============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. PHE 27 1.000 35.088 146.869 31.214 -99.200 -91.000 PHE 53 1.000 37.402 152.881 22.146 -99.200 -91.000 TYR 84 0.840 30.294 145.347 33.416 -99.200 -91.000 HIS 93 0.900 27.178 134.620 22.759 -99.200 -91.000 HIS 105 0.900 31.114 137.366 26.540 -99.200 -91.000 HIS 112 0.900 30.521 132.435 25.946 -99.200 -91.000 TYR 123 0.840 25.371 130.826 18.584 -99.200 -91.000 TRP 124 1.040 32.177 130.283 13.239 -99.200 -91.000 TRP6 124 1.020 33.550 132.165 12.818 -99.200 -91.000 PHE 127 1.000 36.856 132.035 20.829 -99.200 -91.000 TYR 129 0.840 37.975 139.125 27.950 -99.200 -91.000 TYR 136 0.840 33.278 135.654 40.858 -99.200 -91.000 PHE 140 1.000 33.573 130.450 49.987 -99.200 -91.000 PHE 143 1.000 39.529 131.222 50.231 -99.200 -91.000 PHE 153 1.000 37.777 128.261 58.210 -99.200 -91.000 TYR 169 0.840 27.471 138.447 40.300 -99.200 -91.000 TYR 184 0.840 34.924 121.118 47.758 -99.200 -91.000 TYR 186 0.840 32.608 123.506 54.814 -99.200 -91.000 PHE 191 1.000 20.201 129.351 48.628 -99.200 -91.000 TRP 201 1.040 22.494 143.211 55.817 -99.200 -91.000 TRP6 201 1.020 22.369 141.649 54.057 -99.200 -91.000 HIS 220 0.900 22.545 142.613 47.713 -99.200 -91.000 PHE 221 1.000 25.409 142.655 42.622 -99.200 -91.000 TYR 222 0.840 22.584 146.268 45.010 -99.200 -91.000 PHE 229 1.000 26.383 139.982 57.068 -99.200 -91.000 PHE 233 1.000 29.483 138.565 61.622 -99.200 -91.000 TYR 243 0.840 33.406 135.081 48.542 -99.200 -91.000 TYR 246 0.840 31.738 144.266 42.240 -99.200 -91.000 PHE 253 1.000 32.970 145.742 52.890 -99.200 -91.000 TYR 266 0.840 38.406 141.814 48.232 -99.200 -91.000 PHE 281 1.000 47.462 145.913 33.231 -99.200 -91.000 TYR 285 0.840 44.650 150.697 33.638 -99.200 -91.000 TYR 289 0.840 44.936 154.554 30.892 -99.200 -91.000 TYR 302 0.840 47.675 144.875 28.654 -99.200 -91.000 TYR 306 0.840 49.663 142.464 24.674 -99.200 -91.000 TYR 308 0.840 41.516 139.738 16.961 -99.200 -91.000 TYR 322 0.840 28.954 141.005 6.663 -99.200 -91.000 PHE 339 1.000 48.239 136.714 26.555 -99.200 -91.000 PHE 348 1.000 39.527 131.621 25.120 -99.200 -91.000 HIS 349 0.900 36.877 124.629 30.235 -99.200 -91.000 TRP 356 1.040 40.671 125.009 30.126 -99.200 -91.000 TRP6 356 1.020 40.200 122.987 31.244 -99.200 -91.000 TYR 358 0.840 46.300 127.300 39.684 -99.200 -91.000 HIS 371 0.900 37.597 132.024 42.162 -99.200 -91.000 PHE 373 1.000 38.666 132.881 46.665 -99.200 -91.000 PHE 377 1.000 46.712 144.933 54.351 -99.200 -91.000 TYR 391 0.840 49.872 132.907 40.139 -99.200 -91.000 PHE 396 1.000 41.134 132.764 56.621 -99.200 -91.000 TRP 401 1.040 34.377 137.437 62.566 -99.200 -91.000 TRP6 401 1.020 35.123 138.661 60.686 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h5lB1 GLN 36 HA 0.01 0.09 0.23 -0.75 4.36 3.93 3h5lB1 ALA 37 H 0.00 0.35 0.13 -0.55 8.40 8.34 3h5lB1 ALA 37 HA -0.00 0.11 0.44 -0.75 4.34 4.14 3h5lB1 ALA 37 HB3 -0.01 -0.04 -0.53 -0.04 1.41 0.79 3h5lB1 GLN 38 H -0.00 0.31 0.22 -0.55 8.47 8.46 3h5lB1 GLN 38 HA 0.00 0.10 0.77 -0.75 4.36 4.48 3h5lB1 SER 39 H 0.00 0.31 0.13 -0.55 8.46 8.36 3h5lB1 SER 39 HA 0.00 0.04 0.39 -0.75 4.49 4.17 3h5lB1 SER 39 HB2 -0.00 0.29 0.05 -0.04 3.95 4.25 3h5lB1 SER 39 HB3 -0.00 0.02 -0.21 -0.04 3.93 3.70 3h5lB1 SER 40 H 0.00 0.17 0.11 -0.55 8.46 8.19 3h5lB1 SER 40 HA 0.00 0.18 0.81 -0.75 4.49 4.73 3h5lB1 SER 40 HB2 0.00 0.01 0.17 -0.04 3.95 4.10 3h5lB1 SER 40 HB3 0.00 -0.02 0.09 -0.04 3.93 3.97 3h5lB1 ASP 41 H 0.00 -0.01 -0.24 -0.55 8.40 7.60 3h5lB1 ASP 41 HA 0.00 0.20 0.64 -0.75 4.63 4.72 3h5lB1 PRO 42 HA -0.00 0.11 0.46 -0.51 4.44 4.49 3h5lB1 PRO 42 HB2 -0.01 0.02 -0.18 -0.04 2.28 2.06 3h5lB1 PRO 42 HB3 -0.00 -0.01 -0.12 -0.04 2.02 1.84 3h5lB1 PRO 42 HG2 -0.01 0.01 -0.16 -0.04 2.03 1.83 3h5lB1 PRO 42 HG3 -0.00 -0.01 -0.10 -0.04 2.03 1.87 3h5lB1 PRO 42 HD2 0.00 0.18 -0.17 -0.04 3.68 3.65 3h5lB1 PRO 42 HD3 0.00 0.12 -0.39 -0.04 3.65 3.34 3h5lB1 VAL 43 H -0.00 0.46 0.13 -0.55 8.24 8.27 3h5lB1 VAL 43 HA 0.00 0.12 0.71 -0.75 4.13 4.22 3h5lB1 VAL 43 HB 0.01 -0.08 0.07 -0.04 2.12 2.08 3h5lB1 VAL 43 HG13 0.06 -0.02 -0.18 -0.04 0.97 0.79 3h5lB1 VAL 43 HG23 0.01 0.02 -0.01 -0.04 0.95 0.94 3h5lB1 VAL 44 H -0.02 0.23 0.13 -0.55 8.24 8.04 3h5lB1 VAL 44 HA -0.05 0.27 0.84 -0.75 4.13 4.44 3h5lB1 VAL 44 HB -0.03 0.07 -0.01 -0.04 2.12 2.11 3h5lB1 VAL 44 HG13 -0.06 0.02 -0.25 -0.04 0.97 0.64 3h5lB1 VAL 44 HG23 -0.02 0.05 -0.11 -0.04 0.95 0.83 3h5lB1 ILE 45 H -0.11 0.70 0.35 -0.55 8.25 8.64 3h5lB1 ILE 45 HA -0.18 0.14 0.99 -0.75 4.18 4.38 3h5lB1 ILE 45 HB -0.16 -0.04 0.03 -0.04 1.89 1.68 3h5lB1 ILE 45 HG12 -0.10 0.03 -0.42 -0.04 1.49 0.95 3h5lB1 ILE 45 HG13 -0.14 -0.02 -0.15 -0.04 1.21 0.86 3h5lB1 ILE 45 HG23 -0.24 -0.01 -0.21 -0.04 0.93 0.43 3h5lB1 ILE 45 HD13 -0.34 0.02 -0.14 -0.04 0.88 0.38 3h5lB1 GLY 46 H -0.16 0.69 0.36 -0.55 8.43 8.77 3h5lB1 GLY 46 HA2 -0.21 0.21 0.89 -0.51 4.01 4.39 3h5lB1 GLY 46 HA3 -0.13 -0.03 0.31 -0.51 4.01 3.65 3h5lB1 CYS 47 H -0.24 0.58 0.31 -0.55 8.50 8.60 3h5lB1 CYS 47 HA -0.05 0.34 0.93 -0.75 4.58 5.04 3h5lB1 CYS 47 HB2 -0.12 0.06 -0.08 -0.04 2.97 2.79 3h5lB1 CYS 47 HB3 -0.27 -0.05 0.13 -0.04 2.97 2.74 3h5lB1 PRO 48 HA 0.04 0.25 0.88 -0.51 4.44 5.10 3h5lB1 PRO 48 HB2 0.00 -0.08 -0.03 -0.04 2.28 2.13 3h5lB1 PRO 48 HB3 -0.00 0.03 -0.07 -0.04 2.02 1.94 3h5lB1 PRO 48 HG2 -0.01 -0.06 -0.02 -0.04 2.03 1.90 3h5lB1 PRO 48 HG3 -0.02 0.04 -0.07 -0.04 2.03 1.94 3h5lB1 PRO 48 HD2 -0.02 0.21 -0.12 -0.04 3.68 3.71 3h5lB1 PRO 48 HD3 -0.04 0.18 -0.21 -0.04 3.65 3.54 3h5lB1 ALA 49 H 0.07 0.62 0.40 -0.55 8.40 8.95 3h5lB1 ALA 49 HA 0.05 0.21 0.90 -0.75 4.34 4.75 3h5lB1 ALA 49 HB3 0.16 0.03 -0.10 -0.04 1.41 1.46 3h5lB1 PRO 50 HA -0.00 -0.22 0.65 -0.51 4.44 4.35 3h5lB1 PRO 50 HB2 -0.03 0.06 0.03 -0.04 2.28 2.30 3h5lB1 PRO 50 HB3 -0.02 -0.08 0.11 -0.04 2.02 1.99 3h5lB1 PRO 50 HG2 -0.13 0.04 0.15 -0.04 2.03 2.06 3h5lB1 PRO 50 HG3 -0.21 0.06 0.10 -0.04 2.03 1.94 3h5lB1 PRO 50 HD2 0.09 0.13 0.26 -0.04 3.68 4.11 3h5lB1 PRO 50 HD3 -0.05 0.27 0.32 -0.04 3.65 4.16 3h5lB1 LEU 51 H -0.00 0.14 0.29 -0.55 8.37 8.25 3h5lB1 LEU 51 HA -0.05 0.15 0.45 -0.75 4.35 4.15 3h5lB1 LEU 51 HB2 -0.02 -0.06 0.05 -0.04 1.64 1.57 3h5lB1 LEU 51 HB3 -0.06 0.09 0.04 -0.04 1.64 1.67 3h5lB1 LEU 51 HG 0.02 0.01 -0.11 -0.04 1.64 1.52 3h5lB1 LEU 51 HD13 -0.05 0.02 -0.08 -0.04 0.93 0.78 3h5lB1 LEU 51 HD23 -0.07 -0.01 -0.30 -0.04 0.89 0.47 3h5lB1 THR 52 H -0.01 -0.11 -0.02 -0.55 8.28 7.59 3h5lB1 THR 52 HA -0.02 0.25 0.60 -0.75 4.39 4.47 3h5lB1 THR 52 HB -0.01 0.02 0.12 -0.04 4.32 4.41 3h5lB1 THR 52 HG23 -0.02 0.03 -0.12 -0.04 1.22 1.07 3h5lB1 GLY 53 H -0.01 0.20 0.10 -0.55 8.43 8.17 3h5lB1 GLY 53 HA2 -0.01 0.12 0.32 -0.51 4.01 3.93 3h5lB1 GLY 53 HA3 -0.00 0.23 0.52 -0.51 4.01 4.25 3h5lB1 ILE 54 H 0.00 0.24 0.18 -0.55 8.25 8.12 3h5lB1 ILE 54 HA -0.01 0.12 0.18 -0.75 4.18 3.72 3h5lB1 ILE 54 HB -0.00 0.03 0.09 -0.04 1.89 1.96 3h5lB1 ILE 54 HG12 0.01 0.03 0.20 -0.04 1.49 1.69 3h5lB1 ILE 54 HG13 0.02 -0.04 0.00 -0.04 1.21 1.15 3h5lB1 ILE 54 HG23 -0.01 0.02 0.09 -0.04 0.93 1.00 3h5lB1 ILE 54 HD13 0.01 0.02 0.06 -0.04 0.88 0.92 3h5lB1 VAL 55 H 0.01 0.10 -0.21 -0.55 8.24 7.59 3h5lB1 VAL 55 HA 0.02 0.26 0.99 -0.75 4.13 4.64 3h5lB1 VAL 55 HB 0.10 -0.05 0.21 -0.04 2.12 2.34 3h5lB1 VAL 55 HG13 0.11 0.02 -0.07 -0.04 0.97 0.99 3h5lB1 VAL 55 HG23 0.06 0.01 0.01 -0.04 0.95 0.99 3h5lB1 ALA 56 H -0.02 0.55 -0.48 -0.55 8.40 7.91 3h5lB1 ALA 56 HA -0.05 0.29 0.19 -0.75 4.34 4.02 3h5lB1 ALA 56 HB3 -0.03 0.01 -0.16 -0.04 1.41 1.19 3h5lB1 ALA 57 H -0.04 0.14 -0.32 -0.55 8.40 7.64 3h5lB1 ALA 57 HA -0.07 0.11 0.31 -0.75 4.34 3.94 3h5lB1 ALA 57 HB3 -0.03 0.02 0.06 -0.04 1.41 1.42 3h5lB1 ASP 58 H -0.10 0.21 -0.19 -0.55 8.40 7.78 3h5lB1 ASP 58 HA -0.33 0.04 0.52 -0.75 4.63 4.10 3h5lB1 ASP 58 HB2 -0.14 0.11 0.17 -0.04 2.71 2.81 3h5lB1 ASP 58 HB3 -0.43 -0.03 0.04 -0.04 2.70 2.24 3h5lB1 GLY 59 H -0.20 0.50 0.01 -0.55 8.43 8.19 3h5lB1 GLY 59 HA2 -0.03 -0.08 0.41 -0.51 4.01 3.80 3h5lB1 GLY 59 HA3 -0.08 0.26 0.08 -0.51 4.01 3.76 3h5lB1 ILE 60 H -0.14 0.73 -0.14 -0.55 8.25 8.15 3h5lB1 ILE 60 HA -0.13 0.01 0.44 -0.75 4.18 3.75 3h5lB1 ILE 60 HB -0.11 0.11 0.14 -0.04 1.89 1.99 3h5lB1 ILE 60 HG12 -0.10 -0.02 0.06 -0.04 1.49 1.39 3h5lB1 ILE 60 HG13 -0.09 -0.02 0.10 -0.04 1.21 1.16 3h5lB1 ILE 60 HG23 -0.12 -0.01 -0.07 -0.04 0.93 0.69 3h5lB1 ILE 60 HD13 -0.06 -0.01 -0.07 -0.04 0.88 0.70 3h5lB1 GLU 61 H -0.23 0.35 -0.24 -0.55 8.60 7.93 3h5lB1 GLU 61 HA -0.07 0.06 0.44 -0.75 4.29 3.96 3h5lB1 GLU 61 HB2 -0.29 0.07 0.12 -0.04 2.09 1.95 3h5lB1 GLU 61 HB3 0.02 -0.07 0.08 -0.04 1.99 1.99 3h5lB1 GLU 61 HG2 -0.12 0.40 0.22 -0.04 2.34 2.80 3h5lB1 GLU 61 HG3 -0.07 -0.11 0.13 -0.04 2.34 2.26 3h5lB1 PHE 62 H -0.39 0.52 -0.09 -0.55 8.34 7.83 3h5lB1 PHE 62 HA 0.10 0.01 0.49 -0.75 4.62 4.46 3h5lB1 PHE 62 HB2 0.02 0.12 0.14 -0.04 3.15 3.39 3h5lB1 PHE 62 HB3 0.08 -0.04 0.02 -0.04 3.06 3.08 3h5lB1 PHE 62 HD2 -0.02 0.04 0.04 -0.04 7.28 7.30 3h5lB1 PHE 62 HE2 -0.29 0.07 0.07 -0.04 7.38 7.19 3h5lB1 PHE 62 HZ 0.21 0.03 0.02 -0.04 7.32 7.53 3h5lB1 GLN 63 H 0.07 0.54 -0.16 -0.55 8.47 8.38 3h5lB1 GLN 63 HA 0.26 0.02 0.47 -0.75 4.36 4.35 3h5lB1 GLN 63 HB2 -0.19 -0.05 0.07 -0.04 2.15 1.93 3h5lB1 GLN 63 HB3 -0.17 0.17 0.16 -0.04 2.02 2.15 3h5lB1 GLN 63 HG2 -0.29 0.04 -0.23 -0.04 2.40 1.89 3h5lB1 GLN 63 HG3 -0.97 -0.03 -0.01 -0.04 2.39 1.34 3h5lB1 GLN 63 HE21 -0.64 -0.01 -0.03 -0.04 6.97 6.24 3h5lB1 GLN 63 HE22 -2.42 0.00 -0.05 -0.04 7.69 5.18 3h5lB1 ARG 64 H -0.10 0.48 -0.12 -0.55 8.46 8.17 3h5lB1 ARG 64 HA -0.20 0.05 0.39 -0.75 4.34 3.83 3h5lB1 ARG 64 HB2 -0.35 0.02 0.19 -0.04 1.90 1.72 3h5lB1 ARG 64 HB3 -1.84 -0.01 -0.00 -0.04 1.80 -0.09 3h5lB1 ARG 64 HG2 -0.92 0.02 0.02 -0.04 1.67 0.75 3h5lB1 ARG 64 HG3 -0.37 0.11 0.07 -0.04 1.67 1.44 3h5lB1 ARG 64 HD2 -0.29 -0.08 -0.12 -0.04 3.22 2.68 3h5lB1 ARG 64 HD3 -0.87 -0.02 -0.01 -0.04 3.22 2.27 3h5lB1 GLY 65 H 0.22 0.58 -0.10 -0.55 8.43 8.58 3h5lB1 GLY 65 HA2 0.59 0.01 0.40 -0.51 4.01 4.49 3h5lB1 GLY 65 HA3 0.41 0.17 0.41 -0.51 4.01 4.49 3h5lB1 ILE 66 H 0.25 0.49 -0.22 -0.55 8.25 8.22 3h5lB1 ILE 66 HA 0.17 0.07 0.22 -0.75 4.18 3.89 3h5lB1 ILE 66 HB 0.16 -0.03 -0.02 -0.04 1.89 1.96 3h5lB1 ILE 66 HG12 0.02 -0.01 -0.10 -0.04 1.49 1.36 3h5lB1 ILE 66 HG13 0.02 0.04 -0.04 -0.04 1.21 1.19 3h5lB1 ILE 66 HG23 0.27 0.03 -0.03 -0.04 0.93 1.16 3h5lB1 ILE 66 HD13 -0.04 -0.01 -0.12 -0.04 0.88 0.67 3h5lB1 GLN 67 H 0.23 0.55 -0.16 -0.55 8.47 8.55 3h5lB1 GLN 67 HA 0.17 0.02 0.46 -0.75 4.36 4.26 3h5lB1 GLN 67 HB2 0.20 0.05 0.11 -0.04 2.15 2.46 3h5lB1 GLN 67 HB3 0.20 0.09 0.10 -0.04 2.02 2.36 3h5lB1 GLN 67 HG2 0.13 -0.00 -0.01 -0.04 2.40 2.47 3h5lB1 GLN 67 HG3 0.14 -0.01 -0.08 -0.04 2.39 2.40 3h5lB1 GLN 67 HE21 0.09 0.02 0.03 -0.04 6.97 7.07 3h5lB1 GLN 67 HE22 0.09 -0.03 0.05 -0.04 7.69 7.77 3h5lB1 MET 68 H 0.32 0.53 -0.20 -0.55 8.47 8.57 3h5lB1 MET 68 HA 0.22 0.04 0.41 -0.75 4.52 4.43 3h5lB1 MET 68 HB2 0.38 0.04 0.09 -0.04 2.15 2.62 3h5lB1 MET 68 HB3 0.55 0.08 0.14 -0.04 2.03 2.76 3h5lB1 MET 68 HG2 0.53 -0.01 -0.22 -0.04 2.63 2.89 3h5lB1 MET 68 HG3 0.21 -0.00 -0.01 -0.04 2.56 2.71 3h5lB1 MET 68 HE3 -0.07 0.02 -0.04 -0.04 2.10 1.97 3h5lB1 ALA 69 H 0.37 0.46 -0.14 -0.55 8.40 8.54 3h5lB1 ALA 69 HA 0.13 0.01 0.44 -0.75 4.34 4.17 3h5lB1 ALA 69 HB3 -0.18 0.00 0.12 -0.04 1.41 1.31 3h5lB1 ALA 70 H 0.06 0.60 -0.15 -0.55 8.40 8.36 3h5lB1 ALA 70 HA -0.07 -0.01 0.31 -0.75 4.34 3.82 3h5lB1 ALA 70 HB3 0.02 0.03 0.07 -0.04 1.41 1.48 3h5lB1 ASP 71 H 0.09 0.60 -0.14 -0.55 8.40 8.40 3h5lB1 ASP 71 HA 0.04 0.02 0.39 -0.75 4.63 4.32 3h5lB1 ASP 71 HB2 0.10 0.10 0.16 -0.04 2.71 3.03 3h5lB1 ASP 71 HB3 0.06 -0.04 -0.00 -0.04 2.70 2.68 3h5lB1 GLU 72 H 0.11 0.55 -0.13 -0.55 8.60 8.59 3h5lB1 GLU 72 HA 0.10 0.03 0.46 -0.75 4.29 4.12 3h5lB1 GLU 72 HB2 0.23 0.07 0.15 -0.04 2.09 2.50 3h5lB1 GLU 72 HB3 0.25 -0.04 0.00 -0.04 1.99 2.16 3h5lB1 GLU 72 HG2 0.18 -0.04 0.02 -0.04 2.34 2.46 3h5lB1 GLU 72 HG3 0.24 0.19 0.08 -0.04 2.34 2.81 3h5lB1 ILE 73 H -0.09 0.65 -0.06 -0.55 8.25 8.19 3h5lB1 ILE 73 HA -0.08 0.06 0.44 -0.75 4.18 3.84 3h5lB1 ILE 73 HB -0.18 0.06 0.10 -0.04 1.89 1.83 3h5lB1 ILE 73 HG12 -0.62 -0.01 -0.03 -0.04 1.49 0.78 3h5lB1 ILE 73 HG13 -0.72 0.00 0.03 -0.04 1.21 0.48 3h5lB1 ILE 73 HG23 -0.13 -0.02 -0.22 -0.04 0.93 0.51 3h5lB1 ILE 73 HD13 -0.65 -0.03 -0.23 -0.04 0.88 -0.07 3h5lB1 ASN 74 H -0.03 0.73 -0.03 -0.55 8.53 8.65 3h5lB1 ASN 74 HA -0.02 -0.14 0.55 -0.75 4.76 4.40 3h5lB1 ASN 74 HB2 0.01 0.14 0.19 -0.04 2.88 3.18 3h5lB1 ASN 74 HB3 0.00 0.02 0.08 -0.04 2.79 2.85 3h5lB1 ASN 74 HD21 -0.01 0.34 0.17 -0.04 7.03 7.50 3h5lB1 ASN 74 HD22 0.01 -0.03 0.00 -0.04 7.74 7.68 3h5lB1 ALA 75 H 0.02 0.45 -0.32 -0.55 8.40 8.01 3h5lB1 ALA 75 HA 0.02 0.03 0.46 -0.75 4.34 4.09 3h5lB1 ALA 75 HB3 0.04 0.03 0.14 -0.04 1.41 1.57 3h5lB1 VAL 76 H 0.01 0.33 -0.40 -0.55 8.24 7.63 3h5lB1 VAL 76 HA 0.02 0.23 0.87 -0.75 4.13 4.49 3h5lB1 VAL 76 HB 0.03 -0.05 0.17 -0.04 2.12 2.24 3h5lB1 VAL 76 HG13 0.05 -0.01 -0.11 -0.04 0.97 0.85 3h5lB1 VAL 76 HG23 0.04 0.03 0.03 -0.04 0.95 1.01 3h5lB1 GLY 77 H 0.00 0.18 -0.21 -0.55 8.43 7.85 3h5lB1 GLY 77 HA2 -0.00 0.05 0.10 -0.51 4.01 3.65 3h5lB1 GLY 77 HA3 -0.00 0.16 0.76 -0.51 4.01 4.41 3h5lB1 GLY 78 H -0.02 0.27 0.16 -0.55 8.43 8.29 3h5lB1 GLY 78 HA2 -0.04 -0.08 0.05 -0.51 4.01 3.43 3h5lB1 GLY 78 HA3 -0.02 0.10 0.02 -0.51 4.01 3.60 3h5lB1 ILE 79 H -0.03 0.65 0.15 -0.55 8.25 8.47 3h5lB1 ILE 79 HA -0.05 0.15 0.85 -0.75 4.18 4.36 3h5lB1 ILE 79 HB -0.02 0.03 0.15 -0.04 1.89 2.01 3h5lB1 ILE 79 HG12 -0.08 0.06 0.01 -0.04 1.49 1.44 3h5lB1 ILE 79 HG13 -0.04 -0.09 -0.14 -0.04 1.21 0.89 3h5lB1 ILE 79 HG23 -0.07 0.02 -0.15 -0.04 0.93 0.69 3h5lB1 ILE 79 HD13 0.05 -0.01 -0.08 -0.04 0.88 0.80 3h5lB1 LEU 80 H -0.04 0.20 -0.01 -0.55 8.37 7.97 3h5lB1 LEU 80 HA -0.02 0.02 0.29 -0.75 4.35 3.89 3h5lB1 LEU 80 HB2 -0.02 0.13 0.01 -0.04 1.64 1.72 3h5lB1 LEU 80 HB3 -0.02 -0.00 0.17 -0.04 1.64 1.74 3h5lB1 LEU 80 HG -0.04 -0.13 -0.19 -0.04 1.64 1.23 3h5lB1 LEU 80 HD13 -0.03 0.05 -0.19 -0.04 0.93 0.72 3h5lB1 LEU 80 HD23 -0.03 0.01 0.03 -0.04 0.89 0.87 3h5lB1 GLY 81 H -0.02 0.48 -0.29 -0.55 8.43 8.06 3h5lB1 GLY 81 HA2 -0.01 0.02 0.25 -0.51 4.01 3.76 3h5lB1 GLY 81 HA3 -0.01 0.05 0.43 -0.51 4.01 3.97 3h5lB1 ARG 82 H -0.01 0.53 -0.55 -0.55 8.46 7.88 3h5lB1 ARG 82 HA -0.01 0.16 0.68 -0.75 4.34 4.42 3h5lB1 ARG 82 HB2 -0.01 0.06 0.13 -0.04 1.90 2.05 3h5lB1 ARG 82 HB3 -0.00 -0.03 0.00 -0.04 1.80 1.73 3h5lB1 ARG 82 HG2 -0.00 -0.02 -0.05 -0.04 1.67 1.56 3h5lB1 ARG 82 HG3 -0.01 0.12 -0.08 -0.04 1.67 1.67 3h5lB1 ARG 82 HD2 -0.00 -0.03 0.00 -0.04 3.22 3.15 3h5lB1 ARG 82 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 3h5lB1 PRO 83 HA -0.01 -0.04 0.47 -0.51 4.44 4.34 3h5lB1 PRO 83 HB2 -0.00 0.06 -0.11 -0.04 2.28 2.19 3h5lB1 PRO 83 HB3 -0.00 0.23 -0.10 -0.04 2.02 2.11 3h5lB1 PRO 83 HG2 -0.00 -0.00 -0.07 -0.04 2.03 1.91 3h5lB1 PRO 83 HG3 -0.00 -0.07 -0.12 -0.04 2.03 1.79 3h5lB1 PRO 83 HD2 -0.00 0.10 -0.01 -0.04 3.68 3.73 3h5lB1 PRO 83 HD3 -0.00 0.26 -0.22 -0.04 3.65 3.65 3h5lB1 ILE 84 H -0.02 0.09 0.18 -0.55 8.25 7.95 3h5lB1 ILE 84 HA -0.02 0.27 0.83 -0.75 4.18 4.50 3h5lB1 ILE 84 HB -0.03 -0.04 0.14 -0.04 1.89 1.92 3h5lB1 ILE 84 HG12 -0.01 0.04 -0.04 -0.04 1.49 1.44 3h5lB1 ILE 84 HG13 -0.03 -0.03 -0.01 -0.04 1.21 1.10 3h5lB1 ILE 84 HG23 -0.05 -0.02 -0.24 -0.04 0.93 0.57 3h5lB1 ILE 84 HD13 -0.08 -0.00 -0.07 -0.04 0.88 0.68 3h5lB1 GLU 85 H -0.03 0.80 0.25 -0.55 8.60 9.08 3h5lB1 GLU 85 HA -0.01 0.09 0.80 -0.75 4.29 4.41 3h5lB1 GLU 85 HB2 -0.01 0.04 -0.08 -0.04 2.09 1.99 3h5lB1 GLU 85 HB3 -0.03 0.04 -0.03 -0.04 1.99 1.93 3h5lB1 GLU 85 HG2 -0.03 0.01 -0.33 -0.04 2.34 1.95 3h5lB1 GLU 85 HG3 -0.00 -0.02 -0.02 -0.04 2.34 2.26 3h5lB1 LEU 86 H -0.02 0.16 0.11 -0.55 8.37 8.06 3h5lB1 LEU 86 HA -0.20 0.35 0.99 -0.75 4.35 4.73 3h5lB1 LEU 86 HB2 -0.01 -0.03 0.08 -0.04 1.64 1.63 3h5lB1 LEU 86 HB3 -0.59 -0.03 -0.07 -0.04 1.64 0.90 3h5lB1 LEU 86 HG -0.05 -0.00 -0.21 -0.04 1.64 1.34 3h5lB1 LEU 86 HD13 0.13 0.02 -0.19 -0.04 0.93 0.85 3h5lB1 LEU 86 HD23 -0.17 0.03 -0.12 -0.04 0.89 0.59 3h5lB1 VAL 87 H -0.32 0.62 0.34 -0.55 8.24 8.34 3h5lB1 VAL 87 HA -0.11 0.00 0.79 -0.75 4.13 4.06 3h5lB1 VAL 87 HB -0.06 0.00 0.01 -0.04 2.12 2.03 3h5lB1 VAL 87 HG13 -0.04 0.00 -0.16 -0.04 0.97 0.73 3h5lB1 VAL 87 HG23 -0.11 -0.00 -0.11 -0.04 0.95 0.68 3h5lB1 PHE 88 H 0.12 0.25 0.16 -0.55 8.34 8.31 3h5lB1 PHE 88 HA -0.00 0.26 1.01 -0.75 4.62 5.13 3h5lB1 PHE 88 HB2 0.00 -0.00 0.06 -0.04 3.15 3.18 3h5lB1 PHE 88 HB3 0.00 -0.03 0.01 -0.04 3.06 3.00 3h5lB1 PHE 88 HD2 0.01 0.04 -0.03 -0.04 7.28 7.26 3h5lB1 PHE 88 HE2 0.03 0.03 -0.07 -0.04 7.38 7.32 3h5lB1 PHE 88 HZ 0.03 0.05 -0.06 -0.04 7.32 7.30 3h5lB1 ALA 89 H 0.12 0.57 0.24 -0.55 8.40 8.78 3h5lB1 ALA 89 HA 0.06 0.17 0.73 -0.75 4.34 4.55 3h5lB1 ALA 89 HB3 0.02 0.00 -0.02 -0.04 1.41 1.37 3h5lB1 ASP 90 H 0.05 0.25 0.09 -0.55 8.40 8.23 3h5lB1 ASP 90 HA 0.04 0.22 0.89 -0.75 4.63 5.03 3h5lB1 ASP 90 HB2 0.02 0.12 0.11 -0.04 2.71 2.92 3h5lB1 ASP 90 HB3 0.02 0.09 0.20 -0.04 2.70 2.97 3h5lB1 THR 91 H 0.02 0.50 0.23 -0.55 8.28 8.49 3h5lB1 THR 91 HA 0.01 0.24 0.50 -0.75 4.39 4.39 3h5lB1 THR 91 HB 0.01 -0.00 -0.05 -0.04 4.32 4.23 3h5lB1 THR 91 HG23 0.01 0.06 -0.17 -0.04 1.22 1.08 3h5lB1 GLN 92 H 0.01 -0.02 -0.08 -0.55 8.47 7.83 3h5lB1 GLN 92 HA -0.00 -0.01 0.21 -0.75 4.36 3.80 3h5lB1 GLN 92 HB2 0.00 0.11 -0.28 -0.04 2.15 1.94 3h5lB1 GLN 92 HB3 0.00 0.03 0.04 -0.04 2.02 2.04 3h5lB1 GLN 92 HG2 0.00 -0.02 -0.09 -0.04 2.40 2.25 3h5lB1 GLN 92 HG3 0.01 0.13 -0.39 -0.04 2.39 2.09 3h5lB1 GLN 92 HE21 0.00 0.04 -0.03 -0.04 6.97 6.95 3h5lB1 GLN 92 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.60 3h5lB1 SER 93 H 0.00 -0.09 -0.26 -0.55 8.46 7.56 3h5lB1 SER 93 HA 0.02 -0.07 0.30 -0.75 4.49 3.98 3h5lB1 SER 93 HB2 0.01 0.15 0.27 -0.04 3.95 4.33 3h5lB1 SER 93 HB3 0.02 -0.03 0.26 -0.04 3.93 4.15 3h5lB1 LYS 94 H 0.01 0.47 -0.20 -0.55 8.42 8.15 3h5lB1 LYS 94 HA 0.01 0.15 0.69 -0.75 4.32 4.41 3h5lB1 LYS 94 HB2 0.01 0.19 0.07 -0.04 1.87 2.09 3h5lB1 LYS 94 HB3 0.01 -0.20 0.13 -0.04 1.79 1.69 3h5lB1 LYS 94 HG2 0.01 -0.01 0.00 -0.04 1.46 1.42 3h5lB1 LYS 94 HG3 0.01 0.17 -0.16 -0.04 1.46 1.44 3h5lB1 LYS 94 HD2 0.00 0.01 -0.07 -0.04 1.69 1.60 3h5lB1 LYS 94 HD3 0.00 -0.06 -0.01 -0.04 1.68 1.58 3h5lB1 LYS 94 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 3h5lB1 LYS 94 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 3h5lB1 GLY 95 H 0.01 0.09 0.13 -0.55 8.43 8.11 3h5lB1 GLY 95 HA2 0.01 0.49 0.39 -0.51 4.01 4.39 3h5lB1 GLY 95 HA3 0.01 -0.00 0.42 -0.51 4.01 3.93 3h5lB1 VAL 96 H 0.00 0.21 0.21 -0.55 8.24 8.11 3h5lB1 VAL 96 HA -0.00 -0.01 0.21 -0.75 4.13 3.57 3h5lB1 VAL 96 HB -0.01 -0.10 0.19 -0.04 2.12 2.16 3h5lB1 VAL 96 HG13 -0.00 0.05 0.09 -0.04 0.97 1.06 3h5lB1 VAL 96 HG23 -0.01 0.02 -0.06 -0.04 0.95 0.86 3h5lB1 ASP 97 H 0.00 0.12 -0.08 -0.55 8.40 7.89 3h5lB1 ASP 97 HA 0.00 0.11 0.32 -0.75 4.63 4.31 3h5lB1 ASP 97 HB2 0.00 -0.04 0.04 -0.04 2.71 2.67 3h5lB1 ASP 97 HB3 0.00 0.09 -0.05 -0.04 2.70 2.71 3h5lB1 VAL 98 H 0.00 0.10 -0.24 -0.55 8.24 7.56 3h5lB1 VAL 98 HA 0.00 0.11 0.49 -0.75 4.13 3.98 3h5lB1 VAL 98 HB 0.01 0.05 -0.03 -0.04 2.12 2.11 3h5lB1 VAL 98 HG13 0.01 0.01 -0.08 -0.04 0.97 0.86 3h5lB1 VAL 98 HG23 0.00 0.00 -0.02 -0.04 0.95 0.90 3h5lB1 VAL 99 H 0.00 0.48 -0.19 -0.55 8.24 7.98 3h5lB1 VAL 99 HA 0.00 0.04 0.29 -0.75 4.13 3.70 3h5lB1 VAL 99 HB -0.01 0.00 -0.01 -0.04 2.12 2.07 3h5lB1 VAL 99 HG13 -0.02 -0.01 -0.22 -0.04 0.97 0.68 3h5lB1 VAL 99 HG23 0.00 0.04 -0.18 -0.04 0.95 0.77 3h5lB1 ILE 100 H -0.00 0.59 -0.13 -0.55 8.25 8.16 3h5lB1 ILE 100 HA -0.01 0.05 0.33 -0.75 4.18 3.80 3h5lB1 ILE 100 HB -0.00 0.09 0.14 -0.04 1.89 2.08 3h5lB1 ILE 100 HG12 -0.00 0.13 0.04 -0.04 1.49 1.61 3h5lB1 ILE 100 HG13 -0.01 -0.07 0.06 -0.04 1.21 1.16 3h5lB1 ILE 100 HG23 0.00 0.01 -0.14 -0.04 0.93 0.76 3h5lB1 ILE 100 HD13 -0.00 -0.02 -0.03 -0.04 0.88 0.79 3h5lB1 GLN 101 H 0.00 0.49 -0.16 -0.55 8.47 8.26 3h5lB1 GLN 101 HA 0.01 0.00 0.43 -0.75 4.36 4.04 3h5lB1 GLN 101 HB2 0.01 0.00 0.11 -0.04 2.15 2.22 3h5lB1 GLN 101 HB3 0.00 0.00 0.20 -0.04 2.02 2.18 3h5lB1 GLN 101 HG2 0.01 0.01 -0.26 -0.04 2.40 2.12 3h5lB1 GLN 101 HG3 0.01 0.00 -0.00 -0.04 2.39 2.36 3h5lB1 GLN 101 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 3h5lB1 GLN 101 HE22 0.01 0.02 -0.05 -0.04 7.69 7.62 3h5lB1 SER 102 H 0.00 0.52 -0.34 -0.55 8.46 8.10 3h5lB1 SER 102 HA 0.01 0.06 0.34 -0.75 4.49 4.14 3h5lB1 SER 102 HB2 0.00 0.08 0.08 -0.04 3.95 4.07 3h5lB1 SER 102 HB3 0.01 -0.07 -0.14 -0.04 3.93 3.69 3h5lB1 ALA 103 H -0.01 0.62 -0.06 -0.55 8.40 8.41 3h5lB1 ALA 103 HA -0.02 0.05 0.41 -0.75 4.34 4.02 3h5lB1 ALA 103 HB3 -0.03 0.01 0.01 -0.04 1.41 1.37 3h5lB1 GLN 104 H -0.00 0.62 -0.14 -0.55 8.47 8.40 3h5lB1 GLN 104 HA -0.00 0.00 0.38 -0.75 4.36 3.98 3h5lB1 GLN 104 HB2 0.01 0.03 0.13 -0.04 2.15 2.28 3h5lB1 GLN 104 HB3 0.02 0.00 -0.02 -0.04 2.02 1.97 3h5lB1 GLN 104 HG2 0.01 0.00 0.00 -0.04 2.40 2.38 3h5lB1 GLN 104 HG3 0.00 0.01 0.03 -0.04 2.39 2.39 3h5lB1 GLN 104 HE21 0.01 -0.02 -0.06 -0.04 6.97 6.86 3h5lB1 GLN 104 HE22 0.02 0.02 -0.06 -0.04 7.69 7.63 3h5lB1 ARG 105 H 0.00 0.50 -0.24 -0.55 8.46 8.17 3h5lB1 ARG 105 HA 0.01 0.02 0.40 -0.75 4.34 4.02 3h5lB1 ARG 105 HB2 0.01 0.03 0.11 -0.04 1.90 2.01 3h5lB1 ARG 105 HB3 0.01 0.11 0.15 -0.04 1.80 2.02 3h5lB1 ARG 105 HG2 0.01 0.02 -0.20 -0.04 1.67 1.46 3h5lB1 ARG 105 HG3 0.01 -0.03 0.03 -0.04 1.67 1.65 3h5lB1 ARG 105 HD2 0.01 0.03 -0.02 -0.04 3.22 3.20 3h5lB1 ARG 105 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 3h5lB1 LEU 106 H -0.01 0.45 -0.21 -0.55 8.37 8.05 3h5lB1 LEU 106 HA -0.02 0.02 0.30 -0.75 4.35 3.90 3h5lB1 LEU 106 HB2 -0.04 0.14 0.05 -0.04 1.64 1.76 3h5lB1 LEU 106 HB3 -0.06 -0.02 -0.08 -0.04 1.64 1.44 3h5lB1 LEU 106 HG -0.02 0.18 -0.03 -0.04 1.64 1.73 3h5lB1 LEU 106 HD13 -0.04 -0.06 -0.28 -0.04 0.93 0.51 3h5lB1 LEU 106 HD23 -0.04 -0.01 -0.36 -0.04 0.89 0.44 3h5lB1 ILE 107 H -0.02 0.33 -0.32 -0.55 8.25 7.69 3h5lB1 ILE 107 HA -0.03 0.10 0.54 -0.75 4.18 4.04 3h5lB1 ILE 107 HB -0.02 -0.03 0.12 -0.04 1.89 1.92 3h5lB1 ILE 107 HG12 -0.08 0.18 -0.12 -0.04 1.49 1.43 3h5lB1 ILE 107 HG13 -0.05 -0.07 -0.10 -0.04 1.21 0.94 3h5lB1 ILE 107 HG23 -0.09 0.04 -0.13 -0.04 0.93 0.70 3h5lB1 ILE 107 HD13 -0.08 -0.04 -0.22 -0.04 0.88 0.50 3h5lB1 ASP 108 H 0.02 0.63 0.09 -0.55 8.40 8.59 3h5lB1 ASP 108 HA 0.10 0.15 0.32 -0.75 4.63 4.43 3h5lB1 ASP 108 HB2 0.04 -0.03 0.08 -0.04 2.71 2.76 3h5lB1 ASP 108 HB3 0.05 -0.01 0.01 -0.04 2.70 2.72 3h5lB1 ARG 109 H 0.02 0.42 0.08 -0.55 8.46 8.43 3h5lB1 ARG 109 HA 0.02 0.15 0.75 -0.75 4.34 4.50 3h5lB1 ARG 109 HB2 0.01 -0.11 0.08 -0.04 1.90 1.85 3h5lB1 ARG 109 HB3 0.01 0.08 0.09 -0.04 1.80 1.94 3h5lB1 ARG 109 HG2 0.01 0.06 -0.04 -0.04 1.67 1.66 3h5lB1 ARG 109 HG3 0.01 -0.03 0.02 -0.04 1.67 1.63 3h5lB1 ARG 109 HD2 0.01 -0.07 -0.03 -0.04 3.22 3.08 3h5lB1 ARG 109 HD3 0.01 0.02 -0.12 -0.04 3.22 3.09 3h5lB1 ASP 110 H 0.00 0.23 -0.13 -0.55 8.40 7.95 3h5lB1 ASP 110 HA -0.00 0.17 0.68 -0.75 4.63 4.72 3h5lB1 ASP 110 HB2 -0.02 0.14 0.13 -0.04 2.71 2.91 3h5lB1 ASP 110 HB3 -0.03 -0.04 0.06 -0.04 2.70 2.65 3h5lB1 ASN 111 H 0.01 0.15 -0.37 -0.55 8.53 7.77 3h5lB1 ASN 111 HA 0.02 0.22 0.32 -0.75 4.76 4.57 3h5lB1 ASN 111 HB2 0.01 0.12 0.02 -0.04 2.88 2.99 3h5lB1 ASN 111 HB3 0.02 -0.04 0.17 -0.04 2.79 2.90 3h5lB1 ASN 111 HD21 0.04 -0.01 -0.06 -0.04 7.03 6.95 3h5lB1 ASN 111 HD22 0.05 0.06 0.01 -0.04 7.74 7.83 3h5lB1 ALA 112 H -0.03 0.34 -0.04 -0.55 8.40 8.12 3h5lB1 ALA 112 HA -0.06 0.09 0.28 -0.75 4.34 3.91 3h5lB1 ALA 112 HB3 -0.08 -0.04 -0.17 -0.04 1.41 1.08 3h5lB1 SER 113 H -0.05 0.52 0.39 -0.55 8.46 8.78 3h5lB1 SER 113 HA -0.01 0.15 0.69 -0.75 4.49 4.57 3h5lB1 SER 113 HB2 0.01 -0.02 0.14 -0.04 3.95 4.03 3h5lB1 SER 113 HB3 0.07 -0.05 0.10 -0.04 3.93 4.01 3h5lB1 ALA 114 H -0.14 0.23 0.15 -0.55 8.40 8.09 3h5lB1 ALA 114 HA -0.11 0.25 0.72 -0.75 4.34 4.45 3h5lB1 ALA 114 HB3 -0.47 0.00 -0.07 -0.04 1.41 0.84 3h5lB1 LEU 115 H -0.11 0.71 0.39 -0.55 8.37 8.81 3h5lB1 LEU 115 HA -0.12 0.30 0.97 -0.75 4.35 4.75 3h5lB1 LEU 115 HB2 -0.06 -0.09 0.14 -0.04 1.64 1.59 3h5lB1 LEU 115 HB3 -0.06 -0.07 -0.03 -0.04 1.64 1.44 3h5lB1 LEU 115 HG -0.08 0.09 -0.27 -0.04 1.64 1.33 3h5lB1 LEU 115 HD13 -0.06 -0.03 -0.13 -0.04 0.93 0.67 3h5lB1 LEU 115 HD23 -0.07 0.02 -0.12 -0.04 0.89 0.67 3h5lB1 ILE 116 H -0.10 0.78 0.34 -0.55 8.25 8.72 3h5lB1 ILE 116 HA -0.01 0.21 1.08 -0.75 4.18 4.71 3h5lB1 ILE 116 HB -0.10 0.00 0.03 -0.04 1.89 1.78 3h5lB1 ILE 116 HG12 -0.14 0.05 -0.16 -0.04 1.49 1.19 3h5lB1 ILE 116 HG13 -0.24 -0.05 -0.52 -0.04 1.21 0.36 3h5lB1 ILE 116 HG23 -0.06 -0.02 -0.17 -0.04 0.93 0.64 3h5lB1 ILE 116 HD13 -0.23 -0.00 -0.23 -0.04 0.88 0.38 3h5lB1 ALA 117 H 0.08 0.75 0.36 -0.55 8.40 9.04 3h5lB1 ALA 117 HA -0.03 0.17 0.82 -0.75 4.34 4.54 3h5lB1 ALA 117 HB3 -0.00 -0.04 -0.05 -0.04 1.41 1.28 3h5lB1 GLY 118 H -0.46 0.16 0.08 -0.55 8.43 7.67 3h5lB1 GLY 118 HA2 -0.39 0.16 0.74 -0.51 4.01 4.02 3h5lB1 GLY 118 HA3 -2.12 0.01 0.42 -0.51 4.01 1.80 3h5lB1 TYR 119 H -0.61 0.24 0.19 -0.55 8.29 7.56 3h5lB1 TYR 119 HA -0.08 0.07 0.47 -0.75 4.56 4.26 3h5lB1 TYR 119 HB2 -0.04 0.02 0.16 -0.04 3.06 3.16 3h5lB1 TYR 119 HB3 -0.05 0.22 -0.15 -0.04 2.98 2.95 3h5lB1 TYR 119 HD2 0.11 0.06 -0.22 -0.04 7.15 7.06 3h5lB1 TYR 119 HE2 0.09 -0.02 -0.07 -0.04 6.85 6.81 3h5lB1 ASN 120 H 0.12 0.21 0.18 -0.55 8.53 8.49 3h5lB1 ASN 120 HA -0.01 0.13 0.52 -0.75 4.76 4.65 3h5lB1 ASN 120 HB2 0.01 -0.07 -0.05 -0.04 2.88 2.72 3h5lB1 ASN 120 HB3 0.01 0.02 -0.02 -0.04 2.79 2.77 3h5lB1 ASN 120 HD21 -0.02 0.55 -0.17 -0.04 7.03 7.35 3h5lB1 ASN 120 HD22 -0.02 -0.12 -0.24 -0.04 7.74 7.32 3h5lB1 LEU 121 H 0.06 0.21 -0.01 -0.55 8.37 8.09 3h5lB1 LEU 121 HA 0.09 0.19 0.62 -0.75 4.35 4.50 3h5lB1 LEU 121 HB2 0.05 0.13 -0.05 -0.04 1.64 1.73 3h5lB1 LEU 121 HB3 0.05 0.00 0.09 -0.04 1.64 1.74 3h5lB1 LEU 121 HG 0.13 -0.10 -0.02 -0.04 1.64 1.60 3h5lB1 LEU 121 HD13 0.05 0.08 0.06 -0.04 0.93 1.08 3h5lB1 LEU 121 HD23 0.17 0.01 -0.10 -0.04 0.89 0.93 3h5lB1 GLU 122 H 0.04 0.49 -0.30 -0.55 8.60 8.29 3h5lB1 GLU 122 HA 0.00 0.12 0.75 -0.75 4.29 4.42 3h5lB1 GLU 122 HB2 -0.02 -0.17 0.09 -0.04 2.09 1.96 3h5lB1 GLU 122 HB3 -0.00 0.09 -0.17 -0.04 1.99 1.86 3h5lB1 GLU 122 HG2 -0.01 0.06 -0.19 -0.04 2.34 2.16 3h5lB1 GLU 122 HG3 -0.01 0.17 -0.12 -0.04 2.34 2.35 3h5lB1 ASN 123 H -0.02 0.10 0.15 -0.55 8.53 8.22 3h5lB1 ASN 123 HA -0.01 0.00 0.41 -0.75 4.76 4.41 3h5lB1 ASN 123 HB2 -0.03 0.00 0.12 -0.04 2.88 2.94 3h5lB1 ASN 123 HB3 -0.02 0.00 0.06 -0.04 2.79 2.79 3h5lB1 ASN 123 HD21 -0.00 0.06 0.03 -0.04 7.03 7.07 3h5lB1 ASN 123 HD22 -0.02 0.04 0.03 -0.04 7.74 7.75 3h5lB1 GLY 124 H -0.04 -0.09 -0.22 -0.55 8.43 7.54 3h5lB1 GLY 124 HA2 -0.09 0.08 0.21 -0.51 4.01 3.70 3h5lB1 GLY 124 HA3 -0.04 0.24 0.79 -0.51 4.01 4.49 3h5lB1 THR 125 H -0.07 0.01 -0.03 -0.55 8.28 7.65 3h5lB1 THR 125 HA -0.07 0.33 0.89 -0.75 4.39 4.79 3h5lB1 THR 125 HB -0.41 0.10 0.11 -0.04 4.32 4.08 3h5lB1 THR 125 HG23 -0.32 0.03 -0.34 -0.04 1.22 0.55 3h5lB1 ALA 126 H -0.03 -0.03 -0.12 -0.55 8.40 7.68 3h5lB1 ALA 126 HA -0.01 0.17 0.39 -0.75 4.34 4.13 3h5lB1 ALA 126 HB3 -0.02 -0.00 0.01 -0.04 1.41 1.35 3h5lB1 LEU 127 H 0.01 0.06 -0.31 -0.55 8.37 7.59 3h5lB1 LEU 127 HA -0.03 0.14 0.35 -0.75 4.35 4.05 3h5lB1 LEU 127 HB2 -0.15 0.04 -0.10 -0.04 1.64 1.39 3h5lB1 LEU 127 HB3 -0.09 0.11 -0.09 -0.04 1.64 1.53 3h5lB1 LEU 127 HG -0.07 -0.19 -0.15 -0.04 1.64 1.19 3h5lB1 LEU 127 HD13 -0.04 0.03 -0.16 -0.04 0.93 0.72 3h5lB1 LEU 127 HD23 -0.04 0.03 -0.14 -0.04 0.89 0.70 3h5lB1 HIS 128 H 0.25 0.11 -0.39 -0.55 8.41 7.84 3h5lB1 HIS 128 HA -0.10 0.12 0.15 -0.75 4.63 4.04 3h5lB1 HIS 128 HB2 -0.31 0.03 0.06 -0.04 3.26 3.00 3h5lB1 HIS 128 HB3 -0.64 0.12 -0.05 -0.04 3.20 2.58 3h5lB1 HIS 128 HD2 -0.46 0.16 -0.04 -0.04 6.97 6.59 3h5lB1 HIS 128 HE1 -0.02 0.14 0.10 -0.04 7.75 7.92 3h5lB1 ASP 129 H 0.07 0.13 -0.16 -0.55 8.40 7.89 3h5lB1 ASP 129 HA 0.15 0.15 0.45 -0.75 4.63 4.63 3h5lB1 ASP 129 HB2 0.05 -0.03 0.03 -0.04 2.71 2.71 3h5lB1 ASP 129 HB3 0.05 0.06 -0.03 -0.04 2.70 2.74 3h5lB1 VAL 130 H 0.00 0.11 -0.34 -0.55 8.24 7.47 3h5lB1 VAL 130 HA -0.01 0.06 0.34 -0.75 4.13 3.77 3h5lB1 VAL 130 HB -0.04 0.08 0.06 -0.04 2.12 2.18 3h5lB1 VAL 130 HG13 -0.03 -0.01 -0.26 -0.04 0.97 0.63 3h5lB1 VAL 130 HG23 -0.01 -0.00 0.02 -0.04 0.95 0.91 3h5lB1 ALA 131 H -0.07 0.52 -0.16 -0.55 8.40 8.15 3h5lB1 ALA 131 HA -0.13 0.04 0.27 -0.75 4.34 3.76 3h5lB1 ALA 131 HB3 -0.17 0.06 -0.13 -0.04 1.41 1.13 3h5lB1 ALA 132 H -0.09 0.45 -0.14 -0.55 8.40 8.07 3h5lB1 ALA 132 HA -0.40 0.09 0.40 -0.75 4.34 3.69 3h5lB1 ALA 132 HB3 -0.10 -0.01 0.08 -0.04 1.41 1.34 3h5lB1 ASP 133 H -0.04 0.54 -0.19 -0.55 8.40 8.16 3h5lB1 ASP 133 HA 0.03 0.06 0.42 -0.75 4.63 4.39 3h5lB1 ASP 133 HB2 0.02 0.07 0.11 -0.04 2.71 2.86 3h5lB1 ASP 133 HB3 0.06 -0.05 0.06 -0.04 2.70 2.73 3h5lB1 ALA 134 H -0.11 0.32 -0.37 -0.55 8.40 7.70 3h5lB1 ALA 134 HA -0.46 0.16 0.84 -0.75 4.34 4.13 3h5lB1 ALA 134 HB3 -0.34 -0.02 0.03 -0.04 1.41 1.04 3h5lB1 GLY 135 H -0.08 0.31 -0.34 -0.55 8.43 7.78 3h5lB1 GLY 135 HA2 0.18 0.06 0.30 -0.51 4.01 4.03 3h5lB1 GLY 135 HA3 0.16 -0.11 0.25 -0.51 4.01 3.79 3h5lB1 VAL 136 H -0.15 0.35 -0.08 -0.55 8.24 7.80 3h5lB1 VAL 136 HA 0.07 0.26 0.90 -0.75 4.13 4.61 3h5lB1 VAL 136 HB -0.04 0.16 -0.05 -0.04 2.12 2.15 3h5lB1 VAL 136 HG13 -0.11 0.09 -0.20 -0.04 0.97 0.71 3h5lB1 VAL 136 HG23 -0.12 -0.05 -0.28 -0.04 0.95 0.46 3h5lB1 ILE 137 H 0.04 0.37 0.28 -0.55 8.25 8.39 3h5lB1 ILE 137 HA 0.01 0.27 0.89 -0.75 4.18 4.59 3h5lB1 ILE 137 HB 0.16 -0.02 0.19 -0.04 1.89 2.17 3h5lB1 ILE 137 HG12 0.31 0.08 0.04 -0.04 1.49 1.88 3h5lB1 ILE 137 HG13 0.31 -0.04 -0.18 -0.04 1.21 1.27 3h5lB1 ILE 137 HG23 0.12 0.01 -0.16 -0.04 0.93 0.86 3h5lB1 ILE 137 HD13 0.22 0.01 -0.04 -0.04 0.88 1.03 3h5lB1 ALA 138 H 0.01 0.65 0.31 -0.55 8.40 8.82 3h5lB1 ALA 138 HA -0.03 0.24 0.96 -0.75 4.34 4.75 3h5lB1 ALA 138 HB3 -0.06 -0.06 -0.05 -0.04 1.41 1.20 3h5lB1 MET 139 H 0.03 0.70 0.42 -0.55 8.47 9.07 3h5lB1 MET 139 HA 0.14 0.35 1.08 -0.75 4.52 5.34 3h5lB1 MET 139 HB2 0.04 -0.07 0.18 -0.04 2.15 2.26 3h5lB1 MET 139 HB3 0.23 -0.02 0.06 -0.04 2.03 2.26 3h5lB1 MET 139 HG2 0.06 0.08 -0.09 -0.04 2.63 2.64 3h5lB1 MET 139 HG3 0.01 -0.01 -0.27 -0.04 2.56 2.25 3h5lB1 MET 139 HE3 0.03 -0.02 -0.06 -0.04 2.10 2.02 3h5lB1 HIS 140 H -0.18 0.67 0.50 -0.55 8.41 8.86 3h5lB1 HIS 140 HA 0.06 0.32 0.68 -0.75 4.63 4.94 3h5lB1 HIS 140 HB2 -0.07 -0.06 0.09 -0.04 3.26 3.18 3h5lB1 HIS 140 HB3 -0.03 0.05 -0.18 -0.04 3.20 2.99 3h5lB1 HIS 140 HD2 -0.09 0.07 -0.21 -0.04 6.97 6.69 3h5lB1 HIS 140 HE1 -0.10 -0.09 0.03 -0.04 7.75 7.54 3h5lB1 ALA 141 H -0.14 0.77 0.14 -0.55 8.40 8.62 3h5lB1 ALA 141 HA -0.46 0.04 0.82 -0.75 4.34 3.99 3h5lB1 ALA 141 HB3 -0.55 0.02 0.08 -0.04 1.41 0.91 3h5lB1 ASN 142 H 0.58 0.11 -0.08 -0.55 8.53 8.60 3h5lB1 ASN 142 HA 0.07 0.07 0.53 -0.75 4.76 4.68 3h5lB1 ASN 142 HB2 0.02 0.02 0.09 -0.04 2.88 2.97 3h5lB1 ASN 142 HB3 -0.01 0.01 0.04 -0.04 2.79 2.79 3h5lB1 ASN 142 HD21 -0.30 -0.07 -0.06 -0.04 7.03 6.56 3h5lB1 ASN 142 HD22 -0.64 0.22 0.05 -0.04 7.74 7.33 3h5lB1 THR 143 H 0.02 0.05 -0.28 -0.55 8.28 7.52 3h5lB1 THR 143 HA -0.02 0.20 0.20 -0.75 4.39 4.02 3h5lB1 THR 143 HB 0.02 0.09 0.10 -0.04 4.32 4.49 3h5lB1 THR 143 HG23 0.11 0.02 -0.03 -0.04 1.22 1.28 3h5lB1 VAL 144 H 0.05 0.24 0.06 -0.55 8.24 8.05 3h5lB1 VAL 144 HA 0.04 0.13 1.08 -0.75 4.13 4.63 3h5lB1 VAL 144 HB 0.03 -0.17 0.00 -0.04 2.12 1.94 3h5lB1 VAL 144 HG13 0.02 0.13 -0.20 -0.04 0.97 0.88 3h5lB1 VAL 144 HG23 0.09 -0.06 -0.02 -0.04 0.95 0.92 3h5lB1 ALA 145 H 0.02 0.21 0.21 -0.55 8.40 8.30 3h5lB1 ALA 145 HA 0.02 0.14 0.51 -0.75 4.34 4.25 3h5lB1 ALA 145 HB3 -0.00 0.04 0.12 -0.04 1.41 1.52 3h5lB1 VAL 146 H 0.01 0.06 -0.18 -0.55 8.24 7.58 3h5lB1 VAL 146 HA -0.05 0.12 0.38 -0.75 4.13 3.82 3h5lB1 VAL 146 HB -0.08 0.04 -0.02 -0.04 2.12 2.02 3h5lB1 VAL 146 HG13 -0.03 0.01 0.01 -0.04 0.97 0.92 3h5lB1 VAL 146 HG23 -0.03 -0.02 -0.13 -0.04 0.95 0.73 3h5lB1 HIS 147 H 0.11 0.18 -0.36 -0.55 8.41 7.80 3h5lB1 HIS 147 HA -0.13 0.04 0.43 -0.75 4.63 4.22 3h5lB1 HIS 147 HB2 0.24 -0.03 0.08 -0.04 3.26 3.50 3h5lB1 HIS 147 HB3 0.11 0.10 0.17 -0.04 3.20 3.53 3h5lB1 HIS 147 HD2 0.03 -0.09 -0.23 -0.04 6.97 6.63 3h5lB1 HIS 147 HE1 -0.04 0.23 -0.36 -0.04 7.75 7.54 3h5lB1 ASP 148 H 0.09 0.13 -0.12 -0.55 8.40 7.96 3h5lB1 ASP 148 HA -0.04 0.24 0.33 -0.75 4.63 4.42 3h5lB1 ASP 148 HB2 -0.02 0.06 0.21 -0.04 2.71 2.92 3h5lB1 ASP 148 HB3 -0.04 0.03 0.01 -0.04 2.70 2.66 3h5lB1 GLU 149 H -0.07 0.39 -0.11 -0.55 8.60 8.27 3h5lB1 GLU 149 HA -0.06 0.00 0.37 -0.75 4.29 3.84 3h5lB1 GLU 149 HB2 -0.09 0.02 0.10 -0.04 2.09 2.09 3h5lB1 GLU 149 HB3 -0.07 0.01 -0.04 -0.04 1.99 1.85 3h5lB1 GLU 149 HG2 -0.04 0.00 -0.00 -0.04 2.34 2.25 3h5lB1 GLU 149 HG3 -0.04 0.10 -0.05 -0.04 2.34 2.32 3h5lB1 MET 150 H -0.22 0.50 -0.21 -0.55 8.47 7.99 3h5lB1 MET 150 HA -0.19 0.02 0.41 -0.75 4.52 4.00 3h5lB1 MET 150 HB2 -0.43 -0.05 0.10 -0.04 2.15 1.73 3h5lB1 MET 150 HB3 -0.67 0.11 0.17 -0.04 2.03 1.60 3h5lB1 MET 150 HG2 -1.09 -0.13 -0.01 -0.04 2.63 1.36 3h5lB1 MET 150 HG3 -1.09 0.09 -0.16 -0.04 2.56 1.35 3h5lB1 MET 150 HE3 -0.27 -0.02 -0.02 -0.04 2.10 1.75 3h5lB1 VAL 151 H -0.33 0.55 -0.03 -0.55 8.24 7.88 3h5lB1 VAL 151 HA 0.00 -0.00 0.32 -0.75 4.13 3.70 3h5lB1 VAL 151 HB -0.20 0.03 0.17 -0.04 2.12 2.09 3h5lB1 VAL 151 HG13 -0.04 0.03 -0.21 -0.04 0.97 0.70 3h5lB1 VAL 151 HG23 -0.36 0.03 0.05 -0.04 0.95 0.62 3h5lB1 LYS 152 H -0.08 0.46 -0.10 -0.55 8.42 8.14 3h5lB1 LYS 152 HA -0.00 0.11 0.42 -0.75 4.32 4.09 3h5lB1 LYS 152 HB2 -0.04 -0.04 0.11 -0.04 1.87 1.86 3h5lB1 LYS 152 HB3 -0.02 -0.06 0.03 -0.04 1.79 1.70 3h5lB1 LYS 152 HG2 -0.02 0.09 -0.01 -0.04 1.46 1.48 3h5lB1 LYS 152 HG3 -0.05 0.13 0.02 -0.04 1.46 1.52 3h5lB1 LYS 152 HD2 -0.03 -0.00 -0.03 -0.04 1.69 1.59 3h5lB1 LYS 152 HD3 -0.05 -0.08 -0.10 -0.04 1.68 1.41 3h5lB1 LYS 152 HE2 -0.06 -0.08 -0.18 -0.04 2.99 2.63 3h5lB1 LYS 152 HE3 -0.04 -0.00 -0.09 -0.04 2.99 2.81 3h5lB1 SER 153 H -0.01 0.31 -0.52 -0.55 8.46 7.69 3h5lB1 SER 153 HA 0.01 -0.01 0.46 -0.75 4.49 4.20 3h5lB1 SER 153 HB2 0.02 -0.11 0.11 -0.04 3.95 3.92 3h5lB1 SER 153 HB3 -0.01 0.10 0.14 -0.04 3.93 4.12 3h5lB1 ASP 154 H 0.12 0.43 -0.45 -0.55 8.40 7.95 3h5lB1 ASP 154 HA 0.01 0.08 0.47 -0.75 4.63 4.43 3h5lB1 ASP 154 HB2 0.01 0.12 -0.26 -0.04 2.71 2.54 3h5lB1 ASP 154 HB3 -0.18 -0.05 0.10 -0.04 2.70 2.52 3h5lB1 PRO 155 HA 0.08 0.12 0.36 -0.51 4.44 4.49 3h5lB1 PRO 155 HB2 0.06 0.01 -0.05 -0.04 2.28 2.26 3h5lB1 PRO 155 HB3 0.04 0.13 0.07 -0.04 2.02 2.22 3h5lB1 PRO 155 HG2 0.03 -0.07 0.07 -0.04 2.03 2.03 3h5lB1 PRO 155 HG3 0.03 0.05 0.08 -0.04 2.03 2.15 3h5lB1 PRO 155 HD2 0.02 0.06 0.06 -0.04 3.68 3.78 3h5lB1 PRO 155 HD3 0.03 0.26 0.05 -0.04 3.65 3.95 3h5lB1 ASP 156 H 0.03 0.10 -0.21 -0.55 8.40 7.78 3h5lB1 ASP 156 HA 0.11 0.14 0.42 -0.75 4.63 4.53 3h5lB1 ASP 156 HB2 0.02 -0.03 -0.01 -0.04 2.71 2.64 3h5lB1 ASP 156 HB3 0.05 0.03 0.02 -0.04 2.70 2.75 3h5lB1 ARG 157 H -0.07 0.21 -0.29 -0.55 8.46 7.76 3h5lB1 ARG 157 HA 0.03 0.15 0.74 -0.75 4.34 4.50 3h5lB1 ARG 157 HB2 -0.23 -0.05 0.05 -0.04 1.90 1.63 3h5lB1 ARG 157 HB3 -0.71 0.11 0.09 -0.04 1.80 1.25 3h5lB1 ARG 157 HG2 -0.52 -0.03 -0.16 -0.04 1.67 0.91 3h5lB1 ARG 157 HG3 -0.19 0.03 0.04 -0.04 1.67 1.50 3h5lB1 ARG 157 HD2 -0.25 0.00 -0.02 -0.04 3.22 2.91 3h5lB1 ARG 157 HD3 -0.76 -0.01 -0.06 -0.04 3.22 2.35 3h5lB1 TYR 158 H -0.05 0.48 -0.01 -0.55 8.29 8.16 3h5lB1 TYR 158 HA -0.25 0.05 0.54 -0.75 4.56 4.15 3h5lB1 TYR 158 HB2 -0.06 0.17 0.08 -0.04 3.06 3.21 3h5lB1 TYR 158 HB3 -0.07 -0.08 0.15 -0.04 2.98 2.94 3h5lB1 TYR 158 HD2 -0.08 0.11 -0.09 -0.04 7.15 7.06 3h5lB1 TYR 158 HE2 -0.04 -0.03 -0.19 -0.04 6.85 6.54 3h5lB1 TRP 159 H -0.01 0.26 -0.75 -0.55 7.97 6.92 3h5lB1 TRP 159 HA -0.04 0.13 0.37 -0.75 4.62 4.32 3h5lB1 TRP 159 HB2 0.04 -0.02 0.01 -0.04 3.23 3.22 3h5lB1 TRP 159 HB3 0.01 0.09 0.02 -0.04 3.23 3.30 3h5lB1 TRP 159 HD1 -0.02 0.32 -0.03 -0.04 7.22 7.45 3h5lB1 TRP 159 HE1 -0.01 -0.04 0.06 -0.04 10.20 10.17 3h5lB1 TRP 159 HE3 0.10 -0.01 -0.51 -0.04 7.59 7.13 3h5lB1 TRP 159 HZ2 0.01 -0.06 0.00 -0.04 7.44 7.35 3h5lB1 TRP 159 HZ3 0.06 0.06 -0.47 -0.04 7.13 6.74 3h5lB1 TRP 159 HH2 0.02 0.12 -0.32 -0.04 7.19 6.97 3h5lB1 GLY 160 H -0.61 0.01 -0.42 -0.55 8.43 6.86 3h5lB1 GLY 160 HA2 0.28 0.18 0.53 -0.51 4.01 4.49 3h5lB1 GLY 160 HA3 -0.64 0.11 0.19 -0.51 4.01 3.16 3h5lB1 THR 161 H -0.22 0.28 -0.13 -0.55 8.28 7.67 3h5lB1 THR 161 HA -0.00 0.30 1.05 -0.75 4.39 4.99 3h5lB1 THR 161 HB -0.29 0.04 0.06 -0.04 4.32 4.09 3h5lB1 THR 161 HG23 -0.45 -0.05 -0.24 -0.04 1.22 0.44 3h5lB1 PHE 162 H 0.17 0.58 0.41 -0.55 8.34 8.95 3h5lB1 PHE 162 HA -0.03 0.35 0.92 -0.75 4.62 5.11 3h5lB1 PHE 162 HB2 -0.11 -0.06 0.12 -0.04 3.15 3.05 3h5lB1 PHE 162 HB3 -0.35 0.00 -0.11 -0.04 3.06 2.56 3h5lB1 PHE 162 HD2 -0.83 0.03 -0.23 -0.04 7.28 6.21 3h5lB1 PHE 162 HE2 -0.12 0.01 -0.08 -0.04 7.38 7.15 3h5lB1 PHE 162 HZ 0.01 0.12 0.01 -0.04 7.32 7.42 3h5lB1 GLN 163 H -0.18 0.83 0.41 -0.55 8.47 8.98 3h5lB1 GLN 163 HA -0.88 0.17 1.07 -0.75 4.36 3.97 3h5lB1 GLN 163 HB2 -1.39 -0.09 0.11 -0.04 2.15 0.75 3h5lB1 GLN 163 HB3 -0.54 0.08 0.31 -0.04 2.02 1.83 3h5lB1 GLN 163 HG2 -0.25 0.33 0.01 -0.04 2.40 2.44 3h5lB1 GLN 163 HG3 -0.48 -0.08 0.11 -0.04 2.39 1.89 3h5lB1 GLN 163 HE21 0.04 0.01 0.03 -0.04 6.97 7.01 3h5lB1 GLN 163 HE22 -0.08 0.19 0.02 -0.04 7.69 7.77 3h5lB1 TYR 164 H -0.38 0.46 0.25 -0.55 8.29 8.08 3h5lB1 TYR 164 HA 0.24 0.19 0.51 -0.75 4.56 4.74 3h5lB1 TYR 164 HB2 0.12 0.03 0.08 -0.04 3.06 3.25 3h5lB1 TYR 164 HB3 0.26 0.03 -0.06 -0.04 2.98 3.17 3h5lB1 TYR 164 HD2 0.02 0.01 -0.09 -0.04 7.15 7.04 3h5lB1 TYR 164 HE2 -0.00 0.00 -0.20 -0.04 6.85 6.61 3h5lB1 ASP 165 H -0.26 -0.01 -0.12 -0.55 8.40 7.46 3h5lB1 ASP 165 HA -0.03 0.30 0.43 -0.75 4.63 4.58 3h5lB1 ASP 165 HB2 -0.08 0.09 0.06 -0.04 2.71 2.74 3h5lB1 ASP 165 HB3 -0.09 0.01 0.03 -0.04 2.70 2.61 3h5lB1 PRO 166 HA -0.03 0.18 0.71 -0.51 4.44 4.79 3h5lB1 PRO 166 HB2 -0.14 -0.06 -0.06 -0.04 2.28 1.97 3h5lB1 PRO 166 HB3 -0.04 0.04 0.09 -0.04 2.02 2.07 3h5lB1 PRO 166 HG2 -0.10 0.02 0.02 -0.04 2.03 1.93 3h5lB1 PRO 166 HG3 -0.00 0.20 -0.19 -0.04 2.03 1.99 3h5lB1 PRO 166 HD2 -0.13 -0.01 0.09 -0.04 3.68 3.59 3h5lB1 PRO 166 HD3 -0.05 0.25 0.10 -0.04 3.65 3.91 3h5lB1 PRO 167 HA -0.01 -0.06 0.26 -0.51 4.44 4.12 3h5lB1 PRO 167 HB2 -0.01 -0.19 -0.13 -0.04 2.28 1.92 3h5lB1 PRO 167 HB3 0.02 0.13 -0.31 -0.04 2.02 1.81 3h5lB1 PRO 167 HG2 -0.04 -0.04 -0.00 -0.04 2.03 1.90 3h5lB1 PRO 167 HG3 -0.04 0.12 0.03 -0.04 2.03 2.10 3h5lB1 PRO 167 HD2 -0.05 0.20 0.19 -0.04 3.68 3.98 3h5lB1 PRO 167 HD3 -0.02 0.22 0.14 -0.04 3.65 3.95 3h5lB1 GLU 168 H 0.03 0.14 -0.20 -0.55 8.60 8.02 3h5lB1 GLU 168 HA 0.14 0.15 0.27 -0.75 4.29 4.10 3h5lB1 GLU 168 HB2 -0.01 0.01 0.16 -0.04 2.09 2.21 3h5lB1 GLU 168 HB3 0.12 0.40 0.27 -0.04 1.99 2.74 3h5lB1 GLU 168 HG2 -0.03 0.02 -0.25 -0.04 2.34 2.04 3h5lB1 GLU 168 HG3 -0.03 0.01 0.11 -0.04 2.34 2.38 3h5lB1 THR 169 H -0.00 -0.01 -0.37 -0.55 8.28 7.35 3h5lB1 THR 169 HA 0.01 0.10 0.33 -0.75 4.39 4.07 3h5lB1 THR 169 HB -0.02 0.09 -0.10 -0.04 4.32 4.25 3h5lB1 THR 169 HG23 0.01 0.03 0.01 -0.04 1.22 1.22 3h5lB1 LEU 170 H -0.06 0.53 -0.39 -0.55 8.37 7.90 3h5lB1 LEU 170 HA 0.01 0.01 0.31 -0.75 4.35 3.94 3h5lB1 LEU 170 HB2 -0.19 0.18 -0.02 -0.04 1.64 1.57 3h5lB1 LEU 170 HB3 -0.15 0.02 -0.06 -0.04 1.64 1.41 3h5lB1 LEU 170 HG -0.03 0.08 0.00 -0.04 1.64 1.65 3h5lB1 LEU 170 HD13 0.05 -0.00 -0.04 -0.04 0.93 0.89 3h5lB1 LEU 170 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.74 3h5lB1 TYR 171 H -0.02 0.43 -0.32 -0.55 8.29 7.83 3h5lB1 TYR 171 HA 0.09 0.07 0.43 -0.75 4.56 4.40 3h5lB1 TYR 171 HB2 -0.11 0.18 0.13 -0.04 3.06 3.22 3h5lB1 TYR 171 HB3 -0.01 -0.02 -0.03 -0.04 2.98 2.88 3h5lB1 TYR 171 HD2 -0.01 0.02 0.01 -0.04 7.15 7.13 3h5lB1 TYR 171 HE2 -0.01 0.05 -0.18 -0.04 6.85 6.67 3h5lB1 GLY 172 H 0.10 0.31 -0.27 -0.55 8.43 8.03 3h5lB1 GLY 172 HA2 0.09 0.09 0.45 -0.51 4.01 4.12 3h5lB1 GLY 172 HA3 0.07 0.06 0.29 -0.51 4.01 3.91 3h5lB1 GLY 173 H 0.08 0.37 0.07 -0.55 8.43 8.40 3h5lB1 GLY 173 HA2 0.07 0.12 0.33 -0.51 4.01 4.02 3h5lB1 GLY 173 HA3 0.08 0.05 0.27 -0.51 4.01 3.89 3h5lB1 GLY 174 H 0.17 0.51 -0.24 -0.55 8.43 8.32 3h5lB1 GLY 174 HA2 0.12 0.00 0.34 -0.51 4.01 3.96 3h5lB1 GLY 174 HA3 0.40 0.13 0.22 -0.51 4.01 4.25 3h5lB1 PHE 175 H 0.26 0.32 -0.49 -0.55 8.34 7.88 3h5lB1 PHE 175 HA -0.02 0.01 0.40 -0.75 4.62 4.26 3h5lB1 PHE 175 HB2 -0.22 0.07 0.09 -0.04 3.15 3.05 3h5lB1 PHE 175 HB3 -0.13 0.14 0.12 -0.04 3.06 3.14 3h5lB1 PHE 175 HD2 -0.31 0.01 -0.13 -0.04 7.28 6.81 3h5lB1 PHE 175 HE2 -0.11 0.02 -0.15 -0.04 7.38 7.10 3h5lB1 PHE 175 HZ -0.10 0.05 -0.17 -0.04 7.32 7.06 3h5lB1 LEU 176 H -0.08 0.42 -0.25 -0.55 8.37 7.91 3h5lB1 LEU 176 HA -0.63 0.02 0.35 -0.75 4.35 3.33 3h5lB1 LEU 176 HB2 -0.33 0.12 0.09 -0.04 1.64 1.48 3h5lB1 LEU 176 HB3 -1.22 0.02 -0.05 -0.04 1.64 0.35 3h5lB1 LEU 176 HG -0.02 0.02 -0.02 -0.04 1.64 1.58 3h5lB1 LEU 176 HD13 0.07 0.05 -0.15 -0.04 0.93 0.86 3h5lB1 LEU 176 HD23 -0.17 0.00 -0.08 -0.04 0.89 0.59 3h5lB1 LYS 177 H -0.22 0.40 -0.22 -0.55 8.42 7.83 3h5lB1 LYS 177 HA -0.11 0.06 0.46 -0.75 4.32 3.98 3h5lB1 LYS 177 HB2 0.03 0.05 0.05 -0.04 1.87 1.95 3h5lB1 LYS 177 HB3 -0.05 0.04 0.10 -0.04 1.79 1.83 3h5lB1 LYS 177 HG2 -0.02 -0.02 -0.26 -0.04 1.46 1.11 3h5lB1 LYS 177 HG3 -0.09 -0.02 -0.28 -0.04 1.46 1.03 3h5lB1 LYS 177 HD2 -0.01 -0.08 0.06 -0.04 1.69 1.61 3h5lB1 LYS 177 HD3 0.07 0.04 -0.02 -0.04 1.68 1.74 3h5lB1 LYS 177 HE2 -0.02 0.17 -0.09 -0.04 2.99 3.01 3h5lB1 LYS 177 HE3 -0.07 -0.06 -0.08 -0.04 2.99 2.74 3h5lB1 PHE 178 H -0.25 0.65 -0.15 -0.55 8.34 8.04 3h5lB1 PHE 178 HA -0.49 -0.01 0.42 -0.75 4.62 3.79 3h5lB1 PHE 178 HB2 -1.39 0.00 0.06 -0.04 3.15 1.78 3h5lB1 PHE 178 HB3 -0.99 0.17 0.20 -0.04 3.06 2.40 3h5lB1 PHE 178 HD2 -0.89 0.02 -0.05 -0.04 7.28 6.32 3h5lB1 PHE 178 HE2 -0.23 0.02 -0.14 -0.04 7.38 6.98 3h5lB1 PHE 178 HZ -0.13 0.03 -0.11 -0.04 7.32 7.08 3h5lB1 LEU 179 H -0.69 0.57 -0.20 -0.55 8.37 7.51 3h5lB1 LEU 179 HA -0.88 0.00 0.34 -0.75 4.35 3.06 3h5lB1 LEU 179 HB2 -0.98 0.00 0.06 -0.04 1.64 0.68 3h5lB1 LEU 179 HB3 -0.56 0.00 0.12 -0.04 1.64 1.16 3h5lB1 LEU 179 HG -0.06 0.03 -0.13 -0.04 1.64 1.45 3h5lB1 LEU 179 HD13 -0.39 -0.01 -0.05 -0.04 0.93 0.44 3h5lB1 LEU 179 HD23 -0.67 0.01 -0.10 -0.04 0.89 0.09 3h5lB1 LYS 180 H -0.33 0.62 -0.11 -0.55 8.42 8.03 3h5lB1 LYS 180 HA -0.02 0.04 0.44 -0.75 4.32 4.03 3h5lB1 LYS 180 HB2 0.18 0.04 0.14 -0.04 1.87 2.20 3h5lB1 LYS 180 HB3 -0.01 0.13 0.19 -0.04 1.79 2.05 3h5lB1 LYS 180 HG2 0.01 -0.04 -0.19 -0.04 1.46 1.20 3h5lB1 LYS 180 HG3 0.08 -0.00 0.07 -0.04 1.46 1.56 3h5lB1 LYS 180 HD2 0.18 0.02 0.01 -0.04 1.69 1.86 3h5lB1 LYS 180 HD3 0.16 -0.01 -0.00 -0.04 1.68 1.79 3h5lB1 LYS 180 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 3h5lB1 LYS 180 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 3h5lB1 ASP 181 H -0.26 0.53 -0.18 -0.55 8.40 7.95 3h5lB1 ASP 181 HA -0.10 0.04 0.41 -0.75 4.63 4.22 3h5lB1 ASP 181 HB2 -0.20 0.07 0.17 -0.04 2.71 2.71 3h5lB1 ASP 181 HB3 -0.12 -0.07 0.07 -0.04 2.70 2.55 3h5lB1 ILE 182 H -0.49 0.54 -0.04 -0.55 8.25 7.72 3h5lB1 ILE 182 HA -0.18 0.05 0.57 -0.75 4.18 3.86 3h5lB1 ILE 182 HB -0.33 -0.06 0.02 -0.04 1.89 1.47 3h5lB1 ILE 182 HG12 -1.01 0.11 0.09 -0.04 1.49 0.65 3h5lB1 ILE 182 HG13 -0.43 0.09 -0.09 -0.04 1.21 0.75 3h5lB1 ILE 182 HG23 -0.53 0.01 0.02 -0.04 0.93 0.38 3h5lB1 ILE 182 HD13 -1.42 -0.02 -0.11 -0.04 0.88 -0.71 3h5lB1 GLU 183 H -0.16 0.43 -0.27 -0.55 8.60 8.05 3h5lB1 GLU 183 HA -0.02 0.31 0.66 -0.75 4.29 4.50 3h5lB1 GLU 183 HB2 -0.03 0.11 0.24 -0.04 2.09 2.36 3h5lB1 GLU 183 HB3 -0.03 -0.04 0.07 -0.04 1.99 1.95 3h5lB1 GLU 183 HG2 0.08 0.02 -0.03 -0.04 2.34 2.38 3h5lB1 GLU 183 HG3 0.10 0.11 0.04 -0.04 2.34 2.55 3h5lB1 ASP 184 H -0.07 0.63 0.09 -0.55 8.40 8.50 3h5lB1 ASP 184 HA -0.03 0.04 0.43 -0.75 4.63 4.31 3h5lB1 ASP 184 HB2 -0.05 0.04 0.17 -0.04 2.71 2.83 3h5lB1 ASP 184 HB3 -0.03 -0.06 0.07 -0.04 2.70 2.64 3h5lB1 ASN 185 H -0.06 0.37 -0.32 -0.55 8.53 7.98 3h5lB1 ASN 185 HA -0.02 0.09 0.60 -0.75 4.76 4.67 3h5lB1 ASN 185 HB2 -0.04 0.01 0.13 -0.04 2.88 2.93 3h5lB1 ASN 185 HB3 -0.01 -0.06 0.16 -0.04 2.79 2.84 3h5lB1 ASN 185 HD21 -0.04 -0.10 0.03 -0.04 7.03 6.88 3h5lB1 ASN 185 HD22 -0.04 -0.05 0.01 -0.04 7.74 7.62 3h5lB1 GLY 186 H -0.03 0.43 -0.61 -0.55 8.43 7.69 3h5lB1 GLY 186 HA2 -0.02 0.09 0.26 -0.51 4.01 3.84 3h5lB1 GLY 186 HA3 -0.01 0.01 0.40 -0.51 4.01 3.90 3h5lB1 GLU 187 H 0.02 0.34 -0.13 -0.55 8.60 8.27 3h5lB1 GLU 187 HA 0.10 0.12 0.63 -0.75 4.29 4.38 3h5lB1 GLU 187 HB2 0.09 -0.05 0.08 -0.04 2.09 2.16 3h5lB1 GLU 187 HB3 0.25 0.12 0.07 -0.04 1.99 2.39 3h5lB1 GLU 187 HG2 0.06 0.03 -0.02 -0.04 2.34 2.36 3h5lB1 GLU 187 HG3 0.03 0.07 -0.12 -0.04 2.34 2.28 3h5lB1 PHE 188 H 0.08 0.41 -0.07 -0.55 8.34 8.21 3h5lB1 PHE 188 HA 0.08 0.12 0.68 -0.75 4.62 4.74 3h5lB1 PHE 188 HB2 -0.47 -0.02 -0.23 -0.04 3.15 2.39 3h5lB1 PHE 188 HB3 -0.29 -0.06 -0.22 -0.04 3.06 2.46 3h5lB1 PHE 188 HD2 -0.02 -0.00 -0.10 -0.04 7.28 7.12 3h5lB1 PHE 188 HE2 0.08 -0.00 -0.05 -0.04 7.38 7.36 3h5lB1 PHE 188 HZ 0.09 0.14 0.04 -0.04 7.32 7.55 3h5lB1 SER 189 H -0.26 0.21 -0.00 -0.55 8.46 7.86 3h5lB1 SER 189 HA -0.28 0.14 0.83 -0.75 4.49 4.42 3h5lB1 SER 189 HB2 -0.14 -0.02 0.08 -0.04 3.95 3.82 3h5lB1 SER 189 HB3 -0.16 0.07 -0.05 -0.04 3.93 3.75 3h5lB1 ARG 190 H -0.38 0.12 0.03 -0.55 8.46 7.67 3h5lB1 ARG 190 HA -0.63 0.07 0.40 -0.75 4.34 3.43 3h5lB1 ARG 190 HB2 0.06 0.16 0.14 -0.04 1.90 2.21 3h5lB1 ARG 190 HB3 -0.01 -0.05 0.07 -0.04 1.80 1.77 3h5lB1 ARG 190 HG2 -0.16 -0.06 0.07 -0.04 1.67 1.48 3h5lB1 ARG 190 HG3 -0.12 -0.03 -0.08 -0.04 1.67 1.40 3h5lB1 ARG 190 HD2 -0.21 -0.06 -0.12 -0.04 3.22 2.80 3h5lB1 ARG 190 HD3 -0.30 0.13 -0.04 -0.04 3.22 2.96 3h5lB1 PRO 191 HA -0.03 0.07 0.57 -0.51 4.44 4.54 3h5lB1 PRO 191 HB2 0.09 -0.00 0.01 -0.04 2.28 2.33 3h5lB1 PRO 191 HB3 0.05 -0.01 0.13 -0.04 2.02 2.16 3h5lB1 PRO 191 HG2 0.17 0.38 0.25 -0.04 2.03 2.79 3h5lB1 PRO 191 HG3 0.07 -0.01 0.12 -0.04 2.03 2.17 3h5lB1 PRO 191 HD2 0.16 0.00 0.39 -0.04 3.68 4.18 3h5lB1 PRO 191 HD3 -0.16 0.22 0.31 -0.04 3.65 3.98 3h5lB1 ASN 192 H 0.06 0.19 -0.04 -0.55 8.53 8.19 3h5lB1 ASN 192 HA -0.01 0.14 0.34 -0.75 4.76 4.49 3h5lB1 ASN 192 HB2 0.04 -0.12 0.19 -0.04 2.88 2.95 3h5lB1 ASN 192 HB3 0.04 0.23 -0.02 -0.04 2.79 2.99 3h5lB1 ASN 192 HD21 0.09 0.45 0.03 -0.04 7.03 7.56 3h5lB1 ASN 192 HD22 0.06 0.02 -0.09 -0.04 7.74 7.69 3h5lB1 ASN 193 H 0.02 0.16 0.13 -0.55 8.53 8.30 3h5lB1 ASN 193 HA -0.15 0.26 0.82 -0.75 4.76 4.93 3h5lB1 ASN 193 HB2 -0.13 0.34 0.37 -0.04 2.88 3.42 3h5lB1 ASN 193 HB3 -0.09 0.01 0.11 -0.04 2.79 2.78 3h5lB1 ASN 193 HD21 0.02 -0.05 -0.03 -0.04 7.03 6.93 3h5lB1 ASN 193 HD22 -0.02 0.17 0.01 -0.04 7.74 7.86 3h5lB1 LYS 194 H 0.16 0.06 -0.25 -0.55 8.42 7.83 3h5lB1 LYS 194 HA 0.18 0.35 0.82 -0.75 4.32 4.92 3h5lB1 LYS 194 HB2 0.13 -0.09 0.16 -0.04 1.87 2.03 3h5lB1 LYS 194 HB3 0.12 0.03 -0.04 -0.04 1.79 1.87 3h5lB1 LYS 194 HG2 0.09 0.03 -0.08 -0.04 1.46 1.46 3h5lB1 LYS 194 HG3 0.09 -0.15 -0.07 -0.04 1.46 1.28 3h5lB1 LYS 194 HD2 0.08 0.10 -0.07 -0.04 1.69 1.76 3h5lB1 LYS 194 HD3 0.08 0.10 -0.14 -0.04 1.68 1.68 3h5lB1 LYS 194 HE2 0.06 -0.08 -0.04 -0.04 2.99 2.89 3h5lB1 LYS 194 HE3 0.06 0.07 -0.06 -0.04 2.99 3.01 3h5lB1 ILE 195 H 0.17 0.66 0.44 -0.55 8.25 8.97 3h5lB1 ILE 195 HA 0.09 0.26 0.99 -0.75 4.18 4.76 3h5lB1 ILE 195 HB -0.10 0.04 -0.10 -0.04 1.89 1.69 3h5lB1 ILE 195 HG12 0.02 -0.07 -0.35 -0.04 1.49 1.05 3h5lB1 ILE 195 HG13 0.02 0.09 -0.08 -0.04 1.21 1.20 3h5lB1 ILE 195 HG23 0.10 0.02 -0.15 -0.04 0.93 0.86 3h5lB1 ILE 195 HD13 0.01 -0.01 -0.16 -0.04 0.88 0.68 3h5lB1 ALA 196 H 0.06 0.76 0.37 -0.55 8.40 9.04 3h5lB1 ALA 196 HA 0.05 0.12 1.03 -0.75 4.34 4.79 3h5lB1 ALA 196 HB3 0.05 0.01 0.08 -0.04 1.41 1.50 3h5lB1 ILE 197 H -0.04 0.77 0.33 -0.55 8.25 8.76 3h5lB1 ILE 197 HA -0.15 0.22 1.03 -0.75 4.18 4.53 3h5lB1 ILE 197 HB -0.25 -0.01 0.21 -0.04 1.89 1.81 3h5lB1 ILE 197 HG12 -0.04 -0.00 -0.14 -0.04 1.49 1.27 3h5lB1 ILE 197 HG13 0.01 -0.02 -0.46 -0.04 1.21 0.70 3h5lB1 ILE 197 HG23 -0.28 -0.02 -0.10 -0.04 0.93 0.49 3h5lB1 ILE 197 HD13 0.17 0.03 -0.09 -0.04 0.88 0.95 3h5lB1 ILE 198 H -0.20 0.67 0.39 -0.55 8.25 8.55 3h5lB1 ILE 198 HA -0.16 0.27 1.05 -0.75 4.18 4.58 3h5lB1 ILE 198 HB -0.21 -0.03 0.23 -0.04 1.89 1.84 3h5lB1 ILE 198 HG12 0.01 0.01 -0.13 -0.04 1.49 1.35 3h5lB1 ILE 198 HG13 -0.09 -0.06 -0.50 -0.04 1.21 0.52 3h5lB1 ILE 198 HG23 0.18 -0.03 -0.13 -0.04 0.93 0.91 3h5lB1 ILE 198 HD13 -0.14 0.01 -0.15 -0.04 0.88 0.56 3h5lB1 THR 199 H -0.15 0.90 0.46 -0.55 8.28 8.93 3h5lB1 THR 199 HA -0.04 -0.12 0.96 -0.75 4.39 4.43 3h5lB1 THR 199 HB -0.21 -0.02 -0.19 -0.04 4.32 3.86 3h5lB1 THR 199 HG23 -0.12 0.04 -0.12 -0.04 1.22 0.98 3h5lB1 GLY 200 H 0.02 -0.01 0.13 -0.55 8.43 8.02 3h5lB1 GLY 200 HA2 -0.19 0.41 0.83 -0.51 4.01 4.55 3h5lB1 GLY 200 HA3 -0.16 -0.09 0.42 -0.51 4.01 3.66 3h5lB1 PRO 201 HA 0.01 0.20 0.43 -0.51 4.44 4.58 3h5lB1 PRO 201 HB2 -0.00 0.02 0.00 -0.04 2.28 2.26 3h5lB1 PRO 201 HB3 -0.03 0.09 0.04 -0.04 2.02 2.09 3h5lB1 PRO 201 HG2 -0.03 -0.04 0.07 -0.04 2.03 1.99 3h5lB1 PRO 201 HG3 -0.07 0.07 0.11 -0.04 2.03 2.11 3h5lB1 PRO 201 HD2 -0.15 -0.04 0.25 -0.04 3.68 3.71 3h5lB1 PRO 201 HD3 -0.16 0.46 0.30 -0.04 3.65 4.21 3h5lB1 GLY 202 H 0.05 -0.00 -0.16 -0.55 8.43 7.77 3h5lB1 GLY 202 HA2 0.06 0.18 0.40 -0.51 4.01 4.14 3h5lB1 GLY 202 HA3 0.11 -0.03 0.30 -0.51 4.01 3.88 3h5lB1 ILE 203 H 0.07 0.17 0.18 -0.55 8.25 8.12 3h5lB1 ILE 203 HA 0.06 0.17 0.20 -0.75 4.18 3.85 3h5lB1 ILE 203 HB 0.04 0.08 0.15 -0.04 1.89 2.12 3h5lB1 ILE 203 HG12 0.02 0.02 0.04 -0.04 1.49 1.53 3h5lB1 ILE 203 HG13 0.04 -0.05 -0.05 -0.04 1.21 1.11 3h5lB1 ILE 203 HG23 0.05 0.00 0.08 -0.04 0.93 1.02 3h5lB1 ILE 203 HD13 0.03 0.02 0.05 -0.04 0.88 0.94 3h5lB1 TYR 204 H 0.19 0.07 -0.07 -0.55 8.29 7.93 3h5lB1 TYR 204 HA -0.02 0.07 0.49 -0.75 4.56 4.34 3h5lB1 TYR 204 HB2 -0.11 0.05 0.15 -0.04 3.06 3.11 3h5lB1 TYR 204 HB3 -0.03 -0.10 0.14 -0.04 2.98 2.94 3h5lB1 TYR 204 HD2 -0.10 -0.02 0.03 -0.04 7.15 7.02 3h5lB1 TYR 204 HE2 -0.27 0.07 0.01 -0.04 6.85 6.62 3h5lB1 SER 205 H 0.30 0.02 -0.16 -0.55 8.46 8.07 3h5lB1 SER 205 HA -0.02 0.14 0.34 -0.75 4.49 4.20 3h5lB1 SER 205 HB2 0.15 0.03 -0.00 -0.04 3.95 4.09 3h5lB1 SER 205 HB3 0.09 -0.11 -0.09 -0.04 3.93 3.78 3h5lB1 VAL 206 H 0.08 0.57 -0.21 -0.55 8.24 8.13 3h5lB1 VAL 206 HA 0.10 0.05 0.32 -0.75 4.13 3.86 3h5lB1 VAL 206 HB 0.07 -0.02 -0.04 -0.04 2.12 2.08 3h5lB1 VAL 206 HG13 0.09 -0.00 -0.15 -0.04 0.97 0.87 3h5lB1 VAL 206 HG23 0.08 0.03 -0.12 -0.04 0.95 0.90 3h5lB1 ASN 207 H 0.02 0.60 -0.12 -0.55 8.53 8.49 3h5lB1 ASN 207 HA 0.03 0.04 0.40 -0.75 4.76 4.48 3h5lB1 ASN 207 HB2 -0.01 0.14 0.22 -0.04 2.88 3.20 3h5lB1 ASN 207 HB3 -0.00 -0.12 -0.02 -0.04 2.79 2.61 3h5lB1 ASN 207 HD21 0.01 -0.03 0.03 -0.04 7.03 7.00 3h5lB1 ASN 207 HD22 0.02 -0.13 0.04 -0.04 7.74 7.63 3h5lB1 ILE 208 H -0.09 0.51 -0.17 -0.55 8.25 7.96 3h5lB1 ILE 208 HA -0.02 -0.01 0.44 -0.75 4.18 3.84 3h5lB1 ILE 208 HB -0.17 0.09 0.11 -0.04 1.89 1.87 3h5lB1 ILE 208 HG12 -0.10 0.11 0.01 -0.04 1.49 1.47 3h5lB1 ILE 208 HG13 -0.32 0.08 0.07 -0.04 1.21 1.00 3h5lB1 ILE 208 HG23 -0.04 -0.02 -0.22 -0.04 0.93 0.61 3h5lB1 ILE 208 HD13 -0.85 -0.02 -0.02 -0.04 0.88 -0.06 3h5lB1 ALA 209 H -0.00 0.56 -0.11 -0.55 8.40 8.30 3h5lB1 ALA 209 HA 0.00 0.02 0.39 -0.75 4.34 4.00 3h5lB1 ALA 209 HB3 -0.04 0.01 0.02 -0.04 1.41 1.36 3h5lB1 ASN 210 H 0.14 0.65 -0.14 -0.55 8.53 8.63 3h5lB1 ASN 210 HA 0.15 0.05 0.53 -0.75 4.76 4.74 3h5lB1 ASN 210 HB2 0.06 0.08 0.12 -0.04 2.88 3.10 3h5lB1 ASN 210 HB3 0.02 -0.02 0.02 -0.04 2.79 2.78 3h5lB1 ASN 210 HD21 0.03 -0.02 -0.04 -0.04 7.03 6.95 3h5lB1 ASN 210 HD22 0.06 -0.01 -0.09 -0.04 7.74 7.67 3h5lB1 ALA 211 H 0.06 0.47 -0.19 -0.55 8.40 8.19 3h5lB1 ALA 211 HA 0.05 0.03 0.43 -0.75 4.34 4.10 3h5lB1 ALA 211 HB3 0.04 -0.00 0.18 -0.04 1.41 1.59 3h5lB1 ILE 212 H 0.07 0.42 -0.24 -0.55 8.25 7.95 3h5lB1 ILE 212 HA 0.08 0.07 0.37 -0.75 4.18 3.95 3h5lB1 ILE 212 HB 0.05 0.09 0.10 -0.04 1.89 2.10 3h5lB1 ILE 212 HG12 0.10 0.10 0.03 -0.04 1.49 1.69 3h5lB1 ILE 212 HG13 0.03 0.09 0.07 -0.04 1.21 1.36 3h5lB1 ILE 212 HG23 0.07 -0.00 -0.16 -0.04 0.93 0.79 3h5lB1 ILE 212 HD13 -0.17 -0.02 -0.10 -0.04 0.88 0.55 3h5lB1 ARG 213 H 0.15 0.58 -0.04 -0.55 8.46 8.59 3h5lB1 ARG 213 HA 0.13 0.02 0.32 -0.75 4.34 4.06 3h5lB1 ARG 213 HB2 0.31 0.04 0.11 -0.04 1.90 2.31 3h5lB1 ARG 213 HB3 0.07 0.02 0.15 -0.04 1.80 1.99 3h5lB1 ARG 213 HG2 0.06 -0.00 -0.00 -0.04 1.67 1.69 3h5lB1 ARG 213 HG3 0.11 -0.02 0.00 -0.04 1.67 1.73 3h5lB1 ARG 213 HD2 -0.06 0.02 -0.13 -0.04 3.22 3.01 3h5lB1 ARG 213 HD3 -0.11 0.00 -0.05 -0.04 3.22 3.03 3h5lB1 ASP 214 H 0.07 0.60 -0.18 -0.55 8.40 8.34 3h5lB1 ASP 214 HA 0.04 0.04 0.36 -0.75 4.63 4.31 3h5lB1 ASP 214 HB2 0.04 0.05 0.09 -0.04 2.71 2.86 3h5lB1 ASP 214 HB3 0.03 -0.05 0.03 -0.04 2.70 2.68 3h5lB1 GLY 215 H 0.09 0.37 -0.31 -0.55 8.43 8.03 3h5lB1 GLY 215 HA2 0.12 0.06 0.60 -0.51 4.01 4.28 3h5lB1 GLY 215 HA3 0.14 0.04 0.29 -0.51 4.01 3.98 3h5lB1 ALA 216 H 0.12 0.37 -0.29 -0.55 8.40 8.06 3h5lB1 ALA 216 HA 0.20 -0.01 0.14 -0.75 4.34 3.92 3h5lB1 ALA 216 HB3 0.15 0.02 -0.05 -0.04 1.41 1.50 3h5lB1 GLY 217 H 0.12 0.16 -0.20 -0.55 8.43 7.96 3h5lB1 GLY 217 HA2 0.10 0.20 0.35 -0.51 4.01 4.15 3h5lB1 GLY 217 HA3 0.07 0.02 0.30 -0.51 4.01 3.88 3h5lB1 GLU 218 H 0.09 0.24 -0.21 -0.55 8.60 8.17 3h5lB1 GLU 218 HA -0.05 0.03 0.42 -0.75 4.29 3.94 3h5lB1 GLU 218 HB2 -0.03 -0.05 0.12 -0.04 2.09 2.09 3h5lB1 GLU 218 HB3 -0.10 0.14 0.07 -0.04 1.99 2.06 3h5lB1 GLU 218 HG2 -0.35 0.03 -0.02 -0.04 2.34 1.95 3h5lB1 GLU 218 HG3 -0.12 -0.03 0.07 -0.04 2.34 2.22 3h5lB1 TYR 219 H 0.27 0.35 -0.37 -0.55 8.29 7.99 3h5lB1 TYR 219 HA 0.03 0.15 0.78 -0.75 4.56 4.76 3h5lB1 TYR 219 HB2 0.20 0.08 0.07 -0.04 3.06 3.37 3h5lB1 TYR 219 HB3 0.17 -0.03 0.13 -0.04 2.98 3.21 3h5lB1 TYR 219 HD2 0.03 0.12 -0.02 -0.04 7.15 7.25 3h5lB1 TYR 219 HE2 -0.01 -0.03 -0.06 -0.04 6.85 6.71 3h5lB1 GLY 220 H 0.07 0.47 -0.31 -0.55 8.43 8.12 3h5lB1 GLY 220 HA2 -0.01 0.01 0.29 -0.51 4.01 3.79 3h5lB1 GLY 220 HA3 -0.07 0.04 0.45 -0.51 4.01 3.92 3h5lB1 TYR 221 H 0.24 0.39 -0.18 -0.55 8.29 8.19 3h5lB1 TYR 221 HA 0.06 0.29 0.95 -0.75 4.56 5.10 3h5lB1 TYR 221 HB2 0.09 -0.02 -0.03 -0.04 3.06 3.05 3h5lB1 TYR 221 HB3 0.08 -0.05 -0.18 -0.04 2.98 2.80 3h5lB1 TYR 221 HD2 0.08 0.02 -0.33 -0.04 7.15 6.88 3h5lB1 TYR 221 HE2 0.05 -0.00 -0.11 -0.04 6.85 6.75 3h5lB1 ASP 222 H 0.17 0.75 0.32 -0.55 8.40 9.09 3h5lB1 ASP 222 HA 0.11 0.09 0.77 -0.75 4.63 4.84 3h5lB1 ASP 222 HB2 0.09 -0.00 0.00 -0.04 2.71 2.76 3h5lB1 ASP 222 HB3 0.08 0.02 -0.09 -0.04 2.70 2.67 3h5lB1 VAL 223 H 0.10 0.16 0.10 -0.55 8.24 8.05 3h5lB1 VAL 223 HA 0.12 0.24 0.83 -0.75 4.13 4.57 3h5lB1 VAL 223 HB 0.11 -0.01 0.16 -0.04 2.12 2.33 3h5lB1 VAL 223 HG13 0.20 -0.01 -0.18 -0.04 0.97 0.94 3h5lB1 VAL 223 HG23 0.13 -0.01 -0.00 -0.04 0.95 1.03 3h5lB1 SER 224 H 0.11 0.49 0.29 -0.55 8.46 8.80 3h5lB1 SER 224 HA 0.08 0.10 0.51 -0.75 4.49 4.43 3h5lB1 SER 224 HB2 0.08 0.07 0.02 -0.04 3.95 4.09 3h5lB1 SER 224 HB3 0.09 -0.05 -0.01 -0.04 3.93 3.93 3h5lB1 LEU 225 H 0.10 0.25 0.05 -0.55 8.37 8.22 3h5lB1 LEU 225 HA 0.10 0.13 0.64 -0.75 4.35 4.46 3h5lB1 LEU 225 HB2 0.07 0.20 -0.22 -0.04 1.64 1.65 3h5lB1 LEU 225 HB3 0.06 -0.12 0.03 -0.04 1.64 1.57 3h5lB1 LEU 225 HG 0.05 -0.07 -0.32 -0.04 1.64 1.26 3h5lB1 LEU 225 HD13 0.07 0.01 -0.04 -0.04 0.93 0.94 3h5lB1 LEU 225 HD23 0.07 -0.01 -0.13 -0.04 0.89 0.77 3h5lB1 PHE 226 H 0.19 0.28 0.06 -0.55 8.34 8.32 3h5lB1 PHE 226 HA 0.02 0.25 0.81 -0.75 4.62 4.96 3h5lB1 PHE 226 HB2 0.03 0.02 0.01 -0.04 3.15 3.17 3h5lB1 PHE 226 HB3 0.02 -0.00 0.15 -0.04 3.06 3.20 3h5lB1 PHE 226 HD2 0.02 0.01 -0.17 -0.04 7.28 7.10 3h5lB1 PHE 226 HE2 0.01 0.01 -0.25 -0.04 7.38 7.10 3h5lB1 PHE 226 HZ 0.00 -0.06 -0.13 -0.04 7.32 7.10 3h5lB1 GLU 227 H -0.27 0.66 0.30 -0.55 8.60 8.74 3h5lB1 GLU 227 HA 0.07 0.17 0.92 -0.75 4.29 4.70 3h5lB1 GLU 227 HB2 0.04 0.05 -0.13 -0.04 2.09 2.01 3h5lB1 GLU 227 HB3 -0.01 -0.03 0.11 -0.04 1.99 2.02 3h5lB1 GLU 227 HG2 0.09 -0.09 -0.14 -0.04 2.34 2.16 3h5lB1 GLU 227 HG3 0.04 0.08 -0.28 -0.04 2.34 2.14 3h5lB1 THR 228 H 0.06 0.24 0.16 -0.55 8.28 8.19 3h5lB1 THR 228 HA -0.03 0.26 0.95 -0.75 4.39 4.82 3h5lB1 THR 228 HB 0.05 -0.00 0.09 -0.04 4.32 4.42 3h5lB1 THR 228 HG23 0.00 0.01 -0.27 -0.04 1.22 0.92 3h5lB1 VAL 229 H -0.08 0.66 0.34 -0.55 8.24 8.61 3h5lB1 VAL 229 HA -0.08 0.22 1.04 -0.75 4.13 4.55 3h5lB1 VAL 229 HB -0.27 0.07 0.04 -0.04 2.12 1.92 3h5lB1 VAL 229 HG13 0.03 0.00 -0.16 -0.04 0.97 0.80 3h5lB1 VAL 229 HG23 -0.25 0.01 -0.17 -0.04 0.95 0.50 3h5lB1 ALA 230 H -0.14 0.15 0.14 -0.55 8.40 8.00 3h5lB1 ALA 230 HA -0.14 0.04 0.64 -0.75 4.34 4.13 3h5lB1 ALA 230 HB3 -0.11 0.03 0.08 -0.04 1.41 1.38 3h5lB1 ILE 231 H -0.17 0.19 0.22 -0.55 8.25 7.94 3h5lB1 ILE 231 HA -0.32 0.11 0.60 -0.75 4.18 3.81 3h5lB1 ILE 231 HB -0.49 -0.08 0.10 -0.04 1.89 1.38 3h5lB1 ILE 231 HG12 -0.20 0.02 0.15 -0.04 1.49 1.42 3h5lB1 ILE 231 HG13 -0.10 0.09 -0.10 -0.04 1.21 1.07 3h5lB1 ILE 231 HG23 -0.92 0.03 -0.16 -0.04 0.93 -0.16 3h5lB1 ILE 231 HD13 -0.27 -0.04 0.06 -0.04 0.88 0.59 3h5lB1 PRO 232 HA -0.04 -0.05 0.39 -0.51 4.44 4.22 3h5lB1 PRO 232 HB2 0.08 0.11 -0.05 -0.04 2.28 2.38 3h5lB1 PRO 232 HB3 0.27 -0.04 0.11 -0.04 2.02 2.32 3h5lB1 PRO 232 HG2 -0.00 0.07 0.01 -0.04 2.03 2.07 3h5lB1 PRO 232 HG3 0.04 0.04 0.07 -0.04 2.03 2.15 3h5lB1 PRO 232 HD2 -0.00 0.18 0.46 -0.04 3.68 4.28 3h5lB1 PRO 232 HD3 0.08 0.04 0.15 -0.04 3.65 3.89 3h5lB1 VAL 233 H -0.09 0.05 0.13 -0.55 8.24 7.78 3h5lB1 VAL 233 HA -0.36 0.23 0.70 -0.75 4.13 3.95 3h5lB1 VAL 233 HB -0.62 -0.04 0.08 -0.04 2.12 1.49 3h5lB1 VAL 233 HG13 -1.48 0.01 -0.24 -0.04 0.97 -0.78 3h5lB1 VAL 233 HG23 -0.95 0.04 -0.04 -0.04 0.95 -0.04 3h5lB1 SER 234 H -0.20 0.21 0.16 -0.55 8.46 8.08 3h5lB1 SER 234 HA -0.06 0.18 0.80 -0.75 4.49 4.66 3h5lB1 SER 234 HB2 -0.04 0.04 0.10 -0.04 3.95 4.01 3h5lB1 SER 234 HB3 -0.06 0.01 -0.02 -0.04 3.93 3.82 3h5lB1 ASP 235 H -0.28 0.08 -0.05 -0.55 8.40 7.60 3h5lB1 ASP 235 HA 0.01 0.14 0.59 -0.75 4.63 4.61 3h5lB1 ASP 235 HB2 -0.03 0.18 -0.23 -0.04 2.71 2.59 3h5lB1 ASP 235 HB3 -0.06 -0.02 0.06 -0.04 2.70 2.63 3h5lB1 TRP 236 H 0.28 0.27 0.02 -0.55 7.97 8.00 3h5lB1 TRP 236 HA 0.05 0.13 0.65 -0.75 4.62 4.70 3h5lB1 TRP 236 HB2 0.02 0.11 -0.00 -0.04 3.23 3.32 3h5lB1 TRP 236 HB3 0.15 -0.01 0.11 -0.04 3.23 3.44 3h5lB1 TRP 236 HD1 0.08 0.08 -0.30 -0.04 7.22 7.03 3h5lB1 TRP 236 HE1 0.15 0.31 0.02 -0.04 10.20 10.63 3h5lB1 TRP 236 HE3 0.13 -0.02 -0.02 -0.04 7.59 7.64 3h5lB1 TRP 236 HZ2 0.12 -0.08 -0.24 -0.04 7.44 7.20 3h5lB1 TRP 236 HZ3 -0.05 0.00 -0.10 -0.04 7.13 6.94 3h5lB1 TRP 236 HH2 0.01 -0.09 -0.12 -0.04 7.19 6.95 3h5lB1 GLY 237 H 0.10 0.06 -0.41 -0.55 8.43 7.64 3h5lB1 GLY 237 HA2 0.08 0.10 0.23 -0.51 4.01 3.90 3h5lB1 GLY 237 HA3 0.06 0.09 0.23 -0.51 4.01 3.88 3h5lB1 PRO 238 HA 0.05 0.12 0.42 -0.51 4.44 4.52 3h5lB1 PRO 238 HB2 0.05 -0.01 0.01 -0.04 2.28 2.29 3h5lB1 PRO 238 HB3 0.03 0.07 0.04 -0.04 2.02 2.13 3h5lB1 PRO 238 HG2 0.00 0.05 0.03 -0.04 2.03 2.07 3h5lB1 PRO 238 HG3 0.02 0.07 0.02 -0.04 2.03 2.09 3h5lB1 PRO 238 HD2 0.04 0.13 -0.14 -0.04 3.68 3.66 3h5lB1 PRO 238 HD3 0.03 0.07 0.01 -0.04 3.65 3.72 3h5lB1 THR 239 H 0.17 0.14 -0.18 -0.55 8.28 7.85 3h5lB1 THR 239 HA 0.13 0.06 0.47 -0.75 4.39 4.30 3h5lB1 THR 239 HB 0.42 0.10 0.10 -0.04 4.32 4.91 3h5lB1 THR 239 HG23 0.22 0.00 -0.16 -0.04 1.22 1.24 3h5lB1 LEU 240 H 0.17 0.52 -0.12 -0.55 8.37 8.40 3h5lB1 LEU 240 HA 0.11 0.03 0.31 -0.75 4.35 4.04 3h5lB1 LEU 240 HB2 0.06 0.01 -0.02 -0.04 1.64 1.65 3h5lB1 LEU 240 HB3 0.00 0.10 -0.09 -0.04 1.64 1.61 3h5lB1 LEU 240 HG 0.08 -0.07 -0.07 -0.04 1.64 1.54 3h5lB1 LEU 240 HD13 -0.09 0.00 -0.27 -0.04 0.93 0.53 3h5lB1 LEU 240 HD23 -0.24 0.03 -0.06 -0.04 0.89 0.57 3h5lB1 ALA 241 H 0.07 0.54 -0.20 -0.55 8.40 8.26 3h5lB1 ALA 241 HA 0.03 0.06 0.49 -0.75 4.34 4.17 3h5lB1 ALA 241 HB3 0.04 0.02 0.07 -0.04 1.41 1.50 3h5lB1 LYS 242 H 0.07 0.36 -0.20 -0.55 8.42 8.09 3h5lB1 LYS 242 HA 0.05 0.04 0.39 -0.75 4.32 4.05 3h5lB1 LYS 242 HB2 0.08 0.10 0.13 -0.04 1.87 2.15 3h5lB1 LYS 242 HB3 0.07 -0.01 -0.03 -0.04 1.79 1.78 3h5lB1 LYS 242 HG2 0.05 -0.02 0.02 -0.04 1.46 1.47 3h5lB1 LYS 242 HG3 0.06 0.17 0.10 -0.04 1.46 1.75 3h5lB1 LYS 242 HD2 0.07 -0.06 -0.02 -0.04 1.69 1.64 3h5lB1 LYS 242 HD3 0.06 0.00 -0.01 -0.04 1.68 1.69 3h5lB1 LYS 242 HE2 0.05 0.01 -0.01 -0.04 2.99 2.99 3h5lB1 LYS 242 HE3 0.05 0.01 -0.05 -0.04 2.99 2.95 3h5lB1 LEU 243 H 0.09 0.43 -0.16 -0.55 8.37 8.19 3h5lB1 LEU 243 HA 0.09 0.07 0.36 -0.75 4.35 4.12 3h5lB1 LEU 243 HB2 0.12 0.08 0.10 -0.04 1.64 1.90 3h5lB1 LEU 243 HB3 0.15 -0.01 -0.08 -0.04 1.64 1.67 3h5lB1 LEU 243 HG 0.12 0.09 -0.04 -0.04 1.64 1.77 3h5lB1 LEU 243 HD13 0.20 -0.04 -0.14 -0.04 0.93 0.91 3h5lB1 LEU 243 HD23 0.10 -0.01 -0.08 -0.04 0.89 0.86 3h5lB1 ARG 244 H 0.05 0.54 -0.19 -0.55 8.46 8.31 3h5lB1 ARG 244 HA 0.04 0.04 0.35 -0.75 4.34 4.01 3h5lB1 ARG 244 HB2 0.02 0.03 0.15 -0.04 1.90 2.05 3h5lB1 ARG 244 HB3 0.00 -0.04 0.05 -0.04 1.80 1.77 3h5lB1 ARG 244 HG2 -0.04 0.07 -0.00 -0.04 1.67 1.66 3h5lB1 ARG 244 HG3 0.00 -0.06 0.04 -0.04 1.67 1.61 3h5lB1 ARG 244 HD2 -0.01 -0.08 -0.16 -0.04 3.22 2.93 3h5lB1 ARG 244 HD3 -0.04 -0.06 -0.03 -0.04 3.22 3.05 3h5lB1 ALA 245 H 0.04 0.33 -0.39 -0.55 8.40 7.84 3h5lB1 ALA 245 HA 0.03 0.05 0.50 -0.75 4.34 4.16 3h5lB1 ALA 245 HB3 0.03 -0.02 0.07 -0.04 1.41 1.45 3h5lB1 ASP 246 H 0.06 0.33 -0.54 -0.55 8.40 7.70 3h5lB1 ASP 246 HA 0.05 0.08 0.49 -0.75 4.63 4.50 3h5lB1 ASP 246 HB2 0.05 0.00 -0.14 -0.04 2.71 2.59 3h5lB1 ASP 246 HB3 0.06 -0.01 0.08 -0.04 2.70 2.79 3h5lB1 PRO 247 HA 0.11 0.15 0.29 -0.51 4.44 4.48 3h5lB1 PRO 247 HB2 0.11 0.01 -0.01 -0.04 2.28 2.34 3h5lB1 PRO 247 HB3 0.09 -0.02 0.09 -0.04 2.02 2.14 3h5lB1 PRO 247 HG2 0.07 -0.04 0.07 -0.04 2.03 2.09 3h5lB1 PRO 247 HG3 0.06 0.04 0.07 -0.04 2.03 2.15 3h5lB1 PRO 247 HD2 0.05 0.03 -0.03 -0.04 3.68 3.70 3h5lB1 PRO 247 HD3 0.05 0.32 -0.16 -0.04 3.65 3.82 3h5lB1 PRO 248 HA 0.13 0.05 0.58 -0.51 4.44 4.70 3h5lB1 PRO 248 HB2 0.14 0.02 -0.09 -0.04 2.28 2.31 3h5lB1 PRO 248 HB3 0.12 -0.01 -0.11 -0.04 2.02 1.97 3h5lB1 PRO 248 HG2 0.16 -0.02 -0.29 -0.04 2.03 1.84 3h5lB1 PRO 248 HG3 0.11 -0.07 -0.05 -0.04 2.03 1.99 3h5lB1 PRO 248 HD2 0.16 0.02 0.05 -0.04 3.68 3.88 3h5lB1 PRO 248 HD3 0.12 0.28 0.14 -0.04 3.65 4.15 3h5lB1 ALA 249 H 0.20 0.29 0.26 -0.55 8.40 8.60 3h5lB1 ALA 249 HA 0.24 0.24 0.72 -0.75 4.34 4.79 3h5lB1 ALA 249 HB3 0.30 -0.05 0.17 -0.04 1.41 1.79 3h5lB1 VAL 250 H 0.19 0.28 0.06 -0.55 8.24 8.22 3h5lB1 VAL 250 HA 0.19 0.25 0.92 -0.75 4.13 4.73 3h5lB1 VAL 250 HB 0.04 -0.07 0.07 -0.04 2.12 2.13 3h5lB1 VAL 250 HG13 0.19 -0.02 -0.24 -0.04 0.97 0.85 3h5lB1 VAL 250 HG23 0.09 -0.01 -0.24 -0.04 0.95 0.75 3h5lB1 ILE 251 H 0.11 0.89 0.29 -0.55 8.25 9.00 3h5lB1 ILE 251 HA -0.00 0.16 0.97 -0.75 4.18 4.56 3h5lB1 ILE 251 HB -0.04 0.03 0.11 -0.04 1.89 1.94 3h5lB1 ILE 251 HG12 0.08 -0.01 -0.10 -0.04 1.49 1.42 3h5lB1 ILE 251 HG13 0.13 0.01 -0.42 -0.04 1.21 0.88 3h5lB1 ILE 251 HG23 -0.18 -0.03 -0.21 -0.04 0.93 0.47 3h5lB1 ILE 251 HD13 0.10 0.01 -0.14 -0.04 0.88 0.81 3h5lB1 VAL 252 H -0.11 0.78 0.35 -0.55 8.24 8.72 3h5lB1 VAL 252 HA -0.14 0.29 1.02 -0.75 4.13 4.55 3h5lB1 VAL 252 HB -0.18 -0.01 0.17 -0.04 2.12 2.07 3h5lB1 VAL 252 HG13 -0.17 -0.04 -0.25 -0.04 0.97 0.47 3h5lB1 VAL 252 HG23 -0.53 0.01 -0.15 -0.04 0.95 0.24 3h5lB1 VAL 253 H -0.24 0.67 0.30 -0.55 8.24 8.42 3h5lB1 VAL 253 HA -0.25 0.20 1.11 -0.75 4.13 4.43 3h5lB1 VAL 253 HB -0.45 -0.03 0.28 -0.04 2.12 1.88 3h5lB1 VAL 253 HG13 -0.28 0.01 0.01 -0.04 0.97 0.67 3h5lB1 VAL 253 HG23 -1.01 0.02 -0.12 -0.04 0.95 -0.19 3h5lB1 THR 254 H -0.11 0.61 0.31 -0.55 8.28 8.55 3h5lB1 THR 254 HA -0.05 0.13 0.87 -0.75 4.39 4.58 3h5lB1 THR 254 HB -0.07 -0.07 0.16 -0.04 4.32 4.30 3h5lB1 THR 254 HG23 -0.09 0.02 -0.16 -0.04 1.22 0.95 3h5lB1 HIS 255 H 0.06 0.25 0.16 -0.55 8.41 8.34 3h5lB1 HIS 255 HA -0.07 -0.06 0.76 -0.75 4.63 4.51 3h5lB1 HIS 255 HB2 -0.07 -0.05 0.03 -0.04 3.26 3.14 3h5lB1 HIS 255 HB3 0.06 0.12 0.01 -0.04 3.20 3.35 3h5lB1 HIS 255 HD2 0.17 0.11 -0.12 -0.04 6.97 7.08 3h5lB1 HIS 255 HE1 -2.28 0.04 0.08 -0.04 7.75 5.54 3h5lB1 PHE 256 H -0.99 -0.03 0.19 -0.55 8.34 6.96 3h5lB1 PHE 256 HA -0.14 0.39 0.61 -0.75 4.62 4.73 3h5lB1 PHE 256 HB2 0.15 -0.04 0.15 -0.04 3.15 3.36 3h5lB1 PHE 256 HB3 0.11 0.14 -0.04 -0.04 3.06 3.23 3h5lB1 PHE 256 HD2 0.16 0.08 -0.03 -0.04 7.28 7.44 3h5lB1 PHE 256 HE2 0.07 -0.05 0.02 -0.04 7.38 7.38 3h5lB1 PHE 256 HZ 0.07 -0.00 0.03 -0.04 7.32 7.37 3h5lB1 TYR 257 H -1.13 0.00 0.05 -0.55 8.29 6.66 3h5lB1 TYR 257 HA -0.09 0.15 0.40 -0.75 4.56 4.28 3h5lB1 TYR 257 HB2 -0.19 -0.07 0.15 -0.04 3.06 2.91 3h5lB1 TYR 257 HB3 -0.07 0.01 0.08 -0.04 2.98 2.97 3h5lB1 TYR 257 HD2 -0.32 -0.01 0.03 -0.04 7.15 6.81 3h5lB1 TYR 257 HE2 -0.19 0.04 0.03 -0.04 6.85 6.68 3h5lB1 PRO 258 HA 0.05 0.10 0.30 -0.51 4.44 4.39 3h5lB1 PRO 258 HB2 0.08 0.03 -0.16 -0.04 2.28 2.19 3h5lB1 PRO 258 HB3 -0.02 0.25 0.17 -0.04 2.02 2.38 3h5lB1 PRO 258 HG2 0.04 0.01 0.11 -0.04 2.03 2.14 3h5lB1 PRO 258 HG3 0.02 0.07 0.12 -0.04 2.03 2.21 3h5lB1 PRO 258 HD2 0.08 0.04 0.28 -0.04 3.68 4.04 3h5lB1 PRO 258 HD3 0.16 0.27 0.31 -0.04 3.65 4.35 3h5lB1 GLN 259 H 0.09 0.11 -0.09 -0.55 8.47 8.04 3h5lB1 GLN 259 HA 0.09 0.19 0.47 -0.75 4.36 4.36 3h5lB1 ASP 260 H 0.20 0.03 -0.32 -0.55 8.40 7.75 3h5lB1 ASP 260 HA 0.31 0.18 0.33 -0.75 4.63 4.69 3h5lB1 ASP 260 HB2 0.22 0.06 0.05 -0.04 2.71 3.00 3h5lB1 ASP 260 HB3 0.49 0.02 0.00 -0.04 2.70 3.17 3h5lB1 GLN 261 H 0.17 0.46 -0.17 -0.55 8.47 8.38 3h5lB1 GLN 261 HA 0.07 0.05 0.48 -0.75 4.36 4.22 3h5lB1 GLN 261 HB2 0.06 0.04 -0.02 -0.04 2.15 2.18 3h5lB1 GLN 261 HB3 -0.11 0.03 -0.08 -0.04 2.02 1.81 3h5lB1 GLN 261 HG2 -0.18 0.02 -0.04 -0.04 2.40 2.15 3h5lB1 GLN 261 HG3 -0.09 0.04 -0.16 -0.04 2.39 2.15 3h5lB1 GLN 261 HE21 -0.22 0.04 -0.06 -0.04 6.97 6.69 3h5lB1 GLN 261 HE22 -0.20 0.43 0.14 -0.04 7.69 8.01 3h5lB1 ALA 262 H 0.30 0.43 -0.26 -0.55 8.40 8.32 3h5lB1 ALA 262 HA -0.05 0.07 0.46 -0.75 4.34 4.07 3h5lB1 ALA 262 HB3 -0.08 0.03 0.10 -0.04 1.41 1.41 3h5lB1 LEU 263 H 0.22 0.43 -0.20 -0.55 8.37 8.27 3h5lB1 LEU 263 HA 0.11 0.08 0.38 -0.75 4.35 4.17 3h5lB1 LEU 263 HB2 0.18 0.04 0.07 -0.04 1.64 1.89 3h5lB1 LEU 263 HB3 0.45 0.09 0.12 -0.04 1.64 2.25 3h5lB1 LEU 263 HG 0.45 -0.10 -0.29 -0.04 1.64 1.66 3h5lB1 LEU 263 HD13 0.11 0.01 -0.01 -0.04 0.93 1.00 3h5lB1 LEU 263 HD23 0.09 0.01 -0.32 -0.04 0.89 0.64 3h5lB1 PHE 264 H 0.31 0.43 -0.28 -0.55 8.34 8.25 3h5lB1 PHE 264 HA -0.58 -0.07 0.33 -0.75 4.62 3.55 3h5lB1 PHE 264 HB2 -1.62 -0.06 0.07 -0.04 3.15 1.50 3h5lB1 PHE 264 HB3 -0.45 0.21 0.13 -0.04 3.06 2.91 3h5lB1 PHE 264 HD2 -1.22 -0.00 -0.14 -0.04 7.28 5.87 3h5lB1 PHE 264 HE2 -0.61 0.02 -0.12 -0.04 7.38 6.63 3h5lB1 PHE 264 HZ -0.41 0.06 -0.11 -0.04 7.32 6.82 3h5lB1 MET 265 H 0.09 0.41 -0.29 -0.55 8.47 8.13 3h5lB1 MET 265 HA -0.16 0.03 0.32 -0.75 4.52 3.95 3h5lB1 MET 265 HB2 0.03 0.01 0.08 -0.04 2.15 2.23 3h5lB1 MET 265 HB3 -0.01 0.11 -0.06 -0.04 2.03 2.03 3h5lB1 MET 265 HG2 0.24 0.02 -0.01 -0.04 2.63 2.83 3h5lB1 MET 265 HG3 0.28 0.01 -0.06 -0.04 2.56 2.75 3h5lB1 MET 265 HE3 -0.39 0.05 -0.00 -0.04 2.10 1.71 3h5lB1 ASN 266 H -0.02 0.47 -0.21 -0.55 8.53 8.22 3h5lB1 ASN 266 HA -0.04 0.07 0.38 -0.75 4.76 4.41 3h5lB1 ASN 266 HB2 0.00 -0.01 0.12 -0.04 2.88 2.96 3h5lB1 ASN 266 HB3 -0.02 -0.04 0.00 -0.04 2.79 2.69 3h5lB1 ASN 266 HD21 -0.05 0.30 -0.11 -0.04 7.03 7.13 3h5lB1 ASN 266 HD22 -0.01 -0.12 -0.10 -0.04 7.74 7.47 3h5lB1 GLN 267 H -0.05 0.57 -0.16 -0.55 8.47 8.29 3h5lB1 GLN 267 HA -0.05 0.06 0.55 -0.75 4.36 4.17 3h5lB1 GLN 267 HB2 -0.06 0.08 0.10 -0.04 2.15 2.24 3h5lB1 GLN 267 HB3 -0.02 -0.06 -0.06 -0.04 2.02 1.84 3h5lB1 GLN 267 HG2 0.03 0.03 -0.00 -0.04 2.40 2.42 3h5lB1 GLN 267 HG3 0.09 0.13 0.02 -0.04 2.39 2.58 3h5lB1 GLN 267 HE21 0.08 -0.19 0.05 -0.04 6.97 6.87 3h5lB1 GLN 267 HE22 0.05 0.12 0.00 -0.04 7.69 7.83 3h5lB1 PHE 268 H -0.29 0.68 -0.04 -0.55 8.34 8.14 3h5lB1 PHE 268 HA -0.38 0.00 0.34 -0.75 4.62 3.83 3h5lB1 PHE 268 HB2 -1.15 -0.04 0.06 -0.04 3.15 1.97 3h5lB1 PHE 268 HB3 -0.55 0.08 0.14 -0.04 3.06 2.69 3h5lB1 PHE 268 HD2 -0.53 0.01 -0.07 -0.04 7.28 6.65 3h5lB1 PHE 268 HE2 -1.10 0.02 -0.04 -0.04 7.38 6.22 3h5lB1 PHE 268 HZ -0.25 0.25 -0.00 -0.04 7.32 7.27 3h5lB1 MET 269 H -0.11 0.48 -0.30 -0.55 8.47 8.00 3h5lB1 MET 269 HA -0.29 0.07 0.24 -0.75 4.52 3.78 3h5lB1 MET 269 HB2 -0.05 0.07 0.09 -0.04 2.15 2.22 3h5lB1 MET 269 HB3 -0.03 -0.05 0.08 -0.04 2.03 1.99 3h5lB1 MET 269 HG2 -0.02 0.04 0.07 -0.04 2.63 2.68 3h5lB1 MET 269 HG3 0.02 -0.06 0.05 -0.04 2.56 2.53 3h5lB1 MET 269 HE3 0.22 -0.02 -0.01 -0.04 2.10 2.26 3h5lB1 THR 270 H -0.13 0.25 -0.50 -0.55 8.28 7.35 3h5lB1 THR 270 HA -0.07 0.03 0.62 -0.75 4.39 4.21 3h5lB1 THR 270 HB -0.05 -0.08 0.09 -0.04 4.32 4.23 3h5lB1 THR 270 HG23 -0.05 0.01 0.08 -0.04 1.22 1.22 3h5lB1 ASP 271 H -0.26 0.47 -0.40 -0.55 8.40 7.66 3h5lB1 ASP 271 HA -0.13 0.08 0.41 -0.75 4.63 4.24 3h5lB1 ASP 271 HB2 -0.08 0.08 -0.08 -0.04 2.71 2.58 3h5lB1 ASP 271 HB3 -0.12 -0.09 -0.01 -0.04 2.70 2.44 3h5lB1 PRO 272 HA -1.51 -0.02 0.45 -0.51 4.44 2.84 3h5lB1 PRO 272 HB2 -0.41 0.12 -0.07 -0.04 2.28 1.88 3h5lB1 PRO 272 HB3 -1.07 -0.08 -0.06 -0.04 2.02 0.77 3h5lB1 PRO 272 HG2 -0.02 0.08 0.08 -0.04 2.03 2.13 3h5lB1 PRO 272 HG3 -0.04 -0.02 0.05 -0.04 2.03 1.98 3h5lB1 PRO 272 HD2 -0.13 0.07 0.06 -0.04 3.68 3.64 3h5lB1 PRO 272 HD3 -0.24 0.16 -0.05 -0.04 3.65 3.48 3h5lB1 THR 273 H -0.41 0.01 0.13 -0.55 8.28 7.47 3h5lB1 THR 273 HA 0.04 0.15 0.64 -0.75 4.39 4.47 3h5lB1 THR 273 HB 0.16 0.02 -0.01 -0.04 4.32 4.45 3h5lB1 THR 273 HG23 0.06 0.03 -0.16 -0.04 1.22 1.10 3h5lB1 ASN 274 H 0.16 0.14 0.05 -0.55 8.53 8.33 3h5lB1 ASN 274 HA 0.32 0.13 0.41 -0.75 4.76 4.86 3h5lB1 ASN 274 HB2 0.13 0.03 0.11 -0.04 2.88 3.11 3h5lB1 ASN 274 HB3 0.14 -0.01 0.19 -0.04 2.79 3.07 3h5lB1 ASN 274 HD21 0.07 -0.02 0.03 -0.04 7.03 7.08 3h5lB1 ASN 274 HD22 0.08 -0.02 0.06 -0.04 7.74 7.82 3h5lB1 SER 275 H 0.66 0.39 0.08 -0.55 8.46 9.05 3h5lB1 SER 275 HA 0.35 0.28 0.79 -0.75 4.49 5.16 3h5lB1 SER 275 HB2 0.41 -0.09 -0.28 -0.04 3.95 3.95 3h5lB1 SER 275 HB3 0.27 -0.10 -0.49 -0.04 3.93 3.57 3h5lB1 LEU 276 H 0.36 0.63 0.33 -0.55 8.37 9.14 3h5lB1 LEU 276 HA 0.34 0.06 0.66 -0.75 4.35 4.66 3h5lB1 LEU 276 HB2 -0.26 0.05 0.15 -0.04 1.64 1.54 3h5lB1 LEU 276 HB3 -0.03 -0.04 0.21 -0.04 1.64 1.74 3h5lB1 LEU 276 HG 0.16 0.06 0.03 -0.04 1.64 1.84 3h5lB1 LEU 276 HD13 -1.07 -0.01 -0.07 -0.04 0.93 -0.26 3h5lB1 LEU 276 HD23 0.22 -0.04 -0.40 -0.04 0.89 0.63 3h5lB1 VAL 277 H 0.50 0.23 0.22 -0.55 8.24 8.64 3h5lB1 VAL 277 HA 0.10 0.26 1.04 -0.75 4.13 4.78 3h5lB1 VAL 277 HB 0.38 -0.00 0.13 -0.04 2.12 2.59 3h5lB1 VAL 277 HG13 -0.13 -0.03 -0.20 -0.04 0.97 0.57 3h5lB1 VAL 277 HG23 -0.22 0.05 -0.15 -0.04 0.95 0.59 3h5lB1 TYR 278 H 0.06 0.74 0.37 -0.55 8.29 8.92 3h5lB1 TYR 278 HA 0.04 0.25 0.93 -0.75 4.56 5.02 3h5lB1 TYR 278 HB2 0.15 0.04 -0.05 -0.04 3.06 3.16 3h5lB1 TYR 278 HB3 -0.38 -0.01 0.11 -0.04 2.98 2.66 3h5lB1 TYR 278 HD2 -0.13 -0.03 -0.23 -0.04 7.15 6.71 3h5lB1 TYR 278 HE2 -0.14 -0.06 -0.24 -0.04 6.85 6.37 3h5lB1 LEU 279 H -0.52 0.73 0.30 -0.55 8.37 8.33 3h5lB1 LEU 279 HA -0.43 0.17 1.00 -0.75 4.35 4.34 3h5lB1 LEU 279 HB2 -0.45 -0.00 0.09 -0.04 1.64 1.24 3h5lB1 LEU 279 HB3 -0.44 -0.07 0.00 -0.04 1.64 1.09 3h5lB1 LEU 279 HG -0.23 0.02 -0.28 -0.04 1.64 1.11 3h5lB1 LEU 279 HD13 -0.26 -0.00 -0.09 -0.04 0.93 0.53 3h5lB1 LEU 279 HD23 -0.44 0.03 -0.07 -0.04 0.89 0.36 3h5lB1 GLN 280 H -0.31 0.69 0.29 -0.55 8.47 8.59 3h5lB1 GLN 280 HA -0.36 0.03 0.62 -0.75 4.36 3.90 3h5lB1 GLN 280 HB2 -0.07 0.05 0.17 -0.04 2.15 2.26 3h5lB1 GLN 280 HB3 -0.03 0.04 0.13 -0.04 2.02 2.11 3h5lB1 GLN 280 HG2 -0.14 -0.00 0.01 -0.04 2.40 2.23 3h5lB1 GLN 280 HG3 0.02 -0.06 -0.25 -0.04 2.39 2.05 3h5lB1 GLN 280 HE21 -2.08 0.02 0.01 -0.04 6.97 4.88 3h5lB1 GLN 280 HE22 -0.56 -0.05 -0.01 -0.04 7.69 7.03 3h5lB1 TYR 281 H -0.14 0.22 0.28 -0.55 8.29 8.10 3h5lB1 TYR 281 HA -0.15 0.09 0.47 -0.75 4.56 4.22 3h5lB1 TYR 281 HB2 -0.14 -0.00 -0.02 -0.04 3.06 2.86 3h5lB1 TYR 281 HB3 -0.04 0.12 -0.02 -0.04 2.98 3.00 3h5lB1 TYR 281 HD2 -0.01 0.09 0.04 -0.04 7.15 7.22 3h5lB1 TYR 281 HE2 -0.02 -0.02 -0.02 -0.04 6.85 6.76 3h5lB1 GLY 282 H -0.02 0.66 0.36 -0.55 8.43 8.88 3h5lB1 GLY 282 HA2 -0.35 -0.05 0.39 -0.51 4.01 3.49 3h5lB1 GLY 282 HA3 -0.17 0.09 0.21 -0.51 4.01 3.63 3h5lB1 ALA 283 H -0.58 0.16 -0.47 -0.55 8.40 6.97 3h5lB1 ALA 283 HA -1.13 0.05 0.39 -0.75 4.34 2.89 3h5lB1 ALA 283 HB3 -0.77 0.05 -0.08 -0.04 1.41 0.57 3h5lB1 SER 284 H -0.77 0.44 -0.38 -0.55 8.46 7.20 3h5lB1 SER 284 HA -1.44 0.08 0.51 -0.75 4.49 2.89 3h5lB1 SER 284 HB2 -0.27 -0.04 0.10 -0.04 3.95 3.70 3h5lB1 SER 284 HB3 -0.54 -0.04 0.09 -0.04 3.93 3.39 3h5lB1 LEU 285 H -0.34 0.35 -0.40 -0.55 8.37 7.45 3h5lB1 LEU 285 HA -0.14 0.18 0.67 -0.75 4.35 4.31 3h5lB1 LEU 285 HB2 -0.14 0.03 0.16 -0.04 1.64 1.66 3h5lB1 LEU 285 HB3 -0.09 -0.13 0.08 -0.04 1.64 1.46 3h5lB1 LEU 285 HG -0.55 0.10 -0.06 -0.04 1.64 1.09 3h5lB1 LEU 285 HD13 -0.14 -0.02 0.04 -0.04 0.93 0.77 3h5lB1 LEU 285 HD23 -0.15 0.03 -0.11 -0.04 0.89 0.61 3h5lB1 ALA 286 H -0.04 0.21 0.16 -0.55 8.40 8.19 3h5lB1 ALA 286 HA -0.02 0.17 0.41 -0.75 4.34 4.15 3h5lB1 ALA 286 HB3 -0.02 0.04 0.08 -0.04 1.41 1.47 3h5lB1 ALA 287 H -0.02 0.03 -0.27 -0.55 8.40 7.60 3h5lB1 ALA 287 HA -0.01 0.11 0.33 -0.75 4.34 4.02 3h5lB1 ALA 287 HB3 0.00 -0.00 0.04 -0.04 1.41 1.41 3h5lB1 PHE 288 H 0.09 0.24 -0.25 -0.55 8.34 7.87 3h5lB1 PHE 288 HA -0.04 0.07 0.49 -0.75 4.62 4.38 3h5lB1 PHE 288 HB2 -0.11 -0.10 -0.04 -0.04 3.15 2.86 3h5lB1 PHE 288 HB3 -0.14 0.23 0.16 -0.04 3.06 3.27 3h5lB1 PHE 288 HD2 -0.07 0.09 -0.09 -0.04 7.28 7.17 3h5lB1 PHE 288 HE2 -0.02 0.11 -0.34 -0.04 7.38 7.08 3h5lB1 PHE 288 HZ -0.01 0.11 -0.11 -0.04 7.32 7.27 3h5lB1 ARG 289 H 0.07 0.38 -0.03 -0.55 8.46 8.33 3h5lB1 ARG 289 HA -0.31 0.02 0.38 -0.75 4.34 3.68 3h5lB1 ARG 289 HB2 -0.02 -0.03 0.11 -0.04 1.90 1.92 3h5lB1 ARG 289 HB3 -0.05 0.22 0.09 -0.04 1.80 2.02 3h5lB1 ARG 289 HG2 0.10 -0.05 -0.02 -0.04 1.67 1.65 3h5lB1 ARG 289 HG3 0.17 0.03 -0.04 -0.04 1.67 1.79 3h5lB1 ARG 289 HD2 -0.02 0.11 -0.10 -0.04 3.22 3.16 3h5lB1 ARG 289 HD3 0.05 -0.03 -0.09 -0.04 3.22 3.11 3h5lB1 ASP 290 H -0.07 0.57 -0.21 -0.55 8.40 8.14 3h5lB1 ASP 290 HA -0.06 0.06 0.37 -0.75 4.63 4.24 3h5lB1 ASP 290 HB2 -0.04 0.01 0.07 -0.04 2.71 2.71 3h5lB1 ASP 290 HB3 -0.04 -0.03 0.02 -0.04 2.70 2.61 3h5lB1 ILE 291 H -0.13 0.26 -0.32 -0.55 8.25 7.51 3h5lB1 ILE 291 HA -0.07 0.10 0.52 -0.75 4.18 3.98 3h5lB1 ILE 291 HB -0.09 0.05 0.17 -0.04 1.89 1.97 3h5lB1 ILE 291 HG12 -0.02 -0.01 -0.01 -0.04 1.49 1.41 3h5lB1 ILE 291 HG13 -0.04 0.02 0.01 -0.04 1.21 1.16 3h5lB1 ILE 291 HG23 -0.03 -0.01 -0.13 -0.04 0.93 0.72 3h5lB1 ILE 291 HD13 0.01 -0.03 0.02 -0.04 0.88 0.84 3h5lB1 ALA 292 H -0.38 0.57 0.07 -0.55 8.40 8.12 3h5lB1 ALA 292 HA -0.17 0.10 0.49 -0.75 4.34 4.01 3h5lB1 ALA 292 HB3 -0.60 -0.03 -0.06 -0.04 1.41 0.69 3h5lB1 GLY 293 H -0.16 0.40 -0.35 -0.55 8.43 7.77 3h5lB1 GLY 293 HA2 -0.07 0.12 0.30 -0.51 4.01 3.84 3h5lB1 GLY 293 HA3 -0.06 0.00 0.40 -0.51 4.01 3.84 3h5lB1 ASP 294 H -0.02 0.18 0.21 -0.55 8.40 8.22 3h5lB1 ASP 294 HA 0.01 -0.02 0.42 -0.75 4.63 4.29 3h5lB1 ASP 294 HB2 0.01 0.05 0.15 -0.04 2.71 2.87 3h5lB1 ASP 294 HB3 0.04 0.07 0.09 -0.04 2.70 2.86 3h5lB1 ASN 295 H -0.01 0.39 -0.23 -0.55 8.53 8.14 3h5lB1 ASN 295 HA 0.10 0.12 0.46 -0.75 4.76 4.68 3h5lB1 ASN 295 HB2 -0.04 0.17 0.01 -0.04 2.88 2.98 3h5lB1 ASN 295 HB3 -0.00 -0.02 -0.03 -0.04 2.79 2.69 3h5lB1 ASN 295 HD21 -0.02 -0.00 0.01 -0.04 7.03 6.97 3h5lB1 ASN 295 HD22 -0.04 -0.03 -0.01 -0.04 7.74 7.62 3h5lB1 SER 296 H -0.02 0.54 -0.60 -0.55 8.46 7.83 3h5lB1 SER 296 HA 0.18 0.06 0.51 -0.75 4.49 4.48 3h5lB1 SER 296 HB2 0.23 -0.09 -0.02 -0.04 3.95 4.03 3h5lB1 SER 296 HB3 -0.26 -0.08 -0.05 -0.04 3.93 3.50 3h5lB1 VAL 297 H 0.13 0.37 -0.37 -0.55 8.24 7.83 3h5lB1 VAL 297 HA 0.13 -0.07 0.12 -0.75 4.13 3.55 3h5lB1 VAL 297 HB 0.12 0.14 0.12 -0.04 2.12 2.46 3h5lB1 VAL 297 HG13 0.08 0.00 -0.12 -0.04 0.97 0.89 3h5lB1 VAL 297 HG23 0.05 -0.05 -0.19 -0.04 0.95 0.71 3h5lB1 GLY 298 H 0.14 0.53 0.32 -0.55 8.43 8.86 3h5lB1 GLY 298 HA2 -0.04 0.03 0.38 -0.51 4.01 3.87 3h5lB1 GLY 298 HA3 -0.09 0.08 0.82 -0.51 4.01 4.31 3h5lB1 VAL 299 H 0.32 0.42 -0.04 -0.55 8.24 8.39 3h5lB1 VAL 299 HA 0.39 0.09 0.51 -0.75 4.13 4.36 3h5lB1 VAL 299 HB 0.29 0.07 0.16 -0.04 2.12 2.61 3h5lB1 VAL 299 HG13 0.02 -0.06 -0.13 -0.04 0.97 0.76 3h5lB1 VAL 299 HG23 0.32 0.00 -0.04 -0.04 0.95 1.19 3h5lB1 THR 300 H 0.23 0.51 0.45 -0.55 8.28 8.93 3h5lB1 THR 300 HA 0.10 0.32 1.22 -0.75 4.39 5.27 3h5lB1 THR 300 HB 0.25 -0.01 0.18 -0.04 4.32 4.70 3h5lB1 THR 300 HG23 0.42 0.03 -0.00 -0.04 1.22 1.62 3h5lB1 TYR 301 H -0.20 0.58 0.38 -0.55 8.29 8.50 3h5lB1 TYR 301 HA -0.45 0.11 0.56 -0.75 4.56 4.03 3h5lB1 TYR 301 HB2 -0.26 -0.15 0.19 -0.04 3.06 2.79 3h5lB1 TYR 301 HB3 -0.32 0.10 -0.05 -0.04 2.98 2.67 3h5lB1 TYR 301 HD2 -0.09 0.03 -0.34 -0.04 7.15 6.71 3h5lB1 TYR 301 HE2 -0.01 0.02 -0.14 -0.04 6.85 6.67 3h5lB1 ALA 302 H 0.10 0.16 0.27 -0.55 8.40 8.39 3h5lB1 ALA 302 HA -0.21 0.31 0.98 -0.75 4.34 4.66 3h5lB1 ALA 302 HB3 -0.80 0.01 -0.20 -0.04 1.41 0.37 3h5lB1 THR 303 H 0.01 0.78 0.30 -0.55 8.28 8.82 3h5lB1 THR 303 HA 0.34 0.05 0.66 -0.75 4.39 4.69 3h5lB1 THR 303 HB 0.15 0.01 -0.01 -0.04 4.32 4.44 3h5lB1 THR 303 HG23 0.07 0.02 -0.14 -0.04 1.22 1.12 3h5lB1 VAL 304 H -0.15 0.11 0.10 -0.55 8.24 7.75 3h5lB1 VAL 304 HA -0.39 0.15 0.69 -0.75 4.13 3.82 3h5lB1 VAL 304 HB -0.36 0.07 0.09 -0.04 2.12 1.88 3h5lB1 VAL 304 HG13 -1.40 -0.01 -0.17 -0.04 0.97 -0.65 3h5lB1 VAL 304 HG23 -0.25 0.01 -0.07 -0.04 0.95 0.60 3h5lB1 LEU 305 H -0.01 0.04 -0.17 -0.55 8.37 7.68 3h5lB1 LEU 305 HA -0.01 0.28 0.56 -0.75 4.35 4.43 3h5lB1 LEU 305 HB2 -0.01 0.08 -0.01 -0.04 1.64 1.66 3h5lB1 LEU 305 HB3 0.03 -0.13 0.09 -0.04 1.64 1.58 3h5lB1 LEU 305 HG 0.04 0.10 -0.01 -0.04 1.64 1.73 3h5lB1 LEU 305 HD13 0.16 0.01 -0.05 -0.04 0.93 1.01 3h5lB1 LEU 305 HD23 0.08 -0.01 -0.39 -0.04 0.89 0.53 3h5lB1 GLY 306 H -0.01 0.47 0.15 -0.55 8.43 8.49 3h5lB1 GLY 306 HA2 0.03 0.07 0.53 -0.51 4.01 4.13 3h5lB1 GLY 306 HA3 0.03 0.03 0.28 -0.51 4.01 3.84 3h5lB1 THR 307 H 0.02 0.06 0.07 -0.55 8.28 7.88 3h5lB1 THR 307 HA -0.07 0.06 0.39 -0.75 4.39 4.01 3h5lB1 THR 307 HB 0.06 -0.03 0.06 -0.04 4.32 4.37 3h5lB1 THR 307 HG23 0.12 0.05 -0.02 -0.04 1.22 1.33 3h5lB1 LEU 308 H -0.08 0.48 0.37 -0.55 8.37 8.59 3h5lB1 LEU 308 HA -0.05 0.16 0.58 -0.75 4.35 4.30 3h5lB1 LEU 308 HB2 -0.12 -0.06 0.15 -0.04 1.64 1.57 3h5lB1 LEU 308 HB3 -0.12 -0.12 0.15 -0.04 1.64 1.51 3h5lB1 LEU 308 HG -0.24 0.14 -0.01 -0.04 1.64 1.49 3h5lB1 LEU 308 HD13 -0.59 -0.00 -0.10 -0.04 0.93 0.20 3h5lB1 LEU 308 HD23 -0.46 0.02 -0.03 -0.04 0.89 0.37 3h5lB1 GLN 309 H 0.05 0.25 0.10 -0.55 8.47 8.33 3h5lB1 GLN 309 HA 0.05 0.17 0.82 -0.75 4.36 4.65 3h5lB1 GLN 309 HB2 0.07 0.07 0.10 -0.04 2.15 2.35 3h5lB1 GLN 309 HB3 0.06 0.01 0.18 -0.04 2.02 2.22 3h5lB1 GLN 309 HG2 0.06 0.01 -0.10 -0.04 2.40 2.32 3h5lB1 GLN 309 HG3 0.05 0.03 -0.37 -0.04 2.39 2.07 3h5lB1 GLN 309 HE21 0.09 0.04 -0.03 -0.04 6.97 7.02 3h5lB1 GLN 309 HE22 0.07 0.03 -0.08 -0.04 7.69 7.67 3h5lB1 ASP 310 H 0.06 -0.00 -0.16 -0.55 8.40 7.75 3h5lB1 ASP 310 HA 0.06 0.32 0.77 -0.75 4.63 5.03 3h5lB1 ASP 310 HB2 0.07 -0.05 0.19 -0.04 2.71 2.88 3h5lB1 ASP 310 HB3 0.15 0.19 0.10 -0.04 2.70 3.10 3h5lB1 GLU 311 H 0.04 0.23 0.11 -0.55 8.60 8.43 3h5lB1 GLU 311 HA 0.03 0.00 0.32 -0.75 4.29 3.89 3h5lB1 GLU 311 HB2 0.02 0.00 0.12 -0.04 2.09 2.19 3h5lB1 GLU 311 HB3 0.02 0.00 -0.00 -0.04 1.99 1.97 3h5lB1 GLU 311 HG2 0.02 0.05 0.03 -0.04 2.34 2.40 3h5lB1 GLU 311 HG3 0.03 -0.02 0.07 -0.04 2.34 2.38 3h5lB1 MET 312 H 0.03 0.13 -0.16 -0.55 8.47 7.93 3h5lB1 MET 312 HA 0.03 0.00 0.35 -0.75 4.52 4.15 3h5lB1 MET 312 HB2 -0.01 0.00 -0.02 -0.04 2.15 2.08 3h5lB1 MET 312 HB3 -0.01 0.00 -0.12 -0.04 2.03 1.86 3h5lB1 MET 312 HG2 0.01 0.06 -0.03 -0.04 2.63 2.63 3h5lB1 MET 312 HG3 0.01 -0.09 -0.02 -0.04 2.56 2.42 3h5lB1 MET 312 HE3 -0.08 0.07 -0.26 -0.04 2.10 1.78 3h5lB1 GLY 313 H 0.02 0.04 -0.32 -0.55 8.43 7.63 3h5lB1 GLY 313 HA2 0.04 0.01 0.48 -0.51 4.01 4.03 3h5lB1 GLY 313 HA3 0.02 0.31 0.28 -0.51 4.01 4.11 3h5lB1 ASP 314 H 0.05 0.53 -0.22 -0.55 8.40 8.21 3h5lB1 ASP 314 HA 0.05 0.04 0.37 -0.75 4.63 4.34 3h5lB1 ASP 314 HB2 0.04 0.03 0.05 -0.04 2.71 2.79 3h5lB1 ASP 314 HB3 0.03 -0.03 -0.03 -0.04 2.70 2.63 3h5lB1 ALA 315 H 0.05 0.44 -0.22 -0.55 8.40 8.12 3h5lB1 ALA 315 HA 0.03 0.03 0.43 -0.75 4.34 4.08 3h5lB1 ALA 315 HB3 0.05 0.03 0.08 -0.04 1.41 1.53 3h5lB1 PHE 316 H 0.16 0.46 -0.18 -0.55 8.34 8.23 3h5lB1 PHE 316 HA -0.05 0.06 0.50 -0.75 4.62 4.37 3h5lB1 PHE 316 HB2 -0.12 0.00 0.12 -0.04 3.15 3.11 3h5lB1 PHE 316 HB3 -0.08 0.15 0.20 -0.04 3.06 3.29 3h5lB1 PHE 316 HD2 -0.44 0.06 -0.06 -0.04 7.28 6.80 3h5lB1 PHE 316 HE2 -0.61 -0.00 -0.07 -0.04 7.38 6.67 3h5lB1 PHE 316 HZ -0.30 -0.07 -0.31 -0.04 7.32 6.60 3h5lB1 ALA 317 H 0.09 0.59 -0.08 -0.55 8.40 8.46 3h5lB1 ALA 317 HA -0.21 -0.07 0.37 -0.75 4.34 3.68 3h5lB1 ALA 317 HB3 0.04 0.03 0.09 -0.04 1.41 1.54 3h5lB1 LYS 318 H -0.02 0.64 -0.16 -0.55 8.42 8.33 3h5lB1 LYS 318 HA -0.02 -0.00 0.34 -0.75 4.32 3.89 3h5lB1 LYS 318 HB2 0.00 0.05 0.11 -0.04 1.87 1.99 3h5lB1 LYS 318 HB3 -0.01 0.09 0.14 -0.04 1.79 1.97 3h5lB1 LYS 318 HG2 -0.02 -0.02 -0.17 -0.04 1.46 1.20 3h5lB1 LYS 318 HG3 -0.01 -0.03 0.01 -0.04 1.46 1.39 3h5lB1 LYS 318 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 3h5lB1 LYS 318 HD3 -0.00 0.02 -0.04 -0.04 1.68 1.62 3h5lB1 LYS 318 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 3h5lB1 LYS 318 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.90 3h5lB1 ALA 319 H -0.09 0.51 -0.18 -0.55 8.40 8.10 3h5lB1 ALA 319 HA -0.07 0.04 0.46 -0.75 4.34 4.01 3h5lB1 ALA 319 HB3 -0.05 0.02 0.10 -0.04 1.41 1.43 3h5lB1 TYR 320 H -0.25 0.67 -0.10 -0.55 8.29 8.06 3h5lB1 TYR 320 HA -0.17 0.03 0.40 -0.75 4.56 4.06 3h5lB1 TYR 320 HB2 -0.99 0.10 0.06 -0.04 3.06 2.19 3h5lB1 TYR 320 HB3 -0.35 0.05 0.09 -0.04 2.98 2.73 3h5lB1 TYR 320 HD2 -0.01 0.08 -0.22 -0.04 7.15 6.95 3h5lB1 TYR 320 HE2 0.10 -0.07 -0.25 -0.04 6.85 6.58 3h5lB1 LYS 321 H -0.01 0.62 -0.18 -0.55 8.42 8.30 3h5lB1 LYS 321 HA 0.04 0.06 0.26 -0.75 4.32 3.93 3h5lB1 LYS 321 HB2 -0.00 0.12 0.06 -0.04 1.87 2.01 3h5lB1 LYS 321 HB3 0.01 -0.11 -0.12 -0.04 1.79 1.53 3h5lB1 LYS 321 HG2 0.06 0.11 0.06 -0.04 1.46 1.65 3h5lB1 LYS 321 HG3 0.03 -0.03 -0.02 -0.04 1.46 1.40 3h5lB1 LYS 321 HD2 0.06 -0.06 0.02 -0.04 1.69 1.67 3h5lB1 LYS 321 HD3 0.16 -0.06 -0.12 -0.04 1.68 1.61 3h5lB1 LYS 321 HE2 0.07 -0.19 -0.01 -0.04 2.99 2.83 3h5lB1 LYS 321 HE3 0.05 -0.02 0.03 -0.04 2.99 3.02 3h5lB1 GLU 322 H -0.09 0.51 -0.22 -0.55 8.60 8.25 3h5lB1 GLU 322 HA -0.08 -0.00 0.49 -0.75 4.29 3.95 3h5lB1 GLU 322 HB2 -0.06 0.03 0.12 -0.04 2.09 2.13 3h5lB1 GLU 322 HB3 -0.11 0.10 0.12 -0.04 1.99 2.06 3h5lB1 GLU 322 HG2 -0.09 0.02 -0.15 -0.04 2.34 2.07 3h5lB1 GLU 322 HG3 -0.06 -0.05 0.07 -0.04 2.34 2.26 3h5lB1 ARG 323 H -0.33 0.39 -0.24 -0.55 8.46 7.73 3h5lB1 ARG 323 HA -0.34 0.07 0.61 -0.75 4.34 3.93 3h5lB1 ARG 323 HB2 -1.08 0.10 0.17 -0.04 1.90 1.04 3h5lB1 ARG 323 HB3 -1.63 -0.07 -0.04 -0.04 1.80 0.02 3h5lB1 ARG 323 HG2 -0.32 -0.03 0.03 -0.04 1.67 1.30 3h5lB1 ARG 323 HG3 -0.29 0.05 0.03 -0.04 1.67 1.42 3h5lB1 ARG 323 HD2 -0.26 -0.00 -0.04 -0.04 3.22 2.88 3h5lB1 ARG 323 HD3 -0.36 -0.04 -0.01 -0.04 3.22 2.76 3h5lB1 TYR 324 H -0.31 0.37 -0.05 -0.55 8.29 7.75 3h5lB1 TYR 324 HA -0.13 0.19 0.79 -0.75 4.56 4.67 3h5lB1 TYR 324 HB2 -0.40 0.06 -0.01 -0.04 3.06 2.66 3h5lB1 TYR 324 HB3 -0.19 -0.12 0.08 -0.04 2.98 2.70 3h5lB1 TYR 324 HD2 -1.00 0.03 -0.06 -0.04 7.15 6.08 3h5lB1 TYR 324 HE2 -0.24 0.00 -0.07 -0.04 6.85 6.51 3h5lB1 GLY 325 H -0.04 0.49 0.04 -0.55 8.43 8.37 3h5lB1 GLY 325 HA2 -0.01 0.08 0.36 -0.51 4.01 3.94 3h5lB1 GLY 325 HA3 0.02 0.10 0.66 -0.51 4.01 4.28 3h5lB1 ASP 326 H 0.01 0.17 0.17 -0.55 8.40 8.21 3h5lB1 ASP 326 HA 0.03 0.10 0.26 -0.75 4.63 4.27 3h5lB1 ASP 326 HB2 0.01 -0.02 0.13 -0.04 2.71 2.80 3h5lB1 ASP 326 HB3 0.02 0.03 0.10 -0.04 2.70 2.81 3h5lB1 LEU 327 H 0.03 0.02 -0.30 -0.55 8.37 7.57 3h5lB1 LEU 327 HA 0.03 0.15 0.65 -0.75 4.35 4.43 3h5lB1 LEU 327 HB2 0.02 0.02 -0.04 -0.04 1.64 1.61 3h5lB1 LEU 327 HB3 0.02 -0.03 0.09 -0.04 1.64 1.68 3h5lB1 LEU 327 HG 0.01 -0.06 0.01 -0.04 1.64 1.56 3h5lB1 LEU 327 HD13 0.00 0.00 0.00 -0.04 0.93 0.90 3h5lB1 LEU 327 HD23 0.01 0.02 -0.07 -0.04 0.89 0.81 3h5lB1 SER 328 H 0.08 0.46 -0.33 -0.55 8.46 8.13 3h5lB1 SER 328 HA 0.07 0.01 0.43 -0.75 4.49 4.25 3h5lB1 SER 328 HB2 0.23 -0.14 -0.01 -0.04 3.95 3.98 3h5lB1 SER 328 HB3 0.10 0.21 -0.09 -0.04 3.93 4.11 3h5lB1 SER 329 H 0.14 0.14 0.10 -0.55 8.46 8.29 3h5lB1 SER 329 HA 0.05 0.31 0.96 -0.75 4.49 5.06 3h5lB1 SER 329 HB2 0.02 0.15 0.04 -0.04 3.95 4.12 3h5lB1 SER 329 HB3 0.01 -0.00 0.22 -0.04 3.93 4.12 3h5lB1 THR 330 H -0.01 0.40 0.05 -0.55 8.28 8.18 3h5lB1 THR 330 HA -0.58 0.06 0.55 -0.75 4.39 3.67 3h5lB1 THR 330 HB 0.10 0.00 0.01 -0.04 4.32 4.40 3h5lB1 THR 330 HG23 -0.17 0.04 0.01 -0.04 1.22 1.06 3h5lB1 ALA 331 H 0.02 0.12 -0.19 -0.55 8.40 7.80 3h5lB1 ALA 331 HA 0.06 0.09 0.42 -0.75 4.34 4.15 3h5lB1 ALA 331 HB3 0.07 0.02 0.06 -0.04 1.41 1.53 3h5lB1 SER 332 H 0.04 0.10 -0.23 -0.55 8.46 7.82 3h5lB1 SER 332 HA 0.26 0.17 0.81 -0.75 4.49 4.97 3h5lB1 SER 332 HB2 -0.06 0.06 0.15 -0.04 3.95 4.05 3h5lB1 SER 332 HB3 -0.32 0.00 0.02 -0.04 3.93 3.59 3h5lB1 GLY 333 H -0.03 0.57 0.07 -0.55 8.43 8.49 3h5lB1 GLY 333 HA2 0.25 0.13 0.31 -0.51 4.01 4.19 3h5lB1 GLY 333 HA3 -0.14 0.09 0.32 -0.51 4.01 3.77 3h5lB1 CYS 334 H 0.05 0.53 -0.36 -0.55 8.50 8.17 3h5lB1 CYS 334 HA -0.19 0.04 0.23 -0.75 4.58 3.90 3h5lB1 CYS 334 HB2 -0.38 -0.06 -0.03 -0.04 2.97 2.47 3h5lB1 CYS 334 HB3 -0.16 0.04 0.04 -0.04 2.97 2.84 3h5lB1 GLN 335 H 0.22 0.37 -0.53 -0.55 8.47 7.98 3h5lB1 GLN 335 HA 0.26 0.11 0.34 -0.75 4.36 4.31 3h5lB1 GLN 335 HB2 0.30 0.03 0.19 -0.04 2.15 2.63 3h5lB1 GLN 335 HB3 0.31 -0.03 0.02 -0.04 2.02 2.28 3h5lB1 GLN 335 HG2 0.19 0.01 -0.00 -0.04 2.40 2.56 3h5lB1 GLN 335 HG3 0.22 0.11 0.06 -0.04 2.39 2.74 3h5lB1 GLN 335 HE21 0.33 -0.13 0.04 -0.04 6.97 7.17 3h5lB1 GLN 335 HE22 0.23 0.34 0.17 -0.04 7.69 8.39 3h5lB1 THR 336 H 0.26 0.19 -0.00 -0.55 8.28 8.18 3h5lB1 THR 336 HA -0.02 0.09 0.36 -0.75 4.39 4.07 3h5lB1 THR 336 HB 0.11 0.04 -0.07 -0.04 4.32 4.37 3h5lB1 THR 336 HG23 0.04 -0.00 -0.24 -0.04 1.22 0.98 3h5lB1 TYR 337 H 0.32 0.31 -0.38 -0.55 8.29 7.98 3h5lB1 TYR 337 HA 0.19 0.09 0.32 -0.75 4.56 4.41 3h5lB1 TYR 337 HB2 0.34 0.06 0.08 -0.04 3.06 3.50 3h5lB1 TYR 337 HB3 0.06 0.00 0.04 -0.04 2.98 3.04 3h5lB1 TYR 337 HD2 0.15 0.04 -0.09 -0.04 7.15 7.20 3h5lB1 TYR 337 HE2 0.15 0.01 -0.11 -0.04 6.85 6.85 3h5lB1 SER 338 H 0.18 0.47 -0.25 -0.55 8.46 8.32 3h5lB1 SER 338 HA 0.21 0.00 0.36 -0.75 4.49 4.31 3h5lB1 SER 338 HB2 0.06 0.14 0.15 -0.04 3.95 4.25 3h5lB1 SER 338 HB3 0.16 -0.02 0.01 -0.04 3.93 4.04 3h5lB1 ALA 339 H -0.24 0.47 -0.18 -0.55 8.40 7.90 3h5lB1 ALA 339 HA -0.31 0.04 0.33 -0.75 4.34 3.65 3h5lB1 ALA 339 HB3 -0.93 0.00 0.01 -0.04 1.41 0.45 3h5lB1 LEU 340 H -0.11 0.55 -0.21 -0.55 8.37 8.05 3h5lB1 LEU 340 HA -0.08 0.01 0.34 -0.75 4.35 3.86 3h5lB1 LEU 340 HB2 -0.08 -0.02 0.04 -0.04 1.64 1.54 3h5lB1 LEU 340 HB3 -0.11 0.08 0.07 -0.04 1.64 1.64 3h5lB1 LEU 340 HG -0.19 0.02 -0.27 -0.04 1.64 1.16 3h5lB1 LEU 340 HD13 -0.07 -0.02 -0.06 -0.04 0.93 0.74 3h5lB1 LEU 340 HD23 -0.08 -0.02 -0.10 -0.04 0.89 0.66 3h5lB1 TYR 341 H -0.07 0.47 -0.20 -0.55 8.29 7.94 3h5lB1 TYR 341 HA -0.26 0.03 0.46 -0.75 4.56 4.04 3h5lB1 TYR 341 HB2 -0.25 0.09 0.15 -0.04 3.06 3.01 3h5lB1 TYR 341 HB3 -0.76 -0.00 -0.08 -0.04 2.98 2.11 3h5lB1 TYR 341 HD2 -0.52 0.07 -0.01 -0.04 7.15 6.64 3h5lB1 TYR 341 HE2 -0.20 -0.00 -0.02 -0.04 6.85 6.58 3h5lB1 ALA 342 H -0.23 0.58 -0.15 -0.55 8.40 8.06 3h5lB1 ALA 342 HA -0.49 0.01 0.34 -0.75 4.34 3.45 3h5lB1 ALA 342 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 3h5lB1 TYR 343 H -0.02 0.64 -0.13 -0.55 8.29 8.24 3h5lB1 TYR 343 HA -0.14 0.00 0.37 -0.75 4.56 4.04 3h5lB1 TYR 343 HB2 -0.13 -0.01 0.02 -0.04 3.06 2.89 3h5lB1 TYR 343 HB3 -0.15 0.09 0.09 -0.04 2.98 2.97 3h5lB1 TYR 343 HD2 -0.11 0.03 -0.17 -0.04 7.15 6.85 3h5lB1 TYR 343 HE2 -0.05 0.02 -0.10 -0.04 6.85 6.68 3h5lB1 SER 344 H -0.10 0.63 -0.25 -0.55 8.46 8.19 3h5lB1 SER 344 HA -0.16 -0.03 0.29 -0.75 4.49 3.83 3h5lB1 SER 344 HB2 -0.16 -0.04 -0.01 -0.04 3.95 3.71 3h5lB1 SER 344 HB3 -0.17 0.03 0.05 -0.04 3.93 3.80 3h5lB1 ILE 345 H -0.21 0.46 -0.25 -0.55 8.25 7.70 3h5lB1 ILE 345 HA -0.11 0.04 0.51 -0.75 4.18 3.86 3h5lB1 ILE 345 HB -0.17 0.12 0.13 -0.04 1.89 1.92 3h5lB1 ILE 345 HG12 -0.06 -0.03 -0.00 -0.04 1.49 1.35 3h5lB1 ILE 345 HG13 -0.16 0.09 0.01 -0.04 1.21 1.10 3h5lB1 ILE 345 HG23 -0.04 -0.01 -0.11 -0.04 0.93 0.72 3h5lB1 ILE 345 HD13 -0.29 -0.03 -0.09 -0.04 0.88 0.43 3h5lB1 ALA 346 H -0.20 0.54 -0.06 -0.55 8.40 8.14 3h5lB1 ALA 346 HA -0.12 0.01 0.37 -0.75 4.34 3.85 3h5lB1 ALA 346 HB3 -0.20 0.04 0.01 -0.04 1.41 1.22 3h5lB1 ALA 347 H -0.48 0.81 -0.08 -0.55 8.40 8.10 3h5lB1 ALA 347 HA -0.25 0.03 0.30 -0.75 4.34 3.67 3h5lB1 ALA 347 HB3 -0.48 -0.01 -0.05 -0.04 1.41 0.82 3h5lB1 ALA 348 H -0.17 0.47 -0.28 -0.55 8.40 7.87 3h5lB1 ALA 348 HA -0.07 0.00 0.35 -0.75 4.34 3.86 3h5lB1 ALA 348 HB3 -0.07 0.01 0.13 -0.04 1.41 1.44 3h5lB1 LEU 349 H -0.09 0.62 -0.07 -0.55 8.37 8.28 3h5lB1 LEU 349 HA -0.04 -0.02 0.39 -0.75 4.35 3.92 3h5lB1 LEU 349 HB2 -0.06 0.12 0.15 -0.04 1.64 1.80 3h5lB1 LEU 349 HB3 -0.03 -0.06 0.03 -0.04 1.64 1.54 3h5lB1 LEU 349 HG -0.05 0.08 0.08 -0.04 1.64 1.71 3h5lB1 LEU 349 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.78 3h5lB1 LEU 349 HD23 -0.02 -0.03 0.02 -0.04 0.89 0.82 3h5lB1 ALA 350 H -0.08 0.40 -0.42 -0.55 8.40 7.75 3h5lB1 ALA 350 HA -0.04 0.04 0.44 -0.75 4.34 4.02 3h5lB1 ALA 350 HB3 -0.07 0.00 -0.08 -0.04 1.41 1.23 3h5lB1 GLY 351 H -0.05 0.49 -0.42 -0.55 8.43 7.90 3h5lB1 GLY 351 HA2 -0.03 -0.02 0.30 -0.51 4.01 3.75 3h5lB1 GLY 351 HA3 -0.03 0.04 0.73 -0.51 4.01 4.25 3h5lB1 GLY 352 H -0.06 0.35 -0.10 -0.55 8.43 8.07 3h5lB1 GLY 352 HA2 -0.05 -0.06 0.13 -0.51 4.01 3.52 3h5lB1 GLY 352 HA3 -0.02 0.18 0.75 -0.51 4.01 4.41 3h5lB1 PRO 353 HA 0.03 0.03 0.56 -0.51 4.44 4.54 3h5lB1 PRO 353 HB2 0.10 0.14 -0.03 -0.04 2.28 2.44 3h5lB1 PRO 353 HB3 0.18 -0.05 0.05 -0.04 2.02 2.16 3h5lB1 PRO 353 HG2 0.03 0.06 -0.01 -0.04 2.03 2.07 3h5lB1 PRO 353 HG3 0.06 -0.03 0.02 -0.04 2.03 2.04 3h5lB1 PRO 353 HD2 -0.00 0.16 0.15 -0.04 3.68 3.95 3h5lB1 PRO 353 HD3 -0.01 0.06 0.07 -0.04 3.65 3.73 3h5lB1 GLY 354 H 0.07 0.09 0.11 -0.55 8.43 8.15 3h5lB1 GLY 354 HA2 0.03 0.09 0.82 -0.51 4.01 4.44 3h5lB1 GLY 354 HA3 0.05 0.00 0.37 -0.51 4.01 3.93 3h5lB1 ALA 355 H 0.04 0.05 0.12 -0.55 8.40 8.07 3h5lB1 ALA 355 HA 0.03 0.14 0.57 -0.75 4.34 4.33 3h5lB1 ALA 355 HB3 0.05 -0.00 0.11 -0.04 1.41 1.53 3h5lB1 PRO 356 HA -0.14 0.11 0.55 -0.51 4.44 4.45 3h5lB1 PRO 356 HB2 0.18 -0.05 -0.02 -0.04 2.28 2.35 3h5lB1 PRO 356 HB3 -0.19 -0.04 0.04 -0.04 2.02 1.80 3h5lB1 PRO 356 HG2 0.04 -0.01 -0.02 -0.04 2.03 2.00 3h5lB1 PRO 356 HG3 -0.03 0.34 -0.16 -0.04 2.03 2.13 3h5lB1 PRO 356 HD2 0.05 0.02 0.16 -0.04 3.68 3.86 3h5lB1 PRO 356 HD3 0.01 0.23 -0.03 -0.04 3.65 3.82 3h5lB1 TYR 357 H -0.33 0.69 0.20 -0.55 8.29 8.30 3h5lB1 TYR 357 HA 0.07 0.02 0.18 -0.75 4.56 4.08 3h5lB1 TYR 357 HB2 0.03 0.17 -0.06 -0.04 3.06 3.16 3h5lB1 TYR 357 HB3 0.04 -0.09 0.12 -0.04 2.98 3.01 3h5lB1 TYR 357 HD2 0.03 0.07 -0.19 -0.04 7.15 7.01 3h5lB1 TYR 357 HE2 0.01 0.05 -0.03 -0.04 6.85 6.84 3h5lB1 ASP 358 H 0.09 0.67 -0.62 -0.55 8.40 7.99 3h5lB1 ASP 358 HA 0.08 0.06 0.84 -0.75 4.63 4.86 3h5lB1 ASP 358 HB2 0.06 0.07 0.09 -0.04 2.71 2.89 3h5lB1 ASP 358 HB3 0.06 0.06 0.23 -0.04 2.70 3.02 3h5lB1 ASP 359 H 0.11 0.37 -0.12 -0.55 8.40 8.22 3h5lB1 ASP 359 HA 0.26 0.21 0.37 -0.75 4.63 4.72 3h5lB1 ASP 359 HB2 0.08 -0.04 0.09 -0.04 2.71 2.80 3h5lB1 ASP 359 HB3 0.12 0.01 0.01 -0.04 2.70 2.80 3h5lB1 VAL 360 H -0.00 0.09 -0.14 -0.55 8.24 7.64 3h5lB1 VAL 360 HA -0.14 0.09 0.32 -0.75 4.13 3.65 3h5lB1 VAL 360 HB -0.02 -0.02 0.11 -0.04 2.12 2.14 3h5lB1 VAL 360 HG13 -0.05 0.02 -0.09 -0.04 0.97 0.80 3h5lB1 VAL 360 HG23 -0.04 0.00 0.04 -0.04 0.95 0.92 3h5lB1 GLN 361 H -0.01 0.09 -0.15 -0.55 8.47 7.86 3h5lB1 GLN 361 HA -0.04 0.11 0.39 -0.75 4.36 4.07 3h5lB1 GLN 361 HB2 -0.00 -0.04 0.08 -0.04 2.15 2.14 3h5lB1 GLN 361 HB3 0.02 0.00 0.13 -0.04 2.02 2.13 3h5lB1 GLN 361 HG2 0.00 0.07 -0.24 -0.04 2.40 2.19 3h5lB1 GLN 361 HG3 0.00 -0.02 -0.31 -0.04 2.39 2.02 3h5lB1 GLN 361 HE21 -0.03 0.43 -0.09 -0.04 6.97 7.24 3h5lB1 GLN 361 HE22 -0.03 0.60 -0.13 -0.04 7.69 8.09 3h5lB1 ASN 362 H 0.04 0.50 -0.08 -0.55 8.53 8.44 3h5lB1 ASN 362 HA 0.10 -0.01 0.58 -0.75 4.76 4.67 3h5lB1 ASN 362 HB2 0.30 0.23 0.15 -0.04 2.88 3.53 3h5lB1 ASN 362 HB3 0.44 -0.10 -0.02 -0.04 2.79 3.06 3h5lB1 ASN 362 HD21 0.08 0.24 -0.05 -0.04 7.03 7.26 3h5lB1 ASN 362 HD22 0.13 0.41 0.13 -0.04 7.74 8.37 3h5lB1 LYS 363 H -0.33 0.65 -0.19 -0.55 8.42 8.00 3h5lB1 LYS 363 HA -0.68 0.01 0.53 -0.75 4.32 3.43 3h5lB1 LYS 363 HB2 -0.46 0.15 0.16 -0.04 1.87 1.68 3h5lB1 LYS 363 HB3 -0.50 -0.07 -0.02 -0.04 1.79 1.16 3h5lB1 LYS 363 HG2 -2.32 -0.05 0.01 -0.04 1.46 -0.94 3h5lB1 LYS 363 HG3 -1.94 0.10 0.05 -0.04 1.46 -0.37 3h5lB1 LYS 363 HD2 -0.47 -0.04 -0.09 -0.04 1.69 1.05 3h5lB1 LYS 363 HD3 -0.54 -0.04 -0.01 -0.04 1.68 1.06 3h5lB1 LYS 363 HE2 -1.00 0.04 0.02 -0.04 2.99 2.00 3h5lB1 LYS 363 HE3 -0.56 -0.01 -0.01 -0.04 2.99 2.38 3h5lB1 ALA 364 H -0.13 0.41 -0.24 -0.55 8.40 7.90 3h5lB1 ALA 364 HA -0.07 -0.01 0.52 -0.75 4.34 4.02 3h5lB1 ALA 364 HB3 -0.06 0.07 0.16 -0.04 1.41 1.54 3h5lB1 VAL 365 H -0.02 0.43 -0.10 -0.55 8.24 8.00 3h5lB1 VAL 365 HA -0.08 0.10 0.35 -0.75 4.13 3.75 3h5lB1 VAL 365 HB 0.06 0.10 0.16 -0.04 2.12 2.40 3h5lB1 VAL 365 HG13 -0.20 -0.04 -0.20 -0.04 0.97 0.49 3h5lB1 VAL 365 HG23 -0.05 0.03 0.00 -0.04 0.95 0.90 3h5lB1 ALA 366 H 0.11 0.60 -0.15 -0.55 8.40 8.41 3h5lB1 ALA 366 HA 0.05 -0.04 0.35 -0.75 4.34 3.95 3h5lB1 ALA 366 HB3 0.52 0.05 0.07 -0.04 1.41 2.00 3h5lB1 ASP 367 H 0.02 0.61 -0.21 -0.55 8.40 8.28 3h5lB1 ASP 367 HA 0.09 -0.00 0.52 -0.75 4.63 4.49 3h5lB1 ASP 367 HB2 -0.02 0.18 0.15 -0.04 2.71 2.98 3h5lB1 ASP 367 HB3 0.01 -0.07 -0.02 -0.04 2.70 2.58 3h5lB1 ARG 368 H -0.01 0.48 -0.24 -0.55 8.46 8.13 3h5lB1 ARG 368 HA 0.00 0.02 0.44 -0.75 4.34 4.04 3h5lB1 ARG 368 HB2 -0.07 0.14 0.16 -0.04 1.90 2.09 3h5lB1 ARG 368 HB3 -0.05 -0.10 0.04 -0.04 1.80 1.65 3h5lB1 ARG 368 HG2 -0.04 0.24 0.07 -0.04 1.67 1.90 3h5lB1 ARG 368 HG3 -0.05 0.02 -0.05 -0.04 1.67 1.54 3h5lB1 ARG 368 HD2 -0.02 -0.05 -0.04 -0.04 3.22 3.07 3h5lB1 ARG 368 HD3 -0.01 -0.06 -0.09 -0.04 3.22 3.03 3h5lB1 LEU 369 H -0.08 0.53 -0.14 -0.55 8.37 8.14 3h5lB1 LEU 369 HA -0.07 -0.01 0.39 -0.75 4.35 3.91 3h5lB1 LEU 369 HB2 -0.28 0.04 0.04 -0.04 1.64 1.40 3h5lB1 LEU 369 HB3 -0.60 0.12 0.10 -0.04 1.64 1.21 3h5lB1 LEU 369 HG -0.97 -0.01 -0.17 -0.04 1.64 0.45 3h5lB1 LEU 369 HD13 -0.04 -0.01 -0.14 -0.04 0.93 0.69 3h5lB1 LEU 369 HD23 -0.71 -0.01 -0.11 -0.04 0.89 0.01 3h5lB1 ARG 370 H 0.07 0.65 -0.18 -0.55 8.46 8.45 3h5lB1 ARG 370 HA 0.33 -0.06 0.19 -0.75 4.34 4.04 3h5lB1 ARG 370 HB2 0.31 0.20 0.15 -0.04 1.90 2.52 3h5lB1 ARG 370 HB3 0.18 0.04 0.07 -0.04 1.80 2.05 3h5lB1 ARG 370 HG2 0.24 -0.08 -0.03 -0.04 1.67 1.76 3h5lB1 ARG 370 HG3 0.30 -0.04 0.02 -0.04 1.67 1.91 3h5lB1 ARG 370 HD2 0.15 -0.04 -0.00 -0.04 3.22 3.29 3h5lB1 ARG 370 HD3 0.13 -0.01 0.06 -0.04 3.22 3.37 3h5lB1 SER 371 H 0.12 0.34 -0.41 -0.55 8.46 7.96 3h5lB1 SER 371 HA 0.16 0.11 0.76 -0.75 4.49 4.77 3h5lB1 SER 371 HB2 0.07 -0.09 0.12 -0.04 3.95 4.01 3h5lB1 SER 371 HB3 0.09 -0.06 0.02 -0.04 3.93 3.95 3h5lB1 LEU 372 H 0.16 0.36 -0.32 -0.55 8.37 8.03 3h5lB1 LEU 372 HA 0.08 -0.03 0.38 -0.75 4.35 4.01 3h5lB1 LEU 372 HB2 0.07 0.16 0.14 -0.04 1.64 1.97 3h5lB1 LEU 372 HB3 0.19 0.03 0.08 -0.04 1.64 1.91 3h5lB1 LEU 372 HG 0.15 -0.05 -0.31 -0.04 1.64 1.39 3h5lB1 LEU 372 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.84 3h5lB1 LEU 372 HD23 0.00 -0.03 -0.03 -0.04 0.89 0.79 3h5lB1 ILE 373 H 0.07 0.16 0.14 -0.55 8.25 8.08 3h5lB1 ILE 373 HA 0.04 0.24 0.78 -0.75 4.18 4.49 3h5lB1 ILE 373 HB 0.01 -0.07 0.19 -0.04 1.89 1.98 3h5lB1 ILE 373 HG12 -0.02 0.03 -0.05 -0.04 1.49 1.41 3h5lB1 ILE 373 HG13 0.03 0.12 -0.26 -0.04 1.21 1.05 3h5lB1 ILE 373 HG23 -0.05 -0.03 -0.11 -0.04 0.93 0.70 3h5lB1 ILE 373 HD13 -0.04 -0.02 -0.00 -0.04 0.88 0.77 3h5lB1 PHE 374 H 0.09 0.76 0.11 -0.55 8.34 8.75 3h5lB1 PHE 374 HA -0.01 0.17 0.90 -0.75 4.62 4.92 3h5lB1 PHE 374 HB2 0.01 0.04 -0.11 -0.04 3.15 3.05 3h5lB1 PHE 374 HB3 -0.00 0.06 0.08 -0.04 3.06 3.16 3h5lB1 PHE 374 HD2 -0.01 0.02 -0.06 -0.04 7.28 7.19 3h5lB1 PHE 374 HE2 -0.06 0.00 -0.07 -0.04 7.38 7.21 3h5lB1 PHE 374 HZ -0.23 -0.06 -0.07 -0.04 7.32 6.92 3h5lB1 ARG 375 H -0.13 0.23 0.11 -0.55 8.46 8.12 3h5lB1 ARG 375 HA -0.37 0.16 0.66 -0.75 4.34 4.04 3h5lB1 ARG 375 HB2 -0.13 0.04 0.00 -0.04 1.90 1.77 3h5lB1 ARG 375 HB3 -0.13 -0.00 0.17 -0.04 1.80 1.79 3h5lB1 ARG 375 HG2 -0.08 -0.03 -0.05 -0.04 1.67 1.47 3h5lB1 ARG 375 HG3 -0.13 -0.05 -0.20 -0.04 1.67 1.25 3h5lB1 ARG 375 HD2 -0.20 0.14 -0.18 -0.04 3.22 2.93 3h5lB1 ARG 375 HD3 -0.14 0.03 -0.18 -0.04 3.22 2.90 3h5lB1 GLY 376 H -0.60 0.58 0.19 -0.55 8.43 8.05 3h5lB1 GLY 376 HA2 -0.33 0.19 0.75 -0.51 4.01 4.11 3h5lB1 GLY 376 HA3 -0.54 0.04 0.31 -0.51 4.01 3.30 3h5lB1 PRO 377 HA -0.10 -0.03 0.16 -0.51 4.44 3.96 3h5lB1 PRO 377 HB2 -0.34 0.02 -0.04 -0.04 2.28 1.88 3h5lB1 PRO 377 HB3 -0.07 0.07 0.04 -0.04 2.02 2.02 3h5lB1 PRO 377 HG2 -0.39 0.05 0.05 -0.04 2.03 1.69 3h5lB1 PRO 377 HG3 -0.10 0.08 0.05 -0.04 2.03 2.02 3h5lB1 PRO 377 HD2 -0.01 0.14 0.16 -0.04 3.68 3.94 3h5lB1 PRO 377 HD3 -0.01 0.18 0.15 -0.04 3.65 3.92 3h5lB1 VAL 378 H -0.17 0.14 -0.28 -0.55 8.24 7.38 3h5lB1 VAL 378 HA -0.13 0.20 0.80 -0.75 4.13 4.25 3h5lB1 VAL 378 HB -0.06 -0.01 0.10 -0.04 2.12 2.11 3h5lB1 VAL 378 HG13 -0.11 -0.04 -0.26 -0.04 0.97 0.52 3h5lB1 VAL 378 HG23 -0.05 0.01 -0.16 -0.04 0.95 0.71 3h5lB1 GLY 379 H -0.20 0.36 -0.28 -0.55 8.43 7.76 3h5lB1 GLY 379 HA2 -0.19 -0.02 0.32 -0.51 4.01 3.61 3h5lB1 GLY 379 HA3 -0.19 0.21 0.92 -0.51 4.01 4.44 3h5lB1 THR 380 H -0.11 0.30 0.17 -0.55 8.28 8.09 3h5lB1 THR 380 HA -0.19 0.14 0.59 -0.75 4.39 4.17 3h5lB1 THR 380 HB -0.09 0.18 -0.05 -0.04 4.32 4.31 3h5lB1 THR 380 HG23 -0.09 0.02 -0.64 -0.04 1.22 0.47 3h5lB1 MET 381 H -0.14 0.77 0.26 -0.55 8.47 8.81 3h5lB1 MET 381 HA -0.09 0.10 0.77 -0.75 4.52 4.55 3h5lB1 MET 381 HB2 0.02 -0.03 0.01 -0.04 2.15 2.11 3h5lB1 MET 381 HB3 0.15 -0.02 0.16 -0.04 2.03 2.28 3h5lB1 MET 381 HG2 -0.31 0.04 -0.31 -0.04 2.63 2.01 3h5lB1 MET 381 HG3 -0.15 0.04 -0.04 -0.04 2.56 2.37 3h5lB1 MET 381 HE3 0.12 0.00 -0.15 -0.04 2.10 2.03 3h5lB1 ARG 382 H -0.13 0.25 0.09 -0.55 8.46 8.12 3h5lB1 ARG 382 HA -0.02 0.42 0.69 -0.75 4.34 4.68 3h5lB1 ARG 382 HB2 -0.05 -0.05 -0.28 -0.04 1.90 1.48 3h5lB1 ARG 382 HB3 -0.01 -0.00 -0.13 -0.04 1.80 1.61 3h5lB1 ARG 382 HG2 0.16 0.02 -0.14 -0.04 1.67 1.67 3h5lB1 ARG 382 HG3 0.06 0.24 0.03 -0.04 1.67 1.96 3h5lB1 ARG 382 HD2 -0.14 -0.01 -0.03 -0.04 3.22 3.00 3h5lB1 ARG 382 HD3 -0.16 -0.03 -0.02 -0.04 3.22 2.96 3h5lB1 PHE 383 H 0.31 0.41 0.09 -0.55 8.34 8.60 3h5lB1 PHE 383 HA 0.21 0.12 0.74 -0.75 4.62 4.93 3h5lB1 PHE 383 HB2 0.28 0.27 0.04 -0.04 3.15 3.69 3h5lB1 PHE 383 HB3 0.27 -0.01 -0.13 -0.04 3.06 3.15 3h5lB1 PHE 383 HD2 0.20 0.11 -0.39 -0.04 7.28 7.15 3h5lB1 PHE 383 HE2 0.12 0.01 -0.33 -0.04 7.38 7.13 3h5lB1 PHE 383 HZ 0.13 -0.09 -0.20 -0.04 7.32 7.12 3h5lB1 HIS 384 H 0.05 0.58 0.25 -0.55 8.41 8.74 3h5lB1 HIS 384 HA 0.07 0.11 0.72 -0.75 4.63 4.77 3h5lB1 HIS 384 HB2 -0.13 -0.13 0.19 -0.04 3.26 3.15 3h5lB1 HIS 384 HB3 -0.17 -0.15 0.07 -0.04 3.20 2.91 3h5lB1 HIS 384 HD2 -0.41 0.18 -0.28 -0.04 6.97 6.42 3h5lB1 HIS 384 HE1 -1.70 0.05 0.02 -0.04 7.75 6.07 3h5lB1 ALA 385 H 0.25 0.18 0.15 -0.55 8.40 8.43 3h5lB1 ALA 385 HA 0.19 0.21 0.41 -0.75 4.34 4.39 3h5lB1 ALA 385 HB3 0.15 0.02 0.08 -0.04 1.41 1.61 3h5lB1 ASP 386 H 0.10 0.01 -0.11 -0.55 8.40 7.86 3h5lB1 ASP 386 HA 0.04 0.19 0.34 -0.75 4.63 4.44 3h5lB1 ASP 386 HB2 0.01 0.04 0.04 -0.04 2.71 2.76 3h5lB1 ASP 386 HB3 0.04 0.02 0.06 -0.04 2.70 2.78 3h5lB1 THR 387 H 0.05 -0.02 -0.24 -0.55 8.28 7.52 3h5lB1 THR 387 HA -0.03 0.27 0.90 -0.75 4.39 4.77 3h5lB1 THR 387 HB 0.03 -0.10 0.09 -0.04 4.32 4.29 3h5lB1 THR 387 HG23 -0.11 0.00 -0.07 -0.04 1.22 1.00 3h5lB1 GLN 388 H 0.11 0.34 -0.18 -0.55 8.47 8.18 3h5lB1 GLN 388 HA 0.17 0.18 0.31 -0.75 4.36 4.27 3h5lB1 GLN 388 HB2 -0.15 0.10 0.00 -0.04 2.15 2.06 3h5lB1 GLN 388 HB3 -0.71 -0.08 0.22 -0.04 2.02 1.41 3h5lB1 GLN 388 HG2 -0.27 0.00 0.01 -0.04 2.40 2.10 3h5lB1 GLN 388 HG3 -0.09 0.05 -0.14 -0.04 2.39 2.17 3h5lB1 GLN 388 HE21 -0.32 0.11 0.03 -0.04 6.97 6.75 3h5lB1 GLN 388 HE22 -0.56 0.25 0.05 -0.04 7.69 7.39 3h5lB1 SER 389 H 0.24 -0.02 -0.17 -0.55 8.46 7.96 3h5lB1 SER 389 HA 0.21 0.44 1.00 -0.75 4.49 5.39 3h5lB1 SER 389 HB2 0.08 -0.13 0.00 -0.04 3.95 3.86 3h5lB1 SER 389 HB3 0.05 0.08 0.06 -0.04 3.93 4.08 3h5lB1 ALA 390 H 0.08 0.33 -0.03 -0.55 8.40 8.24 3h5lB1 ALA 390 HA -0.13 0.27 0.43 -0.75 4.34 4.15 3h5lB1 ALA 390 HB3 -0.04 -0.02 -0.20 -0.04 1.41 1.10 3h5lB1 TRP 391 H 0.19 0.71 0.34 -0.55 7.97 8.67 3h5lB1 TRP 391 HA 0.06 -0.04 0.60 -0.75 4.62 4.48 3h5lB1 TRP 391 HB2 -0.12 0.09 0.20 -0.04 3.23 3.35 3h5lB1 TRP 391 HB3 -0.05 -0.04 -0.01 -0.04 3.23 3.09 3h5lB1 TRP 391 HD1 -0.20 0.04 -0.74 -0.04 7.22 6.28 3h5lB1 TRP 391 HE1 -0.17 0.13 -0.18 -0.04 10.20 9.95 3h5lB1 TRP 391 HE3 0.03 -0.09 -0.14 -0.04 7.59 7.35 3h5lB1 TRP 391 HZ2 0.00 -0.03 0.02 -0.04 7.44 7.40 3h5lB1 TRP 391 HZ3 0.11 0.24 -0.05 -0.04 7.13 7.39 3h5lB1 TRP 391 HH2 0.10 -0.01 0.02 -0.04 7.19 7.26 3h5lB1 SER 392 H 0.33 0.12 0.18 -0.55 8.46 8.54 3h5lB1 SER 392 HA 0.16 0.36 0.95 -0.75 4.49 5.20 3h5lB1 SER 392 HB2 0.06 0.04 0.02 -0.04 3.95 4.03 3h5lB1 SER 392 HB3 0.13 -0.14 0.13 -0.04 3.93 4.01 3h5lB1 TYR 393 H 0.27 0.79 0.06 -0.55 8.29 8.86 3h5lB1 TYR 393 HA 0.13 0.16 0.71 -0.75 4.56 4.80 3h5lB1 TYR 393 HB2 0.08 -0.02 -0.34 -0.04 3.06 2.74 3h5lB1 TYR 393 HB3 0.10 0.05 -0.52 -0.04 2.98 2.57 3h5lB1 TYR 393 HD2 0.12 -0.04 -0.37 -0.04 7.15 6.82 3h5lB1 TYR 393 HE2 0.09 0.13 -0.34 -0.04 6.85 6.69 3h5lB1 PRO 394 HA -0.43 0.34 0.35 -0.51 4.44 4.19 3h5lB1 PRO 394 HB2 -0.28 0.05 0.07 -0.04 2.28 2.08 3h5lB1 PRO 394 HB3 -1.05 0.07 0.04 -0.04 2.02 1.04 3h5lB1 PRO 394 HG2 -0.16 0.01 -0.09 -0.04 2.03 1.76 3h5lB1 PRO 394 HG3 -0.25 0.02 0.03 -0.04 2.03 1.79 3h5lB1 PRO 394 HD2 -0.06 0.06 0.31 -0.04 3.68 3.95 3h5lB1 PRO 394 HD3 -0.27 0.14 0.19 -0.04 3.65 3.67 3h5lB1 THR 395 H 0.06 0.05 -0.27 -0.55 8.28 7.58 3h5lB1 THR 395 HA 0.06 0.11 0.18 -0.75 4.39 3.98 3h5lB1 THR 395 HB 0.13 -0.03 -0.03 -0.04 4.32 4.34 3h5lB1 THR 395 HG23 0.10 -0.01 -0.23 -0.04 1.22 1.03 3h5lB1 GLU 396 H 0.20 0.49 0.11 -0.55 8.60 8.86 3h5lB1 GLU 396 HA 0.21 0.15 0.71 -0.75 4.29 4.61 3h5lB1 GLU 396 HB2 0.47 0.04 0.15 -0.04 2.09 2.71 3h5lB1 GLU 396 HB3 0.42 -0.00 0.08 -0.04 1.99 2.46 3h5lB1 GLU 396 HG2 0.10 0.03 -0.03 -0.04 2.34 2.40 3h5lB1 GLU 396 HG3 0.15 -0.07 -0.01 -0.04 2.34 2.36 3h5lB1 THR 397 H 0.24 0.20 -0.08 -0.55 8.28 8.09 3h5lB1 THR 397 HA 0.13 0.16 0.65 -0.75 4.39 4.57 3h5lB1 THR 397 HB -0.09 0.10 -0.16 -0.04 4.32 4.13 3h5lB1 THR 397 HG23 0.19 0.02 -0.41 -0.04 1.22 0.98 3h5lB1 ASN 398 H 0.08 0.18 0.05 -0.55 8.53 8.29 3h5lB1 ASN 398 HA 0.13 0.20 0.67 -0.75 4.76 5.00 3h5lB1 ASN 398 HB2 0.07 0.02 0.15 -0.04 2.88 3.08 3h5lB1 ASN 398 HB3 0.06 0.05 0.06 -0.04 2.79 2.91 3h5lB1 ASN 398 HD21 0.01 -0.00 -0.04 -0.04 7.03 6.95 3h5lB1 ASN 398 HD22 0.03 0.02 -0.01 -0.04 7.74 7.73 3h5lB1 ASP 399 H 0.15 0.09 -0.50 -0.55 8.40 7.59 3h5lB1 ASP 399 HA -0.00 0.27 0.82 -0.75 4.63 4.97 3h5lB1 ASP 399 HB2 -0.02 0.05 -0.14 -0.04 2.71 2.55 3h5lB1 ASP 399 HB3 -0.08 -0.01 0.03 -0.04 2.70 2.60 3h5lB1 PRO 400 HA -0.62 0.15 0.44 -0.51 4.44 3.90 3h5lB1 PRO 400 HB2 -0.24 0.01 0.06 -0.04 2.28 2.07 3h5lB1 PRO 400 HB3 -1.28 0.08 0.07 -0.04 2.02 0.85 3h5lB1 PRO 400 HG2 -0.23 0.00 0.02 -0.04 2.03 1.77 3h5lB1 PRO 400 HG3 -0.33 0.09 0.07 -0.04 2.03 1.82 3h5lB1 PRO 400 HD2 -0.16 0.09 0.22 -0.04 3.68 3.79 3h5lB1 PRO 400 HD3 -0.31 0.25 0.10 -0.04 3.65 3.65 3h5lB1 SER 401 H -0.16 0.08 -0.35 -0.55 8.46 7.48 3h5lB1 SER 401 HA -0.11 0.15 0.73 -0.75 4.49 4.51 3h5lB1 SER 401 HB2 -0.08 0.04 0.09 -0.04 3.95 3.96 3h5lB1 SER 401 HB3 -0.09 -0.03 0.03 -0.04 3.93 3.81 3h5lB1 LEU 402 H -0.15 0.40 -0.37 -0.55 8.37 7.71 3h5lB1 LEU 402 HA -0.19 0.23 0.78 -0.75 4.35 4.41 3h5lB1 LEU 402 HB2 -0.23 -0.00 -0.03 -0.04 1.64 1.33 3h5lB1 LEU 402 HB3 -0.49 -0.01 0.06 -0.04 1.64 1.16 3h5lB1 LEU 402 HG -0.15 -0.12 -0.37 -0.04 1.64 0.95 3h5lB1 LEU 402 HD13 -0.21 -0.02 -0.06 -0.04 0.93 0.61 3h5lB1 LEU 402 HD23 -0.18 0.08 -0.08 -0.04 0.89 0.66 3h5lB1 GLY 403 H -0.08 0.27 -0.10 -0.55 8.43 7.98 3h5lB1 GLY 403 HA2 0.10 0.15 0.41 -0.51 4.01 4.16 3h5lB1 GLY 403 HA3 0.16 -0.11 -0.08 -0.51 4.01 3.48 3h5lB1 MET 404 H 0.14 0.55 0.22 -0.55 8.47 8.84 3h5lB1 MET 404 HA 0.00 0.08 0.61 -0.75 4.52 4.46 3h5lB1 MET 404 HB2 0.01 0.07 0.14 -0.04 2.15 2.32 3h5lB1 MET 404 HB3 0.05 -0.00 0.29 -0.04 2.03 2.32 3h5lB1 MET 404 HG2 0.01 0.17 -0.05 -0.04 2.63 2.72 3h5lB1 MET 404 HG3 -0.02 0.05 0.01 -0.04 2.56 2.55 3h5lB1 MET 404 HE3 0.01 -0.01 -0.05 -0.04 2.10 2.01 3h5lB1 PRO 405 HA 0.36 0.19 0.51 -0.51 4.44 4.98 3h5lB1 PRO 405 HB2 -0.02 -0.02 0.05 -0.04 2.28 2.25 3h5lB1 PRO 405 HB3 0.25 0.04 0.04 -0.04 2.02 2.31 3h5lB1 PRO 405 HG2 -0.51 -0.02 0.13 -0.04 2.03 1.59 3h5lB1 PRO 405 HG3 0.08 0.01 0.12 -0.04 2.03 2.21 3h5lB1 PRO 405 HD2 -0.10 0.42 0.46 -0.04 3.68 4.42 3h5lB1 PRO 405 HD3 -0.04 0.10 0.48 -0.04 3.65 4.14 3h5lB1 HIS 406 H 0.26 0.57 0.37 -0.55 8.41 9.07 3h5lB1 HIS 406 HA -0.02 0.10 0.77 -0.75 4.63 4.73 3h5lB1 HIS 406 HB2 0.03 -0.03 0.08 -0.04 3.26 3.30 3h5lB1 HIS 406 HB3 0.13 0.00 0.18 -0.04 3.20 3.46 3h5lB1 HIS 406 HD2 -0.28 0.19 -0.45 -0.04 6.97 6.39 3h5lB1 HIS 406 HE1 0.09 0.05 -0.07 -0.04 7.75 7.77 3h5lB1 ILE 407 H 0.12 0.51 0.20 -0.55 8.25 8.53 3h5lB1 ILE 407 HA 0.16 0.30 0.45 -0.75 4.18 4.34 3h5lB1 ILE 407 HB 0.04 -0.12 0.08 -0.04 1.89 1.86 3h5lB1 ILE 407 HG12 0.05 0.02 -0.11 -0.04 1.49 1.40 3h5lB1 ILE 407 HG13 0.06 0.11 -0.27 -0.04 1.21 1.07 3h5lB1 ILE 407 HG23 0.06 0.01 -0.18 -0.04 0.93 0.77 3h5lB1 ILE 407 HD13 -0.02 -0.01 -0.21 -0.04 0.88 0.61 3h5lB1 PHE 408 H 0.27 0.50 0.29 -0.55 8.34 8.85 3h5lB1 PHE 408 HA -0.12 0.21 1.15 -0.75 4.62 5.10 3h5lB1 PHE 408 HB2 -0.19 -0.07 0.06 -0.04 3.15 2.91 3h5lB1 PHE 408 HB3 -0.42 0.07 -0.01 -0.04 3.06 2.66 3h5lB1 PHE 408 HD2 -0.47 0.09 -0.14 -0.04 7.28 6.73 3h5lB1 PHE 408 HE2 -0.68 -0.00 -0.19 -0.04 7.38 6.47 3h5lB1 PHE 408 HZ -0.39 -0.05 -0.36 -0.04 7.32 6.48 3h5lB1 SER 409 H -0.30 0.65 0.37 -0.55 8.46 8.64 3h5lB1 SER 409 HA -0.06 0.30 0.89 -0.75 4.49 4.87 3h5lB1 SER 409 HB2 -1.47 -0.08 -0.11 -0.04 3.95 2.25 3h5lB1 SER 409 HB3 -0.32 -0.06 -0.24 -0.04 3.93 3.27 3h5lB1 GLN 410 H 0.02 0.52 0.21 -0.55 8.47 8.67 3h5lB1 GLN 410 HA 0.06 0.35 0.95 -0.75 4.36 4.97 3h5lB1 GLN 410 HB2 0.16 -0.03 -0.14 -0.04 2.15 2.09 3h5lB1 GLN 410 HB3 0.10 -0.04 0.01 -0.04 2.02 2.05 3h5lB1 GLN 410 HG2 0.07 0.04 -0.24 -0.04 2.40 2.22 3h5lB1 GLN 410 HG3 0.11 0.20 -0.22 -0.04 2.39 2.44 3h5lB1 GLN 410 HE21 -0.88 0.28 0.11 -0.04 6.97 6.43 3h5lB1 GLN 410 HE22 -0.09 0.40 0.10 -0.04 7.69 8.06 3h5lB1 ILE 411 H 0.17 0.63 0.19 -0.55 8.25 8.69 3h5lB1 ILE 411 HA 0.07 -0.01 0.46 -0.75 4.18 3.95 3h5lB1 ILE 411 HB 0.19 0.16 0.17 -0.04 1.89 2.37 3h5lB1 ILE 411 HG12 0.23 -0.01 -0.06 -0.04 1.49 1.60 3h5lB1 ILE 411 HG13 0.37 -0.03 -0.04 -0.04 1.21 1.46 3h5lB1 ILE 411 HG23 0.03 0.00 -0.35 -0.04 0.93 0.58 3h5lB1 ILE 411 HD13 0.28 0.05 -0.04 -0.04 0.88 1.12 3h5lB1 PHE 412 H -0.34 0.14 0.21 -0.55 8.34 7.80 3h5lB1 PHE 412 HA 0.03 0.20 0.84 -0.75 4.62 4.94 3h5lB1 PHE 412 HB2 0.01 0.01 0.11 -0.04 3.15 3.24 3h5lB1 PHE 412 HB3 0.01 0.06 0.00 -0.04 3.06 3.10 3h5lB1 PHE 412 HD2 0.03 -0.00 -0.05 -0.04 7.28 7.22 3h5lB1 PHE 412 HE2 0.04 0.02 -0.11 -0.04 7.38 7.28 3h5lB1 PHE 412 HZ 0.04 -0.02 -0.06 -0.04 7.32 7.23 3h5lB1 ASP 413 H -0.48 0.18 0.05 -0.55 8.40 7.59 3h5lB1 ASP 413 HA -0.06 0.12 0.63 -0.75 4.63 4.57 3h5lB1 ASP 413 HB2 -0.01 0.16 -0.23 -0.04 2.71 2.59 3h5lB1 ASP 413 HB3 -0.48 -0.01 -0.02 -0.04 2.70 2.16 3h5lB1 LYS 414 H -0.05 0.21 0.04 -0.55 8.42 8.07 3h5lB1 LYS 414 HA -0.05 0.10 0.25 -0.75 4.32 3.86 3h5lB1 LYS 414 HB2 -0.06 0.10 -0.00 -0.04 1.87 1.87 3h5lB1 LYS 414 HB3 -0.03 0.08 -0.20 -0.04 1.79 1.59 3h5lB1 LYS 414 HG2 -0.03 -0.07 -0.01 -0.04 1.46 1.32 3h5lB1 LYS 414 HG3 -0.03 0.04 -0.27 -0.04 1.46 1.15 3h5lB1 LYS 414 HD2 -0.03 0.05 -0.05 -0.04 1.69 1.62 3h5lB1 LYS 414 HD3 -0.02 -0.08 -0.14 -0.04 1.68 1.39 3h5lB1 LYS 414 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.90 3h5lB1 LYS 414 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 3h5lB1 ALA 415 H -0.08 -0.01 -0.54 -0.55 8.40 7.23 3h5lB1 ALA 415 HA -0.04 0.15 0.56 -0.75 4.34 4.25 3h5lB1 ALA 415 HB3 -0.02 -0.00 0.01 -0.04 1.41 1.36 3h5lB1 GLU 416 H -0.15 0.55 -0.25 -0.55 8.60 8.20 3h5lB1 GLU 416 HA -0.03 0.12 0.90 -0.75 4.29 4.52 3h5lB1 GLU 416 HB2 -0.44 0.02 -0.05 -0.04 2.09 1.57 3h5lB1 GLU 416 HB3 0.00 0.02 0.04 -0.04 1.99 2.01 3h5lB1 GLU 416 HG2 -0.03 0.06 -0.74 -0.04 2.34 1.59 3h5lB1 GLU 416 HG3 -0.10 -0.08 -0.19 -0.04 2.34 1.93 3h5lB1 ASP 417 H 0.02 0.08 0.10 -0.55 8.40 8.06 3h5lB1 ASP 417 HA 0.08 0.04 0.47 -0.75 4.63 4.46 3h5lB1 ASP 417 HB2 0.10 -0.00 0.07 -0.04 2.71 2.84 3h5lB1 ASP 417 HB3 0.15 0.07 0.04 -0.04 2.70 2.91 3h5lB1 GLY 418 H 0.31 0.04 0.03 -0.55 8.43 8.27 3h5lB1 GLY 418 HA2 0.15 0.05 0.31 -0.51 4.01 4.01 3h5lB1 GLY 418 HA3 0.11 -0.06 -0.02 -0.51 4.01 3.53 3h5lB1 VAL 419 H 0.33 0.56 0.26 -0.55 8.24 8.84 3h5lB1 VAL 419 HA 0.17 0.10 0.63 -0.75 4.13 4.28 3h5lB1 VAL 419 HB 0.00 0.01 0.06 -0.04 2.12 2.15 3h5lB1 VAL 419 HG13 0.11 0.06 -0.04 -0.04 0.97 1.05 3h5lB1 VAL 419 HG23 -0.02 0.03 -0.15 -0.04 0.95 0.77 3h5lB1 LEU 420 H 0.08 0.14 0.13 -0.55 8.37 8.17 3h5lB1 LEU 420 HA 0.06 0.18 0.61 -0.75 4.35 4.45 3h5lB1 LEU 420 HB2 0.09 -0.09 0.22 -0.04 1.64 1.81 3h5lB1 LEU 420 HB3 0.11 0.09 -0.00 -0.04 1.64 1.79 3h5lB1 LEU 420 HG 0.08 -0.03 0.06 -0.04 1.64 1.71 3h5lB1 LEU 420 HD13 0.08 0.03 -0.01 -0.04 0.93 1.00 3h5lB1 LEU 420 HD23 0.06 0.00 -0.18 -0.04 0.89 0.73 3h5lB1 ILE 421 H 0.12 0.67 0.38 -0.55 8.25 8.87 3h5lB1 ILE 421 HA 0.11 0.40 1.04 -0.75 4.18 4.98 3h5lB1 ILE 421 HB 0.23 -0.11 -0.05 -0.04 1.89 1.92 3h5lB1 ILE 421 HG12 0.16 -0.02 -0.35 -0.04 1.49 1.24 3h5lB1 ILE 421 HG13 0.28 -0.01 -0.32 -0.04 1.21 1.12 3h5lB1 ILE 421 HG23 0.12 0.04 -0.46 -0.04 0.93 0.59 3h5lB1 ILE 421 HD13 0.45 -0.01 -0.17 -0.04 0.88 1.11 3h5lB1 ALA 422 H 0.18 0.35 0.22 -0.55 8.40 8.61 3h5lB1 ALA 422 HA 0.14 -0.01 0.34 -0.75 4.34 4.06 3h5lB1 ALA 422 HB3 0.20 0.03 0.05 -0.04 1.41 1.65 3h5lB1 PRO 423 HA 0.10 0.04 0.41 -0.51 4.44 4.48 3h5lB1 PRO 423 HB2 0.10 0.25 -0.07 -0.04 2.28 2.52 3h5lB1 PRO 423 HB3 0.02 0.02 0.10 -0.04 2.02 2.12 3h5lB1 PRO 423 HG2 0.58 0.00 -0.07 -0.04 2.03 2.50 3h5lB1 PRO 423 HG3 0.26 0.07 0.02 -0.04 2.03 2.34 3h5lB1 PRO 423 HD2 0.31 0.01 0.20 -0.04 3.68 4.16 3h5lB1 PRO 423 HD3 0.24 0.33 -0.02 -0.04 3.65 4.17 3h5lB1 ALA 424 H 0.06 0.17 0.11 -0.55 8.40 8.20 3h5lB1 ALA 424 HA 0.01 -0.12 0.60 -0.75 4.34 4.07 3h5lB1 ALA 424 HB3 0.01 0.05 0.08 -0.04 1.41 1.51 3h5lB1 PRO 425 HA -0.12 0.02 0.31 -0.51 4.44 4.14 3h5lB1 PRO 425 HB2 -0.27 0.02 0.18 -0.04 2.28 2.17 3h5lB1 PRO 425 HB3 -0.17 0.04 0.10 -0.04 2.02 1.94 3h5lB1 PRO 425 HG2 -1.00 0.01 -0.00 -0.04 2.03 1.00 3h5lB1 PRO 425 HG3 -0.33 0.02 0.07 -0.04 2.03 1.74 3h5lB1 PRO 425 HD2 -0.54 0.10 0.16 -0.04 3.68 3.36 3h5lB1 PRO 425 HD3 -0.13 0.12 0.24 -0.04 3.65 3.84 3h5lB1 TYR 426 H 0.00 0.62 0.30 -0.55 8.29 8.65 3h5lB1 TYR 426 HA 0.04 0.13 0.64 -0.75 4.56 4.61 3h5lB1 TYR 426 HB2 0.10 0.23 -0.07 -0.04 3.06 3.28 3h5lB1 TYR 426 HB3 0.06 -0.14 0.06 -0.04 2.98 2.91 3h5lB1 TYR 426 HD2 0.09 0.03 -0.09 -0.04 7.15 7.15 3h5lB1 TYR 426 HE2 -0.06 -0.02 -0.03 -0.04 6.85 6.70 3h5lB1 LYS 427 H 0.07 -0.03 -0.29 -0.55 8.42 7.61 3h5lB1 LYS 427 HA 0.11 0.03 0.14 -0.75 4.32 3.85 3h5lB1 LYS 427 HB2 0.04 -0.04 -0.12 -0.04 1.87 1.71 3h5lB1 LYS 427 HB3 0.06 0.25 -0.08 -0.04 1.79 1.98 3h5lB1 LYS 427 HG2 0.10 0.08 -0.65 -0.04 1.46 0.95 3h5lB1 LYS 427 HG3 0.08 -0.20 -0.43 -0.04 1.46 0.88 3h5lB1 LYS 427 HD2 0.04 -0.08 -0.02 -0.04 1.69 1.59 3h5lB1 LYS 427 HD3 0.03 -0.05 -0.07 -0.04 1.68 1.55 3h5lB1 LYS 427 HE2 0.04 0.00 -0.22 -0.04 2.99 2.78 3h5lB1 LYS 427 HE3 0.07 0.21 0.11 -0.04 2.99 3.34 3h5lB1 LYS 428 H 0.07 0.62 0.31 -0.55 8.42 8.86 3h5lB1 LYS 428 HA 0.03 0.18 0.89 -0.75 4.32 4.67 3h5lB1 LYS 428 HB2 0.04 -0.09 0.15 -0.04 1.87 1.94 3h5lB1 LYS 428 HB3 0.01 -0.03 0.12 -0.04 1.79 1.86 3h5lB1 LYS 428 HG2 0.07 0.07 -0.12 -0.04 1.46 1.43 3h5lB1 LYS 428 HG3 0.05 -0.07 0.05 -0.04 1.46 1.45 3h5lB1 LYS 428 HD2 0.03 -0.04 0.07 -0.04 1.69 1.71 3h5lB1 LYS 428 HD3 0.04 0.16 -0.02 -0.04 1.68 1.82 3h5lB1 LYS 428 HE2 0.07 -0.10 -0.13 -0.04 2.99 2.79 3h5lB1 LYS 428 HE3 0.05 -0.07 0.06 -0.04 2.99 2.99 3h5lB1 ALA 429 H 0.04 0.47 0.26 -0.55 8.40 8.63 3h5lB1 ALA 429 HA -0.00 0.06 0.29 -0.75 4.34 3.94 3h5lB1 ALA 429 HB3 -0.03 0.02 -0.01 -0.04 1.41 1.35 3h5lB1 GLY 430 H 0.01 0.11 0.07 -0.55 8.43 8.08 3h5lB1 GLY 430 HA2 0.07 0.12 0.81 -0.51 4.01 4.50 3h5lB1 GLY 430 HA3 0.05 0.08 0.32 -0.51 4.01 3.95 3h5lB1 PHE 431 H 0.21 0.11 0.11 -0.55 8.34 8.22 3h5lB1 PHE 431 HA 0.05 0.01 0.49 -0.75 4.62 4.42 3h5lB1 PHE 431 HB2 0.03 -0.02 0.05 -0.04 3.15 3.16 3h5lB1 PHE 431 HB3 -0.03 -0.03 0.03 -0.04 3.06 3.00 3h5lB1 PHE 431 HD2 0.08 0.03 -0.26 -0.04 7.28 7.09 3h5lB1 PHE 431 HE2 0.10 0.00 -0.09 -0.04 7.38 7.35 3h5lB1 PHE 431 HZ -0.09 -0.04 -0.02 -0.04 7.32 7.13 3h5lB1 LYS 432 H -0.58 0.16 0.11 -0.55 8.42 7.55 3h5lB1 LYS 432 HA -0.21 0.15 0.81 -0.75 4.32 4.32 3h5lB1 LYS 432 HB2 -0.13 0.03 -0.05 -0.04 1.87 1.68 3h5lB1 LYS 432 HB3 -0.21 -0.04 0.06 -0.04 1.79 1.55 3h5lB1 LYS 432 HG2 -0.17 0.21 -0.20 -0.04 1.46 1.26 3h5lB1 LYS 432 HG3 -0.12 -0.04 0.03 -0.04 1.46 1.29 3h5lB1 LYS 432 HD2 -0.06 -0.03 -0.01 -0.04 1.69 1.54 3h5lB1 LYS 432 HD3 -0.06 -0.03 -0.03 -0.04 1.68 1.52 3h5lB1 LYS 432 HE2 -0.03 -0.05 -0.01 -0.04 2.99 2.86 3h5lB1 LYS 432 HE3 -0.05 0.02 -0.03 -0.04 2.99 2.90 3h5lB1 MET 433 H -0.16 0.12 0.11 -0.55 8.47 7.98 3h5lB1 MET 433 HA -0.16 0.00 0.42 -0.75 4.52 4.02 3h5lB1 MET 433 HB2 -0.08 0.00 0.13 -0.04 2.15 2.16 3h5lB1 MET 433 HB3 -0.07 0.00 0.05 -0.04 2.03 1.97 3h5lB1 MET 433 HG2 0.07 0.06 0.11 -0.04 2.63 2.82 3h5lB1 MET 433 HG3 0.04 -0.02 0.05 -0.04 2.56 2.59 3h5lB1 MET 433 HE3 0.06 0.03 0.03 -0.04 2.10 2.18 3h5lB1 PRO 434 HA -0.46 0.16 0.55 -0.51 4.44 4.17 3h5lB1 PRO 434 HB2 -2.19 -0.13 0.01 -0.04 2.28 -0.08 3h5lB1 PRO 434 HB3 -2.07 0.10 0.17 -0.04 2.02 0.18 3h5lB1 PRO 434 HG2 -0.39 0.02 0.13 -0.04 2.03 1.74 3h5lB1 PRO 434 HG3 -0.35 0.24 0.21 -0.04 2.03 2.08 3h5lB1 PRO 434 HD2 -0.13 0.05 0.20 -0.04 3.68 3.76 3h5lB1 PRO 434 HD3 -0.28 0.21 0.25 -0.04 3.65 3.79 3h5lB1 PRO 435 HA -0.08 0.10 0.29 -0.51 4.44 4.23 3h5lB1 PRO 435 HB2 0.11 0.04 -0.00 -0.04 2.28 2.39 3h5lB1 PRO 435 HB3 0.02 -0.01 0.10 -0.04 2.02 2.09 3h5lB1 PRO 435 HG2 0.21 0.12 0.08 -0.04 2.03 2.40 3h5lB1 PRO 435 HG3 0.05 -0.03 0.03 -0.04 2.03 2.04 3h5lB1 PRO 435 HD2 -0.29 0.20 0.25 -0.04 3.68 3.80 3h5lB1 PRO 435 HD3 -0.16 0.09 0.11 -0.04 3.65 3.65 3h5lB1 TRP 436 H -0.25 0.08 -0.35 -0.55 7.97 6.90 3h5lB1 TRP 436 HA 0.04 0.15 0.50 -0.75 4.62 4.55 3h5lB1 TRP 436 HB2 0.02 0.06 0.03 -0.04 3.23 3.31 3h5lB1 TRP 436 HB3 0.08 -0.03 0.01 -0.04 3.23 3.26 3h5lB1 TRP 436 HD1 0.19 0.15 -0.32 -0.04 7.22 7.19 3h5lB1 TRP 436 HE1 0.30 0.53 0.11 -0.04 10.20 11.10 3h5lB1 TRP 436 HE3 0.14 0.00 0.02 -0.04 7.59 7.71 3h5lB1 TRP 436 HZ2 0.14 -0.11 0.08 -0.04 7.44 7.51 3h5lB1 TRP 436 HZ3 0.12 0.24 -0.07 -0.04 7.13 7.39 3h5lB1 TRP 436 HH2 0.11 -0.08 -0.24 -0.04 7.19 6.95 3h5lB1 MET 437 H -0.47 0.26 -0.43 -0.55 8.47 7.28 3h5lB1 MET 437 HA 0.09 0.15 0.51 -0.75 4.52 4.51 3h5lB1 MET 437 HB2 -0.15 0.06 -0.00 -0.04 2.15 2.02 3h5lB1 MET 437 HB3 0.03 -0.00 -0.01 -0.04 2.03 2.01 3h5lB1 MET 437 HG2 0.19 -0.04 -0.19 -0.04 2.63 2.55 3h5lB1 MET 437 HG3 -0.48 -0.03 -0.13 -0.04 2.56 1.89 3h5lB1 MET 437 HE3 0.31 0.01 -0.19 -0.04 2.10 2.19