============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. TRP 8 1.040 46.023 58.208 23.540 -99.200 -91.000 TRP6 8 1.020 45.868 57.692 21.211 -99.200 -91.000 PHE 10 1.000 49.334 50.023 32.539 -99.200 -91.000 TRP 11 1.040 44.588 51.977 32.329 -99.200 -91.000 TRP6 11 1.020 44.364 50.386 34.052 -99.200 -91.000 PHE 18 1.000 42.554 39.265 26.454 -99.200 -91.000 PHE 24 1.000 53.070 31.030 24.261 -99.200 -91.000 TYR 26 0.840 44.201 28.897 17.201 -99.200 -91.000 HIS 35 0.900 52.873 14.869 17.743 -99.200 -91.000 TRP 52 1.040 61.298 24.139 14.837 -99.200 -91.000 TRP6 52 1.020 62.578 26.118 14.887 -99.200 -91.000 PHE 54 1.000 54.197 25.193 23.669 -99.200 -91.000 PHE 59 1.000 61.409 35.724 15.254 -99.200 -91.000 TYR 63 0.840 59.195 42.036 14.221 -99.200 -91.000 HIS 72 0.900 57.698 42.328 29.868 -99.200 -91.000 PHE 79 1.000 58.846 37.180 40.891 -99.200 -91.000 PHE 82 1.000 58.177 43.649 41.595 -99.200 -91.000 TYR 95 0.840 52.919 44.747 31.007 -99.200 -91.000 PHE 113 1.000 37.493 27.683 16.493 -99.200 -91.000 TYR 118 0.840 41.383 21.051 25.539 -99.200 -91.000 PHE 121 1.000 44.324 11.778 21.860 -99.200 -91.000 TYR 132 0.840 61.815 12.019 34.524 -99.200 -91.000 PHE 146 1.000 69.998 31.012 35.427 -99.200 -91.000 TYR 150 0.840 72.536 34.119 31.086 -99.200 -91.000 PHE 153 1.000 66.870 40.330 34.004 -99.200 -91.000 PHE 165 1.000 66.761 29.292 17.218 -99.200 -91.000 PHE 168 1.000 63.588 24.646 18.318 -99.200 -91.000 HIS 171 0.900 58.487 24.650 25.130 -99.200 -91.000 PHE 188 1.000 45.001 30.525 36.436 -99.200 -91.000 PHE 194 1.000 42.706 17.795 30.546 -99.200 -91.000 TRP 200 1.040 42.505 22.591 38.618 -99.200 -91.000 TRP6 200 1.020 43.296 24.788 38.230 -99.200 -91.000 TRP 204 1.040 52.910 22.198 43.880 -99.200 -91.000 TRP6 204 1.020 55.227 22.244 44.434 -99.200 -91.000 PHE 206 1.000 53.974 22.520 35.688 -99.200 -91.000 TRP 207 1.040 51.002 29.492 38.889 -99.200 -91.000 TRP6 207 1.020 50.610 31.731 38.345 -99.200 -91.000 PHE 211 1.000 55.905 34.271 39.746 -99.200 -91.000 TYR 220 0.840 75.128 34.393 35.611 -99.200 -91.000 HIS 221 0.900 72.740 41.553 33.395 -99.200 -91.000 TYR 223 0.840 79.141 38.049 42.983 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b5fB1 ASP 28 HA 0.03 -0.08 0.25 -0.75 4.63 4.08 2b5fB1 ASP 28 HB2 0.02 0.06 0.08 -0.04 2.71 2.84 2b5fB1 ASP 28 HB3 0.03 -0.03 0.08 -0.04 2.70 2.73 2b5fB1 LEU 29 H 0.04 0.05 0.17 -0.55 8.37 8.09 2b5fB1 LEU 29 HA 0.10 0.21 0.72 -0.75 4.35 4.63 2b5fB1 LEU 29 HB2 0.06 0.04 -0.06 -0.04 1.64 1.64 2b5fB1 LEU 29 HB3 0.06 -0.01 -0.01 -0.04 1.64 1.65 2b5fB1 LEU 29 HG 0.11 -0.03 0.08 -0.04 1.64 1.77 2b5fB1 LEU 29 HD13 0.10 0.02 0.05 -0.04 0.93 1.05 2b5fB1 LEU 29 HD23 0.05 0.00 -0.01 -0.04 0.89 0.89 2b5fB1 GLY 30 H 0.04 -0.03 0.10 -0.55 8.43 7.98 2b5fB1 GLY 30 HA2 0.04 0.06 0.26 -0.51 4.01 3.86 2b5fB1 GLY 30 HA3 0.02 0.03 0.34 -0.51 4.01 3.88 2b5fB1 GLU 31 H 0.10 0.47 -0.54 -0.55 8.60 8.09 2b5fB1 GLU 31 HA 0.10 -0.02 0.61 -0.75 4.29 4.23 2b5fB1 GLU 31 HB2 -0.03 0.21 -0.22 -0.04 2.09 2.00 2b5fB1 GLU 31 HB3 -0.08 -0.06 -0.18 -0.04 1.99 1.63 2b5fB1 GLU 31 HG2 -0.03 0.01 -0.29 -0.04 2.34 1.99 2b5fB1 GLU 31 HG3 0.03 -0.18 0.07 -0.04 2.34 2.21 2b5fB1 LEU 32 H 0.23 0.01 0.17 -0.55 8.37 8.23 2b5fB1 LEU 32 HA 1.23 0.13 0.55 -0.75 4.35 5.50 2b5fB1 LEU 32 HB2 0.29 -0.03 -0.09 -0.04 1.64 1.76 2b5fB1 LEU 32 HB3 0.36 0.02 0.11 -0.04 1.64 2.09 2b5fB1 LEU 32 HG 0.17 -0.01 -0.03 -0.04 1.64 1.74 2b5fB1 LEU 32 HD13 -0.19 -0.00 0.06 -0.04 0.93 0.76 2b5fB1 LEU 32 HD23 0.58 0.03 -0.01 -0.04 0.89 1.45 2b5fB1 LYS 33 H 0.22 -0.03 0.10 -0.55 8.42 8.15 2b5fB1 LYS 33 HA 0.19 -0.02 0.34 -0.75 4.32 4.08 2b5fB1 LYS 33 HB2 0.20 -0.02 -0.12 -0.04 1.87 1.89 2b5fB1 LYS 33 HB3 0.15 0.01 -0.09 -0.04 1.79 1.81 2b5fB1 LYS 33 HG2 0.06 -0.03 0.02 -0.04 1.46 1.47 2b5fB1 LYS 33 HG3 0.04 0.09 -0.02 -0.04 1.46 1.53 2b5fB1 LYS 33 HD2 0.07 0.05 0.06 -0.04 1.69 1.84 2b5fB1 LYS 33 HD3 0.12 -0.17 0.14 -0.04 1.68 1.73 2b5fB1 LYS 33 HE2 0.00 -0.03 0.09 -0.04 2.99 3.01 2b5fB1 LYS 33 HE3 0.01 0.05 0.05 -0.04 2.99 3.05 2b5fB1 LEU 34 H 0.20 0.07 0.10 -0.55 8.37 8.19 2b5fB1 LEU 34 HA 0.17 0.09 0.40 -0.75 4.35 4.25 2b5fB1 LEU 34 HB2 0.23 -0.01 0.17 -0.04 1.64 1.99 2b5fB1 LEU 34 HB3 0.51 -0.18 0.15 -0.04 1.64 2.07 2b5fB1 LEU 34 HG 0.21 0.04 -0.02 -0.04 1.64 1.83 2b5fB1 LEU 34 HD13 0.11 0.01 0.05 -0.04 0.93 1.06 2b5fB1 LEU 34 HD23 0.35 0.00 0.03 -0.04 0.89 1.23 2b5fB1 TRP 35 H 0.54 -0.03 -0.12 -0.55 7.97 7.81 2b5fB1 TRP 35 HA 0.09 0.22 0.79 -0.75 4.62 4.98 2b5fB1 TRP 35 HB2 0.06 -0.36 0.27 -0.04 3.23 3.16 2b5fB1 TRP 35 HB3 0.06 0.08 0.10 -0.04 3.23 3.42 2b5fB1 TRP 35 HD1 0.05 -0.13 -0.00 -0.04 7.22 7.10 2b5fB1 TRP 35 HE1 0.03 0.02 -0.00 -0.04 10.20 10.20 2b5fB1 TRP 35 HE3 0.03 -0.01 0.00 -0.04 7.59 7.58 2b5fB1 TRP 35 HZ2 0.02 0.01 0.00 -0.04 7.44 7.43 2b5fB1 TRP 35 HZ3 0.02 0.02 -0.00 -0.04 7.13 7.13 2b5fB1 TRP 35 HH2 0.02 0.02 -0.00 -0.04 7.19 7.18 2b5fB1 SER 36 H 0.34 0.14 0.10 -0.55 8.46 8.50 2b5fB1 SER 36 HA 0.17 0.08 0.32 -0.75 4.49 4.31 2b5fB1 SER 36 HB2 0.12 -0.05 -0.08 -0.04 3.95 3.90 2b5fB1 SER 36 HB3 0.08 0.08 0.11 -0.04 3.93 4.16 2b5fB1 PHE 37 H 0.24 1.45 0.94 -0.55 8.34 10.41 2b5fB1 PHE 37 HA -0.01 0.20 1.15 -0.75 4.62 5.20 2b5fB1 PHE 37 HB2 -0.11 0.08 -0.14 -0.04 3.15 2.93 2b5fB1 PHE 37 HB3 -0.21 0.03 -0.01 -0.04 3.06 2.83 2b5fB1 PHE 37 HD2 -0.42 -0.02 -0.02 -0.04 7.28 6.79 2b5fB1 PHE 37 HE2 -0.47 0.05 -0.07 -0.04 7.38 6.86 2b5fB1 PHE 37 HZ -0.37 0.02 -0.05 -0.04 7.32 6.87 2b5fB1 TRP 38 H -0.01 0.44 0.18 -0.55 7.97 8.03 2b5fB1 TRP 38 HA -0.54 0.02 0.42 -0.75 4.62 3.78 2b5fB1 TRP 38 HB2 -0.10 0.13 0.11 -0.04 3.23 3.34 2b5fB1 TRP 38 HB3 -0.16 0.00 0.17 -0.04 3.23 3.20 2b5fB1 TRP 38 HD1 0.02 0.31 -0.07 -0.04 7.22 7.45 2b5fB1 TRP 38 HE1 0.09 -0.22 0.19 -0.04 10.20 10.22 2b5fB1 TRP 38 HE3 -0.24 -0.01 0.04 -0.04 7.59 7.34 2b5fB1 TRP 38 HZ2 0.09 0.10 0.12 -0.04 7.44 7.71 2b5fB1 TRP 38 HZ3 -0.06 -0.01 0.02 -0.04 7.13 7.03 2b5fB1 TRP 38 HH2 0.05 0.01 0.03 -0.04 7.19 7.23 2b5fB1 ARG 39 H 0.06 -0.21 -1.40 -0.55 8.46 6.35 2b5fB1 ARG 39 HA 0.07 0.19 0.66 -0.75 4.34 4.51 2b5fB1 ARG 39 HB2 0.12 0.08 -0.17 -0.04 1.90 1.89 2b5fB1 ARG 39 HB3 0.12 0.05 -0.05 -0.04 1.80 1.88 2b5fB1 ARG 39 HG2 0.19 0.10 -0.27 -0.04 1.67 1.65 2b5fB1 ARG 39 HG3 0.21 -0.09 -0.54 -0.04 1.67 1.21 2b5fB1 ARG 39 HD2 0.47 -0.19 -0.13 -0.04 3.22 3.33 2b5fB1 ARG 39 HD3 0.34 0.05 -0.12 -0.04 3.22 3.45 2b5fB1 ALA 40 H 0.11 0.08 0.03 -0.55 8.40 8.06 2b5fB1 ALA 40 HA 0.05 0.15 0.46 -0.75 4.34 4.25 2b5fB1 ALA 40 HB3 0.31 0.05 0.26 -0.04 1.41 2.00 2b5fB1 ALA 41 H -0.10 0.52 -0.15 -0.55 8.40 8.12 2b5fB1 ALA 41 HA -0.03 0.02 0.40 -0.75 4.34 3.97 2b5fB1 ALA 41 HB3 -0.07 0.02 0.00 -0.04 1.41 1.33 2b5fB1 ILE 42 H 0.01 0.62 -0.81 -0.55 8.25 7.53 2b5fB1 ILE 42 HA 0.10 0.07 0.88 -0.75 4.18 4.48 2b5fB1 ILE 42 HB 0.04 0.11 0.15 -0.04 1.89 2.16 2b5fB1 ILE 42 HG12 -0.05 -0.05 0.02 -0.04 1.49 1.37 2b5fB1 ILE 42 HG13 0.01 0.09 -0.10 -0.04 1.21 1.16 2b5fB1 ILE 42 HG23 0.08 -0.02 -0.06 -0.04 0.93 0.89 2b5fB1 ILE 42 HD13 -0.01 -0.01 0.04 -0.04 0.88 0.86 2b5fB1 ALA 43 H 0.02 0.41 0.04 -0.55 8.40 8.32 2b5fB1 ALA 43 HA 0.03 0.07 0.45 -0.75 4.34 4.15 2b5fB1 ALA 43 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 2b5fB1 GLU 44 H -0.06 0.43 -0.15 -0.55 8.60 8.27 2b5fB1 GLU 44 HA -0.06 -0.01 0.34 -0.75 4.29 3.81 2b5fB1 GLU 44 HB2 -0.05 0.09 0.03 -0.04 2.09 2.12 2b5fB1 GLU 44 HB3 -0.04 -0.05 -0.10 -0.04 1.99 1.75 2b5fB1 GLU 44 HG2 -0.43 0.25 0.08 -0.04 2.34 2.19 2b5fB1 GLU 44 HG3 -0.68 -0.00 0.02 -0.04 2.34 1.63 2b5fB1 PHE 45 H 0.19 0.28 -0.34 -0.55 8.34 7.91 2b5fB1 PHE 45 HA 0.04 0.13 0.30 -0.75 4.62 4.34 2b5fB1 PHE 45 HB2 0.03 0.15 0.24 -0.04 3.15 3.52 2b5fB1 PHE 45 HB3 0.02 0.01 0.20 -0.04 3.06 3.25 2b5fB1 PHE 45 HD2 0.04 0.08 0.07 -0.04 7.28 7.43 2b5fB1 PHE 45 HE2 0.05 -0.02 -0.22 -0.04 7.38 7.15 2b5fB1 PHE 45 HZ 0.05 0.02 -0.08 -0.04 7.32 7.26 2b5fB1 ILE 46 H 0.22 0.41 -0.07 -0.55 8.25 8.26 2b5fB1 ILE 46 HA -0.20 -0.02 0.33 -0.75 4.18 3.54 2b5fB1 ILE 46 HB 0.05 0.16 0.07 -0.04 1.89 2.13 2b5fB1 ILE 46 HG12 0.23 0.07 0.10 -0.04 1.49 1.85 2b5fB1 ILE 46 HG13 0.08 -0.01 0.03 -0.04 1.21 1.28 2b5fB1 ILE 46 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.76 2b5fB1 ILE 46 HD13 0.05 -0.02 0.02 -0.04 0.88 0.88 2b5fB1 ALA 47 H -0.01 0.30 -0.79 -0.55 8.40 7.36 2b5fB1 ALA 47 HA -0.01 0.03 0.47 -0.75 4.34 4.08 2b5fB1 ALA 47 HB3 -0.02 0.03 0.09 -0.04 1.41 1.47 2b5fB1 THR 48 H -0.02 0.70 0.17 -0.55 8.28 8.58 2b5fB1 THR 48 HA 0.03 0.02 0.36 -0.75 4.39 4.05 2b5fB1 THR 48 HB 0.02 0.10 0.05 -0.04 4.32 4.44 2b5fB1 THR 48 HG23 0.11 0.06 -0.03 -0.04 1.22 1.31 2b5fB1 LEU 49 H -0.11 0.40 -0.69 -0.55 8.37 7.42 2b5fB1 LEU 49 HA -0.06 0.18 0.37 -0.75 4.35 4.08 2b5fB1 LEU 49 HB2 -0.43 0.02 -0.03 -0.04 1.64 1.16 2b5fB1 LEU 49 HB3 -0.17 0.13 0.12 -0.04 1.64 1.68 2b5fB1 LEU 49 HG -0.15 0.01 -0.13 -0.04 1.64 1.33 2b5fB1 LEU 49 HD13 -0.25 -0.01 -0.06 -0.04 0.93 0.57 2b5fB1 LEU 49 HD23 -0.07 -0.02 -0.26 -0.04 0.89 0.49 2b5fB1 LEU 50 H -0.03 0.51 0.06 -0.55 8.37 8.37 2b5fB1 LEU 50 HA 0.05 -0.03 0.40 -0.75 4.35 4.01 2b5fB1 LEU 50 HB2 0.02 0.11 0.10 -0.04 1.64 1.82 2b5fB1 LEU 50 HB3 0.00 -0.06 0.14 -0.04 1.64 1.68 2b5fB1 LEU 50 HG -0.05 0.29 0.20 -0.04 1.64 2.04 2b5fB1 LEU 50 HD13 -0.04 -0.02 0.03 -0.04 0.93 0.86 2b5fB1 LEU 50 HD23 -0.12 -0.03 -0.01 -0.04 0.89 0.68 2b5fB1 PHE 51 H 0.17 0.26 -0.84 -0.55 8.34 7.37 2b5fB1 PHE 51 HA -0.05 0.04 0.48 -0.75 4.62 4.33 2b5fB1 PHE 51 HB2 -0.01 0.04 -0.03 -0.04 3.15 3.11 2b5fB1 PHE 51 HB3 -0.01 0.13 0.12 -0.04 3.06 3.26 2b5fB1 PHE 51 HD2 0.01 -0.01 -0.08 -0.04 7.28 7.17 2b5fB1 PHE 51 HE2 0.12 0.02 0.01 -0.04 7.38 7.49 2b5fB1 PHE 51 HZ 0.30 0.02 -0.02 -0.04 7.32 7.58 2b5fB1 LEU 52 H 0.14 0.54 0.06 -0.55 8.37 8.57 2b5fB1 LEU 52 HA -0.25 0.00 0.46 -0.75 4.35 3.81 2b5fB1 LEU 52 HB2 0.07 0.18 0.30 -0.04 1.64 2.14 2b5fB1 LEU 52 HB3 0.00 -0.06 -0.02 -0.04 1.64 1.51 2b5fB1 LEU 52 HG 0.08 0.07 0.12 -0.04 1.64 1.87 2b5fB1 LEU 52 HD13 0.01 0.02 0.11 -0.04 0.93 1.02 2b5fB1 LEU 52 HD23 0.26 -0.03 0.09 -0.04 0.89 1.17 2b5fB1 TYR 53 H 0.06 0.46 -0.28 -0.55 8.29 7.98 2b5fB1 TYR 53 HA -0.11 0.08 0.29 -0.75 4.56 4.07 2b5fB1 TYR 53 HB2 -0.09 0.05 0.04 -0.04 3.06 3.02 2b5fB1 TYR 53 HB3 -0.10 -0.06 0.15 -0.04 2.98 2.93 2b5fB1 TYR 53 HD2 -0.12 0.02 -0.01 -0.04 7.15 7.00 2b5fB1 TYR 53 HE2 -0.28 -0.01 -0.06 -0.04 6.85 6.46 2b5fB1 ILE 54 H 0.11 0.35 -0.02 -0.55 8.25 8.14 2b5fB1 ILE 54 HA -0.27 -0.02 0.27 -0.75 4.18 3.41 2b5fB1 ILE 54 HB -0.18 0.06 0.19 -0.04 1.89 1.92 2b5fB1 ILE 54 HG12 0.13 0.13 0.24 -0.04 1.49 1.95 2b5fB1 ILE 54 HG13 0.01 -0.03 0.10 -0.04 1.21 1.25 2b5fB1 ILE 54 HG23 -0.14 -0.02 -0.08 -0.04 0.93 0.64 2b5fB1 ILE 54 HD13 0.09 -0.03 0.04 -0.04 0.88 0.94 2b5fB1 THR 55 H -0.49 0.48 -0.18 -0.55 8.28 7.54 2b5fB1 THR 55 HA -0.56 -0.02 0.32 -0.75 4.39 3.37 2b5fB1 THR 55 HB -1.62 -0.02 -0.03 -0.04 4.32 2.62 2b5fB1 THR 55 HG23 -1.47 -0.02 -0.14 -0.04 1.22 -0.45 2b5fB1 VAL 56 H -0.33 0.44 0.04 -0.55 8.24 7.84 2b5fB1 VAL 56 HA -0.10 -0.06 0.48 -0.75 4.13 3.70 2b5fB1 VAL 56 HB -0.12 0.25 0.11 -0.04 2.12 2.31 2b5fB1 VAL 56 HG13 0.06 -0.03 -0.05 -0.04 0.97 0.91 2b5fB1 VAL 56 HG23 -0.04 -0.00 0.11 -0.04 0.95 0.98 2b5fB1 ALA 57 H -0.37 0.68 -0.61 -0.55 8.40 7.55 2b5fB1 ALA 57 HA -0.28 -0.03 0.48 -0.75 4.34 3.76 2b5fB1 ALA 57 HB3 -0.77 0.02 -0.04 -0.04 1.41 0.59 2b5fB1 THR 58 H -0.24 0.67 -0.21 -0.55 8.28 7.95 2b5fB1 THR 58 HA -0.11 0.08 0.84 -0.75 4.39 4.45 2b5fB1 THR 58 HB -0.22 0.17 0.19 -0.04 4.32 4.42 2b5fB1 THR 58 HG23 -0.10 -0.04 -0.15 -0.04 1.22 0.89 2b5fB1 VAL 59 H -0.11 0.30 0.08 -0.55 8.24 7.96 2b5fB1 VAL 59 HA -0.03 0.05 0.58 -0.75 4.13 3.98 2b5fB1 VAL 59 HB -0.02 0.04 0.15 -0.04 2.12 2.25 2b5fB1 VAL 59 HG13 -0.01 -0.00 -0.01 -0.04 0.97 0.91 2b5fB1 VAL 59 HG23 0.10 0.04 -0.07 -0.04 0.95 0.98 2b5fB1 ILE 60 H -0.03 0.34 -0.28 -0.55 8.25 7.74 2b5fB1 ILE 60 HA 0.03 0.14 0.59 -0.75 4.18 4.18 2b5fB1 ILE 60 HB 0.04 0.15 0.04 -0.04 1.89 2.07 2b5fB1 ILE 60 HG12 0.09 0.02 -0.09 -0.04 1.49 1.47 2b5fB1 ILE 60 HG13 0.28 0.02 -0.08 -0.04 1.21 1.39 2b5fB1 ILE 60 HG23 0.15 0.00 -0.24 -0.04 0.93 0.79 2b5fB1 ILE 60 HD13 0.08 -0.02 -0.13 -0.04 0.88 0.77 2b5fB1 GLY 61 H -0.01 0.22 -0.39 -0.55 8.43 7.70 2b5fB1 GLY 61 HA2 0.03 0.14 0.43 -0.51 4.01 4.09 2b5fB1 GLY 61 HA3 0.00 0.11 0.31 -0.51 4.01 3.92 2b5fB1 HIS 62 H 0.03 0.01 -0.93 -0.55 8.41 6.97 2b5fB1 HIS 62 HA -0.05 0.02 0.61 -0.75 4.63 4.44 2b5fB1 HIS 62 HB2 -0.05 0.10 -0.16 -0.04 3.26 3.12 2b5fB1 HIS 62 HB3 -0.08 0.13 -0.05 -0.04 3.20 3.15 2b5fB1 HIS 62 HD2 -0.08 0.11 -0.11 -0.04 6.97 6.85 2b5fB1 HIS 62 HE1 -0.02 -0.05 0.01 -0.04 7.75 7.64 2b5fB1 SER 63 H -0.06 0.22 -0.05 -0.55 8.46 8.01 2b5fB1 SER 63 HA -0.48 0.03 0.44 -0.75 4.49 3.73 2b5fB1 SER 63 HB2 -0.40 0.07 0.18 -0.04 3.95 3.75 2b5fB1 SER 63 HB3 -1.15 0.02 0.10 -0.04 3.93 2.85 2b5fB1 LYS 64 H -0.10 0.47 -0.07 -0.55 8.42 8.17 2b5fB1 LYS 64 HA 0.33 0.07 0.35 -0.75 4.32 4.33 2b5fB1 LYS 64 HB2 0.23 0.02 0.10 -0.04 1.87 2.17 2b5fB1 LYS 64 HB3 0.07 -0.03 0.13 -0.04 1.79 1.92 2b5fB1 LYS 64 HG2 0.09 -0.02 0.11 -0.04 1.46 1.60 2b5fB1 LYS 64 HG3 0.17 -0.02 0.02 -0.04 1.46 1.59 2b5fB1 LYS 64 HD2 0.11 -0.04 -0.01 -0.04 1.69 1.71 2b5fB1 LYS 64 HD3 0.07 0.01 -0.00 -0.04 1.68 1.71 2b5fB1 LYS 64 HE2 0.07 -0.02 0.00 -0.04 2.99 3.00 2b5fB1 LYS 64 HE3 0.06 0.00 0.01 -0.04 2.99 3.02 2b5fB1 GLU 65 H -0.14 0.74 -0.57 -0.55 8.60 8.08 2b5fB1 GLU 65 HA -0.02 0.15 0.99 -0.75 4.29 4.66 2b5fB1 GLU 65 HB2 -0.11 0.04 -0.21 -0.04 2.09 1.77 2b5fB1 GLU 65 HB3 -0.17 0.05 -0.03 -0.04 1.99 1.80 2b5fB1 GLU 65 HG2 -0.07 -0.10 -0.08 -0.04 2.34 2.05 2b5fB1 GLU 65 HG3 -0.05 -0.26 -0.18 -0.04 2.34 1.81 2b5fB1 THR 66 H -0.01 0.10 0.10 -0.55 8.28 7.92 2b5fB1 THR 66 HA 0.00 0.19 0.71 -0.75 4.39 4.54 2b5fB1 THR 66 HB 0.01 0.00 0.03 -0.04 4.32 4.32 2b5fB1 THR 66 HG23 0.01 -0.00 -0.10 -0.04 1.22 1.08 2b5fB1 VAL 67 H -0.02 0.03 -0.07 -0.55 8.24 7.63 2b5fB1 VAL 67 HA -0.01 0.18 0.86 -0.75 4.13 4.41 2b5fB1 VAL 67 HB -0.01 -0.01 -0.07 -0.04 2.12 1.99 2b5fB1 VAL 67 HG13 -0.00 0.05 -0.01 -0.04 0.97 0.97 2b5fB1 VAL 67 HG23 -0.00 -0.03 -0.05 -0.04 0.95 0.83 2b5fB1 VAL 68 H -0.01 0.17 0.05 -0.55 8.24 7.89 2b5fB1 VAL 68 HA -0.03 -0.02 0.34 -0.75 4.13 3.66 2b5fB1 VAL 68 HB -0.01 0.01 0.09 -0.04 2.12 2.18 2b5fB1 VAL 68 HG13 -0.02 -0.00 0.02 -0.04 0.97 0.93 2b5fB1 VAL 68 HG23 -0.01 0.01 0.11 -0.04 0.95 1.02 2b5fB1 CYS 69 H -0.03 0.01 0.22 -0.55 8.50 8.15 2b5fB1 CYS 69 HA 0.01 -0.08 0.44 -0.75 4.58 4.19 2b5fB1 CYS 69 HB2 0.00 0.38 0.40 -0.04 2.97 3.71 2b5fB1 CYS 69 HB3 0.01 -0.02 0.03 -0.04 2.97 2.95 2b5fB1 GLY 70 H 0.02 0.18 0.17 -0.55 8.43 8.26 2b5fB1 GLY 70 HA2 0.01 0.02 0.29 -0.51 4.01 3.81 2b5fB1 GLY 70 HA3 0.00 0.11 0.48 -0.51 4.01 4.09 2b5fB1 SER 71 H 0.01 0.04 0.17 -0.55 8.46 8.14 2b5fB1 SER 71 HA 0.07 0.25 0.64 -0.75 4.49 4.69 2b5fB1 SER 71 HB2 0.42 -0.04 0.12 -0.04 3.95 4.40 2b5fB1 SER 71 HB3 -0.08 0.16 0.12 -0.04 3.93 4.09 2b5fB1 VAL 72 H 0.08 0.27 0.15 -0.55 8.24 8.19 2b5fB1 VAL 72 HA 0.03 0.08 0.30 -0.75 4.13 3.78 2b5fB1 VAL 72 HB -0.03 -0.07 -0.05 -0.04 2.12 1.94 2b5fB1 VAL 72 HG13 -0.02 0.02 0.06 -0.04 0.97 0.99 2b5fB1 VAL 72 HG23 -0.02 0.02 0.02 -0.04 0.95 0.93 2b5fB1 GLY 73 H 0.13 -0.02 -0.63 -0.55 8.43 7.37 2b5fB1 GLY 73 HA2 0.21 0.02 0.36 -0.51 4.01 4.09 2b5fB1 GLY 73 HA3 0.06 0.20 0.77 -0.51 4.01 4.53 2b5fB1 LEU 74 H 0.02 0.22 0.12 -0.55 8.37 8.18 2b5fB1 LEU 74 HA -0.20 0.08 0.32 -0.75 4.35 3.78 2b5fB1 LEU 74 HB2 0.02 -0.01 0.15 -0.04 1.64 1.76 2b5fB1 LEU 74 HB3 -0.01 0.08 -0.06 -0.04 1.64 1.61 2b5fB1 LEU 74 HG -0.03 0.03 0.02 -0.04 1.64 1.62 2b5fB1 LEU 74 HD13 0.01 0.01 0.01 -0.04 0.93 0.91 2b5fB1 LEU 74 HD23 0.01 0.02 -0.03 -0.04 0.89 0.85 2b5fB1 LEU 75 H 0.02 0.05 -0.40 -0.55 8.37 7.50 2b5fB1 LEU 75 HA 0.06 0.04 0.36 -0.75 4.35 4.06 2b5fB1 LEU 75 HB2 0.07 -0.01 0.06 -0.04 1.64 1.73 2b5fB1 LEU 75 HB3 0.11 0.06 0.03 -0.04 1.64 1.79 2b5fB1 LEU 75 HG 0.36 0.03 -0.20 -0.04 1.64 1.78 2b5fB1 LEU 75 HD13 0.13 -0.01 0.03 -0.04 0.93 1.04 2b5fB1 LEU 75 HD23 0.19 0.01 -0.02 -0.04 0.89 1.03 2b5fB1 GLY 76 H 0.04 0.49 -0.31 -0.55 8.43 8.11 2b5fB1 GLY 76 HA2 0.16 -0.01 0.36 -0.51 4.01 4.01 2b5fB1 GLY 76 HA3 0.02 0.01 0.13 -0.51 4.01 3.66 2b5fB1 ILE 77 H -0.08 0.26 -0.24 -0.55 8.25 7.64 2b5fB1 ILE 77 HA -0.01 0.04 0.48 -0.75 4.18 3.93 2b5fB1 ILE 77 HB -0.04 0.09 0.12 -0.04 1.89 2.02 2b5fB1 ILE 77 HG12 -0.09 0.08 -0.17 -0.04 1.49 1.27 2b5fB1 ILE 77 HG13 -0.26 -0.08 -0.13 -0.04 1.21 0.70 2b5fB1 ILE 77 HG23 0.21 0.00 -0.17 -0.04 0.93 0.93 2b5fB1 ILE 77 HD13 -0.17 -0.01 -0.02 -0.04 0.88 0.64 2b5fB1 ALA 78 H 0.06 0.62 -0.02 -0.55 8.40 8.51 2b5fB1 ALA 78 HA 0.05 0.02 0.53 -0.75 4.34 4.19 2b5fB1 ALA 78 HB3 0.11 0.05 0.06 -0.04 1.41 1.58 2b5fB1 TRP 79 H 0.12 0.49 -0.25 -0.55 7.97 7.78 2b5fB1 TRP 79 HA -0.58 -0.03 0.44 -0.75 4.62 3.70 2b5fB1 TRP 79 HB2 -0.17 0.15 0.16 -0.04 3.23 3.33 2b5fB1 TRP 79 HB3 -0.25 -0.03 -0.07 -0.04 3.23 2.84 2b5fB1 TRP 79 HD1 -0.08 0.02 -0.15 -0.04 7.22 6.97 2b5fB1 TRP 79 HE1 -0.01 -0.02 -0.04 -0.04 10.20 10.09 2b5fB1 TRP 79 HE3 -0.62 -0.10 0.06 -0.04 7.59 6.89 2b5fB1 TRP 79 HZ2 0.01 0.00 -0.03 -0.04 7.44 7.38 2b5fB1 TRP 79 HZ3 -0.52 -0.02 -0.06 -0.04 7.13 6.49 2b5fB1 TRP 79 HH2 -0.11 0.01 -0.03 -0.04 7.19 7.01 2b5fB1 ALA 80 H 0.04 0.49 -0.15 -0.55 8.40 8.24 2b5fB1 ALA 80 HA -0.08 -0.01 0.45 -0.75 4.34 3.95 2b5fB1 ALA 80 HB3 -0.22 0.04 0.09 -0.04 1.41 1.28 2b5fB1 PHE 81 H 0.04 0.45 -0.20 -0.55 8.34 8.07 2b5fB1 PHE 81 HA -0.18 0.04 0.38 -0.75 4.62 4.11 2b5fB1 PHE 81 HB2 -0.74 0.10 0.15 -0.04 3.15 2.62 2b5fB1 PHE 81 HB3 -0.51 -0.01 -0.05 -0.04 3.06 2.45 2b5fB1 PHE 81 HD2 -0.13 0.14 0.00 -0.04 7.28 7.24 2b5fB1 PHE 81 HE2 -0.11 -0.04 -0.04 -0.04 7.38 7.15 2b5fB1 PHE 81 HZ -0.10 0.03 -0.03 -0.04 7.32 7.18 2b5fB1 GLY 82 H -0.01 0.57 0.02 -0.55 8.43 8.45 2b5fB1 GLY 82 HA2 0.11 0.05 0.52 -0.51 4.01 4.18 2b5fB1 GLY 82 HA3 -0.02 0.04 0.41 -0.51 4.01 3.94 2b5fB1 GLY 83 H 0.09 0.66 -0.06 -0.55 8.43 8.57 2b5fB1 GLY 83 HA2 0.25 -0.04 0.44 -0.51 4.01 4.14 2b5fB1 GLY 83 HA3 0.14 0.14 0.33 -0.51 4.01 4.11 2b5fB1 MET 84 H 0.08 0.53 -0.24 -0.55 8.47 8.29 2b5fB1 MET 84 HA 0.07 -0.01 0.50 -0.75 4.52 4.33 2b5fB1 MET 84 HB2 0.05 0.24 0.19 -0.04 2.15 2.59 2b5fB1 MET 84 HB3 0.23 -0.08 -0.01 -0.04 2.03 2.13 2b5fB1 MET 84 HG2 -0.07 0.05 0.10 -0.04 2.63 2.67 2b5fB1 MET 84 HG3 -0.13 -0.03 0.10 -0.04 2.56 2.46 2b5fB1 MET 84 HE3 0.05 -0.01 -0.07 -0.04 2.10 2.03 2b5fB1 ILE 85 H 0.23 0.46 -0.22 -0.55 8.25 8.17 2b5fB1 ILE 85 HA 0.06 0.01 0.45 -0.75 4.18 3.94 2b5fB1 ILE 85 HB 0.17 0.16 0.14 -0.04 1.89 2.32 2b5fB1 ILE 85 HG12 0.47 0.20 0.07 -0.04 1.49 2.19 2b5fB1 ILE 85 HG13 0.14 -0.02 -0.02 -0.04 1.21 1.27 2b5fB1 ILE 85 HG23 0.07 -0.02 -0.19 -0.04 0.93 0.75 2b5fB1 ILE 85 HD13 -0.48 -0.01 -0.05 -0.04 0.88 0.30 2b5fB1 PHE 86 H 0.28 0.53 -0.14 -0.55 8.34 8.46 2b5fB1 PHE 86 HA 0.09 -0.04 0.30 -0.75 4.62 4.22 2b5fB1 PHE 86 HB2 0.13 -0.12 0.09 -0.04 3.15 3.22 2b5fB1 PHE 86 HB3 0.09 0.18 0.21 -0.04 3.06 3.50 2b5fB1 PHE 86 HD2 0.07 -0.03 0.01 -0.04 7.28 7.30 2b5fB1 PHE 86 HE2 0.00 -0.01 0.03 -0.04 7.38 7.36 2b5fB1 PHE 86 HZ -0.08 0.02 0.01 -0.04 7.32 7.23 2b5fB1 VAL 87 H 0.02 0.57 -0.09 -0.55 8.24 8.18 2b5fB1 VAL 87 HA -0.49 -0.00 0.37 -0.75 4.13 3.26 2b5fB1 VAL 87 HB -0.02 0.08 0.20 -0.04 2.12 2.35 2b5fB1 VAL 87 HG13 -0.06 -0.02 -0.09 -0.04 0.97 0.75 2b5fB1 VAL 87 HG23 -0.07 0.04 0.07 -0.04 0.95 0.94 2b5fB1 LEU 88 H 0.02 0.67 -0.19 -0.55 8.37 8.33 2b5fB1 LEU 88 HA -0.00 -0.02 0.32 -0.75 4.35 3.89 2b5fB1 LEU 88 HB2 0.01 0.12 0.08 -0.04 1.64 1.80 2b5fB1 LEU 88 HB3 -0.01 -0.12 -0.08 -0.04 1.64 1.38 2b5fB1 LEU 88 HG 0.05 0.07 0.05 -0.04 1.64 1.78 2b5fB1 LEU 88 HD13 0.15 -0.01 -0.17 -0.04 0.93 0.85 2b5fB1 LEU 88 HD23 0.02 -0.04 -0.05 -0.04 0.89 0.79 2b5fB1 VAL 89 H 0.02 0.72 -0.08 -0.55 8.24 8.35 2b5fB1 VAL 89 HA -0.00 -0.06 0.41 -0.75 4.13 3.73 2b5fB1 VAL 89 HB 0.08 0.01 0.06 -0.04 2.12 2.23 2b5fB1 VAL 89 HG13 0.02 0.02 -0.11 -0.04 0.97 0.86 2b5fB1 VAL 89 HG23 0.01 0.06 -0.01 -0.04 0.95 0.97 2b5fB1 TYR 90 H 0.03 0.59 -0.19 -0.55 8.29 8.17 2b5fB1 TYR 90 HA -0.05 -0.01 0.47 -0.75 4.56 4.21 2b5fB1 TYR 90 HB2 -0.34 -0.01 0.15 -0.04 3.06 2.82 2b5fB1 TYR 90 HB3 -0.30 0.17 0.20 -0.04 2.98 3.01 2b5fB1 TYR 90 HD2 -0.07 0.02 -0.04 -0.04 7.15 7.02 2b5fB1 TYR 90 HE2 -0.02 -0.02 -0.01 -0.04 6.85 6.77 2b5fB1 CYS 91 H 0.03 0.51 -0.12 -0.55 8.50 8.37 2b5fB1 CYS 91 HA -0.09 0.05 0.47 -0.75 4.58 4.25 2b5fB1 CYS 91 HB2 0.00 0.05 0.04 -0.04 2.97 3.03 2b5fB1 CYS 91 HB3 -0.00 -0.08 -0.04 -0.04 2.97 2.81 2b5fB1 THR 92 H -0.03 0.72 -0.10 -0.55 8.28 8.32 2b5fB1 THR 92 HA -0.03 0.10 0.76 -0.75 4.39 4.47 2b5fB1 THR 92 HB -0.02 -0.20 0.06 -0.04 4.32 4.11 2b5fB1 THR 92 HG23 -0.01 0.03 -0.10 -0.04 1.22 1.09 2b5fB1 ALA 93 H -0.10 0.31 -0.55 -0.55 8.40 7.51 2b5fB1 ALA 93 HA -0.03 0.11 0.27 -0.75 4.34 3.94 2b5fB1 ALA 93 HB3 -0.13 0.02 0.15 -0.04 1.41 1.41 2b5fB1 GLY 94 H -0.08 0.21 0.00 -0.55 8.43 8.01 2b5fB1 GLY 94 HA2 -0.02 0.13 0.41 -0.51 4.01 4.03 2b5fB1 GLY 94 HA3 -0.04 0.04 0.33 -0.51 4.01 3.83 2b5fB1 ILE 95 H -0.02 0.14 -0.98 -0.55 8.25 6.85 2b5fB1 ILE 95 HA 0.01 0.22 0.82 -0.75 4.18 4.48 2b5fB1 ILE 95 HB -0.00 -0.00 -0.04 -0.04 1.89 1.80 2b5fB1 ILE 95 HG12 -0.03 -0.10 -0.21 -0.04 1.49 1.11 2b5fB1 ILE 95 HG13 -0.02 0.15 0.02 -0.04 1.21 1.32 2b5fB1 ILE 95 HG23 0.03 -0.02 0.02 -0.04 0.93 0.92 2b5fB1 ILE 95 HD13 -0.01 0.01 -0.19 -0.04 0.88 0.65 2b5fB1 SER 96 H 0.03 0.14 0.13 -0.55 8.46 8.21 2b5fB1 SER 96 HA 0.10 0.10 0.47 -0.75 4.49 4.41 2b5fB1 SER 96 HB2 -0.21 -0.06 0.19 -0.04 3.95 3.83 2b5fB1 SER 96 HB3 -0.02 0.11 0.02 -0.04 3.93 4.00 2b5fB1 GLY 97 H 0.06 0.24 0.25 -0.55 8.43 8.43 2b5fB1 GLY 97 HA2 0.12 0.11 0.38 -0.51 4.01 4.11 2b5fB1 GLY 97 HA3 0.29 0.11 0.76 -0.51 4.01 4.66 2b5fB1 GLY 98 H 0.08 -0.02 -0.24 -0.55 8.43 7.70 2b5fB1 GLY 98 HA2 0.03 -0.08 0.13 -0.51 4.01 3.58 2b5fB1 GLY 98 HA3 0.03 0.15 0.24 -0.51 4.01 3.92 2b5fB1 HIS 99 H 0.15 -0.05 -0.12 -0.55 8.41 7.85 2b5fB1 HIS 99 HA -0.02 0.23 0.25 -0.75 4.63 4.34 2b5fB1 HIS 99 HB2 0.05 -0.09 0.03 -0.04 3.26 3.21 2b5fB1 HIS 99 HB3 0.06 -0.08 -0.04 -0.04 3.20 3.10 2b5fB1 HIS 99 HD2 0.13 -0.16 -0.10 -0.04 6.97 6.80 2b5fB1 HIS 99 HE1 0.03 0.07 -0.03 -0.04 7.75 7.77 2b5fB1 ILE 100 H 0.02 0.03 0.02 -0.55 8.25 7.77 2b5fB1 ILE 100 HA -0.06 -0.03 0.27 -0.75 4.18 3.61 2b5fB1 ILE 100 HB -0.25 0.17 0.05 -0.04 1.89 1.82 2b5fB1 ILE 100 HG12 -0.05 -0.19 -1.46 -0.04 1.49 -0.25 2b5fB1 ILE 100 HG13 -0.10 0.11 -0.39 -0.04 1.21 0.79 2b5fB1 ILE 100 HG23 -0.31 -0.01 -0.05 -0.04 0.93 0.51 2b5fB1 ILE 100 HD13 -0.05 -0.01 -0.29 -0.04 0.88 0.49 2b5fB1 ASN 101 H 0.05 0.02 -0.50 -0.55 8.53 7.56 2b5fB1 ASN 101 HA -0.01 0.04 0.68 -0.75 4.76 4.71 2b5fB1 ASN 101 HB2 -0.09 0.31 -0.31 -0.04 2.88 2.76 2b5fB1 ASN 101 HB3 -0.02 0.10 -0.07 -0.04 2.79 2.75 2b5fB1 ASN 101 HD21 0.03 0.68 0.34 -0.04 7.03 8.04 2b5fB1 ASN 101 HD22 -0.00 0.08 0.05 -0.04 7.74 7.82 2b5fB1 PRO 102 HA 0.16 0.08 0.47 -0.51 4.44 4.64 2b5fB1 PRO 102 HB2 0.18 0.05 0.08 -0.04 2.28 2.55 2b5fB1 PRO 102 HB3 0.28 0.10 0.13 -0.04 2.02 2.49 2b5fB1 PRO 102 HG2 -0.06 0.02 0.09 -0.04 2.03 2.04 2b5fB1 PRO 102 HG3 0.14 0.13 0.11 -0.04 2.03 2.37 2b5fB1 PRO 102 HD2 -0.03 -0.09 0.25 -0.04 3.68 3.77 2b5fB1 PRO 102 HD3 0.05 0.22 0.09 -0.04 3.65 3.96 2b5fB1 ALA 103 H 0.08 0.10 -0.25 -0.55 8.40 7.78 2b5fB1 ALA 103 HA -0.04 0.09 0.32 -0.75 4.34 3.95 2b5fB1 ALA 103 HB3 0.13 0.06 -0.06 -0.04 1.41 1.49 2b5fB1 VAL 104 H 0.04 0.13 -0.23 -0.55 8.24 7.62 2b5fB1 VAL 104 HA -0.05 0.12 0.48 -0.75 4.13 3.92 2b5fB1 VAL 104 HB -0.02 0.02 0.11 -0.04 2.12 2.19 2b5fB1 VAL 104 HG13 -0.30 0.04 -0.13 -0.04 0.97 0.53 2b5fB1 VAL 104 HG23 -0.05 0.02 -0.00 -0.04 0.95 0.87 2b5fB1 THR 105 H 0.14 0.37 -0.09 -0.55 8.28 8.16 2b5fB1 THR 105 HA 0.36 0.09 0.36 -0.75 4.39 4.45 2b5fB1 THR 105 HB 0.18 0.06 0.12 -0.04 4.32 4.64 2b5fB1 THR 105 HG23 0.11 0.02 -0.03 -0.04 1.22 1.28 2b5fB1 PHE 106 H 0.14 0.50 -0.27 -0.55 8.34 8.15 2b5fB1 PHE 106 HA -0.00 -0.03 0.30 -0.75 4.62 4.13 2b5fB1 PHE 106 HB2 -0.64 0.04 0.11 -0.04 3.15 2.62 2b5fB1 PHE 106 HB3 -0.40 0.10 0.14 -0.04 3.06 2.86 2b5fB1 PHE 106 HD2 -0.21 -0.00 -0.00 -0.04 7.28 7.03 2b5fB1 PHE 106 HE2 0.14 0.05 -0.01 -0.04 7.38 7.52 2b5fB1 PHE 106 HZ 0.18 0.00 -0.03 -0.04 7.32 7.43 2b5fB1 GLY 107 H 0.05 0.58 -0.12 -0.55 8.43 8.38 2b5fB1 GLY 107 HA2 -0.08 -0.00 0.30 -0.51 4.01 3.72 2b5fB1 GLY 107 HA3 0.04 0.10 0.27 -0.51 4.01 3.92 2b5fB1 LEU 108 H -0.03 0.49 -0.26 -0.55 8.37 8.03 2b5fB1 LEU 108 HA 0.01 0.11 0.32 -0.75 4.35 4.04 2b5fB1 LEU 108 HB2 0.09 0.03 0.06 -0.04 1.64 1.78 2b5fB1 LEU 108 HB3 0.03 -0.04 -0.09 -0.04 1.64 1.50 2b5fB1 LEU 108 HG -0.34 0.04 -0.03 -0.04 1.64 1.26 2b5fB1 LEU 108 HD13 -0.19 -0.01 -0.13 -0.04 0.93 0.56 2b5fB1 LEU 108 HD23 -0.41 0.02 -0.09 -0.04 0.89 0.36 2b5fB1 PHE 109 H 0.14 0.61 -0.15 -0.55 8.34 8.39 2b5fB1 PHE 109 HA -0.05 0.00 0.40 -0.75 4.62 4.22 2b5fB1 PHE 109 HB2 -0.01 -0.06 0.01 -0.04 3.15 3.04 2b5fB1 PHE 109 HB3 -0.10 0.20 0.18 -0.04 3.06 3.29 2b5fB1 PHE 109 HD2 -0.11 0.10 -0.15 -0.04 7.28 7.08 2b5fB1 PHE 109 HE2 0.04 -0.08 -0.02 -0.04 7.38 7.28 2b5fB1 PHE 109 HZ 0.04 -0.02 -0.01 -0.04 7.32 7.30 2b5fB1 LEU 110 H -0.17 0.61 -0.14 -0.55 8.37 8.12 2b5fB1 LEU 110 HA -0.51 -0.02 0.48 -0.75 4.35 3.54 2b5fB1 LEU 110 HB2 -0.32 0.16 0.13 -0.04 1.64 1.57 2b5fB1 LEU 110 HB3 -0.22 -0.04 0.20 -0.04 1.64 1.55 2b5fB1 LEU 110 HG -0.72 -0.00 0.03 -0.04 1.64 0.91 2b5fB1 LEU 110 HD13 -0.54 -0.02 -0.01 -0.04 0.93 0.31 2b5fB1 LEU 110 HD23 -0.15 -0.02 0.04 -0.04 0.89 0.73 2b5fB1 ALA 111 H -0.14 0.10 -1.25 -0.55 8.40 6.56 2b5fB1 ALA 111 HA -0.08 0.15 0.78 -0.75 4.34 4.43 2b5fB1 ALA 111 HB3 0.16 0.07 0.06 -0.04 1.41 1.67 2b5fB1 ARG 112 H -0.24 0.42 0.02 -0.55 8.46 8.10 2b5fB1 ARG 112 HA -0.15 -0.02 0.38 -0.75 4.34 3.80 2b5fB1 ARG 112 HB2 -0.13 -0.04 0.01 -0.04 1.90 1.70 2b5fB1 ARG 112 HB3 -0.09 0.19 -0.17 -0.04 1.80 1.69 2b5fB1 ARG 112 HG2 -0.06 -0.00 0.07 -0.04 1.67 1.64 2b5fB1 ARG 112 HG3 -0.06 0.01 0.23 -0.04 1.67 1.81 2b5fB1 ARG 112 HD2 -0.07 -0.04 0.04 -0.04 3.22 3.10 2b5fB1 ARG 112 HD3 -0.08 -0.01 0.04 -0.04 3.22 3.13 2b5fB1 LYS 113 H -0.04 0.30 -0.14 -0.55 8.42 7.99 2b5fB1 LYS 113 HA -0.02 0.17 0.82 -0.75 4.32 4.53 2b5fB1 LYS 113 HB2 0.03 0.19 0.02 -0.04 1.87 2.06 2b5fB1 LYS 113 HB3 0.01 -0.10 0.05 -0.04 1.79 1.71 2b5fB1 LYS 113 HG2 0.01 0.20 -0.14 -0.04 1.46 1.49 2b5fB1 LYS 113 HG3 0.08 0.00 -0.01 -0.04 1.46 1.49 2b5fB1 LYS 113 HD2 0.00 0.01 0.03 -0.04 1.69 1.68 2b5fB1 LYS 113 HD3 -0.00 -0.06 0.05 -0.04 1.68 1.63 2b5fB1 LYS 113 HE2 -0.01 -0.07 0.05 -0.04 2.99 2.91 2b5fB1 LYS 113 HE3 -0.02 -0.03 0.14 -0.04 2.99 3.04 2b5fB1 VAL 114 H -0.01 0.19 0.03 -0.55 8.24 7.90 2b5fB1 VAL 114 HA -0.05 0.11 0.49 -0.75 4.13 3.92 2b5fB1 VAL 114 HB 0.08 -0.03 -0.16 -0.04 2.12 1.96 2b5fB1 VAL 114 HG13 -0.19 -0.01 -0.02 -0.04 0.97 0.71 2b5fB1 VAL 114 HG23 0.05 0.06 -0.41 -0.04 0.95 0.60 2b5fB1 SER 115 H -0.09 0.10 0.08 -0.55 8.46 8.00 2b5fB1 SER 115 HA 0.09 0.27 0.64 -0.75 4.49 4.73 2b5fB1 SER 115 HB2 -0.01 -0.01 0.15 -0.04 3.95 4.03 2b5fB1 SER 115 HB3 -0.06 0.14 0.07 -0.04 3.93 4.03 2b5fB1 LEU 116 H 0.16 0.21 0.18 -0.55 8.37 8.38 2b5fB1 LEU 116 HA -0.25 0.13 0.47 -0.75 4.35 3.95 2b5fB1 LEU 116 HB2 0.22 0.08 0.15 -0.04 1.64 2.06 2b5fB1 LEU 116 HB3 0.06 -0.01 0.16 -0.04 1.64 1.80 2b5fB1 LEU 116 HG -0.05 -0.01 -0.18 -0.04 1.64 1.36 2b5fB1 LEU 116 HD13 -0.37 -0.00 0.05 -0.04 0.93 0.56 2b5fB1 LEU 116 HD23 0.05 0.02 0.01 -0.04 0.89 0.93 2b5fB1 LEU 117 H -0.03 0.10 -0.07 -0.55 8.37 7.82 2b5fB1 LEU 117 HA -0.01 0.12 0.34 -0.75 4.35 4.04 2b5fB1 LEU 117 HB2 -0.01 0.11 0.05 -0.04 1.64 1.75 2b5fB1 LEU 117 HB3 -0.09 -0.10 0.01 -0.04 1.64 1.42 2b5fB1 LEU 117 HG -0.04 -0.04 -0.29 -0.04 1.64 1.24 2b5fB1 LEU 117 HD13 0.09 0.03 0.04 -0.04 0.93 1.05 2b5fB1 LEU 117 HD23 0.03 0.05 -0.13 -0.04 0.89 0.80 2b5fB1 ARG 118 H -0.20 0.04 -0.26 -0.55 8.46 7.49 2b5fB1 ARG 118 HA -0.24 0.05 0.50 -0.75 4.34 3.89 2b5fB1 ARG 118 HB2 -0.51 -0.02 0.07 -0.04 1.90 1.41 2b5fB1 ARG 118 HB3 -0.34 0.01 0.06 -0.04 1.80 1.49 2b5fB1 ARG 118 HG2 -1.14 0.02 -0.21 -0.04 1.67 0.31 2b5fB1 ARG 118 HG3 -0.64 -0.04 0.04 -0.04 1.67 0.98 2b5fB1 ARG 118 HD2 -0.39 0.03 0.00 -0.04 3.22 2.82 2b5fB1 ARG 118 HD3 -0.43 0.09 -0.00 -0.04 3.22 2.83 2b5fB1 ALA 119 H -0.16 0.62 -0.23 -0.55 8.40 8.08 2b5fB1 ALA 119 HA -0.13 0.00 0.40 -0.75 4.34 3.86 2b5fB1 ALA 119 HB3 -0.15 0.04 0.03 -0.04 1.41 1.29 2b5fB1 LEU 120 H -0.06 0.60 -0.11 -0.55 8.37 8.25 2b5fB1 LEU 120 HA 0.05 -0.00 0.36 -0.75 4.35 4.01 2b5fB1 LEU 120 HB2 0.02 0.11 0.17 -0.04 1.64 1.89 2b5fB1 LEU 120 HB3 0.05 -0.03 -0.03 -0.04 1.64 1.59 2b5fB1 LEU 120 HG -0.04 0.11 0.00 -0.04 1.64 1.67 2b5fB1 LEU 120 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.89 2b5fB1 LEU 120 HD23 -0.03 -0.03 -0.02 -0.04 0.89 0.77 2b5fB1 VAL 121 H 0.06 0.54 -0.09 -0.55 8.24 8.21 2b5fB1 VAL 121 HA 0.13 0.02 0.46 -0.75 4.13 3.99 2b5fB1 VAL 121 HB 0.22 0.09 0.20 -0.04 2.12 2.59 2b5fB1 VAL 121 HG13 -0.04 -0.02 -0.04 -0.04 0.97 0.82 2b5fB1 VAL 121 HG23 0.08 0.02 0.05 -0.04 0.95 1.06 2b5fB1 TYR 122 H 0.18 0.71 -0.21 -0.55 8.29 8.41 2b5fB1 TYR 122 HA 0.07 -0.02 0.34 -0.75 4.56 4.19 2b5fB1 TYR 122 HB2 0.02 0.20 0.17 -0.04 3.06 3.40 2b5fB1 TYR 122 HB3 0.03 -0.15 -0.08 -0.04 2.98 2.74 2b5fB1 TYR 122 HD2 -0.10 -0.08 -0.06 -0.04 7.15 6.86 2b5fB1 TYR 122 HE2 -0.14 0.09 0.01 -0.04 6.85 6.77 2b5fB1 MET 123 H 0.18 0.65 -0.07 -0.55 8.47 8.68 2b5fB1 MET 123 HA 0.19 -0.09 0.44 -0.75 4.52 4.31 2b5fB1 MET 123 HB2 0.16 0.13 0.17 -0.04 2.15 2.57 2b5fB1 MET 123 HB3 0.24 -0.08 0.10 -0.04 2.03 2.26 2b5fB1 MET 123 HG2 0.20 -0.18 0.09 -0.04 2.63 2.70 2b5fB1 MET 123 HG3 0.15 0.38 0.11 -0.04 2.56 3.16 2b5fB1 MET 123 HE3 0.12 0.02 -0.04 -0.04 2.10 2.17 2b5fB1 ILE 124 H 0.16 0.52 -0.29 -0.55 8.25 8.09 2b5fB1 ILE 124 HA 0.16 0.00 0.28 -0.75 4.18 3.87 2b5fB1 ILE 124 HB 0.13 0.13 0.18 -0.04 1.89 2.29 2b5fB1 ILE 124 HG12 0.09 -0.05 0.00 -0.04 1.49 1.50 2b5fB1 ILE 124 HG13 0.11 0.05 0.04 -0.04 1.21 1.37 2b5fB1 ILE 124 HG23 0.11 -0.01 -0.13 -0.04 0.93 0.87 2b5fB1 ILE 124 HD13 0.09 -0.01 -0.05 -0.04 0.88 0.87 2b5fB1 ALA 125 H 0.16 0.62 0.00 -0.55 8.40 8.64 2b5fB1 ALA 125 HA 0.19 0.02 0.50 -0.75 4.34 4.29 2b5fB1 ALA 125 HB3 0.13 0.01 0.22 -0.04 1.41 1.73 2b5fB1 GLN 126 H 0.17 0.53 -0.35 -0.55 8.47 8.27 2b5fB1 GLN 126 HA 0.12 0.04 0.21 -0.75 4.36 3.97 2b5fB1 GLN 126 HB2 0.14 0.10 0.09 -0.04 2.15 2.44 2b5fB1 GLN 126 HB3 0.10 -0.08 -0.16 -0.04 2.02 1.83 2b5fB1 GLN 126 HG2 0.04 -0.11 -0.15 -0.04 2.40 2.14 2b5fB1 GLN 126 HG3 0.07 0.09 -0.06 -0.04 2.39 2.44 2b5fB1 GLN 126 HE21 0.21 0.08 -0.22 -0.04 6.97 7.00 2b5fB1 GLN 126 HE22 0.05 -0.06 -0.08 -0.04 7.69 7.56 2b5fB1 CYS 127 H 0.22 0.64 0.00 -0.55 8.50 8.81 2b5fB1 CYS 127 HA 0.33 -0.02 0.54 -0.75 4.58 4.67 2b5fB1 CYS 127 HB2 0.25 0.12 0.19 -0.04 2.97 3.49 2b5fB1 CYS 127 HB3 0.46 -0.01 0.03 -0.04 2.97 3.40 2b5fB1 LEU 128 H 0.27 0.63 -0.12 -0.55 8.37 8.61 2b5fB1 LEU 128 HA 0.28 0.02 0.42 -0.75 4.35 4.31 2b5fB1 LEU 128 HB2 0.33 0.09 0.13 -0.04 1.64 2.15 2b5fB1 LEU 128 HB3 0.34 -0.04 -0.00 -0.04 1.64 1.90 2b5fB1 LEU 128 HG 0.20 0.14 0.08 -0.04 1.64 2.01 2b5fB1 LEU 128 HD13 0.07 -0.02 -0.05 -0.04 0.93 0.89 2b5fB1 LEU 128 HD23 0.18 -0.01 -0.01 -0.04 0.89 1.01 2b5fB1 GLY 129 H 0.31 0.55 -0.14 -0.55 8.43 8.60 2b5fB1 GLY 129 HA2 -0.41 -0.01 0.36 -0.51 4.01 3.43 2b5fB1 GLY 129 HA3 -0.17 0.13 0.24 -0.51 4.01 3.70 2b5fB1 ALA 130 H 0.14 0.58 -0.22 -0.55 8.40 8.35 2b5fB1 ALA 130 HA 0.10 0.09 0.46 -0.75 4.34 4.24 2b5fB1 ALA 130 HB3 0.19 0.01 0.08 -0.04 1.41 1.65 2b5fB1 ILE 131 H 0.17 0.48 -0.18 -0.55 8.25 8.17 2b5fB1 ILE 131 HA 0.06 0.06 0.46 -0.75 4.18 4.01 2b5fB1 ILE 131 HB 0.15 0.12 0.18 -0.04 1.89 2.30 2b5fB1 ILE 131 HG12 -0.01 -0.02 0.05 -0.04 1.49 1.47 2b5fB1 ILE 131 HG13 0.17 0.09 0.10 -0.04 1.21 1.52 2b5fB1 ILE 131 HG23 0.08 -0.01 -0.11 -0.04 0.93 0.84 2b5fB1 ILE 131 HD13 0.24 -0.03 -0.07 -0.04 0.88 0.97 2b5fB1 CYS 132 H 0.09 0.49 -0.17 -0.55 8.50 8.36 2b5fB1 CYS 132 HA 0.07 -0.02 0.23 -0.75 4.58 4.10 2b5fB1 CYS 132 HB2 -0.06 0.11 0.09 -0.04 2.97 3.07 2b5fB1 CYS 132 HB3 0.02 -0.06 -0.05 -0.04 2.97 2.84 2b5fB1 GLY 133 H 0.02 0.47 -0.28 -0.55 8.43 8.09 2b5fB1 GLY 133 HA2 0.04 -0.05 0.37 -0.51 4.01 3.86 2b5fB1 GLY 133 HA3 0.03 0.06 0.33 -0.51 4.01 3.92 2b5fB1 VAL 134 H 0.02 0.42 -0.12 -0.55 8.24 8.02 2b5fB1 VAL 134 HA -0.06 0.01 0.29 -0.75 4.13 3.61 2b5fB1 VAL 134 HB 0.01 0.08 0.11 -0.04 2.12 2.27 2b5fB1 VAL 134 HG13 -0.06 -0.01 -0.13 -0.04 0.97 0.72 2b5fB1 VAL 134 HG23 0.03 0.04 -0.06 -0.04 0.95 0.91 2b5fB1 GLY 135 H 0.01 0.53 -0.04 -0.55 8.43 8.38 2b5fB1 GLY 135 HA2 -0.04 0.03 0.28 -0.51 4.01 3.77 2b5fB1 GLY 135 HA3 0.01 0.04 0.24 -0.51 4.01 3.79 2b5fB1 LEU 136 H 0.06 0.38 -0.41 -0.55 8.37 7.85 2b5fB1 LEU 136 HA 0.10 -0.01 0.36 -0.75 4.35 4.05 2b5fB1 LEU 136 HB2 0.19 0.25 0.11 -0.04 1.64 2.15 2b5fB1 LEU 136 HB3 0.51 -0.08 -0.03 -0.04 1.64 1.99 2b5fB1 LEU 136 HG 0.09 -0.04 -0.03 -0.04 1.64 1.62 2b5fB1 LEU 136 HD13 0.07 0.08 -0.00 -0.04 0.93 1.04 2b5fB1 LEU 136 HD23 0.23 -0.02 -0.02 -0.04 0.89 1.03 2b5fB1 VAL 137 H 0.06 0.44 0.00 -0.55 8.24 8.19 2b5fB1 VAL 137 HA 0.10 -0.04 0.37 -0.75 4.13 3.80 2b5fB1 VAL 137 HB -0.24 0.11 0.08 -0.04 2.12 2.04 2b5fB1 VAL 137 HG13 -0.08 -0.01 -0.13 -0.04 0.97 0.71 2b5fB1 VAL 137 HG23 -0.13 0.05 -0.00 -0.04 0.95 0.83 2b5fB1 LYS 138 H -0.24 0.57 -0.45 -0.55 8.42 7.75 2b5fB1 LYS 138 HA -0.12 0.06 0.21 -0.75 4.32 3.72 2b5fB1 LYS 138 HB2 -1.25 -0.06 -0.05 -0.04 1.87 0.48 2b5fB1 LYS 138 HB3 -0.29 0.13 0.00 -0.04 1.79 1.59 2b5fB1 LYS 138 HG2 0.03 -0.05 0.25 -0.04 1.46 1.65 2b5fB1 LYS 138 HG3 0.26 -0.04 0.07 -0.04 1.46 1.71 2b5fB1 LYS 138 HD2 0.29 0.07 -0.01 -0.04 1.69 2.00 2b5fB1 LYS 138 HD3 -0.00 -0.00 0.00 -0.04 1.68 1.63 2b5fB1 LYS 138 HE2 0.05 -0.05 0.08 -0.04 2.99 3.03 2b5fB1 LYS 138 HE3 0.11 -0.02 0.05 -0.04 2.99 3.08 2b5fB1 ALA 139 H 0.06 0.30 -0.60 -0.55 8.40 7.61 2b5fB1 ALA 139 HA -0.05 0.08 0.75 -0.75 4.34 4.36 2b5fB1 ALA 139 HB3 -0.14 0.02 0.06 -0.04 1.41 1.30 2b5fB1 PHE 140 H 0.20 0.69 0.21 -0.55 8.34 8.89 2b5fB1 PHE 140 HA 0.02 0.02 0.50 -0.75 4.62 4.40 2b5fB1 PHE 140 HB2 0.03 0.13 0.18 -0.04 3.15 3.45 2b5fB1 PHE 140 HB3 0.04 -0.04 0.05 -0.04 3.06 3.07 2b5fB1 PHE 140 HD2 0.04 0.12 -0.10 -0.04 7.28 7.30 2b5fB1 PHE 140 HE2 0.00 -0.03 -0.02 -0.04 7.38 7.29 2b5fB1 PHE 140 HZ -0.03 -0.03 -0.02 -0.04 7.32 7.20 2b5fB1 MET 141 H 0.12 0.41 -0.14 -0.55 8.47 8.31 2b5fB1 MET 141 HA 0.09 0.07 0.57 -0.75 4.52 4.50 2b5fB1 MET 141 HB2 0.11 -0.15 0.11 -0.04 2.15 2.17 2b5fB1 MET 141 HB3 0.09 0.06 0.06 -0.04 2.03 2.21 2b5fB1 MET 141 HG2 0.12 -0.05 -0.21 -0.04 2.63 2.46 2b5fB1 MET 141 HG3 0.09 0.35 0.10 -0.04 2.56 3.05 2b5fB1 MET 141 HE3 0.02 0.00 -0.02 -0.04 2.10 2.06 2b5fB1 LYS 142 H 0.05 0.25 -0.17 -0.55 8.42 8.00 2b5fB1 LYS 142 HA 0.11 0.12 0.36 -0.75 4.32 4.15 2b5fB1 LYS 142 HB2 0.03 0.13 -0.02 -0.04 1.87 1.97 2b5fB1 LYS 142 HB3 0.04 -0.08 0.06 -0.04 1.79 1.77 2b5fB1 LYS 142 HG2 0.05 -0.06 -0.06 -0.04 1.46 1.35 2b5fB1 LYS 142 HG3 0.10 -0.02 0.06 -0.04 1.46 1.57 2b5fB1 LYS 142 HD2 0.03 0.32 0.12 -0.04 1.69 2.12 2b5fB1 LYS 142 HD3 0.02 -0.07 0.04 -0.04 1.68 1.63 2b5fB1 LYS 142 HE2 0.04 -0.07 0.02 -0.04 2.99 2.94 2b5fB1 LYS 142 HE3 0.07 0.02 0.05 -0.04 2.99 3.09 2b5fB1 GLY 143 H 0.05 0.08 -0.11 -0.55 8.43 7.91 2b5fB1 GLY 143 HA2 0.02 0.04 0.29 -0.51 4.01 3.86 2b5fB1 GLY 143 HA3 0.03 0.06 0.27 -0.51 4.01 3.86 2b5fB1 PRO 144 HA 0.03 0.05 0.34 -0.51 4.44 4.35 2b5fB1 PRO 144 HB2 0.14 0.05 -0.00 -0.04 2.28 2.43 2b5fB1 PRO 144 HB3 0.19 0.06 0.02 -0.04 2.02 2.24 2b5fB1 PRO 144 HG2 0.08 0.08 0.03 -0.04 2.03 2.18 2b5fB1 PRO 144 HG3 0.08 0.04 0.03 -0.04 2.03 2.14 2b5fB1 PRO 144 HD2 0.08 0.05 -0.12 -0.04 3.68 3.66 2b5fB1 PRO 144 HD3 0.05 0.06 0.07 -0.04 3.65 3.79 2b5fB1 TYR 145 H 0.23 0.36 -0.35 -0.55 8.29 7.98 2b5fB1 TYR 145 HA 0.08 -0.04 0.28 -0.75 4.56 4.13 2b5fB1 TYR 145 HB2 0.06 0.07 -0.00 -0.04 3.06 3.14 2b5fB1 TYR 145 HB3 0.07 0.14 0.13 -0.04 2.98 3.27 2b5fB1 TYR 145 HD2 0.06 0.02 -0.11 -0.04 7.15 7.08 2b5fB1 TYR 145 HE2 0.07 0.17 -0.15 -0.04 6.85 6.89 2b5fB1 ASN 146 H 0.19 0.68 -0.01 -0.55 8.53 8.84 2b5fB1 ASN 146 HA 0.08 0.00 0.45 -0.75 4.76 4.54 2b5fB1 ASN 146 HB2 0.06 0.14 0.22 -0.04 2.88 3.25 2b5fB1 ASN 146 HB3 0.02 -0.08 -0.00 -0.04 2.79 2.69 2b5fB1 ASN 146 HD21 0.09 0.01 0.04 -0.04 7.03 7.14 2b5fB1 ASN 146 HD22 0.04 -0.04 0.05 -0.04 7.74 7.75 2b5fB1 GLN 147 H -0.07 0.70 -0.04 -0.55 8.47 8.51 2b5fB1 GLN 147 HA -0.15 -0.01 0.39 -0.75 4.36 3.84 2b5fB1 GLN 147 HB2 -0.21 -0.06 0.06 -0.04 2.15 1.90 2b5fB1 GLN 147 HB3 -0.44 0.09 0.04 -0.04 2.02 1.66 2b5fB1 GLN 147 HG2 -0.87 0.01 0.08 -0.04 2.40 1.58 2b5fB1 GLN 147 HG3 -0.32 -0.06 0.06 -0.04 2.39 2.04 2b5fB1 GLN 147 HE21 -0.19 -0.01 -0.04 -0.04 6.97 6.69 2b5fB1 GLN 147 HE22 -0.30 -0.02 -0.01 -0.04 7.69 7.32 2b5fB1 PHE 148 H -0.01 0.35 -0.61 -0.55 8.34 7.52 2b5fB1 PHE 148 HA -0.03 0.21 1.08 -0.75 4.62 5.12 2b5fB1 PHE 148 HB2 -0.06 0.12 0.08 -0.04 3.15 3.25 2b5fB1 PHE 148 HB3 -0.07 -0.09 0.22 -0.04 3.06 3.08 2b5fB1 PHE 148 HD2 -0.01 0.02 -0.01 -0.04 7.28 7.23 2b5fB1 PHE 148 HE2 -0.01 -0.07 -0.09 -0.04 7.38 7.18 2b5fB1 PHE 148 HZ -0.01 -0.01 -0.05 -0.04 7.32 7.21 2b5fB1 GLY 149 H 0.07 0.27 0.01 -0.55 8.43 8.23 2b5fB1 GLY 149 HA2 -0.45 -0.01 0.33 -0.51 4.01 3.37 2b5fB1 GLY 149 HA3 -0.29 0.07 0.41 -0.51 4.01 3.69 2b5fB1 GLY 150 H -0.65 0.46 -0.17 -0.55 8.43 7.51 2b5fB1 GLY 150 HA2 -1.52 0.07 0.24 -0.51 4.01 2.29 2b5fB1 GLY 150 HA3 -1.17 0.00 0.26 -0.51 4.01 2.59 2b5fB1 GLY 151 H -0.31 0.20 -0.48 -0.55 8.43 7.30 2b5fB1 GLY 151 HA2 -0.11 0.01 0.27 -0.51 4.01 3.67 2b5fB1 GLY 151 HA3 -0.03 -0.03 0.33 -0.51 4.01 3.77 2b5fB1 ALA 152 H -0.43 0.28 -0.62 -0.55 8.40 7.08 2b5fB1 ALA 152 HA -0.15 0.01 0.46 -0.75 4.34 3.91 2b5fB1 ALA 152 HB3 -0.23 0.02 -0.15 -0.04 1.41 1.01 2b5fB1 ASN 153 H -0.26 0.10 0.13 -0.55 8.53 7.95 2b5fB1 ASN 153 HA -0.30 0.21 0.77 -0.75 4.76 4.68 2b5fB1 ASN 153 HB2 -0.51 -0.05 0.13 -0.04 2.88 2.41 2b5fB1 ASN 153 HB3 -1.38 -0.09 -0.02 -0.04 2.79 1.26 2b5fB1 ASN 153 HD21 -0.33 0.27 -1.06 -0.04 7.03 5.86 2b5fB1 ASN 153 HD22 -0.44 -0.19 -0.20 -0.04 7.74 6.87 2b5fB1 SER 154 H -0.17 0.27 0.13 -0.55 8.46 8.15 2b5fB1 SER 154 HA 0.05 0.12 0.75 -0.75 4.49 4.65 2b5fB1 SER 154 HB2 0.04 -0.15 0.08 -0.04 3.95 3.88 2b5fB1 SER 154 HB3 -0.01 -0.06 -0.15 -0.04 3.93 3.68 2b5fB1 VAL 155 H 0.07 0.11 0.09 -0.55 8.24 7.96 2b5fB1 VAL 155 HA 0.07 0.17 0.88 -0.75 4.13 4.49 2b5fB1 VAL 155 HB 0.07 -0.02 0.07 -0.04 2.12 2.20 2b5fB1 VAL 155 HG13 0.06 0.07 -0.16 -0.04 0.97 0.90 2b5fB1 VAL 155 HG23 0.03 -0.02 -0.03 -0.04 0.95 0.89 2b5fB1 ALA 156 H 0.03 0.34 0.10 -0.55 8.40 8.32 2b5fB1 ALA 156 HA 0.06 0.07 0.20 -0.75 4.34 3.91 2b5fB1 ALA 156 HB3 0.18 -0.00 0.03 -0.04 1.41 1.58 2b5fB1 LEU 157 H 0.07 0.17 0.07 -0.55 8.37 8.13 2b5fB1 LEU 157 HA 0.05 0.14 0.56 -0.75 4.35 4.35 2b5fB1 LEU 157 HB2 0.04 0.01 0.13 -0.04 1.64 1.78 2b5fB1 LEU 157 HB3 0.03 0.01 0.16 -0.04 1.64 1.80 2b5fB1 LEU 157 HG 0.04 0.01 0.05 -0.04 1.64 1.69 2b5fB1 LEU 157 HD13 0.02 0.00 0.05 -0.04 0.93 0.96 2b5fB1 LEU 157 HD23 0.03 -0.00 0.09 -0.04 0.89 0.97 2b5fB1 GLY 158 H 0.13 0.15 -0.89 -0.55 8.43 7.28 2b5fB1 GLY 158 HA2 -0.01 0.05 0.36 -0.51 4.01 3.90 2b5fB1 GLY 158 HA3 -0.07 0.07 0.40 -0.51 4.01 3.90 2b5fB1 TYR 159 H 0.10 0.41 0.17 -0.55 8.29 8.42 2b5fB1 TYR 159 HA 0.00 0.09 0.43 -0.75 4.56 4.33 2b5fB1 TYR 159 HB2 0.00 0.01 -0.06 -0.04 3.06 2.97 2b5fB1 TYR 159 HB3 -0.00 -0.24 0.27 -0.04 2.98 2.96 2b5fB1 TYR 159 HD2 -0.01 -0.15 -0.08 -0.04 7.15 6.88 2b5fB1 TYR 159 HE2 -0.01 0.04 0.01 -0.04 6.85 6.84 2b5fB1 ASN 160 H 0.18 0.12 0.23 -0.55 8.53 8.50 2b5fB1 ASN 160 HA 0.09 0.29 0.67 -0.75 4.76 5.05 2b5fB1 ASN 160 HB2 0.07 -0.08 0.24 -0.04 2.88 3.07 2b5fB1 ASN 160 HB3 0.07 0.20 -0.02 -0.04 2.79 3.00 2b5fB1 ASN 160 HD21 0.06 0.06 0.00 -0.04 7.03 7.10 2b5fB1 ASN 160 HD22 0.05 0.12 -0.04 -0.04 7.74 7.83 2b5fB1 LYS 161 H 0.08 0.25 0.20 -0.55 8.42 8.40 2b5fB1 LYS 161 HA -0.01 0.14 0.44 -0.75 4.32 4.13 2b5fB1 LYS 161 HB2 0.19 0.03 0.09 -0.04 1.87 2.14 2b5fB1 LYS 161 HB3 0.16 0.05 0.13 -0.04 1.79 2.09 2b5fB1 LYS 161 HG2 0.10 -0.04 0.11 -0.04 1.46 1.59 2b5fB1 LYS 161 HG3 0.15 0.04 0.11 -0.04 1.46 1.72 2b5fB1 LYS 161 HD2 0.39 0.03 0.04 -0.04 1.69 2.11 2b5fB1 LYS 161 HD3 0.19 0.01 0.05 -0.04 1.68 1.88 2b5fB1 LYS 161 HE2 0.14 -0.00 0.03 -0.04 2.99 3.12 2b5fB1 LYS 161 HE3 0.20 0.06 -0.00 -0.04 2.99 3.21 2b5fB1 GLY 162 H 0.06 0.08 -0.12 -0.55 8.43 7.91 2b5fB1 GLY 162 HA2 0.05 0.13 0.40 -0.51 4.01 4.08 2b5fB1 GLY 162 HA3 0.05 0.11 0.28 -0.51 4.01 3.93 2b5fB1 THR 163 H 0.02 0.05 -0.16 -0.55 8.28 7.64 2b5fB1 THR 163 HA -0.03 0.11 0.58 -0.75 4.39 4.30 2b5fB1 THR 163 HB 0.01 0.06 0.23 -0.04 4.32 4.57 2b5fB1 THR 163 HG23 -0.11 0.04 -0.03 -0.04 1.22 1.07 2b5fB1 ALA 164 H -0.08 0.43 -0.06 -0.55 8.40 8.15 2b5fB1 ALA 164 HA -0.16 0.09 0.38 -0.75 4.34 3.88 2b5fB1 ALA 164 HB3 -0.16 0.04 0.12 -0.04 1.41 1.37 2b5fB1 LEU 165 H -0.15 0.56 -0.11 -0.55 8.37 8.13 2b5fB1 LEU 165 HA -0.27 0.02 0.53 -0.75 4.35 3.88 2b5fB1 LEU 165 HB2 -0.24 0.02 0.17 -0.04 1.64 1.55 2b5fB1 LEU 165 HB3 -0.05 0.09 0.15 -0.04 1.64 1.79 2b5fB1 LEU 165 HG -0.02 0.00 -0.13 -0.04 1.64 1.45 2b5fB1 LEU 165 HD13 -0.17 -0.01 0.06 -0.04 0.93 0.77 2b5fB1 LEU 165 HD23 0.18 0.00 -0.02 -0.04 0.89 1.01 2b5fB1 GLY 166 H -0.07 0.44 -0.26 -0.55 8.43 8.00 2b5fB1 GLY 166 HA2 -0.03 0.02 0.41 -0.51 4.01 3.90 2b5fB1 GLY 166 HA3 -0.04 0.09 0.34 -0.51 4.01 3.89 2b5fB1 ALA 167 H -0.10 0.53 -0.22 -0.55 8.40 8.07 2b5fB1 ALA 167 HA -0.07 0.04 0.37 -0.75 4.34 3.93 2b5fB1 ALA 167 HB3 -0.13 0.02 0.12 -0.04 1.41 1.38 2b5fB1 GLU 168 H -0.10 0.56 -0.15 -0.55 8.60 8.37 2b5fB1 GLU 168 HA -0.03 -0.02 0.40 -0.75 4.29 3.88 2b5fB1 GLU 168 HB2 -0.15 0.14 0.18 -0.04 2.09 2.21 2b5fB1 GLU 168 HB3 -0.06 -0.12 -0.01 -0.04 1.99 1.76 2b5fB1 GLU 168 HG2 -0.08 0.14 0.04 -0.04 2.34 2.39 2b5fB1 GLU 168 HG3 -0.26 0.02 -0.08 -0.04 2.34 1.98 2b5fB1 ILE 169 H -0.03 0.54 -0.18 -0.55 8.25 8.02 2b5fB1 ILE 169 HA 0.06 0.13 0.45 -0.75 4.18 4.07 2b5fB1 ILE 169 HB -0.00 0.15 0.22 -0.04 1.89 2.21 2b5fB1 ILE 169 HG12 0.07 -0.02 0.09 -0.04 1.49 1.59 2b5fB1 ILE 169 HG13 0.01 -0.02 0.15 -0.04 1.21 1.31 2b5fB1 ILE 169 HG23 0.04 -0.01 -0.16 -0.04 0.93 0.76 2b5fB1 ILE 169 HD13 0.03 -0.02 -0.06 -0.04 0.88 0.78 2b5fB1 ILE 170 H -0.00 0.56 -0.05 -0.55 8.25 8.20 2b5fB1 ILE 170 HA 0.05 0.07 0.42 -0.75 4.18 3.97 2b5fB1 ILE 170 HB -0.03 0.21 0.19 -0.04 1.89 2.22 2b5fB1 ILE 170 HG12 -0.11 -0.01 0.05 -0.04 1.49 1.38 2b5fB1 ILE 170 HG13 -0.08 0.00 0.02 -0.04 1.21 1.10 2b5fB1 ILE 170 HG23 -0.01 -0.00 -0.12 -0.04 0.93 0.76 2b5fB1 ILE 170 HD13 -0.04 -0.00 -0.03 -0.04 0.88 0.77 2b5fB1 GLY 171 H 0.01 0.58 -0.09 -0.55 8.43 8.38 2b5fB1 GLY 171 HA2 0.03 0.03 0.47 -0.51 4.01 4.03 2b5fB1 GLY 171 HA3 -0.01 0.07 0.30 -0.51 4.01 3.86 2b5fB1 THR 172 H 0.07 0.46 -0.37 -0.55 8.28 7.90 2b5fB1 THR 172 HA 0.07 0.06 0.41 -0.75 4.39 4.17 2b5fB1 THR 172 HB 0.12 0.09 0.15 -0.04 4.32 4.64 2b5fB1 THR 172 HG23 0.10 -0.00 0.00 -0.04 1.22 1.28 2b5fB1 PHE 173 H 0.23 0.53 -0.15 -0.55 8.34 8.40 2b5fB1 PHE 173 HA 0.10 0.10 0.35 -0.75 4.62 4.42 2b5fB1 PHE 173 HB2 0.03 0.04 0.17 -0.04 3.15 3.35 2b5fB1 PHE 173 HB3 0.02 0.16 0.21 -0.04 3.06 3.40 2b5fB1 PHE 173 HD2 0.01 0.05 -0.16 -0.04 7.28 7.13 2b5fB1 PHE 173 HE2 -0.22 0.12 -0.13 -0.04 7.38 7.11 2b5fB1 PHE 173 HZ -0.70 0.01 -0.02 -0.04 7.32 6.57 2b5fB1 VAL 174 H 0.22 0.50 -0.20 -0.55 8.24 8.21 2b5fB1 VAL 174 HA 0.22 -0.00 0.25 -0.75 4.13 3.85 2b5fB1 VAL 174 HB 0.10 0.16 0.22 -0.04 2.12 2.55 2b5fB1 VAL 174 HG13 0.08 -0.01 -0.03 -0.04 0.97 0.97 2b5fB1 VAL 174 HG23 0.15 0.02 0.04 -0.04 0.95 1.12 2b5fB1 LEU 175 H 0.07 0.35 -0.22 -0.55 8.37 8.02 2b5fB1 LEU 175 HA 0.04 0.02 0.30 -0.75 4.35 3.95 2b5fB1 LEU 175 HB2 0.05 0.04 0.07 -0.04 1.64 1.76 2b5fB1 LEU 175 HB3 0.05 0.06 0.20 -0.04 1.64 1.91 2b5fB1 LEU 175 HG 0.00 -0.02 -0.27 -0.04 1.64 1.31 2b5fB1 LEU 175 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.86 2b5fB1 LEU 175 HD23 0.04 -0.02 0.02 -0.04 0.89 0.89 2b5fB1 VAL 176 H 0.02 0.66 -0.02 -0.55 8.24 8.35 2b5fB1 VAL 176 HA -0.04 -0.01 0.30 -0.75 4.13 3.62 2b5fB1 VAL 176 HB 0.04 0.09 0.08 -0.04 2.12 2.29 2b5fB1 VAL 176 HG13 0.12 0.00 -0.05 -0.04 0.97 1.00 2b5fB1 VAL 176 HG23 0.03 -0.01 -0.07 -0.04 0.95 0.87 2b5fB1 TYR 177 H -0.06 0.72 -0.02 -0.55 8.29 8.38 2b5fB1 TYR 177 HA 0.03 0.06 0.50 -0.75 4.56 4.41 2b5fB1 TYR 177 HB2 -0.77 -0.01 0.09 -0.04 3.06 2.32 2b5fB1 TYR 177 HB3 -0.17 0.12 0.10 -0.04 2.98 2.99 2b5fB1 TYR 177 HD2 0.10 0.00 0.02 -0.04 7.15 7.23 2b5fB1 TYR 177 HE2 0.12 -0.01 -0.04 -0.04 6.85 6.88 2b5fB1 THR 178 H -0.02 0.51 -0.26 -0.55 8.28 7.96 2b5fB1 THR 178 HA -0.23 0.00 0.41 -0.75 4.39 3.83 2b5fB1 THR 178 HB -0.02 0.09 0.11 -0.04 4.32 4.46 2b5fB1 THR 178 HG23 -0.03 -0.01 -0.14 -0.04 1.22 1.00 2b5fB1 VAL 179 H -0.05 0.46 -0.02 -0.55 8.24 8.08 2b5fB1 VAL 179 HA -0.08 0.06 0.38 -0.75 4.13 3.73 2b5fB1 VAL 179 HB -0.20 0.06 0.16 -0.04 2.12 2.10 2b5fB1 VAL 179 HG13 -0.34 -0.01 -0.19 -0.04 0.97 0.39 2b5fB1 VAL 179 HG23 -0.10 0.03 0.01 -0.04 0.95 0.85 2b5fB1 PHE 180 H 0.04 0.60 -0.11 -0.55 8.34 8.32 2b5fB1 PHE 180 HA -0.06 -0.02 0.43 -0.75 4.62 4.21 2b5fB1 PHE 180 HB2 0.11 0.11 0.17 -0.04 3.15 3.50 2b5fB1 PHE 180 HB3 0.09 -0.01 -0.01 -0.04 3.06 3.08 2b5fB1 PHE 180 HD2 -0.09 0.05 -0.06 -0.04 7.28 7.14 2b5fB1 PHE 180 HE2 -0.07 -0.06 -0.14 -0.04 7.38 7.07 2b5fB1 PHE 180 HZ -0.07 0.17 -0.29 -0.04 7.32 7.09 2b5fB1 SER 181 H 0.08 0.48 -0.21 -0.55 8.46 8.26 2b5fB1 SER 181 HA 0.13 0.10 0.78 -0.75 4.49 4.74 2b5fB1 SER 181 HB2 -0.09 0.03 0.03 -0.04 3.95 3.88 2b5fB1 SER 181 HB3 -0.01 -0.09 0.15 -0.04 3.93 3.94 2b5fB1 ALA 182 H -0.02 0.25 -0.79 -0.55 8.40 7.30 2b5fB1 ALA 182 HA -0.00 0.02 0.55 -0.75 4.34 4.15 2b5fB1 ALA 182 HB3 -0.03 -0.03 0.18 -0.04 1.41 1.50 2b5fB1 THR 183 H 0.01 0.26 -0.66 -0.55 8.28 7.34 2b5fB1 THR 183 HA -0.03 -0.02 0.39 -0.75 4.39 3.98 2b5fB1 THR 183 HB 0.01 0.07 0.12 -0.04 4.32 4.48 2b5fB1 THR 183 HG23 -0.01 -0.04 -0.01 -0.04 1.22 1.12 2b5fB1 ASP 184 H -0.00 0.06 -0.04 -0.55 8.40 7.87 2b5fB1 ASP 184 HA 0.01 0.20 0.81 -0.75 4.63 4.89 2b5fB1 ASP 184 HB2 0.00 -0.04 7.68 -0.04 2.71 10.31 2b5fB1 ASP 184 HB3 0.01 -0.08 0.28 -0.04 2.70 2.87 2b5fB1 PRO 185 HA -0.00 0.03 0.14 -0.51 4.44 4.10 2b5fB1 PRO 185 HB2 -0.00 0.03 0.01 -0.04 2.28 2.28 2b5fB1 PRO 185 HB3 -0.00 0.00 0.07 -0.04 2.02 2.05 2b5fB1 PRO 185 HG2 -0.00 0.07 0.01 -0.04 2.03 2.07 2b5fB1 PRO 185 HG3 -0.01 0.02 0.05 -0.04 2.03 2.06 2b5fB1 PRO 185 HD2 0.01 0.20 -0.09 -0.04 3.68 3.76 2b5fB1 PRO 185 HD3 -0.00 0.06 -0.14 -0.04 3.65 3.53 2b5fB1 ALA 198 HA 0.03 0.08 0.24 -0.75 4.34 3.93 2b5fB1 ALA 198 HB3 0.03 -0.02 0.06 -0.04 1.41 1.43 2b5fB1 PRO 199 HA 0.19 0.19 1.03 -0.51 4.44 5.34 2b5fB1 PRO 199 HB2 0.59 -0.19 0.26 -0.04 2.28 2.89 2b5fB1 PRO 199 HB3 0.46 0.06 0.13 -0.04 2.02 2.63 2b5fB1 PRO 199 HG2 0.29 0.01 0.04 -0.04 2.03 2.33 2b5fB1 PRO 199 HG3 0.15 0.08 -0.22 -0.04 2.03 2.00 2b5fB1 PRO 199 HD2 0.20 0.02 0.19 -0.04 3.68 4.05 2b5fB1 PRO 199 HD3 0.11 0.21 0.12 -0.04 3.65 4.05 2b5fB1 LEU 200 H 0.24 0.18 0.14 -0.55 8.37 8.38 2b5fB1 LEU 200 HA -0.32 -0.05 0.32 -0.75 4.35 3.55 2b5fB1 LEU 200 HB2 -0.08 0.02 0.14 -0.04 1.64 1.68 2b5fB1 LEU 200 HB3 -0.09 0.10 -0.05 -0.04 1.64 1.56 2b5fB1 LEU 200 HG -0.24 0.00 -0.01 -0.04 1.64 1.35 2b5fB1 LEU 200 HD13 -0.51 -0.02 0.07 -0.04 0.93 0.43 2b5fB1 LEU 200 HD23 -0.13 0.01 0.01 -0.04 0.89 0.74 2b5fB1 PRO 201 HA 0.03 -0.01 0.54 -0.51 4.44 4.49 2b5fB1 PRO 201 HB2 0.04 0.17 -0.03 -0.04 2.28 2.42 2b5fB1 PRO 201 HB3 0.01 0.01 -0.05 -0.04 2.02 1.95 2b5fB1 PRO 201 HG2 0.01 0.12 -0.13 -0.04 2.03 1.99 2b5fB1 PRO 201 HG3 -0.02 -0.00 -0.05 -0.04 2.03 1.91 2b5fB1 PRO 201 HD2 0.00 0.05 -0.24 -0.04 3.68 3.45 2b5fB1 PRO 201 HD3 -0.06 0.07 -0.42 -0.04 3.65 3.20 2b5fB1 ILE 202 H 0.11 0.72 0.19 -0.55 8.25 8.72 2b5fB1 ILE 202 HA 0.09 0.06 0.60 -0.75 4.18 4.17 2b5fB1 ILE 202 HB 0.11 0.02 0.01 -0.04 1.89 1.99 2b5fB1 ILE 202 HG12 0.02 -0.03 -0.02 -0.04 1.49 1.41 2b5fB1 ILE 202 HG13 0.03 0.04 -0.03 -0.04 1.21 1.21 2b5fB1 ILE 202 HG23 0.07 -0.01 -0.21 -0.04 0.93 0.74 2b5fB1 ILE 202 HD13 -0.00 0.04 0.03 -0.04 0.88 0.90 2b5fB1 GLY 203 H 0.22 0.27 -0.32 -0.55 8.43 8.05 2b5fB1 GLY 203 HA2 0.22 0.21 0.40 -0.51 4.01 4.33 2b5fB1 GLY 203 HA3 0.22 -0.00 0.20 -0.51 4.01 3.91 2b5fB1 PHE 204 H 0.41 0.43 -0.64 -0.55 8.34 7.98 2b5fB1 PHE 204 HA 0.14 -0.09 0.41 -0.75 4.62 4.32 2b5fB1 PHE 204 HB2 0.02 0.25 0.20 -0.04 3.15 3.58 2b5fB1 PHE 204 HB3 0.03 -0.04 0.00 -0.04 3.06 3.01 2b5fB1 PHE 204 HD2 0.02 0.04 0.01 -0.04 7.28 7.32 2b5fB1 PHE 204 HE2 0.13 -0.02 -0.02 -0.04 7.38 7.43 2b5fB1 PHE 204 HZ 0.33 -0.02 -0.03 -0.04 7.32 7.56 2b5fB1 ALA 205 H 0.17 0.76 0.20 -0.55 8.40 8.97 2b5fB1 ALA 205 HA 0.08 -0.05 0.36 -0.75 4.34 3.98 2b5fB1 ALA 205 HB3 0.06 -0.00 0.09 -0.04 1.41 1.52 2b5fB1 VAL 206 H 0.11 0.73 -0.47 -0.55 8.24 8.06 2b5fB1 VAL 206 HA 0.14 0.08 0.75 -0.75 4.13 4.34 2b5fB1 VAL 206 HB 0.13 0.18 0.11 -0.04 2.12 2.50 2b5fB1 VAL 206 HG13 0.20 -0.01 -0.28 -0.04 0.97 0.84 2b5fB1 VAL 206 HG23 0.12 -0.01 -0.08 -0.04 0.95 0.94 2b5fB1 PHE 207 H 0.10 0.54 0.20 -0.55 8.34 8.63 2b5fB1 PHE 207 HA -0.24 0.07 0.48 -0.75 4.62 4.18 2b5fB1 PHE 207 HB2 -0.46 -0.03 0.15 -0.04 3.15 2.77 2b5fB1 PHE 207 HB3 -0.52 0.12 0.25 -0.04 3.06 2.88 2b5fB1 PHE 207 HD2 -1.01 0.01 -0.11 -0.04 7.28 6.13 2b5fB1 PHE 207 HE2 -0.88 0.00 -0.06 -0.04 7.38 6.40 2b5fB1 PHE 207 HZ -0.99 -0.01 -0.05 -0.04 7.32 6.23 2b5fB1 MET 208 H -0.08 0.83 -0.04 -0.55 8.47 8.62 2b5fB1 MET 208 HA -0.44 -0.00 0.34 -0.75 4.52 3.67 2b5fB1 MET 208 HB2 -0.03 0.08 0.03 -0.04 2.15 2.19 2b5fB1 MET 208 HB3 -0.09 -0.05 -0.05 -0.04 2.03 1.80 2b5fB1 MET 208 HG2 -0.05 0.16 0.01 -0.04 2.63 2.72 2b5fB1 MET 208 HG3 0.02 0.00 -0.06 -0.04 2.56 2.47 2b5fB1 MET 208 HE3 -0.82 -0.02 -0.11 -0.04 2.10 1.10 2b5fB1 VAL 209 H 0.00 0.35 -0.30 -0.55 8.24 7.74 2b5fB1 VAL 209 HA -0.05 -0.02 0.43 -0.75 4.13 3.73 2b5fB1 VAL 209 HB 0.04 0.18 0.13 -0.04 2.12 2.43 2b5fB1 VAL 209 HG13 -0.07 -0.04 -0.06 -0.04 0.97 0.75 2b5fB1 VAL 209 HG23 0.03 0.06 0.13 -0.04 0.95 1.12 2b5fB1 HIS 210 H 0.14 0.53 -0.33 -0.55 8.41 8.21 2b5fB1 HIS 210 HA -0.14 -0.04 0.35 -0.75 4.63 4.05 2b5fB1 HIS 210 HB2 -0.04 0.15 0.20 -0.04 3.26 3.52 2b5fB1 HIS 210 HB3 -0.11 -0.10 0.02 -0.04 3.20 2.97 2b5fB1 HIS 210 HD2 -0.58 -0.03 -0.01 -0.04 6.97 6.32 2b5fB1 HIS 210 HE1 -0.08 0.01 -0.08 -0.04 7.75 7.55 2b5fB1 LEU 211 H -0.14 0.50 -0.13 -0.55 8.37 8.05 2b5fB1 LEU 211 HA -0.09 -0.02 0.38 -0.75 4.35 3.86 2b5fB1 LEU 211 HB2 -0.24 0.15 0.12 -0.04 1.64 1.63 2b5fB1 LEU 211 HB3 -0.18 -0.06 0.03 -0.04 1.64 1.38 2b5fB1 LEU 211 HG -0.55 0.22 0.05 -0.04 1.64 1.33 2b5fB1 LEU 211 HD13 -0.77 -0.02 -0.03 -0.04 0.93 0.07 2b5fB1 LEU 211 HD23 -0.19 -0.03 -0.01 -0.04 0.89 0.62 2b5fB1 ALA 212 H -0.10 0.37 -0.24 -0.55 8.40 7.87 2b5fB1 ALA 212 HA -0.07 0.09 0.59 -0.75 4.34 4.20 2b5fB1 ALA 212 HB3 -0.07 0.01 0.03 -0.04 1.41 1.34 2b5fB1 THR 213 H -0.12 0.34 -0.16 -0.55 8.28 7.79 2b5fB1 THR 213 HA -0.12 0.11 0.60 -0.75 4.39 4.23 2b5fB1 THR 213 HB -0.22 0.12 0.01 -0.04 4.32 4.18 2b5fB1 THR 213 HG23 -0.13 -0.10 -0.01 -0.04 1.22 0.94 2b5fB1 ILE 214 H -0.12 0.60 0.00 -0.55 8.25 8.19 2b5fB1 ILE 214 HA -0.15 -0.06 0.26 -0.75 4.18 3.48 2b5fB1 ILE 214 HB -0.06 0.13 0.10 -0.04 1.89 2.02 2b5fB1 ILE 214 HG12 -0.09 0.07 -0.02 -0.04 1.49 1.40 2b5fB1 ILE 214 HG13 -0.10 0.02 0.06 -0.04 1.21 1.16 2b5fB1 ILE 214 HG23 -0.04 -0.02 -0.15 -0.04 0.93 0.68 2b5fB1 ILE 214 HD13 0.03 -0.02 -0.09 -0.04 0.88 0.76 2b5fB1 PRO 215 HA -0.01 0.13 0.41 -0.51 4.44 4.47 2b5fB1 PRO 215 HB2 0.03 0.05 -0.05 -0.04 2.28 2.26 2b5fB1 PRO 215 HB3 0.03 0.01 0.07 -0.04 2.02 2.08 2b5fB1 PRO 215 HG2 -0.01 0.09 -0.02 -0.04 2.03 2.05 2b5fB1 PRO 215 HG3 -0.01 -0.01 -0.06 -0.04 2.03 1.91 2b5fB1 PRO 215 HD2 -0.06 0.25 -0.33 -0.04 3.68 3.51 2b5fB1 PRO 215 HD3 -0.05 0.12 -0.08 -0.04 3.65 3.59 2b5fB1 ILE 216 H -0.11 0.41 -0.53 -0.55 8.25 7.47 2b5fB1 ILE 216 HA -0.22 0.20 1.01 -0.75 4.18 4.43 2b5fB1 ILE 216 HB -0.20 0.05 0.10 -0.04 1.89 1.79 2b5fB1 ILE 216 HG12 -0.75 0.01 -0.10 -0.04 1.49 0.61 2b5fB1 ILE 216 HG13 -0.18 0.01 -0.22 -0.04 1.21 0.78 2b5fB1 ILE 216 HG23 -0.39 -0.03 -0.09 -0.04 0.93 0.38 2b5fB1 ILE 216 HD13 -0.23 0.00 -0.00 -0.04 0.88 0.61 2b5fB1 THR 217 H -0.10 -0.03 0.20 -0.55 8.28 7.81 2b5fB1 THR 217 HA 0.02 0.20 0.83 -0.75 4.39 4.69 2b5fB1 THR 217 HB 0.33 0.08 0.04 -0.04 4.32 4.73 2b5fB1 THR 217 HG23 -0.07 0.01 -0.21 -0.04 1.22 0.92 2b5fB1 GLY 218 H -0.12 0.02 0.26 -0.55 8.43 8.04 2b5fB1 GLY 218 HA2 -0.14 0.12 0.38 -0.51 4.01 3.87 2b5fB1 GLY 218 HA3 -0.18 0.21 0.75 -0.51 4.01 4.27 2b5fB1 THR 219 H -0.17 -0.11 -0.11 -0.55 8.28 7.33 2b5fB1 THR 219 HA -0.25 -0.09 0.17 -0.75 4.39 3.46 2b5fB1 THR 219 HB -1.08 0.23 0.23 -0.04 4.32 3.67 2b5fB1 THR 219 HG23 -0.72 0.01 -0.32 -0.04 1.22 0.15 2b5fB1 GLY 220 H -0.08 -0.01 -0.10 -0.55 8.43 7.69 2b5fB1 GLY 220 HA2 -0.19 0.29 0.62 -0.51 4.01 4.23 2b5fB1 GLY 220 HA3 -0.02 -0.09 0.29 -0.51 4.01 3.68 2b5fB1 ILE 221 H 0.04 0.06 0.07 -0.55 8.25 7.87 2b5fB1 ILE 221 HA 0.03 -0.01 0.28 -0.75 4.18 3.72 2b5fB1 ILE 221 HB 0.03 0.01 0.06 -0.04 1.89 1.95 2b5fB1 ILE 221 HG12 -0.05 0.23 -0.47 -0.04 1.49 1.16 2b5fB1 ILE 221 HG13 0.07 -0.01 0.03 -0.04 1.21 1.26 2b5fB1 ILE 221 HG23 -0.04 -0.02 -0.27 -0.04 0.93 0.56 2b5fB1 ILE 221 HD13 0.06 -0.01 -0.07 -0.04 0.88 0.82 2b5fB1 ASN 222 H -0.01 0.07 -0.34 -0.55 8.53 7.70 2b5fB1 ASN 222 HA -0.01 -0.00 0.69 -0.75 4.76 4.68 2b5fB1 ASN 222 HB2 0.07 0.30 -0.32 -0.04 2.88 2.88 2b5fB1 ASN 222 HB3 0.10 0.06 -0.05 -0.04 2.79 2.86 2b5fB1 ASN 222 HD21 -0.18 0.50 0.29 -0.04 7.03 7.60 2b5fB1 ASN 222 HD22 -0.07 0.09 0.05 -0.04 7.74 7.77 2b5fB1 PRO 223 HA -0.65 0.21 0.52 -0.51 4.44 4.01 2b5fB1 PRO 223 HB2 -1.13 -0.04 0.15 -0.04 2.28 1.23 2b5fB1 PRO 223 HB3 -3.13 0.07 0.17 -0.04 2.02 -0.91 2b5fB1 PRO 223 HG2 -0.03 0.03 0.07 -0.04 2.03 2.07 2b5fB1 PRO 223 HG3 -0.40 0.27 0.24 -0.04 2.03 2.10 2b5fB1 PRO 223 HD2 -0.06 -0.12 0.23 -0.04 3.68 3.69 2b5fB1 PRO 223 HD3 -0.05 0.16 0.06 -0.04 3.65 3.78 2b5fB1 ALA 224 H -0.12 0.07 -0.13 -0.55 8.40 7.68 2b5fB1 ALA 224 HA 0.18 0.07 0.34 -0.75 4.34 4.18 2b5fB1 ALA 224 HB3 0.11 0.06 -0.11 -0.04 1.41 1.43 2b5fB1 ARG 225 H 0.08 0.08 -0.16 -0.55 8.46 7.90 2b5fB1 ARG 225 HA 0.19 0.07 0.53 -0.75 4.34 4.38 2b5fB1 ARG 225 HB2 0.43 0.00 0.09 -0.04 1.90 2.39 2b5fB1 ARG 225 HB3 0.15 0.11 0.09 -0.04 1.80 2.10 2b5fB1 ARG 225 HG2 0.19 -0.03 0.01 -0.04 1.67 1.80 2b5fB1 ARG 225 HG3 0.45 0.03 -0.01 -0.04 1.67 2.10 2b5fB1 ARG 225 HD2 0.04 0.06 -0.04 -0.04 3.22 3.25 2b5fB1 ARG 225 HD3 -0.02 -0.07 -0.44 -0.04 3.22 2.65 2b5fB1 SER 226 H -0.02 0.40 -0.16 -0.55 8.46 8.13 2b5fB1 SER 226 HA -0.12 0.08 0.56 -0.75 4.49 4.25 2b5fB1 SER 226 HB2 -0.06 0.07 0.17 -0.04 3.95 4.09 2b5fB1 SER 226 HB3 -0.07 0.00 0.08 -0.04 3.93 3.90 2b5fB1 PHE 227 H 0.24 0.59 0.05 -0.55 8.34 8.66 2b5fB1 PHE 227 HA 0.22 -0.00 0.41 -0.75 4.62 4.50 2b5fB1 PHE 227 HB2 0.65 0.02 0.12 -0.04 3.15 3.90 2b5fB1 PHE 227 HB3 0.31 0.02 0.20 -0.04 3.06 3.55 2b5fB1 PHE 227 HD2 0.45 0.01 -0.01 -0.04 7.28 7.68 2b5fB1 PHE 227 HE2 0.28 0.01 -0.06 -0.04 7.38 7.57 2b5fB1 PHE 227 HZ 0.18 0.01 -0.04 -0.04 7.32 7.43 2b5fB1 GLY 228 H 0.24 0.71 0.01 -0.55 8.43 8.84 2b5fB1 GLY 228 HA2 0.02 -0.02 0.31 -0.51 4.01 3.81 2b5fB1 GLY 228 HA3 0.10 0.11 0.08 -0.51 4.01 3.79 2b5fB1 ALA 229 H 0.01 0.34 -0.28 -0.55 8.40 7.92 2b5fB1 ALA 229 HA 0.06 0.08 0.61 -0.75 4.34 4.33 2b5fB1 ALA 229 HB3 -0.03 0.05 0.06 -0.04 1.41 1.45 2b5fB1 ALA 230 H -0.16 0.42 -0.07 -0.55 8.40 8.04 2b5fB1 ALA 230 HA -0.43 -0.06 0.44 -0.75 4.34 3.54 2b5fB1 ALA 230 HB3 -0.89 0.03 0.07 -0.04 1.41 0.57 2b5fB1 VAL 231 H -0.28 0.67 -0.06 -0.55 8.24 8.02 2b5fB1 VAL 231 HA 0.31 -0.01 0.44 -0.75 4.13 4.12 2b5fB1 VAL 231 HB -0.12 0.12 0.14 -0.04 2.12 2.22 2b5fB1 VAL 231 HG13 0.05 -0.01 -0.12 -0.04 0.97 0.85 2b5fB1 VAL 231 HG23 -0.44 0.01 0.01 -0.04 0.95 0.49 2b5fB1 ILE 232 H 0.03 0.43 -0.14 -0.55 8.25 8.02 2b5fB1 ILE 232 HA 0.10 0.06 0.44 -0.75 4.18 4.03 2b5fB1 ILE 232 HB 0.14 0.06 0.11 -0.04 1.89 2.16 2b5fB1 ILE 232 HG12 0.04 0.13 0.16 -0.04 1.49 1.78 2b5fB1 ILE 232 HG13 0.02 -0.12 0.10 -0.04 1.21 1.17 2b5fB1 ILE 232 HG23 0.06 -0.02 -0.15 -0.04 0.93 0.78 2b5fB1 ILE 232 HD13 0.05 -0.01 -0.03 -0.04 0.88 0.84 2b5fB1 PHE 233 H 0.19 0.64 -0.05 -0.55 8.34 8.57 2b5fB1 PHE 233 HA 0.09 0.07 0.47 -0.75 4.62 4.48 2b5fB1 PHE 233 HB2 -0.04 0.11 0.08 -0.04 3.15 3.26 2b5fB1 PHE 233 HB3 -0.14 -0.10 0.05 -0.04 3.06 2.83 2b5fB1 PHE 233 HD2 -0.23 -0.02 -0.09 -0.04 7.28 6.89 2b5fB1 PHE 233 HE2 -0.15 0.04 0.01 -0.04 7.38 7.24 2b5fB1 PHE 233 HZ -0.09 -0.02 0.03 -0.04 7.32 7.20 2b5fB1 ASN 234 H -0.04 0.42 -0.10 -0.55 8.53 8.27 2b5fB1 ASN 234 HA 0.14 0.04 0.34 -0.75 4.76 4.52 2b5fB1 ASN 234 HB2 0.14 0.23 -0.24 -0.04 2.88 2.96 2b5fB1 ASN 234 HB3 0.03 0.07 -0.06 -0.04 2.79 2.79 2b5fB1 ASN 234 HD21 0.13 -0.09 -0.00 -0.04 7.03 7.02 2b5fB1 ASN 234 HD22 0.11 0.06 -0.00 -0.04 7.74 7.87 2b5fB1 SER 235 H -0.17 0.12 0.05 -0.55 8.46 7.91 2b5fB1 SER 235 HA -0.08 0.21 0.78 -0.75 4.49 4.65 2b5fB1 SER 235 HB2 -0.32 0.15 0.01 -0.04 3.95 3.74 2b5fB1 SER 235 HB3 -0.23 0.08 -0.10 -0.04 3.93 3.64 2b5fB1 ASN 236 H 0.07 0.23 0.17 -0.55 8.53 8.45 2b5fB1 ASN 236 HA 0.28 0.14 0.45 -0.75 4.76 4.88 2b5fB1 ASN 236 HB2 0.09 -0.01 0.12 -0.04 2.88 3.03 2b5fB1 ASN 236 HB3 0.12 0.03 0.01 -0.04 2.79 2.91 2b5fB1 ASN 236 HD21 0.05 0.07 0.03 -0.04 7.03 7.13 2b5fB1 ASN 236 HD22 0.05 -0.01 0.06 -0.04 7.74 7.80 2b5fB1 LYS 237 H 0.09 0.12 -0.02 -0.55 8.42 8.07 2b5fB1 LYS 237 HA 0.12 0.09 0.45 -0.75 4.32 4.23 2b5fB1 LYS 237 HB2 0.08 0.03 0.11 -0.04 1.87 2.05 2b5fB1 LYS 237 HB3 0.09 0.02 0.05 -0.04 1.79 1.90 2b5fB1 LYS 237 HG2 0.09 -0.02 -0.12 -0.04 1.46 1.37 2b5fB1 LYS 237 HG3 0.09 -0.00 0.05 -0.04 1.46 1.55 2b5fB1 LYS 237 HD2 0.07 0.02 -0.00 -0.04 1.69 1.73 2b5fB1 LYS 237 HD3 0.07 0.03 -0.03 -0.04 1.68 1.71 2b5fB1 LYS 237 HE2 0.05 0.09 -0.03 -0.04 2.99 3.06 2b5fB1 LYS 237 HE3 0.07 -0.11 -0.02 -0.04 2.99 2.88 2b5fB1 VAL 238 H 0.08 0.08 -0.46 -0.55 8.24 7.39 2b5fB1 VAL 238 HA 0.05 0.08 0.19 -0.75 4.13 3.69 2b5fB1 VAL 238 HB -0.09 -0.01 0.05 -0.04 2.12 2.04 2b5fB1 VAL 238 HG13 -0.23 0.05 -0.18 -0.04 0.97 0.57 2b5fB1 VAL 238 HG23 0.10 0.01 -0.17 -0.04 0.95 0.84 2b5fB1 TRP 239 H 0.14 0.52 -0.06 -0.55 7.97 8.01 2b5fB1 TRP 239 HA 0.17 0.03 0.45 -0.75 4.62 4.51 2b5fB1 TRP 239 HB2 0.09 0.08 0.15 -0.04 3.23 3.50 2b5fB1 TRP 239 HB3 0.11 -0.04 0.02 -0.04 3.23 3.28 2b5fB1 TRP 239 HD1 0.04 0.00 -0.21 -0.04 7.22 7.01 2b5fB1 TRP 239 HE1 0.02 0.06 -0.05 -0.04 10.20 10.19 2b5fB1 TRP 239 HE3 0.18 -0.06 0.05 -0.04 7.59 7.72 2b5fB1 TRP 239 HZ2 -0.03 0.09 -0.15 -0.04 7.44 7.32 2b5fB1 TRP 239 HZ3 0.34 -0.05 -0.04 -0.04 7.13 7.34 2b5fB1 TRP 239 HH2 -0.15 -0.01 -0.08 -0.04 7.19 6.91 2b5fB1 ASP 240 H 0.28 0.42 -0.32 -0.55 8.40 8.24 2b5fB1 ASP 240 HA 0.28 0.02 0.36 -0.75 4.63 4.54 2b5fB1 ASP 240 HB2 0.19 0.15 0.19 -0.04 2.71 3.19 2b5fB1 ASP 240 HB3 0.20 -0.06 -0.11 -0.04 2.70 2.70 2b5fB1 ASP 241 H 0.21 0.45 -0.14 -0.55 8.40 8.37 2b5fB1 ASP 241 HA 0.10 0.05 0.78 -0.75 4.63 4.81 2b5fB1 ASP 241 HB2 0.18 0.19 0.12 -0.04 2.71 3.17 2b5fB1 ASP 241 HB3 0.19 -0.05 0.04 -0.04 2.70 2.83 2b5fB1 GLN 242 H 0.34 0.39 -0.40 -0.55 8.47 8.25 2b5fB1 GLN 242 HA 0.47 0.05 0.24 -0.75 4.36 4.37 2b5fB1 GLN 242 HB2 0.34 0.15 0.12 -0.04 2.15 2.71 2b5fB1 GLN 242 HB3 0.54 0.16 0.15 -0.04 2.02 2.83 2b5fB1 GLN 242 HG2 0.79 0.02 -0.04 -0.04 2.40 3.13 2b5fB1 GLN 242 HG3 0.67 -0.09 -0.20 -0.04 2.39 2.72 2b5fB1 GLN 242 HE21 0.11 0.04 -0.21 -0.04 6.97 6.87 2b5fB1 GLN 242 HE22 0.20 0.13 -0.02 -0.04 7.69 7.95 2b5fB1 TRP 243 H 0.49 0.25 -0.27 -0.55 7.97 7.89 2b5fB1 TRP 243 HA 0.18 0.05 0.34 -0.75 4.62 4.44 2b5fB1 TRP 243 HB2 0.04 -0.03 0.04 -0.04 3.23 3.23 2b5fB1 TRP 243 HB3 0.06 0.08 0.07 -0.04 3.23 3.41 2b5fB1 TRP 243 HD1 0.09 0.20 0.01 -0.04 7.22 7.47 2b5fB1 TRP 243 HE1 0.03 0.06 0.08 -0.04 10.20 10.33 2b5fB1 TRP 243 HE3 0.01 -0.06 -0.18 -0.04 7.59 7.31 2b5fB1 TRP 243 HZ2 -0.01 -0.03 0.01 -0.04 7.44 7.37 2b5fB1 TRP 243 HZ3 -0.01 0.00 -0.05 -0.04 7.13 7.04 2b5fB1 TRP 243 HH2 -0.02 -0.02 -0.03 -0.04 7.19 7.08 2b5fB1 ILE 244 H -1.17 0.46 -0.29 -0.55 8.25 6.69 2b5fB1 ILE 244 HA -1.07 -0.02 0.51 -0.75 4.18 2.85 2b5fB1 ILE 244 HB -1.36 0.27 0.10 -0.04 1.89 0.86 2b5fB1 ILE 244 HG12 -1.82 -0.05 0.07 -0.04 1.49 -0.34 2b5fB1 ILE 244 HG13 -2.56 -0.02 0.07 -0.04 1.21 -1.34 2b5fB1 ILE 244 HG23 -0.90 -0.03 -0.14 -0.04 0.93 -0.17 2b5fB1 ILE 244 HD13 -0.46 0.00 0.08 -0.04 0.88 0.47 2b5fB1 PHE 245 H -0.34 0.52 -0.26 -0.55 8.34 7.70 2b5fB1 PHE 245 HA -0.14 0.00 0.49 -0.75 4.62 4.22 2b5fB1 PHE 245 HB2 -0.03 0.16 0.08 -0.04 3.15 3.33 2b5fB1 PHE 245 HB3 -0.15 -0.11 0.11 -0.04 3.06 2.87 2b5fB1 PHE 245 HD2 -0.09 -0.08 -0.05 -0.04 7.28 7.03 2b5fB1 PHE 245 HE2 -0.13 -0.07 -0.16 -0.04 7.38 6.98 2b5fB1 PHE 245 HZ -0.13 0.17 -0.18 -0.04 7.32 7.14 2b5fB1 TRP 246 H 0.15 0.29 -0.42 -0.55 7.97 7.44 2b5fB1 TRP 246 HA -0.12 0.10 0.92 -0.75 4.62 4.77 2b5fB1 TRP 246 HB2 -0.04 0.08 0.15 -0.04 3.23 3.38 2b5fB1 TRP 246 HB3 -0.34 -0.02 0.01 -0.04 3.23 2.84 2b5fB1 TRP 246 HD1 0.13 0.23 -0.14 -0.04 7.22 7.40 2b5fB1 TRP 246 HE1 0.24 0.02 -0.05 -0.04 10.20 10.36 2b5fB1 TRP 246 HE3 -0.72 -0.00 0.02 -0.04 7.59 6.85 2b5fB1 TRP 246 HZ2 -0.43 0.02 -0.05 -0.04 7.44 6.94 2b5fB1 TRP 246 HZ3 -0.10 -0.00 -0.01 -0.04 7.13 6.97 2b5fB1 TRP 246 HH2 -0.17 0.01 -0.05 -0.04 7.19 6.94 2b5fB1 VAL 247 H 0.13 0.52 0.18 -0.55 8.24 8.52 2b5fB1 VAL 247 HA 0.12 0.06 0.26 -0.75 4.13 3.82 2b5fB1 VAL 247 HB 0.23 0.03 0.14 -0.04 2.12 2.47 2b5fB1 VAL 247 HG13 0.23 0.00 -0.13 -0.04 0.97 1.03 2b5fB1 VAL 247 HG23 0.32 0.01 0.04 -0.04 0.95 1.28 2b5fB1 GLY 248 H -0.09 0.45 0.07 -0.55 8.43 8.32 2b5fB1 GLY 248 HA2 0.02 0.02 0.51 -0.51 4.01 4.05 2b5fB1 GLY 248 HA3 -0.08 0.10 0.32 -0.51 4.01 3.84 2b5fB1 PRO 249 HA 0.12 0.11 0.44 -0.51 4.44 4.61 2b5fB1 PRO 249 HB2 0.17 0.06 -0.06 -0.04 2.28 2.40 2b5fB1 PRO 249 HB3 0.10 0.02 -0.08 -0.04 2.02 2.02 2b5fB1 PRO 249 HG2 -0.01 0.14 -0.06 -0.04 2.03 2.05 2b5fB1 PRO 249 HG3 0.04 -0.05 -0.01 -0.04 2.03 1.97 2b5fB1 PRO 249 HD2 -0.00 0.04 -0.73 -0.04 3.68 2.94 2b5fB1 PRO 249 HD3 -0.06 0.22 0.03 -0.04 3.65 3.80 2b5fB1 PHE 250 H 0.36 0.59 -0.19 -0.55 8.34 8.55 2b5fB1 PHE 250 HA 0.20 0.01 0.45 -0.75 4.62 4.52 2b5fB1 PHE 250 HB2 0.02 0.14 0.15 -0.04 3.15 3.42 2b5fB1 PHE 250 HB3 -0.09 -0.01 -0.02 -0.04 3.06 2.89 2b5fB1 PHE 250 HD2 -0.41 -0.05 -0.06 -0.04 7.28 6.72 2b5fB1 PHE 250 HE2 -0.21 -0.08 -0.10 -0.04 7.38 6.95 2b5fB1 PHE 250 HZ 0.10 -0.03 -0.04 -0.04 7.32 7.30 2b5fB1 ILE 251 H 0.24 0.54 -0.16 -0.55 8.25 8.33 2b5fB1 ILE 251 HA 0.24 0.03 0.57 -0.75 4.18 4.26 2b5fB1 ILE 251 HB 0.14 0.13 0.17 -0.04 1.89 2.28 2b5fB1 ILE 251 HG12 0.17 -0.04 0.04 -0.04 1.49 1.61 2b5fB1 ILE 251 HG13 0.19 0.08 0.09 -0.04 1.21 1.54 2b5fB1 ILE 251 HG23 0.11 -0.02 -0.15 -0.04 0.93 0.83 2b5fB1 ILE 251 HD13 0.12 -0.02 -0.03 -0.04 0.88 0.91 2b5fB1 GLY 252 H 0.17 0.63 -0.00 -0.55 8.43 8.68 2b5fB1 GLY 252 HA2 0.21 0.03 0.54 -0.51 4.01 4.28 2b5fB1 GLY 252 HA3 0.18 0.13 0.39 -0.51 4.01 4.20 2b5fB1 ALA 253 H 0.22 0.60 -0.19 -0.55 8.40 8.47 2b5fB1 ALA 253 HA 0.15 0.05 0.39 -0.75 4.34 4.18 2b5fB1 ALA 253 HB3 0.20 0.00 0.09 -0.04 1.41 1.66 2b5fB1 ALA 254 H 0.25 0.45 -0.16 -0.55 8.40 8.39 2b5fB1 ALA 254 HA 0.03 0.08 0.47 -0.75 4.34 4.17 2b5fB1 ALA 254 HB3 0.19 0.02 0.12 -0.04 1.41 1.69 2b5fB1 VAL 255 H 0.20 0.61 -0.12 -0.55 8.24 8.38 2b5fB1 VAL 255 HA 0.14 0.03 0.50 -0.75 4.13 4.04 2b5fB1 VAL 255 HB 0.29 0.10 0.04 -0.04 2.12 2.51 2b5fB1 VAL 255 HG13 0.09 -0.02 0.04 -0.04 0.97 1.04 2b5fB1 VAL 255 HG23 0.10 0.06 0.05 -0.04 0.95 1.12 2b5fB1 ALA 256 H 0.20 0.08 -0.92 -0.55 8.40 7.21 2b5fB1 ALA 256 HA -0.11 0.03 0.49 -0.75 4.34 3.99 2b5fB1 ALA 256 HB3 0.06 0.09 0.09 -0.04 1.41 1.61 2b5fB1 ALA 257 H 0.10 0.37 -0.01 -0.55 8.40 8.32 2b5fB1 ALA 257 HA -0.44 0.07 0.39 -0.75 4.34 3.60 2b5fB1 ALA 257 HB3 -0.01 0.02 0.11 -0.04 1.41 1.48 2b5fB1 ALA 258 H 0.02 0.43 -0.11 -0.55 8.40 8.19 2b5fB1 ALA 258 HA -0.03 0.09 0.38 -0.75 4.34 4.02 2b5fB1 ALA 258 HB3 0.05 0.01 0.08 -0.04 1.41 1.51 2b5fB1 TYR 259 H 0.17 0.40 -0.41 -0.55 8.29 7.90 2b5fB1 TYR 259 HA 0.03 0.00 0.48 -0.75 4.56 4.32 2b5fB1 TYR 259 HB2 0.19 0.06 0.13 -0.04 3.06 3.40 2b5fB1 TYR 259 HB3 -0.03 0.11 0.06 -0.04 2.98 3.07 2b5fB1 TYR 259 HD2 -0.33 0.01 0.01 -0.04 7.15 6.79 2b5fB1 TYR 259 HE2 -0.28 -0.02 -0.01 -0.04 6.85 6.51 2b5fB1 HIS 260 H -0.04 0.42 -0.41 -0.55 8.41 7.84 2b5fB1 HIS 260 HA -0.23 0.14 0.55 -0.75 4.63 4.33 2b5fB1 HIS 260 HB2 -0.30 0.02 0.08 -0.04 3.26 3.01 2b5fB1 HIS 260 HB3 -0.44 0.10 0.06 -0.04 3.20 2.88 2b5fB1 HIS 260 HD2 0.10 -0.04 -0.08 -0.04 6.97 6.91 2b5fB1 HIS 260 HE1 -0.03 -0.07 0.03 -0.04 7.75 7.64 2b5fB1 GLN 261 H -0.03 0.32 -0.79 -0.55 8.47 7.43 2b5fB1 GLN 261 HA -0.04 0.12 0.66 -0.75 4.36 4.35 2b5fB1 GLN 261 HB2 -0.04 -0.02 0.07 -0.04 2.15 2.12 2b5fB1 GLN 261 HB3 0.03 0.41 0.27 -0.04 2.02 2.68 2b5fB1 TYR 262 H 0.06 0.33 -0.12 -0.55 8.29 8.01 2b5fB1 TYR 262 HA -0.06 0.10 0.68 -0.75 4.56 4.53 2b5fB1 TYR 262 HB2 -0.01 0.01 0.10 -0.04 3.06 3.12 2b5fB1 TYR 262 HB3 -0.03 0.03 0.20 -0.04 2.98 3.14 2b5fB1 TYR 262 HD2 -0.02 0.01 0.03 -0.04 7.15 7.14 2b5fB1 TYR 262 HE2 -0.01 -0.03 0.01 -0.04 6.85 6.78 2b5fB1 VAL 263 H -0.09 0.23 -0.90 -0.55 8.24 6.93 2b5fB1 VAL 263 HA -0.09 0.05 0.20 -0.75 4.13 3.53 2b5fB1 VAL 263 HB -0.46 0.04 -0.01 -0.04 2.12 1.64 2b5fB1 VAL 263 HG13 -0.21 -0.02 0.04 -0.04 0.97 0.73 2b5fB1 VAL 263 HG23 -0.51 -0.01 -0.23 -0.04 0.95 0.16