============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. TYR 5 0.840 70.639 23.464 9.675 -99.200 -91.000 HIS 6 0.900 79.256 22.818 11.761 -99.200 -91.000 PHE 13 1.000 71.510 18.101 17.668 -99.200 -91.000 PHE 25 1.000 102.321 28.173 20.563 -99.200 -91.000 TYR 26 0.840 97.981 25.800 21.129 -99.200 -91.000 TRP 29 1.040 97.169 26.159 26.895 -99.200 -91.000 TRP6 29 1.020 95.912 26.886 25.034 -99.200 -91.000 PHE 31 1.000 102.086 18.083 33.416 -99.200 -91.000 HIS 35 0.900 99.702 14.007 33.787 -99.200 -91.000 HIS 59 0.900 100.928 29.051 16.380 -99.200 -91.000 HIS 63 0.900 84.149 23.204 15.011 -99.200 -91.000 TYR 80 0.840 93.180 29.573 38.735 -99.200 -91.000 TRP 82 1.040 83.948 25.204 40.299 -99.200 -91.000 TRP6 82 1.020 82.747 26.863 41.477 -99.200 -91.000 HIS 86 0.900 87.195 19.039 49.685 -99.200 -91.000 TYR 101 0.840 87.584 28.815 28.363 -99.200 -91.000 TYR 116 0.840 75.307 17.548 26.655 -99.200 -91.000 TRP 124 1.040 82.856 11.517 21.614 -99.200 -91.000 TRP6 124 1.020 82.828 9.930 19.861 -99.200 -91.000 TYR 135 0.840 80.583 3.078 30.217 -99.200 -91.000 PHE 142 1.000 91.317 16.446 28.041 -99.200 -91.000 PHE 144 1.000 86.011 18.570 35.648 -99.200 -91.000 PHE 153 1.000 76.455 13.719 34.141 -99.200 -91.000 PHE 154 1.000 81.931 14.783 31.685 -99.200 -91.000 PHE 175 1.000 59.617 19.543 9.473 -99.200 -91.000 PHE 204 1.000 68.610 9.101 31.342 -99.200 -91.000 HIS 205 0.900 66.442 1.572 31.969 -99.200 -91.000 HIS 208 0.900 69.938 3.911 38.134 -99.200 -91.000 HIS 210 0.900 78.767 1.912 33.075 -99.200 -91.000 PHE 216 1.000 75.866 13.876 39.456 -99.200 -91.000 PHE 217 1.000 74.768 16.443 46.603 -99.200 -91.000 TYR 223 0.840 86.290 19.572 40.632 -99.200 -91.000 TRP 227 1.040 81.723 31.627 36.052 -99.200 -91.000 TRP6 227 1.020 82.995 29.637 36.128 -99.200 -91.000 TYR 239 0.840 85.602 34.444 32.052 -99.200 -91.000 PHE 242 1.000 88.066 38.472 25.661 -99.200 -91.000 TRP 243 1.040 84.526 40.274 28.556 -99.200 -91.000 TRP6 243 1.020 84.002 37.971 28.479 -99.200 -91.000 PHE 249 1.000 79.813 33.884 30.474 -99.200 -91.000 PHE 260 1.000 66.440 14.298 26.049 -99.200 -91.000 PHE 263 1.000 63.982 13.960 18.508 -99.200 -91.000 HIS 277 0.900 63.343 28.624 37.030 -99.200 -91.000 PHE 281 1.000 68.207 25.789 32.654 -99.200 -91.000 TYR 288 0.840 75.170 28.857 28.731 -99.200 -91.000 HIS 293 0.900 75.168 20.962 17.288 -99.200 -91.000 PHE 296 1.000 68.338 20.270 13.269 -99.200 -91.000 PHE 309 1.000 50.157 16.659 7.490 -99.200 -91.000 TYR 322 0.840 51.943 14.901 17.946 -99.200 -91.000 TYR 335 0.840 65.340 5.617 33.907 -99.200 -91.000 HIS 336 0.900 66.685 14.448 33.860 -99.200 -91.000 TYR 343 0.840 72.792 8.585 40.036 -99.200 -91.000 PHE 358 1.000 64.063 23.121 34.316 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d0uB1 ILE 11 HA 0.10 -0.07 0.15 -0.75 4.18 3.60 2d0uB1 ILE 11 HB 0.07 -0.02 -0.09 -0.04 1.89 1.80 2d0uB1 ILE 11 HG12 0.06 -0.02 0.02 -0.04 1.49 1.51 2d0uB1 ILE 11 HG13 0.05 0.01 0.01 -0.04 1.21 1.25 2d0uB1 ILE 11 HG23 0.07 0.01 -0.03 -0.04 0.93 0.94 2d0uB1 ILE 11 HD13 0.04 -0.00 -0.02 -0.04 0.88 0.86 2d0uB1 SER 12 H 0.11 0.10 0.05 -0.55 8.46 8.18 2d0uB1 SER 12 HA 0.35 0.15 0.83 -0.75 4.49 5.06 2d0uB1 SER 12 HB2 0.15 0.03 0.02 -0.04 3.95 4.10 2d0uB1 SER 12 HB3 0.17 0.02 0.01 -0.04 3.93 4.09 2d0uB1 LYS 13 H 0.32 0.21 0.04 -0.55 8.42 8.43 2d0uB1 LYS 13 HA 0.06 0.14 0.53 -0.75 4.32 4.30 2d0uB1 LYS 13 HB2 -0.03 -0.05 0.15 -0.04 1.87 1.90 2d0uB1 LYS 13 HB3 0.03 0.09 0.02 -0.04 1.79 1.89 2d0uB1 LYS 13 HG2 -0.14 0.10 -0.00 -0.04 1.46 1.38 2d0uB1 LYS 13 HG3 -0.44 0.01 -0.17 -0.04 1.46 0.82 2d0uB1 LYS 13 HD2 -0.13 -0.37 0.14 -0.04 1.69 1.30 2d0uB1 LYS 13 HD3 -0.13 0.06 0.02 -0.04 1.68 1.59 2d0uB1 LYS 13 HE2 -0.36 0.03 -0.06 -0.04 2.99 2.57 2d0uB1 LYS 13 HE3 -0.54 0.07 -0.31 -0.04 2.99 2.17 2d0uB1 GLU 14 H -0.10 0.17 0.08 -0.55 8.60 8.20 2d0uB1 GLU 14 HA 0.04 0.04 0.58 -0.75 4.29 4.20 2d0uB1 GLU 14 HB2 -0.10 0.03 0.22 -0.04 2.09 2.20 2d0uB1 GLU 14 HB3 -0.02 0.03 0.16 -0.04 1.99 2.12 2d0uB1 GLU 14 HG2 -0.00 0.03 0.06 -0.04 2.34 2.39 2d0uB1 GLU 14 HG3 0.05 0.01 0.04 -0.04 2.34 2.40 2d0uB1 TYR 15 H 0.14 0.54 0.15 -0.55 8.29 8.58 2d0uB1 TYR 15 HA -0.02 0.18 0.61 -0.75 4.56 4.56 2d0uB1 TYR 15 HB2 0.00 0.04 -0.09 -0.04 3.06 2.98 2d0uB1 TYR 15 HB3 0.09 0.02 -0.02 -0.04 2.98 3.03 2d0uB1 TYR 15 HD2 0.17 0.09 -0.09 -0.04 7.15 7.28 2d0uB1 TYR 15 HE2 0.10 0.07 -0.18 -0.04 6.85 6.79 2d0uB1 HIS 16 H 0.18 -0.04 -0.10 -0.55 8.41 7.90 2d0uB1 HIS 16 HA 0.05 -0.02 0.26 -0.75 4.63 4.16 2d0uB1 HIS 16 HB2 0.08 0.21 0.02 -0.04 3.26 3.53 2d0uB1 HIS 16 HB3 0.07 0.02 0.14 -0.04 3.20 3.39 2d0uB1 HIS 16 HD2 -0.03 -0.06 -0.07 -0.04 6.97 6.76 2d0uB1 HIS 16 HE1 -0.25 0.03 -0.01 -0.04 7.75 7.47 2d0uB1 ILE 17 H 0.10 0.11 -0.02 -0.55 8.25 7.89 2d0uB1 ILE 17 HA -0.02 0.39 0.89 -0.75 4.18 4.69 2d0uB1 ILE 17 HB -0.17 -0.05 -0.03 -0.04 1.89 1.59 2d0uB1 ILE 17 HG12 -0.52 0.09 -0.20 -0.04 1.49 0.82 2d0uB1 ILE 17 HG13 -0.12 0.01 -0.68 -0.04 1.21 0.38 2d0uB1 ILE 17 HG23 -0.36 -0.02 -0.29 -0.04 0.93 0.21 2d0uB1 ILE 17 HD13 -1.19 -0.02 -0.13 -0.04 0.88 -0.50 2d0uB1 ASP 18 H -0.01 0.58 0.14 -0.55 8.40 8.57 2d0uB1 ASP 18 HA 0.01 0.08 0.61 -0.75 4.63 4.57 2d0uB1 ASP 18 HB2 0.05 0.13 0.05 -0.04 2.71 2.90 2d0uB1 ASP 18 HB3 0.03 0.02 0.04 -0.04 2.70 2.75 2d0uB1 GLU 19 H -0.01 0.14 0.19 -0.55 8.60 8.37 2d0uB1 GLU 19 HA -0.05 0.18 0.46 -0.75 4.29 4.12 2d0uB1 GLU 19 HB2 -0.01 0.04 0.14 -0.04 2.09 2.22 2d0uB1 GLU 19 HB3 -0.00 -0.04 0.10 -0.04 1.99 2.01 2d0uB1 GLU 19 HG2 -0.01 0.01 -0.06 -0.04 2.34 2.23 2d0uB1 GLU 19 HG3 -0.02 0.03 0.10 -0.04 2.34 2.41 2d0uB1 GLU 20 H -0.00 -0.02 -0.06 -0.55 8.60 7.97 2d0uB1 GLU 20 HA -0.02 0.29 0.86 -0.75 4.29 4.67 2d0uB1 GLU 20 HB2 -0.00 0.05 0.06 -0.04 2.09 2.16 2d0uB1 GLU 20 HB3 0.01 -0.05 0.02 -0.04 1.99 1.93 2d0uB1 GLU 20 HG2 0.04 -0.06 -0.02 -0.04 2.34 2.25 2d0uB1 GLU 20 HG3 0.02 0.09 -0.46 -0.04 2.34 1.95 2d0uB1 VAL 21 H -0.00 -0.07 -0.16 -0.55 8.24 7.45 2d0uB1 VAL 21 HA -0.06 0.27 0.88 -0.75 4.13 4.46 2d0uB1 VAL 21 HB 0.07 -0.10 -0.07 -0.04 2.12 1.98 2d0uB1 VAL 21 HG13 0.08 0.05 -0.37 -0.04 0.97 0.70 2d0uB1 VAL 21 HG23 -0.07 0.01 -0.13 -0.04 0.95 0.71 2d0uB1 GLY 22 H -0.07 0.24 -0.23 -0.55 8.43 7.83 2d0uB1 GLY 22 HA2 -0.24 0.17 0.32 -0.51 4.01 3.74 2d0uB1 GLY 22 HA3 -0.15 -0.03 0.44 -0.51 4.01 3.76 2d0uB1 PHE 23 H -0.03 0.10 0.20 -0.55 8.34 8.05 2d0uB1 PHE 23 HA -0.14 0.21 0.61 -0.75 4.62 4.55 2d0uB1 PHE 23 HB2 -0.04 -0.06 0.11 -0.04 3.15 3.12 2d0uB1 PHE 23 HB3 -0.14 -0.00 0.13 -0.04 3.06 3.01 2d0uB1 PHE 23 HD2 -0.85 0.06 0.04 -0.04 7.28 6.49 2d0uB1 PHE 23 HE2 -0.27 0.05 -0.12 -0.04 7.38 7.00 2d0uB1 PHE 23 HZ -0.02 0.05 -0.09 -0.04 7.32 7.23 2d0uB1 ALA 24 H 0.10 0.25 -0.26 -0.55 8.40 7.94 2d0uB1 ALA 24 HA 0.18 -0.02 0.53 -0.75 4.34 4.28 2d0uB1 ALA 24 HB3 -0.00 0.03 0.01 -0.04 1.41 1.41 2d0uB1 LEU 25 H 0.33 0.50 0.19 -0.55 8.37 8.85 2d0uB1 LEU 25 HA 0.19 0.09 0.55 -0.75 4.35 4.42 2d0uB1 LEU 25 HB2 0.16 -0.04 0.02 -0.04 1.64 1.74 2d0uB1 LEU 25 HB3 0.17 0.07 0.15 -0.04 1.64 2.00 2d0uB1 LEU 25 HG 0.03 0.14 -0.16 -0.04 1.64 1.61 2d0uB1 LEU 25 HD13 0.11 -0.02 0.00 -0.04 0.93 0.98 2d0uB1 LEU 25 HD23 -0.04 -0.03 0.04 -0.04 0.89 0.82 2d0uB1 PRO 26 HA 0.37 0.00 0.44 -0.51 4.44 4.74 2d0uB1 PRO 26 HB2 0.06 0.01 -0.00 -0.04 2.28 2.31 2d0uB1 PRO 26 HB3 0.11 -0.05 0.04 -0.04 2.02 2.08 2d0uB1 PRO 26 HG2 0.07 -0.03 0.03 -0.04 2.03 2.05 2d0uB1 PRO 26 HG3 0.12 -0.01 -0.02 -0.04 2.03 2.08 2d0uB1 PRO 26 HD2 0.09 0.02 0.16 -0.04 3.68 3.91 2d0uB1 PRO 26 HD3 0.15 0.40 0.27 -0.04 3.65 4.43 2d0uB1 ASN 27 H 0.07 0.06 0.10 -0.55 8.53 8.21 2d0uB1 ASN 27 HA -0.46 0.04 0.36 -0.75 4.76 3.94 2d0uB1 ASN 27 HB2 -0.05 -0.05 0.02 -0.04 2.88 2.76 2d0uB1 ASN 27 HB3 -0.07 0.01 -0.12 -0.04 2.79 2.57 2d0uB1 ASN 27 HD21 -0.10 -0.05 -0.05 -0.04 7.03 6.79 2d0uB1 ASN 27 HD22 -0.10 -0.03 0.07 -0.04 7.74 7.65 2d0uB1 PRO 28 HA -0.21 -0.00 0.45 -0.51 4.44 4.16 2d0uB1 PRO 28 HB2 -0.46 0.09 0.00 -0.04 2.28 1.87 2d0uB1 PRO 28 HB3 -0.27 0.03 0.16 -0.04 2.02 1.90 2d0uB1 PRO 28 HG2 -1.64 -0.04 -0.03 -0.04 2.03 0.28 2d0uB1 PRO 28 HG3 -0.44 0.11 -0.00 -0.04 2.03 1.66 2d0uB1 PRO 28 HD2 -1.72 0.08 0.07 -0.04 3.68 2.07 2d0uB1 PRO 28 HD3 -1.27 0.10 -0.12 -0.04 3.65 2.31 2d0uB1 GLN 29 H -0.13 0.05 0.17 -0.55 8.47 8.02 2d0uB1 GLN 29 HA -0.10 0.04 0.54 -0.75 4.36 4.08 2d0uB1 GLN 29 HB2 -0.07 -0.08 0.04 -0.04 2.15 2.01 2d0uB1 GLN 29 HB3 -0.05 0.02 -0.01 -0.04 2.02 1.94 2d0uB1 GLN 29 HG2 -0.02 0.14 0.00 -0.04 2.40 2.48 2d0uB1 GLN 29 HG3 -0.04 -0.03 0.09 -0.04 2.39 2.37 2d0uB1 GLN 29 HE21 0.01 -0.15 0.07 -0.04 6.97 6.86 2d0uB1 GLN 29 HE22 0.01 0.66 0.20 -0.04 7.69 8.51 2d0uB1 GLU 30 H -0.08 0.05 0.20 -0.55 8.60 8.22 2d0uB1 GLU 30 HA -0.08 0.24 0.82 -0.75 4.29 4.52 2d0uB1 GLU 30 HB2 -0.07 -0.07 0.04 -0.04 2.09 1.95 2d0uB1 GLU 30 HB3 -0.10 0.00 0.03 -0.04 1.99 1.87 2d0uB1 GLU 30 HG2 -0.17 0.08 -0.14 -0.04 2.34 2.07 2d0uB1 GLU 30 HG3 -0.15 0.08 -0.03 -0.04 2.34 2.20 2d0uB1 ASN 31 H -0.02 0.03 0.09 -0.55 8.53 8.09 2d0uB1 ASN 31 HA 0.05 0.24 0.99 -0.75 4.76 5.28 2d0uB1 ASN 31 HB2 0.01 -0.04 -0.01 -0.04 2.88 2.80 2d0uB1 ASN 31 HB3 0.03 0.05 0.05 -0.04 2.79 2.88 2d0uB1 ASN 31 HD21 -0.02 0.05 -0.06 -0.04 7.03 6.96 2d0uB1 ASN 31 HD22 -0.02 -0.03 -0.01 -0.04 7.74 7.65 2d0uB1 LEU 32 H 0.08 0.15 0.08 -0.55 8.37 8.14 2d0uB1 LEU 32 HA 0.06 0.19 0.83 -0.75 4.35 4.68 2d0uB1 LEU 32 HB2 0.14 -0.05 -0.05 -0.04 1.64 1.64 2d0uB1 LEU 32 HB3 0.12 0.06 0.06 -0.04 1.64 1.83 2d0uB1 LEU 32 HG 0.08 0.01 -0.25 -0.04 1.64 1.44 2d0uB1 LEU 32 HD13 0.10 -0.01 -0.07 -0.04 0.93 0.91 2d0uB1 LEU 32 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.82 2d0uB1 PRO 33 HA 0.08 0.07 0.49 -0.51 4.44 4.57 2d0uB1 PRO 33 HB2 0.25 -0.05 0.09 -0.04 2.28 2.53 2d0uB1 PRO 33 HB3 0.09 0.05 0.14 -0.04 2.02 2.25 2d0uB1 PRO 33 HG2 0.19 0.29 0.15 -0.04 2.03 2.62 2d0uB1 PRO 33 HG3 0.10 0.04 0.10 -0.04 2.03 2.23 2d0uB1 PRO 33 HD2 0.25 0.11 0.17 -0.04 3.68 4.16 2d0uB1 PRO 33 HD3 0.09 0.15 0.22 -0.04 3.65 4.07 2d0uB1 ASP 34 H 0.03 0.19 0.20 -0.55 8.40 8.27 2d0uB1 ASP 34 HA 0.01 0.09 0.35 -0.75 4.63 4.33 2d0uB1 ASP 34 HB2 -0.02 -0.01 0.13 -0.04 2.71 2.77 2d0uB1 ASP 34 HB3 -0.04 0.03 0.02 -0.04 2.70 2.67 2d0uB1 PHE 35 H 0.02 0.03 -0.56 -0.55 8.34 7.28 2d0uB1 PHE 35 HA -0.32 0.05 0.31 -0.75 4.62 3.90 2d0uB1 PHE 35 HB2 -0.47 -0.02 0.07 -0.04 3.15 2.68 2d0uB1 PHE 35 HB3 -0.69 0.04 -0.04 -0.04 3.06 2.33 2d0uB1 PHE 35 HD2 -1.28 0.02 -0.06 -0.04 7.28 5.91 2d0uB1 PHE 35 HE2 -0.29 0.03 0.07 -0.04 7.38 7.14 2d0uB1 PHE 35 HZ -0.12 -0.02 0.10 -0.04 7.32 7.23 2d0uB1 TYR 36 H -0.02 0.80 -0.50 -0.55 8.29 8.02 2d0uB1 TYR 36 HA -0.67 0.18 0.91 -0.75 4.56 4.23 2d0uB1 TYR 36 HB2 -0.07 0.07 -0.02 -0.04 3.06 3.00 2d0uB1 TYR 36 HB3 -0.28 -0.09 0.15 -0.04 2.98 2.71 2d0uB1 TYR 36 HD2 -1.22 0.02 -0.02 -0.04 7.15 5.89 2d0uB1 TYR 36 HE2 -0.15 0.06 -0.18 -0.04 6.85 6.54 2d0uB1 ASN 37 H -0.12 0.77 -0.04 -0.55 8.53 8.59 2d0uB1 ASN 37 HA 0.07 -0.00 0.33 -0.75 4.76 4.41 2d0uB1 ASN 37 HB2 -0.08 0.09 0.13 -0.04 2.88 2.99 2d0uB1 ASN 37 HB3 -0.00 -0.00 -0.02 -0.04 2.79 2.73 2d0uB1 ASN 37 HD21 -0.00 -0.03 0.05 -0.04 7.03 7.01 2d0uB1 ASN 37 HD22 -0.03 0.02 0.04 -0.04 7.74 7.72 2d0uB1 ASP 38 H -0.13 0.14 -0.36 -0.55 8.40 7.51 2d0uB1 ASP 38 HA 0.10 0.07 0.37 -0.75 4.63 4.42 2d0uB1 ASP 38 HB2 -0.10 0.00 0.07 -0.04 2.71 2.64 2d0uB1 ASP 38 HB3 0.11 0.06 -0.02 -0.04 2.70 2.81 2d0uB1 TRP 39 H 0.15 0.22 -0.20 -0.55 7.97 7.59 2d0uB1 TRP 39 HA 0.03 0.07 0.40 -0.75 4.62 4.37 2d0uB1 TRP 39 HB2 0.09 0.10 0.18 -0.04 3.23 3.55 2d0uB1 TRP 39 HB3 -0.02 -0.02 -0.05 -0.04 3.23 3.10 2d0uB1 TRP 39 HD1 0.03 -0.03 -0.10 -0.04 7.22 7.07 2d0uB1 TRP 39 HE1 0.05 0.10 0.06 -0.04 10.20 10.36 2d0uB1 TRP 39 HE3 -0.13 -0.03 -0.01 -0.04 7.59 7.39 2d0uB1 TRP 39 HZ2 0.15 0.07 0.01 -0.04 7.44 7.64 2d0uB1 TRP 39 HZ3 -0.33 -0.01 -0.05 -0.04 7.13 6.70 2d0uB1 TRP 39 HH2 0.13 -0.01 -0.15 -0.04 7.19 7.12 2d0uB1 MET 40 H 0.29 0.39 -0.04 -0.55 8.47 8.57 2d0uB1 MET 40 HA 0.17 0.01 0.30 -0.75 4.52 4.25 2d0uB1 MET 40 HB2 0.18 -0.02 0.04 -0.04 2.15 2.32 2d0uB1 MET 40 HB3 0.18 0.05 0.08 -0.04 2.03 2.30 2d0uB1 MET 40 HG2 0.13 -0.03 -0.01 -0.04 2.63 2.69 2d0uB1 MET 40 HG3 0.16 0.00 -0.12 -0.04 2.56 2.56 2d0uB1 MET 40 HE3 0.16 -0.05 -0.07 -0.04 2.10 2.10 2d0uB1 PHE 41 H 0.31 0.60 -0.17 -0.55 8.34 8.53 2d0uB1 PHE 41 HA 0.19 -0.02 0.29 -0.75 4.62 4.32 2d0uB1 PHE 41 HB2 0.09 -0.02 0.07 -0.04 3.15 3.25 2d0uB1 PHE 41 HB3 0.09 0.13 0.08 -0.04 3.06 3.32 2d0uB1 PHE 41 HD2 0.11 0.02 -0.08 -0.04 7.28 7.30 2d0uB1 PHE 41 HE2 -0.19 -0.01 -0.07 -0.04 7.38 7.07 2d0uB1 PHE 41 HZ -0.12 -0.02 -0.06 -0.04 7.32 7.08 2d0uB1 ILE 42 H 0.20 0.43 -0.22 -0.55 8.25 8.11 2d0uB1 ILE 42 HA -0.23 -0.02 0.35 -0.75 4.18 3.53 2d0uB1 ILE 42 HB 0.04 0.10 0.12 -0.04 1.89 2.10 2d0uB1 ILE 42 HG12 0.17 -0.08 -0.03 -0.04 1.49 1.51 2d0uB1 ILE 42 HG13 0.24 0.25 0.11 -0.04 1.21 1.77 2d0uB1 ILE 42 HG23 0.00 -0.03 -0.13 -0.04 0.93 0.74 2d0uB1 ILE 42 HD13 0.12 -0.01 -0.10 -0.04 0.88 0.85 2d0uB1 ALA 43 H 0.01 0.51 -0.06 -0.55 8.40 8.31 2d0uB1 ALA 43 HA -0.10 0.00 0.40 -0.75 4.34 3.89 2d0uB1 ALA 43 HB3 -0.29 0.00 0.07 -0.04 1.41 1.16 2d0uB1 LYS 44 H 0.08 0.86 -0.01 -0.55 8.42 8.80 2d0uB1 LYS 44 HA 0.03 0.04 0.41 -0.75 4.32 4.05 2d0uB1 LYS 44 HB2 -0.02 0.07 0.03 -0.04 1.87 1.92 2d0uB1 LYS 44 HB3 -0.29 -0.07 0.05 -0.04 1.79 1.44 2d0uB1 LYS 44 HG2 0.21 0.00 0.03 -0.04 1.46 1.66 2d0uB1 LYS 44 HG3 0.04 -0.08 -0.03 -0.04 1.46 1.35 2d0uB1 LYS 44 HD2 -0.15 -0.06 0.05 -0.04 1.69 1.50 2d0uB1 LYS 44 HD3 -0.17 0.06 0.07 -0.04 1.68 1.60 2d0uB1 LYS 44 HE2 -0.12 -0.00 0.01 -0.04 2.99 2.83 2d0uB1 LYS 44 HE3 -0.07 -0.07 0.01 -0.04 2.99 2.82 2d0uB1 HIS 45 H -0.14 0.43 -0.58 -0.55 8.41 7.58 2d0uB1 HIS 45 HA -0.09 0.13 0.95 -0.75 4.63 4.87 2d0uB1 HIS 45 HB2 -0.65 0.19 0.09 -0.04 3.26 2.86 2d0uB1 HIS 45 HB3 -0.22 -0.20 0.20 -0.04 3.20 2.93 2d0uB1 HIS 45 HD2 -0.03 -0.08 0.04 -0.04 6.97 6.85 2d0uB1 HIS 45 HE1 0.16 -0.04 -0.05 -0.04 7.75 7.78 2d0uB1 LEU 46 H -0.04 0.48 -0.07 -0.55 8.37 8.18 2d0uB1 LEU 46 HA -0.01 -0.06 0.44 -0.75 4.35 3.97 2d0uB1 LEU 46 HB2 -0.03 0.27 0.31 -0.04 1.64 2.15 2d0uB1 LEU 46 HB3 -0.02 0.13 0.18 -0.04 1.64 1.89 2d0uB1 LEU 46 HG 0.07 -0.05 0.07 -0.04 1.64 1.69 2d0uB1 LEU 46 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.85 2d0uB1 LEU 46 HD23 -0.04 0.03 -0.07 -0.04 0.89 0.77 2d0uB1 PRO 47 HA 0.01 0.22 0.56 -0.51 4.44 4.72 2d0uB1 PRO 47 HB2 0.01 0.02 -0.05 -0.04 2.28 2.23 2d0uB1 PRO 47 HB3 0.01 -0.26 0.01 -0.04 2.02 1.75 2d0uB1 PRO 47 HG2 -0.02 -0.01 -0.19 -0.04 2.03 1.77 2d0uB1 PRO 47 HG3 -0.02 0.00 -0.64 -0.04 2.03 1.33 2d0uB1 PRO 47 HD2 -0.03 0.06 -0.19 -0.04 3.68 3.48 2d0uB1 PRO 47 HD3 -0.03 0.26 0.05 -0.04 3.65 3.88 2d0uB1 ASP 48 H 0.03 0.26 -0.34 -0.55 8.40 7.80 2d0uB1 ASP 48 HA 0.04 0.06 0.63 -0.75 4.63 4.61 2d0uB1 ASP 48 HB2 0.07 0.15 0.18 -0.04 2.71 3.06 2d0uB1 ASP 48 HB3 0.04 -0.03 -0.00 -0.04 2.70 2.67 2d0uB1 LEU 49 H 0.01 0.76 0.14 -0.55 8.37 8.73 2d0uB1 LEU 49 HA 0.03 -0.01 0.34 -0.75 4.35 3.96 2d0uB1 LEU 49 HB2 0.00 0.12 0.09 -0.04 1.64 1.81 2d0uB1 LEU 49 HB3 0.03 -0.14 -0.08 -0.04 1.64 1.41 2d0uB1 LEU 49 HG -0.08 0.18 0.04 -0.04 1.64 1.74 2d0uB1 LEU 49 HD13 -0.15 0.03 -0.07 -0.04 0.93 0.71 2d0uB1 LEU 49 HD23 0.05 -0.02 -0.08 -0.04 0.89 0.80 2d0uB1 ILE 50 H 0.03 0.80 -0.12 -0.55 8.25 8.41 2d0uB1 ILE 50 HA 0.05 -0.11 0.41 -0.75 4.18 3.78 2d0uB1 ILE 50 HB 0.04 0.08 0.18 -0.04 1.89 2.15 2d0uB1 ILE 50 HG12 0.09 -0.10 0.01 -0.04 1.49 1.45 2d0uB1 ILE 50 HG13 0.05 0.10 0.14 -0.04 1.21 1.46 2d0uB1 ILE 50 HG23 0.11 -0.01 -0.20 -0.04 0.93 0.79 2d0uB1 ILE 50 HD13 0.05 0.07 -0.01 -0.04 0.88 0.94 2d0uB1 GLU 51 H 0.04 0.43 -0.08 -0.55 8.60 8.45 2d0uB1 GLU 51 HA 0.06 0.03 0.38 -0.75 4.29 4.00 2d0uB1 GLU 51 HB2 0.04 0.19 0.30 -0.04 2.09 2.58 2d0uB1 GLU 51 HB3 0.04 0.00 0.15 -0.04 1.99 2.15 2d0uB1 GLU 51 HG2 0.05 -0.00 0.07 -0.04 2.34 2.41 2d0uB1 GLU 51 HG3 0.06 -0.01 0.11 -0.04 2.34 2.45 2d0uB1 SER 52 H 0.04 0.61 -0.10 -0.55 8.46 8.46 2d0uB1 SER 52 HA 0.03 0.07 0.57 -0.75 4.49 4.41 2d0uB1 SER 52 HB2 0.03 -0.04 0.12 -0.04 3.95 4.01 2d0uB1 SER 52 HB3 0.03 -0.00 0.09 -0.04 3.93 4.00 2d0uB1 GLY 53 H 0.04 0.43 -0.58 -0.55 8.43 7.77 2d0uB1 GLY 53 HA2 0.03 0.05 0.40 -0.51 4.01 3.97 2d0uB1 GLY 53 HA3 0.03 0.03 0.40 -0.51 4.01 3.96 2d0uB1 GLN 54 H 0.03 0.52 0.04 -0.55 8.47 8.52 2d0uB1 GLN 54 HA 0.03 0.22 0.96 -0.75 4.36 4.81 2d0uB1 GLN 54 HB2 0.05 -0.02 -0.07 -0.04 2.15 2.07 2d0uB1 GLN 54 HB3 0.05 -0.04 0.08 -0.04 2.02 2.07 2d0uB1 GLN 54 HG2 0.03 0.18 -0.38 -0.04 2.40 2.20 2d0uB1 GLN 54 HG3 0.04 -0.02 -0.13 -0.04 2.39 2.25 2d0uB1 GLN 54 HE21 0.04 -0.03 -0.03 -0.04 6.97 6.91 2d0uB1 GLN 54 HE22 0.04 -0.00 -0.05 -0.04 7.69 7.64 2d0uB1 LEU 55 H 0.03 0.33 -0.09 -0.55 8.37 8.10 2d0uB1 LEU 55 HA 0.05 0.06 0.31 -0.75 4.35 4.02 2d0uB1 LEU 55 HB2 0.04 -0.00 -0.19 -0.04 1.64 1.44 2d0uB1 LEU 55 HB3 0.02 -0.01 0.01 -0.04 1.64 1.62 2d0uB1 LEU 55 HG 0.08 -0.02 -0.55 -0.04 1.64 1.10 2d0uB1 LEU 55 HD13 0.05 0.00 -0.04 -0.04 0.93 0.90 2d0uB1 LEU 55 HD23 0.08 0.05 -0.23 -0.04 0.89 0.75 2d0uB1 ARG 56 H -0.03 0.18 -0.11 -0.55 8.46 7.95 2d0uB1 ARG 56 HA 0.00 0.06 0.38 -0.75 4.34 4.03 2d0uB1 ARG 56 HB2 -0.10 -0.00 0.07 -0.04 1.90 1.82 2d0uB1 ARG 56 HB3 -0.14 0.03 -0.04 -0.04 1.80 1.61 2d0uB1 ARG 56 HG2 -0.98 0.03 0.08 -0.04 1.67 0.75 2d0uB1 ARG 56 HG3 -0.38 -0.01 0.10 -0.04 1.67 1.34 2d0uB1 ARG 56 HD2 -0.15 -0.05 0.05 -0.04 3.22 3.03 2d0uB1 ARG 56 HD3 -0.24 -0.03 0.02 -0.04 3.22 2.93 2d0uB1 GLU 57 H 0.02 0.13 -0.36 -0.55 8.60 7.85 2d0uB1 GLU 57 HA 0.04 0.02 0.30 -0.75 4.29 3.90 2d0uB1 GLU 57 HB2 0.03 -0.02 0.07 -0.04 2.09 2.13 2d0uB1 GLU 57 HB3 0.02 0.01 0.10 -0.04 1.99 2.08 2d0uB1 GLU 57 HG2 0.04 0.07 0.05 -0.04 2.34 2.46 2d0uB1 GLU 57 HG3 0.05 0.11 -0.61 -0.04 2.34 1.85 2d0uB1 ARG 58 H 0.07 0.51 -0.25 -0.55 8.46 8.24 2d0uB1 ARG 58 HA 0.08 -0.01 0.37 -0.75 4.34 4.02 2d0uB1 ARG 58 HB2 0.09 0.21 0.17 -0.04 1.90 2.33 2d0uB1 ARG 58 HB3 0.11 0.00 0.05 -0.04 1.80 1.92 2d0uB1 ARG 58 HG2 0.22 -0.04 -0.05 -0.04 1.67 1.76 2d0uB1 ARG 58 HG3 0.16 -0.03 -0.01 -0.04 1.67 1.74 2d0uB1 ARG 58 HD2 0.10 0.03 -0.02 -0.04 3.22 3.29 2d0uB1 ARG 58 HD3 0.19 -0.03 -0.05 -0.04 3.22 3.29 2d0uB1 VAL 59 H 0.12 0.58 0.00 -0.55 8.24 8.39 2d0uB1 VAL 59 HA 0.07 -0.00 0.41 -0.75 4.13 3.85 2d0uB1 VAL 59 HB 0.31 0.10 0.16 -0.04 2.12 2.65 2d0uB1 VAL 59 HG13 -0.20 -0.02 -0.13 -0.04 0.97 0.57 2d0uB1 VAL 59 HG23 0.14 0.02 -0.03 -0.04 0.95 1.04 2d0uB1 GLU 60 H 0.13 0.60 -0.14 -0.55 8.60 8.66 2d0uB1 GLU 60 HA 0.04 -0.07 0.36 -0.75 4.29 3.87 2d0uB1 GLU 60 HB2 0.07 0.15 0.10 -0.04 2.09 2.36 2d0uB1 GLU 60 HB3 0.06 -0.09 0.09 -0.04 1.99 2.01 2d0uB1 GLU 60 HG2 0.18 -0.10 0.05 -0.04 2.34 2.43 2d0uB1 GLU 60 HG3 0.26 0.31 0.14 -0.04 2.34 3.00 2d0uB1 LYS 61 H 0.06 0.34 -0.52 -0.55 8.42 7.75 2d0uB1 LYS 61 HA 0.03 0.07 0.69 -0.75 4.32 4.36 2d0uB1 LYS 61 HB2 0.05 0.09 0.07 -0.04 1.87 2.04 2d0uB1 LYS 61 HB3 0.03 -0.11 0.11 -0.04 1.79 1.78 2d0uB1 LYS 61 HG2 0.04 0.31 0.01 -0.04 1.46 1.78 2d0uB1 LYS 61 HG3 0.03 -0.10 -0.03 -0.04 1.46 1.32 2d0uB1 LYS 61 HD2 0.02 -0.07 -0.00 -0.04 1.69 1.59 2d0uB1 LYS 61 HD3 0.02 0.05 0.01 -0.04 1.68 1.72 2d0uB1 LYS 61 HE2 0.03 0.03 -0.11 -0.04 2.99 2.89 2d0uB1 LYS 61 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.90 2d0uB1 LEU 62 H 0.06 0.47 -0.26 -0.55 8.37 8.09 2d0uB1 LEU 62 HA 0.07 -0.06 0.42 -0.75 4.35 4.02 2d0uB1 LEU 62 HB2 0.07 0.17 0.08 -0.04 1.64 1.93 2d0uB1 LEU 62 HB3 0.15 0.04 -0.08 -0.04 1.64 1.72 2d0uB1 LEU 62 HG 0.11 0.16 0.09 -0.04 1.64 1.97 2d0uB1 LEU 62 HD13 0.09 -0.02 -0.01 -0.04 0.93 0.95 2d0uB1 LEU 62 HD23 0.23 -0.02 -0.06 -0.04 0.89 1.01 2d0uB1 ASN 63 H 0.04 0.06 0.19 -0.55 8.53 8.27 2d0uB1 ASN 63 HA 0.03 0.12 0.68 -0.75 4.76 4.84 2d0uB1 ASN 63 HB2 -0.04 -0.06 0.08 -0.04 2.88 2.81 2d0uB1 ASN 63 HB3 -0.01 0.02 -0.02 -0.04 2.79 2.74 2d0uB1 ASN 63 HD21 -0.03 0.00 0.01 -0.04 7.03 6.97 2d0uB1 ASN 63 HD22 -0.05 -0.04 0.01 -0.04 7.74 7.62 2d0uB1 MET 64 H 0.06 0.10 0.11 -0.55 8.47 8.19 2d0uB1 MET 64 HA 0.16 0.33 0.64 -0.75 4.52 4.90 2d0uB1 MET 64 HB2 0.07 -0.06 0.12 -0.04 2.15 2.25 2d0uB1 MET 64 HB3 0.08 -0.06 0.18 -0.04 2.03 2.18 2d0uB1 MET 64 HG2 0.14 0.02 -0.25 -0.04 2.63 2.50 2d0uB1 MET 64 HG3 0.13 0.12 0.05 -0.04 2.56 2.82 2d0uB1 MET 64 HE3 0.07 -0.02 -0.06 -0.04 2.10 2.05 2d0uB1 LEU 65 H 0.30 0.25 0.29 -0.55 8.37 8.66 2d0uB1 LEU 65 HA 0.13 0.08 0.73 -0.75 4.35 4.53 2d0uB1 LEU 65 HB2 -0.02 0.01 0.14 -0.04 1.64 1.74 2d0uB1 LEU 65 HB3 -0.06 0.05 0.01 -0.04 1.64 1.60 2d0uB1 LEU 65 HG -0.81 -0.02 0.07 -0.04 1.64 0.84 2d0uB1 LEU 65 HD13 -0.13 0.02 -0.17 -0.04 0.93 0.60 2d0uB1 LEU 65 HD23 -1.04 -0.02 0.11 -0.04 0.89 -0.10 2d0uB1 SER 66 H 0.36 0.09 0.18 -0.55 8.46 8.55 2d0uB1 SER 66 HA 0.18 0.18 0.65 -0.75 4.49 4.75 2d0uB1 SER 66 HB2 0.07 0.10 0.10 -0.04 3.95 4.18 2d0uB1 SER 66 HB3 -0.03 -0.03 0.09 -0.04 3.93 3.91 2d0uB1 ILE 67 H 0.14 0.20 0.16 -0.55 8.25 8.21 2d0uB1 ILE 67 HA 0.35 0.19 0.67 -0.75 4.18 4.64 2d0uB1 ILE 67 HB 0.14 0.05 0.11 -0.04 1.89 2.14 2d0uB1 ILE 67 HG12 0.10 -0.07 0.06 -0.04 1.49 1.54 2d0uB1 ILE 67 HG13 0.06 0.03 -0.27 -0.04 1.21 0.98 2d0uB1 ILE 67 HG23 0.29 0.04 -0.00 -0.04 0.93 1.22 2d0uB1 ILE 67 HD13 0.06 0.03 -0.15 -0.04 0.88 0.77 2d0uB1 ASP 68 H -0.06 0.03 -0.16 -0.55 8.40 7.67 2d0uB1 ASP 68 HA -0.07 0.17 0.30 -0.75 4.63 4.27 2d0uB1 ASP 68 HB2 -0.48 -0.02 -0.02 -0.04 2.71 2.15 2d0uB1 ASP 68 HB3 -0.23 0.05 0.03 -0.04 2.70 2.51 2d0uB1 HIS 69 H -0.10 0.13 -0.56 -0.55 8.41 7.34 2d0uB1 HIS 69 HA -0.04 0.15 0.56 -0.75 4.63 4.54 2d0uB1 HIS 69 HB2 -0.01 0.05 -0.04 -0.04 3.26 3.22 2d0uB1 HIS 69 HB3 -0.09 -0.05 0.13 -0.04 3.20 3.14 2d0uB1 HIS 69 HD2 -1.33 0.11 -0.03 -0.04 6.97 5.68 2d0uB1 HIS 69 HE1 -0.28 0.02 -0.04 -0.04 7.75 7.41 2d0uB1 LEU 70 H 0.09 0.57 -0.50 -0.55 8.37 7.98 2d0uB1 LEU 70 HA 0.07 -0.02 0.63 -0.75 4.35 4.28 2d0uB1 LEU 70 HB2 0.04 0.23 0.21 -0.04 1.64 2.08 2d0uB1 LEU 70 HB3 0.00 -0.03 -0.07 -0.04 1.64 1.50 2d0uB1 LEU 70 HG -0.03 -0.10 -0.08 -0.04 1.64 1.40 2d0uB1 LEU 70 HD13 0.03 0.00 0.03 -0.04 0.93 0.95 2d0uB1 LEU 70 HD23 -0.29 0.02 -0.06 -0.04 0.89 0.52 2d0uB1 THR 71 H 0.05 0.14 -0.05 -0.55 8.28 7.86 2d0uB1 THR 71 HA 0.02 0.21 0.45 -0.75 4.39 4.31 2d0uB1 THR 71 HB 0.02 -0.00 -0.04 -0.04 4.32 4.25 2d0uB1 THR 71 HG23 0.02 0.02 -0.04 -0.04 1.22 1.18 2d0uB1 ASP 72 H 0.02 -0.01 0.05 -0.55 8.40 7.90 2d0uB1 ASP 72 HA 0.03 0.31 0.89 -0.75 4.63 5.11 2d0uB1 ASP 72 HB2 0.03 -0.09 0.18 -0.04 2.71 2.78 2d0uB1 ASP 72 HB3 0.02 0.09 0.07 -0.04 2.70 2.84 2d0uB1 HIS 73 H 0.11 0.17 0.16 -0.55 8.41 8.30 2d0uB1 HIS 73 HA -0.01 0.20 0.40 -0.75 4.63 4.46 2d0uB1 HIS 73 HB2 -0.04 0.07 0.15 -0.04 3.26 3.40 2d0uB1 HIS 73 HB3 -0.06 -0.07 0.18 -0.04 3.20 3.20 2d0uB1 HIS 73 HD2 -0.10 -0.00 -0.05 -0.04 6.97 6.77 2d0uB1 HIS 73 HE1 0.01 0.10 0.01 -0.04 7.75 7.82 2d0uB1 LYS 74 H 0.03 0.12 0.03 -0.55 8.42 8.04 2d0uB1 LYS 74 HA -0.15 0.13 0.40 -0.75 4.32 3.95 2d0uB1 LYS 74 HB2 -0.03 -0.07 0.13 -0.04 1.87 1.85 2d0uB1 LYS 74 HB3 -0.06 0.00 0.05 -0.04 1.79 1.74 2d0uB1 LYS 74 HG2 -0.04 0.06 0.08 -0.04 1.46 1.52 2d0uB1 LYS 74 HG3 0.01 -0.07 0.10 -0.04 1.46 1.45 2d0uB1 LYS 74 HD2 -0.03 -0.10 0.05 -0.04 1.69 1.56 2d0uB1 LYS 74 HD3 -0.07 0.07 0.08 -0.04 1.68 1.72 2d0uB1 LYS 74 HE2 -0.03 0.25 -0.02 -0.04 2.99 3.15 2d0uB1 LYS 74 HE3 -0.00 -0.16 0.02 -0.04 2.99 2.80 2d0uB1 SER 75 H -0.03 0.05 -0.32 -0.55 8.46 7.61 2d0uB1 SER 75 HA -0.03 0.09 0.41 -0.75 4.49 4.20 2d0uB1 SER 75 HB2 -0.00 0.02 0.11 -0.04 3.95 4.04 2d0uB1 SER 75 HB3 -0.00 -0.05 0.10 -0.04 3.93 3.93 2d0uB1 GLN 76 H -0.07 0.36 -0.40 -0.55 8.47 7.80 2d0uB1 GLN 76 HA -0.04 0.00 0.46 -0.75 4.36 4.04 2d0uB1 GLN 76 HB2 -0.10 0.14 0.21 -0.04 2.15 2.36 2d0uB1 GLN 76 HB3 -0.04 -0.01 -0.02 -0.04 2.02 1.91 2d0uB1 GLN 76 HG2 0.01 -0.03 -0.01 -0.04 2.40 2.32 2d0uB1 GLN 76 HG3 -0.00 -0.04 -0.14 -0.04 2.39 2.17 2d0uB1 GLN 76 HE21 0.05 -0.06 -0.26 -0.04 6.97 6.66 2d0uB1 GLN 76 HE22 0.03 0.00 -0.66 -0.04 7.69 7.02 2d0uB1 ARG 77 H -0.21 0.47 -0.06 -0.55 8.46 8.11 2d0uB1 ARG 77 HA -0.12 0.06 0.45 -0.75 4.34 3.97 2d0uB1 ARG 77 HB2 -0.18 0.06 0.22 -0.04 1.90 1.96 2d0uB1 ARG 77 HB3 -0.11 0.01 0.03 -0.04 1.80 1.69 2d0uB1 ARG 77 HG2 -0.78 0.07 -0.04 -0.04 1.67 0.88 2d0uB1 ARG 77 HG3 -0.37 -0.04 -0.03 -0.04 1.67 1.19 2d0uB1 ARG 77 HD2 -0.12 -0.01 -0.02 -0.04 3.22 3.02 2d0uB1 ARG 77 HD3 -0.13 0.01 -0.03 -0.04 3.22 3.03 2d0uB1 LEU 78 H -0.08 0.65 0.01 -0.55 8.37 8.40 2d0uB1 LEU 78 HA -0.01 0.09 0.35 -0.75 4.35 4.02 2d0uB1 LEU 78 HB2 -0.03 0.04 0.11 -0.04 1.64 1.72 2d0uB1 LEU 78 HB3 -0.01 -0.02 -0.02 -0.04 1.64 1.55 2d0uB1 LEU 78 HG 0.02 0.50 -0.04 -0.04 1.64 2.07 2d0uB1 LEU 78 HD13 0.05 0.00 -0.59 -0.04 0.93 0.34 2d0uB1 LEU 78 HD23 0.17 -0.03 -0.11 -0.04 0.89 0.89 2d0uB1 ALA 79 H -0.04 0.53 -0.27 -0.55 8.40 8.07 2d0uB1 ALA 79 HA -0.01 -0.09 0.31 -0.75 4.34 3.80 2d0uB1 ALA 79 HB3 0.01 0.05 0.08 -0.04 1.41 1.51 2d0uB1 ARG 80 H -0.05 0.57 -0.27 -0.55 8.46 8.16 2d0uB1 ARG 80 HA 0.03 -0.03 0.33 -0.75 4.34 3.92 2d0uB1 ARG 80 HB2 -0.03 0.14 0.20 -0.04 1.90 2.17 2d0uB1 ARG 80 HB3 0.02 -0.07 -0.10 -0.04 1.80 1.60 2d0uB1 ARG 80 HG2 0.09 -0.06 -0.04 -0.04 1.67 1.61 2d0uB1 ARG 80 HG3 -0.00 0.07 -0.07 -0.04 1.67 1.63 2d0uB1 ARG 80 HD2 -0.01 0.02 -0.10 -0.04 3.22 3.09 2d0uB1 ARG 80 HD3 0.02 -0.05 -0.09 -0.04 3.22 3.06 2d0uB1 LEU 81 H -0.08 0.62 -0.27 -0.55 8.37 8.10 2d0uB1 LEU 81 HA -0.09 -0.08 0.37 -0.75 4.35 3.79 2d0uB1 LEU 81 HB2 -0.04 0.06 0.05 -0.04 1.64 1.66 2d0uB1 LEU 81 HB3 -0.09 0.21 0.19 -0.04 1.64 1.91 2d0uB1 LEU 81 HG -0.14 -0.06 -0.22 -0.04 1.64 1.19 2d0uB1 LEU 81 HD13 -0.07 -0.03 -0.24 -0.04 0.93 0.54 2d0uB1 LEU 81 HD23 0.14 -0.00 -0.14 -0.04 0.89 0.85 2d0uB1 VAL 82 H -0.26 0.66 -0.01 -0.55 8.24 8.08 2d0uB1 VAL 82 HA -0.69 -0.01 0.31 -0.75 4.13 2.98 2d0uB1 VAL 82 HB -0.20 0.08 0.11 -0.04 2.12 2.07 2d0uB1 VAL 82 HG13 -0.18 -0.04 -0.27 -0.04 0.97 0.44 2d0uB1 VAL 82 HG23 -0.32 0.02 -0.08 -0.04 0.95 0.53 2d0uB1 LEU 83 H -0.41 0.74 -0.05 -0.55 8.37 8.10 2d0uB1 LEU 83 HA -0.62 -0.03 0.34 -0.75 4.35 3.29 2d0uB1 LEU 83 HB2 -0.68 0.12 -0.00 -0.04 1.64 1.04 2d0uB1 LEU 83 HB3 -0.97 -0.04 -0.01 -0.04 1.64 0.58 2d0uB1 LEU 83 HG -0.71 0.16 0.03 -0.04 1.64 1.08 2d0uB1 LEU 83 HD13 -0.42 -0.01 -0.15 -0.04 0.93 0.32 2d0uB1 LEU 83 HD23 -1.91 -0.02 -0.03 -0.04 0.89 -1.12 2d0uB1 GLY 84 H -0.33 0.49 -0.53 -0.55 8.43 7.51 2d0uB1 GLY 84 HA2 -0.20 -0.03 0.31 -0.51 4.01 3.58 2d0uB1 GLY 84 HA3 -0.05 0.07 0.29 -0.51 4.01 3.82 2d0uB1 CYS 85 H -0.17 0.86 0.06 -0.55 8.50 8.70 2d0uB1 CYS 85 HA 0.28 -0.01 0.36 -0.75 4.58 4.46 2d0uB1 CYS 85 HB2 -0.30 0.09 0.10 -0.04 2.97 2.82 2d0uB1 CYS 85 HB3 -0.17 -0.03 -0.04 -0.04 2.97 2.68 2d0uB1 ILE 86 H -0.20 0.63 -0.25 -0.55 8.25 7.88 2d0uB1 ILE 86 HA -0.01 -0.01 0.39 -0.75 4.18 3.80 2d0uB1 ILE 86 HB -0.29 0.09 0.11 -0.04 1.89 1.76 2d0uB1 ILE 86 HG12 -0.11 -0.08 -0.08 -0.04 1.49 1.18 2d0uB1 ILE 86 HG13 -0.24 0.29 0.07 -0.04 1.21 1.29 2d0uB1 ILE 86 HG23 -0.10 -0.03 -0.13 -0.04 0.93 0.63 2d0uB1 ILE 86 HD13 -0.22 -0.03 -0.12 -0.04 0.88 0.47 2d0uB1 THR 87 H -0.19 0.70 -0.14 -0.55 8.28 8.10 2d0uB1 THR 87 HA -0.09 -0.07 0.33 -0.75 4.39 3.80 2d0uB1 THR 87 HB 0.05 0.12 0.16 -0.04 4.32 4.61 2d0uB1 THR 87 HG23 0.15 -0.01 -0.12 -0.04 1.22 1.20 2d0uB1 MET 88 H 0.19 0.50 -0.18 -0.55 8.47 8.44 2d0uB1 MET 88 HA 0.28 0.04 0.45 -0.75 4.52 4.53 2d0uB1 MET 88 HB2 0.43 0.03 0.19 -0.04 2.15 2.75 2d0uB1 MET 88 HB3 0.32 0.13 0.12 -0.04 2.03 2.56 2d0uB1 MET 88 HG2 0.29 0.16 0.09 -0.04 2.63 3.13 2d0uB1 MET 88 HG3 0.33 -0.06 0.04 -0.04 2.56 2.83 2d0uB1 MET 88 HE3 0.22 0.01 -0.07 -0.04 2.10 2.22 2d0uB1 ALA 89 H 0.29 0.60 -0.02 -0.55 8.40 8.72 2d0uB1 ALA 89 HA 0.41 0.04 0.37 -0.75 4.34 4.40 2d0uB1 ALA 89 HB3 0.18 -0.00 0.12 -0.04 1.41 1.67 2d0uB1 TYR 90 H 0.17 0.70 -0.18 -0.55 8.29 8.42 2d0uB1 TYR 90 HA -0.01 -0.11 0.39 -0.75 4.56 4.07 2d0uB1 TYR 90 HB2 -0.06 -0.01 0.06 -0.04 3.06 3.01 2d0uB1 TYR 90 HB3 -0.12 0.11 0.15 -0.04 2.98 3.08 2d0uB1 TYR 90 HD2 -0.13 0.03 -0.17 -0.04 7.15 6.84 2d0uB1 TYR 90 HE2 -0.09 0.07 0.05 -0.04 6.85 6.84 2d0uB1 VAL 91 H -0.04 0.70 0.05 -0.55 8.24 8.39 2d0uB1 VAL 91 HA -0.27 -0.05 0.51 -0.75 4.13 3.57 2d0uB1 VAL 91 HB -0.62 0.13 0.21 -0.04 2.12 1.81 2d0uB1 VAL 91 HG13 -1.60 0.01 -0.15 -0.04 0.97 -0.81 2d0uB1 VAL 91 HG23 -0.74 -0.00 0.00 -0.04 0.95 0.17 2d0uB1 TRP 92 H -0.14 0.63 -0.00 -0.55 7.97 7.91 2d0uB1 TRP 92 HA -0.09 0.05 0.56 -0.75 4.62 4.39 2d0uB1 TRP 92 HB2 -0.25 0.09 -0.02 -0.04 3.23 3.01 2d0uB1 TRP 92 HB3 -0.37 -0.14 -0.00 -0.04 3.23 2.68 2d0uB1 TRP 92 HD1 -0.01 -0.04 0.07 -0.04 7.22 7.19 2d0uB1 TRP 92 HE1 0.19 0.30 0.04 -0.04 10.20 10.69 2d0uB1 TRP 92 HE3 -0.07 -0.05 -0.13 -0.04 7.59 7.30 2d0uB1 TRP 92 HZ2 0.33 0.11 -0.40 -0.04 7.44 7.44 2d0uB1 TRP 92 HZ3 0.01 -0.07 -0.16 -0.04 7.13 6.88 2d0uB1 TRP 92 HH2 0.17 -0.07 -0.16 -0.04 7.19 7.10 2d0uB1 GLY 93 H 0.08 0.54 -0.16 -0.55 8.43 8.34 2d0uB1 GLY 93 HA2 0.04 0.02 0.40 -0.51 4.01 3.97 2d0uB1 GLY 93 HA3 0.02 -0.02 0.50 -0.51 4.01 4.00 2d0uB1 LYS 94 H 0.04 0.11 0.26 -0.55 8.42 8.28 2d0uB1 LYS 94 HA 0.10 0.08 0.46 -0.75 4.32 4.20 2d0uB1 LYS 94 HB2 0.10 -0.07 0.11 -0.04 1.87 1.97 2d0uB1 LYS 94 HB3 0.05 0.02 0.12 -0.04 1.79 1.94 2d0uB1 LYS 94 HG2 0.08 0.05 -0.02 -0.04 1.46 1.53 2d0uB1 LYS 94 HG3 0.06 -0.06 0.11 -0.04 1.46 1.53 2d0uB1 LYS 94 HD2 0.13 -0.06 0.06 -0.04 1.69 1.78 2d0uB1 LYS 94 HD3 0.13 -0.01 0.06 -0.04 1.68 1.83 2d0uB1 LYS 94 HE2 0.06 0.19 0.08 -0.04 2.99 3.28 2d0uB1 LYS 94 HE3 0.05 -0.07 0.08 -0.04 2.99 3.01 2d0uB1 GLY 95 H -0.05 0.41 -0.44 -0.55 8.43 7.81 2d0uB1 GLY 95 HA2 -0.21 0.12 0.26 -0.51 4.01 3.67 2d0uB1 GLY 95 HA3 -0.47 0.06 0.33 -0.51 4.01 3.41 2d0uB1 HIS 96 H -0.03 -0.03 0.04 -0.55 8.41 7.85 2d0uB1 HIS 96 HA -0.06 0.31 0.94 -0.75 4.63 5.06 2d0uB1 HIS 96 HB2 -0.01 -0.10 0.01 -0.04 3.26 3.12 2d0uB1 HIS 96 HB3 -0.01 -0.01 0.13 -0.04 3.20 3.26 2d0uB1 HIS 96 HD2 0.01 -0.08 -0.05 -0.04 6.97 6.81 2d0uB1 HIS 96 HE1 -0.00 -0.04 0.01 -0.04 7.75 7.68 2d0uB1 GLY 97 H 0.03 0.09 0.03 -0.55 8.43 8.03 2d0uB1 GLY 97 HA2 0.03 0.05 0.28 -0.51 4.01 3.86 2d0uB1 GLY 97 HA3 0.04 0.20 0.82 -0.51 4.01 4.57 2d0uB1 ASP 98 H 0.06 -0.00 0.04 -0.55 8.40 7.95 2d0uB1 ASP 98 HA 0.03 0.10 0.59 -0.75 4.63 4.59 2d0uB1 ASP 98 HB2 0.03 -0.01 0.10 -0.04 2.71 2.79 2d0uB1 ASP 98 HB3 0.03 -0.08 0.22 -0.04 2.70 2.83 2d0uB1 VAL 99 H 0.02 0.21 0.27 -0.55 8.24 8.19 2d0uB1 VAL 99 HA -0.02 0.41 1.12 -0.75 4.13 4.88 2d0uB1 VAL 99 HB 0.24 -0.02 -0.12 -0.04 2.12 2.18 2d0uB1 VAL 99 HG13 0.10 0.03 0.06 -0.04 0.97 1.12 2d0uB1 VAL 99 HG23 -0.22 -0.02 -0.28 -0.04 0.95 0.39 2d0uB1 ARG 100 H -0.20 0.62 0.37 -0.55 8.46 8.70 2d0uB1 ARG 100 HA -0.10 0.04 0.86 -0.75 4.34 4.40 2d0uB1 ARG 100 HB2 -0.13 0.09 0.13 -0.04 1.90 1.95 2d0uB1 ARG 100 HB3 0.01 -0.07 0.08 -0.04 1.80 1.79 2d0uB1 ARG 100 HG2 -0.29 0.11 0.03 -0.04 1.67 1.48 2d0uB1 ARG 100 HG3 -0.44 -0.04 0.04 -0.04 1.67 1.20 2d0uB1 ARG 100 HD2 -0.07 -0.05 0.06 -0.04 3.22 3.12 2d0uB1 ARG 100 HD3 -0.09 0.08 -0.03 -0.04 3.22 3.13 2d0uB1 LYS 101 H -0.09 0.11 0.22 -0.55 8.42 8.11 2d0uB1 LYS 101 HA -0.22 0.24 0.74 -0.75 4.32 4.33 2d0uB1 LYS 101 HB2 -0.06 -0.05 0.11 -0.04 1.87 1.83 2d0uB1 LYS 101 HB3 -0.08 -0.00 0.17 -0.04 1.79 1.83 2d0uB1 LYS 101 HG2 -0.07 0.10 0.02 -0.04 1.46 1.46 2d0uB1 LYS 101 HG3 -0.06 0.05 -0.00 -0.04 1.46 1.41 2d0uB1 LYS 101 HD2 -0.02 -0.04 0.04 -0.04 1.69 1.62 2d0uB1 LYS 101 HD3 -0.03 -0.04 0.02 -0.04 1.68 1.60 2d0uB1 LYS 101 HE2 -0.00 0.12 0.02 -0.04 2.99 3.08 2d0uB1 LYS 101 HE3 -0.01 0.03 0.04 -0.04 2.99 3.01 2d0uB1 VAL 102 H -0.08 0.10 -0.08 -0.55 8.24 7.64 2d0uB1 VAL 102 HA -0.15 0.20 1.11 -0.75 4.13 4.54 2d0uB1 VAL 102 HB -0.03 -0.04 0.08 -0.04 2.12 2.10 2d0uB1 VAL 102 HG13 -0.04 -0.01 -0.21 -0.04 0.97 0.67 2d0uB1 VAL 102 HG23 -0.04 -0.01 -0.14 -0.04 0.95 0.73 2d0uB1 LEU 103 H -0.25 0.61 0.25 -0.55 8.37 8.44 2d0uB1 LEU 103 HA -0.42 0.19 0.75 -0.75 4.35 4.11 2d0uB1 LEU 103 HB2 -0.48 0.05 -0.00 -0.04 1.64 1.17 2d0uB1 LEU 103 HB3 -0.37 -0.06 0.16 -0.04 1.64 1.33 2d0uB1 LEU 103 HG -0.30 -0.02 -0.17 -0.04 1.64 1.11 2d0uB1 LEU 103 HD13 -0.48 0.02 -0.00 -0.04 0.93 0.42 2d0uB1 LEU 103 HD23 -0.14 0.00 -0.09 -0.04 0.89 0.62 2d0uB1 PRO 104 HA -0.09 0.00 0.40 -0.51 4.44 4.25 2d0uB1 PRO 104 HB2 -0.21 -0.05 0.04 -0.04 2.28 2.02 2d0uB1 PRO 104 HB3 -0.08 0.09 0.06 -0.04 2.02 2.04 2d0uB1 PRO 104 HG2 -0.36 0.05 0.02 -0.04 2.03 1.70 2d0uB1 PRO 104 HG3 -0.08 0.07 0.09 -0.04 2.03 2.06 2d0uB1 PRO 104 HD2 -0.93 0.07 0.18 -0.04 3.68 2.97 2d0uB1 PRO 104 HD3 -0.61 0.40 0.35 -0.04 3.65 3.75 2d0uB1 ARG 105 H -0.03 0.15 0.17 -0.55 8.46 8.20 2d0uB1 ARG 105 HA 0.00 0.34 0.44 -0.75 4.34 4.36 2d0uB1 ARG 105 HB2 0.03 0.08 0.02 -0.04 1.90 1.98 2d0uB1 ARG 105 HB3 0.01 -0.07 -0.01 -0.04 1.80 1.70 2d0uB1 ARG 105 HG2 0.01 -0.11 0.02 -0.04 1.67 1.55 2d0uB1 ARG 105 HG3 0.03 0.02 -0.21 -0.04 1.67 1.47 2d0uB1 ARG 105 HD2 0.01 -0.01 0.00 -0.04 3.22 3.18 2d0uB1 ARG 105 HD3 0.02 0.02 -0.02 -0.04 3.22 3.19 2d0uB1 ASN 106 H -0.01 0.10 -0.33 -0.55 8.53 7.75 2d0uB1 ASN 106 HA 0.06 0.04 0.36 -0.75 4.76 4.47 2d0uB1 ASN 106 HB2 0.02 0.05 -0.11 -0.04 2.88 2.79 2d0uB1 ASN 106 HB3 0.07 0.02 -0.42 -0.04 2.79 2.43 2d0uB1 ASN 106 HD21 0.02 -0.03 0.02 -0.04 7.03 7.00 2d0uB1 ASN 106 HD22 0.01 -0.03 0.00 -0.04 7.74 7.68 2d0uB1 ILE 107 H -0.05 0.35 -0.39 -0.55 8.25 7.60 2d0uB1 ILE 107 HA -0.05 0.14 0.83 -0.75 4.18 4.35 2d0uB1 ILE 107 HB -0.13 -0.00 -0.09 -0.04 1.89 1.62 2d0uB1 ILE 107 HG12 -0.28 0.01 0.02 -0.04 1.49 1.20 2d0uB1 ILE 107 HG13 -0.25 -0.00 -0.05 -0.04 1.21 0.87 2d0uB1 ILE 107 HG23 -0.25 0.03 -0.14 -0.04 0.93 0.53 2d0uB1 ILE 107 HD13 -0.45 -0.02 -0.04 -0.04 0.88 0.33 2d0uB1 ALA 108 H -0.08 0.71 0.07 -0.55 8.40 8.55 2d0uB1 ALA 108 HA 0.05 0.01 0.26 -0.75 4.34 3.91 2d0uB1 ALA 108 HB3 -0.00 0.01 -0.11 -0.04 1.41 1.27 2d0uB1 VAL 109 H 0.02 0.46 -0.25 -0.55 8.24 7.91 2d0uB1 VAL 109 HA -0.02 0.04 0.33 -0.75 4.13 3.73 2d0uB1 VAL 109 HB 0.08 0.12 0.10 -0.04 2.12 2.37 2d0uB1 VAL 109 HG13 0.12 -0.03 -0.18 -0.04 0.97 0.84 2d0uB1 VAL 109 HG23 0.10 0.02 -0.02 -0.04 0.95 1.00 2d0uB1 PRO 110 HA 0.13 -0.05 0.36 -0.51 4.44 4.37 2d0uB1 PRO 110 HB2 0.14 0.03 0.00 -0.04 2.28 2.41 2d0uB1 PRO 110 HB3 0.47 -0.01 0.03 -0.04 2.02 2.48 2d0uB1 PRO 110 HG2 0.37 0.09 0.14 -0.04 2.03 2.59 2d0uB1 PRO 110 HG3 0.26 0.10 0.08 -0.04 2.03 2.43 2d0uB1 PRO 110 HD2 0.05 0.33 -0.39 -0.04 3.68 3.63 2d0uB1 PRO 110 HD3 0.10 0.10 -0.12 -0.04 3.65 3.69 2d0uB1 TYR 111 H 0.02 0.56 -0.35 -0.55 8.29 7.97 2d0uB1 TYR 111 HA -0.19 -0.03 0.32 -0.75 4.56 3.91 2d0uB1 TYR 111 HB2 -0.22 0.06 0.01 -0.04 3.06 2.87 2d0uB1 TYR 111 HB3 -0.13 0.10 0.03 -0.04 2.98 2.94 2d0uB1 TYR 111 HD2 -0.06 -0.02 -0.08 -0.04 7.15 6.95 2d0uB1 TYR 111 HE2 0.04 0.07 -0.24 -0.04 6.85 6.68 2d0uB1 CYS 112 H -0.30 0.66 -0.08 -0.55 8.50 8.23 2d0uB1 CYS 112 HA -0.68 0.02 0.44 -0.75 4.58 3.61 2d0uB1 CYS 112 HB2 -1.57 0.12 0.16 -0.04 2.97 1.64 2d0uB1 CYS 112 HB3 -2.69 -0.07 0.04 -0.04 2.97 0.21 2d0uB1 GLN 113 H -0.24 0.56 -0.22 -0.55 8.47 8.03 2d0uB1 GLN 113 HA -0.02 0.04 0.51 -0.75 4.36 4.14 2d0uB1 GLN 113 HB2 0.03 0.05 0.12 -0.04 2.15 2.31 2d0uB1 GLN 113 HB3 0.05 -0.08 0.03 -0.04 2.02 1.98 2d0uB1 GLN 113 HG2 0.25 -0.03 -0.02 -0.04 2.40 2.57 2d0uB1 GLN 113 HG3 0.03 0.40 -0.03 -0.04 2.39 2.75 2d0uB1 GLN 113 HE21 0.08 -0.05 -0.05 -0.04 6.97 6.92 2d0uB1 GLN 113 HE22 0.14 0.04 -0.04 -0.04 7.69 7.80 2d0uB1 LEU 114 H -0.05 0.73 0.01 -0.55 8.37 8.51 2d0uB1 LEU 114 HA 0.01 -0.01 0.41 -0.75 4.35 4.00 2d0uB1 LEU 114 HB2 0.06 -0.04 0.09 -0.04 1.64 1.70 2d0uB1 LEU 114 HB3 0.01 0.13 0.11 -0.04 1.64 1.85 2d0uB1 LEU 114 HG -0.00 0.02 -0.18 -0.04 1.64 1.44 2d0uB1 LEU 114 HD13 0.02 -0.03 0.05 -0.04 0.93 0.93 2d0uB1 LEU 114 HD23 0.03 0.03 -0.09 -0.04 0.89 0.81 2d0uB1 SER 115 H -0.20 0.58 -0.20 -0.55 8.46 8.09 2d0uB1 SER 115 HA -0.13 -0.02 0.32 -0.75 4.49 3.91 2d0uB1 SER 115 HB2 -0.37 -0.01 0.14 -0.04 3.95 3.67 2d0uB1 SER 115 HB3 -0.25 0.36 -0.08 -0.04 3.93 3.92 2d0uB1 LYS 116 H -0.14 0.55 -0.14 -0.55 8.42 8.14 2d0uB1 LYS 116 HA 0.01 0.00 0.38 -0.75 4.32 3.96 2d0uB1 LYS 116 HB2 0.01 0.24 0.24 -0.04 1.87 2.33 2d0uB1 LYS 116 HB3 0.04 0.03 0.10 -0.04 1.79 1.92 2d0uB1 LYS 116 HG2 0.11 -0.02 0.07 -0.04 1.46 1.57 2d0uB1 LYS 116 HG3 0.19 -0.03 0.04 -0.04 1.46 1.62 2d0uB1 LYS 116 HD2 0.06 0.01 -0.07 -0.04 1.69 1.65 2d0uB1 LYS 116 HD3 0.06 -0.00 -0.06 -0.04 1.68 1.63 2d0uB1 LYS 116 HE2 0.06 -0.03 -0.01 -0.04 2.99 2.96 2d0uB1 LYS 116 HE3 0.10 -0.01 0.00 -0.04 2.99 3.05 2d0uB1 LYS 117 H -0.01 0.48 -0.33 -0.55 8.42 7.99 2d0uB1 LYS 117 HA 0.02 -0.03 0.38 -0.75 4.32 3.94 2d0uB1 LYS 117 HB2 0.02 0.01 0.12 -0.04 1.87 1.97 2d0uB1 LYS 117 HB3 0.01 0.16 0.15 -0.04 1.79 2.07 2d0uB1 LYS 117 HG2 0.04 -0.01 -0.13 -0.04 1.46 1.31 2d0uB1 LYS 117 HG3 0.03 -0.06 0.06 -0.04 1.46 1.45 2d0uB1 LYS 117 HD2 0.02 -0.05 -0.02 -0.04 1.69 1.60 2d0uB1 LYS 117 HD3 0.03 0.01 -0.02 -0.04 1.68 1.65 2d0uB1 LYS 117 HE2 0.03 -0.00 -0.03 -0.04 2.99 2.95 2d0uB1 LYS 117 HE3 0.02 -0.05 -0.01 -0.04 2.99 2.92 2d0uB1 LEU 118 H -0.01 0.49 -0.17 -0.55 8.37 8.13 2d0uB1 LEU 118 HA 0.06 0.05 0.71 -0.75 4.35 4.42 2d0uB1 LEU 118 HB2 -0.00 0.09 0.07 -0.04 1.64 1.76 2d0uB1 LEU 118 HB3 0.05 -0.09 0.08 -0.04 1.64 1.64 2d0uB1 LEU 118 HG 0.02 0.07 -0.07 -0.04 1.64 1.62 2d0uB1 LEU 118 HD13 -0.03 -0.04 -0.16 -0.04 0.93 0.66 2d0uB1 LEU 118 HD23 0.16 -0.01 -0.04 -0.04 0.89 0.96 2d0uB1 GLU 119 H -0.00 0.36 -0.40 -0.55 8.60 8.01 2d0uB1 GLU 119 HA -0.00 0.02 0.31 -0.75 4.29 3.86 2d0uB1 GLU 119 HB2 0.01 0.13 0.08 -0.04 2.09 2.26 2d0uB1 GLU 119 HB3 0.00 -0.06 0.26 -0.04 1.99 2.15 2d0uB1 GLU 119 HG2 0.01 0.04 0.04 -0.04 2.34 2.39 2d0uB1 GLU 119 HG3 0.01 0.06 -0.22 -0.04 2.34 2.16 2d0uB1 LEU 120 H -0.05 0.47 -0.04 -0.55 8.37 8.20 2d0uB1 LEU 120 HA -0.07 0.29 0.79 -0.75 4.35 4.59 2d0uB1 LEU 120 HB2 -0.05 -0.10 -0.08 -0.04 1.64 1.37 2d0uB1 LEU 120 HB3 -0.04 0.05 -0.03 -0.04 1.64 1.57 2d0uB1 LEU 120 HG 0.01 0.16 -0.47 -0.04 1.64 1.29 2d0uB1 LEU 120 HD13 0.03 -0.06 -0.12 -0.04 0.93 0.73 2d0uB1 LEU 120 HD23 0.03 -0.00 -0.32 -0.04 0.89 0.55 2d0uB1 PRO 121 HA -0.34 0.08 0.39 -0.51 4.44 4.06 2d0uB1 PRO 121 HB2 -0.86 0.00 -0.11 -0.04 2.28 1.27 2d0uB1 PRO 121 HB3 -0.33 0.02 0.02 -0.04 2.02 1.69 2d0uB1 PRO 121 HG2 -0.11 0.01 -0.04 -0.04 2.03 1.85 2d0uB1 PRO 121 HG3 -0.60 0.00 -0.03 -0.04 2.03 1.36 2d0uB1 PRO 121 HD2 -0.11 0.07 0.20 -0.04 3.68 3.79 2d0uB1 PRO 121 HD3 -0.27 0.32 0.14 -0.04 3.65 3.80 2d0uB1 PRO 122 HA -0.82 0.11 0.42 -0.51 4.44 3.65 2d0uB1 PRO 122 HB2 -0.29 -0.02 0.08 -0.04 2.28 2.01 2d0uB1 PRO 122 HB3 -0.62 0.02 0.02 -0.04 2.02 1.40 2d0uB1 PRO 122 HG2 -0.51 0.03 0.04 -0.04 2.03 1.54 2d0uB1 PRO 122 HG3 -0.33 0.00 0.05 -0.04 2.03 1.71 2d0uB1 PRO 122 HD2 -1.66 0.08 0.06 -0.04 3.68 2.12 2d0uB1 PRO 122 HD3 -0.28 0.14 0.14 -0.04 3.65 3.61 2d0uB1 ILE 123 H -0.10 0.65 0.00 -0.55 8.25 8.25 2d0uB1 ILE 123 HA 0.41 0.05 0.41 -0.75 4.18 4.30 2d0uB1 ILE 123 HB 0.07 0.07 -0.36 -0.04 1.89 1.62 2d0uB1 ILE 123 HG12 -0.09 0.12 -0.17 -0.04 1.49 1.31 2d0uB1 ILE 123 HG13 -0.11 -0.04 0.01 -0.04 1.21 1.03 2d0uB1 ILE 123 HG23 -0.01 0.01 -0.43 -0.04 0.93 0.45 2d0uB1 ILE 123 HD13 -0.99 0.04 -0.31 -0.04 0.88 -0.42 2d0uB1 LEU 124 H 0.21 0.17 0.04 -0.55 8.37 8.24 2d0uB1 LEU 124 HA 0.15 -0.01 0.38 -0.75 4.35 4.12 2d0uB1 LEU 124 HB2 0.22 0.08 0.00 -0.04 1.64 1.90 2d0uB1 LEU 124 HB3 0.19 0.04 0.06 -0.04 1.64 1.89 2d0uB1 LEU 124 HG 0.16 -0.06 -0.23 -0.04 1.64 1.47 2d0uB1 LEU 124 HD13 0.06 -0.03 -0.03 -0.04 0.93 0.88 2d0uB1 LEU 124 HD23 0.41 0.01 -0.11 -0.04 0.89 1.16 2d0uB1 VAL 125 H 0.10 0.10 0.24 -0.55 8.24 8.12 2d0uB1 VAL 125 HA 0.12 0.24 0.88 -0.75 4.13 4.62 2d0uB1 VAL 125 HB 0.11 0.21 0.05 -0.04 2.12 2.44 2d0uB1 VAL 125 HG13 0.12 -0.09 -0.07 -0.04 0.97 0.89 2d0uB1 VAL 125 HG23 0.24 0.04 0.06 -0.04 0.95 1.25 2d0uB1 TYR 126 H 0.22 0.29 0.17 -0.55 8.29 8.42 2d0uB1 TYR 126 HA 0.06 0.04 0.30 -0.75 4.56 4.20 2d0uB1 TYR 126 HB2 0.05 0.06 0.05 -0.04 3.06 3.18 2d0uB1 TYR 126 HB3 0.04 0.10 0.07 -0.04 2.98 3.15 2d0uB1 TYR 126 HD2 0.05 0.04 -0.24 -0.04 7.15 6.96 2d0uB1 TYR 126 HE2 -0.02 0.00 -0.05 -0.04 6.85 6.74 2d0uB1 ALA 127 H 0.21 0.29 -0.12 -0.55 8.40 8.23 2d0uB1 ALA 127 HA 0.06 -0.04 0.37 -0.75 4.34 3.99 2d0uB1 ALA 127 HB3 0.13 0.06 0.09 -0.04 1.41 1.64 2d0uB1 ASP 128 H 0.03 0.49 -0.79 -0.55 8.40 7.58 2d0uB1 ASP 128 HA -0.01 0.16 0.69 -0.75 4.63 4.72 2d0uB1 ASP 128 HB2 0.02 0.03 0.23 -0.04 2.71 2.95 2d0uB1 ASP 128 HB3 -0.02 -0.00 -0.06 -0.04 2.70 2.59 2d0uB1 CYS 129 H -0.08 0.37 0.09 -0.55 8.50 8.33 2d0uB1 CYS 129 HA -0.34 0.11 0.46 -0.75 4.58 4.06 2d0uB1 CYS 129 HB2 -1.24 0.00 0.11 -0.04 2.97 1.80 2d0uB1 CYS 129 HB3 -0.15 0.01 0.03 -0.04 2.97 2.81 2d0uB1 VAL 130 H -0.27 0.31 -0.48 -0.55 8.24 7.25 2d0uB1 VAL 130 HA -0.25 0.25 0.94 -0.75 4.13 4.32 2d0uB1 VAL 130 HB -1.01 -0.06 0.09 -0.04 2.12 1.09 2d0uB1 VAL 130 HG13 -0.33 0.04 -0.15 -0.04 0.97 0.49 2d0uB1 VAL 130 HG23 -0.25 -0.02 -0.15 -0.04 0.95 0.48 2d0uB1 LEU 131 H -0.33 0.23 0.02 -0.55 8.37 7.75 2d0uB1 LEU 131 HA 0.01 0.01 0.33 -0.75 4.35 3.94 2d0uB1 LEU 131 HB2 0.04 0.23 0.22 -0.04 1.64 2.09 2d0uB1 LEU 131 HB3 0.15 0.02 0.13 -0.04 1.64 1.91 2d0uB1 LEU 131 HG -0.19 -0.06 -0.08 -0.04 1.64 1.26 2d0uB1 LEU 131 HD13 0.26 0.05 0.02 -0.04 0.93 1.23 2d0uB1 LEU 131 HD23 0.08 -0.02 -0.13 -0.04 0.89 0.78 2d0uB1 ALA 132 H 0.03 0.18 -0.38 -0.55 8.40 7.68 2d0uB1 ALA 132 HA 0.13 0.20 1.04 -0.75 4.34 4.95 2d0uB1 ALA 132 HB3 0.00 0.00 0.11 -0.04 1.41 1.48 2d0uB1 ASN 133 H 0.11 0.21 -0.45 -0.55 8.53 7.86 2d0uB1 ASN 133 HA 0.01 0.16 0.82 -0.75 4.76 4.99 2d0uB1 ASN 133 HB2 -0.12 0.13 0.05 -0.04 2.88 2.91 2d0uB1 ASN 133 HB3 -0.16 0.17 -0.14 -0.04 2.79 2.63 2d0uB1 ASN 133 HD21 0.03 0.14 0.17 -0.04 7.03 7.33 2d0uB1 ASN 133 HD22 -0.57 0.31 0.20 -0.04 7.74 7.64 2d0uB1 TRP 134 H -0.22 0.41 -0.19 -0.55 7.97 7.42 2d0uB1 TRP 134 HA -0.08 0.14 0.67 -0.75 4.62 4.60 2d0uB1 TRP 134 HB2 -0.06 -0.06 0.01 -0.04 3.23 3.08 2d0uB1 TRP 134 HB3 -0.06 0.07 -0.29 -0.04 3.23 2.91 2d0uB1 TRP 134 HD1 -0.07 -0.02 -0.49 -0.04 7.22 6.61 2d0uB1 TRP 134 HE1 -0.02 0.30 0.11 -0.04 10.20 10.55 2d0uB1 TRP 134 HE3 -0.05 0.02 -0.30 -0.04 7.59 7.22 2d0uB1 TRP 134 HZ2 -0.01 0.24 -0.01 -0.04 7.44 7.62 2d0uB1 TRP 134 HZ3 -0.03 -0.02 -0.13 -0.04 7.13 6.91 2d0uB1 TRP 134 HH2 -0.01 -0.14 -0.02 -0.04 7.19 6.98 2d0uB1 LYS 135 H 0.19 0.45 0.30 -0.55 8.42 8.81 2d0uB1 LYS 135 HA -0.35 0.07 0.55 -0.75 4.32 3.83 2d0uB1 LYS 135 HB2 -0.14 0.02 -0.00 -0.04 1.87 1.71 2d0uB1 LYS 135 HB3 -0.21 0.10 -0.24 -0.04 1.79 1.40 2d0uB1 LYS 135 HG2 -0.08 0.11 -0.28 -0.04 1.46 1.16 2d0uB1 LYS 135 HG3 -0.05 -0.08 -0.37 -0.04 1.46 0.92 2d0uB1 LYS 135 HD2 -0.13 -0.01 -0.17 -0.04 1.69 1.34 2d0uB1 LYS 135 HD3 -0.11 0.01 -0.21 -0.04 1.68 1.33 2d0uB1 LYS 135 HE2 -0.06 -0.04 -0.27 -0.04 2.99 2.57 2d0uB1 LYS 135 HE3 -0.08 0.08 -0.15 -0.04 2.99 2.79 2d0uB1 LYS 136 H -0.03 0.15 0.12 -0.55 8.42 8.11 2d0uB1 LYS 136 HA 0.08 0.30 1.19 -0.75 4.32 5.14 2d0uB1 LYS 136 HB2 0.07 0.13 0.07 -0.04 1.87 2.11 2d0uB1 LYS 136 HB3 0.20 -0.06 -0.01 -0.04 1.79 1.89 2d0uB1 LYS 136 HG2 0.04 -0.09 0.04 -0.04 1.46 1.41 2d0uB1 LYS 136 HG3 0.04 -0.05 -0.36 -0.04 1.46 1.05 2d0uB1 LYS 136 HD2 0.21 -0.09 -0.04 -0.04 1.69 1.72 2d0uB1 LYS 136 HD3 0.08 -0.01 0.01 -0.04 1.68 1.72 2d0uB1 LYS 136 HE2 0.05 0.16 -0.02 -0.04 2.99 3.14 2d0uB1 LYS 136 HE3 0.09 -0.02 -0.18 -0.04 2.99 2.83 2d0uB1 LYS 137 H 0.00 0.57 0.06 -0.55 8.42 8.50 2d0uB1 LYS 137 HA -0.02 0.07 0.41 -0.75 4.32 4.02 2d0uB1 LYS 137 HB2 -0.01 -0.04 0.09 -0.04 1.87 1.87 2d0uB1 LYS 137 HB3 -0.01 -0.03 -0.03 -0.04 1.79 1.68 2d0uB1 LYS 137 HG2 -0.03 -0.03 -0.12 -0.04 1.46 1.24 2d0uB1 LYS 137 HG3 -0.03 0.00 -0.31 -0.04 1.46 1.08 2d0uB1 LYS 137 HD2 -0.03 0.12 0.06 -0.04 1.69 1.79 2d0uB1 LYS 137 HD3 -0.02 -0.08 -0.01 -0.04 1.68 1.53 2d0uB1 LYS 137 HE2 -0.04 -0.10 -0.07 -0.04 2.99 2.73 2d0uB1 LYS 137 HE3 -0.08 0.19 -0.21 -0.04 2.99 2.85 2d0uB1 ASP 138 H 0.01 0.18 -0.04 -0.55 8.40 8.01 2d0uB1 ASP 138 HA -0.00 0.24 0.88 -0.75 4.63 4.99 2d0uB1 ASP 138 HB2 0.00 0.03 -0.01 -0.04 2.71 2.69 2d0uB1 ASP 138 HB3 0.01 -0.02 0.16 -0.04 2.70 2.82 2d0uB1 PRO 139 HA 0.02 0.09 0.36 -0.51 4.44 4.40 2d0uB1 PRO 139 HB2 -0.00 -0.02 0.02 -0.04 2.28 2.24 2d0uB1 PRO 139 HB3 -0.00 0.02 0.09 -0.04 2.02 2.08 2d0uB1 PRO 139 HG2 -0.02 0.01 0.06 -0.04 2.03 2.04 2d0uB1 PRO 139 HG3 -0.02 0.10 0.02 -0.04 2.03 2.09 2d0uB1 PRO 139 HD2 -0.00 0.03 0.18 -0.04 3.68 3.85 2d0uB1 PRO 139 HD3 -0.01 0.45 0.05 -0.04 3.65 4.10 2d0uB1 ASN 140 H 0.01 0.02 -0.47 -0.55 8.53 7.55 2d0uB1 ASN 140 HA 0.01 0.20 0.75 -0.75 4.76 4.96 2d0uB1 ASN 140 HB2 0.01 -0.02 0.00 -0.04 2.88 2.83 2d0uB1 ASN 140 HB3 0.01 -0.00 0.14 -0.04 2.79 2.89 2d0uB1 ASN 140 HD21 0.00 0.00 -0.03 -0.04 7.03 6.96 2d0uB1 ASN 140 HD22 0.00 0.00 -0.02 -0.04 7.74 7.68 2d0uB1 LYS 141 H 0.02 0.58 -0.21 -0.55 8.42 8.25 2d0uB1 LYS 141 HA 0.02 0.15 0.90 -0.75 4.32 4.62 2d0uB1 LYS 141 HB2 0.02 0.08 0.14 -0.04 1.87 2.06 2d0uB1 LYS 141 HB3 0.02 -0.01 0.13 -0.04 1.79 1.88 2d0uB1 LYS 141 HG2 0.01 0.06 -0.07 -0.04 1.46 1.42 2d0uB1 LYS 141 HG3 0.01 -0.11 -0.16 -0.04 1.46 1.16 2d0uB1 LYS 141 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 2d0uB1 LYS 141 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 2d0uB1 LYS 141 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 2d0uB1 LYS 141 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 2d0uB1 PRO 142 HA 0.02 0.11 0.40 -0.51 4.44 4.47 2d0uB1 PRO 142 HB2 0.02 -0.04 -0.10 -0.04 2.28 2.11 2d0uB1 PRO 142 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 2d0uB1 PRO 142 HG2 0.01 0.02 0.04 -0.04 2.03 2.06 2d0uB1 PRO 142 HG3 0.01 0.07 0.03 -0.04 2.03 2.11 2d0uB1 PRO 142 HD2 0.02 0.05 0.15 -0.04 3.68 3.86 2d0uB1 PRO 142 HD3 0.02 0.15 0.22 -0.04 3.65 4.00 2d0uB1 LEU 143 H 0.01 0.15 0.04 -0.55 8.37 8.02 2d0uB1 LEU 143 HA 0.02 0.19 0.61 -0.75 4.35 4.42 2d0uB1 LEU 143 HB2 -0.03 -0.02 0.16 -0.04 1.64 1.71 2d0uB1 LEU 143 HB3 -0.09 0.01 0.06 -0.04 1.64 1.57 2d0uB1 LEU 143 HG 0.05 0.01 -0.07 -0.04 1.64 1.59 2d0uB1 LEU 143 HD13 -0.09 -0.00 -0.07 -0.04 0.93 0.73 2d0uB1 LEU 143 HD23 0.06 0.02 -0.10 -0.04 0.89 0.83 2d0uB1 THR 144 H 0.01 0.40 -0.11 -0.55 8.28 8.04 2d0uB1 THR 144 HA 0.03 0.23 0.83 -0.75 4.39 4.73 2d0uB1 THR 144 HB 0.03 -0.08 -0.05 -0.04 4.32 4.19 2d0uB1 THR 144 HG23 0.07 -0.04 0.00 -0.04 1.22 1.21 2d0uB1 TYR 145 H 0.16 0.19 0.09 -0.55 8.29 8.18 2d0uB1 TYR 145 HA -0.05 0.10 0.26 -0.75 4.56 4.13 2d0uB1 TYR 145 HB2 -0.01 0.04 0.09 -0.04 3.06 3.14 2d0uB1 TYR 145 HB3 -0.00 -0.06 0.07 -0.04 2.98 2.95 2d0uB1 TYR 145 HD2 -0.14 -0.00 -0.19 -0.04 7.15 6.78 2d0uB1 TYR 145 HE2 -0.24 0.02 -0.09 -0.04 6.85 6.50 2d0uB1 GLU 146 H 0.14 0.03 -0.21 -0.55 8.60 8.02 2d0uB1 GLU 146 HA 0.06 0.09 0.36 -0.75 4.29 4.04 2d0uB1 GLU 146 HB2 0.05 0.03 -0.08 -0.04 2.09 2.04 2d0uB1 GLU 146 HB3 0.07 0.03 0.06 -0.04 1.99 2.11 2d0uB1 GLU 146 HG2 0.09 -0.07 0.00 -0.04 2.34 2.33 2d0uB1 GLU 146 HG3 0.08 0.04 0.01 -0.04 2.34 2.43 2d0uB1 ASN 147 H -0.00 0.20 -0.44 -0.55 8.53 7.75 2d0uB1 ASN 147 HA -0.01 0.13 0.81 -0.75 4.76 4.93 2d0uB1 ASN 147 HB2 0.01 -0.08 0.03 -0.04 2.88 2.80 2d0uB1 ASN 147 HB3 0.01 0.05 0.14 -0.04 2.79 2.95 2d0uB1 ASN 147 HD21 0.03 0.22 0.04 -0.04 7.03 7.28 2d0uB1 ASN 147 HD22 0.03 0.68 0.02 -0.04 7.74 8.42 2d0uB1 MET 148 H -0.14 0.56 -0.25 -0.55 8.47 8.09 2d0uB1 MET 148 HA 0.00 0.20 1.12 -0.75 4.52 5.08 2d0uB1 MET 148 HB2 -0.16 -0.03 -0.06 -0.04 2.15 1.85 2d0uB1 MET 148 HB3 0.01 -0.03 0.03 -0.04 2.03 2.00 2d0uB1 MET 148 HG2 0.11 0.04 -0.14 -0.04 2.63 2.60 2d0uB1 MET 148 HG3 -0.00 -0.02 -0.55 -0.04 2.56 1.95 2d0uB1 MET 148 HE3 -0.20 0.01 -0.17 -0.04 2.10 1.69 2d0uB1 ASP 149 H 0.02 0.56 0.34 -0.55 8.40 8.76 2d0uB1 ASP 149 HA -0.11 0.02 0.64 -0.75 4.63 4.42 2d0uB1 ASP 149 HB2 -0.07 -0.03 -0.36 -0.04 2.71 2.21 2d0uB1 ASP 149 HB3 -0.06 0.09 -0.13 -0.04 2.70 2.55 2d0uB1 VAL 150 H -0.02 0.02 0.12 -0.55 8.24 7.81 2d0uB1 VAL 150 HA 0.07 0.35 0.64 -0.75 4.13 4.43 2d0uB1 VAL 150 HB 0.12 0.05 0.13 -0.04 2.12 2.38 2d0uB1 VAL 150 HG13 0.19 0.02 0.07 -0.04 0.97 1.20 2d0uB1 VAL 150 HG23 0.04 -0.04 -0.24 -0.04 0.95 0.67 2d0uB1 LEU 151 H -0.08 0.17 -0.06 -0.55 8.37 7.85 2d0uB1 LEU 151 HA -0.36 0.18 0.65 -0.75 4.35 4.07 2d0uB1 LEU 151 HB2 -0.24 -0.02 0.01 -0.04 1.64 1.35 2d0uB1 LEU 151 HB3 -0.79 0.02 -0.01 -0.04 1.64 0.81 2d0uB1 LEU 151 HG -0.15 -0.10 -0.27 -0.04 1.64 1.08 2d0uB1 LEU 151 HD13 -0.12 0.05 -0.02 -0.04 0.93 0.80 2d0uB1 LEU 151 HD23 -0.23 0.03 -0.28 -0.04 0.89 0.37 2d0uB1 PHE 152 H -0.05 0.10 0.04 -0.55 8.34 7.88 2d0uB1 PHE 152 HA -0.11 0.22 0.81 -0.75 4.62 4.78 2d0uB1 PHE 152 HB2 -0.17 -0.04 -0.04 -0.04 3.15 2.85 2d0uB1 PHE 152 HB3 -0.21 0.09 -0.04 -0.04 3.06 2.86 2d0uB1 PHE 152 HD2 -0.12 0.06 -0.19 -0.04 7.28 6.99 2d0uB1 PHE 152 HE2 -0.07 0.00 -0.12 -0.04 7.38 7.15 2d0uB1 PHE 152 HZ -0.04 0.00 -0.08 -0.04 7.32 7.16 2d0uB1 SER 153 H -0.03 0.35 0.14 -0.55 8.46 8.38 2d0uB1 SER 153 HA -0.07 0.13 0.78 -0.75 4.49 4.57 2d0uB1 SER 153 HB2 -0.03 0.07 -0.11 -0.04 3.95 3.84 2d0uB1 SER 153 HB3 -0.01 -0.13 0.01 -0.04 3.93 3.76 2d0uB1 PHE 154 H -0.01 0.01 0.13 -0.55 8.34 7.91 2d0uB1 PHE 154 HA -0.15 0.23 0.77 -0.75 4.62 4.71 2d0uB1 PHE 154 HB2 -0.30 -0.11 0.13 -0.04 3.15 2.84 2d0uB1 PHE 154 HB3 -1.01 0.12 -0.03 -0.04 3.06 2.09 2d0uB1 PHE 154 HD2 -0.06 -0.02 0.01 -0.04 7.28 7.16 2d0uB1 PHE 154 HE2 0.25 0.06 -0.00 -0.04 7.38 7.64 2d0uB1 PHE 154 HZ 0.20 -0.00 -0.08 -0.04 7.32 7.40 2d0uB1 ARG 155 H 0.03 0.05 0.15 -0.55 8.46 8.14 2d0uB1 ARG 155 HA 0.00 0.14 0.78 -0.75 4.34 4.51 2d0uB1 ARG 155 HB2 0.03 -0.03 -0.03 -0.04 1.90 1.83 2d0uB1 ARG 155 HB3 0.03 0.07 0.09 -0.04 1.80 1.96 2d0uB1 ARG 155 HG2 -0.10 0.35 -0.58 -0.04 1.67 1.30 2d0uB1 ARG 155 HG3 -0.26 -0.07 -0.33 -0.04 1.67 0.97 2d0uB1 ARG 155 HD2 0.15 0.10 -0.07 -0.04 3.22 3.35 2d0uB1 ARG 155 HD3 0.15 0.06 -0.04 -0.04 3.22 3.35 2d0uB1 ASP 156 H 0.03 0.21 0.14 -0.55 8.40 8.22 2d0uB1 ASP 156 HA 0.03 -0.03 0.44 -0.75 4.63 4.32 2d0uB1 ASP 156 HB2 0.03 0.07 0.12 -0.04 2.71 2.89 2d0uB1 ASP 156 HB3 0.03 0.02 0.07 -0.04 2.70 2.78 2d0uB1 GLY 157 H 0.04 0.09 0.25 -0.55 8.43 8.26 2d0uB1 GLY 157 HA2 0.06 -0.02 0.41 -0.51 4.01 3.95 2d0uB1 GLY 157 HA3 0.05 0.15 0.40 -0.51 4.01 4.10 2d0uB1 ASP 158 H 0.05 0.30 -0.09 -0.55 8.40 8.12 2d0uB1 ASP 158 HA 0.05 0.24 0.62 -0.75 4.63 4.79 2d0uB1 ASP 158 HB2 0.06 0.00 0.16 -0.04 2.71 2.89 2d0uB1 ASP 158 HB3 0.05 0.12 0.07 -0.04 2.70 2.91 2d0uB1 CYS 159 H 0.07 0.01 -0.27 -0.55 8.50 7.77 2d0uB1 CYS 159 HA 0.10 0.00 0.36 -0.75 4.58 4.29 2d0uB1 CYS 159 HB2 0.14 0.24 -0.15 -0.04 2.97 3.16 2d0uB1 CYS 159 HB3 0.16 0.02 0.36 -0.04 2.97 3.47 2d0uB1 SER 160 H 0.03 0.02 -0.24 -0.55 8.46 7.73 2d0uB1 SER 160 HA -0.26 0.16 0.47 -0.75 4.49 4.10 2d0uB1 SER 160 HB2 -0.14 0.16 0.11 -0.04 3.95 4.03 2d0uB1 SER 160 HB3 0.01 0.01 0.10 -0.04 3.93 4.01 2d0uB1 LYS 161 H 0.07 -0.00 -0.12 -0.55 8.42 7.81 2d0uB1 LYS 161 HA 0.13 0.12 0.41 -0.75 4.32 4.22 2d0uB1 LYS 161 HB2 0.05 0.02 0.10 -0.04 1.87 2.00 2d0uB1 LYS 161 HB3 0.10 -0.07 0.12 -0.04 1.79 1.90 2d0uB1 LYS 161 HG2 0.09 0.04 -0.31 -0.04 1.46 1.24 2d0uB1 LYS 161 HG3 -0.05 -0.03 -0.00 -0.04 1.46 1.34 2d0uB1 LYS 161 HD2 -0.04 -0.02 0.05 -0.04 1.69 1.64 2d0uB1 LYS 161 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 2d0uB1 LYS 161 HE2 -0.67 -0.04 -0.03 -0.04 2.99 2.21 2d0uB1 LYS 161 HE3 -0.33 0.07 0.08 -0.04 2.99 2.77 2d0uB1 GLY 162 H 0.16 0.04 -0.15 -0.55 8.43 7.94 2d0uB1 GLY 162 HA2 0.31 0.01 0.31 -0.51 4.01 4.13 2d0uB1 GLY 162 HA3 0.22 0.32 0.26 -0.51 4.01 4.29 2d0uB1 PHE 163 H 0.20 0.49 -0.12 -0.55 8.34 8.36 2d0uB1 PHE 163 HA -0.02 0.01 0.35 -0.75 4.62 4.20 2d0uB1 PHE 163 HB2 0.02 0.07 0.13 -0.04 3.15 3.32 2d0uB1 PHE 163 HB3 -0.28 -0.00 0.16 -0.04 3.06 2.90 2d0uB1 PHE 163 HD2 -0.16 0.02 -0.05 -0.04 7.28 7.05 2d0uB1 PHE 163 HE2 0.10 -0.00 -0.07 -0.04 7.38 7.36 2d0uB1 PHE 163 HZ 0.18 -0.10 -0.03 -0.04 7.32 7.33 2d0uB1 PHE 164 H -0.07 0.62 0.03 -0.55 8.34 8.37 2d0uB1 PHE 164 HA -0.17 -0.05 0.44 -0.75 4.62 4.09 2d0uB1 PHE 164 HB2 0.06 0.03 0.25 -0.04 3.15 3.46 2d0uB1 PHE 164 HB3 0.01 0.08 0.17 -0.04 3.06 3.27 2d0uB1 PHE 164 HD2 0.07 -0.09 0.00 -0.04 7.28 7.22 2d0uB1 PHE 164 HE2 0.20 -0.04 -0.02 -0.04 7.38 7.48 2d0uB1 PHE 164 HZ 0.39 -0.01 -0.03 -0.04 7.32 7.63 2d0uB1 LEU 165 H 0.16 0.70 -0.05 -0.55 8.37 8.63 2d0uB1 LEU 165 HA -0.01 0.04 0.41 -0.75 4.35 4.04 2d0uB1 LEU 165 HB2 0.17 0.16 0.05 -0.04 1.64 1.98 2d0uB1 LEU 165 HB3 0.03 -0.09 -0.10 -0.04 1.64 1.44 2d0uB1 LEU 165 HG 0.04 0.01 0.00 -0.04 1.64 1.66 2d0uB1 LEU 165 HD13 -0.34 -0.04 -0.24 -0.04 0.93 0.27 2d0uB1 LEU 165 HD23 0.01 0.00 -0.15 -0.04 0.89 0.71 2d0uB1 VAL 166 H 0.07 0.73 -0.09 -0.55 8.24 8.41 2d0uB1 VAL 166 HA 0.04 -0.01 0.42 -0.75 4.13 3.82 2d0uB1 VAL 166 HB -0.05 0.13 0.12 -0.04 2.12 2.28 2d0uB1 VAL 166 HG13 -0.09 -0.01 -0.10 -0.04 0.97 0.72 2d0uB1 VAL 166 HG23 0.10 -0.00 -0.10 -0.04 0.95 0.92 2d0uB1 SER 167 H -0.18 0.57 -0.21 -0.55 8.46 8.09 2d0uB1 SER 167 HA -0.21 -0.01 0.39 -0.75 4.49 3.90 2d0uB1 SER 167 HB2 -0.18 0.23 0.19 -0.04 3.95 4.14 2d0uB1 SER 167 HB3 0.02 -0.12 0.01 -0.04 3.93 3.80 2d0uB1 LEU 168 H -0.10 0.61 -0.12 -0.55 8.37 8.21 2d0uB1 LEU 168 HA -0.16 -0.06 0.28 -0.75 4.35 3.66 2d0uB1 LEU 168 HB2 -0.15 0.17 0.11 -0.04 1.64 1.73 2d0uB1 LEU 168 HB3 -0.23 0.06 0.04 -0.04 1.64 1.46 2d0uB1 LEU 168 HG -0.39 0.12 -0.19 -0.04 1.64 1.14 2d0uB1 LEU 168 HD13 -1.11 -0.00 -0.16 -0.04 0.93 -0.38 2d0uB1 LEU 168 HD23 -0.48 -0.03 -0.09 -0.04 0.89 0.25 2d0uB1 LEU 169 H -0.09 0.86 -0.12 -0.55 8.37 8.47 2d0uB1 LEU 169 HA -0.11 -0.00 0.36 -0.75 4.35 3.84 2d0uB1 LEU 169 HB2 -0.02 0.11 0.12 -0.04 1.64 1.82 2d0uB1 LEU 169 HB3 -0.02 -0.07 0.02 -0.04 1.64 1.53 2d0uB1 LEU 169 HG -0.03 0.25 0.01 -0.04 1.64 1.83 2d0uB1 LEU 169 HD13 0.13 -0.04 -0.08 -0.04 0.93 0.89 2d0uB1 LEU 169 HD23 -0.08 -0.02 -0.14 -0.04 0.89 0.62 2d0uB1 VAL 170 H -0.08 0.58 -0.26 -0.55 8.24 7.93 2d0uB1 VAL 170 HA -0.02 0.01 0.50 -0.75 4.13 3.87 2d0uB1 VAL 170 HB -0.11 0.13 0.20 -0.04 2.12 2.29 2d0uB1 VAL 170 HG13 0.12 -0.03 -0.15 -0.04 0.97 0.86 2d0uB1 VAL 170 HG23 -0.31 0.06 -0.03 -0.04 0.95 0.62 2d0uB1 GLU 171 H 0.00 0.80 -0.04 -0.55 8.60 8.82 2d0uB1 GLU 171 HA 0.16 -0.11 0.37 -0.75 4.29 3.96 2d0uB1 GLU 171 HB2 0.11 0.04 0.12 -0.04 2.09 2.32 2d0uB1 GLU 171 HB3 -0.02 0.34 0.25 -0.04 1.99 2.52 2d0uB1 GLU 171 HG2 0.10 0.01 -0.04 -0.04 2.34 2.37 2d0uB1 GLU 171 HG3 0.14 -0.05 -0.09 -0.04 2.34 2.30 2d0uB1 ILE 172 H -0.06 0.63 -0.14 -0.55 8.25 8.13 2d0uB1 ILE 172 HA -0.05 0.03 0.36 -0.75 4.18 3.77 2d0uB1 ILE 172 HB -0.11 0.08 0.11 -0.04 1.89 1.93 2d0uB1 ILE 172 HG12 -0.17 0.04 0.06 -0.04 1.49 1.37 2d0uB1 ILE 172 HG13 -0.23 0.15 0.00 -0.04 1.21 1.09 2d0uB1 ILE 172 HG23 -0.08 0.01 -0.07 -0.04 0.93 0.75 2d0uB1 ILE 172 HD13 -0.40 -0.02 -0.08 -0.04 0.88 0.34 2d0uB1 ALA 173 H -0.02 0.51 -0.18 -0.55 8.40 8.17 2d0uB1 ALA 173 HA -0.03 0.02 0.45 -0.75 4.34 4.02 2d0uB1 ALA 173 HB3 -0.02 0.03 0.13 -0.04 1.41 1.51 2d0uB1 ALA 174 H 0.03 0.57 -0.21 -0.55 8.40 8.25 2d0uB1 ALA 174 HA -0.01 0.04 0.37 -0.75 4.34 3.98 2d0uB1 ALA 174 HB3 0.13 0.02 0.06 -0.04 1.41 1.58 2d0uB1 ALA 175 H 0.02 0.35 -0.53 -0.55 8.40 7.69 2d0uB1 ALA 175 HA -0.04 -0.07 0.42 -0.75 4.34 3.89 2d0uB1 ALA 175 HB3 -0.06 0.08 -0.11 -0.04 1.41 1.28 2d0uB1 SER 176 H -0.01 0.45 -0.44 -0.55 8.46 7.91 2d0uB1 SER 176 HA -0.02 0.09 0.41 -0.75 4.49 4.21 2d0uB1 SER 176 HB2 -0.03 0.10 0.10 -0.04 3.95 4.07 2d0uB1 SER 176 HB3 -0.02 -0.08 0.09 -0.04 3.93 3.88 2d0uB1 ALA 177 H 0.06 0.39 -0.38 -0.55 8.40 7.93 2d0uB1 ALA 177 HA 0.03 0.11 0.65 -0.75 4.34 4.38 2d0uB1 ALA 177 HB3 0.10 0.03 0.07 -0.04 1.41 1.57 2d0uB1 ILE 178 H 0.11 0.27 -0.07 -0.55 8.25 8.00 2d0uB1 ILE 178 HA 0.00 0.02 0.34 -0.75 4.18 3.79 2d0uB1 ILE 178 HB -0.17 0.18 0.14 -0.04 1.89 2.00 2d0uB1 ILE 178 HG12 -0.02 0.13 0.11 -0.04 1.49 1.67 2d0uB1 ILE 178 HG13 -0.42 -0.07 0.02 -0.04 1.21 0.70 2d0uB1 ILE 178 HG23 -0.33 -0.01 -0.14 -0.04 0.93 0.41 2d0uB1 ILE 178 HD13 -0.26 -0.01 -0.01 -0.04 0.88 0.55 2d0uB1 LYS 179 H -0.03 0.33 -0.32 -0.55 8.42 7.85 2d0uB1 LYS 179 HA -0.02 0.03 0.30 -0.75 4.32 3.87 2d0uB1 LYS 179 HB2 -0.01 -0.06 0.12 -0.04 1.87 1.87 2d0uB1 LYS 179 HB3 -0.04 0.04 0.11 -0.04 1.79 1.86 2d0uB1 LYS 179 HG2 -0.01 0.16 -0.08 -0.04 1.46 1.49 2d0uB1 LYS 179 HG3 -0.01 -0.05 -0.15 -0.04 1.46 1.20 2d0uB1 LYS 179 HD2 -0.01 -0.11 0.02 -0.04 1.69 1.55 2d0uB1 LYS 179 HD3 -0.03 0.14 0.09 -0.04 1.68 1.84 2d0uB1 LYS 179 HE2 -0.02 0.22 0.13 -0.04 2.99 3.29 2d0uB1 LYS 179 HE3 -0.01 -0.09 0.03 -0.04 2.99 2.87 2d0uB1 VAL 180 H 0.02 0.63 -0.50 -0.55 8.24 7.85 2d0uB1 VAL 180 HA -0.00 0.11 0.84 -0.75 4.13 4.32 2d0uB1 VAL 180 HB -0.02 -0.10 0.14 -0.04 2.12 2.10 2d0uB1 VAL 180 HG13 -0.01 0.02 0.01 -0.04 0.97 0.96 2d0uB1 VAL 180 HG23 -0.01 0.05 -0.12 -0.04 0.95 0.83 2d0uB1 ILE 181 H 0.03 0.63 -0.05 -0.55 8.25 8.31 2d0uB1 ILE 181 HA -0.08 -0.01 0.36 -0.75 4.18 3.69 2d0uB1 ILE 181 HB 0.12 0.09 0.13 -0.04 1.89 2.19 2d0uB1 ILE 181 HG12 0.06 0.17 0.21 -0.04 1.49 1.89 2d0uB1 ILE 181 HG13 0.10 -0.05 0.06 -0.04 1.21 1.28 2d0uB1 ILE 181 HG23 0.16 -0.02 -0.11 -0.04 0.93 0.92 2d0uB1 ILE 181 HD13 0.04 -0.03 -0.03 -0.04 0.88 0.83 2d0uB1 PRO 182 HA 0.19 0.08 0.38 -0.51 4.44 4.58 2d0uB1 PRO 182 HB2 0.05 0.02 0.03 -0.04 2.28 2.34 2d0uB1 PRO 182 HB3 0.09 0.04 0.06 -0.04 2.02 2.16 2d0uB1 PRO 182 HG2 0.07 0.05 0.05 -0.04 2.03 2.16 2d0uB1 PRO 182 HG3 0.12 0.04 -0.00 -0.04 2.03 2.15 2d0uB1 PRO 182 HD2 0.04 0.29 -0.30 -0.04 3.68 3.66 2d0uB1 PRO 182 HD3 0.08 0.19 0.04 -0.04 3.65 3.92 2d0uB1 THR 183 H 0.00 0.24 -0.28 -0.55 8.28 7.70 2d0uB1 THR 183 HA -0.00 -0.03 0.36 -0.75 4.39 3.96 2d0uB1 THR 183 HB -0.04 0.20 0.15 -0.04 4.32 4.59 2d0uB1 THR 183 HG23 -0.02 -0.03 -0.03 -0.04 1.22 1.10 2d0uB1 VAL 184 H -0.13 0.50 -0.23 -0.55 8.24 7.84 2d0uB1 VAL 184 HA -0.19 -0.07 0.30 -0.75 4.13 3.42 2d0uB1 VAL 184 HB -0.62 0.24 0.21 -0.04 2.12 1.91 2d0uB1 VAL 184 HG13 -0.43 -0.02 -0.10 -0.04 0.97 0.38 2d0uB1 VAL 184 HG23 -0.16 0.03 -0.02 -0.04 0.95 0.75 2d0uB1 PHE 185 H -0.26 0.44 -0.02 -0.55 8.34 7.94 2d0uB1 PHE 185 HA -0.05 0.02 0.42 -0.75 4.62 4.26 2d0uB1 PHE 185 HB2 -0.01 0.06 0.13 -0.04 3.15 3.29 2d0uB1 PHE 185 HB3 -0.01 -0.02 0.05 -0.04 3.06 3.04 2d0uB1 PHE 185 HD2 -0.02 -0.03 -0.03 -0.04 7.28 7.15 2d0uB1 PHE 185 HE2 -0.05 0.07 -0.01 -0.04 7.38 7.35 2d0uB1 PHE 185 HZ -0.05 0.02 0.02 -0.04 7.32 7.27 2d0uB1 LYS 186 H 0.08 0.69 -0.08 -0.55 8.42 8.55 2d0uB1 LYS 186 HA 0.07 0.02 0.42 -0.75 4.32 4.08 2d0uB1 LYS 186 HB2 0.05 0.11 0.11 -0.04 1.87 2.10 2d0uB1 LYS 186 HB3 0.02 0.00 0.17 -0.04 1.79 1.95 2d0uB1 LYS 186 HG2 0.03 -0.04 -0.01 -0.04 1.46 1.40 2d0uB1 LYS 186 HG3 0.03 -0.06 -0.02 -0.04 1.46 1.37 2d0uB1 LYS 186 HD2 0.04 0.04 0.00 -0.04 1.69 1.73 2d0uB1 LYS 186 HD3 0.03 -0.03 -0.00 -0.04 1.68 1.64 2d0uB1 LYS 186 HE2 0.04 -0.04 0.02 -0.04 2.99 2.96 2d0uB1 LYS 186 HE3 0.06 0.02 0.03 -0.04 2.99 3.06 2d0uB1 ALA 187 H -0.02 0.71 -0.00 -0.55 8.40 8.54 2d0uB1 ALA 187 HA 0.01 -0.13 0.30 -0.75 4.34 3.77 2d0uB1 ALA 187 HB3 -0.07 0.06 0.06 -0.04 1.41 1.43 2d0uB1 MET 188 H -0.05 0.44 -0.42 -0.55 8.47 7.90 2d0uB1 MET 188 HA -0.07 -0.02 0.42 -0.75 4.52 4.10 2d0uB1 MET 188 HB2 0.05 0.17 0.16 -0.04 2.15 2.49 2d0uB1 MET 188 HB3 0.18 -0.04 -0.04 -0.04 2.03 2.10 2d0uB1 MET 188 HG2 -1.45 -0.08 -0.02 -0.04 2.63 1.04 2d0uB1 MET 188 HG3 -0.52 0.03 -0.00 -0.04 2.56 2.03 2d0uB1 MET 188 HE3 0.21 0.04 -0.32 -0.04 2.10 1.99 2d0uB1 GLN 189 H 0.10 0.55 0.06 -0.55 8.47 8.63 2d0uB1 GLN 189 HA 0.12 0.11 0.70 -0.75 4.36 4.54 2d0uB1 GLN 189 HB2 0.06 -0.05 0.11 -0.04 2.15 2.22 2d0uB1 GLN 189 HB3 0.09 0.01 0.13 -0.04 2.02 2.20 2d0uB1 GLN 189 HG2 0.07 0.14 0.19 -0.04 2.40 2.76 2d0uB1 GLN 189 HG3 0.06 0.02 -0.01 -0.04 2.39 2.42 2d0uB1 GLN 189 HE21 0.03 -0.04 -0.02 -0.04 6.97 6.91 2d0uB1 GLN 189 HE22 0.04 -0.02 -0.03 -0.04 7.69 7.64 2d0uB1 MET 190 H 0.07 0.70 0.00 -0.55 8.47 8.69 2d0uB1 MET 190 HA 0.04 0.07 0.49 -0.75 4.52 4.38 2d0uB1 MET 190 HB2 0.04 0.21 -0.05 -0.04 2.15 2.32 2d0uB1 MET 190 HB3 0.04 -0.12 -0.01 -0.04 2.03 1.90 2d0uB1 MET 190 HG2 0.03 -0.05 -0.03 -0.04 2.63 2.54 2d0uB1 MET 190 HG3 0.03 -0.03 0.05 -0.04 2.56 2.57 2d0uB1 MET 190 HE3 0.03 0.01 -0.04 -0.04 2.10 2.06 2d0uB1 GLN 191 H 0.12 0.21 -0.89 -0.55 8.47 7.36 2d0uB1 GLN 191 HA 0.20 0.09 0.23 -0.75 4.36 4.13 2d0uB1 GLN 191 HB2 0.06 0.08 -0.32 -0.04 2.15 1.92 2d0uB1 GLN 191 HB3 0.05 0.02 0.09 -0.04 2.02 2.14 2d0uB1 GLN 191 HG2 0.02 -0.05 0.05 -0.04 2.40 2.38 2d0uB1 GLN 191 HG3 0.06 -0.11 0.15 -0.04 2.39 2.44 2d0uB1 GLN 191 HE21 -0.14 0.03 0.03 -0.04 6.97 6.84 2d0uB1 GLN 191 HE22 -0.06 -0.07 0.03 -0.04 7.69 7.55 2d0uB1 GLU 192 H 0.06 0.32 -0.33 -0.55 8.60 8.10 2d0uB1 GLU 192 HA 0.04 0.09 0.58 -0.75 4.29 4.25 2d0uB1 GLU 192 HB2 0.02 0.02 0.17 -0.04 2.09 2.26 2d0uB1 GLU 192 HB3 0.01 -0.23 0.10 -0.04 1.99 1.83 2d0uB1 GLU 192 HG2 0.03 0.19 -0.08 -0.04 2.34 2.44 2d0uB1 GLU 192 HG3 0.02 -0.01 -0.00 -0.04 2.34 2.30 2d0uB1 ARG 193 H 0.06 0.39 0.19 -0.55 8.46 8.54 2d0uB1 ARG 193 HA 0.07 0.12 0.28 -0.75 4.34 4.05 2d0uB1 ARG 193 HB2 0.08 0.14 0.11 -0.04 1.90 2.19 2d0uB1 ARG 193 HB3 0.04 -0.05 0.15 -0.04 1.80 1.90 2d0uB1 ARG 193 HG2 0.06 -0.03 -0.00 -0.04 1.67 1.66 2d0uB1 ARG 193 HG3 0.05 0.06 -0.00 -0.04 1.67 1.74 2d0uB1 ARG 193 HD2 0.02 0.02 -0.09 -0.04 3.22 3.13 2d0uB1 ARG 193 HD3 0.02 -0.04 -0.66 -0.04 3.22 2.50 2d0uB1 ASP 194 H 0.02 0.16 -0.03 -0.55 8.40 8.01 2d0uB1 ASP 194 HA 0.01 0.07 0.43 -0.75 4.63 4.39 2d0uB1 ASP 194 HB2 0.01 0.01 0.03 -0.04 2.71 2.72 2d0uB1 ASP 194 HB3 0.00 0.04 0.01 -0.04 2.70 2.71 2d0uB1 THR 195 H 0.00 0.14 -0.41 -0.55 8.28 7.46 2d0uB1 THR 195 HA -0.01 0.08 0.52 -0.75 4.39 4.23 2d0uB1 THR 195 HB -0.01 0.12 0.10 -0.04 4.32 4.49 2d0uB1 THR 195 HG23 -0.02 0.01 -0.05 -0.04 1.22 1.12 2d0uB1 LEU 196 H -0.03 0.52 -0.07 -0.55 8.37 8.24 2d0uB1 LEU 196 HA -0.10 0.05 0.32 -0.75 4.35 3.87 2d0uB1 LEU 196 HB2 -0.10 0.14 0.05 -0.04 1.64 1.69 2d0uB1 LEU 196 HB3 -0.08 0.01 0.05 -0.04 1.64 1.58 2d0uB1 LEU 196 HG -0.35 0.08 -0.06 -0.04 1.64 1.27 2d0uB1 LEU 196 HD13 -0.46 -0.00 -0.09 -0.04 0.93 0.33 2d0uB1 LEU 196 HD23 -0.18 -0.02 -0.04 -0.04 0.89 0.60 2d0uB1 LEU 197 H -0.02 0.51 -0.16 -0.55 8.37 8.16 2d0uB1 LEU 197 HA -0.02 0.01 0.32 -0.75 4.35 3.92 2d0uB1 LEU 197 HB2 0.00 -0.01 0.05 -0.04 1.64 1.64 2d0uB1 LEU 197 HB3 -0.00 0.08 0.09 -0.04 1.64 1.76 2d0uB1 LEU 197 HG -0.01 0.02 -0.30 -0.04 1.64 1.31 2d0uB1 LEU 197 HD13 0.01 -0.04 -0.16 -0.04 0.93 0.70 2d0uB1 LEU 197 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 2d0uB1 LYS 198 H -0.02 0.44 -0.23 -0.55 8.42 8.05 2d0uB1 LYS 198 HA -0.02 -0.01 0.40 -0.75 4.32 3.94 2d0uB1 LYS 198 HB2 -0.01 0.06 0.17 -0.04 1.87 2.05 2d0uB1 LYS 198 HB3 -0.02 0.08 0.18 -0.04 1.79 1.99 2d0uB1 LYS 198 HG2 -0.02 -0.02 -0.14 -0.04 1.46 1.24 2d0uB1 LYS 198 HG3 -0.02 -0.03 0.04 -0.04 1.46 1.41 2d0uB1 LYS 198 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 2d0uB1 LYS 198 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.63 2d0uB1 LYS 198 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 2d0uB1 LYS 198 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2d0uB1 ALA 199 H -0.04 0.60 -0.09 -0.55 8.40 8.33 2d0uB1 ALA 199 HA -0.04 -0.04 0.38 -0.75 4.34 3.89 2d0uB1 ALA 199 HB3 -0.06 0.04 0.07 -0.04 1.41 1.41 2d0uB1 LEU 200 H -0.05 0.63 -0.14 -0.55 8.37 8.26 2d0uB1 LEU 200 HA -0.05 -0.00 0.36 -0.75 4.35 3.90 2d0uB1 LEU 200 HB2 -0.02 0.06 0.10 -0.04 1.64 1.74 2d0uB1 LEU 200 HB3 -0.01 0.02 -0.18 -0.04 1.64 1.43 2d0uB1 LEU 200 HG -0.06 0.20 0.02 -0.04 1.64 1.76 2d0uB1 LEU 200 HD13 0.02 -0.03 -0.09 -0.04 0.93 0.79 2d0uB1 LEU 200 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 2d0uB1 LEU 201 H -0.03 0.54 -0.13 -0.55 8.37 8.19 2d0uB1 LEU 201 HA -0.05 0.00 0.43 -0.75 4.35 3.98 2d0uB1 LEU 201 HB2 -0.03 0.17 0.19 -0.04 1.64 1.93 2d0uB1 LEU 201 HB3 -0.03 -0.08 0.03 -0.04 1.64 1.51 2d0uB1 LEU 201 HG -0.02 0.14 0.12 -0.04 1.64 1.84 2d0uB1 LEU 201 HD13 -0.02 -0.03 -0.02 -0.04 0.93 0.82 2d0uB1 LEU 201 HD23 -0.02 -0.01 0.03 -0.04 0.89 0.84 2d0uB1 GLU 202 H -0.04 0.59 -0.06 -0.55 8.60 8.54 2d0uB1 GLU 202 HA -0.04 -0.03 0.42 -0.75 4.29 3.88 2d0uB1 GLU 202 HB2 -0.03 0.11 0.17 -0.04 2.09 2.30 2d0uB1 GLU 202 HB3 -0.04 0.02 0.00 -0.04 1.99 1.94 2d0uB1 GLU 202 HG2 -0.03 -0.03 0.03 -0.04 2.34 2.27 2d0uB1 GLU 202 HG3 -0.02 -0.01 0.00 -0.04 2.34 2.26 2d0uB1 ILE 203 H -0.06 0.68 -0.06 -0.55 8.25 8.26 2d0uB1 ILE 203 HA -0.09 -0.04 0.38 -0.75 4.18 3.67 2d0uB1 ILE 203 HB -0.09 0.18 0.19 -0.04 1.89 2.12 2d0uB1 ILE 203 HG12 0.04 -0.04 0.03 -0.04 1.49 1.48 2d0uB1 ILE 203 HG13 -0.03 0.11 0.06 -0.04 1.21 1.31 2d0uB1 ILE 203 HG23 -0.24 -0.03 -0.13 -0.04 0.93 0.49 2d0uB1 ILE 203 HD13 0.03 -0.02 -0.10 -0.04 0.88 0.75 2d0uB1 ALA 204 H -0.11 0.66 -0.07 -0.55 8.40 8.34 2d0uB1 ALA 204 HA -0.18 -0.03 0.32 -0.75 4.34 3.69 2d0uB1 ALA 204 HB3 -0.10 0.03 -0.01 -0.04 1.41 1.29 2d0uB1 SER 205 H -0.08 0.75 -0.16 -0.55 8.46 8.41 2d0uB1 SER 205 HA -0.07 -0.05 0.38 -0.75 4.49 3.99 2d0uB1 SER 205 HB2 -0.05 -0.01 0.12 -0.04 3.95 3.98 2d0uB1 SER 205 HB3 -0.06 0.17 0.23 -0.04 3.93 4.23 2d0uB1 CYS 206 H -0.10 0.67 -0.01 -0.55 8.50 8.51 2d0uB1 CYS 206 HA -0.07 -0.02 0.42 -0.75 4.58 4.14 2d0uB1 CYS 206 HB2 -0.13 0.14 0.15 -0.04 2.97 3.09 2d0uB1 CYS 206 HB3 -0.08 -0.00 0.01 -0.04 2.97 2.85 2d0uB1 LEU 207 H -0.21 0.63 -0.15 -0.55 8.37 8.10 2d0uB1 LEU 207 HA -0.22 -0.02 0.49 -0.75 4.35 3.85 2d0uB1 LEU 207 HB2 -0.25 0.15 0.12 -0.04 1.64 1.62 2d0uB1 LEU 207 HB3 -0.27 -0.07 0.00 -0.04 1.64 1.26 2d0uB1 LEU 207 HG -0.56 0.17 0.00 -0.04 1.64 1.21 2d0uB1 LEU 207 HD13 -0.63 -0.02 -0.04 -0.04 0.93 0.20 2d0uB1 LEU 207 HD23 -0.78 -0.03 -0.04 -0.04 0.89 0.00 2d0uB1 GLU 208 H -0.12 0.55 -0.21 -0.55 8.60 8.28 2d0uB1 GLU 208 HA -0.09 0.03 0.60 -0.75 4.29 4.08 2d0uB1 GLU 208 HB2 -0.08 0.15 0.17 -0.04 2.09 2.29 2d0uB1 GLU 208 HB3 -0.07 -0.10 0.09 -0.04 1.99 1.87 2d0uB1 GLU 208 HG2 -0.08 -0.08 0.02 -0.04 2.34 2.16 2d0uB1 GLU 208 HG3 -0.10 0.31 0.07 -0.04 2.34 2.57 2d0uB1 LYS 209 H -0.08 0.46 -0.15 -0.55 8.42 8.09 2d0uB1 LYS 209 HA -0.07 0.04 0.58 -0.75 4.32 4.11 2d0uB1 LYS 209 HB2 -0.06 0.18 0.15 -0.04 1.87 2.10 2d0uB1 LYS 209 HB3 -0.04 -0.08 0.07 -0.04 1.79 1.70 2d0uB1 LYS 209 HG2 -0.04 -0.07 0.02 -0.04 1.46 1.32 2d0uB1 LYS 209 HG3 -0.06 0.27 0.04 -0.04 1.46 1.66 2d0uB1 LYS 209 HD2 -0.04 0.03 -0.03 -0.04 1.69 1.61 2d0uB1 LYS 209 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.57 2d0uB1 LYS 209 HE2 -0.03 -0.04 -0.02 -0.04 2.99 2.86 2d0uB1 LYS 209 HE3 -0.04 0.01 -0.09 -0.04 2.99 2.83 2d0uB1 ALA 210 H -0.08 0.40 -0.21 -0.55 8.40 7.97 2d0uB1 ALA 210 HA -0.02 0.03 0.49 -0.75 4.34 4.09 2d0uB1 ALA 210 HB3 -0.02 0.05 0.07 -0.04 1.41 1.46 2d0uB1 LEU 211 H -0.07 0.34 -0.34 -0.55 8.37 7.76 2d0uB1 LEU 211 HA 0.04 0.02 0.37 -0.75 4.35 4.02 2d0uB1 LEU 211 HB2 -0.07 0.06 0.10 -0.04 1.64 1.68 2d0uB1 LEU 211 HB3 -0.14 0.19 0.10 -0.04 1.64 1.74 2d0uB1 LEU 211 HG -0.42 -0.02 -0.23 -0.04 1.64 0.93 2d0uB1 LEU 211 HD13 -0.43 -0.02 0.03 -0.04 0.93 0.46 2d0uB1 LEU 211 HD23 -0.10 -0.00 -0.09 -0.04 0.89 0.66 2d0uB1 GLN 212 H -0.16 0.28 -0.39 -0.55 8.47 7.66 2d0uB1 GLN 212 HA -0.56 0.02 0.37 -0.75 4.36 3.44 2d0uB1 GLN 212 HB2 -0.11 0.10 0.20 -0.04 2.15 2.29 2d0uB1 GLN 212 HB3 -0.08 0.02 0.03 -0.04 2.02 1.95 2d0uB1 GLN 212 HG2 -0.05 -0.00 0.04 -0.04 2.40 2.35 2d0uB1 GLN 212 HG3 -0.04 -0.05 0.04 -0.04 2.39 2.30 2d0uB1 GLN 212 HE21 0.05 -0.00 -0.01 -0.04 6.97 6.97 2d0uB1 GLN 212 HE22 0.07 -0.03 0.02 -0.04 7.69 7.71 2d0uB1 VAL 213 H -0.06 0.44 -0.18 -0.55 8.24 7.89 2d0uB1 VAL 213 HA 0.01 -0.04 0.38 -0.75 4.13 3.73 2d0uB1 VAL 213 HB -0.00 0.21 0.16 -0.04 2.12 2.44 2d0uB1 VAL 213 HG13 -0.01 -0.02 -0.30 -0.04 0.97 0.61 2d0uB1 VAL 213 HG23 -0.02 0.04 0.06 -0.04 0.95 1.00 2d0uB1 PHE 214 H 0.09 0.44 -0.39 -0.55 8.34 7.93 2d0uB1 PHE 214 HA 0.06 -0.02 0.36 -0.75 4.62 4.26 2d0uB1 PHE 214 HB2 -0.02 0.09 0.16 -0.04 3.15 3.34 2d0uB1 PHE 214 HB3 -0.10 0.11 0.03 -0.04 3.06 3.07 2d0uB1 PHE 214 HD2 0.19 -0.02 0.04 -0.04 7.28 7.45 2d0uB1 PHE 214 HE2 0.12 -0.02 -0.03 -0.04 7.38 7.41 2d0uB1 PHE 214 HZ 0.31 -0.04 -0.02 -0.04 7.32 7.54 2d0uB1 HIS 215 H 0.00 0.53 -0.36 -0.55 8.41 8.05 2d0uB1 HIS 215 HA 0.34 0.01 0.40 -0.75 4.63 4.62 2d0uB1 HIS 215 HB2 0.05 0.23 0.17 -0.04 3.26 3.66 2d0uB1 HIS 215 HB3 0.10 -0.10 0.03 -0.04 3.20 3.19 2d0uB1 HIS 215 HD2 -0.03 -0.04 0.05 -0.04 6.97 6.91 2d0uB1 HIS 215 HE1 -0.69 -0.03 -0.03 -0.04 7.75 6.96 2d0uB1 GLN 216 H 0.16 0.46 -0.25 -0.55 8.47 8.29 2d0uB1 GLN 216 HA 0.01 -0.02 0.34 -0.75 4.36 3.94 2d0uB1 GLN 216 HB2 0.08 0.14 0.06 -0.04 2.15 2.38 2d0uB1 GLN 216 HB3 0.05 -0.09 0.05 -0.04 2.02 1.99 2d0uB1 GLN 216 HG2 0.06 -0.07 0.06 -0.04 2.40 2.41 2d0uB1 GLN 216 HG3 0.08 0.16 0.14 -0.04 2.39 2.73 2d0uB1 GLN 216 HE21 0.07 -0.08 0.05 -0.04 6.97 6.97 2d0uB1 GLN 216 HE22 0.05 0.07 0.12 -0.04 7.69 7.89 2d0uB1 ILE 217 H 0.16 0.53 -0.49 -0.55 8.25 7.90 2d0uB1 ILE 217 HA 0.00 -0.03 0.29 -0.75 4.18 3.69 2d0uB1 ILE 217 HB 0.15 0.17 0.13 -0.04 1.89 2.31 2d0uB1 ILE 217 HG12 -0.07 -0.05 0.00 -0.04 1.49 1.34 2d0uB1 ILE 217 HG13 -0.06 -0.01 -0.01 -0.04 1.21 1.09 2d0uB1 ILE 217 HG23 -0.23 0.00 -0.11 -0.04 0.93 0.55 2d0uB1 ILE 217 HD13 -0.63 -0.01 -0.06 -0.04 0.88 0.14 2d0uB1 HIS 218 H 0.10 0.50 -0.20 -0.55 8.41 8.27 2d0uB1 HIS 218 HA 0.21 0.13 0.53 -0.75 4.63 4.74 2d0uB1 HIS 218 HB2 0.04 0.07 0.10 -0.04 3.26 3.43 2d0uB1 HIS 218 HB3 0.04 -0.03 0.06 -0.04 3.20 3.22 2d0uB1 HIS 218 HD2 0.19 0.12 0.12 -0.04 6.97 7.35 2d0uB1 HIS 218 HE1 0.05 -0.01 -0.02 -0.04 7.75 7.73 2d0uB1 ASP 219 H -0.08 0.32 -0.16 -0.55 8.40 7.94 2d0uB1 ASP 219 HA -0.11 0.10 0.56 -0.75 4.63 4.43 2d0uB1 ASP 219 HB2 -0.72 0.09 0.11 -0.04 2.71 2.16 2d0uB1 ASP 219 HB3 -0.41 -0.05 0.11 -0.04 2.70 2.30 2d0uB1 HIS 220 H -0.12 0.30 -0.29 -0.55 8.41 7.75 2d0uB1 HIS 220 HA 0.01 0.22 0.99 -0.75 4.63 5.09 2d0uB1 HIS 220 HB2 -0.09 0.03 -0.00 -0.04 3.26 3.16 2d0uB1 HIS 220 HB3 0.02 -0.14 0.15 -0.04 3.20 3.19 2d0uB1 HIS 220 HD2 -0.54 0.01 -0.12 -0.04 6.97 6.27 2d0uB1 HIS 220 HE1 -0.18 -0.02 -0.07 -0.04 7.75 7.44 2d0uB1 VAL 221 H 0.11 0.39 -0.09 -0.55 8.24 8.11 2d0uB1 VAL 221 HA 0.18 0.03 0.96 -0.75 4.13 4.54 2d0uB1 VAL 221 HB 0.01 0.17 0.10 -0.04 2.12 2.36 2d0uB1 VAL 221 HG13 0.16 -0.01 -0.14 -0.04 0.97 0.94 2d0uB1 VAL 221 HG23 0.12 -0.03 -0.25 -0.04 0.95 0.75 2d0uB1 ASN 222 H 0.18 0.10 0.10 -0.55 8.53 8.36 2d0uB1 ASN 222 HA 0.09 0.28 0.78 -0.75 4.76 5.16 2d0uB1 ASN 222 HB2 0.07 0.10 0.07 -0.04 2.88 3.09 2d0uB1 ASN 222 HB3 0.11 -0.02 0.17 -0.04 2.79 3.00 2d0uB1 ASN 222 HD21 0.03 -0.03 0.03 -0.04 7.03 7.01 2d0uB1 ASN 222 HD22 0.02 0.15 0.08 -0.04 7.74 7.95 2d0uB1 PRO 223 HA 0.02 0.09 0.42 -0.51 4.44 4.46 2d0uB1 PRO 223 HB2 -0.12 -0.07 0.13 -0.04 2.28 2.18 2d0uB1 PRO 223 HB3 -0.26 0.26 0.15 -0.04 2.02 2.12 2d0uB1 PRO 223 HG2 -0.30 0.04 0.11 -0.04 2.03 1.84 2d0uB1 PRO 223 HG3 -1.02 0.08 0.05 -0.04 2.03 1.10 2d0uB1 PRO 223 HD2 -0.07 0.04 0.25 -0.04 3.68 3.85 2d0uB1 PRO 223 HD3 -0.11 0.33 0.36 -0.04 3.65 4.20 2d0uB1 LYS 224 H 0.04 0.10 -0.10 -0.55 8.42 7.90 2d0uB1 LYS 224 HA 0.13 0.14 0.45 -0.75 4.32 4.29 2d0uB1 LYS 224 HB2 0.04 0.03 0.11 -0.04 1.87 2.00 2d0uB1 LYS 224 HB3 0.05 -0.07 0.10 -0.04 1.79 1.83 2d0uB1 LYS 224 HG2 0.07 0.01 -0.24 -0.04 1.46 1.27 2d0uB1 LYS 224 HG3 0.08 0.05 0.04 -0.04 1.46 1.59 2d0uB1 LYS 224 HD2 0.03 -0.00 0.01 -0.04 1.69 1.69 2d0uB1 LYS 224 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.64 2d0uB1 LYS 224 HE2 0.05 0.02 -0.03 -0.04 2.99 2.98 2d0uB1 LYS 224 HE3 0.05 0.04 -0.00 -0.04 2.99 3.04 2d0uB1 ALA 225 H 0.10 0.05 -0.09 -0.55 8.40 7.91 2d0uB1 ALA 225 HA 0.06 0.07 0.40 -0.75 4.34 4.12 2d0uB1 ALA 225 HB3 0.10 0.03 0.14 -0.04 1.41 1.64 2d0uB1 PHE 226 H 0.27 0.58 -0.14 -0.55 8.34 8.50 2d0uB1 PHE 226 HA -0.03 -0.04 0.45 -0.75 4.62 4.24 2d0uB1 PHE 226 HB2 0.09 -0.07 0.04 -0.04 3.15 3.16 2d0uB1 PHE 226 HB3 0.20 0.13 0.11 -0.04 3.06 3.46 2d0uB1 PHE 226 HD2 -0.09 0.11 -0.02 -0.04 7.28 7.24 2d0uB1 PHE 226 HE2 -0.68 0.00 -0.05 -0.04 7.38 6.61 2d0uB1 PHE 226 HZ -0.26 -0.03 -0.05 -0.04 7.32 6.94 2d0uB1 PHE 227 H 0.36 0.68 0.04 -0.55 8.34 8.87 2d0uB1 PHE 227 HA -0.19 0.00 0.47 -0.75 4.62 4.15 2d0uB1 PHE 227 HB2 0.14 0.14 0.16 -0.04 3.15 3.55 2d0uB1 PHE 227 HB3 0.03 -0.01 0.16 -0.04 3.06 3.20 2d0uB1 PHE 227 HD2 0.02 0.01 -0.04 -0.04 7.28 7.23 2d0uB1 PHE 227 HE2 -0.03 -0.03 -0.05 -0.04 7.38 7.23 2d0uB1 PHE 227 HZ -0.04 -0.03 -0.03 -0.04 7.32 7.18 2d0uB1 SER 228 H 0.01 0.69 -0.03 -0.55 8.46 8.58 2d0uB1 SER 228 HA -0.37 0.18 0.80 -0.75 4.49 4.34 2d0uB1 SER 228 HB2 -0.02 -0.01 0.12 -0.04 3.95 3.99 2d0uB1 SER 228 HB3 0.08 -0.05 0.06 -0.04 3.93 3.99 2d0uB1 VAL 229 H -0.17 0.37 -0.12 -0.55 8.24 7.77 2d0uB1 VAL 229 HA -0.12 0.32 1.15 -0.75 4.13 4.72 2d0uB1 VAL 229 HB -0.01 0.10 0.30 -0.04 2.12 2.46 2d0uB1 VAL 229 HG13 0.12 -0.02 -0.10 -0.04 0.97 0.93 2d0uB1 VAL 229 HG23 0.01 0.00 -0.10 -0.04 0.95 0.82 2d0uB1 LEU 230 H -0.12 0.31 0.26 -0.55 8.37 8.27 2d0uB1 LEU 230 HA 0.00 -0.06 0.42 -0.75 4.35 3.96 2d0uB1 LEU 230 HB2 -0.14 0.16 0.26 -0.04 1.64 1.88 2d0uB1 LEU 230 HB3 -0.54 0.05 0.13 -0.04 1.64 1.23 2d0uB1 LEU 230 HG -0.01 -0.12 0.01 -0.04 1.64 1.48 2d0uB1 LEU 230 HD13 -0.15 0.01 -0.04 -0.04 0.93 0.70 2d0uB1 LEU 230 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 2d0uB1 ARG 231 H -0.75 0.66 0.00 -0.55 8.46 7.82 2d0uB1 ARG 231 HA -0.50 -0.06 0.31 -0.75 4.34 3.33 2d0uB1 ARG 231 HB2 -1.00 -0.02 0.10 -0.04 1.90 0.94 2d0uB1 ARG 231 HB3 -0.67 0.23 0.04 -0.04 1.80 1.37 2d0uB1 ARG 231 HG2 -0.42 0.01 -0.20 -0.04 1.67 1.01 2d0uB1 ARG 231 HG3 -0.29 -0.11 0.03 -0.04 1.67 1.26 2d0uB1 ARG 231 HD2 -0.04 -0.10 0.02 -0.04 3.22 3.05 2d0uB1 ARG 231 HD3 -0.54 0.14 0.11 -0.04 3.22 2.89 2d0uB1 ILE 232 H -0.43 0.30 -0.68 -0.55 8.25 6.88 2d0uB1 ILE 232 HA -0.63 0.01 0.39 -0.75 4.18 3.19 2d0uB1 ILE 232 HB -0.57 0.20 0.16 -0.04 1.89 1.65 2d0uB1 ILE 232 HG12 -0.43 -0.10 -0.32 -0.04 1.49 0.60 2d0uB1 ILE 232 HG13 -0.38 0.21 0.07 -0.04 1.21 1.06 2d0uB1 ILE 232 HG23 -0.81 -0.01 -0.10 -0.04 0.93 -0.03 2d0uB1 ILE 232 HD13 -0.47 -0.04 -0.05 -0.04 0.88 0.28 2d0uB1 TYR 233 H -0.30 0.34 0.04 -0.55 8.29 7.82 2d0uB1 TYR 233 HA -0.26 0.11 0.43 -0.75 4.56 4.08 2d0uB1 TYR 233 HB2 -0.78 0.00 0.09 -0.04 3.06 2.33 2d0uB1 TYR 233 HB3 -1.48 -0.07 0.02 -0.04 2.98 1.41 2d0uB1 TYR 233 HD2 -0.17 0.03 -0.14 -0.04 7.15 6.82 2d0uB1 TYR 233 HE2 -0.01 0.09 -0.06 -0.04 6.85 6.82 2d0uB1 LEU 234 H -0.21 0.37 -0.41 -0.55 8.37 7.58 2d0uB1 LEU 234 HA 0.10 0.06 0.66 -0.75 4.35 4.41 2d0uB1 LEU 234 HB2 -0.07 0.10 0.00 -0.04 1.64 1.64 2d0uB1 LEU 234 HB3 0.11 0.02 0.12 -0.04 1.64 1.84 2d0uB1 LEU 234 HG 0.10 0.10 -0.10 -0.04 1.64 1.70 2d0uB1 LEU 234 HD13 0.23 -0.03 -0.12 -0.04 0.93 0.97 2d0uB1 LEU 234 HD23 0.48 -0.01 -0.10 -0.04 0.89 1.21 2d0uB1 SER 235 H -0.30 0.37 -0.38 -0.55 8.46 7.61 2d0uB1 SER 235 HA -0.08 -0.09 0.52 -0.75 4.49 4.09 2d0uB1 SER 235 HB2 -0.84 0.19 0.15 -0.04 3.95 3.41 2d0uB1 SER 235 HB3 -0.23 -0.06 0.07 -0.04 3.93 3.67 2d0uB1 GLY 236 H 0.01 -0.04 0.18 -0.55 8.43 8.04 2d0uB1 GLY 236 HA2 -0.48 0.26 0.72 -0.51 4.01 4.01 2d0uB1 GLY 236 HA3 -0.30 -0.03 0.24 -0.51 4.01 3.41 2d0uB1 TRP 237 H -0.70 0.51 0.11 -0.55 7.97 7.34 2d0uB1 TRP 237 HA 0.20 0.17 0.85 -0.75 4.62 5.08 2d0uB1 TRP 237 HB2 0.10 -0.06 0.19 -0.04 3.23 3.42 2d0uB1 TRP 237 HB3 0.09 0.09 -0.07 -0.04 3.23 3.30 2d0uB1 TRP 237 HD1 0.25 0.10 0.31 -0.04 7.22 7.84 2d0uB1 TRP 237 HE1 0.65 0.06 -0.04 -0.04 10.20 10.83 2d0uB1 TRP 237 HE3 0.00 0.09 -0.39 -0.04 7.59 7.25 2d0uB1 TRP 237 HZ2 0.20 0.09 -0.01 -0.04 7.44 7.69 2d0uB1 TRP 237 HZ3 -0.26 0.10 -0.05 -0.04 7.13 6.89 2d0uB1 TRP 237 HH2 0.02 -0.04 -0.10 -0.04 7.19 7.03 2d0uB1 LYS 238 H 0.12 0.30 -0.23 -0.55 8.42 8.05 2d0uB1 LYS 238 HA 0.10 0.15 0.68 -0.75 4.32 4.49 2d0uB1 LYS 238 HB2 0.06 -0.06 -0.54 -0.04 1.87 1.29 2d0uB1 LYS 238 HB3 0.05 -0.03 -0.17 -0.04 1.79 1.60 2d0uB1 LYS 238 HG2 0.05 0.02 -0.29 -0.04 1.46 1.19 2d0uB1 LYS 238 HG3 0.03 0.03 -0.11 -0.04 1.46 1.37 2d0uB1 LYS 238 HD2 0.09 0.01 -0.20 -0.04 1.69 1.54 2d0uB1 LYS 238 HD3 0.09 -0.03 -0.15 -0.04 1.68 1.54 2d0uB1 LYS 238 HE2 0.02 0.03 -0.09 -0.04 2.99 2.91 2d0uB1 LYS 238 HE3 0.07 0.02 -0.09 -0.04 2.99 2.96 2d0uB1 GLY 239 H 0.07 0.24 -0.02 -0.55 8.43 8.18 2d0uB1 GLY 239 HA2 0.05 0.06 0.23 -0.51 4.01 3.84 2d0uB1 GLY 239 HA3 0.04 0.05 0.33 -0.51 4.01 3.92 2d0uB1 ASN 240 H 0.13 0.11 -0.47 -0.55 8.53 7.75 2d0uB1 ASN 240 HA 0.08 0.26 0.79 -0.75 4.76 5.14 2d0uB1 ASN 240 HB2 0.20 0.01 -0.19 -0.04 2.88 2.86 2d0uB1 ASN 240 HB3 0.26 -0.05 -0.07 -0.04 2.79 2.89 2d0uB1 ASN 240 HD21 0.03 -0.00 -0.04 -0.04 7.03 6.98 2d0uB1 ASN 240 HD22 0.21 0.14 -0.02 -0.04 7.74 8.03 2d0uB1 PRO 241 HA 0.05 0.05 0.35 -0.51 4.44 4.38 2d0uB1 PRO 241 HB2 0.03 0.03 0.05 -0.04 2.28 2.35 2d0uB1 PRO 241 HB3 0.03 0.03 0.06 -0.04 2.02 2.09 2d0uB1 PRO 241 HG2 0.02 0.05 0.07 -0.04 2.03 2.12 2d0uB1 PRO 241 HG3 0.03 0.04 0.05 -0.04 2.03 2.10 2d0uB1 PRO 241 HD2 0.04 0.10 0.17 -0.04 3.68 3.95 2d0uB1 PRO 241 HD3 0.04 0.38 0.25 -0.04 3.65 4.27 2d0uB1 GLN 242 H 0.10 0.15 -0.23 -0.55 8.47 7.95 2d0uB1 GLN 242 HA 0.07 0.14 0.63 -0.75 4.36 4.46 2d0uB1 GLN 242 HB2 0.15 0.06 0.13 -0.04 2.15 2.45 2d0uB1 GLN 242 HB3 0.08 -0.00 0.06 -0.04 2.02 2.12 2d0uB1 GLN 242 HG2 0.12 -0.11 -0.03 -0.04 2.40 2.34 2d0uB1 GLN 242 HG3 0.38 0.07 -0.17 -0.04 2.39 2.63 2d0uB1 GLN 242 HE21 -0.07 0.03 -0.04 -0.04 6.97 6.85 2d0uB1 GLN 242 HE22 -0.01 -0.07 -0.02 -0.04 7.69 7.55 2d0uB1 LEU 243 H 0.14 0.46 -0.56 -0.55 8.37 7.86 2d0uB1 LEU 243 HA 0.05 0.16 0.59 -0.75 4.35 4.39 2d0uB1 LEU 243 HB2 0.27 -0.05 -0.11 -0.04 1.64 1.72 2d0uB1 LEU 243 HB3 0.13 -0.05 0.11 -0.04 1.64 1.79 2d0uB1 LEU 243 HG 0.05 0.09 -0.29 -0.04 1.64 1.45 2d0uB1 LEU 243 HD13 -0.25 0.01 -0.15 -0.04 0.93 0.50 2d0uB1 LEU 243 HD23 -0.15 0.05 0.03 -0.04 0.89 0.77 2d0uB1 SER 244 H 0.07 0.26 -0.14 -0.55 8.46 8.10 2d0uB1 SER 244 HA 0.06 0.01 0.31 -0.75 4.49 4.12 2d0uB1 SER 244 HB2 0.04 0.14 0.12 -0.04 3.95 4.21 2d0uB1 SER 244 HB3 0.03 -0.09 0.03 -0.04 3.93 3.86 2d0uB1 ASP 245 H 0.03 0.09 -0.19 -0.55 8.40 7.79 2d0uB1 ASP 245 HA 0.03 0.13 0.79 -0.75 4.63 4.83 2d0uB1 ASP 245 HB2 0.02 0.02 -0.01 -0.04 2.71 2.70 2d0uB1 ASP 245 HB3 0.02 0.01 0.12 -0.04 2.70 2.80 2d0uB1 GLY 246 H 0.09 0.93 -0.05 -0.55 8.43 8.85 2d0uB1 GLY 246 HA2 0.25 0.08 0.29 -0.51 4.01 4.12 2d0uB1 GLY 246 HA3 0.13 0.13 0.50 -0.51 4.01 4.26 2d0uB1 LEU 247 H 0.13 0.60 0.30 -0.55 8.37 8.86 2d0uB1 LEU 247 HA -0.30 0.26 0.99 -0.75 4.35 4.55 2d0uB1 LEU 247 HB2 -1.44 0.03 -0.02 -0.04 1.64 0.17 2d0uB1 LEU 247 HB3 -0.88 0.03 0.12 -0.04 1.64 0.87 2d0uB1 LEU 247 HG -0.62 -0.03 -0.36 -0.04 1.64 0.58 2d0uB1 LEU 247 HD13 -0.71 0.01 -0.20 -0.04 0.93 -0.01 2d0uB1 LEU 247 HD23 -1.21 -0.01 -0.11 -0.04 0.89 -0.48 2d0uB1 VAL 248 H -0.16 0.53 0.28 -0.55 8.24 8.34 2d0uB1 VAL 248 HA 0.20 0.13 0.83 -0.75 4.13 4.54 2d0uB1 VAL 248 HB 0.05 0.04 -0.04 -0.04 2.12 2.12 2d0uB1 VAL 248 HG13 -0.06 0.04 0.26 -0.04 0.97 1.17 2d0uB1 VAL 248 HG23 0.09 -0.01 -0.28 -0.04 0.95 0.71 2d0uB1 TYR 249 H 0.65 0.26 0.09 -0.55 8.29 8.73 2d0uB1 TYR 249 HA 0.03 0.12 0.68 -0.75 4.56 4.64 2d0uB1 TYR 249 HB2 0.31 -0.06 0.20 -0.04 3.06 3.47 2d0uB1 TYR 249 HB3 -0.04 0.04 0.06 -0.04 2.98 3.00 2d0uB1 TYR 249 HD2 0.22 -0.01 0.06 -0.04 7.15 7.39 2d0uB1 TYR 249 HE2 0.37 0.12 0.04 -0.04 6.85 7.34 2d0uB1 GLU 250 H -0.00 0.42 0.04 -0.55 8.60 8.51 2d0uB1 GLU 250 HA 0.08 0.03 0.31 -0.75 4.29 3.96 2d0uB1 GLU 250 HB2 -0.00 0.03 0.04 -0.04 2.09 2.12 2d0uB1 GLU 250 HB3 -0.02 0.13 0.14 -0.04 1.99 2.19 2d0uB1 GLU 250 HG2 0.02 -0.06 -0.25 -0.04 2.34 2.01 2d0uB1 GLU 250 HG3 0.03 0.02 -0.01 -0.04 2.34 2.33 2d0uB1 GLY 251 H 0.07 0.19 0.16 -0.55 8.43 8.30 2d0uB1 GLY 251 HA2 0.04 -0.01 0.34 -0.51 4.01 3.87 2d0uB1 GLY 251 HA3 0.05 0.09 0.63 -0.51 4.01 4.28 2d0uB1 PHE 252 H 0.14 0.38 -0.09 -0.55 8.34 8.22 2d0uB1 PHE 252 HA -0.20 0.19 1.00 -0.75 4.62 4.86 2d0uB1 PHE 252 HB2 -0.25 -0.01 -0.21 -0.04 3.15 2.63 2d0uB1 PHE 252 HB3 -0.55 0.03 0.00 -0.04 3.06 2.50 2d0uB1 PHE 252 HD2 -1.61 -0.01 -0.11 -0.04 7.28 5.51 2d0uB1 PHE 252 HE2 -0.39 -0.02 -0.06 -0.04 7.38 6.87 2d0uB1 PHE 252 HZ -0.20 0.01 -0.07 -0.04 7.32 7.02 2d0uB1 TRP 253 H 0.28 0.34 0.18 -0.55 7.97 8.22 2d0uB1 TRP 253 HA 0.04 0.19 1.00 -0.75 4.62 5.10 2d0uB1 TRP 253 HB2 0.22 -0.06 0.07 -0.04 3.23 3.41 2d0uB1 TRP 253 HB3 0.12 0.10 -0.01 -0.04 3.23 3.40 2d0uB1 TRP 253 HD1 0.02 -0.03 0.13 -0.04 7.22 7.30 2d0uB1 TRP 253 HE1 0.12 -0.01 -0.00 -0.04 10.20 10.26 2d0uB1 TRP 253 HE3 -0.01 -0.07 0.04 -0.04 7.59 7.51 2d0uB1 TRP 253 HZ2 0.17 0.01 -0.01 -0.04 7.44 7.57 2d0uB1 TRP 253 HZ3 -0.90 0.03 0.01 -0.04 7.13 6.24 2d0uB1 TRP 253 HH2 -0.18 0.03 0.01 -0.04 7.19 7.01 2d0uB1 GLU 254 H 0.28 0.13 0.11 -0.55 8.60 8.57 2d0uB1 GLU 254 HA 0.11 0.03 0.39 -0.75 4.29 4.07 2d0uB1 GLU 254 HB2 0.07 0.01 0.08 -0.04 2.09 2.21 2d0uB1 GLU 254 HB3 0.07 0.00 0.07 -0.04 1.99 2.09 2d0uB1 GLU 254 HG2 0.06 0.02 0.06 -0.04 2.34 2.44 2d0uB1 GLU 254 HG3 0.13 0.02 0.12 -0.04 2.34 2.57 2d0uB1 ASP 255 H 0.09 0.04 0.03 -0.55 8.40 8.01 2d0uB1 ASP 255 HA 0.07 0.18 0.73 -0.75 4.63 4.85 2d0uB1 ASP 255 HB2 0.01 0.02 0.01 -0.04 2.71 2.71 2d0uB1 ASP 255 HB3 0.02 0.09 0.11 -0.04 2.70 2.88 2d0uB1 PRO 256 HA 0.15 0.04 0.27 -0.51 4.44 4.40 2d0uB1 PRO 256 HB2 0.04 0.17 -0.52 -0.04 2.28 1.93 2d0uB1 PRO 256 HB3 0.03 -0.04 -0.30 -0.04 2.02 1.67 2d0uB1 PRO 256 HG2 0.02 0.10 0.05 -0.04 2.03 2.16 2d0uB1 PRO 256 HG3 0.02 -0.03 -0.06 -0.04 2.03 1.92 2d0uB1 PRO 256 HD2 0.03 0.02 0.19 -0.04 3.68 3.88 2d0uB1 PRO 256 HD3 0.04 0.11 0.09 -0.04 3.65 3.85 2d0uB1 LYS 257 H 0.27 0.64 0.34 -0.55 8.42 9.11 2d0uB1 LYS 257 HA -0.15 0.15 0.99 -0.75 4.32 4.55 2d0uB1 LYS 257 HB2 0.26 -0.00 0.13 -0.04 1.87 2.21 2d0uB1 LYS 257 HB3 -0.58 0.04 0.03 -0.04 1.79 1.24 2d0uB1 LYS 257 HG2 -0.01 0.04 -0.06 -0.04 1.46 1.39 2d0uB1 LYS 257 HG3 -1.24 -0.03 0.00 -0.04 1.46 0.15 2d0uB1 LYS 257 HD2 -0.66 -0.01 0.01 -0.04 1.69 0.98 2d0uB1 LYS 257 HD3 -0.29 0.15 -0.13 -0.04 1.68 1.38 2d0uB1 LYS 257 HE2 -0.25 0.09 -0.09 -0.04 2.99 2.70 2d0uB1 LYS 257 HE3 -1.13 -0.03 -0.02 -0.04 2.99 1.77 2d0uB1 GLU 258 H -0.27 0.12 0.20 -0.55 8.60 8.10 2d0uB1 GLU 258 HA 0.26 0.33 1.03 -0.75 4.29 5.16 2d0uB1 GLU 258 HB2 -0.10 -0.05 0.15 -0.04 2.09 2.04 2d0uB1 GLU 258 HB3 0.01 -0.13 0.10 -0.04 1.99 1.93 2d0uB1 GLU 258 HG2 0.13 0.18 -0.07 -0.04 2.34 2.54 2d0uB1 GLU 258 HG3 0.02 0.10 -0.23 -0.04 2.34 2.19 2d0uB1 PHE 259 H 0.14 0.33 -0.05 -0.55 8.34 8.21 2d0uB1 PHE 259 HA 0.10 0.14 0.65 -0.75 4.62 4.75 2d0uB1 PHE 259 HB2 -0.15 -0.03 -0.16 -0.04 3.15 2.77 2d0uB1 PHE 259 HB3 0.07 0.10 -0.14 -0.04 3.06 3.04 2d0uB1 PHE 259 HD2 0.28 -0.00 -0.14 -0.04 7.28 7.38 2d0uB1 PHE 259 HE2 -0.12 -0.02 -0.06 -0.04 7.38 7.14 2d0uB1 PHE 259 HZ -0.32 -0.03 -0.04 -0.04 7.32 6.89 2d0uB1 ALA 260 H 0.40 0.18 0.04 -0.55 8.40 8.48 2d0uB1 ALA 260 HA -0.04 -0.02 0.59 -0.75 4.34 4.11 2d0uB1 ALA 260 HB3 -0.18 0.01 0.01 -0.04 1.41 1.21 2d0uB1 GLY 261 H -0.09 -0.03 0.14 -0.55 8.43 7.91 2d0uB1 GLY 261 HA2 -0.14 0.11 0.18 -0.51 4.01 3.65 2d0uB1 GLY 261 HA3 -0.05 0.14 0.38 -0.51 4.01 3.97 2d0uB1 GLY 262 H 0.06 0.40 0.20 -0.55 8.43 8.55 2d0uB1 GLY 262 HA2 0.07 0.01 0.68 -0.51 4.01 4.26 2d0uB1 GLY 262 HA3 0.17 -0.04 0.22 -0.51 4.01 3.85 2d0uB1 SER 263 H 0.12 0.17 0.18 -0.55 8.46 8.39 2d0uB1 SER 263 HA 0.24 0.15 0.57 -0.75 4.49 4.69 2d0uB1 SER 263 HB2 0.10 0.23 -0.18 -0.04 3.95 4.06 2d0uB1 SER 263 HB3 0.06 0.07 -0.13 -0.04 3.93 3.89 2d0uB1 ALA 264 H 0.22 0.27 0.10 -0.55 8.40 8.44 2d0uB1 ALA 264 HA -0.64 0.05 0.36 -0.75 4.34 3.35 2d0uB1 ALA 264 HB3 -0.03 0.04 0.08 -0.04 1.41 1.46 2d0uB1 GLY 265 H -0.00 0.02 -0.78 -0.55 8.43 7.12 2d0uB1 GLY 265 HA2 -0.09 0.06 0.33 -0.51 4.01 3.79 2d0uB1 GLY 265 HA3 0.05 0.05 0.19 -0.51 4.01 3.79 2d0uB1 GLN 266 H -0.28 0.41 -0.49 -0.55 8.47 7.56 2d0uB1 GLN 266 HA -0.14 0.22 0.57 -0.75 4.36 4.25 2d0uB1 GLN 266 HB2 -0.05 -0.13 0.09 -0.04 2.15 2.01 2d0uB1 GLN 266 HB3 0.02 0.08 0.08 -0.04 2.02 2.16 2d0uB1 GLN 266 HG2 -0.16 0.11 0.00 -0.04 2.40 2.32 2d0uB1 GLN 266 HG3 -0.13 -0.08 -0.04 -0.04 2.39 2.09 2d0uB1 GLN 266 HE21 -0.17 0.13 0.06 -0.04 6.97 6.95 2d0uB1 GLN 266 HE22 -0.66 0.02 0.04 -0.04 7.69 7.04 2d0uB1 SER 267 H -0.46 0.51 -0.26 -0.55 8.46 7.71 2d0uB1 SER 267 HA -0.19 0.03 0.50 -0.75 4.49 4.07 2d0uB1 SER 267 HB2 -0.64 0.02 0.14 -0.04 3.95 3.42 2d0uB1 SER 267 HB3 -0.28 0.10 0.17 -0.04 3.93 3.88 2d0uB1 SER 268 H -0.33 0.19 0.22 -0.55 8.46 7.99 2d0uB1 SER 268 HA -0.20 0.15 0.37 -0.75 4.49 4.06 2d0uB1 SER 268 HB2 -2.29 -0.03 0.07 -0.04 3.95 1.65 2d0uB1 SER 268 HB3 -0.72 0.03 0.06 -0.04 3.93 3.27 2d0uB1 VAL 269 H -0.03 0.04 -0.26 -0.55 8.24 7.45 2d0uB1 VAL 269 HA 0.29 0.09 0.30 -0.75 4.13 4.06 2d0uB1 VAL 269 HB 0.42 -0.07 0.06 -0.04 2.12 2.49 2d0uB1 VAL 269 HG13 0.16 0.03 -0.23 -0.04 0.97 0.90 2d0uB1 VAL 269 HG23 0.34 0.01 0.05 -0.04 0.95 1.31 2d0uB1 PHE 270 H 0.67 0.15 -0.14 -0.55 8.34 8.47 2d0uB1 PHE 270 HA 0.20 0.08 0.45 -0.75 4.62 4.60 2d0uB1 PHE 270 HB2 0.00 0.08 0.05 -0.04 3.15 3.24 2d0uB1 PHE 270 HB3 0.04 0.03 -0.02 -0.04 3.06 3.06 2d0uB1 PHE 270 HD2 0.04 -0.08 -0.01 -0.04 7.28 7.19 2d0uB1 PHE 270 HE2 0.07 0.01 -0.08 -0.04 7.38 7.33 2d0uB1 PHE 270 HZ 0.12 0.03 -0.07 -0.04 7.32 7.35 2d0uB1 GLN 271 H 0.12 0.26 -0.26 -0.55 8.47 8.04 2d0uB1 GLN 271 HA 0.07 0.01 0.31 -0.75 4.36 4.00 2d0uB1 GLN 271 HB2 -0.02 0.04 0.07 -0.04 2.15 2.19 2d0uB1 GLN 271 HB3 0.00 0.01 -0.02 -0.04 2.02 1.96 2d0uB1 GLN 271 HG2 0.03 -0.10 -0.04 -0.04 2.40 2.25 2d0uB1 GLN 271 HG3 -0.02 0.16 -0.03 -0.04 2.39 2.46 2d0uB1 GLN 271 HE21 -0.08 0.36 0.05 -0.04 6.97 7.25 2d0uB1 GLN 271 HE22 -0.08 0.10 -0.03 -0.04 7.69 7.64 2d0uB1 CYS 272 H 0.01 0.77 -0.21 -0.55 8.50 8.53 2d0uB1 CYS 272 HA -0.04 0.02 0.40 -0.75 4.58 4.21 2d0uB1 CYS 272 HB2 0.18 -0.05 0.07 -0.04 2.97 3.12 2d0uB1 CYS 272 HB3 0.05 0.31 0.18 -0.04 2.97 3.46 2d0uB1 PHE 273 H -0.08 0.47 -0.10 -0.55 8.34 8.08 2d0uB1 PHE 273 HA 0.01 -0.00 0.40 -0.75 4.62 4.27 2d0uB1 PHE 273 HB2 -0.09 0.08 0.11 -0.04 3.15 3.21 2d0uB1 PHE 273 HB3 -0.07 -0.03 -0.01 -0.04 3.06 2.90 2d0uB1 PHE 273 HD2 -0.10 0.01 -0.04 -0.04 7.28 7.11 2d0uB1 PHE 273 HE2 -0.05 -0.02 -0.08 -0.04 7.38 7.20 2d0uB1 PHE 273 HZ -0.04 -0.07 -0.04 -0.04 7.32 7.12 2d0uB1 ASP 274 H 0.11 0.50 -0.23 -0.55 8.40 8.23 2d0uB1 ASP 274 HA 0.07 -0.01 0.41 -0.75 4.63 4.35 2d0uB1 ASP 274 HB2 0.06 0.13 0.15 -0.04 2.71 3.02 2d0uB1 ASP 274 HB3 0.05 -0.00 0.00 -0.04 2.70 2.71 2d0uB1 VAL 275 H 0.03 0.51 -0.18 -0.55 8.24 8.05 2d0uB1 VAL 275 HA 0.03 0.02 0.41 -0.75 4.13 3.84 2d0uB1 VAL 275 HB -0.03 0.14 0.27 -0.04 2.12 2.46 2d0uB1 VAL 275 HG13 -0.03 0.01 -0.17 -0.04 0.97 0.74 2d0uB1 VAL 275 HG23 -0.01 0.05 0.05 -0.04 0.95 1.00 2d0uB1 LEU 276 H 0.02 0.67 0.09 -0.55 8.37 8.61 2d0uB1 LEU 276 HA 0.12 0.03 0.33 -0.75 4.35 4.07 2d0uB1 LEU 276 HB2 0.02 0.03 0.10 -0.04 1.64 1.75 2d0uB1 LEU 276 HB3 0.12 0.04 0.14 -0.04 1.64 1.91 2d0uB1 LEU 276 HG 0.08 -0.04 -0.03 -0.04 1.64 1.60 2d0uB1 LEU 276 HD13 0.07 -0.01 -0.24 -0.04 0.93 0.70 2d0uB1 LEU 276 HD23 -0.10 -0.01 0.04 -0.04 0.89 0.78 2d0uB1 LEU 277 H 0.10 0.61 -0.31 -0.55 8.37 8.21 2d0uB1 LEU 277 HA 0.20 0.01 0.62 -0.75 4.35 4.43 2d0uB1 LEU 277 HB2 0.04 0.09 0.05 -0.04 1.64 1.78 2d0uB1 LEU 277 HB3 -0.04 -0.05 0.12 -0.04 1.64 1.63 2d0uB1 LEU 277 HG 0.08 0.02 -0.00 -0.04 1.64 1.69 2d0uB1 LEU 277 HD13 -0.13 -0.02 -0.14 -0.04 0.93 0.59 2d0uB1 LEU 277 HD23 -0.11 -0.01 -0.03 -0.04 0.89 0.70 2d0uB1 GLY 278 H 0.10 0.87 -0.33 -0.55 8.43 8.52 2d0uB1 GLY 278 HA2 0.07 0.05 0.32 -0.51 4.01 3.94 2d0uB1 GLY 278 HA3 0.10 -0.12 0.43 -0.51 4.01 3.91 2d0uB1 ILE 279 H 0.07 0.75 0.01 -0.55 8.25 8.53 2d0uB1 ILE 279 HA 0.06 0.11 0.65 -0.75 4.18 4.24 2d0uB1 ILE 279 HB 0.05 -0.10 0.14 -0.04 1.89 1.93 2d0uB1 ILE 279 HG12 0.06 0.09 -0.10 -0.04 1.49 1.50 2d0uB1 ILE 279 HG13 0.06 0.04 -0.13 -0.04 1.21 1.13 2d0uB1 ILE 279 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.74 2d0uB1 ILE 279 HD13 0.00 -0.03 -0.01 -0.04 0.88 0.80 2d0uB1 GLN 280 H 0.04 0.23 0.03 -0.55 8.47 8.23 2d0uB1 GLN 280 HA 0.03 0.14 0.56 -0.75 4.36 4.34 2d0uB1 GLN 280 HB2 0.03 0.02 0.17 -0.04 2.15 2.32 2d0uB1 GLN 280 HB3 0.03 -0.08 0.09 -0.04 2.02 2.01 2d0uB1 GLN 280 HG2 0.04 0.11 -0.03 -0.04 2.40 2.47 2d0uB1 GLN 280 HG3 0.03 0.01 0.03 -0.04 2.39 2.42 2d0uB1 GLN 280 HE21 0.03 0.01 -0.09 -0.04 6.97 6.87 2d0uB1 GLN 280 HE22 0.04 0.04 -0.40 -0.04 7.69 7.33 2d0uB1 GLN 281 H 0.03 0.43 -0.20 -0.55 8.47 8.18 2d0uB1 GLN 281 HA 0.02 0.06 0.30 -0.75 4.36 3.99 2d0uB1 GLN 281 HB2 0.03 0.02 0.01 -0.04 2.15 2.17 2d0uB1 GLN 281 HB3 0.03 -0.02 -0.05 -0.04 2.02 1.94 2d0uB1 GLN 281 HG2 0.04 0.05 -0.14 -0.04 2.40 2.30 2d0uB1 GLN 281 HG3 0.05 0.00 -0.06 -0.04 2.39 2.34 2d0uB1 GLN 281 HE21 0.01 0.20 -0.04 -0.04 6.97 7.10 2d0uB1 GLN 281 HE22 0.04 -0.02 -0.09 -0.04 7.69 7.59 2d0uB1 THR 282 H 0.03 0.07 -0.19 -0.55 8.28 7.64 2d0uB1 THR 282 HA 0.03 0.12 0.42 -0.75 4.39 4.21 2d0uB1 THR 282 HB 0.02 -0.02 -0.02 -0.04 4.32 4.26 2d0uB1 THR 282 HG23 0.01 0.01 -0.12 -0.04 1.22 1.07 2d0uB1 ALA 283 H 0.03 0.11 -0.43 -0.55 8.40 7.56 2d0uB1 ALA 283 HA 0.02 0.11 0.52 -0.75 4.34 4.24 2d0uB1 ALA 283 HB3 0.02 0.00 0.04 -0.04 1.41 1.43 2d0uB1 GLY 284 H 0.02 0.07 0.13 -0.55 8.43 8.11 2d0uB1 GLY 284 HA2 0.03 -0.00 0.35 -0.51 4.01 3.88 2d0uB1 GLY 284 HA3 0.03 0.10 0.70 -0.51 4.01 4.34 2d0uB1 GLY 285 H 0.04 0.09 0.16 -0.55 8.43 8.17 2d0uB1 GLY 285 HA2 0.04 0.28 0.82 -0.51 4.01 4.63 2d0uB1 GLY 285 HA3 0.03 -0.00 0.31 -0.51 4.01 3.85 2d0uB1 GLY 286 H 0.05 0.01 -0.04 -0.55 8.43 7.91 2d0uB1 GLY 286 HA2 0.09 0.05 0.35 -0.51 4.01 3.99 2d0uB1 GLY 286 HA3 0.08 0.02 0.31 -0.51 4.01 3.92 2d0uB1 HIS 287 H 0.20 0.13 0.16 -0.55 8.41 8.36 2d0uB1 HIS 287 HA 0.09 0.14 0.40 -0.75 4.63 4.50 2d0uB1 HIS 287 HB2 0.05 0.06 0.13 -0.04 3.26 3.46 2d0uB1 HIS 287 HB3 0.09 -0.05 0.15 -0.04 3.20 3.34 2d0uB1 HIS 287 HD2 0.02 0.03 0.00 -0.04 6.97 6.98 2d0uB1 HIS 287 HE1 -0.22 0.01 -0.09 -0.04 7.75 7.41 2d0uB1 ALA 288 H 0.24 0.05 -0.16 -0.55 8.40 7.99 2d0uB1 ALA 288 HA 0.54 0.06 0.37 -0.75 4.34 4.56 2d0uB1 ALA 288 HB3 0.12 0.02 0.04 -0.04 1.41 1.54 2d0uB1 ALA 289 H 0.11 0.02 -0.26 -0.55 8.40 7.72 2d0uB1 ALA 289 HA 0.08 0.13 0.31 -0.75 4.34 4.11 2d0uB1 ALA 289 HB3 0.05 0.08 -0.19 -0.04 1.41 1.32 2d0uB1 GLN 290 H 0.06 0.49 -0.33 -0.55 8.47 8.15 2d0uB1 GLN 290 HA 0.03 0.05 0.34 -0.75 4.36 4.03 2d0uB1 GLN 290 HB2 0.02 0.05 0.07 -0.04 2.15 2.25 2d0uB1 GLN 290 HB3 0.03 -0.06 -0.04 -0.04 2.02 1.91 2d0uB1 GLN 290 HG2 0.03 -0.04 -0.02 -0.04 2.40 2.33 2d0uB1 GLN 290 HG3 0.05 0.21 -0.16 -0.04 2.39 2.45 2d0uB1 GLN 290 HE21 0.07 -0.14 -0.03 -0.04 6.97 6.82 2d0uB1 GLN 290 HE22 0.07 0.54 -0.10 -0.04 7.69 8.16 2d0uB1 PHE 291 H 0.09 0.49 -0.22 -0.55 8.34 8.15 2d0uB1 PHE 291 HA -0.09 -0.00 0.37 -0.75 4.62 4.14 2d0uB1 PHE 291 HB2 -0.37 0.01 0.10 -0.04 3.15 2.85 2d0uB1 PHE 291 HB3 -0.04 0.15 0.17 -0.04 3.06 3.29 2d0uB1 PHE 291 HD2 -0.11 0.01 -0.06 -0.04 7.28 7.08 2d0uB1 PHE 291 HE2 -0.15 -0.02 -0.09 -0.04 7.38 7.08 2d0uB1 PHE 291 HZ -0.17 -0.05 -0.11 -0.04 7.32 6.95 2d0uB1 LEU 292 H 0.13 0.55 -0.10 -0.55 8.37 8.40 2d0uB1 LEU 292 HA -0.26 0.03 0.40 -0.75 4.35 3.76 2d0uB1 LEU 292 HB2 0.06 0.13 -0.03 -0.04 1.64 1.76 2d0uB1 LEU 292 HB3 0.01 -0.05 -0.08 -0.04 1.64 1.47 2d0uB1 LEU 292 HG 0.35 0.05 -0.02 -0.04 1.64 1.98 2d0uB1 LEU 292 HD13 0.08 -0.01 -0.12 -0.04 0.93 0.84 2d0uB1 LEU 292 HD23 0.09 -0.02 -0.04 -0.04 0.89 0.88 2d0uB1 GLN 293 H -0.01 0.58 -0.25 -0.55 8.47 8.24 2d0uB1 GLN 293 HA -0.02 0.01 0.44 -0.75 4.36 4.03 2d0uB1 GLN 293 HB2 0.01 0.08 0.10 -0.04 2.15 2.29 2d0uB1 GLN 293 HB3 0.00 0.09 0.17 -0.04 2.02 2.24 2d0uB1 GLN 293 HG2 0.01 -0.02 -0.03 -0.04 2.40 2.32 2d0uB1 GLN 293 HG3 -0.00 -0.02 -0.16 -0.04 2.39 2.17 2d0uB1 GLN 293 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 2d0uB1 GLN 293 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.60 2d0uB1 ASP 294 H -0.05 0.64 -0.11 -0.55 8.40 8.33 2d0uB1 ASP 294 HA 0.01 0.01 0.37 -0.75 4.63 4.26 2d0uB1 ASP 294 HB2 0.01 0.13 0.13 -0.04 2.71 2.94 2d0uB1 ASP 294 HB3 -0.05 0.07 0.13 -0.04 2.70 2.81 2d0uB1 MET 295 H -0.26 0.58 -0.16 -0.55 8.47 8.08 2d0uB1 MET 295 HA 0.07 -0.02 0.33 -0.75 4.52 4.15 2d0uB1 MET 295 HB2 -0.29 0.15 0.04 -0.04 2.15 2.01 2d0uB1 MET 295 HB3 -0.22 -0.08 -0.05 -0.04 2.03 1.65 2d0uB1 MET 295 HG2 -1.23 0.35 0.02 -0.04 2.63 1.73 2d0uB1 MET 295 HG3 -0.92 -0.08 -0.15 -0.04 2.56 1.37 2d0uB1 MET 295 HE3 -0.26 -0.01 -0.16 -0.04 2.10 1.64 2d0uB1 ARG 296 H -0.02 0.44 -0.56 -0.55 8.46 7.76 2d0uB1 ARG 296 HA 0.01 -0.00 0.42 -0.75 4.34 4.02 2d0uB1 ARG 296 HB2 -0.00 0.20 0.09 -0.04 1.90 2.14 2d0uB1 ARG 296 HB3 0.01 -0.08 0.09 -0.04 1.80 1.78 2d0uB1 ARG 296 HG2 -0.02 -0.10 0.00 -0.04 1.67 1.51 2d0uB1 ARG 296 HG3 -0.03 0.28 0.10 -0.04 1.67 1.98 2d0uB1 ARG 296 HD2 -0.01 0.03 0.04 -0.04 3.22 3.24 2d0uB1 ARG 296 HD3 -0.00 -0.05 0.01 -0.04 3.22 3.14 2d0uB1 ARG 297 H 0.05 0.58 -0.27 -0.55 8.46 8.27 2d0uB1 ARG 297 HA -0.05 0.06 0.47 -0.75 4.34 4.07 2d0uB1 ARG 297 HB2 -0.09 0.24 0.17 -0.04 1.90 2.18 2d0uB1 ARG 297 HB3 -0.24 -0.06 0.05 -0.04 1.80 1.52 2d0uB1 ARG 297 HG2 -0.04 -0.03 0.05 -0.04 1.67 1.61 2d0uB1 ARG 297 HG3 -0.02 0.03 0.07 -0.04 1.67 1.71 2d0uB1 ARG 297 HD2 -0.03 -0.06 0.01 -0.04 3.22 3.11 2d0uB1 ARG 297 HD3 -0.02 -0.01 0.04 -0.04 3.22 3.19 2d0uB1 TYR 298 H 0.23 0.38 -0.44 -0.55 8.29 7.92 2d0uB1 TYR 298 HA -0.00 0.16 0.74 -0.75 4.56 4.71 2d0uB1 TYR 298 HB2 -0.02 0.13 0.12 -0.04 3.06 3.25 2d0uB1 TYR 298 HB3 0.01 -0.16 0.19 -0.04 2.98 2.98 2d0uB1 TYR 298 HD2 -0.03 0.03 0.01 -0.04 7.15 7.12 2d0uB1 TYR 298 HE2 0.03 0.01 -0.09 -0.04 6.85 6.76 2d0uB1 MET 299 H 0.06 0.41 -0.41 -0.55 8.47 7.99 2d0uB1 MET 299 HA 0.11 0.03 0.87 -0.75 4.52 4.78 2d0uB1 MET 299 HB2 0.06 0.10 0.09 -0.04 2.15 2.36 2d0uB1 MET 299 HB3 0.09 -0.11 0.10 -0.04 2.03 2.07 2d0uB1 MET 299 HG2 0.02 0.15 0.01 -0.04 2.63 2.78 2d0uB1 MET 299 HG3 0.04 0.11 0.04 -0.04 2.56 2.71 2d0uB1 MET 299 HE3 -0.06 -0.00 -0.33 -0.04 2.10 1.66 2d0uB1 PRO 300 HA 0.02 0.27 0.44 -0.51 4.44 4.67 2d0uB1 PRO 300 HB2 -0.39 -0.17 0.14 -0.04 2.28 1.82 2d0uB1 PRO 300 HB3 -0.05 0.07 0.13 -0.04 2.02 2.13 2d0uB1 PRO 300 HG2 -0.00 0.05 0.13 -0.04 2.03 2.17 2d0uB1 PRO 300 HG3 0.05 0.08 0.09 -0.04 2.03 2.21 2d0uB1 PRO 300 HD2 0.23 0.02 0.26 -0.04 3.68 4.16 2d0uB1 PRO 300 HD3 0.14 0.11 0.27 -0.04 3.65 4.12 2d0uB1 PRO 301 HA 0.03 0.10 0.45 -0.51 4.44 4.51 2d0uB1 PRO 301 HB2 -0.01 -0.04 0.03 -0.04 2.28 2.22 2d0uB1 PRO 301 HB3 0.01 0.13 0.19 -0.04 2.02 2.30 2d0uB1 PRO 301 HG2 -0.01 -0.24 0.13 -0.04 2.03 1.87 2d0uB1 PRO 301 HG3 0.02 0.15 0.09 -0.04 2.03 2.24 2d0uB1 PRO 301 HD2 0.03 -0.02 0.27 -0.04 3.68 3.93 2d0uB1 PRO 301 HD3 0.02 0.45 0.30 -0.04 3.65 4.38 2d0uB1 ALA 302 H -0.05 0.15 -0.17 -0.55 8.40 7.78 2d0uB1 ALA 302 HA -0.03 0.03 0.36 -0.75 4.34 3.94 2d0uB1 ALA 302 HB3 -0.28 -0.01 -0.08 -0.04 1.41 1.00 2d0uB1 HIS 303 H 0.03 0.19 -0.27 -0.55 8.41 7.81 2d0uB1 HIS 303 HA 0.29 0.06 0.52 -0.75 4.63 4.74 2d0uB1 HIS 303 HB2 0.06 0.18 0.14 -0.04 3.26 3.61 2d0uB1 HIS 303 HB3 -0.05 -0.11 0.05 -0.04 3.20 3.05 2d0uB1 HIS 303 HD2 0.28 0.21 -0.06 -0.04 6.97 7.36 2d0uB1 HIS 303 HE1 0.26 0.34 0.21 -0.04 7.75 8.52 2d0uB1 ARG 304 H 0.14 0.58 -0.09 -0.55 8.46 8.54 2d0uB1 ARG 304 HA 0.09 -0.02 0.50 -0.75 4.34 4.15 2d0uB1 ARG 304 HB2 0.04 -0.08 0.09 -0.04 1.90 1.91 2d0uB1 ARG 304 HB3 0.05 0.13 0.10 -0.04 1.80 2.05 2d0uB1 ARG 304 HG2 0.05 0.07 0.11 -0.04 1.67 1.86 2d0uB1 ARG 304 HG3 0.05 -0.05 -0.06 -0.04 1.67 1.57 2d0uB1 ARG 304 HD2 0.02 -0.08 -0.00 -0.04 3.22 3.11 2d0uB1 ARG 304 HD3 0.02 -0.09 -0.04 -0.04 3.22 3.07 2d0uB1 ASN 305 H 0.16 0.56 -0.30 -0.55 8.53 8.41 2d0uB1 ASN 305 HA 0.11 0.01 0.40 -0.75 4.76 4.52 2d0uB1 ASN 305 HB2 0.23 0.20 0.16 -0.04 2.88 3.42 2d0uB1 ASN 305 HB3 0.20 -0.09 0.02 -0.04 2.79 2.88 2d0uB1 ASN 305 HD21 -0.00 -0.04 -0.08 -0.04 7.03 6.86 2d0uB1 ASN 305 HD22 -0.02 -0.03 -0.05 -0.04 7.74 7.60 2d0uB1 PHE 306 H 0.41 0.43 -0.20 -0.55 8.34 8.42 2d0uB1 PHE 306 HA -0.58 -0.01 0.40 -0.75 4.62 3.68 2d0uB1 PHE 306 HB2 0.05 0.04 0.13 -0.04 3.15 3.32 2d0uB1 PHE 306 HB3 0.12 0.19 0.22 -0.04 3.06 3.55 2d0uB1 PHE 306 HD2 -0.56 0.00 -0.06 -0.04 7.28 6.62 2d0uB1 PHE 306 HE2 -0.15 -0.03 -0.07 -0.04 7.38 7.09 2d0uB1 PHE 306 HZ -0.14 -0.00 -0.05 -0.04 7.32 7.09 2d0uB1 LEU 307 H 0.15 0.54 -0.08 -0.55 8.37 8.43 2d0uB1 LEU 307 HA -0.18 -0.02 0.35 -0.75 4.35 3.74 2d0uB1 LEU 307 HB2 0.02 0.17 0.19 -0.04 1.64 1.98 2d0uB1 LEU 307 HB3 -0.03 -0.04 -0.02 -0.04 1.64 1.51 2d0uB1 LEU 307 HG 0.07 0.12 0.06 -0.04 1.64 1.84 2d0uB1 LEU 307 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.82 2d0uB1 LEU 307 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.84 2d0uB1 CYS 308 H -0.01 0.51 -0.25 -0.55 8.50 8.21 2d0uB1 CYS 308 HA -0.05 0.02 0.49 -0.75 4.58 4.29 2d0uB1 CYS 308 HB2 -0.00 -0.01 0.07 -0.04 2.97 2.99 2d0uB1 CYS 308 HB3 0.02 0.11 0.14 -0.04 2.97 3.20 2d0uB1 SER 309 H -0.09 0.60 -0.12 -0.55 8.46 8.31 2d0uB1 SER 309 HA -0.06 -0.00 0.38 -0.75 4.49 4.06 2d0uB1 SER 309 HB2 0.06 -0.07 0.08 -0.04 3.95 3.98 2d0uB1 SER 309 HB3 0.01 0.19 0.18 -0.04 3.93 4.28 2d0uB1 LEU 310 H -0.34 0.41 -0.40 -0.55 8.37 7.50 2d0uB1 LEU 310 HA -0.30 0.02 0.41 -0.75 4.35 3.72 2d0uB1 LEU 310 HB2 -0.27 0.26 0.16 -0.04 1.64 1.75 2d0uB1 LEU 310 HB3 -0.13 -0.06 -0.07 -0.04 1.64 1.34 2d0uB1 LEU 310 HG -1.01 0.12 0.01 -0.04 1.64 0.72 2d0uB1 LEU 310 HD13 -0.22 -0.04 0.02 -0.04 0.93 0.65 2d0uB1 LEU 310 HD23 -0.09 -0.02 -0.03 -0.04 0.89 0.71 2d0uB1 GLU 311 H -0.12 0.32 -0.15 -0.55 8.60 8.10 2d0uB1 GLU 311 HA -0.05 0.02 0.37 -0.75 4.29 3.88 2d0uB1 GLU 311 HB2 -0.05 0.15 0.14 -0.04 2.09 2.28 2d0uB1 GLU 311 HB3 -0.03 -0.07 0.05 -0.04 1.99 1.90 2d0uB1 GLU 311 HG2 -0.03 -0.06 0.03 -0.04 2.34 2.25 2d0uB1 GLU 311 HG3 -0.06 0.23 0.09 -0.04 2.34 2.56 2d0uB1 SER 312 H -0.11 0.29 -0.58 -0.55 8.46 7.51 2d0uB1 SER 312 HA -0.06 0.06 0.63 -0.75 4.49 4.37 2d0uB1 SER 312 HB2 -0.05 -0.11 0.11 -0.04 3.95 3.86 2d0uB1 SER 312 HB3 -0.06 -0.00 0.04 -0.04 3.93 3.88 2d0uB1 ASN 313 H -0.19 0.46 -0.33 -0.55 8.53 7.92 2d0uB1 ASN 313 HA -0.22 0.07 0.74 -0.75 4.76 4.60 2d0uB1 ASN 313 HB2 -0.64 0.18 0.16 -0.04 2.88 2.54 2d0uB1 ASN 313 HB3 -0.96 -0.01 0.09 -0.04 2.79 1.87 2d0uB1 ASN 313 HD21 -0.41 -0.06 -0.06 -0.04 7.03 6.45 2d0uB1 ASN 313 HD22 -0.61 -0.02 0.04 -0.04 7.74 7.10 2d0uB1 PRO 314 HA 0.03 0.04 0.51 -0.51 4.44 4.51 2d0uB1 PRO 314 HB2 0.12 0.01 -0.05 -0.04 2.28 2.31 2d0uB1 PRO 314 HB3 0.05 0.02 0.08 -0.04 2.02 2.13 2d0uB1 PRO 314 HG2 0.18 -0.00 0.05 -0.04 2.03 2.21 2d0uB1 PRO 314 HG3 0.08 0.03 0.05 -0.04 2.03 2.14 2d0uB1 PRO 314 HD2 -0.21 0.07 0.23 -0.04 3.68 3.72 2d0uB1 PRO 314 HD3 -0.06 0.14 0.18 -0.04 3.65 3.87 2d0uB1 SER 315 H 0.07 0.08 0.14 -0.55 8.46 8.21 2d0uB1 SER 315 HA 0.12 0.22 0.47 -0.75 4.49 4.54 2d0uB1 SER 315 HB2 0.05 0.17 0.14 -0.04 3.95 4.27 2d0uB1 SER 315 HB3 0.06 -0.03 0.20 -0.04 3.93 4.12 2d0uB1 VAL 316 H 0.13 0.38 0.24 -0.55 8.24 8.45 2d0uB1 VAL 316 HA -0.00 0.05 0.37 -0.75 4.13 3.80 2d0uB1 VAL 316 HB 0.09 0.13 0.16 -0.04 2.12 2.46 2d0uB1 VAL 316 HG13 -0.02 -0.03 -0.09 -0.04 0.97 0.80 2d0uB1 VAL 316 HG23 -0.10 0.02 0.07 -0.04 0.95 0.90 2d0uB1 ARG 317 H 0.05 0.18 -0.18 -0.55 8.46 7.95 2d0uB1 ARG 317 HA -0.49 0.06 0.39 -0.75 4.34 3.54 2d0uB1 ARG 317 HB2 0.05 0.24 0.03 -0.04 1.90 2.18 2d0uB1 ARG 317 HB3 0.00 -0.08 0.06 -0.04 1.80 1.75 2d0uB1 ARG 317 HG2 -0.07 -0.06 -0.17 -0.04 1.67 1.33 2d0uB1 ARG 317 HG3 -0.33 -0.06 0.02 -0.04 1.67 1.25 2d0uB1 ARG 317 HD2 0.22 0.21 0.07 -0.04 3.22 3.67 2d0uB1 ARG 317 HD3 0.06 0.00 0.05 -0.04 3.22 3.29 2d0uB1 GLU 318 H 0.02 0.10 -0.20 -0.55 8.60 7.97 2d0uB1 GLU 318 HA -0.02 0.05 0.34 -0.75 4.29 3.91 2d0uB1 GLU 318 HB2 0.04 0.08 0.10 -0.04 2.09 2.28 2d0uB1 GLU 318 HB3 0.01 0.00 0.03 -0.04 1.99 1.99 2d0uB1 GLU 318 HG2 0.02 -0.02 0.07 -0.04 2.34 2.37 2d0uB1 GLU 318 HG3 0.01 0.02 0.05 -0.04 2.34 2.38 2d0uB1 PHE 319 H 0.16 0.44 -0.38 -0.55 8.34 8.00 2d0uB1 PHE 319 HA -0.02 0.02 0.35 -0.75 4.62 4.21 2d0uB1 PHE 319 HB2 0.01 0.07 0.04 -0.04 3.15 3.22 2d0uB1 PHE 319 HB3 -0.02 0.14 0.16 -0.04 3.06 3.29 2d0uB1 PHE 319 HD2 -0.00 0.03 -0.40 -0.04 7.28 6.86 2d0uB1 PHE 319 HE2 0.00 0.14 0.02 -0.04 7.38 7.51 2d0uB1 PHE 319 HZ 0.00 -0.04 -0.08 -0.04 7.32 7.16 2d0uB1 VAL 320 H 0.11 0.67 0.01 -0.55 8.24 8.48 2d0uB1 VAL 320 HA 0.20 -0.04 0.37 -0.75 4.13 3.91 2d0uB1 VAL 320 HB -0.26 0.14 0.13 -0.04 2.12 2.09 2d0uB1 VAL 320 HG13 -0.05 -0.04 -0.24 -0.04 0.97 0.61 2d0uB1 VAL 320 HG23 -0.00 0.00 -0.01 -0.04 0.95 0.90 2d0uB1 LEU 321 H -0.06 0.56 -0.30 -0.55 8.37 8.03 2d0uB1 LEU 321 HA -0.04 -0.02 0.45 -0.75 4.35 3.98 2d0uB1 LEU 321 HB2 -0.05 0.13 0.14 -0.04 1.64 1.82 2d0uB1 LEU 321 HB3 -0.04 -0.06 -0.03 -0.04 1.64 1.47 2d0uB1 LEU 321 HG -0.14 0.06 0.01 -0.04 1.64 1.54 2d0uB1 LEU 321 HD13 -0.04 -0.01 -0.05 -0.04 0.93 0.78 2d0uB1 LEU 321 HD23 -0.04 -0.02 0.03 -0.04 0.89 0.82 2d0uB1 SER 322 H -0.04 0.53 -0.16 -0.55 8.46 8.23 2d0uB1 SER 322 HA -0.05 -0.00 0.42 -0.75 4.49 4.10 2d0uB1 SER 322 HB2 -0.09 -0.11 0.19 -0.04 3.95 3.89 2d0uB1 SER 322 HB3 -0.07 0.08 0.16 -0.04 3.93 4.05 2d0uB1 LYS 323 H -0.03 0.33 -0.74 -0.55 8.42 7.43 2d0uB1 LYS 323 HA -0.06 0.21 1.05 -0.75 4.32 4.77 2d0uB1 LYS 323 HB2 0.02 -0.01 0.26 -0.04 1.87 2.11 2d0uB1 LYS 323 HB3 -0.01 -0.09 0.08 -0.04 1.79 1.73 2d0uB1 LYS 323 HG2 -0.16 0.29 -0.15 -0.04 1.46 1.39 2d0uB1 LYS 323 HG3 0.04 -0.10 -0.04 -0.04 1.46 1.33 2d0uB1 LYS 323 HD2 -0.08 -0.09 -0.02 -0.04 1.69 1.46 2d0uB1 LYS 323 HD3 -0.14 0.11 -0.08 -0.04 1.68 1.54 2d0uB1 LYS 323 HE2 -0.67 -0.03 -0.05 -0.04 2.99 2.20 2d0uB1 LYS 323 HE3 -0.26 -0.03 -0.02 -0.04 2.99 2.64 2d0uB1 GLY 324 H -0.02 0.19 -0.05 -0.55 8.43 8.00 2d0uB1 GLY 324 HA2 -0.01 0.01 0.24 -0.51 4.01 3.75 2d0uB1 GLY 324 HA3 -0.01 -0.04 0.41 -0.51 4.01 3.87 2d0uB1 ASP 325 H 0.01 0.35 0.36 -0.55 8.40 8.57 2d0uB1 ASP 325 HA 0.01 0.07 0.96 -0.75 4.63 4.92 2d0uB1 ASP 325 HB2 0.02 0.09 0.01 -0.04 2.71 2.78 2d0uB1 ASP 325 HB3 0.04 0.07 0.29 -0.04 2.70 3.06 2d0uB1 ALA 326 H 0.01 0.26 0.14 -0.55 8.40 8.26 2d0uB1 ALA 326 HA 0.02 0.08 0.35 -0.75 4.34 4.04 2d0uB1 ALA 326 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 2d0uB1 GLY 327 H 0.01 0.11 -0.10 -0.55 8.43 7.90 2d0uB1 GLY 327 HA2 0.01 0.06 0.35 -0.51 4.01 3.92 2d0uB1 GLY 327 HA3 0.01 0.05 0.28 -0.51 4.01 3.85 2d0uB1 LEU 328 H 0.03 0.13 -0.22 -0.55 8.37 7.76 2d0uB1 LEU 328 HA 0.03 0.00 0.41 -0.75 4.35 4.04 2d0uB1 LEU 328 HB2 0.05 0.18 0.20 -0.04 1.64 2.03 2d0uB1 LEU 328 HB3 0.05 0.03 -0.00 -0.04 1.64 1.68 2d0uB1 LEU 328 HG 0.05 -0.10 0.04 -0.04 1.64 1.58 2d0uB1 LEU 328 HD13 0.14 0.02 0.02 -0.04 0.93 1.07 2d0uB1 LEU 328 HD23 0.01 0.01 -0.03 -0.04 0.89 0.83 2d0uB1 ARG 329 H 0.04 0.50 0.03 -0.55 8.46 8.48 2d0uB1 ARG 329 HA 0.06 0.05 0.37 -0.75 4.34 4.07 2d0uB1 ARG 329 HB2 0.03 0.00 0.14 -0.04 1.90 2.04 2d0uB1 ARG 329 HB3 0.05 -0.05 -0.01 -0.04 1.80 1.74 2d0uB1 ARG 329 HG2 -0.01 0.05 -0.05 -0.04 1.67 1.62 2d0uB1 ARG 329 HG3 0.01 0.08 -0.04 -0.04 1.67 1.69 2d0uB1 ARG 329 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.15 2d0uB1 ARG 329 HD3 -0.00 0.07 -0.05 -0.04 3.22 3.20 2d0uB1 GLU 330 H 0.04 0.70 -0.12 -0.55 8.60 8.67 2d0uB1 GLU 330 HA 0.04 -0.04 0.39 -0.75 4.29 3.93 2d0uB1 GLU 330 HB2 0.02 0.19 0.15 -0.04 2.09 2.41 2d0uB1 GLU 330 HB3 0.01 -0.04 -0.02 -0.04 1.99 1.90 2d0uB1 GLU 330 HG2 0.01 -0.03 0.01 -0.04 2.34 2.29 2d0uB1 GLU 330 HG3 0.02 -0.03 0.02 -0.04 2.34 2.31 2d0uB1 ALA 331 H 0.03 0.60 0.02 -0.55 8.40 8.50 2d0uB1 ALA 331 HA -0.01 -0.02 0.40 -0.75 4.34 3.97 2d0uB1 ALA 331 HB3 0.01 -0.00 0.11 -0.04 1.41 1.48 2d0uB1 TYR 332 H 0.15 0.72 -0.18 -0.55 8.29 8.43 2d0uB1 TYR 332 HA -0.03 0.00 0.46 -0.75 4.56 4.23 2d0uB1 TYR 332 HB2 -0.01 -0.04 0.07 -0.04 3.06 3.03 2d0uB1 TYR 332 HB3 -0.00 0.16 0.23 -0.04 2.98 3.32 2d0uB1 TYR 332 HD2 -0.01 -0.04 -0.06 -0.04 7.15 7.01 2d0uB1 TYR 332 HE2 0.01 0.09 -0.01 -0.04 6.85 6.90 2d0uB1 ASP 333 H 0.12 0.73 0.08 -0.55 8.40 8.79 2d0uB1 ASP 333 HA -0.12 0.00 0.47 -0.75 4.63 4.23 2d0uB1 ASP 333 HB2 0.04 0.11 0.22 -0.04 2.71 3.04 2d0uB1 ASP 333 HB3 -0.00 -0.03 0.02 -0.04 2.70 2.64 2d0uB1 ALA 334 H -0.04 0.66 -0.25 -0.55 8.40 8.22 2d0uB1 ALA 334 HA -0.06 -0.05 0.32 -0.75 4.34 3.80 2d0uB1 ALA 334 HB3 -0.06 0.08 0.11 -0.04 1.41 1.50 2d0uB1 CYS 335 H -0.17 0.44 -0.24 -0.55 8.50 7.98 2d0uB1 CYS 335 HA -0.18 -0.02 0.47 -0.75 4.58 4.10 2d0uB1 CYS 335 HB2 -0.28 0.18 0.16 -0.04 2.97 2.99 2d0uB1 CYS 335 HB3 -0.21 -0.06 -0.01 -0.04 2.97 2.66 2d0uB1 VAL 336 H -0.31 0.45 -0.02 -0.55 8.24 7.80 2d0uB1 VAL 336 HA -0.16 0.01 0.44 -0.75 4.13 3.67 2d0uB1 VAL 336 HB -0.19 0.01 0.17 -0.04 2.12 2.07 2d0uB1 VAL 336 HG13 -0.05 -0.02 -0.15 -0.04 0.97 0.70 2d0uB1 VAL 336 HG23 -0.39 0.04 -0.02 -0.04 0.95 0.53 2d0uB1 LYS 337 H -0.11 0.99 -0.04 -0.55 8.42 8.70 2d0uB1 LYS 337 HA -0.05 -0.02 0.36 -0.75 4.32 3.86 2d0uB1 LYS 337 HB2 -0.06 0.16 0.05 -0.04 1.87 1.98 2d0uB1 LYS 337 HB3 -0.06 0.03 -0.00 -0.04 1.79 1.72 2d0uB1 LYS 337 HG2 -0.03 -0.01 0.04 -0.04 1.46 1.43 2d0uB1 LYS 337 HG3 -0.03 -0.03 -0.02 -0.04 1.46 1.34 2d0uB1 LYS 337 HD2 -0.03 -0.02 -0.07 -0.04 1.69 1.52 2d0uB1 LYS 337 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.60 2d0uB1 LYS 337 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.89 2d0uB1 LYS 337 HE3 -0.03 0.03 -0.04 -0.04 2.99 2.91 2d0uB1 ALA 338 H -0.11 0.52 -0.28 -0.55 8.40 7.98 2d0uB1 ALA 338 HA -0.08 -0.03 0.33 -0.75 4.34 3.81 2d0uB1 ALA 338 HB3 -0.15 0.05 0.06 -0.04 1.41 1.32 2d0uB1 LEU 339 H -0.11 0.48 -0.23 -0.55 8.37 7.96 2d0uB1 LEU 339 HA -0.07 0.00 0.48 -0.75 4.35 4.01 2d0uB1 LEU 339 HB2 -0.05 0.19 0.16 -0.04 1.64 1.90 2d0uB1 LEU 339 HB3 0.00 -0.08 -0.03 -0.04 1.64 1.49 2d0uB1 LEU 339 HG -0.16 0.15 0.02 -0.04 1.64 1.61 2d0uB1 LEU 339 HD13 0.00 -0.01 -0.11 -0.04 0.93 0.77 2d0uB1 LEU 339 HD23 -0.18 -0.03 -0.02 -0.04 0.89 0.62 2d0uB1 VAL 340 H -0.03 0.58 -0.03 -0.55 8.24 8.20 2d0uB1 VAL 340 HA 0.02 -0.02 0.40 -0.75 4.13 3.78 2d0uB1 VAL 340 HB 0.01 -0.05 0.07 -0.04 2.12 2.10 2d0uB1 VAL 340 HG13 -0.02 0.09 -0.01 -0.04 0.97 0.99 2d0uB1 VAL 340 HG23 -0.00 0.04 -0.09 -0.04 0.95 0.85 2d0uB1 SER 341 H -0.01 0.64 -0.22 -0.55 8.46 8.32 2d0uB1 SER 341 HA 0.02 -0.03 0.35 -0.75 4.49 4.07 2d0uB1 SER 341 HB2 -0.03 0.20 0.16 -0.04 3.95 4.24 2d0uB1 SER 341 HB3 -0.02 -0.07 -0.01 -0.04 3.93 3.80 2d0uB1 LEU 342 H 0.03 0.54 -0.18 -0.55 8.37 8.20 2d0uB1 LEU 342 HA 0.09 -0.01 0.44 -0.75 4.35 4.12 2d0uB1 LEU 342 HB2 0.11 0.17 0.24 -0.04 1.64 2.12 2d0uB1 LEU 342 HB3 0.38 -0.09 -0.04 -0.04 1.64 1.85 2d0uB1 LEU 342 HG 0.02 0.09 0.10 -0.04 1.64 1.80 2d0uB1 LEU 342 HD13 -0.15 -0.01 -0.01 -0.04 0.93 0.73 2d0uB1 LEU 342 HD23 0.30 -0.04 -0.07 -0.04 0.89 1.03 2d0uB1 ARG 343 H 0.11 0.73 -0.03 -0.55 8.46 8.71 2d0uB1 ARG 343 HA 0.14 -0.03 0.46 -0.75 4.34 4.16 2d0uB1 ARG 343 HB2 0.06 0.10 0.17 -0.04 1.90 2.19 2d0uB1 ARG 343 HB3 0.06 -0.07 -0.00 -0.04 1.80 1.74 2d0uB1 ARG 343 HG2 0.09 -0.08 -0.02 -0.04 1.67 1.62 2d0uB1 ARG 343 HG3 0.15 0.18 0.04 -0.04 1.67 1.99 2d0uB1 ARG 343 HD2 0.05 0.04 -0.14 -0.04 3.22 3.13 2d0uB1 ARG 343 HD3 0.02 -0.05 -0.16 -0.04 3.22 2.98 2d0uB1 SER 344 H 0.07 0.98 -0.00 -0.55 8.46 8.96 2d0uB1 SER 344 HA 0.04 -0.04 0.40 -0.75 4.49 4.13 2d0uB1 SER 344 HB2 0.06 0.13 0.15 -0.04 3.95 4.25 2d0uB1 SER 344 HB3 0.04 -0.07 0.02 -0.04 3.93 3.88 2d0uB1 TYR 345 H 0.14 0.65 -0.20 -0.55 8.29 8.33 2d0uB1 TYR 345 HA -0.05 -0.03 0.40 -0.75 4.56 4.13 2d0uB1 TYR 345 HB2 -0.06 0.08 0.14 -0.04 3.06 3.19 2d0uB1 TYR 345 HB3 -0.22 0.13 0.15 -0.04 2.98 3.00 2d0uB1 TYR 345 HD2 -0.52 0.01 -0.07 -0.04 7.15 6.52 2d0uB1 TYR 345 HE2 -0.00 0.03 -0.12 -0.04 6.85 6.71 2d0uB1 HIS 346 H 0.10 0.61 -0.14 -0.55 8.41 8.43 2d0uB1 HIS 346 HA -0.23 -0.02 0.40 -0.75 4.63 4.02 2d0uB1 HIS 346 HB2 0.08 0.10 0.13 -0.04 3.26 3.53 2d0uB1 HIS 346 HB3 0.04 0.17 0.19 -0.04 3.20 3.55 2d0uB1 HIS 346 HD2 0.45 0.01 -0.01 -0.04 6.97 7.38 2d0uB1 HIS 346 HE1 0.11 -0.02 -0.07 -0.04 7.75 7.73 2d0uB1 LEU 347 H 0.04 0.64 -0.20 -0.55 8.37 8.31 2d0uB1 LEU 347 HA -0.02 -0.05 0.43 -0.75 4.35 3.95 2d0uB1 LEU 347 HB2 0.01 0.29 0.21 -0.04 1.64 2.11 2d0uB1 LEU 347 HB3 -0.01 -0.06 -0.02 -0.04 1.64 1.51 2d0uB1 LEU 347 HG 0.08 0.09 -0.02 -0.04 1.64 1.75 2d0uB1 LEU 347 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.83 2d0uB1 LEU 347 HD23 0.04 -0.04 0.02 -0.04 0.89 0.87 2d0uB1 GLN 348 H -0.12 0.50 -0.07 -0.55 8.47 8.23 2d0uB1 GLN 348 HA -0.08 -0.03 0.44 -0.75 4.36 3.93 2d0uB1 GLN 348 HB2 -0.35 0.25 0.20 -0.04 2.15 2.21 2d0uB1 GLN 348 HB3 -0.17 -0.06 0.04 -0.04 2.02 1.80 2d0uB1 GLN 348 HG2 -0.06 -0.06 0.06 -0.04 2.40 2.30 2d0uB1 GLN 348 HG3 -0.06 0.10 0.09 -0.04 2.39 2.48 2d0uB1 GLN 348 HE21 0.09 -0.02 -0.05 -0.04 6.97 6.95 2d0uB1 GLN 348 HE22 0.03 0.04 -0.12 -0.04 7.69 7.59 2d0uB1 ILE 349 H -0.29 0.46 -0.35 -0.55 8.25 7.52 2d0uB1 ILE 349 HA -0.04 0.00 0.38 -0.75 4.18 3.77 2d0uB1 ILE 349 HB -0.31 0.27 0.21 -0.04 1.89 2.01 2d0uB1 ILE 349 HG12 -0.70 0.26 0.04 -0.04 1.49 1.05 2d0uB1 ILE 349 HG13 -0.43 -0.04 -0.05 -0.04 1.21 0.65 2d0uB1 ILE 349 HG23 -0.22 -0.03 -0.15 -0.04 0.93 0.49 2d0uB1 ILE 349 HD13 -0.26 -0.02 -0.04 -0.04 0.88 0.52 2d0uB1 VAL 350 H -0.18 0.57 -0.00 -0.55 8.24 8.07 2d0uB1 VAL 350 HA -0.04 0.03 0.40 -0.75 4.13 3.76 2d0uB1 VAL 350 HB -0.05 0.08 0.15 -0.04 2.12 2.27 2d0uB1 VAL 350 HG13 0.03 -0.03 -0.08 -0.04 0.97 0.84 2d0uB1 VAL 350 HG23 -0.23 0.08 0.00 -0.04 0.95 0.77 2d0uB1 THR 351 H -0.05 0.70 -0.10 -0.55 8.28 8.28 2d0uB1 THR 351 HA -0.03 -0.09 0.41 -0.75 4.39 3.93 2d0uB1 THR 351 HB -0.05 0.29 0.25 -0.04 4.32 4.77 2d0uB1 THR 351 HG23 -0.05 -0.02 -0.09 -0.04 1.22 1.02 2d0uB1 LYS 352 H -0.02 0.55 -0.13 -0.55 8.42 8.27 2d0uB1 LYS 352 HA -0.10 -0.02 0.44 -0.75 4.32 3.89 2d0uB1 LYS 352 HB2 -0.03 -0.03 0.13 -0.04 1.87 1.89 2d0uB1 LYS 352 HB3 0.08 0.11 0.19 -0.04 1.79 2.13 2d0uB1 LYS 352 HG2 -0.82 0.03 -0.31 -0.04 1.46 0.31 2d0uB1 LYS 352 HG3 -0.26 -0.07 0.05 -0.04 1.46 1.15 2d0uB1 LYS 352 HD2 0.05 -0.03 0.02 -0.04 1.69 1.70 2d0uB1 LYS 352 HD3 0.37 0.02 0.00 -0.04 1.68 2.03 2d0uB1 LYS 352 HE2 -0.37 0.05 0.04 -0.04 2.99 2.67 2d0uB1 LYS 352 HE3 -0.17 -0.06 0.05 -0.04 2.99 2.77 2d0uB1 TYR 353 H 0.15 0.67 -0.05 -0.55 8.29 8.51 2d0uB1 TYR 353 HA -0.01 0.12 0.90 -0.75 4.56 4.82 2d0uB1 TYR 353 HB2 -0.23 0.09 0.07 -0.04 3.06 2.96 2d0uB1 TYR 353 HB3 -0.34 -0.07 0.14 -0.04 2.98 2.67 2d0uB1 TYR 353 HD2 -0.18 0.11 0.00 -0.04 7.15 7.05 2d0uB1 TYR 353 HE2 -0.15 -0.05 -0.27 -0.04 6.85 6.34 2d0uB1 ILE 354 H 0.01 0.32 -0.26 -0.55 8.25 7.77 2d0uB1 ILE 354 HA 0.10 0.16 0.79 -0.75 4.18 4.48 2d0uB1 ILE 354 HB 0.08 0.01 0.09 -0.04 1.89 2.02 2d0uB1 ILE 354 HG12 0.47 0.10 0.06 -0.04 1.49 2.08 2d0uB1 ILE 354 HG13 0.26 -0.06 -0.61 -0.04 1.21 0.76 2d0uB1 ILE 354 HG23 0.15 -0.01 -0.11 -0.04 0.93 0.91 2d0uB1 ILE 354 HD13 0.20 -0.03 -0.04 -0.04 0.88 0.96 2d0uB1 LEU 355 H -0.03 0.29 0.17 -0.55 8.37 8.25 2d0uB1 LEU 355 HA -0.08 0.02 0.38 -0.75 4.35 3.91 2d0uB1 LEU 355 HB2 -0.05 0.12 0.29 -0.04 1.64 1.95 2d0uB1 LEU 355 HB3 -0.05 -0.02 0.06 -0.04 1.64 1.59 2d0uB1 LEU 355 HG -0.01 0.02 -0.02 -0.04 1.64 1.58 2d0uB1 LEU 355 HD13 -0.02 -0.02 0.03 -0.04 0.93 0.88 2d0uB1 LEU 355 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 2d0uB1 ILE 356 H -0.10 0.58 0.07 -0.55 8.25 8.25 2d0uB1 ILE 356 HA -0.10 0.01 0.42 -0.75 4.18 3.75 2d0uB1 ILE 356 HB -0.12 0.18 0.17 -0.04 1.89 2.08 2d0uB1 ILE 356 HG12 -0.07 -0.04 0.02 -0.04 1.49 1.35 2d0uB1 ILE 356 HG13 -0.08 0.06 0.02 -0.04 1.21 1.17 2d0uB1 ILE 356 HG23 -0.10 -0.02 -0.12 -0.04 0.93 0.65 2d0uB1 ILE 356 HD13 -0.07 -0.02 -0.01 -0.04 0.88 0.74 2d0uB1 PRO 357 HA -0.20 -0.04 0.34 -0.51 4.44 4.04 2d0uB1 PRO 357 HB2 -0.72 0.13 -0.08 -0.04 2.28 1.57 2d0uB1 PRO 357 HB3 -0.16 -0.04 -0.04 -0.04 2.02 1.74 2d0uB1 PRO 357 HG2 -0.06 0.07 -0.15 -0.04 2.03 1.86 2d0uB1 PRO 357 HG3 -0.12 -0.09 -0.04 -0.04 2.03 1.74 2d0uB1 PRO 357 HD2 -0.17 -0.07 -0.52 -0.04 3.68 2.88 2d0uB1 PRO 357 HD3 -0.15 0.18 0.05 -0.04 3.65 3.69 2d0uB1 ALA 358 H -0.54 0.67 -0.35 -0.55 8.40 7.63 2d0uB1 ALA 358 HA -0.51 0.05 0.50 -0.75 4.34 3.62 2d0uB1 ALA 358 HB3 -0.27 -0.01 0.07 -0.04 1.41 1.16 2d0uB1 SER 359 H -0.18 0.53 -0.26 -0.55 8.46 8.00 2d0uB1 SER 359 HA -0.07 0.09 0.70 -0.75 4.49 4.46 2d0uB1 SER 359 HB2 -0.06 -0.11 0.19 -0.04 3.95 3.93 2d0uB1 SER 359 HB3 -0.08 -0.00 0.12 -0.04 3.93 3.93 2d0uB1 GLN 360 H -0.11 0.28 -0.58 -0.55 8.47 7.53 2d0uB1 GLN 360 HA -0.04 0.13 0.55 -0.75 4.36 4.25 2d0uB1 GLN 360 HB2 -0.03 -0.06 0.04 -0.04 2.15 2.05 2d0uB1 GLN 360 HB3 -0.05 0.02 -0.11 -0.04 2.02 1.85 2d0uB1 GLN 360 HG2 -0.11 0.17 -0.12 -0.04 2.40 2.30 2d0uB1 GLN 360 HG3 -0.07 0.05 0.03 -0.04 2.39 2.36 2d0uB1 GLN 360 HE21 -0.06 -0.06 -0.07 -0.04 6.97 6.74 2d0uB1 GLN 360 HE22 -0.06 -0.00 -0.05 -0.04 7.69 7.54 2d0uB1 GLY 380 HA2 -0.01 0.03 0.24 -0.51 4.01 3.76 2d0uB1 GLY 380 HA3 -0.01 0.05 0.23 -0.51 4.01 3.78 2d0uB1 GLY 381 H -0.00 0.25 0.09 -0.55 8.43 8.22 2d0uB1 GLY 381 HA2 -0.00 0.10 0.54 -0.51 4.01 4.13 2d0uB1 GLY 381 HA3 0.01 0.11 0.38 -0.51 4.01 4.00 2d0uB1 THR 382 H -0.01 0.34 -0.82 -0.55 8.28 7.24 2d0uB1 THR 382 HA 0.00 0.13 0.74 -0.75 4.39 4.50 2d0uB1 THR 382 HB -0.00 -0.03 0.04 -0.04 4.32 4.29 2d0uB1 THR 382 HG23 -0.01 0.03 -0.06 -0.04 1.22 1.13 2d0uB1 ASP 383 H -0.02 0.43 0.03 -0.55 8.40 8.29 2d0uB1 ASP 383 HA -0.03 0.05 0.38 -0.75 4.63 4.28 2d0uB1 ASP 383 HB2 -0.06 0.05 0.02 -0.04 2.71 2.68 2d0uB1 ASP 383 HB3 -0.14 -0.01 0.04 -0.04 2.70 2.55 2d0uB1 LEU 384 H 0.01 0.11 -0.72 -0.55 8.37 7.22 2d0uB1 LEU 384 HA 0.05 0.07 0.34 -0.75 4.35 4.06 2d0uB1 LEU 384 HB2 0.01 0.03 0.02 -0.04 1.64 1.66 2d0uB1 LEU 384 HB3 0.03 0.19 0.07 -0.04 1.64 1.89 2d0uB1 LEU 384 HG 0.08 -0.03 -0.25 -0.04 1.64 1.40 2d0uB1 LEU 384 HD13 0.08 -0.01 -0.01 -0.04 0.93 0.94 2d0uB1 LEU 384 HD23 0.06 0.02 -0.03 -0.04 0.89 0.90 2d0uB1 MET 385 H 0.04 0.20 -0.08 -0.55 8.47 8.08 2d0uB1 MET 385 HA 0.07 0.02 0.37 -0.75 4.52 4.22 2d0uB1 MET 385 HB2 0.02 0.09 0.16 -0.04 2.15 2.39 2d0uB1 MET 385 HB3 0.02 -0.00 -0.00 -0.04 2.03 2.00 2d0uB1 MET 385 HG2 0.02 0.03 0.10 -0.04 2.63 2.74 2d0uB1 MET 385 HG3 0.01 0.03 0.05 -0.04 2.56 2.61 2d0uB1 MET 385 HE3 0.04 -0.02 -0.10 -0.04 2.10 1.98 2d0uB1 ASN 386 H 0.05 0.57 -0.26 -0.55 8.53 8.34 2d0uB1 ASN 386 HA 0.03 0.03 0.38 -0.75 4.76 4.45 2d0uB1 ASN 386 HB2 0.03 0.06 0.08 -0.04 2.88 3.01 2d0uB1 ASN 386 HB3 0.03 -0.04 -0.01 -0.04 2.79 2.73 2d0uB1 ASN 386 HD21 -0.00 -0.01 -0.09 -0.04 7.03 6.88 2d0uB1 ASN 386 HD22 -0.01 -0.04 -0.10 -0.04 7.74 7.56 2d0uB1 PHE 387 H 0.21 0.59 -0.20 -0.55 8.34 8.39 2d0uB1 PHE 387 HA 0.09 -0.05 0.43 -0.75 4.62 4.34 2d0uB1 PHE 387 HB2 0.11 -0.00 0.10 -0.04 3.15 3.32 2d0uB1 PHE 387 HB3 0.03 0.20 0.25 -0.04 3.06 3.50 2d0uB1 PHE 387 HD2 0.08 -0.04 -0.04 -0.04 7.28 7.24 2d0uB1 PHE 387 HE2 0.16 0.04 -0.02 -0.04 7.38 7.52 2d0uB1 PHE 387 HZ 0.35 0.03 -0.08 -0.04 7.32 7.58 2d0uB1 LEU 388 H 0.23 0.58 -0.01 -0.55 8.37 8.62 2d0uB1 LEU 388 HA -0.26 0.00 0.37 -0.75 4.35 3.71 2d0uB1 LEU 388 HB2 0.09 0.09 0.12 -0.04 1.64 1.91 2d0uB1 LEU 388 HB3 0.10 -0.02 -0.02 -0.04 1.64 1.66 2d0uB1 LEU 388 HG 0.36 0.12 0.04 -0.04 1.64 2.12 2d0uB1 LEU 388 HD13 0.18 -0.01 -0.08 -0.04 0.93 0.98 2d0uB1 LEU 388 HD23 0.30 -0.01 -0.03 -0.04 0.89 1.11 2d0uB1 LYS 389 H 0.00 0.68 -0.17 -0.55 8.42 8.37 2d0uB1 LYS 389 HA -0.01 -0.01 0.38 -0.75 4.32 3.93 2d0uB1 LYS 389 HB2 0.01 0.08 0.13 -0.04 1.87 2.05 2d0uB1 LYS 389 HB3 -0.00 -0.05 -0.00 -0.04 1.79 1.70 2d0uB1 LYS 389 HG2 0.01 -0.05 0.02 -0.04 1.46 1.40 2d0uB1 LYS 389 HG3 0.02 0.15 0.08 -0.04 1.46 1.66 2d0uB1 LYS 389 HD2 0.01 -0.02 -0.11 -0.04 1.69 1.53 2d0uB1 LYS 389 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 2d0uB1 LYS 389 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 2d0uB1 LYS 389 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 2d0uB1 THR 390 H -0.07 0.57 -0.27 -0.55 8.28 7.96 2d0uB1 THR 390 HA -0.02 0.01 0.47 -0.75 4.39 4.09 2d0uB1 THR 390 HB -0.08 0.11 0.21 -0.04 4.32 4.52 2d0uB1 THR 390 HG23 0.01 -0.04 -0.06 -0.04 1.22 1.09 2d0uB1 VAL 391 H -0.27 0.55 -0.05 -0.55 8.24 7.92 2d0uB1 VAL 391 HA -0.10 0.02 0.38 -0.75 4.13 3.68 2d0uB1 VAL 391 HB -0.29 0.13 0.16 -0.04 2.12 2.08 2d0uB1 VAL 391 HG13 -0.06 -0.02 -0.17 -0.04 0.97 0.69 2d0uB1 VAL 391 HG23 -0.48 0.02 -0.01 -0.04 0.95 0.43 2d0uB1 ARG 392 H -0.08 0.66 -0.11 -0.55 8.46 8.38 2d0uB1 ARG 392 HA -0.00 -0.01 0.36 -0.75 4.34 3.93 2d0uB1 ARG 392 HB2 0.01 -0.05 0.02 -0.04 1.90 1.84 2d0uB1 ARG 392 HB3 -0.02 0.08 0.17 -0.04 1.80 1.99 2d0uB1 ARG 392 HG2 0.00 0.02 -0.07 -0.04 1.67 1.59 2d0uB1 ARG 392 HG3 0.00 -0.05 -0.40 -0.04 1.67 1.18 2d0uB1 ARG 392 HD2 0.02 -0.01 -0.00 -0.04 3.22 3.19 2d0uB1 ARG 392 HD3 0.02 -0.01 -0.11 -0.04 3.22 3.09 2d0uB1 SER 393 H -0.02 0.78 -0.09 -0.55 8.46 8.58 2d0uB1 SER 393 HA 0.00 -0.04 0.37 -0.75 4.49 4.06 2d0uB1 SER 393 HB2 -0.00 0.00 0.14 -0.04 3.95 4.05 2d0uB1 SER 393 HB3 -0.01 0.11 0.22 -0.04 3.93 4.21 2d0uB1 THR 394 H -0.01 0.66 -0.22 -0.55 8.28 8.16 2d0uB1 THR 394 HA 0.01 -0.01 0.35 -0.75 4.39 3.99 2d0uB1 THR 394 HB -0.01 0.12 0.09 -0.04 4.32 4.48 2d0uB1 THR 394 HG23 0.02 -0.01 -0.24 -0.04 1.22 0.94 2d0uB1 THR 395 H 0.00 0.47 -0.30 -0.55 8.28 7.90 2d0uB1 THR 395 HA 0.01 -0.00 0.38 -0.75 4.39 4.02 2d0uB1 THR 395 HB 0.01 0.12 0.15 -0.04 4.32 4.55 2d0uB1 THR 395 HG23 -0.01 -0.04 -0.09 -0.04 1.22 1.04 2d0uB1 GLU 396 H 0.00 0.51 0.00 -0.55 8.60 8.57 2d0uB1 GLU 396 HA 0.00 -0.01 0.42 -0.75 4.29 3.95 2d0uB1 GLU 396 HB2 0.00 -0.07 0.09 -0.04 2.09 2.07 2d0uB1 GLU 396 HB3 0.01 0.10 0.19 -0.04 1.99 2.25 2d0uB1 GLU 396 HG2 0.01 -0.03 -0.06 -0.04 2.34 2.22 2d0uB1 GLU 396 HG3 0.01 0.04 -0.37 -0.04 2.34 1.97 2d0uB1 LYS 397 H 0.01 0.59 -0.15 -0.55 8.42 8.32 2d0uB1 LYS 397 HA 0.02 -0.03 0.30 -0.75 4.32 3.86 2d0uB1 LYS 397 HB2 0.02 0.16 0.10 -0.04 1.87 2.11 2d0uB1 LYS 397 HB3 0.02 -0.05 0.01 -0.04 1.79 1.73 2d0uB1 LYS 397 HG2 0.01 -0.06 0.03 -0.04 1.46 1.41 2d0uB1 LYS 397 HG3 0.01 0.05 0.03 -0.04 1.46 1.51 2d0uB1 LYS 397 HD2 0.01 -0.00 -0.10 -0.04 1.69 1.56 2d0uB1 LYS 397 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.61 2d0uB1 LYS 397 HE2 0.01 -0.05 -0.04 -0.04 2.99 2.87 2d0uB1 LYS 397 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 2d0uB1 SER 398 H 0.03 0.36 -0.69 -0.55 8.46 7.62 2d0uB1 SER 398 HA 0.07 0.05 0.52 -0.75 4.49 4.38 2d0uB1 SER 398 HB2 0.04 0.17 0.10 -0.04 3.95 4.22 2d0uB1 SER 398 HB3 0.12 -0.06 0.05 -0.04 3.93 4.00 2d0uB1 LEU 399 H 0.04 0.66 -0.17 -0.55 8.37 8.35 2d0uB1 LEU 399 HA 0.07 -0.11 0.40 -0.75 4.35 3.96 2d0uB1 LEU 399 HB2 0.03 0.13 0.09 -0.04 1.64 1.84 2d0uB1 LEU 399 HB3 0.03 -0.10 0.09 -0.04 1.64 1.62 2d0uB1 LEU 399 HG -0.00 0.09 0.12 -0.04 1.64 1.80 2d0uB1 LEU 399 HD13 0.00 0.00 0.05 -0.04 0.93 0.94 2d0uB1 LEU 399 HD23 -0.02 -0.05 0.03 -0.04 0.89 0.81 2d0uB1 LEU 400 H 0.13 0.01 0.20 -0.55 8.37 8.17 2d0uB1 LEU 400 HA 0.06 0.20 0.57 -0.75 4.35 4.43 2d0uB1 LEU 400 HB2 0.10 -0.09 0.12 -0.04 1.64 1.73 2d0uB1 LEU 400 HB3 0.04 -0.04 0.10 -0.04 1.64 1.70 2d0uB1 LEU 400 HG 0.31 0.02 0.06 -0.04 1.64 1.99 2d0uB1 LEU 400 HD13 -0.09 -0.02 0.01 -0.04 0.93 0.79 2d0uB1 LEU 400 HD23 -0.03 0.05 -0.03 -0.04 0.89 0.84 2d0uB1 LYS 401 H 0.05 0.04 -0.09 -0.55 8.42 7.87 2d0uB1 LYS 401 HA 0.02 0.16 0.55 -0.75 4.32 4.31 2d0uB1 LYS 401 HB2 0.03 0.10 -0.30 -0.04 1.87 1.66 2d0uB1 LYS 401 HB3 0.03 -0.01 -0.09 -0.04 1.79 1.68 2d0uB1 LYS 401 HG2 0.01 -0.02 0.13 -0.04 1.46 1.55 2d0uB1 LYS 401 HG3 0.01 0.06 0.10 -0.04 1.46 1.59 2d0uB1 LYS 401 HD2 0.02 0.03 -0.05 -0.04 1.69 1.65 2d0uB1 LYS 401 HD3 0.02 0.02 -0.04 -0.04 1.68 1.63 2d0uB1 LYS 401 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 2d0uB1 LYS 401 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2d0uB1 GLU 402 H 0.01 0.08 0.07 -0.55 8.60 8.21 2d0uB1 GLU 402 HA 0.01 -0.04 0.34 -0.75 4.29 3.84 2d0uB1 GLU 402 HB2 0.00 -0.03 0.05 -0.04 2.09 2.07 2d0uB1 GLU 402 HB3 0.01 -0.01 -0.41 -0.04 1.99 1.54 2d0uB1 GLU 402 HG2 0.00 0.08 0.14 -0.04 2.34 2.52 2d0uB1 GLU 402 HG3 0.00 0.05 0.39 -0.04 2.34 2.75 2d0uB1 GLY 403 H 0.01 0.04 -0.08 -0.55 8.43 7.85 2d0uB1 GLY 403 HA2 0.01 0.20 0.28 -0.51 4.01 3.99 2d0uB1 GLY 403 HA3 0.01 0.03 0.13 -0.51 4.01 3.67