============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. HIS 7 0.900 36.753 16.084 49.737 -99.200 -91.000 PHE 8 1.000 41.950 12.797 54.349 -99.200 -91.000 HIS 14 0.900 43.482 12.578 39.735 -99.200 -91.000 TRP 24 1.040 41.888 -9.155 55.687 -99.200 -91.000 TRP6 24 1.020 44.255 -9.150 55.559 -99.200 -91.000 HIS 28 0.900 24.131 -7.645 50.341 -99.200 -91.000 TYR 39 0.840 31.190 2.561 53.323 -99.200 -91.000 HIS 41 0.900 38.821 4.807 49.664 -99.200 -91.000 TYR 48 0.840 42.818 -7.979 50.140 -99.200 -91.000 PHE 72 1.000 40.444 7.361 45.239 -99.200 -91.000 TRP 78 1.040 50.754 -11.659 46.608 -99.200 -91.000 TRP6 78 1.020 50.510 -10.841 48.812 -99.200 -91.000 TYR 102 0.840 38.972 5.608 35.856 -99.200 -91.000 TYR 106 0.840 48.001 -1.805 40.523 -99.200 -91.000 HIS 107 0.900 48.004 2.168 48.072 -99.200 -91.000 HIS 109 0.900 48.386 -6.710 49.296 -99.200 -91.000 TRP 110 1.040 52.329 -7.345 52.272 -99.200 -91.000 TRP6 110 1.020 52.868 -6.943 54.539 -99.200 -91.000 PHE 112 1.000 59.546 -7.283 52.544 -99.200 -91.000 HIS 119 0.900 55.393 -23.800 50.251 -99.200 -91.000 PHE 130 1.000 59.967 -4.357 45.077 -99.200 -91.000 TRP 136 1.040 57.284 4.524 41.835 -99.200 -91.000 TRP6 136 1.020 55.491 4.082 43.315 -99.200 -91.000 TYR 156 0.840 57.388 0.925 50.207 -99.200 -91.000 HIS 180 0.900 46.098 -0.963 65.744 -99.200 -91.000 TRP 183 1.040 52.370 -0.124 64.231 -99.200 -91.000 TRP6 183 1.020 54.423 -0.473 65.362 -99.200 -91.000 PHE 189 1.000 50.240 10.319 60.183 -99.200 -91.000 HIS 195 0.900 59.931 12.866 51.787 -99.200 -91.000 HIS 198 0.900 45.554 10.679 52.725 -99.200 -91.000 TYR 202 0.840 46.995 -2.437 56.855 -99.200 -91.000 HIS 211 0.900 35.308 -7.229 71.347 -99.200 -91.000 TRP 233 1.040 42.927 7.812 67.748 -99.200 -91.000 TRP6 233 1.020 44.661 6.664 66.624 -99.200 -91.000 PHE 258 1.000 32.598 12.138 57.618 -99.200 -91.000 TRP 260 1.040 30.093 11.426 65.478 -99.200 -91.000 TRP6 260 1.020 31.737 10.078 66.530 -99.200 -91.000 PHE 267 1.000 43.379 12.423 68.547 -99.200 -91.000 PHE 286 1.000 56.510 -10.443 52.657 -99.200 -91.000 HIS 291 0.900 68.376 -21.942 55.429 -99.200 -91.000 TYR 294 0.840 63.706 -9.111 53.919 -99.200 -91.000 TRP 301 1.040 57.679 -4.538 60.082 -99.200 -91.000 TRP6 301 1.020 56.188 -3.425 58.626 -99.200 -91.000 HIS 303 0.900 66.883 -4.954 62.619 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bgqA1 GLY 9 HA2 -0.07 0.12 0.23 -0.51 4.01 3.77 2bgqA1 GLY 9 HA3 -0.08 -0.02 0.15 -0.51 4.01 3.56 2bgqA1 GLN 10 H -0.09 0.16 0.07 -0.55 8.47 8.07 2bgqA1 GLN 10 HA -0.16 0.15 0.62 -0.75 4.36 4.21 2bgqA1 GLN 10 HB2 -0.09 0.01 0.14 -0.04 2.15 2.17 2bgqA1 GLN 10 HB3 -0.08 -0.02 0.07 -0.04 2.02 1.95 2bgqA1 GLN 10 HG2 -0.07 0.02 0.09 -0.04 2.40 2.40 2bgqA1 GLN 10 HG3 -0.07 -0.04 -0.07 -0.04 2.39 2.16 2bgqA1 GLN 10 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.86 2bgqA1 GLN 10 HE22 -0.05 0.02 -0.02 -0.04 7.69 7.60 2bgqA1 GLY 11 H -0.12 0.22 -0.86 -0.55 8.43 7.13 2bgqA1 GLY 11 HA2 -0.07 0.18 -0.08 -0.51 4.01 3.54 2bgqA1 GLY 11 HA3 -0.16 0.05 0.19 -0.51 4.01 3.58 2bgqA1 GLU 12 H -0.07 -0.01 -0.33 -0.55 8.60 7.65 2bgqA1 GLU 12 HA 0.15 0.28 0.83 -0.75 4.29 4.80 2bgqA1 GLU 12 HB2 -0.05 -0.06 -0.04 -0.04 2.09 1.90 2bgqA1 GLU 12 HB3 -0.03 -0.04 0.10 -0.04 1.99 1.98 2bgqA1 GLU 12 HG2 -0.07 0.25 -0.25 -0.04 2.34 2.23 2bgqA1 GLU 12 HG3 -0.03 -0.08 -0.06 -0.04 2.34 2.13 2bgqA1 GLN 13 H -0.08 0.09 -0.14 -0.55 8.47 7.80 2bgqA1 GLN 13 HA -0.22 0.04 0.62 -0.75 4.36 4.05 2bgqA1 GLN 13 HB2 -0.26 -0.01 0.10 -0.04 2.15 1.94 2bgqA1 GLN 13 HB3 -0.56 0.06 0.06 -0.04 2.02 1.55 2bgqA1 GLN 13 HG2 -0.62 0.03 0.10 -0.04 2.40 1.87 2bgqA1 GLN 13 HG3 -0.34 -0.06 0.07 -0.04 2.39 2.02 2bgqA1 GLN 13 HE21 -0.36 -0.11 0.10 -0.04 6.97 6.56 2bgqA1 GLN 13 HE22 -0.69 0.22 0.16 -0.04 7.69 7.34 2bgqA1 ASP 14 H -0.23 0.14 0.18 -0.55 8.40 7.94 2bgqA1 ASP 14 HA -0.01 0.19 0.62 -0.75 4.63 4.67 2bgqA1 ASP 14 HB2 -0.39 0.02 0.17 -0.04 2.71 2.46 2bgqA1 ASP 14 HB3 -0.69 0.05 0.09 -0.04 2.70 2.10 2bgqA1 HIS 15 H -0.40 0.22 -0.18 -0.55 8.41 7.50 2bgqA1 HIS 15 HA -0.02 0.03 0.54 -0.75 4.63 4.44 2bgqA1 HIS 15 HB2 -0.07 0.03 -0.25 -0.04 3.26 2.94 2bgqA1 HIS 15 HB3 -0.08 0.09 -0.24 -0.04 3.20 2.93 2bgqA1 HIS 15 HD2 -0.06 0.00 -0.32 -0.04 6.97 6.55 2bgqA1 HIS 15 HE1 -0.11 -0.01 -0.06 -0.04 7.75 7.53 2bgqA1 PHE 16 H 0.12 0.74 0.24 -0.55 8.34 8.89 2bgqA1 PHE 16 HA -0.22 0.15 0.85 -0.75 4.62 4.65 2bgqA1 PHE 16 HB2 -0.50 -0.02 -0.04 -0.04 3.15 2.55 2bgqA1 PHE 16 HB3 -0.40 0.05 -0.07 -0.04 3.06 2.60 2bgqA1 PHE 16 HD2 -0.08 0.02 -0.17 -0.04 7.28 7.01 2bgqA1 PHE 16 HE2 0.07 0.02 -0.16 -0.04 7.38 7.27 2bgqA1 PHE 16 HZ 0.05 0.08 -0.32 -0.04 7.32 7.10 2bgqA1 VAL 17 H -0.01 0.19 0.08 -0.55 8.24 7.95 2bgqA1 VAL 17 HA 0.07 0.17 0.64 -0.75 4.13 4.26 2bgqA1 VAL 17 HB 0.01 -0.02 0.11 -0.04 2.12 2.18 2bgqA1 VAL 17 HG13 0.02 0.10 -0.17 -0.04 0.97 0.89 2bgqA1 VAL 17 HG23 0.01 -0.02 -0.09 -0.04 0.95 0.81 2bgqA1 LEU 18 H 0.09 0.80 0.14 -0.55 8.37 8.85 2bgqA1 LEU 18 HA 0.08 0.16 0.45 -0.75 4.35 4.29 2bgqA1 LEU 18 HB2 0.16 -0.13 0.06 -0.04 1.64 1.69 2bgqA1 LEU 18 HB3 0.14 -0.07 0.14 -0.04 1.64 1.81 2bgqA1 LEU 18 HG 0.12 0.26 -0.03 -0.04 1.64 1.94 2bgqA1 LEU 18 HD13 0.26 -0.03 -0.15 -0.04 0.93 0.97 2bgqA1 LEU 18 HD23 0.02 0.00 -0.22 -0.04 0.89 0.66 2bgqA1 LYS 19 H 0.10 0.21 0.23 -0.55 8.42 8.41 2bgqA1 LYS 19 HA 0.05 0.13 0.39 -0.75 4.32 4.14 2bgqA1 LYS 19 HB2 0.09 0.08 0.21 -0.04 1.87 2.22 2bgqA1 LYS 19 HB3 0.08 -0.02 0.00 -0.04 1.79 1.81 2bgqA1 LYS 19 HG2 0.07 0.04 0.02 -0.04 1.46 1.55 2bgqA1 LYS 19 HG3 0.05 -0.05 0.08 -0.04 1.46 1.51 2bgqA1 LYS 19 HD2 0.05 -0.05 0.10 -0.04 1.69 1.75 2bgqA1 LYS 19 HD3 0.07 0.24 0.13 -0.04 1.68 2.08 2bgqA1 LYS 19 HE2 0.05 0.05 0.03 -0.04 2.99 3.08 2bgqA1 LYS 19 HE3 0.04 -0.07 0.04 -0.04 2.99 2.96 2bgqA1 SER 20 H 0.09 -0.02 -0.36 -0.55 8.46 7.62 2bgqA1 SER 20 HA 0.01 0.15 0.57 -0.75 4.49 4.47 2bgqA1 SER 20 HB2 0.06 0.06 0.13 -0.04 3.95 4.17 2bgqA1 SER 20 HB3 0.13 0.01 0.10 -0.04 3.93 4.13 2bgqA1 GLY 21 H 0.01 0.59 -0.41 -0.55 8.43 8.06 2bgqA1 GLY 21 HA2 -0.02 0.06 0.22 -0.51 4.01 3.76 2bgqA1 GLY 21 HA3 -0.11 0.14 0.70 -0.51 4.01 4.23 2bgqA1 HIS 22 H -0.11 -0.00 -0.33 -0.55 8.41 7.42 2bgqA1 HIS 22 HA 0.07 0.07 0.43 -0.75 4.63 4.45 2bgqA1 HIS 22 HB2 0.14 -0.10 -0.02 -0.04 3.26 3.25 2bgqA1 HIS 22 HB3 0.18 0.11 -0.06 -0.04 3.20 3.39 2bgqA1 HIS 22 HD2 0.04 0.01 -0.01 -0.04 6.97 6.96 2bgqA1 HIS 22 HE1 0.00 0.07 0.04 -0.04 7.75 7.82 2bgqA1 ALA 23 H 0.19 0.13 0.17 -0.55 8.40 8.35 2bgqA1 ALA 23 HA 0.12 0.18 0.67 -0.75 4.34 4.56 2bgqA1 ALA 23 HB3 0.07 0.00 -0.00 -0.04 1.41 1.44 2bgqA1 MET 24 H -0.01 0.86 0.33 -0.55 8.47 9.10 2bgqA1 MET 24 HA -0.93 0.22 0.89 -0.75 4.52 3.95 2bgqA1 MET 24 HB2 -0.75 -0.04 -0.17 -0.04 2.15 1.15 2bgqA1 MET 24 HB3 -0.28 0.01 0.03 -0.04 2.03 1.74 2bgqA1 MET 24 HG2 -0.44 0.19 -0.48 -0.04 2.63 1.86 2bgqA1 MET 24 HG3 -1.85 -0.03 -0.15 -0.04 2.56 0.49 2bgqA1 MET 24 HE3 0.06 -0.03 -0.25 -0.04 2.10 1.85 2bgqA1 PRO 25 HA 0.09 0.12 0.58 -0.51 4.44 4.72 2bgqA1 PRO 25 HB2 0.22 -0.01 -0.01 -0.04 2.28 2.44 2bgqA1 PRO 25 HB3 0.12 0.08 0.11 -0.04 2.02 2.28 2bgqA1 PRO 25 HG2 0.13 0.10 -0.17 -0.04 2.03 2.05 2bgqA1 PRO 25 HG3 0.03 0.08 -0.01 -0.04 2.03 2.09 2bgqA1 PRO 25 HD2 -0.56 0.01 0.11 -0.04 3.68 3.21 2bgqA1 PRO 25 HD3 -0.18 0.27 0.10 -0.04 3.65 3.80 2bgqA1 ALA 26 H 0.19 0.57 0.11 -0.55 8.40 8.72 2bgqA1 ALA 26 HA 0.51 -0.02 0.29 -0.75 4.34 4.37 2bgqA1 ALA 26 HB3 0.30 -0.00 -0.10 -0.04 1.41 1.56 2bgqA1 VAL 27 H 0.20 0.13 -0.09 -0.55 8.24 7.93 2bgqA1 VAL 27 HA 0.11 0.33 1.14 -0.75 4.13 4.97 2bgqA1 VAL 27 HB 0.03 -0.03 0.12 -0.04 2.12 2.20 2bgqA1 VAL 27 HG13 0.06 -0.01 -0.16 -0.04 0.97 0.82 2bgqA1 VAL 27 HG23 0.02 0.01 -0.04 -0.04 0.95 0.90 2bgqA1 GLY 28 H -0.00 0.54 0.36 -0.55 8.43 8.78 2bgqA1 GLY 28 HA2 0.08 0.25 1.02 -0.51 4.01 4.86 2bgqA1 GLY 28 HA3 -0.86 -0.08 0.10 -0.51 4.01 2.65 2bgqA1 LEU 29 H 0.12 0.77 0.42 -0.55 8.37 9.13 2bgqA1 LEU 29 HA -0.05 0.14 0.68 -0.75 4.35 4.36 2bgqA1 LEU 29 HB2 -0.53 0.03 0.11 -0.04 1.64 1.22 2bgqA1 LEU 29 HB3 -0.07 -0.06 0.24 -0.04 1.64 1.71 2bgqA1 LEU 29 HG -0.09 0.07 -0.28 -0.04 1.64 1.31 2bgqA1 LEU 29 HD13 -0.33 0.01 0.03 -0.04 0.93 0.60 2bgqA1 LEU 29 HD23 -0.16 -0.03 -0.11 -0.04 0.89 0.55 2bgqA1 GLY 30 H 0.02 0.44 0.14 -0.55 8.43 8.49 2bgqA1 GLY 30 HA2 0.09 0.09 0.59 -0.51 4.01 4.27 2bgqA1 GLY 30 HA3 0.07 -0.03 0.14 -0.51 4.01 3.68 2bgqA1 THR 31 H 0.17 0.22 0.20 -0.55 8.28 8.32 2bgqA1 THR 31 HA 0.06 0.27 0.97 -0.75 4.39 4.94 2bgqA1 THR 31 HB 0.10 -0.08 0.12 -0.04 4.32 4.42 2bgqA1 THR 31 HG23 0.07 0.07 -0.16 -0.04 1.22 1.16 2bgqA1 TRP 32 H 0.13 0.07 -0.11 -0.55 7.97 7.51 2bgqA1 TRP 32 HA -1.42 0.01 0.11 -0.75 4.62 2.56 2bgqA1 TRP 32 HB2 -0.34 -0.01 0.01 -0.04 3.23 2.84 2bgqA1 TRP 32 HB3 -0.17 0.01 -0.04 -0.04 3.23 2.99 2bgqA1 TRP 32 HD1 -0.12 0.02 -0.06 -0.04 7.22 7.03 2bgqA1 TRP 32 HE1 -0.04 0.02 -0.03 -0.04 10.20 10.11 2bgqA1 TRP 32 HE3 -0.03 -0.02 -0.06 -0.04 7.59 7.43 2bgqA1 TRP 32 HZ2 0.04 0.02 -0.04 -0.04 7.44 7.42 2bgqA1 TRP 32 HZ3 0.30 -0.01 -0.07 -0.04 7.13 7.31 2bgqA1 TRP 32 HH2 0.19 -0.02 -0.06 -0.04 7.19 7.26 2bgqA1 ASP 37 HA 0.03 -0.05 0.21 -0.75 4.63 4.07 2bgqA1 ASP 37 HB2 0.02 0.06 0.11 -0.04 2.71 2.85 2bgqA1 ASP 37 HB3 0.08 0.01 0.19 -0.04 2.70 2.93 2bgqA1 THR 38 H 0.02 0.18 0.11 -0.55 8.28 8.05 2bgqA1 THR 38 HA 0.02 0.12 0.41 -0.75 4.39 4.19 2bgqA1 THR 38 HB 0.02 -0.08 0.04 -0.04 4.32 4.26 2bgqA1 THR 38 HG23 0.02 0.02 -0.15 -0.04 1.22 1.08 2bgqA1 ALA 39 H 0.03 0.08 -0.11 -0.55 8.40 7.86 2bgqA1 ALA 39 HA 0.01 0.17 0.41 -0.75 4.34 4.17 2bgqA1 ALA 39 HB3 0.03 0.01 0.05 -0.04 1.41 1.46 2bgqA1 HIS 40 H 0.13 0.08 -0.18 -0.55 8.41 7.89 2bgqA1 HIS 40 HA 0.00 0.07 0.35 -0.75 4.63 4.30 2bgqA1 HIS 40 HB2 0.00 0.00 0.08 -0.04 3.26 3.31 2bgqA1 HIS 40 HB3 0.00 0.08 0.10 -0.04 3.20 3.34 2bgqA1 HIS 40 HD2 0.00 0.06 -0.07 -0.04 6.97 6.91 2bgqA1 HIS 40 HE1 0.01 0.02 -0.03 -0.04 7.75 7.71 2bgqA1 SER 41 H 0.06 0.48 -0.13 -0.55 8.46 8.32 2bgqA1 SER 41 HA -0.20 -0.05 0.35 -0.75 4.49 3.84 2bgqA1 SER 41 HB2 0.04 0.07 0.10 -0.04 3.95 4.12 2bgqA1 SER 41 HB3 -0.01 0.05 0.15 -0.04 3.93 4.08 2bgqA1 VAL 42 H -0.04 0.65 -0.12 -0.55 8.24 8.17 2bgqA1 VAL 42 HA -0.07 0.00 0.37 -0.75 4.13 3.67 2bgqA1 VAL 42 HB -0.02 0.07 0.20 -0.04 2.12 2.33 2bgqA1 VAL 42 HG13 -0.00 0.04 -0.30 -0.04 0.97 0.67 2bgqA1 VAL 42 HG23 -0.01 -0.01 0.01 -0.04 0.95 0.90 2bgqA1 ARG 43 H -0.06 0.62 0.04 -0.55 8.46 8.51 2bgqA1 ARG 43 HA -0.02 0.10 0.43 -0.75 4.34 4.10 2bgqA1 ARG 43 HB2 -0.01 0.03 0.19 -0.04 1.90 2.06 2bgqA1 ARG 43 HB3 -0.06 0.01 0.20 -0.04 1.80 1.90 2bgqA1 ARG 43 HG2 -0.01 -0.02 -0.17 -0.04 1.67 1.43 2bgqA1 ARG 43 HG3 0.00 -0.02 -0.04 -0.04 1.67 1.57 2bgqA1 ARG 43 HD2 0.02 -0.04 -0.04 -0.04 3.22 3.12 2bgqA1 ARG 43 HD3 0.02 0.02 -0.07 -0.04 3.22 3.14 2bgqA1 THR 44 H -0.22 0.78 -0.06 -0.55 8.28 8.22 2bgqA1 THR 44 HA -0.06 0.02 0.42 -0.75 4.39 4.01 2bgqA1 THR 44 HB -0.31 0.06 0.07 -0.04 4.32 4.11 2bgqA1 THR 44 HG23 -0.04 -0.03 -0.07 -0.04 1.22 1.04 2bgqA1 ALA 45 H -0.12 0.77 -0.04 -0.55 8.40 8.47 2bgqA1 ALA 45 HA 0.02 -0.04 0.43 -0.75 4.34 3.99 2bgqA1 ALA 45 HB3 -0.39 0.02 0.08 -0.04 1.41 1.08 2bgqA1 ILE 46 H 0.01 0.44 -0.36 -0.55 8.25 7.79 2bgqA1 ILE 46 HA 0.16 0.16 0.70 -0.75 4.18 4.45 2bgqA1 ILE 46 HB 0.04 0.07 0.14 -0.04 1.89 2.10 2bgqA1 ILE 46 HG12 0.13 0.11 -0.24 -0.04 1.49 1.45 2bgqA1 ILE 46 HG13 0.06 -0.08 -0.12 -0.04 1.21 1.04 2bgqA1 ILE 46 HG23 0.06 0.05 -0.15 -0.04 0.93 0.85 2bgqA1 ILE 46 HD13 0.05 -0.03 -0.16 -0.04 0.88 0.69 2bgqA1 THR 47 H 0.03 0.54 0.15 -0.55 8.28 8.44 2bgqA1 THR 47 HA 0.04 0.16 0.57 -0.75 4.39 4.41 2bgqA1 THR 47 HB 0.02 -0.03 0.09 -0.04 4.32 4.37 2bgqA1 THR 47 HG23 0.02 0.03 0.06 -0.04 1.22 1.29 2bgqA1 GLU 48 H 0.05 0.44 -0.05 -0.55 8.60 8.49 2bgqA1 GLU 48 HA 0.05 0.25 1.07 -0.75 4.29 4.90 2bgqA1 GLU 48 HB2 0.04 0.01 0.03 -0.04 2.09 2.13 2bgqA1 GLU 48 HB3 0.04 -0.05 0.04 -0.04 1.99 1.98 2bgqA1 GLU 48 HG2 0.03 0.06 -0.33 -0.04 2.34 2.05 2bgqA1 GLU 48 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 2bgqA1 ALA 49 H 0.12 0.22 0.07 -0.55 8.40 8.26 2bgqA1 ALA 49 HA 0.12 0.09 0.63 -0.75 4.34 4.43 2bgqA1 ALA 49 HB3 0.36 0.05 0.12 -0.04 1.41 1.90 2bgqA1 GLY 50 H 0.13 0.09 -0.29 -0.55 8.43 7.81 2bgqA1 GLY 50 HA2 0.06 0.09 0.24 -0.51 4.01 3.89 2bgqA1 GLY 50 HA3 0.03 0.08 0.62 -0.51 4.01 4.23 2bgqA1 TYR 51 H 0.34 0.54 0.15 -0.55 8.29 8.77 2bgqA1 TYR 51 HA 0.09 0.06 0.44 -0.75 4.56 4.40 2bgqA1 TYR 51 HB2 0.05 -0.02 -0.38 -0.04 3.06 2.67 2bgqA1 TYR 51 HB3 0.08 -0.09 -0.08 -0.04 2.98 2.84 2bgqA1 TYR 51 HD2 0.05 0.11 0.02 -0.04 7.15 7.30 2bgqA1 TYR 51 HE2 0.04 0.06 -0.23 -0.04 6.85 6.68 2bgqA1 ARG 52 H 0.21 0.05 0.31 -0.55 8.46 8.47 2bgqA1 ARG 52 HA 0.14 0.15 0.77 -0.75 4.34 4.66 2bgqA1 ARG 52 HB2 0.10 -0.05 0.11 -0.04 1.90 2.02 2bgqA1 ARG 52 HB3 0.10 0.22 0.30 -0.04 1.80 2.38 2bgqA1 ARG 52 HG2 0.07 0.17 -0.50 -0.04 1.67 1.36 2bgqA1 ARG 52 HG3 0.04 -0.07 -0.01 -0.04 1.67 1.59 2bgqA1 ARG 52 HD2 0.06 0.10 0.03 -0.04 3.22 3.37 2bgqA1 ARG 52 HD3 0.08 0.07 0.08 -0.04 3.22 3.42 2bgqA1 HIS 53 H 0.33 0.05 0.25 -0.55 8.41 8.50 2bgqA1 HIS 53 HA 0.26 0.36 1.06 -0.75 4.63 5.55 2bgqA1 HIS 53 HB2 0.12 0.03 -0.04 -0.04 3.26 3.34 2bgqA1 HIS 53 HB3 0.18 0.24 0.22 -0.04 3.20 3.79 2bgqA1 HIS 53 HD2 0.27 0.08 -0.36 -0.04 6.97 6.91 2bgqA1 HIS 53 HE1 0.10 -0.03 -0.28 -0.04 7.75 7.50 2bgqA1 VAL 54 H 0.38 0.73 0.34 -0.55 8.24 9.15 2bgqA1 VAL 54 HA 0.12 0.13 1.07 -0.75 4.13 4.70 2bgqA1 VAL 54 HB 0.12 -0.04 0.10 -0.04 2.12 2.26 2bgqA1 VAL 54 HG13 0.06 -0.01 -0.16 -0.04 0.97 0.82 2bgqA1 VAL 54 HG23 0.09 0.01 -0.23 -0.04 0.95 0.78 2bgqA1 ASP 55 H 0.09 0.78 0.13 -0.55 8.40 8.85 2bgqA1 ASP 55 HA 0.22 0.12 0.91 -0.75 4.63 5.12 2bgqA1 ASP 55 HB2 0.14 0.05 -0.19 -0.04 2.71 2.66 2bgqA1 ASP 55 HB3 0.10 -0.03 -0.07 -0.04 2.70 2.66 2bgqA1 THR 56 H 0.14 0.54 0.17 -0.55 8.28 8.58 2bgqA1 THR 56 HA 0.31 0.02 0.66 -0.75 4.39 4.63 2bgqA1 THR 56 HB 0.11 0.11 -0.28 -0.04 4.32 4.22 2bgqA1 THR 56 HG23 0.04 0.08 -0.10 -0.04 1.22 1.20 2bgqA1 ALA 57 H -0.10 0.25 0.13 -0.55 8.40 8.14 2bgqA1 ALA 57 HA -0.17 -0.05 0.67 -0.75 4.34 4.03 2bgqA1 ALA 57 HB3 -1.08 0.05 -0.08 -0.04 1.41 0.25 2bgqA1 ALA 58 H -0.03 0.42 0.28 -0.55 8.40 8.52 2bgqA1 ALA 58 HA -0.04 0.03 0.49 -0.75 4.34 4.06 2bgqA1 ALA 58 HB3 0.07 0.04 0.17 -0.04 1.41 1.65 2bgqA1 GLU 59 H -0.08 0.07 -0.15 -0.55 8.60 7.89 2bgqA1 GLU 59 HA -0.42 0.12 0.35 -0.75 4.29 3.58 2bgqA1 GLU 59 HB2 -0.39 -0.09 0.06 -0.04 2.09 1.63 2bgqA1 GLU 59 HB3 -0.30 -0.01 -0.03 -0.04 1.99 1.61 2bgqA1 GLU 59 HG2 -1.80 0.03 0.03 -0.04 2.34 0.56 2bgqA1 GLU 59 HG3 -3.75 -0.03 -0.04 -0.04 2.34 -1.52 2bgqA1 TYR 60 H -0.41 0.09 -0.38 -0.55 8.29 7.05 2bgqA1 TYR 60 HA -0.31 0.12 0.34 -0.75 4.56 3.95 2bgqA1 TYR 60 HB2 -0.08 -0.13 0.02 -0.04 3.06 2.83 2bgqA1 TYR 60 HB3 -0.18 0.16 0.02 -0.04 2.98 2.95 2bgqA1 TYR 60 HD2 -0.15 0.02 -0.14 -0.04 7.15 6.83 2bgqA1 TYR 60 HE2 0.19 0.01 -0.18 -0.04 6.85 6.82 2bgqA1 GLY 61 H -0.06 0.20 -0.26 -0.55 8.43 7.76 2bgqA1 GLY 61 HA2 -0.05 0.03 0.34 -0.51 4.01 3.82 2bgqA1 GLY 61 HA3 -0.06 0.19 0.57 -0.51 4.01 4.20 2bgqA1 VAL 62 H 0.04 0.07 -0.03 -0.55 8.24 7.76 2bgqA1 VAL 62 HA 0.00 0.27 0.98 -0.75 4.13 4.63 2bgqA1 VAL 62 HB 0.03 -0.09 0.09 -0.04 2.12 2.11 2bgqA1 VAL 62 HG13 -0.00 0.07 -0.25 -0.04 0.97 0.75 2bgqA1 VAL 62 HG23 0.12 0.03 -0.14 -0.04 0.95 0.92 2bgqA1 GLU 63 H 0.01 0.13 0.02 -0.55 8.60 8.20 2bgqA1 GLU 63 HA 0.02 0.08 0.34 -0.75 4.29 3.97 2bgqA1 GLU 63 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.11 2bgqA1 GLU 63 HB3 -0.00 0.14 -0.15 -0.04 1.99 1.93 2bgqA1 GLU 63 HG2 0.01 0.09 -0.08 -0.04 2.34 2.32 2bgqA1 GLU 63 HG3 -0.00 -0.07 -0.15 -0.04 2.34 2.08 2bgqA1 LYS 64 H -0.00 0.08 -0.26 -0.55 8.42 7.69 2bgqA1 LYS 64 HA -0.01 0.39 0.39 -0.75 4.32 4.34 2bgqA1 LYS 64 HB2 -0.01 -0.05 0.06 -0.04 1.87 1.84 2bgqA1 LYS 64 HB3 -0.00 0.01 -0.04 -0.04 1.79 1.71 2bgqA1 LYS 64 HG2 -0.01 0.10 0.08 -0.04 1.46 1.60 2bgqA1 LYS 64 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.45 2bgqA1 LYS 64 HD2 -0.01 0.03 0.00 -0.04 1.69 1.67 2bgqA1 LYS 64 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.62 2bgqA1 LYS 64 HE2 -0.00 -0.05 -0.09 -0.04 2.99 2.81 2bgqA1 LYS 64 HE3 -0.00 0.03 -0.06 -0.04 2.99 2.91 2bgqA1 GLU 65 H 0.00 0.09 -0.30 -0.55 8.60 7.85 2bgqA1 GLU 65 HA 0.01 0.07 0.47 -0.75 4.29 4.08 2bgqA1 GLU 65 HB2 0.01 0.17 0.13 -0.04 2.09 2.36 2bgqA1 GLU 65 HB3 0.01 -0.22 0.02 -0.04 1.99 1.76 2bgqA1 GLU 65 HG2 0.00 0.02 0.06 -0.04 2.34 2.38 2bgqA1 GLU 65 HG3 0.01 0.00 0.08 -0.04 2.34 2.39 2bgqA1 VAL 66 H 0.02 0.50 -0.11 -0.55 8.24 8.10 2bgqA1 VAL 66 HA 0.01 0.01 0.32 -0.75 4.13 3.72 2bgqA1 VAL 66 HB 0.02 0.05 0.11 -0.04 2.12 2.26 2bgqA1 VAL 66 HG13 0.02 0.01 -0.21 -0.04 0.97 0.76 2bgqA1 VAL 66 HG23 0.05 0.01 -0.08 -0.04 0.95 0.88 2bgqA1 GLY 67 H -0.00 0.77 -0.14 -0.55 8.43 8.51 2bgqA1 GLY 67 HA2 -0.02 0.10 0.45 -0.51 4.01 4.03 2bgqA1 GLY 67 HA3 -0.01 0.24 0.36 -0.51 4.01 4.09 2bgqA1 LYS 68 H -0.00 0.40 -0.18 -0.55 8.42 8.09 2bgqA1 LYS 68 HA -0.00 0.04 0.44 -0.75 4.32 4.05 2bgqA1 LYS 68 HB2 0.01 0.06 0.21 -0.04 1.87 2.11 2bgqA1 LYS 68 HB3 0.01 -0.08 0.04 -0.04 1.79 1.72 2bgqA1 LYS 68 HG2 0.00 -0.02 0.05 -0.04 1.46 1.45 2bgqA1 LYS 68 HG3 -0.00 0.29 0.12 -0.04 1.46 1.83 2bgqA1 LYS 68 HD2 0.00 -0.10 0.00 -0.04 1.69 1.56 2bgqA1 LYS 68 HD3 0.01 -0.04 0.02 -0.04 1.68 1.62 2bgqA1 LYS 68 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 2bgqA1 LYS 68 HE3 -0.00 0.03 -0.06 -0.04 2.99 2.92 2bgqA1 GLY 69 H 0.00 0.54 -0.11 -0.55 8.43 8.32 2bgqA1 GLY 69 HA2 0.00 -0.02 0.48 -0.51 4.01 3.97 2bgqA1 GLY 69 HA3 -0.00 0.04 0.41 -0.51 4.01 3.95 2bgqA1 LEU 70 H -0.00 0.62 -0.18 -0.55 8.37 8.26 2bgqA1 LEU 70 HA 0.00 0.01 0.40 -0.75 4.35 4.01 2bgqA1 LEU 70 HB2 -0.02 0.20 0.17 -0.04 1.64 1.95 2bgqA1 LEU 70 HB3 -0.02 -0.03 -0.02 -0.04 1.64 1.52 2bgqA1 LEU 70 HG -0.00 0.19 -0.05 -0.04 1.64 1.74 2bgqA1 LEU 70 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.75 2bgqA1 LEU 70 HD23 0.02 -0.03 -0.11 -0.04 0.89 0.73 2bgqA1 LYS 71 H -0.01 0.65 -0.04 -0.55 8.42 8.47 2bgqA1 LYS 71 HA -0.01 0.04 0.45 -0.75 4.32 4.04 2bgqA1 LYS 71 HB2 -0.01 0.13 0.14 -0.04 1.87 2.09 2bgqA1 LYS 71 HB3 -0.00 0.03 0.19 -0.04 1.79 1.96 2bgqA1 LYS 71 HG2 0.00 -0.05 -0.15 -0.04 1.46 1.23 2bgqA1 LYS 71 HG3 -0.00 -0.03 0.06 -0.04 1.46 1.44 2bgqA1 LYS 71 HD2 -0.01 0.07 0.02 -0.04 1.69 1.73 2bgqA1 LYS 71 HD3 -0.00 -0.03 0.00 -0.04 1.68 1.61 2bgqA1 LYS 71 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.95 2bgqA1 LYS 71 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.93 2bgqA1 ALA 72 H 0.00 0.51 -0.14 -0.55 8.40 8.23 2bgqA1 ALA 72 HA 0.01 -0.00 0.38 -0.75 4.34 3.97 2bgqA1 ALA 72 HB3 0.01 0.02 0.09 -0.04 1.41 1.48 2bgqA1 ALA 73 H 0.01 0.44 -0.20 -0.55 8.40 8.09 2bgqA1 ALA 73 HA 0.01 0.02 0.40 -0.75 4.34 4.02 2bgqA1 ALA 73 HB3 0.02 0.03 0.09 -0.04 1.41 1.50 2bgqA1 MET 74 H 0.01 0.48 -0.24 -0.55 8.47 8.16 2bgqA1 MET 74 HA 0.01 0.27 0.62 -0.75 4.52 4.67 2bgqA1 MET 74 HB2 -0.00 0.07 0.20 -0.04 2.15 2.38 2bgqA1 MET 74 HB3 0.00 -0.11 0.04 -0.04 2.03 1.92 2bgqA1 MET 74 HG2 0.01 0.12 -0.08 -0.04 2.63 2.63 2bgqA1 MET 74 HG3 -0.00 0.17 0.02 -0.04 2.56 2.71 2bgqA1 MET 74 HE3 -0.03 0.03 -0.15 -0.04 2.10 1.91 2bgqA1 GLU 75 H 0.01 0.73 0.06 -0.55 8.60 8.85 2bgqA1 GLU 75 HA 0.01 -0.01 0.43 -0.75 4.29 3.96 2bgqA1 GLU 75 HB2 0.01 0.08 0.11 -0.04 2.09 2.25 2bgqA1 GLU 75 HB3 0.01 -0.09 0.11 -0.04 1.99 1.98 2bgqA1 GLU 75 HG2 0.00 -0.06 0.05 -0.04 2.34 2.29 2bgqA1 GLU 75 HG3 0.00 0.30 0.11 -0.04 2.34 2.71 2bgqA1 ALA 76 H 0.01 0.19 -0.93 -0.55 8.40 7.13 2bgqA1 ALA 76 HA 0.01 0.04 0.61 -0.75 4.34 4.25 2bgqA1 ALA 76 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 2bgqA1 GLY 77 H 0.01 0.56 -0.40 -0.55 8.43 8.06 2bgqA1 GLY 77 HA2 0.01 -0.06 0.26 -0.51 4.01 3.71 2bgqA1 GLY 77 HA3 0.01 0.15 0.84 -0.51 4.01 4.50 2bgqA1 ILE 78 H 0.02 0.42 0.05 -0.55 8.25 8.18 2bgqA1 ILE 78 HA 0.02 0.04 0.59 -0.75 4.18 4.08 2bgqA1 ILE 78 HB 0.02 -0.03 -0.18 -0.04 1.89 1.67 2bgqA1 ILE 78 HG12 0.02 0.08 -0.06 -0.04 1.49 1.49 2bgqA1 ILE 78 HG13 0.03 -0.04 -0.12 -0.04 1.21 1.04 2bgqA1 ILE 78 HG23 0.03 0.01 -0.22 -0.04 0.93 0.72 2bgqA1 ILE 78 HD13 0.03 0.01 -0.10 -0.04 0.88 0.78 2bgqA1 ASP 79 H 0.02 0.14 0.18 -0.55 8.40 8.19 2bgqA1 ASP 79 HA 0.02 0.09 0.50 -0.75 4.63 4.49 2bgqA1 ASP 79 HB2 0.02 0.07 0.16 -0.04 2.71 2.91 2bgqA1 ASP 79 HB3 0.03 -0.16 -0.03 -0.04 2.70 2.49 2bgqA1 ARG 80 H 0.02 0.15 0.19 -0.55 8.46 8.27 2bgqA1 ARG 80 HA 0.00 0.13 0.38 -0.75 4.34 4.09 2bgqA1 ARG 80 HB2 0.01 0.05 0.15 -0.04 1.90 2.07 2bgqA1 ARG 80 HB3 0.06 -0.07 0.16 -0.04 1.80 1.90 2bgqA1 ARG 80 HG2 0.08 -0.03 -0.01 -0.04 1.67 1.67 2bgqA1 ARG 80 HG3 0.11 0.04 -0.28 -0.04 1.67 1.50 2bgqA1 ARG 80 HD2 -0.09 0.01 0.09 -0.04 3.22 3.18 2bgqA1 ARG 80 HD3 -0.11 0.02 0.03 -0.04 3.22 3.12 2bgqA1 LYS 81 H 0.05 0.03 -0.13 -0.55 8.42 7.82 2bgqA1 LYS 81 HA 0.11 0.12 0.36 -0.75 4.32 4.16 2bgqA1 LYS 81 HB2 0.05 0.05 0.08 -0.04 1.87 2.00 2bgqA1 LYS 81 HB3 0.05 -0.03 0.08 -0.04 1.79 1.85 2bgqA1 LYS 81 HG2 0.03 -0.14 -0.03 -0.04 1.46 1.28 2bgqA1 LYS 81 HG3 0.03 0.09 -0.25 -0.04 1.46 1.29 2bgqA1 LYS 81 HD2 0.02 0.03 -0.03 -0.04 1.69 1.67 2bgqA1 LYS 81 HD3 0.02 -0.02 0.00 -0.04 1.68 1.64 2bgqA1 LYS 81 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.93 2bgqA1 LYS 81 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 2bgqA1 ASP 82 H 0.04 0.30 -0.68 -0.55 8.40 7.52 2bgqA1 ASP 82 HA 0.05 0.12 0.72 -0.75 4.63 4.76 2bgqA1 ASP 82 HB2 0.03 0.11 0.06 -0.04 2.71 2.87 2bgqA1 ASP 82 HB3 0.03 0.00 0.13 -0.04 2.70 2.82 2bgqA1 LEU 83 H 0.05 0.50 -0.18 -0.55 8.37 8.19 2bgqA1 LEU 83 HA 0.10 0.25 0.99 -0.75 4.35 4.94 2bgqA1 LEU 83 HB2 -0.00 0.07 0.11 -0.04 1.64 1.77 2bgqA1 LEU 83 HB3 0.04 -0.11 -0.07 -0.04 1.64 1.46 2bgqA1 LEU 83 HG 0.03 0.08 -0.22 -0.04 1.64 1.50 2bgqA1 LEU 83 HD13 0.01 -0.04 -0.12 -0.04 0.93 0.74 2bgqA1 LEU 83 HD23 0.07 0.01 -0.09 -0.04 0.89 0.83 2bgqA1 PHE 84 H 0.21 0.84 0.39 -0.55 8.34 9.24 2bgqA1 PHE 84 HA -0.03 0.12 0.93 -0.75 4.62 4.89 2bgqA1 PHE 84 HB2 -0.03 0.12 0.05 -0.04 3.15 3.26 2bgqA1 PHE 84 HB3 -0.12 -0.14 0.27 -0.04 3.06 3.03 2bgqA1 PHE 84 HD2 -0.22 0.05 -0.13 -0.04 7.28 6.94 2bgqA1 PHE 84 HE2 -0.05 -0.03 -0.26 -0.04 7.38 7.00 2bgqA1 PHE 84 HZ -0.01 -0.03 -0.25 -0.04 7.32 6.98 2bgqA1 VAL 85 H -0.33 0.16 0.16 -0.55 8.24 7.68 2bgqA1 VAL 85 HA 0.09 0.28 1.14 -0.75 4.13 4.88 2bgqA1 VAL 85 HB -0.19 -0.08 0.12 -0.04 2.12 1.93 2bgqA1 VAL 85 HG13 -0.03 0.00 -0.12 -0.04 0.97 0.78 2bgqA1 VAL 85 HG23 -0.07 0.03 -0.17 -0.04 0.95 0.70 2bgqA1 THR 86 H 0.13 0.63 0.37 -0.55 8.28 8.86 2bgqA1 THR 86 HA -0.01 0.34 1.18 -0.75 4.39 5.15 2bgqA1 THR 86 HB 0.26 -0.07 0.09 -0.04 4.32 4.56 2bgqA1 THR 86 HG23 0.10 -0.01 -0.23 -0.04 1.22 1.03 2bgqA1 SER 87 H 0.09 0.66 0.41 -0.55 8.46 9.07 2bgqA1 SER 87 HA 0.06 0.22 0.62 -0.75 4.49 4.63 2bgqA1 SER 87 HB2 0.05 0.08 -0.25 -0.04 3.95 3.78 2bgqA1 SER 87 HB3 0.23 0.05 -0.07 -0.04 3.93 4.09 2bgqA1 LYS 88 H 0.03 0.01 0.25 -0.55 8.42 8.16 2bgqA1 LYS 88 HA -0.19 0.32 0.97 -0.75 4.32 4.67 2bgqA1 LYS 88 HB2 -0.28 -0.19 -0.01 -0.04 1.87 1.35 2bgqA1 LYS 88 HB3 -0.13 0.06 -0.12 -0.04 1.79 1.57 2bgqA1 LYS 88 HG2 0.04 0.08 -0.35 -0.04 1.46 1.18 2bgqA1 LYS 88 HG3 -0.10 0.14 -0.27 -0.04 1.46 1.18 2bgqA1 LYS 88 HD2 -0.86 -0.12 -0.13 -0.04 1.69 0.54 2bgqA1 LYS 88 HD3 -0.44 0.05 -0.17 -0.04 1.68 1.08 2bgqA1 LYS 88 HE2 -0.05 -0.01 -0.17 -0.04 2.99 2.71 2bgqA1 LYS 88 HE3 0.09 0.03 -0.22 -0.04 2.99 2.86 2bgqA1 ILE 89 H -0.33 0.64 0.29 -0.55 8.25 8.30 2bgqA1 ILE 89 HA 0.14 0.06 0.73 -0.75 4.18 4.36 2bgqA1 ILE 89 HB -0.16 0.05 0.03 -0.04 1.89 1.76 2bgqA1 ILE 89 HG12 0.08 0.05 -0.33 -0.04 1.49 1.24 2bgqA1 ILE 89 HG13 0.15 -0.06 0.03 -0.04 1.21 1.29 2bgqA1 ILE 89 HG23 -0.15 0.06 0.09 -0.04 0.93 0.89 2bgqA1 ILE 89 HD13 0.11 0.07 -0.07 -0.04 0.88 0.95 2bgqA1 TRP 90 H 0.33 0.14 0.16 -0.55 7.97 8.06 2bgqA1 TRP 90 HA 0.18 0.12 0.66 -0.75 4.62 4.83 2bgqA1 TRP 90 HB2 0.09 -0.07 0.08 -0.04 3.23 3.29 2bgqA1 TRP 90 HB3 0.05 0.04 0.07 -0.04 3.23 3.35 2bgqA1 TRP 90 HD1 -0.00 -0.01 -0.05 -0.04 7.22 7.11 2bgqA1 TRP 90 HE1 -0.08 0.11 -0.02 -0.04 10.20 10.17 2bgqA1 TRP 90 HE3 0.01 -0.04 -0.02 -0.04 7.59 7.50 2bgqA1 TRP 90 HZ2 -0.24 0.09 -0.06 -0.04 7.44 7.19 2bgqA1 TRP 90 HZ3 -0.50 0.04 -0.09 -0.04 7.13 6.53 2bgqA1 TRP 90 HH2 -0.26 0.03 -0.08 -0.04 7.19 6.84 2bgqA1 CYS 91 H -1.63 0.15 0.17 -0.55 8.50 6.64 2bgqA1 CYS 91 HA -0.39 0.17 0.43 -0.75 4.58 4.04 2bgqA1 CYS 91 HB2 -1.12 -0.06 0.07 -0.04 2.97 1.82 2bgqA1 CYS 91 HB3 -0.38 0.08 0.01 -0.04 2.97 2.64 2bgqA1 THR 92 H -0.10 0.04 -0.25 -0.55 8.28 7.42 2bgqA1 THR 92 HA -0.00 0.37 0.51 -0.75 4.39 4.51 2bgqA1 THR 92 HB 0.09 0.01 0.03 -0.04 4.32 4.42 2bgqA1 THR 92 HG23 0.18 0.01 -0.11 -0.04 1.22 1.26 2bgqA1 ASN 93 H 0.05 0.57 -0.27 -0.55 8.53 8.33 2bgqA1 ASN 93 HA 0.07 0.19 0.84 -0.75 4.76 5.11 2bgqA1 ASN 93 HB2 0.12 0.00 0.05 -0.04 2.88 3.01 2bgqA1 ASN 93 HB3 0.10 0.12 0.14 -0.04 2.79 3.11 2bgqA1 ASN 93 HD21 0.12 0.02 -0.02 -0.04 7.03 7.11 2bgqA1 ASN 93 HD22 0.17 -0.11 0.04 -0.04 7.74 7.80 2bgqA1 LEU 94 H -0.03 0.43 -0.37 -0.55 8.37 7.86 2bgqA1 LEU 94 HA 0.09 0.09 0.53 -0.75 4.35 4.30 2bgqA1 LEU 94 HB2 -0.21 0.12 0.15 -0.04 1.64 1.66 2bgqA1 LEU 94 HB3 -0.24 -0.08 0.00 -0.04 1.64 1.28 2bgqA1 LEU 94 HG -0.17 -0.05 -0.22 -0.04 1.64 1.15 2bgqA1 LEU 94 HD13 -0.60 0.08 0.01 -0.04 0.93 0.38 2bgqA1 LEU 94 HD23 -0.01 -0.01 -0.16 -0.04 0.89 0.67 2bgqA1 ALA 95 H 0.10 0.66 -0.22 -0.55 8.40 8.40 2bgqA1 ALA 95 HA 0.13 0.11 0.55 -0.75 4.34 4.38 2bgqA1 ALA 95 HB3 0.07 0.02 -0.07 -0.04 1.41 1.39 2bgqA1 PRO 96 HA 0.07 0.11 0.37 -0.51 4.44 4.48 2bgqA1 PRO 96 HB2 0.04 -0.01 0.08 -0.04 2.28 2.36 2bgqA1 PRO 96 HB3 0.04 0.14 0.04 -0.04 2.02 2.20 2bgqA1 PRO 96 HG2 0.04 0.06 0.05 -0.04 2.03 2.14 2bgqA1 PRO 96 HG3 0.06 -0.09 -0.31 -0.04 2.03 1.65 2bgqA1 PRO 96 HD2 0.06 0.13 0.16 -0.04 3.68 3.99 2bgqA1 PRO 96 HD3 0.09 0.14 0.12 -0.04 3.65 3.96 2bgqA1 GLU 97 H 0.05 0.11 -0.18 -0.55 8.60 8.03 2bgqA1 GLU 97 HA 0.03 0.12 0.49 -0.75 4.29 4.18 2bgqA1 GLU 97 HB2 0.03 0.04 0.13 -0.04 2.09 2.24 2bgqA1 GLU 97 HB3 0.03 -0.00 0.08 -0.04 1.99 2.06 2bgqA1 GLU 97 HG2 0.04 -0.08 -0.04 -0.04 2.34 2.23 2bgqA1 GLU 97 HG3 0.04 0.06 -0.28 -0.04 2.34 2.12 2bgqA1 ARG 98 H 0.06 0.52 -0.35 -0.55 8.46 8.14 2bgqA1 ARG 98 HA 0.05 0.16 0.88 -0.75 4.34 4.67 2bgqA1 ARG 98 HB2 0.07 0.10 0.07 -0.04 1.90 2.10 2bgqA1 ARG 98 HB3 0.07 -0.06 0.19 -0.04 1.80 1.95 2bgqA1 ARG 98 HG2 0.05 0.03 -0.06 -0.04 1.67 1.64 2bgqA1 ARG 98 HG3 0.05 -0.12 -0.19 -0.04 1.67 1.37 2bgqA1 ARG 98 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.18 2bgqA1 ARG 98 HD3 0.05 0.02 -0.02 -0.04 3.22 3.23 2bgqA1 VAL 99 H 0.06 0.34 -0.09 -0.55 8.24 8.01 2bgqA1 VAL 99 HA 0.11 0.09 0.53 -0.75 4.13 4.11 2bgqA1 VAL 99 HB 0.06 0.05 0.15 -0.04 2.12 2.34 2bgqA1 VAL 99 HG13 0.10 -0.01 -0.23 -0.04 0.97 0.78 2bgqA1 VAL 99 HG23 0.09 0.05 0.02 -0.04 0.95 1.08 2bgqA1 ARG 100 H 0.04 0.19 -0.02 -0.55 8.46 8.12 2bgqA1 ARG 100 HA 0.01 0.08 0.37 -0.75 4.34 4.05 2bgqA1 ARG 100 HB2 0.01 0.04 0.10 -0.04 1.90 2.00 2bgqA1 ARG 100 HB3 0.02 0.06 0.09 -0.04 1.80 1.93 2bgqA1 ARG 100 HG2 -0.00 0.03 -0.03 -0.04 1.67 1.63 2bgqA1 ARG 100 HG3 -0.00 -0.03 -0.25 -0.04 1.67 1.35 2bgqA1 ARG 100 HD2 -0.02 0.04 -0.03 -0.04 3.22 3.17 2bgqA1 ARG 100 HD3 -0.02 -0.09 0.05 -0.04 3.22 3.12 2bgqA1 PRO 101 HA 0.01 0.06 0.41 -0.51 4.44 4.41 2bgqA1 PRO 101 HB2 0.04 0.06 -0.01 -0.04 2.28 2.33 2bgqA1 PRO 101 HB3 0.02 0.02 0.07 -0.04 2.02 2.09 2bgqA1 PRO 101 HG2 0.03 0.17 0.12 -0.04 2.03 2.31 2bgqA1 PRO 101 HG3 0.02 0.02 0.05 -0.04 2.03 2.08 2bgqA1 PRO 101 HD2 0.04 -0.00 -0.36 -0.04 3.68 3.32 2bgqA1 PRO 101 HD3 0.03 0.08 0.06 -0.04 3.65 3.77 2bgqA1 ALA 102 H 0.07 0.37 -0.51 -0.55 8.40 7.78 2bgqA1 ALA 102 HA 0.07 0.02 0.47 -0.75 4.34 4.14 2bgqA1 ALA 102 HB3 0.14 0.04 0.16 -0.04 1.41 1.71 2bgqA1 LEU 103 H 0.05 0.54 -0.07 -0.55 8.37 8.33 2bgqA1 LEU 103 HA -0.17 -0.01 0.45 -0.75 4.35 3.86 2bgqA1 LEU 103 HB2 -0.21 0.00 0.05 -0.04 1.64 1.45 2bgqA1 LEU 103 HB3 -0.09 0.14 0.14 -0.04 1.64 1.78 2bgqA1 LEU 103 HG -0.38 0.02 -0.12 -0.04 1.64 1.12 2bgqA1 LEU 103 HD13 -0.14 0.02 -0.36 -0.04 0.93 0.40 2bgqA1 LEU 103 HD23 -0.73 -0.03 -0.06 -0.04 0.89 0.03 2bgqA1 GLU 104 H -0.03 0.59 -0.08 -0.55 8.60 8.54 2bgqA1 GLU 104 HA -0.05 0.08 0.38 -0.75 4.29 3.94 2bgqA1 GLU 104 HB2 -0.01 0.04 0.08 -0.04 2.09 2.16 2bgqA1 GLU 104 HB3 -0.02 -0.01 0.01 -0.04 1.99 1.92 2bgqA1 GLU 104 HG2 -0.04 0.01 -0.00 -0.04 2.34 2.27 2bgqA1 GLU 104 HG3 -0.03 0.29 0.07 -0.04 2.34 2.63 2bgqA1 ASN 105 H -0.00 0.42 -0.38 -0.55 8.53 8.02 2bgqA1 ASN 105 HA -0.01 0.04 0.41 -0.75 4.76 4.45 2bgqA1 ASN 105 HB2 0.02 0.18 0.16 -0.04 2.88 3.19 2bgqA1 ASN 105 HB3 0.02 0.07 0.09 -0.04 2.79 2.93 2bgqA1 ASN 105 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.96 2bgqA1 ASN 105 HD22 0.02 -0.01 -0.07 -0.04 7.74 7.64 2bgqA1 THR 106 H -0.02 0.37 -0.34 -0.55 8.28 7.75 2bgqA1 THR 106 HA -0.01 -0.08 0.41 -0.75 4.39 3.95 2bgqA1 THR 106 HB -0.09 0.21 0.22 -0.04 4.32 4.62 2bgqA1 THR 106 HG23 -0.06 -0.02 -0.23 -0.04 1.22 0.86 2bgqA1 LEU 107 H -0.08 0.64 -0.12 -0.55 8.37 8.27 2bgqA1 LEU 107 HA -0.08 -0.03 0.27 -0.75 4.35 3.76 2bgqA1 LEU 107 HB2 -0.06 0.07 0.09 -0.04 1.64 1.71 2bgqA1 LEU 107 HB3 -0.06 0.27 -0.02 -0.04 1.64 1.79 2bgqA1 LEU 107 HG -0.14 0.07 -0.09 -0.04 1.64 1.44 2bgqA1 LEU 107 HD13 -0.07 -0.01 -0.15 -0.04 0.93 0.67 2bgqA1 LEU 107 HD23 -0.11 -0.01 -0.34 -0.04 0.89 0.38 2bgqA1 LYS 108 H -0.03 0.44 -0.32 -0.55 8.42 7.96 2bgqA1 LYS 108 HA -0.02 0.07 0.46 -0.75 4.32 4.08 2bgqA1 LYS 108 HB2 -0.02 -0.01 0.08 -0.04 1.87 1.88 2bgqA1 LYS 108 HB3 -0.02 0.09 0.20 -0.04 1.79 2.03 2bgqA1 LYS 108 HG2 -0.01 -0.05 -0.02 -0.04 1.46 1.34 2bgqA1 LYS 108 HG3 -0.01 0.01 -0.37 -0.04 1.46 1.05 2bgqA1 LYS 108 HD2 -0.01 0.02 0.00 -0.04 1.69 1.66 2bgqA1 LYS 108 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2bgqA1 LYS 108 HE2 -0.01 -0.01 -0.10 -0.04 2.99 2.83 2bgqA1 LYS 108 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2bgqA1 ASP 109 H -0.02 0.54 -0.08 -0.55 8.40 8.29 2bgqA1 ASP 109 HA -0.01 0.04 0.40 -0.75 4.63 4.30 2bgqA1 ASP 109 HB2 -0.01 0.09 0.08 -0.04 2.71 2.82 2bgqA1 ASP 109 HB3 -0.01 -0.23 -0.16 -0.04 2.70 2.26 2bgqA1 LEU 110 H -0.03 0.52 -0.28 -0.55 8.37 8.02 2bgqA1 LEU 110 HA -0.02 0.02 0.54 -0.75 4.35 4.14 2bgqA1 LEU 110 HB2 -0.06 0.10 -0.02 -0.04 1.64 1.62 2bgqA1 LEU 110 HB3 -0.06 0.00 -0.03 -0.04 1.64 1.51 2bgqA1 LEU 110 HG -0.02 -0.07 -0.09 -0.04 1.64 1.42 2bgqA1 LEU 110 HD13 -0.05 -0.02 -0.19 -0.04 0.93 0.64 2bgqA1 LEU 110 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.76 2bgqA1 GLN 111 H -0.03 0.19 -0.66 -0.55 8.47 7.42 2bgqA1 GLN 111 HA -0.03 0.05 0.33 -0.75 4.36 3.95 2bgqA1 GLN 111 HB2 -0.02 0.15 -0.05 -0.04 2.15 2.19 2bgqA1 GLN 111 HB3 -0.02 -0.08 0.19 -0.04 2.02 2.07 2bgqA1 GLN 111 HG2 -0.02 0.02 0.02 -0.04 2.40 2.38 2bgqA1 GLN 111 HG3 -0.02 0.07 -0.24 -0.04 2.39 2.17 2bgqA1 GLN 111 HE21 -0.01 -0.08 -0.05 -0.04 6.97 6.79 2bgqA1 GLN 111 HE22 -0.01 0.05 -0.09 -0.04 7.69 7.60 2bgqA1 LEU 112 H -0.06 0.50 0.03 -0.55 8.37 8.29 2bgqA1 LEU 112 HA -0.07 0.18 0.88 -0.75 4.35 4.58 2bgqA1 LEU 112 HB2 -0.15 -0.07 -0.09 -0.04 1.64 1.29 2bgqA1 LEU 112 HB3 -0.24 0.02 0.14 -0.04 1.64 1.52 2bgqA1 LEU 112 HG -0.09 0.11 -0.50 -0.04 1.64 1.12 2bgqA1 LEU 112 HD13 -0.18 -0.01 -0.07 -0.04 0.93 0.63 2bgqA1 LEU 112 HD23 -0.12 0.04 -0.06 -0.04 0.89 0.71 2bgqA1 ASP 113 H -0.03 0.18 0.13 -0.55 8.40 8.14 2bgqA1 ASP 113 HA -0.00 0.17 0.82 -0.75 4.63 4.87 2bgqA1 ASP 113 HB2 0.04 0.02 0.15 -0.04 2.71 2.88 2bgqA1 ASP 113 HB3 0.02 -0.02 0.01 -0.04 2.70 2.67 2bgqA1 TYR 114 H -0.14 0.11 -0.10 -0.55 8.29 7.61 2bgqA1 TYR 114 HA -0.11 0.16 0.38 -0.75 4.56 4.23 2bgqA1 TYR 114 HB2 -0.11 0.11 0.05 -0.04 3.06 3.07 2bgqA1 TYR 114 HB3 -0.08 0.18 -0.14 -0.04 2.98 2.90 2bgqA1 TYR 114 HD2 -0.11 0.05 -0.31 -0.04 7.15 6.74 2bgqA1 TYR 114 HE2 -0.12 -0.04 -0.15 -0.04 6.85 6.50 2bgqA1 ILE 115 H -0.05 0.67 0.29 -0.55 8.25 8.61 2bgqA1 ILE 115 HA -0.36 0.18 0.85 -0.75 4.18 4.10 2bgqA1 ILE 115 HB -0.16 0.04 0.00 -0.04 1.89 1.74 2bgqA1 ILE 115 HG12 -0.22 0.07 -0.06 -0.04 1.49 1.25 2bgqA1 ILE 115 HG13 -0.15 -0.04 -0.16 -0.04 1.21 0.82 2bgqA1 ILE 115 HG23 -0.16 -0.02 -0.23 -0.04 0.93 0.47 2bgqA1 ILE 115 HD13 -0.31 0.00 -0.19 -0.04 0.88 0.34 2bgqA1 ASP 116 H -0.34 0.37 0.30 -0.55 8.40 8.19 2bgqA1 ASP 116 HA -0.23 0.08 0.75 -0.75 4.63 4.47 2bgqA1 ASP 116 HB2 -1.24 0.05 0.18 -0.04 2.71 1.65 2bgqA1 ASP 116 HB3 -1.37 0.03 0.04 -0.04 2.70 1.36 2bgqA1 LEU 117 H -0.24 0.46 0.30 -0.55 8.37 8.34 2bgqA1 LEU 117 HA -0.06 0.49 0.96 -0.75 4.35 4.99 2bgqA1 LEU 117 HB2 0.16 0.06 -0.28 -0.04 1.64 1.54 2bgqA1 LEU 117 HB3 0.05 -0.08 -0.04 -0.04 1.64 1.53 2bgqA1 LEU 117 HG -0.54 -0.08 -0.38 -0.04 1.64 0.60 2bgqA1 LEU 117 HD13 0.02 0.07 -0.34 -0.04 0.93 0.64 2bgqA1 LEU 117 HD23 0.16 -0.00 -0.26 -0.04 0.89 0.74 2bgqA1 TYR 118 H -0.00 0.57 0.28 -0.55 8.29 8.58 2bgqA1 TYR 118 HA -0.09 0.24 0.91 -0.75 4.56 4.86 2bgqA1 TYR 118 HB2 -0.08 0.01 -0.19 -0.04 3.06 2.75 2bgqA1 TYR 118 HB3 -0.09 0.00 0.10 -0.04 2.98 2.95 2bgqA1 TYR 118 HD2 -0.05 0.02 -0.16 -0.04 7.15 6.91 2bgqA1 TYR 118 HE2 -0.00 -0.02 -0.21 -0.04 6.85 6.57 2bgqA1 HIS 119 H -0.05 0.59 0.32 -0.55 8.41 8.72 2bgqA1 HIS 119 HA 0.03 0.28 0.76 -0.75 4.63 4.95 2bgqA1 HIS 119 HB2 -0.05 -0.05 -0.17 -0.04 3.26 2.95 2bgqA1 HIS 119 HB3 0.01 0.06 -0.33 -0.04 3.20 2.89 2bgqA1 HIS 119 HD2 0.06 -0.01 -0.25 -0.04 6.97 6.72 2bgqA1 HIS 119 HE1 0.12 0.02 -0.35 -0.04 7.75 7.49 2bgqA1 ILE 120 H 0.20 0.39 0.30 -0.55 8.25 8.59 2bgqA1 ILE 120 HA 0.05 0.07 0.65 -0.75 4.18 4.20 2bgqA1 ILE 120 HB 0.25 -0.04 0.23 -0.04 1.89 2.28 2bgqA1 ILE 120 HG12 0.38 0.13 0.06 -0.04 1.49 2.02 2bgqA1 ILE 120 HG13 0.51 0.00 -0.00 -0.04 1.21 1.68 2bgqA1 ILE 120 HG23 0.16 -0.02 -0.25 -0.04 0.93 0.78 2bgqA1 ILE 120 HD13 0.23 -0.01 -0.07 -0.04 0.88 0.99 2bgqA1 HIS 121 H 0.16 0.44 0.14 -0.55 8.41 8.61 2bgqA1 HIS 121 HA 0.03 0.01 0.27 -0.75 4.63 4.19 2bgqA1 HIS 121 HB2 0.26 0.12 -0.07 -0.04 3.26 3.54 2bgqA1 HIS 121 HB3 0.33 -0.06 0.07 -0.04 3.20 3.49 2bgqA1 HIS 121 HD2 -0.03 0.07 -0.06 -0.04 6.97 6.90 2bgqA1 HIS 121 HE1 -0.08 -0.08 -0.11 -0.04 7.75 7.44 2bgqA1 TRP 122 H 0.16 0.19 0.01 -0.55 7.97 7.78 2bgqA1 TRP 122 HA 0.04 0.34 0.65 -0.75 4.62 4.89 2bgqA1 TRP 122 HB2 -0.16 -0.10 0.03 -0.04 3.23 2.96 2bgqA1 TRP 122 HB3 -0.09 0.07 -0.02 -0.04 3.23 3.16 2bgqA1 TRP 122 HD1 -0.23 -0.17 -0.24 -0.04 7.22 6.55 2bgqA1 TRP 122 HE1 0.33 -0.05 -0.11 -0.04 10.20 10.33 2bgqA1 TRP 122 HE3 -0.02 0.12 0.03 -0.04 7.59 7.68 2bgqA1 TRP 122 HZ2 0.39 -0.05 -0.06 -0.04 7.44 7.68 2bgqA1 TRP 122 HZ3 0.08 0.07 -0.08 -0.04 7.13 7.15 2bgqA1 TRP 122 HH2 0.42 -0.04 -0.15 -0.04 7.19 7.39 2bgqA1 PRO 123 HA -0.41 0.09 0.57 -0.51 4.44 4.19 2bgqA1 PRO 123 HB2 -0.65 -0.04 0.24 -0.04 2.28 1.79 2bgqA1 PRO 123 HB3 -0.77 0.01 0.08 -0.04 2.02 1.30 2bgqA1 PRO 123 HG2 -1.27 -0.00 0.10 -0.04 2.03 0.82 2bgqA1 PRO 123 HG3 -0.79 0.03 0.20 -0.04 2.03 1.42 2bgqA1 PRO 123 HD2 0.03 0.04 0.20 -0.04 3.68 3.92 2bgqA1 PRO 123 HD3 -0.11 0.37 0.16 -0.04 3.65 4.02 2bgqA1 PHE 124 H -0.39 0.43 -0.43 -0.55 8.34 7.40 2bgqA1 PHE 124 HA -0.32 0.14 0.77 -0.75 4.62 4.45 2bgqA1 PHE 124 HB2 -0.84 -0.08 -0.12 -0.04 3.15 2.06 2bgqA1 PHE 124 HB3 -0.41 0.11 -0.02 -0.04 3.06 2.70 2bgqA1 PHE 124 HD2 -0.91 -0.05 -0.10 -0.04 7.28 6.18 2bgqA1 PHE 124 HE2 -1.06 0.00 -0.01 -0.04 7.38 6.27 2bgqA1 PHE 124 HZ -0.76 0.17 0.12 -0.04 7.32 6.81 2bgqA1 ARG 125 H 0.01 0.26 0.05 -0.55 8.46 8.23 2bgqA1 ARG 125 HA -0.16 0.24 0.87 -0.75 4.34 4.54 2bgqA1 ARG 125 HB2 0.04 -0.01 -0.04 -0.04 1.90 1.85 2bgqA1 ARG 125 HB3 0.08 0.03 -0.27 -0.04 1.80 1.59 2bgqA1 ARG 125 HG2 0.03 -0.05 -0.29 -0.04 1.67 1.32 2bgqA1 ARG 125 HG3 0.00 0.07 0.04 -0.04 1.67 1.74 2bgqA1 ARG 125 HD2 0.12 0.08 0.03 -0.04 3.22 3.41 2bgqA1 ARG 125 HD3 0.08 -0.08 -0.08 -0.04 3.22 3.10 2bgqA1 LEU 126 H -0.07 0.35 -0.01 -0.55 8.37 8.09 2bgqA1 LEU 126 HA 0.01 0.33 1.07 -0.75 4.35 5.01 2bgqA1 LEU 126 HB2 -0.10 -0.21 -0.11 -0.04 1.64 1.18 2bgqA1 LEU 126 HB3 -0.02 0.10 0.02 -0.04 1.64 1.70 2bgqA1 LEU 126 HG -0.01 -0.06 -0.38 -0.04 1.64 1.15 2bgqA1 LEU 126 HD13 -0.28 -0.02 -0.08 -0.04 0.93 0.51 2bgqA1 LEU 126 HD23 -0.04 0.07 0.02 -0.04 0.89 0.90 2bgqA1 LYS 127 H 0.02 0.52 0.31 -0.55 8.42 8.71 2bgqA1 LYS 127 HA 0.03 0.04 0.56 -0.75 4.32 4.19 2bgqA1 LYS 127 HB2 0.03 0.07 0.18 -0.04 1.87 2.11 2bgqA1 LYS 127 HB3 0.03 -0.04 0.05 -0.04 1.79 1.79 2bgqA1 LYS 127 HG2 0.03 0.15 -0.01 -0.04 1.46 1.58 2bgqA1 LYS 127 HG3 0.03 -0.08 0.10 -0.04 1.46 1.47 2bgqA1 LYS 127 HD2 0.02 0.16 0.06 -0.04 1.69 1.90 2bgqA1 LYS 127 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.60 2bgqA1 LYS 127 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.95 2bgqA1 LYS 127 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 2bgqA1 ASP 128 H 0.03 0.11 0.17 -0.55 8.40 8.16 2bgqA1 ASP 128 HA 0.05 -0.02 0.49 -0.75 4.63 4.39 2bgqA1 ASP 128 HB2 0.02 0.00 0.15 -0.04 2.71 2.85 2bgqA1 ASP 128 HB3 0.02 0.01 0.04 -0.04 2.70 2.73 2bgqA1 GLY 129 H 0.01 0.06 0.20 -0.55 8.43 8.16 2bgqA1 GLY 129 HA2 -0.06 0.01 0.32 -0.51 4.01 3.77 2bgqA1 GLY 129 HA3 -0.04 0.07 0.46 -0.51 4.01 3.99 2bgqA1 ALA 130 H -0.01 0.07 0.00 -0.55 8.40 7.92 2bgqA1 ALA 130 HA 0.05 0.08 0.55 -0.75 4.34 4.26 2bgqA1 ALA 130 HB3 0.01 0.00 0.07 -0.04 1.41 1.45 2bgqA1 HIS 131 H 0.22 0.01 0.16 -0.55 8.41 8.26 2bgqA1 HIS 131 HA -0.04 0.17 0.78 -0.75 4.63 4.78 2bgqA1 HIS 131 HB2 -0.04 0.05 0.04 -0.04 3.26 3.28 2bgqA1 HIS 131 HB3 -0.04 -0.02 0.06 -0.04 3.20 3.16 2bgqA1 HIS 131 HD2 -0.02 -0.01 -0.02 -0.04 6.97 6.88 2bgqA1 HIS 131 HE1 -0.01 0.03 0.01 -0.04 7.75 7.73 2bgqA1 MET 132 H 0.04 0.14 0.06 -0.55 8.47 8.18 2bgqA1 MET 132 HA -0.08 0.11 0.83 -0.75 4.52 4.63 2bgqA1 MET 132 HB2 -0.05 -0.07 0.14 -0.04 2.15 2.13 2bgqA1 MET 132 HB3 -0.08 0.08 -0.02 -0.04 2.03 1.97 2bgqA1 MET 132 HG2 -0.16 -0.01 -0.20 -0.04 2.63 2.23 2bgqA1 MET 132 HG3 -0.08 -0.04 -0.46 -0.04 2.56 1.94 2bgqA1 MET 132 HE3 -0.08 -0.02 -0.16 -0.04 2.10 1.80 2bgqA1 PRO 133 HA -0.10 0.28 0.35 -0.51 4.44 4.46 2bgqA1 PRO 133 HB2 -0.04 0.21 0.01 -0.04 2.28 2.43 2bgqA1 PRO 133 HB3 -0.05 -0.02 0.11 -0.04 2.02 2.02 2bgqA1 PRO 133 HG2 -0.02 -0.03 -0.08 -0.04 2.03 1.86 2bgqA1 PRO 133 HG3 -0.02 -0.05 0.04 -0.04 2.03 1.96 2bgqA1 PRO 133 HD2 -0.02 0.07 0.36 -0.04 3.68 4.06 2bgqA1 PRO 133 HD3 -0.03 0.01 0.23 -0.04 3.65 3.82 2bgqA1 PRO 134 HA 0.00 0.00 0.55 -0.51 4.44 4.48 2bgqA1 PRO 134 HB2 -0.02 -0.05 -0.06 -0.04 2.28 2.10 2bgqA1 PRO 134 HB3 -0.11 0.17 0.03 -0.04 2.02 2.08 2bgqA1 PRO 134 HG2 -0.03 -0.01 -0.31 -0.04 2.03 1.64 2bgqA1 PRO 134 HG3 -0.09 -0.03 -0.43 -0.04 2.03 1.44 2bgqA1 PRO 134 HD2 -0.08 0.34 -0.05 -0.04 3.68 3.84 2bgqA1 PRO 134 HD3 -0.19 -0.11 -0.38 -0.04 3.65 2.93 2bgqA1 GLU 135 H 0.02 0.01 0.14 -0.55 8.60 8.22 2bgqA1 GLU 135 HA -0.02 0.10 0.48 -0.75 4.29 4.10 2bgqA1 GLU 135 HB2 -0.04 0.01 0.00 -0.04 2.09 2.02 2bgqA1 GLU 135 HB3 -0.06 -0.03 0.11 -0.04 1.99 1.97 2bgqA1 GLU 135 HG2 -0.20 -0.01 0.04 -0.04 2.34 2.13 2bgqA1 GLU 135 HG3 -0.29 0.02 0.01 -0.04 2.34 2.04 2bgqA1 ALA 136 H -0.03 0.10 0.11 -0.55 8.40 8.03 2bgqA1 ALA 136 HA 0.01 0.12 0.46 -0.75 4.34 4.18 2bgqA1 ALA 136 HB3 -0.18 0.01 0.07 -0.04 1.41 1.27 2bgqA1 GLY 137 H 0.01 0.19 0.16 -0.55 8.43 8.25 2bgqA1 GLY 137 HA2 0.01 0.02 0.26 -0.51 4.01 3.79 2bgqA1 GLY 137 HA3 -0.01 0.16 0.62 -0.51 4.01 4.28 2bgqA1 GLU 138 H 0.02 0.29 -0.07 -0.55 8.60 8.29 2bgqA1 GLU 138 HA 0.03 0.18 0.87 -0.75 4.29 4.62 2bgqA1 GLU 138 HB2 0.02 0.14 0.05 -0.04 2.09 2.26 2bgqA1 GLU 138 HB3 0.03 -0.07 0.09 -0.04 1.99 2.00 2bgqA1 GLU 138 HG2 0.05 0.08 -0.22 -0.04 2.34 2.21 2bgqA1 GLU 138 HG3 0.03 0.08 -0.37 -0.04 2.34 2.04 2bgqA1 VAL 139 H 0.05 0.08 0.06 -0.55 8.24 7.88 2bgqA1 VAL 139 HA 0.07 0.27 0.92 -0.75 4.13 4.64 2bgqA1 VAL 139 HB 0.13 -0.06 0.27 -0.04 2.12 2.43 2bgqA1 VAL 139 HG13 0.19 0.02 0.01 -0.04 0.97 1.15 2bgqA1 VAL 139 HG23 0.05 0.02 0.03 -0.04 0.95 1.02 2bgqA1 LEU 140 H 0.06 0.26 -0.13 -0.55 8.37 8.01 2bgqA1 LEU 140 HA 0.07 0.06 0.40 -0.75 4.35 4.13 2bgqA1 LEU 140 HB2 0.07 0.03 -0.17 -0.04 1.64 1.52 2bgqA1 LEU 140 HB3 0.06 -0.09 0.06 -0.04 1.64 1.63 2bgqA1 LEU 140 HG 0.04 0.07 -0.30 -0.04 1.64 1.40 2bgqA1 LEU 140 HD13 0.04 -0.01 -0.13 -0.04 0.93 0.79 2bgqA1 LEU 140 HD23 0.04 -0.01 -0.22 -0.04 0.89 0.66 2bgqA1 GLU 141 H 0.07 0.08 0.12 -0.55 8.60 8.33 2bgqA1 GLU 141 HA 0.12 0.09 0.51 -0.75 4.29 4.26 2bgqA1 GLU 141 HB2 0.05 0.03 0.11 -0.04 2.09 2.25 2bgqA1 GLU 141 HB3 0.06 -0.02 0.09 -0.04 1.99 2.07 2bgqA1 GLU 141 HG2 0.03 -0.01 -0.06 -0.04 2.34 2.26 2bgqA1 GLU 141 HG3 0.05 -0.02 -0.22 -0.04 2.34 2.11 2bgqA1 PHE 142 H 0.18 0.18 0.16 -0.55 8.34 8.31 2bgqA1 PHE 142 HA 0.01 0.26 1.01 -0.75 4.62 5.14 2bgqA1 PHE 142 HB2 -0.03 -0.03 -0.06 -0.04 3.15 2.98 2bgqA1 PHE 142 HB3 -0.07 0.04 0.17 -0.04 3.06 3.16 2bgqA1 PHE 142 HD2 -0.10 0.15 -0.10 -0.04 7.28 7.19 2bgqA1 PHE 142 HE2 0.00 -0.00 -0.16 -0.04 7.38 7.18 2bgqA1 PHE 142 HZ 0.12 0.02 -0.10 -0.04 7.32 7.32 2bgqA1 ASP 143 H 0.11 0.31 0.04 -0.55 8.40 8.32 2bgqA1 ASP 143 HA -0.15 0.12 0.54 -0.75 4.63 4.38 2bgqA1 ASP 143 HB2 0.00 0.10 0.11 -0.04 2.71 2.88 2bgqA1 ASP 143 HB3 0.02 0.02 0.21 -0.04 2.70 2.91 2bgqA1 MET 144 H -0.70 0.60 0.05 -0.55 8.47 7.88 2bgqA1 MET 144 HA -1.30 0.05 0.23 -0.75 4.52 2.74 2bgqA1 MET 144 HB2 -0.74 0.10 0.10 -0.04 2.15 1.56 2bgqA1 MET 144 HB3 -0.31 0.01 0.05 -0.04 2.03 1.73 2bgqA1 MET 144 HG2 -0.09 -0.00 -0.11 -0.04 2.63 2.38 2bgqA1 MET 144 HG3 -0.01 -0.02 0.01 -0.04 2.56 2.51 2bgqA1 MET 144 HE3 -0.11 -0.01 0.04 -0.04 2.10 1.98 2bgqA1 GLU 145 H -0.17 0.10 -0.19 -0.55 8.60 7.79 2bgqA1 GLU 145 HA 0.03 0.16 0.40 -0.75 4.29 4.12 2bgqA1 GLU 145 HB2 -0.04 -0.07 0.04 -0.04 2.09 1.98 2bgqA1 GLU 145 HB3 0.00 0.09 -0.03 -0.04 1.99 2.01 2bgqA1 GLU 145 HG2 -0.04 0.08 -0.02 -0.04 2.34 2.32 2bgqA1 GLU 145 HG3 -0.05 0.10 -0.05 -0.04 2.34 2.29 2bgqA1 GLY 146 H -0.04 0.07 -0.18 -0.55 8.43 7.73 2bgqA1 GLY 146 HA2 0.04 0.10 0.43 -0.51 4.01 4.07 2bgqA1 GLY 146 HA3 0.02 0.02 0.31 -0.51 4.01 3.85 2bgqA1 VAL 147 H 0.03 0.57 -0.21 -0.55 8.24 8.09 2bgqA1 VAL 147 HA 0.12 0.01 0.39 -0.75 4.13 3.90 2bgqA1 VAL 147 HB 0.25 0.10 -0.01 -0.04 2.12 2.43 2bgqA1 VAL 147 HG13 0.29 0.00 -0.23 -0.04 0.97 0.99 2bgqA1 VAL 147 HG23 0.30 -0.01 -0.37 -0.04 0.95 0.83 2bgqA1 TRP 148 H 0.28 0.63 -0.06 -0.55 7.97 8.27 2bgqA1 TRP 148 HA 0.06 0.01 0.41 -0.75 4.62 4.34 2bgqA1 TRP 148 HB2 0.02 0.07 0.13 -0.04 3.23 3.41 2bgqA1 TRP 148 HB3 -0.00 0.07 0.10 -0.04 3.23 3.36 2bgqA1 TRP 148 HD1 0.00 -0.04 -0.11 -0.04 7.22 7.04 2bgqA1 TRP 148 HE1 0.01 0.35 0.06 -0.04 10.20 10.57 2bgqA1 TRP 148 HE3 0.06 -0.05 -0.03 -0.04 7.59 7.53 2bgqA1 TRP 148 HZ2 0.01 0.17 -0.26 -0.04 7.44 7.31 2bgqA1 TRP 148 HZ3 -0.00 0.09 -0.07 -0.04 7.13 7.11 2bgqA1 TRP 148 HH2 0.01 -0.07 -0.28 -0.04 7.19 6.80 2bgqA1 LYS 149 H 0.17 0.55 -0.21 -0.55 8.42 8.37 2bgqA1 LYS 149 HA 0.06 0.03 0.42 -0.75 4.32 4.07 2bgqA1 LYS 149 HB2 0.08 0.10 0.15 -0.04 1.87 2.15 2bgqA1 LYS 149 HB3 0.05 0.11 0.15 -0.04 1.79 2.06 2bgqA1 LYS 149 HG2 0.03 -0.03 -0.00 -0.04 1.46 1.42 2bgqA1 LYS 149 HG3 0.02 -0.03 -0.17 -0.04 1.46 1.23 2bgqA1 LYS 149 HD2 0.04 -0.03 0.09 -0.04 1.69 1.75 2bgqA1 LYS 149 HD3 0.05 0.04 0.04 -0.04 1.68 1.77 2bgqA1 LYS 149 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.95 2bgqA1 LYS 149 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 2bgqA1 GLU 150 H 0.02 0.37 -0.29 -0.55 8.60 8.15 2bgqA1 GLU 150 HA -0.02 0.02 0.44 -0.75 4.29 3.98 2bgqA1 GLU 150 HB2 0.03 0.17 0.20 -0.04 2.09 2.45 2bgqA1 GLU 150 HB3 0.02 -0.11 0.10 -0.04 1.99 1.95 2bgqA1 GLU 150 HG2 0.03 0.20 0.18 -0.04 2.34 2.71 2bgqA1 GLU 150 HG3 0.04 0.17 0.19 -0.04 2.34 2.70 2bgqA1 MET 151 H -0.16 0.36 -0.28 -0.55 8.47 7.85 2bgqA1 MET 151 HA -0.11 -0.01 0.45 -0.75 4.52 4.10 2bgqA1 MET 151 HB2 -0.92 0.19 0.23 -0.04 2.15 1.60 2bgqA1 MET 151 HB3 -0.66 -0.04 0.01 -0.04 2.03 1.30 2bgqA1 MET 151 HG2 -0.05 0.16 -0.04 -0.04 2.63 2.65 2bgqA1 MET 151 HG3 -0.16 -0.04 -0.07 -0.04 2.56 2.26 2bgqA1 MET 151 HE3 -0.18 -0.00 -0.14 -0.04 2.10 1.73 2bgqA1 GLU 152 H -0.38 0.69 -0.02 -0.55 8.60 8.34 2bgqA1 GLU 152 HA -0.23 0.03 0.42 -0.75 4.29 3.76 2bgqA1 GLU 152 HB2 -0.08 0.18 0.17 -0.04 2.09 2.31 2bgqA1 GLU 152 HB3 -0.05 -0.04 0.09 -0.04 1.99 1.94 2bgqA1 GLU 152 HG2 -0.18 0.04 0.08 -0.04 2.34 2.24 2bgqA1 GLU 152 HG3 -0.55 0.33 0.09 -0.04 2.34 2.17 2bgqA1 ASN 153 H -0.09 0.36 -0.36 -0.55 8.53 7.89 2bgqA1 ASN 153 HA -0.04 0.03 0.47 -0.75 4.76 4.47 2bgqA1 ASN 153 HB2 -0.03 0.15 0.12 -0.04 2.88 3.08 2bgqA1 ASN 153 HB3 -0.03 -0.05 0.04 -0.04 2.79 2.71 2bgqA1 ASN 153 HD21 -0.00 -0.05 -0.08 -0.04 7.03 6.87 2bgqA1 ASN 153 HD22 -0.01 -0.05 -0.01 -0.04 7.74 7.63 2bgqA1 LEU 154 H -0.08 0.40 -0.43 -0.55 8.37 7.71 2bgqA1 LEU 154 HA -0.06 0.01 0.41 -0.75 4.35 3.96 2bgqA1 LEU 154 HB2 -0.07 0.31 0.15 -0.04 1.64 1.99 2bgqA1 LEU 154 HB3 -0.09 -0.09 -0.09 -0.04 1.64 1.34 2bgqA1 LEU 154 HG -0.03 0.18 0.04 -0.04 1.64 1.78 2bgqA1 LEU 154 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.83 2bgqA1 LEU 154 HD23 -0.07 -0.02 -0.05 -0.04 0.89 0.70 2bgqA1 VAL 155 H -0.09 0.28 -0.25 -0.55 8.24 7.63 2bgqA1 VAL 155 HA -0.05 0.43 0.48 -0.75 4.13 4.25 2bgqA1 VAL 155 HB -0.05 0.11 0.19 -0.04 2.12 2.33 2bgqA1 VAL 155 HG13 0.01 0.03 -0.07 -0.04 0.97 0.90 2bgqA1 VAL 155 HG23 -0.07 0.01 -0.13 -0.04 0.95 0.72 2bgqA1 LYS 156 H -0.04 0.48 -0.02 -0.55 8.42 8.29 2bgqA1 LYS 156 HA -0.02 0.05 0.40 -0.75 4.32 4.00 2bgqA1 LYS 156 HB2 -0.02 0.02 0.15 -0.04 1.87 1.97 2bgqA1 LYS 156 HB3 -0.01 -0.04 0.02 -0.04 1.79 1.71 2bgqA1 LYS 156 HG2 -0.01 -0.01 0.05 -0.04 1.46 1.45 2bgqA1 LYS 156 HG3 -0.02 0.13 0.08 -0.04 1.46 1.61 2bgqA1 LYS 156 HD2 -0.01 -0.04 -0.05 -0.04 1.69 1.55 2bgqA1 LYS 156 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.60 2bgqA1 LYS 156 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2bgqA1 LYS 156 HE3 0.00 -0.00 -0.05 -0.04 2.99 2.90 2bgqA1 ASP 157 H -0.04 0.45 -0.33 -0.55 8.40 7.93 2bgqA1 ASP 157 HA -0.03 0.06 0.56 -0.75 4.63 4.47 2bgqA1 ASP 157 HB2 -0.04 0.05 0.13 -0.04 2.71 2.80 2bgqA1 ASP 157 HB3 -0.03 -0.06 0.14 -0.04 2.70 2.71 2bgqA1 GLY 158 H -0.04 0.49 -0.64 -0.55 8.43 7.69 2bgqA1 GLY 158 HA2 -0.07 0.11 0.27 -0.51 4.01 3.82 2bgqA1 GLY 158 HA3 -0.07 0.00 0.37 -0.51 4.01 3.80 2bgqA1 LEU 159 H -0.05 0.32 -0.20 -0.55 8.37 7.89 2bgqA1 LEU 159 HA 0.00 0.24 0.71 -0.75 4.35 4.55 2bgqA1 LEU 159 HB2 -0.07 -0.03 -0.00 -0.04 1.64 1.50 2bgqA1 LEU 159 HB3 -0.07 -0.10 -0.01 -0.04 1.64 1.42 2bgqA1 LEU 159 HG -0.04 0.11 -0.13 -0.04 1.64 1.53 2bgqA1 LEU 159 HD13 -0.05 -0.04 -0.04 -0.04 0.93 0.76 2bgqA1 LEU 159 HD23 -0.02 0.02 -0.04 -0.04 0.89 0.80 2bgqA1 VAL 160 H -0.06 0.39 -0.13 -0.55 8.24 7.90 2bgqA1 VAL 160 HA -0.05 0.24 0.74 -0.75 4.13 4.31 2bgqA1 VAL 160 HB -0.07 -0.05 -0.32 -0.04 2.12 1.63 2bgqA1 VAL 160 HG13 -0.02 -0.04 -0.43 -0.04 0.97 0.44 2bgqA1 VAL 160 HG23 -0.20 -0.03 -0.32 -0.04 0.95 0.37 2bgqA1 LYS 161 H -0.07 0.43 0.19 -0.55 8.42 8.42 2bgqA1 LYS 161 HA -0.11 0.10 0.56 -0.75 4.32 4.11 2bgqA1 LYS 161 HB2 -0.22 0.09 0.34 -0.04 1.87 2.03 2bgqA1 LYS 161 HB3 -0.54 -0.07 0.06 -0.04 1.79 1.20 2bgqA1 LYS 161 HG2 -0.08 0.07 -0.05 -0.04 1.46 1.35 2bgqA1 LYS 161 HG3 -0.26 -0.02 0.00 -0.04 1.46 1.14 2bgqA1 LYS 161 HD2 -0.57 -0.04 0.01 -0.04 1.69 1.05 2bgqA1 LYS 161 HD3 -0.22 0.04 0.01 -0.04 1.68 1.46 2bgqA1 LYS 161 HE2 -0.24 -0.01 -0.03 -0.04 2.99 2.66 2bgqA1 LYS 161 HE3 -0.43 0.08 -0.12 -0.04 2.99 2.48 2bgqA1 ASP 162 H -0.05 0.40 0.10 -0.55 8.40 8.30 2bgqA1 ASP 162 HA 0.06 0.14 0.78 -0.75 4.63 4.85 2bgqA1 ASP 162 HB2 0.10 0.11 0.04 -0.04 2.71 2.92 2bgqA1 ASP 162 HB3 0.13 -0.07 -0.03 -0.04 2.70 2.69 2bgqA1 ILE 163 H 0.05 0.24 0.19 -0.55 8.25 8.18 2bgqA1 ILE 163 HA 0.00 0.19 1.06 -0.75 4.18 4.67 2bgqA1 ILE 163 HB -0.45 0.03 0.08 -0.04 1.89 1.51 2bgqA1 ILE 163 HG12 -0.08 -0.02 0.06 -0.04 1.49 1.41 2bgqA1 ILE 163 HG13 0.04 -0.00 -0.06 -0.04 1.21 1.15 2bgqA1 ILE 163 HG23 -0.16 -0.00 -0.15 -0.04 0.93 0.59 2bgqA1 ILE 163 HD13 -0.95 0.02 -0.18 -0.04 0.88 -0.27 2bgqA1 GLY 164 H 0.17 0.62 0.35 -0.55 8.43 9.01 2bgqA1 GLY 164 HA2 0.43 0.08 0.71 -0.51 4.01 4.72 2bgqA1 GLY 164 HA3 0.45 0.06 0.36 -0.51 4.01 4.37 2bgqA1 VAL 165 H 0.11 0.68 0.41 -0.55 8.24 8.89 2bgqA1 VAL 165 HA 0.10 -0.13 1.00 -0.75 4.13 4.35 2bgqA1 VAL 165 HB -0.50 0.10 0.05 -0.04 2.12 1.73 2bgqA1 VAL 165 HG13 -0.29 -0.02 -0.20 -0.04 0.97 0.43 2bgqA1 VAL 165 HG23 -0.57 -0.00 -0.08 -0.04 0.95 0.26 2bgqA1 CYS 166 H 0.02 0.59 0.25 -0.55 8.50 8.81 2bgqA1 CYS 166 HA -0.10 0.26 1.04 -0.75 4.58 5.03 2bgqA1 CYS 166 HB2 -0.14 0.34 0.13 -0.04 2.97 3.25 2bgqA1 CYS 166 HB3 -0.11 -0.05 0.15 -0.04 2.97 2.92 2bgqA1 ASN 167 H 0.07 0.38 0.31 -0.55 8.53 8.75 2bgqA1 ASN 167 HA 0.31 -0.02 0.42 -0.75 4.76 4.72 2bgqA1 ASN 167 HB2 -0.49 0.10 0.08 -0.04 2.88 2.53 2bgqA1 ASN 167 HB3 -0.16 -0.03 0.17 -0.04 2.79 2.73 2bgqA1 ASN 167 HD21 -0.99 -0.12 -0.02 -0.04 7.03 5.87 2bgqA1 ASN 167 HD22 -1.98 0.31 0.07 -0.04 7.74 6.10 2bgqA1 TYR 168 H 0.31 0.07 -0.15 -0.55 8.29 7.97 2bgqA1 TYR 168 HA 0.01 0.22 0.89 -0.75 4.56 4.92 2bgqA1 TYR 168 HB2 0.02 -0.00 -0.16 -0.04 3.06 2.88 2bgqA1 TYR 168 HB3 0.03 0.04 -0.06 -0.04 2.98 2.95 2bgqA1 TYR 168 HD2 -0.05 0.17 -0.27 -0.04 7.15 6.96 2bgqA1 TYR 168 HE2 -0.06 0.04 -0.15 -0.04 6.85 6.64 2bgqA1 THR 169 H 0.06 0.12 0.18 -0.55 8.28 8.09 2bgqA1 THR 169 HA 0.28 0.25 0.81 -0.75 4.39 4.97 2bgqA1 THR 169 HB 0.19 -0.02 0.08 -0.04 4.32 4.53 2bgqA1 THR 169 HG23 0.32 0.04 -0.19 -0.04 1.22 1.35 2bgqA1 VAL 170 H 0.14 0.24 0.13 -0.55 8.24 8.20 2bgqA1 VAL 170 HA 0.11 0.15 0.44 -0.75 4.13 4.08 2bgqA1 VAL 170 HB 0.09 0.00 0.11 -0.04 2.12 2.28 2bgqA1 VAL 170 HG13 0.07 0.03 -0.03 -0.04 0.97 1.00 2bgqA1 VAL 170 HG23 0.09 0.02 -0.02 -0.04 0.95 1.00 2bgqA1 THR 171 H 0.09 0.11 -0.08 -0.55 8.28 7.86 2bgqA1 THR 171 HA 0.04 0.12 0.34 -0.75 4.39 4.14 2bgqA1 THR 171 HB 0.05 -0.07 0.07 -0.04 4.32 4.33 2bgqA1 THR 171 HG23 0.02 0.02 -0.14 -0.04 1.22 1.08 2bgqA1 LYS 172 H 0.01 0.02 -0.25 -0.55 8.42 7.64 2bgqA1 LYS 172 HA -0.05 0.08 0.44 -0.75 4.32 4.03 2bgqA1 LYS 172 HB2 -0.23 -0.15 0.15 -0.04 1.87 1.59 2bgqA1 LYS 172 HB3 -0.45 0.06 0.06 -0.04 1.79 1.42 2bgqA1 LYS 172 HG2 -0.17 0.01 0.04 -0.04 1.46 1.29 2bgqA1 LYS 172 HG3 -0.18 -0.06 0.06 -0.04 1.46 1.24 2bgqA1 LYS 172 HD2 -0.78 0.02 0.12 -0.04 1.69 1.01 2bgqA1 LYS 172 HD3 -0.52 0.01 0.10 -0.04 1.68 1.24 2bgqA1 LYS 172 HE2 -1.00 0.15 0.10 -0.04 2.99 2.19 2bgqA1 LYS 172 HE3 -0.30 -0.05 0.06 -0.04 2.99 2.67 2bgqA1 LEU 173 H 0.14 0.52 -0.19 -0.55 8.37 8.29 2bgqA1 LEU 173 HA 0.06 0.02 0.38 -0.75 4.35 4.06 2bgqA1 LEU 173 HB2 0.14 0.01 0.06 -0.04 1.64 1.80 2bgqA1 LEU 173 HB3 0.08 0.04 0.22 -0.04 1.64 1.94 2bgqA1 LEU 173 HG -0.07 0.03 -0.23 -0.04 1.64 1.32 2bgqA1 LEU 173 HD13 -0.15 -0.00 -0.05 -0.04 0.93 0.69 2bgqA1 LEU 173 HD23 0.08 0.00 -0.16 -0.04 0.89 0.78 2bgqA1 ASN 174 H 0.03 0.76 0.01 -0.55 8.53 8.78 2bgqA1 ASN 174 HA -0.07 0.04 0.35 -0.75 4.76 4.32 2bgqA1 ASN 174 HB2 0.01 0.07 0.13 -0.04 2.88 3.05 2bgqA1 ASN 174 HB3 0.00 -0.03 0.01 -0.04 2.79 2.74 2bgqA1 ASN 174 HD21 0.16 -0.02 -0.00 -0.04 7.03 7.13 2bgqA1 ASN 174 HD22 0.06 0.01 0.01 -0.04 7.74 7.78 2bgqA1 ARG 175 H -0.02 0.46 -0.24 -0.55 8.46 8.11 2bgqA1 ARG 175 HA -0.05 0.00 0.39 -0.75 4.34 3.94 2bgqA1 ARG 175 HB2 -0.04 -0.02 0.12 -0.04 1.90 1.92 2bgqA1 ARG 175 HB3 -0.04 0.10 0.20 -0.04 1.80 2.02 2bgqA1 ARG 175 HG2 -0.09 0.01 -0.35 -0.04 1.67 1.21 2bgqA1 ARG 175 HG3 -0.06 -0.03 -0.00 -0.04 1.67 1.54 2bgqA1 ARG 175 HD2 -0.06 -0.00 0.02 -0.04 3.22 3.13 2bgqA1 ARG 175 HD3 -0.09 0.01 0.03 -0.04 3.22 3.14 2bgqA1 LEU 176 H -0.07 0.59 -0.16 -0.55 8.37 8.19 2bgqA1 LEU 176 HA -0.22 -0.10 0.32 -0.75 4.35 3.60 2bgqA1 LEU 176 HB2 -0.11 -0.02 0.13 -0.04 1.64 1.60 2bgqA1 LEU 176 HB3 -0.27 0.25 0.20 -0.04 1.64 1.78 2bgqA1 LEU 176 HG -0.88 0.02 -0.14 -0.04 1.64 0.60 2bgqA1 LEU 176 HD13 -0.86 -0.04 -0.00 -0.04 0.93 -0.01 2bgqA1 LEU 176 HD23 -0.97 -0.01 -0.04 -0.04 0.89 -0.18 2bgqA1 LEU 177 H -0.17 0.47 -0.21 -0.55 8.37 7.91 2bgqA1 LEU 177 HA -0.19 0.04 0.57 -0.75 4.35 4.01 2bgqA1 LEU 177 HB2 -0.19 0.07 0.10 -0.04 1.64 1.58 2bgqA1 LEU 177 HB3 -0.20 -0.00 0.06 -0.04 1.64 1.46 2bgqA1 LEU 177 HG -0.26 0.17 -0.02 -0.04 1.64 1.48 2bgqA1 LEU 177 HD13 -0.72 -0.02 -0.07 -0.04 0.93 0.09 2bgqA1 LEU 177 HD23 -0.24 0.00 -0.02 -0.04 0.89 0.58 2bgqA1 ARG 178 H -0.09 0.48 -0.12 -0.55 8.46 8.18 2bgqA1 ARG 178 HA -0.04 0.05 0.37 -0.75 4.34 3.97 2bgqA1 ARG 178 HB2 -0.02 -0.08 0.17 -0.04 1.90 1.92 2bgqA1 ARG 178 HB3 -0.04 0.03 0.13 -0.04 1.80 1.88 2bgqA1 ARG 178 HG2 -0.06 0.52 0.15 -0.04 1.67 2.25 2bgqA1 ARG 178 HG3 -0.04 -0.06 -0.22 -0.04 1.67 1.31 2bgqA1 ARG 178 HD2 -0.03 -0.08 0.01 -0.04 3.22 3.07 2bgqA1 ARG 178 HD3 -0.02 -0.04 0.03 -0.04 3.22 3.15 2bgqA1 SER 179 H -0.07 -0.00 -0.92 -0.55 8.46 6.92 2bgqA1 SER 179 HA -0.00 0.13 0.62 -0.75 4.49 4.48 2bgqA1 SER 179 HB2 0.00 -0.08 0.08 -0.04 3.95 3.91 2bgqA1 SER 179 HB3 -0.03 -0.00 -0.32 -0.04 3.93 3.54 2bgqA1 ALA 180 H -0.07 0.12 0.08 -0.55 8.40 7.98 2bgqA1 ALA 180 HA 0.18 -0.07 0.47 -0.75 4.34 4.17 2bgqA1 ALA 180 HB3 -0.08 0.07 -0.04 -0.04 1.41 1.32 2bgqA1 LYS 181 H 0.20 0.06 0.21 -0.55 8.42 8.33 2bgqA1 LYS 181 HA 0.07 0.15 0.63 -0.75 4.32 4.40 2bgqA1 LYS 181 HB2 0.09 -0.07 0.14 -0.04 1.87 2.00 2bgqA1 LYS 181 HB3 0.06 0.01 0.03 -0.04 1.79 1.85 2bgqA1 LYS 181 HG2 0.04 0.00 0.04 -0.04 1.46 1.51 2bgqA1 LYS 181 HG3 0.06 0.09 -0.02 -0.04 1.46 1.55 2bgqA1 LYS 181 HD2 0.04 -0.02 0.02 -0.04 1.69 1.68 2bgqA1 LYS 181 HD3 0.05 -0.03 0.04 -0.04 1.68 1.70 2bgqA1 LYS 181 HE2 0.03 -0.03 0.01 -0.04 2.99 2.95 2bgqA1 LYS 181 HE3 0.03 0.02 0.01 -0.04 2.99 3.01 2bgqA1 ILE 182 H 0.27 -0.02 -0.02 -0.55 8.25 7.93 2bgqA1 ILE 182 HA 0.12 0.27 0.87 -0.75 4.18 4.69 2bgqA1 ILE 182 HB 0.14 -0.13 0.14 -0.04 1.89 2.00 2bgqA1 ILE 182 HG12 0.06 0.13 -0.03 -0.04 1.49 1.61 2bgqA1 ILE 182 HG13 0.06 -0.13 -0.23 -0.04 1.21 0.88 2bgqA1 ILE 182 HG23 0.12 0.05 -0.08 -0.04 0.93 0.98 2bgqA1 ILE 182 HD13 0.01 -0.01 0.03 -0.04 0.88 0.87 2bgqA1 PRO 183 HA 0.06 0.04 0.35 -0.51 4.44 4.38 2bgqA1 PRO 183 HB2 0.08 0.04 -0.09 -0.04 2.28 2.27 2bgqA1 PRO 183 HB3 0.02 0.06 0.04 -0.04 2.02 2.09 2bgqA1 PRO 183 HG2 0.06 0.06 0.01 -0.04 2.03 2.11 2bgqA1 PRO 183 HG3 0.04 0.06 -0.04 -0.04 2.03 2.05 2bgqA1 PRO 183 HD2 0.10 0.07 0.11 -0.04 3.68 3.93 2bgqA1 PRO 183 HD3 0.09 0.27 -0.01 -0.04 3.65 3.96 2bgqA1 PRO 184 HA 0.50 0.13 0.52 -0.51 4.44 5.08 2bgqA1 PRO 184 HB2 0.08 0.03 -0.00 -0.04 2.28 2.35 2bgqA1 PRO 184 HB3 -0.05 -0.04 0.02 -0.04 2.02 1.91 2bgqA1 PRO 184 HG2 -0.07 0.07 0.04 -0.04 2.03 2.03 2bgqA1 PRO 184 HG3 -0.31 -0.03 0.00 -0.04 2.03 1.65 2bgqA1 PRO 184 HD2 -0.13 0.10 0.15 -0.04 3.68 3.77 2bgqA1 PRO 184 HD3 -0.39 0.09 0.10 -0.04 3.65 3.41 2bgqA1 ALA 185 H 0.23 0.47 0.38 -0.55 8.40 8.93 2bgqA1 ALA 185 HA 0.14 0.13 0.56 -0.75 4.34 4.42 2bgqA1 ALA 185 HB3 0.17 -0.03 0.12 -0.04 1.41 1.63 2bgqA1 VAL 186 H 0.23 0.13 0.01 -0.55 8.24 8.05 2bgqA1 VAL 186 HA 0.16 0.45 0.86 -0.75 4.13 4.85 2bgqA1 VAL 186 HB 0.41 -0.12 -0.19 -0.04 2.12 2.18 2bgqA1 VAL 186 HG13 0.22 -0.00 -0.40 -0.04 0.97 0.75 2bgqA1 VAL 186 HG23 0.27 -0.00 -0.37 -0.04 0.95 0.81 2bgqA1 CYS 187 H 0.02 0.73 0.21 -0.55 8.50 8.91 2bgqA1 CYS 187 HA -0.06 0.22 0.93 -0.75 4.58 4.91 2bgqA1 CYS 187 HB2 -0.02 0.01 -0.12 -0.04 2.97 2.80 2bgqA1 CYS 187 HB3 -0.01 0.11 0.06 -0.04 2.97 3.10 2bgqA1 GLN 188 H -0.23 0.74 0.35 -0.55 8.47 8.79 2bgqA1 GLN 188 HA -0.03 0.31 1.00 -0.75 4.36 4.89 2bgqA1 GLN 188 HB2 -0.14 -0.01 -0.12 -0.04 2.15 1.84 2bgqA1 GLN 188 HB3 -0.32 -0.07 0.05 -0.04 2.02 1.63 2bgqA1 GLN 188 HG2 0.28 -0.09 -0.36 -0.04 2.40 2.18 2bgqA1 GLN 188 HG3 0.18 0.15 -0.22 -0.04 2.39 2.46 2bgqA1 GLN 188 HE21 0.23 -0.04 -0.21 -0.04 6.97 6.91 2bgqA1 GLN 188 HE22 0.22 0.04 -0.22 -0.04 7.69 7.69 2bgqA1 MET 189 H -0.02 0.80 0.36 -0.55 8.47 9.07 2bgqA1 MET 189 HA 0.09 0.00 1.01 -0.75 4.52 4.86 2bgqA1 MET 189 HB2 -0.10 0.11 -0.11 -0.04 2.15 2.01 2bgqA1 MET 189 HB3 -0.02 0.01 0.02 -0.04 2.03 2.00 2bgqA1 MET 189 HG2 0.01 -0.02 -0.62 -0.04 2.63 1.95 2bgqA1 MET 189 HG3 0.03 0.04 -0.19 -0.04 2.56 2.40 2bgqA1 MET 189 HE3 0.22 0.02 0.06 -0.04 2.10 2.36 2bgqA1 GLU 190 H -0.36 0.08 0.17 -0.55 8.60 7.95 2bgqA1 GLU 190 HA -1.14 0.17 0.59 -0.75 4.29 3.15 2bgqA1 GLU 190 HB2 -0.64 -0.06 0.13 -0.04 2.09 1.48 2bgqA1 GLU 190 HB3 -0.30 -0.04 0.19 -0.04 1.99 1.81 2bgqA1 GLU 190 HG2 -0.16 0.14 -0.28 -0.04 2.34 2.00 2bgqA1 GLU 190 HG3 -0.13 0.10 0.06 -0.04 2.34 2.33 2bgqA1 MET 191 H -0.16 0.51 0.31 -0.55 8.47 8.59 2bgqA1 MET 191 HA -0.15 0.33 0.80 -0.75 4.52 4.75 2bgqA1 MET 191 HB2 -0.10 -0.09 0.01 -0.04 2.15 1.93 2bgqA1 MET 191 HB3 -0.02 0.03 -0.04 -0.04 2.03 1.96 2bgqA1 MET 191 HG2 -0.20 0.09 -0.13 -0.04 2.63 2.35 2bgqA1 MET 191 HG3 -0.17 -0.11 -0.74 -0.04 2.56 1.50 2bgqA1 MET 191 HE3 -0.41 0.01 -0.10 -0.04 2.10 1.56 2bgqA1 HIS 192 H -0.16 0.67 0.18 -0.55 8.41 8.56 2bgqA1 HIS 192 HA 0.06 0.15 0.36 -0.75 4.63 4.45 2bgqA1 HIS 192 HB2 -0.16 -0.02 0.15 -0.04 3.26 3.19 2bgqA1 HIS 192 HB3 -0.02 0.30 0.26 -0.04 3.20 3.70 2bgqA1 HIS 192 HD2 -0.05 0.31 -0.12 -0.04 6.97 7.07 2bgqA1 HIS 192 HE1 0.02 0.28 0.00 -0.04 7.75 8.02 2bgqA1 PRO 193 HA -0.63 0.18 0.37 -0.51 4.44 3.85 2bgqA1 PRO 193 HB2 -0.32 -0.11 0.06 -0.04 2.28 1.86 2bgqA1 PRO 193 HB3 -0.48 0.25 0.15 -0.04 2.02 1.89 2bgqA1 PRO 193 HG2 -0.70 -0.03 0.05 -0.04 2.03 1.32 2bgqA1 PRO 193 HG3 -1.93 0.09 -0.01 -0.04 2.03 0.14 2bgqA1 PRO 193 HD2 -0.34 0.08 0.20 -0.04 3.68 3.58 2bgqA1 PRO 193 HD3 -0.96 0.19 0.16 -0.04 3.65 3.00 2bgqA1 GLY 194 H 0.30 0.04 -0.40 -0.55 8.43 7.82 2bgqA1 GLY 194 HA2 0.04 0.14 0.37 -0.51 4.01 4.06 2bgqA1 GLY 194 HA3 0.24 -0.01 0.26 -0.51 4.01 4.00 2bgqA1 TRP 195 H -0.36 0.25 -0.25 -0.55 7.97 7.06 2bgqA1 TRP 195 HA -0.18 0.01 0.79 -0.75 4.62 4.49 2bgqA1 TRP 195 HB2 -0.21 -0.10 -0.40 -0.04 3.23 2.47 2bgqA1 TRP 195 HB3 -0.63 0.04 -0.02 -0.04 3.23 2.58 2bgqA1 TRP 195 HD1 -0.35 0.36 -0.10 -0.04 7.22 7.09 2bgqA1 TRP 195 HE1 -0.35 0.04 -0.01 -0.04 10.20 9.84 2bgqA1 TRP 195 HE3 -0.13 -0.00 -0.08 -0.04 7.59 7.33 2bgqA1 TRP 195 HZ2 -0.34 0.04 0.03 -0.04 7.44 7.12 2bgqA1 TRP 195 HZ3 -0.10 0.11 -0.01 -0.04 7.13 7.08 2bgqA1 TRP 195 HH2 -0.16 -0.08 0.04 -0.04 7.19 6.94 2bgqA1 LYS 196 H -0.50 0.10 0.11 -0.55 8.42 7.57 2bgqA1 LYS 196 HA -0.10 0.18 0.72 -0.75 4.32 4.36 2bgqA1 LYS 196 HB2 -0.20 -0.15 0.08 -0.04 1.87 1.55 2bgqA1 LYS 196 HB3 -0.00 0.05 0.02 -0.04 1.79 1.82 2bgqA1 LYS 196 HG2 0.20 0.05 -0.19 -0.04 1.46 1.48 2bgqA1 LYS 196 HG3 -0.09 0.08 -0.02 -0.04 1.46 1.38 2bgqA1 LYS 196 HD2 0.26 -0.04 -0.00 -0.04 1.69 1.86 2bgqA1 LYS 196 HD3 0.15 0.12 0.10 -0.04 1.68 2.01 2bgqA1 LYS 196 HE2 -0.04 -0.20 0.03 -0.04 2.99 2.73 2bgqA1 LYS 196 HE3 0.02 0.02 0.06 -0.04 2.99 3.04 2bgqA1 ASN 197 H -1.29 -0.00 0.02 -0.55 8.53 6.71 2bgqA1 ASN 197 HA -0.72 -0.06 0.35 -0.75 4.76 3.58 2bgqA1 ASN 197 HB2 -0.30 0.13 -0.18 -0.04 2.88 2.48 2bgqA1 ASN 197 HB3 -0.15 0.14 0.14 -0.04 2.79 2.88 2bgqA1 ASN 197 HD21 0.10 0.07 0.07 -0.04 7.03 7.24 2bgqA1 ASN 197 HD22 -0.07 -0.21 -0.03 -0.04 7.74 7.39 2bgqA1 ASP 198 H -0.27 0.07 -0.12 -0.55 8.40 7.53 2bgqA1 ASP 198 HA 0.10 0.22 0.33 -0.75 4.63 4.53 2bgqA1 ASP 198 HB2 -0.10 -0.09 0.09 -0.04 2.71 2.58 2bgqA1 ASP 198 HB3 -0.03 0.06 -0.01 -0.04 2.70 2.69 2bgqA1 LYS 199 H -0.10 0.05 -0.13 -0.55 8.42 7.69 2bgqA1 LYS 199 HA -0.01 0.10 0.36 -0.75 4.32 4.03 2bgqA1 LYS 199 HB2 -0.02 0.03 0.12 -0.04 1.87 1.96 2bgqA1 LYS 199 HB3 0.00 -0.06 0.14 -0.04 1.79 1.83 2bgqA1 LYS 199 HG2 0.06 -0.07 -0.17 -0.04 1.46 1.24 2bgqA1 LYS 199 HG3 0.03 0.02 0.02 -0.04 1.46 1.48 2bgqA1 LYS 199 HD2 0.04 0.00 0.02 -0.04 1.69 1.72 2bgqA1 LYS 199 HD3 0.08 0.25 0.13 -0.04 1.68 2.10 2bgqA1 LYS 199 HE2 0.08 -0.15 0.06 -0.04 2.99 2.94 2bgqA1 LYS 199 HE3 0.05 0.01 0.02 -0.04 2.99 3.02 2bgqA1 ILE 200 H 0.04 0.13 -0.10 -0.55 8.25 7.77 2bgqA1 ILE 200 HA 0.10 -0.02 0.36 -0.75 4.18 3.86 2bgqA1 ILE 200 HB 0.14 -0.07 0.06 -0.04 1.89 1.98 2bgqA1 ILE 200 HG12 0.15 0.05 -0.19 -0.04 1.49 1.45 2bgqA1 ILE 200 HG13 0.11 0.06 -0.17 -0.04 1.21 1.17 2bgqA1 ILE 200 HG23 0.06 0.04 -0.07 -0.04 0.93 0.92 2bgqA1 ILE 200 HD13 0.15 -0.06 -0.34 -0.04 0.88 0.59 2bgqA1 PHE 201 H 0.14 0.33 -0.39 -0.55 8.34 7.87 2bgqA1 PHE 201 HA -0.05 0.06 0.39 -0.75 4.62 4.26 2bgqA1 PHE 201 HB2 -0.09 0.16 0.10 -0.04 3.15 3.28 2bgqA1 PHE 201 HB3 -0.08 0.06 0.18 -0.04 3.06 3.18 2bgqA1 PHE 201 HD2 -0.09 -0.08 0.02 -0.04 7.28 7.10 2bgqA1 PHE 201 HE2 -0.12 0.03 -0.02 -0.04 7.38 7.23 2bgqA1 PHE 201 HZ -0.10 0.22 -0.12 -0.04 7.32 7.27 2bgqA1 GLU 202 H 0.04 0.76 0.03 -0.55 8.60 8.88 2bgqA1 GLU 202 HA -0.19 0.05 0.44 -0.75 4.29 3.83 2bgqA1 GLU 202 HB2 -0.03 0.09 0.18 -0.04 2.09 2.30 2bgqA1 GLU 202 HB3 -0.07 -0.06 0.01 -0.04 1.99 1.83 2bgqA1 GLU 202 HG2 -0.07 0.14 0.02 -0.04 2.34 2.39 2bgqA1 GLU 202 HG3 -0.06 -0.09 -0.04 -0.04 2.34 2.11 2bgqA1 ALA 203 H 0.03 0.45 -0.16 -0.55 8.40 8.17 2bgqA1 ALA 203 HA -0.00 0.01 0.41 -0.75 4.34 4.00 2bgqA1 ALA 203 HB3 0.10 0.01 0.08 -0.04 1.41 1.55 2bgqA1 CYS 204 H 0.08 0.51 -0.24 -0.55 8.50 8.30 2bgqA1 CYS 204 HA 0.11 -0.04 0.37 -0.75 4.58 4.26 2bgqA1 CYS 204 HB2 0.17 0.11 0.16 -0.04 2.97 3.37 2bgqA1 CYS 204 HB3 0.09 0.30 -0.05 -0.04 2.97 3.27 2bgqA1 LYS 205 H -0.06 0.55 -0.13 -0.55 8.42 8.23 2bgqA1 LYS 205 HA -0.06 0.06 0.36 -0.75 4.32 3.92 2bgqA1 LYS 205 HB2 -0.19 0.07 0.24 -0.04 1.87 1.95 2bgqA1 LYS 205 HB3 -0.16 -0.06 -0.02 -0.04 1.79 1.51 2bgqA1 LYS 205 HG2 -0.31 0.01 0.04 -0.04 1.46 1.15 2bgqA1 LYS 205 HG3 -0.61 0.17 0.02 -0.04 1.46 1.00 2bgqA1 LYS 205 HD2 -0.40 -0.09 -0.02 -0.04 1.69 1.15 2bgqA1 LYS 205 HD3 -0.27 -0.04 -0.00 -0.04 1.68 1.33 2bgqA1 LYS 205 HE2 -0.56 0.07 0.00 -0.04 2.99 2.46 2bgqA1 LYS 205 HE3 -1.44 -0.02 -0.06 -0.04 2.99 1.43 2bgqA1 LYS 206 H -0.12 0.49 -0.09 -0.55 8.42 8.15 2bgqA1 LYS 206 HA -0.12 0.01 0.39 -0.75 4.32 3.85 2bgqA1 LYS 206 HB2 -0.23 -0.07 0.07 -0.04 1.87 1.60 2bgqA1 LYS 206 HB3 -0.16 -0.02 0.13 -0.04 1.79 1.70 2bgqA1 LYS 206 HG2 -0.25 0.11 0.19 -0.04 1.46 1.47 2bgqA1 LYS 206 HG3 -0.90 0.08 -0.08 -0.04 1.46 0.52 2bgqA1 LYS 206 HD2 -0.43 -0.05 -0.00 -0.04 1.69 1.17 2bgqA1 LYS 206 HD3 -0.44 -0.02 -0.05 -0.04 1.68 1.13 2bgqA1 LYS 206 HE2 -0.14 -0.00 0.00 -0.04 2.99 2.81 2bgqA1 LYS 206 HE3 -0.11 -0.01 -0.02 -0.04 2.99 2.81 2bgqA1 HIS 207 H -0.05 0.35 -0.33 -0.55 8.41 7.83 2bgqA1 HIS 207 HA -0.00 0.10 0.65 -0.75 4.63 4.62 2bgqA1 HIS 207 HB2 -0.00 0.06 0.08 -0.04 3.26 3.36 2bgqA1 HIS 207 HB3 -0.00 -0.03 0.13 -0.04 3.20 3.26 2bgqA1 HIS 207 HD2 -0.00 0.08 -0.03 -0.04 6.97 6.97 2bgqA1 HIS 207 HE1 -0.01 -0.04 -0.04 -0.04 7.75 7.62 2bgqA1 GLY 208 H 0.03 0.46 -0.43 -0.55 8.43 7.94 2bgqA1 GLY 208 HA2 0.04 0.02 0.28 -0.51 4.01 3.85 2bgqA1 GLY 208 HA3 0.06 -0.02 0.40 -0.51 4.01 3.94 2bgqA1 ILE 209 H 0.09 0.40 -0.24 -0.55 8.25 7.95 2bgqA1 ILE 209 HA 0.10 0.14 0.63 -0.75 4.18 4.30 2bgqA1 ILE 209 HB 0.07 -0.14 0.05 -0.04 1.89 1.84 2bgqA1 ILE 209 HG12 0.06 0.21 -0.09 -0.04 1.49 1.63 2bgqA1 ILE 209 HG13 0.11 0.01 -0.19 -0.04 1.21 1.10 2bgqA1 ILE 209 HG23 0.05 0.05 -0.38 -0.04 0.93 0.61 2bgqA1 ILE 209 HD13 -0.02 -0.06 -0.07 -0.04 0.88 0.68 2bgqA1 HIS 210 H 0.19 0.38 0.28 -0.55 8.41 8.71 2bgqA1 HIS 210 HA 0.03 0.10 0.42 -0.75 4.63 4.42 2bgqA1 HIS 210 HB2 0.03 0.04 0.07 -0.04 3.26 3.37 2bgqA1 HIS 210 HB3 0.04 0.02 0.11 -0.04 3.20 3.33 2bgqA1 HIS 210 HD2 -0.05 -0.11 -0.31 -0.04 6.97 6.46 2bgqA1 HIS 210 HE1 -1.71 0.08 -0.04 -0.04 7.75 6.04 2bgqA1 ILE 211 H -0.79 0.25 0.20 -0.55 8.25 7.36 2bgqA1 ILE 211 HA -0.24 0.22 1.18 -0.75 4.18 4.59 2bgqA1 ILE 211 HB -0.14 0.05 0.09 -0.04 1.89 1.85 2bgqA1 ILE 211 HG23 0.09 0.03 -0.13 -0.04 0.93 0.87 2bgqA1 THR 212 H -0.15 0.49 0.21 -0.55 8.28 8.29 2bgqA1 THR 212 HA -0.14 0.24 0.88 -0.75 4.39 4.62 2bgqA1 THR 212 HB 0.07 -0.12 -0.05 -0.04 4.32 4.17 2bgqA1 THR 212 HG23 0.13 -0.01 -0.45 -0.04 1.22 0.85 2bgqA1 ALA 213 H -0.06 0.70 0.20 -0.55 8.40 8.69 2bgqA1 ALA 213 HA -0.09 0.30 0.92 -0.75 4.34 4.71 2bgqA1 ALA 213 HB3 -0.07 0.03 0.07 -0.04 1.41 1.40 2bgqA1 TYR 214 H -0.16 0.57 0.35 -0.55 8.29 8.50 2bgqA1 TYR 214 HA 0.02 0.20 0.97 -0.75 4.56 4.99 2bgqA1 TYR 214 HB2 0.01 -0.05 0.08 -0.04 3.06 3.06 2bgqA1 TYR 214 HB3 0.03 0.04 -0.19 -0.04 2.98 2.81 2bgqA1 TYR 214 HD2 -0.06 0.04 -0.35 -0.04 7.15 6.75 2bgqA1 TYR 214 HE2 -0.05 0.00 -0.08 -0.04 6.85 6.68 2bgqA1 SER 215 H 0.15 0.17 0.19 -0.55 8.46 8.42 2bgqA1 SER 215 HA -0.02 -0.01 0.39 -0.75 4.49 4.11 2bgqA1 SER 215 HB2 -0.00 0.15 0.10 -0.04 3.95 4.15 2bgqA1 SER 215 HB3 -0.02 0.04 0.23 -0.04 3.93 4.14 2bgqA1 PRO 216 HA 0.12 0.34 0.41 -0.51 4.44 4.80 2bgqA1 PRO 216 HB2 0.05 -0.07 -0.05 -0.04 2.28 2.17 2bgqA1 PRO 216 HB3 0.10 0.16 -0.06 -0.04 2.02 2.18 2bgqA1 PRO 216 HG2 0.07 0.03 -0.16 -0.04 2.03 1.93 2bgqA1 PRO 216 HG3 0.08 0.18 -0.15 -0.04 2.03 2.10 2bgqA1 PRO 216 HD2 0.03 -0.03 0.18 -0.04 3.68 3.82 2bgqA1 PRO 216 HD3 0.08 -0.07 0.08 -0.04 3.65 3.70 2bgqA1 LEU 217 H -0.05 0.07 -0.25 -0.55 8.37 7.59 2bgqA1 LEU 217 HA -0.11 0.16 0.68 -0.75 4.35 4.33 2bgqA1 LEU 217 HB2 -0.10 0.08 0.00 -0.04 1.64 1.59 2bgqA1 LEU 217 HB3 -0.12 -0.17 0.14 -0.04 1.64 1.45 2bgqA1 LEU 217 HG -0.03 0.02 0.01 -0.04 1.64 1.59 2bgqA1 LEU 217 HD13 -0.06 -0.01 -0.01 -0.04 0.93 0.81 2bgqA1 LEU 217 HD23 -0.01 -0.01 -0.22 -0.04 0.89 0.61 2bgqA1 GLY 218 H -0.25 0.52 -0.45 -0.55 8.43 7.70 2bgqA1 GLY 218 HA2 -1.10 0.09 0.24 -0.51 4.01 2.73 2bgqA1 GLY 218 HA3 -0.48 0.25 0.68 -0.51 4.01 3.95 2bgqA1 LYS 222 HA -0.03 -0.00 0.15 -0.75 4.32 3.69 2bgqA1 LYS 222 HB2 -0.06 -0.08 0.16 -0.04 1.87 1.85 2bgqA1 LYS 222 HB3 -0.04 -0.00 0.17 -0.04 1.79 1.87 2bgqA1 LYS 222 HG2 -0.01 0.03 0.03 -0.04 1.46 1.47 2bgqA1 LYS 222 HG3 -0.01 0.00 -0.01 -0.04 1.46 1.40 2bgqA1 LYS 222 HD2 -0.01 -0.05 -0.27 -0.04 1.69 1.32 2bgqA1 LYS 222 HD3 0.00 -0.06 -0.16 -0.04 1.68 1.42 2bgqA1 LYS 222 HE2 -0.00 0.03 -0.04 -0.04 2.99 2.93 2bgqA1 LYS 222 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.86 2bgqA1 ASN 223 H -0.01 0.18 0.01 -0.55 8.53 8.16 2bgqA1 ASN 223 HA -0.12 0.24 0.49 -0.75 4.76 4.63 2bgqA1 ASN 223 HB2 -0.00 0.07 0.01 -0.04 2.88 2.92 2bgqA1 ASN 223 HB3 0.06 -0.02 0.13 -0.04 2.79 2.91 2bgqA1 ASN 223 HD21 -0.38 -0.01 -0.07 -0.04 7.03 6.54 2bgqA1 ASN 223 HD22 0.00 0.04 -0.04 -0.04 7.74 7.70 2bgqA1 LEU 224 H -0.18 0.75 0.30 -0.55 8.37 8.70 2bgqA1 LEU 224 HA -0.10 0.03 0.40 -0.75 4.35 3.92 2bgqA1 LEU 224 HB2 -0.17 0.07 0.06 -0.04 1.64 1.55 2bgqA1 LEU 224 HB3 -0.15 -0.02 0.05 -0.04 1.64 1.48 2bgqA1 LEU 224 HG -0.27 0.13 -0.03 -0.04 1.64 1.43 2bgqA1 LEU 224 HD13 -0.19 -0.02 -0.03 -0.04 0.93 0.64 2bgqA1 LEU 224 HD23 -0.11 -0.02 -0.04 -0.04 0.89 0.68 2bgqA1 ALA 225 H -0.18 0.19 -0.20 -0.55 8.40 7.67 2bgqA1 ALA 225 HA -0.12 0.05 0.31 -0.75 4.34 3.83 2bgqA1 ALA 225 HB3 -0.27 0.00 0.01 -0.04 1.41 1.11 2bgqA1 HIS 226 H -0.10 0.38 -0.65 -0.55 8.41 7.50 2bgqA1 HIS 226 HA -0.02 0.19 0.85 -0.75 4.63 4.89 2bgqA1 HIS 226 HB2 -0.03 0.10 0.02 -0.04 3.26 3.32 2bgqA1 HIS 226 HB3 -0.02 -0.02 0.12 -0.04 3.20 3.24 2bgqA1 HIS 226 HD2 -0.02 0.11 -0.04 -0.04 6.97 6.97 2bgqA1 HIS 226 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.64 2bgqA1 ASP 227 H -0.02 0.43 -0.15 -0.55 8.40 8.12 2bgqA1 ASP 227 HA 0.00 0.16 0.60 -0.75 4.63 4.64 2bgqA1 ASP 227 HB2 -0.04 0.05 0.12 -0.04 2.71 2.80 2bgqA1 ASP 227 HB3 -0.05 0.01 0.25 -0.04 2.70 2.86 2bgqA1 PRO 228 HA 0.00 0.05 0.34 -0.51 4.44 4.32 2bgqA1 PRO 228 HB2 -0.01 0.04 -0.01 -0.04 2.28 2.26 2bgqA1 PRO 228 HB3 -0.00 0.07 0.12 -0.04 2.02 2.17 2bgqA1 PRO 228 HG2 -0.01 -0.03 0.08 -0.04 2.03 2.02 2bgqA1 PRO 228 HG3 -0.01 0.08 0.09 -0.04 2.03 2.16 2bgqA1 PRO 228 HD2 -0.01 0.06 0.28 -0.04 3.68 3.98 2bgqA1 PRO 228 HD3 0.00 0.26 0.27 -0.04 3.65 4.15 2bgqA1 VAL 229 H -0.02 0.11 -0.35 -0.55 8.24 7.43 2bgqA1 VAL 229 HA -0.02 0.07 0.34 -0.75 4.13 3.77 2bgqA1 VAL 229 HB -0.05 -0.03 0.02 -0.04 2.12 2.02 2bgqA1 VAL 229 HG13 -0.05 0.03 -0.19 -0.04 0.97 0.71 2bgqA1 VAL 229 HG23 -0.03 0.01 -0.01 -0.04 0.95 0.88 2bgqA1 VAL 230 H -0.04 0.25 -0.13 -0.55 8.24 7.76 2bgqA1 VAL 230 HA -0.04 0.06 0.39 -0.75 4.13 3.79 2bgqA1 VAL 230 HB -0.05 0.21 0.14 -0.04 2.12 2.39 2bgqA1 VAL 230 HG13 -0.03 -0.03 -0.11 -0.04 0.97 0.76 2bgqA1 VAL 230 HG23 -0.11 -0.03 0.03 -0.04 0.95 0.79 2bgqA1 GLU 231 H -0.01 0.49 -0.16 -0.55 8.60 8.38 2bgqA1 GLU 231 HA 0.00 0.01 0.35 -0.75 4.29 3.90 2bgqA1 GLU 231 HB2 0.01 0.05 0.06 -0.04 2.09 2.16 2bgqA1 GLU 231 HB3 0.01 -0.02 -0.02 -0.04 1.99 1.92 2bgqA1 GLU 231 HG2 0.03 0.04 -0.05 -0.04 2.34 2.31 2bgqA1 GLU 231 HG3 0.02 0.15 -0.41 -0.04 2.34 2.06 2bgqA1 LYS 232 H -0.00 0.71 -0.18 -0.55 8.42 8.39 2bgqA1 LYS 232 HA 0.00 0.01 0.40 -0.75 4.32 3.97 2bgqA1 LYS 232 HB2 -0.00 -0.00 0.10 -0.04 1.87 1.92 2bgqA1 LYS 232 HB3 0.00 0.13 0.12 -0.04 1.79 2.00 2bgqA1 LYS 232 HG2 0.01 -0.00 -0.19 -0.04 1.46 1.24 2bgqA1 LYS 232 HG3 0.00 -0.04 0.06 -0.04 1.46 1.44 2bgqA1 LYS 232 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 2bgqA1 LYS 232 HD3 0.00 0.00 -0.02 -0.04 1.68 1.62 2bgqA1 LYS 232 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 2bgqA1 LYS 232 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.93 2bgqA1 VAL 233 H 0.01 0.38 -0.25 -0.55 8.24 7.83 2bgqA1 VAL 233 HA 0.03 0.01 0.48 -0.75 4.13 3.90 2bgqA1 VAL 233 HB 0.04 0.13 0.13 -0.04 2.12 2.38 2bgqA1 VAL 233 HG13 0.11 -0.02 -0.09 -0.04 0.97 0.93 2bgqA1 VAL 233 HG23 0.03 0.05 0.06 -0.04 0.95 1.04 2bgqA1 ALA 234 H 0.01 0.57 -0.11 -0.55 8.40 8.33 2bgqA1 ALA 234 HA 0.00 -0.02 0.32 -0.75 4.34 3.88 2bgqA1 ALA 234 HB3 -0.00 0.09 -0.06 -0.04 1.41 1.40 2bgqA1 ASN 235 H -0.00 0.55 -0.15 -0.55 8.53 8.38 2bgqA1 ASN 235 HA -0.03 0.04 0.47 -0.75 4.76 4.49 2bgqA1 ASN 235 HB2 -0.00 0.08 0.16 -0.04 2.88 3.07 2bgqA1 ASN 235 HB3 -0.01 -0.04 0.01 -0.04 2.79 2.71 2bgqA1 ASN 235 HD21 -0.00 -0.08 -0.08 -0.04 7.03 6.83 2bgqA1 ASN 235 HD22 -0.00 -0.03 -0.06 -0.04 7.74 7.60 2bgqA1 LYS 236 H -0.00 0.41 -0.15 -0.55 8.42 8.12 2bgqA1 LYS 236 HA -0.01 0.02 0.41 -0.75 4.32 3.99 2bgqA1 LYS 236 HB2 0.02 0.08 0.17 -0.04 1.87 2.09 2bgqA1 LYS 236 HB3 0.02 -0.06 0.04 -0.04 1.79 1.75 2bgqA1 LYS 236 HG2 0.01 -0.07 0.06 -0.04 1.46 1.42 2bgqA1 LYS 236 HG3 0.01 0.41 0.17 -0.04 1.46 2.01 2bgqA1 LYS 236 HD2 0.02 -0.03 0.02 -0.04 1.69 1.66 2bgqA1 LYS 236 HD3 0.01 -0.05 -0.00 -0.04 1.68 1.61 2bgqA1 LYS 236 HE2 0.03 -0.01 -0.05 -0.04 2.99 2.91 2bgqA1 LYS 236 HE3 0.04 0.03 0.03 -0.04 2.99 3.05 2bgqA1 LEU 237 H -0.01 0.46 -0.15 -0.55 8.37 8.12 2bgqA1 LEU 237 HA -0.04 0.06 0.51 -0.75 4.35 4.13 2bgqA1 LEU 237 HB2 -0.06 -0.01 0.02 -0.04 1.64 1.55 2bgqA1 LEU 237 HB3 -0.15 -0.00 -0.00 -0.04 1.64 1.44 2bgqA1 LEU 237 HG 0.07 0.00 0.06 -0.04 1.64 1.73 2bgqA1 LEU 237 HD13 0.25 -0.04 -0.11 -0.04 0.93 1.00 2bgqA1 LEU 237 HD23 0.15 0.00 0.06 -0.04 0.89 1.06 2bgqA1 ASN 238 H -0.07 0.16 -0.63 -0.55 8.53 7.44 2bgqA1 ASN 238 HA -0.08 0.01 0.35 -0.75 4.76 4.28 2bgqA1 ASN 238 HB2 -0.07 0.03 -0.12 -0.04 2.88 2.67 2bgqA1 ASN 238 HB3 -0.13 0.18 0.15 -0.04 2.79 2.94 2bgqA1 ASN 238 HD21 -0.07 -0.09 0.05 -0.04 7.03 6.88 2bgqA1 ASN 238 HD22 -0.09 0.03 0.08 -0.04 7.74 7.72 2bgqA1 LYS 239 H -0.14 0.53 0.09 -0.55 8.42 8.35 2bgqA1 LYS 239 HA -0.23 0.16 0.67 -0.75 4.32 4.17 2bgqA1 LYS 239 HB2 -0.26 -0.06 -0.13 -0.04 1.87 1.37 2bgqA1 LYS 239 HB3 -0.24 -0.11 0.02 -0.04 1.79 1.42 2bgqA1 LYS 239 HG2 -0.83 0.15 -0.47 -0.04 1.46 0.27 2bgqA1 LYS 239 HG3 -2.27 -0.02 -0.17 -0.04 1.46 -1.03 2bgqA1 LYS 239 HD2 -0.60 -0.03 0.03 -0.04 1.69 1.04 2bgqA1 LYS 239 HD3 -0.43 0.12 0.19 -0.04 1.68 1.52 2bgqA1 LYS 239 HE2 -0.83 0.10 -0.07 -0.04 2.99 2.15 2bgqA1 LYS 239 HE3 -1.77 -0.01 -0.07 -0.04 2.99 1.09 2bgqA1 THR 240 H -0.05 0.14 0.10 -0.55 8.28 7.93 2bgqA1 THR 240 HA -0.02 0.24 0.64 -0.75 4.39 4.50 2bgqA1 THR 240 HB 0.00 0.01 0.12 -0.04 4.32 4.42 2bgqA1 THR 240 HG23 -0.01 0.04 0.00 -0.04 1.22 1.22 2bgqA1 PRO 241 HA 0.01 0.11 0.34 -0.51 4.44 4.39 2bgqA1 PRO 241 HB2 -0.05 -0.07 0.12 -0.04 2.28 2.24 2bgqA1 PRO 241 HB3 -0.03 0.05 0.05 -0.04 2.02 2.05 2bgqA1 PRO 241 HG2 0.00 0.18 0.13 -0.04 2.03 2.30 2bgqA1 PRO 241 HG3 -0.00 0.05 0.06 -0.04 2.03 2.09 2bgqA1 PRO 241 HD2 -0.00 0.05 0.22 -0.04 3.68 3.90 2bgqA1 PRO 241 HD3 -0.00 0.23 0.24 -0.04 3.65 4.07 2bgqA1 GLY 242 H 0.00 0.13 -0.23 -0.55 8.43 7.78 2bgqA1 GLY 242 HA2 0.01 0.05 0.33 -0.51 4.01 3.88 2bgqA1 GLY 242 HA3 0.02 0.05 0.20 -0.51 4.01 3.78 2bgqA1 GLN 243 H 0.08 0.07 -0.30 -0.55 8.47 7.78 2bgqA1 GLN 243 HA 0.16 0.15 0.36 -0.75 4.36 4.26 2bgqA1 GLN 243 HB2 0.14 -0.01 0.06 -0.04 2.15 2.30 2bgqA1 GLN 243 HB3 0.44 0.15 -0.06 -0.04 2.02 2.50 2bgqA1 GLN 243 HG2 0.14 0.23 -0.20 -0.04 2.40 2.52 2bgqA1 GLN 243 HG3 0.08 -0.22 -0.07 -0.04 2.39 2.14 2bgqA1 GLN 243 HE21 0.05 -0.01 0.09 -0.04 6.97 7.06 2bgqA1 GLN 243 HE22 0.13 0.44 0.08 -0.04 7.69 8.30 2bgqA1 VAL 244 H 0.16 0.44 -0.25 -0.55 8.24 8.03 2bgqA1 VAL 244 HA 0.41 0.08 0.30 -0.75 4.13 4.17 2bgqA1 VAL 244 HB 0.10 0.08 0.08 -0.04 2.12 2.33 2bgqA1 VAL 244 HG13 0.15 -0.01 -0.21 -0.04 0.97 0.86 2bgqA1 VAL 244 HG23 0.13 0.03 -0.19 -0.04 0.95 0.88 2bgqA1 LEU 245 H 0.09 0.59 -0.13 -0.55 8.37 8.38 2bgqA1 LEU 245 HA 0.12 0.00 0.36 -0.75 4.35 4.08 2bgqA1 LEU 245 HB2 0.04 0.05 0.08 -0.04 1.64 1.76 2bgqA1 LEU 245 HB3 0.04 0.10 -0.08 -0.04 1.64 1.66 2bgqA1 LEU 245 HG -0.02 0.07 0.00 -0.04 1.64 1.65 2bgqA1 LEU 245 HD13 -0.08 -0.06 -0.23 -0.04 0.93 0.52 2bgqA1 LEU 245 HD23 -0.15 0.02 0.04 -0.04 0.89 0.76 2bgqA1 ILE 246 H 0.12 0.43 -0.35 -0.55 8.25 7.90 2bgqA1 ILE 246 HA 0.11 0.01 0.54 -0.75 4.18 4.09 2bgqA1 ILE 246 HB 0.08 0.08 0.16 -0.04 1.89 2.16 2bgqA1 ILE 246 HG12 0.07 -0.07 -0.01 -0.04 1.49 1.44 2bgqA1 ILE 246 HG13 0.07 -0.08 -0.04 -0.04 1.21 1.12 2bgqA1 ILE 246 HG23 -0.00 0.05 -0.09 -0.04 0.93 0.85 2bgqA1 ILE 246 HD13 0.07 -0.01 -0.08 -0.04 0.88 0.81 2bgqA1 LYS 247 H 0.10 0.66 -0.06 -0.55 8.42 8.57 2bgqA1 LYS 247 HA -0.19 0.11 0.49 -0.75 4.32 3.97 2bgqA1 LYS 247 HB2 -0.34 0.08 0.10 -0.04 1.87 1.68 2bgqA1 LYS 247 HB3 0.03 0.00 0.09 -0.04 1.79 1.87 2bgqA1 LYS 247 HG2 -0.79 -0.11 -0.10 -0.04 1.46 0.42 2bgqA1 LYS 247 HG3 -0.26 -0.12 -0.06 -0.04 1.46 0.97 2bgqA1 LYS 247 HD2 -0.46 -0.06 0.19 -0.04 1.69 1.32 2bgqA1 LYS 247 HD3 -1.04 0.14 0.12 -0.04 1.68 0.85 2bgqA1 LYS 247 HE2 -0.90 -0.01 0.12 -0.04 2.99 2.16 2bgqA1 LYS 247 HE3 -0.40 -0.15 0.13 -0.04 2.99 2.53 2bgqA1 TRP 248 H 0.32 0.48 -0.33 -0.55 7.97 7.89 2bgqA1 TRP 248 HA 0.23 -0.01 0.35 -0.75 4.62 4.43 2bgqA1 TRP 248 HB2 0.10 0.00 0.04 -0.04 3.23 3.33 2bgqA1 TRP 248 HB3 0.06 0.20 0.10 -0.04 3.23 3.54 2bgqA1 TRP 248 HD1 0.09 -0.05 -0.03 -0.04 7.22 7.19 2bgqA1 TRP 248 HE1 -0.72 0.06 -0.10 -0.04 10.20 9.40 2bgqA1 TRP 248 HE3 0.01 0.13 -0.15 -0.04 7.59 7.54 2bgqA1 TRP 248 HZ2 -0.20 0.01 -0.13 -0.04 7.44 7.07 2bgqA1 TRP 248 HZ3 -0.07 -0.02 -0.27 -0.04 7.13 6.72 2bgqA1 TRP 248 HH2 -0.13 -0.02 -0.24 -0.04 7.19 6.76 2bgqA1 ALA 249 H 0.27 0.33 -0.29 -0.55 8.40 8.16 2bgqA1 ALA 249 HA -0.25 -0.01 0.34 -0.75 4.34 3.66 2bgqA1 ALA 249 HB3 0.08 0.05 0.05 -0.04 1.41 1.55 2bgqA1 LEU 250 H -0.02 0.40 -0.17 -0.55 8.37 8.04 2bgqA1 LEU 250 HA 0.07 0.22 0.48 -0.75 4.35 4.37 2bgqA1 LEU 250 HB2 -0.13 0.10 0.24 -0.04 1.64 1.81 2bgqA1 LEU 250 HB3 -0.04 -0.06 0.06 -0.04 1.64 1.56 2bgqA1 LEU 250 HG -0.04 0.09 0.07 -0.04 1.64 1.72 2bgqA1 LEU 250 HD13 -0.31 0.01 -0.00 -0.04 0.93 0.58 2bgqA1 LEU 250 HD23 0.15 0.04 -0.01 -0.04 0.89 1.03 2bgqA1 GLN 251 H -0.13 0.66 -0.10 -0.55 8.47 8.36 2bgqA1 GLN 251 HA -0.20 -0.06 0.38 -0.75 4.36 3.73 2bgqA1 GLN 251 HB2 -0.34 0.06 0.06 -0.04 2.15 1.89 2bgqA1 GLN 251 HB3 -0.62 -0.04 0.09 -0.04 2.02 1.42 2bgqA1 GLN 251 HG2 -0.23 -0.04 -0.47 -0.04 2.40 1.62 2bgqA1 GLN 251 HG3 -0.19 0.30 0.05 -0.04 2.39 2.50 2bgqA1 GLN 251 HE21 -0.17 0.18 0.06 -0.04 6.97 7.00 2bgqA1 GLN 251 HE22 -0.68 0.05 0.00 -0.04 7.69 7.03 2bgqA1 ARG 252 H -0.20 0.27 -0.77 -0.55 8.46 7.20 2bgqA1 ARG 252 HA -0.05 0.01 0.59 -0.75 4.34 4.13 2bgqA1 ARG 252 HB2 -0.72 0.13 0.08 -0.04 1.90 1.34 2bgqA1 ARG 252 HB3 -0.33 0.17 0.10 -0.04 1.80 1.69 2bgqA1 ARG 252 HG2 -0.08 -0.03 -0.03 -0.04 1.67 1.48 2bgqA1 ARG 252 HG3 -0.08 -0.04 0.07 -0.04 1.67 1.58 2bgqA1 ARG 252 HD2 -1.51 -0.01 -0.08 -0.04 3.22 1.57 2bgqA1 ARG 252 HD3 -1.03 -0.02 -0.09 -0.04 3.22 2.05 2bgqA1 GLY 253 H -0.01 0.37 -0.28 -0.55 8.43 7.96 2bgqA1 GLY 253 HA2 0.20 0.02 0.32 -0.51 4.01 4.04 2bgqA1 GLY 253 HA3 0.14 0.06 0.71 -0.51 4.01 4.42 2bgqA1 THR 254 H -0.01 0.42 0.13 -0.55 8.28 8.27 2bgqA1 THR 254 HA -0.28 0.20 1.13 -0.75 4.39 4.68 2bgqA1 THR 254 HB -0.31 0.11 0.05 -0.04 4.32 4.13 2bgqA1 THR 254 HG23 -0.43 -0.02 -0.25 -0.04 1.22 0.48 2bgqA1 SER 255 H -0.31 0.28 0.27 -0.55 8.46 8.16 2bgqA1 SER 255 HA 0.16 0.16 0.65 -0.75 4.49 4.71 2bgqA1 SER 255 HB2 0.19 0.13 0.06 -0.04 3.95 4.28 2bgqA1 SER 255 HB3 0.05 -0.02 0.00 -0.04 3.93 3.92 2bgqA1 VAL 256 H 0.12 0.81 0.42 -0.55 8.24 9.04 2bgqA1 VAL 256 HA 0.05 0.16 0.90 -0.75 4.13 4.49 2bgqA1 VAL 256 HB 0.05 0.07 -0.15 -0.04 2.12 2.04 2bgqA1 VAL 256 HG13 0.06 0.02 0.04 -0.04 0.97 1.05 2bgqA1 VAL 256 HG23 0.07 -0.03 -0.08 -0.04 0.95 0.88 2bgqA1 ILE 257 H 0.08 0.44 0.17 -0.55 8.25 8.39 2bgqA1 ILE 257 HA 0.03 0.43 1.08 -0.75 4.18 4.96 2bgqA1 ILE 257 HB 0.04 -0.07 -0.11 -0.04 1.89 1.71 2bgqA1 ILE 257 HG12 0.13 0.22 -0.03 -0.04 1.49 1.77 2bgqA1 ILE 257 HG13 0.12 -0.17 0.24 -0.04 1.21 1.37 2bgqA1 ILE 257 HG23 -0.03 -0.01 -0.31 -0.04 0.93 0.53 2bgqA1 ILE 257 HD13 0.14 -0.03 -0.15 -0.04 0.88 0.80 2bgqA1 PRO 258 HA 0.05 -0.07 0.67 -0.51 4.44 4.58 2bgqA1 PRO 258 HB2 0.06 -0.02 -0.09 -0.04 2.28 2.19 2bgqA1 PRO 258 HB3 0.06 0.03 0.04 -0.04 2.02 2.11 2bgqA1 PRO 258 HG2 0.14 -0.01 0.10 -0.04 2.03 2.22 2bgqA1 PRO 258 HG3 0.12 0.14 -0.01 -0.04 2.03 2.24 2bgqA1 PRO 258 HD2 0.11 0.37 0.25 -0.04 3.68 4.37 2bgqA1 PRO 258 HD3 0.08 0.12 -0.17 -0.04 3.65 3.64 2bgqA1 LYS 259 H 0.01 0.08 0.22 -0.55 8.42 8.17 2bgqA1 LYS 259 HA 0.03 0.19 0.73 -0.75 4.32 4.52 2bgqA1 LYS 259 HB2 -0.05 -0.02 0.16 -0.04 1.87 1.92 2bgqA1 LYS 259 HB3 0.03 0.01 -0.06 -0.04 1.79 1.74 2bgqA1 LYS 259 HG2 0.05 -0.09 -0.09 -0.04 1.46 1.29 2bgqA1 LYS 259 HG3 -0.00 0.08 0.07 -0.04 1.46 1.57 2bgqA1 LYS 259 HD2 -0.32 0.01 0.05 -0.04 1.69 1.39 2bgqA1 LYS 259 HD3 -0.35 -0.01 -0.03 -0.04 1.68 1.25 2bgqA1 LYS 259 HE2 0.01 -0.06 -0.02 -0.04 2.99 2.88 2bgqA1 LYS 259 HE3 -0.07 -0.02 0.06 -0.04 2.99 2.93 2bgqA1 SER 260 H 0.01 0.45 0.20 -0.55 8.46 8.58 2bgqA1 SER 260 HA 0.02 0.07 0.60 -0.75 4.49 4.42 2bgqA1 SER 260 HB2 0.03 0.10 -0.25 -0.04 3.95 3.78 2bgqA1 SER 260 HB3 0.02 0.11 -0.14 -0.04 3.93 3.88 2bgqA1 SER 261 H 0.03 0.09 0.13 -0.55 8.46 8.16 2bgqA1 SER 261 HA 0.02 0.29 0.89 -0.75 4.49 4.94 2bgqA1 SER 261 HB2 0.03 -0.02 0.00 -0.04 3.95 3.92 2bgqA1 SER 261 HB3 0.03 0.05 0.08 -0.04 3.93 4.05 2bgqA1 LYS 262 H 0.03 0.02 0.04 -0.55 8.42 7.95 2bgqA1 LYS 262 HA 0.05 0.25 0.91 -0.75 4.32 4.78 2bgqA1 LYS 262 HB2 0.03 -0.11 0.14 -0.04 1.87 1.89 2bgqA1 LYS 262 HB3 0.04 0.01 0.09 -0.04 1.79 1.88 2bgqA1 LYS 262 HG2 0.03 0.13 -0.07 -0.04 1.46 1.51 2bgqA1 LYS 262 HG3 0.03 -0.11 -0.06 -0.04 1.46 1.27 2bgqA1 LYS 262 HD2 0.03 -0.02 0.02 -0.04 1.69 1.67 2bgqA1 LYS 262 HD3 0.03 0.03 0.01 -0.04 1.68 1.71 2bgqA1 LYS 262 HE2 0.02 0.05 -0.02 -0.04 2.99 3.00 2bgqA1 LYS 262 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.94 2bgqA1 ASP 263 H 0.07 0.25 0.13 -0.55 8.40 8.30 2bgqA1 ASP 263 HA 0.03 0.14 0.29 -0.75 4.63 4.34 2bgqA1 ASP 263 HB2 0.08 -0.03 0.07 -0.04 2.71 2.79 2bgqA1 ASP 263 HB3 0.06 0.10 -0.02 -0.04 2.70 2.79 2bgqA1 GLU 264 H 0.05 0.05 -0.22 -0.55 8.60 7.93 2bgqA1 GLU 264 HA 0.05 0.18 0.43 -0.75 4.29 4.20 2bgqA1 GLU 264 HB2 0.04 0.05 0.06 -0.04 2.09 2.20 2bgqA1 GLU 264 HB3 0.04 -0.09 0.06 -0.04 1.99 1.96 2bgqA1 GLU 264 HG2 0.03 -0.01 -0.28 -0.04 2.34 2.05 2bgqA1 GLU 264 HG3 0.03 0.07 -0.01 -0.04 2.34 2.39 2bgqA1 ARG 265 H 0.04 0.04 -0.16 -0.55 8.46 7.83 2bgqA1 ARG 265 HA 0.05 0.08 0.40 -0.75 4.34 4.11 2bgqA1 ARG 265 HB2 0.03 -0.04 0.13 -0.04 1.90 1.98 2bgqA1 ARG 265 HB3 0.04 0.05 -0.06 -0.04 1.80 1.79 2bgqA1 ARG 265 HG2 0.03 0.03 0.03 -0.04 1.67 1.71 2bgqA1 ARG 265 HG3 0.03 -0.03 0.04 -0.04 1.67 1.66 2bgqA1 ARG 265 HD2 0.02 0.04 0.01 -0.04 3.22 3.24 2bgqA1 ARG 265 HD3 0.02 0.04 0.01 -0.04 3.22 3.25 2bgqA1 ILE 266 H 0.05 0.51 -0.22 -0.55 8.25 8.04 2bgqA1 ILE 266 HA 0.10 0.03 0.28 -0.75 4.18 3.83 2bgqA1 ILE 266 HB 0.02 0.05 0.04 -0.04 1.89 1.96 2bgqA1 ILE 266 HG12 -0.05 0.02 -0.10 -0.04 1.49 1.33 2bgqA1 ILE 266 HG13 0.01 -0.00 -0.15 -0.04 1.21 1.02 2bgqA1 ILE 266 HG23 -0.14 0.02 -0.13 -0.04 0.93 0.64 2bgqA1 ILE 266 HD13 -0.05 0.00 -0.33 -0.04 0.88 0.45 2bgqA1 LYS 267 H 0.09 0.43 -0.27 -0.55 8.42 8.12 2bgqA1 LYS 267 HA 0.18 0.09 0.46 -0.75 4.32 4.29 2bgqA1 LYS 267 HB2 0.09 0.01 0.10 -0.04 1.87 2.02 2bgqA1 LYS 267 HB3 0.07 0.02 0.19 -0.04 1.79 2.03 2bgqA1 LYS 267 HG2 0.06 -0.05 -0.07 -0.04 1.46 1.36 2bgqA1 LYS 267 HG3 0.09 0.06 0.01 -0.04 1.46 1.57 2bgqA1 LYS 267 HD2 0.06 0.02 -0.03 -0.04 1.69 1.70 2bgqA1 LYS 267 HD3 0.08 0.06 -0.10 -0.04 1.68 1.68 2bgqA1 LYS 267 HE2 0.05 -0.00 -0.08 -0.04 2.99 2.92 2bgqA1 LYS 267 HE3 0.06 -0.02 -0.09 -0.04 2.99 2.91 2bgqA1 GLU 268 H 0.08 0.47 -0.13 -0.55 8.60 8.48 2bgqA1 GLU 268 HA 0.07 0.07 0.41 -0.75 4.29 4.09 2bgqA1 GLU 268 HB2 0.06 0.05 0.20 -0.04 2.09 2.36 2bgqA1 GLU 268 HB3 0.06 -0.10 -0.01 -0.04 1.99 1.90 2bgqA1 GLU 268 HG2 0.04 0.01 0.04 -0.04 2.34 2.38 2bgqA1 GLU 268 HG3 0.05 0.16 0.09 -0.04 2.34 2.60 2bgqA1 ASN 269 H 0.11 0.66 -0.13 -0.55 8.53 8.63 2bgqA1 ASN 269 HA 0.09 -0.07 0.22 -0.75 4.76 4.25 2bgqA1 ASN 269 HB2 0.20 0.14 0.02 -0.04 2.88 3.20 2bgqA1 ASN 269 HB3 0.13 -0.02 -0.03 -0.04 2.79 2.83 2bgqA1 ASN 269 HD21 0.05 -0.14 -0.24 -0.04 7.03 6.66 2bgqA1 ASN 269 HD22 0.09 0.07 -0.21 -0.04 7.74 7.64 2bgqA1 ILE 270 H 0.09 0.35 -0.53 -0.55 8.25 7.61 2bgqA1 ILE 270 HA -0.07 0.13 0.80 -0.75 4.18 4.29 2bgqA1 ILE 270 HB -0.46 -0.05 -0.02 -0.04 1.89 1.32 2bgqA1 ILE 270 HG12 -0.02 -0.02 0.11 -0.04 1.49 1.53 2bgqA1 ILE 270 HG13 -0.16 -0.05 0.08 -0.04 1.21 1.04 2bgqA1 ILE 270 HG23 -0.03 0.10 -0.03 -0.04 0.93 0.93 2bgqA1 ILE 270 HD13 -0.64 0.01 -0.12 -0.04 0.88 0.09 2bgqA1 GLN 271 H 0.08 0.41 -0.21 -0.55 8.47 8.21 2bgqA1 GLN 271 HA 0.14 0.08 0.60 -0.75 4.36 4.42 2bgqA1 GLN 271 HB2 0.12 0.04 0.29 -0.04 2.15 2.56 2bgqA1 GLN 271 HB3 0.14 -0.05 0.22 -0.04 2.02 2.28 2bgqA1 GLN 271 HG2 0.09 0.27 0.14 -0.04 2.40 2.85 2bgqA1 GLN 271 HG3 0.08 -0.13 0.03 -0.04 2.39 2.33 2bgqA1 GLN 271 HE21 0.07 0.06 0.02 -0.04 6.97 7.08 2bgqA1 GLN 271 HE22 0.08 0.30 0.11 -0.04 7.69 8.13 2bgqA1 VAL 272 H -0.16 0.48 -0.49 -0.55 8.24 7.52 2bgqA1 VAL 272 HA 0.31 0.18 0.88 -0.75 4.13 4.75 2bgqA1 VAL 272 HB -0.51 -0.03 0.14 -0.04 2.12 1.68 2bgqA1 VAL 272 HG13 0.12 -0.03 -0.21 -0.04 0.97 0.80 2bgqA1 VAL 272 HG23 -0.64 0.01 -0.12 -0.04 0.95 0.16 2bgqA1 PHE 273 H 0.10 0.16 -0.06 -0.55 8.34 7.99 2bgqA1 PHE 273 HA -0.25 0.27 0.96 -0.75 4.62 4.85 2bgqA1 PHE 273 HB2 -0.01 -0.01 0.06 -0.04 3.15 3.16 2bgqA1 PHE 273 HB3 -0.05 -0.04 0.08 -0.04 3.06 3.01 2bgqA1 PHE 273 HD2 -0.08 0.03 0.05 -0.04 7.28 7.24 2bgqA1 PHE 273 HE2 -0.08 0.06 -0.18 -0.04 7.38 7.14 2bgqA1 PHE 273 HZ -0.03 -0.05 -0.01 -0.04 7.32 7.18 2bgqA1 GLY 274 H 0.08 0.19 0.16 -0.55 8.43 8.32 2bgqA1 GLY 274 HA2 0.11 -0.03 0.34 -0.51 4.01 3.92 2bgqA1 GLY 274 HA3 0.21 0.16 0.71 -0.51 4.01 4.58 2bgqA1 TRP 275 H -0.17 0.29 -0.18 -0.55 7.97 7.36 2bgqA1 TRP 275 HA 0.02 0.07 0.53 -0.75 4.62 4.48 2bgqA1 TRP 275 HB2 0.02 -0.03 0.07 -0.04 3.23 3.25 2bgqA1 TRP 275 HB3 0.02 0.08 -0.17 -0.04 3.23 3.12 2bgqA1 TRP 275 HD1 0.02 0.11 -0.42 -0.04 7.22 6.89 2bgqA1 TRP 275 HE1 -0.02 0.26 -0.03 -0.04 10.20 10.37 2bgqA1 TRP 275 HE3 0.02 0.10 -0.24 -0.04 7.59 7.42 2bgqA1 TRP 275 HZ2 -0.03 0.02 -0.09 -0.04 7.44 7.30 2bgqA1 TRP 275 HZ3 0.04 -0.08 -0.26 -0.04 7.13 6.79 2bgqA1 TRP 275 HH2 0.02 -0.11 -0.42 -0.04 7.19 6.63 2bgqA1 GLU 276 H 0.35 0.24 0.15 -0.55 8.60 8.79 2bgqA1 GLU 276 HA -0.30 0.22 0.53 -0.75 4.29 3.98 2bgqA1 GLU 276 HB2 -0.09 -0.02 0.08 -0.04 2.09 2.02 2bgqA1 GLU 276 HB3 -0.11 0.20 -0.18 -0.04 1.99 1.86 2bgqA1 GLU 276 HG2 0.05 -0.06 -0.17 -0.04 2.34 2.11 2bgqA1 GLU 276 HG3 0.05 -0.06 -0.39 -0.04 2.34 1.90 2bgqA1 ILE 277 H -0.00 0.25 0.05 -0.55 8.25 8.00 2bgqA1 ILE 277 HA 0.23 0.17 0.72 -0.75 4.18 4.55 2bgqA1 ILE 277 HB 0.20 0.03 0.05 -0.04 1.89 2.12 2bgqA1 ILE 277 HG12 0.36 0.01 -0.15 -0.04 1.49 1.67 2bgqA1 ILE 277 HG13 0.11 0.01 -0.13 -0.04 1.21 1.15 2bgqA1 ILE 277 HG23 0.28 0.00 -0.16 -0.04 0.93 1.01 2bgqA1 ILE 277 HD13 0.34 0.03 -0.13 -0.04 0.88 1.07 2bgqA1 PRO 278 HA 0.06 0.08 0.40 -0.51 4.44 4.47 2bgqA1 PRO 278 HB2 0.09 -0.18 0.08 -0.04 2.28 2.23 2bgqA1 PRO 278 HB3 0.07 0.04 0.11 -0.04 2.02 2.19 2bgqA1 PRO 278 HG2 0.08 0.06 0.08 -0.04 2.03 2.22 2bgqA1 PRO 278 HG3 0.09 0.11 0.07 -0.04 2.03 2.25 2bgqA1 PRO 278 HD2 0.14 0.02 0.21 -0.04 3.68 4.01 2bgqA1 PRO 278 HD3 0.16 0.42 0.30 -0.04 3.65 4.49 2bgqA1 GLU 279 H 0.05 0.17 0.16 -0.55 8.60 8.44 2bgqA1 GLU 279 HA 0.14 0.16 0.31 -0.75 4.29 4.15 2bgqA1 GLU 279 HB2 0.03 0.05 0.15 -0.04 2.09 2.28 2bgqA1 GLU 279 HB3 0.06 -0.04 0.05 -0.04 1.99 2.02 2bgqA1 GLU 279 HG2 0.10 -0.02 -0.07 -0.04 2.34 2.31 2bgqA1 GLU 279 HG3 0.10 0.07 0.05 -0.04 2.34 2.52 2bgqA1 GLU 280 H 0.08 0.05 -0.30 -0.55 8.60 7.89 2bgqA1 GLU 280 HA 0.08 0.10 0.40 -0.75 4.29 4.12 2bgqA1 GLU 280 HB2 0.05 0.05 -0.03 -0.04 2.09 2.12 2bgqA1 GLU 280 HB3 0.05 0.04 0.06 -0.04 1.99 2.10 2bgqA1 GLU 280 HG2 0.07 -0.09 -0.01 -0.04 2.34 2.27 2bgqA1 GLU 280 HG3 0.07 -0.09 0.04 -0.04 2.34 2.32 2bgqA1 ASP 281 H 0.11 0.11 -0.11 -0.55 8.40 7.97 2bgqA1 ASP 281 HA 0.08 0.01 0.36 -0.75 4.63 4.32 2bgqA1 ASP 281 HB2 0.16 0.12 0.03 -0.04 2.71 2.98 2bgqA1 ASP 281 HB3 0.12 -0.01 0.01 -0.04 2.70 2.78 2bgqA1 PHE 282 H 0.29 0.60 -0.32 -0.55 8.34 8.36 2bgqA1 PHE 282 HA 0.27 -0.01 0.31 -0.75 4.62 4.44 2bgqA1 PHE 282 HB2 0.11 0.06 -0.09 -0.04 3.15 3.19 2bgqA1 PHE 282 HB3 0.08 0.05 -0.02 -0.04 3.06 3.13 2bgqA1 PHE 282 HD2 0.13 -0.04 -0.10 -0.04 7.28 7.23 2bgqA1 PHE 282 HE2 -0.44 0.09 -0.06 -0.04 7.38 6.92 2bgqA1 PHE 282 HZ -0.35 0.05 -0.13 -0.04 7.32 6.85 2bgqA1 LYS 283 H 0.19 0.51 -0.34 -0.55 8.42 8.22 2bgqA1 LYS 283 HA 0.02 0.00 0.39 -0.75 4.32 3.98 2bgqA1 LYS 283 HB2 0.07 0.27 0.27 -0.04 1.87 2.44 2bgqA1 LYS 283 HB3 0.04 -0.10 -0.00 -0.04 1.79 1.69 2bgqA1 LYS 283 HG2 0.16 0.17 0.08 -0.04 1.46 1.83 2bgqA1 LYS 283 HG3 0.08 -0.13 -0.02 -0.04 1.46 1.35 2bgqA1 LYS 283 HD2 0.05 -0.04 0.00 -0.04 1.69 1.66 2bgqA1 LYS 283 HD3 0.09 0.01 0.01 -0.04 1.68 1.75 2bgqA1 LYS 283 HE2 0.10 0.01 -0.03 -0.04 2.99 3.04 2bgqA1 LYS 283 HE3 0.06 -0.05 -0.03 -0.04 2.99 2.93 2bgqA1 VAL 284 H 0.05 0.42 -0.16 -0.55 8.24 7.99 2bgqA1 VAL 284 HA -0.01 -0.01 0.34 -0.75 4.13 3.69 2bgqA1 VAL 284 HB 0.02 0.27 0.25 -0.04 2.12 2.62 2bgqA1 VAL 284 HG13 -0.03 -0.02 -0.19 -0.04 0.97 0.69 2bgqA1 VAL 284 HG23 0.02 0.01 -0.02 -0.04 0.95 0.92 2bgqA1 LEU 285 H -0.04 0.48 -0.03 -0.55 8.37 8.23 2bgqA1 LEU 285 HA -0.22 -0.07 0.28 -0.75 4.35 3.59 2bgqA1 LEU 285 HB2 -0.22 0.14 0.05 -0.04 1.64 1.56 2bgqA1 LEU 285 HB3 -0.84 -0.05 -0.01 -0.04 1.64 0.70 2bgqA1 LEU 285 HG -0.04 0.12 0.02 -0.04 1.64 1.69 2bgqA1 LEU 285 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.77 2bgqA1 LEU 285 HD23 -0.18 -0.03 -0.08 -0.04 0.89 0.55 2bgqA1 CYS 286 H -0.09 0.45 -0.41 -0.55 8.50 7.90 2bgqA1 CYS 286 HA 0.10 0.02 0.49 -0.75 4.58 4.43 2bgqA1 CYS 286 HB2 -0.11 0.12 0.12 -0.04 2.97 3.06 2bgqA1 CYS 286 HB3 -0.01 -0.09 -0.01 -0.04 2.97 2.81 2bgqA1 SER 287 H -0.05 0.57 -0.17 -0.55 8.46 8.26 2bgqA1 SER 287 HA -0.03 0.03 0.52 -0.75 4.49 4.25 2bgqA1 SER 287 HB2 -0.03 0.04 0.13 -0.04 3.95 4.06 2bgqA1 SER 287 HB3 -0.02 -0.14 0.17 -0.04 3.93 3.90 2bgqA1 ILE 288 H -0.09 0.33 -0.77 -0.55 8.25 7.16 2bgqA1 ILE 288 HA -0.05 -0.04 0.65 -0.75 4.18 3.99 2bgqA1 ILE 288 HB -0.15 0.23 0.09 -0.04 1.89 2.03 2bgqA1 ILE 288 HG12 -0.07 -0.08 -0.08 -0.04 1.49 1.22 2bgqA1 ILE 288 HG13 -0.12 0.18 -0.11 -0.04 1.21 1.12 2bgqA1 ILE 288 HG23 -0.06 -0.02 -0.19 -0.04 0.93 0.61 2bgqA1 ILE 288 HD13 -0.14 -0.05 -0.06 -0.04 0.88 0.59 2bgqA1 LYS 289 H -0.03 0.07 0.12 -0.55 8.42 8.03 2bgqA1 LYS 289 HA -0.03 0.00 0.32 -0.75 4.32 3.86 2bgqA1 LYS 289 HB2 -0.01 0.03 0.13 -0.04 1.87 1.97 2bgqA1 LYS 289 HB3 -0.00 -0.04 0.02 -0.04 1.79 1.73 2bgqA1 LYS 289 HG2 0.01 0.05 -0.15 -0.04 1.46 1.33 2bgqA1 LYS 289 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.45 2bgqA1 LYS 289 HD2 0.00 0.00 0.01 -0.04 1.69 1.66 2bgqA1 LYS 289 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 2bgqA1 LYS 289 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 2bgqA1 LYS 289 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 2bgqA1 ASP 290 H -0.05 0.05 0.20 -0.55 8.40 8.05 2bgqA1 ASP 290 HA 0.03 0.58 0.74 -0.75 4.63 5.23 2bgqA1 ASP 290 HB2 -0.14 -0.03 0.30 -0.04 2.71 2.80 2bgqA1 ASP 290 HB3 -0.12 -0.10 0.20 -0.04 2.70 2.64 2bgqA1 GLU 291 H 0.12 0.37 0.42 -0.55 8.60 8.96 2bgqA1 GLU 291 HA 0.14 0.05 0.64 -0.75 4.29 4.36 2bgqA1 GLU 291 HB2 0.04 0.08 -0.04 -0.04 2.09 2.13 2bgqA1 GLU 291 HB3 0.05 -0.05 0.18 -0.04 1.99 2.12 2bgqA1 GLU 291 HG2 0.06 0.00 -0.00 -0.04 2.34 2.36 2bgqA1 GLU 291 HG3 0.05 -0.04 -0.88 -0.04 2.34 1.43 2bgqA1 LYS 292 H 0.20 0.33 0.03 -0.55 8.42 8.43 2bgqA1 LYS 292 HA 0.05 0.27 0.88 -0.75 4.32 4.77 2bgqA1 LYS 292 HB2 0.21 -0.16 0.11 -0.04 1.87 1.99 2bgqA1 LYS 292 HB3 0.07 0.03 0.17 -0.04 1.79 2.02 2bgqA1 LYS 292 HG2 0.03 0.10 -0.14 -0.04 1.46 1.40 2bgqA1 LYS 292 HG3 0.05 0.04 -0.12 -0.04 1.46 1.39 2bgqA1 LYS 292 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.59 2bgqA1 LYS 292 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.58 2bgqA1 LYS 292 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.90 2bgqA1 LYS 292 HE3 -0.01 0.07 -0.06 -0.04 2.99 2.94 2bgqA1 ARG 293 H -0.07 0.17 -0.26 -0.55 8.46 7.75 2bgqA1 ARG 293 HA -0.22 0.07 0.51 -0.75 4.34 3.95 2bgqA1 ARG 293 HB2 -1.12 -0.01 -0.02 -0.04 1.90 0.70 2bgqA1 ARG 293 HB3 -0.60 0.00 0.00 -0.04 1.80 1.17 2bgqA1 ARG 293 HG2 -0.70 -0.03 -0.36 -0.04 1.67 0.54 2bgqA1 ARG 293 HG3 -1.46 0.03 -0.05 -0.04 1.67 0.15 2bgqA1 ARG 293 HD2 -3.39 -0.04 -0.05 -0.04 3.22 -0.29 2bgqA1 ARG 293 HD3 -1.30 -0.02 -0.10 -0.04 3.22 1.76 2bgqA1 VAL 294 H -0.00 0.18 0.15 -0.55 8.24 8.02 2bgqA1 VAL 294 HA -0.02 0.15 0.40 -0.75 4.13 3.91 2bgqA1 VAL 294 HB 0.02 -0.04 0.11 -0.04 2.12 2.17 2bgqA1 VAL 294 HG13 0.00 0.01 -0.15 -0.04 0.97 0.79 2bgqA1 VAL 294 HG23 -0.02 0.03 -0.01 -0.04 0.95 0.90 2bgqA1 LEU 295 H 0.01 0.13 -0.04 -0.55 8.37 7.92 2bgqA1 LEU 295 HA 0.21 0.13 0.89 -0.75 4.35 4.82 2bgqA1 LEU 295 HB2 0.35 0.02 0.16 -0.04 1.64 2.12 2bgqA1 LEU 295 HB3 0.67 -0.01 0.01 -0.04 1.64 2.28 2bgqA1 LEU 295 HG 0.18 -0.00 -0.08 -0.04 1.64 1.70 2bgqA1 LEU 295 HD13 0.50 0.01 -0.04 -0.04 0.93 1.36 2bgqA1 LEU 295 HD23 0.35 0.02 -0.06 -0.04 0.89 1.16 2bgqA1 THR 296 H 0.14 0.25 0.07 -0.55 8.28 8.19 2bgqA1 THR 296 HA 0.25 0.19 0.46 -0.75 4.39 4.54 2bgqA1 THR 296 HB 0.16 -0.03 0.06 -0.04 4.32 4.46 2bgqA1 THR 296 HG23 -0.03 0.06 -0.06 -0.04 1.22 1.15 2bgqA1 GLY 297 H 0.21 0.06 -0.06 -0.55 8.43 8.09 2bgqA1 GLY 297 HA2 -0.21 0.04 0.24 -0.51 4.01 3.57 2bgqA1 GLY 297 HA3 0.02 0.30 0.58 -0.51 4.01 4.40 2bgqA1 GLU 298 H 0.06 0.05 -0.28 -0.55 8.60 7.87 2bgqA1 GLU 298 HA -0.05 0.07 0.39 -0.75 4.29 3.94 2bgqA1 GLU 298 HB2 0.01 0.01 0.05 -0.04 2.09 2.12 2bgqA1 GLU 298 HB3 -0.01 0.10 -0.02 -0.04 1.99 2.02 2bgqA1 GLU 298 HG2 0.03 -0.05 -0.09 -0.04 2.34 2.19 2bgqA1 GLU 298 HG3 0.08 -0.00 -0.10 -0.04 2.34 2.28 2bgqA1 GLU 299 H -0.05 -0.03 -0.16 -0.55 8.60 7.81 2bgqA1 GLU 299 HA -0.07 0.13 0.29 -0.75 4.29 3.89 2bgqA1 GLU 299 HB2 -0.09 -0.06 -0.02 -0.04 2.09 1.88 2bgqA1 GLU 299 HB3 -0.06 0.11 -0.04 -0.04 1.99 1.97 2bgqA1 GLU 299 HG2 0.03 0.09 0.01 -0.04 2.34 2.43 2bgqA1 GLU 299 HG3 0.00 0.05 0.02 -0.04 2.34 2.37 2bgqA1 LEU 300 H -0.42 0.04 -0.37 -0.55 8.37 7.08 2bgqA1 LEU 300 HA -0.31 0.28 0.99 -0.75 4.35 4.55 2bgqA1 LEU 300 HB2 -1.01 0.02 -0.02 -0.04 1.64 0.58 2bgqA1 LEU 300 HB3 -0.35 0.08 -0.06 -0.04 1.64 1.27 2bgqA1 LEU 300 HG -0.31 -0.12 -0.27 -0.04 1.64 0.90 2bgqA1 LEU 300 HD13 -1.06 0.01 -0.09 -0.04 0.93 -0.26 2bgqA1 LEU 300 HD23 -0.11 0.01 -0.11 -0.04 0.89 0.63 2bgqA1 PHE 301 H -0.35 0.09 0.02 -0.55 8.34 7.55 2bgqA1 PHE 301 HA -0.36 0.24 0.98 -0.75 4.62 4.72 2bgqA1 PHE 301 HB2 -0.71 0.13 0.05 -0.04 3.15 2.58 2bgqA1 PHE 301 HB3 -1.05 -0.05 0.04 -0.04 3.06 1.97 2bgqA1 PHE 301 HD2 -0.77 0.03 0.00 -0.04 7.28 6.50 2bgqA1 PHE 301 HE2 -1.27 -0.01 -0.15 -0.04 7.38 5.91 2bgqA1 PHE 301 HZ -0.69 -0.07 -0.10 -0.04 7.32 6.41 2bgqA1 VAL 302 H -0.12 0.16 0.17 -0.55 8.24 7.91 2bgqA1 VAL 302 HA 0.01 0.31 0.84 -0.75 4.13 4.54 2bgqA1 VAL 302 HB -0.03 0.11 0.16 -0.04 2.12 2.32 2bgqA1 VAL 302 HG13 0.01 -0.05 -0.30 -0.04 0.97 0.59 2bgqA1 VAL 302 HG23 -0.02 -0.01 -0.31 -0.04 0.95 0.57 2bgqA1 ASN 303 H 0.03 0.59 0.16 -0.55 8.53 8.77 2bgqA1 ASN 303 HA 0.01 0.19 0.65 -0.75 4.76 4.85 2bgqA1 ASN 303 HB2 0.03 0.30 -0.18 -0.04 2.88 2.99 2bgqA1 ASN 303 HB3 0.05 -0.03 0.13 -0.04 2.79 2.90 2bgqA1 ASN 303 HD21 0.11 -0.16 -0.05 -0.04 7.03 6.89 2bgqA1 ASN 303 HD22 0.04 0.67 0.02 -0.04 7.74 8.43 2bgqA1 LYS 304 H -0.00 0.22 -0.07 -0.55 8.42 8.01 2bgqA1 LYS 304 HA -0.00 0.02 0.50 -0.75 4.32 4.08 2bgqA1 LYS 304 HB2 -0.01 0.05 0.17 -0.04 1.87 2.05 2bgqA1 LYS 304 HB3 0.00 -0.02 0.08 -0.04 1.79 1.82 2bgqA1 LYS 304 HG2 -0.02 0.02 0.14 -0.04 1.46 1.56 2bgqA1 LYS 304 HG3 -0.01 0.02 0.08 -0.04 1.46 1.51 2bgqA1 LYS 304 HD2 -0.01 -0.09 0.01 -0.04 1.69 1.57 2bgqA1 LYS 304 HD3 -0.01 0.05 -0.00 -0.04 1.68 1.68 2bgqA1 LYS 304 HE2 -0.00 0.04 -0.04 -0.04 2.99 2.95 2bgqA1 LYS 304 HE3 -0.00 0.02 0.00 -0.04 2.99 2.97 2bgqA1 THR 305 H -0.04 0.36 0.37 -0.55 8.28 8.42 2bgqA1 THR 305 HA -0.12 0.05 0.39 -0.75 4.39 3.95 2bgqA1 THR 305 HB -0.14 0.28 0.26 -0.04 4.32 4.68 2bgqA1 THR 305 HG23 -0.14 -0.06 -0.31 -0.04 1.22 0.67 2bgqA1 HIS 306 H -0.03 0.16 0.09 -0.55 8.41 8.08 2bgqA1 HIS 306 HA -0.01 0.22 0.90 -0.75 4.63 5.00 2bgqA1 HIS 306 HB2 -0.00 0.04 0.05 -0.04 3.26 3.31 2bgqA1 HIS 306 HB3 -0.00 -0.00 0.07 -0.04 3.20 3.21 2bgqA1 HIS 306 HD2 -0.01 -0.00 -0.03 -0.04 6.97 6.88 2bgqA1 HIS 306 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.67 2bgqA1 GLY 307 H 0.04 0.29 0.13 -0.55 8.43 8.35 2bgqA1 GLY 307 HA2 0.03 -0.05 -0.10 -0.51 4.01 3.38 2bgqA1 GLY 307 HA3 -0.00 0.13 0.29 -0.51 4.01 3.92 2bgqA1 PRO 308 HA -0.08 0.12 0.38 -0.51 4.44 4.35 2bgqA1 PRO 308 HB2 -0.36 0.00 0.06 -0.04 2.28 1.94 2bgqA1 PRO 308 HB3 -0.07 0.04 0.14 -0.04 2.02 2.09 2bgqA1 PRO 308 HG2 0.22 0.01 0.05 -0.04 2.03 2.26 2bgqA1 PRO 308 HG3 0.11 0.15 0.10 -0.04 2.03 2.35 2bgqA1 PRO 308 HD2 0.13 0.13 0.45 -0.04 3.68 4.34 2bgqA1 PRO 308 HD3 0.06 0.07 0.24 -0.04 3.65 3.98 2bgqA1 TYR 309 H 0.15 0.32 -0.16 -0.55 8.29 8.06 2bgqA1 TYR 309 HA -0.00 0.15 0.91 -0.75 4.56 4.86 2bgqA1 TYR 309 HB2 -0.11 0.31 0.17 -0.04 3.06 3.40 2bgqA1 TYR 309 HB3 -0.10 -0.07 -0.02 -0.04 2.98 2.75 2bgqA1 TYR 309 HD2 -0.03 -0.04 -0.24 -0.04 7.15 6.80 2bgqA1 TYR 309 HE2 0.14 0.07 -0.03 -0.04 6.85 6.98 2bgqA1 ARG 310 H 0.03 0.27 -0.01 -0.55 8.46 8.20 2bgqA1 ARG 310 HA 0.03 0.11 0.29 -0.75 4.34 4.01 2bgqA1 ARG 310 HB2 0.02 0.05 0.03 -0.04 1.90 1.96 2bgqA1 ARG 310 HB3 0.01 -0.01 0.15 -0.04 1.80 1.90 2bgqA1 ARG 310 HG2 0.00 -0.06 -0.09 -0.04 1.67 1.48 2bgqA1 ARG 310 HG3 -0.01 0.04 -0.19 -0.04 1.67 1.47 2bgqA1 ARG 310 HD2 -0.01 0.02 -0.08 -0.04 3.22 3.11 2bgqA1 ARG 310 HD3 -0.03 -0.01 -0.09 -0.04 3.22 3.06 2bgqA1 SER 311 H 0.07 0.28 -0.43 -0.55 8.46 7.83 2bgqA1 SER 311 HA 0.04 0.15 0.39 -0.75 4.49 4.31 2bgqA1 SER 311 HB2 0.06 -0.06 0.14 -0.04 3.95 4.05 2bgqA1 SER 311 HB3 0.06 0.34 -0.08 -0.04 3.93 4.21 2bgqA1 ALA 312 H 0.06 0.25 0.13 -0.55 8.40 8.29 2bgqA1 ALA 312 HA 0.07 0.17 0.42 -0.75 4.34 4.24 2bgqA1 ALA 312 HB3 0.14 0.04 0.07 -0.04 1.41 1.62 2bgqA1 ARG 313 H 0.05 0.00 -0.11 -0.55 8.46 7.84 2bgqA1 ARG 313 HA 0.09 0.12 0.34 -0.75 4.34 4.14 2bgqA1 ARG 313 HB2 -0.13 0.02 -0.03 -0.04 1.90 1.73 2bgqA1 ARG 313 HB3 -0.16 0.05 0.01 -0.04 1.80 1.66 2bgqA1 ARG 313 HG2 0.13 0.12 0.01 -0.04 1.67 1.89 2bgqA1 ARG 313 HG3 0.09 0.03 0.01 -0.04 1.67 1.76 2bgqA1 ARG 313 HD2 0.06 0.00 0.13 -0.04 3.22 3.37 2bgqA1 ARG 313 HD3 0.09 0.10 0.04 -0.04 3.22 3.41 2bgqA1 ASP 314 H -0.07 0.09 -0.44 -0.55 8.40 7.43 2bgqA1 ASP 314 HA -0.12 0.09 0.39 -0.75 4.63 4.23 2bgqA1 ASP 314 HB2 0.13 0.05 0.03 -0.04 2.71 2.89 2bgqA1 ASP 314 HB3 0.16 0.12 0.02 -0.04 2.70 2.96 2bgqA1 VAL 315 H -0.02 0.18 -0.40 -0.55 8.24 7.44 2bgqA1 VAL 315 HA -0.25 0.07 0.37 -0.75 4.13 3.57 2bgqA1 VAL 315 HB -0.41 0.25 0.13 -0.04 2.12 2.05 2bgqA1 VAL 315 HG13 -0.88 -0.01 -0.01 -0.04 0.97 0.03 2bgqA1 VAL 315 HG23 -0.24 0.03 -0.05 -0.04 0.95 0.65 2bgqA1 TRP 316 H 0.07 0.16 -0.51 -0.55 7.97 7.14 2bgqA1 TRP 316 HA 0.08 0.24 0.81 -0.75 4.62 5.00 2bgqA1 TRP 316 HB2 0.03 -0.08 0.05 -0.04 3.23 3.19 2bgqA1 TRP 316 HB3 0.10 -0.05 0.09 -0.04 3.23 3.33 2bgqA1 TRP 316 HD1 -0.02 0.05 -0.06 -0.04 7.22 7.15 2bgqA1 TRP 316 HE1 0.03 0.30 0.15 -0.04 10.20 10.64 2bgqA1 TRP 316 HE3 0.12 -0.06 -0.10 -0.04 7.59 7.51 2bgqA1 TRP 316 HZ2 0.33 0.05 -0.12 -0.04 7.44 7.65 2bgqA1 TRP 316 HZ3 0.11 0.06 -0.21 -0.04 7.13 7.05 2bgqA1 TRP 316 HH2 0.11 -0.08 0.01 -0.04 7.19 7.18 2bgqA1 ASP 317 H 0.08 0.43 -0.45 -0.55 8.40 7.91 2bgqA1 ASP 317 HA 0.13 0.08 0.31 -0.75 4.63 4.40 2bgqA1 ASP 317 HB2 0.14 -0.03 -0.10 -0.04 2.71 2.68 2bgqA1 ASP 317 HB3 0.12 0.01 0.18 -0.04 2.70 2.97 2bgqA1 HIS 318 H -0.08 0.71 -0.28 -0.55 8.41 8.20 2bgqA1 HIS 318 HA 0.15 -0.10 0.26 -0.75 4.63 4.18 2bgqA1 HIS 318 HB2 0.08 0.18 -0.19 -0.04 3.26 3.30 2bgqA1 HIS 318 HB3 0.08 -0.01 0.18 -0.04 3.20 3.41 2bgqA1 HIS 318 HD2 0.07 0.05 -0.23 -0.04 6.97 6.82 2bgqA1 HIS 318 HE1 0.06 -0.03 -0.10 -0.04 7.75 7.64 2bgqA1 GLU 319 H 0.21 0.51 -0.41 -0.55 8.60 8.37 2bgqA1 GLU 319 HA 0.14 0.23 0.89 -0.75 4.29 4.79 2bgqA1 GLU 319 HB2 0.12 -0.07 0.19 -0.04 2.09 2.29 2bgqA1 GLU 319 HB3 0.13 0.10 0.02 -0.04 1.99 2.20 2bgqA1 GLU 319 HG2 0.20 0.26 0.02 -0.04 2.34 2.78 2bgqA1 GLU 319 HG3 0.21 -0.03 0.10 -0.04 2.34 2.58 2bgqA1 ASN 320 H 0.17 0.15 -0.38 -0.55 8.53 7.92 2bgqA1 ASN 320 HA 0.20 0.20 0.73 -0.75 4.76 5.14 2bgqA1 ASN 320 HB2 0.18 -0.00 0.01 -0.04 2.88 3.02 2bgqA1 ASN 320 HB3 0.36 0.03 0.04 -0.04 2.79 3.19 2bgqA1 ASN 320 HD21 0.08 0.03 -0.05 -0.04 7.03 7.05 2bgqA1 ASN 320 HD22 0.30 -0.00 -0.01 -0.04 7.74 7.99