============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. PHE 20 1.000 17.249 -19.138 43.761 -99.200 -91.000 PHE 36 1.000 20.936 3.525 56.782 -99.200 -91.000 TRP 42 1.040 9.104 8.356 60.487 -99.200 -91.000 TRP6 42 1.020 9.563 8.782 62.773 -99.200 -91.000 HIS 53 0.900 5.906 22.079 70.195 -99.200 -91.000 TYR 58 0.840 17.771 31.972 67.588 -99.200 -91.000 PHE 66 1.000 23.942 20.193 71.764 -99.200 -91.000 PHE 75 1.000 19.603 4.084 69.410 -99.200 -91.000 TYR 77 0.840 29.280 8.902 68.060 -99.200 -91.000 PHE 78 1.000 24.448 2.008 74.946 -99.200 -91.000 TYR 83 0.840 24.515 -3.797 72.508 -99.200 -91.000 TRP 107 1.040 25.686 -13.065 59.817 -99.200 -91.000 TRP6 107 1.020 23.529 -13.526 60.649 -99.200 -91.000 TRP 108 1.040 26.660 -12.755 65.350 -99.200 -91.000 TRP6 108 1.020 28.196 -13.415 63.678 -99.200 -91.000 PHE 115 1.000 17.804 -0.665 59.636 -99.200 -91.000 PHE 116 1.000 17.030 -1.259 64.469 -99.200 -91.000 PHE 149 1.000 19.448 -19.942 52.332 -99.200 -91.000 HIS 158 0.900 37.267 -14.581 48.933 -99.200 -91.000 PHE 173 1.000 26.333 6.771 45.962 -99.200 -91.000 PHE 182 1.000 33.421 0.949 45.879 -99.200 -91.000 PHE 191 1.000 48.064 -5.229 47.021 -99.200 -91.000 TYR 193 0.840 41.613 -15.617 39.358 -99.200 -91.000 PHE 202 1.000 26.842 -6.766 35.111 -99.200 -91.000 TYR 212 0.840 16.553 3.912 44.795 -99.200 -91.000 PHE 215 1.000 9.637 -0.658 48.080 -99.200 -91.000 HIS 217 0.900 7.264 5.487 42.060 -99.200 -91.000 TRP 236 1.040 43.563 24.819 28.886 -99.200 -91.000 TRP6 236 1.020 44.581 26.397 30.325 -99.200 -91.000 TYR 238 0.840 36.394 20.688 32.249 -99.200 -91.000 PHE 245 1.000 38.468 18.130 43.261 -99.200 -91.000 PHE 248 1.000 41.322 19.360 50.174 -99.200 -91.000 PHE 252 1.000 38.620 15.472 53.539 -99.200 -91.000 TRP 255 1.040 44.292 18.015 56.987 -99.200 -91.000 TRP6 255 1.020 43.108 19.882 56.122 -99.200 -91.000 HIS 264 0.900 41.351 6.173 70.940 -99.200 -91.000 HIS 267 0.900 37.210 8.514 72.139 -99.200 -91.000 TRP 274 1.040 34.079 7.491 70.692 -99.200 -91.000 TRP6 274 1.020 35.334 5.535 70.267 -99.200 -91.000 PHE 290 1.000 16.134 26.633 63.156 -99.200 -91.000 PHE 300 1.000 23.510 12.364 48.008 -99.200 -91.000 PHE 311 1.000 24.800 26.975 47.341 -99.200 -91.000 PHE 318 1.000 29.686 29.229 55.827 -99.200 -91.000 PHE 320 1.000 36.595 22.772 49.963 -99.200 -91.000 PHE 331 1.000 34.841 8.189 57.930 -99.200 -91.000 PHE 340 1.000 31.606 6.599 47.220 -99.200 -91.000 PHE 354 1.000 39.702 25.235 37.960 -99.200 -91.000 PHE 362 1.000 40.793 31.023 31.164 -99.200 -91.000 TYR 365 0.840 39.385 28.775 26.583 -99.200 -91.000 HIS 366 0.900 31.714 31.829 23.889 -99.200 -91.000 PHE 372 1.000 35.370 24.417 34.167 -99.200 -91.000 TYR 402 0.840 29.680 9.423 26.981 -99.200 -91.000 PHE 421 1.000 53.603 11.133 39.320 -99.200 -91.000 TYR 428 0.840 36.461 4.054 51.511 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1otuB1 ARG 18 HA -0.01 -0.01 0.22 -0.75 4.34 3.79 1otuB1 ARG 18 HB2 -0.00 0.06 0.06 -0.04 1.90 1.97 1otuB1 ARG 18 HB3 -0.00 -0.06 0.10 -0.04 1.80 1.79 1otuB1 ARG 18 HG2 -0.00 -0.02 -0.36 -0.04 1.67 1.24 1otuB1 ARG 18 HG3 -0.00 0.00 -0.04 -0.04 1.67 1.59 1otuB1 ARG 18 HD2 -0.00 -0.00 -0.03 -0.04 3.22 3.15 1otuB1 ARG 18 HD3 -0.00 0.03 -0.04 -0.04 3.22 3.16 1otuB1 ARG 19 H -0.01 0.22 0.10 -0.55 8.46 8.21 1otuB1 ARG 19 HA -0.01 0.05 0.35 -0.75 4.34 3.98 1otuB1 ARG 19 HB2 -0.00 0.03 0.14 -0.04 1.90 2.03 1otuB1 ARG 19 HB3 -0.01 -0.02 0.08 -0.04 1.80 1.82 1otuB1 ARG 19 HG2 -0.00 0.02 -0.02 -0.04 1.67 1.63 1otuB1 ARG 19 HG3 -0.01 0.01 -0.12 -0.04 1.67 1.51 1otuB1 ARG 19 HD2 -0.00 0.02 0.00 -0.04 3.22 3.20 1otuB1 ARG 19 HD3 -0.00 -0.02 0.05 -0.04 3.22 3.21 1otuB1 GLN 20 H -0.01 0.14 -0.29 -0.55 8.47 7.76 1otuB1 GLN 20 HA -0.01 0.08 0.33 -0.75 4.36 4.00 1otuB1 GLN 20 HB2 -0.01 0.03 0.06 -0.04 2.15 2.19 1otuB1 GLN 20 HB3 -0.02 -0.02 0.07 -0.04 2.02 2.01 1otuB1 GLN 20 HG2 -0.03 -0.01 -0.33 -0.04 2.40 1.99 1otuB1 GLN 20 HG3 -0.02 0.01 -0.04 -0.04 2.39 2.31 1otuB1 GLN 20 HE21 -0.03 0.02 -0.02 -0.04 6.97 6.90 1otuB1 GLN 20 HE22 -0.02 0.00 -0.03 -0.04 7.69 7.60 1otuB1 LEU 21 H -0.02 0.15 -0.11 -0.55 8.37 7.85 1otuB1 LEU 21 HA -0.02 -0.00 0.39 -0.75 4.35 3.97 1otuB1 LEU 21 HB2 -0.02 -0.00 0.14 -0.04 1.64 1.72 1otuB1 LEU 21 HB3 -0.01 0.16 0.17 -0.04 1.64 1.91 1otuB1 LEU 21 HG -0.02 -0.03 0.02 -0.04 1.64 1.57 1otuB1 LEU 21 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 1otuB1 LEU 21 HD23 -0.01 -0.02 -0.26 -0.04 0.89 0.57 1otuB1 ILE 22 H -0.01 0.59 -0.17 -0.55 8.25 8.11 1otuB1 ILE 22 HA -0.01 -0.05 0.32 -0.75 4.18 3.69 1otuB1 ILE 22 HB -0.01 0.20 0.08 -0.04 1.89 2.11 1otuB1 ILE 22 HG12 -0.00 -0.05 0.01 -0.04 1.49 1.41 1otuB1 ILE 22 HG13 -0.01 0.17 -0.05 -0.04 1.21 1.28 1otuB1 ILE 22 HG23 -0.00 -0.02 -0.02 -0.04 0.93 0.85 1otuB1 ILE 22 HD13 -0.00 -0.02 -0.07 -0.04 0.88 0.75 1otuB1 ARG 23 H -0.01 0.55 -0.41 -0.55 8.46 8.04 1otuB1 ARG 23 HA -0.01 0.06 0.71 -0.75 4.34 4.35 1otuB1 ARG 23 HB2 -0.01 0.14 0.19 -0.04 1.90 2.18 1otuB1 ARG 23 HB3 -0.01 -0.05 -0.02 -0.04 1.80 1.68 1otuB1 ARG 23 HG2 -0.00 -0.02 0.03 -0.04 1.67 1.64 1otuB1 ARG 23 HG3 -0.01 -0.00 -0.03 -0.04 1.67 1.59 1otuB1 ARG 23 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 1otuB1 ARG 23 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1otuB1 GLN 24 H -0.01 0.46 0.12 -0.55 8.47 8.50 1otuB1 GLN 24 HA -0.01 0.05 0.41 -0.75 4.36 4.06 1otuB1 GLN 24 HB2 -0.02 0.02 0.20 -0.04 2.15 2.31 1otuB1 GLN 24 HB3 -0.03 -0.05 -0.05 -0.04 2.02 1.86 1otuB1 GLN 24 HG2 -0.03 0.00 -0.02 -0.04 2.40 2.31 1otuB1 GLN 24 HG3 -0.03 0.05 -0.15 -0.04 2.39 2.23 1otuB1 GLN 24 HE21 -0.12 -0.01 -0.03 -0.04 6.97 6.77 1otuB1 GLN 24 HE22 -0.07 0.02 -0.03 -0.04 7.69 7.56 1otuB1 LEU 25 H -0.01 0.73 -0.01 -0.55 8.37 8.54 1otuB1 LEU 25 HA -0.00 -0.00 0.39 -0.75 4.35 3.98 1otuB1 LEU 25 HB2 -0.00 0.06 0.10 -0.04 1.64 1.75 1otuB1 LEU 25 HB3 -0.00 -0.01 -0.03 -0.04 1.64 1.56 1otuB1 LEU 25 HG -0.01 0.04 -0.08 -0.04 1.64 1.55 1otuB1 LEU 25 HD13 -0.00 -0.00 -0.04 -0.04 0.93 0.84 1otuB1 LEU 25 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.82 1otuB1 LEU 26 H -0.00 0.31 -0.19 -0.55 8.37 7.94 1otuB1 LEU 26 HA -0.00 -0.02 0.30 -0.75 4.35 3.87 1otuB1 LEU 26 HB2 -0.00 0.12 0.06 -0.04 1.64 1.78 1otuB1 LEU 26 HB3 -0.00 -0.06 0.16 -0.04 1.64 1.70 1otuB1 LEU 26 HG -0.00 0.20 0.21 -0.04 1.64 2.00 1otuB1 LEU 26 HD13 -0.00 -0.04 0.08 -0.04 0.93 0.92 1otuB1 LEU 26 HD23 -0.00 -0.04 0.03 -0.04 0.89 0.84 1otuB1 GLU 27 H -0.00 0.24 -1.43 -0.55 8.60 6.87 1otuB1 GLU 27 HA 0.00 0.13 0.90 -0.75 4.29 4.56 1otuB1 GLU 27 HB2 -0.00 0.26 0.01 -0.04 2.09 2.31 1otuB1 GLU 27 HB3 0.00 -0.04 0.16 -0.04 1.99 2.07 1otuB1 GLU 27 HG2 0.00 -0.07 0.04 -0.04 2.34 2.27 1otuB1 GLU 27 HG3 0.00 -0.07 0.14 -0.04 2.34 2.37 1otuB1 ARG 28 H 0.00 0.34 -0.02 -0.55 8.46 8.24 1otuB1 ARG 28 HA 0.02 0.09 0.73 -0.75 4.34 4.42 1otuB1 ARG 28 HB2 0.00 0.32 0.24 -0.04 1.90 2.42 1otuB1 ARG 28 HB3 0.01 -0.08 0.01 -0.04 1.80 1.70 1otuB1 ARG 28 HG2 0.03 -0.17 0.13 -0.04 1.67 1.62 1otuB1 ARG 28 HG3 0.01 0.12 0.05 -0.04 1.67 1.81 1otuB1 ARG 28 HD2 0.02 -0.03 0.02 -0.04 3.22 3.18 1otuB1 ARG 28 HD3 0.01 0.03 0.06 -0.04 3.22 3.28 1otuB1 ASP 29 H 0.02 0.11 0.14 -0.55 8.40 8.12 1otuB1 ASP 29 HA 0.01 -0.07 0.29 -0.75 4.63 4.11 1otuB1 ASP 29 HB2 -0.00 -0.02 -0.00 -0.04 2.71 2.64 1otuB1 ASP 29 HB3 -0.01 0.17 -0.07 -0.04 2.70 2.75 1otuB1 LYS 30 H 0.02 0.17 -0.54 -0.55 8.42 7.51 1otuB1 LYS 30 HA 0.01 0.13 0.85 -0.75 4.32 4.55 1otuB1 LYS 30 HB2 0.01 0.08 0.05 -0.04 1.87 1.98 1otuB1 LYS 30 HB3 0.01 -0.08 -0.00 -0.04 1.79 1.68 1otuB1 LYS 30 HG2 0.00 -0.05 -0.06 -0.04 1.46 1.31 1otuB1 LYS 30 HG3 0.00 0.34 -0.22 -0.04 1.46 1.55 1otuB1 LYS 30 HD2 0.00 0.04 -0.01 -0.04 1.69 1.67 1otuB1 LYS 30 HD3 0.00 -0.09 -0.01 -0.04 1.68 1.54 1otuB1 LYS 30 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.94 1otuB1 LYS 30 HE3 -0.00 -0.06 -0.01 -0.04 2.99 2.87 1otuB1 THR 31 H 0.01 0.29 -0.02 -0.55 8.28 8.02 1otuB1 THR 31 HA 0.02 0.22 0.85 -0.75 4.39 4.73 1otuB1 THR 31 HB 0.02 -0.00 0.01 -0.04 4.32 4.31 1otuB1 THR 31 HG23 0.03 -0.01 -0.05 -0.04 1.22 1.15 1otuB1 PRO 32 HA 0.01 0.06 0.41 -0.51 4.44 4.41 1otuB1 PRO 32 HB2 0.02 -0.13 0.15 -0.04 2.28 2.28 1otuB1 PRO 32 HB3 0.01 0.08 0.12 -0.04 2.02 2.19 1otuB1 PRO 32 HG2 0.02 0.07 0.11 -0.04 2.03 2.19 1otuB1 PRO 32 HG3 0.01 0.13 0.10 -0.04 2.03 2.23 1otuB1 PRO 32 HD2 0.03 0.03 0.19 -0.04 3.68 3.88 1otuB1 PRO 32 HD3 0.02 0.36 0.27 -0.04 3.65 4.26 1otuB1 LEU 33 H 0.01 0.22 0.20 -0.55 8.37 8.25 1otuB1 LEU 33 HA 0.04 0.08 0.39 -0.75 4.35 4.11 1otuB1 LEU 33 HB2 0.01 0.06 0.16 -0.04 1.64 1.83 1otuB1 LEU 33 HB3 -0.01 -0.01 0.11 -0.04 1.64 1.69 1otuB1 LEU 33 HG 0.04 -0.03 0.07 -0.04 1.64 1.68 1otuB1 LEU 33 HD13 -0.02 0.02 0.02 -0.04 0.93 0.91 1otuB1 LEU 33 HD23 -0.06 0.01 -0.28 -0.04 0.89 0.52 1otuB1 ALA 34 H 0.02 0.04 -0.39 -0.55 8.40 7.52 1otuB1 ALA 34 HA 0.03 0.11 0.38 -0.75 4.34 4.10 1otuB1 ALA 34 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 1otuB1 ILE 35 H 0.04 0.26 -0.21 -0.55 8.25 7.79 1otuB1 ILE 35 HA 0.06 0.10 0.43 -0.75 4.18 4.01 1otuB1 ILE 35 HB 0.04 0.16 0.12 -0.04 1.89 2.16 1otuB1 ILE 35 HG12 0.04 0.01 0.01 -0.04 1.49 1.51 1otuB1 ILE 35 HG13 0.04 -0.01 0.01 -0.04 1.21 1.21 1otuB1 ILE 35 HG23 0.04 -0.02 -0.18 -0.04 0.93 0.73 1otuB1 ILE 35 HD13 0.03 -0.01 -0.01 -0.04 0.88 0.85 1otuB1 LEU 36 H 0.05 0.40 -0.08 -0.55 8.37 8.19 1otuB1 LEU 36 HA 0.04 -0.03 0.31 -0.75 4.35 3.92 1otuB1 LEU 36 HB2 0.07 0.09 0.08 -0.04 1.64 1.84 1otuB1 LEU 36 HB3 0.05 0.00 -0.02 -0.04 1.64 1.62 1otuB1 LEU 36 HG 0.04 0.14 -0.16 -0.04 1.64 1.62 1otuB1 LEU 36 HD13 0.03 0.01 -0.03 -0.04 0.93 0.89 1otuB1 LEU 36 HD23 0.03 -0.04 -0.12 -0.04 0.89 0.72 1otuB1 PHE 37 H 0.19 0.60 -0.23 -0.55 8.34 8.35 1otuB1 PHE 37 HA -0.00 -0.01 0.35 -0.75 4.62 4.21 1otuB1 PHE 37 HB2 -0.02 -0.00 0.11 -0.04 3.15 3.20 1otuB1 PHE 37 HB3 -0.03 0.12 0.07 -0.04 3.06 3.19 1otuB1 PHE 37 HD2 -0.04 0.02 -0.09 -0.04 7.28 7.13 1otuB1 PHE 37 HE2 -0.06 0.01 -0.01 -0.04 7.38 7.29 1otuB1 PHE 37 HZ -0.03 0.01 0.00 -0.04 7.32 7.26 1otuB1 MET 38 H 0.11 0.45 -0.36 -0.55 8.47 8.13 1otuB1 MET 38 HA 0.00 0.05 0.63 -0.75 4.52 4.45 1otuB1 MET 38 HB2 0.08 0.08 0.25 -0.04 2.15 2.52 1otuB1 MET 38 HB3 0.09 -0.06 0.03 -0.04 2.03 2.05 1otuB1 MET 38 HG2 0.15 0.24 0.11 -0.04 2.63 3.09 1otuB1 MET 38 HG3 0.13 -0.04 0.01 -0.04 2.56 2.62 1otuB1 MET 38 HE3 0.01 0.01 -0.03 -0.04 2.10 2.05 1otuB1 ALA 39 H 0.01 0.59 0.05 -0.55 8.40 8.51 1otuB1 ALA 39 HA -0.01 -0.03 0.32 -0.75 4.34 3.87 1otuB1 ALA 39 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 1otuB1 ALA 40 H -0.10 0.36 -0.58 -0.55 8.40 7.53 1otuB1 ALA 40 HA -0.07 0.06 0.31 -0.75 4.34 3.89 1otuB1 ALA 40 HB3 -0.22 0.06 0.04 -0.04 1.41 1.25 1otuB1 VAL 41 H -0.23 0.35 -0.05 -0.55 8.24 7.76 1otuB1 VAL 41 HA -0.12 0.01 0.38 -0.75 4.13 3.64 1otuB1 VAL 41 HB -0.00 0.06 0.11 -0.04 2.12 2.24 1otuB1 VAL 41 HG13 0.03 -0.01 0.02 -0.04 0.97 0.97 1otuB1 VAL 41 HG23 -0.28 0.06 0.17 -0.04 0.95 0.86 1otuB1 VAL 42 H -0.05 0.59 -0.24 -0.55 8.24 7.99 1otuB1 VAL 42 HA -0.06 0.04 0.29 -0.75 4.13 3.65 1otuB1 VAL 42 HB -0.03 0.03 0.12 -0.04 2.12 2.20 1otuB1 VAL 42 HG13 -0.05 -0.00 -0.25 -0.04 0.97 0.63 1otuB1 VAL 42 HG23 -0.03 0.08 -0.01 -0.04 0.95 0.96 1otuB1 GLY 43 H -0.04 0.73 0.01 -0.55 8.43 8.59 1otuB1 GLY 43 HA2 -0.03 -0.10 0.24 -0.51 4.01 3.61 1otuB1 GLY 43 HA3 -0.02 0.15 0.38 -0.51 4.01 4.01 1otuB1 THR 44 H -0.04 0.64 -0.31 -0.55 8.28 8.02 1otuB1 THR 44 HA -0.00 0.05 0.20 -0.75 4.39 3.89 1otuB1 THR 44 HB -0.04 0.13 0.19 -0.04 4.32 4.56 1otuB1 THR 44 HG23 -0.01 -0.03 -0.07 -0.04 1.22 1.08 1otuB1 LEU 45 H -0.05 0.61 0.02 -0.55 8.37 8.41 1otuB1 LEU 45 HA -0.06 -0.09 0.32 -0.75 4.35 3.77 1otuB1 LEU 45 HB2 -0.07 0.17 0.22 -0.04 1.64 1.92 1otuB1 LEU 45 HB3 -0.10 -0.06 -0.02 -0.04 1.64 1.41 1otuB1 LEU 45 HG -0.07 -0.06 0.04 -0.04 1.64 1.51 1otuB1 LEU 45 HD13 -0.04 0.03 0.07 -0.04 0.93 0.95 1otuB1 LEU 45 HD23 -0.10 -0.02 -0.02 -0.04 0.89 0.71 1otuB1 VAL 46 H -0.06 0.62 -0.16 -0.55 8.24 8.09 1otuB1 VAL 46 HA -0.08 -0.04 0.32 -0.75 4.13 3.56 1otuB1 VAL 46 HB -0.04 0.18 0.05 -0.04 2.12 2.27 1otuB1 VAL 46 HG13 -0.04 -0.06 -0.48 -0.04 0.97 0.35 1otuB1 VAL 46 HG23 -0.06 0.01 0.01 -0.04 0.95 0.87 1otuB1 GLY 47 H -0.02 0.65 -0.08 -0.55 8.43 8.44 1otuB1 GLY 47 HA2 0.03 -0.07 0.35 -0.51 4.01 3.81 1otuB1 GLY 47 HA3 0.04 0.06 0.44 -0.51 4.01 4.03 1otuB1 LEU 48 H -0.02 0.35 0.05 -0.55 8.37 8.21 1otuB1 LEU 48 HA -0.17 -0.01 0.34 -0.75 4.35 3.76 1otuB1 LEU 48 HB2 -0.08 0.13 0.07 -0.04 1.64 1.72 1otuB1 LEU 48 HB3 -0.11 -0.06 0.04 -0.04 1.64 1.47 1otuB1 LEU 48 HG -0.02 -0.05 0.01 -0.04 1.64 1.54 1otuB1 LEU 48 HD13 0.04 -0.01 0.05 -0.04 0.93 0.97 1otuB1 LEU 48 HD23 -0.00 -0.02 -0.09 -0.04 0.89 0.73 1otuB1 ALA 49 H -0.09 0.57 -0.58 -0.55 8.40 7.75 1otuB1 ALA 49 HA -0.17 -0.06 0.47 -0.75 4.34 3.82 1otuB1 ALA 49 HB3 -0.17 0.03 0.09 -0.04 1.41 1.32 1otuB1 ALA 50 H -0.04 0.90 0.27 -0.55 8.40 8.98 1otuB1 ALA 50 HA 0.06 -0.10 0.32 -0.75 4.34 3.87 1otuB1 ALA 50 HB3 0.03 0.00 0.01 -0.04 1.41 1.41 1otuB1 VAL 51 H 0.00 0.64 -0.55 -0.55 8.24 7.78 1otuB1 VAL 51 HA 0.07 0.03 0.40 -0.75 4.13 3.88 1otuB1 VAL 51 HB -0.23 0.17 0.14 -0.04 2.12 2.16 1otuB1 VAL 51 HG13 -0.36 -0.02 -0.10 -0.04 0.97 0.45 1otuB1 VAL 51 HG23 0.01 0.08 -0.14 -0.04 0.95 0.86 1otuB1 ALA 52 H -0.08 0.59 0.18 -0.55 8.40 8.54 1otuB1 ALA 52 HA -0.03 -0.05 0.39 -0.75 4.34 3.90 1otuB1 ALA 52 HB3 -0.00 0.01 0.15 -0.04 1.41 1.52 1otuB1 PHE 53 H 0.27 0.65 -0.41 -0.55 8.34 8.30 1otuB1 PHE 53 HA 0.08 -0.01 0.43 -0.75 4.62 4.37 1otuB1 PHE 53 HB2 0.24 -0.00 -0.01 -0.04 3.15 3.33 1otuB1 PHE 53 HB3 0.06 0.15 0.14 -0.04 3.06 3.36 1otuB1 PHE 53 HD2 -0.10 0.01 -0.02 -0.04 7.28 7.13 1otuB1 PHE 53 HE2 -0.09 0.03 -0.03 -0.04 7.38 7.25 1otuB1 PHE 53 HZ -0.04 0.00 -0.08 -0.04 7.32 7.16 1otuB1 ASP 54 H 0.19 0.58 0.10 -0.55 8.40 8.73 1otuB1 ASP 54 HA -0.15 -0.11 0.37 -0.75 4.63 3.98 1otuB1 ASP 54 HB2 0.10 0.04 0.23 -0.04 2.71 3.04 1otuB1 ASP 54 HB3 0.08 0.18 0.25 -0.04 2.70 3.17 1otuB1 LYS 55 H 0.01 0.71 -0.27 -0.55 8.42 8.32 1otuB1 LYS 55 HA 0.02 -0.01 0.45 -0.75 4.32 4.03 1otuB1 LYS 55 HB2 -0.01 0.03 0.13 -0.04 1.87 1.97 1otuB1 LYS 55 HB3 0.01 -0.07 -0.00 -0.04 1.79 1.69 1otuB1 LYS 55 HG2 -0.02 0.15 -0.14 -0.04 1.46 1.42 1otuB1 LYS 55 HG3 -0.06 -0.06 -0.10 -0.04 1.46 1.20 1otuB1 LYS 55 HD2 0.02 -0.04 0.00 -0.04 1.69 1.64 1otuB1 LYS 55 HD3 0.02 -0.04 0.02 -0.04 1.68 1.64 1otuB1 LYS 55 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 1otuB1 LYS 55 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 1otuB1 GLY 56 H -0.05 0.81 0.07 -0.55 8.43 8.71 1otuB1 GLY 56 HA2 -0.08 -0.07 0.41 -0.51 4.01 3.76 1otuB1 GLY 56 HA3 -0.16 0.04 0.39 -0.51 4.01 3.78 1otuB1 VAL 57 H -0.26 0.72 -0.06 -0.55 8.24 8.09 1otuB1 VAL 57 HA -0.17 0.03 0.38 -0.75 4.13 3.62 1otuB1 VAL 57 HB -0.24 0.10 0.10 -0.04 2.12 2.04 1otuB1 VAL 57 HG13 -0.14 -0.03 -0.27 -0.04 0.97 0.49 1otuB1 VAL 57 HG23 -0.71 0.02 -0.05 -0.04 0.95 0.17 1otuB1 ALA 58 H -0.04 0.49 -0.10 -0.55 8.40 8.20 1otuB1 ALA 58 HA -0.00 -0.04 0.38 -0.75 4.34 3.92 1otuB1 ALA 58 HB3 0.03 0.03 0.14 -0.04 1.41 1.56 1otuB1 TRP 59 H 0.21 0.58 0.01 -0.55 7.97 8.22 1otuB1 TRP 59 HA -0.04 -0.09 0.36 -0.75 4.62 4.10 1otuB1 TRP 59 HB2 -0.05 0.05 0.15 -0.04 3.23 3.35 1otuB1 TRP 59 HB3 -0.07 0.27 0.18 -0.04 3.23 3.57 1otuB1 TRP 59 HD1 -0.02 -0.00 0.04 -0.04 7.22 7.19 1otuB1 TRP 59 HE1 -0.02 -0.04 0.02 -0.04 10.20 10.13 1otuB1 TRP 59 HE3 -0.06 0.16 -0.46 -0.04 7.59 7.18 1otuB1 TRP 59 HZ2 -0.02 -0.03 0.01 -0.04 7.44 7.36 1otuB1 TRP 59 HZ3 -0.06 0.01 -0.01 -0.04 7.13 7.03 1otuB1 TRP 59 HH2 -0.04 -0.02 0.01 -0.04 7.19 7.10 1otuB1 LEU 60 H 0.25 0.54 -0.45 -0.55 8.37 8.16 1otuB1 LEU 60 HA 0.24 -0.08 0.70 -0.75 4.35 4.45 1otuB1 LEU 60 HB2 0.06 0.16 0.37 -0.04 1.64 2.19 1otuB1 LEU 60 HB3 0.09 0.01 0.12 -0.04 1.64 1.82 1otuB1 LEU 60 HG 0.19 0.20 0.06 -0.04 1.64 2.04 1otuB1 LEU 60 HD13 -0.04 -0.03 0.01 -0.04 0.93 0.83 1otuB1 LEU 60 HD23 0.42 -0.05 -0.02 -0.04 0.89 1.19 1otuB1 GLN 61 H 0.01 0.49 0.31 -0.55 8.47 8.74 1otuB1 GLN 61 HA -0.03 0.09 0.36 -0.75 4.36 4.03 1otuB1 GLN 61 HB2 -0.02 0.02 0.12 -0.04 2.15 2.22 1otuB1 GLN 61 HB3 -0.02 -0.10 0.05 -0.04 2.02 1.91 1otuB1 GLN 61 HG2 -0.02 -0.01 -0.10 -0.04 2.40 2.23 1otuB1 GLN 61 HG3 -0.02 0.12 0.01 -0.04 2.39 2.45 1otuB1 GLN 61 HE21 -0.03 -0.14 -0.05 -0.04 6.97 6.71 1otuB1 GLN 61 HE22 -0.02 0.01 -0.04 -0.04 7.69 7.60 1otuB1 ASN 62 H -0.09 0.31 -1.12 -0.55 8.53 7.09 1otuB1 ASN 62 HA -0.12 0.02 0.53 -0.75 4.76 4.44 1otuB1 ASN 62 HB2 -0.15 -0.03 -0.11 -0.04 2.88 2.55 1otuB1 ASN 62 HB3 -0.37 0.37 0.17 -0.04 2.79 2.91 1otuB1 ASN 62 HD21 -0.22 -0.07 -0.03 -0.04 7.03 6.67 1otuB1 ASN 62 HD22 -0.39 0.04 0.02 -0.04 7.74 7.37 1otuB1 GLN 63 H -0.38 0.56 0.27 -0.55 8.47 8.37 1otuB1 GLN 63 HA -0.30 -0.08 0.46 -0.75 4.36 3.68 1otuB1 GLN 63 HB2 -0.26 0.18 0.37 -0.04 2.15 2.40 1otuB1 GLN 63 HB3 -0.14 -0.03 0.01 -0.04 2.02 1.82 1otuB1 GLN 63 HG2 -0.44 0.00 0.09 -0.04 2.40 2.01 1otuB1 GLN 63 HG3 -0.26 -0.06 0.08 -0.04 2.39 2.11 1otuB1 GLN 63 HE21 -0.50 -0.02 0.05 -0.04 6.97 6.45 1otuB1 GLN 63 HE22 -0.31 -0.02 0.06 -0.04 7.69 7.37 1otuB1 ARG 64 H -0.10 0.72 -0.28 -0.55 8.46 8.25 1otuB1 ARG 64 HA -0.07 -0.05 0.37 -0.75 4.34 3.83 1otuB1 ARG 64 HB2 -0.06 0.15 0.02 -0.04 1.90 1.98 1otuB1 ARG 64 HB3 -0.04 -0.04 0.20 -0.04 1.80 1.88 1otuB1 ARG 64 HG2 -0.03 -0.17 0.01 -0.04 1.67 1.45 1otuB1 ARG 64 HG3 -0.04 0.34 -0.05 -0.04 1.67 1.88 1otuB1 ARG 64 HD2 -0.02 -0.18 0.02 -0.04 3.22 3.00 1otuB1 ARG 64 HD3 -0.01 0.10 0.09 -0.04 3.22 3.36 1otuB1 MET 65 H -0.13 0.27 -1.17 -0.55 8.47 6.90 1otuB1 MET 65 HA -0.14 0.10 0.93 -0.75 4.52 4.65 1otuB1 MET 65 HB2 -0.12 0.16 0.22 -0.04 2.15 2.37 1otuB1 MET 65 HB3 -0.11 -0.15 0.12 -0.04 2.03 1.85 1otuB1 MET 65 HG2 -0.10 0.32 -0.07 -0.04 2.63 2.74 1otuB1 MET 65 HG3 -0.09 -0.11 0.09 -0.04 2.56 2.41 1otuB1 MET 65 HE3 -0.12 -0.05 0.07 -0.04 2.10 1.96 1otuB1 GLY 66 H -0.13 0.34 0.20 -0.55 8.43 8.29 1otuB1 GLY 66 HA2 -0.06 0.01 0.42 -0.51 4.01 3.87 1otuB1 GLY 66 HA3 -0.10 0.02 0.41 -0.51 4.01 3.83 1otuB1 ALA 67 H -0.09 -0.12 -1.63 -0.55 8.40 6.02 1otuB1 ALA 67 HA -0.10 0.13 0.76 -0.75 4.34 4.38 1otuB1 ALA 67 HB3 -0.08 0.01 -0.03 -0.04 1.41 1.28 1otuB1 LEU 68 H -0.10 0.25 -0.14 -0.55 8.37 7.83 1otuB1 LEU 68 HA -0.04 0.06 0.28 -0.75 4.35 3.90 1otuB1 LEU 68 HB2 -0.26 -0.00 0.23 -0.04 1.64 1.57 1otuB1 LEU 68 HB3 -0.41 -0.01 -0.01 -0.04 1.64 1.16 1otuB1 LEU 68 HG -0.14 0.15 0.10 -0.04 1.64 1.72 1otuB1 LEU 68 HD13 -0.68 0.03 0.12 -0.04 0.93 0.35 1otuB1 LEU 68 HD23 0.04 -0.03 -0.08 -0.04 0.89 0.78 1otuB1 VAL 69 H -0.10 0.49 0.02 -0.55 8.24 8.10 1otuB1 VAL 69 HA -0.04 0.01 0.32 -0.75 4.13 3.67 1otuB1 VAL 69 HB -0.07 0.06 0.11 -0.04 2.12 2.18 1otuB1 VAL 69 HG13 -0.02 0.02 -0.14 -0.04 0.97 0.79 1otuB1 VAL 69 HG23 -0.03 -0.02 0.00 -0.04 0.95 0.87 1otuB1 HIS 70 H 0.08 0.19 -0.66 -0.55 8.41 7.48 1otuB1 HIS 70 HA -0.02 -0.02 0.40 -0.75 4.63 4.24 1otuB1 HIS 70 HB2 -0.03 0.02 0.02 -0.04 3.26 3.23 1otuB1 HIS 70 HB3 -0.03 0.34 0.05 -0.04 3.20 3.51 1otuB1 HIS 70 HD2 -0.02 -0.01 0.05 -0.04 6.97 6.95 1otuB1 HIS 70 HE1 -0.00 -0.06 -0.03 -0.04 7.75 7.62 1otuB1 THR 71 H 0.12 0.54 -0.29 -0.55 8.28 8.10 1otuB1 THR 71 HA 0.10 0.05 0.87 -0.75 4.39 4.66 1otuB1 THR 71 HB 0.10 -0.13 0.10 -0.04 4.32 4.34 1otuB1 THR 71 HG23 0.20 0.06 -0.08 -0.04 1.22 1.35 1otuB1 ALA 72 H 0.03 0.40 -0.38 -0.55 8.40 7.91 1otuB1 ALA 72 HA 0.10 0.12 0.46 -0.75 4.34 4.27 1otuB1 ALA 72 HB3 0.04 -0.02 0.05 -0.04 1.41 1.45 1otuB1 ASP 73 H 0.04 0.05 -0.38 -0.55 8.40 7.57 1otuB1 ASP 73 HA 0.05 0.13 0.60 -0.75 4.63 4.66 1otuB1 ASP 73 HB2 0.03 -0.02 -0.01 -0.04 2.71 2.66 1otuB1 ASP 73 HB3 0.02 0.03 0.05 -0.04 2.70 2.75 1otuB1 ASN 74 H 0.05 0.11 -0.06 -0.55 8.53 8.08 1otuB1 ASN 74 HA 0.07 0.08 0.56 -0.75 4.76 4.72 1otuB1 ASN 74 HB2 0.04 0.03 0.10 -0.04 2.88 3.02 1otuB1 ASN 74 HB3 0.05 0.05 0.19 -0.04 2.79 3.04 1otuB1 ASN 74 HD21 0.03 0.02 -0.01 -0.04 7.03 7.03 1otuB1 ASN 74 HD22 0.03 0.03 0.02 -0.04 7.74 7.79 1otuB1 TYR 75 H 0.18 0.25 0.18 -0.55 8.29 8.35 1otuB1 TYR 75 HA 0.05 0.13 0.29 -0.75 4.56 4.27 1otuB1 TYR 75 HB2 0.01 0.07 0.16 -0.04 3.06 3.26 1otuB1 TYR 75 HB3 0.00 -0.02 0.19 -0.04 2.98 3.11 1otuB1 TYR 75 HD2 -0.03 0.02 -0.05 -0.04 7.15 7.05 1otuB1 TYR 75 HE2 -0.12 0.02 -0.01 -0.04 6.85 6.71 1otuB1 PRO 76 HA -0.01 0.08 0.39 -0.51 4.44 4.39 1otuB1 PRO 76 HB2 0.05 0.01 -0.03 -0.04 2.28 2.27 1otuB1 PRO 76 HB3 0.05 0.06 0.04 -0.04 2.02 2.13 1otuB1 PRO 76 HG2 0.10 0.04 0.04 -0.04 2.03 2.18 1otuB1 PRO 76 HG3 0.23 0.07 0.05 -0.04 2.03 2.33 1otuB1 PRO 76 HD2 0.13 0.05 0.05 -0.04 3.68 3.87 1otuB1 PRO 76 HD3 0.32 0.10 0.16 -0.04 3.65 4.19 1otuB1 LEU 77 H 0.03 0.13 -0.62 -0.55 8.37 7.37 1otuB1 LEU 77 HA 0.02 -0.01 0.41 -0.75 4.35 4.02 1otuB1 LEU 77 HB2 0.04 -0.13 0.09 -0.04 1.64 1.60 1otuB1 LEU 77 HB3 0.04 0.30 0.14 -0.04 1.64 2.09 1otuB1 LEU 77 HG 0.05 0.04 0.01 -0.04 1.64 1.69 1otuB1 LEU 77 HD13 0.03 -0.02 0.08 -0.04 0.93 0.98 1otuB1 LEU 77 HD23 0.06 -0.02 0.05 -0.04 0.89 0.93 1otuB1 LEU 78 H -0.03 0.52 -0.09 -0.55 8.37 8.23 1otuB1 LEU 78 HA 0.07 0.04 0.49 -0.75 4.35 4.20 1otuB1 LEU 78 HB2 -0.18 0.20 0.35 -0.04 1.64 1.97 1otuB1 LEU 78 HB3 0.32 -0.01 0.06 -0.04 1.64 1.96 1otuB1 LEU 78 HG 0.09 0.31 0.09 -0.04 1.64 2.09 1otuB1 LEU 78 HD13 0.26 -0.03 0.01 -0.04 0.93 1.13 1otuB1 LEU 78 HD23 0.13 -0.06 -0.16 -0.04 0.89 0.76 1otuB1 LEU 79 H -0.29 0.36 0.09 -0.55 8.37 7.98 1otuB1 LEU 79 HA -0.03 0.10 0.25 -0.75 4.35 3.92 1otuB1 LEU 79 HB2 -0.18 -0.01 0.02 -0.04 1.64 1.44 1otuB1 LEU 79 HB3 -0.07 -0.01 0.01 -0.04 1.64 1.53 1otuB1 LEU 79 HG -0.51 -0.08 -0.04 -0.04 1.64 0.97 1otuB1 LEU 79 HD13 -0.10 0.02 0.00 -0.04 0.93 0.80 1otuB1 LEU 79 HD23 -0.93 0.06 0.07 -0.04 0.89 0.05 1otuB1 THR 80 H -0.01 0.09 -1.51 -0.55 8.28 6.30 1otuB1 THR 80 HA 0.01 0.04 0.61 -0.75 4.39 4.30 1otuB1 THR 80 HB 0.01 0.15 0.21 -0.04 4.32 4.65 1otuB1 THR 80 HG23 0.01 -0.04 -0.08 -0.04 1.22 1.08 1otuB1 VAL 81 H 0.04 0.67 0.28 -0.55 8.24 8.68 1otuB1 VAL 81 HA 0.06 -0.10 0.50 -0.75 4.13 3.83 1otuB1 VAL 81 HB 0.01 -0.09 0.16 -0.04 2.12 2.15 1otuB1 VAL 81 HG13 0.02 0.10 0.17 -0.04 0.97 1.22 1otuB1 VAL 81 HG23 0.02 0.05 -0.07 -0.04 0.95 0.91 1otuB1 ALA 82 H 0.10 0.52 -0.72 -0.55 8.40 7.75 1otuB1 ALA 82 HA 0.07 0.08 0.51 -0.75 4.34 4.25 1otuB1 ALA 82 HB3 0.20 0.03 -0.11 -0.04 1.41 1.48 1otuB1 PHE 83 H 0.20 0.17 -0.52 -0.55 8.34 7.64 1otuB1 PHE 83 HA 0.03 0.38 0.80 -0.75 4.62 5.08 1otuB1 PHE 83 HB2 0.02 0.12 -0.04 -0.04 3.15 3.21 1otuB1 PHE 83 HB3 0.02 0.13 0.21 -0.04 3.06 3.38 1otuB1 PHE 83 HD2 0.02 0.03 -0.32 -0.04 7.28 6.97 1otuB1 PHE 83 HE2 0.02 -0.02 -0.07 -0.04 7.38 7.26 1otuB1 PHE 83 HZ 0.01 -0.02 0.01 -0.04 7.32 7.29 1otuB1 LEU 84 H 0.29 0.53 0.22 -0.55 8.37 8.85 1otuB1 LEU 84 HA 0.26 0.05 0.42 -0.75 4.35 4.32 1otuB1 LEU 84 HB2 0.09 0.01 0.17 -0.04 1.64 1.86 1otuB1 LEU 84 HB3 0.09 -0.03 0.04 -0.04 1.64 1.71 1otuB1 LEU 84 HG 0.13 0.21 -0.03 -0.04 1.64 1.91 1otuB1 LEU 84 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.92 1otuB1 LEU 84 HD23 0.20 -0.01 0.02 -0.04 0.89 1.06 1otuB1 CYS 85 H 0.05 0.39 -0.12 -0.55 8.50 8.27 1otuB1 CYS 85 HA 0.01 0.00 0.44 -0.75 4.58 4.28 1otuB1 CYS 85 HB2 0.00 0.13 0.13 -0.04 2.97 3.19 1otuB1 CYS 85 HB3 -0.01 0.04 0.01 -0.04 2.97 2.97 1otuB1 SER 86 H -0.03 0.22 -0.33 -0.55 8.46 7.77 1otuB1 SER 86 HA -0.03 0.05 0.32 -0.75 4.49 4.08 1otuB1 SER 86 HB2 -0.13 0.11 -0.06 -0.04 3.95 3.83 1otuB1 SER 86 HB3 -0.06 0.08 -0.16 -0.04 3.93 3.74 1otuB1 ALA 87 H -0.09 0.24 -0.83 -0.55 8.40 7.16 1otuB1 ALA 87 HA -0.13 -0.07 0.84 -0.75 4.34 4.23 1otuB1 ALA 87 HB3 -0.19 -0.00 0.15 -0.04 1.41 1.32 1otuB1 VAL 88 H 0.02 1.05 0.29 -0.55 8.24 9.05 1otuB1 VAL 88 HA 0.06 -0.04 0.39 -0.75 4.13 3.80 1otuB1 VAL 88 HB 0.03 0.08 0.17 -0.04 2.12 2.36 1otuB1 VAL 88 HG13 0.04 -0.02 -0.05 -0.04 0.97 0.90 1otuB1 VAL 88 HG23 0.05 0.07 0.07 -0.04 0.95 1.10 1otuB1 LEU 89 H 0.03 0.58 -0.23 -0.55 8.37 8.20 1otuB1 LEU 89 HA 0.08 0.03 0.46 -0.75 4.35 4.17 1otuB1 LEU 89 HB2 0.02 0.06 0.02 -0.04 1.64 1.69 1otuB1 LEU 89 HB3 0.02 -0.00 -0.09 -0.04 1.64 1.53 1otuB1 LEU 89 HG -0.01 0.11 0.03 -0.04 1.64 1.73 1otuB1 LEU 89 HD13 -0.01 0.01 -0.12 -0.04 0.93 0.77 1otuB1 LEU 89 HD23 -0.10 -0.03 -0.09 -0.04 0.89 0.62 1otuB1 ALA 90 H 0.06 0.32 -0.34 -0.55 8.40 7.89 1otuB1 ALA 90 HA 0.13 -0.01 0.18 -0.75 4.34 3.90 1otuB1 ALA 90 HB3 0.13 0.04 0.05 -0.04 1.41 1.59 1otuB1 MET 91 H 0.12 0.66 -0.32 -0.55 8.47 8.39 1otuB1 MET 91 HA 0.16 -0.05 0.51 -0.75 4.52 4.39 1otuB1 MET 91 HB2 0.12 0.14 0.17 -0.04 2.15 2.54 1otuB1 MET 91 HB3 0.07 -0.10 0.05 -0.04 2.03 2.02 1otuB1 MET 91 HG2 0.00 -0.11 0.27 -0.04 2.63 2.75 1otuB1 MET 91 HG3 0.04 0.40 0.17 -0.04 2.56 3.13 1otuB1 MET 91 HE3 0.06 -0.01 -0.11 -0.04 2.10 2.00 1otuB1 PHE 92 H 0.27 0.52 0.02 -0.55 8.34 8.60 1otuB1 PHE 92 HA 0.19 -0.11 0.35 -0.75 4.62 4.30 1otuB1 PHE 92 HB2 0.07 -0.03 0.18 -0.04 3.15 3.33 1otuB1 PHE 92 HB3 0.05 0.17 0.21 -0.04 3.06 3.45 1otuB1 PHE 92 HD2 0.03 0.03 -0.15 -0.04 7.28 7.15 1otuB1 PHE 92 HE2 -0.04 0.07 -0.09 -0.04 7.38 7.27 1otuB1 PHE 92 HZ -0.15 -0.04 -0.03 -0.04 7.32 7.06 1otuB1 GLY 93 H 0.24 0.42 -0.87 -0.55 8.43 7.67 1otuB1 GLY 93 HA2 0.00 0.05 0.59 -0.51 4.01 4.13 1otuB1 GLY 93 HA3 0.01 0.00 0.34 -0.51 4.01 3.86 1otuB1 TYR 94 H 0.19 0.52 0.26 -0.55 8.29 8.70 1otuB1 TYR 94 HA -0.21 0.02 0.38 -0.75 4.56 3.99 1otuB1 TYR 94 HB2 -0.05 0.02 0.23 -0.04 3.06 3.21 1otuB1 TYR 94 HB3 -0.25 -0.10 0.01 -0.04 2.98 2.61 1otuB1 TYR 94 HD2 -0.37 0.26 -0.01 -0.04 7.15 6.99 1otuB1 TYR 94 HE2 -0.06 0.25 -0.03 -0.04 6.85 6.97 1otuB1 PHE 95 H 0.20 0.70 -0.28 -0.55 8.34 8.41 1otuB1 PHE 95 HA -0.01 -0.06 0.44 -0.75 4.62 4.23 1otuB1 PHE 95 HB2 -0.03 -0.01 -0.01 -0.04 3.15 3.06 1otuB1 PHE 95 HB3 -0.22 0.14 0.12 -0.04 3.06 3.06 1otuB1 PHE 95 HD2 -0.03 -0.02 0.02 -0.04 7.28 7.22 1otuB1 PHE 95 HE2 0.05 -0.01 -0.03 -0.04 7.38 7.35 1otuB1 PHE 95 HZ 0.08 -0.01 -0.03 -0.04 7.32 7.32 1otuB1 LEU 96 H -0.39 0.50 0.03 -0.55 8.37 7.97 1otuB1 LEU 96 HA -0.59 -0.07 0.24 -0.75 4.35 3.17 1otuB1 LEU 96 HB2 -0.46 0.26 0.21 -0.04 1.64 1.61 1otuB1 LEU 96 HB3 -0.32 -0.04 0.15 -0.04 1.64 1.39 1otuB1 LEU 96 HG -0.54 -0.01 0.02 -0.04 1.64 1.06 1otuB1 LEU 96 HD13 -0.78 -0.03 0.01 -0.04 0.93 0.09 1otuB1 LEU 96 HD23 -1.35 0.05 0.10 -0.04 0.89 -0.34 1otuB1 VAL 97 H -0.09 0.31 -1.38 -0.55 8.24 6.53 1otuB1 VAL 97 HA -0.09 0.09 0.93 -0.75 4.13 4.30 1otuB1 VAL 97 HB -0.21 0.18 0.17 -0.04 2.12 2.22 1otuB1 VAL 97 HG13 -0.19 0.01 -0.05 -0.04 0.97 0.70 1otuB1 VAL 97 HG23 -0.18 0.09 -0.17 -0.04 0.95 0.64 1otuB1 ARG 98 H -0.04 0.75 0.40 -0.55 8.46 9.01 1otuB1 ARG 98 HA -0.04 0.06 0.49 -0.75 4.34 4.09 1otuB1 ARG 98 HB2 0.14 -0.05 0.13 -0.04 1.90 2.07 1otuB1 ARG 98 HB3 0.12 -0.04 0.13 -0.04 1.80 1.97 1otuB1 ARG 98 HG2 -0.14 0.50 0.31 -0.04 1.67 2.29 1otuB1 ARG 98 HG3 -0.00 -0.13 0.04 -0.04 1.67 1.53 1otuB1 ARG 98 HD2 -1.19 0.05 0.01 -0.04 3.22 2.06 1otuB1 ARG 98 HD3 -0.37 -0.06 -0.02 -0.04 3.22 2.72 1otuB1 LYS 99 H 0.12 0.54 -0.07 -0.55 8.42 8.46 1otuB1 LYS 99 HA -0.01 0.19 0.84 -0.75 4.32 4.58 1otuB1 LYS 99 HB2 0.36 -0.07 0.00 -0.04 1.87 2.13 1otuB1 LYS 99 HB3 0.18 0.05 -0.08 -0.04 1.79 1.90 1otuB1 LYS 99 HG2 0.20 -0.04 0.00 -0.04 1.46 1.58 1otuB1 LYS 99 HG3 -0.49 0.02 0.13 -0.04 1.46 1.08 1otuB1 LYS 99 HD2 -0.02 0.08 0.09 -0.04 1.69 1.80 1otuB1 LYS 99 HD3 0.14 -0.05 0.01 -0.04 1.68 1.74 1otuB1 LYS 99 HE2 -0.12 0.01 0.05 -0.04 2.99 2.89 1otuB1 LYS 99 HE3 -0.00 -0.02 0.03 -0.04 2.99 2.95 1otuB1 TYR 100 H 0.07 0.08 -0.45 -0.55 8.29 7.45 1otuB1 TYR 100 HA -0.08 0.15 0.72 -0.75 4.56 4.59 1otuB1 TYR 100 HB2 -0.17 0.25 -0.09 -0.04 3.06 3.02 1otuB1 TYR 100 HB3 -0.12 -0.05 0.06 -0.04 2.98 2.83 1otuB1 TYR 100 HD2 -0.20 -0.10 -0.28 -0.04 7.15 6.54 1otuB1 TYR 100 HE2 -0.32 -0.06 -0.07 -0.04 6.85 6.36 1otuB1 ALA 101 H -0.01 0.45 -0.00 -0.55 8.40 8.30 1otuB1 ALA 101 HA -0.07 0.04 0.51 -0.75 4.34 4.07 1otuB1 ALA 101 HB3 -0.09 0.03 0.01 -0.04 1.41 1.32 1otuB1 PRO 102 HA -0.08 0.11 0.38 -0.51 4.44 4.34 1otuB1 PRO 102 HB2 -0.01 -0.01 -0.01 -0.04 2.28 2.22 1otuB1 PRO 102 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 1otuB1 PRO 102 HG2 0.01 0.02 0.05 -0.04 2.03 2.07 1otuB1 PRO 102 HG3 0.00 0.17 0.11 -0.04 2.03 2.27 1otuB1 PRO 102 HD2 -0.04 0.05 0.11 -0.04 3.68 3.75 1otuB1 PRO 102 HD3 -0.03 0.09 -0.03 -0.04 3.65 3.64 1otuB1 GLU 103 H -0.06 -0.02 -0.48 -0.55 8.60 7.49 1otuB1 GLU 103 HA -0.05 0.15 0.38 -0.75 4.29 4.02 1otuB1 GLU 103 HB2 -0.06 -0.02 -0.02 -0.04 2.09 1.95 1otuB1 GLU 103 HB3 -0.05 0.03 0.04 -0.04 1.99 1.96 1otuB1 GLU 103 HG2 -0.09 -0.02 0.00 -0.04 2.34 2.19 1otuB1 GLU 103 HG3 -0.10 0.01 -0.06 -0.04 2.34 2.15 1otuB1 ALA 104 H -0.09 0.37 -0.25 -0.55 8.40 7.89 1otuB1 ALA 104 HA -0.07 -0.07 0.36 -0.75 4.34 3.81 1otuB1 ALA 104 HB3 -0.09 -0.03 0.08 -0.04 1.41 1.33 1otuB1 GLY 105 H -0.15 0.07 -0.06 -0.55 8.43 7.74 1otuB1 GLY 105 HA2 -0.20 -0.08 0.12 -0.51 4.01 3.34 1otuB1 GLY 105 HA3 -0.21 0.10 0.21 -0.51 4.01 3.60 1otuB1 GLY 106 H -0.15 0.31 -0.38 -0.55 8.43 7.66 1otuB1 GLY 106 HA2 -0.36 0.09 0.31 -0.51 4.01 3.55 1otuB1 GLY 106 HA3 -0.20 0.06 0.76 -0.51 4.01 4.12 1otuB1 SER 107 H 0.28 0.06 0.14 -0.55 8.46 8.39 1otuB1 SER 107 HA 0.27 -0.02 0.26 -0.75 4.49 4.25 1otuB1 SER 107 HB2 0.12 -0.09 0.19 -0.04 3.95 4.13 1otuB1 SER 107 HB3 0.10 0.12 0.25 -0.04 3.93 4.37 1otuB1 GLY 108 H -0.01 0.03 0.06 -0.55 8.43 7.96 1otuB1 GLY 108 HA2 -0.02 0.28 0.25 -0.51 4.01 4.01 1otuB1 GLY 108 HA3 -0.01 0.24 0.74 -0.51 4.01 4.47 1otuB1 ILE 109 H -0.03 0.01 0.00 -0.55 8.25 7.68 1otuB1 ILE 109 HA 0.06 0.12 0.51 -0.75 4.18 4.11 1otuB1 ILE 109 HB -0.16 0.02 0.06 -0.04 1.89 1.77 1otuB1 ILE 109 HG12 0.20 0.05 -0.08 -0.04 1.49 1.62 1otuB1 ILE 109 HG13 0.15 -0.04 -0.12 -0.04 1.21 1.16 1otuB1 ILE 109 HG23 0.41 0.02 -0.14 -0.04 0.93 1.19 1otuB1 ILE 109 HD13 0.55 -0.01 -0.02 -0.04 0.88 1.36 1otuB1 PRO 110 HA -0.02 0.17 0.37 -0.51 4.44 4.45 1otuB1 PRO 110 HB2 -0.04 0.14 -0.10 -0.04 2.28 2.24 1otuB1 PRO 110 HB3 -0.04 0.08 0.00 -0.04 2.02 2.03 1otuB1 PRO 110 HG2 -0.08 0.15 0.06 -0.04 2.03 2.12 1otuB1 PRO 110 HG3 -0.28 0.06 0.11 -0.04 2.03 1.88 1otuB1 PRO 110 HD2 -0.07 0.13 -0.00 -0.04 3.68 3.70 1otuB1 PRO 110 HD3 -0.21 -0.19 0.24 -0.04 3.65 3.45 1otuB1 GLU 111 H -0.03 0.09 -0.55 -0.55 8.60 7.57 1otuB1 GLU 111 HA -0.01 0.14 0.39 -0.75 4.29 4.06 1otuB1 GLU 111 HB2 -0.02 0.07 0.09 -0.04 2.09 2.18 1otuB1 GLU 111 HB3 -0.02 0.01 -0.03 -0.04 1.99 1.91 1otuB1 GLU 111 HG2 -0.03 -0.13 -0.03 -0.04 2.34 2.10 1otuB1 GLU 111 HG3 -0.04 0.31 0.04 -0.04 2.34 2.61 1otuB1 ILE 112 H -0.00 0.42 0.00 -0.55 8.25 8.12 1otuB1 ILE 112 HA -0.00 0.01 0.25 -0.75 4.18 3.69 1otuB1 ILE 112 HB 0.02 -0.01 0.07 -0.04 1.89 1.93 1otuB1 ILE 112 HG12 -0.00 0.20 0.15 -0.04 1.49 1.80 1otuB1 ILE 112 HG13 0.01 -0.04 -0.06 -0.04 1.21 1.08 1otuB1 ILE 112 HG23 -0.00 -0.00 -0.15 -0.04 0.93 0.73 1otuB1 ILE 112 HD13 -0.01 -0.00 0.02 -0.04 0.88 0.86 1otuB1 GLU 113 H 0.01 0.63 -0.43 -0.55 8.60 8.26 1otuB1 GLU 113 HA -0.03 0.01 0.39 -0.75 4.29 3.90 1otuB1 GLU 113 HB2 0.03 -0.16 0.03 -0.04 2.09 1.95 1otuB1 GLU 113 HB3 0.03 0.11 0.04 -0.04 1.99 2.13 1otuB1 GLU 113 HG2 0.02 0.00 -0.18 -0.04 2.34 2.15 1otuB1 GLU 113 HG3 -0.02 0.23 0.10 -0.04 2.34 2.60 1otuB1 GLY 114 H 0.00 0.54 -0.29 -0.55 8.43 8.13 1otuB1 GLY 114 HA2 0.01 0.05 0.64 -0.51 4.01 4.20 1otuB1 GLY 114 HA3 0.01 0.10 0.31 -0.51 4.01 3.92 1otuB1 ALA 115 H 0.00 0.84 0.04 -0.55 8.40 8.74 1otuB1 ALA 115 HA 0.02 -0.06 0.34 -0.75 4.34 3.89 1otuB1 ALA 115 HB3 0.02 0.00 -0.11 -0.04 1.41 1.28 1otuB1 LEU 116 H -0.04 0.23 -1.09 -0.55 8.37 6.94 1otuB1 LEU 116 HA -0.15 0.01 0.52 -0.75 4.35 3.97 1otuB1 LEU 116 HB2 -0.09 0.31 0.09 -0.04 1.64 1.91 1otuB1 LEU 116 HB3 -0.22 -0.10 0.01 -0.04 1.64 1.29 1otuB1 LEU 116 HG -0.06 0.31 -0.02 -0.04 1.64 1.82 1otuB1 LEU 116 HD13 -0.10 0.02 -0.17 -0.04 0.93 0.64 1otuB1 LEU 116 HD23 -0.10 -0.05 -0.03 -0.04 0.89 0.67 1otuB1 GLU 117 H -0.04 0.38 0.04 -0.55 8.60 8.43 1otuB1 GLU 117 HA -0.02 0.02 0.49 -0.75 4.29 4.03 1otuB1 GLU 117 HB2 0.02 0.09 0.13 -0.04 2.09 2.28 1otuB1 GLU 117 HB3 0.03 -0.03 0.13 -0.04 1.99 2.08 1otuB1 GLU 117 HG2 0.00 -0.05 0.08 -0.04 2.34 2.34 1otuB1 GLU 117 HG3 0.01 0.13 0.15 -0.04 2.34 2.60 1otuB1 ASP 118 H 0.02 0.14 -1.07 -0.55 8.40 6.94 1otuB1 ASP 118 HA 0.07 0.08 0.24 -0.75 4.63 4.26 1otuB1 ASP 118 HB2 0.08 0.28 0.15 -0.04 2.71 3.19 1otuB1 ASP 118 HB3 0.08 -0.08 0.19 -0.04 2.70 2.84 1otuB1 GLN 119 H 0.03 0.23 -0.20 -0.55 8.47 7.98 1otuB1 GLN 119 HA 0.03 0.23 0.87 -0.75 4.36 4.73 1otuB1 GLN 119 HB2 0.02 -0.03 -0.09 -0.04 2.15 2.01 1otuB1 GLN 119 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 1otuB1 GLN 119 HG2 0.02 0.00 -0.35 -0.04 2.40 2.03 1otuB1 GLN 119 HG3 0.01 -0.04 -0.07 -0.04 2.39 2.25 1otuB1 GLN 119 HE21 0.03 -0.08 -0.03 -0.04 6.97 6.84 1otuB1 GLN 119 HE22 0.03 0.22 -0.26 -0.04 7.69 7.65 1otuB1 ARG 120 H 0.03 0.18 -0.07 -0.55 8.46 8.05 1otuB1 ARG 120 HA 0.02 0.19 0.50 -0.75 4.34 4.30 1otuB1 ARG 120 HB2 0.01 -0.14 -0.11 -0.04 1.90 1.62 1otuB1 ARG 120 HB3 0.00 0.00 0.07 -0.04 1.80 1.83 1otuB1 ARG 120 HG2 0.01 -0.15 -0.62 -0.04 1.67 0.87 1otuB1 ARG 120 HG3 0.00 -0.05 -0.09 -0.04 1.67 1.49 1otuB1 ARG 120 HD2 0.01 0.11 0.31 -0.04 3.22 3.62 1otuB1 ARG 120 HD3 0.01 0.04 -0.00 -0.04 3.22 3.22 1otuB1 PRO 121 HA 0.07 0.19 0.77 -0.51 4.44 4.96 1otuB1 PRO 121 HB2 0.04 -0.06 -0.07 -0.04 2.28 2.14 1otuB1 PRO 121 HB3 0.10 0.03 0.03 -0.04 2.02 2.14 1otuB1 PRO 121 HG2 0.04 0.06 -0.01 -0.04 2.03 2.09 1otuB1 PRO 121 HG3 0.05 0.08 -0.12 -0.04 2.03 2.00 1otuB1 PRO 121 HD2 0.00 0.09 0.16 -0.04 3.68 3.89 1otuB1 PRO 121 HD3 0.02 0.21 0.11 -0.04 3.65 3.95 1otuB1 VAL 122 H 0.11 0.19 0.04 -0.55 8.24 8.04 1otuB1 VAL 122 HA -0.01 0.22 0.77 -0.75 4.13 4.35 1otuB1 VAL 122 HB 0.20 0.00 0.21 -0.04 2.12 2.49 1otuB1 VAL 122 HG13 0.12 -0.02 -0.01 -0.04 0.97 1.02 1otuB1 VAL 122 HG23 0.07 0.04 -0.13 -0.04 0.95 0.89 1otuB1 ARG 123 H -0.24 0.32 -0.22 -0.55 8.46 7.77 1otuB1 ARG 123 HA -2.10 0.11 0.44 -0.75 4.34 2.04 1otuB1 ARG 123 HB2 -0.47 0.03 0.17 -0.04 1.90 1.58 1otuB1 ARG 123 HB3 -1.12 0.02 0.15 -0.04 1.80 0.81 1otuB1 ARG 123 HG2 -0.04 -0.02 -0.05 -0.04 1.67 1.52 1otuB1 ARG 123 HG3 -0.13 0.05 -0.03 -0.04 1.67 1.51 1otuB1 ARG 123 HD2 0.12 0.00 -0.00 -0.04 3.22 3.30 1otuB1 ARG 123 HD3 0.11 0.04 -0.02 -0.04 3.22 3.31 1otuB1 TRP 124 H -0.25 0.83 0.21 -0.55 7.97 8.21 1otuB1 TRP 124 HA -0.27 -0.04 0.30 -0.75 4.62 3.85 1otuB1 TRP 124 HB2 -0.04 0.02 -0.00 -0.04 3.23 3.16 1otuB1 TRP 124 HB3 -0.06 0.04 0.13 -0.04 3.23 3.30 1otuB1 TRP 124 HD1 0.25 0.17 0.15 -0.04 7.22 7.75 1otuB1 TRP 124 HE1 0.26 0.03 -0.01 -0.04 10.20 10.44 1otuB1 TRP 124 HE3 0.09 -0.02 -0.48 -0.04 7.59 7.14 1otuB1 TRP 124 HZ2 0.05 0.03 0.03 -0.04 7.44 7.51 1otuB1 TRP 124 HZ3 0.10 0.04 -0.03 -0.04 7.13 7.20 1otuB1 TRP 124 HH2 0.05 0.04 0.01 -0.04 7.19 7.25 1otuB1 TRP 125 H -1.26 0.13 -0.08 -0.55 7.97 6.21 1otuB1 TRP 125 HA -0.21 0.07 0.34 -0.75 4.62 4.06 1otuB1 TRP 125 HB2 -0.47 0.06 0.11 -0.04 3.23 2.88 1otuB1 TRP 125 HB3 -1.61 -0.01 0.10 -0.04 3.23 1.68 1otuB1 TRP 125 HD1 -0.23 0.05 -0.15 -0.04 7.22 6.85 1otuB1 TRP 125 HE1 -0.18 0.04 -0.05 -0.04 10.20 9.97 1otuB1 TRP 125 HE3 -2.95 -0.00 0.09 -0.04 7.59 4.69 1otuB1 TRP 125 HZ2 -0.15 0.05 -0.03 -0.04 7.44 7.27 1otuB1 TRP 125 HZ3 -0.24 0.08 0.08 -0.04 7.13 7.02 1otuB1 TRP 125 HH2 -0.10 0.00 -0.09 -0.04 7.19 6.95 1otuB1 ARG 126 H -0.88 0.16 -1.07 -0.55 8.46 6.12 1otuB1 ARG 126 HA -0.16 0.19 0.89 -0.75 4.34 4.51 1otuB1 ARG 126 HB2 -0.71 0.01 0.20 -0.04 1.90 1.35 1otuB1 ARG 126 HB3 -0.25 0.09 0.09 -0.04 1.80 1.69 1otuB1 ARG 126 HG2 -0.08 0.06 0.05 -0.04 1.67 1.67 1otuB1 ARG 126 HG3 -0.37 -0.13 -0.13 -0.04 1.67 0.99 1otuB1 ARG 126 HD2 -0.14 -0.14 0.03 -0.04 3.22 2.92 1otuB1 ARG 126 HD3 -0.13 0.18 0.14 -0.04 3.22 3.36 1otuB1 VAL 127 H -0.35 0.51 0.21 -0.55 8.24 8.06 1otuB1 VAL 127 HA -0.11 0.02 0.37 -0.75 4.13 3.65 1otuB1 VAL 127 HB -0.09 -0.10 0.00 -0.04 2.12 1.89 1otuB1 VAL 127 HG13 -0.08 0.00 -0.14 -0.04 0.97 0.72 1otuB1 VAL 127 HG23 -0.22 0.10 -0.05 -0.04 0.95 0.74 1otuB1 LEU 128 H 0.00 0.24 -0.04 -0.55 8.37 8.03 1otuB1 LEU 128 HA -0.03 -0.04 0.32 -0.75 4.35 3.84 1otuB1 LEU 128 HB2 0.12 0.16 0.08 -0.04 1.64 1.96 1otuB1 LEU 128 HB3 -0.01 -0.02 -0.01 -0.04 1.64 1.55 1otuB1 LEU 128 HG 0.18 -0.07 0.03 -0.04 1.64 1.75 1otuB1 LEU 128 HD13 0.04 -0.00 -0.08 -0.04 0.93 0.86 1otuB1 LEU 128 HD23 -0.06 -0.04 0.02 -0.04 0.89 0.78 1otuB1 PRO 129 HA 0.29 -0.07 0.43 -0.51 4.44 4.59 1otuB1 PRO 129 HB2 0.18 0.03 0.01 -0.04 2.28 2.46 1otuB1 PRO 129 HB3 0.24 -0.04 0.10 -0.04 2.02 2.28 1otuB1 PRO 129 HG2 0.04 0.23 0.08 -0.04 2.03 2.34 1otuB1 PRO 129 HG3 0.08 0.06 0.05 -0.04 2.03 2.19 1otuB1 PRO 129 HD2 0.04 0.13 -0.33 -0.04 3.68 3.48 1otuB1 PRO 129 HD3 0.12 0.01 0.04 -0.04 3.65 3.78 1otuB1 VAL 130 H 0.02 0.56 -0.28 -0.55 8.24 7.99 1otuB1 VAL 130 HA -0.04 0.02 0.40 -0.75 4.13 3.76 1otuB1 VAL 130 HB -0.06 -0.06 0.14 -0.04 2.12 2.10 1otuB1 VAL 130 HG13 -0.08 0.07 -0.08 -0.04 0.97 0.84 1otuB1 VAL 130 HG23 -0.05 0.04 -0.12 -0.04 0.95 0.79 1otuB1 LYS 131 H -0.03 0.83 0.18 -0.55 8.42 8.84 1otuB1 LYS 131 HA -0.04 -0.03 0.38 -0.75 4.32 3.87 1otuB1 LYS 131 HB2 -0.06 -0.06 0.08 -0.04 1.87 1.79 1otuB1 LYS 131 HB3 -0.07 0.00 0.02 -0.04 1.79 1.71 1otuB1 LYS 131 HG2 -0.10 -0.01 0.00 -0.04 1.46 1.32 1otuB1 LYS 131 HG3 -0.11 -0.03 -0.11 -0.04 1.46 1.17 1otuB1 LYS 131 HD2 -0.06 -0.04 0.00 -0.04 1.69 1.55 1otuB1 LYS 131 HD3 -0.06 -0.04 -0.02 -0.04 1.68 1.52 1otuB1 LYS 131 HE2 -0.04 -0.09 0.07 -0.04 2.99 2.89 1otuB1 LYS 131 HE3 -0.04 -0.17 0.02 -0.04 2.99 2.76 1otuB1 PHE 132 H 0.09 0.70 -0.10 -0.55 8.34 8.47 1otuB1 PHE 132 HA -0.24 -0.03 0.34 -0.75 4.62 3.94 1otuB1 PHE 132 HB2 -0.23 0.03 0.08 -0.04 3.15 3.00 1otuB1 PHE 132 HB3 -0.31 -0.04 0.21 -0.04 3.06 2.88 1otuB1 PHE 132 HD2 -0.92 -0.02 0.00 -0.04 7.28 6.31 1otuB1 PHE 132 HE2 -0.26 -0.02 -0.07 -0.04 7.38 6.98 1otuB1 PHE 132 HZ -0.16 0.01 -0.14 -0.04 7.32 6.99 1otuB1 PHE 133 H -0.19 0.21 0.09 -0.55 8.34 7.90 1otuB1 PHE 133 HA -0.23 -0.06 0.31 -0.75 4.62 3.89 1otuB1 PHE 133 HB2 0.04 0.23 0.14 -0.04 3.15 3.52 1otuB1 PHE 133 HB3 0.18 -0.04 0.04 -0.04 3.06 3.19 1otuB1 PHE 133 HD2 0.01 0.12 0.11 -0.04 7.28 7.48 1otuB1 PHE 133 HE2 0.08 -0.03 0.03 -0.04 7.38 7.43 1otuB1 PHE 133 HZ 0.15 -0.03 0.01 -0.04 7.32 7.41 1otuB1 GLY 134 H 0.11 0.53 -0.55 -0.55 8.43 7.97 1otuB1 GLY 134 HA2 0.04 -0.01 0.45 -0.51 4.01 3.98 1otuB1 GLY 134 HA3 -0.01 0.15 0.37 -0.51 4.01 4.00 1otuB1 GLY 135 H 0.05 0.65 0.19 -0.55 8.43 8.77 1otuB1 GLY 135 HA2 0.02 0.04 0.50 -0.51 4.01 4.06 1otuB1 GLY 135 HA3 0.15 0.06 0.37 -0.51 4.01 4.08 1otuB1 LEU 136 H 0.06 0.53 -0.65 -0.55 8.37 7.77 1otuB1 LEU 136 HA -0.22 -0.07 0.36 -0.75 4.35 3.66 1otuB1 LEU 136 HB2 -0.14 0.11 0.01 -0.04 1.64 1.58 1otuB1 LEU 136 HB3 -0.11 0.01 -0.09 -0.04 1.64 1.41 1otuB1 LEU 136 HG -0.33 -0.05 -0.02 -0.04 1.64 1.20 1otuB1 LEU 136 HD13 -0.58 -0.03 -0.17 -0.04 0.93 0.11 1otuB1 LEU 136 HD23 -0.43 -0.02 -0.04 -0.04 0.89 0.35 1otuB1 GLY 137 H 0.08 0.74 -0.25 -0.55 8.43 8.46 1otuB1 GLY 137 HA2 -0.00 0.04 0.46 -0.51 4.01 4.00 1otuB1 GLY 137 HA3 0.13 0.11 0.18 -0.51 4.01 3.92 1otuB1 THR 138 H 0.02 0.33 0.07 -0.55 8.28 8.15 1otuB1 THR 138 HA 0.02 -0.02 0.35 -0.75 4.39 3.99 1otuB1 THR 138 HB -0.03 -0.04 -0.04 -0.04 4.32 4.16 1otuB1 THR 138 HG23 -0.19 -0.01 0.06 -0.04 1.22 1.03 1otuB1 LEU 139 H -0.02 0.71 -0.06 -0.55 8.37 8.45 1otuB1 LEU 139 HA -0.03 0.01 0.57 -0.75 4.35 4.15 1otuB1 LEU 139 HB2 -0.14 0.17 0.15 -0.04 1.64 1.79 1otuB1 LEU 139 HB3 -0.12 -0.09 -0.02 -0.04 1.64 1.36 1otuB1 LEU 139 HG 0.02 0.04 0.09 -0.04 1.64 1.76 1otuB1 LEU 139 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 1otuB1 LEU 139 HD23 -0.02 -0.03 -0.09 -0.04 0.89 0.72 1otuB1 GLY 140 H -0.09 0.35 -0.13 -0.55 8.43 8.02 1otuB1 GLY 140 HA2 -0.05 -0.00 0.38 -0.51 4.01 3.82 1otuB1 GLY 140 HA3 -0.05 0.20 0.45 -0.51 4.01 4.10 1otuB1 GLY 141 H -0.02 0.03 -1.42 -0.55 8.43 6.48 1otuB1 GLY 141 HA2 -0.01 0.07 0.74 -0.51 4.01 4.30 1otuB1 GLY 141 HA3 -0.00 -0.00 0.23 -0.51 4.01 3.73 1otuB1 GLY 142 H -0.01 0.17 0.31 -0.55 8.43 8.36 1otuB1 GLY 142 HA2 -0.00 -0.05 0.33 -0.51 4.01 3.78 1otuB1 GLY 142 HA3 0.00 0.20 1.01 -0.51 4.01 4.72 1otuB1 MET 143 H 0.00 0.30 0.37 -0.55 8.47 8.60 1otuB1 MET 143 HA 0.03 0.11 0.63 -0.75 4.52 4.54 1otuB1 MET 143 HB2 0.02 0.01 -0.04 -0.04 2.15 2.10 1otuB1 MET 143 HB3 0.05 -0.02 -0.02 -0.04 2.03 2.01 1otuB1 MET 143 HG2 0.05 0.00 0.02 -0.04 2.63 2.66 1otuB1 MET 143 HG3 0.03 0.15 0.18 -0.04 2.56 2.88 1otuB1 MET 143 HE3 0.14 0.01 -0.04 -0.04 2.10 2.16 1otuB1 VAL 144 H 0.05 0.19 0.06 -0.55 8.24 7.98 1otuB1 VAL 144 HA 0.02 0.24 0.27 -0.75 4.13 3.91 1otuB1 VAL 144 HB 0.07 0.16 -0.03 -0.04 2.12 2.28 1otuB1 VAL 144 HG13 0.05 -0.02 -0.08 -0.04 0.97 0.89 1otuB1 VAL 144 HG23 0.04 -0.02 -0.03 -0.04 0.95 0.90 1otuB1 LEU 145 H 0.01 0.59 -0.32 -0.55 8.37 8.10 1otuB1 LEU 145 HA 0.04 0.22 0.87 -0.75 4.35 4.73 1otuB1 LEU 145 HB2 0.04 0.03 -0.10 -0.04 1.64 1.57 1otuB1 LEU 145 HB3 0.10 -0.14 -0.15 -0.04 1.64 1.41 1otuB1 LEU 145 HG 0.07 -0.17 -0.57 -0.04 1.64 0.93 1otuB1 LEU 145 HD13 0.03 0.01 -0.38 -0.04 0.93 0.55 1otuB1 LEU 145 HD23 0.22 0.10 -0.57 -0.04 0.89 0.60 1otuB1 GLY 146 H -0.00 0.59 0.19 -0.55 8.43 8.67 1otuB1 GLY 146 HA2 -0.12 0.22 0.56 -0.51 4.01 4.15 1otuB1 GLY 146 HA3 -0.04 -0.34 0.41 -0.51 4.01 3.52 1otuB1 ARG 147 H -0.08 -0.00 0.24 -0.55 8.46 8.07 1otuB1 ARG 147 HA 0.18 0.26 0.74 -0.75 4.34 4.78 1otuB1 ARG 147 HB2 0.51 0.06 0.11 -0.04 1.90 2.53 1otuB1 ARG 147 HB3 0.01 0.11 -0.06 -0.04 1.80 1.83 1otuB1 ARG 147 HG2 -0.06 -0.10 0.02 -0.04 1.67 1.49 1otuB1 ARG 147 HG3 0.02 0.01 -0.24 -0.04 1.67 1.42 1otuB1 ARG 147 HD2 0.05 0.03 0.00 -0.04 3.22 3.26 1otuB1 ARG 147 HD3 -0.13 0.03 -0.01 -0.04 3.22 3.07 1otuB1 GLN 148 H -0.05 -0.20 0.15 -0.55 8.47 7.82 1otuB1 GLN 148 HA -0.13 0.27 0.47 -0.75 4.36 4.21 1otuB1 GLN 148 HB2 0.03 -0.31 0.24 -0.04 2.15 2.07 1otuB1 GLN 148 HB3 -0.14 0.16 0.10 -0.04 2.02 2.10 1otuB1 GLN 148 HG2 -0.16 -0.24 0.22 -0.04 2.40 2.19 1otuB1 GLN 148 HG3 -0.25 0.07 0.07 -0.04 2.39 2.24 1otuB1 GLN 148 HE21 -0.95 0.27 -0.38 -0.04 6.97 5.86 1otuB1 GLN 148 HE22 -4.02 -0.03 -0.07 -0.04 7.69 3.53 1otuB1 GLY 149 H 0.09 -0.07 0.06 -0.55 8.43 7.97 1otuB1 GLY 149 HA2 0.10 0.02 0.28 -0.51 4.01 3.89 1otuB1 GLY 149 HA3 0.13 -0.02 0.27 -0.51 4.01 3.88 1otuB1 PRO 150 HA -0.03 0.18 0.32 -0.51 4.44 4.41 1otuB1 PRO 150 HB2 -0.02 0.12 -0.09 -0.04 2.28 2.26 1otuB1 PRO 150 HB3 -0.05 0.12 -0.02 -0.04 2.02 2.02 1otuB1 PRO 150 HG2 0.11 0.18 -0.01 -0.04 2.03 2.27 1otuB1 PRO 150 HG3 0.06 0.21 -0.04 -0.04 2.03 2.21 1otuB1 PRO 150 HD2 0.06 -0.18 -0.70 -0.04 3.68 2.82 1otuB1 PRO 150 HD3 0.08 -0.06 -0.05 -0.04 3.65 3.58 1otuB1 THR 151 H -0.06 0.68 -0.41 -0.55 8.28 7.94 1otuB1 THR 151 HA -0.19 0.00 0.51 -0.75 4.39 3.96 1otuB1 THR 151 HB -0.06 0.08 0.15 -0.04 4.32 4.45 1otuB1 THR 151 HG23 -0.07 -0.03 -0.15 -0.04 1.22 0.93 1otuB1 VAL 152 H -0.02 0.37 -0.04 -0.55 8.24 8.00 1otuB1 VAL 152 HA 0.01 0.07 0.38 -0.75 4.13 3.84 1otuB1 VAL 152 HB 0.08 0.03 0.00 -0.04 2.12 2.19 1otuB1 VAL 152 HG13 0.15 -0.03 -0.11 -0.04 0.97 0.94 1otuB1 VAL 152 HG23 0.03 -0.00 -0.07 -0.04 0.95 0.87 1otuB1 GLN 153 H -0.01 0.39 -0.47 -0.55 8.47 7.83 1otuB1 GLN 153 HA -0.01 -0.04 0.40 -0.75 4.36 3.95 1otuB1 GLN 153 HB2 -0.01 -0.09 -0.11 -0.04 2.15 1.90 1otuB1 GLN 153 HB3 -0.05 0.26 0.08 -0.04 2.02 2.27 1otuB1 GLN 153 HG2 -0.05 -0.06 -0.26 -0.04 2.40 1.99 1otuB1 GLN 153 HG3 -0.03 -0.08 0.02 -0.04 2.39 2.26 1otuB1 GLN 153 HE21 -0.06 0.09 -0.01 -0.04 6.97 6.95 1otuB1 GLN 153 HE22 -0.06 -0.09 -0.09 -0.04 7.69 7.41 1otuB1 ILE 154 H -0.10 0.67 0.10 -0.55 8.25 8.36 1otuB1 ILE 154 HA -0.09 -0.07 0.31 -0.75 4.18 3.57 1otuB1 ILE 154 HB -0.18 0.05 0.11 -0.04 1.89 1.84 1otuB1 ILE 154 HG12 -0.14 -0.10 0.01 -0.04 1.49 1.21 1otuB1 ILE 154 HG13 -0.23 0.38 -0.01 -0.04 1.21 1.30 1otuB1 ILE 154 HG23 -0.19 -0.02 -0.04 -0.04 0.93 0.63 1otuB1 ILE 154 HD13 -0.31 -0.00 -0.15 -0.04 0.88 0.37 1otuB1 GLY 155 H -0.07 0.55 -0.83 -0.55 8.43 7.54 1otuB1 GLY 155 HA2 -0.07 -0.05 0.39 -0.51 4.01 3.76 1otuB1 GLY 155 HA3 -0.05 0.26 0.25 -0.51 4.01 3.97 1otuB1 GLY 156 H -0.02 0.52 0.01 -0.55 8.43 8.38 1otuB1 GLY 156 HA2 -0.02 0.09 0.40 -0.51 4.01 3.97 1otuB1 GLY 156 HA3 -0.01 0.03 0.32 -0.51 4.01 3.84 1otuB1 ASN 157 H -0.03 0.54 -0.30 -0.55 8.53 8.19 1otuB1 ASN 157 HA 0.03 -0.05 0.41 -0.75 4.76 4.40 1otuB1 ASN 157 HB2 -0.03 0.23 0.06 -0.04 2.88 3.09 1otuB1 ASN 157 HB3 0.07 -0.09 -0.00 -0.04 2.79 2.73 1otuB1 ASN 157 HD21 -0.02 -0.03 -0.10 -0.04 7.03 6.83 1otuB1 ASN 157 HD22 -0.01 0.17 0.01 -0.04 7.74 7.86 1otuB1 ILE 158 H -0.09 0.55 -0.14 -0.55 8.25 8.02 1otuB1 ILE 158 HA -0.22 -0.07 0.33 -0.75 4.18 3.47 1otuB1 ILE 158 HB -0.10 0.24 0.21 -0.04 1.89 2.20 1otuB1 ILE 158 HG12 -0.12 0.44 0.24 -0.04 1.49 2.00 1otuB1 ILE 158 HG13 -0.13 -0.06 -0.01 -0.04 1.21 0.98 1otuB1 ILE 158 HG23 -0.13 -0.05 -0.10 -0.04 0.93 0.62 1otuB1 ILE 158 HD13 -0.16 -0.05 -0.02 -0.04 0.88 0.61 1otuB1 GLY 159 H -0.08 0.42 -0.28 -0.55 8.43 7.94 1otuB1 GLY 159 HA2 -0.08 -0.10 0.40 -0.51 4.01 3.72 1otuB1 GLY 159 HA3 -0.05 0.29 0.37 -0.51 4.01 4.11 1otuB1 ARG 160 H -0.08 0.69 0.01 -0.55 8.46 8.52 1otuB1 ARG 160 HA -0.02 -0.03 0.43 -0.75 4.34 3.97 1otuB1 ARG 160 HB2 0.05 0.02 0.15 -0.04 1.90 2.07 1otuB1 ARG 160 HB3 -0.05 0.07 0.31 -0.04 1.80 2.10 1otuB1 ARG 160 HG2 0.43 0.02 0.10 -0.04 1.67 2.19 1otuB1 ARG 160 HG3 0.24 -0.06 -0.14 -0.04 1.67 1.67 1otuB1 ARG 160 HD2 0.09 0.01 0.08 -0.04 3.22 3.36 1otuB1 ARG 160 HD3 0.14 0.01 0.05 -0.04 3.22 3.38 1otuB1 MET 161 H -0.55 0.83 0.08 -0.55 8.47 8.28 1otuB1 MET 161 HA -1.60 -0.08 0.35 -0.75 4.52 2.44 1otuB1 MET 161 HB2 -1.27 -0.06 0.05 -0.04 2.15 0.84 1otuB1 MET 161 HB3 -0.60 0.21 0.12 -0.04 2.03 1.72 1otuB1 MET 161 HG2 -0.67 0.01 -0.23 -0.04 2.63 1.69 1otuB1 MET 161 HG3 -1.78 -0.07 0.03 -0.04 2.56 0.70 1otuB1 MET 161 HE3 -0.23 0.01 -0.04 -0.04 2.10 1.80 1otuB1 VAL 162 H -0.30 0.46 -0.36 -0.55 8.24 7.49 1otuB1 VAL 162 HA -0.51 0.01 0.43 -0.75 4.13 3.32 1otuB1 VAL 162 HB 0.03 -0.06 0.01 -0.04 2.12 2.05 1otuB1 VAL 162 HG13 -0.13 0.04 -0.01 -0.04 0.97 0.83 1otuB1 VAL 162 HG23 -0.02 0.09 0.06 -0.04 0.95 1.04 1otuB1 LEU 163 H -0.10 0.51 0.05 -0.55 8.37 8.28 1otuB1 LEU 163 HA 0.05 -0.05 0.37 -0.75 4.35 3.96 1otuB1 LEU 163 HB2 0.01 0.01 0.20 -0.04 1.64 1.83 1otuB1 LEU 163 HB3 0.00 0.16 0.30 -0.04 1.64 2.06 1otuB1 LEU 163 HG 0.05 -0.04 -0.26 -0.04 1.64 1.35 1otuB1 LEU 163 HD13 0.05 0.07 0.04 -0.04 0.93 1.05 1otuB1 LEU 163 HD23 0.07 -0.04 0.03 -0.04 0.89 0.90 1otuB1 ASP 164 H -0.05 0.60 -0.21 -0.55 8.40 8.19 1otuB1 ASP 164 HA 0.07 0.01 0.50 -0.75 4.63 4.45 1otuB1 ASP 164 HB2 0.14 0.11 0.12 -0.04 2.71 3.04 1otuB1 ASP 164 HB3 0.22 -0.03 0.01 -0.04 2.70 2.85 1otuB1 ILE 165 H -0.22 0.71 0.13 -0.55 8.25 8.32 1otuB1 ILE 165 HA -0.08 -0.02 0.35 -0.75 4.18 3.67 1otuB1 ILE 165 HB -0.65 0.06 0.18 -0.04 1.89 1.44 1otuB1 ILE 165 HG12 -0.05 -0.06 0.08 -0.04 1.49 1.43 1otuB1 ILE 165 HG13 -0.19 0.11 0.15 -0.04 1.21 1.23 1otuB1 ILE 165 HG23 -0.49 -0.02 0.01 -0.04 0.93 0.38 1otuB1 ILE 165 HD13 -0.17 -0.03 0.00 -0.04 0.88 0.65 1otuB1 PHE 166 H -0.06 0.39 -0.71 -0.55 8.34 7.40 1otuB1 PHE 166 HA 0.02 0.17 0.95 -0.75 4.62 5.00 1otuB1 PHE 166 HB2 0.01 0.04 -0.00 -0.04 3.15 3.16 1otuB1 PHE 166 HB3 0.02 -0.10 0.14 -0.04 3.06 3.08 1otuB1 PHE 166 HD2 0.01 0.05 -0.03 -0.04 7.28 7.27 1otuB1 PHE 166 HE2 0.01 -0.03 -0.02 -0.04 7.38 7.30 1otuB1 PHE 166 HZ 0.01 -0.03 -0.02 -0.04 7.32 7.24 1otuB1 ARG 167 H 0.07 0.49 -0.01 -0.55 8.46 8.47 1otuB1 ARG 167 HA 0.06 0.13 0.37 -0.75 4.34 4.15 1otuB1 ARG 167 HB2 0.05 -0.11 0.23 -0.04 1.90 2.03 1otuB1 ARG 167 HB3 0.05 -0.02 0.13 -0.04 1.80 1.92 1otuB1 ARG 167 HG2 0.09 0.01 -0.67 -0.04 1.67 1.06 1otuB1 ARG 167 HG3 0.05 -0.08 -0.08 -0.04 1.67 1.52 1otuB1 ARG 167 HD2 0.04 -0.04 0.02 -0.04 3.22 3.19 1otuB1 ARG 167 HD3 0.06 0.21 -0.13 -0.04 3.22 3.32 1otuB1 LEU 168 H 0.11 0.14 -0.42 -0.55 8.37 7.65 1otuB1 LEU 168 HA 0.05 -0.00 0.65 -0.75 4.35 4.29 1otuB1 LEU 168 HB2 0.06 -0.09 0.02 -0.04 1.64 1.59 1otuB1 LEU 168 HB3 0.06 0.01 0.09 -0.04 1.64 1.76 1otuB1 LEU 168 HG 0.17 0.08 -0.05 -0.04 1.64 1.79 1otuB1 LEU 168 HD13 0.08 -0.03 0.07 -0.04 0.93 1.00 1otuB1 LEU 168 HD23 0.11 -0.03 -0.03 -0.04 0.89 0.90 1otuB1 LYS 169 H 0.03 0.14 0.20 -0.55 8.42 8.24 1otuB1 LYS 169 HA 0.03 0.18 0.74 -0.75 4.32 4.51 1otuB1 LYS 169 HB2 0.03 0.10 -0.03 -0.04 1.87 1.93 1otuB1 LYS 169 HB3 0.02 0.02 0.11 -0.04 1.79 1.89 1otuB1 LYS 169 HG2 0.01 -0.03 -0.12 -0.04 1.46 1.27 1otuB1 LYS 169 HG3 0.01 -0.07 0.06 -0.04 1.46 1.42 1otuB1 LYS 169 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.63 1otuB1 LYS 169 HD3 0.02 0.06 0.00 -0.04 1.68 1.71 1otuB1 LYS 169 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 1otuB1 LYS 169 HE3 0.01 0.05 0.02 -0.04 2.99 3.03 1otuB1 GLY 170 H 0.00 0.13 -0.02 -0.55 8.43 8.00 1otuB1 GLY 170 HA2 -0.01 0.03 0.35 -0.51 4.01 3.87 1otuB1 GLY 170 HA3 0.00 0.23 0.89 -0.51 4.01 4.63 1otuB1 ASP 171 H -0.05 0.22 0.13 -0.55 8.40 8.16 1otuB1 ASP 171 HA -0.20 0.12 0.39 -0.75 4.63 4.18 1otuB1 ASP 171 HB2 -0.07 -0.06 0.12 -0.04 2.71 2.65 1otuB1 ASP 171 HB3 -0.20 0.04 0.00 -0.04 2.70 2.50 1otuB1 GLU 172 H -0.04 0.10 -0.19 -0.55 8.60 7.92 1otuB1 GLU 172 HA 0.01 0.23 0.56 -0.75 4.29 4.34 1otuB1 GLU 172 HB2 0.01 -0.02 0.15 -0.04 2.09 2.19 1otuB1 GLU 172 HB3 0.02 0.01 0.10 -0.04 1.99 2.08 1otuB1 GLU 172 HG2 0.03 0.06 0.14 -0.04 2.34 2.53 1otuB1 GLU 172 HG3 0.04 -0.03 0.12 -0.04 2.34 2.43 1otuB1 ALA 173 H 0.01 0.56 -0.06 -0.55 8.40 8.36 1otuB1 ALA 173 HA 0.03 -0.10 0.47 -0.75 4.34 3.99 1otuB1 ALA 173 HB3 0.03 0.03 -0.03 -0.04 1.41 1.40 1otuB1 ARG 174 H -0.01 0.80 -0.42 -0.55 8.46 8.28 1otuB1 ARG 174 HA 0.05 0.22 0.93 -0.75 4.34 4.79 1otuB1 ARG 174 HB2 0.01 -0.08 -0.14 -0.04 1.90 1.64 1otuB1 ARG 174 HB3 -0.05 0.04 0.04 -0.04 1.80 1.79 1otuB1 ARG 174 HG2 0.11 0.03 -0.04 -0.04 1.67 1.74 1otuB1 ARG 174 HG3 0.07 0.02 0.03 -0.04 1.67 1.75 1otuB1 ARG 174 HD2 0.08 0.01 -0.01 -0.04 3.22 3.25 1otuB1 ARG 174 HD3 0.03 -0.07 -0.04 -0.04 3.22 3.10 1otuB1 HIS 175 H 0.07 0.56 0.23 -0.55 8.41 8.72 1otuB1 HIS 175 HA 0.01 0.21 0.71 -0.75 4.63 4.80 1otuB1 HIS 175 HB2 0.00 0.04 0.01 -0.04 3.26 3.27 1otuB1 HIS 175 HB3 -0.01 -0.07 -0.04 -0.04 3.20 3.03 1otuB1 HIS 175 HD2 0.02 0.01 -0.14 -0.04 6.97 6.81 1otuB1 HIS 175 HE1 0.02 0.01 0.03 -0.04 7.75 7.76 1otuB1 THR 176 H 0.08 0.66 0.21 -0.55 8.28 8.68 1otuB1 THR 176 HA 0.04 -0.00 0.64 -0.75 4.39 4.31 1otuB1 THR 176 HB 0.04 0.29 0.28 -0.04 4.32 4.90 1otuB1 THR 176 HG23 0.03 -0.01 -0.15 -0.04 1.22 1.05 1otuB1 LEU 177 H 0.04 0.24 -0.17 -0.55 8.37 7.93 1otuB1 LEU 177 HA 0.01 -0.03 0.22 -0.75 4.35 3.80 1otuB1 LEU 177 HB2 0.03 0.19 -0.05 -0.04 1.64 1.77 1otuB1 LEU 177 HB3 0.00 0.09 0.00 -0.04 1.64 1.69 1otuB1 LEU 177 HG 0.04 0.06 0.09 -0.04 1.64 1.79 1otuB1 LEU 177 HD13 0.05 0.02 0.02 -0.04 0.93 0.98 1otuB1 LEU 177 HD23 0.03 -0.04 -0.10 -0.04 0.89 0.73 1otuB1 LEU 178 H 0.05 0.04 -1.19 -0.55 8.37 6.72 1otuB1 LEU 178 HA 0.01 0.13 0.53 -0.75 4.35 4.26 1otuB1 LEU 178 HB2 0.06 0.42 0.10 -0.04 1.64 2.18 1otuB1 LEU 178 HB3 0.03 0.01 0.04 -0.04 1.64 1.68 1otuB1 LEU 178 HG 0.01 -0.13 -0.04 -0.04 1.64 1.43 1otuB1 LEU 178 HD13 0.05 0.01 -0.05 -0.04 0.93 0.90 1otuB1 LEU 178 HD23 0.01 0.02 -0.16 -0.04 0.89 0.73 1otuB1 ALA 179 H 0.01 0.51 -0.05 -0.55 8.40 8.33 1otuB1 ALA 179 HA -0.02 0.02 0.40 -0.75 4.34 3.99 1otuB1 ALA 179 HB3 -0.02 0.00 0.15 -0.04 1.41 1.50 1otuB1 THR 180 H 0.00 0.60 -0.04 -0.55 8.28 8.30 1otuB1 THR 180 HA -0.01 -0.08 0.34 -0.75 4.39 3.89 1otuB1 THR 180 HB 0.00 0.01 0.06 -0.04 4.32 4.35 1otuB1 THR 180 HG23 0.02 0.05 -0.17 -0.04 1.22 1.07 1otuB1 GLY 181 H -0.01 0.33 -0.63 -0.55 8.43 7.57 1otuB1 GLY 181 HA2 -0.03 -0.00 0.14 -0.51 4.01 3.61 1otuB1 GLY 181 HA3 -0.03 0.14 -0.01 -0.51 4.01 3.60 1otuB1 ALA 182 H -0.01 0.43 -0.30 -0.55 8.40 7.98 1otuB1 ALA 182 HA 0.01 0.26 0.62 -0.75 4.34 4.47 1otuB1 ALA 182 HB3 0.03 -0.01 0.15 -0.04 1.41 1.54 1otuB1 ALA 183 H 0.01 0.48 0.09 -0.55 8.40 8.44 1otuB1 ALA 183 HA 0.04 0.00 0.44 -0.75 4.34 4.07 1otuB1 ALA 183 HB3 -0.02 -0.03 0.07 -0.04 1.41 1.38 1otuB1 ALA 184 H -0.02 0.52 -0.06 -0.55 8.40 8.30 1otuB1 ALA 184 HA -0.03 -0.11 0.28 -0.75 4.34 3.73 1otuB1 ALA 184 HB3 -0.02 0.03 -0.08 -0.04 1.41 1.29 1otuB1 GLY 185 H -0.02 0.38 -0.66 -0.55 8.43 7.58 1otuB1 GLY 185 HA2 -0.04 -0.02 0.28 -0.51 4.01 3.72 1otuB1 GLY 185 HA3 -0.03 0.09 0.21 -0.51 4.01 3.77 1otuB1 LEU 186 H -0.00 0.68 0.17 -0.55 8.37 8.67 1otuB1 LEU 186 HA -0.02 -0.09 0.32 -0.75 4.35 3.80 1otuB1 LEU 186 HB2 -0.04 -0.07 0.05 -0.04 1.64 1.53 1otuB1 LEU 186 HB3 -0.02 0.04 0.15 -0.04 1.64 1.77 1otuB1 LEU 186 HG -0.15 0.02 -0.38 -0.04 1.64 1.08 1otuB1 LEU 186 HD13 -0.44 -0.02 -0.00 -0.04 0.93 0.42 1otuB1 LEU 186 HD23 -0.43 -0.03 -0.23 -0.04 0.89 0.15 1otuB1 ALA 187 H -0.03 0.72 -0.31 -0.55 8.40 8.22 1otuB1 ALA 187 HA -0.04 -0.03 0.24 -0.75 4.34 3.76 1otuB1 ALA 187 HB3 -0.05 0.01 -0.06 -0.04 1.41 1.27 1otuB1 ALA 188 H -0.04 0.44 0.03 -0.55 8.40 8.28 1otuB1 ALA 188 HA -0.20 -0.07 0.20 -0.75 4.34 3.51 1otuB1 ALA 188 HB3 0.02 0.02 -0.01 -0.04 1.41 1.40 1otuB1 ALA 189 H -0.06 0.17 -1.32 -0.55 8.40 6.65 1otuB1 ALA 189 HA -0.12 0.07 0.57 -0.75 4.34 4.11 1otuB1 ALA 189 HB3 -0.15 0.03 0.14 -0.04 1.41 1.39 1otuB1 PHE 190 H 0.24 0.41 0.27 -0.55 8.34 8.71 1otuB1 PHE 190 HA -0.09 0.17 0.72 -0.75 4.62 4.67 1otuB1 PHE 190 HB2 -0.12 -0.06 0.08 -0.04 3.15 3.01 1otuB1 PHE 190 HB3 -0.07 0.02 0.15 -0.04 3.06 3.11 1otuB1 PHE 190 HD2 -0.04 0.24 0.10 -0.04 7.28 7.53 1otuB1 PHE 190 HE2 -0.08 -0.04 -0.01 -0.04 7.38 7.21 1otuB1 PHE 190 HZ -0.01 -0.17 -0.05 -0.04 7.32 7.05 1otuB1 ASN 191 H -0.35 0.33 -0.60 -0.55 8.53 7.36 1otuB1 ASN 191 HA -0.36 -0.04 0.07 -0.75 4.76 3.67 1otuB1 ASN 191 HB2 -0.57 0.09 -0.10 -0.04 2.88 2.26 1otuB1 ASN 191 HB3 -0.08 0.13 -0.13 -0.04 2.79 2.67 1otuB1 ASN 191 HD21 0.07 -0.07 0.08 -0.04 7.03 7.07 1otuB1 ASN 191 HD22 0.03 0.08 0.14 -0.04 7.74 7.95 1otuB1 ALA 192 H -0.04 0.18 -0.43 -0.55 8.40 7.57 1otuB1 ALA 192 HA -0.04 0.32 0.98 -0.75 4.34 4.84 1otuB1 ALA 192 HB3 -0.07 0.03 -0.05 -0.04 1.41 1.27 1otuB1 PRO 193 HA -0.09 0.03 0.33 -0.51 4.44 4.20 1otuB1 PRO 193 HB2 -0.11 0.02 -0.06 -0.04 2.28 2.08 1otuB1 PRO 193 HB3 -0.06 0.06 -0.04 -0.04 2.02 1.94 1otuB1 PRO 193 HG2 -0.05 -0.17 0.11 -0.04 2.03 1.88 1otuB1 PRO 193 HG3 -0.02 0.12 0.02 -0.04 2.03 2.11 1otuB1 PRO 193 HD2 -0.03 0.32 0.13 -0.04 3.68 4.06 1otuB1 PRO 193 HD3 -0.03 0.16 -0.14 -0.04 3.65 3.59 1otuB1 LEU 194 H -0.08 0.24 -0.06 -0.55 8.37 7.92 1otuB1 LEU 194 HA -0.16 0.01 0.26 -0.75 4.35 3.71 1otuB1 LEU 194 HB2 -0.05 0.06 -0.01 -0.04 1.64 1.59 1otuB1 LEU 194 HB3 -0.05 0.01 -0.02 -0.04 1.64 1.54 1otuB1 LEU 194 HG -0.03 0.03 0.04 -0.04 1.64 1.64 1otuB1 LEU 194 HD13 -0.00 0.02 -0.02 -0.04 0.93 0.89 1otuB1 LEU 194 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 1otuB1 ALA 195 H -0.10 0.17 -0.69 -0.55 8.40 7.23 1otuB1 ALA 195 HA -0.08 0.05 0.36 -0.75 4.34 3.91 1otuB1 ALA 195 HB3 -0.20 0.07 -0.02 -0.04 1.41 1.22 1otuB1 GLY 196 H -0.11 0.50 -0.00 -0.55 8.43 8.28 1otuB1 GLY 196 HA2 -0.03 -0.01 0.29 -0.51 4.01 3.75 1otuB1 GLY 196 HA3 -0.06 0.04 0.24 -0.51 4.01 3.71 1otuB1 ILE 197 H -0.10 0.32 -0.75 -0.55 8.25 7.17 1otuB1 ILE 197 HA -0.06 0.08 0.74 -0.75 4.18 4.19 1otuB1 ILE 197 HB -0.21 0.09 0.05 -0.04 1.89 1.78 1otuB1 ILE 197 HG12 -0.23 -0.05 -0.20 -0.04 1.49 0.97 1otuB1 ILE 197 HG13 -0.29 0.07 -0.22 -0.04 1.21 0.73 1otuB1 ILE 197 HG23 -0.05 -0.01 -0.17 -0.04 0.93 0.66 1otuB1 ILE 197 HD13 -1.18 -0.01 -0.11 -0.04 0.88 -0.47 1otuB1 LEU 198 H -0.05 0.52 0.11 -0.55 8.37 8.41 1otuB1 LEU 198 HA -0.00 0.02 0.24 -0.75 4.35 3.85 1otuB1 LEU 198 HB2 -0.02 0.18 0.16 -0.04 1.64 1.92 1otuB1 LEU 198 HB3 0.01 -0.04 -0.19 -0.04 1.64 1.39 1otuB1 LEU 198 HG -0.01 -0.00 -0.06 -0.04 1.64 1.53 1otuB1 LEU 198 HD13 -0.00 -0.01 -0.11 -0.04 0.93 0.77 1otuB1 LEU 198 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.84 1otuB1 PHE 199 H 0.12 0.54 -0.67 -0.55 8.34 7.78 1otuB1 PHE 199 HA -0.05 0.01 0.34 -0.75 4.62 4.17 1otuB1 PHE 199 HB2 -0.10 0.12 -0.05 -0.04 3.15 3.09 1otuB1 PHE 199 HB3 -0.08 -0.01 0.01 -0.04 3.06 2.93 1otuB1 PHE 199 HD2 -0.04 0.02 -0.06 -0.04 7.28 7.16 1otuB1 PHE 199 HE2 0.02 0.02 -0.07 -0.04 7.38 7.31 1otuB1 PHE 199 HZ 0.13 -0.01 -0.07 -0.04 7.32 7.33 1otuB1 ILE 200 H 0.04 0.33 -0.04 -0.55 8.25 8.03 1otuB1 ILE 200 HA -0.32 -0.08 0.42 -0.75 4.18 3.45 1otuB1 ILE 200 HB -0.03 0.15 0.20 -0.04 1.89 2.17 1otuB1 ILE 200 HG12 -0.03 -0.00 0.02 -0.04 1.49 1.44 1otuB1 ILE 200 HG13 -0.09 -0.01 0.09 -0.04 1.21 1.16 1otuB1 ILE 200 HG23 -0.06 -0.01 -0.24 -0.04 0.93 0.58 1otuB1 ILE 200 HD13 0.00 0.01 0.08 -0.04 0.88 0.93 1otuB1 ILE 201 H -0.06 0.45 -0.59 -0.55 8.25 7.50 1otuB1 ILE 201 HA -0.09 0.19 0.88 -0.75 4.18 4.40 1otuB1 ILE 201 HB -0.04 0.01 0.12 -0.04 1.89 1.94 1otuB1 ILE 201 HG12 -0.02 0.16 -0.18 -0.04 1.49 1.41 1otuB1 ILE 201 HG13 -0.02 0.07 -0.12 -0.04 1.21 1.09 1otuB1 ILE 201 HG23 -0.03 -0.02 -0.15 -0.04 0.93 0.70 1otuB1 ILE 201 HD13 0.02 -0.04 -0.10 -0.04 0.88 0.71 1otuB1 GLU 202 H -0.15 0.13 -0.24 -0.55 8.60 7.79 1otuB1 GLU 202 HA -0.07 0.13 0.71 -0.75 4.29 4.30 1otuB1 GLU 202 HB2 -0.02 0.03 -0.06 -0.04 2.09 1.99 1otuB1 GLU 202 HB3 -0.01 0.01 0.06 -0.04 1.99 2.02 1otuB1 GLU 202 HG2 -0.04 0.10 0.09 -0.04 2.34 2.45 1otuB1 GLU 202 HG3 -0.03 -0.00 0.08 -0.04 2.34 2.34 1otuB1 GLU 203 H -0.26 0.11 0.09 -0.55 8.60 7.99 1otuB1 GLU 203 HA -0.13 0.29 0.93 -0.75 4.29 4.63 1otuB1 GLU 203 HB2 -0.10 0.02 -0.10 -0.04 2.09 1.87 1otuB1 GLU 203 HB3 -0.78 -0.13 0.10 -0.04 1.99 1.14 1otuB1 GLU 203 HG2 -0.00 -0.11 -0.07 -0.04 2.34 2.11 1otuB1 GLU 203 HG3 -0.12 0.06 -0.31 -0.04 2.34 1.93 1otuB1 MET 204 H -0.59 0.03 0.05 -0.55 8.47 7.41 1otuB1 MET 204 HA -0.13 0.01 0.33 -0.75 4.52 3.98 1otuB1 MET 204 HB2 -0.22 0.02 0.15 -0.04 2.15 2.06 1otuB1 MET 204 HB3 -0.13 0.03 -0.00 -0.04 2.03 1.88 1otuB1 MET 204 HG2 -0.91 -0.05 0.03 -0.04 2.63 1.66 1otuB1 MET 204 HG3 -0.38 -0.06 0.00 -0.04 2.56 2.08 1otuB1 MET 204 HE3 0.03 0.00 -0.06 -0.04 2.10 2.03 1otuB1 ARG 205 H -0.18 0.31 -0.10 -0.55 8.46 7.94 1otuB1 ARG 205 HA -0.12 -0.05 0.33 -0.75 4.34 3.75 1otuB1 ARG 205 HB2 -0.11 0.06 0.14 -0.04 1.90 1.95 1otuB1 ARG 205 HB3 -0.12 -0.05 -0.12 -0.04 1.80 1.47 1otuB1 ARG 205 HG2 -0.10 0.21 -0.39 -0.04 1.67 1.35 1otuB1 ARG 205 HG3 -0.11 -0.15 -0.05 -0.04 1.67 1.32 1otuB1 ARG 205 HD2 -0.09 -0.08 -0.10 -0.04 3.22 2.91 1otuB1 ARG 205 HD3 -0.10 0.04 -0.26 -0.04 3.22 2.86 1otuB1 PRO 206 HA 0.00 0.04 0.49 -0.51 4.44 4.46 1otuB1 PRO 206 HB2 0.02 -0.03 0.11 -0.04 2.28 2.33 1otuB1 PRO 206 HB3 -0.03 0.04 0.11 -0.04 2.02 2.10 1otuB1 PRO 206 HG2 -0.08 0.03 0.09 -0.04 2.03 2.03 1otuB1 PRO 206 HG3 -0.11 0.01 0.05 -0.04 2.03 1.93 1otuB1 PRO 206 HD2 -0.13 -0.04 0.18 -0.04 3.68 3.65 1otuB1 PRO 206 HD3 -0.15 0.13 0.13 -0.04 3.65 3.72 1otuB1 GLN 207 H -0.02 0.14 0.27 -0.55 8.47 8.31 1otuB1 GLN 207 HA -0.25 0.11 0.28 -0.75 4.36 3.75 1otuB1 GLN 207 HB2 -0.21 0.10 0.18 -0.04 2.15 2.18 1otuB1 GLN 207 HB3 -1.15 -0.06 0.03 -0.04 2.02 0.81 1otuB1 GLN 207 HG2 -0.54 -0.05 0.05 -0.04 2.40 1.82 1otuB1 GLN 207 HG3 -0.61 -0.04 0.15 -0.04 2.39 1.85 1otuB1 GLN 207 HE21 -0.13 0.16 0.04 -0.04 6.97 7.01 1otuB1 GLN 207 HE22 -0.18 -0.08 0.05 -0.04 7.69 7.44 1otuB1 PHE 208 H 0.19 0.02 -0.37 -0.55 8.34 7.63 1otuB1 PHE 208 HA 0.01 0.30 1.13 -0.75 4.62 5.30 1otuB1 PHE 208 HB2 0.01 -0.00 -0.03 -0.04 3.15 3.09 1otuB1 PHE 208 HB3 0.01 -0.01 0.13 -0.04 3.06 3.15 1otuB1 PHE 208 HD2 0.01 -0.02 -0.05 -0.04 7.28 7.18 1otuB1 PHE 208 HE2 0.01 0.00 -0.02 -0.04 7.38 7.32 1otuB1 PHE 208 HZ 0.01 -0.00 -0.02 -0.04 7.32 7.26 1otuB1 ARG 209 H 0.08 0.33 -0.03 -0.55 8.46 8.29 1otuB1 ARG 209 HA 0.11 0.09 0.77 -0.75 4.34 4.55 1otuB1 ARG 209 HB2 0.11 -0.01 0.06 -0.04 1.90 2.02 1otuB1 ARG 209 HB3 0.11 0.04 -0.19 -0.04 1.80 1.73 1otuB1 ARG 209 HG2 0.10 -0.11 -0.03 -0.04 1.67 1.60 1otuB1 ARG 209 HG3 0.08 0.10 -0.05 -0.04 1.67 1.76 1otuB1 ARG 209 HD2 0.09 -0.01 -0.02 -0.04 3.22 3.24 1otuB1 ARG 209 HD3 0.08 -0.01 -0.03 -0.04 3.22 3.22 1otuB1 TYR 210 H 0.19 0.08 0.10 -0.55 8.29 8.12 1otuB1 TYR 210 HA 0.02 0.02 0.36 -0.75 4.56 4.21 1otuB1 TYR 210 HB2 0.02 0.01 0.13 -0.04 3.06 3.18 1otuB1 TYR 210 HB3 0.03 -0.02 0.07 -0.04 2.98 3.02 1otuB1 TYR 210 HD2 0.02 -0.02 -0.15 -0.04 7.15 6.95 1otuB1 TYR 210 HE2 0.02 -0.06 -0.07 -0.04 6.85 6.70 1otuB1 THR 211 H -0.87 0.12 0.23 -0.55 8.28 7.21 1otuB1 THR 211 HA -0.04 0.26 1.00 -0.75 4.39 4.86 1otuB1 THR 211 HB -0.15 -0.11 0.02 -0.04 4.32 4.04 1otuB1 THR 211 HG23 0.09 -0.04 0.06 -0.04 1.22 1.29 1otuB1 LEU 212 H 0.10 0.21 0.06 -0.55 8.37 8.20 1otuB1 LEU 212 HA 0.02 0.22 0.67 -0.75 4.35 4.51 1otuB1 LEU 212 HB2 0.03 -0.02 0.06 -0.04 1.64 1.67 1otuB1 LEU 212 HB3 0.04 -0.05 0.21 -0.04 1.64 1.79 1otuB1 LEU 212 HG 0.12 0.09 -0.08 -0.04 1.64 1.72 1otuB1 LEU 212 HD13 0.08 -0.01 0.02 -0.04 0.93 0.97 1otuB1 LEU 212 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.84 1otuB1 ILE 213 H -0.07 0.22 -0.51 -0.55 8.25 7.33 1otuB1 ILE 213 HA 0.03 0.12 0.80 -0.75 4.18 4.38 1otuB1 ILE 213 HB -0.05 0.03 0.03 -0.04 1.89 1.86 1otuB1 ILE 213 HG12 0.04 0.10 -0.29 -0.04 1.49 1.30 1otuB1 ILE 213 HG13 0.01 -0.12 -0.17 -0.04 1.21 0.89 1otuB1 ILE 213 HG23 -0.00 -0.02 -0.18 -0.04 0.93 0.68 1otuB1 ILE 213 HD13 -0.09 0.02 -0.01 -0.04 0.88 0.76 1otuB1 SER 214 H 0.03 0.17 0.09 -0.55 8.46 8.20 1otuB1 SER 214 HA 0.02 0.18 0.68 -0.75 4.49 4.62 1otuB1 SER 214 HB2 0.03 0.13 0.03 -0.04 3.95 4.10 1otuB1 SER 214 HB3 0.03 -0.02 0.14 -0.04 3.93 4.04 1otuB1 ILE 215 H 0.03 0.33 0.12 -0.55 8.25 8.18 1otuB1 ILE 215 HA 0.07 0.09 0.27 -0.75 4.18 3.85 1otuB1 ILE 215 HB 0.04 -0.07 0.17 -0.04 1.89 1.99 1otuB1 ILE 215 HG12 0.02 0.08 0.09 -0.04 1.49 1.64 1otuB1 ILE 215 HG13 0.04 0.06 0.04 -0.04 1.21 1.31 1otuB1 ILE 215 HG23 0.15 0.02 -0.15 -0.04 0.93 0.91 1otuB1 ILE 215 HD13 0.05 0.01 -0.04 -0.04 0.88 0.86 1otuB1 LYS 216 H 0.02 0.16 -0.08 -0.55 8.42 7.97 1otuB1 LYS 216 HA -0.02 0.03 0.28 -0.75 4.32 3.86 1otuB1 LYS 216 HB2 -0.05 0.04 0.08 -0.04 1.87 1.90 1otuB1 LYS 216 HB3 0.00 -0.02 -0.04 -0.04 1.79 1.69 1otuB1 LYS 216 HG2 -0.01 -0.01 -0.15 -0.04 1.46 1.26 1otuB1 LYS 216 HG3 -0.09 0.01 0.03 -0.04 1.46 1.36 1otuB1 LYS 216 HD2 -0.01 -0.00 -0.04 -0.04 1.69 1.59 1otuB1 LYS 216 HD3 -0.03 0.04 -0.02 -0.04 1.68 1.63 1otuB1 LYS 216 HE2 -0.08 -0.00 0.01 -0.04 2.99 2.88 1otuB1 LYS 216 HE3 -0.04 -0.07 0.02 -0.04 2.99 2.86 1otuB1 ALA 217 H 0.05 0.11 -0.68 -0.55 8.40 7.33 1otuB1 ALA 217 HA 0.05 0.01 0.31 -0.75 4.34 3.95 1otuB1 ALA 217 HB3 0.04 0.04 0.03 -0.04 1.41 1.48 1otuB1 VAL 218 H 0.07 0.51 0.01 -0.55 8.24 8.28 1otuB1 VAL 218 HA 0.03 -0.04 0.39 -0.75 4.13 3.76 1otuB1 VAL 218 HB 0.09 0.05 0.14 -0.04 2.12 2.36 1otuB1 VAL 218 HG13 -0.03 -0.02 -0.12 -0.04 0.97 0.77 1otuB1 VAL 218 HG23 0.03 0.03 -0.03 -0.04 0.95 0.93 1otuB1 PHE 219 H 0.32 0.35 -0.14 -0.55 8.34 8.32 1otuB1 PHE 219 HA -0.00 -0.05 0.26 -0.75 4.62 4.08 1otuB1 PHE 219 HB2 -0.00 0.11 0.09 -0.04 3.15 3.30 1otuB1 PHE 219 HB3 -0.00 0.04 -0.06 -0.04 3.06 3.00 1otuB1 PHE 219 HD2 -0.00 0.01 -0.11 -0.04 7.28 7.14 1otuB1 PHE 219 HE2 -0.00 0.02 -0.07 -0.04 7.38 7.28 1otuB1 PHE 219 HZ -0.00 0.03 -0.05 -0.04 7.32 7.25 1otuB1 ILE 220 H 0.16 0.47 -0.14 -0.55 8.25 8.19 1otuB1 ILE 220 HA 0.08 -0.05 0.28 -0.75 4.18 3.74 1otuB1 ILE 220 HB 0.04 0.15 0.03 -0.04 1.89 2.06 1otuB1 ILE 220 HG12 0.05 -0.06 0.03 -0.04 1.49 1.47 1otuB1 ILE 220 HG13 0.06 0.17 0.08 -0.04 1.21 1.49 1otuB1 ILE 220 HG23 -0.00 -0.00 -0.10 -0.04 0.93 0.78 1otuB1 ILE 220 HD13 0.03 -0.02 -0.04 -0.04 0.88 0.80 1otuB1 GLY 221 H 0.04 0.41 -0.55 -0.55 8.43 7.79 1otuB1 GLY 221 HA2 -0.01 0.09 0.43 -0.51 4.01 4.01 1otuB1 GLY 221 HA3 -0.00 -0.03 0.33 -0.51 4.01 3.80 1otuB1 VAL 222 H -0.02 0.55 0.08 -0.55 8.24 8.30 1otuB1 VAL 222 HA -0.04 -0.04 0.32 -0.75 4.13 3.62 1otuB1 VAL 222 HB -0.13 0.02 0.12 -0.04 2.12 2.08 1otuB1 VAL 222 HG13 -0.11 -0.01 -0.16 -0.04 0.97 0.66 1otuB1 VAL 222 HG23 -0.12 0.02 -0.22 -0.04 0.95 0.59 1otuB1 ILE 223 H -0.00 0.51 -0.09 -0.55 8.25 8.12 1otuB1 ILE 223 HA 0.01 -0.07 0.28 -0.75 4.18 3.66 1otuB1 ILE 223 HB 0.05 0.12 0.06 -0.04 1.89 2.08 1otuB1 ILE 223 HG12 0.06 -0.05 -0.02 -0.04 1.49 1.44 1otuB1 ILE 223 HG13 0.10 0.04 -0.07 -0.04 1.21 1.24 1otuB1 ILE 223 HG23 0.04 0.00 -0.21 -0.04 0.93 0.72 1otuB1 ILE 223 HD13 0.11 -0.00 -0.09 -0.04 0.88 0.86 1otuB1 MET 224 H 0.01 0.53 -0.10 -0.55 8.47 8.37 1otuB1 MET 224 HA 0.02 -0.07 0.33 -0.75 4.52 4.04 1otuB1 MET 224 HB2 -0.01 0.17 0.21 -0.04 2.15 2.48 1otuB1 MET 224 HB3 -0.01 -0.05 0.03 -0.04 2.03 1.96 1otuB1 MET 224 HG2 -0.01 0.23 0.19 -0.04 2.63 3.00 1otuB1 MET 224 HG3 -0.04 -0.06 0.11 -0.04 2.56 2.53 1otuB1 MET 224 HE3 -0.01 0.00 0.05 -0.04 2.10 2.09 1otuB1 SER 225 H 0.01 0.57 -0.42 -0.55 8.46 8.07 1otuB1 SER 225 HA 0.04 0.11 0.70 -0.75 4.49 4.58 1otuB1 SER 225 HB2 0.01 -0.07 0.07 -0.04 3.95 3.93 1otuB1 SER 225 HB3 -0.00 0.13 0.12 -0.04 3.93 4.13 1otuB1 THR 226 H 0.03 0.54 0.19 -0.55 8.28 8.48 1otuB1 THR 226 HA 0.10 -0.00 0.34 -0.75 4.39 4.07 1otuB1 THR 226 HB 0.04 0.06 0.10 -0.04 4.32 4.47 1otuB1 THR 226 HG23 0.06 -0.01 -0.12 -0.04 1.22 1.11 1otuB1 ILE 227 H 0.06 0.68 -0.17 -0.55 8.25 8.27 1otuB1 ILE 227 HA 0.06 0.00 0.35 -0.75 4.18 3.84 1otuB1 ILE 227 HB 0.04 0.11 -0.00 -0.04 1.89 2.00 1otuB1 ILE 227 HG12 0.03 -0.01 -0.06 -0.04 1.49 1.41 1otuB1 ILE 227 HG13 0.03 -0.01 -0.01 -0.04 1.21 1.17 1otuB1 ILE 227 HG23 0.03 0.01 -0.25 -0.04 0.93 0.68 1otuB1 ILE 227 HD13 0.04 -0.03 -0.13 -0.04 0.88 0.72 1otuB1 MET 228 H 0.09 0.31 -0.32 -0.55 8.47 8.00 1otuB1 MET 228 HA 0.16 -0.02 0.40 -0.75 4.52 4.31 1otuB1 MET 228 HB2 0.09 0.16 0.36 -0.04 2.15 2.72 1otuB1 MET 228 HB3 0.13 -0.11 0.03 -0.04 2.03 2.02 1otuB1 MET 228 HG2 0.06 0.36 0.28 -0.04 2.63 3.29 1otuB1 MET 228 HG3 0.05 0.03 0.20 -0.04 2.56 2.79 1otuB1 MET 228 HE3 0.04 -0.02 0.00 -0.04 2.10 2.09 1otuB1 TYR 229 H 0.23 0.52 -0.21 -0.55 8.29 8.29 1otuB1 TYR 229 HA 0.13 0.07 0.51 -0.75 4.56 4.51 1otuB1 TYR 229 HB2 0.04 -0.02 0.07 -0.04 3.06 3.11 1otuB1 TYR 229 HB3 0.05 0.02 0.18 -0.04 2.98 3.18 1otuB1 TYR 229 HD2 0.04 0.00 -0.08 -0.04 7.15 7.06 1otuB1 TYR 229 HE2 0.02 0.01 -0.05 -0.04 6.85 6.79 1otuB1 ARG 230 H 0.18 0.70 0.00 -0.55 8.46 8.79 1otuB1 ARG 230 HA -0.09 0.02 0.38 -0.75 4.34 3.90 1otuB1 ARG 230 HB2 0.07 0.14 0.19 -0.04 1.90 2.25 1otuB1 ARG 230 HB3 0.04 -0.09 0.03 -0.04 1.80 1.74 1otuB1 ARG 230 HG2 0.23 0.03 0.01 -0.04 1.67 1.90 1otuB1 ARG 230 HG3 0.10 -0.08 -0.05 -0.04 1.67 1.60 1otuB1 ARG 230 HD2 0.07 -0.05 0.02 -0.04 3.22 3.22 1otuB1 ARG 230 HD3 0.13 0.05 -0.03 -0.04 3.22 3.33 1otuB1 ILE 231 H 0.02 0.40 -0.44 -0.55 8.25 7.68 1otuB1 ILE 231 HA -0.17 -0.02 0.39 -0.75 4.18 3.63 1otuB1 ILE 231 HB -0.21 0.22 0.07 -0.04 1.89 1.93 1otuB1 ILE 231 HG12 0.01 0.57 0.10 -0.04 1.49 2.13 1otuB1 ILE 231 HG13 -0.00 -0.08 -0.02 -0.04 1.21 1.06 1otuB1 ILE 231 HG23 -0.80 -0.03 -0.01 -0.04 0.93 0.05 1otuB1 ILE 231 HD13 -0.06 -0.05 -0.03 -0.04 0.88 0.70 1otuB1 PHE 232 H 0.00 0.35 -0.45 -0.55 8.34 7.69 1otuB1 PHE 232 HA -0.22 0.18 0.98 -0.75 4.62 4.81 1otuB1 PHE 232 HB2 -0.16 0.06 0.01 -0.04 3.15 3.02 1otuB1 PHE 232 HB3 -0.12 -0.04 0.13 -0.04 3.06 2.99 1otuB1 PHE 232 HD2 -0.06 0.16 0.04 -0.04 7.28 7.38 1otuB1 PHE 232 HE2 -0.02 -0.03 0.02 -0.04 7.38 7.32 1otuB1 PHE 232 HZ -0.01 -0.06 -0.00 -0.04 7.32 7.21 1otuB1 ASN 233 H -0.32 0.14 -0.01 -0.55 8.53 7.79 1otuB1 ASN 233 HA -0.26 0.20 0.93 -0.75 4.76 4.86 1otuB1 ASN 233 HB2 -1.44 0.20 0.03 -0.04 2.88 1.62 1otuB1 ASN 233 HB3 -0.54 -0.03 0.11 -0.04 2.79 2.29 1otuB1 ASN 233 HD21 0.01 -0.06 -0.01 -0.04 7.03 6.93 1otuB1 ASN 233 HD22 -0.06 0.03 0.07 -0.04 7.74 7.74 1otuB1 HIS 234 H -0.29 0.17 -0.03 -0.55 8.41 7.71 1otuB1 HIS 234 HA -0.04 -0.03 0.40 -0.75 4.63 4.20 1otuB1 HIS 234 HB2 -0.04 -0.15 0.13 -0.04 3.26 3.16 1otuB1 HIS 234 HB3 -0.07 0.21 0.17 -0.04 3.20 3.46 1otuB1 HIS 234 HD2 -0.11 0.08 -0.02 -0.04 6.97 6.87 1otuB1 HIS 234 HE1 -0.03 -0.02 -0.13 -0.04 7.75 7.53 1otuB1 GLU 235 H 0.10 0.04 0.13 -0.55 8.60 8.32 1otuB1 GLU 235 HA 0.05 -0.05 0.32 -0.75 4.29 3.85 1otuB1 GLU 235 HB2 0.23 0.07 -0.40 -0.04 2.09 1.94 1otuB1 GLU 235 HB3 0.06 0.02 0.15 -0.04 1.99 2.18 1otuB1 GLU 235 HG2 -0.02 -0.02 0.07 -0.04 2.34 2.33 1otuB1 GLU 235 HG3 -0.11 -0.03 -0.00 -0.04 2.34 2.15 1otuB1 VAL 236 H 0.06 0.33 -0.38 -0.55 8.24 7.69 1otuB1 VAL 236 HA 0.03 -0.04 0.57 -0.75 4.13 3.94 1otuB1 VAL 236 HB 0.02 0.11 -0.01 -0.04 2.12 2.20 1otuB1 VAL 236 HG13 0.02 0.03 -0.09 -0.04 0.97 0.89 1otuB1 VAL 236 HG23 0.04 -0.04 -0.20 -0.04 0.95 0.71 1otuB1 ALA 237 H 0.02 0.06 0.08 -0.55 8.40 8.01 1otuB1 ALA 237 HA 0.06 0.18 0.65 -0.75 4.34 4.47 1otuB1 ALA 237 HB3 0.01 -0.02 0.12 -0.04 1.41 1.49 1otuB1 LEU 238 H -0.03 0.14 0.20 -0.55 8.37 8.13 1otuB1 LEU 238 HA -0.07 0.16 0.64 -0.75 4.35 4.33 1otuB1 LEU 238 HB2 -0.21 0.00 0.10 -0.04 1.64 1.49 1otuB1 LEU 238 HB3 -0.51 -0.08 0.05 -0.04 1.64 1.05 1otuB1 LEU 238 HG 0.02 0.04 -0.04 -0.04 1.64 1.61 1otuB1 LEU 238 HD13 -0.11 0.04 0.03 -0.04 0.93 0.85 1otuB1 LEU 238 HD23 0.02 0.01 0.01 -0.04 0.89 0.89 1otuB1 ILE 239 H -0.07 0.17 0.13 -0.55 8.25 7.93 1otuB1 ILE 239 HA -0.06 0.15 0.69 -0.75 4.18 4.20 1otuB1 ILE 239 HB -0.06 0.23 0.08 -0.04 1.89 2.09 1otuB1 ILE 239 HG12 -0.17 0.08 -0.11 -0.04 1.49 1.25 1otuB1 ILE 239 HG13 -0.31 -0.12 -0.57 -0.04 1.21 0.17 1otuB1 ILE 239 HG23 -0.01 -0.05 -0.01 -0.04 0.93 0.82 1otuB1 ILE 239 HD13 -0.08 -0.01 -0.08 -0.04 0.88 0.67 1otuB1 ASP 240 H -0.01 0.15 -0.04 -0.55 8.40 7.95 1otuB1 ASP 240 HA -0.00 0.13 0.63 -0.75 4.63 4.63 1otuB1 ASP 240 HB2 -0.00 0.05 -0.34 -0.04 2.71 2.38 1otuB1 ASP 240 HB3 0.00 0.02 0.08 -0.04 2.70 2.76 1otuB1 VAL 241 H -0.00 0.20 0.02 -0.55 8.24 7.91 1otuB1 VAL 241 HA 0.01 0.08 0.44 -0.75 4.13 3.90 1otuB1 VAL 241 HB 0.01 0.08 0.04 -0.04 2.12 2.20 1otuB1 VAL 241 HG13 0.02 0.03 -0.03 -0.04 0.97 0.95 1otuB1 VAL 241 HG23 0.01 -0.02 0.00 -0.04 0.95 0.90 1otuB1 GLY 242 H 0.00 -0.04 -0.35 -0.55 8.43 7.51 1otuB1 GLY 242 HA2 0.01 -0.04 0.26 -0.51 4.01 3.73 1otuB1 GLY 242 HA3 0.01 0.15 0.36 -0.51 4.01 4.01 1otuB1 LYS 243 H 0.01 0.06 0.07 -0.55 8.42 8.01 1otuB1 LYS 243 HA 0.01 -0.02 0.33 -0.75 4.32 3.89 1otuB1 LYS 243 HB2 0.01 -0.06 0.15 -0.04 1.87 1.93 1otuB1 LYS 243 HB3 0.01 -0.00 0.12 -0.04 1.79 1.88 1otuB1 LYS 243 HG2 0.01 -0.06 0.01 -0.04 1.46 1.37 1otuB1 LYS 243 HG3 0.01 0.27 -0.02 -0.04 1.46 1.67 1otuB1 LYS 243 HD2 0.01 0.05 0.08 -0.04 1.69 1.78 1otuB1 LYS 243 HD3 0.01 -0.03 0.06 -0.04 1.68 1.68 1otuB1 LYS 243 HE2 0.01 -0.00 0.03 -0.04 2.99 2.99 1otuB1 LYS 243 HE3 0.03 -0.06 0.08 -0.04 2.99 2.99 1otuB1 LEU 244 H 0.01 -0.01 0.19 -0.55 8.37 8.01 1otuB1 LEU 244 HA 0.02 0.11 0.54 -0.75 4.35 4.27 1otuB1 LEU 244 HB2 0.00 -0.01 0.01 -0.04 1.64 1.60 1otuB1 LEU 244 HB3 0.03 -0.16 0.09 -0.04 1.64 1.55 1otuB1 LEU 244 HG 0.01 0.02 -0.05 -0.04 1.64 1.58 1otuB1 LEU 244 HD13 0.04 -0.03 -0.32 -0.04 0.93 0.58 1otuB1 LEU 244 HD23 0.03 0.03 -0.11 -0.04 0.89 0.80 1otuB1 SER 245 H 0.04 0.03 0.11 -0.55 8.46 8.09 1otuB1 SER 245 HA 0.02 0.08 0.35 -0.75 4.49 4.19 1otuB1 SER 245 HB2 0.04 -0.05 0.19 -0.04 3.95 4.09 1otuB1 SER 245 HB3 0.05 0.01 0.14 -0.04 3.93 4.09 1otuB1 ASP 246 H 0.02 0.11 0.11 -0.55 8.40 8.09 1otuB1 ASP 246 HA -0.03 0.20 0.76 -0.75 4.63 4.81 1otuB1 ASP 246 HB2 -0.00 0.00 0.03 -0.04 2.71 2.70 1otuB1 ASP 246 HB3 -0.02 -0.14 0.12 -0.04 2.70 2.62 1otuB1 ALA 247 H -0.05 0.19 0.04 -0.55 8.40 8.04 1otuB1 ALA 247 HA 0.01 0.25 0.80 -0.75 4.34 4.65 1otuB1 ALA 247 HB3 -0.10 0.02 -0.11 -0.04 1.41 1.19 1otuB1 PRO 248 HA -0.03 0.06 0.51 -0.51 4.44 4.47 1otuB1 PRO 248 HB2 -0.05 -0.13 0.01 -0.04 2.28 2.07 1otuB1 PRO 248 HB3 -0.02 0.09 0.09 -0.04 2.02 2.15 1otuB1 PRO 248 HG2 -0.05 -0.04 0.06 -0.04 2.03 1.97 1otuB1 PRO 248 HG3 0.01 0.20 0.04 -0.04 2.03 2.24 1otuB1 PRO 248 HD2 0.03 0.23 0.18 -0.04 3.68 4.08 1otuB1 PRO 248 HD3 0.01 0.14 -0.02 -0.04 3.65 3.73 1otuB1 LEU 249 H -0.03 0.20 0.19 -0.55 8.37 8.18 1otuB1 LEU 249 HA -0.01 0.10 0.36 -0.75 4.35 4.04 1otuB1 LEU 249 HB2 -0.01 0.03 0.04 -0.04 1.64 1.66 1otuB1 LEU 249 HB3 -0.00 0.02 0.15 -0.04 1.64 1.77 1otuB1 LEU 249 HG -0.02 -0.02 0.15 -0.04 1.64 1.71 1otuB1 LEU 249 HD13 -0.01 0.02 0.04 -0.04 0.93 0.94 1otuB1 LEU 249 HD23 -0.03 0.02 0.05 -0.04 0.89 0.89 1otuB1 ASN 250 H -0.07 0.08 -0.53 -0.55 8.53 7.47 1otuB1 ASN 250 HA -0.00 0.14 0.64 -0.75 4.76 4.79 1otuB1 ASN 250 HB2 -0.07 0.04 0.13 -0.04 2.88 2.94 1otuB1 ASN 250 HB3 -0.05 -0.02 0.04 -0.04 2.79 2.72 1otuB1 ASN 250 HD21 0.01 0.09 -0.06 -0.04 7.03 7.03 1otuB1 ASN 250 HD22 0.06 -0.00 -0.02 -0.04 7.74 7.74 1otuB1 THR 251 H -0.06 0.61 -0.30 -0.55 8.28 7.98 1otuB1 THR 251 HA -0.18 0.19 0.85 -0.75 4.39 4.49 1otuB1 THR 251 HB -0.02 -0.04 0.12 -0.04 4.32 4.35 1otuB1 THR 251 HG23 -0.47 0.02 -0.13 -0.04 1.22 0.60 1otuB1 LEU 252 H 0.13 0.29 -0.26 -0.55 8.37 7.99 1otuB1 LEU 252 HA 0.16 0.11 0.45 -0.75 4.35 4.33 1otuB1 LEU 252 HB2 0.11 0.14 0.17 -0.04 1.64 2.03 1otuB1 LEU 252 HB3 0.08 0.00 -0.04 -0.04 1.64 1.65 1otuB1 LEU 252 HG 0.00 -0.01 -0.03 -0.04 1.64 1.56 1otuB1 LEU 252 HD13 -0.00 0.02 0.03 -0.04 0.93 0.93 1otuB1 LEU 252 HD23 -0.09 0.01 -0.12 -0.04 0.89 0.64 1otuB1 TRP 253 H 0.51 0.20 -0.07 -0.55 7.97 8.07 1otuB1 TRP 253 HA 0.05 0.05 0.30 -0.75 4.62 4.27 1otuB1 TRP 253 HB2 0.05 0.03 0.04 -0.04 3.23 3.31 1otuB1 TRP 253 HB3 0.03 0.04 0.09 -0.04 3.23 3.35 1otuB1 TRP 253 HD1 -0.03 -0.10 -0.20 -0.04 7.22 6.84 1otuB1 TRP 253 HE1 0.08 0.19 0.05 -0.04 10.20 10.49 1otuB1 TRP 253 HE3 0.08 -0.03 -0.10 -0.04 7.59 7.50 1otuB1 TRP 253 HZ2 -0.21 0.03 -0.02 -0.04 7.44 7.21 1otuB1 TRP 253 HZ3 0.12 0.01 -0.04 -0.04 7.13 7.18 1otuB1 TRP 253 HH2 0.18 0.03 -0.03 -0.04 7.19 7.33 1otuB1 LEU 254 H -0.77 0.13 -0.76 -0.55 8.37 6.41 1otuB1 LEU 254 HA -0.74 0.03 0.36 -0.75 4.35 3.24 1otuB1 LEU 254 HB2 -0.35 0.24 0.04 -0.04 1.64 1.53 1otuB1 LEU 254 HB3 0.01 -0.01 -0.02 -0.04 1.64 1.58 1otuB1 LEU 254 HG -0.80 -0.02 0.00 -0.04 1.64 0.79 1otuB1 LEU 254 HD13 -0.13 0.01 0.01 -0.04 0.93 0.78 1otuB1 LEU 254 HD23 -1.54 -0.01 -0.03 -0.04 0.89 -0.74 1otuB1 TYR 255 H -0.02 0.57 -0.12 -0.55 8.29 8.17 1otuB1 TYR 255 HA -0.15 0.01 0.39 -0.75 4.56 4.06 1otuB1 TYR 255 HB2 -0.15 0.11 0.05 -0.04 3.06 3.04 1otuB1 TYR 255 HB3 -0.19 -0.02 -0.04 -0.04 2.98 2.70 1otuB1 TYR 255 HD2 -0.27 0.06 0.07 -0.04 7.15 6.97 1otuB1 TYR 255 HE2 -0.52 0.02 -0.20 -0.04 6.85 6.11 1otuB1 LEU 256 H 0.04 0.28 -0.37 -0.55 8.37 7.77 1otuB1 LEU 256 HA 0.02 0.22 0.48 -0.75 4.35 4.31 1otuB1 LEU 256 HB2 0.09 -0.05 0.07 -0.04 1.64 1.72 1otuB1 LEU 256 HB3 0.13 0.15 0.20 -0.04 1.64 2.09 1otuB1 LEU 256 HG 0.09 0.00 -0.32 -0.04 1.64 1.37 1otuB1 LEU 256 HD13 0.04 0.00 0.09 -0.04 0.93 1.03 1otuB1 LEU 256 HD23 0.13 -0.01 -0.00 -0.04 0.89 0.96 1otuB1 ILE 257 H 0.01 0.52 -0.00 -0.55 8.25 8.23 1otuB1 ILE 257 HA 0.07 0.02 0.39 -0.75 4.18 3.90 1otuB1 ILE 257 HB 0.02 0.20 0.23 -0.04 1.89 2.30 1otuB1 ILE 257 HG12 0.10 0.13 0.05 -0.04 1.49 1.72 1otuB1 ILE 257 HG13 0.13 -0.01 0.01 -0.04 1.21 1.29 1otuB1 ILE 257 HG23 0.19 -0.01 -0.11 -0.04 0.93 0.97 1otuB1 ILE 257 HD13 0.22 -0.01 0.00 -0.04 0.88 1.05 1otuB1 LEU 258 H -0.40 0.54 -0.06 -0.55 8.37 7.91 1otuB1 LEU 258 HA -0.68 -0.01 0.28 -0.75 4.35 3.19 1otuB1 LEU 258 HB2 -1.47 0.02 0.06 -0.04 1.64 0.20 1otuB1 LEU 258 HB3 -0.36 0.08 0.02 -0.04 1.64 1.34 1otuB1 LEU 258 HG 0.01 -0.03 -0.29 -0.04 1.64 1.28 1otuB1 LEU 258 HD13 -0.27 -0.00 -0.05 -0.04 0.93 0.57 1otuB1 LEU 258 HD23 -0.05 -0.01 -0.16 -0.04 0.89 0.63 1otuB1 GLY 259 H -0.09 0.34 -0.73 -0.55 8.43 7.40 1otuB1 GLY 259 HA2 -0.04 -0.10 0.35 -0.51 4.01 3.72 1otuB1 GLY 259 HA3 -0.04 0.13 0.35 -0.51 4.01 3.94 1otuB1 ILE 260 H 0.01 0.63 0.07 -0.55 8.25 8.41 1otuB1 ILE 260 HA 0.04 0.15 0.36 -0.75 4.18 3.98 1otuB1 ILE 260 HB 0.05 0.03 0.09 -0.04 1.89 2.02 1otuB1 ILE 260 HG12 0.05 0.00 0.03 -0.04 1.49 1.53 1otuB1 ILE 260 HG13 0.04 0.35 0.09 -0.04 1.21 1.65 1otuB1 ILE 260 HG23 0.07 -0.02 -0.04 -0.04 0.93 0.90 1otuB1 ILE 260 HD13 0.09 -0.04 -0.04 -0.04 0.88 0.85 1otuB1 ILE 261 H 0.01 0.49 -0.24 -0.55 8.25 7.96 1otuB1 ILE 261 HA 0.03 0.02 0.43 -0.75 4.18 3.91 1otuB1 ILE 261 HB -0.06 0.14 0.09 -0.04 1.89 2.02 1otuB1 ILE 261 HG12 0.04 -0.02 -0.02 -0.04 1.49 1.45 1otuB1 ILE 261 HG13 0.02 0.12 -0.09 -0.04 1.21 1.22 1otuB1 ILE 261 HG23 -0.11 -0.02 -0.12 -0.04 0.93 0.64 1otuB1 ILE 261 HD13 0.10 -0.01 -0.06 -0.04 0.88 0.87 1otuB1 PHE 262 H 0.23 0.53 -0.16 -0.55 8.34 8.39 1otuB1 PHE 262 HA 0.07 -0.04 0.28 -0.75 4.62 4.17 1otuB1 PHE 262 HB2 -0.06 0.21 0.10 -0.04 3.15 3.36 1otuB1 PHE 262 HB3 -0.03 -0.03 -0.20 -0.04 3.06 2.76 1otuB1 PHE 262 HD2 -0.07 0.18 -0.16 -0.04 7.28 7.18 1otuB1 PHE 262 HE2 -0.09 -0.03 -0.06 -0.04 7.38 7.15 1otuB1 PHE 262 HZ -0.10 0.22 0.10 -0.04 7.32 7.49 1otuB1 GLY 263 H 0.12 0.43 -0.44 -0.55 8.43 7.99 1otuB1 GLY 263 HA2 0.05 -0.01 0.44 -0.51 4.01 3.97 1otuB1 GLY 263 HA3 0.04 0.12 0.41 -0.51 4.01 4.07 1otuB1 ILE 264 H 0.08 0.43 -0.26 -0.55 8.25 7.95 1otuB1 ILE 264 HA 0.05 0.23 0.75 -0.75 4.18 4.45 1otuB1 ILE 264 HB 0.07 -0.05 0.06 -0.04 1.89 1.93 1otuB1 ILE 264 HG12 0.08 0.29 0.25 -0.04 1.49 2.06 1otuB1 ILE 264 HG13 0.12 -0.03 -0.20 -0.04 1.21 1.06 1otuB1 ILE 264 HG23 0.07 0.10 -0.00 -0.04 0.93 1.05 1otuB1 ILE 264 HD13 0.07 -0.03 -0.01 -0.04 0.88 0.87 1otuB1 PHE 265 H 0.15 0.52 0.06 -0.55 8.34 8.52 1otuB1 PHE 265 HA -0.09 0.03 0.56 -0.75 4.62 4.37 1otuB1 PHE 265 HB2 -0.08 -0.01 0.07 -0.04 3.15 3.09 1otuB1 PHE 265 HB3 -0.15 0.10 0.05 -0.04 3.06 3.02 1otuB1 PHE 265 HD2 -0.17 0.02 -0.07 -0.04 7.28 7.02 1otuB1 PHE 265 HE2 -0.30 0.01 -0.00 -0.04 7.38 7.05 1otuB1 PHE 265 HZ -0.25 0.04 0.03 -0.04 7.32 7.11 1otuB1 GLY 266 H 0.02 0.28 -0.58 -0.55 8.43 7.60 1otuB1 GLY 266 HA2 -0.11 -0.06 0.35 -0.51 4.01 3.68 1otuB1 GLY 266 HA3 -0.02 0.07 0.14 -0.51 4.01 3.70 1otuB1 PRO 267 HA -0.07 0.05 0.55 -0.51 4.44 4.46 1otuB1 PRO 267 HB2 -0.03 -0.07 0.13 -0.04 2.28 2.27 1otuB1 PRO 267 HB3 -0.02 0.12 0.18 -0.04 2.02 2.26 1otuB1 PRO 267 HG2 -0.05 -0.00 0.16 -0.04 2.03 2.09 1otuB1 PRO 267 HG3 -0.00 0.26 0.15 -0.04 2.03 2.40 1otuB1 PRO 267 HD2 -0.04 -0.09 -0.47 -0.04 3.68 3.04 1otuB1 PRO 267 HD3 -0.02 0.20 0.07 -0.04 3.65 3.86 1otuB1 ILE 268 H -0.22 0.38 -0.22 -0.55 8.25 7.63 1otuB1 ILE 268 HA -0.22 0.02 0.44 -0.75 4.18 3.67 1otuB1 ILE 268 HB -0.51 0.04 0.16 -0.04 1.89 1.55 1otuB1 ILE 268 HG12 -0.00 -0.06 0.08 -0.04 1.49 1.47 1otuB1 ILE 268 HG13 -0.07 0.22 0.16 -0.04 1.21 1.48 1otuB1 ILE 268 HG23 -0.63 -0.01 -0.12 -0.04 0.93 0.13 1otuB1 ILE 268 HD13 0.09 -0.02 -0.01 -0.04 0.88 0.90 1otuB1 PHE 269 H -0.92 0.57 -0.11 -0.55 8.34 7.32 1otuB1 PHE 269 HA -1.20 -0.02 0.40 -0.75 4.62 3.04 1otuB1 PHE 269 HB2 -1.57 0.07 0.18 -0.04 3.15 1.79 1otuB1 PHE 269 HB3 -0.62 0.14 0.10 -0.04 3.06 2.64 1otuB1 PHE 269 HD2 -0.21 -0.00 0.02 -0.04 7.28 7.05 1otuB1 PHE 269 HE2 0.03 0.05 0.07 -0.04 7.38 7.49 1otuB1 PHE 269 HZ 0.03 0.01 -0.00 -0.04 7.32 7.32 1otuB1 ASN 270 H -0.26 0.20 -0.93 -0.55 8.53 6.99 1otuB1 ASN 270 HA -0.11 -0.04 0.53 -0.75 4.76 4.39 1otuB1 ASN 270 HB2 -0.09 0.18 0.37 -0.04 2.88 3.31 1otuB1 ASN 270 HB3 -0.03 -0.09 0.07 -0.04 2.79 2.70 1otuB1 ASN 270 HD21 0.03 0.07 0.34 -0.04 7.03 7.43 1otuB1 ASN 270 HD22 0.01 -0.10 0.24 -0.04 7.74 7.84 1otuB1 LYS 271 H -0.15 0.55 0.18 -0.55 8.42 8.45 1otuB1 LYS 271 HA 0.04 -0.03 0.47 -0.75 4.32 4.05 1otuB1 LYS 271 HB2 0.12 0.11 0.30 -0.04 1.87 2.36 1otuB1 LYS 271 HB3 0.20 -0.07 0.08 -0.04 1.79 1.96 1otuB1 LYS 271 HG2 0.05 -0.05 0.09 -0.04 1.46 1.51 1otuB1 LYS 271 HG3 -0.01 0.13 0.12 -0.04 1.46 1.66 1otuB1 LYS 271 HD2 0.09 -0.01 0.08 -0.04 1.69 1.80 1otuB1 LYS 271 HD3 0.11 -0.03 0.04 -0.04 1.68 1.76 1otuB1 LYS 271 HE2 0.04 -0.02 0.02 -0.04 2.99 2.99 1otuB1 LYS 271 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1otuB1 TRP 272 H 0.06 0.45 -0.04 -0.55 7.97 7.90 1otuB1 TRP 272 HA -0.07 -0.06 0.28 -0.75 4.62 4.01 1otuB1 TRP 272 HB2 -0.28 0.09 0.16 -0.04 3.23 3.16 1otuB1 TRP 272 HB3 -0.11 -0.01 0.03 -0.04 3.23 3.10 1otuB1 TRP 272 HD1 -0.04 -0.15 0.04 -0.04 7.22 7.03 1otuB1 TRP 272 HE1 0.01 -0.03 -0.00 -0.04 10.20 10.14 1otuB1 TRP 272 HE3 0.04 0.08 0.04 -0.04 7.59 7.71 1otuB1 TRP 272 HZ2 0.09 -0.02 -0.02 -0.04 7.44 7.45 1otuB1 TRP 272 HZ3 0.16 0.02 -0.01 -0.04 7.13 7.26 1otuB1 TRP 272 HH2 0.18 -0.02 -0.02 -0.04 7.19 7.29 1otuB1 VAL 273 H -0.23 0.60 -0.04 -0.55 8.24 8.01 1otuB1 VAL 273 HA -0.03 -0.06 0.35 -0.75 4.13 3.64 1otuB1 VAL 273 HB -0.34 -0.02 0.17 -0.04 2.12 1.89 1otuB1 VAL 273 HG13 -0.10 0.04 0.24 -0.04 0.97 1.11 1otuB1 VAL 273 HG23 0.21 -0.03 -0.09 -0.04 0.95 1.00 1otuB1 LEU 274 H 0.01 0.60 -0.24 -0.55 8.37 8.19 1otuB1 LEU 274 HA 0.03 -0.02 0.44 -0.75 4.35 4.05 1otuB1 LEU 274 HB2 0.02 0.37 0.30 -0.04 1.64 2.29 1otuB1 LEU 274 HB3 0.03 -0.15 0.25 -0.04 1.64 1.74 1otuB1 LEU 274 HG 0.02 -0.03 -0.02 -0.04 1.64 1.58 1otuB1 LEU 274 HD13 0.04 -0.01 -0.00 -0.04 0.93 0.92 1otuB1 LEU 274 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.83 1otuB1 GLY 275 H 0.05 0.46 0.21 -0.55 8.43 8.61 1otuB1 GLY 275 HA2 0.02 -0.03 0.41 -0.51 4.01 3.91 1otuB1 GLY 275 HA3 0.04 0.01 0.33 -0.51 4.01 3.89 1otuB1 MET 276 H 0.06 0.83 -0.08 -0.55 8.47 8.74 1otuB1 MET 276 HA 0.01 -0.09 0.37 -0.75 4.52 4.06 1otuB1 MET 276 HB2 0.04 -0.11 0.03 -0.04 2.15 2.07 1otuB1 MET 276 HB3 0.05 0.19 -0.06 -0.04 2.03 2.17 1otuB1 MET 276 HG2 0.05 -0.08 -0.16 -0.04 2.63 2.39 1otuB1 MET 276 HG3 0.05 0.05 -0.29 -0.04 2.56 2.33 1otuB1 MET 276 HE3 -0.08 -0.02 -0.02 -0.04 2.10 1.94 1otuB1 GLN 277 H 0.03 0.66 -0.34 -0.55 8.47 8.29 1otuB1 GLN 277 HA 0.07 0.19 0.54 -0.75 4.36 4.41 1otuB1 GLN 277 HB2 0.01 0.08 0.29 -0.04 2.15 2.49 1otuB1 GLN 277 HB3 0.01 0.06 0.31 -0.04 2.02 2.35 1otuB1 GLN 277 HG2 0.01 0.67 0.29 -0.04 2.40 3.33 1otuB1 GLN 277 HG3 -0.00 -0.13 -0.17 -0.04 2.39 2.05 1otuB1 GLN 277 HE21 -0.10 -0.11 0.01 -0.04 6.97 6.72 1otuB1 GLN 277 HE22 -0.07 0.08 0.05 -0.04 7.69 7.71 1otuB1 ASP 278 H 0.02 0.55 -0.25 -0.55 8.40 8.17 1otuB1 ASP 278 HA -0.00 0.12 0.66 -0.75 4.63 4.65 1otuB1 ASP 278 HB2 0.00 0.13 0.30 -0.04 2.71 3.11 1otuB1 ASP 278 HB3 -0.00 -0.08 0.05 -0.04 2.70 2.62 1otuB1 LEU 279 H 0.01 0.62 0.19 -0.55 8.37 8.64 1otuB1 LEU 279 HA -0.02 -0.04 0.39 -0.75 4.35 3.93 1otuB1 LEU 279 HB2 -0.01 -0.03 0.10 -0.04 1.64 1.66 1otuB1 LEU 279 HB3 -0.01 0.11 0.07 -0.04 1.64 1.77 1otuB1 LEU 279 HG -0.03 -0.05 0.12 -0.04 1.64 1.64 1otuB1 LEU 279 HD13 -0.04 -0.01 -0.00 -0.04 0.93 0.84 1otuB1 LEU 279 HD23 -0.02 0.01 -0.09 -0.04 0.89 0.76 1otuB1 LEU 280 H 0.04 0.12 -1.28 -0.55 8.37 6.71 1otuB1 LEU 280 HA 0.03 0.07 0.76 -0.75 4.35 4.46 1otuB1 LEU 280 HB2 0.09 0.24 0.03 -0.04 1.64 1.96 1otuB1 LEU 280 HB3 0.17 -0.00 -0.05 -0.04 1.64 1.72 1otuB1 LEU 280 HG 0.05 -0.05 -0.12 -0.04 1.64 1.48 1otuB1 LEU 280 HD13 0.11 -0.01 -0.25 -0.04 0.93 0.73 1otuB1 LEU 280 HD23 0.08 -0.02 0.04 -0.04 0.89 0.94 1otuB1 HIS 281 H 0.04 1.02 -0.09 -0.55 8.41 8.84 1otuB1 HIS 281 HA -0.51 0.10 0.51 -0.75 4.63 3.98 1otuB1 HIS 281 HB2 -0.10 0.16 0.24 -0.04 3.26 3.52 1otuB1 HIS 281 HB3 -0.18 -0.01 0.15 -0.04 3.20 3.12 1otuB1 HIS 281 HD2 -0.15 -0.04 -0.07 -0.04 6.97 6.66 1otuB1 HIS 281 HE1 -0.15 -0.02 -0.14 -0.04 7.75 7.40 1otuB1 ARG 282 H -0.13 0.28 -0.05 -0.55 8.46 8.01 1otuB1 ARG 282 HA -0.30 0.04 0.41 -0.75 4.34 3.73 1otuB1 ARG 282 HB2 -0.10 0.09 0.06 -0.04 1.90 1.90 1otuB1 ARG 282 HB3 -0.12 -0.00 -0.02 -0.04 1.80 1.62 1otuB1 ARG 282 HG2 -0.08 -0.01 0.02 -0.04 1.67 1.55 1otuB1 ARG 282 HG3 -0.09 -0.01 0.03 -0.04 1.67 1.56 1otuB1 ARG 282 HD2 -0.04 0.04 0.02 -0.04 3.22 3.20 1otuB1 ARG 282 HD3 -0.05 -0.00 0.01 -0.04 3.22 3.14 1otuB1 VAL 283 H -0.16 0.21 -0.37 -0.55 8.24 7.38 1otuB1 VAL 283 HA -0.11 -0.01 0.26 -0.75 4.13 3.52 1otuB1 VAL 283 HB 0.01 0.17 -0.04 -0.04 2.12 2.22 1otuB1 VAL 283 HG13 -0.02 -0.01 0.02 -0.04 0.97 0.93 1otuB1 VAL 283 HG23 -0.03 0.00 0.05 -0.04 0.95 0.93 1otuB1 HIS 284 H -0.74 0.31 -0.60 -0.55 8.41 6.83 1otuB1 HIS 284 HA -0.21 0.17 1.00 -0.75 4.63 4.83 1otuB1 HIS 284 HB2 -0.33 -0.16 -0.09 -0.04 3.26 2.64 1otuB1 HIS 284 HB3 -0.32 0.32 -0.50 -0.04 3.20 2.66 1otuB1 HIS 284 HD2 -1.19 -0.23 -0.23 -0.04 6.97 5.28 1otuB1 HIS 284 HE1 -0.40 0.15 -0.10 -0.04 7.75 7.35 1otuB1 GLY 285 H -0.83 0.53 0.14 -0.55 8.43 7.72 1otuB1 GLY 285 HA2 -0.63 0.03 0.37 -0.51 4.01 3.27 1otuB1 GLY 285 HA3 -0.33 -0.00 0.32 -0.51 4.01 3.49 1otuB1 GLY 286 H -0.32 0.22 -0.77 -0.55 8.43 7.02 1otuB1 GLY 286 HA2 -0.03 0.04 0.18 -0.51 4.01 3.69 1otuB1 GLY 286 HA3 -0.02 0.17 0.77 -0.51 4.01 4.43 1otuB1 ASN 287 H -0.08 0.73 0.32 -0.55 8.53 8.96 1otuB1 ASN 287 HA 0.06 0.09 0.61 -0.75 4.76 4.77 1otuB1 ASN 287 HB2 -0.02 0.11 0.17 -0.04 2.88 3.09 1otuB1 ASN 287 HB3 -0.00 0.06 0.32 -0.04 2.79 3.13 1otuB1 ASN 287 HD21 0.01 0.00 0.04 -0.04 7.03 7.04 1otuB1 ASN 287 HD22 0.02 0.11 0.08 -0.04 7.74 7.91 1otuB1 ILE 288 H 0.12 0.23 0.25 -0.55 8.25 8.31 1otuB1 ILE 288 HA 0.28 0.14 0.34 -0.75 4.18 4.19 1otuB1 ILE 288 HB 0.11 0.08 0.18 -0.04 1.89 2.22 1otuB1 ILE 288 HG12 0.14 -0.07 0.06 -0.04 1.49 1.58 1otuB1 ILE 288 HG13 0.17 0.08 0.02 -0.04 1.21 1.44 1otuB1 ILE 288 HG23 0.02 -0.04 -0.15 -0.04 0.93 0.72 1otuB1 ILE 288 HD13 0.20 0.01 -0.04 -0.04 0.88 1.02 1otuB1 THR 289 H 0.05 0.10 -0.22 -0.55 8.28 7.66 1otuB1 THR 289 HA 0.01 0.14 0.74 -0.75 4.39 4.53 1otuB1 THR 289 HB 0.00 0.03 0.01 -0.04 4.32 4.32 1otuB1 THR 289 HG23 -0.02 0.02 0.01 -0.04 1.22 1.19 1otuB1 LYS 290 H 0.06 0.21 -0.14 -0.55 8.42 8.00 1otuB1 LYS 290 HA 0.01 0.12 0.64 -0.75 4.32 4.34 1otuB1 LYS 290 HB2 0.01 0.04 0.29 -0.04 1.87 2.17 1otuB1 LYS 290 HB3 -0.00 0.16 0.30 -0.04 1.79 2.21 1otuB1 LYS 290 HG2 -0.02 0.00 0.09 -0.04 1.46 1.49 1otuB1 LYS 290 HG3 -0.02 -0.12 0.06 -0.04 1.46 1.34 1otuB1 LYS 290 HD2 -0.09 -0.00 0.01 -0.04 1.69 1.57 1otuB1 LYS 290 HD3 -0.07 0.37 0.17 -0.04 1.68 2.11 1otuB1 LYS 290 HE2 -0.07 0.01 -0.03 -0.04 2.99 2.86 1otuB1 LYS 290 HE3 -0.04 -0.03 0.01 -0.04 2.99 2.89 1otuB1 TRP 291 H 0.18 0.16 -0.49 -0.55 7.97 7.27 1otuB1 TRP 291 HA -0.31 0.21 0.65 -0.75 4.62 4.42 1otuB1 TRP 291 HB2 -0.12 0.14 0.03 -0.04 3.23 3.24 1otuB1 TRP 291 HB3 -0.11 -0.02 0.09 -0.04 3.23 3.15 1otuB1 TRP 291 HD1 -0.42 -0.09 -0.03 -0.04 7.22 6.63 1otuB1 TRP 291 HE1 -0.15 0.12 -0.15 -0.04 10.20 9.99 1otuB1 TRP 291 HE3 0.04 -0.04 -0.20 -0.04 7.59 7.34 1otuB1 TRP 291 HZ2 0.10 0.05 -0.16 -0.04 7.44 7.38 1otuB1 TRP 291 HZ3 0.14 0.01 -0.06 -0.04 7.13 7.18 1otuB1 TRP 291 HH2 0.15 0.02 -0.06 -0.04 7.19 7.25 1otuB1 VAL 292 H 0.15 0.63 0.19 -0.55 8.24 8.66 1otuB1 VAL 292 HA -0.07 0.03 0.37 -0.75 4.13 3.70 1otuB1 VAL 292 HB -0.01 0.08 0.22 -0.04 2.12 2.37 1otuB1 VAL 292 HG13 -0.05 -0.01 -0.17 -0.04 0.97 0.70 1otuB1 VAL 292 HG23 0.04 0.02 0.04 -0.04 0.95 1.00 1otuB1 LEU 293 H 0.00 0.23 -0.69 -0.55 8.37 7.36 1otuB1 LEU 293 HA -0.01 0.03 0.48 -0.75 4.35 4.09 1otuB1 LEU 293 HB2 0.00 0.15 0.08 -0.04 1.64 1.83 1otuB1 LEU 293 HB3 0.00 -0.03 -0.05 -0.04 1.64 1.53 1otuB1 LEU 293 HG -0.01 -0.02 0.06 -0.04 1.64 1.63 1otuB1 LEU 293 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.87 1otuB1 LEU 293 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 1otuB1 MET 294 H -0.02 0.28 -0.30 -0.55 8.47 7.87 1otuB1 MET 294 HA -0.02 -0.00 0.48 -0.75 4.52 4.23 1otuB1 MET 294 HB2 -0.01 0.10 0.16 -0.04 2.15 2.37 1otuB1 MET 294 HB3 0.00 0.07 0.18 -0.04 2.03 2.24 1otuB1 MET 294 HG2 0.01 -0.04 0.05 -0.04 2.63 2.60 1otuB1 MET 294 HG3 0.01 -0.08 0.11 -0.04 2.56 2.57 1otuB1 MET 294 HE3 0.02 0.00 -0.02 -0.04 2.10 2.07 1otuB1 GLY 295 H -0.27 0.48 -0.48 -0.55 8.43 7.62 1otuB1 GLY 295 HA2 -0.92 0.12 0.42 -0.51 4.01 3.11 1otuB1 GLY 295 HA3 -1.04 0.04 0.21 -0.51 4.01 2.71 1otuB1 GLY 296 H -0.08 0.48 0.06 -0.55 8.43 8.34 1otuB1 GLY 296 HA2 -0.02 0.04 0.55 -0.51 4.01 4.07 1otuB1 GLY 296 HA3 -0.01 0.12 0.40 -0.51 4.01 4.01 1otuB1 ALA 297 H -0.06 0.08 -1.57 -0.55 8.40 6.30 1otuB1 ALA 297 HA 0.09 0.03 0.50 -0.75 4.34 4.21 1otuB1 ALA 297 HB3 0.03 0.16 0.12 -0.04 1.41 1.68 1otuB1 ILE 298 H -0.01 0.58 0.18 -0.55 8.25 8.45 1otuB1 ILE 298 HA 0.03 0.00 0.46 -0.75 4.18 3.91 1otuB1 ILE 298 HB 0.08 0.02 0.03 -0.04 1.89 1.99 1otuB1 ILE 298 HG12 0.04 -0.12 0.13 -0.04 1.49 1.50 1otuB1 ILE 298 HG13 0.01 0.40 0.38 -0.04 1.21 1.95 1otuB1 ILE 298 HG23 0.07 0.02 -0.02 -0.04 0.93 0.95 1otuB1 ILE 298 HD13 0.11 0.03 0.11 -0.04 0.88 1.09 1otuB1 GLY 299 H -0.01 0.72 -0.02 -0.55 8.43 8.58 1otuB1 GLY 299 HA2 0.01 -0.03 0.36 -0.51 4.01 3.84 1otuB1 GLY 299 HA3 -0.01 0.10 0.32 -0.51 4.01 3.91 1otuB1 GLY 300 H -0.36 0.44 -0.42 -0.55 8.43 7.55 1otuB1 GLY 300 HA2 -0.48 -0.02 0.20 -0.51 4.01 3.20 1otuB1 GLY 300 HA3 -1.64 0.07 0.20 -0.51 4.01 2.13 1otuB1 LEU 301 H -0.24 0.43 -0.52 -0.55 8.37 7.50 1otuB1 LEU 301 HA 0.13 -0.04 0.32 -0.75 4.35 4.01 1otuB1 LEU 301 HB2 0.09 -0.01 0.11 -0.04 1.64 1.79 1otuB1 LEU 301 HB3 0.02 0.20 0.24 -0.04 1.64 2.05 1otuB1 LEU 301 HG 0.05 0.02 -0.41 -0.04 1.64 1.26 1otuB1 LEU 301 HD13 0.10 -0.03 -0.00 -0.04 0.93 0.95 1otuB1 LEU 301 HD23 0.06 -0.02 -0.02 -0.04 0.89 0.87 1otuB1 CYS 302 H -0.02 0.70 -0.07 -0.55 8.50 8.57 1otuB1 CYS 302 HA 0.03 -0.09 0.40 -0.75 4.58 4.17 1otuB1 CYS 302 HB2 -0.00 0.17 0.10 -0.04 2.97 3.20 1otuB1 CYS 302 HB3 0.02 0.22 -0.00 -0.04 2.97 3.17 1otuB1 GLY 303 H -0.04 0.49 -0.08 -0.55 8.43 8.25 1otuB1 GLY 303 HA2 0.02 -0.01 0.38 -0.51 4.01 3.90 1otuB1 GLY 303 HA3 -0.01 -0.05 0.30 -0.51 4.01 3.75 1otuB1 LEU 304 H 0.05 0.34 -0.71 -0.55 8.37 7.50 1otuB1 LEU 304 HA 0.13 0.05 0.53 -0.75 4.35 4.31 1otuB1 LEU 304 HB2 0.21 0.07 0.06 -0.04 1.64 1.94 1otuB1 LEU 304 HB3 0.13 0.10 0.19 -0.04 1.64 2.02 1otuB1 LEU 304 HG 0.06 -0.08 -0.11 -0.04 1.64 1.47 1otuB1 LEU 304 HD13 0.12 -0.06 -0.02 -0.04 0.93 0.93 1otuB1 LEU 304 HD23 0.09 -0.05 -0.08 -0.04 0.89 0.81 1otuB1 LEU 305 H 0.08 0.58 0.19 -0.55 8.37 8.67 1otuB1 LEU 305 HA 0.08 -0.07 0.30 -0.75 4.35 3.92 1otuB1 LEU 305 HB2 0.06 0.16 0.10 -0.04 1.64 1.92 1otuB1 LEU 305 HB3 0.07 -0.11 -0.06 -0.04 1.64 1.50 1otuB1 LEU 305 HG 0.08 -0.00 0.01 -0.04 1.64 1.68 1otuB1 LEU 305 HD13 0.05 0.04 -0.17 -0.04 0.93 0.81 1otuB1 LEU 305 HD23 0.08 -0.03 -0.04 -0.04 0.89 0.86 1otuB1 GLY 306 H 0.09 0.64 -0.58 -0.55 8.43 8.03 1otuB1 GLY 306 HA2 0.10 -0.14 0.49 -0.51 4.01 3.94 1otuB1 GLY 306 HA3 0.08 0.08 0.31 -0.51 4.01 3.97 1otuB1 PHE 307 H 0.17 0.08 -0.73 -0.55 8.34 7.31 1otuB1 PHE 307 HA 0.03 -0.07 0.32 -0.75 4.62 4.16 1otuB1 PHE 307 HB2 0.01 0.29 0.28 -0.04 3.15 3.69 1otuB1 PHE 307 HB3 0.01 0.18 -0.05 -0.04 3.06 3.16 1otuB1 PHE 307 HD2 -0.01 0.00 0.02 -0.04 7.28 7.26 1otuB1 PHE 307 HE2 -0.03 -0.06 0.00 -0.04 7.38 7.25 1otuB1 PHE 307 HZ -0.01 -0.01 0.01 -0.04 7.32 7.28 1otuB1 VAL 308 H 0.12 -0.43 0.29 -0.55 8.24 7.67 1otuB1 VAL 308 HA -0.04 0.07 0.51 -0.75 4.13 3.91 1otuB1 VAL 308 HB 0.01 -0.08 0.13 -0.04 2.12 2.14 1otuB1 VAL 308 HG13 -0.11 0.03 -0.21 -0.04 0.97 0.64 1otuB1 VAL 308 HG23 0.07 0.00 -0.15 -0.04 0.95 0.83 1otuB1 ALA 309 H 0.11 -0.22 0.30 -0.55 8.40 8.04 1otuB1 ALA 309 HA 0.13 -0.00 0.36 -0.75 4.34 4.07 1otuB1 ALA 309 HB3 0.21 0.08 0.23 -0.04 1.41 1.89 1otuB1 PRO 310 HA 0.08 0.11 0.40 -0.51 4.44 4.52 1otuB1 PRO 310 HB2 0.10 -0.01 0.00 -0.04 2.28 2.33 1otuB1 PRO 310 HB3 0.08 0.10 0.04 -0.04 2.02 2.19 1otuB1 PRO 310 HG2 0.12 0.09 -0.00 -0.04 2.03 2.20 1otuB1 PRO 310 HG3 0.13 0.08 -0.11 -0.04 2.03 2.09 1otuB1 PRO 310 HD2 0.12 0.13 0.15 -0.04 3.68 4.04 1otuB1 PRO 310 HD3 0.14 -0.12 0.26 -0.04 3.65 3.88 1otuB1 ALA 311 H 0.09 0.06 -0.37 -0.55 8.40 7.63 1otuB1 ALA 311 HA 0.03 0.08 0.36 -0.75 4.34 4.05 1otuB1 ALA 311 HB3 -0.04 -0.01 0.05 -0.04 1.41 1.37 1otuB1 THR 312 H 0.04 0.30 -0.52 -0.55 8.28 7.54 1otuB1 THR 312 HA -0.10 0.11 0.74 -0.75 4.39 4.39 1otuB1 THR 312 HB -0.05 -0.06 -0.01 -0.04 4.32 4.15 1otuB1 THR 312 HG23 -0.12 -0.04 -0.06 -0.04 1.22 0.96 1otuB1 SER 313 H 0.04 0.09 -0.10 -0.55 8.46 7.94 1otuB1 SER 313 HA 0.02 0.14 0.74 -0.75 4.49 4.65 1otuB1 SER 313 HB2 0.04 -0.03 -0.07 -0.04 3.95 3.85 1otuB1 SER 313 HB3 0.05 -0.08 -0.07 -0.04 3.93 3.80 1otuB1 GLY 314 H 0.02 0.37 -0.01 -0.55 8.43 8.26 1otuB1 GLY 314 HA2 0.00 0.11 0.15 -0.51 4.01 3.76 1otuB1 GLY 314 HA3 0.01 -0.05 0.25 -0.51 4.01 3.71 1otuB1 GLY 315 H -0.03 0.13 0.10 -0.55 8.43 8.08 1otuB1 GLY 315 HA2 -0.12 0.15 0.29 -0.51 4.01 3.82 1otuB1 GLY 315 HA3 -0.14 -0.08 0.31 -0.51 4.01 3.60 1otuB1 GLY 316 H 0.01 0.09 -0.30 -0.55 8.43 7.69 1otuB1 GLY 316 HA2 0.05 0.14 0.17 -0.51 4.01 3.86 1otuB1 GLY 316 HA3 0.01 0.21 0.50 -0.51 4.01 4.22 1otuB1 PHE 317 H 0.04 0.08 -0.47 -0.55 8.34 7.43 1otuB1 PHE 317 HA 0.06 0.06 0.32 -0.75 4.62 4.30 1otuB1 PHE 317 HB2 0.03 -0.06 0.11 -0.04 3.15 3.18 1otuB1 PHE 317 HB3 0.04 0.15 0.00 -0.04 3.06 3.21 1otuB1 PHE 317 HD2 0.03 0.02 -0.01 -0.04 7.28 7.28 1otuB1 PHE 317 HE2 0.01 0.03 -0.02 -0.04 7.38 7.36 1otuB1 PHE 317 HZ -0.15 -0.04 -0.02 -0.04 7.32 7.07 1otuB1 ASN 318 H 0.23 0.11 -0.05 -0.55 8.53 8.27 1otuB1 ASN 318 HA 0.11 0.09 0.32 -0.75 4.76 4.53 1otuB1 ASN 318 HB2 0.10 0.04 -0.02 -0.04 2.88 2.95 1otuB1 ASN 318 HB3 0.11 0.06 0.08 -0.04 2.79 2.99 1otuB1 ASN 318 HD21 0.07 0.06 -0.10 -0.04 7.03 7.02 1otuB1 ASN 318 HD22 0.08 0.07 -0.05 -0.04 7.74 7.79 1otuB1 LEU 319 H 0.16 0.26 -0.73 -0.55 8.37 7.51 1otuB1 LEU 319 HA 0.25 0.08 0.74 -0.75 4.35 4.67 1otuB1 LEU 319 HB2 0.27 -0.07 0.11 -0.04 1.64 1.91 1otuB1 LEU 319 HB3 0.17 -0.04 -0.03 -0.04 1.64 1.70 1otuB1 LEU 319 HG 0.13 0.28 -0.05 -0.04 1.64 1.97 1otuB1 LEU 319 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 1otuB1 LEU 319 HD23 0.07 -0.07 -0.03 -0.04 0.89 0.82 1otuB1 ILE 320 H 0.16 1.00 0.07 -0.55 8.25 8.93 1otuB1 ILE 320 HA 0.15 0.04 0.54 -0.75 4.18 4.16 1otuB1 ILE 320 HB 0.11 0.08 0.14 -0.04 1.89 2.17 1otuB1 ILE 320 HG12 0.15 -0.05 0.01 -0.04 1.49 1.56 1otuB1 ILE 320 HG13 0.21 0.27 0.16 -0.04 1.21 1.81 1otuB1 ILE 320 HG23 0.08 -0.03 -0.11 -0.04 0.93 0.82 1otuB1 ILE 320 HD13 0.24 -0.04 -0.07 -0.04 0.88 0.96 1otuB1 PRO 321 HA 0.03 0.05 0.36 -0.51 4.44 4.37 1otuB1 PRO 321 HB2 0.03 0.04 0.08 -0.04 2.28 2.39 1otuB1 PRO 321 HB3 0.01 0.07 -0.02 -0.04 2.02 2.05 1otuB1 PRO 321 HG2 0.03 0.14 0.04 -0.04 2.03 2.19 1otuB1 PRO 321 HG3 0.01 -0.13 0.05 -0.04 2.03 1.92 1otuB1 PRO 321 HD2 0.09 0.30 -0.12 -0.04 3.68 3.91 1otuB1 PRO 321 HD3 0.07 0.15 0.11 -0.04 3.65 3.94 1otuB1 ILE 322 H 0.05 0.30 -0.18 -0.55 8.25 7.87 1otuB1 ILE 322 HA -0.13 0.03 0.30 -0.75 4.18 3.62 1otuB1 ILE 322 HB 0.05 0.09 0.01 -0.04 1.89 2.00 1otuB1 ILE 322 HG12 -0.04 -0.02 0.03 -0.04 1.49 1.41 1otuB1 ILE 322 HG13 0.05 0.12 0.13 -0.04 1.21 1.46 1otuB1 ILE 322 HG23 -0.75 -0.02 -0.08 -0.04 0.93 0.04 1otuB1 ILE 322 HD13 0.10 -0.01 -0.03 -0.04 0.88 0.91 1otuB1 ALA 323 H 0.18 0.36 -0.60 -0.55 8.40 7.79 1otuB1 ALA 323 HA 0.29 -0.09 0.45 -0.75 4.34 4.23 1otuB1 ALA 323 HB3 0.27 0.04 0.11 -0.04 1.41 1.79 1otuB1 THR 324 H 0.07 0.75 0.04 -0.55 8.28 8.59 1otuB1 THR 324 HA 0.07 -0.06 0.33 -0.75 4.39 3.98 1otuB1 THR 324 HB 0.03 0.07 0.04 -0.04 4.32 4.42 1otuB1 THR 324 HG23 0.05 -0.05 0.01 -0.04 1.22 1.19 1otuB1 ALA 325 H -0.01 0.47 -0.28 -0.55 8.40 8.04 1otuB1 ALA 325 HA 0.00 0.03 0.41 -0.75 4.34 4.04 1otuB1 ALA 325 HB3 -0.05 0.01 0.05 -0.04 1.41 1.38 1otuB1 GLY 326 H -0.05 0.24 -0.10 -0.55 8.43 7.98 1otuB1 GLY 326 HA2 0.02 0.04 0.28 -0.51 4.01 3.84 1otuB1 GLY 326 HA3 0.00 0.13 0.88 -0.51 4.01 4.52 1otuB1 ASN 327 H -0.17 0.21 0.16 -0.55 8.53 8.19 1otuB1 ASN 327 HA -0.10 0.10 0.47 -0.75 4.76 4.48 1otuB1 ASN 327 HB2 -0.45 0.15 0.13 -0.04 2.88 2.68 1otuB1 ASN 327 HB3 -0.29 -0.04 0.03 -0.04 2.79 2.45 1otuB1 ASN 327 HD21 -0.08 0.01 -0.02 -0.04 7.03 6.90 1otuB1 ASN 327 HD22 -0.15 -0.02 0.01 -0.04 7.74 7.54 1otuB1 PHE 328 H -0.11 0.10 -0.15 -0.55 8.34 7.63 1otuB1 PHE 328 HA 0.04 0.09 0.70 -0.75 4.62 4.69 1otuB1 PHE 328 HB2 0.04 0.01 -0.01 -0.04 3.15 3.15 1otuB1 PHE 328 HB3 0.06 -0.01 -0.16 -0.04 3.06 2.91 1otuB1 PHE 328 HD2 0.05 -0.01 -0.07 -0.04 7.28 7.22 1otuB1 PHE 328 HE2 0.06 0.11 -0.05 -0.04 7.38 7.46 1otuB1 PHE 328 HZ 0.06 -0.01 -0.05 -0.04 7.32 7.28 1otuB1 SER 329 H 0.18 0.07 0.13 -0.55 8.46 8.30 1otuB1 SER 329 HA 0.06 0.23 0.52 -0.75 4.49 4.55 1otuB1 SER 329 HB2 0.04 -0.00 0.15 -0.04 3.95 4.10 1otuB1 SER 329 HB3 0.06 0.16 0.12 -0.04 3.93 4.23 1otuB1 MET 330 H 0.03 0.22 0.14 -0.55 8.47 8.31 1otuB1 MET 330 HA 0.02 0.10 0.34 -0.75 4.52 4.23 1otuB1 MET 330 HB2 -0.01 0.06 0.13 -0.04 2.15 2.29 1otuB1 MET 330 HB3 0.00 -0.02 0.08 -0.04 2.03 2.05 1otuB1 MET 330 HG2 -0.03 0.04 -0.01 -0.04 2.63 2.60 1otuB1 MET 330 HG3 0.00 -0.00 -0.14 -0.04 2.56 2.37 1otuB1 MET 330 HE3 -0.07 0.05 0.01 -0.04 2.10 2.05 1otuB1 GLY 331 H 0.04 0.01 -0.41 -0.55 8.43 7.53 1otuB1 GLY 331 HA2 0.05 0.12 0.45 -0.51 4.01 4.12 1otuB1 GLY 331 HA3 0.04 0.05 0.28 -0.51 4.01 3.86 1otuB1 MET 332 H 0.08 0.04 -0.02 -0.55 8.47 8.02 1otuB1 MET 332 HA 0.14 0.04 0.30 -0.75 4.52 4.25 1otuB1 MET 332 HB2 0.11 -0.01 0.15 -0.04 2.15 2.36 1otuB1 MET 332 HB3 0.18 -0.04 0.08 -0.04 2.03 2.21 1otuB1 MET 332 HG2 0.24 0.03 0.02 -0.04 2.63 2.88 1otuB1 MET 332 HG3 -0.10 0.04 -0.05 -0.04 2.56 2.41 1otuB1 MET 332 HE3 0.13 0.01 0.00 -0.04 2.10 2.20 1otuB1 LEU 333 H 0.08 0.39 -0.76 -0.55 8.37 7.54 1otuB1 LEU 333 HA -0.03 0.06 0.43 -0.75 4.35 4.06 1otuB1 LEU 333 HB2 0.04 0.06 0.10 -0.04 1.64 1.80 1otuB1 LEU 333 HB3 0.01 0.03 -0.02 -0.04 1.64 1.61 1otuB1 LEU 333 HG 0.15 0.08 -0.32 -0.04 1.64 1.51 1otuB1 LEU 333 HD13 0.04 -0.02 -0.08 -0.04 0.93 0.83 1otuB1 LEU 333 HD23 0.13 0.01 -0.03 -0.04 0.89 0.96 1otuB1 VAL 334 H 0.05 0.42 0.10 -0.55 8.24 8.27 1otuB1 VAL 334 HA 0.10 -0.01 0.34 -0.75 4.13 3.81 1otuB1 VAL 334 HB 0.08 0.11 0.20 -0.04 2.12 2.47 1otuB1 VAL 334 HG13 0.10 -0.01 -0.12 -0.04 0.97 0.90 1otuB1 VAL 334 HG23 0.02 0.00 0.11 -0.04 0.95 1.04 1otuB1 PHE 335 H 0.21 0.47 -0.32 -0.55 8.34 8.15 1otuB1 PHE 335 HA 0.03 -0.00 0.40 -0.75 4.62 4.29 1otuB1 PHE 335 HB2 0.01 -0.04 0.01 -0.04 3.15 3.09 1otuB1 PHE 335 HB3 -0.01 0.01 0.02 -0.04 3.06 3.05 1otuB1 PHE 335 HD2 -0.01 0.01 -0.01 -0.04 7.28 7.23 1otuB1 PHE 335 HE2 -0.00 -0.01 -0.04 -0.04 7.38 7.29 1otuB1 PHE 335 HZ 0.01 0.05 -0.02 -0.04 7.32 7.32 1otuB1 ILE 336 H 0.05 0.49 -0.10 -0.55 8.25 8.14 1otuB1 ILE 336 HA -0.53 -0.04 0.27 -0.75 4.18 3.14 1otuB1 ILE 336 HB -0.14 0.10 0.21 -0.04 1.89 2.01 1otuB1 ILE 336 HG12 -0.10 -0.10 -0.01 -0.04 1.49 1.25 1otuB1 ILE 336 HG13 0.12 0.04 0.17 -0.04 1.21 1.50 1otuB1 ILE 336 HG23 -0.15 0.04 -0.04 -0.04 0.93 0.73 1otuB1 ILE 336 HD13 -0.59 -0.05 -0.02 -0.04 0.88 0.18 1otuB1 PHE 337 H 0.08 0.51 -0.37 -0.55 8.34 8.00 1otuB1 PHE 337 HA -0.10 0.03 0.39 -0.75 4.62 4.19 1otuB1 PHE 337 HB2 -0.09 -0.01 -0.05 -0.04 3.15 2.96 1otuB1 PHE 337 HB3 -0.08 0.03 0.20 -0.04 3.06 3.17 1otuB1 PHE 337 HD2 -0.12 0.01 0.01 -0.04 7.28 7.14 1otuB1 PHE 337 HE2 -0.34 -0.03 -0.03 -0.04 7.38 6.93 1otuB1 PHE 337 HZ -0.92 -0.02 -0.04 -0.04 7.32 6.30 1otuB1 VAL 338 H 0.02 0.51 0.12 -0.55 8.24 8.33 1otuB1 VAL 338 HA -0.26 -0.04 0.37 -0.75 4.13 3.45 1otuB1 VAL 338 HB -0.04 0.12 0.23 -0.04 2.12 2.38 1otuB1 VAL 338 HG13 -0.02 -0.01 -0.12 -0.04 0.97 0.78 1otuB1 VAL 338 HG23 0.03 -0.01 0.08 -0.04 0.95 1.02 1otuB1 ALA 339 H -0.32 0.70 -0.03 -0.55 8.40 8.20 1otuB1 ALA 339 HA -0.14 -0.06 0.36 -0.75 4.34 3.75 1otuB1 ALA 339 HB3 -0.55 0.01 0.05 -0.04 1.41 0.88 1otuB1 ARG 340 H -0.17 0.54 -0.21 -0.55 8.46 8.07 1otuB1 ARG 340 HA -0.03 0.07 0.59 -0.75 4.34 4.22 1otuB1 ARG 340 HB2 -0.04 0.12 0.22 -0.04 1.90 2.16 1otuB1 ARG 340 HB3 -0.00 -0.12 0.05 -0.04 1.80 1.68 1otuB1 ARG 340 HG2 -0.05 0.01 0.11 -0.04 1.67 1.70 1otuB1 ARG 340 HG3 -0.10 0.28 0.28 -0.04 1.67 2.09 1otuB1 ARG 340 HD2 -0.02 -0.05 0.04 -0.04 3.22 3.15 1otuB1 ARG 340 HD3 0.02 -0.16 -0.04 -0.04 3.22 3.00 1otuB1 VAL 341 H -0.19 0.80 0.12 -0.55 8.24 8.42 1otuB1 VAL 341 HA 0.06 -0.07 0.37 -0.75 4.13 3.74 1otuB1 VAL 341 HB -0.08 0.15 0.12 -0.04 2.12 2.28 1otuB1 VAL 341 HG13 0.40 -0.04 0.02 -0.04 0.97 1.31 1otuB1 VAL 341 HG23 -0.95 0.08 -0.24 -0.04 0.95 -0.20 1otuB1 ILE 342 H -0.00 0.38 -0.85 -0.55 8.25 7.23 1otuB1 ILE 342 HA 0.09 0.01 0.75 -0.75 4.18 4.29 1otuB1 ILE 342 HB -0.00 0.25 0.20 -0.04 1.89 2.30 1otuB1 ILE 342 HG12 0.02 -0.05 -0.04 -0.04 1.49 1.37 1otuB1 ILE 342 HG13 0.02 0.04 -0.14 -0.04 1.21 1.08 1otuB1 ILE 342 HG23 0.02 -0.02 -0.07 -0.04 0.93 0.82 1otuB1 ILE 342 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.75 1otuB1 THR 343 H 0.02 0.69 0.32 -0.55 8.28 8.76 1otuB1 THR 343 HA 0.06 -0.05 0.30 -0.75 4.39 3.93 1otuB1 THR 343 HB 0.04 -0.09 0.07 -0.04 4.32 4.29 1otuB1 THR 343 HG23 0.02 0.01 0.05 -0.04 1.22 1.25 1otuB1 THR 344 H 0.09 0.63 -0.41 -0.55 8.28 8.04 1otuB1 THR 344 HA 0.12 0.13 0.48 -0.75 4.39 4.37 1otuB1 THR 344 HB 0.27 -0.01 0.08 -0.04 4.32 4.61 1otuB1 THR 344 HG23 0.22 -0.03 -0.08 -0.04 1.22 1.28 1otuB1 LEU 345 H 0.18 0.33 -0.04 -0.55 8.37 8.30 1otuB1 LEU 345 HA 0.12 -0.08 0.44 -0.75 4.35 4.08 1otuB1 LEU 345 HB2 0.11 0.08 0.26 -0.04 1.64 2.05 1otuB1 LEU 345 HB3 0.08 -0.04 -0.01 -0.04 1.64 1.64 1otuB1 LEU 345 HG 0.19 0.26 0.23 -0.04 1.64 2.28 1otuB1 LEU 345 HD13 0.33 -0.03 0.05 -0.04 0.93 1.24 1otuB1 LEU 345 HD23 -0.32 -0.02 0.03 -0.04 0.89 0.54 1otuB1 LEU 346 H 0.09 0.39 -0.06 -0.55 8.37 8.25 1otuB1 LEU 346 HA 0.08 -0.00 0.23 -0.75 4.35 3.91 1otuB1 LEU 346 HB2 0.06 -0.06 0.01 -0.04 1.64 1.61 1otuB1 LEU 346 HB3 0.07 0.09 -0.10 -0.04 1.64 1.67 1otuB1 LEU 346 HG 0.07 0.02 -0.11 -0.04 1.64 1.58 1otuB1 LEU 346 HD13 0.06 -0.01 0.03 -0.04 0.93 0.97 1otuB1 LEU 346 HD23 0.05 -0.02 -0.05 -0.04 0.89 0.83 1otuB1 CYS 347 H 0.14 0.35 -0.87 -0.55 8.50 7.57 1otuB1 CYS 347 HA 0.14 0.14 0.92 -0.75 4.58 5.03 1otuB1 CYS 347 HB2 0.12 0.36 0.19 -0.04 2.97 3.60 1otuB1 CYS 347 HB3 0.12 -0.10 -0.21 -0.04 2.97 2.75 1otuB1 PHE 348 H 0.27 0.66 0.24 -0.55 8.34 8.95 1otuB1 PHE 348 HA 0.04 0.13 0.54 -0.75 4.62 4.57 1otuB1 PHE 348 HB2 0.07 0.05 0.04 -0.04 3.15 3.27 1otuB1 PHE 348 HB3 0.06 -0.01 0.19 -0.04 3.06 3.26 1otuB1 PHE 348 HD2 0.03 0.16 -0.08 -0.04 7.28 7.35 1otuB1 PHE 348 HE2 0.02 0.06 0.02 -0.04 7.38 7.43 1otuB1 PHE 348 HZ -0.04 -0.15 0.10 -0.04 7.32 7.19 1otuB1 SER 349 H 0.19 0.46 0.21 -0.55 8.46 8.76 1otuB1 SER 349 HA -0.11 -0.00 0.36 -0.75 4.49 3.99 1otuB1 SER 349 HB2 0.08 0.10 -0.23 -0.04 3.95 3.86 1otuB1 SER 349 HB3 0.05 -0.04 -0.25 -0.04 3.93 3.65 1otuB1 SER 350 H 0.10 0.13 -1.25 -0.55 8.46 6.89 1otuB1 SER 350 HA 0.26 0.10 0.48 -0.75 4.49 4.58 1otuB1 SER 350 HB2 0.26 -0.07 0.11 -0.04 3.95 4.20 1otuB1 SER 350 HB3 0.17 0.28 0.00 -0.04 3.93 4.35 1otuB1 GLY 351 H -0.02 0.23 -0.66 -0.55 8.43 7.43 1otuB1 GLY 351 HA2 -0.16 -0.02 0.18 -0.51 4.01 3.51 1otuB1 GLY 351 HA3 0.03 -0.02 0.19 -0.51 4.01 3.70 1otuB1 ALA 352 H -0.03 0.19 -0.58 -0.55 8.40 7.43 1otuB1 ALA 352 HA -0.84 0.05 0.49 -0.75 4.34 3.28 1otuB1 ALA 352 HB3 -0.23 0.03 0.01 -0.04 1.41 1.18 1otuB1 PRO 353 HA -0.10 0.17 0.45 -0.51 4.44 4.45 1otuB1 PRO 353 HB2 -0.07 -0.00 0.06 -0.04 2.28 2.23 1otuB1 PRO 353 HB3 -0.15 0.00 -0.00 -0.04 2.02 1.83 1otuB1 PRO 353 HG2 -0.14 -0.05 0.04 -0.04 2.03 1.84 1otuB1 PRO 353 HG3 -0.17 0.06 -0.15 -0.04 2.03 1.72 1otuB1 PRO 353 HD2 -0.63 0.06 0.13 -0.04 3.68 3.20 1otuB1 PRO 353 HD3 -0.48 0.15 0.10 -0.04 3.65 3.38 1otuB1 GLY 354 H 0.05 0.60 0.23 -0.55 8.43 8.77 1otuB1 GLY 354 HA2 0.08 -0.03 0.36 -0.51 4.01 3.92 1otuB1 GLY 354 HA3 0.08 0.09 0.30 -0.51 4.01 3.97 1otuB1 GLY 355 H 0.08 0.20 0.03 -0.55 8.43 8.19 1otuB1 GLY 355 HA2 0.15 0.25 0.81 -0.51 4.01 4.71 1otuB1 GLY 355 HA3 0.08 -0.24 0.37 -0.51 4.01 3.71 1otuB1 ILE 356 H -0.25 0.11 0.18 -0.55 8.25 7.74 1otuB1 ILE 356 HA -0.15 0.32 0.84 -0.75 4.18 4.43 1otuB1 ILE 356 HB -1.21 0.11 -0.02 -0.04 1.89 0.73 1otuB1 ILE 356 HG12 -0.02 -0.08 0.11 -0.04 1.49 1.46 1otuB1 ILE 356 HG13 -0.04 0.16 0.03 -0.04 1.21 1.32 1otuB1 ILE 356 HG23 -0.27 -0.01 -0.04 -0.04 0.93 0.56 1otuB1 ILE 356 HD13 0.22 0.01 -0.01 -0.04 0.88 1.06 1otuB1 PHE 357 H 0.16 -0.07 -0.00 -0.55 8.34 7.87 1otuB1 PHE 357 HA 0.00 0.18 0.44 -0.75 4.62 4.49 1otuB1 PHE 357 HB2 0.10 -0.04 0.16 -0.04 3.15 3.33 1otuB1 PHE 357 HB3 0.11 -0.18 0.19 -0.04 3.06 3.14 1otuB1 PHE 357 HD2 0.11 -0.01 -0.16 -0.04 7.28 7.18 1otuB1 PHE 357 HE2 -0.42 0.04 -0.08 -0.04 7.38 6.87 1otuB1 PHE 357 HZ -0.41 0.04 -0.12 -0.04 7.32 6.78 1otuB1 ALA 358 H 0.21 -0.11 0.05 -0.55 8.40 8.00 1otuB1 ALA 358 HA 0.28 0.09 0.38 -0.75 4.34 4.34 1otuB1 ALA 358 HB3 -0.30 0.01 0.15 -0.04 1.41 1.23 1otuB1 PRO 359 HA -0.03 0.11 0.31 -0.51 4.44 4.32 1otuB1 PRO 359 HB2 0.01 0.08 -0.08 -0.04 2.28 2.25 1otuB1 PRO 359 HB3 -0.03 0.20 -0.09 -0.04 2.02 2.06 1otuB1 PRO 359 HG2 -0.03 0.04 -0.15 -0.04 2.03 1.85 1otuB1 PRO 359 HG3 -0.02 0.26 0.03 -0.04 2.03 2.26 1otuB1 PRO 359 HD2 -0.01 -0.34 -0.28 -0.04 3.68 3.01 1otuB1 PRO 359 HD3 -0.08 0.19 -0.04 -0.04 3.65 3.67 1otuB1 MET 360 H -0.04 0.24 -0.88 -0.55 8.47 7.24 1otuB1 MET 360 HA -0.06 0.06 0.52 -0.75 4.52 4.29 1otuB1 MET 360 HB2 -0.19 0.21 0.22 -0.04 2.15 2.35 1otuB1 MET 360 HB3 -0.15 -0.10 -0.06 -0.04 2.03 1.67 1otuB1 MET 360 HG2 -0.08 -0.04 0.08 -0.04 2.63 2.56 1otuB1 MET 360 HG3 -0.03 0.23 0.13 -0.04 2.56 2.85 1otuB1 MET 360 HE3 -0.11 0.01 -0.06 -0.04 2.10 1.90 1otuB1 LEU 361 H 0.01 0.62 0.06 -0.55 8.37 8.51 1otuB1 LEU 361 HA 0.01 0.29 0.53 -0.75 4.35 4.43 1otuB1 LEU 361 HB2 0.19 0.10 0.21 -0.04 1.64 2.10 1otuB1 LEU 361 HB3 0.17 -0.06 0.01 -0.04 1.64 1.71 1otuB1 LEU 361 HG 0.09 0.06 0.09 -0.04 1.64 1.84 1otuB1 LEU 361 HD13 0.51 -0.03 -0.02 -0.04 0.93 1.35 1otuB1 LEU 361 HD23 0.02 0.01 -0.09 -0.04 0.89 0.80 1otuB1 ALA 362 H 0.09 0.24 -0.14 -0.55 8.40 8.04 1otuB1 ALA 362 HA 0.11 -0.04 0.28 -0.75 4.34 3.94 1otuB1 ALA 362 HB3 0.07 0.06 -0.01 -0.04 1.41 1.48 1otuB1 LEU 363 H 0.05 0.40 -0.38 -0.55 8.37 7.90 1otuB1 LEU 363 HA 0.17 0.01 0.31 -0.75 4.35 4.09 1otuB1 LEU 363 HB2 0.03 0.09 0.13 -0.04 1.64 1.86 1otuB1 LEU 363 HB3 0.26 -0.09 0.02 -0.04 1.64 1.78 1otuB1 LEU 363 HG -0.05 0.10 0.09 -0.04 1.64 1.74 1otuB1 LEU 363 HD13 -0.24 -0.02 -0.02 -0.04 0.93 0.61 1otuB1 LEU 363 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.83 1otuB1 GLY 364 H 0.08 0.63 -0.04 -0.55 8.43 8.56 1otuB1 GLY 364 HA2 0.44 -0.14 0.36 -0.51 4.01 4.17 1otuB1 GLY 364 HA3 0.13 0.10 0.42 -0.51 4.01 4.15 1otuB1 THR 365 H 0.08 0.69 -0.02 -0.55 8.28 8.48 1otuB1 THR 365 HA 0.07 0.07 0.30 -0.75 4.39 4.08 1otuB1 THR 365 HB 0.09 0.08 0.15 -0.04 4.32 4.60 1otuB1 THR 365 HG23 0.09 -0.01 0.02 -0.04 1.22 1.29 1otuB1 VAL 366 H 0.06 0.73 -0.06 -0.55 8.24 8.43 1otuB1 VAL 366 HA 0.04 -0.09 0.28 -0.75 4.13 3.60 1otuB1 VAL 366 HB 0.02 0.13 0.08 -0.04 2.12 2.31 1otuB1 VAL 366 HG13 -0.04 -0.04 -0.17 -0.04 0.97 0.68 1otuB1 VAL 366 HG23 0.05 0.05 -0.00 -0.04 0.95 1.01 1otuB1 LEU 367 H -0.15 0.87 -0.13 -0.55 8.37 8.41 1otuB1 LEU 367 HA -0.55 -0.04 0.43 -0.75 4.35 3.42 1otuB1 LEU 367 HB2 -0.99 -0.02 0.04 -0.04 1.64 0.63 1otuB1 LEU 367 HB3 -0.27 0.11 0.11 -0.04 1.64 1.56 1otuB1 LEU 367 HG -0.34 -0.02 -0.33 -0.04 1.64 0.91 1otuB1 LEU 367 HD13 -0.53 -0.02 0.01 -0.04 0.93 0.34 1otuB1 LEU 367 HD23 -1.46 -0.02 -0.10 -0.04 0.89 -0.72 1otuB1 GLY 368 H 0.11 0.93 -0.06 -0.55 8.43 8.88 1otuB1 GLY 368 HA2 0.19 -0.08 0.23 -0.51 4.01 3.84 1otuB1 GLY 368 HA3 0.15 0.08 0.18 -0.51 4.01 3.91 1otuB1 THR 369 H 0.08 0.82 -0.06 -0.55 8.28 8.58 1otuB1 THR 369 HA 0.11 -0.08 0.22 -0.75 4.39 3.89 1otuB1 THR 369 HB 0.06 0.05 0.07 -0.04 4.32 4.47 1otuB1 THR 369 HG23 0.08 -0.02 -0.14 -0.04 1.22 1.11 1otuB1 ALA 370 H -0.00 0.46 -0.15 -0.55 8.40 8.17 1otuB1 ALA 370 HA -0.03 -0.08 0.35 -0.75 4.34 3.82 1otuB1 ALA 370 HB3 -0.07 0.05 0.09 -0.04 1.41 1.44 1otuB1 PHE 371 H 0.10 0.57 -0.22 -0.55 8.34 8.24 1otuB1 PHE 371 HA -0.13 -0.05 0.37 -0.75 4.62 4.06 1otuB1 PHE 371 HB2 -0.05 0.04 0.10 -0.04 3.15 3.20 1otuB1 PHE 371 HB3 -0.01 0.17 0.07 -0.04 3.06 3.26 1otuB1 PHE 371 HD2 -0.07 0.01 -0.12 -0.04 7.28 7.06 1otuB1 PHE 371 HE2 -0.05 -0.02 -0.05 -0.04 7.38 7.22 1otuB1 PHE 371 HZ -0.12 -0.02 0.04 -0.04 7.32 7.18 1otuB1 GLY 372 H 0.02 0.69 -0.24 -0.55 8.43 8.36 1otuB1 GLY 372 HA2 -0.97 -0.06 0.48 -0.51 4.01 2.95 1otuB1 GLY 372 HA3 -0.16 -0.02 0.45 -0.51 4.01 3.77 1otuB1 MET 373 H -0.09 0.38 0.08 -0.55 8.47 8.29 1otuB1 MET 373 HA -0.10 -0.07 0.36 -0.75 4.52 3.95 1otuB1 MET 373 HB2 -0.07 0.12 0.12 -0.04 2.15 2.28 1otuB1 MET 373 HB3 -0.07 -0.04 0.04 -0.04 2.03 1.93 1otuB1 MET 373 HG2 -0.02 -0.00 0.08 -0.04 2.63 2.64 1otuB1 MET 373 HG3 -0.02 -0.04 0.08 -0.04 2.56 2.53 1otuB1 MET 373 HE3 0.04 0.04 0.01 -0.04 2.10 2.15 1otuB1 VAL 374 H -0.24 0.54 -0.45 -0.55 8.24 7.54 1otuB1 VAL 374 HA -0.20 -0.03 0.38 -0.75 4.13 3.53 1otuB1 VAL 374 HB -0.49 0.14 0.15 -0.04 2.12 1.87 1otuB1 VAL 374 HG13 -0.25 -0.03 -0.04 -0.04 0.97 0.61 1otuB1 VAL 374 HG23 -0.18 0.12 0.02 -0.04 0.95 0.86 1otuB1 ALA 375 H -0.52 0.57 0.08 -0.55 8.40 7.98 1otuB1 ALA 375 HA -0.17 -0.05 0.41 -0.75 4.34 3.78 1otuB1 ALA 375 HB3 -0.55 -0.01 0.17 -0.04 1.41 0.98 1otuB1 VAL 376 H -0.24 0.50 -0.14 -0.55 8.24 7.82 1otuB1 VAL 376 HA -0.01 -0.07 0.27 -0.75 4.13 3.56 1otuB1 VAL 376 HB -0.10 0.16 0.10 -0.04 2.12 2.24 1otuB1 VAL 376 HG13 -0.03 0.01 -0.16 -0.04 0.97 0.75 1otuB1 VAL 376 HG23 -0.06 -0.01 -0.20 -0.04 0.95 0.63 1otuB1 GLU 377 H -0.13 0.42 -0.12 -0.55 8.60 8.22 1otuB1 GLU 377 HA -0.10 -0.01 0.39 -0.75 4.29 3.83 1otuB1 GLU 377 HB2 -0.10 -0.07 0.07 -0.04 2.09 1.95 1otuB1 GLU 377 HB3 -0.10 -0.04 0.12 -0.04 1.99 1.93 1otuB1 GLU 377 HG2 -0.17 0.23 0.17 -0.04 2.34 2.53 1otuB1 GLU 377 HG3 -0.18 0.05 -0.28 -0.04 2.34 1.88 1otuB1 LEU 378 H -0.28 0.55 -0.14 -0.55 8.37 7.95 1otuB1 LEU 378 HA -0.42 -0.07 0.42 -0.75 4.35 3.53 1otuB1 LEU 378 HB2 -0.64 0.11 0.28 -0.04 1.64 1.35 1otuB1 LEU 378 HB3 -1.74 -0.12 -0.00 -0.04 1.64 -0.27 1otuB1 LEU 378 HG -0.33 0.11 0.05 -0.04 1.64 1.43 1otuB1 LEU 378 HD13 -0.32 -0.05 -0.20 -0.04 0.93 0.32 1otuB1 LEU 378 HD23 -0.35 -0.03 0.03 -0.04 0.89 0.51 1otuB1 PHE 379 H -0.13 0.72 -0.15 -0.55 8.34 8.22 1otuB1 PHE 379 HA -0.15 0.17 0.85 -0.75 4.62 4.73 1otuB1 PHE 379 HB2 -0.39 -0.15 0.11 -0.04 3.15 2.68 1otuB1 PHE 379 HB3 -0.44 -0.02 0.09 -0.04 3.06 2.65 1otuB1 PHE 379 HD2 -0.13 0.08 0.01 -0.04 7.28 7.20 1otuB1 PHE 379 HE2 -0.00 -0.03 0.00 -0.04 7.38 7.31 1otuB1 PHE 379 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.22 1otuB1 PRO 380 HA -0.04 0.19 0.73 -0.51 4.44 4.81 1otuB1 PRO 380 HB2 -0.09 -0.03 0.12 -0.04 2.28 2.24 1otuB1 PRO 380 HB3 -0.07 0.11 0.11 -0.04 2.02 2.14 1otuB1 PRO 380 HG2 -0.05 -0.02 -0.01 -0.04 2.03 1.91 1otuB1 PRO 380 HG3 -0.05 0.05 0.07 -0.04 2.03 2.06 1otuB1 PRO 380 HD2 -0.03 0.01 0.23 -0.04 3.68 3.84 1otuB1 PRO 380 HD3 -0.08 0.38 0.02 -0.04 3.65 3.93 1otuB1 GLN 381 H -0.01 0.15 -0.16 -0.55 8.47 7.91 1otuB1 GLN 381 HA -0.05 0.18 0.58 -0.75 4.36 4.32 1otuB1 GLN 381 HB2 0.14 0.01 0.13 -0.04 2.15 2.39 1otuB1 GLN 381 HB3 0.03 0.02 0.09 -0.04 2.02 2.12 1otuB1 GLN 381 HG2 0.10 0.04 -0.40 -0.04 2.40 2.10 1otuB1 GLN 381 HG3 0.09 0.00 -0.04 -0.04 2.39 2.40 1otuB1 GLN 381 HE21 0.02 0.08 0.06 -0.04 6.97 7.08 1otuB1 GLN 381 HE22 -0.05 -0.01 -0.00 -0.04 7.69 7.58 1otuB1 TYR 382 H 0.19 0.24 -0.45 -0.55 8.29 7.73 1otuB1 TYR 382 HA 0.17 0.12 0.60 -0.75 4.56 4.70 1otuB1 TYR 382 HB2 0.11 0.13 0.00 -0.04 3.06 3.26 1otuB1 TYR 382 HB3 0.10 -0.04 0.01 -0.04 2.98 3.02 1otuB1 TYR 382 HD2 -0.07 0.04 -0.19 -0.04 7.15 6.88 1otuB1 TYR 382 HE2 0.09 -0.04 -0.02 -0.04 6.85 6.84 1otuB1 HIS 383 H 0.05 0.21 -0.50 -0.55 8.41 7.63 1otuB1 HIS 383 HA 0.10 0.10 0.31 -0.75 4.63 4.39 1otuB1 HIS 383 HB2 0.09 0.05 -0.05 -0.04 3.26 3.31 1otuB1 HIS 383 HB3 0.07 -0.02 0.16 -0.04 3.20 3.37 1otuB1 HIS 383 HD2 0.05 -0.03 0.03 -0.04 6.97 6.97 1otuB1 HIS 383 HE1 0.08 -0.02 0.03 -0.04 7.75 7.78 1otuB1 LEU 384 H 0.16 0.07 -0.15 -0.55 8.37 7.90 1otuB1 LEU 384 HA 0.22 0.17 0.37 -0.75 4.35 4.35 1otuB1 LEU 384 HB2 0.11 -0.01 -0.07 -0.04 1.64 1.63 1otuB1 LEU 384 HB3 0.33 -0.10 -0.02 -0.04 1.64 1.80 1otuB1 LEU 384 HG 0.27 -0.05 -0.17 -0.04 1.64 1.65 1otuB1 LEU 384 HD13 0.16 0.01 -0.18 -0.04 0.93 0.88 1otuB1 LEU 384 HD23 0.32 0.04 -0.11 -0.04 0.89 1.10 1otuB1 GLU 385 H 0.27 0.20 0.01 -0.55 8.60 8.53 1otuB1 GLU 385 HA 0.09 0.18 0.64 -0.75 4.29 4.45 1otuB1 GLU 385 HB2 0.10 0.17 -0.01 -0.04 2.09 2.30 1otuB1 GLU 385 HB3 0.12 -0.09 0.18 -0.04 1.99 2.16 1otuB1 GLU 385 HG2 0.08 -0.14 -0.04 -0.04 2.34 2.20 1otuB1 GLU 385 HG3 0.06 0.12 0.10 -0.04 2.34 2.58 1otuB1 ALA 386 H 0.06 0.26 0.02 -0.55 8.40 8.20 1otuB1 ALA 386 HA 0.08 -0.05 0.37 -0.75 4.34 4.00 1otuB1 ALA 386 HB3 0.03 0.07 0.09 -0.04 1.41 1.55 1otuB1 GLY 387 H 0.10 0.16 -0.30 -0.55 8.43 7.84 1otuB1 GLY 387 HA2 0.09 0.13 0.39 -0.51 4.01 4.12 1otuB1 GLY 387 HA3 0.08 0.09 0.26 -0.51 4.01 3.93 1otuB1 THR 388 H 0.19 0.58 -0.16 -0.55 8.28 8.34 1otuB1 THR 388 HA 0.04 0.06 0.43 -0.75 4.39 4.17 1otuB1 THR 388 HB -0.04 -0.06 -0.01 -0.04 4.32 4.17 1otuB1 THR 388 HG23 0.07 0.06 -0.04 -0.04 1.22 1.28 1otuB1 PHE 389 H 0.59 0.47 0.01 -0.55 8.34 8.86 1otuB1 PHE 389 HA 0.22 -0.02 0.49 -0.75 4.62 4.56 1otuB1 PHE 389 HB2 0.09 0.12 0.07 -0.04 3.15 3.39 1otuB1 PHE 389 HB3 0.11 0.03 -0.04 -0.04 3.06 3.13 1otuB1 PHE 389 HD2 0.03 0.06 -0.04 -0.04 7.28 7.29 1otuB1 PHE 389 HE2 -0.18 -0.05 -0.12 -0.04 7.38 6.99 1otuB1 PHE 389 HZ -0.22 0.02 -0.04 -0.04 7.32 7.04 1otuB1 ALA 390 H 0.22 0.54 -0.29 -0.55 8.40 8.33 1otuB1 ALA 390 HA 0.12 0.01 0.34 -0.75 4.34 4.06 1otuB1 ALA 390 HB3 0.10 0.04 0.01 -0.04 1.41 1.53 1otuB1 ILE 391 H 0.08 0.17 -1.11 -0.55 8.25 6.84 1otuB1 ILE 391 HA -0.00 0.14 0.97 -0.75 4.18 4.53 1otuB1 ILE 391 HB -0.01 0.17 0.08 -0.04 1.89 2.08 1otuB1 ILE 391 HG12 0.01 -0.03 -0.03 -0.04 1.49 1.40 1otuB1 ILE 391 HG13 0.03 0.16 -0.28 -0.04 1.21 1.08 1otuB1 ILE 391 HG23 -0.07 -0.04 -0.16 -0.04 0.93 0.63 1otuB1 ILE 391 HD13 -0.01 -0.03 -0.08 -0.04 0.88 0.72 1otuB1 ALA 392 H 0.01 0.38 0.16 -0.55 8.40 8.41 1otuB1 ALA 392 HA -0.14 -0.01 0.39 -0.75 4.34 3.83 1otuB1 ALA 392 HB3 0.01 0.03 0.01 -0.04 1.41 1.42 1otuB1 GLY 393 H -0.05 0.17 -0.71 -0.55 8.43 7.29 1otuB1 GLY 393 HA2 -0.54 0.10 0.82 -0.51 4.01 3.88 1otuB1 GLY 393 HA3 -0.25 0.16 0.15 -0.51 4.01 3.55 1otuB1 MET 394 H -0.08 0.32 -0.33 -0.55 8.47 7.84 1otuB1 MET 394 HA 0.01 0.08 0.30 -0.75 4.52 4.16 1otuB1 MET 394 HB2 0.01 0.21 0.16 -0.04 2.15 2.49 1otuB1 MET 394 HB3 -0.04 0.01 0.08 -0.04 2.03 2.05 1otuB1 MET 394 HG2 0.01 -0.05 -0.35 -0.04 2.63 2.20 1otuB1 MET 394 HG3 0.06 0.00 0.00 -0.04 2.56 2.58 1otuB1 MET 394 HE3 0.07 0.00 -0.05 -0.04 2.10 2.08 1otuB1 GLY 395 H -0.15 0.17 -0.41 -0.55 8.43 7.49 1otuB1 GLY 395 HA2 -0.13 0.27 0.75 -0.51 4.01 4.38 1otuB1 GLY 395 HA3 -0.13 -0.00 0.14 -0.51 4.01 3.50 1otuB1 ALA 396 H -0.39 0.33 -0.43 -0.55 8.40 7.37 1otuB1 ALA 396 HA -0.31 0.08 0.57 -0.75 4.34 3.92 1otuB1 ALA 396 HB3 -1.16 0.12 0.07 -0.04 1.41 0.40 1otuB1 LEU 397 H -0.10 0.32 -0.21 -0.55 8.37 7.82 1otuB1 LEU 397 HA 0.27 0.15 0.43 -0.75 4.35 4.44 1otuB1 LEU 397 HB2 0.56 0.04 0.05 -0.04 1.64 2.25 1otuB1 LEU 397 HB3 0.07 0.15 0.01 -0.04 1.64 1.83 1otuB1 LEU 397 HG 0.03 0.05 0.02 -0.04 1.64 1.70 1otuB1 LEU 397 HD13 -0.20 0.01 0.15 -0.04 0.93 0.84 1otuB1 LEU 397 HD23 0.02 -0.02 0.04 -0.04 0.89 0.89 1otuB1 LEU 398 H -0.13 -0.05 -1.36 -0.55 8.37 6.27 1otuB1 LEU 398 HA -0.21 0.09 0.71 -0.75 4.35 4.18 1otuB1 LEU 398 HB2 -0.20 0.49 0.01 -0.04 1.64 1.90 1otuB1 LEU 398 HB3 -0.25 -0.07 -0.10 -0.04 1.64 1.19 1otuB1 LEU 398 HG -0.29 0.04 -0.26 -0.04 1.64 1.10 1otuB1 LEU 398 HD13 -0.33 -0.01 -0.05 -0.04 0.93 0.50 1otuB1 LEU 398 HD23 -0.81 0.02 0.02 -0.04 0.89 0.08 1otuB1 ALA 399 H -0.13 0.10 -0.13 -0.55 8.40 7.70 1otuB1 ALA 399 HA -0.08 -0.03 0.52 -0.75 4.34 3.99 1otuB1 ALA 399 HB3 -0.12 0.06 0.28 -0.04 1.41 1.59 1otuB1 ALA 400 H -0.05 -0.18 -1.03 -0.55 8.40 6.60 1otuB1 ALA 400 HA -0.02 0.18 0.44 -0.75 4.34 4.19 1otuB1 ALA 400 HB3 0.05 0.00 -0.16 -0.04 1.41 1.27 1otuB1 SER 401 H -0.02 0.06 -0.23 -0.55 8.46 7.71 1otuB1 SER 401 HA 0.01 0.27 0.51 -0.75 4.49 4.52 1otuB1 SER 401 HB2 -0.03 0.10 0.20 -0.04 3.95 4.18 1otuB1 SER 401 HB3 0.05 -0.04 0.04 -0.04 3.93 3.95 1otuB1 ILE 402 H -0.10 0.12 0.06 -0.55 8.25 7.78 1otuB1 ILE 402 HA -0.05 -0.02 0.59 -0.75 4.18 3.94 1otuB1 ILE 402 HB -0.30 0.01 0.10 -0.04 1.89 1.66 1otuB1 ILE 402 HG12 -0.31 0.06 0.07 -0.04 1.49 1.27 1otuB1 ILE 402 HG13 -0.74 -0.07 0.01 -0.04 1.21 0.37 1otuB1 ILE 402 HG23 -0.22 0.01 -0.06 -0.04 0.93 0.62 1otuB1 ILE 402 HD13 -1.01 -0.01 -0.03 -0.04 0.88 -0.22 1otuB1 ARG 403 H -0.05 -0.07 -0.70 -0.55 8.46 7.08 1otuB1 ARG 403 HA -0.05 -0.07 0.11 -0.75 4.34 3.58 1otuB1 ARG 403 HB2 -0.02 0.02 -0.12 -0.04 1.90 1.74 1otuB1 ARG 403 HB3 -0.03 0.03 0.06 -0.04 1.80 1.81 1otuB1 ARG 403 HG2 -0.03 -0.02 -0.33 -0.04 1.67 1.25 1otuB1 ARG 403 HG3 -0.01 0.05 -0.54 -0.04 1.67 1.13 1otuB1 ARG 403 HD2 -0.01 0.13 -0.32 -0.04 3.22 2.99 1otuB1 ARG 403 HD3 -0.00 -0.08 -0.17 -0.04 3.22 2.93 1otuB1 ALA 404 H -0.07 0.21 -0.37 -0.55 8.40 7.63 1otuB1 ALA 404 HA -0.01 0.29 0.76 -0.75 4.34 4.63 1otuB1 ALA 404 HB3 0.08 0.00 -0.05 -0.04 1.41 1.40 1otuB1 PRO 405 HA -0.08 0.01 0.34 -0.51 4.44 4.20 1otuB1 PRO 405 HB2 -0.05 -0.09 0.11 -0.04 2.28 2.20 1otuB1 PRO 405 HB3 -0.07 0.06 -0.01 -0.04 2.02 1.95 1otuB1 PRO 405 HG2 -0.06 0.15 0.03 -0.04 2.03 2.10 1otuB1 PRO 405 HG3 -0.07 0.07 0.11 -0.04 2.03 2.10 1otuB1 PRO 405 HD2 -0.04 0.21 -0.07 -0.04 3.68 3.74 1otuB1 PRO 405 HD3 -0.05 0.07 -0.70 -0.04 3.65 2.92 1otuB1 LEU 406 H -0.04 0.25 -0.07 -0.55 8.37 7.96 1otuB1 LEU 406 HA -0.04 0.00 0.29 -0.75 4.35 3.84 1otuB1 LEU 406 HB2 -0.03 0.04 0.08 -0.04 1.64 1.69 1otuB1 LEU 406 HB3 -0.01 0.08 -0.04 -0.04 1.64 1.62 1otuB1 LEU 406 HG -0.01 0.00 -0.14 -0.04 1.64 1.44 1otuB1 LEU 406 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.86 1otuB1 LEU 406 HD23 -0.02 0.03 -0.02 -0.04 0.89 0.84 1otuB1 THR 407 H 0.01 0.21 -0.54 -0.55 8.28 7.41 1otuB1 THR 407 HA 0.01 0.01 0.26 -0.75 4.39 3.92 1otuB1 THR 407 HB 0.14 0.18 -0.01 -0.04 4.32 4.59 1otuB1 THR 407 HG23 -0.02 -0.02 -0.18 -0.04 1.22 0.97 1otuB1 GLY 408 H -0.04 0.55 -0.09 -0.55 8.43 8.30 1otuB1 GLY 408 HA2 -0.07 0.03 0.45 -0.51 4.01 3.90 1otuB1 GLY 408 HA3 -0.10 0.07 0.30 -0.51 4.01 3.77 1otuB1 ILE 409 H -0.09 0.45 0.04 -0.55 8.25 8.11 1otuB1 ILE 409 HA -0.11 0.01 0.25 -0.75 4.18 3.58 1otuB1 ILE 409 HB -0.07 0.04 -0.01 -0.04 1.89 1.81 1otuB1 ILE 409 HG12 -0.08 0.19 -0.18 -0.04 1.49 1.37 1otuB1 ILE 409 HG13 -0.08 -0.02 -0.16 -0.04 1.21 0.90 1otuB1 ILE 409 HG23 -0.10 -0.01 -0.19 -0.04 0.93 0.59 1otuB1 ILE 409 HD13 -0.12 -0.04 -0.08 -0.04 0.88 0.60 1otuB1 ILE 410 H -0.06 0.43 -0.53 -0.55 8.25 7.55 1otuB1 ILE 410 HA -0.05 -0.06 0.38 -0.75 4.18 3.70 1otuB1 ILE 410 HB -0.05 0.20 0.00 -0.04 1.89 2.01 1otuB1 ILE 410 HG12 -0.02 -0.08 -0.06 -0.04 1.49 1.30 1otuB1 ILE 410 HG13 -0.03 0.06 -0.01 -0.04 1.21 1.18 1otuB1 ILE 410 HG23 -0.05 -0.03 -0.24 -0.04 0.93 0.58 1otuB1 ILE 410 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.76 1otuB1 LEU 411 H -0.10 0.57 -0.07 -0.55 8.37 8.23 1otuB1 LEU 411 HA -0.16 -0.05 0.48 -0.75 4.35 3.87 1otuB1 LEU 411 HB2 -0.27 0.01 0.11 -0.04 1.64 1.45 1otuB1 LEU 411 HB3 -0.15 -0.01 0.13 -0.04 1.64 1.56 1otuB1 LEU 411 HG -0.25 0.02 -0.26 -0.04 1.64 1.12 1otuB1 LEU 411 HD13 -0.60 -0.02 0.02 -0.04 0.93 0.29 1otuB1 LEU 411 HD23 -0.73 -0.02 -0.09 -0.04 0.89 0.01 1otuB1 VAL 412 H -0.09 0.63 -0.26 -0.55 8.24 7.98 1otuB1 VAL 412 HA -0.04 0.07 0.28 -0.75 4.13 3.68 1otuB1 VAL 412 HB -0.08 0.16 0.09 -0.04 2.12 2.25 1otuB1 VAL 412 HG13 -0.06 0.00 -0.18 -0.04 0.97 0.70 1otuB1 VAL 412 HG23 -0.08 -0.01 -0.18 -0.04 0.95 0.65 1otuB1 LEU 413 H -0.06 0.58 0.00 -0.55 8.37 8.34 1otuB1 LEU 413 HA -0.03 -0.15 0.28 -0.75 4.35 3.70 1otuB1 LEU 413 HB2 -0.05 0.09 0.05 -0.04 1.64 1.70 1otuB1 LEU 413 HB3 -0.02 0.06 0.09 -0.04 1.64 1.74 1otuB1 LEU 413 HG 0.04 -0.17 -0.07 -0.04 1.64 1.40 1otuB1 LEU 413 HD13 0.08 0.00 -0.06 -0.04 0.93 0.91 1otuB1 LEU 413 HD23 0.06 0.02 -0.16 -0.04 0.89 0.77 1otuB1 GLU 414 H -0.04 0.56 -0.23 -0.55 8.60 8.35 1otuB1 GLU 414 HA -0.02 -0.09 0.30 -0.75 4.29 3.73 1otuB1 GLU 414 HB2 -0.08 0.19 0.13 -0.04 2.09 2.29 1otuB1 GLU 414 HB3 -0.05 0.01 -0.03 -0.04 1.99 1.88 1otuB1 GLU 414 HG2 -0.04 -0.04 0.05 -0.04 2.34 2.27 1otuB1 GLU 414 HG3 -0.08 -0.06 -0.11 -0.04 2.34 2.05 1otuB1 MET 415 H -0.03 0.57 -0.57 -0.55 8.47 7.89 1otuB1 MET 415 HA -0.01 0.18 1.03 -0.75 4.52 4.97 1otuB1 MET 415 HB2 -0.02 -0.14 0.21 -0.04 2.15 2.16 1otuB1 MET 415 HB3 0.00 0.12 -0.06 -0.04 2.03 2.05 1otuB1 MET 415 HG2 -0.03 0.37 0.06 -0.04 2.63 2.99 1otuB1 MET 415 HG3 -0.01 -0.05 -0.06 -0.04 2.56 2.40 1otuB1 MET 415 HE3 0.12 -0.03 -0.09 -0.04 2.10 2.06 1otuB1 THR 416 H -0.02 0.41 0.23 -0.55 8.28 8.35 1otuB1 THR 416 HA -0.01 0.14 0.90 -0.75 4.39 4.67 1otuB1 THR 416 HB -0.02 -0.04 -0.02 -0.04 4.32 4.21 1otuB1 THR 416 HG23 -0.02 0.06 -0.14 -0.04 1.22 1.09 1otuB1 ASP 417 H -0.00 0.49 0.20 -0.55 8.40 8.54 1otuB1 ASP 417 HA 0.02 0.01 0.29 -0.75 4.63 4.19 1otuB1 ASP 417 HB2 0.01 0.05 -0.31 -0.04 2.71 2.42 1otuB1 ASP 417 HB3 0.01 0.09 0.05 -0.04 2.70 2.80 1otuB1 ASN 418 H -0.01 0.09 -0.29 -0.55 8.53 7.76 1otuB1 ASN 418 HA 0.01 0.30 0.98 -0.75 4.76 5.29 1otuB1 ASN 418 HB2 -0.04 -0.01 -0.02 -0.04 2.88 2.77 1otuB1 ASN 418 HB3 -0.04 -0.04 0.14 -0.04 2.79 2.80 1otuB1 ASN 418 HD21 0.00 0.11 -0.34 -0.04 7.03 6.76 1otuB1 ASN 418 HD22 -0.00 -0.29 -1.05 -0.04 7.74 6.36 1otuB1 TYR 419 H 0.11 0.30 -0.27 -0.55 8.29 7.87 1otuB1 TYR 419 HA -0.05 0.02 0.22 -0.75 4.56 3.99 1otuB1 TYR 419 HB2 -0.03 0.03 0.04 -0.04 3.06 3.05 1otuB1 TYR 419 HB3 -0.03 0.07 0.00 -0.04 2.98 2.98 1otuB1 TYR 419 HD2 -0.04 0.02 -0.18 -0.04 7.15 6.91 1otuB1 TYR 419 HE2 -0.04 0.03 -0.04 -0.04 6.85 6.76 1otuB1 GLN 420 H 0.03 0.00 -0.71 -0.55 8.47 7.24 1otuB1 GLN 420 HA 0.02 0.04 0.34 -0.75 4.36 4.01 1otuB1 GLN 420 HB2 -0.04 0.05 -0.05 -0.04 2.15 2.08 1otuB1 GLN 420 HB3 0.01 -0.01 0.07 -0.04 2.02 2.05 1otuB1 GLN 420 HG2 0.02 0.05 -0.02 -0.04 2.40 2.40 1otuB1 GLN 420 HG3 0.02 0.00 -0.12 -0.04 2.39 2.25 1otuB1 GLN 420 HE21 -0.03 0.24 -0.04 -0.04 6.97 7.09 1otuB1 GLN 420 HE22 -0.05 -0.20 -0.15 -0.04 7.69 7.25 1otuB1 LEU 421 H -0.16 0.87 -0.27 -0.55 8.37 8.26 1otuB1 LEU 421 HA -0.25 0.14 0.68 -0.75 4.35 4.16 1otuB1 LEU 421 HB2 -0.16 0.15 0.04 -0.04 1.64 1.63 1otuB1 LEU 421 HB3 -0.25 -0.12 0.07 -0.04 1.64 1.30 1otuB1 LEU 421 HG -0.11 0.04 -0.14 -0.04 1.64 1.39 1otuB1 LEU 421 HD13 -0.07 0.00 -0.03 -0.04 0.93 0.79 1otuB1 LEU 421 HD23 -0.22 0.00 -0.10 -0.04 0.89 0.54 1otuB1 ILE 422 H -0.46 0.66 -0.24 -0.55 8.25 7.66 1otuB1 ILE 422 HA -0.33 -0.04 0.24 -0.75 4.18 3.31 1otuB1 ILE 422 HB -1.26 0.15 0.18 -0.04 1.89 0.92 1otuB1 ILE 422 HG12 -0.32 0.02 -0.04 -0.04 1.49 1.11 1otuB1 ILE 422 HG13 -0.25 -0.03 -0.07 -0.04 1.21 0.82 1otuB1 ILE 422 HG23 -0.45 -0.01 -0.11 -0.04 0.93 0.32 1otuB1 ILE 422 HD13 -0.21 -0.02 -0.05 -0.04 0.88 0.55 1otuB1 LEU 423 H -0.26 0.18 -0.27 -0.55 8.37 7.47 1otuB1 LEU 423 HA -0.16 0.03 0.35 -0.75 4.35 3.81 1otuB1 LEU 423 HB2 -0.13 0.01 0.07 -0.04 1.64 1.55 1otuB1 LEU 423 HB3 -0.17 0.08 -0.01 -0.04 1.64 1.50 1otuB1 LEU 423 HG -0.10 -0.03 -0.02 -0.04 1.64 1.45 1otuB1 LEU 423 HD13 -0.07 -0.00 0.02 -0.04 0.93 0.84 1otuB1 LEU 423 HD23 -0.06 0.01 -0.01 -0.04 0.89 0.79 1otuB1 PRO 424 HA -0.39 0.04 0.51 -0.51 4.44 4.09 1otuB1 PRO 424 HB2 -0.75 0.04 0.13 -0.04 2.28 1.65 1otuB1 PRO 424 HB3 -2.05 0.00 0.03 -0.04 2.02 -0.04 1otuB1 PRO 424 HG2 -0.61 0.05 0.03 -0.04 2.03 1.45 1otuB1 PRO 424 HG3 -0.58 0.02 -0.04 -0.04 2.03 1.39 1otuB1 PRO 424 HD2 -0.34 0.14 -0.20 -0.04 3.68 3.24 1otuB1 PRO 424 HD3 -0.27 0.04 0.01 -0.04 3.65 3.38 1otuB1 MET 425 H -0.33 0.72 0.02 -0.55 8.47 8.33 1otuB1 MET 425 HA -0.20 0.00 0.38 -0.75 4.52 3.95 1otuB1 MET 425 HB2 -0.21 0.06 -0.02 -0.04 2.15 1.95 1otuB1 MET 425 HB3 -0.16 -0.07 -0.01 -0.04 2.03 1.74 1otuB1 MET 425 HG2 -0.18 -0.02 -0.14 -0.04 2.63 2.24 1otuB1 MET 425 HG3 -0.24 0.24 -0.19 -0.04 2.56 2.33 1otuB1 MET 425 HE3 -0.20 -0.00 -0.31 -0.04 2.10 1.55 1otuB1 ILE 426 H -0.18 0.43 -0.54 -0.55 8.25 7.42 1otuB1 ILE 426 HA -0.11 -0.01 0.56 -0.75 4.18 3.87 1otuB1 ILE 426 HB -0.11 0.15 0.14 -0.04 1.89 2.02 1otuB1 ILE 426 HG12 -0.09 -0.08 -0.03 -0.04 1.49 1.25 1otuB1 ILE 426 HG13 -0.13 0.05 -0.02 -0.04 1.21 1.07 1otuB1 ILE 426 HG23 -0.07 -0.01 -0.18 -0.04 0.93 0.63 1otuB1 ILE 426 HD13 -0.08 -0.01 -0.06 -0.04 0.88 0.70 1otuB1 ILE 427 H -0.12 0.49 0.07 -0.55 8.25 8.14 1otuB1 ILE 427 HA -0.05 -0.03 0.28 -0.75 4.18 3.63 1otuB1 ILE 427 HB -0.05 0.04 0.05 -0.04 1.89 1.89 1otuB1 ILE 427 HG12 -0.04 -0.08 0.06 -0.04 1.49 1.39 1otuB1 ILE 427 HG13 -0.09 0.50 0.27 -0.04 1.21 1.84 1otuB1 ILE 427 HG23 0.02 -0.03 -0.01 -0.04 0.93 0.87 1otuB1 ILE 427 HD13 -0.03 -0.05 -0.04 -0.04 0.88 0.72 1otuB1 THR 428 H -0.11 0.35 -0.72 -0.55 8.28 7.26 1otuB1 THR 428 HA -0.06 0.23 0.66 -0.75 4.39 4.47 1otuB1 THR 428 HB -0.15 0.04 0.20 -0.04 4.32 4.36 1otuB1 THR 428 HG23 -0.24 -0.02 -0.20 -0.04 1.22 0.72 1otuB1 GLY 429 H -0.15 0.42 0.15 -0.55 8.43 8.30 1otuB1 GLY 429 HA2 -0.16 -0.03 0.43 -0.51 4.01 3.74 1otuB1 GLY 429 HA3 -0.13 0.00 0.41 -0.51 4.01 3.78 1otuB1 LEU 430 H -0.08 0.68 -0.42 -0.55 8.37 7.99 1otuB1 LEU 430 HA -0.07 -0.01 0.47 -0.75 4.35 3.99 1otuB1 LEU 430 HB2 -0.06 0.02 -0.00 -0.04 1.64 1.55 1otuB1 LEU 430 HB3 -0.05 0.03 0.01 -0.04 1.64 1.59 1otuB1 LEU 430 HG -0.05 0.01 -0.11 -0.04 1.64 1.44 1otuB1 LEU 430 HD13 -0.05 -0.01 -0.01 -0.04 0.93 0.82 1otuB1 LEU 430 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.75 1otuB1 GLY 431 H -0.05 0.34 -0.12 -0.55 8.43 8.06 1otuB1 GLY 431 HA2 -0.03 -0.04 0.36 -0.51 4.01 3.79 1otuB1 GLY 431 HA3 -0.02 0.08 0.35 -0.51 4.01 3.91 1otuB1 ALA 432 H -0.07 0.41 -0.62 -0.55 8.40 7.58 1otuB1 ALA 432 HA 0.02 0.15 0.39 -0.75 4.34 4.14 1otuB1 ALA 432 HB3 -0.07 0.02 0.06 -0.04 1.41 1.38 1otuB1 THR 433 H -0.07 0.41 0.23 -0.55 8.28 8.31 1otuB1 THR 433 HA -0.06 0.01 0.45 -0.75 4.39 4.03 1otuB1 THR 433 HB -0.09 -0.03 0.04 -0.04 4.32 4.20 1otuB1 THR 433 HG23 -0.06 0.01 0.04 -0.04 1.22 1.17 1otuB1 LEU 434 H -0.11 0.54 -0.52 -0.55 8.37 7.74 1otuB1 LEU 434 HA -0.38 0.01 0.50 -0.75 4.35 3.72 1otuB1 LEU 434 HB2 -0.10 0.17 0.08 -0.04 1.64 1.75 1otuB1 LEU 434 HB3 -0.13 -0.03 0.00 -0.04 1.64 1.44 1otuB1 LEU 434 HG -0.07 -0.07 -0.06 -0.04 1.64 1.40 1otuB1 LEU 434 HD13 -0.23 -0.02 0.06 -0.04 0.93 0.70 1otuB1 LEU 434 HD23 -0.15 0.01 -0.05 -0.04 0.89 0.66 1otuB1 LEU 435 H -0.08 0.59 -0.22 -0.55 8.37 8.11 1otuB1 LEU 435 HA 0.00 0.09 0.90 -0.75 4.35 4.59 1otuB1 LEU 435 HB2 0.02 0.14 0.18 -0.04 1.64 1.93 1otuB1 LEU 435 HB3 0.05 0.02 -0.28 -0.04 1.64 1.39 1otuB1 LEU 435 HG 0.07 -0.04 0.01 -0.04 1.64 1.64 1otuB1 LEU 435 HD13 0.14 -0.00 0.02 -0.04 0.93 1.05 1otuB1 LEU 435 HD23 0.04 0.05 -0.27 -0.04 0.89 0.66 1otuB1 ALA 436 H -0.04 0.39 0.25 -0.55 8.40 8.44 1otuB1 ALA 436 HA -0.00 0.16 0.48 -0.75 4.34 4.23 1otuB1 ALA 436 HB3 -0.02 -0.03 0.09 -0.04 1.41 1.41 1otuB1 GLN 437 H -0.12 0.04 -0.74 -0.55 8.47 7.11 1otuB1 GLN 437 HA -0.01 0.23 0.61 -0.75 4.36 4.44 1otuB1 GLN 437 HB2 -0.17 0.21 0.11 -0.04 2.15 2.26 1otuB1 GLN 437 HB3 -0.43 -0.12 0.10 -0.04 2.02 1.53 1otuB1 GLN 437 HG2 0.05 0.01 -0.08 -0.04 2.40 2.33 1otuB1 GLN 437 HG3 -0.03 -0.01 0.02 -0.04 2.39 2.33 1otuB1 GLN 437 HE21 0.01 -0.06 -0.00 -0.04 6.97 6.88 1otuB1 GLN 437 HE22 -0.02 0.01 0.00 -0.04 7.69 7.64 1otuB1 PHE 438 H -0.23 0.22 -0.11 -0.55 8.34 7.68 1otuB1 PHE 438 HA 0.02 -0.01 0.31 -0.75 4.62 4.19 1otuB1 PHE 438 HB2 0.02 0.08 0.16 -0.04 3.15 3.37 1otuB1 PHE 438 HB3 0.02 -0.07 0.24 -0.04 3.06 3.21 1otuB1 PHE 438 HD2 0.02 -0.01 0.05 -0.04 7.28 7.30 1otuB1 PHE 438 HE2 0.02 -0.05 0.04 -0.04 7.38 7.34 1otuB1 PHE 438 HZ 0.01 -0.06 0.04 -0.04 7.32 7.27 1otuB1 THR 439 H 0.09 0.32 -1.39 -0.55 8.28 6.75 1otuB1 THR 439 HA 0.09 0.05 0.71 -0.75 4.39 4.48 1otuB1 THR 439 HB 0.06 -0.14 0.18 -0.04 4.32 4.38 1otuB1 THR 439 HG23 0.11 -0.03 -0.25 -0.04 1.22 1.01 1otuB1 GLY 440 H 0.07 0.18 0.05 -0.55 8.43 8.18 1otuB1 GLY 440 HA2 0.04 -0.05 0.38 -0.51 4.01 3.87 1otuB1 GLY 440 HA3 0.04 -0.06 0.64 -0.51 4.01 4.12 1otuB1 GLY 441 H 0.02 0.02 0.24 -0.55 8.43 8.16 1otuB1 GLY 441 HA2 0.01 -0.13 0.46 -0.51 4.01 3.84 1otuB1 GLY 441 HA3 0.00 0.10 0.35 -0.51 4.01 3.95 1otuB1 LYS 442 H 0.02 0.23 0.26 -0.55 8.42 8.37 1otuB1 LYS 442 HA 0.03 0.22 0.67 -0.75 4.32 4.49 1otuB1 LYS 442 HB2 0.04 -0.12 -0.13 -0.04 1.87 1.62 1otuB1 LYS 442 HB3 0.05 -0.02 0.08 -0.04 1.79 1.86 1otuB1 LYS 442 HG2 0.04 0.08 0.01 -0.04 1.46 1.56 1otuB1 LYS 442 HG3 0.03 0.04 -0.87 -0.04 1.46 0.63 1otuB1 LYS 442 HD2 0.04 -0.08 -0.13 -0.04 1.69 1.47 1otuB1 LYS 442 HD3 0.04 -0.03 -0.07 -0.04 1.68 1.59 1otuB1 LYS 442 HE2 0.04 0.05 -0.06 -0.04 2.99 2.97 1otuB1 LYS 442 HE3 0.03 -0.01 -0.14 -0.04 2.99 2.83 1otuB1 PRO 443 HA 0.04 0.16 0.35 -0.51 4.44 4.48 1otuB1 PRO 443 HB2 0.08 -0.21 0.26 -0.04 2.28 2.38 1otuB1 PRO 443 HB3 0.06 0.13 0.10 -0.04 2.02 2.27 1otuB1 PRO 443 HG2 0.04 0.08 0.11 -0.04 2.03 2.21 1otuB1 PRO 443 HG3 0.01 0.16 0.06 -0.04 2.03 2.22 1otuB1 PRO 443 HD2 0.06 0.07 0.19 -0.04 3.68 3.96 1otuB1 PRO 443 HD3 0.03 0.24 0.20 -0.04 3.65 4.08 1otuB1 LEU 444 H 0.07 0.83 0.48 -0.55 8.37 9.20 1otuB1 LEU 444 HA 0.10 0.04 0.37 -0.75 4.35 4.12 1otuB1 LEU 444 HB2 0.09 0.21 0.17 -0.04 1.64 2.07 1otuB1 LEU 444 HB3 0.20 -0.14 -0.11 -0.04 1.64 1.55 1otuB1 LEU 444 HG 0.12 0.01 0.01 -0.04 1.64 1.75 1otuB1 LEU 444 HD13 0.26 -0.03 -0.08 -0.04 0.93 1.05 1otuB1 LEU 444 HD23 0.07 -0.00 0.13 -0.04 0.89 1.04 1otuB1 TYR 445 H 0.28 0.02 -0.76 -0.55 8.29 7.28 1otuB1 TYR 445 HA 0.10 0.09 0.61 -0.75 4.56 4.60 1otuB1 TYR 445 HB2 0.09 0.06 -0.00 -0.04 3.06 3.16 1otuB1 TYR 445 HB3 0.08 0.05 -0.14 -0.04 2.98 2.93 1otuB1 TYR 445 HD2 0.14 0.01 -0.24 -0.04 7.15 7.03 1otuB1 TYR 445 HE2 0.17 -0.00 -0.06 -0.04 6.85 6.92 1otuB1 SER 446 H 0.16 0.36 0.03 -0.55 8.46 8.46 1otuB1 SER 446 HA 0.10 0.11 0.61 -0.75 4.49 4.55 1otuB1 SER 446 HB2 0.09 0.05 0.18 -0.04 3.95 4.23 1otuB1 SER 446 HB3 0.10 0.01 0.02 -0.04 3.93 4.01 1otuB1 ALA 447 H 0.09 0.58 -0.05 -0.55 8.40 8.47 1otuB1 ALA 447 HA 0.05 0.02 0.28 -0.75 4.34 3.93 1otuB1 ALA 447 HB3 0.06 0.02 -0.05 -0.04 1.41 1.39 1otuB1 ILE 448 H 0.07 0.30 -0.44 -0.55 8.25 7.64 1otuB1 ILE 448 HA 0.02 0.03 0.30 -0.75 4.18 3.78 1otuB1 ILE 448 HB 0.01 0.03 0.07 -0.04 1.89 1.97 1otuB1 ILE 448 HG12 0.05 -0.01 0.05 -0.04 1.49 1.53 1otuB1 ILE 448 HG13 0.09 0.35 0.17 -0.04 1.21 1.78 1otuB1 ILE 448 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.72 1otuB1 ILE 448 HD13 0.11 -0.04 0.04 -0.04 0.88 0.95 1otuB1 LEU 449 H 0.04 0.27 -0.32 -0.55 8.37 7.81 1otuB1 LEU 449 HA 0.01 0.00 0.27 -0.75 4.35 3.88 1otuB1 LEU 449 HB2 0.03 0.02 0.16 -0.04 1.64 1.80 1otuB1 LEU 449 HB3 0.04 0.05 0.19 -0.04 1.64 1.88 1otuB1 LEU 449 HG 0.02 -0.01 -0.29 -0.04 1.64 1.32 1otuB1 LEU 449 HD13 0.01 0.09 -0.04 -0.04 0.93 0.94 1otuB1 LEU 449 HD23 0.04 -0.02 -0.07 -0.04 0.89 0.80 1otuB1 ALA 450 H 0.04 0.59 -0.02 -0.55 8.40 8.46 1otuB1 ALA 450 HA 0.01 -0.02 0.33 -0.75 4.34 3.91 1otuB1 ALA 450 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 1otuB1 ARG 451 H 0.02 0.70 -0.11 -0.55 8.46 8.51 1otuB1 ARG 451 HA 0.00 -0.02 0.44 -0.75 4.34 4.00 1otuB1 ARG 451 HB2 0.01 0.12 0.15 -0.04 1.90 2.13 1otuB1 ARG 451 HB3 -0.00 0.00 0.01 -0.04 1.80 1.77 1otuB1 ARG 451 HG2 0.01 -0.07 0.03 -0.04 1.67 1.60 1otuB1 ARG 451 HG3 0.02 0.01 -0.10 -0.04 1.67 1.55 1otuB1 ARG 451 HD2 -0.00 0.00 -0.01 -0.04 3.22 3.17 1otuB1 ARG 451 HD3 0.01 -0.04 -0.03 -0.04 3.22 3.12 1otuB1 THR 452 H 0.00 0.76 0.03 -0.55 8.28 8.53 1otuB1 THR 452 HA -0.00 -0.00 0.36 -0.75 4.39 3.99 1otuB1 THR 452 HB -0.00 0.02 0.04 -0.04 4.32 4.33 1otuB1 THR 452 HG23 -0.01 -0.02 0.05 -0.04 1.22 1.21 1otuB1 LEU 453 H 0.00 0.25 -0.93 -0.55 8.37 7.15 1otuB1 LEU 453 HA 0.00 0.12 0.85 -0.75 4.35 4.57 1otuB1 LEU 453 HB2 0.01 0.18 -0.15 -0.04 1.64 1.64 1otuB1 LEU 453 HB3 0.00 0.01 0.06 -0.04 1.64 1.68 1otuB1 LEU 453 HG 0.00 -0.05 -0.00 -0.04 1.64 1.55 1otuB1 LEU 453 HD13 0.01 -0.02 0.02 -0.04 0.93 0.91 1otuB1 LEU 453 HD23 0.01 -0.04 -0.09 -0.04 0.89 0.73 1otuB1 ALA 454 H 0.00 0.70 0.31 -0.55 8.40 8.87 1otuB1 ALA 454 HA -0.00 0.02 0.64 -0.75 4.34 4.25 1otuB1 ALA 454 HB3 -0.00 -0.02 0.13 -0.04 1.41 1.48 1otuB1 LYS 455 H -0.00 0.78 0.15 -0.55 8.42 8.79 1otuB1 LYS 455 HA -0.00 0.07 0.32 -0.75 4.32 3.95 1otuB1 LYS 455 HB2 -0.01 -0.01 0.06 -0.04 1.87 1.87 1otuB1 LYS 455 HB3 -0.01 -0.01 -0.06 -0.04 1.79 1.68 1otuB1 LYS 455 HG2 -0.01 0.01 0.05 -0.04 1.46 1.46 1otuB1 LYS 455 HG3 -0.02 -0.03 0.03 -0.04 1.46 1.41 1otuB1 LYS 455 HD2 -0.02 0.01 -0.06 -0.04 1.69 1.58 1otuB1 LYS 455 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.54 1otuB1 LYS 455 HE2 -0.05 -0.04 -0.04 -0.04 2.99 2.82 1otuB1 LYS 455 HE3 -0.03 0.03 -0.10 -0.04 2.99 2.85 1otuB1 GLN 456 H 0.00 0.03 -1.37 -0.55 8.47 6.58 1otuB1 GLN 456 HA 0.01 0.04 0.48 -0.75 4.36 4.14 1otuB1 GLN 456 HB2 0.01 0.06 0.01 -0.04 2.15 2.18 1otuB1 GLN 456 HB3 0.01 0.44 0.16 -0.04 2.02 2.58 1otuB1 GLN 456 HG2 0.01 -0.06 -0.23 -0.04 2.40 2.08 1otuB1 GLN 456 HG3 0.01 -0.08 -0.07 -0.04 2.39 2.21 1otuB1 GLN 456 HE21 0.01 0.05 0.04 -0.04 6.97 7.04 1otuB1 GLN 456 HE22 0.01 -0.04 0.03 -0.04 7.69 7.65 1otuB1 GLU 457 H 0.00 0.30 0.09 -0.55 8.60 8.45 1otuB1 GLU 457 HA 0.00 -0.06 0.52 -0.75 4.29 4.00 1otuB1 GLU 457 HB2 0.00 -0.07 0.07 -0.04 2.09 2.05 1otuB1 GLU 457 HB3 0.00 -0.02 0.14 -0.04 1.99 2.07 1otuB1 GLU 457 HG2 -0.00 -0.06 0.09 -0.04 2.34 2.33 1otuB1 GLU 457 HG3 0.00 0.12 0.29 -0.04 2.34 2.72 1otuB1 ALA 458 H 0.00 0.07 0.10 -0.55 8.40 8.03 1otuB1 ALA 458 HA 0.00 -0.06 0.16 -0.75 4.34 3.69 1otuB1 ALA 458 HB3 0.00 0.08 0.12 -0.04 1.41 1.57