============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TYR 2 0.840 37.457 -9.832 11.122 -99.200 -91.000 TRP 5 1.040 38.199 3.053 14.092 -99.200 -91.000 TRP6 5 1.020 37.415 2.461 16.256 -99.200 -91.000 TYR 24 0.840 28.301 12.881 12.443 -99.200 -91.000 PHE 26 1.000 34.074 22.018 10.615 -99.200 -91.000 TYR 31 0.840 34.567 9.347 -1.926 -99.200 -91.000 TYR 37 0.840 37.001 -6.207 -11.794 -99.200 -91.000 PHE 42 1.000 41.040 -2.356 -13.374 -99.200 -91.000 HIS 47 0.900 40.607 3.654 -7.678 -99.200 -91.000 TYR 52 0.840 48.866 7.854 1.066 -99.200 -91.000 TYR 64 0.840 48.045 3.924 7.750 -99.200 -91.000 PHE 69 1.000 45.204 3.723 3.206 -99.200 -91.000 HIS 70 0.900 49.105 -3.132 -2.158 -99.200 -91.000 HIS 74 0.900 47.245 -8.513 -0.733 -99.200 -91.000 HIS 86 0.900 31.787 -1.437 -3.273 -99.200 -91.000 TYR 88 0.840 33.812 4.885 1.378 -99.200 -91.000 PHE 89 1.000 40.897 2.991 -0.215 -99.200 -91.000 HIS 100 0.900 33.575 27.230 10.325 -99.200 -91.000 PHE 102 1.000 44.013 23.060 7.280 -99.200 -91.000 TYR 114 0.840 32.288 0.476 4.404 -99.200 -91.000 PHE 133 1.000 21.506 16.328 -21.027 -99.200 -91.000 TRP 139 1.040 33.799 21.504 -4.008 -99.200 -91.000 TRP6 139 1.020 35.588 21.909 -2.505 -99.200 -91.000 HIS 160 0.900 18.923 5.742 -8.206 -99.200 -91.000 TYR 165 0.840 23.761 3.146 -13.532 -99.200 -91.000 HIS 170 0.900 22.912 21.373 -17.608 -99.200 -91.000 PHE 184 1.000 35.339 9.044 -21.358 -99.200 -91.000 TYR 192 0.840 34.483 14.954 -30.113 -99.200 -91.000 HIS 194 0.900 34.959 19.827 -18.407 -99.200 -91.000 PHE 225 1.000 30.190 15.736 -24.368 -99.200 -91.000 HIS 228 0.900 20.628 22.561 -26.123 -99.200 -91.000 PHE 237 1.000 32.185 5.623 -23.112 -99.200 -91.000 TRP 264 1.040 34.271 3.975 -33.319 -99.200 -91.000 TRP6 264 1.020 36.576 3.517 -33.636 -99.200 -91.000 PHE 272 1.000 37.372 -1.310 -17.837 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3daaA1 GLY 1 HA2 -0.06 0.04 0.18 -0.51 4.01 3.67 3daaA1 GLY 1 HA3 -0.02 -0.01 0.22 -0.51 4.01 3.69 3daaA1 TYR 2 H 0.18 0.18 0.12 -0.55 8.29 8.21 3daaA1 TYR 2 HA 0.01 0.21 1.06 -0.75 4.56 5.09 3daaA1 TYR 2 HB2 0.02 -0.02 -0.05 -0.04 3.06 2.98 3daaA1 TYR 2 HB3 0.03 0.01 -0.14 -0.04 2.98 2.84 3daaA1 TYR 2 HD2 0.02 0.01 -0.32 -0.04 7.15 6.82 3daaA1 TYR 2 HE2 0.01 0.00 -0.08 -0.04 6.85 6.75 3daaA1 THR 3 H 0.11 0.74 0.28 -0.55 8.28 8.86 3daaA1 THR 3 HA 0.15 0.21 1.04 -0.75 4.39 5.04 3daaA1 THR 3 HB -0.02 -0.01 -0.04 -0.04 4.32 4.21 3daaA1 THR 3 HG23 0.05 0.03 -0.15 -0.04 1.22 1.10 3daaA1 LEU 4 H 0.16 0.82 0.38 -0.55 8.37 9.19 3daaA1 LEU 4 HA 0.12 0.24 0.76 -0.75 4.35 4.71 3daaA1 LEU 4 HB2 0.05 0.01 0.01 -0.04 1.64 1.67 3daaA1 LEU 4 HB3 0.12 -0.10 0.22 -0.04 1.64 1.85 3daaA1 LEU 4 HG 0.08 -0.02 -0.39 -0.04 1.64 1.26 3daaA1 LEU 4 HD13 -0.04 0.07 -0.25 -0.04 0.93 0.67 3daaA1 LEU 4 HD23 -0.15 -0.02 -0.17 -0.04 0.89 0.51 3daaA1 TRP 5 H 0.27 0.69 0.17 -0.55 7.97 8.55 3daaA1 TRP 5 HA 0.06 0.27 0.96 -0.75 4.62 5.15 3daaA1 TRP 5 HB2 0.04 0.01 -0.10 -0.04 3.23 3.14 3daaA1 TRP 5 HB3 0.03 -0.06 0.13 -0.04 3.23 3.28 3daaA1 TRP 5 HD1 0.04 0.18 0.14 -0.04 7.22 7.55 3daaA1 TRP 5 HE1 0.01 -0.05 0.00 -0.04 10.20 10.13 3daaA1 TRP 5 HE3 0.01 -0.03 -0.10 -0.04 7.59 7.44 3daaA1 TRP 5 HZ2 -0.01 0.18 0.14 -0.04 7.44 7.71 3daaA1 TRP 5 HZ3 -0.00 0.06 -0.06 -0.04 7.13 7.08 3daaA1 TRP 5 HH2 -0.01 0.04 0.08 -0.04 7.19 7.26 3daaA1 ASN 6 H 0.27 0.70 0.21 -0.55 8.53 9.17 3daaA1 ASN 6 HA 0.11 -0.02 0.43 -0.75 4.76 4.52 3daaA1 ASN 6 HB2 -0.16 0.18 0.18 -0.04 2.88 3.05 3daaA1 ASN 6 HB3 -0.03 0.01 0.22 -0.04 2.79 2.95 3daaA1 ASN 6 HD21 -0.48 -0.01 -0.00 -0.04 7.03 6.50 3daaA1 ASN 6 HD22 -0.66 0.04 -0.06 -0.04 7.74 7.01 3daaA1 ASP 7 H -0.02 0.15 0.23 -0.55 8.40 8.22 3daaA1 ASP 7 HA -0.17 0.23 0.87 -0.75 4.63 4.80 3daaA1 ASP 7 HB2 -0.37 -0.01 0.13 -0.04 2.71 2.42 3daaA1 ASP 7 HB3 -0.13 -0.02 -0.07 -0.04 2.70 2.45 3daaA1 GLN 8 H 0.02 0.48 -0.09 -0.55 8.47 8.33 3daaA1 GLN 8 HA -0.02 0.18 0.91 -0.75 4.36 4.68 3daaA1 GLN 8 HB2 0.07 0.08 0.06 -0.04 2.15 2.32 3daaA1 GLN 8 HB3 0.05 0.02 -0.01 -0.04 2.02 2.04 3daaA1 GLN 8 HG2 -0.06 -0.13 -0.06 -0.04 2.40 2.11 3daaA1 GLN 8 HG3 -0.05 0.01 -0.01 -0.04 2.39 2.30 3daaA1 GLN 8 HE21 -0.06 0.02 -0.06 -0.04 6.97 6.83 3daaA1 GLN 8 HE22 -0.07 -0.11 -0.19 -0.04 7.69 7.28 3daaA1 ILE 9 H 0.03 0.20 0.11 -0.55 8.25 8.05 3daaA1 ILE 9 HA 0.11 0.23 0.82 -0.75 4.18 4.59 3daaA1 ILE 9 HB 0.00 -0.03 0.14 -0.04 1.89 1.96 3daaA1 ILE 9 HG12 -0.02 -0.05 -0.19 -0.04 1.49 1.19 3daaA1 ILE 9 HG13 -0.04 -0.00 -0.11 -0.04 1.21 1.02 3daaA1 ILE 9 HG23 0.03 0.01 -0.19 -0.04 0.93 0.74 3daaA1 ILE 9 HD13 0.02 0.04 -0.17 -0.04 0.88 0.73 3daaA1 VAL 10 H 0.19 0.68 0.25 -0.55 8.24 8.80 3daaA1 VAL 10 HA 0.19 0.18 0.97 -0.75 4.13 4.71 3daaA1 VAL 10 HB 0.17 -0.04 0.08 -0.04 2.12 2.30 3daaA1 VAL 10 HG13 0.25 -0.00 -0.24 -0.04 0.97 0.94 3daaA1 VAL 10 HG23 0.21 0.07 -0.18 -0.04 0.95 1.01 3daaA1 LYS 11 H 0.06 0.09 0.17 -0.55 8.42 8.18 3daaA1 LYS 11 HA -0.40 0.28 0.61 -0.75 4.32 4.04 3daaA1 LYS 11 HB2 -0.07 -0.09 0.11 -0.04 1.87 1.78 3daaA1 LYS 11 HB3 -0.20 0.06 0.14 -0.04 1.79 1.75 3daaA1 LYS 11 HG2 -0.18 0.07 0.04 -0.04 1.46 1.35 3daaA1 LYS 11 HG3 0.02 -0.04 0.12 -0.04 1.46 1.52 3daaA1 LYS 11 HD2 0.00 0.01 0.03 -0.04 1.69 1.69 3daaA1 LYS 11 HD3 -0.03 -0.03 0.03 -0.04 1.68 1.61 3daaA1 LYS 11 HE2 -0.16 -0.02 0.06 -0.04 2.99 2.83 3daaA1 LYS 11 HE3 -0.21 0.06 0.03 -0.04 2.99 2.83 3daaA1 ASP 12 H -0.23 0.78 0.33 -0.55 8.40 8.74 3daaA1 ASP 12 HA -0.14 0.01 0.34 -0.75 4.63 4.09 3daaA1 ASP 12 HB2 -0.14 0.01 0.14 -0.04 2.71 2.68 3daaA1 ASP 12 HB3 -0.14 -0.02 -0.02 -0.04 2.70 2.47 3daaA1 GLU 13 H -0.12 0.10 -0.20 -0.55 8.60 7.83 3daaA1 GLU 13 HA -0.12 0.11 0.33 -0.75 4.29 3.85 3daaA1 GLU 13 HB2 -0.07 -0.01 -0.06 -0.04 2.09 1.91 3daaA1 GLU 13 HB3 -0.07 0.02 0.08 -0.04 1.99 1.98 3daaA1 GLU 13 HG2 -0.07 0.01 0.02 -0.04 2.34 2.26 3daaA1 GLU 13 HG3 -0.09 0.01 0.02 -0.04 2.34 2.25 3daaA1 GLU 14 H -0.10 0.46 -0.44 -0.55 8.60 7.97 3daaA1 GLU 14 HA -0.03 0.11 0.66 -0.75 4.29 4.28 3daaA1 GLU 14 HB2 0.03 0.13 0.03 -0.04 2.09 2.24 3daaA1 GLU 14 HB3 0.16 -0.04 0.03 -0.04 1.99 2.10 3daaA1 GLU 14 HG2 -0.00 -0.06 -0.02 -0.04 2.34 2.22 3daaA1 GLU 14 HG3 0.07 -0.05 0.04 -0.04 2.34 2.36 3daaA1 VAL 15 H -0.33 0.36 -0.12 -0.55 8.24 7.59 3daaA1 VAL 15 HA -1.77 0.01 0.50 -0.75 4.13 2.11 3daaA1 VAL 15 HB -0.48 0.10 0.10 -0.04 2.12 1.79 3daaA1 VAL 15 HG13 -1.06 -0.03 -0.17 -0.04 0.97 -0.33 3daaA1 VAL 15 HG23 -0.52 0.01 -0.07 -0.04 0.95 0.33 3daaA1 LYS 16 H -0.78 0.24 0.21 -0.55 8.42 7.53 3daaA1 LYS 16 HA -0.20 0.13 0.65 -0.75 4.32 4.14 3daaA1 LYS 16 HB2 -0.03 -0.02 -0.02 -0.04 1.87 1.76 3daaA1 LYS 16 HB3 -0.09 0.11 -0.03 -0.04 1.79 1.74 3daaA1 LYS 16 HG2 0.20 -0.06 0.07 -0.04 1.46 1.63 3daaA1 LYS 16 HG3 0.08 -0.05 -0.06 -0.04 1.46 1.39 3daaA1 LYS 16 HD2 -0.07 0.23 -0.25 -0.04 1.69 1.56 3daaA1 LYS 16 HD3 0.12 -0.04 -0.01 -0.04 1.68 1.71 3daaA1 LYS 16 HE2 0.00 -0.08 -0.06 -0.04 2.99 2.82 3daaA1 LYS 16 HE3 -0.06 0.02 -0.15 -0.04 2.99 2.76 3daaA1 ILE 17 H -0.13 0.20 0.09 -0.55 8.25 7.86 3daaA1 ILE 17 HA 0.07 0.12 0.83 -0.75 4.18 4.45 3daaA1 ILE 17 HB -0.23 0.03 0.01 -0.04 1.89 1.66 3daaA1 ILE 17 HG12 -0.16 0.02 -0.13 -0.04 1.49 1.18 3daaA1 ILE 17 HG13 -0.10 0.02 -0.10 -0.04 1.21 0.99 3daaA1 ILE 17 HG23 -0.09 0.03 -0.11 -0.04 0.93 0.73 3daaA1 ILE 17 HD13 -0.03 0.02 -0.26 -0.04 0.88 0.58 3daaA1 ASP 18 H 0.06 0.11 0.13 -0.55 8.40 8.15 3daaA1 ASP 18 HA 0.01 0.16 0.57 -0.75 4.63 4.61 3daaA1 ASP 18 HB2 0.06 0.10 0.08 -0.04 2.71 2.92 3daaA1 ASP 18 HB3 0.05 -0.08 0.01 -0.04 2.70 2.64 3daaA1 LYS 19 H 0.01 0.20 0.16 -0.55 8.42 8.24 3daaA1 LYS 19 HA 0.07 0.12 0.33 -0.75 4.32 4.09 3daaA1 LYS 19 HB2 0.11 0.05 0.08 -0.04 1.87 2.08 3daaA1 LYS 19 HB3 0.04 0.04 0.13 -0.04 1.79 1.96 3daaA1 LYS 19 HG2 0.03 -0.09 0.06 -0.04 1.46 1.43 3daaA1 LYS 19 HG3 0.05 0.03 -0.23 -0.04 1.46 1.28 3daaA1 LYS 19 HD2 0.04 0.03 -0.02 -0.04 1.69 1.70 3daaA1 LYS 19 HD3 0.03 0.02 0.02 -0.04 1.68 1.70 3daaA1 LYS 19 HE2 0.03 -0.00 -0.04 -0.04 2.99 2.93 3daaA1 LYS 19 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 3daaA1 GLU 20 H 0.06 -0.02 -0.48 -0.55 8.60 7.61 3daaA1 GLU 20 HA 0.07 0.27 0.80 -0.75 4.29 4.68 3daaA1 GLU 20 HB2 0.05 -0.06 -0.05 -0.04 2.09 1.99 3daaA1 GLU 20 HB3 0.07 0.20 0.10 -0.04 1.99 2.31 3daaA1 GLU 20 HG2 0.04 0.09 -0.05 -0.04 2.34 2.37 3daaA1 GLU 20 HG3 0.04 -0.06 -0.15 -0.04 2.34 2.14 3daaA1 ASP 21 H 0.09 0.55 -0.31 -0.55 8.40 8.18 3daaA1 ASP 21 HA 0.08 0.07 0.39 -0.75 4.63 4.42 3daaA1 ASP 21 HB2 0.06 0.05 0.15 -0.04 2.71 2.93 3daaA1 ASP 21 HB3 0.10 -0.01 0.11 -0.04 2.70 2.85 3daaA1 ARG 22 H 0.11 0.71 0.30 -0.55 8.46 9.02 3daaA1 ARG 22 HA 0.29 0.10 0.49 -0.75 4.34 4.46 3daaA1 ARG 22 HB2 0.09 -0.08 0.21 -0.04 1.90 2.08 3daaA1 ARG 22 HB3 0.17 -0.02 0.16 -0.04 1.80 2.07 3daaA1 ARG 22 HG2 0.25 0.00 0.06 -0.04 1.67 1.93 3daaA1 ARG 22 HG3 0.12 0.16 0.16 -0.04 1.67 2.07 3daaA1 ARG 22 HD2 0.02 0.06 -0.05 -0.04 3.22 3.21 3daaA1 ARG 22 HD3 0.00 -0.05 -0.07 -0.04 3.22 3.06 3daaA1 GLY 23 H 0.12 0.08 -0.38 -0.55 8.43 7.71 3daaA1 GLY 23 HA2 0.10 -0.02 0.37 -0.51 4.01 3.95 3daaA1 GLY 23 HA3 0.11 0.10 0.14 -0.51 4.01 3.85 3daaA1 TYR 24 H 0.19 0.37 -0.35 -0.55 8.29 7.95 3daaA1 TYR 24 HA -0.03 0.15 0.63 -0.75 4.56 4.56 3daaA1 TYR 24 HB2 0.00 -0.12 -0.02 -0.04 3.06 2.88 3daaA1 TYR 24 HB3 -0.02 0.20 0.02 -0.04 2.98 3.13 3daaA1 TYR 24 HD2 -0.03 0.09 0.01 -0.04 7.15 7.17 3daaA1 TYR 24 HE2 -0.04 -0.02 -0.01 -0.04 6.85 6.75 3daaA1 GLN 25 H 0.01 0.12 -0.09 -0.55 8.47 7.97 3daaA1 GLN 25 HA -0.36 0.25 0.94 -0.75 4.36 4.43 3daaA1 GLN 25 HB2 -0.39 -0.01 0.02 -0.04 2.15 1.73 3daaA1 GLN 25 HB3 -0.74 -0.02 0.06 -0.04 2.02 1.27 3daaA1 GLN 25 HG2 -0.17 0.03 -0.03 -0.04 2.40 2.19 3daaA1 GLN 25 HG3 -0.01 0.08 -0.03 -0.04 2.39 2.38 3daaA1 GLN 25 HE21 -0.04 -0.08 0.01 -0.04 6.97 6.81 3daaA1 GLN 25 HE22 -0.08 0.02 0.01 -0.04 7.69 7.60 3daaA1 PHE 26 H 0.04 0.18 0.00 -0.55 8.34 8.01 3daaA1 PHE 26 HA -0.08 0.23 0.90 -0.75 4.62 4.91 3daaA1 PHE 26 HB2 -0.03 0.03 0.12 -0.04 3.15 3.22 3daaA1 PHE 26 HB3 -0.05 -0.00 0.10 -0.04 3.06 3.07 3daaA1 PHE 26 HD2 -0.10 -0.04 0.04 -0.04 7.28 7.13 3daaA1 PHE 26 HE2 -0.54 -0.04 -0.06 -0.04 7.38 6.70 3daaA1 PHE 26 HZ -0.22 -0.14 -0.29 -0.04 7.32 6.63 3daaA1 GLY 27 H 0.05 0.08 -0.12 -0.55 8.43 7.89 3daaA1 GLY 27 HA2 0.02 0.19 0.30 -0.51 4.01 4.01 3daaA1 GLY 27 HA3 -0.02 0.04 0.38 -0.51 4.01 3.90 3daaA1 ASP 28 H 0.13 0.28 -0.19 -0.55 8.40 8.06 3daaA1 ASP 28 HA 0.04 0.15 0.43 -0.75 4.63 4.50 3daaA1 ASP 28 HB2 0.11 0.07 0.02 -0.04 2.71 2.86 3daaA1 ASP 28 HB3 0.09 -0.19 0.05 -0.04 2.70 2.61 3daaA1 GLY 29 H 0.05 0.51 0.33 -0.55 8.43 8.77 3daaA1 GLY 29 HA2 0.04 0.10 0.60 -0.51 4.01 4.24 3daaA1 GLY 29 HA3 0.07 -0.01 0.38 -0.51 4.01 3.93 3daaA1 VAL 30 H 0.05 0.53 0.38 -0.55 8.24 8.65 3daaA1 VAL 30 HA 0.13 0.20 1.05 -0.75 4.13 4.75 3daaA1 VAL 30 HB -0.01 0.07 0.10 -0.04 2.12 2.25 3daaA1 VAL 30 HG13 0.05 -0.02 -0.40 -0.04 0.97 0.56 3daaA1 VAL 30 HG23 -0.02 -0.00 -0.04 -0.04 0.95 0.84 3daaA1 TYR 31 H -0.09 0.57 0.34 -0.55 8.29 8.57 3daaA1 TYR 31 HA -0.19 0.15 0.99 -0.75 4.56 4.75 3daaA1 TYR 31 HB2 -0.40 0.09 0.14 -0.04 3.06 2.84 3daaA1 TYR 31 HB3 -0.02 -0.06 -0.30 -0.04 2.98 2.57 3daaA1 TYR 31 HD2 -0.01 0.00 -0.29 -0.04 7.15 6.82 3daaA1 TYR 31 HE2 0.07 0.08 -0.17 -0.04 6.85 6.78 3daaA1 GLU 32 H -0.53 0.68 0.44 -0.55 8.60 8.65 3daaA1 GLU 32 HA -0.42 0.10 0.80 -0.75 4.29 4.01 3daaA1 GLU 32 HB2 -1.57 -0.00 -0.01 -0.04 2.09 0.47 3daaA1 GLU 32 HB3 -0.64 -0.03 -0.04 -0.04 1.99 1.23 3daaA1 GLU 32 HG2 -0.27 0.02 -0.34 -0.04 2.34 1.71 3daaA1 GLU 32 HG3 -0.10 0.08 -0.05 -0.04 2.34 2.24 3daaA1 VAL 33 H -0.26 0.23 0.21 -0.55 8.24 7.87 3daaA1 VAL 33 HA -0.10 0.34 0.99 -0.75 4.13 4.61 3daaA1 VAL 33 HB -0.03 -0.12 0.14 -0.04 2.12 2.07 3daaA1 VAL 33 HG13 -0.10 -0.00 -0.16 -0.04 0.97 0.67 3daaA1 VAL 33 HG23 0.21 0.01 -0.12 -0.04 0.95 1.01 3daaA1 VAL 34 H 0.04 0.74 0.32 -0.55 8.24 8.78 3daaA1 VAL 34 HA -0.32 0.12 0.98 -0.75 4.13 4.16 3daaA1 VAL 34 HB 0.21 -0.00 0.11 -0.04 2.12 2.40 3daaA1 VAL 34 HG13 0.13 0.05 -0.12 -0.04 0.97 0.99 3daaA1 VAL 34 HG23 0.04 -0.01 -0.13 -0.04 0.95 0.81 3daaA1 LYS 35 H 0.12 0.13 0.17 -0.55 8.42 8.29 3daaA1 LYS 35 HA 0.05 0.19 0.84 -0.75 4.32 4.65 3daaA1 LYS 35 HB2 0.11 -0.01 0.06 -0.04 1.87 1.99 3daaA1 LYS 35 HB3 0.24 -0.08 0.16 -0.04 1.79 2.07 3daaA1 LYS 35 HG2 -0.32 -0.01 0.01 -0.04 1.46 1.11 3daaA1 LYS 35 HG3 -0.73 0.04 -0.10 -0.04 1.46 0.62 3daaA1 LYS 35 HD2 -0.03 0.14 0.07 -0.04 1.69 1.83 3daaA1 LYS 35 HD3 -0.00 -0.05 -0.02 -0.04 1.68 1.57 3daaA1 LYS 35 HE2 -0.21 -0.09 -0.02 -0.04 2.99 2.64 3daaA1 LYS 35 HE3 -0.33 0.06 0.10 -0.04 2.99 2.77 3daaA1 VAL 36 H -0.09 0.80 0.38 -0.55 8.24 8.78 3daaA1 VAL 36 HA 0.08 0.23 0.93 -0.75 4.13 4.62 3daaA1 VAL 36 HB -0.02 -0.11 -0.19 -0.04 2.12 1.76 3daaA1 VAL 36 HG13 0.02 0.02 -0.50 -0.04 0.97 0.46 3daaA1 VAL 36 HG23 0.04 -0.01 -0.33 -0.04 0.95 0.62 3daaA1 TYR 37 H 0.22 0.94 0.27 -0.55 8.29 9.18 3daaA1 TYR 37 HA 0.03 0.08 1.04 -0.75 4.56 4.96 3daaA1 TYR 37 HB2 0.01 0.02 0.18 -0.04 3.06 3.24 3daaA1 TYR 37 HB3 -0.01 0.09 0.01 -0.04 2.98 3.04 3daaA1 TYR 37 HD2 0.03 0.01 -0.01 -0.04 7.15 7.13 3daaA1 TYR 37 HE2 -0.04 -0.05 -0.02 -0.04 6.85 6.70 3daaA1 ASN 38 H 0.08 0.12 0.06 -0.55 8.53 8.24 3daaA1 ASN 38 HA 0.05 -0.05 0.27 -0.75 4.76 4.28 3daaA1 ASN 38 HB2 0.07 0.17 0.04 -0.04 2.88 3.12 3daaA1 ASN 38 HB3 0.04 -0.01 0.18 -0.04 2.79 2.96 3daaA1 ASN 38 HD21 0.05 -0.02 -0.04 -0.04 7.03 6.97 3daaA1 ASN 38 HD22 0.04 0.06 -0.06 -0.04 7.74 7.74 3daaA1 GLY 39 H 0.03 0.69 -0.07 -0.55 8.43 8.54 3daaA1 GLY 39 HA2 0.01 0.15 0.23 -0.51 4.01 3.89 3daaA1 GLY 39 HA3 0.02 0.05 0.37 -0.51 4.01 3.93 3daaA1 GLU 40 H 0.09 0.35 -0.69 -0.55 8.60 7.80 3daaA1 GLU 40 HA 0.05 0.12 0.90 -0.75 4.29 4.60 3daaA1 GLU 40 HB2 0.13 0.23 0.16 -0.04 2.09 2.58 3daaA1 GLU 40 HB3 0.12 -0.06 -0.02 -0.04 1.99 2.00 3daaA1 GLU 40 HG2 0.06 0.11 -0.21 -0.04 2.34 2.26 3daaA1 GLU 40 HG3 0.07 -0.02 0.02 -0.04 2.34 2.36 3daaA1 MET 41 H 0.07 0.16 0.11 -0.55 8.47 8.27 3daaA1 MET 41 HA 0.15 0.17 0.63 -0.75 4.52 4.71 3daaA1 MET 41 HB2 0.12 -0.07 0.11 -0.04 2.15 2.27 3daaA1 MET 41 HB3 0.14 -0.01 -0.05 -0.04 2.03 2.07 3daaA1 MET 41 HG2 0.05 0.04 -0.13 -0.04 2.63 2.54 3daaA1 MET 41 HG3 -0.02 0.05 -0.04 -0.04 2.56 2.51 3daaA1 MET 41 HE3 -0.07 0.01 -0.04 -0.04 2.10 1.96 3daaA1 PHE 42 H 0.36 0.75 0.37 -0.55 8.34 9.27 3daaA1 PHE 42 HA 0.13 0.11 0.71 -0.75 4.62 4.82 3daaA1 PHE 42 HB2 0.48 0.08 0.09 -0.04 3.15 3.75 3daaA1 PHE 42 HB3 0.32 -0.03 0.18 -0.04 3.06 3.49 3daaA1 PHE 42 HD2 0.16 -0.00 0.03 -0.04 7.28 7.43 3daaA1 PHE 42 HE2 0.02 0.08 -0.09 -0.04 7.38 7.35 3daaA1 PHE 42 HZ -0.28 0.01 -0.07 -0.04 7.32 6.94 3daaA1 THR 43 H -0.28 0.26 0.19 -0.55 8.28 7.90 3daaA1 THR 43 HA -0.19 0.02 0.37 -0.75 4.39 3.83 3daaA1 THR 43 HB -0.27 -0.12 0.21 -0.04 4.32 4.10 3daaA1 THR 43 HG23 -0.88 0.04 0.04 -0.04 1.22 0.38 3daaA1 VAL 44 H 0.05 0.25 -0.33 -0.55 8.24 7.66 3daaA1 VAL 44 HA 0.20 0.11 0.35 -0.75 4.13 4.03 3daaA1 VAL 44 HB 0.15 0.07 -0.08 -0.04 2.12 2.22 3daaA1 VAL 44 HG13 0.10 0.02 -0.05 -0.04 0.97 1.01 3daaA1 VAL 44 HG23 0.20 0.00 -0.07 -0.04 0.95 1.05 3daaA1 ASN 45 H -0.03 0.12 -0.19 -0.55 8.53 7.88 3daaA1 ASN 45 HA -0.06 0.08 0.38 -0.75 4.76 4.40 3daaA1 ASN 45 HB2 -0.07 -0.02 0.06 -0.04 2.88 2.81 3daaA1 ASN 45 HB3 -0.07 0.06 -0.06 -0.04 2.79 2.69 3daaA1 ASN 45 HD21 -0.09 0.04 0.00 -0.04 7.03 6.94 3daaA1 ASN 45 HD22 -0.06 0.04 0.00 -0.04 7.74 7.67 3daaA1 GLU 46 H -0.07 0.14 -0.23 -0.55 8.60 7.90 3daaA1 GLU 46 HA -0.07 0.09 0.48 -0.75 4.29 4.03 3daaA1 GLU 46 HB2 -0.19 0.13 0.15 -0.04 2.09 2.14 3daaA1 GLU 46 HB3 -0.19 0.00 0.01 -0.04 1.99 1.77 3daaA1 GLU 46 HG2 -0.10 0.05 0.03 -0.04 2.34 2.27 3daaA1 GLU 46 HG3 -0.08 0.02 0.02 -0.04 2.34 2.25 3daaA1 HIS 47 H 0.05 0.41 -0.10 -0.55 8.41 8.23 3daaA1 HIS 47 HA -0.00 0.05 0.54 -0.75 4.63 4.46 3daaA1 HIS 47 HB2 0.10 0.07 0.16 -0.04 3.26 3.55 3daaA1 HIS 47 HB3 0.12 -0.02 -0.01 -0.04 3.20 3.24 3daaA1 HIS 47 HD2 0.02 0.21 0.03 -0.04 6.97 7.19 3daaA1 HIS 47 HE1 0.02 -0.15 0.17 -0.04 7.75 7.74 3daaA1 ILE 48 H 0.12 0.58 -0.12 -0.55 8.25 8.27 3daaA1 ILE 48 HA 0.13 0.05 0.41 -0.75 4.18 4.02 3daaA1 ILE 48 HB 0.01 0.09 0.14 -0.04 1.89 2.08 3daaA1 ILE 48 HG12 -0.05 -0.01 -0.06 -0.04 1.49 1.33 3daaA1 ILE 48 HG13 0.15 0.05 -0.00 -0.04 1.21 1.36 3daaA1 ILE 48 HG23 -0.09 -0.01 -0.11 -0.04 0.93 0.67 3daaA1 ILE 48 HD13 0.15 -0.01 -0.11 -0.04 0.88 0.87 3daaA1 ASP 49 H -0.01 0.47 -0.17 -0.55 8.40 8.14 3daaA1 ASP 49 HA -0.04 -0.01 0.39 -0.75 4.63 4.21 3daaA1 ASP 49 HB2 -0.04 0.10 0.20 -0.04 2.71 2.94 3daaA1 ASP 49 HB3 -0.03 -0.02 0.02 -0.04 2.70 2.63 3daaA1 ARG 50 H -0.00 0.46 -0.24 -0.55 8.46 8.12 3daaA1 ARG 50 HA -0.00 0.03 0.48 -0.75 4.34 4.10 3daaA1 ARG 50 HB2 -0.05 0.07 0.16 -0.04 1.90 2.03 3daaA1 ARG 50 HB3 -0.02 0.08 0.15 -0.04 1.80 1.97 3daaA1 ARG 50 HG2 -0.05 -0.02 -0.01 -0.04 1.67 1.55 3daaA1 ARG 50 HG3 -0.03 -0.01 0.11 -0.04 1.67 1.70 3daaA1 ARG 50 HD2 -0.04 0.02 0.02 -0.04 3.22 3.17 3daaA1 ARG 50 HD3 -0.06 0.04 0.03 -0.04 3.22 3.20 3daaA1 LEU 51 H 0.05 0.46 -0.20 -0.55 8.37 8.13 3daaA1 LEU 51 HA -0.06 0.04 0.34 -0.75 4.35 3.92 3daaA1 LEU 51 HB2 0.02 0.03 0.05 -0.04 1.64 1.70 3daaA1 LEU 51 HB3 0.06 0.09 0.14 -0.04 1.64 1.90 3daaA1 LEU 51 HG -0.16 -0.04 -0.22 -0.04 1.64 1.18 3daaA1 LEU 51 HD13 -0.09 0.00 -0.18 -0.04 0.93 0.62 3daaA1 LEU 51 HD23 -0.26 -0.01 -0.14 -0.04 0.89 0.44 3daaA1 TYR 52 H 0.30 0.52 -0.13 -0.55 8.29 8.43 3daaA1 TYR 52 HA -0.04 0.03 0.45 -0.75 4.56 4.24 3daaA1 TYR 52 HB2 -0.04 0.11 0.15 -0.04 3.06 3.24 3daaA1 TYR 52 HB3 -0.02 -0.02 0.05 -0.04 2.98 2.94 3daaA1 TYR 52 HD2 -0.07 0.15 0.07 -0.04 7.15 7.26 3daaA1 TYR 52 HE2 -0.20 0.04 -0.00 -0.04 6.85 6.65 3daaA1 ALA 53 H 0.08 0.42 -0.23 -0.55 8.40 8.12 3daaA1 ALA 53 HA 0.04 0.02 0.51 -0.75 4.34 4.15 3daaA1 ALA 53 HB3 0.01 0.01 0.12 -0.04 1.41 1.52 3daaA1 SER 54 H 0.00 0.79 0.03 -0.55 8.46 8.74 3daaA1 SER 54 HA 0.01 0.01 0.46 -0.75 4.49 4.22 3daaA1 SER 54 HB2 -0.03 0.14 0.17 -0.04 3.95 4.19 3daaA1 SER 54 HB3 0.01 -0.08 -0.00 -0.04 3.93 3.82 3daaA1 ALA 55 H -0.03 0.50 -0.21 -0.55 8.40 8.12 3daaA1 ALA 55 HA -0.03 -0.02 0.36 -0.75 4.34 3.90 3daaA1 ALA 55 HB3 -0.11 0.07 0.11 -0.04 1.41 1.45 3daaA1 GLU 56 H 0.01 0.62 -0.04 -0.55 8.60 8.64 3daaA1 GLU 56 HA 0.01 0.00 0.38 -0.75 4.29 3.93 3daaA1 GLU 56 HB2 0.03 0.11 0.18 -0.04 2.09 2.36 3daaA1 GLU 56 HB3 0.03 -0.06 0.04 -0.04 1.99 1.96 3daaA1 GLU 56 HG2 0.05 0.27 0.17 -0.04 2.34 2.79 3daaA1 GLU 56 HG3 0.05 -0.08 0.03 -0.04 2.34 2.30 3daaA1 LYS 57 H 0.02 0.44 -0.42 -0.55 8.42 7.90 3daaA1 LYS 57 HA 0.03 0.01 0.44 -0.75 4.32 4.04 3daaA1 LYS 57 HB2 0.03 0.16 0.15 -0.04 1.87 2.17 3daaA1 LYS 57 HB3 0.03 -0.09 0.04 -0.04 1.79 1.73 3daaA1 LYS 57 HG2 0.01 -0.06 0.03 -0.04 1.46 1.40 3daaA1 LYS 57 HG3 0.01 0.16 0.05 -0.04 1.46 1.64 3daaA1 LYS 57 HD2 0.01 -0.01 -0.08 -0.04 1.69 1.56 3daaA1 LYS 57 HD3 -0.01 -0.07 -0.07 -0.04 1.68 1.49 3daaA1 LYS 57 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.87 3daaA1 LYS 57 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.88 3daaA1 ILE 58 H 0.04 0.45 -0.33 -0.55 8.25 7.86 3daaA1 ILE 58 HA 0.14 0.17 0.87 -0.75 4.18 4.60 3daaA1 ILE 58 HB 0.11 -0.05 0.14 -0.04 1.89 2.06 3daaA1 ILE 58 HG12 0.05 0.21 0.02 -0.04 1.49 1.73 3daaA1 ILE 58 HG13 0.00 0.02 -0.10 -0.04 1.21 1.09 3daaA1 ILE 58 HG23 0.18 -0.02 -0.10 -0.04 0.93 0.95 3daaA1 ILE 58 HD13 0.05 -0.05 -0.14 -0.04 0.88 0.71 3daaA1 ARG 59 H 0.05 0.39 -0.38 -0.55 8.46 7.97 3daaA1 ARG 59 HA 0.02 0.04 0.30 -0.75 4.34 3.94 3daaA1 ARG 59 HB2 0.26 0.04 -0.17 -0.04 1.90 2.00 3daaA1 ARG 59 HB3 0.11 -0.06 0.14 -0.04 1.80 1.96 3daaA1 ARG 59 HG2 0.09 -0.04 0.02 -0.04 1.67 1.71 3daaA1 ARG 59 HG3 0.10 0.14 -0.04 -0.04 1.67 1.83 3daaA1 ARG 59 HD2 0.10 -0.01 -0.04 -0.04 3.22 3.24 3daaA1 ARG 59 HD3 0.25 -0.00 -0.12 -0.04 3.22 3.31 3daaA1 ILE 60 H -0.05 0.51 -0.20 -0.55 8.25 7.95 3daaA1 ILE 60 HA -0.16 0.18 0.81 -0.75 4.18 4.26 3daaA1 ILE 60 HB -0.08 -0.09 -0.01 -0.04 1.89 1.68 3daaA1 ILE 60 HG12 -0.18 0.05 -0.09 -0.04 1.49 1.23 3daaA1 ILE 60 HG13 -0.11 0.14 -0.23 -0.04 1.21 0.97 3daaA1 ILE 60 HG23 -0.09 -0.01 -0.34 -0.04 0.93 0.45 3daaA1 ILE 60 HD13 -0.05 -0.03 -0.27 -0.04 0.88 0.49 3daaA1 THR 61 H -0.08 0.25 0.02 -0.55 8.28 7.92 3daaA1 THR 61 HA -0.04 0.10 0.75 -0.75 4.39 4.45 3daaA1 THR 61 HB -0.03 0.02 0.11 -0.04 4.32 4.39 3daaA1 THR 61 HG23 0.01 0.01 -0.19 -0.04 1.22 1.01 3daaA1 ILE 62 H -0.13 0.16 0.02 -0.55 8.25 7.75 3daaA1 ILE 62 HA -0.16 0.08 0.39 -0.75 4.18 3.74 3daaA1 ILE 62 HB -0.37 -0.02 0.12 -0.04 1.89 1.57 3daaA1 ILE 62 HG12 -0.25 0.03 -0.07 -0.04 1.49 1.15 3daaA1 ILE 62 HG13 -0.33 0.06 0.01 -0.04 1.21 0.90 3daaA1 ILE 62 HG23 -0.34 -0.03 -0.06 -0.04 0.93 0.46 3daaA1 ILE 62 HD13 -0.91 -0.01 -0.10 -0.04 0.88 -0.19 3daaA1 PRO 63 HA 0.01 0.09 0.42 -0.51 4.44 4.45 3daaA1 PRO 63 HB2 0.07 -0.03 -0.03 -0.04 2.28 2.25 3daaA1 PRO 63 HB3 -0.00 0.06 0.16 -0.04 2.02 2.19 3daaA1 PRO 63 HG2 -0.26 -0.06 0.01 -0.04 2.03 1.67 3daaA1 PRO 63 HG3 -0.05 0.14 0.08 -0.04 2.03 2.15 3daaA1 PRO 63 HD2 -0.19 -0.01 0.22 -0.04 3.68 3.67 3daaA1 PRO 63 HD3 -0.08 0.26 0.28 -0.04 3.65 4.07 3daaA1 TYR 64 H -0.28 0.13 -0.31 -0.55 8.29 7.27 3daaA1 TYR 64 HA 0.07 0.20 0.75 -0.75 4.56 4.83 3daaA1 TYR 64 HB2 0.07 -0.09 0.05 -0.04 3.06 3.05 3daaA1 TYR 64 HB3 0.03 0.08 -0.03 -0.04 2.98 3.03 3daaA1 TYR 64 HD2 0.09 0.02 -0.29 -0.04 7.15 6.93 3daaA1 TYR 64 HE2 -0.34 -0.04 -0.28 -0.04 6.85 6.15 3daaA1 THR 65 H 0.25 0.11 0.10 -0.55 8.28 8.19 3daaA1 THR 65 HA 0.27 0.25 0.62 -0.75 4.39 4.77 3daaA1 THR 65 HB 0.07 -0.08 0.12 -0.04 4.32 4.39 3daaA1 THR 65 HG23 0.10 0.05 -0.01 -0.04 1.22 1.32 3daaA1 LYS 66 H -0.10 0.23 0.15 -0.55 8.42 8.15 3daaA1 LYS 66 HA -0.04 0.10 0.35 -0.75 4.32 3.98 3daaA1 LYS 66 HB2 -0.17 -0.02 0.12 -0.04 1.87 1.76 3daaA1 LYS 66 HB3 -0.17 0.02 -0.06 -0.04 1.79 1.54 3daaA1 LYS 66 HG2 -1.07 0.03 0.00 -0.04 1.46 0.39 3daaA1 LYS 66 HG3 -0.99 0.03 0.10 -0.04 1.46 0.55 3daaA1 LYS 66 HD2 -0.24 0.01 0.02 -0.04 1.69 1.44 3daaA1 LYS 66 HD3 -0.26 -0.01 -0.03 -0.04 1.68 1.34 3daaA1 LYS 66 HE2 -0.42 0.02 -0.04 -0.04 2.99 2.52 3daaA1 LYS 66 HE3 -0.38 0.03 0.02 -0.04 2.99 2.61 3daaA1 ASP 67 H 0.04 0.12 -0.17 -0.55 8.40 7.85 3daaA1 ASP 67 HA 0.09 0.07 0.42 -0.75 4.63 4.45 3daaA1 ASP 67 HB2 0.05 0.07 0.02 -0.04 2.71 2.80 3daaA1 ASP 67 HB3 0.03 0.03 0.08 -0.04 2.70 2.80 3daaA1 LYS 68 H 0.14 0.20 -0.28 -0.55 8.42 7.93 3daaA1 LYS 68 HA 0.00 0.06 0.38 -0.75 4.32 4.01 3daaA1 LYS 68 HB2 0.03 -0.05 0.07 -0.04 1.87 1.88 3daaA1 LYS 68 HB3 0.21 0.18 0.05 -0.04 1.79 2.19 3daaA1 LYS 68 HG2 -0.36 -0.00 -0.04 -0.04 1.46 1.01 3daaA1 LYS 68 HG3 -0.52 0.02 -0.20 -0.04 1.46 0.73 3daaA1 LYS 68 HD2 -0.15 -0.04 0.05 -0.04 1.69 1.51 3daaA1 LYS 68 HD3 -0.11 -0.01 0.01 -0.04 1.68 1.53 3daaA1 LYS 68 HE2 -0.33 0.00 -0.00 -0.04 2.99 2.63 3daaA1 LYS 68 HE3 -0.36 0.04 0.00 -0.04 2.99 2.63 3daaA1 PHE 69 H 0.41 0.32 -0.25 -0.55 8.34 8.26 3daaA1 PHE 69 HA 0.28 0.09 0.37 -0.75 4.62 4.60 3daaA1 PHE 69 HB2 0.41 0.04 -0.06 -0.04 3.15 3.50 3daaA1 PHE 69 HB3 0.22 0.01 0.02 -0.04 3.06 3.26 3daaA1 PHE 69 HD2 0.03 -0.01 -0.17 -0.04 7.28 7.10 3daaA1 PHE 69 HE2 -0.33 0.00 -0.12 -0.04 7.38 6.89 3daaA1 PHE 69 HZ 0.17 0.02 -0.14 -0.04 7.32 7.33 3daaA1 HIS 70 H 0.32 0.60 -0.06 -0.55 8.41 8.72 3daaA1 HIS 70 HA 0.13 0.01 0.37 -0.75 4.63 4.38 3daaA1 HIS 70 HB2 0.08 -0.02 0.06 -0.04 3.26 3.34 3daaA1 HIS 70 HB3 0.07 0.12 0.12 -0.04 3.20 3.47 3daaA1 HIS 70 HD2 0.04 0.03 -0.07 -0.04 6.97 6.92 3daaA1 HIS 70 HE1 0.14 -0.00 -0.03 -0.04 7.75 7.82 3daaA1 GLN 71 H 0.08 0.44 -0.22 -0.55 8.47 8.22 3daaA1 GLN 71 HA -0.14 0.02 0.41 -0.75 4.36 3.90 3daaA1 GLN 71 HB2 -0.01 0.07 0.12 -0.04 2.15 2.29 3daaA1 GLN 71 HB3 -0.04 0.12 0.12 -0.04 2.02 2.18 3daaA1 GLN 71 HG2 -0.07 -0.00 -0.14 -0.04 2.40 2.15 3daaA1 GLN 71 HG3 -0.08 -0.03 0.03 -0.04 2.39 2.27 3daaA1 GLN 71 HE21 -0.05 -0.01 -0.02 -0.04 6.97 6.85 3daaA1 GLN 71 HE22 -0.06 -0.00 -0.02 -0.04 7.69 7.57 3daaA1 LEU 72 H -0.06 0.48 -0.25 -0.55 8.37 8.00 3daaA1 LEU 72 HA -0.09 0.03 0.40 -0.75 4.35 3.94 3daaA1 LEU 72 HB2 -0.22 0.11 0.11 -0.04 1.64 1.60 3daaA1 LEU 72 HB3 -0.17 -0.04 -0.09 -0.04 1.64 1.30 3daaA1 LEU 72 HG -0.24 0.08 0.04 -0.04 1.64 1.48 3daaA1 LEU 72 HD13 -0.54 -0.01 -0.07 -0.04 0.93 0.27 3daaA1 LEU 72 HD23 -0.14 -0.00 -0.10 -0.04 0.89 0.60 3daaA1 LEU 73 H -0.02 0.48 -0.22 -0.55 8.37 8.06 3daaA1 LEU 73 HA -0.05 0.04 0.42 -0.75 4.35 4.01 3daaA1 LEU 73 HB2 0.02 0.09 0.11 -0.04 1.64 1.82 3daaA1 LEU 73 HB3 -0.04 -0.07 -0.05 -0.04 1.64 1.45 3daaA1 LEU 73 HG 0.14 0.25 -0.03 -0.04 1.64 1.96 3daaA1 LEU 73 HD13 -0.30 -0.03 -0.11 -0.04 0.93 0.44 3daaA1 LEU 73 HD23 -0.25 -0.01 -0.11 -0.04 0.89 0.47 3daaA1 HIS 74 H -0.04 0.55 -0.19 -0.55 8.41 8.18 3daaA1 HIS 74 HA -0.08 0.01 0.41 -0.75 4.63 4.21 3daaA1 HIS 74 HB2 -0.38 0.17 0.16 -0.04 3.26 3.17 3daaA1 HIS 74 HB3 -0.15 0.07 0.09 -0.04 3.20 3.17 3daaA1 HIS 74 HD2 -0.20 -0.04 -0.00 -0.04 6.97 6.68 3daaA1 HIS 74 HE1 -0.01 0.02 0.01 -0.04 7.75 7.73 3daaA1 GLU 75 H 0.01 0.47 -0.18 -0.55 8.60 8.35 3daaA1 GLU 75 HA 0.03 0.05 0.47 -0.75 4.29 4.09 3daaA1 GLU 75 HB2 -0.03 0.06 0.08 -0.04 2.09 2.17 3daaA1 GLU 75 HB3 -0.04 0.07 -0.02 -0.04 1.99 1.96 3daaA1 GLU 75 HG2 -0.06 -0.06 0.06 -0.04 2.34 2.24 3daaA1 GLU 75 HG3 -0.03 -0.01 0.03 -0.04 2.34 2.28 3daaA1 LEU 76 H -0.02 0.35 -0.42 -0.55 8.37 7.73 3daaA1 LEU 76 HA 0.01 0.04 0.35 -0.75 4.35 4.00 3daaA1 LEU 76 HB2 0.01 0.13 0.05 -0.04 1.64 1.78 3daaA1 LEU 76 HB3 0.01 0.09 0.05 -0.04 1.64 1.75 3daaA1 LEU 76 HG 0.07 -0.05 -0.27 -0.04 1.64 1.35 3daaA1 LEU 76 HD13 0.11 0.04 -0.14 -0.04 0.93 0.89 3daaA1 LEU 76 HD23 0.09 -0.02 -0.25 -0.04 0.89 0.67 3daaA1 VAL 77 H -0.03 0.44 -0.22 -0.55 8.24 7.89 3daaA1 VAL 77 HA 0.00 -0.01 0.37 -0.75 4.13 3.74 3daaA1 VAL 77 HB -0.10 0.15 0.09 -0.04 2.12 2.22 3daaA1 VAL 77 HG13 -0.03 -0.01 -0.15 -0.04 0.97 0.74 3daaA1 VAL 77 HG23 -0.04 0.07 -0.03 -0.04 0.95 0.91 3daaA1 GLU 78 H -0.02 0.36 -0.18 -0.55 8.60 8.21 3daaA1 GLU 78 HA -0.00 0.06 0.40 -0.75 4.29 3.99 3daaA1 GLU 78 HB2 0.03 0.06 0.12 -0.04 2.09 2.26 3daaA1 GLU 78 HB3 -0.00 0.06 0.11 -0.04 1.99 2.11 3daaA1 GLU 78 HG2 0.01 -0.01 0.05 -0.04 2.34 2.34 3daaA1 GLU 78 HG3 0.02 -0.02 0.00 -0.04 2.34 2.30 3daaA1 LYS 79 H -0.04 0.53 -0.26 -0.55 8.42 8.10 3daaA1 LYS 79 HA -0.12 0.03 0.42 -0.75 4.32 3.90 3daaA1 LYS 79 HB2 -0.09 0.16 0.16 -0.04 1.87 2.06 3daaA1 LYS 79 HB3 -0.29 -0.06 -0.08 -0.04 1.79 1.31 3daaA1 LYS 79 HG2 -0.17 -0.03 0.01 -0.04 1.46 1.22 3daaA1 LYS 79 HG3 -0.24 -0.05 -0.05 -0.04 1.46 1.08 3daaA1 LYS 79 HD2 -1.28 -0.02 -0.04 -0.04 1.69 0.30 3daaA1 LYS 79 HD3 -0.40 0.01 0.03 -0.04 1.68 1.27 3daaA1 LYS 79 HE2 -0.21 -0.01 -0.02 -0.04 2.99 2.70 3daaA1 LYS 79 HE3 -0.33 -0.00 -0.04 -0.04 2.99 2.58 3daaA1 ASN 80 H 0.03 0.35 -0.33 -0.55 8.53 8.03 3daaA1 ASN 80 HA 0.13 0.11 0.73 -0.75 4.76 4.98 3daaA1 ASN 80 HB2 0.05 0.07 0.10 -0.04 2.88 3.06 3daaA1 ASN 80 HB3 0.06 -0.08 0.06 -0.04 2.79 2.80 3daaA1 ASN 80 HD21 0.16 0.27 0.11 -0.04 7.03 7.53 3daaA1 ASN 80 HD22 0.09 0.44 0.07 -0.04 7.74 8.30 3daaA1 GLU 81 H 0.02 0.23 -0.50 -0.55 8.60 7.80 3daaA1 GLU 81 HA 0.01 0.05 0.26 -0.75 4.29 3.86 3daaA1 GLU 81 HB2 0.03 0.11 -0.04 -0.04 2.09 2.15 3daaA1 GLU 81 HB3 0.02 -0.08 0.13 -0.04 1.99 2.01 3daaA1 GLU 81 HG2 0.01 0.04 -0.01 -0.04 2.34 2.35 3daaA1 GLU 81 HG3 0.03 0.07 -0.34 -0.04 2.34 2.05 3daaA1 LEU 82 H 0.01 0.37 -0.18 -0.55 8.37 8.03 3daaA1 LEU 82 HA 0.00 0.02 0.37 -0.75 4.35 4.00 3daaA1 LEU 82 HB2 0.01 0.02 -0.09 -0.04 1.64 1.54 3daaA1 LEU 82 HB3 -0.00 -0.01 -0.02 -0.04 1.64 1.57 3daaA1 LEU 82 HG -0.01 -0.02 -0.58 -0.04 1.64 0.98 3daaA1 LEU 82 HD13 -0.04 -0.01 -0.31 -0.04 0.93 0.53 3daaA1 LEU 82 HD23 -0.01 -0.02 -0.26 -0.04 0.89 0.56 3daaA1 ASN 83 H 0.00 0.11 0.10 -0.55 8.53 8.19 3daaA1 ASN 83 HA 0.01 0.17 0.70 -0.75 4.76 4.89 3daaA1 ASN 83 HB2 0.01 0.13 0.05 -0.04 2.88 3.03 3daaA1 ASN 83 HB3 0.01 -0.08 0.22 -0.04 2.79 2.90 3daaA1 ASN 83 HD21 0.02 0.01 -0.00 -0.04 7.03 7.02 3daaA1 ASN 83 HD22 0.02 0.01 0.04 -0.04 7.74 7.76 3daaA1 THR 84 H -0.00 0.20 0.14 -0.55 8.28 8.07 3daaA1 THR 84 HA -0.03 0.34 0.98 -0.75 4.39 4.92 3daaA1 THR 84 HB 0.01 -0.04 0.15 -0.04 4.32 4.41 3daaA1 THR 84 HG23 -0.03 0.09 0.09 -0.04 1.22 1.32 3daaA1 GLY 85 H -0.08 0.50 0.27 -0.55 8.43 8.57 3daaA1 GLY 85 HA2 -0.01 0.37 0.56 -0.51 4.01 4.42 3daaA1 GLY 85 HA3 -0.07 0.20 0.82 -0.51 4.01 4.45 3daaA1 HIS 86 H -0.31 0.56 0.36 -0.55 8.41 8.46 3daaA1 HIS 86 HA -0.01 0.13 0.94 -0.75 4.63 4.94 3daaA1 HIS 86 HB2 0.01 -0.02 -0.06 -0.04 3.26 3.16 3daaA1 HIS 86 HB3 -0.00 0.02 -0.25 -0.04 3.20 2.93 3daaA1 HIS 86 HD2 0.02 -0.02 -0.53 -0.04 6.97 6.39 3daaA1 HIS 86 HE1 0.02 0.03 -0.11 -0.04 7.75 7.65 3daaA1 ILE 87 H 0.18 0.68 0.37 -0.55 8.25 8.92 3daaA1 ILE 87 HA 0.08 0.28 1.09 -0.75 4.18 4.88 3daaA1 ILE 87 HB 0.26 -0.13 0.11 -0.04 1.89 2.09 3daaA1 ILE 87 HG12 0.06 0.04 -0.17 -0.04 1.49 1.37 3daaA1 ILE 87 HG13 0.08 -0.01 -0.16 -0.04 1.21 1.08 3daaA1 ILE 87 HG23 0.17 0.01 -0.16 -0.04 0.93 0.92 3daaA1 ILE 87 HD13 0.05 -0.01 -0.11 -0.04 0.88 0.77 3daaA1 TYR 88 H 0.02 0.69 0.35 -0.55 8.29 8.80 3daaA1 TYR 88 HA -0.03 0.22 1.12 -0.75 4.56 5.12 3daaA1 TYR 88 HB2 -0.11 -0.03 0.01 -0.04 3.06 2.88 3daaA1 TYR 88 HB3 -0.73 -0.01 0.12 -0.04 2.98 2.32 3daaA1 TYR 88 HD2 -0.06 -0.05 -0.13 -0.04 7.15 6.87 3daaA1 TYR 88 HE2 -0.08 -0.03 -0.15 -0.04 6.85 6.54 3daaA1 PHE 89 H -0.81 0.57 0.35 -0.55 8.34 7.90 3daaA1 PHE 89 HA -0.12 0.31 0.94 -0.75 4.62 5.00 3daaA1 PHE 89 HB2 0.20 0.05 0.09 -0.04 3.15 3.44 3daaA1 PHE 89 HB3 0.11 -0.01 0.07 -0.04 3.06 3.19 3daaA1 PHE 89 HD2 0.04 0.00 -0.35 -0.04 7.28 6.93 3daaA1 PHE 89 HE2 -0.10 -0.01 -0.16 -0.04 7.38 7.06 3daaA1 PHE 89 HZ 0.01 -0.05 -0.21 -0.04 7.32 7.03 3daaA1 GLN 90 H 0.17 0.71 0.46 -0.55 8.47 9.26 3daaA1 GLN 90 HA 0.03 0.19 0.96 -0.75 4.36 4.78 3daaA1 GLN 90 HB2 0.13 0.08 0.04 -0.04 2.15 2.36 3daaA1 GLN 90 HB3 0.01 -0.02 -0.12 -0.04 2.02 1.85 3daaA1 GLN 90 HG2 0.27 0.01 -0.05 -0.04 2.40 2.59 3daaA1 GLN 90 HG3 0.18 -0.06 -0.17 -0.04 2.39 2.30 3daaA1 GLN 90 HE21 0.13 -0.01 -0.17 -0.04 6.97 6.88 3daaA1 GLN 90 HE22 0.14 -0.04 -0.22 -0.04 7.69 7.54 3daaA1 VAL 91 H 0.08 0.63 0.34 -0.55 8.24 8.74 3daaA1 VAL 91 HA 0.10 0.43 0.99 -0.75 4.13 4.90 3daaA1 VAL 91 HB 0.11 -0.02 -0.14 -0.04 2.12 2.02 3daaA1 VAL 91 HG13 -0.03 -0.02 -0.00 -0.04 0.97 0.88 3daaA1 VAL 91 HG23 -0.02 0.02 -0.15 -0.04 0.95 0.75 3daaA1 THR 92 H 0.07 0.45 0.32 -0.55 8.28 8.56 3daaA1 THR 92 HA 0.04 0.25 1.11 -0.75 4.39 5.03 3daaA1 THR 92 HB 0.07 0.01 0.16 -0.04 4.32 4.52 3daaA1 THR 92 HG23 0.10 0.02 -0.12 -0.04 1.22 1.17 3daaA1 ARG 93 H 0.01 0.45 0.26 -0.55 8.46 8.63 3daaA1 ARG 93 HA -0.07 0.11 0.44 -0.75 4.34 4.07 3daaA1 ARG 93 HB2 -0.10 0.04 0.13 -0.04 1.90 1.93 3daaA1 ARG 93 HB3 -0.05 -0.01 0.08 -0.04 1.80 1.77 3daaA1 ARG 93 HG2 -0.14 -0.01 0.06 -0.04 1.67 1.55 3daaA1 ARG 93 HG3 -0.23 0.01 0.10 -0.04 1.67 1.51 3daaA1 ARG 93 HD2 -0.19 0.01 0.03 -0.04 3.22 3.02 3daaA1 ARG 93 HD3 -0.60 0.02 0.05 -0.04 3.22 2.65 3daaA1 GLY 94 H 0.03 -0.14 -0.18 -0.55 8.43 7.60 3daaA1 GLY 94 HA2 0.03 -0.05 0.35 -0.51 4.01 3.83 3daaA1 GLY 94 HA3 0.01 0.42 0.78 -0.51 4.01 4.71 3daaA1 THR 95 H 0.03 0.25 0.18 -0.55 8.28 8.19 3daaA1 THR 95 HA 0.06 0.25 0.91 -0.75 4.39 4.85 3daaA1 THR 95 HB 0.03 0.04 0.12 -0.04 4.32 4.48 3daaA1 THR 95 HG23 0.05 -0.01 -0.29 -0.04 1.22 0.92 3daaA1 SER 96 H 0.07 0.56 0.25 -0.55 8.46 8.79 3daaA1 SER 96 HA 0.04 0.04 0.43 -0.75 4.49 4.25 3daaA1 SER 96 HB2 0.04 0.00 0.11 -0.04 3.95 4.06 3daaA1 SER 96 HB3 0.03 0.10 -0.09 -0.04 3.93 3.94 3daaA1 PRO 97 HA 0.05 -0.06 0.46 -0.51 4.44 4.38 3daaA1 PRO 97 HB2 0.04 0.04 0.07 -0.04 2.28 2.39 3daaA1 PRO 97 HB3 0.04 0.03 0.08 -0.04 2.02 2.13 3daaA1 PRO 97 HG2 0.03 0.04 0.08 -0.04 2.03 2.14 3daaA1 PRO 97 HG3 0.03 0.01 0.08 -0.04 2.03 2.12 3daaA1 PRO 97 HD2 0.04 0.12 0.18 -0.04 3.68 3.98 3daaA1 PRO 97 HD3 0.03 0.10 0.18 -0.04 3.65 3.93 3daaA1 ARG 98 H 0.07 0.02 0.20 -0.55 8.46 8.19 3daaA1 ARG 98 HA 0.20 0.08 0.42 -0.75 4.34 4.28 3daaA1 ARG 98 HB2 0.04 0.00 0.14 -0.04 1.90 2.05 3daaA1 ARG 98 HB3 0.05 -0.05 0.14 -0.04 1.80 1.91 3daaA1 ARG 98 HG2 0.14 -0.02 -0.37 -0.04 1.67 1.38 3daaA1 ARG 98 HG3 0.08 0.02 -0.06 -0.04 1.67 1.67 3daaA1 ARG 98 HD2 -0.11 0.01 0.00 -0.04 3.22 3.08 3daaA1 ARG 98 HD3 -0.02 -0.03 -0.03 -0.04 3.22 3.10 3daaA1 ALA 99 H 0.22 0.35 0.17 -0.55 8.40 8.60 3daaA1 ALA 99 HA 0.17 -0.01 0.52 -0.75 4.34 4.27 3daaA1 ALA 99 HB3 0.07 0.03 -0.07 -0.04 1.41 1.41 3daaA1 HIS 100 H 0.32 0.08 0.11 -0.55 8.41 8.38 3daaA1 HIS 100 HA -0.52 0.07 0.41 -0.75 4.63 3.83 3daaA1 HIS 100 HB2 -0.01 -0.06 0.15 -0.04 3.26 3.30 3daaA1 HIS 100 HB3 -0.07 0.03 0.01 -0.04 3.20 3.12 3daaA1 HIS 100 HD2 0.10 0.01 0.02 -0.04 6.97 7.06 3daaA1 HIS 100 HE1 0.12 0.01 0.00 -0.04 7.75 7.84 3daaA1 GLN 101 H 0.04 -0.05 -0.11 -0.55 8.47 7.81 3daaA1 GLN 101 HA -0.05 0.05 0.36 -0.75 4.36 3.97 3daaA1 GLN 101 HB2 -0.07 -0.01 0.10 -0.04 2.15 2.13 3daaA1 GLN 101 HB3 -0.03 -0.07 0.07 -0.04 2.02 1.95 3daaA1 GLN 101 HG2 0.03 0.22 -0.35 -0.04 2.40 2.26 3daaA1 GLN 101 HG3 0.00 -0.01 -0.05 -0.04 2.39 2.29 3daaA1 GLN 101 HE21 0.04 -0.03 -0.03 -0.04 6.97 6.91 3daaA1 GLN 101 HE22 0.03 0.03 -0.06 -0.04 7.69 7.65 3daaA1 PHE 102 H -0.02 0.02 0.10 -0.55 8.34 7.89 3daaA1 PHE 102 HA -0.05 0.11 0.40 -0.75 4.62 4.32 3daaA1 PHE 102 HB2 -0.01 -0.08 0.04 -0.04 3.15 3.05 3daaA1 PHE 102 HB3 -0.01 0.11 -0.03 -0.04 3.06 3.09 3daaA1 PHE 102 HD2 -0.03 -0.00 -0.01 -0.04 7.28 7.19 3daaA1 PHE 102 HE2 -0.01 -0.03 -0.01 -0.04 7.38 7.29 3daaA1 PHE 102 HZ 0.01 0.01 -0.09 -0.04 7.32 7.21 3daaA1 PRO 103 HA 0.05 -0.01 0.40 -0.51 4.44 4.37 3daaA1 PRO 103 HB2 0.02 -0.00 0.01 -0.04 2.28 2.27 3daaA1 PRO 103 HB3 0.03 0.00 0.03 -0.04 2.02 2.05 3daaA1 PRO 103 HG2 0.00 0.01 -0.05 -0.04 2.03 1.95 3daaA1 PRO 103 HG3 0.03 0.09 -0.01 -0.04 2.03 2.10 3daaA1 PRO 103 HD2 -0.03 0.07 0.15 -0.04 3.68 3.83 3daaA1 PRO 103 HD3 0.02 0.18 0.16 -0.04 3.65 3.97 3daaA1 GLU 104 H 0.04 0.09 0.13 -0.55 8.60 8.32 3daaA1 GLU 104 HA 0.05 0.07 0.32 -0.75 4.29 3.97 3daaA1 GLU 104 HB2 0.03 -0.05 0.10 -0.04 2.09 2.12 3daaA1 GLU 104 HB3 0.03 -0.01 0.00 -0.04 1.99 1.97 3daaA1 GLU 104 HG2 0.03 0.02 0.05 -0.04 2.34 2.39 3daaA1 GLU 104 HG3 0.03 0.03 0.08 -0.04 2.34 2.45 3daaA1 ASN 105 H 0.03 0.08 -0.26 -0.55 8.53 7.83 3daaA1 ASN 105 HA 0.02 0.13 0.86 -0.75 4.76 5.01 3daaA1 ASN 105 HB2 0.02 -0.04 0.06 -0.04 2.88 2.88 3daaA1 ASN 105 HB3 0.01 0.05 -0.02 -0.04 2.79 2.79 3daaA1 ASN 105 HD21 0.02 0.01 -0.08 -0.04 7.03 6.94 3daaA1 ASN 105 HD22 0.02 -0.04 -0.04 -0.04 7.74 7.63 3daaA1 THR 106 H 0.02 0.11 0.07 -0.55 8.28 7.92 3daaA1 THR 106 HA 0.00 0.06 0.37 -0.75 4.39 4.07 3daaA1 THR 106 HB 0.01 -0.07 0.14 -0.04 4.32 4.36 3daaA1 THR 106 HG23 -0.01 0.03 -0.04 -0.04 1.22 1.15 3daaA1 VAL 107 H -0.01 0.11 0.23 -0.55 8.24 8.01 3daaA1 VAL 107 HA -0.00 0.09 0.74 -0.75 4.13 4.20 3daaA1 VAL 107 HB 0.00 -0.06 0.17 -0.04 2.12 2.18 3daaA1 VAL 107 HG13 0.01 0.02 0.03 -0.04 0.97 1.00 3daaA1 VAL 107 HG23 -0.01 -0.00 -0.19 -0.04 0.95 0.71 3daaA1 LYS 108 H -0.01 0.06 0.19 -0.55 8.42 8.10 3daaA1 LYS 108 HA -0.02 0.22 0.68 -0.75 4.32 4.45 3daaA1 LYS 108 HB2 -0.01 -0.03 0.14 -0.04 1.87 1.93 3daaA1 LYS 108 HB3 -0.02 -0.08 0.12 -0.04 1.79 1.77 3daaA1 LYS 108 HG2 -0.01 -0.08 0.02 -0.04 1.46 1.35 3daaA1 LYS 108 HG3 -0.01 0.13 0.08 -0.04 1.46 1.62 3daaA1 LYS 108 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.64 3daaA1 LYS 108 HD3 0.01 -0.04 0.03 -0.04 1.68 1.63 3daaA1 LYS 108 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 3daaA1 LYS 108 HE3 -0.00 0.01 0.09 -0.04 2.99 3.05 3daaA1 PRO 109 HA -0.01 0.03 0.15 -0.51 4.44 4.10 3daaA1 PRO 109 HB2 -0.05 -0.12 0.03 -0.04 2.28 2.10 3daaA1 PRO 109 HB3 -0.04 0.16 0.04 -0.04 2.02 2.13 3daaA1 PRO 109 HG2 -0.07 0.21 -0.01 -0.04 2.03 2.13 3daaA1 PRO 109 HG3 -0.06 0.09 0.07 -0.04 2.03 2.09 3daaA1 PRO 109 HD2 -0.03 -0.01 0.28 -0.04 3.68 3.88 3daaA1 PRO 109 HD3 -0.03 0.31 0.38 -0.04 3.65 4.27 3daaA1 VAL 110 H 0.04 0.06 0.12 -0.55 8.24 7.91 3daaA1 VAL 110 HA 0.06 0.16 0.82 -0.75 4.13 4.42 3daaA1 VAL 110 HB 0.10 -0.15 0.14 -0.04 2.12 2.17 3daaA1 VAL 110 HG13 0.23 0.01 -0.13 -0.04 0.97 1.04 3daaA1 VAL 110 HG23 0.07 0.01 0.04 -0.04 0.95 1.03 3daaA1 ILE 111 H 0.14 0.13 0.26 -0.55 8.25 8.24 3daaA1 ILE 111 HA 0.17 0.40 1.22 -0.75 4.18 5.21 3daaA1 ILE 111 HB 0.13 -0.09 0.20 -0.04 1.89 2.09 3daaA1 ILE 111 HG12 0.12 0.04 -0.07 -0.04 1.49 1.54 3daaA1 ILE 111 HG13 0.03 -0.05 -0.47 -0.04 1.21 0.68 3daaA1 ILE 111 HG23 0.14 0.02 -0.15 -0.04 0.93 0.90 3daaA1 ILE 111 HD13 -0.21 -0.01 -0.09 -0.04 0.88 0.53 3daaA1 ILE 112 H 0.23 0.63 0.38 -0.55 8.25 8.93 3daaA1 ILE 112 HA 0.24 0.40 1.00 -0.75 4.18 5.07 3daaA1 ILE 112 HB 0.24 -0.07 0.06 -0.04 1.89 2.08 3daaA1 ILE 112 HG12 0.23 -0.09 -0.46 -0.04 1.49 1.12 3daaA1 ILE 112 HG13 0.12 -0.05 -0.13 -0.04 1.21 1.11 3daaA1 ILE 112 HG23 0.27 0.00 -0.18 -0.04 0.93 0.98 3daaA1 ILE 112 HD13 -0.03 0.04 0.03 -0.04 0.88 0.88 3daaA1 GLY 113 H 0.24 0.52 0.32 -0.55 8.43 8.96 3daaA1 GLY 113 HA2 0.29 0.34 1.07 -0.51 4.01 5.20 3daaA1 GLY 113 HA3 0.22 -0.04 0.41 -0.51 4.01 4.09 3daaA1 TYR 114 H 0.08 0.63 0.42 -0.55 8.29 8.87 3daaA1 TYR 114 HA 0.10 0.18 0.77 -0.75 4.56 4.86 3daaA1 TYR 114 HB2 0.06 0.04 0.21 -0.04 3.06 3.33 3daaA1 TYR 114 HB3 0.07 0.01 -0.02 -0.04 2.98 3.00 3daaA1 TYR 114 HD2 0.12 0.06 -0.15 -0.04 7.15 7.14 3daaA1 TYR 114 HE2 0.10 -0.01 -0.11 -0.04 6.85 6.79 3daaA1 THR 115 H 0.21 0.22 0.23 -0.55 8.28 8.40 3daaA1 THR 115 HA -0.02 0.28 1.26 -0.75 4.39 5.16 3daaA1 THR 115 HB -0.01 -0.05 0.05 -0.04 4.32 4.27 3daaA1 THR 115 HG23 0.05 -0.01 -0.21 -0.04 1.22 1.02 3daaA1 LYS 116 H -0.18 0.38 0.25 -0.55 8.42 8.31 3daaA1 LYS 116 HA -0.04 0.09 0.68 -0.75 4.32 4.30 3daaA1 LYS 116 HB2 -0.10 0.05 -0.30 -0.04 1.87 1.49 3daaA1 LYS 116 HB3 -0.66 -0.08 -0.01 -0.04 1.79 1.00 3daaA1 LYS 116 HG2 -0.05 0.19 -0.10 -0.04 1.46 1.46 3daaA1 LYS 116 HG3 0.01 0.01 0.07 -0.04 1.46 1.51 3daaA1 LYS 116 HD2 0.12 -0.04 -0.08 -0.04 1.69 1.65 3daaA1 LYS 116 HD3 0.11 -0.03 -0.12 -0.04 1.68 1.60 3daaA1 LYS 116 HE2 0.06 -0.02 -0.01 -0.04 2.99 2.98 3daaA1 LYS 116 HE3 0.09 -0.04 -0.03 -0.04 2.99 2.97 3daaA1 GLU 117 H -0.03 0.17 0.16 -0.55 8.60 8.35 3daaA1 GLU 117 HA -0.04 0.08 0.62 -0.75 4.29 4.20 3daaA1 GLU 117 HB2 -0.01 -0.01 0.22 -0.04 2.09 2.25 3daaA1 GLU 117 HB3 -0.00 0.04 0.07 -0.04 1.99 2.05 3daaA1 GLU 117 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.30 3daaA1 GLU 117 HG3 0.00 0.05 0.07 -0.04 2.34 2.42 3daaA1 ASN 118 H -0.02 0.58 0.52 -0.55 8.53 9.07 3daaA1 ASN 118 HA 0.03 0.08 0.59 -0.75 4.76 4.70 3daaA1 ASN 118 HB2 0.05 0.03 -0.36 -0.04 2.88 2.55 3daaA1 ASN 118 HB3 0.11 -0.08 0.05 -0.04 2.79 2.83 3daaA1 ASN 118 HD21 0.10 -0.04 -0.05 -0.04 7.03 7.00 3daaA1 ASN 118 HD22 0.16 -0.08 -0.08 -0.04 7.74 7.71 3daaA1 PRO 119 HA 0.02 0.05 0.54 -0.51 4.44 4.53 3daaA1 PRO 119 HB2 0.03 0.07 0.13 -0.04 2.28 2.47 3daaA1 PRO 119 HB3 0.02 -0.00 0.15 -0.04 2.02 2.15 3daaA1 PRO 119 HG2 0.03 0.05 -0.01 -0.04 2.03 2.06 3daaA1 PRO 119 HG3 0.02 0.02 0.07 -0.04 2.03 2.10 3daaA1 PRO 119 HD2 0.03 0.11 0.21 -0.04 3.68 3.99 3daaA1 PRO 119 HD3 0.02 0.11 0.11 -0.04 3.65 3.85 3daaA1 ARG 120 H 0.04 0.05 0.18 -0.55 8.46 8.18 3daaA1 ARG 120 HA 0.06 0.21 0.53 -0.75 4.34 4.39 3daaA1 ARG 120 HB2 0.07 -0.08 0.09 -0.04 1.90 1.94 3daaA1 ARG 120 HB3 0.10 0.06 0.03 -0.04 1.80 1.94 3daaA1 ARG 120 HG2 0.19 0.07 0.04 -0.04 1.67 1.93 3daaA1 ARG 120 HG3 0.10 -0.07 0.11 -0.04 1.67 1.78 3daaA1 ARG 120 HD2 0.31 0.03 0.02 -0.04 3.22 3.54 3daaA1 ARG 120 HD3 0.12 -0.03 0.03 -0.04 3.22 3.30 3daaA1 PRO 121 HA 0.01 0.10 0.50 -0.51 4.44 4.54 3daaA1 PRO 121 HB2 -0.05 -0.09 0.19 -0.04 2.28 2.29 3daaA1 PRO 121 HB3 0.04 0.09 0.09 -0.04 2.02 2.19 3daaA1 PRO 121 HG2 0.01 -0.01 -0.02 -0.04 2.03 1.97 3daaA1 PRO 121 HG3 0.05 0.12 0.12 -0.04 2.03 2.28 3daaA1 PRO 121 HD2 0.07 0.04 0.10 -0.04 3.68 3.84 3daaA1 PRO 121 HD3 0.06 0.31 0.22 -0.04 3.65 4.20 3daaA1 LEU 122 H 0.01 0.58 -0.21 -0.55 8.37 8.21 3daaA1 LEU 122 HA -0.01 0.07 0.24 -0.75 4.35 3.90 3daaA1 LEU 122 HB2 0.00 -0.00 0.10 -0.04 1.64 1.70 3daaA1 LEU 122 HB3 -0.00 0.03 -0.00 -0.04 1.64 1.63 3daaA1 LEU 122 HG 0.02 0.09 -0.01 -0.04 1.64 1.70 3daaA1 LEU 122 HD13 0.02 0.01 0.02 -0.04 0.93 0.93 3daaA1 LEU 122 HD23 0.02 0.00 -0.07 -0.04 0.89 0.81 3daaA1 GLU 123 H -0.02 0.13 -0.08 -0.55 8.60 8.08 3daaA1 GLU 123 HA -0.03 0.09 0.45 -0.75 4.29 4.05 3daaA1 GLU 123 HB2 -0.02 0.01 0.10 -0.04 2.09 2.14 3daaA1 GLU 123 HB3 -0.03 -0.01 0.06 -0.04 1.99 1.97 3daaA1 GLU 123 HG2 -0.04 0.05 -0.13 -0.04 2.34 2.18 3daaA1 GLU 123 HG3 -0.02 0.00 0.07 -0.04 2.34 2.35 3daaA1 ASN 124 H -0.07 0.12 -0.24 -0.55 8.53 7.80 3daaA1 ASN 124 HA -0.12 0.13 0.41 -0.75 4.76 4.43 3daaA1 ASN 124 HB2 -0.16 0.13 0.11 -0.04 2.88 2.92 3daaA1 ASN 124 HB3 -0.26 -0.00 -0.07 -0.04 2.79 2.41 3daaA1 ASN 124 HD21 -0.41 0.01 -0.03 -0.04 7.03 6.56 3daaA1 ASN 124 HD22 -0.48 0.02 -0.02 -0.04 7.74 7.23 3daaA1 LEU 125 H -0.06 0.44 -0.09 -0.55 8.37 8.11 3daaA1 LEU 125 HA -0.07 0.11 0.51 -0.75 4.35 4.15 3daaA1 LEU 125 HB2 -0.03 0.03 0.05 -0.04 1.64 1.65 3daaA1 LEU 125 HB3 -0.05 -0.02 0.04 -0.04 1.64 1.57 3daaA1 LEU 125 HG -0.03 0.28 -0.08 -0.04 1.64 1.76 3daaA1 LEU 125 HD13 0.01 -0.05 -0.19 -0.04 0.93 0.66 3daaA1 LEU 125 HD23 -0.07 0.01 -0.11 -0.04 0.89 0.68 3daaA1 GLU 126 H -0.04 0.30 -0.29 -0.55 8.60 8.03 3daaA1 GLU 126 HA -0.03 0.07 0.64 -0.75 4.29 4.22 3daaA1 GLU 126 HB2 -0.02 -0.07 0.07 -0.04 2.09 2.03 3daaA1 GLU 126 HB3 -0.03 0.12 0.22 -0.04 1.99 2.26 3daaA1 GLU 126 HG2 -0.02 -0.08 -0.00 -0.04 2.34 2.20 3daaA1 GLU 126 HG3 -0.02 0.08 -0.21 -0.04 2.34 2.15 3daaA1 LYS 127 H -0.04 0.55 0.14 -0.55 8.42 8.52 3daaA1 LYS 127 HA -0.02 0.08 0.65 -0.75 4.32 4.27 3daaA1 LYS 127 HB2 -0.03 -0.09 0.15 -0.04 1.87 1.86 3daaA1 LYS 127 HB3 -0.04 0.10 0.10 -0.04 1.79 1.91 3daaA1 LYS 127 HG2 -0.02 0.02 0.10 -0.04 1.46 1.52 3daaA1 LYS 127 HG3 -0.02 -0.07 0.06 -0.04 1.46 1.39 3daaA1 LYS 127 HD2 -0.03 0.08 -0.03 -0.04 1.69 1.68 3daaA1 LYS 127 HD3 -0.02 -0.05 0.01 -0.04 1.68 1.57 3daaA1 LYS 127 HE2 -0.02 -0.05 0.02 -0.04 2.99 2.90 3daaA1 LYS 127 HE3 -0.03 0.05 0.02 -0.04 2.99 2.99 3daaA1 GLY 128 H -0.05 0.41 0.04 -0.55 8.43 8.28 3daaA1 GLY 128 HA2 -0.03 0.18 0.43 -0.51 4.01 4.08 3daaA1 GLY 128 HA3 -0.01 0.02 0.56 -0.51 4.01 4.07 3daaA1 VAL 129 H -0.01 0.44 0.39 -0.55 8.24 8.52 3daaA1 VAL 129 HA -0.03 0.23 0.90 -0.75 4.13 4.48 3daaA1 VAL 129 HB 0.02 -0.08 0.18 -0.04 2.12 2.20 3daaA1 VAL 129 HG13 -0.31 0.01 -0.20 -0.04 0.97 0.43 3daaA1 VAL 129 HG23 0.06 0.03 -0.17 -0.04 0.95 0.83 3daaA1 LYS 130 H 0.02 0.18 0.25 -0.55 8.42 8.32 3daaA1 LYS 130 HA 0.00 0.21 0.93 -0.75 4.32 4.71 3daaA1 LYS 130 HB2 0.01 0.05 0.16 -0.04 1.87 2.05 3daaA1 LYS 130 HB3 -0.00 0.00 0.03 -0.04 1.79 1.77 3daaA1 LYS 130 HG2 -0.00 -0.01 -0.06 -0.04 1.46 1.34 3daaA1 LYS 130 HG3 0.00 -0.00 0.02 -0.04 1.46 1.44 3daaA1 LYS 130 HD2 0.00 0.15 -0.01 -0.04 1.69 1.79 3daaA1 LYS 130 HD3 -0.00 -0.08 -0.05 -0.04 1.68 1.51 3daaA1 LYS 130 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.89 3daaA1 LYS 130 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.95 3daaA1 ALA 131 H -0.04 0.74 0.49 -0.55 8.40 9.05 3daaA1 ALA 131 HA 0.01 0.16 0.96 -0.75 4.34 4.70 3daaA1 ALA 131 HB3 -0.05 -0.01 -0.05 -0.04 1.41 1.26 3daaA1 THR 132 H -0.07 0.43 0.34 -0.55 8.28 8.42 3daaA1 THR 132 HA -0.17 0.06 0.80 -0.75 4.39 4.33 3daaA1 THR 132 HB -0.02 0.06 -0.13 -0.04 4.32 4.19 3daaA1 THR 132 HG23 0.01 0.02 -0.10 -0.04 1.22 1.11 3daaA1 PHE 133 H -0.03 0.15 0.12 -0.55 8.34 8.03 3daaA1 PHE 133 HA 0.09 0.27 0.73 -0.75 4.62 4.96 3daaA1 PHE 133 HB2 0.02 0.00 0.10 -0.04 3.15 3.23 3daaA1 PHE 133 HB3 0.09 -0.02 -0.05 -0.04 3.06 3.03 3daaA1 PHE 133 HD2 0.00 0.11 -0.05 -0.04 7.28 7.30 3daaA1 PHE 133 HE2 -0.01 0.05 -0.11 -0.04 7.38 7.27 3daaA1 PHE 133 HZ 0.00 0.07 -0.07 -0.04 7.32 7.28 3daaA1 VAL 134 H 0.30 0.64 0.19 -0.55 8.24 8.83 3daaA1 VAL 134 HA 0.10 0.11 0.72 -0.75 4.13 4.30 3daaA1 VAL 134 HB 0.05 -0.08 -0.13 -0.04 2.12 1.92 3daaA1 VAL 134 HG13 -0.00 0.03 -0.11 -0.04 0.97 0.86 3daaA1 VAL 134 HG23 0.05 0.02 -0.31 -0.04 0.95 0.67 3daaA1 GLU 135 H -0.06 0.15 0.10 -0.55 8.60 8.24 3daaA1 GLU 135 HA -0.75 0.09 0.55 -0.75 4.29 3.43 3daaA1 GLU 135 HB2 -0.14 -0.02 0.13 -0.04 2.09 2.02 3daaA1 GLU 135 HB3 -0.08 0.00 0.13 -0.04 1.99 2.00 3daaA1 GLU 135 HG2 -0.06 0.01 -0.02 -0.04 2.34 2.22 3daaA1 GLU 135 HG3 -0.10 0.05 -0.36 -0.04 2.34 1.89 3daaA1 ASP 136 H -0.27 0.65 0.33 -0.55 8.40 8.57 3daaA1 ASP 136 HA -0.06 0.04 0.65 -0.75 4.63 4.51 3daaA1 ASP 136 HB2 -0.08 -0.12 -0.01 -0.04 2.71 2.46 3daaA1 ASP 136 HB3 -0.08 0.02 -0.03 -0.04 2.70 2.57 3daaA1 ILE 137 H -0.02 0.17 0.15 -0.55 8.25 8.00 3daaA1 ILE 137 HA -0.01 0.25 0.88 -0.75 4.18 4.55 3daaA1 ILE 137 HB -0.00 0.01 0.15 -0.04 1.89 2.01 3daaA1 ILE 137 HG12 -0.02 0.04 0.07 -0.04 1.49 1.55 3daaA1 ILE 137 HG13 -0.00 -0.05 -0.13 -0.04 1.21 0.98 3daaA1 ILE 137 HG23 -0.03 0.02 -0.19 -0.04 0.93 0.69 3daaA1 ILE 137 HD13 -0.01 0.00 -0.01 -0.04 0.88 0.82 3daaA1 ARG 138 H 0.03 -0.01 -0.12 -0.55 8.46 7.81 3daaA1 ARG 138 HA 0.09 0.04 0.44 -0.75 4.34 4.15 3daaA1 ARG 138 HB2 0.10 0.10 0.04 -0.04 1.90 2.10 3daaA1 ARG 138 HB3 0.23 -0.02 0.15 -0.04 1.80 2.12 3daaA1 ARG 138 HG2 0.05 -0.12 0.03 -0.04 1.67 1.58 3daaA1 ARG 138 HG3 0.03 -0.12 0.03 -0.04 1.67 1.57 3daaA1 ARG 138 HD2 0.09 0.08 0.03 -0.04 3.22 3.38 3daaA1 ARG 138 HD3 0.03 -0.04 -0.05 -0.04 3.22 3.13 3daaA1 TRP 139 H 0.45 0.04 0.13 -0.55 7.97 8.04 3daaA1 TRP 139 HA -0.00 0.17 0.50 -0.75 4.62 4.54 3daaA1 TRP 139 HB2 0.01 -0.03 0.18 -0.04 3.23 3.35 3daaA1 TRP 139 HB3 0.01 0.04 0.14 -0.04 3.23 3.37 3daaA1 TRP 139 HD1 0.00 -0.07 -0.03 -0.04 7.22 7.08 3daaA1 TRP 139 HE1 0.02 0.15 -0.13 -0.04 10.20 10.19 3daaA1 TRP 139 HE3 0.02 0.00 0.03 -0.04 7.59 7.60 3daaA1 TRP 139 HZ2 0.03 0.07 0.06 -0.04 7.44 7.56 3daaA1 TRP 139 HZ3 0.03 0.04 0.02 -0.04 7.13 7.18 3daaA1 TRP 139 HH2 0.04 0.05 0.03 -0.04 7.19 7.26 3daaA1 LEU 140 H -0.02 0.14 0.12 -0.55 8.37 8.06 3daaA1 LEU 140 HA -0.19 0.27 0.78 -0.75 4.35 4.45 3daaA1 LEU 140 HB2 -0.14 0.01 0.11 -0.04 1.64 1.57 3daaA1 LEU 140 HB3 -0.14 -0.00 0.19 -0.04 1.64 1.65 3daaA1 LEU 140 HG 0.00 -0.04 0.00 -0.04 1.64 1.57 3daaA1 LEU 140 HD13 -0.03 0.00 0.02 -0.04 0.93 0.88 3daaA1 LEU 140 HD23 -0.03 0.04 -0.17 -0.04 0.89 0.69 3daaA1 ARG 141 H -1.79 0.08 -0.37 -0.55 8.46 5.83 3daaA1 ARG 141 HA -0.51 0.21 0.94 -0.75 4.34 4.22 3daaA1 ARG 141 HB2 -2.75 -0.02 0.12 -0.04 1.90 -0.78 3daaA1 ARG 141 HB3 -0.69 -0.01 0.22 -0.04 1.80 1.28 3daaA1 ARG 141 HG2 -0.65 -0.07 -0.23 -0.04 1.67 0.68 3daaA1 ARG 141 HG3 -0.49 0.05 0.01 -0.04 1.67 1.19 3daaA1 ARG 141 HD2 -0.31 0.18 0.17 -0.04 3.22 3.22 3daaA1 ARG 141 HD3 -0.22 0.00 0.03 -0.04 3.22 2.99 3daaA1 CYS 142 H -0.28 0.58 -0.08 -0.55 8.50 8.17 3daaA1 CYS 142 HA 0.12 0.09 0.36 -0.75 4.58 4.40 3daaA1 CYS 142 HB2 -0.07 0.06 -0.42 -0.04 2.97 2.50 3daaA1 CYS 142 HB3 0.01 -0.10 -0.18 -0.04 2.97 2.65 3daaA1 ASP 143 H -0.14 0.00 -0.58 -0.55 8.40 7.14 3daaA1 ASP 143 HA -0.03 0.18 0.53 -0.75 4.63 4.56 3daaA1 ASP 143 HB2 -0.04 -0.04 0.01 -0.04 2.71 2.60 3daaA1 ASP 143 HB3 -0.06 0.15 -0.08 -0.04 2.70 2.67 3daaA1 ILE 144 H 0.00 0.38 -0.22 -0.55 8.25 7.86 3daaA1 ILE 144 HA 0.04 0.08 0.68 -0.75 4.18 4.23 3daaA1 ILE 144 HB 0.30 0.07 0.16 -0.04 1.89 2.37 3daaA1 ILE 144 HG12 0.03 0.04 -0.04 -0.04 1.49 1.48 3daaA1 ILE 144 HG13 -0.04 -0.11 -0.02 -0.04 1.21 1.00 3daaA1 ILE 144 HG23 0.16 -0.00 -0.13 -0.04 0.93 0.91 3daaA1 ILE 144 HD13 0.07 0.01 -0.01 -0.04 0.88 0.91 3daaA1 LYS 145 H 0.00 0.16 0.08 -0.55 8.42 8.11 3daaA1 LYS 145 HA 0.02 0.14 0.61 -0.75 4.32 4.35 3daaA1 LYS 145 HB2 -0.12 -0.01 0.12 -0.04 1.87 1.82 3daaA1 LYS 145 HB3 -0.21 0.00 0.33 -0.04 1.79 1.87 3daaA1 LYS 145 HG2 -1.04 -0.01 0.03 -0.04 1.46 0.40 3daaA1 LYS 145 HG3 -0.26 -0.00 0.03 -0.04 1.46 1.19 3daaA1 LYS 145 HD2 -0.19 -0.08 0.05 -0.04 1.69 1.43 3daaA1 LYS 145 HD3 -0.38 0.20 0.20 -0.04 1.68 1.65 3daaA1 LYS 145 HE2 -0.21 -0.14 0.08 -0.04 2.99 2.68 3daaA1 LYS 145 HE3 -0.94 0.01 -0.11 -0.04 2.99 1.91 3daaA1 SER 146 H 0.20 0.39 -0.06 -0.55 8.46 8.45 3daaA1 SER 146 HA 0.15 0.22 0.94 -0.75 4.49 5.05 3daaA1 SER 146 HB2 0.07 0.09 0.26 -0.04 3.95 4.33 3daaA1 SER 146 HB3 0.23 -0.00 0.02 -0.04 3.93 4.14 3daaA1 LEU 147 H 0.09 0.55 0.30 -0.55 8.37 8.77 3daaA1 LEU 147 HA 0.04 0.09 0.45 -0.75 4.35 4.18 3daaA1 LEU 147 HB2 0.04 0.14 0.06 -0.04 1.64 1.83 3daaA1 LEU 147 HB3 0.01 -0.04 0.10 -0.04 1.64 1.67 3daaA1 LEU 147 HG 0.13 0.08 -0.40 -0.04 1.64 1.40 3daaA1 LEU 147 HD13 0.09 -0.02 -0.21 -0.04 0.93 0.75 3daaA1 LEU 147 HD23 0.05 0.01 -0.20 -0.04 0.89 0.70 3daaA1 ASN 148 H -0.07 0.12 -0.26 -0.55 8.53 7.76 3daaA1 ASN 148 HA -0.14 0.07 0.60 -0.75 4.76 4.54 3daaA1 ASN 148 HB2 -0.49 0.01 0.19 -0.04 2.88 2.55 3daaA1 ASN 148 HB3 -0.44 -0.10 0.13 -0.04 2.79 2.34 3daaA1 ASN 148 HD21 -0.26 0.12 0.05 -0.04 7.03 6.89 3daaA1 ASN 148 HD22 -0.52 -0.10 0.05 -0.04 7.74 7.13 3daaA1 LEU 149 H -0.07 0.38 0.13 -0.55 8.37 8.26 3daaA1 LEU 149 HA -0.02 0.18 0.91 -0.75 4.35 4.67 3daaA1 LEU 149 HB2 -0.06 0.08 0.01 -0.04 1.64 1.63 3daaA1 LEU 149 HB3 -0.02 -0.07 0.14 -0.04 1.64 1.64 3daaA1 LEU 149 HG 0.03 0.00 -0.44 -0.04 1.64 1.19 3daaA1 LEU 149 HD13 -0.14 0.00 -0.06 -0.04 0.93 0.69 3daaA1 LEU 149 HD23 0.15 0.03 -0.05 -0.04 0.89 0.98 3daaA1 LEU 150 H -0.08 0.18 -0.03 -0.55 8.37 7.89 3daaA1 LEU 150 HA -0.05 0.10 0.38 -0.75 4.35 4.03 3daaA1 LEU 150 HB2 -0.07 0.06 0.11 -0.04 1.64 1.70 3daaA1 LEU 150 HB3 -0.06 0.01 0.06 -0.04 1.64 1.60 3daaA1 LEU 150 HG -0.04 -0.01 -0.08 -0.04 1.64 1.46 3daaA1 LEU 150 HD13 -0.05 -0.00 0.06 -0.04 0.93 0.90 3daaA1 LEU 150 HD23 -0.05 0.02 -0.01 -0.04 0.89 0.81 3daaA1 GLY 151 H -0.03 0.13 -0.19 -0.55 8.43 7.78 3daaA1 GLY 151 HA2 -0.02 0.11 0.38 -0.51 4.01 3.97 3daaA1 GLY 151 HA3 -0.00 0.04 0.25 -0.51 4.01 3.79 3daaA1 ALA 152 H -0.00 0.14 -0.18 -0.55 8.40 7.81 3daaA1 ALA 152 HA -0.01 -0.02 0.45 -0.75 4.34 4.01 3daaA1 ALA 152 HB3 0.01 0.07 0.16 -0.04 1.41 1.61 3daaA1 VAL 153 H -0.04 0.40 -0.25 -0.55 8.24 7.80 3daaA1 VAL 153 HA -0.07 0.05 0.47 -0.75 4.13 3.82 3daaA1 VAL 153 HB -0.05 0.12 0.20 -0.04 2.12 2.35 3daaA1 VAL 153 HG13 -0.06 -0.00 -0.14 -0.04 0.97 0.73 3daaA1 VAL 153 HG23 -0.06 0.05 -0.02 -0.04 0.95 0.88 3daaA1 LEU 154 H -0.04 0.53 0.02 -0.55 8.37 8.33 3daaA1 LEU 154 HA -0.03 0.03 0.38 -0.75 4.35 3.97 3daaA1 LEU 154 HB2 -0.02 0.10 0.15 -0.04 1.64 1.83 3daaA1 LEU 154 HB3 -0.02 -0.03 0.04 -0.04 1.64 1.59 3daaA1 LEU 154 HG -0.03 0.13 0.12 -0.04 1.64 1.81 3daaA1 LEU 154 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 3daaA1 LEU 154 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.82 3daaA1 ALA 155 H -0.03 0.42 -0.26 -0.55 8.40 7.99 3daaA1 ALA 155 HA -0.01 0.04 0.43 -0.75 4.34 4.05 3daaA1 ALA 155 HB3 -0.01 0.00 0.07 -0.04 1.41 1.43 3daaA1 LYS 156 H -0.05 0.66 -0.05 -0.55 8.42 8.43 3daaA1 LYS 156 HA -0.06 -0.08 0.40 -0.75 4.32 3.83 3daaA1 LYS 156 HB2 -0.10 0.03 0.16 -0.04 1.87 1.92 3daaA1 LYS 156 HB3 -0.15 0.11 0.17 -0.04 1.79 1.88 3daaA1 LYS 156 HG2 -0.27 0.00 -0.04 -0.04 1.46 1.12 3daaA1 LYS 156 HG3 -0.53 -0.01 -0.15 -0.04 1.46 0.73 3daaA1 LYS 156 HD2 -0.10 0.12 0.01 -0.04 1.69 1.68 3daaA1 LYS 156 HD3 -0.09 -0.13 0.06 -0.04 1.68 1.49 3daaA1 LYS 156 HE2 -0.09 0.02 -0.04 -0.04 2.99 2.85 3daaA1 LYS 156 HE3 -0.11 0.03 -0.03 -0.04 2.99 2.83 3daaA1 GLN 157 H -0.08 0.60 -0.16 -0.55 8.47 8.28 3daaA1 GLN 157 HA -0.10 0.01 0.36 -0.75 4.36 3.87 3daaA1 GLN 157 HB2 -0.07 0.01 0.06 -0.04 2.15 2.12 3daaA1 GLN 157 HB3 -0.04 0.12 0.09 -0.04 2.02 2.15 3daaA1 GLN 157 HG2 -0.03 -0.02 -0.04 -0.04 2.40 2.27 3daaA1 GLN 157 HG3 -0.01 0.00 -0.24 -0.04 2.39 2.10 3daaA1 GLN 157 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 3daaA1 GLN 157 HE22 0.00 0.00 -0.04 -0.04 7.69 7.62 3daaA1 GLU 158 H -0.01 0.42 -0.28 -0.55 8.60 8.18 3daaA1 GLU 158 HA 0.02 0.02 0.41 -0.75 4.29 3.99 3daaA1 GLU 158 HB2 0.00 0.06 0.13 -0.04 2.09 2.25 3daaA1 GLU 158 HB3 0.01 0.10 0.15 -0.04 1.99 2.21 3daaA1 GLU 158 HG2 0.03 -0.01 -0.21 -0.04 2.34 2.11 3daaA1 GLU 158 HG3 0.02 -0.02 0.02 -0.04 2.34 2.32 3daaA1 ALA 159 H 0.03 0.47 -0.17 -0.55 8.40 8.17 3daaA1 ALA 159 HA 0.04 -0.03 0.24 -0.75 4.34 3.83 3daaA1 ALA 159 HB3 0.06 0.02 -0.24 -0.04 1.41 1.21 3daaA1 HIS 160 H 0.18 0.54 -0.16 -0.55 8.41 8.43 3daaA1 HIS 160 HA 0.00 0.15 0.49 -0.75 4.63 4.52 3daaA1 HIS 160 HB2 -0.01 0.06 0.11 -0.04 3.26 3.37 3daaA1 HIS 160 HB3 -0.00 -0.05 -0.03 -0.04 3.20 3.07 3daaA1 HIS 160 HD2 -0.05 0.00 -0.10 -0.04 6.97 6.77 3daaA1 HIS 160 HE1 -0.02 -0.05 -0.03 -0.04 7.75 7.61 3daaA1 GLU 161 H 0.08 0.53 -0.23 -0.55 8.60 8.44 3daaA1 GLU 161 HA 0.04 0.02 0.46 -0.75 4.29 4.06 3daaA1 GLU 161 HB2 0.03 0.16 0.15 -0.04 2.09 2.39 3daaA1 GLU 161 HB3 0.02 -0.08 0.06 -0.04 1.99 1.95 3daaA1 GLU 161 HG2 0.03 -0.07 0.03 -0.04 2.34 2.29 3daaA1 GLU 161 HG3 0.04 0.21 0.09 -0.04 2.34 2.63 3daaA1 LYS 162 H 0.04 0.30 -0.50 -0.55 8.42 7.72 3daaA1 LYS 162 HA 0.02 0.13 0.74 -0.75 4.32 4.45 3daaA1 LYS 162 HB2 0.02 0.06 0.04 -0.04 1.87 1.95 3daaA1 LYS 162 HB3 0.01 -0.08 0.11 -0.04 1.79 1.79 3daaA1 LYS 162 HG2 0.02 -0.01 -0.03 -0.04 1.46 1.40 3daaA1 LYS 162 HG3 0.02 0.12 -0.08 -0.04 1.46 1.49 3daaA1 LYS 162 HD2 0.02 -0.03 -0.10 -0.04 1.69 1.54 3daaA1 LYS 162 HD3 0.02 -0.06 -0.01 -0.04 1.68 1.59 3daaA1 LYS 162 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.95 3daaA1 LYS 162 HE3 0.03 0.02 -0.06 -0.04 2.99 2.94 3daaA1 GLY 163 H 0.01 0.43 -0.44 -0.55 8.43 7.89 3daaA1 GLY 163 HA2 -0.03 0.04 0.28 -0.51 4.01 3.80 3daaA1 GLY 163 HA3 -0.01 0.01 0.41 -0.51 4.01 3.91 3daaA1 CYS 164 H 0.01 0.62 -0.15 -0.55 8.50 8.44 3daaA1 CYS 164 HA 0.03 0.10 0.72 -0.75 4.58 4.67 3daaA1 CYS 164 HB2 0.03 0.01 -0.07 -0.04 2.97 2.89 3daaA1 CYS 164 HB3 0.03 -0.06 -0.11 -0.04 2.97 2.79 3daaA1 TYR 165 H 0.14 0.49 0.28 -0.55 8.29 8.65 3daaA1 TYR 165 HA -0.06 0.12 0.47 -0.75 4.56 4.33 3daaA1 TYR 165 HB2 -0.02 0.01 0.09 -0.04 3.06 3.10 3daaA1 TYR 165 HB3 0.01 0.02 0.09 -0.04 2.98 3.05 3daaA1 TYR 165 HD2 0.01 0.01 -0.12 -0.04 7.15 7.01 3daaA1 TYR 165 HE2 0.04 -0.02 -0.10 -0.04 6.85 6.74 3daaA1 GLU 166 H 0.08 0.25 0.03 -0.55 8.60 8.42 3daaA1 GLU 166 HA -0.06 0.16 0.74 -0.75 4.29 4.38 3daaA1 GLU 166 HB2 -0.04 0.10 -0.32 -0.04 2.09 1.79 3daaA1 GLU 166 HB3 0.11 0.00 -0.15 -0.04 1.99 1.91 3daaA1 GLU 166 HG2 0.07 -0.00 -0.19 -0.04 2.34 2.17 3daaA1 GLU 166 HG3 0.03 0.04 -0.44 -0.04 2.34 1.93 3daaA1 ALA 167 H -0.01 0.10 0.11 -0.55 8.40 8.06 3daaA1 ALA 167 HA 0.01 0.27 0.89 -0.75 4.34 4.77 3daaA1 ALA 167 HB3 0.01 0.02 -0.03 -0.04 1.41 1.37 3daaA1 ILE 168 H 0.01 0.74 0.23 -0.55 8.25 8.68 3daaA1 ILE 168 HA 0.07 0.05 0.77 -0.75 4.18 4.32 3daaA1 ILE 168 HB 0.01 -0.03 -0.02 -0.04 1.89 1.81 3daaA1 ILE 168 HG12 0.05 -0.01 -0.21 -0.04 1.49 1.29 3daaA1 ILE 168 HG13 -0.03 -0.04 -0.22 -0.04 1.21 0.88 3daaA1 ILE 168 HG23 0.25 0.01 -0.22 -0.04 0.93 0.93 3daaA1 ILE 168 HD13 -0.04 0.01 -0.18 -0.04 0.88 0.63 3daaA1 LEU 169 H 0.06 0.46 0.31 -0.55 8.37 8.65 3daaA1 LEU 169 HA 0.06 0.45 0.73 -0.75 4.35 4.83 3daaA1 LEU 169 HB2 -0.01 0.01 0.17 -0.04 1.64 1.76 3daaA1 LEU 169 HB3 -0.03 -0.09 0.08 -0.04 1.64 1.55 3daaA1 LEU 169 HG 0.02 0.02 0.01 -0.04 1.64 1.64 3daaA1 LEU 169 HD13 -0.00 -0.02 -0.12 -0.04 0.93 0.74 3daaA1 LEU 169 HD23 0.01 -0.01 -0.22 -0.04 0.89 0.62 3daaA1 HIS 170 H -0.21 0.31 0.30 -0.55 8.41 8.26 3daaA1 HIS 170 HA -0.06 0.27 0.70 -0.75 4.63 4.79 3daaA1 HIS 170 HB2 -0.09 -0.07 -0.59 -0.04 3.26 2.47 3daaA1 HIS 170 HB3 -0.06 0.10 -0.45 -0.04 3.20 2.75 3daaA1 HIS 170 HD2 0.09 0.12 -0.18 -0.04 6.97 6.95 3daaA1 HIS 170 HE1 -0.05 0.06 -0.06 -0.04 7.75 7.66 3daaA1 ARG 171 H 0.02 0.71 0.17 -0.55 8.46 8.81 3daaA1 ARG 171 HA -0.05 0.15 0.89 -0.75 4.34 4.59 3daaA1 ARG 171 HB2 -0.01 0.04 0.22 -0.04 1.90 2.11 3daaA1 ARG 171 HB3 -0.01 0.04 0.08 -0.04 1.80 1.87 3daaA1 ARG 171 HG2 -0.06 -0.13 -0.07 -0.04 1.67 1.37 3daaA1 ARG 171 HG3 -0.05 0.03 0.03 -0.04 1.67 1.63 3daaA1 ARG 171 HD2 -0.02 -0.02 0.02 -0.04 3.22 3.15 3daaA1 ARG 171 HD3 -0.03 0.16 0.07 -0.04 3.22 3.38 3daaA1 ASN 172 H 0.02 0.22 0.10 -0.55 8.53 8.33 3daaA1 ASN 172 HA 0.07 0.05 0.33 -0.75 4.76 4.45 3daaA1 ASN 172 HB2 0.02 0.15 0.05 -0.04 2.88 3.06 3daaA1 ASN 172 HB3 0.02 0.03 0.15 -0.04 2.79 2.95 3daaA1 ASN 172 HD21 0.00 0.04 -0.05 -0.04 7.03 6.97 3daaA1 ASN 172 HD22 0.01 0.05 -0.10 -0.04 7.74 7.65 3daaA1 ASN 173 H 0.42 0.08 -0.30 -0.55 8.53 8.19 3daaA1 ASN 173 HA -0.28 -0.02 0.22 -0.75 4.76 3.92 3daaA1 ASN 173 HB2 0.01 0.05 -0.45 -0.04 2.88 2.44 3daaA1 ASN 173 HB3 -0.01 0.11 0.17 -0.04 2.79 3.02 3daaA1 ASN 173 HD21 -0.28 0.03 0.00 -0.04 7.03 6.75 3daaA1 ASN 173 HD22 -0.21 0.01 -0.02 -0.04 7.74 7.48 3daaA1 THR 174 H 0.04 0.48 -0.67 -0.55 8.28 7.58 3daaA1 THR 174 HA -0.04 0.07 0.76 -0.75 4.39 4.42 3daaA1 THR 174 HB 0.02 0.09 0.12 -0.04 4.32 4.51 3daaA1 THR 174 HG23 0.01 0.02 -0.21 -0.04 1.22 1.01 3daaA1 VAL 175 H -0.12 0.54 0.30 -0.55 8.24 8.42 3daaA1 VAL 175 HA -0.00 0.10 0.53 -0.75 4.13 4.01 3daaA1 VAL 175 HB -0.52 0.09 0.10 -0.04 2.12 1.75 3daaA1 VAL 175 HG13 -0.12 0.02 -0.24 -0.04 0.97 0.59 3daaA1 VAL 175 HG23 0.10 -0.03 -0.24 -0.04 0.95 0.75 3daaA1 THR 176 H -0.07 0.48 0.25 -0.55 8.28 8.38 3daaA1 THR 176 HA -0.47 0.16 0.91 -0.75 4.39 4.24 3daaA1 THR 176 HB -0.32 0.14 0.05 -0.04 4.32 4.14 3daaA1 THR 176 HG23 -0.22 0.01 -0.06 -0.04 1.22 0.91 3daaA1 GLU 177 H -0.09 0.20 0.26 -0.55 8.60 8.42 3daaA1 GLU 177 HA -0.06 0.01 0.72 -0.75 4.29 4.20 3daaA1 GLU 177 HB2 -0.02 0.20 0.46 -0.04 2.09 2.68 3daaA1 GLU 177 HB3 -0.09 0.04 0.02 -0.04 1.99 1.92 3daaA1 GLU 177 HG2 -0.08 -0.05 0.05 -0.04 2.34 2.22 3daaA1 GLU 177 HG3 -0.02 0.18 -0.07 -0.04 2.34 2.38 3daaA1 GLY 178 H 0.02 0.58 0.21 -0.55 8.43 8.70 3daaA1 GLY 178 HA2 0.03 0.20 0.95 -0.51 4.01 4.68 3daaA1 GLY 178 HA3 0.04 -0.04 0.31 -0.51 4.01 3.80 3daaA1 SER 179 H 0.01 0.36 0.27 -0.55 8.46 8.55 3daaA1 SER 179 HA 0.01 0.05 0.39 -0.75 4.49 4.18 3daaA1 SER 179 HB2 -0.02 0.08 0.22 -0.04 3.95 4.19 3daaA1 SER 179 HB3 -0.01 -0.01 0.14 -0.04 3.93 4.01 3daaA1 SER 180 H 0.01 -0.03 -0.38 -0.55 8.46 7.52 3daaA1 SER 180 HA 0.05 0.17 0.52 -0.75 4.49 4.48 3daaA1 SER 180 HB2 0.04 -0.04 0.16 -0.04 3.95 4.07 3daaA1 SER 180 HB3 0.01 0.11 -0.10 -0.04 3.93 3.91 3daaA1 SER 181 H 0.04 0.48 0.01 -0.55 8.46 8.44 3daaA1 SER 181 HA 0.09 0.13 0.67 -0.75 4.49 4.62 3daaA1 SER 181 HB2 0.13 0.08 0.08 -0.04 3.95 4.20 3daaA1 SER 181 HB3 0.09 0.09 -0.32 -0.04 3.93 3.76 3daaA1 ASN 182 H 0.14 0.55 0.43 -0.55 8.53 9.10 3daaA1 ASN 182 HA 0.01 0.14 0.99 -0.75 4.76 5.14 3daaA1 ASN 182 HB2 0.20 -0.08 0.15 -0.04 2.88 3.11 3daaA1 ASN 182 HB3 -0.04 0.14 0.12 -0.04 2.79 2.96 3daaA1 ASN 182 HD21 -0.01 0.38 0.16 -0.04 7.03 7.52 3daaA1 ASN 182 HD22 -0.04 0.03 0.19 -0.04 7.74 7.87 3daaA1 VAL 183 H -0.09 0.28 0.25 -0.55 8.24 8.14 3daaA1 VAL 183 HA 0.09 0.25 1.12 -0.75 4.13 4.83 3daaA1 VAL 183 HB -0.01 0.05 0.00 -0.04 2.12 2.11 3daaA1 VAL 183 HG13 0.20 0.02 -0.17 -0.04 0.97 0.98 3daaA1 VAL 183 HG23 0.06 -0.04 -0.27 -0.04 0.95 0.65 3daaA1 PHE 184 H -0.02 0.74 0.37 -0.55 8.34 8.87 3daaA1 PHE 184 HA 0.01 0.31 1.10 -0.75 4.62 5.28 3daaA1 PHE 184 HB2 -1.83 -0.04 -0.03 -0.04 3.15 1.20 3daaA1 PHE 184 HB3 -0.63 0.04 -0.11 -0.04 3.06 2.31 3daaA1 PHE 184 HD2 -0.09 0.02 -0.29 -0.04 7.28 6.88 3daaA1 PHE 184 HE2 0.09 -0.07 -0.20 -0.04 7.38 7.16 3daaA1 PHE 184 HZ 0.10 -0.01 -0.08 -0.04 7.32 7.29 3daaA1 GLY 185 H 0.14 0.73 0.36 -0.55 8.43 9.11 3daaA1 GLY 185 HA2 -0.09 0.23 1.08 -0.51 4.01 4.72 3daaA1 GLY 185 HA3 -0.46 -0.01 0.33 -0.51 4.01 3.36 3daaA1 ILE 186 H 0.01 0.68 0.33 -0.55 8.25 8.73 3daaA1 ILE 186 HA 0.09 0.45 1.09 -0.75 4.18 5.06 3daaA1 ILE 186 HB 0.14 -0.11 0.05 -0.04 1.89 1.92 3daaA1 ILE 186 HG12 0.13 0.12 -0.22 -0.04 1.49 1.48 3daaA1 ILE 186 HG13 0.21 -0.02 -0.60 -0.04 1.21 0.75 3daaA1 ILE 186 HG23 0.02 -0.03 -0.22 -0.04 0.93 0.66 3daaA1 ILE 186 HD13 0.36 -0.03 -0.27 -0.04 0.88 0.90 3daaA1 LYS 187 H 0.13 0.66 0.22 -0.55 8.42 8.88 3daaA1 LYS 187 HA 0.04 -0.02 0.83 -0.75 4.32 4.42 3daaA1 LYS 187 HB2 -0.04 0.03 -0.07 -0.04 1.87 1.75 3daaA1 LYS 187 HB3 0.14 0.05 0.09 -0.04 1.79 2.02 3daaA1 LYS 187 HG2 -0.04 0.03 -0.01 -0.04 1.46 1.40 3daaA1 LYS 187 HG3 0.02 0.01 -0.12 -0.04 1.46 1.33 3daaA1 LYS 187 HD2 0.01 -0.15 0.22 -0.04 1.69 1.73 3daaA1 LYS 187 HD3 -0.03 0.08 0.19 -0.04 1.68 1.88 3daaA1 LYS 187 HE2 -0.00 0.14 0.08 -0.04 2.99 3.17 3daaA1 LYS 187 HE3 -0.02 -0.00 0.03 -0.04 2.99 2.96 3daaA1 ASP 188 H 0.04 0.15 0.15 -0.55 8.40 8.20 3daaA1 ASP 188 HA 0.04 0.04 0.36 -0.75 4.63 4.31 3daaA1 ASP 188 HB2 0.03 0.15 -0.05 -0.04 2.71 2.80 3daaA1 ASP 188 HB3 0.02 0.04 0.22 -0.04 2.70 2.94 3daaA1 GLY 189 H -0.11 -0.02 -0.15 -0.55 8.43 7.61 3daaA1 GLY 189 HA2 -1.21 -0.07 0.24 -0.51 4.01 2.47 3daaA1 GLY 189 HA3 -0.43 0.14 0.41 -0.51 4.01 3.62 3daaA1 ILE 190 H -0.20 0.18 -0.53 -0.55 8.25 7.16 3daaA1 ILE 190 HA -0.37 0.31 0.96 -0.75 4.18 4.33 3daaA1 ILE 190 HB -0.18 0.06 0.07 -0.04 1.89 1.80 3daaA1 ILE 190 HG12 -0.20 0.01 -0.06 -0.04 1.49 1.20 3daaA1 ILE 190 HG13 -0.16 0.11 -0.26 -0.04 1.21 0.86 3daaA1 ILE 190 HG23 -0.68 -0.01 -0.25 -0.04 0.93 -0.05 3daaA1 ILE 190 HD13 -0.03 -0.02 -0.03 -0.04 0.88 0.76 3daaA1 LEU 191 H -0.29 0.85 0.25 -0.55 8.37 8.63 3daaA1 LEU 191 HA -0.02 0.14 0.87 -0.75 4.35 4.57 3daaA1 LEU 191 HB2 -0.04 -0.02 -0.05 -0.04 1.64 1.49 3daaA1 LEU 191 HB3 -0.03 0.02 0.16 -0.04 1.64 1.74 3daaA1 LEU 191 HG 0.34 0.01 -0.26 -0.04 1.64 1.69 3daaA1 LEU 191 HD13 0.25 0.01 -0.15 -0.04 0.93 1.00 3daaA1 LEU 191 HD23 0.12 -0.01 -0.16 -0.04 0.89 0.80 3daaA1 TYR 192 H 0.18 0.79 0.42 -0.55 8.29 9.13 3daaA1 TYR 192 HA 0.06 0.36 1.08 -0.75 4.56 5.32 3daaA1 TYR 192 HB2 -0.06 -0.10 0.06 -0.04 3.06 2.92 3daaA1 TYR 192 HB3 0.19 0.09 0.04 -0.04 2.98 3.26 3daaA1 TYR 192 HD2 -0.03 0.05 -0.09 -0.04 7.15 7.05 3daaA1 TYR 192 HE2 -0.04 0.00 -0.04 -0.04 6.85 6.73 3daaA1 THR 193 H 0.17 0.44 0.34 -0.55 8.28 8.68 3daaA1 THR 193 HA 0.05 0.05 0.57 -0.75 4.39 4.30 3daaA1 THR 193 HB -0.51 0.04 -0.25 -0.04 4.32 3.56 3daaA1 THR 193 HG23 -0.15 0.01 -0.25 -0.04 1.22 0.79 3daaA1 HIS 194 H -0.13 0.17 0.13 -0.55 8.41 8.04 3daaA1 HIS 194 HA -0.13 0.01 0.20 -0.75 4.63 3.96 3daaA1 HIS 194 HB2 -0.26 0.08 0.20 -0.04 3.26 3.25 3daaA1 HIS 194 HB3 -0.16 -0.02 0.08 -0.04 3.20 3.06 3daaA1 HIS 194 HD2 -0.17 0.19 0.13 -0.04 6.97 7.08 3daaA1 HIS 194 HE1 -0.07 -0.17 -0.04 -0.04 7.75 7.43 3daaA1 PRO 195 HA -0.04 0.05 0.38 -0.51 4.44 4.32 3daaA1 PRO 195 HB2 -0.07 -0.04 -0.06 -0.04 2.28 2.08 3daaA1 PRO 195 HB3 -0.10 0.26 0.14 -0.04 2.02 2.28 3daaA1 PRO 195 HG2 -0.33 -0.09 0.02 -0.04 2.03 1.58 3daaA1 PRO 195 HG3 -0.27 0.05 0.07 -0.04 2.03 1.84 3daaA1 PRO 195 HD2 -1.22 0.02 0.15 -0.04 3.68 2.59 3daaA1 PRO 195 HD3 -0.30 0.17 -0.04 -0.04 3.65 3.44 3daaA1 ALA 196 H -0.00 0.14 0.06 -0.55 8.40 8.05 3daaA1 ALA 196 HA 0.03 0.16 0.59 -0.75 4.34 4.37 3daaA1 ALA 196 HB3 0.01 0.00 0.11 -0.04 1.41 1.48 3daaA1 ASN 197 H 0.06 0.30 -0.04 -0.55 8.53 8.31 3daaA1 ASN 197 HA -0.01 0.26 0.82 -0.75 4.76 5.07 3daaA1 ASN 197 HB2 -0.01 -0.11 0.20 -0.04 2.88 2.91 3daaA1 ASN 197 HB3 -0.01 0.08 -0.05 -0.04 2.79 2.77 3daaA1 ASN 197 HD21 0.07 0.04 -0.01 -0.04 7.03 7.08 3daaA1 ASN 197 HD22 -0.01 0.03 -0.01 -0.04 7.74 7.72 3daaA1 ASN 198 H -0.04 0.18 0.13 -0.55 8.53 8.25 3daaA1 ASN 198 HA -0.10 0.07 0.42 -0.75 4.76 4.39 3daaA1 ASN 198 HB2 -0.18 0.25 0.25 -0.04 2.88 3.16 3daaA1 ASN 198 HB3 -0.10 0.01 0.17 -0.04 2.79 2.82 3daaA1 ASN 198 HD21 -0.07 -0.04 -0.01 -0.04 7.03 6.87 3daaA1 ASN 198 HD22 -0.14 0.31 0.07 -0.04 7.74 7.94 3daaA1 MET 199 H -0.03 0.01 -0.47 -0.55 8.47 7.44 3daaA1 MET 199 HA -0.10 0.13 0.49 -0.75 4.52 4.28 3daaA1 MET 199 HB2 -0.10 0.05 -0.06 -0.04 2.15 2.00 3daaA1 MET 199 HB3 -0.19 -0.00 0.04 -0.04 2.03 1.84 3daaA1 MET 199 HG2 -0.01 -0.12 -0.05 -0.04 2.63 2.41 3daaA1 MET 199 HG3 0.08 0.04 -0.01 -0.04 2.56 2.62 3daaA1 MET 199 HE3 -0.04 0.00 -0.04 -0.04 2.10 1.98 3daaA1 ILE 200 H -0.07 0.36 -0.30 -0.55 8.25 7.70 3daaA1 ILE 200 HA -0.08 0.14 0.62 -0.75 4.18 4.11 3daaA1 ILE 200 HB -0.08 -0.03 0.00 -0.04 1.89 1.74 3daaA1 ILE 200 HG12 0.00 -0.07 -0.10 -0.04 1.49 1.29 3daaA1 ILE 200 HG13 -0.02 -0.03 -0.65 -0.04 1.21 0.47 3daaA1 ILE 200 HG23 -0.35 -0.01 -0.36 -0.04 0.93 0.17 3daaA1 ILE 200 HD13 -0.00 -0.02 -0.26 -0.04 0.88 0.56 3daaA1 LEU 201 H -0.02 0.08 0.07 -0.55 8.37 7.96 3daaA1 LEU 201 HA -0.01 0.24 0.66 -0.75 4.35 4.49 3daaA1 LEU 201 HB2 0.02 0.17 0.03 -0.04 1.64 1.81 3daaA1 LEU 201 HB3 0.01 -0.12 0.07 -0.04 1.64 1.56 3daaA1 LEU 201 HG -0.00 -0.08 -0.48 -0.04 1.64 1.04 3daaA1 LEU 201 HD13 -0.02 0.03 -0.11 -0.04 0.93 0.78 3daaA1 LEU 201 HD23 -0.01 -0.03 -0.07 -0.04 0.89 0.74 3daaA1 LYS 202 H -0.01 0.27 0.06 -0.55 8.42 8.19 3daaA1 LYS 202 HA 0.01 0.08 0.53 -0.75 4.32 4.19 3daaA1 LYS 202 HB2 -0.00 0.07 0.08 -0.04 1.87 1.98 3daaA1 LYS 202 HB3 -0.01 -0.00 0.20 -0.04 1.79 1.94 3daaA1 LYS 202 HG2 0.01 -0.01 -0.07 -0.04 1.46 1.35 3daaA1 LYS 202 HG3 0.02 -0.01 -0.00 -0.04 1.46 1.43 3daaA1 LYS 202 HD2 -0.00 0.07 0.04 -0.04 1.69 1.75 3daaA1 LYS 202 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 3daaA1 LYS 202 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 3daaA1 LYS 202 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 3daaA1 GLY 203 H 0.04 0.34 0.05 -0.55 8.43 8.31 3daaA1 GLY 203 HA2 0.04 0.06 0.29 -0.51 4.01 3.90 3daaA1 GLY 203 HA3 0.08 -0.06 0.27 -0.51 4.01 3.80 3daaA1 ILE 204 H 0.02 0.15 0.18 -0.55 8.25 8.06 3daaA1 ILE 204 HA -0.05 0.19 0.52 -0.75 4.18 4.09 3daaA1 ILE 204 HB -0.11 -0.05 0.14 -0.04 1.89 1.83 3daaA1 ILE 204 HG12 -0.23 -0.02 0.11 -0.04 1.49 1.31 3daaA1 ILE 204 HG13 -1.13 0.03 -0.00 -0.04 1.21 0.06 3daaA1 ILE 204 HG23 -0.25 0.03 -0.03 -0.04 0.93 0.63 3daaA1 ILE 204 HD13 -0.18 0.03 -0.06 -0.04 0.88 0.63 3daaA1 THR 205 H 0.15 0.04 -0.06 -0.55 8.28 7.86 3daaA1 THR 205 HA 0.31 0.15 0.29 -0.75 4.39 4.39 3daaA1 THR 205 HB 0.19 -0.05 -0.20 -0.04 4.32 4.22 3daaA1 THR 205 HG23 0.14 0.06 -0.11 -0.04 1.22 1.27 3daaA1 ARG 206 H 0.18 -0.04 -0.49 -0.55 8.46 7.56 3daaA1 ARG 206 HA 0.42 0.09 0.27 -0.75 4.34 4.37 3daaA1 ARG 206 HB2 0.23 -0.08 0.03 -0.04 1.90 2.05 3daaA1 ARG 206 HB3 0.15 0.22 0.01 -0.04 1.80 2.13 3daaA1 ARG 206 HG2 0.23 0.03 -0.28 -0.04 1.67 1.61 3daaA1 ARG 206 HG3 0.21 0.02 -0.07 -0.04 1.67 1.78 3daaA1 ARG 206 HD2 0.04 -0.06 0.05 -0.04 3.22 3.21 3daaA1 ARG 206 HD3 0.06 0.01 -0.05 -0.04 3.22 3.20 3daaA1 ASP 207 H 0.12 0.38 -0.37 -0.55 8.40 7.98 3daaA1 ASP 207 HA 0.11 0.05 0.32 -0.75 4.63 4.35 3daaA1 ASP 207 HB2 0.04 0.08 0.12 -0.04 2.71 2.90 3daaA1 ASP 207 HB3 0.04 -0.02 0.00 -0.04 2.70 2.68 3daaA1 VAL 208 H 0.14 0.42 -0.21 -0.55 8.24 8.04 3daaA1 VAL 208 HA 0.10 0.06 0.46 -0.75 4.13 3.99 3daaA1 VAL 208 HB 0.35 0.04 0.08 -0.04 2.12 2.56 3daaA1 VAL 208 HG13 0.22 0.01 -0.08 -0.04 0.97 1.07 3daaA1 VAL 208 HG23 0.09 0.07 0.01 -0.04 0.95 1.07 3daaA1 VAL 209 H 0.17 0.55 -0.22 -0.55 8.24 8.19 3daaA1 VAL 209 HA 0.11 0.05 0.38 -0.75 4.13 3.92 3daaA1 VAL 209 HB -0.03 0.11 0.06 -0.04 2.12 2.22 3daaA1 VAL 209 HG13 -0.24 -0.01 -0.23 -0.04 0.97 0.45 3daaA1 VAL 209 HG23 -0.03 0.04 -0.10 -0.04 0.95 0.83 3daaA1 ILE 210 H 0.15 0.49 -0.21 -0.55 8.25 8.13 3daaA1 ILE 210 HA 0.12 0.05 0.44 -0.75 4.18 4.03 3daaA1 ILE 210 HB 0.13 0.08 0.08 -0.04 1.89 2.13 3daaA1 ILE 210 HG12 0.26 -0.02 -0.09 -0.04 1.49 1.60 3daaA1 ILE 210 HG13 0.36 0.07 -0.05 -0.04 1.21 1.54 3daaA1 ILE 210 HG23 0.08 -0.01 -0.13 -0.04 0.93 0.83 3daaA1 ILE 210 HD13 0.15 -0.02 -0.14 -0.04 0.88 0.84 3daaA1 ALA 211 H 0.09 0.41 -0.31 -0.55 8.40 8.05 3daaA1 ALA 211 HA 0.05 0.02 0.40 -0.75 4.34 4.05 3daaA1 ALA 211 HB3 0.05 0.04 0.11 -0.04 1.41 1.57 3daaA1 CYS 212 H 0.09 0.46 -0.25 -0.55 8.50 8.26 3daaA1 CYS 212 HA 0.06 0.04 0.38 -0.75 4.58 4.30 3daaA1 CYS 212 HB2 0.09 0.11 0.15 -0.04 2.97 3.28 3daaA1 CYS 212 HB3 0.08 -0.04 -0.03 -0.04 2.97 2.93 3daaA1 ALA 213 H 0.07 0.47 -0.26 -0.55 8.40 8.14 3daaA1 ALA 213 HA 0.10 -0.01 0.35 -0.75 4.34 4.02 3daaA1 ALA 213 HB3 0.06 0.05 0.03 -0.04 1.41 1.51 3daaA1 ASN 214 H 0.05 0.44 -0.26 -0.55 8.53 8.22 3daaA1 ASN 214 HA 0.03 0.05 0.44 -0.75 4.76 4.53 3daaA1 ASN 214 HB2 0.03 0.12 0.13 -0.04 2.88 3.12 3daaA1 ASN 214 HB3 0.02 -0.06 0.03 -0.04 2.79 2.75 3daaA1 ASN 214 HD21 0.04 -0.10 -0.09 -0.04 7.03 6.84 3daaA1 ASN 214 HD22 0.04 -0.05 -0.04 -0.04 7.74 7.64 3daaA1 GLU 215 H 0.05 0.43 -0.23 -0.55 8.60 8.30 3daaA1 GLU 215 HA 0.03 0.02 0.46 -0.75 4.29 4.04 3daaA1 GLU 215 HB2 0.04 0.12 0.15 -0.04 2.09 2.36 3daaA1 GLU 215 HB3 0.03 -0.06 0.05 -0.04 1.99 1.97 3daaA1 GLU 215 HG2 0.02 -0.08 0.02 -0.04 2.34 2.27 3daaA1 GLU 215 HG3 0.03 0.24 0.10 -0.04 2.34 2.67 3daaA1 ILE 216 H 0.07 0.38 -0.25 -0.55 8.25 7.89 3daaA1 ILE 216 HA 0.06 0.14 0.73 -0.75 4.18 4.36 3daaA1 ILE 216 HB 0.11 -0.06 0.11 -0.04 1.89 2.01 3daaA1 ILE 216 HG12 0.12 0.19 0.07 -0.04 1.49 1.83 3daaA1 ILE 216 HG13 0.22 -0.01 -0.19 -0.04 1.21 1.19 3daaA1 ILE 216 HG23 0.05 0.02 -0.06 -0.04 0.93 0.90 3daaA1 ILE 216 HD13 0.22 -0.03 -0.15 -0.04 0.88 0.88 3daaA1 ASN 217 H 0.06 0.23 -0.64 -0.55 8.53 7.63 3daaA1 ASN 217 HA 0.04 0.05 0.28 -0.75 4.76 4.38 3daaA1 ASN 217 HB2 0.08 0.12 -0.06 -0.04 2.88 2.98 3daaA1 ASN 217 HB3 0.05 -0.09 0.19 -0.04 2.79 2.90 3daaA1 ASN 217 HD21 0.03 -0.04 -0.05 -0.04 7.03 6.93 3daaA1 ASN 217 HD22 0.05 -0.00 -0.16 -0.04 7.74 7.58 3daaA1 MET 218 H 0.06 0.64 -0.02 -0.55 8.47 8.61 3daaA1 MET 218 HA -0.14 0.17 0.70 -0.75 4.52 4.49 3daaA1 MET 218 HB2 0.16 -0.02 -0.02 -0.04 2.15 2.22 3daaA1 MET 218 HB3 0.02 -0.10 0.06 -0.04 2.03 1.97 3daaA1 MET 218 HG2 -0.31 0.11 -0.19 -0.04 2.63 2.21 3daaA1 MET 218 HG3 -0.96 0.11 0.03 -0.04 2.56 1.70 3daaA1 MET 218 HE3 -0.33 -0.04 -0.35 -0.04 2.10 1.34 3daaA1 PRO 219 HA -0.09 0.02 0.45 -0.51 4.44 4.31 3daaA1 PRO 219 HB2 -0.21 -0.08 0.11 -0.04 2.28 2.05 3daaA1 PRO 219 HB3 -0.12 0.00 0.06 -0.04 2.02 1.92 3daaA1 PRO 219 HG2 -0.15 0.02 0.09 -0.04 2.03 1.95 3daaA1 PRO 219 HG3 -0.09 0.05 0.09 -0.04 2.03 2.03 3daaA1 PRO 219 HD2 -0.38 0.38 0.36 -0.04 3.68 4.00 3daaA1 PRO 219 HD3 -0.18 0.24 0.35 -0.04 3.65 4.02 3daaA1 VAL 220 H -0.07 0.17 0.19 -0.55 8.24 7.98 3daaA1 VAL 220 HA -0.12 0.25 1.04 -0.75 4.13 4.55 3daaA1 VAL 220 HB -0.01 -0.04 0.10 -0.04 2.12 2.14 3daaA1 VAL 220 HG13 0.05 -0.02 -0.19 -0.04 0.97 0.77 3daaA1 VAL 220 HG23 0.02 0.07 -0.13 -0.04 0.95 0.86 3daaA1 LYS 221 H -0.19 0.83 0.25 -0.55 8.42 8.77 3daaA1 LYS 221 HA -0.04 0.14 0.94 -0.75 4.32 4.60 3daaA1 LYS 221 HB2 -0.29 0.01 0.08 -0.04 1.87 1.63 3daaA1 LYS 221 HB3 0.05 -0.02 -0.03 -0.04 1.79 1.75 3daaA1 LYS 221 HG2 -0.06 0.04 -0.09 -0.04 1.46 1.31 3daaA1 LYS 221 HG3 -0.21 -0.03 -0.35 -0.04 1.46 0.83 3daaA1 LYS 221 HD2 -0.02 -0.01 -0.10 -0.04 1.69 1.52 3daaA1 LYS 221 HD3 0.10 -0.01 -0.07 -0.04 1.68 1.65 3daaA1 LYS 221 HE2 0.04 -0.01 -0.06 -0.04 2.99 2.92 3daaA1 LYS 221 HE3 -0.01 0.00 -0.07 -0.04 2.99 2.87 3daaA1 GLU 222 H -0.00 0.17 0.02 -0.55 8.60 8.24 3daaA1 GLU 222 HA 0.01 0.30 0.72 -0.75 4.29 4.56 3daaA1 GLU 222 HB2 -0.01 -0.04 0.18 -0.04 2.09 2.18 3daaA1 GLU 222 HB3 -0.02 -0.05 0.05 -0.04 1.99 1.93 3daaA1 GLU 222 HG2 0.01 0.07 -0.15 -0.04 2.34 2.23 3daaA1 GLU 222 HG3 0.01 -0.01 -0.12 -0.04 2.34 2.18 3daaA1 ILE 223 H 0.09 0.42 0.09 -0.55 8.25 8.29 3daaA1 ILE 223 HA -0.08 0.13 0.80 -0.75 4.18 4.28 3daaA1 ILE 223 HB 0.02 0.05 0.01 -0.04 1.89 1.93 3daaA1 ILE 223 HG12 0.18 -0.03 -0.21 -0.04 1.49 1.39 3daaA1 ILE 223 HG13 0.21 0.02 -0.13 -0.04 1.21 1.27 3daaA1 ILE 223 HG23 0.01 -0.03 -0.22 -0.04 0.93 0.64 3daaA1 ILE 223 HD13 0.16 -0.01 -0.09 -0.04 0.88 0.91 3daaA1 PRO 224 HA -0.18 0.08 0.57 -0.51 4.44 4.40 3daaA1 PRO 224 HB2 -0.08 0.03 -0.02 -0.04 2.28 2.17 3daaA1 PRO 224 HB3 -0.29 0.05 0.12 -0.04 2.02 1.86 3daaA1 PRO 224 HG2 -0.09 0.00 0.06 -0.04 2.03 1.96 3daaA1 PRO 224 HG3 -0.20 0.03 0.07 -0.04 2.03 1.88 3daaA1 PRO 224 HD2 -0.12 0.08 0.23 -0.04 3.68 3.83 3daaA1 PRO 224 HD3 -0.32 0.14 0.19 -0.04 3.65 3.61 3daaA1 PHE 225 H -0.56 0.23 0.20 -0.55 8.34 7.65 3daaA1 PHE 225 HA -0.06 0.18 0.83 -0.75 4.62 4.81 3daaA1 PHE 225 HB2 -0.08 -0.06 0.02 -0.04 3.15 2.99 3daaA1 PHE 225 HB3 -0.14 0.09 -0.08 -0.04 3.06 2.89 3daaA1 PHE 225 HD2 -0.01 0.10 -0.20 -0.04 7.28 7.13 3daaA1 PHE 225 HE2 0.02 0.04 -0.24 -0.04 7.38 7.16 3daaA1 PHE 225 HZ -0.02 -0.01 -0.36 -0.04 7.32 6.89 3daaA1 THR 226 H 0.10 0.11 0.14 -0.55 8.28 8.09 3daaA1 THR 226 HA -0.03 0.22 0.93 -0.75 4.39 4.76 3daaA1 THR 226 HB -0.00 0.09 0.21 -0.04 4.32 4.58 3daaA1 THR 226 HG23 0.02 0.04 -0.01 -0.04 1.22 1.23 3daaA1 THR 227 H -0.27 0.62 0.29 -0.55 8.28 8.38 3daaA1 THR 227 HA -0.39 0.10 0.38 -0.75 4.39 3.73 3daaA1 THR 227 HB -1.85 0.04 -0.00 -0.04 4.32 2.47 3daaA1 THR 227 HG23 -1.04 0.03 -0.11 -0.04 1.22 0.06 3daaA1 HIS 228 H -0.15 0.09 -0.12 -0.55 8.41 7.68 3daaA1 HIS 228 HA -0.04 0.16 0.40 -0.75 4.63 4.39 3daaA1 HIS 228 HB2 -0.06 -0.04 0.04 -0.04 3.26 3.16 3daaA1 HIS 228 HB3 -0.04 0.08 -0.01 -0.04 3.20 3.19 3daaA1 HIS 228 HD2 -0.04 0.06 -0.01 -0.04 6.97 6.94 3daaA1 HIS 228 HE1 -0.09 0.01 -0.01 -0.04 7.75 7.62 3daaA1 GLU 229 H 0.06 0.01 -0.29 -0.55 8.60 7.83 3daaA1 GLU 229 HA 0.00 0.14 0.44 -0.75 4.29 4.11 3daaA1 GLU 229 HB2 0.08 0.00 0.07 -0.04 2.09 2.20 3daaA1 GLU 229 HB3 -0.06 0.07 -0.03 -0.04 1.99 1.93 3daaA1 GLU 229 HG2 -0.01 0.09 -0.01 -0.04 2.34 2.37 3daaA1 GLU 229 HG3 0.04 -0.11 0.03 -0.04 2.34 2.26 3daaA1 ALA 230 H 0.11 0.44 -0.26 -0.55 8.40 8.15 3daaA1 ALA 230 HA -0.16 0.02 0.34 -0.75 4.34 3.78 3daaA1 ALA 230 HB3 0.37 0.04 -0.01 -0.04 1.41 1.77 3daaA1 LEU 231 H 0.10 0.28 -0.41 -0.55 8.37 7.79 3daaA1 LEU 231 HA 0.09 0.05 0.32 -0.75 4.35 4.05 3daaA1 LEU 231 HB2 0.08 0.13 0.09 -0.04 1.64 1.90 3daaA1 LEU 231 HB3 0.08 0.00 0.01 -0.04 1.64 1.69 3daaA1 LEU 231 HG 0.26 0.11 0.03 -0.04 1.64 2.00 3daaA1 LEU 231 HD13 0.10 -0.03 -0.02 -0.04 0.93 0.94 3daaA1 LEU 231 HD23 0.16 -0.01 -0.03 -0.04 0.89 0.97 3daaA1 LYS 232 H 0.01 0.25 -0.56 -0.55 8.42 7.56 3daaA1 LYS 232 HA 0.01 0.18 0.84 -0.75 4.32 4.61 3daaA1 LYS 232 HB2 -0.01 0.00 0.10 -0.04 1.87 1.93 3daaA1 LYS 232 HB3 -0.00 -0.07 0.18 -0.04 1.79 1.86 3daaA1 LYS 232 HG2 0.02 0.00 -0.03 -0.04 1.46 1.41 3daaA1 LYS 232 HG3 0.04 -0.02 -0.22 -0.04 1.46 1.22 3daaA1 LYS 232 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.62 3daaA1 LYS 232 HD3 0.01 -0.05 -0.00 -0.04 1.68 1.60 3daaA1 LYS 232 HE2 0.02 -0.07 -0.04 -0.04 2.99 2.86 3daaA1 LYS 232 HE3 0.03 -0.00 -0.03 -0.04 2.99 2.95 3daaA1 MET 233 H -0.03 0.34 -0.37 -0.55 8.47 7.87 3daaA1 MET 233 HA -0.07 -0.01 0.57 -0.75 4.52 4.26 3daaA1 MET 233 HB2 -0.06 0.16 0.09 -0.04 2.15 2.30 3daaA1 MET 233 HB3 -0.07 0.00 0.18 -0.04 2.03 2.10 3daaA1 MET 233 HG2 -0.23 0.20 0.01 -0.04 2.63 2.58 3daaA1 MET 233 HG3 -0.37 -0.07 0.07 -0.04 2.56 2.15 3daaA1 MET 233 HE3 -0.88 -0.01 -0.18 -0.04 2.10 0.99 3daaA1 ASP 234 H 0.01 0.28 0.46 -0.55 8.40 8.61 3daaA1 ASP 234 HA 0.04 0.09 0.57 -0.75 4.63 4.57 3daaA1 ASP 234 HB2 0.07 0.01 0.15 -0.04 2.71 2.90 3daaA1 ASP 234 HB3 0.09 -0.06 0.06 -0.04 2.70 2.74 3daaA1 GLU 235 H 0.06 0.42 0.24 -0.55 8.60 8.77 3daaA1 GLU 235 HA 0.09 0.27 0.75 -0.75 4.29 4.65 3daaA1 GLU 235 HB2 0.19 -0.05 -0.07 -0.04 2.09 2.12 3daaA1 GLU 235 HB3 0.18 -0.01 0.07 -0.04 1.99 2.19 3daaA1 GLU 235 HG2 0.13 0.23 -0.12 -0.04 2.34 2.54 3daaA1 GLU 235 HG3 0.16 -0.06 -0.32 -0.04 2.34 2.08 3daaA1 LEU 236 H 0.15 0.31 0.22 -0.55 8.37 8.50 3daaA1 LEU 236 HA 0.06 0.22 0.88 -0.75 4.35 4.76 3daaA1 LEU 236 HB2 0.04 0.02 -0.31 -0.04 1.64 1.35 3daaA1 LEU 236 HB3 0.08 0.11 0.05 -0.04 1.64 1.83 3daaA1 LEU 236 HG 0.08 -0.01 0.03 -0.04 1.64 1.69 3daaA1 LEU 236 HD13 0.00 0.03 0.09 -0.04 0.93 1.01 3daaA1 LEU 236 HD23 0.06 -0.01 -0.16 -0.04 0.89 0.75 3daaA1 PHE 237 H -0.07 0.62 0.34 -0.55 8.34 8.68 3daaA1 PHE 237 HA 0.08 0.06 0.59 -0.75 4.62 4.60 3daaA1 PHE 237 HB2 0.03 0.14 -0.26 -0.04 3.15 3.01 3daaA1 PHE 237 HB3 0.04 0.02 -0.19 -0.04 3.06 2.89 3daaA1 PHE 237 HD2 0.03 0.02 -0.42 -0.04 7.28 6.87 3daaA1 PHE 237 HE2 -0.29 -0.03 -0.27 -0.04 7.38 6.75 3daaA1 PHE 237 HZ -0.52 0.03 -0.21 -0.04 7.32 6.57 3daaA1 VAL 238 H 0.30 0.73 0.27 -0.55 8.24 8.98 3daaA1 VAL 238 HA 0.21 0.26 1.10 -0.75 4.13 4.95 3daaA1 VAL 238 HB 0.17 -0.06 0.01 -0.04 2.12 2.20 3daaA1 VAL 238 HG13 0.13 -0.03 -0.22 -0.04 0.97 0.81 3daaA1 VAL 238 HG23 0.22 0.03 -0.09 -0.04 0.95 1.06 3daaA1 THR 239 H 0.25 0.50 0.33 -0.55 8.28 8.81 3daaA1 THR 239 HA 0.16 0.60 1.06 -0.75 4.39 5.45 3daaA1 THR 239 HB 0.16 -0.06 -0.13 -0.04 4.32 4.25 3daaA1 THR 239 HG23 0.23 0.04 -0.30 -0.04 1.22 1.14 3daaA1 SER 240 H 0.12 0.55 0.22 -0.55 8.46 8.80 3daaA1 SER 240 HA 0.14 0.01 0.50 -0.75 4.49 4.38 3daaA1 SER 240 HB2 0.10 0.10 0.28 -0.04 3.95 4.40 3daaA1 SER 240 HB3 0.12 0.15 -0.07 -0.04 3.93 4.09 3daaA1 THR 241 H 0.15 0.20 0.19 -0.55 8.28 8.27 3daaA1 THR 241 HA 0.28 0.07 0.43 -0.75 4.39 4.42 3daaA1 THR 241 HB 0.08 0.01 0.13 -0.04 4.32 4.50 3daaA1 THR 241 HG23 0.11 0.07 -0.10 -0.04 1.22 1.25 3daaA1 THR 242 H 0.09 0.02 -0.18 -0.55 8.28 7.65 3daaA1 THR 242 HA 0.08 0.24 0.62 -0.75 4.39 4.59 3daaA1 THR 242 HB 0.06 0.10 -0.02 -0.04 4.32 4.41 3daaA1 THR 242 HG23 -0.08 0.00 -0.12 -0.04 1.22 0.98 3daaA1 SER 243 H 0.12 -0.08 -0.24 -0.55 8.46 7.71 3daaA1 SER 243 HA 0.11 0.21 0.63 -0.75 4.49 4.69 3daaA1 SER 243 HB2 0.16 -0.08 -0.13 -0.04 3.95 3.85 3daaA1 SER 243 HB3 0.18 0.04 -0.08 -0.04 3.93 4.03 3daaA1 GLU 244 H 0.09 0.33 -0.18 -0.55 8.60 8.29 3daaA1 GLU 244 HA -0.15 -0.01 0.27 -0.75 4.29 3.65 3daaA1 GLU 244 HB2 -0.06 0.18 -0.19 -0.04 2.09 1.98 3daaA1 GLU 244 HB3 -0.39 -0.05 0.12 -0.04 1.99 1.63 3daaA1 GLU 244 HG2 0.29 -0.02 -0.02 -0.04 2.34 2.55 3daaA1 GLU 244 HG3 0.15 0.04 -0.24 -0.04 2.34 2.25 3daaA1 ILE 245 H -0.33 0.17 0.09 -0.55 8.25 7.64 3daaA1 ILE 245 HA -0.12 0.17 0.85 -0.75 4.18 4.33 3daaA1 ILE 245 HB -0.36 0.02 0.17 -0.04 1.89 1.69 3daaA1 ILE 245 HG12 -0.38 -0.00 -0.17 -0.04 1.49 0.90 3daaA1 ILE 245 HG13 -0.75 -0.10 -0.19 -0.04 1.21 0.13 3daaA1 ILE 245 HG23 -0.79 -0.00 -0.16 -0.04 0.93 -0.06 3daaA1 ILE 245 HD13 -0.32 -0.00 -0.20 -0.04 0.88 0.31 3daaA1 THR 246 H 0.08 0.53 0.04 -0.55 8.28 8.38 3daaA1 THR 246 HA -0.04 0.26 0.82 -0.75 4.39 4.67 3daaA1 THR 246 HB 0.11 -0.12 0.06 -0.04 4.32 4.33 3daaA1 THR 246 HG23 -0.16 0.00 -0.21 -0.04 1.22 0.81 3daaA1 PRO 247 HA 0.17 0.06 0.73 -0.51 4.44 4.89 3daaA1 PRO 247 HB2 0.03 0.02 -0.04 -0.04 2.28 2.26 3daaA1 PRO 247 HB3 0.02 -0.06 0.08 -0.04 2.02 2.02 3daaA1 PRO 247 HG2 -0.02 -0.04 0.10 -0.04 2.03 2.02 3daaA1 PRO 247 HG3 -0.03 0.17 0.00 -0.04 2.03 2.13 3daaA1 PRO 247 HD2 -0.05 0.16 0.33 -0.04 3.68 4.07 3daaA1 PRO 247 HD3 -0.08 0.23 0.12 -0.04 3.65 3.88 3daaA1 VAL 248 H 0.14 0.65 0.27 -0.55 8.24 8.75 3daaA1 VAL 248 HA 0.05 0.15 0.87 -0.75 4.13 4.45 3daaA1 VAL 248 HB 0.08 -0.03 -0.09 -0.04 2.12 2.04 3daaA1 VAL 248 HG13 0.01 -0.01 -0.20 -0.04 0.97 0.72 3daaA1 VAL 248 HG23 0.11 -0.01 -0.21 -0.04 0.95 0.79 3daaA1 ILE 249 H 0.02 0.47 0.21 -0.55 8.25 8.40 3daaA1 ILE 249 HA 0.03 0.19 0.87 -0.75 4.18 4.52 3daaA1 ILE 249 HB 0.01 0.01 -0.00 -0.04 1.89 1.87 3daaA1 ILE 249 HG12 -0.00 0.23 -0.08 -0.04 1.49 1.60 3daaA1 ILE 249 HG13 0.00 -0.04 -0.05 -0.04 1.21 1.08 3daaA1 ILE 249 HG23 0.02 0.01 -0.33 -0.04 0.93 0.59 3daaA1 ILE 249 HD13 0.00 -0.01 -0.25 -0.04 0.88 0.58 3daaA1 GLU 250 H 0.00 0.26 0.12 -0.55 8.60 8.44 3daaA1 GLU 250 HA -0.00 0.27 0.69 -0.75 4.29 4.49 3daaA1 GLU 250 HB2 0.00 0.13 -0.36 -0.04 2.09 1.82 3daaA1 GLU 250 HB3 -0.00 -0.07 -0.07 -0.04 1.99 1.81 3daaA1 GLU 250 HG2 -0.01 -0.18 -0.43 -0.04 2.34 1.68 3daaA1 GLU 250 HG3 -0.00 0.09 -0.60 -0.04 2.34 1.80 3daaA1 ILE 251 H -0.03 0.85 0.12 -0.55 8.25 8.64 3daaA1 ILE 251 HA -0.13 0.27 0.97 -0.75 4.18 4.54 3daaA1 ILE 251 HB -0.11 0.08 0.07 -0.04 1.89 1.88 3daaA1 ILE 251 HG12 -0.20 -0.04 -0.22 -0.04 1.49 0.99 3daaA1 ILE 251 HG13 -0.08 0.00 -0.45 -0.04 1.21 0.65 3daaA1 ILE 251 HG23 -0.82 -0.03 -0.26 -0.04 0.93 -0.22 3daaA1 ILE 251 HD13 -0.22 -0.00 -0.21 -0.04 0.88 0.41 3daaA1 ASP 252 H -0.07 0.51 0.25 -0.55 8.40 8.54 3daaA1 ASP 252 HA -0.01 0.08 0.38 -0.75 4.63 4.33 3daaA1 ASP 252 HB2 0.03 0.13 -0.06 -0.04 2.71 2.77 3daaA1 ASP 252 HB3 0.03 0.03 0.26 -0.04 2.70 2.98 3daaA1 GLY 253 H -0.01 0.09 -0.20 -0.55 8.43 7.76 3daaA1 GLY 253 HA2 0.00 0.01 0.26 -0.51 4.01 3.77 3daaA1 GLY 253 HA3 0.01 0.12 0.45 -0.51 4.01 4.09 3daaA1 LYS 254 H 0.01 0.42 -0.77 -0.55 8.42 7.53 3daaA1 LYS 254 HA 0.02 0.09 0.74 -0.75 4.32 4.42 3daaA1 LYS 254 HB2 0.04 0.03 0.13 -0.04 1.87 2.03 3daaA1 LYS 254 HB3 0.04 0.05 0.03 -0.04 1.79 1.86 3daaA1 LYS 254 HG2 0.04 0.17 0.03 -0.04 1.46 1.66 3daaA1 LYS 254 HG3 0.06 -0.07 0.03 -0.04 1.46 1.43 3daaA1 LYS 254 HD2 0.04 -0.06 -0.01 -0.04 1.69 1.62 3daaA1 LYS 254 HD3 0.03 0.01 -0.00 -0.04 1.68 1.68 3daaA1 LYS 254 HE2 0.02 -0.21 -0.86 -0.04 2.99 1.90 3daaA1 LYS 254 HE3 0.03 0.05 -0.03 -0.04 2.99 3.00 3daaA1 LEU 255 H 0.02 0.14 0.16 -0.55 8.37 8.14 3daaA1 LEU 255 HA 0.01 0.09 0.53 -0.75 4.35 4.23 3daaA1 LEU 255 HB2 0.02 -0.00 0.07 -0.04 1.64 1.69 3daaA1 LEU 255 HB3 0.01 0.04 -0.23 -0.04 1.64 1.42 3daaA1 LEU 255 HG 0.01 -0.02 0.02 -0.04 1.64 1.61 3daaA1 LEU 255 HD13 0.01 0.01 -0.08 -0.04 0.93 0.83 3daaA1 LEU 255 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.79 3daaA1 ILE 256 H 0.02 0.59 0.13 -0.55 8.25 8.44 3daaA1 ILE 256 HA 0.03 0.18 0.63 -0.75 4.18 4.27 3daaA1 ILE 256 HB 0.03 -0.02 0.15 -0.04 1.89 2.02 3daaA1 ILE 256 HG12 0.01 -0.09 -0.47 -0.04 1.49 0.91 3daaA1 ILE 256 HG13 0.03 0.01 -0.23 -0.04 1.21 0.97 3daaA1 ILE 256 HG23 0.04 0.01 -0.23 -0.04 0.93 0.71 3daaA1 ILE 256 HD13 0.03 0.03 -0.18 -0.04 0.88 0.72 3daaA1 ARG 257 H 0.02 0.30 0.13 -0.55 8.46 8.37 3daaA1 ARG 257 HA 0.02 0.03 0.35 -0.75 4.34 3.99 3daaA1 ARG 257 HB2 0.03 0.19 -0.07 -0.04 1.90 2.02 3daaA1 ARG 257 HB3 0.03 -0.16 0.41 -0.04 1.80 2.04 3daaA1 ARG 257 HG2 0.03 -0.00 0.10 -0.04 1.67 1.75 3daaA1 ARG 257 HG3 0.03 0.00 0.11 -0.04 1.67 1.77 3daaA1 ARG 257 HD2 0.04 0.10 0.16 -0.04 3.22 3.48 3daaA1 ARG 257 HD3 0.03 -0.04 0.10 -0.04 3.22 3.27 3daaA1 ASP 258 H 0.02 0.14 0.27 -0.55 8.40 8.29 3daaA1 ASP 258 HA 0.02 0.17 0.63 -0.75 4.63 4.69 3daaA1 ASP 258 HB2 0.02 -0.02 0.09 -0.04 2.71 2.76 3daaA1 ASP 258 HB3 0.01 0.02 0.15 -0.04 2.70 2.84 3daaA1 GLY 259 H 0.02 0.55 -0.25 -0.55 8.43 8.20 3daaA1 GLY 259 HA2 0.02 0.17 0.38 -0.51 4.01 4.06 3daaA1 GLY 259 HA3 0.01 0.04 0.49 -0.51 4.01 4.04 3daaA1 LYS 260 H 0.02 0.04 -0.07 -0.55 8.42 7.86 3daaA1 LYS 260 HA 0.01 0.23 0.88 -0.75 4.32 4.68 3daaA1 LYS 260 HB2 0.01 -0.08 -0.06 -0.04 1.87 1.70 3daaA1 LYS 260 HB3 0.00 0.03 0.04 -0.04 1.79 1.82 3daaA1 LYS 260 HG2 0.00 0.11 -0.21 -0.04 1.46 1.33 3daaA1 LYS 260 HG3 0.01 0.02 -0.31 -0.04 1.46 1.13 3daaA1 LYS 260 HD2 0.01 -0.07 -0.03 -0.04 1.69 1.56 3daaA1 LYS 260 HD3 0.00 0.00 -0.02 -0.04 1.68 1.63 3daaA1 LYS 260 HE2 0.01 0.03 -0.01 -0.04 2.99 2.97 3daaA1 LYS 260 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.89 3daaA1 VAL 261 H 0.00 0.20 0.12 -0.55 8.24 8.01 3daaA1 VAL 261 HA 0.02 -0.00 0.45 -0.75 4.13 3.85 3daaA1 VAL 261 HB -0.01 -0.02 0.13 -0.04 2.12 2.18 3daaA1 VAL 261 HG13 -0.02 0.02 -0.06 -0.04 0.97 0.87 3daaA1 VAL 261 HG23 -0.01 0.07 -0.04 -0.04 0.95 0.92 3daaA1 GLY 262 H 0.06 0.07 0.22 -0.55 8.43 8.23 3daaA1 GLY 262 HA2 0.04 0.15 0.45 -0.51 4.01 4.15 3daaA1 GLY 262 HA3 0.09 -0.05 0.35 -0.51 4.01 3.89 3daaA1 GLU 263 H 0.04 0.17 0.16 -0.55 8.60 8.43 3daaA1 GLU 263 HA -0.09 0.18 0.41 -0.75 4.29 4.02 3daaA1 GLU 263 HB2 -0.09 0.08 0.13 -0.04 2.09 2.17 3daaA1 GLU 263 HB3 -0.11 -0.07 0.14 -0.04 1.99 1.91 3daaA1 GLU 263 HG2 -0.57 -0.02 -0.29 -0.04 2.34 1.43 3daaA1 GLU 263 HG3 -0.25 0.05 0.02 -0.04 2.34 2.11 3daaA1 TRP 264 H 0.25 0.09 -0.06 -0.55 7.97 7.70 3daaA1 TRP 264 HA -0.00 0.16 0.53 -0.75 4.62 4.55 3daaA1 TRP 264 HB2 0.05 -0.06 -0.03 -0.04 3.23 3.15 3daaA1 TRP 264 HB3 0.03 0.09 -0.09 -0.04 3.23 3.23 3daaA1 TRP 264 HD1 0.03 -0.08 -0.00 -0.04 7.22 7.13 3daaA1 TRP 264 HE1 0.02 0.01 -0.01 -0.04 10.20 10.18 3daaA1 TRP 264 HE3 0.01 -0.05 -0.03 -0.04 7.59 7.47 3daaA1 TRP 264 HZ2 0.01 0.00 0.01 -0.04 7.44 7.42 3daaA1 TRP 264 HZ3 0.01 0.10 -0.07 -0.04 7.13 7.13 3daaA1 TRP 264 HH2 0.00 0.09 -0.00 -0.04 7.19 7.24 3daaA1 THR 265 H 0.15 0.05 -0.38 -0.55 8.28 7.55 3daaA1 THR 265 HA -0.16 0.06 0.28 -0.75 4.39 3.82 3daaA1 THR 265 HB 0.00 0.17 0.01 -0.04 4.32 4.46 3daaA1 THR 265 HG23 -0.24 0.02 -0.12 -0.04 1.22 0.84 3daaA1 ARG 266 H -0.03 0.32 -0.37 -0.55 8.46 7.82 3daaA1 ARG 266 HA -0.07 0.08 0.37 -0.75 4.34 3.96 3daaA1 ARG 266 HB2 -0.08 0.13 0.16 -0.04 1.90 2.06 3daaA1 ARG 266 HB3 -0.07 -0.03 -0.03 -0.04 1.80 1.63 3daaA1 ARG 266 HG2 -0.04 0.17 -0.05 -0.04 1.67 1.70 3daaA1 ARG 266 HG3 -0.05 -0.02 -0.04 -0.04 1.67 1.51 3daaA1 ARG 266 HD2 -0.05 -0.04 0.01 -0.04 3.22 3.09 3daaA1 ARG 266 HD3 -0.06 -0.01 -0.03 -0.04 3.22 3.08 3daaA1 LYS 267 H -0.09 0.41 -0.09 -0.55 8.42 8.10 3daaA1 LYS 267 HA -0.08 0.03 0.39 -0.75 4.32 3.92 3daaA1 LYS 267 HB2 -0.03 0.03 0.15 -0.04 1.87 1.98 3daaA1 LYS 267 HB3 -0.04 0.01 -0.03 -0.04 1.79 1.69 3daaA1 LYS 267 HG2 -0.22 -0.01 0.03 -0.04 1.46 1.22 3daaA1 LYS 267 HG3 -0.32 0.11 0.07 -0.04 1.46 1.27 3daaA1 LYS 267 HD2 -1.13 -0.07 -0.03 -0.04 1.69 0.42 3daaA1 LYS 267 HD3 -0.49 0.06 -0.02 -0.04 1.68 1.19 3daaA1 LYS 267 HE2 -0.70 -0.03 -0.07 -0.04 2.99 2.15 3daaA1 LYS 267 HE3 -1.40 -0.02 -0.05 -0.04 2.99 1.48 3daaA1 LEU 268 H 0.01 0.61 -0.26 -0.55 8.37 8.18 3daaA1 LEU 268 HA 0.03 0.03 0.37 -0.75 4.35 4.03 3daaA1 LEU 268 HB2 -0.18 0.10 0.08 -0.04 1.64 1.60 3daaA1 LEU 268 HB3 -0.13 -0.07 -0.06 -0.04 1.64 1.34 3daaA1 LEU 268 HG 0.17 0.14 -0.02 -0.04 1.64 1.88 3daaA1 LEU 268 HD13 0.09 -0.04 -0.20 -0.04 0.93 0.75 3daaA1 LEU 268 HD23 0.09 0.01 -0.11 -0.04 0.89 0.83 3daaA1 GLN 269 H -0.11 0.58 -0.16 -0.55 8.47 8.24 3daaA1 GLN 269 HA -0.07 -0.05 0.38 -0.75 4.36 3.87 3daaA1 GLN 269 HB2 -0.08 0.13 0.19 -0.04 2.15 2.34 3daaA1 GLN 269 HB3 -0.06 -0.05 -0.00 -0.04 2.02 1.87 3daaA1 GLN 269 HG2 -0.19 -0.10 0.10 -0.04 2.40 2.17 3daaA1 GLN 269 HG3 -0.24 0.06 0.07 -0.04 2.39 2.24 3daaA1 GLN 269 HE21 -0.09 0.40 0.21 -0.04 6.97 7.45 3daaA1 GLN 269 HE22 -0.15 0.33 0.22 -0.04 7.69 8.06 3daaA1 LYS 270 H -0.03 0.55 -0.25 -0.55 8.42 8.13 3daaA1 LYS 270 HA -0.01 0.00 0.39 -0.75 4.32 3.95 3daaA1 LYS 270 HB2 -0.04 0.07 0.12 -0.04 1.87 1.98 3daaA1 LYS 270 HB3 -0.02 0.16 0.17 -0.04 1.79 2.06 3daaA1 LYS 270 HG2 -0.02 -0.01 -0.13 -0.04 1.46 1.26 3daaA1 LYS 270 HG3 -0.03 -0.04 0.03 -0.04 1.46 1.39 3daaA1 LYS 270 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.57 3daaA1 LYS 270 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.60 3daaA1 LYS 270 HE2 -0.03 0.00 -0.03 -0.04 2.99 2.89 3daaA1 LYS 270 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 3daaA1 GLN 271 H 0.02 0.48 -0.15 -0.55 8.47 8.28 3daaA1 GLN 271 HA 0.01 0.04 0.41 -0.75 4.36 4.06 3daaA1 GLN 271 HB2 0.03 0.06 0.09 -0.04 2.15 2.30 3daaA1 GLN 271 HB3 0.06 0.06 0.08 -0.04 2.02 2.19 3daaA1 GLN 271 HG2 0.05 0.07 0.04 -0.04 2.40 2.52 3daaA1 GLN 271 HG3 0.04 -0.05 -0.07 -0.04 2.39 2.27 3daaA1 GLN 271 HE21 0.01 0.00 -0.03 -0.04 6.97 6.92 3daaA1 GLN 271 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.64 3daaA1 PHE 272 H 0.15 0.51 -0.20 -0.55 8.34 8.25 3daaA1 PHE 272 HA -0.00 0.00 0.42 -0.75 4.62 4.29 3daaA1 PHE 272 HB2 -0.04 0.02 0.05 -0.04 3.15 3.14 3daaA1 PHE 272 HB3 -0.07 0.16 0.14 -0.04 3.06 3.25 3daaA1 PHE 272 HD2 -0.02 0.06 -0.17 -0.04 7.28 7.11 3daaA1 PHE 272 HE2 0.06 -0.03 -0.06 -0.04 7.38 7.31 3daaA1 PHE 272 HZ 0.13 -0.02 -0.04 -0.04 7.32 7.35 3daaA1 GLU 273 H 0.07 0.48 -0.30 -0.55 8.60 8.30 3daaA1 GLU 273 HA -0.12 -0.04 0.40 -0.75 4.29 3.78 3daaA1 GLU 273 HB2 0.02 0.09 0.14 -0.04 2.09 2.31 3daaA1 GLU 273 HB3 -0.03 0.19 0.09 -0.04 1.99 2.21 3daaA1 GLU 273 HG2 -0.03 -0.02 0.00 -0.04 2.34 2.25 3daaA1 GLU 273 HG3 -0.07 -0.01 0.05 -0.04 2.34 2.27 3daaA1 THR 274 H -0.06 0.31 -0.43 -0.55 8.28 7.54 3daaA1 THR 274 HA -0.07 0.06 0.47 -0.75 4.39 4.09 3daaA1 THR 274 HB -0.04 -0.07 0.11 -0.04 4.32 4.28 3daaA1 THR 274 HG23 -0.03 0.02 0.06 -0.04 1.22 1.24 3daaA1 LYS 275 H -0.23 0.34 -0.48 -0.55 8.42 7.50 3daaA1 LYS 275 HA -0.06 0.09 0.64 -0.75 4.32 4.24 3daaA1 LYS 275 HB2 -0.40 0.17 0.10 -0.04 1.87 1.70 3daaA1 LYS 275 HB3 0.08 -0.15 0.04 -0.04 1.79 1.72 3daaA1 LYS 275 HG2 -0.08 0.16 -0.00 -0.04 1.46 1.50 3daaA1 LYS 275 HG3 -0.04 -0.08 0.00 -0.04 1.46 1.30 3daaA1 LYS 275 HD2 0.02 -0.09 0.00 -0.04 1.69 1.58 3daaA1 LYS 275 HD3 -0.02 0.08 -0.11 -0.04 1.68 1.59 3daaA1 LYS 275 HE2 0.02 -0.04 -0.05 -0.04 2.99 2.87 3daaA1 LYS 275 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.87 3daaA1 ILE 276 H -0.42 0.20 -0.16 -0.55 8.25 7.32 3daaA1 ILE 276 HA -0.91 -0.05 0.37 -0.75 4.18 2.83 3daaA1 ILE 276 HB -0.36 0.18 0.13 -0.04 1.89 1.79 3daaA1 ILE 276 HG12 -0.54 0.10 0.10 -0.04 1.49 1.11 3daaA1 ILE 276 HG13 -0.39 -0.05 0.03 -0.04 1.21 0.75 3daaA1 ILE 276 HG23 -0.80 0.01 -0.11 -0.04 0.93 -0.01 3daaA1 ILE 276 HD13 -1.19 -0.04 -0.03 -0.04 0.88 -0.42 3daaA1 PRO 277 HA -0.01 0.14 0.26 -0.51 4.44 4.31 3daaA1 PRO 277 HB2 0.10 0.09 0.08 -0.04 2.28 2.51 3daaA1 PRO 277 HB3 0.09 0.01 0.03 -0.04 2.02 2.11 3daaA1 PRO 277 HG2 0.31 -0.01 -0.17 -0.04 2.03 2.12 3daaA1 PRO 277 HG3 0.23 0.04 0.01 -0.04 2.03 2.27 3daaA1 PRO 277 HD2 -0.55 0.05 0.13 -0.04 3.68 3.27 3daaA1 PRO 277 HD3 -0.42 0.09 0.19 -0.04 3.65 3.47