============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. PHE 4 1.000 20.184 28.799 29.380 -99.200 -91.000 PHE 5 1.000 27.614 36.235 33.411 -99.200 -91.000 PHE 19 1.000 36.288 29.105 39.256 -99.200 -91.000 PHE 23 1.000 36.086 24.067 38.692 -99.200 -91.000 HIS 32 0.900 15.390 39.968 28.859 -99.200 -91.000 TYR 34 0.840 20.304 42.530 34.599 -99.200 -91.000 PHE 48 1.000 14.269 46.554 40.776 -99.200 -91.000 TRP 52 1.040 12.467 43.969 35.139 -99.200 -91.000 TRP6 52 1.020 13.268 43.568 32.964 -99.200 -91.000 PHE 61 1.000 17.256 34.131 36.204 -99.200 -91.000 PHE 69 1.000 32.177 49.174 46.020 -99.200 -91.000 PHE 76 1.000 33.797 58.388 41.730 -99.200 -91.000 TYR 80 0.840 25.768 54.326 41.272 -99.200 -91.000 TYR 83 0.840 27.765 57.724 34.069 -99.200 -91.000 TYR 85 0.840 36.685 51.700 31.431 -99.200 -91.000 TYR 106 0.840 35.606 47.407 48.918 -99.200 -91.000 PHE 107 1.000 38.220 45.983 40.477 -99.200 -91.000 PHE 113 1.000 22.436 29.014 39.892 -99.200 -91.000 TYR 114 0.840 14.522 32.099 40.031 -99.200 -91.000 TYR 120 0.840 19.610 29.178 46.173 -99.200 -91.000 PHE 122 1.000 26.345 31.399 45.560 -99.200 -91.000 TRP 127 1.040 40.050 43.433 51.136 -99.200 -91.000 TRP6 127 1.020 38.753 45.210 51.954 -99.200 -91.000 HIS 138 0.900 47.175 39.972 29.258 -99.200 -91.000 PHE 140 1.000 35.814 43.632 32.840 -99.200 -91.000 TYR 142 0.840 37.293 51.789 37.059 -99.200 -91.000 PHE 146 1.000 42.431 46.203 42.881 -99.200 -91.000 PHE 155 1.000 42.292 42.253 39.731 -99.200 -91.000 HIS 168 0.900 36.490 41.916 40.947 -99.200 -91.000 PHE 176 1.000 27.137 29.909 40.818 -99.200 -91.000 PHE 177 1.000 33.219 23.788 41.379 -99.200 -91.000 TRP 179 1.040 24.239 27.147 47.099 -99.200 -91.000 TRP6 179 1.020 23.164 26.554 45.074 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dvpA1 MET 1 HA 0.05 -0.11 0.25 -0.75 4.52 3.96 2dvpA1 MET 1 HB2 0.05 -0.05 0.04 -0.04 2.15 2.16 2dvpA1 MET 1 HB3 0.06 -0.02 -0.05 -0.04 2.03 1.98 2dvpA1 MET 1 HG2 0.13 0.10 -0.02 -0.04 2.63 2.79 2dvpA1 MET 1 HG3 0.10 -0.06 0.03 -0.04 2.56 2.59 2dvpA1 MET 1 HE3 0.07 -0.00 -0.27 -0.04 2.10 1.86 2dvpA1 LYS 2 H 0.08 0.07 0.14 -0.55 8.42 8.15 2dvpA1 LYS 2 HA -0.01 0.33 0.86 -0.75 4.32 4.74 2dvpA1 LYS 2 HB2 0.07 -0.02 0.09 -0.04 1.87 1.96 2dvpA1 LYS 2 HB3 -0.18 0.01 -0.00 -0.04 1.79 1.58 2dvpA1 LYS 2 HG2 -0.01 0.03 -0.05 -0.04 1.46 1.38 2dvpA1 LYS 2 HG3 0.04 -0.03 0.04 -0.04 1.46 1.47 2dvpA1 LYS 2 HD2 0.06 -0.00 -0.01 -0.04 1.69 1.70 2dvpA1 LYS 2 HD3 -0.07 -0.00 -0.05 -0.04 1.68 1.52 2dvpA1 LYS 2 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 2dvpA1 LYS 2 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 2dvpA1 ILE 3 H -0.02 0.63 0.33 -0.55 8.25 8.64 2dvpA1 ILE 3 HA 0.30 0.27 0.79 -0.75 4.18 4.79 2dvpA1 ILE 3 HB 0.18 -0.08 -0.06 -0.04 1.89 1.89 2dvpA1 ILE 3 HG12 0.40 0.09 -0.22 -0.04 1.49 1.72 2dvpA1 ILE 3 HG13 0.15 0.04 -0.59 -0.04 1.21 0.76 2dvpA1 ILE 3 HG23 0.49 -0.01 -0.31 -0.04 0.93 1.05 2dvpA1 ILE 3 HD13 0.12 -0.02 -0.20 -0.04 0.88 0.73 2dvpA1 PHE 4 H 0.57 0.63 0.22 -0.55 8.34 9.20 2dvpA1 PHE 4 HA 0.19 0.19 0.92 -0.75 4.62 5.17 2dvpA1 PHE 4 HB2 0.21 0.17 0.26 -0.04 3.15 3.75 2dvpA1 PHE 4 HB3 0.14 -0.08 0.06 -0.04 3.06 3.14 2dvpA1 PHE 4 HD2 0.13 0.13 -0.10 -0.04 7.28 7.39 2dvpA1 PHE 4 HE2 0.08 0.01 -0.10 -0.04 7.38 7.33 2dvpA1 PHE 4 HZ 0.07 -0.03 -0.07 -0.04 7.32 7.24 2dvpA1 PHE 5 H 0.33 0.58 0.22 -0.55 8.34 8.91 2dvpA1 PHE 5 HA 0.21 0.31 0.76 -0.75 4.62 5.15 2dvpA1 PHE 5 HB2 0.14 -0.01 -0.14 -0.04 3.15 3.10 2dvpA1 PHE 5 HB3 0.10 -0.04 -0.02 -0.04 3.06 3.05 2dvpA1 PHE 5 HD2 0.10 0.19 -0.15 -0.04 7.28 7.38 2dvpA1 PHE 5 HE2 0.06 -0.06 -0.27 -0.04 7.38 7.07 2dvpA1 PHE 5 HZ 0.04 -0.10 -0.17 -0.04 7.32 7.04 2dvpA1 ILE 6 H 0.40 0.43 0.28 -0.55 8.25 8.81 2dvpA1 ILE 6 HA 0.13 0.27 0.71 -0.75 4.18 4.54 2dvpA1 ILE 6 HB 0.27 -0.07 0.18 -0.04 1.89 2.22 2dvpA1 ILE 6 HG12 0.07 0.00 0.00 -0.04 1.49 1.53 2dvpA1 ILE 6 HG13 0.27 0.11 0.17 -0.04 1.21 1.72 2dvpA1 ILE 6 HG23 0.22 -0.00 -0.00 -0.04 0.93 1.10 2dvpA1 ILE 6 HD13 -0.17 -0.01 -0.04 -0.04 0.88 0.63 2dvpA1 THR 7 H -0.08 0.67 0.37 -0.55 8.28 8.69 2dvpA1 THR 7 HA -0.04 0.05 0.49 -0.75 4.39 4.13 2dvpA1 THR 7 HB -0.57 0.14 -0.11 -0.04 4.32 3.73 2dvpA1 THR 7 HG23 -0.92 0.05 -0.23 -0.04 1.22 0.07 2dvpA1 SER 8 H -0.11 0.13 0.13 -0.55 8.46 8.06 2dvpA1 SER 8 HA -0.10 0.29 0.83 -0.75 4.49 4.76 2dvpA1 SER 8 HB2 -0.07 0.03 0.19 -0.04 3.95 4.06 2dvpA1 SER 8 HB3 -0.06 0.05 0.01 -0.04 3.93 3.88 2dvpA1 ASN 9 H -0.19 0.08 -0.03 -0.55 8.53 7.84 2dvpA1 ASN 9 HA -0.20 0.29 0.92 -0.75 4.76 5.02 2dvpA1 ASN 9 HB2 -0.17 0.08 0.09 -0.04 2.88 2.83 2dvpA1 ASN 9 HB3 -0.22 -0.04 0.17 -0.04 2.79 2.66 2dvpA1 ASN 9 HD21 -0.75 -0.01 -0.02 -0.04 7.03 6.21 2dvpA1 ASN 9 HD22 -0.20 0.07 0.01 -0.04 7.74 7.58 2dvpA1 PRO 10 HA -0.11 0.12 0.36 -0.51 4.44 4.30 2dvpA1 PRO 10 HB2 -0.07 0.05 -0.02 -0.04 2.28 2.19 2dvpA1 PRO 10 HB3 -0.08 0.12 0.06 -0.04 2.02 2.08 2dvpA1 PRO 10 HG2 -0.12 -0.03 0.06 -0.04 2.03 1.90 2dvpA1 PRO 10 HG3 -0.08 0.14 0.08 -0.04 2.03 2.12 2dvpA1 PRO 10 HD2 -0.20 0.02 0.29 -0.04 3.68 3.75 2dvpA1 PRO 10 HD3 -0.12 0.48 0.23 -0.04 3.65 4.19 2dvpA1 GLY 11 H -0.35 0.14 -0.16 -0.55 8.43 7.51 2dvpA1 GLY 11 HA2 -0.04 0.14 0.51 -0.51 4.01 4.11 2dvpA1 GLY 11 HA3 -0.31 0.04 0.19 -0.51 4.01 3.42 2dvpA1 LYS 12 H -0.40 0.08 -0.24 -0.55 8.42 7.31 2dvpA1 LYS 12 HA 0.08 0.03 0.49 -0.75 4.32 4.16 2dvpA1 LYS 12 HB2 -0.07 0.16 0.08 -0.04 1.87 1.99 2dvpA1 LYS 12 HB3 0.27 0.06 -0.08 -0.04 1.79 2.00 2dvpA1 LYS 12 HG2 0.15 -0.02 -0.06 -0.04 1.46 1.49 2dvpA1 LYS 12 HG3 -0.27 -0.09 -0.03 -0.04 1.46 1.03 2dvpA1 LYS 12 HD2 0.02 0.01 0.01 -0.04 1.69 1.68 2dvpA1 LYS 12 HD3 0.20 0.05 -0.08 -0.04 1.68 1.81 2dvpA1 LYS 12 HE2 0.25 -0.05 -0.10 -0.04 2.99 3.06 2dvpA1 LYS 12 HE3 0.13 -0.03 -0.04 -0.04 2.99 3.01 2dvpA1 VAL 13 H -0.07 0.44 -0.19 -0.55 8.24 7.86 2dvpA1 VAL 13 HA 0.17 0.05 0.21 -0.75 4.13 3.81 2dvpA1 VAL 13 HB -0.05 0.11 0.15 -0.04 2.12 2.29 2dvpA1 VAL 13 HG13 0.01 0.01 -0.19 -0.04 0.97 0.76 2dvpA1 VAL 13 HG23 -0.15 0.06 -0.10 -0.04 0.95 0.72 2dvpA1 ARG 14 H 0.01 0.36 -0.33 -0.55 8.46 7.95 2dvpA1 ARG 14 HA 0.02 0.06 0.25 -0.75 4.34 3.91 2dvpA1 ARG 14 HB2 0.02 0.03 0.13 -0.04 1.90 2.04 2dvpA1 ARG 14 HB3 0.01 -0.05 0.01 -0.04 1.80 1.73 2dvpA1 ARG 14 HG2 0.00 -0.01 0.04 -0.04 1.67 1.65 2dvpA1 ARG 14 HG3 -0.01 0.27 0.14 -0.04 1.67 2.03 2dvpA1 ARG 14 HD2 0.01 -0.04 0.02 -0.04 3.22 3.17 2dvpA1 ARG 14 HD3 0.01 -0.05 0.02 -0.04 3.22 3.16 2dvpA1 GLU 15 H 0.04 0.39 -0.14 -0.55 8.60 8.34 2dvpA1 GLU 15 HA 0.01 -0.02 0.39 -0.75 4.29 3.92 2dvpA1 GLU 15 HB2 0.02 0.09 0.12 -0.04 2.09 2.29 2dvpA1 GLU 15 HB3 -0.05 -0.06 -0.04 -0.04 1.99 1.80 2dvpA1 GLU 15 HG2 -0.03 -0.05 0.04 -0.04 2.34 2.26 2dvpA1 GLU 15 HG3 0.04 0.15 0.10 -0.04 2.34 2.59 2dvpA1 VAL 16 H 0.09 0.58 -0.23 -0.55 8.24 8.13 2dvpA1 VAL 16 HA 0.01 -0.01 0.24 -0.75 4.13 3.62 2dvpA1 VAL 16 HB 0.18 0.13 0.00 -0.04 2.12 2.39 2dvpA1 VAL 16 HG13 -0.12 -0.00 -0.25 -0.04 0.97 0.56 2dvpA1 VAL 16 HG23 -0.11 -0.00 -0.10 -0.04 0.95 0.69 2dvpA1 ALA 17 H 0.08 0.65 -0.02 -0.55 8.40 8.56 2dvpA1 ALA 17 HA 0.02 0.04 0.41 -0.75 4.34 4.06 2dvpA1 ALA 17 HB3 0.03 -0.00 0.10 -0.04 1.41 1.50 2dvpA1 ASN 18 H 0.01 0.55 -0.06 -0.55 8.53 8.48 2dvpA1 ASN 18 HA -0.08 0.03 0.38 -0.75 4.76 4.34 2dvpA1 ASN 18 HB2 -0.00 0.11 0.14 -0.04 2.88 3.09 2dvpA1 ASN 18 HB3 -0.05 -0.07 -0.01 -0.04 2.79 2.62 2dvpA1 ASN 18 HD21 -0.01 -0.03 0.00 -0.04 7.03 6.95 2dvpA1 ASN 18 HD22 -0.01 -0.11 -0.03 -0.04 7.74 7.55 2dvpA1 PHE 19 H 0.08 0.50 -0.13 -0.55 8.34 8.24 2dvpA1 PHE 19 HA -0.24 -0.00 0.37 -0.75 4.62 3.99 2dvpA1 PHE 19 HB2 -0.09 -0.07 0.07 -0.04 3.15 3.03 2dvpA1 PHE 19 HB3 -0.09 0.07 0.10 -0.04 3.06 3.09 2dvpA1 PHE 19 HD2 -0.05 -0.00 -0.19 -0.04 7.28 7.00 2dvpA1 PHE 19 HE2 0.10 0.04 -0.16 -0.04 7.38 7.32 2dvpA1 PHE 19 HZ 0.19 -0.01 -0.13 -0.04 7.32 7.34 2dvpA1 LEU 20 H 0.06 0.50 -0.08 -0.55 8.37 8.31 2dvpA1 LEU 20 HA -0.36 0.04 0.46 -0.75 4.35 3.73 2dvpA1 LEU 20 HB2 -0.02 0.15 0.03 -0.04 1.64 1.77 2dvpA1 LEU 20 HB3 -0.08 -0.00 -0.04 -0.04 1.64 1.47 2dvpA1 LEU 20 HG 0.23 -0.06 -0.03 -0.04 1.64 1.73 2dvpA1 LEU 20 HD13 0.04 -0.01 -0.14 -0.04 0.93 0.78 2dvpA1 LEU 20 HD23 -0.09 -0.00 -0.07 -0.04 0.89 0.69 2dvpA1 GLY 21 H -0.21 0.39 -0.36 -0.55 8.43 7.70 2dvpA1 GLY 21 HA2 -0.16 0.19 0.57 -0.51 4.01 4.10 2dvpA1 GLY 21 HA3 -0.19 0.01 0.38 -0.51 4.01 3.70 2dvpA1 THR 22 H -0.58 0.44 -0.08 -0.55 8.28 7.51 2dvpA1 THR 22 HA -0.26 0.02 0.17 -0.75 4.39 3.57 2dvpA1 THR 22 HB -0.32 -0.03 0.13 -0.04 4.32 4.07 2dvpA1 THR 22 HG23 -0.20 -0.01 0.05 -0.04 1.22 1.01 2dvpA1 PHE 23 H -0.82 0.22 -0.76 -0.55 8.34 6.43 2dvpA1 PHE 23 HA -0.14 0.15 0.85 -0.75 4.62 4.73 2dvpA1 PHE 23 HB2 -0.48 0.06 0.05 -0.04 3.15 2.73 2dvpA1 PHE 23 HB3 -0.10 -0.05 0.15 -0.04 3.06 3.01 2dvpA1 PHE 23 HD2 -0.86 0.04 -0.09 -0.04 7.28 6.33 2dvpA1 PHE 23 HE2 -0.96 -0.06 -0.11 -0.04 7.38 6.20 2dvpA1 PHE 23 HZ -0.82 -0.07 -0.06 -0.04 7.32 6.34 2dvpA1 GLY 24 H -0.14 0.80 0.08 -0.55 8.43 8.62 2dvpA1 GLY 24 HA2 -0.05 -0.05 0.30 -0.51 4.01 3.70 2dvpA1 GLY 24 HA3 -0.01 -0.01 0.41 -0.51 4.01 3.89 2dvpA1 ILE 25 H -0.10 0.41 0.05 -0.55 8.25 8.06 2dvpA1 ILE 25 HA -0.01 0.40 0.91 -0.75 4.18 4.73 2dvpA1 ILE 25 HB -0.09 0.15 0.02 -0.04 1.89 1.93 2dvpA1 ILE 25 HG12 0.01 0.01 -0.07 -0.04 1.49 1.39 2dvpA1 ILE 25 HG13 0.01 0.09 -0.31 -0.04 1.21 0.97 2dvpA1 ILE 25 HG23 -0.02 -0.02 -0.31 -0.04 0.93 0.54 2dvpA1 ILE 25 HD13 -0.01 -0.05 -0.08 -0.04 0.88 0.70 2dvpA1 GLU 26 H -0.02 0.49 0.08 -0.55 8.60 8.61 2dvpA1 GLU 26 HA -0.04 0.05 0.73 -0.75 4.29 4.28 2dvpA1 GLU 26 HB2 -0.03 0.00 0.06 -0.04 2.09 2.08 2dvpA1 GLU 26 HB3 -0.04 -0.04 -0.07 -0.04 1.99 1.79 2dvpA1 GLU 26 HG2 -0.03 -0.01 -0.08 -0.04 2.34 2.18 2dvpA1 GLU 26 HG3 -0.02 0.10 -0.14 -0.04 2.34 2.24 2dvpA1 ILE 27 H -0.01 0.18 0.13 -0.55 8.25 8.00 2dvpA1 ILE 27 HA 0.03 0.22 0.88 -0.75 4.18 4.55 2dvpA1 ILE 27 HB 0.05 -0.07 0.11 -0.04 1.89 1.94 2dvpA1 ILE 27 HG12 0.07 0.04 -0.18 -0.04 1.49 1.38 2dvpA1 ILE 27 HG13 0.02 0.11 -0.24 -0.04 1.21 1.05 2dvpA1 ILE 27 HG23 0.22 -0.03 -0.26 -0.04 0.93 0.83 2dvpA1 ILE 27 HD13 0.05 -0.03 -0.45 -0.04 0.88 0.41 2dvpA1 VAL 28 H -0.04 0.96 0.41 -0.55 8.24 9.01 2dvpA1 VAL 28 HA -0.03 0.14 0.86 -0.75 4.13 4.34 2dvpA1 VAL 28 HB -0.55 -0.00 0.09 -0.04 2.12 1.62 2dvpA1 VAL 28 HG13 -0.02 -0.01 -0.21 -0.04 0.97 0.68 2dvpA1 VAL 28 HG23 -0.31 0.03 -0.20 -0.04 0.95 0.43 2dvpA1 GLN 29 H 0.03 0.16 0.12 -0.55 8.47 8.23 2dvpA1 GLN 29 HA 0.06 0.25 0.56 -0.75 4.36 4.47 2dvpA1 GLN 29 HB2 -0.02 -0.07 0.06 -0.04 2.15 2.08 2dvpA1 GLN 29 HB3 -0.01 -0.04 0.19 -0.04 2.02 2.13 2dvpA1 GLN 29 HG2 -0.05 0.05 -0.35 -0.04 2.40 2.01 2dvpA1 GLN 29 HG3 -0.18 0.02 -0.05 -0.04 2.39 2.13 2dvpA1 GLN 29 HE21 -0.10 -0.09 -0.22 -0.04 6.97 6.53 2dvpA1 GLN 29 HE22 -0.15 0.21 -0.25 -0.04 7.69 7.46 2dvpA1 LEU 30 H 0.15 0.26 0.19 -0.55 8.37 8.42 2dvpA1 LEU 30 HA 0.10 0.10 0.69 -0.75 4.35 4.48 2dvpA1 LEU 30 HB2 0.19 -0.01 -0.01 -0.04 1.64 1.76 2dvpA1 LEU 30 HB3 0.13 0.00 -0.11 -0.04 1.64 1.62 2dvpA1 LEU 30 HG 0.33 -0.02 -0.13 -0.04 1.64 1.78 2dvpA1 LEU 30 HD13 0.19 0.01 -0.01 -0.04 0.93 1.08 2dvpA1 LEU 30 HD23 0.12 0.01 -0.02 -0.04 0.89 0.96 2dvpA1 LYS 31 H 0.06 0.20 0.09 -0.55 8.42 8.22 2dvpA1 LYS 31 HA 0.05 0.14 0.85 -0.75 4.32 4.59 2dvpA1 LYS 31 HB2 0.02 -0.00 0.20 -0.04 1.87 2.05 2dvpA1 LYS 31 HB3 0.00 -0.05 0.04 -0.04 1.79 1.74 2dvpA1 LYS 31 HG2 -0.03 0.19 -0.02 -0.04 1.46 1.56 2dvpA1 LYS 31 HG3 -0.00 0.04 -0.17 -0.04 1.46 1.29 2dvpA1 LYS 31 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 2dvpA1 LYS 31 HD3 -0.03 -0.05 0.03 -0.04 1.68 1.59 2dvpA1 LYS 31 HE2 -0.05 -0.05 0.04 -0.04 2.99 2.88 2dvpA1 LYS 31 HE3 -0.04 0.06 -0.02 -0.04 2.99 2.95 2dvpA1 HIS 32 H 0.19 0.28 -0.18 -0.55 8.41 8.15 2dvpA1 HIS 32 HA 0.07 0.13 0.62 -0.75 4.63 4.71 2dvpA1 HIS 32 HB2 0.05 -0.00 -0.07 -0.04 3.26 3.20 2dvpA1 HIS 32 HB3 0.11 -0.04 0.04 -0.04 3.20 3.27 2dvpA1 HIS 32 HD2 0.01 -0.00 0.03 -0.04 6.97 6.96 2dvpA1 HIS 32 HE1 0.27 0.01 -0.04 -0.04 7.75 7.93 2dvpA1 GLU 33 H -0.09 0.13 -0.04 -0.55 8.60 8.06 2dvpA1 GLU 33 HA -0.04 -0.01 0.51 -0.75 4.29 4.00 2dvpA1 GLU 33 HB2 -0.08 -0.03 0.06 -0.04 2.09 2.00 2dvpA1 GLU 33 HB3 -0.08 0.01 0.08 -0.04 1.99 1.95 2dvpA1 GLU 33 HG2 -0.17 0.08 -0.39 -0.04 2.34 1.82 2dvpA1 GLU 33 HG3 -0.16 -0.02 0.00 -0.04 2.34 2.12 2dvpA1 TYR 34 H -0.35 0.15 0.21 -0.55 8.29 7.75 2dvpA1 TYR 34 HA -0.69 0.19 0.61 -0.75 4.56 3.92 2dvpA1 TYR 34 HB2 0.03 0.07 0.07 -0.04 3.06 3.19 2dvpA1 TYR 34 HB3 0.33 0.08 -0.18 -0.04 2.98 3.16 2dvpA1 TYR 34 HD2 0.06 0.20 -0.16 -0.04 7.15 7.20 2dvpA1 TYR 34 HE2 0.08 0.04 -0.08 -0.04 6.85 6.85 2dvpA1 PRO 35 HA -0.32 0.07 0.55 -0.51 4.44 4.24 2dvpA1 PRO 35 HB2 -0.36 0.00 -0.19 -0.04 2.28 1.70 2dvpA1 PRO 35 HB3 -0.46 0.03 -0.02 -0.04 2.02 1.53 2dvpA1 PRO 35 HG2 -0.18 0.02 0.04 -0.04 2.03 1.87 2dvpA1 PRO 35 HG3 -1.15 0.07 0.02 -0.04 2.03 0.94 2dvpA1 PRO 35 HD2 -0.30 0.12 0.14 -0.04 3.68 3.60 2dvpA1 PRO 35 HD3 -2.34 0.18 0.15 -0.04 3.65 1.60 2dvpA1 GLU 36 H -0.20 0.20 0.14 -0.55 8.60 8.20 2dvpA1 GLU 36 HA -0.02 0.14 0.75 -0.75 4.29 4.41 2dvpA1 GLU 36 HB2 -0.10 -0.03 0.16 -0.04 2.09 2.08 2dvpA1 GLU 36 HB3 -0.03 0.03 0.04 -0.04 1.99 1.99 2dvpA1 GLU 36 HG2 0.05 0.00 -0.07 -0.04 2.34 2.28 2dvpA1 GLU 36 HG3 -0.23 0.03 -0.32 -0.04 2.34 1.78 2dvpA1 ILE 37 H -0.18 0.14 0.12 -0.55 8.25 7.78 2dvpA1 ILE 37 HA -0.23 0.08 0.51 -0.75 4.18 3.79 2dvpA1 ILE 37 HB -0.17 0.15 0.07 -0.04 1.89 1.90 2dvpA1 ILE 37 HG12 -0.12 -0.02 0.03 -0.04 1.49 1.34 2dvpA1 ILE 37 HG13 -0.05 -0.08 -0.34 -0.04 1.21 0.70 2dvpA1 ILE 37 HG23 -0.93 0.01 -0.03 -0.04 0.93 -0.06 2dvpA1 ILE 37 HD13 0.06 0.01 -0.10 -0.04 0.88 0.82 2dvpA1 GLN 38 H -0.06 0.12 0.16 -0.55 8.47 8.14 2dvpA1 GLN 38 HA 0.25 0.09 0.69 -0.75 4.36 4.63 2dvpA1 GLN 38 HB2 0.01 -0.00 0.10 -0.04 2.15 2.21 2dvpA1 GLN 38 HB3 0.11 0.01 0.04 -0.04 2.02 2.14 2dvpA1 GLN 38 HG2 -0.03 0.02 0.04 -0.04 2.40 2.38 2dvpA1 GLN 38 HG3 -0.05 0.00 0.07 -0.04 2.39 2.38 2dvpA1 GLN 38 HE21 -0.12 0.01 0.01 -0.04 6.97 6.83 2dvpA1 GLN 38 HE22 -0.11 0.01 0.02 -0.04 7.69 7.57 2dvpA1 ALA 39 H 0.15 0.34 0.13 -0.55 8.40 8.47 2dvpA1 ALA 39 HA 0.05 0.11 0.47 -0.75 4.34 4.22 2dvpA1 ALA 39 HB3 0.02 0.03 -0.15 -0.04 1.41 1.27 2dvpA1 GLU 40 H 0.05 0.18 0.13 -0.55 8.60 8.41 2dvpA1 GLU 40 HA 0.07 0.16 0.62 -0.75 4.29 4.39 2dvpA1 GLU 40 HB2 0.07 0.03 0.07 -0.04 2.09 2.21 2dvpA1 GLU 40 HB3 0.07 0.06 0.09 -0.04 1.99 2.16 2dvpA1 GLU 40 HG2 0.05 0.00 0.10 -0.04 2.34 2.45 2dvpA1 GLU 40 HG3 0.05 -0.07 0.02 -0.04 2.34 2.29 2dvpA1 LYS 41 H 0.04 0.08 -0.15 -0.55 8.42 7.83 2dvpA1 LYS 41 HA 0.07 0.29 1.01 -0.75 4.32 4.94 2dvpA1 LYS 41 HB2 0.03 -0.11 -0.02 -0.04 1.87 1.73 2dvpA1 LYS 41 HB3 0.03 -0.05 -0.03 -0.04 1.79 1.70 2dvpA1 LYS 41 HG2 0.04 0.16 -0.23 -0.04 1.46 1.38 2dvpA1 LYS 41 HG3 0.04 -0.06 -0.20 -0.04 1.46 1.20 2dvpA1 LYS 41 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.60 2dvpA1 LYS 41 HD3 0.02 0.09 -0.07 -0.04 1.68 1.68 2dvpA1 LYS 41 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 2dvpA1 LYS 41 HE3 0.02 -0.11 -0.06 -0.04 2.99 2.80 2dvpA1 LEU 42 H 0.09 0.23 0.07 -0.55 8.37 8.21 2dvpA1 LEU 42 HA 0.05 0.12 0.36 -0.75 4.35 4.12 2dvpA1 LEU 42 HB2 0.08 -0.01 0.03 -0.04 1.64 1.69 2dvpA1 LEU 42 HB3 0.08 0.06 -0.09 -0.04 1.64 1.65 2dvpA1 LEU 42 HG 0.26 -0.02 -0.07 -0.04 1.64 1.77 2dvpA1 LEU 42 HD13 0.22 0.02 -0.19 -0.04 0.93 0.94 2dvpA1 LEU 42 HD23 0.06 0.01 -0.22 -0.04 0.89 0.70 2dvpA1 GLU 43 H 0.03 0.12 -0.18 -0.55 8.60 8.02 2dvpA1 GLU 43 HA 0.02 0.08 0.20 -0.75 4.29 3.84 2dvpA1 GLU 43 HB2 -0.01 0.08 -0.02 -0.04 2.09 2.10 2dvpA1 GLU 43 HB3 -0.00 0.04 0.02 -0.04 1.99 2.00 2dvpA1 GLU 43 HG2 0.02 -0.17 -0.05 -0.04 2.34 2.10 2dvpA1 GLU 43 HG3 0.01 0.07 -0.15 -0.04 2.34 2.23 2dvpA1 ASP 44 H 0.04 0.09 -0.40 -0.55 8.40 7.58 2dvpA1 ASP 44 HA 0.06 0.08 0.44 -0.75 4.63 4.45 2dvpA1 ASP 44 HB2 0.04 0.15 0.08 -0.04 2.71 2.94 2dvpA1 ASP 44 HB3 0.07 0.06 -0.02 -0.04 2.70 2.77 2dvpA1 VAL 45 H 0.05 0.35 -0.16 -0.55 8.24 7.93 2dvpA1 VAL 45 HA 0.08 0.01 0.46 -0.75 4.13 3.93 2dvpA1 VAL 45 HB 0.06 0.08 0.13 -0.04 2.12 2.36 2dvpA1 VAL 45 HG13 0.07 -0.04 -0.02 -0.04 0.97 0.94 2dvpA1 VAL 45 HG23 -0.01 0.07 -0.02 -0.04 0.95 0.96 2dvpA1 VAL 46 H 0.08 0.38 -0.17 -0.55 8.24 7.97 2dvpA1 VAL 46 HA 0.11 0.05 0.36 -0.75 4.13 3.89 2dvpA1 VAL 46 HB 0.03 0.06 0.03 -0.04 2.12 2.21 2dvpA1 VAL 46 HG13 0.01 0.01 -0.26 -0.04 0.97 0.69 2dvpA1 VAL 46 HG23 0.08 0.02 -0.13 -0.04 0.95 0.87 2dvpA1 ASP 47 H 0.07 0.55 -0.14 -0.55 8.40 8.33 2dvpA1 ASP 47 HA 0.02 0.01 0.30 -0.75 4.63 4.20 2dvpA1 ASP 47 HB2 0.07 0.10 0.17 -0.04 2.71 3.01 2dvpA1 ASP 47 HB3 0.03 0.00 -0.03 -0.04 2.70 2.66 2dvpA1 PHE 48 H 0.23 0.42 -0.17 -0.55 8.34 8.27 2dvpA1 PHE 48 HA 0.07 0.02 0.32 -0.75 4.62 4.27 2dvpA1 PHE 48 HB2 0.04 0.05 0.15 -0.04 3.15 3.36 2dvpA1 PHE 48 HB3 0.06 0.09 0.14 -0.04 3.06 3.30 2dvpA1 PHE 48 HD2 0.05 0.04 -0.13 -0.04 7.28 7.19 2dvpA1 PHE 48 HE2 0.02 0.00 -0.03 -0.04 7.38 7.33 2dvpA1 PHE 48 HZ 0.07 0.00 -0.03 -0.04 7.32 7.32 2dvpA1 GLY 49 H 0.22 0.34 -0.38 -0.55 8.43 8.07 2dvpA1 GLY 49 HA2 0.27 0.07 0.27 -0.51 4.01 4.12 2dvpA1 GLY 49 HA3 0.03 0.02 0.26 -0.51 4.01 3.81 2dvpA1 ILE 50 H 0.07 0.53 -0.12 -0.55 8.25 8.17 2dvpA1 ILE 50 HA 0.23 0.03 0.36 -0.75 4.18 4.04 2dvpA1 ILE 50 HB 0.03 0.08 0.08 -0.04 1.89 2.04 2dvpA1 ILE 50 HG12 0.03 -0.02 -0.16 -0.04 1.49 1.29 2dvpA1 ILE 50 HG13 0.04 0.05 -0.02 -0.04 1.21 1.24 2dvpA1 ILE 50 HG23 -0.01 -0.01 -0.27 -0.04 0.93 0.60 2dvpA1 ILE 50 HD13 -0.04 -0.05 -0.14 -0.04 0.88 0.62 2dvpA1 SER 51 H 0.02 0.52 -0.05 -0.55 8.46 8.40 2dvpA1 SER 51 HA -0.05 -0.02 0.42 -0.75 4.49 4.08 2dvpA1 SER 51 HB2 -0.15 0.17 0.04 -0.04 3.95 3.97 2dvpA1 SER 51 HB3 -0.11 -0.06 0.03 -0.04 3.93 3.75 2dvpA1 TRP 52 H 0.21 0.28 -0.57 -0.55 7.97 7.35 2dvpA1 TRP 52 HA -0.07 0.10 0.66 -0.75 4.62 4.56 2dvpA1 TRP 52 HB2 0.08 0.07 0.08 -0.04 3.23 3.41 2dvpA1 TRP 52 HB3 0.10 0.09 0.10 -0.04 3.23 3.47 2dvpA1 TRP 52 HD1 0.10 -0.02 0.01 -0.04 7.22 7.27 2dvpA1 TRP 52 HE1 0.10 -0.04 -0.00 -0.04 10.20 10.22 2dvpA1 TRP 52 HE3 0.13 0.06 -0.27 -0.04 7.59 7.46 2dvpA1 TRP 52 HZ2 0.07 -0.04 -0.02 -0.04 7.44 7.42 2dvpA1 TRP 52 HZ3 0.38 0.13 -0.01 -0.04 7.13 7.60 2dvpA1 TRP 52 HH2 0.11 0.00 -0.00 -0.04 7.19 7.26 2dvpA1 LEU 53 H 0.14 0.48 0.03 -0.55 8.37 8.46 2dvpA1 LEU 53 HA -0.25 0.10 0.57 -0.75 4.35 4.02 2dvpA1 LEU 53 HB2 -0.25 0.05 0.09 -0.04 1.64 1.49 2dvpA1 LEU 53 HB3 -0.67 -0.11 0.11 -0.04 1.64 0.93 2dvpA1 LEU 53 HG 0.38 0.00 -0.04 -0.04 1.64 1.94 2dvpA1 LEU 53 HD13 -0.37 -0.00 -0.09 -0.04 0.93 0.42 2dvpA1 LEU 53 HD23 0.00 0.01 -0.11 -0.04 0.89 0.75 2dvpA1 LYS 54 H -0.18 0.15 -0.93 -0.55 8.42 6.90 2dvpA1 LYS 54 HA -0.27 -0.07 0.51 -0.75 4.32 3.73 2dvpA1 LYS 54 HB2 -0.19 0.18 0.05 -0.04 1.87 1.87 2dvpA1 LYS 54 HB3 -0.17 -0.07 -0.04 -0.04 1.79 1.48 2dvpA1 LYS 54 HG2 -0.29 -0.12 -0.03 -0.04 1.46 0.98 2dvpA1 LYS 54 HG3 -0.14 0.10 0.03 -0.04 1.46 1.41 2dvpA1 LYS 54 HD2 -0.09 0.20 0.12 -0.04 1.69 1.88 2dvpA1 LYS 54 HD3 -0.09 -0.06 0.01 -0.04 1.68 1.50 2dvpA1 LYS 54 HE2 0.01 -0.04 -0.06 -0.04 2.99 2.87 2dvpA1 LYS 54 HE3 -0.05 -0.04 -0.10 -0.04 2.99 2.76 2dvpA1 GLY 55 H -0.22 0.14 0.24 -0.55 8.43 8.04 2dvpA1 GLY 55 HA2 -0.14 0.00 0.33 -0.51 4.01 3.69 2dvpA1 GLY 55 HA3 -0.15 0.04 0.23 -0.51 4.01 3.63 2dvpA1 LYS 56 H -0.36 0.28 -0.41 -0.55 8.42 7.37 2dvpA1 LYS 56 HA -0.22 0.15 0.73 -0.75 4.32 4.22 2dvpA1 LYS 56 HB2 -0.55 -0.01 -0.07 -0.04 1.87 1.21 2dvpA1 LYS 56 HB3 -0.35 -0.07 0.08 -0.04 1.79 1.41 2dvpA1 LYS 56 HG2 -0.30 -0.01 -0.09 -0.04 1.46 1.02 2dvpA1 LYS 56 HG3 -0.41 0.21 -0.36 -0.04 1.46 0.85 2dvpA1 LYS 56 HD2 -0.76 -0.00 -0.01 -0.04 1.69 0.87 2dvpA1 LYS 56 HD3 -0.40 -0.10 -0.01 -0.04 1.68 1.14 2dvpA1 LYS 56 HE2 -0.54 -0.11 0.00 -0.04 2.99 2.30 2dvpA1 LYS 56 HE3 -0.71 0.16 0.03 -0.04 2.99 2.44 2dvpA1 VAL 57 H -0.37 0.13 0.10 -0.55 8.24 7.55 2dvpA1 VAL 57 HA -0.27 0.19 0.84 -0.75 4.13 4.14 2dvpA1 VAL 57 HB -0.51 -0.02 -0.18 -0.04 2.12 1.38 2dvpA1 VAL 57 HG13 -1.02 0.05 -0.03 -0.04 0.97 -0.06 2dvpA1 VAL 57 HG23 -0.20 0.04 0.00 -0.04 0.95 0.75 2dvpA1 PRO 58 HA -0.22 0.03 0.66 -0.51 4.44 4.40 2dvpA1 PRO 58 HB2 -1.17 0.12 -0.04 -0.04 2.28 1.15 2dvpA1 PRO 58 HB3 -0.39 0.00 0.09 -0.04 2.02 1.69 2dvpA1 PRO 58 HG2 -1.06 0.01 0.06 -0.04 2.03 1.00 2dvpA1 PRO 58 HG3 -0.40 0.03 0.04 -0.04 2.03 1.65 2dvpA1 PRO 58 HD2 -0.23 0.06 0.20 -0.04 3.68 3.68 2dvpA1 PRO 58 HD3 -0.21 0.15 0.10 -0.04 3.65 3.65 2dvpA1 GLU 59 H -0.07 0.09 0.21 -0.55 8.60 8.28 2dvpA1 GLU 59 HA 0.28 0.05 0.40 -0.75 4.29 4.27 2dvpA1 GLU 59 HB2 0.19 0.04 0.06 -0.04 2.09 2.33 2dvpA1 GLU 59 HB3 0.09 -0.01 0.14 -0.04 1.99 2.18 2dvpA1 GLU 59 HG2 0.11 0.07 0.12 -0.04 2.34 2.61 2dvpA1 GLU 59 HG3 0.24 0.05 0.08 -0.04 2.34 2.68 2dvpA1 PRO 60 HA 0.06 0.09 0.61 -0.51 4.44 4.69 2dvpA1 PRO 60 HB2 0.13 0.03 0.03 -0.04 2.28 2.43 2dvpA1 PRO 60 HB3 0.06 -0.07 0.21 -0.04 2.02 2.18 2dvpA1 PRO 60 HG2 0.36 0.14 0.26 -0.04 2.03 2.75 2dvpA1 PRO 60 HG3 0.30 0.00 0.15 -0.04 2.03 2.44 2dvpA1 PRO 60 HD2 0.30 0.18 0.67 -0.04 3.68 4.78 2dvpA1 PRO 60 HD3 0.18 -0.01 0.09 -0.04 3.65 3.87 2dvpA1 PHE 61 H -0.22 0.47 0.43 -0.55 8.34 8.46 2dvpA1 PHE 61 HA 0.28 0.23 1.08 -0.75 4.62 5.45 2dvpA1 PHE 61 HB2 0.14 0.05 0.23 -0.04 3.15 3.53 2dvpA1 PHE 61 HB3 0.09 0.26 0.04 -0.04 3.06 3.40 2dvpA1 PHE 61 HD2 0.00 -0.01 -0.18 -0.04 7.28 7.06 2dvpA1 PHE 61 HE2 -0.31 -0.07 -0.08 -0.04 7.38 6.88 2dvpA1 PHE 61 HZ -0.48 0.11 -0.19 -0.04 7.32 6.73 2dvpA1 MET 62 H 0.43 0.69 0.39 -0.55 8.47 9.43 2dvpA1 MET 62 HA 0.14 0.22 0.87 -0.75 4.52 4.99 2dvpA1 MET 62 HB2 -0.01 0.08 0.12 -0.04 2.15 2.30 2dvpA1 MET 62 HB3 0.41 -0.02 -0.03 -0.04 2.03 2.35 2dvpA1 MET 62 HG2 0.26 0.01 -0.24 -0.04 2.63 2.62 2dvpA1 MET 62 HG3 -0.02 -0.08 -0.24 -0.04 2.56 2.18 2dvpA1 MET 62 HE3 -0.48 -0.01 -0.19 -0.04 2.10 1.37 2dvpA1 ILE 63 H 0.10 0.58 0.40 -0.55 8.25 8.78 2dvpA1 ILE 63 HA 0.47 0.22 0.83 -0.75 4.18 4.94 2dvpA1 ILE 63 HB 0.20 -0.01 0.12 -0.04 1.89 2.15 2dvpA1 ILE 63 HG12 0.09 0.01 -0.11 -0.04 1.49 1.45 2dvpA1 ILE 63 HG13 0.08 -0.14 0.00 -0.04 1.21 1.11 2dvpA1 ILE 63 HG23 0.08 0.04 -0.15 -0.04 0.93 0.86 2dvpA1 ILE 63 HD13 -0.03 0.03 -0.08 -0.04 0.88 0.77 2dvpA1 GLU 64 H 0.37 0.31 0.23 -0.55 8.60 8.96 2dvpA1 GLU 64 HA 0.10 0.33 1.03 -0.75 4.29 4.99 2dvpA1 GLU 64 HB2 0.03 0.03 -0.27 -0.04 2.09 1.84 2dvpA1 GLU 64 HB3 0.29 -0.07 -0.02 -0.04 1.99 2.15 2dvpA1 GLU 64 HG2 0.06 0.26 -0.04 -0.04 2.34 2.58 2dvpA1 GLU 64 HG3 -0.00 -0.04 -0.15 -0.04 2.34 2.10 2dvpA1 ASP 65 H 0.11 0.53 0.34 -0.55 8.40 8.83 2dvpA1 ASP 65 HA 0.13 0.14 0.62 -0.75 4.63 4.77 2dvpA1 ASP 65 HB2 0.13 0.04 -0.02 -0.04 2.71 2.81 2dvpA1 ASP 65 HB3 0.09 -0.07 0.07 -0.04 2.70 2.75 2dvpA1 SER 66 H 0.13 0.30 0.24 -0.55 8.46 8.59 2dvpA1 SER 66 HA 0.20 0.25 0.90 -0.75 4.49 5.08 2dvpA1 SER 66 HB2 0.38 0.04 0.12 -0.04 3.95 4.45 2dvpA1 SER 66 HB3 0.21 -0.04 -0.07 -0.04 3.93 3.99 2dvpA1 GLY 67 H 0.26 0.54 0.38 -0.55 8.43 9.06 2dvpA1 GLY 67 HA2 0.03 0.00 0.60 -0.51 4.01 4.13 2dvpA1 GLY 67 HA3 -0.15 0.18 0.23 -0.51 4.01 3.76 2dvpA1 LEU 68 H -0.34 0.17 0.21 -0.55 8.37 7.86 2dvpA1 LEU 68 HA -0.81 0.25 0.94 -0.75 4.35 3.97 2dvpA1 LEU 68 HB2 -1.30 -0.07 0.03 -0.04 1.64 0.26 2dvpA1 LEU 68 HB3 -0.77 -0.04 0.16 -0.04 1.64 0.95 2dvpA1 LEU 68 HG -0.59 0.06 -0.33 -0.04 1.64 0.74 2dvpA1 LEU 68 HD13 -0.99 0.03 -0.21 -0.04 0.93 -0.28 2dvpA1 LEU 68 HD23 -0.71 0.00 -0.09 -0.04 0.89 0.05 2dvpA1 PHE 69 H -0.48 0.74 0.27 -0.55 8.34 8.32 2dvpA1 PHE 69 HA -0.34 0.30 0.61 -0.75 4.62 4.43 2dvpA1 PHE 69 HB2 -1.80 -0.04 0.14 -0.04 3.15 1.42 2dvpA1 PHE 69 HB3 -0.48 0.01 -0.02 -0.04 3.06 2.53 2dvpA1 PHE 69 HD2 -0.35 0.11 -0.11 -0.04 7.28 6.89 2dvpA1 PHE 69 HE2 -0.08 0.04 -0.06 -0.04 7.38 7.24 2dvpA1 PHE 69 HZ -0.07 -0.08 -0.14 -0.04 7.32 6.98 2dvpA1 ILE 70 H -0.10 0.50 -0.18 -0.55 8.25 7.92 2dvpA1 ILE 70 HA -0.05 0.15 0.79 -0.75 4.18 4.32 2dvpA1 ILE 70 HB 0.01 0.14 0.12 -0.04 1.89 2.12 2dvpA1 ILE 70 HG12 -0.12 0.00 -0.15 -0.04 1.49 1.19 2dvpA1 ILE 70 HG13 -0.23 -0.10 -0.25 -0.04 1.21 0.59 2dvpA1 ILE 70 HG23 0.00 -0.02 -0.11 -0.04 0.93 0.77 2dvpA1 ILE 70 HD13 -0.10 0.01 -0.07 -0.04 0.88 0.69 2dvpA1 GLU 71 H 0.07 0.59 0.27 -0.55 8.60 8.98 2dvpA1 GLU 71 HA 0.12 0.01 0.24 -0.75 4.29 3.91 2dvpA1 GLU 71 HB2 0.16 0.01 0.01 -0.04 2.09 2.23 2dvpA1 GLU 71 HB3 0.09 0.01 0.11 -0.04 1.99 2.15 2dvpA1 GLU 71 HG2 0.08 0.03 -0.18 -0.04 2.34 2.22 2dvpA1 GLU 71 HG3 0.13 -0.02 0.01 -0.04 2.34 2.42 2dvpA1 SER 72 H 0.04 0.23 -0.07 -0.55 8.46 8.11 2dvpA1 SER 72 HA 0.03 0.08 0.34 -0.75 4.49 4.19 2dvpA1 SER 72 HB2 0.01 0.01 0.17 -0.04 3.95 4.10 2dvpA1 SER 72 HB3 0.02 -0.03 0.17 -0.04 3.93 4.05 2dvpA1 LEU 73 H 0.04 0.20 -0.64 -0.55 8.37 7.42 2dvpA1 LEU 73 HA -0.02 0.25 0.84 -0.75 4.35 4.67 2dvpA1 LEU 73 HB2 0.08 0.04 0.08 -0.04 1.64 1.80 2dvpA1 LEU 73 HB3 -0.03 -0.05 0.16 -0.04 1.64 1.68 2dvpA1 LEU 73 HG 0.00 -0.07 -0.20 -0.04 1.64 1.33 2dvpA1 LEU 73 HD13 0.03 0.01 -0.08 -0.04 0.93 0.84 2dvpA1 LEU 73 HD23 -0.08 0.07 -0.11 -0.04 0.89 0.73 2dvpA1 LYS 74 H 0.05 0.40 -0.22 -0.55 8.42 8.09 2dvpA1 LYS 74 HA 0.07 0.07 0.29 -0.75 4.32 4.00 2dvpA1 LYS 74 HB2 0.05 0.11 -0.11 -0.04 1.87 1.88 2dvpA1 LYS 74 HB3 0.06 -0.04 0.18 -0.04 1.79 1.95 2dvpA1 LYS 74 HG2 0.04 -0.01 0.01 -0.04 1.46 1.46 2dvpA1 LYS 74 HG3 0.03 0.05 -0.09 -0.04 1.46 1.41 2dvpA1 LYS 74 HD2 0.01 0.04 -0.04 -0.04 1.69 1.66 2dvpA1 LYS 74 HD3 0.01 0.01 -0.13 -0.04 1.68 1.53 2dvpA1 LYS 74 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 2dvpA1 LYS 74 HE3 0.03 -0.02 -0.00 -0.04 2.99 2.95 2dvpA1 GLY 75 H 0.09 0.50 -0.26 -0.55 8.43 8.21 2dvpA1 GLY 75 HA2 0.14 -0.11 0.15 -0.51 4.01 3.68 2dvpA1 GLY 75 HA3 0.18 0.16 0.65 -0.51 4.01 4.49 2dvpA1 PHE 76 H 0.17 0.47 -0.37 -0.55 8.34 8.06 2dvpA1 PHE 76 HA -0.11 -0.02 0.37 -0.75 4.62 4.12 2dvpA1 PHE 76 HB2 -0.02 0.08 0.08 -0.04 3.15 3.25 2dvpA1 PHE 76 HB3 -0.04 0.08 0.12 -0.04 3.06 3.18 2dvpA1 PHE 76 HD2 -0.03 -0.01 -0.16 -0.04 7.28 7.04 2dvpA1 PHE 76 HE2 0.01 -0.01 -0.05 -0.04 7.38 7.28 2dvpA1 PHE 76 HZ 0.03 -0.01 -0.03 -0.04 7.32 7.26 2dvpA1 PRO 77 HA -1.12 0.07 0.33 -0.51 4.44 3.21 2dvpA1 PRO 77 HB2 -0.43 -0.05 -0.23 -0.04 2.28 1.53 2dvpA1 PRO 77 HB3 -1.23 0.06 0.04 -0.04 2.02 0.85 2dvpA1 PRO 77 HG2 -0.44 -0.06 0.12 -0.04 2.03 1.61 2dvpA1 PRO 77 HG3 -0.46 0.02 0.06 -0.04 2.03 1.62 2dvpA1 PRO 77 HD2 -0.52 0.25 0.29 -0.04 3.68 3.66 2dvpA1 PRO 77 HD3 -0.36 0.11 0.16 -0.04 3.65 3.51 2dvpA1 GLY 78 H -0.72 0.74 0.19 -0.55 8.43 8.10 2dvpA1 GLY 78 HA2 -2.29 0.03 0.18 -0.51 4.01 1.42 2dvpA1 GLY 78 HA3 -0.81 0.08 0.22 -0.51 4.01 3.00 2dvpA1 VAL 79 H -0.44 0.24 0.14 -0.55 8.24 7.63 2dvpA1 VAL 79 HA -0.25 0.01 0.38 -0.75 4.13 3.51 2dvpA1 VAL 79 HB -0.85 0.09 0.11 -0.04 2.12 1.44 2dvpA1 VAL 79 HG13 -0.51 -0.00 -0.05 -0.04 0.97 0.36 2dvpA1 VAL 79 HG23 -0.03 -0.01 -0.27 -0.04 0.95 0.60 2dvpA1 TYR 80 H -0.42 0.52 -0.22 -0.55 8.29 7.62 2dvpA1 TYR 80 HA -0.03 0.11 0.69 -0.75 4.56 4.58 2dvpA1 TYR 80 HB2 -0.12 0.13 0.13 -0.04 3.06 3.16 2dvpA1 TYR 80 HB3 -0.02 -0.07 0.17 -0.04 2.98 3.03 2dvpA1 TYR 80 HD2 -0.07 0.06 -0.01 -0.04 7.15 7.08 2dvpA1 TYR 80 HE2 -0.04 0.05 -0.00 -0.04 6.85 6.81 2dvpA1 SER 81 H -0.15 0.53 -0.40 -0.55 8.46 7.91 2dvpA1 SER 81 HA 0.01 0.01 0.32 -0.75 4.49 4.08 2dvpA1 SER 81 HB2 0.02 0.15 0.21 -0.04 3.95 4.30 2dvpA1 SER 81 HB3 0.25 -0.09 0.05 -0.04 3.93 4.10 2dvpA1 SER 82 H 0.08 0.22 -0.16 -0.55 8.46 8.05 2dvpA1 SER 82 HA 0.11 0.02 0.44 -0.75 4.49 4.30 2dvpA1 SER 82 HB2 0.09 0.04 0.10 -0.04 3.95 4.14 2dvpA1 SER 82 HB3 0.07 0.03 0.06 -0.04 3.93 4.05 2dvpA1 TYR 83 H 0.22 0.12 -0.12 -0.55 8.29 7.96 2dvpA1 TYR 83 HA 0.03 0.08 0.47 -0.75 4.56 4.39 2dvpA1 TYR 83 HB2 0.03 0.00 0.12 -0.04 3.06 3.17 2dvpA1 TYR 83 HB3 0.05 0.09 0.16 -0.04 2.98 3.25 2dvpA1 TYR 83 HD2 -0.00 0.00 -0.05 -0.04 7.15 7.06 2dvpA1 TYR 83 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.79 2dvpA1 VAL 84 H 0.15 0.55 -0.06 -0.55 8.24 8.33 2dvpA1 VAL 84 HA -0.08 0.03 0.36 -0.75 4.13 3.70 2dvpA1 VAL 84 HB 0.00 0.02 0.09 -0.04 2.12 2.18 2dvpA1 VAL 84 HG13 0.04 -0.00 -0.08 -0.04 0.97 0.89 2dvpA1 VAL 84 HG23 -0.05 0.04 0.04 -0.04 0.95 0.93 2dvpA1 TYR 85 H 0.16 0.52 -0.20 -0.55 8.29 8.21 2dvpA1 TYR 85 HA -0.11 -0.03 0.39 -0.75 4.56 4.06 2dvpA1 TYR 85 HB2 -0.59 -0.04 0.11 -0.04 3.06 2.50 2dvpA1 TYR 85 HB3 -0.15 0.16 0.20 -0.04 2.98 3.15 2dvpA1 TYR 85 HD2 -0.38 0.05 -0.13 -0.04 7.15 6.65 2dvpA1 TYR 85 HE2 -0.08 0.07 -0.05 -0.04 6.85 6.74 2dvpA1 ARG 86 H -0.03 0.45 -0.10 -0.55 8.46 8.23 2dvpA1 ARG 86 HA -0.30 0.05 0.42 -0.75 4.34 3.75 2dvpA1 ARG 86 HB2 -0.07 -0.01 0.13 -0.04 1.90 1.91 2dvpA1 ARG 86 HB3 0.04 -0.07 0.11 -0.04 1.80 1.85 2dvpA1 ARG 86 HG2 -0.05 0.07 0.15 -0.04 1.67 1.80 2dvpA1 ARG 86 HG3 -0.20 0.09 -0.04 -0.04 1.67 1.47 2dvpA1 ARG 86 HD2 -0.03 -0.00 0.01 -0.04 3.22 3.16 2dvpA1 ARG 86 HD3 0.02 -0.06 -0.00 -0.04 3.22 3.14 2dvpA1 THR 87 H -0.30 0.27 -0.28 -0.55 8.28 7.43 2dvpA1 THR 87 HA -0.19 0.14 0.78 -0.75 4.39 4.36 2dvpA1 THR 87 HB -0.19 -0.02 0.02 -0.04 4.32 4.09 2dvpA1 THR 87 HG23 -0.56 0.00 -0.01 -0.04 1.22 0.60 2dvpA1 ILE 88 H -0.12 0.42 0.21 -0.55 8.25 8.21 2dvpA1 ILE 88 HA -0.06 0.20 0.63 -0.75 4.18 4.20 2dvpA1 ILE 88 HB 0.02 -0.07 0.11 -0.04 1.89 1.90 2dvpA1 ILE 88 HG12 0.07 0.05 0.11 -0.04 1.49 1.68 2dvpA1 ILE 88 HG13 0.08 0.08 -0.17 -0.04 1.21 1.16 2dvpA1 ILE 88 HG23 0.01 0.00 -0.03 -0.04 0.93 0.88 2dvpA1 ILE 88 HD13 0.19 -0.02 -0.12 -0.04 0.88 0.89 2dvpA1 GLY 89 H -0.16 0.31 0.09 -0.55 8.43 8.12 2dvpA1 GLY 89 HA2 -0.47 0.28 0.42 -0.51 4.01 3.72 2dvpA1 GLY 89 HA3 -0.19 0.02 0.22 -0.51 4.01 3.56 2dvpA1 LEU 90 H -0.05 0.19 0.17 -0.55 8.37 8.14 2dvpA1 LEU 90 HA 0.21 0.06 0.43 -0.75 4.35 4.31 2dvpA1 LEU 90 HB2 0.07 0.01 0.12 -0.04 1.64 1.80 2dvpA1 LEU 90 HB3 0.12 0.03 -0.00 -0.04 1.64 1.75 2dvpA1 LEU 90 HG 0.19 0.01 0.04 -0.04 1.64 1.85 2dvpA1 LEU 90 HD13 0.13 0.02 -0.05 -0.04 0.93 0.99 2dvpA1 LEU 90 HD23 0.27 0.06 -0.08 -0.04 0.89 1.10 2dvpA1 GLU 91 H 0.01 0.11 0.01 -0.55 8.60 8.18 2dvpA1 GLU 91 HA 0.03 0.05 0.39 -0.75 4.29 4.01 2dvpA1 GLU 91 HB2 -0.01 0.09 0.07 -0.04 2.09 2.20 2dvpA1 GLU 91 HB3 0.01 0.04 -0.01 -0.04 1.99 1.99 2dvpA1 GLU 91 HG2 0.02 -0.01 0.04 -0.04 2.34 2.35 2dvpA1 GLU 91 HG3 0.00 -0.04 0.06 -0.04 2.34 2.32 2dvpA1 GLY 92 H 0.02 0.39 -0.37 -0.55 8.43 7.93 2dvpA1 GLY 92 HA2 0.02 0.04 0.47 -0.51 4.01 4.03 2dvpA1 GLY 92 HA3 0.05 0.07 0.16 -0.51 4.01 3.78 2dvpA1 ILE 93 H 0.11 0.35 -0.20 -0.55 8.25 7.96 2dvpA1 ILE 93 HA 0.10 0.03 0.40 -0.75 4.18 3.95 2dvpA1 ILE 93 HB 0.12 0.10 0.12 -0.04 1.89 2.19 2dvpA1 ILE 93 HG12 0.24 0.18 0.01 -0.04 1.49 1.88 2dvpA1 ILE 93 HG13 0.02 -0.08 -0.03 -0.04 1.21 1.08 2dvpA1 ILE 93 HG23 -0.00 -0.00 -0.15 -0.04 0.93 0.74 2dvpA1 ILE 93 HD13 0.12 -0.02 -0.09 -0.04 0.88 0.86 2dvpA1 LEU 94 H 0.06 0.44 -0.15 -0.55 8.37 8.18 2dvpA1 LEU 94 HA 0.03 0.07 0.28 -0.75 4.35 3.98 2dvpA1 LEU 94 HB2 0.03 0.01 0.09 -0.04 1.64 1.73 2dvpA1 LEU 94 HB3 0.03 0.05 -0.00 -0.04 1.64 1.67 2dvpA1 LEU 94 HG 0.06 0.04 -0.02 -0.04 1.64 1.68 2dvpA1 LEU 94 HD13 0.05 -0.02 -0.15 -0.04 0.93 0.76 2dvpA1 LEU 94 HD23 0.04 -0.00 -0.18 -0.04 0.89 0.70 2dvpA1 LYS 95 H 0.02 0.50 -0.24 -0.55 8.42 8.15 2dvpA1 LYS 95 HA 0.01 0.01 0.46 -0.75 4.32 4.04 2dvpA1 LYS 95 HB2 0.01 0.05 0.15 -0.04 1.87 2.03 2dvpA1 LYS 95 HB3 0.01 0.08 0.18 -0.04 1.79 2.01 2dvpA1 LYS 95 HG2 -0.00 -0.04 0.00 -0.04 1.46 1.38 2dvpA1 LYS 95 HG3 -0.01 0.02 -0.13 -0.04 1.46 1.30 2dvpA1 LYS 95 HD2 -0.00 0.01 0.10 -0.04 1.69 1.76 2dvpA1 LYS 95 HD3 0.00 -0.02 0.04 -0.04 1.68 1.65 2dvpA1 LYS 95 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2dvpA1 LYS 95 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 2dvpA1 LEU 96 H 0.01 0.51 -0.10 -0.55 8.37 8.24 2dvpA1 LEU 96 HA -0.03 0.00 0.44 -0.75 4.35 4.01 2dvpA1 LEU 96 HB2 0.01 0.11 0.16 -0.04 1.64 1.88 2dvpA1 LEU 96 HB3 -0.06 -0.07 0.02 -0.04 1.64 1.48 2dvpA1 LEU 96 HG -0.02 0.11 0.08 -0.04 1.64 1.77 2dvpA1 LEU 96 HD13 -0.06 -0.05 -0.08 -0.04 0.93 0.70 2dvpA1 LEU 96 HD23 -0.12 -0.02 0.02 -0.04 0.89 0.73 2dvpA1 MET 97 H 0.01 0.36 -0.48 -0.55 8.47 7.81 2dvpA1 MET 97 HA -0.01 0.06 0.46 -0.75 4.52 4.28 2dvpA1 MET 97 HB2 0.01 0.09 0.04 -0.04 2.15 2.25 2dvpA1 MET 97 HB3 0.00 -0.08 0.09 -0.04 2.03 2.00 2dvpA1 MET 97 HG2 0.01 0.12 -0.07 -0.04 2.63 2.65 2dvpA1 MET 97 HG3 0.00 -0.08 -0.06 -0.04 2.56 2.38 2dvpA1 MET 97 HE3 0.00 0.00 0.05 -0.04 2.10 2.11 2dvpA1 GLU 98 H -0.00 0.35 -0.31 -0.55 8.60 8.09 2dvpA1 GLU 98 HA 0.00 -0.05 0.45 -0.75 4.29 3.94 2dvpA1 GLU 98 HB2 -0.00 0.12 0.15 -0.04 2.09 2.32 2dvpA1 GLU 98 HB3 -0.00 -0.08 0.00 -0.04 1.99 1.87 2dvpA1 GLU 98 HG2 0.00 -0.05 0.06 -0.04 2.34 2.31 2dvpA1 GLU 98 HG3 0.00 0.22 0.21 -0.04 2.34 2.74 2dvpA1 GLY 99 H -0.00 0.11 0.21 -0.55 8.43 8.20 2dvpA1 GLY 99 HA2 -0.00 -0.03 0.32 -0.51 4.01 3.78 2dvpA1 GLY 99 HA3 -0.00 0.07 0.53 -0.51 4.01 4.10 2dvpA1 ALA 100 H -0.00 0.44 -0.21 -0.55 8.40 8.09 2dvpA1 ALA 100 HA -0.00 -0.01 0.35 -0.75 4.34 3.93 2dvpA1 ALA 100 HB3 0.00 0.02 0.00 -0.04 1.41 1.39 2dvpA1 GLU 101 H 0.00 0.13 0.23 -0.55 8.60 8.41 2dvpA1 GLU 101 HA 0.00 0.14 0.66 -0.75 4.29 4.33 2dvpA1 GLU 101 HB2 0.00 0.06 0.14 -0.04 2.09 2.25 2dvpA1 GLU 101 HB3 0.00 -0.04 0.16 -0.04 1.99 2.07 2dvpA1 GLU 101 HG2 0.00 -0.01 0.01 -0.04 2.34 2.31 2dvpA1 GLU 101 HG3 0.00 -0.04 -0.19 -0.04 2.34 2.08 2dvpA1 ASP 102 H 0.01 0.10 0.00 -0.55 8.40 7.96 2dvpA1 ASP 102 HA 0.01 0.17 0.95 -0.75 4.63 5.02 2dvpA1 ASP 102 HB2 0.02 0.05 0.02 -0.04 2.71 2.75 2dvpA1 ASP 102 HB3 0.02 0.00 0.21 -0.04 2.70 2.89 2dvpA1 ARG 103 H 0.01 0.23 0.09 -0.55 8.46 8.23 2dvpA1 ARG 103 HA 0.01 0.22 0.89 -0.75 4.34 4.71 2dvpA1 ARG 103 HB2 -0.01 -0.02 0.10 -0.04 1.90 1.93 2dvpA1 ARG 103 HB3 -0.01 0.05 0.25 -0.04 1.80 2.05 2dvpA1 ARG 103 HG2 0.00 0.05 -0.17 -0.04 1.67 1.51 2dvpA1 ARG 103 HG3 0.00 0.01 -0.19 -0.04 1.67 1.46 2dvpA1 ARG 103 HD2 -0.00 0.01 -0.04 -0.04 3.22 3.15 2dvpA1 ARG 103 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.11 2dvpA1 ARG 104 H 0.04 0.02 -0.09 -0.55 8.46 7.87 2dvpA1 ARG 104 HA 0.06 0.27 0.61 -0.75 4.34 4.53 2dvpA1 ARG 104 HB2 0.10 -0.09 0.11 -0.04 1.90 1.97 2dvpA1 ARG 104 HB3 0.17 0.06 0.12 -0.04 1.80 2.11 2dvpA1 ARG 104 HG2 0.05 0.04 0.09 -0.04 1.67 1.81 2dvpA1 ARG 104 HG3 0.04 -0.05 0.10 -0.04 1.67 1.73 2dvpA1 ARG 104 HD2 0.08 0.04 0.07 -0.04 3.22 3.37 2dvpA1 ARG 104 HD3 0.03 0.02 0.04 -0.04 3.22 3.27 2dvpA1 ALA 105 H 0.18 0.72 0.36 -0.55 8.40 9.11 2dvpA1 ALA 105 HA 0.08 0.08 0.75 -0.75 4.34 4.50 2dvpA1 ALA 105 HB3 0.01 0.00 -0.16 -0.04 1.41 1.22 2dvpA1 TYR 106 H -0.29 0.56 0.34 -0.55 8.29 8.35 2dvpA1 TYR 106 HA -0.05 0.21 0.69 -0.75 4.56 4.65 2dvpA1 TYR 106 HB2 -0.93 0.10 -0.01 -0.04 3.06 2.17 2dvpA1 TYR 106 HB3 -0.84 -0.01 0.03 -0.04 2.98 2.11 2dvpA1 TYR 106 HD2 -0.29 0.03 -0.30 -0.04 7.15 6.54 2dvpA1 TYR 106 HE2 -0.47 -0.01 -0.11 -0.04 6.85 6.22 2dvpA1 PHE 107 H -0.15 0.62 0.32 -0.55 8.34 8.58 2dvpA1 PHE 107 HA -0.38 0.29 1.06 -0.75 4.62 4.84 2dvpA1 PHE 107 HB2 -0.63 0.05 0.20 -0.04 3.15 2.72 2dvpA1 PHE 107 HB3 -1.49 -0.10 0.00 -0.04 3.06 1.43 2dvpA1 PHE 107 HD2 -1.18 0.08 -0.13 -0.04 7.28 6.01 2dvpA1 PHE 107 HE2 -0.27 -0.00 -0.16 -0.04 7.38 6.91 2dvpA1 PHE 107 HZ -0.01 -0.11 -0.12 -0.04 7.32 7.04 2dvpA1 LYS 108 H 0.15 0.60 0.36 -0.55 8.42 8.97 2dvpA1 LYS 108 HA 0.09 0.37 1.07 -0.75 4.32 5.10 2dvpA1 LYS 108 HB2 0.03 0.03 -0.05 -0.04 1.87 1.83 2dvpA1 LYS 108 HB3 0.11 -0.08 0.07 -0.04 1.79 1.84 2dvpA1 LYS 108 HG2 0.06 -0.04 -0.24 -0.04 1.46 1.20 2dvpA1 LYS 108 HG3 -0.01 0.11 0.03 -0.04 1.46 1.54 2dvpA1 LYS 108 HD2 -0.14 -0.07 -0.06 -0.04 1.69 1.37 2dvpA1 LYS 108 HD3 -0.04 -0.05 -0.08 -0.04 1.68 1.47 2dvpA1 LYS 108 HE2 -0.13 0.04 -0.08 -0.04 2.99 2.78 2dvpA1 LYS 108 HE3 -0.25 0.02 -0.07 -0.04 2.99 2.64 2dvpA1 SER 109 H 0.16 0.77 0.37 -0.55 8.46 9.21 2dvpA1 SER 109 HA 0.19 0.19 1.00 -0.75 4.49 5.11 2dvpA1 SER 109 HB2 0.07 -0.12 -0.17 -0.04 3.95 3.69 2dvpA1 SER 109 HB3 0.04 0.12 -0.22 -0.04 3.93 3.84 2dvpA1 VAL 110 H 0.09 0.78 0.35 -0.55 8.24 8.91 2dvpA1 VAL 110 HA 0.03 0.29 1.10 -0.75 4.13 4.80 2dvpA1 VAL 110 HB 0.05 -0.06 0.06 -0.04 2.12 2.13 2dvpA1 VAL 110 HG13 -0.00 0.01 -0.16 -0.04 0.97 0.77 2dvpA1 VAL 110 HG23 0.04 -0.05 -0.17 -0.04 0.95 0.72 2dvpA1 ILE 111 H 0.02 0.70 0.34 -0.55 8.25 8.76 2dvpA1 ILE 111 HA -0.03 0.22 1.07 -0.75 4.18 4.69 2dvpA1 ILE 111 HB -0.02 -0.03 0.07 -0.04 1.89 1.87 2dvpA1 ILE 111 HG12 -0.15 0.03 -0.10 -0.04 1.49 1.24 2dvpA1 ILE 111 HG13 -0.05 -0.15 -0.25 -0.04 1.21 0.72 2dvpA1 ILE 111 HG23 -0.41 0.02 -0.21 -0.04 0.93 0.29 2dvpA1 ILE 111 HD13 -0.08 0.01 -0.32 -0.04 0.88 0.44 2dvpA1 GLY 112 H -0.02 0.72 0.38 -0.55 8.43 8.97 2dvpA1 GLY 112 HA2 -0.10 0.26 0.93 -0.51 4.01 4.59 2dvpA1 GLY 112 HA3 -0.03 -0.04 0.32 -0.51 4.01 3.76 2dvpA1 PHE 113 H -0.05 0.49 0.32 -0.55 8.34 8.56 2dvpA1 PHE 113 HA -0.15 0.24 1.07 -0.75 4.62 5.02 2dvpA1 PHE 113 HB2 -0.45 -0.04 -0.13 -0.04 3.15 2.49 2dvpA1 PHE 113 HB3 -0.15 -0.03 0.09 -0.04 3.06 2.93 2dvpA1 PHE 113 HD2 -0.07 -0.03 -0.15 -0.04 7.28 6.99 2dvpA1 PHE 113 HE2 0.33 -0.01 -0.19 -0.04 7.38 7.47 2dvpA1 PHE 113 HZ 0.26 0.01 -0.11 -0.04 7.32 7.44 2dvpA1 TYR 114 H -0.70 1.10 0.44 -0.55 8.29 8.58 2dvpA1 TYR 114 HA -0.45 0.34 1.21 -0.75 4.56 4.91 2dvpA1 TYR 114 HB2 -0.98 -0.05 -0.05 -0.04 3.06 1.93 2dvpA1 TYR 114 HB3 -2.04 -0.06 0.15 -0.04 2.98 0.99 2dvpA1 TYR 114 HD2 -0.22 -0.05 -0.25 -0.04 7.15 6.59 2dvpA1 TYR 114 HE2 -0.04 -0.01 -0.16 -0.04 6.85 6.60 2dvpA1 ILE 115 H -0.67 0.78 0.27 -0.55 8.25 8.08 2dvpA1 ILE 115 HA -0.18 -0.02 0.63 -0.75 4.18 3.85 2dvpA1 ILE 115 HB -0.42 0.06 -0.16 -0.04 1.89 1.34 2dvpA1 ILE 115 HG12 0.08 0.01 -0.06 -0.04 1.49 1.47 2dvpA1 ILE 115 HG13 0.06 -0.02 0.14 -0.04 1.21 1.35 2dvpA1 ILE 115 HG23 0.33 0.02 -0.13 -0.04 0.93 1.11 2dvpA1 ILE 115 HD13 0.30 0.01 -0.03 -0.04 0.88 1.12 2dvpA1 ASP 116 H -0.06 0.12 0.15 -0.55 8.40 8.07 2dvpA1 ASP 116 HA -0.01 0.02 0.37 -0.75 4.63 4.24 2dvpA1 ASP 116 HB2 0.07 0.15 -0.35 -0.04 2.71 2.54 2dvpA1 ASP 116 HB3 0.03 0.04 0.19 -0.04 2.70 2.92 2dvpA1 GLY 117 H -0.12 0.02 -0.00 -0.55 8.43 7.78 2dvpA1 GLY 117 HA2 0.08 -0.01 0.28 -0.51 4.01 3.85 2dvpA1 GLY 117 HA3 -0.02 0.06 0.36 -0.51 4.01 3.90 2dvpA1 LYS 118 H -1.04 0.06 -0.33 -0.55 8.42 6.55 2dvpA1 LYS 118 HA -0.28 0.05 0.71 -0.75 4.32 4.05 2dvpA1 LYS 118 HB2 -0.15 0.16 -0.37 -0.04 1.87 1.48 2dvpA1 LYS 118 HB3 -0.16 0.14 -0.07 -0.04 1.79 1.66 2dvpA1 LYS 118 HG2 -0.25 -0.03 -0.05 -0.04 1.46 1.09 2dvpA1 LYS 118 HG3 -0.91 0.06 -0.06 -0.04 1.46 0.51 2dvpA1 LYS 118 HD2 -0.23 -0.07 0.15 -0.04 1.69 1.50 2dvpA1 LYS 118 HD3 -0.12 0.07 0.07 -0.04 1.68 1.66 2dvpA1 LYS 118 HE2 -0.04 -0.01 0.02 -0.04 2.99 2.92 2dvpA1 LYS 118 HE3 -0.19 0.00 0.06 -0.04 2.99 2.81 2dvpA1 ALA 119 H -0.38 0.19 0.19 -0.55 8.40 7.85 2dvpA1 ALA 119 HA -0.30 0.37 1.11 -0.75 4.34 4.76 2dvpA1 ALA 119 HB3 -0.06 -0.02 -0.01 -0.04 1.41 1.28 2dvpA1 TYR 120 H -0.12 0.65 0.40 -0.55 8.29 8.67 2dvpA1 TYR 120 HA -0.32 0.13 0.91 -0.75 4.56 4.53 2dvpA1 TYR 120 HB2 -0.57 -0.03 0.02 -0.04 3.06 2.43 2dvpA1 TYR 120 HB3 -0.83 0.03 0.01 -0.04 2.98 2.14 2dvpA1 TYR 120 HD2 -0.11 0.02 -0.09 -0.04 7.15 6.93 2dvpA1 TYR 120 HE2 0.17 0.07 -0.09 -0.04 6.85 6.95 2dvpA1 LYS 121 H -0.43 0.19 0.19 -0.55 8.42 7.82 2dvpA1 LYS 121 HA -0.38 0.41 1.16 -0.75 4.32 4.75 2dvpA1 LYS 121 HB2 -0.20 -0.03 0.09 -0.04 1.87 1.69 2dvpA1 LYS 121 HB3 -0.17 -0.03 -0.03 -0.04 1.79 1.53 2dvpA1 LYS 121 HG2 -0.08 -0.08 -0.06 -0.04 1.46 1.20 2dvpA1 LYS 121 HG3 -0.11 0.10 -0.03 -0.04 1.46 1.38 2dvpA1 LYS 121 HD2 -0.09 -0.01 -0.20 -0.04 1.69 1.34 2dvpA1 LYS 121 HD3 -0.19 -0.10 -0.70 -0.04 1.68 0.65 2dvpA1 LYS 121 HE2 -0.14 0.00 -0.05 -0.04 2.99 2.76 2dvpA1 LYS 121 HE3 -0.08 -0.02 -0.09 -0.04 2.99 2.76 2dvpA1 PHE 122 H -0.15 0.59 0.39 -0.55 8.34 8.62 2dvpA1 PHE 122 HA -0.03 0.15 0.78 -0.75 4.62 4.76 2dvpA1 PHE 122 HB2 -0.12 -0.07 0.00 -0.04 3.15 2.93 2dvpA1 PHE 122 HB3 -0.00 0.03 0.03 -0.04 3.06 3.08 2dvpA1 PHE 122 HD2 -0.24 -0.01 -0.15 -0.04 7.28 6.84 2dvpA1 PHE 122 HE2 -0.34 0.01 -0.12 -0.04 7.38 6.89 2dvpA1 PHE 122 HZ -1.68 0.01 -0.13 -0.04 7.32 5.48 2dvpA1 SER 123 H 0.13 0.31 0.26 -0.55 8.46 8.62 2dvpA1 SER 123 HA 0.06 0.25 1.09 -0.75 4.49 5.13 2dvpA1 SER 123 HB2 0.02 0.02 0.16 -0.04 3.95 4.11 2dvpA1 SER 123 HB3 0.01 -0.05 -0.21 -0.04 3.93 3.65 2dvpA1 GLY 124 H 0.06 0.60 0.43 -0.55 8.43 8.98 2dvpA1 GLY 124 HA2 0.06 0.16 0.63 -0.51 4.01 4.35 2dvpA1 GLY 124 HA3 0.05 0.06 0.36 -0.51 4.01 3.96 2dvpA1 VAL 125 H 0.06 0.33 0.21 -0.55 8.24 8.29 2dvpA1 VAL 125 HA -0.02 0.31 1.21 -0.75 4.13 4.88 2dvpA1 VAL 125 HB -0.05 0.01 0.10 -0.04 2.12 2.14 2dvpA1 VAL 125 HG13 -0.88 0.00 -0.16 -0.04 0.97 -0.11 2dvpA1 VAL 125 HG23 -0.13 -0.03 -0.19 -0.04 0.95 0.57 2dvpA1 THR 126 H -0.01 0.49 0.36 -0.55 8.28 8.57 2dvpA1 THR 126 HA 0.16 0.23 0.96 -0.75 4.39 4.98 2dvpA1 THR 126 HB 0.33 -0.25 0.16 -0.04 4.32 4.52 2dvpA1 THR 126 HG23 0.40 0.03 -0.03 -0.04 1.22 1.58 2dvpA1 TRP 127 H 0.42 0.20 0.22 -0.55 7.97 8.27 2dvpA1 TRP 127 HA 0.27 0.13 0.85 -0.75 4.62 5.11 2dvpA1 TRP 127 HB2 0.08 0.00 0.13 -0.04 3.23 3.39 2dvpA1 TRP 127 HB3 0.09 0.05 0.16 -0.04 3.23 3.49 2dvpA1 TRP 127 HD1 0.06 0.05 0.06 -0.04 7.22 7.35 2dvpA1 TRP 127 HE1 -0.03 0.04 -0.04 -0.04 10.20 10.13 2dvpA1 TRP 127 HE3 0.12 0.05 -0.03 -0.04 7.59 7.68 2dvpA1 TRP 127 HZ2 -0.21 0.01 -0.04 -0.04 7.44 7.15 2dvpA1 TRP 127 HZ3 0.02 -0.01 -0.07 -0.04 7.13 7.03 2dvpA1 TRP 127 HH2 -0.35 0.00 -0.05 -0.04 7.19 6.75 2dvpA1 GLY 128 H 0.35 0.61 0.47 -0.55 8.43 9.31 2dvpA1 GLY 128 HA2 -0.07 0.04 0.50 -0.51 4.01 3.96 2dvpA1 GLY 128 HA3 -0.58 0.05 0.34 -0.51 4.01 3.31 2dvpA1 ARG 129 H -0.53 0.53 0.25 -0.55 8.46 8.17 2dvpA1 ARG 129 HA -0.04 0.15 0.74 -0.75 4.34 4.44 2dvpA1 ARG 129 HB2 -0.05 0.07 -0.05 -0.04 1.90 1.83 2dvpA1 ARG 129 HB3 -0.05 -0.05 -0.18 -0.04 1.80 1.48 2dvpA1 ARG 129 HG2 -0.17 0.04 -0.02 -0.04 1.67 1.47 2dvpA1 ARG 129 HG3 -0.09 0.06 -0.30 -0.04 1.67 1.30 2dvpA1 ARG 129 HD2 -0.04 0.01 -0.09 -0.04 3.22 3.07 2dvpA1 ARG 129 HD3 -0.05 -0.06 -0.12 -0.04 3.22 2.96 2dvpA1 ILE 130 H -0.02 0.63 0.27 -0.55 8.25 8.57 2dvpA1 ILE 130 HA -0.00 0.21 0.83 -0.75 4.18 4.47 2dvpA1 ILE 130 HB -0.00 0.00 0.16 -0.04 1.89 2.01 2dvpA1 ILE 130 HG12 -0.00 0.11 -0.02 -0.04 1.49 1.54 2dvpA1 ILE 130 HG13 -0.02 -0.03 -0.05 -0.04 1.21 1.07 2dvpA1 ILE 130 HG23 0.02 0.07 -0.05 -0.04 0.93 0.93 2dvpA1 ILE 130 HD13 0.01 -0.04 -0.19 -0.04 0.88 0.62 2dvpA1 SER 131 H -0.00 0.58 0.25 -0.55 8.46 8.74 2dvpA1 SER 131 HA -0.02 0.04 0.45 -0.75 4.49 4.20 2dvpA1 SER 131 HB2 0.01 -0.06 0.13 -0.04 3.95 3.99 2dvpA1 SER 131 HB3 -0.01 -0.05 -0.02 -0.04 3.93 3.81 2dvpA1 ASN 132 H 0.00 0.09 0.15 -0.55 8.53 8.22 2dvpA1 ASN 132 HA 0.01 0.21 0.68 -0.75 4.76 4.91 2dvpA1 ASN 132 HB2 0.00 -0.04 0.13 -0.04 2.88 2.94 2dvpA1 ASN 132 HB3 0.01 -0.00 0.00 -0.04 2.79 2.76 2dvpA1 ASN 132 HD21 0.00 -0.01 0.03 -0.04 7.03 7.02 2dvpA1 ASN 132 HD22 0.01 -0.02 0.04 -0.04 7.74 7.72 2dvpA1 GLU 133 H 0.02 0.17 -0.04 -0.55 8.60 8.21 2dvpA1 GLU 133 HA 0.03 0.11 0.51 -0.75 4.29 4.19 2dvpA1 GLU 133 HB2 0.03 -0.01 0.08 -0.04 2.09 2.15 2dvpA1 GLU 133 HB3 0.02 0.05 -0.11 -0.04 1.99 1.90 2dvpA1 GLU 133 HG2 0.02 -0.13 -0.06 -0.04 2.34 2.13 2dvpA1 GLU 133 HG3 0.03 0.15 -0.38 -0.04 2.34 2.09 2dvpA1 LYS 134 H 0.04 0.07 0.07 -0.55 8.42 8.05 2dvpA1 LYS 134 HA 0.07 0.29 0.51 -0.75 4.32 4.43 2dvpA1 LYS 134 HB2 0.07 0.03 -0.01 -0.04 1.87 1.93 2dvpA1 LYS 134 HB3 0.07 -0.06 -0.00 -0.04 1.79 1.76 2dvpA1 LYS 134 HG2 0.04 -0.04 0.09 -0.04 1.46 1.51 2dvpA1 LYS 134 HG3 0.05 0.03 -0.10 -0.04 1.46 1.39 2dvpA1 LYS 134 HD2 0.06 0.01 -0.04 -0.04 1.69 1.68 2dvpA1 LYS 134 HD3 0.05 -0.05 -0.02 -0.04 1.68 1.61 2dvpA1 LYS 134 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 2dvpA1 LYS 134 HE3 0.03 0.01 -0.00 -0.04 2.99 2.98 2dvpA1 ARG 135 H 0.07 0.60 0.38 -0.55 8.46 8.96 2dvpA1 ARG 135 HA 0.05 0.10 0.60 -0.75 4.34 4.33 2dvpA1 ARG 135 HB2 0.06 -0.09 0.08 -0.04 1.90 1.91 2dvpA1 ARG 135 HB3 0.05 -0.05 0.06 -0.04 1.80 1.82 2dvpA1 ARG 135 HG2 0.04 0.09 -0.08 -0.04 1.67 1.67 2dvpA1 ARG 135 HG3 0.04 0.14 -0.33 -0.04 1.67 1.47 2dvpA1 ARG 135 HD2 0.03 -0.09 0.01 -0.04 3.22 3.14 2dvpA1 ARG 135 HD3 0.03 0.00 -0.01 -0.04 3.22 3.20 2dvpA1 GLY 136 H 0.06 0.12 0.03 -0.55 8.43 8.10 2dvpA1 GLY 136 HA2 0.10 0.01 0.28 -0.51 4.01 3.88 2dvpA1 GLY 136 HA3 0.11 0.04 0.03 -0.51 4.01 3.68 2dvpA1 THR 137 H 0.16 0.16 0.18 -0.55 8.28 8.23 2dvpA1 THR 137 HA 0.01 0.19 0.65 -0.75 4.39 4.50 2dvpA1 THR 137 HB -0.12 0.01 0.07 -0.04 4.32 4.25 2dvpA1 THR 137 HG23 0.00 -0.01 -0.11 -0.04 1.22 1.06 2dvpA1 HIS 138 H 0.25 0.54 0.21 -0.55 8.41 8.87 2dvpA1 HIS 138 HA 0.03 0.12 0.73 -0.75 4.63 4.76 2dvpA1 HIS 138 HB2 0.04 0.12 0.08 -0.04 3.26 3.46 2dvpA1 HIS 138 HB3 0.02 -0.19 0.19 -0.04 3.20 3.18 2dvpA1 HIS 138 HD2 0.02 -0.10 0.02 -0.04 6.97 6.86 2dvpA1 HIS 138 HE1 0.02 0.00 -0.07 -0.04 7.75 7.66 2dvpA1 GLY 139 H 0.14 0.04 0.14 -0.55 8.43 8.22 2dvpA1 GLY 139 HA2 0.11 -0.05 0.28 -0.51 4.01 3.85 2dvpA1 GLY 139 HA3 0.04 0.04 0.12 -0.51 4.01 3.69 2dvpA1 PHE 140 H -0.24 0.17 0.17 -0.55 8.34 7.88 2dvpA1 PHE 140 HA -0.07 0.27 0.61 -0.75 4.62 4.67 2dvpA1 PHE 140 HB2 -0.13 0.01 0.14 -0.04 3.15 3.13 2dvpA1 PHE 140 HB3 -0.06 0.08 -0.22 -0.04 3.06 2.82 2dvpA1 PHE 140 HD2 -0.14 0.03 -0.15 -0.04 7.28 6.98 2dvpA1 PHE 140 HE2 -0.07 0.05 -0.19 -0.04 7.38 7.12 2dvpA1 PHE 140 HZ -0.04 0.02 -0.12 -0.04 7.32 7.14 2dvpA1 GLY 141 H -0.22 0.20 0.12 -0.55 8.43 7.99 2dvpA1 GLY 141 HA2 -1.64 0.11 0.31 -0.51 4.01 2.28 2dvpA1 GLY 141 HA3 -0.54 -0.05 0.28 -0.51 4.01 3.19 2dvpA1 TYR 142 H -0.13 0.10 0.15 -0.55 8.29 7.86 2dvpA1 TYR 142 HA 0.12 0.16 0.43 -0.75 4.56 4.51 2dvpA1 TYR 142 HB2 0.24 -0.02 0.02 -0.04 3.06 3.26 2dvpA1 TYR 142 HB3 0.08 0.03 0.07 -0.04 2.98 3.12 2dvpA1 TYR 142 HD2 0.08 -0.01 -0.02 -0.04 7.15 7.17 2dvpA1 TYR 142 HE2 0.04 0.03 -0.05 -0.04 6.85 6.83 2dvpA1 ASP 143 H -0.02 0.37 -0.34 -0.55 8.40 7.85 2dvpA1 ASP 143 HA 0.34 -0.05 0.36 -0.75 4.63 4.52 2dvpA1 ASP 143 HB2 0.00 0.18 -0.09 -0.04 2.71 2.76 2dvpA1 ASP 143 HB3 0.13 -0.04 -0.30 -0.04 2.70 2.45 2dvpA1 PRO 144 HA 0.13 0.18 0.58 -0.51 4.44 4.82 2dvpA1 PRO 144 HB2 0.11 -0.06 -0.07 -0.04 2.28 2.22 2dvpA1 PRO 144 HB3 0.09 0.14 -0.01 -0.04 2.02 2.21 2dvpA1 PRO 144 HG2 0.11 0.02 -0.06 -0.04 2.03 2.06 2dvpA1 PRO 144 HG3 0.09 0.15 -0.11 -0.04 2.03 2.12 2dvpA1 PRO 144 HD2 0.13 0.09 -0.22 -0.04 3.68 3.65 2dvpA1 PRO 144 HD3 0.06 0.06 -0.24 -0.04 3.65 3.49 2dvpA1 ILE 145 H 0.21 0.65 -0.20 -0.55 8.25 8.35 2dvpA1 ILE 145 HA 0.09 0.28 1.01 -0.75 4.18 4.81 2dvpA1 ILE 145 HB 0.09 0.04 0.11 -0.04 1.89 2.09 2dvpA1 ILE 145 HG12 0.26 0.01 0.05 -0.04 1.49 1.77 2dvpA1 ILE 145 HG13 0.16 -0.00 -0.14 -0.04 1.21 1.18 2dvpA1 ILE 145 HG23 0.11 -0.00 -0.25 -0.04 0.93 0.75 2dvpA1 ILE 145 HD13 0.18 -0.01 -0.02 -0.04 0.88 0.99 2dvpA1 PHE 146 H 0.24 0.25 -0.01 -0.55 8.34 8.27 2dvpA1 PHE 146 HA -0.06 0.32 1.01 -0.75 4.62 5.13 2dvpA1 PHE 146 HB2 0.04 -0.02 -0.12 -0.04 3.15 3.01 2dvpA1 PHE 146 HB3 -0.01 -0.09 0.08 -0.04 3.06 2.99 2dvpA1 PHE 146 HD2 -0.78 -0.02 -0.25 -0.04 7.28 6.19 2dvpA1 PHE 146 HE2 -0.26 0.01 -0.36 -0.04 7.38 6.72 2dvpA1 PHE 146 HZ -0.02 0.10 -0.53 -0.04 7.32 6.83 2dvpA1 ILE 147 H -0.53 0.68 0.22 -0.55 8.25 8.08 2dvpA1 ILE 147 HA -0.24 0.24 0.93 -0.75 4.18 4.35 2dvpA1 ILE 147 HB -0.22 -0.06 0.03 -0.04 1.89 1.60 2dvpA1 ILE 147 HG12 -0.05 -0.00 -0.49 -0.04 1.49 0.91 2dvpA1 ILE 147 HG13 -0.10 -0.16 -0.40 -0.04 1.21 0.51 2dvpA1 ILE 147 HG23 -0.09 0.12 -0.42 -0.04 0.93 0.50 2dvpA1 ILE 147 HD13 -0.06 0.01 -0.14 -0.04 0.88 0.65 2dvpA1 PRO 148 HA -0.32 0.11 0.49 -0.51 4.44 4.21 2dvpA1 PRO 148 HB2 0.15 0.16 0.05 -0.04 2.28 2.60 2dvpA1 PRO 148 HB3 0.18 -0.08 0.01 -0.04 2.02 2.09 2dvpA1 PRO 148 HG2 0.09 0.04 -0.04 -0.04 2.03 2.07 2dvpA1 PRO 148 HG3 0.30 -0.03 -0.03 -0.04 2.03 2.23 2dvpA1 PRO 148 HD2 -0.06 0.32 0.16 -0.04 3.68 4.06 2dvpA1 PRO 148 HD3 -0.27 0.05 0.09 -0.04 3.65 3.48 2dvpA1 GLU 149 H 0.08 0.56 0.38 -0.55 8.60 9.07 2dvpA1 GLU 149 HA -0.00 0.01 0.45 -0.75 4.29 3.99 2dvpA1 GLU 149 HB2 0.16 0.08 0.11 -0.04 2.09 2.40 2dvpA1 GLU 149 HB3 0.09 0.01 0.03 -0.04 1.99 2.08 2dvpA1 GLU 149 HG2 0.03 0.01 0.01 -0.04 2.34 2.36 2dvpA1 GLU 149 HG3 0.03 0.01 0.04 -0.04 2.34 2.37 2dvpA1 GLY 150 H 0.01 0.15 0.18 -0.55 8.43 8.22 2dvpA1 GLY 150 HA2 0.02 -0.02 0.33 -0.51 4.01 3.82 2dvpA1 GLY 150 HA3 0.04 0.13 0.55 -0.51 4.01 4.22 2dvpA1 SER 151 H 0.00 0.44 -0.20 -0.55 8.46 8.15 2dvpA1 SER 151 HA 0.02 0.10 0.76 -0.75 4.49 4.62 2dvpA1 SER 151 HB2 0.06 -0.00 -0.10 -0.04 3.95 3.86 2dvpA1 SER 151 HB3 0.02 0.20 -0.07 -0.04 3.93 4.04 2dvpA1 GLU 152 H 0.02 0.05 0.16 -0.55 8.60 8.28 2dvpA1 GLU 152 HA -0.01 0.21 0.79 -0.75 4.29 4.53 2dvpA1 GLU 152 HB2 0.01 -0.03 0.07 -0.04 2.09 2.11 2dvpA1 GLU 152 HB3 0.01 0.00 0.05 -0.04 1.99 2.01 2dvpA1 GLU 152 HG2 0.00 0.03 -0.02 -0.04 2.34 2.32 2dvpA1 GLU 152 HG3 0.01 0.00 -0.21 -0.04 2.34 2.09 2dvpA1 LYS 153 H 0.02 -0.03 0.08 -0.55 8.42 7.94 2dvpA1 LYS 153 HA 0.03 0.12 0.64 -0.75 4.32 4.36 2dvpA1 LYS 153 HB2 0.05 -0.03 0.01 -0.04 1.87 1.86 2dvpA1 LYS 153 HB3 0.06 0.07 -0.05 -0.04 1.79 1.82 2dvpA1 LYS 153 HG2 0.04 0.02 -0.01 -0.04 1.46 1.46 2dvpA1 LYS 153 HG3 0.03 -0.05 -0.09 -0.04 1.46 1.31 2dvpA1 LYS 153 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 2dvpA1 LYS 153 HD3 0.03 -0.04 -0.02 -0.04 1.68 1.62 2dvpA1 LYS 153 HE2 0.03 -0.02 -0.23 -0.04 2.99 2.73 2dvpA1 LYS 153 HE3 0.02 0.11 -0.07 -0.04 2.99 3.01 2dvpA1 THR 154 H 0.05 0.07 0.10 -0.55 8.28 7.96 2dvpA1 THR 154 HA 0.02 0.29 0.58 -0.75 4.39 4.53 2dvpA1 THR 154 HB 0.12 0.14 0.12 -0.04 4.32 4.65 2dvpA1 THR 154 HG23 0.04 0.05 -0.12 -0.04 1.22 1.15 2dvpA1 PHE 155 H 0.22 0.66 0.38 -0.55 8.34 9.06 2dvpA1 PHE 155 HA 0.09 0.04 0.39 -0.75 4.62 4.38 2dvpA1 PHE 155 HB2 0.16 0.11 0.28 -0.04 3.15 3.66 2dvpA1 PHE 155 HB3 0.01 -0.10 -0.03 -0.04 3.06 2.91 2dvpA1 PHE 155 HD2 -0.04 0.00 -0.01 -0.04 7.28 7.20 2dvpA1 PHE 155 HE2 -0.20 -0.00 -0.08 -0.04 7.38 7.06 2dvpA1 PHE 155 HZ 0.20 -0.06 -0.05 -0.04 7.32 7.37 2dvpA1 ALA 156 H 0.20 0.33 -0.49 -0.55 8.40 7.90 2dvpA1 ALA 156 HA 0.15 0.09 0.22 -0.75 4.34 4.04 2dvpA1 ALA 156 HB3 0.13 0.06 -0.26 -0.04 1.41 1.29 2dvpA1 GLU 157 H 0.12 0.40 -0.33 -0.55 8.60 8.25 2dvpA1 GLU 157 HA 0.14 -0.00 0.70 -0.75 4.29 4.38 2dvpA1 GLU 157 HB2 0.07 0.13 0.05 -0.04 2.09 2.30 2dvpA1 GLU 157 HB3 0.05 -0.00 0.10 -0.04 1.99 2.10 2dvpA1 GLU 157 HG2 0.08 -0.03 -0.04 -0.04 2.34 2.31 2dvpA1 GLU 157 HG3 0.09 0.04 -0.25 -0.04 2.34 2.18 2dvpA1 MET 158 H 0.02 0.29 -0.45 -0.55 8.47 7.78 2dvpA1 MET 158 HA -0.12 0.19 0.89 -0.75 4.52 4.72 2dvpA1 MET 158 HB2 -0.04 -0.06 -0.04 -0.04 2.15 1.97 2dvpA1 MET 158 HB3 0.00 0.01 -0.05 -0.04 2.03 1.95 2dvpA1 MET 158 HG2 0.12 0.10 -0.13 -0.04 2.63 2.68 2dvpA1 MET 158 HG3 0.08 0.23 0.07 -0.04 2.56 2.90 2dvpA1 MET 158 HE3 0.15 0.03 -0.24 -0.04 2.10 2.00 2dvpA1 THR 159 H -0.14 0.11 0.14 -0.55 8.28 7.84 2dvpA1 THR 159 HA -0.22 0.21 0.64 -0.75 4.39 4.26 2dvpA1 THR 159 HB -0.04 -0.05 0.17 -0.04 4.32 4.35 2dvpA1 THR 159 HG23 -0.09 0.06 0.04 -0.04 1.22 1.19 2dvpA1 ILE 160 H -0.01 0.22 0.17 -0.55 8.25 8.08 2dvpA1 ILE 160 HA -0.04 0.08 0.38 -0.75 4.18 3.85 2dvpA1 ILE 160 HB -0.00 -0.01 0.15 -0.04 1.89 1.99 2dvpA1 ILE 160 HG12 0.02 -0.02 0.05 -0.04 1.49 1.51 2dvpA1 ILE 160 HG13 0.04 0.02 0.10 -0.04 1.21 1.33 2dvpA1 ILE 160 HG23 -0.00 0.03 -0.16 -0.04 0.93 0.75 2dvpA1 ILE 160 HD13 0.02 0.02 -0.06 -0.04 0.88 0.82 2dvpA1 GLU 161 H -0.02 0.12 -0.04 -0.55 8.60 8.12 2dvpA1 GLU 161 HA 0.01 0.13 0.45 -0.75 4.29 4.13 2dvpA1 GLU 161 HB2 0.00 0.10 -0.00 -0.04 2.09 2.15 2dvpA1 GLU 161 HB3 -0.01 0.06 0.07 -0.04 1.99 2.06 2dvpA1 GLU 161 HG2 -0.01 -0.03 0.04 -0.04 2.34 2.30 2dvpA1 GLU 161 HG3 -0.01 -0.15 -0.05 -0.04 2.34 2.08 2dvpA1 GLU 162 H -0.03 -0.04 -0.50 -0.55 8.60 7.49 2dvpA1 GLU 162 HA 0.01 0.15 0.40 -0.75 4.29 4.09 2dvpA1 GLU 162 HB2 -0.04 -0.13 0.15 -0.04 2.09 2.02 2dvpA1 GLU 162 HB3 -0.00 0.08 -0.05 -0.04 1.99 1.98 2dvpA1 GLU 162 HG2 0.01 0.10 0.00 -0.04 2.34 2.41 2dvpA1 GLU 162 HG3 -0.01 -0.04 -0.01 -0.04 2.34 2.23 2dvpA1 LYS 163 H -0.07 0.81 0.01 -0.55 8.42 8.62 2dvpA1 LYS 163 HA -0.12 0.05 0.52 -0.75 4.32 4.02 2dvpA1 LYS 163 HB2 -0.16 0.16 0.05 -0.04 1.87 1.87 2dvpA1 LYS 163 HB3 -0.18 0.02 0.11 -0.04 1.79 1.69 2dvpA1 LYS 163 HG2 -0.68 -0.16 -0.06 -0.04 1.46 0.53 2dvpA1 LYS 163 HG3 -0.95 0.04 0.06 -0.04 1.46 0.56 2dvpA1 LYS 163 HD2 -0.31 0.12 -0.05 -0.04 1.69 1.41 2dvpA1 LYS 163 HD3 -0.24 0.00 -0.04 -0.04 1.68 1.36 2dvpA1 LYS 163 HE2 -0.50 -0.08 -0.06 -0.04 2.99 2.30 2dvpA1 LYS 163 HE3 -0.95 -0.02 -0.03 -0.04 2.99 1.95 2dvpA1 ASN 164 H -0.06 0.78 -0.13 -0.55 8.53 8.57 2dvpA1 ASN 164 HA -0.11 -0.19 0.27 -0.75 4.76 3.97 2dvpA1 ASN 164 HB2 0.03 0.11 0.14 -0.04 2.88 3.12 2dvpA1 ASN 164 HB3 0.11 0.05 -0.04 -0.04 2.79 2.87 2dvpA1 ASN 164 HD21 0.03 0.19 0.09 -0.04 7.03 7.30 2dvpA1 ASN 164 HD22 0.08 -0.01 -0.05 -0.04 7.74 7.72 2dvpA1 ALA 165 H 0.02 0.31 -0.49 -0.55 8.40 7.69 2dvpA1 ALA 165 HA 0.08 0.06 0.51 -0.75 4.34 4.24 2dvpA1 ALA 165 HB3 0.06 0.04 0.10 -0.04 1.41 1.56 2dvpA1 LEU 166 H 0.03 0.36 -0.26 -0.55 8.37 7.96 2dvpA1 LEU 166 HA 0.13 0.20 0.84 -0.75 4.35 4.76 2dvpA1 LEU 166 HB2 0.19 0.01 0.11 -0.04 1.64 1.90 2dvpA1 LEU 166 HB3 0.28 -0.07 0.03 -0.04 1.64 1.84 2dvpA1 LEU 166 HG 0.10 0.00 -0.19 -0.04 1.64 1.51 2dvpA1 LEU 166 HD13 0.13 -0.02 -0.08 -0.04 0.93 0.93 2dvpA1 LEU 166 HD23 0.11 0.03 -0.04 -0.04 0.89 0.95 2dvpA1 SER 167 H -0.03 0.50 0.13 -0.55 8.46 8.52 2dvpA1 SER 167 HA 0.39 0.11 0.14 -0.75 4.49 4.37 2dvpA1 SER 167 HB2 -0.44 -0.11 0.08 -0.04 3.95 3.44 2dvpA1 SER 167 HB3 -0.52 0.17 0.04 -0.04 3.93 3.58 2dvpA1 HIS 168 H 0.60 0.13 0.06 -0.55 8.41 8.67 2dvpA1 HIS 168 HA 0.04 0.15 0.20 -0.75 4.63 4.27 2dvpA1 HIS 168 HB2 0.03 0.08 -0.26 -0.04 3.26 3.08 2dvpA1 HIS 168 HB3 0.08 0.09 -0.14 -0.04 3.20 3.19 2dvpA1 HIS 168 HD2 0.05 0.10 -0.58 -0.04 6.97 6.50 2dvpA1 HIS 168 HE1 -0.86 0.04 -0.05 -0.04 7.75 6.83 2dvpA1 ARG 169 H -0.78 0.08 -0.18 -0.55 8.46 7.02 2dvpA1 ARG 169 HA -0.21 0.10 0.38 -0.75 4.34 3.85 2dvpA1 ARG 169 HB2 -0.54 -0.02 -0.02 -0.04 1.90 1.29 2dvpA1 ARG 169 HB3 -0.37 -0.01 -0.03 -0.04 1.80 1.35 2dvpA1 ARG 169 HG2 -0.17 0.07 -0.28 -0.04 1.67 1.25 2dvpA1 ARG 169 HG3 -0.14 0.02 -0.09 -0.04 1.67 1.42 2dvpA1 ARG 169 HD2 -0.06 -0.01 -0.08 -0.04 3.22 3.03 2dvpA1 ARG 169 HD3 0.00 0.07 -0.09 -0.04 3.22 3.17 2dvpA1 GLY 170 H -0.23 0.01 -0.33 -0.55 8.43 7.34 2dvpA1 GLY 170 HA2 -0.39 0.02 0.33 -0.51 4.01 3.45 2dvpA1 GLY 170 HA3 -0.17 0.38 0.27 -0.51 4.01 3.97 2dvpA1 LYS 171 H -0.06 0.25 -0.52 -0.55 8.42 7.53 2dvpA1 LYS 171 HA -0.02 0.12 0.39 -0.75 4.32 4.06 2dvpA1 LYS 171 HB2 0.04 -0.09 0.10 -0.04 1.87 1.89 2dvpA1 LYS 171 HB3 0.05 -0.00 0.09 -0.04 1.79 1.89 2dvpA1 LYS 171 HG2 0.07 0.01 -0.02 -0.04 1.46 1.47 2dvpA1 LYS 171 HG3 0.05 0.21 -0.10 -0.04 1.46 1.58 2dvpA1 LYS 171 HD2 0.12 -0.13 -0.17 -0.04 1.69 1.46 2dvpA1 LYS 171 HD3 0.11 -0.07 0.07 -0.04 1.68 1.74 2dvpA1 LYS 171 HE2 0.12 -0.03 0.01 -0.04 2.99 3.05 2dvpA1 LYS 171 HE3 0.14 0.17 -0.12 -0.04 2.99 3.14 2dvpA1 ALA 172 H -0.06 0.35 -0.24 -0.55 8.40 7.91 2dvpA1 ALA 172 HA 0.05 0.15 0.21 -0.75 4.34 4.00 2dvpA1 ALA 172 HB3 0.00 0.01 -0.14 -0.04 1.41 1.24 2dvpA1 LEU 173 H -0.17 0.54 -0.27 -0.55 8.37 7.92 2dvpA1 LEU 173 HA 0.03 0.01 0.33 -0.75 4.35 3.97 2dvpA1 LEU 173 HB2 -0.65 0.13 0.07 -0.04 1.64 1.15 2dvpA1 LEU 173 HB3 -0.73 0.01 -0.09 -0.04 1.64 0.79 2dvpA1 LEU 173 HG -0.16 -0.02 -0.10 -0.04 1.64 1.32 2dvpA1 LEU 173 HD13 -0.23 -0.04 -0.30 -0.04 0.93 0.32 2dvpA1 LEU 173 HD23 0.01 -0.00 -0.08 -0.04 0.89 0.79 2dvpA1 LYS 174 H -0.19 0.48 -0.26 -0.55 8.42 7.89 2dvpA1 LYS 174 HA 0.30 0.04 0.45 -0.75 4.32 4.36 2dvpA1 LYS 174 HB2 0.01 0.08 0.21 -0.04 1.87 2.14 2dvpA1 LYS 174 HB3 0.09 -0.02 -0.03 -0.04 1.79 1.79 2dvpA1 LYS 174 HG2 0.17 -0.02 -0.00 -0.04 1.46 1.57 2dvpA1 LYS 174 HG3 0.42 -0.04 0.02 -0.04 1.46 1.81 2dvpA1 LYS 174 HD2 -0.26 -0.02 0.01 -0.04 1.69 1.39 2dvpA1 LYS 174 HD3 -0.01 0.01 -0.15 -0.04 1.68 1.49 2dvpA1 LYS 174 HE2 0.58 -0.05 -0.05 -0.04 2.99 3.43 2dvpA1 LYS 174 HE3 0.22 0.07 -0.07 -0.04 2.99 3.17 2dvpA1 ALA 175 H 0.03 0.55 -0.13 -0.55 8.40 8.31 2dvpA1 ALA 175 HA 0.07 0.02 0.37 -0.75 4.34 4.04 2dvpA1 ALA 175 HB3 0.15 0.02 0.15 -0.04 1.41 1.70 2dvpA1 PHE 176 H -0.03 0.45 -0.43 -0.55 8.34 7.78 2dvpA1 PHE 176 HA -1.86 0.02 0.43 -0.75 4.62 2.45 2dvpA1 PHE 176 HB2 -0.52 0.02 0.01 -0.04 3.15 2.62 2dvpA1 PHE 176 HB3 -0.26 0.13 0.12 -0.04 3.06 3.01 2dvpA1 PHE 176 HD2 -0.70 -0.03 -0.06 -0.04 7.28 6.44 2dvpA1 PHE 176 HE2 -0.72 -0.01 -0.15 -0.04 7.38 6.46 2dvpA1 PHE 176 HZ -1.10 0.02 -0.16 -0.04 7.32 6.04 2dvpA1 PHE 177 H 0.10 0.64 -0.10 -0.55 8.34 8.42 2dvpA1 PHE 177 HA -0.34 -0.01 0.38 -0.75 4.62 3.90 2dvpA1 PHE 177 HB2 0.13 0.04 0.08 -0.04 3.15 3.36 2dvpA1 PHE 177 HB3 0.03 0.09 0.15 -0.04 3.06 3.28 2dvpA1 PHE 177 HD2 -0.27 -0.02 -0.00 -0.04 7.28 6.95 2dvpA1 PHE 177 HE2 -0.71 0.02 -0.02 -0.04 7.38 6.63 2dvpA1 PHE 177 HZ -0.57 0.03 0.01 -0.04 7.32 6.74 2dvpA1 GLU 178 H -0.04 0.56 -0.24 -0.55 8.60 8.34 2dvpA1 GLU 178 HA -0.33 0.03 0.49 -0.75 4.29 3.73 2dvpA1 GLU 178 HB2 0.01 0.11 0.11 -0.04 2.09 2.28 2dvpA1 GLU 178 HB3 -0.05 -0.05 -0.00 -0.04 1.99 1.85 2dvpA1 GLU 178 HG2 -0.02 0.22 0.03 -0.04 2.34 2.52 2dvpA1 GLU 178 HG3 0.00 -0.06 -0.05 -0.04 2.34 2.19 2dvpA1 TRP 179 H 0.09 0.47 -0.16 -0.55 7.97 7.82 2dvpA1 TRP 179 HA -0.05 0.03 0.52 -0.75 4.62 4.36 2dvpA1 TRP 179 HB2 0.21 0.02 0.11 -0.04 3.23 3.53 2dvpA1 TRP 179 HB3 -0.20 0.15 0.13 -0.04 3.23 3.27 2dvpA1 TRP 179 HD1 0.16 -0.01 -0.00 -0.04 7.22 7.33 2dvpA1 TRP 179 HE1 -0.15 -0.00 -0.05 -0.04 10.20 9.96 2dvpA1 TRP 179 HE3 -0.12 0.12 -0.38 -0.04 7.59 7.17 2dvpA1 TRP 179 HZ2 -1.22 0.03 -0.09 -0.04 7.44 6.11 2dvpA1 TRP 179 HZ3 0.04 -0.01 -0.16 -0.04 7.13 6.96 2dvpA1 TRP 179 HH2 -0.03 0.02 -0.13 -0.04 7.19 7.00 2dvpA1 LEU 180 H 0.01 0.49 -0.25 -0.55 8.37 8.07 2dvpA1 LEU 180 HA -0.08 0.01 0.30 -0.75 4.35 3.82 2dvpA1 LEU 180 HB2 -0.13 0.13 0.13 -0.04 1.64 1.73 2dvpA1 LEU 180 HB3 -0.08 -0.04 -0.10 -0.04 1.64 1.38 2dvpA1 LEU 180 HG -0.31 0.07 -0.08 -0.04 1.64 1.28 2dvpA1 LEU 180 HD13 -0.72 -0.01 -0.16 -0.04 0.93 0.01 2dvpA1 LEU 180 HD23 0.02 -0.02 -0.10 -0.04 0.89 0.75 2dvpA1 LYS 181 H -0.34 0.55 -0.13 -0.55 8.42 7.94 2dvpA1 LYS 181 HA -0.21 -0.03 0.46 -0.75 4.32 3.78 2dvpA1 LYS 181 HB2 -0.28 -0.05 0.10 -0.04 1.87 1.60 2dvpA1 LYS 181 HB3 -0.52 0.06 0.12 -0.04 1.79 1.40 2dvpA1 LYS 181 HG2 -0.41 0.19 0.15 -0.04 1.46 1.35 2dvpA1 LYS 181 HG3 -0.28 -0.01 -0.16 -0.04 1.46 0.97 2dvpA1 LYS 181 HD2 -0.32 -0.03 0.01 -0.04 1.69 1.30 2dvpA1 LYS 181 HD3 -0.35 -0.05 -0.00 -0.04 1.68 1.24 2dvpA1 LYS 181 HE2 -1.21 -0.01 -0.01 -0.04 2.99 1.72 2dvpA1 LYS 181 HE3 -1.02 0.10 -0.13 -0.04 2.99 1.89 2dvpA1 VAL 182 H -0.33 0.29 -0.57 -0.55 8.24 7.08 2dvpA1 VAL 182 HA -0.22 0.09 0.62 -0.75 4.13 3.86 2dvpA1 VAL 182 HB -0.35 0.13 0.11 -0.04 2.12 1.97 2dvpA1 VAL 182 HG13 -0.19 -0.03 0.03 -0.04 0.97 0.74 2dvpA1 VAL 182 HG23 -0.17 0.03 0.01 -0.04 0.95 0.78 2dvpA1 ASN 183 H -0.54 0.25 -0.26 -0.55 8.53 7.43 2dvpA1 ASN 183 HA -0.38 0.20 0.92 -0.75 4.76 4.75 2dvpA1 ASN 183 HB2 -1.94 0.10 -0.00 -0.04 2.88 1.00 2dvpA1 ASN 183 HB3 -0.84 -0.05 0.07 -0.04 2.79 1.93 2dvpA1 ASN 183 HD21 -0.85 -0.07 -0.07 -0.04 7.03 6.00 2dvpA1 ASN 183 HD22 -1.93 0.48 0.03 -0.04 7.74 6.28 2dvpA1 LEU 184 H -0.26 0.40 -0.07 -0.55 8.37 7.90 2dvpA1 LEU 184 HA -0.09 0.16 0.55 -0.75 4.35 4.22 2dvpA1 LEU 184 HB2 -0.06 0.10 0.05 -0.04 1.64 1.69 2dvpA1 LEU 184 HB3 -0.00 -0.04 0.06 -0.04 1.64 1.62 2dvpA1 LEU 184 HG -0.09 -0.04 -0.34 -0.04 1.64 1.13 2dvpA1 LEU 184 HD13 0.19 -0.02 -0.07 -0.04 0.93 1.00 2dvpA1 LEU 184 HD23 0.07 0.10 -0.01 -0.04 0.89 1.02