============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. TYR 23 0.840 7.752 12.721 25.397 -99.200 -91.000 PHE 32 1.000 3.394 21.286 21.692 -99.200 -91.000 TYR 41 0.840 16.433 21.747 -0.647 -99.200 -91.000 PHE 62 1.000 11.557 38.694 22.431 -99.200 -91.000 TRP 63 1.040 9.207 35.765 18.397 -99.200 -91.000 TRP6 63 1.020 9.306 38.022 17.713 -99.200 -91.000 PHE 64 1.000 3.895 31.152 22.755 -99.200 -91.000 PHE 66 1.000 7.152 42.278 20.833 -99.200 -91.000 HIS 74 0.900 0.712 26.569 23.082 -99.200 -91.000 PHE 85 1.000 12.784 19.532 34.535 -99.200 -91.000 TYR 87 0.840 3.289 23.264 37.414 -99.200 -91.000 TYR 97 0.840 14.453 9.357 32.511 -99.200 -91.000 HIS 109 0.900 -3.470 25.460 30.195 -99.200 -91.000 HIS 111 0.900 -6.743 25.898 24.763 -99.200 -91.000 TYR 123 0.840 8.893 42.462 3.634 -99.200 -91.000 TRP 129 1.040 8.487 36.080 -7.738 -99.200 -91.000 TRP6 129 1.020 7.958 38.303 -8.350 -99.200 -91.000 TYR 132 0.840 2.366 40.092 -8.917 -99.200 -91.000 HIS 139 0.900 -3.124 31.518 -0.568 -99.200 -91.000 PHE 153 1.000 2.136 40.510 -0.820 -99.200 -91.000 PHE 158 1.000 -6.609 34.743 6.832 -99.200 -91.000 HIS 169 0.900 1.768 19.176 1.298 -99.200 -91.000 TYR 198 0.840 3.931 39.716 9.078 -99.200 -91.000 TYR 204 0.840 11.450 43.391 19.073 -99.200 -91.000 PHE 217 1.000 0.986 34.729 13.735 -99.200 -91.000 PHE 219 1.000 -4.351 32.854 15.385 -99.200 -91.000 PHE 242 1.000 13.126 34.613 11.941 -99.200 -91.000 TRP 243 1.040 13.932 36.705 3.173 -99.200 -91.000 TRP6 243 1.020 12.308 37.966 2.003 -99.200 -91.000 TYR 248 0.840 14.081 43.595 1.393 -99.200 -91.000 TYR 257 0.840 19.291 35.491 10.363 -99.200 -91.000 PHE 261 1.000 26.119 30.106 6.011 -99.200 -91.000 TRP 265 1.040 27.672 20.086 1.752 -99.200 -91.000 TRP6 265 1.020 26.359 18.394 2.738 -99.200 -91.000 TYR 291 0.840 18.739 27.511 13.508 -99.200 -91.000 TYR 295 0.840 18.470 33.729 22.723 -99.200 -91.000 TRP 303 1.040 24.442 30.531 23.265 -99.200 -91.000 TRP6 303 1.020 22.531 29.451 24.118 -99.200 -91.000 HIS 305 0.900 34.463 35.183 23.849 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1obgA1 SER 2 HA 0.02 -0.23 0.24 -0.75 4.49 3.77 1obgA1 SER 2 HB2 0.01 -0.01 0.04 -0.04 3.95 3.95 1obgA1 SER 2 HB3 0.01 0.04 0.01 -0.04 3.93 3.95 1obgA1 ILE 3 H 0.02 0.06 0.08 -0.55 8.25 7.86 1obgA1 ILE 3 HA 0.02 0.17 0.87 -0.75 4.18 4.49 1obgA1 ILE 3 HB 0.03 -0.05 0.12 -0.04 1.89 1.95 1obgA1 ILE 3 HG12 0.04 -0.07 -0.23 -0.04 1.49 1.19 1obgA1 ILE 3 HG13 0.05 0.16 -0.01 -0.04 1.21 1.37 1obgA1 ILE 3 HG23 0.05 0.03 -0.21 -0.04 0.93 0.76 1obgA1 ILE 3 HD13 0.03 0.06 -0.12 -0.04 0.88 0.81 1obgA1 THR 4 H 0.02 0.22 0.11 -0.55 8.28 8.08 1obgA1 THR 4 HA 0.01 0.02 0.69 -0.75 4.39 4.36 1obgA1 THR 4 HB 0.02 0.03 0.07 -0.04 4.32 4.39 1obgA1 THR 4 HG23 0.01 0.02 -0.09 -0.04 1.22 1.13 1obgA1 LYS 5 H 0.03 0.17 0.06 -0.55 8.42 8.12 1obgA1 LYS 5 HA 0.04 0.13 0.73 -0.75 4.32 4.46 1obgA1 LYS 5 HB2 0.03 0.03 -0.28 -0.04 1.87 1.61 1obgA1 LYS 5 HB3 0.04 -0.03 0.01 -0.04 1.79 1.76 1obgA1 LYS 5 HG2 0.05 0.08 -0.17 -0.04 1.46 1.37 1obgA1 LYS 5 HG3 0.03 0.00 0.04 -0.04 1.46 1.49 1obgA1 LYS 5 HD2 0.02 -0.00 -0.03 -0.04 1.69 1.64 1obgA1 LYS 5 HD3 0.02 0.01 -0.06 -0.04 1.68 1.61 1obgA1 LYS 5 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.93 1obgA1 LYS 5 HE3 0.03 -0.02 -0.08 -0.04 2.99 2.88 1obgA1 THR 6 H 0.10 0.13 0.08 -0.55 8.28 8.04 1obgA1 THR 6 HA 0.10 0.16 0.66 -0.75 4.39 4.55 1obgA1 THR 6 HB 0.14 0.01 -0.09 -0.04 4.32 4.34 1obgA1 THR 6 HG23 0.12 0.03 -0.10 -0.04 1.22 1.22 1obgA1 GLU 7 H 0.12 0.29 0.09 -0.55 8.60 8.55 1obgA1 GLU 7 HA 0.13 0.08 0.82 -0.75 4.29 4.58 1obgA1 GLU 7 HB2 0.08 0.06 0.18 -0.04 2.09 2.36 1obgA1 GLU 7 HB3 0.09 -0.04 0.06 -0.04 1.99 2.06 1obgA1 GLU 7 HG2 0.07 0.03 -0.63 -0.04 2.34 1.77 1obgA1 GLU 7 HG3 0.05 0.02 -0.07 -0.04 2.34 2.30 1obgA1 LEU 8 H 0.14 0.15 0.05 -0.55 8.37 8.17 1obgA1 LEU 8 HA 0.12 0.30 0.84 -0.75 4.35 4.85 1obgA1 LEU 8 HB2 -0.13 0.02 -0.00 -0.04 1.64 1.48 1obgA1 LEU 8 HB3 -0.25 -0.01 0.10 -0.04 1.64 1.44 1obgA1 LEU 8 HG -0.24 -0.05 -0.24 -0.04 1.64 1.07 1obgA1 LEU 8 HD13 -0.80 0.02 -0.14 -0.04 0.93 -0.03 1obgA1 LEU 8 HD23 0.03 0.05 -0.20 -0.04 0.89 0.73 1obgA1 ASP 9 H 0.10 0.06 -0.04 -0.55 8.40 7.97 1obgA1 ASP 9 HA 0.07 0.05 0.26 -0.75 4.63 4.27 1obgA1 ASP 9 HB2 0.07 0.13 -0.41 -0.04 2.71 2.46 1obgA1 ASP 9 HB3 0.08 0.04 0.11 -0.04 2.70 2.88 1obgA1 GLY 10 H 0.05 0.01 -0.22 -0.55 8.43 7.72 1obgA1 GLY 10 HA2 0.04 0.00 0.22 -0.51 4.01 3.76 1obgA1 GLY 10 HA3 0.02 0.13 0.49 -0.51 4.01 4.14 1obgA1 ILE 11 H -0.09 0.54 -0.29 -0.55 8.25 7.86 1obgA1 ILE 11 HA -0.07 0.05 0.34 -0.75 4.18 3.75 1obgA1 ILE 11 HB -0.29 0.08 0.09 -0.04 1.89 1.73 1obgA1 ILE 11 HG12 -0.15 -0.07 -0.02 -0.04 1.49 1.21 1obgA1 ILE 11 HG13 -0.15 0.07 -0.07 -0.04 1.21 1.03 1obgA1 ILE 11 HG23 -0.17 -0.03 -0.11 -0.04 0.93 0.59 1obgA1 ILE 11 HD13 -0.64 -0.01 -0.09 -0.04 0.88 0.10 1obgA1 LEU 12 H -0.06 0.07 -0.19 -0.55 8.37 7.64 1obgA1 LEU 12 HA 0.01 0.28 0.63 -0.75 4.35 4.51 1obgA1 LEU 12 HB2 -0.18 -0.13 -0.09 -0.04 1.64 1.20 1obgA1 LEU 12 HB3 0.04 -0.06 -0.24 -0.04 1.64 1.34 1obgA1 LEU 12 HG 0.05 0.17 -0.13 -0.04 1.64 1.69 1obgA1 LEU 12 HD13 -0.02 0.02 0.09 -0.04 0.93 0.97 1obgA1 LEU 12 HD23 -0.15 -0.04 -0.14 -0.04 0.89 0.52 1obgA1 PRO 13 HA 0.09 -0.01 0.53 -0.51 4.44 4.54 1obgA1 PRO 13 HB2 0.05 -0.05 0.03 -0.04 2.28 2.28 1obgA1 PRO 13 HB3 0.04 0.05 0.06 -0.04 2.02 2.12 1obgA1 PRO 13 HG2 0.04 0.03 0.04 -0.04 2.03 2.10 1obgA1 PRO 13 HG3 0.03 0.05 0.03 -0.04 2.03 2.10 1obgA1 PRO 13 HD2 0.07 0.48 0.29 -0.04 3.68 4.48 1obgA1 PRO 13 HD3 0.04 0.18 0.15 -0.04 3.65 3.98 1obgA1 LEU 14 H 0.10 0.09 0.21 -0.55 8.37 8.22 1obgA1 LEU 14 HA -0.46 0.09 0.66 -0.75 4.35 3.90 1obgA1 LEU 14 HB2 0.00 -0.05 0.11 -0.04 1.64 1.66 1obgA1 LEU 14 HB3 -0.03 0.00 0.10 -0.04 1.64 1.67 1obgA1 LEU 14 HG -0.17 0.02 -0.36 -0.04 1.64 1.09 1obgA1 LEU 14 HD13 -0.53 0.04 -0.04 -0.04 0.93 0.35 1obgA1 LEU 14 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.73 1obgA1 VAL 15 H -0.24 0.73 0.44 -0.55 8.24 8.62 1obgA1 VAL 15 HA -0.04 0.17 0.89 -0.75 4.13 4.39 1obgA1 VAL 15 HB -0.07 -0.01 -0.01 -0.04 2.12 2.00 1obgA1 VAL 15 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.75 1obgA1 VAL 15 HG23 0.01 -0.00 -0.17 -0.04 0.95 0.75 1obgA1 ALA 16 H -0.18 0.33 0.32 -0.55 8.40 8.32 1obgA1 ALA 16 HA -0.08 0.11 0.51 -0.75 4.34 4.13 1obgA1 ALA 16 HB3 -0.07 0.04 -0.11 -0.04 1.41 1.23 1obgA1 ARG 17 H -0.07 0.24 0.16 -0.55 8.46 8.24 1obgA1 ARG 17 HA -0.09 0.18 1.01 -0.75 4.34 4.68 1obgA1 ARG 17 HB2 -0.04 -0.01 0.16 -0.04 1.90 1.98 1obgA1 ARG 17 HB3 -0.04 0.13 0.06 -0.04 1.80 1.91 1obgA1 ARG 17 HG2 -0.08 -0.02 0.01 -0.04 1.67 1.54 1obgA1 ARG 17 HG3 -0.06 -0.05 -0.02 -0.04 1.67 1.49 1obgA1 ARG 17 HD2 -0.01 0.03 0.01 -0.04 3.22 3.21 1obgA1 ARG 17 HD3 -0.01 0.00 0.03 -0.04 3.22 3.21 1obgA1 GLY 18 H -0.08 0.63 0.16 -0.55 8.43 8.59 1obgA1 GLY 18 HA2 -0.05 0.17 0.68 -0.51 4.01 4.30 1obgA1 GLY 18 HA3 -0.07 -0.09 0.36 -0.51 4.01 3.71 1obgA1 LYS 19 H -0.03 0.11 0.10 -0.55 8.42 8.05 1obgA1 LYS 19 HA -0.01 0.14 0.38 -0.75 4.32 4.07 1obgA1 LYS 19 HB2 -0.02 -0.07 0.09 -0.04 1.87 1.83 1obgA1 LYS 19 HB3 -0.01 0.01 -0.12 -0.04 1.79 1.63 1obgA1 LYS 19 HG2 -0.00 0.04 -0.06 -0.04 1.46 1.39 1obgA1 LYS 19 HG3 -0.01 -0.00 0.02 -0.04 1.46 1.42 1obgA1 LYS 19 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.62 1obgA1 LYS 19 HD3 0.00 -0.05 -0.10 -0.04 1.68 1.49 1obgA1 LYS 19 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 1obgA1 LYS 19 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.91 1obgA1 VAL 20 H -0.04 -0.16 -0.17 -0.55 8.24 7.33 1obgA1 VAL 20 HA -0.02 0.21 0.68 -0.75 4.13 4.24 1obgA1 VAL 20 HB -0.03 -0.08 0.01 -0.04 2.12 1.98 1obgA1 VAL 20 HG13 -0.04 0.03 -0.10 -0.04 0.97 0.82 1obgA1 VAL 20 HG23 -0.03 0.01 -0.25 -0.04 0.95 0.65 1obgA1 ARG 21 H -0.06 -0.13 0.04 -0.55 8.46 7.77 1obgA1 ARG 21 HA -0.02 0.36 0.94 -0.75 4.34 4.86 1obgA1 ARG 21 HB2 -0.16 -0.11 0.02 -0.04 1.90 1.61 1obgA1 ARG 21 HB3 -0.16 0.08 -0.11 -0.04 1.80 1.57 1obgA1 ARG 21 HG2 0.00 0.10 -0.21 -0.04 1.67 1.52 1obgA1 ARG 21 HG3 -0.04 -0.13 -0.13 -0.04 1.67 1.34 1obgA1 ARG 21 HD2 -0.24 0.02 -0.13 -0.04 3.22 2.83 1obgA1 ARG 21 HD3 0.08 0.05 -0.14 -0.04 3.22 3.17 1obgA1 ASP 22 H 0.01 0.73 0.42 -0.55 8.40 9.01 1obgA1 ASP 22 HA -0.11 0.18 1.05 -0.75 4.63 4.99 1obgA1 ASP 22 HB2 0.13 0.01 0.18 -0.04 2.71 2.99 1obgA1 ASP 22 HB3 -0.05 0.01 0.04 -0.04 2.70 2.66 1obgA1 ILE 23 H -0.25 0.68 0.39 -0.55 8.25 8.52 1obgA1 ILE 23 HA 0.01 0.32 1.08 -0.75 4.18 4.83 1obgA1 ILE 23 HB -0.15 -0.09 0.17 -0.04 1.89 1.78 1obgA1 ILE 23 HG12 -0.69 0.02 -0.15 -0.04 1.49 0.62 1obgA1 ILE 23 HG13 -0.28 -0.07 -0.39 -0.04 1.21 0.42 1obgA1 ILE 23 HG23 0.08 0.01 -0.14 -0.04 0.93 0.83 1obgA1 ILE 23 HD13 -0.30 -0.01 -0.11 -0.04 0.88 0.42 1obgA1 TYR 24 H 0.23 0.70 0.41 -0.55 8.29 9.08 1obgA1 TYR 24 HA 0.03 0.16 1.04 -0.75 4.56 5.04 1obgA1 TYR 24 HB2 0.03 -0.04 0.01 -0.04 3.06 3.02 1obgA1 TYR 24 HB3 0.01 0.11 -0.16 -0.04 2.98 2.91 1obgA1 TYR 24 HD2 0.02 0.12 -0.48 -0.04 7.15 6.77 1obgA1 TYR 24 HE2 0.02 -0.04 -0.15 -0.04 6.85 6.64 1obgA1 GLU 25 H 0.12 0.68 0.22 -0.55 8.60 9.08 1obgA1 GLU 25 HA 0.07 0.12 1.03 -0.75 4.29 4.77 1obgA1 GLU 25 HB2 0.05 -0.04 0.00 -0.04 2.09 2.05 1obgA1 GLU 25 HB3 0.05 0.02 0.10 -0.04 1.99 2.13 1obgA1 GLU 25 HG2 0.03 -0.05 -0.36 -0.04 2.34 1.92 1obgA1 GLU 25 HG3 0.03 0.24 0.01 -0.04 2.34 2.58 1obgA1 VAL 26 H 0.03 0.72 0.37 -0.55 8.24 8.81 1obgA1 VAL 26 HA 0.02 0.14 0.76 -0.75 4.13 4.30 1obgA1 VAL 26 HB -0.01 -0.06 -0.04 -0.04 2.12 1.97 1obgA1 VAL 26 HG13 0.01 0.00 -0.07 -0.04 0.97 0.87 1obgA1 VAL 26 HG23 -0.00 -0.02 -0.26 -0.04 0.95 0.63 1obgA1 ASP 27 H 0.01 0.28 0.31 -0.55 8.40 8.45 1obgA1 ASP 27 HA 0.02 0.19 0.25 -0.75 4.63 4.34 1obgA1 ASP 27 HB2 0.01 -0.14 0.25 -0.04 2.71 2.79 1obgA1 ASP 27 HB3 0.01 0.21 0.14 -0.04 2.70 3.03 1obgA1 ALA 28 H 0.01 0.18 0.16 -0.55 8.40 8.21 1obgA1 ALA 28 HA 0.01 0.11 0.34 -0.75 4.34 4.04 1obgA1 ALA 28 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 1obgA1 GLY 29 H 0.01 0.00 -0.26 -0.55 8.43 7.63 1obgA1 GLY 29 HA2 -0.01 0.20 0.71 -0.51 4.01 4.40 1obgA1 GLY 29 HA3 0.01 0.02 0.30 -0.51 4.01 3.82 1obgA1 THR 30 H -0.00 0.46 -0.15 -0.55 8.28 8.05 1obgA1 THR 30 HA -0.09 0.35 1.03 -0.75 4.39 4.92 1obgA1 THR 30 HB -0.02 -0.23 0.10 -0.04 4.32 4.12 1obgA1 THR 30 HG23 -0.13 0.04 -0.11 -0.04 1.22 0.98 1obgA1 LEU 31 H -0.13 0.66 0.37 -0.55 8.37 8.72 1obgA1 LEU 31 HA 0.05 0.19 1.16 -0.75 4.35 5.00 1obgA1 LEU 31 HB2 -0.04 -0.03 -0.02 -0.04 1.64 1.50 1obgA1 LEU 31 HB3 0.25 0.04 0.04 -0.04 1.64 1.93 1obgA1 LEU 31 HG 0.03 -0.09 -0.33 -0.04 1.64 1.22 1obgA1 LEU 31 HD13 0.20 -0.00 -0.11 -0.04 0.93 0.97 1obgA1 LEU 31 HD23 0.09 0.01 -0.07 -0.04 0.89 0.88 1obgA1 LEU 32 H 0.16 0.74 0.33 -0.55 8.37 9.05 1obgA1 LEU 32 HA -0.01 0.30 1.01 -0.75 4.35 4.89 1obgA1 LEU 32 HB2 0.01 0.01 -0.11 -0.04 1.64 1.51 1obgA1 LEU 32 HB3 0.16 -0.07 0.06 -0.04 1.64 1.75 1obgA1 LEU 32 HG 0.08 0.03 -0.36 -0.04 1.64 1.35 1obgA1 LEU 32 HD13 -0.09 0.02 -0.27 -0.04 0.93 0.54 1obgA1 LEU 32 HD23 -0.07 -0.01 -0.18 -0.04 0.89 0.60 1obgA1 PHE 33 H 0.15 0.81 0.30 -0.55 8.34 9.04 1obgA1 PHE 33 HA 0.05 0.15 0.88 -0.75 4.62 4.95 1obgA1 PHE 33 HB2 0.02 0.02 0.20 -0.04 3.15 3.34 1obgA1 PHE 33 HB3 0.06 -0.01 -0.08 -0.04 3.06 2.99 1obgA1 PHE 33 HD2 0.08 -0.02 -0.36 -0.04 7.28 6.93 1obgA1 PHE 33 HE2 0.12 -0.04 -0.11 -0.04 7.38 7.32 1obgA1 PHE 33 HZ 0.11 0.00 -0.08 -0.04 7.32 7.31 1obgA1 VAL 34 H 0.13 0.70 0.34 -0.55 8.24 8.86 1obgA1 VAL 34 HA 0.11 0.29 0.99 -0.75 4.13 4.76 1obgA1 VAL 34 HB 0.17 -0.12 0.18 -0.04 2.12 2.30 1obgA1 VAL 34 HG13 0.10 0.01 -0.19 -0.04 0.97 0.84 1obgA1 VAL 34 HG23 0.19 0.01 -0.22 -0.04 0.95 0.88 1obgA1 ALA 35 H 0.08 0.80 0.30 -0.55 8.40 9.04 1obgA1 ALA 35 HA 0.02 -0.01 0.71 -0.75 4.34 4.31 1obgA1 ALA 35 HB3 0.04 0.02 0.13 -0.04 1.41 1.56 1obgA1 THR 36 H 0.00 0.59 0.36 -0.55 8.28 8.68 1obgA1 THR 36 HA 0.02 0.15 0.71 -0.75 4.39 4.52 1obgA1 THR 36 HB 0.01 0.02 0.10 -0.04 4.32 4.41 1obgA1 THR 36 HG23 0.03 0.01 -0.10 -0.04 1.22 1.13 1obgA1 ASP 37 H -0.00 0.80 0.36 -0.55 8.40 9.01 1obgA1 ASP 37 HA -0.07 0.06 0.76 -0.75 4.63 4.63 1obgA1 ASP 37 HB2 -0.01 0.11 -0.02 -0.04 2.71 2.74 1obgA1 ASP 37 HB3 -0.03 0.04 0.06 -0.04 2.70 2.73 1obgA1 ARG 38 H -0.02 0.09 -0.26 -0.55 8.46 7.73 1obgA1 ARG 38 HA -0.00 0.09 0.53 -0.75 4.34 4.20 1obgA1 ARG 38 HB2 -0.01 0.02 0.11 -0.04 1.90 1.98 1obgA1 ARG 38 HB3 0.00 0.02 0.08 -0.04 1.80 1.87 1obgA1 ARG 38 HG2 0.01 -0.03 0.06 -0.04 1.67 1.66 1obgA1 ARG 38 HG3 0.00 -0.05 0.16 -0.04 1.67 1.74 1obgA1 ARG 38 HD2 0.01 -0.03 0.04 -0.04 3.22 3.19 1obgA1 ARG 38 HD3 0.01 0.05 0.06 -0.04 3.22 3.30 1obgA1 ILE 39 H 0.01 0.31 0.25 -0.55 8.25 8.28 1obgA1 ILE 39 HA 0.00 0.12 0.77 -0.75 4.18 4.32 1obgA1 ILE 39 HB 0.02 0.06 -0.14 -0.04 1.89 1.79 1obgA1 ILE 39 HG12 0.08 0.04 -0.17 -0.04 1.49 1.40 1obgA1 ILE 39 HG13 0.07 -0.04 0.10 -0.04 1.21 1.30 1obgA1 ILE 39 HG23 0.05 -0.00 -0.02 -0.04 0.93 0.92 1obgA1 ILE 39 HD13 0.19 -0.02 -0.06 -0.04 0.88 0.95 1obgA1 SER 40 H 0.02 0.16 0.13 -0.55 8.46 8.22 1obgA1 SER 40 HA 0.04 0.37 1.00 -0.75 4.49 5.15 1obgA1 SER 40 HB2 0.02 0.00 -0.22 -0.04 3.95 3.71 1obgA1 SER 40 HB3 0.01 0.03 -0.24 -0.04 3.93 3.70 1obgA1 ALA 41 H 0.06 0.78 0.23 -0.55 8.40 8.92 1obgA1 ALA 41 HA -0.11 0.03 0.44 -0.75 4.34 3.95 1obgA1 ALA 41 HB3 0.04 0.03 -0.02 -0.04 1.41 1.42 1obgA1 TYR 42 H -0.32 0.17 0.11 -0.55 8.29 7.69 1obgA1 TYR 42 HA 0.03 0.06 0.33 -0.75 4.56 4.22 1obgA1 TYR 42 HB2 0.02 0.06 0.02 -0.04 3.06 3.12 1obgA1 TYR 42 HB3 0.02 0.09 0.15 -0.04 2.98 3.19 1obgA1 TYR 42 HD2 0.03 0.05 -0.11 -0.04 7.15 7.08 1obgA1 TYR 42 HE2 0.03 0.03 0.00 -0.04 6.85 6.87 1obgA1 ASP 43 H 0.03 -0.00 -0.22 -0.55 8.40 7.67 1obgA1 ASP 43 HA 0.03 -0.03 0.19 -0.75 4.63 4.07 1obgA1 ASP 43 HB2 0.06 -0.09 -0.28 -0.04 2.71 2.37 1obgA1 ASP 43 HB3 0.05 0.17 0.03 -0.04 2.70 2.91 1obgA1 VAL 44 H 0.07 0.25 -0.53 -0.55 8.24 7.49 1obgA1 VAL 44 HA 0.04 0.14 0.88 -0.75 4.13 4.43 1obgA1 VAL 44 HB 0.09 0.05 -0.07 -0.04 2.12 2.16 1obgA1 VAL 44 HG13 0.07 0.05 -0.28 -0.04 0.97 0.76 1obgA1 VAL 44 HG23 0.04 0.03 -0.20 -0.04 0.95 0.78 1obgA1 ILE 45 H 0.03 0.15 0.13 -0.55 8.25 8.01 1obgA1 ILE 45 HA 0.04 0.13 0.83 -0.75 4.18 4.42 1obgA1 ILE 45 HB 0.02 -0.05 0.14 -0.04 1.89 1.95 1obgA1 ILE 45 HG12 0.01 0.22 0.02 -0.04 1.49 1.70 1obgA1 ILE 45 HG13 0.02 -0.07 -0.19 -0.04 1.21 0.92 1obgA1 ILE 45 HG23 0.02 0.06 -0.01 -0.04 0.93 0.96 1obgA1 ILE 45 HD13 0.01 -0.06 -0.09 -0.04 0.88 0.70 1obgA1 MET 46 H 0.05 0.55 0.39 -0.55 8.47 8.91 1obgA1 MET 46 HA 0.08 0.07 0.65 -0.75 4.52 4.57 1obgA1 MET 46 HB2 0.05 0.10 0.15 -0.04 2.15 2.41 1obgA1 MET 46 HB3 0.08 -0.12 0.15 -0.04 2.03 2.10 1obgA1 MET 46 HG2 0.09 0.07 -0.04 -0.04 2.63 2.71 1obgA1 MET 46 HG3 0.11 -0.08 -0.06 -0.04 2.56 2.48 1obgA1 MET 46 HE3 0.12 0.03 -0.24 -0.04 2.10 1.97 1obgA1 GLU 47 H 0.07 0.65 0.24 -0.55 8.60 9.01 1obgA1 GLU 47 HA 0.03 0.07 0.35 -0.75 4.29 3.98 1obgA1 GLU 47 HB2 0.05 0.09 -0.40 -0.04 2.09 1.79 1obgA1 GLU 47 HB3 0.03 -0.03 -0.19 -0.04 1.99 1.77 1obgA1 GLU 47 HG2 0.05 -0.26 -0.24 -0.04 2.34 1.85 1obgA1 GLU 47 HG3 0.04 0.06 -0.10 -0.04 2.34 2.30 1obgA1 ASN 48 H 0.03 -0.03 0.04 -0.55 8.53 8.03 1obgA1 ASN 48 HA 0.01 0.23 0.85 -0.75 4.76 5.10 1obgA1 ASN 48 HB2 -0.00 -0.02 0.15 -0.04 2.88 2.97 1obgA1 ASN 48 HB3 0.00 0.02 0.03 -0.04 2.79 2.81 1obgA1 ASN 48 HD21 -0.06 0.37 0.07 -0.04 7.03 7.37 1obgA1 ASN 48 HD22 -0.03 -0.01 0.01 -0.04 7.74 7.68 1obgA1 SER 49 H 0.00 0.12 0.12 -0.55 8.46 8.15 1obgA1 SER 49 HA 0.00 0.24 0.66 -0.75 4.49 4.64 1obgA1 SER 49 HB2 -0.01 0.08 -0.16 -0.04 3.95 3.82 1obgA1 SER 49 HB3 0.00 -0.01 -0.23 -0.04 3.93 3.65 1obgA1 ILE 50 H -0.02 0.68 0.22 -0.55 8.25 8.58 1obgA1 ILE 50 HA 0.00 0.18 0.87 -0.75 4.18 4.47 1obgA1 ILE 50 HB -0.06 -0.01 0.17 -0.04 1.89 1.95 1obgA1 ILE 50 HG12 0.03 0.02 -0.09 -0.04 1.49 1.41 1obgA1 ILE 50 HG13 0.13 -0.02 -0.05 -0.04 1.21 1.23 1obgA1 ILE 50 HG23 0.07 0.01 -0.09 -0.04 0.93 0.88 1obgA1 ILE 50 HD13 0.05 0.03 -0.06 -0.04 0.88 0.85 1obgA1 PRO 51 HA -0.00 -0.06 0.33 -0.51 4.44 4.20 1obgA1 PRO 51 HB2 0.02 0.03 0.08 -0.04 2.28 2.37 1obgA1 PRO 51 HB3 0.02 0.12 0.08 -0.04 2.02 2.19 1obgA1 PRO 51 HG2 0.00 0.04 0.06 -0.04 2.03 2.09 1obgA1 PRO 51 HG3 0.00 0.05 0.03 -0.04 2.03 2.07 1obgA1 PRO 51 HD2 -0.00 0.09 0.14 -0.04 3.68 3.87 1obgA1 PRO 51 HD3 -0.01 0.33 0.12 -0.04 3.65 4.06 1obgA1 GLU 52 H -0.00 0.10 0.25 -0.55 8.60 8.39 1obgA1 GLU 52 HA 0.01 -0.00 0.38 -0.75 4.29 3.92 1obgA1 GLU 52 HB2 -0.01 0.27 -0.03 -0.04 2.09 2.28 1obgA1 GLU 52 HB3 -0.00 -0.05 0.17 -0.04 1.99 2.06 1obgA1 GLU 52 HG2 0.14 0.03 0.04 -0.04 2.34 2.50 1obgA1 GLU 52 HG3 0.10 0.00 -0.17 -0.04 2.34 2.23 1obgA1 LYS 53 H -0.11 0.58 -0.29 -0.55 8.42 8.04 1obgA1 LYS 53 HA -0.32 0.02 0.39 -0.75 4.32 3.66 1obgA1 LYS 53 HB2 -0.27 0.01 0.10 -0.04 1.87 1.67 1obgA1 LYS 53 HB3 -0.19 0.02 0.18 -0.04 1.79 1.76 1obgA1 LYS 53 HG2 -0.39 0.01 -0.23 -0.04 1.46 0.81 1obgA1 LYS 53 HG3 -1.18 -0.08 0.03 -0.04 1.46 0.19 1obgA1 LYS 53 HD2 -0.36 -0.07 -0.05 -0.04 1.69 1.17 1obgA1 LYS 53 HD3 -0.19 0.17 -0.16 -0.04 1.68 1.46 1obgA1 LYS 53 HE2 -0.42 -0.11 -0.03 -0.04 2.99 2.39 1obgA1 LYS 53 HE3 -0.08 -0.10 0.01 -0.04 2.99 2.78 1obgA1 GLY 54 H -0.09 0.03 -0.34 -0.55 8.43 7.49 1obgA1 GLY 54 HA2 -0.07 0.01 0.31 -0.51 4.01 3.76 1obgA1 GLY 54 HA3 -0.03 0.28 -0.01 -0.51 4.01 3.74 1obgA1 ILE 55 H -0.03 0.03 -0.21 -0.55 8.25 7.50 1obgA1 ILE 55 HA 0.05 0.27 0.64 -0.75 4.18 4.38 1obgA1 ILE 55 HB 0.06 0.03 0.16 -0.04 1.89 2.10 1obgA1 ILE 55 HG12 0.09 0.09 -0.16 -0.04 1.49 1.48 1obgA1 ILE 55 HG13 0.06 -0.12 -0.02 -0.04 1.21 1.08 1obgA1 ILE 55 HG23 0.20 0.02 -0.08 -0.04 0.93 1.03 1obgA1 ILE 55 HD13 0.14 -0.00 0.01 -0.04 0.88 0.98 1obgA1 LEU 56 H -0.20 0.59 -0.01 -0.55 8.37 8.20 1obgA1 LEU 56 HA -0.35 0.04 0.44 -0.75 4.35 3.72 1obgA1 LEU 56 HB2 -0.26 0.07 0.13 -0.04 1.64 1.54 1obgA1 LEU 56 HB3 -0.20 0.01 -0.02 -0.04 1.64 1.39 1obgA1 LEU 56 HG -0.79 0.01 0.05 -0.04 1.64 0.87 1obgA1 LEU 56 HD13 -0.49 -0.03 -0.20 -0.04 0.93 0.17 1obgA1 LEU 56 HD23 -1.26 0.00 -0.01 -0.04 0.89 -0.42 1obgA1 LEU 57 H -0.10 0.60 -0.08 -0.55 8.37 8.24 1obgA1 LEU 57 HA 0.06 0.02 0.47 -0.75 4.35 4.15 1obgA1 LEU 57 HB2 -0.07 0.18 0.14 -0.04 1.64 1.85 1obgA1 LEU 57 HB3 0.02 -0.07 -0.02 -0.04 1.64 1.53 1obgA1 LEU 57 HG -0.01 -0.13 0.07 -0.04 1.64 1.54 1obgA1 LEU 57 HD13 -0.09 0.05 0.01 -0.04 0.93 0.86 1obgA1 LEU 57 HD23 -0.14 -0.01 -0.02 -0.04 0.89 0.68 1obgA1 THR 58 H 0.04 0.45 -0.28 -0.55 8.28 7.93 1obgA1 THR 58 HA 0.14 -0.03 0.48 -0.75 4.39 4.23 1obgA1 THR 58 HB 0.08 0.25 0.30 -0.04 4.32 4.91 1obgA1 THR 58 HG23 0.11 -0.07 -0.28 -0.04 1.22 0.95 1obgA1 LYS 59 H 0.09 0.70 0.01 -0.55 8.42 8.66 1obgA1 LYS 59 HA 0.18 -0.01 0.49 -0.75 4.32 4.24 1obgA1 LYS 59 HB2 0.07 0.10 0.19 -0.04 1.87 2.19 1obgA1 LYS 59 HB3 0.38 -0.03 0.03 -0.04 1.79 2.12 1obgA1 LYS 59 HG2 0.16 -0.07 0.07 -0.04 1.46 1.57 1obgA1 LYS 59 HG3 0.11 0.18 0.13 -0.04 1.46 1.83 1obgA1 LYS 59 HD2 0.14 -0.02 -0.07 -0.04 1.69 1.70 1obgA1 LYS 59 HD3 0.17 -0.01 -0.01 -0.04 1.68 1.80 1obgA1 LYS 59 HE2 0.13 -0.01 0.03 -0.04 2.99 3.11 1obgA1 LYS 59 HE3 0.14 -0.01 -0.00 -0.04 2.99 3.08 1obgA1 LEU 60 H 0.19 0.54 -0.15 -0.55 8.37 8.41 1obgA1 LEU 60 HA 0.09 0.06 0.52 -0.75 4.35 4.26 1obgA1 LEU 60 HB2 0.22 0.08 0.14 -0.04 1.64 2.05 1obgA1 LEU 60 HB3 0.20 -0.01 0.14 -0.04 1.64 1.93 1obgA1 LEU 60 HG 0.40 0.07 -0.11 -0.04 1.64 1.96 1obgA1 LEU 60 HD13 -0.22 -0.00 0.04 -0.04 0.93 0.71 1obgA1 LEU 60 HD23 0.30 -0.04 0.00 -0.04 0.89 1.11 1obgA1 SER 61 H 0.20 0.60 -0.12 -0.55 8.46 8.60 1obgA1 SER 61 HA 0.26 0.12 0.53 -0.75 4.49 4.65 1obgA1 SER 61 HB2 0.18 0.00 0.21 -0.04 3.95 4.30 1obgA1 SER 61 HB3 0.25 0.08 0.07 -0.04 3.93 4.29 1obgA1 GLU 62 H 0.23 0.60 -0.16 -0.55 8.60 8.72 1obgA1 GLU 62 HA 0.39 -0.03 0.45 -0.75 4.29 4.35 1obgA1 GLU 62 HB2 0.20 0.13 0.17 -0.04 2.09 2.55 1obgA1 GLU 62 HB3 0.17 -0.05 0.00 -0.04 1.99 2.07 1obgA1 GLU 62 HG2 0.17 -0.07 0.04 -0.04 2.34 2.43 1obgA1 GLU 62 HG3 0.21 0.11 0.05 -0.04 2.34 2.67 1obgA1 PHE 63 H 0.24 0.59 -0.13 -0.55 8.34 8.49 1obgA1 PHE 63 HA -0.01 -0.01 0.50 -0.75 4.62 4.34 1obgA1 PHE 63 HB2 -0.13 -0.01 0.15 -0.04 3.15 3.12 1obgA1 PHE 63 HB3 -0.31 0.22 0.24 -0.04 3.06 3.17 1obgA1 PHE 63 HD2 -0.88 -0.00 -0.04 -0.04 7.28 6.31 1obgA1 PHE 63 HE2 -1.11 -0.01 -0.01 -0.04 7.38 6.22 1obgA1 PHE 63 HZ -0.88 0.02 0.02 -0.04 7.32 6.44 1obgA1 TRP 64 H 0.19 0.51 -0.14 -0.55 7.97 7.98 1obgA1 TRP 64 HA -0.17 0.03 0.35 -0.75 4.62 4.08 1obgA1 TRP 64 HB2 -0.12 0.09 0.10 -0.04 3.23 3.26 1obgA1 TRP 64 HB3 -0.03 -0.09 -0.08 -0.04 3.23 2.99 1obgA1 TRP 64 HD1 0.08 0.05 -0.16 -0.04 7.22 7.14 1obgA1 TRP 64 HE1 0.17 0.11 0.04 -0.04 10.20 10.48 1obgA1 TRP 64 HE3 -0.11 -0.04 -0.01 -0.04 7.59 7.39 1obgA1 TRP 64 HZ2 -0.03 -0.04 -0.01 -0.04 7.44 7.32 1obgA1 TRP 64 HZ3 -0.59 -0.00 0.01 -0.04 7.13 6.51 1obgA1 TRP 64 HH2 0.04 0.03 0.02 -0.04 7.19 7.24 1obgA1 PHE 65 H 0.17 0.57 -0.13 -0.55 8.34 8.39 1obgA1 PHE 65 HA 0.14 0.01 0.38 -0.75 4.62 4.39 1obgA1 PHE 65 HB2 0.11 0.11 0.17 -0.04 3.15 3.51 1obgA1 PHE 65 HB3 0.09 -0.05 -0.03 -0.04 3.06 3.02 1obgA1 PHE 65 HD2 0.13 0.01 -0.08 -0.04 7.28 7.30 1obgA1 PHE 65 HE2 0.13 -0.03 -0.11 -0.04 7.38 7.34 1obgA1 PHE 65 HZ 0.16 0.29 -0.14 -0.04 7.32 7.59 1obgA1 LYS 66 H 0.14 0.58 -0.15 -0.55 8.42 8.44 1obgA1 LYS 66 HA 0.05 -0.01 0.55 -0.75 4.32 4.15 1obgA1 PHE 67 H -0.15 0.70 0.03 -0.55 8.34 8.38 1obgA1 PHE 67 HA -0.26 -0.02 0.44 -0.75 4.62 4.03 1obgA1 PHE 67 HB2 -0.98 0.07 0.12 -0.04 3.15 2.33 1obgA1 PHE 67 HB3 -0.12 0.08 0.15 -0.04 3.06 3.13 1obgA1 PHE 67 HD2 -0.14 0.01 -0.05 -0.04 7.28 7.06 1obgA1 PHE 67 HE2 -0.11 -0.03 -0.10 -0.04 7.38 7.10 1obgA1 PHE 67 HZ -0.00 -0.00 -0.01 -0.04 7.32 7.27 1obgA1 LEU 68 H 0.12 0.45 -0.48 -0.55 8.37 7.92 1obgA1 LEU 68 HA -0.10 0.12 0.81 -0.75 4.35 4.42 1obgA1 LEU 68 HB2 0.15 0.11 0.04 -0.04 1.64 1.90 1obgA1 LEU 68 HB3 0.05 -0.12 0.13 -0.04 1.64 1.66 1obgA1 LEU 68 HG 0.36 0.08 -0.09 -0.04 1.64 1.95 1obgA1 LEU 68 HD13 0.10 -0.03 -0.10 -0.04 0.93 0.86 1obgA1 LEU 68 HD23 0.09 0.00 -0.05 -0.04 0.89 0.89 1obgA1 SER 69 H -0.02 0.52 -0.26 -0.55 8.46 8.15 1obgA1 SER 69 HA 0.03 0.13 0.37 -0.75 4.49 4.27 1obgA1 SER 69 HB2 -0.00 -0.10 0.09 -0.04 3.95 3.90 1obgA1 SER 69 HB3 0.03 0.04 0.19 -0.04 3.93 4.14 1obgA1 ASN 70 H -0.08 0.15 -0.25 -0.55 8.53 7.81 1obgA1 ASN 70 HA -0.04 0.14 0.72 -0.75 4.76 4.82 1obgA1 ASN 70 HB2 -0.09 0.03 0.01 -0.04 2.88 2.79 1obgA1 ASN 70 HB3 -0.06 -0.02 0.09 -0.04 2.79 2.75 1obgA1 ASN 70 HD21 -0.06 -0.02 -0.01 -0.04 7.03 6.91 1obgA1 ASN 70 HD22 -0.09 0.02 0.01 -0.04 7.74 7.64 1obgA1 ASP 71 H -0.05 0.49 -0.28 -0.55 8.40 8.01 1obgA1 ASP 71 HA -0.06 0.11 0.62 -0.75 4.63 4.54 1obgA1 ASP 71 HB2 -0.05 0.12 0.09 -0.04 2.71 2.83 1obgA1 ASP 71 HB3 -0.06 -0.06 0.03 -0.04 2.70 2.57 1obgA1 VAL 72 H -0.02 0.43 -0.00 -0.55 8.24 8.09 1obgA1 VAL 72 HA -0.06 0.02 0.60 -0.75 4.13 3.94 1obgA1 VAL 72 HB -0.08 0.08 -0.27 -0.04 2.12 1.81 1obgA1 VAL 72 HG13 0.03 -0.01 -0.14 -0.04 0.97 0.81 1obgA1 VAL 72 HG23 -0.08 0.04 0.03 -0.04 0.95 0.90 1obgA1 ARG 73 H -0.05 0.14 0.17 -0.55 8.46 8.17 1obgA1 ARG 73 HA -0.01 0.12 0.66 -0.75 4.34 4.35 1obgA1 ARG 73 HB2 -0.06 0.06 0.15 -0.04 1.90 2.00 1obgA1 ARG 73 HB3 -0.04 0.04 -0.04 -0.04 1.80 1.71 1obgA1 ARG 73 HG2 -0.03 0.04 0.08 -0.04 1.67 1.72 1obgA1 ARG 73 HG3 -0.04 0.01 0.04 -0.04 1.67 1.63 1obgA1 ARG 73 HD2 -0.04 -0.01 -0.01 -0.04 3.22 3.12 1obgA1 ARG 73 HD3 -0.06 -0.03 -0.05 -0.04 3.22 3.03 1obgA1 ASN 74 H -0.00 0.18 0.23 -0.55 8.53 8.39 1obgA1 ASN 74 HA 0.02 0.21 1.00 -0.75 4.76 5.23 1obgA1 ASN 74 HB2 -0.35 -0.05 0.16 -0.04 2.88 2.60 1obgA1 ASN 74 HB3 0.14 0.10 -0.04 -0.04 2.79 2.94 1obgA1 ASN 74 HD21 -0.02 -0.00 -0.03 -0.04 7.03 6.94 1obgA1 ASN 74 HD22 0.12 0.16 -0.02 -0.04 7.74 7.96 1obgA1 HIS 75 H 0.06 0.37 0.21 -0.55 8.41 8.49 1obgA1 HIS 75 HA 0.11 0.17 0.53 -0.75 4.63 4.69 1obgA1 HIS 75 HB2 0.07 0.15 0.18 -0.04 3.26 3.63 1obgA1 HIS 75 HB3 0.13 0.00 0.01 -0.04 3.20 3.30 1obgA1 HIS 75 HD2 -0.04 -0.01 -0.01 -0.04 6.97 6.87 1obgA1 HIS 75 HE1 0.09 0.09 -0.12 -0.04 7.75 7.77 1obgA1 LEU 76 H -0.18 0.05 -0.29 -0.55 8.37 7.40 1obgA1 LEU 76 HA -0.37 0.09 0.48 -0.75 4.35 3.79 1obgA1 LEU 76 HB2 -0.19 -0.01 -0.02 -0.04 1.64 1.38 1obgA1 LEU 76 HB3 -0.20 0.12 0.02 -0.04 1.64 1.54 1obgA1 LEU 76 HG -0.69 -0.07 0.00 -0.04 1.64 0.84 1obgA1 LEU 76 HD13 -0.10 0.01 -0.01 -0.04 0.93 0.79 1obgA1 LEU 76 HD23 -0.26 -0.01 -0.05 -0.04 0.89 0.53 1obgA1 VAL 77 H -0.38 0.60 0.34 -0.55 8.24 8.25 1obgA1 VAL 77 HA -0.37 0.05 0.62 -0.75 4.13 3.68 1obgA1 VAL 77 HB -0.40 -0.02 -0.02 -0.04 2.12 1.64 1obgA1 VAL 77 HG13 -0.35 -0.01 -0.28 -0.04 0.97 0.29 1obgA1 VAL 77 HG23 -0.70 -0.02 -0.23 -0.04 0.95 -0.04 1obgA1 ASP 78 H -0.02 0.13 0.07 -0.55 8.40 8.03 1obgA1 ASP 78 HA -0.06 0.08 0.55 -0.75 4.63 4.45 1obgA1 ASP 78 HB2 0.01 0.00 0.10 -0.04 2.71 2.79 1obgA1 ASP 78 HB3 0.01 -0.04 0.13 -0.04 2.70 2.76 1obgA1 ILE 79 H -0.10 0.20 0.11 -0.55 8.25 7.91 1obgA1 ILE 79 HA -0.22 0.02 0.37 -0.75 4.18 3.60 1obgA1 ILE 79 HB -0.06 0.01 0.03 -0.04 1.89 1.83 1obgA1 ILE 79 HG12 -0.26 0.18 -0.11 -0.04 1.49 1.26 1obgA1 ILE 79 HG13 -0.16 -0.03 -0.03 -0.04 1.21 0.95 1obgA1 ILE 79 HG23 0.07 0.02 -0.34 -0.04 0.93 0.64 1obgA1 ILE 79 HD13 -0.56 -0.03 -0.21 -0.04 0.88 0.04 1obgA1 ALA 80 H 0.26 0.07 0.07 -0.55 8.40 8.25 1obgA1 ALA 80 HA 0.06 0.11 0.35 -0.75 4.34 4.10 1obgA1 ALA 80 HB3 0.10 0.00 0.05 -0.04 1.41 1.52 1obgA1 PRO 81 HA 0.03 0.02 0.48 -0.51 4.44 4.46 1obgA1 PRO 81 HB2 0.02 0.01 0.05 -0.04 2.28 2.32 1obgA1 PRO 81 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 1obgA1 PRO 81 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 1obgA1 PRO 81 HG3 0.02 0.06 0.10 -0.04 2.03 2.17 1obgA1 PRO 81 HD2 0.03 0.06 0.19 -0.04 3.68 3.93 1obgA1 PRO 81 HD3 0.03 0.20 0.17 -0.04 3.65 4.01 1obgA1 GLY 82 H 0.04 0.13 0.18 -0.55 8.43 8.23 1obgA1 GLY 82 HA2 0.03 -0.02 0.35 -0.51 4.01 3.86 1obgA1 GLY 82 HA3 0.03 0.07 0.49 -0.51 4.01 4.09 1obgA1 LYS 83 H 0.07 0.48 -0.25 -0.55 8.42 8.17 1obgA1 LYS 83 HA 0.07 0.13 0.85 -0.75 4.32 4.62 1obgA1 LYS 83 HB2 0.17 0.14 -0.03 -0.04 1.87 2.11 1obgA1 LYS 83 HB3 0.16 -0.06 0.07 -0.04 1.79 1.92 1obgA1 LYS 83 HG2 0.02 0.02 -0.09 -0.04 1.46 1.36 1obgA1 LYS 83 HG3 0.04 0.11 -0.30 -0.04 1.46 1.27 1obgA1 LYS 83 HD2 0.02 -0.05 -0.05 -0.04 1.69 1.57 1obgA1 LYS 83 HD3 -0.13 -0.02 -0.04 -0.04 1.68 1.46 1obgA1 LYS 83 HE2 -0.08 -0.02 -0.03 -0.04 2.99 2.83 1obgA1 LYS 83 HE3 -0.13 0.02 -0.01 -0.04 2.99 2.82 1obgA1 THR 84 H 0.14 0.11 0.14 -0.55 8.28 8.13 1obgA1 THR 84 HA 0.09 0.29 0.76 -0.75 4.39 4.78 1obgA1 THR 84 HB 0.18 -0.04 0.17 -0.04 4.32 4.59 1obgA1 THR 84 HG23 0.12 0.06 -0.19 -0.04 1.22 1.16 1obgA1 ILE 85 H -0.02 0.23 0.12 -0.55 8.25 8.03 1obgA1 ILE 85 HA -0.06 0.13 0.35 -0.75 4.18 3.85 1obgA1 ILE 85 HB -0.25 0.03 -0.04 -0.04 1.89 1.59 1obgA1 ILE 85 HG12 -0.26 -0.02 0.07 -0.04 1.49 1.24 1obgA1 ILE 85 HG13 -0.93 -0.01 -0.14 -0.04 1.21 0.08 1obgA1 ILE 85 HG23 -0.16 0.03 0.03 -0.04 0.93 0.79 1obgA1 ILE 85 HD13 -0.40 0.04 -0.13 -0.04 0.88 0.35 1obgA1 PHE 86 H 0.08 0.03 -0.34 -0.55 8.34 7.56 1obgA1 PHE 86 HA 0.04 0.12 0.31 -0.75 4.62 4.33 1obgA1 PHE 86 HB2 0.03 -0.02 -0.02 -0.04 3.15 3.10 1obgA1 PHE 86 HB3 0.02 0.07 -0.04 -0.04 3.06 3.07 1obgA1 PHE 86 HD2 0.02 -0.02 -0.13 -0.04 7.28 7.11 1obgA1 PHE 86 HE2 0.03 0.03 -0.09 -0.04 7.38 7.31 1obgA1 PHE 86 HZ 0.03 0.03 -0.09 -0.04 7.32 7.25 1obgA1 ASP 87 H 0.18 0.29 -0.37 -0.55 8.40 7.95 1obgA1 ASP 87 HA 0.01 0.12 0.56 -0.75 4.63 4.57 1obgA1 ASP 87 HB2 -0.04 0.10 0.06 -0.04 2.71 2.79 1obgA1 ASP 87 HB3 -0.16 0.02 0.12 -0.04 2.70 2.64 1obgA1 TYR 88 H 0.21 0.44 -0.44 -0.55 8.29 7.95 1obgA1 TYR 88 HA -0.02 0.15 0.76 -0.75 4.56 4.70 1obgA1 TYR 88 HB2 -0.07 0.08 0.03 -0.04 3.06 3.05 1obgA1 TYR 88 HB3 -0.06 -0.06 0.08 -0.04 2.98 2.91 1obgA1 TYR 88 HD2 -0.04 0.06 -0.06 -0.04 7.15 7.08 1obgA1 TYR 88 HE2 -0.02 -0.01 -0.10 -0.04 6.85 6.69 1obgA1 LEU 89 H 0.06 0.26 -0.30 -0.55 8.37 7.85 1obgA1 LEU 89 HA 0.01 0.18 0.80 -0.75 4.35 4.59 1obgA1 LEU 89 HB2 0.06 0.02 -0.07 -0.04 1.64 1.61 1obgA1 LEU 89 HB3 -0.00 -0.00 -0.01 -0.04 1.64 1.59 1obgA1 LEU 89 HG -0.06 0.19 -0.24 -0.04 1.64 1.50 1obgA1 LEU 89 HD13 -0.23 -0.04 -0.22 -0.04 0.93 0.39 1obgA1 LEU 89 HD23 -0.05 0.03 -0.17 -0.04 0.89 0.66 1obgA1 PRO 90 HA -0.00 0.04 0.51 -0.51 4.44 4.47 1obgA1 PRO 90 HB2 -0.05 -0.12 0.06 -0.04 2.28 2.13 1obgA1 PRO 90 HB3 -0.03 0.03 0.13 -0.04 2.02 2.11 1obgA1 PRO 90 HG2 -0.04 0.23 0.09 -0.04 2.03 2.27 1obgA1 PRO 90 HG3 -0.02 0.08 0.12 -0.04 2.03 2.17 1obgA1 PRO 90 HD2 -0.03 0.04 0.15 -0.04 3.68 3.80 1obgA1 PRO 90 HD3 -0.01 0.21 0.19 -0.04 3.65 4.00 1obgA1 ALA 91 H 0.00 0.16 0.20 -0.55 8.40 8.21 1obgA1 ALA 91 HA 0.03 0.17 0.35 -0.75 4.34 4.14 1obgA1 ALA 91 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 1obgA1 LYS 92 H -0.01 0.08 -0.28 -0.55 8.42 7.66 1obgA1 LYS 92 HA 0.03 0.05 0.40 -0.75 4.32 4.05 1obgA1 LYS 92 HB2 -0.02 -0.01 0.07 -0.04 1.87 1.87 1obgA1 LYS 92 HB3 -0.10 0.06 -0.04 -0.04 1.79 1.67 1obgA1 LYS 92 HG2 0.00 0.01 -0.03 -0.04 1.46 1.40 1obgA1 LYS 92 HG3 0.07 -0.03 0.09 -0.04 1.46 1.54 1obgA1 LYS 92 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1obgA1 LYS 92 HD3 -0.03 0.04 -0.01 -0.04 1.68 1.65 1obgA1 LYS 92 HE2 0.11 -0.03 -0.00 -0.04 2.99 3.02 1obgA1 LYS 92 HE3 0.04 0.01 -0.00 -0.04 2.99 2.99 1obgA1 LEU 93 H 0.00 0.56 -0.33 -0.55 8.37 8.05 1obgA1 LEU 93 HA 0.04 0.01 0.40 -0.75 4.35 4.05 1obgA1 LEU 93 HB2 0.14 0.16 -0.05 -0.04 1.64 1.84 1obgA1 LEU 93 HB3 0.18 -0.05 -0.04 -0.04 1.64 1.70 1obgA1 LEU 93 HG -0.10 -0.01 -0.05 -0.04 1.64 1.45 1obgA1 LEU 93 HD13 -0.09 -0.00 -0.10 -0.04 0.93 0.70 1obgA1 LEU 93 HD23 -0.31 -0.02 -0.09 -0.04 0.89 0.43 1obgA1 SER 94 H 0.06 0.49 -0.44 -0.55 8.46 8.03 1obgA1 SER 94 HA -0.25 0.06 0.57 -0.75 4.49 4.11 1obgA1 SER 94 HB2 -0.01 0.17 0.07 -0.04 3.95 4.14 1obgA1 SER 94 HB3 -0.11 -0.07 0.06 -0.04 3.93 3.77 1obgA1 GLU 95 H 0.08 0.39 -0.19 -0.55 8.60 8.34 1obgA1 GLU 95 HA -0.01 0.13 0.61 -0.75 4.29 4.27 1obgA1 GLU 95 HB2 0.17 0.01 0.11 -0.04 2.09 2.34 1obgA1 GLU 95 HB3 0.02 -0.05 0.09 -0.04 1.99 2.00 1obgA1 GLU 95 HG2 0.03 0.01 0.06 -0.04 2.34 2.39 1obgA1 GLU 95 HG3 0.07 0.05 0.12 -0.04 2.34 2.54 1obgA1 PRO 96 HA -0.06 0.07 0.31 -0.51 4.44 4.25 1obgA1 PRO 96 HB2 -0.06 0.02 0.04 -0.04 2.28 2.24 1obgA1 PRO 96 HB3 -0.05 0.06 0.09 -0.04 2.02 2.07 1obgA1 PRO 96 HG2 -0.04 0.05 0.10 -0.04 2.03 2.10 1obgA1 PRO 96 HG3 -0.05 0.08 0.13 -0.04 2.03 2.15 1obgA1 PRO 96 HD2 -0.03 0.07 0.22 -0.04 3.68 3.89 1obgA1 PRO 96 HD3 -0.04 0.22 0.29 -0.04 3.65 4.08 1obgA1 LYS 97 H -0.13 0.10 -0.30 -0.55 8.42 7.54 1obgA1 LYS 97 HA -0.14 0.10 0.35 -0.75 4.32 3.87 1obgA1 LYS 97 HB2 -0.29 0.04 0.08 -0.04 1.87 1.66 1obgA1 LYS 97 HB3 -0.19 -0.02 0.06 -0.04 1.79 1.60 1obgA1 LYS 97 HG2 -0.38 -0.05 -0.04 -0.04 1.46 0.94 1obgA1 LYS 97 HG3 -1.38 0.08 -0.25 -0.04 1.46 -0.14 1obgA1 LYS 97 HD2 -0.20 -0.01 -0.02 -0.04 1.69 1.42 1obgA1 LYS 97 HD3 -0.32 0.01 -0.05 -0.04 1.68 1.28 1obgA1 LYS 97 HE2 -0.61 0.04 -0.09 -0.04 2.99 2.29 1obgA1 LYS 97 HE3 -0.23 -0.00 -0.01 -0.04 2.99 2.70 1obgA1 TYR 98 H -0.08 0.42 -0.22 -0.55 8.29 7.86 1obgA1 TYR 98 HA 0.01 0.13 0.80 -0.75 4.56 4.75 1obgA1 TYR 98 HB2 0.02 0.19 0.11 -0.04 3.06 3.33 1obgA1 TYR 98 HB3 0.02 -0.07 0.02 -0.04 2.98 2.92 1obgA1 TYR 98 HD2 -0.00 0.10 0.03 -0.04 7.15 7.24 1obgA1 TYR 98 HE2 0.00 -0.01 -0.07 -0.04 6.85 6.74 1obgA1 LYS 99 H 0.06 0.60 -0.01 -0.55 8.42 8.52 1obgA1 LYS 99 HA 0.13 0.04 0.32 -0.75 4.32 4.07 1obgA1 LYS 99 HB2 -0.16 0.16 -0.22 -0.04 1.87 1.61 1obgA1 LYS 99 HB3 -0.11 -0.05 -0.06 -0.04 1.79 1.53 1obgA1 LYS 99 HG2 -0.27 -0.11 -0.05 -0.04 1.46 0.99 1obgA1 LYS 99 HG3 -1.19 -0.02 0.02 -0.04 1.46 0.23 1obgA1 LYS 99 HD2 -0.33 0.17 -0.00 -0.04 1.69 1.49 1obgA1 LYS 99 HD3 -0.20 -0.02 -0.06 -0.04 1.68 1.36 1obgA1 LYS 99 HE2 -0.21 -0.02 -0.02 -0.04 2.99 2.69 1obgA1 LYS 99 HE3 -0.96 -0.07 -0.02 -0.04 2.99 1.90 1obgA1 THR 100 H -0.00 0.55 -0.18 -0.55 8.28 8.09 1obgA1 THR 100 HA 0.04 0.03 0.41 -0.75 4.39 4.12 1obgA1 THR 100 HB 0.01 -0.01 0.06 -0.04 4.32 4.34 1obgA1 THR 100 HG23 -0.02 0.04 0.06 -0.04 1.22 1.25 1obgA1 GLN 101 H 0.08 0.35 -0.55 -0.55 8.47 7.81 1obgA1 GLN 101 HA 0.06 0.09 0.57 -0.75 4.36 4.33 1obgA1 GLN 101 HB2 0.11 0.20 0.05 -0.04 2.15 2.47 1obgA1 GLN 101 HB3 0.08 -0.14 0.01 -0.04 2.02 1.93 1obgA1 GLN 101 HG2 0.04 -0.04 0.02 -0.04 2.40 2.38 1obgA1 GLN 101 HG3 0.03 0.15 0.04 -0.04 2.39 2.57 1obgA1 GLN 101 HE21 0.11 0.22 0.17 -0.04 6.97 7.44 1obgA1 GLN 101 HE22 -0.02 0.44 0.24 -0.04 7.69 8.31 1obgA1 LEU 102 H 0.16 0.32 -0.29 -0.55 8.37 8.01 1obgA1 LEU 102 HA 0.09 0.14 0.66 -0.75 4.35 4.48 1obgA1 LEU 102 HB2 0.33 0.10 -0.01 -0.04 1.64 2.02 1obgA1 LEU 102 HB3 0.03 -0.11 -0.11 -0.04 1.64 1.41 1obgA1 LEU 102 HG 0.11 0.11 -0.20 -0.04 1.64 1.62 1obgA1 LEU 102 HD13 0.06 -0.01 -0.16 -0.04 0.93 0.78 1obgA1 LEU 102 HD23 -0.02 0.00 -0.22 -0.04 0.89 0.61 1obgA1 GLU 103 H 0.21 0.49 0.12 -0.55 8.60 8.87 1obgA1 GLU 103 HA 0.29 -0.08 0.35 -0.75 4.29 4.10 1obgA1 GLU 103 HB2 0.17 0.14 0.11 -0.04 2.09 2.47 1obgA1 GLU 103 HB3 0.11 0.02 0.05 -0.04 1.99 2.13 1obgA1 GLU 103 HG2 0.13 0.02 -0.08 -0.04 2.34 2.37 1obgA1 GLU 103 HG3 0.30 -0.09 0.07 -0.04 2.34 2.58 1obgA1 ASP 104 H 0.12 0.10 0.23 -0.55 8.40 8.30 1obgA1 ASP 104 HA 0.09 0.01 0.38 -0.75 4.63 4.36 1obgA1 ASP 104 HB2 0.10 0.29 -0.07 -0.04 2.71 2.99 1obgA1 ASP 104 HB3 0.11 -0.02 0.15 -0.04 2.70 2.90 1obgA1 ARG 105 H 0.08 0.38 -0.49 -0.55 8.46 7.87 1obgA1 ARG 105 HA 0.07 0.21 0.94 -0.75 4.34 4.81 1obgA1 ARG 105 HB2 0.05 0.10 0.09 -0.04 1.90 2.10 1obgA1 ARG 105 HB3 0.06 -0.09 -0.28 -0.04 1.80 1.44 1obgA1 ARG 105 HG2 0.08 0.12 -0.47 -0.04 1.67 1.36 1obgA1 ARG 105 HG3 0.07 -0.04 -0.20 -0.04 1.67 1.45 1obgA1 ARG 105 HD2 0.07 0.34 -0.08 -0.04 3.22 3.50 1obgA1 ARG 105 HD3 0.05 0.15 -0.05 -0.04 3.22 3.33 1obgA1 SER 106 H 0.04 0.06 0.05 -0.55 8.46 8.06 1obgA1 SER 106 HA 0.07 0.38 1.13 -0.75 4.49 5.32 1obgA1 SER 106 HB2 -0.07 -0.09 0.05 -0.04 3.95 3.80 1obgA1 SER 106 HB3 -0.04 -0.04 -0.13 -0.04 3.93 3.68 1obgA1 LEU 107 H 0.08 0.73 0.36 -0.55 8.37 8.99 1obgA1 LEU 107 HA -0.06 0.17 1.01 -0.75 4.35 4.71 1obgA1 LEU 107 HB2 -0.01 -0.07 0.08 -0.04 1.64 1.60 1obgA1 LEU 107 HB3 -0.13 0.04 -0.06 -0.04 1.64 1.45 1obgA1 LEU 107 HG 0.11 -0.02 -0.30 -0.04 1.64 1.39 1obgA1 LEU 107 HD13 0.26 -0.00 -0.08 -0.04 0.93 1.06 1obgA1 LEU 107 HD23 0.07 0.05 -0.02 -0.04 0.89 0.95 1obgA1 LEU 108 H -0.18 0.19 0.15 -0.55 8.37 7.98 1obgA1 LEU 108 HA -0.21 0.25 0.90 -0.75 4.35 4.54 1obgA1 LEU 108 HB2 -0.21 -0.04 0.05 -0.04 1.64 1.40 1obgA1 LEU 108 HB3 -0.29 -0.01 0.16 -0.04 1.64 1.46 1obgA1 LEU 108 HG -0.28 0.03 -0.13 -0.04 1.64 1.22 1obgA1 LEU 108 HD13 -0.12 0.04 -0.10 -0.04 0.93 0.71 1obgA1 LEU 108 HD23 -0.33 -0.00 -0.08 -0.04 0.89 0.44 1obgA1 VAL 109 H -0.33 0.72 0.40 -0.55 8.24 8.48 1obgA1 VAL 109 HA -0.49 0.17 1.20 -0.75 4.13 4.26 1obgA1 VAL 109 HB -0.97 0.12 -0.08 -0.04 2.12 1.15 1obgA1 VAL 109 HG13 -0.92 -0.02 -0.47 -0.04 0.97 -0.47 1obgA1 VAL 109 HG23 -0.78 -0.01 -0.21 -0.04 0.95 -0.09 1obgA1 HIS 110 H -0.22 0.82 0.28 -0.55 8.41 8.75 1obgA1 HIS 110 HA -0.16 0.16 0.87 -0.75 4.63 4.75 1obgA1 HIS 110 HB2 -0.05 -0.01 0.11 -0.04 3.26 3.27 1obgA1 HIS 110 HB3 -0.35 0.07 -0.01 -0.04 3.20 2.87 1obgA1 HIS 110 HD2 -0.09 0.03 0.01 -0.04 6.97 6.87 1obgA1 HIS 110 HE1 -0.05 -0.05 0.04 -0.04 7.75 7.64 1obgA1 LYS 111 H -0.07 0.61 0.20 -0.55 8.42 8.61 1obgA1 LYS 111 HA 0.01 -0.01 0.49 -0.75 4.32 4.06 1obgA1 LYS 111 HB2 -0.02 -0.04 -0.20 -0.04 1.87 1.57 1obgA1 LYS 111 HB3 -0.04 -0.00 0.01 -0.04 1.79 1.72 1obgA1 LYS 111 HG2 0.04 0.02 -0.06 -0.04 1.46 1.42 1obgA1 LYS 111 HG3 0.06 -0.05 -0.05 -0.04 1.46 1.37 1obgA1 LYS 111 HD2 0.02 0.03 -0.02 -0.04 1.69 1.68 1obgA1 LYS 111 HD3 0.04 -0.04 -0.05 -0.04 1.68 1.58 1obgA1 LYS 111 HE2 0.03 -0.08 -0.20 -0.04 2.99 2.70 1obgA1 LYS 111 HE3 0.01 0.01 -0.20 -0.04 2.99 2.77 1obgA1 HIS 112 H 0.12 0.18 0.15 -0.55 8.41 8.32 1obgA1 HIS 112 HA 0.04 0.16 0.78 -0.75 4.63 4.87 1obgA1 HIS 112 HB2 0.08 -0.04 -0.11 -0.04 3.26 3.15 1obgA1 HIS 112 HB3 0.05 0.04 -0.08 -0.04 3.20 3.17 1obgA1 HIS 112 HD2 0.12 0.05 -0.22 -0.04 6.97 6.88 1obgA1 HIS 112 HE1 -0.06 -0.06 -0.07 -0.04 7.75 7.51 1obgA1 LYS 113 H 0.16 0.16 0.15 -0.55 8.42 8.34 1obgA1 LYS 113 HA 0.08 0.06 0.68 -0.75 4.32 4.38 1obgA1 LYS 113 HB2 0.07 -0.03 0.18 -0.04 1.87 2.04 1obgA1 LYS 113 HB3 0.07 0.05 0.16 -0.04 1.79 2.02 1obgA1 LYS 113 HG2 0.05 0.02 0.08 -0.04 1.46 1.57 1obgA1 LYS 113 HG3 0.04 -0.03 0.05 -0.04 1.46 1.48 1obgA1 LYS 113 HD2 0.04 -0.03 -0.18 -0.04 1.69 1.49 1obgA1 LYS 113 HD3 0.04 0.08 -0.05 -0.04 1.68 1.70 1obgA1 LYS 113 HE2 0.03 -0.04 0.01 -0.04 2.99 2.96 1obgA1 LYS 113 HE3 0.03 -0.03 -0.03 -0.04 2.99 2.91 1obgA1 LEU 114 H 0.08 0.11 0.19 -0.55 8.37 8.20 1obgA1 LEU 114 HA 0.10 0.09 0.64 -0.75 4.35 4.43 1obgA1 LEU 114 HB2 0.07 -0.04 0.01 -0.04 1.64 1.63 1obgA1 LEU 114 HB3 0.08 0.13 -0.01 -0.04 1.64 1.80 1obgA1 LEU 114 HG 0.09 0.02 0.08 -0.04 1.64 1.79 1obgA1 LEU 114 HD13 0.08 -0.01 -0.04 -0.04 0.93 0.92 1obgA1 LEU 114 HD23 0.13 -0.02 -0.20 -0.04 0.89 0.75 1obgA1 ILE 115 H 0.10 0.75 0.38 -0.55 8.25 8.93 1obgA1 ILE 115 HA 0.07 0.13 0.70 -0.75 4.18 4.32 1obgA1 ILE 115 HB 0.15 -0.01 0.14 -0.04 1.89 2.13 1obgA1 ILE 115 HG12 0.05 0.02 -0.10 -0.04 1.49 1.42 1obgA1 ILE 115 HG13 0.07 -0.04 -0.25 -0.04 1.21 0.94 1obgA1 ILE 115 HG23 0.10 -0.02 -0.16 -0.04 0.93 0.81 1obgA1 ILE 115 HD13 0.05 -0.01 -0.16 -0.04 0.88 0.71 1obgA1 PRO 116 HA 0.05 0.11 0.35 -0.51 4.44 4.44 1obgA1 PRO 116 HB2 0.04 -0.04 0.20 -0.04 2.28 2.45 1obgA1 PRO 116 HB3 0.04 0.04 0.08 -0.04 2.02 2.13 1obgA1 PRO 116 HG2 0.05 0.01 0.02 -0.04 2.03 2.07 1obgA1 PRO 116 HG3 0.04 0.05 0.08 -0.04 2.03 2.16 1obgA1 PRO 116 HD2 0.06 0.06 0.10 -0.04 3.68 3.86 1obgA1 PRO 116 HD3 0.05 0.26 0.25 -0.04 3.65 4.17 1obgA1 LEU 117 H 0.08 0.71 0.03 -0.55 8.37 8.65 1obgA1 LEU 117 HA 0.05 0.13 0.68 -0.75 4.35 4.47 1obgA1 LEU 117 HB2 0.14 -0.04 -0.16 -0.04 1.64 1.54 1obgA1 LEU 117 HB3 0.13 0.05 -0.17 -0.04 1.64 1.60 1obgA1 LEU 117 HG 0.10 -0.03 -0.45 -0.04 1.64 1.22 1obgA1 LEU 117 HD13 0.23 -0.01 -0.15 -0.04 0.93 0.95 1obgA1 LEU 117 HD23 0.06 0.02 -0.06 -0.04 0.89 0.88 1obgA1 GLU 118 H 0.03 0.70 0.10 -0.55 8.60 8.88 1obgA1 GLU 118 HA 0.01 0.18 0.87 -0.75 4.29 4.59 1obgA1 GLU 118 HB2 -0.00 -0.09 0.17 -0.04 2.09 2.13 1obgA1 GLU 118 HB3 -0.01 -0.01 0.01 -0.04 1.99 1.94 1obgA1 GLU 118 HG2 0.01 0.08 -0.13 -0.04 2.34 2.26 1obgA1 GLU 118 HG3 -0.00 -0.05 0.01 -0.04 2.34 2.26 1obgA1 VAL 119 H 0.01 0.62 0.12 -0.55 8.24 8.45 1obgA1 VAL 119 HA 0.28 0.07 0.54 -0.75 4.13 4.27 1obgA1 VAL 119 HB -0.02 0.01 0.11 -0.04 2.12 2.18 1obgA1 VAL 119 HG13 0.40 -0.00 -0.16 -0.04 0.97 1.18 1obgA1 VAL 119 HG23 0.25 0.02 -0.17 -0.04 0.95 1.01 1obgA1 ILE 120 H 0.02 0.28 0.07 -0.55 8.25 8.07 1obgA1 ILE 120 HA -0.12 0.29 0.98 -0.75 4.18 4.58 1obgA1 ILE 120 HB -0.11 0.30 0.14 -0.04 1.89 2.18 1obgA1 ILE 120 HG12 -0.09 -0.01 -0.10 -0.04 1.49 1.25 1obgA1 ILE 120 HG13 -0.06 -0.12 -0.33 -0.04 1.21 0.66 1obgA1 ILE 120 HG23 -0.13 -0.03 -0.17 -0.04 0.93 0.57 1obgA1 ILE 120 HD13 -0.03 -0.01 -0.04 -0.04 0.88 0.76 1obgA1 VAL 121 H -0.22 0.54 0.39 -0.55 8.24 8.40 1obgA1 VAL 121 HA -0.11 0.32 1.01 -0.75 4.13 4.59 1obgA1 VAL 121 HB -0.34 -0.05 0.04 -0.04 2.12 1.72 1obgA1 VAL 121 HG13 -0.25 0.01 -0.26 -0.04 0.97 0.43 1obgA1 VAL 121 HG23 0.19 0.04 -0.34 -0.04 0.95 0.80 1obgA1 ARG 122 H -0.25 0.60 0.31 -0.55 8.46 8.56 1obgA1 ARG 122 HA -0.22 0.13 1.16 -0.75 4.34 4.67 1obgA1 ARG 122 HB2 -0.13 -0.01 0.15 -0.04 1.90 1.86 1obgA1 ARG 122 HB3 0.19 0.12 0.06 -0.04 1.80 2.13 1obgA1 ARG 122 HG2 -0.08 -0.02 -0.13 -0.04 1.67 1.41 1obgA1 ARG 122 HG3 -0.17 0.03 -0.17 -0.04 1.67 1.32 1obgA1 ARG 122 HD2 -0.06 0.02 -0.04 -0.04 3.22 3.10 1obgA1 ARG 122 HD3 0.13 -0.02 0.01 -0.04 3.22 3.30 1obgA1 GLY 123 H 0.00 0.57 0.33 -0.55 8.43 8.79 1obgA1 GLY 123 HA2 0.14 0.10 0.86 -0.51 4.01 4.60 1obgA1 GLY 123 HA3 0.33 0.07 0.34 -0.51 4.01 4.24 1obgA1 TYR 124 H 0.29 0.33 0.19 -0.55 8.29 8.55 1obgA1 TYR 124 HA -0.07 0.19 0.89 -0.75 4.56 4.82 1obgA1 TYR 124 HB2 -0.04 -0.13 -0.06 -0.04 3.06 2.79 1obgA1 TYR 124 HB3 0.26 0.11 -0.31 -0.04 2.98 3.00 1obgA1 TYR 124 HD2 0.13 0.12 -0.18 -0.04 7.15 7.18 1obgA1 TYR 124 HE2 -0.08 0.02 -0.09 -0.04 6.85 6.66 1obgA1 ILE 125 H -0.22 0.78 0.06 -0.55 8.25 8.32 1obgA1 ILE 125 HA 0.06 0.06 0.56 -0.75 4.18 4.11 1obgA1 ILE 125 HB -1.08 0.08 -0.09 -0.04 1.89 0.76 1obgA1 ILE 125 HG12 0.44 -0.13 -0.34 -0.04 1.49 1.42 1obgA1 ILE 125 HG13 0.29 -0.07 -0.23 -0.04 1.21 1.17 1obgA1 ILE 125 HG23 -0.19 0.01 0.01 -0.04 0.93 0.72 1obgA1 ILE 125 HD13 0.00 0.05 -0.20 -0.04 0.88 0.69 1obgA1 THR 126 H 0.24 0.31 0.23 -0.55 8.28 8.51 1obgA1 THR 126 HA 0.15 0.09 0.57 -0.75 4.39 4.45 1obgA1 THR 126 HB 0.46 0.17 -0.40 -0.04 4.32 4.51 1obgA1 THR 126 HG23 0.19 0.03 -0.23 -0.04 1.22 1.17 1obgA1 GLY 127 H 0.21 0.19 0.13 -0.55 8.43 8.41 1obgA1 GLY 127 HA2 0.17 0.11 0.35 -0.51 4.01 4.13 1obgA1 GLY 127 HA3 0.15 0.06 0.33 -0.51 4.01 4.04 1obgA1 SER 128 H 0.12 0.19 0.22 -0.55 8.46 8.44 1obgA1 SER 128 HA 0.11 0.07 0.36 -0.75 4.49 4.28 1obgA1 SER 128 HB2 0.07 0.04 0.08 -0.04 3.95 4.09 1obgA1 SER 128 HB3 0.07 0.03 0.13 -0.04 3.93 4.12 1obgA1 ALA 129 H 0.18 0.22 -0.01 -0.55 8.40 8.24 1obgA1 ALA 129 HA 0.21 0.05 0.53 -0.75 4.34 4.38 1obgA1 ALA 129 HB3 0.27 0.03 0.08 -0.04 1.41 1.75 1obgA1 TRP 130 H 0.38 0.29 -0.57 -0.55 7.97 7.52 1obgA1 TRP 130 HA 0.14 0.10 0.28 -0.75 4.62 4.39 1obgA1 TRP 130 HB2 0.09 -0.05 -0.29 -0.04 3.23 2.94 1obgA1 TRP 130 HB3 0.10 0.10 -0.14 -0.04 3.23 3.24 1obgA1 TRP 130 HD1 0.06 -0.01 -0.14 -0.04 7.22 7.09 1obgA1 TRP 130 HE1 0.04 0.03 -0.09 -0.04 10.20 10.14 1obgA1 TRP 130 HE3 0.02 -0.01 -0.20 -0.04 7.59 7.36 1obgA1 TRP 130 HZ2 0.05 0.03 -0.04 -0.04 7.44 7.44 1obgA1 TRP 130 HZ3 0.05 0.12 -0.49 -0.04 7.13 6.77 1obgA1 TRP 130 HH2 0.10 0.15 -0.05 -0.04 7.19 7.35 1obgA1 LYS 131 H 0.20 0.34 -0.24 -0.55 8.42 8.16 1obgA1 LYS 131 HA -0.13 0.05 0.34 -0.75 4.32 3.82 1obgA1 LYS 131 HB2 0.09 0.02 0.17 -0.04 1.87 2.10 1obgA1 LYS 131 HB3 0.02 0.02 -0.03 -0.04 1.79 1.76 1obgA1 LYS 131 HG2 0.08 -0.03 -0.03 -0.04 1.46 1.44 1obgA1 LYS 131 HG3 0.04 0.02 -0.00 -0.04 1.46 1.48 1obgA1 LYS 131 HD2 0.16 0.02 -0.05 -0.04 1.69 1.77 1obgA1 LYS 131 HD3 0.20 -0.09 -0.10 -0.04 1.68 1.65 1obgA1 LYS 131 HE2 0.17 -0.01 -0.26 -0.04 2.99 2.84 1obgA1 LYS 131 HE3 0.16 -0.02 -0.06 -0.04 2.99 3.03 1obgA1 GLU 132 H 0.06 0.56 -0.04 -0.55 8.60 8.64 1obgA1 GLU 132 HA -0.02 -0.01 0.44 -0.75 4.29 3.94 1obgA1 GLU 132 HB2 0.05 0.01 0.18 -0.04 2.09 2.29 1obgA1 GLU 132 HB3 0.11 0.13 0.19 -0.04 1.99 2.38 1obgA1 GLU 132 HG2 0.02 0.02 -0.05 -0.04 2.34 2.29 1obgA1 GLU 132 HG3 -0.00 -0.03 0.05 -0.04 2.34 2.32 1obgA1 TYR 133 H 0.14 0.43 -0.30 -0.55 8.29 8.01 1obgA1 TYR 133 HA -0.03 -0.04 0.34 -0.75 4.56 4.08 1obgA1 TYR 133 HB2 0.10 0.03 -0.05 -0.04 3.06 3.10 1obgA1 TYR 133 HB3 -0.09 0.04 0.07 -0.04 2.98 2.97 1obgA1 TYR 133 HD2 -0.20 -0.01 -0.26 -0.04 7.15 6.64 1obgA1 TYR 133 HE2 0.07 0.16 -0.13 -0.04 6.85 6.92 1obgA1 VAL 134 H -0.38 0.55 -0.12 -0.55 8.24 7.74 1obgA1 VAL 134 HA -0.56 0.03 0.35 -0.75 4.13 3.19 1obgA1 VAL 134 HB -0.48 0.06 0.14 -0.04 2.12 1.79 1obgA1 VAL 134 HG13 -0.25 -0.01 -0.08 -0.04 0.97 0.58 1obgA1 VAL 134 HG23 -1.31 0.01 0.00 -0.04 0.95 -0.38 1obgA1 LYS 135 H -0.20 0.34 -0.25 -0.55 8.42 7.77 1obgA1 LYS 135 HA -0.13 0.02 0.44 -0.75 4.32 3.90 1obgA1 LYS 135 HB2 -0.09 0.07 0.20 -0.04 1.87 2.01 1obgA1 LYS 135 HB3 -0.08 -0.05 0.01 -0.04 1.79 1.63 1obgA1 LYS 135 HG2 -0.09 -0.04 0.01 -0.04 1.46 1.31 1obgA1 LYS 135 HG3 -0.10 0.20 0.06 -0.04 1.46 1.59 1obgA1 LYS 135 HD2 -0.05 -0.01 -0.01 -0.04 1.69 1.58 1obgA1 LYS 135 HD3 -0.05 -0.03 -0.01 -0.04 1.68 1.55 1obgA1 LYS 135 HE2 -0.04 0.05 -0.16 -0.04 2.99 2.80 1obgA1 LYS 135 HE3 -0.03 -0.04 -0.04 -0.04 2.99 2.84 1obgA1 THR 136 H -0.12 0.56 0.12 -0.55 8.28 8.30 1obgA1 THR 136 HA -0.08 0.17 0.60 -0.75 4.39 4.32 1obgA1 THR 136 HB -0.04 -0.02 0.06 -0.04 4.32 4.28 1obgA1 THR 136 HG23 -0.05 0.02 -0.01 -0.04 1.22 1.14 1obgA1 GLY 137 H -0.25 0.49 0.07 -0.55 8.43 8.20 1obgA1 GLY 137 HA2 -0.50 0.10 0.35 -0.51 4.01 3.44 1obgA1 GLY 137 HA3 -0.14 0.06 0.62 -0.51 4.01 4.04 1obgA1 THR 138 H 0.02 0.08 -0.25 -0.55 8.28 7.58 1obgA1 THR 138 HA 0.13 0.34 0.92 -0.75 4.39 5.03 1obgA1 THR 138 HB 0.05 -0.12 -0.45 -0.04 4.32 3.77 1obgA1 THR 138 HG23 0.02 0.05 -0.41 -0.04 1.22 0.84 1obgA1 VAL 139 H 0.09 0.71 0.07 -0.55 8.24 8.57 1obgA1 VAL 139 HA 0.16 0.07 0.70 -0.75 4.13 4.31 1obgA1 VAL 139 HB 0.03 0.07 0.05 -0.04 2.12 2.23 1obgA1 VAL 139 HG13 0.04 -0.01 -0.10 -0.04 0.97 0.85 1obgA1 VAL 139 HG23 0.29 0.03 -0.19 -0.04 0.95 1.03 1obgA1 HIS 140 H 0.19 0.16 0.01 -0.55 8.41 8.22 1obgA1 HIS 140 HA -0.04 0.04 0.18 -0.75 4.63 4.06 1obgA1 HIS 140 HB2 -0.09 0.15 0.02 -0.04 3.26 3.30 1obgA1 HIS 140 HB3 -0.09 0.08 0.10 -0.04 3.20 3.25 1obgA1 HIS 140 HD2 -0.02 -0.13 -0.06 -0.04 6.97 6.72 1obgA1 HIS 140 HE1 -0.10 0.09 -0.14 -0.04 7.75 7.56 1obgA1 GLY 141 H 0.03 0.07 -0.33 -0.55 8.43 7.65 1obgA1 GLY 141 HA2 0.01 0.02 0.17 -0.51 4.01 3.70 1obgA1 GLY 141 HA3 0.01 0.05 0.34 -0.51 4.01 3.90 1obgA1 LEU 142 H 0.04 0.50 -0.75 -0.55 8.37 7.62 1obgA1 LEU 142 HA 0.02 0.05 0.66 -0.75 4.35 4.33 1obgA1 LEU 142 HB2 -0.01 0.04 0.15 -0.04 1.64 1.78 1obgA1 LEU 142 HB3 -0.01 0.05 0.01 -0.04 1.64 1.66 1obgA1 LEU 142 HG -0.01 0.08 0.09 -0.04 1.64 1.76 1obgA1 LEU 142 HD13 -0.09 0.02 0.07 -0.04 0.93 0.89 1obgA1 LEU 142 HD23 -0.00 -0.03 0.07 -0.04 0.89 0.89 1obgA1 LYS 143 H 0.03 0.11 0.17 -0.55 8.42 8.18 1obgA1 LYS 143 HA 0.07 0.11 0.49 -0.75 4.32 4.24 1obgA1 LYS 143 HB2 0.03 -0.05 0.16 -0.04 1.87 1.97 1obgA1 LYS 143 HB3 0.04 -0.02 0.03 -0.04 1.79 1.81 1obgA1 LYS 143 HG2 0.05 0.16 0.02 -0.04 1.46 1.65 1obgA1 LYS 143 HG3 0.03 -0.01 0.02 -0.04 1.46 1.46 1obgA1 LYS 143 HD2 0.03 -0.04 -0.02 -0.04 1.69 1.62 1obgA1 LYS 143 HD3 0.03 0.01 -0.01 -0.04 1.68 1.66 1obgA1 LYS 143 HE2 0.01 0.01 0.00 -0.04 2.99 2.98 1obgA1 LYS 143 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 1obgA1 GLN 144 H 0.15 0.55 0.35 -0.55 8.47 8.98 1obgA1 GLN 144 HA 0.13 0.13 0.80 -0.75 4.36 4.67 1obgA1 GLN 144 HB2 0.47 0.09 -0.04 -0.04 2.15 2.63 1obgA1 GLN 144 HB3 0.18 0.02 0.01 -0.04 2.02 2.19 1obgA1 GLN 144 HG2 0.21 0.02 -0.15 -0.04 2.40 2.43 1obgA1 GLN 144 HG3 0.27 -0.08 -0.20 -0.04 2.39 2.33 1obgA1 GLN 144 HE21 -0.06 -0.03 -0.15 -0.04 6.97 6.68 1obgA1 GLN 144 HE22 0.04 0.12 -0.23 -0.04 7.69 7.58 1obgA1 PRO 145 HA 0.10 -0.00 0.54 -0.51 4.44 4.57 1obgA1 PRO 145 HB2 0.09 0.15 -0.04 -0.04 2.28 2.45 1obgA1 PRO 145 HB3 0.07 -0.01 0.11 -0.04 2.02 2.16 1obgA1 PRO 145 HG2 0.08 0.02 0.05 -0.04 2.03 2.14 1obgA1 PRO 145 HG3 0.08 0.03 0.09 -0.04 2.03 2.19 1obgA1 PRO 145 HD2 0.14 0.06 0.21 -0.04 3.68 4.05 1obgA1 PRO 145 HD3 0.10 0.15 0.17 -0.04 3.65 4.04 1obgA1 GLN 146 H 0.10 0.06 0.17 -0.55 8.47 8.25 1obgA1 GLN 146 HA 0.15 0.08 0.56 -0.75 4.36 4.39 1obgA1 GLN 146 HB2 0.07 -0.03 0.15 -0.04 2.15 2.29 1obgA1 GLN 146 HB3 0.07 0.02 -0.03 -0.04 2.02 2.03 1obgA1 GLN 146 HG2 0.03 0.04 0.09 -0.04 2.40 2.52 1obgA1 GLN 146 HG3 0.04 0.01 0.08 -0.04 2.39 2.48 1obgA1 GLN 146 HE21 0.01 -0.02 0.01 -0.04 6.97 6.93 1obgA1 GLN 146 HE22 0.01 0.02 0.02 -0.04 7.69 7.70 1obgA1 GLY 147 H 0.19 0.15 0.13 -0.55 8.43 8.36 1obgA1 GLY 147 HA2 0.14 0.01 0.26 -0.51 4.01 3.92 1obgA1 GLY 147 HA3 0.11 0.05 0.17 -0.51 4.01 3.83 1obgA1 LEU 148 H 0.28 0.17 -0.29 -0.55 8.37 7.99 1obgA1 LEU 148 HA 0.05 0.04 0.50 -0.75 4.35 4.18 1obgA1 LEU 148 HB2 -0.38 -0.05 -0.04 -0.04 1.64 1.13 1obgA1 LEU 148 HB3 -0.11 0.02 -0.07 -0.04 1.64 1.44 1obgA1 LEU 148 HG -0.06 0.17 -0.10 -0.04 1.64 1.61 1obgA1 LEU 148 HD13 -0.44 -0.02 -0.08 -0.04 0.93 0.34 1obgA1 LEU 148 HD23 -0.06 0.01 -0.06 -0.04 0.89 0.73 1obgA1 LYS 149 H 0.02 0.11 0.16 -0.55 8.42 8.15 1obgA1 LYS 149 HA 0.21 0.20 0.81 -0.75 4.32 4.78 1obgA1 LYS 149 HB2 -0.07 -0.04 -0.00 -0.04 1.87 1.71 1obgA1 LYS 149 HB3 -0.07 -0.06 0.12 -0.04 1.79 1.74 1obgA1 LYS 149 HG2 0.03 0.07 -0.01 -0.04 1.46 1.51 1obgA1 LYS 149 HG3 0.00 0.00 -0.03 -0.04 1.46 1.40 1obgA1 LYS 149 HD2 0.09 -0.05 -0.00 -0.04 1.69 1.69 1obgA1 LYS 149 HD3 0.15 0.12 -0.35 -0.04 1.68 1.57 1obgA1 LYS 149 HE2 0.04 -0.03 -0.03 -0.04 2.99 2.93 1obgA1 LYS 149 HE3 0.07 -0.05 -0.03 -0.04 2.99 2.94 1obgA1 GLU 150 H -0.45 0.15 0.11 -0.55 8.60 7.86 1obgA1 GLU 150 HA -1.94 0.06 0.28 -0.75 4.29 1.94 1obgA1 GLU 150 HB2 -1.00 0.04 0.01 -0.04 2.09 1.10 1obgA1 GLU 150 HB3 -0.55 -0.03 -0.14 -0.04 1.99 1.23 1obgA1 GLU 150 HG2 -0.69 0.12 -0.15 -0.04 2.34 1.57 1obgA1 GLU 150 HG3 -1.96 -0.05 -0.02 -0.04 2.34 0.27 1obgA1 SER 151 H -0.44 0.45 0.33 -0.55 8.46 8.26 1obgA1 SER 151 HA 0.16 0.08 0.31 -0.75 4.49 4.28 1obgA1 SER 151 HB2 -0.33 0.14 0.17 -0.04 3.95 3.89 1obgA1 SER 151 HB3 -0.32 -0.09 0.10 -0.04 3.93 3.58 1obgA1 GLN 152 H -0.16 0.37 -0.31 -0.55 8.47 7.82 1obgA1 GLN 152 HA 0.13 0.03 0.49 -0.75 4.36 4.25 1obgA1 GLN 152 HB2 -0.09 -0.03 0.05 -0.04 2.15 2.04 1obgA1 GLN 152 HB3 -0.14 -0.02 0.04 -0.04 2.02 1.86 1obgA1 GLN 152 HG2 -0.05 0.29 -0.03 -0.04 2.40 2.57 1obgA1 GLN 152 HG3 0.01 -0.05 0.08 -0.04 2.39 2.38 1obgA1 GLN 152 HE21 0.01 0.02 -0.02 -0.04 6.97 6.93 1obgA1 GLN 152 HE22 -0.01 0.10 -0.01 -0.04 7.69 7.73 1obgA1 GLU 153 H 0.06 0.08 0.15 -0.55 8.60 8.35 1obgA1 GLU 153 HA -0.64 0.12 0.73 -0.75 4.29 3.75 1obgA1 GLU 153 HB2 -0.25 -0.09 0.14 -0.04 2.09 1.85 1obgA1 GLU 153 HB3 -0.14 -0.03 0.04 -0.04 1.99 1.81 1obgA1 GLU 153 HG2 -0.24 0.34 -0.02 -0.04 2.34 2.37 1obgA1 GLU 153 HG3 -0.96 0.02 0.07 -0.04 2.34 1.42 1obgA1 PHE 154 H -0.12 0.42 0.10 -0.55 8.34 8.19 1obgA1 PHE 154 HA -0.05 0.05 0.58 -0.75 4.62 4.45 1obgA1 PHE 154 HB2 -0.07 0.03 -0.13 -0.04 3.15 2.94 1obgA1 PHE 154 HB3 -0.04 0.06 0.02 -0.04 3.06 3.05 1obgA1 PHE 154 HD2 -0.05 0.02 -0.34 -0.04 7.28 6.87 1obgA1 PHE 154 HE2 -0.03 0.01 -0.24 -0.04 7.38 7.08 1obgA1 PHE 154 HZ 0.03 -0.11 -0.15 -0.04 7.32 7.05 1obgA1 PRO 155 HA 0.03 0.05 0.42 -0.51 4.44 4.43 1obgA1 PRO 155 HB2 0.05 -0.01 0.04 -0.04 2.28 2.33 1obgA1 PRO 155 HB3 0.04 -0.00 0.08 -0.04 2.02 2.10 1obgA1 PRO 155 HG2 0.08 0.02 0.09 -0.04 2.03 2.18 1obgA1 PRO 155 HG3 0.06 0.04 0.08 -0.04 2.03 2.17 1obgA1 PRO 155 HD2 0.24 0.09 0.20 -0.04 3.68 4.16 1obgA1 PRO 155 HD3 0.12 0.14 0.19 -0.04 3.65 4.06 1obgA1 GLU 156 H 0.07 0.19 -0.10 -0.55 8.60 8.22 1obgA1 GLU 156 HA 0.04 0.19 0.55 -0.75 4.29 4.32 1obgA1 GLU 156 HB2 0.01 -0.04 -0.06 -0.04 2.09 1.96 1obgA1 GLU 156 HB3 0.03 0.04 0.07 -0.04 1.99 2.08 1obgA1 GLU 156 HG2 0.03 -0.12 -0.43 -0.04 2.34 1.78 1obgA1 GLU 156 HG3 0.02 -0.05 -0.07 -0.04 2.34 2.20 1obgA1 PRO 157 HA 0.00 0.26 0.59 -0.51 4.44 4.78 1obgA1 PRO 157 HB2 0.08 -0.04 -0.04 -0.04 2.28 2.24 1obgA1 PRO 157 HB3 0.03 -0.02 -0.10 -0.04 2.02 1.89 1obgA1 PRO 157 HG2 0.23 0.02 0.04 -0.04 2.03 2.28 1obgA1 PRO 157 HG3 0.26 0.05 0.04 -0.04 2.03 2.34 1obgA1 PRO 157 HD2 0.07 0.07 0.17 -0.04 3.68 3.94 1obgA1 PRO 157 HD3 0.07 0.18 0.16 -0.04 3.65 4.02 1obgA1 ILE 158 H -0.24 0.46 0.36 -0.55 8.25 8.28 1obgA1 ILE 158 HA -0.10 0.20 1.04 -0.75 4.18 4.57 1obgA1 ILE 158 HB -0.26 0.03 -0.02 -0.04 1.89 1.60 1obgA1 ILE 158 HG12 -0.97 0.11 0.11 -0.04 1.49 0.70 1obgA1 ILE 158 HG13 -0.44 -0.13 -0.01 -0.04 1.21 0.59 1obgA1 ILE 158 HG23 -0.34 0.06 -0.10 -0.04 0.93 0.51 1obgA1 ILE 158 HD13 -0.77 -0.00 -0.08 -0.04 0.88 -0.01 1obgA1 PHE 159 H 0.08 0.18 0.17 -0.55 8.34 8.21 1obgA1 PHE 159 HA -0.11 0.17 0.72 -0.75 4.62 4.65 1obgA1 PHE 159 HB2 -0.03 0.03 0.08 -0.04 3.15 3.19 1obgA1 PHE 159 HB3 -0.06 -0.03 0.24 -0.04 3.06 3.17 1obgA1 PHE 159 HD2 -0.01 0.04 -0.01 -0.04 7.28 7.26 1obgA1 PHE 159 HE2 0.03 -0.04 -0.05 -0.04 7.38 7.28 1obgA1 PHE 159 HZ 0.04 -0.02 -0.08 -0.04 7.32 7.22 1obgA1 THR 160 H -0.23 0.69 0.21 -0.55 8.28 8.40 1obgA1 THR 160 HA -0.58 0.21 0.96 -0.75 4.39 4.22 1obgA1 THR 160 HB -1.68 -0.03 0.05 -0.04 4.32 2.62 1obgA1 THR 160 HG23 -0.39 0.01 -0.29 -0.04 1.22 0.51 1obgA1 PRO 161 HA -0.15 0.16 0.61 -0.51 4.44 4.56 1obgA1 PRO 161 HB2 -0.10 0.03 -0.08 -0.04 2.28 2.10 1obgA1 PRO 161 HB3 -0.26 -0.01 0.04 -0.04 2.02 1.74 1obgA1 PRO 161 HG2 -0.23 0.04 -0.26 -0.04 2.03 1.53 1obgA1 PRO 161 HG3 -0.60 -0.03 -0.12 -0.04 2.03 1.23 1obgA1 PRO 161 HD2 -0.52 0.18 0.11 -0.04 3.68 3.41 1obgA1 PRO 161 HD3 -1.85 0.07 -0.27 -0.04 3.65 1.56 1obgA1 SER 162 H -0.01 0.44 0.42 -0.55 8.46 8.76 1obgA1 SER 162 HA 0.00 0.13 0.71 -0.75 4.49 4.58 1obgA1 SER 162 HB2 -0.02 -0.02 -0.23 -0.04 3.95 3.64 1obgA1 SER 162 HB3 0.03 -0.01 -0.03 -0.04 3.93 3.89 1obgA1 THR 163 H -0.02 0.52 0.22 -0.55 8.28 8.45 1obgA1 THR 163 HA 0.02 0.17 0.54 -0.75 4.39 4.37 1obgA1 THR 163 HB 0.01 0.04 0.01 -0.04 4.32 4.34 1obgA1 THR 163 HG23 -0.00 0.05 0.03 -0.04 1.22 1.26 1obgA1 LYS 164 H 0.03 0.32 -0.06 -0.55 8.42 8.15 1obgA1 LYS 164 HA 0.02 0.12 0.72 -0.75 4.32 4.43 1obgA1 LYS 164 HB2 0.03 -0.02 -0.43 -0.04 1.87 1.41 1obgA1 LYS 164 HB3 0.04 0.00 -0.06 -0.04 1.79 1.73 1obgA1 LYS 164 HG2 0.03 0.01 -0.20 -0.04 1.46 1.26 1obgA1 LYS 164 HG3 0.03 -0.01 -0.11 -0.04 1.46 1.32 1obgA1 LYS 164 HD2 0.03 0.02 -0.09 -0.04 1.69 1.61 1obgA1 LYS 164 HD3 0.05 0.05 -0.07 -0.04 1.68 1.66 1obgA1 LYS 164 HE2 0.05 -0.00 -0.06 -0.04 2.99 2.94 1obgA1 LYS 164 HE3 0.05 -0.02 -0.09 -0.04 2.99 2.89 1obgA1 ALA 165 H 0.03 0.11 -0.13 -0.55 8.40 7.86 1obgA1 ALA 165 HA 0.03 0.00 0.11 -0.75 4.34 3.72 1obgA1 ALA 165 HB3 0.05 0.02 -0.25 -0.04 1.41 1.19 1obgA1 GLU 166 H 0.02 0.08 0.12 -0.55 8.60 8.28 1obgA1 GLU 166 HA 0.02 0.05 0.61 -0.75 4.29 4.22 1obgA1 GLU 166 HB2 0.02 -0.02 0.10 -0.04 2.09 2.14 1obgA1 GLU 166 HB3 0.01 0.07 0.00 -0.04 1.99 2.04 1obgA1 GLU 166 HG2 0.02 -0.02 0.07 -0.04 2.34 2.37 1obgA1 GLU 166 HG3 0.02 0.04 0.05 -0.04 2.34 2.41 1obgA1 GLN 167 H 0.01 0.07 0.13 -0.55 8.47 8.13 1obgA1 GLN 167 HA 0.01 -0.01 0.31 -0.75 4.36 3.91 1obgA1 GLN 167 HB2 0.00 -0.02 0.15 -0.04 2.15 2.25 1obgA1 GLN 167 HB3 -0.00 0.04 -0.03 -0.04 2.02 1.98 1obgA1 GLN 167 HG2 -0.00 0.02 0.04 -0.04 2.40 2.41 1obgA1 GLN 167 HG3 -0.01 -0.01 0.07 -0.04 2.39 2.39 1obgA1 GLN 167 HE21 -0.00 -0.00 -0.00 -0.04 6.97 6.92 1obgA1 GLN 167 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.65 1obgA1 GLY 168 H -0.00 0.07 0.17 -0.55 8.43 8.12 1obgA1 GLY 168 HA2 -0.01 -0.03 0.32 -0.51 4.01 3.78 1obgA1 GLY 168 HA3 0.00 0.20 0.82 -0.51 4.01 4.52 1obgA1 GLU 169 H 0.01 0.25 0.05 -0.55 8.60 8.37 1obgA1 GLU 169 HA 0.02 0.07 0.61 -0.75 4.29 4.24 1obgA1 GLU 169 HB2 0.03 -0.00 -0.15 -0.04 2.09 1.92 1obgA1 GLU 169 HB3 0.03 -0.04 0.07 -0.04 1.99 2.01 1obgA1 GLU 169 HG2 0.01 -0.06 -1.59 -0.04 2.34 0.66 1obgA1 GLU 169 HG3 0.02 -0.01 -0.26 -0.04 2.34 2.04 1obgA1 HIS 170 H 0.12 0.14 0.11 -0.55 8.41 8.23 1obgA1 HIS 170 HA 0.00 0.16 0.74 -0.75 4.63 4.78 1obgA1 HIS 170 HB2 0.00 -0.01 0.04 -0.04 3.26 3.26 1obgA1 HIS 170 HB3 -0.00 0.04 -0.07 -0.04 3.20 3.13 1obgA1 HIS 170 HD2 0.01 0.01 -0.02 -0.04 6.97 6.92 1obgA1 HIS 170 HE1 0.00 -0.00 0.02 -0.04 7.75 7.73 1obgA1 ASP 171 H -0.01 0.12 0.13 -0.55 8.40 8.09 1obgA1 ASP 171 HA -0.01 -0.01 0.33 -0.75 4.63 4.19 1obgA1 ASP 171 HB2 -0.15 -0.05 0.15 -0.04 2.71 2.62 1obgA1 ASP 171 HB3 -0.05 0.11 -0.02 -0.04 2.70 2.70 1obgA1 GLU 172 H -0.03 0.11 0.19 -0.55 8.60 8.33 1obgA1 GLU 172 HA -0.08 0.12 0.77 -0.75 4.29 4.34 1obgA1 GLU 172 HB2 -0.03 -0.02 0.14 -0.04 2.09 2.15 1obgA1 GLU 172 HB3 -0.05 0.05 -0.13 -0.04 1.99 1.82 1obgA1 GLU 172 HG2 -0.04 0.00 0.02 -0.04 2.34 2.29 1obgA1 GLU 172 HG3 -0.02 0.01 0.01 -0.04 2.34 2.29 1obgA1 ASN 173 H -0.13 0.13 0.18 -0.55 8.53 8.16 1obgA1 ASN 173 HA -0.10 0.16 0.77 -0.75 4.76 4.84 1obgA1 ASN 173 HB2 -0.34 -0.06 0.16 -0.04 2.88 2.60 1obgA1 ASN 173 HB3 -1.18 0.06 0.04 -0.04 2.79 1.67 1obgA1 ASN 173 HD21 -0.05 -0.02 0.02 -0.04 7.03 6.94 1obgA1 ASN 173 HD22 -0.15 -0.02 0.05 -0.04 7.74 7.58 1obgA1 ILE 174 H -0.01 0.64 0.32 -0.55 8.25 8.64 1obgA1 ILE 174 HA -0.07 0.13 0.88 -0.75 4.18 4.36 1obgA1 ILE 174 HB -0.02 -0.10 0.04 -0.04 1.89 1.76 1obgA1 ILE 174 HG12 -0.02 -0.04 -0.25 -0.04 1.49 1.14 1obgA1 ILE 174 HG13 -0.04 0.09 -0.31 -0.04 1.21 0.92 1obgA1 ILE 174 HG23 -0.03 0.01 -0.26 -0.04 0.93 0.61 1obgA1 ILE 174 HD13 -0.00 -0.02 -0.27 -0.04 0.88 0.56 1obgA1 SER 175 H -0.02 0.02 0.16 -0.55 8.46 8.08 1obgA1 SER 175 HA 0.01 0.36 0.77 -0.75 4.49 4.88 1obgA1 SER 175 HB2 0.00 0.09 0.19 -0.04 3.95 4.18 1obgA1 SER 175 HB3 -0.00 0.10 0.08 -0.04 3.93 4.07 1obgA1 PRO 176 HA 0.00 0.08 0.54 -0.51 4.44 4.55 1obgA1 PRO 176 HB2 0.05 -0.00 0.06 -0.04 2.28 2.36 1obgA1 PRO 176 HB3 0.18 0.05 0.11 -0.04 2.02 2.31 1obgA1 PRO 176 HG2 0.01 0.06 0.17 -0.04 2.03 2.23 1obgA1 PRO 176 HG3 -0.12 0.20 0.19 -0.04 2.03 2.26 1obgA1 PRO 176 HD2 -0.02 0.09 0.30 -0.04 3.68 4.01 1obgA1 PRO 176 HD3 -0.09 0.29 0.35 -0.04 3.65 4.16 1obgA1 ALA 177 H 0.01 0.16 -0.20 -0.55 8.40 7.83 1obgA1 ALA 177 HA 0.03 0.10 0.41 -0.75 4.34 4.13 1obgA1 ALA 177 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 1obgA1 GLN 178 H 0.00 0.08 -0.16 -0.55 8.47 7.85 1obgA1 GLN 178 HA 0.01 0.08 0.56 -0.75 4.36 4.25 1obgA1 GLN 178 HB2 -0.01 0.06 0.13 -0.04 2.15 2.30 1obgA1 GLN 178 HB3 -0.00 0.05 0.01 -0.04 2.02 2.03 1obgA1 GLN 178 HG2 -0.00 0.05 0.03 -0.04 2.40 2.44 1obgA1 GLN 178 HG3 -0.00 -0.07 0.05 -0.04 2.39 2.32 1obgA1 GLN 178 HE21 -0.02 0.05 0.01 -0.04 6.97 6.97 1obgA1 GLN 178 HE22 -0.01 0.02 0.01 -0.04 7.69 7.66 1obgA1 ALA 179 H 0.02 0.42 -0.27 -0.55 8.40 8.03 1obgA1 ALA 179 HA 0.04 0.05 0.36 -0.75 4.34 4.04 1obgA1 ALA 179 HB3 0.10 0.05 0.01 -0.04 1.41 1.53 1obgA1 ALA 180 H 0.06 0.47 -0.25 -0.55 8.40 8.13 1obgA1 ALA 180 HA 0.05 0.09 0.24 -0.75 4.34 3.96 1obgA1 ALA 180 HB3 0.04 0.03 0.05 -0.04 1.41 1.48 1obgA1 GLU 181 H 0.02 0.41 -0.21 -0.55 8.60 8.27 1obgA1 GLU 181 HA 0.02 -0.00 0.47 -0.75 4.29 4.02 1obgA1 GLU 181 HB2 0.01 0.08 0.17 -0.04 2.09 2.31 1obgA1 GLU 181 HB3 0.01 -0.00 -0.00 -0.04 1.99 1.95 1obgA1 GLU 181 HG2 0.01 -0.02 0.03 -0.04 2.34 2.32 1obgA1 GLU 181 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 1obgA1 LEU 182 H 0.03 0.41 -0.29 -0.55 8.37 7.97 1obgA1 LEU 182 HA 0.02 0.02 0.41 -0.75 4.35 4.04 1obgA1 LEU 182 HB2 0.02 -0.04 0.07 -0.04 1.64 1.65 1obgA1 LEU 182 HB3 0.04 0.05 0.20 -0.04 1.64 1.88 1obgA1 LEU 182 HG 0.04 0.02 -0.06 -0.04 1.64 1.59 1obgA1 LEU 182 HD13 0.03 0.01 -0.06 -0.04 0.93 0.87 1obgA1 LEU 182 HD23 0.02 -0.03 -0.02 -0.04 0.89 0.81 1obgA1 VAL 183 H 0.04 0.65 0.02 -0.55 8.24 8.40 1obgA1 VAL 183 HA 0.03 0.27 1.04 -0.75 4.13 4.72 1obgA1 VAL 183 HB 0.04 -0.06 0.06 -0.04 2.12 2.12 1obgA1 VAL 183 HG13 0.06 -0.01 -0.18 -0.04 0.97 0.80 1obgA1 VAL 183 HG23 0.06 0.06 -0.18 -0.04 0.95 0.85 1obgA1 GLY 184 H 0.03 0.45 -0.19 -0.55 8.43 8.17 1obgA1 GLY 184 HA2 0.01 0.02 0.41 -0.51 4.01 3.95 1obgA1 GLY 184 HA3 0.01 0.12 0.87 -0.51 4.01 4.51 1obgA1 GLU 185 H 0.01 0.18 0.16 -0.55 8.60 8.40 1obgA1 GLU 185 HA 0.02 0.06 0.41 -0.75 4.29 4.02 1obgA1 GLU 185 HB2 0.01 0.06 0.12 -0.04 2.09 2.24 1obgA1 GLU 185 HB3 0.00 -0.03 0.16 -0.04 1.99 2.08 1obgA1 GLU 185 HG2 0.00 0.03 -0.01 -0.04 2.34 2.32 1obgA1 GLU 185 HG3 0.00 -0.00 -0.20 -0.04 2.34 2.10 1obgA1 ASP 186 H -0.00 0.12 -0.04 -0.55 8.40 7.93 1obgA1 ASP 186 HA -0.02 0.09 0.35 -0.75 4.63 4.30 1obgA1 ASP 186 HB2 -0.01 0.01 0.10 -0.04 2.71 2.77 1obgA1 ASP 186 HB3 -0.01 0.01 0.07 -0.04 2.70 2.73 1obgA1 LEU 187 H -0.01 0.11 -0.25 -0.55 8.37 7.67 1obgA1 LEU 187 HA -0.04 0.08 0.44 -0.75 4.35 4.07 1obgA1 LEU 187 HB2 -0.01 -0.01 0.05 -0.04 1.64 1.63 1obgA1 LEU 187 HB3 0.00 0.19 -0.08 -0.04 1.64 1.72 1obgA1 LEU 187 HG -0.00 -0.05 -0.22 -0.04 1.64 1.32 1obgA1 LEU 187 HD13 -0.05 -0.01 -0.00 -0.04 0.93 0.83 1obgA1 LEU 187 HD23 0.01 0.02 -0.04 -0.04 0.89 0.84 1obgA1 SER 188 H 0.01 0.54 -0.33 -0.55 8.46 8.13 1obgA1 SER 188 HA 0.03 0.03 0.22 -0.75 4.49 4.01 1obgA1 SER 188 HB2 0.14 -0.07 -0.10 -0.04 3.95 3.87 1obgA1 SER 188 HB3 0.07 0.11 -0.15 -0.04 3.93 3.92 1obgA1 ARG 189 H -0.02 0.43 -0.22 -0.55 8.46 8.10 1obgA1 ARG 189 HA -0.05 0.03 0.53 -0.75 4.34 4.10 1obgA1 ARG 189 HB2 -0.03 0.13 0.17 -0.04 1.90 2.13 1obgA1 ARG 189 HB3 -0.04 -0.02 -0.02 -0.04 1.80 1.68 1obgA1 ARG 189 HG2 -0.01 -0.03 0.04 -0.04 1.67 1.63 1obgA1 ARG 189 HG3 0.00 0.03 0.05 -0.04 1.67 1.71 1obgA1 ARG 189 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.12 1obgA1 ARG 189 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.16 1obgA1 ARG 190 H -0.07 0.50 -0.09 -0.55 8.46 8.25 1obgA1 ARG 190 HA -0.11 0.03 0.49 -0.75 4.34 4.00 1obgA1 ARG 190 HB2 -0.10 0.12 0.15 -0.04 1.90 2.03 1obgA1 ARG 190 HB3 -0.13 -0.02 0.04 -0.04 1.80 1.64 1obgA1 ARG 190 HG2 -0.08 -0.03 0.05 -0.04 1.67 1.57 1obgA1 ARG 190 HG3 -0.06 0.09 0.09 -0.04 1.67 1.75 1obgA1 ARG 190 HD2 -0.05 -0.05 -0.03 -0.04 3.22 3.05 1obgA1 ARG 190 HD3 -0.06 -0.02 -0.05 -0.04 3.22 3.05 1obgA1 VAL 191 H -0.13 0.50 -0.25 -0.55 8.24 7.82 1obgA1 VAL 191 HA -0.30 0.03 0.43 -0.75 4.13 3.53 1obgA1 VAL 191 HB -0.10 0.11 0.10 -0.04 2.12 2.19 1obgA1 VAL 191 HG13 0.06 -0.02 -0.20 -0.04 0.97 0.77 1obgA1 VAL 191 HG23 -0.05 0.03 -0.04 -0.04 0.95 0.84 1obgA1 ALA 192 H -0.32 0.50 -0.17 -0.55 8.40 7.86 1obgA1 ALA 192 HA -0.90 -0.02 0.34 -0.75 4.34 3.01 1obgA1 ALA 192 HB3 -0.36 0.03 0.13 -0.04 1.41 1.16 1obgA1 GLU 193 H -0.17 0.61 -0.14 -0.55 8.60 8.36 1obgA1 GLU 193 HA -0.08 -0.00 0.32 -0.75 4.29 3.78 1obgA1 GLU 193 HB2 -0.08 -0.01 0.11 -0.04 2.09 2.07 1obgA1 GLU 193 HB3 -0.11 0.09 0.18 -0.04 1.99 2.10 1obgA1 GLU 193 HG2 -0.08 0.02 -0.29 -0.04 2.34 1.94 1obgA1 GLU 193 HG3 -0.06 -0.04 0.02 -0.04 2.34 2.23 1obgA1 LEU 194 H -0.19 0.50 -0.27 -0.55 8.37 7.87 1obgA1 LEU 194 HA -0.13 0.04 0.35 -0.75 4.35 3.86 1obgA1 LEU 194 HB2 -0.24 0.01 0.11 -0.04 1.64 1.47 1obgA1 LEU 194 HB3 -0.39 0.08 0.17 -0.04 1.64 1.46 1obgA1 LEU 194 HG -0.33 -0.05 -0.28 -0.04 1.64 0.95 1obgA1 LEU 194 HD13 -0.17 -0.01 0.04 -0.04 0.93 0.75 1obgA1 LEU 194 HD23 -0.65 -0.01 -0.05 -0.04 0.89 0.13 1obgA1 ALA 195 H -0.10 0.70 -0.07 -0.55 8.40 8.38 1obgA1 ALA 195 HA 0.05 0.00 0.37 -0.75 4.34 4.01 1obgA1 ALA 195 HB3 0.25 -0.00 -0.01 -0.04 1.41 1.61 1obgA1 VAL 196 H -0.01 0.65 -0.17 -0.55 8.24 8.16 1obgA1 VAL 196 HA 0.16 -0.03 0.45 -0.75 4.13 3.96 1obgA1 VAL 196 HB 0.00 0.13 0.10 -0.04 2.12 2.31 1obgA1 VAL 196 HG13 0.06 -0.01 -0.10 -0.04 0.97 0.88 1obgA1 VAL 196 HG23 0.02 -0.01 -0.09 -0.04 0.95 0.84 1obgA1 LYS 197 H 0.00 0.57 -0.13 -0.55 8.42 8.30 1obgA1 LYS 197 HA 0.03 -0.02 0.43 -0.75 4.32 4.00 1obgA1 LYS 197 HB2 -0.03 -0.01 0.13 -0.04 1.87 1.93 1obgA1 LYS 197 HB3 -0.05 0.15 0.22 -0.04 1.79 2.08 1obgA1 LYS 197 HG2 -0.03 0.01 -0.27 -0.04 1.46 1.13 1obgA1 LYS 197 HG3 -0.02 -0.07 0.02 -0.04 1.46 1.35 1obgA1 LYS 197 HD2 -0.05 -0.04 0.01 -0.04 1.69 1.58 1obgA1 LYS 197 HD3 -0.06 0.06 0.02 -0.04 1.68 1.66 1obgA1 LYS 197 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.86 1obgA1 LYS 197 HE3 -0.04 -0.04 0.00 -0.04 2.99 2.87 1obgA1 LEU 198 H 0.00 0.60 -0.13 -0.55 8.37 8.30 1obgA1 LEU 198 HA 0.02 0.04 0.34 -0.75 4.35 4.00 1obgA1 LEU 198 HB2 -0.31 0.03 0.09 -0.04 1.64 1.41 1obgA1 LEU 198 HB3 -0.12 -0.06 -0.03 -0.04 1.64 1.39 1obgA1 LEU 198 HG -0.15 0.27 0.03 -0.04 1.64 1.75 1obgA1 LEU 198 HD13 -0.31 -0.03 -0.09 -0.04 0.93 0.46 1obgA1 LEU 198 HD23 -0.06 -0.00 -0.09 -0.04 0.89 0.70 1obgA1 TYR 199 H 0.35 0.57 -0.15 -0.55 8.29 8.51 1obgA1 TYR 199 HA 0.16 -0.02 0.32 -0.75 4.56 4.26 1obgA1 TYR 199 HB2 0.22 -0.03 0.04 -0.04 3.06 3.25 1obgA1 TYR 199 HB3 0.14 0.12 0.12 -0.04 2.98 3.32 1obgA1 TYR 199 HD2 -0.05 0.02 -0.14 -0.04 7.15 6.93 1obgA1 TYR 199 HE2 -0.04 -0.00 -0.19 -0.04 6.85 6.58 1obgA1 SER 200 H 0.15 0.63 -0.17 -0.55 8.46 8.51 1obgA1 SER 200 HA -0.15 -0.02 0.34 -0.75 4.49 3.90 1obgA1 SER 200 HB2 0.11 0.00 0.14 -0.04 3.95 4.16 1obgA1 SER 200 HB3 0.04 0.06 0.13 -0.04 3.93 4.12 1obgA1 LYS 201 H 0.04 0.50 -0.11 -0.55 8.42 8.29 1obgA1 LYS 201 HA 0.09 -0.01 0.45 -0.75 4.32 4.09 1obgA1 LYS 201 HB2 0.04 0.05 0.15 -0.04 1.87 2.07 1obgA1 LYS 201 HB3 0.10 0.11 0.15 -0.04 1.79 2.12 1obgA1 LYS 201 HG2 0.35 -0.01 -0.18 -0.04 1.46 1.58 1obgA1 LYS 201 HG3 0.08 -0.06 0.05 -0.04 1.46 1.50 1obgA1 LYS 201 HD2 -0.08 -0.03 0.01 -0.04 1.69 1.55 1obgA1 LYS 201 HD3 -0.05 0.01 -0.01 -0.04 1.68 1.58 1obgA1 LYS 201 HE2 -0.96 0.10 -0.02 -0.04 2.99 2.06 1obgA1 LYS 201 HE3 -0.42 -0.05 0.01 -0.04 2.99 2.48 1obgA1 CYS 202 H 0.02 0.54 -0.17 -0.55 8.50 8.34 1obgA1 CYS 202 HA 0.28 0.04 0.42 -0.75 4.58 4.57 1obgA1 CYS 202 HB2 -0.28 0.06 0.10 -0.04 2.97 2.81 1obgA1 CYS 202 HB3 -0.77 -0.07 0.01 -0.04 2.97 2.11 1obgA1 LYS 203 H -0.33 0.78 -0.02 -0.55 8.42 8.28 1obgA1 LYS 203 HA -0.25 -0.07 0.47 -0.75 4.32 3.71 1obgA1 LYS 203 HB2 -1.15 0.03 0.10 -0.04 1.87 0.81 1obgA1 LYS 203 HB3 -0.43 0.08 0.17 -0.04 1.79 1.57 1obgA1 LYS 203 HG2 -0.11 -0.15 0.09 -0.04 1.46 1.25 1obgA1 LYS 203 HG3 -0.06 0.03 0.02 -0.04 1.46 1.40 1obgA1 LYS 203 HD2 -0.06 0.08 -0.37 -0.04 1.69 1.30 1obgA1 LYS 203 HD3 0.08 -0.06 -0.10 -0.04 1.68 1.56 1obgA1 LYS 203 HE2 0.08 -0.01 -0.02 -0.04 2.99 3.00 1obgA1 LYS 203 HE3 -0.05 -0.00 -0.01 -0.04 2.99 2.88 1obgA1 ASP 204 H -0.04 0.66 -0.08 -0.55 8.40 8.39 1obgA1 ASP 204 HA 0.00 -0.02 0.44 -0.75 4.63 4.30 1obgA1 ASP 204 HB2 0.08 0.15 0.17 -0.04 2.71 3.07 1obgA1 ASP 204 HB3 0.06 -0.06 0.02 -0.04 2.70 2.68 1obgA1 TYR 205 H 0.23 0.46 -0.14 -0.55 8.29 8.30 1obgA1 TYR 205 HA 0.07 0.01 0.43 -0.75 4.56 4.31 1obgA1 TYR 205 HB2 0.28 -0.00 0.14 -0.04 3.06 3.43 1obgA1 TYR 205 HB3 0.10 0.07 0.21 -0.04 2.98 3.33 1obgA1 TYR 205 HD2 0.10 -0.03 -0.02 -0.04 7.15 7.16 1obgA1 TYR 205 HE2 -0.19 0.00 0.03 -0.04 6.85 6.65 1obgA1 ALA 206 H 0.13 0.65 -0.06 -0.55 8.40 8.58 1obgA1 ALA 206 HA -0.19 0.04 0.38 -0.75 4.34 3.82 1obgA1 ALA 206 HB3 -0.04 -0.02 0.11 -0.04 1.41 1.42 1obgA1 LYS 207 H -0.08 0.55 -0.09 -0.55 8.42 8.25 1obgA1 LYS 207 HA -0.11 0.00 0.39 -0.75 4.32 3.85 1obgA1 LYS 207 HB2 -0.06 0.02 0.15 -0.04 1.87 1.95 1obgA1 LYS 207 HB3 -0.04 0.13 0.17 -0.04 1.79 2.00 1obgA1 LYS 207 HG2 -0.02 0.01 -0.15 -0.04 1.46 1.26 1obgA1 LYS 207 HG3 -0.05 -0.08 -0.01 -0.04 1.46 1.28 1obgA1 LYS 207 HD2 -0.01 -0.06 -0.03 -0.04 1.69 1.54 1obgA1 LYS 207 HD3 0.02 0.03 -0.02 -0.04 1.68 1.67 1obgA1 LYS 207 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.95 1obgA1 LYS 207 HE3 0.01 0.02 -0.03 -0.04 2.99 2.96 1obgA1 GLU 208 H -0.10 0.49 -0.14 -0.55 8.60 8.30 1obgA1 GLU 208 HA -0.07 -0.01 0.50 -0.75 4.29 3.96 1obgA1 GLU 208 HB2 -0.19 0.19 0.10 -0.04 2.09 2.14 1obgA1 GLU 208 HB3 -0.08 -0.08 0.10 -0.04 1.99 1.88 1obgA1 GLU 208 HG2 -0.03 -0.10 0.07 -0.04 2.34 2.24 1obgA1 GLU 208 HG3 -0.04 0.42 0.18 -0.04 2.34 2.87 1obgA1 LYS 209 H -0.24 0.32 -0.38 -0.55 8.42 7.57 1obgA1 LYS 209 HA -0.16 0.10 0.71 -0.75 4.32 4.22 1obgA1 LYS 209 HB2 -0.28 -0.02 0.07 -0.04 1.87 1.60 1obgA1 LYS 209 HB3 -0.22 0.04 0.10 -0.04 1.79 1.68 1obgA1 LYS 209 HG2 -0.70 0.17 0.05 -0.04 1.46 0.94 1obgA1 LYS 209 HG3 -0.63 0.01 0.04 -0.04 1.46 0.85 1obgA1 LYS 209 HD2 -0.22 0.09 0.06 -0.04 1.69 1.57 1obgA1 LYS 209 HD3 -0.22 -0.03 -0.06 -0.04 1.68 1.33 1obgA1 LYS 209 HE2 -0.45 -0.03 -0.02 -0.04 2.99 2.45 1obgA1 LYS 209 HE3 -0.45 0.05 -0.01 -0.04 2.99 2.54 1obgA1 GLY 210 H -0.11 0.35 -0.31 -0.55 8.43 7.81 1obgA1 GLY 210 HA2 -0.04 0.02 0.28 -0.51 4.01 3.76 1obgA1 GLY 210 HA3 -0.03 0.10 0.76 -0.51 4.01 4.32 1obgA1 ILE 211 H -0.15 0.70 0.07 -0.55 8.25 8.32 1obgA1 ILE 211 HA -0.10 0.11 1.07 -0.75 4.18 4.51 1obgA1 ILE 211 HB -0.30 0.07 -0.01 -0.04 1.89 1.61 1obgA1 ILE 211 HG12 -0.27 -0.05 -0.09 -0.04 1.49 1.05 1obgA1 ILE 211 HG13 -0.15 0.06 -0.41 -0.04 1.21 0.67 1obgA1 ILE 211 HG23 -0.73 -0.04 -0.28 -0.04 0.93 -0.16 1obgA1 ILE 211 HD13 -0.34 -0.01 -0.05 -0.04 0.88 0.44 1obgA1 ILE 212 H -0.08 0.63 0.21 -0.55 8.25 8.46 1obgA1 ILE 212 HA -0.23 0.19 0.82 -0.75 4.18 4.21 1obgA1 ILE 212 HB -0.02 -0.08 0.01 -0.04 1.89 1.76 1obgA1 ILE 212 HG12 -0.22 0.08 -0.08 -0.04 1.49 1.22 1obgA1 ILE 212 HG13 -0.13 -0.06 -0.23 -0.04 1.21 0.75 1obgA1 ILE 212 HG23 -0.76 -0.00 -0.27 -0.04 0.93 -0.14 1obgA1 ILE 212 HD13 -0.57 0.02 -0.09 -0.04 0.88 0.19 1obgA1 ILE 213 H -0.26 0.29 0.07 -0.55 8.25 7.80 1obgA1 ILE 213 HA -0.32 0.18 0.89 -0.75 4.18 4.18 1obgA1 ILE 213 HB -0.22 0.02 0.12 -0.04 1.89 1.77 1obgA1 ILE 213 HG12 -0.79 -0.04 -0.15 -0.04 1.49 0.47 1obgA1 ILE 213 HG13 -0.47 0.01 -0.21 -0.04 1.21 0.50 1obgA1 ILE 213 HG23 -0.04 -0.03 -0.17 -0.04 0.93 0.66 1obgA1 ILE 213 HD13 -0.29 0.02 -0.13 -0.04 0.88 0.45 1obgA1 ALA 214 H -0.61 0.65 0.24 -0.55 8.40 8.13 1obgA1 ALA 214 HA -0.46 0.07 0.17 -0.75 4.34 3.37 1obgA1 ALA 214 HB3 -1.48 -0.02 -0.01 -0.04 1.41 -0.13 1obgA1 ASP 215 H -0.19 0.23 0.12 -0.55 8.40 8.01 1obgA1 ASP 215 HA -0.26 0.20 0.69 -0.75 4.63 4.51 1obgA1 ASP 215 HB2 -0.16 0.10 0.13 -0.04 2.71 2.74 1obgA1 ASP 215 HB3 -0.10 0.05 0.11 -0.04 2.70 2.71 1obgA1 THR 216 H -0.29 0.61 0.41 -0.55 8.28 8.46 1obgA1 THR 216 HA -0.20 0.13 0.85 -0.75 4.39 4.41 1obgA1 THR 216 HB -0.14 0.02 -0.36 -0.04 4.32 3.80 1obgA1 THR 216 HG23 -0.77 0.01 -0.18 -0.04 1.22 0.24 1obgA1 LYS 217 H -0.26 0.49 0.28 -0.55 8.42 8.37 1obgA1 LYS 217 HA -0.19 0.14 0.83 -0.75 4.32 4.34 1obgA1 LYS 217 HB2 -0.11 -0.05 -0.01 -0.04 1.87 1.66 1obgA1 LYS 217 HB3 -0.12 0.04 0.23 -0.04 1.79 1.89 1obgA1 LYS 217 HG2 -0.07 0.03 -0.24 -0.04 1.46 1.14 1obgA1 LYS 217 HG3 -0.06 -0.03 -0.11 -0.04 1.46 1.21 1obgA1 LYS 217 HD2 -0.03 -0.02 -0.04 -0.04 1.69 1.56 1obgA1 LYS 217 HD3 -0.05 -0.01 -0.03 -0.04 1.68 1.55 1obgA1 LYS 217 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.87 1obgA1 LYS 217 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1obgA1 PHE 218 H -0.14 0.84 0.29 -0.55 8.34 8.78 1obgA1 PHE 218 HA -0.21 0.19 0.99 -0.75 4.62 4.84 1obgA1 PHE 218 HB2 -0.45 0.01 0.09 -0.04 3.15 2.76 1obgA1 PHE 218 HB3 -0.88 0.03 -0.02 -0.04 3.06 2.14 1obgA1 PHE 218 HD2 -0.09 0.03 -0.01 -0.04 7.28 7.17 1obgA1 PHE 218 HE2 -0.02 0.07 -0.04 -0.04 7.38 7.35 1obgA1 PHE 218 HZ 0.01 0.01 -0.25 -0.04 7.32 7.05 1obgA1 GLU 219 H -0.10 0.32 0.17 -0.55 8.60 8.45 1obgA1 GLU 219 HA -0.15 0.18 0.70 -0.75 4.29 4.27 1obgA1 GLU 219 HB2 -0.00 -0.03 -0.03 -0.04 2.09 1.99 1obgA1 GLU 219 HB3 0.01 0.03 -0.01 -0.04 1.99 1.97 1obgA1 GLU 219 HG2 -0.01 0.15 0.17 -0.04 2.34 2.61 1obgA1 GLU 219 HG3 -0.03 -0.03 -0.39 -0.04 2.34 1.86 1obgA1 PHE 220 H 0.04 0.29 0.21 -0.55 8.34 8.32 1obgA1 PHE 220 HA -0.01 0.30 1.10 -0.75 4.62 5.25 1obgA1 PHE 220 HB2 0.00 -0.06 0.07 -0.04 3.15 3.12 1obgA1 PHE 220 HB3 -0.04 0.12 0.02 -0.04 3.06 3.13 1obgA1 PHE 220 HD2 -0.04 0.05 -0.13 -0.04 7.28 7.12 1obgA1 PHE 220 HE2 -0.18 0.03 -0.10 -0.04 7.38 7.08 1obgA1 PHE 220 HZ -0.43 0.00 -0.15 -0.04 7.32 6.70 1obgA1 GLY 221 H 0.12 0.73 0.30 -0.55 8.43 9.03 1obgA1 GLY 221 HA2 0.09 0.13 0.95 -0.51 4.01 4.66 1obgA1 GLY 221 HA3 0.06 -0.00 0.23 -0.51 4.01 3.79 1obgA1 ILE 222 H 0.02 0.62 0.21 -0.55 8.25 8.55 1obgA1 ILE 222 HA -0.07 0.29 0.86 -0.75 4.18 4.51 1obgA1 ILE 222 HB -0.01 0.01 -0.26 -0.04 1.89 1.58 1obgA1 ILE 222 HG12 -0.01 -0.10 -0.47 -0.04 1.49 0.87 1obgA1 ILE 222 HG13 -0.04 0.13 -0.29 -0.04 1.21 0.96 1obgA1 ILE 222 HG23 0.02 0.00 -0.13 -0.04 0.93 0.78 1obgA1 ILE 222 HD13 -0.02 -0.00 -0.14 -0.04 0.88 0.68 1obgA1 ASP 223 H -0.09 0.74 0.11 -0.55 8.40 8.62 1obgA1 ASP 223 HA 0.02 0.09 0.78 -0.75 4.63 4.76 1obgA1 ASP 223 HB2 -0.09 0.13 0.06 -0.04 2.71 2.76 1obgA1 ASP 223 HB3 -0.06 -0.11 0.18 -0.04 2.70 2.67 1obgA1 GLU 224 H 0.02 0.20 0.11 -0.55 8.60 8.39 1obgA1 GLU 224 HA -0.00 0.17 0.34 -0.75 4.29 4.04 1obgA1 GLU 224 HB2 0.02 0.01 0.09 -0.04 2.09 2.17 1obgA1 GLU 224 HB3 0.01 0.03 -0.01 -0.04 1.99 1.98 1obgA1 GLU 224 HG2 0.00 0.02 0.05 -0.04 2.34 2.37 1obgA1 GLU 224 HG3 0.00 0.02 -0.08 -0.04 2.34 2.24 1obgA1 LYS 225 H 0.00 0.00 -0.15 -0.55 8.42 7.72 1obgA1 LYS 225 HA -0.01 0.15 0.61 -0.75 4.32 4.33 1obgA1 LYS 225 HB2 -0.01 -0.09 0.11 -0.04 1.87 1.84 1obgA1 LYS 225 HB3 -0.01 0.07 0.01 -0.04 1.79 1.81 1obgA1 LYS 225 HG2 0.00 -0.08 0.04 -0.04 1.46 1.38 1obgA1 LYS 225 HG3 -0.00 0.03 0.04 -0.04 1.46 1.48 1obgA1 LYS 225 HD2 -0.00 0.02 0.01 -0.04 1.69 1.68 1obgA1 LYS 225 HD3 -0.00 0.04 0.02 -0.04 1.68 1.70 1obgA1 LYS 225 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1obgA1 LYS 225 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 1obgA1 THR 226 H -0.02 0.00 -0.11 -0.55 8.28 7.61 1obgA1 THR 226 HA -0.02 0.18 0.39 -0.75 4.39 4.19 1obgA1 THR 226 HB -0.03 0.06 0.12 -0.04 4.32 4.43 1obgA1 THR 226 HG23 -0.02 -0.00 -0.01 -0.04 1.22 1.15 1obgA1 ASN 227 H -0.03 0.19 -0.45 -0.55 8.53 7.69 1obgA1 ASN 227 HA -0.03 0.09 0.24 -0.75 4.76 4.30 1obgA1 ASN 227 HB2 -0.03 0.02 -0.26 -0.04 2.88 2.58 1obgA1 ASN 227 HB3 -0.04 0.03 0.15 -0.04 2.79 2.88 1obgA1 ASN 227 HD21 -0.03 -0.06 -0.00 -0.04 7.03 6.90 1obgA1 ASN 227 HD22 -0.03 0.00 0.00 -0.04 7.74 7.68 1obgA1 GLU 228 H -0.05 -0.07 -0.36 -0.55 8.60 7.57 1obgA1 GLU 228 HA -0.08 0.10 0.40 -0.75 4.29 3.96 1obgA1 GLU 228 HB2 -0.07 -0.14 0.03 -0.04 2.09 1.86 1obgA1 GLU 228 HB3 -0.09 0.12 -0.09 -0.04 1.99 1.90 1obgA1 GLU 228 HG2 -0.06 0.05 0.00 -0.04 2.34 2.29 1obgA1 GLU 228 HG3 -0.05 0.07 -0.07 -0.04 2.34 2.25 1obgA1 ILE 229 H -0.14 0.14 0.20 -0.55 8.25 7.90 1obgA1 ILE 229 HA -0.13 0.22 0.86 -0.75 4.18 4.38 1obgA1 ILE 229 HB -0.29 -0.02 0.13 -0.04 1.89 1.67 1obgA1 ILE 229 HG12 -0.16 0.02 -0.04 -0.04 1.49 1.28 1obgA1 ILE 229 HG13 -0.15 0.02 0.01 -0.04 1.21 1.05 1obgA1 ILE 229 HG23 -0.55 0.01 -0.12 -0.04 0.93 0.22 1obgA1 ILE 229 HD13 -0.26 -0.01 -0.10 -0.04 0.88 0.47 1obgA1 ILE 230 H -0.07 0.75 0.23 -0.55 8.25 8.60 1obgA1 ILE 230 HA -0.07 0.28 0.84 -0.75 4.18 4.48 1obgA1 ILE 230 HB -0.20 -0.16 -0.20 -0.04 1.89 1.29 1obgA1 ILE 230 HG12 -0.25 0.01 -0.42 -0.04 1.49 0.79 1obgA1 ILE 230 HG13 -0.73 -0.03 -0.30 -0.04 1.21 0.10 1obgA1 ILE 230 HG23 -0.08 0.05 -0.49 -0.04 0.93 0.37 1obgA1 ILE 230 HD13 -0.15 0.04 -0.34 -0.04 0.88 0.39 1obgA1 LEU 231 H 0.05 0.80 0.30 -0.55 8.37 8.97 1obgA1 LEU 231 HA 0.26 0.09 0.74 -0.75 4.35 4.69 1obgA1 LEU 231 HB2 0.16 0.04 0.08 -0.04 1.64 1.88 1obgA1 LEU 231 HB3 0.23 -0.08 0.17 -0.04 1.64 1.92 1obgA1 LEU 231 HG 0.29 0.07 -0.13 -0.04 1.64 1.82 1obgA1 LEU 231 HD13 0.03 0.01 0.04 -0.04 0.93 0.97 1obgA1 LEU 231 HD23 0.17 -0.01 -0.09 -0.04 0.89 0.92 1obgA1 VAL 232 H 0.01 0.56 0.31 -0.55 8.24 8.57 1obgA1 VAL 232 HA -0.97 0.13 0.87 -0.75 4.13 3.41 1obgA1 VAL 232 HB -0.02 -0.10 0.08 -0.04 2.12 2.04 1obgA1 VAL 232 HG13 0.07 0.03 -0.34 -0.04 0.97 0.69 1obgA1 VAL 232 HG23 0.06 0.01 -0.34 -0.04 0.95 0.64 1obgA1 ASP 233 H 0.07 0.05 0.06 -0.55 8.40 8.03 1obgA1 ASP 233 HA 0.44 -0.03 0.28 -0.75 4.63 4.57 1obgA1 ASP 233 HB2 0.10 -0.07 -0.24 -0.04 2.71 2.46 1obgA1 ASP 233 HB3 0.08 0.26 0.05 -0.04 2.70 3.06 1obgA1 GLU 234 H 0.15 0.06 0.16 -0.55 8.60 8.43 1obgA1 GLU 234 HA 0.24 0.20 0.80 -0.75 4.29 4.77 1obgA1 GLU 234 HB2 0.16 0.06 0.03 -0.04 2.09 2.31 1obgA1 GLU 234 HB3 0.14 -0.07 0.03 -0.04 1.99 2.05 1obgA1 GLU 234 HG2 0.03 -0.01 -0.28 -0.04 2.34 2.04 1obgA1 GLU 234 HG3 0.05 0.04 -0.28 -0.04 2.34 2.10 1obgA1 VAL 235 H -0.05 0.22 0.12 -0.55 8.24 7.98 1obgA1 VAL 235 HA -0.04 0.16 0.90 -0.75 4.13 4.40 1obgA1 VAL 235 HB -0.16 0.09 -0.17 -0.04 2.12 1.84 1obgA1 VAL 235 HG13 -0.76 -0.00 0.04 -0.04 0.97 0.20 1obgA1 VAL 235 HG23 -0.07 0.01 -0.18 -0.04 0.95 0.67 1obgA1 LEU 236 H -0.18 0.21 0.08 -0.55 8.37 7.93 1obgA1 LEU 236 HA -0.20 0.01 0.23 -0.75 4.35 3.65 1obgA1 LEU 236 HB2 -1.21 0.05 -0.53 -0.04 1.64 -0.10 1obgA1 LEU 236 HB3 -1.26 0.04 0.12 -0.04 1.64 0.51 1obgA1 LEU 236 HG -1.45 0.04 -0.06 -0.04 1.64 0.12 1obgA1 LEU 236 HD13 -0.33 -0.01 -0.07 -0.04 0.93 0.48 1obgA1 LEU 236 HD23 -0.39 0.01 -0.13 -0.04 0.89 0.35 1obgA1 THR 237 H -0.02 -0.03 -0.25 -0.55 8.28 7.43 1obgA1 THR 237 HA 0.14 0.36 0.92 -0.75 4.39 5.05 1obgA1 THR 237 HB 0.00 0.04 0.14 -0.04 4.32 4.47 1obgA1 THR 237 HG23 0.12 0.04 -0.11 -0.04 1.22 1.23 1obgA1 PRO 238 HA -0.89 0.15 0.42 -0.51 4.44 3.62 1obgA1 PRO 238 HB2 -0.06 0.02 -0.01 -0.04 2.28 2.18 1obgA1 PRO 238 HB3 -0.49 -0.05 0.13 -0.04 2.02 1.57 1obgA1 PRO 238 HG2 0.11 0.06 0.07 -0.04 2.03 2.22 1obgA1 PRO 238 HG3 -0.53 0.10 0.05 -0.04 2.03 1.61 1obgA1 PRO 238 HD2 -0.06 0.08 0.19 -0.04 3.68 3.85 1obgA1 PRO 238 HD3 -0.17 0.27 0.20 -0.04 3.65 3.91 1obgA1 ASP 239 H -0.10 0.07 -0.34 -0.55 8.40 7.48 1obgA1 ASP 239 HA -0.05 0.13 0.66 -0.75 4.63 4.62 1obgA1 ASP 239 HB2 -0.04 -0.02 -0.01 -0.04 2.71 2.61 1obgA1 ASP 239 HB3 -0.03 -0.00 -0.01 -0.04 2.70 2.62 1obgA1 SER 240 H -0.11 0.31 -0.22 -0.55 8.46 7.89 1obgA1 SER 240 HA -0.07 0.20 0.84 -0.75 4.49 4.71 1obgA1 SER 240 HB2 -0.08 0.11 0.16 -0.04 3.95 4.10 1obgA1 SER 240 HB3 -0.05 -0.08 -0.08 -0.04 3.93 3.68 1obgA1 SER 241 H -0.14 0.27 -0.13 -0.55 8.46 7.91 1obgA1 SER 241 HA -0.11 0.13 0.85 -0.75 4.49 4.61 1obgA1 SER 241 HB2 0.13 -0.04 -0.27 -0.04 3.95 3.73 1obgA1 SER 241 HB3 0.04 0.17 0.07 -0.04 3.93 4.17 1obgA1 ARG 242 H -0.11 0.38 0.18 -0.55 8.46 8.35 1obgA1 ARG 242 HA -0.07 0.12 0.83 -0.75 4.34 4.47 1obgA1 ARG 242 HB2 -0.15 0.01 0.04 -0.04 1.90 1.76 1obgA1 ARG 242 HB3 -0.44 -0.14 0.22 -0.04 1.80 1.39 1obgA1 ARG 242 HG2 -0.48 0.05 -0.15 -0.04 1.67 1.05 1obgA1 ARG 242 HG3 0.00 0.01 0.02 -0.04 1.67 1.65 1obgA1 ARG 242 HD2 -0.13 0.00 -0.09 -0.04 3.22 2.96 1obgA1 ARG 242 HD3 0.24 0.02 -0.08 -0.04 3.22 3.35 1obgA1 PHE 243 H 0.10 0.14 0.19 -0.55 8.34 8.21 1obgA1 PHE 243 HA -0.25 0.29 0.84 -0.75 4.62 4.75 1obgA1 PHE 243 HB2 -0.05 -0.16 0.16 -0.04 3.15 3.05 1obgA1 PHE 243 HB3 -0.27 0.06 -0.08 -0.04 3.06 2.73 1obgA1 PHE 243 HD2 -0.31 -0.07 -0.36 -0.04 7.28 6.50 1obgA1 PHE 243 HE2 -0.07 0.02 -0.22 -0.04 7.38 7.07 1obgA1 PHE 243 HZ 0.17 0.34 -0.11 -0.04 7.32 7.67 1obgA1 TRP 244 H -0.03 0.83 0.35 -0.55 7.97 8.58 1obgA1 TRP 244 HA 0.11 0.16 0.90 -0.75 4.62 5.03 1obgA1 TRP 244 HB2 -0.13 0.01 0.02 -0.04 3.23 3.10 1obgA1 TRP 244 HB3 0.02 0.08 -0.08 -0.04 3.23 3.20 1obgA1 TRP 244 HD1 0.03 0.18 -0.05 -0.04 7.22 7.34 1obgA1 TRP 244 HE1 -0.00 -0.06 -0.14 -0.04 10.20 9.95 1obgA1 TRP 244 HE3 -0.33 0.03 -0.12 -0.04 7.59 7.12 1obgA1 TRP 244 HZ2 -0.02 -0.11 -0.08 -0.04 7.44 7.20 1obgA1 TRP 244 HZ3 -0.15 0.17 -0.10 -0.04 7.13 7.01 1obgA1 TRP 244 HH2 0.01 0.00 -0.18 -0.04 7.19 6.98 1obgA1 ASN 245 H 0.30 0.16 0.09 -0.55 8.53 8.54 1obgA1 ASN 245 HA 0.30 0.18 0.71 -0.75 4.76 5.20 1obgA1 ASN 245 HB2 0.10 0.03 0.13 -0.04 2.88 3.10 1obgA1 ASN 245 HB3 0.07 -0.04 0.15 -0.04 2.79 2.93 1obgA1 ASN 245 HD21 0.02 0.07 0.01 -0.04 7.03 7.09 1obgA1 ASN 245 HD22 -0.01 0.01 0.02 -0.04 7.74 7.72 1obgA1 GLY 246 H 0.08 0.75 0.38 -0.55 8.43 9.09 1obgA1 GLY 246 HA2 0.05 0.01 0.26 -0.51 4.01 3.82 1obgA1 GLY 246 HA3 0.01 0.13 0.19 -0.51 4.01 3.83 1obgA1 ALA 247 H 0.06 0.09 -0.12 -0.55 8.40 7.88 1obgA1 ALA 247 HA 0.03 0.13 0.33 -0.75 4.34 4.08 1obgA1 ALA 247 HB3 0.02 0.00 0.07 -0.04 1.41 1.46 1obgA1 SER 248 H 0.04 0.05 -0.29 -0.55 8.46 7.71 1obgA1 SER 248 HA -0.01 0.21 0.74 -0.75 4.49 4.67 1obgA1 SER 248 HB2 -0.05 -0.01 0.13 -0.04 3.95 3.98 1obgA1 SER 248 HB3 -0.02 -0.04 0.01 -0.04 3.93 3.84 1obgA1 TYR 249 H 0.13 0.36 -0.50 -0.55 8.29 7.73 1obgA1 TYR 249 HA -0.17 -0.07 0.27 -0.75 4.56 3.84 1obgA1 TYR 249 HB2 -0.00 -0.03 -0.00 -0.04 3.06 2.98 1obgA1 TYR 249 HB3 -0.01 0.19 0.11 -0.04 2.98 3.23 1obgA1 TYR 249 HD2 -0.10 -0.02 -0.12 -0.04 7.15 6.87 1obgA1 TYR 249 HE2 0.04 0.01 -0.07 -0.04 6.85 6.79 1obgA1 LYS 250 H -0.62 0.16 0.10 -0.55 8.42 7.51 1obgA1 LYS 250 HA -0.43 0.10 0.75 -0.75 4.32 3.98 1obgA1 LYS 250 HB2 -0.25 0.03 -0.04 -0.04 1.87 1.57 1obgA1 LYS 250 HB3 -0.25 0.02 -0.12 -0.04 1.79 1.40 1obgA1 LYS 250 HG2 -0.15 -0.02 0.02 -0.04 1.46 1.26 1obgA1 LYS 250 HG3 -0.15 0.18 -0.09 -0.04 1.46 1.36 1obgA1 LYS 250 HD2 -0.13 -0.04 -0.07 -0.04 1.69 1.42 1obgA1 LYS 250 HD3 -0.09 -0.04 -0.04 -0.04 1.68 1.46 1obgA1 LYS 250 HE2 -0.06 -0.07 -0.04 -0.04 2.99 2.78 1obgA1 LYS 250 HE3 -0.07 0.08 -0.11 -0.04 2.99 2.85 1obgA1 VAL 251 H -0.41 0.13 0.05 -0.55 8.24 7.46 1obgA1 VAL 251 HA -0.35 0.13 0.45 -0.75 4.13 3.61 1obgA1 VAL 251 HB -0.13 -0.00 0.07 -0.04 2.12 2.01 1obgA1 VAL 251 HG13 -0.09 0.00 -0.13 -0.04 0.97 0.71 1obgA1 VAL 251 HG23 -0.03 0.01 -0.00 -0.04 0.95 0.89 1obgA1 GLY 252 H -0.28 0.78 0.24 -0.55 8.43 8.63 1obgA1 GLY 252 HA2 -0.19 -0.22 0.37 -0.51 4.01 3.47 1obgA1 GLY 252 HA3 -0.13 0.12 0.53 -0.51 4.01 4.02 1obgA1 GLU 253 H -0.32 0.37 -0.02 -0.55 8.60 8.08 1obgA1 GLU 253 HA -0.18 0.09 0.80 -0.75 4.29 4.25 1obgA1 GLU 253 HB2 -0.28 0.15 -0.10 -0.04 2.09 1.81 1obgA1 GLU 253 HB3 -0.20 -0.01 0.07 -0.04 1.99 1.81 1obgA1 GLU 253 HG2 -0.13 0.00 -0.12 -0.04 2.34 2.05 1obgA1 GLU 253 HG3 -0.18 0.06 -0.49 -0.04 2.34 1.69 1obgA1 SER 254 H -0.17 0.10 0.11 -0.55 8.46 7.96 1obgA1 SER 254 HA -0.26 0.02 0.66 -0.75 4.49 4.16 1obgA1 SER 254 HB2 -0.10 -0.00 0.12 -0.04 3.95 3.93 1obgA1 SER 254 HB3 -0.12 0.02 -0.07 -0.04 3.93 3.71 1obgA1 GLN 255 H -0.41 0.08 0.13 -0.55 8.47 7.73 1obgA1 GLN 255 HA -0.42 0.23 0.89 -0.75 4.36 4.31 1obgA1 GLN 255 HB2 -1.72 -0.07 -0.01 -0.04 2.15 0.31 1obgA1 GLN 255 HB3 -1.05 0.04 0.02 -0.04 2.02 0.99 1obgA1 GLN 255 HG2 -1.35 -0.03 -0.07 -0.04 2.40 0.91 1obgA1 GLN 255 HG3 -2.47 0.00 -0.07 -0.04 2.39 -0.19 1obgA1 GLN 255 HE21 -0.50 0.17 -0.08 -0.04 6.97 6.52 1obgA1 GLN 255 HE22 -0.59 0.19 -0.32 -0.04 7.69 6.93 1obgA1 ASP 256 H -0.20 0.18 0.09 -0.55 8.40 7.92 1obgA1 ASP 256 HA -0.08 0.02 0.60 -0.75 4.63 4.42 1obgA1 ASP 256 HB2 -0.11 0.00 0.06 -0.04 2.71 2.62 1obgA1 ASP 256 HB3 -0.14 0.06 -0.02 -0.04 2.70 2.56 1obgA1 SER 257 H -0.01 0.08 0.15 -0.55 8.46 8.14 1obgA1 SER 257 HA 0.21 0.20 0.67 -0.75 4.49 4.81 1obgA1 SER 257 HB2 0.04 0.12 0.12 -0.04 3.95 4.19 1obgA1 SER 257 HB3 -0.03 -0.11 0.03 -0.04 3.93 3.78 1obgA1 TYR 258 H 0.30 0.48 0.29 -0.55 8.29 8.80 1obgA1 TYR 258 HA 0.02 0.07 0.34 -0.75 4.56 4.23 1obgA1 TYR 258 HB2 0.19 0.12 -0.21 -0.04 3.06 3.12 1obgA1 TYR 258 HB3 0.10 -0.09 0.08 -0.04 2.98 3.03 1obgA1 TYR 258 HD2 0.04 -0.08 -0.31 -0.04 7.15 6.76 1obgA1 TYR 258 HE2 0.04 0.11 -0.01 -0.04 6.85 6.95 1obgA1 ASP 259 H 0.08 0.03 -0.03 -0.55 8.40 7.93 1obgA1 ASP 259 HA -0.18 0.27 0.76 -0.75 4.63 4.72 1obgA1 ASP 259 HB2 -0.67 0.04 0.00 -0.04 2.71 2.04 1obgA1 ASP 259 HB3 -0.33 0.06 -0.02 -0.04 2.70 2.38 1obgA1 LYS 260 H -0.04 0.02 -0.10 -0.55 8.42 7.74 1obgA1 LYS 260 HA 0.01 0.25 0.68 -0.75 4.32 4.50 1obgA1 LYS 260 HB2 -0.02 0.00 0.08 -0.04 1.87 1.89 1obgA1 LYS 260 HB3 -0.01 -0.04 0.17 -0.04 1.79 1.87 1obgA1 LYS 260 HG2 0.06 0.07 -0.10 -0.04 1.46 1.45 1obgA1 LYS 260 HG3 0.02 -0.05 -0.10 -0.04 1.46 1.29 1obgA1 LYS 260 HD2 -0.02 -0.04 0.06 -0.04 1.69 1.64 1obgA1 LYS 260 HD3 0.00 0.08 0.10 -0.04 1.68 1.82 1obgA1 LYS 260 HE2 0.09 -0.02 0.03 -0.04 2.99 3.05 1obgA1 LYS 260 HE3 0.06 -0.01 -0.01 -0.04 2.99 2.99 1obgA1 GLN 261 H -0.20 0.38 -0.24 -0.55 8.47 7.86 1obgA1 GLN 261 HA -0.09 0.02 0.39 -0.75 4.36 3.93 1obgA1 GLN 261 HB2 -0.25 0.32 0.16 -0.04 2.15 2.34 1obgA1 GLN 261 HB3 -0.62 0.07 0.01 -0.04 2.02 1.44 1obgA1 GLN 261 HG2 -0.18 0.05 0.04 -0.04 2.40 2.27 1obgA1 GLN 261 HG3 -0.17 0.02 -0.03 -0.04 2.39 2.17 1obgA1 GLN 261 HE21 -0.00 0.03 0.02 -0.04 6.97 6.97 1obgA1 GLN 261 HE22 -0.03 0.03 0.04 -0.04 7.69 7.69 1obgA1 PHE 262 H -0.33 0.21 -0.18 -0.55 8.34 7.49 1obgA1 PHE 262 HA 0.05 0.11 0.38 -0.75 4.62 4.40 1obgA1 PHE 262 HB2 -0.01 0.02 0.02 -0.04 3.15 3.15 1obgA1 PHE 262 HB3 0.00 0.02 0.02 -0.04 3.06 3.06 1obgA1 PHE 262 HD2 -0.03 0.02 -0.06 -0.04 7.28 7.16 1obgA1 PHE 262 HE2 -0.08 0.07 -0.01 -0.04 7.38 7.33 1obgA1 PHE 262 HZ -0.08 0.04 -0.00 -0.04 7.32 7.24 1obgA1 LEU 263 H 0.17 0.11 -0.27 -0.55 8.37 7.83 1obgA1 LEU 263 HA 0.27 0.06 0.41 -0.75 4.35 4.34 1obgA1 LEU 263 HB2 0.14 0.02 0.03 -0.04 1.64 1.79 1obgA1 LEU 263 HB3 0.12 0.06 0.10 -0.04 1.64 1.88 1obgA1 LEU 263 HG 0.21 -0.01 -0.30 -0.04 1.64 1.50 1obgA1 LEU 263 HD13 0.29 -0.00 -0.06 -0.04 0.93 1.11 1obgA1 LEU 263 HD23 0.11 0.02 -0.13 -0.04 0.89 0.85 1obgA1 ARG 264 H 0.11 0.65 -0.03 -0.55 8.46 8.63 1obgA1 ARG 264 HA 0.29 0.00 0.44 -0.75 4.34 4.32 1obgA1 ARG 264 HB2 0.05 0.06 0.16 -0.04 1.90 2.13 1obgA1 ARG 264 HB3 0.16 -0.01 0.01 -0.04 1.80 1.92 1obgA1 ARG 264 HG2 -0.12 -0.06 0.06 -0.04 1.67 1.51 1obgA1 ARG 264 HG3 -0.02 0.15 0.09 -0.04 1.67 1.85 1obgA1 ARG 264 HD2 -0.04 -0.05 -0.02 -0.04 3.22 3.06 1obgA1 ARG 264 HD3 -0.06 0.02 0.01 -0.04 3.22 3.15 1obgA1 ASP 265 H 0.12 0.60 -0.15 -0.55 8.40 8.43 1obgA1 ASP 265 HA 0.08 0.02 0.40 -0.75 4.63 4.37 1obgA1 ASP 265 HB2 0.15 0.08 0.14 -0.04 2.71 3.03 1obgA1 ASP 265 HB3 0.10 -0.01 -0.02 -0.04 2.70 2.73 1obgA1 TRP 266 H 0.34 0.47 -0.17 -0.55 7.97 8.06 1obgA1 TRP 266 HA 0.04 0.05 0.47 -0.75 4.62 4.43 1obgA1 TRP 266 HB2 0.06 -0.01 0.12 -0.04 3.23 3.36 1obgA1 TRP 266 HB3 0.07 0.07 0.17 -0.04 3.23 3.50 1obgA1 TRP 266 HD1 0.03 0.00 0.03 -0.04 7.22 7.23 1obgA1 TRP 266 HE1 0.02 0.01 0.00 -0.04 10.20 10.19 1obgA1 TRP 266 HE3 0.06 0.06 -0.07 -0.04 7.59 7.59 1obgA1 TRP 266 HZ2 0.02 0.01 0.01 -0.04 7.44 7.44 1obgA1 TRP 266 HZ3 0.04 -0.02 -0.18 -0.04 7.13 6.93 1obgA1 TRP 266 HH2 0.02 0.08 -0.09 -0.04 7.19 7.17 1obgA1 LEU 267 H 0.22 0.59 -0.13 -0.55 8.37 8.50 1obgA1 LEU 267 HA -0.59 0.06 0.37 -0.75 4.35 3.44 1obgA1 LEU 267 HB2 0.17 0.08 0.10 -0.04 1.64 1.95 1obgA1 LEU 267 HB3 -0.06 -0.10 -0.19 -0.04 1.64 1.24 1obgA1 LEU 267 HG 0.42 0.09 -0.01 -0.04 1.64 2.09 1obgA1 LEU 267 HD13 0.32 -0.03 -0.16 -0.04 0.93 1.02 1obgA1 LEU 267 HD23 0.04 0.02 -0.16 -0.04 0.89 0.76 1obgA1 THR 268 H -0.01 0.61 -0.06 -0.55 8.28 8.27 1obgA1 THR 268 HA -0.16 -0.02 0.45 -0.75 4.39 3.90 1obgA1 THR 268 HB -0.06 -0.01 0.06 -0.04 4.32 4.27 1obgA1 THR 268 HG23 -0.02 0.06 0.07 -0.04 1.22 1.29 1obgA1 ALA 269 H -0.09 0.54 -0.17 -0.55 8.40 8.14 1obgA1 ALA 269 HA -0.07 0.03 0.45 -0.75 4.34 4.01 1obgA1 ALA 269 HB3 -0.05 0.02 0.12 -0.04 1.41 1.45 1obgA1 ASN 270 H -0.30 0.24 -0.52 -0.55 8.53 7.40 1obgA1 ASN 270 HA -0.18 0.16 0.82 -0.75 4.76 4.81 1obgA1 ASN 270 HB2 -0.67 0.06 0.11 -0.04 2.88 2.35 1obgA1 ASN 270 HB3 -0.35 -0.04 0.12 -0.04 2.79 2.48 1obgA1 ASN 270 HD21 -0.36 -0.11 -0.02 -0.04 7.03 6.50 1obgA1 ASN 270 HD22 -1.20 0.52 0.07 -0.04 7.74 7.09 1obgA1 LYS 271 H -0.17 0.33 -0.27 -0.55 8.42 7.75 1obgA1 LYS 271 HA -0.15 -0.01 0.38 -0.75 4.32 3.78 1obgA1 LYS 271 HB2 -0.10 0.12 0.02 -0.04 1.87 1.88 1obgA1 LYS 271 HB3 -0.10 -0.04 0.23 -0.04 1.79 1.85 1obgA1 LYS 271 HG2 -0.09 0.05 0.08 -0.04 1.46 1.46 1obgA1 LYS 271 HG3 -0.08 0.02 -0.15 -0.04 1.46 1.20 1obgA1 LYS 271 HD2 -0.06 -0.00 0.01 -0.04 1.69 1.60 1obgA1 LYS 271 HD3 -0.06 -0.03 0.03 -0.04 1.68 1.57 1obgA1 LYS 271 HE2 -0.05 0.01 -0.03 -0.04 2.99 2.88 1obgA1 LYS 271 HE3 -0.04 -0.04 -0.00 -0.04 2.99 2.87 1obgA1 LEU 272 H -0.27 0.53 -0.13 -0.55 8.37 7.95 1obgA1 LEU 272 HA -0.13 0.19 0.56 -0.75 4.35 4.22 1obgA1 LEU 272 HB2 -0.41 -0.04 0.05 -0.04 1.64 1.20 1obgA1 LEU 272 HB3 -0.16 -0.06 0.07 -0.04 1.64 1.45 1obgA1 LEU 272 HG -0.25 0.20 -0.15 -0.04 1.64 1.40 1obgA1 LEU 272 HD13 -0.42 -0.02 -0.03 -0.04 0.93 0.42 1obgA1 LEU 272 HD23 -0.08 0.00 -0.03 -0.04 0.89 0.74 1obgA1 ASN 273 H -0.22 0.09 -0.40 -0.55 8.53 7.45 1obgA1 ASN 273 HA -0.12 0.00 0.42 -0.75 4.76 4.31 1obgA1 ASN 273 HB2 -0.90 0.01 -0.05 -0.04 2.88 1.89 1obgA1 ASN 273 HB3 -0.89 -0.06 -0.03 -0.04 2.79 1.76 1obgA1 ASN 273 HD21 -0.21 0.03 -0.03 -0.04 7.03 6.78 1obgA1 ASN 273 HD22 -0.31 0.00 -0.11 -0.04 7.74 7.28 1obgA1 GLY 274 H 0.05 0.14 0.16 -0.55 8.43 8.23 1obgA1 GLY 274 HA2 0.05 0.12 0.35 -0.51 4.01 4.02 1obgA1 GLY 274 HA3 -0.01 0.07 0.53 -0.51 4.01 4.09 1obgA1 VAL 275 H -0.02 0.42 -0.39 -0.55 8.24 7.71 1obgA1 VAL 275 HA -0.00 0.06 0.66 -0.75 4.13 4.09 1obgA1 VAL 275 HB -0.03 0.14 0.10 -0.04 2.12 2.29 1obgA1 VAL 275 HG13 -0.00 -0.01 -0.11 -0.04 0.97 0.81 1obgA1 VAL 275 HG23 -0.04 0.02 -0.12 -0.04 0.95 0.76 1obgA1 ASN 276 H 0.01 0.12 0.16 -0.55 8.53 8.28 1obgA1 ASN 276 HA 0.04 0.10 0.61 -0.75 4.76 4.76 1obgA1 ASN 276 HB2 0.02 -0.00 0.11 -0.04 2.88 2.96 1obgA1 ASN 276 HB3 0.02 -0.01 0.08 -0.04 2.79 2.84 1obgA1 ASN 276 HD21 0.01 0.03 0.04 -0.04 7.03 7.07 1obgA1 ASN 276 HD22 0.01 -0.02 0.08 -0.04 7.74 7.77 1obgA1 GLY 277 H 0.04 0.22 0.18 -0.55 8.43 8.32 1obgA1 GLY 277 HA2 0.04 0.03 0.29 -0.51 4.01 3.85 1obgA1 GLY 277 HA3 0.03 0.07 0.28 -0.51 4.01 3.88 1obgA1 VAL 278 H 0.08 0.16 -0.14 -0.55 8.24 7.78 1obgA1 VAL 278 HA 0.12 0.12 0.54 -0.75 4.13 4.16 1obgA1 VAL 278 HB 0.14 -0.01 0.04 -0.04 2.12 2.26 1obgA1 VAL 278 HG13 0.36 -0.03 -0.26 -0.04 0.97 0.99 1obgA1 VAL 278 HG23 0.05 0.05 -0.16 -0.04 0.95 0.84 1obgA1 LYS 279 H 0.15 0.24 0.18 -0.55 8.42 8.43 1obgA1 LYS 279 HA 0.06 -0.05 0.87 -0.75 4.32 4.45 1obgA1 LYS 279 HB2 0.05 0.04 0.03 -0.04 1.87 1.95 1obgA1 LYS 279 HB3 0.07 0.02 0.13 -0.04 1.79 1.97 1obgA1 LYS 279 HG2 -0.02 0.16 -0.47 -0.04 1.46 1.09 1obgA1 LYS 279 HG3 0.00 -0.04 -0.02 -0.04 1.46 1.36 1obgA1 LYS 279 HD2 0.02 0.02 -0.02 -0.04 1.69 1.66 1obgA1 LYS 279 HD3 0.01 -0.03 -0.08 -0.04 1.68 1.54 1obgA1 LYS 279 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1obgA1 LYS 279 HE3 -0.03 0.06 -0.05 -0.04 2.99 2.93 1obgA1 MET 280 H -0.01 0.07 0.11 -0.55 8.47 8.09 1obgA1 MET 280 HA -0.54 0.13 0.53 -0.75 4.52 3.89 1obgA1 MET 280 HB2 -0.11 -0.01 0.01 -0.04 2.15 2.01 1obgA1 MET 280 HB3 -0.25 -0.02 -0.03 -0.04 2.03 1.69 1obgA1 MET 280 HG2 0.05 0.02 -0.07 -0.04 2.63 2.59 1obgA1 MET 280 HG3 0.04 -0.03 0.00 -0.04 2.56 2.53 1obgA1 MET 280 HE3 0.01 0.02 -0.22 -0.04 2.10 1.86 1obgA1 PRO 281 HA -0.18 0.15 0.54 -0.51 4.44 4.44 1obgA1 PRO 281 HB2 -0.32 -0.18 0.01 -0.04 2.28 1.75 1obgA1 PRO 281 HB3 -0.21 0.12 0.14 -0.04 2.02 2.02 1obgA1 PRO 281 HG2 -1.16 -0.00 0.08 -0.04 2.03 0.91 1obgA1 PRO 281 HG3 -0.63 0.15 0.10 -0.04 2.03 1.61 1obgA1 PRO 281 HD2 -1.53 0.02 0.22 -0.04 3.68 2.34 1obgA1 PRO 281 HD3 -1.60 0.34 0.26 -0.04 3.65 2.61 1obgA1 GLN 282 H -0.11 0.21 0.18 -0.55 8.47 8.19 1obgA1 GLN 282 HA -0.09 0.13 0.29 -0.75 4.36 3.93 1obgA1 GLN 282 HB2 -0.06 0.07 0.16 -0.04 2.15 2.27 1obgA1 GLN 282 HB3 -0.07 -0.01 0.10 -0.04 2.02 2.00 1obgA1 GLN 282 HG2 -0.04 0.05 0.01 -0.04 2.40 2.38 1obgA1 GLN 282 HG3 -0.06 -0.03 -0.09 -0.04 2.39 2.17 1obgA1 GLN 282 HE21 -0.03 0.04 0.03 -0.04 6.97 6.97 1obgA1 GLN 282 HE22 -0.04 0.00 0.05 -0.04 7.69 7.66 1obgA1 ASP 283 H -0.14 0.10 -0.19 -0.55 8.40 7.63 1obgA1 ASP 283 HA -0.12 0.10 0.44 -0.75 4.63 4.31 1obgA1 ASP 283 HB2 -0.11 0.06 0.07 -0.04 2.71 2.69 1obgA1 ASP 283 HB3 -0.10 0.01 0.07 -0.04 2.70 2.65 1obgA1 ILE 284 H -0.26 0.15 -0.32 -0.55 8.25 7.28 1obgA1 ILE 284 HA -0.15 0.05 0.54 -0.75 4.18 3.86 1obgA1 ILE 284 HB -0.39 0.17 0.07 -0.04 1.89 1.70 1obgA1 ILE 284 HG12 -0.54 -0.06 0.01 -0.04 1.49 0.86 1obgA1 ILE 284 HG13 -0.76 0.05 0.01 -0.04 1.21 0.46 1obgA1 ILE 284 HG23 -0.06 -0.01 -0.18 -0.04 0.93 0.63 1obgA1 ILE 284 HD13 -0.05 0.00 -0.12 -0.04 0.88 0.68 1obgA1 VAL 285 H -0.15 0.48 -0.18 -0.55 8.24 7.85 1obgA1 VAL 285 HA -0.04 0.01 0.37 -0.75 4.13 3.71 1obgA1 VAL 285 HB -0.07 0.09 0.16 -0.04 2.12 2.26 1obgA1 VAL 285 HG13 -0.02 -0.01 -0.03 -0.04 0.97 0.87 1obgA1 VAL 285 HG23 -0.07 0.03 -0.08 -0.04 0.95 0.79 1obgA1 ASP 286 H -0.09 0.56 -0.09 -0.55 8.40 8.22 1obgA1 ASP 286 HA -0.05 0.04 0.34 -0.75 4.63 4.20 1obgA1 ASP 286 HB2 -0.10 0.02 0.16 -0.04 2.71 2.74 1obgA1 ASP 286 HB3 -0.07 -0.01 0.01 -0.04 2.70 2.59 1obgA1 ARG 287 H -0.17 0.49 -0.15 -0.55 8.46 8.08 1obgA1 ARG 287 HA -0.24 0.04 0.48 -0.75 4.34 3.87 1obgA1 ARG 287 HB2 -0.44 0.05 0.17 -0.04 1.90 1.64 1obgA1 ARG 287 HB3 -1.14 -0.06 0.05 -0.04 1.80 0.61 1obgA1 ARG 287 HG2 -0.34 -0.03 0.05 -0.04 1.67 1.30 1obgA1 ARG 287 HG3 -0.27 0.23 0.15 -0.04 1.67 1.73 1obgA1 ARG 287 HD2 -0.29 -0.03 -0.03 -0.04 3.22 2.83 1obgA1 ARG 287 HD3 -0.84 -0.05 0.00 -0.04 3.22 2.29 1obgA1 THR 288 H -0.05 0.57 -0.15 -0.55 8.28 8.11 1obgA1 THR 288 HA 0.09 0.07 0.58 -0.75 4.39 4.38 1obgA1 THR 288 HB 0.07 0.10 0.16 -0.04 4.32 4.61 1obgA1 THR 288 HG23 0.14 0.04 -0.01 -0.04 1.22 1.34 1obgA1 ARG 289 H 0.02 0.73 0.05 -0.55 8.46 8.71 1obgA1 ARG 289 HA 0.17 -0.03 0.49 -0.75 4.34 4.21 1obgA1 ARG 289 HB2 0.02 0.01 0.14 -0.04 1.90 2.03 1obgA1 ARG 289 HB3 -0.01 0.09 0.17 -0.04 1.80 2.01 1obgA1 ARG 289 HG2 -0.04 -0.05 -0.17 -0.04 1.67 1.36 1obgA1 ARG 289 HG3 -0.03 0.02 0.02 -0.04 1.67 1.64 1obgA1 ARG 289 HD2 -0.00 -0.05 0.03 -0.04 3.22 3.16 1obgA1 ARG 289 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 1obgA1 ALA 290 H -0.03 0.55 -0.21 -0.55 8.40 8.16 1obgA1 ALA 290 HA -0.03 -0.00 0.38 -0.75 4.34 3.93 1obgA1 ALA 290 HB3 -0.05 0.04 0.12 -0.04 1.41 1.48 1obgA1 LYS 291 H -0.03 0.39 -0.28 -0.55 8.42 7.95 1obgA1 LYS 291 HA -0.02 0.03 0.51 -0.75 4.32 4.08 1obgA1 LYS 291 HB2 -0.21 0.15 0.25 -0.04 1.87 2.02 1obgA1 LYS 291 HB3 -0.16 -0.07 0.04 -0.04 1.79 1.57 1obgA1 LYS 291 HG2 0.14 0.19 0.22 -0.04 1.46 1.98 1obgA1 LYS 291 HG3 -0.04 0.10 0.20 -0.04 1.46 1.69 1obgA1 LYS 291 HD2 -0.06 -0.09 -0.02 -0.04 1.69 1.49 1obgA1 LYS 291 HD3 0.12 -0.02 0.05 -0.04 1.68 1.79 1obgA1 LYS 291 HE2 -0.53 0.24 0.13 -0.04 2.99 2.80 1obgA1 LYS 291 HE3 -0.39 -0.06 0.05 -0.04 2.99 2.55 1obgA1 TYR 292 H -0.03 0.45 -0.03 -0.55 8.29 8.13 1obgA1 TYR 292 HA 0.06 -0.00 0.55 -0.75 4.56 4.42 1obgA1 TYR 292 HB2 -0.09 0.16 0.18 -0.04 3.06 3.27 1obgA1 TYR 292 HB3 -0.10 -0.03 0.03 -0.04 2.98 2.83 1obgA1 TYR 292 HD2 -0.02 0.02 0.01 -0.04 7.15 7.11 1obgA1 TYR 292 HE2 -0.04 -0.06 -0.05 -0.04 6.85 6.67 1obgA1 ILE 293 H -0.01 0.55 -0.11 -0.55 8.25 8.13 1obgA1 ILE 293 HA -0.20 0.03 0.51 -0.75 4.18 3.76 1obgA1 ILE 293 HB -0.07 0.14 0.16 -0.04 1.89 2.08 1obgA1 ILE 293 HG12 -1.03 -0.04 0.01 -0.04 1.49 0.40 1obgA1 ILE 293 HG13 -0.36 0.04 0.02 -0.04 1.21 0.87 1obgA1 ILE 293 HG23 0.02 -0.02 -0.10 -0.04 0.93 0.79 1obgA1 ILE 293 HD13 -0.12 -0.01 -0.09 -0.04 0.88 0.62 1obgA1 GLU 294 H 0.06 0.56 -0.07 -0.55 8.60 8.59 1obgA1 GLU 294 HA 0.09 0.01 0.48 -0.75 4.29 4.11 1obgA1 GLU 294 HB2 0.05 0.06 0.16 -0.04 2.09 2.32 1obgA1 GLU 294 HB3 0.13 0.04 0.20 -0.04 1.99 2.32 1obgA1 GLU 294 HG2 0.19 0.01 -0.13 -0.04 2.34 2.37 1obgA1 GLU 294 HG3 0.08 -0.01 0.06 -0.04 2.34 2.42 1obgA1 ALA 295 H 0.23 0.62 -0.12 -0.55 8.40 8.59 1obgA1 ALA 295 HA 0.05 0.02 0.44 -0.75 4.34 4.10 1obgA1 ALA 295 HB3 0.20 0.01 0.10 -0.04 1.41 1.68 1obgA1 TYR 296 H 0.19 0.46 -0.22 -0.55 8.29 8.17 1obgA1 TYR 296 HA -0.06 0.01 0.42 -0.75 4.56 4.17 1obgA1 TYR 296 HB2 -0.05 -0.02 0.14 -0.04 3.06 3.08 1obgA1 TYR 296 HB3 -0.07 0.12 0.25 -0.04 2.98 3.24 1obgA1 TYR 296 HD2 0.04 0.02 -0.05 -0.04 7.15 7.11 1obgA1 TYR 296 HE2 0.16 -0.00 -0.23 -0.04 6.85 6.74 1obgA1 GLU 297 H 0.13 0.58 0.00 -0.55 8.60 8.76 1obgA1 GLU 297 HA -0.15 0.23 0.46 -0.75 4.29 4.07 1obgA1 GLU 297 HB2 0.07 0.01 0.17 -0.04 2.09 2.30 1obgA1 GLU 297 HB3 0.04 -0.03 0.01 -0.04 1.99 1.98 1obgA1 GLU 297 HG2 0.28 0.13 0.20 -0.04 2.34 2.91 1obgA1 GLU 297 HG3 0.30 0.14 0.14 -0.04 2.34 2.87 1obgA1 THR 298 H -0.03 0.57 -0.12 -0.55 8.28 8.15 1obgA1 THR 298 HA -0.08 0.02 0.46 -0.75 4.39 4.03 1obgA1 THR 298 HB -0.06 0.03 0.18 -0.04 4.32 4.43 1obgA1 THR 298 HG23 -0.09 -0.02 -0.09 -0.04 1.22 0.97 1obgA1 LEU 299 H -0.23 0.53 -0.08 -0.55 8.37 8.04 1obgA1 LEU 299 HA -0.28 0.07 0.36 -0.75 4.35 3.74 1obgA1 LEU 299 HB2 -0.39 0.06 0.14 -0.04 1.64 1.41 1obgA1 LEU 299 HB3 -0.59 -0.04 0.03 -0.04 1.64 1.00 1obgA1 LEU 299 HG -0.14 0.03 0.06 -0.04 1.64 1.55 1obgA1 LEU 299 HD13 0.18 -0.03 -0.02 -0.04 0.93 1.01 1obgA1 LEU 299 HD23 -0.08 -0.00 -0.01 -0.04 0.89 0.76 1obgA1 THR 300 H -0.53 0.36 -0.18 -0.55 8.28 7.39 1obgA1 THR 300 HA -1.06 0.07 0.54 -0.75 4.39 3.19 1obgA1 THR 300 HB -0.88 0.55 0.29 -0.04 4.32 4.24 1obgA1 THR 300 HG23 -0.70 -0.02 -0.03 -0.04 1.22 0.42 1obgA1 GLY 301 H -0.25 0.47 -0.16 -0.55 8.43 7.93 1obgA1 GLY 301 HA2 -0.09 0.05 0.35 -0.51 4.01 3.81 1obgA1 GLY 301 HA3 -0.07 0.04 0.63 -0.51 4.01 4.10 1obgA1 SER 302 H -0.23 0.03 -0.38 -0.55 8.46 7.34 1obgA1 SER 302 HA 0.02 0.10 0.68 -0.75 4.49 4.53 1obgA1 SER 302 HB2 -0.10 -0.04 -0.05 -0.04 3.95 3.72 1obgA1 SER 302 HB3 0.15 0.06 -0.09 -0.04 3.93 4.01 1obgA1 LYS 303 H 0.08 0.13 0.13 -0.55 8.42 8.21 1obgA1 LYS 303 HA 0.17 0.12 0.82 -0.75 4.32 4.67 1obgA1 LYS 303 HB2 0.08 -0.01 0.03 -0.04 1.87 1.92 1obgA1 LYS 303 HB3 0.11 -0.00 0.00 -0.04 1.79 1.86 1obgA1 LYS 303 HG2 0.05 0.06 -0.11 -0.04 1.46 1.42 1obgA1 LYS 303 HG3 0.06 -0.02 -0.02 -0.04 1.46 1.43 1obgA1 LYS 303 HD2 0.09 -0.04 0.02 -0.04 1.69 1.72 1obgA1 LYS 303 HD3 0.07 0.07 -0.08 -0.04 1.68 1.70 1obgA1 LYS 303 HE2 0.04 -0.03 -0.03 -0.04 2.99 2.93 1obgA1 LYS 303 HE3 0.05 -0.04 -0.03 -0.04 2.99 2.93 1obgA1 TRP 304 H 0.38 0.11 0.15 -0.55 7.97 8.06 1obgA1 TRP 304 HA 0.10 0.13 0.52 -0.75 4.62 4.62 1obgA1 TRP 304 HB2 0.12 0.05 0.07 -0.04 3.23 3.42 1obgA1 TRP 304 HB3 0.07 -0.05 0.18 -0.04 3.23 3.38 1obgA1 TRP 304 HD1 0.01 -0.02 -0.12 -0.04 7.22 7.06 1obgA1 TRP 304 HE1 -0.01 -0.01 -0.08 -0.04 10.20 10.05 1obgA1 TRP 304 HE3 -0.29 0.04 -0.03 -0.04 7.59 7.27 1obgA1 TRP 304 HZ2 -0.04 -0.02 -0.03 -0.04 7.44 7.31 1obgA1 TRP 304 HZ3 -0.26 0.02 -0.05 -0.04 7.13 6.79 1obgA1 TRP 304 HH2 -0.09 -0.02 -0.02 -0.04 7.19 7.02 1obgA1 SER 305 H 0.26 0.21 0.14 -0.55 8.46 8.53 1obgA1 SER 305 HA -0.05 0.13 0.30 -0.75 4.49 4.11 1obgA1 SER 305 HB2 -0.41 0.16 -0.11 -0.04 3.95 3.55 1obgA1 SER 305 HB3 0.06 0.02 -0.08 -0.04 3.93 3.89 1obgA1 HIS 306 H 0.12 0.14 0.03 -0.55 8.41 8.16 1obgA1 HIS 306 HA 0.04 0.18 0.37 -0.75 4.63 4.46 1obgA1 HIS 306 HB2 0.01 0.03 0.05 -0.04 3.26 3.31 1obgA1 HIS 306 HB3 0.01 0.00 0.09 -0.04 3.20 3.26 1obgA1 HIS 306 HD2 0.01 -0.01 0.02 -0.04 6.97 6.95 1obgA1 HIS 306 HE1 0.01 0.01 0.01 -0.04 7.75 7.74