============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TRP 32 1.040 -8.723 22.037 39.037 -99.200 -91.000 TRP6 32 1.020 -7.810 23.778 37.776 -99.200 -91.000 TRP 35 1.040 0.142 13.424 33.062 -99.200 -91.000 TRP6 35 1.020 -0.241 11.133 33.182 -99.200 -91.000 TYR 36 0.840 4.482 15.292 39.714 -99.200 -91.000 TYR 49 0.840 1.709 23.854 34.866 -99.200 -91.000 PHE 62 1.000 8.429 13.708 27.710 -99.200 -91.000 PHE 71 1.000 -7.808 14.644 33.847 -99.200 -91.000 PHE 83 1.000 13.069 3.262 26.960 -99.200 -91.000 TYR 86 0.840 7.006 8.718 32.060 -99.200 -91.000 TYR 87 0.840 4.784 7.482 40.419 -99.200 -91.000 TYR 91 0.840 -1.848 19.168 41.820 -99.200 -91.000 TYR 94 0.840 -3.444 19.213 47.394 -99.200 -91.000 PHE 96 1.000 1.942 12.282 43.949 -99.200 -91.000 PHE 114 1.000 23.321 -20.277 36.108 -99.200 -91.000 PHE 116 1.000 24.054 -20.539 43.159 -99.200 -91.000 PHE 137 1.000 13.793 -13.341 33.925 -99.200 -91.000 TYR 138 0.840 11.933 -7.796 27.612 -99.200 -91.000 TRP 146 1.040 11.711 -22.057 46.089 -99.200 -91.000 TRP6 146 1.020 13.838 -22.942 45.952 -99.200 -91.000 TYR 171 0.840 13.462 -6.710 33.543 -99.200 -91.000 TYR 184 0.840 19.250 -28.631 54.014 -99.200 -91.000 HIS 187 0.900 11.221 -32.130 54.468 -99.200 -91.000 TYR 190 0.840 15.713 -29.243 50.464 -99.200 -91.000 HIS 196 0.900 10.881 -16.041 30.455 -99.200 -91.000 PHE 207 1.000 19.877 -28.871 47.142 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dfbL1 ASP 1 HA 0.01 -0.06 0.13 -0.75 4.63 3.96 1dfbL1 ASP 1 HB2 0.01 -0.01 0.01 -0.04 2.71 2.68 1dfbL1 ASP 1 HB3 0.01 0.03 -0.11 -0.04 2.70 2.58 1dfbL1 ILE 2 H -0.01 0.01 0.03 -0.55 8.25 7.74 1dfbL1 ILE 2 HA 0.01 -0.01 -0.05 -0.75 4.18 3.37 1dfbL1 ILE 2 HB -0.03 -0.09 0.08 -0.04 1.89 1.81 1dfbL1 ILE 2 HG12 0.01 0.02 -0.05 -0.04 1.49 1.43 1dfbL1 ILE 2 HG13 0.01 0.03 -0.08 -0.04 1.21 1.13 1dfbL1 ILE 2 HG23 0.01 -0.00 -0.26 -0.04 0.93 0.63 1dfbL1 ILE 2 HD13 -0.00 -0.03 0.00 -0.04 0.88 0.81 1dfbL1 GLN 3 H 0.02 0.09 0.20 -0.55 8.47 8.23 1dfbL1 GLN 3 HA 0.02 0.13 0.65 -0.75 4.36 4.41 1dfbL1 GLN 3 HB2 0.02 -0.07 0.21 -0.04 2.15 2.26 1dfbL1 GLN 3 HB3 0.02 -0.00 0.06 -0.04 2.02 2.06 1dfbL1 GLN 3 HG2 0.02 -0.01 0.06 -0.04 2.40 2.43 1dfbL1 GLN 3 HG3 0.02 0.25 -0.03 -0.04 2.39 2.58 1dfbL1 GLN 3 HE21 0.02 -0.02 0.01 -0.04 6.97 6.94 1dfbL1 GLN 3 HE22 0.02 -0.07 0.03 -0.04 7.69 7.63 1dfbL1 MET 4 H 0.03 0.36 0.16 -0.55 8.47 8.47 1dfbL1 MET 4 HA 0.03 0.21 0.94 -0.75 4.52 4.94 1dfbL1 MET 4 HB2 0.02 0.03 -0.15 -0.04 2.15 2.01 1dfbL1 MET 4 HB3 -0.01 -0.02 -0.15 -0.04 2.03 1.81 1dfbL1 MET 4 HG2 -0.03 0.03 -0.37 -0.04 2.63 2.22 1dfbL1 MET 4 HG3 -0.07 0.07 -0.30 -0.04 2.56 2.22 1dfbL1 MET 4 HE3 -0.15 -0.02 -0.30 -0.04 2.10 1.59 1dfbL1 THR 5 H 0.06 0.56 0.39 -0.55 8.28 8.74 1dfbL1 THR 5 HA 0.06 0.19 1.04 -0.75 4.39 4.92 1dfbL1 THR 5 HB 0.05 0.00 -0.14 -0.04 4.32 4.19 1dfbL1 THR 5 HG23 0.05 0.00 -0.11 -0.04 1.22 1.12 1dfbL1 GLN 6 H 0.07 0.20 0.26 -0.55 8.47 8.46 1dfbL1 GLN 6 HA 0.12 0.37 1.22 -0.75 4.36 5.32 1dfbL1 GLN 6 HB2 0.10 -0.01 0.15 -0.04 2.15 2.35 1dfbL1 GLN 6 HB3 0.14 0.17 -0.03 -0.04 2.02 2.26 1dfbL1 GLN 6 HG2 0.18 0.26 -0.00 -0.04 2.40 2.80 1dfbL1 GLN 6 HG3 0.10 -0.21 -0.30 -0.04 2.39 1.95 1dfbL1 GLN 6 HE21 0.35 0.12 -0.30 -0.04 6.97 7.10 1dfbL1 GLN 6 HE22 0.33 0.10 -0.22 -0.04 7.69 7.86 1dfbL1 SER 7 H 0.11 0.48 0.37 -0.55 8.46 8.87 1dfbL1 SER 7 HA 0.06 0.12 0.76 -0.75 4.49 4.68 1dfbL1 SER 7 HB2 0.06 -0.04 0.02 -0.04 3.95 3.95 1dfbL1 SER 7 HB3 0.04 0.01 0.08 -0.04 3.93 4.02 1dfbL1 PRO 8 HA 0.05 0.02 0.41 -0.51 4.44 4.41 1dfbL1 PRO 8 HB2 0.04 0.23 0.11 -0.04 2.28 2.62 1dfbL1 PRO 8 HB3 0.03 -0.01 0.22 -0.04 2.02 2.22 1dfbL1 PRO 8 HG2 0.04 0.03 0.02 -0.04 2.03 2.08 1dfbL1 PRO 8 HG3 0.03 0.04 0.10 -0.04 2.03 2.16 1dfbL1 PRO 8 HD2 0.03 0.25 0.28 -0.04 3.68 4.20 1dfbL1 PRO 8 HD3 0.03 0.04 0.03 -0.04 3.65 3.71 1dfbL1 SER 9 H 0.04 0.09 0.20 -0.55 8.46 8.25 1dfbL1 SER 9 HA 0.05 0.21 0.66 -0.75 4.49 4.66 1dfbL1 SER 9 HB2 0.03 0.02 0.08 -0.04 3.95 4.04 1dfbL1 SER 9 HB3 0.04 0.04 0.17 -0.04 3.93 4.14 1dfbL1 THR 10 H 0.04 0.04 0.13 -0.55 8.28 7.94 1dfbL1 THR 10 HA 0.06 0.47 0.95 -0.75 4.39 5.11 1dfbL1 THR 10 HB 0.03 -0.04 -0.14 -0.04 4.32 4.12 1dfbL1 THR 10 HG23 0.04 0.05 -0.01 -0.04 1.22 1.25 1dfbL1 LEU 11 H 0.08 0.47 0.30 -0.55 8.37 8.68 1dfbL1 LEU 11 HA 0.06 0.11 0.94 -0.75 4.35 4.70 1dfbL1 LEU 11 HB2 0.07 0.01 -0.35 -0.04 1.64 1.33 1dfbL1 LEU 11 HB3 0.10 -0.06 0.01 -0.04 1.64 1.64 1dfbL1 LEU 11 HG 0.03 0.03 -0.04 -0.04 1.64 1.63 1dfbL1 LEU 11 HD13 0.02 -0.02 -0.13 -0.04 0.93 0.76 1dfbL1 LEU 11 HD23 0.04 0.03 0.03 -0.04 0.89 0.95 1dfbL1 SER 12 H 0.08 0.17 0.18 -0.55 8.46 8.35 1dfbL1 SER 12 HA 0.15 0.31 1.07 -0.75 4.49 5.26 1dfbL1 SER 12 HB2 0.12 -0.03 0.14 -0.04 3.95 4.14 1dfbL1 SER 12 HB3 0.17 -0.01 -0.01 -0.04 3.93 4.04 1dfbL1 ALA 13 H 0.18 0.69 0.35 -0.55 8.40 9.07 1dfbL1 ALA 13 HA 0.09 0.14 0.44 -0.75 4.34 4.25 1dfbL1 ALA 13 HB3 0.12 0.02 -0.02 -0.04 1.41 1.49 1dfbL1 SER 14 H 0.09 0.24 0.17 -0.55 8.46 8.41 1dfbL1 SER 14 HA 0.16 0.14 0.78 -0.75 4.49 4.82 1dfbL1 SER 14 HB2 0.04 0.08 0.02 -0.04 3.95 4.05 1dfbL1 SER 14 HB3 0.02 0.11 -0.05 -0.04 3.93 3.97 1dfbL1 VAL 15 H 0.18 0.16 0.05 -0.55 8.24 8.08 1dfbL1 VAL 15 HA 0.04 -0.05 0.25 -0.75 4.13 3.61 1dfbL1 VAL 15 HB 0.08 -0.08 -0.15 -0.04 2.12 1.93 1dfbL1 VAL 15 HG13 0.19 0.00 0.06 -0.04 0.97 1.18 1dfbL1 VAL 15 HG23 0.03 0.02 0.01 -0.04 0.95 0.97 1dfbL1 GLY 16 H -0.03 0.07 0.30 -0.55 8.43 8.22 1dfbL1 GLY 16 HA2 -0.03 -0.02 0.31 -0.51 4.01 3.76 1dfbL1 GLY 16 HA3 -0.01 0.18 0.96 -0.51 4.01 4.62 1dfbL1 ASP 17 H -0.00 0.45 0.14 -0.55 8.40 8.43 1dfbL1 ASP 17 HA -0.03 0.03 0.30 -0.75 4.63 4.19 1dfbL1 ASP 17 HB2 -0.01 -0.06 -0.04 -0.04 2.71 2.56 1dfbL1 ASP 17 HB3 -0.01 0.09 0.04 -0.04 2.70 2.77 1dfbL1 ARG 18 H -0.05 0.05 0.26 -0.55 8.46 8.17 1dfbL1 ARG 18 HA -0.11 0.36 0.83 -0.75 4.34 4.66 1dfbL1 ARG 18 HB2 -0.09 0.07 0.26 -0.04 1.90 2.10 1dfbL1 ARG 18 HB3 -0.07 0.07 0.31 -0.04 1.80 2.07 1dfbL1 ARG 18 HG2 -0.04 -0.07 0.14 -0.04 1.67 1.65 1dfbL1 ARG 18 HG3 -0.06 -0.03 -0.02 -0.04 1.67 1.52 1dfbL1 ARG 18 HD2 -0.05 0.01 0.06 -0.04 3.22 3.20 1dfbL1 ARG 18 HD3 -0.04 -0.06 0.01 -0.04 3.22 3.09 1dfbL1 VAL 19 H -0.13 0.22 0.15 -0.55 8.24 7.94 1dfbL1 VAL 19 HA -0.05 0.21 0.97 -0.75 4.13 4.50 1dfbL1 VAL 19 HB -0.05 0.02 0.03 -0.04 2.12 2.08 1dfbL1 VAL 19 HG13 -0.02 0.00 -0.16 -0.04 0.97 0.76 1dfbL1 VAL 19 HG23 -0.13 0.00 -0.16 -0.04 0.95 0.62 1dfbL1 THR 20 H -0.06 0.25 0.18 -0.55 8.28 8.10 1dfbL1 THR 20 HA -0.14 0.34 0.86 -0.75 4.39 4.70 1dfbL1 THR 20 HB -0.04 -0.03 0.01 -0.04 4.32 4.22 1dfbL1 THR 20 HG23 -0.05 -0.00 -0.17 -0.04 1.22 0.95 1dfbL1 ILE 21 H -0.16 0.36 0.37 -0.55 8.25 8.26 1dfbL1 ILE 21 HA 0.02 0.21 0.96 -0.75 4.18 4.62 1dfbL1 ILE 21 HB -0.27 -0.05 0.08 -0.04 1.89 1.61 1dfbL1 ILE 21 HG12 -0.03 0.06 -0.14 -0.04 1.49 1.34 1dfbL1 ILE 21 HG13 -0.16 -0.12 -0.47 -0.04 1.21 0.41 1dfbL1 ILE 21 HG23 0.22 0.02 -0.12 -0.04 0.93 1.02 1dfbL1 ILE 21 HD13 -0.23 -0.00 -0.12 -0.04 0.88 0.48 1dfbL1 THR 22 H 0.13 0.78 0.44 -0.55 8.28 9.09 1dfbL1 THR 22 HA 0.23 0.23 1.01 -0.75 4.39 5.10 1dfbL1 THR 22 HB 0.10 0.00 0.17 -0.04 4.32 4.55 1dfbL1 THR 22 HG23 0.09 -0.02 -0.10 -0.04 1.22 1.14 1dfbL1 CYS 23 H 0.28 0.60 0.33 -0.55 8.50 9.16 1dfbL1 CYS 23 HA 0.14 0.31 0.95 -0.75 4.58 5.23 1dfbL1 CYS 23 HB2 0.11 0.01 -0.23 -0.04 2.97 2.82 1dfbL1 CYS 23 HB3 0.20 -0.05 0.04 -0.04 2.97 3.12 1dfbL1 ARG 24 H 0.10 0.59 0.34 -0.55 8.46 8.93 1dfbL1 ARG 24 HA 0.11 0.28 1.00 -0.75 4.34 4.97 1dfbL1 ARG 24 HB2 0.06 -0.01 0.11 -0.04 1.90 2.02 1dfbL1 ARG 24 HB3 0.05 0.01 -0.06 -0.04 1.80 1.76 1dfbL1 ARG 24 HG2 0.03 0.05 0.04 -0.04 1.67 1.75 1dfbL1 ARG 24 HG3 0.06 -0.05 -0.04 -0.04 1.67 1.60 1dfbL1 ARG 24 HD2 0.04 -0.00 -0.05 -0.04 3.22 3.16 1dfbL1 ARG 24 HD3 0.03 -0.02 -0.06 -0.04 3.22 3.13 1dfbL1 ALA 25 H 0.10 0.39 0.12 -0.55 8.40 8.47 1dfbL1 ALA 25 HA 0.05 0.24 0.98 -0.75 4.34 4.86 1dfbL1 ALA 25 HB3 0.11 -0.01 -0.04 -0.04 1.41 1.43 1dfbL1 SER 26 H 0.03 0.54 0.26 -0.55 8.46 8.74 1dfbL1 SER 26 HA 0.03 -0.01 0.04 -0.75 4.49 3.80 1dfbL1 SER 26 HB2 0.02 -0.00 0.14 -0.04 3.95 4.07 1dfbL1 SER 26 HB3 0.02 -0.01 0.14 -0.04 3.93 4.04 1dfbL1 GLN 27 H 0.04 0.37 -0.14 -0.55 8.47 8.19 1dfbL1 GLN 27 HA 0.02 0.07 0.71 -0.75 4.36 4.41 1dfbL1 GLN 27 HB2 0.02 0.01 0.10 -0.04 2.15 2.24 1dfbL1 GLN 27 HB3 0.02 -0.09 -0.15 -0.04 2.02 1.76 1dfbL1 GLN 27 HG2 0.02 -0.08 -0.05 -0.04 2.40 2.26 1dfbL1 GLN 27 HG3 0.04 0.24 -0.21 -0.04 2.39 2.42 1dfbL1 GLN 27 HE21 0.03 -0.04 0.04 -0.04 6.97 6.96 1dfbL1 GLN 27 HE22 0.02 -0.05 0.11 -0.04 7.69 7.73 1dfbL1 SER 28 H 0.02 0.07 0.13 -0.55 8.46 8.14 1dfbL1 SER 28 HA 0.04 0.23 0.53 -0.75 4.49 4.53 1dfbL1 SER 28 HB2 0.01 0.03 0.18 -0.04 3.95 4.14 1dfbL1 SER 28 HB3 0.04 0.01 0.16 -0.04 3.93 4.09 1dfbL1 ILE 29 H 0.11 0.74 0.45 -0.55 8.25 9.00 1dfbL1 ILE 29 HA 0.11 0.05 0.47 -0.75 4.18 4.06 1dfbL1 ILE 29 HB 0.22 0.20 0.08 -0.04 1.89 2.34 1dfbL1 ILE 29 HG12 -0.01 -0.07 0.01 -0.04 1.49 1.39 1dfbL1 ILE 29 HG13 0.07 -0.11 0.16 -0.04 1.21 1.28 1dfbL1 ILE 29 HG23 -0.07 0.00 -0.28 -0.04 0.93 0.54 1dfbL1 ILE 29 HD13 0.05 0.05 -0.19 -0.04 0.88 0.75 1dfbL1 SER 30 H 0.02 0.09 0.11 -0.55 8.46 8.13 1dfbL1 SER 30 HA -0.09 0.01 0.40 -0.75 4.49 4.05 1dfbL1 SER 30 HB2 -0.47 0.07 -0.01 -0.04 3.95 3.50 1dfbL1 SER 30 HB3 -0.40 0.02 0.22 -0.04 3.93 3.73 1dfbL1 ARG 31 H -1.25 0.13 0.29 -0.55 8.46 7.08 1dfbL1 ARG 31 HA -0.16 0.20 0.68 -0.75 4.34 4.30 1dfbL1 ARG 31 HB2 -1.56 0.01 0.04 -0.04 1.90 0.34 1dfbL1 ARG 31 HB3 -0.39 0.06 0.01 -0.04 1.80 1.44 1dfbL1 ARG 31 HG2 -0.66 -0.07 0.07 -0.04 1.67 0.97 1dfbL1 ARG 31 HG3 -0.41 0.05 0.04 -0.04 1.67 1.30 1dfbL1 ARG 31 HD2 -0.15 0.03 0.00 -0.04 3.22 3.07 1dfbL1 ARG 31 HD3 -0.17 0.10 -0.02 -0.04 3.22 3.08 1dfbL1 TRP 32 H -1.03 0.29 0.11 -0.55 7.97 6.80 1dfbL1 TRP 32 HA -0.01 0.02 0.17 -0.75 4.62 4.06 1dfbL1 TRP 32 HB2 -0.00 -0.01 0.24 -0.04 3.23 3.42 1dfbL1 TRP 32 HB3 0.07 -0.01 0.12 -0.04 3.23 3.36 1dfbL1 TRP 32 HD1 0.00 0.01 -0.04 -0.04 7.22 7.15 1dfbL1 TRP 32 HE1 0.02 0.02 -0.01 -0.04 10.20 10.18 1dfbL1 TRP 32 HE3 -0.01 0.02 -0.07 -0.04 7.59 7.49 1dfbL1 TRP 32 HZ2 0.02 0.03 0.02 -0.04 7.44 7.47 1dfbL1 TRP 32 HZ3 0.02 0.04 -0.01 -0.04 7.13 7.14 1dfbL1 TRP 32 HH2 0.02 0.04 0.02 -0.04 7.19 7.22 1dfbL1 LEU 33 H -0.11 0.68 0.65 -0.55 8.37 9.04 1dfbL1 LEU 33 HA -0.14 0.34 0.86 -0.75 4.35 4.65 1dfbL1 LEU 33 HB2 -1.01 -0.03 -0.24 -0.04 1.64 0.32 1dfbL1 LEU 33 HB3 -0.93 0.02 -0.11 -0.04 1.64 0.57 1dfbL1 LEU 33 HG -0.55 0.03 0.05 -0.04 1.64 1.13 1dfbL1 LEU 33 HD13 -0.68 -0.02 -0.22 -0.04 0.93 -0.03 1dfbL1 LEU 33 HD23 -0.38 -0.02 -0.29 -0.04 0.89 0.15 1dfbL1 ALA 34 H -0.19 0.37 0.30 -0.55 8.40 8.33 1dfbL1 ALA 34 HA 0.03 0.24 0.69 -0.75 4.34 4.55 1dfbL1 ALA 34 HB3 0.10 -0.02 -0.01 -0.04 1.41 1.44 1dfbL1 TRP 35 H -0.11 0.40 0.30 -0.55 7.97 8.02 1dfbL1 TRP 35 HA -0.00 0.31 1.10 -0.75 4.62 5.27 1dfbL1 TRP 35 HB2 -0.03 -0.19 0.05 -0.04 3.23 3.03 1dfbL1 TRP 35 HB3 0.07 0.05 -0.08 -0.04 3.23 3.23 1dfbL1 TRP 35 HD1 -0.01 -0.03 -0.35 -0.04 7.22 6.79 1dfbL1 TRP 35 HE1 0.04 0.01 -0.26 -0.04 10.20 9.96 1dfbL1 TRP 35 HE3 0.17 0.04 -0.24 -0.04 7.59 7.52 1dfbL1 TRP 35 HZ2 0.10 -0.01 -0.44 -0.04 7.44 7.04 1dfbL1 TRP 35 HZ3 0.10 0.02 -0.35 -0.04 7.13 6.86 1dfbL1 TRP 35 HH2 0.08 0.02 -0.46 -0.04 7.19 6.78 1dfbL1 TYR 36 H 0.47 0.45 0.35 -0.55 8.29 9.01 1dfbL1 TYR 36 HA 0.22 0.22 1.11 -0.75 4.56 5.35 1dfbL1 TYR 36 HB2 0.33 -0.04 -0.06 -0.04 3.06 3.25 1dfbL1 TYR 36 HB3 0.18 0.02 -0.13 -0.04 2.98 3.00 1dfbL1 TYR 36 HD2 0.25 0.00 -0.42 -0.04 7.15 6.95 1dfbL1 TYR 36 HE2 0.09 -0.02 -0.20 -0.04 6.85 6.68 1dfbL1 GLN 37 H 0.17 0.60 0.36 -0.55 8.47 9.06 1dfbL1 GLN 37 HA -0.29 0.27 1.03 -0.75 4.36 4.61 1dfbL1 GLN 37 HB2 0.01 -0.03 0.07 -0.04 2.15 2.16 1dfbL1 GLN 37 HB3 -0.02 -0.03 0.12 -0.04 2.02 2.05 1dfbL1 GLN 37 HG2 -0.28 0.03 -0.11 -0.04 2.40 2.00 1dfbL1 GLN 37 HG3 -0.68 0.01 -0.04 -0.04 2.39 1.64 1dfbL1 GLN 37 HE21 0.13 0.08 0.04 -0.04 6.97 7.18 1dfbL1 GLN 37 HE22 0.33 -0.02 -0.02 -0.04 7.69 7.94 1dfbL1 GLN 38 H -0.15 0.69 0.31 -0.55 8.47 8.78 1dfbL1 GLN 38 HA 0.03 0.21 0.65 -0.75 4.36 4.50 1dfbL1 GLN 38 HB2 0.18 -0.05 -0.24 -0.04 2.15 2.00 1dfbL1 GLN 38 HB3 0.18 -0.06 0.01 -0.04 2.02 2.11 1dfbL1 GLN 38 HG2 0.05 0.08 -0.26 -0.04 2.40 2.22 1dfbL1 GLN 38 HG3 0.03 0.10 -0.25 -0.04 2.39 2.23 1dfbL1 GLN 38 HE21 -0.05 -0.05 -0.05 -0.04 6.97 6.78 1dfbL1 GLN 38 HE22 -0.02 0.17 -0.02 -0.04 7.69 7.78 1dfbL1 LYS 39 H 0.01 0.22 0.04 -0.55 8.42 8.14 1dfbL1 LYS 39 HA 0.02 0.13 0.82 -0.75 4.32 4.54 1dfbL1 LYS 39 HB2 0.02 -0.02 0.01 -0.04 1.87 1.84 1dfbL1 LYS 39 HB3 0.03 0.06 0.10 -0.04 1.79 1.94 1dfbL1 LYS 39 HG2 0.01 0.06 -0.08 -0.04 1.46 1.41 1dfbL1 LYS 39 HG3 0.01 -0.06 -0.12 -0.04 1.46 1.24 1dfbL1 LYS 39 HD2 0.04 -0.05 -0.02 -0.04 1.69 1.62 1dfbL1 LYS 39 HD3 0.05 0.02 0.03 -0.04 1.68 1.73 1dfbL1 LYS 39 HE2 0.07 -0.07 -0.06 -0.04 2.99 2.90 1dfbL1 LYS 39 HE3 0.06 0.16 -0.18 -0.04 2.99 3.00 1dfbL1 PRO 40 HA 0.03 -0.01 0.32 -0.51 4.44 4.26 1dfbL1 PRO 40 HB2 0.03 0.02 0.09 -0.04 2.28 2.37 1dfbL1 PRO 40 HB3 0.03 0.01 0.10 -0.04 2.02 2.12 1dfbL1 PRO 40 HG2 0.04 0.02 0.07 -0.04 2.03 2.12 1dfbL1 PRO 40 HG3 0.04 0.04 0.03 -0.04 2.03 2.10 1dfbL1 PRO 40 HD2 0.03 0.12 0.18 -0.04 3.68 3.97 1dfbL1 PRO 40 HD3 0.04 0.13 0.22 -0.04 3.65 4.00 1dfbL1 GLY 41 H 0.01 0.09 0.21 -0.55 8.43 8.19 1dfbL1 GLY 41 HA2 0.00 -0.03 0.34 -0.51 4.01 3.81 1dfbL1 GLY 41 HA3 0.01 0.06 0.46 -0.51 4.01 4.02 1dfbL1 LYS 42 H 0.01 0.34 0.12 -0.55 8.42 8.34 1dfbL1 LYS 42 HA 0.01 0.08 0.71 -0.75 4.32 4.36 1dfbL1 LYS 42 HB2 0.01 -0.07 0.13 -0.04 1.87 1.90 1dfbL1 LYS 42 HB3 0.01 0.04 -0.26 -0.04 1.79 1.55 1dfbL1 LYS 42 HG2 0.02 -0.06 0.03 -0.04 1.46 1.40 1dfbL1 LYS 42 HG3 0.02 0.48 -0.14 -0.04 1.46 1.78 1dfbL1 LYS 42 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.66 1dfbL1 LYS 42 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 1dfbL1 LYS 42 HE2 0.00 -0.24 -0.19 -0.04 2.99 2.52 1dfbL1 LYS 42 HE3 0.03 0.25 0.01 -0.04 2.99 3.23 1dfbL1 VAL 43 H 0.01 0.08 0.14 -0.55 8.24 7.92 1dfbL1 VAL 43 HA -0.02 0.11 0.50 -0.75 4.13 3.97 1dfbL1 VAL 43 HB 0.01 0.02 0.06 -0.04 2.12 2.17 1dfbL1 VAL 43 HG13 -0.02 0.02 0.08 -0.04 0.97 1.02 1dfbL1 VAL 43 HG23 -0.00 -0.01 0.01 -0.04 0.95 0.91 1dfbL1 PRO 44 HA 0.08 0.27 0.81 -0.51 4.44 5.09 1dfbL1 PRO 44 HB2 -0.16 -0.04 0.02 -0.04 2.28 2.06 1dfbL1 PRO 44 HB3 -0.03 -0.00 -0.04 -0.04 2.02 1.91 1dfbL1 PRO 44 HG2 -0.24 0.01 0.02 -0.04 2.03 1.78 1dfbL1 PRO 44 HG3 -0.11 0.07 -0.03 -0.04 2.03 1.92 1dfbL1 PRO 44 HD2 -0.08 0.05 0.21 -0.04 3.68 3.82 1dfbL1 PRO 44 HD3 -0.07 0.17 0.15 -0.04 3.65 3.87 1dfbL1 LYS 45 H 0.17 0.58 0.28 -0.55 8.42 8.90 1dfbL1 LYS 45 HA 0.13 0.12 0.83 -0.75 4.32 4.64 1dfbL1 LYS 45 HB2 0.06 0.08 0.01 -0.04 1.87 1.98 1dfbL1 LYS 45 HB3 0.06 -0.08 0.18 -0.04 1.79 1.91 1dfbL1 LYS 45 HG2 0.04 0.05 -0.08 -0.04 1.46 1.44 1dfbL1 LYS 45 HG3 0.04 -0.01 -0.02 -0.04 1.46 1.43 1dfbL1 LYS 45 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.62 1dfbL1 LYS 45 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.63 1dfbL1 LYS 45 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.85 1dfbL1 LYS 45 HE3 -0.03 -0.02 -0.14 -0.04 2.99 2.75 1dfbL1 LEU 46 H 0.22 0.14 0.07 -0.55 8.37 8.25 1dfbL1 LEU 46 HA -0.11 0.12 0.55 -0.75 4.35 4.16 1dfbL1 LEU 46 HB2 0.29 -0.02 0.07 -0.04 1.64 1.94 1dfbL1 LEU 46 HB3 0.11 -0.02 0.15 -0.04 1.64 1.84 1dfbL1 LEU 46 HG 0.02 -0.01 -0.08 -0.04 1.64 1.53 1dfbL1 LEU 46 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.80 1dfbL1 LEU 46 HD23 0.22 -0.01 -0.43 -0.04 0.89 0.63 1dfbL1 LEU 47 H -0.00 0.55 0.43 -0.55 8.37 8.79 1dfbL1 LEU 47 HA -0.06 0.13 0.86 -0.75 4.35 4.53 1dfbL1 LEU 47 HB2 0.06 -0.03 0.08 -0.04 1.64 1.71 1dfbL1 LEU 47 HB3 -0.17 -0.00 -0.00 -0.04 1.64 1.43 1dfbL1 LEU 47 HG -0.03 0.07 -0.01 -0.04 1.64 1.63 1dfbL1 LEU 47 HD13 0.20 -0.01 -0.19 -0.04 0.93 0.89 1dfbL1 LEU 47 HD23 -0.70 -0.00 -0.01 -0.04 0.89 0.14 1dfbL1 ILE 48 H 0.13 0.12 0.17 -0.55 8.25 8.13 1dfbL1 ILE 48 HA 0.03 0.31 0.66 -0.75 4.18 4.43 1dfbL1 ILE 48 HB 0.29 -0.14 -0.09 -0.04 1.89 1.91 1dfbL1 ILE 48 HG12 0.01 0.24 -0.25 -0.04 1.49 1.45 1dfbL1 ILE 48 HG13 0.02 0.04 -0.46 -0.04 1.21 0.78 1dfbL1 ILE 48 HG23 0.14 0.02 -0.54 -0.04 0.93 0.51 1dfbL1 ILE 48 HD13 -0.06 -0.02 -0.29 -0.04 0.88 0.47 1dfbL1 TYR 49 H -0.26 0.88 0.08 -0.55 8.29 8.44 1dfbL1 TYR 49 HA 0.00 0.11 0.51 -0.75 4.56 4.43 1dfbL1 TYR 49 HB2 -0.07 -0.11 0.08 -0.04 3.06 2.92 1dfbL1 TYR 49 HB3 -0.04 0.04 -0.10 -0.04 2.98 2.84 1dfbL1 TYR 49 HD2 0.01 -0.05 -0.27 -0.04 7.15 6.80 1dfbL1 TYR 49 HE2 0.02 -0.02 -0.21 -0.04 6.85 6.60 1dfbL1 LYS 50 H 0.20 0.13 0.09 -0.55 8.42 8.29 1dfbL1 LYS 50 HA 0.10 0.01 0.30 -0.75 4.32 3.98 1dfbL1 LYS 50 HB2 -0.14 0.11 -0.07 -0.04 1.87 1.73 1dfbL1 LYS 50 HB3 0.01 -0.03 0.34 -0.04 1.79 2.07 1dfbL1 LYS 50 HG2 0.44 -0.02 0.03 -0.04 1.46 1.87 1dfbL1 LYS 50 HG3 0.41 0.01 -0.05 -0.04 1.46 1.79 1dfbL1 LYS 50 HD2 0.12 -0.02 0.07 -0.04 1.69 1.83 1dfbL1 LYS 50 HD3 0.23 0.01 0.02 -0.04 1.68 1.89 1dfbL1 LYS 50 HE2 0.22 0.02 -0.02 -0.04 2.99 3.18 1dfbL1 LYS 50 HE3 -0.09 0.01 0.01 -0.04 2.99 2.88 1dfbL1 ALA 51 H -0.00 0.40 -0.06 -0.55 8.40 8.19 1dfbL1 ALA 51 HA 0.09 0.03 0.11 -0.75 4.34 3.81 1dfbL1 ALA 51 HB3 0.13 -0.00 0.00 -0.04 1.41 1.50 1dfbL1 SER 52 H -0.05 0.53 -0.18 -0.55 8.46 8.22 1dfbL1 SER 52 HA 0.01 0.21 0.78 -0.75 4.49 4.73 1dfbL1 SER 52 HB2 -0.05 -0.05 0.21 -0.04 3.95 4.02 1dfbL1 SER 52 HB3 -0.03 -0.02 0.13 -0.04 3.93 3.98 1dfbL1 SER 53 H -0.20 0.10 0.15 -0.55 8.46 7.97 1dfbL1 SER 53 HA -0.15 -0.08 0.20 -0.75 4.49 3.70 1dfbL1 SER 53 HB2 -1.12 -0.05 0.04 -0.04 3.95 2.78 1dfbL1 SER 53 HB3 -0.29 0.02 0.05 -0.04 3.93 3.68 1dfbL1 LEU 54 H -0.07 0.02 0.18 -0.55 8.37 7.95 1dfbL1 LEU 54 HA -0.01 0.20 0.75 -0.75 4.35 4.54 1dfbL1 LEU 54 HB2 0.02 -0.01 -0.03 -0.04 1.64 1.57 1dfbL1 LEU 54 HB3 0.02 0.04 0.15 -0.04 1.64 1.82 1dfbL1 LEU 54 HG -0.00 -0.09 0.08 -0.04 1.64 1.59 1dfbL1 LEU 54 HD13 0.04 -0.00 -0.07 -0.04 0.93 0.85 1dfbL1 LEU 54 HD23 0.04 0.04 -0.12 -0.04 0.89 0.81 1dfbL1 GLU 55 H 0.08 0.40 0.14 -0.55 8.60 8.68 1dfbL1 GLU 55 HA 0.22 0.03 0.55 -0.75 4.29 4.33 1dfbL1 GLU 55 HB2 0.09 0.18 0.09 -0.04 2.09 2.42 1dfbL1 GLU 55 HB3 0.06 0.13 -0.00 -0.04 1.99 2.14 1dfbL1 GLU 55 HG2 0.17 -0.04 0.03 -0.04 2.34 2.47 1dfbL1 GLU 55 HG3 0.10 0.01 -0.03 -0.04 2.34 2.38 1dfbL1 SER 56 H 0.07 0.06 0.12 -0.55 8.46 8.16 1dfbL1 SER 56 HA 0.04 0.08 0.48 -0.75 4.49 4.34 1dfbL1 SER 56 HB2 0.03 -0.00 0.09 -0.04 3.95 4.03 1dfbL1 SER 56 HB3 0.04 -0.01 0.13 -0.04 3.93 4.05 1dfbL1 GLY 57 H 0.03 0.12 0.12 -0.55 8.43 8.15 1dfbL1 GLY 57 HA2 0.03 -0.05 0.28 -0.51 4.01 3.76 1dfbL1 GLY 57 HA3 0.02 0.04 0.04 -0.51 4.01 3.61 1dfbL1 VAL 58 H 0.03 0.29 -0.66 -0.55 8.24 7.34 1dfbL1 VAL 58 HA -0.01 0.10 0.76 -0.75 4.13 4.22 1dfbL1 VAL 58 HB 0.01 0.01 0.11 -0.04 2.12 2.21 1dfbL1 VAL 58 HG13 -0.15 0.01 0.01 -0.04 0.97 0.80 1dfbL1 VAL 58 HG23 -0.05 0.02 0.08 -0.04 0.95 0.96 1dfbL1 PRO 59 HA 0.08 -0.00 0.64 -0.51 4.44 4.65 1dfbL1 PRO 59 HB2 0.17 -0.12 0.00 -0.04 2.28 2.29 1dfbL1 PRO 59 HB3 0.10 0.04 0.12 -0.04 2.02 2.23 1dfbL1 PRO 59 HG2 0.53 0.00 0.14 -0.04 2.03 2.66 1dfbL1 PRO 59 HG3 0.20 0.05 0.10 -0.04 2.03 2.34 1dfbL1 PRO 59 HD2 0.03 0.11 0.34 -0.04 3.68 4.12 1dfbL1 PRO 59 HD3 0.07 0.19 0.14 -0.04 3.65 4.01 1dfbL1 SER 60 H 0.05 0.11 0.16 -0.55 8.46 8.24 1dfbL1 SER 60 HA 0.05 0.15 0.26 -0.75 4.49 4.20 1dfbL1 SER 60 HB2 0.00 0.01 0.05 -0.04 3.95 3.97 1dfbL1 SER 60 HB3 0.01 0.03 0.14 -0.04 3.93 4.07 1dfbL1 ARG 61 H 0.02 0.02 -0.63 -0.55 8.46 7.32 1dfbL1 ARG 61 HA -0.10 0.10 0.50 -0.75 4.34 4.07 1dfbL1 ARG 61 HB2 -0.19 -0.21 0.17 -0.04 1.90 1.63 1dfbL1 ARG 61 HB3 -0.12 -0.02 0.05 -0.04 1.80 1.67 1dfbL1 ARG 61 HG2 -0.74 0.11 -0.12 -0.04 1.67 0.88 1dfbL1 ARG 61 HG3 -0.55 -0.09 -0.06 -0.04 1.67 0.93 1dfbL1 ARG 61 HD2 -0.23 0.23 0.05 -0.04 3.22 3.23 1dfbL1 ARG 61 HD3 -0.13 -0.06 0.01 -0.04 3.22 3.01 1dfbL1 PHE 62 H 0.16 0.34 -0.09 -0.55 8.34 8.20 1dfbL1 PHE 62 HA -0.13 0.23 0.84 -0.75 4.62 4.81 1dfbL1 PHE 62 HB2 -0.05 0.03 0.01 -0.04 3.15 3.10 1dfbL1 PHE 62 HB3 -0.11 -0.00 0.03 -0.04 3.06 2.94 1dfbL1 PHE 62 HD2 -0.08 0.17 0.03 -0.04 7.28 7.35 1dfbL1 PHE 62 HE2 0.02 -0.01 -0.00 -0.04 7.38 7.34 1dfbL1 PHE 62 HZ 0.02 -0.00 -0.00 -0.04 7.32 7.30 1dfbL1 SER 63 H -0.07 0.39 0.37 -0.55 8.46 8.61 1dfbL1 SER 63 HA -0.01 0.14 0.41 -0.75 4.49 4.28 1dfbL1 SER 63 HB2 -0.05 -0.08 0.02 -0.04 3.95 3.80 1dfbL1 SER 63 HB3 -0.03 0.03 0.16 -0.04 3.93 4.05 1dfbL1 GLY 64 H -0.02 0.31 0.26 -0.55 8.43 8.43 1dfbL1 GLY 64 HA2 -0.03 0.21 0.86 -0.51 4.01 4.54 1dfbL1 GLY 64 HA3 0.04 0.16 0.41 -0.51 4.01 4.10 1dfbL1 SER 65 H 0.10 0.52 0.39 -0.55 8.46 8.92 1dfbL1 SER 65 HA 0.05 0.10 0.61 -0.75 4.49 4.50 1dfbL1 SER 65 HB2 0.00 -0.05 0.02 -0.04 3.95 3.88 1dfbL1 SER 65 HB3 0.00 0.10 -0.01 -0.04 3.93 3.98 1dfbL1 GLY 66 H 0.02 0.27 0.24 -0.55 8.43 8.41 1dfbL1 GLY 66 HA2 -0.11 0.05 0.51 -0.51 4.01 3.95 1dfbL1 GLY 66 HA3 -0.01 0.09 0.66 -0.51 4.01 4.23 1dfbL1 SER 67 H -0.50 0.52 0.20 -0.55 8.46 8.13 1dfbL1 SER 67 HA -0.16 0.21 0.96 -0.75 4.49 4.75 1dfbL1 SER 67 HB2 -0.13 0.00 0.15 -0.04 3.95 3.93 1dfbL1 SER 67 HB3 -0.10 0.08 -0.11 -0.04 3.93 3.75 1dfbL1 GLY 68 H -0.18 0.59 0.11 -0.55 8.43 8.40 1dfbL1 GLY 68 HA2 0.02 -0.10 0.49 -0.51 4.01 3.91 1dfbL1 GLY 68 HA3 -0.10 0.08 0.12 -0.51 4.01 3.60 1dfbL1 THR 69 H -0.31 0.38 0.18 -0.55 8.28 7.98 1dfbL1 THR 69 HA 0.01 0.17 0.65 -0.75 4.39 4.47 1dfbL1 THR 69 HB -0.07 -0.06 -0.10 -0.04 4.32 4.05 1dfbL1 THR 69 HG23 -0.06 0.00 -0.06 -0.04 1.22 1.06 1dfbL1 GLU 70 H -0.62 0.13 -0.02 -0.55 8.60 7.55 1dfbL1 GLU 70 HA -0.04 0.23 0.94 -0.75 4.29 4.67 1dfbL1 GLU 70 HB2 -0.06 0.05 0.01 -0.04 2.09 2.06 1dfbL1 GLU 70 HB3 -0.08 0.05 -0.17 -0.04 1.99 1.75 1dfbL1 GLU 70 HG2 -0.25 -0.17 0.22 -0.04 2.34 2.11 1dfbL1 GLU 70 HG3 -0.10 0.05 -0.01 -0.04 2.34 2.24 1dfbL1 PHE 71 H 0.18 0.51 0.32 -0.55 8.34 8.79 1dfbL1 PHE 71 HA 0.10 0.12 0.95 -0.75 4.62 5.04 1dfbL1 PHE 71 HB2 0.12 0.07 0.01 -0.04 3.15 3.31 1dfbL1 PHE 71 HB3 0.24 0.08 -0.11 -0.04 3.06 3.23 1dfbL1 PHE 71 HD2 0.02 0.12 -0.30 -0.04 7.28 7.08 1dfbL1 PHE 71 HE2 -0.06 0.10 -0.31 -0.04 7.38 7.07 1dfbL1 PHE 71 HZ -0.10 0.04 -0.40 -0.04 7.32 6.83 1dfbL1 THR 72 H 0.27 0.63 0.40 -0.55 8.28 9.04 1dfbL1 THR 72 HA 0.18 0.34 1.00 -0.75 4.39 5.16 1dfbL1 THR 72 HB 0.08 -0.12 -0.30 -0.04 4.32 3.94 1dfbL1 THR 72 HG23 0.01 0.06 -0.06 -0.04 1.22 1.19 1dfbL1 LEU 73 H -0.27 0.44 0.35 -0.55 8.37 8.35 1dfbL1 LEU 73 HA -0.43 0.33 1.12 -0.75 4.35 4.62 1dfbL1 LEU 73 HB2 -2.35 -0.02 -0.05 -0.04 1.64 -0.82 1dfbL1 LEU 73 HB3 -1.09 -0.08 0.11 -0.04 1.64 0.54 1dfbL1 LEU 73 HG -0.42 0.11 -0.13 -0.04 1.64 1.16 1dfbL1 LEU 73 HD13 -0.68 -0.00 -0.08 -0.04 0.93 0.13 1dfbL1 LEU 73 HD23 -0.55 -0.02 -0.17 -0.04 0.89 0.11 1dfbL1 THR 74 H -0.21 0.36 0.16 -0.55 8.28 8.04 1dfbL1 THR 74 HA -0.20 0.37 1.06 -0.75 4.39 4.86 1dfbL1 THR 74 HB -0.12 -0.05 -0.04 -0.04 4.32 4.07 1dfbL1 THR 74 HG23 -0.11 0.01 -0.24 -0.04 1.22 0.84 1dfbL1 ILE 75 H -0.22 0.51 0.31 -0.55 8.25 8.30 1dfbL1 ILE 75 HA -0.47 0.25 0.75 -0.75 4.18 3.95 1dfbL1 ILE 75 HB -0.27 -0.08 0.04 -0.04 1.89 1.53 1dfbL1 ILE 75 HG12 -0.44 0.03 -0.11 -0.04 1.49 0.93 1dfbL1 ILE 75 HG13 -0.32 -0.01 -0.17 -0.04 1.21 0.66 1dfbL1 ILE 75 HG23 -0.56 -0.04 -0.24 -0.04 0.93 0.05 1dfbL1 ILE 75 HD13 -0.30 -0.01 -0.07 -0.04 0.88 0.46 1dfbL1 SER 76 H -0.24 0.45 0.18 -0.55 8.46 8.30 1dfbL1 SER 76 HA -0.12 0.06 0.76 -0.75 4.49 4.44 1dfbL1 SER 76 HB2 -0.09 -0.03 0.03 -0.04 3.95 3.82 1dfbL1 SER 76 HB3 -0.11 0.05 0.06 -0.04 3.93 3.89 1dfbL1 SER 77 H -0.18 0.06 -0.01 -0.55 8.46 7.79 1dfbL1 SER 77 HA -0.09 0.46 0.81 -0.75 4.49 4.91 1dfbL1 SER 77 HB2 -0.07 0.06 -0.07 -0.04 3.95 3.83 1dfbL1 SER 77 HB3 -0.08 -0.00 -0.02 -0.04 3.93 3.79 1dfbL1 LEU 78 H -0.11 0.48 -0.26 -0.55 8.37 7.93 1dfbL1 LEU 78 HA -0.23 0.10 0.71 -0.75 4.35 4.17 1dfbL1 LEU 78 HB2 -0.10 0.21 0.09 -0.04 1.64 1.80 1dfbL1 LEU 78 HB3 -0.13 -0.15 -0.14 -0.04 1.64 1.18 1dfbL1 LEU 78 HG -0.35 -0.05 -0.28 -0.04 1.64 0.91 1dfbL1 LEU 78 HD13 -0.34 0.02 -0.10 -0.04 0.93 0.48 1dfbL1 LEU 78 HD23 -0.07 0.01 -0.12 -0.04 0.89 0.66 1dfbL1 GLN 79 H -0.17 0.21 0.13 -0.55 8.47 8.10 1dfbL1 GLN 79 HA -0.03 0.21 0.67 -0.75 4.36 4.45 1dfbL1 GLN 79 HB2 -0.05 0.01 0.04 -0.04 2.15 2.12 1dfbL1 GLN 79 HB3 -0.01 -0.00 -0.06 -0.04 2.02 1.90 1dfbL1 GLN 79 HG2 -0.01 -0.01 -0.02 -0.04 2.40 2.32 1dfbL1 GLN 79 HG3 -0.01 0.02 0.04 -0.04 2.39 2.40 1dfbL1 GLN 79 HE21 -0.05 -0.01 -0.08 -0.04 6.97 6.79 1dfbL1 GLN 79 HE22 -0.02 -0.02 -0.04 -0.04 7.69 7.57 1dfbL1 PRO 80 HA 0.47 0.06 0.18 -0.51 4.44 4.63 1dfbL1 PRO 80 HB2 0.17 0.08 0.17 -0.04 2.28 2.66 1dfbL1 PRO 80 HB3 0.18 0.02 0.12 -0.04 2.02 2.31 1dfbL1 PRO 80 HG2 0.07 0.06 -0.14 -0.04 2.03 1.98 1dfbL1 PRO 80 HG3 0.06 0.06 0.03 -0.04 2.03 2.14 1dfbL1 PRO 80 HD2 0.03 0.10 0.11 -0.04 3.68 3.87 1dfbL1 PRO 80 HD3 0.06 0.15 0.15 -0.04 3.65 3.96 1dfbL1 ASP 81 H -0.03 0.26 -0.82 -0.55 8.40 7.26 1dfbL1 ASP 81 HA 0.10 0.18 0.68 -0.75 4.63 4.84 1dfbL1 ASP 81 HB2 0.05 -0.01 -0.03 -0.04 2.71 2.68 1dfbL1 ASP 81 HB3 0.06 0.04 0.12 -0.04 2.70 2.87 1dfbL1 ASP 82 H -0.28 0.32 0.12 -0.55 8.40 8.01 1dfbL1 ASP 82 HA 0.14 0.23 0.71 -0.75 4.63 4.96 1dfbL1 ASP 82 HB2 -0.21 -0.02 0.08 -0.04 2.71 2.52 1dfbL1 ASP 82 HB3 0.20 0.01 0.14 -0.04 2.70 3.01 1dfbL1 PHE 83 H 0.05 0.12 -0.20 -0.55 8.34 7.75 1dfbL1 PHE 83 HA 0.14 0.07 0.53 -0.75 4.62 4.61 1dfbL1 PHE 83 HB2 0.05 0.00 0.12 -0.04 3.15 3.28 1dfbL1 PHE 83 HB3 0.07 0.13 0.02 -0.04 3.06 3.24 1dfbL1 PHE 83 HD2 0.06 0.11 -0.24 -0.04 7.28 7.17 1dfbL1 PHE 83 HE2 0.02 -0.02 -0.21 -0.04 7.38 7.13 1dfbL1 PHE 83 HZ 0.01 -0.13 -0.24 -0.04 7.32 6.92 1dfbL1 ALA 84 H 0.25 0.37 0.30 -0.55 8.40 8.77 1dfbL1 ALA 84 HA 0.05 0.03 0.33 -0.75 4.34 4.00 1dfbL1 ALA 84 HB3 -0.14 0.15 -0.05 -0.04 1.41 1.33 1dfbL1 THR 85 H -0.10 0.56 0.36 -0.55 8.28 8.55 1dfbL1 THR 85 HA 0.01 0.46 1.11 -0.75 4.39 5.22 1dfbL1 THR 85 HB -0.08 -0.01 0.08 -0.04 4.32 4.27 1dfbL1 THR 85 HG23 -0.43 0.01 -0.16 -0.04 1.22 0.59 1dfbL1 TYR 86 H 0.11 0.40 0.34 -0.55 8.29 8.59 1dfbL1 TYR 86 HA 0.21 0.50 1.05 -0.75 4.56 5.57 1dfbL1 TYR 86 HB2 0.14 -0.01 0.09 -0.04 3.06 3.25 1dfbL1 TYR 86 HB3 0.31 -0.01 -0.00 -0.04 2.98 3.23 1dfbL1 TYR 86 HD2 0.10 0.07 -0.10 -0.04 7.15 7.17 1dfbL1 TYR 86 HE2 0.07 0.02 -0.05 -0.04 6.85 6.85 1dfbL1 TYR 87 H 0.57 0.33 0.30 -0.55 8.29 8.93 1dfbL1 TYR 87 HA 0.24 0.14 0.81 -0.75 4.56 4.99 1dfbL1 TYR 87 HB2 0.41 -0.09 -0.06 -0.04 3.06 3.28 1dfbL1 TYR 87 HB3 0.31 0.11 -0.05 -0.04 2.98 3.32 1dfbL1 TYR 87 HD2 0.12 0.12 -0.25 -0.04 7.15 7.10 1dfbL1 TYR 87 HE2 0.00 0.09 -0.12 -0.04 6.85 6.78 1dfbL1 CYS 88 H 0.04 0.11 0.11 -0.55 8.50 8.21 1dfbL1 CYS 88 HA -0.54 0.35 1.09 -0.75 4.58 4.73 1dfbL1 CYS 88 HB2 -0.82 0.02 0.01 -0.04 2.97 2.13 1dfbL1 CYS 88 HB3 -2.34 0.06 -0.03 -0.04 2.97 0.62 1dfbL1 GLN 89 H -0.22 0.30 0.12 -0.55 8.47 8.13 1dfbL1 GLN 89 HA -0.30 0.18 0.75 -0.75 4.36 4.24 1dfbL1 GLN 89 HB2 -0.71 -0.00 -0.20 -0.04 2.15 1.19 1dfbL1 GLN 89 HB3 -0.21 -0.08 -0.09 -0.04 2.02 1.59 1dfbL1 GLN 89 HG2 -0.74 0.14 -0.28 -0.04 2.40 1.48 1dfbL1 GLN 89 HG3 -1.30 0.04 -0.37 -0.04 2.39 0.72 1dfbL1 GLN 89 HE21 -0.12 -0.04 -0.06 -0.04 6.97 6.70 1dfbL1 GLN 89 HE22 -0.36 -0.06 0.00 -0.04 7.69 7.24 1dfbL1 GLN 90 H -0.32 0.52 0.11 -0.55 8.47 8.23 1dfbL1 GLN 90 HA -0.16 0.30 1.08 -0.75 4.36 4.82 1dfbL1 GLN 90 HB2 -0.09 -0.09 0.14 -0.04 2.15 2.06 1dfbL1 GLN 90 HB3 -0.15 0.04 0.02 -0.04 2.02 1.89 1dfbL1 GLN 90 HG2 -0.10 0.08 -0.06 -0.04 2.40 2.28 1dfbL1 GLN 90 HG3 -0.20 0.23 0.14 -0.04 2.39 2.52 1dfbL1 GLN 90 HE21 -0.09 0.00 0.00 -0.04 6.97 6.84 1dfbL1 GLN 90 HE22 -0.08 0.26 -0.02 -0.04 7.69 7.81 1dfbL1 TYR 91 H 0.14 0.61 0.28 -0.55 8.29 8.77 1dfbL1 TYR 91 HA -0.47 0.16 0.99 -0.75 4.56 4.49 1dfbL1 TYR 91 HB2 0.05 -0.02 0.04 -0.04 3.06 3.08 1dfbL1 TYR 91 HB3 -0.21 0.02 0.15 -0.04 2.98 2.90 1dfbL1 TYR 91 HD2 0.03 0.05 -0.24 -0.04 7.15 6.94 1dfbL1 TYR 91 HE2 0.03 0.02 -0.17 -0.04 6.85 6.69 1dfbL1 ASN 92 H -0.11 0.07 0.00 -0.55 8.53 7.95 1dfbL1 ASN 92 HA -0.13 0.19 0.86 -0.75 4.76 4.93 1dfbL1 ASN 92 HB2 -0.02 -0.03 0.14 -0.04 2.88 2.92 1dfbL1 ASN 92 HB3 -0.01 0.05 0.09 -0.04 2.79 2.87 1dfbL1 ASN 92 HD21 0.34 -0.05 -0.04 -0.04 7.03 7.24 1dfbL1 ASN 92 HD22 0.08 0.03 0.03 -0.04 7.74 7.84 1dfbL1 SER 93 H -0.28 -0.05 -0.06 -0.55 8.46 7.53 1dfbL1 SER 93 HA -0.10 0.28 0.82 -0.75 4.49 4.73 1dfbL1 SER 93 HB2 -0.04 0.03 0.06 -0.04 3.95 3.95 1dfbL1 SER 93 HB3 -0.01 0.08 0.04 -0.04 3.93 4.01 1dfbL1 TYR 94 H -0.66 0.06 -0.01 -0.55 8.29 7.12 1dfbL1 TYR 94 HA -0.50 0.22 0.31 -0.75 4.56 3.84 1dfbL1 TYR 94 HB2 -0.12 0.17 -0.15 -0.04 3.06 2.92 1dfbL1 TYR 94 HB3 -0.22 -0.02 0.10 -0.04 2.98 2.80 1dfbL1 TYR 94 HD2 -0.15 0.04 -0.25 -0.04 7.15 6.76 1dfbL1 TYR 94 HE2 0.06 0.01 -0.08 -0.04 6.85 6.79 1dfbL1 SER 95 H -0.12 -0.03 -0.31 -0.55 8.46 7.45 1dfbL1 SER 95 HA 0.03 0.13 0.85 -0.75 4.49 4.74 1dfbL1 SER 95 HB2 0.02 0.10 0.02 -0.04 3.95 4.04 1dfbL1 SER 95 HB3 0.01 0.03 0.08 -0.04 3.93 4.01 1dfbL1 PHE 96 H 0.25 0.17 0.20 -0.55 8.34 8.40 1dfbL1 PHE 96 HA -0.04 0.04 0.77 -0.75 4.62 4.63 1dfbL1 PHE 96 HB2 -0.04 -0.02 0.04 -0.04 3.15 3.09 1dfbL1 PHE 96 HB3 0.03 0.12 -0.01 -0.04 3.06 3.16 1dfbL1 PHE 96 HD2 -0.02 0.00 -0.06 -0.04 7.28 7.16 1dfbL1 PHE 96 HE2 -0.30 -0.02 -0.08 -0.04 7.38 6.94 1dfbL1 PHE 96 HZ -0.26 -0.02 -0.07 -0.04 7.32 6.92 1dfbL1 GLY 97 H 0.13 0.64 0.29 -0.55 8.43 8.94 1dfbL1 GLY 97 HA2 0.08 0.22 0.45 -0.51 4.01 4.26 1dfbL1 GLY 97 HA3 0.08 -0.08 0.22 -0.51 4.01 3.71 1dfbL1 PRO 98 HA 0.16 0.08 0.28 -0.51 4.44 4.44 1dfbL1 PRO 98 HB2 0.08 0.13 0.14 -0.04 2.28 2.59 1dfbL1 PRO 98 HB3 0.08 -0.00 0.17 -0.04 2.02 2.23 1dfbL1 PRO 98 HG2 0.07 -0.09 0.28 -0.04 2.03 2.25 1dfbL1 PRO 98 HG3 0.07 0.11 0.25 -0.04 2.03 2.42 1dfbL1 PRO 98 HD2 0.10 0.06 0.17 -0.04 3.68 3.97 1dfbL1 PRO 98 HD3 0.08 0.26 0.19 -0.04 3.65 4.14 1dfbL1 GLY 99 H 0.12 -0.01 -0.11 -0.55 8.43 7.88 1dfbL1 GLY 99 HA2 -0.32 0.17 0.41 -0.51 4.01 3.76 1dfbL1 GLY 99 HA3 -0.30 0.14 0.86 -0.51 4.01 4.20 1dfbL1 THR 100 H -0.09 0.18 0.20 -0.55 8.28 8.02 1dfbL1 THR 100 HA 0.06 0.35 0.56 -0.75 4.39 4.60 1dfbL1 THR 100 HB 0.18 -0.14 0.08 -0.04 4.32 4.40 1dfbL1 THR 100 HG23 0.09 -0.03 -0.34 -0.04 1.22 0.89 1dfbL1 LYS 101 H 0.05 0.50 0.25 -0.55 8.42 8.68 1dfbL1 LYS 101 HA 0.09 0.18 0.94 -0.75 4.32 4.77 1dfbL1 LYS 101 HB2 0.04 -0.02 0.07 -0.04 1.87 1.92 1dfbL1 LYS 101 HB3 0.06 -0.05 0.17 -0.04 1.79 1.93 1dfbL1 LYS 101 HG2 0.11 0.17 -0.10 -0.04 1.46 1.59 1dfbL1 LYS 101 HG3 0.07 -0.04 -0.05 -0.04 1.46 1.40 1dfbL1 LYS 101 HD2 0.07 -0.03 -0.06 -0.04 1.69 1.62 1dfbL1 LYS 101 HD3 0.10 -0.06 -0.26 -0.04 1.68 1.42 1dfbL1 LYS 101 HE2 0.15 -0.05 -0.08 -0.04 2.99 2.97 1dfbL1 LYS 101 HE3 0.10 0.06 -0.08 -0.04 2.99 3.04 1dfbL1 VAL 102 H 0.20 0.62 0.32 -0.55 8.24 8.83 1dfbL1 VAL 102 HA 0.17 0.14 0.80 -0.75 4.13 4.49 1dfbL1 VAL 102 HB 0.31 -0.04 0.30 -0.04 2.12 2.64 1dfbL1 VAL 102 HG13 0.31 -0.02 -0.15 -0.04 0.97 1.07 1dfbL1 VAL 102 HG23 0.14 0.00 -0.10 -0.04 0.95 0.96 1dfbL1 ASP 103 H 0.17 0.76 0.44 -0.55 8.40 9.22 1dfbL1 ASP 103 HA 0.09 0.16 0.84 -0.75 4.63 4.96 1dfbL1 ASP 103 HB2 0.19 -0.01 0.11 -0.04 2.71 2.96 1dfbL1 ASP 103 HB3 0.17 -0.02 -0.14 -0.04 2.70 2.66 1dfbL1 ILE 104 H -0.15 0.17 0.16 -0.55 8.25 7.88 1dfbL1 ILE 104 HA -0.39 0.20 0.60 -0.75 4.18 3.83 1dfbL1 ILE 104 HB -0.31 0.02 0.18 -0.04 1.89 1.74 1dfbL1 ILE 104 HG12 -1.60 -0.02 -0.00 -0.04 1.49 -0.17 1dfbL1 ILE 104 HG13 -0.97 -0.13 0.01 -0.04 1.21 0.08 1dfbL1 ILE 104 HG23 -0.29 0.05 0.00 -0.04 0.93 0.66 1dfbL1 ILE 104 HD13 -0.31 0.02 0.01 -0.04 0.88 0.55 1dfbL1 LYS 105 H -0.01 0.53 0.25 -0.55 8.42 8.63 1dfbL1 LYS 105 HA 0.12 -0.01 0.35 -0.75 4.32 4.04 1dfbL1 LYS 105 HB2 0.06 -0.08 -0.22 -0.04 1.87 1.59 1dfbL1 LYS 105 HB3 0.00 -0.01 -0.23 -0.04 1.79 1.51 1dfbL1 LYS 105 HG2 0.11 -0.01 0.05 -0.04 1.46 1.58 1dfbL1 LYS 105 HG3 0.10 -0.00 -0.08 -0.04 1.46 1.43 1dfbL1 LYS 105 HD2 0.02 0.01 -0.19 -0.04 1.69 1.49 1dfbL1 LYS 105 HD3 0.05 0.01 -0.07 -0.04 1.68 1.63 1dfbL1 LYS 105 HE2 0.04 0.03 -0.06 -0.04 2.99 2.96 1dfbL1 LYS 105 HE3 0.04 -0.07 -0.14 -0.04 2.99 2.77 1dfbL1 ARG 106 H -0.15 0.28 0.18 -0.55 8.46 8.21 1dfbL1 ARG 106 HA -0.20 0.03 0.54 -0.75 4.34 3.95 1dfbL1 ARG 106 HB2 -0.51 0.21 -0.48 -0.04 1.90 1.07 1dfbL1 ARG 106 HB3 -1.32 -0.02 -0.15 -0.04 1.80 0.27 1dfbL1 ARG 106 HG2 -0.20 -0.34 0.16 -0.04 1.67 1.25 1dfbL1 ARG 106 HG3 -0.24 0.07 0.05 -0.04 1.67 1.51 1dfbL1 ARG 106 HD2 -0.33 0.08 -0.23 -0.04 3.22 2.71 1dfbL1 ARG 106 HD3 -0.22 0.13 -0.15 -0.04 3.22 2.93 1dfbL1 THR 107 H -0.09 0.12 0.09 -0.55 8.28 7.85 1dfbL1 THR 107 HA 0.04 0.04 0.52 -0.75 4.39 4.23 1dfbL1 THR 107 HB 0.03 0.06 0.09 -0.04 4.32 4.46 1dfbL1 THR 107 HG23 -0.01 -0.01 0.01 -0.04 1.22 1.17 1dfbL1 VAL 108 H 0.11 0.04 0.12 -0.55 8.24 7.97 1dfbL1 VAL 108 HA 0.28 0.17 0.62 -0.75 4.13 4.44 1dfbL1 VAL 108 HB 0.14 0.04 -0.01 -0.04 2.12 2.26 1dfbL1 VAL 108 HG13 0.09 -0.01 0.01 -0.04 0.97 1.02 1dfbL1 VAL 108 HG23 0.06 -0.02 0.04 -0.04 0.95 0.99 1dfbL1 ALA 109 H 0.29 0.58 0.37 -0.55 8.40 9.09 1dfbL1 ALA 109 HA 0.11 0.11 0.75 -0.75 4.34 4.55 1dfbL1 ALA 109 HB3 0.13 -0.01 0.01 -0.04 1.41 1.50 1dfbL1 ALA 110 H 0.10 0.17 0.13 -0.55 8.40 8.25 1dfbL1 ALA 110 HA 0.19 0.06 0.76 -0.75 4.34 4.60 1dfbL1 ALA 110 HB3 0.08 0.06 -0.00 -0.04 1.41 1.50 1dfbL1 PRO 111 HA 0.02 0.34 0.07 -0.51 4.44 4.37 1dfbL1 PRO 111 HB2 -0.22 -0.12 -0.29 -0.04 2.28 1.61 1dfbL1 PRO 111 HB3 -0.45 0.01 -0.30 -0.04 2.02 1.24 1dfbL1 PRO 111 HG2 -0.26 -0.01 -0.20 -0.04 2.03 1.52 1dfbL1 PRO 111 HG3 -0.58 0.04 -0.16 -0.04 2.03 1.28 1dfbL1 PRO 111 HD2 -0.14 0.05 -0.00 -0.04 3.68 3.55 1dfbL1 PRO 111 HD3 -0.77 0.14 0.07 -0.04 3.65 3.05 1dfbL1 SER 112 H -0.06 0.55 0.27 -0.55 8.46 8.67 1dfbL1 SER 112 HA -0.23 0.14 0.89 -0.75 4.49 4.54 1dfbL1 SER 112 HB2 -0.47 -0.07 0.12 -0.04 3.95 3.49 1dfbL1 SER 112 HB3 -0.24 0.01 0.10 -0.04 3.93 3.77 1dfbL1 VAL 113 H -0.30 0.16 0.13 -0.55 8.24 7.68 1dfbL1 VAL 113 HA -0.23 0.35 0.76 -0.75 4.13 4.26 1dfbL1 VAL 113 HB -0.19 -0.02 0.04 -0.04 2.12 1.92 1dfbL1 VAL 113 HG13 -0.15 -0.00 -0.15 -0.04 0.97 0.62 1dfbL1 VAL 113 HG23 -0.18 0.01 -0.09 -0.04 0.95 0.65 1dfbL1 PHE 114 H -0.03 0.54 0.41 -0.55 8.34 8.71 1dfbL1 PHE 114 HA -0.16 0.13 0.81 -0.75 4.62 4.65 1dfbL1 PHE 114 HB2 -0.04 -0.07 0.08 -0.04 3.15 3.09 1dfbL1 PHE 114 HB3 -0.36 0.02 0.02 -0.04 3.06 2.70 1dfbL1 PHE 114 HD2 -0.00 -0.01 -0.01 -0.04 7.28 7.21 1dfbL1 PHE 114 HE2 0.02 -0.04 -0.03 -0.04 7.38 7.29 1dfbL1 PHE 114 HZ 0.02 -0.02 -0.04 -0.04 7.32 7.24 1dfbL1 ILE 115 H -0.22 0.28 0.22 -0.55 8.25 7.98 1dfbL1 ILE 115 HA 0.02 0.25 1.05 -0.75 4.18 4.75 1dfbL1 ILE 115 HB 0.02 -0.07 -0.18 -0.04 1.89 1.62 1dfbL1 ILE 115 HG12 0.31 -0.00 -0.18 -0.04 1.49 1.58 1dfbL1 ILE 115 HG13 0.26 0.09 -0.01 -0.04 1.21 1.51 1dfbL1 ILE 115 HG23 0.08 -0.00 -0.20 -0.04 0.93 0.77 1dfbL1 ILE 115 HD13 0.34 -0.02 -0.21 -0.04 0.88 0.96 1dfbL1 PHE 116 H 0.21 0.58 0.26 -0.55 8.34 8.83 1dfbL1 PHE 116 HA -0.08 0.14 0.85 -0.75 4.62 4.77 1dfbL1 PHE 116 HB2 0.03 -0.11 0.18 -0.04 3.15 3.21 1dfbL1 PHE 116 HB3 -0.04 0.06 0.07 -0.04 3.06 3.11 1dfbL1 PHE 116 HD2 0.03 0.03 -0.13 -0.04 7.28 7.17 1dfbL1 PHE 116 HE2 0.02 -0.01 -0.12 -0.04 7.38 7.22 1dfbL1 PHE 116 HZ -0.09 -0.01 -0.10 -0.04 7.32 7.08 1dfbL1 PRO 117 HA -0.37 0.08 0.63 -0.51 4.44 4.27 1dfbL1 PRO 117 HB2 -0.24 0.04 -0.01 -0.04 2.28 2.03 1dfbL1 PRO 117 HB3 -0.51 0.03 0.09 -0.04 2.02 1.59 1dfbL1 PRO 117 HG2 -0.48 0.02 0.04 -0.04 2.03 1.57 1dfbL1 PRO 117 HG3 -1.84 0.04 -0.03 -0.04 2.03 0.15 1dfbL1 PRO 117 HD2 -0.16 0.08 0.18 -0.04 3.68 3.75 1dfbL1 PRO 117 HD3 -0.29 0.20 0.06 -0.04 3.65 3.57 1dfbL1 PRO 118 HA -0.13 0.07 0.72 -0.51 4.44 4.58 1dfbL1 PRO 118 HB2 -0.30 -0.01 -0.03 -0.04 2.28 1.89 1dfbL1 PRO 118 HB3 -0.30 -0.00 0.11 -0.04 2.02 1.78 1dfbL1 PRO 118 HG2 -1.20 0.02 -0.07 -0.04 2.03 0.74 1dfbL1 PRO 118 HG3 -0.36 0.05 -0.16 -0.04 2.03 1.53 1dfbL1 PRO 118 HD2 -0.00 0.06 0.13 -0.04 3.68 3.83 1dfbL1 PRO 118 HD3 -0.03 0.13 0.05 -0.04 3.65 3.76 1dfbL1 SER 119 H -0.08 0.11 0.20 -0.55 8.46 8.15 1dfbL1 SER 119 HA -0.04 0.17 0.73 -0.75 4.49 4.60 1dfbL1 SER 119 HB2 -0.03 0.11 0.14 -0.04 3.95 4.13 1dfbL1 SER 119 HB3 -0.05 0.10 0.18 -0.04 3.93 4.12 1dfbL1 ASP 120 H -0.01 0.21 0.17 -0.55 8.40 8.22 1dfbL1 ASP 120 HA -0.01 0.12 0.42 -0.75 4.63 4.41 1dfbL1 ASP 120 HB2 0.00 -0.01 0.19 -0.04 2.71 2.84 1dfbL1 ASP 120 HB3 0.01 0.05 0.09 -0.04 2.70 2.80 1dfbL1 GLU 121 H -0.02 0.05 -0.15 -0.55 8.60 7.94 1dfbL1 GLU 121 HA -0.01 0.10 0.31 -0.75 4.29 3.93 1dfbL1 GLU 121 HB2 -0.03 -0.06 0.02 -0.04 2.09 1.98 1dfbL1 GLU 121 HB3 -0.02 0.07 -0.03 -0.04 1.99 1.97 1dfbL1 GLU 121 HG2 -0.02 0.06 0.02 -0.04 2.34 2.36 1dfbL1 GLU 121 HG3 -0.01 0.02 0.04 -0.04 2.34 2.35 1dfbL1 GLN 122 H -0.04 0.04 -0.24 -0.55 8.47 7.68 1dfbL1 GLN 122 HA -0.04 0.09 0.53 -0.75 4.36 4.19 1dfbL1 GLN 122 HB2 -0.06 -0.07 0.12 -0.04 2.15 2.11 1dfbL1 GLN 122 HB3 -0.08 0.09 0.13 -0.04 2.02 2.12 1dfbL1 GLN 122 HG2 -0.07 0.13 -0.21 -0.04 2.40 2.21 1dfbL1 GLN 122 HG3 -0.05 -0.00 0.00 -0.04 2.39 2.30 1dfbL1 GLN 122 HE21 -0.08 -0.00 -0.23 -0.04 6.97 6.61 1dfbL1 GLN 122 HE22 -0.06 0.03 -0.29 -0.04 7.69 7.32 1dfbL1 LEU 123 H -0.05 0.35 -0.24 -0.55 8.37 7.89 1dfbL1 LEU 123 HA -0.06 0.23 0.30 -0.75 4.35 4.07 1dfbL1 LEU 123 HB2 -0.01 0.11 0.16 -0.04 1.64 1.85 1dfbL1 LEU 123 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.55 1dfbL1 LEU 123 HG -0.13 0.02 -0.05 -0.04 1.64 1.44 1dfbL1 LEU 123 HD13 0.04 -0.03 -0.13 -0.04 0.93 0.77 1dfbL1 LEU 123 HD23 -0.14 0.01 -0.10 -0.04 0.89 0.62 1dfbL1 LYS 124 H -0.01 0.38 -0.19 -0.55 8.42 8.04 1dfbL1 LYS 124 HA 0.00 0.01 0.41 -0.75 4.32 3.99 1dfbL1 LYS 124 HB2 -0.01 0.15 0.14 -0.04 1.87 2.11 1dfbL1 LYS 124 HB3 -0.00 -0.03 0.08 -0.04 1.79 1.79 1dfbL1 LYS 124 HG2 0.00 -0.04 0.05 -0.04 1.46 1.43 1dfbL1 LYS 124 HG3 -0.00 0.14 0.08 -0.04 1.46 1.64 1dfbL1 LYS 124 HD2 -0.01 0.04 0.09 -0.04 1.69 1.77 1dfbL1 LYS 124 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.65 1dfbL1 LYS 124 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.89 1dfbL1 LYS 124 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.94 1dfbL1 SER 125 H -0.02 0.33 -0.37 -0.55 8.46 7.86 1dfbL1 SER 125 HA -0.01 -0.01 0.25 -0.75 4.49 3.97 1dfbL1 SER 125 HB2 -0.03 0.19 0.11 -0.04 3.95 4.18 1dfbL1 SER 125 HB3 -0.02 -0.08 0.13 -0.04 3.93 3.92 1dfbL1 GLY 126 H -0.01 0.60 -0.67 -0.55 8.43 7.80 1dfbL1 GLY 126 HA2 0.01 0.00 0.30 -0.51 4.01 3.81 1dfbL1 GLY 126 HA3 -0.00 0.05 0.39 -0.51 4.01 3.95 1dfbL1 THR 127 H -0.04 0.46 0.03 -0.55 8.28 8.18 1dfbL1 THR 127 HA -0.03 -0.03 0.70 -0.75 4.39 4.28 1dfbL1 THR 127 HB -0.03 0.06 -0.39 -0.04 4.32 3.92 1dfbL1 THR 127 HG23 -0.04 -0.01 -0.16 -0.04 1.22 0.96 1dfbL1 ALA 128 H -0.08 0.70 0.22 -0.55 8.40 8.69 1dfbL1 ALA 128 HA -0.23 0.04 0.70 -0.75 4.34 4.10 1dfbL1 ALA 128 HB3 -0.49 0.01 -0.14 -0.04 1.41 0.74 1dfbL1 SER 129 H -0.15 0.14 0.12 -0.55 8.46 8.02 1dfbL1 SER 129 HA -0.12 0.45 1.15 -0.75 4.49 5.22 1dfbL1 SER 129 HB2 -0.07 -0.06 0.09 -0.04 3.95 3.87 1dfbL1 SER 129 HB3 -0.05 0.04 -0.03 -0.04 3.93 3.85 1dfbL1 VAL 130 H -0.15 0.54 0.22 -0.55 8.24 8.30 1dfbL1 VAL 130 HA 0.07 0.32 0.86 -0.75 4.13 4.62 1dfbL1 VAL 130 HB -0.23 -0.06 0.08 -0.04 2.12 1.87 1dfbL1 VAL 130 HG13 0.48 0.02 -0.06 -0.04 0.97 1.37 1dfbL1 VAL 130 HG23 -0.12 -0.01 -0.16 -0.04 0.95 0.62 1dfbL1 VAL 131 H 0.23 0.47 0.21 -0.55 8.24 8.60 1dfbL1 VAL 131 HA 0.29 0.25 0.98 -0.75 4.13 4.90 1dfbL1 VAL 131 HB 0.23 0.01 0.11 -0.04 2.12 2.42 1dfbL1 VAL 131 HG13 0.17 -0.02 -0.19 -0.04 0.97 0.89 1dfbL1 VAL 131 HG23 0.04 -0.01 -0.11 -0.04 0.95 0.83 1dfbL1 CYS 132 H 0.41 0.51 0.32 -0.55 8.50 9.20 1dfbL1 CYS 132 HA 0.19 0.22 0.94 -0.75 4.58 5.17 1dfbL1 CYS 132 HB2 -0.11 -0.01 -0.09 -0.04 2.97 2.73 1dfbL1 CYS 132 HB3 -0.06 -0.03 0.08 -0.04 2.97 2.92 1dfbL1 LEU 133 H 0.18 0.79 0.34 -0.55 8.37 9.13 1dfbL1 LEU 133 HA 0.18 0.31 1.02 -0.75 4.35 5.10 1dfbL1 LEU 133 HB2 0.49 -0.04 -0.06 -0.04 1.64 1.99 1dfbL1 LEU 133 HB3 0.46 -0.04 0.17 -0.04 1.64 2.18 1dfbL1 LEU 133 HG 0.23 -0.03 -0.07 -0.04 1.64 1.72 1dfbL1 LEU 133 HD13 0.41 -0.01 -0.08 -0.04 0.93 1.21 1dfbL1 LEU 133 HD23 0.22 0.03 -0.22 -0.04 0.89 0.89 1dfbL1 LEU 134 H 0.08 0.52 0.20 -0.55 8.37 8.62 1dfbL1 LEU 134 HA -0.10 0.14 0.62 -0.75 4.35 4.26 1dfbL1 LEU 134 HB2 -0.05 -0.08 0.11 -0.04 1.64 1.57 1dfbL1 LEU 134 HB3 -0.33 0.02 -0.13 -0.04 1.64 1.16 1dfbL1 LEU 134 HG -0.19 -0.01 -0.20 -0.04 1.64 1.20 1dfbL1 LEU 134 HD13 -0.06 -0.03 -0.24 -0.04 0.93 0.55 1dfbL1 LEU 134 HD23 -0.32 0.02 -0.20 -0.04 0.89 0.35 1dfbL1 ASN 135 H -0.01 0.67 0.17 -0.55 8.53 8.81 1dfbL1 ASN 135 HA 0.21 0.09 1.01 -0.75 4.76 5.32 1dfbL1 ASN 135 HB2 0.45 0.08 0.02 -0.04 2.88 3.39 1dfbL1 ASN 135 HB3 0.27 -0.01 0.11 -0.04 2.79 3.12 1dfbL1 ASN 135 HD21 0.13 -0.03 -0.03 -0.04 7.03 7.06 1dfbL1 ASN 135 HD22 0.36 0.03 -0.03 -0.04 7.74 8.06 1dfbL1 ASN 136 H 0.17 0.08 0.20 -0.55 8.53 8.43 1dfbL1 ASN 136 HA 0.07 0.08 0.40 -0.75 4.76 4.57 1dfbL1 ASN 136 HB2 0.11 0.08 -0.23 -0.04 2.88 2.79 1dfbL1 ASN 136 HB3 0.08 0.03 0.05 -0.04 2.79 2.91 1dfbL1 ASN 136 HD21 0.05 -0.03 -0.04 -0.04 7.03 6.96 1dfbL1 ASN 136 HD22 0.07 0.05 -0.06 -0.04 7.74 7.75 1dfbL1 PHE 137 H -0.18 0.33 0.29 -0.55 8.34 8.22 1dfbL1 PHE 137 HA 0.04 0.21 0.85 -0.75 4.62 4.96 1dfbL1 PHE 137 HB2 -0.38 0.19 0.01 -0.04 3.15 2.93 1dfbL1 PHE 137 HB3 -0.18 -0.04 -0.48 -0.04 3.06 2.31 1dfbL1 PHE 137 HD2 -0.13 0.06 -0.39 -0.04 7.28 6.78 1dfbL1 PHE 137 HE2 -0.04 -0.01 -0.29 -0.04 7.38 7.00 1dfbL1 PHE 137 HZ -0.03 0.01 -0.20 -0.04 7.32 7.06 1dfbL1 TYR 138 H 0.37 0.71 0.35 -0.55 8.29 9.17 1dfbL1 TYR 138 HA 0.15 -0.02 0.33 -0.75 4.56 4.26 1dfbL1 TYR 138 HB2 0.07 0.05 -0.13 -0.04 3.06 3.00 1dfbL1 TYR 138 HB3 0.10 0.14 0.05 -0.04 2.98 3.23 1dfbL1 TYR 138 HD2 0.11 0.08 -0.11 -0.04 7.15 7.19 1dfbL1 TYR 138 HE2 0.12 -0.04 0.03 -0.04 6.85 6.91 1dfbL1 PRO 139 HA -1.12 0.12 0.33 -0.51 4.44 3.26 1dfbL1 PRO 139 HB2 -0.16 -0.12 -0.04 -0.04 2.28 1.93 1dfbL1 PRO 139 HB3 -0.38 0.05 0.10 -0.04 2.02 1.75 1dfbL1 PRO 139 HG2 -0.08 0.03 0.09 -0.04 2.03 2.02 1dfbL1 PRO 139 HG3 -0.04 0.07 0.01 -0.04 2.03 2.03 1dfbL1 PRO 139 HD2 0.01 0.09 0.19 -0.04 3.68 3.93 1dfbL1 PRO 139 HD3 0.02 0.15 0.64 -0.04 3.65 4.41 1dfbL1 ARG 140 H -0.43 0.14 0.07 -0.55 8.46 7.68 1dfbL1 ARG 140 HA -0.41 0.10 0.11 -0.75 4.34 3.38 1dfbL1 ARG 140 HB2 -0.51 -0.02 0.07 -0.04 1.90 1.40 1dfbL1 ARG 140 HB3 -0.25 0.01 -0.15 -0.04 1.80 1.37 1dfbL1 ARG 140 HG2 -0.85 0.02 0.03 -0.04 1.67 0.83 1dfbL1 ARG 140 HG3 -1.43 0.01 -0.01 -0.04 1.67 0.20 1dfbL1 ARG 140 HD2 -0.25 0.03 -0.01 -0.04 3.22 2.95 1dfbL1 ARG 140 HD3 -0.22 -0.01 -0.04 -0.04 3.22 2.92 1dfbL1 GLU 141 H -0.04 0.02 -0.39 -0.55 8.60 7.64 1dfbL1 GLU 141 HA 0.02 0.10 0.65 -0.75 4.29 4.31 1dfbL1 GLU 141 HB2 -0.03 -0.03 0.12 -0.04 2.09 2.11 1dfbL1 GLU 141 HB3 -0.01 0.02 0.00 -0.04 1.99 1.95 1dfbL1 GLU 141 HG2 -0.04 0.01 -0.01 -0.04 2.34 2.26 1dfbL1 GLU 141 HG3 -0.03 0.05 -0.05 -0.04 2.34 2.27 1dfbL1 ALA 142 H 0.05 0.28 0.13 -0.55 8.40 8.31 1dfbL1 ALA 142 HA 0.05 0.06 0.61 -0.75 4.34 4.30 1dfbL1 ALA 142 HB3 -0.12 0.03 -0.03 -0.04 1.41 1.25 1dfbL1 LYS 143 H -0.04 0.12 0.13 -0.55 8.42 8.08 1dfbL1 LYS 143 HA -0.03 0.14 0.77 -0.75 4.32 4.45 1dfbL1 LYS 143 HB2 -0.02 0.02 0.08 -0.04 1.87 1.91 1dfbL1 LYS 143 HB3 -0.02 -0.06 0.05 -0.04 1.79 1.73 1dfbL1 LYS 143 HG2 -0.04 -0.05 -0.06 -0.04 1.46 1.28 1dfbL1 LYS 143 HG3 -0.04 0.06 -0.32 -0.04 1.46 1.12 1dfbL1 LYS 143 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.61 1dfbL1 LYS 143 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.55 1dfbL1 LYS 143 HE2 -0.02 0.02 -0.12 -0.04 2.99 2.83 1dfbL1 LYS 143 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.87 1dfbL1 VAL 144 H -0.04 0.24 0.18 -0.55 8.24 8.07 1dfbL1 VAL 144 HA -0.17 0.25 0.78 -0.75 4.13 4.24 1dfbL1 VAL 144 HB -0.07 -0.05 0.00 -0.04 2.12 1.96 1dfbL1 VAL 144 HG13 -0.49 -0.01 -0.28 -0.04 0.97 0.15 1dfbL1 VAL 144 HG23 -0.10 0.01 -0.21 -0.04 0.95 0.60 1dfbL1 GLN 145 H -0.20 0.50 0.30 -0.55 8.47 8.53 1dfbL1 GLN 145 HA 0.02 0.18 0.97 -0.75 4.36 4.78 1dfbL1 GLN 145 HB2 -0.05 0.00 0.02 -0.04 2.15 2.08 1dfbL1 GLN 145 HB3 0.02 0.05 -0.00 -0.04 2.02 2.04 1dfbL1 GLN 145 HG2 0.01 0.08 -0.04 -0.04 2.40 2.41 1dfbL1 GLN 145 HG3 -0.03 -0.06 -0.38 -0.04 2.39 1.88 1dfbL1 GLN 145 HE21 0.01 -0.01 -0.05 -0.04 6.97 6.87 1dfbL1 GLN 145 HE22 0.01 0.01 -0.05 -0.04 7.69 7.63 1dfbL1 TRP 146 H 0.27 0.23 0.18 -0.55 7.97 8.10 1dfbL1 TRP 146 HA 0.02 0.37 0.99 -0.75 4.62 5.25 1dfbL1 TRP 146 HB2 0.02 0.08 0.17 -0.04 3.23 3.46 1dfbL1 TRP 146 HB3 0.03 0.00 0.03 -0.04 3.23 3.26 1dfbL1 TRP 146 HD1 0.03 0.01 -0.14 -0.04 7.22 7.09 1dfbL1 TRP 146 HE1 0.05 -0.05 -0.24 -0.04 10.20 9.92 1dfbL1 TRP 146 HE3 0.10 0.10 -0.05 -0.04 7.59 7.70 1dfbL1 TRP 146 HZ2 0.08 0.22 -0.17 -0.04 7.44 7.54 1dfbL1 TRP 146 HZ3 0.19 -0.02 -0.32 -0.04 7.13 6.94 1dfbL1 TRP 146 HH2 0.14 -0.03 -0.51 -0.04 7.19 6.75 1dfbL1 LYS 147 H 0.23 0.45 0.28 -0.55 8.42 8.82 1dfbL1 LYS 147 HA 0.05 0.31 0.66 -0.75 4.32 4.58 1dfbL1 LYS 147 HB2 0.02 -0.06 -0.02 -0.04 1.87 1.78 1dfbL1 LYS 147 HB3 -0.01 -0.05 -0.19 -0.04 1.79 1.51 1dfbL1 LYS 147 HG2 0.01 0.02 -0.15 -0.04 1.46 1.30 1dfbL1 LYS 147 HG3 0.04 0.04 -0.46 -0.04 1.46 1.03 1dfbL1 LYS 147 HD2 -0.01 -0.03 -0.20 -0.04 1.69 1.41 1dfbL1 LYS 147 HD3 -0.01 0.03 -0.12 -0.04 1.68 1.55 1dfbL1 LYS 147 HE2 -0.02 0.01 -0.11 -0.04 2.99 2.83 1dfbL1 LYS 147 HE3 -0.01 0.01 -0.10 -0.04 2.99 2.86 1dfbL1 VAL 148 H -0.10 0.84 0.12 -0.55 8.24 8.56 1dfbL1 VAL 148 HA -0.38 0.23 0.82 -0.75 4.13 4.05 1dfbL1 VAL 148 HB -0.37 -0.00 0.18 -0.04 2.12 1.88 1dfbL1 VAL 148 HG13 -0.89 0.01 0.00 -0.04 0.97 0.06 1dfbL1 VAL 148 HG23 -0.10 -0.02 -0.17 -0.04 0.95 0.61 1dfbL1 ASP 149 H -0.22 0.39 0.02 -0.55 8.40 8.05 1dfbL1 ASP 149 HA -0.10 -0.05 0.43 -0.75 4.63 4.16 1dfbL1 ASP 149 HB2 -0.02 0.21 -0.17 -0.04 2.71 2.68 1dfbL1 ASP 149 HB3 -0.00 0.04 -0.05 -0.04 2.70 2.65 1dfbL1 ASN 150 H -0.04 0.12 0.04 -0.55 8.53 8.10 1dfbL1 ASN 150 HA -0.03 0.03 0.36 -0.75 4.76 4.38 1dfbL1 ASN 150 HB2 -0.02 -0.01 0.08 -0.04 2.88 2.89 1dfbL1 ASN 150 HB3 -0.02 0.07 0.40 -0.04 2.79 3.20 1dfbL1 ASN 150 HD21 -0.01 0.01 -0.03 -0.04 7.03 6.96 1dfbL1 ASN 150 HD22 -0.01 -0.01 0.00 -0.04 7.74 7.68 1dfbL1 ALA 151 H -0.03 0.63 0.11 -0.55 8.40 8.56 1dfbL1 ALA 151 HA -0.02 0.04 0.18 -0.75 4.34 3.78 1dfbL1 ALA 151 HB3 -0.01 0.03 -0.10 -0.04 1.41 1.29 1dfbL1 LEU 152 H -0.07 0.52 0.04 -0.55 8.37 8.32 1dfbL1 LEU 152 HA -0.03 0.03 0.66 -0.75 4.35 4.26 1dfbL1 LEU 152 HB2 -0.13 -0.01 0.32 -0.04 1.64 1.79 1dfbL1 LEU 152 HB3 -0.05 -0.03 0.15 -0.04 1.64 1.66 1dfbL1 LEU 152 HG -0.04 0.04 0.25 -0.04 1.64 1.85 1dfbL1 LEU 152 HD13 -0.18 0.00 0.09 -0.04 0.93 0.81 1dfbL1 LEU 152 HD23 0.01 -0.02 0.07 -0.04 0.89 0.91 1dfbL1 GLN 153 H -0.01 0.22 0.19 -0.55 8.47 8.33 1dfbL1 GLN 153 HA 0.03 0.18 0.68 -0.75 4.36 4.49 1dfbL1 GLN 153 HB2 0.01 0.05 0.16 -0.04 2.15 2.33 1dfbL1 GLN 153 HB3 0.01 -0.06 0.18 -0.04 2.02 2.12 1dfbL1 GLN 153 HG2 0.02 -0.04 -0.05 -0.04 2.40 2.29 1dfbL1 GLN 153 HG3 0.04 0.08 -0.05 -0.04 2.39 2.42 1dfbL1 GLN 153 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.89 1dfbL1 GLN 153 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 1dfbL1 SER 154 H 0.09 0.38 0.05 -0.55 8.46 8.44 1dfbL1 SER 154 HA 0.01 0.15 0.74 -0.75 4.49 4.63 1dfbL1 SER 154 HB2 0.05 -0.03 -0.03 -0.04 3.95 3.89 1dfbL1 SER 154 HB3 -0.03 0.01 -0.10 -0.04 3.93 3.76 1dfbL1 GLY 155 H 0.01 0.17 0.13 -0.55 8.43 8.19 1dfbL1 GLY 155 HA2 0.05 0.11 0.65 -0.51 4.01 4.31 1dfbL1 GLY 155 HA3 0.02 0.03 0.35 -0.51 4.01 3.91 1dfbL1 ASN 156 H 0.03 0.17 -0.08 -0.55 8.53 8.10 1dfbL1 ASN 156 HA 0.00 0.09 0.65 -0.75 4.76 4.75 1dfbL1 ASN 156 HB2 -0.03 0.01 0.11 -0.04 2.88 2.93 1dfbL1 ASN 156 HB3 -0.01 0.09 -0.13 -0.04 2.79 2.70 1dfbL1 ASN 156 HD21 -0.03 -0.04 -0.10 -0.04 7.03 6.82 1dfbL1 ASN 156 HD22 -0.02 0.06 -0.09 -0.04 7.74 7.65 1dfbL1 SER 157 H 0.03 0.34 0.27 -0.55 8.46 8.55 1dfbL1 SER 157 HA -0.04 0.31 0.92 -0.75 4.49 4.93 1dfbL1 SER 157 HB2 0.16 -0.01 -0.05 -0.04 3.95 4.01 1dfbL1 SER 157 HB3 0.16 0.07 0.02 -0.04 3.93 4.14 1dfbL1 GLN 158 H 0.09 0.38 0.23 -0.55 8.47 8.62 1dfbL1 GLN 158 HA 0.06 0.12 0.68 -0.75 4.36 4.46 1dfbL1 GLN 158 HB2 0.04 -0.07 0.11 -0.04 2.15 2.19 1dfbL1 GLN 158 HB3 0.05 0.07 0.01 -0.04 2.02 2.11 1dfbL1 GLN 158 HG2 0.03 0.01 0.07 -0.04 2.40 2.48 1dfbL1 GLN 158 HG3 0.02 0.14 -0.20 -0.04 2.39 2.32 1dfbL1 GLN 158 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.86 1dfbL1 GLN 158 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 1dfbL1 GLU 159 H 0.08 0.14 0.19 -0.55 8.60 8.46 1dfbL1 GLU 159 HA 0.11 0.39 1.13 -0.75 4.29 5.16 1dfbL1 GLU 159 HB2 0.07 -0.07 0.14 -0.04 2.09 2.19 1dfbL1 GLU 159 HB3 0.08 0.02 0.04 -0.04 1.99 2.08 1dfbL1 GLU 159 HG2 0.08 0.03 0.05 -0.04 2.34 2.46 1dfbL1 GLU 159 HG3 0.14 -0.00 0.22 -0.04 2.34 2.66 1dfbL1 SER 160 H 0.09 0.34 0.36 -0.55 8.46 8.71 1dfbL1 SER 160 HA 0.06 0.12 0.69 -0.75 4.49 4.60 1dfbL1 SER 160 HB2 0.05 0.06 -0.25 -0.04 3.95 3.78 1dfbL1 SER 160 HB3 0.06 -0.06 0.01 -0.04 3.93 3.90 1dfbL1 VAL 161 H 0.06 0.23 0.20 -0.55 8.24 8.18 1dfbL1 VAL 161 HA 0.11 0.28 1.27 -0.75 4.13 5.03 1dfbL1 VAL 161 HB 0.08 -0.01 0.09 -0.04 2.12 2.23 1dfbL1 VAL 161 HG13 0.10 0.05 0.11 -0.04 0.97 1.19 1dfbL1 VAL 161 HG23 0.06 -0.01 -0.14 -0.04 0.95 0.82 1dfbL1 THR 162 H 0.10 0.35 0.30 -0.55 8.28 8.48 1dfbL1 THR 162 HA 0.05 0.09 0.73 -0.75 4.39 4.50 1dfbL1 THR 162 HB 0.01 -0.00 0.13 -0.04 4.32 4.42 1dfbL1 THR 162 HG23 0.05 0.01 -0.02 -0.04 1.22 1.22 1dfbL1 GLU 163 H 0.01 0.06 0.13 -0.55 8.60 8.25 1dfbL1 GLU 163 HA 0.08 0.12 0.40 -0.75 4.29 4.14 1dfbL1 GLU 163 HB2 0.01 -0.03 0.10 -0.04 2.09 2.14 1dfbL1 GLU 163 HB3 -0.03 0.04 -0.08 -0.04 1.99 1.88 1dfbL1 GLU 163 HG2 0.01 0.05 0.04 -0.04 2.34 2.40 1dfbL1 GLU 163 HG3 0.01 -0.19 0.17 -0.04 2.34 2.29 1dfbL1 GLN 164 H -0.13 0.09 0.13 -0.55 8.47 8.01 1dfbL1 GLN 164 HA -0.91 0.28 0.52 -0.75 4.36 3.50 1dfbL1 GLN 164 HB2 -0.30 -0.04 0.15 -0.04 2.15 1.91 1dfbL1 GLN 164 HB3 -0.18 -0.03 0.15 -0.04 2.02 1.91 1dfbL1 GLN 164 HG2 -0.25 -0.01 -0.12 -0.04 2.40 1.98 1dfbL1 GLN 164 HG3 -0.54 0.17 -0.11 -0.04 2.39 1.88 1dfbL1 GLN 164 HE21 0.53 -0.02 0.06 -0.04 6.97 7.50 1dfbL1 GLN 164 HE22 0.15 0.46 0.09 -0.04 7.69 8.35 1dfbL1 ASP 165 H -0.30 0.48 0.25 -0.55 8.40 8.28 1dfbL1 ASP 165 HA -0.11 0.06 0.42 -0.75 4.63 4.25 1dfbL1 ASP 165 HB2 -0.11 0.13 0.09 -0.04 2.71 2.78 1dfbL1 ASP 165 HB3 -0.12 -0.26 0.13 -0.04 2.70 2.41 1dfbL1 SER 166 H -0.06 0.11 0.17 -0.55 8.46 8.13 1dfbL1 SER 166 HA -0.07 0.18 -0.03 -0.75 4.49 3.80 1dfbL1 SER 166 HB2 -0.03 0.03 -0.03 -0.04 3.95 3.89 1dfbL1 SER 166 HB3 -0.03 0.07 0.10 -0.04 3.93 4.03 1dfbL1 LYS 167 H -0.05 -0.09 -0.14 -0.55 8.42 7.59 1dfbL1 LYS 167 HA -0.04 0.22 0.91 -0.75 4.32 4.66 1dfbL1 LYS 167 HB2 -0.03 -0.14 0.16 -0.04 1.87 1.81 1dfbL1 LYS 167 HB3 -0.03 0.05 0.01 -0.04 1.79 1.78 1dfbL1 LYS 167 HG2 -0.02 0.02 0.02 -0.04 1.46 1.43 1dfbL1 LYS 167 HG3 -0.02 0.07 -0.00 -0.04 1.46 1.47 1dfbL1 LYS 167 HD2 -0.02 -0.05 -0.07 -0.04 1.69 1.51 1dfbL1 LYS 167 HD3 -0.02 -0.05 0.03 -0.04 1.68 1.59 1dfbL1 LYS 167 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.96 1dfbL1 LYS 167 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1dfbL1 ASP 168 H -0.05 -0.04 0.04 -0.55 8.40 7.80 1dfbL1 ASP 168 HA -0.06 0.22 0.49 -0.75 4.63 4.53 1dfbL1 ASP 168 HB2 -0.04 0.08 0.00 -0.04 2.71 2.71 1dfbL1 ASP 168 HB3 -0.03 0.01 0.04 -0.04 2.70 2.68 1dfbL1 SER 169 H -0.11 0.07 -0.05 -0.55 8.46 7.82 1dfbL1 SER 169 HA -0.20 0.09 0.26 -0.75 4.49 3.89 1dfbL1 SER 169 HB2 -0.21 0.18 0.13 -0.04 3.95 4.01 1dfbL1 SER 169 HB3 -0.22 -0.05 0.13 -0.04 3.93 3.75 1dfbL1 THR 170 H -0.11 -0.13 -0.18 -0.55 8.28 7.32 1dfbL1 THR 170 HA 0.09 0.33 0.61 -0.75 4.39 4.67 1dfbL1 THR 170 HB -0.02 -0.07 0.01 -0.04 4.32 4.20 1dfbL1 THR 170 HG23 0.04 0.03 -0.35 -0.04 1.22 0.90 1dfbL1 TYR 171 H -0.24 0.48 0.33 -0.55 8.29 8.31 1dfbL1 TYR 171 HA -0.16 0.18 0.59 -0.75 4.56 4.41 1dfbL1 TYR 171 HB2 -0.98 0.00 -0.02 -0.04 3.06 2.02 1dfbL1 TYR 171 HB3 -0.31 0.07 0.08 -0.04 2.98 2.79 1dfbL1 TYR 171 HD2 -0.15 0.20 -0.09 -0.04 7.15 7.07 1dfbL1 TYR 171 HE2 0.04 -0.01 -0.02 -0.04 6.85 6.82 1dfbL1 SER 172 H 0.05 0.19 0.22 -0.55 8.46 8.38 1dfbL1 SER 172 HA 0.31 0.22 0.65 -0.75 4.49 4.92 1dfbL1 SER 172 HB2 0.09 -0.04 0.08 -0.04 3.95 4.04 1dfbL1 SER 172 HB3 0.16 0.12 0.19 -0.04 3.93 4.35 1dfbL1 LEU 173 H 0.26 0.59 0.34 -0.55 8.37 9.01 1dfbL1 LEU 173 HA 0.15 0.28 0.97 -0.75 4.35 4.99 1dfbL1 LEU 173 HB2 0.34 0.00 -0.30 -0.04 1.64 1.64 1dfbL1 LEU 173 HB3 0.17 -0.05 0.05 -0.04 1.64 1.77 1dfbL1 LEU 173 HG 0.12 0.05 0.07 -0.04 1.64 1.84 1dfbL1 LEU 173 HD13 0.12 0.00 -0.04 -0.04 0.93 0.97 1dfbL1 LEU 173 HD23 0.06 -0.00 -0.17 -0.04 0.89 0.73 1dfbL1 SER 174 H 0.11 0.35 0.39 -0.55 8.46 8.76 1dfbL1 SER 174 HA 0.14 0.35 1.15 -0.75 4.49 5.37 1dfbL1 SER 174 HB2 0.10 -0.05 -0.01 -0.04 3.95 3.95 1dfbL1 SER 174 HB3 0.12 0.00 0.03 -0.04 3.93 4.03 1dfbL1 SER 175 H 0.23 0.43 0.27 -0.55 8.46 8.84 1dfbL1 SER 175 HA 0.21 0.27 0.71 -0.75 4.49 4.94 1dfbL1 SER 175 HB2 0.15 0.02 -0.17 -0.04 3.95 3.91 1dfbL1 SER 175 HB3 0.38 -0.06 0.08 -0.04 3.93 4.29 1dfbL1 THR 176 H 0.14 0.40 0.24 -0.55 8.28 8.52 1dfbL1 THR 176 HA 0.12 0.29 0.97 -0.75 4.39 5.02 1dfbL1 THR 176 HB 0.02 -0.02 0.08 -0.04 4.32 4.37 1dfbL1 THR 176 HG23 -0.01 0.01 -0.10 -0.04 1.22 1.08 1dfbL1 LEU 177 H -0.22 0.59 0.33 -0.55 8.37 8.52 1dfbL1 LEU 177 HA -0.40 0.21 0.86 -0.75 4.35 4.27 1dfbL1 LEU 177 HB2 -1.33 0.06 0.09 -0.04 1.64 0.42 1dfbL1 LEU 177 HB3 -0.48 -0.07 -0.08 -0.04 1.64 0.97 1dfbL1 LEU 177 HG -1.64 -0.01 -0.05 -0.04 1.64 -0.10 1dfbL1 LEU 177 HD13 -0.52 -0.02 -0.12 -0.04 0.93 0.24 1dfbL1 LEU 177 HD23 -0.28 0.04 -0.03 -0.04 0.89 0.59 1dfbL1 THR 178 H -0.14 0.35 0.16 -0.55 8.28 8.10 1dfbL1 THR 178 HA -0.10 0.39 1.34 -0.75 4.39 5.26 1dfbL1 THR 178 HB -0.05 -0.02 -0.02 -0.04 4.32 4.18 1dfbL1 THR 178 HG23 -0.05 -0.01 -0.06 -0.04 1.22 1.06 1dfbL1 LEU 179 H -0.06 0.71 0.33 -0.55 8.37 8.80 1dfbL1 LEU 179 HA 0.01 0.16 0.76 -0.75 4.35 4.52 1dfbL1 LEU 179 HB2 0.10 -0.00 -0.02 -0.04 1.64 1.68 1dfbL1 LEU 179 HB3 0.13 -0.02 0.03 -0.04 1.64 1.74 1dfbL1 LEU 179 HG 0.18 0.03 -0.18 -0.04 1.64 1.62 1dfbL1 LEU 179 HD13 0.02 0.05 0.06 -0.04 0.93 1.02 1dfbL1 LEU 179 HD23 0.05 -0.01 -0.35 -0.04 0.89 0.54 1dfbL1 SER 180 H 0.04 0.09 0.13 -0.55 8.46 8.18 1dfbL1 SER 180 HA 0.01 0.23 0.85 -0.75 4.49 4.82 1dfbL1 SER 180 HB2 0.02 0.16 0.24 -0.04 3.95 4.33 1dfbL1 SER 180 HB3 0.02 0.06 0.17 -0.04 3.93 4.14 1dfbL1 LYS 181 H 0.02 0.76 -0.01 -0.55 8.42 8.64 1dfbL1 LYS 181 HA 0.10 0.05 0.24 -0.75 4.32 3.96 1dfbL1 LYS 181 HB2 0.02 -0.03 -0.22 -0.04 1.87 1.60 1dfbL1 LYS 181 HB3 0.04 0.01 0.02 -0.04 1.79 1.81 1dfbL1 LYS 181 HG2 0.06 -0.00 -0.17 -0.04 1.46 1.30 1dfbL1 LYS 181 HG3 0.11 -0.06 -0.02 -0.04 1.46 1.44 1dfbL1 LYS 181 HD2 0.02 0.02 0.03 -0.04 1.69 1.72 1dfbL1 LYS 181 HD3 0.02 0.03 0.04 -0.04 1.68 1.73 1dfbL1 LYS 181 HE2 0.04 -0.03 -0.04 -0.04 2.99 2.91 1dfbL1 LYS 181 HE3 0.06 -0.07 -0.06 -0.04 2.99 2.87 1dfbL1 ALA 182 H 0.05 0.08 -0.20 -0.55 8.40 7.78 1dfbL1 ALA 182 HA 0.05 0.13 0.36 -0.75 4.34 4.13 1dfbL1 ALA 182 HB3 0.03 0.01 0.05 -0.04 1.41 1.45 1dfbL1 ASP 183 H 0.08 0.02 -0.13 -0.55 8.40 7.82 1dfbL1 ASP 183 HA 0.07 0.11 0.18 -0.75 4.63 4.25 1dfbL1 ASP 183 HB2 0.15 0.04 -0.05 -0.04 2.71 2.82 1dfbL1 ASP 183 HB3 0.13 0.05 0.05 -0.04 2.70 2.89 1dfbL1 TYR 184 H 0.23 0.37 -0.45 -0.55 8.29 7.89 1dfbL1 TYR 184 HA 0.26 -0.02 0.23 -0.75 4.56 4.27 1dfbL1 TYR 184 HB2 0.05 0.03 -0.08 -0.04 3.06 3.01 1dfbL1 TYR 184 HB3 0.06 0.08 0.04 -0.04 2.98 3.11 1dfbL1 TYR 184 HD2 -0.03 0.01 -0.12 -0.04 7.15 6.96 1dfbL1 TYR 184 HE2 -0.32 -0.02 -0.11 -0.04 6.85 6.36 1dfbL1 GLU 185 H 0.15 0.48 -0.10 -0.55 8.60 8.58 1dfbL1 GLU 185 HA -0.15 0.09 0.61 -0.75 4.29 4.09 1dfbL1 GLU 185 HB2 0.04 0.07 0.12 -0.04 2.09 2.28 1dfbL1 GLU 185 HB3 0.01 -0.05 0.18 -0.04 1.99 2.08 1dfbL1 GLU 185 HG2 0.23 -0.08 -0.06 -0.04 2.34 2.39 1dfbL1 GLU 185 HG3 0.17 0.12 0.05 -0.04 2.34 2.64 1dfbL1 LYS 186 H -0.02 0.53 -0.90 -0.55 8.42 7.48 1dfbL1 LYS 186 HA -0.15 0.07 0.79 -0.75 4.32 4.28 1dfbL1 LYS 186 HB2 -0.05 0.17 -0.06 -0.04 1.87 1.90 1dfbL1 LYS 186 HB3 -0.26 -0.02 0.12 -0.04 1.79 1.60 1dfbL1 LYS 186 HG2 -0.17 -0.06 0.10 -0.04 1.46 1.29 1dfbL1 LYS 186 HG3 -0.09 0.02 0.04 -0.04 1.46 1.39 1dfbL1 LYS 186 HD2 -0.04 -0.05 -0.04 -0.04 1.69 1.53 1dfbL1 LYS 186 HD3 -0.02 0.02 -0.16 -0.04 1.68 1.47 1dfbL1 LYS 186 HE2 0.00 -0.05 -0.06 -0.04 2.99 2.84 1dfbL1 LYS 186 HE3 0.01 -0.04 -0.08 -0.04 2.99 2.84 1dfbL1 HIS 187 H -0.11 0.34 -0.06 -0.55 8.41 8.04 1dfbL1 HIS 187 HA -0.12 0.01 0.47 -0.75 4.63 4.24 1dfbL1 HIS 187 HB2 -0.11 0.19 0.00 -0.04 3.26 3.30 1dfbL1 HIS 187 HB3 -0.40 -0.13 0.05 -0.04 3.20 2.67 1dfbL1 HIS 187 HD2 -0.12 -0.14 0.07 -0.04 6.97 6.74 1dfbL1 HIS 187 HE1 -0.02 -0.11 -0.01 -0.04 7.75 7.57 1dfbL1 LYS 188 H -0.15 0.06 0.15 -0.55 8.42 7.93 1dfbL1 LYS 188 HA -0.04 0.21 1.19 -0.75 4.32 4.92 1dfbL1 LYS 188 HB2 -0.05 0.00 -0.17 -0.04 1.87 1.61 1dfbL1 LYS 188 HB3 -0.05 -0.06 0.01 -0.04 1.79 1.65 1dfbL1 LYS 188 HG2 -0.00 -0.16 0.10 -0.04 1.46 1.35 1dfbL1 LYS 188 HG3 -0.02 0.13 0.05 -0.04 1.46 1.58 1dfbL1 LYS 188 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.61 1dfbL1 LYS 188 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.56 1dfbL1 LYS 188 HE2 0.01 0.08 0.04 -0.04 2.99 3.07 1dfbL1 LYS 188 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 1dfbL1 VAL 189 H -0.12 -0.00 0.23 -0.55 8.24 7.79 1dfbL1 VAL 189 HA -0.11 0.38 1.03 -0.75 4.13 4.68 1dfbL1 VAL 189 HB -0.08 0.06 -0.09 -0.04 2.12 1.97 1dfbL1 VAL 189 HG13 -0.03 0.02 -0.00 -0.04 0.97 0.92 1dfbL1 VAL 189 HG23 -0.09 -0.07 0.14 -0.04 0.95 0.90 1dfbL1 TYR 190 H -0.19 0.42 0.28 -0.55 8.29 8.25 1dfbL1 TYR 190 HA -0.07 0.22 0.85 -0.75 4.56 4.80 1dfbL1 TYR 190 HB2 -1.26 0.01 0.06 -0.04 3.06 1.83 1dfbL1 TYR 190 HB3 -0.09 0.01 -0.07 -0.04 2.98 2.79 1dfbL1 TYR 190 HD2 -0.25 0.05 -0.19 -0.04 7.15 6.71 1dfbL1 TYR 190 HE2 -0.17 0.04 -0.17 -0.04 6.85 6.51 1dfbL1 ALA 191 H 0.20 0.54 0.32 -0.55 8.40 8.91 1dfbL1 ALA 191 HA 0.10 0.38 1.42 -0.75 4.34 5.48 1dfbL1 ALA 191 HB3 0.01 -0.03 -0.12 -0.04 1.41 1.22 1dfbL1 CYS 192 H -0.07 0.63 0.34 -0.55 8.50 8.86 1dfbL1 CYS 192 HA -0.79 0.20 0.88 -0.75 4.58 4.13 1dfbL1 CYS 192 HB2 -0.72 0.01 -0.06 -0.04 2.97 2.16 1dfbL1 CYS 192 HB3 -0.25 -0.04 0.16 -0.04 2.97 2.80 1dfbL1 GLU 193 H -0.30 0.73 0.27 -0.55 8.60 8.76 1dfbL1 GLU 193 HA -0.13 0.37 1.17 -0.75 4.29 4.94 1dfbL1 GLU 193 HB2 -0.08 -0.07 -0.11 -0.04 2.09 1.79 1dfbL1 GLU 193 HB3 -0.10 -0.08 0.10 -0.04 1.99 1.87 1dfbL1 GLU 193 HG2 -0.08 -0.01 -0.40 -0.04 2.34 1.81 1dfbL1 GLU 193 HG3 -0.07 0.15 -0.26 -0.04 2.34 2.13 1dfbL1 VAL 194 H -0.14 0.61 0.23 -0.55 8.24 8.40 1dfbL1 VAL 194 HA -0.15 0.25 0.86 -0.75 4.13 4.35 1dfbL1 VAL 194 HB -0.14 -0.05 0.07 -0.04 2.12 1.96 1dfbL1 VAL 194 HG13 -0.19 0.01 -0.25 -0.04 0.97 0.50 1dfbL1 VAL 194 HG23 -0.19 -0.01 -0.23 -0.04 0.95 0.48 1dfbL1 THR 195 H -0.09 0.71 0.29 -0.55 8.28 8.63 1dfbL1 THR 195 HA -0.05 0.11 0.71 -0.75 4.39 4.41 1dfbL1 THR 195 HB -0.05 -0.01 0.04 -0.04 4.32 4.25 1dfbL1 THR 195 HG23 -0.04 -0.03 -0.16 -0.04 1.22 0.96 1dfbL1 HIS 196 H -0.01 0.44 0.15 -0.55 8.41 8.44 1dfbL1 HIS 196 HA -0.09 0.16 0.71 -0.75 4.63 4.66 1dfbL1 HIS 196 HB2 -0.23 0.10 -0.21 -0.04 3.26 2.87 1dfbL1 HIS 196 HB3 -0.12 -0.03 -0.08 -0.04 3.20 2.92 1dfbL1 HIS 196 HD2 -0.07 0.13 0.02 -0.04 6.97 7.01 1dfbL1 HIS 196 HE1 0.14 0.40 0.02 -0.04 7.75 8.26 1dfbL1 GLN 197 H -0.54 0.27 0.17 -0.55 8.47 7.82 1dfbL1 GLN 197 HA -0.13 0.11 0.29 -0.75 4.36 3.88 1dfbL1 GLN 197 HB2 -0.11 0.01 0.14 -0.04 2.15 2.15 1dfbL1 GLN 197 HB3 -0.14 -0.01 0.13 -0.04 2.02 1.96 1dfbL1 GLN 197 HG2 -0.37 0.05 0.18 -0.04 2.40 2.22 1dfbL1 GLN 197 HG3 -0.27 0.05 0.02 -0.04 2.39 2.14 1dfbL1 GLN 197 HE21 -0.05 -0.02 0.04 -0.04 6.97 6.89 1dfbL1 GLN 197 HE22 -0.10 0.00 0.06 -0.04 7.69 7.61 1dfbL1 GLY 198 H -0.29 0.10 -0.46 -0.55 8.43 7.24 1dfbL1 GLY 198 HA2 -0.00 0.11 0.47 -0.51 4.01 4.08 1dfbL1 GLY 198 HA3 0.08 -0.01 0.18 -0.51 4.01 3.75 1dfbL1 LEU 199 H -0.02 0.43 -0.43 -0.55 8.37 7.80 1dfbL1 LEU 199 HA 0.01 0.12 0.83 -0.75 4.35 4.55 1dfbL1 LEU 199 HB2 -0.00 0.04 0.14 -0.04 1.64 1.78 1dfbL1 LEU 199 HB3 -0.02 0.17 0.08 -0.04 1.64 1.83 1dfbL1 LEU 199 HG 0.03 -0.06 -0.16 -0.04 1.64 1.41 1dfbL1 LEU 199 HD13 -0.05 -0.03 -0.06 -0.04 0.93 0.75 1dfbL1 LEU 199 HD23 -0.03 0.03 0.04 -0.04 0.89 0.89 1dfbL1 SER 200 H -0.01 0.10 0.05 -0.55 8.46 8.06 1dfbL1 SER 200 HA -0.02 0.29 1.17 -0.75 4.49 5.17 1dfbL1 SER 200 HB2 -0.01 -0.01 0.19 -0.04 3.95 4.07 1dfbL1 SER 200 HB3 -0.01 0.00 0.07 -0.04 3.93 3.95 1dfbL1 SER 201 H -0.02 0.18 -0.03 -0.55 8.46 8.04 1dfbL1 SER 201 HA -0.02 0.14 -0.04 -0.75 4.49 3.82 1dfbL1 SER 201 HB2 -0.02 -0.10 0.00 -0.04 3.95 3.79 1dfbL1 SER 201 HB3 -0.02 0.11 0.06 -0.04 3.93 4.03 1dfbL1 PRO 202 HA -0.05 0.17 0.68 -0.51 4.44 4.73 1dfbL1 PRO 202 HB2 -0.05 -0.04 -0.14 -0.04 2.28 2.01 1dfbL1 PRO 202 HB3 -0.05 0.07 -0.12 -0.04 2.02 1.88 1dfbL1 PRO 202 HG2 -0.03 0.00 -0.02 -0.04 2.03 1.94 1dfbL1 PRO 202 HG3 -0.03 0.01 -0.04 -0.04 2.03 1.93 1dfbL1 PRO 202 HD2 -0.03 0.08 0.15 -0.04 3.68 3.84 1dfbL1 PRO 202 HD3 -0.03 0.09 0.14 -0.04 3.65 3.82 1dfbL1 VAL 203 H -0.07 0.29 0.29 -0.55 8.24 8.21 1dfbL1 VAL 203 HA -0.05 0.05 0.58 -0.75 4.13 3.96 1dfbL1 VAL 203 HB -0.10 -0.06 0.14 -0.04 2.12 2.06 1dfbL1 VAL 203 HG13 -0.09 -0.01 -0.14 -0.04 0.97 0.69 1dfbL1 VAL 203 HG23 -0.06 0.02 0.04 -0.04 0.95 0.90 1dfbL1 THR 204 H -0.05 0.26 0.19 -0.55 8.28 8.14 1dfbL1 THR 204 HA -0.08 0.26 0.75 -0.75 4.39 4.56 1dfbL1 THR 204 HB -0.03 -0.02 0.10 -0.04 4.32 4.32 1dfbL1 THR 204 HG23 -0.02 -0.02 -0.20 -0.04 1.22 0.93 1dfbL1 LYS 205 H -0.08 0.59 0.32 -0.55 8.42 8.69 1dfbL1 LYS 205 HA -0.02 0.16 0.82 -0.75 4.32 4.53 1dfbL1 LYS 205 HB2 -0.06 -0.04 0.12 -0.04 1.87 1.85 1dfbL1 LYS 205 HB3 0.01 0.02 -0.03 -0.04 1.79 1.75 1dfbL1 LYS 205 HG2 -0.09 -0.01 -0.15 -0.04 1.46 1.17 1dfbL1 LYS 205 HG3 -0.10 -0.07 -0.29 -0.04 1.46 0.95 1dfbL1 LYS 205 HD2 -0.04 -0.05 0.02 -0.04 1.69 1.58 1dfbL1 LYS 205 HD3 -0.02 0.01 0.16 -0.04 1.68 1.79 1dfbL1 LYS 205 HE2 -0.08 -0.03 0.03 -0.04 2.99 2.87 1dfbL1 LYS 205 HE3 -0.12 0.26 0.07 -0.04 2.99 3.16 1dfbL1 SER 206 H 0.07 0.26 0.17 -0.55 8.46 8.41 1dfbL1 SER 206 HA 0.15 0.35 1.08 -0.75 4.49 5.31 1dfbL1 SER 206 HB2 0.02 -0.07 0.07 -0.04 3.95 3.93 1dfbL1 SER 206 HB3 0.03 -0.04 -0.27 -0.04 3.93 3.61 1dfbL1 PHE 207 H -0.01 0.34 0.37 -0.55 8.34 8.49 1dfbL1 PHE 207 HA 0.07 0.11 0.65 -0.75 4.62 4.69 1dfbL1 PHE 207 HB2 0.08 0.03 0.11 -0.04 3.15 3.33 1dfbL1 PHE 207 HB3 0.08 0.08 -0.34 -0.04 3.06 2.84 1dfbL1 PHE 207 HD2 0.14 0.08 -0.30 -0.04 7.28 7.15 1dfbL1 PHE 207 HE2 0.15 -0.01 -0.19 -0.04 7.38 7.29 1dfbL1 PHE 207 HZ -0.14 -0.02 -0.08 -0.04 7.32 7.05 1dfbL1 ASN 208 H 0.27 0.29 0.19 -0.55 8.53 8.74 1dfbL1 ASN 208 HA 0.01 0.43 1.07 -0.75 4.76 5.51 1dfbL1 ASN 208 HB2 0.09 0.10 0.06 -0.04 2.88 3.10 1dfbL1 ASN 208 HB3 0.05 0.02 -0.00 -0.04 2.79 2.82 1dfbL1 ASN 208 HD21 0.03 -0.02 -0.07 -0.04 7.03 6.93 1dfbL1 ASN 208 HD22 0.06 0.07 -0.01 -0.04 7.74 7.82 1dfbL1 ARG 209 H 0.05 0.35 0.27 -0.55 8.46 8.58 1dfbL1 ARG 209 HA 0.21 -0.01 0.46 -0.75 4.34 4.25 1dfbL1 ARG 209 HB2 0.00 0.02 0.29 -0.04 1.90 2.17 1dfbL1 ARG 209 HB3 0.00 -0.03 -0.01 -0.04 1.80 1.72 1dfbL1 ARG 209 HG2 -0.09 -0.09 0.01 -0.04 1.67 1.46 1dfbL1 ARG 209 HG3 0.03 0.02 -0.00 -0.04 1.67 1.67 1dfbL1 ARG 209 HD2 -0.66 0.15 -0.11 -0.04 3.22 2.55 1dfbL1 ARG 209 HD3 -0.14 0.31 0.19 -0.04 3.22 3.54 1dfbL1 GLY 210 H 0.16 0.14 0.06 -0.55 8.43 8.25 1dfbL1 GLY 210 HA2 0.08 -0.01 0.36 -0.51 4.01 3.93 1dfbL1 GLY 210 HA3 0.06 0.10 0.40 -0.51 4.01 4.07 1dfbL1 GLU 211 H 0.06 0.42 0.04 -0.55 8.60 8.58 1dfbL1 GLU 211 HA 0.05 0.02 0.53 -0.75 4.29 4.14 1dfbL1 GLU 211 HB2 0.05 0.02 0.13 -0.04 2.09 2.25 1dfbL1 GLU 211 HB3 0.04 -0.03 0.12 -0.04 1.99 2.08 1dfbL1 GLU 211 HG2 0.05 0.17 0.08 -0.04 2.34 2.60 1dfbL1 GLU 211 HG3 0.08 0.02 -0.04 -0.04 2.34 2.36 1dfbL1 CYS 212 H 0.06 0.42 0.13 -0.55 8.50 8.57 1dfbL1 CYS 212 HA 0.10 0.16 0.58 -0.75 4.58 4.66 1dfbL1 CYS 212 HB2 0.04 0.01 0.04 -0.04 2.97 3.02 1dfbL1 CYS 212 HB3 0.03 0.01 0.12 -0.04 2.97 3.09