============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TYR 6 0.840 56.790 40.803 -7.581 -99.200 -91.000 PHE 16 1.000 55.055 30.819 -2.858 -99.200 -91.000 PHE 23 1.000 46.288 24.615 -7.895 -99.200 -91.000 TYR 25 0.840 48.753 27.823 -11.408 -99.200 -91.000 TYR 33 0.840 58.745 41.653 0.671 -99.200 -91.000 PHE 46 1.000 57.305 35.411 -14.675 -99.200 -91.000 PHE 56 1.000 54.212 49.318 -0.464 -99.200 -91.000 TYR 65 0.840 52.776 44.047 -11.854 -99.200 -91.000 TYR 72 0.840 44.482 35.608 -15.208 -99.200 -91.000 HIS 82 0.900 49.112 44.291 -0.269 -99.200 -91.000 TYR 87 0.840 45.765 53.551 -12.601 -99.200 -91.000 PHE 93 1.000 46.437 44.982 -14.387 -99.200 -91.000 PHE 97 1.000 40.221 39.331 -0.137 -99.200 -91.000 TYR 101 0.840 45.962 34.019 6.697 -99.200 -91.000 HIS 120 0.900 55.023 38.333 35.813 -99.200 -91.000 TYR 123 0.840 61.466 40.873 35.390 -99.200 -91.000 PHE 133 1.000 71.086 31.358 36.767 -99.200 -91.000 PHE 138 1.000 57.045 42.594 36.332 -99.200 -91.000 PHE 140 1.000 53.392 35.355 44.280 -99.200 -91.000 PHE 165 1.000 44.290 33.869 25.937 -99.200 -91.000 HIS 166 0.900 36.020 27.470 27.995 -99.200 -91.000 PHE 178 1.000 28.075 43.934 12.517 -99.200 -91.000 TYR 186 0.840 34.193 29.629 21.709 -99.200 -91.000 HIS 205 0.900 42.985 38.295 18.436 -99.200 -91.000 TYR 208 0.840 42.786 51.710 11.396 -99.200 -91.000 PHE 220 1.000 41.026 49.082 25.162 -99.200 -91.000 TYR 256 0.840 51.307 46.785 23.266 -99.200 -91.000 PHE 268 1.000 57.081 44.909 12.932 -99.200 -91.000 PHE 282 1.000 57.764 52.030 15.479 -99.200 -91.000 TYR 289 0.840 63.422 41.846 26.020 -99.200 -91.000 HIS 297 0.900 51.958 41.847 10.011 -99.200 -91.000 TYR 301 0.840 58.065 33.126 9.140 -99.200 -91.000 TYR 314 0.840 50.399 27.839 -6.201 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xdwA1 MET 1 HA 0.05 -0.06 0.25 -0.75 4.52 4.00 1xdwA1 MET 1 HB2 0.10 0.04 0.03 -0.04 2.15 2.28 1xdwA1 MET 1 HB3 0.25 -0.01 0.05 -0.04 2.03 2.27 1xdwA1 MET 1 HG2 -0.29 -0.01 -0.14 -0.04 2.63 2.14 1xdwA1 MET 1 HG3 -0.15 -0.04 -0.46 -0.04 2.56 1.87 1xdwA1 MET 1 HE3 -0.00 0.02 -0.04 -0.04 2.10 2.03 1xdwA1 LYS 2 H 0.02 0.11 0.19 -0.55 8.42 8.18 1xdwA1 LYS 2 HA 0.04 0.32 0.91 -0.75 4.32 4.84 1xdwA1 LYS 2 HB2 -0.13 -0.09 0.33 -0.04 1.87 1.94 1xdwA1 LYS 2 HB3 -0.36 0.03 0.05 -0.04 1.79 1.48 1xdwA1 LYS 2 HG2 -0.12 0.03 0.03 -0.04 1.46 1.36 1xdwA1 LYS 2 HG3 -0.09 -0.02 0.02 -0.04 1.46 1.33 1xdwA1 LYS 2 HD2 -0.20 -0.07 0.02 -0.04 1.69 1.39 1xdwA1 LYS 2 HD3 -0.25 0.18 0.10 -0.04 1.68 1.67 1xdwA1 LYS 2 HE2 -1.23 -0.00 -0.19 -0.04 2.99 1.53 1xdwA1 LYS 2 HE3 -0.66 -0.02 -0.06 -0.04 2.99 2.20 1xdwA1 VAL 3 H 0.18 0.68 0.26 -0.55 8.24 8.81 1xdwA1 VAL 3 HA 0.07 0.28 0.96 -0.75 4.13 4.69 1xdwA1 VAL 3 HB -0.01 -0.06 -0.04 -0.04 2.12 1.96 1xdwA1 VAL 3 HG13 -0.05 -0.03 -0.36 -0.04 0.97 0.50 1xdwA1 VAL 3 HG23 -0.32 0.02 -0.36 -0.04 0.95 0.25 1xdwA1 LEU 4 H -0.19 0.66 0.37 -0.55 8.37 8.66 1xdwA1 LEU 4 HA -0.51 0.25 1.09 -0.75 4.35 4.42 1xdwA1 LEU 4 HB2 -1.95 0.08 0.02 -0.04 1.64 -0.26 1xdwA1 LEU 4 HB3 -0.61 -0.01 0.18 -0.04 1.64 1.16 1xdwA1 LEU 4 HG -0.93 -0.09 -0.45 -0.04 1.64 0.13 1xdwA1 LEU 4 HD13 -0.69 0.04 -0.10 -0.04 0.93 0.14 1xdwA1 LEU 4 HD23 -0.60 0.03 -0.29 -0.04 0.89 -0.01 1xdwA1 CYS 5 H -0.35 0.77 0.38 -0.55 8.50 8.75 1xdwA1 CYS 5 HA -0.10 0.19 0.96 -0.75 4.58 4.88 1xdwA1 CYS 5 HB2 -0.55 -0.08 0.10 -0.04 2.97 2.40 1xdwA1 CYS 5 HB3 -0.38 0.04 0.00 -0.04 2.97 2.59 1xdwA1 TYR 6 H 0.10 0.58 0.30 -0.55 8.29 8.71 1xdwA1 TYR 6 HA -0.22 0.16 0.81 -0.75 4.56 4.56 1xdwA1 TYR 6 HB2 -0.16 -0.08 0.08 -0.04 3.06 2.86 1xdwA1 TYR 6 HB3 -0.24 0.03 0.06 -0.04 2.98 2.79 1xdwA1 TYR 6 HD2 -0.09 0.10 -0.30 -0.04 7.15 6.82 1xdwA1 TYR 6 HE2 -0.02 0.02 -0.16 -0.04 6.85 6.65 1xdwA1 GLY 7 H -0.25 0.59 -0.10 -0.55 8.43 8.13 1xdwA1 GLY 7 HA2 -0.82 0.19 0.09 -0.51 4.01 2.95 1xdwA1 GLY 7 HA3 -0.92 -0.07 0.31 -0.51 4.01 2.83 1xdwA1 VAL 8 H -0.20 0.59 -0.14 -0.55 8.24 7.94 1xdwA1 VAL 8 HA -0.04 0.04 0.41 -0.75 4.13 3.78 1xdwA1 VAL 8 HB -0.21 0.02 -0.16 -0.04 2.12 1.73 1xdwA1 VAL 8 HG13 -0.12 -0.02 -0.28 -0.04 0.97 0.52 1xdwA1 VAL 8 HG23 -0.54 0.01 -0.28 -0.04 0.95 0.10 1xdwA1 ARG 9 H 0.06 0.17 0.17 -0.55 8.46 8.30 1xdwA1 ARG 9 HA 0.03 0.15 0.58 -0.75 4.34 4.35 1xdwA1 ARG 9 HB2 0.13 -0.04 0.12 -0.04 1.90 2.06 1xdwA1 ARG 9 HB3 0.10 -0.08 0.09 -0.04 1.80 1.86 1xdwA1 ARG 9 HG2 0.05 0.03 0.03 -0.04 1.67 1.74 1xdwA1 ARG 9 HG3 0.05 0.16 -0.00 -0.04 1.67 1.84 1xdwA1 ARG 9 HD2 0.09 -0.00 0.03 -0.04 3.22 3.30 1xdwA1 ARG 9 HD3 0.07 -0.04 0.02 -0.04 3.22 3.22 1xdwA1 ASP 10 H 0.04 0.20 0.15 -0.55 8.40 8.24 1xdwA1 ASP 10 HA 0.02 0.12 0.28 -0.75 4.63 4.30 1xdwA1 ASP 10 HB2 0.03 -0.03 0.14 -0.04 2.71 2.81 1xdwA1 ASP 10 HB3 0.02 0.05 0.06 -0.04 2.70 2.79 1xdwA1 VAL 11 H 0.06 0.04 -0.27 -0.55 8.24 7.52 1xdwA1 VAL 11 HA 0.03 0.13 0.35 -0.75 4.13 3.88 1xdwA1 VAL 11 HB 0.06 -0.02 0.06 -0.04 2.12 2.18 1xdwA1 VAL 11 HG13 0.06 -0.01 -0.16 -0.04 0.97 0.82 1xdwA1 VAL 11 HG23 -0.02 0.01 0.03 -0.04 0.95 0.93 1xdwA1 GLU 12 H 0.09 0.33 -0.46 -0.55 8.60 8.01 1xdwA1 GLU 12 HA 0.05 0.05 0.55 -0.75 4.29 4.18 1xdwA1 GLU 12 HB2 0.17 0.21 0.09 -0.04 2.09 2.52 1xdwA1 GLU 12 HB3 0.34 -0.01 -0.02 -0.04 1.99 2.26 1xdwA1 GLU 12 HG2 0.07 -0.01 -0.01 -0.04 2.34 2.35 1xdwA1 GLU 12 HG3 0.14 -0.09 -0.04 -0.04 2.34 2.30 1xdwA1 LEU 13 H 0.09 0.35 -0.22 -0.55 8.37 8.04 1xdwA1 LEU 13 HA 0.16 -0.02 0.29 -0.75 4.35 4.02 1xdwA1 LEU 13 HB2 0.04 0.25 0.16 -0.04 1.64 2.05 1xdwA1 LEU 13 HB3 0.04 -0.01 -0.00 -0.04 1.64 1.63 1xdwA1 LEU 13 HG 0.00 0.00 -0.09 -0.04 1.64 1.52 1xdwA1 LEU 13 HD13 0.01 -0.01 0.02 -0.04 0.93 0.90 1xdwA1 LEU 13 HD23 -0.02 0.00 -0.02 -0.04 0.89 0.81 1xdwA1 PRO 14 HA 0.05 0.06 0.39 -0.51 4.44 4.43 1xdwA1 PRO 14 HB2 0.01 0.03 -0.04 -0.04 2.28 2.24 1xdwA1 PRO 14 HB3 0.02 0.02 0.07 -0.04 2.02 2.09 1xdwA1 PRO 14 HG2 0.02 0.05 0.03 -0.04 2.03 2.09 1xdwA1 PRO 14 HG3 0.03 0.03 0.04 -0.04 2.03 2.08 1xdwA1 PRO 14 HD2 0.04 0.27 -0.36 -0.04 3.68 3.59 1xdwA1 PRO 14 HD3 0.04 0.25 0.03 -0.04 3.65 3.94 1xdwA1 ILE 15 H 0.04 0.38 -0.34 -0.55 8.25 7.78 1xdwA1 ILE 15 HA -0.03 0.02 0.54 -0.75 4.18 3.97 1xdwA1 ILE 15 HB -0.11 0.17 0.13 -0.04 1.89 2.04 1xdwA1 ILE 15 HG12 -0.06 -0.02 0.02 -0.04 1.49 1.38 1xdwA1 ILE 15 HG13 -0.03 0.02 0.01 -0.04 1.21 1.17 1xdwA1 ILE 15 HG23 -0.20 -0.03 -0.13 -0.04 0.93 0.53 1xdwA1 ILE 15 HD13 -0.08 -0.03 0.03 -0.04 0.88 0.76 1xdwA1 PHE 16 H 0.19 0.47 -0.03 -0.55 8.34 8.42 1xdwA1 PHE 16 HA 0.01 0.01 0.41 -0.75 4.62 4.30 1xdwA1 PHE 16 HB2 0.03 0.09 0.06 -0.04 3.15 3.29 1xdwA1 PHE 16 HB3 0.11 0.02 -0.11 -0.04 3.06 3.04 1xdwA1 PHE 16 HD2 0.06 0.05 -0.18 -0.04 7.28 7.17 1xdwA1 PHE 16 HE2 -0.05 -0.03 -0.10 -0.04 7.38 7.17 1xdwA1 PHE 16 HZ -0.07 0.04 -0.11 -0.04 7.32 7.14 1xdwA1 GLU 17 H 0.18 0.47 -0.26 -0.55 8.60 8.43 1xdwA1 GLU 17 HA 0.16 0.08 0.44 -0.75 4.29 4.21 1xdwA1 GLU 17 HB2 0.08 0.04 0.11 -0.04 2.09 2.28 1xdwA1 GLU 17 HB3 0.07 -0.01 0.03 -0.04 1.99 2.04 1xdwA1 GLU 17 HG2 0.09 -0.00 -0.02 -0.04 2.34 2.36 1xdwA1 GLU 17 HG3 0.12 0.24 0.04 -0.04 2.34 2.70 1xdwA1 ALA 18 H 0.07 0.55 -0.02 -0.55 8.40 8.46 1xdwA1 ALA 18 HA 0.05 0.02 0.25 -0.75 4.34 3.90 1xdwA1 ALA 18 HB3 0.02 -0.01 0.14 -0.04 1.41 1.52 1xdwA1 CYS 19 H 0.08 0.59 -0.14 -0.55 8.50 8.48 1xdwA1 CYS 19 HA 0.12 0.00 0.43 -0.75 4.58 4.38 1xdwA1 CYS 19 HB2 -0.01 0.14 0.02 -0.04 2.97 3.08 1xdwA1 CYS 19 HB3 0.04 -0.06 -0.03 -0.04 2.97 2.88 1xdwA1 ASN 20 H 0.28 0.41 -0.49 -0.55 8.53 8.18 1xdwA1 ASN 20 HA 0.19 -0.00 0.59 -0.75 4.76 4.78 1xdwA1 ASN 20 HB2 0.24 0.19 0.15 -0.04 2.88 3.42 1xdwA1 ASN 20 HB3 0.12 0.15 0.13 -0.04 2.79 3.15 1xdwA1 ASN 20 HD21 0.03 0.49 0.05 -0.04 7.03 7.56 1xdwA1 ASN 20 HD22 0.06 -0.01 0.03 -0.04 7.74 7.77 1xdwA1 LYS 21 H 0.11 0.45 -0.33 -0.55 8.42 8.09 1xdwA1 LYS 21 HA 0.01 0.04 0.34 -0.75 4.32 3.95 1xdwA1 LYS 21 HB2 0.04 0.27 0.21 -0.04 1.87 2.34 1xdwA1 LYS 21 HB3 -0.01 -0.03 -0.02 -0.04 1.79 1.69 1xdwA1 LYS 21 HG2 -0.00 -0.02 0.06 -0.04 1.46 1.46 1xdwA1 LYS 21 HG3 0.02 0.01 0.08 -0.04 1.46 1.53 1xdwA1 LYS 21 HD2 0.01 0.02 0.06 -0.04 1.69 1.74 1xdwA1 LYS 21 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.61 1xdwA1 LYS 21 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.96 1xdwA1 LYS 21 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 1xdwA1 GLU 22 H -0.00 0.19 -0.18 -0.55 8.60 8.06 1xdwA1 GLU 22 HA -0.18 0.17 0.70 -0.75 4.29 4.22 1xdwA1 GLU 22 HB2 -0.16 -0.05 0.07 -0.04 2.09 1.90 1xdwA1 GLU 22 HB3 -0.34 0.03 0.04 -0.04 1.99 1.68 1xdwA1 GLU 22 HG2 -0.48 0.07 0.28 -0.04 2.34 2.16 1xdwA1 GLU 22 HG3 -0.25 -0.04 0.08 -0.04 2.34 2.10 1xdwA1 PHE 23 H -0.04 0.30 -0.46 -0.55 8.34 7.59 1xdwA1 PHE 23 HA -0.33 0.22 0.98 -0.75 4.62 4.73 1xdwA1 PHE 23 HB2 -0.64 -0.03 0.11 -0.04 3.15 2.54 1xdwA1 PHE 23 HB3 -1.64 -0.01 -0.01 -0.04 3.06 1.36 1xdwA1 PHE 23 HD2 -0.14 0.10 0.00 -0.04 7.28 7.20 1xdwA1 PHE 23 HE2 0.07 -0.02 -0.05 -0.04 7.38 7.34 1xdwA1 PHE 23 HZ 0.07 -0.04 -0.07 -0.04 7.32 7.23 1xdwA1 GLY 24 H -0.10 0.62 0.21 -0.55 8.43 8.61 1xdwA1 GLY 24 HA2 -0.05 -0.00 0.32 -0.51 4.01 3.77 1xdwA1 GLY 24 HA3 -0.08 0.05 0.35 -0.51 4.01 3.82 1xdwA1 TYR 25 H -0.30 -0.08 -0.26 -0.55 8.29 7.10 1xdwA1 TYR 25 HA -0.03 0.22 0.48 -0.75 4.56 4.49 1xdwA1 TYR 25 HB2 -0.21 -0.12 -0.05 -0.04 3.06 2.63 1xdwA1 TYR 25 HB3 -0.08 0.05 -0.12 -0.04 2.98 2.78 1xdwA1 TYR 25 HD2 -0.50 0.05 -0.07 -0.04 7.15 6.59 1xdwA1 TYR 25 HE2 -0.37 -0.03 -0.04 -0.04 6.85 6.37 1xdwA1 ASP 26 H 0.12 0.85 0.31 -0.55 8.40 9.14 1xdwA1 ASP 26 HA 0.06 0.08 0.81 -0.75 4.63 4.82 1xdwA1 ASP 26 HB2 0.03 0.05 0.08 -0.04 2.71 2.82 1xdwA1 ASP 26 HB3 0.02 0.00 0.14 -0.04 2.70 2.82 1xdwA1 ILE 27 H 0.08 0.25 0.05 -0.55 8.25 8.07 1xdwA1 ILE 27 HA 0.09 0.23 0.71 -0.75 4.18 4.46 1xdwA1 ILE 27 HB 0.05 -0.02 -0.11 -0.04 1.89 1.77 1xdwA1 ILE 27 HG12 0.08 0.06 0.07 -0.04 1.49 1.66 1xdwA1 ILE 27 HG13 0.06 -0.07 -0.17 -0.04 1.21 0.99 1xdwA1 ILE 27 HG23 0.11 0.02 -0.17 -0.04 0.93 0.85 1xdwA1 ILE 27 HD13 0.19 -0.03 -0.15 -0.04 0.88 0.85 1xdwA1 LYS 28 H 0.02 0.70 0.44 -0.55 8.42 9.02 1xdwA1 LYS 28 HA -0.01 0.14 0.84 -0.75 4.32 4.54 1xdwA1 LYS 28 HB2 0.18 0.06 -0.03 -0.04 1.87 2.04 1xdwA1 LYS 28 HB3 -0.02 0.01 0.12 -0.04 1.79 1.85 1xdwA1 LYS 28 HG2 -0.18 -0.08 -0.39 -0.04 1.46 0.77 1xdwA1 LYS 28 HG3 -0.05 0.00 -0.05 -0.04 1.46 1.32 1xdwA1 LYS 28 HD2 0.16 0.02 -0.04 -0.04 1.69 1.80 1xdwA1 LYS 28 HD3 0.10 0.05 -0.07 -0.04 1.68 1.72 1xdwA1 LYS 28 HE2 -0.05 -0.04 -0.09 -0.04 2.99 2.77 1xdwA1 LYS 28 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.92 1xdwA1 CYS 29 H -0.12 0.19 0.11 -0.55 8.50 8.14 1xdwA1 CYS 29 HA -0.33 0.25 0.98 -0.75 4.58 4.73 1xdwA1 CYS 29 HB2 -0.16 -0.02 0.07 -0.04 2.97 2.82 1xdwA1 CYS 29 HB3 -0.30 0.01 -0.09 -0.04 2.97 2.55 1xdwA1 VAL 30 H -0.30 0.72 0.39 -0.55 8.24 8.50 1xdwA1 VAL 30 HA -0.13 0.24 0.99 -0.75 4.13 4.48 1xdwA1 VAL 30 HB -0.13 -0.14 0.15 -0.04 2.12 1.96 1xdwA1 VAL 30 HG13 -0.19 0.02 -0.16 -0.04 0.97 0.60 1xdwA1 VAL 30 HG23 -0.38 0.04 -0.02 -0.04 0.95 0.55 1xdwA1 PRO 31 HA -0.09 0.14 0.62 -0.51 4.44 4.60 1xdwA1 PRO 31 HB2 0.03 -0.01 -0.06 -0.04 2.28 2.19 1xdwA1 PRO 31 HB3 -0.01 0.07 0.07 -0.04 2.02 2.11 1xdwA1 PRO 31 HG2 -0.00 -0.00 0.05 -0.04 2.03 2.03 1xdwA1 PRO 31 HG3 -0.01 0.05 0.06 -0.04 2.03 2.10 1xdwA1 PRO 31 HD2 -0.06 0.09 0.27 -0.04 3.68 3.94 1xdwA1 PRO 31 HD3 -0.06 0.20 0.15 -0.04 3.65 3.91 1xdwA1 ASP 32 H -0.03 0.09 -0.09 -0.55 8.40 7.81 1xdwA1 ASP 32 HA 0.13 0.02 0.43 -0.75 4.63 4.46 1xdwA1 ASP 32 HB2 0.08 0.03 0.01 -0.04 2.71 2.79 1xdwA1 ASP 32 HB3 0.13 0.06 0.09 -0.04 2.70 2.93 1xdwA1 TYR 33 H 0.36 0.09 0.19 -0.55 8.29 8.37 1xdwA1 TYR 33 HA 0.04 0.11 0.72 -0.75 4.56 4.68 1xdwA1 TYR 33 HB2 0.01 -0.07 0.07 -0.04 3.06 3.03 1xdwA1 TYR 33 HB3 -0.09 0.23 0.08 -0.04 2.98 3.16 1xdwA1 TYR 33 HD2 -0.07 0.02 -0.05 -0.04 7.15 7.01 1xdwA1 TYR 33 HE2 -0.05 0.00 -0.04 -0.04 6.85 6.72 1xdwA1 LEU 34 H -0.16 0.13 0.10 -0.55 8.37 7.89 1xdwA1 LEU 34 HA -0.12 0.09 0.68 -0.75 4.35 4.24 1xdwA1 LEU 34 HB2 -0.91 0.11 -0.08 -0.04 1.64 0.71 1xdwA1 LEU 34 HB3 -0.32 -0.18 0.01 -0.04 1.64 1.10 1xdwA1 LEU 34 HG -0.13 0.06 -0.38 -0.04 1.64 1.15 1xdwA1 LEU 34 HD13 -0.20 0.00 -0.22 -0.04 0.93 0.47 1xdwA1 LEU 34 HD23 -0.21 -0.01 -0.42 -0.04 0.89 0.22 1xdwA1 ASN 35 H 0.05 0.13 0.02 -0.55 8.53 8.18 1xdwA1 ASN 35 HA 0.17 0.11 0.64 -0.75 4.76 4.93 1xdwA1 ASN 35 HB2 0.09 -0.01 0.05 -0.04 2.88 2.98 1xdwA1 ASN 35 HB3 0.21 0.12 -0.02 -0.04 2.79 3.06 1xdwA1 ASN 35 HD21 0.13 -0.01 -0.05 -0.04 7.03 7.06 1xdwA1 ASN 35 HD22 0.14 0.09 -0.19 -0.04 7.74 7.74 1xdwA1 THR 36 H 0.06 0.12 0.17 -0.55 8.28 8.08 1xdwA1 THR 36 HA 0.02 0.14 0.32 -0.75 4.39 4.12 1xdwA1 THR 36 HB 0.02 -0.01 0.18 -0.04 4.32 4.47 1xdwA1 THR 36 HG23 0.03 0.05 0.08 -0.04 1.22 1.34 1xdwA1 LYS 37 H 0.01 0.19 0.18 -0.55 8.42 8.25 1xdwA1 LYS 37 HA 0.00 0.12 0.49 -0.75 4.32 4.17 1xdwA1 LYS 37 HB2 0.02 0.11 -0.01 -0.04 1.87 1.95 1xdwA1 LYS 37 HB3 0.01 0.05 0.13 -0.04 1.79 1.93 1xdwA1 LYS 37 HG2 0.02 -0.20 0.18 -0.04 1.46 1.41 1xdwA1 LYS 37 HG3 0.02 0.06 0.01 -0.04 1.46 1.52 1xdwA1 LYS 37 HD2 0.01 0.08 0.02 -0.04 1.69 1.76 1xdwA1 LYS 37 HD3 0.01 0.02 0.05 -0.04 1.68 1.72 1xdwA1 LYS 37 HE2 0.01 -0.05 0.06 -0.04 2.99 2.97 1xdwA1 LYS 37 HE3 0.01 -0.00 0.04 -0.04 2.99 3.00 1xdwA1 GLU 38 H 0.03 0.05 -0.17 -0.55 8.60 7.97 1xdwA1 GLU 38 HA 0.05 0.15 0.42 -0.75 4.29 4.15 1xdwA1 GLU 38 HB2 0.04 -0.08 0.07 -0.04 2.09 2.08 1xdwA1 GLU 38 HB3 0.04 0.10 0.01 -0.04 1.99 2.09 1xdwA1 GLU 38 HG2 0.03 0.07 0.02 -0.04 2.34 2.42 1xdwA1 GLU 38 HG3 0.03 0.06 0.01 -0.04 2.34 2.40 1xdwA1 THR 39 H 0.07 0.01 -0.25 -0.55 8.28 7.55 1xdwA1 THR 39 HA 0.14 0.11 0.45 -0.75 4.39 4.33 1xdwA1 THR 39 HB 0.26 0.11 0.03 -0.04 4.32 4.68 1xdwA1 THR 39 HG23 0.11 -0.00 0.07 -0.04 1.22 1.36 1xdwA1 ALA 40 H 0.06 0.29 -0.33 -0.55 8.40 7.87 1xdwA1 ALA 40 HA 0.20 0.08 0.48 -0.75 4.34 4.35 1xdwA1 ALA 40 HB3 -0.12 0.02 0.07 -0.04 1.41 1.35 1xdwA1 GLU 41 H 0.09 0.41 -0.11 -0.55 8.60 8.45 1xdwA1 GLU 41 HA 0.13 0.07 0.31 -0.75 4.29 4.05 1xdwA1 GLU 41 HB2 0.07 0.03 0.13 -0.04 2.09 2.27 1xdwA1 GLU 41 HB3 0.07 -0.00 0.06 -0.04 1.99 2.07 1xdwA1 GLU 41 HG2 0.06 0.11 0.03 -0.04 2.34 2.50 1xdwA1 GLU 41 HG3 0.05 -0.09 -0.05 -0.04 2.34 2.21 1xdwA1 MET 42 H 0.12 0.26 -0.49 -0.55 8.47 7.82 1xdwA1 MET 42 HA 0.06 0.02 0.39 -0.75 4.52 4.23 1xdwA1 MET 42 HB2 0.01 0.21 -0.01 -0.04 2.15 2.31 1xdwA1 MET 42 HB3 -0.13 -0.03 -0.02 -0.04 2.03 1.81 1xdwA1 MET 42 HG2 0.01 -0.03 0.01 -0.04 2.63 2.58 1xdwA1 MET 42 HG3 0.06 0.16 0.05 -0.04 2.56 2.78 1xdwA1 MET 42 HE3 0.02 -0.03 -0.06 -0.04 2.10 1.99 1xdwA1 ALA 43 H 0.18 0.45 -0.49 -0.55 8.40 7.99 1xdwA1 ALA 43 HA -0.03 0.06 0.44 -0.75 4.34 4.06 1xdwA1 ALA 43 HB3 0.08 0.00 0.03 -0.04 1.41 1.48 1xdwA1 ALA 44 H 0.16 0.45 -0.47 -0.55 8.40 7.99 1xdwA1 ALA 44 HA 0.12 0.02 0.36 -0.75 4.34 4.09 1xdwA1 ALA 44 HB3 0.08 -0.02 0.09 -0.04 1.41 1.52 1xdwA1 GLY 45 H 0.05 0.24 0.20 -0.55 8.43 8.38 1xdwA1 GLY 45 HA2 -0.06 -0.02 0.35 -0.51 4.01 3.78 1xdwA1 GLY 45 HA3 -0.13 0.06 0.49 -0.51 4.01 3.93 1xdwA1 PHE 46 H 0.19 0.51 -0.28 -0.55 8.34 8.20 1xdwA1 PHE 46 HA -0.02 0.03 0.59 -0.75 4.62 4.47 1xdwA1 PHE 46 HB2 -0.06 0.17 0.00 -0.04 3.15 3.23 1xdwA1 PHE 46 HB3 -0.06 0.00 -0.07 -0.04 3.06 2.89 1xdwA1 PHE 46 HD2 -0.05 0.05 -0.54 -0.04 7.28 6.70 1xdwA1 PHE 46 HE2 -0.05 0.04 -0.13 -0.04 7.38 7.20 1xdwA1 PHE 46 HZ -0.06 -0.07 -0.09 -0.04 7.32 7.05 1xdwA1 ASP 47 H 0.10 0.39 0.40 -0.55 8.40 8.74 1xdwA1 ASP 47 HA 0.05 0.20 0.79 -0.75 4.63 4.92 1xdwA1 ASP 47 HB2 0.09 0.04 0.22 -0.04 2.71 3.01 1xdwA1 ASP 47 HB3 0.15 -0.01 0.11 -0.04 2.70 2.91 1xdwA1 ALA 48 H 0.11 0.49 0.36 -0.55 8.40 8.81 1xdwA1 ALA 48 HA 0.07 0.27 0.95 -0.75 4.34 4.87 1xdwA1 ALA 48 HB3 0.06 -0.00 -0.06 -0.04 1.41 1.36 1xdwA1 VAL 49 H -0.05 0.54 0.35 -0.55 8.24 8.53 1xdwA1 VAL 49 HA -0.08 0.27 0.97 -0.75 4.13 4.54 1xdwA1 VAL 49 HB 0.15 -0.01 0.02 -0.04 2.12 2.24 1xdwA1 VAL 49 HG13 -0.34 0.01 -0.10 -0.04 0.97 0.50 1xdwA1 VAL 49 HG23 -0.16 0.00 0.06 -0.04 0.95 0.82 1xdwA1 ILE 50 H 0.01 0.78 0.24 -0.55 8.25 8.73 1xdwA1 ILE 50 HA 0.06 0.16 0.83 -0.75 4.18 4.48 1xdwA1 ILE 50 HB 0.09 -0.05 0.10 -0.04 1.89 1.98 1xdwA1 ILE 50 HG12 0.06 0.02 -0.14 -0.04 1.49 1.39 1xdwA1 ILE 50 HG13 0.03 -0.02 -0.46 -0.04 1.21 0.72 1xdwA1 ILE 50 HG23 0.11 -0.00 -0.16 -0.04 0.93 0.84 1xdwA1 ILE 50 HD13 0.23 0.00 -0.19 -0.04 0.88 0.87 1xdwA1 LEU 51 H 0.07 0.79 0.19 -0.55 8.37 8.88 1xdwA1 LEU 51 HA 0.02 0.01 0.63 -0.75 4.35 4.26 1xdwA1 LEU 51 HB2 0.10 -0.01 0.08 -0.04 1.64 1.76 1xdwA1 LEU 51 HB3 0.01 -0.01 0.11 -0.04 1.64 1.71 1xdwA1 LEU 51 HG 0.04 0.16 -0.03 -0.04 1.64 1.77 1xdwA1 LEU 51 HD13 0.03 -0.00 -0.11 -0.04 0.93 0.81 1xdwA1 LEU 51 HD23 -0.11 -0.02 -0.14 -0.04 0.89 0.58 1xdwA1 ARG 52 H -0.08 0.18 0.10 -0.55 8.46 8.11 1xdwA1 ARG 52 HA -0.00 0.04 0.48 -0.75 4.34 4.10 1xdwA1 ARG 52 HB2 -0.04 -0.12 0.13 -0.04 1.90 1.84 1xdwA1 ARG 52 HB3 -0.02 0.14 -0.14 -0.04 1.80 1.74 1xdwA1 ARG 52 HG2 -0.17 -0.05 -0.13 -0.04 1.67 1.27 1xdwA1 ARG 52 HG3 0.04 0.19 -0.07 -0.04 1.67 1.79 1xdwA1 ARG 52 HD2 -0.11 0.19 0.02 -0.04 3.22 3.28 1xdwA1 ARG 52 HD3 -0.24 -0.02 0.06 -0.04 3.22 2.97 1xdwA1 GLY 53 H -0.13 0.13 0.07 -0.55 8.43 7.95 1xdwA1 GLY 53 HA2 -0.75 -0.03 0.49 -0.51 4.01 3.20 1xdwA1 GLY 53 HA3 -0.20 0.03 0.31 -0.51 4.01 3.64 1xdwA1 ASN 54 H -0.41 0.03 0.11 -0.55 8.53 7.72 1xdwA1 ASN 54 HA -0.76 -0.02 0.28 -0.75 4.76 3.50 1xdwA1 ASN 54 HB2 -0.25 0.19 -0.20 -0.04 2.88 2.57 1xdwA1 ASN 54 HB3 -0.22 0.03 0.18 -0.04 2.79 2.74 1xdwA1 ASN 54 HD21 0.09 -0.08 0.01 -0.04 7.03 7.00 1xdwA1 ASN 54 HD22 0.23 0.03 0.04 -0.04 7.74 8.01 1xdwA1 CYS 55 H -0.56 0.16 -0.38 -0.55 8.50 7.18 1xdwA1 CYS 55 HA -0.25 0.13 0.90 -0.75 4.58 4.61 1xdwA1 CYS 55 HB2 -0.14 0.24 0.18 -0.04 2.97 3.20 1xdwA1 CYS 55 HB3 -0.24 0.02 0.05 -0.04 2.97 2.76 1xdwA1 PHE 56 H -0.13 0.76 0.08 -0.55 8.34 8.50 1xdwA1 PHE 56 HA 0.05 0.26 0.45 -0.75 4.62 4.62 1xdwA1 PHE 56 HB2 -0.03 0.05 0.17 -0.04 3.15 3.30 1xdwA1 PHE 56 HB3 -0.01 -0.07 0.05 -0.04 3.06 2.99 1xdwA1 PHE 56 HD2 0.01 0.12 0.03 -0.04 7.28 7.40 1xdwA1 PHE 56 HE2 0.00 0.00 -0.03 -0.04 7.38 7.31 1xdwA1 PHE 56 HZ -0.02 -0.04 -0.01 -0.04 7.32 7.20 1xdwA1 ALA 57 H 0.05 0.52 0.22 -0.55 8.40 8.65 1xdwA1 ALA 57 HA -0.09 0.10 0.63 -0.75 4.34 4.22 1xdwA1 ALA 57 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 1xdwA1 ASN 58 H 0.01 0.41 -0.22 -0.55 8.53 8.18 1xdwA1 ASN 58 HA 0.03 0.14 0.64 -0.75 4.76 4.82 1xdwA1 ASN 58 HB2 -0.03 -0.10 0.14 -0.04 2.88 2.85 1xdwA1 ASN 58 HB3 0.03 0.08 -0.01 -0.04 2.79 2.85 1xdwA1 ASN 58 HD21 -0.01 0.09 0.02 -0.04 7.03 7.09 1xdwA1 ASN 58 HD22 -0.03 0.01 0.01 -0.04 7.74 7.68 1xdwA1 LYS 59 H -0.09 0.17 0.12 -0.55 8.42 8.06 1xdwA1 LYS 59 HA -0.06 0.13 0.37 -0.75 4.32 4.01 1xdwA1 LYS 59 HB2 -0.29 -0.02 0.17 -0.04 1.87 1.69 1xdwA1 LYS 59 HB3 -0.19 0.01 0.08 -0.04 1.79 1.64 1xdwA1 LYS 59 HG2 -0.52 0.05 -0.02 -0.04 1.46 0.94 1xdwA1 LYS 59 HG3 -1.91 0.01 0.04 -0.04 1.46 -0.44 1xdwA1 LYS 59 HD2 -0.36 -0.04 0.02 -0.04 1.69 1.27 1xdwA1 LYS 59 HD3 -0.26 0.02 -0.01 -0.04 1.68 1.39 1xdwA1 LYS 59 HE2 -0.27 0.05 -0.01 -0.04 2.99 2.72 1xdwA1 LYS 59 HE3 -0.87 -0.00 -0.00 -0.04 2.99 2.07 1xdwA1 GLN 60 H -0.06 0.07 -0.11 -0.55 8.47 7.83 1xdwA1 GLN 60 HA -0.01 0.10 0.37 -0.75 4.36 4.07 1xdwA1 GLN 60 HB2 -0.03 0.02 0.09 -0.04 2.15 2.19 1xdwA1 GLN 60 HB3 -0.04 -0.06 0.06 -0.04 2.02 1.94 1xdwA1 GLN 60 HG2 -0.03 0.05 -0.44 -0.04 2.40 1.94 1xdwA1 GLN 60 HG3 -0.01 0.03 -0.01 -0.04 2.39 2.36 1xdwA1 GLN 60 HE21 -0.01 -0.02 0.00 -0.04 6.97 6.90 1xdwA1 GLN 60 HE22 -0.03 0.07 -0.16 -0.04 7.69 7.53 1xdwA1 ASN 61 H -0.06 0.04 -0.29 -0.55 8.53 7.67 1xdwA1 ASN 61 HA -0.17 0.07 0.42 -0.75 4.76 4.33 1xdwA1 ASN 61 HB2 -0.18 -0.02 0.17 -0.04 2.88 2.82 1xdwA1 ASN 61 HB3 -0.44 0.03 0.01 -0.04 2.79 2.35 1xdwA1 ASN 61 HD21 -0.01 0.38 -0.01 -0.04 7.03 7.35 1xdwA1 ASN 61 HD22 -0.03 0.50 0.09 -0.04 7.74 8.25 1xdwA1 LEU 62 H -0.02 0.68 -0.09 -0.55 8.37 8.39 1xdwA1 LEU 62 HA -0.08 0.09 0.55 -0.75 4.35 4.16 1xdwA1 LEU 62 HB2 0.29 0.01 -0.03 -0.04 1.64 1.87 1xdwA1 LEU 62 HB3 0.26 0.06 -0.09 -0.04 1.64 1.82 1xdwA1 LEU 62 HG -0.01 -0.14 -0.23 -0.04 1.64 1.23 1xdwA1 LEU 62 HD13 0.21 -0.03 -0.25 -0.04 0.93 0.82 1xdwA1 LEU 62 HD23 -0.12 0.02 -0.07 -0.04 0.89 0.68 1xdwA1 ASP 63 H 0.14 0.61 -0.14 -0.55 8.40 8.47 1xdwA1 ASP 63 HA 0.18 0.06 0.46 -0.75 4.63 4.58 1xdwA1 ASP 63 HB2 0.08 0.09 0.13 -0.04 2.71 2.98 1xdwA1 ASP 63 HB3 0.10 -0.03 -0.02 -0.04 2.70 2.71 1xdwA1 ILE 64 H 0.02 0.32 -0.26 -0.55 8.25 7.78 1xdwA1 ILE 64 HA 0.08 0.04 0.42 -0.75 4.18 3.96 1xdwA1 ILE 64 HB -0.06 0.05 0.12 -0.04 1.89 1.96 1xdwA1 ILE 64 HG12 0.04 -0.01 0.00 -0.04 1.49 1.48 1xdwA1 ILE 64 HG13 0.02 0.04 0.05 -0.04 1.21 1.28 1xdwA1 ILE 64 HG23 0.10 0.00 -0.29 -0.04 0.93 0.71 1xdwA1 ILE 64 HD13 -0.00 -0.02 -0.01 -0.04 0.88 0.80 1xdwA1 TYR 65 H 0.07 0.45 -0.16 -0.55 8.29 8.10 1xdwA1 TYR 65 HA 0.09 0.04 0.41 -0.75 4.56 4.35 1xdwA1 TYR 65 HB2 -0.04 0.05 0.15 -0.04 3.06 3.19 1xdwA1 TYR 65 HB3 -0.03 0.05 -0.10 -0.04 2.98 2.85 1xdwA1 TYR 65 HD2 -0.14 -0.00 -0.09 -0.04 7.15 6.88 1xdwA1 TYR 65 HE2 -0.02 0.03 -0.02 -0.04 6.85 6.81 1xdwA1 LYS 66 H 0.39 0.52 -0.17 -0.55 8.42 8.60 1xdwA1 LYS 66 HA 0.20 0.14 0.49 -0.75 4.32 4.39 1xdwA1 LYS 66 HB2 0.24 0.05 0.13 -0.04 1.87 2.25 1xdwA1 LYS 66 HB3 0.12 -0.01 0.16 -0.04 1.79 2.01 1xdwA1 LYS 66 HG2 -0.18 0.04 0.05 -0.04 1.46 1.33 1xdwA1 LYS 66 HG3 -0.02 -0.09 0.00 -0.04 1.46 1.31 1xdwA1 LYS 66 HD2 -0.05 -0.07 -0.05 -0.04 1.69 1.48 1xdwA1 LYS 66 HD3 -0.12 0.04 0.04 -0.04 1.68 1.60 1xdwA1 LYS 66 HE2 -0.32 0.28 0.09 -0.04 2.99 3.01 1xdwA1 LYS 66 HE3 -0.16 -0.10 0.05 -0.04 2.99 2.74 1xdwA1 LYS 67 H 0.13 0.53 -0.05 -0.55 8.42 8.47 1xdwA1 LYS 67 HA 0.06 -0.01 0.34 -0.75 4.32 3.95 1xdwA1 LYS 67 HB2 0.08 0.12 0.19 -0.04 1.87 2.21 1xdwA1 LYS 67 HB3 0.08 0.05 0.01 -0.04 1.79 1.89 1xdwA1 LYS 67 HG2 0.05 -0.00 -0.00 -0.04 1.46 1.46 1xdwA1 LYS 67 HG3 0.04 -0.03 0.06 -0.04 1.46 1.49 1xdwA1 LYS 67 HD2 0.05 -0.02 -0.01 -0.04 1.69 1.66 1xdwA1 LYS 67 HD3 0.05 -0.03 -0.02 -0.04 1.68 1.64 1xdwA1 LYS 67 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 1xdwA1 LYS 67 HE3 0.03 0.00 -0.00 -0.04 2.99 2.98 1xdwA1 LEU 68 H 0.15 0.37 -0.42 -0.55 8.37 7.92 1xdwA1 LEU 68 HA 0.08 0.02 0.54 -0.75 4.35 4.23 1xdwA1 LEU 68 HB2 0.17 0.06 0.04 -0.04 1.64 1.87 1xdwA1 LEU 68 HB3 0.11 -0.09 0.02 -0.04 1.64 1.64 1xdwA1 LEU 68 HG 0.13 0.12 -0.01 -0.04 1.64 1.84 1xdwA1 LEU 68 HD13 0.19 -0.06 -0.24 -0.04 0.93 0.79 1xdwA1 LEU 68 HD23 0.08 -0.04 -0.01 -0.04 0.89 0.89 1xdwA1 GLY 69 H 0.10 0.39 -0.33 -0.55 8.43 8.05 1xdwA1 GLY 69 HA2 0.03 0.04 0.28 -0.51 4.01 3.85 1xdwA1 GLY 69 HA3 0.03 -0.01 0.47 -0.51 4.01 3.99 1xdwA1 VAL 70 H 0.13 0.37 -0.01 -0.55 8.24 8.19 1xdwA1 VAL 70 HA 0.02 0.23 0.50 -0.75 4.13 4.13 1xdwA1 VAL 70 HB 0.07 -0.09 -0.05 -0.04 2.12 2.01 1xdwA1 VAL 70 HG13 -0.19 -0.06 -0.29 -0.04 0.97 0.40 1xdwA1 VAL 70 HG23 -0.14 0.01 -0.06 -0.04 0.95 0.72 1xdwA1 LYS 71 H -0.04 0.54 0.41 -0.55 8.42 8.78 1xdwA1 LYS 71 HA -0.15 0.15 0.77 -0.75 4.32 4.34 1xdwA1 LYS 71 HB2 -0.48 0.04 0.22 -0.04 1.87 1.61 1xdwA1 LYS 71 HB3 -0.84 -0.06 0.11 -0.04 1.79 0.95 1xdwA1 LYS 71 HG2 -0.14 -0.01 -0.02 -0.04 1.46 1.25 1xdwA1 LYS 71 HG3 -0.08 0.18 0.10 -0.04 1.46 1.62 1xdwA1 LYS 71 HD2 -0.02 -0.05 0.08 -0.04 1.69 1.66 1xdwA1 LYS 71 HD3 -0.12 -0.03 0.05 -0.04 1.68 1.54 1xdwA1 LYS 71 HE2 -0.04 -0.01 0.03 -0.04 2.99 2.94 1xdwA1 LYS 71 HE3 -0.01 0.05 0.06 -0.04 2.99 3.04 1xdwA1 TYR 72 H 0.01 0.32 0.29 -0.55 8.29 8.36 1xdwA1 TYR 72 HA 0.09 0.33 0.89 -0.75 4.56 5.11 1xdwA1 TYR 72 HB2 -0.01 -0.12 0.07 -0.04 3.06 2.95 1xdwA1 TYR 72 HB3 0.02 -0.03 -0.05 -0.04 2.98 2.88 1xdwA1 TYR 72 HD2 0.02 -0.01 -0.12 -0.04 7.15 7.00 1xdwA1 TYR 72 HE2 0.02 0.02 -0.10 -0.04 6.85 6.75 1xdwA1 ILE 73 H 0.13 0.63 0.24 -0.55 8.25 8.70 1xdwA1 ILE 73 HA -0.03 0.11 1.02 -0.75 4.18 4.52 1xdwA1 ILE 73 HB -0.04 0.03 0.08 -0.04 1.89 1.92 1xdwA1 ILE 73 HG12 -0.28 0.01 -0.12 -0.04 1.49 1.05 1xdwA1 ILE 73 HG13 -0.26 0.06 -0.46 -0.04 1.21 0.52 1xdwA1 ILE 73 HG23 -0.02 -0.04 -0.17 -0.04 0.93 0.66 1xdwA1 ILE 73 HD13 -0.74 -0.02 -0.12 -0.04 0.88 -0.04 1xdwA1 LEU 74 H 0.03 0.69 0.32 -0.55 8.37 8.87 1xdwA1 LEU 74 HA 0.08 0.15 1.00 -0.75 4.35 4.82 1xdwA1 LEU 74 HB2 0.04 0.08 0.15 -0.04 1.64 1.87 1xdwA1 LEU 74 HB3 0.05 -0.01 0.00 -0.04 1.64 1.64 1xdwA1 LEU 74 HG 0.06 -0.03 -0.17 -0.04 1.64 1.46 1xdwA1 LEU 74 HD13 0.03 -0.02 -0.27 -0.04 0.93 0.62 1xdwA1 LEU 74 HD23 0.01 -0.02 -0.12 -0.04 0.89 0.71 1xdwA1 THR 75 H 0.11 0.66 0.36 -0.55 8.28 8.86 1xdwA1 THR 75 HA 0.10 0.22 0.52 -0.75 4.39 4.48 1xdwA1 THR 75 HB 0.12 0.02 -0.07 -0.04 4.32 4.34 1xdwA1 THR 75 HG23 0.15 0.01 0.07 -0.04 1.22 1.41 1xdwA1 ARG 76 H 0.06 0.67 0.12 -0.55 8.46 8.77 1xdwA1 ARG 76 HA 0.00 0.18 0.58 -0.75 4.34 4.35 1xdwA1 ARG 76 HB2 -0.10 -0.05 0.03 -0.04 1.90 1.74 1xdwA1 ARG 76 HB3 -0.01 0.04 -0.03 -0.04 1.80 1.76 1xdwA1 ARG 76 HG2 0.05 0.29 -0.01 -0.04 1.67 1.96 1xdwA1 ARG 76 HG3 -0.01 -0.15 0.07 -0.04 1.67 1.53 1xdwA1 ARG 76 HD2 -0.07 -0.09 -0.02 -0.04 3.22 3.00 1xdwA1 ARG 76 HD3 0.02 0.02 -0.10 -0.04 3.22 3.12 1xdwA1 THR 77 H 0.13 0.54 -0.34 -0.55 8.28 8.07 1xdwA1 THR 77 HA 0.04 0.15 0.87 -0.75 4.39 4.70 1xdwA1 THR 77 HB 0.16 -0.24 0.02 -0.04 4.32 4.21 1xdwA1 THR 77 HG23 0.00 -0.02 -0.24 -0.04 1.22 0.92 1xdwA1 ALA 78 H 0.31 0.03 0.16 -0.55 8.40 8.36 1xdwA1 ALA 78 HA 0.43 0.18 0.33 -0.75 4.34 4.53 1xdwA1 ALA 78 HB3 0.26 0.00 0.11 -0.04 1.41 1.74 1xdwA1 GLY 79 H 0.23 -0.05 0.01 -0.55 8.43 8.07 1xdwA1 GLY 79 HA2 0.12 0.07 0.54 -0.51 4.01 4.23 1xdwA1 GLY 79 HA3 0.18 -0.06 0.31 -0.51 4.01 3.94 1xdwA1 THR 80 H -0.00 0.10 0.16 -0.55 8.28 8.00 1xdwA1 THR 80 HA -0.30 0.23 0.64 -0.75 4.39 4.21 1xdwA1 THR 80 HB -0.23 0.03 0.15 -0.04 4.32 4.23 1xdwA1 THR 80 HG23 -0.39 0.06 -0.24 -0.04 1.22 0.62 1xdwA1 ASP 81 H 0.08 0.02 0.08 -0.55 8.40 8.04 1xdwA1 ASP 81 HA 0.00 0.19 0.34 -0.75 4.63 4.41 1xdwA1 ASP 81 HB2 0.14 -0.06 0.07 -0.04 2.71 2.81 1xdwA1 ASP 81 HB3 0.10 0.06 0.08 -0.04 2.70 2.90 1xdwA1 HIS 82 H 0.19 0.01 -0.42 -0.55 8.41 7.65 1xdwA1 HIS 82 HA 0.18 0.07 0.45 -0.75 4.63 4.58 1xdwA1 HIS 82 HB2 -0.26 0.19 -0.13 -0.04 3.26 3.03 1xdwA1 HIS 82 HB3 -0.15 -0.18 -0.01 -0.04 3.20 2.82 1xdwA1 HIS 82 HD2 -0.11 0.23 -0.06 -0.04 6.97 6.98 1xdwA1 HIS 82 HE1 0.02 0.27 -0.32 -0.04 7.75 7.68 1xdwA1 ILE 83 H -0.27 0.41 -0.37 -0.55 8.25 7.48 1xdwA1 ILE 83 HA -0.02 0.14 0.91 -0.75 4.18 4.46 1xdwA1 ILE 83 HB -0.18 0.09 0.05 -0.04 1.89 1.81 1xdwA1 ILE 83 HG12 -0.09 0.04 -0.09 -0.04 1.49 1.31 1xdwA1 ILE 83 HG13 -0.48 -0.16 -0.24 -0.04 1.21 0.28 1xdwA1 ILE 83 HG23 -0.03 -0.01 -0.33 -0.04 0.93 0.52 1xdwA1 ILE 83 HD13 -0.14 0.02 -0.11 -0.04 0.88 0.60 1xdwA1 ASP 84 H 0.04 0.71 0.15 -0.55 8.40 8.75 1xdwA1 ASP 84 HA 0.04 0.08 0.61 -0.75 4.63 4.60 1xdwA1 ASP 84 HB2 0.05 -0.00 0.12 -0.04 2.71 2.83 1xdwA1 ASP 84 HB3 0.10 0.10 0.23 -0.04 2.70 3.09 1xdwA1 LYS 85 H 0.01 0.32 0.16 -0.55 8.42 8.36 1xdwA1 LYS 85 HA 0.03 0.13 0.15 -0.75 4.32 3.87 1xdwA1 LYS 85 HB2 -0.00 -0.05 0.06 -0.04 1.87 1.84 1xdwA1 LYS 85 HB3 -0.00 0.09 -0.04 -0.04 1.79 1.80 1xdwA1 LYS 85 HG2 -0.06 0.02 -0.06 -0.04 1.46 1.32 1xdwA1 LYS 85 HG3 -0.05 0.19 0.00 -0.04 1.46 1.56 1xdwA1 LYS 85 HD2 -0.05 0.02 -0.02 -0.04 1.69 1.60 1xdwA1 LYS 85 HD3 -0.12 0.00 -0.04 -0.04 1.68 1.49 1xdwA1 LYS 85 HE2 -0.11 0.07 -0.08 -0.04 2.99 2.83 1xdwA1 LYS 85 HE3 -0.05 0.00 0.01 -0.04 2.99 2.91 1xdwA1 GLU 86 H 0.05 0.04 -0.14 -0.55 8.60 8.01 1xdwA1 GLU 86 HA 0.05 0.15 0.38 -0.75 4.29 4.11 1xdwA1 GLU 86 HB2 0.07 -0.08 0.08 -0.04 2.09 2.12 1xdwA1 GLU 86 HB3 0.07 0.07 -0.01 -0.04 1.99 2.07 1xdwA1 GLU 86 HG2 0.03 -0.05 0.04 -0.04 2.34 2.31 1xdwA1 GLU 86 HG3 0.03 0.03 0.02 -0.04 2.34 2.38 1xdwA1 TYR 87 H 0.19 0.01 -0.25 -0.55 8.29 7.69 1xdwA1 TYR 87 HA 0.04 0.11 0.41 -0.75 4.56 4.36 1xdwA1 TYR 87 HB2 0.03 -0.08 0.05 -0.04 3.06 3.02 1xdwA1 TYR 87 HB3 0.04 0.07 -0.01 -0.04 2.98 3.04 1xdwA1 TYR 87 HD2 0.04 0.00 -0.10 -0.04 7.15 7.05 1xdwA1 TYR 87 HE2 0.04 0.04 -0.03 -0.04 6.85 6.86 1xdwA1 ALA 88 H 0.13 0.49 -0.18 -0.55 8.40 8.30 1xdwA1 ALA 88 HA 0.21 0.03 0.41 -0.75 4.34 4.24 1xdwA1 ALA 88 HB3 0.12 0.02 -0.00 -0.04 1.41 1.51 1xdwA1 LYS 89 H 0.05 0.48 -0.22 -0.55 8.42 8.18 1xdwA1 LYS 89 HA 0.03 0.13 0.40 -0.75 4.32 4.12 1xdwA1 LYS 89 HB2 0.03 0.02 0.10 -0.04 1.87 1.98 1xdwA1 LYS 89 HB3 0.02 0.05 0.19 -0.04 1.79 2.01 1xdwA1 LYS 89 HG2 0.00 0.01 -0.25 -0.04 1.46 1.18 1xdwA1 LYS 89 HG3 0.01 0.04 -0.01 -0.04 1.46 1.46 1xdwA1 LYS 89 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 1xdwA1 LYS 89 HD3 0.02 -0.06 -0.01 -0.04 1.68 1.59 1xdwA1 LYS 89 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 1xdwA1 LYS 89 HE3 0.01 0.04 -0.02 -0.04 2.99 2.99 1xdwA1 GLU 90 H -0.03 0.45 -0.08 -0.55 8.60 8.39 1xdwA1 GLU 90 HA -0.05 -0.00 0.40 -0.75 4.29 3.88 1xdwA1 GLU 90 HB2 -0.01 -0.00 0.16 -0.04 2.09 2.20 1xdwA1 GLU 90 HB3 -0.22 0.10 0.17 -0.04 1.99 2.00 1xdwA1 GLU 90 HG2 0.04 -0.09 0.01 -0.04 2.34 2.26 1xdwA1 GLU 90 HG3 -0.08 0.04 -0.05 -0.04 2.34 2.20 1xdwA1 LEU 91 H -0.21 0.34 -0.40 -0.55 8.37 7.55 1xdwA1 LEU 91 HA -0.22 0.06 0.48 -0.75 4.35 3.91 1xdwA1 LEU 91 HB2 -0.10 0.04 0.06 -0.04 1.64 1.61 1xdwA1 LEU 91 HB3 -0.35 0.01 0.07 -0.04 1.64 1.33 1xdwA1 LEU 91 HG -0.81 0.08 -0.04 -0.04 1.64 0.82 1xdwA1 LEU 91 HD13 0.08 -0.04 -0.15 -0.04 0.93 0.78 1xdwA1 LEU 91 HD23 -0.26 -0.02 -0.12 -0.04 0.89 0.45 1xdwA1 GLY 92 H -0.11 0.44 -0.45 -0.55 8.43 7.76 1xdwA1 GLY 92 HA2 -0.09 0.00 0.30 -0.51 4.01 3.71 1xdwA1 GLY 92 HA3 -0.18 0.05 0.45 -0.51 4.01 3.83 1xdwA1 PHE 93 H -0.02 0.38 -0.08 -0.55 8.34 8.07 1xdwA1 PHE 93 HA -0.03 0.25 0.49 -0.75 4.62 4.57 1xdwA1 PHE 93 HB2 0.01 -0.14 -0.01 -0.04 3.15 2.97 1xdwA1 PHE 93 HB3 0.02 -0.00 -0.19 -0.04 3.06 2.85 1xdwA1 PHE 93 HD2 -0.02 0.03 -0.12 -0.04 7.28 7.12 1xdwA1 PHE 93 HE2 0.01 0.14 -0.15 -0.04 7.38 7.34 1xdwA1 PHE 93 HZ 0.10 -0.10 -0.22 -0.04 7.32 7.07 1xdwA1 PRO 94 HA 0.11 0.04 0.72 -0.51 4.44 4.80 1xdwA1 PRO 94 HB2 0.22 -0.06 0.00 -0.04 2.28 2.39 1xdwA1 PRO 94 HB3 0.12 0.06 0.14 -0.04 2.02 2.31 1xdwA1 PRO 94 HG2 0.16 -0.02 0.30 -0.04 2.03 2.43 1xdwA1 PRO 94 HG3 0.06 0.04 0.17 -0.04 2.03 2.26 1xdwA1 PRO 94 HD2 0.11 0.21 0.39 -0.04 3.68 4.35 1xdwA1 PRO 94 HD3 0.00 0.33 0.38 -0.04 3.65 4.32 1xdwA1 MET 95 H 0.11 0.21 0.25 -0.55 8.47 8.49 1xdwA1 MET 95 HA 0.11 0.37 0.89 -0.75 4.52 5.14 1xdwA1 MET 95 HB2 0.07 -0.11 0.05 -0.04 2.15 2.12 1xdwA1 MET 95 HB3 0.06 -0.01 0.10 -0.04 2.03 2.14 1xdwA1 MET 95 HG2 0.07 0.10 -0.13 -0.04 2.63 2.63 1xdwA1 MET 95 HG3 0.12 0.17 -0.55 -0.04 2.56 2.26 1xdwA1 MET 95 HE3 0.04 -0.02 -0.08 -0.04 2.10 2.00 1xdwA1 ALA 96 H 0.11 0.39 0.37 -0.55 8.40 8.73 1xdwA1 ALA 96 HA 0.21 0.25 0.88 -0.75 4.34 4.93 1xdwA1 ALA 96 HB3 0.08 0.01 -0.11 -0.04 1.41 1.34 1xdwA1 PHE 97 H 0.22 0.54 0.26 -0.55 8.34 8.81 1xdwA1 PHE 97 HA 0.04 0.35 0.88 -0.75 4.62 5.14 1xdwA1 PHE 97 HB2 0.06 0.20 0.15 -0.04 3.15 3.52 1xdwA1 PHE 97 HB3 0.03 -0.07 -0.13 -0.04 3.06 2.86 1xdwA1 PHE 97 HD2 0.06 0.09 -0.10 -0.04 7.28 7.29 1xdwA1 PHE 97 HE2 0.05 0.04 -0.09 -0.04 7.38 7.34 1xdwA1 PHE 97 HZ 0.04 -0.03 -0.01 -0.04 7.32 7.27 1xdwA1 VAL 98 H 0.19 0.60 0.01 -0.55 8.24 8.49 1xdwA1 VAL 98 HA -0.15 0.19 0.73 -0.75 4.13 4.14 1xdwA1 VAL 98 HB 0.07 -0.13 -0.17 -0.04 2.12 1.84 1xdwA1 VAL 98 HG13 0.06 -0.03 -0.24 -0.04 0.97 0.72 1xdwA1 VAL 98 HG23 -0.02 0.08 -0.17 -0.04 0.95 0.80 1xdwA1 PRO 99 HA 0.10 0.04 0.52 -0.51 4.44 4.59 1xdwA1 PRO 99 HB2 -0.05 -0.02 -0.00 -0.04 2.28 2.17 1xdwA1 PRO 99 HB3 -0.12 0.04 0.09 -0.04 2.02 1.99 1xdwA1 PRO 99 HG2 -0.22 0.01 0.06 -0.04 2.03 1.84 1xdwA1 PRO 99 HG3 -0.45 0.11 0.03 -0.04 2.03 1.67 1xdwA1 PRO 99 HD2 -0.41 0.19 0.18 -0.04 3.68 3.61 1xdwA1 PRO 99 HD3 -1.55 0.15 -0.27 -0.04 3.65 1.95 1xdwA1 ARG 100 H -0.05 0.22 -0.26 -0.55 8.46 7.81 1xdwA1 ARG 100 HA -0.11 0.13 0.91 -0.75 4.34 4.52 1xdwA1 ARG 100 HB2 -0.03 0.03 0.06 -0.04 1.90 1.92 1xdwA1 ARG 100 HB3 -0.04 0.00 -0.06 -0.04 1.80 1.66 1xdwA1 ARG 100 HG2 -0.04 -0.02 -0.09 -0.04 1.67 1.48 1xdwA1 ARG 100 HG3 -0.04 -0.09 -0.46 -0.04 1.67 1.03 1xdwA1 ARG 100 HD2 -0.03 0.03 -0.06 -0.04 3.22 3.12 1xdwA1 ARG 100 HD3 -0.03 0.03 -0.04 -0.04 3.22 3.14 1xdwA1 TYR 101 H -0.31 0.33 0.14 -0.55 8.29 7.90 1xdwA1 TYR 101 HA -0.03 0.13 0.38 -0.75 4.56 4.29 1xdwA1 TYR 101 HB2 -0.03 -0.08 0.17 -0.04 3.06 3.08 1xdwA1 TYR 101 HB3 -0.03 0.16 -0.14 -0.04 2.98 2.92 1xdwA1 TYR 101 HD2 -0.00 0.02 -0.25 -0.04 7.15 6.88 1xdwA1 TYR 101 HE2 0.04 -0.08 -0.02 -0.04 6.85 6.76 1xdwA1 SER 102 H 0.17 0.16 0.08 -0.55 8.46 8.33 1xdwA1 SER 102 HA 0.01 0.12 0.33 -0.75 4.49 4.19 1xdwA1 SER 102 HB2 0.07 0.10 0.01 -0.04 3.95 4.09 1xdwA1 SER 102 HB3 0.16 -0.00 0.16 -0.04 3.93 4.21 1xdwA1 PRO 103 HA -0.11 0.12 0.78 -0.51 4.44 4.73 1xdwA1 PRO 103 HB2 -0.07 0.06 -0.03 -0.04 2.28 2.19 1xdwA1 PRO 103 HB3 -0.08 -0.03 -0.03 -0.04 2.02 1.84 1xdwA1 PRO 103 HG2 -0.05 0.06 0.08 -0.04 2.03 2.07 1xdwA1 PRO 103 HG3 -0.06 0.08 0.04 -0.04 2.03 2.05 1xdwA1 PRO 103 HD2 -0.03 0.04 0.18 -0.04 3.68 3.83 1xdwA1 PRO 103 HD3 -0.06 0.24 -0.04 -0.04 3.65 3.75 1xdwA1 ASN 104 H -0.03 0.17 -0.08 -0.55 8.53 8.05 1xdwA1 ASN 104 HA -0.06 0.09 0.30 -0.75 4.76 4.34 1xdwA1 ASN 104 HB2 -0.03 -0.02 -0.03 -0.04 2.88 2.76 1xdwA1 ASN 104 HB3 -0.04 0.07 -0.00 -0.04 2.79 2.78 1xdwA1 ASN 104 HD21 -0.06 0.08 -0.01 -0.04 7.03 6.99 1xdwA1 ASN 104 HD22 -0.06 0.04 -0.02 -0.04 7.74 7.66 1xdwA1 ALA 105 H 0.02 0.09 -0.42 -0.55 8.40 7.53 1xdwA1 ALA 105 HA 0.02 0.03 0.39 -0.75 4.34 4.03 1xdwA1 ALA 105 HB3 0.09 0.01 0.11 -0.04 1.41 1.58 1xdwA1 ILE 106 H 0.04 0.20 -0.18 -0.55 8.25 7.77 1xdwA1 ILE 106 HA 0.08 0.08 0.57 -0.75 4.18 4.16 1xdwA1 ILE 106 HB 0.05 0.06 0.13 -0.04 1.89 2.09 1xdwA1 ILE 106 HG12 0.15 -0.12 -0.09 -0.04 1.49 1.40 1xdwA1 ILE 106 HG13 0.13 0.08 -0.17 -0.04 1.21 1.22 1xdwA1 ILE 106 HG23 0.16 -0.02 -0.05 -0.04 0.93 0.99 1xdwA1 ILE 106 HD13 0.10 0.01 -0.00 -0.04 0.88 0.94 1xdwA1 ALA 107 H -0.02 0.46 -0.02 -0.55 8.40 8.28 1xdwA1 ALA 107 HA -0.01 0.01 0.28 -0.75 4.34 3.87 1xdwA1 ALA 107 HB3 -0.11 0.02 -0.02 -0.04 1.41 1.26 1xdwA1 GLU 108 H -0.03 0.67 -0.20 -0.55 8.60 8.50 1xdwA1 GLU 108 HA -0.10 0.04 0.29 -0.75 4.29 3.77 1xdwA1 GLU 108 HB2 -0.03 0.12 0.07 -0.04 2.09 2.22 1xdwA1 GLU 108 HB3 -0.05 -0.02 0.00 -0.04 1.99 1.89 1xdwA1 GLU 108 HG2 -0.08 -0.00 -0.01 -0.04 2.34 2.21 1xdwA1 GLU 108 HG3 -0.06 0.04 0.05 -0.04 2.34 2.33 1xdwA1 LEU 109 H 0.01 0.32 -0.40 -0.55 8.37 7.75 1xdwA1 LEU 109 HA 0.00 0.08 0.47 -0.75 4.35 4.14 1xdwA1 LEU 109 HB2 0.03 0.08 0.07 -0.04 1.64 1.79 1xdwA1 LEU 109 HB3 0.04 0.10 0.19 -0.04 1.64 1.93 1xdwA1 LEU 109 HG 0.02 -0.03 -0.29 -0.04 1.64 1.29 1xdwA1 LEU 109 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 1xdwA1 LEU 109 HD23 0.04 -0.01 -0.12 -0.04 0.89 0.75 1xdwA1 ALA 110 H 0.05 0.55 -0.10 -0.55 8.40 8.36 1xdwA1 ALA 110 HA 0.05 -0.04 0.35 -0.75 4.34 3.95 1xdwA1 ALA 110 HB3 0.20 0.02 0.03 -0.04 1.41 1.62 1xdwA1 VAL 111 H -0.07 0.55 -0.19 -0.55 8.24 7.98 1xdwA1 VAL 111 HA -0.13 0.04 0.38 -0.75 4.13 3.66 1xdwA1 VAL 111 HB -0.22 0.06 0.09 -0.04 2.12 2.01 1xdwA1 VAL 111 HG13 -0.35 0.00 -0.16 -0.04 0.97 0.43 1xdwA1 VAL 111 HG23 -0.94 0.02 -0.03 -0.04 0.95 -0.04 1xdwA1 THR 112 H -0.04 0.53 -0.22 -0.55 8.28 8.00 1xdwA1 THR 112 HA -0.02 0.04 0.31 -0.75 4.39 3.96 1xdwA1 THR 112 HB -0.01 0.05 0.17 -0.04 4.32 4.48 1xdwA1 THR 112 HG23 -0.00 -0.01 -0.06 -0.04 1.22 1.10 1xdwA1 GLN 113 H 0.01 0.60 -0.16 -0.55 8.47 8.37 1xdwA1 GLN 113 HA 0.00 0.02 0.36 -0.75 4.36 3.99 1xdwA1 GLN 113 HB2 0.00 0.08 0.04 -0.04 2.15 2.22 1xdwA1 GLN 113 HB3 -0.03 -0.05 -0.08 -0.04 2.02 1.81 1xdwA1 GLN 113 HG2 -0.01 -0.00 -0.07 -0.04 2.40 2.28 1xdwA1 GLN 113 HG3 -0.00 0.20 -0.02 -0.04 2.39 2.53 1xdwA1 GLN 113 HE21 -0.05 0.04 -0.39 -0.04 6.97 6.53 1xdwA1 GLN 113 HE22 -0.02 0.01 -0.15 -0.04 7.69 7.48 1xdwA1 ALA 114 H 0.07 0.50 -0.25 -0.55 8.40 8.18 1xdwA1 ALA 114 HA 0.04 0.03 0.27 -0.75 4.34 3.92 1xdwA1 ALA 114 HB3 0.24 0.03 0.03 -0.04 1.41 1.67 1xdwA1 MET 115 H 0.05 0.55 -0.22 -0.55 8.47 8.30 1xdwA1 MET 115 HA 0.02 0.02 0.45 -0.75 4.52 4.26 1xdwA1 MET 115 HB2 0.00 0.08 0.11 -0.04 2.15 2.30 1xdwA1 MET 115 HB3 0.00 -0.03 -0.01 -0.04 2.03 1.95 1xdwA1 MET 115 HG2 0.05 0.15 0.03 -0.04 2.63 2.81 1xdwA1 MET 115 HG3 0.01 -0.02 -0.02 -0.04 2.56 2.49 1xdwA1 MET 115 HE3 0.01 -0.02 0.02 -0.04 2.10 2.08 1xdwA1 MET 116 H -0.00 0.62 -0.14 -0.55 8.47 8.40 1xdwA1 MET 116 HA -0.01 -0.05 0.43 -0.75 4.52 4.14 1xdwA1 MET 116 HB2 -0.00 0.17 0.13 -0.04 2.15 2.40 1xdwA1 MET 116 HB3 0.01 -0.12 0.03 -0.04 2.03 1.91 1xdwA1 MET 116 HG2 0.01 -0.06 -0.01 -0.04 2.63 2.52 1xdwA1 MET 116 HG3 0.00 0.19 0.06 -0.04 2.56 2.77 1xdwA1 MET 116 HE3 0.04 -0.00 -0.05 -0.04 2.10 2.05 1xdwA1 LEU 117 H -0.05 0.38 -0.48 -0.55 8.37 7.67 1xdwA1 LEU 117 HA -0.14 0.11 0.76 -0.75 4.35 4.32 1xdwA1 LEU 117 HB2 -0.05 0.06 0.06 -0.04 1.64 1.67 1xdwA1 LEU 117 HB3 -0.07 0.04 -0.10 -0.04 1.64 1.47 1xdwA1 LEU 117 HG -0.02 -0.01 -0.14 -0.04 1.64 1.43 1xdwA1 LEU 117 HD13 -0.00 -0.04 -0.40 -0.04 0.93 0.45 1xdwA1 LEU 117 HD23 0.02 0.01 -0.12 -0.04 0.89 0.75 1xdwA1 LEU 118 H -0.11 0.62 0.15 -0.55 8.37 8.48 1xdwA1 LEU 118 HA -0.22 0.10 0.45 -0.75 4.35 3.92 1xdwA1 LEU 118 HB2 -0.05 0.02 0.12 -0.04 1.64 1.69 1xdwA1 LEU 118 HB3 -0.06 -0.06 0.16 -0.04 1.64 1.64 1xdwA1 LEU 118 HG -0.08 0.09 -0.08 -0.04 1.64 1.53 1xdwA1 LEU 118 HD13 -0.06 0.00 -0.02 -0.04 0.93 0.80 1xdwA1 LEU 118 HD23 -0.02 -0.04 -0.20 -0.04 0.89 0.59 1xdwA1 ARG 119 H -0.14 0.47 -0.20 -0.55 8.46 8.03 1xdwA1 ARG 119 HA -0.01 0.23 0.56 -0.75 4.34 4.36 1xdwA1 ARG 119 HB2 -0.03 -0.06 0.03 -0.04 1.90 1.79 1xdwA1 ARG 119 HB3 -0.03 0.00 0.06 -0.04 1.80 1.80 1xdwA1 ARG 119 HG2 -0.00 -0.08 0.03 -0.04 1.67 1.58 1xdwA1 ARG 119 HG3 0.02 -0.04 0.10 -0.04 1.67 1.71 1xdwA1 ARG 119 HD2 0.03 0.14 0.09 -0.04 3.22 3.43 1xdwA1 ARG 119 HD3 -0.02 0.05 0.00 -0.04 3.22 3.22 1xdwA1 HIS 120 H -0.46 0.24 -0.73 -0.55 8.41 6.91 1xdwA1 HIS 120 HA -0.08 0.04 0.34 -0.75 4.63 4.18 1xdwA1 HIS 120 HB2 -0.12 0.22 -0.26 -0.04 3.26 3.06 1xdwA1 HIS 120 HB3 -0.17 -0.20 0.14 -0.04 3.20 2.92 1xdwA1 HIS 120 HD2 -1.21 -0.18 0.00 -0.04 6.97 5.54 1xdwA1 HIS 120 HE1 -0.27 -0.10 0.12 -0.04 7.75 7.46 1xdwA1 THR 121 H -0.00 0.22 -0.18 -0.55 8.28 7.76 1xdwA1 THR 121 HA 0.07 0.11 0.46 -0.75 4.39 4.28 1xdwA1 THR 121 HB 0.03 -0.05 0.03 -0.04 4.32 4.29 1xdwA1 THR 121 HG23 0.02 0.03 -0.07 -0.04 1.22 1.16 1xdwA1 ALA 122 H 0.03 0.39 0.02 -0.55 8.40 8.30 1xdwA1 ALA 122 HA 0.04 0.04 0.53 -0.75 4.34 4.20 1xdwA1 ALA 122 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 1xdwA1 TYR 123 H 0.18 0.16 -0.26 -0.55 8.29 7.82 1xdwA1 TYR 123 HA -0.04 0.05 0.32 -0.75 4.56 4.14 1xdwA1 TYR 123 HB2 0.18 0.05 0.02 -0.04 3.06 3.27 1xdwA1 TYR 123 HB3 0.13 0.14 0.11 -0.04 2.98 3.33 1xdwA1 TYR 123 HD2 0.13 0.04 -0.09 -0.04 7.15 7.18 1xdwA1 TYR 123 HE2 0.05 -0.04 -0.04 -0.04 6.85 6.79 1xdwA1 THR 124 H 0.22 0.55 -0.09 -0.55 8.28 8.41 1xdwA1 THR 124 HA 0.06 0.05 0.32 -0.75 4.39 4.06 1xdwA1 THR 124 HB 0.09 -0.01 0.19 -0.04 4.32 4.54 1xdwA1 THR 124 HG23 0.07 -0.02 -0.07 -0.04 1.22 1.16 1xdwA1 THR 125 H 0.04 0.60 -0.05 -0.55 8.28 8.32 1xdwA1 THR 125 HA -0.01 -0.02 0.51 -0.75 4.39 4.12 1xdwA1 THR 125 HB 0.02 -0.07 0.06 -0.04 4.32 4.29 1xdwA1 THR 125 HG23 0.03 0.00 0.07 -0.04 1.22 1.28 1xdwA1 SER 126 H -0.01 0.59 -0.24 -0.55 8.46 8.24 1xdwA1 SER 126 HA 0.05 -0.03 0.50 -0.75 4.49 4.26 1xdwA1 SER 126 HB2 0.13 -0.08 0.08 -0.04 3.95 4.04 1xdwA1 SER 126 HB3 0.00 0.06 0.14 -0.04 3.93 4.09 1xdwA1 ARG 127 H -0.13 0.41 -0.32 -0.55 8.46 7.86 1xdwA1 ARG 127 HA -0.14 0.03 0.60 -0.75 4.34 4.07 1xdwA1 ARG 127 HB2 -0.16 0.24 0.28 -0.04 1.90 2.22 1xdwA1 ARG 127 HB3 -0.16 -0.00 0.12 -0.04 1.80 1.71 1xdwA1 ARG 127 HG2 -0.23 -0.09 0.04 -0.04 1.67 1.34 1xdwA1 ARG 127 HG3 -0.34 0.02 0.02 -0.04 1.67 1.33 1xdwA1 ARG 127 HD2 -0.82 -0.08 -0.03 -0.04 3.22 2.25 1xdwA1 ARG 127 HD3 -0.61 0.07 -0.13 -0.04 3.22 2.52 1xdwA1 THR 128 H -0.14 0.49 0.18 -0.55 8.28 8.26 1xdwA1 THR 128 HA -0.65 0.01 0.23 -0.75 4.39 3.22 1xdwA1 THR 128 HB -0.27 -0.07 0.03 -0.04 4.32 3.96 1xdwA1 THR 128 HG23 -0.12 0.05 0.01 -0.04 1.22 1.13 1xdwA1 ALA 129 H -0.09 0.59 -0.25 -0.55 8.40 8.10 1xdwA1 ALA 129 HA -0.04 -0.01 0.47 -0.75 4.34 4.01 1xdwA1 ALA 129 HB3 -0.02 0.03 0.07 -0.04 1.41 1.45 1xdwA1 LYS 130 H -0.13 0.36 -0.62 -0.55 8.42 7.48 1xdwA1 LYS 130 HA -0.05 0.13 0.84 -0.75 4.32 4.49 1xdwA1 LYS 130 HB2 -0.09 0.14 0.18 -0.04 1.87 2.07 1xdwA1 LYS 130 HB3 -0.05 -0.09 0.21 -0.04 1.79 1.82 1xdwA1 LYS 130 HG2 -0.03 -0.06 0.01 -0.04 1.46 1.35 1xdwA1 LYS 130 HG3 -0.03 0.06 -0.07 -0.04 1.46 1.37 1xdwA1 LYS 130 HD2 -0.02 -0.08 0.04 -0.04 1.69 1.59 1xdwA1 LYS 130 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.62 1xdwA1 LYS 130 HE2 -0.03 0.14 0.02 -0.04 2.99 3.08 1xdwA1 LYS 130 HE3 -0.05 -0.03 0.05 -0.04 2.99 2.92 1xdwA1 LYS 131 H -0.22 0.52 -0.38 -0.55 8.42 7.79 1xdwA1 LYS 131 HA -0.51 0.05 0.25 -0.75 4.32 3.36 1xdwA1 LYS 131 HB2 0.01 0.15 0.13 -0.04 1.87 2.12 1xdwA1 LYS 131 HB3 0.17 -0.09 0.21 -0.04 1.79 2.05 1xdwA1 LYS 131 HG2 0.14 -0.03 0.01 -0.04 1.46 1.54 1xdwA1 LYS 131 HG3 0.01 0.05 -0.21 -0.04 1.46 1.26 1xdwA1 LYS 131 HD2 0.03 0.04 -0.09 -0.04 1.69 1.63 1xdwA1 LYS 131 HD3 0.07 -0.05 -0.00 -0.04 1.68 1.66 1xdwA1 LYS 131 HE2 0.06 -0.02 -0.01 -0.04 2.99 2.98 1xdwA1 LYS 131 HE3 0.03 0.04 -0.04 -0.04 2.99 2.99 1xdwA1 ASN 132 H -0.32 0.54 -0.29 -0.55 8.53 7.92 1xdwA1 ASN 132 HA -0.06 0.07 0.85 -0.75 4.76 4.87 1xdwA1 ASN 132 HB2 -0.08 0.06 -0.01 -0.04 2.88 2.81 1xdwA1 ASN 132 HB3 -0.14 0.08 0.12 -0.04 2.79 2.81 1xdwA1 ASN 132 HD21 -0.03 -0.04 -0.03 -0.04 7.03 6.89 1xdwA1 ASN 132 HD22 -0.07 0.05 0.01 -0.04 7.74 7.69 1xdwA1 PHE 133 H 0.19 0.22 0.00 -0.55 8.34 8.20 1xdwA1 PHE 133 HA 0.01 0.23 0.75 -0.75 4.62 4.86 1xdwA1 PHE 133 HB2 0.01 -0.01 0.04 -0.04 3.15 3.15 1xdwA1 PHE 133 HB3 0.01 -0.00 0.14 -0.04 3.06 3.17 1xdwA1 PHE 133 HD2 0.01 0.04 -0.05 -0.04 7.28 7.24 1xdwA1 PHE 133 HE2 0.01 0.01 -0.01 -0.04 7.38 7.35 1xdwA1 PHE 133 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29 1xdwA1 LYS 134 H 0.05 0.04 -0.31 -0.55 8.42 7.65 1xdwA1 LYS 134 HA 0.08 0.08 0.45 -0.75 4.32 4.18 1xdwA1 LYS 134 HB2 0.04 -0.00 -0.02 -0.04 1.87 1.85 1xdwA1 LYS 134 HB3 0.05 0.05 -0.10 -0.04 1.79 1.74 1xdwA1 LYS 134 HG2 0.05 0.02 0.01 -0.04 1.46 1.50 1xdwA1 LYS 134 HG3 0.05 -0.04 0.01 -0.04 1.46 1.44 1xdwA1 LYS 134 HD2 0.03 0.00 -0.02 -0.04 1.69 1.66 1xdwA1 LYS 134 HD3 0.03 0.02 -0.03 -0.04 1.68 1.66 1xdwA1 LYS 134 HE2 0.03 0.00 0.00 -0.04 2.99 2.98 1xdwA1 LYS 134 HE3 0.03 -0.00 0.00 -0.04 2.99 2.98 1xdwA1 VAL 135 H 0.06 0.17 0.18 -0.55 8.24 8.09 1xdwA1 VAL 135 HA 0.09 0.18 0.81 -0.75 4.13 4.46 1xdwA1 VAL 135 HB 0.04 -0.05 0.13 -0.04 2.12 2.19 1xdwA1 VAL 135 HG13 0.05 0.02 -0.14 -0.04 0.97 0.85 1xdwA1 VAL 135 HG23 0.07 0.02 -0.06 -0.04 0.95 0.94 1xdwA1 ASP 136 H 0.11 0.18 0.15 -0.55 8.40 8.29 1xdwA1 ASP 136 HA 0.04 0.24 0.89 -0.75 4.63 5.05 1xdwA1 ASP 136 HB2 0.08 -0.06 0.15 -0.04 2.71 2.85 1xdwA1 ASP 136 HB3 0.10 0.07 -0.19 -0.04 2.70 2.64 1xdwA1 ALA 137 H 0.04 0.15 0.17 -0.55 8.40 8.21 1xdwA1 ALA 137 HA -0.03 0.15 0.52 -0.75 4.34 4.22 1xdwA1 ALA 137 HB3 0.01 0.02 0.11 -0.04 1.41 1.50 1xdwA1 PHE 138 H 0.12 0.01 -0.04 -0.55 8.34 7.88 1xdwA1 PHE 138 HA -0.20 0.14 0.41 -0.75 4.62 4.23 1xdwA1 PHE 138 HB2 -0.18 -0.04 0.12 -0.04 3.15 3.01 1xdwA1 PHE 138 HB3 -0.43 -0.07 0.03 -0.04 3.06 2.55 1xdwA1 PHE 138 HD2 -1.04 -0.05 0.01 -0.04 7.28 6.15 1xdwA1 PHE 138 HE2 -0.14 -0.01 0.04 -0.04 7.38 7.23 1xdwA1 PHE 138 HZ 0.01 0.16 0.08 -0.04 7.32 7.53 1xdwA1 MET 139 H -0.05 -0.09 -0.47 -0.55 8.47 7.32 1xdwA1 MET 139 HA -0.48 0.10 0.37 -0.75 4.52 3.77 1xdwA1 MET 139 HB2 0.05 0.06 0.07 -0.04 2.15 2.29 1xdwA1 MET 139 HB3 0.05 0.02 0.05 -0.04 2.03 2.10 1xdwA1 MET 139 HG2 0.23 0.07 0.05 -0.04 2.63 2.94 1xdwA1 MET 139 HG3 0.20 -0.08 -0.03 -0.04 2.56 2.62 1xdwA1 MET 139 HE3 0.11 0.02 0.05 -0.04 2.10 2.24 1xdwA1 PHE 140 H -0.01 0.40 -0.41 -0.55 8.34 7.77 1xdwA1 PHE 140 HA -0.08 -0.07 0.43 -0.75 4.62 4.16 1xdwA1 PHE 140 HB2 -0.07 -0.04 0.17 -0.04 3.15 3.17 1xdwA1 PHE 140 HB3 -0.10 0.07 0.12 -0.04 3.06 3.11 1xdwA1 PHE 140 HD2 -0.03 0.00 0.01 -0.04 7.28 7.22 1xdwA1 PHE 140 HE2 -0.01 -0.04 -0.00 -0.04 7.38 7.29 1xdwA1 PHE 140 HZ -0.01 -0.05 0.00 -0.04 7.32 7.23 1xdwA1 SER 141 H -0.38 0.06 0.22 -0.55 8.46 7.82 1xdwA1 SER 141 HA -0.07 0.27 1.08 -0.75 4.49 5.02 1xdwA1 SER 141 HB2 -0.06 -0.15 0.02 -0.04 3.95 3.72 1xdwA1 SER 141 HB3 -0.01 0.16 0.13 -0.04 3.93 4.18 1xdwA1 LYS 142 H -0.08 0.23 0.19 -0.55 8.42 8.20 1xdwA1 LYS 142 HA -0.14 0.09 0.75 -0.75 4.32 4.26 1xdwA1 LYS 142 HB2 -0.06 -0.01 -0.05 -0.04 1.87 1.71 1xdwA1 LYS 142 HB3 -0.06 0.01 0.03 -0.04 1.79 1.72 1xdwA1 LYS 142 HG2 -0.08 -0.00 0.00 -0.04 1.46 1.34 1xdwA1 LYS 142 HG3 -0.06 0.05 0.05 -0.04 1.46 1.45 1xdwA1 LYS 142 HD2 -0.04 0.02 0.02 -0.04 1.69 1.65 1xdwA1 LYS 142 HD3 -0.04 -0.01 -0.02 -0.04 1.68 1.57 1xdwA1 LYS 142 HE2 -0.03 -0.03 0.00 -0.04 2.99 2.89 1xdwA1 LYS 142 HE3 -0.02 0.04 0.01 -0.04 2.99 2.98 1xdwA1 GLU 143 H -0.07 0.17 0.14 -0.55 8.60 8.29 1xdwA1 GLU 143 HA -0.04 0.16 0.79 -0.75 4.29 4.45 1xdwA1 GLU 143 HB2 -0.04 -0.01 0.10 -0.04 2.09 2.10 1xdwA1 GLU 143 HB3 -0.02 -0.04 0.02 -0.04 1.99 1.90 1xdwA1 GLU 143 HG2 -0.04 0.06 -0.04 -0.04 2.34 2.28 1xdwA1 GLU 143 HG3 -0.07 0.03 -0.06 -0.04 2.34 2.21 1xdwA1 VAL 144 H -0.01 0.20 0.10 -0.55 8.24 7.99 1xdwA1 VAL 144 HA -0.01 0.08 0.21 -0.75 4.13 3.66 1xdwA1 VAL 144 HB 0.04 0.01 0.07 -0.04 2.12 2.20 1xdwA1 VAL 144 HG13 0.05 0.01 -0.10 -0.04 0.97 0.89 1xdwA1 VAL 144 HG23 0.11 0.00 -0.04 -0.04 0.95 0.98 1xdwA1 ARG 145 H -0.00 0.03 -0.22 -0.55 8.46 7.71 1xdwA1 ARG 145 HA -0.00 0.15 -0.02 -0.75 4.34 3.71 1xdwA1 ARG 145 HB2 -0.01 0.08 0.11 -0.04 1.90 2.04 1xdwA1 ARG 145 HB3 -0.01 0.13 0.14 -0.04 1.80 2.02 1xdwA1 ARG 145 HG2 -0.01 -0.03 -0.00 -0.04 1.67 1.59 1xdwA1 ARG 145 HG3 -0.02 -0.11 -0.15 -0.04 1.67 1.35 1xdwA1 ARG 145 HD2 -0.01 0.04 -0.18 -0.04 3.22 3.03 1xdwA1 ARG 145 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.16 1xdwA1 ASN 146 H -0.02 0.33 -0.44 -0.55 8.53 7.85 1xdwA1 ASN 146 HA -0.01 0.19 0.93 -0.75 4.76 5.12 1xdwA1 ASN 146 HB2 -0.03 0.01 0.10 -0.04 2.88 2.92 1xdwA1 ASN 146 HB3 -0.02 -0.02 0.18 -0.04 2.79 2.89 1xdwA1 ASN 146 HD21 -0.02 -0.01 -0.00 -0.04 7.03 6.95 1xdwA1 ASN 146 HD22 -0.04 -0.05 0.06 -0.04 7.74 7.67 1xdwA1 CYS 147 H -0.02 0.45 -0.20 -0.55 8.50 8.18 1xdwA1 CYS 147 HA -0.03 0.14 0.90 -0.75 4.58 4.84 1xdwA1 CYS 147 HB2 -0.04 0.09 0.08 -0.04 2.97 3.06 1xdwA1 CYS 147 HB3 -0.06 -0.01 -0.03 -0.04 2.97 2.82 1xdwA1 THR 148 H -0.04 0.18 0.26 -0.55 8.28 8.13 1xdwA1 THR 148 HA -0.03 0.40 0.94 -0.75 4.39 4.95 1xdwA1 THR 148 HB -0.03 0.11 0.23 -0.04 4.32 4.59 1xdwA1 THR 148 HG23 -0.03 -0.03 -0.22 -0.04 1.22 0.90 1xdwA1 VAL 149 H -0.07 0.76 0.29 -0.55 8.24 8.67 1xdwA1 VAL 149 HA -0.19 0.17 1.09 -0.75 4.13 4.44 1xdwA1 VAL 149 HB -0.23 0.01 -0.04 -0.04 2.12 1.81 1xdwA1 VAL 149 HG13 -0.85 -0.02 -0.23 -0.04 0.97 -0.17 1xdwA1 VAL 149 HG23 -0.46 0.00 -0.18 -0.04 0.95 0.28 1xdwA1 GLY 150 H -0.10 0.78 0.41 -0.55 8.43 8.98 1xdwA1 GLY 150 HA2 -0.01 0.29 0.92 -0.51 4.01 4.70 1xdwA1 GLY 150 HA3 -0.02 0.01 0.35 -0.51 4.01 3.84 1xdwA1 VAL 151 H 0.05 0.62 0.42 -0.55 8.24 8.78 1xdwA1 VAL 151 HA 0.14 0.23 1.06 -0.75 4.13 4.80 1xdwA1 VAL 151 HB 0.10 -0.03 0.11 -0.04 2.12 2.27 1xdwA1 VAL 151 HG13 0.20 -0.00 -0.17 -0.04 0.97 0.95 1xdwA1 VAL 151 HG23 0.15 0.03 -0.18 -0.04 0.95 0.91 1xdwA1 VAL 152 H 0.13 0.65 0.28 -0.55 8.24 8.74 1xdwA1 VAL 152 HA 0.09 0.09 1.01 -0.75 4.13 4.56 1xdwA1 VAL 152 HB 0.12 -0.05 0.22 -0.04 2.12 2.37 1xdwA1 VAL 152 HG13 0.13 -0.02 -0.07 -0.04 0.97 0.97 1xdwA1 VAL 152 HG23 0.20 0.03 -0.10 -0.04 0.95 1.03 1xdwA1 GLY 153 H 0.08 0.74 0.17 -0.55 8.43 8.87 1xdwA1 GLY 153 HA2 0.07 -0.05 0.42 -0.51 4.01 3.94 1xdwA1 GLY 153 HA3 0.10 0.04 0.56 -0.51 4.01 4.21 1xdwA1 LEU 154 H 0.07 0.15 0.06 -0.55 8.37 8.10 1xdwA1 LEU 154 HA 0.08 0.11 0.57 -0.75 4.35 4.36 1xdwA1 LEU 154 HB2 0.06 -0.01 0.01 -0.04 1.64 1.65 1xdwA1 LEU 154 HB3 0.07 0.06 0.04 -0.04 1.64 1.76 1xdwA1 LEU 154 HG 0.07 -0.03 -0.36 -0.04 1.64 1.29 1xdwA1 LEU 154 HD13 0.03 -0.01 -0.33 -0.04 0.93 0.58 1xdwA1 LEU 154 HD23 0.09 0.02 -0.27 -0.04 0.89 0.69 1xdwA1 GLY 155 H 0.08 0.12 -0.39 -0.55 8.43 7.69 1xdwA1 GLY 155 HA2 0.06 0.20 0.58 -0.51 4.01 4.35 1xdwA1 GLY 155 HA3 0.06 0.03 0.35 -0.51 4.01 3.94 1xdwA1 ARG 156 H 0.02 0.19 0.14 -0.55 8.46 8.26 1xdwA1 ARG 156 HA 0.00 0.15 0.33 -0.75 4.34 4.07 1xdwA1 ARG 156 HB2 -0.03 -0.05 0.15 -0.04 1.90 1.93 1xdwA1 ARG 156 HB3 -0.04 0.04 0.02 -0.04 1.80 1.78 1xdwA1 ARG 156 HG2 -0.01 0.07 0.05 -0.04 1.67 1.74 1xdwA1 ARG 156 HG3 0.01 -0.06 0.12 -0.04 1.67 1.70 1xdwA1 ARG 156 HD2 -0.01 0.05 0.01 -0.04 3.22 3.23 1xdwA1 ARG 156 HD3 -0.01 0.03 0.04 -0.04 3.22 3.24 1xdwA1 ILE 157 H -0.02 0.10 -0.08 -0.55 8.25 7.71 1xdwA1 ILE 157 HA -0.09 0.09 0.51 -0.75 4.18 3.93 1xdwA1 ILE 157 HB 0.01 0.00 0.10 -0.04 1.89 1.97 1xdwA1 ILE 157 HG12 -0.06 0.06 0.16 -0.04 1.49 1.60 1xdwA1 ILE 157 HG13 -0.06 -0.06 0.09 -0.04 1.21 1.14 1xdwA1 ILE 157 HG23 -0.16 0.03 -0.13 -0.04 0.93 0.63 1xdwA1 ILE 157 HD13 0.02 0.02 0.05 -0.04 0.88 0.92 1xdwA1 GLY 158 H -0.03 0.06 -0.19 -0.55 8.43 7.72 1xdwA1 GLY 158 HA2 -0.28 0.02 0.37 -0.51 4.01 3.60 1xdwA1 GLY 158 HA3 0.04 0.30 0.34 -0.51 4.01 4.18 1xdwA1 ARG 159 H 0.02 0.60 -0.31 -0.55 8.46 8.22 1xdwA1 ARG 159 HA 0.17 0.05 0.36 -0.75 4.34 4.17 1xdwA1 ARG 159 HB2 0.04 0.06 0.03 -0.04 1.90 1.99 1xdwA1 ARG 159 HB3 0.14 0.00 -0.08 -0.04 1.80 1.83 1xdwA1 ARG 159 HG2 0.15 -0.06 -0.08 -0.04 1.67 1.63 1xdwA1 ARG 159 HG3 0.08 0.18 -0.19 -0.04 1.67 1.71 1xdwA1 ARG 159 HD2 0.16 0.00 -0.11 -0.04 3.22 3.23 1xdwA1 ARG 159 HD3 0.08 0.01 -0.09 -0.04 3.22 3.18 1xdwA1 VAL 160 H -0.06 0.37 -0.29 -0.55 8.24 7.71 1xdwA1 VAL 160 HA -0.14 0.07 0.38 -0.75 4.13 3.68 1xdwA1 VAL 160 HB -0.10 0.08 0.11 -0.04 2.12 2.17 1xdwA1 VAL 160 HG13 -0.09 -0.04 -0.15 -0.04 0.97 0.65 1xdwA1 VAL 160 HG23 -0.07 0.02 0.02 -0.04 0.95 0.87 1xdwA1 ALA 161 H -0.14 0.56 -0.12 -0.55 8.40 8.15 1xdwA1 ALA 161 HA -0.10 -0.01 0.40 -0.75 4.34 3.87 1xdwA1 ALA 161 HB3 -0.06 0.01 0.03 -0.04 1.41 1.35 1xdwA1 ALA 162 H 0.08 0.62 -0.16 -0.55 8.40 8.39 1xdwA1 ALA 162 HA 0.26 0.01 0.37 -0.75 4.34 4.22 1xdwA1 ALA 162 HB3 0.26 0.04 -0.03 -0.04 1.41 1.64 1xdwA1 GLN 163 H -0.13 0.49 -0.24 -0.55 8.47 8.04 1xdwA1 GLN 163 HA -0.22 0.06 0.35 -0.75 4.36 3.79 1xdwA1 GLN 163 HB2 -0.26 0.06 0.16 -0.04 2.15 2.07 1xdwA1 GLN 163 HB3 -0.25 -0.04 -0.03 -0.04 2.02 1.65 1xdwA1 GLN 163 HG2 -1.07 -0.01 -0.02 -0.04 2.40 1.25 1xdwA1 GLN 163 HG3 -1.79 0.05 -0.01 -0.04 2.39 0.59 1xdwA1 GLN 163 HE21 -0.12 -0.08 -0.18 -0.04 6.97 6.55 1xdwA1 GLN 163 HE22 -0.35 0.02 -0.16 -0.04 7.69 7.16 1xdwA1 ILE 164 H -0.08 0.56 -0.16 -0.55 8.25 8.02 1xdwA1 ILE 164 HA -0.07 0.03 0.41 -0.75 4.18 3.79 1xdwA1 ILE 164 HB -0.22 0.09 0.14 -0.04 1.89 1.86 1xdwA1 ILE 164 HG12 -0.11 -0.03 -0.02 -0.04 1.49 1.29 1xdwA1 ILE 164 HG13 -0.11 0.13 0.03 -0.04 1.21 1.22 1xdwA1 ILE 164 HG23 -0.22 -0.02 -0.15 -0.04 0.93 0.51 1xdwA1 ILE 164 HD13 -0.13 -0.05 -0.17 -0.04 0.88 0.49 1xdwA1 PHE 165 H 0.10 0.62 -0.08 -0.55 8.34 8.42 1xdwA1 PHE 165 HA 0.01 -0.01 0.32 -0.75 4.62 4.18 1xdwA1 PHE 165 HB2 0.06 0.10 0.04 -0.04 3.15 3.30 1xdwA1 PHE 165 HB3 0.04 0.00 -0.15 -0.04 3.06 2.92 1xdwA1 PHE 165 HD2 0.03 0.04 -0.14 -0.04 7.28 7.16 1xdwA1 PHE 165 HE2 0.04 -0.04 -0.12 -0.04 7.38 7.22 1xdwA1 PHE 165 HZ 0.03 -0.01 -0.13 -0.04 7.32 7.17 1xdwA1 HIS 166 H 0.27 0.60 -0.16 -0.55 8.41 8.57 1xdwA1 HIS 166 HA 0.10 0.24 0.57 -0.75 4.63 4.79 1xdwA1 HIS 166 HB2 0.15 0.13 0.23 -0.04 3.26 3.73 1xdwA1 HIS 166 HB3 0.09 -0.01 0.21 -0.04 3.20 3.44 1xdwA1 HIS 166 HD2 0.07 -0.08 -0.09 -0.04 6.97 6.83 1xdwA1 HIS 166 HE1 0.05 -0.07 0.03 -0.04 7.75 7.71 1xdwA1 GLY 167 H 0.08 0.59 -0.16 -0.55 8.43 8.39 1xdwA1 GLY 167 HA2 -0.06 0.02 0.42 -0.51 4.01 3.88 1xdwA1 GLY 167 HA3 -0.01 -0.02 0.37 -0.51 4.01 3.84 1xdwA1 MET 168 H 0.02 0.31 -0.43 -0.55 8.47 7.83 1xdwA1 MET 168 HA -0.02 0.04 0.51 -0.75 4.52 4.29 1xdwA1 MET 168 HB2 0.08 0.11 0.04 -0.04 2.15 2.34 1xdwA1 MET 168 HB3 0.02 -0.11 0.08 -0.04 2.03 1.98 1xdwA1 MET 168 HG2 -0.03 -0.05 -0.03 -0.04 2.63 2.47 1xdwA1 MET 168 HG3 -0.03 0.37 0.04 -0.04 2.56 2.90 1xdwA1 MET 168 HE3 -0.00 -0.01 -0.03 -0.04 2.10 2.02 1xdwA1 GLY 169 H -0.07 0.43 -0.45 -0.55 8.43 7.79 1xdwA1 GLY 169 HA2 -0.10 0.04 0.29 -0.51 4.01 3.72 1xdwA1 GLY 169 HA3 -0.03 0.03 0.76 -0.51 4.01 4.25 1xdwA1 ALA 170 H 0.05 0.33 -0.01 -0.55 8.40 8.22 1xdwA1 ALA 170 HA 0.02 0.22 0.57 -0.75 4.34 4.39 1xdwA1 ALA 170 HB3 0.06 -0.06 -0.19 -0.04 1.41 1.18 1xdwA1 THR 171 H 0.02 0.59 0.31 -0.55 8.28 8.65 1xdwA1 THR 171 HA 0.10 0.10 0.79 -0.75 4.39 4.63 1xdwA1 THR 171 HB 0.01 0.01 0.24 -0.04 4.32 4.54 1xdwA1 THR 171 HG23 0.02 -0.03 -0.13 -0.04 1.22 1.05 1xdwA1 VAL 172 H 0.12 0.25 0.17 -0.55 8.24 8.23 1xdwA1 VAL 172 HA 0.02 0.27 1.05 -0.75 4.13 4.71 1xdwA1 VAL 172 HB 0.13 0.25 0.27 -0.04 2.12 2.72 1xdwA1 VAL 172 HG13 0.10 -0.06 -0.08 -0.04 0.97 0.89 1xdwA1 VAL 172 HG23 0.18 0.04 -0.18 -0.04 0.95 0.95 1xdwA1 ILE 173 H 0.00 0.76 0.46 -0.55 8.25 8.93 1xdwA1 ILE 173 HA 0.00 0.17 0.90 -0.75 4.18 4.50 1xdwA1 ILE 173 HB -0.01 -0.04 0.10 -0.04 1.89 1.89 1xdwA1 ILE 173 HG12 -0.01 0.12 -0.07 -0.04 1.49 1.49 1xdwA1 ILE 173 HG13 -0.01 -0.14 -0.15 -0.04 1.21 0.86 1xdwA1 ILE 173 HG23 -0.00 -0.00 -0.16 -0.04 0.93 0.72 1xdwA1 ILE 173 HD13 -0.02 -0.00 -0.21 -0.04 0.88 0.61 1xdwA1 GLY 174 H 0.01 0.58 0.35 -0.55 8.43 8.82 1xdwA1 GLY 174 HA2 0.04 0.09 0.79 -0.51 4.01 4.42 1xdwA1 GLY 174 HA3 0.04 0.01 0.28 -0.51 4.01 3.83 1xdwA1 GLU 175 H 0.05 0.59 0.42 -0.55 8.60 9.12 1xdwA1 GLU 175 HA 0.02 0.31 0.92 -0.75 4.29 4.78 1xdwA1 GLU 175 HB2 0.02 0.09 -0.25 -0.04 2.09 1.90 1xdwA1 GLU 175 HB3 0.05 -0.07 0.12 -0.04 1.99 2.05 1xdwA1 GLU 175 HG2 0.01 0.12 0.07 -0.04 2.34 2.50 1xdwA1 GLU 175 HG3 0.02 -0.14 -0.00 -0.04 2.34 2.18 1xdwA1 ASP 176 H 0.01 0.47 0.22 -0.55 8.40 8.57 1xdwA1 ASP 176 HA 0.01 -0.04 0.45 -0.75 4.63 4.30 1xdwA1 ASP 176 HB2 0.05 -0.00 -0.13 -0.04 2.71 2.59 1xdwA1 ASP 176 HB3 0.05 0.38 0.02 -0.04 2.70 3.10 1xdwA1 VAL 177 H -0.11 0.08 0.13 -0.55 8.24 7.79 1xdwA1 VAL 177 HA -0.14 0.10 0.48 -0.75 4.13 3.82 1xdwA1 VAL 177 HB -0.22 -0.03 0.14 -0.04 2.12 1.97 1xdwA1 VAL 177 HG13 -0.85 0.00 0.02 -0.04 0.97 0.10 1xdwA1 VAL 177 HG23 -0.32 0.02 0.04 -0.04 0.95 0.65 1xdwA1 PHE 178 H -0.07 -0.05 -0.20 -0.55 8.34 7.48 1xdwA1 PHE 178 HA 0.01 0.19 0.77 -0.75 4.62 4.84 1xdwA1 PHE 178 HB2 0.02 -0.06 -0.07 -0.04 3.15 3.00 1xdwA1 PHE 178 HB3 0.01 0.13 -0.01 -0.04 3.06 3.15 1xdwA1 PHE 178 HD2 0.01 0.02 -0.04 -0.04 7.28 7.24 1xdwA1 PHE 178 HE2 0.01 0.02 -0.03 -0.04 7.38 7.34 1xdwA1 PHE 178 HZ 0.01 0.02 -0.03 -0.04 7.32 7.28 1xdwA1 GLU 179 H 0.17 0.14 0.10 -0.55 8.60 8.46 1xdwA1 GLU 179 HA 0.06 0.08 0.59 -0.75 4.29 4.26 1xdwA1 GLU 179 HB2 0.05 0.04 0.10 -0.04 2.09 2.24 1xdwA1 GLU 179 HB3 0.05 -0.01 0.13 -0.04 1.99 2.11 1xdwA1 GLU 179 HG2 0.02 -0.03 -0.37 -0.04 2.34 1.92 1xdwA1 GLU 179 HG3 0.02 0.03 -0.03 -0.04 2.34 2.32 1xdwA1 ILE 180 H 0.04 0.19 0.13 -0.55 8.25 8.06 1xdwA1 ILE 180 HA 0.04 0.12 0.77 -0.75 4.18 4.36 1xdwA1 ILE 180 HB 0.02 -0.04 0.09 -0.04 1.89 1.91 1xdwA1 ILE 180 HG12 0.07 0.18 -0.09 -0.04 1.49 1.61 1xdwA1 ILE 180 HG13 0.06 -0.09 -0.05 -0.04 1.21 1.09 1xdwA1 ILE 180 HG23 0.04 0.04 -0.06 -0.04 0.93 0.92 1xdwA1 ILE 180 HD13 0.11 0.01 -0.22 -0.04 0.88 0.74 1xdwA1 LYS 181 H 0.01 0.18 0.11 -0.55 8.42 8.17 1xdwA1 LYS 181 HA -0.02 0.10 0.62 -0.75 4.32 4.27 1xdwA1 LYS 181 HB2 -0.00 0.04 0.06 -0.04 1.87 1.92 1xdwA1 LYS 181 HB3 -0.01 0.01 0.03 -0.04 1.79 1.78 1xdwA1 LYS 181 HG2 -0.01 0.01 -0.02 -0.04 1.46 1.40 1xdwA1 LYS 181 HG3 0.00 -0.04 -0.25 -0.04 1.46 1.13 1xdwA1 LYS 181 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 1xdwA1 LYS 181 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 1xdwA1 LYS 181 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 1xdwA1 LYS 181 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.89 1xdwA1 GLY 182 H -0.03 0.13 0.17 -0.55 8.43 8.15 1xdwA1 GLY 182 HA2 -0.03 0.02 0.34 -0.51 4.01 3.84 1xdwA1 GLY 182 HA3 -0.00 0.14 0.46 -0.51 4.01 4.10 1xdwA1 ILE 183 H -0.13 0.10 -0.10 -0.55 8.25 7.58 1xdwA1 ILE 183 HA -0.56 0.28 0.92 -0.75 4.18 4.06 1xdwA1 ILE 183 HB -0.58 -0.01 -0.01 -0.04 1.89 1.26 1xdwA1 ILE 183 HG12 -0.12 0.01 -0.08 -0.04 1.49 1.25 1xdwA1 ILE 183 HG13 -0.21 0.19 -0.29 -0.04 1.21 0.85 1xdwA1 ILE 183 HG23 -0.01 0.03 -0.28 -0.04 0.93 0.62 1xdwA1 ILE 183 HD13 -0.07 -0.03 -0.16 -0.04 0.88 0.58 1xdwA1 GLU 184 H -0.17 -0.05 0.03 -0.55 8.60 7.87 1xdwA1 GLU 184 HA -0.17 0.28 0.40 -0.75 4.29 4.05 1xdwA1 GLU 184 HB2 -0.07 0.10 -0.01 -0.04 2.09 2.06 1xdwA1 GLU 184 HB3 -0.08 0.02 0.15 -0.04 1.99 2.04 1xdwA1 GLU 184 HG2 -0.07 -0.12 0.11 -0.04 2.34 2.22 1xdwA1 GLU 184 HG3 -0.09 -0.07 -0.01 -0.04 2.34 2.13 1xdwA1 ASP 185 H -0.15 0.04 -0.35 -0.55 8.40 7.39 1xdwA1 ASP 185 HA -0.07 0.10 0.48 -0.75 4.63 4.39 1xdwA1 ASP 185 HB2 0.06 -0.01 -0.06 -0.04 2.71 2.65 1xdwA1 ASP 185 HB3 0.04 0.06 0.01 -0.04 2.70 2.76 1xdwA1 TYR 186 H -0.48 0.44 -0.20 -0.55 8.29 7.50 1xdwA1 TYR 186 HA -1.02 0.21 0.80 -0.75 4.56 3.80 1xdwA1 TYR 186 HB2 -0.19 0.01 0.02 -0.04 3.06 2.87 1xdwA1 TYR 186 HB3 -0.28 0.02 -0.22 -0.04 2.98 2.47 1xdwA1 TYR 186 HD2 -0.04 -0.04 -0.30 -0.04 7.15 6.72 1xdwA1 TYR 186 HE2 -0.01 -0.02 -0.02 -0.04 6.85 6.75 1xdwA1 CYS 187 H -0.37 0.34 0.11 -0.55 8.50 8.03 1xdwA1 CYS 187 HA -0.02 0.31 0.73 -0.75 4.58 4.85 1xdwA1 CYS 187 HB2 0.07 0.03 -0.39 -0.04 2.97 2.63 1xdwA1 CYS 187 HB3 -0.23 -0.10 -0.16 -0.04 2.97 2.45 1xdwA1 THR 188 H -0.03 0.61 0.27 -0.55 8.28 8.59 1xdwA1 THR 188 HA -0.06 0.08 0.91 -0.75 4.39 4.56 1xdwA1 THR 188 HB -0.02 -0.00 0.17 -0.04 4.32 4.43 1xdwA1 THR 188 HG23 -0.02 0.01 -0.06 -0.04 1.22 1.11 1xdwA1 GLN 189 H -0.04 0.13 0.11 -0.55 8.47 8.13 1xdwA1 GLN 189 HA -0.01 0.23 0.74 -0.75 4.36 4.57 1xdwA1 GLN 189 HB2 -0.01 -0.02 0.06 -0.04 2.15 2.13 1xdwA1 GLN 189 HB3 -0.01 -0.04 0.17 -0.04 2.02 2.10 1xdwA1 GLN 189 HG2 0.01 0.01 -0.15 -0.04 2.40 2.22 1xdwA1 GLN 189 HG3 0.01 0.10 0.10 -0.04 2.39 2.56 1xdwA1 GLN 189 HE21 0.05 0.50 0.08 -0.04 6.97 7.56 1xdwA1 GLN 189 HE22 0.02 -0.08 0.03 -0.04 7.69 7.63 1xdwA1 VAL 190 H 0.00 0.75 0.43 -0.55 8.24 8.87 1xdwA1 VAL 190 HA -0.01 0.17 0.85 -0.75 4.13 4.39 1xdwA1 VAL 190 HB -0.01 -0.15 0.13 -0.04 2.12 2.05 1xdwA1 VAL 190 HG13 -0.01 0.03 -0.27 -0.04 0.97 0.68 1xdwA1 VAL 190 HG23 -0.01 0.04 -0.17 -0.04 0.95 0.76 1xdwA1 SER 191 H -0.01 0.14 0.14 -0.55 8.46 8.18 1xdwA1 SER 191 HA -0.00 0.16 0.62 -0.75 4.49 4.51 1xdwA1 SER 191 HB2 -0.01 -0.01 0.15 -0.04 3.95 4.04 1xdwA1 SER 191 HB3 -0.01 0.13 0.14 -0.04 3.93 4.15 1xdwA1 LEU 192 H -0.00 0.20 0.17 -0.55 8.37 8.18 1xdwA1 LEU 192 HA -0.02 0.08 0.48 -0.75 4.35 4.14 1xdwA1 LEU 192 HB2 0.02 0.00 0.13 -0.04 1.64 1.75 1xdwA1 LEU 192 HB3 -0.01 0.02 0.08 -0.04 1.64 1.70 1xdwA1 LEU 192 HG -0.09 0.06 -0.12 -0.04 1.64 1.45 1xdwA1 LEU 192 HD13 0.09 -0.01 0.01 -0.04 0.93 0.98 1xdwA1 LEU 192 HD23 0.15 0.01 -0.01 -0.04 0.89 1.00 1xdwA1 ASP 193 H -0.03 0.08 -0.14 -0.55 8.40 7.76 1xdwA1 ASP 193 HA -0.08 0.15 0.34 -0.75 4.63 4.28 1xdwA1 ASP 193 HB2 -0.03 -0.06 0.04 -0.04 2.71 2.62 1xdwA1 ASP 193 HB3 -0.04 0.12 -0.03 -0.04 2.70 2.71 1xdwA1 GLU 194 H -0.03 0.04 -0.42 -0.55 8.60 7.64 1xdwA1 GLU 194 HA -0.03 0.15 0.51 -0.75 4.29 4.17 1xdwA1 GLU 194 HB2 -0.02 -0.05 0.06 -0.04 2.09 2.04 1xdwA1 GLU 194 HB3 -0.02 0.02 0.06 -0.04 1.99 2.00 1xdwA1 GLU 194 HG2 -0.02 0.04 -0.15 -0.04 2.34 2.16 1xdwA1 GLU 194 HG3 -0.02 0.05 0.04 -0.04 2.34 2.36 1xdwA1 VAL 195 H -0.04 0.34 -0.20 -0.55 8.24 7.78 1xdwA1 VAL 195 HA -0.04 0.05 0.27 -0.75 4.13 3.66 1xdwA1 VAL 195 HB -0.05 0.08 0.12 -0.04 2.12 2.22 1xdwA1 VAL 195 HG13 -0.02 -0.01 -0.20 -0.04 0.97 0.70 1xdwA1 VAL 195 HG23 -0.00 0.02 -0.21 -0.04 0.95 0.71 1xdwA1 LEU 196 H -0.13 0.45 -0.25 -0.55 8.37 7.89 1xdwA1 LEU 196 HA -0.20 -0.01 0.16 -0.75 4.35 3.55 1xdwA1 LEU 196 HB2 -0.17 0.03 0.06 -0.04 1.64 1.52 1xdwA1 LEU 196 HB3 -0.23 0.10 -0.25 -0.04 1.64 1.21 1xdwA1 LEU 196 HG -0.35 0.07 -0.00 -0.04 1.64 1.31 1xdwA1 LEU 196 HD13 -0.33 -0.04 -0.09 -0.04 0.93 0.43 1xdwA1 LEU 196 HD23 -1.28 0.02 -0.12 -0.04 0.89 -0.52 1xdwA1 GLU 197 H -0.08 0.29 -0.25 -0.55 8.60 8.02 1xdwA1 GLU 197 HA -0.05 0.19 0.39 -0.75 4.29 4.06 1xdwA1 GLU 197 HB2 -0.04 -0.04 0.11 -0.04 2.09 2.08 1xdwA1 GLU 197 HB3 -0.04 -0.03 0.15 -0.04 1.99 2.03 1xdwA1 GLU 197 HG2 -0.03 0.04 -0.34 -0.04 2.34 1.98 1xdwA1 GLU 197 HG3 -0.03 -0.00 0.02 -0.04 2.34 2.29 1xdwA1 LYS 198 H -0.05 0.31 -0.31 -0.55 8.42 7.82 1xdwA1 LYS 198 HA -0.03 0.18 0.63 -0.75 4.32 4.35 1xdwA1 LYS 198 HB2 -0.03 0.04 0.02 -0.04 1.87 1.86 1xdwA1 LYS 198 HB3 -0.02 -0.06 0.03 -0.04 1.79 1.70 1xdwA1 LYS 198 HG2 -0.02 0.02 -0.08 -0.04 1.46 1.34 1xdwA1 LYS 198 HG3 -0.03 -0.04 -0.12 -0.04 1.46 1.24 1xdwA1 LYS 198 HD2 -0.02 -0.06 -0.05 -0.04 1.69 1.53 1xdwA1 LYS 198 HD3 -0.02 -0.00 -0.04 -0.04 1.68 1.58 1xdwA1 LYS 198 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.93 1xdwA1 LYS 198 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1xdwA1 SER 199 H -0.05 0.34 -0.14 -0.55 8.46 8.07 1xdwA1 SER 199 HA -0.04 0.03 0.21 -0.75 4.49 3.93 1xdwA1 SER 199 HB2 -0.04 0.04 0.03 -0.04 3.95 3.93 1xdwA1 SER 199 HB3 -0.05 0.08 -0.05 -0.04 3.93 3.87 1xdwA1 ASP 200 H -0.05 0.61 0.46 -0.55 8.40 8.87 1xdwA1 ASP 200 HA -0.02 0.16 0.85 -0.75 4.63 4.86 1xdwA1 ASP 200 HB2 -0.06 0.00 0.21 -0.04 2.71 2.82 1xdwA1 ASP 200 HB3 -0.04 -0.01 0.13 -0.04 2.70 2.75 1xdwA1 ILE 201 H -0.09 0.31 0.34 -0.55 8.25 8.26 1xdwA1 ILE 201 HA -0.04 0.28 0.96 -0.75 4.18 4.62 1xdwA1 ILE 201 HB -0.25 -0.07 0.13 -0.04 1.89 1.67 1xdwA1 ILE 201 HG12 -0.05 0.07 -0.00 -0.04 1.49 1.47 1xdwA1 ILE 201 HG13 -0.08 -0.02 -0.39 -0.04 1.21 0.68 1xdwA1 ILE 201 HG23 -0.13 -0.03 -0.22 -0.04 0.93 0.52 1xdwA1 ILE 201 HD13 -0.07 -0.02 -0.10 -0.04 0.88 0.65 1xdwA1 ILE 202 H 0.02 0.83 0.37 -0.55 8.25 8.92 1xdwA1 ILE 202 HA 0.00 0.24 1.05 -0.75 4.18 4.73 1xdwA1 ILE 202 HB 0.13 0.00 0.09 -0.04 1.89 2.07 1xdwA1 ILE 202 HG12 0.01 -0.04 -0.02 -0.04 1.49 1.40 1xdwA1 ILE 202 HG13 0.00 0.03 -0.44 -0.04 1.21 0.76 1xdwA1 ILE 202 HG23 0.19 -0.05 -0.20 -0.04 0.93 0.83 1xdwA1 ILE 202 HD13 -0.04 0.02 -0.18 -0.04 0.88 0.64 1xdwA1 THR 203 H 0.06 0.73 0.37 -0.55 8.28 8.89 1xdwA1 THR 203 HA 0.03 0.24 1.03 -0.75 4.39 4.94 1xdwA1 THR 203 HB 0.19 0.06 -0.08 -0.04 4.32 4.45 1xdwA1 THR 203 HG23 0.35 0.02 -0.04 -0.04 1.22 1.51 1xdwA1 ILE 204 H -0.15 0.43 0.32 -0.55 8.25 8.30 1xdwA1 ILE 204 HA -0.02 0.13 0.87 -0.75 4.18 4.42 1xdwA1 ILE 204 HB -0.11 -0.15 0.33 -0.04 1.89 1.92 1xdwA1 ILE 204 HG12 -0.01 0.22 0.05 -0.04 1.49 1.71 1xdwA1 ILE 204 HG13 -0.06 -0.06 -0.00 -0.04 1.21 1.04 1xdwA1 ILE 204 HG23 -0.04 -0.02 0.03 -0.04 0.93 0.87 1xdwA1 ILE 204 HD13 0.04 0.02 -0.14 -0.04 0.88 0.76 1xdwA1 HIS 205 H 0.07 0.80 0.37 -0.55 8.41 9.10 1xdwA1 HIS 205 HA 0.05 0.10 0.51 -0.75 4.63 4.54 1xdwA1 HIS 205 HB2 0.06 0.28 0.11 -0.04 3.26 3.68 1xdwA1 HIS 205 HB3 0.05 -0.22 0.17 -0.04 3.20 3.16 1xdwA1 HIS 205 HD2 0.09 0.11 -0.33 -0.04 6.97 6.80 1xdwA1 HIS 205 HE1 0.05 -0.01 -0.18 -0.04 7.75 7.57 1xdwA1 ALA 206 H 0.05 0.07 0.15 -0.55 8.40 8.11 1xdwA1 ALA 206 HA 0.08 0.05 0.54 -0.75 4.34 4.25 1xdwA1 ALA 206 HB3 0.05 0.01 0.05 -0.04 1.41 1.48 1xdwA1 PRO 207 HA 0.09 0.06 0.60 -0.51 4.44 4.69 1xdwA1 PRO 207 HB2 0.04 0.09 -0.11 -0.04 2.28 2.26 1xdwA1 PRO 207 HB3 0.07 0.05 0.10 -0.04 2.02 2.20 1xdwA1 PRO 207 HG2 0.01 0.03 0.02 -0.04 2.03 2.05 1xdwA1 PRO 207 HG3 0.05 0.07 0.06 -0.04 2.03 2.17 1xdwA1 PRO 207 HD2 0.04 0.04 0.25 -0.04 3.68 3.96 1xdwA1 PRO 207 HD3 0.06 0.12 0.21 -0.04 3.65 4.00 1xdwA1 TYR 208 H 0.17 0.12 0.10 -0.55 8.29 8.13 1xdwA1 TYR 208 HA 0.00 0.16 0.65 -0.75 4.56 4.63 1xdwA1 TYR 208 HB2 0.01 -0.08 -0.03 -0.04 3.06 2.92 1xdwA1 TYR 208 HB3 0.02 -0.01 0.10 -0.04 2.98 3.05 1xdwA1 TYR 208 HD2 0.00 0.03 -0.18 -0.04 7.15 6.97 1xdwA1 TYR 208 HE2 -0.00 0.07 -0.26 -0.04 6.85 6.62 1xdwA1 ILE 209 H -0.24 0.32 0.02 -0.55 8.25 7.79 1xdwA1 ILE 209 HA -0.28 0.16 0.85 -0.75 4.18 4.16 1xdwA1 ILE 209 HB -0.14 0.04 0.17 -0.04 1.89 1.93 1xdwA1 ILE 209 HG12 -0.07 0.06 -0.08 -0.04 1.49 1.35 1xdwA1 ILE 209 HG13 -0.07 -0.05 -0.49 -0.04 1.21 0.56 1xdwA1 ILE 209 HG23 -0.10 -0.04 -0.06 -0.04 0.93 0.68 1xdwA1 ILE 209 HD13 -0.06 0.02 -0.03 -0.04 0.88 0.77 1xdwA1 LYS 210 H -0.41 0.24 0.04 -0.55 8.42 7.74 1xdwA1 LYS 210 HA -0.53 0.03 0.14 -0.75 4.32 3.21 1xdwA1 LYS 210 HB2 -0.15 -0.01 0.14 -0.04 1.87 1.81 1xdwA1 LYS 210 HB3 -0.06 0.10 -0.05 -0.04 1.79 1.74 1xdwA1 LYS 210 HG2 0.08 0.02 0.02 -0.04 1.46 1.53 1xdwA1 LYS 210 HG3 0.06 -0.04 0.02 -0.04 1.46 1.46 1xdwA1 LYS 210 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 1xdwA1 LYS 210 HD3 0.00 0.05 -0.01 -0.04 1.68 1.68 1xdwA1 LYS 210 HE2 0.03 0.04 0.00 -0.04 2.99 3.02 1xdwA1 LYS 210 HE3 0.05 0.02 -0.00 -0.04 2.99 3.01 1xdwA1 GLU 211 H -0.14 0.02 -0.34 -0.55 8.60 7.60 1xdwA1 GLU 211 HA -0.04 0.14 0.39 -0.75 4.29 4.02 1xdwA1 GLU 211 HB2 -0.04 0.06 -0.13 -0.04 2.09 1.95 1xdwA1 GLU 211 HB3 -0.03 0.05 0.05 -0.04 1.99 2.02 1xdwA1 GLU 211 HG2 -0.04 0.02 -0.01 -0.04 2.34 2.26 1xdwA1 GLU 211 HG3 -0.08 -0.15 -0.01 -0.04 2.34 2.07 1xdwA1 ASN 212 H -0.11 0.16 -0.10 -0.55 8.53 7.93 1xdwA1 ASN 212 HA -0.03 0.12 0.77 -0.75 4.76 4.87 1xdwA1 ASN 212 HB2 -0.07 0.09 0.12 -0.04 2.88 2.98 1xdwA1 ASN 212 HB3 -0.02 0.01 0.02 -0.04 2.79 2.75 1xdwA1 ASN 212 HD21 -0.06 -0.02 0.00 -0.04 7.03 6.92 1xdwA1 ASN 212 HD22 -0.05 -0.01 0.02 -0.04 7.74 7.66 1xdwA1 GLY 213 H -0.06 0.13 -0.26 -0.55 8.43 7.69 1xdwA1 GLY 213 HA2 0.14 -0.03 0.23 -0.51 4.01 3.85 1xdwA1 GLY 213 HA3 0.05 0.12 0.62 -0.51 4.01 4.29 1xdwA1 ALA 214 H 0.06 0.04 0.05 -0.55 8.40 8.01 1xdwA1 ALA 214 HA 0.06 0.06 0.32 -0.75 4.34 4.03 1xdwA1 ALA 214 HB3 -0.02 -0.01 -0.19 -0.04 1.41 1.14 1xdwA1 VAL 215 H -0.03 0.15 0.29 -0.55 8.24 8.11 1xdwA1 VAL 215 HA -0.01 0.19 0.84 -0.75 4.13 4.40 1xdwA1 VAL 215 HB -0.09 -0.04 0.19 -0.04 2.12 2.13 1xdwA1 VAL 215 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.81 1xdwA1 VAL 215 HG23 0.03 0.01 0.00 -0.04 0.95 0.95 1xdwA1 VAL 216 H -0.26 0.56 0.22 -0.55 8.24 8.21 1xdwA1 VAL 216 HA -1.06 0.13 0.72 -0.75 4.13 3.16 1xdwA1 VAL 216 HB -0.26 -0.12 0.24 -0.04 2.12 1.94 1xdwA1 VAL 216 HG13 -0.22 0.02 -0.12 -0.04 0.97 0.61 1xdwA1 VAL 216 HG23 -0.72 0.01 -0.07 -0.04 0.95 0.14 1xdwA1 THR 217 H -0.01 0.27 0.12 -0.55 8.28 8.10 1xdwA1 THR 217 HA -0.02 0.14 0.73 -0.75 4.39 4.48 1xdwA1 THR 217 HB 0.03 -0.08 0.13 -0.04 4.32 4.36 1xdwA1 THR 217 HG23 0.01 0.06 -0.23 -0.04 1.22 1.01 1xdwA1 ARG 218 H 0.01 0.19 0.15 -0.55 8.46 8.26 1xdwA1 ARG 218 HA 0.03 0.14 0.40 -0.75 4.34 4.16 1xdwA1 ARG 218 HB2 0.01 -0.02 0.14 -0.04 1.90 2.00 1xdwA1 ARG 218 HB3 0.02 0.12 0.02 -0.04 1.80 1.91 1xdwA1 ARG 218 HG2 0.00 0.06 0.06 -0.04 1.67 1.75 1xdwA1 ARG 218 HG3 -0.00 -0.10 0.09 -0.04 1.67 1.61 1xdwA1 ARG 218 HD2 -0.00 0.01 0.02 -0.04 3.22 3.20 1xdwA1 ARG 218 HD3 0.00 0.08 0.00 -0.04 3.22 3.27 1xdwA1 ASP 219 H 0.05 0.03 -0.18 -0.55 8.40 7.76 1xdwA1 ASP 219 HA 0.04 0.18 0.26 -0.75 4.63 4.35 1xdwA1 ASP 219 HB2 0.05 -0.05 0.03 -0.04 2.71 2.70 1xdwA1 ASP 219 HB3 0.04 0.09 -0.05 -0.04 2.70 2.74 1xdwA1 PHE 220 H 0.21 -0.06 -0.30 -0.55 8.34 7.63 1xdwA1 PHE 220 HA 0.00 0.08 0.44 -0.75 4.62 4.39 1xdwA1 PHE 220 HB2 0.00 0.07 0.22 -0.04 3.15 3.40 1xdwA1 PHE 220 HB3 -0.00 0.06 0.21 -0.04 3.06 3.29 1xdwA1 PHE 220 HD2 0.01 0.07 -0.18 -0.04 7.28 7.14 1xdwA1 PHE 220 HE2 0.01 -0.01 -0.13 -0.04 7.38 7.22 1xdwA1 PHE 220 HZ 0.02 -0.03 -0.13 -0.04 7.32 7.14 1xdwA1 LEU 221 H 0.23 0.44 -0.14 -0.55 8.37 8.36 1xdwA1 LEU 221 HA 0.18 0.05 0.27 -0.75 4.35 4.09 1xdwA1 LEU 221 HB2 0.07 0.06 0.06 -0.04 1.64 1.78 1xdwA1 LEU 221 HB3 0.06 0.04 -0.07 -0.04 1.64 1.63 1xdwA1 LEU 221 HG 0.18 -0.06 -0.08 -0.04 1.64 1.63 1xdwA1 LEU 221 HD13 -0.01 -0.02 -0.35 -0.04 0.93 0.51 1xdwA1 LEU 221 HD23 0.11 0.00 -0.12 -0.04 0.89 0.85 1xdwA1 LYS 222 H 0.05 0.34 -0.24 -0.55 8.42 8.01 1xdwA1 LYS 222 HA 0.01 0.04 0.30 -0.75 4.32 3.92 1xdwA1 LYS 222 HB2 0.02 0.02 0.08 -0.04 1.87 1.95 1xdwA1 LYS 222 HB3 0.01 0.04 -0.00 -0.04 1.79 1.79 1xdwA1 LYS 222 HG2 0.00 0.05 -0.06 -0.04 1.46 1.42 1xdwA1 LYS 222 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 1xdwA1 LYS 222 HD2 0.01 -0.05 -0.04 -0.04 1.69 1.57 1xdwA1 LYS 222 HD3 0.01 -0.05 -0.05 -0.04 1.68 1.55 1xdwA1 LYS 222 HE2 -0.00 0.04 -0.04 -0.04 2.99 2.94 1xdwA1 LYS 222 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1xdwA1 LYS 223 H -0.03 0.25 -0.41 -0.55 8.42 7.68 1xdwA1 LYS 223 HA -0.04 0.09 0.64 -0.75 4.32 4.25 1xdwA1 LYS 223 HB2 -0.14 0.07 0.05 -0.04 1.87 1.81 1xdwA1 LYS 223 HB3 -0.09 -0.07 0.04 -0.04 1.79 1.63 1xdwA1 LYS 223 HG2 -0.04 -0.04 0.01 -0.04 1.46 1.35 1xdwA1 LYS 223 HG3 -0.03 0.04 0.01 -0.04 1.46 1.44 1xdwA1 LYS 223 HD2 -0.05 0.04 -0.02 -0.04 1.69 1.61 1xdwA1 LYS 223 HD3 -0.08 -0.08 -0.01 -0.04 1.68 1.47 1xdwA1 LYS 223 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1xdwA1 LYS 223 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1xdwA1 MET 224 H -0.04 0.29 -0.43 -0.55 8.47 7.74 1xdwA1 MET 224 HA -0.08 0.25 0.54 -0.75 4.52 4.49 1xdwA1 MET 224 HB2 0.01 0.12 0.02 -0.04 2.15 2.26 1xdwA1 MET 224 HB3 0.00 0.07 0.02 -0.04 2.03 2.07 1xdwA1 MET 224 HG2 -0.11 -0.00 -0.03 -0.04 2.63 2.44 1xdwA1 MET 224 HG3 -0.11 0.05 -0.07 -0.04 2.56 2.39 1xdwA1 MET 224 HE3 0.08 0.04 -0.22 -0.04 2.10 1.95 1xdwA1 LYS 225 H -0.02 0.19 0.18 -0.55 8.42 8.20 1xdwA1 LYS 225 HA -0.01 0.01 0.59 -0.75 4.32 4.17 1xdwA1 LYS 225 HB2 -0.01 0.05 0.15 -0.04 1.87 2.03 1xdwA1 LYS 225 HB3 -0.00 0.05 -0.02 -0.04 1.79 1.77 1xdwA1 LYS 225 HG2 -0.01 -0.09 0.07 -0.04 1.46 1.38 1xdwA1 LYS 225 HG3 -0.02 0.15 0.03 -0.04 1.46 1.58 1xdwA1 LYS 225 HD2 -0.02 0.03 -0.10 -0.04 1.69 1.56 1xdwA1 LYS 225 HD3 -0.02 0.12 -0.32 -0.04 1.68 1.41 1xdwA1 LYS 225 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1xdwA1 LYS 225 HE3 -0.01 -0.05 0.01 -0.04 2.99 2.90 1xdwA1 ASP 226 H 0.01 0.05 0.21 -0.55 8.40 8.12 1xdwA1 ASP 226 HA 0.02 0.16 0.57 -0.75 4.63 4.63 1xdwA1 ASP 226 HB2 0.01 -0.08 0.19 -0.04 2.71 2.79 1xdwA1 ASP 226 HB3 0.02 0.06 -0.00 -0.04 2.70 2.74 1xdwA1 GLY 227 H 0.04 0.51 0.17 -0.55 8.43 8.61 1xdwA1 GLY 227 HA2 0.08 -0.00 0.27 -0.51 4.01 3.85 1xdwA1 GLY 227 HA3 0.06 0.05 0.60 -0.51 4.01 4.21 1xdwA1 ALA 228 H 0.03 0.64 -0.25 -0.55 8.40 8.27 1xdwA1 ALA 228 HA 0.01 0.12 0.67 -0.75 4.34 4.39 1xdwA1 ALA 228 HB3 0.01 -0.02 0.08 -0.04 1.41 1.44 1xdwA1 ILE 229 H 0.01 0.66 0.44 -0.55 8.25 8.81 1xdwA1 ILE 229 HA 0.06 0.23 1.01 -0.75 4.18 4.73 1xdwA1 ILE 229 HB -0.01 -0.03 0.24 -0.04 1.89 2.05 1xdwA1 ILE 229 HG12 -0.01 -0.02 -0.07 -0.04 1.49 1.35 1xdwA1 ILE 229 HG13 -0.00 0.13 -0.13 -0.04 1.21 1.16 1xdwA1 ILE 229 HG23 0.01 -0.03 -0.17 -0.04 0.93 0.71 1xdwA1 ILE 229 HD13 -0.09 0.01 -0.10 -0.04 0.88 0.66 1xdwA1 LEU 230 H 0.12 0.59 0.39 -0.55 8.37 8.92 1xdwA1 LEU 230 HA 0.10 0.27 1.08 -0.75 4.35 5.05 1xdwA1 LEU 230 HB2 0.17 0.07 -0.11 -0.04 1.64 1.74 1xdwA1 LEU 230 HB3 0.27 0.03 0.11 -0.04 1.64 2.01 1xdwA1 LEU 230 HG 0.29 -0.07 -0.28 -0.04 1.64 1.54 1xdwA1 LEU 230 HD13 0.18 0.02 -0.05 -0.04 0.93 1.04 1xdwA1 LEU 230 HD23 0.11 -0.02 -0.10 -0.04 0.89 0.83 1xdwA1 VAL 231 H 0.05 0.62 0.43 -0.55 8.24 8.79 1xdwA1 VAL 231 HA -0.18 0.30 1.20 -0.75 4.13 4.69 1xdwA1 VAL 231 HB 0.04 -0.01 0.16 -0.04 2.12 2.28 1xdwA1 VAL 231 HG13 -0.03 -0.04 -0.15 -0.04 0.97 0.71 1xdwA1 VAL 231 HG23 0.01 0.02 -0.21 -0.04 0.95 0.74 1xdwA1 ASN 232 H -0.26 0.79 0.36 -0.55 8.53 8.88 1xdwA1 ASN 232 HA -0.09 0.08 1.00 -0.75 4.76 4.99 1xdwA1 ASN 232 HB2 0.08 0.08 -0.03 -0.04 2.88 2.97 1xdwA1 ASN 232 HB3 0.01 0.08 0.24 -0.04 2.79 3.08 1xdwA1 ASN 232 HD21 -0.02 0.19 -0.18 -0.04 7.03 6.97 1xdwA1 ASN 232 HD22 0.08 0.08 -0.02 -0.04 7.74 7.84 1xdwA1 CYS 233 H -0.12 0.33 0.05 -0.55 8.50 8.21 1xdwA1 CYS 233 HA -0.03 0.02 0.91 -0.75 4.58 4.73 1xdwA1 CYS 233 HB2 0.05 0.09 0.06 -0.04 2.97 3.13 1xdwA1 CYS 233 HB3 0.06 -0.02 0.21 -0.04 2.97 3.18 1xdwA1 ALA 234 H -0.06 -0.01 -0.24 -0.55 8.40 7.54 1xdwA1 ALA 234 HA 0.05 0.19 0.72 -0.75 4.34 4.55 1xdwA1 ALA 234 HB3 -0.02 0.08 0.02 -0.04 1.41 1.44 1xdwA1 ARG 235 H -0.02 0.24 0.10 -0.55 8.46 8.23 1xdwA1 ARG 235 HA -0.07 0.19 0.76 -0.75 4.34 4.47 1xdwA1 ARG 235 HB2 0.01 -0.01 -0.02 -0.04 1.90 1.83 1xdwA1 ARG 235 HB3 -0.06 -0.09 0.03 -0.04 1.80 1.65 1xdwA1 ARG 235 HG2 0.07 0.04 -0.47 -0.04 1.67 1.27 1xdwA1 ARG 235 HG3 0.10 -0.03 -0.04 -0.04 1.67 1.66 1xdwA1 ARG 235 HD2 0.05 -0.10 0.06 -0.04 3.22 3.19 1xdwA1 ARG 235 HD3 0.01 0.19 0.22 -0.04 3.22 3.61 1xdwA1 GLY 236 H -0.11 0.22 0.03 -0.55 8.43 8.02 1xdwA1 GLY 236 HA2 -0.06 0.19 0.07 -0.51 4.01 3.70 1xdwA1 GLY 236 HA3 -0.10 0.00 -0.18 -0.51 4.01 3.22 1xdwA1 GLN 237 H -0.27 0.06 -0.29 -0.55 8.47 7.42 1xdwA1 GLN 237 HA -0.23 0.15 0.38 -0.75 4.36 3.91 1xdwA1 GLN 237 HB2 -1.49 -0.01 -0.09 -0.04 2.15 0.52 1xdwA1 GLN 237 HB3 -0.93 0.09 -0.00 -0.04 2.02 1.14 1xdwA1 GLN 237 HG2 -0.32 0.10 -0.01 -0.04 2.40 2.14 1xdwA1 GLN 237 HG3 -0.24 -0.07 -0.03 -0.04 2.39 2.01 1xdwA1 GLN 237 HE21 -0.03 0.01 0.01 -0.04 6.97 6.92 1xdwA1 GLN 237 HE22 -0.08 0.08 -0.00 -0.04 7.69 7.65 1xdwA1 LEU 238 H -0.15 0.25 -0.44 -0.55 8.37 7.49 1xdwA1 LEU 238 HA 0.04 0.09 0.58 -0.75 4.35 4.30 1xdwA1 LEU 238 HB2 -0.04 0.15 0.11 -0.04 1.64 1.82 1xdwA1 LEU 238 HB3 -0.03 -0.04 0.09 -0.04 1.64 1.63 1xdwA1 LEU 238 HG 0.09 -0.13 -0.12 -0.04 1.64 1.45 1xdwA1 LEU 238 HD13 0.04 -0.04 -0.08 -0.04 0.93 0.81 1xdwA1 LEU 238 HD23 0.12 0.07 -0.08 -0.04 0.89 0.96 1xdwA1 VAL 239 H -0.08 0.39 -0.28 -0.55 8.24 7.73 1xdwA1 VAL 239 HA -0.12 0.21 1.26 -0.75 4.13 4.72 1xdwA1 VAL 239 HB -0.12 0.10 -0.03 -0.04 2.12 2.03 1xdwA1 VAL 239 HG13 -0.00 0.00 -0.17 -0.04 0.97 0.75 1xdwA1 VAL 239 HG23 -0.01 0.00 -0.16 -0.04 0.95 0.74 1xdwA1 ASP 240 H -0.09 0.71 0.21 -0.55 8.40 8.68 1xdwA1 ASP 240 HA -0.05 0.05 0.74 -0.75 4.63 4.62 1xdwA1 ASP 240 HB2 -0.04 0.07 0.17 -0.04 2.71 2.87 1xdwA1 ASP 240 HB3 -0.06 0.09 0.30 -0.04 2.70 2.99 1xdwA1 THR 241 H -0.03 0.23 0.17 -0.55 8.28 8.10 1xdwA1 THR 241 HA -0.08 0.11 0.16 -0.75 4.39 3.82 1xdwA1 THR 241 HB 0.01 -0.05 0.16 -0.04 4.32 4.40 1xdwA1 THR 241 HG23 0.11 0.02 -0.07 -0.04 1.22 1.24 1xdwA1 GLU 242 H -0.03 0.08 -0.07 -0.55 8.60 8.04 1xdwA1 GLU 242 HA -0.02 0.12 0.43 -0.75 4.29 4.06 1xdwA1 GLU 242 HB2 -0.03 -0.02 0.10 -0.04 2.09 2.11 1xdwA1 GLU 242 HB3 -0.03 -0.02 0.02 -0.04 1.99 1.92 1xdwA1 GLU 242 HG2 -0.02 0.04 -0.14 -0.04 2.34 2.18 1xdwA1 GLU 242 HG3 -0.02 0.02 0.04 -0.04 2.34 2.34 1xdwA1 ALA 243 H -0.04 0.05 -0.30 -0.55 8.40 7.56 1xdwA1 ALA 243 HA -0.03 0.10 0.40 -0.75 4.34 4.06 1xdwA1 ALA 243 HB3 -0.03 0.04 -0.03 -0.04 1.41 1.35 1xdwA1 VAL 244 H -0.11 0.37 -0.25 -0.55 8.24 7.70 1xdwA1 VAL 244 HA -0.13 0.06 0.43 -0.75 4.13 3.74 1xdwA1 VAL 244 HB -0.31 0.10 0.10 -0.04 2.12 1.97 1xdwA1 VAL 244 HG13 -0.89 0.01 -0.19 -0.04 0.97 -0.14 1xdwA1 VAL 244 HG23 -0.32 0.01 -0.09 -0.04 0.95 0.51 1xdwA1 ILE 245 H -0.09 0.52 -0.04 -0.55 8.25 8.09 1xdwA1 ILE 245 HA -0.03 0.06 0.36 -0.75 4.18 3.82 1xdwA1 ILE 245 HB -0.02 0.05 0.18 -0.04 1.89 2.05 1xdwA1 ILE 245 HG12 0.02 0.04 -0.04 -0.04 1.49 1.46 1xdwA1 ILE 245 HG13 -0.03 0.05 0.03 -0.04 1.21 1.23 1xdwA1 ILE 245 HG23 0.00 0.01 -0.15 -0.04 0.93 0.74 1xdwA1 ILE 245 HD13 0.03 -0.02 -0.04 -0.04 0.88 0.81 1xdwA1 GLU 246 H -0.03 0.48 -0.19 -0.55 8.60 8.31 1xdwA1 GLU 246 HA -0.01 0.04 0.45 -0.75 4.29 4.02 1xdwA1 GLU 246 HB2 -0.02 0.09 0.13 -0.04 2.09 2.25 1xdwA1 GLU 246 HB3 -0.01 -0.01 -0.00 -0.04 1.99 1.93 1xdwA1 GLU 246 HG2 -0.01 0.01 0.02 -0.04 2.34 2.31 1xdwA1 GLU 246 HG3 -0.01 0.04 0.05 -0.04 2.34 2.37 1xdwA1 ALA 247 H -0.03 0.38 -0.24 -0.55 8.40 7.97 1xdwA1 ALA 247 HA 0.01 0.02 0.46 -0.75 4.34 4.06 1xdwA1 ALA 247 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 1xdwA1 VAL 248 H -0.01 0.46 -0.18 -0.55 8.24 7.96 1xdwA1 VAL 248 HA 0.03 0.23 0.51 -0.75 4.13 4.15 1xdwA1 VAL 248 HB 0.02 0.00 0.13 -0.04 2.12 2.22 1xdwA1 VAL 248 HG13 0.05 0.03 -0.16 -0.04 0.97 0.85 1xdwA1 VAL 248 HG23 0.05 0.00 -0.14 -0.04 0.95 0.83 1xdwA1 GLU 249 H 0.00 0.54 -0.00 -0.55 8.60 8.59 1xdwA1 GLU 249 HA -0.00 0.04 0.39 -0.75 4.29 3.96 1xdwA1 GLU 249 HB2 -0.00 0.03 0.17 -0.04 2.09 2.25 1xdwA1 GLU 249 HB3 -0.00 -0.05 0.02 -0.04 1.99 1.92 1xdwA1 GLU 249 HG2 0.00 0.01 0.03 -0.04 2.34 2.34 1xdwA1 GLU 249 HG3 0.01 0.14 0.07 -0.04 2.34 2.52 1xdwA1 SER 250 H 0.00 0.39 -0.27 -0.55 8.46 8.04 1xdwA1 SER 250 HA -0.00 0.08 0.59 -0.75 4.49 4.41 1xdwA1 SER 250 HB2 0.00 -0.03 0.09 -0.04 3.95 3.97 1xdwA1 SER 250 HB3 0.00 -0.01 0.09 -0.04 3.93 3.98 1xdwA1 GLY 251 H 0.01 0.40 -0.42 -0.55 8.43 7.88 1xdwA1 GLY 251 HA2 0.02 0.20 0.27 -0.51 4.01 3.99 1xdwA1 GLY 251 HA3 0.01 0.06 0.60 -0.51 4.01 4.18 1xdwA1 LYS 252 H 0.02 0.03 -0.24 -0.55 8.42 7.68 1xdwA1 LYS 252 HA 0.02 0.01 0.50 -0.75 4.32 4.10 1xdwA1 LYS 252 HB2 0.02 -0.02 0.04 -0.04 1.87 1.86 1xdwA1 LYS 252 HB3 0.02 -0.09 0.13 -0.04 1.79 1.81 1xdwA1 LYS 252 HG2 0.03 -0.10 -0.18 -0.04 1.46 1.17 1xdwA1 LYS 252 HG3 0.04 -0.03 -0.41 -0.04 1.46 1.01 1xdwA1 LYS 252 HD2 0.02 0.09 -0.23 -0.04 1.69 1.52 1xdwA1 LYS 252 HD3 0.02 -0.08 -0.13 -0.04 1.68 1.45 1xdwA1 LYS 252 HE2 0.01 -0.13 -0.02 -0.04 2.99 2.81 1xdwA1 LYS 252 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.91 1xdwA1 LEU 253 H 0.04 0.42 -0.19 -0.55 8.37 8.08 1xdwA1 LEU 253 HA 0.06 0.32 0.83 -0.75 4.35 4.80 1xdwA1 LEU 253 HB2 0.05 -0.06 -0.29 -0.04 1.64 1.31 1xdwA1 LEU 253 HB3 0.09 0.04 -0.16 -0.04 1.64 1.58 1xdwA1 LEU 253 HG 0.05 -0.09 -0.21 -0.04 1.64 1.35 1xdwA1 LEU 253 HD13 0.04 -0.03 -0.12 -0.04 0.93 0.78 1xdwA1 LEU 253 HD23 0.10 0.02 -0.15 -0.04 0.89 0.82 1xdwA1 GLY 254 H 0.08 0.48 -0.22 -0.55 8.43 8.22 1xdwA1 GLY 254 HA2 0.18 0.02 0.58 -0.51 4.01 4.28 1xdwA1 GLY 254 HA3 0.13 0.19 0.35 -0.51 4.01 4.17 1xdwA1 GLY 255 H 0.10 0.28 0.04 -0.55 8.43 8.30 1xdwA1 GLY 255 HA2 0.13 0.29 0.83 -0.51 4.01 4.74 1xdwA1 GLY 255 HA3 0.09 -0.01 0.13 -0.51 4.01 3.71 1xdwA1 TYR 256 H 0.16 0.74 0.38 -0.55 8.29 9.02 1xdwA1 TYR 256 HA 0.03 0.29 0.98 -0.75 4.56 5.11 1xdwA1 TYR 256 HB2 0.03 0.03 -0.10 -0.04 3.06 2.98 1xdwA1 TYR 256 HB3 0.04 -0.01 0.11 -0.04 2.98 3.07 1xdwA1 TYR 256 HD2 0.02 0.04 -0.09 -0.04 7.15 7.09 1xdwA1 TYR 256 HE2 -0.01 -0.08 -0.15 -0.04 6.85 6.57 1xdwA1 GLY 257 H -0.32 0.58 0.43 -0.55 8.43 8.57 1xdwA1 GLY 257 HA2 -0.19 0.22 1.06 -0.51 4.01 4.60 1xdwA1 GLY 257 HA3 -0.16 -0.01 0.32 -0.51 4.01 3.66 1xdwA1 CYS 258 H -0.18 0.73 0.36 -0.55 8.50 8.87 1xdwA1 CYS 258 HA -0.21 0.09 0.80 -0.75 4.58 4.51 1xdwA1 CYS 258 HB2 -0.05 0.01 0.31 -0.04 2.97 3.19 1xdwA1 CYS 258 HB3 -0.45 0.02 -0.07 -0.04 2.97 2.44 1xdwA1 ASP 259 H -0.06 0.53 0.40 -0.55 8.40 8.73 1xdwA1 ASP 259 HA -0.05 0.30 1.00 -0.75 4.63 5.13 1xdwA1 ASP 259 HB2 -0.01 0.07 0.05 -0.04 2.71 2.78 1xdwA1 ASP 259 HB3 -0.01 0.02 0.16 -0.04 2.70 2.83 1xdwA1 VAL 260 H 0.02 0.31 0.17 -0.55 8.24 8.19 1xdwA1 VAL 260 HA 0.14 0.15 0.82 -0.75 4.13 4.50 1xdwA1 VAL 260 HB -0.15 -0.18 -0.01 -0.04 2.12 1.74 1xdwA1 VAL 260 HG13 -0.42 0.07 -0.29 -0.04 0.97 0.30 1xdwA1 VAL 260 HG23 -0.06 0.00 -0.45 -0.04 0.95 0.40 1xdwA1 LEU 261 H -0.27 0.20 0.21 -0.55 8.37 7.97 1xdwA1 LEU 261 HA -0.05 0.25 0.68 -0.75 4.35 4.48 1xdwA1 LEU 261 HB2 -0.56 -0.10 -0.12 -0.04 1.64 0.81 1xdwA1 LEU 261 HB3 -0.18 0.09 -0.15 -0.04 1.64 1.36 1xdwA1 LEU 261 HG -0.07 -0.02 -0.57 -0.04 1.64 0.94 1xdwA1 LEU 261 HD13 -0.83 0.01 -0.16 -0.04 0.93 -0.09 1xdwA1 LEU 261 HD23 -0.03 0.04 -0.03 -0.04 0.89 0.82 1xdwA1 ASP 262 H 0.02 0.31 0.11 -0.55 8.40 8.29 1xdwA1 ASP 262 HA -0.06 -0.06 0.39 -0.75 4.63 4.14 1xdwA1 ASP 262 HB2 -0.05 0.26 0.00 -0.04 2.71 2.89 1xdwA1 ASP 262 HB3 0.01 -0.00 0.21 -0.04 2.70 2.88 1xdwA1 GLY 263 H -0.02 0.10 0.29 -0.55 8.43 8.25 1xdwA1 GLY 263 HA2 -0.00 0.04 0.33 -0.51 4.01 3.87 1xdwA1 GLY 263 HA3 0.03 0.23 0.76 -0.51 4.01 4.52 1xdwA1 GLU 264 H -0.12 0.43 0.08 -0.55 8.60 8.44 1xdwA1 GLU 264 HA -0.44 0.07 0.07 -0.75 4.29 3.24 1xdwA1 GLU 264 HB2 -2.32 0.04 0.09 -0.04 2.09 -0.14 1xdwA1 GLU 264 HB3 -0.80 -0.13 0.20 -0.04 1.99 1.23 1xdwA1 GLU 264 HG2 -0.20 -0.09 0.16 -0.04 2.34 2.17 1xdwA1 GLU 264 HG3 -0.25 0.10 -0.14 -0.04 2.34 2.00 1xdwA1 ALA 265 H -0.06 0.02 -0.35 -0.55 8.40 7.46 1xdwA1 ALA 265 HA -0.02 0.11 0.31 -0.75 4.34 3.99 1xdwA1 ALA 265 HB3 0.02 0.01 0.03 -0.04 1.41 1.43 1xdwA1 SER 266 H 0.03 0.34 -0.21 -0.55 8.46 8.07 1xdwA1 SER 266 HA 0.02 0.14 0.65 -0.75 4.49 4.55 1xdwA1 SER 266 HB2 0.01 -0.00 0.12 -0.04 3.95 4.04 1xdwA1 SER 266 HB3 0.01 -0.02 0.12 -0.04 3.93 3.99 1xdwA1 VAL 267 H 0.02 0.41 -0.12 -0.55 8.24 7.99 1xdwA1 VAL 267 HA 0.08 0.26 0.99 -0.75 4.13 4.72 1xdwA1 VAL 267 HB 0.11 0.03 -0.02 -0.04 2.12 2.20 1xdwA1 VAL 267 HG13 0.21 -0.02 -0.22 -0.04 0.97 0.90 1xdwA1 VAL 267 HG23 -0.05 -0.02 -0.04 -0.04 0.95 0.80 1xdwA1 PHE 268 H 0.08 0.48 0.20 -0.55 8.34 8.54 1xdwA1 PHE 268 HA -0.05 -0.00 0.22 -0.75 4.62 4.04 1xdwA1 PHE 268 HB2 -0.02 -0.03 0.00 -0.04 3.15 3.06 1xdwA1 PHE 268 HB3 -0.03 0.09 -0.08 -0.04 3.06 3.00 1xdwA1 PHE 268 HD2 -0.02 0.04 -0.14 -0.04 7.28 7.12 1xdwA1 PHE 268 HE2 -0.14 0.06 -0.04 -0.04 7.38 7.22 1xdwA1 PHE 268 HZ -0.13 -0.02 -0.36 -0.04 7.32 6.76 1xdwA1 GLY 269 H 0.00 0.11 0.18 -0.55 8.43 8.17 1xdwA1 GLY 269 HA2 -0.03 -0.02 0.38 -0.51 4.01 3.83 1xdwA1 GLY 269 HA3 -0.02 0.12 0.68 -0.51 4.01 4.29 1xdwA1 LYS 270 H 0.05 0.51 -0.18 -0.55 8.42 8.25 1xdwA1 LYS 270 HA 0.01 0.15 0.89 -0.75 4.32 4.61 1xdwA1 LYS 270 HB2 0.04 0.07 -0.03 -0.04 1.87 1.91 1xdwA1 LYS 270 HB3 0.02 -0.02 -0.12 -0.04 1.79 1.62 1xdwA1 LYS 270 HG2 0.01 -0.03 -0.17 -0.04 1.46 1.23 1xdwA1 LYS 270 HG3 0.02 0.07 -0.41 -0.04 1.46 1.11 1xdwA1 LYS 270 HD2 0.03 0.16 -0.09 -0.04 1.69 1.75 1xdwA1 LYS 270 HD3 0.02 -0.07 -0.06 -0.04 1.68 1.53 1xdwA1 LYS 270 HE2 0.01 0.14 -0.16 -0.04 2.99 2.95 1xdwA1 LYS 270 HE3 0.01 -0.07 -0.02 -0.04 2.99 2.87 1xdwA1 ASP 271 H 0.01 0.21 0.09 -0.55 8.40 8.16 1xdwA1 ASP 271 HA -0.00 0.09 0.81 -0.75 4.63 4.77 1xdwA1 ASP 271 HB2 -0.00 0.03 0.07 -0.04 2.71 2.76 1xdwA1 ASP 271 HB3 0.00 0.03 0.23 -0.04 2.70 2.92 1xdwA1 LEU 272 H 0.01 0.22 0.02 -0.55 8.37 8.07 1xdwA1 LEU 272 HA 0.01 0.24 0.77 -0.75 4.35 4.62 1xdwA1 LEU 272 HB2 0.03 -0.01 -0.00 -0.04 1.64 1.62 1xdwA1 LEU 272 HB3 0.02 0.00 0.06 -0.04 1.64 1.68 1xdwA1 LEU 272 HG 0.03 -0.01 -0.35 -0.04 1.64 1.27 1xdwA1 LEU 272 HD13 0.05 0.01 -0.01 -0.04 0.93 0.94 1xdwA1 LEU 272 HD23 0.02 0.04 -0.13 -0.04 0.89 0.78 1xdwA1 GLU 273 H -0.00 0.05 -0.26 -0.55 8.60 7.84 1xdwA1 GLU 273 HA -0.00 0.02 0.35 -0.75 4.29 3.90 1xdwA1 GLU 273 HB2 -0.01 -0.02 0.09 -0.04 2.09 2.11 1xdwA1 GLU 273 HB3 -0.01 0.02 0.06 -0.04 1.99 2.03 1xdwA1 GLU 273 HG2 -0.01 0.03 -0.13 -0.04 2.34 2.19 1xdwA1 GLU 273 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.32 1xdwA1 GLY 274 H -0.00 0.14 0.17 -0.55 8.43 8.20 1xdwA1 GLY 274 HA2 0.00 -0.00 0.30 -0.51 4.01 3.80 1xdwA1 GLY 274 HA3 0.00 0.09 0.36 -0.51 4.01 3.95 1xdwA1 GLN 275 H 0.01 0.45 -0.30 -0.55 8.47 8.09 1xdwA1 GLN 275 HA 0.01 0.09 0.70 -0.75 4.36 4.40 1xdwA1 GLN 275 HB2 0.01 0.08 -0.04 -0.04 2.15 2.16 1xdwA1 GLN 275 HB3 0.01 0.03 -0.04 -0.04 2.02 1.98 1xdwA1 GLN 275 HG2 0.01 -0.02 -0.11 -0.04 2.40 2.23 1xdwA1 GLN 275 HG3 0.01 0.13 -0.25 -0.04 2.39 2.24 1xdwA1 GLN 275 HE21 0.01 -0.04 -0.00 -0.04 6.97 6.90 1xdwA1 GLN 275 HE22 0.01 0.07 -0.03 -0.04 7.69 7.69 1xdwA1 LYS 276 H 0.01 0.13 0.12 -0.55 8.42 8.12 1xdwA1 LYS 276 HA 0.01 0.07 0.71 -0.75 4.32 4.36 1xdwA1 LYS 276 HB2 0.00 0.03 0.09 -0.04 1.87 1.95 1xdwA1 LYS 276 HB3 0.00 -0.02 0.10 -0.04 1.79 1.83 1xdwA1 LYS 276 HG2 -0.00 0.11 -0.28 -0.04 1.46 1.25 1xdwA1 LYS 276 HG3 0.01 -0.05 0.03 -0.04 1.46 1.41 1xdwA1 LYS 276 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 1xdwA1 LYS 276 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 1xdwA1 LYS 276 HE2 -0.01 0.08 -0.08 -0.04 2.99 2.94 1xdwA1 LYS 276 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1xdwA1 LEU 277 H 0.03 0.12 0.07 -0.55 8.37 8.04 1xdwA1 LEU 277 HA 0.04 0.10 0.50 -0.75 4.35 4.23 1xdwA1 LEU 277 HB2 0.07 -0.04 -0.05 -0.04 1.64 1.58 1xdwA1 LEU 277 HB3 0.11 -0.12 -0.07 -0.04 1.64 1.52 1xdwA1 LEU 277 HG 0.06 0.09 -0.03 -0.04 1.64 1.72 1xdwA1 LEU 277 HD13 0.13 -0.01 -0.25 -0.04 0.93 0.75 1xdwA1 LEU 277 HD23 0.06 0.02 -0.13 -0.04 0.89 0.80 1xdwA1 GLU 278 H 0.01 0.14 0.09 -0.55 8.60 8.30 1xdwA1 GLU 278 HA -0.03 0.14 0.29 -0.75 4.29 3.93 1xdwA1 GLU 278 HB2 -0.03 -0.06 0.13 -0.04 2.09 2.08 1xdwA1 GLU 278 HB3 -0.04 0.00 0.06 -0.04 1.99 1.96 1xdwA1 GLU 278 HG2 -0.02 0.04 0.03 -0.04 2.34 2.35 1xdwA1 GLU 278 HG3 -0.01 0.05 0.08 -0.04 2.34 2.41 1xdwA1 ASN 279 H -0.10 0.05 -0.10 -0.55 8.53 7.83 1xdwA1 ASN 279 HA -0.20 0.25 0.74 -0.75 4.76 4.79 1xdwA1 ASN 279 HB2 -0.49 0.08 0.06 -0.04 2.88 2.48 1xdwA1 ASN 279 HB3 -0.81 -0.05 0.11 -0.04 2.79 2.00 1xdwA1 ASN 279 HD21 -0.58 0.02 0.02 -0.04 7.03 6.45 1xdwA1 ASN 279 HD22 -0.83 0.05 0.03 -0.04 7.74 6.95 1xdwA1 PRO 280 HA -0.02 0.14 0.28 -0.51 4.44 4.33 1xdwA1 PRO 280 HB2 -0.03 0.03 -0.03 -0.04 2.28 2.21 1xdwA1 PRO 280 HB3 -0.03 0.13 0.09 -0.04 2.02 2.17 1xdwA1 PRO 280 HG2 -0.07 -0.06 0.08 -0.04 2.03 1.93 1xdwA1 PRO 280 HG3 -0.06 0.11 0.09 -0.04 2.03 2.14 1xdwA1 PRO 280 HD2 -0.14 0.00 0.30 -0.04 3.68 3.80 1xdwA1 PRO 280 HD3 -0.08 0.46 0.30 -0.04 3.65 4.29 1xdwA1 LEU 281 H -0.12 0.12 -0.20 -0.55 8.37 7.62 1xdwA1 LEU 281 HA 0.02 0.16 0.56 -0.75 4.35 4.34 1xdwA1 LEU 281 HB2 -0.08 -0.01 -0.03 -0.04 1.64 1.49 1xdwA1 LEU 281 HB3 0.07 0.01 -0.06 -0.04 1.64 1.61 1xdwA1 LEU 281 HG -0.09 0.02 0.03 -0.04 1.64 1.56 1xdwA1 LEU 281 HD13 -0.05 -0.02 0.01 -0.04 0.93 0.83 1xdwA1 LEU 281 HD23 -0.02 0.03 -0.05 -0.04 0.89 0.81 1xdwA1 PHE 282 H -0.03 0.18 -0.31 -0.55 8.34 7.63 1xdwA1 PHE 282 HA 0.02 0.05 0.43 -0.75 4.62 4.36 1xdwA1 PHE 282 HB2 -0.01 0.16 0.06 -0.04 3.15 3.31 1xdwA1 PHE 282 HB3 0.01 0.03 -0.05 -0.04 3.06 3.02 1xdwA1 PHE 282 HD2 -0.03 -0.01 -0.20 -0.04 7.28 7.01 1xdwA1 PHE 282 HE2 -0.10 0.03 -0.19 -0.04 7.38 7.08 1xdwA1 PHE 282 HZ -0.14 -0.04 -0.51 -0.04 7.32 6.59 1xdwA1 GLU 283 H 0.10 0.36 -0.17 -0.55 8.60 8.35 1xdwA1 GLU 283 HA 0.08 0.05 0.42 -0.75 4.29 4.09 1xdwA1 GLU 283 HB2 0.04 -0.01 0.05 -0.04 2.09 2.14 1xdwA1 GLU 283 HB3 0.03 0.11 0.11 -0.04 1.99 2.20 1xdwA1 GLU 283 HG2 0.02 0.03 -0.02 -0.04 2.34 2.34 1xdwA1 GLU 283 HG3 0.04 0.02 -0.10 -0.04 2.34 2.26 1xdwA1 LYS 284 H 0.07 0.41 -0.24 -0.55 8.42 8.10 1xdwA1 LYS 284 HA 0.05 0.08 0.32 -0.75 4.32 4.01 1xdwA1 LYS 284 HB2 0.05 0.04 0.13 -0.04 1.87 2.05 1xdwA1 LYS 284 HB3 0.04 0.01 0.00 -0.04 1.79 1.80 1xdwA1 LYS 284 HG2 0.02 0.02 0.01 -0.04 1.46 1.47 1xdwA1 LYS 284 HG3 0.02 0.15 0.10 -0.04 1.46 1.69 1xdwA1 LYS 284 HD2 0.01 -0.11 -0.03 -0.04 1.69 1.52 1xdwA1 LYS 284 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1xdwA1 LYS 284 HE2 0.00 0.04 -0.03 -0.04 2.99 2.96 1xdwA1 LYS 284 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 1xdwA1 LEU 285 H 0.12 0.35 -0.27 -0.55 8.37 8.03 1xdwA1 LEU 285 HA 0.09 0.03 0.17 -0.75 4.35 3.89 1xdwA1 LEU 285 HB2 0.11 0.04 0.11 -0.04 1.64 1.85 1xdwA1 LEU 285 HB3 0.10 -0.02 -0.10 -0.04 1.64 1.59 1xdwA1 LEU 285 HG 0.12 0.14 0.01 -0.04 1.64 1.86 1xdwA1 LEU 285 HD13 0.11 -0.05 -0.10 -0.04 0.93 0.84 1xdwA1 LEU 285 HD23 0.09 -0.00 -0.07 -0.04 0.89 0.87 1xdwA1 VAL 286 H 0.09 0.47 -0.25 -0.55 8.24 8.00 1xdwA1 VAL 286 HA 0.08 -0.00 0.35 -0.75 4.13 3.80 1xdwA1 VAL 286 HB 0.06 0.12 0.13 -0.04 2.12 2.39 1xdwA1 VAL 286 HG13 0.01 -0.00 -0.14 -0.04 0.97 0.80 1xdwA1 VAL 286 HG23 0.04 -0.01 -0.02 -0.04 0.95 0.92 1xdwA1 ASP 287 H 0.07 0.43 -0.17 -0.55 8.40 8.18 1xdwA1 ASP 287 HA 0.07 0.01 0.45 -0.75 4.63 4.41 1xdwA1 ASP 287 HB2 0.05 0.08 0.19 -0.04 2.71 2.98 1xdwA1 ASP 287 HB3 0.05 -0.03 0.01 -0.04 2.70 2.69 1xdwA1 LEU 288 H 0.09 0.37 -0.32 -0.55 8.37 7.97 1xdwA1 LEU 288 HA 0.07 0.12 0.51 -0.75 4.35 4.29 1xdwA1 LEU 288 HB2 0.09 0.06 0.08 -0.04 1.64 1.83 1xdwA1 LEU 288 HB3 0.07 -0.08 0.06 -0.04 1.64 1.65 1xdwA1 LEU 288 HG 0.05 0.07 -0.03 -0.04 1.64 1.69 1xdwA1 LEU 288 HD13 0.04 -0.05 -0.08 -0.04 0.93 0.80 1xdwA1 LEU 288 HD23 0.03 0.01 -0.05 -0.04 0.89 0.83 1xdwA1 TYR 289 H 0.21 0.36 -0.42 -0.55 8.29 7.88 1xdwA1 TYR 289 HA 0.07 0.09 0.55 -0.75 4.56 4.51 1xdwA1 TYR 289 HB2 0.04 -0.03 0.20 -0.04 3.06 3.22 1xdwA1 TYR 289 HB3 0.03 0.11 0.14 -0.04 2.98 3.22 1xdwA1 TYR 289 HD2 0.02 0.04 -0.04 -0.04 7.15 7.13 1xdwA1 TYR 289 HE2 0.01 -0.04 -0.00 -0.04 6.85 6.78 1xdwA1 PRO 290 HA -0.76 0.08 0.32 -0.51 4.44 3.57 1xdwA1 PRO 290 HB2 -0.27 -0.11 -0.14 -0.04 2.28 1.72 1xdwA1 PRO 290 HB3 -1.22 0.03 -0.05 -0.04 2.02 0.75 1xdwA1 PRO 290 HG2 0.20 0.00 -0.05 -0.04 2.03 2.14 1xdwA1 PRO 290 HG3 -0.21 0.06 0.04 -0.04 2.03 1.88 1xdwA1 PRO 290 HD2 0.02 0.08 0.13 -0.04 3.68 3.88 1xdwA1 PRO 290 HD3 -0.12 0.15 0.39 -0.04 3.65 4.03 1xdwA1 ARG 291 H 0.03 0.51 0.19 -0.55 8.46 8.64 1xdwA1 ARG 291 HA 0.12 0.13 0.90 -0.75 4.34 4.74 1xdwA1 ARG 291 HB2 0.06 0.11 0.18 -0.04 1.90 2.20 1xdwA1 ARG 291 HB3 0.10 0.03 0.22 -0.04 1.80 2.11 1xdwA1 ARG 291 HG2 0.24 0.12 0.14 -0.04 1.67 2.14 1xdwA1 ARG 291 HG3 0.14 -0.12 -0.01 -0.04 1.67 1.64 1xdwA1 ARG 291 HD2 -0.45 -0.08 0.05 -0.04 3.22 2.69 1xdwA1 ARG 291 HD3 -0.07 -0.02 0.04 -0.04 3.22 3.13 1xdwA1 VAL 292 H 0.09 0.26 -0.26 -0.55 8.24 7.79 1xdwA1 VAL 292 HA 0.15 0.39 0.85 -0.75 4.13 4.76 1xdwA1 VAL 292 HB 0.14 0.10 -0.05 -0.04 2.12 2.27 1xdwA1 VAL 292 HG13 0.19 -0.07 -0.22 -0.04 0.97 0.83 1xdwA1 VAL 292 HG23 0.16 -0.02 -0.13 -0.04 0.95 0.92 1xdwA1 LEU 293 H 0.04 0.53 0.33 -0.55 8.37 8.72 1xdwA1 LEU 293 HA 0.18 0.20 0.89 -0.75 4.35 4.86 1xdwA1 LEU 293 HB2 0.00 -0.13 0.11 -0.04 1.64 1.57 1xdwA1 LEU 293 HB3 0.06 -0.02 -0.04 -0.04 1.64 1.60 1xdwA1 LEU 293 HG 0.03 0.11 -0.31 -0.04 1.64 1.43 1xdwA1 LEU 293 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.79 1xdwA1 LEU 293 HD23 0.10 0.03 -0.04 -0.04 0.89 0.94 1xdwA1 ILE 294 H 0.06 0.28 0.09 -0.55 8.25 8.14 1xdwA1 ILE 294 HA -0.01 0.25 1.05 -0.75 4.18 4.72 1xdwA1 ILE 294 HB 0.01 0.03 -0.01 -0.04 1.89 1.88 1xdwA1 ILE 294 HG12 0.05 -0.02 -0.25 -0.04 1.49 1.24 1xdwA1 ILE 294 HG13 0.07 -0.01 -0.56 -0.04 1.21 0.66 1xdwA1 ILE 294 HG23 0.06 -0.04 -0.28 -0.04 0.93 0.63 1xdwA1 ILE 294 HD13 0.03 -0.01 -0.21 -0.04 0.88 0.65 1xdwA1 THR 295 H -0.07 0.63 0.37 -0.55 8.28 8.66 1xdwA1 THR 295 HA -0.14 0.30 0.80 -0.75 4.39 4.59 1xdwA1 THR 295 HB -0.09 -0.01 0.03 -0.04 4.32 4.20 1xdwA1 THR 295 HG23 -0.03 0.03 -0.09 -0.04 1.22 1.09 1xdwA1 PRO 296 HA -2.37 0.08 0.39 -0.51 4.44 2.03 1xdwA1 PRO 296 HB2 -0.53 -0.01 0.18 -0.04 2.28 1.87 1xdwA1 PRO 296 HB3 -0.65 0.04 0.03 -0.04 2.02 1.40 1xdwA1 PRO 296 HG2 -0.27 0.05 0.04 -0.04 2.03 1.81 1xdwA1 PRO 296 HG3 -0.22 0.09 0.05 -0.04 2.03 1.91 1xdwA1 PRO 296 HD2 -0.18 0.10 0.09 -0.04 3.68 3.65 1xdwA1 PRO 296 HD3 -0.22 0.25 0.10 -0.04 3.65 3.74 1xdwA1 HIS 297 H -0.28 0.64 0.23 -0.55 8.41 8.46 1xdwA1 HIS 297 HA 0.00 0.05 0.48 -0.75 4.63 4.41 1xdwA1 HIS 297 HB2 0.30 -0.07 -0.06 -0.04 3.26 3.40 1xdwA1 HIS 297 HB3 0.04 0.11 0.10 -0.04 3.20 3.40 1xdwA1 HIS 297 HD2 0.07 -0.12 -0.02 -0.04 6.97 6.86 1xdwA1 HIS 297 HE1 0.08 -0.07 0.04 -0.04 7.75 7.76 1xdwA1 LEU 298 H 0.00 0.11 -0.11 -0.55 8.37 7.83 1xdwA1 LEU 298 HA 0.00 0.26 0.89 -0.75 4.35 4.75 1xdwA1 LEU 298 HB2 0.03 0.00 -0.05 -0.04 1.64 1.58 1xdwA1 LEU 298 HB3 0.14 0.05 0.14 -0.04 1.64 1.94 1xdwA1 LEU 298 HG -0.13 -0.11 -0.31 -0.04 1.64 1.06 1xdwA1 LEU 298 HD13 0.00 0.02 -0.01 -0.04 0.93 0.90 1xdwA1 LEU 298 HD23 -0.25 0.05 -0.13 -0.04 0.89 0.52 1xdwA1 GLY 299 H 0.16 0.09 -0.12 -0.55 8.43 8.03 1xdwA1 GLY 299 HA2 0.09 0.13 0.30 -0.51 4.01 4.03 1xdwA1 GLY 299 HA3 0.14 0.06 0.28 -0.51 4.01 3.98 1xdwA1 SER 300 H 0.12 0.12 -0.40 -0.55 8.46 7.75 1xdwA1 SER 300 HA 0.16 0.11 0.76 -0.75 4.49 4.77 1xdwA1 SER 300 HB2 0.03 0.06 0.01 -0.04 3.95 4.00 1xdwA1 SER 300 HB3 -0.03 0.01 0.13 -0.04 3.93 4.00 1xdwA1 TYR 301 H 0.18 0.62 -0.43 -0.55 8.29 8.10 1xdwA1 TYR 301 HA -0.03 0.14 0.65 -0.75 4.56 4.57 1xdwA1 TYR 301 HB2 -0.03 -0.04 0.09 -0.04 3.06 3.04 1xdwA1 TYR 301 HB3 -0.02 0.12 0.25 -0.04 2.98 3.30 1xdwA1 TYR 301 HD2 -0.03 0.01 0.04 -0.04 7.15 7.14 1xdwA1 TYR 301 HE2 -0.01 -0.01 -0.01 -0.04 6.85 6.78 1xdwA1 THR 302 H -0.01 0.30 -0.36 -0.55 8.28 7.67 1xdwA1 THR 302 HA -0.15 0.28 0.72 -0.75 4.39 4.48 1xdwA1 THR 302 HB -0.05 -0.01 0.14 -0.04 4.32 4.36 1xdwA1 THR 302 HG23 -0.00 0.06 -0.15 -0.04 1.22 1.08 1xdwA1 ASP 303 H -0.11 0.25 0.12 -0.55 8.40 8.12 1xdwA1 ASP 303 HA -0.10 0.14 0.49 -0.75 4.63 4.40 1xdwA1 ASP 303 HB2 -0.06 0.07 0.06 -0.04 2.71 2.73 1xdwA1 ASP 303 HB3 -0.08 0.09 0.13 -0.04 2.70 2.79 1xdwA1 GLU 304 H -0.04 0.08 -0.13 -0.55 8.60 7.96 1xdwA1 GLU 304 HA -0.04 0.18 0.36 -0.75 4.29 4.03 1xdwA1 GLU 304 HB2 -0.02 0.09 0.06 -0.04 2.09 2.17 1xdwA1 GLU 304 HB3 -0.01 -0.07 0.07 -0.04 1.99 1.94 1xdwA1 GLU 304 HG2 -0.01 0.02 -0.01 -0.04 2.34 2.30 1xdwA1 GLU 304 HG3 0.01 -0.09 -0.15 -0.04 2.34 2.06 1xdwA1 ALA 305 H -0.01 0.04 -0.18 -0.55 8.40 7.70 1xdwA1 ALA 305 HA 0.08 -0.08 0.50 -0.75 4.34 4.09 1xdwA1 ALA 305 HB3 0.05 0.04 0.15 -0.04 1.41 1.61 1xdwA1 VAL 306 H -0.09 0.55 -0.12 -0.55 8.24 8.04 1xdwA1 VAL 306 HA -0.18 0.05 0.32 -0.75 4.13 3.57 1xdwA1 VAL 306 HB -0.11 0.05 0.12 -0.04 2.12 2.13 1xdwA1 VAL 306 HG13 -0.16 -0.00 -0.07 -0.04 0.97 0.69 1xdwA1 VAL 306 HG23 -0.04 0.03 0.07 -0.04 0.95 0.96 1xdwA1 LYS 307 H -0.11 0.50 -0.10 -0.55 8.42 8.15 1xdwA1 LYS 307 HA -0.18 0.03 0.48 -0.75 4.32 3.90 1xdwA1 LYS 307 HB2 -0.08 0.03 0.16 -0.04 1.87 1.95 1xdwA1 LYS 307 HB3 -0.07 0.06 0.20 -0.04 1.79 1.94 1xdwA1 LYS 307 HG2 -0.06 -0.01 -0.24 -0.04 1.46 1.11 1xdwA1 LYS 307 HG3 -0.07 0.00 0.04 -0.04 1.46 1.40 1xdwA1 LYS 307 HD2 -0.04 -0.00 -0.00 -0.04 1.69 1.60 1xdwA1 LYS 307 HD3 -0.03 -0.04 -0.01 -0.04 1.68 1.55 1xdwA1 LYS 307 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.94 1xdwA1 LYS 307 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.92 1xdwA1 ASN 308 H -0.08 0.46 -0.22 -0.55 8.53 8.15 1xdwA1 ASN 308 HA -0.05 0.04 0.41 -0.75 4.76 4.41 1xdwA1 ASN 308 HB2 0.02 0.09 0.30 -0.04 2.88 3.25 1xdwA1 ASN 308 HB3 0.05 0.03 0.11 -0.04 2.79 2.94 1xdwA1 ASN 308 HD21 -0.00 -0.04 0.02 -0.04 7.03 6.97 1xdwA1 ASN 308 HD22 -0.02 0.01 -0.00 -0.04 7.74 7.69 1xdwA1 MET 309 H -0.19 0.64 0.05 -0.55 8.47 8.42 1xdwA1 MET 309 HA -0.15 -0.02 0.32 -0.75 4.52 3.91 1xdwA1 MET 309 HB2 -0.27 0.06 0.21 -0.04 2.15 2.10 1xdwA1 MET 309 HB3 -0.23 0.11 0.09 -0.04 2.03 1.95 1xdwA1 MET 309 HG2 -0.59 -0.02 -0.03 -0.04 2.63 1.95 1xdwA1 MET 309 HG3 -0.58 -0.07 0.09 -0.04 2.56 1.95 1xdwA1 MET 309 HE3 -0.51 -0.03 0.09 -0.04 2.10 1.61 1xdwA1 VAL 310 H -0.31 0.57 -0.21 -0.55 8.24 7.74 1xdwA1 VAL 310 HA -0.48 0.04 0.35 -0.75 4.13 3.28 1xdwA1 VAL 310 HB -0.51 0.08 0.12 -0.04 2.12 1.76 1xdwA1 VAL 310 HG13 -1.04 -0.01 -0.17 -0.04 0.97 -0.28 1xdwA1 VAL 310 HG23 -0.97 0.02 -0.04 -0.04 0.95 -0.07 1xdwA1 GLU 311 H -0.25 0.64 -0.00 -0.55 8.60 8.45 1xdwA1 GLU 311 HA -0.21 0.05 0.30 -0.75 4.29 3.67 1xdwA1 GLU 311 HB2 0.05 -0.02 0.08 -0.04 2.09 2.15 1xdwA1 GLU 311 HB3 -0.07 0.03 0.15 -0.04 1.99 2.06 1xdwA1 GLU 311 HG2 -0.08 0.12 0.32 -0.04 2.34 2.66 1xdwA1 GLU 311 HG3 -0.01 -0.03 -0.05 -0.04 2.34 2.21 1xdwA1 VAL 312 H -0.10 0.70 -0.01 -0.55 8.24 8.29 1xdwA1 VAL 312 HA -0.01 0.01 0.51 -0.75 4.13 3.89 1xdwA1 VAL 312 HB -0.06 0.09 0.07 -0.04 2.12 2.18 1xdwA1 VAL 312 HG13 -0.05 -0.02 -0.06 -0.04 0.97 0.80 1xdwA1 VAL 312 HG23 -0.01 0.02 0.08 -0.04 0.95 0.99 1xdwA1 SER 313 H -0.14 0.43 -0.36 -0.55 8.46 7.85 1xdwA1 SER 313 HA -0.02 0.01 0.30 -0.75 4.49 4.03 1xdwA1 SER 313 HB2 -0.14 0.13 0.13 -0.04 3.95 4.02 1xdwA1 SER 313 HB3 0.01 -0.08 -0.10 -0.04 3.93 3.72 1xdwA1 TYR 314 H -0.15 0.60 -0.06 -0.55 8.29 8.13 1xdwA1 TYR 314 HA -0.15 0.02 0.49 -0.75 4.56 4.17 1xdwA1 TYR 314 HB2 -0.60 0.10 0.09 -0.04 3.06 2.61 1xdwA1 TYR 314 HB3 -1.74 -0.01 -0.10 -0.04 2.98 1.08 1xdwA1 TYR 314 HD2 -0.11 0.03 -0.19 -0.04 7.15 6.84 1xdwA1 TYR 314 HE2 0.13 -0.02 -0.25 -0.04 6.85 6.67 1xdwA1 GLN 315 H -0.03 0.65 -0.11 -0.55 8.47 8.43 1xdwA1 GLN 315 HA 0.27 0.04 0.60 -0.75 4.36 4.51 1xdwA1 GLN 315 HB2 0.22 0.04 0.13 -0.04 2.15 2.50 1xdwA1 GLN 315 HB3 0.07 0.05 0.14 -0.04 2.02 2.24 1xdwA1 GLN 315 HG2 0.09 -0.04 0.01 -0.04 2.40 2.42 1xdwA1 GLN 315 HG3 0.09 -0.05 -0.09 -0.04 2.39 2.30 1xdwA1 GLN 315 HE21 0.10 0.05 0.02 -0.04 6.97 7.09 1xdwA1 GLN 315 HE22 0.09 -0.05 0.04 -0.04 7.69 7.73 1xdwA1 ASN 316 H 0.01 0.65 -0.20 -0.55 8.53 8.44 1xdwA1 ASN 316 HA 0.02 -0.06 0.35 -0.75 4.76 4.32 1xdwA1 ASN 316 HB2 0.01 0.16 0.12 -0.04 2.88 3.13 1xdwA1 ASN 316 HB3 0.02 -0.08 -0.09 -0.04 2.79 2.59 1xdwA1 ASN 316 HD21 -0.06 0.35 -0.01 -0.04 7.03 7.26 1xdwA1 ASN 316 HD22 0.01 -0.08 -0.20 -0.04 7.74 7.43 1xdwA1 LEU 317 H -0.01 0.47 -0.30 -0.55 8.37 7.98 1xdwA1 LEU 317 HA -0.17 0.01 0.28 -0.75 4.35 3.71 1xdwA1 LEU 317 HB2 -0.14 -0.01 0.01 -0.04 1.64 1.45 1xdwA1 LEU 317 HB3 -0.15 0.12 0.12 -0.04 1.64 1.70 1xdwA1 LEU 317 HG -0.35 0.03 -0.25 -0.04 1.64 1.03 1xdwA1 LEU 317 HD13 -0.45 -0.02 -0.06 -0.04 0.93 0.36 1xdwA1 LEU 317 HD23 -0.67 -0.01 -0.15 -0.04 0.89 0.01 1xdwA1 LYS 318 H 0.11 0.49 -0.18 -0.55 8.42 8.29 1xdwA1 LYS 318 HA 0.12 0.05 0.40 -0.75 4.32 4.13 1xdwA1 LYS 318 HB2 0.40 0.05 0.13 -0.04 1.87 2.42 1xdwA1 LYS 318 HB3 0.24 0.04 0.21 -0.04 1.79 2.24 1xdwA1 LYS 318 HG2 0.10 -0.03 -0.15 -0.04 1.46 1.34 1xdwA1 LYS 318 HG3 0.13 0.01 0.04 -0.04 1.46 1.60 1xdwA1 LYS 318 HD2 0.17 0.05 0.03 -0.04 1.69 1.89 1xdwA1 LYS 318 HD3 0.18 -0.05 0.01 -0.04 1.68 1.78 1xdwA1 LYS 318 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 1xdwA1 LYS 318 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 1xdwA1 ASP 319 H 0.06 0.65 -0.08 -0.55 8.40 8.49 1xdwA1 ASP 319 HA 0.04 -0.04 0.42 -0.75 4.63 4.29 1xdwA1 ASP 319 HB2 0.03 0.10 0.23 -0.04 2.71 3.02 1xdwA1 ASP 319 HB3 0.03 0.15 0.20 -0.04 2.70 3.04 1xdwA1 LEU 320 H -0.04 0.56 -0.23 -0.55 8.37 8.11 1xdwA1 LEU 320 HA 0.03 -0.06 0.36 -0.75 4.35 3.94 1xdwA1 LEU 320 HB2 -0.22 0.08 0.08 -0.04 1.64 1.53 1xdwA1 LEU 320 HB3 0.08 0.01 -0.06 -0.04 1.64 1.63 1xdwA1 LEU 320 HG 0.02 0.12 -0.13 -0.04 1.64 1.60 1xdwA1 LEU 320 HD13 0.11 -0.02 -0.31 -0.04 0.93 0.68 1xdwA1 LEU 320 HD23 0.09 -0.02 -0.35 -0.04 0.89 0.57 1xdwA1 ALA 321 H -0.19 0.77 -0.07 -0.55 8.40 8.37 1xdwA1 ALA 321 HA -0.02 0.03 0.31 -0.75 4.34 3.91 1xdwA1 ALA 321 HB3 -0.12 -0.02 0.10 -0.04 1.41 1.33 1xdwA1 GLU 322 H 0.01 0.45 -0.19 -0.55 8.60 8.33 1xdwA1 GLU 322 HA 0.04 0.13 0.53 -0.75 4.29 4.23 1xdwA1 GLU 322 HB2 0.03 0.04 0.09 -0.04 2.09 2.21 1xdwA1 GLU 322 HB3 0.03 -0.08 0.08 -0.04 1.99 1.97 1xdwA1 GLU 322 HG2 0.03 -0.02 -0.04 -0.04 2.34 2.28 1xdwA1 GLU 322 HG3 0.04 0.07 0.00 -0.04 2.34 2.41 1xdwA1 THR 323 H 0.03 0.36 -0.03 -0.55 8.28 8.10 1xdwA1 THR 323 HA 0.03 0.20 1.05 -0.75 4.39 4.92 1xdwA1 THR 323 HB 0.03 -0.08 0.11 -0.04 4.32 4.34 1xdwA1 THR 323 HG23 0.03 -0.01 -0.13 -0.04 1.22 1.06 1xdwA1 GLY 324 H 0.06 0.51 0.16 -0.55 8.43 8.62 1xdwA1 GLY 324 HA2 0.11 0.11 0.44 -0.51 4.01 4.16 1xdwA1 GLY 324 HA3 0.06 0.03 0.61 -0.51 4.01 4.20 1xdwA1 ASP 325 H 0.05 0.25 -0.27 -0.55 8.40 7.88 1xdwA1 ASP 325 HA 0.06 0.13 0.70 -0.75 4.63 4.76 1xdwA1 ASP 325 HB2 0.04 0.11 -0.29 -0.04 2.71 2.53 1xdwA1 ASP 325 HB3 0.04 -0.01 -0.15 -0.04 2.70 2.54 1xdwA1 CYS 326 H 0.05 0.32 0.15 -0.55 8.50 8.47 1xdwA1 CYS 326 HA 0.03 0.14 0.50 -0.75 4.58 4.50 1xdwA1 CYS 326 HB2 0.03 0.23 -0.08 -0.04 2.97 3.12 1xdwA1 CYS 326 HB3 0.05 -0.02 -0.36 -0.04 2.97 2.61 1xdwA1 PRO 327 HA 0.02 0.11 0.50 -0.51 4.44 4.57 1xdwA1 PRO 327 HB2 -0.01 0.01 -0.02 -0.04 2.28 2.22 1xdwA1 PRO 327 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 1xdwA1 PRO 327 HG2 -0.00 0.04 0.06 -0.04 2.03 2.08 1xdwA1 PRO 327 HG3 0.01 0.06 0.07 -0.04 2.03 2.12 1xdwA1 PRO 327 HD2 0.02 0.13 0.20 -0.04 3.68 3.99 1xdwA1 PRO 327 HD3 0.02 0.17 0.13 -0.04 3.65 3.94 1xdwA1 ASN 328 H 0.01 0.08 -0.43 -0.55 8.53 7.63 1xdwA1 ASN 328 HA -0.06 0.18 0.75 -0.75 4.76 4.88 1xdwA1 ASN 328 HB2 -0.08 0.01 0.09 -0.04 2.88 2.87 1xdwA1 ASN 328 HB3 -0.38 0.06 0.19 -0.04 2.79 2.61 1xdwA1 ASN 328 HD21 -0.07 -0.04 -0.00 -0.04 7.03 6.88 1xdwA1 ASN 328 HD22 -0.07 0.07 0.03 -0.04 7.74 7.73 1xdwA1 LYS 329 H 0.09 0.33 -0.27 -0.55 8.42 8.01 1xdwA1 LYS 329 HA 0.13 0.26 0.67 -0.75 4.32 4.63 1xdwA1 LYS 329 HB2 0.08 -0.09 0.15 -0.04 1.87 1.97 1xdwA1 LYS 329 HB3 0.09 -0.04 0.10 -0.04 1.79 1.90 1xdwA1 LYS 329 HG2 0.08 0.06 -0.02 -0.04 1.46 1.53 1xdwA1 LYS 329 HG3 0.10 0.15 0.20 -0.04 1.46 1.86 1xdwA1 LYS 329 HD2 0.07 -0.09 0.05 -0.04 1.69 1.68 1xdwA1 LYS 329 HD3 0.06 -0.05 0.09 -0.04 1.68 1.74 1xdwA1 LYS 329 HE2 0.09 -0.07 0.08 -0.04 2.99 3.05 1xdwA1 LYS 329 HE3 0.07 0.17 0.11 -0.04 2.99 3.29 1xdwA1 ILE 330 H 0.15 0.55 0.11 -0.55 8.25 8.52 1xdwA1 ILE 330 HA 0.06 -0.01 0.53 -0.75 4.18 4.01 1xdwA1 ILE 330 HB 0.04 0.03 0.02 -0.04 1.89 1.95 1xdwA1 ILE 330 HG12 -0.07 -0.01 -0.15 -0.04 1.49 1.22 1xdwA1 ILE 330 HG13 0.17 0.00 -0.39 -0.04 1.21 0.95 1xdwA1 ILE 330 HG23 -0.10 -0.02 -0.11 -0.04 0.93 0.66 1xdwA1 ILE 330 HD13 -0.05 -0.00 -0.13 -0.04 0.88 0.66 1xdwA1 LYS 331 H 0.01 0.08 0.03 -0.55 8.42 7.99 1xdwA1 LYS 331 HA 0.04 0.36 0.64 -0.75 4.32 4.61 1xdwA1 LYS 331 HB2 0.04 -0.05 0.05 -0.04 1.87 1.87 1xdwA1 LYS 331 HB3 0.03 0.01 0.04 -0.04 1.79 1.84 1xdwA1 LYS 331 HG2 0.06 0.08 -0.18 -0.04 1.46 1.37 1xdwA1 LYS 331 HG3 0.08 0.17 -0.36 -0.04 1.46 1.31 1xdwA1 LYS 331 HD2 0.06 -0.06 -0.01 -0.04 1.69 1.64 1xdwA1 LYS 331 HD3 0.04 -0.03 -0.02 -0.04 1.68 1.63 1xdwA1 LYS 331 HE2 0.05 0.02 -0.04 -0.04 2.99 2.98 1xdwA1 LYS 331 HE3 0.08 0.09 -0.04 -0.04 2.99 3.08