============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. PHE 16 1.000 8.009 16.762 16.760 -99.200 -91.000 TYR 21 0.840 16.788 7.653 24.424 -99.200 -91.000 PHE 23 1.000 15.194 6.098 12.616 -99.200 -91.000 PHE 51 1.000 10.859 3.843 16.882 -99.200 -91.000 HIS 53 0.900 5.707 -2.263 10.331 -99.200 -91.000 PHE 57 1.000 16.185 -3.958 5.539 -99.200 -91.000 TRP 65 1.040 7.454 -4.347 25.157 -99.200 -91.000 TRP6 65 1.020 9.611 -5.215 25.600 -99.200 -91.000 HIS 66 0.900 1.766 1.322 24.136 -99.200 -91.000 TYR 69 0.840 4.005 4.772 34.041 -99.200 -91.000 PHE 103 1.000 9.023 15.000 34.558 -99.200 -91.000 PHE 115 1.000 13.526 2.676 37.767 -99.200 -91.000 PHE 119 1.000 12.879 7.795 37.753 -99.200 -91.000 TYR 131 0.840 15.744 19.924 44.200 -99.200 -91.000 TRP 134 1.040 17.183 13.385 44.609 -99.200 -91.000 TRP6 134 1.020 17.406 15.299 45.954 -99.200 -91.000 PHE 136 1.000 7.385 15.649 42.469 -99.200 -91.000 HIS 141 0.900 22.998 13.083 45.821 -99.200 -91.000 PHE 156 1.000 31.928 26.880 23.940 -99.200 -91.000 PHE 158 1.000 28.587 22.178 13.818 -99.200 -91.000 TYR 163 0.840 37.342 31.216 15.132 -99.200 -91.000 PHE 164 1.000 39.554 27.721 17.122 -99.200 -91.000 HIS 172 0.900 39.325 17.795 23.874 -99.200 -91.000 TYR 174 0.840 33.901 20.371 30.625 -99.200 -91.000 HIS 179 0.900 19.550 22.827 27.764 -99.200 -91.000 TRP 187 1.040 34.852 31.784 26.358 -99.200 -91.000 TRP6 187 1.020 35.010 30.794 24.223 -99.200 -91.000 TYR 191 0.840 42.402 22.768 28.020 -99.200 -91.000 PHE 216 1.000 27.700 31.639 26.025 -99.200 -91.000 TYR 224 0.840 15.468 30.919 23.385 -99.200 -91.000 TYR 234 0.840 12.790 16.973 16.116 -99.200 -91.000 TYR 235 0.840 16.279 14.918 13.501 -99.200 -91.000 HIS 250 0.900 27.768 0.409 26.025 -99.200 -91.000 TYR 261 0.840 21.266 17.598 45.695 -99.200 -91.000 TYR 266 0.840 31.623 23.105 40.127 -99.200 -91.000 TYR 272 0.840 19.438 16.741 40.970 -99.200 -91.000 PHE 300 1.000 28.030 26.550 38.774 -99.200 -91.000 HIS 301 0.900 26.092 32.811 43.304 -99.200 -91.000 HIS 302 0.900 22.723 35.524 36.808 -99.200 -91.000 PHE 315 1.000 10.068 20.666 43.873 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ldnD1 MET 15 HA 0.03 0.02 0.05 -0.75 4.52 3.86 1ldnD1 MET 15 HB2 0.04 -0.26 -0.76 -0.04 2.15 1.13 1ldnD1 MET 15 HB3 0.02 -0.10 -0.38 -0.04 2.03 1.53 1ldnD1 MET 15 HG2 0.02 0.02 -0.15 -0.04 2.63 2.47 1ldnD1 MET 15 HG3 0.02 0.02 -0.24 -0.04 2.56 2.32 1ldnD1 MET 15 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.04 1ldnD1 LYS 16 H 0.04 0.15 0.03 -0.55 8.42 8.09 1ldnD1 LYS 16 HA 0.12 0.26 0.40 -0.75 4.32 4.34 1ldnD1 LYS 16 HB2 0.05 -0.04 0.02 -0.04 1.87 1.85 1ldnD1 LYS 16 HB3 0.10 -0.06 0.05 -0.04 1.79 1.84 1ldnD1 LYS 16 HG2 0.05 -0.09 -0.21 -0.04 1.46 1.17 1ldnD1 LYS 16 HG3 0.06 0.73 0.28 -0.04 1.46 2.49 1ldnD1 LYS 16 HD2 0.04 -0.10 -0.25 -0.04 1.69 1.34 1ldnD1 LYS 16 HD3 0.03 -0.09 -0.08 -0.04 1.68 1.50 1ldnD1 LYS 16 HE2 0.02 -0.07 -0.20 -0.04 2.99 2.70 1ldnD1 LYS 16 HE3 0.02 0.17 0.11 -0.04 2.99 3.25 1ldnD1 ASN 17 H 0.03 -0.11 -0.12 -0.55 8.53 7.78 1ldnD1 ASN 17 HA -0.04 0.19 0.76 -0.75 4.76 4.91 1ldnD1 ASN 17 HB2 -0.02 -0.05 -0.03 -0.04 2.88 2.74 1ldnD1 ASN 17 HB3 -0.03 0.05 0.10 -0.04 2.79 2.88 1ldnD1 ASN 17 HD21 -0.17 -0.01 -0.06 -0.04 7.03 6.75 1ldnD1 ASN 17 HD22 -0.06 -0.04 -0.26 -0.04 7.74 7.34 1ldnD1 ASN 18 H 0.09 0.26 -0.46 -0.55 8.53 7.87 1ldnD1 ASN 18 HA 0.10 -0.01 0.18 -0.75 4.76 4.28 1ldnD1 ASN 18 HB2 0.02 0.08 0.07 -0.04 2.88 3.00 1ldnD1 ASN 18 HB3 0.06 0.03 -0.01 -0.04 2.79 2.84 1ldnD1 ASN 18 HD21 -0.13 -0.02 -0.07 -0.04 7.03 6.77 1ldnD1 ASN 18 HD22 0.03 0.02 -0.06 -0.04 7.74 7.69 1ldnD1 GLY 19 H 0.06 -0.33 0.01 -0.55 8.43 7.63 1ldnD1 GLY 19 HA2 0.03 0.04 0.32 -0.51 4.01 3.89 1ldnD1 GLY 19 HA3 0.02 0.06 0.39 -0.51 4.01 3.98 1ldnD1 GLY 20 H 0.06 -0.45 0.10 -0.55 8.43 7.59 1ldnD1 GLY 20 HA2 0.03 0.20 0.77 -0.51 4.01 4.51 1ldnD1 GLY 20 HA3 0.04 0.17 0.39 -0.51 4.01 4.10 1ldnD1 ALA 21 H 0.03 0.19 0.16 -0.55 8.40 8.23 1ldnD1 ALA 21 HA 0.02 0.17 0.72 -0.75 4.34 4.50 1ldnD1 ALA 21 HB3 0.02 0.01 0.20 -0.04 1.41 1.61 1ldnD1 ARG 22 H 0.02 0.37 0.19 -0.55 8.46 8.49 1ldnD1 ARG 22 HA -0.05 0.34 0.96 -0.75 4.34 4.84 1ldnD1 ARG 22 HB2 0.02 -0.03 -0.03 -0.04 1.90 1.82 1ldnD1 ARG 22 HB3 0.04 0.13 0.02 -0.04 1.80 1.95 1ldnD1 ARG 22 HG2 0.03 0.14 -0.07 -0.04 1.67 1.73 1ldnD1 ARG 22 HG3 -0.04 -0.10 -0.26 -0.04 1.67 1.22 1ldnD1 ARG 22 HD2 -0.01 0.24 -0.09 -0.04 3.22 3.32 1ldnD1 ARG 22 HD3 -0.16 -0.09 -0.20 -0.04 3.22 2.73 1ldnD1 VAL 23 H -0.10 0.67 0.35 -0.55 8.24 8.61 1ldnD1 VAL 23 HA -0.03 0.12 0.85 -0.75 4.13 4.31 1ldnD1 VAL 23 HB -0.07 0.09 0.19 -0.04 2.12 2.29 1ldnD1 VAL 23 HG13 0.05 -0.03 -0.19 -0.04 0.97 0.75 1ldnD1 VAL 23 HG23 0.01 -0.00 -0.09 -0.04 0.95 0.83 1ldnD1 VAL 24 H -0.09 0.66 0.31 -0.55 8.24 8.57 1ldnD1 VAL 24 HA -0.19 0.08 1.02 -0.75 4.13 4.29 1ldnD1 VAL 24 HB -0.19 0.08 0.15 -0.04 2.12 2.12 1ldnD1 VAL 24 HG13 -0.19 -0.04 -0.32 -0.04 0.97 0.38 1ldnD1 VAL 24 HG23 -0.18 -0.01 -0.25 -0.04 0.95 0.48 1ldnD1 VAL 25 H -0.12 0.94 0.32 -0.55 8.24 8.84 1ldnD1 VAL 25 HA -0.01 0.30 0.94 -0.75 4.13 4.61 1ldnD1 VAL 25 HB -0.01 0.02 0.13 -0.04 2.12 2.22 1ldnD1 VAL 25 HG13 0.09 -0.03 -0.29 -0.04 0.97 0.70 1ldnD1 VAL 25 HG23 0.20 0.01 -0.17 -0.04 0.95 0.95 1ldnD1 ILE 26 H -0.04 0.84 0.37 -0.55 8.25 8.87 1ldnD1 ILE 26 HA -0.08 0.23 0.82 -0.75 4.18 4.40 1ldnD1 ILE 26 HB -0.05 -0.06 0.12 -0.04 1.89 1.87 1ldnD1 ILE 26 HG12 -0.17 -0.01 -0.20 -0.04 1.49 1.07 1ldnD1 ILE 26 HG13 -0.08 0.13 -0.17 -0.04 1.21 1.04 1ldnD1 ILE 26 HG23 -0.02 -0.03 -0.10 -0.04 0.93 0.74 1ldnD1 ILE 26 HD13 0.14 0.01 -0.11 -0.04 0.88 0.88 1ldnD1 GLY 27 H -0.03 0.66 0.26 -0.55 8.43 8.78 1ldnD1 GLY 27 HA2 -0.01 -0.10 0.38 -0.51 4.01 3.77 1ldnD1 GLY 27 HA3 0.00 0.05 0.32 -0.51 4.01 3.87 1ldnD1 ALA 28 H -0.03 0.07 0.07 -0.55 8.40 7.96 1ldnD1 ALA 28 HA 0.02 0.12 0.66 -0.75 4.34 4.38 1ldnD1 ALA 28 HB3 0.00 0.04 0.01 -0.04 1.41 1.41 1ldnD1 GLY 29 H -0.04 0.19 -0.28 -0.55 8.43 7.75 1ldnD1 GLY 29 HA2 -0.27 0.29 0.78 -0.51 4.01 4.30 1ldnD1 GLY 29 HA3 -0.23 0.03 0.35 -0.51 4.01 3.65 1ldnD1 PHE 30 H -0.63 0.20 0.11 -0.55 8.34 7.47 1ldnD1 PHE 30 HA -0.34 0.14 0.28 -0.75 4.62 3.94 1ldnD1 PHE 30 HB2 -0.33 -0.03 0.06 -0.04 3.15 2.81 1ldnD1 PHE 30 HB3 -1.64 0.03 -0.13 -0.04 3.06 1.29 1ldnD1 PHE 30 HD2 -0.36 -0.01 -0.01 -0.04 7.28 6.87 1ldnD1 PHE 30 HE2 -0.11 0.05 -0.02 -0.04 7.38 7.26 1ldnD1 PHE 30 HZ -0.08 0.06 -0.00 -0.04 7.32 7.26 1ldnD1 VAL 31 H 0.10 0.11 -0.07 -0.55 8.24 7.83 1ldnD1 VAL 31 HA 0.20 0.09 0.53 -0.75 4.13 4.20 1ldnD1 VAL 31 HB 0.08 0.02 0.12 -0.04 2.12 2.30 1ldnD1 VAL 31 HG13 0.07 0.00 -0.11 -0.04 0.97 0.89 1ldnD1 VAL 31 HG23 0.15 -0.01 0.11 -0.04 0.95 1.16 1ldnD1 GLY 32 H 0.05 -0.04 -0.24 -0.55 8.43 7.66 1ldnD1 GLY 32 HA2 0.12 0.07 0.27 -0.51 4.01 3.96 1ldnD1 GLY 32 HA3 0.06 0.08 0.41 -0.51 4.01 4.05 1ldnD1 ALA 33 H 0.07 0.60 -0.16 -0.55 8.40 8.36 1ldnD1 ALA 33 HA 0.26 0.02 0.33 -0.75 4.34 4.20 1ldnD1 ALA 33 HB3 0.10 0.03 -0.07 -0.04 1.41 1.44 1ldnD1 SER 34 H 0.18 0.46 -0.36 -0.55 8.46 8.19 1ldnD1 SER 34 HA 0.35 0.02 0.39 -0.75 4.49 4.50 1ldnD1 SER 34 HB2 0.30 0.12 0.17 -0.04 3.95 4.49 1ldnD1 SER 34 HB3 0.44 -0.08 0.01 -0.04 3.93 4.25 1ldnD1 TYR 35 H 0.29 0.59 -0.16 -0.55 8.29 8.46 1ldnD1 TYR 35 HA 0.09 -0.05 0.40 -0.75 4.56 4.24 1ldnD1 TYR 35 HB2 0.06 -0.09 0.10 -0.04 3.06 3.08 1ldnD1 TYR 35 HB3 0.05 0.42 0.25 -0.04 2.98 3.65 1ldnD1 TYR 35 HD2 0.01 0.03 -0.05 -0.04 7.15 7.10 1ldnD1 TYR 35 HE2 -0.03 0.00 -0.32 -0.04 6.85 6.47 1ldnD1 VAL 36 H 0.07 0.44 -0.15 -0.55 8.24 8.04 1ldnD1 VAL 36 HA -0.45 -0.02 0.30 -0.75 4.13 3.21 1ldnD1 VAL 36 HB -0.09 0.08 0.11 -0.04 2.12 2.18 1ldnD1 VAL 36 HG13 -1.26 0.00 -0.19 -0.04 0.97 -0.53 1ldnD1 VAL 36 HG23 -0.18 -0.01 -0.09 -0.04 0.95 0.63 1ldnD1 PHE 37 H 0.31 0.59 -0.07 -0.55 8.34 8.62 1ldnD1 PHE 37 HA 0.07 0.02 0.39 -0.75 4.62 4.34 1ldnD1 PHE 37 HB2 0.40 0.02 0.09 -0.04 3.15 3.62 1ldnD1 PHE 37 HB3 0.19 0.01 0.09 -0.04 3.06 3.31 1ldnD1 PHE 37 HD2 0.26 -0.02 -0.03 -0.04 7.28 7.44 1ldnD1 PHE 37 HE2 0.10 0.02 -0.04 -0.04 7.38 7.41 1ldnD1 PHE 37 HZ 0.07 0.03 -0.04 -0.04 7.32 7.34 1ldnD1 ALA 38 H 0.09 0.66 -0.19 -0.55 8.40 8.42 1ldnD1 ALA 38 HA -0.07 0.03 0.40 -0.75 4.34 3.95 1ldnD1 ALA 38 HB3 0.05 0.02 -0.01 -0.04 1.41 1.43 1ldnD1 LEU 39 H -0.21 0.48 -0.14 -0.55 8.37 7.96 1ldnD1 LEU 39 HA -0.12 0.06 0.52 -0.75 4.35 4.06 1ldnD1 LEU 39 HB2 -0.37 0.22 0.17 -0.04 1.64 1.62 1ldnD1 LEU 39 HB3 -0.23 -0.08 -0.00 -0.04 1.64 1.28 1ldnD1 LEU 39 HG -0.65 0.06 -0.07 -0.04 1.64 0.94 1ldnD1 LEU 39 HD13 -0.44 -0.02 -0.09 -0.04 0.93 0.33 1ldnD1 LEU 39 HD23 -0.09 -0.02 -0.03 -0.04 0.89 0.71 1ldnD1 MET 40 H -0.17 0.42 -0.11 -0.55 8.47 8.06 1ldnD1 MET 40 HA -0.10 0.10 0.41 -0.75 4.52 4.17 1ldnD1 MET 40 HB2 -0.14 -0.04 0.03 -0.04 2.15 1.96 1ldnD1 MET 40 HB3 -0.12 0.09 0.13 -0.04 2.03 2.10 1ldnD1 MET 40 HG2 -0.05 0.03 -0.30 -0.04 2.63 2.27 1ldnD1 MET 40 HG3 -0.02 0.05 -0.00 -0.04 2.56 2.55 1ldnD1 MET 40 HE3 0.15 0.02 -0.09 -0.04 2.10 2.13 1ldnD1 ASN 41 H -0.20 0.40 -0.11 -0.55 8.53 8.06 1ldnD1 ASN 41 HA -0.14 0.08 0.50 -0.75 4.76 4.45 1ldnD1 ASN 41 HB2 -0.27 0.06 0.17 -0.04 2.88 2.79 1ldnD1 ASN 41 HB3 -0.18 -0.03 -0.03 -0.04 2.79 2.51 1ldnD1 ASN 41 HD21 -1.42 -0.07 -0.02 -0.04 7.03 5.49 1ldnD1 ASN 41 HD22 -1.35 0.22 0.04 -0.04 7.74 6.62 1ldnD1 GLN 42 H -0.10 0.19 -0.41 -0.55 8.47 7.61 1ldnD1 GLN 42 HA -0.03 0.06 0.52 -0.75 4.36 4.15 1ldnD1 GLN 42 HB2 -0.05 0.22 0.21 -0.04 2.15 2.48 1ldnD1 GLN 42 HB3 -0.01 -0.04 -0.08 -0.04 2.02 1.86 1ldnD1 GLN 42 HG2 -0.02 -0.01 -0.00 -0.04 2.40 2.33 1ldnD1 GLN 42 HG3 -0.04 -0.03 0.01 -0.04 2.39 2.30 1ldnD1 GLN 42 HE21 0.02 -0.07 -0.07 -0.04 6.97 6.81 1ldnD1 GLN 42 HE22 -0.00 -0.01 -0.04 -0.04 7.69 7.59 1ldnD1 GLY 43 H -0.06 0.17 -0.37 -0.55 8.43 7.63 1ldnD1 GLY 43 HA2 -0.03 0.01 0.28 -0.51 4.01 3.77 1ldnD1 GLY 43 HA3 -0.01 0.01 0.30 -0.51 4.01 3.80 1ldnD1 ILE 44 H -0.05 0.27 0.09 -0.55 8.25 8.02 1ldnD1 ILE 44 HA 0.07 0.21 0.76 -0.75 4.18 4.47 1ldnD1 ILE 44 HB -0.05 -0.11 0.09 -0.04 1.89 1.78 1ldnD1 ILE 44 HG12 0.06 -0.00 -0.08 -0.04 1.49 1.43 1ldnD1 ILE 44 HG13 0.04 0.14 -0.38 -0.04 1.21 0.97 1ldnD1 ILE 44 HG23 -0.05 -0.02 -0.22 -0.04 0.93 0.60 1ldnD1 ILE 44 HD13 0.00 -0.01 -0.08 -0.04 0.88 0.76 1ldnD1 ALA 45 H -0.07 -0.03 0.01 -0.55 8.40 7.77 1ldnD1 ALA 45 HA -0.01 0.21 0.84 -0.75 4.34 4.64 1ldnD1 ALA 45 HB3 -0.07 0.03 0.06 -0.04 1.41 1.39 1ldnD1 ASP 46 H 0.00 0.43 0.41 -0.55 8.40 8.70 1ldnD1 ASP 46 HA 0.02 0.23 0.70 -0.75 4.63 4.83 1ldnD1 ASP 46 HB2 0.04 -0.22 0.16 -0.04 2.71 2.64 1ldnD1 ASP 46 HB3 0.05 0.12 -0.33 -0.04 2.70 2.50 1ldnD1 GLU 47 H -0.00 0.64 0.31 -0.55 8.60 9.00 1ldnD1 GLU 47 HA 0.09 0.24 0.89 -0.75 4.29 4.75 1ldnD1 GLU 47 HB2 0.04 -0.12 0.03 -0.04 2.09 1.99 1ldnD1 GLU 47 HB3 -0.00 0.02 0.07 -0.04 1.99 2.04 1ldnD1 GLU 47 HG2 0.43 0.27 0.13 -0.04 2.34 3.13 1ldnD1 GLU 47 HG3 0.15 -0.01 -0.37 -0.04 2.34 2.07 1ldnD1 ILE 48 H -0.32 0.73 0.30 -0.55 8.25 8.41 1ldnD1 ILE 48 HA -0.26 0.31 0.93 -0.75 4.18 4.40 1ldnD1 ILE 48 HB -0.23 -0.02 0.03 -0.04 1.89 1.63 1ldnD1 ILE 48 HG12 -0.16 0.15 -0.21 -0.04 1.49 1.23 1ldnD1 ILE 48 HG13 -0.15 0.05 -0.39 -0.04 1.21 0.68 1ldnD1 ILE 48 HG23 -0.26 -0.03 -0.17 -0.04 0.93 0.42 1ldnD1 ILE 48 HD13 -0.25 -0.03 -0.08 -0.04 0.88 0.48 1ldnD1 VAL 49 H -0.36 0.49 0.38 -0.55 8.24 8.20 1ldnD1 VAL 49 HA -0.75 0.37 0.90 -0.75 4.13 3.89 1ldnD1 VAL 49 HB -0.36 -0.09 0.08 -0.04 2.12 1.71 1ldnD1 VAL 49 HG13 -0.36 -0.00 -0.17 -0.04 0.97 0.40 1ldnD1 VAL 49 HG23 -0.86 0.03 -0.14 -0.04 0.95 -0.07 1ldnD1 LEU 50 H -0.21 0.46 0.41 -0.55 8.37 8.48 1ldnD1 LEU 50 HA -0.07 0.28 1.01 -0.75 4.35 4.81 1ldnD1 LEU 50 HB2 0.06 0.01 0.13 -0.04 1.64 1.79 1ldnD1 LEU 50 HB3 0.02 -0.09 0.03 -0.04 1.64 1.56 1ldnD1 LEU 50 HG 0.02 0.07 -0.10 -0.04 1.64 1.59 1ldnD1 LEU 50 HD13 0.23 0.00 -0.10 -0.04 0.93 1.02 1ldnD1 LEU 50 HD23 -0.13 -0.02 -0.39 -0.04 0.89 0.31 1ldnD1 ILE 51 H -0.07 0.79 0.29 -0.55 8.25 8.71 1ldnD1 ILE 51 HA -0.03 0.21 0.69 -0.75 4.18 4.31 1ldnD1 ILE 51 HB -0.21 -0.05 0.04 -0.04 1.89 1.63 1ldnD1 ILE 51 HG12 -0.26 0.03 -0.52 -0.04 1.49 0.70 1ldnD1 ILE 51 HG13 -0.22 0.01 -0.55 -0.04 1.21 0.41 1ldnD1 ILE 51 HG23 -0.55 0.01 -0.14 -0.04 0.93 0.20 1ldnD1 ILE 51 HD13 -0.46 0.01 -0.36 -0.04 0.88 0.03 1ldnD1 ASP 52 H 0.03 0.49 0.13 -0.55 8.40 8.50 1ldnD1 ASP 52 HA -0.02 -0.03 0.56 -0.75 4.63 4.39 1ldnD1 ASP 52 HB2 -0.03 0.00 0.01 -0.04 2.71 2.65 1ldnD1 ASP 52 HB3 -0.04 0.11 -0.14 -0.04 2.70 2.59 1ldnD1 ALA 53 H -0.00 0.10 0.14 -0.55 8.40 8.08 1ldnD1 ALA 53 HA 0.02 0.17 0.47 -0.75 4.34 4.24 1ldnD1 ALA 53 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 1ldnD1 ASN 54 H -0.03 0.02 -0.11 -0.55 8.53 7.86 1ldnD1 ASN 54 HA -0.03 0.21 0.61 -0.75 4.76 4.79 1ldnD1 ASN 54 HB2 -0.04 0.10 0.10 -0.04 2.88 3.00 1ldnD1 ASN 54 HB3 -0.06 -0.03 0.19 -0.04 2.79 2.84 1ldnD1 ASN 54 HD21 -0.06 0.10 0.01 -0.04 7.03 7.04 1ldnD1 ASN 54 HD22 -0.07 0.06 0.06 -0.04 7.74 7.74 1ldnD1 GLU 55 H -0.03 0.62 0.13 -0.55 8.60 8.77 1ldnD1 GLU 55 HA -0.16 0.09 0.30 -0.75 4.29 3.77 1ldnD1 GLU 55 HB2 -0.03 -0.05 0.17 -0.04 2.09 2.13 1ldnD1 GLU 55 HB3 -0.07 0.05 -0.03 -0.04 1.99 1.89 1ldnD1 GLU 55 HG2 0.08 0.07 0.13 -0.04 2.34 2.58 1ldnD1 GLU 55 HG3 0.04 0.05 0.15 -0.04 2.34 2.53 1ldnD1 SER 56 H -0.08 0.10 -0.28 -0.55 8.46 7.65 1ldnD1 SER 56 HA -0.09 0.11 0.33 -0.75 4.49 4.08 1ldnD1 SER 56 HB2 -0.06 -0.08 0.04 -0.04 3.95 3.81 1ldnD1 SER 56 HB3 -0.06 0.05 -0.10 -0.04 3.93 3.78 1ldnD1 LYS 57 H -0.09 0.13 -0.20 -0.55 8.42 7.70 1ldnD1 LYS 57 HA -0.10 0.03 0.46 -0.75 4.32 3.97 1ldnD1 LYS 57 HB2 -0.09 -0.06 0.16 -0.04 1.87 1.84 1ldnD1 LYS 57 HB3 -0.09 -0.03 0.18 -0.04 1.79 1.81 1ldnD1 LYS 57 HG2 -0.13 -0.06 0.03 -0.04 1.46 1.27 1ldnD1 LYS 57 HG3 -0.10 0.09 -0.04 -0.04 1.46 1.38 1ldnD1 LYS 57 HD2 -0.11 -0.05 0.09 -0.04 1.69 1.58 1ldnD1 LYS 57 HD3 -0.11 -0.01 0.05 -0.04 1.68 1.56 1ldnD1 LYS 57 HE2 -0.14 0.03 0.00 -0.04 2.99 2.83 1ldnD1 LYS 57 HE3 -0.21 -0.05 0.02 -0.04 2.99 2.71 1ldnD1 ALA 58 H -0.13 0.33 -0.13 -0.55 8.40 7.92 1ldnD1 ALA 58 HA -0.05 -0.06 0.19 -0.75 4.34 3.67 1ldnD1 ALA 58 HB3 -0.23 0.04 -0.03 -0.04 1.41 1.15 1ldnD1 ILE 59 H -0.24 0.38 -0.47 -0.55 8.25 7.37 1ldnD1 ILE 59 HA -0.07 0.01 0.57 -0.75 4.18 3.94 1ldnD1 ILE 59 HB -0.11 0.01 0.22 -0.04 1.89 1.96 1ldnD1 ILE 59 HG12 -0.10 -0.01 -0.02 -0.04 1.49 1.31 1ldnD1 ILE 59 HG13 -0.62 0.13 0.01 -0.04 1.21 0.70 1ldnD1 ILE 59 HG23 -0.02 -0.01 -0.10 -0.04 0.93 0.76 1ldnD1 ILE 59 HD13 -0.11 -0.08 -0.45 -0.04 0.88 0.20 1ldnD1 GLY 60 H -0.09 0.75 0.25 -0.55 8.43 8.79 1ldnD1 GLY 60 HA2 -0.06 0.04 0.51 -0.51 4.01 3.98 1ldnD1 GLY 60 HA3 -0.08 0.03 0.39 -0.51 4.01 3.85 1ldnD1 ASP 61 H -0.11 0.47 0.03 -0.55 8.40 8.24 1ldnD1 ASP 61 HA -0.31 -0.01 0.29 -0.75 4.63 3.84 1ldnD1 ASP 61 HB2 -0.05 0.16 -0.07 -0.04 2.71 2.71 1ldnD1 ASP 61 HB3 0.01 0.00 -0.16 -0.04 2.70 2.51 1ldnD1 ALA 62 H 0.01 0.32 -0.49 -0.55 8.40 7.69 1ldnD1 ALA 62 HA 0.38 -0.02 0.33 -0.75 4.34 4.27 1ldnD1 ALA 62 HB3 0.12 0.07 0.07 -0.04 1.41 1.63 1ldnD1 MET 63 H -0.06 0.50 -0.06 -0.55 8.47 8.31 1ldnD1 MET 63 HA -0.18 0.03 0.43 -0.75 4.52 4.05 1ldnD1 MET 63 HB2 -0.21 -0.01 0.15 -0.04 2.15 2.03 1ldnD1 MET 63 HB3 -0.30 -0.04 0.07 -0.04 2.03 1.72 1ldnD1 MET 63 HG2 -0.03 0.03 0.16 -0.04 2.63 2.75 1ldnD1 MET 63 HG3 -0.06 -0.05 0.29 -0.04 2.56 2.70 1ldnD1 MET 63 HE3 0.01 -0.02 -0.03 -0.04 2.10 2.02 1ldnD1 ASP 64 H -0.20 0.76 0.02 -0.55 8.40 8.43 1ldnD1 ASP 64 HA -0.13 -0.02 0.28 -0.75 4.63 4.00 1ldnD1 ASP 64 HB2 -0.20 -0.02 -0.01 -0.04 2.71 2.44 1ldnD1 ASP 64 HB3 -0.41 0.11 0.05 -0.04 2.70 2.40 1ldnD1 PHE 65 H -0.20 0.49 -0.27 -0.55 8.34 7.80 1ldnD1 PHE 65 HA 0.09 0.00 0.34 -0.75 4.62 4.30 1ldnD1 PHE 65 HB2 0.02 0.08 0.09 -0.04 3.15 3.31 1ldnD1 PHE 65 HB3 0.07 -0.02 -0.05 -0.04 3.06 3.02 1ldnD1 PHE 65 HD2 0.13 -0.01 -0.10 -0.04 7.28 7.27 1ldnD1 PHE 65 HE2 0.09 -0.07 -0.13 -0.04 7.38 7.22 1ldnD1 PHE 65 HZ 0.03 -0.07 -0.02 -0.04 7.32 7.22 1ldnD1 ASN 66 H 0.10 0.64 0.04 -0.55 8.53 8.77 1ldnD1 ASN 66 HA 0.10 -0.01 0.52 -0.75 4.76 4.62 1ldnD1 ASN 66 HB2 0.00 0.10 0.30 -0.04 2.88 3.24 1ldnD1 ASN 66 HB3 0.07 -0.06 0.11 -0.04 2.79 2.87 1ldnD1 ASN 66 HD21 0.16 0.60 0.21 -0.04 7.03 7.95 1ldnD1 ASN 66 HD22 0.10 -0.10 0.04 -0.04 7.74 7.73 1ldnD1 HIS 67 H -0.14 0.63 -0.17 -0.55 8.41 8.19 1ldnD1 HIS 67 HA 0.04 -0.00 0.34 -0.75 4.63 4.25 1ldnD1 HIS 67 HB2 0.04 0.13 0.00 -0.04 3.26 3.40 1ldnD1 HIS 67 HB3 0.05 -0.06 0.06 -0.04 3.20 3.20 1ldnD1 HIS 67 HD2 0.03 -0.00 -0.05 -0.04 6.97 6.90 1ldnD1 HIS 67 HE1 0.01 -0.05 -0.04 -0.04 7.75 7.61 1ldnD1 GLY 68 H 0.17 0.58 -0.32 -0.55 8.43 8.32 1ldnD1 GLY 68 HA2 0.25 0.10 0.77 -0.51 4.01 4.63 1ldnD1 GLY 68 HA3 0.24 0.02 0.30 -0.51 4.01 4.06 1ldnD1 LYS 69 H 0.11 0.43 -0.02 -0.55 8.42 8.39 1ldnD1 LYS 69 HA 0.06 0.00 0.39 -0.75 4.32 4.02 1ldnD1 LYS 69 HB2 0.08 -0.00 0.25 -0.04 1.87 2.15 1ldnD1 LYS 69 HB3 0.03 0.11 0.17 -0.04 1.79 2.06 1ldnD1 LYS 69 HG2 -0.00 -0.00 -0.02 -0.04 1.46 1.40 1ldnD1 LYS 69 HG3 0.03 -0.00 0.14 -0.04 1.46 1.59 1ldnD1 LYS 69 HD2 0.04 0.03 0.09 -0.04 1.69 1.81 1ldnD1 LYS 69 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.57 1ldnD1 LYS 69 HE2 0.03 -0.08 0.06 -0.04 2.99 2.95 1ldnD1 LYS 69 HE3 0.04 0.21 0.23 -0.04 2.99 3.42 1ldnD1 VAL 70 H -0.17 0.14 -0.45 -0.55 8.24 7.21 1ldnD1 VAL 70 HA -0.22 0.05 0.36 -0.75 4.13 3.56 1ldnD1 VAL 70 HB -1.33 0.02 -0.06 -0.04 2.12 0.71 1ldnD1 VAL 70 HG13 -0.25 -0.01 0.06 -0.04 0.97 0.73 1ldnD1 VAL 70 HG23 -0.24 0.00 -0.01 -0.04 0.95 0.67 1ldnD1 PHE 71 H -0.10 0.47 -0.46 -0.55 8.34 7.70 1ldnD1 PHE 71 HA 0.02 0.18 0.82 -0.75 4.62 4.89 1ldnD1 PHE 71 HB2 0.04 0.12 0.07 -0.04 3.15 3.34 1ldnD1 PHE 71 HB3 0.02 -0.07 0.07 -0.04 3.06 3.04 1ldnD1 PHE 71 HD2 0.04 0.07 -0.01 -0.04 7.28 7.34 1ldnD1 PHE 71 HE2 0.03 -0.01 -0.03 -0.04 7.38 7.32 1ldnD1 PHE 71 HZ 0.02 -0.04 -0.03 -0.04 7.32 7.23 1ldnD1 ALA 72 H 0.06 0.18 -0.06 -0.55 8.40 8.04 1ldnD1 ALA 72 HA 0.03 0.01 0.38 -0.75 4.34 4.00 1ldnD1 ALA 72 HB3 0.02 0.05 0.10 -0.04 1.41 1.53 1ldnD1 PRO 73 HA 0.02 0.05 0.53 -0.51 4.44 4.53 1ldnD1 PRO 73 HB2 -0.01 0.05 -0.02 -0.04 2.28 2.26 1ldnD1 PRO 73 HB3 0.00 -0.07 0.11 -0.04 2.02 2.02 1ldnD1 PRO 73 HG2 -0.03 0.37 0.13 -0.04 2.03 2.46 1ldnD1 PRO 73 HG3 -0.01 -0.06 0.13 -0.04 2.03 2.04 1ldnD1 PRO 73 HD2 -0.02 0.21 0.23 -0.04 3.68 4.06 1ldnD1 PRO 73 HD3 -0.02 -0.03 0.30 -0.04 3.65 3.86 1ldnD1 LYS 74 H -0.00 0.21 -0.10 -0.55 8.42 7.98 1ldnD1 LYS 74 HA 0.00 0.18 0.80 -0.75 4.32 4.54 1ldnD1 LYS 74 HB2 -0.00 -0.03 -0.18 -0.04 1.87 1.62 1ldnD1 LYS 74 HB3 -0.00 -0.00 -0.11 -0.04 1.79 1.64 1ldnD1 LYS 74 HG2 0.00 0.08 0.06 -0.04 1.46 1.56 1ldnD1 LYS 74 HG3 0.00 -0.02 0.09 -0.04 1.46 1.49 1ldnD1 LYS 74 HD2 0.00 0.07 -0.07 -0.04 1.69 1.66 1ldnD1 LYS 74 HD3 0.00 -0.08 -0.01 -0.04 1.68 1.55 1ldnD1 LYS 74 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.89 1ldnD1 LYS 74 HE3 -0.00 0.06 -0.03 -0.04 2.99 2.98 1ldnD1 PRO 75 HA 0.01 0.05 0.57 -0.51 4.44 4.55 1ldnD1 PRO 75 HB2 0.01 -0.03 0.01 -0.04 2.28 2.23 1ldnD1 PRO 75 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 1ldnD1 PRO 75 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 1ldnD1 PRO 75 HG3 0.00 0.00 0.06 -0.04 2.03 2.06 1ldnD1 PRO 75 HD2 0.00 0.10 0.20 -0.04 3.68 3.95 1ldnD1 PRO 75 HD3 0.00 0.17 0.15 -0.04 3.65 3.93 1ldnD1 VAL 76 H 0.02 0.24 0.26 -0.55 8.24 8.21 1ldnD1 VAL 76 HA 0.03 0.25 0.68 -0.75 4.13 4.33 1ldnD1 VAL 76 HB -0.02 0.16 -0.24 -0.04 2.12 1.98 1ldnD1 VAL 76 HG13 -0.01 -0.04 -0.10 -0.04 0.97 0.78 1ldnD1 VAL 76 HG23 -0.04 0.00 -0.36 -0.04 0.95 0.51 1ldnD1 ASP 77 H 0.09 0.64 0.24 -0.55 8.40 8.81 1ldnD1 ASP 77 HA 0.16 0.12 0.84 -0.75 4.63 5.00 1ldnD1 ASP 77 HB2 0.20 0.05 0.32 -0.04 2.71 3.24 1ldnD1 ASP 77 HB3 0.60 -0.11 0.32 -0.04 2.70 3.46 1ldnD1 ILE 78 H 0.15 0.24 0.21 -0.55 8.25 8.30 1ldnD1 ILE 78 HA -0.06 0.30 0.91 -0.75 4.18 4.58 1ldnD1 ILE 78 HB 0.09 0.02 0.12 -0.04 1.89 2.08 1ldnD1 ILE 78 HG12 -0.27 -0.04 -0.08 -0.04 1.49 1.06 1ldnD1 ILE 78 HG13 -0.08 -0.02 -0.32 -0.04 1.21 0.75 1ldnD1 ILE 78 HG23 0.05 -0.02 -0.05 -0.04 0.93 0.87 1ldnD1 ILE 78 HD13 -0.03 0.00 -0.11 -0.04 0.88 0.71 1ldnD1 TRP 79 H -0.10 0.49 0.36 -0.55 7.97 8.16 1ldnD1 TRP 79 HA 0.04 0.04 0.54 -0.75 4.62 4.48 1ldnD1 TRP 79 HB2 0.00 -0.01 0.13 -0.04 3.23 3.32 1ldnD1 TRP 79 HB3 0.00 0.16 -0.24 -0.04 3.23 3.11 1ldnD1 TRP 79 HD1 -0.06 0.23 -0.32 -0.04 7.22 7.03 1ldnD1 TRP 79 HE1 -0.06 -0.08 -0.10 -0.04 10.20 9.92 1ldnD1 TRP 79 HE3 -0.01 -0.02 -0.47 -0.04 7.59 7.05 1ldnD1 TRP 79 HZ2 -0.03 -0.01 -0.08 -0.04 7.44 7.29 1ldnD1 TRP 79 HZ3 -0.02 0.11 0.08 -0.04 7.13 7.26 1ldnD1 TRP 79 HH2 -0.02 -0.02 -0.05 -0.04 7.19 7.06 1ldnD1 HIS 80 H 0.32 0.16 0.20 -0.55 8.41 8.53 1ldnD1 HIS 80 HA -0.02 0.07 0.80 -0.75 4.63 4.72 1ldnD1 HIS 80 HB2 0.04 0.12 -0.07 -0.04 3.26 3.30 1ldnD1 HIS 80 HB3 0.08 -0.03 0.16 -0.04 3.20 3.37 1ldnD1 HIS 80 HD2 0.04 -0.02 -0.04 -0.04 6.97 6.90 1ldnD1 HIS 80 HE1 -0.02 -0.09 0.10 -0.04 7.75 7.70 1ldnD1 GLY 81 H -0.16 0.65 0.30 -0.55 8.43 8.66 1ldnD1 GLY 81 HA2 -0.13 0.24 0.91 -0.51 4.01 4.52 1ldnD1 GLY 81 HA3 -0.11 -0.02 0.32 -0.51 4.01 3.70 1ldnD1 ASP 82 H -0.07 0.25 0.19 -0.55 8.40 8.21 1ldnD1 ASP 82 HA -0.19 0.14 0.58 -0.75 4.63 4.40 1ldnD1 ASP 82 HB2 0.01 -0.08 0.20 -0.04 2.71 2.80 1ldnD1 ASP 82 HB3 -0.06 0.16 0.03 -0.04 2.70 2.79 1ldnD1 TYR 83 H 0.02 0.23 0.12 -0.55 8.29 8.11 1ldnD1 TYR 83 HA -0.04 0.07 0.32 -0.75 4.56 4.16 1ldnD1 TYR 83 HB2 -0.01 0.03 0.06 -0.04 3.06 3.10 1ldnD1 TYR 83 HB3 -0.01 0.21 -0.13 -0.04 2.98 3.01 1ldnD1 TYR 83 HD2 -0.03 0.03 -0.03 -0.04 7.15 7.08 1ldnD1 TYR 83 HE2 -0.04 0.01 -0.03 -0.04 6.85 6.75 1ldnD1 ASP 84 H 0.08 0.04 -0.31 -0.55 8.40 7.67 1ldnD1 ASP 84 HA 0.08 0.22 0.46 -0.75 4.63 4.63 1ldnD1 ASP 84 HB2 0.05 -0.07 -0.03 -0.04 2.71 2.62 1ldnD1 ASP 84 HB3 0.05 0.10 0.02 -0.04 2.70 2.83 1ldnD1 ASP 85 H 0.01 0.53 -0.36 -0.55 8.40 8.04 1ldnD1 ASP 85 HA 0.11 0.13 0.40 -0.75 4.63 4.51 1ldnD1 ASP 85 HB2 -0.05 0.15 0.10 -0.04 2.71 2.86 1ldnD1 ASP 85 HB3 0.01 -0.00 0.02 -0.04 2.70 2.69 1ldnD1 CYS 86 H 0.03 0.25 -0.63 -0.55 8.50 7.60 1ldnD1 CYS 86 HA -0.05 -0.00 0.35 -0.75 4.58 4.12 1ldnD1 CYS 86 HB2 0.09 0.69 0.30 -0.04 2.97 4.01 1ldnD1 CYS 86 HB3 0.02 0.06 -0.03 -0.04 2.97 2.98 1ldnD1 ARG 87 H 0.10 0.20 -0.14 -0.55 8.46 8.07 1ldnD1 ARG 87 HA 0.14 -0.02 -0.15 -0.75 4.34 3.56 1ldnD1 ARG 87 HB2 0.07 0.33 -0.03 -0.04 1.90 2.23 1ldnD1 ARG 87 HB3 0.07 0.03 -0.00 -0.04 1.80 1.86 1ldnD1 ARG 87 HG2 0.05 -0.04 -0.40 -0.04 1.67 1.24 1ldnD1 ARG 87 HG3 0.04 0.08 -0.18 -0.04 1.67 1.56 1ldnD1 ARG 87 HD2 0.03 -0.01 0.01 -0.04 3.22 3.20 1ldnD1 ARG 87 HD3 0.04 0.14 0.08 -0.04 3.22 3.44 1ldnD1 ASP 88 H 0.09 -0.00 -0.79 -0.55 8.40 7.14 1ldnD1 ASP 88 HA 0.06 0.19 0.75 -0.75 4.63 4.86 1ldnD1 ASP 88 HB2 0.08 -0.02 -0.08 -0.04 2.71 2.65 1ldnD1 ASP 88 HB3 0.07 -0.06 -0.09 -0.04 2.70 2.58 1ldnD1 ALA 89 H 0.09 0.42 0.05 -0.55 8.40 8.41 1ldnD1 ALA 89 HA 0.03 -0.04 0.53 -0.75 4.34 4.11 1ldnD1 ALA 89 HB3 -0.03 -0.01 -0.00 -0.04 1.41 1.32 1ldnD1 ASP 90 H 0.03 0.61 0.42 -0.55 8.40 8.92 1ldnD1 ASP 90 HA 0.07 0.17 0.72 -0.75 4.63 4.84 1ldnD1 ASP 90 HB2 0.02 -0.02 0.18 -0.04 2.71 2.85 1ldnD1 ASP 90 HB3 0.03 -0.01 0.09 -0.04 2.70 2.77 1ldnD1 LEU 91 H 0.02 0.25 0.28 -0.55 8.37 8.38 1ldnD1 LEU 91 HA 0.05 0.33 0.73 -0.75 4.35 4.70 1ldnD1 LEU 91 HB2 0.03 0.10 -0.11 -0.04 1.64 1.62 1ldnD1 LEU 91 HB3 0.02 -0.03 0.04 -0.04 1.64 1.63 1ldnD1 LEU 91 HG 0.01 -0.08 -0.35 -0.04 1.64 1.17 1ldnD1 LEU 91 HD13 0.03 0.00 -0.25 -0.04 0.93 0.67 1ldnD1 LEU 91 HD23 0.05 -0.00 -0.09 -0.04 0.89 0.81 1ldnD1 VAL 92 H -0.17 0.76 0.29 -0.55 8.24 8.57 1ldnD1 VAL 92 HA -0.22 0.13 0.88 -0.75 4.13 4.17 1ldnD1 VAL 92 HB -1.11 0.14 0.07 -0.04 2.12 1.17 1ldnD1 VAL 92 HG13 -0.20 -0.04 -0.10 -0.04 0.97 0.59 1ldnD1 VAL 92 HG23 -0.57 0.00 -0.11 -0.04 0.95 0.23 1ldnD1 VAL 93 H -0.06 0.74 0.25 -0.55 8.24 8.62 1ldnD1 VAL 93 HA -0.02 0.37 0.93 -0.75 4.13 4.66 1ldnD1 VAL 93 HB -0.07 -0.02 0.05 -0.04 2.12 2.04 1ldnD1 VAL 93 HG13 -0.45 -0.02 -0.12 -0.04 0.97 0.34 1ldnD1 VAL 93 HG23 -0.01 0.01 -0.21 -0.04 0.95 0.70 1ldnD1 ILE 94 H 0.04 0.62 0.34 -0.55 8.25 8.70 1ldnD1 ILE 94 HA -0.01 0.22 1.11 -0.75 4.18 4.74 1ldnD1 ILE 94 HB 0.16 -0.05 0.24 -0.04 1.89 2.20 1ldnD1 ILE 94 HG12 -0.06 -0.02 -0.07 -0.04 1.49 1.30 1ldnD1 ILE 94 HG13 0.11 0.07 -0.26 -0.04 1.21 1.10 1ldnD1 ILE 94 HG23 -0.09 -0.04 -0.10 -0.04 0.93 0.66 1ldnD1 ILE 94 HD13 -0.15 0.01 -0.07 -0.04 0.88 0.63 1ldnD1 CYS 95 H 0.01 1.11 0.48 -0.55 8.50 9.55 1ldnD1 CYS 95 HA 0.06 0.05 0.87 -0.75 4.58 4.81 1ldnD1 CYS 95 HB2 0.03 0.45 0.16 -0.04 2.97 3.57 1ldnD1 CYS 95 HB3 0.04 -0.20 0.11 -0.04 2.97 2.87 1ldnD1 ALA 96 H 0.04 0.14 0.11 -0.55 8.40 8.14 1ldnD1 ALA 96 HA 0.03 0.03 0.73 -0.75 4.34 4.37 1ldnD1 ALA 96 HB3 0.01 -0.02 0.05 -0.04 1.41 1.41 1ldnD1 GLY 97 H 0.05 0.04 0.15 -0.55 8.43 8.13 1ldnD1 GLY 97 HA2 0.08 0.02 0.33 -0.51 4.01 3.93 1ldnD1 GLY 97 HA3 0.13 0.22 0.72 -0.51 4.01 4.57 1ldnD1 ALA 98 H 0.06 0.14 0.12 -0.55 8.40 8.17 1ldnD1 ALA 98 HA 0.04 0.01 0.65 -0.75 4.34 4.28 1ldnD1 ALA 98 HB3 0.03 0.04 0.10 -0.04 1.41 1.53 1ldnD1 ASN 99 H 0.04 0.15 0.24 -0.55 8.53 8.41 1ldnD1 ASN 99 HA 0.05 -0.04 0.57 -0.75 4.76 4.59 1ldnD1 ASN 99 HB2 0.07 -0.00 0.11 -0.04 2.88 3.02 1ldnD1 ASN 99 HB3 0.06 0.00 0.16 -0.04 2.79 2.98 1ldnD1 ASN 99 HD21 0.19 0.04 0.01 -0.04 7.03 7.23 1ldnD1 ASN 99 HD22 0.15 -0.06 0.03 -0.04 7.74 7.82 1ldnD1 GLN 100 H 0.04 0.05 0.13 -0.55 8.47 8.14 1ldnD1 GLN 100 HA 0.04 0.06 0.53 -0.75 4.36 4.23 1ldnD1 GLN 100 HB2 0.08 0.27 -0.12 -0.04 2.15 2.33 1ldnD1 GLN 100 HB3 0.04 0.10 -0.09 -0.04 2.02 2.03 1ldnD1 GLN 100 HG2 0.03 -0.08 -0.29 -0.04 2.40 2.02 1ldnD1 GLN 100 HG3 0.03 -0.13 0.05 -0.04 2.39 2.30 1ldnD1 GLN 100 HE21 0.33 -0.13 -0.07 -0.04 6.97 7.06 1ldnD1 GLN 100 HE22 0.19 0.49 -0.11 -0.04 7.69 8.22 1ldnD1 LYS 101 H 0.04 0.06 0.19 -0.55 8.42 8.16 1ldnD1 LYS 101 HA 0.04 0.17 0.61 -0.75 4.32 4.38 1ldnD1 LYS 101 HB2 0.03 -0.04 0.11 -0.04 1.87 1.92 1ldnD1 LYS 101 HB3 0.03 0.05 0.16 -0.04 1.79 1.98 1ldnD1 LYS 101 HG2 0.04 0.01 -0.03 -0.04 1.46 1.43 1ldnD1 LYS 101 HG3 0.04 -0.00 0.07 -0.04 1.46 1.52 1ldnD1 LYS 101 HD2 0.03 0.00 0.07 -0.04 1.69 1.75 1ldnD1 LYS 101 HD3 0.02 -0.03 0.07 -0.04 1.68 1.70 1ldnD1 LYS 101 HE2 0.03 -0.03 0.04 -0.04 2.99 2.98 1ldnD1 LYS 101 HE3 0.02 -0.02 0.04 -0.04 2.99 2.98 1ldnD1 PRO 102 HA 0.05 -0.02 0.47 -0.51 4.44 4.43 1ldnD1 PRO 102 HB2 0.01 0.01 0.08 -0.04 2.28 2.34 1ldnD1 PRO 102 HB3 0.03 0.04 0.07 -0.04 2.02 2.12 1ldnD1 PRO 102 HG2 0.02 0.05 0.10 -0.04 2.03 2.16 1ldnD1 PRO 102 HG3 0.03 0.12 0.04 -0.04 2.03 2.19 1ldnD1 PRO 102 HD2 0.02 0.07 0.22 -0.04 3.68 3.96 1ldnD1 PRO 102 HD3 0.03 0.15 0.26 -0.04 3.65 4.05 1ldnD1 GLY 103 H 0.01 0.15 0.10 -0.55 8.43 8.14 1ldnD1 GLY 103 HA2 -0.07 -0.01 0.36 -0.51 4.01 3.78 1ldnD1 GLY 103 HA3 -0.03 0.19 0.79 -0.51 4.01 4.45 1ldnD1 GLU 104 H 0.01 0.25 -0.42 -0.55 8.60 7.90 1ldnD1 GLU 104 HA -0.01 -0.01 0.33 -0.75 4.29 3.85 1ldnD1 GLU 104 HB2 0.05 -0.01 -0.05 -0.04 2.09 2.03 1ldnD1 GLU 104 HB3 0.02 -0.06 0.09 -0.04 1.99 2.00 1ldnD1 GLU 104 HG2 0.01 0.02 0.03 -0.04 2.34 2.36 1ldnD1 GLU 104 HG3 0.02 0.05 -0.01 -0.04 2.34 2.36 1ldnD1 THR 105 H 0.01 0.05 0.18 -0.55 8.28 7.97 1ldnD1 THR 105 HA 0.19 0.23 0.66 -0.75 4.39 4.71 1ldnD1 THR 105 HB 0.04 -0.27 0.27 -0.04 4.32 4.32 1ldnD1 THR 105 HG23 0.00 0.07 0.07 -0.04 1.22 1.32 1ldnD1 ARG 106 H 0.03 0.12 0.21 -0.55 8.46 8.27 1ldnD1 ARG 106 HA -0.01 0.17 0.46 -0.75 4.34 4.20 1ldnD1 ARG 106 HB2 -0.06 -0.06 0.28 -0.04 1.90 2.02 1ldnD1 ARG 106 HB3 -0.06 -0.03 0.09 -0.04 1.80 1.75 1ldnD1 ARG 106 HG2 -0.16 0.13 0.16 -0.04 1.67 1.76 1ldnD1 ARG 106 HG3 -0.06 0.00 0.11 -0.04 1.67 1.68 1ldnD1 ARG 106 HD2 -0.08 0.06 -0.00 -0.04 3.22 3.15 1ldnD1 ARG 106 HD3 -0.12 -0.05 0.13 -0.04 3.22 3.13 1ldnD1 LEU 107 H -0.03 0.08 0.08 -0.55 8.37 7.96 1ldnD1 LEU 107 HA -0.05 0.05 0.47 -0.75 4.35 4.07 1ldnD1 LEU 107 HB2 -0.04 0.06 0.09 -0.04 1.64 1.71 1ldnD1 LEU 107 HB3 -0.06 0.12 0.14 -0.04 1.64 1.79 1ldnD1 LEU 107 HG -0.05 -0.06 0.13 -0.04 1.64 1.62 1ldnD1 LEU 107 HD13 -0.07 0.04 0.04 -0.04 0.93 0.89 1ldnD1 LEU 107 HD23 -0.07 -0.04 0.02 -0.04 0.89 0.76 1ldnD1 ASP 108 H -0.01 0.07 -0.54 -0.55 8.40 7.37 1ldnD1 ASP 108 HA -0.02 0.10 0.36 -0.75 4.63 4.32 1ldnD1 ASP 108 HB2 0.00 0.16 -0.00 -0.04 2.71 2.83 1ldnD1 ASP 108 HB3 -0.00 0.07 0.14 -0.04 2.70 2.86 1ldnD1 LEU 109 H -0.02 0.16 -0.84 -0.55 8.37 7.12 1ldnD1 LEU 109 HA -0.01 0.12 0.82 -0.75 4.35 4.53 1ldnD1 LEU 109 HB2 -0.03 0.12 0.01 -0.04 1.64 1.70 1ldnD1 LEU 109 HB3 -0.01 -0.02 0.09 -0.04 1.64 1.65 1ldnD1 LEU 109 HG 0.00 0.04 -0.11 -0.04 1.64 1.54 1ldnD1 LEU 109 HD13 0.01 0.03 -0.05 -0.04 0.93 0.88 1ldnD1 LEU 109 HD23 0.01 -0.01 -0.30 -0.04 0.89 0.56 1ldnD1 VAL 110 H -0.05 0.44 0.12 -0.55 8.24 8.20 1ldnD1 VAL 110 HA -0.09 -0.03 0.41 -0.75 4.13 3.67 1ldnD1 VAL 110 HB -0.08 0.07 0.13 -0.04 2.12 2.20 1ldnD1 VAL 110 HG13 -0.16 0.01 0.01 -0.04 0.97 0.79 1ldnD1 VAL 110 HG23 -0.08 0.17 0.24 -0.04 0.95 1.23 1ldnD1 ASP 111 H -0.03 0.13 -0.16 -0.55 8.40 7.79 1ldnD1 ASP 111 HA -0.01 0.16 0.43 -0.75 4.63 4.46 1ldnD1 ASP 111 HB2 -0.01 -0.02 0.05 -0.04 2.71 2.68 1ldnD1 ASP 111 HB3 0.00 0.06 0.04 -0.04 2.70 2.76 1ldnD1 LYS 112 H -0.00 0.10 -0.23 -0.55 8.42 7.73 1ldnD1 LYS 112 HA 0.02 0.06 0.45 -0.75 4.32 4.09 1ldnD1 LYS 112 HB2 0.01 0.32 0.29 -0.04 1.87 2.45 1ldnD1 LYS 112 HB3 0.03 -0.12 0.01 -0.04 1.79 1.66 1ldnD1 LYS 112 HG2 0.01 -0.00 0.09 -0.04 1.46 1.52 1ldnD1 LYS 112 HG3 0.01 0.05 0.12 -0.04 1.46 1.59 1ldnD1 LYS 112 HD2 0.01 0.03 0.05 -0.04 1.69 1.75 1ldnD1 LYS 112 HD3 0.02 -0.09 0.05 -0.04 1.68 1.62 1ldnD1 LYS 112 HE2 0.02 -0.02 0.10 -0.04 2.99 3.06 1ldnD1 LYS 112 HE3 0.01 0.04 0.04 -0.04 2.99 3.04 1ldnD1 ASN 113 H 0.00 0.53 0.02 -0.55 8.53 8.54 1ldnD1 ASN 113 HA 0.12 -0.04 0.60 -0.75 4.76 4.68 1ldnD1 ASN 113 HB2 -0.09 0.07 0.02 -0.04 2.88 2.84 1ldnD1 ASN 113 HB3 -0.13 -0.05 -0.13 -0.04 2.79 2.44 1ldnD1 ASN 113 HD21 0.00 0.12 0.16 -0.04 7.03 7.28 1ldnD1 ASN 113 HD22 -0.07 0.09 -0.05 -0.04 7.74 7.68 1ldnD1 ILE 114 H -0.01 0.60 0.08 -0.55 8.25 8.36 1ldnD1 ILE 114 HA 0.11 -0.03 0.41 -0.75 4.18 3.92 1ldnD1 ILE 114 HB -0.03 0.32 0.24 -0.04 1.89 2.38 1ldnD1 ILE 114 HG12 0.13 -0.03 0.05 -0.04 1.49 1.60 1ldnD1 ILE 114 HG13 -0.10 -0.13 0.01 -0.04 1.21 0.95 1ldnD1 ILE 114 HG23 0.12 0.03 -0.00 -0.04 0.93 1.04 1ldnD1 ILE 114 HD13 -0.37 0.07 0.03 -0.04 0.88 0.57 1ldnD1 ALA 115 H 0.10 0.29 -0.40 -0.55 8.40 7.84 1ldnD1 ALA 115 HA 0.09 0.05 0.32 -0.75 4.34 4.05 1ldnD1 ALA 115 HB3 0.06 0.10 0.09 -0.04 1.41 1.62 1ldnD1 ILE 116 H 0.15 0.22 -0.05 -0.55 8.25 8.02 1ldnD1 ILE 116 HA 0.07 0.00 0.45 -0.75 4.18 3.95 1ldnD1 ILE 116 HB 0.29 0.17 0.18 -0.04 1.89 2.50 1ldnD1 ILE 116 HG12 0.07 -0.05 0.09 -0.04 1.49 1.55 1ldnD1 ILE 116 HG13 0.09 0.16 0.18 -0.04 1.21 1.60 1ldnD1 ILE 116 HG23 0.06 -0.05 -0.07 -0.04 0.93 0.83 1ldnD1 ILE 116 HD13 0.09 -0.05 0.03 -0.04 0.88 0.92 1ldnD1 PHE 117 H 0.56 0.69 -0.20 -0.55 8.34 8.84 1ldnD1 PHE 117 HA 0.08 -0.13 0.36 -0.75 4.62 4.18 1ldnD1 PHE 117 HB2 0.20 0.14 0.13 -0.04 3.15 3.58 1ldnD1 PHE 117 HB3 0.25 0.00 -0.07 -0.04 3.06 3.20 1ldnD1 PHE 117 HD2 0.02 0.10 -0.02 -0.04 7.28 7.34 1ldnD1 PHE 117 HE2 0.01 0.00 -0.08 -0.04 7.38 7.27 1ldnD1 PHE 117 HZ 0.02 -0.08 -0.05 -0.04 7.32 7.16 1ldnD1 ARG 118 H 0.17 0.51 -0.16 -0.55 8.46 8.43 1ldnD1 ARG 118 HA -0.54 0.05 0.39 -0.75 4.34 3.49 1ldnD1 ARG 118 HB2 -0.11 0.24 0.18 -0.04 1.90 2.17 1ldnD1 ARG 118 HB3 -0.29 -0.02 0.00 -0.04 1.80 1.45 1ldnD1 ARG 118 HG2 -1.49 -0.01 0.04 -0.04 1.67 0.18 1ldnD1 ARG 118 HG3 -0.14 0.09 0.04 -0.04 1.67 1.61 1ldnD1 ARG 118 HD2 -0.05 -0.04 0.01 -0.04 3.22 3.10 1ldnD1 ARG 118 HD3 -0.17 0.00 0.02 -0.04 3.22 3.03 1ldnD1 SER 119 H -0.05 0.29 -0.21 -0.55 8.46 7.96 1ldnD1 SER 119 HA -0.12 0.11 0.48 -0.75 4.49 4.20 1ldnD1 SER 119 HB2 -0.04 0.06 0.22 -0.04 3.95 4.14 1ldnD1 SER 119 HB3 -0.08 -0.05 0.00 -0.04 3.93 3.76 1ldnD1 ILE 120 H -0.09 0.49 0.11 -0.55 8.25 8.20 1ldnD1 ILE 120 HA -0.09 -0.04 0.35 -0.75 4.18 3.65 1ldnD1 ILE 120 HB -0.37 0.03 0.06 -0.04 1.89 1.57 1ldnD1 ILE 120 HG12 -0.01 -0.08 0.03 -0.04 1.49 1.39 1ldnD1 ILE 120 HG13 -0.10 0.40 0.10 -0.04 1.21 1.57 1ldnD1 ILE 120 HG23 -0.05 -0.01 -0.16 -0.04 0.93 0.66 1ldnD1 ILE 120 HD13 -0.20 -0.04 -0.12 -0.04 0.88 0.48 1ldnD1 VAL 121 H -0.10 0.57 -0.07 -0.55 8.24 8.08 1ldnD1 VAL 121 HA 0.05 -0.03 0.34 -0.75 4.13 3.74 1ldnD1 VAL 121 HB 0.06 0.16 -0.03 -0.04 2.12 2.27 1ldnD1 VAL 121 HG13 -0.05 0.01 -0.24 -0.04 0.97 0.65 1ldnD1 VAL 121 HG23 -0.03 -0.02 0.01 -0.04 0.95 0.88 1ldnD1 GLU 122 H -0.10 0.34 -0.37 -0.55 8.60 7.93 1ldnD1 GLU 122 HA -0.04 0.10 0.46 -0.75 4.29 4.05 1ldnD1 GLU 122 HB2 -0.14 0.11 0.34 -0.04 2.09 2.36 1ldnD1 GLU 122 HB3 -0.11 -0.11 -0.00 -0.04 1.99 1.73 1ldnD1 GLU 122 HG2 -0.10 0.02 0.11 -0.04 2.34 2.33 1ldnD1 GLU 122 HG3 -0.18 0.24 0.18 -0.04 2.34 2.54 1ldnD1 SER 123 H -0.28 0.66 -0.06 -0.55 8.46 8.24 1ldnD1 SER 123 HA -0.26 0.02 0.46 -0.75 4.49 3.95 1ldnD1 SER 123 HB2 -1.65 0.03 0.13 -0.04 3.95 2.43 1ldnD1 SER 123 HB3 -1.07 -0.13 0.05 -0.04 3.93 2.74 1ldnD1 VAL 124 H -0.18 0.57 -0.03 -0.55 8.24 8.05 1ldnD1 VAL 124 HA 0.16 -0.02 0.40 -0.75 4.13 3.91 1ldnD1 VAL 124 HB 0.19 -0.12 0.05 -0.04 2.12 2.19 1ldnD1 VAL 124 HG13 0.20 0.02 -0.00 -0.04 0.97 1.15 1ldnD1 VAL 124 HG23 -0.34 0.01 -0.17 -0.04 0.95 0.41 1ldnD1 MET 125 H 0.10 0.52 -0.21 -0.55 8.47 8.33 1ldnD1 MET 125 HA 0.23 0.06 0.38 -0.75 4.52 4.44 1ldnD1 MET 125 HB2 0.07 0.02 0.20 -0.04 2.15 2.40 1ldnD1 MET 125 HB3 0.10 0.02 0.05 -0.04 2.03 2.16 1ldnD1 MET 125 HG2 0.28 0.07 0.07 -0.04 2.63 3.01 1ldnD1 MET 125 HG3 0.15 0.06 0.08 -0.04 2.56 2.81 1ldnD1 MET 125 HE3 0.10 0.03 -0.03 -0.04 2.10 2.17 1ldnD1 ALA 126 H 0.01 0.67 0.03 -0.55 8.40 8.56 1ldnD1 ALA 126 HA 0.01 -0.01 0.31 -0.75 4.34 3.90 1ldnD1 ALA 126 HB3 -0.03 -0.01 0.12 -0.04 1.41 1.45 1ldnD1 SER 127 H 0.06 0.34 -0.62 -0.55 8.46 7.70 1ldnD1 SER 127 HA 0.07 -0.11 0.31 -0.75 4.49 4.00 1ldnD1 SER 127 HB2 0.11 -0.16 0.15 -0.04 3.95 4.01 1ldnD1 SER 127 HB3 0.13 -0.05 0.14 -0.04 3.93 4.11 1ldnD1 GLY 128 H 0.09 0.74 -0.14 -0.55 8.43 8.58 1ldnD1 GLY 128 HA2 0.04 0.01 0.29 -0.51 4.01 3.84 1ldnD1 GLY 128 HA3 0.04 0.06 0.82 -0.51 4.01 4.42 1ldnD1 PHE 129 H 0.20 0.09 0.08 -0.55 8.34 8.16 1ldnD1 PHE 129 HA -0.02 0.16 0.22 -0.75 4.62 4.22 1ldnD1 PHE 129 HB2 -0.03 -0.14 -0.17 -0.04 3.15 2.77 1ldnD1 PHE 129 HB3 -0.02 0.08 -0.12 -0.04 3.06 2.97 1ldnD1 PHE 129 HD2 -0.11 0.17 -0.25 -0.04 7.28 7.05 1ldnD1 PHE 129 HE2 -0.42 0.12 -0.36 -0.04 7.38 6.68 1ldnD1 PHE 129 HZ -0.31 0.15 -0.64 -0.04 7.32 6.49 1ldnD1 GLN 130 H -1.17 0.13 0.08 -0.55 8.47 6.96 1ldnD1 GLN 130 HA -0.79 0.05 0.34 -0.75 4.36 3.21 1ldnD1 GLN 130 HB2 -0.24 -0.09 0.24 -0.04 2.15 2.02 1ldnD1 GLN 130 HB3 -0.23 0.19 0.09 -0.04 2.02 2.03 1ldnD1 GLN 130 HG2 -0.19 0.14 -0.16 -0.04 2.40 2.15 1ldnD1 GLN 130 HG3 -0.21 -0.02 -0.02 -0.04 2.39 2.11 1ldnD1 GLN 130 HE21 -0.05 -0.13 0.01 -0.04 6.97 6.76 1ldnD1 GLN 130 HE22 -0.07 0.30 -0.01 -0.04 7.69 7.87 1ldnD1 GLY 131 H -2.93 -0.04 -0.07 -0.55 8.43 4.85 1ldnD1 GLY 131 HA2 -0.16 0.19 0.91 -0.51 4.01 4.44 1ldnD1 GLY 131 HA3 0.02 0.23 0.46 -0.51 4.01 4.20 1ldnD1 LEU 132 H 0.13 0.47 0.35 -0.55 8.37 8.78 1ldnD1 LEU 132 HA 0.18 0.33 0.81 -0.75 4.35 4.92 1ldnD1 LEU 132 HB2 0.09 -0.12 -0.02 -0.04 1.64 1.56 1ldnD1 LEU 132 HB3 0.12 -0.01 0.07 -0.04 1.64 1.78 1ldnD1 LEU 132 HG 0.05 -0.07 -0.05 -0.04 1.64 1.53 1ldnD1 LEU 132 HD13 0.05 -0.04 -0.26 -0.04 0.93 0.64 1ldnD1 LEU 132 HD23 0.03 0.08 -0.05 -0.04 0.89 0.91 1ldnD1 PHE 133 H 0.30 0.63 0.30 -0.55 8.34 9.01 1ldnD1 PHE 133 HA 0.03 0.21 0.93 -0.75 4.62 5.04 1ldnD1 PHE 133 HB2 0.13 0.11 0.21 -0.04 3.15 3.56 1ldnD1 PHE 133 HB3 0.08 -0.12 0.00 -0.04 3.06 2.98 1ldnD1 PHE 133 HD2 0.10 0.04 -0.07 -0.04 7.28 7.30 1ldnD1 PHE 133 HE2 0.08 -0.01 -0.12 -0.04 7.38 7.29 1ldnD1 PHE 133 HZ 0.04 0.04 -0.07 -0.04 7.32 7.29 1ldnD1 LEU 134 H 0.14 0.78 0.30 -0.55 8.37 9.05 1ldnD1 LEU 134 HA 0.07 0.25 0.84 -0.75 4.35 4.76 1ldnD1 LEU 134 HB2 0.03 0.05 -0.15 -0.04 1.64 1.53 1ldnD1 LEU 134 HB3 -0.01 -0.05 0.06 -0.04 1.64 1.60 1ldnD1 LEU 134 HG -0.12 -0.11 -0.14 -0.04 1.64 1.23 1ldnD1 LEU 134 HD13 -0.01 0.03 -0.22 -0.04 0.93 0.68 1ldnD1 LEU 134 HD23 -0.02 0.01 -0.12 -0.04 0.89 0.71 1ldnD1 VAL 135 H 0.06 1.03 0.44 -0.55 8.24 9.22 1ldnD1 VAL 135 HA 0.11 0.03 0.91 -0.75 4.13 4.43 1ldnD1 VAL 135 HB 0.04 -0.04 0.05 -0.04 2.12 2.12 1ldnD1 VAL 135 HG13 0.26 0.02 -0.02 -0.04 0.97 1.19 1ldnD1 VAL 135 HG23 0.13 0.05 -0.15 -0.04 0.95 0.94 1ldnD1 ALA 136 H 0.08 0.33 0.38 -0.55 8.40 8.65 1ldnD1 ALA 136 HA -0.01 -0.02 0.86 -0.75 4.34 4.41 1ldnD1 ALA 136 HB3 -0.03 0.03 -0.01 -0.04 1.41 1.36 1ldnD1 THR 137 H 0.11 0.11 0.22 -0.55 8.28 8.18 1ldnD1 THR 137 HA 0.06 0.04 0.40 -0.75 4.39 4.12 1ldnD1 THR 137 HB 0.02 -0.05 -0.07 -0.04 4.32 4.17 1ldnD1 THR 137 HG23 0.08 0.03 -0.06 -0.04 1.22 1.23 1ldnD1 ASN 138 H 0.02 0.22 0.14 -0.55 8.53 8.36 1ldnD1 ASN 138 HA -0.01 -0.18 0.79 -0.75 4.76 4.61 1ldnD1 ASN 138 HB2 0.02 0.09 0.19 -0.04 2.88 3.13 1ldnD1 ASN 138 HB3 -0.01 0.01 0.08 -0.04 2.79 2.83 1ldnD1 ASN 138 HD21 0.17 0.01 0.04 -0.04 7.03 7.20 1ldnD1 ASN 138 HD22 0.06 0.03 0.07 -0.04 7.74 7.86 1ldnD1 PRO 139 HA -0.03 0.00 0.47 -0.51 4.44 4.37 1ldnD1 PRO 139 HB2 -0.08 -0.15 0.13 -0.04 2.28 2.14 1ldnD1 PRO 139 HB3 -0.06 0.01 0.04 -0.04 2.02 1.96 1ldnD1 PRO 139 HG2 -0.09 0.08 0.10 -0.04 2.03 2.08 1ldnD1 PRO 139 HG3 -0.06 0.13 -0.31 -0.04 2.03 1.74 1ldnD1 PRO 139 HD2 -0.12 0.03 0.13 -0.04 3.68 3.67 1ldnD1 PRO 139 HD3 -0.07 0.23 0.40 -0.04 3.65 4.17 1ldnD1 VAL 140 H 0.04 0.15 0.18 -0.55 8.24 8.06 1ldnD1 VAL 140 HA -0.04 0.34 0.32 -0.75 4.13 3.99 1ldnD1 VAL 140 HB 0.03 0.25 -0.06 -0.04 2.12 2.29 1ldnD1 VAL 140 HG13 0.14 -0.01 0.11 -0.04 0.97 1.17 1ldnD1 VAL 140 HG23 -0.00 -0.07 -0.12 -0.04 0.95 0.72 1ldnD1 ASP 141 H 0.00 0.05 -0.14 -0.55 8.40 7.76 1ldnD1 ASP 141 HA 0.03 0.11 0.39 -0.75 4.63 4.41 1ldnD1 ASP 141 HB2 -0.02 0.01 0.05 -0.04 2.71 2.71 1ldnD1 ASP 141 HB3 0.05 0.40 0.04 -0.04 2.70 3.15 1ldnD1 ILE 142 H -0.07 0.05 -0.21 -0.55 8.25 7.47 1ldnD1 ILE 142 HA -0.08 0.12 0.49 -0.75 4.18 3.96 1ldnD1 ILE 142 HB -0.12 -0.02 0.17 -0.04 1.89 1.87 1ldnD1 ILE 142 HG12 -0.13 -0.03 0.06 -0.04 1.49 1.35 1ldnD1 ILE 142 HG13 -0.18 0.11 -0.01 -0.04 1.21 1.09 1ldnD1 ILE 142 HG23 -0.21 0.02 -0.17 -0.04 0.93 0.53 1ldnD1 ILE 142 HD13 -0.11 -0.01 -0.03 -0.04 0.88 0.69 1ldnD1 LEU 143 H -0.15 0.76 0.00 -0.55 8.37 8.43 1ldnD1 LEU 143 HA -0.27 0.05 0.44 -0.75 4.35 3.82 1ldnD1 LEU 143 HB2 -0.29 0.19 -0.17 -0.04 1.64 1.32 1ldnD1 LEU 143 HB3 -0.80 -0.04 -0.08 -0.04 1.64 0.67 1ldnD1 LEU 143 HG -0.30 -0.05 -0.15 -0.04 1.64 1.11 1ldnD1 LEU 143 HD13 -0.25 -0.04 -0.55 -0.04 0.93 0.05 1ldnD1 LEU 143 HD23 -1.07 -0.04 -0.29 -0.04 0.89 -0.55 1ldnD1 THR 144 H -0.11 0.30 -0.46 -0.55 8.28 7.47 1ldnD1 THR 144 HA -0.12 0.10 0.53 -0.75 4.39 4.16 1ldnD1 THR 144 HB -0.31 0.02 -0.10 -0.04 4.32 3.89 1ldnD1 THR 144 HG23 -0.30 0.02 -0.34 -0.04 1.22 0.56 1ldnD1 TYR 145 H -0.02 0.28 -0.16 -0.55 8.29 7.84 1ldnD1 TYR 145 HA 0.04 0.08 0.41 -0.75 4.56 4.33 1ldnD1 TYR 145 HB2 0.27 -0.01 0.16 -0.04 3.06 3.44 1ldnD1 TYR 145 HB3 0.15 0.16 0.21 -0.04 2.98 3.46 1ldnD1 TYR 145 HD2 0.73 -0.06 -0.18 -0.04 7.15 7.60 1ldnD1 TYR 145 HE2 0.46 -0.01 -0.16 -0.04 6.85 7.10 1ldnD1 ALA 146 H 0.15 0.42 -0.11 -0.55 8.40 8.32 1ldnD1 ALA 146 HA -0.21 0.07 0.38 -0.75 4.34 3.82 1ldnD1 ALA 146 HB3 -0.10 0.03 0.05 -0.04 1.41 1.34 1ldnD1 THR 147 H -0.08 0.28 -0.47 -0.55 8.28 7.47 1ldnD1 THR 147 HA -0.03 0.01 0.25 -0.75 4.39 3.87 1ldnD1 THR 147 HB -0.09 0.09 0.05 -0.04 4.32 4.32 1ldnD1 THR 147 HG23 -0.66 -0.01 -0.10 -0.04 1.22 0.41 1ldnD1 TRP 148 H -0.00 0.36 -0.47 -0.55 7.97 7.31 1ldnD1 TRP 148 HA -0.11 0.06 0.44 -0.75 4.62 4.25 1ldnD1 TRP 148 HB2 -0.12 -0.01 0.08 -0.04 3.23 3.13 1ldnD1 TRP 148 HB3 -0.27 0.09 0.22 -0.04 3.23 3.22 1ldnD1 TRP 148 HD1 -0.00 0.08 -0.21 -0.04 7.22 7.04 1ldnD1 TRP 148 HE1 -0.07 0.02 0.04 -0.04 10.20 10.15 1ldnD1 TRP 148 HE3 -0.61 0.02 0.01 -0.04 7.59 6.97 1ldnD1 TRP 148 HZ2 -0.20 -0.00 -0.02 -0.04 7.44 7.18 1ldnD1 TRP 148 HZ3 -0.49 -0.03 -0.07 -0.04 7.13 6.50 1ldnD1 TRP 148 HH2 -0.20 -0.02 -0.03 -0.04 7.19 6.90 1ldnD1 LYS 149 H -0.39 0.38 -0.19 -0.55 8.42 7.66 1ldnD1 LYS 149 HA -1.02 0.06 0.42 -0.75 4.32 3.03 1ldnD1 LYS 149 HB2 -0.63 0.02 0.15 -0.04 1.87 1.37 1ldnD1 LYS 149 HB3 -0.67 0.03 -0.09 -0.04 1.79 1.01 1ldnD1 LYS 149 HG2 -0.82 -0.05 -0.07 -0.04 1.46 0.48 1ldnD1 LYS 149 HG3 -0.55 0.02 -0.05 -0.04 1.46 0.85 1ldnD1 LYS 149 HD2 -1.40 0.01 -0.06 -0.04 1.69 0.20 1ldnD1 LYS 149 HD3 -0.81 -0.04 -0.08 -0.04 1.68 0.72 1ldnD1 LYS 149 HE2 -0.28 -0.01 -0.04 -0.04 2.99 2.62 1ldnD1 LYS 149 HE3 -0.58 0.03 -0.02 -0.04 2.99 2.38 1ldnD1 PHE 150 H -0.30 0.71 0.06 -0.55 8.34 8.26 1ldnD1 PHE 150 HA -0.16 0.04 0.38 -0.75 4.62 4.13 1ldnD1 PHE 150 HB2 -0.08 0.03 -0.03 -0.04 3.15 3.03 1ldnD1 PHE 150 HB3 -0.06 -0.01 -0.04 -0.04 3.06 2.91 1ldnD1 PHE 150 HD2 -0.02 -0.00 -0.24 -0.04 7.28 6.97 1ldnD1 PHE 150 HE2 0.03 0.06 -0.04 -0.04 7.38 7.38 1ldnD1 PHE 150 HZ 0.24 -0.08 -0.02 -0.04 7.32 7.41 1ldnD1 SER 151 H -0.10 0.06 -0.76 -0.55 8.46 7.11 1ldnD1 SER 151 HA 0.05 0.13 0.68 -0.75 4.49 4.60 1ldnD1 SER 151 HB2 0.22 -0.02 -0.02 -0.04 3.95 4.09 1ldnD1 SER 151 HB3 -0.11 -0.01 -0.02 -0.04 3.93 3.75 1ldnD1 GLY 152 H -0.24 0.32 -0.04 -0.55 8.43 7.93 1ldnD1 GLY 152 HA2 -0.26 0.01 0.33 -0.51 4.01 3.58 1ldnD1 GLY 152 HA3 -0.09 0.04 0.44 -0.51 4.01 3.89 1ldnD1 LEU 153 H 0.07 0.00 -0.19 -0.55 8.37 7.71 1ldnD1 LEU 153 HA 0.08 0.15 0.56 -0.75 4.35 4.38 1ldnD1 LEU 153 HB2 0.24 -0.06 -0.10 -0.04 1.64 1.67 1ldnD1 LEU 153 HB3 0.12 0.06 0.08 -0.04 1.64 1.85 1ldnD1 LEU 153 HG 0.16 0.03 -0.16 -0.04 1.64 1.63 1ldnD1 LEU 153 HD13 0.47 -0.01 -0.13 -0.04 0.93 1.22 1ldnD1 LEU 153 HD23 -0.00 0.03 -0.05 -0.04 0.89 0.82 1ldnD1 PRO 154 HA 0.13 0.05 0.46 -0.51 4.44 4.57 1ldnD1 PRO 154 HB2 -0.10 -0.05 0.02 -0.04 2.28 2.11 1ldnD1 PRO 154 HB3 -0.13 0.03 0.10 -0.04 2.02 1.97 1ldnD1 PRO 154 HG2 -0.02 0.10 0.06 -0.04 2.03 2.13 1ldnD1 PRO 154 HG3 0.01 0.07 0.08 -0.04 2.03 2.14 1ldnD1 PRO 154 HD2 0.06 0.14 0.14 -0.04 3.68 3.98 1ldnD1 PRO 154 HD3 0.05 0.20 0.22 -0.04 3.65 4.08 1ldnD1 HIS 155 H -0.19 0.18 0.18 -0.55 8.41 8.04 1ldnD1 HIS 155 HA -0.70 0.11 0.37 -0.75 4.63 3.65 1ldnD1 HIS 155 HB2 -1.02 -0.06 0.10 -0.04 3.26 2.25 1ldnD1 HIS 155 HB3 -2.19 0.04 0.12 -0.04 3.20 1.13 1ldnD1 HIS 155 HD2 -0.18 -0.01 -0.17 -0.04 6.97 6.56 1ldnD1 HIS 155 HE1 -0.04 0.03 0.00 -0.04 7.75 7.70 1ldnD1 GLU 156 H -0.46 -0.00 -0.66 -0.55 8.60 6.94 1ldnD1 GLU 156 HA -0.02 0.03 0.43 -0.75 4.29 3.98 1ldnD1 GLU 156 HB2 -0.12 0.07 -0.06 -0.04 2.09 1.94 1ldnD1 GLU 156 HB3 -0.06 0.16 0.11 -0.04 1.99 2.16 1ldnD1 GLU 156 HG2 -0.10 0.14 0.01 -0.04 2.34 2.34 1ldnD1 GLU 156 HG3 -0.22 -0.08 -0.00 -0.04 2.34 1.99 1ldnD1 ARG 157 H 0.05 0.64 -0.43 -0.55 8.46 8.18 1ldnD1 ARG 157 HA 0.08 0.13 0.91 -0.75 4.34 4.71 1ldnD1 ARG 157 HB2 0.14 0.05 -0.01 -0.04 1.90 2.04 1ldnD1 ARG 157 HB3 0.10 -0.01 0.11 -0.04 1.80 1.96 1ldnD1 ARG 157 HG2 0.01 0.16 -0.28 -0.04 1.67 1.52 1ldnD1 ARG 157 HG3 0.01 -0.11 -0.15 -0.04 1.67 1.38 1ldnD1 ARG 157 HD2 -0.00 -0.06 -0.04 -0.04 3.22 3.08 1ldnD1 ARG 157 HD3 0.02 0.12 -0.07 -0.04 3.22 3.25 1ldnD1 VAL 158 H 0.14 0.44 -0.19 -0.55 8.24 8.08 1ldnD1 VAL 158 HA 0.23 0.06 0.73 -0.75 4.13 4.40 1ldnD1 VAL 158 HB 0.22 -0.00 0.10 -0.04 2.12 2.39 1ldnD1 VAL 158 HG13 0.01 -0.05 -0.15 -0.04 0.97 0.73 1ldnD1 VAL 158 HG23 0.31 0.03 -0.27 -0.04 0.95 0.98 1ldnD1 ILE 159 H 0.14 0.78 0.25 -0.55 8.25 8.86 1ldnD1 ILE 159 HA 0.12 0.26 0.86 -0.75 4.18 4.66 1ldnD1 ILE 159 HB 0.07 -0.02 0.04 -0.04 1.89 1.94 1ldnD1 ILE 159 HG12 0.09 0.07 -0.25 -0.04 1.49 1.36 1ldnD1 ILE 159 HG13 0.11 -0.00 -0.40 -0.04 1.21 0.87 1ldnD1 ILE 159 HG23 0.05 0.00 -0.13 -0.04 0.93 0.81 1ldnD1 ILE 159 HD13 0.05 -0.01 -0.10 -0.04 0.88 0.78 1ldnD1 GLY 160 H 0.07 0.35 0.22 -0.55 8.43 8.51 1ldnD1 GLY 160 HA2 0.01 0.29 0.99 -0.51 4.01 4.79 1ldnD1 GLY 160 HA3 0.01 -0.05 0.26 -0.51 4.01 3.72 1ldnD1 SER 161 H -0.02 0.55 0.28 -0.55 8.46 8.71 1ldnD1 SER 161 HA -0.04 0.11 0.34 -0.75 4.49 4.15 1ldnD1 SER 161 HB2 -0.10 -0.10 0.07 -0.04 3.95 3.77 1ldnD1 SER 161 HB3 -0.06 0.09 0.15 -0.04 3.93 4.06 1ldnD1 GLY 162 H -0.03 0.03 -0.23 -0.55 8.43 7.65 1ldnD1 GLY 162 HA2 0.03 -0.06 0.19 -0.51 4.01 3.66 1ldnD1 GLY 162 HA3 -0.00 0.07 0.41 -0.51 4.01 3.98 1ldnD1 THR 163 H -0.02 0.26 0.03 -0.55 8.28 8.01 1ldnD1 THR 163 HA -0.00 0.01 0.73 -0.75 4.39 4.37 1ldnD1 THR 163 HB 0.02 -0.05 0.00 -0.04 4.32 4.25 1ldnD1 THR 163 HG23 0.05 -0.06 -0.31 -0.04 1.22 0.86 1ldnD1 ILE 164 H -0.07 0.30 -0.41 -0.55 8.25 7.52 1ldnD1 ILE 164 HA 0.01 0.12 0.60 -0.75 4.18 4.15 1ldnD1 ILE 164 HB -0.02 0.22 0.10 -0.04 1.89 2.15 1ldnD1 ILE 164 HG12 0.02 -0.03 0.03 -0.04 1.49 1.47 1ldnD1 ILE 164 HG13 0.02 -0.05 0.10 -0.04 1.21 1.24 1ldnD1 ILE 164 HG23 -0.03 -0.02 -0.07 -0.04 0.93 0.77 1ldnD1 ILE 164 HD13 0.01 0.04 -0.02 -0.04 0.88 0.87 1ldnD1 LEU 165 H -0.11 0.12 -0.11 -0.55 8.37 7.72 1ldnD1 LEU 165 HA 0.01 0.18 0.43 -0.75 4.35 4.21 1ldnD1 LEU 165 HB2 -0.07 0.02 -0.01 -0.04 1.64 1.54 1ldnD1 LEU 165 HB3 -0.17 -0.01 0.04 -0.04 1.64 1.45 1ldnD1 LEU 165 HG 0.02 0.02 -0.19 -0.04 1.64 1.45 1ldnD1 LEU 165 HD13 0.03 0.04 -0.08 -0.04 0.93 0.87 1ldnD1 LEU 165 HD23 -0.01 -0.00 -0.32 -0.04 0.89 0.52 1ldnD1 ASP 166 H -0.00 0.04 -0.27 -0.55 8.40 7.62 1ldnD1 ASP 166 HA 0.07 0.09 0.34 -0.75 4.63 4.37 1ldnD1 ASP 166 HB2 0.06 0.09 -0.05 -0.04 2.71 2.76 1ldnD1 ASP 166 HB3 0.05 0.05 -0.06 -0.04 2.70 2.69 1ldnD1 THR 167 H 0.05 0.54 -0.27 -0.55 8.28 8.05 1ldnD1 THR 167 HA 0.13 -0.02 0.39 -0.75 4.39 4.13 1ldnD1 THR 167 HB 0.10 0.06 0.21 -0.04 4.32 4.64 1ldnD1 THR 167 HG23 0.25 0.01 0.09 -0.04 1.22 1.52 1ldnD1 ALA 168 H 0.09 0.44 -0.17 -0.55 8.40 8.22 1ldnD1 ALA 168 HA 0.13 0.08 0.42 -0.75 4.34 4.22 1ldnD1 ALA 168 HB3 0.08 0.03 0.10 -0.04 1.41 1.58 1ldnD1 ARG 169 H 0.13 0.46 -0.19 -0.55 8.46 8.31 1ldnD1 ARG 169 HA 0.25 0.02 0.39 -0.75 4.34 4.24 1ldnD1 ARG 169 HB2 0.13 0.18 0.15 -0.04 1.90 2.32 1ldnD1 ARG 169 HB3 0.16 -0.02 -0.06 -0.04 1.80 1.85 1ldnD1 ARG 169 HG2 0.13 -0.01 0.03 -0.04 1.67 1.78 1ldnD1 ARG 169 HG3 0.10 -0.02 0.04 -0.04 1.67 1.75 1ldnD1 ARG 169 HD2 0.07 -0.01 -0.07 -0.04 3.22 3.17 1ldnD1 ARG 169 HD3 0.05 0.12 0.05 -0.04 3.22 3.40 1ldnD1 PHE 170 H 0.28 0.42 -0.37 -0.55 8.34 8.12 1ldnD1 PHE 170 HA 0.06 -0.05 0.32 -0.75 4.62 4.21 1ldnD1 PHE 170 HB2 0.05 0.07 0.06 -0.04 3.15 3.29 1ldnD1 PHE 170 HB3 0.03 0.21 0.06 -0.04 3.06 3.31 1ldnD1 PHE 170 HD2 -0.03 0.01 -0.25 -0.04 7.28 6.98 1ldnD1 PHE 170 HE2 -0.30 -0.04 -0.11 -0.04 7.38 6.89 1ldnD1 PHE 170 HZ -2.29 -0.05 -0.09 -0.04 7.32 4.85 1ldnD1 ARG 171 H 0.21 0.50 -0.01 -0.55 8.46 8.61 1ldnD1 ARG 171 HA -0.00 0.00 0.35 -0.75 4.34 3.94 1ldnD1 ARG 171 HB2 0.14 0.04 0.10 -0.04 1.90 2.14 1ldnD1 ARG 171 HB3 0.09 0.14 0.06 -0.04 1.80 2.06 1ldnD1 ARG 171 HG2 0.16 -0.03 0.14 -0.04 1.67 1.90 1ldnD1 ARG 171 HG3 0.16 -0.11 -0.02 -0.04 1.67 1.66 1ldnD1 ARG 171 HD2 0.09 0.39 0.17 -0.04 3.22 3.83 1ldnD1 ARG 171 HD3 0.16 -0.06 0.15 -0.04 3.22 3.43 1ldnD1 PHE 172 H 0.26 0.53 -0.34 -0.55 8.34 8.23 1ldnD1 PHE 172 HA 0.05 0.01 0.45 -0.75 4.62 4.38 1ldnD1 PHE 172 HB2 0.06 -0.01 0.08 -0.04 3.15 3.24 1ldnD1 PHE 172 HB3 0.07 0.05 0.20 -0.04 3.06 3.33 1ldnD1 PHE 172 HD2 0.05 -0.02 0.03 -0.04 7.28 7.30 1ldnD1 PHE 172 HE2 0.04 0.00 -0.04 -0.04 7.38 7.34 1ldnD1 PHE 172 HZ 0.03 0.01 -0.04 -0.04 7.32 7.28 1ldnD1 LEU 173 H 0.04 0.76 0.07 -0.55 8.37 8.69 1ldnD1 LEU 173 HA -0.42 0.02 0.48 -0.75 4.35 3.67 1ldnD1 LEU 173 HB2 0.07 0.08 0.16 -0.04 1.64 1.90 1ldnD1 LEU 173 HB3 -0.02 -0.07 0.04 -0.04 1.64 1.55 1ldnD1 LEU 173 HG 0.04 0.12 0.10 -0.04 1.64 1.87 1ldnD1 LEU 173 HD13 0.10 -0.02 -0.12 -0.04 0.93 0.85 1ldnD1 LEU 173 HD23 -0.17 -0.01 -0.01 -0.04 0.89 0.66 1ldnD1 LEU 174 H -0.03 0.76 -0.12 -0.55 8.37 8.43 1ldnD1 LEU 174 HA 0.24 -0.03 0.47 -0.75 4.35 4.28 1ldnD1 LEU 174 HB2 -0.11 0.21 -0.02 -0.04 1.64 1.67 1ldnD1 LEU 174 HB3 0.05 -0.02 -0.12 -0.04 1.64 1.50 1ldnD1 LEU 174 HG -0.16 -0.05 -0.06 -0.04 1.64 1.32 1ldnD1 LEU 174 HD13 -1.21 -0.01 -0.22 -0.04 0.93 -0.55 1ldnD1 LEU 174 HD23 0.32 -0.02 -0.07 -0.04 0.89 1.07 1ldnD1 GLY 175 H 0.05 0.37 -0.32 -0.55 8.43 7.98 1ldnD1 GLY 175 HA2 0.10 0.01 0.35 -0.51 4.01 3.97 1ldnD1 GLY 175 HA3 0.09 0.05 0.29 -0.51 4.01 3.93 1ldnD1 GLU 176 H -0.07 0.39 -0.24 -0.55 8.60 8.14 1ldnD1 GLU 176 HA 0.01 0.08 0.51 -0.75 4.29 4.13 1ldnD1 GLU 176 HB2 -0.36 0.06 0.17 -0.04 2.09 1.93 1ldnD1 GLU 176 HB3 -0.11 -0.04 -0.02 -0.04 1.99 1.78 1ldnD1 GLU 176 HG2 0.01 -0.00 0.04 -0.04 2.34 2.35 1ldnD1 GLU 176 HG3 -0.01 0.02 -0.02 -0.04 2.34 2.29 1ldnD1 TYR 177 H 0.10 0.44 0.04 -0.55 8.29 8.32 1ldnD1 TYR 177 HA -0.19 0.02 0.39 -0.75 4.56 4.03 1ldnD1 TYR 177 HB2 -0.16 0.01 0.10 -0.04 3.06 2.97 1ldnD1 TYR 177 HB3 -0.26 0.01 0.12 -0.04 2.98 2.81 1ldnD1 TYR 177 HD2 -1.47 0.03 -0.06 -0.04 7.15 5.61 1ldnD1 TYR 177 HE2 -0.32 -0.03 -0.05 -0.04 6.85 6.41 1ldnD1 PHE 178 H 0.29 0.38 -0.38 -0.55 8.34 8.08 1ldnD1 PHE 178 HA -0.16 0.13 0.70 -0.75 4.62 4.54 1ldnD1 PHE 178 HB2 0.00 0.06 -0.05 -0.04 3.15 3.12 1ldnD1 PHE 178 HB3 -0.03 -0.03 0.07 -0.04 3.06 3.04 1ldnD1 PHE 178 HD2 0.05 0.51 0.07 -0.04 7.28 7.87 1ldnD1 PHE 178 HE2 0.16 -0.08 -0.04 -0.04 7.38 7.37 1ldnD1 PHE 178 HZ 0.18 -0.12 -0.07 -0.04 7.32 7.27 1ldnD1 SER 179 H 0.03 0.28 -0.44 -0.55 8.46 7.78 1ldnD1 SER 179 HA 0.04 0.06 0.38 -0.75 4.49 4.20 1ldnD1 SER 179 HB2 0.01 -0.08 0.15 -0.04 3.95 3.99 1ldnD1 SER 179 HB3 -0.01 -0.01 0.05 -0.04 3.93 3.92 1ldnD1 VAL 180 H 0.08 0.63 0.13 -0.55 8.24 8.52 1ldnD1 VAL 180 HA 0.03 0.06 0.55 -0.75 4.13 4.01 1ldnD1 VAL 180 HB 0.00 -0.09 0.08 -0.04 2.12 2.07 1ldnD1 VAL 180 HG13 0.04 0.07 -0.23 -0.04 0.97 0.82 1ldnD1 VAL 180 HG23 0.01 0.02 -0.22 -0.04 0.95 0.72 1ldnD1 ALA 181 H 0.02 0.11 0.09 -0.55 8.40 8.06 1ldnD1 ALA 181 HA 0.05 0.14 0.45 -0.75 4.34 4.23 1ldnD1 ALA 181 HB3 0.03 0.01 0.06 -0.04 1.41 1.47 1ldnD1 PRO 182 HA 0.08 0.24 0.43 -0.51 4.44 4.68 1ldnD1 PRO 182 HB2 0.11 0.03 -0.06 -0.04 2.28 2.31 1ldnD1 PRO 182 HB3 0.19 0.04 -0.17 -0.04 2.02 2.04 1ldnD1 PRO 182 HG2 0.10 0.03 0.08 -0.04 2.03 2.20 1ldnD1 PRO 182 HG3 0.23 0.08 0.10 -0.04 2.03 2.40 1ldnD1 PRO 182 HD2 0.07 0.06 0.23 -0.04 3.68 4.00 1ldnD1 PRO 182 HD3 0.11 0.23 0.23 -0.04 3.65 4.18 1ldnD1 GLN 183 H 0.06 0.12 -0.15 -0.55 8.47 7.96 1ldnD1 GLN 183 HA 0.08 0.08 0.30 -0.75 4.36 4.06 1ldnD1 GLN 183 HB2 0.04 -0.06 -0.06 -0.04 2.15 2.03 1ldnD1 GLN 183 HB3 0.06 0.06 -0.05 -0.04 2.02 2.06 1ldnD1 GLN 183 HG2 0.05 0.05 0.00 -0.04 2.40 2.46 1ldnD1 GLN 183 HG3 0.06 0.01 0.03 -0.04 2.39 2.45 1ldnD1 GLN 183 HE21 0.03 0.01 0.00 -0.04 6.97 6.97 1ldnD1 GLN 183 HE22 0.04 0.03 -0.00 -0.04 7.69 7.71 1ldnD1 ASN 184 H -0.02 0.61 -0.72 -0.55 8.53 7.85 1ldnD1 ASN 184 HA -0.11 0.16 0.75 -0.75 4.76 4.81 1ldnD1 ASN 184 HB2 -0.07 0.07 0.05 -0.04 2.88 2.89 1ldnD1 ASN 184 HB3 -0.09 -0.07 0.19 -0.04 2.79 2.78 1ldnD1 ASN 184 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.97 1ldnD1 ASN 184 HD22 0.03 0.05 -0.01 -0.04 7.74 7.76 1ldnD1 VAL 185 H -0.12 0.73 -0.15 -0.55 8.24 8.15 1ldnD1 VAL 185 HA -0.26 0.08 0.88 -0.75 4.13 4.07 1ldnD1 VAL 185 HB -0.04 0.21 0.30 -0.04 2.12 2.55 1ldnD1 VAL 185 HG13 -0.12 -0.06 -0.20 -0.04 0.97 0.55 1ldnD1 VAL 185 HG23 -0.05 0.00 -0.22 -0.04 0.95 0.64 1ldnD1 HIS 186 H -0.19 1.03 0.31 -0.55 8.41 9.02 1ldnD1 HIS 186 HA 0.00 0.14 0.90 -0.75 4.63 4.92 1ldnD1 HIS 186 HB2 0.19 -0.06 0.10 -0.04 3.26 3.45 1ldnD1 HIS 186 HB3 0.09 -0.03 0.00 -0.04 3.20 3.23 1ldnD1 HIS 186 HD2 -0.04 0.27 -0.03 -0.04 6.97 7.13 1ldnD1 HIS 186 HE1 0.02 0.17 -0.10 -0.04 7.75 7.80 1ldnD1 ALA 187 H 0.07 0.40 0.14 -0.55 8.40 8.47 1ldnD1 ALA 187 HA -0.18 0.15 0.59 -0.75 4.34 4.16 1ldnD1 ALA 187 HB3 -0.10 -0.01 -0.12 -0.04 1.41 1.14 1ldnD1 TYR 188 H -0.01 0.20 0.15 -0.55 8.29 8.07 1ldnD1 TYR 188 HA 0.08 0.25 1.05 -0.75 4.56 5.17 1ldnD1 TYR 188 HB2 -0.04 -0.06 -0.12 -0.04 3.06 2.79 1ldnD1 TYR 188 HB3 -0.03 0.08 -0.04 -0.04 2.98 2.95 1ldnD1 TYR 188 HD2 0.02 0.03 -0.13 -0.04 7.15 7.03 1ldnD1 TYR 188 HE2 0.03 0.02 -0.09 -0.04 6.85 6.77 1ldnD1 ILE 189 H 0.08 0.33 0.22 -0.55 8.25 8.34 1ldnD1 ILE 189 HA -0.23 0.36 0.80 -0.75 4.18 4.36 1ldnD1 ILE 189 HB -0.06 -0.07 -0.09 -0.04 1.89 1.63 1ldnD1 ILE 189 HG12 -0.23 0.03 -0.20 -0.04 1.49 1.04 1ldnD1 ILE 189 HG13 -0.24 -0.00 -0.27 -0.04 1.21 0.66 1ldnD1 ILE 189 HG23 0.01 -0.03 -0.16 -0.04 0.93 0.71 1ldnD1 ILE 189 HD13 -1.51 0.05 -0.31 -0.04 0.88 -0.93 1ldnD1 ILE 190 H -0.06 0.43 0.33 -0.55 8.25 8.41 1ldnD1 ILE 190 HA -0.03 0.12 0.59 -0.75 4.18 4.10 1ldnD1 ILE 190 HB -0.13 0.26 0.22 -0.04 1.89 2.21 1ldnD1 ILE 190 HG12 -0.05 0.01 -0.09 -0.04 1.49 1.32 1ldnD1 ILE 190 HG13 0.02 -0.01 -0.13 -0.04 1.21 1.06 1ldnD1 ILE 190 HG23 -0.10 -0.02 -0.36 -0.04 0.93 0.41 1ldnD1 ILE 190 HD13 -0.26 -0.00 -0.08 -0.04 0.88 0.50 1ldnD1 GLY 191 H 0.12 0.58 0.24 -0.55 8.43 8.82 1ldnD1 GLY 191 HA2 0.02 0.05 0.27 -0.51 4.01 3.84 1ldnD1 GLY 191 HA3 0.03 0.21 0.54 -0.51 4.01 4.28 1ldnD1 GLU 192 H -0.10 0.18 -0.01 -0.55 8.60 8.12 1ldnD1 GLU 192 HA -0.04 -0.00 0.29 -0.75 4.29 3.79 1ldnD1 GLU 192 HB2 -0.12 0.14 0.04 -0.04 2.09 2.11 1ldnD1 GLU 192 HB3 -0.08 -0.09 -0.07 -0.04 1.99 1.71 1ldnD1 GLU 192 HG2 -0.09 -0.00 -1.11 -0.04 2.34 1.10 1ldnD1 GLU 192 HG3 -0.07 -0.02 -0.12 -0.04 2.34 2.09 1ldnD1 HIS 193 H 0.06 0.03 0.06 -0.55 8.41 8.01 1ldnD1 HIS 193 HA -0.03 0.19 0.49 -0.75 4.63 4.53 1ldnD1 HIS 193 HB2 -0.02 0.13 -0.31 -0.04 3.26 3.03 1ldnD1 HIS 193 HB3 -0.03 -0.20 0.15 -0.04 3.20 3.09 1ldnD1 HIS 193 HD2 -0.03 -0.15 0.08 -0.04 6.97 6.83 1ldnD1 HIS 193 HE1 -0.05 0.01 -0.06 -0.04 7.75 7.60 1ldnD1 GLY 194 H -0.13 0.58 0.15 -0.55 8.43 8.49 1ldnD1 GLY 194 HA2 -0.34 0.08 0.27 -0.51 4.01 3.51 1ldnD1 GLY 194 HA3 -0.18 -0.06 0.53 -0.51 4.01 3.79 1ldnD1 ASP 195 H -0.05 0.05 0.16 -0.55 8.40 8.01 1ldnD1 ASP 195 HA 0.01 0.21 0.47 -0.75 4.63 4.56 1ldnD1 ASP 195 HB2 0.00 -0.07 0.12 -0.04 2.71 2.72 1ldnD1 ASP 195 HB3 0.03 0.11 0.06 -0.04 2.70 2.86 1ldnD1 THR 196 H -0.05 -0.05 -0.14 -0.55 8.28 7.50 1ldnD1 THR 196 HA 0.05 0.29 0.84 -0.75 4.39 4.82 1ldnD1 THR 196 HB -0.15 -0.03 0.17 -0.04 4.32 4.28 1ldnD1 THR 196 HG23 -0.20 0.03 -0.01 -0.04 1.22 1.00 1ldnD1 GLU 197 H 0.02 0.13 -0.39 -0.55 8.60 7.82 1ldnD1 GLU 197 HA 0.03 0.08 0.44 -0.75 4.29 4.08 1ldnD1 GLU 197 HB2 0.05 -0.05 -0.00 -0.04 2.09 2.05 1ldnD1 GLU 197 HB3 0.02 0.03 0.13 -0.04 1.99 2.13 1ldnD1 GLU 197 HG2 0.12 0.05 -0.05 -0.04 2.34 2.43 1ldnD1 GLU 197 HG3 0.31 -0.04 -0.43 -0.04 2.34 2.15 1ldnD1 LEU 198 H -0.01 0.42 0.33 -0.55 8.37 8.57 1ldnD1 LEU 198 HA -0.33 0.18 0.72 -0.75 4.35 4.16 1ldnD1 LEU 198 HB2 -0.13 0.02 0.01 -0.04 1.64 1.50 1ldnD1 LEU 198 HB3 -0.01 0.19 -0.30 -0.04 1.64 1.48 1ldnD1 LEU 198 HG -0.02 -0.14 -0.06 -0.04 1.64 1.38 1ldnD1 LEU 198 HD13 0.02 -0.00 -0.13 -0.04 0.93 0.77 1ldnD1 LEU 198 HD23 0.14 -0.00 -0.24 -0.04 0.89 0.74 1ldnD1 PRO 199 HA -0.78 0.27 0.70 -0.51 4.44 4.12 1ldnD1 PRO 199 HB2 -1.63 -0.05 -0.01 -0.04 2.28 0.55 1ldnD1 PRO 199 HB3 -1.36 0.06 0.05 -0.04 2.02 0.73 1ldnD1 PRO 199 HG2 -0.50 0.01 0.11 -0.04 2.03 1.60 1ldnD1 PRO 199 HG3 -2.47 0.07 0.08 -0.04 2.03 -0.33 1ldnD1 PRO 199 HD2 -0.54 0.06 0.25 -0.04 3.68 3.40 1ldnD1 PRO 199 HD3 -1.49 0.23 0.24 -0.04 3.65 2.60 1ldnD1 VAL 200 H -0.28 0.75 0.21 -0.55 8.24 8.38 1ldnD1 VAL 200 HA -0.09 0.04 0.60 -0.75 4.13 3.93 1ldnD1 VAL 200 HB -0.02 0.02 0.15 -0.04 2.12 2.23 1ldnD1 VAL 200 HG13 0.01 -0.03 -0.03 -0.04 0.97 0.88 1ldnD1 VAL 200 HG23 -0.02 0.05 -0.18 -0.04 0.95 0.76 1ldnD1 TRP 201 H -0.13 0.39 -0.23 -0.55 7.97 7.45 1ldnD1 TRP 201 HA 0.02 0.10 0.28 -0.75 4.62 4.27 1ldnD1 TRP 201 HB2 -0.03 -0.02 0.02 -0.04 3.23 3.16 1ldnD1 TRP 201 HB3 -0.02 -0.00 -0.06 -0.04 3.23 3.11 1ldnD1 TRP 201 HD1 -0.07 0.03 0.02 -0.04 7.22 7.16 1ldnD1 TRP 201 HE1 -0.07 0.05 -0.02 -0.04 10.20 10.12 1ldnD1 TRP 201 HE3 0.00 -0.04 -0.02 -0.04 7.59 7.49 1ldnD1 TRP 201 HZ2 0.27 0.11 -0.04 -0.04 7.44 7.75 1ldnD1 TRP 201 HZ3 -0.07 0.03 -0.09 -0.04 7.13 6.96 1ldnD1 TRP 201 HH2 0.06 0.04 -0.01 -0.04 7.19 7.23 1ldnD1 SER 202 H 0.13 0.03 -0.23 -0.55 8.46 7.84 1ldnD1 SER 202 HA 0.06 0.06 0.36 -0.75 4.49 4.22 1ldnD1 SER 202 HB2 0.03 0.05 0.10 -0.04 3.95 4.09 1ldnD1 SER 202 HB3 0.06 -0.15 0.12 -0.04 3.93 3.92 1ldnD1 GLN 203 H -0.06 0.26 -0.72 -0.55 8.47 7.40 1ldnD1 GLN 203 HA -0.32 0.16 0.63 -0.75 4.36 4.07 1ldnD1 GLN 203 HB2 -0.02 -0.11 -0.14 -0.04 2.15 1.84 1ldnD1 GLN 203 HB3 -0.07 -0.01 0.14 -0.04 2.02 2.04 1ldnD1 GLN 203 HG2 0.07 -0.05 0.02 -0.04 2.40 2.40 1ldnD1 GLN 203 HG3 0.11 0.07 0.04 -0.04 2.39 2.56 1ldnD1 GLN 203 HE21 0.04 -0.03 -0.01 -0.04 6.97 6.92 1ldnD1 GLN 203 HE22 0.04 0.12 -0.04 -0.04 7.69 7.77 1ldnD1 ALA 204 H -0.31 0.33 0.04 -0.55 8.40 7.91 1ldnD1 ALA 204 HA -0.25 0.43 1.04 -0.75 4.34 4.81 1ldnD1 ALA 204 HB3 -0.06 -0.03 0.05 -0.04 1.41 1.34 1ldnD1 TYR 205 H -0.01 0.83 0.28 -0.55 8.29 8.84 1ldnD1 TYR 205 HA -0.05 0.00 0.65 -0.75 4.56 4.40 1ldnD1 TYR 205 HB2 0.06 0.04 -0.34 -0.04 3.06 2.78 1ldnD1 TYR 205 HB3 -0.01 0.01 -0.65 -0.04 2.98 2.29 1ldnD1 TYR 205 HD2 0.00 0.04 -0.28 -0.04 7.15 6.87 1ldnD1 TYR 205 HE2 -0.04 0.02 -0.12 -0.04 6.85 6.66 1ldnD1 ILE 206 H -0.01 0.68 -0.04 -0.55 8.25 8.33 1ldnD1 ILE 206 HA -0.20 0.20 0.80 -0.75 4.18 4.23 1ldnD1 ILE 206 HB -0.24 0.02 0.15 -0.04 1.89 1.78 1ldnD1 ILE 206 HG12 -0.43 -0.11 -0.17 -0.04 1.49 0.74 1ldnD1 ILE 206 HG13 -1.20 0.02 -0.06 -0.04 1.21 -0.07 1ldnD1 ILE 206 HG23 -0.20 0.02 -0.03 -0.04 0.93 0.68 1ldnD1 ILE 206 HD13 -0.35 0.04 -0.24 -0.04 0.88 0.29 1ldnD1 GLY 207 H -0.16 0.52 0.10 -0.55 8.43 8.35 1ldnD1 GLY 207 HA2 -0.02 0.08 0.34 -0.51 4.01 3.90 1ldnD1 GLY 207 HA3 -0.01 -0.01 0.56 -0.51 4.01 4.03 1ldnD1 VAL 208 H 0.01 0.04 0.34 -0.55 8.24 8.08 1ldnD1 VAL 208 HA -0.13 0.11 0.53 -0.75 4.13 3.89 1ldnD1 VAL 208 HB -0.07 0.01 0.08 -0.04 2.12 2.10 1ldnD1 VAL 208 HG13 -0.02 0.01 -0.32 -0.04 0.97 0.60 1ldnD1 VAL 208 HG23 -0.01 -0.01 -0.10 -0.04 0.95 0.79 1ldnD1 MET 209 H 0.03 0.06 0.25 -0.55 8.47 8.27 1ldnD1 MET 209 HA 0.06 0.12 0.68 -0.75 4.52 4.63 1ldnD1 MET 209 HB2 0.01 -0.12 0.20 -0.04 2.15 2.20 1ldnD1 MET 209 HB3 0.00 0.12 0.27 -0.04 2.03 2.38 1ldnD1 MET 209 HG2 0.01 -0.03 0.05 -0.04 2.63 2.62 1ldnD1 MET 209 HG3 0.02 0.02 0.00 -0.04 2.56 2.55 1ldnD1 MET 209 HE3 0.02 0.03 -0.05 -0.04 2.10 2.07 1ldnD1 PRO 210 HA 0.05 0.19 0.45 -0.51 4.44 4.62 1ldnD1 PRO 210 HB2 0.02 -0.06 -0.11 -0.04 2.28 2.09 1ldnD1 PRO 210 HB3 -0.01 0.09 0.09 -0.04 2.02 2.15 1ldnD1 PRO 210 HG2 0.07 0.01 0.05 -0.04 2.03 2.12 1ldnD1 PRO 210 HG3 0.19 0.08 0.06 -0.04 2.03 2.32 1ldnD1 PRO 210 HD2 0.07 0.05 0.21 -0.04 3.68 3.97 1ldnD1 PRO 210 HD3 0.14 0.43 0.30 -0.04 3.65 4.47 1ldnD1 ILE 211 H -0.08 0.52 0.18 -0.55 8.25 8.32 1ldnD1 ILE 211 HA -0.08 0.21 0.53 -0.75 4.18 4.09 1ldnD1 ILE 211 HB 0.11 0.02 0.00 -0.04 1.89 1.98 1ldnD1 ILE 211 HG12 -0.25 0.06 -0.19 -0.04 1.49 1.07 1ldnD1 ILE 211 HG13 -0.09 0.00 -0.53 -0.04 1.21 0.55 1ldnD1 ILE 211 HG23 0.17 -0.02 -0.29 -0.04 0.93 0.75 1ldnD1 ILE 211 HD13 0.02 0.01 -0.17 -0.04 0.88 0.69 1ldnD1 ARG 212 H 0.01 0.26 0.00 -0.55 8.46 8.18 1ldnD1 ARG 212 HA -0.03 -0.02 0.51 -0.75 4.34 4.05 1ldnD1 ARG 212 HB2 0.01 0.11 0.15 -0.04 1.90 2.13 1ldnD1 ARG 212 HB3 -0.02 0.02 0.17 -0.04 1.80 1.93 1ldnD1 ARG 212 HG2 0.05 -0.01 -0.01 -0.04 1.67 1.67 1ldnD1 ARG 212 HG3 0.06 0.00 -0.07 -0.04 1.67 1.62 1ldnD1 ARG 212 HD2 -0.12 0.02 -0.00 -0.04 3.22 3.07 1ldnD1 ARG 212 HD3 -0.22 -0.04 -0.03 -0.04 3.22 2.88 1ldnD1 LYS 213 H 0.03 0.27 -0.13 -0.55 8.42 8.03 1ldnD1 LYS 213 HA 0.01 0.02 0.37 -0.75 4.32 3.97 1ldnD1 LYS 213 HB2 0.02 0.13 0.10 -0.04 1.87 2.08 1ldnD1 LYS 213 HB3 0.02 0.02 -0.52 -0.04 1.79 1.27 1ldnD1 LYS 213 HG2 0.03 0.09 -0.18 -0.04 1.46 1.35 1ldnD1 LYS 213 HG3 0.02 -0.05 0.01 -0.04 1.46 1.40 1ldnD1 LYS 213 HD2 0.02 -0.01 0.04 -0.04 1.69 1.70 1ldnD1 LYS 213 HD3 0.03 0.03 -0.01 -0.04 1.68 1.69 1ldnD1 LYS 213 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 1ldnD1 LYS 213 HE3 0.02 0.02 -0.00 -0.04 2.99 2.99 1ldnD1 LEU 214 H 0.05 0.35 0.23 -0.55 8.37 8.46 1ldnD1 LEU 214 HA 0.05 0.21 0.70 -0.75 4.35 4.56 1ldnD1 LEU 214 HB2 0.18 -0.00 0.07 -0.04 1.64 1.85 1ldnD1 LEU 214 HB3 0.10 0.04 0.16 -0.04 1.64 1.90 1ldnD1 LEU 214 HG 0.01 0.14 0.07 -0.04 1.64 1.81 1ldnD1 LEU 214 HD13 -0.11 0.01 0.05 -0.04 0.93 0.83 1ldnD1 LEU 214 HD23 0.02 0.01 0.01 -0.04 0.89 0.89 1ldnD1 VAL 215 H 0.06 -0.14 0.20 -0.55 8.24 7.82 1ldnD1 VAL 215 HA 0.08 0.25 0.81 -0.75 4.13 4.51 1ldnD1 VAL 215 HB 0.05 -0.12 0.14 -0.04 2.12 2.14 1ldnD1 VAL 215 HG13 0.25 0.10 -0.04 -0.04 0.97 1.25 1ldnD1 VAL 215 HG23 -0.05 -0.01 -0.04 -0.04 0.95 0.81 1ldnD1 GLU 216 H 0.02 0.03 -0.17 -0.55 8.60 7.93 1ldnD1 GLU 216 HA -0.01 -0.01 0.17 -0.75 4.29 3.69 1ldnD1 GLU 216 HB2 -0.01 0.02 0.05 -0.04 2.09 2.12 1ldnD1 GLU 216 HB3 0.00 -0.02 -0.02 -0.04 1.99 1.91 1ldnD1 GLU 216 HG2 0.01 0.08 -0.55 -0.04 2.34 1.84 1ldnD1 GLU 216 HG3 0.00 -0.01 -0.17 -0.04 2.34 2.12 1ldnD1 SER 217 H 0.02 0.01 -1.21 -0.55 8.46 6.74 1ldnD1 SER 217 HA 0.01 0.17 0.70 -0.75 4.49 4.61 1ldnD1 SER 217 HB2 0.01 0.02 0.07 -0.04 3.95 4.01 1ldnD1 SER 217 HB3 0.01 0.02 -0.03 -0.04 3.93 3.88 1ldnD1 LYS 218 H 0.01 1.00 0.01 -0.55 8.42 8.89 1ldnD1 LYS 218 HA 0.00 0.27 0.86 -0.75 4.32 4.69 1ldnD1 LYS 218 HB2 0.01 -0.05 0.22 -0.04 1.87 2.01 1ldnD1 LYS 218 HB3 0.01 0.11 0.01 -0.04 1.79 1.88 1ldnD1 LYS 218 HG2 0.04 0.17 0.27 -0.04 1.46 1.89 1ldnD1 LYS 218 HG3 0.04 -0.33 0.19 -0.04 1.46 1.32 1ldnD1 LYS 218 HD2 0.08 0.02 0.08 -0.04 1.69 1.83 1ldnD1 LYS 218 HD3 0.01 -0.02 0.05 -0.04 1.68 1.69 1ldnD1 LYS 218 HE2 -0.00 0.04 0.02 -0.04 2.99 3.01 1ldnD1 LYS 218 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.94 1ldnD1 GLY 219 H -0.00 0.26 -0.21 -0.55 8.43 7.92 1ldnD1 GLY 219 HA2 -0.02 -0.17 0.30 -0.51 4.01 3.61 1ldnD1 GLY 219 HA3 -0.01 0.14 0.23 -0.51 4.01 3.86 1ldnD1 GLU 220 H -0.03 0.02 0.09 -0.55 8.60 8.13 1ldnD1 GLU 220 HA -0.04 -0.12 0.32 -0.75 4.29 3.69 1ldnD1 GLU 220 HB2 -0.02 0.01 -0.56 -0.04 2.09 1.48 1ldnD1 GLU 220 HB3 -0.02 0.11 0.25 -0.04 1.99 2.29 1ldnD1 GLU 220 HG2 -0.03 -0.06 0.02 -0.04 2.34 2.22 1ldnD1 GLU 220 HG3 -0.02 0.06 -0.01 -0.04 2.34 2.33 1ldnD1 GLU 221 H -0.03 -0.22 -0.26 -0.55 8.60 7.54 1ldnD1 GLU 221 HA -0.01 0.10 0.48 -0.75 4.29 4.10 1ldnD1 GLU 221 HB2 0.00 0.34 0.12 -0.04 2.09 2.51 1ldnD1 GLU 221 HB3 0.01 -0.00 0.05 -0.04 1.99 2.00 1ldnD1 GLU 221 HG2 -0.01 0.24 -0.65 -0.04 2.34 1.88 1ldnD1 GLU 221 HG3 -0.00 -0.02 -0.08 -0.04 2.34 2.19 1ldnD1 ALA 222 H 0.01 0.71 0.11 -0.55 8.40 8.68 1ldnD1 ALA 222 HA 0.07 0.15 0.36 -0.75 4.34 4.16 1ldnD1 ALA 222 HB3 0.01 -0.01 0.12 -0.04 1.41 1.48 1ldnD1 GLN 223 H -0.06 0.05 -0.21 -0.55 8.47 7.70 1ldnD1 GLN 223 HA -0.18 0.05 0.23 -0.75 4.36 3.71 1ldnD1 GLN 223 HB2 -0.06 -0.28 0.14 -0.04 2.15 1.91 1ldnD1 GLN 223 HB3 -0.08 0.17 -0.06 -0.04 2.02 2.01 1ldnD1 GLN 223 HG2 -0.07 -0.09 0.03 -0.04 2.40 2.24 1ldnD1 GLN 223 HG3 -0.07 0.12 0.03 -0.04 2.39 2.43 1ldnD1 GLN 223 HE21 -0.19 0.03 -0.05 -0.04 6.97 6.72 1ldnD1 GLN 223 HE22 -0.10 0.00 -0.07 -0.04 7.69 7.49 1ldnD1 LYS 224 H -0.06 0.04 -0.26 -0.55 8.42 7.59 1ldnD1 LYS 224 HA -0.05 0.03 0.47 -0.75 4.32 4.01 1ldnD1 LYS 224 HB2 -0.03 0.07 0.03 -0.04 1.87 1.90 1ldnD1 LYS 224 HB3 -0.02 0.02 0.01 -0.04 1.79 1.75 1ldnD1 LYS 224 HG2 -0.03 -0.08 -0.08 -0.04 1.46 1.22 1ldnD1 LYS 224 HG3 -0.03 0.05 -0.17 -0.04 1.46 1.27 1ldnD1 LYS 224 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1ldnD1 LYS 224 HD3 -0.02 0.04 -0.02 -0.04 1.68 1.63 1ldnD1 LYS 224 HE2 -0.01 0.06 -0.01 -0.04 2.99 2.98 1ldnD1 LYS 224 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1ldnD1 ASP 225 H -0.08 0.96 0.02 -0.55 8.40 8.76 1ldnD1 ASP 225 HA -0.09 -0.03 0.42 -0.75 4.63 4.18 1ldnD1 ASP 225 HB2 -0.10 0.20 0.11 -0.04 2.71 2.88 1ldnD1 ASP 225 HB3 -0.44 -0.05 0.02 -0.04 2.70 2.18 1ldnD1 LEU 226 H -0.26 0.82 -0.06 -0.55 8.37 8.32 1ldnD1 LEU 226 HA -0.13 -0.02 0.35 -0.75 4.35 3.80 1ldnD1 LEU 226 HB2 -0.49 0.14 0.00 -0.04 1.64 1.25 1ldnD1 LEU 226 HB3 -1.10 -0.07 -0.03 -0.04 1.64 0.40 1ldnD1 LEU 226 HG -0.31 0.22 -0.04 -0.04 1.64 1.47 1ldnD1 LEU 226 HD13 -0.29 -0.04 -0.20 -0.04 0.93 0.36 1ldnD1 LEU 226 HD23 -0.17 -0.00 -0.06 -0.04 0.89 0.61 1ldnD1 GLU 227 H -0.11 0.42 -0.20 -0.55 8.60 8.17 1ldnD1 GLU 227 HA 0.22 -0.03 0.38 -0.75 4.29 4.10 1ldnD1 GLU 227 HB2 -0.00 0.13 0.18 -0.04 2.09 2.35 1ldnD1 GLU 227 HB3 0.08 -0.02 -0.05 -0.04 1.99 1.96 1ldnD1 GLU 227 HG2 0.02 -0.01 0.02 -0.04 2.34 2.33 1ldnD1 GLU 227 HG3 0.09 -0.05 0.05 -0.04 2.34 2.39 1ldnD1 ARG 228 H 0.02 0.61 -0.24 -0.55 8.46 8.30 1ldnD1 ARG 228 HA 0.05 -0.03 0.39 -0.75 4.34 3.99 1ldnD1 ARG 228 HB2 -0.02 0.54 0.28 -0.04 1.90 2.66 1ldnD1 ARG 228 HB3 0.01 -0.08 -0.02 -0.04 1.80 1.67 1ldnD1 ARG 228 HG2 0.01 -0.05 0.01 -0.04 1.67 1.60 1ldnD1 ARG 228 HG3 -0.02 -0.04 -0.14 -0.04 1.67 1.43 1ldnD1 ARG 228 HD2 0.00 -0.02 -0.04 -0.04 3.22 3.12 1ldnD1 ARG 228 HD3 0.00 0.00 -0.02 -0.04 3.22 3.16 1ldnD1 ILE 229 H 0.09 0.44 -0.10 -0.55 8.25 8.13 1ldnD1 ILE 229 HA 0.09 0.03 0.39 -0.75 4.18 3.94 1ldnD1 ILE 229 HB 0.26 0.13 0.17 -0.04 1.89 2.40 1ldnD1 ILE 229 HG12 0.02 -0.01 -0.07 -0.04 1.49 1.38 1ldnD1 ILE 229 HG13 -0.02 0.02 -0.01 -0.04 1.21 1.16 1ldnD1 ILE 229 HG23 0.31 -0.02 -0.13 -0.04 0.93 1.06 1ldnD1 ILE 229 HD13 -0.21 -0.00 -0.12 -0.04 0.88 0.51 1ldnD1 PHE 230 H 0.55 0.45 -0.06 -0.55 8.34 8.73 1ldnD1 PHE 230 HA 0.16 -0.05 0.26 -0.75 4.62 4.23 1ldnD1 PHE 230 HB2 0.42 -0.03 0.11 -0.04 3.15 3.60 1ldnD1 PHE 230 HB3 0.27 0.18 0.14 -0.04 3.06 3.61 1ldnD1 PHE 230 HD2 -0.11 0.00 -0.02 -0.04 7.28 7.11 1ldnD1 PHE 230 HE2 -0.10 -0.01 -0.10 -0.04 7.38 7.13 1ldnD1 PHE 230 HZ -0.05 0.30 -0.15 -0.04 7.32 7.38 1ldnD1 VAL 231 H 0.12 0.53 -0.27 -0.55 8.24 8.07 1ldnD1 VAL 231 HA -0.28 -0.03 0.45 -0.75 4.13 3.52 1ldnD1 VAL 231 HB 0.02 0.18 0.15 -0.04 2.12 2.42 1ldnD1 VAL 231 HG13 -0.02 -0.02 -0.07 -0.04 0.97 0.82 1ldnD1 VAL 231 HG23 0.08 0.09 0.05 -0.04 0.95 1.13 1ldnD1 ASN 232 H 0.01 0.65 0.00 -0.55 8.53 8.65 1ldnD1 ASN 232 HA -0.01 -0.03 0.37 -0.75 4.76 4.34 1ldnD1 ASN 232 HB2 0.04 0.13 0.19 -0.04 2.88 3.20 1ldnD1 ASN 232 HB3 0.03 -0.09 -0.04 -0.04 2.79 2.65 1ldnD1 ASN 232 HD21 0.02 -0.05 -0.03 -0.04 7.03 6.92 1ldnD1 ASN 232 HD22 0.03 -0.01 -0.08 -0.04 7.74 7.64 1ldnD1 VAL 233 H -0.02 0.67 -0.31 -0.55 8.24 8.02 1ldnD1 VAL 233 HA 0.04 -0.03 0.35 -0.75 4.13 3.73 1ldnD1 VAL 233 HB -0.12 0.33 0.20 -0.04 2.12 2.49 1ldnD1 VAL 233 HG13 -0.04 -0.03 -0.17 -0.04 0.97 0.70 1ldnD1 VAL 233 HG23 0.33 0.00 -0.24 -0.04 0.95 0.99 1ldnD1 ARG 234 H -0.45 0.94 0.07 -0.55 8.46 8.46 1ldnD1 ARG 234 HA -0.21 -0.06 0.32 -0.75 4.34 3.64 1ldnD1 ARG 234 HB2 -1.20 0.07 0.11 -0.04 1.90 0.84 1ldnD1 ARG 234 HB3 -0.45 0.07 0.13 -0.04 1.80 1.52 1ldnD1 ARG 234 HG2 -0.14 -0.07 0.09 -0.04 1.67 1.51 1ldnD1 ARG 234 HG3 -0.24 0.07 0.02 -0.04 1.67 1.48 1ldnD1 ARG 234 HD2 -0.07 -0.04 -0.10 -0.04 3.22 2.97 1ldnD1 ARG 234 HD3 -0.01 0.02 0.08 -0.04 3.22 3.27 1ldnD1 ASP 235 H -0.09 0.49 -0.47 -0.55 8.40 7.78 1ldnD1 ASP 235 HA 0.03 0.05 0.78 -0.75 4.63 4.74 1ldnD1 ASP 235 HB2 0.01 0.15 0.02 -0.04 2.71 2.85 1ldnD1 ASP 235 HB3 0.13 -0.11 0.11 -0.04 2.70 2.78 1ldnD1 ALA 236 H -0.06 0.55 -0.23 -0.55 8.40 8.12 1ldnD1 ALA 236 HA 0.00 0.07 0.39 -0.75 4.34 4.05 1ldnD1 ALA 236 HB3 -0.01 0.01 0.15 -0.04 1.41 1.52 1ldnD1 ALA 237 H -0.15 0.18 -0.19 -0.55 8.40 7.68 1ldnD1 ALA 237 HA -0.09 -0.02 0.29 -0.75 4.34 3.77 1ldnD1 ALA 237 HB3 -0.28 0.01 0.02 -0.04 1.41 1.12 1ldnD1 TYR 238 H -0.39 0.13 -0.21 -0.55 8.29 7.27 1ldnD1 TYR 238 HA -0.01 0.02 0.37 -0.75 4.56 4.18 1ldnD1 TYR 238 HB2 -0.02 0.11 0.12 -0.04 3.06 3.22 1ldnD1 TYR 238 HB3 -0.02 0.01 0.07 -0.04 2.98 2.99 1ldnD1 TYR 238 HD2 -0.03 0.03 0.02 -0.04 7.15 7.14 1ldnD1 TYR 238 HE2 -0.05 0.11 0.05 -0.04 6.85 6.92 1ldnD1 GLN 239 H 0.06 0.84 -0.06 -0.55 8.47 8.77 1ldnD1 GLN 239 HA 0.05 0.02 0.37 -0.75 4.36 4.04 1ldnD1 GLN 239 HB2 0.02 0.07 0.08 -0.04 2.15 2.28 1ldnD1 GLN 239 HB3 0.03 -0.04 0.06 -0.04 2.02 2.03 1ldnD1 GLN 239 HG2 0.04 -0.05 -0.02 -0.04 2.40 2.34 1ldnD1 GLN 239 HG3 0.06 0.20 -0.04 -0.04 2.39 2.57 1ldnD1 GLN 239 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.91 1ldnD1 GLN 239 HE22 0.02 -0.03 -0.08 -0.04 7.69 7.56 1ldnD1 ILE 240 H -0.00 0.64 -0.12 -0.55 8.25 8.22 1ldnD1 ILE 240 HA -0.01 0.11 0.66 -0.75 4.18 4.19 1ldnD1 ILE 240 HB -0.05 -0.05 -0.02 -0.04 1.89 1.73 1ldnD1 ILE 240 HG12 -0.00 0.02 -0.05 -0.04 1.49 1.41 1ldnD1 ILE 240 HG13 -0.00 0.22 -0.01 -0.04 1.21 1.38 1ldnD1 ILE 240 HG23 -0.08 -0.02 -0.03 -0.04 0.93 0.77 1ldnD1 ILE 240 HD13 -0.02 -0.05 -0.09 -0.04 0.88 0.69 1ldnD1 ILE 241 H 0.00 0.96 0.03 -0.55 8.25 8.69 1ldnD1 ILE 241 HA -0.00 -0.09 0.04 -0.75 4.18 3.38 1ldnD1 ILE 241 HB 0.07 0.04 0.10 -0.04 1.89 2.06 1ldnD1 ILE 241 HG12 0.04 0.20 -0.09 -0.04 1.49 1.59 1ldnD1 ILE 241 HG13 -0.00 -0.18 -0.13 -0.04 1.21 0.86 1ldnD1 ILE 241 HG23 0.06 0.04 -0.29 -0.04 0.93 0.70 1ldnD1 ILE 241 HD13 0.00 -0.06 -0.34 -0.04 0.88 0.44 1ldnD1 GLU 242 H 0.04 0.68 -0.17 -0.55 8.60 8.60 1ldnD1 GLU 242 HA 0.03 -0.01 0.39 -0.75 4.29 3.95 1ldnD1 GLU 242 HB2 0.03 -0.11 0.09 -0.04 2.09 2.07 1ldnD1 GLU 242 HB3 0.04 0.19 0.16 -0.04 1.99 2.33 1ldnD1 GLU 242 HG2 0.02 0.08 -0.46 -0.04 2.34 1.93 1ldnD1 GLU 242 HG3 0.01 -0.06 -0.02 -0.04 2.34 2.23 1ldnD1 LYS 243 H 0.01 0.22 -0.38 -0.55 8.42 7.71 1ldnD1 LYS 243 HA 0.01 0.05 0.53 -0.75 4.32 4.16 1ldnD1 LYS 243 HB2 0.00 0.13 0.27 -0.04 1.87 2.23 1ldnD1 LYS 243 HB3 -0.00 -0.06 -0.01 -0.04 1.79 1.68 1ldnD1 LYS 243 HG2 0.01 -0.05 0.04 -0.04 1.46 1.41 1ldnD1 LYS 243 HG3 0.01 -0.01 0.04 -0.04 1.46 1.46 1ldnD1 LYS 243 HD2 0.01 0.27 0.04 -0.04 1.69 1.98 1ldnD1 LYS 243 HD3 0.02 -0.08 -0.01 -0.04 1.68 1.57 1ldnD1 LYS 243 HE2 0.02 -0.05 -0.00 -0.04 2.99 2.92 1ldnD1 LYS 243 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.93 1ldnD1 LYS 244 H -0.02 0.59 0.06 -0.55 8.42 8.49 1ldnD1 LYS 244 HA -0.01 0.20 0.74 -0.75 4.32 4.50 1ldnD1 LYS 244 HB2 -0.03 -0.01 0.20 -0.04 1.87 1.99 1ldnD1 LYS 244 HB3 -0.03 -0.01 -0.13 -0.04 1.79 1.58 1ldnD1 LYS 244 HG2 -0.11 -0.00 -0.00 -0.04 1.46 1.31 1ldnD1 LYS 244 HG3 -0.09 -0.06 0.06 -0.04 1.46 1.33 1ldnD1 LYS 244 HD2 -0.08 0.01 -0.02 -0.04 1.69 1.56 1ldnD1 LYS 244 HD3 -0.14 0.06 -0.02 -0.04 1.68 1.55 1ldnD1 LYS 244 HE2 -0.16 0.01 0.01 -0.04 2.99 2.81 1ldnD1 LYS 244 HE3 -0.37 -0.19 0.05 -0.04 2.99 2.44 1ldnD1 GLY 245 H -0.01 0.56 0.07 -0.55 8.43 8.50 1ldnD1 GLY 245 HA2 0.01 0.13 0.46 -0.51 4.01 4.10 1ldnD1 GLY 245 HA3 -0.01 0.04 0.52 -0.51 4.01 4.05 1ldnD1 ALA 246 H -0.04 0.44 -0.18 -0.55 8.40 8.07 1ldnD1 ALA 246 HA 0.04 0.09 0.57 -0.75 4.34 4.29 1ldnD1 ALA 246 HB3 0.05 0.01 -0.02 -0.04 1.41 1.41 1ldnD1 THR 247 H 0.07 0.16 0.15 -0.55 8.28 8.12 1ldnD1 THR 247 HA -0.36 0.20 0.79 -0.75 4.39 4.27 1ldnD1 THR 247 HB -0.13 -0.08 0.10 -0.04 4.32 4.17 1ldnD1 THR 247 HG23 -0.07 0.05 -0.24 -0.04 1.22 0.92 1ldnD1 TYR 248 H -0.53 -0.14 0.22 -0.55 8.29 7.30 1ldnD1 TYR 248 HA -0.01 0.02 0.30 -0.75 4.56 4.12 1ldnD1 TYR 248 HB2 0.01 0.14 -0.20 -0.04 3.06 2.96 1ldnD1 TYR 248 HB3 0.04 0.05 -0.03 -0.04 2.98 2.99 1ldnD1 TYR 248 HD2 -0.33 0.07 -0.58 -0.04 7.15 6.26 1ldnD1 TYR 248 HE2 -0.69 0.11 -0.16 -0.04 6.85 6.07 1ldnD1 TYR 249 H -0.44 0.01 0.22 -0.55 8.29 7.52 1ldnD1 TYR 249 HA 0.11 0.26 0.63 -0.75 4.56 4.80 1ldnD1 TYR 249 HB2 -0.09 0.01 0.04 -0.04 3.06 2.98 1ldnD1 TYR 249 HB3 0.01 0.11 0.02 -0.04 2.98 3.09 1ldnD1 TYR 249 HD2 0.03 0.01 -0.01 -0.04 7.15 7.14 1ldnD1 TYR 249 HE2 0.12 0.05 -0.04 -0.04 6.85 6.94 1ldnD1 GLY 250 H -0.01 -0.06 0.05 -0.55 8.43 7.86 1ldnD1 GLY 250 HA2 0.04 0.22 0.36 -0.51 4.01 4.12 1ldnD1 GLY 250 HA3 0.02 0.07 0.23 -0.51 4.01 3.82 1ldnD1 ILE 251 H 0.04 -0.05 -0.38 -0.55 8.25 7.31 1ldnD1 ILE 251 HA 0.01 0.08 0.52 -0.75 4.18 4.04 1ldnD1 ILE 251 HB 0.02 -0.04 -0.03 -0.04 1.89 1.80 1ldnD1 ILE 251 HG12 0.00 0.06 -0.02 -0.04 1.49 1.49 1ldnD1 ILE 251 HG13 0.01 0.05 -0.14 -0.04 1.21 1.09 1ldnD1 ILE 251 HG23 0.10 -0.01 -0.03 -0.04 0.93 0.95 1ldnD1 ILE 251 HD13 -0.07 -0.01 0.03 -0.04 0.88 0.79 1ldnD1 ALA 252 H 0.15 0.38 -0.22 -0.55 8.40 8.16 1ldnD1 ALA 252 HA 0.23 0.02 0.32 -0.75 4.34 4.16 1ldnD1 ALA 252 HB3 0.26 0.10 -0.04 -0.04 1.41 1.69 1ldnD1 MET 253 H 0.12 0.30 -0.43 -0.55 8.47 7.91 1ldnD1 MET 253 HA 0.09 0.12 0.37 -0.75 4.52 4.35 1ldnD1 MET 253 HB2 0.06 0.04 -0.02 -0.04 2.15 2.19 1ldnD1 MET 253 HB3 0.05 0.03 -0.04 -0.04 2.03 2.02 1ldnD1 MET 253 HG2 0.10 0.13 0.06 -0.04 2.63 2.88 1ldnD1 MET 253 HG3 0.04 -0.02 -0.02 -0.04 2.56 2.52 1ldnD1 MET 253 HE3 0.02 0.01 -0.02 -0.04 2.10 2.06 1ldnD1 GLY 254 H 0.06 0.25 -0.31 -0.55 8.43 7.88 1ldnD1 GLY 254 HA2 0.04 0.09 0.39 -0.51 4.01 4.02 1ldnD1 GLY 254 HA3 0.02 -0.02 0.26 -0.51 4.01 3.77 1ldnD1 LEU 255 H 0.06 0.61 -0.08 -0.55 8.37 8.41 1ldnD1 LEU 255 HA -0.02 0.02 0.47 -0.75 4.35 4.06 1ldnD1 LEU 255 HB2 -0.00 0.10 0.02 -0.04 1.64 1.72 1ldnD1 LEU 255 HB3 -0.30 0.07 -0.09 -0.04 1.64 1.28 1ldnD1 LEU 255 HG -0.23 0.03 -0.10 -0.04 1.64 1.29 1ldnD1 LEU 255 HD13 -0.06 -0.01 -0.08 -0.04 0.93 0.73 1ldnD1 LEU 255 HD23 -0.29 -0.01 -0.16 -0.04 0.89 0.39 1ldnD1 ALA 256 H 0.18 0.49 -0.21 -0.55 8.40 8.32 1ldnD1 ALA 256 HA 0.22 0.01 0.29 -0.75 4.34 4.11 1ldnD1 ALA 256 HB3 0.08 0.05 0.00 -0.04 1.41 1.51 1ldnD1 ARG 257 H 0.07 0.18 -0.60 -0.55 8.46 7.56 1ldnD1 ARG 257 HA 0.04 0.14 0.47 -0.75 4.34 4.23 1ldnD1 ARG 257 HB2 0.04 0.05 0.08 -0.04 1.90 2.03 1ldnD1 ARG 257 HB3 0.04 0.01 0.15 -0.04 1.80 1.96 1ldnD1 ARG 257 HG2 0.04 -0.05 -0.05 -0.04 1.67 1.57 1ldnD1 ARG 257 HG3 0.03 -0.03 -0.41 -0.04 1.67 1.22 1ldnD1 ARG 257 HD2 0.04 0.02 0.06 -0.04 3.22 3.29 1ldnD1 ARG 257 HD3 0.04 0.01 -0.01 -0.04 3.22 3.22 1ldnD1 VAL 258 H 0.03 0.42 -0.15 -0.55 8.24 8.00 1ldnD1 VAL 258 HA 0.01 0.03 0.40 -0.75 4.13 3.82 1ldnD1 VAL 258 HB 0.01 0.07 0.12 -0.04 2.12 2.27 1ldnD1 VAL 258 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.76 1ldnD1 VAL 258 HG23 0.01 0.06 0.01 -0.04 0.95 0.99 1ldnD1 THR 259 H 0.05 0.65 -0.18 -0.55 8.28 8.25 1ldnD1 THR 259 HA 0.01 -0.03 0.22 -0.75 4.39 3.85 1ldnD1 THR 259 HB 0.09 0.10 -0.04 -0.04 4.32 4.43 1ldnD1 THR 259 HG23 0.04 -0.01 -0.09 -0.04 1.22 1.12 1ldnD1 ARG 260 H -0.02 0.34 -0.61 -0.55 8.46 7.61 1ldnD1 ARG 260 HA -0.41 0.11 0.56 -0.75 4.34 3.84 1ldnD1 ARG 260 HB2 -0.05 -0.01 -0.07 -0.04 1.90 1.73 1ldnD1 ARG 260 HB3 -0.22 0.04 -0.01 -0.04 1.80 1.57 1ldnD1 ARG 260 HG2 0.01 0.14 0.03 -0.04 1.67 1.80 1ldnD1 ARG 260 HG3 0.01 0.11 0.12 -0.04 1.67 1.87 1ldnD1 ARG 260 HD2 0.09 0.04 -0.06 -0.04 3.22 3.26 1ldnD1 ARG 260 HD3 0.06 -0.06 -0.03 -0.04 3.22 3.14 1ldnD1 ALA 261 H -0.02 0.34 -0.14 -0.55 8.40 8.04 1ldnD1 ALA 261 HA 0.02 0.03 0.28 -0.75 4.34 3.91 1ldnD1 ALA 261 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 1ldnD1 ILE 262 H -0.04 0.38 -0.43 -0.55 8.25 7.61 1ldnD1 ILE 262 HA -0.00 0.14 0.11 -0.75 4.18 3.67 1ldnD1 ILE 262 HB -0.03 0.09 0.07 -0.04 1.89 1.98 1ldnD1 ILE 262 HG12 0.01 0.03 -0.03 -0.04 1.49 1.46 1ldnD1 ILE 262 HG13 -0.00 0.14 -0.05 -0.04 1.21 1.26 1ldnD1 ILE 262 HG23 0.01 0.01 -0.15 -0.04 0.93 0.76 1ldnD1 ILE 262 HD13 0.02 -0.04 -0.15 -0.04 0.88 0.67 1ldnD1 LEU 263 H -0.12 0.51 0.06 -0.55 8.37 8.27 1ldnD1 LEU 263 HA -0.01 0.05 0.44 -0.75 4.35 4.07 1ldnD1 LEU 263 HB2 -0.24 0.07 0.06 -0.04 1.64 1.50 1ldnD1 LEU 263 HB3 -0.01 -0.00 0.13 -0.04 1.64 1.72 1ldnD1 LEU 263 HG -0.06 0.08 0.08 -0.04 1.64 1.70 1ldnD1 LEU 263 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.75 1ldnD1 LEU 263 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 1ldnD1 HIS 264 H -0.15 0.40 -0.69 -0.55 8.41 7.42 1ldnD1 HIS 264 HA 0.01 0.19 0.84 -0.75 4.63 4.92 1ldnD1 HIS 264 HB2 0.01 0.01 -0.10 -0.04 3.26 3.14 1ldnD1 HIS 264 HB3 0.01 -0.05 0.07 -0.04 3.20 3.19 1ldnD1 HIS 264 HD2 0.01 0.20 -0.47 -0.04 6.97 6.67 1ldnD1 HIS 264 HE1 0.00 0.02 -0.03 -0.04 7.75 7.70 1ldnD1 ASN 265 H 0.03 0.48 -0.33 -0.55 8.53 8.17 1ldnD1 ASN 265 HA 0.03 -0.30 0.41 -0.75 4.76 4.14 1ldnD1 ASN 265 HB2 0.03 0.04 0.11 -0.04 2.88 3.03 1ldnD1 ASN 265 HB3 0.05 0.11 -0.36 -0.04 2.79 2.55 1ldnD1 ASN 265 HD21 0.02 -0.05 0.06 -0.04 7.03 7.01 1ldnD1 ASN 265 HD22 0.03 0.12 0.08 -0.04 7.74 7.93 1ldnD1 GLU 266 H 0.04 0.78 0.10 -0.55 8.60 8.97 1ldnD1 GLU 266 HA 0.05 0.23 0.65 -0.75 4.29 4.46 1ldnD1 GLU 266 HB2 0.04 0.01 0.19 -0.04 2.09 2.29 1ldnD1 GLU 266 HB3 0.04 -0.12 -0.18 -0.04 1.99 1.69 1ldnD1 GLU 266 HG2 0.07 0.02 -0.03 -0.04 2.34 2.35 1ldnD1 GLU 266 HG3 0.12 0.10 -0.16 -0.04 2.34 2.36 1ldnD1 ASN 267 H 0.02 0.31 0.26 -0.55 8.53 8.57 1ldnD1 ASN 267 HA 0.02 0.01 0.15 -0.75 4.76 4.19 1ldnD1 ASN 267 HB2 0.02 0.17 0.19 -0.04 2.88 3.22 1ldnD1 ASN 267 HB3 0.01 -0.11 0.10 -0.04 2.79 2.75 1ldnD1 ASN 267 HD21 0.01 -0.02 -0.09 -0.04 7.03 6.89 1ldnD1 ASN 267 HD22 0.02 0.10 -0.14 -0.04 7.74 7.68 1ldnD1 ALA 268 H 0.02 0.20 0.02 -0.55 8.40 8.10 1ldnD1 ALA 268 HA 0.02 0.14 0.60 -0.75 4.34 4.35 1ldnD1 ALA 268 HB3 0.03 0.01 0.00 -0.04 1.41 1.41 1ldnD1 ILE 269 H 0.03 0.14 0.13 -0.55 8.25 8.00 1ldnD1 ILE 269 HA 0.02 0.18 0.58 -0.75 4.18 4.20 1ldnD1 ILE 269 HB 0.07 -0.00 0.05 -0.04 1.89 1.97 1ldnD1 ILE 269 HG12 0.02 0.02 -0.13 -0.04 1.49 1.36 1ldnD1 ILE 269 HG13 0.03 0.04 0.08 -0.04 1.21 1.32 1ldnD1 ILE 269 HG23 0.04 -0.03 -0.13 -0.04 0.93 0.77 1ldnD1 ILE 269 HD13 0.03 0.00 -0.06 -0.04 0.88 0.82 1ldnD1 LEU 270 H -0.02 0.46 0.39 -0.55 8.37 8.65 1ldnD1 LEU 270 HA 0.01 0.06 0.56 -0.75 4.35 4.23 1ldnD1 LEU 270 HB2 0.00 0.03 0.03 -0.04 1.64 1.66 1ldnD1 LEU 270 HB3 0.00 -0.06 -0.07 -0.04 1.64 1.47 1ldnD1 LEU 270 HG 0.02 0.12 -0.42 -0.04 1.64 1.32 1ldnD1 LEU 270 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.83 1ldnD1 LEU 270 HD23 0.03 0.01 -0.01 -0.04 0.89 0.87 1ldnD1 THR 271 H -0.05 0.19 0.03 -0.55 8.28 7.89 1ldnD1 THR 271 HA -0.20 0.13 0.41 -0.75 4.39 3.98 1ldnD1 THR 271 HB -0.17 -0.02 -0.06 -0.04 4.32 4.04 1ldnD1 THR 271 HG23 -0.57 0.00 -0.05 -0.04 1.22 0.56 1ldnD1 VAL 272 H -0.05 0.44 0.22 -0.55 8.24 8.30 1ldnD1 VAL 272 HA -0.02 0.25 0.97 -0.75 4.13 4.58 1ldnD1 VAL 272 HB 0.01 0.14 0.05 -0.04 2.12 2.28 1ldnD1 VAL 272 HG13 -0.00 -0.01 -0.28 -0.04 0.97 0.64 1ldnD1 VAL 272 HG23 0.02 0.02 -0.26 -0.04 0.95 0.69 1ldnD1 SER 273 H 0.03 0.64 -0.05 -0.55 8.46 8.53 1ldnD1 SER 273 HA 0.08 0.03 0.13 -0.75 4.49 3.97 1ldnD1 SER 273 HB2 0.05 0.02 0.02 -0.04 3.95 4.01 1ldnD1 SER 273 HB3 0.14 0.09 -0.01 -0.04 3.93 4.10 1ldnD1 ALA 274 H 0.06 0.49 0.34 -0.55 8.40 8.75 1ldnD1 ALA 274 HA 0.09 0.17 0.70 -0.75 4.34 4.55 1ldnD1 ALA 274 HB3 0.01 0.02 0.01 -0.04 1.41 1.42 1ldnD1 TYR 275 H -0.20 0.23 0.16 -0.55 8.29 7.93 1ldnD1 TYR 275 HA -0.68 0.14 0.91 -0.75 4.56 4.17 1ldnD1 TYR 275 HB2 -3.19 -0.03 -0.02 -0.04 3.06 -0.22 1ldnD1 TYR 275 HB3 -1.23 0.03 0.12 -0.04 2.98 1.85 1ldnD1 TYR 275 HD2 -0.76 -0.05 -0.25 -0.04 7.15 6.05 1ldnD1 TYR 275 HE2 -0.13 0.01 -0.11 -0.04 6.85 6.58 1ldnD1 LEU 276 H -0.60 0.85 0.37 -0.55 8.37 8.44 1ldnD1 LEU 276 HA -0.21 0.18 0.81 -0.75 4.35 4.37 1ldnD1 LEU 276 HB2 -0.14 -0.01 -0.09 -0.04 1.64 1.36 1ldnD1 LEU 276 HB3 -0.04 -0.17 0.02 -0.04 1.64 1.41 1ldnD1 LEU 276 HG -0.03 0.11 -0.30 -0.04 1.64 1.37 1ldnD1 LEU 276 HD13 0.20 -0.04 -0.17 -0.04 0.93 0.88 1ldnD1 LEU 276 HD23 0.15 0.01 -0.13 -0.04 0.89 0.88 1ldnD1 ASP 277 H -0.15 0.10 0.00 -0.55 8.40 7.80 1ldnD1 ASP 277 HA -0.17 -0.11 0.67 -0.75 4.63 4.27 1ldnD1 ASP 277 HB2 -0.22 0.08 -0.03 -0.04 2.71 2.49 1ldnD1 ASP 277 HB3 -0.07 0.06 0.15 -0.04 2.70 2.79 1ldnD1 GLY 278 H -0.06 0.82 0.37 -0.55 8.43 9.02 1ldnD1 GLY 278 HA2 -0.01 0.02 0.26 -0.51 4.01 3.76 1ldnD1 GLY 278 HA3 -0.02 0.23 0.67 -0.51 4.01 4.37 1ldnD1 LEU 279 H -0.03 -0.03 -0.20 -0.55 8.37 7.56 1ldnD1 LEU 279 HA -0.08 0.15 0.41 -0.75 4.35 4.07 1ldnD1 LEU 279 HB2 -0.00 -0.10 0.11 -0.04 1.64 1.61 1ldnD1 LEU 279 HB3 0.09 0.01 -0.05 -0.04 1.64 1.66 1ldnD1 LEU 279 HG -0.09 0.04 -0.09 -0.04 1.64 1.46 1ldnD1 LEU 279 HD13 -0.08 0.02 0.04 -0.04 0.93 0.88 1ldnD1 LEU 279 HD23 -0.00 0.01 0.02 -0.04 0.89 0.88 1ldnD1 TYR 280 H 0.21 -0.00 -0.19 -0.55 8.29 7.76 1ldnD1 TYR 280 HA -0.02 0.29 0.80 -0.75 4.56 4.88 1ldnD1 TYR 280 HB2 0.22 -0.08 -0.02 -0.04 3.06 3.14 1ldnD1 TYR 280 HB3 0.19 0.01 0.09 -0.04 2.98 3.23 1ldnD1 TYR 280 HD2 -0.22 -0.07 -0.09 -0.04 7.15 6.74 1ldnD1 TYR 280 HE2 -0.18 0.09 -0.05 -0.04 6.85 6.66 1ldnD1 GLY 281 H 0.03 0.53 -0.49 -0.55 8.43 7.96 1ldnD1 GLY 281 HA2 0.02 0.10 0.25 -0.51 4.01 3.87 1ldnD1 GLY 281 HA3 0.05 0.09 0.48 -0.51 4.01 4.13 1ldnD1 GLU 282 H 0.11 -0.10 -0.28 -0.55 8.60 7.78 1ldnD1 GLU 282 HA 0.04 0.30 0.77 -0.75 4.29 4.64 1ldnD1 GLU 282 HB2 0.08 -0.12 -0.21 -0.04 2.09 1.79 1ldnD1 GLU 282 HB3 -0.01 0.05 -0.04 -0.04 1.99 1.96 1ldnD1 GLU 282 HG2 0.30 0.10 -0.48 -0.04 2.34 2.21 1ldnD1 GLU 282 HG3 0.00 -0.05 -0.18 -0.04 2.34 2.07 1ldnD1 ARG 283 H -0.03 0.37 0.08 -0.55 8.46 8.31 1ldnD1 ARG 283 HA -0.14 -0.05 0.62 -0.75 4.34 4.01 1ldnD1 ARG 283 HB2 -0.03 0.11 -0.21 -0.04 1.90 1.73 1ldnD1 ARG 283 HB3 -0.06 -0.01 0.09 -0.04 1.80 1.78 1ldnD1 ARG 283 HG2 -0.02 -0.02 -0.30 -0.04 1.67 1.29 1ldnD1 ARG 283 HG3 -0.01 0.01 -0.30 -0.04 1.67 1.33 1ldnD1 ARG 283 HD2 0.00 0.04 -0.12 -0.04 3.22 3.11 1ldnD1 ARG 283 HD3 0.01 0.04 -0.10 -0.04 3.22 3.12 1ldnD1 ASP 284 H -0.33 0.27 0.34 -0.55 8.40 8.12 1ldnD1 ASP 284 HA -0.28 0.06 0.38 -0.75 4.63 4.04 1ldnD1 ASP 284 HB2 0.09 -0.04 -0.01 -0.04 2.71 2.70 1ldnD1 ASP 284 HB3 0.07 0.11 0.10 -0.04 2.70 2.93 1ldnD1 VAL 285 H -0.51 0.30 0.03 -0.55 8.24 7.51 1ldnD1 VAL 285 HA 0.01 0.13 0.63 -0.75 4.13 4.15 1ldnD1 VAL 285 HB -0.10 0.23 -0.25 -0.04 2.12 1.96 1ldnD1 VAL 285 HG13 -0.13 -0.04 -0.29 -0.04 0.97 0.47 1ldnD1 VAL 285 HG23 -0.09 0.02 -0.06 -0.04 0.95 0.78 1ldnD1 TYR 286 H 0.24 0.23 0.14 -0.55 8.29 8.35 1ldnD1 TYR 286 HA 0.07 0.28 0.76 -0.75 4.56 4.91 1ldnD1 TYR 286 HB2 0.22 0.04 0.12 -0.04 3.06 3.39 1ldnD1 TYR 286 HB3 0.10 -0.07 -0.17 -0.04 2.98 2.79 1ldnD1 TYR 286 HD2 0.40 -0.02 -0.32 -0.04 7.15 7.18 1ldnD1 TYR 286 HE2 -0.24 0.22 0.02 -0.04 6.85 6.80 1ldnD1 ILE 287 H 0.08 0.97 0.26 -0.55 8.25 9.01 1ldnD1 ILE 287 HA 0.03 -0.10 0.45 -0.75 4.18 3.81 1ldnD1 ILE 287 HB -0.04 0.01 -0.86 -0.04 1.89 0.96 1ldnD1 ILE 287 HG12 -0.06 -0.17 -0.23 -0.04 1.49 0.99 1ldnD1 ILE 287 HG13 -0.13 0.04 -0.10 -0.04 1.21 0.98 1ldnD1 ILE 287 HG23 0.08 0.04 -0.28 -0.04 0.93 0.72 1ldnD1 ILE 287 HD13 -0.46 0.01 -0.13 -0.04 0.88 0.25 1ldnD1 GLY 288 H 0.03 0.17 -0.08 -0.55 8.43 8.01 1ldnD1 GLY 288 HA2 -0.00 0.26 0.24 -0.51 4.01 4.00 1ldnD1 GLY 288 HA3 0.00 -0.03 0.22 -0.51 4.01 3.70 1ldnD1 VAL 289 H -0.06 0.74 0.42 -0.55 8.24 8.78 1ldnD1 VAL 289 HA -0.26 0.06 0.61 -0.75 4.13 3.79 1ldnD1 VAL 289 HB -0.18 -0.07 -0.43 -0.04 2.12 1.40 1ldnD1 VAL 289 HG13 -0.02 0.02 -0.04 -0.04 0.97 0.89 1ldnD1 VAL 289 HG23 -0.35 0.04 0.00 -0.04 0.95 0.60 1ldnD1 PRO 290 HA -0.23 0.09 0.41 -0.51 4.44 4.20 1ldnD1 PRO 290 HB2 -0.03 0.02 -0.07 -0.04 2.28 2.16 1ldnD1 PRO 290 HB3 -0.30 0.03 0.02 -0.04 2.02 1.73 1ldnD1 PRO 290 HG2 0.05 0.21 0.11 -0.04 2.03 2.36 1ldnD1 PRO 290 HG3 -0.00 0.01 0.03 -0.04 2.03 2.02 1ldnD1 PRO 290 HD2 -0.14 0.15 0.28 -0.04 3.68 3.93 1ldnD1 PRO 290 HD3 -0.32 0.08 0.16 -0.04 3.65 3.53 1ldnD1 ALA 291 H -0.05 0.46 0.44 -0.55 8.40 8.70 1ldnD1 ALA 291 HA 0.01 0.20 0.92 -0.75 4.34 4.72 1ldnD1 ALA 291 HB3 0.01 -0.00 -0.08 -0.04 1.41 1.30 1ldnD1 VAL 292 H 0.01 0.58 0.25 -0.55 8.24 8.53 1ldnD1 VAL 292 HA 0.01 0.15 0.59 -0.75 4.13 4.13 1ldnD1 VAL 292 HB 0.01 -0.08 0.15 -0.04 2.12 2.16 1ldnD1 VAL 292 HG13 0.01 0.01 -0.28 -0.04 0.97 0.67 1ldnD1 VAL 292 HG23 0.01 0.01 -0.12 -0.04 0.95 0.82 1ldnD1 ILE 293 H 0.02 0.57 0.18 -0.55 8.25 8.46 1ldnD1 ILE 293 HA 0.02 0.11 0.65 -0.75 4.18 4.20 1ldnD1 ILE 293 HB 0.02 -0.01 0.05 -0.04 1.89 1.90 1ldnD1 ILE 293 HG12 0.01 0.18 0.04 -0.04 1.49 1.68 1ldnD1 ILE 293 HG13 0.01 -0.05 -0.06 -0.04 1.21 1.08 1ldnD1 ILE 293 HG23 0.02 0.02 -0.16 -0.04 0.93 0.76 1ldnD1 ILE 293 HD13 0.02 -0.02 -0.28 -0.04 0.88 0.56 1ldnD1 ASN 294 H 0.02 0.36 0.11 -0.55 8.53 8.47 1ldnD1 ASN 294 HA 0.02 0.08 0.57 -0.75 4.76 4.67 1ldnD1 ASN 294 HB2 0.02 0.04 0.13 -0.04 2.88 3.03 1ldnD1 ASN 294 HB3 0.02 0.03 -0.27 -0.04 2.79 2.53 1ldnD1 ASN 294 HD21 0.01 0.06 -0.04 -0.04 7.03 7.02 1ldnD1 ASN 294 HD22 0.01 0.01 -0.08 -0.04 7.74 7.65 1ldnD1 ARG 295 H 0.02 0.18 0.20 -0.55 8.46 8.31 1ldnD1 ARG 295 HA 0.01 0.30 0.59 -0.75 4.34 4.48 1ldnD1 ARG 295 HB2 0.02 -0.02 0.22 -0.04 1.90 2.07 1ldnD1 ARG 295 HB3 0.01 -0.01 0.05 -0.04 1.80 1.81 1ldnD1 ARG 295 HG2 0.03 0.12 0.07 -0.04 1.67 1.84 1ldnD1 ARG 295 HG3 0.02 -0.01 0.03 -0.04 1.67 1.66 1ldnD1 ARG 295 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.14 1ldnD1 ARG 295 HD3 0.01 -0.03 0.27 -0.04 3.22 3.44 1ldnD1 ASN 296 H 0.01 -0.01 -0.25 -0.55 8.53 7.73 1ldnD1 ASN 296 HA 0.00 0.22 0.63 -0.75 4.76 4.86 1ldnD1 ASN 296 HB2 0.00 -0.03 -0.02 -0.04 2.88 2.80 1ldnD1 ASN 296 HB3 -0.00 0.04 0.08 -0.04 2.79 2.87 1ldnD1 ASN 296 HD21 -0.00 0.01 -0.08 -0.04 7.03 6.92 1ldnD1 ASN 296 HD22 -0.01 0.11 -0.08 -0.04 7.74 7.73 1ldnD1 GLY 297 H 0.02 0.24 -0.35 -0.55 8.43 7.80 1ldnD1 GLY 297 HA2 0.03 -0.07 0.25 -0.51 4.01 3.72 1ldnD1 GLY 297 HA3 0.03 0.38 0.64 -0.51 4.01 4.54 1ldnD1 ILE 298 H 0.03 0.31 0.14 -0.55 8.25 8.19 1ldnD1 ILE 298 HA 0.02 -0.02 0.34 -0.75 4.18 3.77 1ldnD1 ILE 298 HB 0.04 0.02 0.15 -0.04 1.89 2.06 1ldnD1 ILE 298 HG12 0.05 -0.04 -0.01 -0.04 1.49 1.45 1ldnD1 ILE 298 HG13 0.07 0.07 0.01 -0.04 1.21 1.32 1ldnD1 ILE 298 HG23 0.04 -0.02 -0.28 -0.04 0.93 0.63 1ldnD1 ILE 298 HD13 0.04 -0.02 -0.17 -0.04 0.88 0.69 1ldnD1 ARG 299 H 0.02 0.56 0.42 -0.55 8.46 8.90 1ldnD1 ARG 299 HA 0.01 0.07 0.37 -0.75 4.34 4.03 1ldnD1 ARG 299 HB2 0.01 -0.03 0.06 -0.04 1.90 1.90 1ldnD1 ARG 299 HB3 0.01 -0.06 0.09 -0.04 1.80 1.80 1ldnD1 ARG 299 HG2 0.01 -0.01 -0.05 -0.04 1.67 1.58 1ldnD1 ARG 299 HG3 0.01 0.00 0.03 -0.04 1.67 1.67 1ldnD1 ARG 299 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 1ldnD1 ARG 299 HD3 0.01 -0.00 -0.05 -0.04 3.22 3.14 1ldnD1 GLU 300 H 0.02 0.15 0.05 -0.55 8.60 8.28 1ldnD1 GLU 300 HA 0.03 0.14 0.31 -0.75 4.29 4.01 1ldnD1 GLU 300 HB2 0.01 0.04 -0.24 -0.04 2.09 1.85 1ldnD1 GLU 300 HB3 0.02 0.02 0.15 -0.04 1.99 2.13 1ldnD1 GLU 300 HG2 0.01 0.04 -0.09 -0.04 2.34 2.26 1ldnD1 GLU 300 HG3 0.01 0.00 -0.92 -0.04 2.34 1.39 1ldnD1 VAL 301 H 0.03 0.16 0.13 -0.55 8.24 8.02 1ldnD1 VAL 301 HA 0.03 0.10 0.76 -0.75 4.13 4.27 1ldnD1 VAL 301 HB 0.05 -0.05 0.07 -0.04 2.12 2.14 1ldnD1 VAL 301 HG13 0.13 0.02 -0.17 -0.04 0.97 0.91 1ldnD1 VAL 301 HG23 0.02 0.01 -0.06 -0.04 0.95 0.88 1ldnD1 ILE 302 H 0.04 1.14 0.37 -0.55 8.25 9.25 1ldnD1 ILE 302 HA 0.02 0.09 0.63 -0.75 4.18 4.16 1ldnD1 ILE 302 HB 0.04 -0.06 -0.06 -0.04 1.89 1.76 1ldnD1 ILE 302 HG12 0.02 0.07 -0.20 -0.04 1.49 1.33 1ldnD1 ILE 302 HG13 0.02 -0.03 -0.30 -0.04 1.21 0.86 1ldnD1 ILE 302 HG23 0.07 -0.02 -0.21 -0.04 0.93 0.73 1ldnD1 ILE 302 HD13 0.03 -0.00 -0.16 -0.04 0.88 0.71 1ldnD1 GLU 303 H -0.04 0.22 0.03 -0.55 8.60 8.26 1ldnD1 GLU 303 HA -0.31 0.12 0.86 -0.75 4.29 4.21 1ldnD1 GLU 303 HB2 -0.27 -0.01 0.01 -0.04 2.09 1.78 1ldnD1 GLU 303 HB3 -0.23 -0.01 0.20 -0.04 1.99 1.91 1ldnD1 GLU 303 HG2 -1.00 0.01 -0.04 -0.04 2.34 1.27 1ldnD1 GLU 303 HG3 -1.04 -0.04 -0.13 -0.04 2.34 1.09 1ldnD1 ILE 304 H 0.19 0.17 -0.01 -0.55 8.25 8.05 1ldnD1 ILE 304 HA 0.05 0.10 0.45 -0.75 4.18 4.02 1ldnD1 ILE 304 HB 0.12 0.04 0.02 -0.04 1.89 2.03 1ldnD1 ILE 304 HG12 0.19 0.02 0.00 -0.04 1.49 1.65 1ldnD1 ILE 304 HG13 0.13 -0.03 -0.33 -0.04 1.21 0.94 1ldnD1 ILE 304 HG23 0.21 0.03 -0.11 -0.04 0.93 1.02 1ldnD1 ILE 304 HD13 0.20 -0.00 -0.09 -0.04 0.88 0.95 1ldnD1 GLU 305 H 0.04 0.15 0.11 -0.55 8.60 8.34 1ldnD1 GLU 305 HA -0.01 0.12 0.53 -0.75 4.29 4.18 1ldnD1 GLU 305 HB2 0.02 0.01 0.14 -0.04 2.09 2.22 1ldnD1 GLU 305 HB3 0.03 -0.02 0.05 -0.04 1.99 2.00 1ldnD1 GLU 305 HG2 0.01 0.05 -0.02 -0.04 2.34 2.33 1ldnD1 GLU 305 HG3 -0.00 0.03 0.02 -0.04 2.34 2.35 1ldnD1 LEU 306 H 0.02 0.21 0.17 -0.55 8.37 8.22 1ldnD1 LEU 306 HA 0.03 0.06 0.72 -0.75 4.35 4.41 1ldnD1 LEU 306 HB2 0.05 0.07 0.04 -0.04 1.64 1.76 1ldnD1 LEU 306 HB3 0.04 -0.16 0.05 -0.04 1.64 1.53 1ldnD1 LEU 306 HG 0.07 0.20 -0.23 -0.04 1.64 1.65 1ldnD1 LEU 306 HD13 -0.09 -0.00 -0.13 -0.04 0.93 0.67 1ldnD1 LEU 306 HD23 0.01 0.01 -0.20 -0.04 0.89 0.68 1ldnD1 ASN 307 H 0.04 -0.00 0.19 -0.55 8.53 8.21 1ldnD1 ASN 307 HA 0.03 0.26 0.66 -0.75 4.76 4.95 1ldnD1 ASN 307 HB2 0.03 0.07 0.20 -0.04 2.88 3.14 1ldnD1 ASN 307 HB3 0.04 0.13 0.11 -0.04 2.79 3.02 1ldnD1 ASN 307 HD21 0.07 0.03 0.05 -0.04 7.03 7.14 1ldnD1 ASN 307 HD22 0.05 0.13 0.07 -0.04 7.74 7.95 1ldnD1 ASP 308 H 0.03 0.24 0.18 -0.55 8.40 8.31 1ldnD1 ASP 308 HA 0.04 0.15 0.38 -0.75 4.63 4.44 1ldnD1 ASP 308 HB2 0.03 -0.00 0.06 -0.04 2.71 2.75 1ldnD1 ASP 308 HB3 0.03 0.07 0.05 -0.04 2.70 2.81 1ldnD1 ASP 309 H 0.04 0.06 -0.16 -0.55 8.40 7.78 1ldnD1 ASP 309 HA 0.04 0.16 0.38 -0.75 4.63 4.45 1ldnD1 ASP 309 HB2 0.03 0.07 0.09 -0.04 2.71 2.86 1ldnD1 ASP 309 HB3 0.05 -0.09 0.07 -0.04 2.70 2.69 1ldnD1 GLU 310 H 0.05 0.02 -0.29 -0.55 8.60 7.83 1ldnD1 GLU 310 HA 0.06 0.10 0.47 -0.75 4.29 4.16 1ldnD1 GLU 310 HB2 0.04 -0.05 0.19 -0.04 2.09 2.23 1ldnD1 GLU 310 HB3 0.03 0.07 0.02 -0.04 1.99 2.08 1ldnD1 GLU 310 HG2 0.01 0.17 0.06 -0.04 2.34 2.54 1ldnD1 GLU 310 HG3 0.05 -0.07 0.05 -0.04 2.34 2.33 1ldnD1 LYS 311 H 0.07 0.85 -0.05 -0.55 8.42 8.75 1ldnD1 LYS 311 HA 0.14 0.02 0.25 -0.75 4.32 3.98 1ldnD1 LYS 311 HB2 0.07 0.14 0.14 -0.04 1.87 2.18 1ldnD1 LYS 311 HB3 0.09 0.03 0.01 -0.04 1.79 1.87 1ldnD1 LYS 311 HG2 0.05 0.22 -0.36 -0.04 1.46 1.33 1ldnD1 LYS 311 HG3 0.04 -0.07 -0.13 -0.04 1.46 1.27 1ldnD1 LYS 311 HD2 0.06 0.03 -0.02 -0.04 1.69 1.72 1ldnD1 LYS 311 HD3 0.05 -0.07 -0.04 -0.04 1.68 1.57 1ldnD1 LYS 311 HE2 0.02 -0.04 -0.06 -0.04 2.99 2.88 1ldnD1 LYS 311 HE3 0.01 0.03 -0.02 -0.04 2.99 2.96 1ldnD1 ASN 312 H 0.10 0.42 -0.53 -0.55 8.53 7.97 1ldnD1 ASN 312 HA 0.17 0.02 0.49 -0.75 4.76 4.69 1ldnD1 ASN 312 HB2 0.07 0.18 0.17 -0.04 2.88 3.26 1ldnD1 ASN 312 HB3 0.07 -0.04 0.01 -0.04 2.79 2.79 1ldnD1 ASN 312 HD21 0.04 -0.01 -0.01 -0.04 7.03 7.02 1ldnD1 ASN 312 HD22 0.05 -0.01 0.00 -0.04 7.74 7.75 1ldnD1 ARG 313 H 0.11 0.39 0.07 -0.55 8.46 8.47 1ldnD1 ARG 313 HA 0.13 0.07 0.67 -0.75 4.34 4.46 1ldnD1 ARG 313 HB2 0.08 0.05 -0.03 -0.04 1.90 1.96 1ldnD1 ARG 313 HB3 0.08 0.01 0.10 -0.04 1.80 1.95 1ldnD1 ARG 313 HG2 0.06 0.11 0.21 -0.04 1.67 2.02 1ldnD1 ARG 313 HG3 0.08 0.01 0.36 -0.04 1.67 2.08 1ldnD1 ARG 313 HD2 0.04 -0.09 -0.12 -0.04 3.22 3.00 1ldnD1 ARG 313 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.13 1ldnD1 PHE 314 H 0.21 0.71 -0.07 -0.55 8.34 8.64 1ldnD1 PHE 314 HA -0.04 0.02 0.34 -0.75 4.62 4.18 1ldnD1 PHE 314 HB2 -0.02 -0.02 -0.00 -0.04 3.15 3.07 1ldnD1 PHE 314 HB3 0.05 0.14 0.06 -0.04 3.06 3.27 1ldnD1 PHE 314 HD2 -0.02 0.07 -0.10 -0.04 7.28 7.19 1ldnD1 PHE 314 HE2 -0.09 -0.03 -0.09 -0.04 7.38 7.13 1ldnD1 PHE 314 HZ -0.27 -0.01 -0.16 -0.04 7.32 6.84 1ldnD1 HIS 315 H 0.28 0.54 -0.13 -0.55 8.41 8.54 1ldnD1 HIS 315 HA -0.11 -0.02 0.34 -0.75 4.63 4.09 1ldnD1 HIS 315 HB2 0.10 0.04 0.11 -0.04 3.26 3.48 1ldnD1 HIS 315 HB3 0.08 0.11 0.21 -0.04 3.20 3.56 1ldnD1 HIS 315 HD2 0.04 0.04 -0.07 -0.04 6.97 6.93 1ldnD1 HIS 315 HE1 -0.03 -0.01 -0.03 -0.04 7.75 7.65 1ldnD1 HIS 316 H 0.02 0.62 -0.17 -0.55 8.41 8.35 1ldnD1 HIS 316 HA -0.35 -0.02 0.36 -0.75 4.63 3.87 1ldnD1 HIS 316 HB2 -0.05 0.02 0.16 -0.04 3.26 3.35 1ldnD1 HIS 316 HB3 -0.07 0.05 0.26 -0.04 3.20 3.40 1ldnD1 HIS 316 HD2 -0.09 -0.01 0.08 -0.04 6.97 6.91 1ldnD1 HIS 316 HE1 -0.03 -0.02 -0.02 -0.04 7.75 7.63 1ldnD1 SER 317 H -0.25 0.63 -0.33 -0.55 8.46 7.97 1ldnD1 SER 317 HA -0.44 -0.07 0.50 -0.75 4.49 3.73 1ldnD1 SER 317 HB2 -0.17 0.33 0.19 -0.04 3.95 4.27 1ldnD1 SER 317 HB3 -0.36 0.19 0.27 -0.04 3.93 3.99 1ldnD1 ALA 318 H -0.56 0.85 0.07 -0.55 8.40 8.21 1ldnD1 ALA 318 HA -0.34 -0.09 0.38 -0.75 4.34 3.52 1ldnD1 ALA 318 HB3 -0.40 0.02 0.03 -0.04 1.41 1.02 1ldnD1 ALA 319 H -0.44 0.65 -0.21 -0.55 8.40 7.84 1ldnD1 ALA 319 HA -0.13 0.01 0.40 -0.75 4.34 3.87 1ldnD1 ALA 319 HB3 -0.20 0.05 0.08 -0.04 1.41 1.30 1ldnD1 THR 320 H -0.33 0.43 -0.17 -0.55 8.28 7.66 1ldnD1 THR 320 HA -0.15 0.03 0.37 -0.75 4.39 3.89 1ldnD1 THR 320 HB -0.34 0.15 0.27 -0.04 4.32 4.35 1ldnD1 THR 320 HG23 -0.15 -0.05 -0.09 -0.04 1.22 0.88 1ldnD1 LEU 321 H -0.20 0.50 -0.12 -0.55 8.37 8.01 1ldnD1 LEU 321 HA -0.13 -0.06 0.52 -0.75 4.35 3.93 1ldnD1 LEU 321 HB2 -0.16 0.20 0.19 -0.04 1.64 1.83 1ldnD1 LEU 321 HB3 -0.12 -0.01 0.05 -0.04 1.64 1.52 1ldnD1 LEU 321 HG -0.17 0.16 0.07 -0.04 1.64 1.66 1ldnD1 LEU 321 HD13 -0.10 -0.02 0.02 -0.04 0.93 0.78 1ldnD1 LEU 321 HD23 -0.10 -0.05 0.00 -0.04 0.89 0.70 1ldnD1 LYS 322 H -0.15 0.52 -0.02 -0.55 8.42 8.21 1ldnD1 LYS 322 HA -0.12 0.03 0.39 -0.75 4.32 3.87 1ldnD1 LYS 322 HB2 -0.10 0.54 0.30 -0.04 1.87 2.56 1ldnD1 LYS 322 HB3 -0.06 -0.04 0.05 -0.04 1.79 1.69 1ldnD1 LYS 322 HG2 -0.13 0.55 0.16 -0.04 1.46 2.00 1ldnD1 LYS 322 HG3 -0.07 -0.11 -0.08 -0.04 1.46 1.16 1ldnD1 LYS 322 HD2 -0.06 -0.01 0.07 -0.04 1.69 1.64 1ldnD1 LYS 322 HD3 -0.10 -0.07 0.05 -0.04 1.68 1.51 1ldnD1 LYS 322 HE2 -0.06 0.38 -0.06 -0.04 2.99 3.20 1ldnD1 LYS 322 HE3 -0.07 -0.17 -0.07 -0.04 2.99 2.65 1ldnD1 SER 323 H -0.09 0.46 -0.19 -0.55 8.46 8.09 1ldnD1 SER 323 HA -0.05 0.01 0.49 -0.75 4.49 4.18 1ldnD1 SER 323 HB2 -0.07 0.03 0.05 -0.04 3.95 3.93 1ldnD1 SER 323 HB3 -0.04 -0.03 0.07 -0.04 3.93 3.89 1ldnD1 VAL 324 H -0.10 0.32 -0.08 -0.55 8.24 7.83 1ldnD1 VAL 324 HA -0.09 0.00 0.37 -0.75 4.13 3.65 1ldnD1 VAL 324 HB -0.13 0.09 0.27 -0.04 2.12 2.32 1ldnD1 VAL 324 HG13 -0.14 -0.03 -0.09 -0.04 0.97 0.67 1ldnD1 VAL 324 HG23 -0.09 0.01 0.12 -0.04 0.95 0.94 1ldnD1 LEU 325 H -0.16 0.60 -0.11 -0.55 8.37 8.16 1ldnD1 LEU 325 HA -0.34 -0.04 0.35 -0.75 4.35 3.56 1ldnD1 LEU 325 HB2 -0.17 0.27 0.17 -0.04 1.64 1.87 1ldnD1 LEU 325 HB3 -0.16 0.01 -0.03 -0.04 1.64 1.42 1ldnD1 LEU 325 HG -0.26 -0.05 -0.05 -0.04 1.64 1.25 1ldnD1 LEU 325 HD13 -0.64 -0.01 0.05 -0.04 0.93 0.30 1ldnD1 LEU 325 HD23 -0.33 -0.03 0.03 -0.04 0.89 0.52 1ldnD1 ALA 326 H -0.08 0.58 -0.05 -0.55 8.40 8.31 1ldnD1 ALA 326 HA 0.01 -0.03 0.36 -0.75 4.34 3.93 1ldnD1 ALA 326 HB3 -0.02 0.04 0.16 -0.04 1.41 1.55 1ldnD1 ARG 327 H -0.05 0.51 -0.12 -0.55 8.46 8.25 1ldnD1 ARG 327 HA -0.01 0.11 0.73 -0.75 4.34 4.42 1ldnD1 ARG 327 HB2 -0.03 -0.06 0.13 -0.04 1.90 1.90 1ldnD1 ARG 327 HB3 -0.03 -0.06 0.08 -0.04 1.80 1.75 1ldnD1 ARG 327 HG2 -0.06 0.14 0.03 -0.04 1.67 1.73 1ldnD1 ARG 327 HG3 -0.08 0.30 -0.27 -0.04 1.67 1.59 1ldnD1 ARG 327 HD2 -0.03 -0.04 -0.02 -0.04 3.22 3.08 1ldnD1 ARG 327 HD3 -0.05 -0.10 -0.05 -0.04 3.22 2.98 1ldnD1 ALA 328 H -0.12 0.52 -0.36 -0.55 8.40 7.90 1ldnD1 ALA 328 HA -0.09 0.16 0.89 -0.75 4.34 4.55 1ldnD1 ALA 328 HB3 -0.23 -0.08 0.07 -0.04 1.41 1.13 1ldnD1 PHE 329 H 0.06 0.28 -0.10 -0.55 8.34 8.03 1ldnD1 PHE 329 HA 0.05 -0.05 0.97 -0.75 4.62 4.83 1ldnD1 PHE 329 HB2 0.04 0.12 0.09 -0.04 3.15 3.36 1ldnD1 PHE 329 HB3 0.07 0.00 0.02 -0.04 3.06 3.11 1ldnD1 PHE 329 HD2 0.10 0.02 -0.00 -0.04 7.28 7.36 1ldnD1 PHE 329 HE2 0.11 -0.04 -0.05 -0.04 7.38 7.37 1ldnD1 PHE 329 HZ -0.12 -0.15 -0.05 -0.04 7.32 6.97 1ldnD1 THR 330 H 0.55 0.25 0.23 -0.55 8.28 8.76 1ldnD1 THR 330 HA 0.44 -0.01 0.16 -0.75 4.39 4.23 1ldnD1 THR 330 HB 0.33 0.03 -0.11 -0.04 4.32 4.54 1ldnD1 THR 330 HG23 0.10 0.04 0.09 -0.04 1.22 1.40