============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. PHE 5 1.000 14.679 16.430 34.222 -99.200 -91.000 TYR 16 0.840 6.008 13.486 19.246 -99.200 -91.000 TYR 20 0.840 2.900 17.634 31.642 -99.200 -91.000 HIS 61 0.900 20.921 28.182 13.393 -99.200 -91.000 HIS 72 0.900 12.723 4.269 24.501 -99.200 -91.000 TYR 78 0.840 8.455 11.752 31.085 -99.200 -91.000 PHE 81 1.000 12.115 19.236 22.815 -99.200 -91.000 PHE 83 1.000 9.950 28.031 29.897 -99.200 -91.000 HIS 85 0.900 11.905 33.004 29.003 -99.200 -91.000 PHE 91 1.000 5.929 39.703 21.083 -99.200 -91.000 TYR 108 0.840 10.964 38.067 17.539 -99.200 -91.000 PHE 110 1.000 19.789 38.550 9.382 -99.200 -91.000 PHE 118 1.000 22.328 24.090 11.324 -99.200 -91.000 HIS 120 0.900 14.739 24.560 4.068 -99.200 -91.000 HIS 122 0.900 22.775 20.928 8.602 -99.200 -91.000 HIS 126 0.900 8.902 23.213 11.447 -99.200 -91.000 PHE 147 1.000 12.734 21.137 13.550 -99.200 -91.000 PHE 153 1.000 15.606 18.383 1.404 -99.200 -91.000 TYR 160 0.840 9.980 13.473 0.510 -99.200 -91.000 HIS 161 0.900 -1.760 16.968 -0.862 -99.200 -91.000 TRP 167 1.040 -5.977 29.897 8.486 -99.200 -91.000 TRP6 167 1.020 -6.239 30.943 10.577 -99.200 -91.000 TYR 168 0.840 0.324 30.140 9.236 -99.200 -91.000 TYR 179 0.840 8.711 14.757 -8.318 -99.200 -91.000 TYR 180 0.840 5.795 18.429 0.037 -99.200 -91.000 TRP 187 1.040 2.688 30.174 1.113 -99.200 -91.000 TRP6 187 1.020 2.296 31.284 -0.923 -99.200 -91.000 PHE 193 1.000 8.322 40.478 6.140 -99.200 -91.000 PHE 203 1.000 -2.585 34.817 1.231 -99.200 -91.000 PHE 213 1.000 -11.717 29.633 -5.615 -99.200 -91.000 PHE 216 1.000 -5.880 30.741 -7.097 -99.200 -91.000 TRP 227 1.040 3.743 27.602 -10.648 -99.200 -91.000 TRP6 227 1.020 2.340 27.111 -8.808 -99.200 -91.000 TYR 236 0.840 -5.530 26.030 -13.264 -99.200 -91.000 PHE 240 1.000 -8.746 26.737 -9.258 -99.200 -91.000 TRP 243 1.040 -10.913 36.896 -7.607 -99.200 -91.000 TRP6 243 1.020 -11.076 34.596 -7.114 -99.200 -91.000 PHE 248 1.000 3.230 41.276 -2.245 -99.200 -91.000 HIS 268 0.900 7.751 34.349 -8.351 -99.200 -91.000 TYR 269 0.840 0.280 32.565 -7.152 -99.200 -91.000 HIS 283 0.900 15.144 42.009 0.037 -99.200 -91.000 PHE 285 1.000 12.505 43.878 6.118 -99.200 -91.000 PHE 286 1.000 16.263 40.243 6.758 -99.200 -91.000 HIS 295 0.900 7.439 45.549 22.459 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ddpA1 SER 0 HA 0.02 0.03 0.20 -0.75 4.49 3.99 3ddpA1 SER 0 HB2 0.03 -0.05 0.00 -0.04 3.95 3.89 3ddpA1 SER 0 HB3 0.03 0.01 -0.12 -0.04 3.93 3.82 3ddpA1 MET 1 H -0.02 0.23 0.07 -0.55 8.47 8.20 3ddpA1 MET 1 HA 0.08 0.18 0.80 -0.75 4.52 4.83 3ddpA1 MET 1 HB2 -0.15 0.03 0.03 -0.04 2.15 2.02 3ddpA1 MET 1 HB3 -0.24 0.02 0.11 -0.04 2.03 1.87 3ddpA1 MET 1 HG2 -0.25 -0.02 -0.18 -0.04 2.63 2.14 3ddpA1 MET 1 HG3 -1.22 -0.01 -0.08 -0.04 2.56 1.21 3ddpA1 MET 1 HE3 -0.75 -0.01 -0.08 -0.04 2.10 1.22 3ddpA1 GLU 2 H 0.01 0.22 -0.22 -0.55 8.60 8.06 3ddpA1 GLU 2 HA -0.01 0.10 0.25 -0.75 4.29 3.88 3ddpA1 GLU 2 HB2 -0.01 0.03 0.08 -0.04 2.09 2.14 3ddpA1 GLU 2 HB3 -0.02 0.00 0.02 -0.04 1.99 1.95 3ddpA1 GLU 2 HG2 -0.02 0.00 -0.02 -0.04 2.34 2.27 3ddpA1 GLU 2 HG3 -0.03 0.00 -0.15 -0.04 2.34 2.13 3ddpA1 ASN 3 H -0.03 0.09 -0.39 -0.55 8.53 7.65 3ddpA1 ASN 3 HA -0.14 0.13 0.41 -0.75 4.76 4.41 3ddpA1 ASN 3 HB2 -0.38 0.06 -0.03 -0.04 2.88 2.48 3ddpA1 ASN 3 HB3 -0.41 -0.13 0.07 -0.04 2.79 2.28 3ddpA1 ASN 3 HD21 -0.07 0.03 -0.04 -0.04 7.03 6.90 3ddpA1 ASN 3 HD22 -0.13 0.03 -0.04 -0.04 7.74 7.56 3ddpA1 PHE 4 H 0.11 0.46 -0.34 -0.55 8.34 8.02 3ddpA1 PHE 4 HA -0.04 0.23 1.02 -0.75 4.62 5.08 3ddpA1 PHE 4 HB2 -0.10 0.06 0.01 -0.04 3.15 3.08 3ddpA1 PHE 4 HB3 -0.05 -0.00 -0.13 -0.04 3.06 2.83 3ddpA1 PHE 4 HD2 -0.06 0.05 -0.20 -0.04 7.28 7.03 3ddpA1 PHE 4 HE2 -0.03 0.03 -0.14 -0.04 7.38 7.20 3ddpA1 PHE 4 HZ -0.02 0.01 -0.14 -0.04 7.32 7.14 3ddpA1 GLN 5 H 0.07 0.50 0.26 -0.55 8.47 8.76 3ddpA1 GLN 5 HA 0.02 0.18 0.96 -0.75 4.36 4.76 3ddpA1 GLN 5 HB2 -0.01 0.03 -0.01 -0.04 2.15 2.12 3ddpA1 GLN 5 HB3 0.00 -0.09 0.12 -0.04 2.02 2.01 3ddpA1 GLN 5 HG2 -0.01 -0.03 -0.03 -0.04 2.40 2.29 3ddpA1 GLN 5 HG3 -0.00 0.08 -0.26 -0.04 2.39 2.17 3ddpA1 GLN 5 HE21 -0.02 -0.10 0.06 -0.04 6.97 6.87 3ddpA1 GLN 5 HE22 -0.01 0.37 0.06 -0.04 7.69 8.07 3ddpA1 LYS 6 H -0.02 0.17 0.06 -0.55 8.42 8.08 3ddpA1 LYS 6 HA 0.01 0.08 0.61 -0.75 4.32 4.27 3ddpA1 LYS 6 HB2 -0.08 -0.01 0.11 -0.04 1.87 1.86 3ddpA1 LYS 6 HB3 -0.08 0.02 -0.12 -0.04 1.79 1.57 3ddpA1 LYS 6 HG2 -0.20 0.01 -0.05 -0.04 1.46 1.18 3ddpA1 LYS 6 HG3 -0.13 -0.01 -0.05 -0.04 1.46 1.24 3ddpA1 LYS 6 HD2 -0.24 0.01 -0.03 -0.04 1.69 1.39 3ddpA1 LYS 6 HD3 -0.50 0.00 -0.07 -0.04 1.68 1.07 3ddpA1 LYS 6 HE2 -0.73 -0.01 -0.06 -0.04 2.99 2.16 3ddpA1 LYS 6 HE3 -1.46 -0.01 -0.07 -0.04 2.99 1.41 3ddpA1 VAL 7 H 0.04 0.63 0.39 -0.55 8.24 8.75 3ddpA1 VAL 7 HA 0.01 0.14 0.76 -0.75 4.13 4.28 3ddpA1 VAL 7 HB -0.01 -0.07 0.02 -0.04 2.12 2.03 3ddpA1 VAL 7 HG13 -0.02 -0.00 -0.10 -0.04 0.97 0.81 3ddpA1 VAL 7 HG23 -0.03 0.01 -0.08 -0.04 0.95 0.81 3ddpA1 GLU 8 H 0.07 0.24 0.27 -0.55 8.60 8.63 3ddpA1 GLU 8 HA 0.10 0.11 0.38 -0.75 4.29 4.12 3ddpA1 GLU 8 HB2 0.06 0.05 0.13 -0.04 2.09 2.29 3ddpA1 GLU 8 HB3 0.05 0.14 0.13 -0.04 1.99 2.26 3ddpA1 GLU 8 HG2 0.03 -0.13 -0.16 -0.04 2.34 2.05 3ddpA1 GLU 8 HG3 0.06 0.02 -0.10 -0.04 2.34 2.28 3ddpA1 LYS 9 H 0.13 0.16 0.16 -0.55 8.42 8.31 3ddpA1 LYS 9 HA 0.07 0.03 0.81 -0.75 4.32 4.48 3ddpA1 LYS 9 HB2 0.17 -0.02 0.12 -0.04 1.87 2.10 3ddpA1 LYS 9 HB3 0.02 0.02 0.10 -0.04 1.79 1.90 3ddpA1 LYS 9 HG2 -0.19 0.00 -0.12 -0.04 1.46 1.11 3ddpA1 LYS 9 HG3 -0.61 0.01 0.04 -0.04 1.46 0.85 3ddpA1 LYS 9 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.59 3ddpA1 LYS 9 HD3 -0.03 0.01 -0.05 -0.04 1.68 1.57 3ddpA1 LYS 9 HE2 -0.12 -0.04 -0.12 -0.04 2.99 2.66 3ddpA1 LYS 9 HE3 -0.22 -0.00 -0.06 -0.04 2.99 2.66 3ddpA1 ILE 10 H -0.11 0.63 0.50 -0.55 8.25 8.72 3ddpA1 ILE 10 HA 0.00 0.17 0.84 -0.75 4.18 4.44 3ddpA1 ILE 10 HB -0.06 -0.04 -0.04 -0.04 1.89 1.70 3ddpA1 ILE 10 HG12 0.11 0.07 -0.05 -0.04 1.49 1.57 3ddpA1 ILE 10 HG13 0.09 -0.10 -0.12 -0.04 1.21 1.04 3ddpA1 ILE 10 HG23 -0.06 -0.00 -0.15 -0.04 0.93 0.68 3ddpA1 ILE 10 HD13 0.15 -0.01 -0.19 -0.04 0.88 0.79 3ddpA1 GLY 11 H -0.17 0.33 0.33 -0.55 8.43 8.38 3ddpA1 GLY 11 HA2 -0.10 0.07 0.28 -0.51 4.01 3.76 3ddpA1 GLY 11 HA3 -0.09 0.12 0.51 -0.51 4.01 4.04 3ddpA1 GLU 12 H -0.09 0.24 0.17 -0.55 8.60 8.38 3ddpA1 GLU 12 HA -0.13 0.13 1.05 -0.75 4.29 4.59 3ddpA1 GLU 12 HB2 -0.07 -0.02 0.13 -0.04 2.09 2.10 3ddpA1 GLU 12 HB3 -0.07 0.16 0.04 -0.04 1.99 2.07 3ddpA1 GLU 12 HG2 -0.05 0.03 -0.01 -0.04 2.34 2.27 3ddpA1 GLU 12 HG3 -0.09 0.01 -0.08 -0.04 2.34 2.13 3ddpA1 GLY 13 H -0.15 0.21 -0.05 -0.55 8.43 7.89 3ddpA1 GLY 13 HA2 -0.10 0.18 0.70 -0.51 4.01 4.28 3ddpA1 GLY 13 HA3 -0.16 -0.08 0.32 -0.51 4.01 3.58 3ddpA1 THR 14 H -0.09 0.05 0.11 -0.55 8.28 7.79 3ddpA1 THR 14 HA -0.00 0.12 0.43 -0.75 4.39 4.19 3ddpA1 THR 14 HB 0.13 -0.10 0.06 -0.04 4.32 4.37 3ddpA1 THR 14 HG23 0.08 0.02 -0.14 -0.04 1.22 1.15 3ddpA1 TYR 15 H -0.25 0.11 -0.05 -0.55 8.29 7.54 3ddpA1 TYR 15 HA -0.02 0.22 0.58 -0.75 4.56 4.58 3ddpA1 TYR 15 HB2 -0.01 -0.03 0.11 -0.04 3.06 3.09 3ddpA1 TYR 15 HB3 -0.01 0.06 -0.12 -0.04 2.98 2.87 3ddpA1 TYR 15 HD2 -0.01 -0.01 -0.18 -0.04 7.15 6.91 3ddpA1 TYR 15 HE2 0.02 0.04 -0.17 -0.04 6.85 6.70 3ddpA1 GLY 16 H 0.10 0.08 0.16 -0.55 8.43 8.23 3ddpA1 GLY 16 HA2 -0.00 -0.04 0.54 -0.51 4.01 4.00 3ddpA1 GLY 16 HA3 -0.09 0.07 0.42 -0.51 4.01 3.90 3ddpA1 VAL 17 H -0.09 0.46 0.44 -0.55 8.24 8.50 3ddpA1 VAL 17 HA -0.18 0.17 1.03 -0.75 4.13 4.40 3ddpA1 VAL 17 HB -0.08 -0.06 0.06 -0.04 2.12 2.01 3ddpA1 VAL 17 HG13 -0.57 0.00 -0.15 -0.04 0.97 0.21 3ddpA1 VAL 17 HG23 -0.09 0.01 -0.13 -0.04 0.95 0.70 3ddpA1 VAL 18 H -0.26 0.72 0.42 -0.55 8.24 8.57 3ddpA1 VAL 18 HA -0.10 0.51 1.21 -0.75 4.13 5.00 3ddpA1 VAL 18 HB -0.15 -0.10 0.09 -0.04 2.12 1.93 3ddpA1 VAL 18 HG13 -0.08 0.01 -0.19 -0.04 0.97 0.67 3ddpA1 VAL 18 HG23 -0.20 -0.00 -0.15 -0.04 0.95 0.56 3ddpA1 TYR 19 H 0.13 0.56 0.45 -0.55 8.29 8.88 3ddpA1 TYR 19 HA 0.03 0.03 1.12 -0.75 4.56 4.99 3ddpA1 TYR 19 HB2 0.05 -0.03 0.07 -0.04 3.06 3.11 3ddpA1 TYR 19 HB3 0.04 0.13 0.02 -0.04 2.98 3.13 3ddpA1 TYR 19 HD2 0.05 0.04 -0.11 -0.04 7.15 7.09 3ddpA1 TYR 19 HE2 0.02 -0.01 -0.06 -0.04 6.85 6.76 3ddpA1 LYS 20 H 0.16 0.60 0.38 -0.55 8.42 9.00 3ddpA1 LYS 20 HA 0.17 0.21 0.93 -0.75 4.32 4.88 3ddpA1 LYS 20 HB2 0.21 0.02 0.12 -0.04 1.87 2.18 3ddpA1 LYS 20 HB3 0.06 -0.10 0.22 -0.04 1.79 1.93 3ddpA1 LYS 20 HG2 -0.17 -0.01 -0.09 -0.04 1.46 1.15 3ddpA1 LYS 20 HG3 -0.45 0.03 0.04 -0.04 1.46 1.03 3ddpA1 LYS 20 HD2 -0.01 0.04 -0.01 -0.04 1.69 1.67 3ddpA1 LYS 20 HD3 -0.10 -0.04 -0.03 -0.04 1.68 1.46 3ddpA1 LYS 20 HE2 -0.49 -0.01 -0.05 -0.04 2.99 2.40 3ddpA1 LYS 20 HE3 -1.70 0.00 -0.06 -0.04 2.99 1.20 3ddpA1 ALA 21 H 0.04 0.64 0.41 -0.55 8.40 8.94 3ddpA1 ALA 21 HA 0.04 0.15 0.91 -0.75 4.34 4.68 3ddpA1 ALA 21 HB3 0.09 -0.01 -0.27 -0.04 1.41 1.18 3ddpA1 ARG 22 H 0.05 0.59 0.33 -0.55 8.46 8.87 3ddpA1 ARG 22 HA 0.02 0.26 0.90 -0.75 4.34 4.76 3ddpA1 ARG 22 HB2 -0.02 -0.01 0.05 -0.04 1.90 1.88 3ddpA1 ARG 22 HB3 -0.01 -0.07 -0.02 -0.04 1.80 1.66 3ddpA1 ARG 22 HG2 -0.02 0.03 -0.12 -0.04 1.67 1.51 3ddpA1 ARG 22 HG3 -0.03 0.05 -0.03 -0.04 1.67 1.61 3ddpA1 ARG 22 HD2 -0.03 0.03 -0.04 -0.04 3.22 3.14 3ddpA1 ARG 22 HD3 -0.03 -0.03 -0.04 -0.04 3.22 3.07 3ddpA1 ASN 23 H -0.00 0.71 0.08 -0.55 8.53 8.77 3ddpA1 ASN 23 HA -0.29 0.21 0.91 -0.75 4.76 4.84 3ddpA1 ASN 23 HB2 -0.04 0.10 -0.01 -0.04 2.88 2.89 3ddpA1 ASN 23 HB3 -0.07 -0.15 0.17 -0.04 2.79 2.71 3ddpA1 ASN 23 HD21 -0.20 0.05 -0.03 -0.04 7.03 6.80 3ddpA1 ASN 23 HD22 -0.09 0.07 -0.06 -0.04 7.74 7.62 3ddpA1 LYS 24 H -0.18 0.78 0.28 -0.55 8.42 8.75 3ddpA1 LYS 24 HA -0.06 0.03 0.22 -0.75 4.32 3.75 3ddpA1 LYS 24 HB2 -0.12 0.04 0.12 -0.04 1.87 1.87 3ddpA1 LYS 24 HB3 -0.07 -0.02 0.01 -0.04 1.79 1.67 3ddpA1 LYS 24 HG2 -0.04 -0.03 -0.04 -0.04 1.46 1.30 3ddpA1 LYS 24 HG3 -0.06 -0.05 -0.11 -0.04 1.46 1.19 3ddpA1 LYS 24 HD2 -0.07 0.05 -0.15 -0.04 1.69 1.48 3ddpA1 LYS 24 HD3 -0.05 -0.06 -0.05 -0.04 1.68 1.48 3ddpA1 LYS 24 HE2 -0.02 -0.09 -0.15 -0.04 2.99 2.69 3ddpA1 LYS 24 HE3 -0.02 0.18 -0.26 -0.04 2.99 2.85 3ddpA1 LEU 25 H -0.16 -0.04 -0.45 -0.55 8.37 7.18 3ddpA1 LEU 25 HA -0.07 0.23 0.66 -0.75 4.35 4.43 3ddpA1 LEU 25 HB2 -0.12 -0.07 0.05 -0.04 1.64 1.47 3ddpA1 LEU 25 HB3 -0.07 0.04 -0.02 -0.04 1.64 1.55 3ddpA1 LEU 25 HG -0.11 -0.04 -0.07 -0.04 1.64 1.37 3ddpA1 LEU 25 HD13 -0.08 0.00 -0.03 -0.04 0.93 0.77 3ddpA1 LEU 25 HD23 -0.06 0.03 -0.08 -0.04 0.89 0.74 3ddpA1 THR 26 H -0.10 -0.02 0.02 -0.55 8.28 7.64 3ddpA1 THR 26 HA -0.04 0.24 0.77 -0.75 4.39 4.61 3ddpA1 THR 26 HB -0.02 0.04 0.12 -0.04 4.32 4.42 3ddpA1 THR 26 HG23 -0.05 0.01 -0.02 -0.04 1.22 1.11 3ddpA1 GLY 27 H -0.05 0.54 -0.05 -0.55 8.43 8.32 3ddpA1 GLY 27 HA2 -0.03 0.06 0.27 -0.51 4.01 3.80 3ddpA1 GLY 27 HA3 -0.02 0.12 0.49 -0.51 4.01 4.09 3ddpA1 GLU 28 H -0.01 -0.02 -0.53 -0.55 8.60 7.49 3ddpA1 GLU 28 HA 0.01 0.06 0.34 -0.75 4.29 3.95 3ddpA1 GLU 28 HB2 0.02 0.05 0.03 -0.04 2.09 2.14 3ddpA1 GLU 28 HB3 0.03 -0.10 -0.02 -0.04 1.99 1.86 3ddpA1 GLU 28 HG2 0.07 0.06 -0.32 -0.04 2.34 2.12 3ddpA1 GLU 28 HG3 0.05 0.00 0.06 -0.04 2.34 2.41 3ddpA1 VAL 29 H 0.02 0.14 0.23 -0.55 8.24 8.08 3ddpA1 VAL 29 HA -0.02 0.22 1.05 -0.75 4.13 4.62 3ddpA1 VAL 29 HB -0.08 -0.04 0.20 -0.04 2.12 2.15 3ddpA1 VAL 29 HG13 -0.53 -0.02 -0.10 -0.04 0.97 0.28 3ddpA1 VAL 29 HG23 -0.11 0.03 -0.01 -0.04 0.95 0.82 3ddpA1 VAL 30 H 0.06 0.95 0.41 -0.55 8.24 9.12 3ddpA1 VAL 30 HA 0.18 0.08 1.12 -0.75 4.13 4.76 3ddpA1 VAL 30 HB 0.13 0.13 0.01 -0.04 2.12 2.35 3ddpA1 VAL 30 HG13 0.16 -0.03 -0.30 -0.04 0.97 0.75 3ddpA1 VAL 30 HG23 0.20 -0.02 -0.27 -0.04 0.95 0.82 3ddpA1 ALA 31 H 0.20 0.52 0.04 -0.55 8.40 8.61 3ddpA1 ALA 31 HA 0.18 0.26 1.03 -0.75 4.34 5.06 3ddpA1 ALA 31 HB3 0.07 -0.02 -0.03 -0.04 1.41 1.39 3ddpA1 LEU 32 H 0.14 0.75 0.35 -0.55 8.37 9.06 3ddpA1 LEU 32 HA 0.15 0.39 1.10 -0.75 4.35 5.24 3ddpA1 LEU 32 HB2 0.21 -0.05 0.15 -0.04 1.64 1.91 3ddpA1 LEU 32 HB3 0.24 -0.02 -0.08 -0.04 1.64 1.73 3ddpA1 LEU 32 HG -0.03 0.01 -0.33 -0.04 1.64 1.25 3ddpA1 LEU 32 HD13 -0.14 -0.01 -0.17 -0.04 0.93 0.56 3ddpA1 LEU 32 HD23 -0.38 0.01 -0.16 -0.04 0.89 0.33 3ddpA1 LYS 33 H 0.26 0.60 0.27 -0.55 8.42 9.00 3ddpA1 LYS 33 HA -0.02 0.20 0.84 -0.75 4.32 4.59 3ddpA1 LYS 33 HB2 0.08 0.01 0.05 -0.04 1.87 1.96 3ddpA1 LYS 33 HB3 0.20 -0.06 0.17 -0.04 1.79 2.06 3ddpA1 LYS 33 HG2 -0.24 0.02 -0.17 -0.04 1.46 1.03 3ddpA1 LYS 33 HG3 -0.23 -0.00 -0.09 -0.04 1.46 1.09 3ddpA1 LYS 33 HD2 -0.10 0.00 -0.06 -0.04 1.69 1.49 3ddpA1 LYS 33 HD3 -0.16 -0.01 -0.10 -0.04 1.68 1.38 3ddpA1 LYS 33 HE2 -0.79 -0.04 -0.05 -0.04 2.99 2.07 3ddpA1 LYS 33 HE3 -0.41 0.06 -0.05 -0.04 2.99 2.55 3ddpA1 LYS 34 H 0.01 0.84 0.40 -0.55 8.42 9.12 3ddpA1 LYS 34 HA -0.27 0.15 0.86 -0.75 4.32 4.30 3ddpA1 LYS 34 HB2 0.06 0.01 0.01 -0.04 1.87 1.91 3ddpA1 LYS 34 HB3 0.08 0.00 0.20 -0.04 1.79 2.03 3ddpA1 LYS 34 HG2 -0.28 -0.00 -0.31 -0.04 1.46 0.83 3ddpA1 LYS 34 HG3 -0.84 -0.00 -0.10 -0.04 1.46 0.47 3ddpA1 LYS 34 HD2 0.13 -0.01 -0.05 -0.04 1.69 1.71 3ddpA1 LYS 34 HD3 -0.03 -0.03 -0.12 -0.04 1.68 1.46 3ddpA1 LYS 34 HE2 0.07 -0.00 -0.08 -0.04 2.99 2.93 3ddpA1 LYS 34 HE3 0.16 0.02 -0.06 -0.04 2.99 3.06 3ddpA1 ILE 35 H -0.13 0.90 0.33 -0.55 8.25 8.79 3ddpA1 ILE 35 HA 0.05 0.01 0.97 -0.75 4.18 4.45 3ddpA1 ILE 35 HB 0.06 0.01 0.21 -0.04 1.89 2.13 3ddpA1 ILE 35 HG12 0.53 -0.06 -0.20 -0.04 1.49 1.72 3ddpA1 ILE 35 HG13 0.11 -0.03 -0.34 -0.04 1.21 0.91 3ddpA1 ILE 35 HG23 0.14 -0.01 -0.03 -0.04 0.93 1.00 3ddpA1 ILE 35 HD13 0.22 -0.00 -0.12 -0.04 0.88 0.94 3ddpA1 ARG 36 H 0.01 0.12 0.13 -0.55 8.46 8.16 3ddpA1 ARG 36 HA -0.04 0.06 0.41 -0.75 4.34 4.01 3ddpA1 ARG 36 HB2 -0.00 -0.01 0.05 -0.04 1.90 1.89 3ddpA1 ARG 36 HB3 0.01 -0.01 0.04 -0.04 1.80 1.80 3ddpA1 ARG 36 HG2 0.01 0.06 -0.17 -0.04 1.67 1.52 3ddpA1 ARG 36 HG3 -0.01 0.00 0.01 -0.04 1.67 1.63 3ddpA1 ARG 36 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.15 3ddpA1 ARG 36 HD3 0.02 -0.01 -0.06 -0.04 3.22 3.12 3ddpA1 LEU 37 H -0.00 0.43 0.37 -0.55 8.37 8.63 3ddpA1 LEU 37 HA 0.01 0.09 0.79 -0.75 4.35 4.48 3ddpA1 LEU 37 HB2 0.02 0.22 0.11 -0.04 1.64 1.95 3ddpA1 LEU 37 HB3 0.02 -0.40 0.26 -0.04 1.64 1.48 3ddpA1 LEU 37 HG 0.02 -0.01 -0.19 -0.04 1.64 1.42 3ddpA1 LEU 37 HD13 0.06 0.00 -0.22 -0.04 0.93 0.74 3ddpA1 LEU 37 HD23 0.02 0.07 -0.16 -0.04 0.89 0.78 3ddpA1 ASP 38 H 0.01 0.13 0.04 -0.55 8.40 8.04 3ddpA1 ASP 38 HA 0.01 0.09 0.32 -0.75 4.63 4.30 3ddpA1 ASP 38 HB2 0.01 0.06 -0.09 -0.04 2.71 2.65 3ddpA1 ASP 38 HB3 0.01 0.06 0.21 -0.04 2.70 2.95 3ddpA1 THR 39 H 0.01 0.09 0.16 -0.55 8.28 8.00 3ddpA1 THR 39 HA 0.02 0.11 0.41 -0.75 4.39 4.18 3ddpA1 THR 39 HB 0.01 0.06 -0.05 -0.04 4.32 4.31 3ddpA1 THR 39 HG23 0.01 -0.01 -0.02 -0.04 1.22 1.15 3ddpA1 GLU 40 H 0.01 0.29 0.37 -0.55 8.60 8.72 3ddpA1 GLU 40 HA 0.01 0.01 0.17 -0.75 4.29 3.73 3ddpA1 GLU 40 HB2 0.01 0.05 0.16 -0.04 2.09 2.26 3ddpA1 GLU 40 HB3 0.01 0.04 0.19 -0.04 1.99 2.18 3ddpA1 GLU 40 HG2 0.00 0.01 0.08 -0.04 2.34 2.40 3ddpA1 GLU 40 HG3 0.01 -0.06 0.09 -0.04 2.34 2.34 3ddpA1 THR 41 H 0.01 0.17 -0.95 -0.55 8.28 6.96 3ddpA1 THR 41 HA 0.00 0.04 0.31 -0.75 4.39 3.99 3ddpA1 THR 41 HB -0.00 -0.27 0.21 -0.04 4.32 4.21 3ddpA1 THR 41 HG23 0.00 -0.00 -0.01 -0.04 1.22 1.18 3ddpA1 GLU 42 H -0.00 0.17 0.05 -0.55 8.60 8.27 3ddpA1 GLU 42 HA 0.00 0.23 0.76 -0.75 4.29 4.53 3ddpA1 GLU 42 HB2 -0.01 -0.06 0.03 -0.04 2.09 2.01 3ddpA1 GLU 42 HB3 -0.01 -0.01 0.14 -0.04 1.99 2.07 3ddpA1 GLU 42 HG2 -0.00 0.07 -0.08 -0.04 2.34 2.29 3ddpA1 GLU 42 HG3 -0.00 -0.04 0.01 -0.04 2.34 2.27 3ddpA1 GLY 43 H 0.00 0.15 -0.28 -0.55 8.43 7.76 3ddpA1 GLY 43 HA2 0.01 0.05 0.24 -0.51 4.01 3.80 3ddpA1 GLY 43 HA3 0.01 0.10 0.65 -0.51 4.01 4.26 3ddpA1 VAL 44 H 0.00 0.13 0.11 -0.55 8.24 7.93 3ddpA1 VAL 44 HA -0.02 0.12 0.60 -0.75 4.13 4.08 3ddpA1 VAL 44 HB -0.03 0.00 0.09 -0.04 2.12 2.14 3ddpA1 VAL 44 HG13 -0.10 0.01 -0.12 -0.04 0.97 0.73 3ddpA1 VAL 44 HG23 0.02 0.00 -0.02 -0.04 0.95 0.91 3ddpA1 PRO 45 HA -0.07 0.12 0.34 -0.51 4.44 4.33 3ddpA1 PRO 45 HB2 -0.30 -0.24 0.05 -0.04 2.28 1.75 3ddpA1 PRO 45 HB3 -0.11 0.09 0.12 -0.04 2.02 2.07 3ddpA1 PRO 45 HG2 -0.11 0.00 0.08 -0.04 2.03 1.96 3ddpA1 PRO 45 HG3 -0.05 0.12 0.10 -0.04 2.03 2.16 3ddpA1 PRO 45 HD2 -0.12 0.02 0.17 -0.04 3.68 3.71 3ddpA1 PRO 45 HD3 -0.04 0.26 0.27 -0.04 3.65 4.10 3ddpA1 SER 46 H -0.07 0.21 0.18 -0.55 8.46 8.24 3ddpA1 SER 46 HA -0.07 0.09 0.50 -0.75 4.49 4.26 3ddpA1 SER 46 HB2 -0.03 0.08 0.07 -0.04 3.95 4.02 3ddpA1 SER 46 HB3 -0.03 0.06 0.15 -0.04 3.93 4.07 3ddpA1 THR 47 H -0.16 0.04 -0.21 -0.55 8.28 7.40 3ddpA1 THR 47 HA -0.07 0.35 0.50 -0.75 4.39 4.40 3ddpA1 THR 47 HB -0.04 -0.08 -0.02 -0.04 4.32 4.14 3ddpA1 THR 47 HG23 0.00 0.08 -0.01 -0.04 1.22 1.25 3ddpA1 ALA 48 H -0.53 0.13 -0.25 -0.55 8.40 7.21 3ddpA1 ALA 48 HA -0.23 0.03 0.42 -0.75 4.34 3.80 3ddpA1 ALA 48 HB3 -0.35 0.03 0.00 -0.04 1.41 1.05 3ddpA1 ILE 49 H -0.14 0.53 -0.09 -0.55 8.25 8.00 3ddpA1 ILE 49 HA -0.06 0.00 0.40 -0.75 4.18 3.77 3ddpA1 ILE 49 HB -0.07 0.04 0.13 -0.04 1.89 1.96 3ddpA1 ILE 49 HG12 -0.05 -0.02 -0.01 -0.04 1.49 1.36 3ddpA1 ILE 49 HG13 -0.08 -0.07 -0.07 -0.04 1.21 0.95 3ddpA1 ILE 49 HG23 -0.03 0.01 -0.13 -0.04 0.93 0.73 3ddpA1 ILE 49 HD13 -0.04 0.00 -0.14 -0.04 0.88 0.66 3ddpA1 ARG 50 H -0.05 0.62 -0.18 -0.55 8.46 8.29 3ddpA1 ARG 50 HA -0.00 -0.01 0.39 -0.75 4.34 3.96 3ddpA1 ARG 50 HB2 -0.01 0.13 0.18 -0.04 1.90 2.17 3ddpA1 ARG 50 HB3 0.03 0.08 -0.07 -0.04 1.80 1.79 3ddpA1 ARG 50 HG2 -0.01 -0.11 0.05 -0.04 1.67 1.57 3ddpA1 ARG 50 HG3 -0.02 -0.10 0.05 -0.04 1.67 1.57 3ddpA1 ARG 50 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.11 3ddpA1 ARG 50 HD3 -0.00 0.33 0.06 -0.04 3.22 3.57 3ddpA1 GLU 51 H 0.04 0.53 -0.11 -0.55 8.60 8.51 3ddpA1 GLU 51 HA 0.15 0.08 0.32 -0.75 4.29 4.09 3ddpA1 GLU 51 HB2 0.24 0.00 -0.34 -0.04 2.09 1.96 3ddpA1 GLU 51 HB3 0.24 0.02 0.06 -0.04 1.99 2.27 3ddpA1 GLU 51 HG2 0.26 0.05 -0.25 -0.04 2.34 2.36 3ddpA1 GLU 51 HG3 0.24 -0.00 -0.05 -0.04 2.34 2.49 3ddpA1 ILE 52 H 0.03 0.76 -0.17 -0.55 8.25 8.31 3ddpA1 ILE 52 HA -0.01 -0.00 0.30 -0.75 4.18 3.71 3ddpA1 ILE 52 HB -0.03 0.08 0.07 -0.04 1.89 1.96 3ddpA1 ILE 52 HG12 -0.00 -0.05 -0.06 -0.04 1.49 1.34 3ddpA1 ILE 52 HG13 0.07 -0.03 -0.00 -0.04 1.21 1.20 3ddpA1 ILE 52 HG23 -0.05 -0.01 -0.14 -0.04 0.93 0.69 3ddpA1 ILE 52 HD13 -0.03 -0.02 -0.15 -0.04 0.88 0.64 3ddpA1 SER 53 H -0.01 0.60 -0.06 -0.55 8.46 8.44 3ddpA1 SER 53 HA -0.03 0.01 0.36 -0.75 4.49 4.09 3ddpA1 SER 53 HB2 -0.01 -0.02 0.01 -0.04 3.95 3.88 3ddpA1 SER 53 HB3 -0.02 -0.06 0.09 -0.04 3.93 3.90 3ddpA1 LEU 54 H 0.00 0.55 -0.16 -0.55 8.37 8.22 3ddpA1 LEU 54 HA -0.01 0.05 0.39 -0.75 4.35 4.02 3ddpA1 LEU 54 HB2 0.04 0.11 0.08 -0.04 1.64 1.83 3ddpA1 LEU 54 HB3 0.03 -0.05 -0.03 -0.04 1.64 1.55 3ddpA1 LEU 54 HG 0.03 0.11 0.07 -0.04 1.64 1.81 3ddpA1 LEU 54 HD13 0.09 -0.04 -0.24 -0.04 0.93 0.70 3ddpA1 LEU 54 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.79 3ddpA1 LEU 55 H -0.06 0.62 -0.13 -0.55 8.37 8.25 3ddpA1 LEU 55 HA -0.26 0.03 0.39 -0.75 4.35 3.75 3ddpA1 LEU 55 HB2 -0.06 0.33 0.16 -0.04 1.64 2.03 3ddpA1 LEU 55 HB3 -0.12 -0.05 -0.05 -0.04 1.64 1.38 3ddpA1 LEU 55 HG -0.15 0.10 0.04 -0.04 1.64 1.60 3ddpA1 LEU 55 HD13 -0.85 -0.00 -0.03 -0.04 0.93 0.00 3ddpA1 LEU 55 HD23 0.18 -0.05 -0.05 -0.04 0.89 0.93 3ddpA1 LYS 56 H -0.07 0.41 -0.35 -0.55 8.42 7.86 3ddpA1 LYS 56 HA -0.07 0.03 0.37 -0.75 4.32 3.90 3ddpA1 LYS 56 HB2 -0.04 0.20 0.14 -0.04 1.87 2.13 3ddpA1 LYS 56 HB3 -0.04 -0.06 -0.02 -0.04 1.79 1.63 3ddpA1 LYS 56 HG2 -0.06 -0.02 -0.00 -0.04 1.46 1.33 3ddpA1 LYS 56 HG3 -0.06 0.10 0.03 -0.04 1.46 1.49 3ddpA1 LYS 56 HD2 -0.04 -0.09 -0.06 -0.04 1.69 1.46 3ddpA1 LYS 56 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.58 3ddpA1 LYS 56 HE2 -0.03 0.04 -0.02 -0.04 2.99 2.93 3ddpA1 LYS 56 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.87 3ddpA1 GLU 57 H -0.05 0.32 -0.25 -0.55 8.60 8.08 3ddpA1 GLU 57 HA -0.02 0.01 0.51 -0.75 4.29 4.05 3ddpA1 GLU 57 HB2 -0.02 0.17 0.12 -0.04 2.09 2.32 3ddpA1 GLU 57 HB3 -0.00 -0.06 0.06 -0.04 1.99 1.95 3ddpA1 GLU 57 HG2 -0.01 -0.07 0.01 -0.04 2.34 2.23 3ddpA1 GLU 57 HG3 -0.02 0.20 0.09 -0.04 2.34 2.57 3ddpA1 LEU 58 H -0.09 0.27 -0.33 -0.55 8.37 7.67 3ddpA1 LEU 58 HA 0.07 0.07 0.30 -0.75 4.35 4.03 3ddpA1 LEU 58 HB2 -0.21 0.02 0.18 -0.04 1.64 1.58 3ddpA1 LEU 58 HB3 -0.10 -0.10 -0.01 -0.04 1.64 1.40 3ddpA1 LEU 58 HG -0.06 0.15 -0.00 -0.04 1.64 1.69 3ddpA1 LEU 58 HD13 -0.20 -0.04 -0.14 -0.04 0.93 0.51 3ddpA1 LEU 58 HD23 0.11 -0.00 -0.14 -0.04 0.89 0.82 3ddpA1 ASN 59 H -0.02 0.39 0.19 -0.55 8.53 8.53 3ddpA1 ASN 59 HA -0.13 0.00 0.97 -0.75 4.76 4.84 3ddpA1 ASN 59 HB2 -0.06 0.00 -0.00 -0.04 2.88 2.78 3ddpA1 ASN 59 HB3 -0.03 0.00 0.18 -0.04 2.79 2.89 3ddpA1 ASN 59 HD21 -0.05 -0.06 -0.06 -0.04 7.03 6.82 3ddpA1 ASN 59 HD22 -0.03 0.00 -0.00 -0.04 7.74 7.67 3ddpA1 HIS 60 H -0.21 0.44 0.06 -0.55 8.41 8.15 3ddpA1 HIS 60 HA -0.42 0.19 0.70 -0.75 4.63 4.34 3ddpA1 HIS 60 HB2 -2.08 0.11 -0.19 -0.04 3.26 1.07 3ddpA1 HIS 60 HB3 -0.71 -0.00 -0.10 -0.04 3.20 2.34 3ddpA1 HIS 60 HD2 -0.27 0.06 0.03 -0.04 6.97 6.75 3ddpA1 HIS 60 HE1 -0.10 -0.00 -0.28 -0.04 7.75 7.32 3ddpA1 PRO 61 HA -0.21 0.09 0.39 -0.51 4.44 4.20 3ddpA1 PRO 61 HB2 -0.24 0.05 -0.03 -0.04 2.28 2.02 3ddpA1 PRO 61 HB3 -0.20 0.02 0.10 -0.04 2.02 1.90 3ddpA1 PRO 61 HG2 -0.79 0.03 0.04 -0.04 2.03 1.27 3ddpA1 PRO 61 HG3 -0.31 0.06 0.06 -0.04 2.03 1.79 3ddpA1 PRO 61 HD2 -1.04 0.12 0.21 -0.04 3.68 2.94 3ddpA1 PRO 61 HD3 -0.35 0.15 0.12 -0.04 3.65 3.53 3ddpA1 ASN 62 H -0.25 0.05 -0.47 -0.55 8.53 7.32 3ddpA1 ASN 62 HA -0.03 0.30 1.02 -0.75 4.76 5.29 3ddpA1 ASN 62 HB2 0.21 -0.09 0.12 -0.04 2.88 3.08 3ddpA1 ASN 62 HB3 0.03 0.03 0.28 -0.04 2.79 3.08 3ddpA1 ASN 62 HD21 -0.02 -0.08 0.04 -0.04 7.03 6.93 3ddpA1 ASN 62 HD22 -0.02 0.61 0.23 -0.04 7.74 8.52 3ddpA1 ILE 63 H -0.03 0.58 -0.13 -0.55 8.25 8.12 3ddpA1 ILE 63 HA 0.08 0.07 0.80 -0.75 4.18 4.37 3ddpA1 ILE 63 HB -0.08 -0.02 0.07 -0.04 1.89 1.82 3ddpA1 ILE 63 HG12 0.20 -0.00 0.04 -0.04 1.49 1.68 3ddpA1 ILE 63 HG13 0.06 -0.10 -0.32 -0.04 1.21 0.80 3ddpA1 ILE 63 HG23 -0.11 0.07 -0.07 -0.04 0.93 0.78 3ddpA1 ILE 63 HD13 -0.05 0.01 -0.09 -0.04 0.88 0.71 3ddpA1 VAL 64 H 0.09 0.41 0.04 -0.55 8.24 8.23 3ddpA1 VAL 64 HA 0.03 0.00 0.30 -0.75 4.13 3.70 3ddpA1 VAL 64 HB 0.04 0.03 -0.05 -0.04 2.12 2.10 3ddpA1 VAL 64 HG13 0.20 -0.02 -0.07 -0.04 0.97 1.04 3ddpA1 VAL 64 HG23 0.06 -0.01 -0.05 -0.04 0.95 0.91 3ddpA1 LYS 65 H 0.06 0.04 0.19 -0.55 8.42 8.16 3ddpA1 LYS 65 HA -0.03 0.26 0.60 -0.75 4.32 4.39 3ddpA1 LYS 65 HB2 -0.02 0.06 0.11 -0.04 1.87 1.98 3ddpA1 LYS 65 HB3 0.00 -0.14 0.11 -0.04 1.79 1.72 3ddpA1 LYS 65 HG2 -0.05 0.09 -0.12 -0.04 1.46 1.33 3ddpA1 LYS 65 HG3 -0.05 0.04 0.00 -0.04 1.46 1.41 3ddpA1 LYS 65 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.58 3ddpA1 LYS 65 HD3 -0.01 -0.09 -0.07 -0.04 1.68 1.46 3ddpA1 LYS 65 HE2 -0.04 0.08 -0.11 -0.04 2.99 2.89 3ddpA1 LYS 65 HE3 -0.04 0.02 -0.04 -0.04 2.99 2.89 3ddpA1 LEU 66 H -0.10 0.33 0.13 -0.55 8.37 8.18 3ddpA1 LEU 66 HA -0.53 0.07 0.90 -0.75 4.35 4.04 3ddpA1 LEU 66 HB2 -0.35 -0.03 -0.02 -0.04 1.64 1.20 3ddpA1 LEU 66 HB3 -0.19 0.11 0.03 -0.04 1.64 1.55 3ddpA1 LEU 66 HG -0.24 -0.00 -0.35 -0.04 1.64 1.01 3ddpA1 LEU 66 HD13 -0.73 0.02 -0.07 -0.04 0.93 0.11 3ddpA1 LEU 66 HD23 -0.15 -0.00 -0.11 -0.04 0.89 0.59 3ddpA1 LEU 67 H -0.20 0.58 0.34 -0.55 8.37 8.54 3ddpA1 LEU 67 HA -0.06 0.10 0.34 -0.75 4.35 3.98 3ddpA1 LEU 67 HB2 -0.02 0.02 -0.08 -0.04 1.64 1.52 3ddpA1 LEU 67 HB3 0.01 -0.04 -0.08 -0.04 1.64 1.48 3ddpA1 LEU 67 HG -0.01 -0.00 -0.14 -0.04 1.64 1.44 3ddpA1 LEU 67 HD13 0.07 -0.02 -0.32 -0.04 0.93 0.62 3ddpA1 LEU 67 HD23 0.00 0.00 -0.10 -0.04 0.89 0.76 3ddpA1 ASP 68 H -0.13 0.35 0.21 -0.55 8.40 8.29 3ddpA1 ASP 68 HA -0.04 0.16 0.50 -0.75 4.63 4.50 3ddpA1 ASP 68 HB2 0.03 0.05 -0.30 -0.04 2.71 2.45 3ddpA1 ASP 68 HB3 0.01 -0.09 -0.13 -0.04 2.70 2.45 3ddpA1 VAL 69 H -0.01 0.29 0.13 -0.55 8.24 8.10 3ddpA1 VAL 69 HA -0.01 0.21 0.83 -0.75 4.13 4.41 3ddpA1 VAL 69 HB -0.02 0.00 0.10 -0.04 2.12 2.16 3ddpA1 VAL 69 HG13 -0.01 -0.00 -0.18 -0.04 0.97 0.73 3ddpA1 VAL 69 HG23 -0.06 0.01 -0.10 -0.04 0.95 0.75 3ddpA1 ILE 70 H 0.08 0.52 0.14 -0.55 8.25 8.44 3ddpA1 ILE 70 HA 0.08 0.17 0.95 -0.75 4.18 4.64 3ddpA1 ILE 70 HB 0.07 -0.06 0.06 -0.04 1.89 1.92 3ddpA1 ILE 70 HG12 0.07 0.06 -0.04 -0.04 1.49 1.54 3ddpA1 ILE 70 HG13 0.05 0.04 -0.37 -0.04 1.21 0.90 3ddpA1 ILE 70 HG23 0.08 0.01 -0.22 -0.04 0.93 0.76 3ddpA1 ILE 70 HD13 0.05 -0.00 -0.15 -0.04 0.88 0.74 3ddpA1 HIS 71 H 0.15 0.23 0.09 -0.55 8.41 8.34 3ddpA1 HIS 71 HA 0.05 0.10 0.74 -0.75 4.63 4.77 3ddpA1 HIS 71 HB2 0.02 -0.02 -0.07 -0.04 3.26 3.16 3ddpA1 HIS 71 HB3 0.02 -0.00 0.11 -0.04 3.20 3.29 3ddpA1 HIS 71 HD2 0.01 -0.01 -0.05 -0.04 6.97 6.88 3ddpA1 HIS 71 HE1 0.01 -0.02 -0.06 -0.04 7.75 7.63 3ddpA1 THR 72 H 0.15 0.58 0.38 -0.55 8.28 8.84 3ddpA1 THR 72 HA -0.07 0.19 0.82 -0.75 4.39 4.58 3ddpA1 THR 72 HB 0.06 -0.22 0.17 -0.04 4.32 4.29 3ddpA1 THR 72 HG23 0.01 -0.05 0.16 -0.04 1.22 1.29 3ddpA1 GLU 73 H -0.04 0.13 0.16 -0.55 8.60 8.30 3ddpA1 GLU 73 HA -0.06 0.16 0.60 -0.75 4.29 4.23 3ddpA1 GLU 73 HB2 -0.04 0.04 0.11 -0.04 2.09 2.15 3ddpA1 GLU 73 HB3 -0.02 -0.05 0.13 -0.04 1.99 2.01 3ddpA1 GLU 73 HG2 -0.01 0.01 0.02 -0.04 2.34 2.31 3ddpA1 GLU 73 HG3 -0.02 0.02 -0.00 -0.04 2.34 2.30 3ddpA1 ASN 74 H 0.01 0.00 0.04 -0.55 8.53 8.04 3ddpA1 ASN 74 HA 0.02 0.14 0.60 -0.75 4.76 4.75 3ddpA1 ASN 74 HB2 0.03 0.07 0.04 -0.04 2.88 2.98 3ddpA1 ASN 74 HB3 0.02 0.01 0.04 -0.04 2.79 2.82 3ddpA1 ASN 74 HD21 0.02 0.02 0.03 -0.04 7.03 7.06 3ddpA1 ASN 74 HD22 0.02 0.04 0.02 -0.04 7.74 7.77 3ddpA1 LYS 75 H 0.05 0.01 -0.11 -0.55 8.42 7.83 3ddpA1 LYS 75 HA -0.00 0.18 0.84 -0.75 4.32 4.58 3ddpA1 LYS 75 HB2 0.08 -0.05 -0.23 -0.04 1.87 1.63 3ddpA1 LYS 75 HB3 0.15 -0.01 -0.11 -0.04 1.79 1.78 3ddpA1 LYS 75 HG2 -0.20 -0.02 -0.10 -0.04 1.46 1.10 3ddpA1 LYS 75 HG3 -0.25 0.01 -0.02 -0.04 1.46 1.16 3ddpA1 LYS 75 HD2 -0.06 -0.09 0.00 -0.04 1.69 1.50 3ddpA1 LYS 75 HD3 -0.01 0.31 0.13 -0.04 1.68 2.07 3ddpA1 LYS 75 HE2 0.07 -0.05 -0.09 -0.04 2.99 2.88 3ddpA1 LYS 75 HE3 0.04 -0.01 -0.06 -0.04 2.99 2.92 3ddpA1 LEU 76 H -0.07 0.49 0.21 -0.55 8.37 8.45 3ddpA1 LEU 76 HA 0.13 0.24 1.03 -0.75 4.35 5.00 3ddpA1 LEU 76 HB2 0.12 0.04 -0.02 -0.04 1.64 1.73 3ddpA1 LEU 76 HB3 0.03 -0.00 0.18 -0.04 1.64 1.81 3ddpA1 LEU 76 HG 0.03 0.00 -0.31 -0.04 1.64 1.32 3ddpA1 LEU 76 HD13 -0.01 0.05 -0.09 -0.04 0.93 0.84 3ddpA1 LEU 76 HD23 -0.09 -0.01 -0.08 -0.04 0.89 0.67 3ddpA1 TYR 77 H 0.23 0.56 0.23 -0.55 8.29 8.77 3ddpA1 TYR 77 HA 0.04 0.22 0.98 -0.75 4.56 5.05 3ddpA1 TYR 77 HB2 -0.02 -0.00 0.08 -0.04 3.06 3.07 3ddpA1 TYR 77 HB3 -0.07 0.03 -0.15 -0.04 2.98 2.76 3ddpA1 TYR 77 HD2 0.01 0.05 -0.16 -0.04 7.15 7.00 3ddpA1 TYR 77 HE2 0.00 -0.00 -0.12 -0.04 6.85 6.69 3ddpA1 LEU 78 H 0.15 0.84 0.36 -0.55 8.37 9.17 3ddpA1 LEU 78 HA -0.01 0.22 1.02 -0.75 4.35 4.82 3ddpA1 LEU 78 HB2 0.39 -0.14 0.20 -0.04 1.64 2.04 3ddpA1 LEU 78 HB3 -0.12 0.06 0.03 -0.04 1.64 1.58 3ddpA1 LEU 78 HG 0.19 0.03 -0.06 -0.04 1.64 1.75 3ddpA1 LEU 78 HD13 0.25 -0.01 -0.08 -0.04 0.93 1.05 3ddpA1 LEU 78 HD23 0.05 0.01 -0.28 -0.04 0.89 0.63 3ddpA1 VAL 79 H -0.12 0.71 0.22 -0.55 8.24 8.50 3ddpA1 VAL 79 HA -0.01 0.20 0.93 -0.75 4.13 4.49 3ddpA1 VAL 79 HB -0.05 -0.15 0.15 -0.04 2.12 2.02 3ddpA1 VAL 79 HG13 0.01 0.02 -0.17 -0.04 0.97 0.78 3ddpA1 VAL 79 HG23 -0.15 0.02 -0.21 -0.04 0.95 0.56 3ddpA1 PHE 80 H 0.25 0.87 0.38 -0.55 8.34 9.28 3ddpA1 PHE 80 HA 0.00 0.20 1.11 -0.75 4.62 5.18 3ddpA1 PHE 80 HB2 0.01 -0.02 0.04 -0.04 3.15 3.14 3ddpA1 PHE 80 HB3 -0.01 0.14 0.02 -0.04 3.06 3.17 3ddpA1 PHE 80 HD2 -0.01 0.09 -0.23 -0.04 7.28 7.10 3ddpA1 PHE 80 HE2 -0.00 -0.00 -0.11 -0.04 7.38 7.22 3ddpA1 PHE 80 HZ 0.02 -0.04 -0.10 -0.04 7.32 7.16 3ddpA1 GLU 81 H 0.15 0.45 0.27 -0.55 8.60 8.93 3ddpA1 GLU 81 HA 0.11 0.06 0.70 -0.75 4.29 4.41 3ddpA1 GLU 81 HB2 0.06 0.09 0.10 -0.04 2.09 2.30 3ddpA1 GLU 81 HB3 0.05 0.01 0.17 -0.04 1.99 2.19 3ddpA1 GLU 81 HG2 0.09 -0.03 0.27 -0.04 2.34 2.64 3ddpA1 GLU 81 HG3 0.05 0.00 -0.02 -0.04 2.34 2.33 3ddpA1 PHE 82 H 0.21 0.35 0.33 -0.55 8.34 8.67 3ddpA1 PHE 82 HA -0.02 0.03 0.60 -0.75 4.62 4.47 3ddpA1 PHE 82 HB2 -0.02 -0.08 -0.35 -0.04 3.15 2.66 3ddpA1 PHE 82 HB3 -0.07 0.06 -0.02 -0.04 3.06 3.00 3ddpA1 PHE 82 HD2 -0.22 -0.05 -0.24 -0.04 7.28 6.73 3ddpA1 PHE 82 HE2 -0.29 -0.07 -0.13 -0.04 7.38 6.84 3ddpA1 PHE 82 HZ -0.06 0.03 -0.04 -0.04 7.32 7.20 3ddpA1 LEU 83 H -0.96 0.21 0.12 -0.55 8.37 7.19 3ddpA1 LEU 83 HA -0.35 0.13 0.63 -0.75 4.35 4.01 3ddpA1 LEU 83 HB2 -0.29 -0.03 -0.11 -0.04 1.64 1.17 3ddpA1 LEU 83 HB3 -0.21 0.05 -0.22 -0.04 1.64 1.22 3ddpA1 LEU 83 HG -0.10 0.18 -0.10 -0.04 1.64 1.58 3ddpA1 LEU 83 HD13 -0.09 0.01 -0.27 -0.04 0.93 0.54 3ddpA1 LEU 83 HD23 -0.06 0.00 -0.30 -0.04 0.89 0.49 3ddpA1 HIS 84 H -0.04 0.20 0.19 -0.55 8.41 8.22 3ddpA1 HIS 84 HA 0.00 0.06 0.16 -0.75 4.63 4.10 3ddpA1 HIS 84 HB2 -0.01 0.09 0.20 -0.04 3.26 3.50 3ddpA1 HIS 84 HB3 0.07 0.03 0.03 -0.04 3.20 3.29 3ddpA1 HIS 84 HD2 0.22 0.04 -0.00 -0.04 6.97 7.18 3ddpA1 HIS 84 HE1 0.12 0.04 0.04 -0.04 7.75 7.90 3ddpA1 GLN 85 H -0.04 0.52 0.23 -0.55 8.47 8.63 3ddpA1 GLN 85 HA -0.06 0.10 0.14 -0.75 4.36 3.79 3ddpA1 GLN 85 HB2 0.04 -0.12 0.23 -0.04 2.15 2.26 3ddpA1 GLN 85 HB3 0.07 0.23 0.16 -0.04 2.02 2.44 3ddpA1 GLN 85 HG2 0.07 -0.02 -0.20 -0.04 2.40 2.21 3ddpA1 GLN 85 HG3 0.06 0.02 -0.27 -0.04 2.39 2.16 3ddpA1 GLN 85 HE21 0.33 0.01 -0.19 -0.04 6.97 7.07 3ddpA1 GLN 85 HE22 0.35 0.02 -0.16 -0.04 7.69 7.85 3ddpA1 ASP 86 H -0.01 0.13 0.17 -0.55 8.40 8.14 3ddpA1 ASP 86 HA -0.08 0.32 1.06 -0.75 4.63 5.18 3ddpA1 ASP 86 HB2 -0.05 0.12 0.20 -0.04 2.71 2.94 3ddpA1 ASP 86 HB3 -0.07 0.08 0.05 -0.04 2.70 2.71 3ddpA1 LEU 87 H -0.05 0.71 0.36 -0.55 8.37 8.84 3ddpA1 LEU 87 HA 0.11 0.05 0.31 -0.75 4.35 4.07 3ddpA1 LEU 87 HB2 -0.09 0.08 0.12 -0.04 1.64 1.71 3ddpA1 LEU 87 HB3 -0.01 0.00 0.22 -0.04 1.64 1.81 3ddpA1 LEU 87 HG 0.12 -0.01 -0.16 -0.04 1.64 1.55 3ddpA1 LEU 87 HD13 0.19 0.00 -0.04 -0.04 0.93 1.04 3ddpA1 LEU 87 HD23 0.01 0.00 -0.07 -0.04 0.89 0.79 3ddpA1 LYS 88 H 0.02 0.23 -0.31 -0.55 8.42 7.81 3ddpA1 LYS 88 HA 0.08 0.12 0.28 -0.75 4.32 4.05 3ddpA1 LYS 88 HB2 0.04 -0.12 -0.10 -0.04 1.87 1.65 3ddpA1 LYS 88 HB3 0.02 -0.02 -0.08 -0.04 1.79 1.67 3ddpA1 LYS 88 HG2 0.04 -0.00 -0.09 -0.04 1.46 1.37 3ddpA1 LYS 88 HG3 0.05 0.07 -0.35 -0.04 1.46 1.19 3ddpA1 LYS 88 HD2 0.10 0.03 -0.01 -0.04 1.69 1.77 3ddpA1 LYS 88 HD3 0.14 -0.05 -0.05 -0.04 1.68 1.68 3ddpA1 LYS 88 HE2 0.10 -0.01 -0.06 -0.04 2.99 2.98 3ddpA1 LYS 88 HE3 0.08 0.03 -0.08 -0.04 2.99 2.98 3ddpA1 LYS 89 H 0.05 0.08 -0.27 -0.55 8.42 7.73 3ddpA1 LYS 89 HA 0.04 0.10 0.45 -0.75 4.32 4.15 3ddpA1 LYS 89 HB2 0.03 -0.02 0.08 -0.04 1.87 1.92 3ddpA1 LYS 89 HB3 0.06 0.04 0.11 -0.04 1.79 1.95 3ddpA1 LYS 89 HG2 0.07 0.02 -0.24 -0.04 1.46 1.26 3ddpA1 LYS 89 HG3 0.04 0.01 0.03 -0.04 1.46 1.49 3ddpA1 LYS 89 HD2 0.03 -0.00 0.03 -0.04 1.69 1.70 3ddpA1 LYS 89 HD3 0.05 -0.02 0.03 -0.04 1.68 1.69 3ddpA1 LYS 89 HE2 0.05 0.02 -0.04 -0.04 2.99 2.98 3ddpA1 LYS 89 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 3ddpA1 PHE 90 H 0.21 0.38 -0.22 -0.55 8.34 8.15 3ddpA1 PHE 90 HA 0.03 0.01 0.35 -0.75 4.62 4.25 3ddpA1 PHE 90 HB2 0.04 -0.01 -0.04 -0.04 3.15 3.10 3ddpA1 PHE 90 HB3 0.05 0.07 0.10 -0.04 3.06 3.24 3ddpA1 PHE 90 HD2 0.10 0.02 -0.14 -0.04 7.28 7.22 3ddpA1 PHE 90 HE2 0.13 -0.05 -0.10 -0.04 7.38 7.33 3ddpA1 PHE 90 HZ 0.25 -0.04 -0.05 -0.04 7.32 7.43 3ddpA1 MET 91 H 0.14 0.76 -0.06 -0.55 8.47 8.76 3ddpA1 MET 91 HA -0.13 0.04 0.36 -0.75 4.52 4.03 3ddpA1 MET 91 HB2 0.07 0.05 0.06 -0.04 2.15 2.29 3ddpA1 MET 91 HB3 0.03 0.06 -0.06 -0.04 2.03 2.02 3ddpA1 MET 91 HG2 0.13 0.05 -0.00 -0.04 2.63 2.76 3ddpA1 MET 91 HG3 0.21 -0.02 -0.03 -0.04 2.56 2.68 3ddpA1 MET 91 HE3 0.11 -0.02 -0.23 -0.04 2.10 1.92 3ddpA1 ASP 92 H -0.01 0.28 -0.51 -0.55 8.40 7.61 3ddpA1 ASP 92 HA -0.03 0.15 0.55 -0.75 4.63 4.54 3ddpA1 ASP 92 HB2 0.01 0.08 0.12 -0.04 2.71 2.87 3ddpA1 ASP 92 HB3 -0.00 -0.06 0.07 -0.04 2.70 2.67 3ddpA1 ALA 93 H -0.12 0.34 -0.23 -0.55 8.40 7.84 3ddpA1 ALA 93 HA -0.07 0.08 0.73 -0.75 4.34 4.32 3ddpA1 ALA 93 HB3 -0.10 0.01 0.08 -0.04 1.41 1.36 3ddpA1 SER 94 H -0.28 0.35 -0.32 -0.55 8.46 7.67 3ddpA1 SER 94 HA -0.19 0.04 0.69 -0.75 4.49 4.27 3ddpA1 SER 94 HB2 -0.21 0.12 0.02 -0.04 3.95 3.84 3ddpA1 SER 94 HB3 -0.18 -0.03 -0.18 -0.04 3.93 3.50 3ddpA1 ALA 95 H -0.09 0.15 -0.76 -0.55 8.40 7.16 3ddpA1 ALA 95 HA -0.05 0.21 0.47 -0.75 4.34 4.21 3ddpA1 ALA 95 HB3 -0.04 -0.01 0.08 -0.04 1.41 1.40 3ddpA1 LEU 96 H -0.05 0.04 -0.07 -0.55 8.37 7.75 3ddpA1 LEU 96 HA -0.03 0.15 0.52 -0.75 4.35 4.24 3ddpA1 LEU 96 HB2 -0.03 -0.04 0.10 -0.04 1.64 1.63 3ddpA1 LEU 96 HB3 -0.03 -0.01 0.02 -0.04 1.64 1.57 3ddpA1 LEU 96 HG -0.02 0.00 0.01 -0.04 1.64 1.59 3ddpA1 LEU 96 HD13 -0.02 -0.01 -0.00 -0.04 0.93 0.85 3ddpA1 LEU 96 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.82 3ddpA1 THR 97 H -0.05 -0.01 -0.12 -0.55 8.28 7.56 3ddpA1 THR 97 HA -0.01 0.04 0.41 -0.75 4.39 4.08 3ddpA1 THR 97 HB -0.00 0.11 0.01 -0.04 4.32 4.40 3ddpA1 THR 97 HG23 -0.02 -0.02 0.03 -0.04 1.22 1.16 3ddpA1 GLY 98 H -0.05 -0.07 -0.16 -0.55 8.43 7.60 3ddpA1 GLY 98 HA2 -0.01 0.22 0.30 -0.51 4.01 4.00 3ddpA1 GLY 98 HA3 0.01 0.18 0.68 -0.51 4.01 4.37 3ddpA1 ILE 99 H 0.04 0.28 0.10 -0.55 8.25 8.12 3ddpA1 ILE 99 HA 0.20 0.09 0.76 -0.75 4.18 4.48 3ddpA1 ILE 99 HB 0.14 0.10 0.08 -0.04 1.89 2.16 3ddpA1 ILE 99 HG12 0.01 -0.05 -0.10 -0.04 1.49 1.31 3ddpA1 ILE 99 HG13 0.05 0.11 0.06 -0.04 1.21 1.38 3ddpA1 ILE 99 HG23 0.27 -0.02 -0.11 -0.04 0.93 1.03 3ddpA1 ILE 99 HD13 0.30 -0.01 -0.03 -0.04 0.88 1.10 3ddpA1 PRO 100 HA 0.01 0.11 0.51 -0.51 4.44 4.56 3ddpA1 PRO 100 HB2 -0.09 -0.18 0.01 -0.04 2.28 1.97 3ddpA1 PRO 100 HB3 -0.06 0.05 0.09 -0.04 2.02 2.06 3ddpA1 PRO 100 HG2 -0.38 0.01 0.07 -0.04 2.03 1.69 3ddpA1 PRO 100 HG3 -0.08 0.13 0.05 -0.04 2.03 2.09 3ddpA1 PRO 100 HD2 0.02 -0.01 0.19 -0.04 3.68 3.84 3ddpA1 PRO 100 HD3 0.20 0.41 0.27 -0.04 3.65 4.48 3ddpA1 LEU 101 H 0.01 0.18 0.17 -0.55 8.37 8.18 3ddpA1 LEU 101 HA 0.08 0.09 0.34 -0.75 4.35 4.10 3ddpA1 LEU 101 HB2 0.02 0.04 0.20 -0.04 1.64 1.86 3ddpA1 LEU 101 HB3 -0.01 0.03 0.04 -0.04 1.64 1.66 3ddpA1 LEU 101 HG 0.09 0.09 0.08 -0.04 1.64 1.85 3ddpA1 LEU 101 HD13 0.03 -0.01 0.03 -0.04 0.93 0.94 3ddpA1 LEU 101 HD23 0.19 -0.02 0.03 -0.04 0.89 1.04 3ddpA1 PRO 102 HA -0.08 0.07 0.41 -0.51 4.44 4.33 3ddpA1 PRO 102 HB2 -0.09 0.03 -0.01 -0.04 2.28 2.18 3ddpA1 PRO 102 HB3 -0.08 0.06 0.04 -0.04 2.02 2.00 3ddpA1 PRO 102 HG2 -0.06 0.07 0.03 -0.04 2.03 2.03 3ddpA1 PRO 102 HG3 -0.06 0.07 0.04 -0.04 2.03 2.04 3ddpA1 PRO 102 HD2 -0.05 0.05 -0.15 -0.04 3.68 3.49 3ddpA1 PRO 102 HD3 -0.03 0.08 0.11 -0.04 3.65 3.77 3ddpA1 LEU 103 H -0.09 0.23 -0.30 -0.55 8.37 7.66 3ddpA1 LEU 103 HA -0.25 0.08 0.37 -0.75 4.35 3.80 3ddpA1 LEU 103 HB2 -0.18 -0.03 -0.03 -0.04 1.64 1.35 3ddpA1 LEU 103 HB3 -0.10 0.14 0.01 -0.04 1.64 1.65 3ddpA1 LEU 103 HG -0.59 -0.00 -0.21 -0.04 1.64 0.79 3ddpA1 LEU 103 HD13 -0.62 -0.00 -0.14 -0.04 0.93 0.12 3ddpA1 LEU 103 HD23 0.06 0.00 -0.08 -0.04 0.89 0.83 3ddpA1 ILE 104 H 0.01 0.52 -0.16 -0.55 8.25 8.07 3ddpA1 ILE 104 HA 0.15 0.03 0.47 -0.75 4.18 4.07 3ddpA1 ILE 104 HB 0.16 0.08 0.09 -0.04 1.89 2.18 3ddpA1 ILE 104 HG12 0.19 -0.03 -0.11 -0.04 1.49 1.50 3ddpA1 ILE 104 HG13 0.12 0.04 -0.22 -0.04 1.21 1.10 3ddpA1 ILE 104 HG23 0.33 -0.02 -0.16 -0.04 0.93 1.04 3ddpA1 ILE 104 HD13 0.14 0.02 -0.18 -0.04 0.88 0.81 3ddpA1 LYS 105 H 0.05 0.70 -0.11 -0.55 8.42 8.51 3ddpA1 LYS 105 HA 0.23 -0.04 0.30 -0.75 4.32 4.07 3ddpA1 LYS 105 HB2 -0.15 0.04 0.09 -0.04 1.87 1.82 3ddpA1 LYS 105 HB3 -0.08 0.12 0.17 -0.04 1.79 1.96 3ddpA1 LYS 105 HG2 0.01 -0.03 -0.07 -0.04 1.46 1.33 3ddpA1 LYS 105 HG3 -0.59 -0.05 -0.02 -0.04 1.46 0.76 3ddpA1 LYS 105 HD2 -0.26 -0.02 -0.09 -0.04 1.69 1.28 3ddpA1 LYS 105 HD3 -0.44 0.01 0.02 -0.04 1.68 1.23 3ddpA1 LYS 105 HE2 -1.69 0.05 0.03 -0.04 2.99 1.34 3ddpA1 LYS 105 HE3 -0.50 -0.01 -0.05 -0.04 2.99 2.39 3ddpA1 SER 106 H -0.02 0.67 -0.02 -0.55 8.46 8.55 3ddpA1 SER 106 HA 0.08 0.05 0.59 -0.75 4.49 4.46 3ddpA1 SER 106 HB2 -0.04 0.07 0.13 -0.04 3.95 4.07 3ddpA1 SER 106 HB3 -0.15 -0.01 0.20 -0.04 3.93 3.93 3ddpA1 TYR 107 H 0.07 0.56 -0.22 -0.55 8.29 8.15 3ddpA1 TYR 107 HA 0.03 0.01 0.43 -0.75 4.56 4.28 3ddpA1 TYR 107 HB2 0.07 0.18 0.17 -0.04 3.06 3.44 3ddpA1 TYR 107 HB3 0.04 -0.12 -0.07 -0.04 2.98 2.79 3ddpA1 TYR 107 HD2 0.03 -0.02 -0.13 -0.04 7.15 6.99 3ddpA1 TYR 107 HE2 -0.17 0.02 -0.23 -0.04 6.85 6.43 3ddpA1 LEU 108 H 0.22 0.60 -0.09 -0.55 8.37 8.56 3ddpA1 LEU 108 HA 0.08 0.02 0.58 -0.75 4.35 4.28 3ddpA1 LEU 108 HB2 -0.02 0.01 0.03 -0.04 1.64 1.61 3ddpA1 LEU 108 HB3 0.14 0.09 0.07 -0.04 1.64 1.90 3ddpA1 LEU 108 HG 0.19 -0.01 -0.21 -0.04 1.64 1.57 3ddpA1 LEU 108 HD13 -0.05 -0.02 -0.02 -0.04 0.93 0.80 3ddpA1 LEU 108 HD23 -0.91 -0.00 -0.08 -0.04 0.89 -0.14 3ddpA1 PHE 109 H 0.27 0.53 -0.18 -0.55 8.34 8.40 3ddpA1 PHE 109 HA -0.61 0.01 0.37 -0.75 4.62 3.64 3ddpA1 PHE 109 HB2 -0.30 0.18 0.20 -0.04 3.15 3.19 3ddpA1 PHE 109 HB3 -0.14 0.09 0.22 -0.04 3.06 3.19 3ddpA1 PHE 109 HD2 -1.16 -0.00 0.01 -0.04 7.28 6.09 3ddpA1 PHE 109 HE2 -0.20 0.15 0.06 -0.04 7.38 7.35 3ddpA1 PHE 109 HZ -0.09 -0.01 -0.00 -0.04 7.32 7.18 3ddpA1 GLN 110 H 0.11 0.57 -0.07 -0.55 8.47 8.53 3ddpA1 GLN 110 HA -0.10 -0.01 0.35 -0.75 4.36 3.84 3ddpA1 GLN 110 HB2 0.07 0.06 0.16 -0.04 2.15 2.40 3ddpA1 GLN 110 HB3 0.01 -0.00 0.10 -0.04 2.02 2.09 3ddpA1 GLN 110 HG2 0.05 -0.08 0.08 -0.04 2.40 2.40 3ddpA1 GLN 110 HG3 0.13 0.31 0.21 -0.04 2.39 3.00 3ddpA1 GLN 110 HE21 0.16 0.53 0.15 -0.04 6.97 7.78 3ddpA1 GLN 110 HE22 0.15 0.04 -0.07 -0.04 7.69 7.77 3ddpA1 LEU 111 H 0.01 0.49 -0.32 -0.55 8.37 8.01 3ddpA1 LEU 111 HA -0.04 0.01 0.46 -0.75 4.35 4.02 3ddpA1 LEU 111 HB2 0.01 0.12 0.17 -0.04 1.64 1.89 3ddpA1 LEU 111 HB3 -0.03 -0.11 0.02 -0.04 1.64 1.47 3ddpA1 LEU 111 HG -0.02 0.30 0.10 -0.04 1.64 1.97 3ddpA1 LEU 111 HD13 -0.01 -0.04 -0.11 -0.04 0.93 0.73 3ddpA1 LEU 111 HD23 -0.09 -0.04 -0.11 -0.04 0.89 0.60 3ddpA1 LEU 112 H -0.07 0.65 -0.22 -0.55 8.37 8.18 3ddpA1 LEU 112 HA -0.03 -0.08 0.38 -0.75 4.35 3.85 3ddpA1 LEU 112 HB2 -0.18 0.28 0.16 -0.04 1.64 1.86 3ddpA1 LEU 112 HB3 -0.07 -0.05 0.01 -0.04 1.64 1.49 3ddpA1 LEU 112 HG 0.02 0.03 0.02 -0.04 1.64 1.67 3ddpA1 LEU 112 HD13 0.14 0.00 -0.17 -0.04 0.93 0.86 3ddpA1 LEU 112 HD23 0.06 -0.04 -0.03 -0.04 0.89 0.84 3ddpA1 GLN 113 H -0.19 0.47 -0.19 -0.55 8.47 8.01 3ddpA1 GLN 113 HA -0.13 0.01 0.38 -0.75 4.36 3.87 3ddpA1 GLN 113 HB2 -0.02 0.13 0.15 -0.04 2.15 2.37 3ddpA1 GLN 113 HB3 0.08 -0.07 -0.01 -0.04 2.02 1.98 3ddpA1 GLN 113 HG2 -0.38 -0.04 0.00 -0.04 2.40 1.93 3ddpA1 GLN 113 HG3 -0.57 0.27 -0.03 -0.04 2.39 2.02 3ddpA1 GLN 113 HE21 -0.09 -0.00 -0.06 -0.04 6.97 6.78 3ddpA1 GLN 113 HE22 -0.80 0.01 -0.19 -0.04 7.69 6.67 3ddpA1 GLY 114 H -0.02 0.64 -0.06 -0.55 8.43 8.44 3ddpA1 GLY 114 HA2 -0.30 -0.05 0.37 -0.51 4.01 3.52 3ddpA1 GLY 114 HA3 -0.01 0.18 0.30 -0.51 4.01 3.97 3ddpA1 LEU 115 H -0.07 0.53 -0.22 -0.55 8.37 8.06 3ddpA1 LEU 115 HA -0.13 0.01 0.30 -0.75 4.35 3.78 3ddpA1 LEU 115 HB2 -0.07 0.12 0.10 -0.04 1.64 1.75 3ddpA1 LEU 115 HB3 -0.05 0.05 0.14 -0.04 1.64 1.74 3ddpA1 LEU 115 HG -0.23 -0.07 -0.11 -0.04 1.64 1.18 3ddpA1 LEU 115 HD13 -0.18 -0.02 0.08 -0.04 0.93 0.77 3ddpA1 LEU 115 HD23 0.09 -0.02 -0.12 -0.04 0.89 0.80 3ddpA1 ALA 116 H -0.05 0.76 -0.06 -0.55 8.40 8.50 3ddpA1 ALA 116 HA 0.09 -0.11 0.41 -0.75 4.34 3.97 3ddpA1 ALA 116 HB3 0.01 0.02 0.00 -0.04 1.41 1.40 3ddpA1 PHE 117 H 0.00 0.45 -0.37 -0.55 8.34 7.87 3ddpA1 PHE 117 HA 0.02 0.01 0.32 -0.75 4.62 4.22 3ddpA1 PHE 117 HB2 -0.57 0.08 0.10 -0.04 3.15 2.72 3ddpA1 PHE 117 HB3 -0.35 0.17 0.09 -0.04 3.06 2.93 3ddpA1 PHE 117 HD2 -0.09 0.00 -0.21 -0.04 7.28 6.95 3ddpA1 PHE 117 HE2 -0.19 -0.01 -0.08 -0.04 7.38 7.06 3ddpA1 PHE 117 HZ -0.17 0.05 -0.01 -0.04 7.32 7.15 3ddpA1 CYS 118 H 0.10 0.44 -0.19 -0.55 8.50 8.29 3ddpA1 CYS 118 HA 0.23 0.03 0.28 -0.75 4.58 4.36 3ddpA1 CYS 118 HB2 -0.13 0.12 0.25 -0.04 2.97 3.17 3ddpA1 CYS 118 HB3 0.17 0.09 -0.02 -0.04 2.97 3.17 3ddpA1 HIS 119 H -0.08 0.57 -0.04 -0.55 8.41 8.31 3ddpA1 HIS 119 HA 0.31 0.00 0.37 -0.75 4.63 4.55 3ddpA1 HIS 119 HB2 0.10 0.10 0.19 -0.04 3.26 3.60 3ddpA1 HIS 119 HB3 0.17 -0.10 0.10 -0.04 3.20 3.33 3ddpA1 HIS 119 HD2 0.07 -0.15 -0.01 -0.04 6.97 6.83 3ddpA1 HIS 119 HE1 0.11 -0.16 0.17 -0.04 7.75 7.82 3ddpA1 SER 120 H 0.07 0.65 -0.22 -0.55 8.46 8.42 3ddpA1 SER 120 HA -0.08 -0.04 0.52 -0.75 4.49 4.15 3ddpA1 SER 120 HB2 -0.40 0.10 0.04 -0.04 3.95 3.65 3ddpA1 SER 120 HB3 -0.26 -0.09 0.17 -0.04 3.93 3.71 3ddpA1 HIS 121 H 0.08 0.47 -0.70 -0.55 8.41 7.71 3ddpA1 HIS 121 HA -0.13 0.09 0.67 -0.75 4.63 4.51 3ddpA1 HIS 121 HB2 -0.05 0.07 0.08 -0.04 3.26 3.32 3ddpA1 HIS 121 HB3 -0.07 -0.07 0.15 -0.04 3.20 3.16 3ddpA1 HIS 121 HD2 -0.12 -0.05 0.01 -0.04 6.97 6.77 3ddpA1 HIS 121 HE1 -1.54 -0.10 -0.05 -0.04 7.75 6.01 3ddpA1 ARG 122 H -0.09 0.41 -0.04 -0.55 8.46 8.18 3ddpA1 ARG 122 HA -1.10 -0.03 0.35 -0.75 4.34 2.82 3ddpA1 ARG 122 HB2 -0.94 0.21 0.22 -0.04 1.90 1.34 3ddpA1 ARG 122 HB3 -0.58 -0.05 -0.00 -0.04 1.80 1.13 3ddpA1 ARG 122 HG2 -0.21 -0.06 -0.11 -0.04 1.67 1.24 3ddpA1 ARG 122 HG3 -0.17 0.02 -0.81 -0.04 1.67 0.67 3ddpA1 ARG 122 HD2 -0.15 -0.01 0.12 -0.04 3.22 3.14 3ddpA1 ARG 122 HD3 -0.20 0.09 0.03 -0.04 3.22 3.10 3ddpA1 VAL 123 H 0.24 0.35 -0.31 -0.55 8.24 7.97 3ddpA1 VAL 123 HA 0.22 0.27 1.08 -0.75 4.13 4.94 3ddpA1 VAL 123 HB 0.24 -0.03 -0.02 -0.04 2.12 2.27 3ddpA1 VAL 123 HG13 0.31 -0.05 -0.32 -0.04 0.97 0.88 3ddpA1 VAL 123 HG23 0.10 0.10 -0.11 -0.04 0.95 1.00 3ddpA1 LEU 124 H 0.33 0.56 0.23 -0.55 8.37 8.94 3ddpA1 LEU 124 HA 0.36 0.07 0.85 -0.75 4.35 4.87 3ddpA1 LEU 124 HB2 0.19 0.07 0.05 -0.04 1.64 1.91 3ddpA1 LEU 124 HB3 0.19 -0.09 -0.05 -0.04 1.64 1.65 3ddpA1 LEU 124 HG 0.18 0.02 -0.13 -0.04 1.64 1.67 3ddpA1 LEU 124 HD13 0.15 0.02 -0.12 -0.04 0.93 0.94 3ddpA1 LEU 124 HD23 -0.06 -0.02 -0.14 -0.04 0.89 0.63 3ddpA1 HIS 125 H 0.23 0.06 0.11 -0.55 8.41 8.27 3ddpA1 HIS 125 HA -0.16 0.22 0.64 -0.75 4.63 4.58 3ddpA1 HIS 125 HB2 -0.16 0.09 0.03 -0.04 3.26 3.18 3ddpA1 HIS 125 HB3 -0.08 -0.12 0.12 -0.04 3.20 3.07 3ddpA1 HIS 125 HD2 -1.67 0.01 -0.15 -0.04 6.97 5.12 3ddpA1 HIS 125 HE1 -0.20 0.21 -0.16 -0.04 7.75 7.55 3ddpA1 ARG 126 H 0.15 0.02 0.03 -0.55 8.46 8.11 3ddpA1 ARG 126 HA 0.05 -0.00 0.22 -0.75 4.34 3.86 3ddpA1 ARG 126 HB2 -0.00 0.35 -0.15 -0.04 1.90 2.05 3ddpA1 ARG 126 HB3 0.00 -0.04 0.05 -0.04 1.80 1.78 3ddpA1 ARG 126 HG2 0.12 -0.08 -0.16 -0.04 1.67 1.51 3ddpA1 ARG 126 HG3 0.10 -0.09 -0.69 -0.04 1.67 0.95 3ddpA1 ARG 126 HD2 0.23 -0.01 -0.12 -0.04 3.22 3.28 3ddpA1 ARG 126 HD3 0.24 -0.04 -0.14 -0.04 3.22 3.24 3ddpA1 ASP 127 H 0.43 0.02 -0.57 -0.55 8.40 7.72 3ddpA1 ASP 127 HA 0.05 0.02 0.17 -0.75 4.63 4.11 3ddpA1 ASP 127 HB2 -0.04 0.15 -0.12 -0.04 2.71 2.66 3ddpA1 ASP 127 HB3 -0.00 0.07 0.11 -0.04 2.70 2.83 3ddpA1 LEU 128 H 0.06 0.09 0.01 -0.55 8.37 7.98 3ddpA1 LEU 128 HA -0.26 0.13 0.54 -0.75 4.35 4.01 3ddpA1 LEU 128 HB2 -0.03 -0.01 0.13 -0.04 1.64 1.69 3ddpA1 LEU 128 HB3 -0.14 0.07 -0.09 -0.04 1.64 1.44 3ddpA1 LEU 128 HG -0.31 -0.15 -0.00 -0.04 1.64 1.14 3ddpA1 LEU 128 HD13 -0.00 0.00 0.09 -0.04 0.93 0.97 3ddpA1 LEU 128 HD23 -0.33 0.03 -0.02 -0.04 0.89 0.53 3ddpA1 LYS 129 H -0.20 0.36 0.22 -0.55 8.42 8.25 3ddpA1 LYS 129 HA -0.83 0.22 0.34 -0.75 4.32 3.29 3ddpA1 LYS 129 HB2 -0.35 -0.02 0.04 -0.04 1.87 1.50 3ddpA1 LYS 129 HB3 -0.48 0.12 -0.05 -0.04 1.79 1.34 3ddpA1 LYS 129 HG2 -0.12 0.21 -0.25 -0.04 1.46 1.26 3ddpA1 LYS 129 HG3 -0.14 -0.23 -0.09 -0.04 1.46 0.97 3ddpA1 LYS 129 HD2 -0.08 -0.05 -0.07 -0.04 1.69 1.45 3ddpA1 LYS 129 HD3 -0.07 0.00 -0.08 -0.04 1.68 1.49 3ddpA1 LYS 129 HE2 -0.05 0.01 -0.05 -0.04 2.99 2.85 3ddpA1 LYS 129 HE3 -0.06 0.03 -0.06 -0.04 2.99 2.85 3ddpA1 PRO 130 HA -0.07 0.12 0.27 -0.51 4.44 4.26 3ddpA1 PRO 130 HB2 0.04 -0.02 0.00 -0.04 2.28 2.26 3ddpA1 PRO 130 HB3 0.05 0.08 -0.06 -0.04 2.02 2.05 3ddpA1 PRO 130 HG2 0.18 0.11 -0.01 -0.04 2.03 2.27 3ddpA1 PRO 130 HG3 0.08 0.13 -0.01 -0.04 2.03 2.18 3ddpA1 PRO 130 HD2 -0.08 0.09 0.11 -0.04 3.68 3.76 3ddpA1 PRO 130 HD3 -0.54 0.21 0.12 -0.04 3.65 3.40 3ddpA1 GLN 131 H -0.07 0.16 -0.32 -0.55 8.47 7.69 3ddpA1 GLN 131 HA -0.04 -0.04 0.40 -0.75 4.36 3.93 3ddpA1 GLN 131 HB2 -0.07 0.02 -0.02 -0.04 2.15 2.04 3ddpA1 GLN 131 HB3 -0.06 0.06 0.00 -0.04 2.02 1.98 3ddpA1 GLN 131 HG2 -0.04 0.08 -0.00 -0.04 2.40 2.40 3ddpA1 GLN 131 HG3 -0.02 -0.04 0.01 -0.04 2.39 2.29 3ddpA1 GLN 131 HE21 0.01 0.03 -0.03 -0.04 6.97 6.94 3ddpA1 GLN 131 HE22 -0.02 0.05 -0.03 -0.04 7.69 7.65 3ddpA1 ASN 132 H -0.11 0.52 -0.30 -0.55 8.53 8.09 3ddpA1 ASN 132 HA -0.08 0.12 0.66 -0.75 4.76 4.71 3ddpA1 ASN 132 HB2 -0.10 -0.04 0.19 -0.04 2.88 2.89 3ddpA1 ASN 132 HB3 -0.05 0.08 0.19 -0.04 2.79 2.97 3ddpA1 ASN 132 HD21 -0.03 -0.12 0.03 -0.04 7.03 6.87 3ddpA1 ASN 132 HD22 0.04 0.48 0.16 -0.04 7.74 8.38 3ddpA1 LEU 133 H -0.10 0.34 -0.21 -0.55 8.37 7.84 3ddpA1 LEU 133 HA -0.12 0.25 0.87 -0.75 4.35 4.59 3ddpA1 LEU 133 HB2 -0.12 -0.07 0.12 -0.04 1.64 1.53 3ddpA1 LEU 133 HB3 -0.15 0.04 -0.04 -0.04 1.64 1.45 3ddpA1 LEU 133 HG -0.14 0.03 -0.25 -0.04 1.64 1.24 3ddpA1 LEU 133 HD13 -0.08 0.00 -0.17 -0.04 0.93 0.64 3ddpA1 LEU 133 HD23 -0.18 0.04 -0.13 -0.04 0.89 0.58 3ddpA1 LEU 134 H -0.12 0.63 0.21 -0.55 8.37 8.55 3ddpA1 LEU 134 HA -0.13 0.18 0.97 -0.75 4.35 4.62 3ddpA1 LEU 134 HB2 -0.11 0.02 0.04 -0.04 1.64 1.55 3ddpA1 LEU 134 HB3 -0.16 0.01 -0.12 -0.04 1.64 1.33 3ddpA1 LEU 134 HG -0.11 -0.02 -0.29 -0.04 1.64 1.18 3ddpA1 LEU 134 HD13 -0.16 -0.01 -0.12 -0.04 0.93 0.59 3ddpA1 LEU 134 HD23 -0.13 0.02 -0.26 -0.04 0.89 0.47 3ddpA1 ILE 135 H -0.14 0.62 0.36 -0.55 8.25 8.54 3ddpA1 ILE 135 HA -0.17 0.37 1.01 -0.75 4.18 4.63 3ddpA1 ILE 135 HB -0.19 0.12 0.04 -0.04 1.89 1.82 3ddpA1 ILE 135 HG12 -0.14 0.02 -0.16 -0.04 1.49 1.16 3ddpA1 ILE 135 HG13 -0.10 -0.10 -0.16 -0.04 1.21 0.81 3ddpA1 ILE 135 HG23 -0.57 -0.01 -0.13 -0.04 0.93 0.17 3ddpA1 ILE 135 HD13 -0.44 0.00 -0.15 -0.04 0.88 0.25 3ddpA1 ASN 136 H -0.02 0.47 0.29 -0.55 8.53 8.72 3ddpA1 ASN 136 HA 0.17 0.08 1.04 -0.75 4.76 5.29 3ddpA1 ASN 136 HB2 0.26 -0.04 0.22 -0.04 2.88 3.27 3ddpA1 ASN 136 HB3 0.09 0.09 0.01 -0.04 2.79 2.94 3ddpA1 ASN 136 HD21 0.02 0.06 -0.02 -0.04 7.03 7.05 3ddpA1 ASN 136 HD22 0.05 0.10 0.01 -0.04 7.74 7.85 3ddpA1 THR 137 H -0.23 0.15 0.19 -0.55 8.28 7.84 3ddpA1 THR 137 HA -0.10 0.19 0.36 -0.75 4.39 4.08 3ddpA1 THR 137 HB -0.12 0.07 0.05 -0.04 4.32 4.28 3ddpA1 THR 137 HG23 -0.34 0.01 0.03 -0.04 1.22 0.88 3ddpA1 GLU 138 H -0.01 -0.03 -0.20 -0.55 8.60 7.82 3ddpA1 GLU 138 HA -0.01 0.22 0.59 -0.75 4.29 4.34 3ddpA1 GLU 138 HB2 0.01 0.03 0.03 -0.04 2.09 2.11 3ddpA1 GLU 138 HB3 0.00 0.06 0.10 -0.04 1.99 2.11 3ddpA1 GLU 138 HG2 0.03 -0.09 0.05 -0.04 2.34 2.29 3ddpA1 GLU 138 HG3 0.02 0.05 0.02 -0.04 2.34 2.39 3ddpA1 GLY 139 H 0.01 0.19 -0.31 -0.55 8.43 7.78 3ddpA1 GLY 139 HA2 0.06 0.04 0.28 -0.51 4.01 3.88 3ddpA1 GLY 139 HA3 0.02 0.30 0.58 -0.51 4.01 4.41 3ddpA1 ALA 140 H 0.03 -0.12 -0.04 -0.55 8.40 7.73 3ddpA1 ALA 140 HA 0.05 0.21 0.80 -0.75 4.34 4.64 3ddpA1 ALA 140 HB3 -0.01 0.01 0.02 -0.04 1.41 1.40 3ddpA1 ILE 141 H -0.01 0.27 0.19 -0.55 8.25 8.15 3ddpA1 ILE 141 HA -0.22 0.24 0.56 -0.75 4.18 4.01 3ddpA1 ILE 141 HB -0.75 0.03 -0.07 -0.04 1.89 1.05 3ddpA1 ILE 141 HG12 -0.21 -0.03 -0.22 -0.04 1.49 1.00 3ddpA1 ILE 141 HG13 -0.33 -0.04 -0.26 -0.04 1.21 0.55 3ddpA1 ILE 141 HG23 -0.05 0.03 -0.01 -0.04 0.93 0.86 3ddpA1 ILE 141 HD13 -0.53 -0.00 -0.12 -0.04 0.88 0.19 3ddpA1 LYS 142 H -0.12 0.29 0.14 -0.55 8.42 8.17 3ddpA1 LYS 142 HA -0.03 0.31 0.85 -0.75 4.32 4.70 3ddpA1 LYS 142 HB2 -0.04 -0.06 -0.15 -0.04 1.87 1.57 3ddpA1 LYS 142 HB3 -0.01 -0.06 -0.51 -0.04 1.79 1.16 3ddpA1 LYS 142 HG2 -0.04 0.19 -0.16 -0.04 1.46 1.41 3ddpA1 LYS 142 HG3 -0.05 -0.14 -0.64 -0.04 1.46 0.59 3ddpA1 LYS 142 HD2 -0.04 -0.07 -0.20 -0.04 1.69 1.34 3ddpA1 LYS 142 HD3 -0.03 0.01 -0.35 -0.04 1.68 1.27 3ddpA1 LYS 142 HE2 -0.05 0.35 0.01 -0.04 2.99 3.26 3ddpA1 LYS 142 HE3 -0.02 -0.14 -0.09 -0.04 2.99 2.70 3ddpA1 LEU 143 H 0.02 0.60 0.28 -0.55 8.37 8.72 3ddpA1 LEU 143 HA -0.10 0.06 0.58 -0.75 4.35 4.14 3ddpA1 LEU 143 HB2 0.23 -0.02 0.17 -0.04 1.64 1.98 3ddpA1 LEU 143 HB3 -0.16 0.01 0.04 -0.04 1.64 1.48 3ddpA1 LEU 143 HG 0.00 0.20 0.19 -0.04 1.64 2.00 3ddpA1 LEU 143 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.76 3ddpA1 LEU 143 HD23 -0.15 -0.01 0.03 -0.04 0.89 0.72 3ddpA1 ALA 144 H -0.04 0.56 0.40 -0.55 8.40 8.77 3ddpA1 ALA 144 HA 0.22 0.14 0.88 -0.75 4.34 4.83 3ddpA1 ALA 144 HB3 -0.05 -0.02 -0.01 -0.04 1.41 1.28 3ddpA1 ASP 145 H 0.01 0.11 0.11 -0.55 8.40 8.08 3ddpA1 ASP 145 HA 0.02 -0.05 0.41 -0.75 4.63 4.26 3ddpA1 ASP 145 HB2 -0.08 0.03 0.01 -0.04 2.71 2.63 3ddpA1 ASP 145 HB3 -0.02 0.17 0.14 -0.04 2.70 2.95 3ddpA1 PHE 146 H 0.35 0.14 0.00 -0.55 8.34 8.29 3ddpA1 PHE 146 HA -0.21 0.23 0.65 -0.75 4.62 4.54 3ddpA1 PHE 146 HB2 0.08 -0.01 0.06 -0.04 3.15 3.24 3ddpA1 PHE 146 HB3 0.02 0.06 0.13 -0.04 3.06 3.23 3ddpA1 PHE 146 HD2 0.07 -0.08 -0.20 -0.04 7.28 7.02 3ddpA1 PHE 146 HE2 0.12 0.09 -0.22 -0.04 7.38 7.34 3ddpA1 PHE 146 HZ 0.13 -0.01 -0.10 -0.04 7.32 7.30 3ddpA1 GLY 147 H 0.07 0.01 -0.48 -0.55 8.43 7.49 3ddpA1 GLY 147 HA2 0.21 0.21 0.46 -0.51 4.01 4.38 3ddpA1 GLY 147 HA3 0.21 -0.09 0.24 -0.51 4.01 3.86 3ddpA1 LEU 148 H -0.09 0.13 -0.23 -0.55 8.37 7.63 3ddpA1 LEU 148 HA -0.01 0.19 0.77 -0.75 4.35 4.54 3ddpA1 LEU 148 HB2 -0.10 0.03 -0.04 -0.04 1.64 1.49 3ddpA1 LEU 148 HB3 -0.03 0.04 0.10 -0.04 1.64 1.71 3ddpA1 LEU 148 HG -0.01 -0.17 -0.14 -0.04 1.64 1.27 3ddpA1 LEU 148 HD13 -0.02 -0.00 -0.00 -0.04 0.93 0.86 3ddpA1 LEU 148 HD23 0.01 0.03 -0.03 -0.04 0.89 0.86 3ddpA1 ALA 149 H -0.06 0.04 -0.50 -0.55 8.40 7.33 3ddpA1 ALA 149 HA -0.05 0.16 0.42 -0.75 4.34 4.13 3ddpA1 ALA 149 HB3 0.05 0.01 0.06 -0.04 1.41 1.49 3ddpA1 ARG 150 H 0.08 0.33 0.23 -0.55 8.46 8.55 3ddpA1 ARG 150 HA 0.01 0.08 0.33 -0.75 4.34 4.01 3ddpA1 ARG 150 HB2 -0.10 -0.01 0.13 -0.04 1.90 1.88 3ddpA1 ARG 150 HB3 -0.04 0.10 -0.19 -0.04 1.80 1.63 3ddpA1 ARG 150 HG2 -0.16 -0.04 -0.11 -0.04 1.67 1.32 3ddpA1 ARG 150 HG3 -0.15 -0.09 -0.38 -0.04 1.67 1.01 3ddpA1 ARG 150 HD2 -1.74 -0.06 -0.13 -0.04 3.22 1.25 3ddpA1 ARG 150 HD3 -0.44 0.17 -0.10 -0.04 3.22 2.81 3ddpA1 ALA 151 H -0.02 0.11 0.12 -0.55 8.40 8.07 3ddpA1 ALA 151 HA 0.02 0.37 1.09 -0.75 4.34 5.06 3ddpA1 ALA 151 HB3 -0.03 -0.00 0.13 -0.04 1.41 1.46 3ddpA1 PHE 152 H 0.03 0.40 0.19 -0.55 8.34 8.40 3ddpA1 PHE 152 HA -0.06 0.12 0.87 -0.75 4.62 4.80 3ddpA1 PHE 152 HB2 0.25 -0.00 0.14 -0.04 3.15 3.50 3ddpA1 PHE 152 HB3 0.08 -0.06 0.00 -0.04 3.06 3.05 3ddpA1 PHE 152 HD2 0.08 0.26 -0.19 -0.04 7.28 7.38 3ddpA1 PHE 152 HE2 0.09 0.00 -0.17 -0.04 7.38 7.26 3ddpA1 PHE 152 HZ 0.03 0.06 0.06 -0.04 7.32 7.43 3ddpA1 GLY 153 H 0.38 0.04 0.12 -0.55 8.43 8.43 3ddpA1 GLY 153 HA2 -0.01 0.19 0.77 -0.51 4.01 4.45 3ddpA1 GLY 153 HA3 0.10 0.05 0.27 -0.51 4.01 3.92 3ddpA1 VAL 154 H 0.04 0.21 0.06 -0.55 8.24 8.00 3ddpA1 VAL 154 HA 0.13 -0.00 0.71 -0.75 4.13 4.21 3ddpA1 VAL 154 HB 0.01 0.01 0.12 -0.04 2.12 2.22 3ddpA1 VAL 154 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.86 3ddpA1 VAL 154 HG23 0.08 0.00 -0.19 -0.04 0.95 0.81 3ddpA1 PRO 155 HA 0.01 0.00 0.37 -0.51 4.44 4.31 3ddpA1 PRO 155 HB2 -0.17 0.12 0.01 -0.04 2.28 2.20 3ddpA1 PRO 155 HB3 -0.08 -0.02 0.11 -0.04 2.02 1.99 3ddpA1 PRO 155 HG2 -0.08 0.08 -0.01 -0.04 2.03 1.97 3ddpA1 PRO 155 HG3 -0.07 0.00 0.07 -0.04 2.03 1.98 3ddpA1 PRO 155 HD2 -0.02 0.14 0.52 -0.04 3.68 4.28 3ddpA1 PRO 155 HD3 -0.02 0.04 0.09 -0.04 3.65 3.72 3ddpA1 VAL 156 H -0.07 -0.00 0.10 -0.55 8.24 7.72 3ddpA1 VAL 156 HA 0.13 0.09 0.37 -0.75 4.13 3.97 3ddpA1 VAL 156 HB -0.16 0.15 0.17 -0.04 2.12 2.23 3ddpA1 VAL 156 HG13 -0.02 -0.02 0.11 -0.04 0.97 1.01 3ddpA1 VAL 156 HG23 -0.17 -0.02 -0.12 -0.04 0.95 0.60 3ddpA1 ARG 157 H -0.31 0.12 0.17 -0.55 8.46 7.89 3ddpA1 ARG 157 HA 0.04 0.15 0.53 -0.75 4.34 4.30 3ddpA1 ARG 157 HB2 -0.01 -0.05 0.17 -0.04 1.90 1.97 3ddpA1 ARG 157 HB3 -0.01 0.05 0.04 -0.04 1.80 1.85 3ddpA1 ARG 157 HG2 0.08 -0.05 -0.00 -0.04 1.67 1.66 3ddpA1 ARG 157 HG3 -0.16 0.06 -0.13 -0.04 1.67 1.40 3ddpA1 ARG 157 HD2 0.04 -0.01 0.02 -0.04 3.22 3.22 3ddpA1 ARG 157 HD3 0.08 -0.03 -0.01 -0.04 3.22 3.22 3ddpA1 THR 158 H -0.02 0.07 0.10 -0.55 8.28 7.88 3ddpA1 THR 158 HA -0.25 0.16 0.60 -0.75 4.39 4.14 3ddpA1 THR 158 HB -0.07 -0.09 0.17 -0.04 4.32 4.28 3ddpA1 THR 158 HG23 -0.05 0.07 0.05 -0.04 1.22 1.25 3ddpA1 TYR 159 H -0.33 0.11 0.19 -0.55 8.29 7.71 3ddpA1 TYR 159 HA 0.01 0.21 0.71 -0.75 4.56 4.73 3ddpA1 TYR 159 HB2 -0.12 -0.01 0.08 -0.04 3.06 2.97 3ddpA1 TYR 159 HB3 0.04 0.02 0.07 -0.04 2.98 3.07 3ddpA1 TYR 159 HD2 -0.11 0.02 -0.01 -0.04 7.15 7.01 3ddpA1 TYR 159 HE2 0.03 -0.04 0.01 -0.04 6.85 6.81 3ddpA1 HIS 161 HA 0.19 -0.02 0.02 -0.75 4.63 4.07 3ddpA1 HIS 161 HB2 0.08 0.07 0.22 -0.04 3.26 3.60 3ddpA1 HIS 161 HB3 0.06 -0.10 0.08 -0.04 3.20 3.20 3ddpA1 HIS 161 HD2 0.09 0.08 0.01 -0.04 6.97 7.10 3ddpA1 HIS 161 HE1 0.01 -0.06 -0.03 -0.04 7.75 7.63 3ddpA1 GLU 162 H 0.16 0.16 0.09 -0.55 8.60 8.46 3ddpA1 GLU 162 HA 0.08 -0.00 0.47 -0.75 4.29 4.09 3ddpA1 GLU 162 HB2 0.08 -0.02 0.13 -0.04 2.09 2.25 3ddpA1 GLU 162 HB3 0.07 0.02 0.20 -0.04 1.99 2.25 3ddpA1 GLU 162 HG2 0.03 0.01 -0.01 -0.04 2.34 2.33 3ddpA1 GLU 162 HG3 0.03 -0.03 0.02 -0.04 2.34 2.32 3ddpA1 VAL 163 H -0.07 0.32 0.30 -0.55 8.24 8.24 3ddpA1 VAL 163 HA -0.02 0.00 0.75 -0.75 4.13 4.11 3ddpA1 VAL 163 HB -0.02 0.05 -0.57 -0.04 2.12 1.53 3ddpA1 VAL 163 HG13 -0.21 -0.03 -0.21 -0.04 0.97 0.48 3ddpA1 VAL 163 HG23 0.06 0.04 -0.10 -0.04 0.95 0.90 3ddpA1 VAL 164 H -0.03 0.20 0.12 -0.55 8.24 7.99 3ddpA1 VAL 164 HA 0.01 0.09 0.37 -0.75 4.13 3.85 3ddpA1 VAL 164 HB -0.04 0.14 0.27 -0.04 2.12 2.45 3ddpA1 VAL 164 HG13 0.12 0.07 -0.32 -0.04 0.97 0.79 3ddpA1 VAL 164 HG23 -0.06 -0.05 -0.21 -0.04 0.95 0.60 3ddpA1 THR 165 H 0.04 0.08 0.02 -0.55 8.28 7.87 3ddpA1 THR 165 HA -0.00 0.04 0.43 -0.75 4.39 4.11 3ddpA1 THR 165 HB 0.13 0.03 -0.01 -0.04 4.32 4.43 3ddpA1 THR 165 HG23 0.05 -0.04 -0.16 -0.04 1.22 1.04 3ddpA1 LEU 166 H -0.04 0.12 0.13 -0.55 8.37 8.02 3ddpA1 LEU 166 HA 0.04 0.16 0.25 -0.75 4.35 4.05 3ddpA1 LEU 166 HB2 -0.03 0.01 0.11 -0.04 1.64 1.69 3ddpA1 LEU 166 HB3 -0.09 -0.03 0.12 -0.04 1.64 1.60 3ddpA1 LEU 166 HG 0.17 0.05 -0.25 -0.04 1.64 1.57 3ddpA1 LEU 166 HD13 0.02 -0.00 -0.08 -0.04 0.93 0.83 3ddpA1 LEU 166 HD23 0.07 0.03 -0.23 -0.04 0.89 0.71 3ddpA1 TRP 167 H -0.03 0.06 -0.08 -0.55 7.97 7.37 3ddpA1 TRP 167 HA -0.07 0.19 0.32 -0.75 4.62 4.30 3ddpA1 TRP 167 HB2 -0.42 -0.06 -0.05 -0.04 3.23 2.66 3ddpA1 TRP 167 HB3 -0.47 -0.04 -0.01 -0.04 3.23 2.67 3ddpA1 TRP 167 HD1 -0.04 -0.02 0.04 -0.04 7.22 7.17 3ddpA1 TRP 167 HE1 -0.02 0.34 -0.25 -0.04 10.20 10.24 3ddpA1 TRP 167 HE3 -0.01 -0.04 -0.06 -0.04 7.59 7.45 3ddpA1 TRP 167 HZ2 -0.01 0.05 -0.08 -0.04 7.44 7.36 3ddpA1 TRP 167 HZ3 0.04 -0.01 -0.03 -0.04 7.13 7.09 3ddpA1 TRP 167 HH2 0.00 0.02 -0.03 -0.04 7.19 7.15 3ddpA1 TYR 168 H 0.28 0.43 -0.78 -0.55 8.29 7.67 3ddpA1 TYR 168 HA 0.37 0.15 0.83 -0.75 4.56 5.16 3ddpA1 TYR 168 HB2 0.14 0.01 -0.04 -0.04 3.06 3.13 3ddpA1 TYR 168 HB3 0.20 -0.06 0.15 -0.04 2.98 3.23 3ddpA1 TYR 168 HD2 0.13 0.03 -0.10 -0.04 7.15 7.17 3ddpA1 TYR 168 HE2 0.14 -0.02 -0.12 -0.04 6.85 6.81 3ddpA1 ARG 169 H 0.18 0.54 0.03 -0.55 8.46 8.66 3ddpA1 ARG 169 HA 0.02 -0.05 0.42 -0.75 4.34 3.97 3ddpA1 ARG 169 HB2 0.02 0.10 -0.09 -0.04 1.90 1.88 3ddpA1 ARG 169 HB3 0.01 0.02 0.12 -0.04 1.80 1.91 3ddpA1 ARG 169 HG2 -0.12 -0.04 -0.17 -0.04 1.67 1.30 3ddpA1 ARG 169 HG3 -0.13 -0.02 0.09 -0.04 1.67 1.56 3ddpA1 ARG 169 HD2 -0.05 -0.12 -0.06 -0.04 3.22 2.94 3ddpA1 ARG 169 HD3 -0.15 0.08 0.00 -0.04 3.22 3.12 3ddpA1 ALA 170 H -0.21 0.05 0.20 -0.55 8.40 7.90 3ddpA1 ALA 170 HA -1.61 0.26 0.43 -0.75 4.34 2.67 3ddpA1 ALA 170 HB3 -0.37 0.00 0.14 -0.04 1.41 1.14 3ddpA1 PRO 171 HA -0.09 0.08 0.24 -0.51 4.44 4.16 3ddpA1 PRO 171 HB2 0.38 0.05 0.04 -0.04 2.28 2.70 3ddpA1 PRO 171 HB3 0.26 0.07 0.08 -0.04 2.02 2.39 3ddpA1 PRO 171 HG2 -0.12 0.13 0.06 -0.04 2.03 2.06 3ddpA1 PRO 171 HG3 -0.50 0.09 0.07 -0.04 2.03 1.65 3ddpA1 PRO 171 HD2 -0.76 0.08 0.18 -0.04 3.68 3.14 3ddpA1 PRO 171 HD3 -2.74 0.17 0.21 -0.04 3.65 1.25 3ddpA1 GLU 172 H -0.04 0.18 -0.10 -0.55 8.60 8.09 3ddpA1 GLU 172 HA 0.47 0.07 0.44 -0.75 4.29 4.51 3ddpA1 GLU 172 HB2 0.27 0.06 0.08 -0.04 2.09 2.45 3ddpA1 GLU 172 HB3 0.21 0.07 0.12 -0.04 1.99 2.34 3ddpA1 GLU 172 HG2 -0.01 -0.02 -0.11 -0.04 2.34 2.16 3ddpA1 GLU 172 HG3 0.12 -0.03 -0.02 -0.04 2.34 2.36 3ddpA1 ILE 173 H -0.08 0.25 -0.37 -0.55 8.25 7.49 3ddpA1 ILE 173 HA -0.01 0.14 0.57 -0.75 4.18 4.13 3ddpA1 ILE 173 HB -0.19 0.07 0.11 -0.04 1.89 1.84 3ddpA1 ILE 173 HG12 -0.49 0.05 -0.05 -0.04 1.49 0.96 3ddpA1 ILE 173 HG13 -0.19 -0.17 -0.03 -0.04 1.21 0.77 3ddpA1 ILE 173 HG23 -0.42 0.04 -0.00 -0.04 0.93 0.51 3ddpA1 ILE 173 HD13 -0.32 -0.06 0.03 -0.04 0.88 0.49 3ddpA1 LEU 174 H -0.05 0.42 -0.00 -0.55 8.37 8.19 3ddpA1 LEU 174 HA 0.06 0.04 0.45 -0.75 4.35 4.15 3ddpA1 LEU 174 HB2 -0.02 0.04 0.06 -0.04 1.64 1.69 3ddpA1 LEU 174 HB3 -0.02 -0.05 0.04 -0.04 1.64 1.57 3ddpA1 LEU 174 HG -0.08 0.03 -0.11 -0.04 1.64 1.44 3ddpA1 LEU 174 HD13 -0.12 -0.01 -0.16 -0.04 0.93 0.61 3ddpA1 LEU 174 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.83 3ddpA1 LEU 175 H 0.13 0.50 -0.31 -0.55 8.37 8.14 3ddpA1 LEU 175 HA 0.15 0.16 0.54 -0.75 4.35 4.44 3ddpA1 LEU 175 HB2 0.15 0.05 -0.00 -0.04 1.64 1.80 3ddpA1 LEU 175 HB3 0.08 -0.09 0.03 -0.04 1.64 1.63 3ddpA1 LEU 175 HG 0.22 -0.02 -0.14 -0.04 1.64 1.66 3ddpA1 LEU 175 HD13 0.20 -0.01 -0.09 -0.04 0.93 0.98 3ddpA1 LEU 175 HD23 0.45 0.02 -0.17 -0.04 0.89 1.15 3ddpA1 GLY 176 H 0.19 0.33 -0.52 -0.55 8.43 7.88 3ddpA1 GLY 176 HA2 0.23 0.12 0.25 -0.51 4.01 4.10 3ddpA1 GLY 176 HA3 0.06 -0.04 0.16 -0.51 4.01 3.68 3ddpA1 CYS 177 H 0.14 0.27 -0.08 -0.55 8.50 8.28 3ddpA1 CYS 177 HA 0.04 -0.01 0.47 -0.75 4.58 4.33 3ddpA1 CYS 177 HB2 0.19 0.02 0.14 -0.04 2.97 3.27 3ddpA1 CYS 177 HB3 0.18 0.10 -0.04 -0.04 2.97 3.16 3ddpA1 LYS 178 H -0.08 0.04 0.19 -0.55 8.42 8.02 3ddpA1 LYS 178 HA -0.09 0.22 0.55 -0.75 4.32 4.24 3ddpA1 LYS 178 HB2 -0.34 -0.02 0.12 -0.04 1.87 1.59 3ddpA1 LYS 178 HB3 -0.20 0.05 0.13 -0.04 1.79 1.74 3ddpA1 LYS 178 HG2 -0.37 -0.02 0.11 -0.04 1.46 1.13 3ddpA1 LYS 178 HG3 -1.43 -0.01 -0.12 -0.04 1.46 -0.14 3ddpA1 LYS 178 HD2 -0.24 0.03 0.04 -0.04 1.69 1.47 3ddpA1 LYS 178 HD3 -0.36 -0.02 0.00 -0.04 1.68 1.26 3ddpA1 LYS 178 HE2 -0.86 -0.04 -0.05 -0.04 2.99 2.00 3ddpA1 LYS 178 HE3 -0.32 0.03 0.02 -0.04 2.99 2.69 3ddpA1 TYR 179 H -0.05 0.04 -0.04 -0.55 8.29 7.69 3ddpA1 TYR 179 HA -0.17 0.20 0.75 -0.75 4.56 4.58 3ddpA1 TYR 179 HB2 -0.01 -0.05 -0.02 -0.04 3.06 2.95 3ddpA1 TYR 179 HB3 -0.08 0.01 -0.12 -0.04 2.98 2.75 3ddpA1 TYR 179 HD2 -0.10 0.01 -0.23 -0.04 7.15 6.79 3ddpA1 TYR 179 HE2 -0.06 -0.04 -0.03 -0.04 6.85 6.68 3ddpA1 TYR 180 H -0.23 0.34 0.10 -0.55 8.29 7.95 3ddpA1 TYR 180 HA 0.06 0.07 0.42 -0.75 4.56 4.35 3ddpA1 TYR 180 HB2 0.03 -0.11 0.04 -0.04 3.06 2.97 3ddpA1 TYR 180 HB3 0.05 0.15 -0.19 -0.04 2.98 2.96 3ddpA1 TYR 180 HD2 0.04 0.07 -0.33 -0.04 7.15 6.89 3ddpA1 TYR 180 HE2 0.09 0.05 -0.18 -0.04 6.85 6.77 3ddpA1 SER 181 H 0.15 0.07 0.08 -0.55 8.46 8.21 3ddpA1 SER 181 HA -0.10 0.33 0.91 -0.75 4.49 4.88 3ddpA1 SER 181 HB2 -0.04 0.06 -0.13 -0.04 3.95 3.80 3ddpA1 SER 181 HB3 -0.07 -0.11 0.10 -0.04 3.93 3.81 3ddpA1 THR 182 H -0.35 0.25 0.16 -0.55 8.28 7.80 3ddpA1 THR 182 HA -0.29 0.07 0.52 -0.75 4.39 3.94 3ddpA1 THR 182 HB -0.93 -0.01 0.08 -0.04 4.32 3.42 3ddpA1 THR 182 HG23 -0.53 0.04 0.10 -0.04 1.22 0.79 3ddpA1 ALA 183 H -0.07 0.08 -0.31 -0.55 8.40 7.56 3ddpA1 ALA 183 HA 0.03 0.13 0.32 -0.75 4.34 4.07 3ddpA1 ALA 183 HB3 0.02 0.05 0.09 -0.04 1.41 1.52 3ddpA1 VAL 184 H 0.05 0.41 -0.37 -0.55 8.24 7.78 3ddpA1 VAL 184 HA 0.09 0.09 0.48 -0.75 4.13 4.03 3ddpA1 VAL 184 HB -0.08 -0.03 0.12 -0.04 2.12 2.09 3ddpA1 VAL 184 HG13 -0.06 0.06 0.03 -0.04 0.97 0.96 3ddpA1 VAL 184 HG23 -0.02 0.02 -0.16 -0.04 0.95 0.74 3ddpA1 ASP 185 H 0.12 0.56 -0.01 -0.55 8.40 8.52 3ddpA1 ASP 185 HA 0.14 -0.00 0.61 -0.75 4.63 4.63 3ddpA1 ASP 185 HB2 0.33 0.22 0.25 -0.04 2.71 3.47 3ddpA1 ASP 185 HB3 0.20 0.02 0.08 -0.04 2.70 2.95 3ddpA1 ILE 186 H 0.16 0.29 -0.21 -0.55 8.25 7.94 3ddpA1 ILE 186 HA 0.13 -0.00 0.38 -0.75 4.18 3.93 3ddpA1 ILE 186 HB 0.13 0.15 0.18 -0.04 1.89 2.31 3ddpA1 ILE 186 HG12 0.16 -0.11 -0.01 -0.04 1.49 1.50 3ddpA1 ILE 186 HG13 0.10 0.16 0.09 -0.04 1.21 1.51 3ddpA1 ILE 186 HG23 0.10 0.12 -0.06 -0.04 0.93 1.05 3ddpA1 ILE 186 HD13 0.11 -0.04 -0.10 -0.04 0.88 0.81 3ddpA1 TRP 187 H 0.34 0.36 -0.01 -0.55 7.97 8.10 3ddpA1 TRP 187 HA 0.08 0.18 0.47 -0.75 4.62 4.60 3ddpA1 TRP 187 HB2 0.05 0.05 0.18 -0.04 3.23 3.46 3ddpA1 TRP 187 HB3 0.07 0.08 0.17 -0.04 3.23 3.51 3ddpA1 TRP 187 HD1 0.14 0.25 -0.39 -0.04 7.22 7.18 3ddpA1 TRP 187 HE1 0.15 0.07 -0.22 -0.04 10.20 10.16 3ddpA1 TRP 187 HE3 0.01 0.09 0.01 -0.04 7.59 7.66 3ddpA1 TRP 187 HZ2 -0.05 0.01 -0.03 -0.04 7.44 7.33 3ddpA1 TRP 187 HZ3 -0.11 0.16 -0.30 -0.04 7.13 6.85 3ddpA1 TRP 187 HH2 -0.10 0.03 -0.02 -0.04 7.19 7.05 3ddpA1 SER 188 H 0.34 0.32 -0.23 -0.55 8.46 8.34 3ddpA1 SER 188 HA 0.41 0.09 0.39 -0.75 4.49 4.62 3ddpA1 SER 188 HB2 0.14 0.00 0.18 -0.04 3.95 4.23 3ddpA1 SER 188 HB3 0.13 0.07 0.10 -0.04 3.93 4.19 3ddpA1 LEU 189 H 0.11 0.42 -0.26 -0.55 8.37 8.10 3ddpA1 LEU 189 HA 0.05 -0.03 0.47 -0.75 4.35 4.08 3ddpA1 LEU 189 HB2 0.07 0.15 0.16 -0.04 1.64 1.98 3ddpA1 LEU 189 HB3 0.06 0.03 -0.06 -0.04 1.64 1.64 3ddpA1 LEU 189 HG -0.01 -0.06 -0.03 -0.04 1.64 1.51 3ddpA1 LEU 189 HD13 0.01 -0.00 -0.15 -0.04 0.93 0.75 3ddpA1 LEU 189 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.85 3ddpA1 GLY 190 H 0.01 0.50 -0.28 -0.55 8.43 8.12 3ddpA1 GLY 190 HA2 0.06 -0.03 0.42 -0.51 4.01 3.96 3ddpA1 GLY 190 HA3 -0.15 0.12 0.26 -0.51 4.01 3.73 3ddpA1 CYS 191 H -0.23 0.71 0.08 -0.55 8.50 8.51 3ddpA1 CYS 191 HA -0.21 0.01 0.50 -0.75 4.58 4.13 3ddpA1 CYS 191 HB2 0.28 0.13 0.15 -0.04 2.97 3.48 3ddpA1 CYS 191 HB3 0.01 -0.12 0.06 -0.04 2.97 2.87 3ddpA1 ILE 192 H 0.14 0.49 -0.39 -0.55 8.25 7.93 3ddpA1 ILE 192 HA 0.18 -0.05 0.28 -0.75 4.18 3.83 3ddpA1 ILE 192 HB 0.08 0.11 0.13 -0.04 1.89 2.18 3ddpA1 ILE 192 HG12 0.02 -0.12 -0.09 -0.04 1.49 1.26 3ddpA1 ILE 192 HG13 0.18 0.02 -0.06 -0.04 1.21 1.31 3ddpA1 ILE 192 HG23 0.07 -0.02 -0.20 -0.04 0.93 0.74 3ddpA1 ILE 192 HD13 -0.17 -0.02 -0.37 -0.04 0.88 0.28 3ddpA1 PHE 193 H 0.19 0.64 -0.17 -0.55 8.34 8.45 3ddpA1 PHE 193 HA 0.04 -0.03 0.45 -0.75 4.62 4.32 3ddpA1 PHE 193 HB2 -0.01 0.04 0.13 -0.04 3.15 3.28 3ddpA1 PHE 193 HB3 -0.07 0.21 0.23 -0.04 3.06 3.38 3ddpA1 PHE 193 HD2 -0.07 -0.01 -0.01 -0.04 7.28 7.15 3ddpA1 PHE 193 HE2 -0.27 -0.01 -0.04 -0.04 7.38 7.02 3ddpA1 PHE 193 HZ -0.95 -0.13 -0.02 -0.04 7.32 6.19 3ddpA1 ALA 194 H -0.10 0.55 -0.07 -0.55 8.40 8.23 3ddpA1 ALA 194 HA -0.37 -0.02 0.31 -0.75 4.34 3.51 3ddpA1 ALA 194 HB3 -0.29 0.04 0.08 -0.04 1.41 1.20 3ddpA1 GLU 195 H -0.03 0.48 -0.26 -0.55 8.60 8.25 3ddpA1 GLU 195 HA -0.06 0.18 0.42 -0.75 4.29 4.08 3ddpA1 GLU 195 HB2 0.04 -0.02 0.06 -0.04 2.09 2.13 3ddpA1 GLU 195 HB3 0.10 0.11 0.08 -0.04 1.99 2.24 3ddpA1 GLU 195 HG2 0.09 -0.02 -0.28 -0.04 2.34 2.09 3ddpA1 GLU 195 HG3 0.03 0.07 -0.47 -0.04 2.34 1.92 3ddpA1 MET 196 H 0.12 0.60 -0.15 -0.55 8.47 8.49 3ddpA1 MET 196 HA 0.13 -0.01 0.46 -0.75 4.52 4.34 3ddpA1 MET 196 HB2 0.25 0.18 0.18 -0.04 2.15 2.72 3ddpA1 MET 196 HB3 0.22 -0.07 -0.04 -0.04 2.03 2.10 3ddpA1 MET 196 HG2 0.24 -0.06 0.01 -0.04 2.63 2.78 3ddpA1 MET 196 HG3 0.18 0.00 -0.03 -0.04 2.56 2.68 3ddpA1 MET 196 HE3 0.20 0.02 -0.16 -0.04 2.10 2.13 3ddpA1 VAL 197 H 0.01 0.37 -0.37 -0.55 8.24 7.70 3ddpA1 VAL 197 HA 0.05 0.05 0.43 -0.75 4.13 3.91 3ddpA1 VAL 197 HB -0.12 0.17 0.11 -0.04 2.12 2.23 3ddpA1 VAL 197 HG13 -0.05 -0.02 -0.12 -0.04 0.97 0.73 3ddpA1 VAL 197 HG23 0.02 -0.00 -0.05 -0.04 0.95 0.87 3ddpA1 THR 198 H -0.04 0.21 -0.05 -0.55 8.28 7.84 3ddpA1 THR 198 HA -0.05 0.18 0.82 -0.75 4.39 4.58 3ddpA1 THR 198 HB -0.09 -0.03 0.02 -0.04 4.32 4.18 3ddpA1 THR 198 HG23 -0.12 0.02 -0.03 -0.04 1.22 1.04 3ddpA1 ARG 199 H -0.02 0.49 0.11 -0.55 8.46 8.48 3ddpA1 ARG 199 HA 0.01 0.04 0.29 -0.75 4.34 3.93 3ddpA1 ARG 199 HB2 -0.03 0.31 0.18 -0.04 1.90 2.32 3ddpA1 ARG 199 HB3 -0.02 -0.10 0.18 -0.04 1.80 1.81 3ddpA1 ARG 199 HG2 -0.01 -0.06 -0.01 -0.04 1.67 1.54 3ddpA1 ARG 199 HG3 0.01 0.04 -0.17 -0.04 1.67 1.51 3ddpA1 ARG 199 HD2 -0.04 0.01 0.02 -0.04 3.22 3.17 3ddpA1 ARG 199 HD3 -0.04 -0.05 0.00 -0.04 3.22 3.09 3ddpA1 ARG 200 H -0.07 0.13 -0.21 -0.55 8.46 7.76 3ddpA1 ARG 200 HA -0.06 0.11 0.72 -0.75 4.34 4.35 3ddpA1 ARG 200 HB2 -0.15 0.05 -0.10 -0.04 1.90 1.66 3ddpA1 ARG 200 HB3 -0.15 -0.01 0.04 -0.04 1.80 1.64 3ddpA1 ARG 200 HG2 -0.08 -0.03 -0.06 -0.04 1.67 1.47 3ddpA1 ARG 200 HG3 -0.08 0.08 -0.33 -0.04 1.67 1.30 3ddpA1 ARG 200 HD2 -0.11 -0.03 -0.03 -0.04 3.22 3.00 3ddpA1 ARG 200 HD3 -0.08 -0.00 -0.04 -0.04 3.22 3.05 3ddpA1 ALA 201 H -0.14 0.08 0.02 -0.55 8.40 7.82 3ddpA1 ALA 201 HA -0.10 0.01 0.49 -0.75 4.34 3.98 3ddpA1 ALA 201 HB3 -0.45 -0.01 -0.01 -0.04 1.41 0.90 3ddpA1 LEU 202 H -0.29 0.07 0.11 -0.55 8.37 7.71 3ddpA1 LEU 202 HA -0.43 0.17 0.38 -0.75 4.35 3.72 3ddpA1 LEU 202 HB2 -0.42 0.03 0.11 -0.04 1.64 1.32 3ddpA1 LEU 202 HB3 -0.59 -0.08 0.16 -0.04 1.64 1.09 3ddpA1 LEU 202 HG -2.16 0.02 -0.20 -0.04 1.64 -0.73 3ddpA1 LEU 202 HD13 -0.55 0.01 -0.00 -0.04 0.93 0.34 3ddpA1 LEU 202 HD23 -0.56 -0.01 -0.02 -0.04 0.89 0.26 3ddpA1 PHE 203 H -0.32 0.03 -0.09 -0.55 8.34 7.41 3ddpA1 PHE 203 HA -0.24 0.27 0.75 -0.75 4.62 4.65 3ddpA1 PHE 203 HB2 -0.06 0.08 0.16 -0.04 3.15 3.30 3ddpA1 PHE 203 HB3 -0.08 -0.05 0.05 -0.04 3.06 2.94 3ddpA1 PHE 203 HD2 -0.01 0.05 -0.11 -0.04 7.28 7.17 3ddpA1 PHE 203 HE2 -0.13 0.03 -0.03 -0.04 7.38 7.21 3ddpA1 PHE 203 HZ -0.11 0.00 -0.03 -0.04 7.32 7.14 3ddpA1 PRO 204 HA -2.57 0.04 0.41 -0.51 4.44 1.80 3ddpA1 PRO 204 HB2 -0.84 -0.00 0.13 -0.04 2.28 1.52 3ddpA1 PRO 204 HB3 -1.52 -0.05 -0.00 -0.04 2.02 0.41 3ddpA1 PRO 204 HG2 -0.34 -0.01 -0.02 -0.04 2.03 1.63 3ddpA1 PRO 204 HG3 -0.43 0.10 -0.04 -0.04 2.03 1.62 3ddpA1 PRO 204 HD2 -0.25 0.18 -0.10 -0.04 3.68 3.46 3ddpA1 PRO 204 HD3 -0.43 0.28 -0.70 -0.04 3.65 2.76 3ddpA1 GLY 205 H -0.05 0.43 0.03 -0.55 8.43 8.29 3ddpA1 GLY 205 HA2 -0.00 0.09 0.30 -0.51 4.01 3.89 3ddpA1 GLY 205 HA3 0.05 0.01 0.09 -0.51 4.01 3.64 3ddpA1 ASP 206 H 0.06 0.13 0.10 -0.55 8.40 8.13 3ddpA1 ASP 206 HA 0.18 0.26 0.89 -0.75 4.63 5.20 3ddpA1 ASP 206 HB2 0.05 -0.02 0.16 -0.04 2.71 2.86 3ddpA1 ASP 206 HB3 0.11 0.05 0.09 -0.04 2.70 2.90 3ddpA1 SER 207 H 0.04 0.20 -0.19 -0.55 8.46 7.96 3ddpA1 SER 207 HA 0.01 0.16 0.29 -0.75 4.49 4.20 3ddpA1 SER 207 HB2 -0.02 -0.01 0.19 -0.04 3.95 4.07 3ddpA1 SER 207 HB3 0.00 0.31 0.02 -0.04 3.93 4.23 3ddpA1 GLU 208 H -0.02 0.23 0.14 -0.55 8.60 8.40 3ddpA1 GLU 208 HA -0.04 0.13 0.35 -0.75 4.29 3.97 3ddpA1 GLU 208 HB2 -0.03 -0.04 0.18 -0.04 2.09 2.16 3ddpA1 GLU 208 HB3 -0.03 0.14 0.04 -0.04 1.99 2.10 3ddpA1 GLU 208 HG2 0.01 0.06 0.05 -0.04 2.34 2.42 3ddpA1 GLU 208 HG3 0.00 -0.07 0.09 -0.04 2.34 2.32 3ddpA1 ILE 209 H -0.11 0.09 -0.07 -0.55 8.25 7.61 3ddpA1 ILE 209 HA -0.38 0.18 0.48 -0.75 4.18 3.70 3ddpA1 ILE 209 HB -0.16 0.05 0.09 -0.04 1.89 1.83 3ddpA1 ILE 209 HG12 -0.23 0.04 -0.00 -0.04 1.49 1.25 3ddpA1 ILE 209 HG13 -1.17 -0.02 -0.04 -0.04 1.21 -0.06 3ddpA1 ILE 209 HG23 -0.14 0.00 -0.03 -0.04 0.93 0.72 3ddpA1 ILE 209 HD13 -0.31 0.02 0.06 -0.04 0.88 0.60 3ddpA1 ASP 210 H -0.15 0.01 -0.28 -0.55 8.40 7.44 3ddpA1 ASP 210 HA -0.14 0.10 0.40 -0.75 4.63 4.24 3ddpA1 ASP 210 HB2 -0.05 0.02 0.03 -0.04 2.71 2.67 3ddpA1 ASP 210 HB3 -0.03 -0.10 0.04 -0.04 2.70 2.56 3ddpA1 GLN 211 H -0.12 0.51 -0.28 -0.55 8.47 8.02 3ddpA1 GLN 211 HA -0.10 0.03 0.51 -0.75 4.36 4.05 3ddpA1 GLN 211 HB2 -0.01 -0.02 0.04 -0.04 2.15 2.11 3ddpA1 GLN 211 HB3 -0.10 0.11 0.14 -0.04 2.02 2.13 3ddpA1 GLN 211 HG2 0.01 0.08 -0.05 -0.04 2.40 2.41 3ddpA1 GLN 211 HG3 -0.07 -0.00 -0.11 -0.04 2.39 2.17 3ddpA1 GLN 211 HE21 0.18 0.40 0.23 -0.04 6.97 7.73 3ddpA1 GLN 211 HE22 0.16 0.02 -0.01 -0.04 7.69 7.82 3ddpA1 LEU 212 H -0.31 0.57 0.05 -0.55 8.37 8.13 3ddpA1 LEU 212 HA -0.51 0.02 0.37 -0.75 4.35 3.47 3ddpA1 LEU 212 HB2 -0.60 0.06 0.23 -0.04 1.64 1.29 3ddpA1 LEU 212 HB3 -0.87 -0.01 0.01 -0.04 1.64 0.73 3ddpA1 LEU 212 HG -0.19 0.03 0.06 -0.04 1.64 1.49 3ddpA1 LEU 212 HD13 -0.03 0.01 -0.05 -0.04 0.93 0.82 3ddpA1 LEU 212 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.76 3ddpA1 PHE 213 H -0.45 0.51 -0.19 -0.55 8.34 7.67 3ddpA1 PHE 213 HA -0.43 0.03 0.44 -0.75 4.62 3.91 3ddpA1 PHE 213 HB2 -0.18 0.04 0.09 -0.04 3.15 3.06 3ddpA1 PHE 213 HB3 -0.32 -0.03 0.00 -0.04 3.06 2.68 3ddpA1 PHE 213 HD2 -0.10 -0.04 -0.12 -0.04 7.28 6.98 3ddpA1 PHE 213 HE2 -0.29 -0.01 -0.01 -0.04 7.38 7.03 3ddpA1 PHE 213 HZ 0.23 -0.01 -0.01 -0.04 7.32 7.49 3ddpA1 ARG 214 H -0.19 0.50 -0.15 -0.55 8.46 8.08 3ddpA1 ARG 214 HA -0.21 -0.00 0.37 -0.75 4.34 3.75 3ddpA1 ARG 214 HB2 -0.13 0.09 0.20 -0.04 1.90 2.02 3ddpA1 ARG 214 HB3 -0.01 -0.01 -0.08 -0.04 1.80 1.66 3ddpA1 ARG 214 HG2 -0.10 -0.01 -0.01 -0.04 1.67 1.51 3ddpA1 ARG 214 HG3 -0.09 0.03 0.02 -0.04 1.67 1.60 3ddpA1 ARG 214 HD2 -0.08 -0.09 -0.44 -0.04 3.22 2.57 3ddpA1 ARG 214 HD3 -0.10 0.06 -0.22 -0.04 3.22 2.93 3ddpA1 ILE 215 H -0.40 0.62 -0.24 -0.55 8.25 7.68 3ddpA1 ILE 215 HA -1.12 0.05 0.49 -0.75 4.18 2.84 3ddpA1 ILE 215 HB -0.30 0.12 0.13 -0.04 1.89 1.80 3ddpA1 ILE 215 HG12 -1.12 -0.03 -0.01 -0.04 1.49 0.28 3ddpA1 ILE 215 HG13 -0.67 0.02 -0.00 -0.04 1.21 0.52 3ddpA1 ILE 215 HG23 0.16 -0.02 -0.11 -0.04 0.93 0.92 3ddpA1 ILE 215 HD13 -0.12 -0.02 -0.11 -0.04 0.88 0.59 3ddpA1 PHE 216 H -0.25 0.57 -0.02 -0.55 8.34 8.09 3ddpA1 PHE 216 HA 0.22 0.15 0.12 -0.75 4.62 4.35 3ddpA1 PHE 216 HB2 0.05 0.04 0.13 -0.04 3.15 3.33 3ddpA1 PHE 216 HB3 0.42 -0.13 -0.11 -0.04 3.06 3.20 3ddpA1 PHE 216 HD2 0.28 -0.02 -0.04 -0.04 7.28 7.46 3ddpA1 PHE 216 HE2 -0.45 -0.05 0.00 -0.04 7.38 6.83 3ddpA1 PHE 216 HZ -0.05 -0.03 -0.00 -0.04 7.32 7.19 3ddpA1 ARG 217 H -0.40 0.77 -0.13 -0.55 8.46 8.15 3ddpA1 ARG 217 HA -0.38 -0.05 0.28 -0.75 4.34 3.44 3ddpA1 ARG 217 HB2 -0.48 0.13 0.07 -0.04 1.90 1.58 3ddpA1 ARG 217 HB3 -0.41 -0.04 0.08 -0.04 1.80 1.40 3ddpA1 ARG 217 HG2 -2.51 -0.08 0.00 -0.04 1.67 -0.96 3ddpA1 ARG 217 HG3 -2.14 0.07 0.00 -0.04 1.67 -0.44 3ddpA1 ARG 217 HD2 -0.42 -0.00 -0.00 -0.04 3.22 2.75 3ddpA1 ARG 217 HD3 -0.57 -0.07 -0.03 -0.04 3.22 2.51 3ddpA1 THR 218 H 0.02 0.33 -0.89 -0.55 8.28 7.18 3ddpA1 THR 218 HA -0.02 0.10 0.91 -0.75 4.39 4.62 3ddpA1 THR 218 HB 0.26 0.13 0.17 -0.04 4.32 4.84 3ddpA1 THR 218 HG23 -0.06 -0.03 -0.10 -0.04 1.22 0.98 3ddpA1 LEU 219 H 0.15 0.62 0.24 -0.55 8.37 8.83 3ddpA1 LEU 219 HA 0.10 0.10 0.76 -0.75 4.35 4.55 3ddpA1 LEU 219 HB2 0.05 0.06 0.05 -0.04 1.64 1.76 3ddpA1 LEU 219 HB3 -0.11 -0.07 0.16 -0.04 1.64 1.58 3ddpA1 LEU 219 HG 0.15 0.02 0.02 -0.04 1.64 1.79 3ddpA1 LEU 219 HD13 0.04 0.02 0.02 -0.04 0.93 0.97 3ddpA1 LEU 219 HD23 0.07 0.00 -0.11 -0.04 0.89 0.82 3ddpA1 GLY 220 H 0.22 0.47 -0.15 -0.55 8.43 8.42 3ddpA1 GLY 220 HA2 0.24 0.19 -0.01 -0.51 4.01 3.91 3ddpA1 GLY 220 HA3 0.21 -0.03 0.48 -0.51 4.01 4.16 3ddpA1 THR 221 H 0.20 0.36 0.14 -0.55 8.28 8.43 3ddpA1 THR 221 HA -0.55 0.07 0.60 -0.75 4.39 3.77 3ddpA1 THR 221 HB -0.05 -0.09 0.14 -0.04 4.32 4.27 3ddpA1 THR 221 HG23 -0.40 0.06 -0.07 -0.04 1.22 0.77 3ddpA1 PRO 222 HA -0.04 -0.01 0.34 -0.51 4.44 4.22 3ddpA1 PRO 222 HB2 -0.11 -0.03 -0.05 -0.04 2.28 2.06 3ddpA1 PRO 222 HB3 -0.79 0.04 0.06 -0.04 2.02 1.29 3ddpA1 PRO 222 HG2 -0.20 -0.02 0.06 -0.04 2.03 1.84 3ddpA1 PRO 222 HG3 -0.30 0.02 0.05 -0.04 2.03 1.76 3ddpA1 PRO 222 HD2 -1.44 0.04 0.22 -0.04 3.68 2.46 3ddpA1 PRO 222 HD3 -0.61 0.28 0.24 -0.04 3.65 3.52 3ddpA1 ASP 223 H 0.03 0.06 0.19 -0.55 8.40 8.13 3ddpA1 ASP 223 HA -0.08 0.26 0.70 -0.75 4.63 4.76 3ddpA1 ASP 223 HB2 -0.02 -0.15 0.18 -0.04 2.71 2.69 3ddpA1 ASP 223 HB3 -0.01 0.21 0.03 -0.04 2.70 2.89 3ddpA1 GLU 224 H -0.07 0.21 0.12 -0.55 8.60 8.32 3ddpA1 GLU 224 HA -0.07 0.11 0.26 -0.75 4.29 3.83 3ddpA1 GLU 224 HB2 -0.04 0.03 0.10 -0.04 2.09 2.13 3ddpA1 GLU 224 HB3 -0.04 0.05 0.02 -0.04 1.99 1.99 3ddpA1 GLU 224 HG2 -0.16 -0.00 0.08 -0.04 2.34 2.22 3ddpA1 GLU 224 HG3 -0.09 0.10 0.04 -0.04 2.34 2.35 3ddpA1 VAL 225 H 0.02 0.02 -0.26 -0.55 8.24 7.47 3ddpA1 VAL 225 HA 0.05 0.11 0.34 -0.75 4.13 3.88 3ddpA1 VAL 225 HB 0.05 -0.05 0.06 -0.04 2.12 2.14 3ddpA1 VAL 225 HG13 0.06 0.02 -0.10 -0.04 0.97 0.90 3ddpA1 VAL 225 HG23 0.02 -0.00 0.01 -0.04 0.95 0.93 3ddpA1 VAL 226 H 0.10 -0.03 -0.16 -0.55 8.24 7.60 3ddpA1 VAL 226 HA 0.16 0.10 0.43 -0.75 4.13 4.06 3ddpA1 VAL 226 HB 0.13 -0.05 0.10 -0.04 2.12 2.26 3ddpA1 VAL 226 HG13 0.23 -0.01 -0.03 -0.04 0.97 1.12 3ddpA1 VAL 226 HG23 0.16 0.01 0.06 -0.04 0.95 1.15 3ddpA1 TRP 227 H 0.21 0.55 -0.31 -0.55 7.97 7.87 3ddpA1 TRP 227 HA 0.10 0.14 0.69 -0.75 4.62 4.80 3ddpA1 TRP 227 HB2 0.15 -0.00 -0.26 -0.04 3.23 3.08 3ddpA1 TRP 227 HB3 -0.02 -0.03 -0.04 -0.04 3.23 3.10 3ddpA1 TRP 227 HD1 0.06 0.15 -0.24 -0.04 7.22 7.15 3ddpA1 TRP 227 HE1 0.06 -0.01 -0.09 -0.04 10.20 10.12 3ddpA1 TRP 227 HE3 -0.16 -0.01 -0.09 -0.04 7.59 7.28 3ddpA1 TRP 227 HZ2 0.06 -0.04 -0.02 -0.04 7.44 7.40 3ddpA1 TRP 227 HZ3 0.05 -0.01 -0.09 -0.04 7.13 7.04 3ddpA1 TRP 227 HH2 0.04 -0.09 -0.28 -0.04 7.19 6.82 3ddpA1 PRO 228 HA -0.00 -0.07 0.59 -0.51 4.44 4.45 3ddpA1 PRO 228 HB2 0.09 -0.02 0.12 -0.04 2.28 2.43 3ddpA1 PRO 228 HB3 0.05 0.00 0.10 -0.04 2.02 2.14 3ddpA1 PRO 228 HG2 0.12 -0.02 0.07 -0.04 2.03 2.17 3ddpA1 PRO 228 HG3 0.11 0.23 0.06 -0.04 2.03 2.39 3ddpA1 PRO 228 HD2 0.33 0.01 0.15 -0.04 3.68 4.12 3ddpA1 PRO 228 HD3 0.28 0.23 -0.03 -0.04 3.65 4.09 3ddpA1 GLY 229 H -0.17 0.03 0.26 -0.55 8.43 7.99 3ddpA1 GLY 229 HA2 -0.14 0.00 0.30 -0.51 4.01 3.66 3ddpA1 GLY 229 HA3 -0.15 0.26 0.79 -0.51 4.01 4.40 3ddpA1 VAL 230 H -0.52 0.35 0.05 -0.55 8.24 7.57 3ddpA1 VAL 230 HA -0.83 0.09 0.13 -0.75 4.13 2.77 3ddpA1 VAL 230 HB -0.71 0.08 -0.14 -0.04 2.12 1.30 3ddpA1 VAL 230 HG13 -1.27 0.01 -0.09 -0.04 0.97 -0.42 3ddpA1 VAL 230 HG23 -0.39 0.11 -0.16 -0.04 0.95 0.47 3ddpA1 THR 231 H -0.49 -0.02 -0.14 -0.55 8.28 7.08 3ddpA1 THR 231 HA -1.20 0.15 0.22 -0.75 4.39 2.81 3ddpA1 THR 231 HB -0.23 0.07 0.04 -0.04 4.32 4.16 3ddpA1 THR 231 HG23 -0.46 -0.01 -0.01 -0.04 1.22 0.70 3ddpA1 SER 232 H -0.26 0.09 -0.45 -0.55 8.46 7.29 3ddpA1 SER 232 HA -0.10 0.13 0.68 -0.75 4.49 4.44 3ddpA1 SER 232 HB2 -0.11 0.09 -0.00 -0.04 3.95 3.88 3ddpA1 SER 232 HB3 -0.08 -0.02 0.10 -0.04 3.93 3.89 3ddpA1 MET 233 H -0.22 0.33 -0.27 -0.55 8.47 7.76 3ddpA1 MET 233 HA -0.07 0.02 0.40 -0.75 4.52 4.11 3ddpA1 MET 233 HB2 -0.13 0.14 0.15 -0.04 2.15 2.27 3ddpA1 MET 233 HB3 -0.04 0.15 0.06 -0.04 2.03 2.16 3ddpA1 MET 233 HG2 -0.10 -0.07 -0.03 -0.04 2.63 2.40 3ddpA1 MET 233 HG3 -0.25 0.15 -0.05 -0.04 2.56 2.37 3ddpA1 MET 233 HE3 0.11 -0.01 -0.07 -0.04 2.10 2.09 3ddpA1 PRO 234 HA -0.02 0.06 0.42 -0.51 4.44 4.40 3ddpA1 PRO 234 HB2 -0.01 0.03 0.05 -0.04 2.28 2.31 3ddpA1 PRO 234 HB3 -0.03 -0.05 0.10 -0.04 2.02 2.00 3ddpA1 PRO 234 HG2 -0.01 0.50 0.12 -0.04 2.03 2.59 3ddpA1 PRO 234 HG3 -0.03 -0.06 0.11 -0.04 2.03 2.01 3ddpA1 PRO 234 HD2 0.01 0.30 0.06 -0.04 3.68 4.01 3ddpA1 PRO 234 HD3 -0.03 -0.01 0.18 -0.04 3.65 3.75 3ddpA1 ASP 235 H 0.05 0.47 -0.10 -0.55 8.40 8.27 3ddpA1 ASP 235 HA 0.01 0.16 0.67 -0.75 4.63 4.71 3ddpA1 ASP 235 HB2 0.09 -0.01 -0.05 -0.04 2.71 2.71 3ddpA1 ASP 235 HB3 0.08 -0.07 0.14 -0.04 2.70 2.82 3ddpA1 TYR 236 H 0.10 0.28 -0.47 -0.55 8.29 7.65 3ddpA1 TYR 236 HA -0.02 0.02 0.71 -0.75 4.56 4.52 3ddpA1 TYR 236 HB2 -0.07 -0.04 0.02 -0.04 3.06 2.93 3ddpA1 TYR 236 HB3 -0.13 0.20 0.03 -0.04 2.98 3.03 3ddpA1 TYR 236 HD2 -0.04 0.02 -0.24 -0.04 7.15 6.86 3ddpA1 TYR 236 HE2 -0.06 0.01 -0.14 -0.04 6.85 6.62 3ddpA1 LYS 237 H -2.09 0.17 0.13 -0.55 8.42 6.07 3ddpA1 LYS 237 HA -0.38 0.27 0.84 -0.75 4.32 4.30 3ddpA1 LYS 237 HB2 -1.06 -0.02 0.09 -0.04 1.87 0.84 3ddpA1 LYS 237 HB3 -0.38 -0.13 0.00 -0.04 1.79 1.24 3ddpA1 LYS 237 HG2 -0.17 0.01 -0.04 -0.04 1.46 1.21 3ddpA1 LYS 237 HG3 -0.26 0.12 -0.41 -0.04 1.46 0.87 3ddpA1 LYS 237 HD2 -0.02 0.02 -0.06 -0.04 1.69 1.60 3ddpA1 LYS 237 HD3 0.04 0.00 -0.03 -0.04 1.68 1.64 3ddpA1 LYS 237 HE2 0.08 -0.03 -0.03 -0.04 2.99 2.97 3ddpA1 LYS 237 HE3 -0.02 -0.05 -0.05 -0.04 2.99 2.83 3ddpA1 PRO 238 HA -0.06 0.09 0.40 -0.51 4.44 4.37 3ddpA1 PRO 238 HB2 -0.07 0.00 -0.02 -0.04 2.28 2.15 3ddpA1 PRO 238 HB3 -0.02 0.01 0.09 -0.04 2.02 2.06 3ddpA1 PRO 238 HG2 -0.05 0.02 0.08 -0.04 2.03 2.04 3ddpA1 PRO 238 HG3 -0.00 0.09 0.07 -0.04 2.03 2.15 3ddpA1 PRO 238 HD2 -0.15 0.05 0.20 -0.04 3.68 3.74 3ddpA1 PRO 238 HD3 -0.12 0.33 0.22 -0.04 3.65 4.04 3ddpA1 SER 239 H -0.21 0.04 -0.36 -0.55 8.46 7.38 3ddpA1 SER 239 HA -0.08 0.11 0.37 -0.75 4.49 4.14 3ddpA1 SER 239 HB2 -0.03 -0.00 0.04 -0.04 3.95 3.92 3ddpA1 SER 239 HB3 -0.06 -0.03 0.02 -0.04 3.93 3.83 3ddpA1 PHE 240 H -0.26 0.37 -0.42 -0.55 8.34 7.47 3ddpA1 PHE 240 HA -0.01 -0.05 0.34 -0.75 4.62 4.15 3ddpA1 PHE 240 HB2 -0.24 0.05 0.05 -0.04 3.15 2.97 3ddpA1 PHE 240 HB3 0.01 0.09 -0.04 -0.04 3.06 3.07 3ddpA1 PHE 240 HD2 0.01 0.00 0.02 -0.04 7.28 7.28 3ddpA1 PHE 240 HE2 0.12 -0.01 0.05 -0.04 7.38 7.49 3ddpA1 PHE 240 HZ 0.05 0.21 0.12 -0.04 7.32 7.65 3ddpA1 PRO 241 HA -0.46 0.07 0.52 -0.51 4.44 4.06 3ddpA1 PRO 241 HB2 -2.94 -0.03 -0.03 -0.04 2.28 -0.76 3ddpA1 PRO 241 HB3 -1.13 0.00 0.06 -0.04 2.02 0.92 3ddpA1 PRO 241 HG2 -0.77 -0.01 0.06 -0.04 2.03 1.27 3ddpA1 PRO 241 HG3 -0.43 0.06 0.09 -0.04 2.03 1.71 3ddpA1 PRO 241 HD2 -0.79 0.04 0.19 -0.04 3.68 3.08 3ddpA1 PRO 241 HD3 -0.19 0.10 0.20 -0.04 3.65 3.72 3ddpA1 LYS 242 H -0.46 0.12 0.07 -0.55 8.42 7.60 3ddpA1 LYS 242 HA -0.15 0.19 0.82 -0.75 4.32 4.43 3ddpA1 LYS 242 HB2 -0.15 -0.06 0.18 -0.04 1.87 1.80 3ddpA1 LYS 242 HB3 -0.08 -0.01 0.05 -0.04 1.79 1.71 3ddpA1 LYS 242 HG2 -0.05 0.01 -0.08 -0.04 1.46 1.30 3ddpA1 LYS 242 HG3 -0.12 0.19 -0.26 -0.04 1.46 1.24 3ddpA1 LYS 242 HD2 -0.09 -0.04 0.01 -0.04 1.69 1.53 3ddpA1 LYS 242 HD3 -0.05 -0.07 -0.01 -0.04 1.68 1.51 3ddpA1 LYS 242 HE2 -0.04 -0.05 -0.00 -0.04 2.99 2.86 3ddpA1 LYS 242 HE3 -0.02 -0.09 -0.01 -0.04 2.99 2.83 3ddpA1 TRP 243 H 0.19 0.21 -0.01 -0.55 7.97 7.82 3ddpA1 TRP 243 HA -0.00 0.07 0.58 -0.75 4.62 4.51 3ddpA1 TRP 243 HB2 0.06 -0.04 -0.14 -0.04 3.23 3.07 3ddpA1 TRP 243 HB3 0.03 0.19 -0.10 -0.04 3.23 3.32 3ddpA1 TRP 243 HD1 -0.01 0.02 -0.02 -0.04 7.22 7.17 3ddpA1 TRP 243 HE1 -0.04 -0.02 -0.04 -0.04 10.20 10.06 3ddpA1 TRP 243 HE3 0.11 -0.01 -0.10 -0.04 7.59 7.55 3ddpA1 TRP 243 HZ2 -0.17 -0.02 -0.03 -0.04 7.44 7.18 3ddpA1 TRP 243 HZ3 -0.30 0.00 0.02 -0.04 7.13 6.80 3ddpA1 TRP 243 HH2 -1.14 -0.04 0.01 -0.04 7.19 5.98 3ddpA1 ALA 244 H 0.19 0.08 0.13 -0.55 8.40 8.25 3ddpA1 ALA 244 HA 0.11 0.05 0.46 -0.75 4.34 4.21 3ddpA1 ALA 244 HB3 0.08 0.01 0.06 -0.04 1.41 1.51 3ddpA1 ARG 245 H 0.10 0.04 0.10 -0.55 8.46 8.15 3ddpA1 ARG 245 HA 0.12 0.15 0.31 -0.75 4.34 4.17 3ddpA1 ARG 245 HB2 0.13 0.06 0.00 -0.04 1.90 2.05 3ddpA1 ARG 245 HB3 0.09 -0.14 0.06 -0.04 1.80 1.77 3ddpA1 ARG 245 HG2 0.11 0.02 -0.23 -0.04 1.67 1.53 3ddpA1 ARG 245 HG3 0.12 0.09 -0.04 -0.04 1.67 1.80 3ddpA1 ARG 245 HD2 0.13 0.19 0.07 -0.04 3.22 3.57 3ddpA1 ARG 245 HD3 0.10 -0.15 -0.01 -0.04 3.22 3.12 3ddpA1 GLN 246 H 0.04 0.47 0.09 -0.55 8.47 8.52 3ddpA1 GLN 246 HA 0.02 0.01 0.67 -0.75 4.36 4.30 3ddpA1 GLN 246 HB2 -0.06 0.26 0.19 -0.04 2.15 2.50 3ddpA1 GLN 246 HB3 -0.07 -0.03 -0.04 -0.04 2.02 1.84 3ddpA1 GLN 246 HG2 -0.01 -0.12 0.03 -0.04 2.40 2.26 3ddpA1 GLN 246 HG3 -0.00 0.10 0.01 -0.04 2.39 2.45 3ddpA1 GLN 246 HE21 -0.06 -0.00 0.01 -0.04 6.97 6.87 3ddpA1 GLN 246 HE22 -0.03 -0.09 0.01 -0.04 7.69 7.54 3ddpA1 ASP 247 H 0.01 0.11 0.13 -0.55 8.40 8.10 3ddpA1 ASP 247 HA 0.09 0.12 0.63 -0.75 4.63 4.72 3ddpA1 ASP 247 HB2 0.01 0.02 0.11 -0.04 2.71 2.81 3ddpA1 ASP 247 HB3 0.04 -0.10 0.04 -0.04 2.70 2.64 3ddpA1 PHE 248 H 0.27 0.20 0.16 -0.55 8.34 8.41 3ddpA1 PHE 248 HA -0.07 0.15 0.31 -0.75 4.62 4.26 3ddpA1 PHE 248 HB2 -0.05 -0.02 0.13 -0.04 3.15 3.16 3ddpA1 PHE 248 HB3 -0.09 0.01 -0.01 -0.04 3.06 2.93 3ddpA1 PHE 248 HD2 -0.11 -0.02 0.02 -0.04 7.28 7.14 3ddpA1 PHE 248 HE2 -0.13 0.03 -0.10 -0.04 7.38 7.14 3ddpA1 PHE 248 HZ -0.13 0.07 -0.08 -0.04 7.32 7.13 3ddpA1 SER 249 H 0.06 0.02 -0.36 -0.55 8.46 7.64 3ddpA1 SER 249 HA -0.00 0.24 0.38 -0.75 4.49 4.36 3ddpA1 SER 249 HB2 0.00 0.09 0.06 -0.04 3.95 4.06 3ddpA1 SER 249 HB3 0.02 -0.04 0.03 -0.04 3.93 3.90 3ddpA1 LYS 250 H -0.05 0.49 -0.49 -0.55 8.42 7.81 3ddpA1 LYS 250 HA -0.06 0.17 0.78 -0.75 4.32 4.46 3ddpA1 LYS 250 HB2 -0.06 0.15 0.07 -0.04 1.87 1.98 3ddpA1 LYS 250 HB3 -0.06 0.01 0.05 -0.04 1.79 1.75 3ddpA1 LYS 250 HG2 -0.02 -0.14 -0.19 -0.04 1.46 1.08 3ddpA1 LYS 250 HG3 -0.02 -0.05 0.01 -0.04 1.46 1.35 3ddpA1 LYS 250 HD2 -0.03 0.01 0.01 -0.04 1.69 1.65 3ddpA1 LYS 250 HD3 -0.03 0.10 -0.03 -0.04 1.68 1.68 3ddpA1 LYS 250 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 3ddpA1 LYS 250 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 3ddpA1 VAL 251 H -0.18 0.04 -0.19 -0.55 8.24 7.37 3ddpA1 VAL 251 HA -0.22 0.11 0.47 -0.75 4.13 3.73 3ddpA1 VAL 251 HB -0.55 -0.01 0.11 -0.04 2.12 1.64 3ddpA1 VAL 251 HG13 -0.47 0.00 -0.10 -0.04 0.97 0.36 3ddpA1 VAL 251 HG23 -0.45 0.05 -0.13 -0.04 0.95 0.38 3ddpA1 VAL 252 H -0.16 0.41 -0.16 -0.55 8.24 7.78 3ddpA1 VAL 252 HA -0.15 0.21 0.63 -0.75 4.13 4.07 3ddpA1 VAL 252 HB -0.16 -0.05 0.11 -0.04 2.12 1.98 3ddpA1 VAL 252 HG13 -0.19 -0.02 -0.03 -0.04 0.97 0.69 3ddpA1 VAL 252 HG23 -0.28 -0.00 -0.22 -0.04 0.95 0.41 3ddpA1 PRO 253 HA -0.04 0.29 0.37 -0.51 4.44 4.54 3ddpA1 PRO 253 HB2 -0.05 -0.00 0.02 -0.04 2.28 2.22 3ddpA1 PRO 253 HB3 -0.04 -0.03 0.09 -0.04 2.02 1.99 3ddpA1 PRO 253 HG2 -0.06 -0.01 0.00 -0.04 2.03 1.93 3ddpA1 PRO 253 HG3 -0.06 0.05 0.01 -0.04 2.03 1.99 3ddpA1 PRO 253 HD2 -0.09 0.11 -0.05 -0.04 3.68 3.60 3ddpA1 PRO 253 HD3 -0.11 0.19 -0.81 -0.04 3.65 2.89 3ddpA1 PRO 254 HA -0.02 0.08 0.41 -0.51 4.44 4.41 3ddpA1 PRO 254 HB2 -0.01 -0.03 0.06 -0.04 2.28 2.26 3ddpA1 PRO 254 HB3 -0.02 0.00 0.07 -0.04 2.02 2.03 3ddpA1 PRO 254 HG2 -0.04 0.02 -0.12 -0.04 2.03 1.84 3ddpA1 PRO 254 HG3 -0.04 0.12 -0.01 -0.04 2.03 2.06 3ddpA1 PRO 254 HD2 -0.08 -0.01 -0.44 -0.04 3.68 3.11 3ddpA1 PRO 254 HD3 -0.05 0.11 0.00 -0.04 3.65 3.66 3ddpA1 LEU 255 H -0.05 0.55 -0.43 -0.55 8.37 7.90 3ddpA1 LEU 255 HA 0.01 -0.03 0.55 -0.75 4.35 4.14 3ddpA1 LEU 255 HB2 -0.12 0.04 0.01 -0.04 1.64 1.54 3ddpA1 LEU 255 HB3 -0.08 0.09 0.05 -0.04 1.64 1.66 3ddpA1 LEU 255 HG -0.09 -0.12 -0.17 -0.04 1.64 1.22 3ddpA1 LEU 255 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.83 3ddpA1 LEU 255 HD23 -0.39 0.03 -0.24 -0.04 0.89 0.24 3ddpA1 ASP 256 H 0.07 0.09 0.20 -0.55 8.40 8.21 3ddpA1 ASP 256 HA 0.03 0.18 0.44 -0.75 4.63 4.53 3ddpA1 ASP 256 HB2 0.07 -0.10 0.15 -0.04 2.71 2.78 3ddpA1 ASP 256 HB3 0.06 0.15 0.16 -0.04 2.70 3.03 3ddpA1 GLU 257 H 0.04 0.19 0.16 -0.55 8.60 8.44 3ddpA1 GLU 257 HA 0.02 0.13 0.30 -0.75 4.29 3.98 3ddpA1 GLU 257 HB2 0.02 0.05 0.17 -0.04 2.09 2.29 3ddpA1 GLU 257 HB3 0.04 -0.01 0.07 -0.04 1.99 2.05 3ddpA1 GLU 257 HG2 0.02 -0.02 -0.04 -0.04 2.34 2.26 3ddpA1 GLU 257 HG3 0.02 0.03 0.06 -0.04 2.34 2.40 3ddpA1 ASP 258 H 0.10 0.08 -0.24 -0.55 8.40 7.80 3ddpA1 ASP 258 HA 0.16 0.12 0.46 -0.75 4.63 4.62 3ddpA1 ASP 258 HB2 0.24 0.03 0.03 -0.04 2.71 2.96 3ddpA1 ASP 258 HB3 0.32 -0.04 -0.10 -0.04 2.70 2.84 3ddpA1 GLY 259 H 0.12 0.11 -0.15 -0.55 8.43 7.96 3ddpA1 GLY 259 HA2 -0.92 0.05 0.44 -0.51 4.01 3.07 3ddpA1 GLY 259 HA3 -0.27 0.10 0.24 -0.51 4.01 3.57 3ddpA1 ARG 260 H -0.06 0.48 -0.31 -0.55 8.46 8.02 3ddpA1 ARG 260 HA -0.10 0.09 0.39 -0.75 4.34 3.96 3ddpA1 ARG 260 HB2 -0.03 0.04 -0.04 -0.04 1.90 1.83 3ddpA1 ARG 260 HB3 0.02 -0.09 -0.07 -0.04 1.80 1.62 3ddpA1 ARG 260 HG2 -0.03 -0.02 -0.15 -0.04 1.67 1.43 3ddpA1 ARG 260 HG3 -0.01 0.29 -0.29 -0.04 1.67 1.61 3ddpA1 ARG 260 HD2 0.07 -0.11 -0.55 -0.04 3.22 2.58 3ddpA1 ARG 260 HD3 0.01 0.29 -0.11 -0.04 3.22 3.37 3ddpA1 SER 261 H -0.05 0.37 -0.23 -0.55 8.46 7.99 3ddpA1 SER 261 HA -0.09 0.04 0.47 -0.75 4.49 4.16 3ddpA1 SER 261 HB2 0.05 0.04 0.15 -0.04 3.95 4.15 3ddpA1 SER 261 HB3 0.17 0.07 0.25 -0.04 3.93 4.39 3ddpA1 LEU 262 H -0.29 0.64 -0.01 -0.55 8.37 8.16 3ddpA1 LEU 262 HA -0.30 0.00 0.38 -0.75 4.35 3.68 3ddpA1 LEU 262 HB2 -1.30 -0.07 0.11 -0.04 1.64 0.34 3ddpA1 LEU 262 HB3 -0.52 0.07 0.15 -0.04 1.64 1.30 3ddpA1 LEU 262 HG -0.14 0.02 -0.28 -0.04 1.64 1.20 3ddpA1 LEU 262 HD13 -0.10 -0.01 0.01 -0.04 0.93 0.80 3ddpA1 LEU 262 HD23 -0.44 -0.00 -0.07 -0.04 0.89 0.34 3ddpA1 LEU 263 H -0.16 0.77 -0.15 -0.55 8.37 8.28 3ddpA1 LEU 263 HA 0.02 -0.02 0.31 -0.75 4.35 3.91 3ddpA1 LEU 263 HB2 -0.40 0.02 0.08 -0.04 1.64 1.30 3ddpA1 LEU 263 HB3 -0.15 0.03 0.13 -0.04 1.64 1.61 3ddpA1 LEU 263 HG 0.18 0.00 -0.20 -0.04 1.64 1.58 3ddpA1 LEU 263 HD13 -0.20 -0.03 0.01 -0.04 0.93 0.67 3ddpA1 LEU 263 HD23 -0.16 -0.00 -0.06 -0.04 0.89 0.62 3ddpA1 SER 264 H -0.41 0.60 -0.28 -0.55 8.46 7.82 3ddpA1 SER 264 HA -0.73 0.02 0.25 -0.75 4.49 3.28 3ddpA1 SER 264 HB2 -0.60 -0.06 0.06 -0.04 3.95 3.30 3ddpA1 SER 264 HB3 -1.30 0.01 0.13 -0.04 3.93 2.73 3ddpA1 GLN 265 H -0.13 0.49 -0.17 -0.55 8.47 8.12 3ddpA1 GLN 265 HA 0.06 0.03 0.50 -0.75 4.36 4.20 3ddpA1 GLN 265 HB2 0.01 0.11 0.14 -0.04 2.15 2.37 3ddpA1 GLN 265 HB3 0.04 -0.12 0.10 -0.04 2.02 2.00 3ddpA1 GLN 265 HG2 0.05 -0.03 0.03 -0.04 2.40 2.41 3ddpA1 GLN 265 HG3 0.01 0.19 0.06 -0.04 2.39 2.60 3ddpA1 GLN 265 HE21 0.17 -0.05 -0.06 -0.04 6.97 6.98 3ddpA1 GLN 265 HE22 0.20 0.03 -0.20 -0.04 7.69 7.68 3ddpA1 MET 266 H -0.05 0.51 -0.23 -0.55 8.47 8.15 3ddpA1 MET 266 HA 0.04 0.03 0.61 -0.75 4.52 4.44 3ddpA1 MET 266 HB2 -0.01 0.13 0.14 -0.04 2.15 2.36 3ddpA1 MET 266 HB3 -0.01 -0.05 0.01 -0.04 2.03 1.94 3ddpA1 MET 266 HG2 0.05 -0.04 -0.05 -0.04 2.63 2.54 3ddpA1 MET 266 HG3 0.01 0.12 -0.05 -0.04 2.56 2.60 3ddpA1 MET 266 HE3 0.06 0.01 -0.18 -0.04 2.10 1.95 3ddpA1 LEU 267 H -0.08 0.43 -0.23 -0.55 8.37 7.94 3ddpA1 LEU 267 HA -0.31 0.12 0.74 -0.75 4.35 4.16 3ddpA1 LEU 267 HB2 -0.07 0.06 0.06 -0.04 1.64 1.65 3ddpA1 LEU 267 HB3 -0.46 -0.04 0.14 -0.04 1.64 1.25 3ddpA1 LEU 267 HG -0.30 -0.01 -0.14 -0.04 1.64 1.15 3ddpA1 LEU 267 HD13 -0.17 -0.01 -0.11 -0.04 0.93 0.60 3ddpA1 LEU 267 HD23 -1.33 -0.02 -0.08 -0.04 0.89 -0.58 3ddpA1 HIS 268 H 0.14 0.17 -0.53 -0.55 8.41 7.65 3ddpA1 HIS 268 HA -0.01 0.05 0.54 -0.75 4.63 4.45 3ddpA1 HIS 268 HB2 -0.01 0.12 0.07 -0.04 3.26 3.41 3ddpA1 HIS 268 HB3 -0.00 -0.05 -0.12 -0.04 3.20 2.99 3ddpA1 HIS 268 HD2 -0.01 0.02 -0.03 -0.04 6.97 6.91 3ddpA1 HIS 268 HE1 0.06 0.10 0.09 -0.04 7.75 7.95 3ddpA1 TYR 269 H -0.10 0.14 0.15 -0.55 8.29 7.93 3ddpA1 TYR 269 HA -0.13 0.08 0.33 -0.75 4.56 4.09 3ddpA1 TYR 269 HB2 0.07 0.01 0.10 -0.04 3.06 3.20 3ddpA1 TYR 269 HB3 0.14 -0.05 -0.07 -0.04 2.98 2.95 3ddpA1 TYR 269 HD2 0.13 -0.07 0.02 -0.04 7.15 7.19 3ddpA1 TYR 269 HE2 0.25 0.14 -0.10 -0.04 6.85 7.10 3ddpA1 ASP 270 H 0.25 0.13 -0.09 -0.55 8.40 8.15 3ddpA1 ASP 270 HA -1.38 0.14 0.46 -0.75 4.63 3.10 3ddpA1 ASP 270 HB2 0.08 0.20 0.21 -0.04 2.71 3.16 3ddpA1 ASP 270 HB3 -0.02 -0.06 0.20 -0.04 2.70 2.78 3ddpA1 PRO 271 HA -0.08 0.13 0.33 -0.51 4.44 4.32 3ddpA1 PRO 271 HB2 0.02 0.02 0.00 -0.04 2.28 2.28 3ddpA1 PRO 271 HB3 -0.00 -0.10 0.09 -0.04 2.02 1.97 3ddpA1 PRO 271 HG2 0.12 0.03 0.10 -0.04 2.03 2.24 3ddpA1 PRO 271 HG3 -0.16 0.03 0.12 -0.04 2.03 1.97 3ddpA1 PRO 271 HD2 -0.09 0.04 0.21 -0.04 3.68 3.80 3ddpA1 PRO 271 HD3 -1.27 0.48 0.43 -0.04 3.65 3.25 3ddpA1 ASN 272 H -0.04 0.07 -0.45 -0.55 8.53 7.57 3ddpA1 ASN 272 HA -0.01 0.07 0.46 -0.75 4.76 4.53 3ddpA1 ASN 272 HB2 0.03 0.01 0.00 -0.04 2.88 2.88 3ddpA1 ASN 272 HB3 0.01 0.02 0.04 -0.04 2.79 2.83 3ddpA1 ASN 272 HD21 0.10 0.01 -0.00 -0.04 7.03 7.09 3ddpA1 ASN 272 HD22 0.09 0.04 0.00 -0.04 7.74 7.83 3ddpA1 LYS 273 H -0.12 0.39 -0.17 -0.55 8.42 7.96 3ddpA1 LYS 273 HA -0.13 0.14 0.79 -0.75 4.32 4.37 3ddpA1 LYS 273 HB2 -0.65 0.03 0.06 -0.04 1.87 1.27 3ddpA1 LYS 273 HB3 -0.53 -0.02 0.09 -0.04 1.79 1.28 3ddpA1 LYS 273 HG2 -0.06 -0.10 -0.06 -0.04 1.46 1.20 3ddpA1 LYS 273 HG3 -0.08 0.03 0.03 -0.04 1.46 1.40 3ddpA1 LYS 273 HD2 -0.05 -0.02 0.00 -0.04 1.69 1.59 3ddpA1 LYS 273 HD3 -0.08 0.08 -0.01 -0.04 1.68 1.62 3ddpA1 LYS 273 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.90 3ddpA1 LYS 273 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.90 3ddpA1 ARG 274 H -0.09 0.16 -0.23 -0.55 8.46 7.75 3ddpA1 ARG 274 HA -0.01 0.07 0.40 -0.75 4.34 4.05 3ddpA1 ARG 274 HB2 0.03 0.03 -0.03 -0.04 1.90 1.89 3ddpA1 ARG 274 HB3 0.03 -0.09 0.05 -0.04 1.80 1.75 3ddpA1 ARG 274 HG2 0.09 0.06 0.01 -0.04 1.67 1.79 3ddpA1 ARG 274 HG3 0.13 -0.04 -0.02 -0.04 1.67 1.69 3ddpA1 ARG 274 HD2 0.16 -0.12 0.09 -0.04 3.22 3.31 3ddpA1 ARG 274 HD3 0.26 0.24 0.10 -0.04 3.22 3.78 3ddpA1 ILE 275 H 0.03 0.41 0.23 -0.55 8.25 8.36 3ddpA1 ILE 275 HA 0.03 -0.01 0.40 -0.75 4.18 3.84 3ddpA1 ILE 275 HB 0.05 0.04 0.09 -0.04 1.89 2.02 3ddpA1 ILE 275 HG12 0.09 0.02 -0.02 -0.04 1.49 1.54 3ddpA1 ILE 275 HG13 0.06 -0.03 0.05 -0.04 1.21 1.25 3ddpA1 ILE 275 HG23 0.06 0.02 -0.22 -0.04 0.93 0.75 3ddpA1 ILE 275 HD13 0.14 0.00 -0.09 -0.04 0.88 0.89 3ddpA1 SER 276 H 0.04 0.06 0.18 -0.55 8.46 8.20 3ddpA1 SER 276 HA 0.06 0.18 0.70 -0.75 4.49 4.68 3ddpA1 SER 276 HB2 0.06 -0.04 0.15 -0.04 3.95 4.07 3ddpA1 SER 276 HB3 0.03 0.17 0.12 -0.04 3.93 4.21 3ddpA1 ALA 277 H 0.14 0.16 0.12 -0.55 8.40 8.27 3ddpA1 ALA 277 HA 0.08 0.13 0.35 -0.75 4.34 4.14 3ddpA1 ALA 277 HB3 0.08 0.05 0.09 -0.04 1.41 1.59 3ddpA1 LYS 278 H 0.08 0.04 -0.10 -0.55 8.42 7.88 3ddpA1 LYS 278 HA 0.03 0.12 0.31 -0.75 4.32 4.02 3ddpA1 LYS 278 HB2 0.06 -0.03 0.11 -0.04 1.87 1.97 3ddpA1 LYS 278 HB3 0.05 -0.02 0.03 -0.04 1.79 1.80 3ddpA1 LYS 278 HG2 0.03 0.03 -0.07 -0.04 1.46 1.42 3ddpA1 LYS 278 HG3 0.03 0.03 0.02 -0.04 1.46 1.50 3ddpA1 LYS 278 HD2 0.03 -0.04 0.01 -0.04 1.69 1.65 3ddpA1 LYS 278 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 3ddpA1 LYS 278 HE2 0.01 0.02 -0.01 -0.04 2.99 2.96 3ddpA1 LYS 278 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 3ddpA1 ALA 279 H 0.06 0.02 -0.26 -0.55 8.40 7.67 3ddpA1 ALA 279 HA 0.07 0.12 0.41 -0.75 4.34 4.19 3ddpA1 ALA 279 HB3 0.06 0.01 0.04 -0.04 1.41 1.47 3ddpA1 ALA 280 H 0.10 0.52 -0.14 -0.55 8.40 8.35 3ddpA1 ALA 280 HA 0.22 -0.03 0.35 -0.75 4.34 4.12 3ddpA1 ALA 280 HB3 0.14 0.02 0.01 -0.04 1.41 1.54 3ddpA1 LEU 281 H 0.10 0.39 -0.54 -0.55 8.37 7.77 3ddpA1 LEU 281 HA 0.09 0.01 0.31 -0.75 4.35 4.02 3ddpA1 LEU 281 HB2 0.04 0.14 0.04 -0.04 1.64 1.83 3ddpA1 LEU 281 HB3 -0.02 -0.04 0.04 -0.04 1.64 1.57 3ddpA1 LEU 281 HG -0.07 0.27 0.00 -0.04 1.64 1.80 3ddpA1 LEU 281 HD13 -0.10 -0.01 -0.04 -0.04 0.93 0.74 3ddpA1 LEU 281 HD23 -0.57 -0.04 -0.07 -0.04 0.89 0.16 3ddpA1 ALA 282 H 0.20 0.59 -0.35 -0.55 8.40 8.29 3ddpA1 ALA 282 HA 0.20 0.13 0.54 -0.75 4.34 4.45 3ddpA1 ALA 282 HB3 0.10 -0.00 0.07 -0.04 1.41 1.54 3ddpA1 HIS 283 H 0.45 0.43 -0.37 -0.55 8.41 8.37 3ddpA1 HIS 283 HA 0.11 0.08 0.37 -0.75 4.63 4.43 3ddpA1 HIS 283 HB2 0.17 0.10 0.14 -0.04 3.26 3.63 3ddpA1 HIS 283 HB3 0.17 -0.02 0.09 -0.04 3.20 3.39 3ddpA1 HIS 283 HD2 0.04 0.04 -0.02 -0.04 6.97 6.99 3ddpA1 HIS 283 HE1 0.01 -0.00 0.12 -0.04 7.75 7.83 3ddpA1 PRO 284 HA 0.04 0.12 0.41 -0.51 4.44 4.50 3ddpA1 PRO 284 HB2 0.04 -0.05 0.00 -0.04 2.28 2.23 3ddpA1 PRO 284 HB3 -0.01 0.04 0.11 -0.04 2.02 2.13 3ddpA1 PRO 284 HG2 -0.18 0.02 0.09 -0.04 2.03 1.91 3ddpA1 PRO 284 HG3 -0.09 0.09 0.12 -0.04 2.03 2.10 3ddpA1 PRO 284 HD2 -1.14 0.05 0.21 -0.04 3.68 2.76 3ddpA1 PRO 284 HD3 -0.25 0.23 0.23 -0.04 3.65 3.82 3ddpA1 PHE 285 H 0.72 0.10 -0.54 -0.55 8.34 8.07 3ddpA1 PHE 285 HA -0.08 -0.05 0.24 -0.75 4.62 3.97 3ddpA1 PHE 285 HB2 -0.21 -0.01 -0.18 -0.04 3.15 2.72 3ddpA1 PHE 285 HB3 -0.66 0.11 -0.06 -0.04 3.06 2.41 3ddpA1 PHE 285 HD2 -0.81 -0.06 -0.13 -0.04 7.28 6.24 3ddpA1 PHE 285 HE2 -0.18 -0.01 -0.03 -0.04 7.38 7.12 3ddpA1 PHE 285 HZ 0.07 0.04 -0.04 -0.04 7.32 7.34 3ddpA1 PHE 286 H 0.04 0.62 -0.43 -0.55 8.34 8.02 3ddpA1 PHE 286 HA -0.36 0.09 0.67 -0.75 4.62 4.27 3ddpA1 PHE 286 HB2 -0.07 0.23 0.00 -0.04 3.15 3.27 3ddpA1 PHE 286 HB3 -0.64 -0.04 0.15 -0.04 3.06 2.48 3ddpA1 PHE 286 HD2 -0.03 0.07 -0.03 -0.04 7.28 7.25 3ddpA1 PHE 286 HE2 0.17 0.09 -0.04 -0.04 7.38 7.55 3ddpA1 PHE 286 HZ 0.10 -0.03 -0.20 -0.04 7.32 7.14 3ddpA1 GLN 287 H -0.03 0.61 -0.21 -0.55 8.47 8.29 3ddpA1 GLN 287 HA -0.01 0.06 0.30 -0.75 4.36 3.95 3ddpA1 GLN 287 HB2 -0.02 -0.03 0.08 -0.04 2.15 2.14 3ddpA1 GLN 287 HB3 -0.00 -0.03 0.15 -0.04 2.02 2.10 3ddpA1 GLN 287 HG2 -0.05 0.21 0.10 -0.04 2.40 2.61 3ddpA1 GLN 287 HG3 -0.05 -0.04 -0.07 -0.04 2.39 2.19 3ddpA1 GLN 287 HE21 0.00 -0.09 -0.00 -0.04 6.97 6.84 3ddpA1 GLN 287 HE22 0.01 0.19 -0.02 -0.04 7.69 7.82 3ddpA1 ASP 288 H -0.13 0.06 -0.56 -0.55 8.40 7.22 3ddpA1 ASP 288 HA -0.08 0.25 0.87 -0.75 4.63 4.92 3ddpA1 ASP 288 HB2 -0.08 -0.01 0.11 -0.04 2.71 2.69 3ddpA1 ASP 288 HB3 -0.07 -0.03 -0.12 -0.04 2.70 2.45 3ddpA1 VAL 289 H -0.17 0.54 -0.16 -0.55 8.24 7.91 3ddpA1 VAL 289 HA -0.15 -0.06 0.35 -0.75 4.13 3.51 3ddpA1 VAL 289 HB -0.20 -0.08 0.12 -0.04 2.12 1.92 3ddpA1 VAL 289 HG13 -0.75 0.11 0.05 -0.04 0.97 0.33 3ddpA1 VAL 289 HG23 -0.22 -0.00 -0.05 -0.04 0.95 0.63 3ddpA1 THR 290 H -0.09 0.08 0.16 -0.55 8.28 7.89 3ddpA1 THR 290 HA -0.06 0.21 0.63 -0.75 4.39 4.42 3ddpA1 THR 290 HB -0.04 -0.12 0.16 -0.04 4.32 4.27 3ddpA1 THR 290 HG23 -0.06 0.06 -0.14 -0.04 1.22 1.03 3ddpA1 LYS 291 H -0.03 0.13 -0.00 -0.55 8.42 7.96 3ddpA1 LYS 291 HA -0.02 0.21 0.82 -0.75 4.32 4.58 3ddpA1 LYS 291 HB2 0.01 -0.03 -0.12 -0.04 1.87 1.69 3ddpA1 LYS 291 HB3 -0.01 -0.05 0.19 -0.04 1.79 1.88 3ddpA1 LYS 291 HG2 0.00 0.09 0.02 -0.04 1.46 1.54 3ddpA1 LYS 291 HG3 0.02 0.09 0.08 -0.04 1.46 1.61 3ddpA1 LYS 291 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.63 3ddpA1 LYS 291 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.58 3ddpA1 LYS 291 HE2 0.00 -0.08 -0.03 -0.04 2.99 2.85 3ddpA1 LYS 291 HE3 0.01 0.13 0.00 -0.04 2.99 3.09 3ddpA1 PRO 292 HA -0.05 0.06 0.52 -0.51 4.44 4.46 3ddpA1 PRO 292 HB2 -0.13 0.05 -0.19 -0.04 2.28 1.97 3ddpA1 PRO 292 HB3 -0.09 0.02 0.03 -0.04 2.02 1.94 3ddpA1 PRO 292 HG2 -0.12 -0.09 -0.40 -0.04 2.03 1.38 3ddpA1 PRO 292 HG3 -0.08 0.01 -0.11 -0.04 2.03 1.81 3ddpA1 PRO 292 HD2 -0.11 0.15 -0.01 -0.04 3.68 3.67 3ddpA1 PRO 292 HD3 -0.07 0.07 -0.42 -0.04 3.65 3.19 3ddpA1 VAL 293 H -0.04 0.08 0.12 -0.55 8.24 7.84 3ddpA1 VAL 293 HA -0.02 0.20 0.67 -0.75 4.13 4.23 3ddpA1 VAL 293 HB -0.01 -0.11 0.12 -0.04 2.12 2.08 3ddpA1 VAL 293 HG13 0.01 0.09 -0.06 -0.04 0.97 0.97 3ddpA1 VAL 293 HG23 -0.01 -0.01 -0.04 -0.04 0.95 0.85 3ddpA1 PRO 294 HA 0.14 0.00 0.41 -0.51 4.44 4.48 3ddpA1 PRO 294 HB2 -0.04 -0.02 -0.05 -0.04 2.28 2.12 3ddpA1 PRO 294 HB3 -0.17 0.01 0.04 -0.04 2.02 1.86 3ddpA1 PRO 294 HG2 -0.01 0.02 0.09 -0.04 2.03 2.09 3ddpA1 PRO 294 HG3 -0.02 0.11 0.07 -0.04 2.03 2.15 3ddpA1 PRO 294 HD2 -0.00 0.15 0.11 -0.04 3.68 3.90 3ddpA1 PRO 294 HD3 0.00 0.15 0.12 -0.04 3.65 3.88 3ddpA1 HIS 295 H 0.93 0.10 0.12 -0.55 8.41 9.01 3ddpA1 HIS 295 HA 0.06 0.22 0.57 -0.75 4.63 4.73 3ddpA1 HIS 295 HB2 0.05 -0.02 0.18 -0.04 3.26 3.43 3ddpA1 HIS 295 HB3 0.05 0.08 0.01 -0.04 3.20 3.30 3ddpA1 HIS 295 HD2 0.03 -0.02 0.03 -0.04 6.97 6.96 3ddpA1 HIS 295 HE1 0.16 -0.00 0.04 -0.04 7.75 7.90 3ddpA1 LEU 296 H 0.27 0.17 -0.24 -0.55 8.37 8.02 3ddpA1 LEU 296 HA 0.02 0.20 0.80 -0.75 4.35 4.61 3ddpA1 LEU 296 HB2 0.21 -0.05 -0.08 -0.04 1.64 1.68 3ddpA1 LEU 296 HB3 0.06 -0.01 -0.08 -0.04 1.64 1.57 3ddpA1 LEU 296 HG -0.27 0.14 -0.20 -0.04 1.64 1.27 3ddpA1 LEU 296 HD13 -0.41 -0.00 -0.26 -0.04 0.93 0.22 3ddpA1 LEU 296 HD23 -0.09 -0.00 0.04 -0.04 0.89 0.80 3ddpA1 ARG 297 H 0.04 0.21 0.01 -0.55 8.46 8.17 3ddpA1 ARG 297 HA 0.07 0.22 0.53 -0.75 4.34 4.41 3ddpA1 ARG 297 HB2 0.04 0.02 0.06 -0.04 1.90 1.97 3ddpA1 ARG 297 HB3 0.05 0.03 0.03 -0.04 1.80 1.86 3ddpA1 ARG 297 HG2 0.04 -0.05 -0.13 -0.04 1.67 1.49 3ddpA1 ARG 297 HG3 0.03 0.02 -0.03 -0.04 1.67 1.65 3ddpA1 ARG 297 HD2 0.03 -0.01 -0.06 -0.04 3.22 3.14 3ddpA1 ARG 297 HD3 0.04 0.06 -0.20 -0.04 3.22 3.07