============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. HIS 3 0.900 -80.464 77.324 -16.515 -99.200 -91.000 TYR 7 0.840 -77.684 71.946 -2.483 -99.200 -91.000 PHE 8 1.000 -70.943 67.460 -6.820 -99.200 -91.000 TYR 22 0.840 -72.318 67.540 6.409 -99.200 -91.000 TYR 27 0.840 -70.437 72.494 -6.978 -99.200 -91.000 PHE 33 1.000 -76.376 77.601 -4.830 -99.200 -91.000 PHE 36 1.000 -71.927 73.419 7.945 -99.200 -91.000 TYR 45 0.840 -75.659 75.688 3.325 -99.200 -91.000 TRP 51 1.040 -75.206 84.639 -8.289 -99.200 -91.000 TRP6 51 1.020 -76.538 82.798 -7.636 -99.200 -91.000 TYR 59 0.840 -80.985 80.221 1.559 -99.200 -91.000 TRP 60 1.040 -77.691 83.671 3.983 -99.200 -91.000 TRP6 60 1.020 -76.619 82.267 2.423 -99.200 -91.000 PHE 74 1.000 -73.975 62.671 5.445 -99.200 -91.000 TYR 84 0.840 -74.329 48.586 7.091 -99.200 -91.000 TYR 85 0.840 -68.381 48.322 3.400 -99.200 -91.000 HIS 93 0.900 -62.800 53.599 6.894 -99.200 -91.000 TYR 113 0.840 -78.327 64.541 -10.524 -99.200 -91.000 TYR 116 0.840 -76.680 58.457 -0.257 -99.200 -91.000 TYR 118 0.840 -67.311 53.407 3.926 -99.200 -91.000 TYR 123 0.840 -73.284 51.859 0.990 -99.200 -91.000 TRP 133 1.040 -83.518 53.022 -2.946 -99.200 -91.000 TRP6 133 1.020 -82.469 55.121 -2.636 -99.200 -91.000 HIS 145 0.900 -83.172 44.441 0.722 -99.200 -91.000 TRP 147 1.040 -81.683 54.292 3.198 -99.200 -91.000 TRP6 147 1.020 -80.115 55.406 1.819 -99.200 -91.000 TYR 159 0.840 -84.487 68.130 -2.338 -99.200 -91.000 TRP 167 1.040 -85.767 75.600 -1.941 -99.200 -91.000 TRP6 167 1.020 -85.464 77.657 -0.847 -99.200 -91.000 TYR 171 0.840 -81.148 78.392 -4.418 -99.200 -91.000 HIS 188 0.900 -50.293 82.024 -27.366 -99.200 -91.000 HIS 191 0.900 -41.464 76.301 -34.960 -99.200 -91.000 HIS 192 0.900 -42.879 75.145 -27.974 -99.200 -91.000 TRP 204 1.040 -49.806 77.657 -25.695 -99.200 -91.000 TRP6 204 1.020 -49.545 77.014 -23.454 -99.200 -91.000 PHE 208 1.000 -60.708 77.943 -22.119 -99.200 -91.000 TYR 209 0.840 -67.189 80.729 -16.325 -99.200 -91.000 TRP 217 1.040 -52.861 71.507 -33.675 -99.200 -91.000 TRP6 217 1.020 -51.890 73.265 -34.892 -99.200 -91.000 PHE 241 1.000 -62.271 76.784 -15.809 -99.200 -91.000 TRP 244 1.040 -50.586 72.783 -23.475 -99.200 -91.000 TRP6 244 1.020 -49.810 70.713 -24.333 -99.200 -91.000 TYR 256 0.840 -47.671 71.981 -46.886 -99.200 -91.000 TYR 257 0.840 -49.380 70.067 -40.276 -99.200 -91.000 HIS 260 0.900 -59.913 74.831 -37.934 -99.200 -91.000 TYR 262 0.840 -64.328 73.740 -33.616 -99.200 -91.000 HIS 263 0.900 -65.709 79.262 -24.518 -99.200 -91.000 TRP 274 1.040 -44.675 78.993 -36.948 -99.200 -91.000 TRP6 274 1.020 -44.276 80.161 -34.947 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wbzA1 GLY 1 HA2 -0.03 -0.14 0.15 -0.51 4.01 3.49 1wbzA1 GLY 1 HA3 -0.08 -0.02 0.21 -0.51 4.01 3.61 1wbzA1 PRO 2 HA -0.03 0.07 0.32 -0.51 4.44 4.30 1wbzA1 PRO 2 HB2 -0.04 0.04 0.07 -0.04 2.28 2.31 1wbzA1 PRO 2 HB3 -0.03 -0.09 0.15 -0.04 2.02 2.01 1wbzA1 PRO 2 HG2 -0.09 0.03 -0.01 -0.04 2.03 1.91 1wbzA1 PRO 2 HG3 -0.05 -0.02 0.04 -0.04 2.03 1.97 1wbzA1 PRO 2 HD2 -0.11 0.14 0.14 -0.04 3.68 3.81 1wbzA1 PRO 2 HD3 -0.06 0.04 0.16 -0.04 3.65 3.74 1wbzA1 HIS 3 H 0.05 0.53 0.33 -0.55 8.41 8.77 1wbzA1 HIS 3 HA 0.03 0.10 0.71 -0.75 4.63 4.71 1wbzA1 HIS 3 HB2 0.01 -0.02 -0.06 -0.04 3.26 3.16 1wbzA1 HIS 3 HB3 0.02 -0.08 0.10 -0.04 3.20 3.19 1wbzA1 HIS 3 HD2 -0.01 0.02 -0.19 -0.04 6.97 6.74 1wbzA1 HIS 3 HE1 -0.02 -0.04 -0.06 -0.04 7.75 7.59 1wbzA1 SER 4 H 0.16 0.15 0.30 -0.55 8.46 8.52 1wbzA1 SER 4 HA 0.12 0.31 0.99 -0.75 4.49 5.16 1wbzA1 SER 4 HB2 0.20 0.04 -0.00 -0.04 3.95 4.15 1wbzA1 SER 4 HB3 0.13 -0.00 -0.11 -0.04 3.93 3.90 1wbzA1 LEU 5 H 0.14 0.64 0.38 -0.55 8.37 8.98 1wbzA1 LEU 5 HA 0.14 0.32 0.85 -0.75 4.35 4.91 1wbzA1 LEU 5 HB2 0.19 0.01 0.13 -0.04 1.64 1.94 1wbzA1 LEU 5 HB3 0.18 -0.04 0.22 -0.04 1.64 1.96 1wbzA1 LEU 5 HG 0.32 -0.04 -0.16 -0.04 1.64 1.72 1wbzA1 LEU 5 HD13 0.30 0.02 -0.03 -0.04 0.93 1.19 1wbzA1 LEU 5 HD23 0.45 -0.02 -0.02 -0.04 0.89 1.27 1wbzA1 ARG 6 H 0.15 0.64 0.34 -0.55 8.46 9.04 1wbzA1 ARG 6 HA 0.32 0.24 1.05 -0.75 4.34 5.20 1wbzA1 ARG 6 HB2 0.38 -0.00 -0.02 -0.04 1.90 2.21 1wbzA1 ARG 6 HB3 0.53 -0.01 -0.11 -0.04 1.80 2.17 1wbzA1 ARG 6 HG2 0.52 -0.03 -0.20 -0.04 1.67 1.92 1wbzA1 ARG 6 HG3 0.33 -0.04 -0.44 -0.04 1.67 1.48 1wbzA1 ARG 6 HD2 0.17 0.08 -0.15 -0.04 3.22 3.28 1wbzA1 ARG 6 HD3 0.34 -0.03 -0.15 -0.04 3.22 3.34 1wbzA1 TYR 7 H 0.41 0.72 0.39 -0.55 8.29 9.26 1wbzA1 TYR 7 HA 0.40 0.27 1.01 -0.75 4.56 5.48 1wbzA1 TYR 7 HB2 0.20 -0.02 0.12 -0.04 3.06 3.32 1wbzA1 TYR 7 HB3 0.19 -0.02 -0.08 -0.04 2.98 3.02 1wbzA1 TYR 7 HD2 0.23 0.02 -0.21 -0.04 7.15 7.15 1wbzA1 TYR 7 HE2 0.23 -0.01 -0.13 -0.04 6.85 6.90 1wbzA1 PHE 8 H 0.61 0.86 0.36 -0.55 8.34 9.61 1wbzA1 PHE 8 HA 0.12 0.29 1.08 -0.75 4.62 5.36 1wbzA1 PHE 8 HB2 0.30 0.01 0.20 -0.04 3.15 3.62 1wbzA1 PHE 8 HB3 0.11 0.00 0.01 -0.04 3.06 3.14 1wbzA1 PHE 8 HD2 0.12 -0.07 -0.28 -0.04 7.28 7.01 1wbzA1 PHE 8 HE2 -0.06 -0.01 -0.13 -0.04 7.38 7.14 1wbzA1 PHE 8 HZ -0.15 0.01 -0.11 -0.04 7.32 7.03 1wbzA1 VAL 9 H 0.05 0.67 0.40 -0.55 8.24 8.80 1wbzA1 VAL 9 HA -0.12 0.33 1.14 -0.75 4.13 4.73 1wbzA1 VAL 9 HB -0.00 -0.07 0.14 -0.04 2.12 2.15 1wbzA1 VAL 9 HG13 -0.56 0.01 -0.16 -0.04 0.97 0.21 1wbzA1 VAL 9 HG23 0.04 -0.01 -0.16 -0.04 0.95 0.78 1wbzA1 THR 10 H -0.25 0.68 0.40 -0.55 8.28 8.55 1wbzA1 THR 10 HA -0.02 0.29 1.03 -0.75 4.39 4.93 1wbzA1 THR 10 HB -0.07 -0.06 0.12 -0.04 4.32 4.28 1wbzA1 THR 10 HG23 0.01 -0.00 -0.12 -0.04 1.22 1.06 1wbzA1 ALA 11 H 0.06 0.71 0.37 -0.55 8.40 8.98 1wbzA1 ALA 11 HA 0.05 0.41 1.05 -0.75 4.34 5.09 1wbzA1 ALA 11 HB3 0.25 -0.02 0.03 -0.04 1.41 1.63 1wbzA1 VAL 12 H 0.08 0.64 0.27 -0.55 8.24 8.67 1wbzA1 VAL 12 HA 0.07 0.30 1.17 -0.75 4.13 4.92 1wbzA1 VAL 12 HB 0.03 -0.06 0.15 -0.04 2.12 2.19 1wbzA1 VAL 12 HG13 0.01 0.04 -0.12 -0.04 0.97 0.86 1wbzA1 VAL 12 HG23 0.01 -0.00 -0.20 -0.04 0.95 0.72 1wbzA1 SER 13 H 0.09 0.49 0.35 -0.55 8.46 8.84 1wbzA1 SER 13 HA 0.07 0.04 0.69 -0.75 4.49 4.54 1wbzA1 SER 13 HB2 0.08 0.06 0.08 -0.04 3.95 4.13 1wbzA1 SER 13 HB3 0.12 -0.02 0.11 -0.04 3.93 4.09 1wbzA1 ARG 14 H 0.04 0.16 -0.05 -0.55 8.46 8.05 1wbzA1 ARG 14 HA 0.01 0.16 0.72 -0.75 4.34 4.48 1wbzA1 ARG 14 HB2 0.02 0.10 -0.10 -0.04 1.90 1.87 1wbzA1 ARG 14 HB3 0.01 -0.02 -0.03 -0.04 1.80 1.71 1wbzA1 ARG 14 HG2 0.01 0.05 -0.31 -0.04 1.67 1.38 1wbzA1 ARG 14 HG3 0.03 0.01 -0.35 -0.04 1.67 1.31 1wbzA1 ARG 14 HD2 0.00 -0.01 -0.11 -0.04 3.22 3.07 1wbzA1 ARG 14 HD3 0.01 -0.06 -0.10 -0.04 3.22 3.02 1wbzA1 PRO 15 HA 0.02 -0.02 0.30 -0.51 4.44 4.23 1wbzA1 PRO 15 HB2 0.02 0.07 0.06 -0.04 2.28 2.39 1wbzA1 PRO 15 HB3 0.03 0.10 0.14 -0.04 2.02 2.25 1wbzA1 PRO 15 HG2 0.04 0.09 -0.57 -0.04 2.03 1.55 1wbzA1 PRO 15 HG3 0.05 -0.04 -0.07 -0.04 2.03 1.94 1wbzA1 PRO 15 HD2 0.00 0.10 -0.20 -0.04 3.68 3.55 1wbzA1 PRO 15 HD3 0.02 0.05 -0.48 -0.04 3.65 3.20 1wbzA1 GLY 16 H 0.01 0.10 0.21 -0.55 8.43 8.21 1wbzA1 GLY 16 HA2 0.01 -0.03 0.39 -0.51 4.01 3.87 1wbzA1 GLY 16 HA3 0.01 0.11 0.47 -0.51 4.01 4.09 1wbzA1 LEU 17 H 0.01 0.60 -0.38 -0.55 8.37 8.05 1wbzA1 LEU 17 HA 0.00 0.17 0.94 -0.75 4.35 4.71 1wbzA1 LEU 17 HB2 0.00 0.06 -0.05 -0.04 1.64 1.61 1wbzA1 LEU 17 HB3 -0.00 -0.06 0.14 -0.04 1.64 1.67 1wbzA1 LEU 17 HG -0.00 0.11 -0.24 -0.04 1.64 1.48 1wbzA1 LEU 17 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 1wbzA1 LEU 17 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.79 1wbzA1 GLY 18 H 0.01 0.03 0.03 -0.55 8.43 7.96 1wbzA1 GLY 18 HA2 0.01 -0.05 0.26 -0.51 4.01 3.73 1wbzA1 GLY 18 HA3 0.01 0.23 0.87 -0.51 4.01 4.61 1wbzA1 GLU 19 H 0.02 0.10 0.12 -0.55 8.60 8.29 1wbzA1 GLU 19 HA 0.03 0.04 0.45 -0.75 4.29 4.06 1wbzA1 GLU 19 HB2 0.03 0.03 0.10 -0.04 2.09 2.21 1wbzA1 GLU 19 HB3 0.04 0.07 0.13 -0.04 1.99 2.18 1wbzA1 GLU 19 HG2 0.02 -0.07 0.07 -0.04 2.34 2.32 1wbzA1 GLU 19 HG3 0.03 0.02 0.05 -0.04 2.34 2.40 1wbzA1 PRO 20 HA 0.06 0.18 0.67 -0.51 4.44 4.84 1wbzA1 PRO 20 HB2 0.12 -0.01 -0.07 -0.04 2.28 2.27 1wbzA1 PRO 20 HB3 0.11 -0.00 -0.14 -0.04 2.02 1.95 1wbzA1 PRO 20 HG2 0.08 0.01 0.09 -0.04 2.03 2.16 1wbzA1 PRO 20 HG3 0.07 -0.01 0.09 -0.04 2.03 2.14 1wbzA1 PRO 20 HD2 0.06 0.08 0.21 -0.04 3.68 3.99 1wbzA1 PRO 20 HD3 0.05 0.12 0.21 -0.04 3.65 3.99 1wbzA1 ARG 21 H 0.06 0.61 0.31 -0.55 8.46 8.89 1wbzA1 ARG 21 HA 0.07 0.12 0.80 -0.75 4.34 4.58 1wbzA1 ARG 21 HB2 0.02 0.10 0.06 -0.04 1.90 2.03 1wbzA1 ARG 21 HB3 0.02 -0.04 0.14 -0.04 1.80 1.88 1wbzA1 ARG 21 HG2 -0.00 -0.02 -0.26 -0.04 1.67 1.35 1wbzA1 ARG 21 HG3 -0.00 -0.03 -0.01 -0.04 1.67 1.58 1wbzA1 ARG 21 HD2 -0.01 0.06 -0.04 -0.04 3.22 3.19 1wbzA1 ARG 21 HD3 -0.02 -0.01 -0.08 -0.04 3.22 3.07 1wbzA1 TYR 22 H 0.19 0.18 0.17 -0.55 8.29 8.28 1wbzA1 TYR 22 HA -0.01 0.30 1.06 -0.75 4.56 5.16 1wbzA1 TYR 22 HB2 0.05 0.04 -0.03 -0.04 3.06 3.09 1wbzA1 TYR 22 HB3 0.16 -0.03 0.13 -0.04 2.98 3.19 1wbzA1 TYR 22 HD2 0.02 -0.04 -0.19 -0.04 7.15 6.90 1wbzA1 TYR 22 HE2 -0.80 -0.04 -0.18 -0.04 6.85 5.78 1wbzA1 MET 23 H -0.52 0.71 0.38 -0.55 8.47 8.49 1wbzA1 MET 23 HA -0.07 0.30 1.11 -0.75 4.52 5.11 1wbzA1 MET 23 HB2 -0.09 -0.04 -0.07 -0.04 2.15 1.91 1wbzA1 MET 23 HB3 -0.13 -0.04 0.16 -0.04 2.03 1.99 1wbzA1 MET 23 HG2 -0.06 -0.02 -0.15 -0.04 2.63 2.36 1wbzA1 MET 23 HG3 -0.08 0.12 0.11 -0.04 2.56 2.68 1wbzA1 MET 23 HE3 -0.07 -0.01 -0.03 -0.04 2.10 1.96 1wbzA1 GLU 24 H -0.01 0.74 0.40 -0.55 8.60 9.18 1wbzA1 GLU 24 HA -0.05 0.25 0.99 -0.75 4.29 4.73 1wbzA1 GLU 24 HB2 -0.04 0.01 -0.16 -0.04 2.09 1.85 1wbzA1 GLU 24 HB3 0.14 -0.07 0.09 -0.04 1.99 2.11 1wbzA1 GLU 24 HG2 0.22 -0.03 -0.30 -0.04 2.34 2.19 1wbzA1 GLU 24 HG3 0.14 0.03 -0.11 -0.04 2.34 2.36 1wbzA1 VAL 25 H 0.14 0.64 0.30 -0.55 8.24 8.78 1wbzA1 VAL 25 HA -0.13 0.23 1.12 -0.75 4.13 4.59 1wbzA1 VAL 25 HB 0.11 -0.03 0.16 -0.04 2.12 2.31 1wbzA1 VAL 25 HG13 -0.50 0.03 -0.02 -0.04 0.97 0.44 1wbzA1 VAL 25 HG23 -0.05 -0.00 -0.13 -0.04 0.95 0.73 1wbzA1 GLY 26 H -0.25 0.54 0.31 -0.55 8.43 8.48 1wbzA1 GLY 26 HA2 -0.18 0.27 0.98 -0.51 4.01 4.58 1wbzA1 GLY 26 HA3 -0.24 -0.03 0.32 -0.51 4.01 3.54 1wbzA1 TYR 27 H 0.20 0.74 0.39 -0.55 8.29 9.07 1wbzA1 TYR 27 HA 0.29 0.26 0.78 -0.75 4.56 5.13 1wbzA1 TYR 27 HB2 0.06 -0.03 -0.03 -0.04 3.06 3.01 1wbzA1 TYR 27 HB3 0.06 0.04 -0.45 -0.04 2.98 2.58 1wbzA1 TYR 27 HD2 -0.02 0.03 -0.41 -0.04 7.15 6.71 1wbzA1 TYR 27 HE2 -0.23 -0.00 -0.10 -0.04 6.85 6.48 1wbzA1 VAL 28 H 0.21 0.51 0.18 -0.55 8.24 8.59 1wbzA1 VAL 28 HA 0.06 0.31 1.06 -0.75 4.13 4.81 1wbzA1 VAL 28 HB 0.09 0.01 0.12 -0.04 2.12 2.29 1wbzA1 VAL 28 HG13 0.02 0.01 -0.09 -0.04 0.97 0.87 1wbzA1 VAL 28 HG23 -0.70 -0.02 -0.04 -0.04 0.95 0.15 1wbzA1 ASP 29 H 0.13 0.51 0.28 -0.55 8.40 8.78 1wbzA1 ASP 29 HA 0.11 -0.02 0.34 -0.75 4.63 4.31 1wbzA1 ASP 29 HB2 0.15 0.16 0.12 -0.04 2.71 3.09 1wbzA1 ASP 29 HB3 0.09 0.01 0.21 -0.04 2.70 2.97 1wbzA1 ASP 30 H 0.11 0.18 0.10 -0.55 8.40 8.24 1wbzA1 ASP 30 HA 0.07 0.31 0.85 -0.75 4.63 5.11 1wbzA1 ASP 30 HB2 0.00 -0.03 0.07 -0.04 2.71 2.72 1wbzA1 ASP 30 HB3 -0.05 -0.03 0.15 -0.04 2.70 2.73 1wbzA1 THR 31 H 0.25 0.53 -0.41 -0.55 8.28 8.09 1wbzA1 THR 31 HA 0.27 0.08 0.69 -0.75 4.39 4.68 1wbzA1 THR 31 HB 0.28 0.15 0.19 -0.04 4.32 4.90 1wbzA1 THR 31 HG23 0.26 0.03 -0.08 -0.04 1.22 1.39 1wbzA1 GLU 32 H 0.18 0.14 0.16 -0.55 8.60 8.54 1wbzA1 GLU 32 HA -0.48 0.21 0.62 -0.75 4.29 3.89 1wbzA1 GLU 32 HB2 -0.28 -0.01 0.11 -0.04 2.09 1.86 1wbzA1 GLU 32 HB3 -0.06 0.00 0.15 -0.04 1.99 2.03 1wbzA1 GLU 32 HG2 -0.21 -0.05 -0.29 -0.04 2.34 1.75 1wbzA1 GLU 32 HG3 -0.43 0.10 0.09 -0.04 2.34 2.06 1wbzA1 PHE 33 H -0.06 0.49 0.44 -0.55 8.34 8.66 1wbzA1 PHE 33 HA -0.27 0.14 0.73 -0.75 4.62 4.46 1wbzA1 PHE 33 HB2 -0.62 -0.08 0.09 -0.04 3.15 2.51 1wbzA1 PHE 33 HB3 0.01 0.12 -0.11 -0.04 3.06 3.04 1wbzA1 PHE 33 HD2 -0.23 0.04 -0.21 -0.04 7.28 6.84 1wbzA1 PHE 33 HE2 -0.65 -0.01 -0.20 -0.04 7.38 6.49 1wbzA1 PHE 33 HZ -0.09 0.00 -0.13 -0.04 7.32 7.06 1wbzA1 VAL 34 H -0.59 0.30 0.37 -0.55 8.24 7.77 1wbzA1 VAL 34 HA -0.26 0.26 0.72 -0.75 4.13 4.10 1wbzA1 VAL 34 HB -0.19 0.01 0.05 -0.04 2.12 1.95 1wbzA1 VAL 34 HG13 -0.11 0.00 -0.15 -0.04 0.97 0.68 1wbzA1 VAL 34 HG23 -0.52 -0.04 -0.09 -0.04 0.95 0.26 1wbzA1 ARG 35 H -0.33 0.50 0.30 -0.55 8.46 8.38 1wbzA1 ARG 35 HA -0.26 0.29 0.95 -0.75 4.34 4.57 1wbzA1 ARG 35 HB2 -0.22 0.04 -0.23 -0.04 1.90 1.45 1wbzA1 ARG 35 HB3 -0.20 0.01 -0.02 -0.04 1.80 1.55 1wbzA1 ARG 35 HG2 -0.16 -0.05 -0.19 -0.04 1.67 1.23 1wbzA1 ARG 35 HG3 -0.14 0.06 0.03 -0.04 1.67 1.57 1wbzA1 ARG 35 HD2 -0.14 -0.00 -0.06 -0.04 3.22 2.98 1wbzA1 ARG 35 HD3 -0.13 0.00 -0.08 -0.04 3.22 2.98 1wbzA1 PHE 36 H -0.12 0.80 0.44 -0.55 8.34 8.92 1wbzA1 PHE 36 HA -0.18 0.25 0.70 -0.75 4.62 4.63 1wbzA1 PHE 36 HB2 -0.29 -0.03 0.01 -0.04 3.15 2.80 1wbzA1 PHE 36 HB3 -0.06 -0.06 0.11 -0.04 3.06 3.01 1wbzA1 PHE 36 HD2 0.16 -0.05 -0.45 -0.04 7.28 6.89 1wbzA1 PHE 36 HE2 0.16 0.06 -0.29 -0.04 7.38 7.26 1wbzA1 PHE 36 HZ 0.06 0.05 -0.18 -0.04 7.32 7.20 1wbzA1 ASP 37 H -0.67 0.30 0.09 -0.55 8.40 7.58 1wbzA1 ASP 37 HA -0.18 0.24 1.01 -0.75 4.63 4.95 1wbzA1 ASP 37 HB2 -0.17 0.04 -0.09 -0.04 2.71 2.45 1wbzA1 ASP 37 HB3 -0.23 0.01 0.15 -0.04 2.70 2.58 1wbzA1 SER 38 H -0.05 0.79 0.33 -0.55 8.46 8.98 1wbzA1 SER 38 HA -0.26 0.07 0.49 -0.75 4.49 4.04 1wbzA1 SER 38 HB2 0.13 0.05 0.19 -0.04 3.95 4.29 1wbzA1 SER 38 HB3 0.34 -0.00 0.21 -0.04 3.93 4.44 1wbzA1 ASP 39 H -0.12 -0.06 -0.43 -0.55 8.40 7.24 1wbzA1 ASP 39 HA -0.04 0.20 0.72 -0.75 4.63 4.76 1wbzA1 ASP 39 HB2 -0.06 -0.09 0.02 -0.04 2.71 2.53 1wbzA1 ASP 39 HB3 -0.05 0.02 -0.04 -0.04 2.70 2.58 1wbzA1 ALA 40 H -0.16 0.15 -0.11 -0.55 8.40 7.73 1wbzA1 ALA 40 HA -0.08 0.05 0.68 -0.75 4.34 4.24 1wbzA1 ALA 40 HB3 -0.13 0.01 0.06 -0.04 1.41 1.30 1wbzA1 GLU 41 H -0.05 0.08 0.07 -0.55 8.60 8.16 1wbzA1 GLU 41 HA -0.03 0.29 0.96 -0.75 4.29 4.75 1wbzA1 GLU 41 HB2 -0.02 0.00 0.07 -0.04 2.09 2.10 1wbzA1 GLU 41 HB3 -0.02 -0.01 -0.03 -0.04 1.99 1.89 1wbzA1 GLU 41 HG2 -0.01 0.12 0.13 -0.04 2.34 2.53 1wbzA1 GLU 41 HG3 -0.01 0.00 0.04 -0.04 2.34 2.33 1wbzA1 ASN 42 H -0.01 0.08 0.08 -0.55 8.53 8.14 1wbzA1 ASN 42 HA 0.02 0.03 0.29 -0.75 4.76 4.34 1wbzA1 ASN 42 HB2 -0.00 -0.06 0.07 -0.04 2.88 2.84 1wbzA1 ASN 42 HB3 -0.01 0.09 0.29 -0.04 2.79 3.11 1wbzA1 ASN 42 HD21 0.03 -0.03 0.01 -0.04 7.03 7.00 1wbzA1 ASN 42 HD22 0.02 -0.02 0.07 -0.04 7.74 7.77 1wbzA1 PRO 43 HA -0.14 0.03 0.32 -0.51 4.44 4.14 1wbzA1 PRO 43 HB2 -0.50 -0.09 -0.14 -0.04 2.28 1.51 1wbzA1 PRO 43 HB3 -0.28 0.19 0.08 -0.04 2.02 1.96 1wbzA1 PRO 43 HG2 0.14 -0.06 0.04 -0.04 2.03 2.11 1wbzA1 PRO 43 HG3 0.02 0.13 0.10 -0.04 2.03 2.23 1wbzA1 PRO 43 HD2 0.03 -0.03 0.14 -0.04 3.68 3.79 1wbzA1 PRO 43 HD3 -0.02 0.26 0.00 -0.04 3.65 3.85 1wbzA1 ARG 44 H -0.11 0.24 0.20 -0.55 8.46 8.23 1wbzA1 ARG 44 HA 0.22 0.06 0.82 -0.75 4.34 4.69 1wbzA1 ARG 44 HB2 0.01 0.16 -0.19 -0.04 1.90 1.85 1wbzA1 ARG 44 HB3 -0.02 -0.02 -0.03 -0.04 1.80 1.69 1wbzA1 ARG 44 HG2 -0.00 0.05 -0.03 -0.04 1.67 1.65 1wbzA1 ARG 44 HG3 0.14 -0.07 0.11 -0.04 1.67 1.81 1wbzA1 ARG 44 HD2 0.01 0.05 -0.05 -0.04 3.22 3.20 1wbzA1 ARG 44 HD3 0.03 -0.06 -0.02 -0.04 3.22 3.13 1wbzA1 TYR 45 H 0.42 0.09 0.16 -0.55 8.29 8.42 1wbzA1 TYR 45 HA 0.28 0.12 0.68 -0.75 4.56 4.88 1wbzA1 TYR 45 HB2 0.16 -0.05 -0.04 -0.04 3.06 3.09 1wbzA1 TYR 45 HB3 0.41 0.00 -0.03 -0.04 2.98 3.32 1wbzA1 TYR 45 HD2 0.15 0.01 -0.17 -0.04 7.15 7.10 1wbzA1 TYR 45 HE2 -0.05 -0.02 -0.13 -0.04 6.85 6.61 1wbzA1 GLU 46 H -0.15 0.34 0.30 -0.55 8.60 8.54 1wbzA1 GLU 46 HA -0.47 0.18 0.88 -0.75 4.29 4.12 1wbzA1 GLU 46 HB2 -0.20 -0.03 0.06 -0.04 2.09 1.88 1wbzA1 GLU 46 HB3 -0.25 0.08 -0.01 -0.04 1.99 1.77 1wbzA1 GLU 46 HG2 -0.11 0.03 -0.59 -0.04 2.34 1.64 1wbzA1 GLU 46 HG3 -0.16 -0.04 0.02 -0.04 2.34 2.12 1wbzA1 PRO 47 HA 0.03 0.14 0.72 -0.51 4.44 4.83 1wbzA1 PRO 47 HB2 -0.15 0.06 -0.06 -0.04 2.28 2.10 1wbzA1 PRO 47 HB3 0.06 0.00 -0.01 -0.04 2.02 2.03 1wbzA1 PRO 47 HG2 -0.32 0.04 0.06 -0.04 2.03 1.77 1wbzA1 PRO 47 HG3 -0.50 0.02 0.03 -0.04 2.03 1.54 1wbzA1 PRO 47 HD2 -0.59 0.12 0.23 -0.04 3.68 3.40 1wbzA1 PRO 47 HD3 -1.76 0.12 0.15 -0.04 3.65 2.13 1wbzA1 ARG 48 H -0.20 0.64 0.16 -0.55 8.46 8.51 1wbzA1 ARG 48 HA -0.16 0.19 0.70 -0.75 4.34 4.32 1wbzA1 ARG 48 HB2 -0.19 -0.10 -0.51 -0.04 1.90 1.05 1wbzA1 ARG 48 HB3 -0.15 0.03 -0.06 -0.04 1.80 1.59 1wbzA1 ARG 48 HG2 -0.21 0.02 -0.55 -0.04 1.67 0.88 1wbzA1 ARG 48 HG3 -0.22 -0.01 -0.44 -0.04 1.67 0.96 1wbzA1 ARG 48 HD2 -0.16 0.14 -0.11 -0.04 3.22 3.05 1wbzA1 ARG 48 HD3 -0.18 -0.02 -0.20 -0.04 3.22 2.79 1wbzA1 ALA 49 H -0.32 0.15 0.20 -0.55 8.40 7.89 1wbzA1 ALA 49 HA -0.22 0.21 0.66 -0.75 4.34 4.23 1wbzA1 ALA 49 HB3 -0.99 0.04 0.13 -0.04 1.41 0.54 1wbzA1 ARG 50 H -0.10 0.25 0.08 -0.55 8.46 8.14 1wbzA1 ARG 50 HA -0.06 0.08 0.35 -0.75 4.34 3.96 1wbzA1 ARG 50 HB2 0.01 0.04 0.15 -0.04 1.90 2.05 1wbzA1 ARG 50 HB3 0.08 0.05 0.01 -0.04 1.80 1.90 1wbzA1 ARG 50 HG2 0.03 0.04 0.02 -0.04 1.67 1.71 1wbzA1 ARG 50 HG3 0.01 -0.02 0.08 -0.04 1.67 1.71 1wbzA1 ARG 50 HD2 -0.01 0.02 0.01 -0.04 3.22 3.19 1wbzA1 ARG 50 HD3 -0.04 -0.01 -0.01 -0.04 3.22 3.12 1wbzA1 TRP 51 H 0.03 0.09 -0.22 -0.55 7.97 7.33 1wbzA1 TRP 51 HA 0.07 0.11 0.47 -0.75 4.62 4.51 1wbzA1 TRP 51 HB2 0.07 0.21 0.01 -0.04 3.23 3.47 1wbzA1 TRP 51 HB3 0.05 0.00 0.13 -0.04 3.23 3.38 1wbzA1 TRP 51 HD1 0.05 -0.01 0.06 -0.04 7.22 7.28 1wbzA1 TRP 51 HE1 0.06 0.08 -0.01 -0.04 10.20 10.29 1wbzA1 TRP 51 HE3 0.11 0.00 -0.51 -0.04 7.59 7.15 1wbzA1 TRP 51 HZ2 0.02 0.07 -0.05 -0.04 7.44 7.43 1wbzA1 TRP 51 HZ3 0.07 -0.04 -0.05 -0.04 7.13 7.07 1wbzA1 TRP 51 HH2 -0.35 -0.04 -0.08 -0.04 7.19 6.68 1wbzA1 MET 52 H -0.39 0.49 -0.29 -0.55 8.47 7.73 1wbzA1 MET 52 HA 0.23 0.13 0.68 -0.75 4.52 4.81 1wbzA1 MET 52 HB2 -0.17 0.13 0.24 -0.04 2.15 2.31 1wbzA1 MET 52 HB3 0.36 -0.05 0.09 -0.04 2.03 2.39 1wbzA1 MET 52 HG2 -1.08 -0.04 0.04 -0.04 2.63 1.52 1wbzA1 MET 52 HG3 -0.04 0.12 0.09 -0.04 2.56 2.70 1wbzA1 MET 52 HE3 -0.15 -0.01 -0.02 -0.04 2.10 1.88 1wbzA1 GLU 53 H 0.10 0.49 -0.17 -0.55 8.60 8.47 1wbzA1 GLU 53 HA 0.28 -0.01 0.47 -0.75 4.29 4.27 1wbzA1 GLU 53 HB2 0.08 0.19 0.14 -0.04 2.09 2.46 1wbzA1 GLU 53 HB3 0.07 -0.04 0.15 -0.04 1.99 2.12 1wbzA1 GLU 53 HG2 -0.07 -0.03 0.05 -0.04 2.34 2.25 1wbzA1 GLU 53 HG3 -0.02 -0.00 0.08 -0.04 2.34 2.36 1wbzA1 GLN 54 H 0.21 0.25 -0.64 -0.55 8.47 7.74 1wbzA1 GLN 54 HA 0.14 0.06 0.57 -0.75 4.36 4.37 1wbzA1 GLN 54 HB2 0.21 0.16 0.08 -0.04 2.15 2.56 1wbzA1 GLN 54 HB3 0.13 -0.04 0.10 -0.04 2.02 2.18 1wbzA1 GLN 54 HG2 0.12 -0.05 0.06 -0.04 2.40 2.50 1wbzA1 GLN 54 HG3 0.18 -0.07 0.03 -0.04 2.39 2.48 1wbzA1 GLN 54 HE21 0.17 0.08 0.14 -0.04 6.97 7.32 1wbzA1 GLN 54 HE22 0.21 -0.10 0.08 -0.04 7.69 7.84 1wbzA1 GLU 55 H 0.28 0.27 -0.36 -0.55 8.60 8.25 1wbzA1 GLU 55 HA 0.01 0.11 0.21 -0.75 4.29 3.86 1wbzA1 GLU 55 HB2 -0.16 0.12 0.15 -0.04 2.09 2.16 1wbzA1 GLU 55 HB3 -0.64 -0.10 -0.03 -0.04 1.99 1.17 1wbzA1 GLU 55 HG2 -0.06 0.05 0.03 -0.04 2.34 2.31 1wbzA1 GLU 55 HG3 -0.89 -0.06 0.02 -0.04 2.34 1.37 1wbzA1 GLY 56 H 0.46 0.09 -0.01 -0.55 8.43 8.43 1wbzA1 GLY 56 HA2 0.25 0.10 0.35 -0.51 4.01 4.20 1wbzA1 GLY 56 HA3 0.16 0.19 0.44 -0.51 4.01 4.30 1wbzA1 PRO 57 HA 0.38 0.06 0.16 -0.51 4.44 4.53 1wbzA1 PRO 57 HB2 0.12 0.04 0.04 -0.04 2.28 2.45 1wbzA1 PRO 57 HB3 0.14 0.06 0.11 -0.04 2.02 2.29 1wbzA1 PRO 57 HG2 0.10 0.08 0.10 -0.04 2.03 2.27 1wbzA1 PRO 57 HG3 0.14 0.07 0.12 -0.04 2.03 2.32 1wbzA1 PRO 57 HD2 0.13 0.14 0.17 -0.04 3.68 4.08 1wbzA1 PRO 57 HD3 0.17 0.16 0.24 -0.04 3.65 4.18 1wbzA1 GLU 58 H 0.14 0.18 -0.27 -0.55 8.60 8.10 1wbzA1 GLU 58 HA 0.08 0.09 0.42 -0.75 4.29 4.13 1wbzA1 GLU 58 HB2 0.10 0.06 0.02 -0.04 2.09 2.23 1wbzA1 GLU 58 HB3 0.07 0.02 0.04 -0.04 1.99 2.07 1wbzA1 GLU 58 HG2 0.07 0.05 0.02 -0.04 2.34 2.43 1wbzA1 GLU 58 HG3 0.07 -0.01 0.00 -0.04 2.34 2.37 1wbzA1 TYR 59 H 0.13 0.37 -0.01 -0.55 8.29 8.23 1wbzA1 TYR 59 HA -0.11 0.05 0.46 -0.75 4.56 4.21 1wbzA1 TYR 59 HB2 -0.14 0.08 0.07 -0.04 3.06 3.04 1wbzA1 TYR 59 HB3 -0.57 0.14 0.02 -0.04 2.98 2.52 1wbzA1 TYR 59 HD2 -1.23 0.01 -0.11 -0.04 7.15 5.78 1wbzA1 TYR 59 HE2 -0.90 0.00 -0.09 -0.04 6.85 5.81 1wbzA1 TRP 60 H 0.09 0.31 -0.28 -0.55 7.97 7.55 1wbzA1 TRP 60 HA -0.03 0.02 0.19 -0.75 4.62 4.05 1wbzA1 TRP 60 HB2 0.09 0.06 -0.02 -0.04 3.23 3.32 1wbzA1 TRP 60 HB3 0.09 0.11 0.00 -0.04 3.23 3.39 1wbzA1 TRP 60 HD1 0.14 -0.08 -0.39 -0.04 7.22 6.84 1wbzA1 TRP 60 HE1 0.11 -0.12 0.01 -0.04 10.20 10.15 1wbzA1 TRP 60 HE3 0.23 -0.03 -0.24 -0.04 7.59 7.51 1wbzA1 TRP 60 HZ2 0.03 0.17 -0.14 -0.04 7.44 7.46 1wbzA1 TRP 60 HZ3 0.26 -0.04 -0.40 -0.04 7.13 6.92 1wbzA1 TRP 60 HH2 0.02 -0.01 -0.10 -0.04 7.19 7.06 1wbzA1 GLU 61 H 0.15 0.35 -0.30 -0.55 8.60 8.26 1wbzA1 GLU 61 HA 0.10 0.06 0.60 -0.75 4.29 4.30 1wbzA1 GLU 61 HB2 0.10 0.09 0.16 -0.04 2.09 2.40 1wbzA1 GLU 61 HB3 0.06 0.06 0.19 -0.04 1.99 2.26 1wbzA1 GLU 61 HG2 0.04 -0.00 -0.00 -0.04 2.34 2.34 1wbzA1 GLU 61 HG3 0.02 -0.03 -0.18 -0.04 2.34 2.11 1wbzA1 ARG 62 H -0.06 0.56 -0.07 -0.55 8.46 8.33 1wbzA1 ARG 62 HA -0.08 0.02 0.53 -0.75 4.34 4.05 1wbzA1 ARG 62 HB2 -0.06 0.06 0.16 -0.04 1.90 2.02 1wbzA1 ARG 62 HB3 -0.21 0.12 0.15 -0.04 1.80 1.83 1wbzA1 ARG 62 HG2 -0.15 -0.06 -0.05 -0.04 1.67 1.37 1wbzA1 ARG 62 HG3 -0.06 -0.02 0.05 -0.04 1.67 1.60 1wbzA1 ARG 62 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.12 1wbzA1 ARG 62 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 1wbzA1 GLU 63 H -0.35 0.53 -0.14 -0.55 8.60 8.09 1wbzA1 GLU 63 HA -0.55 0.05 0.55 -0.75 4.29 3.59 1wbzA1 GLU 63 HB2 -0.53 0.06 0.04 -0.04 2.09 1.62 1wbzA1 GLU 63 HB3 -1.61 -0.06 -0.04 -0.04 1.99 0.24 1wbzA1 GLU 63 HG2 -1.17 0.24 0.01 -0.04 2.34 1.38 1wbzA1 GLU 63 HG3 -1.43 -0.03 -0.10 -0.04 2.34 0.74 1wbzA1 THR 64 H -0.03 0.53 -0.13 -0.55 8.28 8.09 1wbzA1 THR 64 HA 0.10 -0.03 0.50 -0.75 4.39 4.20 1wbzA1 THR 64 HB 0.07 0.14 0.23 -0.04 4.32 4.72 1wbzA1 THR 64 HG23 0.18 -0.00 -0.00 -0.04 1.22 1.35 1wbzA1 GLN 65 H -0.06 0.57 -0.12 -0.55 8.47 8.31 1wbzA1 GLN 65 HA -0.05 0.03 0.45 -0.75 4.36 4.04 1wbzA1 GLN 65 HB2 -0.03 -0.02 0.10 -0.04 2.15 2.15 1wbzA1 GLN 65 HB3 -0.06 0.21 0.22 -0.04 2.02 2.34 1wbzA1 GLN 65 HG2 -0.09 -0.00 -0.52 -0.04 2.40 1.75 1wbzA1 GLN 65 HG3 -0.05 -0.04 -0.06 -0.04 2.39 2.20 1wbzA1 GLN 65 HE21 -0.04 -0.03 0.02 -0.04 6.97 6.88 1wbzA1 GLN 65 HE22 -0.03 -0.01 -0.00 -0.04 7.69 7.60 1wbzA1 LYS 66 H -0.19 0.43 -0.33 -0.55 8.42 7.79 1wbzA1 LYS 66 HA -0.14 0.02 0.38 -0.75 4.32 3.82 1wbzA1 LYS 66 HB2 -0.18 0.04 0.10 -0.04 1.87 1.78 1wbzA1 LYS 66 HB3 -0.30 0.11 0.17 -0.04 1.79 1.73 1wbzA1 LYS 66 HG2 -0.23 -0.01 -0.18 -0.04 1.46 1.00 1wbzA1 LYS 66 HG3 -0.16 -0.07 0.02 -0.04 1.46 1.21 1wbzA1 LYS 66 HD2 -0.18 -0.03 -0.05 -0.04 1.69 1.38 1wbzA1 LYS 66 HD3 -0.15 0.00 -0.02 -0.04 1.68 1.47 1wbzA1 LYS 66 HE2 -0.23 -0.02 -0.05 -0.04 2.99 2.65 1wbzA1 LYS 66 HE3 -0.31 0.08 -0.04 -0.04 2.99 2.68 1wbzA1 ALA 67 H -0.29 0.48 -0.26 -0.55 8.40 7.79 1wbzA1 ALA 67 HA -0.29 -0.01 0.39 -0.75 4.34 3.69 1wbzA1 ALA 67 HB3 -0.77 0.03 0.03 -0.04 1.41 0.66 1wbzA1 LYS 68 H -0.26 0.62 -0.11 -0.55 8.42 8.12 1wbzA1 LYS 68 HA -0.11 0.01 0.49 -0.75 4.32 3.95 1wbzA1 LYS 68 HB2 -0.05 0.11 0.14 -0.04 1.87 2.02 1wbzA1 LYS 68 HB3 -0.01 -0.05 0.05 -0.04 1.79 1.74 1wbzA1 LYS 68 HG2 0.19 -0.04 0.02 -0.04 1.46 1.59 1wbzA1 LYS 68 HG3 0.03 0.09 0.05 -0.04 1.46 1.59 1wbzA1 LYS 68 HD2 0.06 -0.01 -0.11 -0.04 1.69 1.59 1wbzA1 LYS 68 HD3 0.05 -0.06 -0.00 -0.04 1.68 1.63 1wbzA1 LYS 68 HE2 0.19 -0.04 -0.00 -0.04 2.99 3.09 1wbzA1 LYS 68 HE3 0.21 0.18 -0.02 -0.04 2.99 3.32 1wbzA1 GLY 69 H -0.14 0.48 -0.28 -0.55 8.43 7.94 1wbzA1 GLY 69 HA2 -0.07 0.01 0.50 -0.51 4.01 3.93 1wbzA1 GLY 69 HA3 -0.09 0.10 0.28 -0.51 4.01 3.78 1wbzA1 ASN 70 H -0.20 0.55 -0.09 -0.55 8.53 8.24 1wbzA1 ASN 70 HA 0.01 0.01 0.57 -0.75 4.76 4.60 1wbzA1 ASN 70 HB2 -0.36 0.13 0.14 -0.04 2.88 2.74 1wbzA1 ASN 70 HB3 -0.09 -0.07 -0.07 -0.04 2.79 2.52 1wbzA1 ASN 70 HD21 -0.07 -0.06 -0.09 -0.04 7.03 6.77 1wbzA1 ASN 70 HD22 -0.10 -0.00 -0.11 -0.04 7.74 7.49 1wbzA1 GLU 71 H -0.55 0.65 -0.15 -0.55 8.60 8.01 1wbzA1 GLU 71 HA -0.54 -0.04 0.36 -0.75 4.29 3.31 1wbzA1 GLU 71 HB2 -0.29 0.04 0.10 -0.04 2.09 1.90 1wbzA1 GLU 71 HB3 -0.13 0.22 0.16 -0.04 1.99 2.21 1wbzA1 GLU 71 HG2 0.03 -0.01 -0.19 -0.04 2.34 2.12 1wbzA1 GLU 71 HG3 0.12 -0.08 0.01 -0.04 2.34 2.35 1wbzA1 GLN 72 H -0.09 0.44 -0.29 -0.55 8.47 7.99 1wbzA1 GLN 72 HA 0.01 0.03 0.49 -0.75 4.36 4.14 1wbzA1 GLN 72 HB2 -0.02 0.03 0.11 -0.04 2.15 2.23 1wbzA1 GLN 72 HB3 -0.03 0.14 0.16 -0.04 2.02 2.25 1wbzA1 GLN 72 HG2 -0.01 -0.00 -0.02 -0.04 2.40 2.32 1wbzA1 GLN 72 HG3 -0.01 -0.01 -0.31 -0.04 2.39 2.01 1wbzA1 GLN 72 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 1wbzA1 GLN 72 HE22 -0.01 -0.01 -0.06 -0.04 7.69 7.58 1wbzA1 SER 73 H -0.01 0.51 -0.07 -0.55 8.46 8.35 1wbzA1 SER 73 HA -0.02 0.01 0.50 -0.75 4.49 4.22 1wbzA1 SER 73 HB2 0.05 0.09 0.12 -0.04 3.95 4.16 1wbzA1 SER 73 HB3 -0.07 -0.07 0.03 -0.04 3.93 3.78 1wbzA1 PHE 74 H 0.26 0.74 -0.19 -0.55 8.34 8.60 1wbzA1 PHE 74 HA 0.07 -0.04 0.37 -0.75 4.62 4.26 1wbzA1 PHE 74 HB2 0.09 0.17 0.07 -0.04 3.15 3.43 1wbzA1 PHE 74 HB3 0.18 -0.06 -0.06 -0.04 3.06 3.08 1wbzA1 PHE 74 HD2 0.10 0.17 -0.03 -0.04 7.28 7.48 1wbzA1 PHE 74 HE2 0.19 -0.02 -0.13 -0.04 7.38 7.38 1wbzA1 PHE 74 HZ 0.23 -0.01 -0.12 -0.04 7.32 7.38 1wbzA1 ARG 75 H 0.13 0.51 -0.21 -0.55 8.46 8.33 1wbzA1 ARG 75 HA 0.10 -0.02 0.49 -0.75 4.34 4.16 1wbzA1 ARG 75 HB2 0.07 0.01 0.14 -0.04 1.90 2.08 1wbzA1 ARG 75 HB3 0.05 0.21 0.23 -0.04 1.80 2.25 1wbzA1 ARG 75 HG2 0.02 -0.00 -0.27 -0.04 1.67 1.37 1wbzA1 ARG 75 HG3 0.04 -0.06 0.01 -0.04 1.67 1.62 1wbzA1 ARG 75 HD2 0.02 0.03 0.05 -0.04 3.22 3.28 1wbzA1 ARG 75 HD3 0.02 -0.04 -0.00 -0.04 3.22 3.16 1wbzA1 VAL 76 H 0.01 0.43 -0.23 -0.55 8.24 7.90 1wbzA1 VAL 76 HA -0.02 0.01 0.44 -0.75 4.13 3.80 1wbzA1 VAL 76 HB -0.04 0.18 0.19 -0.04 2.12 2.42 1wbzA1 VAL 76 HG13 -0.05 -0.03 -0.07 -0.04 0.97 0.79 1wbzA1 VAL 76 HG23 -0.01 0.04 0.06 -0.04 0.95 0.99 1wbzA1 ASP 77 H -0.06 0.58 -0.04 -0.55 8.40 8.34 1wbzA1 ASP 77 HA -0.15 -0.02 0.37 -0.75 4.63 4.07 1wbzA1 ASP 77 HB2 -0.15 0.08 0.14 -0.04 2.71 2.74 1wbzA1 ASP 77 HB3 -0.17 -0.07 -0.05 -0.04 2.70 2.37 1wbzA1 LEU 78 H 0.02 0.67 -0.18 -0.55 8.37 8.33 1wbzA1 LEU 78 HA -0.01 -0.04 0.42 -0.75 4.35 3.96 1wbzA1 LEU 78 HB2 0.07 0.21 0.13 -0.04 1.64 2.01 1wbzA1 LEU 78 HB3 0.09 -0.04 -0.06 -0.04 1.64 1.59 1wbzA1 LEU 78 HG 0.17 0.03 -0.02 -0.04 1.64 1.77 1wbzA1 LEU 78 HD13 0.16 -0.02 -0.22 -0.04 0.93 0.81 1wbzA1 LEU 78 HD23 0.21 -0.01 -0.14 -0.04 0.89 0.91 1wbzA1 ARG 79 H -0.03 0.45 -0.17 -0.55 8.46 8.15 1wbzA1 ARG 79 HA -0.03 0.03 0.49 -0.75 4.34 4.07 1wbzA1 ARG 79 HB2 -0.05 0.15 0.21 -0.04 1.90 2.17 1wbzA1 ARG 79 HB3 -0.04 -0.06 0.05 -0.04 1.80 1.71 1wbzA1 ARG 79 HG2 0.00 -0.04 0.05 -0.04 1.67 1.64 1wbzA1 ARG 79 HG3 -0.00 0.27 0.12 -0.04 1.67 2.02 1wbzA1 ARG 79 HD2 -0.00 -0.04 0.02 -0.04 3.22 3.16 1wbzA1 ARG 79 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.17 1wbzA1 THR 80 H -0.16 0.58 -0.06 -0.55 8.28 8.09 1wbzA1 THR 80 HA -0.27 -0.02 0.41 -0.75 4.39 3.76 1wbzA1 THR 80 HB -0.36 0.20 0.15 -0.04 4.32 4.27 1wbzA1 THR 80 HG23 -0.63 -0.03 -0.05 -0.04 1.22 0.46 1wbzA1 LEU 81 H -0.32 0.48 -0.25 -0.55 8.37 7.74 1wbzA1 LEU 81 HA -0.48 -0.06 0.36 -0.75 4.35 3.42 1wbzA1 LEU 81 HB2 -0.43 0.15 0.09 -0.04 1.64 1.41 1wbzA1 LEU 81 HB3 -0.95 -0.05 -0.02 -0.04 1.64 0.58 1wbzA1 LEU 81 HG -0.51 0.03 -0.01 -0.04 1.64 1.12 1wbzA1 LEU 81 HD13 -0.53 -0.00 -0.10 -0.04 0.93 0.25 1wbzA1 LEU 81 HD23 -0.65 -0.03 -0.05 -0.04 0.89 0.13 1wbzA1 LEU 82 H -0.14 0.47 -0.22 -0.55 8.37 7.94 1wbzA1 LEU 82 HA -0.04 -0.02 0.48 -0.75 4.35 4.02 1wbzA1 LEU 82 HB2 -0.06 0.29 0.22 -0.04 1.64 2.05 1wbzA1 LEU 82 HB3 -0.02 0.00 -0.06 -0.04 1.64 1.52 1wbzA1 LEU 82 HG 0.01 0.14 -0.26 -0.04 1.64 1.48 1wbzA1 LEU 82 HD13 -0.07 0.01 -0.08 -0.04 0.93 0.75 1wbzA1 LEU 82 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 1wbzA1 GLY 83 H -0.11 0.38 -0.14 -0.55 8.43 8.01 1wbzA1 GLY 83 HA2 -0.00 0.01 0.46 -0.51 4.01 3.97 1wbzA1 GLY 83 HA3 -0.05 0.05 0.34 -0.51 4.01 3.84 1wbzA1 TYR 84 H -0.14 0.50 0.01 -0.55 8.29 8.12 1wbzA1 TYR 84 HA -0.17 -0.00 0.32 -0.75 4.56 3.95 1wbzA1 TYR 84 HB2 -0.29 0.10 0.11 -0.04 3.06 2.94 1wbzA1 TYR 84 HB3 -0.50 -0.15 0.02 -0.04 2.98 2.31 1wbzA1 TYR 84 HD2 -0.13 -0.05 -0.04 -0.04 7.15 6.88 1wbzA1 TYR 84 HE2 -0.13 -0.03 -0.05 -0.04 6.85 6.59 1wbzA1 TYR 85 H 0.14 0.47 -0.35 -0.55 8.29 8.00 1wbzA1 TYR 85 HA 0.06 0.11 0.85 -0.75 4.56 4.82 1wbzA1 TYR 85 HB2 0.04 0.12 0.05 -0.04 3.06 3.23 1wbzA1 TYR 85 HB3 0.08 -0.03 0.10 -0.04 2.98 3.09 1wbzA1 TYR 85 HD2 -0.02 0.18 0.04 -0.04 7.15 7.30 1wbzA1 TYR 85 HE2 -0.03 -0.04 -0.02 -0.04 6.85 6.72 1wbzA1 ASN 86 H 0.06 0.41 -0.26 -0.55 8.53 8.20 1wbzA1 ASN 86 HA 0.04 -0.00 0.36 -0.75 4.76 4.41 1wbzA1 ASN 86 HB2 0.03 0.00 -0.02 -0.04 2.88 2.86 1wbzA1 ASN 86 HB3 0.06 0.08 0.01 -0.04 2.79 2.90 1wbzA1 ASN 86 HD21 0.03 -0.06 0.05 -0.04 7.03 7.01 1wbzA1 ASN 86 HD22 0.04 0.01 0.09 -0.04 7.74 7.84 1wbzA1 GLN 87 H 0.05 0.61 0.08 -0.55 8.47 8.67 1wbzA1 GLN 87 HA 0.07 0.12 0.83 -0.75 4.36 4.64 1wbzA1 GLN 87 HB2 -0.01 -0.02 0.07 -0.04 2.15 2.14 1wbzA1 GLN 87 HB3 0.02 0.03 -0.05 -0.04 2.02 1.97 1wbzA1 GLN 87 HG2 0.10 -0.03 -0.01 -0.04 2.40 2.41 1wbzA1 GLN 87 HG3 0.12 0.19 -0.29 -0.04 2.39 2.37 1wbzA1 GLN 87 HE21 -0.09 -0.06 -0.04 -0.04 6.97 6.74 1wbzA1 GLN 87 HE22 0.04 0.02 -0.02 -0.04 7.69 7.69 1wbzA1 SER 88 H 0.09 0.10 0.15 -0.55 8.46 8.25 1wbzA1 SER 88 HA 0.04 0.13 0.36 -0.75 4.49 4.27 1wbzA1 SER 88 HB2 0.04 0.02 0.12 -0.04 3.95 4.09 1wbzA1 SER 88 HB3 0.05 0.08 0.13 -0.04 3.93 4.15 1wbzA1 LYS 89 H 0.04 0.15 0.16 -0.55 8.42 8.21 1wbzA1 LYS 89 HA 0.06 0.17 0.43 -0.75 4.32 4.23 1wbzA1 LYS 89 HB2 0.03 -0.03 0.13 -0.04 1.87 1.95 1wbzA1 LYS 89 HB3 0.03 0.02 0.10 -0.04 1.79 1.89 1wbzA1 LYS 89 HG2 0.02 0.01 0.06 -0.04 1.46 1.51 1wbzA1 LYS 89 HG3 0.02 0.05 0.00 -0.04 1.46 1.49 1wbzA1 LYS 89 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1wbzA1 LYS 89 HD3 0.01 -0.02 0.03 -0.04 1.68 1.67 1wbzA1 LYS 89 HE2 0.01 0.00 0.02 -0.04 2.99 2.99 1wbzA1 LYS 89 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 1wbzA1 GLY 90 H 0.05 -0.05 -0.46 -0.55 8.43 7.43 1wbzA1 GLY 90 HA2 0.03 0.12 0.43 -0.51 4.01 4.08 1wbzA1 GLY 90 HA3 0.03 -0.03 0.22 -0.51 4.01 3.72 1wbzA1 GLY 91 H 0.09 0.14 -0.19 -0.55 8.43 7.93 1wbzA1 GLY 91 HA2 -0.04 0.10 0.58 -0.51 4.01 4.14 1wbzA1 GLY 91 HA3 -0.05 0.01 0.23 -0.51 4.01 3.69 1wbzA1 SER 92 H -0.15 0.10 0.16 -0.55 8.46 8.01 1wbzA1 SER 92 HA -0.04 0.13 0.69 -0.75 4.49 4.51 1wbzA1 SER 92 HB2 -0.06 0.00 0.14 -0.04 3.95 3.99 1wbzA1 SER 92 HB3 -0.12 -0.09 0.14 -0.04 3.93 3.81 1wbzA1 HIS 93 H 0.06 0.17 0.29 -0.55 8.41 8.38 1wbzA1 HIS 93 HA -0.13 0.16 0.74 -0.75 4.63 4.65 1wbzA1 HIS 93 HB2 0.10 -0.01 -0.01 -0.04 3.26 3.31 1wbzA1 HIS 93 HB3 -0.18 -0.06 0.09 -0.04 3.20 3.00 1wbzA1 HIS 93 HD2 0.05 0.15 -0.31 -0.04 6.97 6.81 1wbzA1 HIS 93 HE1 -0.04 -0.02 -0.04 -0.04 7.75 7.61 1wbzA1 THR 94 H -0.12 0.12 0.26 -0.55 8.28 7.99 1wbzA1 THR 94 HA 0.08 0.46 1.20 -0.75 4.39 5.37 1wbzA1 THR 94 HB -0.04 -0.18 0.11 -0.04 4.32 4.17 1wbzA1 THR 94 HG23 0.04 0.01 -0.18 -0.04 1.22 1.05 1wbzA1 ILE 95 H 0.18 0.73 0.43 -0.55 8.25 9.04 1wbzA1 ILE 95 HA 0.25 0.27 1.02 -0.75 4.18 4.97 1wbzA1 ILE 95 HB 0.40 -0.06 0.17 -0.04 1.89 2.36 1wbzA1 ILE 95 HG12 0.17 0.02 0.03 -0.04 1.49 1.66 1wbzA1 ILE 95 HG13 0.28 -0.05 -0.16 -0.04 1.21 1.24 1wbzA1 ILE 95 HG23 0.35 0.01 -0.05 -0.04 0.93 1.20 1wbzA1 ILE 95 HD13 0.13 0.00 -0.13 -0.04 0.88 0.84 1wbzA1 GLN 96 H 0.19 0.57 0.32 -0.55 8.47 9.01 1wbzA1 GLN 96 HA 0.09 0.39 1.04 -0.75 4.36 5.13 1wbzA1 GLN 96 HB2 0.08 -0.12 0.00 -0.04 2.15 2.07 1wbzA1 GLN 96 HB3 0.04 0.05 -0.01 -0.04 2.02 2.05 1wbzA1 GLN 96 HG2 0.05 0.09 0.03 -0.04 2.40 2.53 1wbzA1 GLN 96 HG3 0.06 -0.03 -0.33 -0.04 2.39 2.05 1wbzA1 GLN 96 HE21 0.05 0.01 -0.10 -0.04 6.97 6.89 1wbzA1 GLN 96 HE22 0.07 0.04 -0.09 -0.04 7.69 7.66 1wbzA1 VAL 97 H 0.02 0.63 0.39 -0.55 8.24 8.73 1wbzA1 VAL 97 HA -0.13 0.40 1.15 -0.75 4.13 4.79 1wbzA1 VAL 97 HB 0.04 -0.07 0.07 -0.04 2.12 2.13 1wbzA1 VAL 97 HG13 -0.43 0.00 -0.11 -0.04 0.97 0.38 1wbzA1 VAL 97 HG23 0.37 0.00 -0.22 -0.04 0.95 1.06 1wbzA1 ILE 98 H -0.15 0.53 0.34 -0.55 8.25 8.42 1wbzA1 ILE 98 HA -0.30 0.34 0.94 -0.75 4.18 4.40 1wbzA1 ILE 98 HB -0.23 -0.08 0.14 -0.04 1.89 1.68 1wbzA1 ILE 98 HG12 -1.54 0.06 0.01 -0.04 1.49 -0.03 1wbzA1 ILE 98 HG13 -0.41 -0.08 -0.32 -0.04 1.21 0.36 1wbzA1 ILE 98 HG23 -0.37 0.00 -0.18 -0.04 0.93 0.34 1wbzA1 ILE 98 HD13 -0.33 0.00 -0.09 -0.04 0.88 0.42 1wbzA1 SER 99 H 0.14 0.58 0.29 -0.55 8.46 8.91 1wbzA1 SER 99 HA 0.22 0.26 0.99 -0.75 4.49 5.20 1wbzA1 SER 99 HB2 0.09 -0.03 -0.04 -0.04 3.95 3.92 1wbzA1 SER 99 HB3 0.21 0.01 0.13 -0.04 3.93 4.24 1wbzA1 GLY 100 H 0.14 0.57 0.41 -0.55 8.43 9.00 1wbzA1 GLY 100 HA2 0.25 0.00 0.47 -0.51 4.01 4.22 1wbzA1 GLY 100 HA3 0.28 0.18 0.78 -0.51 4.01 4.74 1wbzA1 CYS 101 H 0.04 0.62 0.44 -0.55 8.50 9.06 1wbzA1 CYS 101 HA -0.31 0.24 1.17 -0.75 4.58 4.93 1wbzA1 CYS 101 HB2 -0.05 0.07 -0.05 -0.04 2.97 2.90 1wbzA1 CYS 101 HB3 -0.08 -0.00 -0.01 -0.04 2.97 2.84 1wbzA1 GLU 102 H -0.08 0.81 0.46 -0.55 8.60 9.25 1wbzA1 GLU 102 HA 0.08 0.27 1.06 -0.75 4.29 4.95 1wbzA1 GLU 102 HB2 0.09 0.04 0.23 -0.04 2.09 2.41 1wbzA1 GLU 102 HB3 0.06 -0.03 0.04 -0.04 1.99 2.02 1wbzA1 GLU 102 HG2 0.09 0.03 -0.02 -0.04 2.34 2.40 1wbzA1 GLU 102 HG3 0.16 0.02 0.02 -0.04 2.34 2.49 1wbzA1 VAL 103 H 0.06 0.72 0.36 -0.55 8.24 8.82 1wbzA1 VAL 103 HA 0.01 0.15 0.89 -0.75 4.13 4.43 1wbzA1 VAL 103 HB 0.02 -0.02 -0.30 -0.04 2.12 1.78 1wbzA1 VAL 103 HG13 0.01 -0.01 -0.33 -0.04 0.97 0.60 1wbzA1 VAL 103 HG23 0.08 0.06 -0.15 -0.04 0.95 0.89 1wbzA1 GLY 104 H 0.02 0.44 0.16 -0.55 8.43 8.49 1wbzA1 GLY 104 HA2 0.01 0.17 0.67 -0.51 4.01 4.35 1wbzA1 GLY 104 HA3 0.01 -0.01 0.37 -0.51 4.01 3.87 1wbzA1 SER 105 H 0.01 0.14 0.06 -0.55 8.46 8.13 1wbzA1 SER 105 HA 0.06 0.34 0.41 -0.75 4.49 4.56 1wbzA1 SER 105 HB2 0.01 -0.06 -0.01 -0.04 3.95 3.85 1wbzA1 SER 105 HB3 0.02 0.10 0.08 -0.04 3.93 4.09 1wbzA1 ASP 106 H 0.01 -0.04 -0.29 -0.55 8.40 7.53 1wbzA1 ASP 106 HA -0.00 0.22 0.64 -0.75 4.63 4.73 1wbzA1 ASP 106 HB2 -0.01 0.05 0.11 -0.04 2.71 2.82 1wbzA1 ASP 106 HB3 -0.00 0.02 0.03 -0.04 2.70 2.71 1wbzA1 GLY 107 H 0.01 0.31 -0.43 -0.55 8.43 7.77 1wbzA1 GLY 107 HA2 0.00 0.09 0.20 -0.51 4.01 3.79 1wbzA1 GLY 107 HA3 -0.02 0.15 0.51 -0.51 4.01 4.14 1wbzA1 ARG 108 H -0.00 -0.07 -0.24 -0.55 8.46 7.59 1wbzA1 ARG 108 HA -0.02 0.21 0.66 -0.75 4.34 4.44 1wbzA1 ARG 108 HB2 -0.01 -0.08 -0.02 -0.04 1.90 1.75 1wbzA1 ARG 108 HB3 -0.01 0.08 0.02 -0.04 1.80 1.85 1wbzA1 ARG 108 HG2 -0.02 0.08 -0.20 -0.04 1.67 1.50 1wbzA1 ARG 108 HG3 -0.01 -0.04 -0.11 -0.04 1.67 1.47 1wbzA1 ARG 108 HD2 -0.01 -0.00 -0.03 -0.04 3.22 3.14 1wbzA1 ARG 108 HD3 -0.01 -0.00 -0.02 -0.04 3.22 3.15 1wbzA1 LEU 109 H -0.02 0.16 0.18 -0.55 8.37 8.14 1wbzA1 LEU 109 HA -0.01 0.10 0.43 -0.75 4.35 4.10 1wbzA1 LEU 109 HB2 -0.03 0.09 0.14 -0.04 1.64 1.80 1wbzA1 LEU 109 HB3 -0.02 -0.03 0.12 -0.04 1.64 1.67 1wbzA1 LEU 109 HG -0.03 -0.03 -0.38 -0.04 1.64 1.15 1wbzA1 LEU 109 HD13 -0.06 0.08 -0.14 -0.04 0.93 0.77 1wbzA1 LEU 109 HD23 -0.04 -0.01 -0.21 -0.04 0.89 0.59 1wbzA1 LEU 110 H -0.00 0.88 0.55 -0.55 8.37 9.26 1wbzA1 LEU 110 HA 0.00 0.14 0.91 -0.75 4.35 4.65 1wbzA1 LEU 110 HB2 0.02 0.02 -0.10 -0.04 1.64 1.54 1wbzA1 LEU 110 HB3 0.02 -0.03 -0.07 -0.04 1.64 1.52 1wbzA1 LEU 110 HG 0.01 0.01 -0.16 -0.04 1.64 1.45 1wbzA1 LEU 110 HD13 0.01 0.00 -0.23 -0.04 0.93 0.67 1wbzA1 LEU 110 HD23 0.00 0.00 0.00 -0.04 0.89 0.86 1wbzA1 ARG 111 H -0.00 0.34 0.33 -0.55 8.46 8.57 1wbzA1 ARG 111 HA -0.01 0.11 0.24 -0.75 4.34 3.93 1wbzA1 ARG 111 HB2 0.09 0.06 0.03 -0.04 1.90 2.03 1wbzA1 ARG 111 HB3 0.04 0.11 0.25 -0.04 1.80 2.16 1wbzA1 ARG 111 HG2 0.06 -0.04 -0.30 -0.04 1.67 1.34 1wbzA1 ARG 111 HG3 0.14 -0.06 -0.02 -0.04 1.67 1.69 1wbzA1 ARG 111 HD2 0.16 -0.02 -0.08 -0.04 3.22 3.23 1wbzA1 ARG 111 HD3 0.09 0.02 -0.03 -0.04 3.22 3.26 1wbzA1 GLY 112 H -0.05 0.23 0.18 -0.55 8.43 8.24 1wbzA1 GLY 112 HA2 -0.40 0.28 1.06 -0.51 4.01 4.44 1wbzA1 GLY 112 HA3 -0.13 -0.00 0.37 -0.51 4.01 3.74 1wbzA1 TYR 113 H -0.49 0.64 0.41 -0.55 8.29 8.30 1wbzA1 TYR 113 HA 0.04 0.16 0.63 -0.75 4.56 4.63 1wbzA1 TYR 113 HB2 0.04 -0.02 -0.02 -0.04 3.06 3.01 1wbzA1 TYR 113 HB3 0.04 0.07 0.03 -0.04 2.98 3.07 1wbzA1 TYR 113 HD2 0.05 -0.02 -0.30 -0.04 7.15 6.83 1wbzA1 TYR 113 HE2 0.08 -0.00 -0.26 -0.04 6.85 6.62 1wbzA1 GLN 114 H 0.21 0.21 0.06 -0.55 8.47 8.40 1wbzA1 GLN 114 HA 0.14 0.23 0.71 -0.75 4.36 4.68 1wbzA1 GLN 114 HB2 0.16 0.09 -0.02 -0.04 2.15 2.34 1wbzA1 GLN 114 HB3 0.27 -0.11 0.17 -0.04 2.02 2.31 1wbzA1 GLN 114 HG2 0.37 -0.04 -0.03 -0.04 2.40 2.67 1wbzA1 GLN 114 HG3 0.27 0.02 -0.12 -0.04 2.39 2.51 1wbzA1 GLN 114 HE21 0.05 -0.00 -0.05 -0.04 6.97 6.93 1wbzA1 GLN 114 HE22 0.17 -0.02 -0.08 -0.04 7.69 7.72 1wbzA1 GLN 115 H 0.02 0.77 0.38 -0.55 8.47 9.09 1wbzA1 GLN 115 HA 0.26 0.12 1.08 -0.75 4.36 5.07 1wbzA1 GLN 115 HB2 -0.02 -0.06 0.16 -0.04 2.15 2.19 1wbzA1 GLN 115 HB3 0.09 0.04 0.05 -0.04 2.02 2.16 1wbzA1 GLN 115 HG2 0.10 0.01 -0.01 -0.04 2.40 2.47 1wbzA1 GLN 115 HG3 0.09 -0.07 -0.03 -0.04 2.39 2.35 1wbzA1 GLN 115 HE21 -0.24 0.03 -0.08 -0.04 6.97 6.65 1wbzA1 GLN 115 HE22 -0.21 -0.02 -0.08 -0.04 7.69 7.34 1wbzA1 TYR 116 H 0.47 0.81 0.53 -0.55 8.29 9.54 1wbzA1 TYR 116 HA 0.20 0.39 1.25 -0.75 4.56 5.65 1wbzA1 TYR 116 HB2 0.34 -0.19 0.23 -0.04 3.06 3.40 1wbzA1 TYR 116 HB3 0.24 0.04 0.12 -0.04 2.98 3.34 1wbzA1 TYR 116 HD2 0.35 0.12 -0.05 -0.04 7.15 7.53 1wbzA1 TYR 116 HE2 0.38 0.00 -0.15 -0.04 6.85 7.05 1wbzA1 ALA 117 H 0.25 0.72 0.44 -0.55 8.40 9.26 1wbzA1 ALA 117 HA 0.26 0.17 0.82 -0.75 4.34 4.83 1wbzA1 ALA 117 HB3 0.12 -0.02 -0.26 -0.04 1.41 1.21 1wbzA1 TYR 118 H 0.23 0.73 0.21 -0.55 8.29 8.92 1wbzA1 TYR 118 HA 0.01 0.32 1.10 -0.75 4.56 5.23 1wbzA1 TYR 118 HB2 -0.21 -0.05 -0.04 -0.04 3.06 2.73 1wbzA1 TYR 118 HB3 -0.02 0.02 0.10 -0.04 2.98 3.03 1wbzA1 TYR 118 HD2 -0.29 0.04 0.03 -0.04 7.15 6.89 1wbzA1 TYR 118 HE2 -0.31 0.01 -0.09 -0.04 6.85 6.42 1wbzA1 ASP 119 H -0.29 0.66 0.35 -0.55 8.40 8.57 1wbzA1 ASP 119 HA -0.18 0.00 0.37 -0.75 4.63 4.07 1wbzA1 ASP 119 HB2 -0.35 0.12 0.00 -0.04 2.71 2.44 1wbzA1 ASP 119 HB3 -0.19 0.04 0.26 -0.04 2.70 2.78 1wbzA1 GLY 120 H -0.00 0.02 -0.46 -0.55 8.43 7.45 1wbzA1 GLY 120 HA2 0.02 -0.02 0.15 -0.51 4.01 3.65 1wbzA1 GLY 120 HA3 -0.01 0.15 0.37 -0.51 4.01 4.01 1wbzA1 CYS 121 H 0.05 0.34 -0.31 -0.55 8.50 8.03 1wbzA1 CYS 121 HA 0.05 0.14 0.87 -0.75 4.58 4.88 1wbzA1 CYS 121 HB2 0.07 0.08 0.07 -0.04 2.97 3.15 1wbzA1 CYS 121 HB3 0.07 0.02 0.04 -0.04 2.97 3.06 1wbzA1 ASP 122 H 0.08 0.14 0.13 -0.55 8.40 8.20 1wbzA1 ASP 122 HA 0.15 0.09 0.46 -0.75 4.63 4.58 1wbzA1 ASP 122 HB2 0.08 0.01 0.08 -0.04 2.71 2.84 1wbzA1 ASP 122 HB3 0.10 0.00 -0.08 -0.04 2.70 2.69 1wbzA1 TYR 123 H 0.27 0.52 0.33 -0.55 8.29 8.86 1wbzA1 TYR 123 HA 0.10 0.10 0.89 -0.75 4.56 4.90 1wbzA1 TYR 123 HB2 0.18 0.03 -0.09 -0.04 3.06 3.14 1wbzA1 TYR 123 HB3 0.17 -0.03 -0.10 -0.04 2.98 2.98 1wbzA1 TYR 123 HD2 0.05 0.04 -0.03 -0.04 7.15 7.17 1wbzA1 TYR 123 HE2 -0.17 -0.01 -0.11 -0.04 6.85 6.52 1wbzA1 ILE 124 H 0.37 0.28 0.28 -0.55 8.25 8.63 1wbzA1 ILE 124 HA 0.05 0.38 0.88 -0.75 4.18 4.73 1wbzA1 ILE 124 HB -0.45 -0.06 -0.14 -0.04 1.89 1.20 1wbzA1 ILE 124 HG12 0.31 0.01 -0.11 -0.04 1.49 1.65 1wbzA1 ILE 124 HG13 -0.07 0.05 -0.14 -0.04 1.21 1.01 1wbzA1 ILE 124 HG23 -0.12 -0.00 -0.10 -0.04 0.93 0.67 1wbzA1 ILE 124 HD13 -0.69 0.01 -0.12 -0.04 0.88 0.03 1wbzA1 ALA 125 H 0.32 0.50 0.32 -0.55 8.40 8.99 1wbzA1 ALA 125 HA 0.48 0.26 1.06 -0.75 4.34 5.38 1wbzA1 ALA 125 HB3 0.19 0.02 0.04 -0.04 1.41 1.62 1wbzA1 LEU 126 H 0.34 0.57 0.30 -0.55 8.37 9.04 1wbzA1 LEU 126 HA -0.56 0.07 0.75 -0.75 4.35 3.85 1wbzA1 LEU 126 HB2 -0.40 0.00 0.10 -0.04 1.64 1.30 1wbzA1 LEU 126 HB3 -0.04 -0.09 0.13 -0.04 1.64 1.59 1wbzA1 LEU 126 HG -0.27 0.20 -0.16 -0.04 1.64 1.37 1wbzA1 LEU 126 HD13 -1.02 0.02 -0.19 -0.04 0.93 -0.29 1wbzA1 LEU 126 HD23 -0.14 0.00 -0.14 -0.04 0.89 0.57 1wbzA1 ASN 127 H -0.25 0.67 0.37 -0.55 8.53 8.77 1wbzA1 ASN 127 HA -0.00 0.13 0.48 -0.75 4.76 4.61 1wbzA1 ASN 127 HB2 -0.09 -0.11 0.10 -0.04 2.88 2.74 1wbzA1 ASN 127 HB3 -0.02 -0.07 0.11 -0.04 2.79 2.77 1wbzA1 ASN 127 HD21 0.04 0.13 -0.43 -0.04 7.03 6.73 1wbzA1 ASN 127 HD22 -0.01 -0.13 -0.30 -0.04 7.74 7.26 1wbzA1 GLU 128 H 0.00 0.16 0.18 -0.55 8.60 8.40 1wbzA1 GLU 128 HA 0.01 0.20 0.47 -0.75 4.29 4.21 1wbzA1 GLU 128 HB2 0.00 -0.07 0.13 -0.04 2.09 2.11 1wbzA1 GLU 128 HB3 0.01 0.09 0.04 -0.04 1.99 2.08 1wbzA1 GLU 128 HG2 0.04 -0.00 0.13 -0.04 2.34 2.46 1wbzA1 GLU 128 HG3 0.02 -0.00 0.08 -0.04 2.34 2.40 1wbzA1 ASP 129 H -0.03 -0.01 -0.23 -0.55 8.40 7.58 1wbzA1 ASP 129 HA -0.03 0.17 0.49 -0.75 4.63 4.51 1wbzA1 ASP 129 HB2 -0.03 0.08 0.07 -0.04 2.71 2.79 1wbzA1 ASP 129 HB3 -0.02 0.03 0.07 -0.04 2.70 2.74 1wbzA1 LEU 130 H -0.09 0.58 -0.46 -0.55 8.37 7.85 1wbzA1 LEU 130 HA -0.16 0.05 0.21 -0.75 4.35 3.70 1wbzA1 LEU 130 HB2 -0.05 0.18 0.15 -0.04 1.64 1.87 1wbzA1 LEU 130 HB3 -0.06 -0.08 0.17 -0.04 1.64 1.62 1wbzA1 LEU 130 HG -0.04 0.21 -0.28 -0.04 1.64 1.49 1wbzA1 LEU 130 HD13 -0.03 -0.03 -0.02 -0.04 0.93 0.81 1wbzA1 LEU 130 HD23 -0.05 -0.00 -0.06 -0.04 0.89 0.74 1wbzA1 LYS 131 H -0.17 -0.20 -0.16 -0.55 8.42 7.34 1wbzA1 LYS 131 HA -0.10 0.18 0.80 -0.75 4.32 4.44 1wbzA1 LYS 131 HB2 -0.05 -0.09 -0.11 -0.04 1.87 1.57 1wbzA1 LYS 131 HB3 -0.03 -0.01 -0.06 -0.04 1.79 1.65 1wbzA1 LYS 131 HG2 -0.03 0.03 -0.17 -0.04 1.46 1.25 1wbzA1 LYS 131 HG3 -0.05 0.31 -0.53 -0.04 1.46 1.15 1wbzA1 LYS 131 HD2 -0.02 -0.06 -0.06 -0.04 1.69 1.51 1wbzA1 LYS 131 HD3 -0.01 -0.05 -0.06 -0.04 1.68 1.53 1wbzA1 LYS 131 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1wbzA1 LYS 131 HE3 -0.02 0.13 -0.01 -0.04 2.99 3.05 1wbzA1 THR 132 H -0.18 -0.09 0.14 -0.55 8.28 7.61 1wbzA1 THR 132 HA -0.05 0.25 0.89 -0.75 4.39 4.73 1wbzA1 THR 132 HB 0.03 0.07 0.09 -0.04 4.32 4.47 1wbzA1 THR 132 HG23 0.01 0.02 -0.11 -0.04 1.22 1.10 1wbzA1 TRP 133 H 0.22 0.25 0.22 -0.55 7.97 8.10 1wbzA1 TRP 133 HA 0.08 0.23 1.01 -0.75 4.62 5.19 1wbzA1 TRP 133 HB2 0.01 -0.01 0.05 -0.04 3.23 3.25 1wbzA1 TRP 133 HB3 0.04 0.03 -0.08 -0.04 3.23 3.17 1wbzA1 TRP 133 HD1 0.09 0.04 -0.02 -0.04 7.22 7.29 1wbzA1 TRP 133 HE1 0.16 -0.05 -0.17 -0.04 10.20 10.09 1wbzA1 TRP 133 HE3 0.25 0.04 -0.49 -0.04 7.59 7.35 1wbzA1 TRP 133 HZ2 0.05 -0.09 -0.30 -0.04 7.44 7.06 1wbzA1 TRP 133 HZ3 0.47 0.08 -0.15 -0.04 7.13 7.48 1wbzA1 TRP 133 HH2 0.06 0.04 -0.15 -0.04 7.19 7.10 1wbzA1 THR 134 H 0.26 0.68 0.31 -0.55 8.28 8.98 1wbzA1 THR 134 HA 0.09 0.16 0.90 -0.75 4.39 4.79 1wbzA1 THR 134 HB 0.11 -0.04 0.17 -0.04 4.32 4.53 1wbzA1 THR 134 HG23 0.04 0.02 -0.13 -0.04 1.22 1.11 1wbzA1 ALA 135 H -0.00 0.21 0.07 -0.55 8.40 8.13 1wbzA1 ALA 135 HA -0.16 0.18 0.89 -0.75 4.34 4.51 1wbzA1 ALA 135 HB3 -0.21 -0.02 -0.07 -0.04 1.41 1.07 1wbzA1 ALA 136 H -0.17 0.64 0.32 -0.55 8.40 8.65 1wbzA1 ALA 136 HA -0.01 0.16 0.61 -0.75 4.34 4.34 1wbzA1 ALA 136 HB3 0.03 0.00 -0.06 -0.04 1.41 1.34 1wbzA1 ASP 137 H -0.15 0.05 0.04 -0.55 8.40 7.80 1wbzA1 ASP 137 HA -0.03 0.22 0.48 -0.75 4.63 4.55 1wbzA1 ASP 137 HB2 0.04 -0.09 0.23 -0.04 2.71 2.84 1wbzA1 ASP 137 HB3 0.06 0.25 0.02 -0.04 2.70 2.98 1wbzA1 MET 138 H -0.06 0.25 0.16 -0.55 8.47 8.28 1wbzA1 MET 138 HA -0.13 0.11 0.46 -0.75 4.52 4.20 1wbzA1 MET 138 HB2 -0.11 0.03 0.15 -0.04 2.15 2.18 1wbzA1 MET 138 HB3 -0.13 0.06 0.04 -0.04 2.03 1.95 1wbzA1 MET 138 HG2 -0.05 -0.00 0.10 -0.04 2.63 2.64 1wbzA1 MET 138 HG3 -0.06 0.07 0.06 -0.04 2.56 2.59 1wbzA1 MET 138 HE3 -0.06 0.01 0.02 -0.04 2.10 2.03 1wbzA1 ALA 139 H -0.21 0.13 -0.06 -0.55 8.40 7.72 1wbzA1 ALA 139 HA -0.51 0.14 0.43 -0.75 4.34 3.64 1wbzA1 ALA 139 HB3 -0.41 0.05 0.04 -0.04 1.41 1.04 1wbzA1 ALA 140 H -0.32 0.07 -0.26 -0.55 8.40 7.34 1wbzA1 ALA 140 HA -0.89 0.04 0.33 -0.75 4.34 3.06 1wbzA1 ALA 140 HB3 -0.76 0.01 0.12 -0.04 1.41 0.74 1wbzA1 LEU 141 H -0.32 0.37 -0.41 -0.55 8.37 7.46 1wbzA1 LEU 141 HA -0.40 -0.02 0.52 -0.75 4.35 3.69 1wbzA1 LEU 141 HB2 -0.19 0.25 0.21 -0.04 1.64 1.87 1wbzA1 LEU 141 HB3 -0.15 -0.02 0.02 -0.04 1.64 1.45 1wbzA1 LEU 141 HG -0.17 0.09 0.00 -0.04 1.64 1.53 1wbzA1 LEU 141 HD13 -0.06 -0.01 -0.02 -0.04 0.93 0.79 1wbzA1 LEU 141 HD23 -0.14 -0.01 0.03 -0.04 0.89 0.73 1wbzA1 ILE 142 H -0.38 0.45 -0.07 -0.55 8.25 7.70 1wbzA1 ILE 142 HA -0.19 0.03 0.49 -0.75 4.18 3.75 1wbzA1 ILE 142 HB -0.81 0.18 0.19 -0.04 1.89 1.41 1wbzA1 ILE 142 HG12 -0.26 -0.03 0.06 -0.04 1.49 1.22 1wbzA1 ILE 142 HG13 -0.36 0.08 0.14 -0.04 1.21 1.04 1wbzA1 ILE 142 HG23 -0.29 -0.01 -0.08 -0.04 0.93 0.51 1wbzA1 ILE 142 HD13 -0.58 -0.01 0.05 -0.04 0.88 0.30 1wbzA1 THR 143 H -0.45 0.29 -0.21 -0.55 8.28 7.37 1wbzA1 THR 143 HA -0.54 0.05 0.48 -0.75 4.39 3.62 1wbzA1 THR 143 HB -0.71 0.14 0.11 -0.04 4.32 3.82 1wbzA1 THR 143 HG23 -1.87 -0.01 -0.12 -0.04 1.22 -0.83 1wbzA1 LYS 144 H -0.59 0.68 -0.01 -0.55 8.42 7.94 1wbzA1 LYS 144 HA -0.64 -0.05 0.40 -0.75 4.32 3.28 1wbzA1 LYS 144 HB2 -0.40 0.02 0.11 -0.04 1.87 1.56 1wbzA1 LYS 144 HB3 -0.63 0.16 0.21 -0.04 1.79 1.48 1wbzA1 LYS 144 HG2 -0.19 0.01 -0.12 -0.04 1.46 1.12 1wbzA1 LYS 144 HG3 -0.03 -0.09 0.02 -0.04 1.46 1.32 1wbzA1 LYS 144 HD2 -0.08 -0.09 -0.07 -0.04 1.69 1.41 1wbzA1 LYS 144 HD3 -0.23 0.03 0.02 -0.04 1.68 1.47 1wbzA1 LYS 144 HE2 0.16 0.09 0.11 -0.04 2.99 3.31 1wbzA1 LYS 144 HE3 0.04 0.02 0.07 -0.04 2.99 3.08 1wbzA1 HIS 145 H -0.45 0.58 -0.17 -0.55 8.41 7.82 1wbzA1 HIS 145 HA -0.03 0.00 0.51 -0.75 4.63 4.36 1wbzA1 HIS 145 HB2 -0.11 0.10 0.16 -0.04 3.26 3.37 1wbzA1 HIS 145 HB3 -0.05 -0.02 0.08 -0.04 3.20 3.17 1wbzA1 HIS 145 HD2 -0.11 0.01 -0.04 -0.04 6.97 6.77 1wbzA1 HIS 145 HE1 -0.02 -0.01 0.00 -0.04 7.75 7.68 1wbzA1 LYS 146 H -0.11 0.49 -0.07 -0.55 8.42 8.17 1wbzA1 LYS 146 HA 0.05 0.03 0.48 -0.75 4.32 4.12 1wbzA1 LYS 146 HB2 -0.06 0.09 0.16 -0.04 1.87 2.02 1wbzA1 LYS 146 HB3 -0.14 0.07 0.16 -0.04 1.79 1.83 1wbzA1 LYS 146 HG2 0.15 -0.03 -0.07 -0.04 1.46 1.48 1wbzA1 LYS 146 HG3 0.05 -0.01 0.04 -0.04 1.46 1.50 1wbzA1 LYS 146 HD2 0.08 -0.02 -0.04 -0.04 1.69 1.67 1wbzA1 LYS 146 HD3 0.08 -0.01 -0.03 -0.04 1.68 1.68 1wbzA1 LYS 146 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 1wbzA1 LYS 146 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.89 1wbzA1 TRP 147 H -0.06 0.63 -0.20 -0.55 7.97 7.79 1wbzA1 TRP 147 HA -0.11 0.04 0.48 -0.75 4.62 4.28 1wbzA1 TRP 147 HB2 -0.70 0.12 0.10 -0.04 3.23 2.71 1wbzA1 TRP 147 HB3 -0.48 -0.14 -0.04 -0.04 3.23 2.52 1wbzA1 TRP 147 HD1 -0.17 -0.03 -0.30 -0.04 7.22 6.68 1wbzA1 TRP 147 HE1 -0.19 0.01 -0.07 -0.04 10.20 9.91 1wbzA1 TRP 147 HE3 -2.24 -0.03 -0.15 -0.04 7.59 5.13 1wbzA1 TRP 147 HZ2 -0.36 0.01 -0.07 -0.04 7.44 6.98 1wbzA1 TRP 147 HZ3 -0.57 -0.00 -0.15 -0.04 7.13 6.36 1wbzA1 TRP 147 HH2 -1.47 0.00 -0.10 -0.04 7.19 5.59 1wbzA1 GLU 148 H 0.10 0.73 0.05 -0.55 8.60 8.94 1wbzA1 GLU 148 HA 0.28 -0.05 0.56 -0.75 4.29 4.33 1wbzA1 GLU 148 HB2 0.16 0.09 0.24 -0.04 2.09 2.54 1wbzA1 GLU 148 HB3 0.16 -0.01 0.02 -0.04 1.99 2.12 1wbzA1 GLU 148 HG2 0.28 -0.03 0.09 -0.04 2.34 2.64 1wbzA1 GLU 148 HG3 0.28 0.02 0.11 -0.04 2.34 2.71 1wbzA1 GLN 149 H 0.11 0.66 -0.05 -0.55 8.47 8.65 1wbzA1 GLN 149 HA 0.07 0.01 0.43 -0.75 4.36 4.11 1wbzA1 GLN 149 HB2 0.07 0.10 0.17 -0.04 2.15 2.45 1wbzA1 GLN 149 HB3 0.05 -0.04 0.06 -0.04 2.02 2.04 1wbzA1 GLN 149 HG2 0.07 0.17 0.11 -0.04 2.40 2.71 1wbzA1 GLN 149 HG3 0.03 -0.05 0.03 -0.04 2.39 2.35 1wbzA1 GLN 149 HE21 0.04 -0.02 -0.02 -0.04 6.97 6.93 1wbzA1 GLN 149 HE22 0.06 -0.00 0.01 -0.04 7.69 7.72 1wbzA1 ALA 150 H 0.11 0.31 -0.37 -0.55 8.40 7.91 1wbzA1 ALA 150 HA 0.05 0.13 0.67 -0.75 4.34 4.43 1wbzA1 ALA 150 HB3 0.05 -0.02 0.12 -0.04 1.41 1.51 1wbzA1 GLY 151 H 0.11 0.47 -0.33 -0.55 8.43 8.14 1wbzA1 GLY 151 HA2 0.11 0.01 0.36 -0.51 4.01 3.98 1wbzA1 GLY 151 HA3 0.06 0.06 0.41 -0.51 4.01 4.03 1wbzA1 GLU 152 H 0.13 0.55 -0.10 -0.55 8.60 8.63 1wbzA1 GLU 152 HA -0.02 0.08 0.35 -0.75 4.29 3.95 1wbzA1 GLU 152 HB2 -0.32 0.07 0.05 -0.04 2.09 1.86 1wbzA1 GLU 152 HB3 0.11 -0.03 0.03 -0.04 1.99 2.07 1wbzA1 GLU 152 HG2 -1.26 -0.00 -0.08 -0.04 2.34 0.96 1wbzA1 GLU 152 HG3 0.11 -0.04 -0.24 -0.04 2.34 2.13 1wbzA1 ALA 153 H 0.41 0.17 -0.19 -0.55 8.40 8.23 1wbzA1 ALA 153 HA 0.05 0.02 0.33 -0.75 4.34 3.98 1wbzA1 ALA 153 HB3 -0.06 0.02 -0.10 -0.04 1.41 1.23 1wbzA1 GLU 154 H 0.08 0.14 -0.22 -0.55 8.60 8.06 1wbzA1 GLU 154 HA 0.02 0.09 0.53 -0.75 4.29 4.18 1wbzA1 GLU 154 HB2 0.05 0.21 0.16 -0.04 2.09 2.47 1wbzA1 GLU 154 HB3 0.03 -0.01 -0.02 -0.04 1.99 1.95 1wbzA1 GLU 154 HG2 0.03 0.00 0.06 -0.04 2.34 2.40 1wbzA1 GLU 154 HG3 0.04 -0.05 0.08 -0.04 2.34 2.37 1wbzA1 ARG 155 H 0.05 0.43 -0.15 -0.55 8.46 8.24 1wbzA1 ARG 155 HA 0.04 0.01 0.45 -0.75 4.34 4.09 1wbzA1 ARG 155 HB2 0.01 0.15 0.20 -0.04 1.90 2.22 1wbzA1 ARG 155 HB3 0.00 -0.00 0.06 -0.04 1.80 1.82 1wbzA1 ARG 155 HG2 0.01 -0.07 0.04 -0.04 1.67 1.61 1wbzA1 ARG 155 HG3 0.01 0.03 0.05 -0.04 1.67 1.71 1wbzA1 ARG 155 HD2 -0.05 -0.04 -0.02 -0.04 3.22 3.07 1wbzA1 ARG 155 HD3 -0.03 -0.01 -0.01 -0.04 3.22 3.14 1wbzA1 LEU 156 H 0.06 0.59 -0.02 -0.55 8.37 8.45 1wbzA1 LEU 156 HA 0.11 -0.03 0.43 -0.75 4.35 4.10 1wbzA1 LEU 156 HB2 0.06 0.13 0.14 -0.04 1.64 1.92 1wbzA1 LEU 156 HB3 0.03 0.02 -0.13 -0.04 1.64 1.52 1wbzA1 LEU 156 HG 0.11 -0.02 -0.05 -0.04 1.64 1.64 1wbzA1 LEU 156 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.92 1wbzA1 LEU 156 HD23 0.25 0.01 -0.09 -0.04 0.89 1.01 1wbzA1 ARG 157 H 0.02 0.62 -0.16 -0.55 8.46 8.39 1wbzA1 ARG 157 HA 0.00 -0.02 0.49 -0.75 4.34 4.05 1wbzA1 ARG 157 HB2 -0.02 0.30 0.26 -0.04 1.90 2.39 1wbzA1 ARG 157 HB3 0.01 0.03 0.17 -0.04 1.80 1.96 1wbzA1 ARG 157 HG2 -0.01 -0.09 -0.03 -0.04 1.67 1.50 1wbzA1 ARG 157 HG3 -0.02 -0.02 0.10 -0.04 1.67 1.69 1wbzA1 ARG 157 HD2 -0.02 0.04 0.02 -0.04 3.22 3.22 1wbzA1 ARG 157 HD3 -0.01 0.04 0.04 -0.04 3.22 3.25 1wbzA1 ALA 158 H 0.04 0.56 -0.10 -0.55 8.40 8.35 1wbzA1 ALA 158 HA 0.02 0.01 0.44 -0.75 4.34 4.06 1wbzA1 ALA 158 HB3 0.05 0.04 0.13 -0.04 1.41 1.58 1wbzA1 TYR 159 H 0.17 0.59 -0.06 -0.55 8.29 8.45 1wbzA1 TYR 159 HA 0.05 -0.08 0.48 -0.75 4.56 4.26 1wbzA1 TYR 159 HB2 0.04 0.02 0.09 -0.04 3.06 3.16 1wbzA1 TYR 159 HB3 0.03 0.11 0.17 -0.04 2.98 3.25 1wbzA1 TYR 159 HD2 0.06 0.05 -0.06 -0.04 7.15 7.16 1wbzA1 TYR 159 HE2 0.09 0.02 -0.10 -0.04 6.85 6.81 1wbzA1 LEU 160 H 0.14 0.78 -0.05 -0.55 8.37 8.70 1wbzA1 LEU 160 HA -0.12 -0.07 0.33 -0.75 4.35 3.73 1wbzA1 LEU 160 HB2 0.04 0.24 0.22 -0.04 1.64 2.09 1wbzA1 LEU 160 HB3 -0.03 -0.02 -0.04 -0.04 1.64 1.51 1wbzA1 LEU 160 HG -0.05 -0.06 0.08 -0.04 1.64 1.57 1wbzA1 LEU 160 HD13 0.24 -0.01 0.00 -0.04 0.93 1.12 1wbzA1 LEU 160 HD23 0.04 0.02 -0.15 -0.04 0.89 0.76 1wbzA1 GLU 161 H -0.02 0.71 -0.03 -0.55 8.60 8.72 1wbzA1 GLU 161 HA -0.04 0.01 0.53 -0.75 4.29 4.04 1wbzA1 GLU 161 HB2 -0.02 0.13 0.14 -0.04 2.09 2.30 1wbzA1 GLU 161 HB3 -0.02 -0.05 0.04 -0.04 1.99 1.91 1wbzA1 GLU 161 HG2 -0.02 -0.05 0.04 -0.04 2.34 2.27 1wbzA1 GLU 161 HG3 -0.02 0.01 0.07 -0.04 2.34 2.36 1wbzA1 GLY 162 H -0.06 0.35 -0.32 -0.55 8.43 7.85 1wbzA1 GLY 162 HA2 -0.05 0.18 0.82 -0.51 4.01 4.45 1wbzA1 GLY 162 HA3 -0.04 0.01 0.35 -0.51 4.01 3.82 1wbzA1 THR 163 H -0.04 0.21 0.20 -0.55 8.28 8.10 1wbzA1 THR 163 HA 0.02 0.02 0.36 -0.75 4.39 4.03 1wbzA1 THR 163 HB -0.18 0.03 0.24 -0.04 4.32 4.36 1wbzA1 THR 163 HG23 0.44 -0.00 -0.10 -0.04 1.22 1.52 1wbzA1 CYS 164 H -0.58 0.75 0.01 -0.55 8.50 8.14 1wbzA1 CYS 164 HA -0.04 -0.03 0.37 -0.75 4.58 4.13 1wbzA1 CYS 164 HB2 -1.00 -0.06 -0.03 -0.04 2.97 1.85 1wbzA1 CYS 164 HB3 -0.28 0.22 0.12 -0.04 2.97 3.00 1wbzA1 VAL 165 H -0.10 0.27 -0.35 -0.55 8.24 7.51 1wbzA1 VAL 165 HA -0.01 -0.04 0.33 -0.75 4.13 3.66 1wbzA1 VAL 165 HB -0.06 0.19 0.02 -0.04 2.12 2.23 1wbzA1 VAL 165 HG13 -0.04 -0.03 -0.05 -0.04 0.97 0.81 1wbzA1 VAL 165 HG23 -0.04 0.03 0.02 -0.04 0.95 0.92 1wbzA1 GLU 166 H -0.08 0.72 -0.10 -0.55 8.60 8.60 1wbzA1 GLU 166 HA -0.14 0.04 0.46 -0.75 4.29 3.90 1wbzA1 GLU 166 HB2 -0.23 0.06 0.07 -0.04 2.09 1.94 1wbzA1 GLU 166 HB3 -0.33 -0.06 -0.03 -0.04 1.99 1.52 1wbzA1 GLU 166 HG2 -0.15 -0.03 0.01 -0.04 2.34 2.13 1wbzA1 GLU 166 HG3 -0.11 0.09 0.01 -0.04 2.34 2.28 1wbzA1 TRP 167 H 0.08 0.64 -0.06 -0.55 7.97 8.09 1wbzA1 TRP 167 HA -0.33 0.01 0.60 -0.75 4.62 4.15 1wbzA1 TRP 167 HB2 -0.02 0.13 0.17 -0.04 3.23 3.46 1wbzA1 TRP 167 HB3 -0.31 -0.08 -0.00 -0.04 3.23 2.80 1wbzA1 TRP 167 HD1 -0.01 0.13 -0.11 -0.04 7.22 7.19 1wbzA1 TRP 167 HE1 0.04 -0.04 -0.03 -0.04 10.20 10.13 1wbzA1 TRP 167 HE3 -0.45 -0.03 0.03 -0.04 7.59 7.09 1wbzA1 TRP 167 HZ2 0.04 -0.01 -0.03 -0.04 7.44 7.40 1wbzA1 TRP 167 HZ3 0.10 0.01 -0.02 -0.04 7.13 7.18 1wbzA1 TRP 167 HH2 0.17 -0.01 -0.02 -0.04 7.19 7.29 1wbzA1 LEU 168 H 0.10 0.68 -0.05 -0.55 8.37 8.55 1wbzA1 LEU 168 HA 0.15 -0.06 0.42 -0.75 4.35 4.11 1wbzA1 LEU 168 HB2 0.11 -0.00 0.07 -0.04 1.64 1.78 1wbzA1 LEU 168 HB3 0.02 0.22 0.12 -0.04 1.64 1.96 1wbzA1 LEU 168 HG 0.01 0.04 -0.25 -0.04 1.64 1.39 1wbzA1 LEU 168 HD13 0.08 -0.04 -0.04 -0.04 0.93 0.90 1wbzA1 LEU 168 HD23 0.09 -0.03 -0.27 -0.04 0.89 0.64 1wbzA1 ARG 169 H -0.07 0.52 -0.20 -0.55 8.46 8.17 1wbzA1 ARG 169 HA -0.09 0.02 0.41 -0.75 4.34 3.92 1wbzA1 ARG 169 HB2 -0.13 0.18 0.19 -0.04 1.90 2.11 1wbzA1 ARG 169 HB3 -0.12 -0.04 -0.08 -0.04 1.80 1.52 1wbzA1 ARG 169 HG2 -0.08 -0.03 0.05 -0.04 1.67 1.57 1wbzA1 ARG 169 HG3 -0.07 0.11 0.06 -0.04 1.67 1.73 1wbzA1 ARG 169 HD2 -0.08 -0.04 -0.01 -0.04 3.22 3.05 1wbzA1 ARG 169 HD3 -0.06 0.01 0.00 -0.04 3.22 3.13 1wbzA1 ARG 170 H -0.19 0.41 -0.19 -0.55 8.46 7.94 1wbzA1 ARG 170 HA -0.10 0.02 0.43 -0.75 4.34 3.94 1wbzA1 ARG 170 HB2 -0.29 0.03 0.15 -0.04 1.90 1.75 1wbzA1 ARG 170 HB3 -0.28 0.11 0.22 -0.04 1.80 1.81 1wbzA1 ARG 170 HG2 0.05 -0.02 -0.20 -0.04 1.67 1.46 1wbzA1 ARG 170 HG3 -0.08 -0.02 0.04 -0.04 1.67 1.57 1wbzA1 ARG 170 HD2 -0.46 0.00 0.01 -0.04 3.22 2.73 1wbzA1 ARG 170 HD3 0.15 -0.03 -0.01 -0.04 3.22 3.29 1wbzA1 TYR 171 H -0.15 0.62 -0.05 -0.55 8.29 8.16 1wbzA1 TYR 171 HA 0.19 0.02 0.40 -0.75 4.56 4.43 1wbzA1 TYR 171 HB2 -0.00 0.08 0.11 -0.04 3.06 3.20 1wbzA1 TYR 171 HB3 0.18 -0.07 -0.01 -0.04 2.98 3.04 1wbzA1 TYR 171 HD2 0.18 -0.01 -0.08 -0.04 7.15 7.19 1wbzA1 TYR 171 HE2 0.32 -0.03 -0.09 -0.04 6.85 7.01 1wbzA1 LEU 172 H -0.02 0.71 -0.01 -0.55 8.37 8.50 1wbzA1 LEU 172 HA -0.29 -0.07 0.41 -0.75 4.35 3.65 1wbzA1 LEU 172 HB2 -0.16 0.19 0.16 -0.04 1.64 1.79 1wbzA1 LEU 172 HB3 -0.25 -0.02 -0.02 -0.04 1.64 1.31 1wbzA1 LEU 172 HG -0.15 0.03 0.05 -0.04 1.64 1.52 1wbzA1 LEU 172 HD13 -0.37 -0.01 -0.10 -0.04 0.93 0.41 1wbzA1 LEU 172 HD23 -0.39 -0.03 -0.01 -0.04 0.89 0.42 1wbzA1 LYS 173 H -0.09 0.44 -0.44 -0.55 8.42 7.78 1wbzA1 LYS 173 HA -0.10 -0.01 0.36 -0.75 4.32 3.80 1wbzA1 LYS 173 HB2 -0.06 0.14 0.23 -0.04 1.87 2.14 1wbzA1 LYS 173 HB3 -0.03 0.02 0.08 -0.04 1.79 1.82 1wbzA1 LYS 173 HG2 -0.05 -0.04 0.04 -0.04 1.46 1.36 1wbzA1 LYS 173 HG3 -0.04 -0.05 0.03 -0.04 1.46 1.36 1wbzA1 LYS 173 HD2 -0.06 -0.04 0.02 -0.04 1.69 1.57 1wbzA1 LYS 173 HD3 -0.07 -0.03 0.07 -0.04 1.68 1.61 1wbzA1 LYS 173 HE2 -0.09 0.24 0.07 -0.04 2.99 3.17 1wbzA1 LYS 173 HE3 -0.08 -0.04 -0.00 -0.04 2.99 2.83 1wbzA1 ASN 174 H -0.04 0.36 -0.13 -0.55 8.53 8.17 1wbzA1 ASN 174 HA -0.02 0.09 0.67 -0.75 4.76 4.75 1wbzA1 ASN 174 HB2 0.30 0.03 0.11 -0.04 2.88 3.28 1wbzA1 ASN 174 HB3 0.28 0.03 0.14 -0.04 2.79 3.19 1wbzA1 ASN 174 HD21 0.12 -0.03 -0.02 -0.04 7.03 7.06 1wbzA1 ASN 174 HD22 0.26 -0.04 0.01 -0.04 7.74 7.92 1wbzA1 GLY 175 H -0.62 0.52 -0.05 -0.55 8.43 7.73 1wbzA1 GLY 175 HA2 -1.72 0.06 0.80 -0.51 4.01 2.64 1wbzA1 GLY 175 HA3 -2.60 0.00 0.26 -0.51 4.01 1.17 1wbzA1 ASN 176 H -0.37 0.70 0.02 -0.55 8.53 8.33 1wbzA1 ASN 176 HA -0.22 -0.01 0.25 -0.75 4.76 4.03 1wbzA1 ASN 176 HB2 -0.21 0.18 0.13 -0.04 2.88 2.93 1wbzA1 ASN 176 HB3 -0.15 -0.01 0.10 -0.04 2.79 2.69 1wbzA1 ASN 176 HD21 -0.00 0.07 -0.01 -0.04 7.03 7.04 1wbzA1 ASN 176 HD22 -0.14 -0.06 0.04 -0.04 7.74 7.53 1wbzA1 ALA 177 H -0.15 0.16 -0.17 -0.55 8.40 7.69 1wbzA1 ALA 177 HA -0.04 0.10 0.46 -0.75 4.34 4.11 1wbzA1 ALA 177 HB3 -0.04 0.01 0.04 -0.04 1.41 1.37 1wbzA1 THR 178 H -0.16 0.13 -0.16 -0.55 8.28 7.54 1wbzA1 THR 178 HA 0.04 0.05 0.49 -0.75 4.39 4.21 1wbzA1 THR 178 HB -0.09 0.10 0.15 -0.04 4.32 4.44 1wbzA1 THR 178 HG23 0.25 -0.02 0.02 -0.04 1.22 1.43 1wbzA1 LEU 179 H -0.15 0.69 -0.05 -0.55 8.37 8.32 1wbzA1 LEU 179 HA 0.14 -0.01 0.39 -0.75 4.35 4.11 1wbzA1 LEU 179 HB2 -0.07 0.07 0.04 -0.04 1.64 1.64 1wbzA1 LEU 179 HB3 0.07 -0.03 -0.01 -0.04 1.64 1.63 1wbzA1 LEU 179 HG -0.24 0.07 -0.04 -0.04 1.64 1.40 1wbzA1 LEU 179 HD13 -0.23 -0.04 -0.21 -0.04 0.93 0.41 1wbzA1 LEU 179 HD23 0.24 -0.02 -0.03 -0.04 0.89 1.04 1wbzA1 LEU 180 H 0.01 0.39 -0.31 -0.55 8.37 7.92 1wbzA1 LEU 180 HA 0.08 0.02 0.31 -0.75 4.35 4.01 1wbzA1 LEU 180 HB2 0.02 0.09 0.11 -0.04 1.64 1.82 1wbzA1 LEU 180 HB3 0.04 -0.07 0.08 -0.04 1.64 1.65 1wbzA1 LEU 180 HG 0.02 0.11 0.07 -0.04 1.64 1.80 1wbzA1 LEU 180 HD13 0.01 -0.04 -0.04 -0.04 0.93 0.81 1wbzA1 LEU 180 HD23 0.05 -0.01 0.00 -0.04 0.89 0.90 1wbzA1 ARG 181 H 0.10 0.24 -0.62 -0.55 8.46 7.63 1wbzA1 ARG 181 HA 0.10 -0.03 0.39 -0.75 4.34 4.04 1wbzA1 ARG 181 HB2 0.06 -0.09 0.07 -0.04 1.90 1.90 1wbzA1 ARG 181 HB3 0.07 0.22 0.14 -0.04 1.80 2.19 1wbzA1 ARG 181 HG2 0.00 0.03 -0.08 -0.04 1.67 1.58 1wbzA1 ARG 181 HG3 0.21 0.01 -0.78 -0.04 1.67 1.08 1wbzA1 ARG 181 HD2 -0.00 -0.00 -0.17 -0.04 3.22 3.01 1wbzA1 ARG 181 HD3 -0.05 -0.04 -0.04 -0.04 3.22 3.04 1wbzA1 THR 182 H 0.15 0.23 0.18 -0.55 8.28 8.29 1wbzA1 THR 182 HA 0.33 0.25 0.73 -0.75 4.39 4.95 1wbzA1 THR 182 HB 0.13 0.08 -0.14 -0.04 4.32 4.35 1wbzA1 THR 182 HG23 0.14 -0.03 -0.05 -0.04 1.22 1.24 1wbzA1 ASP 183 H 0.36 0.73 0.35 -0.55 8.40 9.29 1wbzA1 ASP 183 HA 0.13 0.11 0.81 -0.75 4.63 4.93 1wbzA1 ASP 183 HB2 0.23 -0.16 0.14 -0.04 2.71 2.89 1wbzA1 ASP 183 HB3 0.12 0.22 0.15 -0.04 2.70 3.15 1wbzA1 SER 184 H 0.09 0.13 0.05 -0.55 8.46 8.18 1wbzA1 SER 184 HA -0.06 0.01 0.53 -0.75 4.49 4.22 1wbzA1 SER 184 HB2 0.05 -0.02 -0.01 -0.04 3.95 3.93 1wbzA1 SER 184 HB3 0.03 0.06 -0.04 -0.04 3.93 3.94 1wbzA1 PRO 185 HA 0.19 0.23 0.41 -0.51 4.44 4.76 1wbzA1 PRO 185 HB2 -0.02 -0.03 -0.16 -0.04 2.28 2.03 1wbzA1 PRO 185 HB3 -0.24 0.01 -0.05 -0.04 2.02 1.69 1wbzA1 PRO 185 HG2 -0.08 0.02 -0.01 -0.04 2.03 1.92 1wbzA1 PRO 185 HG3 -0.21 0.01 -0.09 -0.04 2.03 1.69 1wbzA1 PRO 185 HD2 -0.10 0.04 0.15 -0.04 3.68 3.73 1wbzA1 PRO 185 HD3 -0.76 0.15 0.11 -0.04 3.65 3.11 1wbzA1 LYS 186 H 0.15 0.68 0.34 -0.55 8.42 9.04 1wbzA1 LYS 186 HA 0.07 0.11 0.68 -0.75 4.32 4.43 1wbzA1 LYS 186 HB2 0.10 -0.01 0.13 -0.04 1.87 2.04 1wbzA1 LYS 186 HB3 0.08 -0.01 0.04 -0.04 1.79 1.85 1wbzA1 LYS 186 HG2 0.05 0.07 0.04 -0.04 1.46 1.57 1wbzA1 LYS 186 HG3 0.06 0.10 -0.10 -0.04 1.46 1.48 1wbzA1 LYS 186 HD2 0.03 -0.04 0.00 -0.04 1.69 1.65 1wbzA1 LYS 186 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 1wbzA1 LYS 186 HE2 0.03 0.04 -0.01 -0.04 2.99 3.01 1wbzA1 LYS 186 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.96 1wbzA1 ALA 187 H 0.09 0.20 0.12 -0.55 8.40 8.26 1wbzA1 ALA 187 HA 0.21 0.39 1.05 -0.75 4.34 5.24 1wbzA1 ALA 187 HB3 0.04 -0.03 -0.04 -0.04 1.41 1.33 1wbzA1 HIS 188 H 0.14 0.49 0.36 -0.55 8.41 8.85 1wbzA1 HIS 188 HA 0.12 0.08 0.43 -0.75 4.63 4.51 1wbzA1 HIS 188 HB2 0.12 -0.01 0.13 -0.04 3.26 3.46 1wbzA1 HIS 188 HB3 0.08 0.13 -0.07 -0.04 3.20 3.30 1wbzA1 HIS 188 HD2 0.10 0.05 -0.27 -0.04 6.97 6.81 1wbzA1 HIS 188 HE1 -0.31 0.00 -0.10 -0.04 7.75 7.30 1wbzA1 VAL 189 H 0.32 0.20 0.17 -0.55 8.24 8.38 1wbzA1 VAL 189 HA 0.30 0.37 1.19 -0.75 4.13 5.23 1wbzA1 VAL 189 HB 0.48 -0.01 -0.06 -0.04 2.12 2.49 1wbzA1 VAL 189 HG13 0.51 -0.01 -0.22 -0.04 0.97 1.21 1wbzA1 VAL 189 HG23 0.23 -0.02 -0.32 -0.04 0.95 0.80 1wbzA1 THR 190 H 0.32 0.65 0.35 -0.55 8.28 9.05 1wbzA1 THR 190 HA 0.22 0.19 1.01 -0.75 4.39 5.05 1wbzA1 THR 190 HB -0.07 -0.00 0.09 -0.04 4.32 4.30 1wbzA1 THR 190 HG23 0.26 0.01 -0.09 -0.04 1.22 1.36 1wbzA1 HIS 191 H -0.47 0.22 0.19 -0.55 8.41 7.81 1wbzA1 HIS 191 HA -0.68 0.32 0.97 -0.75 4.63 4.48 1wbzA1 HIS 191 HB2 -2.88 -0.03 -0.08 -0.04 3.26 0.23 1wbzA1 HIS 191 HB3 -1.02 -0.01 0.13 -0.04 3.20 2.26 1wbzA1 HIS 191 HD2 -1.67 -0.03 -0.06 -0.04 6.97 5.17 1wbzA1 HIS 191 HE1 -0.16 -0.01 -0.10 -0.04 7.75 7.44 1wbzA1 HIS 192 H -0.55 0.59 0.38 -0.55 8.41 8.29 1wbzA1 HIS 192 HA -0.09 0.15 0.93 -0.75 4.63 4.86 1wbzA1 HIS 192 HB2 -0.20 -0.01 -0.05 -0.04 3.26 2.96 1wbzA1 HIS 192 HB3 -0.11 0.01 0.07 -0.04 3.20 3.12 1wbzA1 HIS 192 HD2 -0.22 0.05 -0.31 -0.04 6.97 6.44 1wbzA1 HIS 192 HE1 0.03 0.01 -0.08 -0.04 7.75 7.66 1wbzA1 SER 193 H 0.01 0.12 0.17 -0.55 8.46 8.22 1wbzA1 SER 193 HA -0.07 0.09 0.54 -0.75 4.49 4.30 1wbzA1 SER 193 HB2 -0.01 -0.03 0.10 -0.04 3.95 3.96 1wbzA1 SER 193 HB3 -0.02 0.13 0.08 -0.04 3.93 4.08 1wbzA1 ARG 194 H -0.07 0.47 0.34 -0.55 8.46 8.64 1wbzA1 ARG 194 HA -0.06 0.12 0.57 -0.75 4.34 4.21 1wbzA1 ARG 194 HB2 -0.10 0.04 -0.38 -0.04 1.90 1.42 1wbzA1 ARG 194 HB3 -0.07 0.01 0.01 -0.04 1.80 1.71 1wbzA1 ARG 194 HG2 -0.13 -0.04 -0.58 -0.04 1.67 0.89 1wbzA1 ARG 194 HG3 -0.14 -0.03 -0.38 -0.04 1.67 1.08 1wbzA1 ARG 194 HD2 -0.08 0.10 0.00 -0.04 3.22 3.20 1wbzA1 ARG 194 HD3 -0.11 -0.05 -0.14 -0.04 3.22 2.87 1wbzA1 PRO 195 HA -0.02 0.06 0.53 -0.51 4.44 4.50 1wbzA1 PRO 195 HB2 -0.03 0.00 -0.01 -0.04 2.28 2.20 1wbzA1 PRO 195 HB3 -0.02 0.01 0.09 -0.04 2.02 2.06 1wbzA1 PRO 195 HG2 -0.03 0.04 0.05 -0.04 2.03 2.05 1wbzA1 PRO 195 HG3 -0.03 0.05 0.04 -0.04 2.03 2.05 1wbzA1 PRO 195 HD2 -0.04 0.09 0.13 -0.04 3.68 3.82 1wbzA1 PRO 195 HD3 -0.04 0.14 0.14 -0.04 3.65 3.85 1wbzA1 GLU 196 H -0.02 0.08 0.18 -0.55 8.60 8.29 1wbzA1 GLU 196 HA -0.02 0.02 0.38 -0.75 4.29 3.92 1wbzA1 GLU 196 HB2 -0.02 0.06 0.06 -0.04 2.09 2.15 1wbzA1 GLU 196 HB3 -0.02 0.02 0.17 -0.04 1.99 2.12 1wbzA1 GLU 196 HG2 -0.02 -0.02 -0.23 -0.04 2.34 2.02 1wbzA1 GLU 196 HG3 -0.02 0.03 -0.03 -0.04 2.34 2.29 1wbzA1 ASP 197 H -0.03 0.12 0.17 -0.55 8.40 8.11 1wbzA1 ASP 197 HA -0.02 0.18 0.45 -0.75 4.63 4.49 1wbzA1 ASP 197 HB2 -0.02 0.00 0.23 -0.04 2.71 2.88 1wbzA1 ASP 197 HB3 -0.01 -0.00 0.04 -0.04 2.70 2.69 1wbzA1 LYS 198 H -0.05 0.51 -0.29 -0.55 8.42 8.03 1wbzA1 LYS 198 HA -0.09 0.14 0.99 -0.75 4.32 4.61 1wbzA1 LYS 198 HB2 -0.07 0.07 -0.08 -0.04 1.87 1.75 1wbzA1 LYS 198 HB3 -0.11 0.03 -0.03 -0.04 1.79 1.64 1wbzA1 LYS 198 HG2 -0.05 -0.17 -0.48 -0.04 1.46 0.72 1wbzA1 LYS 198 HG3 -0.06 -0.00 -0.14 -0.04 1.46 1.22 1wbzA1 LYS 198 HD2 -0.09 0.02 -0.26 -0.04 1.69 1.32 1wbzA1 LYS 198 HD3 -0.08 0.03 -0.26 -0.04 1.68 1.33 1wbzA1 LYS 198 HE2 -0.05 0.01 -0.10 -0.04 2.99 2.81 1wbzA1 LYS 198 HE3 -0.04 -0.01 -0.08 -0.04 2.99 2.82 1wbzA1 VAL 199 H -0.18 0.66 0.30 -0.55 8.24 8.47 1wbzA1 VAL 199 HA -0.20 0.13 0.75 -0.75 4.13 4.06 1wbzA1 VAL 199 HB -0.59 0.12 0.13 -0.04 2.12 1.74 1wbzA1 VAL 199 HG13 -0.06 -0.03 -0.21 -0.04 0.97 0.64 1wbzA1 VAL 199 HG23 -0.34 -0.01 -0.25 -0.04 0.95 0.31 1wbzA1 THR 200 H -0.33 0.78 0.28 -0.55 8.28 8.47 1wbzA1 THR 200 HA -0.31 0.31 1.06 -0.75 4.39 4.69 1wbzA1 THR 200 HB -0.13 -0.06 0.05 -0.04 4.32 4.14 1wbzA1 THR 200 HG23 -0.21 -0.01 -0.25 -0.04 1.22 0.71 1wbzA1 LEU 201 H -0.47 0.55 0.33 -0.55 8.37 8.23 1wbzA1 LEU 201 HA -0.28 0.32 0.96 -0.75 4.35 4.61 1wbzA1 LEU 201 HB2 -1.00 -0.05 0.15 -0.04 1.64 0.70 1wbzA1 LEU 201 HB3 -0.17 0.00 -0.01 -0.04 1.64 1.42 1wbzA1 LEU 201 HG -0.52 -0.01 -0.11 -0.04 1.64 0.96 1wbzA1 LEU 201 HD13 -0.26 -0.02 -0.01 -0.04 0.93 0.60 1wbzA1 LEU 201 HD23 -0.38 0.02 -0.05 -0.04 0.89 0.44 1wbzA1 ARG 202 H 0.06 0.64 0.22 -0.55 8.46 8.83 1wbzA1 ARG 202 HA 0.06 0.20 0.93 -0.75 4.34 4.78 1wbzA1 ARG 202 HB2 -0.26 -0.01 -0.18 -0.04 1.90 1.41 1wbzA1 ARG 202 HB3 0.11 -0.06 0.06 -0.04 1.80 1.86 1wbzA1 ARG 202 HG2 -0.90 -0.03 -0.18 -0.04 1.67 0.51 1wbzA1 ARG 202 HG3 -0.74 0.09 -0.26 -0.04 1.67 0.72 1wbzA1 ARG 202 HD2 -3.73 -0.01 -0.21 -0.04 3.22 -0.76 1wbzA1 ARG 202 HD3 -1.40 0.00 -0.24 -0.04 3.22 1.55 1wbzA1 CYS 203 H 0.38 0.82 0.36 -0.55 8.50 9.52 1wbzA1 CYS 203 HA 0.17 0.18 0.93 -0.75 4.58 5.12 1wbzA1 CYS 203 HB2 -0.13 -0.04 -0.01 -0.04 2.97 2.74 1wbzA1 CYS 203 HB3 -0.01 0.01 0.16 -0.04 2.97 3.08 1wbzA1 TRP 204 H 0.21 0.69 0.39 -0.55 7.97 8.72 1wbzA1 TRP 204 HA 0.19 0.20 0.95 -0.75 4.62 5.21 1wbzA1 TRP 204 HB2 -0.47 -0.05 0.15 -0.04 3.23 2.82 1wbzA1 TRP 204 HB3 0.08 0.04 -0.04 -0.04 3.23 3.27 1wbzA1 TRP 204 HD1 -0.30 0.11 -0.05 -0.04 7.22 6.95 1wbzA1 TRP 204 HE1 -0.07 -0.04 -0.10 -0.04 10.20 9.95 1wbzA1 TRP 204 HE3 0.26 0.07 -0.08 -0.04 7.59 7.80 1wbzA1 TRP 204 HZ2 -0.23 -0.02 -0.10 -0.04 7.44 7.05 1wbzA1 TRP 204 HZ3 0.31 0.01 -0.10 -0.04 7.13 7.31 1wbzA1 TRP 204 HH2 0.10 0.00 -0.09 -0.04 7.19 7.17 1wbzA1 ALA 205 H 0.35 0.73 0.37 -0.55 8.40 9.30 1wbzA1 ALA 205 HA 0.22 0.20 0.71 -0.75 4.34 4.71 1wbzA1 ALA 205 HB3 0.04 -0.02 -0.02 -0.04 1.41 1.38 1wbzA1 LEU 206 H 0.29 0.71 0.33 -0.55 8.37 9.15 1wbzA1 LEU 206 HA 0.28 0.17 1.06 -0.75 4.35 5.11 1wbzA1 LEU 206 HB2 0.19 0.06 0.06 -0.04 1.64 1.91 1wbzA1 LEU 206 HB3 0.14 -0.03 0.08 -0.04 1.64 1.78 1wbzA1 LEU 206 HG 0.40 -0.07 -0.37 -0.04 1.64 1.56 1wbzA1 LEU 206 HD13 0.11 -0.00 -0.08 -0.04 0.93 0.91 1wbzA1 LEU 206 HD23 0.34 0.02 -0.00 -0.04 0.89 1.21 1wbzA1 GLY 207 H 0.03 0.20 0.19 -0.55 8.43 8.31 1wbzA1 GLY 207 HA2 0.01 -0.06 0.30 -0.51 4.01 3.76 1wbzA1 GLY 207 HA3 0.08 0.08 0.32 -0.51 4.01 3.98 1wbzA1 PHE 208 H -0.23 0.22 -0.11 -0.55 8.34 7.67 1wbzA1 PHE 208 HA 0.01 0.36 0.43 -0.75 4.62 4.66 1wbzA1 PHE 208 HB2 -0.52 0.11 -0.04 -0.04 3.15 2.67 1wbzA1 PHE 208 HB3 -0.19 -0.09 -0.32 -0.04 3.06 2.42 1wbzA1 PHE 208 HD2 0.10 0.12 -0.39 -0.04 7.28 7.08 1wbzA1 PHE 208 HE2 0.10 0.16 -0.20 -0.04 7.38 7.40 1wbzA1 PHE 208 HZ 0.11 -0.01 -0.43 -0.04 7.32 6.95 1wbzA1 TYR 209 H 0.33 0.75 0.31 -0.55 8.29 9.13 1wbzA1 TYR 209 HA 0.39 -0.06 0.42 -0.75 4.56 4.56 1wbzA1 TYR 209 HB2 0.18 0.07 -0.12 -0.04 3.06 3.15 1wbzA1 TYR 209 HB3 0.17 -0.08 -0.01 -0.04 2.98 3.01 1wbzA1 TYR 209 HD2 0.28 0.08 -0.13 -0.04 7.15 7.35 1wbzA1 TYR 209 HE2 0.21 0.09 0.00 -0.04 6.85 7.11 1wbzA1 PRO 210 HA -1.22 0.11 0.33 -0.51 4.44 3.16 1wbzA1 PRO 210 HB2 -0.26 -0.12 0.06 -0.04 2.28 1.92 1wbzA1 PRO 210 HB3 -0.52 0.05 0.15 -0.04 2.02 1.66 1wbzA1 PRO 210 HG2 -0.16 0.00 0.10 -0.04 2.03 1.94 1wbzA1 PRO 210 HG3 -0.21 0.21 0.11 -0.04 2.03 2.10 1wbzA1 PRO 210 HD2 -0.13 -0.02 0.18 -0.04 3.68 3.67 1wbzA1 PRO 210 HD3 0.06 0.27 0.62 -0.04 3.65 4.56 1wbzA1 ALA 211 H -0.47 0.13 0.09 -0.55 8.40 7.60 1wbzA1 ALA 211 HA -0.20 0.10 0.18 -0.75 4.34 3.67 1wbzA1 ALA 211 HB3 -1.07 0.00 -0.01 -0.04 1.41 0.29 1wbzA1 ASP 212 H -0.14 0.00 -0.24 -0.55 8.40 7.48 1wbzA1 ASP 212 HA -0.06 0.02 0.33 -0.75 4.63 4.16 1wbzA1 ASP 212 HB2 -0.13 -0.01 0.06 -0.04 2.71 2.58 1wbzA1 ASP 212 HB3 -0.09 0.03 -0.05 -0.04 2.70 2.55 1wbzA1 ILE 213 H -0.03 0.25 0.28 -0.55 8.25 8.20 1wbzA1 ILE 213 HA -0.03 0.22 0.68 -0.75 4.18 4.29 1wbzA1 ILE 213 HB -0.29 0.13 -0.34 -0.04 1.89 1.35 1wbzA1 ILE 213 HG12 -0.20 -0.06 -0.16 -0.04 1.49 1.02 1wbzA1 ILE 213 HG13 -0.12 0.22 0.09 -0.04 1.21 1.36 1wbzA1 ILE 213 HG23 -0.10 -0.02 -0.16 -0.04 0.93 0.61 1wbzA1 ILE 213 HD13 -0.89 -0.02 -0.14 -0.04 0.88 -0.22 1wbzA1 THR 214 H 0.03 0.54 0.30 -0.55 8.28 8.61 1wbzA1 THR 214 HA 0.00 0.14 0.75 -0.75 4.39 4.53 1wbzA1 THR 214 HB 0.11 -0.06 0.09 -0.04 4.32 4.42 1wbzA1 THR 214 HG23 -0.02 0.01 -0.09 -0.04 1.22 1.07 1wbzA1 LEU 215 H 0.02 0.24 0.13 -0.55 8.37 8.22 1wbzA1 LEU 215 HA 0.01 0.37 1.00 -0.75 4.35 4.97 1wbzA1 LEU 215 HB2 0.02 -0.02 0.02 -0.04 1.64 1.62 1wbzA1 LEU 215 HB3 -0.05 0.02 -0.05 -0.04 1.64 1.52 1wbzA1 LEU 215 HG -0.02 -0.05 -0.27 -0.04 1.64 1.26 1wbzA1 LEU 215 HD13 0.03 0.02 -0.31 -0.04 0.93 0.63 1wbzA1 LEU 215 HD23 -0.07 0.04 -0.19 -0.04 0.89 0.63 1wbzA1 THR 216 H 0.03 0.61 0.32 -0.55 8.28 8.69 1wbzA1 THR 216 HA 0.11 0.19 0.89 -0.75 4.39 4.82 1wbzA1 THR 216 HB 0.11 0.01 0.02 -0.04 4.32 4.42 1wbzA1 THR 216 HG23 0.12 0.02 -0.26 -0.04 1.22 1.07 1wbzA1 TRP 217 H 0.32 0.22 0.18 -0.55 7.97 8.13 1wbzA1 TRP 217 HA 0.18 0.33 1.07 -0.75 4.62 5.45 1wbzA1 TRP 217 HB2 0.10 0.02 0.10 -0.04 3.23 3.41 1wbzA1 TRP 217 HB3 0.17 0.01 -0.04 -0.04 3.23 3.33 1wbzA1 TRP 217 HD1 0.07 0.01 -0.28 -0.04 7.22 6.98 1wbzA1 TRP 217 HE1 0.04 0.24 -0.20 -0.04 10.20 10.24 1wbzA1 TRP 217 HE3 0.24 0.06 -0.16 -0.04 7.59 7.68 1wbzA1 TRP 217 HZ2 0.03 -0.06 -0.40 -0.04 7.44 6.98 1wbzA1 TRP 217 HZ3 0.20 0.08 -0.40 -0.04 7.13 6.98 1wbzA1 TRP 217 HH2 0.12 -0.05 -0.20 -0.04 7.19 7.02 1wbzA1 GLN 218 H 0.49 0.69 0.35 -0.55 8.47 9.46 1wbzA1 GLN 218 HA 0.21 0.19 1.04 -0.75 4.36 5.05 1wbzA1 GLN 218 HB2 0.26 0.03 0.05 -0.04 2.15 2.45 1wbzA1 GLN 218 HB3 0.12 -0.20 -0.11 -0.04 2.02 1.79 1wbzA1 GLN 218 HG2 0.03 -0.03 -0.29 -0.04 2.40 2.07 1wbzA1 GLN 218 HG3 0.07 0.01 -0.42 -0.04 2.39 2.01 1wbzA1 GLN 218 HE21 -0.51 0.05 -0.12 -0.04 6.97 6.35 1wbzA1 GLN 218 HE22 -0.47 0.00 -0.17 -0.04 7.69 7.01 1wbzA1 LEU 219 H 0.12 0.55 0.23 -0.55 8.37 8.73 1wbzA1 LEU 219 HA -0.24 0.23 0.94 -0.75 4.35 4.52 1wbzA1 LEU 219 HB2 -0.02 -0.04 0.04 -0.04 1.64 1.59 1wbzA1 LEU 219 HB3 0.02 0.00 0.12 -0.04 1.64 1.75 1wbzA1 LEU 219 HG -0.04 0.02 -0.22 -0.04 1.64 1.36 1wbzA1 LEU 219 HD13 -0.43 0.05 0.01 -0.04 0.93 0.51 1wbzA1 LEU 219 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.82 1wbzA1 ASN 220 H -0.04 0.61 0.21 -0.55 8.53 8.76 1wbzA1 ASN 220 HA -0.01 0.05 0.31 -0.75 4.76 4.36 1wbzA1 ASN 220 HB2 0.01 0.17 -0.35 -0.04 2.88 2.67 1wbzA1 ASN 220 HB3 0.00 -0.02 0.10 -0.04 2.79 2.84 1wbzA1 ASN 220 HD21 0.17 -0.03 -0.03 -0.04 7.03 7.10 1wbzA1 ASN 220 HD22 0.05 0.02 -0.09 -0.04 7.74 7.67 1wbzA1 GLY 221 H 0.06 -0.05 -0.64 -0.55 8.43 7.25 1wbzA1 GLY 221 HA2 0.04 -0.08 0.25 -0.51 4.01 3.70 1wbzA1 GLY 221 HA3 0.03 0.17 0.65 -0.51 4.01 4.34 1wbzA1 GLU 222 H 0.04 0.01 -0.08 -0.55 8.60 8.02 1wbzA1 GLU 222 HA 0.02 -0.01 0.44 -0.75 4.29 3.99 1wbzA1 GLU 222 HB2 0.02 0.09 0.26 -0.04 2.09 2.41 1wbzA1 GLU 222 HB3 0.03 0.28 -0.36 -0.04 1.99 1.90 1wbzA1 GLU 222 HG2 0.03 0.00 -0.06 -0.04 2.34 2.28 1wbzA1 GLU 222 HG3 0.05 -0.10 -0.43 -0.04 2.34 1.82 1wbzA1 GLU 223 H 0.03 0.15 0.16 -0.55 8.60 8.40 1wbzA1 GLU 223 HA 0.10 0.20 0.56 -0.75 4.29 4.40 1wbzA1 GLU 223 HB2 0.03 -0.02 0.14 -0.04 2.09 2.19 1wbzA1 GLU 223 HB3 0.06 0.05 -0.07 -0.04 1.99 1.98 1wbzA1 GLU 223 HG2 0.04 0.06 -0.11 -0.04 2.34 2.28 1wbzA1 GLU 223 HG3 -0.00 -0.05 -0.03 -0.04 2.34 2.22 1wbzA1 LEU 224 H 0.19 0.68 0.28 -0.55 8.37 8.97 1wbzA1 LEU 224 HA 0.10 0.07 0.68 -0.75 4.35 4.43 1wbzA1 LEU 224 HB2 0.23 0.01 0.14 -0.04 1.64 1.98 1wbzA1 LEU 224 HB3 0.11 0.01 0.01 -0.04 1.64 1.72 1wbzA1 LEU 224 HG 0.21 -0.05 -0.09 -0.04 1.64 1.66 1wbzA1 LEU 224 HD13 0.36 -0.00 -0.19 -0.04 0.93 1.06 1wbzA1 LEU 224 HD23 0.14 0.02 -0.05 -0.04 0.89 0.96 1wbzA1 ILE 225 H 0.06 0.35 0.02 -0.55 8.25 8.13 1wbzA1 ILE 225 HA 0.05 0.13 0.58 -0.75 4.18 4.19 1wbzA1 ILE 225 HB 0.03 -0.00 0.03 -0.04 1.89 1.91 1wbzA1 ILE 225 HG12 0.02 0.03 -0.10 -0.04 1.49 1.40 1wbzA1 ILE 225 HG13 0.02 0.01 0.04 -0.04 1.21 1.24 1wbzA1 ILE 225 HG23 0.02 0.03 0.09 -0.04 0.93 1.02 1wbzA1 ILE 225 HD13 0.00 -0.00 -0.00 -0.04 0.88 0.84 1wbzA1 GLN 226 H 0.03 0.06 0.06 -0.55 8.47 8.08 1wbzA1 GLN 226 HA 0.02 0.03 0.24 -0.75 4.36 3.89 1wbzA1 GLN 226 HB2 0.02 -0.03 0.14 -0.04 2.15 2.25 1wbzA1 GLN 226 HB3 0.02 -0.00 0.06 -0.04 2.02 2.05 1wbzA1 GLN 226 HG2 0.01 0.03 -0.08 -0.04 2.40 2.32 1wbzA1 GLN 226 HG3 0.01 0.00 0.05 -0.04 2.39 2.42 1wbzA1 GLN 226 HE21 0.01 -0.00 0.00 -0.04 6.97 6.94 1wbzA1 GLN 226 HE22 0.01 0.02 -0.01 -0.04 7.69 7.66 1wbzA1 ASP 227 H 0.03 -0.00 -0.49 -0.55 8.40 7.39 1wbzA1 ASP 227 HA 0.01 0.20 0.70 -0.75 4.63 4.79 1wbzA1 ASP 227 HB2 -0.00 -0.02 0.05 -0.04 2.71 2.70 1wbzA1 ASP 227 HB3 0.00 0.12 -0.14 -0.04 2.70 2.64 1wbzA1 MET 228 H 0.05 0.28 0.15 -0.55 8.47 8.40 1wbzA1 MET 228 HA 0.02 0.16 0.97 -0.75 4.52 4.92 1wbzA1 MET 228 HB2 0.15 0.10 0.18 -0.04 2.15 2.53 1wbzA1 MET 228 HB3 0.13 0.04 0.15 -0.04 2.03 2.31 1wbzA1 MET 228 HG2 0.11 -0.01 0.08 -0.04 2.63 2.76 1wbzA1 MET 228 HG3 0.15 0.06 -0.13 -0.04 2.56 2.60 1wbzA1 MET 228 HE3 0.18 0.01 0.15 -0.04 2.10 2.40 1wbzA1 GLU 229 H 0.08 0.43 0.27 -0.55 8.60 8.83 1wbzA1 GLU 229 HA 0.04 0.15 0.88 -0.75 4.29 4.61 1wbzA1 GLU 229 HB2 0.08 0.01 0.04 -0.04 2.09 2.17 1wbzA1 GLU 229 HB3 0.23 -0.07 0.06 -0.04 1.99 2.17 1wbzA1 GLU 229 HG2 0.24 0.03 -0.12 -0.04 2.34 2.45 1wbzA1 GLU 229 HG3 0.07 0.03 0.10 -0.04 2.34 2.49 1wbzA1 LEU 230 H -0.10 0.26 0.21 -0.55 8.37 8.19 1wbzA1 LEU 230 HA -0.45 0.12 0.59 -0.75 4.35 3.86 1wbzA1 LEU 230 HB2 -0.23 0.14 0.28 -0.04 1.64 1.79 1wbzA1 LEU 230 HB3 -0.05 0.01 0.08 -0.04 1.64 1.64 1wbzA1 LEU 230 HG -0.13 -0.01 -0.15 -0.04 1.64 1.30 1wbzA1 LEU 230 HD13 -0.04 0.00 -0.01 -0.04 0.93 0.85 1wbzA1 LEU 230 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.72 1wbzA1 VAL 231 H -0.90 0.38 0.28 -0.55 8.24 7.45 1wbzA1 VAL 231 HA -0.45 0.15 0.92 -0.75 4.13 3.99 1wbzA1 VAL 231 HB -0.39 0.14 0.08 -0.04 2.12 1.90 1wbzA1 VAL 231 HG13 -0.81 -0.01 -0.09 -0.04 0.97 0.02 1wbzA1 VAL 231 HG23 -1.16 0.01 0.00 -0.04 0.95 -0.23 1wbzA1 GLU 232 H -0.17 0.09 0.12 -0.55 8.60 8.09 1wbzA1 GLU 232 HA -0.09 0.03 0.61 -0.75 4.29 4.08 1wbzA1 GLU 232 HB2 -0.06 -0.02 0.09 -0.04 2.09 2.07 1wbzA1 GLU 232 HB3 -0.04 0.09 0.08 -0.04 1.99 2.09 1wbzA1 GLU 232 HG2 -0.08 -0.04 0.08 -0.04 2.34 2.26 1wbzA1 GLU 232 HG3 -0.04 0.01 0.05 -0.04 2.34 2.32 1wbzA1 THR 233 H -0.03 0.05 0.21 -0.55 8.28 7.96 1wbzA1 THR 233 HA 0.08 0.26 0.69 -0.75 4.39 4.67 1wbzA1 THR 233 HB 0.01 -0.09 0.10 -0.04 4.32 4.31 1wbzA1 THR 233 HG23 0.22 0.05 -0.07 -0.04 1.22 1.39 1wbzA1 ARG 234 H 0.17 0.48 0.40 -0.55 8.46 8.95 1wbzA1 ARG 234 HA 0.15 0.18 0.91 -0.75 4.34 4.82 1wbzA1 ARG 234 HB2 0.06 0.03 0.00 -0.04 1.90 1.95 1wbzA1 ARG 234 HB3 0.04 0.10 -0.22 -0.04 1.80 1.68 1wbzA1 ARG 234 HG2 0.11 0.05 0.11 -0.04 1.67 1.90 1wbzA1 ARG 234 HG3 0.09 0.01 -0.20 -0.04 1.67 1.53 1wbzA1 ARG 234 HD2 0.07 -0.01 -0.07 -0.04 3.22 3.18 1wbzA1 ARG 234 HD3 0.01 0.07 -0.06 -0.04 3.22 3.20 1wbzA1 PRO 235 HA -0.47 0.18 0.68 -0.51 4.44 4.32 1wbzA1 PRO 235 HB2 -0.16 -0.08 0.00 -0.04 2.28 2.00 1wbzA1 PRO 235 HB3 -0.21 0.05 0.08 -0.04 2.02 1.90 1wbzA1 PRO 235 HG2 -0.01 0.04 0.09 -0.04 2.03 2.12 1wbzA1 PRO 235 HG3 0.04 0.05 0.07 -0.04 2.03 2.15 1wbzA1 PRO 235 HD2 0.07 0.11 0.21 -0.04 3.68 4.03 1wbzA1 PRO 235 HD3 0.17 0.16 0.18 -0.04 3.65 4.11 1wbzA1 ALA 236 H -0.29 0.69 0.34 -0.55 8.40 8.59 1wbzA1 ALA 236 HA -0.03 0.16 0.58 -0.75 4.34 4.29 1wbzA1 ALA 236 HB3 -0.08 -0.02 0.01 -0.04 1.41 1.28 1wbzA1 GLY 237 H -0.18 0.05 -0.10 -0.55 8.43 7.66 1wbzA1 GLY 237 HA2 -0.08 0.04 0.25 -0.51 4.01 3.70 1wbzA1 GLY 237 HA3 -0.06 0.24 0.74 -0.51 4.01 4.42 1wbzA1 ASP 238 H -0.12 0.00 -0.12 -0.55 8.40 7.61 1wbzA1 ASP 238 HA -0.07 0.27 0.84 -0.75 4.63 4.92 1wbzA1 ASP 238 HB2 -0.05 0.06 0.14 -0.04 2.71 2.82 1wbzA1 ASP 238 HB3 -0.05 0.06 -0.10 -0.04 2.70 2.57 1wbzA1 GLY 239 H -0.17 0.04 -0.11 -0.55 8.43 7.65 1wbzA1 GLY 239 HA2 -0.12 0.02 0.31 -0.51 4.01 3.71 1wbzA1 GLY 239 HA3 -0.12 0.22 0.66 -0.51 4.01 4.26 1wbzA1 THR 240 H -0.17 -0.08 -0.33 -0.55 8.28 7.14 1wbzA1 THR 240 HA 0.04 0.38 0.84 -0.75 4.39 4.90 1wbzA1 THR 240 HB -0.05 0.05 -0.21 -0.04 4.32 4.06 1wbzA1 THR 240 HG23 0.00 0.04 -0.23 -0.04 1.22 0.99 1wbzA1 PHE 241 H -0.31 0.54 0.25 -0.55 8.34 8.27 1wbzA1 PHE 241 HA -0.20 0.16 1.01 -0.75 4.62 4.83 1wbzA1 PHE 241 HB2 -0.84 0.11 -0.09 -0.04 3.15 2.29 1wbzA1 PHE 241 HB3 -0.30 0.01 -0.01 -0.04 3.06 2.72 1wbzA1 PHE 241 HD2 -0.00 0.10 -0.30 -0.04 7.28 7.03 1wbzA1 PHE 241 HE2 0.15 0.04 -0.08 -0.04 7.38 7.45 1wbzA1 PHE 241 HZ 0.09 0.01 -0.06 -0.04 7.32 7.32 1wbzA1 GLN 242 H 0.06 0.56 0.39 -0.55 8.47 8.93 1wbzA1 GLN 242 HA 0.22 0.27 1.04 -0.75 4.36 5.14 1wbzA1 GLN 242 HB2 0.18 -0.00 0.02 -0.04 2.15 2.31 1wbzA1 GLN 242 HB3 0.35 0.03 0.07 -0.04 2.02 2.43 1wbzA1 GLN 242 HG2 0.12 -0.04 -0.05 -0.04 2.40 2.39 1wbzA1 GLN 242 HG3 0.03 -0.06 -0.25 -0.04 2.39 2.07 1wbzA1 GLN 242 HE21 0.10 0.02 -0.03 -0.04 6.97 7.01 1wbzA1 GLN 242 HE22 0.06 -0.06 -0.03 -0.04 7.69 7.62 1wbzA1 LYS 243 H 0.46 0.63 0.39 -0.55 8.42 9.34 1wbzA1 LYS 243 HA 0.02 0.12 0.41 -0.75 4.32 4.12 1wbzA1 LYS 243 HB2 0.29 0.02 -0.13 -0.04 1.87 2.01 1wbzA1 LYS 243 HB3 0.13 -0.05 -0.03 -0.04 1.79 1.80 1wbzA1 LYS 243 HG2 -0.09 0.04 0.09 -0.04 1.46 1.46 1wbzA1 LYS 243 HG3 -0.07 0.15 0.06 -0.04 1.46 1.55 1wbzA1 LYS 243 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 1wbzA1 LYS 243 HD3 -0.02 -0.09 -0.10 -0.04 1.68 1.44 1wbzA1 LYS 243 HE2 -0.04 -0.02 0.04 -0.04 2.99 2.93 1wbzA1 LYS 243 HE3 -0.08 0.03 0.06 -0.04 2.99 2.96 1wbzA1 TRP 244 H -0.40 0.22 0.22 -0.55 7.97 7.47 1wbzA1 TRP 244 HA -0.18 0.30 0.53 -0.75 4.62 4.52 1wbzA1 TRP 244 HB2 -0.77 0.02 -0.02 -0.04 3.23 2.43 1wbzA1 TRP 244 HB3 -1.08 0.01 0.04 -0.04 3.23 2.16 1wbzA1 TRP 244 HD1 -1.07 0.02 -0.17 -0.04 7.22 5.95 1wbzA1 TRP 244 HE1 -0.17 0.02 -0.11 -0.04 10.20 9.90 1wbzA1 TRP 244 HE3 -0.20 0.05 -0.65 -0.04 7.59 6.75 1wbzA1 TRP 244 HZ2 -0.10 0.02 -0.14 -0.04 7.44 7.18 1wbzA1 TRP 244 HZ3 -0.10 -0.01 -0.39 -0.04 7.13 6.59 1wbzA1 TRP 244 HH2 -0.10 0.01 -0.19 -0.04 7.19 6.87 1wbzA1 ALA 245 H 0.26 0.56 0.32 -0.55 8.40 8.99 1wbzA1 ALA 245 HA 0.29 0.28 0.95 -0.75 4.34 5.10 1wbzA1 ALA 245 HB3 0.18 0.00 -0.02 -0.04 1.41 1.53 1wbzA1 SER 246 H 0.36 0.84 0.41 -0.55 8.46 9.52 1wbzA1 SER 246 HA 0.16 0.26 1.15 -0.75 4.49 5.30 1wbzA1 SER 246 HB2 -0.16 0.05 0.00 -0.04 3.95 3.80 1wbzA1 SER 246 HB3 -0.18 -0.09 -0.09 -0.04 3.93 3.54 1wbzA1 VAL 247 H -0.52 0.58 0.41 -0.55 8.24 8.16 1wbzA1 VAL 247 HA -0.22 0.18 0.85 -0.75 4.13 4.18 1wbzA1 VAL 247 HB -0.43 0.07 -0.00 -0.04 2.12 1.71 1wbzA1 VAL 247 HG13 -0.22 0.01 -0.07 -0.04 0.97 0.66 1wbzA1 VAL 247 HG23 -1.42 -0.02 -0.05 -0.04 0.95 -0.58 1wbzA1 VAL 248 H -0.21 0.24 0.20 -0.55 8.24 7.92 1wbzA1 VAL 248 HA -0.28 0.30 1.03 -0.75 4.13 4.43 1wbzA1 VAL 248 HB -0.13 -0.02 0.13 -0.04 2.12 2.07 1wbzA1 VAL 248 HG13 -0.13 0.00 -0.16 -0.04 0.97 0.64 1wbzA1 VAL 248 HG23 -0.13 -0.01 -0.10 -0.04 0.95 0.67 1wbzA1 VAL 249 H -0.30 0.64 0.36 -0.55 8.24 8.39 1wbzA1 VAL 249 HA -0.24 0.20 0.84 -0.75 4.13 4.18 1wbzA1 VAL 249 HB -0.47 0.05 -0.00 -0.04 2.12 1.65 1wbzA1 VAL 249 HG13 -1.21 0.01 -0.30 -0.04 0.97 -0.57 1wbzA1 VAL 249 HG23 -0.35 0.03 -0.25 -0.04 0.95 0.34 1wbzA1 PRO 250 HA -0.07 0.20 0.73 -0.51 4.44 4.80 1wbzA1 PRO 250 HB2 -0.05 -0.03 0.01 -0.04 2.28 2.16 1wbzA1 PRO 250 HB3 -0.04 0.08 0.14 -0.04 2.02 2.16 1wbzA1 PRO 250 HG2 -0.04 0.04 0.08 -0.04 2.03 2.07 1wbzA1 PRO 250 HG3 -0.03 0.06 0.08 -0.04 2.03 2.09 1wbzA1 PRO 250 HD2 0.04 0.07 0.16 -0.04 3.68 3.92 1wbzA1 PRO 250 HD3 -0.02 0.17 0.21 -0.04 3.65 3.96 1wbzA1 LEU 251 H -0.04 0.72 0.25 -0.55 8.37 8.75 1wbzA1 LEU 251 HA 0.00 -0.03 0.46 -0.75 4.35 4.03 1wbzA1 LEU 251 HB2 -0.02 0.03 -0.18 -0.04 1.64 1.43 1wbzA1 LEU 251 HB3 -0.01 0.02 0.08 -0.04 1.64 1.69 1wbzA1 LEU 251 HG 0.03 -0.00 -0.19 -0.04 1.64 1.43 1wbzA1 LEU 251 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.90 1wbzA1 LEU 251 HD23 0.01 0.02 -0.04 -0.04 0.89 0.84 1wbzA1 GLY 252 H 0.07 0.09 0.13 -0.55 8.43 8.18 1wbzA1 GLY 252 HA2 0.08 0.00 0.37 -0.51 4.01 3.96 1wbzA1 GLY 252 HA3 0.04 0.21 0.72 -0.51 4.01 4.46 1wbzA1 LYS 253 H 0.03 0.63 -0.34 -0.55 8.42 8.19 1wbzA1 LYS 253 HA 0.03 0.20 0.78 -0.75 4.32 4.58 1wbzA1 LYS 253 HB2 0.01 0.10 0.05 -0.04 1.87 1.99 1wbzA1 LYS 253 HB3 -0.26 -0.05 0.15 -0.04 1.79 1.59 1wbzA1 LYS 253 HG2 -0.12 0.06 -0.19 -0.04 1.46 1.17 1wbzA1 LYS 253 HG3 -0.25 -0.01 -0.02 -0.04 1.46 1.15 1wbzA1 LYS 253 HD2 -1.23 -0.02 -0.02 -0.04 1.69 0.38 1wbzA1 LYS 253 HD3 -0.23 0.09 -0.27 -0.04 1.68 1.23 1wbzA1 LYS 253 HE2 -0.10 0.02 -0.08 -0.04 2.99 2.79 1wbzA1 LYS 253 HE3 -0.21 -0.01 -0.04 -0.04 2.99 2.69 1wbzA1 GLU 254 H 0.20 0.09 -0.21 -0.55 8.60 8.13 1wbzA1 GLU 254 HA 0.19 0.07 0.18 -0.75 4.29 3.97 1wbzA1 GLU 254 HB2 0.41 0.02 0.04 -0.04 2.09 2.51 1wbzA1 GLU 254 HB3 0.40 0.02 0.01 -0.04 1.99 2.38 1wbzA1 GLU 254 HG2 0.06 0.04 -0.04 -0.04 2.34 2.35 1wbzA1 GLU 254 HG3 -0.02 0.04 -0.06 -0.04 2.34 2.25 1wbzA1 GLN 255 H 0.34 0.10 -0.28 -0.55 8.47 8.08 1wbzA1 GLN 255 HA 0.27 0.14 0.52 -0.75 4.36 4.53 1wbzA1 GLN 255 HB2 0.20 0.01 -0.00 -0.04 2.15 2.32 1wbzA1 GLN 255 HB3 0.09 0.03 0.12 -0.04 2.02 2.22 1wbzA1 GLN 255 HG2 0.18 -0.06 0.00 -0.04 2.40 2.49 1wbzA1 GLN 255 HG3 0.09 0.01 0.02 -0.04 2.39 2.47 1wbzA1 GLN 255 HE21 0.11 0.41 0.00 -0.04 6.97 7.46 1wbzA1 GLN 255 HE22 0.24 -0.10 -0.09 -0.04 7.69 7.70 1wbzA1 TYR 256 H 0.56 0.57 -0.38 -0.55 8.29 8.50 1wbzA1 TYR 256 HA -0.01 0.12 0.70 -0.75 4.56 4.62 1wbzA1 TYR 256 HB2 -0.12 0.18 0.11 -0.04 3.06 3.20 1wbzA1 TYR 256 HB3 -0.30 -0.10 0.15 -0.04 2.98 2.69 1wbzA1 TYR 256 HD2 0.02 -0.06 -0.05 -0.04 7.15 7.02 1wbzA1 TYR 256 HE2 0.03 0.01 -0.01 -0.04 6.85 6.84 1wbzA1 TYR 257 H 0.44 0.36 -0.17 -0.55 8.29 8.37 1wbzA1 TYR 257 HA 0.29 0.29 1.05 -0.75 4.56 5.43 1wbzA1 TYR 257 HB2 0.24 0.05 0.09 -0.04 3.06 3.40 1wbzA1 TYR 257 HB3 0.43 -0.04 -0.02 -0.04 2.98 3.31 1wbzA1 TYR 257 HD2 0.13 0.04 -0.11 -0.04 7.15 7.16 1wbzA1 TYR 257 HE2 -0.01 0.00 -0.09 -0.04 6.85 6.72 1wbzA1 THR 258 H 0.42 0.43 0.36 -0.55 8.28 8.95 1wbzA1 THR 258 HA 0.21 0.30 0.92 -0.75 4.39 5.06 1wbzA1 THR 258 HB -0.19 0.06 0.02 -0.04 4.32 4.17 1wbzA1 THR 258 HG23 0.07 0.00 -0.20 -0.04 1.22 1.05 1wbzA1 CYS 259 H -0.38 0.66 0.32 -0.55 8.50 8.56 1wbzA1 CYS 259 HA -0.80 0.28 1.03 -0.75 4.58 4.33 1wbzA1 CYS 259 HB2 -2.18 -0.04 -0.05 -0.04 2.97 0.66 1wbzA1 CYS 259 HB3 -0.62 -0.07 0.02 -0.04 2.97 2.26 1wbzA1 HIS 260 H -0.08 0.68 0.35 -0.55 8.41 8.82 1wbzA1 HIS 260 HA -0.26 0.42 0.99 -0.75 4.63 5.03 1wbzA1 HIS 260 HB2 -0.01 -0.10 0.05 -0.04 3.26 3.16 1wbzA1 HIS 260 HB3 -0.44 0.05 -0.03 -0.04 3.20 2.74 1wbzA1 HIS 260 HD2 -0.04 0.06 -0.41 -0.04 6.97 6.53 1wbzA1 HIS 260 HE1 -0.00 0.01 -0.12 -0.04 7.75 7.59 1wbzA1 VAL 261 H -0.32 0.53 0.23 -0.55 8.24 8.13 1wbzA1 VAL 261 HA -0.12 0.30 1.02 -0.75 4.13 4.57 1wbzA1 VAL 261 HB -0.15 -0.07 0.13 -0.04 2.12 1.99 1wbzA1 VAL 261 HG13 -0.11 0.00 -0.19 -0.04 0.97 0.63 1wbzA1 VAL 261 HG23 -0.13 0.00 -0.28 -0.04 0.95 0.50 1wbzA1 TYR 262 H 0.08 0.69 0.31 -0.55 8.29 8.83 1wbzA1 TYR 262 HA -0.00 0.13 0.86 -0.75 4.56 4.79 1wbzA1 TYR 262 HB2 -0.04 -0.07 0.16 -0.04 3.06 3.07 1wbzA1 TYR 262 HB3 -0.03 0.04 -0.03 -0.04 2.98 2.92 1wbzA1 TYR 262 HD2 -0.02 0.08 -0.14 -0.04 7.15 7.04 1wbzA1 TYR 262 HE2 -0.01 -0.00 -0.15 -0.04 6.85 6.65 1wbzA1 HIS 263 H 0.10 0.31 0.14 -0.55 8.41 8.41 1wbzA1 HIS 263 HA -0.03 0.18 0.65 -0.75 4.63 4.67 1wbzA1 HIS 263 HB2 -0.14 0.02 -0.19 -0.04 3.26 2.91 1wbzA1 HIS 263 HB3 -0.04 -0.05 0.01 -0.04 3.20 3.09 1wbzA1 HIS 263 HD2 -0.21 0.08 0.01 -0.04 6.97 6.80 1wbzA1 HIS 263 HE1 0.12 0.27 -0.15 -0.04 7.75 7.95 1wbzA1 GLN 264 H -0.57 0.24 0.10 -0.55 8.47 7.69 1wbzA1 GLN 264 HA -0.07 0.05 0.29 -0.75 4.36 3.88 1wbzA1 GLN 264 HB2 -0.25 0.02 0.02 -0.04 2.15 1.90 1wbzA1 GLN 264 HB3 -0.07 0.08 -0.06 -0.04 2.02 1.93 1wbzA1 GLN 264 HG2 -0.11 0.01 0.03 -0.04 2.40 2.29 1wbzA1 GLN 264 HG3 -0.23 -0.08 0.07 -0.04 2.39 2.11 1wbzA1 GLN 264 HE21 -0.07 0.02 0.04 -0.04 6.97 6.91 1wbzA1 GLN 264 HE22 -0.05 0.05 -0.01 -0.04 7.69 7.64 1wbzA1 GLY 265 H 0.43 -0.00 -0.44 -0.55 8.43 7.87 1wbzA1 GLY 265 HA2 0.14 0.12 0.34 -0.51 4.01 4.10 1wbzA1 GLY 265 HA3 0.28 -0.03 0.11 -0.51 4.01 3.86 1wbzA1 LEU 266 H 0.14 0.30 -0.30 -0.55 8.37 7.96 1wbzA1 LEU 266 HA 0.06 0.09 0.40 -0.75 4.35 4.14 1wbzA1 LEU 266 HB2 0.05 0.00 0.02 -0.04 1.64 1.67 1wbzA1 LEU 266 HB3 0.02 0.25 0.01 -0.04 1.64 1.87 1wbzA1 LEU 266 HG 0.08 -0.14 -0.01 -0.04 1.64 1.53 1wbzA1 LEU 266 HD13 -0.01 -0.07 0.02 -0.04 0.93 0.83 1wbzA1 LEU 266 HD23 0.01 0.04 0.01 -0.04 0.89 0.91 1wbzA1 PRO 267 HA 0.02 0.08 0.55 -0.51 4.44 4.58 1wbzA1 PRO 267 HB2 0.01 -0.02 0.05 -0.04 2.28 2.29 1wbzA1 PRO 267 HB3 0.02 -0.01 0.11 -0.04 2.02 2.09 1wbzA1 PRO 267 HG2 0.02 -0.01 0.11 -0.04 2.03 2.11 1wbzA1 PRO 267 HG3 0.03 0.05 0.13 -0.04 2.03 2.19 1wbzA1 PRO 267 HD2 0.02 0.05 0.25 -0.04 3.68 3.97 1wbzA1 PRO 267 HD3 0.04 0.27 0.29 -0.04 3.65 4.21 1wbzA1 GLU 268 H 0.01 0.24 -0.08 -0.55 8.60 8.23 1wbzA1 GLU 268 HA 0.02 0.13 0.37 -0.75 4.29 4.06 1wbzA1 GLU 268 HB2 0.01 -0.01 0.12 -0.04 2.09 2.18 1wbzA1 GLU 268 HB3 0.01 0.04 -0.15 -0.04 1.99 1.85 1wbzA1 GLU 268 HG2 0.00 -0.10 -0.10 -0.04 2.34 2.11 1wbzA1 GLU 268 HG3 -0.01 0.17 -0.31 -0.04 2.34 2.15 1wbzA1 PRO 269 HA -0.12 0.13 0.60 -0.51 4.44 4.54 1wbzA1 PRO 269 HB2 -0.15 -0.01 -0.06 -0.04 2.28 2.01 1wbzA1 PRO 269 HB3 -0.61 0.03 0.01 -0.04 2.02 1.41 1wbzA1 PRO 269 HG2 0.13 0.00 0.02 -0.04 2.03 2.15 1wbzA1 PRO 269 HG3 0.13 0.02 0.05 -0.04 2.03 2.19 1wbzA1 PRO 269 HD2 0.02 0.08 0.16 -0.04 3.68 3.90 1wbzA1 PRO 269 HD3 0.04 0.16 0.16 -0.04 3.65 3.98 1wbzA1 LEU 270 H -0.18 0.37 0.36 -0.55 8.37 8.38 1wbzA1 LEU 270 HA -0.09 0.13 0.67 -0.75 4.35 4.31 1wbzA1 LEU 270 HB2 -0.14 -0.12 0.11 -0.04 1.64 1.46 1wbzA1 LEU 270 HB3 -0.09 0.01 -0.02 -0.04 1.64 1.49 1wbzA1 LEU 270 HG -0.06 0.04 0.09 -0.04 1.64 1.66 1wbzA1 LEU 270 HD13 -0.03 0.01 -0.04 -0.04 0.93 0.83 1wbzA1 LEU 270 HD23 -0.03 0.02 0.01 -0.04 0.89 0.85 1wbzA1 THR 271 H -0.12 0.25 0.18 -0.55 8.28 8.05 1wbzA1 THR 271 HA -0.49 0.29 0.94 -0.75 4.39 4.37 1wbzA1 THR 271 HB -0.12 -0.02 0.13 -0.04 4.32 4.27 1wbzA1 THR 271 HG23 -0.26 -0.01 -0.13 -0.04 1.22 0.78 1wbzA1 LEU 272 H -0.31 0.67 0.32 -0.55 8.37 8.50 1wbzA1 LEU 272 HA -0.06 0.21 0.99 -0.75 4.35 4.73 1wbzA1 LEU 272 HB2 -0.14 -0.09 -0.11 -0.04 1.64 1.26 1wbzA1 LEU 272 HB3 0.01 0.04 -0.03 -0.04 1.64 1.62 1wbzA1 LEU 272 HG -0.05 0.07 -0.27 -0.04 1.64 1.34 1wbzA1 LEU 272 HD13 -0.15 0.01 -0.28 -0.04 0.93 0.46 1wbzA1 LEU 272 HD23 0.05 -0.01 -0.32 -0.04 0.89 0.57 1wbzA1 ARG 273 H 0.05 0.25 0.18 -0.55 8.46 8.39 1wbzA1 ARG 273 HA 0.26 0.11 0.53 -0.75 4.34 4.49 1wbzA1 ARG 273 HB2 0.24 0.03 0.18 -0.04 1.90 2.31 1wbzA1 ARG 273 HB3 0.18 0.21 0.20 -0.04 1.80 2.35 1wbzA1 ARG 273 HG2 0.04 -0.07 -0.16 -0.04 1.67 1.44 1wbzA1 ARG 273 HG3 0.06 -0.02 -0.10 -0.04 1.67 1.56 1wbzA1 ARG 273 HD2 0.03 -0.04 -0.03 -0.04 3.22 3.14 1wbzA1 ARG 273 HD3 0.11 0.05 0.02 -0.04 3.22 3.36 1wbzA1 TRP 274 H 0.52 0.22 0.09 -0.55 7.97 8.26 1wbzA1 TRP 274 HA 0.16 0.04 0.58 -0.75 4.62 4.65 1wbzA1 TRP 274 HB2 0.21 0.01 0.04 -0.04 3.23 3.45 1wbzA1 TRP 274 HB3 0.18 0.02 0.06 -0.04 3.23 3.44 1wbzA1 TRP 274 HD1 0.13 -0.10 -0.11 -0.04 7.22 7.10 1wbzA1 TRP 274 HE1 -0.16 -0.03 -0.07 -0.04 10.20 9.90 1wbzA1 TRP 274 HE3 0.14 0.04 -0.02 -0.04 7.59 7.71 1wbzA1 TRP 274 HZ2 -0.23 -0.01 -0.02 -0.04 7.44 7.15 1wbzA1 TRP 274 HZ3 0.08 0.14 0.14 -0.04 7.13 7.45 1wbzA1 TRP 274 HH2 -0.02 -0.00 0.05 -0.04 7.19 7.17 1wbzA1 GLU 275 H -0.45 0.15 0.13 -0.55 8.60 7.89 1wbzA1 GLU 275 HA -0.32 0.10 0.17 -0.75 4.29 3.48 1wbzA1 GLU 275 HB2 -1.51 -0.02 0.09 -0.04 2.09 0.61 1wbzA1 GLU 275 HB3 -0.62 0.02 0.07 -0.04 1.99 1.42 1wbzA1 GLU 275 HG2 -0.23 0.01 0.07 -0.04 2.34 2.16 1wbzA1 GLU 275 HG3 -0.21 0.02 0.13 -0.04 2.34 2.24