============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. HIS 5 0.900 98.091 21.693 62.856 -99.200 -91.000 PHE 13 1.000 89.073 18.151 56.284 -99.200 -91.000 TYR 18 0.840 90.259 25.744 37.765 -99.200 -91.000 TYR 26 0.840 96.302 38.381 45.636 -99.200 -91.000 PHE 27 1.000 94.196 40.816 51.031 -99.200 -91.000 HIS 29 0.900 84.345 40.044 53.787 -99.200 -91.000 TRP 31 1.040 87.095 40.825 58.288 -99.200 -91.000 TRP6 31 1.020 88.192 38.788 58.828 -99.200 -91.000 PHE 36 1.000 99.690 39.219 54.299 -99.200 -91.000 PHE 52 1.000 105.875 34.127 59.243 -99.200 -91.000 PHE 55 1.000 100.904 33.525 61.433 -99.200 -91.000 TYR 67 0.840 92.379 25.147 61.182 -99.200 -91.000 TYR 72 0.840 95.280 31.939 55.341 -99.200 -91.000 TYR 73 0.840 94.224 36.892 54.791 -99.200 -91.000 HIS 75 0.900 92.790 29.371 60.052 -99.200 -91.000 TRP 76 1.040 97.194 34.683 58.724 -99.200 -91.000 TRP6 76 1.020 98.642 35.977 57.372 -99.200 -91.000 TYR 82 0.840 98.082 31.709 72.405 -99.200 -91.000 PHE 102 1.000 86.430 49.207 66.796 -99.200 -91.000 TYR 127 0.840 111.165 45.371 50.007 -99.200 -91.000 PHE 142 1.000 119.138 10.744 61.512 -99.200 -91.000 HIS 154 0.900 101.348 10.318 68.560 -99.200 -91.000 HIS 158 0.900 104.183 24.717 65.970 -99.200 -91.000 PHE 161 1.000 107.424 13.058 63.242 -99.200 -91.000 TYR 164 0.840 101.766 13.561 55.558 -99.200 -91.000 TYR 169 0.840 111.310 1.338 58.437 -99.200 -91.000 TYR 176 0.840 116.325 21.497 53.466 -99.200 -91.000 HIS 179 0.900 116.495 25.874 58.270 -99.200 -91.000 PHE 181 1.000 112.875 21.004 68.080 -99.200 -91.000 HIS 187 0.900 104.557 25.783 72.997 -99.200 -91.000 TYR 195 0.840 123.446 19.949 61.812 -99.200 -91.000 TYR 197 0.840 119.086 15.549 58.965 -99.200 -91.000 PHE 201 1.000 108.912 10.109 55.110 -99.200 -91.000 TRP 207 1.040 99.698 7.919 51.366 -99.200 -91.000 TRP6 207 1.020 99.030 9.276 53.217 -99.200 -91.000 TYR 209 0.840 96.197 4.685 49.202 -99.200 -91.000 TYR 216 0.840 111.120 14.203 47.166 -99.200 -91.000 TRP 220 1.040 113.920 21.487 62.764 -99.200 -91.000 TRP6 220 1.020 112.112 22.300 61.483 -99.200 -91.000 TYR 223 0.840 110.064 17.109 64.142 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dppB1 MET 1 HA -0.03 0.15 0.18 -0.75 4.52 4.07 2dppB1 MET 1 HB2 -0.07 -0.07 -0.01 -0.04 2.15 1.95 2dppB1 MET 1 HB3 -0.01 0.22 -0.11 -0.04 2.03 2.09 2dppB1 MET 1 HG2 -0.05 -0.08 -0.09 -0.04 2.63 2.37 2dppB1 MET 1 HG3 -0.23 -0.18 -0.17 -0.04 2.56 1.94 2dppB1 MET 1 HE3 -0.16 -0.02 -0.09 -0.04 2.10 1.79 2dppB1 ASN 2 H -0.06 0.13 0.03 -0.55 8.53 8.08 2dppB1 ASN 2 HA -0.06 0.17 0.80 -0.75 4.76 4.92 2dppB1 ASN 2 HB2 -0.09 -0.04 0.22 -0.04 2.88 2.93 2dppB1 ASN 2 HB3 -0.08 -0.00 0.17 -0.04 2.79 2.84 2dppB1 ASN 2 HD21 -0.31 0.01 0.01 -0.04 7.03 6.70 2dppB1 ASN 2 HD22 -0.20 -0.04 0.04 -0.04 7.74 7.50 2dppB1 GLY 3 H -0.31 0.36 -0.16 -0.55 8.43 7.78 2dppB1 GLY 3 HA2 -0.17 0.16 0.49 -0.51 4.01 3.99 2dppB1 GLY 3 HA3 -0.35 0.07 0.27 -0.51 4.01 3.49 2dppB1 ILE 4 H -0.21 0.20 0.14 -0.55 8.25 7.84 2dppB1 ILE 4 HA -0.02 0.14 0.22 -0.75 4.18 3.77 2dppB1 ILE 4 HB -0.08 0.02 -0.16 -0.04 1.89 1.64 2dppB1 ILE 4 HG12 -0.03 -0.01 0.05 -0.04 1.49 1.46 2dppB1 ILE 4 HG13 -0.11 -0.00 0.12 -0.04 1.21 1.18 2dppB1 ILE 4 HG23 0.12 0.01 0.02 -0.04 0.93 1.03 2dppB1 ILE 4 HD13 -0.61 -0.03 -0.08 -0.04 0.88 0.12 2dppB1 HIS 5 H -0.39 0.06 -0.43 -0.55 8.41 7.10 2dppB1 HIS 5 HA -0.36 0.09 0.55 -0.75 4.63 4.15 2dppB1 HIS 5 HB2 -0.06 -0.03 0.04 -0.04 3.26 3.17 2dppB1 HIS 5 HB3 -0.46 0.03 0.01 -0.04 3.20 2.74 2dppB1 HIS 5 HD2 -0.02 -0.03 -0.03 -0.04 6.97 6.85 2dppB1 HIS 5 HE1 -0.02 0.06 -0.00 -0.04 7.75 7.74 2dppB1 ASP 6 H 0.26 0.54 -0.36 -0.55 8.40 8.29 2dppB1 ASP 6 HA 0.15 0.01 0.46 -0.75 4.63 4.50 2dppB1 ASP 6 HB2 0.40 0.05 0.10 -0.04 2.71 3.22 2dppB1 ASP 6 HB3 0.12 0.19 0.21 -0.04 2.70 3.18 2dppB1 VAL 7 H 0.09 0.27 0.11 -0.55 8.24 8.16 2dppB1 VAL 7 HA 0.16 0.25 0.51 -0.75 4.13 4.29 2dppB1 VAL 7 HB 0.01 -0.06 0.06 -0.04 2.12 2.08 2dppB1 VAL 7 HG13 -0.01 0.01 -0.17 -0.04 0.97 0.75 2dppB1 VAL 7 HG23 -0.05 0.00 -0.03 -0.04 0.95 0.82 2dppB1 GLY 8 H 0.15 0.03 -0.17 -0.55 8.43 7.90 2dppB1 GLY 8 HA2 -0.05 -0.01 0.24 -0.51 4.01 3.69 2dppB1 GLY 8 HA3 -0.02 -0.00 0.28 -0.51 4.01 3.75 2dppB1 GLY 9 H -0.11 0.08 0.20 -0.55 8.43 8.06 2dppB1 GLY 9 HA2 -0.39 -0.04 0.35 -0.51 4.01 3.42 2dppB1 GLY 9 HA3 0.20 0.16 0.68 -0.51 4.01 4.54 2dppB1 MET 10 H 0.09 0.51 0.02 -0.55 8.47 8.54 2dppB1 MET 10 HA 0.05 0.11 0.55 -0.75 4.52 4.47 2dppB1 MET 10 HB2 0.35 0.06 0.08 -0.04 2.15 2.61 2dppB1 MET 10 HB3 0.10 -0.00 0.02 -0.04 2.03 2.11 2dppB1 MET 10 HG2 0.09 -0.03 -0.03 -0.04 2.63 2.61 2dppB1 MET 10 HG3 0.15 0.07 -0.17 -0.04 2.56 2.57 2dppB1 MET 10 HE3 -0.01 -0.01 -0.02 -0.04 2.10 2.02 2dppB1 ASP 11 H -0.04 0.23 0.23 -0.55 8.40 8.26 2dppB1 ASP 11 HA -0.01 0.12 0.73 -0.75 4.63 4.71 2dppB1 ASP 11 HB2 -0.05 0.02 0.04 -0.04 2.71 2.68 2dppB1 ASP 11 HB3 -0.04 -0.05 0.04 -0.04 2.70 2.61 2dppB1 GLY 12 H -0.04 0.11 0.16 -0.55 8.43 8.12 2dppB1 GLY 12 HA2 -0.08 0.00 0.33 -0.51 4.01 3.75 2dppB1 GLY 12 HA3 -0.20 0.23 0.66 -0.51 4.01 4.19 2dppB1 PHE 13 H 0.06 0.10 -0.22 -0.55 8.34 7.73 2dppB1 PHE 13 HA 0.02 0.17 0.47 -0.75 4.62 4.52 2dppB1 PHE 13 HB2 0.01 -0.00 -0.01 -0.04 3.15 3.11 2dppB1 PHE 13 HB3 0.02 0.02 0.06 -0.04 3.06 3.12 2dppB1 PHE 13 HD2 0.03 0.02 -0.09 -0.04 7.28 7.20 2dppB1 PHE 13 HE2 0.06 0.01 -0.05 -0.04 7.38 7.35 2dppB1 PHE 13 HZ 0.06 0.03 -0.04 -0.04 7.32 7.33 2dppB1 GLY 14 H 0.06 -0.14 -0.34 -0.55 8.43 7.47 2dppB1 GLY 14 HA2 0.03 -0.05 0.24 -0.51 4.01 3.72 2dppB1 GLY 14 HA3 0.06 0.15 0.39 -0.51 4.01 4.09 2dppB1 LYS 15 H 0.03 0.08 0.11 -0.55 8.42 8.08 2dppB1 LYS 15 HA 0.02 0.05 0.43 -0.75 4.32 4.07 2dppB1 LYS 15 HB2 0.01 -0.01 0.09 -0.04 1.87 1.92 2dppB1 LYS 15 HB3 0.02 -0.04 0.12 -0.04 1.79 1.84 2dppB1 LYS 15 HG2 0.03 -0.03 -0.18 -0.04 1.46 1.23 2dppB1 LYS 15 HG3 0.03 0.22 -0.26 -0.04 1.46 1.41 2dppB1 LYS 15 HD2 0.02 0.00 0.00 -0.04 1.69 1.67 2dppB1 LYS 15 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 2dppB1 LYS 15 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 2dppB1 LYS 15 HE3 0.03 0.03 -0.05 -0.04 2.99 2.95 2dppB1 VAL 16 H 0.02 0.07 0.14 -0.55 8.24 7.92 2dppB1 VAL 16 HA 0.02 0.13 0.64 -0.75 4.13 4.17 2dppB1 VAL 16 HB 0.03 -0.05 0.14 -0.04 2.12 2.20 2dppB1 VAL 16 HG13 0.04 -0.00 -0.16 -0.04 0.97 0.81 2dppB1 VAL 16 HG23 0.01 0.02 0.01 -0.04 0.95 0.95 2dppB1 MET 17 H 0.02 0.19 0.05 -0.55 8.47 8.18 2dppB1 MET 17 HA 0.05 0.09 0.64 -0.75 4.52 4.55 2dppB1 MET 17 HB2 -0.00 -0.03 0.18 -0.04 2.15 2.26 2dppB1 MET 17 HB3 0.01 0.03 0.07 -0.04 2.03 2.10 2dppB1 MET 17 HG2 0.02 0.06 0.05 -0.04 2.63 2.72 2dppB1 MET 17 HG3 0.01 -0.01 0.04 -0.04 2.56 2.57 2dppB1 MET 17 HE3 0.03 0.06 -0.22 -0.04 2.10 1.93 2dppB1 TYR 18 H 0.16 0.32 -0.05 -0.55 8.29 8.17 2dppB1 TYR 18 HA -0.02 0.01 0.43 -0.75 4.56 4.23 2dppB1 TYR 18 HB2 -0.01 0.01 0.05 -0.04 3.06 3.07 2dppB1 TYR 18 HB3 -0.01 -0.00 0.09 -0.04 2.98 3.01 2dppB1 TYR 18 HD2 -0.01 0.01 -0.10 -0.04 7.15 7.01 2dppB1 TYR 18 HE2 -0.01 -0.02 -0.07 -0.04 6.85 6.71 2dppB1 VAL 19 H -0.42 0.28 0.16 -0.55 8.24 7.72 2dppB1 VAL 19 HA -0.37 0.06 0.34 -0.75 4.13 3.40 2dppB1 VAL 19 HB -0.14 0.09 0.05 -0.04 2.12 2.07 2dppB1 VAL 19 HG13 -0.14 0.03 -0.09 -0.04 0.97 0.73 2dppB1 VAL 19 HG23 -0.14 0.03 -0.21 -0.04 0.95 0.59 2dppB1 LYS 20 H -0.35 0.13 0.04 -0.55 8.42 7.69 2dppB1 LYS 20 HA -0.27 0.08 0.55 -0.75 4.32 3.92 2dppB1 LYS 20 HB2 -0.11 -0.04 0.05 -0.04 1.87 1.74 2dppB1 LYS 20 HB3 -0.06 -0.04 0.01 -0.04 1.79 1.65 2dppB1 LYS 20 HG2 0.04 0.04 0.05 -0.04 1.46 1.55 2dppB1 LYS 20 HG3 -0.05 0.03 0.06 -0.04 1.46 1.46 2dppB1 LYS 20 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.61 2dppB1 LYS 20 HD3 0.02 0.01 0.01 -0.04 1.68 1.69 2dppB1 LYS 20 HE2 0.02 0.02 0.00 -0.04 2.99 2.99 2dppB1 LYS 20 HE3 0.02 0.02 -0.00 -0.04 2.99 2.99 2dppB1 GLU 21 H -0.07 0.14 0.18 -0.55 8.60 8.30 2dppB1 GLU 21 HA -0.09 0.16 0.19 -0.75 4.29 3.79 2dppB1 GLU 21 HB2 -0.03 0.06 0.07 -0.04 2.09 2.15 2dppB1 GLU 21 HB3 -0.03 0.04 0.14 -0.04 1.99 2.10 2dppB1 GLU 21 HG2 -0.02 -0.13 0.14 -0.04 2.34 2.28 2dppB1 GLU 21 HG3 -0.03 0.04 -0.02 -0.04 2.34 2.29 2dppB1 GLU 22 H -0.06 0.03 -0.17 -0.55 8.60 7.86 2dppB1 GLU 22 HA -0.08 0.13 0.33 -0.75 4.29 3.92 2dppB1 GLU 22 HB2 -0.06 0.05 0.09 -0.04 2.09 2.12 2dppB1 GLU 22 HB3 -0.05 -0.01 0.07 -0.04 1.99 1.96 2dppB1 GLU 22 HG2 -0.04 -0.12 -0.01 -0.04 2.34 2.13 2dppB1 GLU 22 HG3 -0.05 0.05 -0.18 -0.04 2.34 2.13 2dppB1 GLU 23 H -0.09 0.27 -0.49 -0.55 8.60 7.74 2dppB1 GLU 23 HA -0.08 0.15 0.73 -0.75 4.29 4.33 2dppB1 GLU 23 HB2 -0.10 0.03 0.05 -0.04 2.09 2.03 2dppB1 GLU 23 HB3 -0.08 -0.01 0.11 -0.04 1.99 1.98 2dppB1 GLU 23 HG2 -0.05 0.03 0.01 -0.04 2.34 2.29 2dppB1 GLU 23 HG3 -0.06 -0.06 -0.20 -0.04 2.34 1.98 2dppB1 ASP 24 H -0.11 0.55 -0.30 -0.55 8.40 8.00 2dppB1 ASP 24 HA -0.09 0.04 0.28 -0.75 4.63 4.10 2dppB1 ASP 24 HB2 -0.11 0.02 -0.08 -0.04 2.71 2.50 2dppB1 ASP 24 HB3 -0.07 0.01 0.19 -0.04 2.70 2.80 2dppB1 ILE 25 H -0.09 0.27 0.15 -0.55 8.25 8.04 2dppB1 ILE 25 HA -0.20 0.08 0.35 -0.75 4.18 3.66 2dppB1 ILE 25 HB -0.09 -0.07 0.04 -0.04 1.89 1.72 2dppB1 ILE 25 HG12 -0.06 0.04 0.01 -0.04 1.49 1.44 2dppB1 ILE 25 HG13 -0.06 -0.03 -0.07 -0.04 1.21 1.01 2dppB1 ILE 25 HG23 -0.09 0.05 -0.06 -0.04 0.93 0.78 2dppB1 ILE 25 HD13 -0.04 -0.04 -0.23 -0.04 0.88 0.53 2dppB1 TYR 26 H -0.22 0.09 0.15 -0.55 8.29 7.76 2dppB1 TYR 26 HA -0.36 0.13 0.53 -0.75 4.56 4.11 2dppB1 TYR 26 HB2 -0.21 -0.06 0.18 -0.04 3.06 2.93 2dppB1 TYR 26 HB3 -1.20 -0.02 -0.00 -0.04 2.98 1.72 2dppB1 TYR 26 HD2 -0.10 0.02 -0.02 -0.04 7.15 7.01 2dppB1 TYR 26 HE2 -0.07 0.01 0.00 -0.04 6.85 6.76 2dppB1 PHE 27 H 0.06 0.18 0.02 -0.55 8.34 8.05 2dppB1 PHE 27 HA -0.08 0.11 0.81 -0.75 4.62 4.71 2dppB1 PHE 27 HB2 -0.08 0.04 0.04 -0.04 3.15 3.11 2dppB1 PHE 27 HB3 -0.17 -0.04 -0.01 -0.04 3.06 2.79 2dppB1 PHE 27 HD2 -0.23 -0.04 -0.09 -0.04 7.28 6.88 2dppB1 PHE 27 HE2 -0.38 0.05 -0.09 -0.04 7.38 6.92 2dppB1 PHE 27 HZ -0.22 0.04 -0.04 -0.04 7.32 7.06 2dppB1 THR 28 H 0.02 0.12 0.15 -0.55 8.28 8.02 2dppB1 THR 28 HA -0.08 0.28 0.99 -0.75 4.39 4.82 2dppB1 THR 28 HB -0.19 0.03 0.13 -0.04 4.32 4.25 2dppB1 THR 28 HG23 -0.03 0.02 -0.13 -0.04 1.22 1.04 2dppB1 HIS 29 H -0.04 0.04 0.11 -0.55 8.41 7.98 2dppB1 HIS 29 HA -0.03 0.30 0.91 -0.75 4.63 5.05 2dppB1 HIS 29 HB2 -0.65 -0.13 0.06 -0.04 3.26 2.50 2dppB1 HIS 29 HB3 0.06 0.01 0.07 -0.04 3.20 3.30 2dppB1 HIS 29 HD2 0.18 0.02 0.03 -0.04 6.97 7.16 2dppB1 HIS 29 HE1 0.07 0.04 -0.03 -0.04 7.75 7.79 2dppB1 ASP 30 H 0.07 0.28 0.14 -0.55 8.40 8.34 2dppB1 ASP 30 HA -0.09 0.07 0.40 -0.75 4.63 4.25 2dppB1 ASP 30 HB2 0.06 0.07 0.14 -0.04 2.71 2.94 2dppB1 ASP 30 HB3 0.01 0.04 0.06 -0.04 2.70 2.77 2dppB1 TRP 31 H 0.25 0.14 -0.20 -0.55 7.97 7.61 2dppB1 TRP 31 HA -0.03 0.11 0.42 -0.75 4.62 4.36 2dppB1 TRP 31 HB2 -0.02 0.06 0.06 -0.04 3.23 3.28 2dppB1 TRP 31 HB3 -0.02 0.08 0.07 -0.04 3.23 3.32 2dppB1 TRP 31 HD1 0.02 -0.00 0.01 -0.04 7.22 7.21 2dppB1 TRP 31 HE1 -0.36 0.05 -0.01 -0.04 10.20 9.84 2dppB1 TRP 31 HE3 0.03 -0.03 -0.29 -0.04 7.59 7.26 2dppB1 TRP 31 HZ2 -0.12 0.08 0.00 -0.04 7.44 7.36 2dppB1 TRP 31 HZ3 0.07 0.04 -0.54 -0.04 7.13 6.66 2dppB1 TRP 31 HH2 0.01 0.08 -0.05 -0.04 7.19 7.19 2dppB1 GLU 32 H -0.68 0.30 -0.28 -0.55 8.60 7.39 2dppB1 GLU 32 HA -0.62 0.06 0.42 -0.75 4.29 3.40 2dppB1 GLU 32 HB2 -0.26 0.04 0.15 -0.04 2.09 1.98 2dppB1 GLU 32 HB3 -0.55 0.03 0.09 -0.04 1.99 1.52 2dppB1 GLU 32 HG2 -1.22 -0.01 0.03 -0.04 2.34 1.10 2dppB1 GLU 32 HG3 -1.43 -0.03 0.06 -0.04 2.34 0.90 2dppB1 ARG 33 H -0.41 0.21 -0.09 -0.55 8.46 7.61 2dppB1 ARG 33 HA -0.79 0.04 0.52 -0.75 4.34 3.35 2dppB1 ARG 33 HB2 -0.28 0.14 0.17 -0.04 1.90 1.89 2dppB1 ARG 33 HB3 -0.42 0.01 0.02 -0.04 1.80 1.37 2dppB1 ARG 33 HG2 -1.47 -0.01 0.01 -0.04 1.67 0.16 2dppB1 ARG 33 HG3 -0.50 -0.01 0.03 -0.04 1.67 1.15 2dppB1 ARG 33 HD2 -0.21 -0.01 -0.01 -0.04 3.22 2.96 2dppB1 ARG 33 HD3 -0.30 0.02 -0.01 -0.04 3.22 2.89 2dppB1 LEU 34 H -0.09 0.55 0.02 -0.55 8.37 8.31 2dppB1 LEU 34 HA 0.01 0.00 0.46 -0.75 4.35 4.06 2dppB1 LEU 34 HB2 0.07 0.02 0.14 -0.04 1.64 1.83 2dppB1 LEU 34 HB3 0.14 0.12 0.03 -0.04 1.64 1.88 2dppB1 LEU 34 HG 0.02 0.01 0.00 -0.04 1.64 1.63 2dppB1 LEU 34 HD13 0.03 0.00 -0.05 -0.04 0.93 0.87 2dppB1 LEU 34 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 2dppB1 ALA 35 H 0.10 0.64 -0.16 -0.55 8.40 8.43 2dppB1 ALA 35 HA 0.26 -0.00 0.38 -0.75 4.34 4.22 2dppB1 ALA 35 HB3 0.32 0.02 0.11 -0.04 1.41 1.82 2dppB1 PHE 36 H 0.13 0.45 -0.14 -0.55 8.34 8.23 2dppB1 PHE 36 HA 0.64 -0.01 0.44 -0.75 4.62 4.94 2dppB1 PHE 36 HB2 -0.08 0.08 0.20 -0.04 3.15 3.30 2dppB1 PHE 36 HB3 0.03 0.03 0.06 -0.04 3.06 3.14 2dppB1 PHE 36 HD2 0.22 -0.02 0.00 -0.04 7.28 7.44 2dppB1 PHE 36 HE2 0.22 0.01 -0.01 -0.04 7.38 7.56 2dppB1 PHE 36 HZ 0.32 0.02 -0.01 -0.04 7.32 7.60 2dppB1 GLY 37 H 0.17 0.46 -0.10 -0.55 8.43 8.41 2dppB1 GLY 37 HA2 0.15 -0.00 0.39 -0.51 4.01 4.04 2dppB1 GLY 37 HA3 0.09 0.05 0.27 -0.51 4.01 3.91 2dppB1 LEU 38 H 0.16 0.53 -0.20 -0.55 8.37 8.30 2dppB1 LEU 38 HA 0.07 0.04 0.52 -0.75 4.35 4.22 2dppB1 LEU 38 HB2 0.16 0.11 0.14 -0.04 1.64 2.01 2dppB1 LEU 38 HB3 0.09 -0.03 -0.02 -0.04 1.64 1.64 2dppB1 LEU 38 HG 0.08 0.08 -0.03 -0.04 1.64 1.73 2dppB1 LEU 38 HD13 0.10 -0.02 -0.10 -0.04 0.93 0.86 2dppB1 LEU 38 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 2dppB1 VAL 39 H 0.19 0.50 -0.08 -0.55 8.24 8.30 2dppB1 VAL 39 HA -0.02 0.06 0.37 -0.75 4.13 3.79 2dppB1 VAL 39 HB 0.02 0.09 0.18 -0.04 2.12 2.37 2dppB1 VAL 39 HG13 -0.77 -0.02 -0.14 -0.04 0.97 0.01 2dppB1 VAL 39 HG23 0.13 0.04 0.04 -0.04 0.95 1.11 2dppB1 ALA 40 H 0.13 0.58 0.02 -0.55 8.40 8.58 2dppB1 ALA 40 HA -0.06 0.05 0.44 -0.75 4.34 4.02 2dppB1 ALA 40 HB3 0.15 0.01 0.04 -0.04 1.41 1.58 2dppB1 GLY 41 H 0.06 0.33 -0.37 -0.55 8.43 7.91 2dppB1 GLY 41 HA2 0.02 -0.04 0.39 -0.51 4.01 3.88 2dppB1 GLY 41 HA3 0.03 0.16 0.32 -0.51 4.01 4.01 2dppB1 CYS 42 H -0.00 0.52 -0.24 -0.55 8.50 8.23 2dppB1 CYS 42 HA -0.02 0.02 0.40 -0.75 4.58 4.23 2dppB1 CYS 42 HB2 -0.03 0.09 0.20 -0.04 2.97 3.18 2dppB1 CYS 42 HB3 -0.03 0.28 0.06 -0.04 2.97 3.24 2dppB1 MET 43 H -0.09 0.42 -0.17 -0.55 8.47 8.08 2dppB1 MET 43 HA -0.13 0.23 0.26 -0.75 4.52 4.13 2dppB1 MET 43 HB2 -0.30 0.17 0.11 -0.04 2.15 2.09 2dppB1 MET 43 HB3 -0.21 -0.02 0.02 -0.04 2.03 1.78 2dppB1 MET 43 HG2 -0.23 0.06 -0.25 -0.04 2.63 2.16 2dppB1 MET 43 HG3 -0.31 0.02 -0.25 -0.04 2.56 1.97 2dppB1 MET 43 HE3 -1.39 -0.03 -0.25 -0.04 2.10 0.40 2dppB1 ALA 44 H -0.05 0.53 -0.22 -0.55 8.40 8.11 2dppB1 ALA 44 HA -0.03 -0.00 0.30 -0.75 4.34 3.85 2dppB1 ALA 44 HB3 -0.00 0.03 0.05 -0.04 1.41 1.44 2dppB1 GLN 45 H -0.03 0.30 -0.85 -0.55 8.47 7.34 2dppB1 GLN 45 HA -0.01 0.09 0.67 -0.75 4.36 4.35 2dppB1 GLN 45 HB2 -0.02 0.09 -0.01 -0.04 2.15 2.17 2dppB1 GLN 45 HB3 -0.01 -0.07 0.11 -0.04 2.02 2.01 2dppB1 GLN 45 HG2 -0.00 -0.07 -0.05 -0.04 2.40 2.24 2dppB1 GLN 45 HG3 -0.00 0.14 -0.06 -0.04 2.39 2.42 2dppB1 GLN 45 HE21 0.00 -0.10 -0.07 -0.04 6.97 6.77 2dppB1 GLN 45 HE22 -0.00 0.26 -0.08 -0.04 7.69 7.83 2dppB1 GLY 46 H -0.05 0.55 -0.01 -0.55 8.43 8.37 2dppB1 GLY 46 HA2 -0.05 0.07 0.28 -0.51 4.01 3.80 2dppB1 GLY 46 HA3 -0.03 -0.02 0.16 -0.51 4.01 3.61 2dppB1 LEU 47 H -0.04 0.67 -0.11 -0.55 8.37 8.34 2dppB1 LEU 47 HA -0.03 0.11 0.63 -0.75 4.35 4.31 2dppB1 LEU 47 HB2 -0.02 0.11 0.17 -0.04 1.64 1.85 2dppB1 LEU 47 HB3 -0.02 -0.06 -0.09 -0.04 1.64 1.42 2dppB1 LEU 47 HG -0.01 0.05 -0.05 -0.04 1.64 1.58 2dppB1 LEU 47 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 2dppB1 LEU 47 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.80 2dppB1 GLY 48 H -0.03 0.20 0.07 -0.55 8.43 8.12 2dppB1 GLY 48 HA2 -0.04 0.10 0.21 -0.51 4.01 3.77 2dppB1 GLY 48 HA3 -0.03 0.06 0.37 -0.51 4.01 3.89 2dppB1 MET 49 H -0.06 0.31 -1.07 -0.55 8.47 7.10 2dppB1 MET 49 HA -0.06 0.03 0.62 -0.75 4.52 4.36 2dppB1 MET 49 HB2 -0.12 0.06 -0.01 -0.04 2.15 2.05 2dppB1 MET 49 HB3 -0.05 0.08 -0.31 -0.04 2.03 1.72 2dppB1 MET 49 HG2 -0.08 0.15 -0.16 -0.04 2.63 2.50 2dppB1 MET 49 HG3 -0.18 -0.02 -0.10 -0.04 2.56 2.22 2dppB1 MET 49 HE3 0.02 0.01 -0.23 -0.04 2.10 1.85 2dppB1 LYS 50 H -0.06 0.10 0.09 -0.55 8.42 7.99 2dppB1 LYS 50 HA -0.06 0.22 0.75 -0.75 4.32 4.48 2dppB1 LYS 50 HB2 -0.03 -0.07 -0.03 -0.04 1.87 1.70 2dppB1 LYS 50 HB3 -0.03 0.06 0.11 -0.04 1.79 1.88 2dppB1 LYS 50 HG2 -0.03 -0.04 0.01 -0.04 1.46 1.35 2dppB1 LYS 50 HG3 -0.02 -0.00 0.00 -0.04 1.46 1.40 2dppB1 LYS 50 HD2 -0.03 0.03 0.02 -0.04 1.69 1.67 2dppB1 LYS 50 HD3 -0.04 -0.05 -0.30 -0.04 1.68 1.25 2dppB1 LYS 50 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.86 2dppB1 LYS 50 HE3 -0.02 -0.06 -0.01 -0.04 2.99 2.87 2dppB1 ALA 51 H -0.10 0.02 -0.02 -0.55 8.40 7.75 2dppB1 ALA 51 HA -0.18 0.24 0.31 -0.75 4.34 3.96 2dppB1 ALA 51 HB3 0.03 0.01 0.04 -0.04 1.41 1.46 2dppB1 PHE 52 H 0.23 0.23 0.09 -0.55 8.34 8.34 2dppB1 PHE 52 HA -0.05 0.17 0.60 -0.75 4.62 4.58 2dppB1 PHE 52 HB2 -0.02 0.04 0.08 -0.04 3.15 3.21 2dppB1 PHE 52 HB3 0.01 0.03 0.05 -0.04 3.06 3.11 2dppB1 PHE 52 HD2 -0.41 -0.02 -0.02 -0.04 7.28 6.79 2dppB1 PHE 52 HE2 -0.55 0.03 -0.07 -0.04 7.38 6.75 2dppB1 PHE 52 HZ -0.24 0.03 -0.07 -0.04 7.32 7.00 2dppB1 ASP 53 H 0.07 0.11 -0.18 -0.55 8.40 7.85 2dppB1 ASP 53 HA -0.02 0.11 0.43 -0.75 4.63 4.39 2dppB1 ASP 53 HB2 -0.05 0.05 -0.21 -0.04 2.71 2.46 2dppB1 ASP 53 HB3 -0.07 0.07 -0.03 -0.04 2.70 2.63 2dppB1 GLU 54 H -0.05 0.09 -0.24 -0.55 8.60 7.85 2dppB1 GLU 54 HA -0.14 0.23 0.24 -0.75 4.29 3.86 2dppB1 GLU 54 HB2 -0.05 -0.05 0.11 -0.04 2.09 2.06 2dppB1 GLU 54 HB3 -0.03 0.13 0.13 -0.04 1.99 2.18 2dppB1 GLU 54 HG2 -0.04 0.12 0.07 -0.04 2.34 2.45 2dppB1 GLU 54 HG3 -0.07 0.07 0.08 -0.04 2.34 2.38 2dppB1 PHE 55 H 0.06 0.03 -0.52 -0.55 8.34 7.36 2dppB1 PHE 55 HA -0.14 0.07 0.26 -0.75 4.62 4.05 2dppB1 PHE 55 HB2 -0.30 0.05 0.00 -0.04 3.15 2.86 2dppB1 PHE 55 HB3 -0.18 -0.05 0.14 -0.04 3.06 2.93 2dppB1 PHE 55 HD2 -0.16 0.04 -0.08 -0.04 7.28 7.04 2dppB1 PHE 55 HE2 -0.61 -0.01 -0.05 -0.04 7.38 6.66 2dppB1 PHE 55 HZ -2.25 -0.03 -0.07 -0.04 7.32 4.93 2dppB1 ARG 56 H 0.08 0.62 -0.10 -0.55 8.46 8.51 2dppB1 ARG 56 HA -0.19 0.00 0.31 -0.75 4.34 3.70 2dppB1 ARG 56 HB2 -0.09 0.06 0.12 -0.04 1.90 1.94 2dppB1 ARG 56 HB3 0.08 -0.02 -0.01 -0.04 1.80 1.81 2dppB1 ARG 56 HG2 0.25 -0.04 -0.02 -0.04 1.67 1.82 2dppB1 ARG 56 HG3 0.34 0.14 0.06 -0.04 1.67 2.17 2dppB1 ARG 56 HD2 0.22 -0.02 -0.07 -0.04 3.22 3.31 2dppB1 ARG 56 HD3 0.17 0.01 -0.03 -0.04 3.22 3.33 2dppB1 ILE 57 H -0.42 0.55 -0.07 -0.55 8.25 7.77 2dppB1 ILE 57 HA -0.21 0.01 0.49 -0.75 4.18 3.72 2dppB1 ILE 57 HB -0.54 -0.05 0.08 -0.04 1.89 1.33 2dppB1 ILE 57 HG12 -0.17 -0.03 -0.04 -0.04 1.49 1.22 2dppB1 ILE 57 HG13 -0.15 0.02 -0.09 -0.04 1.21 0.95 2dppB1 ILE 57 HG23 -0.24 0.03 -0.02 -0.04 0.93 0.66 2dppB1 ILE 57 HD13 0.02 -0.02 0.01 -0.04 0.88 0.85 2dppB1 GLY 58 H -0.22 0.47 -0.26 -0.55 8.43 7.87 2dppB1 GLY 58 HA2 -0.67 0.01 0.30 -0.51 4.01 3.14 2dppB1 GLY 58 HA3 -0.21 0.04 0.29 -0.51 4.01 3.62 2dppB1 ILE 59 H -0.26 0.38 -0.30 -0.55 8.25 7.52 2dppB1 ILE 59 HA -0.16 0.03 0.44 -0.75 4.18 3.73 2dppB1 ILE 59 HB -0.14 0.14 0.16 -0.04 1.89 2.01 2dppB1 ILE 59 HG12 -0.17 0.04 -0.05 -0.04 1.49 1.27 2dppB1 ILE 59 HG13 -0.50 0.09 0.01 -0.04 1.21 0.76 2dppB1 ILE 59 HG23 -0.03 -0.03 -0.11 -0.04 0.93 0.72 2dppB1 ILE 59 HD13 -0.44 -0.04 -0.11 -0.04 0.88 0.25 2dppB1 GLU 60 H -0.10 0.47 -0.04 -0.55 8.60 8.38 2dppB1 GLU 60 HA -0.14 -0.08 0.32 -0.75 4.29 3.64 2dppB1 GLU 60 HB2 -0.05 0.09 0.11 -0.04 2.09 2.20 2dppB1 GLU 60 HB3 -0.18 -0.04 0.05 -0.04 1.99 1.78 2dppB1 GLU 60 HG2 0.80 -0.10 0.00 -0.04 2.34 3.00 2dppB1 GLU 60 HG3 0.10 0.28 0.12 -0.04 2.34 2.80 2dppB1 LEU 61 H -0.22 0.43 -0.36 -0.55 8.37 7.68 2dppB1 LEU 61 HA -0.15 0.08 0.51 -0.75 4.35 4.03 2dppB1 LEU 61 HB2 -0.45 0.07 0.04 -0.04 1.64 1.26 2dppB1 LEU 61 HB3 -0.23 -0.09 0.12 -0.04 1.64 1.39 2dppB1 LEU 61 HG -0.17 0.02 -0.04 -0.04 1.64 1.41 2dppB1 LEU 61 HD13 -0.36 -0.02 -0.11 -0.04 0.93 0.40 2dppB1 LEU 61 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.76 2dppB1 MET 62 H -0.12 0.51 -0.48 -0.55 8.47 7.82 2dppB1 MET 62 HA -0.06 -0.02 0.37 -0.75 4.52 4.05 2dppB1 MET 62 HB2 0.00 0.07 -0.01 -0.04 2.15 2.18 2dppB1 MET 62 HB3 0.01 -0.14 -0.04 -0.04 2.03 1.82 2dppB1 MET 62 HG2 -0.03 -0.10 0.02 -0.04 2.63 2.48 2dppB1 MET 62 HG3 -0.09 0.23 0.14 -0.04 2.56 2.80 2dppB1 MET 62 HE3 0.07 -0.02 -0.32 -0.04 2.10 1.80 2dppB1 ARG 63 H -0.01 0.06 0.18 -0.55 8.46 8.13 2dppB1 ARG 63 HA -0.02 0.20 0.47 -0.75 4.34 4.24 2dppB1 ARG 63 HB2 0.01 -0.18 0.13 -0.04 1.90 1.82 2dppB1 ARG 63 HB3 0.01 0.00 0.10 -0.04 1.80 1.87 2dppB1 ARG 63 HG2 -0.01 0.11 0.08 -0.04 1.67 1.80 2dppB1 ARG 63 HG3 -0.00 0.01 0.13 -0.04 1.67 1.77 2dppB1 ARG 63 HD2 0.00 0.01 0.04 -0.04 3.22 3.23 2dppB1 ARG 63 HD3 0.00 0.04 0.03 -0.04 3.22 3.26 2dppB1 PRO 64 HA 0.05 0.08 0.44 -0.51 4.44 4.50 2dppB1 PRO 64 HB2 0.02 -0.02 0.12 -0.04 2.28 2.35 2dppB1 PRO 64 HB3 0.02 0.06 0.09 -0.04 2.02 2.14 2dppB1 PRO 64 HG2 -0.03 0.07 0.11 -0.04 2.03 2.14 2dppB1 PRO 64 HG3 -0.06 0.05 0.14 -0.04 2.03 2.12 2dppB1 PRO 64 HD2 -0.01 0.05 0.23 -0.04 3.68 3.91 2dppB1 PRO 64 HD3 -0.04 0.29 0.27 -0.04 3.65 4.13 2dppB1 VAL 65 H 0.04 0.12 -0.18 -0.55 8.24 7.67 2dppB1 VAL 65 HA 0.07 0.12 0.43 -0.75 4.13 4.00 2dppB1 VAL 65 HB 0.04 0.04 -0.13 -0.04 2.12 2.02 2dppB1 VAL 65 HG13 0.03 0.02 0.01 -0.04 0.97 0.98 2dppB1 VAL 65 HG23 0.02 -0.01 -0.02 -0.04 0.95 0.91 2dppB1 ASP 66 H 0.05 0.19 -0.24 -0.55 8.40 7.85 2dppB1 ASP 66 HA 0.05 0.07 0.49 -0.75 4.63 4.49 2dppB1 ASP 66 HB2 0.04 0.16 0.15 -0.04 2.71 3.02 2dppB1 ASP 66 HB3 0.04 0.02 -0.02 -0.04 2.70 2.70 2dppB1 TYR 67 H 0.15 0.52 -0.15 -0.55 8.29 8.27 2dppB1 TYR 67 HA -0.06 0.01 0.29 -0.75 4.56 4.04 2dppB1 TYR 67 HB2 -0.10 0.08 -0.08 -0.04 3.06 2.93 2dppB1 TYR 67 HB3 -0.00 0.11 0.06 -0.04 2.98 3.12 2dppB1 TYR 67 HD2 -0.19 0.07 -0.17 -0.04 7.15 6.82 2dppB1 TYR 67 HE2 -0.07 0.01 -0.10 -0.04 6.85 6.64 2dppB1 LEU 68 H 0.20 0.44 -0.21 -0.55 8.37 8.26 2dppB1 LEU 68 HA 0.09 0.08 0.46 -0.75 4.35 4.22 2dppB1 LEU 68 HB2 0.14 0.04 0.03 -0.04 1.64 1.81 2dppB1 LEU 68 HB3 0.15 -0.03 0.07 -0.04 1.64 1.79 2dppB1 LEU 68 HG 0.34 0.00 -0.02 -0.04 1.64 1.93 2dppB1 LEU 68 HD13 0.20 -0.01 -0.05 -0.04 0.93 1.04 2dppB1 LEU 68 HD23 0.30 0.01 -0.04 -0.04 0.89 1.12 2dppB1 THR 69 H 0.08 0.25 -0.53 -0.55 8.28 7.53 2dppB1 THR 69 HA 0.05 0.20 1.03 -0.75 4.39 4.92 2dppB1 THR 69 HB 0.04 -0.08 0.09 -0.04 4.32 4.34 2dppB1 THR 69 HG23 0.06 -0.01 -0.08 -0.04 1.22 1.15 2dppB1 SER 70 H 0.08 0.58 0.07 -0.55 8.46 8.65 2dppB1 SER 70 HA 0.07 -0.00 0.18 -0.75 4.49 3.98 2dppB1 SER 70 HB2 0.15 -0.22 0.01 -0.04 3.95 3.85 2dppB1 SER 70 HB3 0.10 -0.04 0.03 -0.04 3.93 3.98 2dppB1 SER 71 H 0.03 0.11 -0.74 -0.55 8.46 7.32 2dppB1 SER 71 HA -0.03 0.09 0.24 -0.75 4.49 4.04 2dppB1 SER 71 HB2 0.03 -0.05 0.18 -0.04 3.95 4.07 2dppB1 SER 71 HB3 0.10 0.13 0.10 -0.04 3.93 4.22 2dppB1 TYR 72 H -0.06 0.18 0.12 -0.55 8.29 7.97 2dppB1 TYR 72 HA -0.75 0.15 0.11 -0.75 4.56 3.33 2dppB1 TYR 72 HB2 -0.39 0.07 0.11 -0.04 3.06 2.82 2dppB1 TYR 72 HB3 -0.54 -0.03 0.15 -0.04 2.98 2.52 2dppB1 TYR 72 HD2 -1.13 0.00 -0.05 -0.04 7.15 5.93 2dppB1 TYR 72 HE2 -0.60 0.02 -0.04 -0.04 6.85 6.19 2dppB1 TYR 73 H -0.12 0.12 0.02 -0.55 8.29 7.76 2dppB1 TYR 73 HA -0.54 0.12 0.75 -0.75 4.56 4.14 2dppB1 TYR 73 HB2 -0.39 -0.02 0.09 -0.04 3.06 2.69 2dppB1 TYR 73 HB3 -0.11 0.03 0.16 -0.04 2.98 3.02 2dppB1 TYR 73 HD2 -0.58 -0.04 0.05 -0.04 7.15 6.54 2dppB1 TYR 73 HE2 -0.74 0.09 0.01 -0.04 6.85 6.17 2dppB1 GLY 74 H 0.28 0.19 -0.51 -0.55 8.43 7.84 2dppB1 GLY 74 HA2 0.35 0.01 0.55 -0.51 4.01 4.42 2dppB1 GLY 74 HA3 0.26 0.26 0.20 -0.51 4.01 4.21 2dppB1 HIS 75 H 0.01 0.42 -0.22 -0.55 8.41 8.07 2dppB1 HIS 75 HA 0.00 0.06 0.43 -0.75 4.63 4.37 2dppB1 HIS 75 HB2 -0.11 0.20 0.14 -0.04 3.26 3.46 2dppB1 HIS 75 HB3 -0.03 -0.05 -0.03 -0.04 3.20 3.04 2dppB1 HIS 75 HD2 -0.09 -0.10 -0.09 -0.04 6.97 6.64 2dppB1 HIS 75 HE1 -0.95 -0.00 -0.03 -0.04 7.75 6.72 2dppB1 TRP 76 H 0.34 0.20 -0.34 -0.55 7.97 7.62 2dppB1 TRP 76 HA -0.05 0.06 0.27 -0.75 4.62 4.15 2dppB1 TRP 76 HB2 0.18 0.12 0.17 -0.04 3.23 3.66 2dppB1 TRP 76 HB3 0.19 0.01 -0.02 -0.04 3.23 3.36 2dppB1 TRP 76 HD1 -0.29 -0.05 -0.09 -0.04 7.22 6.75 2dppB1 TRP 76 HE1 -0.14 0.01 -0.06 -0.04 10.20 9.97 2dppB1 TRP 76 HE3 0.01 0.06 -0.20 -0.04 7.59 7.42 2dppB1 TRP 76 HZ2 0.13 0.01 -0.04 -0.04 7.44 7.50 2dppB1 TRP 76 HZ3 -1.58 -0.00 0.03 -0.04 7.13 5.54 2dppB1 TRP 76 HH2 -0.65 0.01 -0.02 -0.04 7.19 6.49 2dppB1 ILE 77 H 0.34 0.45 -0.14 -0.55 8.25 8.35 2dppB1 ILE 77 HA 0.21 0.03 0.42 -0.75 4.18 4.08 2dppB1 ILE 77 HB 0.16 0.09 0.16 -0.04 1.89 2.27 2dppB1 ILE 77 HG12 0.48 0.16 0.07 -0.04 1.49 2.15 2dppB1 ILE 77 HG13 0.27 -0.03 -0.01 -0.04 1.21 1.40 2dppB1 ILE 77 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.78 2dppB1 ILE 77 HD13 0.24 -0.01 -0.02 -0.04 0.88 1.05 2dppB1 ALA 78 H 0.12 0.53 -0.28 -0.55 8.40 8.23 2dppB1 ALA 78 HA 0.05 -0.03 0.33 -0.75 4.34 3.92 2dppB1 ALA 78 HB3 0.02 0.07 0.07 -0.04 1.41 1.53 2dppB1 THR 79 H -0.01 0.46 -0.24 -0.55 8.28 7.93 2dppB1 THR 79 HA -0.01 0.05 0.30 -0.75 4.39 3.98 2dppB1 THR 79 HB -0.30 0.02 -0.06 -0.04 4.32 3.94 2dppB1 THR 79 HG23 -0.57 0.01 0.02 -0.04 1.22 0.64 2dppB1 VAL 80 H 0.06 0.55 -0.13 -0.55 8.24 8.17 2dppB1 VAL 80 HA 0.04 0.02 0.43 -0.75 4.13 3.87 2dppB1 VAL 80 HB 0.09 0.14 0.16 -0.04 2.12 2.47 2dppB1 VAL 80 HG13 0.05 -0.02 -0.16 -0.04 0.97 0.79 2dppB1 VAL 80 HG23 0.11 0.03 -0.01 -0.04 0.95 1.04 2dppB1 ALA 81 H 0.06 0.53 -0.20 -0.55 8.40 8.24 2dppB1 ALA 81 HA 0.02 -0.03 0.23 -0.75 4.34 3.81 2dppB1 ALA 81 HB3 0.04 0.03 0.04 -0.04 1.41 1.49 2dppB1 TYR 82 H 0.15 0.61 -0.11 -0.55 8.29 8.39 2dppB1 TYR 82 HA -0.02 -0.03 0.42 -0.75 4.56 4.17 2dppB1 TYR 82 HB2 -0.03 0.01 0.11 -0.04 3.06 3.11 2dppB1 TYR 82 HB3 -0.05 0.10 0.21 -0.04 2.98 3.20 2dppB1 TYR 82 HD2 -0.04 0.02 -0.04 -0.04 7.15 7.04 2dppB1 TYR 82 HE2 -0.03 0.01 -0.04 -0.04 6.85 6.74 2dppB1 ASN 83 H 0.07 0.63 -0.14 -0.55 8.53 8.55 2dppB1 ASN 83 HA -0.23 0.05 0.37 -0.75 4.76 4.20 2dppB1 ASN 83 HB2 0.02 0.09 0.10 -0.04 2.88 3.05 2dppB1 ASN 83 HB3 -0.03 0.05 0.02 -0.04 2.79 2.79 2dppB1 ASN 83 HD21 0.04 0.36 -0.07 -0.04 7.03 7.31 2dppB1 ASN 83 HD22 0.05 0.05 -0.12 -0.04 7.74 7.68 2dppB1 LEU 84 H -0.03 0.57 -0.07 -0.55 8.37 8.29 2dppB1 LEU 84 HA -0.04 -0.02 0.47 -0.75 4.35 4.00 2dppB1 LEU 84 HB2 -0.01 0.26 0.12 -0.04 1.64 1.97 2dppB1 LEU 84 HB3 -0.02 -0.08 -0.12 -0.04 1.64 1.37 2dppB1 LEU 84 HG -0.01 -0.07 -0.09 -0.04 1.64 1.43 2dppB1 LEU 84 HD13 -0.02 -0.00 -0.18 -0.04 0.93 0.69 2dppB1 LEU 84 HD23 0.01 0.00 -0.11 -0.04 0.89 0.75 2dppB1 VAL 85 H -0.07 0.61 -0.09 -0.55 8.24 8.13 2dppB1 VAL 85 HA -0.06 0.20 0.58 -0.75 4.13 4.10 2dppB1 VAL 85 HB -0.10 0.18 0.16 -0.04 2.12 2.31 2dppB1 VAL 85 HG13 -0.07 -0.03 -0.10 -0.04 0.97 0.73 2dppB1 VAL 85 HG23 -0.03 -0.02 -0.16 -0.04 0.95 0.70 2dppB1 ASP 86 H -0.27 0.56 -0.11 -0.55 8.40 8.03 2dppB1 ASP 86 HA -0.17 -0.02 0.33 -0.75 4.63 4.02 2dppB1 ASP 86 HB2 -0.71 0.18 0.21 -0.04 2.71 2.34 2dppB1 ASP 86 HB3 -0.32 0.06 0.14 -0.04 2.70 2.54 2dppB1 THR 87 H -0.10 0.44 -0.20 -0.55 8.28 7.87 2dppB1 THR 87 HA -0.05 0.16 0.78 -0.75 4.39 4.53 2dppB1 THR 87 HB -0.04 -0.03 0.16 -0.04 4.32 4.37 2dppB1 THR 87 HG23 -0.05 0.02 0.03 -0.04 1.22 1.18 2dppB1 GLY 88 H -0.06 0.48 -0.45 -0.55 8.43 7.85 2dppB1 GLY 88 HA2 -0.04 0.12 0.35 -0.51 4.01 3.93 2dppB1 GLY 88 HA3 -0.03 -0.01 0.45 -0.51 4.01 3.91 2dppB1 VAL 89 H -0.04 0.22 -0.13 -0.55 8.24 7.75 2dppB1 VAL 89 HA -0.02 0.08 0.65 -0.75 4.13 4.09 2dppB1 VAL 89 HB -0.02 -0.00 0.11 -0.04 2.12 2.16 2dppB1 VAL 89 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.81 2dppB1 VAL 89 HG23 -0.02 -0.01 0.01 -0.04 0.95 0.89 2dppB1 LEU 90 H -0.03 0.46 -0.07 -0.55 8.37 8.19 2dppB1 LEU 90 HA -0.01 0.19 0.83 -0.75 4.35 4.61 2dppB1 LEU 90 HB2 -0.02 -0.04 -0.27 -0.04 1.64 1.28 2dppB1 LEU 90 HB3 -0.01 -0.00 -0.08 -0.04 1.64 1.51 2dppB1 LEU 90 HG -0.01 -0.03 -0.28 -0.04 1.64 1.29 2dppB1 LEU 90 HD13 0.01 -0.00 -0.10 -0.04 0.93 0.79 2dppB1 LEU 90 HD23 0.00 0.07 -0.11 -0.04 0.89 0.82 2dppB1 ASP 91 H -0.01 0.12 0.12 -0.55 8.40 8.08 2dppB1 ASP 91 HA -0.02 0.21 0.64 -0.75 4.63 4.72 2dppB1 ASP 91 HB2 -0.01 0.16 0.05 -0.04 2.71 2.86 2dppB1 ASP 91 HB3 -0.00 -0.08 0.11 -0.04 2.70 2.68 2dppB1 GLU 92 H -0.02 0.23 0.15 -0.55 8.60 8.42 2dppB1 GLU 92 HA -0.01 0.13 0.44 -0.75 4.29 4.10 2dppB1 GLU 92 HB2 -0.01 0.11 0.11 -0.04 2.09 2.25 2dppB1 GLU 92 HB3 -0.01 -0.04 0.14 -0.04 1.99 2.04 2dppB1 GLU 92 HG2 -0.00 0.01 -0.12 -0.04 2.34 2.19 2dppB1 GLU 92 HG3 0.00 -0.07 -0.16 -0.04 2.34 2.07 2dppB1 LYS 93 H -0.00 0.14 -0.02 -0.55 8.42 7.99 2dppB1 LYS 93 HA 0.00 0.09 0.41 -0.75 4.32 4.07 2dppB1 LYS 93 HB2 -0.00 0.03 0.12 -0.04 1.87 1.98 2dppB1 LYS 93 HB3 -0.00 -0.05 0.06 -0.04 1.79 1.76 2dppB1 LYS 93 HG2 -0.00 0.04 -0.02 -0.04 1.46 1.44 2dppB1 LYS 93 HG3 0.00 -0.01 -0.10 -0.04 1.46 1.31 2dppB1 LYS 93 HD2 -0.00 0.03 -0.00 -0.04 1.69 1.67 2dppB1 LYS 93 HD3 -0.00 -0.02 0.03 -0.04 1.68 1.65 2dppB1 LYS 93 HE2 -0.00 0.03 0.00 -0.04 2.99 2.98 2dppB1 LYS 93 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 2dppB1 GLU 94 H 0.00 0.08 -0.20 -0.55 8.60 7.93 2dppB1 GLU 94 HA 0.01 0.05 0.36 -0.75 4.29 3.95 2dppB1 GLU 94 HB2 0.00 -0.02 0.09 -0.04 2.09 2.12 2dppB1 GLU 94 HB3 0.01 0.06 0.06 -0.04 1.99 2.08 2dppB1 GLU 94 HG2 0.02 0.01 -0.06 -0.04 2.34 2.27 2dppB1 GLU 94 HG3 0.01 -0.00 0.04 -0.04 2.34 2.35 2dppB1 LEU 95 H 0.01 0.42 -0.25 -0.55 8.37 8.00 2dppB1 LEU 95 HA 0.03 0.03 0.44 -0.75 4.35 4.10 2dppB1 LEU 95 HB2 0.01 0.10 0.10 -0.04 1.64 1.80 2dppB1 LEU 95 HB3 0.01 0.09 0.10 -0.04 1.64 1.80 2dppB1 LEU 95 HG 0.01 -0.01 -0.02 -0.04 1.64 1.58 2dppB1 LEU 95 HD13 0.01 0.00 -0.06 -0.04 0.93 0.84 2dppB1 LEU 95 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.80 2dppB1 ASP 96 H 0.01 0.48 -0.04 -0.55 8.40 8.30 2dppB1 ASP 96 HA 0.01 0.03 0.46 -0.75 4.63 4.38 2dppB1 ASP 96 HB2 0.01 0.07 0.08 -0.04 2.71 2.82 2dppB1 ASP 96 HB3 0.01 -0.04 -0.00 -0.04 2.70 2.62 2dppB1 GLU 97 H 0.01 0.62 -0.04 -0.55 8.60 8.65 2dppB1 GLU 97 HA 0.01 0.04 0.66 -0.75 4.29 4.24 2dppB1 GLU 97 HB2 0.01 0.07 0.12 -0.04 2.09 2.24 2dppB1 GLU 97 HB3 0.00 -0.00 -0.04 -0.04 1.99 1.91 2dppB1 GLU 97 HG2 -0.00 -0.01 0.01 -0.04 2.34 2.30 2dppB1 GLU 97 HG3 0.00 -0.01 0.04 -0.04 2.34 2.33 2dppB1 ARG 98 H 0.03 0.52 -0.09 -0.55 8.46 8.38 2dppB1 ARG 98 HA 0.05 0.00 0.34 -0.75 4.34 3.98 2dppB1 ARG 98 HB2 0.07 0.01 0.12 -0.04 1.90 2.05 2dppB1 ARG 98 HB3 0.09 0.08 0.13 -0.04 1.80 2.06 2dppB1 ARG 98 HG2 0.19 0.00 -0.02 -0.04 1.67 1.80 2dppB1 ARG 98 HG3 0.38 -0.02 -0.07 -0.04 1.67 1.92 2dppB1 ARG 98 HD2 0.23 0.03 -0.01 -0.04 3.22 3.43 2dppB1 ARG 98 HD3 0.04 -0.04 0.04 -0.04 3.22 3.21 2dppB1 THR 99 H 0.06 0.65 -0.12 -0.55 8.28 8.32 2dppB1 THR 99 HA 0.12 0.01 0.46 -0.75 4.39 4.22 2dppB1 THR 99 HB 0.02 0.07 0.11 -0.04 4.32 4.49 2dppB1 THR 99 HG23 -0.00 -0.02 -0.09 -0.04 1.22 1.06 2dppB1 GLU 100 H 0.03 0.52 -0.19 -0.55 8.60 8.41 2dppB1 GLU 100 HA 0.01 -0.03 0.38 -0.75 4.29 3.90 2dppB1 GLU 100 HB2 0.01 0.10 0.21 -0.04 2.09 2.37 2dppB1 GLU 100 HB3 -0.00 0.07 0.14 -0.04 1.99 2.16 2dppB1 GLU 100 HG2 -0.00 -0.02 0.03 -0.04 2.34 2.30 2dppB1 GLU 100 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.26 2dppB1 VAL 101 H 0.01 0.53 -0.26 -0.55 8.24 7.97 2dppB1 VAL 101 HA -0.08 -0.02 0.42 -0.75 4.13 3.69 2dppB1 VAL 101 HB -0.12 0.17 0.17 -0.04 2.12 2.30 2dppB1 VAL 101 HG13 -0.37 -0.01 -0.10 -0.04 0.97 0.45 2dppB1 VAL 101 HG23 -0.06 0.01 -0.01 -0.04 0.95 0.85 2dppB1 PHE 102 H 0.16 0.47 -0.06 -0.55 8.34 8.36 2dppB1 PHE 102 HA -0.01 0.18 0.35 -0.75 4.62 4.39 2dppB1 PHE 102 HB2 -0.02 0.06 0.06 -0.04 3.15 3.21 2dppB1 PHE 102 HB3 -0.02 -0.05 0.04 -0.04 3.06 2.99 2dppB1 PHE 102 HD2 -0.00 0.14 0.00 -0.04 7.28 7.38 2dppB1 PHE 102 HE2 0.01 0.10 -0.11 -0.04 7.38 7.34 2dppB1 PHE 102 HZ 0.01 0.01 -0.12 -0.04 7.32 7.17 2dppB1 LEU 103 H 0.06 0.29 -0.52 -0.55 8.37 7.65 2dppB1 LEU 103 HA 0.03 0.03 0.62 -0.75 4.35 4.27 2dppB1 LEU 103 HB2 0.02 0.11 0.10 -0.04 1.64 1.83 2dppB1 LEU 103 HB3 0.01 -0.01 0.13 -0.04 1.64 1.72 2dppB1 LEU 103 HG -0.01 -0.03 -0.01 -0.04 1.64 1.55 2dppB1 LEU 103 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 2dppB1 LEU 103 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 2dppB1 LYS 104 H 0.00 0.55 0.10 -0.55 8.42 8.52 2dppB1 LYS 104 HA -0.00 -0.01 0.43 -0.75 4.32 3.98 2dppB1 LYS 104 HB2 -0.02 0.23 0.21 -0.04 1.87 2.25 2dppB1 LYS 104 HB3 -0.03 -0.03 -0.04 -0.04 1.79 1.65 2dppB1 LYS 104 HG2 -0.01 -0.03 0.06 -0.04 1.46 1.44 2dppB1 LYS 104 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.42 2dppB1 LYS 104 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 2dppB1 LYS 104 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.61 2dppB1 LYS 104 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.93 2dppB1 LYS 104 HE3 -0.01 0.04 0.10 -0.04 2.99 3.08 2dppB1 LYS 105 H -0.04 0.76 -0.09 -0.55 8.42 8.50 2dppB1 LYS 105 HA -0.01 0.15 0.67 -0.75 4.32 4.38 2dppB1 LYS 105 HB2 -0.09 0.06 0.10 -0.04 1.87 1.90 2dppB1 LYS 105 HB3 -0.08 -0.18 0.17 -0.04 1.79 1.66 2dppB1 LYS 105 HG2 -0.03 -0.08 0.04 -0.04 1.46 1.35 2dppB1 LYS 105 HG3 -0.02 0.19 0.13 -0.04 1.46 1.72 2dppB1 LYS 105 HD2 -0.04 0.01 -0.07 -0.04 1.69 1.55 2dppB1 LYS 105 HD3 -0.06 -0.04 -0.00 -0.04 1.68 1.53 2dppB1 LYS 105 HE2 -0.02 0.00 0.01 -0.04 2.99 2.94 2dppB1 LYS 105 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 2dppB1 PRO 106 HA 0.20 0.17 0.43 -0.51 4.44 4.73 2dppB1 PRO 106 HB2 0.08 -0.08 0.07 -0.04 2.28 2.31 2dppB1 PRO 106 HB3 0.08 0.11 0.17 -0.04 2.02 2.34 2dppB1 PRO 106 HG2 0.04 -0.07 0.04 -0.04 2.03 2.00 2dppB1 PRO 106 HG3 0.04 0.14 0.07 -0.04 2.03 2.24 2dppB1 PRO 106 HD2 0.03 -0.01 0.07 -0.04 3.68 3.73 2dppB1 PRO 106 HD3 0.02 0.30 -0.21 -0.04 3.65 3.72 2dppB1 ASP 107 H 0.04 0.01 -0.61 -0.55 8.40 7.30 2dppB1 ASP 107 HA 0.08 0.13 0.61 -0.75 4.63 4.69 2dppB1 ASP 107 HB2 0.02 -0.02 -0.01 -0.04 2.71 2.66 2dppB1 ASP 107 HB3 0.02 -0.01 -0.09 -0.04 2.70 2.58 2dppB1 THR 108 H -0.02 0.37 -0.14 -0.55 8.28 7.94 2dppB1 THR 108 HA -0.05 -0.08 0.37 -0.75 4.39 3.88 2dppB1 THR 108 HB -0.49 0.01 -0.05 -0.04 4.32 3.75 2dppB1 THR 108 HG23 -0.23 0.03 -0.09 -0.04 1.22 0.89 2dppB1 LYS 109 H 0.01 0.01 0.16 -0.55 8.42 8.04 2dppB1 LYS 109 HA 0.08 0.08 0.29 -0.75 4.32 4.02 2dppB1 LYS 109 HB2 0.03 -0.06 0.09 -0.04 1.87 1.88 2dppB1 LYS 109 HB3 0.04 0.06 -0.03 -0.04 1.79 1.81 2dppB1 LYS 109 HG2 0.02 -0.03 0.02 -0.04 1.46 1.43 2dppB1 LYS 109 HG3 0.03 0.08 0.03 -0.04 1.46 1.56 2dppB1 LYS 109 HD2 0.01 -0.08 0.11 -0.04 1.69 1.69 2dppB1 LYS 109 HD3 0.01 -0.04 0.02 -0.04 1.68 1.64 2dppB1 LYS 109 HE2 0.02 0.02 0.00 -0.04 2.99 2.99 2dppB1 LYS 109 HE3 0.01 0.08 -0.04 -0.04 2.99 3.00 2dppB1 ILE 110 H 0.09 0.09 0.16 -0.55 8.25 8.04 2dppB1 ILE 110 HA 0.15 0.17 0.80 -0.75 4.18 4.54 2dppB1 ILE 110 HB 0.05 -0.07 0.08 -0.04 1.89 1.91 2dppB1 ILE 110 HG12 0.12 0.06 0.03 -0.04 1.49 1.66 2dppB1 ILE 110 HG13 0.03 -0.07 0.02 -0.04 1.21 1.16 2dppB1 ILE 110 HG23 0.04 0.05 -0.03 -0.04 0.93 0.95 2dppB1 ILE 110 HD13 -0.00 0.01 -0.05 -0.04 0.88 0.79 2dppB1 PRO 111 HA 0.03 0.03 0.36 -0.51 4.44 4.36 2dppB1 PRO 111 HB2 0.03 0.04 -0.02 -0.04 2.28 2.29 2dppB1 PRO 111 HB3 0.03 0.01 0.07 -0.04 2.02 2.09 2dppB1 PRO 111 HG2 0.04 0.01 -0.01 -0.04 2.03 2.02 2dppB1 PRO 111 HG3 0.05 0.02 0.03 -0.04 2.03 2.09 2dppB1 PRO 111 HD2 0.09 0.05 0.19 -0.04 3.68 3.97 2dppB1 PRO 111 HD3 0.09 0.18 0.17 -0.04 3.65 4.05 2dppB1 ARG 112 H 0.02 0.15 0.19 -0.55 8.46 8.26 2dppB1 ARG 112 HA 0.02 0.22 0.92 -0.75 4.34 4.75 2dppB1 ARG 112 HB2 0.01 -0.04 0.03 -0.04 1.90 1.86 2dppB1 ARG 112 HB3 0.01 -0.01 0.05 -0.04 1.80 1.81 2dppB1 ARG 112 HG2 0.02 0.06 -0.19 -0.04 1.67 1.52 2dppB1 ARG 112 HG3 0.02 -0.04 0.00 -0.04 1.67 1.61 2dppB1 ARG 112 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.15 2dppB1 ARG 112 HD3 0.01 -0.06 -0.03 -0.04 3.22 3.11 2dppB1 ARG 113 H 0.01 0.29 0.15 -0.55 8.46 8.36 2dppB1 ARG 113 HA 0.01 0.09 0.41 -0.75 4.34 4.10 2dppB1 ARG 113 HB2 0.01 0.04 -0.19 -0.04 1.90 1.72 2dppB1 ARG 113 HB3 0.01 -0.02 -0.10 -0.04 1.80 1.65 2dppB1 ARG 113 HG2 0.01 0.02 0.01 -0.04 1.67 1.66 2dppB1 ARG 113 HG3 0.01 0.03 0.16 -0.04 1.67 1.83 2dppB1 ARG 113 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 2dppB1 ARG 113 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 2dppB1 GLU 114 H 0.01 0.24 0.13 -0.55 8.60 8.43 2dppB1 GLU 114 HA 0.01 0.15 0.79 -0.75 4.29 4.49 2dppB1 GLU 114 HB2 0.01 0.01 0.12 -0.04 2.09 2.19 2dppB1 GLU 114 HB3 0.01 -0.01 -0.06 -0.04 1.99 1.89 2dppB1 GLU 114 HG2 0.01 0.05 -0.04 -0.04 2.34 2.32 2dppB1 GLU 114 HG3 0.01 -0.00 -0.11 -0.04 2.34 2.20 2dppB1 ASP 115 H 0.01 0.21 -0.09 -0.55 8.40 7.98 2dppB1 ASP 115 HA 0.01 0.21 0.82 -0.75 4.63 4.91 2dppB1 ASP 115 HB2 0.01 0.12 -0.21 -0.04 2.71 2.59 2dppB1 ASP 115 HB3 0.01 0.00 0.15 -0.04 2.70 2.82 2dppB1 PRO 116 HA 0.01 0.07 0.49 -0.51 4.44 4.50 2dppB1 PRO 116 HB2 0.01 0.06 -0.04 -0.04 2.28 2.26 2dppB1 PRO 116 HB3 0.01 0.07 0.08 -0.04 2.02 2.13 2dppB1 PRO 116 HG2 0.01 0.09 0.03 -0.04 2.03 2.12 2dppB1 PRO 116 HG3 0.01 0.05 0.02 -0.04 2.03 2.07 2dppB1 PRO 116 HD2 0.01 0.15 0.14 -0.04 3.68 3.93 2dppB1 PRO 116 HD3 0.01 0.15 -0.26 -0.04 3.65 3.51 2dppB1 ALA 117 H 0.01 0.11 -0.28 -0.55 8.40 7.68 2dppB1 ALA 117 HA 0.01 0.12 0.49 -0.75 4.34 4.21 2dppB1 ALA 117 HB3 0.01 0.03 0.05 -0.04 1.41 1.45 2dppB1 LEU 118 H 0.01 0.09 -0.15 -0.55 8.37 7.77 2dppB1 LEU 118 HA 0.01 0.09 0.51 -0.75 4.35 4.21 2dppB1 LEU 118 HB2 0.01 -0.06 0.14 -0.04 1.64 1.69 2dppB1 LEU 118 HB3 0.01 0.06 0.10 -0.04 1.64 1.77 2dppB1 LEU 118 HG 0.01 0.02 0.03 -0.04 1.64 1.65 2dppB1 LEU 118 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 2dppB1 LEU 118 HD23 0.01 0.01 0.03 -0.04 0.89 0.89 2dppB1 VAL 119 H 0.02 0.33 -0.05 -0.55 8.24 7.98 2dppB1 VAL 119 HA 0.03 0.03 0.45 -0.75 4.13 3.88 2dppB1 VAL 119 HB 0.02 0.18 0.15 -0.04 2.12 2.42 2dppB1 VAL 119 HG13 0.03 0.00 -0.09 -0.04 0.97 0.86 2dppB1 VAL 119 HG23 0.02 0.04 0.05 -0.04 0.95 1.02 2dppB1 LYS 120 H 0.02 0.39 -0.20 -0.55 8.42 8.08 2dppB1 LYS 120 HA 0.03 -0.02 0.49 -0.75 4.32 4.07 2dppB1 LYS 120 HB2 0.01 0.07 0.21 -0.04 1.87 2.13 2dppB1 LYS 120 HB3 0.02 0.04 -0.03 -0.04 1.79 1.78 2dppB1 LYS 120 HG2 0.01 -0.02 0.03 -0.04 1.46 1.44 2dppB1 LYS 120 HG3 0.01 -0.01 0.04 -0.04 1.46 1.46 2dppB1 LYS 120 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 2dppB1 LYS 120 HD3 0.01 0.05 0.06 -0.04 1.68 1.76 2dppB1 LYS 120 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2dppB1 LYS 120 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95 2dppB1 LEU 121 H 0.02 0.44 -0.04 -0.55 8.37 8.24 2dppB1 LEU 121 HA 0.02 0.02 0.55 -0.75 4.35 4.18 2dppB1 LEU 121 HB2 0.01 -0.00 0.26 -0.04 1.64 1.87 2dppB1 LEU 121 HB3 0.01 0.05 0.06 -0.04 1.64 1.72 2dppB1 LEU 121 HG 0.01 -0.01 0.09 -0.04 1.64 1.69 2dppB1 LEU 121 HD13 0.01 -0.03 0.00 -0.04 0.93 0.87 2dppB1 LEU 121 HD23 0.00 0.02 -0.07 -0.04 0.89 0.80 2dppB1 VAL 122 H 0.03 0.65 -0.02 -0.55 8.24 8.35 2dppB1 VAL 122 HA 0.02 0.04 0.31 -0.75 4.13 3.75 2dppB1 VAL 122 HB 0.03 0.09 0.15 -0.04 2.12 2.36 2dppB1 VAL 122 HG13 0.04 -0.02 -0.16 -0.04 0.97 0.78 2dppB1 VAL 122 HG23 0.02 0.02 0.01 -0.04 0.95 0.96 2dppB1 GLU 123 H 0.06 0.56 -0.11 -0.55 8.60 8.56 2dppB1 GLU 123 HA 0.13 -0.01 0.50 -0.75 4.29 4.15 2dppB1 GLU 123 HB2 0.09 0.12 0.14 -0.04 2.09 2.40 2dppB1 GLU 123 HB3 0.23 -0.05 -0.01 -0.04 1.99 2.11 2dppB1 GLU 123 HG2 0.23 -0.05 0.03 -0.04 2.34 2.51 2dppB1 GLU 123 HG3 0.10 0.07 0.02 -0.04 2.34 2.49 2dppB1 LYS 124 H 0.07 0.51 -0.28 -0.55 8.42 8.16 2dppB1 LYS 124 HA 0.10 -0.03 0.46 -0.75 4.32 4.09 2dppB1 LYS 124 HB2 0.04 0.16 0.29 -0.04 1.87 2.32 2dppB1 LYS 124 HB3 0.04 0.04 0.02 -0.04 1.79 1.85 2dppB1 LYS 124 HG2 0.04 -0.06 0.09 -0.04 1.46 1.50 2dppB1 LYS 124 HG3 0.03 -0.03 0.07 -0.04 1.46 1.50 2dppB1 LYS 124 HD2 0.02 -0.06 0.02 -0.04 1.69 1.64 2dppB1 LYS 124 HD3 0.02 0.02 0.05 -0.04 1.68 1.73 2dppB1 LYS 124 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 2dppB1 LYS 124 HE3 0.02 0.08 -0.02 -0.04 2.99 3.03 2dppB1 ALA 125 H 0.04 0.44 -0.06 -0.55 8.40 8.27 2dppB1 ALA 125 HA 0.03 0.07 0.47 -0.75 4.34 4.16 2dppB1 ALA 125 HB3 0.01 0.04 0.12 -0.04 1.41 1.54 2dppB1 LEU 126 H 0.03 0.37 -0.22 -0.55 8.37 8.00 2dppB1 LEU 126 HA -0.04 0.02 0.30 -0.75 4.35 3.87 2dppB1 LEU 126 HB2 -0.40 0.04 0.02 -0.04 1.64 1.26 2dppB1 LEU 126 HB3 -0.24 -0.07 0.06 -0.04 1.64 1.35 2dppB1 LEU 126 HG -0.01 0.26 0.11 -0.04 1.64 1.96 2dppB1 LEU 126 HD13 -0.05 -0.03 -0.04 -0.04 0.93 0.77 2dppB1 LEU 126 HD23 0.02 -0.04 -0.05 -0.04 0.89 0.78 2dppB1 TYR 127 H 0.12 0.44 -0.16 -0.55 8.29 8.15 2dppB1 TYR 127 HA 0.02 0.09 0.68 -0.75 4.56 4.60 2dppB1 TYR 127 HB2 0.01 0.08 0.13 -0.04 3.06 3.24 2dppB1 TYR 127 HB3 0.01 -0.05 0.06 -0.04 2.98 2.96 2dppB1 TYR 127 HD2 0.01 0.14 0.06 -0.04 7.15 7.32 2dppB1 TYR 127 HE2 0.01 -0.04 -0.00 -0.04 6.85 6.78 2dppB1 ASP 128 H 0.10 0.62 0.09 -0.55 8.40 8.67 2dppB1 ASP 128 HA 0.07 0.04 0.62 -0.75 4.63 4.60 2dppB1 ASP 128 HB2 0.05 0.20 0.14 -0.04 2.71 3.06 2dppB1 ASP 128 HB3 0.04 -0.05 0.06 -0.04 2.70 2.71 2dppB1 GLY 129 H 0.04 0.39 -0.11 -0.55 8.43 8.20 2dppB1 GLY 129 HA2 0.05 0.10 0.32 -0.51 4.01 3.96 2dppB1 GLY 129 HA3 0.03 -0.05 0.48 -0.51 4.01 3.97 2dppB1 LEU 130 H 0.04 0.05 0.09 -0.55 8.37 8.01 2dppB1 LEU 130 HA 0.02 0.23 0.71 -0.75 4.35 4.55 2dppB1 LEU 130 HB2 0.10 -0.10 0.05 -0.04 1.64 1.64 2dppB1 LEU 130 HB3 0.04 -0.00 0.17 -0.04 1.64 1.80 2dppB1 LEU 130 HG 0.03 -0.05 -0.39 -0.04 1.64 1.19 2dppB1 LEU 130 HD13 -0.05 0.02 -0.06 -0.04 0.93 0.80 2dppB1 LEU 130 HD23 -0.00 0.08 0.00 -0.04 0.89 0.93 2dppB1 SER 131 H 0.01 0.16 0.03 -0.55 8.46 8.11 2dppB1 SER 131 HA -0.04 0.01 0.49 -0.75 4.49 4.19 2dppB1 SER 131 HB2 -0.02 0.05 0.14 -0.04 3.95 4.09 2dppB1 SER 131 HB3 -0.02 0.07 0.10 -0.04 3.93 4.03 2dppB1 PRO 132 HA -0.03 0.21 0.62 -0.51 4.44 4.73 2dppB1 PRO 132 HB2 0.05 -0.14 0.19 -0.04 2.28 2.35 2dppB1 PRO 132 HB3 0.05 0.03 0.14 -0.04 2.02 2.20 2dppB1 PRO 132 HG2 -0.33 0.01 -0.01 -0.04 2.03 1.66 2dppB1 PRO 132 HG3 0.05 0.01 0.07 -0.04 2.03 2.12 2dppB1 PRO 132 HD2 -0.22 0.07 0.18 -0.04 3.68 3.67 2dppB1 PRO 132 HD3 -0.04 0.11 0.21 -0.04 3.65 3.89 2dppB1 LEU 133 H -0.22 0.03 -0.28 -0.55 8.37 7.35 2dppB1 LEU 133 HA -0.20 0.13 0.50 -0.75 4.35 4.03 2dppB1 LEU 133 HB2 -0.17 -0.06 0.05 -0.04 1.64 1.42 2dppB1 LEU 133 HB3 -0.08 -0.01 0.06 -0.04 1.64 1.56 2dppB1 LEU 133 HG 0.00 0.05 -0.20 -0.04 1.64 1.46 2dppB1 LEU 133 HD13 0.13 0.04 0.00 -0.04 0.93 1.07 2dppB1 LEU 133 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.83 2dppB1 ARG 134 H 0.02 0.85 0.44 -0.55 8.46 9.21 2dppB1 ARG 134 HA -0.01 0.15 0.65 -0.75 4.34 4.38 2dppB1 ARG 134 HB2 -0.00 -0.08 -0.19 -0.04 1.90 1.59 2dppB1 ARG 134 HB3 -0.01 -0.00 0.09 -0.04 1.80 1.84 2dppB1 ARG 134 HG2 0.00 0.10 -0.55 -0.04 1.67 1.18 2dppB1 ARG 134 HG3 0.02 -0.11 -0.14 -0.04 1.67 1.40 2dppB1 ARG 134 HD2 0.00 -0.07 0.02 -0.04 3.22 3.13 2dppB1 ARG 134 HD3 -0.01 0.18 0.09 -0.04 3.22 3.44 2dppB1 GLU 135 H -0.01 0.18 0.15 -0.55 8.60 8.38 2dppB1 GLU 135 HA -0.02 0.10 0.89 -0.75 4.29 4.51 2dppB1 GLU 135 HB2 0.00 -0.02 0.11 -0.04 2.09 2.15 2dppB1 GLU 135 HB3 0.01 0.07 0.01 -0.04 1.99 2.04 2dppB1 GLU 135 HG2 0.03 0.03 0.09 -0.04 2.34 2.44 2dppB1 GLU 135 HG3 0.01 -0.02 -0.17 -0.04 2.34 2.13 2dppB1 ILE 136 H -0.04 0.22 0.13 -0.55 8.25 8.02 2dppB1 ILE 136 HA -0.02 0.18 0.68 -0.75 4.18 4.27 2dppB1 ILE 136 HB -0.04 -0.12 0.10 -0.04 1.89 1.79 2dppB1 ILE 136 HG12 -0.42 -0.06 -0.14 -0.04 1.49 0.82 2dppB1 ILE 136 HG13 -0.03 0.18 -0.31 -0.04 1.21 1.01 2dppB1 ILE 136 HG23 -0.09 0.04 -0.32 -0.04 0.93 0.53 2dppB1 ILE 136 HD13 -0.24 -0.00 -0.16 -0.04 0.88 0.43 2dppB1 SER 137 H 0.01 0.08 0.14 -0.55 8.46 8.15 2dppB1 SER 137 HA 0.04 0.18 0.52 -0.75 4.49 4.48 2dppB1 SER 137 HB2 0.01 -0.04 0.12 -0.04 3.95 4.00 2dppB1 SER 137 HB3 0.02 0.02 -0.02 -0.04 3.93 3.91 2dppB1 ALA 138 H 0.05 -0.07 0.01 -0.55 8.40 7.84 2dppB1 ALA 138 HA 0.05 0.06 0.48 -0.75 4.34 4.18 2dppB1 ALA 138 HB3 0.08 0.01 0.04 -0.04 1.41 1.50 2dppB1 SER 139 H 0.03 0.11 0.16 -0.55 8.46 8.20 2dppB1 SER 139 HA -0.06 0.17 0.61 -0.75 4.49 4.46 2dppB1 SER 139 HB2 -0.03 -0.08 0.13 -0.04 3.95 3.94 2dppB1 SER 139 HB3 -0.08 0.14 -0.03 -0.04 3.93 3.91 2dppB1 PRO 140 HA -0.50 -0.08 0.44 -0.51 4.44 3.80 2dppB1 PRO 140 HB2 -0.19 0.13 0.00 -0.04 2.28 2.19 2dppB1 PRO 140 HB3 -0.30 -0.03 0.10 -0.04 2.02 1.75 2dppB1 PRO 140 HG2 -0.34 0.05 0.08 -0.04 2.03 1.79 2dppB1 PRO 140 HG3 -1.12 -0.01 0.07 -0.04 2.03 0.93 2dppB1 PRO 140 HD2 -0.25 0.11 0.20 -0.04 3.68 3.69 2dppB1 PRO 140 HD3 -0.49 0.20 0.20 -0.04 3.65 3.52 2dppB1 ARG 141 H -0.11 0.03 0.17 -0.55 8.46 8.00 2dppB1 ARG 141 HA -0.28 0.18 0.68 -0.75 4.34 4.18 2dppB1 ARG 141 HB2 -0.33 0.01 0.10 -0.04 1.90 1.64 2dppB1 ARG 141 HB3 -0.96 -0.05 0.07 -0.04 1.80 0.83 2dppB1 ARG 141 HG2 -1.15 -0.01 -0.14 -0.04 1.67 0.33 2dppB1 ARG 141 HG3 -0.38 0.01 0.08 -0.04 1.67 1.34 2dppB1 ARG 141 HD2 -0.25 -0.03 0.01 -0.04 3.22 2.91 2dppB1 ARG 141 HD3 -0.48 0.07 -0.03 -0.04 3.22 2.74 2dppB1 PHE 142 H -0.09 -0.01 -0.07 -0.55 8.34 7.62 2dppB1 PHE 142 HA -0.08 0.22 0.77 -0.75 4.62 4.77 2dppB1 PHE 142 HB2 -0.52 -0.04 -0.13 -0.04 3.15 2.41 2dppB1 PHE 142 HB3 -0.21 0.02 -0.01 -0.04 3.06 2.81 2dppB1 PHE 142 HD2 -0.65 -0.01 -0.13 -0.04 7.28 6.45 2dppB1 PHE 142 HE2 -0.16 0.04 -0.18 -0.04 7.38 7.04 2dppB1 PHE 142 HZ -0.10 0.23 -0.34 -0.04 7.32 7.07 2dppB1 LYS 143 H 0.10 0.23 0.13 -0.55 8.42 8.33 2dppB1 LYS 143 HA 0.07 0.15 0.87 -0.75 4.32 4.66 2dppB1 LYS 143 HB2 0.00 0.00 0.06 -0.04 1.87 1.90 2dppB1 LYS 143 HB3 0.01 0.04 -0.21 -0.04 1.79 1.59 2dppB1 LYS 143 HG2 0.01 -0.02 -0.04 -0.04 1.46 1.37 2dppB1 LYS 143 HG3 0.01 -0.01 -0.20 -0.04 1.46 1.22 2dppB1 LYS 143 HD2 -0.01 0.04 -0.05 -0.04 1.69 1.63 2dppB1 LYS 143 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.60 2dppB1 LYS 143 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2dppB1 LYS 143 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.90 2dppB1 VAL 144 H 0.01 0.11 0.06 -0.55 8.24 7.88 2dppB1 VAL 144 HA -0.01 0.06 0.24 -0.75 4.13 3.66 2dppB1 VAL 144 HB -0.01 -0.01 0.07 -0.04 2.12 2.12 2dppB1 VAL 144 HG13 -0.02 0.04 -0.10 -0.04 0.97 0.85 2dppB1 VAL 144 HG23 -0.02 -0.02 -0.07 -0.04 0.95 0.80 2dppB1 GLY 145 H -0.04 0.72 0.25 -0.55 8.43 8.82 2dppB1 GLY 145 HA2 -0.04 -0.00 0.35 -0.51 4.01 3.81 2dppB1 GLY 145 HA3 -0.03 0.09 0.58 -0.51 4.01 4.14 2dppB1 GLU 146 H -0.03 0.43 -0.32 -0.55 8.60 8.13 2dppB1 GLU 146 HA -0.03 0.03 0.35 -0.75 4.29 3.89 2dppB1 GLU 146 HB2 0.01 -0.01 0.09 -0.04 2.09 2.13 2dppB1 GLU 146 HB3 -0.02 0.04 0.17 -0.04 1.99 2.14 2dppB1 GLU 146 HG2 -0.05 0.04 -0.34 -0.04 2.34 1.95 2dppB1 GLU 146 HG3 0.00 -0.01 0.10 -0.04 2.34 2.39 2dppB1 ARG 147 H -0.04 0.10 0.25 -0.55 8.46 8.21 2dppB1 ARG 147 HA -0.09 0.26 0.97 -0.75 4.34 4.73 2dppB1 ARG 147 HB2 -0.05 -0.02 0.19 -0.04 1.90 1.97 2dppB1 ARG 147 HB3 -0.02 -0.08 0.16 -0.04 1.80 1.82 2dppB1 ARG 147 HG2 0.04 0.17 0.08 -0.04 1.67 1.92 2dppB1 ARG 147 HG3 -0.06 -0.02 0.04 -0.04 1.67 1.60 2dppB1 ARG 147 HD2 -0.10 -0.03 0.03 -0.04 3.22 3.08 2dppB1 ARG 147 HD3 -0.13 -0.02 0.00 -0.04 3.22 3.03 2dppB1 ILE 148 H -0.14 0.63 0.35 -0.55 8.25 8.53 2dppB1 ILE 148 HA -0.13 0.12 0.73 -0.75 4.18 4.15 2dppB1 ILE 148 HB -0.49 0.11 -0.00 -0.04 1.89 1.46 2dppB1 ILE 148 HG12 -0.51 -0.06 -0.21 -0.04 1.49 0.66 2dppB1 ILE 148 HG13 -0.31 0.07 -0.14 -0.04 1.21 0.79 2dppB1 ILE 148 HG23 -0.73 -0.03 -0.30 -0.04 0.93 -0.18 2dppB1 ILE 148 HD13 -0.19 0.00 -0.40 -0.04 0.88 0.25 2dppB1 LYS 149 H -0.12 0.66 0.20 -0.55 8.42 8.60 2dppB1 LYS 149 HA -0.26 0.18 0.53 -0.75 4.32 4.02 2dppB1 LYS 149 HB2 -0.25 -0.05 -0.09 -0.04 1.87 1.44 2dppB1 LYS 149 HB3 -0.13 0.01 0.00 -0.04 1.79 1.64 2dppB1 LYS 149 HG2 -0.23 0.04 -0.20 -0.04 1.46 1.02 2dppB1 LYS 149 HG3 -0.44 0.04 -0.26 -0.04 1.46 0.76 2dppB1 LYS 149 HD2 -1.51 -0.04 -0.18 -0.04 1.69 -0.08 2dppB1 LYS 149 HD3 -0.68 -0.05 -0.09 -0.04 1.68 0.82 2dppB1 LYS 149 HE2 -0.12 -0.05 -0.07 -0.04 2.99 2.70 2dppB1 LYS 149 HE3 -0.20 0.05 -0.12 -0.04 2.99 2.67 2dppB1 THR 150 H -0.03 0.64 0.19 -0.55 8.28 8.53 2dppB1 THR 150 HA -0.02 0.09 0.86 -0.75 4.39 4.56 2dppB1 THR 150 HB 0.36 0.07 0.20 -0.04 4.32 4.92 2dppB1 THR 150 HG23 0.22 0.02 -0.02 -0.04 1.22 1.40 2dppB1 LYS 151 H 0.09 0.66 0.34 -0.55 8.42 8.95 2dppB1 LYS 151 HA 0.03 0.05 0.18 -0.75 4.32 3.83 2dppB1 LYS 151 HB2 0.17 0.02 0.03 -0.04 1.87 2.05 2dppB1 LYS 151 HB3 0.08 -0.03 -0.15 -0.04 1.79 1.64 2dppB1 LYS 151 HG2 0.04 -0.03 -0.15 -0.04 1.46 1.29 2dppB1 LYS 151 HG3 0.04 0.00 -0.39 -0.04 1.46 1.06 2dppB1 LYS 151 HD2 0.09 0.13 -0.01 -0.04 1.69 1.86 2dppB1 LYS 151 HD3 0.07 -0.09 -0.07 -0.04 1.68 1.55 2dppB1 LYS 151 HE2 0.05 -0.08 -0.09 -0.04 2.99 2.83 2dppB1 LYS 151 HE3 0.06 0.14 -0.17 -0.04 2.99 2.98 2dppB1 ASN 152 H -0.02 0.16 0.07 -0.55 8.53 8.19 2dppB1 ASN 152 HA -0.15 0.20 0.85 -0.75 4.76 4.90 2dppB1 ASN 152 HB2 -0.06 0.04 0.08 -0.04 2.88 2.90 2dppB1 ASN 152 HB3 -0.05 -0.05 0.21 -0.04 2.79 2.86 2dppB1 ASN 152 HD21 0.08 -0.01 -0.07 -0.04 7.03 6.99 2dppB1 ASN 152 HD22 -0.01 -0.04 0.01 -0.04 7.74 7.66 2dppB1 ILE 153 H -0.15 0.32 -0.16 -0.55 8.25 7.71 2dppB1 ILE 153 HA -0.17 0.18 0.77 -0.75 4.18 4.20 2dppB1 ILE 153 HB 0.02 -0.04 0.01 -0.04 1.89 1.84 2dppB1 ILE 153 HG12 0.25 -0.03 -0.11 -0.04 1.49 1.55 2dppB1 ILE 153 HG13 0.21 0.05 -0.06 -0.04 1.21 1.37 2dppB1 ILE 153 HG23 0.04 -0.01 -0.12 -0.04 0.93 0.80 2dppB1 ILE 153 HD13 0.19 -0.01 -0.05 -0.04 0.88 0.97 2dppB1 HIS 154 H -0.05 0.10 -0.09 -0.55 8.41 7.83 2dppB1 HIS 154 HA -0.07 0.23 0.66 -0.75 4.63 4.70 2dppB1 HIS 154 HB2 -0.03 -0.06 0.06 -0.04 3.26 3.19 2dppB1 HIS 154 HB3 -0.05 0.02 0.06 -0.04 3.20 3.19 2dppB1 HIS 154 HD2 -0.03 -0.04 -0.16 -0.04 6.97 6.70 2dppB1 HIS 154 HE1 -0.13 0.01 -0.04 -0.04 7.75 7.55 2dppB1 PRO 155 HA 0.04 -0.04 0.46 -0.51 4.44 4.38 2dppB1 PRO 155 HB2 0.03 0.18 -0.20 -0.04 2.28 2.25 2dppB1 PRO 155 HB3 0.06 -0.04 0.02 -0.04 2.02 2.01 2dppB1 PRO 155 HG2 -0.01 0.12 -0.08 -0.04 2.03 2.02 2dppB1 PRO 155 HG3 0.06 -0.04 -0.06 -0.04 2.03 1.95 2dppB1 PRO 155 HD2 -0.02 0.23 -0.11 -0.04 3.68 3.74 2dppB1 PRO 155 HD3 0.02 -0.03 -0.22 -0.04 3.65 3.38 2dppB1 THR 156 H 0.01 0.00 0.22 -0.55 8.28 7.97 2dppB1 THR 156 HA -0.00 0.12 0.63 -0.75 4.39 4.38 2dppB1 THR 156 HB -0.02 -0.00 0.10 -0.04 4.32 4.36 2dppB1 THR 156 HG23 -0.00 0.02 0.03 -0.04 1.22 1.23 2dppB1 GLY 157 H 0.01 -0.10 -0.02 -0.55 8.43 7.77 2dppB1 GLY 157 HA2 0.12 0.14 0.62 -0.51 4.01 4.39 2dppB1 GLY 157 HA3 0.11 -0.02 0.33 -0.51 4.01 3.93 2dppB1 HIS 158 H 0.53 0.05 0.09 -0.55 8.41 8.53 2dppB1 HIS 158 HA 0.01 0.19 0.41 -0.75 4.63 4.49 2dppB1 HIS 158 HB2 -0.16 -0.01 0.08 -0.04 3.26 3.13 2dppB1 HIS 158 HB3 -0.14 -0.01 0.05 -0.04 3.20 3.06 2dppB1 HIS 158 HD2 -0.18 0.07 -0.24 -0.04 6.97 6.58 2dppB1 HIS 158 HE1 0.02 -0.00 -0.13 -0.04 7.75 7.60 2dppB1 THR 159 H -0.22 0.42 0.20 -0.55 8.28 8.13 2dppB1 THR 159 HA -0.29 0.09 0.59 -0.75 4.39 4.02 2dppB1 THR 159 HB -0.14 -0.54 -0.33 -0.04 4.32 3.26 2dppB1 THR 159 HG23 -0.13 -0.01 0.03 -0.04 1.22 1.07 2dppB1 ARG 160 H 0.03 0.09 0.07 -0.55 8.46 8.10 2dppB1 ARG 160 HA 0.03 0.20 0.67 -0.75 4.34 4.48 2dppB1 ARG 160 HB2 0.45 -0.06 0.11 -0.04 1.90 2.36 2dppB1 ARG 160 HB3 0.42 0.07 0.21 -0.04 1.80 2.45 2dppB1 ARG 160 HG2 -0.16 -0.10 -0.16 -0.04 1.67 1.21 2dppB1 ARG 160 HG3 0.19 0.00 -0.01 -0.04 1.67 1.81 2dppB1 ARG 160 HD2 -0.02 0.18 -0.12 -0.04 3.22 3.22 2dppB1 ARG 160 HD3 0.12 -0.03 -0.15 -0.04 3.22 3.12 2dppB1 PHE 161 H -0.09 0.17 -0.38 -0.55 8.34 7.48 2dppB1 PHE 161 HA -0.23 0.16 0.58 -0.75 4.62 4.38 2dppB1 PHE 161 HB2 -1.88 -0.14 -0.00 -0.04 3.15 1.08 2dppB1 PHE 161 HB3 -0.55 0.04 0.10 -0.04 3.06 2.62 2dppB1 PHE 161 HD2 -0.26 -0.01 -0.04 -0.04 7.28 6.93 2dppB1 PHE 161 HE2 -0.13 0.04 -0.08 -0.04 7.38 7.17 2dppB1 PHE 161 HZ -0.10 -0.06 0.10 -0.04 7.32 7.22 2dppB1 PRO 162 HA -0.07 0.09 0.34 -0.51 4.44 4.30 2dppB1 PRO 162 HB2 -0.55 -0.08 -0.09 -0.04 2.28 1.52 2dppB1 PRO 162 HB3 0.07 -0.00 0.03 -0.04 2.02 2.07 2dppB1 PRO 162 HG2 -0.07 0.01 0.02 -0.04 2.03 1.94 2dppB1 PRO 162 HG3 0.06 0.05 -0.03 -0.04 2.03 2.06 2dppB1 PRO 162 HD2 0.01 0.04 0.14 -0.04 3.68 3.82 2dppB1 PRO 162 HD3 0.13 0.66 0.35 -0.04 3.65 4.75 2dppB1 ARG 163 H -0.06 0.16 0.15 -0.55 8.46 8.16 2dppB1 ARG 163 HA -0.24 0.12 0.26 -0.75 4.34 3.73 2dppB1 ARG 163 HB2 0.03 -0.01 0.14 -0.04 1.90 2.02 2dppB1 ARG 163 HB3 -0.01 0.05 -0.03 -0.04 1.80 1.77 2dppB1 ARG 163 HG2 -0.03 0.02 0.06 -0.04 1.67 1.67 2dppB1 ARG 163 HG3 -0.06 0.01 0.09 -0.04 1.67 1.67 2dppB1 ARG 163 HD2 -0.04 -0.03 0.05 -0.04 3.22 3.16 2dppB1 ARG 163 HD3 0.01 0.06 0.04 -0.04 3.22 3.28 2dppB1 TYR 164 H 0.10 0.03 -0.21 -0.55 8.29 7.66 2dppB1 TYR 164 HA -0.12 0.14 0.25 -0.75 4.56 4.08 2dppB1 TYR 164 HB2 -0.04 0.03 0.01 -0.04 3.06 3.01 2dppB1 TYR 164 HB3 0.16 0.21 -0.01 -0.04 2.98 3.30 2dppB1 TYR 164 HD2 -0.18 0.02 -0.14 -0.04 7.15 6.81 2dppB1 TYR 164 HE2 0.02 -0.03 -0.09 -0.04 6.85 6.70 2dppB1 ALA 165 H -0.65 0.42 -0.55 -0.55 8.40 7.07 2dppB1 ALA 165 HA -0.68 0.18 0.59 -0.75 4.34 3.68 2dppB1 ALA 165 HB3 -0.69 -0.03 -0.06 -0.04 1.41 0.59 2dppB1 ARG 166 H -0.41 0.49 -0.26 -0.55 8.46 7.73 2dppB1 ARG 166 HA -0.32 0.01 0.56 -0.75 4.34 3.84 2dppB1 ARG 166 HB2 -0.36 0.23 0.19 -0.04 1.90 1.92 2dppB1 ARG 166 HB3 -0.28 -0.06 0.05 -0.04 1.80 1.48 2dppB1 ARG 166 HG2 -0.59 0.02 0.09 -0.04 1.67 1.16 2dppB1 ARG 166 HG3 -1.49 -0.01 0.06 -0.04 1.67 0.18 2dppB1 ARG 166 HD2 -1.82 -0.07 -0.27 -0.04 3.22 1.03 2dppB1 ARG 166 HD3 -0.75 -0.00 -0.55 -0.04 3.22 1.88 2dppB1 ASP 167 H 0.01 0.25 -0.15 -0.55 8.40 7.96 2dppB1 ASP 167 HA -0.09 0.24 0.16 -0.75 4.63 4.19 2dppB1 ASP 167 HB2 -0.09 -0.09 -0.36 -0.04 2.71 2.12 2dppB1 ASP 167 HB3 -0.09 0.15 0.01 -0.04 2.70 2.72 2dppB1 LYS 168 H -0.07 0.09 -0.03 -0.55 8.42 7.86 2dppB1 LYS 168 HA -0.11 0.18 0.85 -0.75 4.32 4.48 2dppB1 LYS 168 HB2 -0.12 -0.01 -0.16 -0.04 1.87 1.54 2dppB1 LYS 168 HB3 0.03 -0.02 -0.12 -0.04 1.79 1.64 2dppB1 LYS 168 HG2 -0.23 0.18 -0.78 -0.04 1.46 0.59 2dppB1 LYS 168 HG3 -0.39 -0.01 -0.14 -0.04 1.46 0.87 2dppB1 LYS 168 HD2 -0.15 -0.10 -0.19 -0.04 1.69 1.21 2dppB1 LYS 168 HD3 -0.12 0.09 -0.17 -0.04 1.68 1.44 2dppB1 LYS 168 HE2 -0.34 0.11 0.06 -0.04 2.99 2.79 2dppB1 LYS 168 HE3 -0.22 0.13 0.09 -0.04 2.99 2.95 2dppB1 TYR 169 H 0.07 0.13 0.18 -0.55 8.29 8.12 2dppB1 TYR 169 HA -0.00 0.27 1.03 -0.75 4.56 5.10 2dppB1 TYR 169 HB2 -0.01 -0.08 0.15 -0.04 3.06 3.08 2dppB1 TYR 169 HB3 -0.05 0.03 0.09 -0.04 2.98 3.00 2dppB1 TYR 169 HD2 -0.03 0.10 0.05 -0.04 7.15 7.23 2dppB1 TYR 169 HE2 -0.02 0.00 -0.04 -0.04 6.85 6.75 2dppB1 GLY 170 H -0.06 0.47 0.28 -0.55 8.43 8.58 2dppB1 GLY 170 HA2 -0.34 0.09 0.60 -0.51 4.01 3.85 2dppB1 GLY 170 HA3 -0.98 0.03 0.30 -0.51 4.01 2.86 2dppB1 VAL 171 H -0.43 0.52 0.32 -0.55 8.24 8.09 2dppB1 VAL 171 HA -0.20 0.34 1.16 -0.75 4.13 4.67 2dppB1 VAL 171 HB -0.12 0.18 -0.13 -0.04 2.12 2.02 2dppB1 VAL 171 HG13 -0.13 0.00 -0.16 -0.04 0.97 0.64 2dppB1 VAL 171 HG23 -0.10 -0.03 -0.17 -0.04 0.95 0.61 2dppB1 ILE 172 H -0.16 0.54 0.18 -0.55 8.25 8.26 2dppB1 ILE 172 HA -0.12 0.10 0.44 -0.75 4.18 3.85 2dppB1 ILE 172 HB -0.04 0.04 0.04 -0.04 1.89 1.88 2dppB1 ILE 172 HG12 -0.22 0.14 0.03 -0.04 1.49 1.40 2dppB1 ILE 172 HG13 -0.13 -0.06 -0.12 -0.04 1.21 0.86 2dppB1 ILE 172 HG23 0.11 -0.02 -0.40 -0.04 0.93 0.58 2dppB1 ILE 172 HD13 -0.46 -0.00 -0.17 -0.04 0.88 0.21 2dppB1 ASP 173 H -0.05 0.73 0.47 -0.55 8.40 9.00 2dppB1 ASP 173 HA -0.02 0.13 0.81 -0.75 4.63 4.80 2dppB1 ASP 173 HB2 -0.00 -0.00 -0.02 -0.04 2.71 2.64 2dppB1 ASP 173 HB3 0.05 -0.05 -0.08 -0.04 2.70 2.58 2dppB1 GLU 174 H -0.08 0.30 0.29 -0.55 8.60 8.57 2dppB1 GLU 174 HA -0.11 0.11 0.47 -0.75 4.29 4.00 2dppB1 GLU 174 HB2 -0.15 0.19 -0.02 -0.04 2.09 2.07 2dppB1 GLU 174 HB3 -0.38 -0.10 -0.08 -0.04 1.99 1.38 2dppB1 GLU 174 HG2 -0.63 -0.08 -0.46 -0.04 2.34 1.13 2dppB1 GLU 174 HG3 -0.20 0.01 -0.00 -0.04 2.34 2.10 2dppB1 VAL 175 H -0.14 0.23 0.11 -0.55 8.24 7.90 2dppB1 VAL 175 HA -0.35 0.15 0.93 -0.75 4.13 4.11 2dppB1 VAL 175 HB -0.12 0.04 0.18 -0.04 2.12 2.17 2dppB1 VAL 175 HG13 -0.38 -0.01 -0.04 -0.04 0.97 0.50 2dppB1 VAL 175 HG23 0.04 0.01 -0.03 -0.04 0.95 0.92 2dppB1 TYR 176 H -0.25 0.74 0.34 -0.55 8.29 8.57 2dppB1 TYR 176 HA -0.08 0.05 0.21 -0.75 4.56 3.99 2dppB1 TYR 176 HB2 -0.38 0.10 0.09 -0.04 3.06 2.83 2dppB1 TYR 176 HB3 -0.20 -0.01 -0.09 -0.04 2.98 2.64 2dppB1 TYR 176 HD2 -0.19 0.02 -0.27 -0.04 7.15 6.66 2dppB1 TYR 176 HE2 -0.07 0.02 -0.23 -0.04 6.85 6.53 2dppB1 GLY 177 H -0.02 0.16 0.13 -0.55 8.43 8.15 2dppB1 GLY 177 HA2 0.22 0.03 0.33 -0.51 4.01 4.08 2dppB1 GLY 177 HA3 0.12 0.21 0.60 -0.51 4.01 4.42 2dppB1 ALA 178 H -0.04 0.31 0.19 -0.55 8.40 8.31 2dppB1 ALA 178 HA -0.21 0.20 0.62 -0.75 4.34 4.19 2dppB1 ALA 178 HB3 -0.46 0.02 -0.25 -0.04 1.41 0.68 2dppB1 HIS 179 H 0.21 0.52 0.27 -0.55 8.41 8.86 2dppB1 HIS 179 HA 0.09 0.33 0.91 -0.75 4.63 5.20 2dppB1 HIS 179 HB2 0.19 -0.05 0.02 -0.04 3.26 3.38 2dppB1 HIS 179 HB3 0.36 0.08 -0.06 -0.04 3.20 3.52 2dppB1 HIS 179 HD2 -0.02 0.04 -0.84 -0.04 6.97 6.10 2dppB1 HIS 179 HE1 -0.20 -0.00 -0.08 -0.04 7.75 7.42 2dppB1 VAL 180 H 0.15 0.53 0.24 -0.55 8.24 8.60 2dppB1 VAL 180 HA 0.14 0.09 0.36 -0.75 4.13 3.97 2dppB1 VAL 180 HB 0.12 -0.07 0.11 -0.04 2.12 2.24 2dppB1 VAL 180 HG13 0.04 -0.03 -0.12 -0.04 0.97 0.82 2dppB1 VAL 180 HG23 0.04 0.07 0.09 -0.04 0.95 1.11 2dppB1 PHE 181 H 0.16 0.67 0.15 -0.55 8.34 8.77 2dppB1 PHE 181 HA -0.73 0.14 0.60 -0.75 4.62 3.87 2dppB1 PHE 181 HB2 -0.08 0.08 0.11 -0.04 3.15 3.22 2dppB1 PHE 181 HB3 -0.10 0.10 0.14 -0.04 3.06 3.16 2dppB1 PHE 181 HD2 -0.51 0.06 0.00 -0.04 7.28 6.79 2dppB1 PHE 181 HE2 -0.16 0.03 -0.06 -0.04 7.38 7.15 2dppB1 PHE 181 HZ 0.06 0.08 -0.06 -0.04 7.32 7.37 2dppB1 PRO 182 HA -0.21 -0.04 0.19 -0.51 4.44 3.87 2dppB1 PRO 182 HB2 -0.50 0.01 -0.10 -0.04 2.28 1.65 2dppB1 PRO 182 HB3 -0.12 0.03 -0.04 -0.04 2.02 1.86 2dppB1 PRO 182 HG2 -1.30 0.02 0.06 -0.04 2.03 0.77 2dppB1 PRO 182 HG3 -0.49 0.07 0.05 -0.04 2.03 1.62 2dppB1 PRO 182 HD2 -2.19 0.02 0.21 -0.04 3.68 1.68 2dppB1 PRO 182 HD3 -1.22 0.53 0.38 -0.04 3.65 3.30 2dppB1 ASP 183 H -1.41 0.06 -0.22 -0.55 8.40 6.28 2dppB1 ASP 183 HA -0.24 0.40 0.40 -0.75 4.63 4.44 2dppB1 ASP 183 HB2 -0.84 -0.05 -0.01 -0.04 2.71 1.77 2dppB1 ASP 183 HB3 -0.14 0.08 0.09 -0.04 2.70 2.68 2dppB1 ASP 184 H -0.47 0.23 -0.26 -0.55 8.40 7.36 2dppB1 ASP 184 HA 0.06 0.21 0.88 -0.75 4.63 5.03 2dppB1 ASP 184 HB2 0.14 0.08 -0.05 -0.04 2.71 2.84 2dppB1 ASP 184 HB3 0.09 0.04 -0.20 -0.04 2.70 2.59 2dppB1 ALA 185 H -0.09 0.53 0.06 -0.55 8.40 8.35 2dppB1 ALA 185 HA -0.01 0.05 0.31 -0.75 4.34 3.93 2dppB1 ALA 185 HB3 -0.03 -0.02 -0.05 -0.04 1.41 1.28 2dppB1 ALA 186 H -0.11 0.51 -0.35 -0.55 8.40 7.90 2dppB1 ALA 186 HA -0.17 -0.16 -0.04 -0.75 4.34 3.21 2dppB1 ALA 186 HB3 -0.33 0.02 -0.04 -0.04 1.41 1.02 2dppB1 HIS 187 H -0.06 0.27 -0.45 -0.55 8.41 7.62 2dppB1 HIS 187 HA 0.01 0.16 0.65 -0.75 4.63 4.69 2dppB1 HIS 187 HB2 0.00 0.08 0.09 -0.04 3.26 3.39 2dppB1 HIS 187 HB3 0.01 0.00 0.17 -0.04 3.20 3.34 2dppB1 HIS 187 HD2 0.00 0.32 0.10 -0.04 6.97 7.35 2dppB1 HIS 187 HE1 0.01 0.05 -0.02 -0.04 7.75 7.75 2dppB1 ARG 188 H -0.01 0.41 -0.54 -0.55 8.46 7.77 2dppB1 ARG 188 HA 0.01 -0.04 0.29 -0.75 4.34 3.85 2dppB1 ARG 188 HB2 0.04 0.17 -0.53 -0.04 1.90 1.54 2dppB1 ARG 188 HB3 0.02 -0.05 0.23 -0.04 1.80 1.96 2dppB1 ARG 188 HG2 -0.01 -0.04 0.00 -0.04 1.67 1.59 2dppB1 ARG 188 HG3 -0.01 -0.01 -0.03 -0.04 1.67 1.58 2dppB1 ARG 188 HD2 0.02 0.02 -0.17 -0.04 3.22 3.04 2dppB1 ARG 188 HD3 -0.01 0.01 -0.05 -0.04 3.22 3.13 2dppB1 LYS 189 H 0.05 0.43 -0.30 -0.55 8.42 8.05 2dppB1 LYS 189 HA 0.04 0.22 0.79 -0.75 4.32 4.61 2dppB1 LYS 189 HB2 0.07 -0.02 0.03 -0.04 1.87 1.91 2dppB1 LYS 189 HB3 0.05 -0.07 0.15 -0.04 1.79 1.88 2dppB1 LYS 189 HG2 0.05 0.07 -0.16 -0.04 1.46 1.38 2dppB1 LYS 189 HG3 0.10 0.13 -0.20 -0.04 1.46 1.45 2dppB1 LYS 189 HD2 0.05 -0.04 0.03 -0.04 1.69 1.68 2dppB1 LYS 189 HD3 0.03 -0.05 0.02 -0.04 1.68 1.64 2dppB1 LYS 189 HE2 0.01 -0.02 0.01 -0.04 2.99 2.94 2dppB1 LYS 189 HE3 0.04 0.11 0.03 -0.04 2.99 3.12 2dppB1 GLY 190 H 0.03 0.08 -0.42 -0.55 8.43 7.57 2dppB1 GLY 190 HA2 0.02 -0.01 0.32 -0.51 4.01 3.83 2dppB1 GLY 190 HA3 0.04 0.23 0.86 -0.51 4.01 4.63 2dppB1 GLU 191 H 0.03 0.15 0.11 -0.55 8.60 8.35 2dppB1 GLU 191 HA 0.04 0.05 0.54 -0.75 4.29 4.17 2dppB1 GLU 191 HB2 0.03 -0.00 0.14 -0.04 2.09 2.22 2dppB1 GLU 191 HB3 0.04 0.03 -0.03 -0.04 1.99 1.99 2dppB1 GLU 191 HG2 0.03 -0.03 0.03 -0.04 2.34 2.33 2dppB1 GLU 191 HG3 0.02 -0.01 0.01 -0.04 2.34 2.31 2dppB1 ASN 192 H 0.04 0.03 -0.04 -0.55 8.53 8.02 2dppB1 ASN 192 HA 0.03 0.03 0.29 -0.75 4.76 4.36 2dppB1 ASN 192 HB2 0.14 -0.00 -0.12 -0.04 2.88 2.86 2dppB1 ASN 192 HB3 0.03 0.03 0.07 -0.04 2.79 2.88 2dppB1 ASN 192 HD21 0.06 0.23 0.02 -0.04 7.03 7.30 2dppB1 ASN 192 HD22 0.13 -0.06 -0.15 -0.04 7.74 7.62 2dppB1 PRO 193 HA 0.16 0.16 0.27 -0.51 4.44 4.52 2dppB1 PRO 193 HB2 -0.00 -0.03 -0.39 -0.04 2.28 1.82 2dppB1 PRO 193 HB3 0.09 0.02 -0.49 -0.04 2.02 1.60 2dppB1 PRO 193 HG2 -0.01 0.02 -0.13 -0.04 2.03 1.86 2dppB1 PRO 193 HG3 0.01 0.06 -0.15 -0.04 2.03 1.92 2dppB1 PRO 193 HD2 0.02 0.04 0.03 -0.04 3.68 3.73 2dppB1 PRO 193 HD3 0.04 -0.02 -0.42 -0.04 3.65 3.21 2dppB1 GLN 194 H 0.24 0.52 0.24 -0.55 8.47 8.92 2dppB1 GLN 194 HA -0.06 0.13 0.73 -0.75 4.36 4.40 2dppB1 GLN 194 HB2 0.20 0.03 0.10 -0.04 2.15 2.44 2dppB1 GLN 194 HB3 0.18 -0.06 0.04 -0.04 2.02 2.14 2dppB1 GLN 194 HG2 -0.10 -0.04 0.11 -0.04 2.40 2.33 2dppB1 GLN 194 HG3 -0.22 0.21 -0.08 -0.04 2.39 2.26 2dppB1 GLN 194 HE21 -1.65 -0.02 -0.01 -0.04 6.97 5.25 2dppB1 GLN 194 HE22 -0.78 0.13 -0.01 -0.04 7.69 6.99 2dppB1 TYR 195 H 0.09 0.12 0.12 -0.55 8.29 8.07 2dppB1 TYR 195 HA -0.12 0.18 0.47 -0.75 4.56 4.34 2dppB1 TYR 195 HB2 0.01 -0.09 0.14 -0.04 3.06 3.08 2dppB1 TYR 195 HB3 -0.52 0.06 0.01 -0.04 2.98 2.49 2dppB1 TYR 195 HD2 -0.09 -0.04 -0.13 -0.04 7.15 6.85 2dppB1 TYR 195 HE2 -0.03 0.05 -0.32 -0.04 6.85 6.52 2dppB1 LEU 196 H -0.24 0.77 0.51 -0.55 8.37 8.86 2dppB1 LEU 196 HA -0.45 0.16 0.97 -0.75 4.35 4.28 2dppB1 LEU 196 HB2 -0.99 0.03 0.06 -0.04 1.64 0.69 2dppB1 LEU 196 HB3 -0.60 -0.01 0.09 -0.04 1.64 1.08 2dppB1 LEU 196 HG -0.30 0.00 -0.26 -0.04 1.64 1.04 2dppB1 LEU 196 HD13 -1.81 0.02 -0.25 -0.04 0.93 -1.16 2dppB1 LEU 196 HD23 -1.01 -0.00 -0.11 -0.04 0.89 -0.27 2dppB1 TYR 197 H 0.00 0.60 0.26 -0.55 8.29 8.60 2dppB1 TYR 197 HA -0.15 0.19 1.15 -0.75 4.56 5.00 2dppB1 TYR 197 HB2 -0.06 0.09 0.01 -0.04 3.06 3.06 2dppB1 TYR 197 HB3 -0.09 0.05 -0.02 -0.04 2.98 2.88 2dppB1 TYR 197 HD2 -0.01 0.11 -0.18 -0.04 7.15 7.03 2dppB1 TYR 197 HE2 0.10 0.09 -0.10 -0.04 6.85 6.90 2dppB1 ARG 198 H -0.26 0.43 0.32 -0.55 8.46 8.40 2dppB1 ARG 198 HA 0.14 0.21 0.86 -0.75 4.34 4.79 2dppB1 ARG 198 HB2 -0.04 0.03 0.01 -0.04 1.90 1.86 2dppB1 ARG 198 HB3 -0.09 -0.10 0.06 -0.04 1.80 1.63 2dppB1 ARG 198 HG2 0.24 -0.02 -0.26 -0.04 1.67 1.59 2dppB1 ARG 198 HG3 0.22 0.01 -0.14 -0.04 1.67 1.72 2dppB1 ARG 198 HD2 0.21 0.01 -0.12 -0.04 3.22 3.28 2dppB1 ARG 198 HD3 0.19 0.02 -0.10 -0.04 3.22 3.29 2dppB1 VAL 199 H 0.11 0.63 0.28 -0.55 8.24 8.71 2dppB1 VAL 199 HA -0.17 0.14 0.91 -0.75 4.13 4.25 2dppB1 VAL 199 HB 0.08 0.08 -0.00 -0.04 2.12 2.24 2dppB1 VAL 199 HG13 -0.62 0.01 -0.29 -0.04 0.97 0.03 2dppB1 VAL 199 HG23 -0.05 -0.00 -0.35 -0.04 0.95 0.50 2dppB1 ARG 200 H -0.35 0.57 0.29 -0.55 8.46 8.42 2dppB1 ARG 200 HA -0.55 0.17 0.88 -0.75 4.34 4.09 2dppB1 ARG 200 HB2 -0.53 -0.02 0.05 -0.04 1.90 1.36 2dppB1 ARG 200 HB3 -0.33 0.01 0.15 -0.04 1.80 1.58 2dppB1 ARG 200 HG2 -0.33 -0.01 -0.30 -0.04 1.67 0.99 2dppB1 ARG 200 HG3 -0.96 -0.01 -0.07 -0.04 1.67 0.59 2dppB1 ARG 200 HD2 -0.16 0.00 -0.07 -0.04 3.22 2.94 2dppB1 ARG 200 HD3 -0.16 0.01 -0.07 -0.04 3.22 2.97 2dppB1 PHE 201 H -0.06 0.68 0.38 -0.55 8.34 8.79 2dppB1 PHE 201 HA -0.09 0.17 0.99 -0.75 4.62 4.93 2dppB1 PHE 201 HB2 -0.05 -0.03 0.11 -0.04 3.15 3.14 2dppB1 PHE 201 HB3 -0.11 0.05 -0.01 -0.04 3.06 2.96 2dppB1 PHE 201 HD2 -0.06 0.14 -0.12 -0.04 7.28 7.19 2dppB1 PHE 201 HE2 -0.05 0.03 -0.34 -0.04 7.38 6.98 2dppB1 PHE 201 HZ -0.05 -0.01 -0.17 -0.04 7.32 7.05 2dppB1 GLU 202 H 0.04 0.20 0.21 -0.55 8.60 8.51 2dppB1 GLU 202 HA 0.05 0.21 0.78 -0.75 4.29 4.57 2dppB1 GLU 202 HB2 0.03 -0.10 0.15 -0.04 2.09 2.13 2dppB1 GLU 202 HB3 0.04 0.01 0.17 -0.04 1.99 2.17 2dppB1 GLU 202 HG2 -0.03 0.01 0.07 -0.04 2.34 2.35 2dppB1 GLU 202 HG3 -0.01 0.05 0.04 -0.04 2.34 2.38 2dppB1 ALA 203 H 0.12 0.62 0.43 -0.55 8.40 9.02 2dppB1 ALA 203 HA 0.19 0.04 0.33 -0.75 4.34 4.15 2dppB1 ALA 203 HB3 0.30 -0.00 0.13 -0.04 1.41 1.80 2dppB1 GLU 204 H 0.09 0.02 -0.11 -0.55 8.60 8.05 2dppB1 GLU 204 HA 0.11 0.09 0.25 -0.75 4.29 3.99 2dppB1 GLU 204 HB2 0.07 -0.05 0.12 -0.04 2.09 2.18 2dppB1 GLU 204 HB3 0.04 0.00 -0.01 -0.04 1.99 1.98 2dppB1 GLU 204 HG2 0.08 -0.01 -0.16 -0.04 2.34 2.21 2dppB1 GLU 204 HG3 0.08 -0.04 -0.15 -0.04 2.34 2.18 2dppB1 GLU 205 H 0.01 0.06 -0.19 -0.55 8.60 7.93 2dppB1 GLU 205 HA 0.00 0.09 0.48 -0.75 4.29 4.11 2dppB1 GLU 205 HB2 0.06 -0.08 0.14 -0.04 2.09 2.16 2dppB1 GLU 205 HB3 0.05 -0.02 0.21 -0.04 1.99 2.18 2dppB1 GLU 205 HG2 0.17 0.28 0.15 -0.04 2.34 2.90 2dppB1 GLU 205 HG3 0.01 0.11 -0.16 -0.04 2.34 2.26 2dppB1 LEU 206 H -0.23 0.42 -0.05 -0.55 8.37 7.97 2dppB1 LEU 206 HA -0.53 0.17 0.40 -0.75 4.35 3.64 2dppB1 LEU 206 HB2 -1.39 -0.07 0.06 -0.04 1.64 0.20 2dppB1 LEU 206 HB3 -2.08 0.02 -0.03 -0.04 1.64 -0.49 2dppB1 LEU 206 HG -0.21 -0.02 -0.10 -0.04 1.64 1.26 2dppB1 LEU 206 HD13 -0.13 -0.04 -0.15 -0.04 0.93 0.57 2dppB1 LEU 206 HD23 -0.58 0.03 -0.12 -0.04 0.89 0.19 2dppB1 TRP 207 H -0.23 0.44 -0.06 -0.55 7.97 7.57 2dppB1 TRP 207 HA -0.24 0.30 0.77 -0.75 4.62 4.71 2dppB1 TRP 207 HB2 -0.90 -0.14 0.02 -0.04 3.23 2.17 2dppB1 TRP 207 HB3 -1.18 0.00 0.06 -0.04 3.23 2.07 2dppB1 TRP 207 HD1 -0.09 -0.04 0.06 -0.04 7.22 7.11 2dppB1 TRP 207 HE1 -0.02 -0.05 -0.10 -0.04 10.20 9.99 2dppB1 TRP 207 HE3 -0.16 0.08 -0.05 -0.04 7.59 7.41 2dppB1 TRP 207 HZ2 -0.26 -0.06 -0.10 -0.04 7.44 6.97 2dppB1 TRP 207 HZ3 -0.03 0.07 0.01 -0.04 7.13 7.13 2dppB1 TRP 207 HH2 -0.35 -0.06 -0.20 -0.04 7.19 6.54 2dppB1 GLY 208 H -0.01 0.46 -0.03 -0.55 8.43 8.31 2dppB1 GLY 208 HA2 0.08 0.08 0.36 -0.51 4.01 4.02 2dppB1 GLY 208 HA3 0.10 0.09 0.72 -0.51 4.01 4.41 2dppB1 TYR 209 H 0.16 0.14 -0.26 -0.55 8.29 7.79 2dppB1 TYR 209 HA 0.09 0.14 0.58 -0.75 4.56 4.61 2dppB1 TYR 209 HB2 0.21 -0.08 -0.03 -0.04 3.06 3.12 2dppB1 TYR 209 HB3 0.09 0.00 -0.14 -0.04 2.98 2.88 2dppB1 TYR 209 HD2 0.01 -0.00 -0.27 -0.04 7.15 6.85 2dppB1 TYR 209 HE2 -0.11 0.01 -0.06 -0.04 6.85 6.65 2dppB1 LYS 210 H 0.15 0.23 0.05 -0.55 8.42 8.29 2dppB1 LYS 210 HA 0.12 0.05 0.93 -0.75 4.32 4.67 2dppB1 LYS 210 HB2 0.08 0.05 0.05 -0.04 1.87 2.01 2dppB1 LYS 210 HB3 0.07 0.01 0.13 -0.04 1.79 1.95 2dppB1 LYS 210 HG2 0.04 0.02 0.01 -0.04 1.46 1.49 2dppB1 LYS 210 HG3 0.05 -0.01 -0.05 -0.04 1.46 1.41 2dppB1 LYS 210 HD2 0.05 -0.01 0.05 -0.04 1.69 1.73 2dppB1 LYS 210 HD3 0.05 0.01 0.01 -0.04 1.68 1.70 2dppB1 LYS 210 HE2 0.08 0.07 0.16 -0.04 2.99 3.26 2dppB1 LYS 210 HE3 0.11 0.18 0.38 -0.04 2.99 3.62 2dppB1 GLN 211 H 0.12 0.31 0.16 -0.55 8.47 8.51 2dppB1 GLN 211 HA 0.06 0.10 0.25 -0.75 4.36 4.01 2dppB1 GLN 211 HB2 0.07 -0.06 -0.01 -0.04 2.15 2.11 2dppB1 GLN 211 HB3 0.05 0.13 0.18 -0.04 2.02 2.35 2dppB1 GLN 211 HG2 0.15 -0.02 -0.84 -0.04 2.40 1.65 2dppB1 GLN 211 HG3 0.17 -0.05 -0.23 -0.04 2.39 2.24 2dppB1 GLN 211 HE21 0.01 0.03 -0.08 -0.04 6.97 6.88 2dppB1 GLN 211 HE22 0.28 -0.01 -0.14 -0.04 7.69 7.78 2dppB1 LYS 212 H 0.06 0.19 0.05 -0.55 8.42 8.16 2dppB1 LYS 212 HA 0.07 0.13 0.29 -0.75 4.32 4.06 2dppB1 LYS 212 HB2 0.05 0.02 0.19 -0.04 1.87 2.09 2dppB1 LYS 212 HB3 0.05 0.04 0.16 -0.04 1.79 2.00 2dppB1 LYS 212 HG2 0.04 0.02 -0.06 -0.04 1.46 1.43 2dppB1 LYS 212 HG3 0.04 -0.03 0.02 -0.04 1.46 1.45 2dppB1 LYS 212 HD2 0.03 0.01 0.03 -0.04 1.69 1.72 2dppB1 LYS 212 HD3 0.03 0.02 0.02 -0.04 1.68 1.71 2dppB1 LYS 212 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 2dppB1 LYS 212 HE3 0.02 0.01 -0.00 -0.04 2.99 2.98 2dppB1 ASP 213 H 0.12 0.59 0.07 -0.55 8.40 8.63 2dppB1 ASP 213 HA 0.12 0.22 0.95 -0.75 4.63 5.16 2dppB1 ASP 213 HB2 0.20 -0.05 -0.05 -0.04 2.71 2.78 2dppB1 ASP 213 HB3 0.16 0.05 0.02 -0.04 2.70 2.90 2dppB1 SER 214 H 0.17 0.42 0.27 -0.55 8.46 8.77 2dppB1 SER 214 HA 0.10 0.21 0.91 -0.75 4.49 4.96 2dppB1 SER 214 HB2 0.15 -0.04 -0.12 -0.04 3.95 3.90 2dppB1 SER 214 HB3 0.24 -0.01 -0.19 -0.04 3.93 3.93 2dppB1 VAL 215 H 0.14 0.74 0.37 -0.55 8.24 8.95 2dppB1 VAL 215 HA 0.28 0.16 0.94 -0.75 4.13 4.74 2dppB1 VAL 215 HB 0.27 0.00 0.05 -0.04 2.12 2.40 2dppB1 VAL 215 HG13 0.34 0.01 -0.12 -0.04 0.97 1.16 2dppB1 VAL 215 HG23 0.30 -0.00 -0.19 -0.04 0.95 1.02 2dppB1 TYR 216 H 0.42 0.20 0.17 -0.55 8.29 8.54 2dppB1 TYR 216 HA 0.15 0.31 0.96 -0.75 4.56 5.23 2dppB1 TYR 216 HB2 0.11 -0.01 0.13 -0.04 3.06 3.24 2dppB1 TYR 216 HB3 0.10 -0.02 -0.06 -0.04 2.98 2.95 2dppB1 TYR 216 HD2 0.06 -0.03 -0.16 -0.04 7.15 6.98 2dppB1 TYR 216 HE2 0.02 0.01 -0.09 -0.04 6.85 6.76 2dppB1 ILE 217 H 0.24 0.52 0.36 -0.55 8.25 8.83 2dppB1 ILE 217 HA 0.22 0.15 0.93 -0.75 4.18 4.73 2dppB1 ILE 217 HB 0.32 -0.01 -0.08 -0.04 1.89 2.08 2dppB1 ILE 217 HG12 0.26 0.09 -0.42 -0.04 1.49 1.37 2dppB1 ILE 217 HG13 0.35 0.00 -0.46 -0.04 1.21 1.06 2dppB1 ILE 217 HG23 0.14 0.04 -0.05 -0.04 0.93 1.02 2dppB1 ILE 217 HD13 -0.18 0.01 -0.15 -0.04 0.88 0.52 2dppB1 ASP 218 H 0.17 0.17 0.19 -0.55 8.40 8.38 2dppB1 ASP 218 HA 0.15 0.27 0.98 -0.75 4.63 5.27 2dppB1 ASP 218 HB2 0.02 -0.01 0.16 -0.04 2.71 2.84 2dppB1 ASP 218 HB3 -0.13 0.01 -0.02 -0.04 2.70 2.51 2dppB1 LEU 219 H 0.08 0.61 0.35 -0.55 8.37 8.86 2dppB1 LEU 219 HA 0.37 0.12 0.88 -0.75 4.35 4.96 2dppB1 LEU 219 HB2 0.11 -0.05 -0.02 -0.04 1.64 1.63 2dppB1 LEU 219 HB3 0.17 0.06 -0.06 -0.04 1.64 1.78 2dppB1 LEU 219 HG 0.23 -0.05 -0.54 -0.04 1.64 1.24 2dppB1 LEU 219 HD13 0.22 0.00 -0.14 -0.04 0.93 0.97 2dppB1 LEU 219 HD23 0.29 0.05 -0.05 -0.04 0.89 1.13 2dppB1 TRP 220 H 0.09 0.11 0.14 -0.55 7.97 7.77 2dppB1 TRP 220 HA 0.00 0.22 0.68 -0.75 4.62 4.77 2dppB1 TRP 220 HB2 -0.90 -0.02 0.13 -0.04 3.23 2.39 2dppB1 TRP 220 HB3 -0.26 -0.07 0.06 -0.04 3.23 2.91 2dppB1 TRP 220 HD1 0.03 -0.07 -0.03 -0.04 7.22 7.11 2dppB1 TRP 220 HE1 0.15 0.30 -0.13 -0.04 10.20 10.48 2dppB1 TRP 220 HE3 0.10 -0.03 0.04 -0.04 7.59 7.66 2dppB1 TRP 220 HZ2 0.16 0.07 -0.03 -0.04 7.44 7.60 2dppB1 TRP 220 HZ3 0.15 0.07 0.02 -0.04 7.13 7.33 2dppB1 TRP 220 HH2 0.10 -0.01 -0.01 -0.04 7.19 7.23 2dppB1 GLU 221 H 0.24 0.39 0.24 -0.55 8.60 8.92 2dppB1 GLU 221 HA 0.28 0.09 0.22 -0.75 4.29 4.12 2dppB1 GLU 221 HB2 0.43 0.05 0.21 -0.04 2.09 2.74 2dppB1 GLU 221 HB3 0.14 -0.05 0.17 -0.04 1.99 2.20 2dppB1 GLU 221 HG2 0.06 0.11 -0.12 -0.04 2.34 2.35 2dppB1 GLU 221 HG3 0.19 -0.01 0.04 -0.04 2.34 2.51 2dppB1 SER 222 H -0.03 0.03 -0.08 -0.55 8.46 7.84 2dppB1 SER 222 HA 0.04 0.16 0.42 -0.75 4.49 4.35 2dppB1 SER 222 HB2 -0.02 0.06 0.11 -0.04 3.95 4.06 2dppB1 SER 222 HB3 -0.18 -0.04 0.10 -0.04 3.93 3.77 2dppB1 TYR 223 H -0.04 0.37 -0.60 -0.55 8.29 7.47 2dppB1 TYR 223 HA -0.20 0.08 0.57 -0.75 4.56 4.26 2dppB1 TYR 223 HB2 -0.43 0.10 -0.01 -0.04 3.06 2.68 2dppB1 TYR 223 HB3 -1.69 -0.00 0.14 -0.04 2.98 1.38 2dppB1 TYR 223 HD2 -0.02 0.08 -0.08 -0.04 7.15 7.08 2dppB1 TYR 223 HE2 0.30 0.09 -0.07 -0.04 6.85 7.13 2dppB1 MET 224 H 0.05 0.57 -0.24 -0.55 8.47 8.30 2dppB1 MET 224 HA -0.08 0.15 1.10 -0.75 4.52 4.94 2dppB1 MET 224 HB2 -0.25 0.02 -0.08 -0.04 2.15 1.80 2dppB1 MET 224 HB3 -0.44 -0.02 -0.10 -0.04 2.03 1.43 2dppB1 MET 224 HG2 -0.13 0.04 -0.25 -0.04 2.63 2.25 2dppB1 MET 224 HG3 -0.11 -0.07 -0.44 -0.04 2.56 1.90 2dppB1 MET 224 HE3 -0.31 0.01 -0.25 -0.04 2.10 1.50 2dppB1 GLU 225 H -0.09 0.65 0.30 -0.55 8.60 8.91 2dppB1 GLU 225 HA 0.21 0.14 0.82 -0.75 4.29 4.71 2dppB1 GLU 225 HB2 0.01 0.04 0.02 -0.04 2.09 2.12 2dppB1 GLU 225 HB3 0.05 0.15 -0.01 -0.04 1.99 2.14 2dppB1 GLU 225 HG2 0.06 -0.02 0.06 -0.04 2.34 2.39 2dppB1 GLU 225 HG3 0.06 0.07 -0.28 -0.04 2.34 2.15 2dppB1 PRO 226 HA 0.14 0.07 0.44 -0.51 4.44 4.57 2dppB1 PRO 226 HB2 0.08 -0.00 0.04 -0.04 2.28 2.36 2dppB1 PRO 226 HB3 0.16 0.04 0.11 -0.04 2.02 2.30 2dppB1 PRO 226 HG2 0.06 0.04 0.05 -0.04 2.03 2.14 2dppB1 PRO 226 HG3 0.05 0.05 0.08 -0.04 2.03 2.16 2dppB1 PRO 226 HD2 0.10 0.11 0.21 -0.04 3.68 4.06 2dppB1 PRO 226 HD3 0.21 0.14 0.18 -0.04 3.65 4.14 2dppB1 VAL 227 H 0.05 0.20 0.12 -0.55 8.24 8.06 2dppB1 VAL 227 HA 0.07 0.28 0.65 -0.75 4.13 4.37 2dppB1 VAL 227 HB 0.13 0.00 0.03 -0.04 2.12 2.23 2dppB1 VAL 227 HG13 0.19 0.04 -0.28 -0.04 0.97 0.88 2dppB1 VAL 227 HG23 0.02 0.02 0.04 -0.04 0.95 0.99