============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 3 1.000 55.370 11.454 -4.979 -99.200 -91.000 PHE 7 1.000 43.845 19.542 -5.121 -99.200 -91.000 TRP 21 1.040 44.119 32.978 -3.271 -99.200 -91.000 TRP6 21 1.020 43.397 31.627 -5.070 -99.200 -91.000 PHE 38 1.000 38.270 26.350 3.658 -99.200 -91.000 TRP 40 1.040 40.933 23.497 -3.281 -99.200 -91.000 TRP6 40 1.020 41.612 25.138 -4.850 -99.200 -91.000 HIS 47 0.900 47.871 39.270 -7.796 -99.200 -91.000 PHE 55 1.000 55.259 30.183 -1.095 -99.200 -91.000 PHE 88 1.000 54.197 25.292 -1.970 -99.200 -91.000 TYR 89 0.840 54.787 16.634 -2.832 -99.200 -91.000 PHE 91 1.000 54.336 23.466 -8.339 -99.200 -91.000 PHE 95 1.000 47.691 37.486 -15.922 -99.200 -91.000 TYR 111 0.840 63.017 15.116 -11.030 -99.200 -91.000 HIS 123 0.900 64.234 17.278 -3.409 -99.200 -91.000 PHE 127 1.000 65.080 17.281 3.937 -99.200 -91.000 TYR 133 0.840 61.141 13.153 -5.458 -99.200 -91.000 PHE 134 1.000 65.733 11.233 -8.849 -99.200 -91.000 PHE 169 1.000 41.344 29.405 -9.934 -99.200 -91.000 HIS 181 0.900 33.042 44.268 -19.044 -99.200 -91.000 HIS 187 0.900 29.309 43.640 -18.466 -99.200 -91.000 HIS 196 0.900 34.260 29.592 -24.602 -99.200 -91.000 PHE 198 1.000 33.548 27.514 -14.550 -99.200 -91.000 HIS 204 0.900 39.524 19.802 -24.951 -99.200 -91.000 TYR 221 0.840 31.255 31.859 -10.498 -99.200 -91.000 TRP 224 1.040 26.721 28.634 -13.690 -99.200 -91.000 TRP6 224 1.020 27.848 30.528 -14.560 -99.200 -91.000 PHE 228 1.000 40.201 23.560 -10.173 -99.200 -91.000 PHE 238 1.000 42.418 38.862 11.129 -99.200 -91.000 PHE 249 1.000 30.089 43.178 21.077 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dxfB1 ASP 4 HA -0.05 -0.08 0.15 -0.75 4.63 3.90 1dxfB1 ASP 4 HB2 -0.01 0.23 -0.01 -0.04 2.71 2.87 1dxfB1 ASP 4 HB3 -0.06 -0.22 0.15 -0.04 2.70 2.53 1dxfB1 VAL 5 H -0.17 0.00 0.11 -0.55 8.24 7.63 1dxfB1 VAL 5 HA -0.30 0.09 0.45 -0.75 4.13 3.62 1dxfB1 VAL 5 HB -0.65 -0.13 0.17 -0.04 2.12 1.48 1dxfB1 VAL 5 HG13 -1.37 0.02 -0.09 -0.04 0.97 -0.51 1dxfB1 VAL 5 HG23 -0.19 0.01 0.08 -0.04 0.95 0.81 1dxfB1 PHE 6 H -0.17 0.01 0.00 -0.55 8.34 7.63 1dxfB1 PHE 6 HA -0.09 0.07 0.60 -0.75 4.62 4.44 1dxfB1 PHE 6 HB2 -0.02 -0.03 0.02 -0.04 3.15 3.07 1dxfB1 PHE 6 HB3 -0.04 -0.00 -0.02 -0.04 3.06 2.96 1dxfB1 PHE 6 HD2 -0.07 0.08 -0.17 -0.04 7.28 7.08 1dxfB1 PHE 6 HE2 -0.04 0.03 -0.06 -0.04 7.38 7.27 1dxfB1 PHE 6 HZ 0.21 0.00 -0.07 -0.04 7.32 7.42 1dxfB1 PRO 7 HA 0.10 0.03 0.35 -0.51 4.44 4.41 1dxfB1 PRO 7 HB2 0.02 0.02 -0.14 -0.04 2.28 2.13 1dxfB1 PRO 7 HB3 0.01 0.04 0.04 -0.04 2.02 2.06 1dxfB1 PRO 7 HG2 0.02 0.01 0.03 -0.04 2.03 2.06 1dxfB1 PRO 7 HG3 0.03 0.00 -0.00 -0.04 2.03 2.02 1dxfB1 PRO 7 HD2 0.03 0.08 0.17 -0.04 3.68 3.93 1dxfB1 PRO 7 HD3 0.05 0.15 0.41 -0.04 3.65 4.22 1dxfB1 ASN 8 H 0.04 0.16 0.14 -0.55 8.53 8.33 1dxfB1 ASN 8 HA 0.06 0.26 0.71 -0.75 4.76 5.04 1dxfB1 ASN 8 HB2 0.09 0.22 0.25 -0.04 2.88 3.39 1dxfB1 ASN 8 HB3 0.03 -0.06 0.25 -0.04 2.79 2.97 1dxfB1 ASN 8 HD21 0.23 -0.09 -0.01 -0.04 7.03 7.12 1dxfB1 ASN 8 HD22 0.18 0.63 0.18 -0.04 7.74 8.69 1dxfB1 LYS 9 H 0.06 0.43 0.23 -0.55 8.42 8.58 1dxfB1 LYS 9 HA 0.03 0.05 0.38 -0.75 4.32 4.03 1dxfB1 LYS 9 HB2 0.07 0.05 0.12 -0.04 1.87 2.08 1dxfB1 LYS 9 HB3 0.05 -0.02 0.05 -0.04 1.79 1.84 1dxfB1 LYS 9 HG2 0.03 -0.05 -0.02 -0.04 1.46 1.37 1dxfB1 LYS 9 HG3 0.03 0.22 0.10 -0.04 1.46 1.77 1dxfB1 LYS 9 HD2 0.03 0.05 0.03 -0.04 1.69 1.76 1dxfB1 LYS 9 HD3 0.03 -0.07 0.02 -0.04 1.68 1.62 1dxfB1 LYS 9 HE2 0.02 0.16 0.00 -0.04 2.99 3.12 1dxfB1 LYS 9 HE3 0.02 -0.05 0.00 -0.04 2.99 2.92 1dxfB1 PHE 10 H 0.20 0.17 -0.09 -0.55 8.34 8.08 1dxfB1 PHE 10 HA -0.03 0.10 0.43 -0.75 4.62 4.38 1dxfB1 PHE 10 HB2 0.03 0.09 0.11 -0.04 3.15 3.34 1dxfB1 PHE 10 HB3 -0.00 -0.01 0.03 -0.04 3.06 3.04 1dxfB1 PHE 10 HD2 -0.05 0.02 -0.08 -0.04 7.28 7.14 1dxfB1 PHE 10 HE2 -0.37 -0.04 -0.20 -0.04 7.38 6.73 1dxfB1 PHE 10 HZ -1.05 -0.06 -0.21 -0.04 7.32 5.95 1dxfB1 LYS 11 H 0.04 0.12 -0.33 -0.55 8.42 7.69 1dxfB1 LYS 11 HA -0.31 0.03 0.37 -0.75 4.32 3.66 1dxfB1 LYS 11 HB2 -0.01 -0.04 0.02 -0.04 1.87 1.80 1dxfB1 LYS 11 HB3 -0.04 0.20 0.10 -0.04 1.79 2.02 1dxfB1 LYS 11 HG2 -0.10 0.01 -0.11 -0.04 1.46 1.23 1dxfB1 LYS 11 HG3 -0.10 -0.05 -0.05 -0.04 1.46 1.22 1dxfB1 LYS 11 HD2 -0.02 -0.06 -0.39 -0.04 1.69 1.18 1dxfB1 LYS 11 HD3 -0.04 -0.00 0.01 -0.04 1.68 1.61 1dxfB1 LYS 11 HE2 -0.07 0.31 -0.15 -0.04 2.99 3.04 1dxfB1 LYS 11 HE3 -0.07 -0.05 -0.03 -0.04 2.99 2.80 1dxfB1 ALA 12 H -0.05 0.30 -0.28 -0.55 8.40 7.82 1dxfB1 ALA 12 HA -0.08 0.06 0.45 -0.75 4.34 4.02 1dxfB1 ALA 12 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 1dxfB1 ALA 13 H -0.07 0.62 -0.02 -0.55 8.40 8.38 1dxfB1 ALA 13 HA -0.04 -0.01 0.35 -0.75 4.34 3.89 1dxfB1 ALA 13 HB3 -0.02 0.02 0.06 -0.04 1.41 1.42 1dxfB1 LEU 14 H -0.35 0.46 -0.25 -0.55 8.37 7.69 1dxfB1 LEU 14 HA -0.25 0.02 0.37 -0.75 4.35 3.74 1dxfB1 LEU 14 HB2 -0.44 0.12 0.13 -0.04 1.64 1.41 1dxfB1 LEU 14 HB3 -0.43 0.09 0.01 -0.04 1.64 1.27 1dxfB1 LEU 14 HG -1.11 0.14 0.03 -0.04 1.64 0.66 1dxfB1 LEU 14 HD13 -1.08 -0.03 -0.15 -0.04 0.93 -0.38 1dxfB1 LEU 14 HD23 -0.72 -0.02 -0.09 -0.04 0.89 0.02 1dxfB1 ALA 15 H -0.18 0.40 -0.14 -0.55 8.40 7.94 1dxfB1 ALA 15 HA -0.10 0.10 0.48 -0.75 4.34 4.07 1dxfB1 ALA 15 HB3 -0.08 0.02 0.17 -0.04 1.41 1.47 1dxfB1 ALA 16 H -0.08 0.38 -0.38 -0.55 8.40 7.77 1dxfB1 ALA 16 HA -0.03 0.04 0.54 -0.75 4.34 4.13 1dxfB1 ALA 16 HB3 -0.03 -0.02 0.12 -0.04 1.41 1.43 1dxfB1 LYS 17 H -0.07 0.60 -0.66 -0.55 8.42 7.74 1dxfB1 LYS 17 HA -0.04 0.07 0.35 -0.75 4.32 3.95 1dxfB1 LYS 17 HB2 -0.01 0.05 -0.22 -0.04 1.87 1.65 1dxfB1 LYS 17 HB3 -0.00 -0.11 0.23 -0.04 1.79 1.87 1dxfB1 LYS 17 HG2 -0.01 -0.09 -0.04 -0.04 1.46 1.28 1dxfB1 LYS 17 HG3 -0.02 -0.06 0.03 -0.04 1.46 1.37 1dxfB1 LYS 17 HD2 -0.04 0.23 -0.07 -0.04 1.69 1.77 1dxfB1 LYS 17 HD3 -0.02 -0.09 -0.12 -0.04 1.68 1.41 1dxfB1 LYS 17 HE2 -0.01 -0.18 -0.13 -0.04 2.99 2.63 1dxfB1 LYS 17 HE3 -0.02 -0.06 -0.28 -0.04 2.99 2.59 1dxfB1 GLN 18 H -0.03 0.40 -0.30 -0.55 8.47 7.99 1dxfB1 GLN 18 HA 0.02 0.07 0.70 -0.75 4.36 4.41 1dxfB1 GLN 18 HB2 0.03 -0.06 0.04 -0.04 2.15 2.12 1dxfB1 GLN 18 HB3 0.01 0.03 0.01 -0.04 2.02 2.03 1dxfB1 GLN 18 HG2 -0.02 0.25 0.05 -0.04 2.40 2.64 1dxfB1 GLN 18 HG3 0.02 -0.02 -0.25 -0.04 2.39 2.10 1dxfB1 GLN 18 HE21 0.04 -0.03 -0.02 -0.04 6.97 6.92 1dxfB1 GLN 18 HE22 0.06 0.02 -0.08 -0.04 7.69 7.65 1dxfB1 VAL 19 H 0.05 0.06 0.14 -0.55 8.24 7.95 1dxfB1 VAL 19 HA 0.10 0.14 0.45 -0.75 4.13 4.06 1dxfB1 VAL 19 HB 0.08 -0.08 0.14 -0.04 2.12 2.22 1dxfB1 VAL 19 HG13 0.13 -0.01 -0.14 -0.04 0.97 0.91 1dxfB1 VAL 19 HG23 0.06 0.02 0.10 -0.04 0.95 1.10 1dxfB1 GLN 20 H 0.19 0.71 0.23 -0.55 8.47 9.05 1dxfB1 GLN 20 HA 0.26 0.11 0.86 -0.75 4.36 4.84 1dxfB1 GLN 20 HB2 0.08 -0.07 0.05 -0.04 2.15 2.17 1dxfB1 GLN 20 HB3 0.19 -0.09 -0.10 -0.04 2.02 1.98 1dxfB1 GLN 20 HG2 0.03 0.31 -0.37 -0.04 2.40 2.33 1dxfB1 GLN 20 HG3 -0.10 -0.03 -0.14 -0.04 2.39 2.08 1dxfB1 GLN 20 HE21 0.15 -0.05 -0.01 -0.04 6.97 7.02 1dxfB1 GLN 20 HE22 0.13 0.36 -0.26 -0.04 7.69 7.88 1dxfB1 ILE 21 H 0.37 0.20 0.14 -0.55 8.25 8.40 1dxfB1 ILE 21 HA 0.47 0.28 1.04 -0.75 4.18 5.22 1dxfB1 ILE 21 HB 0.20 -0.01 0.19 -0.04 1.89 2.23 1dxfB1 ILE 21 HG12 0.19 0.03 -0.14 -0.04 1.49 1.52 1dxfB1 ILE 21 HG13 0.12 0.01 -0.03 -0.04 1.21 1.27 1dxfB1 ILE 21 HG23 0.26 -0.01 -0.07 -0.04 0.93 1.07 1dxfB1 ILE 21 HD13 0.19 0.03 -0.10 -0.04 0.88 0.96 1dxfB1 GLY 22 H 0.34 0.60 0.28 -0.55 8.43 9.10 1dxfB1 GLY 22 HA2 -0.32 0.19 1.07 -0.51 4.01 4.45 1dxfB1 GLY 22 HA3 -1.94 0.04 0.25 -0.51 4.01 1.84 1dxfB1 CYS 23 H -0.81 0.56 0.37 -0.55 8.50 8.07 1dxfB1 CYS 23 HA -0.41 0.12 0.79 -0.75 4.58 4.33 1dxfB1 CYS 23 HB2 -2.34 0.06 -0.19 -0.04 2.97 0.46 1dxfB1 CYS 23 HB3 -0.95 0.02 -0.02 -0.04 2.97 1.99 1dxfB1 TRP 24 H 0.04 0.64 0.49 -0.55 7.97 8.59 1dxfB1 TRP 24 HA -0.23 0.15 0.75 -0.75 4.62 4.54 1dxfB1 TRP 24 HB2 -0.14 0.18 0.17 -0.04 3.23 3.39 1dxfB1 TRP 24 HB3 -0.10 -0.22 0.05 -0.04 3.23 2.93 1dxfB1 TRP 24 HD1 -0.03 -0.06 -0.07 -0.04 7.22 7.02 1dxfB1 TRP 24 HE1 0.01 -0.04 -0.03 -0.04 10.20 10.10 1dxfB1 TRP 24 HE3 -0.18 -0.02 -0.13 -0.04 7.59 7.22 1dxfB1 TRP 24 HZ2 -0.05 -0.01 -0.10 -0.04 7.44 7.24 1dxfB1 TRP 24 HZ3 0.11 0.06 -0.17 -0.04 7.13 7.09 1dxfB1 TRP 24 HH2 -0.43 0.05 -0.17 -0.04 7.19 6.59 1dxfB1 SER 25 H -0.30 0.58 0.36 -0.55 8.46 8.55 1dxfB1 SER 25 HA -0.01 -0.09 0.98 -0.75 4.49 4.62 1dxfB1 SER 25 HB2 -0.12 0.11 -0.21 -0.04 3.95 3.68 1dxfB1 SER 25 HB3 -0.10 0.10 0.05 -0.04 3.93 3.93 1dxfB1 ALA 26 H 0.04 -0.06 0.22 -0.55 8.40 8.06 1dxfB1 ALA 26 HA 0.06 0.29 0.94 -0.75 4.34 4.88 1dxfB1 ALA 26 HB3 0.12 0.02 0.01 -0.04 1.41 1.52 1dxfB1 LEU 27 H -0.00 -0.10 0.14 -0.55 8.37 7.85 1dxfB1 LEU 27 HA -0.03 0.15 0.35 -0.75 4.35 4.07 1dxfB1 LEU 27 HB2 -0.06 -0.03 0.04 -0.04 1.64 1.55 1dxfB1 LEU 27 HB3 -0.10 0.09 0.04 -0.04 1.64 1.63 1dxfB1 LEU 27 HG -0.03 -0.26 -0.01 -0.04 1.64 1.30 1dxfB1 LEU 27 HD13 -0.19 0.04 -0.07 -0.04 0.93 0.68 1dxfB1 LEU 27 HD23 -0.05 0.04 -0.04 -0.04 0.89 0.80 1dxfB1 SER 28 H -0.03 -0.09 -0.66 -0.55 8.46 7.14 1dxfB1 SER 28 HA -0.06 -0.02 0.12 -0.75 4.49 3.77 1dxfB1 SER 28 HB2 -0.05 0.12 -0.07 -0.04 3.95 3.91 1dxfB1 SER 28 HB3 -0.10 0.04 0.00 -0.04 3.93 3.84 1dxfB1 ASN 29 H -0.04 0.07 -0.18 -0.55 8.53 7.84 1dxfB1 ASN 29 HA -0.04 0.22 0.48 -0.75 4.76 4.66 1dxfB1 ASN 29 HB2 -0.04 0.01 0.13 -0.04 2.88 2.93 1dxfB1 ASN 29 HB3 -0.05 0.29 -0.22 -0.04 2.79 2.77 1dxfB1 ASN 29 HD21 -0.10 -0.09 -0.06 -0.04 7.03 6.74 1dxfB1 ASN 29 HD22 -0.07 0.44 -0.22 -0.04 7.74 7.85 1dxfB1 PRO 30 HA -0.02 0.13 0.34 -0.51 4.44 4.39 1dxfB1 PRO 30 HB2 -0.02 0.12 -0.05 -0.04 2.28 2.29 1dxfB1 PRO 30 HB3 -0.01 0.09 -0.15 -0.04 2.02 1.91 1dxfB1 PRO 30 HG2 -0.02 -0.10 0.10 -0.04 2.03 1.97 1dxfB1 PRO 30 HG3 -0.02 0.11 0.07 -0.04 2.03 2.15 1dxfB1 PRO 30 HD2 -0.03 0.11 0.24 -0.04 3.68 3.96 1dxfB1 PRO 30 HD3 -0.03 0.22 0.14 -0.04 3.65 3.94 1dxfB1 ILE 31 H -0.03 0.12 -0.14 -0.55 8.25 7.65 1dxfB1 ILE 31 HA -0.02 0.16 0.35 -0.75 4.18 3.91 1dxfB1 ILE 31 HB -0.04 -0.08 0.07 -0.04 1.89 1.79 1dxfB1 ILE 31 HG12 -0.03 -0.05 0.08 -0.04 1.49 1.45 1dxfB1 ILE 31 HG13 -0.03 0.04 0.03 -0.04 1.21 1.21 1dxfB1 ILE 31 HG23 -0.03 0.02 -0.09 -0.04 0.93 0.80 1dxfB1 ILE 31 HD13 -0.02 0.02 -0.01 -0.04 0.88 0.84 1dxfB1 SER 32 H -0.06 0.11 -0.13 -0.55 8.46 7.84 1dxfB1 SER 32 HA -0.05 0.13 0.47 -0.75 4.49 4.29 1dxfB1 SER 32 HB2 -0.12 -0.01 0.03 -0.04 3.95 3.81 1dxfB1 SER 32 HB3 -0.13 0.04 0.06 -0.04 3.93 3.85 1dxfB1 THR 33 H -0.04 0.38 -0.21 -0.55 8.28 7.87 1dxfB1 THR 33 HA -0.02 -0.07 0.38 -0.75 4.39 3.92 1dxfB1 THR 33 HB -0.02 0.15 0.01 -0.04 4.32 4.43 1dxfB1 THR 33 HG23 -0.01 0.02 -0.15 -0.04 1.22 1.04 1dxfB1 GLU 34 H -0.02 0.44 -0.33 -0.55 8.60 8.15 1dxfB1 GLU 34 HA -0.00 0.25 0.43 -0.75 4.29 4.21 1dxfB1 GLU 34 HB2 -0.01 0.06 0.15 -0.04 2.09 2.25 1dxfB1 GLU 34 HB3 -0.01 0.05 0.17 -0.04 1.99 2.16 1dxfB1 GLU 34 HG2 -0.00 -0.09 -0.18 -0.04 2.34 2.04 1dxfB1 GLU 34 HG3 -0.00 0.18 0.09 -0.04 2.34 2.56 1dxfB1 VAL 35 H -0.01 0.26 -0.16 -0.55 8.24 7.79 1dxfB1 VAL 35 HA 0.01 0.08 0.39 -0.75 4.13 3.85 1dxfB1 VAL 35 HB -0.00 0.09 0.15 -0.04 2.12 2.32 1dxfB1 VAL 35 HG13 0.02 -0.02 -0.04 -0.04 0.97 0.89 1dxfB1 VAL 35 HG23 -0.00 0.05 0.07 -0.04 0.95 1.02 1dxfB1 LEU 36 H 0.00 0.40 -0.25 -0.55 8.37 7.98 1dxfB1 LEU 36 HA 0.06 -0.02 0.41 -0.75 4.35 4.05 1dxfB1 LEU 36 HB2 -0.01 -0.06 0.06 -0.04 1.64 1.59 1dxfB1 LEU 36 HB3 -0.01 0.23 0.12 -0.04 1.64 1.94 1dxfB1 LEU 36 HG -0.01 0.06 -0.24 -0.04 1.64 1.40 1dxfB1 LEU 36 HD13 -0.02 -0.03 -0.00 -0.04 0.93 0.84 1dxfB1 LEU 36 HD23 -0.09 -0.03 -0.10 -0.04 0.89 0.63 1dxfB1 GLY 37 H 0.02 0.56 -0.29 -0.55 8.43 8.17 1dxfB1 GLY 37 HA2 0.05 -0.08 0.32 -0.51 4.01 3.79 1dxfB1 GLY 37 HA3 0.02 0.18 0.30 -0.51 4.01 4.00 1dxfB1 LEU 38 H 0.04 0.29 -0.77 -0.55 8.37 7.38 1dxfB1 LEU 38 HA 0.02 0.11 0.60 -0.75 4.35 4.33 1dxfB1 LEU 38 HB2 0.03 0.15 0.08 -0.04 1.64 1.85 1dxfB1 LEU 38 HB3 0.02 -0.07 0.04 -0.04 1.64 1.59 1dxfB1 LEU 38 HG 0.02 0.23 0.04 -0.04 1.64 1.89 1dxfB1 LEU 38 HD13 0.01 -0.04 0.00 -0.04 0.93 0.87 1dxfB1 LEU 38 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 1dxfB1 ALA 39 H 0.08 0.40 -0.11 -0.55 8.40 8.23 1dxfB1 ALA 39 HA -0.00 0.01 0.33 -0.75 4.34 3.92 1dxfB1 ALA 39 HB3 0.16 -0.03 0.08 -0.04 1.41 1.58 1dxfB1 GLY 40 H 0.05 0.10 -0.24 -0.55 8.43 7.80 1dxfB1 GLY 40 HA2 -0.01 0.05 0.20 -0.51 4.01 3.74 1dxfB1 GLY 40 HA3 -0.09 0.21 0.91 -0.51 4.01 4.52 1dxfB1 PHE 41 H 0.12 -0.05 -0.04 -0.55 8.34 7.82 1dxfB1 PHE 41 HA 0.05 0.12 0.45 -0.75 4.62 4.48 1dxfB1 PHE 41 HB2 -0.05 -0.05 -0.04 -0.04 3.15 2.96 1dxfB1 PHE 41 HB3 -0.09 0.07 0.24 -0.04 3.06 3.24 1dxfB1 PHE 41 HD2 -0.03 0.06 -0.24 -0.04 7.28 7.03 1dxfB1 PHE 41 HE2 -0.00 -0.00 -0.13 -0.04 7.38 7.20 1dxfB1 PHE 41 HZ 0.00 -0.03 -0.13 -0.04 7.32 7.12 1dxfB1 ASP 42 H 0.35 0.58 0.34 -0.55 8.40 9.12 1dxfB1 ASP 42 HA 0.19 0.21 0.53 -0.75 4.63 4.81 1dxfB1 ASP 42 HB2 0.55 -0.13 0.03 -0.04 2.71 3.12 1dxfB1 ASP 42 HB3 0.30 0.04 0.12 -0.04 2.70 3.12 1dxfB1 TRP 43 H 0.27 0.20 -0.16 -0.55 7.97 7.73 1dxfB1 TRP 43 HA -0.22 0.19 0.57 -0.75 4.62 4.41 1dxfB1 TRP 43 HB2 -0.47 0.08 -0.11 -0.04 3.23 2.68 1dxfB1 TRP 43 HB3 -0.74 0.14 -0.24 -0.04 3.23 2.35 1dxfB1 TRP 43 HD1 0.18 -0.08 -0.58 -0.04 7.22 6.69 1dxfB1 TRP 43 HE1 0.28 0.22 -0.50 -0.04 10.20 10.16 1dxfB1 TRP 43 HE3 -0.11 0.08 -0.36 -0.04 7.59 7.16 1dxfB1 TRP 43 HZ2 0.37 -0.04 -0.71 -0.04 7.44 7.03 1dxfB1 TRP 43 HZ3 -0.02 -0.03 -0.29 -0.04 7.13 6.74 1dxfB1 TRP 43 HH2 0.57 -0.03 -0.27 -0.04 7.19 7.41 1dxfB1 LEU 44 H -0.06 0.65 0.08 -0.55 8.37 8.49 1dxfB1 LEU 44 HA -0.43 0.20 0.95 -0.75 4.35 4.32 1dxfB1 LEU 44 HB2 -0.10 0.06 -0.08 -0.04 1.64 1.48 1dxfB1 LEU 44 HB3 -0.18 -0.07 -0.14 -0.04 1.64 1.21 1dxfB1 LEU 44 HG -0.04 -0.04 -0.50 -0.04 1.64 1.03 1dxfB1 LEU 44 HD13 -0.01 0.03 -0.23 -0.04 0.93 0.69 1dxfB1 LEU 44 HD23 -0.25 -0.02 -0.08 -0.04 0.89 0.50 1dxfB1 VAL 45 H -0.57 0.49 0.25 -0.55 8.24 7.86 1dxfB1 VAL 45 HA -0.39 0.42 0.91 -0.75 4.13 4.32 1dxfB1 VAL 45 HB -1.69 -0.20 0.18 -0.04 2.12 0.36 1dxfB1 VAL 45 HG13 -1.14 -0.02 -0.34 -0.04 0.97 -0.56 1dxfB1 VAL 45 HG23 -0.84 0.03 -0.24 -0.04 0.95 -0.14 1dxfB1 LEU 46 H -0.23 0.79 0.26 -0.55 8.37 8.65 1dxfB1 LEU 46 HA -0.05 0.01 0.63 -0.75 4.35 4.19 1dxfB1 LEU 46 HB2 -0.01 0.03 0.12 -0.04 1.64 1.73 1dxfB1 LEU 46 HB3 0.45 -0.03 -0.05 -0.04 1.64 1.97 1dxfB1 LEU 46 HG 0.05 0.07 -0.12 -0.04 1.64 1.61 1dxfB1 LEU 46 HD13 0.33 0.03 -0.17 -0.04 0.93 1.08 1dxfB1 LEU 46 HD23 0.04 -0.02 -0.17 -0.04 0.89 0.70 1dxfB1 ASP 47 H -0.12 0.49 0.31 -0.55 8.40 8.53 1dxfB1 ASP 47 HA -0.06 -0.01 0.59 -0.75 4.63 4.40 1dxfB1 ASP 47 HB2 -0.03 0.01 0.13 -0.04 2.71 2.78 1dxfB1 ASP 47 HB3 0.15 0.06 0.24 -0.04 2.70 3.11 1dxfB1 GLY 48 H 0.07 0.55 0.37 -0.55 8.43 8.86 1dxfB1 GLY 48 HA2 0.12 0.16 0.79 -0.51 4.01 4.58 1dxfB1 GLY 48 HA3 0.27 0.02 0.34 -0.51 4.01 4.13 1dxfB1 GLU 49 H 0.11 -0.16 -0.12 -0.55 8.60 7.88 1dxfB1 GLU 49 HA -0.02 0.26 1.04 -0.75 4.29 4.83 1dxfB1 GLU 49 HB2 0.07 0.26 -0.14 -0.04 2.09 2.24 1dxfB1 GLU 49 HB3 0.17 -0.17 0.03 -0.04 1.99 1.98 1dxfB1 GLU 49 HG2 -0.51 -0.04 -0.24 -0.04 2.34 1.51 1dxfB1 GLU 49 HG3 -0.04 0.21 0.13 -0.04 2.34 2.60 1dxfB1 HIS 50 H 0.21 -0.05 0.03 -0.55 8.41 8.06 1dxfB1 HIS 50 HA 0.07 0.34 0.99 -0.75 4.63 5.28 1dxfB1 HIS 50 HB2 0.13 -0.08 0.04 -0.04 3.26 3.31 1dxfB1 HIS 50 HB3 0.07 -0.00 0.16 -0.04 3.20 3.39 1dxfB1 HIS 50 HD2 0.06 0.02 0.02 -0.04 6.97 7.02 1dxfB1 HIS 50 HE1 0.14 -0.02 -0.06 -0.04 7.75 7.77 1dxfB1 ALA 51 H 0.09 0.18 -0.13 -0.55 8.40 8.00 1dxfB1 ALA 51 HA 0.07 0.21 0.84 -0.75 4.34 4.71 1dxfB1 ALA 51 HB3 0.08 0.10 0.15 -0.04 1.41 1.71 1dxfB1 PRO 52 HA -0.03 0.14 0.46 -0.51 4.44 4.50 1dxfB1 PRO 52 HB2 -0.03 0.02 0.20 -0.04 2.28 2.43 1dxfB1 PRO 52 HB3 -0.01 0.01 0.09 -0.04 2.02 2.06 1dxfB1 PRO 52 HG2 -0.03 0.07 0.00 -0.04 2.03 2.04 1dxfB1 PRO 52 HG3 -0.01 0.02 0.06 -0.04 2.03 2.06 1dxfB1 PRO 52 HD2 0.02 0.16 0.22 -0.04 3.68 4.04 1dxfB1 PRO 52 HD3 0.02 0.11 0.11 -0.04 3.65 3.85 1dxfB1 ASN 53 H -0.08 0.64 -0.25 -0.55 8.53 8.30 1dxfB1 ASN 53 HA -0.30 0.12 0.81 -0.75 4.76 4.64 1dxfB1 ASN 53 HB2 -0.15 0.32 0.03 -0.04 2.88 3.04 1dxfB1 ASN 53 HB3 -1.08 -0.05 -0.18 -0.04 2.79 1.45 1dxfB1 ASN 53 HD21 -0.02 -0.24 -0.18 -0.04 7.03 6.55 1dxfB1 ASN 53 HD22 0.00 0.34 -0.03 -0.04 7.74 8.01 1dxfB1 ASP 54 H -0.64 0.21 0.22 -0.55 8.40 7.64 1dxfB1 ASP 54 HA -0.11 0.18 0.44 -0.75 4.63 4.39 1dxfB1 ASP 54 HB2 -0.01 -0.08 0.19 -0.04 2.71 2.77 1dxfB1 ASP 54 HB3 -0.07 0.26 -0.02 -0.04 2.70 2.83 1dxfB1 ILE 55 H 0.13 0.24 0.16 -0.55 8.25 8.22 1dxfB1 ILE 55 HA 0.38 0.08 0.38 -0.75 4.18 4.28 1dxfB1 ILE 55 HB 0.09 -0.01 0.12 -0.04 1.89 2.05 1dxfB1 ILE 55 HG12 0.24 0.04 0.04 -0.04 1.49 1.77 1dxfB1 ILE 55 HG13 0.17 -0.04 0.12 -0.04 1.21 1.42 1dxfB1 ILE 55 HG23 0.09 0.03 -0.06 -0.04 0.93 0.96 1dxfB1 ILE 55 HD13 0.09 0.02 -0.01 -0.04 0.88 0.95 1dxfB1 SER 56 H -0.01 0.07 -0.27 -0.55 8.46 7.71 1dxfB1 SER 56 HA 0.02 0.15 0.53 -0.75 4.49 4.43 1dxfB1 SER 56 HB2 -0.03 -0.03 0.04 -0.04 3.95 3.89 1dxfB1 SER 56 HB3 -0.02 0.06 0.03 -0.04 3.93 3.96 1dxfB1 THR 57 H -0.15 0.34 -0.11 -0.55 8.28 7.81 1dxfB1 THR 57 HA -0.06 0.21 0.83 -0.75 4.39 4.62 1dxfB1 THR 57 HB -0.14 0.00 -0.03 -0.04 4.32 4.12 1dxfB1 THR 57 HG23 -0.12 0.04 0.01 -0.04 1.22 1.12 1dxfB1 PHE 58 H -0.03 0.38 -0.03 -0.55 8.34 8.11 1dxfB1 PHE 58 HA 0.05 0.01 0.33 -0.75 4.62 4.26 1dxfB1 PHE 58 HB2 0.09 0.01 0.05 -0.04 3.15 3.26 1dxfB1 PHE 58 HB3 0.14 0.08 -0.12 -0.04 3.06 3.11 1dxfB1 PHE 58 HD2 0.15 -0.03 -0.28 -0.04 7.28 7.08 1dxfB1 PHE 58 HE2 -0.03 -0.02 -0.24 -0.04 7.38 7.05 1dxfB1 PHE 58 HZ -0.09 0.01 -0.28 -0.04 7.32 6.92 1dxfB1 ILE 59 H 0.11 0.33 -0.06 -0.55 8.25 8.09 1dxfB1 ILE 59 HA -0.05 0.10 0.36 -0.75 4.18 3.85 1dxfB1 ILE 59 HB 0.03 0.03 0.08 -0.04 1.89 1.99 1dxfB1 ILE 59 HG12 -0.01 0.10 0.10 -0.04 1.49 1.63 1dxfB1 ILE 59 HG13 0.06 0.03 0.15 -0.04 1.21 1.41 1dxfB1 ILE 59 HG23 0.01 0.01 -0.09 -0.04 0.93 0.82 1dxfB1 ILE 59 HD13 0.04 -0.02 0.05 -0.04 0.88 0.91 1dxfB1 PRO 60 HA -0.01 0.09 0.45 -0.51 4.44 4.47 1dxfB1 PRO 60 HB2 -0.01 -0.00 0.04 -0.04 2.28 2.27 1dxfB1 PRO 60 HB3 -0.01 -0.03 0.09 -0.04 2.02 2.02 1dxfB1 PRO 60 HG2 -0.01 0.12 0.12 -0.04 2.03 2.22 1dxfB1 PRO 60 HG3 -0.00 -0.00 0.05 -0.04 2.03 2.03 1dxfB1 PRO 60 HD2 0.01 -0.01 -0.59 -0.04 3.68 3.05 1dxfB1 PRO 60 HD3 0.02 0.05 -0.02 -0.04 3.65 3.65 1dxfB1 GLN 61 H 0.02 0.33 -0.30 -0.55 8.47 7.98 1dxfB1 GLN 61 HA -0.00 -0.02 0.38 -0.75 4.36 3.96 1dxfB1 GLN 61 HB2 0.11 0.11 0.03 -0.04 2.15 2.36 1dxfB1 GLN 61 HB3 0.04 -0.09 -0.13 -0.04 2.02 1.81 1dxfB1 GLN 61 HG2 -0.00 -0.10 -0.43 -0.04 2.40 1.83 1dxfB1 GLN 61 HG3 0.00 0.28 -0.09 -0.04 2.39 2.53 1dxfB1 GLN 61 HE21 -0.03 -0.13 -0.22 -0.04 6.97 6.55 1dxfB1 GLN 61 HE22 -0.00 0.26 -0.44 -0.04 7.69 7.47 1dxfB1 LEU 62 H -0.03 0.61 -0.18 -0.55 8.37 8.23 1dxfB1 LEU 62 HA -0.11 -0.02 0.27 -0.75 4.35 3.74 1dxfB1 LEU 62 HB2 -0.16 0.10 0.14 -0.04 1.64 1.68 1dxfB1 LEU 62 HB3 -0.21 0.02 0.09 -0.04 1.64 1.49 1dxfB1 LEU 62 HG -0.44 -0.04 -0.13 -0.04 1.64 1.00 1dxfB1 LEU 62 HD13 -0.88 -0.02 -0.25 -0.04 0.93 -0.27 1dxfB1 LEU 62 HD23 -0.63 -0.00 -0.10 -0.04 0.89 0.11 1dxfB1 ALA 64 HA -0.01 -0.10 0.32 -0.75 4.34 3.79 1dxfB1 ALA 64 HB3 -0.01 -0.04 0.06 -0.04 1.41 1.38 1dxfB1 LEU 65 H -0.02 0.43 -1.65 -0.55 8.37 6.58 1dxfB1 LEU 65 HA -0.00 0.06 0.72 -0.75 4.35 4.37 1dxfB1 LEU 65 HB2 -0.03 0.14 0.08 -0.04 1.64 1.78 1dxfB1 LEU 65 HB3 -0.01 -0.03 0.10 -0.04 1.64 1.65 1dxfB1 LEU 65 HG -0.01 0.16 -0.16 -0.04 1.64 1.58 1dxfB1 LEU 65 HD13 -0.01 -0.06 -0.14 -0.04 0.93 0.67 1dxfB1 LEU 65 HD23 -0.00 -0.02 -0.05 -0.04 0.89 0.78 1dxfB1 LYS 66 H -0.01 0.17 0.09 -0.55 8.42 8.12 1dxfB1 LYS 66 HA -0.01 0.04 0.48 -0.75 4.32 4.08 1dxfB1 LYS 66 HB2 -0.01 -0.04 0.05 -0.04 1.87 1.84 1dxfB1 LYS 66 HB3 -0.01 -0.04 0.02 -0.04 1.79 1.72 1dxfB1 LYS 66 HG2 -0.02 0.01 0.04 -0.04 1.46 1.44 1dxfB1 LYS 66 HG3 -0.02 0.22 -0.02 -0.04 1.46 1.59 1dxfB1 LYS 66 HD2 -0.01 -0.00 -0.08 -0.04 1.69 1.56 1dxfB1 LYS 66 HD3 -0.01 -0.04 -0.06 -0.04 1.68 1.53 1dxfB1 LYS 66 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1dxfB1 LYS 66 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 1dxfB1 GLY 67 H 0.00 0.19 0.19 -0.55 8.43 8.26 1dxfB1 GLY 67 HA2 0.00 -0.05 0.35 -0.51 4.01 3.80 1dxfB1 GLY 67 HA3 0.00 0.11 0.72 -0.51 4.01 4.33 1dxfB1 SER 68 H 0.01 0.56 -0.35 -0.55 8.46 8.13 1dxfB1 SER 68 HA 0.02 0.02 0.51 -0.75 4.49 4.28 1dxfB1 SER 68 HB2 0.01 -0.01 0.10 -0.04 3.95 4.02 1dxfB1 SER 68 HB3 0.01 0.21 0.20 -0.04 3.93 4.31 1dxfB1 ALA 69 H 0.03 0.14 0.20 -0.55 8.40 8.22 1dxfB1 ALA 69 HA 0.03 0.11 0.49 -0.75 4.34 4.22 1dxfB1 ALA 69 HB3 0.04 -0.01 0.08 -0.04 1.41 1.47 1dxfB1 SER 70 H 0.04 -0.04 -0.25 -0.55 8.46 7.67 1dxfB1 SER 70 HA 0.08 0.16 0.23 -0.75 4.49 4.20 1dxfB1 SER 70 HB2 0.03 -0.01 -0.09 -0.04 3.95 3.84 1dxfB1 SER 70 HB3 0.04 -0.18 -0.36 -0.04 3.93 3.40 1dxfB1 ALA 71 H -0.01 0.55 0.06 -0.55 8.40 8.46 1dxfB1 ALA 71 HA -0.02 0.21 0.65 -0.75 4.34 4.41 1dxfB1 ALA 71 HB3 -0.33 -0.02 0.15 -0.04 1.41 1.17 1dxfB1 PRO 72 HA -0.02 0.04 0.57 -0.51 4.44 4.52 1dxfB1 PRO 72 HB2 0.03 -0.04 0.07 -0.04 2.28 2.31 1dxfB1 PRO 72 HB3 0.02 -0.03 0.01 -0.04 2.02 1.99 1dxfB1 PRO 72 HG2 -0.02 0.08 0.08 -0.04 2.03 2.13 1dxfB1 PRO 72 HG3 -0.01 0.09 0.01 -0.04 2.03 2.07 1dxfB1 PRO 72 HD2 0.05 0.03 0.26 -0.04 3.68 3.98 1dxfB1 PRO 72 HD3 0.01 0.42 0.37 -0.04 3.65 4.40 1dxfB1 VAL 73 H -0.07 0.68 0.40 -0.55 8.24 8.70 1dxfB1 VAL 73 HA -0.11 0.29 0.93 -0.75 4.13 4.49 1dxfB1 VAL 73 HB -0.01 -0.14 -0.15 -0.04 2.12 1.78 1dxfB1 VAL 73 HG13 -0.03 -0.02 -0.50 -0.04 0.97 0.38 1dxfB1 VAL 73 HG23 0.04 0.05 -0.34 -0.04 0.95 0.66 1dxfB1 VAL 74 H -0.65 0.69 0.27 -0.55 8.24 8.00 1dxfB1 VAL 74 HA -0.69 0.22 1.01 -0.75 4.13 3.92 1dxfB1 VAL 74 HB -3.60 0.02 -0.02 -0.04 2.12 -1.52 1dxfB1 VAL 74 HG13 -1.30 0.04 0.02 -0.04 0.97 -0.31 1dxfB1 VAL 74 HG23 -1.09 -0.01 -0.21 -0.04 0.95 -0.40 1dxfB1 ARG 75 H -0.31 0.47 0.15 -0.55 8.46 8.22 1dxfB1 ARG 75 HA -0.12 0.29 0.90 -0.75 4.34 4.66 1dxfB1 ARG 75 HB2 -0.23 -0.01 -0.05 -0.04 1.90 1.57 1dxfB1 ARG 75 HB3 0.01 -0.29 0.19 -0.04 1.80 1.67 1dxfB1 ARG 75 HG2 -0.00 0.18 -0.06 -0.04 1.67 1.74 1dxfB1 ARG 75 HG3 0.12 -0.07 -0.12 -0.04 1.67 1.56 1dxfB1 ARG 75 HD2 0.11 0.26 -0.19 -0.04 3.22 3.36 1dxfB1 ARG 75 HD3 0.15 -0.03 -0.16 -0.04 3.22 3.15 1dxfB1 VAL 76 H -0.03 0.35 0.10 -0.55 8.24 8.12 1dxfB1 VAL 76 HA -0.01 0.07 0.37 -0.75 4.13 3.80 1dxfB1 VAL 76 HB 0.05 0.00 0.05 -0.04 2.12 2.18 1dxfB1 VAL 76 HG13 0.10 0.02 -0.05 -0.04 0.97 1.00 1dxfB1 VAL 76 HG23 0.06 0.02 -0.18 -0.04 0.95 0.81 1dxfB1 PRO 77 HA 0.03 0.00 0.42 -0.51 4.44 4.39 1dxfB1 PRO 77 HB2 0.02 -0.03 0.07 -0.04 2.28 2.30 1dxfB1 PRO 77 HB3 0.03 0.31 0.27 -0.04 2.02 2.60 1dxfB1 PRO 77 HG2 0.04 -0.03 0.12 -0.04 2.03 2.12 1dxfB1 PRO 77 HG3 0.05 0.01 0.13 -0.04 2.03 2.18 1dxfB1 PRO 77 HD2 0.05 0.04 0.22 -0.04 3.68 3.95 1dxfB1 PRO 77 HD3 0.08 0.18 0.21 -0.04 3.65 4.08 1dxfB1 THR 78 H 0.05 0.20 -0.17 -0.55 8.28 7.82 1dxfB1 THR 78 HA 0.10 0.13 0.43 -0.75 4.39 4.29 1dxfB1 THR 78 HB 0.04 0.11 -0.32 -0.04 4.32 4.12 1dxfB1 THR 78 HG23 0.03 -0.02 -0.29 -0.04 1.22 0.89 1dxfB1 ASN 79 H 0.08 0.22 0.04 -0.55 8.53 8.33 1dxfB1 ASN 79 HA 0.03 0.07 0.50 -0.75 4.76 4.61 1dxfB1 ASN 79 HB2 0.07 0.09 0.02 -0.04 2.88 3.01 1dxfB1 ASN 79 HB3 0.06 -0.01 0.18 -0.04 2.79 2.97 1dxfB1 ASN 79 HD21 0.02 0.24 -0.03 -0.04 7.03 7.22 1dxfB1 ASN 79 HD22 0.04 -0.06 -0.04 -0.04 7.74 7.64 1dxfB1 GLU 80 H 0.01 0.37 0.24 -0.55 8.60 8.68 1dxfB1 GLU 80 HA 0.00 0.17 0.56 -0.75 4.29 4.27 1dxfB1 GLU 80 HB2 0.01 -0.00 0.05 -0.04 2.09 2.10 1dxfB1 GLU 80 HB3 0.01 0.10 -0.27 -0.04 1.99 1.79 1dxfB1 GLU 80 HG2 0.02 0.06 -0.12 -0.04 2.34 2.26 1dxfB1 GLU 80 HG3 0.02 0.04 0.07 -0.04 2.34 2.43 1dxfB1 PRO 81 HA -0.04 0.14 0.40 -0.51 4.44 4.43 1dxfB1 PRO 81 HB2 -0.01 -0.03 0.09 -0.04 2.28 2.29 1dxfB1 PRO 81 HB3 -0.02 0.14 0.05 -0.04 2.02 2.15 1dxfB1 PRO 81 HG2 -0.01 0.07 0.07 -0.04 2.03 2.12 1dxfB1 PRO 81 HG3 -0.02 0.12 0.06 -0.04 2.03 2.14 1dxfB1 PRO 81 HD2 -0.00 0.07 0.16 -0.04 3.68 3.87 1dxfB1 PRO 81 HD3 -0.01 0.18 0.19 -0.04 3.65 3.97 1dxfB1 VAL 82 H 0.00 0.13 -0.08 -0.55 8.24 7.74 1dxfB1 VAL 82 HA 0.01 0.11 0.41 -0.75 4.13 3.91 1dxfB1 VAL 82 HB 0.01 -0.04 0.09 -0.04 2.12 2.14 1dxfB1 VAL 82 HG13 0.02 0.01 -0.10 -0.04 0.97 0.87 1dxfB1 VAL 82 HG23 0.01 0.02 0.06 -0.04 0.95 0.99 1dxfB1 ILE 83 H 0.02 0.16 -0.06 -0.55 8.25 7.82 1dxfB1 ILE 83 HA 0.04 0.04 0.46 -0.75 4.18 3.98 1dxfB1 ILE 83 HB 0.04 -0.02 0.13 -0.04 1.89 2.00 1dxfB1 ILE 83 HG12 0.06 0.03 0.07 -0.04 1.49 1.61 1dxfB1 ILE 83 HG13 0.06 0.01 -0.05 -0.04 1.21 1.19 1dxfB1 ILE 83 HG23 0.04 0.05 0.04 -0.04 0.93 1.02 1dxfB1 ILE 83 HD13 0.08 -0.01 0.10 -0.04 0.88 1.01 1dxfB1 ILE 84 H 0.00 0.30 -0.21 -0.55 8.25 7.80 1dxfB1 ILE 84 HA 0.10 0.00 0.39 -0.75 4.18 3.92 1dxfB1 ILE 84 HB -0.09 0.13 0.10 -0.04 1.89 1.99 1dxfB1 ILE 84 HG12 -0.03 -0.03 -0.04 -0.04 1.49 1.35 1dxfB1 ILE 84 HG13 -0.00 -0.05 0.07 -0.04 1.21 1.19 1dxfB1 ILE 84 HG23 -0.42 0.04 -0.23 -0.04 0.93 0.28 1dxfB1 ILE 84 HD13 -0.07 -0.02 -0.18 -0.04 0.88 0.56 1dxfB1 LYS 85 H -0.01 0.54 -0.05 -0.55 8.42 8.34 1dxfB1 LYS 85 HA -0.04 0.12 0.43 -0.75 4.32 4.08 1dxfB1 LYS 85 HB2 -0.01 0.03 0.15 -0.04 1.87 2.00 1dxfB1 LYS 85 HB3 0.01 0.14 0.27 -0.04 1.79 2.16 1dxfB1 LYS 85 HG2 0.02 -0.02 -0.26 -0.04 1.46 1.16 1dxfB1 LYS 85 HG3 0.02 0.02 0.05 -0.04 1.46 1.51 1dxfB1 LYS 85 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.65 1dxfB1 LYS 85 HD3 0.02 -0.01 0.06 -0.04 1.68 1.71 1dxfB1 LYS 85 HE2 0.02 0.00 0.07 -0.04 2.99 3.03 1dxfB1 LYS 85 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 1dxfB1 ARG 86 H 0.03 0.46 -0.09 -0.55 8.46 8.31 1dxfB1 ARG 86 HA 0.03 0.03 0.46 -0.75 4.34 4.10 1dxfB1 ARG 86 HB2 0.06 0.07 0.17 -0.04 1.90 2.16 1dxfB1 ARG 86 HB3 0.06 -0.07 0.05 -0.04 1.80 1.80 1dxfB1 ARG 86 HG2 0.04 -0.02 0.04 -0.04 1.67 1.68 1dxfB1 ARG 86 HG3 0.03 0.18 0.11 -0.04 1.67 1.95 1dxfB1 ARG 86 HD2 0.04 -0.02 -0.01 -0.04 3.22 3.18 1dxfB1 ARG 86 HD3 0.04 -0.04 -0.01 -0.04 3.22 3.17 1dxfB1 LEU 87 H 0.09 0.59 -0.10 -0.55 8.37 8.40 1dxfB1 LEU 87 HA 0.13 -0.05 0.46 -0.75 4.35 4.13 1dxfB1 LEU 87 HB2 0.25 0.13 0.14 -0.04 1.64 2.11 1dxfB1 LEU 87 HB3 -0.00 -0.03 -0.01 -0.04 1.64 1.56 1dxfB1 LEU 87 HG 0.08 0.02 0.07 -0.04 1.64 1.77 1dxfB1 LEU 87 HD13 -0.04 -0.02 -0.12 -0.04 0.93 0.71 1dxfB1 LEU 87 HD23 -0.15 -0.03 -0.04 -0.04 0.89 0.63 1dxfB1 LEU 88 H 0.13 0.53 -0.27 -0.55 8.37 8.22 1dxfB1 LEU 88 HA 0.28 0.21 0.49 -0.75 4.35 4.57 1dxfB1 LEU 88 HB2 0.00 0.17 0.22 -0.04 1.64 1.99 1dxfB1 LEU 88 HB3 0.01 -0.05 -0.03 -0.04 1.64 1.54 1dxfB1 LEU 88 HG -0.09 -0.01 0.01 -0.04 1.64 1.51 1dxfB1 LEU 88 HD13 -0.18 -0.04 0.01 -0.04 0.93 0.68 1dxfB1 LEU 88 HD23 0.06 0.03 0.02 -0.04 0.89 0.96 1dxfB1 ASP 89 H -0.04 0.38 -0.11 -0.55 8.40 8.08 1dxfB1 ASP 89 HA -0.31 0.05 0.46 -0.75 4.63 4.07 1dxfB1 ASP 89 HB2 -0.08 0.11 0.12 -0.04 2.71 2.82 1dxfB1 ASP 89 HB3 -0.18 -0.13 0.04 -0.04 2.70 2.39 1dxfB1 ILE 90 H -0.03 0.35 -0.25 -0.55 8.25 7.76 1dxfB1 ILE 90 HA -0.06 0.01 0.66 -0.75 4.18 4.04 1dxfB1 ILE 90 HB -0.05 -0.02 0.16 -0.04 1.89 1.93 1dxfB1 ILE 90 HG12 0.06 0.08 0.14 -0.04 1.49 1.73 1dxfB1 ILE 90 HG13 -0.12 0.11 -0.12 -0.04 1.21 1.04 1dxfB1 ILE 90 HG23 0.04 0.03 0.05 -0.04 0.93 1.01 1dxfB1 ILE 90 HD13 0.14 -0.05 -0.04 -0.04 0.88 0.90 1dxfB1 GLY 91 H -0.21 0.31 -0.41 -0.55 8.43 7.58 1dxfB1 GLY 91 HA2 -0.37 0.05 0.02 -0.51 4.01 3.20 1dxfB1 GLY 91 HA3 -0.34 0.18 0.79 -0.51 4.01 4.14 1dxfB1 PHE 92 H -0.23 0.26 0.13 -0.55 8.34 7.94 1dxfB1 PHE 92 HA -0.35 0.09 0.70 -0.75 4.62 4.31 1dxfB1 PHE 92 HB2 -0.46 0.17 0.04 -0.04 3.15 2.86 1dxfB1 PHE 92 HB3 -0.92 -0.01 -0.08 -0.04 3.06 2.01 1dxfB1 PHE 92 HD2 -0.39 0.09 -0.06 -0.04 7.28 6.88 1dxfB1 PHE 92 HE2 -0.66 -0.07 -0.19 -0.04 7.38 6.43 1dxfB1 PHE 92 HZ -0.49 -0.07 -0.13 -0.04 7.32 6.59 1dxfB1 TYR 93 H 0.08 0.18 0.27 -0.55 8.29 8.27 1dxfB1 TYR 93 HA 0.27 0.22 0.91 -0.75 4.56 5.21 1dxfB1 TYR 93 HB2 0.12 -0.02 0.14 -0.04 3.06 3.26 1dxfB1 TYR 93 HB3 0.21 0.12 0.25 -0.04 2.98 3.51 1dxfB1 TYR 93 HD2 0.18 0.00 0.05 -0.04 7.15 7.33 1dxfB1 TYR 93 HE2 0.10 -0.03 0.00 -0.04 6.85 6.88 1dxfB1 ASN 94 H 0.02 0.10 0.17 -0.55 8.53 8.27 1dxfB1 ASN 94 HA 0.23 0.23 1.04 -0.75 4.76 5.51 1dxfB1 ASN 94 HB2 0.04 0.12 0.19 -0.04 2.88 3.19 1dxfB1 ASN 94 HB3 0.20 -0.02 -0.04 -0.04 2.79 2.89 1dxfB1 ASN 94 HD21 0.18 -0.05 -0.05 -0.04 7.03 7.06 1dxfB1 ASN 94 HD22 0.02 0.29 -0.14 -0.04 7.74 7.86 1dxfB1 PHE 95 H 0.29 0.82 0.28 -0.55 8.34 9.18 1dxfB1 PHE 95 HA -0.14 0.22 1.11 -0.75 4.62 5.05 1dxfB1 PHE 95 HB2 -0.05 0.06 0.02 -0.04 3.15 3.13 1dxfB1 PHE 95 HB3 -0.09 -0.08 -0.09 -0.04 3.06 2.77 1dxfB1 PHE 95 HD2 -0.07 -0.01 -0.26 -0.04 7.28 6.90 1dxfB1 PHE 95 HE2 -0.05 0.04 -0.19 -0.04 7.38 7.14 1dxfB1 PHE 95 HZ -0.03 0.04 -0.22 -0.04 7.32 7.06 1dxfB1 LEU 96 H -0.04 0.62 0.30 -0.55 8.37 8.70 1dxfB1 LEU 96 HA 0.03 0.32 0.85 -0.75 4.35 4.80 1dxfB1 LEU 96 HB2 -0.12 0.01 -0.21 -0.04 1.64 1.28 1dxfB1 LEU 96 HB3 -0.06 -0.13 -0.04 -0.04 1.64 1.37 1dxfB1 LEU 96 HG -0.04 0.06 -0.23 -0.04 1.64 1.40 1dxfB1 LEU 96 HD13 -0.27 -0.04 -0.23 -0.04 0.93 0.35 1dxfB1 LEU 96 HD23 -0.14 0.05 -0.27 -0.04 0.89 0.49 1dxfB1 ILE 97 H 0.07 0.86 0.27 -0.55 8.25 8.90 1dxfB1 ILE 97 HA 0.07 0.19 0.87 -0.75 4.18 4.55 1dxfB1 ILE 97 HB 0.06 -0.10 0.07 -0.04 1.89 1.88 1dxfB1 ILE 97 HG12 0.06 0.07 -0.25 -0.04 1.49 1.33 1dxfB1 ILE 97 HG13 0.01 0.02 -0.16 -0.04 1.21 1.04 1dxfB1 ILE 97 HG23 0.06 0.03 -0.17 -0.04 0.93 0.81 1dxfB1 ILE 97 HD13 0.04 0.02 -0.26 -0.04 0.88 0.64 1dxfB1 PRO 98 HA 0.02 -0.01 0.53 -0.51 4.44 4.47 1dxfB1 PRO 98 HB2 0.19 0.00 -0.04 -0.04 2.28 2.39 1dxfB1 PRO 98 HB3 0.11 -0.01 -0.02 -0.04 2.02 2.06 1dxfB1 PRO 98 HG2 0.17 -0.10 -0.08 -0.04 2.03 1.98 1dxfB1 PRO 98 HG3 0.13 0.29 -0.19 -0.04 2.03 2.22 1dxfB1 PRO 98 HD2 0.08 -0.00 0.05 -0.04 3.68 3.77 1dxfB1 PRO 98 HD3 0.08 0.28 0.06 -0.04 3.65 4.02 1dxfB1 PHE 99 H -0.30 0.05 0.09 -0.55 8.34 7.63 1dxfB1 PHE 99 HA 0.08 -0.05 0.28 -0.75 4.62 4.17 1dxfB1 PHE 99 HB2 0.06 0.11 -0.13 -0.04 3.15 3.15 1dxfB1 PHE 99 HB3 0.05 -0.04 0.13 -0.04 3.06 3.16 1dxfB1 PHE 99 HD2 0.07 -0.01 -0.12 -0.04 7.28 7.18 1dxfB1 PHE 99 HE2 0.09 0.06 -0.01 -0.04 7.38 7.47 1dxfB1 PHE 99 HZ 0.08 -0.01 0.01 -0.04 7.32 7.36 1dxfB1 VAL 100 H 0.09 0.52 0.01 -0.55 8.24 8.31 1dxfB1 VAL 100 HA 0.09 0.06 0.61 -0.75 4.13 4.14 1dxfB1 VAL 100 HB 0.07 0.06 0.02 -0.04 2.12 2.23 1dxfB1 VAL 100 HG13 0.04 0.00 -0.18 -0.04 0.97 0.80 1dxfB1 VAL 100 HG23 0.07 0.03 -0.14 -0.04 0.95 0.87 1dxfB1 GLU 101 H 0.09 0.17 0.10 -0.55 8.60 8.41 1dxfB1 GLU 101 HA 0.08 0.16 0.81 -0.75 4.29 4.59 1dxfB1 GLU 101 HB2 0.07 0.05 -0.00 -0.04 2.09 2.16 1dxfB1 GLU 101 HB3 0.07 -0.07 -0.10 -0.04 1.99 1.85 1dxfB1 GLU 101 HG2 0.16 -0.10 -0.28 -0.04 2.34 2.08 1dxfB1 GLU 101 HG3 0.18 0.22 -0.25 -0.04 2.34 2.44 1dxfB1 THR 102 H 0.04 0.05 0.09 -0.55 8.28 7.91 1dxfB1 THR 102 HA 0.03 0.35 0.91 -0.75 4.39 4.92 1dxfB1 THR 102 HB 0.02 -0.00 0.15 -0.04 4.32 4.44 1dxfB1 THR 102 HG23 0.03 0.04 -0.19 -0.04 1.22 1.05 1dxfB1 LYS 103 H 0.01 0.23 0.12 -0.55 8.42 8.23 1dxfB1 LYS 103 HA 0.00 0.19 0.33 -0.75 4.32 4.10 1dxfB1 LYS 103 HB2 0.00 0.04 -0.03 -0.04 1.87 1.84 1dxfB1 LYS 103 HB3 0.01 -0.07 0.10 -0.04 1.79 1.79 1dxfB1 LYS 103 HG2 -0.00 -0.04 -0.19 -0.04 1.46 1.19 1dxfB1 LYS 103 HG3 -0.00 0.19 -0.06 -0.04 1.46 1.55 1dxfB1 LYS 103 HD2 0.00 -0.08 -0.12 -0.04 1.69 1.46 1dxfB1 LYS 103 HD3 0.00 0.07 -0.07 -0.04 1.68 1.65 1dxfB1 LYS 103 HE2 0.01 0.08 -0.01 -0.04 2.99 3.03 1dxfB1 LYS 103 HE3 0.01 -0.08 0.01 -0.04 2.99 2.88 1dxfB1 GLU 104 H 0.01 0.05 -0.14 -0.55 8.60 7.97 1dxfB1 GLU 104 HA 0.00 0.18 0.41 -0.75 4.29 4.13 1dxfB1 GLU 104 HB2 0.01 -0.08 0.04 -0.04 2.09 2.02 1dxfB1 GLU 104 HB3 0.00 0.08 -0.02 -0.04 1.99 2.01 1dxfB1 GLU 104 HG2 0.01 0.05 0.01 -0.04 2.34 2.37 1dxfB1 GLU 104 HG3 0.00 0.09 0.01 -0.04 2.34 2.41 1dxfB1 GLU 105 H 0.02 0.00 -0.25 -0.55 8.60 7.82 1dxfB1 GLU 105 HA 0.01 0.11 0.45 -0.75 4.29 4.10 1dxfB1 GLU 105 HB2 0.04 -0.08 0.16 -0.04 2.09 2.17 1dxfB1 GLU 105 HB3 0.04 0.10 0.04 -0.04 1.99 2.13 1dxfB1 GLU 105 HG2 0.03 0.11 0.06 -0.04 2.34 2.49 1dxfB1 GLU 105 HG3 0.02 -0.07 0.04 -0.04 2.34 2.29 1dxfB1 ALA 106 H 0.01 0.40 -0.22 -0.55 8.40 8.05 1dxfB1 ALA 106 HA 0.01 -0.00 0.32 -0.75 4.34 3.92 1dxfB1 ALA 106 HB3 0.00 0.07 0.05 -0.04 1.41 1.50 1dxfB1 GLU 107 H -0.00 0.42 -0.28 -0.55 8.60 8.19 1dxfB1 GLU 107 HA -0.02 0.10 0.40 -0.75 4.29 4.02 1dxfB1 GLU 107 HB2 -0.01 0.01 0.26 -0.04 2.09 2.30 1dxfB1 GLU 107 HB3 -0.01 -0.02 -0.02 -0.04 1.99 1.90 1dxfB1 GLU 107 HG2 -0.01 0.03 0.05 -0.04 2.34 2.37 1dxfB1 GLU 107 HG3 -0.01 0.04 0.05 -0.04 2.34 2.38 1dxfB1 LEU 108 H -0.01 0.58 -0.11 -0.55 8.37 8.28 1dxfB1 LEU 108 HA -0.02 -0.01 0.33 -0.75 4.35 3.89 1dxfB1 LEU 108 HB2 -0.01 0.08 0.17 -0.04 1.64 1.84 1dxfB1 LEU 108 HB3 -0.01 0.08 0.05 -0.04 1.64 1.72 1dxfB1 LEU 108 HG -0.01 -0.01 0.01 -0.04 1.64 1.59 1dxfB1 LEU 108 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.83 1dxfB1 LEU 108 HD23 -0.02 -0.02 -0.07 -0.04 0.89 0.74 1dxfB1 ALA 109 H -0.02 0.51 -0.32 -0.55 8.40 8.02 1dxfB1 ALA 109 HA -0.07 -0.07 0.27 -0.75 4.34 3.72 1dxfB1 ALA 109 HB3 -0.03 0.03 -0.01 -0.04 1.41 1.36 1dxfB1 VAL 110 H -0.05 0.47 -0.13 -0.55 8.24 7.98 1dxfB1 VAL 110 HA -0.09 0.05 0.33 -0.75 4.13 3.66 1dxfB1 VAL 110 HB -0.05 0.06 0.16 -0.04 2.12 2.25 1dxfB1 VAL 110 HG13 -0.06 0.05 -0.04 -0.04 0.97 0.88 1dxfB1 VAL 110 HG23 -0.04 0.08 -0.10 -0.04 0.95 0.84 1dxfB1 ALA 111 H -0.06 0.66 -0.07 -0.55 8.40 8.38 1dxfB1 ALA 111 HA -0.06 0.11 0.41 -0.75 4.34 4.05 1dxfB1 ALA 111 HB3 -0.04 -0.01 0.10 -0.04 1.41 1.43 1dxfB1 SER 112 H -0.09 0.56 -0.32 -0.55 8.46 8.06 1dxfB1 SER 112 HA -0.09 -0.10 0.30 -0.75 4.49 3.86 1dxfB1 SER 112 HB2 -0.15 0.25 0.03 -0.04 3.95 4.03 1dxfB1 SER 112 HB3 -0.12 -0.13 0.04 -0.04 3.93 3.68 1dxfB1 THR 113 H -0.17 0.57 -0.56 -0.55 8.28 7.58 1dxfB1 THR 113 HA -0.26 0.11 0.81 -0.75 4.39 4.29 1dxfB1 THR 113 HB -0.26 -0.04 0.07 -0.04 4.32 4.05 1dxfB1 THR 113 HG23 -0.52 0.03 -0.15 -0.04 1.22 0.54 1dxfB1 ARG 114 H -0.14 0.39 -0.11 -0.55 8.46 8.04 1dxfB1 ARG 114 HA -0.23 0.18 1.00 -0.75 4.34 4.54 1dxfB1 ARG 114 HB2 -0.08 -0.04 -0.13 -0.04 1.90 1.61 1dxfB1 ARG 114 HB3 -0.07 -0.02 -0.02 -0.04 1.80 1.65 1dxfB1 ARG 114 HG2 -0.11 0.12 -0.05 -0.04 1.67 1.59 1dxfB1 ARG 114 HG3 -0.11 0.04 -0.29 -0.04 1.67 1.27 1dxfB1 ARG 114 HD2 -0.06 -0.03 -0.17 -0.04 3.22 2.92 1dxfB1 ARG 114 HD3 -0.06 -0.06 -0.04 -0.04 3.22 3.02 1dxfB1 TYR 115 H -0.11 0.13 0.09 -0.55 8.29 7.85 1dxfB1 TYR 115 HA -0.04 0.23 0.40 -0.75 4.56 4.39 1dxfB1 TYR 115 HB2 -0.07 -0.03 0.05 -0.04 3.06 2.98 1dxfB1 TYR 115 HB3 -0.12 0.06 0.03 -0.04 2.98 2.91 1dxfB1 TYR 115 HD2 -0.00 0.17 -0.08 -0.04 7.15 7.20 1dxfB1 TYR 115 HE2 0.15 0.11 -0.11 -0.04 6.85 6.96 1dxfB1 PRO 116 HA 0.01 0.12 0.44 -0.51 4.44 4.50 1dxfB1 PRO 116 HB2 -0.02 -0.05 0.02 -0.04 2.28 2.19 1dxfB1 PRO 116 HB3 -0.01 0.00 0.10 -0.04 2.02 2.07 1dxfB1 PRO 116 HG2 0.00 -0.05 0.04 -0.04 2.03 1.99 1dxfB1 PRO 116 HG3 0.02 0.16 0.09 -0.04 2.03 2.26 1dxfB1 PRO 116 HD2 0.04 0.01 0.15 -0.04 3.68 3.84 1dxfB1 PRO 116 HD3 0.13 0.36 0.11 -0.04 3.65 4.21 1dxfB1 PRO 117 HA -0.01 0.09 0.35 -0.51 4.44 4.36 1dxfB1 PRO 117 HB2 -0.01 0.03 0.08 -0.04 2.28 2.33 1dxfB1 PRO 117 HB3 -0.01 -0.02 0.08 -0.04 2.02 2.03 1dxfB1 PRO 117 HG2 -0.01 0.06 -0.05 -0.04 2.03 2.00 1dxfB1 PRO 117 HG3 -0.01 -0.01 0.04 -0.04 2.03 2.01 1dxfB1 PRO 117 HD2 -0.01 0.11 0.35 -0.04 3.68 4.09 1dxfB1 PRO 117 HD3 -0.02 0.06 0.08 -0.04 3.65 3.73 1dxfB1 GLU 118 H -0.00 0.29 -0.04 -0.55 8.60 8.30 1dxfB1 GLU 118 HA -0.02 0.01 0.44 -0.75 4.29 3.97 1dxfB1 GLU 118 HB2 -0.02 0.15 0.05 -0.04 2.09 2.23 1dxfB1 GLU 118 HB3 -0.03 0.01 -0.02 -0.04 1.99 1.91 1dxfB1 GLU 118 HG2 -0.02 0.03 -0.00 -0.04 2.34 2.30 1dxfB1 GLU 118 HG3 -0.02 -0.04 0.01 -0.04 2.34 2.25 1dxfB1 GLY 119 H -0.01 0.29 -0.50 -0.55 8.43 7.67 1dxfB1 GLY 119 HA2 -0.03 0.06 0.63 -0.51 4.01 4.15 1dxfB1 GLY 119 HA3 -0.05 0.16 0.39 -0.51 4.01 4.00 1dxfB1 ILE 120 H -0.04 0.38 0.05 -0.55 8.25 8.09 1dxfB1 ILE 120 HA -0.00 0.18 0.88 -0.75 4.18 4.48 1dxfB1 ILE 120 HB -0.01 -0.07 0.11 -0.04 1.89 1.88 1dxfB1 ILE 120 HG12 -0.04 0.00 -0.24 -0.04 1.49 1.18 1dxfB1 ILE 120 HG13 -0.04 0.06 -0.27 -0.04 1.21 0.93 1dxfB1 ILE 120 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.73 1dxfB1 ILE 120 HD13 -0.02 -0.03 -0.04 -0.04 0.88 0.74 1dxfB1 ARG 121 H -0.05 0.68 -0.10 -0.55 8.46 8.44 1dxfB1 ARG 121 HA -0.04 -0.04 0.36 -0.75 4.34 3.87 1dxfB1 ARG 121 HB2 -0.20 0.05 -0.44 -0.04 1.90 1.26 1dxfB1 ARG 121 HB3 -0.26 -0.11 -0.63 -0.04 1.80 0.77 1dxfB1 ARG 121 HG2 -0.04 0.20 -0.32 -0.04 1.67 1.47 1dxfB1 ARG 121 HG3 -0.13 -0.02 -0.03 -0.04 1.67 1.45 1dxfB1 ARG 121 HD2 -0.43 0.15 -0.28 -0.04 3.22 2.61 1dxfB1 ARG 121 HD3 -1.50 -0.11 -0.25 -0.04 3.22 1.32 1dxfB1 GLY 122 H 0.03 0.03 0.17 -0.55 8.43 8.11 1dxfB1 GLY 122 HA2 0.08 0.05 0.43 -0.51 4.01 4.06 1dxfB1 GLY 122 HA3 0.07 -0.05 0.29 -0.51 4.01 3.81 1dxfB1 VAL 123 H 0.08 0.10 0.15 -0.55 8.24 8.02 1dxfB1 VAL 123 HA 0.28 0.26 1.05 -0.75 4.13 4.97 1dxfB1 VAL 123 HB -0.04 -0.06 0.09 -0.04 2.12 2.07 1dxfB1 VAL 123 HG13 -0.16 -0.01 -0.17 -0.04 0.97 0.58 1dxfB1 VAL 123 HG23 -0.23 0.03 -0.08 -0.04 0.95 0.63 1dxfB1 SER 124 H 0.33 0.37 0.19 -0.55 8.46 8.81 1dxfB1 SER 124 HA 0.15 0.12 0.74 -0.75 4.49 4.75 1dxfB1 SER 124 HB2 0.16 0.04 -0.11 -0.04 3.95 4.00 1dxfB1 SER 124 HB3 0.31 0.03 -0.05 -0.04 3.93 4.19 1dxfB1 VAL 125 H 0.12 0.13 0.12 -0.55 8.24 8.06 1dxfB1 VAL 125 HA 0.11 0.23 0.82 -0.75 4.13 4.53 1dxfB1 VAL 125 HB 0.03 0.03 0.08 -0.04 2.12 2.21 1dxfB1 VAL 125 HG13 0.12 0.00 -0.06 -0.04 0.97 0.99 1dxfB1 VAL 125 HG23 0.03 0.00 -0.11 -0.04 0.95 0.83 1dxfB1 SER 126 H 0.03 0.09 -0.03 -0.55 8.46 8.00 1dxfB1 SER 126 HA -0.32 0.13 0.79 -0.75 4.49 4.33 1dxfB1 SER 126 HB2 -0.00 0.01 -0.25 -0.04 3.95 3.66 1dxfB1 SER 126 HB3 0.06 -0.04 0.07 -0.04 3.93 3.98 1dxfB1 HIS 127 H -0.78 0.36 0.17 -0.55 8.41 7.62 1dxfB1 HIS 127 HA -0.21 0.10 0.53 -0.75 4.63 4.30 1dxfB1 HIS 127 HB2 -0.15 0.17 0.19 -0.04 3.26 3.43 1dxfB1 HIS 127 HB3 -0.05 0.08 0.00 -0.04 3.20 3.19 1dxfB1 HIS 127 HD2 0.03 -0.10 -0.42 -0.04 6.97 6.43 1dxfB1 HIS 127 HE1 -0.46 0.08 -0.15 -0.04 7.75 7.18 1dxfB1 ARG 128 H -0.21 0.20 0.21 -0.55 8.46 8.11 1dxfB1 ARG 128 HA -0.75 0.08 0.43 -0.75 4.34 3.35 1dxfB1 ARG 128 HB2 -0.15 0.03 -0.15 -0.04 1.90 1.59 1dxfB1 ARG 128 HB3 -0.14 0.05 -0.00 -0.04 1.80 1.67 1dxfB1 ARG 128 HG2 0.10 -0.04 0.06 -0.04 1.67 1.74 1dxfB1 ARG 128 HG3 -0.01 -0.09 0.15 -0.04 1.67 1.68 1dxfB1 ARG 128 HD2 0.07 -0.11 0.07 -0.04 3.22 3.21 1dxfB1 ARG 128 HD3 -0.04 0.20 0.16 -0.04 3.22 3.50 1dxfB1 ALA 129 H 0.04 0.32 -0.09 -0.55 8.40 8.11 1dxfB1 ALA 129 HA -0.07 0.09 0.30 -0.75 4.34 3.91 1dxfB1 ALA 129 HB3 0.12 0.03 0.03 -0.04 1.41 1.55 1dxfB1 ASN 130 H -0.38 0.06 -0.29 -0.55 8.53 7.37 1dxfB1 ASN 130 HA -0.41 0.22 0.71 -0.75 4.76 4.53 1dxfB1 ASN 130 HB2 -0.59 -0.06 0.09 -0.04 2.88 2.29 1dxfB1 ASN 130 HB3 -2.05 0.03 -0.05 -0.04 2.79 0.68 1dxfB1 ASN 130 HD21 -0.71 0.13 -0.38 -0.04 7.03 6.03 1dxfB1 ASN 130 HD22 -0.66 -0.02 -0.06 -0.04 7.74 6.96 1dxfB1 PHE 132 HA -0.21 -0.24 0.26 -0.75 4.62 3.67 1dxfB1 PHE 132 HB2 -0.08 0.01 0.17 -0.04 3.15 3.21 1dxfB1 PHE 132 HB3 -0.08 -0.03 0.10 -0.04 3.06 3.01 1dxfB1 PHE 132 HD2 -0.06 -0.00 -0.10 -0.04 7.28 7.07 1dxfB1 PHE 132 HE2 -0.02 0.02 -0.06 -0.04 7.38 7.27 1dxfB1 PHE 132 HZ -0.02 0.01 -0.05 -0.04 7.32 7.22 1dxfB1 GLY 133 H -0.30 0.10 -0.51 -0.55 8.43 7.19 1dxfB1 GLY 133 HA2 -0.17 -0.02 0.35 -0.51 4.01 3.65 1dxfB1 GLY 133 HA3 -0.08 0.05 0.53 -0.51 4.01 4.00 1dxfB1 THR 134 H -0.09 0.37 0.15 -0.55 8.28 8.15 1dxfB1 THR 134 HA -0.03 0.16 0.85 -0.75 4.39 4.61 1dxfB1 THR 134 HB -0.02 -0.06 0.04 -0.04 4.32 4.25 1dxfB1 THR 134 HG23 0.01 0.02 -0.11 -0.04 1.22 1.10 1dxfB1 VAL 135 H -0.11 0.42 0.12 -0.55 8.24 8.12 1dxfB1 VAL 135 HA -0.04 0.04 0.59 -0.75 4.13 3.97 1dxfB1 VAL 135 HB -0.04 -0.09 0.20 -0.04 2.12 2.15 1dxfB1 VAL 135 HG13 0.04 0.01 -0.14 -0.04 0.97 0.84 1dxfB1 VAL 135 HG23 -0.15 0.05 0.12 -0.04 0.95 0.94 1dxfB1 ALA 136 H 0.03 0.14 0.20 -0.55 8.40 8.22 1dxfB1 ALA 136 HA 0.03 0.03 0.42 -0.75 4.34 4.07 1dxfB1 ALA 136 HB3 0.04 0.02 0.10 -0.04 1.41 1.53 1dxfB1 ASP 137 H 0.05 0.14 0.17 -0.55 8.40 8.20 1dxfB1 ASP 137 HA 0.06 -0.02 0.34 -0.75 4.63 4.26 1dxfB1 ASP 137 HB2 0.05 0.01 -0.05 -0.04 2.71 2.67 1dxfB1 ASP 137 HB3 0.07 0.15 0.02 -0.04 2.70 2.91 1dxfB1 TYR 138 H 0.13 0.21 -0.27 -0.55 8.29 7.81 1dxfB1 TYR 138 HA 0.28 0.14 0.20 -0.75 4.56 4.43 1dxfB1 TYR 138 HB2 -0.03 0.20 0.03 -0.04 3.06 3.22 1dxfB1 TYR 138 HB3 -0.26 -0.11 0.10 -0.04 2.98 2.67 1dxfB1 TYR 138 HD2 -0.02 -0.01 -0.09 -0.04 7.15 7.00 1dxfB1 TYR 138 HE2 0.54 0.09 -0.18 -0.04 6.85 7.27 1dxfB1 PHE 139 H -0.09 0.08 -0.07 -0.55 8.34 7.71 1dxfB1 PHE 139 HA -0.01 0.09 0.33 -0.75 4.62 4.27 1dxfB1 PHE 139 HB2 0.01 -0.10 0.07 -0.04 3.15 3.09 1dxfB1 PHE 139 HB3 -0.06 0.08 -0.05 -0.04 3.06 2.99 1dxfB1 PHE 139 HD2 -0.09 0.01 0.00 -0.04 7.28 7.16 1dxfB1 PHE 139 HE2 -0.03 0.03 -0.01 -0.04 7.38 7.34 1dxfB1 PHE 139 HZ -0.02 -0.01 -0.08 -0.04 7.32 7.17 1dxfB1 ALA 140 H 0.15 -0.00 -0.26 -0.55 8.40 7.74 1dxfB1 ALA 140 HA 0.04 0.05 0.37 -0.75 4.34 4.05 1dxfB1 ALA 140 HB3 0.04 0.01 0.07 -0.04 1.41 1.48 1dxfB1 GLN 141 H -0.02 0.60 -0.01 -0.55 8.47 8.49 1dxfB1 GLN 141 HA -0.21 0.01 0.43 -0.75 4.36 3.83 1dxfB1 GLN 141 HB2 0.02 0.27 0.11 -0.04 2.15 2.51 1dxfB1 GLN 141 HB3 -0.66 -0.03 -0.09 -0.04 2.02 1.20 1dxfB1 GLN 141 HG2 0.06 0.03 -0.03 -0.04 2.40 2.43 1dxfB1 GLN 141 HG3 -0.09 -0.04 -0.03 -0.04 2.39 2.20 1dxfB1 GLN 141 HE21 -0.00 -0.05 -0.05 -0.04 6.97 6.82 1dxfB1 GLN 141 HE22 0.02 0.01 -0.03 -0.04 7.69 7.65 1dxfB1 SER 142 H -0.28 0.83 -0.03 -0.55 8.46 8.43 1dxfB1 SER 142 HA -0.53 0.01 0.32 -0.75 4.49 3.54 1dxfB1 SER 142 HB2 -0.74 -0.02 0.01 -0.04 3.95 3.17 1dxfB1 SER 142 HB3 -0.20 0.02 0.06 -0.04 3.93 3.77 1dxfB1 ASN 143 H -0.10 0.35 -0.17 -0.55 8.53 8.06 1dxfB1 ASN 143 HA -0.12 0.09 0.45 -0.75 4.76 4.43 1dxfB1 ASN 143 HB2 -0.03 0.18 0.15 -0.04 2.88 3.14 1dxfB1 ASN 143 HB3 -0.05 -0.02 -0.00 -0.04 2.79 2.68 1dxfB1 ASN 143 HD21 0.01 0.19 0.04 -0.04 7.03 7.23 1dxfB1 ASN 143 HD22 -0.02 -0.00 0.02 -0.04 7.74 7.70 1dxfB1 LYS 144 H -0.20 0.40 -0.38 -0.55 8.42 7.69 1dxfB1 LYS 144 HA -0.10 0.20 0.97 -0.75 4.32 4.64 1dxfB1 LYS 144 HB2 -0.09 -0.05 0.18 -0.04 1.87 1.87 1dxfB1 LYS 144 HB3 -0.09 -0.05 0.01 -0.04 1.79 1.62 1dxfB1 LYS 144 HG2 -0.19 0.18 0.12 -0.04 1.46 1.53 1dxfB1 LYS 144 HG3 -0.17 -0.03 -0.09 -0.04 1.46 1.12 1dxfB1 LYS 144 HD2 -0.10 -0.06 -0.02 -0.04 1.69 1.47 1dxfB1 LYS 144 HD3 -0.08 -0.04 0.01 -0.04 1.68 1.53 1dxfB1 LYS 144 HE2 -0.06 -0.01 -0.01 -0.04 2.99 2.87 1dxfB1 LYS 144 HE3 -0.07 0.15 -0.05 -0.04 2.99 2.97 1dxfB1 ASN 145 H -0.21 0.51 -0.20 -0.55 8.53 8.08 1dxfB1 ASN 145 HA -0.10 0.14 0.99 -0.75 4.76 5.04 1dxfB1 ASN 145 HB2 -0.81 0.12 0.05 -0.04 2.88 2.19 1dxfB1 ASN 145 HB3 -0.06 -0.05 0.23 -0.04 2.79 2.87 1dxfB1 ASN 145 HD21 -0.29 -0.10 -0.05 -0.04 7.03 6.55 1dxfB1 ASN 145 HD22 -0.72 0.47 -0.07 -0.04 7.74 7.37 1dxfB1 ILE 146 H -0.03 0.21 -0.10 -0.55 8.25 7.77 1dxfB1 ILE 146 HA 0.20 0.32 1.13 -0.75 4.18 5.07 1dxfB1 ILE 146 HB -0.03 -0.00 0.10 -0.04 1.89 1.92 1dxfB1 ILE 146 HG12 0.02 0.20 -0.03 -0.04 1.49 1.64 1dxfB1 ILE 146 HG13 -0.02 0.08 0.03 -0.04 1.21 1.25 1dxfB1 ILE 146 HG23 0.06 -0.03 -0.23 -0.04 0.93 0.69 1dxfB1 ILE 146 HD13 0.34 0.01 0.02 -0.04 0.88 1.21 1dxfB1 THR 147 H 0.18 0.56 0.35 -0.55 8.28 8.82 1dxfB1 THR 147 HA -0.02 0.13 0.65 -0.75 4.39 4.40 1dxfB1 THR 147 HB 0.16 -0.13 0.20 -0.04 4.32 4.50 1dxfB1 THR 147 HG23 -0.19 0.01 -0.20 -0.04 1.22 0.79 1dxfB1 ILE 148 H -0.04 0.26 0.28 -0.55 8.25 8.19 1dxfB1 ILE 148 HA 0.05 0.14 0.95 -0.75 4.18 4.57 1dxfB1 ILE 148 HB -0.04 0.19 0.28 -0.04 1.89 2.29 1dxfB1 ILE 148 HG12 -0.04 0.10 -0.28 -0.04 1.49 1.22 1dxfB1 ILE 148 HG13 -0.06 0.02 -0.09 -0.04 1.21 1.03 1dxfB1 ILE 148 HG23 -0.01 -0.05 -0.28 -0.04 0.93 0.55 1dxfB1 ILE 148 HD13 -0.12 -0.02 -0.24 -0.04 0.88 0.46 1dxfB1 LEU 149 H 0.05 0.69 0.22 -0.55 8.37 8.78 1dxfB1 LEU 149 HA 0.02 0.31 0.95 -0.75 4.35 4.88 1dxfB1 LEU 149 HB2 0.05 -0.05 0.14 -0.04 1.64 1.74 1dxfB1 LEU 149 HB3 0.17 -0.04 -0.12 -0.04 1.64 1.61 1dxfB1 LEU 149 HG -0.08 -0.02 -0.39 -0.04 1.64 1.12 1dxfB1 LEU 149 HD13 -0.07 -0.02 -0.27 -0.04 0.93 0.53 1dxfB1 LEU 149 HD23 -0.59 0.04 -0.28 -0.04 0.89 0.01 1dxfB1 VAL 150 H 0.10 0.50 0.23 -0.55 8.24 8.52 1dxfB1 VAL 150 HA 0.09 0.08 0.88 -0.75 4.13 4.42 1dxfB1 VAL 150 HB 0.07 -0.04 -0.05 -0.04 2.12 2.06 1dxfB1 VAL 150 HG13 0.03 0.01 -0.11 -0.04 0.97 0.86 1dxfB1 VAL 150 HG23 0.07 0.04 -0.01 -0.04 0.95 1.01 1dxfB1 GLN 151 H 0.11 0.55 0.25 -0.55 8.47 8.83 1dxfB1 GLN 151 HA 0.29 0.44 0.92 -0.75 4.36 5.26 1dxfB1 GLN 151 HB2 0.04 -0.20 0.21 -0.04 2.15 2.16 1dxfB1 GLN 151 HB3 0.13 -0.11 -0.14 -0.04 2.02 1.86 1dxfB1 GLN 151 HG2 0.27 0.06 -0.36 -0.04 2.40 2.33 1dxfB1 GLN 151 HG3 0.10 0.17 -0.41 -0.04 2.39 2.21 1dxfB1 GLN 151 HE21 0.16 -0.05 -0.13 -0.04 6.97 6.91 1dxfB1 GLN 151 HE22 0.25 -0.01 -0.22 -0.04 7.69 7.67 1dxfB1 ILE 152 H 0.13 0.92 0.32 -0.55 8.25 9.07 1dxfB1 ILE 152 HA 0.06 0.15 0.77 -0.75 4.18 4.41 1dxfB1 ILE 152 HB 0.07 0.02 0.13 -0.04 1.89 2.06 1dxfB1 ILE 152 HG12 0.09 0.04 -0.13 -0.04 1.49 1.45 1dxfB1 ILE 152 HG13 0.07 0.05 -0.06 -0.04 1.21 1.22 1dxfB1 ILE 152 HG23 0.06 -0.03 -0.26 -0.04 0.93 0.66 1dxfB1 ILE 152 HD13 0.06 0.08 -0.10 -0.04 0.88 0.88 1dxfB1 GLU 153 H 0.01 0.20 -0.01 -0.55 8.60 8.25 1dxfB1 GLU 153 HA -0.01 0.18 0.70 -0.75 4.29 4.41 1dxfB1 GLU 153 HB2 -0.16 -0.08 0.14 -0.04 2.09 1.96 1dxfB1 GLU 153 HB3 -0.09 -0.06 -0.03 -0.04 1.99 1.77 1dxfB1 GLU 153 HG2 -0.26 0.08 -0.17 -0.04 2.34 1.95 1dxfB1 GLU 153 HG3 -0.88 0.05 -0.07 -0.04 2.34 1.40 1dxfB1 SER 154 H 0.07 0.27 0.05 -0.55 8.46 8.30 1dxfB1 SER 154 HA 0.12 0.23 0.60 -0.75 4.49 4.69 1dxfB1 SER 154 HB2 0.17 0.02 0.12 -0.04 3.95 4.21 1dxfB1 SER 154 HB3 0.36 0.17 -0.17 -0.04 3.93 4.25 1dxfB1 GLN 155 H 0.08 0.27 0.16 -0.55 8.47 8.42 1dxfB1 GLN 155 HA 0.05 0.12 0.38 -0.75 4.36 4.15 1dxfB1 GLN 155 HB2 0.04 0.15 0.17 -0.04 2.15 2.47 1dxfB1 GLN 155 HB3 0.04 -0.06 0.16 -0.04 2.02 2.12 1dxfB1 GLN 155 HG2 0.03 0.06 0.01 -0.04 2.40 2.46 1dxfB1 GLN 155 HG3 0.03 -0.03 -0.14 -0.04 2.39 2.21 1dxfB1 GLN 155 HE21 0.00 0.05 0.00 -0.04 6.97 6.98 1dxfB1 GLN 155 HE22 0.01 -0.07 0.03 -0.04 7.69 7.63 1dxfB1 GLN 156 H 0.06 0.11 -0.07 -0.55 8.47 8.02 1dxfB1 GLN 156 HA 0.04 0.09 0.42 -0.75 4.36 4.16 1dxfB1 GLN 156 HB2 0.04 0.00 0.11 -0.04 2.15 2.26 1dxfB1 GLN 156 HB3 0.06 -0.03 0.00 -0.04 2.02 2.02 1dxfB1 GLN 156 HG2 0.04 0.14 -0.03 -0.04 2.40 2.51 1dxfB1 GLN 156 HG3 0.03 0.01 0.06 -0.04 2.39 2.46 1dxfB1 GLN 156 HE21 0.02 0.01 -0.03 -0.04 6.97 6.93 1dxfB1 GLN 156 HE22 0.02 0.02 -0.02 -0.04 7.69 7.67 1dxfB1 GLY 157 H 0.08 -0.02 -0.40 -0.55 8.43 7.54 1dxfB1 GLY 157 HA2 0.06 0.20 0.48 -0.51 4.01 4.24 1dxfB1 GLY 157 HA3 0.08 -0.07 0.32 -0.51 4.01 3.84 1dxfB1 VAL 158 H 0.06 0.39 -0.19 -0.55 8.24 7.96 1dxfB1 VAL 158 HA 0.10 0.07 0.51 -0.75 4.13 4.05 1dxfB1 VAL 158 HB 0.05 0.14 0.17 -0.04 2.12 2.43 1dxfB1 VAL 158 HG13 0.08 0.00 -0.12 -0.04 0.97 0.89 1dxfB1 VAL 158 HG23 0.06 0.01 -0.07 -0.04 0.95 0.91 1dxfB1 ASP 159 H 0.05 0.42 0.01 -0.55 8.40 8.34 1dxfB1 ASP 159 HA 0.05 0.04 0.40 -0.75 4.63 4.36 1dxfB1 ASP 159 HB2 0.04 0.09 0.16 -0.04 2.71 2.96 1dxfB1 ASP 159 HB3 0.03 -0.03 0.06 -0.04 2.70 2.73 1dxfB1 ASN 160 H 0.05 0.41 -0.40 -0.55 8.53 8.04 1dxfB1 ASN 160 HA 0.03 0.12 0.79 -0.75 4.76 4.95 1dxfB1 ASN 160 HB2 0.03 0.25 0.05 -0.04 2.88 3.18 1dxfB1 ASN 160 HB3 0.02 -0.22 0.15 -0.04 2.79 2.70 1dxfB1 ASN 160 HD21 0.03 -0.08 0.05 -0.04 7.03 6.98 1dxfB1 ASN 160 HD22 0.03 0.02 0.26 -0.04 7.74 8.01 1dxfB1 VAL 161 H 0.06 0.47 -0.44 -0.55 8.24 7.79 1dxfB1 VAL 161 HA 0.02 0.05 0.31 -0.75 4.13 3.75 1dxfB1 VAL 161 HB 0.08 0.04 0.22 -0.04 2.12 2.42 1dxfB1 VAL 161 HG13 0.03 0.03 -0.02 -0.04 0.97 0.96 1dxfB1 VAL 161 HG23 0.01 -0.01 -0.03 -0.04 0.95 0.87 1dxfB1 ASP 162 H 0.02 0.15 -0.22 -0.55 8.40 7.79 1dxfB1 ASP 162 HA -0.24 0.19 0.38 -0.75 4.63 4.21 1dxfB1 ASP 162 HB2 0.05 -0.05 0.07 -0.04 2.71 2.74 1dxfB1 ASP 162 HB3 0.12 0.05 -0.05 -0.04 2.70 2.78 1dxfB1 ALA 163 H -0.01 0.09 -0.18 -0.55 8.40 7.75 1dxfB1 ALA 163 HA -0.02 0.10 0.40 -0.75 4.34 4.07 1dxfB1 ALA 163 HB3 0.00 -0.01 0.09 -0.04 1.41 1.45 1dxfB1 ILE 164 H -0.04 0.58 -0.20 -0.55 8.25 8.04 1dxfB1 ILE 164 HA -0.02 -0.07 0.34 -0.75 4.18 3.68 1dxfB1 ILE 164 HB -0.01 0.16 0.03 -0.04 1.89 2.02 1dxfB1 ILE 164 HG12 0.02 -0.07 -0.43 -0.04 1.49 0.96 1dxfB1 ILE 164 HG13 0.01 -0.02 -0.25 -0.04 1.21 0.91 1dxfB1 ILE 164 HG23 0.01 -0.01 -0.24 -0.04 0.93 0.66 1dxfB1 ILE 164 HD13 0.04 0.01 -0.45 -0.04 0.88 0.43 1dxfB1 ALA 165 H -0.16 0.58 -0.12 -0.55 8.40 8.16 1dxfB1 ALA 165 HA -0.07 0.02 0.41 -0.75 4.34 3.95 1dxfB1 ALA 165 HB3 -0.26 0.00 0.07 -0.04 1.41 1.19 1dxfB1 ALA 166 H -0.22 0.25 -0.40 -0.55 8.40 7.49 1dxfB1 ALA 166 HA 0.07 0.19 0.59 -0.75 4.34 4.44 1dxfB1 ALA 166 HB3 0.11 -0.03 0.10 -0.04 1.41 1.55 1dxfB1 THR 167 H -0.04 0.30 -0.55 -0.55 8.28 7.45 1dxfB1 THR 167 HA -0.01 -0.03 0.52 -0.75 4.39 4.11 1dxfB1 THR 167 HB -0.02 0.05 0.05 -0.04 4.32 4.35 1dxfB1 THR 167 HG23 -0.02 -0.01 -0.17 -0.04 1.22 0.99 1dxfB1 GLU 168 H -0.01 0.06 0.19 -0.55 8.60 8.29 1dxfB1 GLU 168 HA -0.02 0.11 0.48 -0.75 4.29 4.11 1dxfB1 GLU 168 HB2 -0.01 0.03 0.13 -0.04 2.09 2.20 1dxfB1 GLU 168 HB3 -0.01 -0.07 0.21 -0.04 1.99 2.08 1dxfB1 GLU 168 HG2 -0.02 -0.04 0.00 -0.04 2.34 2.24 1dxfB1 GLU 168 HG3 -0.03 -0.00 -0.18 -0.04 2.34 2.09 1dxfB1 GLY 169 H -0.03 0.24 0.15 -0.55 8.43 8.24 1dxfB1 GLY 169 HA2 -0.05 0.04 0.34 -0.51 4.01 3.83 1dxfB1 GLY 169 HA3 -0.04 0.16 0.88 -0.51 4.01 4.51 1dxfB1 VAL 170 H -0.03 0.47 -0.19 -0.55 8.24 7.94 1dxfB1 VAL 170 HA -0.03 -0.04 0.54 -0.75 4.13 3.85 1dxfB1 VAL 170 HB -0.02 0.26 0.20 -0.04 2.12 2.51 1dxfB1 VAL 170 HG13 -0.00 -0.04 -0.15 -0.04 0.97 0.74 1dxfB1 VAL 170 HG23 -0.01 0.01 -0.05 -0.04 0.95 0.85 1dxfB1 ASP 171 H -0.07 0.34 0.44 -0.55 8.40 8.57 1dxfB1 ASP 171 HA -0.10 0.19 0.65 -0.75 4.63 4.62 1dxfB1 ASP 171 HB2 -0.17 -0.08 0.11 -0.04 2.71 2.53 1dxfB1 ASP 171 HB3 -0.21 -0.00 0.14 -0.04 2.70 2.60 1dxfB1 GLY 172 H -0.06 0.16 -0.01 -0.55 8.43 7.97 1dxfB1 GLY 172 HA2 -0.03 0.26 0.46 -0.51 4.01 4.19 1dxfB1 GLY 172 HA3 -0.30 -0.04 0.22 -0.51 4.01 3.37 1dxfB1 ILE 173 H 0.19 0.75 0.20 -0.55 8.25 8.85 1dxfB1 ILE 173 HA 0.17 0.08 0.85 -0.75 4.18 4.53 1dxfB1 ILE 173 HB 0.09 0.00 0.16 -0.04 1.89 2.10 1dxfB1 ILE 173 HG12 0.05 0.12 -0.05 -0.04 1.49 1.57 1dxfB1 ILE 173 HG13 0.03 0.01 -0.02 -0.04 1.21 1.19 1dxfB1 ILE 173 HG23 0.09 -0.03 -0.12 -0.04 0.93 0.83 1dxfB1 ILE 173 HD13 0.03 -0.00 -0.19 -0.04 0.88 0.67 1dxfB1 PHE 174 H 0.34 0.82 0.33 -0.55 8.34 9.27 1dxfB1 PHE 174 HA -0.04 0.18 0.88 -0.75 4.62 4.89 1dxfB1 PHE 174 HB2 0.40 0.04 -0.26 -0.04 3.15 3.29 1dxfB1 PHE 174 HB3 0.20 -0.02 -0.25 -0.04 3.06 2.95 1dxfB1 PHE 174 HD2 0.11 -0.03 -0.43 -0.04 7.28 6.89 1dxfB1 PHE 174 HE2 0.32 -0.05 -0.24 -0.04 7.38 7.38 1dxfB1 PHE 174 HZ 0.19 -0.10 -0.24 -0.04 7.32 7.12 1dxfB1 VAL 175 H -0.68 0.77 0.34 -0.55 8.24 8.12 1dxfB1 VAL 175 HA -0.04 0.22 0.96 -0.75 4.13 4.52 1dxfB1 VAL 175 HB -0.23 0.04 0.24 -0.04 2.12 2.14 1dxfB1 VAL 175 HG13 -0.19 -0.04 -0.19 -0.04 0.97 0.51 1dxfB1 VAL 175 HG23 0.05 0.04 -0.02 -0.04 0.95 0.99 1dxfB1 GLY 176 H -0.02 0.44 0.07 -0.55 8.43 8.37 1dxfB1 GLY 176 HA2 0.04 0.19 0.81 -0.51 4.01 4.54 1dxfB1 GLY 176 HA3 0.01 -0.03 0.30 -0.51 4.01 3.78 1dxfB1 PRO 177 HA -0.09 0.09 0.38 -0.51 4.44 4.31 1dxfB1 PRO 177 HB2 -0.08 -0.01 0.02 -0.04 2.28 2.18 1dxfB1 PRO 177 HB3 -0.15 0.11 0.09 -0.04 2.02 2.03 1dxfB1 PRO 177 HG2 -0.13 -0.16 0.18 -0.04 2.03 1.87 1dxfB1 PRO 177 HG3 -0.15 0.42 0.23 -0.04 2.03 2.49 1dxfB1 PRO 177 HD2 -0.12 0.12 0.41 -0.04 3.68 4.05 1dxfB1 PRO 177 HD3 -0.25 0.25 0.08 -0.04 3.65 3.69 1dxfB1 SER 178 H -0.09 0.18 -0.05 -0.55 8.46 7.94 1dxfB1 SER 178 HA -0.03 0.04 0.42 -0.75 4.49 4.16 1dxfB1 SER 178 HB2 -0.11 -0.01 0.08 -0.04 3.95 3.88 1dxfB1 SER 178 HB3 -0.07 0.05 -0.01 -0.04 3.93 3.87 1dxfB1 ASP 179 H -0.05 0.11 -0.19 -0.55 8.40 7.72 1dxfB1 ASP 179 HA 0.06 0.08 0.57 -0.75 4.63 4.59 1dxfB1 ASP 179 HB2 -0.11 -0.04 0.14 -0.04 2.71 2.65 1dxfB1 ASP 179 HB3 -0.01 0.21 0.07 -0.04 2.70 2.92 1dxfB1 LEU 180 H -0.02 0.64 0.01 -0.55 8.37 8.46 1dxfB1 LEU 180 HA 0.04 0.03 0.17 -0.75 4.35 3.83 1dxfB1 LEU 180 HB2 -0.02 0.03 0.05 -0.04 1.64 1.66 1dxfB1 LEU 180 HB3 -0.02 0.04 0.02 -0.04 1.64 1.63 1dxfB1 LEU 180 HG 0.01 0.01 -0.23 -0.04 1.64 1.39 1dxfB1 LEU 180 HD13 0.03 -0.04 -0.24 -0.04 0.93 0.64 1dxfB1 LEU 180 HD23 -0.02 0.03 -0.15 -0.04 0.89 0.71 1dxfB1 ALA 181 H 0.01 0.55 -0.18 -0.55 8.40 8.23 1dxfB1 ALA 181 HA 0.06 0.05 0.25 -0.75 4.34 3.94 1dxfB1 ALA 181 HB3 0.04 0.08 -0.06 -0.04 1.41 1.43 1dxfB1 ALA 182 H 0.04 0.42 -0.33 -0.55 8.40 7.98 1dxfB1 ALA 182 HA 0.03 -0.13 0.41 -0.75 4.34 3.90 1dxfB1 ALA 182 HB3 0.05 0.04 0.12 -0.04 1.41 1.59 1dxfB1 ALA 183 H 0.07 0.52 -0.25 -0.55 8.40 8.19 1dxfB1 ALA 183 HA 0.06 0.02 0.47 -0.75 4.34 4.14 1dxfB1 ALA 183 HB3 0.09 0.00 0.18 -0.04 1.41 1.64 1dxfB1 LEU 184 H 0.08 0.32 -0.54 -0.55 8.37 7.69 1dxfB1 LEU 184 HA 0.08 0.13 0.69 -0.75 4.35 4.49 1dxfB1 LEU 184 HB2 0.23 0.04 -0.05 -0.04 1.64 1.82 1dxfB1 LEU 184 HB3 0.18 -0.04 0.05 -0.04 1.64 1.79 1dxfB1 LEU 184 HG 0.06 0.26 -0.14 -0.04 1.64 1.79 1dxfB1 LEU 184 HD13 0.02 -0.03 -0.21 -0.04 0.93 0.68 1dxfB1 LEU 184 HD23 0.05 -0.01 -0.17 -0.04 0.89 0.72 1dxfB1 GLY 185 H 0.02 0.42 -0.40 -0.55 8.43 7.91 1dxfB1 GLY 185 HA2 -0.09 0.01 0.35 -0.51 4.01 3.76 1dxfB1 GLY 185 HA3 -0.18 0.07 0.50 -0.51 4.01 3.89 1dxfB1 HIS 186 H 0.03 0.49 0.02 -0.55 8.41 8.41 1dxfB1 HIS 186 HA -0.09 0.21 0.72 -0.75 4.63 4.73 1dxfB1 HIS 186 HB2 -0.03 -0.00 0.01 -0.04 3.26 3.20 1dxfB1 HIS 186 HB3 -0.06 0.05 0.18 -0.04 3.20 3.33 1dxfB1 HIS 186 HD2 -0.73 -0.05 0.04 -0.04 6.97 6.19 1dxfB1 HIS 186 HE1 -0.09 0.01 -0.00 -0.04 7.75 7.63 1dxfB1 LEU 187 H -0.02 0.17 -0.10 -0.55 8.37 7.86 1dxfB1 LEU 187 HA 0.02 -0.03 0.30 -0.75 4.35 3.88 1dxfB1 LEU 187 HB2 -0.00 0.02 0.12 -0.04 1.64 1.74 1dxfB1 LEU 187 HB3 -0.01 0.05 0.09 -0.04 1.64 1.73 1dxfB1 LEU 187 HG 0.00 0.02 -0.20 -0.04 1.64 1.42 1dxfB1 LEU 187 HD13 0.01 -0.02 0.03 -0.04 0.93 0.92 1dxfB1 LEU 187 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 1dxfB1 GLY 188 H 0.01 0.10 0.17 -0.55 8.43 8.16 1dxfB1 GLY 188 HA2 -0.00 -0.04 0.38 -0.51 4.01 3.84 1dxfB1 GLY 188 HA3 0.01 0.18 0.56 -0.51 4.01 4.25 1dxfB1 ASN 189 H 0.05 0.74 -0.43 -0.55 8.53 8.34 1dxfB1 ASN 189 HA 0.04 0.13 0.92 -0.75 4.76 5.10 1dxfB1 ASN 189 HB2 0.06 0.08 -0.16 -0.04 2.88 2.82 1dxfB1 ASN 189 HB3 0.12 0.05 0.13 -0.04 2.79 3.06 1dxfB1 ASN 189 HD21 0.21 0.01 -0.03 -0.04 7.03 7.18 1dxfB1 ASN 189 HD22 0.17 0.06 0.01 -0.04 7.74 7.94 1dxfB1 ALA 190 H 0.02 0.20 -0.09 -0.55 8.40 7.98 1dxfB1 ALA 190 HA 0.03 0.12 0.50 -0.75 4.34 4.23 1dxfB1 ALA 190 HB3 -0.00 0.01 -0.03 -0.04 1.41 1.35 1dxfB1 SER 191 H 0.03 0.06 -0.19 -0.55 8.46 7.82 1dxfB1 SER 191 HA 0.03 0.11 0.37 -0.75 4.49 4.24 1dxfB1 SER 191 HB2 0.02 0.01 -0.02 -0.04 3.95 3.92 1dxfB1 SER 191 HB3 0.00 0.05 0.06 -0.04 3.93 4.00 1dxfB1 HIS 192 H 0.09 0.22 -0.77 -0.55 8.41 7.41 1dxfB1 HIS 192 HA -0.04 0.13 0.40 -0.75 4.63 4.37 1dxfB1 HIS 192 HB2 -0.06 0.14 0.12 -0.04 3.26 3.42 1dxfB1 HIS 192 HB3 -0.35 -0.11 0.08 -0.04 3.20 2.78 1dxfB1 HIS 192 HD2 0.06 0.01 0.04 -0.04 6.97 7.04 1dxfB1 HIS 192 HE1 0.07 0.05 0.02 -0.04 7.75 7.84 1dxfB1 PRO 193 HA -0.10 0.08 0.39 -0.51 4.44 4.30 1dxfB1 PRO 193 HB2 -0.29 0.01 0.07 -0.04 2.28 2.03 1dxfB1 PRO 193 HB3 -0.14 0.07 0.08 -0.04 2.02 1.99 1dxfB1 PRO 193 HG2 -0.25 0.06 0.09 -0.04 2.03 1.89 1dxfB1 PRO 193 HG3 -0.16 0.09 0.11 -0.04 2.03 2.03 1dxfB1 PRO 193 HD2 -1.44 0.08 0.22 -0.04 3.68 2.50 1dxfB1 PRO 193 HD3 -0.34 0.20 0.25 -0.04 3.65 3.71 1dxfB1 ASP 194 H -0.07 0.12 -0.25 -0.55 8.40 7.66 1dxfB1 ASP 194 HA -0.01 0.10 0.41 -0.75 4.63 4.38 1dxfB1 ASP 194 HB2 -0.09 0.00 0.01 -0.04 2.71 2.59 1dxfB1 ASP 194 HB3 0.04 0.05 -0.00 -0.04 2.70 2.74 1dxfB1 VAL 195 H -0.06 0.17 -0.27 -0.55 8.24 7.54 1dxfB1 VAL 195 HA -0.01 0.02 0.40 -0.75 4.13 3.78 1dxfB1 VAL 195 HB 0.00 0.34 0.16 -0.04 2.12 2.57 1dxfB1 VAL 195 HG13 -0.01 -0.07 -0.05 -0.04 0.97 0.80 1dxfB1 VAL 195 HG23 -0.08 -0.01 0.03 -0.04 0.95 0.84 1dxfB1 GLN 196 H 0.02 0.70 -0.04 -0.55 8.47 8.59 1dxfB1 GLN 196 HA 0.16 -0.02 0.32 -0.75 4.36 4.07 1dxfB1 GLN 196 HB2 0.07 0.04 0.02 -0.04 2.15 2.24 1dxfB1 GLN 196 HB3 0.31 -0.01 -0.06 -0.04 2.02 2.21 1dxfB1 GLN 196 HG2 0.06 0.13 -0.18 -0.04 2.40 2.37 1dxfB1 GLN 196 HG3 0.10 0.02 -0.09 -0.04 2.39 2.38 1dxfB1 GLN 196 HE21 0.21 -0.09 -0.11 -0.04 6.97 6.94 1dxfB1 GLN 196 HE22 0.08 0.34 -0.05 -0.04 7.69 8.02 1dxfB1 LYS 197 H -0.00 0.52 -0.39 -0.55 8.42 7.99 1dxfB1 LYS 197 HA -0.06 0.01 0.37 -0.75 4.32 3.89 1dxfB1 LYS 197 HB2 -0.04 0.09 0.13 -0.04 1.87 2.01 1dxfB1 LYS 197 HB3 -0.03 0.15 0.12 -0.04 1.79 1.99 1dxfB1 LYS 197 HG2 -0.05 -0.02 -0.17 -0.04 1.46 1.18 1dxfB1 LYS 197 HG3 -0.05 -0.03 0.03 -0.04 1.46 1.37 1dxfB1 LYS 197 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.58 1dxfB1 LYS 197 HD3 -0.03 0.00 -0.01 -0.04 1.68 1.60 1dxfB1 LYS 197 HE2 -0.05 0.00 -0.02 -0.04 2.99 2.89 1dxfB1 LYS 197 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.88 1dxfB1 ALA 198 H -0.01 0.42 -0.21 -0.55 8.40 8.06 1dxfB1 ALA 198 HA 0.03 0.02 0.45 -0.75 4.34 4.09 1dxfB1 ALA 198 HB3 0.00 0.02 0.07 -0.04 1.41 1.47 1dxfB1 ILE 199 H -0.02 0.56 -0.11 -0.55 8.25 8.13 1dxfB1 ILE 199 HA -0.20 -0.02 0.36 -0.75 4.18 3.56 1dxfB1 ILE 199 HB 0.03 0.15 0.09 -0.04 1.89 2.13 1dxfB1 ILE 199 HG12 -0.19 -0.10 -0.05 -0.04 1.49 1.11 1dxfB1 ILE 199 HG13 -0.06 0.25 -0.02 -0.04 1.21 1.33 1dxfB1 ILE 199 HG23 -0.84 -0.01 -0.11 -0.04 0.93 -0.08 1dxfB1 ILE 199 HD13 -0.11 -0.03 -0.11 -0.04 0.88 0.59 1dxfB1 GLN 200 H 0.00 0.59 -0.19 -0.55 8.47 8.33 1dxfB1 GLN 200 HA -0.09 0.04 0.38 -0.75 4.36 3.94 1dxfB1 GLN 200 HB2 -0.21 0.16 0.17 -0.04 2.15 2.22 1dxfB1 GLN 200 HB3 -0.20 0.02 -0.00 -0.04 2.02 1.80 1dxfB1 GLN 200 HG2 -1.62 -0.02 0.02 -0.04 2.40 0.74 1dxfB1 GLN 200 HG3 -1.06 -0.04 -0.02 -0.04 2.39 1.23 1dxfB1 GLN 200 HE21 -0.43 0.03 -0.00 -0.04 6.97 6.53 1dxfB1 GLN 200 HE22 -1.37 -0.02 -0.01 -0.04 7.69 6.25 1dxfB1 HIS 201 H 0.06 0.50 -0.15 -0.55 8.41 8.28 1dxfB1 HIS 201 HA -0.01 0.01 0.40 -0.75 4.63 4.27 1dxfB1 HIS 201 HB2 -0.03 0.05 0.13 -0.04 3.26 3.37 1dxfB1 HIS 201 HB3 -0.02 0.09 0.24 -0.04 3.20 3.47 1dxfB1 HIS 201 HD2 -0.00 0.00 0.01 -0.04 6.97 6.94 1dxfB1 HIS 201 HE1 0.02 0.07 -0.03 -0.04 7.75 7.77 1dxfB1 ILE 202 H 0.07 0.70 -0.04 -0.55 8.25 8.43 1dxfB1 ILE 202 HA -0.02 -0.02 0.38 -0.75 4.18 3.76 1dxfB1 ILE 202 HB 0.09 0.12 0.11 -0.04 1.89 2.17 1dxfB1 ILE 202 HG12 0.10 -0.06 0.02 -0.04 1.49 1.51 1dxfB1 ILE 202 HG13 0.12 0.20 0.11 -0.04 1.21 1.61 1dxfB1 ILE 202 HG23 0.12 -0.01 -0.12 -0.04 0.93 0.88 1dxfB1 ILE 202 HD13 0.02 -0.05 -0.12 -0.04 0.88 0.70 1dxfB1 PHE 203 H 0.21 0.47 -0.31 -0.55 8.34 8.15 1dxfB1 PHE 203 HA 0.02 -0.00 0.40 -0.75 4.62 4.29 1dxfB1 PHE 203 HB2 0.10 0.20 0.19 -0.04 3.15 3.60 1dxfB1 PHE 203 HB3 0.10 0.05 -0.05 -0.04 3.06 3.11 1dxfB1 PHE 203 HD2 0.17 -0.03 -0.11 -0.04 7.28 7.27 1dxfB1 PHE 203 HE2 -0.07 -0.02 -0.04 -0.04 7.38 7.20 1dxfB1 PHE 203 HZ -0.37 -0.11 -0.20 -0.04 7.32 6.59 1dxfB1 ASN 204 H 0.08 0.47 -0.08 -0.55 8.53 8.46 1dxfB1 ASN 204 HA 0.05 0.08 0.50 -0.75 4.76 4.65 1dxfB1 ASN 204 HB2 -0.06 0.04 0.14 -0.04 2.88 2.96 1dxfB1 ASN 204 HB3 -0.01 -0.05 0.05 -0.04 2.79 2.74 1dxfB1 ASN 204 HD21 -0.06 -0.08 -0.14 -0.04 7.03 6.71 1dxfB1 ASN 204 HD22 -0.00 -0.07 -0.02 -0.04 7.74 7.60 1dxfB1 ARG 205 H -0.12 0.64 -0.02 -0.55 8.46 8.41 1dxfB1 ARG 205 HA 0.02 0.02 0.40 -0.75 4.34 4.02 1dxfB1 ARG 205 HB2 -0.11 0.08 0.02 -0.04 1.90 1.85 1dxfB1 ARG 205 HB3 -0.04 -0.09 -0.02 -0.04 1.80 1.61 1dxfB1 ARG 205 HG2 -0.83 0.25 -0.02 -0.04 1.67 1.03 1dxfB1 ARG 205 HG3 -0.33 -0.11 -0.02 -0.04 1.67 1.17 1dxfB1 ARG 205 HD2 -0.16 -0.04 -0.10 -0.04 3.22 2.88 1dxfB1 ARG 205 HD3 -0.18 -0.05 -0.01 -0.04 3.22 2.93 1dxfB1 ALA 206 H 0.05 0.37 -0.43 -0.55 8.40 7.84 1dxfB1 ALA 206 HA 0.03 0.01 0.48 -0.75 4.34 4.11 1dxfB1 ALA 206 HB3 0.04 0.05 0.07 -0.04 1.41 1.53 1dxfB1 SER 207 H 0.05 0.59 0.05 -0.55 8.46 8.60 1dxfB1 SER 207 HA 0.02 0.07 0.40 -0.75 4.49 4.23 1dxfB1 SER 207 HB2 0.03 0.02 0.15 -0.04 3.95 4.11 1dxfB1 SER 207 HB3 0.04 0.05 0.23 -0.04 3.93 4.21 1dxfB1 ALA 208 H 0.06 0.44 -0.45 -0.55 8.40 7.91 1dxfB1 ALA 208 HA -0.01 -0.04 0.38 -0.75 4.34 3.92 1dxfB1 ALA 208 HB3 0.06 0.04 0.08 -0.04 1.41 1.55 1dxfB1 HIS 209 H 0.19 0.42 -0.46 -0.55 8.41 8.01 1dxfB1 HIS 209 HA -0.01 0.10 0.84 -0.75 4.63 4.81 1dxfB1 HIS 209 HB2 -0.00 0.09 0.06 -0.04 3.26 3.36 1dxfB1 HIS 209 HB3 -0.01 0.04 0.06 -0.04 3.20 3.26 1dxfB1 HIS 209 HD2 -0.01 0.33 -0.00 -0.04 6.97 7.24 1dxfB1 HIS 209 HE1 0.00 -0.12 -0.05 -0.04 7.75 7.54 1dxfB1 GLY 210 H 0.04 0.45 -0.38 -0.55 8.43 7.99 1dxfB1 GLY 210 HA2 0.01 0.00 0.31 -0.51 4.01 3.82 1dxfB1 GLY 210 HA3 0.01 -0.02 0.42 -0.51 4.01 3.91 1dxfB1 LYS 211 H 0.05 0.47 -0.16 -0.55 8.42 8.23 1dxfB1 LYS 211 HA -0.01 0.25 0.87 -0.75 4.32 4.68 1dxfB1 LYS 211 HB2 0.03 -0.12 0.06 -0.04 1.87 1.80 1dxfB1 LYS 211 HB3 0.01 -0.08 -0.08 -0.04 1.79 1.60 1dxfB1 LYS 211 HG2 0.06 0.03 -0.22 -0.04 1.46 1.29 1dxfB1 LYS 211 HG3 0.00 0.03 0.06 -0.04 1.46 1.51 1dxfB1 LYS 211 HD2 -0.03 0.06 0.03 -0.04 1.69 1.71 1dxfB1 LYS 211 HD3 -0.01 0.09 -0.13 -0.04 1.68 1.59 1dxfB1 LYS 211 HE2 -0.01 -0.16 0.02 -0.04 2.99 2.79 1dxfB1 LYS 211 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 1dxfB1 PRO 212 HA 0.01 0.05 0.48 -0.51 4.44 4.48 1dxfB1 PRO 212 HB2 0.11 -0.12 0.07 -0.04 2.28 2.30 1dxfB1 PRO 212 HB3 -0.02 0.13 0.18 -0.04 2.02 2.27 1dxfB1 PRO 212 HG2 -0.16 -0.11 0.20 -0.04 2.03 1.93 1dxfB1 PRO 212 HG3 -0.19 0.04 0.04 -0.04 2.03 1.88 1dxfB1 PRO 212 HD2 -0.07 0.19 0.23 -0.04 3.68 3.98 1dxfB1 PRO 212 HD3 -0.06 0.25 0.16 -0.04 3.65 3.96 1dxfB1 SER 213 H -0.06 0.13 0.30 -0.55 8.46 8.28 1dxfB1 SER 213 HA -0.00 0.31 1.03 -0.75 4.49 5.07 1dxfB1 SER 213 HB2 -0.75 -0.04 0.12 -0.04 3.95 3.24 1dxfB1 SER 213 HB3 -0.25 0.09 0.10 -0.04 3.93 3.83 1dxfB1 GLY 214 H -0.44 0.58 0.46 -0.55 8.43 8.48 1dxfB1 GLY 214 HA2 -0.83 0.15 0.72 -0.51 4.01 3.54 1dxfB1 GLY 214 HA3 -2.12 0.06 0.31 -0.51 4.01 1.75 1dxfB1 ILE 215 H -0.30 0.47 0.36 -0.55 8.25 8.23 1dxfB1 ILE 215 HA -1.29 0.18 0.67 -0.75 4.18 2.98 1dxfB1 ILE 215 HB -0.20 0.13 -0.30 -0.04 1.89 1.48 1dxfB1 ILE 215 HG12 -0.38 -0.05 0.05 -0.04 1.49 1.06 1dxfB1 ILE 215 HG13 -0.47 0.18 0.20 -0.04 1.21 1.08 1dxfB1 ILE 215 HG23 -0.27 -0.01 -0.31 -0.04 0.93 0.31 1dxfB1 ILE 215 HD13 -0.90 -0.01 -0.07 -0.04 0.88 -0.14 1dxfB1 LEU 216 H -0.28 0.25 0.22 -0.55 8.37 8.01 1dxfB1 LEU 216 HA 0.12 0.19 1.04 -0.75 4.35 4.94 1dxfB1 LEU 216 HB2 -0.05 0.02 0.02 -0.04 1.64 1.59 1dxfB1 LEU 216 HB3 -0.17 -0.06 0.21 -0.04 1.64 1.58 1dxfB1 LEU 216 HG -0.22 -0.02 -0.26 -0.04 1.64 1.10 1dxfB1 LEU 216 HD13 -0.12 0.06 -0.08 -0.04 0.93 0.75 1dxfB1 LEU 216 HD23 -0.97 -0.03 -0.04 -0.04 0.89 -0.19 1dxfB1 ALA 217 H 0.05 0.86 0.16 -0.55 8.40 8.93 1dxfB1 ALA 217 HA 0.03 0.11 0.92 -0.75 4.34 4.64 1dxfB1 ALA 217 HB3 0.16 0.01 -0.13 -0.04 1.41 1.41 1dxfB1 PRO 218 HA -0.00 0.20 0.15 -0.51 4.44 4.27 1dxfB1 PRO 218 HB2 -0.03 0.04 -0.03 -0.04 2.28 2.22 1dxfB1 PRO 218 HB3 -0.05 -0.09 0.02 -0.04 2.02 1.85 1dxfB1 PRO 218 HG2 -0.04 0.01 0.03 -0.04 2.03 1.98 1dxfB1 PRO 218 HG3 -0.08 0.02 0.00 -0.04 2.03 1.93 1dxfB1 PRO 218 HD2 -0.04 0.18 0.12 -0.04 3.68 3.91 1dxfB1 PRO 218 HD3 -0.10 0.08 -0.18 -0.04 3.65 3.41 1dxfB1 VAL 219 H -0.01 0.06 -0.26 -0.55 8.24 7.47 1dxfB1 VAL 219 HA -0.02 0.16 0.71 -0.75 4.13 4.23 1dxfB1 VAL 219 HB -0.04 -0.04 0.07 -0.04 2.12 2.07 1dxfB1 VAL 219 HG13 -0.04 -0.04 -0.08 -0.04 0.97 0.77 1dxfB1 VAL 219 HG23 -0.02 0.02 -0.01 -0.04 0.95 0.89 1dxfB1 GLU 220 H -0.01 0.21 0.17 -0.55 8.60 8.42 1dxfB1 GLU 220 HA -0.01 0.18 0.35 -0.75 4.29 4.06 1dxfB1 GLU 220 HB2 0.00 0.09 0.17 -0.04 2.09 2.30 1dxfB1 GLU 220 HB3 -0.02 -0.05 0.13 -0.04 1.99 2.01 1dxfB1 GLU 220 HG2 -0.01 -0.04 -0.16 -0.04 2.34 2.09 1dxfB1 GLU 220 HG3 0.01 0.06 0.04 -0.04 2.34 2.41 1dxfB1 ALA 221 H -0.05 0.12 -0.06 -0.55 8.40 7.87 1dxfB1 ALA 221 HA -0.08 0.11 0.35 -0.75 4.34 3.97 1dxfB1 ALA 221 HB3 -0.07 0.02 0.04 -0.04 1.41 1.36 1dxfB1 ASP 222 H -0.13 0.13 -0.49 -0.55 8.40 7.36 1dxfB1 ASP 222 HA -0.53 0.10 0.51 -0.75 4.63 3.95 1dxfB1 ASP 222 HB2 -0.10 0.11 0.04 -0.04 2.71 2.73 1dxfB1 ASP 222 HB3 -0.28 0.01 -0.03 -0.04 2.70 2.36 1dxfB1 ALA 223 H -0.09 0.43 -0.05 -0.55 8.40 8.14 1dxfB1 ALA 223 HA 0.07 -0.02 0.34 -0.75 4.34 3.98 1dxfB1 ALA 223 HB3 0.03 0.09 0.09 -0.04 1.41 1.57 1dxfB1 ARG 224 H -0.10 0.58 -0.11 -0.55 8.46 8.28 1dxfB1 ARG 224 HA -0.03 0.08 0.39 -0.75 4.34 4.03 1dxfB1 ARG 224 HB2 -0.08 0.04 0.04 -0.04 1.90 1.86 1dxfB1 ARG 224 HB3 -0.04 0.01 -0.00 -0.04 1.80 1.73 1dxfB1 ARG 224 HG2 -0.01 0.01 -0.03 -0.04 1.67 1.60 1dxfB1 ARG 224 HG3 -0.03 0.09 -0.04 -0.04 1.67 1.65 1dxfB1 ARG 224 HD2 -0.02 -0.05 -0.07 -0.04 3.22 3.04 1dxfB1 ARG 224 HD3 -0.01 0.03 -0.03 -0.04 3.22 3.17 1dxfB1 ARG 225 H -0.33 0.30 -0.37 -0.55 8.46 7.51 1dxfB1 ARG 225 HA -0.25 0.05 0.41 -0.75 4.34 3.80 1dxfB1 ARG 225 HB2 -0.39 0.08 0.16 -0.04 1.90 1.71 1dxfB1 ARG 225 HB3 -0.97 0.06 0.19 -0.04 1.80 1.03 1dxfB1 ARG 225 HG2 -1.64 0.00 -0.22 -0.04 1.67 -0.23 1dxfB1 ARG 225 HG3 -0.18 -0.00 0.01 -0.04 1.67 1.46 1dxfB1 ARG 225 HD2 0.17 -0.00 -0.04 -0.04 3.22 3.31 1dxfB1 ARG 225 HD3 -0.17 -0.01 -0.02 -0.04 3.22 2.98 1dxfB1 TYR 226 H -0.66 0.63 -0.09 -0.55 8.29 7.61 1dxfB1 TYR 226 HA -0.57 0.03 0.37 -0.75 4.56 3.64 1dxfB1 TYR 226 HB2 -0.11 0.11 0.02 -0.04 3.06 3.04 1dxfB1 TYR 226 HB3 0.09 -0.04 -0.08 -0.04 2.98 2.91 1dxfB1 TYR 226 HD2 -0.63 -0.00 -0.18 -0.04 7.15 6.30 1dxfB1 TYR 226 HE2 -0.39 -0.05 -0.11 -0.04 6.85 6.25 1dxfB1 LEU 227 H -0.01 0.46 -0.27 -0.55 8.37 8.00 1dxfB1 LEU 227 HA 0.08 0.23 0.48 -0.75 4.35 4.38 1dxfB1 LEU 227 HB2 0.02 0.02 0.13 -0.04 1.64 1.77 1dxfB1 LEU 227 HB3 0.06 -0.01 -0.04 -0.04 1.64 1.61 1dxfB1 LEU 227 HG 0.08 -0.03 -0.04 -0.04 1.64 1.61 1dxfB1 LEU 227 HD13 0.07 -0.04 -0.10 -0.04 0.93 0.82 1dxfB1 LEU 227 HD23 0.09 0.08 -0.01 -0.04 0.89 1.01 1dxfB1 GLU 228 H -0.00 0.42 -0.28 -0.55 8.60 8.19 1dxfB1 GLU 228 HA 0.11 0.02 0.44 -0.75 4.29 4.10 1dxfB1 GLU 228 HB2 0.03 0.24 0.23 -0.04 2.09 2.55 1dxfB1 GLU 228 HB3 0.23 0.06 0.10 -0.04 1.99 2.35 1dxfB1 GLU 228 HG2 0.09 -0.02 0.06 -0.04 2.34 2.42 1dxfB1 GLU 228 HG3 0.09 -0.08 0.01 -0.04 2.34 2.32 1dxfB1 TRP 229 H 0.28 0.29 -0.32 -0.55 7.97 7.67 1dxfB1 TRP 229 HA 0.10 0.02 0.41 -0.75 4.62 4.39 1dxfB1 TRP 229 HB2 0.36 0.09 0.07 -0.04 3.23 3.71 1dxfB1 TRP 229 HB3 0.26 -0.05 0.08 -0.04 3.23 3.47 1dxfB1 TRP 229 HD1 0.06 -0.05 -0.16 -0.04 7.22 7.02 1dxfB1 TRP 229 HE1 -0.00 -0.07 -0.04 -0.04 10.20 10.04 1dxfB1 TRP 229 HE3 -0.09 0.04 -0.10 -0.04 7.59 7.40 1dxfB1 TRP 229 HZ2 -0.03 -0.04 -0.06 -0.04 7.44 7.27 1dxfB1 TRP 229 HZ3 -0.13 -0.04 -0.07 -0.04 7.13 6.85 1dxfB1 TRP 229 HH2 0.01 -0.07 -0.06 -0.04 7.19 7.03 1dxfB1 GLY 230 H 0.22 0.26 -0.79 -0.55 8.43 7.57 1dxfB1 GLY 230 HA2 0.09 0.07 0.21 -0.51 4.01 3.87 1dxfB1 GLY 230 HA3 0.12 0.13 0.79 -0.51 4.01 4.53 1dxfB1 ALA 231 H 0.09 0.42 0.04 -0.55 8.40 8.41 1dxfB1 ALA 231 HA -0.39 -0.02 0.42 -0.75 4.34 3.59 1dxfB1 ALA 231 HB3 -0.32 -0.04 -0.24 -0.04 1.41 0.77 1dxfB1 THR 232 H -0.06 0.23 0.29 -0.55 8.28 8.19 1dxfB1 THR 232 HA 0.06 0.17 0.83 -0.75 4.39 4.70 1dxfB1 THR 232 HB 0.06 0.09 -0.33 -0.04 4.32 4.10 1dxfB1 THR 232 HG23 0.02 0.04 -0.07 -0.04 1.22 1.17 1dxfB1 PHE 233 H 0.27 0.37 0.14 -0.55 8.34 8.56 1dxfB1 PHE 233 HA 0.13 0.35 1.12 -0.75 4.62 5.46 1dxfB1 PHE 233 HB2 -0.73 -0.06 -0.08 -0.04 3.15 2.25 1dxfB1 PHE 233 HB3 -0.32 0.07 -0.03 -0.04 3.06 2.74 1dxfB1 PHE 233 HD2 -0.38 -0.02 -0.14 -0.04 7.28 6.70 1dxfB1 PHE 233 HE2 0.10 0.04 -0.54 -0.04 7.38 6.93 1dxfB1 PHE 233 HZ 0.11 -0.04 -0.83 -0.04 7.32 6.51 1dxfB1 VAL 234 H 0.44 0.59 0.21 -0.55 8.24 8.94 1dxfB1 VAL 234 HA 0.27 0.12 1.05 -0.75 4.13 4.82 1dxfB1 VAL 234 HB 0.20 0.07 -0.01 -0.04 2.12 2.34 1dxfB1 VAL 234 HG13 0.15 -0.03 -0.31 -0.04 0.97 0.74 1dxfB1 VAL 234 HG23 0.04 -0.01 -0.38 -0.04 0.95 0.57 1dxfB1 ALA 235 H 0.38 0.59 0.32 -0.55 8.40 9.14 1dxfB1 ALA 235 HA -0.02 0.21 0.66 -0.75 4.34 4.44 1dxfB1 ALA 235 HB3 0.22 -0.03 0.00 -0.04 1.41 1.56 1dxfB1 VAL 236 H 0.09 0.58 0.26 -0.55 8.24 8.63 1dxfB1 VAL 236 HA 0.08 0.22 0.58 -0.75 4.13 4.25 1dxfB1 VAL 236 HB 0.10 -0.03 0.16 -0.04 2.12 2.31 1dxfB1 VAL 236 HG13 0.15 0.03 -0.05 -0.04 0.97 1.05 1dxfB1 VAL 236 HG23 0.26 0.04 -0.05 -0.04 0.95 1.16 1dxfB1 GLY 237 H 0.01 0.15 -0.39 -0.55 8.43 7.65 1dxfB1 GLY 237 HA2 -0.01 -0.03 0.24 -0.51 4.01 3.70 1dxfB1 GLY 237 HA3 0.01 0.21 0.61 -0.51 4.01 4.33 1dxfB1 SER 238 H 0.01 0.27 0.23 -0.55 8.46 8.41 1dxfB1 SER 238 HA 0.06 0.19 0.93 -0.75 4.49 4.92 1dxfB1 SER 238 HB2 0.14 -0.03 0.02 -0.04 3.95 4.04 1dxfB1 SER 238 HB3 0.04 0.12 -0.10 -0.04 3.93 3.96 1dxfB1 ASP 239 H 0.02 0.58 0.25 -0.55 8.40 8.70 1dxfB1 ASP 239 HA 0.03 0.17 0.47 -0.75 4.63 4.55 1dxfB1 ASP 239 HB2 -0.01 0.08 0.07 -0.04 2.71 2.81 1dxfB1 ASP 239 HB3 -0.03 0.18 0.17 -0.04 2.70 2.98 1dxfB1 LEU 240 H 0.06 0.00 -0.12 -0.55 8.37 7.77 1dxfB1 LEU 240 HA 0.12 0.15 0.38 -0.75 4.35 4.25 1dxfB1 LEU 240 HB2 0.07 -0.05 0.05 -0.04 1.64 1.66 1dxfB1 LEU 240 HB3 0.06 -0.09 0.06 -0.04 1.64 1.63 1dxfB1 LEU 240 HG 0.06 0.03 -0.24 -0.04 1.64 1.45 1dxfB1 LEU 240 HD13 0.09 0.02 -0.02 -0.04 0.93 0.98 1dxfB1 LEU 240 HD23 0.05 0.02 -0.04 -0.04 0.89 0.88 1dxfB1 GLY 241 H 0.05 0.00 -0.16 -0.55 8.43 7.77 1dxfB1 GLY 241 HA2 0.03 0.10 0.41 -0.51 4.01 4.04 1dxfB1 GLY 241 HA3 0.02 0.03 0.30 -0.51 4.01 3.85 1dxfB1 VAL 242 H 0.06 0.50 -0.15 -0.55 8.24 8.11 1dxfB1 VAL 242 HA 0.05 0.07 0.49 -0.75 4.13 3.98 1dxfB1 VAL 242 HB 0.09 0.03 0.19 -0.04 2.12 2.39 1dxfB1 VAL 242 HG13 0.09 0.01 -0.12 -0.04 0.97 0.92 1dxfB1 VAL 242 HG23 0.06 0.00 0.05 -0.04 0.95 1.02 1dxfB1 PHE 243 H 0.21 0.65 -0.01 -0.55 8.34 8.64 1dxfB1 PHE 243 HA 0.02 0.04 0.40 -0.75 4.62 4.32 1dxfB1 PHE 243 HB2 0.01 0.02 0.15 -0.04 3.15 3.30 1dxfB1 PHE 243 HB3 0.01 0.02 0.19 -0.04 3.06 3.24 1dxfB1 PHE 243 HD2 0.01 0.00 -0.02 -0.04 7.28 7.23 1dxfB1 PHE 243 HE2 0.01 0.02 -0.03 -0.04 7.38 7.34 1dxfB1 PHE 243 HZ 0.00 0.02 -0.02 -0.04 7.32 7.29 1dxfB1 ARG 244 H 0.12 0.62 -0.10 -0.55 8.46 8.54 1dxfB1 ARG 244 HA -0.14 0.03 0.43 -0.75 4.34 3.90 1dxfB1 ARG 244 HB2 0.05 -0.00 0.12 -0.04 1.90 2.03 1dxfB1 ARG 244 HB3 0.02 0.01 0.22 -0.04 1.80 2.01 1dxfB1 ARG 244 HG2 0.01 -0.05 -0.02 -0.04 1.67 1.57 1dxfB1 ARG 244 HG3 -0.02 0.02 -0.25 -0.04 1.67 1.38 1dxfB1 ARG 244 HD2 -0.05 -0.02 0.06 -0.04 3.22 3.17 1dxfB1 ARG 244 HD3 0.01 -0.00 0.01 -0.04 3.22 3.20 1dxfB1 SER 245 H -0.01 0.62 -0.07 -0.55 8.46 8.46 1dxfB1 SER 245 HA -0.03 0.00 0.46 -0.75 4.49 4.17 1dxfB1 SER 245 HB2 -0.01 -0.04 0.17 -0.04 3.95 4.04 1dxfB1 SER 245 HB3 0.00 0.10 0.25 -0.04 3.93 4.24 1dxfB1 ALA 246 H -0.04 0.77 -0.03 -0.55 8.40 8.55 1dxfB1 ALA 246 HA -0.02 0.02 0.51 -0.75 4.34 4.09 1dxfB1 ALA 246 HB3 -0.00 0.01 0.10 -0.04 1.41 1.47 1dxfB1 THR 247 H -0.24 0.57 -0.14 -0.55 8.28 7.92 1dxfB1 THR 247 HA -0.13 0.06 0.57 -0.75 4.39 4.13 1dxfB1 THR 247 HB -0.25 -0.05 0.07 -0.04 4.32 4.04 1dxfB1 THR 247 HG23 -0.78 0.02 0.06 -0.04 1.22 0.48 1dxfB1 GLN 248 H -0.10 0.42 -0.15 -0.55 8.47 8.09 1dxfB1 GLN 248 HA -0.04 0.04 0.49 -0.75 4.36 4.09 1dxfB1 GLN 248 HB2 -0.05 0.09 0.15 -0.04 2.15 2.30 1dxfB1 GLN 248 HB3 -0.04 0.08 0.18 -0.04 2.02 2.21 1dxfB1 GLN 248 HG2 -0.02 -0.03 0.00 -0.04 2.40 2.31 1dxfB1 GLN 248 HG3 -0.02 -0.02 -0.12 -0.04 2.39 2.19 1dxfB1 GLN 248 HE21 -0.01 0.02 0.04 -0.04 6.97 6.98 1dxfB1 GLN 248 HE22 -0.01 -0.06 0.10 -0.04 7.69 7.68 1dxfB1 LYS 249 H -0.03 0.54 -0.09 -0.55 8.42 8.28 1dxfB1 LYS 249 HA -0.00 -0.00 0.42 -0.75 4.32 3.98 1dxfB1 LYS 249 HB2 -0.01 0.13 0.24 -0.04 1.87 2.18 1dxfB1 LYS 249 HB3 0.01 -0.01 -0.04 -0.04 1.79 1.71 1dxfB1 LYS 249 HG2 -0.00 -0.03 0.02 -0.04 1.46 1.41 1dxfB1 LYS 249 HG3 -0.01 -0.05 0.05 -0.04 1.46 1.42 1dxfB1 LYS 249 HD2 -0.01 -0.09 0.02 -0.04 1.69 1.56 1dxfB1 LYS 249 HD3 -0.02 0.47 0.15 -0.04 1.68 2.24 1dxfB1 LYS 249 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1dxfB1 LYS 249 HE3 -0.01 -0.05 0.03 -0.04 2.99 2.92 1dxfB1 LEU 250 H -0.00 0.49 -0.18 -0.55 8.37 8.13 1dxfB1 LEU 250 HA 0.12 0.01 0.38 -0.75 4.35 4.11 1dxfB1 LEU 250 HB2 0.03 0.04 0.14 -0.04 1.64 1.80 1dxfB1 LEU 250 HB3 -0.00 0.06 0.14 -0.04 1.64 1.80 1dxfB1 LEU 250 HG 0.02 0.01 -0.23 -0.04 1.64 1.40 1dxfB1 LEU 250 HD13 0.15 -0.01 0.02 -0.04 0.93 1.05 1dxfB1 LEU 250 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 1dxfB1 ALA 251 H 0.01 0.41 -0.31 -0.55 8.40 7.97 1dxfB1 ALA 251 HA 0.06 0.01 0.41 -0.75 4.34 4.07 1dxfB1 ALA 251 HB3 0.00 0.03 0.13 -0.04 1.41 1.52 1dxfB1 ASP 252 H 0.03 0.58 -0.11 -0.55 8.40 8.35 1dxfB1 ASP 252 HA 0.02 0.09 0.32 -0.75 4.63 4.31 1dxfB1 ASP 252 HB2 0.00 0.09 0.20 -0.04 2.71 2.96 1dxfB1 ASP 252 HB3 -0.00 -0.07 -0.04 -0.04 2.70 2.54 1dxfB1 THR 253 H 0.03 0.62 -0.06 -0.55 8.28 8.32 1dxfB1 THR 253 HA -0.10 -0.03 0.28 -0.75 4.39 3.78 1dxfB1 THR 253 HB -0.26 -0.06 0.11 -0.04 4.32 4.07 1dxfB1 THR 253 HG23 -0.03 0.12 0.06 -0.04 1.22 1.33 1dxfB1 PHE 254 H 0.18 0.27 -0.80 -0.55 8.34 7.44 1dxfB1 PHE 254 HA -0.01 0.15 1.00 -0.75 4.62 5.01 1dxfB1 PHE 254 HB2 -0.01 0.12 0.03 -0.04 3.15 3.25 1dxfB1 PHE 254 HB3 -0.01 -0.08 0.09 -0.04 3.06 3.02 1dxfB1 PHE 254 HD2 -0.01 0.18 0.01 -0.04 7.28 7.43 1dxfB1 PHE 254 HE2 -0.00 -0.04 -0.01 -0.04 7.38 7.28 1dxfB1 PHE 254 HZ -0.00 -0.04 -0.02 -0.04 7.32 7.21 1dxfB1 LYS 255 H 0.09 0.39 0.03 -0.55 8.42 8.38 1dxfB1 LYS 255 HA 0.05 0.13 0.92 -0.75 4.32 4.67 1dxfB1 LYS 255 HB2 0.05 0.10 0.14 -0.04 1.87 2.11 1dxfB1 LYS 255 HB3 0.03 -0.07 0.18 -0.04 1.79 1.88 1dxfB1 LYS 255 HG2 0.07 0.09 -0.18 -0.04 1.46 1.41 1dxfB1 LYS 255 HG3 0.05 0.01 -0.03 -0.04 1.46 1.45 1dxfB1 LYS 255 HD2 0.02 -0.01 0.03 -0.04 1.69 1.69 1dxfB1 LYS 255 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.62 1dxfB1 LYS 255 HE2 0.01 -0.01 0.01 -0.04 2.99 2.97 1dxfB1 LYS 255 HE3 0.02 0.01 0.04 -0.04 2.99 3.01 1dxfB1 LYS 256 H 0.01 0.14 -0.26 -0.55 8.42 7.76 1dxfB1 LYS 256 HA 0.00 0.06 0.28 -0.75 4.32 3.91 1dxfB1 LYS 256 HB2 0.00 0.18 -0.42 -0.04 1.87 1.59 1dxfB1 LYS 256 HB3 -0.01 -0.02 -0.05 -0.04 1.79 1.67 1dxfB1 LYS 256 HG2 -0.01 -0.06 -0.00 -0.04 1.46 1.35 1dxfB1 LYS 256 HG3 -0.01 -0.06 0.05 -0.04 1.46 1.40 1dxfB1 LYS 256 HD2 -0.00 -0.10 0.06 -0.04 1.69 1.61 1dxfB1 LYS 256 HD3 0.00 0.07 0.22 -0.04 1.68 1.93 1dxfB1 LYS 256 HE2 0.01 0.22 0.07 -0.04 2.99 3.25 1dxfB1 LYS 256 HE3 0.00 -0.11 0.03 -0.04 2.99 2.86