============================================================================= 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. PHE 8 1.000 2.540 16.812 -33.678 -99.200 -91.000 PHE 19 1.000 18.435 19.610 -34.639 -99.200 -91.000 PHE 25 1.000 14.131 19.696 -32.046 -99.200 -91.000 PHE 54 1.000 4.986 32.864 -38.353 -99.200 -91.000 PHE 66 1.000 4.199 22.122 -33.079 -99.200 -91.000 TYR 67 0.840 8.388 18.775 -31.359 -99.200 -91.000 TYR 75 0.840 8.349 23.570 -17.464 -99.200 -91.000 TYR 78 0.840 -7.909 20.809 -19.264 -99.200 -91.000 TYR 93 0.840 2.181 23.417 -38.495 -99.200 -91.000 PHE 118 1.000 -15.540 12.597 -58.265 -99.200 -91.000 TYR 130 0.840 -21.996 15.797 -51.482 -99.200 -91.000 TYR 136 0.840 -7.252 18.354 -50.707 -99.200 -91.000 PHE 143 1.000 -14.992 10.337 -42.425 -99.200 -91.000 TYR 155 0.840 -18.086 13.228 -45.355 -99.200 -91.000 TYR 156 0.840 -17.766 9.349 -55.306 -99.200 -91.000 TYR 158 0.840 -13.703 5.365 -58.146 -99.200 -91.000 TYR 163 0.840 -12.662 10.205 -54.287 -99.200 -91.000 TRP 173 1.040 -3.627 17.390 -40.627 -99.200 -91.000 TRP6 173 1.020 -2.967 19.497 -39.819 -99.200 -91.000 PHE 177 1.000 -1.343 21.029 -34.822 -99.200 -91.000 TYR 189 0.840 4.502 15.587 -15.686 -99.200 -91.000 PHE 198 1.000 13.505 28.681 -25.531 -99.200 -91.000 TYR 199 0.840 12.258 24.153 -24.234 -99.200 -91.000 PHE 209 1.000 -1.314 36.794 -27.701 -99.200 -91.000 PHE 214 1.000 -9.336 35.016 -22.117 -99.200 -91.000 PHE 218 1.000 -13.880 38.447 -20.994 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlaA1 MET 1 HA 0.00 -0.03 0.14 -0.75 4.52 3.88 2dlaA1 MET 1 HB2 -0.00 0.03 0.05 -0.04 2.15 2.19 2dlaA1 MET 1 HB3 0.00 -0.01 -0.07 -0.04 2.03 1.90 2dlaA1 MET 1 HG2 0.00 0.00 0.05 -0.04 2.63 2.64 2dlaA1 MET 1 HG3 0.00 0.07 0.01 -0.04 2.56 2.60 2dlaA1 MET 1 HE3 0.00 0.03 -0.05 -0.04 2.10 2.05 2dlaA1 MET 2 H 0.01 0.16 -0.03 -0.55 8.47 8.06 2dlaA1 MET 2 HA 0.01 0.18 0.85 -0.75 4.52 4.81 2dlaA1 MET 2 HB2 0.01 0.03 -0.02 -0.04 2.15 2.13 2dlaA1 MET 2 HB3 0.01 -0.02 0.20 -0.04 2.03 2.18 2dlaA1 MET 2 HG2 0.02 -0.07 -0.02 -0.04 2.63 2.52 2dlaA1 MET 2 HG3 0.01 0.03 0.01 -0.04 2.56 2.57 2dlaA1 MET 2 HE3 0.02 -0.02 0.05 -0.04 2.10 2.10 2dlaA1 ILE 3 H 0.01 0.35 -0.06 -0.55 8.25 8.00 2dlaA1 ILE 3 HA 0.02 0.13 0.83 -0.75 4.18 4.41 2dlaA1 ILE 3 HB 0.00 0.03 -0.06 -0.04 1.89 1.82 2dlaA1 ILE 3 HG12 0.01 0.04 -0.11 -0.04 1.49 1.38 2dlaA1 ILE 3 HG13 0.01 -0.26 -0.41 -0.04 1.21 0.50 2dlaA1 ILE 3 HG23 0.01 0.06 0.06 -0.04 0.93 1.02 2dlaA1 ILE 3 HD13 0.00 0.05 -0.02 -0.04 0.88 0.88 2dlaA1 MET 4 H 0.05 0.20 0.09 -0.55 8.47 8.27 2dlaA1 MET 4 HA 0.05 0.00 0.59 -0.75 4.52 4.41 2dlaA1 MET 4 HB2 0.09 -0.06 0.09 -0.04 2.15 2.24 2dlaA1 MET 4 HB3 0.16 0.09 0.08 -0.04 2.03 2.32 2dlaA1 MET 4 HG2 0.15 0.01 -0.11 -0.04 2.63 2.64 2dlaA1 MET 4 HG3 0.16 -0.03 -0.38 -0.04 2.56 2.27 2dlaA1 MET 4 HE3 0.06 0.02 -0.04 -0.04 2.10 2.09 2dlaA1 LEU 5 H 0.01 0.10 0.24 -0.55 8.37 8.17 2dlaA1 LEU 5 HA 0.03 0.25 0.78 -0.75 4.35 4.65 2dlaA1 LEU 5 HB2 -0.12 0.02 0.05 -0.04 1.64 1.56 2dlaA1 LEU 5 HB3 -0.26 -0.01 0.00 -0.04 1.64 1.33 2dlaA1 LEU 5 HG -0.04 0.07 -0.18 -0.04 1.64 1.46 2dlaA1 LEU 5 HD13 -0.08 -0.01 -0.04 -0.04 0.93 0.75 2dlaA1 LEU 5 HD23 -0.08 0.03 -0.23 -0.04 0.89 0.57 2dlaA1 ASP 6 H -0.04 0.08 0.11 -0.55 8.40 8.00 2dlaA1 ASP 6 HA -0.10 0.25 0.75 -0.75 4.63 4.77 2dlaA1 ASP 6 HB2 0.08 0.10 -0.08 -0.04 2.71 2.77 2dlaA1 ASP 6 HB3 0.11 0.12 0.31 -0.04 2.70 3.19 2dlaA1 PRO 7 HA -0.09 0.04 0.37 -0.51 4.44 4.26 2dlaA1 PRO 7 HB2 -0.45 0.06 0.02 -0.04 2.28 1.87 2dlaA1 PRO 7 HB3 -0.33 0.03 0.01 -0.04 2.02 1.68 2dlaA1 PRO 7 HG2 -0.71 0.05 -0.10 -0.04 2.03 1.23 2dlaA1 PRO 7 HG3 -1.31 0.08 -0.05 -0.04 2.03 0.72 2dlaA1 PRO 7 HD2 -0.41 0.13 0.13 -0.04 3.68 3.48 2dlaA1 PRO 7 HD3 -1.95 0.21 -0.05 -0.04 3.65 1.81 2dlaA1 PHE 8 H 0.19 -0.02 -0.73 -0.55 8.34 7.23 2dlaA1 PHE 8 HA 0.13 0.26 0.84 -0.75 4.62 5.09 2dlaA1 PHE 8 HB2 0.08 -0.05 -0.07 -0.04 3.15 3.07 2dlaA1 PHE 8 HB3 0.07 0.04 0.08 -0.04 3.06 3.21 2dlaA1 PHE 8 HD2 0.11 -0.01 -0.08 -0.04 7.28 7.25 2dlaA1 PHE 8 HE2 -0.09 0.03 -0.12 -0.04 7.38 7.15 2dlaA1 PHE 8 HZ 0.01 0.01 -0.28 -0.04 7.32 7.02 2dlaA1 SER 9 H 0.12 0.44 -0.08 -0.55 8.46 8.39 2dlaA1 SER 9 HA 0.12 0.07 0.16 -0.75 4.49 4.09 2dlaA1 SER 9 HB2 0.06 0.13 -0.32 -0.04 3.95 3.78 2dlaA1 SER 9 HB3 0.08 0.16 -0.02 -0.04 3.93 4.11 2dlaA1 GLU 10 H 0.06 0.26 0.08 -0.55 8.60 8.45 2dlaA1 GLU 10 HA 0.04 0.10 0.40 -0.75 4.29 4.08 2dlaA1 GLU 10 HB2 0.04 0.06 0.17 -0.04 2.09 2.32 2dlaA1 GLU 10 HB3 0.03 -0.01 0.02 -0.04 1.99 1.99 2dlaA1 GLU 10 HG2 0.03 0.04 0.05 -0.04 2.34 2.42 2dlaA1 GLU 10 HG3 0.02 0.00 0.02 -0.04 2.34 2.34 2dlaA1 LYS 11 H 0.03 0.54 -0.08 -0.55 8.42 8.36 2dlaA1 LYS 11 HA 0.01 0.04 0.33 -0.75 4.32 3.95 2dlaA1 LYS 11 HB2 0.02 0.07 -0.07 -0.04 1.87 1.85 2dlaA1 LYS 11 HB3 0.02 -0.10 0.12 -0.04 1.79 1.78 2dlaA1 LYS 11 HG2 0.02 -0.02 -0.25 -0.04 1.46 1.16 2dlaA1 LYS 11 HG3 0.01 0.00 -0.06 -0.04 1.46 1.37 2dlaA1 LYS 11 HD2 0.01 0.01 -0.03 -0.04 1.69 1.65 2dlaA1 LYS 11 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.59 2dlaA1 LYS 11 HE2 0.02 0.07 -0.21 -0.04 2.99 2.83 2dlaA1 LYS 11 HE3 0.02 -0.05 -0.15 -0.04 2.99 2.77 2dlaA1 ALA 12 H 0.03 0.13 -0.18 -0.55 8.40 7.83 2dlaA1 ALA 12 HA 0.00 -0.03 0.28 -0.75 4.34 3.83 2dlaA1 ALA 12 HB3 0.02 0.04 -0.07 -0.04 1.41 1.35 2dlaA1 LYS 13 H 0.02 0.47 -0.59 -0.55 8.42 7.77 2dlaA1 LYS 13 HA -0.02 0.03 0.30 -0.75 4.32 3.87 2dlaA1 LYS 13 HB2 0.03 0.12 0.17 -0.04 1.87 2.14 2dlaA1 LYS 13 HB3 0.02 -0.06 -0.05 -0.04 1.79 1.66 2dlaA1 LYS 13 HG2 0.08 0.36 -0.20 -0.04 1.46 1.65 2dlaA1 LYS 13 HG3 0.07 -0.07 -0.09 -0.04 1.46 1.32 2dlaA1 LYS 13 HD2 0.06 -0.05 -0.02 -0.04 1.69 1.63 2dlaA1 LYS 13 HD3 0.06 -0.04 -0.05 -0.04 1.68 1.61 2dlaA1 LYS 13 HE2 0.18 -0.06 -0.02 -0.04 2.99 3.06 2dlaA1 LYS 13 HE3 0.22 0.02 -0.00 -0.04 2.99 3.20 2dlaA1 GLU 14 H -0.00 0.59 -0.01 -0.55 8.60 8.63 2dlaA1 GLU 14 HA -0.01 0.07 0.57 -0.75 4.29 4.16 2dlaA1 GLU 14 HB2 -0.01 -0.04 0.09 -0.04 2.09 2.09 2dlaA1 GLU 14 HB3 0.00 0.00 0.10 -0.04 1.99 2.05 2dlaA1 GLU 14 HG2 0.00 0.28 0.18 -0.04 2.34 2.77 2dlaA1 GLU 14 HG3 -0.00 -0.03 -0.19 -0.04 2.34 2.07 2dlaA1 LEU 15 H -0.02 0.39 -0.39 -0.55 8.37 7.80 2dlaA1 LEU 15 HA -0.00 0.03 0.42 -0.75 4.35 4.05 2dlaA1 LEU 15 HB2 0.00 0.07 -0.01 -0.04 1.64 1.66 2dlaA1 LEU 15 HB3 -0.03 0.17 0.08 -0.04 1.64 1.81 2dlaA1 LEU 15 HG 0.05 -0.01 -0.13 -0.04 1.64 1.51 2dlaA1 LEU 15 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 2dlaA1 LEU 15 HD23 0.04 -0.04 -0.16 -0.04 0.89 0.68 2dlaA1 LEU 16 H -0.13 0.52 -0.19 -0.55 8.37 8.02 2dlaA1 LEU 16 HA -0.25 0.09 0.72 -0.75 4.35 4.16 2dlaA1 LEU 16 HB2 -1.43 -0.05 0.04 -0.04 1.64 0.15 2dlaA1 LEU 16 HB3 -0.46 0.09 0.03 -0.04 1.64 1.26 2dlaA1 LEU 16 HG -0.58 -0.07 -0.11 -0.04 1.64 0.84 2dlaA1 LEU 16 HD13 -0.77 -0.01 -0.06 -0.04 0.93 0.06 2dlaA1 LEU 16 HD23 -0.17 0.03 -0.14 -0.04 0.89 0.57 2dlaA1 LYS 17 H -0.06 0.15 -0.47 -0.55 8.42 7.49 2dlaA1 LYS 17 HA -0.03 0.13 0.51 -0.75 4.32 4.17 2dlaA1 LYS 17 HB2 -0.02 0.12 0.14 -0.04 1.87 2.06 2dlaA1 LYS 17 HB3 -0.02 0.02 0.21 -0.04 1.79 1.97 2dlaA1 LYS 17 HG2 -0.00 -0.01 -0.09 -0.04 1.46 1.32 2dlaA1 LYS 17 HG3 -0.00 -0.01 0.10 -0.04 1.46 1.51 2dlaA1 LYS 17 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 2dlaA1 LYS 17 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.61 2dlaA1 LYS 17 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 2dlaA1 LYS 17 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 2dlaA1 GLY 18 H 0.02 0.16 -0.51 -0.55 8.43 7.55 2dlaA1 GLY 18 HA2 -0.02 0.06 0.41 -0.51 4.01 3.95 2dlaA1 GLY 18 HA3 -0.06 0.07 0.22 -0.51 4.01 3.74 2dlaA1 PHE 19 H 0.38 0.21 -0.40 -0.55 8.34 7.98 2dlaA1 PHE 19 HA 0.03 0.09 0.45 -0.75 4.62 4.44 2dlaA1 PHE 19 HB2 0.10 0.10 -0.08 -0.04 3.15 3.23 2dlaA1 PHE 19 HB3 0.14 -0.03 -0.01 -0.04 3.06 3.12 2dlaA1 PHE 19 HD2 -0.01 -0.00 0.00 -0.04 7.28 7.23 2dlaA1 PHE 19 HE2 0.03 0.04 -0.02 -0.04 7.38 7.38 2dlaA1 PHE 19 HZ 0.11 -0.06 -0.05 -0.04 7.32 7.29 2dlaA1 GLY 20 H 0.08 0.27 -0.97 -0.55 8.43 7.26 2dlaA1 GLY 20 HA2 0.04 0.04 0.25 -0.51 4.01 3.83 2dlaA1 GLY 20 HA3 0.08 0.02 0.73 -0.51 4.01 4.32 2dlaA1 SER 21 H 0.07 0.06 0.18 -0.55 8.46 8.22 2dlaA1 SER 21 HA 0.04 0.27 0.69 -0.75 4.49 4.74 2dlaA1 SER 21 HB2 0.03 0.00 0.21 -0.04 3.95 4.15 2dlaA1 SER 21 HB3 0.03 0.11 0.13 -0.04 3.93 4.16 2dlaA1 ILE 22 H 0.04 0.21 0.17 -0.55 8.25 8.12 2dlaA1 ILE 22 HA 0.08 0.17 0.38 -0.75 4.18 4.06 2dlaA1 ILE 22 HB 0.04 -0.03 0.08 -0.04 1.89 1.94 2dlaA1 ILE 22 HG12 0.02 0.07 0.02 -0.04 1.49 1.56 2dlaA1 ILE 22 HG13 0.03 -0.06 0.10 -0.04 1.21 1.25 2dlaA1 ILE 22 HG23 0.06 0.03 -0.05 -0.04 0.93 0.93 2dlaA1 ILE 22 HD13 0.06 0.02 0.01 -0.04 0.88 0.93 2dlaA1 ASN 23 H 0.04 0.01 -0.23 -0.55 8.53 7.80 2dlaA1 ASN 23 HA 0.00 0.18 0.47 -0.75 4.76 4.66 2dlaA1 ASN 23 HB2 0.02 -0.02 0.08 -0.04 2.88 2.92 2dlaA1 ASN 23 HB3 0.03 0.00 0.00 -0.04 2.79 2.78 2dlaA1 ASN 23 HD21 0.00 0.05 0.01 -0.04 7.03 7.05 2dlaA1 ASN 23 HD22 0.01 -0.03 0.01 -0.04 7.74 7.69 2dlaA1 ASP 24 H 0.07 -0.01 -0.18 -0.55 8.40 7.72 2dlaA1 ASP 24 HA 0.06 0.07 0.43 -0.75 4.63 4.44 2dlaA1 ASP 24 HB2 0.13 0.29 0.16 -0.04 2.71 3.25 2dlaA1 ASP 24 HB3 0.11 0.07 0.14 -0.04 2.70 2.98 2dlaA1 PHE 25 H 0.18 0.56 -0.27 -0.55 8.34 8.26 2dlaA1 PHE 25 HA -0.17 0.03 0.39 -0.75 4.62 4.12 2dlaA1 PHE 25 HB2 -0.13 0.12 -0.02 -0.04 3.15 3.08 2dlaA1 PHE 25 HB3 -0.15 0.04 0.07 -0.04 3.06 2.98 2dlaA1 PHE 25 HD2 -0.89 0.01 -0.02 -0.04 7.28 6.34 2dlaA1 PHE 25 HE2 -0.66 -0.01 -0.09 -0.04 7.38 6.57 2dlaA1 PHE 25 HZ -0.16 -0.06 -0.32 -0.04 7.32 6.74 2dlaA1 MET 26 H -0.02 0.40 -0.35 -0.55 8.47 7.95 2dlaA1 MET 26 HA -0.27 -0.00 0.36 -0.75 4.52 3.85 2dlaA1 MET 26 HB2 -0.06 0.33 0.30 -0.04 2.15 2.68 2dlaA1 MET 26 HB3 -0.06 0.03 0.02 -0.04 2.03 1.98 2dlaA1 MET 26 HG2 -0.24 -0.03 0.00 -0.04 2.63 2.32 2dlaA1 MET 26 HG3 -0.44 -0.05 0.06 -0.04 2.56 2.09 2dlaA1 MET 26 HE3 0.07 -0.02 -0.01 -0.04 2.10 2.11 2dlaA1 ASP 27 H -0.02 0.37 -0.36 -0.55 8.40 7.84 2dlaA1 ASP 27 HA 0.02 0.03 0.58 -0.75 4.63 4.51 2dlaA1 ASP 27 HB2 0.02 0.10 0.17 -0.04 2.71 2.96 2dlaA1 ASP 27 HB3 0.01 -0.06 0.03 -0.04 2.70 2.63 2dlaA1 ALA 28 H -0.08 0.40 -0.22 -0.55 8.40 7.96 2dlaA1 ALA 28 HA -0.02 0.02 0.48 -0.75 4.34 4.06 2dlaA1 ALA 28 HB3 0.09 0.02 0.10 -0.04 1.41 1.58 2dlaA1 ILE 29 H -0.37 0.44 -0.16 -0.55 8.25 7.61 2dlaA1 ILE 29 HA -0.28 -0.04 0.31 -0.75 4.18 3.42 2dlaA1 ILE 29 HB -0.21 0.15 0.08 -0.04 1.89 1.87 2dlaA1 ILE 29 HG12 -0.72 -0.12 -0.01 -0.04 1.49 0.60 2dlaA1 ILE 29 HG13 -1.16 0.31 0.01 -0.04 1.21 0.33 2dlaA1 ILE 29 HG23 -0.16 -0.04 -0.15 -0.04 0.93 0.53 2dlaA1 ILE 29 HD13 -0.56 0.00 -0.15 -0.04 0.88 0.12 2dlaA1 PRO 30 HA -1.28 0.09 0.48 -0.51 4.44 3.22 2dlaA1 PRO 30 HB2 -0.41 -0.03 0.04 -0.04 2.28 1.84 2dlaA1 PRO 30 HB3 -1.14 -0.12 0.12 -0.04 2.02 0.83 2dlaA1 PRO 30 HG2 -0.21 0.19 0.05 -0.04 2.03 2.02 2dlaA1 PRO 30 HG3 -0.17 -0.05 0.13 -0.04 2.03 1.89 2dlaA1 PRO 30 HD2 -0.23 0.02 -0.78 -0.04 3.68 2.66 2dlaA1 PRO 30 HD3 -0.37 0.14 0.09 -0.04 3.65 3.47 2dlaA1 LYS 31 H -0.21 0.43 -0.46 -0.55 8.42 7.62 2dlaA1 LYS 31 HA -0.10 0.06 0.63 -0.75 4.32 4.16 2dlaA1 LYS 31 HB2 -0.05 0.16 0.14 -0.04 1.87 2.08 2dlaA1 LYS 31 HB3 -0.03 -0.07 0.17 -0.04 1.79 1.82 2dlaA1 LYS 31 HG2 -0.05 -0.05 0.01 -0.04 1.46 1.33 2dlaA1 LYS 31 HG3 -0.08 0.03 -0.02 -0.04 1.46 1.34 2dlaA1 LYS 31 HD2 -0.01 -0.04 0.03 -0.04 1.69 1.62 2dlaA1 LYS 31 HD3 -0.02 -0.05 0.01 -0.04 1.68 1.58 2dlaA1 LYS 31 HE2 -0.03 0.26 -0.05 -0.04 2.99 3.13 2dlaA1 LYS 31 HE3 0.00 -0.00 0.03 -0.04 2.99 2.98 2dlaA1 ILE 32 H -0.17 0.37 -0.35 -0.55 8.25 7.55 2dlaA1 ILE 32 HA -0.01 0.14 0.95 -0.75 4.18 4.51 2dlaA1 ILE 32 HB -0.05 0.07 0.08 -0.04 1.89 1.94 2dlaA1 ILE 32 HG12 0.07 -0.03 -0.13 -0.04 1.49 1.37 2dlaA1 ILE 32 HG13 -0.00 0.17 -0.40 -0.04 1.21 0.94 2dlaA1 ILE 32 HG23 0.05 -0.04 -0.13 -0.04 0.93 0.77 2dlaA1 ILE 32 HD13 0.16 -0.04 -0.18 -0.04 0.88 0.77 2dlaA1 VAL 33 H -0.15 0.51 0.21 -0.55 8.24 8.27 2dlaA1 VAL 33 HA 0.00 0.12 0.93 -0.75 4.13 4.43 2dlaA1 VAL 33 HB 0.07 -0.04 0.03 -0.04 2.12 2.14 2dlaA1 VAL 33 HG13 0.05 -0.01 -0.15 -0.04 0.97 0.82 2dlaA1 VAL 33 HG23 -0.01 0.04 -0.11 -0.04 0.95 0.83 2dlaA1 SER 34 H 0.04 0.05 0.13 -0.55 8.46 8.13 2dlaA1 SER 34 HA 0.08 0.29 0.69 -0.75 4.49 4.79 2dlaA1 SER 34 HB2 0.05 0.01 0.17 -0.04 3.95 4.14 2dlaA1 SER 34 HB3 0.03 0.14 0.08 -0.04 3.93 4.13 2dlaA1 VAL 35 H 0.10 0.19 0.18 -0.55 8.24 8.16 2dlaA1 VAL 35 HA 0.05 0.18 0.57 -0.75 4.13 4.18 2dlaA1 VAL 35 HB 0.01 -0.01 0.12 -0.04 2.12 2.20 2dlaA1 VAL 35 HG13 -0.08 0.02 -0.12 -0.04 0.97 0.74 2dlaA1 VAL 35 HG23 -0.04 0.03 0.01 -0.04 0.95 0.91 2dlaA1 ASP 36 H 0.04 0.13 0.06 -0.55 8.40 8.08 2dlaA1 ASP 36 HA 0.02 0.10 0.33 -0.75 4.63 4.33 2dlaA1 ASP 36 HB2 0.03 0.00 0.02 -0.04 2.71 2.72 2dlaA1 ASP 36 HB3 0.02 0.08 0.04 -0.04 2.70 2.81 2dlaA1 ASP 37 H 0.05 -0.04 -0.77 -0.55 8.40 7.09 2dlaA1 ASP 37 HA 0.04 0.13 0.40 -0.75 4.63 4.45 2dlaA1 ASP 37 HB2 0.07 0.12 0.04 -0.04 2.71 2.90 2dlaA1 ASP 37 HB3 0.06 0.09 -0.07 -0.04 2.70 2.75 2dlaA1 VAL 38 H 0.07 0.28 -0.14 -0.55 8.24 7.91 2dlaA1 VAL 38 HA 0.10 0.07 0.44 -0.75 4.13 3.98 2dlaA1 VAL 38 HB 0.02 0.04 0.18 -0.04 2.12 2.33 2dlaA1 VAL 38 HG13 0.03 0.00 -0.10 -0.04 0.97 0.86 2dlaA1 VAL 38 HG23 0.15 0.06 0.07 -0.04 0.95 1.19 2dlaA1 ILE 39 H 0.01 0.57 -0.04 -0.55 8.25 8.24 2dlaA1 ILE 39 HA -0.07 0.02 0.38 -0.75 4.18 3.76 2dlaA1 ILE 39 HB -0.01 0.04 0.04 -0.04 1.89 1.92 2dlaA1 ILE 39 HG12 -0.00 0.02 -0.10 -0.04 1.49 1.36 2dlaA1 ILE 39 HG13 -0.05 -0.01 -0.10 -0.04 1.21 1.01 2dlaA1 ILE 39 HG23 -0.05 0.00 -0.16 -0.04 0.93 0.68 2dlaA1 ILE 39 HD13 -0.04 0.02 -0.05 -0.04 0.88 0.77 2dlaA1 GLU 40 H 0.04 0.24 -0.79 -0.55 8.60 7.54 2dlaA1 GLU 40 HA 0.05 -0.03 0.31 -0.75 4.29 3.86 2dlaA1 GLU 40 HB2 0.08 0.19 0.24 -0.04 2.09 2.55 2dlaA1 GLU 40 HB3 0.18 0.00 -0.05 -0.04 1.99 2.08 2dlaA1 GLU 40 HG2 0.04 -0.00 0.05 -0.04 2.34 2.39 2dlaA1 GLU 40 HG3 0.03 -0.05 0.02 -0.04 2.34 2.29 2dlaA1 ARG 41 H 0.10 0.37 -0.38 -0.55 8.46 8.00 2dlaA1 ARG 41 HA -0.16 0.06 0.34 -0.75 4.34 3.83 2dlaA1 ARG 41 HB2 0.15 0.00 0.11 -0.04 1.90 2.12 2dlaA1 ARG 41 HB3 0.00 0.11 0.08 -0.04 1.80 1.95 2dlaA1 ARG 41 HG2 -0.22 -0.04 -0.14 -0.04 1.67 1.23 2dlaA1 ARG 41 HG3 -0.41 0.01 -0.02 -0.04 1.67 1.21 2dlaA1 ARG 41 HD2 0.14 -0.02 -0.07 -0.04 3.22 3.23 2dlaA1 ARG 41 HD3 0.09 0.02 -0.11 -0.04 3.22 3.18 2dlaA1 ILE 42 H -0.10 0.29 -0.22 -0.55 8.25 7.67 2dlaA1 ILE 42 HA -0.14 0.07 0.51 -0.75 4.18 3.86 2dlaA1 ILE 42 HB -0.26 0.08 0.14 -0.04 1.89 1.82 2dlaA1 ILE 42 HG12 -0.06 -0.00 -0.07 -0.04 1.49 1.32 2dlaA1 ILE 42 HG13 -0.06 0.04 -0.04 -0.04 1.21 1.11 2dlaA1 ILE 42 HG23 -0.57 -0.02 -0.17 -0.04 0.93 0.13 2dlaA1 ILE 42 HD13 -0.05 -0.01 -0.04 -0.04 0.88 0.74 2dlaA1 ARG 43 H -0.21 0.53 -0.14 -0.55 8.46 8.08 2dlaA1 ARG 43 HA -0.32 0.01 0.37 -0.75 4.34 3.65 2dlaA1 ARG 43 HB2 0.00 0.12 0.01 -0.04 1.90 1.99 2dlaA1 ARG 43 HB3 0.09 -0.08 0.13 -0.04 1.80 1.90 2dlaA1 ARG 43 HG2 -0.35 -0.08 0.01 -0.04 1.67 1.21 2dlaA1 ARG 43 HG3 -0.14 0.43 0.05 -0.04 1.67 1.97 2dlaA1 ARG 43 HD2 0.03 -0.04 -0.11 -0.04 3.22 3.07 2dlaA1 ARG 43 HD3 0.05 0.01 -0.03 -0.04 3.22 3.21 2dlaA1 VAL 44 H -0.10 0.28 -1.00 -0.55 8.24 6.87 2dlaA1 VAL 44 HA 0.01 0.03 0.30 -0.75 4.13 3.73 2dlaA1 VAL 44 HB -0.13 0.07 0.00 -0.04 2.12 2.02 2dlaA1 VAL 44 HG13 -0.07 -0.03 -0.12 -0.04 0.97 0.71 2dlaA1 VAL 44 HG23 -0.24 0.01 -0.09 -0.04 0.95 0.59 2dlaA1 VAL 45 H -0.00 0.41 -0.29 -0.55 8.24 7.81 2dlaA1 VAL 45 HA 0.04 0.06 0.29 -0.75 4.13 3.77 2dlaA1 VAL 45 HB 0.18 0.01 0.01 -0.04 2.12 2.28 2dlaA1 VAL 45 HG13 0.10 -0.01 -0.06 -0.04 0.97 0.96 2dlaA1 VAL 45 HG23 0.05 0.01 0.01 -0.04 0.95 0.98 2dlaA1 LYS 46 H 0.12 0.33 -0.55 -0.55 8.42 7.77 2dlaA1 LYS 46 HA 0.08 0.13 0.70 -0.75 4.32 4.47 2dlaA1 LYS 46 HB2 0.19 0.15 0.17 -0.04 1.87 2.35 2dlaA1 LYS 46 HB3 0.10 -0.04 -0.00 -0.04 1.79 1.81 2dlaA1 LYS 46 HG2 0.06 0.02 -0.01 -0.04 1.46 1.49 2dlaA1 LYS 46 HG3 0.26 -0.04 -0.08 -0.04 1.46 1.56 2dlaA1 LYS 46 HD2 0.24 -0.02 -0.01 -0.04 1.69 1.87 2dlaA1 LYS 46 HD3 0.08 -0.01 -0.02 -0.04 1.68 1.70 2dlaA1 LYS 46 HE2 -0.07 0.00 -0.07 -0.04 2.99 2.82 2dlaA1 LYS 46 HE3 -0.05 0.02 -0.03 -0.04 2.99 2.89 2dlaA1 ASN 47 H 0.07 0.31 0.08 -0.55 8.53 8.45 2dlaA1 ASN 47 HA 0.04 0.15 0.87 -0.75 4.76 5.07 2dlaA1 ASN 47 HB2 0.05 0.05 0.04 -0.04 2.88 2.98 2dlaA1 ASN 47 HB3 0.06 0.03 0.16 -0.04 2.79 2.99 2dlaA1 ASN 47 HD21 0.03 0.02 -0.05 -0.04 7.03 6.98 2dlaA1 ASN 47 HD22 0.04 0.06 -0.04 -0.04 7.74 7.76 2dlaA1 GLU 48 H 0.03 0.25 0.15 -0.55 8.60 8.49 2dlaA1 GLU 48 HA 0.02 0.18 0.33 -0.75 4.29 4.06 2dlaA1 GLU 48 HB2 0.02 -0.03 0.02 -0.04 2.09 2.06 2dlaA1 GLU 48 HB3 0.02 0.03 0.08 -0.04 1.99 2.08 2dlaA1 GLU 48 HG2 0.02 0.11 0.06 -0.04 2.34 2.49 2dlaA1 GLU 48 HG3 0.02 -0.03 0.18 -0.04 2.34 2.47 2dlaA1 LYS 49 H 0.03 0.07 -0.33 -0.55 8.42 7.64 2dlaA1 LYS 49 HA 0.03 0.07 0.38 -0.75 4.32 4.04 2dlaA1 LYS 49 HB2 0.03 0.01 -0.01 -0.04 1.87 1.85 2dlaA1 LYS 49 HB3 0.03 0.02 0.07 -0.04 1.79 1.86 2dlaA1 LYS 49 HG2 0.02 0.03 0.01 -0.04 1.46 1.48 2dlaA1 LYS 49 HG3 0.02 -0.05 0.02 -0.04 1.46 1.41 2dlaA1 LYS 49 HD2 0.02 0.00 -0.00 -0.04 1.69 1.67 2dlaA1 LYS 49 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 2dlaA1 LYS 49 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 2dlaA1 LYS 49 HE3 0.01 -0.01 0.00 -0.04 2.99 2.96 2dlaA1 LEU 50 H 0.05 0.70 -0.43 -0.55 8.37 8.15 2dlaA1 LEU 50 HA 0.09 0.02 0.43 -0.75 4.35 4.14 2dlaA1 LEU 50 HB2 0.07 0.37 0.14 -0.04 1.64 2.18 2dlaA1 LEU 50 HB3 0.14 0.01 -0.12 -0.04 1.64 1.62 2dlaA1 LEU 50 HG 0.07 -0.08 -0.02 -0.04 1.64 1.57 2dlaA1 LEU 50 HD13 0.07 0.07 -0.29 -0.04 0.93 0.74 2dlaA1 LEU 50 HD23 0.13 -0.00 0.00 -0.04 0.89 0.98 2dlaA1 ILE 51 H 0.07 0.43 -0.18 -0.55 8.25 8.03 2dlaA1 ILE 51 HA 0.10 0.04 0.32 -0.75 4.18 3.89 2dlaA1 ILE 51 HB 0.04 0.01 0.12 -0.04 1.89 2.02 2dlaA1 ILE 51 HG12 -0.02 -0.05 -0.01 -0.04 1.49 1.38 2dlaA1 ILE 51 HG13 0.02 0.09 0.17 -0.04 1.21 1.45 2dlaA1 ILE 51 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.72 2dlaA1 ILE 51 HD13 0.00 -0.01 0.02 -0.04 0.88 0.86 2dlaA1 ASP 52 H 0.06 0.21 -0.20 -0.55 8.40 7.93 2dlaA1 ASP 52 HA 0.05 0.03 0.31 -0.75 4.63 4.27 2dlaA1 ASP 52 HB2 0.03 0.03 0.11 -0.04 2.71 2.83 2dlaA1 ASP 52 HB3 0.02 0.03 0.01 -0.04 2.70 2.71 2dlaA1 LYS 53 H 0.02 0.24 -0.16 -0.55 8.42 7.96 2dlaA1 LYS 53 HA -0.07 0.01 0.35 -0.75 4.32 3.86 2dlaA1 LYS 53 HB2 -0.21 -0.04 0.10 -0.04 1.87 1.68 2dlaA1 LYS 53 HB3 -0.09 -0.04 0.10 -0.04 1.79 1.72 2dlaA1 LYS 53 HG2 -0.06 0.24 0.04 -0.04 1.46 1.64 2dlaA1 LYS 53 HG3 -0.77 0.06 -0.27 -0.04 1.46 0.43 2dlaA1 LYS 53 HD2 -0.40 0.01 -0.07 -0.04 1.69 1.19 2dlaA1 LYS 53 HD3 -0.43 -0.05 -0.06 -0.04 1.68 1.09 2dlaA1 LYS 53 HE2 -0.09 -0.05 -0.01 -0.04 2.99 2.79 2dlaA1 LYS 53 HE3 -0.10 -0.03 0.01 -0.04 2.99 2.83 2dlaA1 PHE 54 H 0.19 0.42 -0.63 -0.55 8.34 7.76 2dlaA1 PHE 54 HA -0.03 0.09 0.67 -0.75 4.62 4.60 2dlaA1 PHE 54 HB2 -0.05 0.25 0.11 -0.04 3.15 3.42 2dlaA1 PHE 54 HB3 -0.08 -0.08 -0.04 -0.04 3.06 2.82 2dlaA1 PHE 54 HD2 -0.04 0.10 -0.02 -0.04 7.28 7.28 2dlaA1 PHE 54 HE2 -0.01 -0.01 -0.10 -0.04 7.38 7.21 2dlaA1 PHE 54 HZ -0.01 -0.06 -0.37 -0.04 7.32 6.84 2dlaA1 LEU 55 H 0.09 0.30 0.03 -0.55 8.37 8.25 2dlaA1 LEU 55 HA 0.02 0.00 0.30 -0.75 4.35 3.92 2dlaA1 LEU 55 HB2 0.02 0.05 0.08 -0.04 1.64 1.75 2dlaA1 LEU 55 HB3 0.01 -0.03 0.01 -0.04 1.64 1.60 2dlaA1 LEU 55 HG 0.05 0.04 0.06 -0.04 1.64 1.74 2dlaA1 LEU 55 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 2dlaA1 LEU 55 HD23 0.01 0.00 -0.11 -0.04 0.89 0.75 2dlaA1 ASP 56 H 0.01 0.23 -0.57 -0.55 8.40 7.51 2dlaA1 ASP 56 HA 0.01 0.10 0.85 -0.75 4.63 4.84 2dlaA1 ASP 56 HB2 0.00 -0.06 -0.00 -0.04 2.71 2.60 2dlaA1 ASP 56 HB3 0.00 0.01 -0.11 -0.04 2.70 2.56 2dlaA1 GLN 57 H 0.02 0.29 0.15 -0.55 8.47 8.39 2dlaA1 GLN 57 HA -0.01 0.08 0.67 -0.75 4.36 4.35 2dlaA1 GLN 57 HB2 -0.03 0.06 0.11 -0.04 2.15 2.25 2dlaA1 GLN 57 HB3 0.04 0.20 -0.17 -0.04 2.02 2.05 2dlaA1 GLN 57 HG2 0.07 -0.06 -0.30 -0.04 2.40 2.06 2dlaA1 GLN 57 HG3 0.05 -0.08 -0.10 -0.04 2.39 2.21 2dlaA1 GLN 57 HE21 0.28 -0.01 -0.10 -0.04 6.97 7.10 2dlaA1 GLN 57 HE22 0.03 -0.00 -0.07 -0.04 7.69 7.60 2dlaA1 ASP 58 H 0.02 0.15 0.15 -0.55 8.40 8.16 2dlaA1 ASP 58 HA 0.03 0.12 0.48 -0.75 4.63 4.50 2dlaA1 ASP 58 HB2 0.03 0.12 0.17 -0.04 2.71 2.98 2dlaA1 ASP 58 HB3 0.04 -0.08 0.14 -0.04 2.70 2.76 2dlaA1 ASN 59 H 0.05 0.21 0.24 -0.55 8.53 8.48 2dlaA1 ASN 59 HA 0.08 0.12 0.47 -0.75 4.76 4.67 2dlaA1 ASN 59 HB2 0.05 0.00 0.09 -0.04 2.88 2.98 2dlaA1 ASN 59 HB3 0.06 0.00 -0.02 -0.04 2.79 2.79 2dlaA1 ASN 59 HD21 0.03 0.03 -0.42 -0.04 7.03 6.62 2dlaA1 ASN 59 HD22 0.03 -0.01 -0.11 -0.04 7.74 7.61 2dlaA1 VAL 60 H 0.08 0.11 -0.11 -0.55 8.24 7.78 2dlaA1 VAL 60 HA 0.13 0.11 0.40 -0.75 4.13 4.01 2dlaA1 VAL 60 HB 0.12 -0.03 0.03 -0.04 2.12 2.20 2dlaA1 VAL 60 HG13 0.26 0.03 -0.15 -0.04 0.97 1.08 2dlaA1 VAL 60 HG23 0.15 0.02 0.00 -0.04 0.95 1.08 2dlaA1 MET 61 H 0.09 0.06 -0.37 -0.55 8.47 7.71 2dlaA1 MET 61 HA 0.10 0.09 0.37 -0.75 4.52 4.33 2dlaA1 MET 61 HB2 0.07 0.16 0.06 -0.04 2.15 2.40 2dlaA1 MET 61 HB3 0.07 0.03 -0.02 -0.04 2.03 2.06 2dlaA1 MET 61 HG2 0.06 -0.11 0.03 -0.04 2.63 2.56 2dlaA1 MET 61 HG3 0.03 0.03 0.04 -0.04 2.56 2.62 2dlaA1 MET 61 HE3 0.03 0.03 0.00 -0.04 2.10 2.13 2dlaA1 ASP 62 H 0.11 0.39 -0.28 -0.55 8.40 8.07 2dlaA1 ASP 62 HA 0.16 0.05 0.35 -0.75 4.63 4.43 2dlaA1 ASP 62 HB2 0.10 0.11 0.04 -0.04 2.71 2.92 2dlaA1 ASP 62 HB3 0.13 0.08 0.19 -0.04 2.70 3.05 2dlaA1 LEU 63 H 0.17 0.69 0.02 -0.55 8.37 8.70 2dlaA1 LEU 63 HA 0.40 -0.01 0.39 -0.75 4.35 4.37 2dlaA1 LEU 63 HB2 0.15 0.04 0.09 -0.04 1.64 1.89 2dlaA1 LEU 63 HB3 0.15 0.01 -0.01 -0.04 1.64 1.74 2dlaA1 LEU 63 HG 0.11 0.17 0.07 -0.04 1.64 1.94 2dlaA1 LEU 63 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.78 2dlaA1 LEU 63 HD23 0.15 -0.01 0.02 -0.04 0.89 1.00 2dlaA1 ALA 64 H 0.23 0.57 -0.33 -0.55 8.40 8.32 2dlaA1 ALA 64 HA 0.18 0.00 0.31 -0.75 4.34 4.08 2dlaA1 ALA 64 HB3 0.09 0.02 0.05 -0.04 1.41 1.53 2dlaA1 GLN 65 H 0.18 0.76 -0.06 -0.55 8.47 8.80 2dlaA1 GLN 65 HA 0.15 -0.04 0.40 -0.75 4.36 4.11 2dlaA1 GLN 65 HB2 0.20 0.11 0.18 -0.04 2.15 2.60 2dlaA1 GLN 65 HB3 0.17 -0.07 -0.01 -0.04 2.02 2.07 2dlaA1 GLN 65 HG2 0.13 -0.13 -0.07 -0.04 2.40 2.30 2dlaA1 GLN 65 HG3 0.13 0.16 0.05 -0.04 2.39 2.69 2dlaA1 GLN 65 HE21 0.60 0.02 -0.07 -0.04 6.97 7.48 2dlaA1 GLN 65 HE22 0.26 -0.04 -0.04 -0.04 7.69 7.83 2dlaA1 PHE 66 H 0.36 0.87 -0.08 -0.55 8.34 8.93 2dlaA1 PHE 66 HA 0.10 -0.02 0.40 -0.75 4.62 4.35 2dlaA1 PHE 66 HB2 0.20 0.03 0.06 -0.04 3.15 3.41 2dlaA1 PHE 66 HB3 0.22 0.05 0.19 -0.04 3.06 3.48 2dlaA1 PHE 66 HD2 0.06 0.02 -0.03 -0.04 7.28 7.29 2dlaA1 PHE 66 HE2 -0.25 0.03 -0.12 -0.04 7.38 7.00 2dlaA1 PHE 66 HZ 0.08 -0.00 -0.12 -0.04 7.32 7.24 2dlaA1 TYR 67 H 0.49 0.96 0.10 -0.55 8.29 9.29 2dlaA1 TYR 67 HA -0.23 -0.06 0.31 -0.75 4.56 3.83 2dlaA1 TYR 67 HB2 0.24 0.17 0.05 -0.04 3.06 3.48 2dlaA1 TYR 67 HB3 0.03 -0.04 0.04 -0.04 2.98 2.98 2dlaA1 TYR 67 HD2 0.18 0.04 0.03 -0.04 7.15 7.37 2dlaA1 TYR 67 HE2 0.05 0.04 -0.04 -0.04 6.85 6.87 2dlaA1 ALA 68 H 0.14 0.34 -1.00 -0.55 8.40 7.33 2dlaA1 ALA 68 HA 0.51 0.03 0.56 -0.75 4.34 4.68 2dlaA1 ALA 68 HB3 0.21 0.06 0.11 -0.04 1.41 1.75 2dlaA1 LEU 69 H 0.02 0.58 0.17 -0.55 8.37 8.60 2dlaA1 LEU 69 HA -0.02 -0.05 0.35 -0.75 4.35 3.87 2dlaA1 LEU 69 HB2 -0.11 0.17 0.21 -0.04 1.64 1.87 2dlaA1 LEU 69 HB3 -0.04 -0.07 0.00 -0.04 1.64 1.49 2dlaA1 LEU 69 HG 0.04 0.11 0.11 -0.04 1.64 1.86 2dlaA1 LEU 69 HD13 0.08 -0.01 -0.03 -0.04 0.93 0.94 2dlaA1 LEU 69 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 2dlaA1 LEU 70 H -0.32 0.50 -0.19 -0.55 8.37 7.81 2dlaA1 LEU 70 HA -0.22 0.03 0.30 -0.75 4.35 3.70 2dlaA1 LEU 70 HB2 -0.46 0.03 -0.01 -0.04 1.64 1.17 2dlaA1 LEU 70 HB3 -0.30 0.02 -0.15 -0.04 1.64 1.16 2dlaA1 LEU 70 HG -1.30 0.03 -0.13 -0.04 1.64 0.20 2dlaA1 LEU 70 HD13 -0.72 -0.01 -0.13 -0.04 0.93 0.03 2dlaA1 LEU 70 HD23 -0.27 -0.01 -0.04 -0.04 0.89 0.53 2dlaA1 GLY 71 H -0.05 0.41 -0.39 -0.55 8.43 7.86 2dlaA1 GLY 71 HA2 -0.29 0.04 0.47 -0.51 4.01 3.73 2dlaA1 GLY 71 HA3 -0.40 0.08 0.34 -0.51 4.01 3.52 2dlaA1 ALA 72 H 0.03 0.56 -0.17 -0.55 8.40 8.28 2dlaA1 ALA 72 HA -0.03 0.10 0.43 -0.75 4.34 4.10 2dlaA1 ALA 72 HB3 -0.03 -0.02 0.05 -0.04 1.41 1.37 2dlaA1 LEU 73 H -0.11 0.37 -0.65 -0.55 8.37 7.44 2dlaA1 LEU 73 HA -0.02 0.06 0.61 -0.75 4.35 4.24 2dlaA1 LEU 73 HB2 -0.09 0.22 0.03 -0.04 1.64 1.76 2dlaA1 LEU 73 HB3 -0.03 -0.08 -0.10 -0.04 1.64 1.39 2dlaA1 LEU 73 HG -0.05 0.24 -0.12 -0.04 1.64 1.67 2dlaA1 LEU 73 HD13 -0.03 -0.01 -0.16 -0.04 0.93 0.69 2dlaA1 LEU 73 HD23 0.01 -0.00 -0.24 -0.04 0.89 0.61 2dlaA1 SER 74 H -0.24 0.41 -0.24 -0.55 8.46 7.84 2dlaA1 SER 74 HA -0.03 0.09 0.37 -0.75 4.49 4.16 2dlaA1 SER 74 HB2 -0.13 -0.06 -0.07 -0.04 3.95 3.65 2dlaA1 SER 74 HB3 -0.20 -0.01 0.06 -0.04 3.93 3.74 2dlaA1 TYR 75 H -0.10 0.11 -0.81 -0.55 8.29 6.94 2dlaA1 TYR 75 HA 0.04 0.15 0.69 -0.75 4.56 4.68 2dlaA1 TYR 75 HB2 0.01 0.12 -0.01 -0.04 3.06 3.14 2dlaA1 TYR 75 HB3 0.01 -0.06 0.08 -0.04 2.98 2.97 2dlaA1 TYR 75 HD2 -0.00 0.02 -0.13 -0.04 7.15 7.00 2dlaA1 TYR 75 HE2 -0.00 -0.05 -0.09 -0.04 6.85 6.66 2dlaA1 SER 76 H 0.07 0.45 -0.29 -0.55 8.46 8.15 2dlaA1 SER 76 HA 0.08 0.08 0.53 -0.75 4.49 4.43 2dlaA1 SER 76 HB2 0.09 0.09 -0.26 -0.04 3.95 3.83 2dlaA1 SER 76 HB3 0.06 -0.06 0.16 -0.04 3.93 4.05 2dlaA1 PRO 77 HA 0.01 0.08 0.39 -0.51 4.44 4.41 2dlaA1 PRO 77 HB2 -0.03 -0.03 -0.00 -0.04 2.28 2.18 2dlaA1 PRO 77 HB3 -0.04 0.01 0.08 -0.04 2.02 2.03 2dlaA1 PRO 77 HG2 0.04 0.04 -0.01 -0.04 2.03 2.06 2dlaA1 PRO 77 HG3 0.04 0.20 0.02 -0.04 2.03 2.25 2dlaA1 PRO 77 HD2 0.07 0.05 -0.00 -0.04 3.68 3.75 2dlaA1 PRO 77 HD3 0.10 0.14 -0.37 -0.04 3.65 3.48 2dlaA1 TYR 78 H 0.13 0.00 -0.35 -0.55 8.29 7.52 2dlaA1 TYR 78 HA -0.02 0.34 1.24 -0.75 4.56 5.37 2dlaA1 TYR 78 HB2 -0.02 0.02 -0.16 -0.04 3.06 2.86 2dlaA1 TYR 78 HB3 -0.01 -0.09 0.04 -0.04 2.98 2.88 2dlaA1 TYR 78 HD2 -0.02 0.01 0.05 -0.04 7.15 7.15 2dlaA1 TYR 78 HE2 -0.02 -0.00 -0.02 -0.04 6.85 6.77 2dlaA1 GLY 79 H 0.09 0.05 0.11 -0.55 8.43 8.13 2dlaA1 GLY 79 HA2 -0.06 0.14 0.31 -0.51 4.01 3.89 2dlaA1 GLY 79 HA3 -0.01 0.00 0.45 -0.51 4.01 3.94 2dlaA1 ILE 80 H -0.01 0.20 0.16 -0.55 8.25 8.06 2dlaA1 ILE 80 HA 0.09 0.13 0.46 -0.75 4.18 4.11 2dlaA1 ILE 80 HB 0.16 0.02 0.06 -0.04 1.89 2.10 2dlaA1 ILE 80 HG12 -0.06 -0.05 0.16 -0.04 1.49 1.51 2dlaA1 ILE 80 HG13 0.01 -0.01 -0.01 -0.04 1.21 1.15 2dlaA1 ILE 80 HG23 0.20 0.03 0.05 -0.04 0.93 1.17 2dlaA1 ILE 80 HD13 -0.20 0.03 -0.00 -0.04 0.88 0.66 2dlaA1 GLU 81 H 0.05 0.06 -0.52 -0.55 8.60 7.64 2dlaA1 GLU 81 HA 0.08 0.08 0.49 -0.75 4.29 4.19 2dlaA1 GLU 81 HB2 0.04 0.12 0.05 -0.04 2.09 2.26 2dlaA1 GLU 81 HB3 0.04 0.07 -0.03 -0.04 1.99 2.03 2dlaA1 GLU 81 HG2 0.04 0.07 -0.02 -0.04 2.34 2.40 2dlaA1 GLU 81 HG3 0.05 -0.06 -0.09 -0.04 2.34 2.20 2dlaA1 LEU 82 H 0.06 0.23 -0.26 -0.55 8.37 7.86 2dlaA1 LEU 82 HA 0.02 0.05 0.34 -0.75 4.35 4.00 2dlaA1 LEU 82 HB2 0.04 -0.01 -0.16 -0.04 1.64 1.46 2dlaA1 LEU 82 HB3 0.09 0.31 -0.11 -0.04 1.64 1.88 2dlaA1 LEU 82 HG 0.02 -0.05 -0.23 -0.04 1.64 1.34 2dlaA1 LEU 82 HD13 -0.04 -0.03 -0.04 -0.04 0.93 0.78 2dlaA1 LEU 82 HD23 -0.01 0.11 0.03 -0.04 0.89 0.98 2dlaA1 GLU 83 H 0.08 0.18 -0.36 -0.55 8.60 7.95 2dlaA1 GLU 83 HA 0.08 0.08 0.41 -0.75 4.29 4.10 2dlaA1 GLU 83 HB2 0.09 0.02 0.12 -0.04 2.09 2.28 2dlaA1 GLU 83 HB3 0.11 0.04 0.04 -0.04 1.99 2.14 2dlaA1 GLU 83 HG2 0.09 -0.01 -0.00 -0.04 2.34 2.37 2dlaA1 GLU 83 HG3 0.08 0.04 0.01 -0.04 2.34 2.43 2dlaA1 LEU 84 H 0.10 0.79 -0.10 -0.55 8.37 8.62 2dlaA1 LEU 84 HA 0.11 0.01 0.46 -0.75 4.35 4.18 2dlaA1 LEU 84 HB2 0.11 0.09 0.25 -0.04 1.64 2.05 2dlaA1 LEU 84 HB3 0.10 -0.05 -0.02 -0.04 1.64 1.62 2dlaA1 LEU 84 HG 0.20 0.00 0.07 -0.04 1.64 1.86 2dlaA1 LEU 84 HD13 0.29 -0.03 -0.04 -0.04 0.93 1.11 2dlaA1 LEU 84 HD23 0.28 -0.01 -0.00 -0.04 0.89 1.12 2dlaA1 VAL 85 H 0.07 0.67 -0.08 -0.55 8.24 8.34 2dlaA1 VAL 85 HA 0.07 -0.03 0.34 -0.75 4.13 3.76 2dlaA1 VAL 85 HB 0.04 0.10 0.06 -0.04 2.12 2.29 2dlaA1 VAL 85 HG13 0.06 -0.01 -0.22 -0.04 0.97 0.75 2dlaA1 VAL 85 HG23 0.01 0.03 -0.03 -0.04 0.95 0.91 2dlaA1 LYS 86 H 0.10 0.43 -0.39 -0.55 8.42 8.01 2dlaA1 LYS 86 HA 0.34 -0.02 0.35 -0.75 4.32 4.23 2dlaA1 LYS 86 HB2 0.10 0.19 0.16 -0.04 1.87 2.27 2dlaA1 LYS 86 HB3 0.14 -0.05 -0.03 -0.04 1.79 1.80 2dlaA1 LYS 86 HG2 -0.02 -0.10 0.02 -0.04 1.46 1.32 2dlaA1 LYS 86 HG3 0.02 0.05 0.04 -0.04 1.46 1.53 2dlaA1 LYS 86 HD2 0.03 0.07 -0.02 -0.04 1.69 1.72 2dlaA1 LYS 86 HD3 0.01 -0.06 0.01 -0.04 1.68 1.61 2dlaA1 LYS 86 HE2 -0.11 0.01 0.10 -0.04 2.99 2.95 2dlaA1 LYS 86 HE3 -0.07 -0.01 -0.02 -0.04 2.99 2.84 2dlaA1 LYS 87 H 0.12 0.52 -0.08 -0.55 8.42 8.43 2dlaA1 LYS 87 HA 0.10 -0.00 0.36 -0.75 4.32 4.02 2dlaA1 LYS 87 HB2 0.09 0.11 0.15 -0.04 1.87 2.18 2dlaA1 LYS 87 HB3 0.08 0.01 0.17 -0.04 1.79 2.02 2dlaA1 LYS 87 HG2 0.06 -0.01 -0.12 -0.04 1.46 1.35 2dlaA1 LYS 87 HG3 0.06 -0.03 0.03 -0.04 1.46 1.48 2dlaA1 LYS 87 HD2 0.07 -0.00 -0.01 -0.04 1.69 1.70 2dlaA1 LYS 87 HD3 0.07 -0.01 -0.01 -0.04 1.68 1.69 2dlaA1 LYS 87 HE2 0.04 0.03 -0.01 -0.04 2.99 3.01 2dlaA1 LYS 87 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 2dlaA1 ALA 88 H 0.07 0.73 -0.01 -0.55 8.40 8.64 2dlaA1 ALA 88 HA -0.02 0.00 0.37 -0.75 4.34 3.94 2dlaA1 ALA 88 HB3 -0.03 0.05 0.11 -0.04 1.41 1.50 2dlaA1 ASN 89 H 0.15 0.56 -0.07 -0.55 8.53 8.63 2dlaA1 ASN 89 HA -0.10 0.01 0.42 -0.75 4.76 4.34 2dlaA1 ASN 89 HB2 0.54 0.20 0.12 -0.04 2.88 3.70 2dlaA1 ASN 89 HB3 0.49 -0.08 -0.04 -0.04 2.79 3.12 2dlaA1 ASN 89 HD21 0.30 -0.08 -0.00 -0.04 7.03 7.21 2dlaA1 ASN 89 HD22 0.32 0.51 0.13 -0.04 7.74 8.66 2dlaA1 LEU 90 H 0.16 0.66 -0.23 -0.55 8.37 8.41 2dlaA1 LEU 90 HA -0.12 -0.06 0.39 -0.75 4.35 3.81 2dlaA1 LEU 90 HB2 0.18 0.38 0.16 -0.04 1.64 2.33 2dlaA1 LEU 90 HB3 0.09 0.07 0.07 -0.04 1.64 1.83 2dlaA1 LEU 90 HG 0.11 -0.07 0.02 -0.04 1.64 1.66 2dlaA1 LEU 90 HD13 0.03 -0.03 0.06 -0.04 0.93 0.95 2dlaA1 LEU 90 HD23 0.10 -0.01 -0.04 -0.04 0.89 0.90 2dlaA1 ILE 91 H 0.01 0.50 -0.34 -0.55 8.25 7.87 2dlaA1 ILE 91 HA 0.01 -0.01 0.47 -0.75 4.18 3.89 2dlaA1 ILE 91 HB -0.05 0.19 0.15 -0.04 1.89 2.13 2dlaA1 ILE 91 HG12 0.01 -0.08 -0.01 -0.04 1.49 1.37 2dlaA1 ILE 91 HG13 0.02 0.19 0.05 -0.04 1.21 1.44 2dlaA1 ILE 91 HG23 -0.03 -0.02 -0.20 -0.04 0.93 0.64 2dlaA1 ILE 91 HD13 0.01 -0.02 -0.11 -0.04 0.88 0.72 2dlaA1 ILE 92 H -0.16 0.51 0.03 -0.55 8.25 8.08 2dlaA1 ILE 92 HA -0.17 0.00 0.39 -0.75 4.18 3.65 2dlaA1 ILE 92 HB -0.47 0.03 0.16 -0.04 1.89 1.57 2dlaA1 ILE 92 HG12 -0.46 -0.04 0.03 -0.04 1.49 0.97 2dlaA1 ILE 92 HG13 -0.33 0.20 0.08 -0.04 1.21 1.12 2dlaA1 ILE 92 HG23 -0.39 -0.01 -0.14 -0.04 0.93 0.34 2dlaA1 ILE 92 HD13 -0.87 -0.01 -0.04 -0.04 0.88 -0.07 2dlaA1 TYR 93 H -0.14 0.74 -0.17 -0.55 8.29 8.17 2dlaA1 TYR 93 HA -0.13 0.09 0.50 -0.75 4.56 4.27 2dlaA1 TYR 93 HB2 -0.12 0.04 0.11 -0.04 3.06 3.05 2dlaA1 TYR 93 HB3 -0.18 0.11 0.04 -0.04 2.98 2.91 2dlaA1 TYR 93 HD2 -0.28 0.09 -0.21 -0.04 7.15 6.71 2dlaA1 TYR 93 HE2 -0.24 -0.07 -0.21 -0.04 6.85 6.29 2dlaA1 SER 94 H 0.06 0.63 -0.02 -0.55 8.46 8.58 2dlaA1 SER 94 HA -0.08 -0.05 0.41 -0.75 4.49 4.01 2dlaA1 SER 94 HB2 0.02 0.06 0.20 -0.04 3.95 4.19 2dlaA1 SER 94 HB3 0.02 -0.11 0.01 -0.04 3.93 3.81 2dlaA1 GLU 95 H -0.03 0.63 -0.22 -0.55 8.60 8.44 2dlaA1 GLU 95 HA -0.02 -0.04 0.31 -0.75 4.29 3.79 2dlaA1 GLU 95 HB2 -0.03 0.34 0.13 -0.04 2.09 2.48 2dlaA1 GLU 95 HB3 -0.03 0.06 -0.00 -0.04 1.99 1.97 2dlaA1 GLU 95 HG2 -0.01 -0.05 -0.06 -0.04 2.34 2.18 2dlaA1 GLU 95 HG3 -0.01 -0.01 -0.11 -0.04 2.34 2.17 2dlaA1 ARG 96 H -0.05 0.43 -0.17 -0.55 8.46 8.12 2dlaA1 ARG 96 HA -0.02 0.02 0.37 -0.75 4.34 3.95 2dlaA1 ARG 96 HB2 -0.04 0.06 0.13 -0.04 1.90 2.02 2dlaA1 ARG 96 HB3 -0.02 -0.08 -0.04 -0.04 1.80 1.62 2dlaA1 ARG 96 HG2 -0.01 0.04 0.09 -0.04 1.67 1.74 2dlaA1 ARG 96 HG3 -0.06 0.20 0.12 -0.04 1.67 1.90 2dlaA1 ARG 96 HD2 -0.05 0.01 0.03 -0.04 3.22 3.17 2dlaA1 ARG 96 HD3 -0.00 -0.10 -0.02 -0.04 3.22 3.05 2dlaA1 LEU 97 H -0.11 0.67 -0.19 -0.55 8.37 8.19 2dlaA1 LEU 97 HA -0.14 -0.05 0.34 -0.75 4.35 3.74 2dlaA1 LEU 97 HB2 -0.32 0.25 0.16 -0.04 1.64 1.69 2dlaA1 LEU 97 HB3 -0.21 0.05 0.21 -0.04 1.64 1.65 2dlaA1 LEU 97 HG -0.29 -0.04 -0.11 -0.04 1.64 1.16 2dlaA1 LEU 97 HD13 -0.45 -0.00 -0.04 -0.04 0.93 0.40 2dlaA1 LEU 97 HD23 -0.66 -0.03 -0.07 -0.04 0.89 0.09 2dlaA1 LYS 98 H -0.07 0.88 0.04 -0.55 8.42 8.71 2dlaA1 LYS 98 HA -0.00 -0.07 0.30 -0.75 4.32 3.79 2dlaA1 LYS 98 HB2 0.01 -0.13 0.17 -0.04 1.87 1.88 2dlaA1 LYS 98 HB3 -0.02 -0.05 0.11 -0.04 1.79 1.78 2dlaA1 LYS 98 HG2 -0.02 0.12 0.02 -0.04 1.46 1.55 2dlaA1 LYS 98 HG3 -0.00 0.11 -0.19 -0.04 1.46 1.33 2dlaA1 LYS 98 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.60 2dlaA1 LYS 98 HD3 0.01 -0.07 0.00 -0.04 1.68 1.58 2dlaA1 LYS 98 HE2 0.01 -0.06 -0.04 -0.04 2.99 2.87 2dlaA1 LYS 98 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.87 2dlaA1 ARG 99 H -0.02 0.46 -1.21 -0.55 8.46 7.14 2dlaA1 ARG 99 HA 0.01 0.06 0.73 -0.75 4.34 4.39 2dlaA1 ARG 99 HB2 0.00 -0.13 0.15 -0.04 1.90 1.89 2dlaA1 ARG 99 HB3 -0.00 0.00 -0.19 -0.04 1.80 1.57 2dlaA1 ARG 99 HG2 -0.01 0.25 0.07 -0.04 1.67 1.94 2dlaA1 ARG 99 HG3 -0.01 -0.06 0.12 -0.04 1.67 1.68 2dlaA1 ARG 99 HD2 -0.00 -0.04 -0.00 -0.04 3.22 3.14 2dlaA1 ARG 99 HD3 -0.00 -0.10 0.03 -0.04 3.22 3.11 2dlaA1 LYS 100 H 0.02 0.32 0.13 -0.55 8.42 8.34 2dlaA1 LYS 100 HA -0.00 0.08 0.93 -0.75 4.32 4.58 2dlaA1 LYS 100 HB2 -0.00 0.09 0.15 -0.04 1.87 2.07 2dlaA1 LYS 100 HB3 0.00 0.07 -0.08 -0.04 1.79 1.73 2dlaA1 LYS 100 HG2 -0.02 0.23 -0.16 -0.04 1.46 1.46 2dlaA1 LYS 100 HG3 -0.05 -0.12 -0.05 -0.04 1.46 1.21 2dlaA1 LYS 100 HD2 -0.01 -0.01 0.09 -0.04 1.69 1.71 2dlaA1 LYS 100 HD3 -0.02 -0.06 -0.05 -0.04 1.68 1.51 2dlaA1 LYS 100 HE2 -0.02 -0.12 0.03 -0.04 2.99 2.84 2dlaA1 LYS 100 HE3 -0.01 0.23 0.07 -0.04 2.99 3.24 2dlaA1 LYS 101 H -0.00 0.10 0.12 -0.55 8.42 8.08 2dlaA1 LYS 101 HA -0.01 0.09 0.50 -0.75 4.32 4.14 2dlaA1 LYS 101 HB2 -0.00 -0.07 0.27 -0.04 1.87 2.03 2dlaA1 LYS 101 HB3 -0.01 -0.02 0.12 -0.04 1.79 1.84 2dlaA1 LYS 101 HG2 -0.01 -0.02 0.06 -0.04 1.46 1.45 2dlaA1 LYS 101 HG3 -0.01 0.02 0.02 -0.04 1.46 1.45 2dlaA1 LYS 101 HD2 -0.00 -0.02 -0.08 -0.04 1.69 1.54 2dlaA1 LYS 101 HD3 -0.00 0.02 0.10 -0.04 1.68 1.76 2dlaA1 LYS 101 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.90 2dlaA1 LYS 101 HE3 -0.00 0.07 0.00 -0.04 2.99 3.02 2dlaA1 GLU 102 H -0.00 0.06 0.14 -0.55 8.60 8.25 2dlaA1 GLU 102 HA -0.00 0.08 0.52 -0.75 4.29 4.13 2dlaA1 GLU 102 HB2 -0.00 -0.00 0.12 -0.04 2.09 2.17 2dlaA1 GLU 102 HB3 0.00 0.01 0.01 -0.04 1.99 1.98 2dlaA1 GLU 102 HG2 0.00 0.00 0.01 -0.04 2.34 2.31 2dlaA1 GLU 102 HG3 0.00 -0.06 -0.00 -0.04 2.34 2.24 2dlaA1 ILE 103 H 0.02 0.11 0.07 -0.55 8.25 7.90 2dlaA1 ILE 103 HA -0.00 0.21 0.85 -0.75 4.18 4.48 2dlaA1 ILE 103 HB 0.06 -0.11 0.08 -0.04 1.89 1.87 2dlaA1 ILE 103 HG12 -0.00 0.07 -0.09 -0.04 1.49 1.42 2dlaA1 ILE 103 HG13 0.08 0.12 -0.47 -0.04 1.21 0.90 2dlaA1 ILE 103 HG23 -0.02 -0.00 -0.16 -0.04 0.93 0.70 2dlaA1 ILE 103 HD13 0.03 -0.01 -0.13 -0.04 0.88 0.74 2dlaA1 LYS 104 H -0.00 0.22 0.02 -0.55 8.42 8.10 2dlaA1 LYS 104 HA 0.01 0.12 0.47 -0.75 4.32 4.16 2dlaA1 LYS 104 HB2 0.00 -0.07 0.17 -0.04 1.87 1.93 2dlaA1 LYS 104 HB3 0.01 -0.04 0.09 -0.04 1.79 1.81 2dlaA1 LYS 104 HG2 0.00 0.01 0.06 -0.04 1.46 1.50 2dlaA1 LYS 104 HG3 0.00 0.02 0.06 -0.04 1.46 1.51 2dlaA1 LYS 104 HD2 0.00 0.00 0.09 -0.04 1.69 1.74 2dlaA1 LYS 104 HD3 0.00 -0.06 0.04 -0.04 1.68 1.62 2dlaA1 LYS 104 HE2 0.00 -0.08 0.03 -0.04 2.99 2.90 2dlaA1 LYS 104 HE3 0.00 0.08 0.07 -0.04 2.99 3.09 2dlaA1 PRO 105 HA 0.02 0.18 0.49 -0.51 4.44 4.62 2dlaA1 PRO 105 HB2 0.02 0.02 0.06 -0.04 2.28 2.34 2dlaA1 PRO 105 HB3 0.02 0.06 0.18 -0.04 2.02 2.23 2dlaA1 PRO 105 HG2 0.01 -0.02 0.10 -0.04 2.03 2.08 2dlaA1 PRO 105 HG3 0.01 0.06 0.11 -0.04 2.03 2.17 2dlaA1 PRO 105 HD2 0.01 0.04 0.28 -0.04 3.68 3.97 2dlaA1 PRO 105 HD3 0.01 0.20 0.28 -0.04 3.65 4.10 2dlaA1 GLU 106 H 0.01 0.06 -0.41 -0.55 8.60 7.71 2dlaA1 GLU 106 HA 0.03 0.18 0.67 -0.75 4.29 4.40 2dlaA1 GLU 106 HB2 0.01 0.04 -0.04 -0.04 2.09 2.06 2dlaA1 GLU 106 HB3 0.02 -0.05 0.06 -0.04 1.99 1.98 2dlaA1 GLU 106 HG2 0.01 0.05 -0.02 -0.04 2.34 2.33 2dlaA1 GLU 106 HG3 0.02 0.02 -0.08 -0.04 2.34 2.26 2dlaA1 GLU 107 H 0.01 0.61 -0.09 -0.55 8.60 8.58 2dlaA1 GLU 107 HA 0.01 0.00 0.68 -0.75 4.29 4.22 2dlaA1 GLU 107 HB2 -0.02 0.14 0.09 -0.04 2.09 2.26 2dlaA1 GLU 107 HB3 -0.02 -0.03 0.14 -0.04 1.99 2.04 2dlaA1 GLU 107 HG2 0.00 -0.03 0.04 -0.04 2.34 2.31 2dlaA1 GLU 107 HG3 0.00 -0.11 0.09 -0.04 2.34 2.27 2dlaA1 ILE 108 H 0.02 0.31 -0.17 -0.55 8.25 7.86 2dlaA1 ILE 108 HA 0.05 0.10 0.92 -0.75 4.18 4.50 2dlaA1 ILE 108 HB -0.09 0.02 -0.10 -0.04 1.89 1.68 2dlaA1 ILE 108 HG12 0.13 -0.15 -0.01 -0.04 1.49 1.42 2dlaA1 ILE 108 HG13 -0.07 -0.02 0.05 -0.04 1.21 1.12 2dlaA1 ILE 108 HG23 0.02 0.05 0.05 -0.04 0.93 1.01 2dlaA1 ILE 108 HD13 -0.36 0.02 -0.07 -0.04 0.88 0.42 2dlaA1 SER 109 H 0.28 0.13 0.06 -0.55 8.46 8.38 2dlaA1 SER 109 HA 0.11 0.15 0.55 -0.75 4.49 4.54 2dlaA1 SER 109 HB2 0.12 0.08 0.05 -0.04 3.95 4.16 2dlaA1 SER 109 HB3 0.21 -0.06 -0.30 -0.04 3.93 3.73 2dlaA1 ILE 110 H 0.16 0.14 -0.31 -0.55 8.25 7.69 2dlaA1 ILE 110 HA 0.07 0.19 0.81 -0.75 4.18 4.50 2dlaA1 ILE 110 HB 0.09 -0.03 -0.05 -0.04 1.89 1.86 2dlaA1 ILE 110 HG12 0.39 -0.09 -0.07 -0.04 1.49 1.67 2dlaA1 ILE 110 HG13 0.18 -0.00 -0.16 -0.04 1.21 1.18 2dlaA1 ILE 110 HG23 0.05 0.01 -0.16 -0.04 0.93 0.79 2dlaA1 ILE 110 HD13 0.27 0.02 -0.11 -0.04 0.88 1.01 2dlaA1 ASP 111 H 0.05 0.11 0.10 -0.55 8.40 8.11 2dlaA1 ASP 111 HA 0.04 0.18 0.50 -0.75 4.63 4.60 2dlaA1 ASP 111 HB2 0.03 0.05 0.16 -0.04 2.71 2.91 2dlaA1 ASP 111 HB3 0.03 -0.17 0.31 -0.04 2.70 2.83 2dlaA1 VAL 112 H 0.04 0.51 0.40 -0.55 8.24 8.64 2dlaA1 VAL 112 HA 0.04 0.20 1.08 -0.75 4.13 4.70 2dlaA1 VAL 112 HB 0.02 0.01 0.03 -0.04 2.12 2.13 2dlaA1 VAL 112 HG13 0.00 0.02 -0.10 -0.04 0.97 0.85 2dlaA1 VAL 112 HG23 0.06 -0.04 -0.25 -0.04 0.95 0.68 2dlaA1 SER 113 H 0.06 0.63 0.36 -0.55 8.46 8.96 2dlaA1 SER 113 HA 0.05 0.19 0.71 -0.75 4.49 4.69 2dlaA1 SER 113 HB2 0.02 -0.04 0.18 -0.04 3.95 4.07 2dlaA1 SER 113 HB3 0.02 0.02 -0.19 -0.04 3.93 3.74 2dlaA1 THR 114 H 0.03 0.10 0.21 -0.55 8.28 8.07 2dlaA1 THR 114 HA -0.07 0.17 0.86 -0.75 4.39 4.60 2dlaA1 THR 114 HB -0.11 0.14 0.09 -0.04 4.32 4.41 2dlaA1 THR 114 HG23 -0.00 -0.04 0.17 -0.04 1.22 1.31 2dlaA1 ALA 115 H -0.13 0.89 0.36 -0.55 8.40 8.97 2dlaA1 ALA 115 HA -0.00 -0.02 0.57 -0.75 4.34 4.14 2dlaA1 ALA 115 HB3 0.06 0.02 -0.18 -0.04 1.41 1.27 2dlaA1 ILE 116 H 0.02 0.15 0.15 -0.55 8.25 8.02 2dlaA1 ILE 116 HA -0.01 0.12 0.46 -0.75 4.18 4.00 2dlaA1 ILE 116 HB 0.03 -0.06 0.14 -0.04 1.89 1.95 2dlaA1 ILE 116 HG12 -0.01 0.02 -0.02 -0.04 1.49 1.44 2dlaA1 ILE 116 HG13 -0.00 0.09 -0.02 -0.04 1.21 1.23 2dlaA1 ILE 116 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.76 2dlaA1 ILE 116 HD13 0.01 -0.01 0.02 -0.04 0.88 0.85 2dlaA1 GLU 117 H 0.08 0.07 0.03 -0.55 8.60 8.24 2dlaA1 GLU 117 HA 0.07 0.22 0.87 -0.75 4.29 4.70 2dlaA1 GLU 117 HB2 0.06 -0.04 -0.01 -0.04 2.09 2.07 2dlaA1 GLU 117 HB3 0.04 -0.01 -0.03 -0.04 1.99 1.95 2dlaA1 GLU 117 HG2 0.03 0.10 -0.13 -0.04 2.34 2.31 2dlaA1 GLU 117 HG3 0.04 -0.09 -0.27 -0.04 2.34 1.98 2dlaA1 PHE 118 H 0.13 0.22 0.07 -0.55 8.34 8.20 2dlaA1 PHE 118 HA -0.04 0.21 0.82 -0.75 4.62 4.86 2dlaA1 PHE 118 HB2 -0.02 0.10 -0.21 -0.04 3.15 2.98 2dlaA1 PHE 118 HB3 -0.09 -0.04 -0.03 -0.04 3.06 2.86 2dlaA1 PHE 118 HD2 -0.06 0.01 -0.16 -0.04 7.28 7.03 2dlaA1 PHE 118 HE2 -0.53 -0.03 -0.19 -0.04 7.38 6.58 2dlaA1 PHE 118 HZ -1.34 -0.02 -0.08 -0.04 7.32 5.84 2dlaA1 PRO 119 HA -0.29 -0.02 0.38 -0.51 4.44 4.00 2dlaA1 PRO 119 HB2 -0.68 -0.05 0.10 -0.04 2.28 1.60 2dlaA1 PRO 119 HB3 -0.48 0.01 0.07 -0.04 2.02 1.59 2dlaA1 PRO 119 HG2 -1.91 0.06 0.04 -0.04 2.03 0.18 2dlaA1 PRO 119 HG3 -1.67 0.05 0.04 -0.04 2.03 0.41 2dlaA1 PRO 119 HD2 -2.03 0.13 0.09 -0.04 3.68 1.83 2dlaA1 PRO 119 HD3 -0.72 0.24 0.13 -0.04 3.65 3.27 2dlaA1 THR 120 H -0.10 0.13 0.22 -0.55 8.28 7.99 2dlaA1 THR 120 HA -0.01 0.13 0.38 -0.75 4.39 4.13 2dlaA1 THR 120 HB -0.03 -0.06 0.11 -0.04 4.32 4.30 2dlaA1 THR 120 HG23 -0.01 0.02 -0.04 -0.04 1.22 1.15 2dlaA1 GLU 121 H -0.07 0.03 -0.18 -0.55 8.60 7.83 2dlaA1 GLU 121 HA -0.02 0.07 0.36 -0.75 4.29 3.95 2dlaA1 GLU 121 HB2 -0.02 -0.02 0.09 -0.04 2.09 2.09 2dlaA1 GLU 121 HB3 -0.04 -0.02 0.02 -0.04 1.99 1.91 2dlaA1 GLU 121 HG2 0.00 0.03 -0.13 -0.04 2.34 2.20 2dlaA1 GLU 121 HG3 -0.00 0.01 0.05 -0.04 2.34 2.36 2dlaA1 ASP 122 H -0.13 0.22 -0.24 -0.55 8.40 7.70 2dlaA1 ASP 122 HA 0.00 0.17 0.80 -0.75 4.63 4.85 2dlaA1 ASP 122 HB2 -0.24 0.08 -0.02 -0.04 2.71 2.48 2dlaA1 ASP 122 HB3 -0.01 -0.01 0.09 -0.04 2.70 2.73 2dlaA1 VAL 123 H 0.02 0.40 -0.25 -0.55 8.24 7.86 2dlaA1 VAL 123 HA 0.15 0.04 0.26 -0.75 4.13 3.83 2dlaA1 VAL 123 HB 0.03 0.02 0.12 -0.04 2.12 2.25 2dlaA1 VAL 123 HG13 -0.01 -0.00 -0.16 -0.04 0.97 0.75 2dlaA1 VAL 123 HG23 0.15 0.03 -0.02 -0.04 0.95 1.06 2dlaA1 ARG 124 H 0.01 0.17 -0.12 -0.55 8.46 7.96 2dlaA1 ARG 124 HA -0.00 0.07 0.40 -0.75 4.34 4.05 2dlaA1 ARG 124 HB2 0.01 -0.01 0.10 -0.04 1.90 1.95 2dlaA1 ARG 124 HB3 0.00 0.03 0.01 -0.04 1.80 1.80 2dlaA1 ARG 124 HG2 -0.00 -0.01 0.02 -0.04 1.67 1.63 2dlaA1 ARG 124 HG3 0.00 0.04 0.06 -0.04 1.67 1.73 2dlaA1 ARG 124 HD2 -0.00 0.00 0.01 -0.04 3.22 3.19 2dlaA1 ARG 124 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 2dlaA1 LYS 125 H 0.02 0.10 -0.13 -0.55 8.42 7.85 2dlaA1 LYS 125 HA 0.02 0.02 0.28 -0.75 4.32 3.89 2dlaA1 LYS 125 HB2 0.04 0.06 0.10 -0.04 1.87 2.03 2dlaA1 LYS 125 HB3 0.06 0.03 -0.04 -0.04 1.79 1.80 2dlaA1 LYS 125 HG2 0.02 -0.05 0.08 -0.04 1.46 1.47 2dlaA1 LYS 125 HG3 0.03 -0.00 0.03 -0.04 1.46 1.48 2dlaA1 LYS 125 HD2 0.03 0.03 0.01 -0.04 1.69 1.72 2dlaA1 LYS 125 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 2dlaA1 LYS 125 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 2dlaA1 LYS 125 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 2dlaA1 ILE 126 H 0.02 0.55 -0.26 -0.55 8.25 8.01 2dlaA1 ILE 126 HA 0.17 -0.02 0.32 -0.75 4.18 3.91 2dlaA1 ILE 126 HB -0.10 0.17 0.11 -0.04 1.89 2.03 2dlaA1 ILE 126 HG12 -0.06 0.28 -0.03 -0.04 1.49 1.64 2dlaA1 ILE 126 HG13 -0.14 -0.07 -0.07 -0.04 1.21 0.89 2dlaA1 ILE 126 HG23 -0.24 -0.00 -0.11 -0.04 0.93 0.54 2dlaA1 ILE 126 HD13 -0.17 -0.03 -0.05 -0.04 0.88 0.59 2dlaA1 GLU 127 H -0.01 0.49 -0.03 -0.55 8.60 8.50 2dlaA1 GLU 127 HA 0.02 0.03 0.30 -0.75 4.29 3.89 2dlaA1 GLU 127 HB2 -0.01 -0.01 0.17 -0.04 2.09 2.20 2dlaA1 GLU 127 HB3 -0.02 -0.01 0.13 -0.04 1.99 2.06 2dlaA1 GLU 127 HG2 -0.07 0.10 -0.06 -0.04 2.34 2.27 2dlaA1 GLU 127 HG3 -0.06 0.23 0.08 -0.04 2.34 2.55 2dlaA1 ARG 128 H 0.01 0.69 -0.09 -0.55 8.46 8.52 2dlaA1 ARG 128 HA -0.01 0.00 0.45 -0.75 4.34 4.03 2dlaA1 ARG 128 HB2 -0.00 -0.07 0.05 -0.04 1.90 1.84 2dlaA1 ARG 128 HB3 0.00 0.06 0.05 -0.04 1.80 1.87 2dlaA1 ARG 128 HG2 -0.02 0.03 0.20 -0.04 1.67 1.84 2dlaA1 ARG 128 HG3 -0.01 -0.03 0.10 -0.04 1.67 1.68 2dlaA1 ARG 128 HD2 -0.00 -0.04 0.01 -0.04 3.22 3.14 2dlaA1 ARG 128 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 2dlaA1 VAL 129 H 0.02 0.04 -1.11 -0.55 8.24 6.64 2dlaA1 VAL 129 HA -0.17 0.08 0.78 -0.75 4.13 4.07 2dlaA1 VAL 129 HB -0.02 0.12 0.11 -0.04 2.12 2.29 2dlaA1 VAL 129 HG13 -0.72 -0.04 -0.04 -0.04 0.97 0.13 2dlaA1 VAL 129 HG23 -0.03 0.00 -0.22 -0.04 0.95 0.67 2dlaA1 TYR 130 H 0.18 0.70 0.34 -0.55 8.29 8.96 2dlaA1 TYR 130 HA -0.03 0.18 1.01 -0.75 4.56 4.97 2dlaA1 TYR 130 HB2 -0.05 0.11 -0.01 -0.04 3.06 3.07 2dlaA1 TYR 130 HB3 -0.03 -0.13 0.17 -0.04 2.98 2.95 2dlaA1 TYR 130 HD2 -0.05 0.17 0.08 -0.04 7.15 7.32 2dlaA1 TYR 130 HE2 -0.07 0.06 0.00 -0.04 6.85 6.80 2dlaA1 GLY 131 H 0.03 0.52 0.20 -0.55 8.43 8.63 2dlaA1 GLY 131 HA2 0.00 0.05 0.48 -0.51 4.01 4.04 2dlaA1 GLY 131 HA3 0.01 -0.01 0.50 -0.51 4.01 4.00 2dlaA1 LYS 132 H 0.02 0.33 0.28 -0.55 8.42 8.50 2dlaA1 LYS 132 HA -0.05 0.11 0.56 -0.75 4.32 4.19 2dlaA1 LYS 132 HB2 -0.03 -0.02 -0.03 -0.04 1.87 1.75 2dlaA1 LYS 132 HB3 -0.05 -0.05 0.16 -0.04 1.79 1.81 2dlaA1 LYS 132 HG2 -0.01 0.01 0.02 -0.04 1.46 1.44 2dlaA1 LYS 132 HG3 0.00 0.04 0.14 -0.04 1.46 1.61 2dlaA1 LYS 132 HD2 0.01 -0.06 0.04 -0.04 1.69 1.65 2dlaA1 LYS 132 HD3 -0.01 0.01 0.05 -0.04 1.68 1.69 2dlaA1 LYS 132 HE2 0.01 0.02 0.04 -0.04 2.99 3.02 2dlaA1 LYS 132 HE3 0.01 -0.03 0.03 -0.04 2.99 2.97 2dlaA1 ILE 133 H -0.13 0.14 0.11 -0.55 8.25 7.83 2dlaA1 ILE 133 HA -0.40 0.20 0.75 -0.75 4.18 3.98 2dlaA1 ILE 133 HB -0.24 -0.04 0.06 -0.04 1.89 1.64 2dlaA1 ILE 133 HG12 -0.42 0.06 -0.08 -0.04 1.49 1.01 2dlaA1 ILE 133 HG13 -0.20 -0.05 -0.10 -0.04 1.21 0.82 2dlaA1 ILE 133 HG23 -0.90 0.06 -0.16 -0.04 0.93 -0.11 2dlaA1 ILE 133 HD13 -0.18 -0.01 -0.04 -0.04 0.88 0.60 2dlaA1 PRO 134 HA -0.00 -0.10 0.39 -0.51 4.44 4.22 2dlaA1 PRO 134 HB2 0.19 0.10 -0.18 -0.04 2.28 2.34 2dlaA1 PRO 134 HB3 0.06 -0.10 -0.34 -0.04 2.02 1.60 2dlaA1 PRO 134 HG2 0.12 0.05 0.00 -0.04 2.03 2.16 2dlaA1 PRO 134 HG3 0.05 0.04 -0.07 -0.04 2.03 2.01 2dlaA1 PRO 134 HD2 -0.59 0.09 0.14 -0.04 3.68 3.28 2dlaA1 PRO 134 HD3 -0.26 0.17 0.02 -0.04 3.65 3.54 2dlaA1 GLU 135 H 0.04 -0.02 0.31 -0.55 8.60 8.38 2dlaA1 GLU 135 HA -0.14 0.26 0.73 -0.75 4.29 4.38 2dlaA1 GLU 135 HB2 -0.49 -0.08 0.14 -0.04 2.09 1.62 2dlaA1 GLU 135 HB3 -0.52 0.05 0.15 -0.04 1.99 1.63 2dlaA1 GLU 135 HG2 -0.13 0.04 0.08 -0.04 2.34 2.29 2dlaA1 GLU 135 HG3 -0.12 0.11 0.04 -0.04 2.34 2.33 2dlaA1 TYR 136 H 0.20 0.34 0.15 -0.55 8.29 8.44 2dlaA1 TYR 136 HA -0.03 0.12 1.27 -0.75 4.56 5.16 2dlaA1 TYR 136 HB2 0.02 -0.08 -0.04 -0.04 3.06 2.93 2dlaA1 TYR 136 HB3 -0.01 0.16 0.17 -0.04 2.98 3.25 2dlaA1 TYR 136 HD2 -0.00 0.03 -0.16 -0.04 7.15 6.98 2dlaA1 TYR 136 HE2 -0.02 -0.02 -0.03 -0.04 6.85 6.74 2dlaA1 THR 137 H 0.07 0.69 0.39 -0.55 8.28 8.88 2dlaA1 THR 137 HA -0.11 0.34 0.93 -0.75 4.39 4.79 2dlaA1 THR 137 HB -0.30 -0.01 -0.09 -0.04 4.32 3.88 2dlaA1 THR 137 HG23 -0.96 -0.01 -0.33 -0.04 1.22 -0.12 2dlaA1 MET 138 H -0.00 0.52 0.33 -0.55 8.47 8.78 2dlaA1 MET 138 HA 0.04 0.27 0.94 -0.75 4.52 5.01 2dlaA1 MET 138 HB2 0.07 0.02 -0.21 -0.04 2.15 2.00 2dlaA1 MET 138 HB3 0.10 -0.02 -0.10 -0.04 2.03 1.97 2dlaA1 MET 138 HG2 0.09 0.05 -0.05 -0.04 2.63 2.67 2dlaA1 MET 138 HG3 0.07 0.03 -0.09 -0.04 2.56 2.54 2dlaA1 MET 138 HE3 0.08 0.01 -0.16 -0.04 2.10 1.99 2dlaA1 LYS 139 H 0.04 0.54 0.30 -0.55 8.42 8.74 2dlaA1 LYS 139 HA 0.02 0.12 0.60 -0.75 4.32 4.30 2dlaA1 LYS 139 HB2 0.02 0.11 0.22 -0.04 1.87 2.18 2dlaA1 LYS 139 HB3 0.04 -0.09 0.26 -0.04 1.79 1.95 2dlaA1 LYS 139 HG2 0.02 -0.29 -0.08 -0.04 1.46 1.08 2dlaA1 LYS 139 HG3 0.01 0.09 0.13 -0.04 1.46 1.65 2dlaA1 LYS 139 HD2 0.01 0.05 0.04 -0.04 1.69 1.75 2dlaA1 LYS 139 HD3 0.02 0.07 0.07 -0.04 1.68 1.79 2dlaA1 LYS 139 HE2 0.02 -0.02 0.08 -0.04 2.99 3.03 2dlaA1 LYS 139 HE3 0.02 -0.12 0.02 -0.04 2.99 2.87 2dlaA1 ILE 140 H 0.00 0.32 0.33 -0.55 8.25 8.36 2dlaA1 ILE 140 HA -0.02 0.06 0.33 -0.75 4.18 3.80 2dlaA1 ILE 140 HB -0.01 -0.00 0.16 -0.04 1.89 1.99 2dlaA1 ILE 140 HG12 -0.08 -0.03 -0.04 -0.04 1.49 1.29 2dlaA1 ILE 140 HG13 -0.02 0.13 0.19 -0.04 1.21 1.46 2dlaA1 ILE 140 HG23 -0.05 0.01 -0.13 -0.04 0.93 0.71 2dlaA1 ILE 140 HD13 -0.04 -0.01 -0.16 -0.04 0.88 0.62 2dlaA1 SER 141 H 0.02 0.12 -0.11 -0.55 8.46 7.94 2dlaA1 SER 141 HA 0.04 0.09 0.35 -0.75 4.49 4.23 2dlaA1 SER 141 HB2 0.02 0.07 -0.00 -0.04 3.95 4.00 2dlaA1 SER 141 HB3 0.02 0.03 0.07 -0.04 3.93 4.01 2dlaA1 ASP 142 H 0.05 0.12 -0.25 -0.55 8.40 7.77 2dlaA1 ASP 142 HA 0.02 0.08 0.39 -0.75 4.63 4.37 2dlaA1 ASP 142 HB2 0.06 0.14 0.16 -0.04 2.71 3.03 2dlaA1 ASP 142 HB3 0.05 0.03 -0.06 -0.04 2.70 2.67 2dlaA1 PHE 143 H 0.18 0.41 -0.22 -0.55 8.34 8.16 2dlaA1 PHE 143 HA -0.04 -0.00 0.29 -0.75 4.62 4.11 2dlaA1 PHE 143 HB2 -0.06 -0.04 -0.03 -0.04 3.15 2.98 2dlaA1 PHE 143 HB3 -0.05 0.24 0.15 -0.04 3.06 3.36 2dlaA1 PHE 143 HD2 -0.12 0.03 -0.32 -0.04 7.28 6.83 2dlaA1 PHE 143 HE2 -0.49 0.01 -0.23 -0.04 7.38 6.63 2dlaA1 PHE 143 HZ -0.49 -0.01 -0.23 -0.04 7.32 6.55 2dlaA1 LEU 144 H 0.23 0.46 -0.10 -0.55 8.37 8.41 2dlaA1 LEU 144 HA 0.18 0.07 0.23 -0.75 4.35 4.08 2dlaA1 LEU 144 HB2 0.07 0.06 0.08 -0.04 1.64 1.81 2dlaA1 LEU 144 HB3 0.07 0.01 -0.00 -0.04 1.64 1.67 2dlaA1 LEU 144 HG 0.12 0.08 -0.03 -0.04 1.64 1.77 2dlaA1 LEU 144 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.84 2dlaA1 LEU 144 HD23 0.15 -0.00 -0.04 -0.04 0.89 0.96 2dlaA1 ASP 145 H 0.03 0.40 -0.44 -0.55 8.40 7.83 2dlaA1 ASP 145 HA -0.02 0.04 0.48 -0.75 4.63 4.39 2dlaA1 ASP 145 HB2 -0.00 -0.05 0.07 -0.04 2.71 2.69 2dlaA1 ASP 145 HB3 -0.01 0.07 0.14 -0.04 2.70 2.86 2dlaA1 LEU 146 H -0.08 0.44 -0.10 -0.55 8.37 8.09 2dlaA1 LEU 146 HA -0.10 0.13 0.70 -0.75 4.35 4.33 2dlaA1 LEU 146 HB2 -0.15 0.00 0.04 -0.04 1.64 1.49 2dlaA1 LEU 146 HB3 -0.13 -0.02 -0.00 -0.04 1.64 1.45 2dlaA1 LEU 146 HG -0.06 0.12 -0.03 -0.04 1.64 1.64 2dlaA1 LEU 146 HD13 -0.04 -0.04 -0.13 -0.04 0.93 0.68 2dlaA1 LEU 146 HD23 -0.10 0.00 -0.16 -0.04 0.89 0.58 2dlaA1 VAL 147 H -0.25 0.62 -0.11 -0.55 8.24 7.95 2dlaA1 VAL 147 HA -0.13 0.18 0.90 -0.75 4.13 4.32 2dlaA1 VAL 147 HB -0.22 -0.12 0.09 -0.04 2.12 1.83 2dlaA1 VAL 147 HG13 -0.21 -0.01 -0.18 -0.04 0.97 0.53 2dlaA1 VAL 147 HG23 -0.93 0.01 0.02 -0.04 0.95 0.01 2dlaA1 PRO 148 HA -0.00 0.15 0.42 -0.51 4.44 4.50 2dlaA1 PRO 148 HB2 -0.02 -0.05 0.00 -0.04 2.28 2.17 2dlaA1 PRO 148 HB3 -0.01 0.01 0.07 -0.04 2.02 2.04 2dlaA1 PRO 148 HG2 -0.04 0.00 -0.00 -0.04 2.03 1.95 2dlaA1 PRO 148 HG3 -0.04 0.21 -0.06 -0.04 2.03 2.11 2dlaA1 PRO 148 HD2 -0.06 0.03 0.04 -0.04 3.68 3.65 2dlaA1 PRO 148 HD3 -0.09 0.21 -1.07 -0.04 3.65 2.66 2dlaA1 ASP 149 H -0.02 0.06 -0.25 -0.55 8.40 7.64 2dlaA1 ASP 149 HA 0.02 0.16 0.60 -0.75 4.63 4.66 2dlaA1 ASP 149 HB2 0.01 -0.02 -0.04 -0.04 2.71 2.63 2dlaA1 ASP 149 HB3 0.02 -0.01 0.07 -0.04 2.70 2.74 2dlaA1 GLU 150 H 0.01 0.23 -0.29 -0.55 8.60 8.01 2dlaA1 GLU 150 HA 0.12 0.07 0.51 -0.75 4.29 4.23 2dlaA1 GLU 150 HB2 0.02 0.20 -0.00 -0.04 2.09 2.26 2dlaA1 GLU 150 HB3 0.29 -0.09 0.01 -0.04 1.99 2.15 2dlaA1 GLU 150 HG2 0.07 -0.01 -0.08 -0.04 2.34 2.28 2dlaA1 GLU 150 HG3 -0.05 -0.00 -0.02 -0.04 2.34 2.23 2dlaA1 LYS 151 H 0.27 0.16 0.09 -0.55 8.42 8.40 2dlaA1 LYS 151 HA 0.16 0.26 1.00 -0.75 4.32 4.98 2dlaA1 LYS 151 HB2 0.15 -0.04 0.09 -0.04 1.87 2.03 2dlaA1 LYS 151 HB3 0.10 -0.07 0.04 -0.04 1.79 1.82 2dlaA1 LYS 151 HG2 0.11 0.01 -0.21 -0.04 1.46 1.33 2dlaA1 LYS 151 HG3 0.08 -0.00 -0.04 -0.04 1.46 1.46 2dlaA1 LYS 151 HD2 0.07 -0.09 -0.02 -0.04 1.69 1.61 2dlaA1 LYS 151 HD3 0.09 0.28 -0.21 -0.04 1.68 1.81 2dlaA1 LYS 151 HE2 0.06 0.21 -0.08 -0.04 2.99 3.14 2dlaA1 LYS 151 HE3 0.05 -0.07 -0.04 -0.04 2.99 2.89 2dlaA1 LEU 152 H 0.08 0.25 0.08 -0.55 8.37 8.24 2dlaA1 LEU 152 HA -0.16 0.08 0.30 -0.75 4.35 3.81 2dlaA1 LEU 152 HB2 -0.03 0.00 0.07 -0.04 1.64 1.64 2dlaA1 LEU 152 HB3 -0.10 0.03 -0.04 -0.04 1.64 1.48 2dlaA1 LEU 152 HG -0.17 0.05 -0.02 -0.04 1.64 1.46 2dlaA1 LEU 152 HD13 -0.10 0.00 -0.04 -0.04 0.93 0.74 2dlaA1 LEU 152 HD23 -0.94 0.00 -0.07 -0.04 0.89 -0.16 2dlaA1 ALA 153 H 0.09 0.03 -0.38 -0.55 8.40 7.59 2dlaA1 ALA 153 HA 0.07 0.06 0.33 -0.75 4.34 4.05 2dlaA1 ALA 153 HB3 0.06 0.00 0.03 -0.04 1.41 1.47 2dlaA1 ASN 154 H 0.23 0.51 -0.43 -0.55 8.53 8.30 2dlaA1 ASN 154 HA 0.08 0.17 0.73 -0.75 4.76 4.99 2dlaA1 ASN 154 HB2 0.11 0.03 0.07 -0.04 2.88 3.05 2dlaA1 ASN 154 HB3 -0.05 -0.02 0.17 -0.04 2.79 2.86 2dlaA1 ASN 154 HD21 0.09 -0.01 0.01 -0.04 7.03 7.08 2dlaA1 ASN 154 HD22 0.16 -0.04 0.06 -0.04 7.74 7.87 2dlaA1 TYR 155 H 0.27 0.64 -0.18 -0.55 8.29 8.47 2dlaA1 TYR 155 HA 0.09 0.19 0.96 -0.75 4.56 5.04 2dlaA1 TYR 155 HB2 -0.07 -0.01 0.01 -0.04 3.06 2.95 2dlaA1 TYR 155 HB3 0.04 0.04 0.15 -0.04 2.98 3.17 2dlaA1 TYR 155 HD2 0.11 0.09 -0.04 -0.04 7.15 7.27 2dlaA1 TYR 155 HE2 0.24 -0.08 -0.06 -0.04 6.85 6.91 2dlaA1 TYR 156 H 0.24 0.20 0.20 -0.55 8.29 8.38 2dlaA1 TYR 156 HA 0.04 0.18 0.87 -0.75 4.56 4.90 2dlaA1 TYR 156 HB2 -0.05 0.05 0.03 -0.04 3.06 3.06 2dlaA1 TYR 156 HB3 0.01 -0.03 0.16 -0.04 2.98 3.08 2dlaA1 TYR 156 HD2 -0.26 -0.01 -0.08 -0.04 7.15 6.76 2dlaA1 TYR 156 HE2 -0.64 -0.04 -0.08 -0.04 6.85 6.06 2dlaA1 ILE 157 H -0.34 0.24 0.20 -0.55 8.25 7.80 2dlaA1 ILE 157 HA 0.02 0.30 1.09 -0.75 4.18 4.84 2dlaA1 ILE 157 HB -0.13 -0.02 0.02 -0.04 1.89 1.71 2dlaA1 ILE 157 HG12 -0.05 0.00 -0.27 -0.04 1.49 1.12 2dlaA1 ILE 157 HG13 -0.04 0.10 -0.24 -0.04 1.21 0.99 2dlaA1 ILE 157 HG23 -0.05 -0.02 -0.24 -0.04 0.93 0.57 2dlaA1 ILE 157 HD13 -0.07 -0.02 -0.12 -0.04 0.88 0.63 2dlaA1 TYR 158 H 0.15 0.67 0.27 -0.55 8.29 8.83 2dlaA1 TYR 158 HA -0.22 0.07 0.69 -0.75 4.56 4.35 2dlaA1 TYR 158 HB2 -0.61 0.09 -0.20 -0.04 3.06 2.29 2dlaA1 TYR 158 HB3 -0.06 0.05 -0.05 -0.04 2.98 2.88 2dlaA1 TYR 158 HD2 0.03 0.05 -0.05 -0.04 7.15 7.14 2dlaA1 TYR 158 HE2 -0.01 0.01 -0.01 -0.04 6.85 6.79 2dlaA1 GLU 159 H -0.71 0.16 0.14 -0.55 8.60 7.64 2dlaA1 GLU 159 HA -0.33 0.04 0.36 -0.75 4.29 3.61 2dlaA1 GLU 159 HB2 -0.30 0.00 -0.36 -0.04 2.09 1.40 2dlaA1 GLU 159 HB3 -0.09 0.05 0.25 -0.04 1.99 2.15 2dlaA1 GLU 159 HG2 -0.21 0.02 0.07 -0.04 2.34 2.18 2dlaA1 GLU 159 HG3 -0.68 -0.03 0.06 -0.04 2.34 1.65 2dlaA1 GLY 160 H -0.12 0.03 -0.29 -0.55 8.43 7.51 2dlaA1 GLY 160 HA2 -0.05 -0.02 0.27 -0.51 4.01 3.69 2dlaA1 GLY 160 HA3 -0.05 0.09 0.38 -0.51 4.01 3.93 2dlaA1 ARG 161 H 0.06 0.53 -0.24 -0.55 8.46 8.25 2dlaA1 ARG 161 HA 0.00 0.05 1.03 -0.75 4.34 4.67 2dlaA1 ARG 161 HB2 -0.01 0.02 -0.06 -0.04 1.90 1.81 2dlaA1 ARG 161 HB3 -0.01 0.09 0.02 -0.04 1.80 1.85 2dlaA1 ARG 161 HG2 -0.00 0.00 -0.29 -0.04 1.67 1.34 2dlaA1 ARG 161 HG3 0.01 0.20 -0.22 -0.04 1.67 1.62 2dlaA1 ARG 161 HD2 -0.00 0.02 -0.09 -0.04 3.22 3.10 2dlaA1 ARG 161 HD3 -0.03 -0.01 -0.15 -0.04 3.22 2.98 2dlaA1 VAL 162 H 0.01 0.45 0.28 -0.55 8.24 8.43 2dlaA1 VAL 162 HA 0.13 0.19 0.93 -0.75 4.13 4.63 2dlaA1 VAL 162 HB -0.04 -0.03 -0.14 -0.04 2.12 1.87 2dlaA1 VAL 162 HG13 -0.19 0.03 -0.07 -0.04 0.97 0.70 2dlaA1 VAL 162 HG23 -0.25 0.01 -0.05 -0.04 0.95 0.63 2dlaA1 TYR 163 H 0.49 0.69 0.39 -0.55 8.29 9.30 2dlaA1 TYR 163 HA 0.18 0.27 0.98 -0.75 4.56 5.24 2dlaA1 TYR 163 HB2 0.37 -0.02 0.18 -0.04 3.06 3.56 2dlaA1 TYR 163 HB3 0.22 0.01 0.03 -0.04 2.98 3.20 2dlaA1 TYR 163 HD2 0.27 0.06 -0.08 -0.04 7.15 7.36 2dlaA1 TYR 163 HE2 0.26 0.08 -0.04 -0.04 6.85 7.11 2dlaA1 LEU 164 H 0.22 0.70 0.20 -0.55 8.37 8.95 2dlaA1 LEU 164 HA 0.28 0.16 0.88 -0.75 4.35 4.92 2dlaA1 LEU 164 HB2 0.17 -0.04 -0.18 -0.04 1.64 1.55 2dlaA1 LEU 164 HB3 0.20 -0.04 -0.09 -0.04 1.64 1.66 2dlaA1 LEU 164 HG 0.17 0.03 -0.60 -0.04 1.64 1.20 2dlaA1 LEU 164 HD13 0.13 -0.00 -0.29 -0.04 0.93 0.73 2dlaA1 LEU 164 HD23 0.24 0.10 -0.21 -0.04 0.89 0.99 2dlaA1 LYS 165 H 0.17 0.18 0.16 -0.55 8.42 8.38 2dlaA1 LYS 165 HA 0.12 0.06 0.63 -0.75 4.32 4.38 2dlaA1 LYS 165 HB2 0.11 -0.12 0.13 -0.04 1.87 1.95 2dlaA1 LYS 165 HB3 0.08 0.00 0.11 -0.04 1.79 1.95 2dlaA1 LYS 165 HG2 0.03 0.07 -0.04 -0.04 1.46 1.47 2dlaA1 LYS 165 HG3 0.05 0.03 0.07 -0.04 1.46 1.57 2dlaA1 LYS 165 HD2 0.08 -0.06 0.06 -0.04 1.69 1.72 2dlaA1 LYS 165 HD3 0.06 0.01 0.04 -0.04 1.68 1.75 2dlaA1 LYS 165 HE2 0.14 -0.00 0.06 -0.04 2.99 3.14 2dlaA1 LYS 165 HE3 0.11 0.04 0.08 -0.04 2.99 3.18 2dlaA1 ARG 166 H 0.19 0.22 0.20 -0.55 8.46 8.52 2dlaA1 ARG 166 HA 0.08 0.09 0.32 -0.75 4.34 4.08 2dlaA1 ARG 166 HB2 0.28 0.07 0.18 -0.04 1.90 2.39 2dlaA1 ARG 166 HB3 0.11 -0.04 0.14 -0.04 1.80 1.97 2dlaA1 ARG 166 HG2 0.06 0.02 -0.07 -0.04 1.67 1.64 2dlaA1 ARG 166 HG3 0.01 -0.06 0.01 -0.04 1.67 1.60 2dlaA1 ARG 166 HD2 0.11 0.03 0.05 -0.04 3.22 3.36 2dlaA1 ARG 166 HD3 0.28 -0.02 0.05 -0.04 3.22 3.49 2dlaA1 GLU 167 H 0.08 0.07 -0.25 -0.55 8.60 7.95 2dlaA1 GLU 167 HA 0.04 0.11 0.37 -0.75 4.29 4.05 2dlaA1 GLU 167 HB2 0.08 -0.07 0.07 -0.04 2.09 2.12 2dlaA1 GLU 167 HB3 0.06 0.07 0.02 -0.04 1.99 2.10 2dlaA1 GLU 167 HG2 0.05 0.08 0.03 -0.04 2.34 2.46 2dlaA1 GLU 167 HG3 0.05 0.04 0.04 -0.04 2.34 2.43 2dlaA1 ASP 168 H 0.11 0.06 -0.14 -0.55 8.40 7.88 2dlaA1 ASP 168 HA 0.10 0.03 0.31 -0.75 4.63 4.32 2dlaA1 ASP 168 HB2 0.19 0.01 0.07 -0.04 2.71 2.95 2dlaA1 ASP 168 HB3 0.24 0.03 0.00 -0.04 2.70 2.93 2dlaA1 LEU 169 H 0.02 0.46 -0.37 -0.55 8.37 7.93 2dlaA1 LEU 169 HA -0.00 -0.01 0.26 -0.75 4.35 3.85 2dlaA1 LEU 169 HB2 -0.30 -0.01 -0.07 -0.04 1.64 1.22 2dlaA1 LEU 169 HB3 -0.33 0.09 0.06 -0.04 1.64 1.42 2dlaA1 LEU 169 HG -0.24 -0.03 -0.10 -0.04 1.64 1.23 2dlaA1 LEU 169 HD13 -1.01 0.01 -0.12 -0.04 0.93 -0.23 2dlaA1 LEU 169 HD23 -0.07 -0.02 -0.14 -0.04 0.89 0.63 2dlaA1 ILE 170 H -0.04 0.56 -0.03 -0.55 8.25 8.18 2dlaA1 ILE 170 HA 0.13 -0.02 0.36 -0.75 4.18 3.90 2dlaA1 ILE 170 HB 0.03 0.10 0.19 -0.04 1.89 2.17 2dlaA1 ILE 170 HG12 -0.07 -0.02 0.05 -0.04 1.49 1.40 2dlaA1 ILE 170 HG13 -0.09 0.06 0.08 -0.04 1.21 1.22 2dlaA1 ILE 170 HG23 0.11 -0.01 -0.10 -0.04 0.93 0.89 2dlaA1 ILE 170 HD13 -0.01 -0.01 0.00 -0.04 0.88 0.82 2dlaA1 ARG 171 H 0.06 0.69 -0.03 -0.55 8.46 8.63 2dlaA1 ARG 171 HA 0.06 -0.01 0.31 -0.75 4.34 3.94 2dlaA1 ARG 171 HB2 0.06 0.04 0.03 -0.04 1.90 1.99 2dlaA1 ARG 171 HB3 0.05 0.02 0.08 -0.04 1.80 1.91 2dlaA1 ARG 171 HG2 0.04 -0.01 0.02 -0.04 1.67 1.67 2dlaA1 ARG 171 HG3 0.05 -0.03 -0.04 -0.04 1.67 1.61 2dlaA1 ARG 171 HD2 0.01 0.06 -0.33 -0.04 3.22 2.92 2dlaA1 ARG 171 HD3 0.01 -0.01 -0.10 -0.04 3.22 3.08 2dlaA1 ILE 172 H 0.05 0.74 -0.21 -0.55 8.25 8.28 2dlaA1 ILE 172 HA -0.06 0.03 0.43 -0.75 4.18 3.82 2dlaA1 ILE 172 HB 0.03 0.14 0.15 -0.04 1.89 2.17 2dlaA1 ILE 172 HG12 -0.22 -0.03 -0.04 -0.04 1.49 1.16 2dlaA1 ILE 172 HG13 -0.02 0.06 0.03 -0.04 1.21 1.23 2dlaA1 ILE 172 HG23 -0.07 -0.04 -0.23 -0.04 0.93 0.55 2dlaA1 ILE 172 HD13 -0.10 -0.04 -0.13 -0.04 0.88 0.57 2dlaA1 TRP 173 H 0.22 0.96 0.12 -0.55 7.97 8.72 2dlaA1 TRP 173 HA -0.03 -0.07 0.37 -0.75 4.62 4.13 2dlaA1 TRP 173 HB2 -0.06 -0.03 0.05 -0.04 3.23 3.15 2dlaA1 TRP 173 HB3 -0.06 0.12 0.09 -0.04 3.23 3.34 2dlaA1 TRP 173 HD1 -0.02 -0.04 -0.02 -0.04 7.22 7.09 2dlaA1 TRP 173 HE1 0.00 -0.17 -0.02 -0.04 10.20 9.98 2dlaA1 TRP 173 HE3 -0.06 0.11 -0.16 -0.04 7.59 7.44 2dlaA1 TRP 173 HZ2 -0.13 -0.14 0.07 -0.04 7.44 7.20 2dlaA1 TRP 173 HZ3 -0.22 0.04 -0.03 -0.04 7.13 6.88 2dlaA1 TRP 173 HH2 -0.67 0.02 0.01 -0.04 7.19 6.51 2dlaA1 SER 174 H 0.11 0.68 -0.46 -0.55 8.46 8.24 2dlaA1 SER 174 HA -0.29 -0.05 0.42 -0.75 4.49 3.81 2dlaA1 SER 174 HB2 0.02 0.31 0.12 -0.04 3.95 4.35 2dlaA1 SER 174 HB3 0.02 -0.09 0.03 -0.04 3.93 3.84 2dlaA1 LYS 175 H -0.11 0.55 -0.18 -0.55 8.42 8.12 2dlaA1 LYS 175 HA -0.12 0.01 0.51 -0.75 4.32 3.96 2dlaA1 LYS 175 HB2 -0.13 0.04 0.10 -0.04 1.87 1.85 2dlaA1 LYS 175 HB3 -0.10 0.01 0.16 -0.04 1.79 1.82 2dlaA1 LYS 175 HG2 -0.07 0.16 0.25 -0.04 1.46 1.76 2dlaA1 LYS 175 HG3 -0.09 -0.03 0.09 -0.04 1.46 1.38 2dlaA1 LYS 175 HD2 -0.05 -0.08 0.01 -0.04 1.69 1.52 2dlaA1 LYS 175 HD3 -0.03 0.01 0.02 -0.04 1.68 1.63 2dlaA1 LYS 175 HE2 -0.06 -0.02 0.05 -0.04 2.99 2.92 2dlaA1 LYS 175 HE3 -0.07 0.07 0.10 -0.04 2.99 3.05 2dlaA1 ALA 176 H -0.31 0.32 -0.26 -0.55 8.40 7.60 2dlaA1 ALA 176 HA -0.23 0.09 0.51 -0.75 4.34 3.95 2dlaA1 ALA 176 HB3 -0.30 0.03 0.06 -0.04 1.41 1.15 2dlaA1 PHE 177 H -0.65 0.48 -0.11 -0.55 8.34 7.50 2dlaA1 PHE 177 HA -0.54 -0.01 0.43 -0.75 4.62 3.74 2dlaA1 PHE 177 HB2 -1.72 0.02 0.09 -0.04 3.15 1.49 2dlaA1 PHE 177 HB3 -0.71 0.14 0.19 -0.04 3.06 2.64 2dlaA1 PHE 177 HD2 -0.08 -0.01 -0.04 -0.04 7.28 7.12 2dlaA1 PHE 177 HE2 -0.03 0.03 -0.04 -0.04 7.38 7.29 2dlaA1 PHE 177 HZ 0.35 0.00 -0.10 -0.04 7.32 7.53 2dlaA1 GLU 178 H -0.18 0.70 0.02 -0.55 8.60 8.59 2dlaA1 GLU 178 HA -0.28 -0.00 0.39 -0.75 4.29 3.64 2dlaA1 GLU 178 HB2 -0.12 0.09 0.12 -0.04 2.09 2.13 2dlaA1 GLU 178 HB3 -0.09 -0.03 0.03 -0.04 1.99 1.86 2dlaA1 GLU 178 HG2 0.04 -0.07 0.04 -0.04 2.34 2.31 2dlaA1 GLU 178 HG3 0.02 0.24 0.15 -0.04 2.34 2.71 2dlaA1 ARG 179 H -0.27 0.37 -0.46 -0.55 8.46 7.55 2dlaA1 ARG 179 HA -0.19 0.04 0.46 -0.75 4.34 3.90 2dlaA1 ARG 179 HB2 -0.23 0.17 0.19 -0.04 1.90 1.99 2dlaA1 ARG 179 HB3 -0.20 -0.06 -0.02 -0.04 1.80 1.48 2dlaA1 ARG 179 HG2 -0.14 -0.07 0.06 -0.04 1.67 1.49 2dlaA1 ARG 179 HG3 -0.14 0.15 0.10 -0.04 1.67 1.73 2dlaA1 ARG 179 HD2 -0.13 -0.05 0.01 -0.04 3.22 3.01 2dlaA1 ARG 179 HD3 -0.10 -0.04 0.03 -0.04 3.22 3.06 2dlaA1 ASN 180 H -0.50 0.49 -0.16 -0.55 8.53 7.82 2dlaA1 ASN 180 HA -0.50 -0.02 0.45 -0.75 4.76 3.94 2dlaA1 ASN 180 HB2 -1.25 0.10 0.20 -0.04 2.88 1.90 2dlaA1 ASN 180 HB3 -2.81 -0.08 -0.02 -0.04 2.79 -0.16 2dlaA1 ASN 180 HD21 -0.21 -0.02 -0.05 -0.04 7.03 6.71 2dlaA1 ASN 180 HD22 -0.43 -0.12 -0.07 -0.04 7.74 7.08 2dlaA1 VAL 181 H -0.61 0.75 -0.09 -0.55 8.24 7.73 2dlaA1 VAL 181 HA 0.02 -0.03 0.33 -0.75 4.13 3.70 2dlaA1 VAL 181 HB -0.33 0.16 0.12 -0.04 2.12 2.03 2dlaA1 VAL 181 HG13 -0.10 -0.01 -0.17 -0.04 0.97 0.65 2dlaA1 VAL 181 HG23 -0.62 0.02 -0.06 -0.04 0.95 0.25 2dlaA1 GLU 182 H -0.24 0.41 -0.42 -0.55 8.60 7.80 2dlaA1 GLU 182 HA -0.12 0.04 0.57 -0.75 4.29 4.03 2dlaA1 GLU 182 HB2 -0.16 0.15 0.21 -0.04 2.09 2.25 2dlaA1 GLU 182 HB3 -0.14 -0.05 0.01 -0.04 1.99 1.77 2dlaA1 GLU 182 HG2 -0.12 -0.01 0.03 -0.04 2.34 2.20 2dlaA1 GLU 182 HG3 -0.13 0.07 0.04 -0.04 2.34 2.28 2dlaA1 ARG 183 H -0.19 0.69 0.12 -0.55 8.46 8.52 2dlaA1 ARG 183 HA -0.09 -0.00 0.39 -0.75 4.34 3.89 2dlaA1 ARG 183 HB2 -0.15 0.02 0.15 -0.04 1.90 1.88 2dlaA1 ARG 183 HB3 -0.07 -0.06 0.06 -0.04 1.80 1.68 2dlaA1 ARG 183 HG2 -0.12 -0.04 0.05 -0.04 1.67 1.52 2dlaA1 ARG 183 HG3 -0.19 0.17 -0.07 -0.04 1.67 1.54 2dlaA1 ARG 183 HD2 -0.11 -0.02 -0.01 -0.04 3.22 3.04 2dlaA1 ARG 183 HD3 -0.08 -0.03 0.01 -0.04 3.22 3.08 2dlaA1 GLY 184 H -0.08 0.70 -0.27 -0.55 8.43 8.23 2dlaA1 GLY 184 HA2 0.07 -0.02 0.35 -0.51 4.01 3.91 2dlaA1 GLY 184 HA3 0.10 0.07 0.23 -0.51 4.01 3.90 2dlaA1 VAL 185 H -0.07 0.62 -0.01 -0.55 8.24 8.23 2dlaA1 VAL 185 HA -0.09 0.03 0.37 -0.75 4.13 3.69 2dlaA1 VAL 185 HB -0.08 0.07 0.16 -0.04 2.12 2.23 2dlaA1 VAL 185 HG13 -0.06 -0.02 -0.26 -0.04 0.97 0.59 2dlaA1 VAL 185 HG23 -0.11 0.06 0.07 -0.04 0.95 0.92 2dlaA1 ASN 186 H -0.05 0.53 -0.27 -0.55 8.53 8.19 2dlaA1 ASN 186 HA -0.00 0.10 0.66 -0.75 4.76 4.76 2dlaA1 ASN 186 HB2 -0.07 0.16 0.11 -0.04 2.88 3.04 2dlaA1 ASN 186 HB3 -0.07 -0.07 0.08 -0.04 2.79 2.69 2dlaA1 ASN 186 HD21 -0.16 -0.01 0.01 -0.04 7.03 6.84 2dlaA1 ASN 186 HD22 -0.18 -0.04 0.05 -0.04 7.74 7.53 2dlaA1 MET 187 H 0.00 0.43 -0.22 -0.55 8.47 8.14 2dlaA1 MET 187 HA 0.03 0.05 0.61 -0.75 4.52 4.46 2dlaA1 MET 187 HB2 0.05 0.12 0.13 -0.04 2.15 2.40 2dlaA1 MET 187 HB3 0.04 -0.11 0.15 -0.04 2.03 2.07 2dlaA1 MET 187 HG2 0.01 -0.07 0.04 -0.04 2.63 2.57 2dlaA1 MET 187 HG3 0.00 0.52 0.14 -0.04 2.56 3.18 2dlaA1 MET 187 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07 2dlaA1 LEU 188 H 0.01 0.33 -0.60 -0.55 8.37 7.57 2dlaA1 LEU 188 HA -0.02 0.06 0.74 -0.75 4.35 4.38 2dlaA1 LEU 188 HB2 -0.06 0.25 0.09 -0.04 1.64 1.88 2dlaA1 LEU 188 HB3 -0.13 -0.05 0.07 -0.04 1.64 1.49 2dlaA1 LEU 188 HG 0.03 0.05 -0.11 -0.04 1.64 1.57 2dlaA1 LEU 188 HD13 -0.09 -0.01 -0.15 -0.04 0.93 0.64 2dlaA1 LEU 188 HD23 -0.06 -0.02 -0.02 -0.04 0.89 0.75 2dlaA1 TYR 189 H 0.13 0.31 -0.30 -0.55 8.29 7.88 2dlaA1 TYR 189 HA -0.03 0.13 0.58 -0.75 4.56 4.49 2dlaA1 TYR 189 HB2 -0.03 0.08 0.19 -0.04 3.06 3.26 2dlaA1 TYR 189 HB3 -0.02 0.17 0.19 -0.04 2.98 3.28 2dlaA1 TYR 189 HD2 0.01 0.10 -0.08 -0.04 7.15 7.14 2dlaA1 TYR 189 HE2 0.02 -0.02 -0.00 -0.04 6.85 6.80 2dlaA1 GLU 190 H 0.10 0.18 -0.33 -0.55 8.60 8.00 2dlaA1 GLU 190 HA 0.04 0.08 0.39 -0.75 4.29 4.05 2dlaA1 GLU 190 HB2 0.02 -0.01 0.08 -0.04 2.09 2.14 2dlaA1 GLU 190 HB3 0.03 -0.02 0.02 -0.04 1.99 1.98 2dlaA1 GLU 190 HG2 0.08 0.07 0.07 -0.04 2.34 2.51 2dlaA1 GLU 190 HG3 0.05 -0.01 0.06 -0.04 2.34 2.40 2dlaA1 ILE 191 H -0.03 0.18 -0.22 -0.55 8.25 7.63 2dlaA1 ILE 191 HA -0.04 0.16 0.74 -0.75 4.18 4.29 2dlaA1 ILE 191 HB -0.02 -0.05 0.14 -0.04 1.89 1.91 2dlaA1 ILE 191 HG12 -0.04 0.04 -0.00 -0.04 1.49 1.45 2dlaA1 ILE 191 HG13 -0.08 0.12 -0.36 -0.04 1.21 0.86 2dlaA1 ILE 191 HG23 -0.01 -0.00 -0.03 -0.04 0.93 0.85 2dlaA1 ILE 191 HD13 -0.04 -0.01 -0.08 -0.04 0.88 0.71 2dlaA1 ARG 192 H -0.11 0.26 -0.65 -0.55 8.46 7.41 2dlaA1 ARG 192 HA -0.11 0.02 0.28 -0.75 4.34 3.78 2dlaA1 ARG 192 HB2 0.10 -0.06 0.05 -0.04 1.90 1.95 2dlaA1 ARG 192 HB3 -0.12 0.13 0.18 -0.04 1.80 1.95 2dlaA1 ARG 192 HG2 -0.33 0.01 0.11 -0.04 1.67 1.41 2dlaA1 ARG 192 HG3 -0.30 0.23 0.02 -0.04 1.67 1.58 2dlaA1 ARG 192 HD2 0.01 -0.03 -0.47 -0.04 3.22 2.68 2dlaA1 ARG 192 HD3 0.28 -0.04 -0.13 -0.04 3.22 3.28 2dlaA1 ASP 193 H -0.03 -0.01 -0.97 -0.55 8.40 6.84 2dlaA1 ASP 193 HA 0.04 0.15 0.64 -0.75 4.63 4.70 2dlaA1 ASP 193 HB2 -0.02 -0.03 0.05 -0.04 2.71 2.66 2dlaA1 ASP 193 HB3 -0.02 -0.02 0.02 -0.04 2.70 2.64 2dlaA1 GLU 194 H -0.00 0.25 0.07 -0.55 8.60 8.37 2dlaA1 GLU 194 HA 0.02 0.06 0.43 -0.75 4.29 4.04 2dlaA1 GLU 194 HB2 -0.00 0.06 0.13 -0.04 2.09 2.23 2dlaA1 GLU 194 HB3 0.01 -0.03 0.13 -0.04 1.99 2.06 2dlaA1 GLU 194 HG2 0.01 -0.05 0.05 -0.04 2.34 2.30 2dlaA1 GLU 194 HG3 0.01 0.01 0.05 -0.04 2.34 2.36 2dlaA1 LEU 195 H 0.07 0.14 -0.91 -0.55 8.37 7.12 2dlaA1 LEU 195 HA 0.10 0.08 0.50 -0.75 4.35 4.28 2dlaA1 LEU 195 HB2 0.22 0.11 -0.01 -0.04 1.64 1.91 2dlaA1 LEU 195 HB3 0.21 -0.09 0.03 -0.04 1.64 1.75 2dlaA1 LEU 195 HG -0.06 0.03 -0.12 -0.04 1.64 1.44 2dlaA1 LEU 195 HD13 -0.47 -0.00 0.01 -0.04 0.93 0.43 2dlaA1 LEU 195 HD23 -0.30 -0.02 -0.12 -0.04 0.89 0.41 2dlaA1 PRO 196 HA 0.11 0.14 0.48 -0.51 4.44 4.66 2dlaA1 PRO 196 HB2 0.16 -0.18 0.11 -0.04 2.28 2.32 2dlaA1 PRO 196 HB3 0.08 0.03 0.18 -0.04 2.02 2.27 2dlaA1 PRO 196 HG2 0.09 0.13 0.16 -0.04 2.03 2.37 2dlaA1 PRO 196 HG3 0.09 0.11 0.12 -0.04 2.03 2.30 2dlaA1 PRO 196 HD2 0.53 0.04 0.22 -0.04 3.68 4.42 2dlaA1 PRO 196 HD3 0.19 0.26 0.26 -0.04 3.65 4.31 2dlaA1 GLU 197 H 0.09 0.19 0.17 -0.55 8.60 8.50 2dlaA1 GLU 197 HA 0.07 0.12 0.35 -0.75 4.29 4.08 2dlaA1 GLU 197 HB2 0.05 0.05 0.16 -0.04 2.09 2.30 2dlaA1 GLU 197 HB3 0.06 -0.01 0.04 -0.04 1.99 2.04 2dlaA1 GLU 197 HG2 0.03 -0.04 0.04 -0.04 2.34 2.33 2dlaA1 GLU 197 HG3 0.02 0.04 0.08 -0.04 2.34 2.44 2dlaA1 PHE 198 H 0.19 0.01 -0.66 -0.55 8.34 7.33 2dlaA1 PHE 198 HA -0.08 0.02 0.35 -0.75 4.62 4.16 2dlaA1 PHE 198 HB2 -0.15 0.03 0.09 -0.04 3.15 3.08 2dlaA1 PHE 198 HB3 -0.28 0.02 0.10 -0.04 3.06 2.87 2dlaA1 PHE 198 HD2 -0.98 -0.02 -0.00 -0.04 7.28 6.24 2dlaA1 PHE 198 HE2 -0.37 -0.03 -0.17 -0.04 7.38 6.76 2dlaA1 PHE 198 HZ -0.16 0.02 -0.17 -0.04 7.32 6.97 2dlaA1 TYR 199 H 0.08 0.27 -0.04 -0.55 8.29 8.05 2dlaA1 TYR 199 HA -0.33 -0.01 0.32 -0.75 4.56 3.78 2dlaA1 TYR 199 HB2 0.08 0.13 -0.01 -0.04 3.06 3.22 2dlaA1 TYR 199 HB3 -0.12 0.08 -0.24 -0.04 2.98 2.66 2dlaA1 TYR 199 HD2 0.06 0.03 0.05 -0.04 7.15 7.25 2dlaA1 TYR 199 HE2 0.06 0.12 0.14 -0.04 6.85 7.13 2dlaA1 ARG 200 H 0.19 0.27 -0.43 -0.55 8.46 7.94 2dlaA1 ARG 200 HA 0.28 0.10 0.53 -0.75 4.34 4.49 2dlaA1 ARG 200 HB2 0.14 0.07 0.04 -0.04 1.90 2.12 2dlaA1 ARG 200 HB3 0.05 0.08 0.05 -0.04 1.80 1.95 2dlaA1 ARG 200 HG2 -0.02 -0.04 -0.04 -0.04 1.67 1.53 2dlaA1 ARG 200 HG3 0.02 -0.03 0.12 -0.04 1.67 1.73 2dlaA1 ARG 200 HD2 -0.11 -0.00 0.01 -0.04 3.22 3.07 2dlaA1 ARG 200 HD3 -0.16 -0.02 0.02 -0.04 3.22 3.01 2dlaA1 LYS 201 H -0.08 0.56 -0.06 -0.55 8.42 8.29 2dlaA1 LYS 201 HA -0.04 0.03 0.53 -0.75 4.32 4.08 2dlaA1 LYS 201 HB2 -0.17 0.15 0.23 -0.04 1.87 2.03 2dlaA1 LYS 201 HB3 -0.08 -0.11 0.02 -0.04 1.79 1.58 2dlaA1 LYS 201 HG2 -0.02 -0.05 0.04 -0.04 1.46 1.40 2dlaA1 LYS 201 HG3 -0.02 0.38 0.10 -0.04 1.46 1.88 2dlaA1 LYS 201 HD2 0.01 -0.04 -0.04 -0.04 1.69 1.59 2dlaA1 LYS 201 HD3 -0.01 -0.06 0.00 -0.04 1.68 1.58 2dlaA1 LYS 201 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 2dlaA1 LYS 201 HE3 0.02 -0.00 -0.04 -0.04 2.99 2.92 2dlaA1 VAL 202 H -0.35 0.54 -0.04 -0.55 8.24 7.84 2dlaA1 VAL 202 HA -0.18 -0.05 0.37 -0.75 4.13 3.51 2dlaA1 VAL 202 HB -0.28 0.19 0.09 -0.04 2.12 2.08 2dlaA1 VAL 202 HG13 -0.11 -0.02 -0.16 -0.04 0.97 0.63 2dlaA1 VAL 202 HG23 -0.93 0.02 -0.07 -0.04 0.95 -0.07 2dlaA1 LEU 203 H -0.04 0.49 -0.26 -0.55 8.37 8.02 2dlaA1 LEU 203 HA 0.00 -0.01 0.38 -0.75 4.35 3.96 2dlaA1 LEU 203 HB2 0.08 0.25 0.26 -0.04 1.64 2.18 2dlaA1 LEU 203 HB3 0.09 0.14 0.21 -0.04 1.64 2.04 2dlaA1 LEU 203 HG 0.06 -0.07 -0.20 -0.04 1.64 1.38 2dlaA1 LEU 203 HD13 0.04 -0.04 0.03 -0.04 0.93 0.92 2dlaA1 LEU 203 HD23 0.16 0.07 -0.02 -0.04 0.89 1.06 2dlaA1 GLY 204 H -0.00 0.49 -0.15 -0.55 8.43 8.23 2dlaA1 GLY 204 HA2 0.01 -0.02 0.40 -0.51 4.01 3.89 2dlaA1 GLY 204 HA3 0.00 0.08 0.34 -0.51 4.01 3.93 2dlaA1 GLU 205 H -0.02 0.47 -0.37 -0.55 8.60 8.13 2dlaA1 GLU 205 HA 0.03 0.03 0.48 -0.75 4.29 4.07 2dlaA1 GLU 205 HB2 -0.03 0.13 0.11 -0.04 2.09 2.25 2dlaA1 GLU 205 HB3 -0.02 0.06 0.03 -0.04 1.99 2.02 2dlaA1 GLU 205 HG2 -0.00 -0.08 -0.07 -0.04 2.34 2.15 2dlaA1 GLU 205 HG3 0.02 -0.03 -0.03 -0.04 2.34 2.26 2dlaA1 ILE 206 H 0.02 0.52 -0.11 -0.55 8.25 8.13 2dlaA1 ILE 206 HA 0.07 0.02 0.48 -0.75 4.18 4.00 2dlaA1 ILE 206 HB 0.04 0.13 0.17 -0.04 1.89 2.19 2dlaA1 ILE 206 HG12 -0.02 -0.09 -0.00 -0.04 1.49 1.34 2dlaA1 ILE 206 HG13 -0.01 0.41 0.12 -0.04 1.21 1.68 2dlaA1 ILE 206 HG23 0.06 -0.03 -0.03 -0.04 0.93 0.90 2dlaA1 ILE 206 HD13 -0.01 -0.02 -0.07 -0.04 0.88 0.74 2dlaA1 GLN 207 H 0.05 0.58 -0.02 -0.55 8.47 8.54 2dlaA1 GLN 207 HA 0.05 -0.05 0.36 -0.75 4.36 3.97 2dlaA1 GLN 207 HB2 0.03 0.15 0.17 -0.04 2.15 2.45 2dlaA1 GLN 207 HB3 0.01 -0.02 -0.02 -0.04 2.02 1.95 2dlaA1 GLN 207 HG2 0.01 -0.06 0.03 -0.04 2.40 2.34 2dlaA1 GLN 207 HG3 0.03 -0.02 0.05 -0.04 2.39 2.42 2dlaA1 GLN 207 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 2dlaA1 GLN 207 HE22 0.01 0.01 0.04 -0.04 7.69 7.71 2dlaA1 ALA 208 H 0.06 0.51 -0.27 -0.55 8.40 8.15 2dlaA1 ALA 208 HA 0.04 -0.00 0.38 -0.75 4.34 4.00 2dlaA1 ALA 208 HB3 0.05 0.05 0.10 -0.04 1.41 1.58 2dlaA1 PHE 209 H 0.22 0.39 -0.37 -0.55 8.34 8.02 2dlaA1 PHE 209 HA 0.04 0.02 0.45 -0.75 4.62 4.37 2dlaA1 PHE 209 HB2 0.03 0.05 0.15 -0.04 3.15 3.34 2dlaA1 PHE 209 HB3 0.04 0.17 0.25 -0.04 3.06 3.48 2dlaA1 PHE 209 HD2 0.05 0.01 -0.05 -0.04 7.28 7.24 2dlaA1 PHE 209 HE2 0.04 0.01 -0.05 -0.04 7.38 7.34 2dlaA1 PHE 209 HZ 0.03 -0.01 -0.07 -0.04 7.32 7.23 2dlaA1 ALA 210 H 0.23 0.60 0.02 -0.55 8.40 8.70 2dlaA1 ALA 210 HA 0.08 -0.01 0.36 -0.75 4.34 4.02 2dlaA1 ALA 210 HB3 0.13 0.03 0.07 -0.04 1.41 1.59 2dlaA1 GLU 211 H 0.03 0.56 -0.25 -0.55 8.60 8.39 2dlaA1 GLU 211 HA 0.02 -0.01 0.45 -0.75 4.29 3.99 2dlaA1 GLU 211 HB2 0.01 0.16 0.13 -0.04 2.09 2.34 2dlaA1 GLU 211 HB3 -0.00 -0.03 -0.00 -0.04 1.99 1.91 2dlaA1 GLU 211 HG2 -0.05 -0.06 0.03 -0.04 2.34 2.22 2dlaA1 GLU 211 HG3 -0.02 0.15 0.04 -0.04 2.34 2.47 2dlaA1 GLU 212 H -0.04 0.51 -0.11 -0.55 8.60 8.41 2dlaA1 GLU 212 HA -0.02 -0.01 0.42 -0.75 4.29 3.93 2dlaA1 GLU 212 HB2 -0.19 0.18 0.26 -0.04 2.09 2.29 2dlaA1 GLU 212 HB3 -0.08 -0.07 0.02 -0.04 1.99 1.81 2dlaA1 GLU 212 HG2 -0.00 -0.07 0.05 -0.04 2.34 2.28 2dlaA1 GLU 212 HG3 0.00 0.23 0.16 -0.04 2.34 2.69 2dlaA1 GLU 213 H -0.30 0.72 -0.04 -0.55 8.60 8.43 2dlaA1 GLU 213 HA -0.20 0.00 0.38 -0.75 4.29 3.72 2dlaA1 GLU 213 HB2 -0.71 0.02 0.03 -0.04 2.09 1.38 2dlaA1 GLU 213 HB3 -0.11 0.05 0.12 -0.04 1.99 2.00 2dlaA1 GLU 213 HG2 -0.16 -0.02 -0.02 -0.04 2.34 2.09 2dlaA1 GLU 213 HG3 -0.20 -0.02 -0.03 -0.04 2.34 2.06 2dlaA1 PHE 214 H 0.24 0.90 0.03 -0.55 8.34 8.96 2dlaA1 PHE 214 HA 0.16 0.00 0.44 -0.75 4.62 4.47 2dlaA1 PHE 214 HB2 -0.03 0.12 0.21 -0.04 3.15 3.41 2dlaA1 PHE 214 HB3 -0.05 -0.02 -0.04 -0.04 3.06 2.90 2dlaA1 PHE 214 HD2 -0.08 0.11 0.04 -0.04 7.28 7.30 2dlaA1 PHE 214 HE2 0.08 -0.02 -0.00 -0.04 7.38 7.39 2dlaA1 PHE 214 HZ 0.06 -0.02 -0.01 -0.04 7.32 7.31 2dlaA1 GLY 215 H 0.13 0.92 0.06 -0.55 8.43 9.00 2dlaA1 GLY 215 HA2 0.10 -0.04 0.35 -0.51 4.01 3.91 2dlaA1 GLY 215 HA3 0.05 0.06 0.33 -0.51 4.01 3.95 2dlaA1 ARG 216 H 0.03 0.44 -0.54 -0.55 8.46 7.84 2dlaA1 ARG 216 HA 0.02 0.07 0.58 -0.75 4.34 4.26 2dlaA1 ARG 216 HB2 -0.01 -0.00 0.09 -0.04 1.90 1.93 2dlaA1 ARG 216 HB3 -0.03 0.15 0.18 -0.04 1.80 2.05 2dlaA1 ARG 216 HG2 -0.02 -0.02 -0.31 -0.04 1.67 1.27 2dlaA1 ARG 216 HG3 -0.01 -0.05 0.01 -0.04 1.67 1.58 2dlaA1 ARG 216 HD2 -0.02 -0.05 -0.03 -0.04 3.22 3.07 2dlaA1 ARG 216 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.12 2dlaA1 LYS 217 H -0.00 0.51 0.11 -0.55 8.42 8.49 2dlaA1 LYS 217 HA -0.07 0.03 0.55 -0.75 4.32 4.08 2dlaA1 LYS 217 HB2 -0.19 -0.04 0.15 -0.04 1.87 1.74 2dlaA1 LYS 217 HB3 -0.12 -0.01 0.14 -0.04 1.79 1.76 2dlaA1 LYS 217 HG2 -0.08 0.18 0.20 -0.04 1.46 1.72 2dlaA1 LYS 217 HG3 -0.31 -0.01 -0.13 -0.04 1.46 0.97 2dlaA1 LYS 217 HD2 -0.43 -0.06 -0.04 -0.04 1.69 1.13 2dlaA1 LYS 217 HD3 -0.26 -0.04 -0.00 -0.04 1.68 1.34 2dlaA1 LYS 217 HE2 -0.15 -0.02 0.02 -0.04 2.99 2.80 2dlaA1 LYS 217 HE3 -0.22 0.13 -0.11 -0.04 2.99 2.75 2dlaA1 PHE 218 H 0.21 0.34 -0.39 -0.55 8.34 7.95 2dlaA1 PHE 218 HA -0.01 0.15 0.82 -0.75 4.62 4.83 2dlaA1 PHE 218 HB2 0.04 0.13 0.02 -0.04 3.15 3.30 2dlaA1 PHE 218 HB3 0.03 -0.03 -0.00 -0.04 3.06 3.01 2dlaA1 PHE 218 HD2 0.03 0.11 0.02 -0.04 7.28 7.40 2dlaA1 PHE 218 HE2 -0.01 -0.04 -0.01 -0.04 7.38 7.28 2dlaA1 PHE 218 HZ 0.11 -0.04 -0.02 -0.04 7.32 7.34 2dlaA1 GLY 219 H 0.10 0.22 -0.15 -0.55 8.43 8.06 2dlaA1 GLY 219 HA2 0.06 0.15 0.86 -0.51 4.01 4.57 2dlaA1 GLY 219 HA3 0.06 -0.02 0.36 -0.51 4.01 3.90 2dlaA1 GLU 220 H 0.01 0.03 -0.24 -0.55 8.60 7.84 2dlaA1 GLU 220 HA -0.00 0.00 0.38 -0.75 4.29 3.92 2dlaA1 GLU 220 HB2 -0.02 0.62 0.30 -0.04 2.09 2.95 2dlaA1 GLU 220 HB3 -0.04 0.01 0.04 -0.04 1.99 1.95 2dlaA1 GLU 220 HG2 -0.02 -0.50 0.19 -0.04 2.34 1.97 2dlaA1 GLU 220 HG3 -0.02 0.03 0.06 -0.04 2.34 2.37 2dlaA1 ILE 221 H -0.02 0.03 0.08 -0.55 8.25 7.80 2dlaA1 ILE 221 HA -0.02 -0.12 0.39 -0.75 4.18 3.68 2dlaA1 ILE 221 HB -0.03 -0.03 0.01 -0.04 1.89 1.79 2dlaA1 ILE 221 HG12 -0.02 0.01 -0.17 -0.04 1.49 1.28 2dlaA1 ILE 221 HG13 -0.02 -0.07 0.00 -0.04 1.21 1.09 2dlaA1 ILE 221 HG23 -0.03 0.02 -0.18 -0.04 0.93 0.70 2dlaA1 ILE 221 HD13 -0.03 -0.00 -0.02 -0.04 0.88 0.79 2dlaA1 GLN 222 H -0.01 0.02 -0.01 -0.55 8.47 7.93 2dlaA1 GLN 222 HA -0.00 0.12 0.30 -0.75 4.36 4.03 2dlaA1 GLN 222 HB2 0.00 -0.05 0.03 -0.04 2.15 2.08 2dlaA1 GLN 222 HB3 0.00 0.30 -0.08 -0.04 2.02 2.20 2dlaA1 GLN 222 HG2 -0.00 -0.12 -0.54 -0.04 2.40 1.70 2dlaA1 GLN 222 HG3 0.00 -0.08 -0.08 -0.04 2.39 2.19 2dlaA1 GLN 222 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 2dlaA1 GLN 222 HE22 0.00 -0.08 -0.03 -0.04 7.69 7.53