============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. HIS 6 0.900 45.470 38.096 92.907 -99.200 -91.000 HIS 28 0.900 41.478 33.528 84.302 -99.200 -91.000 PHE 59 1.000 23.483 32.650 82.111 -99.200 -91.000 PHE 69 1.000 28.232 35.442 83.454 -99.200 -91.000 HIS 88 0.900 53.699 40.748 99.701 -99.200 -91.000 PHE 108 1.000 54.475 47.756 84.132 -99.200 -91.000 PHE 114 1.000 56.369 48.037 97.192 -99.200 -91.000 HIS 118 0.900 54.194 33.851 91.531 -99.200 -91.000 PHE 121 1.000 55.944 43.438 87.062 -99.200 -91.000 PHE 143 1.000 57.254 44.797 81.332 -99.200 -91.000 HIS 147 0.900 47.520 45.541 70.952 -99.200 -91.000 PHE 148 1.000 43.947 41.225 76.751 -99.200 -91.000 PHE 149 1.000 43.909 43.725 68.704 -99.200 -91.000 PHE 171 1.000 54.839 32.831 73.017 -99.200 -91.000 PHE 177 1.000 45.216 35.771 81.703 -99.200 -91.000 HIS 184 0.900 43.327 31.618 67.407 -99.200 -91.000 PHE 194 1.000 52.861 45.220 69.989 -99.200 -91.000 TYR 203 0.840 42.777 49.969 54.720 -99.200 -91.000 TYR 211 0.840 38.088 62.920 51.617 -99.200 -91.000 TYR 231 0.840 39.464 45.240 53.975 -99.200 -91.000 PHE 236 1.000 38.077 58.166 54.313 -99.200 -91.000 TYR 241 0.840 34.329 50.223 66.110 -99.200 -91.000 PHE 249 1.000 49.996 58.797 71.828 -99.200 -91.000 TRP 254 1.040 53.958 53.658 64.577 -99.200 -91.000 TRP6 254 1.020 52.138 52.783 63.348 -99.200 -91.000 HIS 255 0.900 56.512 62.510 60.660 -99.200 -91.000 HIS 264 0.900 55.264 55.412 59.835 -99.200 -91.000 PHE 279 1.000 39.414 63.986 69.933 -99.200 -91.000 PHE 287 1.000 38.505 61.374 58.294 -99.200 -91.000 TYR 288 0.840 31.572 59.044 56.725 -99.200 -91.000 TYR 290 0.840 29.745 58.344 63.118 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lsjB1 LYS 12 HA 0.02 -0.10 0.19 -0.75 4.32 3.68 1lsjB1 LYS 12 HB2 0.01 -0.03 0.05 -0.04 1.87 1.86 1lsjB1 LYS 12 HB3 0.02 0.01 -0.05 -0.04 1.79 1.73 1lsjB1 LYS 12 HG2 0.02 -0.04 0.00 -0.04 1.46 1.40 1lsjB1 LYS 12 HG3 0.02 0.00 -0.03 -0.04 1.46 1.40 1lsjB1 LYS 12 HD2 0.02 0.05 -0.15 -0.04 1.69 1.57 1lsjB1 LYS 12 HD3 0.03 -0.02 -0.05 -0.04 1.68 1.60 1lsjB1 LYS 12 HE2 0.02 -0.05 -0.03 -0.04 2.99 2.89 1lsjB1 LYS 12 HE3 0.02 0.01 -0.05 -0.04 2.99 2.93 1lsjB1 ILE 13 H 0.03 0.00 0.06 -0.55 8.25 7.79 1lsjB1 ILE 13 HA 0.03 0.11 0.57 -0.75 4.18 4.14 1lsjB1 ILE 13 HB 0.05 -0.04 0.08 -0.04 1.89 1.94 1lsjB1 ILE 13 HG12 0.07 0.08 -0.00 -0.04 1.49 1.59 1lsjB1 ILE 13 HG13 0.05 0.02 -0.04 -0.04 1.21 1.20 1lsjB1 ILE 13 HG23 0.12 0.02 -0.14 -0.04 0.93 0.88 1lsjB1 ILE 13 HD13 0.04 0.01 0.04 -0.04 0.88 0.92 1lsjB1 ILE 14 H 0.03 0.22 0.13 -0.55 8.25 8.08 1lsjB1 ILE 14 HA 0.06 0.18 0.93 -0.75 4.18 4.60 1lsjB1 ILE 14 HB 0.03 -0.04 0.11 -0.04 1.89 1.96 1lsjB1 ILE 14 HG12 0.03 -0.01 -0.06 -0.04 1.49 1.41 1lsjB1 ILE 14 HG13 0.04 0.03 -0.13 -0.04 1.21 1.10 1lsjB1 ILE 14 HG23 0.06 0.02 -0.19 -0.04 0.93 0.77 1lsjB1 ILE 14 HD13 0.02 -0.07 -0.30 -0.04 0.88 0.49 1lsjB1 VAL 15 H 0.10 0.20 0.01 -0.55 8.24 8.00 1lsjB1 VAL 15 HA 0.05 -0.05 0.39 -0.75 4.13 3.77 1lsjB1 VAL 15 HB 0.09 0.05 0.05 -0.04 2.12 2.27 1lsjB1 VAL 15 HG13 -0.42 -0.01 -0.29 -0.04 0.97 0.21 1lsjB1 VAL 15 HG23 -0.09 0.02 -0.12 -0.04 0.95 0.72 1lsjB1 LYS 16 H 0.11 -0.09 0.25 -0.55 8.42 8.14 1lsjB1 LYS 16 HA 0.14 0.28 0.90 -0.75 4.32 4.89 1lsjB1 LYS 16 HB2 0.09 -0.06 0.11 -0.04 1.87 1.97 1lsjB1 LYS 16 HB3 0.06 0.02 0.08 -0.04 1.79 1.91 1lsjB1 LYS 16 HG2 0.04 0.13 -0.26 -0.04 1.46 1.33 1lsjB1 LYS 16 HG3 0.06 0.18 -0.24 -0.04 1.46 1.42 1lsjB1 LYS 16 HD2 0.03 -0.05 -0.00 -0.04 1.69 1.63 1lsjB1 LYS 16 HD3 0.02 0.02 -0.00 -0.04 1.68 1.68 1lsjB1 LYS 16 HE2 0.01 0.03 -0.07 -0.04 2.99 2.93 1lsjB1 LYS 16 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 1lsjB1 HIS 17 H 0.17 -0.02 0.25 -0.55 8.41 8.28 1lsjB1 HIS 17 HA 0.06 0.34 0.98 -0.75 4.63 5.25 1lsjB1 HIS 17 HB2 0.05 0.06 0.11 -0.04 3.26 3.43 1lsjB1 HIS 17 HB3 0.05 -0.18 0.30 -0.04 3.20 3.32 1lsjB1 HIS 17 HD2 0.03 0.02 -0.04 -0.04 6.97 6.93 1lsjB1 HIS 17 HE1 0.01 -0.03 -0.19 -0.04 7.75 7.50 1lsjB1 VAL 18 H -0.20 1.00 0.34 -0.55 8.24 8.83 1lsjB1 VAL 18 HA -0.04 0.12 1.18 -0.75 4.13 4.63 1lsjB1 VAL 18 HB -0.04 0.05 -0.02 -0.04 2.12 2.07 1lsjB1 VAL 18 HG13 -0.07 -0.02 -0.28 -0.04 0.97 0.56 1lsjB1 VAL 18 HG23 -0.10 0.02 -0.33 -0.04 0.95 0.49 1lsjB1 THR 19 H -0.01 0.85 0.39 -0.55 8.28 8.96 1lsjB1 THR 19 HA -0.04 0.23 1.01 -0.75 4.39 4.84 1lsjB1 THR 19 HB 0.00 -0.00 0.17 -0.04 4.32 4.45 1lsjB1 THR 19 HG23 -0.04 -0.02 -0.21 -0.04 1.22 0.90 1lsjB1 VAL 20 H -0.05 0.54 0.24 -0.55 8.24 8.42 1lsjB1 VAL 20 HA -0.05 0.26 0.99 -0.75 4.13 4.58 1lsjB1 VAL 20 HB -0.06 -0.07 0.10 -0.04 2.12 2.05 1lsjB1 VAL 20 HG13 -0.07 0.03 -0.13 -0.04 0.97 0.76 1lsjB1 VAL 20 HG23 -0.06 0.02 -0.24 -0.04 0.95 0.64 1lsjB1 ILE 21 H -0.06 0.62 0.29 -0.55 8.25 8.54 1lsjB1 ILE 21 HA -0.08 0.16 1.06 -0.75 4.18 4.57 1lsjB1 ILE 21 HB -0.14 -0.07 0.20 -0.04 1.89 1.84 1lsjB1 ILE 21 HG12 -0.12 -0.00 -0.19 -0.04 1.49 1.13 1lsjB1 ILE 21 HG13 -0.12 0.11 -0.25 -0.04 1.21 0.91 1lsjB1 ILE 21 HG23 -0.13 -0.03 -0.14 -0.04 0.93 0.59 1lsjB1 ILE 21 HD13 -0.27 -0.00 -0.11 -0.04 0.88 0.46 1lsjB1 GLY 22 H -0.06 0.62 0.16 -0.55 8.43 8.60 1lsjB1 GLY 22 HA2 -0.05 -0.13 0.48 -0.51 4.01 3.80 1lsjB1 GLY 22 HA3 -0.04 0.34 0.78 -0.51 4.01 4.58 1lsjB1 GLY 23 H -0.04 0.08 0.17 -0.55 8.43 8.09 1lsjB1 GLY 23 HA2 -0.05 0.24 0.74 -0.51 4.01 4.43 1lsjB1 GLY 23 HA3 -0.04 0.03 0.33 -0.51 4.01 3.81 1lsjB1 GLY 24 H -0.04 0.07 -0.23 -0.55 8.43 7.68 1lsjB1 GLY 24 HA2 -0.04 0.20 0.44 -0.51 4.01 4.10 1lsjB1 GLY 24 HA3 -0.04 -0.01 0.38 -0.51 4.01 3.83 1lsjB1 LEU 25 H -0.04 0.14 0.14 -0.55 8.37 8.07 1lsjB1 LEU 25 HA -0.04 0.18 0.40 -0.75 4.35 4.14 1lsjB1 LEU 25 HB2 -0.04 -0.02 0.18 -0.04 1.64 1.72 1lsjB1 LEU 25 HB3 -0.04 0.00 0.04 -0.04 1.64 1.61 1lsjB1 LEU 25 HG -0.03 0.01 0.03 -0.04 1.64 1.61 1lsjB1 LEU 25 HD13 -0.03 0.02 0.02 -0.04 0.93 0.90 1lsjB1 LEU 25 HD23 -0.05 0.02 0.02 -0.04 0.89 0.83 1lsjB1 MET 26 H -0.04 0.03 -0.10 -0.55 8.47 7.81 1lsjB1 MET 26 HA -0.06 0.12 0.41 -0.75 4.52 4.24 1lsjB1 MET 26 HB2 -0.03 -0.05 0.02 -0.04 2.15 2.05 1lsjB1 MET 26 HB3 -0.04 0.10 -0.05 -0.04 2.03 2.01 1lsjB1 MET 26 HG2 -0.02 -0.10 0.03 -0.04 2.63 2.50 1lsjB1 MET 26 HG3 -0.00 0.09 -0.01 -0.04 2.56 2.59 1lsjB1 MET 26 HE3 -0.04 0.02 -0.27 -0.04 2.10 1.77 1lsjB1 GLY 27 H -0.05 -0.08 -0.31 -0.55 8.43 7.44 1lsjB1 GLY 27 HA2 -0.09 0.05 0.28 -0.51 4.01 3.75 1lsjB1 GLY 27 HA3 -0.06 0.41 0.25 -0.51 4.01 4.09 1lsjB1 ALA 28 H -0.06 0.39 -0.28 -0.55 8.40 7.91 1lsjB1 ALA 28 HA -0.06 0.01 0.30 -0.75 4.34 3.84 1lsjB1 ALA 28 HB3 -0.04 0.04 0.04 -0.04 1.41 1.41 1lsjB1 GLY 29 H -0.07 0.23 -0.63 -0.55 8.43 7.41 1lsjB1 GLY 29 HA2 -0.05 0.05 0.41 -0.51 4.01 3.91 1lsjB1 GLY 29 HA3 -0.07 0.00 0.30 -0.51 4.01 3.72 1lsjB1 ILE 30 H -0.18 0.53 -0.08 -0.55 8.25 7.97 1lsjB1 ILE 30 HA -0.37 0.08 0.38 -0.75 4.18 3.52 1lsjB1 ILE 30 HB -0.23 0.06 0.09 -0.04 1.89 1.77 1lsjB1 ILE 30 HG12 -1.33 0.01 -0.05 -0.04 1.49 0.08 1lsjB1 ILE 30 HG13 -0.40 0.22 0.06 -0.04 1.21 1.04 1lsjB1 ILE 30 HG23 -0.31 -0.01 -0.18 -0.04 0.93 0.39 1lsjB1 ILE 30 HD13 -0.29 -0.05 -0.15 -0.04 0.88 0.36 1lsjB1 ALA 31 H -0.11 0.45 -0.19 -0.55 8.40 8.01 1lsjB1 ALA 31 HA -0.06 0.04 0.37 -0.75 4.34 3.94 1lsjB1 ALA 31 HB3 -0.06 0.00 -0.00 -0.04 1.41 1.31 1lsjB1 GLN 32 H -0.06 0.51 -0.17 -0.55 8.47 8.20 1lsjB1 GLN 32 HA -0.04 0.03 0.31 -0.75 4.36 3.91 1lsjB1 GLN 32 HB2 -0.04 -0.06 0.11 -0.04 2.15 2.13 1lsjB1 GLN 32 HB3 -0.04 0.07 0.19 -0.04 2.02 2.19 1lsjB1 GLN 32 HG2 0.01 0.08 -0.27 -0.04 2.40 2.17 1lsjB1 GLN 32 HG3 -0.02 -0.01 -0.03 -0.04 2.39 2.28 1lsjB1 GLN 32 HE21 0.02 -0.09 -0.11 -0.04 6.97 6.76 1lsjB1 GLN 32 HE22 0.05 0.07 -0.09 -0.04 7.69 7.67 1lsjB1 VAL 33 H -0.05 0.43 -0.20 -0.55 8.24 7.86 1lsjB1 VAL 33 HA 0.03 0.06 0.35 -0.75 4.13 3.81 1lsjB1 VAL 33 HB -0.08 -0.02 0.03 -0.04 2.12 2.02 1lsjB1 VAL 33 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.81 1lsjB1 VAL 33 HG23 -0.01 0.06 -0.07 -0.04 0.95 0.89 1lsjB1 ALA 34 H -0.06 0.42 -0.22 -0.55 8.40 8.01 1lsjB1 ALA 34 HA -0.15 0.05 0.30 -0.75 4.34 3.78 1lsjB1 ALA 34 HB3 0.01 -0.01 -0.00 -0.04 1.41 1.36 1lsjB1 ALA 35 H 0.01 0.55 -0.18 -0.55 8.40 8.24 1lsjB1 ALA 35 HA 0.08 0.32 0.50 -0.75 4.34 4.49 1lsjB1 ALA 35 HB3 -0.01 -0.00 0.04 -0.04 1.41 1.40 1lsjB1 ALA 36 H 0.05 0.49 -0.21 -0.55 8.40 8.18 1lsjB1 ALA 36 HA 0.12 -0.02 0.50 -0.75 4.34 4.20 1lsjB1 ALA 36 HB3 0.16 -0.02 0.11 -0.04 1.41 1.62 1lsjB1 THR 37 H 0.16 0.34 -0.57 -0.55 8.28 7.67 1lsjB1 THR 37 HA 0.11 0.12 0.91 -0.75 4.39 4.78 1lsjB1 THR 37 HB 0.16 0.09 0.24 -0.04 4.32 4.77 1lsjB1 THR 37 HG23 0.07 -0.03 -0.09 -0.04 1.22 1.13 1lsjB1 GLY 38 H 0.11 0.33 -0.27 -0.55 8.43 8.05 1lsjB1 GLY 38 HA2 0.03 -0.03 0.28 -0.51 4.01 3.78 1lsjB1 GLY 38 HA3 -0.04 0.05 0.48 -0.51 4.01 3.99 1lsjB1 HIS 39 H 0.33 0.50 -0.03 -0.55 8.41 8.66 1lsjB1 HIS 39 HA 0.07 0.12 0.88 -0.75 4.63 4.94 1lsjB1 HIS 39 HB2 0.11 -0.10 -0.22 -0.04 3.26 3.01 1lsjB1 HIS 39 HB3 0.11 -0.02 -0.09 -0.04 3.20 3.16 1lsjB1 HIS 39 HD2 0.31 -0.01 -0.21 -0.04 6.97 7.02 1lsjB1 HIS 39 HE1 0.00 0.14 -0.25 -0.04 7.75 7.60 1lsjB1 THR 40 H 0.08 0.51 0.37 -0.55 8.28 8.70 1lsjB1 THR 40 HA 0.00 0.17 0.68 -0.75 4.39 4.49 1lsjB1 THR 40 HB -0.06 -0.18 0.18 -0.04 4.32 4.22 1lsjB1 THR 40 HG23 0.01 -0.00 0.00 -0.04 1.22 1.19 1lsjB1 VAL 41 H -0.06 0.79 0.43 -0.55 8.24 8.86 1lsjB1 VAL 41 HA -0.18 0.28 1.28 -0.75 4.13 4.75 1lsjB1 VAL 41 HB -0.04 0.13 0.21 -0.04 2.12 2.37 1lsjB1 VAL 41 HG13 -0.06 -0.07 -0.17 -0.04 0.97 0.63 1lsjB1 VAL 41 HG23 -0.01 0.05 -0.27 -0.04 0.95 0.69 1lsjB1 VAL 42 H -0.13 0.59 0.34 -0.55 8.24 8.49 1lsjB1 VAL 42 HA -0.04 0.19 0.96 -0.75 4.13 4.48 1lsjB1 VAL 42 HB -0.00 -0.04 0.08 -0.04 2.12 2.12 1lsjB1 VAL 42 HG13 0.00 -0.03 -0.35 -0.04 0.97 0.55 1lsjB1 VAL 42 HG23 0.03 0.01 -0.18 -0.04 0.95 0.77 1lsjB1 LEU 43 H -0.04 1.00 0.31 -0.55 8.37 9.09 1lsjB1 LEU 43 HA -0.05 0.15 0.88 -0.75 4.35 4.58 1lsjB1 LEU 43 HB2 -0.05 0.05 0.02 -0.04 1.64 1.61 1lsjB1 LEU 43 HB3 -0.04 -0.00 0.12 -0.04 1.64 1.68 1lsjB1 LEU 43 HG -0.05 -0.12 -0.31 -0.04 1.64 1.12 1lsjB1 LEU 43 HD13 -0.06 0.07 -0.13 -0.04 0.93 0.77 1lsjB1 LEU 43 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.71 1lsjB1 VAL 44 H -0.06 0.96 0.45 -0.55 8.24 9.04 1lsjB1 VAL 44 HA -0.05 0.34 1.14 -0.75 4.13 4.81 1lsjB1 VAL 44 HB -0.08 -0.02 0.06 -0.04 2.12 2.04 1lsjB1 VAL 44 HG13 -0.08 -0.04 -0.25 -0.04 0.97 0.57 1lsjB1 VAL 44 HG23 -0.05 0.01 -0.29 -0.04 0.95 0.57 1lsjB1 ASP 45 H -0.05 0.61 0.35 -0.55 8.40 8.76 1lsjB1 ASP 45 HA -0.05 0.07 0.57 -0.75 4.63 4.46 1lsjB1 ASP 45 HB2 -0.04 0.09 -0.22 -0.04 2.71 2.50 1lsjB1 ASP 45 HB3 -0.04 -0.03 0.03 -0.04 2.70 2.62 1lsjB1 GLN 46 H -0.04 0.07 0.19 -0.55 8.47 8.14 1lsjB1 GLN 46 HA -0.04 0.20 0.53 -0.75 4.36 4.29 1lsjB1 GLN 46 HB2 -0.03 -0.04 0.11 -0.04 2.15 2.15 1lsjB1 GLN 46 HB3 -0.03 0.08 0.11 -0.04 2.02 2.14 1lsjB1 GLN 46 HG2 -0.05 0.06 0.04 -0.04 2.40 2.42 1lsjB1 GLN 46 HG3 -0.04 -0.11 0.15 -0.04 2.39 2.35 1lsjB1 GLN 46 HE21 -0.03 0.04 0.05 -0.04 6.97 6.99 1lsjB1 GLN 46 HE22 -0.03 -0.06 0.08 -0.04 7.69 7.63 1lsjB1 THR 47 H -0.03 0.04 0.02 -0.55 8.28 7.76 1lsjB1 THR 47 HA -0.03 0.34 0.91 -0.75 4.39 4.87 1lsjB1 THR 47 HB -0.02 0.02 0.15 -0.04 4.32 4.43 1lsjB1 THR 47 HG23 -0.02 0.05 -0.19 -0.04 1.22 1.01 1lsjB1 GLU 48 H -0.02 0.26 0.14 -0.55 8.60 8.43 1lsjB1 GLU 48 HA -0.02 0.11 0.37 -0.75 4.29 3.99 1lsjB1 GLU 48 HB2 -0.02 -0.01 0.13 -0.04 2.09 2.15 1lsjB1 GLU 48 HB3 -0.02 0.09 0.00 -0.04 1.99 2.02 1lsjB1 GLU 48 HG2 -0.02 -0.02 0.08 -0.04 2.34 2.33 1lsjB1 GLU 48 HG3 -0.02 0.09 0.03 -0.04 2.34 2.40 1lsjB1 ASP 49 H -0.02 0.10 -0.11 -0.55 8.40 7.83 1lsjB1 ASP 49 HA -0.02 0.14 0.35 -0.75 4.63 4.35 1lsjB1 ASP 49 HB2 -0.02 -0.07 0.04 -0.04 2.71 2.62 1lsjB1 ASP 49 HB3 -0.02 0.09 -0.03 -0.04 2.70 2.70 1lsjB1 ILE 50 H -0.02 0.02 -0.28 -0.55 8.25 7.42 1lsjB1 ILE 50 HA -0.03 0.10 0.36 -0.75 4.18 3.85 1lsjB1 ILE 50 HB -0.03 0.04 0.17 -0.04 1.89 2.03 1lsjB1 ILE 50 HG12 -0.03 -0.06 0.07 -0.04 1.49 1.43 1lsjB1 ILE 50 HG13 -0.03 -0.12 0.10 -0.04 1.21 1.12 1lsjB1 ILE 50 HG23 -0.03 0.00 -0.03 -0.04 0.93 0.83 1lsjB1 ILE 50 HD13 -0.03 0.03 0.02 -0.04 0.88 0.87 1lsjB1 LEU 51 H -0.03 0.42 -0.11 -0.55 8.37 8.10 1lsjB1 LEU 51 HA -0.03 -0.03 0.33 -0.75 4.35 3.86 1lsjB1 LEU 51 HB2 -0.03 0.12 0.14 -0.04 1.64 1.83 1lsjB1 LEU 51 HB3 -0.03 0.05 -0.02 -0.04 1.64 1.60 1lsjB1 LEU 51 HG -0.03 -0.05 -0.02 -0.04 1.64 1.50 1lsjB1 LEU 51 HD13 -0.03 0.02 -0.19 -0.04 0.93 0.69 1lsjB1 LEU 51 HD23 -0.04 -0.01 -0.13 -0.04 0.89 0.67 1lsjB1 ALA 52 H -0.02 0.74 -0.06 -0.55 8.40 8.51 1lsjB1 ALA 52 HA -0.02 0.03 0.38 -0.75 4.34 3.97 1lsjB1 ALA 52 HB3 -0.02 0.00 0.08 -0.04 1.41 1.43 1lsjB1 LYS 53 H -0.02 0.57 -0.27 -0.55 8.42 8.14 1lsjB1 LYS 53 HA -0.02 0.06 0.60 -0.75 4.32 4.20 1lsjB1 LYS 53 HB2 -0.02 0.10 0.24 -0.04 1.87 2.15 1lsjB1 LYS 53 HB3 -0.02 -0.07 0.04 -0.04 1.79 1.70 1lsjB1 LYS 53 HG2 -0.02 -0.02 0.01 -0.04 1.46 1.40 1lsjB1 LYS 53 HG3 -0.02 0.12 0.03 -0.04 1.46 1.55 1lsjB1 LYS 53 HD2 -0.02 -0.08 -0.08 -0.04 1.69 1.46 1lsjB1 LYS 53 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 1lsjB1 LYS 53 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 1lsjB1 LYS 53 HE3 -0.02 -0.04 -0.06 -0.04 2.99 2.83 1lsjB1 SER 54 H -0.03 0.59 0.13 -0.55 8.46 8.60 1lsjB1 SER 54 HA -0.03 0.04 0.47 -0.75 4.49 4.21 1lsjB1 SER 54 HB2 -0.04 0.06 0.20 -0.04 3.95 4.13 1lsjB1 SER 54 HB3 -0.04 -0.03 0.11 -0.04 3.93 3.93 1lsjB1 LYS 55 H -0.03 0.72 -0.02 -0.55 8.42 8.54 1lsjB1 LYS 55 HA -0.04 0.03 0.40 -0.75 4.32 3.96 1lsjB1 LYS 55 HB2 -0.03 0.06 0.09 -0.04 1.87 1.95 1lsjB1 LYS 55 HB3 -0.03 0.04 -0.02 -0.04 1.79 1.74 1lsjB1 LYS 55 HG2 -0.04 -0.02 0.09 -0.04 1.46 1.44 1lsjB1 LYS 55 HG3 -0.04 -0.01 0.03 -0.04 1.46 1.40 1lsjB1 LYS 55 HD2 -0.03 -0.09 -0.05 -0.04 1.69 1.48 1lsjB1 LYS 55 HD3 -0.03 -0.06 -0.02 -0.04 1.68 1.53 1lsjB1 LYS 55 HE2 -0.04 -0.05 0.07 -0.04 2.99 2.93 1lsjB1 LYS 55 HE3 -0.04 0.21 0.10 -0.04 2.99 3.22 1lsjB1 LYS 56 H -0.03 0.27 -0.56 -0.55 8.42 7.55 1lsjB1 LYS 56 HA -0.03 0.05 0.53 -0.75 4.32 4.12 1lsjB1 LYS 56 HB2 -0.02 0.31 0.26 -0.04 1.87 2.37 1lsjB1 LYS 56 HB3 -0.02 0.06 0.16 -0.04 1.79 1.94 1lsjB1 LYS 56 HG2 -0.02 -0.04 0.00 -0.04 1.46 1.36 1lsjB1 LYS 56 HG3 -0.02 -0.02 0.09 -0.04 1.46 1.47 1lsjB1 LYS 56 HD2 -0.02 0.03 0.01 -0.04 1.69 1.67 1lsjB1 LYS 56 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.60 1lsjB1 LYS 56 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.92 1lsjB1 LYS 56 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 1lsjB1 GLY 57 H -0.03 0.50 -0.14 -0.55 8.43 8.22 1lsjB1 GLY 57 HA2 -0.02 0.02 0.48 -0.51 4.01 3.98 1lsjB1 GLY 57 HA3 -0.02 0.05 0.33 -0.51 4.01 3.86 1lsjB1 ILE 58 H -0.03 0.46 -0.07 -0.55 8.25 8.06 1lsjB1 ILE 58 HA -0.03 0.01 0.41 -0.75 4.18 3.82 1lsjB1 ILE 58 HB -0.05 0.10 0.15 -0.04 1.89 2.05 1lsjB1 ILE 58 HG12 -0.04 0.01 -0.00 -0.04 1.49 1.41 1lsjB1 ILE 58 HG13 -0.04 0.19 0.09 -0.04 1.21 1.42 1lsjB1 ILE 58 HG23 -0.05 0.01 -0.09 -0.04 0.93 0.75 1lsjB1 ILE 58 HD13 -0.05 -0.05 -0.04 -0.04 0.88 0.71 1lsjB1 GLU 59 H -0.04 0.50 -0.21 -0.55 8.60 8.30 1lsjB1 GLU 59 HA -0.07 0.05 0.41 -0.75 4.29 3.93 1lsjB1 GLU 59 HB2 -0.05 0.03 0.15 -0.04 2.09 2.17 1lsjB1 GLU 59 HB3 -0.04 0.11 0.21 -0.04 1.99 2.24 1lsjB1 GLU 59 HG2 -0.03 0.00 -0.25 -0.04 2.34 2.02 1lsjB1 GLU 59 HG3 -0.05 -0.06 -0.01 -0.04 2.34 2.18 1lsjB1 GLU 60 H -0.02 0.42 -0.28 -0.55 8.60 8.18 1lsjB1 GLU 60 HA -0.01 0.01 0.47 -0.75 4.29 4.01 1lsjB1 GLU 60 HB2 -0.01 0.08 0.15 -0.04 2.09 2.26 1lsjB1 GLU 60 HB3 -0.00 -0.07 0.05 -0.04 1.99 1.93 1lsjB1 GLU 60 HG2 -0.01 -0.07 0.03 -0.04 2.34 2.25 1lsjB1 GLU 60 HG3 -0.02 0.39 0.15 -0.04 2.34 2.83 1lsjB1 SER 61 H -0.01 0.57 -0.13 -0.55 8.46 8.34 1lsjB1 SER 61 HA 0.02 -0.01 0.46 -0.75 4.49 4.21 1lsjB1 SER 61 HB2 0.00 -0.03 0.11 -0.04 3.95 3.99 1lsjB1 SER 61 HB3 -0.00 0.12 0.19 -0.04 3.93 4.20 1lsjB1 LEU 62 H -0.02 0.61 -0.07 -0.55 8.37 8.34 1lsjB1 LEU 62 HA 0.08 0.03 0.41 -0.75 4.35 4.11 1lsjB1 LEU 62 HB2 -0.09 0.10 0.18 -0.04 1.64 1.78 1lsjB1 LEU 62 HB3 -0.18 -0.04 0.02 -0.04 1.64 1.40 1lsjB1 LEU 62 HG -0.04 0.04 0.08 -0.04 1.64 1.67 1lsjB1 LEU 62 HD13 -0.16 -0.01 -0.11 -0.04 0.93 0.61 1lsjB1 LEU 62 HD23 -0.11 0.00 -0.02 -0.04 0.89 0.73 1lsjB1 ARG 63 H -0.01 0.61 -0.09 -0.55 8.46 8.41 1lsjB1 ARG 63 HA 0.01 -0.00 0.34 -0.75 4.34 3.94 1lsjB1 ARG 63 HB2 0.00 0.08 0.17 -0.04 1.90 2.11 1lsjB1 ARG 63 HB3 0.01 -0.05 -0.04 -0.04 1.80 1.67 1lsjB1 ARG 63 HG2 -0.03 0.28 0.12 -0.04 1.67 1.99 1lsjB1 ARG 63 HG3 -0.02 -0.07 -0.01 -0.04 1.67 1.53 1lsjB1 ARG 63 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.11 1lsjB1 ARG 63 HD3 -0.03 -0.02 0.01 -0.04 3.22 3.15 1lsjB1 LYS 64 H 0.03 0.54 -0.20 -0.55 8.42 8.23 1lsjB1 LYS 64 HA 0.04 -0.05 0.33 -0.75 4.32 3.89 1lsjB1 LYS 64 HB2 0.03 0.16 0.20 -0.04 1.87 2.21 1lsjB1 LYS 64 HB3 0.04 0.20 0.15 -0.04 1.79 2.13 1lsjB1 LYS 64 HG2 0.04 -0.01 -0.08 -0.04 1.46 1.36 1lsjB1 LYS 64 HG3 0.03 -0.06 0.05 -0.04 1.46 1.44 1lsjB1 LYS 64 HD2 0.02 0.00 0.01 -0.04 1.69 1.68 1lsjB1 LYS 64 HD3 0.03 0.00 0.01 -0.04 1.68 1.68 1lsjB1 LYS 64 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.95 1lsjB1 LYS 64 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 1lsjB1 VAL 65 H 0.08 0.44 -0.30 -0.55 8.24 7.91 1lsjB1 VAL 65 HA 0.08 0.00 0.51 -0.75 4.13 3.97 1lsjB1 VAL 65 HB 0.18 0.16 0.22 -0.04 2.12 2.64 1lsjB1 VAL 65 HG13 0.14 -0.02 -0.11 -0.04 0.97 0.95 1lsjB1 VAL 65 HG23 0.08 0.03 0.03 -0.04 0.95 1.05 1lsjB1 ALA 66 H 0.17 0.84 0.14 -0.55 8.40 9.01 1lsjB1 ALA 66 HA 0.39 -0.07 0.39 -0.75 4.34 4.29 1lsjB1 ALA 66 HB3 0.10 -0.00 0.10 -0.04 1.41 1.57 1lsjB1 LYS 67 H 0.09 0.63 -0.43 -0.55 8.42 8.16 1lsjB1 LYS 67 HA 0.08 0.03 0.42 -0.75 4.32 4.10 1lsjB1 LYS 67 HB2 0.05 0.16 0.02 -0.04 1.87 2.06 1lsjB1 LYS 67 HB3 0.04 -0.07 0.05 -0.04 1.79 1.77 1lsjB1 LYS 67 HG2 0.04 0.10 -0.09 -0.04 1.46 1.47 1lsjB1 LYS 67 HG3 0.03 -0.07 -0.06 -0.04 1.46 1.32 1lsjB1 LYS 67 HD2 0.03 -0.03 0.00 -0.04 1.69 1.65 1lsjB1 LYS 67 HD3 0.05 0.04 -0.08 -0.04 1.68 1.64 1lsjB1 LYS 67 HE2 0.01 0.01 -0.08 -0.04 2.99 2.89 1lsjB1 LYS 67 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 1lsjB1 LYS 68 H 0.10 0.53 -0.28 -0.55 8.42 8.22 1lsjB1 LYS 68 HA 0.04 0.13 0.90 -0.75 4.32 4.64 1lsjB1 LYS 68 HB2 0.05 0.03 0.23 -0.04 1.87 2.14 1lsjB1 LYS 68 HB3 0.03 -0.06 0.06 -0.04 1.79 1.77 1lsjB1 LYS 68 HG2 0.03 -0.04 -0.04 -0.04 1.46 1.37 1lsjB1 LYS 68 HG3 0.05 0.26 0.08 -0.04 1.46 1.80 1lsjB1 LYS 68 HD2 0.03 -0.01 0.04 -0.04 1.69 1.71 1lsjB1 LYS 68 HD3 0.02 -0.06 0.01 -0.04 1.68 1.62 1lsjB1 LYS 68 HE2 0.03 -0.06 -0.01 -0.04 2.99 2.91 1lsjB1 LYS 68 HE3 0.03 -0.03 -0.00 -0.04 2.99 2.95 1lsjB1 LYS 69 H 0.09 0.61 0.23 -0.55 8.42 8.80 1lsjB1 LYS 69 HA -0.07 0.02 0.37 -0.75 4.32 3.88 1lsjB1 LYS 69 HB2 0.06 0.05 0.08 -0.04 1.87 2.02 1lsjB1 LYS 69 HB3 0.27 -0.01 -0.02 -0.04 1.79 1.98 1lsjB1 LYS 69 HG2 -0.14 0.03 -0.03 -0.04 1.46 1.28 1lsjB1 LYS 69 HG3 -0.51 -0.02 -0.03 -0.04 1.46 0.85 1lsjB1 LYS 69 HD2 -0.13 -0.03 0.07 -0.04 1.69 1.56 1lsjB1 LYS 69 HD3 -0.06 0.01 0.03 -0.04 1.68 1.62 1lsjB1 LYS 69 HE2 -0.13 0.05 0.01 -0.04 2.99 2.88 1lsjB1 LYS 69 HE3 -0.20 -0.02 0.02 -0.04 2.99 2.74 1lsjB1 PHE 70 H 0.31 0.43 -0.36 -0.55 8.34 8.17 1lsjB1 PHE 70 HA -0.01 0.18 0.89 -0.75 4.62 4.92 1lsjB1 PHE 70 HB2 0.03 0.22 0.08 -0.04 3.15 3.44 1lsjB1 PHE 70 HB3 0.02 0.07 0.10 -0.04 3.06 3.20 1lsjB1 PHE 70 HD2 -0.00 -0.05 -0.07 -0.04 7.28 7.12 1lsjB1 PHE 70 HE2 -0.22 0.00 -0.09 -0.04 7.38 7.03 1lsjB1 PHE 70 HZ -0.38 0.04 -0.06 -0.04 7.32 6.89 1lsjB1 ALA 71 H 0.06 0.58 -0.39 -0.55 8.40 8.10 1lsjB1 ALA 71 HA 0.07 0.08 0.31 -0.75 4.34 4.05 1lsjB1 ALA 71 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 1lsjB1 GLU 72 H 0.01 0.16 -0.29 -0.55 8.60 7.93 1lsjB1 GLU 72 HA 0.02 0.12 0.54 -0.75 4.29 4.22 1lsjB1 GLU 72 HB2 -0.02 0.03 0.01 -0.04 2.09 2.07 1lsjB1 GLU 72 HB3 -0.00 -0.02 0.16 -0.04 1.99 2.09 1lsjB1 GLU 72 HG2 -0.01 0.02 -0.00 -0.04 2.34 2.31 1lsjB1 GLU 72 HG3 -0.01 -0.00 0.02 -0.04 2.34 2.30 1lsjB1 ASN 73 H 0.09 0.66 -0.81 -0.55 8.53 7.92 1lsjB1 ASN 73 HA 0.07 0.07 0.59 -0.75 4.76 4.73 1lsjB1 ASN 73 HB2 0.06 0.05 -0.32 -0.04 2.88 2.63 1lsjB1 ASN 73 HB3 0.24 -0.05 0.17 -0.04 2.79 3.12 1lsjB1 ASN 73 HD21 0.05 -0.02 0.04 -0.04 7.03 7.05 1lsjB1 ASN 73 HD22 0.03 0.06 -0.01 -0.04 7.74 7.79 1lsjB1 PRO 74 HA 0.07 0.14 0.41 -0.51 4.44 4.54 1lsjB1 PRO 74 HB2 0.03 -0.00 0.01 -0.04 2.28 2.27 1lsjB1 PRO 74 HB3 0.04 0.11 0.13 -0.04 2.02 2.25 1lsjB1 PRO 74 HG2 0.03 -0.15 0.10 -0.04 2.03 1.98 1lsjB1 PRO 74 HG3 0.03 0.08 0.07 -0.04 2.03 2.17 1lsjB1 PRO 74 HD2 0.05 0.10 0.06 -0.04 3.68 3.84 1lsjB1 PRO 74 HD3 0.05 0.33 0.07 -0.04 3.65 4.05 1lsjB1 LYS 75 H 0.04 0.14 -0.17 -0.55 8.42 7.88 1lsjB1 LYS 75 HA 0.01 0.06 0.39 -0.75 4.32 4.02 1lsjB1 LYS 75 HB2 0.02 0.03 0.10 -0.04 1.87 1.98 1lsjB1 LYS 75 HB3 0.04 -0.03 0.09 -0.04 1.79 1.85 1lsjB1 LYS 75 HG2 0.02 0.01 -0.22 -0.04 1.46 1.23 1lsjB1 LYS 75 HG3 0.01 -0.00 0.02 -0.04 1.46 1.45 1lsjB1 LYS 75 HD2 0.02 0.00 0.01 -0.04 1.69 1.68 1lsjB1 LYS 75 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 1lsjB1 LYS 75 HE2 0.02 0.01 -0.04 -0.04 2.99 2.93 1lsjB1 LYS 75 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.94 1lsjB1 ALA 76 H 0.09 0.13 -0.12 -0.55 8.40 7.95 1lsjB1 ALA 76 HA 0.04 0.00 0.39 -0.75 4.34 4.02 1lsjB1 ALA 76 HB3 0.33 0.05 0.09 -0.04 1.41 1.84 1lsjB1 GLY 77 H 0.00 0.49 -0.30 -0.55 8.43 8.07 1lsjB1 GLY 77 HA2 -1.23 -0.01 0.37 -0.51 4.01 2.63 1lsjB1 GLY 77 HA3 -0.18 0.12 0.28 -0.51 4.01 3.72 1lsjB1 ASP 78 H -0.08 0.51 -0.07 -0.55 8.40 8.21 1lsjB1 ASP 78 HA -0.08 0.02 0.50 -0.75 4.63 4.32 1lsjB1 ASP 78 HB2 -0.03 0.11 0.19 -0.04 2.71 2.93 1lsjB1 ASP 78 HB3 -0.04 -0.06 0.01 -0.04 2.70 2.57 1lsjB1 GLU 79 H -0.06 0.52 0.01 -0.55 8.60 8.53 1lsjB1 GLU 79 HA -0.03 -0.03 0.41 -0.75 4.29 3.88 1lsjB1 GLU 79 HB2 -0.01 0.12 0.19 -0.04 2.09 2.34 1lsjB1 GLU 79 HB3 0.01 0.01 -0.01 -0.04 1.99 1.97 1lsjB1 GLU 79 HG2 -0.00 -0.02 0.04 -0.04 2.34 2.31 1lsjB1 GLU 79 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.33 1lsjB1 PHE 80 H -0.07 0.61 -0.19 -0.55 8.34 8.14 1lsjB1 PHE 80 HA -0.08 0.03 0.39 -0.75 4.62 4.20 1lsjB1 PHE 80 HB2 -0.31 -0.01 0.09 -0.04 3.15 2.88 1lsjB1 PHE 80 HB3 -0.56 0.14 0.15 -0.04 3.06 2.75 1lsjB1 PHE 80 HD2 -0.11 -0.00 0.03 -0.04 7.28 7.15 1lsjB1 PHE 80 HE2 0.04 0.06 0.03 -0.04 7.38 7.48 1lsjB1 PHE 80 HZ 0.05 0.02 -0.00 -0.04 7.32 7.35 1lsjB1 VAL 81 H -0.18 0.42 -0.15 -0.55 8.24 7.77 1lsjB1 VAL 81 HA -0.54 0.03 0.42 -0.75 4.13 3.29 1lsjB1 VAL 81 HB -0.13 0.07 0.17 -0.04 2.12 2.19 1lsjB1 VAL 81 HG13 -0.12 -0.03 -0.06 -0.04 0.97 0.72 1lsjB1 VAL 81 HG23 -0.11 0.05 -0.03 -0.04 0.95 0.82 1lsjB1 GLU 82 H -0.13 0.69 -0.04 -0.55 8.60 8.57 1lsjB1 GLU 82 HA -0.09 0.00 0.52 -0.75 4.29 3.97 1lsjB1 GLU 82 HB2 -0.06 0.07 0.17 -0.04 2.09 2.22 1lsjB1 GLU 82 HB3 -0.05 -0.05 -0.00 -0.04 1.99 1.85 1lsjB1 GLU 82 HG2 -0.05 -0.05 0.02 -0.04 2.34 2.22 1lsjB1 GLU 82 HG3 -0.06 0.05 0.03 -0.04 2.34 2.31 1lsjB1 LYS 83 H -0.08 0.75 0.07 -0.55 8.42 8.60 1lsjB1 LYS 83 HA -0.04 -0.04 0.31 -0.75 4.32 3.80 1lsjB1 LYS 83 HB2 -0.01 -0.06 0.12 -0.04 1.87 1.88 1lsjB1 LYS 83 HB3 -0.02 0.11 0.11 -0.04 1.79 1.95 1lsjB1 LYS 83 HG2 0.00 0.07 -0.23 -0.04 1.46 1.26 1lsjB1 LYS 83 HG3 0.00 -0.08 0.01 -0.04 1.46 1.35 1lsjB1 LYS 83 HD2 0.04 -0.08 -0.03 -0.04 1.69 1.58 1lsjB1 LYS 83 HD3 0.07 0.04 -0.05 -0.04 1.68 1.70 1lsjB1 LYS 83 HE2 0.04 0.08 -0.06 -0.04 2.99 3.01 1lsjB1 LYS 83 HE3 0.03 -0.05 -0.04 -0.04 2.99 2.89 1lsjB1 THR 84 H -0.21 0.45 -0.31 -0.55 8.28 7.65 1lsjB1 THR 84 HA -0.07 0.15 0.37 -0.75 4.39 4.09 1lsjB1 THR 84 HB -0.37 -0.01 0.09 -0.04 4.32 3.99 1lsjB1 THR 84 HG23 -0.12 -0.03 -0.26 -0.04 1.22 0.77 1lsjB1 LEU 85 H -0.16 0.48 -0.12 -0.55 8.37 8.03 1lsjB1 LEU 85 HA -0.08 -0.04 0.42 -0.75 4.35 3.89 1lsjB1 LEU 85 HB2 -0.10 0.27 0.34 -0.04 1.64 2.11 1lsjB1 LEU 85 HB3 -0.07 -0.06 0.03 -0.04 1.64 1.51 1lsjB1 LEU 85 HG -0.07 -0.07 0.06 -0.04 1.64 1.51 1lsjB1 LEU 85 HD13 -0.06 -0.01 0.07 -0.04 0.93 0.90 1lsjB1 LEU 85 HD23 -0.11 0.01 0.04 -0.04 0.89 0.80 1lsjB1 SER 86 H -0.06 0.74 -0.09 -0.55 8.46 8.51 1lsjB1 SER 86 HA -0.03 0.02 0.43 -0.75 4.49 4.16 1lsjB1 SER 86 HB2 -0.02 -0.09 0.13 -0.04 3.95 3.93 1lsjB1 SER 86 HB3 -0.03 -0.07 0.08 -0.04 3.93 3.86 1lsjB1 THR 87 H -0.04 0.48 -0.73 -0.55 8.28 7.43 1lsjB1 THR 87 HA -0.01 0.05 0.82 -0.75 4.39 4.49 1lsjB1 THR 87 HB -0.01 0.13 0.17 -0.04 4.32 4.57 1lsjB1 THR 87 HG23 0.01 -0.07 0.17 -0.04 1.22 1.29 1lsjB1 ILE 88 H -0.03 0.44 -0.26 -0.55 8.25 7.85 1lsjB1 ILE 88 HA -0.04 0.15 0.99 -0.75 4.18 4.52 1lsjB1 ILE 88 HB -0.04 0.14 0.26 -0.04 1.89 2.21 1lsjB1 ILE 88 HG12 -0.04 0.18 -0.21 -0.04 1.49 1.38 1lsjB1 ILE 88 HG13 -0.05 -0.10 -0.08 -0.04 1.21 0.94 1lsjB1 ILE 88 HG23 -0.04 -0.07 -0.15 -0.04 0.93 0.62 1lsjB1 ILE 88 HD13 -0.04 -0.00 -0.12 -0.04 0.88 0.68 1lsjB1 ALA 89 H -0.04 1.03 0.45 -0.55 8.40 9.29 1lsjB1 ALA 89 HA -0.02 0.14 0.86 -0.75 4.34 4.56 1lsjB1 ALA 89 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.45 1lsjB1 THR 90 H -0.02 0.17 0.22 -0.55 8.28 8.10 1lsjB1 THR 90 HA -0.03 0.41 1.14 -0.75 4.39 5.16 1lsjB1 THR 90 HB -0.03 -0.11 0.08 -0.04 4.32 4.22 1lsjB1 THR 90 HG23 -0.03 0.03 -0.16 -0.04 1.22 1.02 1lsjB1 SER 91 H -0.03 0.45 0.31 -0.55 8.46 8.63 1lsjB1 SER 91 HA -0.02 0.07 0.45 -0.75 4.49 4.23 1lsjB1 SER 91 HB2 -0.01 0.26 -0.13 -0.04 3.95 4.02 1lsjB1 SER 91 HB3 -0.03 0.02 -0.26 -0.04 3.93 3.62 1lsjB1 THR 92 H -0.03 0.21 0.10 -0.55 8.28 8.00 1lsjB1 THR 92 HA -0.05 0.41 0.96 -0.75 4.39 4.96 1lsjB1 THR 92 HB -0.04 0.10 0.18 -0.04 4.32 4.52 1lsjB1 THR 92 HG23 -0.03 -0.02 -0.29 -0.04 1.22 0.83 1lsjB1 ASP 93 H -0.05 0.13 -0.24 -0.55 8.40 7.69 1lsjB1 ASP 93 HA -0.09 0.20 0.84 -0.75 4.63 4.83 1lsjB1 ASP 93 HB2 -0.06 0.08 -0.09 -0.04 2.71 2.60 1lsjB1 ASP 93 HB3 -0.06 0.03 0.12 -0.04 2.70 2.75 1lsjB1 ALA 94 H -0.11 0.22 -0.09 -0.55 8.40 7.88 1lsjB1 ALA 94 HA -0.09 0.10 0.28 -0.75 4.34 3.88 1lsjB1 ALA 94 HB3 -0.14 0.02 0.00 -0.04 1.41 1.25 1lsjB1 ALA 95 H -0.23 0.10 -0.13 -0.55 8.40 7.59 1lsjB1 ALA 95 HA -0.30 0.09 0.22 -0.75 4.34 3.60 1lsjB1 ALA 95 HB3 -0.94 0.03 -0.03 -0.04 1.41 0.43 1lsjB1 SER 96 H -0.15 0.10 -0.67 -0.55 8.46 7.19 1lsjB1 SER 96 HA -0.04 0.13 0.44 -0.75 4.49 4.28 1lsjB1 SER 96 HB2 -0.01 0.02 0.06 -0.04 3.95 3.98 1lsjB1 SER 96 HB3 -0.07 -0.09 0.02 -0.04 3.93 3.75 1lsjB1 VAL 97 H -0.04 0.59 -0.12 -0.55 8.24 8.13 1lsjB1 VAL 97 HA 0.05 0.19 0.76 -0.75 4.13 4.38 1lsjB1 VAL 97 HB -0.00 0.02 0.07 -0.04 2.12 2.17 1lsjB1 VAL 97 HG13 0.10 -0.00 -0.23 -0.04 0.97 0.80 1lsjB1 VAL 97 HG23 0.01 0.01 -0.16 -0.04 0.95 0.77 1lsjB1 VAL 98 H 0.02 0.35 -0.05 -0.55 8.24 8.00 1lsjB1 VAL 98 HA 0.08 0.02 0.35 -0.75 4.13 3.82 1lsjB1 VAL 98 HB 0.13 0.01 0.05 -0.04 2.12 2.27 1lsjB1 VAL 98 HG13 -0.01 -0.00 -0.08 -0.04 0.97 0.83 1lsjB1 VAL 98 HG23 0.10 0.05 -0.30 -0.04 0.95 0.76 1lsjB1 HIS 99 H 0.16 0.14 -0.87 -0.55 8.41 7.30 1lsjB1 HIS 99 HA 0.09 0.40 0.33 -0.75 4.63 4.68 1lsjB1 HIS 99 HB2 0.05 0.06 -0.02 -0.04 3.26 3.31 1lsjB1 HIS 99 HB3 0.01 -0.04 -0.04 -0.04 3.20 3.10 1lsjB1 HIS 99 HD2 0.05 -0.03 0.00 -0.04 6.97 6.95 1lsjB1 HIS 99 HE1 0.03 -0.03 0.01 -0.04 7.75 7.71 1lsjB1 SER 100 H 0.03 0.16 -0.28 -0.55 8.46 7.82 1lsjB1 SER 100 HA 0.06 0.16 0.79 -0.75 4.49 4.75 1lsjB1 SER 100 HB2 -0.10 0.03 -0.19 -0.04 3.95 3.65 1lsjB1 SER 100 HB3 -0.12 -0.01 0.01 -0.04 3.93 3.77 1lsjB1 THR 101 H 0.01 0.17 -0.15 -0.55 8.28 7.76 1lsjB1 THR 101 HA -0.04 0.11 0.54 -0.75 4.39 4.24 1lsjB1 THR 101 HB 0.14 0.05 -0.07 -0.04 4.32 4.41 1lsjB1 THR 101 HG23 0.08 0.02 -0.22 -0.04 1.22 1.05 1lsjB1 ASP 102 H 0.16 0.55 0.34 -0.55 8.40 8.90 1lsjB1 ASP 102 HA -0.05 0.18 0.81 -0.75 4.63 4.82 1lsjB1 ASP 102 HB2 0.05 0.01 0.16 -0.04 2.71 2.90 1lsjB1 ASP 102 HB3 0.09 0.02 0.01 -0.04 2.70 2.79 1lsjB1 LEU 103 H 0.01 0.31 0.28 -0.55 8.37 8.42 1lsjB1 LEU 103 HA -0.02 0.34 0.96 -0.75 4.35 4.88 1lsjB1 LEU 103 HB2 -0.23 0.05 -0.18 -0.04 1.64 1.24 1lsjB1 LEU 103 HB3 -0.27 -0.04 -0.01 -0.04 1.64 1.28 1lsjB1 LEU 103 HG -0.14 -0.10 -0.53 -0.04 1.64 0.83 1lsjB1 LEU 103 HD13 -0.06 0.01 -0.17 -0.04 0.93 0.67 1lsjB1 LEU 103 HD23 -0.64 0.00 -0.19 -0.04 0.89 0.02 1lsjB1 VAL 104 H 0.07 0.76 0.28 -0.55 8.24 8.79 1lsjB1 VAL 104 HA -0.02 0.27 1.10 -0.75 4.13 4.72 1lsjB1 VAL 104 HB -0.03 -0.00 0.19 -0.04 2.12 2.24 1lsjB1 VAL 104 HG13 -0.19 -0.02 -0.17 -0.04 0.97 0.55 1lsjB1 VAL 104 HG23 0.03 -0.00 -0.16 -0.04 0.95 0.78 1lsjB1 VAL 105 H -0.02 0.60 0.22 -0.55 8.24 8.49 1lsjB1 VAL 105 HA 0.05 0.18 0.87 -0.75 4.13 4.48 1lsjB1 VAL 105 HB 0.01 -0.04 0.05 -0.04 2.12 2.10 1lsjB1 VAL 105 HG13 0.11 -0.01 -0.25 -0.04 0.97 0.77 1lsjB1 VAL 105 HG23 0.09 0.02 -0.24 -0.04 0.95 0.78 1lsjB1 GLU 106 H 0.13 0.70 0.36 -0.55 8.60 9.24 1lsjB1 GLU 106 HA -0.01 0.13 1.01 -0.75 4.29 4.67 1lsjB1 GLU 106 HB2 0.06 0.06 0.05 -0.04 2.09 2.22 1lsjB1 GLU 106 HB3 0.38 0.02 0.28 -0.04 1.99 2.63 1lsjB1 GLU 106 HG2 -0.02 0.02 0.06 -0.04 2.34 2.37 1lsjB1 GLU 106 HG3 0.05 0.03 -0.01 -0.04 2.34 2.36 1lsjB1 ALA 107 H -0.01 0.72 0.19 -0.55 8.40 8.76 1lsjB1 ALA 107 HA 0.05 0.06 0.67 -0.75 4.34 4.37 1lsjB1 ALA 107 HB3 -0.00 0.01 -0.05 -0.04 1.41 1.33 1lsjB1 ILE 108 H 0.03 0.15 0.03 -0.55 8.25 7.90 1lsjB1 ILE 108 HA -0.03 0.14 1.03 -0.75 4.18 4.56 1lsjB1 ILE 108 HB -0.03 -0.13 0.18 -0.04 1.89 1.86 1lsjB1 ILE 108 HG12 0.01 -0.06 -0.01 -0.04 1.49 1.39 1lsjB1 ILE 108 HG13 0.01 0.22 -0.28 -0.04 1.21 1.11 1lsjB1 ILE 108 HG23 -0.06 0.00 -0.11 -0.04 0.93 0.72 1lsjB1 ILE 108 HD13 -0.04 -0.00 -0.07 -0.04 0.88 0.72 1lsjB1 VAL 109 H -0.03 0.09 0.15 -0.55 8.24 7.90 1lsjB1 VAL 109 HA -0.07 0.03 0.37 -0.75 4.13 3.71 1lsjB1 VAL 109 HB -0.05 0.04 0.16 -0.04 2.12 2.22 1lsjB1 VAL 109 HG13 -0.02 -0.02 0.04 -0.04 0.97 0.92 1lsjB1 VAL 109 HG23 -0.07 0.01 -0.09 -0.04 0.95 0.77 1lsjB1 GLN 110 H -0.12 0.13 0.14 -0.55 8.47 8.07 1lsjB1 GLN 110 HA 0.04 0.14 0.41 -0.75 4.36 4.20 1lsjB1 GLN 110 HB2 -0.11 -0.00 0.17 -0.04 2.15 2.16 1lsjB1 GLN 110 HB3 -0.21 0.05 0.21 -0.04 2.02 2.03 1lsjB1 GLN 110 HG2 0.58 0.05 0.08 -0.04 2.40 3.06 1lsjB1 GLN 110 HG3 0.24 0.03 0.07 -0.04 2.39 2.69 1lsjB1 GLN 110 HE21 0.09 -0.32 0.15 -0.04 6.97 6.85 1lsjB1 GLN 110 HE22 0.17 0.15 0.08 -0.04 7.69 8.05 1lsjB1 ASN 111 H 0.02 0.57 -0.26 -0.55 8.53 8.31 1lsjB1 ASN 111 HA 0.06 0.23 0.94 -0.75 4.76 5.25 1lsjB1 ASN 111 HB2 0.00 0.06 -0.06 -0.04 2.88 2.84 1lsjB1 ASN 111 HB3 0.01 -0.04 0.14 -0.04 2.79 2.86 1lsjB1 ASN 111 HD21 0.02 0.07 0.00 -0.04 7.03 7.08 1lsjB1 ASN 111 HD22 0.01 0.05 -0.01 -0.04 7.74 7.74 1lsjB1 LEU 112 H 0.07 0.31 0.12 -0.55 8.37 8.32 1lsjB1 LEU 112 HA 0.07 0.03 0.28 -0.75 4.35 3.98 1lsjB1 LEU 112 HB2 0.05 0.07 0.11 -0.04 1.64 1.82 1lsjB1 LEU 112 HB3 0.04 0.01 0.10 -0.04 1.64 1.76 1lsjB1 LEU 112 HG 0.03 0.04 -0.26 -0.04 1.64 1.41 1lsjB1 LEU 112 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.87 1lsjB1 LEU 112 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 1lsjB1 LYS 113 H 0.04 0.10 -0.19 -0.55 8.42 7.81 1lsjB1 LYS 113 HA 0.03 0.14 0.42 -0.75 4.32 4.15 1lsjB1 LYS 113 HB2 0.02 0.04 0.08 -0.04 1.87 1.97 1lsjB1 LYS 113 HB3 0.02 -0.06 0.05 -0.04 1.79 1.76 1lsjB1 LYS 113 HG2 0.02 -0.00 -0.20 -0.04 1.46 1.24 1lsjB1 LYS 113 HG3 0.02 0.05 0.02 -0.04 1.46 1.51 1lsjB1 LYS 113 HD2 0.01 0.03 -0.00 -0.04 1.69 1.69 1lsjB1 LYS 113 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 1lsjB1 LYS 113 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 1lsjB1 LYS 113 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 1lsjB1 VAL 114 H 0.03 0.09 -0.21 -0.55 8.24 7.61 1lsjB1 VAL 114 HA 0.02 0.09 0.42 -0.75 4.13 3.91 1lsjB1 VAL 114 HB 0.01 0.08 0.12 -0.04 2.12 2.30 1lsjB1 VAL 114 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 1lsjB1 VAL 114 HG23 0.00 -0.01 0.02 -0.04 0.95 0.93 1lsjB1 LYS 115 H 0.07 0.52 -0.10 -0.55 8.42 8.35 1lsjB1 LYS 115 HA 0.08 -0.00 0.37 -0.75 4.32 4.02 1lsjB1 LYS 115 HB2 0.15 0.07 0.06 -0.04 1.87 2.10 1lsjB1 LYS 115 HB3 0.33 -0.01 -0.06 -0.04 1.79 2.01 1lsjB1 LYS 115 HG2 0.12 -0.05 -0.05 -0.04 1.46 1.45 1lsjB1 LYS 115 HG3 0.09 0.12 -0.11 -0.04 1.46 1.52 1lsjB1 LYS 115 HD2 0.14 -0.01 -0.14 -0.04 1.69 1.64 1lsjB1 LYS 115 HD3 0.22 -0.02 -0.09 -0.04 1.68 1.75 1lsjB1 LYS 115 HE2 0.09 -0.05 -0.20 -0.04 2.99 2.79 1lsjB1 LYS 115 HE3 0.12 -0.09 -0.13 -0.04 2.99 2.85 1lsjB1 ASN 116 H 0.10 0.55 -0.13 -0.55 8.53 8.50 1lsjB1 ASN 116 HA 0.18 0.04 0.37 -0.75 4.76 4.60 1lsjB1 ASN 116 HB2 0.06 0.08 0.14 -0.04 2.88 3.11 1lsjB1 ASN 116 HB3 0.06 0.04 0.02 -0.04 2.79 2.87 1lsjB1 ASN 116 HD21 0.00 -0.06 -0.19 -0.04 7.03 6.74 1lsjB1 ASN 116 HD22 0.02 0.01 -0.06 -0.04 7.74 7.67 1lsjB1 GLU 117 H 0.06 0.38 -0.24 -0.55 8.60 8.26 1lsjB1 GLU 117 HA 0.05 0.07 0.42 -0.75 4.29 4.08 1lsjB1 GLU 117 HB2 0.03 0.03 0.12 -0.04 2.09 2.23 1lsjB1 GLU 117 HB3 0.02 0.07 0.19 -0.04 1.99 2.22 1lsjB1 GLU 117 HG2 0.01 -0.02 -0.29 -0.04 2.34 1.99 1lsjB1 GLU 117 HG3 0.02 0.01 0.01 -0.04 2.34 2.34 1lsjB1 LEU 118 H 0.00 0.53 -0.07 -0.55 8.37 8.29 1lsjB1 LEU 118 HA -0.09 -0.02 0.40 -0.75 4.35 3.88 1lsjB1 LEU 118 HB2 -0.12 -0.03 0.12 -0.04 1.64 1.56 1lsjB1 LEU 118 HB3 -0.17 0.15 0.20 -0.04 1.64 1.78 1lsjB1 LEU 118 HG -0.52 0.03 -0.30 -0.04 1.64 0.81 1lsjB1 LEU 118 HD13 -0.19 -0.02 -0.00 -0.04 0.93 0.67 1lsjB1 LEU 118 HD23 -0.39 -0.02 -0.04 -0.04 0.89 0.40 1lsjB1 PHE 119 H 0.13 0.67 -0.11 -0.55 8.34 8.49 1lsjB1 PHE 119 HA -0.03 -0.01 0.47 -0.75 4.62 4.28 1lsjB1 PHE 119 HB2 0.11 0.09 0.05 -0.04 3.15 3.36 1lsjB1 PHE 119 HB3 0.27 0.03 -0.14 -0.04 3.06 3.18 1lsjB1 PHE 119 HD2 -0.19 0.05 -0.10 -0.04 7.28 7.00 1lsjB1 PHE 119 HE2 -0.27 -0.04 -0.06 -0.04 7.38 6.96 1lsjB1 PHE 119 HZ -0.10 0.09 -0.05 -0.04 7.32 7.22 1lsjB1 LYS 120 H 0.18 0.75 -0.05 -0.55 8.42 8.75 1lsjB1 LYS 120 HA 0.18 0.17 0.45 -0.75 4.32 4.37 1lsjB1 LYS 120 HB2 0.10 0.04 0.20 -0.04 1.87 2.18 1lsjB1 LYS 120 HB3 0.09 -0.04 0.19 -0.04 1.79 1.99 1lsjB1 LYS 120 HG2 0.08 -0.07 -0.14 -0.04 1.46 1.30 1lsjB1 LYS 120 HG3 0.08 0.09 0.13 -0.04 1.46 1.72 1lsjB1 LYS 120 HD2 0.05 -0.07 0.01 -0.04 1.69 1.64 1lsjB1 LYS 120 HD3 0.05 -0.06 -0.01 -0.04 1.68 1.62 1lsjB1 LYS 120 HE2 0.03 -0.08 0.01 -0.04 2.99 2.91 1lsjB1 LYS 120 HE3 0.04 0.03 0.03 -0.04 2.99 3.05 1lsjB1 ARG 121 H 0.09 0.51 -0.24 -0.55 8.46 8.27 1lsjB1 ARG 121 HA 0.17 0.07 0.46 -0.75 4.34 4.29 1lsjB1 ARG 121 HB2 0.06 0.02 0.10 -0.04 1.90 2.04 1lsjB1 ARG 121 HB3 0.02 0.06 0.19 -0.04 1.80 2.02 1lsjB1 ARG 121 HG2 -0.05 -0.09 -0.14 -0.04 1.67 1.35 1lsjB1 ARG 121 HG3 0.24 0.02 -0.03 -0.04 1.67 1.86 1lsjB1 ARG 121 HD2 0.06 0.03 -0.01 -0.04 3.22 3.26 1lsjB1 ARG 121 HD3 -0.02 -0.04 -0.02 -0.04 3.22 3.10 1lsjB1 LEU 122 H 0.04 0.70 0.07 -0.55 8.37 8.63 1lsjB1 LEU 122 HA 0.13 -0.06 0.33 -0.75 4.35 3.99 1lsjB1 LEU 122 HB2 -0.14 0.07 0.10 -0.04 1.64 1.62 1lsjB1 LEU 122 HB3 -0.07 -0.01 -0.06 -0.04 1.64 1.46 1lsjB1 LEU 122 HG -0.22 0.19 0.05 -0.04 1.64 1.62 1lsjB1 LEU 122 HD13 -0.46 -0.03 -0.12 -0.04 0.93 0.28 1lsjB1 LEU 122 HD23 -0.13 -0.05 -0.16 -0.04 0.89 0.51 1lsjB1 ASP 123 H 0.35 0.61 -0.41 -0.55 8.40 8.41 1lsjB1 ASP 123 HA 0.49 -0.00 0.30 -0.75 4.63 4.67 1lsjB1 ASP 123 HB2 0.49 0.09 0.12 -0.04 2.71 3.37 1lsjB1 ASP 123 HB3 0.23 0.24 0.11 -0.04 2.70 3.24 1lsjB1 LYS 124 H 0.22 0.45 -0.44 -0.55 8.42 8.09 1lsjB1 LYS 124 HA -0.01 0.14 0.70 -0.75 4.32 4.40 1lsjB1 LYS 124 HB2 -0.03 0.07 0.11 -0.04 1.87 1.98 1lsjB1 LYS 124 HB3 -0.20 -0.07 0.12 -0.04 1.79 1.60 1lsjB1 LYS 124 HG2 -0.00 -0.04 -0.02 -0.04 1.46 1.35 1lsjB1 LYS 124 HG3 0.08 0.11 -0.00 -0.04 1.46 1.60 1lsjB1 LYS 124 HD2 0.05 -0.00 0.03 -0.04 1.69 1.73 1lsjB1 LYS 124 HD3 -0.02 -0.07 0.02 -0.04 1.68 1.56 1lsjB1 LYS 124 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 1lsjB1 LYS 124 HE3 0.05 0.09 0.02 -0.04 2.99 3.11 1lsjB1 PHE 125 H 0.32 0.39 -0.14 -0.55 8.34 8.35 1lsjB1 PHE 125 HA -0.07 0.16 0.91 -0.75 4.62 4.87 1lsjB1 PHE 125 HB2 -0.00 -0.06 0.05 -0.04 3.15 3.09 1lsjB1 PHE 125 HB3 -0.08 0.05 0.00 -0.04 3.06 2.99 1lsjB1 PHE 125 HD2 -0.06 0.17 -0.04 -0.04 7.28 7.31 1lsjB1 PHE 125 HE2 -0.03 -0.03 -0.06 -0.04 7.38 7.22 1lsjB1 PHE 125 HZ -0.02 -0.05 -0.05 -0.04 7.32 7.16 1lsjB1 ALA 126 H 0.24 0.33 0.02 -0.55 8.40 8.45 1lsjB1 ALA 126 HA 0.15 0.29 0.32 -0.75 4.34 4.34 1lsjB1 ALA 126 HB3 0.25 -0.05 -0.01 -0.04 1.41 1.56 1lsjB1 ALA 127 H 0.06 0.14 0.12 -0.55 8.40 8.16 1lsjB1 ALA 127 HA 0.10 0.10 0.46 -0.75 4.34 4.24 1lsjB1 ALA 127 HB3 0.06 0.01 0.17 -0.04 1.41 1.61 1lsjB1 GLU 128 H 0.09 0.08 0.17 -0.55 8.60 8.40 1lsjB1 GLU 128 HA -0.01 0.19 0.41 -0.75 4.29 4.13 1lsjB1 GLU 128 HB2 0.03 0.02 0.13 -0.04 2.09 2.23 1lsjB1 GLU 128 HB3 0.07 -0.06 0.12 -0.04 1.99 2.08 1lsjB1 GLU 128 HG2 0.03 0.01 -0.16 -0.04 2.34 2.17 1lsjB1 GLU 128 HG3 0.00 0.03 0.06 -0.04 2.34 2.40 1lsjB1 HIS 129 H 0.25 0.01 -0.12 -0.55 8.41 8.00 1lsjB1 HIS 129 HA -0.02 0.13 0.49 -0.75 4.63 4.47 1lsjB1 HIS 129 HB2 -0.00 -0.01 0.04 -0.04 3.26 3.26 1lsjB1 HIS 129 HB3 -0.00 -0.05 0.04 -0.04 3.20 3.14 1lsjB1 HIS 129 HD2 0.01 -0.04 -0.13 -0.04 6.97 6.76 1lsjB1 HIS 129 HE1 0.00 0.02 -0.07 -0.04 7.75 7.66 1lsjB1 THR 130 H -0.42 0.03 -0.44 -0.55 8.28 6.90 1lsjB1 THR 130 HA -0.28 0.10 0.33 -0.75 4.39 3.79 1lsjB1 THR 130 HB -0.08 0.09 -0.09 -0.04 4.32 4.21 1lsjB1 THR 130 HG23 0.19 -0.06 -0.45 -0.04 1.22 0.85 1lsjB1 ILE 131 H -0.04 0.56 0.35 -0.55 8.25 8.57 1lsjB1 ILE 131 HA -0.08 0.19 0.86 -0.75 4.18 4.40 1lsjB1 ILE 131 HB -0.03 -0.05 0.19 -0.04 1.89 1.96 1lsjB1 ILE 131 HG12 -0.01 -0.03 0.08 -0.04 1.49 1.48 1lsjB1 ILE 131 HG13 -0.01 0.19 0.08 -0.04 1.21 1.43 1lsjB1 ILE 131 HG23 -0.02 -0.02 -0.16 -0.04 0.93 0.69 1lsjB1 ILE 131 HD13 0.01 -0.03 0.01 -0.04 0.88 0.83 1lsjB1 PHE 132 H -0.04 0.95 0.44 -0.55 8.34 9.13 1lsjB1 PHE 132 HA -0.12 0.10 0.97 -0.75 4.62 4.81 1lsjB1 PHE 132 HB2 -0.45 0.05 0.11 -0.04 3.15 2.82 1lsjB1 PHE 132 HB3 -1.02 -0.10 -0.05 -0.04 3.06 1.85 1lsjB1 PHE 132 HD2 0.20 0.00 -0.36 -0.04 7.28 7.08 1lsjB1 PHE 132 HE2 0.18 0.02 -0.14 -0.04 7.38 7.39 1lsjB1 PHE 132 HZ 0.14 0.05 -0.43 -0.04 7.32 7.04 1lsjB1 ALA 133 H -0.09 0.65 0.42 -0.55 8.40 8.83 1lsjB1 ALA 133 HA -0.33 0.36 0.96 -0.75 4.34 4.58 1lsjB1 ALA 133 HB3 -0.01 -0.01 -0.12 -0.04 1.41 1.24 1lsjB1 SER 134 H 0.02 0.41 0.41 -0.55 8.46 8.76 1lsjB1 SER 134 HA 0.17 0.15 1.12 -0.75 4.49 5.17 1lsjB1 SER 134 HB2 0.18 0.06 -0.03 -0.04 3.95 4.12 1lsjB1 SER 134 HB3 0.19 0.01 0.11 -0.04 3.93 4.19 1lsjB1 ASN 135 H 0.15 0.68 0.35 -0.55 8.53 9.16 1lsjB1 ASN 135 HA 0.23 0.30 0.74 -0.75 4.76 5.28 1lsjB1 ASN 135 HB2 0.21 0.09 0.08 -0.04 2.88 3.22 1lsjB1 ASN 135 HB3 0.13 -0.01 0.18 -0.04 2.79 3.05 1lsjB1 ASN 135 HD21 0.05 -0.01 0.01 -0.04 7.03 7.04 1lsjB1 ASN 135 HD22 0.07 -0.08 -0.01 -0.04 7.74 7.68 1lsjB1 THR 136 H 0.17 -0.01 -0.36 -0.55 8.28 7.52 1lsjB1 THR 136 HA 0.12 0.04 0.37 -0.75 4.39 4.17 1lsjB1 THR 136 HB 0.14 0.01 0.00 -0.04 4.32 4.43 1lsjB1 THR 136 HG23 0.15 0.02 -0.20 -0.04 1.22 1.15 1lsjB1 SER 137 H 0.07 0.03 0.20 -0.55 8.46 8.21 1lsjB1 SER 137 HA -0.17 0.23 0.87 -0.75 4.49 4.66 1lsjB1 SER 137 HB2 0.05 -0.03 0.08 -0.04 3.95 4.01 1lsjB1 SER 137 HB3 -0.00 -0.00 0.08 -0.04 3.93 3.97 1lsjB1 SER 138 H 0.04 -0.03 0.04 -0.55 8.46 7.96 1lsjB1 SER 138 HA -0.09 0.29 1.01 -0.75 4.49 4.95 1lsjB1 SER 138 HB2 -0.30 0.09 0.18 -0.04 3.95 3.88 1lsjB1 SER 138 HB3 -0.09 -0.00 -0.05 -0.04 3.93 3.75 1lsjB1 LEU 139 H -0.02 0.33 -0.25 -0.55 8.37 7.89 1lsjB1 LEU 139 HA 0.01 0.17 0.53 -0.75 4.35 4.32 1lsjB1 LEU 139 HB2 0.08 -0.09 -0.20 -0.04 1.64 1.39 1lsjB1 LEU 139 HB3 0.05 0.03 -0.10 -0.04 1.64 1.58 1lsjB1 LEU 139 HG 0.08 -0.00 -0.43 -0.04 1.64 1.25 1lsjB1 LEU 139 HD13 0.09 -0.03 -0.18 -0.04 0.93 0.76 1lsjB1 LEU 139 HD23 0.04 0.04 0.13 -0.04 0.89 1.05 1lsjB1 GLN 140 H 0.02 0.20 0.06 -0.55 8.47 8.20 1lsjB1 GLN 140 HA 0.06 0.15 0.60 -0.75 4.36 4.42 1lsjB1 GLN 140 HB2 0.01 -0.02 0.14 -0.04 2.15 2.23 1lsjB1 GLN 140 HB3 0.03 -0.01 0.00 -0.04 2.02 2.00 1lsjB1 GLN 140 HG2 0.00 0.04 -0.14 -0.04 2.40 2.26 1lsjB1 GLN 140 HG3 0.01 -0.01 -0.05 -0.04 2.39 2.29 1lsjB1 GLN 140 HE21 -0.01 0.06 0.03 -0.04 6.97 7.01 1lsjB1 GLN 140 HE22 -0.01 0.00 0.00 -0.04 7.69 7.64 1lsjB1 ILE 141 H 0.17 0.25 0.08 -0.55 8.25 8.20 1lsjB1 ILE 141 HA 0.11 0.04 0.22 -0.75 4.18 3.79 1lsjB1 ILE 141 HB 0.13 -0.02 -0.01 -0.04 1.89 1.94 1lsjB1 ILE 141 HG12 0.31 0.01 0.06 -0.04 1.49 1.82 1lsjB1 ILE 141 HG13 0.13 0.02 -0.03 -0.04 1.21 1.30 1lsjB1 ILE 141 HG23 0.24 0.01 -0.27 -0.04 0.93 0.87 1lsjB1 ILE 141 HD13 0.23 0.03 -0.07 -0.04 0.88 1.02 1lsjB1 THR 142 H 0.03 0.08 -0.32 -0.55 8.28 7.52 1lsjB1 THR 142 HA -0.06 0.06 0.28 -0.75 4.39 3.92 1lsjB1 THR 142 HB -0.01 -0.01 0.00 -0.04 4.32 4.26 1lsjB1 THR 142 HG23 -0.03 0.03 -0.07 -0.04 1.22 1.11 1lsjB1 SER 143 H -0.03 0.21 -0.28 -0.55 8.46 7.80 1lsjB1 SER 143 HA -0.06 0.09 0.34 -0.75 4.49 4.11 1lsjB1 SER 143 HB2 -0.02 0.04 0.12 -0.04 3.95 4.05 1lsjB1 SER 143 HB3 -0.02 0.01 -0.04 -0.04 3.93 3.84 1lsjB1 ILE 144 H -0.10 0.19 -0.13 -0.55 8.25 7.66 1lsjB1 ILE 144 HA -0.10 0.02 0.27 -0.75 4.18 3.62 1lsjB1 ILE 144 HB -0.36 0.09 -0.05 -0.04 1.89 1.53 1lsjB1 ILE 144 HG12 -0.01 0.04 -0.05 -0.04 1.49 1.43 1lsjB1 ILE 144 HG13 0.08 -0.04 -0.13 -0.04 1.21 1.09 1lsjB1 ILE 144 HG23 -0.04 -0.02 -0.18 -0.04 0.93 0.66 1lsjB1 ILE 144 HD13 0.09 -0.02 -0.10 -0.04 0.88 0.82 1lsjB1 ALA 145 H -0.60 0.59 -0.25 -0.55 8.40 7.58 1lsjB1 ALA 145 HA -1.69 -0.01 0.26 -0.75 4.34 2.14 1lsjB1 ALA 145 HB3 -0.37 0.01 0.02 -0.04 1.41 1.03 1lsjB1 ASN 146 H -0.21 0.49 -0.25 -0.55 8.53 8.02 1lsjB1 ASN 146 HA -0.08 0.09 0.52 -0.75 4.76 4.53 1lsjB1 ASN 146 HB2 -0.07 0.09 0.15 -0.04 2.88 3.00 1lsjB1 ASN 146 HB3 -0.04 -0.04 0.20 -0.04 2.79 2.87 1lsjB1 ASN 146 HD21 -0.04 -0.08 -0.03 -0.04 7.03 6.84 1lsjB1 ASN 146 HD22 -0.05 -0.03 -0.05 -0.04 7.74 7.57 1lsjB1 ALA 147 H -0.14 0.44 -0.71 -0.55 8.40 7.45 1lsjB1 ALA 147 HA 0.01 0.08 0.72 -0.75 4.34 4.40 1lsjB1 ALA 147 HB3 0.05 -0.01 0.10 -0.04 1.41 1.51 1lsjB1 THR 148 H -0.02 0.43 0.00 -0.55 8.28 8.15 1lsjB1 THR 148 HA 0.12 0.25 0.85 -0.75 4.39 4.85 1lsjB1 THR 148 HB 0.20 0.02 0.11 -0.04 4.32 4.61 1lsjB1 THR 148 HG23 0.42 0.05 -0.25 -0.04 1.22 1.39 1lsjB1 THR 149 H 0.04 0.26 0.09 -0.55 8.28 8.12 1lsjB1 THR 149 HA 0.01 0.18 0.81 -0.75 4.39 4.63 1lsjB1 THR 149 HB 0.00 -0.01 0.20 -0.04 4.32 4.47 1lsjB1 THR 149 HG23 0.01 0.01 -0.13 -0.04 1.22 1.08 1lsjB1 ARG 150 H 0.02 0.12 -0.23 -0.55 8.46 7.82 1lsjB1 ARG 150 HA -0.04 0.22 0.73 -0.75 4.34 4.49 1lsjB1 ARG 150 HB2 -0.13 0.11 -0.07 -0.04 1.90 1.77 1lsjB1 ARG 150 HB3 -0.12 -0.03 0.00 -0.04 1.80 1.61 1lsjB1 ARG 150 HG2 -0.19 -0.23 0.12 -0.04 1.67 1.33 1lsjB1 ARG 150 HG3 -0.21 0.16 0.07 -0.04 1.67 1.65 1lsjB1 ARG 150 HD2 -1.27 -0.15 -0.08 -0.04 3.22 1.68 1lsjB1 ARG 150 HD3 -0.85 0.36 -0.01 -0.04 3.22 2.68 1lsjB1 GLN 151 H 0.01 0.21 -0.21 -0.55 8.47 7.93 1lsjB1 GLN 151 HA 0.08 0.04 0.26 -0.75 4.36 4.00 1lsjB1 GLN 151 HB2 0.00 0.03 -0.06 -0.04 2.15 2.09 1lsjB1 GLN 151 HB3 -0.01 -0.06 -0.07 -0.04 2.02 1.85 1lsjB1 GLN 151 HG2 -0.05 -0.02 -0.16 -0.04 2.40 2.13 1lsjB1 GLN 151 HG3 -0.04 0.16 -0.11 -0.04 2.39 2.36 1lsjB1 GLN 151 HE21 -0.01 0.00 0.02 -0.04 6.97 6.94 1lsjB1 GLN 151 HE22 -0.02 -0.03 -0.01 -0.04 7.69 7.59 1lsjB1 ASP 152 H 0.02 0.10 -0.44 -0.55 8.40 7.53 1lsjB1 ASP 152 HA 0.03 0.27 0.41 -0.75 4.63 4.58 1lsjB1 ASP 152 HB2 0.02 -0.06 0.15 -0.04 2.71 2.78 1lsjB1 ASP 152 HB3 0.01 0.00 0.08 -0.04 2.70 2.75 1lsjB1 ARG 153 H 0.02 0.95 -0.25 -0.55 8.46 8.63 1lsjB1 ARG 153 HA 0.01 0.05 0.87 -0.75 4.34 4.51 1lsjB1 ARG 153 HB2 -0.11 0.06 0.16 -0.04 1.90 1.97 1lsjB1 ARG 153 HB3 -0.12 0.00 0.31 -0.04 1.80 1.96 1lsjB1 ARG 153 HG2 -0.05 0.21 -0.07 -0.04 1.67 1.72 1lsjB1 ARG 153 HG3 -0.01 -0.10 -0.04 -0.04 1.67 1.47 1lsjB1 ARG 153 HD2 -0.01 -0.07 -0.06 -0.04 3.22 3.04 1lsjB1 ARG 153 HD3 -0.03 -0.18 -0.10 -0.04 3.22 2.87 1lsjB1 PHE 154 H 0.15 0.53 -0.19 -0.55 8.34 8.27 1lsjB1 PHE 154 HA 0.05 0.38 1.12 -0.75 4.62 5.42 1lsjB1 PHE 154 HB2 -0.02 -0.03 -0.15 -0.04 3.15 2.91 1lsjB1 PHE 154 HB3 -0.02 -0.06 0.08 -0.04 3.06 3.03 1lsjB1 PHE 154 HD2 0.04 -0.00 -0.23 -0.04 7.28 7.05 1lsjB1 PHE 154 HE2 -0.44 -0.05 -0.17 -0.04 7.38 6.68 1lsjB1 PHE 154 HZ -1.22 -0.09 -0.23 -0.04 7.32 5.74 1lsjB1 ALA 155 H -0.21 0.63 0.40 -0.55 8.40 8.68 1lsjB1 ALA 155 HA 0.17 -0.05 0.67 -0.75 4.34 4.38 1lsjB1 ALA 155 HB3 0.07 0.11 -0.01 -0.04 1.41 1.53 1lsjB1 GLY 156 H 0.03 0.64 0.36 -0.55 8.43 8.92 1lsjB1 GLY 156 HA2 0.05 0.09 1.02 -0.51 4.01 4.66 1lsjB1 GLY 156 HA3 -0.06 -0.05 0.44 -0.51 4.01 3.83 1lsjB1 LEU 157 H 0.05 0.56 0.11 -0.55 8.37 8.54 1lsjB1 LEU 157 HA -0.09 0.20 0.70 -0.75 4.35 4.41 1lsjB1 LEU 157 HB2 0.05 0.02 -0.19 -0.04 1.64 1.48 1lsjB1 LEU 157 HB3 0.16 -0.09 0.03 -0.04 1.64 1.70 1lsjB1 LEU 157 HG -0.24 -0.01 -0.22 -0.04 1.64 1.13 1lsjB1 LEU 157 HD13 -0.03 0.02 -0.09 -0.04 0.93 0.79 1lsjB1 LEU 157 HD23 0.40 -0.00 -0.16 -0.04 0.89 1.09 1lsjB1 HIS 158 H -0.09 0.73 0.17 -0.55 8.41 8.68 1lsjB1 HIS 158 HA -0.01 0.09 0.93 -0.75 4.63 4.89 1lsjB1 HIS 158 HB2 -0.11 -0.03 0.04 -0.04 3.26 3.13 1lsjB1 HIS 158 HB3 -0.14 -0.10 0.24 -0.04 3.20 3.16 1lsjB1 HIS 158 HD2 0.01 0.21 -0.02 -0.04 6.97 7.13 1lsjB1 HIS 158 HE1 0.04 -0.12 -0.01 -0.04 7.75 7.62 1lsjB1 PHE 159 H 0.11 0.11 0.19 -0.55 8.34 8.20 1lsjB1 PHE 159 HA -0.15 0.32 0.85 -0.75 4.62 4.88 1lsjB1 PHE 159 HB2 -0.12 -0.12 -0.01 -0.04 3.15 2.86 1lsjB1 PHE 159 HB3 -0.06 0.07 0.09 -0.04 3.06 3.13 1lsjB1 PHE 159 HD2 -0.02 0.06 -0.05 -0.04 7.28 7.23 1lsjB1 PHE 159 HE2 -0.00 0.05 -0.16 -0.04 7.38 7.23 1lsjB1 PHE 159 HZ 0.10 0.02 -0.17 -0.04 7.32 7.23 1lsjB1 PHE 160 H 0.25 0.40 0.12 -0.55 8.34 8.56 1lsjB1 PHE 160 HA -0.03 0.08 0.93 -0.75 4.62 4.85 1lsjB1 PHE 160 HB2 0.02 0.05 -0.02 -0.04 3.15 3.17 1lsjB1 PHE 160 HB3 0.03 0.05 -0.05 -0.04 3.06 3.05 1lsjB1 PHE 160 HD2 -0.01 0.15 -0.11 -0.04 7.28 7.26 1lsjB1 PHE 160 HE2 0.06 -0.07 -0.13 -0.04 7.38 7.20 1lsjB1 PHE 160 HZ 0.21 -0.15 -0.04 -0.04 7.32 7.29 1lsjB1 ASN 161 H 0.10 0.10 0.09 -0.55 8.53 8.27 1lsjB1 ASN 161 HA 0.05 -0.11 0.46 -0.75 4.76 4.41 1lsjB1 ASN 161 HB2 0.00 -0.07 0.08 -0.04 2.88 2.86 1lsjB1 ASN 161 HB3 0.03 0.04 0.13 -0.04 2.79 2.95 1lsjB1 ASN 161 HD21 -0.13 0.01 -0.07 -0.04 7.03 6.79 1lsjB1 ASN 161 HD22 -0.13 0.03 -0.13 -0.04 7.74 7.46 1lsjB1 PRO 162 HA 0.03 -0.05 0.40 -0.51 4.44 4.32 1lsjB1 PRO 162 HB2 0.06 0.01 0.07 -0.04 2.28 2.38 1lsjB1 PRO 162 HB3 0.04 0.04 0.07 -0.04 2.02 2.13 1lsjB1 PRO 162 HG2 0.10 0.08 0.07 -0.04 2.03 2.23 1lsjB1 PRO 162 HG3 0.09 0.01 -0.00 -0.04 2.03 2.09 1lsjB1 PRO 162 HD2 0.11 0.02 0.28 -0.04 3.68 4.06 1lsjB1 PRO 162 HD3 0.19 0.20 0.38 -0.04 3.65 4.38 1lsjB1 VAL 163 H 0.02 0.01 0.10 -0.55 8.24 7.82 1lsjB1 VAL 163 HA 0.10 0.26 0.36 -0.75 4.13 4.10 1lsjB1 VAL 163 HB -0.06 -0.05 0.00 -0.04 2.12 1.97 1lsjB1 VAL 163 HG13 -0.12 0.02 -0.27 -0.04 0.97 0.57 1lsjB1 VAL 163 HG23 -0.05 -0.03 -0.06 -0.04 0.95 0.76 1lsjB1 PRO 164 HA 0.04 0.21 0.42 -0.51 4.44 4.59 1lsjB1 PRO 164 HB2 0.04 0.06 0.01 -0.04 2.28 2.35 1lsjB1 PRO 164 HB3 0.02 0.02 0.05 -0.04 2.02 2.08 1lsjB1 PRO 164 HG2 0.03 0.02 -0.12 -0.04 2.03 1.93 1lsjB1 PRO 164 HG3 0.01 -0.00 -0.01 -0.04 2.03 1.99 1lsjB1 PRO 164 HD2 0.01 -0.16 -0.11 -0.04 3.68 3.39 1lsjB1 PRO 164 HD3 -0.01 0.08 0.10 -0.04 3.65 3.77 1lsjB1 VAL 165 H 0.06 0.37 -0.57 -0.55 8.24 7.55 1lsjB1 VAL 165 HA 0.05 0.20 0.90 -0.75 4.13 4.52 1lsjB1 VAL 165 HB 0.07 0.01 0.13 -0.04 2.12 2.29 1lsjB1 VAL 165 HG13 0.05 -0.02 -0.17 -0.04 0.97 0.78 1lsjB1 VAL 165 HG23 0.05 -0.03 -0.10 -0.04 0.95 0.82 1lsjB1 MET 166 H 0.09 0.49 0.12 -0.55 8.47 8.62 1lsjB1 MET 166 HA 0.05 -0.09 0.43 -0.75 4.52 4.16 1lsjB1 MET 166 HB2 0.18 0.18 0.08 -0.04 2.15 2.55 1lsjB1 MET 166 HB3 0.14 -0.16 -0.01 -0.04 2.03 1.96 1lsjB1 MET 166 HG2 0.12 0.05 -0.29 -0.04 2.63 2.47 1lsjB1 MET 166 HG3 0.20 -0.10 -0.57 -0.04 2.56 2.04 1lsjB1 MET 166 HE3 0.06 -0.01 -0.07 -0.04 2.10 2.04 1lsjB1 LYS 167 H 0.03 0.04 0.22 -0.55 8.42 8.16 1lsjB1 LYS 167 HA 0.06 0.28 0.54 -0.75 4.32 4.45 1lsjB1 LYS 167 HB2 0.03 -0.11 0.09 -0.04 1.87 1.84 1lsjB1 LYS 167 HB3 0.06 0.01 0.15 -0.04 1.79 1.97 1lsjB1 LYS 167 HG2 0.03 0.05 0.11 -0.04 1.46 1.61 1lsjB1 LYS 167 HG3 0.03 -0.07 0.05 -0.04 1.46 1.43 1lsjB1 LYS 167 HD2 0.03 0.17 0.07 -0.04 1.69 1.91 1lsjB1 LYS 167 HD3 0.04 0.06 -0.17 -0.04 1.68 1.57 1lsjB1 LYS 167 HE2 0.03 0.06 0.03 -0.04 2.99 3.07 1lsjB1 LYS 167 HE3 0.02 -0.12 0.03 -0.04 2.99 2.88 1lsjB1 LEU 168 H 0.03 -0.04 -0.24 -0.55 8.37 7.57 1lsjB1 LEU 168 HA -0.00 0.35 0.87 -0.75 4.35 4.81 1lsjB1 LEU 168 HB2 -0.14 -0.01 0.01 -0.04 1.64 1.46 1lsjB1 LEU 168 HB3 -0.22 -0.08 -0.00 -0.04 1.64 1.29 1lsjB1 LEU 168 HG 0.05 -0.01 -0.28 -0.04 1.64 1.36 1lsjB1 LEU 168 HD13 -0.12 0.09 0.02 -0.04 0.93 0.88 1lsjB1 LEU 168 HD23 -0.37 -0.04 -0.08 -0.04 0.89 0.35 1lsjB1 VAL 169 H 0.00 0.46 0.18 -0.55 8.24 8.32 1lsjB1 VAL 169 HA -0.08 0.25 0.70 -0.75 4.13 4.25 1lsjB1 VAL 169 HB -0.31 0.12 -0.26 -0.04 2.12 1.63 1lsjB1 VAL 169 HG13 -0.10 -0.01 -0.23 -0.04 0.97 0.59 1lsjB1 VAL 169 HG23 -0.64 -0.02 -0.35 -0.04 0.95 -0.11 1lsjB1 GLU 170 H 0.02 0.61 0.24 -0.55 8.60 8.92 1lsjB1 GLU 170 HA 0.03 0.18 0.89 -0.75 4.29 4.63 1lsjB1 GLU 170 HB2 0.07 -0.07 0.16 -0.04 2.09 2.21 1lsjB1 GLU 170 HB3 0.02 0.00 -0.01 -0.04 1.99 1.96 1lsjB1 GLU 170 HG2 0.23 0.06 -0.10 -0.04 2.34 2.50 1lsjB1 GLU 170 HG3 0.58 0.11 -0.00 -0.04 2.34 2.99 1lsjB1 VAL 171 H 0.01 0.74 0.33 -0.55 8.24 8.77 1lsjB1 VAL 171 HA -0.05 0.22 0.85 -0.75 4.13 4.39 1lsjB1 VAL 171 HB 0.13 -0.02 0.15 -0.04 2.12 2.34 1lsjB1 VAL 171 HG13 -0.00 0.01 -0.11 -0.04 0.97 0.82 1lsjB1 VAL 171 HG23 -0.10 0.01 -0.13 -0.04 0.95 0.70 1lsjB1 ILE 172 H -0.12 0.38 0.16 -0.55 8.25 8.12 1lsjB1 ILE 172 HA -0.08 0.38 0.84 -0.75 4.18 4.57 1lsjB1 ILE 172 HB -0.22 -0.17 0.22 -0.04 1.89 1.68 1lsjB1 ILE 172 HG12 -2.19 -0.06 -0.04 -0.04 1.49 -0.84 1lsjB1 ILE 172 HG13 -0.57 0.17 -0.11 -0.04 1.21 0.65 1lsjB1 ILE 172 HG23 0.04 -0.02 -0.31 -0.04 0.93 0.60 1lsjB1 ILE 172 HD13 -0.70 -0.06 -0.30 -0.04 0.88 -0.22 1lsjB1 LYS 173 H 0.00 0.40 0.26 -0.55 8.42 8.53 1lsjB1 LYS 173 HA 0.07 0.13 0.96 -0.75 4.32 4.73 1lsjB1 LYS 173 HB2 0.01 0.04 -0.06 -0.04 1.87 1.82 1lsjB1 LYS 173 HB3 -0.09 -0.04 0.11 -0.04 1.79 1.73 1lsjB1 LYS 173 HG2 -0.03 0.18 -0.07 -0.04 1.46 1.50 1lsjB1 LYS 173 HG3 0.04 -0.02 -0.01 -0.04 1.46 1.44 1lsjB1 LYS 173 HD2 -0.48 -0.04 -0.07 -0.04 1.69 1.06 1lsjB1 LYS 173 HD3 -0.30 -0.05 -0.07 -0.04 1.68 1.22 1lsjB1 LYS 173 HE2 -0.07 0.11 -0.10 -0.04 2.99 2.89 1lsjB1 LYS 173 HE3 -0.01 0.06 -0.40 -0.04 2.99 2.60 1lsjB1 THR 174 H 0.06 0.22 0.25 -0.55 8.28 8.26 1lsjB1 THR 174 HA 0.03 0.08 0.70 -0.75 4.39 4.45 1lsjB1 THR 174 HB 0.02 0.06 0.16 -0.04 4.32 4.52 1lsjB1 THR 174 HG23 0.07 0.01 -0.09 -0.04 1.22 1.17 1lsjB1 PRO 175 HA -0.01 0.18 0.49 -0.51 4.44 4.59 1lsjB1 PRO 175 HB2 -0.01 0.06 0.17 -0.04 2.28 2.46 1lsjB1 PRO 175 HB3 -0.01 0.04 0.14 -0.04 2.02 2.15 1lsjB1 PRO 175 HG2 -0.00 0.04 0.02 -0.04 2.03 2.05 1lsjB1 PRO 175 HG3 -0.00 0.06 0.09 -0.04 2.03 2.14 1lsjB1 PRO 175 HD2 0.01 0.00 0.26 -0.04 3.68 3.91 1lsjB1 PRO 175 HD3 0.01 0.13 0.21 -0.04 3.65 3.95 1lsjB1 MET 176 H 0.01 -0.20 -0.96 -0.55 8.47 6.78 1lsjB1 MET 176 HA 0.01 0.21 0.77 -0.75 4.52 4.75 1lsjB1 MET 176 HB2 0.01 -0.05 -0.11 -0.04 2.15 1.97 1lsjB1 MET 176 HB3 0.01 -0.04 -0.16 -0.04 2.03 1.79 1lsjB1 MET 176 HG2 -0.00 0.08 -0.07 -0.04 2.63 2.59 1lsjB1 MET 176 HG3 -0.00 -0.07 -0.30 -0.04 2.56 2.15 1lsjB1 MET 176 HE3 -0.03 -0.02 -0.05 -0.04 2.10 1.96 1lsjB1 THR 177 H 0.03 -0.06 0.03 -0.55 8.28 7.73 1lsjB1 THR 177 HA 0.06 0.14 0.57 -0.75 4.39 4.40 1lsjB1 THR 177 HB 0.04 0.00 0.17 -0.04 4.32 4.50 1lsjB1 THR 177 HG23 0.10 0.06 0.00 -0.04 1.22 1.34 1lsjB1 SER 178 H 0.05 0.49 0.40 -0.55 8.46 8.86 1lsjB1 SER 178 HA 0.03 0.16 0.59 -0.75 4.49 4.52 1lsjB1 SER 178 HB2 0.03 -0.08 0.20 -0.04 3.95 4.07 1lsjB1 SER 178 HB3 0.03 0.14 0.23 -0.04 3.93 4.28 1lsjB1 GLN 179 H 0.04 0.20 0.20 -0.55 8.47 8.37 1lsjB1 GLN 179 HA 0.12 0.12 0.46 -0.75 4.36 4.30 1lsjB1 GLN 179 HB2 0.03 0.06 0.13 -0.04 2.15 2.33 1lsjB1 GLN 179 HB3 0.05 -0.01 0.13 -0.04 2.02 2.15 1lsjB1 GLN 179 HG2 0.06 0.04 -0.00 -0.04 2.40 2.45 1lsjB1 GLN 179 HG3 0.11 -0.01 -0.13 -0.04 2.39 2.32 1lsjB1 GLN 179 HE21 -0.09 0.02 -0.01 -0.04 6.97 6.85 1lsjB1 GLN 179 HE22 -0.02 0.01 0.02 -0.04 7.69 7.66 1lsjB1 LYS 180 H 0.06 0.07 -0.07 -0.55 8.42 7.93 1lsjB1 LYS 180 HA 0.06 0.10 0.37 -0.75 4.32 4.10 1lsjB1 LYS 180 HB2 0.04 -0.02 0.12 -0.04 1.87 1.97 1lsjB1 LYS 180 HB3 0.04 0.04 0.02 -0.04 1.79 1.86 1lsjB1 LYS 180 HG2 0.04 -0.01 0.00 -0.04 1.46 1.45 1lsjB1 LYS 180 HG3 0.04 0.02 0.06 -0.04 1.46 1.54 1lsjB1 LYS 180 HD2 0.03 0.12 0.00 -0.04 1.69 1.80 1lsjB1 LYS 180 HD3 0.03 -0.03 0.01 -0.04 1.68 1.65 1lsjB1 LYS 180 HE2 0.03 -0.05 -0.02 -0.04 2.99 2.91 1lsjB1 LYS 180 HE3 0.04 0.01 -0.05 -0.04 2.99 2.95 1lsjB1 THR 181 H 0.07 0.04 -0.34 -0.55 8.28 7.51 1lsjB1 THR 181 HA 0.04 0.10 0.41 -0.75 4.39 4.19 1lsjB1 THR 181 HB 0.09 0.08 0.16 -0.04 4.32 4.61 1lsjB1 THR 181 HG23 0.04 -0.00 -0.20 -0.04 1.22 1.02 1lsjB1 PHE 182 H 0.21 0.53 -0.10 -0.55 8.34 8.43 1lsjB1 PHE 182 HA 0.02 0.02 0.29 -0.75 4.62 4.19 1lsjB1 PHE 182 HB2 0.01 0.02 0.05 -0.04 3.15 3.19 1lsjB1 PHE 182 HB3 0.02 0.06 0.17 -0.04 3.06 3.27 1lsjB1 PHE 182 HD2 0.01 0.01 -0.10 -0.04 7.28 7.16 1lsjB1 PHE 182 HE2 0.01 0.04 -0.06 -0.04 7.38 7.33 1lsjB1 PHE 182 HZ 0.01 -0.02 -0.09 -0.04 7.32 7.18 1lsjB1 GLU 183 H 0.15 0.69 -0.11 -0.55 8.60 8.78 1lsjB1 GLU 183 HA -0.21 -0.01 0.37 -0.75 4.29 3.69 1lsjB1 GLU 183 HB2 0.06 0.10 0.12 -0.04 2.09 2.32 1lsjB1 GLU 183 HB3 0.02 -0.01 -0.01 -0.04 1.99 1.94 1lsjB1 GLU 183 HG2 0.09 -0.03 0.02 -0.04 2.34 2.38 1lsjB1 GLU 183 HG3 0.23 0.03 0.06 -0.04 2.34 2.63 1lsjB1 SER 184 H 0.01 0.47 -0.30 -0.55 8.46 8.09 1lsjB1 SER 184 HA 0.03 0.07 0.49 -0.75 4.49 4.32 1lsjB1 SER 184 HB2 0.03 0.08 0.22 -0.04 3.95 4.24 1lsjB1 SER 184 HB3 0.02 0.11 0.22 -0.04 3.93 4.24 1lsjB1 LEU 185 H -0.03 0.59 -0.10 -0.55 8.37 8.29 1lsjB1 LEU 185 HA 0.11 0.01 0.41 -0.75 4.35 4.13 1lsjB1 LEU 185 HB2 -0.07 0.14 0.06 -0.04 1.64 1.73 1lsjB1 LEU 185 HB3 0.01 -0.07 -0.02 -0.04 1.64 1.52 1lsjB1 LEU 185 HG 0.01 0.13 -0.03 -0.04 1.64 1.70 1lsjB1 LEU 185 HD13 0.02 -0.01 -0.18 -0.04 0.93 0.71 1lsjB1 LEU 185 HD23 0.01 -0.02 -0.14 -0.04 0.89 0.70 1lsjB1 VAL 186 H -0.22 0.43 -0.26 -0.55 8.24 7.64 1lsjB1 VAL 186 HA -0.16 0.01 0.47 -0.75 4.13 3.70 1lsjB1 VAL 186 HB -0.27 0.09 0.13 -0.04 2.12 2.03 1lsjB1 VAL 186 HG13 -0.11 -0.01 -0.10 -0.04 0.97 0.71 1lsjB1 VAL 186 HG23 -0.92 0.06 -0.08 -0.04 0.95 -0.03 1lsjB1 ASP 187 H -0.02 0.59 -0.10 -0.55 8.40 8.32 1lsjB1 ASP 187 HA 0.00 0.04 0.48 -0.75 4.63 4.40 1lsjB1 ASP 187 HB2 0.06 0.14 0.20 -0.04 2.71 3.06 1lsjB1 ASP 187 HB3 0.06 -0.03 0.02 -0.04 2.70 2.71 1lsjB1 PHE 188 H 0.18 0.51 -0.13 -0.55 8.34 8.35 1lsjB1 PHE 188 HA 0.10 0.07 0.37 -0.75 4.62 4.40 1lsjB1 PHE 188 HB2 0.04 0.01 0.08 -0.04 3.15 3.24 1lsjB1 PHE 188 HB3 0.00 0.04 0.11 -0.04 3.06 3.17 1lsjB1 PHE 188 HD2 0.09 0.04 -0.10 -0.04 7.28 7.27 1lsjB1 PHE 188 HE2 -0.34 0.01 -0.18 -0.04 7.38 6.83 1lsjB1 PHE 188 HZ -0.18 -0.02 -0.16 -0.04 7.32 6.92 1lsjB1 SER 189 H 0.03 0.53 -0.30 -0.55 8.46 8.17 1lsjB1 SER 189 HA -0.22 -0.02 0.25 -0.75 4.49 3.75 1lsjB1 SER 189 HB2 -0.06 0.16 0.09 -0.04 3.95 4.10 1lsjB1 SER 189 HB3 -0.07 -0.07 -0.19 -0.04 3.93 3.56 1lsjB1 LYS 190 H -0.04 0.41 -0.22 -0.55 8.42 8.01 1lsjB1 LYS 190 HA -0.04 0.27 0.46 -0.75 4.32 4.26 1lsjB1 LYS 190 HB2 -0.01 0.10 0.15 -0.04 1.87 2.06 1lsjB1 LYS 190 HB3 -0.03 -0.06 0.07 -0.04 1.79 1.73 1lsjB1 LYS 190 HG2 -0.05 0.03 0.10 -0.04 1.46 1.50 1lsjB1 LYS 190 HG3 -0.03 0.23 0.15 -0.04 1.46 1.77 1lsjB1 LYS 190 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.60 1lsjB1 LYS 190 HD3 -0.04 -0.04 0.03 -0.04 1.68 1.59 1lsjB1 LYS 190 HE2 -0.05 0.00 0.03 -0.04 2.99 2.93 1lsjB1 LYS 190 HE3 -0.03 0.00 -0.01 -0.04 2.99 2.91 1lsjB1 ALA 191 H -0.02 0.44 -0.31 -0.55 8.40 7.97 1lsjB1 ALA 191 HA 0.04 -0.02 0.41 -0.75 4.34 4.01 1lsjB1 ALA 191 HB3 0.17 0.04 0.11 -0.04 1.41 1.68 1lsjB1 LEU 192 H -0.21 0.39 -0.31 -0.55 8.37 7.69 1lsjB1 LEU 192 HA -0.06 0.10 0.42 -0.75 4.35 4.06 1lsjB1 LEU 192 HB2 -0.16 0.09 0.01 -0.04 1.64 1.54 1lsjB1 LEU 192 HB3 -0.09 -0.07 -0.01 -0.04 1.64 1.43 1lsjB1 LEU 192 HG -1.09 0.15 -0.10 -0.04 1.64 0.56 1lsjB1 LEU 192 HD13 -0.10 -0.05 -0.14 -0.04 0.93 0.60 1lsjB1 LEU 192 HD23 -0.35 -0.02 -0.21 -0.04 0.89 0.27 1lsjB1 GLY 193 H -0.03 0.47 -0.71 -0.55 8.43 7.62 1lsjB1 GLY 193 HA2 -0.01 0.02 0.32 -0.51 4.01 3.83 1lsjB1 GLY 193 HA3 0.00 0.02 0.54 -0.51 4.01 4.07 1lsjB1 LYS 194 H -0.03 0.41 -0.10 -0.55 8.42 8.14 1lsjB1 LYS 194 HA 0.04 0.17 0.73 -0.75 4.32 4.50 1lsjB1 LYS 194 HB2 -0.03 -0.06 -0.19 -0.04 1.87 1.55 1lsjB1 LYS 194 HB3 0.02 -0.04 -0.16 -0.04 1.79 1.57 1lsjB1 LYS 194 HG2 0.02 0.02 -0.29 -0.04 1.46 1.17 1lsjB1 LYS 194 HG3 0.11 -0.15 -0.19 -0.04 1.46 1.19 1lsjB1 LYS 194 HD2 0.10 -0.02 -0.16 -0.04 1.69 1.58 1lsjB1 LYS 194 HD3 0.06 0.07 -0.28 -0.04 1.68 1.48 1lsjB1 LYS 194 HE2 0.08 -0.04 -0.16 -0.04 2.99 2.83 1lsjB1 LYS 194 HE3 0.21 -0.16 -0.10 -0.04 2.99 2.90 1lsjB1 HIS 195 H 0.10 0.75 0.23 -0.55 8.41 8.95 1lsjB1 HIS 195 HA -0.02 0.18 0.82 -0.75 4.63 4.85 1lsjB1 HIS 195 HB2 -0.01 0.04 -0.08 -0.04 3.26 3.17 1lsjB1 HIS 195 HB3 -0.02 -0.08 0.11 -0.04 3.20 3.17 1lsjB1 HIS 195 HD2 -0.01 0.21 -0.13 -0.04 6.97 7.00 1lsjB1 HIS 195 HE1 -0.01 -0.05 -0.02 -0.04 7.75 7.62 1lsjB1 PRO 196 HA -0.00 0.30 0.88 -0.51 4.44 5.11 1lsjB1 PRO 196 HB2 -0.05 -0.03 -0.01 -0.04 2.28 2.15 1lsjB1 PRO 196 HB3 -0.05 0.00 0.03 -0.04 2.02 1.96 1lsjB1 PRO 196 HG2 0.03 -0.03 0.10 -0.04 2.03 2.09 1lsjB1 PRO 196 HG3 -0.04 0.17 0.12 -0.04 2.03 2.24 1lsjB1 PRO 196 HD2 0.06 0.13 0.18 -0.04 3.68 4.01 1lsjB1 PRO 196 HD3 0.01 0.15 -0.28 -0.04 3.65 3.49 1lsjB1 VAL 197 H 0.01 0.43 0.45 -0.55 8.24 8.57 1lsjB1 VAL 197 HA 0.05 0.19 0.84 -0.75 4.13 4.45 1lsjB1 VAL 197 HB 0.01 0.00 0.08 -0.04 2.12 2.17 1lsjB1 VAL 197 HG13 -0.12 0.03 -0.17 -0.04 0.97 0.67 1lsjB1 VAL 197 HG23 0.02 -0.01 -0.10 -0.04 0.95 0.82 1lsjB1 SER 198 H 0.09 0.18 0.18 -0.55 8.46 8.36 1lsjB1 SER 198 HA 0.16 0.33 1.14 -0.75 4.49 5.36 1lsjB1 SER 198 HB2 0.41 0.03 -0.01 -0.04 3.95 4.34 1lsjB1 SER 198 HB3 0.10 -0.02 0.11 -0.04 3.93 4.07 1lsjB1 CYS 199 H 0.03 0.50 0.26 -0.55 8.50 8.74 1lsjB1 CYS 199 HA 0.03 0.10 0.64 -0.75 4.58 4.60 1lsjB1 CYS 199 HB2 0.07 0.06 -0.20 -0.04 2.97 2.85 1lsjB1 CYS 199 HB3 0.03 -0.08 -0.08 -0.04 2.97 2.80 1lsjB1 LYS 200 H 0.03 0.13 0.12 -0.55 8.42 8.15 1lsjB1 LYS 200 HA 0.01 0.21 0.56 -0.75 4.32 4.35 1lsjB1 LYS 200 HB2 0.03 0.01 0.02 -0.04 1.87 1.89 1lsjB1 LYS 200 HB3 0.02 -0.03 0.11 -0.04 1.79 1.85 1lsjB1 LYS 200 HG2 -0.02 0.06 0.03 -0.04 1.46 1.49 1lsjB1 LYS 200 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.46 1lsjB1 LYS 200 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 1lsjB1 LYS 200 HD3 -0.01 0.00 0.02 -0.04 1.68 1.65 1lsjB1 LYS 200 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.92 1lsjB1 LYS 200 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.93 1lsjB1 ASP 201 H 0.06 0.23 0.13 -0.55 8.40 8.26 1lsjB1 ASP 201 HA 0.27 0.08 0.54 -0.75 4.63 4.77 1lsjB1 ASP 201 HB2 0.09 0.04 0.00 -0.04 2.71 2.80 1lsjB1 ASP 201 HB3 0.06 0.05 0.25 -0.04 2.70 3.03 1lsjB1 THR 202 H 0.27 0.45 0.14 -0.55 8.28 8.59 1lsjB1 THR 202 HA 0.00 0.19 0.83 -0.75 4.39 4.66 1lsjB1 THR 202 HB -0.03 0.09 -0.01 -0.04 4.32 4.32 1lsjB1 THR 202 HG23 0.02 -0.03 -0.29 -0.04 1.22 0.88 1lsjB1 PRO 203 HA -0.14 -0.06 0.33 -0.51 4.44 4.05 1lsjB1 PRO 203 HB2 -0.48 0.08 -0.04 -0.04 2.28 1.81 1lsjB1 PRO 203 HB3 -0.03 0.00 0.04 -0.04 2.02 1.98 1lsjB1 PRO 203 HG2 -0.27 0.07 0.05 -0.04 2.03 1.85 1lsjB1 PRO 203 HG3 -0.17 0.09 0.05 -0.04 2.03 1.95 1lsjB1 PRO 203 HD2 -0.08 0.13 0.19 -0.04 3.68 3.88 1lsjB1 PRO 203 HD3 -0.06 0.10 0.13 -0.04 3.65 3.78 1lsjB1 GLY 204 H -0.23 0.16 0.13 -0.55 8.43 7.95 1lsjB1 GLY 204 HA2 0.13 -0.01 0.31 -0.51 4.01 3.94 1lsjB1 GLY 204 HA3 0.07 0.15 0.40 -0.51 4.01 4.12 1lsjB1 PHE 205 H -0.22 0.74 -0.34 -0.55 8.34 7.97 1lsjB1 PHE 205 HA 0.03 0.11 0.33 -0.75 4.62 4.33 1lsjB1 PHE 205 HB2 0.10 -0.07 0.09 -0.04 3.15 3.23 1lsjB1 PHE 205 HB3 0.08 0.02 0.09 -0.04 3.06 3.21 1lsjB1 PHE 205 HD2 -0.13 0.05 0.02 -0.04 7.28 7.19 1lsjB1 PHE 205 HE2 -0.18 0.04 0.01 -0.04 7.38 7.21 1lsjB1 PHE 205 HZ -0.02 -0.03 -0.01 -0.04 7.32 7.22 1lsjB1 ILE 206 H 0.35 -0.01 0.25 -0.55 8.25 8.29 1lsjB1 ILE 206 HA 0.11 0.32 1.04 -0.75 4.18 4.89 1lsjB1 ILE 206 HB 0.14 -0.12 0.13 -0.04 1.89 2.00 1lsjB1 ILE 206 HG12 0.08 0.10 -0.12 -0.04 1.49 1.52 1lsjB1 ILE 206 HG13 0.13 -0.11 -0.27 -0.04 1.21 0.93 1lsjB1 ILE 206 HG23 0.05 0.02 -0.15 -0.04 0.93 0.80 1lsjB1 ILE 206 HD13 0.05 0.04 -0.08 -0.04 0.88 0.85 1lsjB1 VAL 207 H 0.25 0.10 0.17 -0.55 8.24 8.21 1lsjB1 VAL 207 HA 0.08 0.14 0.36 -0.75 4.13 3.96 1lsjB1 VAL 207 HB 0.44 -0.06 0.16 -0.04 2.12 2.62 1lsjB1 VAL 207 HG13 0.01 0.02 -0.10 -0.04 0.97 0.85 1lsjB1 VAL 207 HG23 -0.15 0.02 0.04 -0.04 0.95 0.83 1lsjB1 ASN 208 H 0.33 0.19 0.06 -0.55 8.53 8.57 1lsjB1 ASN 208 HA 0.24 0.00 0.48 -0.75 4.76 4.73 1lsjB1 ASN 208 HB2 0.26 0.11 0.16 -0.04 2.88 3.36 1lsjB1 ASN 208 HB3 0.30 0.00 0.06 -0.04 2.79 3.12 1lsjB1 ASN 208 HD21 0.32 0.03 0.04 -0.04 7.03 7.38 1lsjB1 ASN 208 HD22 0.17 0.03 0.07 -0.04 7.74 7.97 1lsjB1 ARG 209 H 0.17 0.29 -0.51 -0.55 8.46 7.86 1lsjB1 ARG 209 HA -0.04 0.03 0.36 -0.75 4.34 3.93 1lsjB1 ARG 209 HB2 -0.03 -0.07 -0.27 -0.04 1.90 1.49 1lsjB1 ARG 209 HB3 0.04 0.14 -0.29 -0.04 1.80 1.65 1lsjB1 ARG 209 HG2 -0.06 0.04 -0.09 -0.04 1.67 1.51 1lsjB1 ARG 209 HG3 -0.06 -0.03 -0.20 -0.04 1.67 1.34 1lsjB1 ARG 209 HD2 -0.40 -0.08 0.05 -0.04 3.22 2.75 1lsjB1 ARG 209 HD3 -0.35 0.32 0.03 -0.04 3.22 3.17 1lsjB1 LEU 210 H 0.11 0.35 -0.34 -0.55 8.37 7.95 1lsjB1 LEU 210 HA 0.06 0.15 0.82 -0.75 4.35 4.63 1lsjB1 LEU 210 HB2 0.05 0.09 0.07 -0.04 1.64 1.80 1lsjB1 LEU 210 HB3 0.03 -0.05 0.07 -0.04 1.64 1.65 1lsjB1 LEU 210 HG 0.03 0.05 -0.09 -0.04 1.64 1.59 1lsjB1 LEU 210 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 1lsjB1 LEU 210 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 1lsjB1 LEU 211 H 0.16 0.22 -0.02 -0.55 8.37 8.19 1lsjB1 LEU 211 HA 0.21 0.19 0.96 -0.75 4.35 4.96 1lsjB1 LEU 211 HB2 0.09 0.04 0.03 -0.04 1.64 1.76 1lsjB1 LEU 211 HB3 0.16 -0.00 0.10 -0.04 1.64 1.86 1lsjB1 LEU 211 HG 0.15 -0.06 -0.41 -0.04 1.64 1.28 1lsjB1 LEU 211 HD13 0.17 0.00 -0.01 -0.04 0.93 1.05 1lsjB1 LEU 211 HD23 0.13 -0.01 -0.09 -0.04 0.89 0.88 1lsjB1 VAL 212 H 0.25 0.50 0.19 -0.55 8.24 8.63 1lsjB1 VAL 212 HA 0.11 -0.01 0.43 -0.75 4.13 3.90 1lsjB1 VAL 212 HB 0.51 0.17 0.10 -0.04 2.12 2.86 1lsjB1 VAL 212 HG13 -0.02 -0.02 -0.06 -0.04 0.97 0.82 1lsjB1 VAL 212 HG23 0.13 -0.01 0.13 -0.04 0.95 1.16 1lsjB1 PRO 213 HA 0.21 0.12 0.46 -0.51 4.44 4.72 1lsjB1 PRO 213 HB2 0.12 0.02 -0.06 -0.04 2.28 2.32 1lsjB1 PRO 213 HB3 0.20 0.05 0.05 -0.04 2.02 2.28 1lsjB1 PRO 213 HG2 0.14 0.02 -0.20 -0.04 2.03 1.95 1lsjB1 PRO 213 HG3 0.07 0.27 0.02 -0.04 2.03 2.35 1lsjB1 PRO 213 HD2 0.27 0.04 -0.16 -0.04 3.68 3.79 1lsjB1 PRO 213 HD3 0.48 0.11 0.03 -0.04 3.65 4.24 1lsjB1 TYR 214 H 0.24 0.23 -0.67 -0.55 8.29 7.54 1lsjB1 TYR 214 HA 0.04 0.07 0.47 -0.75 4.56 4.39 1lsjB1 TYR 214 HB2 0.06 0.04 0.08 -0.04 3.06 3.20 1lsjB1 TYR 214 HB3 0.06 0.17 0.14 -0.04 2.98 3.31 1lsjB1 TYR 214 HD2 0.04 0.04 0.04 -0.04 7.15 7.23 1lsjB1 TYR 214 HE2 0.05 -0.01 -0.03 -0.04 6.85 6.82 1lsjB1 LEU 215 H -0.07 0.57 -0.01 -0.55 8.37 8.32 1lsjB1 LEU 215 HA -0.72 -0.04 0.40 -0.75 4.35 3.24 1lsjB1 LEU 215 HB2 -0.07 0.16 0.19 -0.04 1.64 1.88 1lsjB1 LEU 215 HB3 -0.19 -0.09 0.02 -0.04 1.64 1.34 1lsjB1 LEU 215 HG 0.01 0.35 0.02 -0.04 1.64 1.98 1lsjB1 LEU 215 HD13 0.01 -0.03 -0.08 -0.04 0.93 0.79 1lsjB1 LEU 215 HD23 -0.33 -0.01 0.01 -0.04 0.89 0.52 1lsjB1 MET 216 H -0.02 0.58 -0.21 -0.55 8.47 8.27 1lsjB1 MET 216 HA -0.02 -0.04 0.47 -0.75 4.52 4.17 1lsjB1 MET 216 HB2 0.08 0.16 0.12 -0.04 2.15 2.47 1lsjB1 MET 216 HB3 0.06 0.03 -0.01 -0.04 2.03 2.06 1lsjB1 MET 216 HG2 0.06 0.11 -0.00 -0.04 2.63 2.76 1lsjB1 MET 216 HG3 0.12 0.09 -0.04 -0.04 2.56 2.69 1lsjB1 MET 216 HE3 0.05 0.01 -0.09 -0.04 2.10 2.03 1lsjB1 GLU 217 H -0.01 0.50 -0.22 -0.55 8.60 8.32 1lsjB1 GLU 217 HA 0.03 0.02 0.44 -0.75 4.29 4.02 1lsjB1 GLU 217 HB2 0.07 0.14 0.24 -0.04 2.09 2.50 1lsjB1 GLU 217 HB3 0.06 -0.07 0.03 -0.04 1.99 1.96 1lsjB1 GLU 217 HG2 0.06 0.23 0.12 -0.04 2.34 2.71 1lsjB1 GLU 217 HG3 0.07 -0.04 0.03 -0.04 2.34 2.36 1lsjB1 ALA 218 H -0.21 0.53 -0.28 -0.55 8.40 7.89 1lsjB1 ALA 218 HA -0.03 0.03 0.41 -0.75 4.34 3.99 1lsjB1 ALA 218 HB3 -0.47 0.04 0.08 -0.04 1.41 1.01 1lsjB1 ILE 219 H -0.16 0.44 -0.24 -0.55 8.25 7.73 1lsjB1 ILE 219 HA 0.25 -0.04 0.41 -0.75 4.18 4.04 1lsjB1 ILE 219 HB 0.03 0.22 0.22 -0.04 1.89 2.32 1lsjB1 ILE 219 HG12 -0.12 -0.10 0.01 -0.04 1.49 1.24 1lsjB1 ILE 219 HG13 -0.30 0.24 0.08 -0.04 1.21 1.19 1lsjB1 ILE 219 HG23 0.24 -0.03 -0.12 -0.04 0.93 0.97 1lsjB1 ILE 219 HD13 0.19 -0.03 -0.03 -0.04 0.88 0.97 1lsjB1 ARG 220 H 0.05 0.70 -0.07 -0.55 8.46 8.58 1lsjB1 ARG 220 HA 0.07 -0.03 0.44 -0.75 4.34 4.07 1lsjB1 ARG 220 HB2 0.04 0.10 0.12 -0.04 1.90 2.12 1lsjB1 ARG 220 HB3 0.04 -0.03 0.02 -0.04 1.80 1.80 1lsjB1 ARG 220 HG2 0.04 -0.08 0.01 -0.04 1.67 1.60 1lsjB1 ARG 220 HG3 0.04 0.22 0.01 -0.04 1.67 1.90 1lsjB1 ARG 220 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.16 1lsjB1 ARG 220 HD3 0.03 -0.03 -0.01 -0.04 3.22 3.16 1lsjB1 LEU 221 H 0.09 0.55 -0.24 -0.55 8.37 8.22 1lsjB1 LEU 221 HA 0.07 0.04 0.42 -0.75 4.35 4.12 1lsjB1 LEU 221 HB2 0.07 0.06 0.11 -0.04 1.64 1.85 1lsjB1 LEU 221 HB3 0.12 0.13 0.16 -0.04 1.64 2.01 1lsjB1 LEU 221 HG 0.10 -0.10 -0.24 -0.04 1.64 1.37 1lsjB1 LEU 221 HD13 0.05 0.01 -0.00 -0.04 0.93 0.95 1lsjB1 LEU 221 HD23 0.09 -0.00 -0.06 -0.04 0.89 0.88 1lsjB1 TYR 222 H 0.29 0.43 -0.24 -0.55 8.29 8.21 1lsjB1 TYR 222 HA 0.03 0.15 0.51 -0.75 4.56 4.49 1lsjB1 TYR 222 HB2 0.12 -0.05 0.08 -0.04 3.06 3.16 1lsjB1 TYR 222 HB3 0.18 0.20 0.22 -0.04 2.98 3.53 1lsjB1 TYR 222 HD2 -0.03 0.16 0.09 -0.04 7.15 7.34 1lsjB1 TYR 222 HE2 -0.03 -0.03 0.04 -0.04 6.85 6.79 1lsjB1 GLU 223 H 0.10 0.57 0.00 -0.55 8.60 8.73 1lsjB1 GLU 223 HA -0.24 -0.00 0.44 -0.75 4.29 3.74 1lsjB1 GLU 223 HB2 0.03 0.10 0.15 -0.04 2.09 2.33 1lsjB1 GLU 223 HB3 -0.01 -0.03 0.07 -0.04 1.99 1.98 1lsjB1 GLU 223 HG2 0.05 -0.08 0.05 -0.04 2.34 2.32 1lsjB1 GLU 223 HG3 0.14 0.31 -0.01 -0.04 2.34 2.74 1lsjB1 ARG 224 H 0.00 0.41 -0.42 -0.55 8.46 7.90 1lsjB1 ARG 224 HA -0.02 0.04 0.48 -0.75 4.34 4.09 1lsjB1 ARG 224 HB2 0.02 0.25 0.21 -0.04 1.90 2.34 1lsjB1 ARG 224 HB3 0.01 -0.09 0.03 -0.04 1.80 1.71 1lsjB1 ARG 224 HG2 0.01 -0.03 0.06 -0.04 1.67 1.66 1lsjB1 ARG 224 HG3 0.00 -0.01 0.07 -0.04 1.67 1.69 1lsjB1 ARG 224 HD2 0.01 -0.04 0.00 -0.04 3.22 3.16 1lsjB1 ARG 224 HD3 0.02 0.01 -0.01 -0.04 3.22 3.19 1lsjB1 GLY 225 H -0.07 0.33 -0.47 -0.55 8.43 7.67 1lsjB1 GLY 225 HA2 -0.08 0.03 0.27 -0.51 4.01 3.73 1lsjB1 GLY 225 HA3 -0.04 0.09 0.53 -0.51 4.01 4.08 1lsjB1 ASP 226 H 0.02 0.30 -0.07 -0.55 8.40 8.10 1lsjB1 ASP 226 HA 0.02 0.09 0.41 -0.75 4.63 4.40 1lsjB1 ASP 226 HB2 0.05 0.01 0.06 -0.04 2.71 2.79 1lsjB1 ASP 226 HB3 0.03 -0.04 0.03 -0.04 2.70 2.68 1lsjB1 ALA 227 H 0.09 0.26 -0.09 -0.55 8.40 8.12 1lsjB1 ALA 227 HA 0.06 0.13 0.52 -0.75 4.34 4.29 1lsjB1 ALA 227 HB3 0.07 0.01 -0.12 -0.04 1.41 1.32 1lsjB1 SER 228 H 0.06 0.11 0.12 -0.55 8.46 8.21 1lsjB1 SER 228 HA 0.18 0.24 0.63 -0.75 4.49 4.79 1lsjB1 SER 228 HB2 0.00 -0.07 0.15 -0.04 3.95 3.99 1lsjB1 SER 228 HB3 0.05 0.17 0.11 -0.04 3.93 4.23 1lsjB1 LYS 229 H -0.45 0.25 0.19 -0.55 8.42 7.86 1lsjB1 LYS 229 HA -0.81 0.12 0.39 -0.75 4.32 3.27 1lsjB1 LYS 229 HB2 -0.55 0.00 0.12 -0.04 1.87 1.39 1lsjB1 LYS 229 HB3 -1.05 -0.04 0.00 -0.04 1.79 0.66 1lsjB1 LYS 229 HG2 -2.45 -0.00 0.05 -0.04 1.46 -0.98 1lsjB1 LYS 229 HG3 -2.76 0.04 0.11 -0.04 1.46 -1.20 1lsjB1 LYS 229 HD2 -0.69 0.07 0.06 -0.04 1.69 1.08 1lsjB1 LYS 229 HD3 -0.57 -0.02 0.10 -0.04 1.68 1.15 1lsjB1 LYS 229 HE2 -0.56 -0.11 0.01 -0.04 2.99 2.28 1lsjB1 LYS 229 HE3 -0.74 0.02 0.02 -0.04 2.99 2.25 1lsjB1 GLU 230 H -0.08 0.12 -0.11 -0.55 8.60 7.99 1lsjB1 GLU 230 HA 0.08 0.08 0.41 -0.75 4.29 4.10 1lsjB1 GLU 230 HB2 0.01 -0.04 0.09 -0.04 2.09 2.11 1lsjB1 GLU 230 HB3 0.01 0.09 -0.02 -0.04 1.99 2.03 1lsjB1 GLU 230 HG2 0.02 0.09 0.03 -0.04 2.34 2.44 1lsjB1 GLU 230 HG3 0.05 0.03 0.03 -0.04 2.34 2.41 1lsjB1 ASP 231 H 0.01 0.08 -0.19 -0.55 8.40 7.75 1lsjB1 ASP 231 HA 0.03 0.10 0.45 -0.75 4.63 4.46 1lsjB1 ASP 231 HB2 0.03 -0.04 0.11 -0.04 2.71 2.77 1lsjB1 ASP 231 HB3 0.03 0.08 -0.01 -0.04 2.70 2.76 1lsjB1 ILE 232 H 0.05 0.51 -0.24 -0.55 8.25 8.03 1lsjB1 ILE 232 HA 0.08 0.09 0.42 -0.75 4.18 4.02 1lsjB1 ILE 232 HB 0.24 0.02 0.12 -0.04 1.89 2.23 1lsjB1 ILE 232 HG12 0.11 -0.01 -0.08 -0.04 1.49 1.48 1lsjB1 ILE 232 HG13 0.10 0.16 -0.14 -0.04 1.21 1.29 1lsjB1 ILE 232 HG23 0.17 -0.01 -0.08 -0.04 0.93 0.98 1lsjB1 ILE 232 HD13 0.21 -0.01 -0.18 -0.04 0.88 0.86 1lsjB1 ASP 233 H 0.14 0.55 -0.13 -0.55 8.40 8.42 1lsjB1 ASP 233 HA 0.13 -0.05 0.55 -0.75 4.63 4.51 1lsjB1 ASP 233 HB2 0.13 0.20 0.20 -0.04 2.71 3.20 1lsjB1 ASP 233 HB3 0.11 -0.02 0.05 -0.04 2.70 2.81 1lsjB1 THR 234 H 0.06 0.52 -0.07 -0.55 8.28 8.23 1lsjB1 THR 234 HA 0.03 0.03 0.41 -0.75 4.39 4.11 1lsjB1 THR 234 HB 0.02 0.04 0.18 -0.04 4.32 4.52 1lsjB1 THR 234 HG23 0.01 0.00 -0.10 -0.04 1.22 1.09 1lsjB1 ALA 235 H 0.04 0.53 -0.32 -0.55 8.40 8.11 1lsjB1 ALA 235 HA 0.00 0.02 0.38 -0.75 4.34 3.99 1lsjB1 ALA 235 HB3 0.02 0.04 0.11 -0.04 1.41 1.54 1lsjB1 MET 236 H 0.03 0.49 -0.06 -0.55 8.47 8.38 1lsjB1 MET 236 HA -0.17 0.06 0.44 -0.75 4.52 4.09 1lsjB1 MET 236 HB2 0.11 -0.02 0.10 -0.04 2.15 2.30 1lsjB1 MET 236 HB3 -0.07 0.00 0.05 -0.04 2.03 1.97 1lsjB1 MET 236 HG2 0.09 0.31 0.17 -0.04 2.63 3.15 1lsjB1 MET 236 HG3 0.25 -0.07 0.05 -0.04 2.56 2.75 1lsjB1 MET 236 HE3 -0.03 0.01 -0.01 -0.04 2.10 2.03 1lsjB1 LYS 237 H 0.02 0.42 -0.29 -0.55 8.42 8.02 1lsjB1 LYS 237 HA 0.06 0.20 0.43 -0.75 4.32 4.26 1lsjB1 LYS 237 HB2 0.03 -0.02 0.13 -0.04 1.87 1.97 1lsjB1 LYS 237 HB3 0.03 0.03 -0.07 -0.04 1.79 1.73 1lsjB1 LYS 237 HG2 0.08 0.34 -0.44 -0.04 1.46 1.40 1lsjB1 LYS 237 HG3 0.08 -0.12 -0.23 -0.04 1.46 1.15 1lsjB1 LYS 237 HD2 0.03 0.11 -0.03 -0.04 1.69 1.76 1lsjB1 LYS 237 HD3 0.05 -0.18 0.00 -0.04 1.68 1.51 1lsjB1 LYS 237 HE2 0.05 -0.10 -0.23 -0.04 2.99 2.66 1lsjB1 LYS 237 HE3 0.02 0.05 -0.05 -0.04 2.99 2.98 1lsjB1 LEU 238 H -0.01 0.54 0.05 -0.55 8.37 8.41 1lsjB1 LEU 238 HA -0.01 0.11 0.51 -0.75 4.35 4.21 1lsjB1 LEU 238 HB2 -0.01 0.08 0.08 -0.04 1.64 1.75 1lsjB1 LEU 238 HB3 -0.01 -0.03 0.06 -0.04 1.64 1.63 1lsjB1 LEU 238 HG 0.00 0.01 0.10 -0.04 1.64 1.71 1lsjB1 LEU 238 HD13 0.00 -0.02 0.00 -0.04 0.93 0.87 1lsjB1 LEU 238 HD23 0.00 0.00 -0.03 -0.04 0.89 0.82 1lsjB1 GLY 239 H -0.06 0.45 -0.14 -0.55 8.43 8.14 1lsjB1 GLY 239 HA2 -0.05 0.11 0.71 -0.51 4.01 4.28 1lsjB1 GLY 239 HA3 -0.06 0.04 0.33 -0.51 4.01 3.81 1lsjB1 ALA 240 H -0.17 0.20 -0.22 -0.55 8.40 7.65 1lsjB1 ALA 240 HA -0.16 0.18 0.82 -0.75 4.34 4.43 1lsjB1 ALA 240 HB3 -0.73 0.03 0.10 -0.04 1.41 0.77 1lsjB1 GLY 241 H -0.06 0.10 -0.28 -0.55 8.43 7.65 1lsjB1 GLY 241 HA2 0.02 0.13 0.36 -0.51 4.01 4.01 1lsjB1 GLY 241 HA3 0.04 -0.05 0.29 -0.51 4.01 3.78 1lsjB1 TYR 242 H 0.03 0.22 -0.40 -0.55 8.29 7.60 1lsjB1 TYR 242 HA -0.02 0.08 0.41 -0.75 4.56 4.28 1lsjB1 TYR 242 HB2 0.02 -0.06 -0.31 -0.04 3.06 2.67 1lsjB1 TYR 242 HB3 0.02 -0.03 -0.09 -0.04 2.98 2.83 1lsjB1 TYR 242 HD2 0.01 0.02 -0.11 -0.04 7.15 7.04 1lsjB1 TYR 242 HE2 -0.36 -0.02 0.01 -0.04 6.85 6.44 1lsjB1 PRO 243 HA 0.02 0.11 0.43 -0.51 4.44 4.50 1lsjB1 PRO 243 HB2 -0.04 -0.07 0.06 -0.04 2.28 2.19 1lsjB1 PRO 243 HB3 -0.03 0.03 0.07 -0.04 2.02 2.05 1lsjB1 PRO 243 HG2 -0.05 0.01 0.08 -0.04 2.03 2.03 1lsjB1 PRO 243 HG3 -0.01 0.11 0.10 -0.04 2.03 2.19 1lsjB1 PRO 243 HD2 -0.05 0.01 0.19 -0.04 3.68 3.78 1lsjB1 PRO 243 HD3 -0.00 0.20 0.24 -0.04 3.65 4.04 1lsjB1 MET 244 H 0.04 0.18 -0.10 -0.55 8.47 8.04 1lsjB1 MET 244 HA 0.05 0.20 0.89 -0.75 4.52 4.90 1lsjB1 MET 244 HB2 0.02 -0.02 -0.07 -0.04 2.15 2.04 1lsjB1 MET 244 HB3 0.04 -0.12 -0.07 -0.04 2.03 1.85 1lsjB1 MET 244 HG2 -0.06 0.11 -0.23 -0.04 2.63 2.41 1lsjB1 MET 244 HG3 -0.09 -0.02 -0.25 -0.04 2.56 2.16 1lsjB1 MET 244 HE3 -0.05 -0.01 -0.12 -0.04 2.10 1.88 1lsjB1 GLY 245 H 0.09 0.10 0.08 -0.55 8.43 8.16 1lsjB1 GLY 245 HA2 0.15 0.24 0.45 -0.51 4.01 4.34 1lsjB1 GLY 245 HA3 0.13 -0.10 0.40 -0.51 4.01 3.93 1lsjB1 PRO 246 HA -0.08 0.12 0.38 -0.51 4.44 4.35 1lsjB1 PRO 246 HB2 -0.67 0.05 0.01 -0.04 2.28 1.63 1lsjB1 PRO 246 HB3 -0.50 0.12 0.08 -0.04 2.02 1.68 1lsjB1 PRO 246 HG2 -0.31 -0.09 0.01 -0.04 2.03 1.59 1lsjB1 PRO 246 HG3 -0.12 0.14 0.02 -0.04 2.03 2.03 1lsjB1 PRO 246 HD2 0.11 0.06 0.12 -0.04 3.68 3.93 1lsjB1 PRO 246 HD3 0.22 0.24 0.17 -0.04 3.65 4.24 1lsjB1 PHE 247 H -0.02 0.13 -0.23 -0.55 8.34 7.67 1lsjB1 PHE 247 HA -0.20 0.13 0.51 -0.75 4.62 4.30 1lsjB1 PHE 247 HB2 0.01 0.01 0.02 -0.04 3.15 3.14 1lsjB1 PHE 247 HB3 -0.30 0.01 -0.05 -0.04 3.06 2.68 1lsjB1 PHE 247 HD2 -0.91 0.01 0.02 -0.04 7.28 6.36 1lsjB1 PHE 247 HE2 -0.48 0.04 -0.04 -0.04 7.38 6.87 1lsjB1 PHE 247 HZ -0.16 0.18 -0.11 -0.04 7.32 7.19 1lsjB1 GLU 248 H 0.27 0.10 -0.22 -0.55 8.60 8.20 1lsjB1 GLU 248 HA 0.41 0.04 0.33 -0.75 4.29 4.31 1lsjB1 GLU 248 HB2 0.13 0.07 0.05 -0.04 2.09 2.30 1lsjB1 GLU 248 HB3 0.15 0.07 -0.01 -0.04 1.99 2.16 1lsjB1 GLU 248 HG2 0.04 0.05 -0.00 -0.04 2.34 2.39 1lsjB1 GLU 248 HG3 0.22 -0.12 0.03 -0.04 2.34 2.43 1lsjB1 LEU 249 H 0.11 0.62 -0.31 -0.55 8.37 8.24 1lsjB1 LEU 249 HA 0.14 0.05 0.31 -0.75 4.35 4.09 1lsjB1 LEU 249 HB2 0.07 0.08 -0.09 -0.04 1.64 1.66 1lsjB1 LEU 249 HB3 0.05 0.08 0.00 -0.04 1.64 1.73 1lsjB1 LEU 249 HG 0.11 -0.06 -0.21 -0.04 1.64 1.44 1lsjB1 LEU 249 HD13 0.10 -0.01 -0.02 -0.04 0.93 0.97 1lsjB1 LEU 249 HD23 0.08 0.01 -0.07 -0.04 0.89 0.87 1lsjB1 LEU 250 H 0.06 0.56 -0.20 -0.55 8.37 8.23 1lsjB1 LEU 250 HA 0.09 0.03 0.37 -0.75 4.35 4.09 1lsjB1 LEU 250 HB2 0.07 0.08 0.21 -0.04 1.64 1.96 1lsjB1 LEU 250 HB3 0.27 -0.08 -0.04 -0.04 1.64 1.75 1lsjB1 LEU 250 HG -0.15 0.13 0.06 -0.04 1.64 1.64 1lsjB1 LEU 250 HD13 -0.31 -0.01 -0.08 -0.04 0.93 0.49 1lsjB1 LEU 250 HD23 0.03 -0.02 -0.04 -0.04 0.89 0.83 1lsjB1 ASP 251 H 0.27 0.53 -0.26 -0.55 8.40 8.39 1lsjB1 ASP 251 HA 0.18 0.02 0.51 -0.75 4.63 4.59 1lsjB1 ASP 251 HB2 0.40 0.24 0.11 -0.04 2.71 3.42 1lsjB1 ASP 251 HB3 0.12 -0.10 0.01 -0.04 2.70 2.68 1lsjB1 TYR 252 H 0.25 0.31 -0.44 -0.55 8.29 7.86 1lsjB1 TYR 252 HA -0.03 -0.01 0.57 -0.75 4.56 4.34 1lsjB1 TYR 252 HB2 0.05 0.01 0.05 -0.04 3.06 3.12 1lsjB1 TYR 252 HB3 0.05 0.12 0.18 -0.04 2.98 3.29 1lsjB1 TYR 252 HD2 0.02 -0.01 -0.08 -0.04 7.15 7.04 1lsjB1 TYR 252 HE2 0.03 0.03 -0.05 -0.04 6.85 6.82 1lsjB1 VAL 253 H 0.16 0.55 0.02 -0.55 8.24 8.41 1lsjB1 VAL 253 HA -0.09 0.13 0.68 -0.75 4.13 4.09 1lsjB1 VAL 253 HB 0.06 -0.07 0.10 -0.04 2.12 2.17 1lsjB1 VAL 253 HG13 0.21 0.02 -0.01 -0.04 0.97 1.15 1lsjB1 VAL 253 HG23 0.08 0.06 -0.06 -0.04 0.95 0.99 1lsjB1 GLY 254 H 0.04 0.24 -0.34 -0.55 8.43 7.82 1lsjB1 GLY 254 HA2 0.02 0.21 0.46 -0.51 4.01 4.20 1lsjB1 GLY 254 HA3 -0.03 0.06 0.82 -0.51 4.01 4.35 1lsjB1 LEU 255 H 0.07 0.74 0.32 -0.55 8.37 8.96 1lsjB1 LEU 255 HA 0.06 0.07 0.43 -0.75 4.35 4.16 1lsjB1 LEU 255 HB2 0.10 0.02 0.12 -0.04 1.64 1.83 1lsjB1 LEU 255 HB3 0.03 0.02 0.04 -0.04 1.64 1.69 1lsjB1 LEU 255 HG 0.12 0.12 -0.14 -0.04 1.64 1.69 1lsjB1 LEU 255 HD13 -0.17 0.06 -0.03 -0.04 0.93 0.76 1lsjB1 LEU 255 HD23 0.29 -0.00 -0.20 -0.04 0.89 0.93 1lsjB1 ASP 256 H -0.24 0.13 -0.07 -0.55 8.40 7.67 1lsjB1 ASP 256 HA -0.25 0.12 0.47 -0.75 4.63 4.20 1lsjB1 ASP 256 HB2 -0.67 0.04 0.03 -0.04 2.71 2.06 1lsjB1 ASP 256 HB3 -1.66 0.06 0.07 -0.04 2.70 1.13 1lsjB1 THR 257 H -0.15 0.07 -0.24 -0.55 8.28 7.41 1lsjB1 THR 257 HA -0.09 -0.00 0.40 -0.75 4.39 3.94 1lsjB1 THR 257 HB -0.04 0.24 0.16 -0.04 4.32 4.64 1lsjB1 THR 257 HG23 -0.02 -0.02 0.00 -0.04 1.22 1.14 1lsjB1 THR 258 H -0.04 0.77 -0.11 -0.55 8.28 8.35 1lsjB1 THR 258 HA -0.07 -0.02 0.31 -0.75 4.39 3.86 1lsjB1 THR 258 HB 0.00 0.08 0.15 -0.04 4.32 4.52 1lsjB1 THR 258 HG23 -0.01 -0.02 -0.12 -0.04 1.22 1.02 1lsjB1 LYS 259 H -0.05 0.68 -0.14 -0.55 8.42 8.36 1lsjB1 LYS 259 HA -0.06 -0.02 0.36 -0.75 4.32 3.85 1lsjB1 LYS 259 HB2 -0.03 0.12 0.13 -0.04 1.87 2.05 1lsjB1 LYS 259 HB3 -0.06 0.03 0.17 -0.04 1.79 1.90 1lsjB1 LYS 259 HG2 -0.02 -0.03 -0.20 -0.04 1.46 1.17 1lsjB1 LYS 259 HG3 -0.02 -0.06 -0.03 -0.04 1.46 1.31 1lsjB1 LYS 259 HD2 -0.01 0.05 -0.08 -0.04 1.69 1.61 1lsjB1 LYS 259 HD3 -0.03 -0.00 -0.03 -0.04 1.68 1.58 1lsjB1 LYS 259 HE2 0.01 -0.06 -0.05 -0.04 2.99 2.85 1lsjB1 LYS 259 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 1lsjB1 PHE 260 H 0.04 0.66 -0.11 -0.55 8.34 8.38 1lsjB1 PHE 260 HA -0.13 -0.03 0.37 -0.75 4.62 4.08 1lsjB1 PHE 260 HB2 -0.14 0.03 0.16 -0.04 3.15 3.15 1lsjB1 PHE 260 HB3 -0.16 0.15 0.18 -0.04 3.06 3.19 1lsjB1 PHE 260 HD2 -0.11 0.01 0.00 -0.04 7.28 7.14 1lsjB1 PHE 260 HE2 -0.07 -0.05 0.05 -0.04 7.38 7.27 1lsjB1 PHE 260 HZ -0.05 0.10 0.11 -0.04 7.32 7.44 1lsjB1 ILE 261 H -0.17 0.48 -0.22 -0.55 8.25 7.79 1lsjB1 ILE 261 HA -0.67 -0.03 0.44 -0.75 4.18 3.16 1lsjB1 ILE 261 HB -0.51 0.17 0.16 -0.04 1.89 1.66 1lsjB1 ILE 261 HG12 -0.25 -0.09 -0.07 -0.04 1.49 1.04 1lsjB1 ILE 261 HG13 -0.11 0.10 0.05 -0.04 1.21 1.20 1lsjB1 ILE 261 HG23 -1.53 -0.01 -0.15 -0.04 0.93 -0.80 1lsjB1 ILE 261 HD13 -0.11 -0.02 -0.04 -0.04 0.88 0.67 1lsjB1 VAL 262 H -0.41 0.52 0.01 -0.55 8.24 7.81 1lsjB1 VAL 262 HA -0.41 0.00 0.33 -0.75 4.13 3.30 1lsjB1 VAL 262 HB -0.11 0.04 0.10 -0.04 2.12 2.11 1lsjB1 VAL 262 HG13 0.08 0.02 -0.15 -0.04 0.97 0.88 1lsjB1 VAL 262 HG23 -0.10 0.05 -0.01 -0.04 0.95 0.85 1lsjB1 ASP 263 H -0.20 0.68 -0.10 -0.55 8.40 8.22 1lsjB1 ASP 263 HA 0.01 0.05 0.38 -0.75 4.63 4.31 1lsjB1 ASP 263 HB2 -0.21 0.08 0.13 -0.04 2.71 2.67 1lsjB1 ASP 263 HB3 -0.05 -0.05 0.01 -0.04 2.70 2.57 1lsjB1 GLY 264 H -0.44 0.54 -0.09 -0.55 8.43 7.90 1lsjB1 GLY 264 HA2 -0.19 -0.05 0.40 -0.51 4.01 3.66 1lsjB1 GLY 264 HA3 -0.36 0.06 0.36 -0.51 4.01 3.56 1lsjB1 TRP 265 H -0.26 0.52 -0.21 -0.55 7.97 7.48 1lsjB1 TRP 265 HA -0.18 -0.05 0.40 -0.75 4.62 4.04 1lsjB1 TRP 265 HB2 -0.54 0.18 0.11 -0.04 3.23 2.94 1lsjB1 TRP 265 HB3 -0.99 -0.05 -0.04 -0.04 3.23 2.12 1lsjB1 TRP 265 HD1 -0.19 -0.06 -0.12 -0.04 7.22 6.81 1lsjB1 TRP 265 HE1 -0.19 -0.14 -0.08 -0.04 10.20 9.74 1lsjB1 TRP 265 HE3 -0.39 0.06 -0.11 -0.04 7.59 7.11 1lsjB1 TRP 265 HZ2 -0.12 -0.12 -0.17 -0.04 7.44 6.98 1lsjB1 TRP 265 HZ3 0.01 -0.03 -0.11 -0.04 7.13 6.96 1lsjB1 TRP 265 HH2 -0.01 0.12 -0.18 -0.04 7.19 7.08 1lsjB1 HIS 266 H 0.16 0.61 -0.08 -0.55 8.41 8.56 1lsjB1 HIS 266 HA 0.18 0.11 0.29 -0.75 4.63 4.47 1lsjB1 HIS 266 HB2 0.10 0.19 0.11 -0.04 3.26 3.63 1lsjB1 HIS 266 HB3 0.02 -0.01 0.19 -0.04 3.20 3.35 1lsjB1 HIS 266 HD2 0.02 -0.09 -0.05 -0.04 6.97 6.82 1lsjB1 HIS 266 HE1 0.04 0.14 0.02 -0.04 7.75 7.91 1lsjB1 GLU 267 H 0.04 0.78 -0.03 -0.55 8.60 8.85 1lsjB1 GLU 267 HA -0.12 -0.01 0.36 -0.75 4.29 3.78 1lsjB1 GLU 267 HB2 -0.03 -0.04 0.07 -0.04 2.09 2.05 1lsjB1 GLU 267 HB3 -0.04 0.10 0.15 -0.04 1.99 2.16 1lsjB1 GLU 267 HG2 -0.03 0.00 -0.20 -0.04 2.34 2.08 1lsjB1 GLU 267 HG3 -0.04 -0.02 0.03 -0.04 2.34 2.27 1lsjB1 MET 268 H 0.02 0.52 -0.21 -0.55 8.47 8.25 1lsjB1 MET 268 HA -0.01 -0.01 0.46 -0.75 4.52 4.21 1lsjB1 MET 268 HB2 0.02 -0.09 0.10 -0.04 2.15 2.15 1lsjB1 MET 268 HB3 0.07 0.13 0.15 -0.04 2.03 2.34 1lsjB1 MET 268 HG2 0.01 0.03 -0.13 -0.04 2.63 2.50 1lsjB1 MET 268 HG3 0.00 -0.08 0.07 -0.04 2.56 2.51 1lsjB1 MET 268 HE3 -0.04 0.04 -0.03 -0.04 2.10 2.02 1lsjB1 ASP 269 H 0.04 0.44 -0.56 -0.55 8.40 7.78 1lsjB1 ASP 269 HA 0.01 0.04 0.72 -0.75 4.63 4.65 1lsjB1 ASP 269 HB2 0.07 -0.00 -0.12 -0.04 2.71 2.61 1lsjB1 ASP 269 HB3 0.23 0.06 0.20 -0.04 2.70 3.15 1lsjB1 ALA 270 H -0.07 0.16 -0.01 -0.55 8.40 7.93 1lsjB1 ALA 270 HA -0.51 0.19 0.43 -0.75 4.34 3.69 1lsjB1 ALA 270 HB3 -0.16 -0.01 0.10 -0.04 1.41 1.29 1lsjB1 GLU 271 H 0.00 -0.02 -0.49 -0.55 8.60 7.55 1lsjB1 GLU 271 HA 0.05 0.26 0.90 -0.75 4.29 4.74 1lsjB1 GLU 271 HB2 0.00 -0.03 -0.00 -0.04 2.09 2.02 1lsjB1 GLU 271 HB3 0.01 -0.01 0.05 -0.04 1.99 2.00 1lsjB1 GLU 271 HG2 -0.00 -0.05 -0.13 -0.04 2.34 2.12 1lsjB1 GLU 271 HG3 0.00 -0.01 -0.03 -0.04 2.34 2.26 1lsjB1 ASN 272 H 0.06 0.35 -0.10 -0.55 8.53 8.29 1lsjB1 ASN 272 HA -0.05 0.10 0.53 -0.75 4.76 4.59 1lsjB1 ASN 272 HB2 -0.04 0.00 0.11 -0.04 2.88 2.91 1lsjB1 ASN 272 HB3 -0.09 0.10 0.12 -0.04 2.79 2.87 1lsjB1 ASN 272 HD21 -0.22 0.01 -0.01 -0.04 7.03 6.77 1lsjB1 ASN 272 HD22 -0.12 0.04 0.01 -0.04 7.74 7.62 1lsjB1 PRO 273 HA 0.01 0.13 0.44 -0.51 4.44 4.51 1lsjB1 PRO 273 HB2 -0.01 0.02 0.04 -0.04 2.28 2.29 1lsjB1 PRO 273 HB3 -0.00 0.07 0.12 -0.04 2.02 2.16 1lsjB1 PRO 273 HG2 -0.05 -0.01 0.03 -0.04 2.03 1.96 1lsjB1 PRO 273 HG3 -0.02 0.05 0.08 -0.04 2.03 2.09 1lsjB1 PRO 273 HD2 -0.07 0.02 0.26 -0.04 3.68 3.85 1lsjB1 PRO 273 HD3 -0.02 0.29 0.29 -0.04 3.65 4.17 1lsjB1 LEU 274 H -0.20 0.09 -0.32 -0.55 8.37 7.40 1lsjB1 LEU 274 HA -0.02 0.13 0.46 -0.75 4.35 4.16 1lsjB1 LEU 274 HB2 -0.49 -0.00 -0.02 -0.04 1.64 1.08 1lsjB1 LEU 274 HB3 -0.05 -0.00 0.04 -0.04 1.64 1.59 1lsjB1 LEU 274 HG -0.10 -0.04 -0.00 -0.04 1.64 1.46 1lsjB1 LEU 274 HD13 -0.07 0.01 -0.01 -0.04 0.93 0.81 1lsjB1 LEU 274 HD23 0.00 0.01 -0.03 -0.04 0.89 0.84 1lsjB1 HIS 275 H -0.06 0.32 -0.53 -0.55 8.41 7.59 1lsjB1 HIS 275 HA 0.13 0.14 0.73 -0.75 4.63 4.88 1lsjB1 HIS 275 HB2 0.23 0.18 -0.08 -0.04 3.26 3.56 1lsjB1 HIS 275 HB3 0.25 0.01 0.01 -0.04 3.20 3.43 1lsjB1 HIS 275 HD2 0.30 0.19 -0.46 -0.04 6.97 6.95 1lsjB1 HIS 275 HE1 -0.19 -0.00 -0.07 -0.04 7.75 7.45 1lsjB1 GLN 276 H 0.03 0.23 -0.36 -0.55 8.47 7.83 1lsjB1 GLN 276 HA -0.24 0.09 0.42 -0.75 4.36 3.87 1lsjB1 GLN 276 HB2 -0.00 0.02 0.08 -0.04 2.15 2.21 1lsjB1 GLN 276 HB3 -0.03 0.02 0.00 -0.04 2.02 1.97 1lsjB1 GLN 276 HG2 0.02 -0.06 0.11 -0.04 2.40 2.42 1lsjB1 GLN 276 HG3 0.01 -0.05 0.05 -0.04 2.39 2.36 1lsjB1 GLN 276 HE21 0.22 0.15 -0.10 -0.04 6.97 7.19 1lsjB1 GLN 276 HE22 0.10 0.04 -0.41 -0.04 7.69 7.38 1lsjB1 PRO 277 HA -0.05 -0.01 0.33 -0.51 4.44 4.19 1lsjB1 PRO 277 HB2 -0.03 -0.05 -0.10 -0.04 2.28 2.06 1lsjB1 PRO 277 HB3 -0.09 0.03 0.07 -0.04 2.02 1.98 1lsjB1 PRO 277 HG2 -0.06 0.00 0.01 -0.04 2.03 1.94 1lsjB1 PRO 277 HG3 -0.08 0.03 0.04 -0.04 2.03 1.98 1lsjB1 PRO 277 HD2 -0.24 0.08 0.20 -0.04 3.68 3.68 1lsjB1 PRO 277 HD3 -0.66 0.19 0.20 -0.04 3.65 3.33 1lsjB1 SER 278 H 0.01 0.09 0.09 -0.55 8.46 8.11 1lsjB1 SER 278 HA 0.04 0.35 0.91 -0.75 4.49 5.03 1lsjB1 SER 278 HB2 0.07 0.19 0.02 -0.04 3.95 4.19 1lsjB1 SER 278 HB3 0.08 -0.08 0.18 -0.04 3.93 4.07 1lsjB1 PRO 279 HA 0.02 0.07 0.34 -0.51 4.44 4.36 1lsjB1 PRO 279 HB2 0.02 -0.02 0.10 -0.04 2.28 2.35 1lsjB1 PRO 279 HB3 0.01 0.07 0.07 -0.04 2.02 2.13 1lsjB1 PRO 279 HG2 0.01 0.10 0.07 -0.04 2.03 2.17 1lsjB1 PRO 279 HG3 0.01 0.07 0.05 -0.04 2.03 2.12 1lsjB1 PRO 279 HD2 0.03 0.08 0.19 -0.04 3.68 3.94 1lsjB1 PRO 279 HD3 0.02 0.45 0.18 -0.04 3.65 4.26 1lsjB1 SER 280 H 0.08 0.17 -0.20 -0.55 8.46 7.96 1lsjB1 SER 280 HA 0.05 0.09 0.39 -0.75 4.49 4.26 1lsjB1 SER 280 HB2 0.28 -0.02 0.02 -0.04 3.95 4.18 1lsjB1 SER 280 HB3 0.25 0.02 -0.00 -0.04 3.93 4.16 1lsjB1 LEU 281 H 0.12 0.18 -0.20 -0.55 8.37 7.92 1lsjB1 LEU 281 HA 0.02 0.04 0.41 -0.75 4.35 4.07 1lsjB1 LEU 281 HB2 0.18 -0.02 0.10 -0.04 1.64 1.85 1lsjB1 LEU 281 HB3 0.07 0.06 0.13 -0.04 1.64 1.86 1lsjB1 LEU 281 HG 0.03 -0.01 -0.13 -0.04 1.64 1.50 1lsjB1 LEU 281 HD13 0.13 0.00 0.05 -0.04 0.93 1.07 1lsjB1 LEU 281 HD23 0.04 0.00 -0.03 -0.04 0.89 0.86 1lsjB1 ASN 282 H 0.03 0.56 -0.15 -0.55 8.53 8.42 1lsjB1 ASN 282 HA 0.02 0.02 0.45 -0.75 4.76 4.49 1lsjB1 ASN 282 HB2 0.02 0.14 0.07 -0.04 2.88 3.06 1lsjB1 ASN 282 HB3 0.02 -0.00 -0.03 -0.04 2.79 2.73 1lsjB1 ASN 282 HD21 -0.00 0.00 -0.06 -0.04 7.03 6.93 1lsjB1 ASN 282 HD22 0.01 0.04 -0.08 -0.04 7.74 7.67 1lsjB1 LYS 283 H 0.01 0.52 -0.10 -0.55 8.42 8.31 1lsjB1 LYS 283 HA 0.01 0.04 0.40 -0.75 4.32 4.01 1lsjB1 LYS 283 HB2 0.01 0.02 0.08 -0.04 1.87 1.93 1lsjB1 LYS 283 HB3 -0.00 0.06 0.17 -0.04 1.79 1.98 1lsjB1 LYS 283 HG2 -0.01 -0.03 -0.07 -0.04 1.46 1.32 1lsjB1 LYS 283 HG3 -0.00 -0.01 -0.03 -0.04 1.46 1.38 1lsjB1 LYS 283 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.58 1lsjB1 LYS 283 HD3 -0.03 0.02 -0.44 -0.04 1.68 1.19 1lsjB1 LYS 283 HE2 -0.01 0.00 -0.09 -0.04 2.99 2.85 1lsjB1 LYS 283 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.88 1lsjB1 LEU 284 H -0.05 0.54 -0.13 -0.55 8.37 8.18 1lsjB1 LEU 284 HA -0.05 0.07 0.34 -0.75 4.35 3.95 1lsjB1 LEU 284 HB2 -0.18 0.06 0.11 -0.04 1.64 1.59 1lsjB1 LEU 284 HB3 -0.13 0.11 -0.02 -0.04 1.64 1.56 1lsjB1 LEU 284 HG -0.20 0.01 0.02 -0.04 1.64 1.42 1lsjB1 LEU 284 HD13 -0.95 -0.06 -0.19 -0.04 0.93 -0.31 1lsjB1 LEU 284 HD23 -0.13 0.00 -0.02 -0.04 0.89 0.70 1lsjB1 VAL 285 H 0.03 0.38 -0.37 -0.55 8.24 7.73 1lsjB1 VAL 285 HA 0.41 -0.03 0.34 -0.75 4.13 4.09 1lsjB1 VAL 285 HB 0.05 0.13 0.11 -0.04 2.12 2.37 1lsjB1 VAL 285 HG13 0.03 -0.03 -0.09 -0.04 0.97 0.83 1lsjB1 VAL 285 HG23 0.00 0.07 -0.08 -0.04 0.95 0.90 1lsjB1 ALA 286 H 0.05 0.63 -0.09 -0.55 8.40 8.44 1lsjB1 ALA 286 HA 0.06 -0.02 0.41 -0.75 4.34 4.03 1lsjB1 ALA 286 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 1lsjB1 GLU 287 H 0.01 0.33 -0.54 -0.55 8.60 7.86 1lsjB1 GLU 287 HA -0.03 0.11 0.65 -0.75 4.29 4.27 1lsjB1 GLU 287 HB2 -0.03 0.04 0.07 -0.04 2.09 2.12 1lsjB1 GLU 287 HB3 -0.04 -0.04 0.13 -0.04 1.99 2.00 1lsjB1 GLU 287 HG2 -0.02 -0.03 -0.03 -0.04 2.34 2.23 1lsjB1 GLU 287 HG3 -0.01 0.01 -0.11 -0.04 2.34 2.19 1lsjB1 ASN 288 H -0.01 0.48 -0.65 -0.55 8.53 7.80 1lsjB1 ASN 288 HA -0.63 -0.01 0.32 -0.75 4.76 3.68 1lsjB1 ASN 288 HB2 -0.17 0.07 -0.32 -0.04 2.88 2.41 1lsjB1 ASN 288 HB3 -0.37 -0.05 0.27 -0.04 2.79 2.60 1lsjB1 ASN 288 HD21 -0.01 -0.07 0.01 -0.04 7.03 6.93 1lsjB1 ASN 288 HD22 -0.05 0.06 -0.08 -0.04 7.74 7.62 1lsjB1 LYS 289 H -0.09 0.71 -0.20 -0.55 8.42 8.29 1lsjB1 LYS 289 HA -0.14 0.17 0.84 -0.75 4.32 4.43 1lsjB1 LYS 289 HB2 -0.05 -0.08 0.15 -0.04 1.87 1.85 1lsjB1 LYS 289 HB3 -0.03 -0.05 -0.22 -0.04 1.79 1.45 1lsjB1 LYS 289 HG2 -0.07 0.03 -0.14 -0.04 1.46 1.25 1lsjB1 LYS 289 HG3 -0.08 0.18 -0.25 -0.04 1.46 1.27 1lsjB1 LYS 289 HD2 -0.05 -0.07 -0.04 -0.04 1.69 1.49 1lsjB1 LYS 289 HD3 -0.03 -0.03 -0.09 -0.04 1.68 1.49 1lsjB1 LYS 289 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.89 1lsjB1 LYS 289 HE3 -0.04 0.03 -0.02 -0.04 2.99 2.93 1lsjB1 PHE 290 H -0.22 0.30 -0.10 -0.55 8.34 7.77 1lsjB1 PHE 290 HA -0.03 0.05 0.59 -0.75 4.62 4.48 1lsjB1 PHE 290 HB2 -0.03 0.16 -0.05 -0.04 3.15 3.19 1lsjB1 PHE 290 HB3 -0.03 -0.26 0.15 -0.04 3.06 2.88 1lsjB1 PHE 290 HD2 -0.03 0.04 -0.21 -0.04 7.28 7.03 1lsjB1 PHE 290 HE2 -0.03 0.10 0.07 -0.04 7.38 7.48 1lsjB1 PHE 290 HZ -0.02 0.06 0.03 -0.04 7.32 7.35 1lsjB1 GLY 291 H 0.08 0.67 -0.23 -0.55 8.43 8.41 1lsjB1 GLY 291 HA2 0.12 -0.09 0.06 -0.51 4.01 3.59 1lsjB1 GLY 291 HA3 0.06 0.29 1.09 -0.51 4.01 4.94 1lsjB1 LYS 292 H -0.16 0.75 0.21 -0.55 8.42 8.67 1lsjB1 LYS 292 HA -0.42 0.03 0.38 -0.75 4.32 3.56 1lsjB1 LYS 292 HB2 -0.15 0.06 0.14 -0.04 1.87 1.87 1lsjB1 LYS 292 HB3 -0.17 0.02 0.01 -0.04 1.79 1.61 1lsjB1 LYS 292 HG2 -0.98 -0.06 -0.07 -0.04 1.46 0.32 1lsjB1 LYS 292 HG3 -0.27 0.11 -0.18 -0.04 1.46 1.09 1lsjB1 LYS 292 HD2 0.09 -0.00 -0.07 -0.04 1.69 1.67 1lsjB1 LYS 292 HD3 0.06 0.06 0.01 -0.04 1.68 1.77 1lsjB1 LYS 292 HE2 -0.04 -0.00 -0.03 -0.04 2.99 2.88 1lsjB1 LYS 292 HE3 -0.05 -0.04 -0.04 -0.04 2.99 2.82 1lsjB1 LYS 293 H -0.05 0.16 -0.21 -0.55 8.42 7.76 1lsjB1 LYS 293 HA -0.03 0.13 0.37 -0.75 4.32 4.04 1lsjB1 LYS 293 HB2 0.00 0.02 0.15 -0.04 1.87 2.01 1lsjB1 LYS 293 HB3 -0.03 0.02 0.07 -0.04 1.79 1.81 1lsjB1 LYS 293 HG2 0.03 -0.02 -0.16 -0.04 1.46 1.27 1lsjB1 LYS 293 HG3 0.11 0.02 -0.12 -0.04 1.46 1.43 1lsjB1 LYS 293 HD2 0.03 0.01 0.03 -0.04 1.69 1.72 1lsjB1 LYS 293 HD3 -0.02 0.05 -0.01 -0.04 1.68 1.66 1lsjB1 LYS 293 HE2 0.04 -0.04 0.01 -0.04 2.99 2.96 1lsjB1 LYS 293 HE3 0.21 0.01 -0.00 -0.04 2.99 3.16 1lsjB1 THR 294 H -0.02 0.32 -0.55 -0.55 8.28 7.49 1lsjB1 THR 294 HA -0.04 0.09 0.56 -0.75 4.39 4.25 1lsjB1 THR 294 HB -0.02 -0.00 0.01 -0.04 4.32 4.27 1lsjB1 THR 294 HG23 -0.12 0.04 0.17 -0.04 1.22 1.27 1lsjB1 GLY 295 H 0.01 0.15 0.26 -0.55 8.43 8.31 1lsjB1 GLY 295 HA2 0.13 -0.01 0.46 -0.51 4.01 4.07 1lsjB1 GLY 295 HA3 0.07 0.21 0.85 -0.51 4.01 4.63 1lsjB1 GLU 296 H 0.08 0.22 -0.04 -0.55 8.60 8.32 1lsjB1 GLU 296 HA 0.31 0.23 0.62 -0.75 4.29 4.69 1lsjB1 GLU 296 HB2 0.08 0.15 -0.01 -0.04 2.09 2.27 1lsjB1 GLU 296 HB3 0.03 0.02 -0.15 -0.04 1.99 1.85 1lsjB1 GLU 296 HG2 0.02 0.02 -0.31 -0.04 2.34 2.03 1lsjB1 GLU 296 HG3 0.07 -0.03 -0.18 -0.04 2.34 2.16 1lsjB1 GLY 297 H 0.22 0.58 0.00 -0.55 8.43 8.69 1lsjB1 GLY 297 HA2 -0.00 0.37 0.46 -0.51 4.01 4.33 1lsjB1 GLY 297 HA3 0.12 -0.14 0.27 -0.51 4.01 3.75 1lsjB1 PHE 298 H 0.26 0.10 0.11 -0.55 8.34 8.26 1lsjB1 PHE 298 HA -0.08 0.17 0.55 -0.75 4.62 4.51 1lsjB1 PHE 298 HB2 -0.06 -0.01 0.07 -0.04 3.15 3.11 1lsjB1 PHE 298 HB3 -0.49 -0.03 0.02 -0.04 3.06 2.53 1lsjB1 PHE 298 HD2 0.00 0.00 0.01 -0.04 7.28 7.25 1lsjB1 PHE 298 HE2 0.15 0.01 -0.05 -0.04 7.38 7.44 1lsjB1 PHE 298 HZ 0.16 -0.04 -0.09 -0.04 7.32 7.31 1lsjB1 TYR 299 H 0.31 -0.03 -0.13 -0.55 8.29 7.89 1lsjB1 TYR 299 HA -0.01 0.24 0.76 -0.75 4.56 4.80 1lsjB1 TYR 299 HB2 -0.08 -0.06 -0.13 -0.04 3.06 2.74 1lsjB1 TYR 299 HB3 -0.34 0.11 -0.00 -0.04 2.98 2.71 1lsjB1 TYR 299 HD2 0.09 0.04 -0.09 -0.04 7.15 7.14 1lsjB1 TYR 299 HE2 0.03 -0.09 -0.15 -0.04 6.85 6.60 1lsjB1 LYS 300 H -0.03 0.17 0.12 -0.55 8.42 8.12 1lsjB1 LYS 300 HA 0.10 0.24 0.98 -0.75 4.32 4.89 1lsjB1 LYS 300 HB2 -0.02 -0.07 0.11 -0.04 1.87 1.84 1lsjB1 LYS 300 HB3 0.01 0.16 0.02 -0.04 1.79 1.95 1lsjB1 LYS 300 HG2 0.04 0.09 -0.03 -0.04 1.46 1.51 1lsjB1 LYS 300 HG3 0.04 -0.12 -0.17 -0.04 1.46 1.16 1lsjB1 LYS 300 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.61 1lsjB1 LYS 300 HD3 0.01 0.05 -0.02 -0.04 1.68 1.68 1lsjB1 LYS 300 HE2 0.01 0.04 -0.04 -0.04 2.99 2.96 1lsjB1 LYS 300 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.89 1lsjB1 TYR 301 H 0.27 0.98 0.25 -0.55 8.29 9.24 1lsjB1 TYR 301 HA 0.04 0.13 1.05 -0.75 4.56 5.03 1lsjB1 TYR 301 HB2 0.05 -0.03 0.02 -0.04 3.06 3.07 1lsjB1 TYR 301 HB3 0.05 -0.02 -0.00 -0.04 2.98 2.97 1lsjB1 TYR 301 HD2 0.08 0.08 -0.32 -0.04 7.15 6.95 1lsjB1 TYR 301 HE2 0.15 -0.04 -0.19 -0.04 6.85 6.72 1lsjB1 LYS 302 H 0.10 0.06 0.07 -0.55 8.42 8.09 1lsjB1 LYS 302 HA 0.05 0.05 0.20 -0.75 4.32 3.87 1lsjB1 LYS 302 HB2 0.05 0.03 0.07 -0.04 1.87 1.98 1lsjB1 LYS 302 HB3 0.08 -0.01 -0.00 -0.04 1.79 1.81 1lsjB1 LYS 302 HG2 0.13 -0.18 -0.63 -0.04 1.46 0.74 1lsjB1 LYS 302 HG3 0.08 0.25 0.05 -0.04 1.46 1.80 1lsjB1 LYS 302 HD2 0.04 0.01 -0.00 -0.04 1.69 1.69 1lsjB1 LYS 302 HD3 0.05 -0.03 -0.05 -0.04 1.68 1.61 1lsjB1 LYS 302 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 1lsjB1 LYS 302 HE3 0.04 0.06 -0.01 -0.04 2.99 3.04