============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. HIS 5 0.900 7.155 51.392 100.090 -99.200 -91.000 TRP 16 1.040 10.310 74.261 112.520 -99.200 -91.000 TRP6 16 1.020 9.827 73.776 114.784 -99.200 -91.000 TYR 26 0.840 10.157 73.834 120.139 -99.200 -91.000 HIS 28 0.900 16.308 66.143 115.441 -99.200 -91.000 TRP 41 1.040 -3.793 62.253 105.603 -99.200 -91.000 TRP6 41 1.020 -3.056 61.361 103.538 -99.200 -91.000 HIS 45 0.900 -6.822 59.936 104.301 -99.200 -91.000 TYR 53 0.840 17.694 57.870 105.469 -99.200 -91.000 PHE 55 1.000 21.672 56.910 113.196 -99.200 -91.000 PHE 59 1.000 20.110 60.825 125.760 -99.200 -91.000 TYR 67 0.840 8.980 57.094 118.649 -99.200 -91.000 TYR 75 0.840 4.140 51.628 115.848 -99.200 -91.000 PHE 82 1.000 8.861 49.253 114.325 -99.200 -91.000 PHE 91 1.000 19.886 50.519 115.748 -99.200 -91.000 HIS 108 0.900 -0.564 37.672 113.925 -99.200 -91.000 PHE 109 1.000 -1.868 45.129 114.493 -99.200 -91.000 PHE 112 1.000 0.069 52.708 107.287 -99.200 -91.000 TYR 120 0.840 17.988 51.749 104.430 -99.200 -91.000 PHE 130 1.000 28.514 39.584 97.785 -99.200 -91.000 PHE 178 1.000 14.555 56.490 102.534 -99.200 -91.000 TRP 181 1.040 16.610 46.373 94.362 -99.200 -91.000 TRP6 181 1.020 18.267 45.305 93.050 -99.200 -91.000 TYR 185 0.840 11.672 51.904 86.089 -99.200 -91.000 PHE 189 1.000 5.353 64.183 93.603 -99.200 -91.000 PHE 190 1.000 13.486 65.870 94.832 -99.200 -91.000 TRP 195 1.040 9.433 65.477 109.776 -99.200 -91.000 TRP6 195 1.020 8.106 64.360 108.179 -99.200 -91.000 PHE 198 1.000 4.892 66.974 104.288 -99.200 -91.000 PHE 210 1.000 1.939 58.592 92.516 -99.200 -91.000 TYR 211 0.840 -3.592 59.134 92.787 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dtnA1 SER 3 HA 0.08 -0.02 0.16 -0.75 4.49 3.97 2dtnA1 SER 3 HB2 0.20 -0.21 0.18 -0.04 3.95 4.09 2dtnA1 SER 3 HB3 0.10 0.01 0.06 -0.04 3.93 4.05 2dtnA1 THR 4 H 0.32 0.09 0.11 -0.55 8.28 8.26 2dtnA1 THR 4 HA 0.18 0.13 0.65 -0.75 4.39 4.59 2dtnA1 THR 4 HB 0.50 -0.00 0.03 -0.04 4.32 4.80 2dtnA1 THR 4 HG23 0.15 0.00 0.05 -0.04 1.22 1.37 2dtnA1 LEU 5 H 0.31 0.12 -0.04 -0.55 8.37 8.21 2dtnA1 LEU 5 HA 0.02 0.10 0.87 -0.75 4.35 4.59 2dtnA1 LEU 5 HB2 -0.34 -0.01 -0.02 -0.04 1.64 1.23 2dtnA1 LEU 5 HB3 0.06 0.06 0.16 -0.04 1.64 1.87 2dtnA1 LEU 5 HG -0.07 0.05 -0.27 -0.04 1.64 1.32 2dtnA1 LEU 5 HD13 -0.51 -0.03 -0.16 -0.04 0.93 0.19 2dtnA1 LEU 5 HD23 -0.32 -0.00 -0.05 -0.04 0.89 0.48 2dtnA1 LYS 6 H 0.09 0.14 0.03 -0.55 8.42 8.12 2dtnA1 LYS 6 HA 0.09 0.25 0.92 -0.75 4.32 4.83 2dtnA1 LYS 6 HB2 0.10 -0.02 0.09 -0.04 1.87 1.99 2dtnA1 LYS 6 HB3 0.09 -0.03 0.01 -0.04 1.79 1.81 2dtnA1 LYS 6 HG2 0.08 0.06 -0.02 -0.04 1.46 1.54 2dtnA1 LYS 6 HG3 0.10 0.10 -0.30 -0.04 1.46 1.32 2dtnA1 LYS 6 HD2 0.07 -0.06 -0.01 -0.04 1.69 1.65 2dtnA1 LYS 6 HD3 0.07 0.02 -0.01 -0.04 1.68 1.72 2dtnA1 LYS 6 HE2 0.08 -0.05 -0.01 -0.04 2.99 2.97 2dtnA1 LYS 6 HE3 0.06 -0.08 0.00 -0.04 2.99 2.93 2dtnA1 HIS 7 H 0.12 0.06 0.15 -0.55 8.41 8.20 2dtnA1 HIS 7 HA 0.04 0.39 1.18 -0.75 4.63 5.49 2dtnA1 HIS 7 HB2 0.02 0.02 -0.16 -0.04 3.26 3.11 2dtnA1 HIS 7 HB3 0.01 0.05 0.15 -0.04 3.20 3.36 2dtnA1 HIS 7 HD2 0.01 0.20 -0.43 -0.04 6.97 6.70 2dtnA1 HIS 7 HE1 -0.06 -0.08 -0.19 -0.04 7.75 7.37 2dtnA1 LEU 8 H 0.25 0.67 0.31 -0.55 8.37 9.06 2dtnA1 LEU 8 HA -0.01 0.18 1.01 -0.75 4.35 4.78 2dtnA1 LEU 8 HB2 0.01 0.01 -0.02 -0.04 1.64 1.60 2dtnA1 LEU 8 HB3 0.14 0.06 0.16 -0.04 1.64 1.96 2dtnA1 LEU 8 HG 0.08 -0.06 -0.36 -0.04 1.64 1.26 2dtnA1 LEU 8 HD13 -0.09 0.04 -0.05 -0.04 0.93 0.79 2dtnA1 LEU 8 HD23 0.11 -0.01 -0.10 -0.04 0.89 0.85 2dtnA1 ALA 9 H -0.01 0.75 0.42 -0.55 8.40 9.01 2dtnA1 ALA 9 HA 0.15 0.19 1.04 -0.75 4.34 4.97 2dtnA1 ALA 9 HB3 -0.06 -0.02 -0.03 -0.04 1.41 1.26 2dtnA1 ILE 10 H 0.14 0.71 0.38 -0.55 8.25 8.93 2dtnA1 ILE 10 HA -0.00 0.30 1.20 -0.75 4.18 4.92 2dtnA1 ILE 10 HB -0.05 -0.03 0.04 -0.04 1.89 1.80 2dtnA1 ILE 10 HG12 0.01 0.06 -0.21 -0.04 1.49 1.31 2dtnA1 ILE 10 HG13 0.08 -0.03 -0.48 -0.04 1.21 0.74 2dtnA1 ILE 10 HG23 -0.16 -0.03 -0.30 -0.04 0.93 0.40 2dtnA1 ILE 10 HD13 0.19 0.00 -0.16 -0.04 0.88 0.87 2dtnA1 ILE 11 H -0.09 0.87 0.39 -0.55 8.25 8.87 2dtnA1 ILE 11 HA -0.31 0.04 0.89 -0.75 4.18 4.04 2dtnA1 ILE 11 HB -0.05 0.00 0.31 -0.04 1.89 2.11 2dtnA1 ILE 11 HG12 -0.39 -0.06 -0.05 -0.04 1.49 0.95 2dtnA1 ILE 11 HG13 0.09 0.03 -0.10 -0.04 1.21 1.18 2dtnA1 ILE 11 HG23 -0.04 -0.01 -0.12 -0.04 0.93 0.71 2dtnA1 ILE 11 HD13 0.18 0.01 -0.05 -0.04 0.88 0.98 2dtnA1 MET 12 H -0.50 0.28 0.14 -0.55 8.47 7.84 2dtnA1 MET 12 HA -0.78 0.04 0.54 -0.75 4.52 3.57 2dtnA1 MET 12 HB2 -0.83 0.04 0.20 -0.04 2.15 1.51 2dtnA1 MET 12 HB3 -2.52 -0.04 0.00 -0.04 2.03 -0.57 2dtnA1 MET 12 HG2 -2.15 0.03 -0.09 -0.04 2.63 0.38 2dtnA1 MET 12 HG3 -0.75 0.02 0.05 -0.04 2.56 1.83 2dtnA1 MET 12 HE3 -0.27 -0.03 -0.17 -0.04 2.10 1.58 2dtnA1 ASP 13 H -0.08 0.26 0.23 -0.55 8.40 8.27 2dtnA1 ASP 13 HA -0.07 0.07 0.97 -0.75 4.63 4.84 2dtnA1 ASP 13 HB2 -0.07 0.04 -0.25 -0.04 2.71 2.39 2dtnA1 ASP 13 HB3 -0.00 0.47 0.04 -0.04 2.70 3.17 2dtnA1 GLY 14 H 0.03 0.09 0.22 -0.55 8.43 8.22 2dtnA1 GLY 14 HA2 0.09 0.07 0.36 -0.51 4.01 4.01 2dtnA1 GLY 14 HA3 0.12 0.22 0.98 -0.51 4.01 4.82 2dtnA1 ASN 15 H 0.03 0.13 0.07 -0.55 8.53 8.22 2dtnA1 ASN 15 HA 0.05 0.18 0.42 -0.75 4.76 4.64 2dtnA1 ASN 15 HB2 -0.20 -0.04 0.12 -0.04 2.88 2.73 2dtnA1 ASN 15 HB3 -0.37 0.02 -0.21 -0.04 2.79 2.19 2dtnA1 ASN 15 HD21 0.06 0.09 -0.07 -0.04 7.03 7.07 2dtnA1 ASN 15 HD22 0.17 0.03 0.01 -0.04 7.74 7.91 2dtnA1 GLY 16 H -0.06 0.11 0.06 -0.55 8.43 7.99 2dtnA1 GLY 16 HA2 -0.03 0.10 0.52 -0.51 4.01 4.09 2dtnA1 GLY 16 HA3 0.00 0.10 0.35 -0.51 4.01 3.95 2dtnA1 ARG 17 H 0.06 0.01 -0.17 -0.55 8.46 7.81 2dtnA1 ARG 17 HA 0.05 0.08 0.32 -0.75 4.34 4.04 2dtnA1 ARG 17 HB2 0.06 -0.04 0.10 -0.04 1.90 1.98 2dtnA1 ARG 17 HB3 0.10 0.02 0.02 -0.04 1.80 1.91 2dtnA1 ARG 17 HG2 0.07 0.06 -0.05 -0.04 1.67 1.72 2dtnA1 ARG 17 HG3 0.04 -0.00 0.09 -0.04 1.67 1.76 2dtnA1 ARG 17 HD2 0.04 0.05 0.02 -0.04 3.22 3.29 2dtnA1 ARG 17 HD3 0.04 -0.04 0.03 -0.04 3.22 3.21 2dtnA1 TRP 18 H 0.26 0.16 -0.71 -0.55 7.97 7.13 2dtnA1 TRP 18 HA 0.01 0.06 0.43 -0.75 4.62 4.37 2dtnA1 TRP 18 HB2 0.01 0.12 0.18 -0.04 3.23 3.50 2dtnA1 TRP 18 HB3 -0.03 0.09 0.24 -0.04 3.23 3.48 2dtnA1 TRP 18 HD1 0.00 -0.02 -0.02 -0.04 7.22 7.14 2dtnA1 TRP 18 HE1 -0.02 0.04 -0.11 -0.04 10.20 10.08 2dtnA1 TRP 18 HE3 -0.10 -0.07 0.03 -0.04 7.59 7.40 2dtnA1 TRP 18 HZ2 -0.04 0.05 -0.09 -0.04 7.44 7.32 2dtnA1 TRP 18 HZ3 -0.68 0.01 -0.22 -0.04 7.13 6.20 2dtnA1 TRP 18 HH2 -0.33 0.03 -0.06 -0.04 7.19 6.79 2dtnA1 ALA 19 H 0.28 0.37 0.03 -0.55 8.40 8.53 2dtnA1 ALA 19 HA -0.32 0.05 0.27 -0.75 4.34 3.58 2dtnA1 ALA 19 HB3 0.14 -0.02 -0.12 -0.04 1.41 1.36 2dtnA1 LYS 20 H 0.00 0.46 -0.23 -0.55 8.42 8.10 2dtnA1 LYS 20 HA -0.03 0.03 0.38 -0.75 4.32 3.94 2dtnA1 LYS 20 HB2 0.01 -0.05 0.06 -0.04 1.87 1.84 2dtnA1 LYS 20 HB3 0.00 0.12 0.10 -0.04 1.79 1.98 2dtnA1 LYS 20 HG2 -0.01 -0.02 -0.00 -0.04 1.46 1.39 2dtnA1 LYS 20 HG3 0.00 -0.05 -0.01 -0.04 1.46 1.36 2dtnA1 LYS 20 HD2 -0.03 0.08 -0.60 -0.04 1.69 1.10 2dtnA1 LYS 20 HD3 -0.01 -0.02 -0.09 -0.04 1.68 1.52 2dtnA1 LYS 20 HE2 0.01 0.21 0.12 -0.04 2.99 3.29 2dtnA1 LYS 20 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 2dtnA1 LEU 21 H -0.08 0.46 -0.16 -0.55 8.37 8.04 2dtnA1 LEU 21 HA -0.06 0.00 0.40 -0.75 4.35 3.93 2dtnA1 LEU 21 HB2 -0.15 0.13 0.13 -0.04 1.64 1.71 2dtnA1 LEU 21 HB3 -0.07 -0.05 0.12 -0.04 1.64 1.60 2dtnA1 LEU 21 HG -0.00 0.29 0.19 -0.04 1.64 2.08 2dtnA1 LEU 21 HD13 0.05 -0.04 0.01 -0.04 0.93 0.91 2dtnA1 LEU 21 HD23 -0.01 -0.02 0.04 -0.04 0.89 0.86 2dtnA1 LYS 22 H -0.25 0.42 -0.62 -0.55 8.42 7.41 2dtnA1 LYS 22 HA -0.16 0.15 0.84 -0.75 4.32 4.39 2dtnA1 LYS 22 HB2 -0.48 0.01 0.04 -0.04 1.87 1.40 2dtnA1 LYS 22 HB3 -0.25 -0.05 0.13 -0.04 1.79 1.58 2dtnA1 LYS 22 HG2 -0.25 0.03 -0.06 -0.04 1.46 1.14 2dtnA1 LYS 22 HG3 -0.57 0.02 -0.19 -0.04 1.46 0.68 2dtnA1 LYS 22 HD2 -1.26 -0.06 -0.09 -0.04 1.69 0.24 2dtnA1 LYS 22 HD3 -0.27 -0.01 -0.03 -0.04 1.68 1.33 2dtnA1 LYS 22 HE2 -0.08 0.02 -0.05 -0.04 2.99 2.84 2dtnA1 LYS 22 HE3 -0.29 -0.02 -0.08 -0.04 2.99 2.56 2dtnA1 ASN 23 H -0.10 0.57 -0.16 -0.55 8.53 8.29 2dtnA1 ASN 23 HA -0.06 0.01 0.38 -0.75 4.76 4.34 2dtnA1 ASN 23 HB2 -0.06 -0.01 -0.17 -0.04 2.88 2.59 2dtnA1 ASN 23 HB3 -0.06 0.04 0.21 -0.04 2.79 2.93 2dtnA1 ASN 23 HD21 -0.03 -0.04 0.03 -0.04 7.03 6.94 2dtnA1 ASN 23 HD22 -0.04 0.00 0.08 -0.04 7.74 7.74 2dtnA1 LYS 24 H -0.07 0.38 -0.18 -0.55 8.42 7.98 2dtnA1 LYS 24 HA -0.07 0.21 0.87 -0.75 4.32 4.58 2dtnA1 LYS 24 HB2 0.02 -0.07 -0.07 -0.04 1.87 1.71 2dtnA1 LYS 24 HB3 -0.01 -0.18 0.10 -0.04 1.79 1.67 2dtnA1 LYS 24 HG2 -0.15 0.28 -0.42 -0.04 1.46 1.13 2dtnA1 LYS 24 HG3 -0.10 -0.09 -0.07 -0.04 1.46 1.17 2dtnA1 LYS 24 HD2 -0.27 -0.16 0.04 -0.04 1.69 1.26 2dtnA1 LYS 24 HD3 -0.13 0.26 -0.03 -0.04 1.68 1.74 2dtnA1 LYS 24 HE2 -0.12 0.28 0.03 -0.04 2.99 3.14 2dtnA1 LYS 24 HE3 -0.17 -0.11 -0.00 -0.04 2.99 2.68 2dtnA1 ALA 25 H 0.01 0.16 0.13 -0.55 8.40 8.16 2dtnA1 ALA 25 HA 0.04 0.15 0.58 -0.75 4.34 4.36 2dtnA1 ALA 25 HB3 0.06 0.02 0.12 -0.04 1.41 1.57 2dtnA1 ARG 26 H 0.07 0.25 0.20 -0.55 8.46 8.42 2dtnA1 ARG 26 HA 0.09 0.09 0.41 -0.75 4.34 4.17 2dtnA1 ARG 26 HB2 0.07 0.10 0.18 -0.04 1.90 2.20 2dtnA1 ARG 26 HB3 0.10 0.01 0.13 -0.04 1.80 2.00 2dtnA1 ARG 26 HG2 0.18 -0.04 -0.13 -0.04 1.67 1.64 2dtnA1 ARG 26 HG3 0.06 -0.07 0.10 -0.04 1.67 1.71 2dtnA1 ARG 26 HD2 0.14 0.03 -0.02 -0.04 3.22 3.32 2dtnA1 ARG 26 HD3 0.24 -0.00 -0.00 -0.04 3.22 3.41 2dtnA1 ALA 27 H 0.13 0.11 -0.25 -0.55 8.40 7.85 2dtnA1 ALA 27 HA 0.23 0.06 0.40 -0.75 4.34 4.27 2dtnA1 ALA 27 HB3 0.13 0.04 0.03 -0.04 1.41 1.57 2dtnA1 TYR 28 H 0.27 0.37 -0.30 -0.55 8.29 8.08 2dtnA1 TYR 28 HA 0.13 0.08 0.45 -0.75 4.56 4.47 2dtnA1 TYR 28 HB2 0.08 -0.05 0.12 -0.04 3.06 3.17 2dtnA1 TYR 28 HB3 0.10 0.20 0.13 -0.04 2.98 3.37 2dtnA1 TYR 28 HD2 0.05 -0.01 -0.01 -0.04 7.15 7.13 2dtnA1 TYR 28 HE2 0.01 0.05 -0.03 -0.04 6.85 6.83 2dtnA1 GLY 29 H 0.22 0.30 -0.19 -0.55 8.43 8.22 2dtnA1 GLY 29 HA2 0.42 0.08 0.49 -0.51 4.01 4.49 2dtnA1 GLY 29 HA3 0.27 0.15 0.35 -0.51 4.01 4.27 2dtnA1 HIS 30 H 0.09 0.41 -0.11 -0.55 8.41 8.25 2dtnA1 HIS 30 HA 0.04 -0.01 0.43 -0.75 4.63 4.33 2dtnA1 HIS 30 HB2 0.05 0.10 0.11 -0.04 3.26 3.48 2dtnA1 HIS 30 HB3 0.01 0.03 0.05 -0.04 3.20 3.24 2dtnA1 HIS 30 HD2 0.05 -0.00 -0.11 -0.04 6.97 6.86 2dtnA1 HIS 30 HE1 -0.02 0.01 0.05 -0.04 7.75 7.75 2dtnA1 LYS 31 H 0.07 0.27 -0.59 -0.55 8.42 7.62 2dtnA1 LYS 31 HA 0.06 0.09 0.59 -0.75 4.32 4.30 2dtnA1 LYS 31 HB2 0.04 0.15 0.15 -0.04 1.87 2.17 2dtnA1 LYS 31 HB3 0.06 -0.00 0.02 -0.04 1.79 1.83 2dtnA1 LYS 31 HG2 0.14 0.37 0.10 -0.04 1.46 2.03 2dtnA1 LYS 31 HG3 0.14 -0.03 0.00 -0.04 1.46 1.53 2dtnA1 LYS 31 HD2 0.08 -0.03 -0.08 -0.04 1.69 1.61 2dtnA1 LYS 31 HD3 0.10 -0.03 -0.04 -0.04 1.68 1.67 2dtnA1 LYS 31 HE2 0.08 -0.00 -0.01 -0.04 2.99 3.02 2dtnA1 LYS 31 HE3 0.09 0.01 -0.01 -0.04 2.99 3.04 2dtnA1 LYS 32 H -0.19 0.37 -0.00 -0.55 8.42 8.04 2dtnA1 LYS 32 HA -0.18 0.08 0.50 -0.75 4.32 3.97 2dtnA1 LYS 32 HB2 -0.69 0.06 0.20 -0.04 1.87 1.40 2dtnA1 LYS 32 HB3 -0.73 0.02 0.01 -0.04 1.79 1.04 2dtnA1 LYS 32 HG2 -0.35 0.01 0.01 -0.04 1.46 1.09 2dtnA1 LYS 32 HG3 -0.24 0.02 0.06 -0.04 1.46 1.27 2dtnA1 LYS 32 HD2 -0.14 -0.07 -0.07 -0.04 1.69 1.37 2dtnA1 LYS 32 HD3 -0.46 0.09 0.05 -0.04 1.68 1.32 2dtnA1 LYS 32 HE2 0.14 0.01 -0.01 -0.04 2.99 3.09 2dtnA1 LYS 32 HE3 0.02 0.01 -0.01 -0.04 2.99 2.98 2dtnA1 GLY 33 H -0.11 0.38 -0.29 -0.55 8.43 7.87 2dtnA1 GLY 33 HA2 -0.04 0.04 0.28 -0.51 4.01 3.77 2dtnA1 GLY 33 HA3 0.25 0.01 0.21 -0.51 4.01 3.97 2dtnA1 VAL 34 H 0.07 0.42 -0.24 -0.55 8.24 7.94 2dtnA1 VAL 34 HA 0.11 0.00 0.36 -0.75 4.13 3.85 2dtnA1 VAL 34 HB 0.05 0.16 0.17 -0.04 2.12 2.46 2dtnA1 VAL 34 HG13 0.13 -0.01 -0.10 -0.04 0.97 0.95 2dtnA1 VAL 34 HG23 -0.06 0.05 0.09 -0.04 0.95 0.98 2dtnA1 LYS 35 H -0.01 0.34 -0.42 -0.55 8.42 7.78 2dtnA1 LYS 35 HA 0.03 0.02 0.44 -0.75 4.32 4.05 2dtnA1 LYS 35 HB2 -0.10 0.15 0.22 -0.04 1.87 2.10 2dtnA1 LYS 35 HB3 -0.06 -0.02 -0.00 -0.04 1.79 1.66 2dtnA1 LYS 35 HG2 0.00 0.11 0.06 -0.04 1.46 1.59 2dtnA1 LYS 35 HG3 -0.02 -0.03 0.02 -0.04 1.46 1.39 2dtnA1 LYS 35 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 2dtnA1 LYS 35 HD3 0.02 -0.03 0.03 -0.04 1.68 1.67 2dtnA1 LYS 35 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.95 2dtnA1 LYS 35 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 2dtnA1 THR 36 H -0.16 0.61 -0.03 -0.55 8.28 8.15 2dtnA1 THR 36 HA -0.23 0.00 0.39 -0.75 4.39 3.80 2dtnA1 THR 36 HB -0.78 0.03 0.08 -0.04 4.32 3.61 2dtnA1 THR 36 HG23 -0.94 0.02 -0.03 -0.04 1.22 0.24 2dtnA1 LEU 37 H 0.21 0.47 -0.38 -0.55 8.37 8.12 2dtnA1 LEU 37 HA 0.48 -0.03 0.30 -0.75 4.35 4.35 2dtnA1 LEU 37 HB2 0.38 -0.03 0.05 -0.04 1.64 2.00 2dtnA1 LEU 37 HB3 0.21 0.28 0.15 -0.04 1.64 2.23 2dtnA1 LEU 37 HG 0.24 -0.04 -0.05 -0.04 1.64 1.76 2dtnA1 LEU 37 HD13 0.09 -0.02 -0.06 -0.04 0.93 0.89 2dtnA1 LEU 37 HD23 0.22 0.01 -0.33 -0.04 0.89 0.75 2dtnA1 LYS 38 H 0.11 0.45 -0.12 -0.55 8.42 8.31 2dtnA1 LYS 38 HA 0.08 0.01 0.39 -0.75 4.32 4.04 2dtnA1 LYS 38 HB2 0.08 -0.01 0.13 -0.04 1.87 2.02 2dtnA1 LYS 38 HB3 0.04 0.11 0.18 -0.04 1.79 2.07 2dtnA1 LYS 38 HG2 0.01 -0.00 -0.14 -0.04 1.46 1.29 2dtnA1 LYS 38 HG3 -0.00 -0.02 0.02 -0.04 1.46 1.42 2dtnA1 LYS 38 HD2 -0.03 -0.00 -0.01 -0.04 1.69 1.61 2dtnA1 LYS 38 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 2dtnA1 LYS 38 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 2dtnA1 LYS 38 HE3 0.02 0.02 0.01 -0.04 2.99 2.99 2dtnA1 ASP 39 H 0.02 0.60 -0.07 -0.55 8.40 8.40 2dtnA1 ASP 39 HA 0.04 -0.01 0.37 -0.75 4.63 4.27 2dtnA1 ASP 39 HB2 -0.08 0.12 0.19 -0.04 2.71 2.91 2dtnA1 ASP 39 HB3 -0.05 -0.08 -0.01 -0.04 2.70 2.52 2dtnA1 ILE 40 H 0.07 0.78 -0.16 -0.55 8.25 8.39 2dtnA1 ILE 40 HA 0.09 -0.04 0.38 -0.75 4.18 3.86 2dtnA1 ILE 40 HB 0.27 0.11 0.07 -0.04 1.89 2.29 2dtnA1 ILE 40 HG12 -0.07 0.22 -0.05 -0.04 1.49 1.54 2dtnA1 ILE 40 HG13 0.20 -0.08 -0.15 -0.04 1.21 1.14 2dtnA1 ILE 40 HG23 0.26 -0.02 -0.21 -0.04 0.93 0.92 2dtnA1 ILE 40 HD13 -0.14 -0.03 -0.23 -0.04 0.88 0.44 2dtnA1 THR 41 H 0.19 0.62 -0.08 -0.55 8.28 8.46 2dtnA1 THR 41 HA 0.33 0.03 0.36 -0.75 4.39 4.35 2dtnA1 THR 41 HB 0.35 -0.01 -0.00 -0.04 4.32 4.61 2dtnA1 THR 41 HG23 0.21 0.15 0.01 -0.04 1.22 1.56 2dtnA1 ILE 42 H 0.11 0.58 -0.10 -0.55 8.25 8.29 2dtnA1 ILE 42 HA 0.01 0.07 0.38 -0.75 4.18 3.88 2dtnA1 ILE 42 HB 0.07 0.07 0.11 -0.04 1.89 2.10 2dtnA1 ILE 42 HG12 -0.00 0.01 0.02 -0.04 1.49 1.48 2dtnA1 ILE 42 HG13 0.03 0.13 0.07 -0.04 1.21 1.41 2dtnA1 ILE 42 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.73 2dtnA1 ILE 42 HD13 -0.00 -0.03 -0.05 -0.04 0.88 0.76 2dtnA1 TRP 43 H 0.26 0.53 -0.14 -0.55 7.97 8.07 2dtnA1 TRP 43 HA 0.06 -0.01 0.35 -0.75 4.62 4.27 2dtnA1 TRP 43 HB2 -0.01 0.03 0.13 -0.04 3.23 3.34 2dtnA1 TRP 43 HB3 -0.00 0.09 0.15 -0.04 3.23 3.43 2dtnA1 TRP 43 HD1 0.01 -0.04 -0.02 -0.04 7.22 7.13 2dtnA1 TRP 43 HE1 -0.21 -0.04 -0.08 -0.04 10.20 9.82 2dtnA1 TRP 43 HE3 -0.03 0.08 -0.24 -0.04 7.59 7.36 2dtnA1 TRP 43 HZ2 -0.41 -0.04 -0.07 -0.04 7.44 6.89 2dtnA1 TRP 43 HZ3 -0.07 0.03 -0.12 -0.04 7.13 6.93 2dtnA1 TRP 43 HH2 -0.17 0.02 -0.10 -0.04 7.19 6.90 2dtnA1 CYS 44 H 0.36 0.53 -0.20 -0.55 8.50 8.64 2dtnA1 CYS 44 HA 0.03 0.00 0.28 -0.75 4.58 4.13 2dtnA1 CYS 44 HB2 0.06 0.12 0.10 -0.04 2.97 3.21 2dtnA1 CYS 44 HB3 0.00 -0.01 -0.09 -0.04 2.97 2.83 2dtnA1 ALA 45 H -0.48 0.60 -0.17 -0.55 8.40 7.81 2dtnA1 ALA 45 HA -1.20 0.05 0.40 -0.75 4.34 2.84 2dtnA1 ALA 45 HB3 -0.25 0.02 0.08 -0.04 1.41 1.22 2dtnA1 ASN 46 H -0.30 0.59 -0.22 -0.55 8.53 8.06 2dtnA1 ASN 46 HA -0.29 0.04 0.52 -0.75 4.76 4.28 2dtnA1 ASN 46 HB2 -0.39 0.12 0.13 -0.04 2.88 2.70 2dtnA1 ASN 46 HB3 -0.47 -0.12 0.10 -0.04 2.79 2.26 2dtnA1 ASN 46 HD21 -0.09 -0.07 -0.03 -0.04 7.03 6.79 2dtnA1 ASN 46 HD22 -0.14 -0.07 -0.04 -0.04 7.74 7.45 2dtnA1 HIS 47 H -0.40 0.40 -0.49 -0.55 8.41 7.37 2dtnA1 HIS 47 HA -0.34 0.15 0.94 -0.75 4.63 4.62 2dtnA1 HIS 47 HB2 -0.99 0.03 0.04 -0.04 3.26 2.30 2dtnA1 HIS 47 HB3 -0.54 -0.06 0.15 -0.04 3.20 2.70 2dtnA1 HIS 47 HD2 -0.34 -0.01 0.00 -0.04 6.97 6.58 2dtnA1 HIS 47 HE1 -0.58 -0.10 -0.06 -0.04 7.75 6.98 2dtnA1 LYS 48 H -0.21 0.25 -0.32 -0.55 8.42 7.57 2dtnA1 LYS 48 HA -0.08 0.09 0.31 -0.75 4.32 3.89 2dtnA1 LYS 48 HB2 -0.08 -0.06 -0.11 -0.04 1.87 1.58 2dtnA1 LYS 48 HB3 -0.03 0.07 0.06 -0.04 1.79 1.85 2dtnA1 LYS 48 HG2 0.01 0.02 0.07 -0.04 1.46 1.52 2dtnA1 LYS 48 HG3 -0.02 0.02 0.03 -0.04 1.46 1.45 2dtnA1 LYS 48 HD2 -0.03 -0.04 0.00 -0.04 1.69 1.58 2dtnA1 LYS 48 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.65 2dtnA1 LYS 48 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 2dtnA1 LYS 48 HE3 -0.00 0.02 0.02 -0.04 2.99 2.98 2dtnA1 LEU 49 H -0.14 0.29 0.00 -0.55 8.37 7.98 2dtnA1 LEU 49 HA 0.08 0.18 0.87 -0.75 4.35 4.73 2dtnA1 LEU 49 HB2 -0.05 0.11 -0.01 -0.04 1.64 1.64 2dtnA1 LEU 49 HB3 0.22 -0.07 -0.16 -0.04 1.64 1.59 2dtnA1 LEU 49 HG 0.09 0.10 -0.06 -0.04 1.64 1.74 2dtnA1 LEU 49 HD13 0.22 -0.05 -0.07 -0.04 0.93 0.99 2dtnA1 LEU 49 HD23 0.11 -0.00 -0.05 -0.04 0.89 0.90 2dtnA1 GLU 50 H 0.12 0.23 0.31 -0.55 8.60 8.71 2dtnA1 GLU 50 HA 0.18 0.40 0.81 -0.75 4.29 4.93 2dtnA1 GLU 50 HB2 0.05 -0.04 0.10 -0.04 2.09 2.16 2dtnA1 GLU 50 HB3 0.05 -0.03 0.07 -0.04 1.99 2.03 2dtnA1 GLU 50 HG2 0.08 0.10 0.00 -0.04 2.34 2.47 2dtnA1 GLU 50 HG3 0.08 0.02 0.17 -0.04 2.34 2.57 2dtnA1 CYS 51 H 0.09 0.48 0.27 -0.55 8.50 8.78 2dtnA1 CYS 51 HA -0.18 0.32 0.96 -0.75 4.58 4.92 2dtnA1 CYS 51 HB2 -0.25 0.06 -0.20 -0.04 2.97 2.54 2dtnA1 CYS 51 HB3 -0.65 -0.09 0.02 -0.04 2.97 2.20 2dtnA1 LEU 52 H -0.14 0.61 0.32 -0.55 8.37 8.61 2dtnA1 LEU 52 HA 0.19 0.31 1.00 -0.75 4.35 5.09 2dtnA1 LEU 52 HB2 0.44 0.05 -0.08 -0.04 1.64 2.01 2dtnA1 LEU 52 HB3 0.24 0.01 0.16 -0.04 1.64 2.01 2dtnA1 LEU 52 HG 0.20 -0.08 -0.33 -0.04 1.64 1.39 2dtnA1 LEU 52 HD13 0.21 0.03 -0.09 -0.04 0.93 1.05 2dtnA1 LEU 52 HD23 0.34 -0.01 -0.15 -0.04 0.89 1.04 2dtnA1 THR 53 H 0.21 0.63 0.36 -0.55 8.28 8.94 2dtnA1 THR 53 HA 0.08 0.31 1.19 -0.75 4.39 5.22 2dtnA1 THR 53 HB 0.20 -0.06 0.07 -0.04 4.32 4.48 2dtnA1 THR 53 HG23 0.07 -0.04 -0.24 -0.04 1.22 0.97 2dtnA1 LEU 54 H 0.10 0.80 0.40 -0.55 8.37 9.13 2dtnA1 LEU 54 HA 0.01 0.25 1.12 -0.75 4.35 4.98 2dtnA1 LEU 54 HB2 0.06 -0.03 0.15 -0.04 1.64 1.79 2dtnA1 LEU 54 HB3 -0.07 -0.02 -0.02 -0.04 1.64 1.49 2dtnA1 LEU 54 HG 0.13 0.06 -0.28 -0.04 1.64 1.50 2dtnA1 LEU 54 HD13 0.17 0.00 -0.09 -0.04 0.93 0.97 2dtnA1 LEU 54 HD23 0.06 0.02 -0.13 -0.04 0.89 0.80 2dtnA1 TYR 55 H -0.21 0.59 0.34 -0.55 8.29 8.45 2dtnA1 TYR 55 HA -0.26 -0.02 0.69 -0.75 4.56 4.21 2dtnA1 TYR 55 HB2 -1.83 0.06 0.12 -0.04 3.06 1.37 2dtnA1 TYR 55 HB3 -0.62 -0.07 0.32 -0.04 2.98 2.57 2dtnA1 TYR 55 HD2 -0.30 -0.00 0.05 -0.04 7.15 6.85 2dtnA1 TYR 55 HE2 0.07 0.11 -0.01 -0.04 6.85 6.97 2dtnA1 ALA 56 H 0.15 0.32 0.41 -0.55 8.40 8.73 2dtnA1 ALA 56 HA -0.12 0.14 0.85 -0.75 4.34 4.45 2dtnA1 ALA 56 HB3 0.04 0.05 0.05 -0.04 1.41 1.51 2dtnA1 PHE 57 H 0.18 0.55 0.23 -0.55 8.34 8.75 2dtnA1 PHE 57 HA -0.16 0.23 0.47 -0.75 4.62 4.40 2dtnA1 PHE 57 HB2 -0.03 0.19 -0.10 -0.04 3.15 3.17 2dtnA1 PHE 57 HB3 0.09 -0.12 0.11 -0.04 3.06 3.10 2dtnA1 PHE 57 HD2 0.10 0.02 0.10 -0.04 7.28 7.46 2dtnA1 PHE 57 HE2 0.08 0.04 0.08 -0.04 7.38 7.54 2dtnA1 PHE 57 HZ 0.04 0.03 0.05 -0.04 7.32 7.40 2dtnA1 GLU 68 HA 0.04 0.02 0.26 -0.75 4.29 3.86 2dtnA1 GLU 68 HB2 0.01 0.07 0.09 -0.04 2.09 2.21 2dtnA1 GLU 68 HB3 0.03 -0.01 0.09 -0.04 1.99 2.06 2dtnA1 GLU 68 HG2 0.04 -0.05 -0.28 -0.04 2.34 2.00 2dtnA1 GLU 68 HG3 0.01 -0.00 0.02 -0.04 2.34 2.33 2dtnA1 VAL 69 H 0.05 0.30 0.18 -0.55 8.24 8.22 2dtnA1 VAL 69 HA 0.03 0.02 0.54 -0.75 4.13 3.97 2dtnA1 VAL 69 HB 0.07 0.06 0.14 -0.04 2.12 2.35 2dtnA1 VAL 69 HG13 0.10 0.00 0.92 -0.04 0.97 1.95 2dtnA1 VAL 69 HG23 0.06 0.02 0.11 -0.04 0.95 1.10 2dtnA1 ASP 70 H 0.07 0.22 -0.35 -0.55 8.40 7.80 2dtnA1 ASP 70 HA 0.06 0.07 0.47 -0.75 4.63 4.48 2dtnA1 ASP 70 HB2 0.08 0.05 -0.00 -0.04 2.71 2.80 2dtnA1 ASP 70 HB3 0.06 0.01 0.06 -0.04 2.70 2.79 2dtnA1 PHE 71 H 0.18 0.48 -0.27 -0.55 8.34 8.17 2dtnA1 PHE 71 HA -0.01 0.13 0.62 -0.75 4.62 4.61 2dtnA1 PHE 71 HB2 -0.01 0.01 0.08 -0.04 3.15 3.19 2dtnA1 PHE 71 HB3 -0.02 0.21 0.17 -0.04 3.06 3.39 2dtnA1 PHE 71 HD2 -0.02 0.02 -0.08 -0.04 7.28 7.16 2dtnA1 PHE 71 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.31 2dtnA1 PHE 71 HZ 0.00 0.02 -0.02 -0.04 7.32 7.28 2dtnA1 LEU 72 H 0.07 0.32 -0.05 -0.55 8.37 8.16 2dtnA1 LEU 72 HA -0.23 0.08 0.49 -0.75 4.35 3.94 2dtnA1 LEU 72 HB2 -0.03 0.03 0.06 -0.04 1.64 1.67 2dtnA1 LEU 72 HB3 -0.12 0.09 -0.04 -0.04 1.64 1.54 2dtnA1 LEU 72 HG -0.24 -0.01 -0.15 -0.04 1.64 1.20 2dtnA1 LEU 72 HD13 -0.16 -0.01 0.07 -0.04 0.93 0.79 2dtnA1 LEU 72 HD23 -0.34 0.01 -0.04 -0.04 0.89 0.48 2dtnA1 MET 73 H -0.07 0.38 -0.30 -0.55 8.47 7.94 2dtnA1 MET 73 HA -0.16 0.07 0.48 -0.75 4.52 4.16 2dtnA1 MET 73 HB2 -0.01 0.15 0.07 -0.04 2.15 2.31 2dtnA1 MET 73 HB3 -0.06 -0.11 0.13 -0.04 2.03 1.95 2dtnA1 MET 73 HG2 0.07 -0.02 0.05 -0.04 2.63 2.69 2dtnA1 MET 73 HG3 0.08 0.23 0.12 -0.04 2.56 2.95 2dtnA1 MET 73 HE3 0.10 0.06 -0.02 -0.04 2.10 2.20 2dtnA1 LYS 74 H -0.22 0.27 -0.67 -0.55 8.42 7.25 2dtnA1 LYS 74 HA -0.12 0.08 0.62 -0.75 4.32 4.14 2dtnA1 LYS 74 HB2 -0.13 0.10 0.15 -0.04 1.87 1.95 2dtnA1 LYS 74 HB3 -0.38 0.17 0.13 -0.04 1.79 1.67 2dtnA1 LYS 74 HG2 -0.12 0.00 -0.04 -0.04 1.46 1.27 2dtnA1 LYS 74 HG3 -0.08 -0.04 0.07 -0.04 1.46 1.37 2dtnA1 LYS 74 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 2dtnA1 LYS 74 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 2dtnA1 LYS 74 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.96 2dtnA1 LYS 74 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.90 2dtnA1 MET 75 H -0.39 0.30 -0.06 -0.55 8.47 7.78 2dtnA1 MET 75 HA -0.18 0.09 0.47 -0.75 4.52 4.14 2dtnA1 MET 75 HB2 -0.24 0.09 0.16 -0.04 2.15 2.12 2dtnA1 MET 75 HB3 -0.13 0.00 0.05 -0.04 2.03 1.90 2dtnA1 MET 75 HG2 -1.08 0.20 0.10 -0.04 2.63 1.80 2dtnA1 MET 75 HG3 -0.27 -0.03 0.02 -0.04 2.56 2.24 2dtnA1 MET 75 HE3 0.07 -0.00 -0.00 -0.04 2.10 2.12 2dtnA1 LEU 76 H -0.16 0.37 -0.23 -0.55 8.37 7.80 2dtnA1 LEU 76 HA -0.03 0.07 0.39 -0.75 4.35 4.03 2dtnA1 LEU 76 HB2 -0.16 0.05 0.16 -0.04 1.64 1.64 2dtnA1 LEU 76 HB3 -0.14 0.04 -0.06 -0.04 1.64 1.44 2dtnA1 LEU 76 HG -0.15 0.01 0.01 -0.04 1.64 1.47 2dtnA1 LEU 76 HD13 -0.19 -0.01 -0.05 -0.04 0.93 0.64 2dtnA1 LEU 76 HD23 -0.04 0.00 -0.03 -0.04 0.89 0.78 2dtnA1 LYS 77 H -0.10 0.34 -0.27 -0.55 8.42 7.83 2dtnA1 LYS 77 HA -0.06 0.04 0.36 -0.75 4.32 3.89 2dtnA1 LYS 77 HB2 -0.06 0.02 0.05 -0.04 1.87 1.84 2dtnA1 LYS 77 HB3 -0.08 0.00 0.13 -0.04 1.79 1.80 2dtnA1 LYS 77 HG2 -0.07 -0.08 0.08 -0.04 1.46 1.35 2dtnA1 LYS 77 HG3 -0.08 0.32 0.14 -0.04 1.46 1.80 2dtnA1 LYS 77 HD2 -0.05 -0.01 -0.05 -0.04 1.69 1.54 2dtnA1 LYS 77 HD3 -0.05 0.02 -0.48 -0.04 1.68 1.12 2dtnA1 LYS 77 HE2 -0.04 0.02 -0.07 -0.04 2.99 2.86 2dtnA1 LYS 77 HE3 -0.04 -0.08 -0.07 -0.04 2.99 2.76 2dtnA1 LYS 78 H -0.06 0.37 -0.41 -0.55 8.42 7.78 2dtnA1 LYS 78 HA -0.04 0.07 0.52 -0.75 4.32 4.12 2dtnA1 LYS 78 HB2 -0.05 0.04 0.11 -0.04 1.87 1.93 2dtnA1 LYS 78 HB3 -0.03 0.05 0.14 -0.04 1.79 1.91 2dtnA1 LYS 78 HG2 -0.01 -0.01 -0.10 -0.04 1.46 1.30 2dtnA1 LYS 78 HG3 -0.02 -0.01 0.07 -0.04 1.46 1.46 2dtnA1 LYS 78 HD2 -0.00 0.00 -0.00 -0.04 1.69 1.64 2dtnA1 LYS 78 HD3 -0.02 -0.00 0.00 -0.04 1.68 1.62 2dtnA1 LYS 78 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 2dtnA1 LYS 78 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2dtnA1 TYR 79 H 0.08 0.57 -0.17 -0.55 8.29 8.21 2dtnA1 TYR 79 HA -0.03 -0.01 0.43 -0.75 4.56 4.20 2dtnA1 TYR 79 HB2 -0.04 -0.02 0.13 -0.04 3.06 3.08 2dtnA1 TYR 79 HB3 -0.06 0.14 0.33 -0.04 2.98 3.34 2dtnA1 TYR 79 HD2 -0.02 0.00 -0.04 -0.04 7.15 7.05 2dtnA1 TYR 79 HE2 0.05 0.02 -0.08 -0.04 6.85 6.80 2dtnA1 LEU 80 H 0.06 0.84 0.04 -0.55 8.37 8.77 2dtnA1 LEU 80 HA -0.30 0.02 0.33 -0.75 4.35 3.64 2dtnA1 LEU 80 HB2 -0.10 0.03 0.02 -0.04 1.64 1.54 2dtnA1 LEU 80 HB3 -0.25 0.01 -0.04 -0.04 1.64 1.32 2dtnA1 LEU 80 HG 0.17 0.10 0.01 -0.04 1.64 1.88 2dtnA1 LEU 80 HD13 -0.07 -0.04 -0.17 -0.04 0.93 0.61 2dtnA1 LEU 80 HD23 -0.18 -0.00 -0.07 -0.04 0.89 0.60 2dtnA1 LYS 81 H -0.10 0.28 -0.64 -0.55 8.42 7.41 2dtnA1 LYS 81 HA -0.09 0.04 0.53 -0.75 4.32 4.05 2dtnA1 LYS 81 HB2 -0.06 0.10 0.23 -0.04 1.87 2.11 2dtnA1 LYS 81 HB3 -0.05 -0.06 0.04 -0.04 1.79 1.68 2dtnA1 LYS 81 HG2 -0.05 -0.05 0.05 -0.04 1.46 1.37 2dtnA1 LYS 81 HG3 -0.07 0.08 0.08 -0.04 1.46 1.51 2dtnA1 LYS 81 HD2 -0.04 -0.07 -0.02 -0.04 1.69 1.51 2dtnA1 LYS 81 HD3 -0.04 -0.02 -0.06 -0.04 1.68 1.52 2dtnA1 LYS 81 HE2 -0.03 0.02 0.01 -0.04 2.99 2.94 2dtnA1 LYS 81 HE3 -0.03 -0.00 0.01 -0.04 2.99 2.92 2dtnA1 ASP 82 H -0.13 0.55 -0.03 -0.55 8.40 8.25 2dtnA1 ASP 82 HA -0.06 -0.00 0.42 -0.75 4.63 4.23 2dtnA1 ASP 82 HB2 -0.20 0.13 0.26 -0.04 2.71 2.86 2dtnA1 ASP 82 HB3 -0.08 -0.07 0.05 -0.04 2.70 2.55 2dtnA1 GLU 83 H -0.32 0.56 -0.07 -0.55 8.60 8.22 2dtnA1 GLU 83 HA -0.10 0.04 0.60 -0.75 4.29 4.07 2dtnA1 GLU 83 HB2 -0.26 0.07 -0.02 -0.04 2.09 1.84 2dtnA1 GLU 83 HB3 -0.20 -0.04 0.08 -0.04 1.99 1.79 2dtnA1 GLU 83 HG2 -0.56 0.07 0.02 -0.04 2.34 1.82 2dtnA1 GLU 83 HG3 -0.46 -0.02 -0.04 -0.04 2.34 1.78 2dtnA1 ARG 84 H -0.07 0.37 -0.57 -0.55 8.46 7.64 2dtnA1 ARG 84 HA 0.06 0.03 0.38 -0.75 4.34 4.05 2dtnA1 ARG 84 HB2 -0.07 0.13 0.23 -0.04 1.90 2.15 2dtnA1 ARG 84 HB3 -0.02 0.04 0.11 -0.04 1.80 1.88 2dtnA1 ARG 84 HG2 0.01 -0.02 -0.10 -0.04 1.67 1.51 2dtnA1 ARG 84 HG3 -0.04 -0.02 0.11 -0.04 1.67 1.69 2dtnA1 ARG 84 HD2 -0.06 -0.00 0.04 -0.04 3.22 3.16 2dtnA1 ARG 84 HD3 -0.03 -0.01 0.02 -0.04 3.22 3.16 2dtnA1 SER 85 H 0.00 0.22 -0.36 -0.55 8.46 7.78 2dtnA1 SER 85 HA 0.04 0.08 0.45 -0.75 4.49 4.31 2dtnA1 SER 85 HB2 -0.01 0.00 0.09 -0.04 3.95 3.99 2dtnA1 SER 85 HB3 0.01 -0.00 0.02 -0.04 3.93 3.91 2dtnA1 THR 86 H -0.02 0.14 -0.08 -0.55 8.28 7.78 2dtnA1 THR 86 HA -0.03 0.02 0.36 -0.75 4.39 3.98 2dtnA1 THR 86 HB -0.07 -0.05 0.12 -0.04 4.32 4.28 2dtnA1 THR 86 HG23 -0.24 0.09 -0.01 -0.04 1.22 1.03 2dtnA1 TYR 87 H 0.17 0.34 -0.47 -0.55 8.29 7.79 2dtnA1 TYR 87 HA 0.05 0.06 0.52 -0.75 4.56 4.44 2dtnA1 TYR 87 HB2 0.06 0.07 0.20 -0.04 3.06 3.35 2dtnA1 TYR 87 HB3 0.17 0.21 0.06 -0.04 2.98 3.37 2dtnA1 TYR 87 HD2 0.04 0.19 -0.14 -0.04 7.15 7.20 2dtnA1 TYR 87 HE2 0.04 -0.04 -0.13 -0.04 6.85 6.69 2dtnA1 LEU 88 H 0.25 0.34 0.12 -0.55 8.37 8.54 2dtnA1 LEU 88 HA 0.37 0.04 0.39 -0.75 4.35 4.40 2dtnA1 LEU 88 HB2 0.12 0.03 0.18 -0.04 1.64 1.93 2dtnA1 LEU 88 HB3 0.20 -0.03 0.09 -0.04 1.64 1.86 2dtnA1 LEU 88 HG 0.20 0.04 0.19 -0.04 1.64 2.03 2dtnA1 LEU 88 HD13 0.08 -0.04 0.03 -0.04 0.93 0.96 2dtnA1 LEU 88 HD23 0.27 -0.01 0.10 -0.04 0.89 1.20 2dtnA1 ASP 89 H 0.03 0.54 -0.37 -0.55 8.40 8.06 2dtnA1 ASP 89 HA -0.02 -0.01 0.40 -0.75 4.63 4.25 2dtnA1 ASP 89 HB2 -0.01 0.08 0.12 -0.04 2.71 2.85 2dtnA1 ASP 89 HB3 -0.03 -0.01 -0.02 -0.04 2.70 2.60 2dtnA1 ASN 90 H -0.06 0.37 -0.03 -0.55 8.53 8.26 2dtnA1 ASN 90 HA -0.09 0.03 0.48 -0.75 4.76 4.43 2dtnA1 ASN 90 HB2 -0.04 0.11 0.11 -0.04 2.88 3.03 2dtnA1 ASN 90 HB3 -0.04 -0.02 0.11 -0.04 2.79 2.81 2dtnA1 ASN 90 HD21 -0.04 -0.14 0.05 -0.04 7.03 6.86 2dtnA1 ASN 90 HD22 -0.05 0.46 0.20 -0.04 7.74 8.30 2dtnA1 ASN 91 H -0.34 0.23 -0.84 -0.55 8.53 7.04 2dtnA1 ASN 91 HA -1.92 -0.00 0.25 -0.75 4.76 2.33 2dtnA1 ASN 91 HB2 -0.23 0.19 0.07 -0.04 2.88 2.87 2dtnA1 ASN 91 HB3 -0.45 -0.13 0.18 -0.04 2.79 2.36 2dtnA1 ASN 91 HD21 -0.08 -0.06 -0.01 -0.04 7.03 6.84 2dtnA1 ASN 91 HD22 -0.10 -0.01 -0.07 -0.04 7.74 7.51 2dtnA1 ILE 92 H -0.10 0.34 -0.09 -0.55 8.25 7.85 2dtnA1 ILE 92 HA 0.17 0.33 1.03 -0.75 4.18 4.95 2dtnA1 ILE 92 HB 0.24 -0.13 0.06 -0.04 1.89 2.02 2dtnA1 ILE 92 HG12 0.47 0.11 -0.15 -0.04 1.49 1.88 2dtnA1 ILE 92 HG13 0.09 0.01 -0.36 -0.04 1.21 0.91 2dtnA1 ILE 92 HG23 0.13 0.01 -0.24 -0.04 0.93 0.79 2dtnA1 ILE 92 HD13 0.21 -0.03 -0.13 -0.04 0.88 0.88 2dtnA1 ARG 93 H 0.15 0.56 0.37 -0.55 8.46 8.99 2dtnA1 ARG 93 HA 0.26 0.09 0.60 -0.75 4.34 4.54 2dtnA1 ARG 93 HB2 0.13 0.35 0.19 -0.04 1.90 2.53 2dtnA1 ARG 93 HB3 0.00 -0.12 0.19 -0.04 1.80 1.83 2dtnA1 ARG 93 HG2 -0.06 -0.12 -0.37 -0.04 1.67 1.08 2dtnA1 ARG 93 HG3 -0.02 0.02 -0.13 -0.04 1.67 1.50 2dtnA1 ARG 93 HD2 -0.01 0.20 -0.08 -0.04 3.22 3.29 2dtnA1 ARG 93 HD3 -0.04 -0.11 -0.08 -0.04 3.22 2.94 2dtnA1 PHE 94 H 0.13 0.18 0.22 -0.55 8.34 8.31 2dtnA1 PHE 94 HA -0.01 0.24 0.90 -0.75 4.62 5.00 2dtnA1 PHE 94 HB2 -0.77 0.00 0.01 -0.04 3.15 2.35 2dtnA1 PHE 94 HB3 -0.29 0.09 -0.02 -0.04 3.06 2.80 2dtnA1 PHE 94 HD2 -0.07 0.04 -0.21 -0.04 7.28 7.01 2dtnA1 PHE 94 HE2 0.02 -0.07 -0.09 -0.04 7.38 7.19 2dtnA1 PHE 94 HZ 0.01 -0.10 -0.12 -0.04 7.32 7.07 2dtnA1 ARG 95 H -0.82 0.46 0.34 -0.55 8.46 7.88 2dtnA1 ARG 95 HA -0.51 0.10 0.68 -0.75 4.34 3.86 2dtnA1 ARG 95 HB2 -0.22 0.14 -0.34 -0.04 1.90 1.43 2dtnA1 ARG 95 HB3 -0.26 -0.07 -0.11 -0.04 1.80 1.32 2dtnA1 ARG 95 HG2 -0.17 -0.10 -0.21 -0.04 1.67 1.15 2dtnA1 ARG 95 HG3 -0.19 -0.04 0.07 -0.04 1.67 1.46 2dtnA1 ARG 95 HD2 -0.12 0.05 -0.08 -0.04 3.22 3.04 2dtnA1 ARG 95 HD3 -0.13 -0.02 -0.15 -0.04 3.22 2.88 2dtnA1 ALA 96 H -0.31 0.28 0.15 -0.55 8.40 7.97 2dtnA1 ALA 96 HA -0.18 0.21 1.11 -0.75 4.34 4.73 2dtnA1 ALA 96 HB3 0.02 -0.01 0.00 -0.04 1.41 1.39 2dtnA1 ILE 97 H -0.02 0.44 0.29 -0.55 8.25 8.40 2dtnA1 ILE 97 HA 0.02 0.25 0.89 -0.75 4.18 4.60 2dtnA1 ILE 97 HB -0.01 -0.14 0.04 -0.04 1.89 1.73 2dtnA1 ILE 97 HG12 -0.14 0.10 -0.14 -0.04 1.49 1.27 2dtnA1 ILE 97 HG13 -0.41 -0.12 -0.24 -0.04 1.21 0.40 2dtnA1 ILE 97 HG23 -0.10 0.06 -0.34 -0.04 0.93 0.52 2dtnA1 ILE 97 HD13 -0.46 -0.00 -0.18 -0.04 0.88 0.20 2dtnA1 GLY 98 H 0.19 0.12 0.19 -0.55 8.43 8.38 2dtnA1 GLY 98 HA2 0.30 -0.19 0.34 -0.51 4.01 3.95 2dtnA1 GLY 98 HA3 0.23 0.47 0.72 -0.51 4.01 4.92 2dtnA1 ASP 99 H -0.06 0.64 0.26 -0.55 8.40 8.69 2dtnA1 ASP 99 HA -0.06 0.09 0.71 -0.75 4.63 4.62 2dtnA1 ASP 99 HB2 -0.11 -0.03 0.18 -0.04 2.71 2.71 2dtnA1 ASP 99 HB3 -0.19 0.04 0.31 -0.04 2.70 2.82 2dtnA1 LEU 100 H -0.01 0.35 0.14 -0.55 8.37 8.30 2dtnA1 LEU 100 HA -0.09 0.09 0.38 -0.75 4.35 3.97 2dtnA1 LEU 100 HB2 0.08 0.04 0.06 -0.04 1.64 1.78 2dtnA1 LEU 100 HB3 0.23 -0.02 0.06 -0.04 1.64 1.87 2dtnA1 LEU 100 HG 0.11 0.12 -0.12 -0.04 1.64 1.72 2dtnA1 LEU 100 HD13 0.10 0.03 -0.03 -0.04 0.93 0.99 2dtnA1 LEU 100 HD23 0.42 -0.01 -0.19 -0.04 0.89 1.07 2dtnA1 GLU 101 H -0.06 0.06 -0.22 -0.55 8.60 7.84 2dtnA1 GLU 101 HA 0.00 0.12 0.36 -0.75 4.29 4.02 2dtnA1 GLU 101 HB2 -0.02 0.02 0.08 -0.04 2.09 2.13 2dtnA1 GLU 101 HB3 -0.06 -0.04 -0.01 -0.04 1.99 1.85 2dtnA1 GLU 101 HG2 -0.02 0.03 0.06 -0.04 2.34 2.37 2dtnA1 GLU 101 HG3 -0.01 0.03 0.05 -0.04 2.34 2.36 2dtnA1 GLY 102 H -0.26 0.26 -0.53 -0.55 8.43 7.36 2dtnA1 GLY 102 HA2 -0.06 0.12 0.58 -0.51 4.01 4.14 2dtnA1 GLY 102 HA3 -0.19 -0.03 0.29 -0.51 4.01 3.57 2dtnA1 PHE 103 H -0.04 0.51 -0.36 -0.55 8.34 7.90 2dtnA1 PHE 103 HA 0.05 0.08 0.80 -0.75 4.62 4.80 2dtnA1 PHE 103 HB2 0.05 0.22 0.11 -0.04 3.15 3.48 2dtnA1 PHE 103 HB3 0.04 -0.16 0.11 -0.04 3.06 3.01 2dtnA1 PHE 103 HD2 0.08 0.02 0.00 -0.04 7.28 7.34 2dtnA1 PHE 103 HE2 0.19 -0.00 -0.14 -0.04 7.38 7.39 2dtnA1 PHE 103 HZ 0.21 -0.17 -0.40 -0.04 7.32 6.92 2dtnA1 SER 104 H 0.19 0.04 0.17 -0.55 8.46 8.32 2dtnA1 SER 104 HA 0.08 0.17 0.46 -0.75 4.49 4.45 2dtnA1 SER 104 HB2 0.04 0.00 0.15 -0.04 3.95 4.11 2dtnA1 SER 104 HB3 0.06 0.10 0.16 -0.04 3.93 4.21 2dtnA1 LYS 105 H 0.05 0.19 0.18 -0.55 8.42 8.28 2dtnA1 LYS 105 HA 0.05 0.16 0.37 -0.75 4.32 4.15 2dtnA1 LYS 105 HB2 0.02 -0.03 0.07 -0.04 1.87 1.90 2dtnA1 LYS 105 HB3 0.02 0.08 0.05 -0.04 1.79 1.90 2dtnA1 LYS 105 HG2 0.03 -0.06 0.14 -0.04 1.46 1.53 2dtnA1 LYS 105 HG3 0.02 0.05 0.05 -0.04 1.46 1.55 2dtnA1 LYS 105 HD2 0.03 0.04 0.02 -0.04 1.69 1.73 2dtnA1 LYS 105 HD3 0.04 0.02 -0.02 -0.04 1.68 1.68 2dtnA1 LYS 105 HE2 0.03 0.07 0.01 -0.04 2.99 3.06 2dtnA1 LYS 105 HE3 0.03 -0.03 0.04 -0.04 2.99 2.99 2dtnA1 GLU 106 H 0.02 0.05 -0.14 -0.55 8.60 7.99 2dtnA1 GLU 106 HA 0.00 0.14 0.36 -0.75 4.29 4.04 2dtnA1 GLU 106 HB2 0.00 0.04 0.08 -0.04 2.09 2.17 2dtnA1 GLU 106 HB3 -0.00 -0.08 0.05 -0.04 1.99 1.92 2dtnA1 GLU 106 HG2 -0.02 0.02 -0.04 -0.04 2.34 2.26 2dtnA1 GLU 106 HG3 -0.02 0.01 -0.26 -0.04 2.34 2.02 2dtnA1 LEU 107 H 0.01 0.06 -0.33 -0.55 8.37 7.57 2dtnA1 LEU 107 HA -0.06 0.10 0.56 -0.75 4.35 4.21 2dtnA1 LEU 107 HB2 -0.09 0.08 0.12 -0.04 1.64 1.70 2dtnA1 LEU 107 HB3 -0.03 0.01 0.16 -0.04 1.64 1.74 2dtnA1 LEU 107 HG -0.36 0.05 -0.27 -0.04 1.64 1.01 2dtnA1 LEU 107 HD13 -0.19 0.00 0.01 -0.04 0.93 0.71 2dtnA1 LEU 107 HD23 -0.62 -0.01 0.06 -0.04 0.89 0.28 2dtnA1 ARG 108 H 0.08 0.63 -0.02 -0.55 8.46 8.60 2dtnA1 ARG 108 HA 0.12 -0.00 0.36 -0.75 4.34 4.07 2dtnA1 ARG 108 HB2 0.21 0.08 0.04 -0.04 1.90 2.19 2dtnA1 ARG 108 HB3 0.09 0.07 0.01 -0.04 1.80 1.93 2dtnA1 ARG 108 HG2 0.07 0.01 -0.12 -0.04 1.67 1.59 2dtnA1 ARG 108 HG3 0.13 -0.07 0.05 -0.04 1.67 1.73 2dtnA1 ARG 108 HD2 0.06 -0.03 -0.11 -0.04 3.22 3.10 2dtnA1 ARG 108 HD3 0.10 0.07 -0.29 -0.04 3.22 3.06 2dtnA1 ASP 109 H 0.02 0.20 -0.85 -0.55 8.40 7.23 2dtnA1 ASP 109 HA 0.02 0.10 0.62 -0.75 4.63 4.61 2dtnA1 ASP 109 HB2 0.01 0.13 0.10 -0.04 2.71 2.90 2dtnA1 ASP 109 HB3 0.00 -0.03 -0.04 -0.04 2.70 2.59 2dtnA1 THR 110 H -0.01 0.32 -0.00 -0.55 8.28 8.04 2dtnA1 THR 110 HA -0.04 0.08 0.51 -0.75 4.39 4.19 2dtnA1 THR 110 HB -0.06 0.01 0.21 -0.04 4.32 4.44 2dtnA1 THR 110 HG23 -0.09 0.01 -0.07 -0.04 1.22 1.03 2dtnA1 ILE 111 H 0.00 0.49 -0.14 -0.55 8.25 8.06 2dtnA1 ILE 111 HA 0.06 0.06 0.35 -0.75 4.18 3.90 2dtnA1 ILE 111 HB 0.10 0.06 0.07 -0.04 1.89 2.08 2dtnA1 ILE 111 HG12 0.09 -0.01 -0.06 -0.04 1.49 1.46 2dtnA1 ILE 111 HG13 -0.02 0.09 0.00 -0.04 1.21 1.24 2dtnA1 ILE 111 HG23 0.30 0.01 -0.18 -0.04 0.93 1.01 2dtnA1 ILE 111 HD13 -0.03 -0.03 -0.12 -0.04 0.88 0.66 2dtnA1 LEU 112 H 0.05 0.45 -0.12 -0.55 8.37 8.21 2dtnA1 LEU 112 HA 0.04 0.03 0.37 -0.75 4.35 4.04 2dtnA1 LEU 112 HB2 0.02 0.06 0.16 -0.04 1.64 1.85 2dtnA1 LEU 112 HB3 0.01 -0.01 0.04 -0.04 1.64 1.64 2dtnA1 LEU 112 HG 0.05 0.08 0.14 -0.04 1.64 1.87 2dtnA1 LEU 112 HD13 0.02 -0.02 0.00 -0.04 0.93 0.90 2dtnA1 LEU 112 HD23 0.02 -0.01 0.05 -0.04 0.89 0.90 2dtnA1 GLN 113 H 0.01 0.21 -0.84 -0.55 8.47 7.30 2dtnA1 GLN 113 HA -0.02 0.02 0.48 -0.75 4.36 4.09 2dtnA1 GLN 113 HB2 -0.03 0.15 0.28 -0.04 2.15 2.52 2dtnA1 GLN 113 HB3 -0.04 -0.04 0.04 -0.04 2.02 1.94 2dtnA1 GLN 113 HG2 -0.01 0.07 0.07 -0.04 2.40 2.49 2dtnA1 GLN 113 HG3 -0.02 -0.08 0.02 -0.04 2.39 2.27 2dtnA1 GLN 113 HE21 -0.01 -0.02 -0.00 -0.04 6.97 6.89 2dtnA1 GLN 113 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.62 2dtnA1 LEU 114 H -0.05 0.71 0.16 -0.55 8.37 8.63 2dtnA1 LEU 114 HA -0.10 -0.00 0.36 -0.75 4.35 3.85 2dtnA1 LEU 114 HB2 -0.25 0.01 0.14 -0.04 1.64 1.49 2dtnA1 LEU 114 HB3 -0.26 0.02 0.10 -0.04 1.64 1.46 2dtnA1 LEU 114 HG -0.52 0.01 -0.11 -0.04 1.64 0.98 2dtnA1 LEU 114 HD13 -0.30 0.00 0.08 -0.04 0.93 0.67 2dtnA1 LEU 114 HD23 -1.36 -0.02 -0.05 -0.04 0.89 -0.58 2dtnA1 GLU 115 H 0.10 0.52 -0.49 -0.55 8.60 8.19 2dtnA1 GLU 115 HA 0.12 0.17 0.42 -0.75 4.29 4.25 2dtnA1 GLU 115 HB2 0.04 0.04 0.11 -0.04 2.09 2.24 2dtnA1 GLU 115 HB3 -0.02 -0.01 -0.03 -0.04 1.99 1.89 2dtnA1 GLU 115 HG2 -0.16 0.17 -0.01 -0.04 2.34 2.30 2dtnA1 GLU 115 HG3 0.15 -0.03 -0.13 -0.04 2.34 2.30 2dtnA1 ASN 116 H -0.02 0.47 -0.03 -0.55 8.53 8.40 2dtnA1 ASN 116 HA -0.11 0.03 0.54 -0.75 4.76 4.46 2dtnA1 ASN 116 HB2 -0.04 0.12 0.24 -0.04 2.88 3.16 2dtnA1 ASN 116 HB3 -0.05 0.04 0.16 -0.04 2.79 2.90 2dtnA1 ASN 116 HD21 -0.05 -0.04 0.00 -0.04 7.03 6.90 2dtnA1 ASN 116 HD22 -0.05 0.01 -0.05 -0.04 7.74 7.61 2dtnA1 ASP 117 H -0.06 0.57 -0.13 -0.55 8.40 8.24 2dtnA1 ASP 117 HA -0.09 0.05 0.53 -0.75 4.63 4.36 2dtnA1 ASP 117 HB2 -0.04 0.06 0.04 -0.04 2.71 2.73 2dtnA1 ASP 117 HB3 -0.02 -0.04 0.15 -0.04 2.70 2.74 2dtnA1 THR 118 H -0.14 0.29 -0.59 -0.55 8.28 7.29 2dtnA1 THR 118 HA -0.57 0.14 0.90 -0.75 4.39 4.10 2dtnA1 THR 118 HB 0.23 0.07 0.21 -0.04 4.32 4.79 2dtnA1 THR 118 HG23 0.09 -0.01 -0.08 -0.04 1.22 1.17 2dtnA1 ARG 119 H -0.27 0.20 -0.03 -0.55 8.46 7.81 2dtnA1 ARG 119 HA -0.15 0.10 0.35 -0.75 4.34 3.88 2dtnA1 ARG 119 HB2 -0.19 -0.03 0.09 -0.04 1.90 1.73 2dtnA1 ARG 119 HB3 -0.20 0.06 0.22 -0.04 1.80 1.83 2dtnA1 ARG 119 HG2 -0.53 0.21 0.13 -0.04 1.67 1.44 2dtnA1 ARG 119 HG3 -0.85 -0.00 -0.21 -0.04 1.67 0.57 2dtnA1 ARG 119 HD2 -0.32 -0.05 -0.04 -0.04 3.22 2.77 2dtnA1 ARG 119 HD3 -0.19 -0.01 -0.01 -0.04 3.22 2.97 2dtnA1 HIS 120 H -0.50 0.06 -0.41 -0.55 8.41 7.01 2dtnA1 HIS 120 HA -0.09 0.09 0.40 -0.75 4.63 4.28 2dtnA1 HIS 120 HB2 -0.33 0.02 -0.03 -0.04 3.26 2.89 2dtnA1 HIS 120 HB3 -0.07 -0.02 0.01 -0.04 3.20 3.08 2dtnA1 HIS 120 HD2 -0.13 0.03 -0.02 -0.04 6.97 6.80 2dtnA1 HIS 120 HE1 -0.04 -0.03 -0.02 -0.04 7.75 7.62 2dtnA1 PHE 121 H -0.42 0.33 -0.28 -0.55 8.34 7.41 2dtnA1 PHE 121 HA 0.07 -0.00 0.44 -0.75 4.62 4.37 2dtnA1 PHE 121 HB2 0.06 -0.00 0.01 -0.04 3.15 3.17 2dtnA1 PHE 121 HB3 0.08 0.27 -0.03 -0.04 3.06 3.34 2dtnA1 PHE 121 HD2 0.09 0.05 -0.37 -0.04 7.28 7.01 2dtnA1 PHE 121 HE2 0.08 -0.04 -0.03 -0.04 7.38 7.34 2dtnA1 PHE 121 HZ 0.07 -0.02 0.11 -0.04 7.32 7.44 2dtnA1 LYS 122 H 0.16 0.25 0.26 -0.55 8.42 8.54 2dtnA1 LYS 122 HA 0.08 0.19 0.83 -0.75 4.32 4.66 2dtnA1 LYS 122 HB2 0.05 -0.04 0.16 -0.04 1.87 1.99 2dtnA1 LYS 122 HB3 0.06 0.05 0.00 -0.04 1.79 1.86 2dtnA1 LYS 122 HG2 0.09 0.19 0.23 -0.04 1.46 1.93 2dtnA1 LYS 122 HG3 0.07 -0.05 0.19 -0.04 1.46 1.62 2dtnA1 LYS 122 HD2 0.04 -0.04 0.07 -0.04 1.69 1.72 2dtnA1 LYS 122 HD3 0.06 0.02 0.06 -0.04 1.68 1.78 2dtnA1 LYS 122 HE2 0.05 0.03 0.07 -0.04 2.99 3.10 2dtnA1 LYS 122 HE3 0.04 -0.03 0.06 -0.04 2.99 3.02 2dtnA1 ASP 123 H 0.12 0.14 -0.14 -0.55 8.40 7.98 2dtnA1 ASP 123 HA 0.08 0.10 0.71 -0.75 4.63 4.77 2dtnA1 ASP 123 HB2 0.10 -0.03 -0.03 -0.04 2.71 2.71 2dtnA1 ASP 123 HB3 0.09 0.06 -0.03 -0.04 2.70 2.79 2dtnA1 PHE 124 H 0.18 0.14 0.18 -0.55 8.34 8.29 2dtnA1 PHE 124 HA 0.03 0.34 0.99 -0.75 4.62 5.23 2dtnA1 PHE 124 HB2 0.01 0.15 0.03 -0.04 3.15 3.30 2dtnA1 PHE 124 HB3 0.02 -0.03 0.15 -0.04 3.06 3.16 2dtnA1 PHE 124 HD2 0.03 0.21 -0.17 -0.04 7.28 7.31 2dtnA1 PHE 124 HE2 0.07 -0.09 -0.27 -0.04 7.38 7.05 2dtnA1 PHE 124 HZ 0.11 -0.13 -0.10 -0.04 7.32 7.16 2dtnA1 THR 125 H -0.35 0.71 0.28 -0.55 8.28 8.36 2dtnA1 THR 125 HA -0.29 0.21 1.17 -0.75 4.39 4.73 2dtnA1 THR 125 HB -0.21 -0.08 0.12 -0.04 4.32 4.10 2dtnA1 THR 125 HG23 -0.15 -0.01 -0.29 -0.04 1.22 0.73 2dtnA1 GLN 126 H -0.18 0.73 0.27 -0.55 8.47 8.75 2dtnA1 GLN 126 HA -0.16 0.17 1.00 -0.75 4.36 4.61 2dtnA1 GLN 126 HB2 -0.00 0.02 -0.03 -0.04 2.15 2.09 2dtnA1 GLN 126 HB3 0.25 -0.01 0.11 -0.04 2.02 2.33 2dtnA1 GLN 126 HG2 0.15 0.09 -0.08 -0.04 2.40 2.52 2dtnA1 GLN 126 HG3 0.22 -0.04 -0.04 -0.04 2.39 2.50 2dtnA1 GLN 126 HE21 0.63 -0.07 -0.13 -0.04 6.97 7.36 2dtnA1 GLN 126 HE22 0.46 0.02 -0.25 -0.04 7.69 7.87 2dtnA1 VAL 127 H -0.03 0.95 0.42 -0.55 8.24 9.04 2dtnA1 VAL 127 HA -0.17 0.36 1.10 -0.75 4.13 4.66 2dtnA1 VAL 127 HB -0.04 -0.11 0.02 -0.04 2.12 1.95 2dtnA1 VAL 127 HG13 -0.11 -0.04 -0.32 -0.04 0.97 0.46 2dtnA1 VAL 127 HG23 -0.15 0.03 -0.27 -0.04 0.95 0.51 2dtnA1 LEU 128 H -0.10 0.65 0.41 -0.55 8.37 8.78 2dtnA1 LEU 128 HA 0.10 0.18 1.10 -0.75 4.35 4.98 2dtnA1 LEU 128 HB2 0.27 0.02 0.16 -0.04 1.64 2.04 2dtnA1 LEU 128 HB3 0.19 -0.06 -0.05 -0.04 1.64 1.68 2dtnA1 LEU 128 HG 0.40 0.08 -0.18 -0.04 1.64 1.90 2dtnA1 LEU 128 HD13 0.40 -0.01 -0.07 -0.04 0.93 1.20 2dtnA1 LEU 128 HD23 0.16 0.01 -0.05 -0.04 0.89 0.98 2dtnA1 ALA 129 H 0.11 0.77 0.39 -0.55 8.40 9.13 2dtnA1 ALA 129 HA 0.03 0.13 0.71 -0.75 4.34 4.46 2dtnA1 ALA 129 HB3 0.15 -0.06 0.12 -0.04 1.41 1.58 2dtnA1 LEU 130 H 0.23 0.78 0.29 -0.55 8.37 9.13 2dtnA1 LEU 130 HA 0.35 0.02 0.95 -0.75 4.35 4.91 2dtnA1 LEU 130 HB2 0.45 0.07 0.02 -0.04 1.64 2.14 2dtnA1 LEU 130 HB3 0.46 -0.04 -0.06 -0.04 1.64 1.96 2dtnA1 LEU 130 HG 0.20 0.08 -0.39 -0.04 1.64 1.50 2dtnA1 LEU 130 HD13 0.15 0.00 -0.09 -0.04 0.93 0.95 2dtnA1 LEU 130 HD23 0.14 0.02 -0.17 -0.04 0.89 0.84 2dtnA1 ASN 131 H 0.22 0.07 0.16 -0.55 8.53 8.43 2dtnA1 ASN 131 HA -0.67 -0.04 0.35 -0.75 4.76 3.65 2dtnA1 ASN 131 HB2 0.04 -0.04 -0.04 -0.04 2.88 2.80 2dtnA1 ASN 131 HB3 -0.31 0.21 0.03 -0.04 2.79 2.67 2dtnA1 ASN 131 HD21 -0.24 -0.06 0.11 -0.04 7.03 6.80 2dtnA1 ASN 131 HD22 -0.47 0.60 0.25 -0.04 7.74 8.08 2dtnA1 TYR 132 H 0.15 0.69 -0.24 -0.55 8.29 8.34 2dtnA1 TYR 132 HA -0.01 0.01 0.87 -0.75 4.56 4.68 2dtnA1 TYR 132 HB2 0.10 0.13 -0.25 -0.04 3.06 3.01 2dtnA1 TYR 132 HB3 0.22 0.05 -0.12 -0.04 2.98 3.09 2dtnA1 TYR 132 HD2 -0.03 0.04 -0.19 -0.04 7.15 6.93 2dtnA1 TYR 132 HE2 -0.05 -0.09 0.01 -0.04 6.85 6.68 2dtnA1 GLY 133 H -0.83 0.19 0.13 -0.55 8.43 7.37 2dtnA1 GLY 133 HA2 -0.24 0.30 0.73 -0.51 4.01 4.30 2dtnA1 GLY 133 HA3 -0.24 0.03 0.33 -0.51 4.01 3.62 2dtnA1 SER 134 H -0.23 0.92 0.29 -0.55 8.46 8.89 2dtnA1 SER 134 HA -0.23 0.02 0.40 -0.75 4.49 3.92 2dtnA1 SER 134 HB2 0.01 0.15 -0.30 -0.04 3.95 3.77 2dtnA1 SER 134 HB3 -0.02 0.03 -0.03 -0.04 3.93 3.86 2dtnA1 LYS 135 H -0.09 0.14 -0.09 -0.55 8.42 7.83 2dtnA1 LYS 135 HA -0.04 0.11 0.41 -0.75 4.32 4.05 2dtnA1 LYS 135 HB2 -0.06 -0.04 0.08 -0.04 1.87 1.81 2dtnA1 LYS 135 HB3 -0.05 0.09 -0.06 -0.04 1.79 1.73 2dtnA1 LYS 135 HG2 -0.02 0.07 0.02 -0.04 1.46 1.49 2dtnA1 LYS 135 HG3 -0.02 -0.08 0.02 -0.04 1.46 1.33 2dtnA1 LYS 135 HD2 -0.02 -0.02 0.00 -0.04 1.69 1.60 2dtnA1 LYS 135 HD3 -0.03 0.06 -0.01 -0.04 1.68 1.66 2dtnA1 LYS 135 HE2 -0.01 0.05 -0.02 -0.04 2.99 2.97 2dtnA1 LYS 135 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.88 2dtnA1 ASN 136 H -0.15 0.07 -0.27 -0.55 8.53 7.64 2dtnA1 ASN 136 HA -0.08 0.11 0.45 -0.75 4.76 4.48 2dtnA1 ASN 136 HB2 -0.12 0.01 0.09 -0.04 2.88 2.82 2dtnA1 ASN 136 HB3 -0.20 0.05 0.19 -0.04 2.79 2.79 2dtnA1 ASN 136 HD21 -0.07 0.04 0.01 -0.04 7.03 6.96 2dtnA1 ASN 136 HD22 -0.07 0.01 0.03 -0.04 7.74 7.67 2dtnA1 GLU 137 H -0.24 0.64 0.06 -0.55 8.60 8.51 2dtnA1 GLU 137 HA -0.07 0.05 0.42 -0.75 4.29 3.93 2dtnA1 GLU 137 HB2 -0.08 -0.07 0.11 -0.04 2.09 2.00 2dtnA1 GLU 137 HB3 -0.12 0.05 0.17 -0.04 1.99 2.04 2dtnA1 GLU 137 HG2 -0.04 0.10 -0.33 -0.04 2.34 2.02 2dtnA1 GLU 137 HG3 0.04 -0.05 0.11 -0.04 2.34 2.40 2dtnA1 LEU 138 H -0.08 0.51 -0.21 -0.55 8.37 8.05 2dtnA1 LEU 138 HA -0.12 0.06 0.47 -0.75 4.35 4.01 2dtnA1 LEU 138 HB2 -0.04 0.09 0.13 -0.04 1.64 1.79 2dtnA1 LEU 138 HB3 -0.05 0.01 0.01 -0.04 1.64 1.57 2dtnA1 LEU 138 HG -0.03 -0.05 0.03 -0.04 1.64 1.54 2dtnA1 LEU 138 HD13 0.11 -0.03 -0.09 -0.04 0.93 0.88 2dtnA1 LEU 138 HD23 -0.21 0.00 -0.03 -0.04 0.89 0.61 2dtnA1 SER 139 H -0.05 0.39 -0.21 -0.55 8.46 8.04 2dtnA1 SER 139 HA 0.01 0.03 0.47 -0.75 4.49 4.25 2dtnA1 SER 139 HB2 -0.04 0.09 0.28 -0.04 3.95 4.24 2dtnA1 SER 139 HB3 -0.00 -0.03 0.02 -0.04 3.93 3.88 2dtnA1 ARG 140 H -0.03 0.60 -0.04 -0.55 8.46 8.44 2dtnA1 ARG 140 HA -0.00 0.02 0.46 -0.75 4.34 4.07 2dtnA1 ARG 140 HB2 -0.04 0.06 0.17 -0.04 1.90 2.05 2dtnA1 ARG 140 HB3 -0.03 0.04 0.04 -0.04 1.80 1.80 2dtnA1 ARG 140 HG2 -0.03 0.00 0.04 -0.04 1.67 1.64 2dtnA1 ARG 140 HG3 -0.04 0.04 0.04 -0.04 1.67 1.66 2dtnA1 ARG 140 HD2 -0.03 0.05 0.03 -0.04 3.22 3.22 2dtnA1 ARG 140 HD3 -0.05 -0.05 0.01 -0.04 3.22 3.10 2dtnA1 ALA 141 H -0.04 0.36 -0.26 -0.55 8.40 7.91 2dtnA1 ALA 141 HA -0.07 0.17 0.39 -0.75 4.34 4.08 2dtnA1 ALA 141 HB3 -0.13 0.02 0.01 -0.04 1.41 1.26 2dtnA1 PHE 142 H 0.10 0.35 -0.39 -0.55 8.34 7.85 2dtnA1 PHE 142 HA -0.07 0.04 0.46 -0.75 4.62 4.30 2dtnA1 PHE 142 HB2 -0.06 -0.01 0.12 -0.04 3.15 3.15 2dtnA1 PHE 142 HB3 -0.05 0.21 0.22 -0.04 3.06 3.41 2dtnA1 PHE 142 HD2 -0.03 0.01 -0.06 -0.04 7.28 7.15 2dtnA1 PHE 142 HE2 -0.02 0.01 -0.06 -0.04 7.38 7.27 2dtnA1 PHE 142 HZ -0.01 0.02 -0.05 -0.04 7.32 7.23 2dtnA1 LYS 143 H 0.08 0.51 -0.02 -0.55 8.42 8.44 2dtnA1 LYS 143 HA -0.17 0.00 0.37 -0.75 4.32 3.77 2dtnA1 LYS 143 HB2 0.05 0.05 0.16 -0.04 1.87 2.09 2dtnA1 LYS 143 HB3 -0.02 0.11 0.07 -0.04 1.79 1.91 2dtnA1 LYS 143 HG2 -0.03 0.01 0.02 -0.04 1.46 1.41 2dtnA1 LYS 143 HG3 0.01 -0.02 0.06 -0.04 1.46 1.47 2dtnA1 LYS 143 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.63 2dtnA1 LYS 143 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 2dtnA1 LYS 143 HE2 -0.02 0.06 0.01 -0.04 2.99 3.00 2dtnA1 LYS 143 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 2dtnA1 SER 144 H -0.10 0.30 -0.66 -0.55 8.46 7.46 2dtnA1 SER 144 HA -0.09 0.02 0.47 -0.75 4.49 4.14 2dtnA1 SER 144 HB2 -0.07 -0.00 0.11 -0.04 3.95 3.95 2dtnA1 SER 144 HB3 -0.09 0.23 0.16 -0.04 3.93 4.19 2dtnA1 LEU 145 H -0.22 0.36 -0.17 -0.55 8.37 7.80 2dtnA1 LEU 145 HA -0.12 0.21 0.36 -0.75 4.35 4.04 2dtnA1 LEU 145 HB2 -0.27 0.08 0.11 -0.04 1.64 1.52 2dtnA1 LEU 145 HB3 -0.14 -0.06 0.01 -0.04 1.64 1.40 2dtnA1 LEU 145 HG -0.11 0.15 0.01 -0.04 1.64 1.65 2dtnA1 LEU 145 HD13 -0.05 -0.05 -0.08 -0.04 0.93 0.72 2dtnA1 LEU 145 HD23 -0.07 0.02 -0.05 -0.04 0.89 0.76 2dtnA1 LEU 146 H -0.39 0.33 -0.26 -0.55 8.37 7.50 2dtnA1 LEU 146 HA -0.22 0.08 0.51 -0.75 4.35 3.97 2dtnA1 LEU 146 HB2 -0.63 -0.04 0.02 -0.04 1.64 0.95 2dtnA1 LEU 146 HB3 -0.36 0.05 0.06 -0.04 1.64 1.36 2dtnA1 LEU 146 HG -0.10 0.03 -0.16 -0.04 1.64 1.36 2dtnA1 LEU 146 HD13 -0.07 -0.00 0.06 -0.04 0.93 0.88 2dtnA1 LEU 146 HD23 -0.00 -0.03 -0.03 -0.04 0.89 0.79 2dtnA1 GLU 147 H -0.15 0.15 -0.41 -0.55 8.60 7.64 2dtnA1 GLU 147 HA -0.07 0.09 0.73 -0.75 4.29 4.28 2dtnA1 GLU 147 HB2 -0.08 0.09 0.17 -0.04 2.09 2.22 2dtnA1 GLU 147 HB3 -0.05 -0.06 0.01 -0.04 1.99 1.85 2dtnA1 GLU 147 HG2 -0.05 -0.06 0.01 -0.04 2.34 2.20 2dtnA1 GLU 147 HG3 -0.08 -0.01 -0.04 -0.04 2.34 2.17 2dtnA1 SER 148 H -0.09 0.50 -0.14 -0.55 8.46 8.18 2dtnA1 SER 148 HA -0.05 0.15 0.83 -0.75 4.49 4.66 2dtnA1 SER 148 HB2 -0.06 0.06 0.21 -0.04 3.95 4.13 2dtnA1 SER 148 HB3 -0.04 -0.05 0.11 -0.04 3.93 3.91 2dtnA1 PRO 149 HA -0.06 0.06 0.55 -0.51 4.44 4.48 2dtnA1 PRO 149 HB2 -0.04 -0.04 -0.01 -0.04 2.28 2.15 2dtnA1 PRO 149 HB3 -0.06 0.17 0.11 -0.04 2.02 2.19 2dtnA1 PRO 149 HG2 -0.04 -0.07 -0.09 -0.04 2.03 1.79 2dtnA1 PRO 149 HG3 -0.04 0.00 -0.04 -0.04 2.03 1.91 2dtnA1 PRO 149 HD2 -0.05 0.11 -0.10 -0.04 3.68 3.60 2dtnA1 PRO 149 HD3 -0.07 0.18 -0.46 -0.04 3.65 3.26 2dtnA1 PRO 150 HA -0.02 0.12 0.63 -0.51 4.44 4.66 2dtnA1 PRO 150 HB2 -0.01 -0.08 -0.04 -0.04 2.28 2.11 2dtnA1 PRO 150 HB3 -0.02 0.11 0.07 -0.04 2.02 2.13 2dtnA1 PRO 150 HG2 -0.01 -0.10 0.07 -0.04 2.03 1.95 2dtnA1 PRO 150 HG3 -0.02 0.02 0.04 -0.04 2.03 2.04 2dtnA1 PRO 150 HD2 -0.03 0.10 0.22 -0.04 3.68 3.93 2dtnA1 PRO 150 HD3 -0.04 0.19 0.18 -0.04 3.65 3.94 2dtnA1 SER 151 H -0.01 0.20 0.13 -0.55 8.46 8.23 2dtnA1 SER 151 HA -0.01 0.11 0.32 -0.75 4.49 4.15 2dtnA1 SER 151 HB2 -0.01 -0.05 0.12 -0.04 3.95 3.97 2dtnA1 SER 151 HB3 -0.01 0.02 0.02 -0.04 3.93 3.92 2dtnA1 ASN 152 H -0.01 0.10 -0.27 -0.55 8.53 7.81 2dtnA1 ASN 152 HA -0.00 0.13 0.58 -0.75 4.76 4.71 2dtnA1 ASN 152 HB2 0.00 0.00 0.13 -0.04 2.88 2.98 2dtnA1 ASN 152 HB3 -0.00 0.02 0.05 -0.04 2.79 2.81 2dtnA1 ASN 152 HD21 0.00 0.01 -0.05 -0.04 7.03 6.96 2dtnA1 ASN 152 HD22 0.00 0.02 -0.02 -0.04 7.74 7.71 2dtnA1 ILE 153 H -0.01 0.72 -0.57 -0.55 8.25 7.84 2dtnA1 ILE 153 HA -0.00 -0.02 0.38 -0.75 4.18 3.79 2dtnA1 ILE 153 HB -0.02 0.10 0.16 -0.04 1.89 2.09 2dtnA1 ILE 153 HG12 -0.02 0.04 -0.00 -0.04 1.49 1.46 2dtnA1 ILE 153 HG13 -0.00 0.00 -0.13 -0.04 1.21 1.03 2dtnA1 ILE 153 HG23 -0.01 0.03 -0.09 -0.04 0.93 0.82 2dtnA1 ILE 153 HD13 -0.00 -0.03 0.04 -0.04 0.88 0.85 2dtnA1 SER 154 H -0.00 0.18 -0.20 -0.55 8.46 7.89 2dtnA1 SER 154 HA 0.00 0.13 0.50 -0.75 4.49 4.37 2dtnA1 SER 154 HB2 -0.00 0.02 0.08 -0.04 3.95 4.00 2dtnA1 SER 154 HB3 -0.00 -0.01 0.03 -0.04 3.93 3.91 2dtnA1 LEU 155 H 0.00 0.15 -0.37 -0.55 8.37 7.61 2dtnA1 LEU 155 HA 0.01 0.13 0.61 -0.75 4.35 4.34 2dtnA1 LEU 155 HB2 0.00 0.09 0.05 -0.04 1.64 1.74 2dtnA1 LEU 155 HB3 0.01 -0.03 0.13 -0.04 1.64 1.70 2dtnA1 LEU 155 HG 0.00 -0.08 -0.02 -0.04 1.64 1.50 2dtnA1 LEU 155 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 2dtnA1 LEU 155 HD23 0.00 0.02 -0.07 -0.04 0.89 0.80 2dtnA1 LEU 156 H 0.01 0.19 -0.57 -0.55 8.37 7.45 2dtnA1 LEU 156 HA 0.01 0.05 0.75 -0.75 4.35 4.41 2dtnA1 LEU 156 HB2 0.01 0.19 0.06 -0.04 1.64 1.86 2dtnA1 LEU 156 HB3 0.02 -0.08 -0.06 -0.04 1.64 1.48 2dtnA1 LEU 156 HG 0.01 0.32 -0.07 -0.04 1.64 1.85 2dtnA1 LEU 156 HD13 0.01 -0.04 -0.10 -0.04 0.93 0.75 2dtnA1 LEU 156 HD23 0.02 0.00 0.00 -0.04 0.89 0.87 2dtnA1 GLU 157 H 0.02 -0.10 0.21 -0.55 8.60 8.19 2dtnA1 GLU 157 HA 0.02 0.24 0.82 -0.75 4.29 4.62 2dtnA1 GLU 157 HB2 0.02 0.07 -0.07 -0.04 2.09 2.06 2dtnA1 GLU 157 HB3 0.02 -0.06 0.04 -0.04 1.99 1.95 2dtnA1 GLU 157 HG2 0.02 -0.02 -0.01 -0.04 2.34 2.29 2dtnA1 GLU 157 HG3 0.02 -0.04 0.02 -0.04 2.34 2.30 2dtnA1 SER 158 H 0.03 0.02 0.22 -0.55 8.46 8.19 2dtnA1 SER 158 HA 0.05 0.19 0.92 -0.75 4.49 4.90 2dtnA1 SER 158 HB2 0.04 0.09 0.06 -0.04 3.95 4.10 2dtnA1 SER 158 HB3 0.04 0.02 0.17 -0.04 3.93 4.13 2dtnA1 LEU 159 H 0.08 0.22 0.15 -0.55 8.37 8.27 2dtnA1 LEU 159 HA 0.05 0.24 0.90 -0.75 4.35 4.78 2dtnA1 LEU 159 HB2 0.08 0.03 0.03 -0.04 1.64 1.74 2dtnA1 LEU 159 HB3 0.04 -0.01 0.11 -0.04 1.64 1.74 2dtnA1 LEU 159 HG 0.05 0.01 -0.31 -0.04 1.64 1.35 2dtnA1 LEU 159 HD13 0.06 0.03 -0.06 -0.04 0.93 0.91 2dtnA1 LEU 159 HD23 0.02 0.04 -0.11 -0.04 0.89 0.81 2dtnA1 GLU 160 H 0.14 0.13 -0.04 -0.55 8.60 8.28 2dtnA1 GLU 160 HA 0.48 0.08 0.35 -0.75 4.29 4.44 2dtnA1 GLU 160 HB2 0.16 0.01 0.04 -0.04 2.09 2.27 2dtnA1 GLU 160 HB3 0.31 0.08 0.02 -0.04 1.99 2.36 2dtnA1 GLU 160 HG2 0.23 0.02 0.06 -0.04 2.34 2.61 2dtnA1 GLU 160 HG3 0.13 -0.09 0.10 -0.04 2.34 2.43 2dtnA1 ASN 161 H 0.11 0.12 -0.23 -0.55 8.53 7.98 2dtnA1 ASN 161 HA 0.11 0.11 0.44 -0.75 4.76 4.67 2dtnA1 ASN 161 HB2 0.07 0.02 0.04 -0.04 2.88 2.97 2dtnA1 ASN 161 HB3 0.05 0.00 0.01 -0.04 2.79 2.81 2dtnA1 ASN 161 HD21 0.03 0.04 -0.02 -0.04 7.03 7.05 2dtnA1 ASN 161 HD22 0.05 -0.01 -0.01 -0.04 7.74 7.74 2dtnA1 GLU 162 H 0.04 0.03 -0.37 -0.55 8.60 7.75 2dtnA1 GLU 162 HA -0.01 0.10 0.41 -0.75 4.29 4.04 2dtnA1 GLU 162 HB2 0.00 0.06 0.16 -0.04 2.09 2.28 2dtnA1 GLU 162 HB3 -0.02 0.06 0.00 -0.04 1.99 1.99 2dtnA1 GLU 162 HG2 0.02 -0.08 0.07 -0.04 2.34 2.31 2dtnA1 GLU 162 HG3 0.01 0.04 0.03 -0.04 2.34 2.38 2dtnA1 ILE 163 H -0.03 0.76 0.00 -0.55 8.25 8.44 2dtnA1 ILE 163 HA -0.18 0.08 0.37 -0.75 4.18 3.70 2dtnA1 ILE 163 HB -0.32 0.05 0.10 -0.04 1.89 1.68 2dtnA1 ILE 163 HG12 -0.13 0.01 -0.05 -0.04 1.49 1.28 2dtnA1 ILE 163 HG13 -0.05 0.08 -0.00 -0.04 1.21 1.19 2dtnA1 ILE 163 HG23 -0.95 -0.02 -0.20 -0.04 0.93 -0.28 2dtnA1 ILE 163 HD13 0.03 -0.04 -0.13 -0.04 0.88 0.69 2dtnA1 SER 164 H -0.05 0.58 -0.13 -0.55 8.46 8.31 2dtnA1 SER 164 HA -0.26 -0.07 0.31 -0.75 4.49 3.71 2dtnA1 SER 164 HB2 0.28 0.10 0.13 -0.04 3.95 4.41 2dtnA1 SER 164 HB3 0.09 0.09 0.07 -0.04 3.93 4.14 2dtnA1 ASN 165 H -0.04 0.35 -0.38 -0.55 8.53 7.91 2dtnA1 ASN 165 HA -0.03 0.07 0.69 -0.75 4.76 4.73 2dtnA1 ASN 165 HB2 -0.02 0.11 0.09 -0.04 2.88 3.02 2dtnA1 ASN 165 HB3 -0.02 0.00 0.11 -0.04 2.79 2.84 2dtnA1 ASN 165 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.98 2dtnA1 ASN 165 HD22 -0.01 0.04 0.03 -0.04 7.74 7.76 2dtnA1 ARG 166 H -0.12 0.43 -0.31 -0.55 8.46 7.91 2dtnA1 ARG 166 HA -0.07 0.17 0.79 -0.75 4.34 4.48 2dtnA1 ARG 166 HB2 -0.12 -0.01 0.12 -0.04 1.90 1.84 2dtnA1 ARG 166 HB3 -0.09 -0.08 0.17 -0.04 1.80 1.77 2dtnA1 ARG 166 HG2 -0.08 0.30 0.00 -0.04 1.67 1.86 2dtnA1 ARG 166 HG3 -0.08 -0.04 -0.04 -0.04 1.67 1.46 2dtnA1 ARG 166 HD2 -0.06 -0.04 -0.01 -0.04 3.22 3.07 2dtnA1 ARG 166 HD3 -0.05 0.08 -0.20 -0.04 3.22 3.01 2dtnA1 LEU 167 H -0.13 0.27 -0.24 -0.55 8.37 7.72 2dtnA1 LEU 167 HA -0.10 0.02 0.52 -0.75 4.35 4.04 2dtnA1 LEU 167 HB2 -0.14 0.33 0.07 -0.04 1.64 1.86 2dtnA1 LEU 167 HB3 -0.09 -0.24 -0.02 -0.04 1.64 1.24 2dtnA1 LEU 167 HG -0.41 0.30 -0.06 -0.04 1.64 1.42 2dtnA1 LEU 167 HD13 -0.58 -0.03 -0.08 -0.04 0.93 0.20 2dtnA1 LEU 167 HD23 -0.22 -0.03 -0.10 -0.04 0.89 0.50 2dtnA1 ASP 168 H -0.01 0.05 0.16 -0.55 8.40 8.05 2dtnA1 ASP 168 HA -0.02 0.17 0.35 -0.75 4.63 4.37 2dtnA1 ASP 168 HB2 0.04 -0.11 0.07 -0.04 2.71 2.68 2dtnA1 ASP 168 HB3 0.01 0.11 0.16 -0.04 2.70 2.93 2dtnA1 THR 169 H -0.02 -0.10 -0.56 -0.55 8.28 7.05 2dtnA1 THR 169 HA -0.04 0.21 0.53 -0.75 4.39 4.34 2dtnA1 THR 169 HB 0.02 0.11 0.04 -0.04 4.32 4.45 2dtnA1 THR 169 HG23 -0.05 -0.04 -0.13 -0.04 1.22 0.95 2dtnA1 ARG 170 H -0.03 0.54 -0.45 -0.55 8.46 7.97 2dtnA1 ARG 170 HA -0.01 -0.02 0.38 -0.75 4.34 3.93 2dtnA1 ARG 170 HB2 -0.02 -0.06 0.08 -0.04 1.90 1.85 2dtnA1 ARG 170 HB3 -0.04 0.17 -0.01 -0.04 1.80 1.88 2dtnA1 ARG 170 HG2 -0.03 0.00 -0.03 -0.04 1.67 1.57 2dtnA1 ARG 170 HG3 -0.03 -0.04 -0.15 -0.04 1.67 1.41 2dtnA1 ARG 170 HD2 -0.04 0.00 -0.08 -0.04 3.22 3.06 2dtnA1 ARG 170 HD3 -0.03 -0.08 -0.03 -0.04 3.22 3.03 2dtnA1 ASN 171 H 0.01 0.06 0.13 -0.55 8.53 8.19 2dtnA1 ASN 171 HA 0.01 -0.06 0.28 -0.75 4.76 4.24 2dtnA1 ASN 171 HB2 -0.02 0.28 0.19 -0.04 2.88 3.29 2dtnA1 ASN 171 HB3 -0.01 -0.04 0.14 -0.04 2.79 2.85 2dtnA1 ASN 171 HD21 -0.01 -0.01 -0.07 -0.04 7.03 6.90 2dtnA1 ASN 171 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.67 2dtnA1 LEU 172 H 0.01 0.44 -0.20 -0.55 8.37 8.07 2dtnA1 LEU 172 HA -0.02 0.19 0.76 -0.75 4.35 4.53 2dtnA1 LEU 172 HB2 0.02 0.04 0.02 -0.04 1.64 1.68 2dtnA1 LEU 172 HB3 -0.03 0.01 -0.06 -0.04 1.64 1.51 2dtnA1 LEU 172 HG -0.05 0.10 -0.27 -0.04 1.64 1.38 2dtnA1 LEU 172 HD13 -0.08 -0.07 -0.14 -0.04 0.93 0.60 2dtnA1 LEU 172 HD23 -0.11 0.02 -0.14 -0.04 0.89 0.62 2dtnA1 PRO 173 HA 0.08 0.01 0.42 -0.51 4.44 4.44 2dtnA1 PRO 173 HB2 0.12 0.08 -0.01 -0.04 2.28 2.43 2dtnA1 PRO 173 HB3 0.07 0.03 0.05 -0.04 2.02 2.12 2dtnA1 PRO 173 HG2 0.07 -0.02 -0.10 -0.04 2.03 1.94 2dtnA1 PRO 173 HG3 0.03 0.06 -0.06 -0.04 2.03 2.02 2dtnA1 PRO 173 HD2 -0.07 0.06 0.10 -0.04 3.68 3.73 2dtnA1 PRO 173 HD3 0.00 0.20 0.08 -0.04 3.65 3.89 2dtnA1 GLU 174 H 0.09 0.04 0.11 -0.55 8.60 8.29 2dtnA1 GLU 174 HA 0.07 0.01 0.43 -0.75 4.29 4.04 2dtnA1 GLU 174 HB2 0.06 -0.01 0.02 -0.04 2.09 2.12 2dtnA1 GLU 174 HB3 0.03 0.09 0.07 -0.04 1.99 2.14 2dtnA1 GLU 174 HG2 0.08 -0.01 0.05 -0.04 2.34 2.42 2dtnA1 GLU 174 HG3 0.06 -0.01 0.01 -0.04 2.34 2.35 2dtnA1 VAL 175 H -0.12 0.54 0.25 -0.55 8.24 8.36 2dtnA1 VAL 175 HA -0.52 0.06 0.43 -0.75 4.13 3.35 2dtnA1 VAL 175 HB -0.18 -0.01 0.06 -0.04 2.12 1.95 2dtnA1 VAL 175 HG13 -0.22 -0.02 -0.34 -0.04 0.97 0.35 2dtnA1 VAL 175 HG23 -0.50 -0.02 -0.16 -0.04 0.95 0.23 2dtnA1 ASP 176 H -0.07 0.52 0.38 -0.55 8.40 8.69 2dtnA1 ASP 176 HA 0.08 0.16 0.78 -0.75 4.63 4.89 2dtnA1 ASP 176 HB2 -0.05 0.01 0.26 -0.04 2.71 2.88 2dtnA1 ASP 176 HB3 0.05 0.05 0.10 -0.04 2.70 2.86 2dtnA1 LEU 177 H -0.12 0.39 0.28 -0.55 8.37 8.37 2dtnA1 LEU 177 HA 0.05 0.27 0.96 -0.75 4.35 4.87 2dtnA1 LEU 177 HB2 -0.51 0.07 -0.04 -0.04 1.64 1.11 2dtnA1 LEU 177 HB3 -0.44 -0.05 0.06 -0.04 1.64 1.17 2dtnA1 LEU 177 HG -0.25 -0.09 -0.13 -0.04 1.64 1.13 2dtnA1 LEU 177 HD13 -0.02 0.01 -0.42 -0.04 0.93 0.46 2dtnA1 LEU 177 HD23 -0.62 -0.00 -0.13 -0.04 0.89 0.10 2dtnA1 LEU 178 H 0.03 0.79 0.18 -0.55 8.37 8.84 2dtnA1 LEU 178 HA -0.03 0.17 0.98 -0.75 4.35 4.73 2dtnA1 LEU 178 HB2 -0.06 -0.04 -0.09 -0.04 1.64 1.41 2dtnA1 LEU 178 HB3 -0.03 0.04 0.03 -0.04 1.64 1.64 2dtnA1 LEU 178 HG -0.00 -0.02 -0.22 -0.04 1.64 1.35 2dtnA1 LEU 178 HD13 0.14 -0.00 -0.12 -0.04 0.93 0.91 2dtnA1 LEU 178 HD23 -0.02 -0.00 -0.10 -0.04 0.89 0.72 2dtnA1 LEU 179 H -0.02 0.69 0.40 -0.55 8.37 8.89 2dtnA1 LEU 179 HA -0.13 0.31 1.12 -0.75 4.35 4.89 2dtnA1 LEU 179 HB2 -0.08 0.03 -0.12 -0.04 1.64 1.42 2dtnA1 LEU 179 HB3 -0.06 0.04 0.08 -0.04 1.64 1.66 2dtnA1 LEU 179 HG -0.13 -0.06 -0.51 -0.04 1.64 0.89 2dtnA1 LEU 179 HD13 -0.01 0.02 -0.27 -0.04 0.93 0.63 2dtnA1 LEU 179 HD23 -0.17 -0.01 -0.17 -0.04 0.89 0.49 2dtnA1 ARG 180 H -0.18 0.52 0.27 -0.55 8.46 8.52 2dtnA1 ARG 180 HA -0.06 0.11 1.17 -0.75 4.34 4.81 2dtnA1 ARG 180 HB2 0.04 -0.01 -0.03 -0.04 1.90 1.85 2dtnA1 ARG 180 HB3 0.12 0.04 0.20 -0.04 1.80 2.12 2dtnA1 ARG 180 HG2 0.18 0.02 -0.17 -0.04 1.67 1.66 2dtnA1 ARG 180 HG3 0.05 0.09 0.05 -0.04 1.67 1.82 2dtnA1 ARG 180 HD2 0.13 -0.00 -0.03 -0.04 3.22 3.27 2dtnA1 ARG 180 HD3 0.25 -0.00 -0.08 -0.04 3.22 3.34 2dtnA1 THR 181 H -0.07 0.39 0.30 -0.55 8.28 8.34 2dtnA1 THR 181 HA 0.02 0.16 0.76 -0.75 4.39 4.57 2dtnA1 THR 181 HB 0.06 0.35 0.11 -0.04 4.32 4.79 2dtnA1 THR 181 HG23 -0.31 -0.01 -0.09 -0.04 1.22 0.77 2dtnA1 GLY 182 H 0.08 0.41 -0.09 -0.55 8.43 8.29 2dtnA1 GLY 182 HA2 0.09 -0.03 0.19 -0.51 4.01 3.75 2dtnA1 GLY 182 HA3 0.06 0.00 0.55 -0.51 4.01 4.12 2dtnA1 GLY 183 H 0.10 0.50 -0.14 -0.55 8.43 8.35 2dtnA1 GLY 183 HA2 0.08 -0.03 0.13 -0.51 4.01 3.68 2dtnA1 GLY 183 HA3 0.06 0.10 0.49 -0.51 4.01 4.16 2dtnA1 GLU 184 H 0.07 0.11 -0.52 -0.55 8.60 7.71 2dtnA1 GLU 184 HA 0.01 0.06 0.42 -0.75 4.29 4.03 2dtnA1 GLU 184 HB2 0.07 0.03 -0.05 -0.04 2.09 2.10 2dtnA1 GLU 184 HB3 0.04 -0.07 -0.02 -0.04 1.99 1.90 2dtnA1 GLU 184 HG2 0.04 0.09 -0.06 -0.04 2.34 2.37 2dtnA1 GLU 184 HG3 0.04 -0.04 -0.03 -0.04 2.34 2.26 2dtnA1 MET 185 H -0.05 0.11 0.02 -0.55 8.47 8.00 2dtnA1 MET 185 HA -0.24 0.28 0.87 -0.75 4.52 4.67 2dtnA1 MET 185 HB2 -0.24 -0.04 0.11 -0.04 2.15 1.95 2dtnA1 MET 185 HB3 -0.54 0.00 0.13 -0.04 2.03 1.59 2dtnA1 MET 185 HG2 -1.22 0.06 -0.13 -0.04 2.63 1.30 2dtnA1 MET 185 HG3 -0.27 0.10 -0.32 -0.04 2.56 2.03 2dtnA1 MET 185 HE3 -0.56 -0.00 -0.03 -0.04 2.10 1.47 2dtnA1 ARG 186 H 0.12 0.28 -0.20 -0.55 8.46 8.11 2dtnA1 ARG 186 HA 0.05 0.21 0.78 -0.75 4.34 4.63 2dtnA1 ARG 186 HB2 0.07 0.02 -0.09 -0.04 1.90 1.86 2dtnA1 ARG 186 HB3 0.06 -0.18 0.06 -0.04 1.80 1.70 2dtnA1 ARG 186 HG2 0.01 0.13 -0.08 -0.04 1.67 1.69 2dtnA1 ARG 186 HG3 0.01 -0.08 -0.26 -0.04 1.67 1.31 2dtnA1 ARG 186 HD2 0.03 -0.04 -0.01 -0.04 3.22 3.15 2dtnA1 ARG 186 HD3 0.01 0.05 -0.04 -0.04 3.22 3.20 2dtnA1 LEU 187 H 0.09 0.09 0.12 -0.55 8.37 8.13 2dtnA1 LEU 187 HA 0.16 0.28 0.56 -0.75 4.35 4.60 2dtnA1 LEU 187 HB2 0.08 -0.15 0.06 -0.04 1.64 1.59 2dtnA1 LEU 187 HB3 0.09 0.01 -0.03 -0.04 1.64 1.68 2dtnA1 LEU 187 HG 0.10 -0.02 -0.08 -0.04 1.64 1.60 2dtnA1 LEU 187 HD13 0.03 0.01 -0.04 -0.04 0.93 0.89 2dtnA1 LEU 187 HD23 0.09 0.06 -0.11 -0.04 0.89 0.89 2dtnA1 SER 188 H 0.09 0.01 -0.02 -0.55 8.46 8.00 2dtnA1 SER 188 HA 0.10 0.02 0.27 -0.75 4.49 4.13 2dtnA1 SER 188 HB2 0.19 0.24 -0.29 -0.04 3.95 4.05 2dtnA1 SER 188 HB3 0.20 -0.01 0.12 -0.04 3.93 4.20 2dtnA1 ASN 189 H 0.08 0.07 -0.15 -0.55 8.53 7.98 2dtnA1 ASN 189 HA 0.04 -0.01 0.24 -0.75 4.76 4.28 2dtnA1 ASN 189 HB2 0.04 0.04 -0.14 -0.04 2.88 2.78 2dtnA1 ASN 189 HB3 0.08 0.28 -0.13 -0.04 2.79 2.98 2dtnA1 ASN 189 HD21 -0.09 -0.15 0.02 -0.04 7.03 6.77 2dtnA1 ASN 189 HD22 -0.02 0.23 0.09 -0.04 7.74 7.99 2dtnA1 PHE 190 H 0.15 0.25 -0.41 -0.55 8.34 7.78 2dtnA1 PHE 190 HA -0.06 0.01 0.92 -0.75 4.62 4.74 2dtnA1 PHE 190 HB2 -0.44 0.10 -0.14 -0.04 3.15 2.62 2dtnA1 PHE 190 HB3 -0.10 0.22 0.02 -0.04 3.06 3.16 2dtnA1 PHE 190 HD2 -0.37 0.00 -0.11 -0.04 7.28 6.76 2dtnA1 PHE 190 HE2 -0.24 -0.01 -0.26 -0.04 7.38 6.82 2dtnA1 PHE 190 HZ -0.10 0.06 -0.34 -0.04 7.32 6.89 2dtnA1 LEU 191 H 0.05 0.10 0.03 -0.55 8.37 8.00 2dtnA1 LEU 191 HA -0.09 -0.05 0.23 -0.75 4.35 3.69 2dtnA1 LEU 191 HB2 -0.70 0.23 -0.26 -0.04 1.64 0.87 2dtnA1 LEU 191 HB3 -0.36 0.00 -0.01 -0.04 1.64 1.24 2dtnA1 LEU 191 HG -1.91 -0.09 -0.24 -0.04 1.64 -0.63 2dtnA1 LEU 191 HD13 -0.68 0.04 -0.18 -0.04 0.93 0.07 2dtnA1 LEU 191 HD23 -0.35 -0.00 -0.08 -0.04 0.89 0.42 2dtnA1 LEU 192 H 0.02 -0.04 -0.35 -0.55 8.37 7.45 2dtnA1 LEU 192 HA -0.02 0.23 0.20 -0.75 4.35 4.01 2dtnA1 LEU 192 HB2 0.07 -0.08 -0.04 -0.04 1.64 1.54 2dtnA1 LEU 192 HB3 0.03 0.13 -0.10 -0.04 1.64 1.65 2dtnA1 LEU 192 HG 0.03 -0.17 -0.29 -0.04 1.64 1.17 2dtnA1 LEU 192 HD13 0.02 -0.00 -0.08 -0.04 0.93 0.83 2dtnA1 LEU 192 HD23 0.02 0.04 -0.14 -0.04 0.89 0.77 2dtnA1 TRP 193 H 0.23 -0.02 -0.16 -0.55 7.97 7.48 2dtnA1 TRP 193 HA -0.03 0.15 0.42 -0.75 4.62 4.41 2dtnA1 TRP 193 HB2 -0.02 -0.01 0.03 -0.04 3.23 3.19 2dtnA1 TRP 193 HB3 -0.02 -0.10 0.04 -0.04 3.23 3.11 2dtnA1 TRP 193 HD1 -0.01 0.02 -0.34 -0.04 7.22 6.86 2dtnA1 TRP 193 HE1 0.01 0.06 -0.07 -0.04 10.20 10.15 2dtnA1 TRP 193 HE3 -0.01 -0.05 -0.04 -0.04 7.59 7.46 2dtnA1 TRP 193 HZ2 0.01 0.08 0.04 -0.04 7.44 7.53 2dtnA1 TRP 193 HZ3 0.00 0.01 -0.03 -0.04 7.13 7.06 2dtnA1 TRP 193 HH2 0.01 -0.08 -0.00 -0.04 7.19 7.08 2dtnA1 GLN 194 H 0.19 -0.06 -0.26 -0.55 8.47 7.80 2dtnA1 GLN 194 HA 0.14 0.14 0.32 -0.75 4.36 4.21 2dtnA1 GLN 194 HB2 -0.07 -0.01 -0.04 -0.04 2.15 1.98 2dtnA1 GLN 194 HB3 -0.01 0.08 0.08 -0.04 2.02 2.14 2dtnA1 GLN 194 HG2 0.07 0.15 -0.07 -0.04 2.40 2.50 2dtnA1 GLN 194 HG3 0.27 0.04 -0.08 -0.04 2.39 2.57 2dtnA1 GLN 194 HE21 0.07 -0.12 -0.05 -0.04 6.97 6.83 2dtnA1 GLN 194 HE22 0.01 0.10 -0.08 -0.04 7.69 7.69 2dtnA1 SER 195 H -0.06 0.21 -0.76 -0.55 8.46 7.31 2dtnA1 SER 195 HA -0.08 0.20 0.89 -0.75 4.49 4.74 2dtnA1 SER 195 HB2 -0.09 0.04 0.01 -0.04 3.95 3.87 2dtnA1 SER 195 HB3 -0.08 -0.04 0.09 -0.04 3.93 3.86 2dtnA1 SER 196 H -0.13 0.35 -0.15 -0.55 8.46 7.98 2dtnA1 SER 196 HA -0.20 0.04 0.39 -0.75 4.49 3.97 2dtnA1 SER 196 HB2 -0.36 -0.05 0.12 -0.04 3.95 3.61 2dtnA1 SER 196 HB3 -0.31 0.07 0.20 -0.04 3.93 3.84 2dtnA1 TYR 197 H 0.01 0.04 -0.46 -0.55 8.29 7.33 2dtnA1 TYR 197 HA -0.03 0.20 0.81 -0.75 4.56 4.79 2dtnA1 TYR 197 HB2 -0.04 -0.06 -0.05 -0.04 3.06 2.87 2dtnA1 TYR 197 HB3 -0.01 0.03 0.13 -0.04 2.98 3.09 2dtnA1 TYR 197 HD2 -0.05 -0.02 -0.04 -0.04 7.15 7.00 2dtnA1 TYR 197 HE2 -0.06 -0.04 -0.01 -0.04 6.85 6.70 2dtnA1 ALA 198 H 0.00 0.17 -0.20 -0.55 8.40 7.83 2dtnA1 ALA 198 HA 0.09 0.24 0.44 -0.75 4.34 4.35 2dtnA1 ALA 198 HB3 -0.02 -0.02 -0.17 -0.04 1.41 1.16 2dtnA1 GLU 199 H 0.20 0.76 0.38 -0.55 8.60 9.40 2dtnA1 GLU 199 HA 0.11 0.05 0.58 -0.75 4.29 4.27 2dtnA1 GLU 199 HB2 0.57 0.01 0.28 -0.04 2.09 2.90 2dtnA1 GLU 199 HB3 0.46 -0.02 0.01 -0.04 1.99 2.40 2dtnA1 GLU 199 HG2 0.26 0.09 0.12 -0.04 2.34 2.76 2dtnA1 GLU 199 HG3 0.19 -0.00 0.05 -0.04 2.34 2.53 2dtnA1 LEU 200 H -0.01 0.14 0.20 -0.55 8.37 8.16 2dtnA1 LEU 200 HA -0.04 0.33 1.01 -0.75 4.35 4.90 2dtnA1 LEU 200 HB2 0.07 -0.05 0.07 -0.04 1.64 1.69 2dtnA1 LEU 200 HB3 -0.17 -0.02 -0.01 -0.04 1.64 1.40 2dtnA1 LEU 200 HG 0.03 0.16 -0.02 -0.04 1.64 1.76 2dtnA1 LEU 200 HD13 0.11 -0.03 -0.05 -0.04 0.93 0.92 2dtnA1 LEU 200 HD23 -0.01 -0.00 -0.22 -0.04 0.89 0.62 2dtnA1 PHE 201 H -0.17 0.64 0.42 -0.55 8.34 8.67 2dtnA1 PHE 201 HA -0.04 0.17 0.90 -0.75 4.62 4.89 2dtnA1 PHE 201 HB2 -0.11 -0.02 -0.01 -0.04 3.15 2.96 2dtnA1 PHE 201 HB3 -0.03 -0.03 -0.05 -0.04 3.06 2.91 2dtnA1 PHE 201 HD2 0.02 -0.01 -0.27 -0.04 7.28 6.98 2dtnA1 PHE 201 HE2 0.18 -0.03 -0.10 -0.04 7.38 7.39 2dtnA1 PHE 201 HZ 0.15 0.01 -0.26 -0.04 7.32 7.18 2dtnA1 PHE 202 H 0.24 0.32 0.22 -0.55 8.34 8.57 2dtnA1 PHE 202 HA 0.08 0.23 0.93 -0.75 4.62 5.10 2dtnA1 PHE 202 HB2 0.04 -0.03 -0.02 -0.04 3.15 3.10 2dtnA1 PHE 202 HB3 0.04 0.06 -0.03 -0.04 3.06 3.09 2dtnA1 PHE 202 HD2 0.02 0.10 -0.07 -0.04 7.28 7.28 2dtnA1 PHE 202 HE2 0.01 0.01 -0.17 -0.04 7.38 7.19 2dtnA1 PHE 202 HZ 0.02 -0.03 -0.19 -0.04 7.32 7.08 2dtnA1 THR 203 H 0.18 0.59 0.30 -0.55 8.28 8.80 2dtnA1 THR 203 HA 0.15 0.19 0.70 -0.75 4.39 4.68 2dtnA1 THR 203 HB 0.16 0.11 -0.14 -0.04 4.32 4.41 2dtnA1 THR 203 HG23 0.08 0.01 -0.08 -0.04 1.22 1.18 2dtnA1 PRO 204 HA 0.09 0.06 0.46 -0.51 4.44 4.53 2dtnA1 PRO 204 HB2 0.07 0.03 0.01 -0.04 2.28 2.34 2dtnA1 PRO 204 HB3 0.06 0.07 0.07 -0.04 2.02 2.18 2dtnA1 PRO 204 HG2 0.08 0.01 0.02 -0.04 2.03 2.10 2dtnA1 PRO 204 HG3 0.06 0.09 0.05 -0.04 2.03 2.19 2dtnA1 PRO 204 HD2 0.10 0.12 0.24 -0.04 3.68 4.11 2dtnA1 PRO 204 HD3 0.09 0.20 0.11 -0.04 3.65 4.00 2dtnA1 ILE 205 H 0.12 0.07 -0.27 -0.55 8.25 7.62 2dtnA1 ILE 205 HA 0.11 0.03 0.36 -0.75 4.18 3.92 2dtnA1 ILE 205 HB 0.23 -0.04 0.01 -0.04 1.89 2.05 2dtnA1 ILE 205 HG12 0.08 0.05 0.00 -0.04 1.49 1.58 2dtnA1 ILE 205 HG13 0.11 -0.07 0.04 -0.04 1.21 1.24 2dtnA1 ILE 205 HG23 0.15 0.08 -0.27 -0.04 0.93 0.85 2dtnA1 ILE 205 HD13 0.11 0.01 -0.00 -0.04 0.88 0.96 2dtnA1 LEU 206 H 0.12 0.10 0.19 -0.55 8.37 8.24 2dtnA1 LEU 206 HA 0.12 0.11 0.54 -0.75 4.35 4.37 2dtnA1 LEU 206 HB2 0.16 -0.08 0.05 -0.04 1.64 1.72 2dtnA1 LEU 206 HB3 0.17 0.06 0.14 -0.04 1.64 1.96 2dtnA1 LEU 206 HG 0.16 0.03 0.15 -0.04 1.64 1.94 2dtnA1 LEU 206 HD13 0.33 0.01 -0.01 -0.04 0.93 1.22 2dtnA1 LEU 206 HD23 0.13 -0.01 0.07 -0.04 0.89 1.03 2dtnA1 TRP 207 H 0.22 0.23 0.06 -0.55 7.97 7.93 2dtnA1 TRP 207 HA -0.10 0.11 0.33 -0.75 4.62 4.21 2dtnA1 TRP 207 HB2 -0.11 -0.05 -0.05 -0.04 3.23 2.99 2dtnA1 TRP 207 HB3 -0.12 -0.11 -0.16 -0.04 3.23 2.80 2dtnA1 TRP 207 HD1 -0.12 -0.12 -0.12 -0.04 7.22 6.81 2dtnA1 TRP 207 HE1 -0.06 0.26 -0.06 -0.04 10.20 10.30 2dtnA1 TRP 207 HE3 -0.30 -0.01 -0.01 -0.04 7.59 7.22 2dtnA1 TRP 207 HZ2 0.01 0.01 -0.19 -0.04 7.44 7.23 2dtnA1 TRP 207 HZ3 -0.39 0.02 -0.14 -0.04 7.13 6.57 2dtnA1 TRP 207 HH2 0.03 0.06 -0.16 -0.04 7.19 7.07 2dtnA1 PRO 208 HA -0.69 0.14 0.25 -0.51 4.44 3.63 2dtnA1 PRO 208 HB2 -2.24 0.04 -0.08 -0.04 2.28 -0.05 2dtnA1 PRO 208 HB3 -1.51 0.02 -0.02 -0.04 2.02 0.46 2dtnA1 PRO 208 HG2 -0.52 0.03 0.06 -0.04 2.03 1.56 2dtnA1 PRO 208 HG3 -0.35 0.03 -0.02 -0.04 2.03 1.66 2dtnA1 PRO 208 HD2 -0.21 0.11 -0.19 -0.04 3.68 3.35 2dtnA1 PRO 208 HD3 0.08 -0.07 -0.19 -0.04 3.65 3.43 2dtnA1 ASP 209 H -0.30 0.13 -0.56 -0.55 8.40 7.12 2dtnA1 ASP 209 HA -0.18 0.14 0.53 -0.75 4.63 4.36 2dtnA1 ASP 209 HB2 0.02 0.01 -0.03 -0.04 2.71 2.66 2dtnA1 ASP 209 HB3 0.01 -0.02 0.09 -0.04 2.70 2.74 2dtnA1 PHE 210 H -0.28 0.51 -0.47 -0.55 8.34 7.55 2dtnA1 PHE 210 HA -0.21 -0.05 0.54 -0.75 4.62 4.14 2dtnA1 PHE 210 HB2 -0.25 0.03 0.04 -0.04 3.15 2.92 2dtnA1 PHE 210 HB3 -0.86 0.05 0.10 -0.04 3.06 2.30 2dtnA1 PHE 210 HD2 -0.27 -0.01 -0.15 -0.04 7.28 6.81 2dtnA1 PHE 210 HE2 -0.06 -0.00 -0.15 -0.04 7.38 7.13 2dtnA1 PHE 210 HZ -0.11 0.02 -0.21 -0.04 7.32 6.98 2dtnA1 THR 211 H -0.66 0.05 0.22 -0.55 8.28 7.33 2dtnA1 THR 211 HA -0.39 0.33 0.88 -0.75 4.39 4.45 2dtnA1 THR 211 HB -0.26 0.05 0.14 -0.04 4.32 4.21 2dtnA1 THR 211 HG23 -0.20 0.09 -0.10 -0.04 1.22 0.96 2dtnA1 PRO 212 HA -0.79 0.11 0.43 -0.51 4.44 3.68 2dtnA1 PRO 212 HB2 -0.26 0.02 0.02 -0.04 2.28 2.02 2dtnA1 PRO 212 HB3 -0.84 0.11 0.05 -0.04 2.02 1.30 2dtnA1 PRO 212 HG2 -0.07 0.09 0.02 -0.04 2.03 2.03 2dtnA1 PRO 212 HG3 -0.21 0.09 -0.11 -0.04 2.03 1.76 2dtnA1 PRO 212 HD2 -0.21 0.09 0.19 -0.04 3.68 3.71 2dtnA1 PRO 212 HD3 -0.27 0.21 0.17 -0.04 3.65 3.73 2dtnA1 LYS 213 H -0.33 0.12 -0.26 -0.55 8.42 7.40 2dtnA1 LYS 213 HA -0.21 0.14 0.37 -0.75 4.32 3.87 2dtnA1 LYS 213 HB2 -0.14 0.05 0.07 -0.04 1.87 1.81 2dtnA1 LYS 213 HB3 -0.19 -0.03 0.02 -0.04 1.79 1.55 2dtnA1 LYS 213 HG2 -0.10 -0.02 -0.15 -0.04 1.46 1.15 2dtnA1 LYS 213 HG3 -0.07 0.03 0.04 -0.04 1.46 1.41 2dtnA1 LYS 213 HD2 -0.06 0.01 -0.01 -0.04 1.69 1.60 2dtnA1 LYS 213 HD3 -0.07 -0.00 -0.03 -0.04 1.68 1.53 2dtnA1 LYS 213 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 2dtnA1 LYS 213 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.89 2dtnA1 ASP 214 H -0.47 0.11 -0.23 -0.55 8.40 7.26 2dtnA1 ASP 214 HA -0.20 0.04 0.39 -0.75 4.63 4.11 2dtnA1 ASP 214 HB2 -1.28 0.17 0.10 -0.04 2.71 1.66 2dtnA1 ASP 214 HB3 -0.23 0.00 0.02 -0.04 2.70 2.45 2dtnA1 LEU 215 H -0.73 0.30 -0.31 -0.55 8.37 7.08 2dtnA1 LEU 215 HA -0.14 -0.01 0.26 -0.75 4.35 3.71 2dtnA1 LEU 215 HB2 -0.72 -0.02 0.10 -0.04 1.64 0.95 2dtnA1 LEU 215 HB3 -1.17 0.11 -0.06 -0.04 1.64 0.49 2dtnA1 LEU 215 HG 0.11 -0.06 -0.07 -0.04 1.64 1.58 2dtnA1 LEU 215 HD13 -0.32 0.01 -0.07 -0.04 0.93 0.51 2dtnA1 LEU 215 HD23 -0.15 -0.01 -0.05 -0.04 0.89 0.65 2dtnA1 GLU 216 H -0.45 0.40 -0.30 -0.55 8.60 7.71 2dtnA1 GLU 216 HA -0.05 0.06 0.42 -0.75 4.29 3.97 2dtnA1 GLU 216 HB2 -0.11 0.11 0.19 -0.04 2.09 2.25 2dtnA1 GLU 216 HB3 0.03 -0.03 -0.01 -0.04 1.99 1.93 2dtnA1 GLU 216 HG2 0.44 0.02 -0.00 -0.04 2.34 2.76 2dtnA1 GLU 216 HG3 -0.21 0.11 0.02 -0.04 2.34 2.21 2dtnA1 ASN 217 H -0.11 0.46 -0.03 -0.55 8.53 8.30 2dtnA1 ASN 217 HA 0.01 0.02 0.42 -0.75 4.76 4.46 2dtnA1 ASN 217 HB2 -0.03 0.08 0.18 -0.04 2.88 3.07 2dtnA1 ASN 217 HB3 0.02 -0.03 0.02 -0.04 2.79 2.76 2dtnA1 ASN 217 HD21 -0.05 -0.05 -0.06 -0.04 7.03 6.82 2dtnA1 ASN 217 HD22 -0.07 -0.05 -0.00 -0.04 7.74 7.57 2dtnA1 ILE 218 H -0.07 0.58 -0.12 -0.55 8.25 8.09 2dtnA1 ILE 218 HA -0.03 -0.02 0.35 -0.75 4.18 3.73 2dtnA1 ILE 218 HB -0.12 0.14 0.08 -0.04 1.89 1.94 2dtnA1 ILE 218 HG12 0.08 -0.02 -0.03 -0.04 1.49 1.48 2dtnA1 ILE 218 HG13 0.04 0.01 0.01 -0.04 1.21 1.23 2dtnA1 ILE 218 HG23 -0.63 -0.01 -0.21 -0.04 0.93 0.03 2dtnA1 ILE 218 HD13 0.18 -0.03 -0.18 -0.04 0.88 0.81 2dtnA1 ILE 219 H -0.11 0.58 -0.20 -0.55 8.25 7.97 2dtnA1 ILE 219 HA -0.17 -0.01 0.41 -0.75 4.18 3.66 2dtnA1 ILE 219 HB 0.07 0.10 0.15 -0.04 1.89 2.17 2dtnA1 ILE 219 HG12 -0.15 -0.07 -0.01 -0.04 1.49 1.21 2dtnA1 ILE 219 HG13 -0.12 0.20 0.05 -0.04 1.21 1.30 2dtnA1 ILE 219 HG23 0.15 -0.01 -0.09 -0.04 0.93 0.94 2dtnA1 ILE 219 HD13 0.25 -0.01 -0.08 -0.04 0.88 1.00 2dtnA1 SER 220 H 0.06 0.57 -0.19 -0.55 8.46 8.36 2dtnA1 SER 220 HA 0.26 0.00 0.45 -0.75 4.49 4.45 2dtnA1 SER 220 HB2 0.10 0.01 0.13 -0.04 3.95 4.15 2dtnA1 SER 220 HB3 0.08 0.18 0.26 -0.04 3.93 4.41 2dtnA1 ASP 221 H 0.11 0.58 -0.04 -0.55 8.40 8.50 2dtnA1 ASP 221 HA 0.16 -0.03 0.39 -0.75 4.63 4.39 2dtnA1 ASP 221 HB2 0.37 0.14 0.12 -0.04 2.71 3.30 2dtnA1 ASP 221 HB3 0.32 -0.05 0.02 -0.04 2.70 2.95 2dtnA1 PHE 222 H 0.16 0.45 -0.32 -0.55 8.34 8.07 2dtnA1 PHE 222 HA 0.35 -0.02 0.35 -0.75 4.62 4.54 2dtnA1 PHE 222 HB2 -0.30 -0.02 0.08 -0.04 3.15 2.87 2dtnA1 PHE 222 HB3 -0.35 0.25 0.21 -0.04 3.06 3.13 2dtnA1 PHE 222 HD2 -0.39 0.00 -0.05 -0.04 7.28 6.80 2dtnA1 PHE 222 HE2 -0.05 0.01 -0.16 -0.04 7.38 7.13 2dtnA1 PHE 222 HZ -0.00 0.09 -0.08 -0.04 7.32 7.28 2dtnA1 TYR 223 H 0.04 0.48 -0.10 -0.55 8.29 8.16 2dtnA1 TYR 223 HA -0.16 0.01 0.40 -0.75 4.56 4.06 2dtnA1 TYR 223 HB2 0.07 0.13 0.16 -0.04 3.06 3.38 2dtnA1 TYR 223 HB3 0.03 -0.03 0.02 -0.04 2.98 2.96 2dtnA1 TYR 223 HD2 0.09 0.03 0.04 -0.04 7.15 7.27 2dtnA1 TYR 223 HE2 0.17 -0.10 0.02 -0.04 6.85 6.89 2dtnA1 LYS 224 H 0.14 0.38 -0.19 -0.55 8.42 8.20 2dtnA1 LYS 224 HA 0.06 -0.01 0.37 -0.75 4.32 3.99 2dtnA1 LYS 224 HB2 0.09 0.13 0.18 -0.04 1.87 2.23 2dtnA1 LYS 224 HB3 0.06 -0.07 0.01 -0.04 1.79 1.75 2dtnA1 LYS 224 HG2 0.07 -0.04 0.02 -0.04 1.46 1.47 2dtnA1 LYS 224 HG3 0.12 0.20 0.02 -0.04 1.46 1.75 2dtnA1 LYS 224 HD2 0.09 -0.03 -0.03 -0.04 1.69 1.68 2dtnA1 LYS 224 HD3 0.06 -0.03 -0.01 -0.04 1.68 1.66 2dtnA1 LYS 224 HE2 0.06 -0.01 -0.02 -0.04 2.99 2.98 2dtnA1 LYS 224 HE3 0.08 0.00 -0.08 -0.04 2.99 2.95 2dtnA1 ARG 225 H 0.02 0.59 -0.17 -0.55 8.46 8.34 2dtnA1 ARG 225 HA -0.01 -0.06 0.40 -0.75 4.34 3.90 2dtnA1 ARG 225 HB2 -0.10 0.24 0.16 -0.04 1.90 2.16 2dtnA1 ARG 225 HB3 -0.06 -0.10 0.04 -0.04 1.80 1.65 2dtnA1 ARG 225 HG2 -0.02 -0.10 0.04 -0.04 1.67 1.56 2dtnA1 ARG 225 HG3 0.10 0.20 0.02 -0.04 1.67 1.95 2dtnA1 ARG 225 HD2 0.03 0.01 0.00 -0.04 3.22 3.22 2dtnA1 ARG 225 HD3 -0.09 -0.05 0.03 -0.04 3.22 3.06 2dtnA1 VAL 226 H -0.16 0.37 -0.33 -0.55 8.24 7.56 2dtnA1 VAL 226 HA -0.09 0.07 0.48 -0.75 4.13 3.83 2dtnA1 VAL 226 HB -0.12 0.03 0.13 -0.04 2.12 2.12 2dtnA1 VAL 226 HG13 -0.05 -0.03 0.05 -0.04 0.97 0.90 2dtnA1 VAL 226 HG23 -0.61 0.07 -0.03 -0.04 0.95 0.34