============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 68 rings ring int. center anis. iso. TYR 4 0.840 -20.960 41.209 12.458 -99.200 -91.000 TRP 6 1.040 -26.248 38.750 14.338 -99.200 -91.000 TRP6 6 1.020 -25.875 40.544 12.830 -99.200 -91.000 HIS 33 0.900 -26.990 27.262 -21.010 -99.200 -91.000 HIS 34 0.900 -31.788 34.052 -21.042 -99.200 -91.000 TYR 38 0.840 -26.679 33.791 -7.540 -99.200 -91.000 PHE 54 1.000 -16.159 34.040 12.770 -99.200 -91.000 HIS 63 0.900 8.547 33.742 15.213 -99.200 -91.000 TYR 64 0.840 0.392 40.290 16.460 -99.200 -91.000 HIS 95 0.900 -25.200 58.592 -8.998 -99.200 -91.000 PHE 101 1.000 -27.373 63.175 11.208 -99.200 -91.000 TYR 103 0.840 -25.200 66.115 4.488 -99.200 -91.000 HIS 118 0.900 -24.153 66.161 9.590 -99.200 -91.000 HIS 120 0.900 -16.509 72.990 8.516 -99.200 -91.000 TRP 123 1.040 -12.436 67.947 12.355 -99.200 -91.000 TRP6 123 1.020 -11.278 66.079 11.476 -99.200 -91.000 PHE 145 1.000 -21.442 36.803 -6.507 -99.200 -91.000 PHE 157 1.000 -24.040 52.491 4.662 -99.200 -91.000 TYR 171 0.840 -7.641 60.166 -0.419 -99.200 -91.000 TYR 186 0.840 -0.789 48.798 -0.627 -99.200 -91.000 PHE 188 1.000 -5.752 46.822 -2.729 -99.200 -91.000 TYR 190 0.840 3.256 45.667 -7.359 -99.200 -91.000 PHE 198 1.000 6.101 41.290 -5.817 -99.200 -91.000 TRP 203 1.040 7.170 30.346 -10.368 -99.200 -91.000 TRP6 203 1.020 5.742 29.403 -8.741 -99.200 -91.000 PHE 212 1.000 1.018 29.486 1.363 -99.200 -91.000 TYR 214 0.840 -4.497 31.320 5.495 -99.200 -91.000 PHE 219 1.000 -8.345 39.848 7.072 -99.200 -91.000 TYR 235 0.840 -4.637 53.253 10.794 -99.200 -91.000 TYR 256 0.840 -11.923 53.691 11.590 -99.200 -91.000 TYR 271 0.840 -21.692 47.359 19.987 -99.200 -91.000 TYR 291 0.840 3.753 42.865 5.499 -99.200 -91.000 PHE 334 1.000 1.082 31.166 6.369 -99.200 -91.000 TYR 341 0.840 0.019 34.881 14.631 -99.200 -91.000 TYR 353 0.840 4.925 22.104 -5.443 -99.200 -91.000 HIS 369 0.900 3.564 32.308 -27.669 -99.200 -91.000 TYR 377 0.840 5.439 34.695 -18.323 -99.200 -91.000 TYR 378 0.840 -2.938 36.713 -20.593 -99.200 -91.000 TRP 392 1.040 -28.308 42.912 -13.063 -99.200 -91.000 TRP6 392 1.020 -29.609 41.313 -11.914 -99.200 -91.000 HIS 397 0.900 -28.863 51.814 -18.980 -99.200 -91.000 TRP 403 1.040 -20.174 47.496 -19.584 -99.200 -91.000 TRP6 403 1.020 -18.968 48.704 -21.222 -99.200 -91.000 TYR 410 0.840 -9.248 40.652 -15.094 -99.200 -91.000 TRP 415 1.040 -11.461 36.265 -19.922 -99.200 -91.000 TRP6 415 1.020 -12.290 38.099 -18.660 -99.200 -91.000 HIS 423 0.900 -23.389 41.870 -25.303 -99.200 -91.000 PHE 424 1.000 -21.425 45.135 -22.064 -99.200 -91.000 PHE 425 1.000 -15.850 49.816 -27.678 -99.200 -91.000 TYR 443 0.840 -5.913 47.386 -7.830 -99.200 -91.000 TYR 447 0.840 -10.175 55.485 -10.810 -99.200 -91.000 HIS 462 0.900 -3.733 45.700 -19.440 -99.200 -91.000 PHE 467 1.000 -4.570 47.807 -28.036 -99.200 -91.000 HIS 470 0.900 -0.178 34.967 -31.822 -99.200 -91.000 TYR 472 0.840 -5.257 34.677 -25.595 -99.200 -91.000 TRP 495 1.040 -18.873 35.818 -28.865 -99.200 -91.000 TRP6 495 1.020 -20.218 37.640 -28.193 -99.200 -91.000 HIS 497 0.900 -20.712 37.201 -39.702 -99.200 -91.000 TYR 519 0.840 -4.309 51.062 -32.273 -99.200 -91.000 PHE 521 1.000 -13.986 45.484 -31.419 -99.200 -91.000 TRP 523 1.040 -10.257 40.608 -31.381 -99.200 -91.000 TRP6 523 1.020 -12.134 39.250 -31.866 -99.200 -91.000 TRP 545 1.040 -6.612 55.753 -13.432 -99.200 -91.000 TRP6 545 1.020 -7.550 54.384 -15.119 -99.200 -91.000 PHE 546 1.000 -3.962 50.412 -12.162 -99.200 -91.000 TYR 550 0.840 -8.119 54.643 -2.180 -99.200 -91.000 TYR 556 0.840 -16.266 60.295 -9.007 -99.200 -91.000 HIS 557 0.900 -9.517 58.967 -6.829 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d3uB1 SER 1 HA -0.03 -0.09 0.24 -0.75 4.49 3.85 2d3uB1 SER 1 HB2 -0.02 -0.07 0.11 -0.04 3.95 3.93 2d3uB1 SER 1 HB3 -0.02 0.02 0.20 -0.04 3.93 4.09 2d3uB1 MET 2 H -0.04 0.02 0.08 -0.55 8.47 7.98 2d3uB1 MET 2 HA -0.03 0.13 0.44 -0.75 4.52 4.31 2d3uB1 MET 2 HB2 -0.06 -0.05 -0.03 -0.04 2.15 1.97 2d3uB1 MET 2 HB3 -0.03 0.06 0.03 -0.04 2.03 2.04 2d3uB1 MET 2 HG2 -0.01 -0.04 0.04 -0.04 2.63 2.58 2d3uB1 MET 2 HG3 0.01 -0.02 0.01 -0.04 2.56 2.52 2d3uB1 MET 2 HE3 0.08 -0.00 -0.12 -0.04 2.10 2.01 2d3uB1 SER 3 H -0.21 0.54 0.38 -0.55 8.46 8.63 2d3uB1 SER 3 HA -0.32 0.14 0.32 -0.75 4.49 3.87 2d3uB1 SER 3 HB2 -0.51 -0.11 0.15 -0.04 3.95 3.44 2d3uB1 SER 3 HB3 -0.53 0.24 0.26 -0.04 3.93 3.86 2d3uB1 TYR 4 H -0.12 0.13 -0.13 -0.55 8.29 7.61 2d3uB1 TYR 4 HA -0.37 0.33 0.78 -0.75 4.56 4.55 2d3uB1 TYR 4 HB2 -0.41 -0.05 -0.11 -0.04 3.06 2.45 2d3uB1 TYR 4 HB3 -1.62 -0.03 -0.09 -0.04 2.98 1.19 2d3uB1 TYR 4 HD2 -0.29 0.04 -0.22 -0.04 7.15 6.64 2d3uB1 TYR 4 HE2 -0.01 -0.02 -0.11 -0.04 6.85 6.67 2d3uB1 THR 5 H -0.39 0.57 0.30 -0.55 8.28 8.21 2d3uB1 THR 5 HA -0.15 0.14 0.78 -0.75 4.39 4.40 2d3uB1 THR 5 HB -0.05 0.02 0.02 -0.04 4.32 4.26 2d3uB1 THR 5 HG23 -0.07 0.02 -0.10 -0.04 1.22 1.03 2d3uB1 TRP 6 H 0.09 0.19 0.12 -0.55 7.97 7.83 2d3uB1 TRP 6 HA 0.05 0.29 1.15 -0.75 4.62 5.35 2d3uB1 TRP 6 HB2 0.02 0.01 0.02 -0.04 3.23 3.24 2d3uB1 TRP 6 HB3 0.01 -0.06 0.10 -0.04 3.23 3.24 2d3uB1 TRP 6 HD1 0.03 0.03 -0.10 -0.04 7.22 7.14 2d3uB1 TRP 6 HE1 -0.01 0.14 -0.13 -0.04 10.20 10.16 2d3uB1 TRP 6 HE3 -0.01 0.24 -0.01 -0.04 7.59 7.78 2d3uB1 TRP 6 HZ2 -0.72 0.06 -0.14 -0.04 7.44 6.60 2d3uB1 TRP 6 HZ3 -0.08 -0.07 -0.20 -0.04 7.13 6.73 2d3uB1 TRP 6 HH2 -0.51 -0.03 -0.16 -0.04 7.19 6.45 2d3uB1 THR 7 H 0.29 0.52 0.20 -0.55 8.28 8.74 2d3uB1 THR 7 HA 0.11 0.19 0.78 -0.75 4.39 4.72 2d3uB1 THR 7 HB 0.07 -0.02 0.05 -0.04 4.32 4.39 2d3uB1 THR 7 HG23 0.08 0.00 -0.24 -0.04 1.22 1.02 2d3uB1 GLY 8 H 0.18 0.15 0.11 -0.55 8.43 8.32 2d3uB1 GLY 8 HA2 0.04 0.01 0.27 -0.51 4.01 3.82 2d3uB1 GLY 8 HA3 0.05 0.23 0.88 -0.51 4.01 4.66 2d3uB1 ALA 9 H 0.08 0.05 -0.08 -0.55 8.40 7.91 2d3uB1 ALA 9 HA 0.02 0.04 0.46 -0.75 4.34 4.11 2d3uB1 ALA 9 HB3 0.05 0.00 -0.02 -0.04 1.41 1.40 2d3uB1 LEU 10 H -0.00 0.06 0.12 -0.55 8.37 8.00 2d3uB1 LEU 10 HA -0.06 0.18 0.57 -0.75 4.35 4.29 2d3uB1 LEU 10 HB2 -0.01 -0.06 -0.02 -0.04 1.64 1.51 2d3uB1 LEU 10 HB3 -0.03 0.07 -0.05 -0.04 1.64 1.58 2d3uB1 LEU 10 HG -0.02 0.01 0.03 -0.04 1.64 1.63 2d3uB1 LEU 10 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.86 2d3uB1 LEU 10 HD23 -0.05 0.02 -0.06 -0.04 0.89 0.76 2d3uB1 ILE 11 H -0.08 0.17 0.09 -0.55 8.25 7.89 2d3uB1 ILE 11 HA -0.00 0.08 0.64 -0.75 4.18 4.14 2d3uB1 ILE 11 HB -0.08 -0.04 0.14 -0.04 1.89 1.87 2d3uB1 ILE 11 HG12 -0.00 0.04 -0.12 -0.04 1.49 1.37 2d3uB1 ILE 11 HG13 -0.15 0.01 -0.09 -0.04 1.21 0.94 2d3uB1 ILE 11 HG23 0.00 0.04 -0.22 -0.04 0.93 0.71 2d3uB1 ILE 11 HD13 -0.20 0.01 -0.14 -0.04 0.88 0.51 2d3uB1 THR 12 H 0.01 0.06 0.21 -0.55 8.28 8.01 2d3uB1 THR 12 HA 0.00 0.22 0.87 -0.75 4.39 4.73 2d3uB1 THR 12 HB 0.01 0.17 0.06 -0.04 4.32 4.52 2d3uB1 THR 12 HG23 0.00 0.04 -0.15 -0.04 1.22 1.08 2d3uB1 PRO 13 HA 0.03 0.09 0.68 -0.51 4.44 4.74 2d3uB1 PRO 13 HB2 0.03 0.22 0.16 -0.04 2.28 2.65 2d3uB1 PRO 13 HB3 0.02 -0.08 0.16 -0.04 2.02 2.08 2d3uB1 PRO 13 HG2 0.02 0.05 -0.01 -0.04 2.03 2.04 2d3uB1 PRO 13 HG3 0.02 0.03 0.06 -0.04 2.03 2.10 2d3uB1 PRO 13 HD2 0.01 0.10 0.20 -0.04 3.68 3.96 2d3uB1 PRO 13 HD3 0.01 0.13 0.19 -0.04 3.65 3.94 2d3uB1 CYS 14 H 0.03 0.16 0.21 -0.55 8.50 8.35 2d3uB1 CYS 14 HA 0.02 0.19 0.75 -0.75 4.58 4.79 2d3uB1 CYS 14 HB2 0.04 -0.03 0.14 -0.04 2.97 3.08 2d3uB1 CYS 14 HB3 0.03 0.02 0.04 -0.04 2.97 3.02 2d3uB1 ALA 15 H 0.03 0.16 -0.05 -0.55 8.40 7.99 2d3uB1 ALA 15 HA 0.02 0.08 0.32 -0.75 4.34 4.01 2d3uB1 ALA 15 HB3 0.03 0.06 0.01 -0.04 1.41 1.47 2d3uB1 ALA 16 H 0.03 0.13 0.12 -0.55 8.40 8.13 2d3uB1 ALA 16 HA 0.04 0.01 0.41 -0.75 4.34 4.05 2d3uB1 ALA 16 HB3 0.04 0.02 0.07 -0.04 1.41 1.50 2d3uB1 GLU 17 H 0.05 0.15 0.22 -0.55 8.60 8.48 2d3uB1 GLU 17 HA 0.08 0.20 0.95 -0.75 4.29 4.77 2d3uB1 GLU 17 HB2 0.05 -0.09 0.13 -0.04 2.09 2.14 2d3uB1 GLU 17 HB3 0.06 0.14 0.01 -0.04 1.99 2.16 2d3uB1 GLU 17 HG2 0.04 0.07 0.01 -0.04 2.34 2.42 2d3uB1 GLU 17 HG3 0.04 0.21 -0.10 -0.04 2.34 2.45 2d3uB1 GLU 18 H 0.18 0.20 0.12 -0.55 8.60 8.55 2d3uB1 GLU 18 HA 0.14 0.07 0.73 -0.75 4.29 4.47 2d3uB1 GLU 18 HB2 0.47 0.01 0.07 -0.04 2.09 2.60 2d3uB1 GLU 18 HB3 0.23 0.14 -0.01 -0.04 1.99 2.31 2d3uB1 GLU 18 HG2 0.08 -0.01 -0.05 -0.04 2.34 2.32 2d3uB1 GLU 18 HG3 0.14 -0.04 -0.07 -0.04 2.34 2.32 2d3uB1 SER 19 H 0.18 0.02 0.19 -0.55 8.46 8.30 2d3uB1 SER 19 HA 0.23 0.32 0.99 -0.75 4.49 5.27 2d3uB1 SER 19 HB2 0.18 0.06 0.07 -0.04 3.95 4.22 2d3uB1 SER 19 HB3 0.13 -0.05 -0.06 -0.04 3.93 3.91 2d3uB1 LYS 20 H 0.17 -0.08 0.15 -0.55 8.42 8.11 2d3uB1 LYS 20 HA 0.23 0.25 0.81 -0.75 4.32 4.86 2d3uB1 LYS 20 HB2 0.08 0.10 0.01 -0.04 1.87 2.02 2d3uB1 LYS 20 HB3 0.10 -0.02 0.07 -0.04 1.79 1.90 2d3uB1 LYS 20 HG2 0.05 -0.08 0.03 -0.04 1.46 1.42 2d3uB1 LYS 20 HG3 0.02 0.07 -0.11 -0.04 1.46 1.40 2d3uB1 LYS 20 HD2 0.04 0.03 0.01 -0.04 1.69 1.73 2d3uB1 LYS 20 HD3 0.07 -0.00 0.05 -0.04 1.68 1.76 2d3uB1 LYS 20 HE2 0.04 0.04 0.03 -0.04 2.99 3.06 2d3uB1 LYS 20 HE3 0.05 0.03 0.05 -0.04 2.99 3.07 2d3uB1 LEU 21 H 0.16 0.31 0.13 -0.55 8.37 8.42 2d3uB1 LEU 21 HA -0.41 0.05 0.24 -0.75 4.35 3.48 2d3uB1 LEU 21 HB2 0.18 0.04 0.01 -0.04 1.64 1.83 2d3uB1 LEU 21 HB3 0.06 -0.01 0.11 -0.04 1.64 1.75 2d3uB1 LEU 21 HG -0.18 0.12 -0.42 -0.04 1.64 1.13 2d3uB1 LEU 21 HD13 -0.10 0.01 -0.20 -0.04 0.93 0.60 2d3uB1 LEU 21 HD23 0.07 -0.04 -0.04 -0.04 0.89 0.83 2d3uB1 PRO 22 HA -0.25 0.01 0.50 -0.51 4.44 4.19 2d3uB1 PRO 22 HB2 -0.47 0.00 -0.04 -0.04 2.28 1.73 2d3uB1 PRO 22 HB3 -0.29 0.01 0.03 -0.04 2.02 1.73 2d3uB1 PRO 22 HG2 -0.86 0.01 -0.00 -0.04 2.03 1.14 2d3uB1 PRO 22 HG3 -0.48 0.03 0.02 -0.04 2.03 1.56 2d3uB1 PRO 22 HD2 -1.73 0.06 0.15 -0.04 3.68 2.13 2d3uB1 PRO 22 HD3 -1.91 0.19 0.11 -0.04 3.65 2.01 2d3uB1 ILE 23 H -0.17 0.15 0.18 -0.55 8.25 7.86 2d3uB1 ILE 23 HA -0.24 0.17 0.95 -0.75 4.18 4.31 2d3uB1 ILE 23 HB -0.13 -0.04 0.13 -0.04 1.89 1.81 2d3uB1 ILE 23 HG12 -0.16 0.14 -0.12 -0.04 1.49 1.31 2d3uB1 ILE 23 HG13 -0.15 -0.05 -0.03 -0.04 1.21 0.94 2d3uB1 ILE 23 HG23 -0.20 -0.00 -0.07 -0.04 0.93 0.62 2d3uB1 ILE 23 HD13 -0.59 0.04 -0.17 -0.04 0.88 0.11 2d3uB1 ASN 24 H -0.14 0.08 0.16 -0.55 8.53 8.08 2d3uB1 ASN 24 HA -0.08 0.26 0.84 -0.75 4.76 5.02 2d3uB1 ASN 24 HB2 -0.07 -0.04 0.22 -0.04 2.88 2.95 2d3uB1 ASN 24 HB3 -0.10 0.14 -0.03 -0.04 2.79 2.76 2d3uB1 ASN 24 HD21 -0.08 0.36 0.07 -0.04 7.03 7.35 2d3uB1 ASN 24 HD22 -0.08 0.04 0.08 -0.04 7.74 7.74 2d3uB1 ALA 25 H -0.05 0.21 0.16 -0.55 8.40 8.18 2d3uB1 ALA 25 HA -0.03 0.13 0.46 -0.75 4.34 4.14 2d3uB1 ALA 25 HB3 -0.03 0.03 0.11 -0.04 1.41 1.48 2d3uB1 LEU 26 H -0.05 0.03 -0.33 -0.55 8.37 7.48 2d3uB1 LEU 26 HA -0.01 0.20 0.74 -0.75 4.35 4.53 2d3uB1 LEU 26 HB2 -0.04 0.08 -0.03 -0.04 1.64 1.60 2d3uB1 LEU 26 HB3 -0.03 0.04 0.02 -0.04 1.64 1.63 2d3uB1 LEU 26 HG -0.05 -0.13 -0.06 -0.04 1.64 1.35 2d3uB1 LEU 26 HD13 -0.11 0.05 -0.00 -0.04 0.93 0.83 2d3uB1 LEU 26 HD23 -0.06 0.03 -0.08 -0.04 0.89 0.73 2d3uB1 SER 27 H -0.05 0.08 -0.17 -0.55 8.46 7.77 2d3uB1 SER 27 HA -0.01 0.08 0.35 -0.75 4.49 4.15 2d3uB1 SER 27 HB2 -0.17 0.05 0.14 -0.04 3.95 3.93 2d3uB1 SER 27 HB3 -0.26 0.10 0.05 -0.04 3.93 3.78 2d3uB1 ASN 28 H 0.02 0.12 -0.19 -0.55 8.53 7.93 2d3uB1 ASN 28 HA 0.17 0.33 0.34 -0.75 4.76 4.84 2d3uB1 ASN 28 HB2 0.03 -0.00 0.01 -0.04 2.88 2.87 2d3uB1 ASN 28 HB3 0.03 0.00 -0.04 -0.04 2.79 2.74 2d3uB1 ASN 28 HD21 0.12 -0.02 0.01 -0.04 7.03 7.11 2d3uB1 ASN 28 HD22 0.04 0.00 0.00 -0.04 7.74 7.75 2d3uB1 SER 29 H 0.03 0.27 -0.38 -0.55 8.46 7.83 2d3uB1 SER 29 HA -0.07 0.05 0.47 -0.75 4.49 4.19 2d3uB1 SER 29 HB2 -0.05 -0.04 0.06 -0.04 3.95 3.87 2d3uB1 SER 29 HB3 -0.03 -0.06 0.06 -0.04 3.93 3.86 2d3uB1 LEU 30 H 0.04 0.33 -0.23 -0.55 8.37 7.96 2d3uB1 LEU 30 HA 0.25 0.08 0.71 -0.75 4.35 4.63 2d3uB1 LEU 30 HB2 -0.68 -0.06 -0.02 -0.04 1.64 0.84 2d3uB1 LEU 30 HB3 -0.08 0.11 0.13 -0.04 1.64 1.76 2d3uB1 LEU 30 HG -0.01 0.02 -0.34 -0.04 1.64 1.27 2d3uB1 LEU 30 HD13 -0.13 -0.02 -0.04 -0.04 0.93 0.70 2d3uB1 LEU 30 HD23 -0.10 -0.01 -0.20 -0.04 0.89 0.53 2d3uB1 LEU 31 H 0.07 0.52 0.16 -0.55 8.37 8.58 2d3uB1 LEU 31 HA 0.02 0.28 0.42 -0.75 4.35 4.32 2d3uB1 LEU 31 HB2 -0.00 0.20 -0.15 -0.04 1.64 1.64 2d3uB1 LEU 31 HB3 0.05 0.02 -0.38 -0.04 1.64 1.29 2d3uB1 LEU 31 HG 0.08 -0.04 -0.20 -0.04 1.64 1.43 2d3uB1 LEU 31 HD13 0.10 -0.01 -0.04 -0.04 0.93 0.93 2d3uB1 LEU 31 HD23 0.16 0.01 -0.47 -0.04 0.89 0.55 2d3uB1 ARG 32 H -0.18 0.39 0.28 -0.55 8.46 8.39 2d3uB1 ARG 32 HA -0.18 0.16 1.00 -0.75 4.34 4.56 2d3uB1 ARG 32 HB2 -0.25 0.04 0.18 -0.04 1.90 1.83 2d3uB1 ARG 32 HB3 -0.11 -0.10 0.07 -0.04 1.80 1.62 2d3uB1 ARG 32 HG2 -0.04 -0.05 0.01 -0.04 1.67 1.55 2d3uB1 ARG 32 HG3 -0.06 0.18 -0.06 -0.04 1.67 1.68 2d3uB1 ARG 32 HD2 -0.06 0.00 -0.00 -0.04 3.22 3.12 2d3uB1 ARG 32 HD3 -0.04 -0.08 0.01 -0.04 3.22 3.07 2d3uB1 HIS 33 H -0.26 0.55 0.11 -0.55 8.41 8.26 2d3uB1 HIS 33 HA -0.13 0.05 0.63 -0.75 4.63 4.43 2d3uB1 HIS 33 HB2 0.01 0.10 0.19 -0.04 3.26 3.52 2d3uB1 HIS 33 HB3 -0.00 -0.07 0.13 -0.04 3.20 3.22 2d3uB1 HIS 33 HD2 -0.07 -0.02 -0.24 -0.04 6.97 6.59 2d3uB1 HIS 33 HE1 0.00 0.15 0.01 -0.04 7.75 7.86 2d3uB1 HIS 34 H -0.38 0.52 -0.11 -0.55 8.41 7.90 2d3uB1 HIS 34 HA 0.07 0.08 0.28 -0.75 4.63 4.31 2d3uB1 HIS 34 HB2 0.04 -0.05 0.05 -0.04 3.26 3.27 2d3uB1 HIS 34 HB3 0.03 0.04 -0.01 -0.04 3.20 3.22 2d3uB1 HIS 34 HD2 0.02 -0.01 -0.29 -0.04 6.97 6.65 2d3uB1 HIS 34 HE1 0.00 -0.07 0.04 -0.04 7.75 7.67 2d3uB1 ASN 35 H 0.11 0.08 -0.18 -0.55 8.53 8.00 2d3uB1 ASN 35 HA 0.12 0.09 0.41 -0.75 4.76 4.62 2d3uB1 ASN 35 HB2 0.05 -0.01 0.01 -0.04 2.88 2.89 2d3uB1 ASN 35 HB3 0.05 0.02 0.05 -0.04 2.79 2.87 2d3uB1 ASN 35 HD21 0.03 -0.01 0.01 -0.04 7.03 7.02 2d3uB1 ASN 35 HD22 0.02 0.01 0.01 -0.04 7.74 7.74 2d3uB1 MET 36 H 0.14 0.42 -0.51 -0.55 8.47 7.97 2d3uB1 MET 36 HA 0.12 0.08 0.66 -0.75 4.52 4.63 2d3uB1 MET 36 HB2 0.14 0.22 0.12 -0.04 2.15 2.59 2d3uB1 MET 36 HB3 0.12 -0.10 0.11 -0.04 2.03 2.12 2d3uB1 MET 36 HG2 0.06 -0.04 -0.03 -0.04 2.63 2.58 2d3uB1 MET 36 HG3 0.07 -0.09 -0.04 -0.04 2.56 2.47 2d3uB1 MET 36 HE3 0.06 -0.04 -0.02 -0.04 2.10 2.06 2d3uB1 VAL 37 H 0.19 0.43 -0.08 -0.55 8.24 8.23 2d3uB1 VAL 37 HA 0.20 0.27 1.02 -0.75 4.13 4.87 2d3uB1 VAL 37 HB 0.20 0.05 0.15 -0.04 2.12 2.48 2d3uB1 VAL 37 HG13 0.24 -0.00 -0.12 -0.04 0.97 1.05 2d3uB1 VAL 37 HG23 0.14 -0.01 -0.06 -0.04 0.95 0.97 2d3uB1 TYR 38 H -0.03 0.52 0.35 -0.55 8.29 8.57 2d3uB1 TYR 38 HA 0.28 0.19 0.76 -0.75 4.56 5.03 2d3uB1 TYR 38 HB2 0.13 0.06 0.06 -0.04 3.06 3.27 2d3uB1 TYR 38 HB3 0.13 0.04 -0.27 -0.04 2.98 2.84 2d3uB1 TYR 38 HD2 0.11 0.10 -0.33 -0.04 7.15 6.99 2d3uB1 TYR 38 HE2 0.12 0.09 -0.41 -0.04 6.85 6.61 2d3uB1 ALA 39 H 0.24 0.58 0.25 -0.55 8.40 8.92 2d3uB1 ALA 39 HA -0.41 0.25 0.87 -0.75 4.34 4.29 2d3uB1 ALA 39 HB3 -0.75 0.02 -0.05 -0.04 1.41 0.59 2d3uB1 THR 40 H -0.07 0.46 0.32 -0.55 8.28 8.44 2d3uB1 THR 40 HA 0.19 0.09 0.55 -0.75 4.39 4.46 2d3uB1 THR 40 HB 0.11 -0.10 0.10 -0.04 4.32 4.39 2d3uB1 THR 40 HG23 0.31 0.10 -0.09 -0.04 1.22 1.50 2d3uB1 THR 41 H 0.07 0.16 0.22 -0.55 8.28 8.19 2d3uB1 THR 41 HA 0.03 0.28 0.77 -0.75 4.39 4.71 2d3uB1 THR 41 HB 0.04 -0.07 0.10 -0.04 4.32 4.35 2d3uB1 THR 41 HG23 0.08 0.09 -0.36 -0.04 1.22 0.99 2d3uB1 SER 42 H 0.02 0.23 0.11 -0.55 8.46 8.28 2d3uB1 SER 42 HA 0.01 0.06 0.36 -0.75 4.49 4.17 2d3uB1 SER 42 HB2 0.00 0.19 -0.02 -0.04 3.95 4.08 2d3uB1 SER 42 HB3 0.02 0.01 0.03 -0.04 3.93 3.95 2d3uB1 ARG 43 H 0.02 0.08 -0.40 -0.55 8.46 7.60 2d3uB1 ARG 43 HA -0.01 0.14 0.46 -0.75 4.34 4.17 2d3uB1 ARG 43 HB2 0.02 0.04 0.02 -0.04 1.90 1.93 2d3uB1 ARG 43 HB3 0.00 0.05 0.16 -0.04 1.80 1.97 2d3uB1 ARG 43 HG2 0.02 -0.05 0.04 -0.04 1.67 1.63 2d3uB1 ARG 43 HG3 0.01 0.05 0.04 -0.04 1.67 1.74 2d3uB1 ARG 43 HD2 -0.00 0.05 0.01 -0.04 3.22 3.23 2d3uB1 ARG 43 HD3 0.00 -0.08 -0.16 -0.04 3.22 2.94 2d3uB1 SER 44 H 0.00 0.42 -0.42 -0.55 8.46 7.91 2d3uB1 SER 44 HA -0.02 0.22 0.89 -0.75 4.49 4.83 2d3uB1 SER 44 HB2 0.00 0.05 0.18 -0.04 3.95 4.14 2d3uB1 SER 44 HB3 0.02 0.05 0.02 -0.04 3.93 3.98 2d3uB1 ALA 45 H -0.03 0.55 -0.02 -0.55 8.40 8.35 2d3uB1 ALA 45 HA -0.05 0.12 0.40 -0.75 4.34 4.05 2d3uB1 ALA 45 HB3 -0.08 0.01 0.13 -0.04 1.41 1.44 2d3uB1 GLY 46 H -0.09 0.16 -0.30 -0.55 8.43 7.64 2d3uB1 GLY 46 HA2 -0.25 0.08 0.39 -0.51 4.01 3.73 2d3uB1 GLY 46 HA3 -0.13 0.08 0.24 -0.51 4.01 3.69 2d3uB1 LEU 47 H -0.07 0.22 -0.27 -0.55 8.37 7.70 2d3uB1 LEU 47 HA -0.05 0.07 0.43 -0.75 4.35 4.05 2d3uB1 LEU 47 HB2 -0.03 0.11 0.14 -0.04 1.64 1.82 2d3uB1 LEU 47 HB3 -0.02 0.03 0.05 -0.04 1.64 1.66 2d3uB1 LEU 47 HG -0.03 -0.07 0.10 -0.04 1.64 1.60 2d3uB1 LEU 47 HD13 -0.02 0.01 0.03 -0.04 0.93 0.91 2d3uB1 LEU 47 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.79 2d3uB1 ARG 48 H -0.06 0.26 -0.18 -0.55 8.46 7.93 2d3uB1 ARG 48 HA 0.00 0.05 0.42 -0.75 4.34 4.06 2d3uB1 ARG 48 HB2 -0.00 0.08 -0.02 -0.04 1.90 1.91 2d3uB1 ARG 48 HB3 -0.05 0.03 0.11 -0.04 1.80 1.85 2d3uB1 ARG 48 HG2 0.02 -0.02 -0.01 -0.04 1.67 1.62 2d3uB1 ARG 48 HG3 0.00 -0.04 -0.27 -0.04 1.67 1.33 2d3uB1 ARG 48 HD2 0.07 -0.10 -0.01 -0.04 3.22 3.15 2d3uB1 ARG 48 HD3 0.05 -0.04 0.04 -0.04 3.22 3.24 2d3uB1 GLN 49 H -0.18 0.53 -0.16 -0.55 8.47 8.11 2d3uB1 GLN 49 HA -0.14 -0.01 0.28 -0.75 4.36 3.73 2d3uB1 GLN 49 HB2 -0.48 0.12 0.09 -0.04 2.15 1.84 2d3uB1 GLN 49 HB3 -1.04 -0.03 -0.04 -0.04 2.02 0.87 2d3uB1 GLN 49 HG2 -1.02 -0.04 -0.06 -0.04 2.40 1.24 2d3uB1 GLN 49 HG3 -0.44 0.25 0.03 -0.04 2.39 2.20 2d3uB1 GLN 49 HE21 -0.81 0.02 -0.06 -0.04 6.97 6.07 2d3uB1 GLN 49 HE22 -3.05 0.02 -0.08 -0.04 7.69 4.53 2d3uB1 LYS 50 H -0.08 0.32 -0.42 -0.55 8.42 7.68 2d3uB1 LYS 50 HA 0.04 0.02 0.42 -0.75 4.32 4.05 2d3uB1 LYS 50 HB2 -0.02 0.14 0.20 -0.04 1.87 2.14 2d3uB1 LYS 50 HB3 0.03 -0.00 -0.04 -0.04 1.79 1.73 2d3uB1 LYS 50 HG2 -0.01 -0.05 0.02 -0.04 1.46 1.38 2d3uB1 LYS 50 HG3 0.02 -0.01 0.05 -0.04 1.46 1.47 2d3uB1 LYS 50 HD2 -0.09 -0.06 -0.03 -0.04 1.69 1.47 2d3uB1 LYS 50 HD3 -0.08 0.19 0.02 -0.04 1.68 1.77 2d3uB1 LYS 50 HE2 -0.03 -0.03 -0.03 -0.04 2.99 2.86 2d3uB1 LYS 50 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2d3uB1 LYS 51 H 0.05 0.31 -0.13 -0.55 8.42 8.09 2d3uB1 LYS 51 HA 0.12 0.06 0.46 -0.75 4.32 4.22 2d3uB1 LYS 51 HB2 0.08 0.08 0.16 -0.04 1.87 2.14 2d3uB1 LYS 51 HB3 0.11 -0.06 -0.02 -0.04 1.79 1.78 2d3uB1 LYS 51 HG2 0.05 -0.02 0.03 -0.04 1.46 1.47 2d3uB1 LYS 51 HG3 0.03 0.13 0.08 -0.04 1.46 1.66 2d3uB1 LYS 51 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 2d3uB1 LYS 51 HD3 0.04 -0.04 -0.01 -0.04 1.68 1.63 2d3uB1 LYS 51 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.92 2d3uB1 LYS 51 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 2d3uB1 VAL 52 H 0.15 0.44 -0.16 -0.55 8.24 8.13 2d3uB1 VAL 52 HA 0.37 0.15 0.61 -0.75 4.13 4.51 2d3uB1 VAL 52 HB 0.29 -0.05 0.10 -0.04 2.12 2.41 2d3uB1 VAL 52 HG13 0.17 -0.01 -0.03 -0.04 0.97 1.05 2d3uB1 VAL 52 HG23 0.09 0.03 -0.14 -0.04 0.95 0.89 2d3uB1 THR 53 H 0.26 0.33 -0.48 -0.55 8.28 7.84 2d3uB1 THR 53 HA 0.12 0.02 0.87 -0.75 4.39 4.65 2d3uB1 THR 53 HB 0.29 0.06 0.19 -0.04 4.32 4.82 2d3uB1 THR 53 HG23 0.25 -0.04 -0.07 -0.04 1.22 1.32 2d3uB1 PHE 54 H -0.33 0.24 0.29 -0.55 8.34 7.98 2d3uB1 PHE 54 HA 0.07 0.03 0.49 -0.75 4.62 4.46 2d3uB1 PHE 54 HB2 0.04 0.00 0.11 -0.04 3.15 3.26 2d3uB1 PHE 54 HB3 0.07 0.13 -0.01 -0.04 3.06 3.21 2d3uB1 PHE 54 HD2 0.06 0.15 -0.47 -0.04 7.28 6.98 2d3uB1 PHE 54 HE2 0.06 -0.00 -0.15 -0.04 7.38 7.25 2d3uB1 PHE 54 HZ 0.06 0.05 -0.15 -0.04 7.32 7.24 2d3uB1 ASP 55 H 0.22 0.09 0.16 -0.55 8.40 8.31 2d3uB1 ASP 55 HA 0.06 0.23 0.60 -0.75 4.63 4.76 2d3uB1 ASP 55 HB2 0.07 -0.09 0.05 -0.04 2.71 2.70 2d3uB1 ASP 55 HB3 0.08 -0.04 0.05 -0.04 2.70 2.74 2d3uB1 ARG 56 H 0.04 0.50 0.26 -0.55 8.46 8.71 2d3uB1 ARG 56 HA 0.12 0.15 1.01 -0.75 4.34 4.87 2d3uB1 ARG 56 HB2 0.01 0.00 0.13 -0.04 1.90 2.01 2d3uB1 ARG 56 HB3 0.04 -0.01 0.05 -0.04 1.80 1.83 2d3uB1 ARG 56 HG2 0.05 0.13 0.00 -0.04 1.67 1.81 2d3uB1 ARG 56 HG3 0.26 -0.04 -0.04 -0.04 1.67 1.81 2d3uB1 ARG 56 HD2 -0.20 0.20 0.01 -0.04 3.22 3.19 2d3uB1 ARG 56 HD3 0.05 -0.15 -0.39 -0.04 3.22 2.69 2d3uB1 LEU 57 H 0.03 0.34 0.24 -0.55 8.37 8.43 2d3uB1 LEU 57 HA 0.00 0.11 0.78 -0.75 4.35 4.49 2d3uB1 LEU 57 HB2 0.01 -0.01 -0.02 -0.04 1.64 1.58 2d3uB1 LEU 57 HB3 -0.00 -0.00 -0.05 -0.04 1.64 1.55 2d3uB1 LEU 57 HG -0.00 -0.04 0.04 -0.04 1.64 1.59 2d3uB1 LEU 57 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 2d3uB1 LEU 57 HD23 0.00 -0.02 -0.06 -0.04 0.89 0.77 2d3uB1 GLN 58 H -0.02 0.18 0.17 -0.55 8.47 8.26 2d3uB1 GLN 58 HA -0.01 0.49 0.85 -0.75 4.36 4.93 2d3uB1 GLN 58 HB2 -0.05 -0.11 0.02 -0.04 2.15 1.97 2d3uB1 GLN 58 HB3 -0.08 -0.06 -0.10 -0.04 2.02 1.74 2d3uB1 GLN 58 HG2 -0.00 0.16 -0.26 -0.04 2.40 2.25 2d3uB1 GLN 58 HG3 -0.01 -0.01 -0.44 -0.04 2.39 1.89 2d3uB1 GLN 58 HE21 -0.04 -0.20 0.01 -0.04 6.97 6.70 2d3uB1 GLN 58 HE22 -0.02 0.56 0.01 -0.04 7.69 8.20 2d3uB1 VAL 59 H -0.00 0.72 0.14 -0.55 8.24 8.56 2d3uB1 VAL 59 HA -0.03 0.09 0.80 -0.75 4.13 4.23 2d3uB1 VAL 59 HB -0.03 0.04 0.17 -0.04 2.12 2.26 2d3uB1 VAL 59 HG13 -0.02 -0.02 -0.09 -0.04 0.97 0.80 2d3uB1 VAL 59 HG23 -0.02 -0.00 -0.11 -0.04 0.95 0.77 2d3uB1 LEU 60 H -0.06 0.20 0.03 -0.55 8.37 7.99 2d3uB1 LEU 60 HA -0.05 0.11 0.82 -0.75 4.35 4.48 2d3uB1 LEU 60 HB2 -0.15 -0.00 0.11 -0.04 1.64 1.55 2d3uB1 LEU 60 HB3 -0.41 0.00 -0.02 -0.04 1.64 1.17 2d3uB1 LEU 60 HG -0.22 -0.01 -0.18 -0.04 1.64 1.18 2d3uB1 LEU 60 HD13 -0.40 -0.00 -0.07 -0.04 0.93 0.42 2d3uB1 LEU 60 HD23 -0.82 0.04 -0.15 -0.04 0.89 -0.08 2d3uB1 ASP 61 H 0.20 0.13 0.15 -0.55 8.40 8.33 2d3uB1 ASP 61 HA 0.03 0.25 0.70 -0.75 4.63 4.85 2d3uB1 ASP 61 HB2 0.02 -0.07 0.18 -0.04 2.71 2.80 2d3uB1 ASP 61 HB3 0.07 0.14 0.01 -0.04 2.70 2.89 2d3uB1 ASP 62 H -0.04 0.21 0.16 -0.55 8.40 8.17 2d3uB1 ASP 62 HA 0.02 0.12 0.48 -0.75 4.63 4.50 2d3uB1 ASP 62 HB2 -0.14 0.02 0.11 -0.04 2.71 2.66 2d3uB1 ASP 62 HB3 -0.05 0.05 0.05 -0.04 2.70 2.70 2d3uB1 HIS 63 H -0.09 0.11 -0.10 -0.55 8.41 7.78 2d3uB1 HIS 63 HA 0.03 0.10 0.40 -0.75 4.63 4.41 2d3uB1 HIS 63 HB2 0.14 -0.04 0.07 -0.04 3.26 3.39 2d3uB1 HIS 63 HB3 0.06 0.10 0.08 -0.04 3.20 3.40 2d3uB1 HIS 63 HD2 0.06 0.01 0.01 -0.04 6.97 7.00 2d3uB1 HIS 63 HE1 0.02 0.03 -0.04 -0.04 7.75 7.72 2d3uB1 TYR 64 H 0.23 0.04 -0.35 -0.55 8.29 7.66 2d3uB1 TYR 64 HA -0.16 0.11 0.37 -0.75 4.56 4.12 2d3uB1 TYR 64 HB2 -0.40 -0.02 0.08 -0.04 3.06 2.68 2d3uB1 TYR 64 HB3 -0.09 0.18 0.10 -0.04 2.98 3.12 2d3uB1 TYR 64 HD2 -0.46 0.02 -0.16 -0.04 7.15 6.51 2d3uB1 TYR 64 HE2 -0.15 0.04 -0.09 -0.04 6.85 6.61 2d3uB1 ARG 65 H 0.14 0.32 -0.12 -0.55 8.46 8.24 2d3uB1 ARG 65 HA -0.04 0.05 0.42 -0.75 4.34 4.02 2d3uB1 ARG 65 HB2 0.05 0.01 0.10 -0.04 1.90 2.02 2d3uB1 ARG 65 HB3 0.02 -0.00 0.01 -0.04 1.80 1.79 2d3uB1 ARG 65 HG2 0.12 0.01 -0.03 -0.04 1.67 1.73 2d3uB1 ARG 65 HG3 0.20 0.03 -0.06 -0.04 1.67 1.80 2d3uB1 ARG 65 HD2 0.03 -0.01 -0.03 -0.04 3.22 3.17 2d3uB1 ARG 65 HD3 0.05 0.01 -0.05 -0.04 3.22 3.19 2d3uB1 ASP 66 H 0.01 0.64 -0.17 -0.55 8.40 8.34 2d3uB1 ASP 66 HA -0.01 0.01 0.42 -0.75 4.63 4.30 2d3uB1 ASP 66 HB2 0.05 0.08 0.18 -0.04 2.71 2.99 2d3uB1 ASP 66 HB3 0.03 -0.02 -0.01 -0.04 2.70 2.66 2d3uB1 VAL 67 H -0.05 0.55 -0.08 -0.55 8.24 8.11 2d3uB1 VAL 67 HA -0.04 0.02 0.42 -0.75 4.13 3.78 2d3uB1 VAL 67 HB -0.19 0.13 0.17 -0.04 2.12 2.19 2d3uB1 VAL 67 HG13 -0.13 0.01 -0.06 -0.04 0.97 0.75 2d3uB1 VAL 67 HG23 -0.06 0.00 -0.05 -0.04 0.95 0.81 2d3uB1 LEU 68 H -0.22 0.51 -0.14 -0.55 8.37 7.97 2d3uB1 LEU 68 HA -0.15 0.02 0.36 -0.75 4.35 3.82 2d3uB1 LEU 68 HB2 -0.41 0.02 0.07 -0.04 1.64 1.27 2d3uB1 LEU 68 HB3 -0.17 0.06 0.14 -0.04 1.64 1.63 2d3uB1 LEU 68 HG -0.07 0.01 -0.22 -0.04 1.64 1.31 2d3uB1 LEU 68 HD13 -0.11 -0.01 -0.02 -0.04 0.93 0.76 2d3uB1 LEU 68 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.74 2d3uB1 LYS 69 H -0.06 0.55 -0.24 -0.55 8.42 8.11 2d3uB1 LYS 69 HA -0.03 -0.00 0.36 -0.75 4.32 3.89 2d3uB1 LYS 69 HB2 -0.02 0.04 0.13 -0.04 1.87 1.98 2d3uB1 LYS 69 HB3 -0.02 0.12 0.15 -0.04 1.79 2.01 2d3uB1 LYS 69 HG2 -0.01 -0.01 -0.11 -0.04 1.46 1.29 2d3uB1 LYS 69 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.43 2d3uB1 LYS 69 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 2d3uB1 LYS 69 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.61 2d3uB1 LYS 69 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 2d3uB1 LYS 69 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 2d3uB1 GLU 70 H -0.02 0.47 -0.17 -0.55 8.60 8.34 2d3uB1 GLU 70 HA -0.00 -0.02 0.45 -0.75 4.29 3.97 2d3uB1 GLU 70 HB2 0.01 0.15 0.21 -0.04 2.09 2.42 2d3uB1 GLU 70 HB3 0.02 -0.01 0.01 -0.04 1.99 1.97 2d3uB1 GLU 70 HG2 0.01 -0.06 0.05 -0.04 2.34 2.30 2d3uB1 GLU 70 HG3 0.00 0.09 0.08 -0.04 2.34 2.47 2d3uB1 MET 71 H -0.01 0.59 -0.09 -0.55 8.47 8.41 2d3uB1 MET 71 HA 0.00 0.07 0.46 -0.75 4.52 4.29 2d3uB1 MET 71 HB2 -0.03 0.12 0.18 -0.04 2.15 2.37 2d3uB1 MET 71 HB3 -0.02 -0.07 -0.01 -0.04 2.03 1.88 2d3uB1 MET 71 HG2 0.11 0.00 -0.02 -0.04 2.63 2.68 2d3uB1 MET 71 HG3 0.10 0.08 0.03 -0.04 2.56 2.72 2d3uB1 MET 71 HE3 0.06 0.01 -0.05 -0.04 2.10 2.08 2d3uB1 LYS 72 H -0.03 0.59 -0.13 -0.55 8.42 8.30 2d3uB1 LYS 72 HA -0.03 0.03 0.47 -0.75 4.32 4.04 2d3uB1 LYS 72 HB2 -0.02 0.10 0.13 -0.04 1.87 2.04 2d3uB1 LYS 72 HB3 -0.02 -0.02 -0.02 -0.04 1.79 1.69 2d3uB1 LYS 72 HG2 -0.04 0.02 -0.06 -0.04 1.46 1.34 2d3uB1 LYS 72 HG3 -0.05 0.08 -0.01 -0.04 1.46 1.44 2d3uB1 LYS 72 HD2 -0.03 -0.05 -0.13 -0.04 1.69 1.45 2d3uB1 LYS 72 HD3 -0.02 -0.01 -0.05 -0.04 1.68 1.56 2d3uB1 LYS 72 HE2 -0.03 0.10 -0.18 -0.04 2.99 2.84 2d3uB1 LYS 72 HE3 -0.04 -0.03 -0.12 -0.04 2.99 2.75 2d3uB1 ALA 73 H -0.01 0.48 -0.18 -0.55 8.40 8.14 2d3uB1 ALA 73 HA -0.01 0.00 0.42 -0.75 4.34 4.00 2d3uB1 ALA 73 HB3 -0.00 0.03 0.12 -0.04 1.41 1.52 2d3uB1 LYS 74 H -0.01 0.45 -0.16 -0.55 8.42 8.14 2d3uB1 LYS 74 HA -0.01 0.01 0.45 -0.75 4.32 4.01 2d3uB1 LYS 74 HB2 -0.03 0.09 0.17 -0.04 1.87 2.05 2d3uB1 LYS 74 HB3 -0.04 0.05 -0.07 -0.04 1.79 1.70 2d3uB1 LYS 74 HG2 -0.01 -0.10 0.04 -0.04 1.46 1.35 2d3uB1 LYS 74 HG3 -0.01 0.08 0.10 -0.04 1.46 1.59 2d3uB1 LYS 74 HD2 -0.01 0.11 0.13 -0.04 1.69 1.87 2d3uB1 LYS 74 HD3 -0.03 0.17 0.11 -0.04 1.68 1.89 2d3uB1 LYS 74 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 2d3uB1 LYS 74 HE3 0.01 -0.09 0.01 -0.04 2.99 2.87 2d3uB1 ALA 75 H -0.02 0.52 -0.13 -0.55 8.40 8.21 2d3uB1 ALA 75 HA -0.02 -0.06 0.34 -0.75 4.34 3.84 2d3uB1 ALA 75 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 2d3uB1 SER 76 H -0.01 0.49 -0.38 -0.55 8.46 8.01 2d3uB1 SER 76 HA 0.00 0.35 0.29 -0.75 4.49 4.38 2d3uB1 SER 76 HB2 -0.00 0.14 0.09 -0.04 3.95 4.13 2d3uB1 SER 76 HB3 0.00 -0.12 0.11 -0.04 3.93 3.88 2d3uB1 THR 77 H -0.01 0.49 -0.59 -0.55 8.28 7.62 2d3uB1 THR 77 HA -0.00 0.06 0.64 -0.75 4.39 4.34 2d3uB1 THR 77 HB -0.01 -0.13 0.13 -0.04 4.32 4.27 2d3uB1 THR 77 HG23 -0.01 0.02 0.03 -0.04 1.22 1.22 2d3uB1 VAL 78 H -0.01 0.55 -0.24 -0.55 8.24 7.99 2d3uB1 VAL 78 HA -0.01 0.06 0.69 -0.75 4.13 4.11 2d3uB1 VAL 78 HB -0.00 0.17 0.15 -0.04 2.12 2.39 2d3uB1 VAL 78 HG13 -0.01 -0.05 -0.23 -0.04 0.97 0.63 2d3uB1 VAL 78 HG23 -0.03 0.00 -0.03 -0.04 0.95 0.85 2d3uB1 LYS 79 H -0.00 0.21 0.20 -0.55 8.42 8.27 2d3uB1 LYS 79 HA 0.01 0.22 1.02 -0.75 4.32 4.82 2d3uB1 LYS 79 HB2 0.01 0.05 0.02 -0.04 1.87 1.90 2d3uB1 LYS 79 HB3 0.00 -0.05 0.16 -0.04 1.79 1.87 2d3uB1 LYS 79 HG2 0.01 -0.08 -0.25 -0.04 1.46 1.09 2d3uB1 LYS 79 HG3 0.01 0.13 -0.01 -0.04 1.46 1.56 2d3uB1 LYS 79 HD2 0.01 0.03 -0.02 -0.04 1.69 1.67 2d3uB1 LYS 79 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.58 2d3uB1 LYS 79 HE2 0.01 -0.05 -0.09 -0.04 2.99 2.82 2d3uB1 LYS 79 HE3 0.01 0.03 -0.08 -0.04 2.99 2.90 2d3uB1 ALA 80 H 0.02 0.66 0.23 -0.55 8.40 8.75 2d3uB1 ALA 80 HA 0.01 0.15 0.97 -0.75 4.34 4.71 2d3uB1 ALA 80 HB3 0.01 -0.01 -0.11 -0.04 1.41 1.26 2d3uB1 LYS 81 H 0.02 0.12 0.13 -0.55 8.42 8.14 2d3uB1 LYS 81 HA 0.02 0.16 0.95 -0.75 4.32 4.70 2d3uB1 LYS 81 HB2 0.01 0.02 0.05 -0.04 1.87 1.91 2d3uB1 LYS 81 HB3 0.02 0.02 -0.01 -0.04 1.79 1.78 2d3uB1 LYS 81 HG2 0.03 -0.03 0.05 -0.04 1.46 1.47 2d3uB1 LYS 81 HG3 0.03 0.00 -0.37 -0.04 1.46 1.08 2d3uB1 LYS 81 HD2 0.01 0.01 -0.06 -0.04 1.69 1.61 2d3uB1 LYS 81 HD3 0.02 0.02 -0.03 -0.04 1.68 1.65 2d3uB1 LYS 81 HE2 0.05 0.01 -0.04 -0.04 2.99 2.98 2d3uB1 LYS 81 HE3 0.03 -0.04 -0.08 -0.04 2.99 2.86 2d3uB1 LEU 82 H 0.02 0.08 0.20 -0.55 8.37 8.12 2d3uB1 LEU 82 HA 0.03 0.33 0.71 -0.75 4.35 4.66 2d3uB1 LEU 82 HB2 0.06 -0.10 0.17 -0.04 1.64 1.73 2d3uB1 LEU 82 HB3 -0.01 -0.06 0.14 -0.04 1.64 1.68 2d3uB1 LEU 82 HG -0.14 0.13 -0.10 -0.04 1.64 1.48 2d3uB1 LEU 82 HD13 0.26 0.06 -0.07 -0.04 0.93 1.14 2d3uB1 LEU 82 HD23 0.13 -0.05 -0.04 -0.04 0.89 0.89 2d3uB1 LEU 83 H -0.04 0.67 0.41 -0.55 8.37 8.86 2d3uB1 LEU 83 HA -0.06 0.05 0.68 -0.75 4.35 4.27 2d3uB1 LEU 83 HB2 -0.05 0.12 0.19 -0.04 1.64 1.86 2d3uB1 LEU 83 HB3 -0.12 0.01 -0.04 -0.04 1.64 1.45 2d3uB1 LEU 83 HG -0.06 -0.07 -0.02 -0.04 1.64 1.45 2d3uB1 LEU 83 HD13 0.08 0.01 -0.08 -0.04 0.93 0.89 2d3uB1 LEU 83 HD23 -0.13 0.03 -0.13 -0.04 0.89 0.62 2d3uB1 SER 84 H -0.10 0.08 0.17 -0.55 8.46 8.05 2d3uB1 SER 84 HA -0.21 0.18 0.54 -0.75 4.49 4.26 2d3uB1 SER 84 HB2 -0.10 -0.03 0.16 -0.04 3.95 3.94 2d3uB1 SER 84 HB3 -0.09 0.13 0.13 -0.04 3.93 4.06 2d3uB1 VAL 85 H -0.22 0.17 0.15 -0.55 8.24 7.79 2d3uB1 VAL 85 HA -0.28 0.15 0.36 -0.75 4.13 3.61 2d3uB1 VAL 85 HB -0.18 -0.05 0.13 -0.04 2.12 1.98 2d3uB1 VAL 85 HG13 -0.22 0.03 -0.13 -0.04 0.97 0.61 2d3uB1 VAL 85 HG23 -0.79 0.03 0.03 -0.04 0.95 0.18 2d3uB1 GLU 86 H -0.10 0.09 -0.04 -0.55 8.60 8.00 2d3uB1 GLU 86 HA -0.09 0.14 0.42 -0.75 4.29 4.01 2d3uB1 GLU 86 HB2 -0.06 -0.05 0.05 -0.04 2.09 1.98 2d3uB1 GLU 86 HB3 -0.06 0.10 -0.01 -0.04 1.99 1.99 2d3uB1 GLU 86 HG2 -0.04 0.08 0.03 -0.04 2.34 2.37 2d3uB1 GLU 86 HG3 -0.05 0.03 0.03 -0.04 2.34 2.31 2d3uB1 GLU 87 H -0.11 -0.01 -0.38 -0.55 8.60 7.55 2d3uB1 GLU 87 HA -0.09 0.10 0.43 -0.75 4.29 3.97 2d3uB1 GLU 87 HB2 -0.11 0.00 0.12 -0.04 2.09 2.06 2d3uB1 GLU 87 HB3 -0.11 0.09 -0.05 -0.04 1.99 1.88 2d3uB1 GLU 87 HG2 -0.06 0.08 0.04 -0.04 2.34 2.35 2d3uB1 GLU 87 HG3 -0.07 -0.09 0.05 -0.04 2.34 2.19 2d3uB1 ALA 88 H -0.15 0.47 -0.15 -0.55 8.40 8.02 2d3uB1 ALA 88 HA -0.20 0.03 0.33 -0.75 4.34 3.74 2d3uB1 ALA 88 HB3 -0.14 0.02 0.06 -0.04 1.41 1.31 2d3uB1 CYS 89 H -0.12 0.50 -0.25 -0.55 8.50 8.08 2d3uB1 CYS 89 HA -0.08 -0.07 0.31 -0.75 4.58 3.99 2d3uB1 CYS 89 HB2 -0.09 0.10 0.21 -0.04 2.97 3.15 2d3uB1 CYS 89 HB3 -0.07 0.19 -0.03 -0.04 2.97 3.01 2d3uB1 LYS 90 H -0.11 0.41 -0.23 -0.55 8.42 7.93 2d3uB1 LYS 90 HA -0.08 0.01 0.37 -0.75 4.32 3.87 2d3uB1 LYS 90 HB2 -0.12 0.10 0.09 -0.04 1.87 1.89 2d3uB1 LYS 90 HB3 -0.07 -0.08 0.13 -0.04 1.79 1.72 2d3uB1 LYS 90 HG2 -0.09 0.40 0.33 -0.04 1.46 2.06 2d3uB1 LYS 90 HG3 -0.07 -0.14 0.07 -0.04 1.46 1.28 2d3uB1 LYS 90 HD2 -0.06 0.03 0.09 -0.04 1.69 1.71 2d3uB1 LYS 90 HD3 -0.06 -0.01 0.05 -0.04 1.68 1.62 2d3uB1 LYS 90 HE2 -0.04 -0.01 0.04 -0.04 2.99 2.94 2d3uB1 LYS 90 HE3 -0.04 -0.00 0.03 -0.04 2.99 2.94 2d3uB1 LEU 91 H -0.19 0.37 -0.42 -0.55 8.37 7.58 2d3uB1 LEU 91 HA -0.27 0.21 0.64 -0.75 4.35 4.18 2d3uB1 LEU 91 HB2 -0.32 0.12 0.14 -0.04 1.64 1.54 2d3uB1 LEU 91 HB3 -0.44 -0.11 0.23 -0.04 1.64 1.28 2d3uB1 LEU 91 HG -0.36 0.05 -0.01 -0.04 1.64 1.28 2d3uB1 LEU 91 HD13 -1.00 -0.04 -0.02 -0.04 0.93 -0.18 2d3uB1 LEU 91 HD23 -0.55 0.01 0.01 -0.04 0.89 0.33 2d3uB1 THR 92 H -0.11 0.49 -0.36 -0.55 8.28 7.75 2d3uB1 THR 92 HA -0.09 0.22 0.65 -0.75 4.39 4.42 2d3uB1 THR 92 HB -0.09 0.07 0.10 -0.04 4.32 4.36 2d3uB1 THR 92 HG23 -0.06 -0.02 -0.14 -0.04 1.22 0.96 2d3uB1 PRO 93 HA -0.36 0.13 0.31 -0.51 4.44 4.02 2d3uB1 PRO 93 HB2 -0.07 -0.14 -0.07 -0.04 2.28 1.96 2d3uB1 PRO 93 HB3 -0.04 0.02 -0.07 -0.04 2.02 1.89 2d3uB1 PRO 93 HG2 -0.04 -0.09 -0.19 -0.04 2.03 1.67 2d3uB1 PRO 93 HG3 -0.00 0.12 -0.49 -0.04 2.03 1.62 2d3uB1 PRO 93 HD2 -0.07 -0.03 0.12 -0.04 3.68 3.66 2d3uB1 PRO 93 HD3 -0.07 0.60 0.12 -0.04 3.65 4.26 2d3uB1 PRO 94 HA -0.31 0.08 0.30 -0.51 4.44 4.00 2d3uB1 PRO 94 HB2 -0.03 0.00 -0.02 -0.04 2.28 2.20 2d3uB1 PRO 94 HB3 -0.26 0.02 0.05 -0.04 2.02 1.78 2d3uB1 PRO 94 HG2 -0.51 0.03 0.00 -0.04 2.03 1.51 2d3uB1 PRO 94 HG3 -0.72 0.11 0.04 -0.04 2.03 1.42 2d3uB1 PRO 94 HD2 -0.40 0.05 0.09 -0.04 3.68 3.38 2d3uB1 PRO 94 HD3 -1.57 0.21 0.13 -0.04 3.65 2.37 2d3uB1 HIS 95 H -0.01 0.09 -0.44 -0.55 8.41 7.50 2d3uB1 HIS 95 HA -0.07 0.20 0.93 -0.75 4.63 4.93 2d3uB1 HIS 95 HB2 -0.06 -0.01 0.01 -0.04 3.26 3.16 2d3uB1 HIS 95 HB3 -0.05 0.00 0.13 -0.04 3.20 3.24 2d3uB1 HIS 95 HD2 -0.03 -0.01 -0.02 -0.04 6.97 6.86 2d3uB1 HIS 95 HE1 -0.05 0.02 -0.08 -0.04 7.75 7.59 2d3uB1 SER 96 H -0.09 0.49 -0.29 -0.55 8.46 8.02 2d3uB1 SER 96 HA -0.07 0.02 0.39 -0.75 4.49 4.09 2d3uB1 SER 96 HB2 -0.07 0.05 0.07 -0.04 3.95 3.96 2d3uB1 SER 96 HB3 -0.06 -0.04 -0.01 -0.04 3.93 3.77 2d3uB1 ALA 97 H -0.13 0.10 0.11 -0.55 8.40 7.94 2d3uB1 ALA 97 HA -0.03 0.02 0.39 -0.75 4.34 3.96 2d3uB1 ALA 97 HB3 -0.07 0.02 0.06 -0.04 1.41 1.38 2d3uB1 LYS 98 H -0.02 0.09 0.19 -0.55 8.42 8.13 2d3uB1 LYS 98 HA -0.07 -0.11 0.53 -0.75 4.32 3.92 2d3uB1 LYS 98 HB2 -0.08 0.06 0.06 -0.04 1.87 1.87 2d3uB1 LYS 98 HB3 -0.04 -0.04 0.16 -0.04 1.79 1.83 2d3uB1 LYS 98 HG2 -0.02 -0.04 0.07 -0.04 1.46 1.43 2d3uB1 LYS 98 HG3 -0.06 0.10 -0.25 -0.04 1.46 1.21 2d3uB1 LYS 98 HD2 -0.06 -0.01 -0.06 -0.04 1.69 1.51 2d3uB1 LYS 98 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.57 2d3uB1 LYS 98 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.93 2d3uB1 LYS 98 HE3 -0.05 0.03 -0.05 -0.04 2.99 2.88 2d3uB1 SER 99 H -0.31 0.44 0.38 -0.55 8.46 8.42 2d3uB1 SER 99 HA -0.12 -0.02 0.58 -0.75 4.49 4.18 2d3uB1 SER 99 HB2 -0.59 0.00 0.10 -0.04 3.95 3.43 2d3uB1 SER 99 HB3 -1.19 0.08 0.11 -0.04 3.93 2.89 2d3uB1 LYS 100 H -0.21 0.11 0.19 -0.55 8.42 7.95 2d3uB1 LYS 100 HA -0.25 0.21 0.60 -0.75 4.32 4.13 2d3uB1 LYS 100 HB2 -0.64 -0.06 0.10 -0.04 1.87 1.23 2d3uB1 LYS 100 HB3 -0.52 0.06 0.15 -0.04 1.79 1.44 2d3uB1 LYS 100 HG2 -0.17 0.07 0.01 -0.04 1.46 1.34 2d3uB1 LYS 100 HG3 -0.14 -0.03 -0.00 -0.04 1.46 1.25 2d3uB1 LYS 100 HD2 -0.15 -0.04 -0.03 -0.04 1.69 1.43 2d3uB1 LYS 100 HD3 -0.20 0.02 -0.01 -0.04 1.68 1.46 2d3uB1 LYS 100 HE2 -0.10 0.04 -0.06 -0.04 2.99 2.83 2d3uB1 LYS 100 HE3 -0.10 -0.00 -0.08 -0.04 2.99 2.76 2d3uB1 PHE 101 H -0.29 -0.10 -0.42 -0.55 8.34 6.98 2d3uB1 PHE 101 HA -0.11 0.33 0.87 -0.75 4.62 4.96 2d3uB1 PHE 101 HB2 -0.57 -0.10 0.04 -0.04 3.15 2.48 2d3uB1 PHE 101 HB3 -0.33 0.07 0.15 -0.04 3.06 2.91 2d3uB1 PHE 101 HD2 -0.07 -0.06 -0.00 -0.04 7.28 7.11 2d3uB1 PHE 101 HE2 0.07 0.01 -0.02 -0.04 7.38 7.40 2d3uB1 PHE 101 HZ 0.06 0.06 -0.02 -0.04 7.32 7.38 2d3uB1 GLY 102 H -0.13 0.22 -0.33 -0.55 8.43 7.64 2d3uB1 GLY 102 HA2 -0.00 0.06 0.23 -0.51 4.01 3.78 2d3uB1 GLY 102 HA3 0.07 0.17 0.59 -0.51 4.01 4.33 2d3uB1 TYR 103 H -0.27 0.19 0.01 -0.55 8.29 7.67 2d3uB1 TYR 103 HA -0.01 0.13 0.51 -0.75 4.56 4.44 2d3uB1 TYR 103 HB2 0.00 -0.09 0.07 -0.04 3.06 3.00 2d3uB1 TYR 103 HB3 0.01 0.19 -0.23 -0.04 2.98 2.90 2d3uB1 TYR 103 HD2 0.00 0.17 -0.40 -0.04 7.15 6.88 2d3uB1 TYR 103 HE2 -0.10 0.07 -0.15 -0.04 6.85 6.64 2d3uB1 GLY 104 H 0.13 0.09 0.16 -0.55 8.43 8.27 2d3uB1 GLY 104 HA2 -0.04 0.17 1.01 -0.51 4.01 4.63 2d3uB1 GLY 104 HA3 -0.01 0.10 0.37 -0.51 4.01 3.96 2d3uB1 ALA 105 H -0.04 0.34 0.08 -0.55 8.40 8.23 2d3uB1 ALA 105 HA -0.01 0.07 0.31 -0.75 4.34 3.95 2d3uB1 ALA 105 HB3 -0.11 0.17 -0.01 -0.04 1.41 1.42 2d3uB1 LYS 106 H -0.07 0.06 -0.19 -0.55 8.42 7.66 2d3uB1 LYS 106 HA -0.10 0.18 0.41 -0.75 4.32 4.05 2d3uB1 LYS 106 HB2 -0.04 -0.14 0.08 -0.04 1.87 1.73 2d3uB1 LYS 106 HB3 -0.06 0.06 0.01 -0.04 1.79 1.75 2d3uB1 LYS 106 HG2 -0.15 0.02 0.10 -0.04 1.46 1.40 2d3uB1 LYS 106 HG3 -0.09 0.00 0.04 -0.04 1.46 1.38 2d3uB1 LYS 106 HD2 -0.18 0.04 0.02 -0.04 1.69 1.52 2d3uB1 LYS 106 HD3 -0.10 -0.01 0.02 -0.04 1.68 1.55 2d3uB1 LYS 106 HE2 -0.25 0.18 0.04 -0.04 2.99 2.91 2d3uB1 LYS 106 HE3 -0.20 0.01 0.01 -0.04 2.99 2.77 2d3uB1 ASP 107 H 0.02 0.01 -0.13 -0.55 8.40 7.74 2d3uB1 ASP 107 HA -0.01 0.06 0.35 -0.75 4.63 4.27 2d3uB1 ASP 107 HB2 0.16 0.14 0.11 -0.04 2.71 3.08 2d3uB1 ASP 107 HB3 0.01 -0.08 0.02 -0.04 2.70 2.61 2d3uB1 VAL 108 H 0.05 0.38 -0.40 -0.55 8.24 7.72 2d3uB1 VAL 108 HA -0.04 -0.05 0.39 -0.75 4.13 3.67 2d3uB1 VAL 108 HB 0.02 0.15 0.10 -0.04 2.12 2.35 2d3uB1 VAL 108 HG13 -0.02 0.04 -0.13 -0.04 0.97 0.82 2d3uB1 VAL 108 HG23 0.19 -0.02 -0.13 -0.04 0.95 0.94 2d3uB1 ARG 109 H -0.05 0.62 0.02 -0.55 8.46 8.50 2d3uB1 ARG 109 HA -0.07 0.12 0.31 -0.75 4.34 3.95 2d3uB1 ARG 109 HB2 -0.09 -0.03 0.16 -0.04 1.90 1.90 2d3uB1 ARG 109 HB3 -0.09 -0.05 0.03 -0.04 1.80 1.65 2d3uB1 ARG 109 HG2 -0.12 0.14 0.03 -0.04 1.67 1.68 2d3uB1 ARG 109 HG3 -0.12 0.10 0.02 -0.04 1.67 1.64 2d3uB1 ARG 109 HD2 -0.30 0.21 -0.23 -0.04 3.22 2.86 2d3uB1 ARG 109 HD3 -0.21 -0.16 -0.11 -0.04 3.22 2.70 2d3uB1 ASN 110 H -0.05 0.53 -0.25 -0.55 8.53 8.22 2d3uB1 ASN 110 HA -0.04 0.15 0.58 -0.75 4.76 4.70 2d3uB1 ASN 110 HB2 -0.03 -0.07 0.03 -0.04 2.88 2.76 2d3uB1 ASN 110 HB3 -0.03 -0.05 0.13 -0.04 2.79 2.80 2d3uB1 ASN 110 HD21 -0.04 -0.04 -0.05 -0.04 7.03 6.85 2d3uB1 ASN 110 HD22 -0.03 -0.11 -0.18 -0.04 7.74 7.38 2d3uB1 LEU 111 H -0.05 0.46 -0.75 -0.55 8.37 7.48 2d3uB1 LEU 111 HA -0.06 0.05 0.29 -0.75 4.35 3.89 2d3uB1 LEU 111 HB2 -0.04 0.12 -0.09 -0.04 1.64 1.60 2d3uB1 LEU 111 HB3 -0.04 -0.13 0.17 -0.04 1.64 1.60 2d3uB1 LEU 111 HG -0.04 0.15 -0.17 -0.04 1.64 1.54 2d3uB1 LEU 111 HD13 -0.04 -0.03 -0.02 -0.04 0.93 0.80 2d3uB1 LEU 111 HD23 -0.06 0.05 0.08 -0.04 0.89 0.91 2d3uB1 SER 112 H -0.05 0.56 -0.18 -0.55 8.46 8.24 2d3uB1 SER 112 HA -0.04 0.10 0.42 -0.75 4.49 4.22 2d3uB1 SER 112 HB2 -0.03 -0.05 0.11 -0.04 3.95 3.94 2d3uB1 SER 112 HB3 -0.03 0.10 0.13 -0.04 3.93 4.09 2d3uB1 SER 113 H -0.03 0.19 0.21 -0.55 8.46 8.27 2d3uB1 SER 113 HA -0.04 0.12 0.38 -0.75 4.49 4.20 2d3uB1 SER 113 HB2 -0.02 0.03 0.06 -0.04 3.95 3.97 2d3uB1 SER 113 HB3 -0.02 0.09 0.16 -0.04 3.93 4.11 2d3uB1 LYS 114 H -0.05 0.10 -0.17 -0.55 8.42 7.74 2d3uB1 LYS 114 HA -0.03 0.11 0.39 -0.75 4.32 4.04 2d3uB1 LYS 114 HB2 -0.01 0.02 0.08 -0.04 1.87 1.93 2d3uB1 LYS 114 HB3 -0.05 -0.07 0.03 -0.04 1.79 1.66 2d3uB1 LYS 114 HG2 0.03 -0.02 -0.25 -0.04 1.46 1.18 2d3uB1 LYS 114 HG3 0.04 0.02 0.02 -0.04 1.46 1.49 2d3uB1 LYS 114 HD2 0.05 -0.04 0.03 -0.04 1.69 1.68 2d3uB1 LYS 114 HD3 0.10 0.01 0.00 -0.04 1.68 1.75 2d3uB1 LYS 114 HE2 0.08 0.03 0.12 -0.04 2.99 3.19 2d3uB1 LYS 114 HE3 0.19 -0.01 0.01 -0.04 2.99 3.13 2d3uB1 ALA 115 H -0.23 0.12 -0.31 -0.55 8.40 7.44 2d3uB1 ALA 115 HA -1.41 0.03 0.34 -0.75 4.34 2.54 2d3uB1 ALA 115 HB3 -0.37 0.04 -0.15 -0.04 1.41 0.90 2d3uB1 VAL 116 H -0.13 0.66 -0.13 -0.55 8.24 8.09 2d3uB1 VAL 116 HA -0.08 0.00 0.28 -0.75 4.13 3.58 2d3uB1 VAL 116 HB -0.02 0.02 0.03 -0.04 2.12 2.11 2d3uB1 VAL 116 HG13 0.11 -0.02 -0.14 -0.04 0.97 0.87 2d3uB1 VAL 116 HG23 -0.05 0.06 -0.13 -0.04 0.95 0.79 2d3uB1 ASN 117 H -0.03 0.70 -0.26 -0.55 8.53 8.39 2d3uB1 ASN 117 HA 0.10 0.02 0.45 -0.75 4.76 4.57 2d3uB1 ASN 117 HB2 0.01 0.10 0.14 -0.04 2.88 3.09 2d3uB1 ASN 117 HB3 0.02 -0.05 0.01 -0.04 2.79 2.73 2d3uB1 ASN 117 HD21 -0.02 -0.10 -0.04 -0.04 7.03 6.84 2d3uB1 ASN 117 HD22 -0.01 -0.05 -0.16 -0.04 7.74 7.48 2d3uB1 HIS 118 H 0.03 0.50 -0.14 -0.55 8.41 8.25 2d3uB1 HIS 118 HA -0.01 0.05 0.49 -0.75 4.63 4.40 2d3uB1 HIS 118 HB2 0.05 0.09 0.13 -0.04 3.26 3.50 2d3uB1 HIS 118 HB3 -0.06 0.07 0.15 -0.04 3.20 3.33 2d3uB1 HIS 118 HD2 -0.18 0.06 0.04 -0.04 6.97 6.83 2d3uB1 HIS 118 HE1 0.04 -0.15 -0.03 -0.04 7.75 7.57 2d3uB1 ILE 119 H -0.02 0.63 -0.16 -0.55 8.25 8.15 2d3uB1 ILE 119 HA -0.08 -0.02 0.42 -0.75 4.18 3.75 2d3uB1 ILE 119 HB -0.12 0.15 0.10 -0.04 1.89 1.98 2d3uB1 ILE 119 HG12 0.08 -0.05 0.07 -0.04 1.49 1.55 2d3uB1 ILE 119 HG13 0.04 0.08 0.03 -0.04 1.21 1.32 2d3uB1 ILE 119 HG23 -0.14 0.00 -0.10 -0.04 0.93 0.65 2d3uB1 ILE 119 HD13 -0.02 -0.02 -0.15 -0.04 0.88 0.65 2d3uB1 HIS 120 H 0.04 0.42 -0.30 -0.55 8.41 8.03 2d3uB1 HIS 120 HA 0.02 0.01 0.45 -0.75 4.63 4.36 2d3uB1 HIS 120 HB2 -0.03 0.16 0.20 -0.04 3.26 3.55 2d3uB1 HIS 120 HB3 0.00 -0.03 -0.01 -0.04 3.20 3.12 2d3uB1 HIS 120 HD2 -0.04 -0.00 0.04 -0.04 6.97 6.92 2d3uB1 HIS 120 HE1 -0.08 -0.06 -0.01 -0.04 7.75 7.56 2d3uB1 SER 121 H -0.00 0.40 -0.20 -0.55 8.46 8.11 2d3uB1 SER 121 HA 0.02 0.04 0.49 -0.75 4.49 4.29 2d3uB1 SER 121 HB2 -0.04 -0.04 0.08 -0.04 3.95 3.91 2d3uB1 SER 121 HB3 -0.01 0.05 0.14 -0.04 3.93 4.06 2d3uB1 VAL 122 H -0.20 0.54 -0.12 -0.55 8.24 7.92 2d3uB1 VAL 122 HA -0.13 0.03 0.39 -0.75 4.13 3.67 2d3uB1 VAL 122 HB -0.07 0.15 0.09 -0.04 2.12 2.25 2d3uB1 VAL 122 HG13 -0.02 -0.02 -0.19 -0.04 0.97 0.70 2d3uB1 VAL 122 HG23 -0.47 0.04 -0.05 -0.04 0.95 0.43 2d3uB1 TRP 123 H 0.17 0.52 -0.18 -0.55 7.97 7.94 2d3uB1 TRP 123 HA -0.06 0.02 0.36 -0.75 4.62 4.18 2d3uB1 TRP 123 HB2 -0.10 0.04 0.13 -0.04 3.23 3.27 2d3uB1 TRP 123 HB3 -0.06 0.11 0.15 -0.04 3.23 3.39 2d3uB1 TRP 123 HD1 -0.00 0.02 -0.14 -0.04 7.22 7.06 2d3uB1 TRP 123 HE1 -0.01 -0.04 -0.05 -0.04 10.20 10.06 2d3uB1 TRP 123 HE3 -0.05 -0.04 0.04 -0.04 7.59 7.50 2d3uB1 TRP 123 HZ2 -0.01 -0.08 -0.17 -0.04 7.44 7.14 2d3uB1 TRP 123 HZ3 -0.02 0.17 0.04 -0.04 7.13 7.28 2d3uB1 TRP 123 HH2 -0.01 -0.01 -0.10 -0.04 7.19 7.03 2d3uB1 LYS 124 H 0.13 0.46 -0.23 -0.55 8.42 8.23 2d3uB1 LYS 124 HA -0.01 0.00 0.43 -0.75 4.32 3.98 2d3uB1 LYS 124 HB2 0.10 0.04 0.14 -0.04 1.87 2.10 2d3uB1 LYS 124 HB3 0.02 0.11 0.16 -0.04 1.79 2.04 2d3uB1 LYS 124 HG2 -0.01 0.00 -0.16 -0.04 1.46 1.25 2d3uB1 LYS 124 HG3 0.02 -0.03 0.03 -0.04 1.46 1.44 2d3uB1 LYS 124 HD2 0.03 -0.02 0.00 -0.04 1.69 1.67 2d3uB1 LYS 124 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 2d3uB1 LYS 124 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 2d3uB1 LYS 124 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2d3uB1 ASP 125 H -0.05 0.54 -0.16 -0.55 8.40 8.18 2d3uB1 ASP 125 HA -0.07 -0.03 0.39 -0.75 4.63 4.17 2d3uB1 ASP 125 HB2 -0.06 -0.01 0.13 -0.04 2.71 2.73 2d3uB1 ASP 125 HB3 -0.08 0.14 0.17 -0.04 2.70 2.89 2d3uB1 LEU 126 H -0.18 0.50 -0.18 -0.55 8.37 7.96 2d3uB1 LEU 126 HA -0.18 0.09 0.44 -0.75 4.35 3.95 2d3uB1 LEU 126 HB2 -0.52 0.13 0.20 -0.04 1.64 1.41 2d3uB1 LEU 126 HB3 -0.43 -0.05 0.00 -0.04 1.64 1.12 2d3uB1 LEU 126 HG -0.13 0.08 -0.02 -0.04 1.64 1.53 2d3uB1 LEU 126 HD13 -0.12 -0.04 -0.05 -0.04 0.93 0.68 2d3uB1 LEU 126 HD23 -0.15 0.00 -0.05 -0.04 0.89 0.66 2d3uB1 LEU 127 H -0.37 0.45 -0.15 -0.55 8.37 7.76 2d3uB1 LEU 127 HA -0.25 0.01 0.34 -0.75 4.35 3.70 2d3uB1 LEU 127 HB2 -0.18 0.09 0.13 -0.04 1.64 1.64 2d3uB1 LEU 127 HB3 -0.15 -0.09 0.05 -0.04 1.64 1.42 2d3uB1 LEU 127 HG -0.87 0.26 0.09 -0.04 1.64 1.07 2d3uB1 LEU 127 HD13 0.02 -0.05 -0.02 -0.04 0.93 0.84 2d3uB1 LEU 127 HD23 -0.41 -0.02 -0.00 -0.04 0.89 0.41 2d3uB1 GLU 128 H -0.12 0.38 -0.25 -0.55 8.60 8.06 2d3uB1 GLU 128 HA -0.06 0.12 0.81 -0.75 4.29 4.40 2d3uB1 GLU 128 HB2 -0.05 0.01 0.04 -0.04 2.09 2.04 2d3uB1 GLU 128 HB3 -0.04 -0.09 0.08 -0.04 1.99 1.90 2d3uB1 GLU 128 HG2 -0.04 -0.05 -0.11 -0.04 2.34 2.10 2d3uB1 GLU 128 HG3 -0.06 0.42 0.05 -0.04 2.34 2.71 2d3uB1 ASP 129 H -0.10 0.66 -0.04 -0.55 8.40 8.37 2d3uB1 ASP 129 HA -0.05 0.04 0.88 -0.75 4.63 4.75 2d3uB1 ASP 129 HB2 -0.04 -0.04 -0.03 -0.04 2.71 2.56 2d3uB1 ASP 129 HB3 -0.06 0.17 0.16 -0.04 2.70 2.93 2d3uB1 THR 130 H -0.05 0.12 0.07 -0.55 8.28 7.87 2d3uB1 THR 130 HA -0.07 0.29 0.98 -0.75 4.39 4.84 2d3uB1 THR 130 HB -0.05 0.01 0.11 -0.04 4.32 4.35 2d3uB1 THR 130 HG23 -0.07 0.02 -0.18 -0.04 1.22 0.95 2d3uB1 VAL 131 H -0.04 -0.09 -0.09 -0.55 8.24 7.48 2d3uB1 VAL 131 HA -0.02 0.30 0.92 -0.75 4.13 4.57 2d3uB1 VAL 131 HB -0.01 0.03 -0.01 -0.04 2.12 2.08 2d3uB1 VAL 131 HG13 -0.02 -0.02 -0.22 -0.04 0.97 0.67 2d3uB1 VAL 131 HG23 -0.02 -0.02 -0.06 -0.04 0.95 0.81 2d3uB1 THR 132 H -0.03 -0.10 0.02 -0.55 8.28 7.63 2d3uB1 THR 132 HA -0.00 0.12 0.50 -0.75 4.39 4.26 2d3uB1 THR 132 HB -0.02 -0.02 0.08 -0.04 4.32 4.32 2d3uB1 THR 132 HG23 0.01 0.06 -0.05 -0.04 1.22 1.20 2d3uB1 PRO 133 HA 0.00 0.28 0.58 -0.51 4.44 4.79 2d3uB1 PRO 133 HB2 0.07 -0.13 0.09 -0.04 2.28 2.26 2d3uB1 PRO 133 HB3 0.06 0.09 0.16 -0.04 2.02 2.29 2d3uB1 PRO 133 HG2 0.11 -0.08 0.09 -0.04 2.03 2.12 2d3uB1 PRO 133 HG3 0.09 0.17 0.10 -0.04 2.03 2.34 2d3uB1 PRO 133 HD2 0.03 -0.06 0.24 -0.04 3.68 3.85 2d3uB1 PRO 133 HD3 0.02 0.38 0.37 -0.04 3.65 4.38 2d3uB1 ILE 134 H -0.03 0.84 0.40 -0.55 8.25 8.90 2d3uB1 ILE 134 HA -0.00 -0.00 0.79 -0.75 4.18 4.22 2d3uB1 ILE 134 HB -0.04 0.11 0.02 -0.04 1.89 1.94 2d3uB1 ILE 134 HG12 -0.02 -0.06 -0.03 -0.04 1.49 1.33 2d3uB1 ILE 134 HG13 -0.05 0.18 -0.11 -0.04 1.21 1.20 2d3uB1 ILE 134 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.81 2d3uB1 ILE 134 HD13 -0.07 -0.04 -0.08 -0.04 0.88 0.66 2d3uB1 ASP 135 H 0.02 0.02 0.15 -0.55 8.40 8.05 2d3uB1 ASP 135 HA -0.02 0.16 0.48 -0.75 4.63 4.49 2d3uB1 ASP 135 HB2 0.02 0.02 0.10 -0.04 2.71 2.81 2d3uB1 ASP 135 HB3 0.03 -0.13 0.08 -0.04 2.70 2.64 2d3uB1 THR 136 H -0.07 0.36 0.23 -0.55 8.28 8.26 2d3uB1 THR 136 HA -0.12 0.14 0.82 -0.75 4.39 4.48 2d3uB1 THR 136 HB -0.09 -0.09 -0.12 -0.04 4.32 3.97 2d3uB1 THR 136 HG23 -0.03 0.04 -0.35 -0.04 1.22 0.83 2d3uB1 THR 137 H -0.54 0.76 0.36 -0.55 8.28 8.31 2d3uB1 THR 137 HA -0.21 0.33 1.01 -0.75 4.39 4.77 2d3uB1 THR 137 HB -1.57 -0.01 0.09 -0.04 4.32 2.79 2d3uB1 THR 137 HG23 -0.14 -0.00 -0.17 -0.04 1.22 0.87 2d3uB1 ILE 138 H -0.07 0.56 0.25 -0.55 8.25 8.45 2d3uB1 ILE 138 HA 0.04 0.36 1.09 -0.75 4.18 4.91 2d3uB1 ILE 138 HB 0.08 0.01 -0.11 -0.04 1.89 1.82 2d3uB1 ILE 138 HG12 0.08 -0.06 -0.29 -0.04 1.49 1.17 2d3uB1 ILE 138 HG13 0.11 0.06 -0.08 -0.04 1.21 1.27 2d3uB1 ILE 138 HG23 0.09 -0.01 -0.15 -0.04 0.93 0.81 2d3uB1 ILE 138 HD13 0.22 -0.00 -0.17 -0.04 0.88 0.89 2d3uB1 MET 139 H 0.15 0.64 0.31 -0.55 8.47 9.03 2d3uB1 MET 139 HA 0.07 0.15 0.87 -0.75 4.52 4.86 2d3uB1 MET 139 HB2 0.22 -0.01 -0.07 -0.04 2.15 2.25 2d3uB1 MET 139 HB3 0.11 0.02 0.04 -0.04 2.03 2.16 2d3uB1 MET 139 HG2 0.22 -0.04 -0.47 -0.04 2.63 2.30 2d3uB1 MET 139 HG3 0.35 -0.01 -0.11 -0.04 2.56 2.75 2d3uB1 MET 139 HE3 0.08 -0.03 0.04 -0.04 2.10 2.15 2d3uB1 ALA 140 H 0.05 0.15 0.10 -0.55 8.40 8.15 2d3uB1 ALA 140 HA 0.04 0.28 0.79 -0.75 4.34 4.70 2d3uB1 ALA 140 HB3 0.02 -0.01 -0.06 -0.04 1.41 1.31 2d3uB1 LYS 141 H 0.05 0.68 0.13 -0.55 8.42 8.72 2d3uB1 LYS 141 HA 0.01 0.05 0.45 -0.75 4.32 4.08 2d3uB1 LYS 141 HB2 0.05 -0.07 0.01 -0.04 1.87 1.82 2d3uB1 LYS 141 HB3 0.01 0.01 -0.14 -0.04 1.79 1.63 2d3uB1 LYS 141 HG2 0.03 -0.00 -0.15 -0.04 1.46 1.29 2d3uB1 LYS 141 HG3 0.06 0.06 -0.32 -0.04 1.46 1.21 2d3uB1 LYS 141 HD2 0.06 -0.04 -0.13 -0.04 1.69 1.54 2d3uB1 LYS 141 HD3 0.03 -0.01 -0.11 -0.04 1.68 1.55 2d3uB1 LYS 141 HE2 0.05 -0.02 -0.13 -0.04 2.99 2.85 2d3uB1 LYS 141 HE3 0.08 0.10 -0.27 -0.04 2.99 2.85 2d3uB1 ASN 142 H -0.04 0.17 0.09 -0.55 8.53 8.19 2d3uB1 ASN 142 HA -0.06 0.45 0.80 -0.75 4.76 5.19 2d3uB1 ASN 142 HB2 -0.10 -0.06 0.24 -0.04 2.88 2.91 2d3uB1 ASN 142 HB3 -0.14 0.09 0.10 -0.04 2.79 2.80 2d3uB1 ASN 142 HD21 0.01 -0.19 -0.00 -0.04 7.03 6.81 2d3uB1 ASN 142 HD22 -0.01 0.41 0.08 -0.04 7.74 8.18 2d3uB1 GLU 143 H -0.11 0.20 0.14 -0.55 8.60 8.28 2d3uB1 GLU 143 HA -0.35 0.17 0.91 -0.75 4.29 4.27 2d3uB1 GLU 143 HB2 -0.03 -0.00 -0.04 -0.04 2.09 1.98 2d3uB1 GLU 143 HB3 -0.46 0.07 -0.01 -0.04 1.99 1.54 2d3uB1 GLU 143 HG2 -0.13 0.07 -0.12 -0.04 2.34 2.12 2d3uB1 GLU 143 HG3 -0.05 -0.14 -0.52 -0.04 2.34 1.59 2d3uB1 VAL 144 H -0.60 0.11 0.17 -0.55 8.24 7.37 2d3uB1 VAL 144 HA -0.60 0.42 1.05 -0.75 4.13 4.24 2d3uB1 VAL 144 HB -0.38 -0.10 0.08 -0.04 2.12 1.68 2d3uB1 VAL 144 HG13 -0.07 0.03 -0.31 -0.04 0.97 0.58 2d3uB1 VAL 144 HG23 -1.00 -0.00 -0.17 -0.04 0.95 -0.26 2d3uB1 PHE 145 H -0.57 0.68 0.39 -0.55 8.34 8.29 2d3uB1 PHE 145 HA -0.15 0.07 0.78 -0.75 4.62 4.57 2d3uB1 PHE 145 HB2 -0.59 0.03 -0.08 -0.04 3.15 2.47 2d3uB1 PHE 145 HB3 -0.07 0.04 0.12 -0.04 3.06 3.10 2d3uB1 PHE 145 HD2 -0.19 0.02 -0.07 -0.04 7.28 6.99 2d3uB1 PHE 145 HE2 -0.04 -0.04 -0.11 -0.04 7.38 7.14 2d3uB1 PHE 145 HZ -0.03 -0.06 -0.10 -0.04 7.32 7.09 2d3uB1 CYS 146 H 0.18 0.14 0.16 -0.55 8.50 8.43 2d3uB1 CYS 146 HA 0.18 0.29 0.89 -0.75 4.58 5.18 2d3uB1 CYS 146 HB2 0.08 -0.07 -0.03 -0.04 2.97 2.90 2d3uB1 CYS 146 HB3 0.09 -0.05 0.04 -0.04 2.97 3.01 2d3uB1 VAL 147 H 0.25 0.59 0.27 -0.55 8.24 8.79 2d3uB1 VAL 147 HA 0.24 0.01 0.16 -0.75 4.13 3.78 2d3uB1 VAL 147 HB -0.00 -0.06 -0.05 -0.04 2.12 1.97 2d3uB1 VAL 147 HG13 0.04 0.08 -0.03 -0.04 0.97 1.01 2d3uB1 VAL 147 HG23 0.07 -0.01 -0.06 -0.04 0.95 0.90 2d3uB1 GLN 148 H 0.02 0.13 -0.81 -0.55 8.47 7.26 2d3uB1 GLN 148 HA 0.00 0.08 0.41 -0.75 4.36 4.10 2d3uB1 GLN 148 HB2 0.01 -0.03 -0.22 -0.04 2.15 1.86 2d3uB1 GLN 148 HB3 0.02 0.16 0.01 -0.04 2.02 2.17 2d3uB1 GLN 148 HG2 0.00 -0.01 0.01 -0.04 2.40 2.35 2d3uB1 GLN 148 HG3 0.00 -0.01 0.07 -0.04 2.39 2.41 2d3uB1 GLN 148 HE21 -0.01 0.00 0.03 -0.04 6.97 6.94 2d3uB1 GLN 148 HE22 -0.01 -0.01 0.04 -0.04 7.69 7.67 2d3uB1 ARG 154 HA -0.16 -0.07 0.34 -0.75 4.34 3.69 2d3uB1 ARG 154 HB2 -0.21 -0.04 -0.02 -0.04 1.90 1.59 2d3uB1 ARG 154 HB3 -0.47 0.05 -0.11 -0.04 1.80 1.23 2d3uB1 ARG 154 HG2 -1.05 0.03 -0.07 -0.04 1.67 0.55 2d3uB1 ARG 154 HG3 -0.29 -0.06 -0.01 -0.04 1.67 1.27 2d3uB1 ARG 154 HD2 -0.24 0.03 -0.05 -0.04 3.22 2.92 2d3uB1 ARG 154 HD3 -0.19 -0.03 -0.03 -0.04 3.22 2.94 2d3uB1 LYS 155 H 0.15 0.07 0.06 -0.55 8.42 8.14 2d3uB1 LYS 155 HA -0.03 0.24 0.88 -0.75 4.32 4.65 2d3uB1 LYS 155 HB2 -0.12 0.07 0.01 -0.04 1.87 1.80 2d3uB1 LYS 155 HB3 -0.14 -0.01 -0.01 -0.04 1.79 1.60 2d3uB1 LYS 155 HG2 -0.17 -0.04 0.04 -0.04 1.46 1.25 2d3uB1 LYS 155 HG3 -0.24 -0.00 -0.13 -0.04 1.46 1.04 2d3uB1 LYS 155 HD2 -2.37 -0.05 -0.07 -0.04 1.69 -0.83 2d3uB1 LYS 155 HD3 -0.58 -0.00 -0.06 -0.04 1.68 0.99 2d3uB1 LYS 155 HE2 -0.24 0.03 -0.05 -0.04 2.99 2.69 2d3uB1 LYS 155 HE3 -0.36 0.04 -0.02 -0.04 2.99 2.61 2d3uB1 PRO 156 HA 0.04 -0.00 0.51 -0.51 4.44 4.48 2d3uB1 PRO 156 HB2 -0.00 0.04 -0.00 -0.04 2.28 2.28 2d3uB1 PRO 156 HB3 -0.01 0.00 0.09 -0.04 2.02 2.07 2d3uB1 PRO 156 HG2 0.01 0.02 -0.05 -0.04 2.03 1.97 2d3uB1 PRO 156 HG3 -0.00 0.05 -0.11 -0.04 2.03 1.93 2d3uB1 PRO 156 HD2 -0.02 0.06 0.19 -0.04 3.68 3.87 2d3uB1 PRO 156 HD3 -0.01 0.22 0.15 -0.04 3.65 3.97 2d3uB1 ALA 157 H 0.04 0.00 0.04 -0.55 8.40 7.94 2d3uB1 ALA 157 HA 0.10 0.03 0.36 -0.75 4.34 4.08 2d3uB1 ALA 157 HB3 0.04 -0.01 -0.05 -0.04 1.41 1.36 2d3uB1 ARG 158 H 0.09 0.05 0.14 -0.55 8.46 8.19 2d3uB1 ARG 158 HA 0.06 0.15 0.58 -0.75 4.34 4.38 2d3uB1 ARG 158 HB2 0.09 -0.08 0.04 -0.04 1.90 1.91 2d3uB1 ARG 158 HB3 0.09 0.07 0.05 -0.04 1.80 1.97 2d3uB1 ARG 158 HG2 0.08 0.06 0.02 -0.04 1.67 1.79 2d3uB1 ARG 158 HG3 0.10 0.02 0.02 -0.04 1.67 1.77 2d3uB1 ARG 158 HD2 0.10 0.01 0.01 -0.04 3.22 3.29 2d3uB1 ARG 158 HD3 0.10 0.01 -0.01 -0.04 3.22 3.28 2d3uB1 LEU 159 H 0.08 0.16 0.14 -0.55 8.37 8.20 2d3uB1 LEU 159 HA 0.07 0.23 0.94 -0.75 4.35 4.84 2d3uB1 LEU 159 HB2 0.08 -0.01 0.04 -0.04 1.64 1.72 2d3uB1 LEU 159 HB3 0.09 0.02 -0.12 -0.04 1.64 1.59 2d3uB1 LEU 159 HG 0.00 -0.02 -0.13 -0.04 1.64 1.45 2d3uB1 LEU 159 HD13 -0.01 0.01 -0.25 -0.04 0.93 0.64 2d3uB1 LEU 159 HD23 -0.04 0.01 -0.14 -0.04 0.89 0.68 2d3uB1 ILE 160 H 0.12 0.72 0.29 -0.55 8.25 8.83 2d3uB1 ILE 160 HA 0.15 0.14 0.87 -0.75 4.18 4.58 2d3uB1 ILE 160 HB 0.10 -0.02 -0.17 -0.04 1.89 1.76 2d3uB1 ILE 160 HG12 0.02 -0.03 -0.13 -0.04 1.49 1.31 2d3uB1 ILE 160 HG13 0.30 0.04 -0.35 -0.04 1.21 1.16 2d3uB1 ILE 160 HG23 0.22 0.03 -0.10 -0.04 0.93 1.04 2d3uB1 ILE 160 HD13 0.10 -0.02 -0.15 -0.04 0.88 0.76 2d3uB1 VAL 161 H 0.19 0.08 0.12 -0.55 8.24 8.08 2d3uB1 VAL 161 HA 0.10 0.41 1.08 -0.75 4.13 4.97 2d3uB1 VAL 161 HB 0.14 -0.22 0.15 -0.04 2.12 2.15 2d3uB1 VAL 161 HG13 0.04 0.04 -0.21 -0.04 0.97 0.80 2d3uB1 VAL 161 HG23 0.17 0.01 -0.22 -0.04 0.95 0.87 2d3uB1 PHE 162 H -0.22 0.59 0.30 -0.55 8.34 8.46 2d3uB1 PHE 162 HA 0.07 0.22 0.78 -0.75 4.62 4.93 2d3uB1 PHE 162 HB2 0.05 0.15 0.09 -0.04 3.15 3.40 2d3uB1 PHE 162 HB3 0.05 -0.04 -0.15 -0.04 3.06 2.89 2d3uB1 PHE 162 HD2 0.04 0.10 -0.28 -0.04 7.28 7.09 2d3uB1 PHE 162 HE2 0.01 -0.04 -0.14 -0.04 7.38 7.18 2d3uB1 PHE 162 HZ 0.01 -0.03 -0.09 -0.04 7.32 7.17 2d3uB1 PRO 163 HA 0.01 0.28 0.71 -0.51 4.44 4.93 2d3uB1 PRO 163 HB2 0.08 -0.09 0.07 -0.04 2.28 2.30 2d3uB1 PRO 163 HB3 0.05 0.14 0.04 -0.04 2.02 2.21 2d3uB1 PRO 163 HG2 0.15 -0.00 -0.09 -0.04 2.03 2.05 2d3uB1 PRO 163 HG3 0.13 0.00 -0.02 -0.04 2.03 2.10 2d3uB1 PRO 163 HD2 0.23 0.30 0.26 -0.04 3.68 4.43 2d3uB1 PRO 163 HD3 0.15 0.13 0.05 -0.04 3.65 3.94 2d3uB1 ASP 164 H 0.10 0.18 0.15 -0.55 8.40 8.28 2d3uB1 ASP 164 HA 0.14 0.16 0.36 -0.75 4.63 4.54 2d3uB1 ASP 164 HB2 0.19 0.15 0.15 -0.04 2.71 3.16 2d3uB1 ASP 164 HB3 0.26 -0.06 0.10 -0.04 2.70 2.96 2d3uB1 LEU 165 H 0.10 0.16 0.12 -0.55 8.37 8.21 2d3uB1 LEU 165 HA 0.11 0.18 0.35 -0.75 4.35 4.24 2d3uB1 LEU 165 HB2 0.03 0.35 0.02 -0.04 1.64 2.00 2d3uB1 LEU 165 HB3 -0.02 -0.20 0.08 -0.04 1.64 1.46 2d3uB1 LEU 165 HG 0.24 -0.04 -0.33 -0.04 1.64 1.47 2d3uB1 LEU 165 HD13 0.05 0.03 -0.06 -0.04 0.93 0.91 2d3uB1 LEU 165 HD23 0.01 0.02 -0.25 -0.04 0.89 0.63 2d3uB1 GLY 166 H 0.27 0.02 -0.22 -0.55 8.43 7.96 2d3uB1 GLY 166 HA2 0.26 0.09 0.37 -0.51 4.01 4.23 2d3uB1 GLY 166 HA3 0.33 0.05 0.20 -0.51 4.01 4.08 2d3uB1 VAL 167 H 0.16 0.14 -0.29 -0.55 8.24 7.70 2d3uB1 VAL 167 HA 0.07 0.07 0.43 -0.75 4.13 3.95 2d3uB1 VAL 167 HB 0.10 0.16 0.02 -0.04 2.12 2.36 2d3uB1 VAL 167 HG13 0.04 0.02 -0.09 -0.04 0.97 0.90 2d3uB1 VAL 167 HG23 0.07 -0.01 0.02 -0.04 0.95 0.98 2d3uB1 ARG 168 H 0.12 0.36 -0.29 -0.55 8.46 8.10 2d3uB1 ARG 168 HA 0.11 0.01 0.38 -0.75 4.34 4.08 2d3uB1 ARG 168 HB2 0.08 0.06 0.09 -0.04 1.90 2.09 2d3uB1 ARG 168 HB3 0.07 0.06 -0.01 -0.04 1.80 1.88 2d3uB1 ARG 168 HG2 0.14 -0.05 -0.06 -0.04 1.67 1.66 2d3uB1 ARG 168 HG3 0.14 0.14 -0.27 -0.04 1.67 1.64 2d3uB1 ARG 168 HD2 0.07 0.03 -0.07 -0.04 3.22 3.21 2d3uB1 ARG 168 HD3 0.15 0.09 -0.04 -0.04 3.22 3.38 2d3uB1 VAL 169 H 0.08 0.45 -0.19 -0.55 8.24 8.04 2d3uB1 VAL 169 HA -0.00 0.12 0.38 -0.75 4.13 3.87 2d3uB1 VAL 169 HB 0.03 0.05 0.10 -0.04 2.12 2.26 2d3uB1 VAL 169 HG13 -0.08 -0.02 -0.16 -0.04 0.97 0.67 2d3uB1 VAL 169 HG23 0.04 0.06 -0.04 -0.04 0.95 0.97 2d3uB1 CYS 170 H 0.09 0.36 -0.33 -0.55 8.50 8.07 2d3uB1 CYS 170 HA 0.14 -0.02 0.37 -0.75 4.58 4.32 2d3uB1 CYS 170 HB2 0.16 0.14 0.16 -0.04 2.97 3.39 2d3uB1 CYS 170 HB3 0.39 -0.02 -0.02 -0.04 2.97 3.28 2d3uB1 GLU 171 H 0.12 0.53 -0.17 -0.55 8.60 8.53 2d3uB1 GLU 171 HA 0.17 0.02 0.38 -0.75 4.29 4.11 2d3uB1 GLU 171 HB2 0.13 0.22 0.14 -0.04 2.09 2.53 2d3uB1 GLU 171 HB3 0.18 -0.12 0.01 -0.04 1.99 2.02 2d3uB1 GLU 171 HG2 0.14 -0.02 0.02 -0.04 2.34 2.44 2d3uB1 GLU 171 HG3 0.12 0.29 0.03 -0.04 2.34 2.73 2d3uB1 LYS 172 H 0.07 0.50 -0.24 -0.55 8.42 8.20 2d3uB1 LYS 172 HA 0.14 -0.03 0.46 -0.75 4.32 4.14 2d3uB1 LYS 172 HB2 -0.04 0.16 0.18 -0.04 1.87 2.13 2d3uB1 LYS 172 HB3 -0.10 -0.07 0.06 -0.04 1.79 1.64 2d3uB1 LYS 172 HG2 0.03 -0.04 0.04 -0.04 1.46 1.45 2d3uB1 LYS 172 HG3 0.03 0.14 0.09 -0.04 1.46 1.68 2d3uB1 LYS 172 HD2 -0.08 -0.05 -0.02 -0.04 1.69 1.50 2d3uB1 LYS 172 HD3 -0.20 -0.04 0.06 -0.04 1.68 1.45 2d3uB1 LYS 172 HE2 -0.13 0.02 -0.26 -0.04 2.99 2.58 2d3uB1 LYS 172 HE3 -0.11 -0.05 0.00 -0.04 2.99 2.79 2d3uB1 MET 173 H -0.00 0.46 -0.14 -0.55 8.47 8.25 2d3uB1 MET 173 HA -0.10 -0.08 0.42 -0.75 4.52 4.00 2d3uB1 MET 173 HB2 -0.29 0.12 0.16 -0.04 2.15 2.10 2d3uB1 MET 173 HB3 -0.59 0.05 0.03 -0.04 2.03 1.48 2d3uB1 MET 173 HG2 -0.27 0.02 -0.27 -0.04 2.63 2.07 2d3uB1 MET 173 HG3 -0.19 0.21 -0.00 -0.04 2.56 2.54 2d3uB1 MET 173 HE3 -0.18 0.01 -0.14 -0.04 2.10 1.76 2d3uB1 ALA 174 H 0.23 0.48 -0.17 -0.55 8.40 8.39 2d3uB1 ALA 174 HA 0.24 0.03 0.64 -0.75 4.34 4.50 2d3uB1 ALA 174 HB3 0.36 0.01 0.06 -0.04 1.41 1.79 2d3uB1 LEU 175 H 0.12 0.55 -0.02 -0.55 8.37 8.47 2d3uB1 LEU 175 HA 0.01 0.18 1.08 -0.75 4.35 4.87 2d3uB1 LEU 175 HB2 0.06 0.14 0.02 -0.04 1.64 1.81 2d3uB1 LEU 175 HB3 -0.10 -0.11 0.06 -0.04 1.64 1.45 2d3uB1 LEU 175 HG 0.04 0.01 -0.50 -0.04 1.64 1.15 2d3uB1 LEU 175 HD13 0.13 -0.01 -0.05 -0.04 0.93 0.96 2d3uB1 LEU 175 HD23 -0.33 0.00 -0.03 -0.04 0.89 0.48 2d3uB1 TYR 176 H 0.17 0.65 0.19 -0.55 8.29 8.75 2d3uB1 TYR 176 HA 0.04 0.05 0.38 -0.75 4.56 4.28 2d3uB1 TYR 176 HB2 -0.01 -0.04 0.22 -0.04 3.06 3.19 2d3uB1 TYR 176 HB3 -0.01 0.01 0.16 -0.04 2.98 3.10 2d3uB1 TYR 176 HD2 -0.01 -0.02 -0.08 -0.04 7.15 7.00 2d3uB1 TYR 176 HE2 -0.19 0.00 -0.06 -0.04 6.85 6.55 2d3uB1 ASP 177 H 0.12 0.23 -0.11 -0.55 8.40 8.08 2d3uB1 ASP 177 HA -0.06 0.08 0.37 -0.75 4.63 4.26 2d3uB1 ASP 177 HB2 0.07 0.10 0.13 -0.04 2.71 2.97 2d3uB1 ASP 177 HB3 0.02 0.04 0.06 -0.04 2.70 2.78 2d3uB1 VAL 178 H -0.03 0.12 -0.34 -0.55 8.24 7.44 2d3uB1 VAL 178 HA -0.05 0.05 0.38 -0.75 4.13 3.76 2d3uB1 VAL 178 HB -0.11 0.07 0.15 -0.04 2.12 2.18 2d3uB1 VAL 178 HG13 -0.14 0.00 -0.14 -0.04 0.97 0.65 2d3uB1 VAL 178 HG23 -0.01 0.02 -0.01 -0.04 0.95 0.91 2d3uB1 VAL 179 H -0.11 0.69 -0.02 -0.55 8.24 8.25 2d3uB1 VAL 179 HA -0.11 0.02 0.44 -0.75 4.13 3.72 2d3uB1 VAL 179 HB -0.10 -0.10 0.13 -0.04 2.12 2.01 2d3uB1 VAL 179 HG13 -0.14 0.02 -0.04 -0.04 0.97 0.77 2d3uB1 VAL 179 HG23 -0.00 0.06 -0.06 -0.04 0.95 0.91 2d3uB1 SER 180 H -0.17 0.30 -0.52 -0.55 8.46 7.53 2d3uB1 SER 180 HA -0.12 0.06 0.60 -0.75 4.49 4.27 2d3uB1 SER 180 HB2 -0.21 0.07 0.08 -0.04 3.95 3.85 2d3uB1 SER 180 HB3 -0.11 -0.08 0.01 -0.04 3.93 3.72 2d3uB1 THR 181 H -0.11 0.23 -0.16 -0.55 8.28 7.69 2d3uB1 THR 181 HA -0.08 0.20 1.04 -0.75 4.39 4.79 2d3uB1 THR 181 HB -0.05 0.04 0.11 -0.04 4.32 4.37 2d3uB1 THR 181 HG23 -0.04 -0.01 -0.11 -0.04 1.22 1.02 2d3uB1 LEU 182 H -0.10 0.66 0.25 -0.55 8.37 8.63 2d3uB1 LEU 182 HA -0.09 0.03 0.37 -0.75 4.35 3.91 2d3uB1 LEU 182 HB2 -0.03 -0.00 0.16 -0.04 1.64 1.74 2d3uB1 LEU 182 HB3 -0.05 0.04 0.11 -0.04 1.64 1.70 2d3uB1 LEU 182 HG -0.02 0.02 0.00 -0.04 1.64 1.61 2d3uB1 LEU 182 HD13 0.16 -0.00 -0.12 -0.04 0.93 0.93 2d3uB1 LEU 182 HD23 -0.06 -0.03 -0.39 -0.04 0.89 0.36 2d3uB1 PRO 183 HA -0.37 0.04 0.39 -0.51 4.44 4.00 2d3uB1 PRO 183 HB2 -1.75 0.06 0.01 -0.04 2.28 0.55 2d3uB1 PRO 183 HB3 -0.98 -0.03 0.04 -0.04 2.02 1.00 2d3uB1 PRO 183 HG2 -0.30 0.11 0.07 -0.04 2.03 1.87 2d3uB1 PRO 183 HG3 -0.23 -0.01 0.07 -0.04 2.03 1.82 2d3uB1 PRO 183 HD2 -0.29 0.17 -0.38 -0.04 3.68 3.14 2d3uB1 PRO 183 HD3 -0.17 0.13 0.09 -0.04 3.65 3.66 2d3uB1 GLN 184 H -0.44 0.28 -0.20 -0.55 8.47 7.56 2d3uB1 GLN 184 HA -0.18 0.08 0.42 -0.75 4.36 3.92 2d3uB1 GLN 184 HB2 -0.05 0.05 0.09 -0.04 2.15 2.20 2d3uB1 GLN 184 HB3 -0.10 0.09 0.06 -0.04 2.02 2.03 2d3uB1 GLN 184 HG2 -0.05 0.04 0.03 -0.04 2.40 2.38 2d3uB1 GLN 184 HG3 -0.03 0.03 0.00 -0.04 2.39 2.35 2d3uB1 GLN 184 HE21 -0.03 -0.01 -0.05 -0.04 6.97 6.83 2d3uB1 GLN 184 HE22 -0.05 -0.04 -0.08 -0.04 7.69 7.48 2d3uB1 VAL 185 H -0.15 0.33 -0.22 -0.55 8.24 7.65 2d3uB1 VAL 185 HA -0.07 0.02 0.43 -0.75 4.13 3.75 2d3uB1 VAL 185 HB -0.08 0.10 0.08 -0.04 2.12 2.17 2d3uB1 VAL 185 HG13 -0.04 -0.02 -0.16 -0.04 0.97 0.71 2d3uB1 VAL 185 HG23 -0.06 0.02 -0.00 -0.04 0.95 0.87 2d3uB1 VAL 186 H -0.17 0.49 -0.09 -0.55 8.24 7.92 2d3uB1 VAL 186 HA -0.09 0.06 0.49 -0.75 4.13 3.84 2d3uB1 VAL 186 HB -0.19 0.00 0.09 -0.04 2.12 1.98 2d3uB1 VAL 186 HG13 -0.13 -0.03 -0.09 -0.04 0.97 0.69 2d3uB1 VAL 186 HG23 -0.08 0.03 -0.01 -0.04 0.95 0.85 2d3uB1 MET 187 H -0.26 0.63 -0.03 -0.55 8.47 8.27 2d3uB1 MET 187 HA -0.41 0.18 0.82 -0.75 4.52 4.36 2d3uB1 MET 187 HB2 -0.30 0.10 -0.01 -0.04 2.15 1.89 2d3uB1 MET 187 HB3 -0.51 -0.13 -0.03 -0.04 2.03 1.33 2d3uB1 MET 187 HG2 -1.88 0.01 -0.15 -0.04 2.63 0.58 2d3uB1 MET 187 HG3 -0.53 -0.04 -0.20 -0.04 2.56 1.76 2d3uB1 MET 187 HE3 -0.09 -0.02 -0.16 -0.04 2.10 1.79 2d3uB1 GLY 188 H -0.13 0.49 -0.15 -0.55 8.43 8.09 2d3uB1 GLY 188 HA2 -0.06 0.16 0.40 -0.51 4.01 4.00 2d3uB1 GLY 188 HA3 -0.03 -0.05 0.40 -0.51 4.01 3.81 2d3uB1 SER 189 H 0.00 0.12 0.20 -0.55 8.46 8.24 2d3uB1 SER 189 HA -0.14 0.08 0.31 -0.75 4.49 3.99 2d3uB1 SER 189 HB2 -0.07 0.00 0.10 -0.04 3.95 3.94 2d3uB1 SER 189 HB3 0.07 -0.03 0.13 -0.04 3.93 4.06 2d3uB1 SER 190 H -0.04 0.46 -0.39 -0.55 8.46 7.94 2d3uB1 SER 190 HA -0.05 0.21 0.63 -0.75 4.49 4.53 2d3uB1 SER 190 HB2 0.04 0.15 0.06 -0.04 3.95 4.17 2d3uB1 SER 190 HB3 0.17 -0.18 -0.03 -0.04 3.93 3.85 2d3uB1 TYR 191 H -0.08 0.54 -0.35 -0.55 8.29 7.85 2d3uB1 TYR 191 HA -0.22 0.04 0.54 -0.75 4.56 4.17 2d3uB1 TYR 191 HB2 -0.22 0.05 -0.12 -0.04 3.06 2.72 2d3uB1 TYR 191 HB3 -0.27 0.11 0.06 -0.04 2.98 2.84 2d3uB1 TYR 191 HD2 -0.17 0.08 -0.05 -0.04 7.15 6.97 2d3uB1 TYR 191 HE2 0.02 0.19 0.01 -0.04 6.85 7.02 2d3uB1 GLY 192 H -0.46 0.72 0.34 -0.55 8.43 8.49 2d3uB1 GLY 192 HA2 -0.29 0.11 0.21 -0.51 4.01 3.53 2d3uB1 GLY 192 HA3 -0.53 -0.01 0.18 -0.51 4.01 3.15 2d3uB1 PHE 193 H -1.39 0.10 -0.14 -0.55 8.34 6.36 2d3uB1 PHE 193 HA -0.81 0.11 0.24 -0.75 4.62 3.40 2d3uB1 PHE 193 HB2 -0.84 0.04 -0.10 -0.04 3.15 2.21 2d3uB1 PHE 193 HB3 -0.37 0.05 -0.33 -0.04 3.06 2.36 2d3uB1 PHE 193 HD2 -0.99 0.09 -0.00 -0.04 7.28 6.34 2d3uB1 PHE 193 HE2 -0.21 -0.02 -0.00 -0.04 7.38 7.10 2d3uB1 PHE 193 HZ -0.14 0.01 -0.15 -0.04 7.32 7.00 2d3uB1 GLN 194 H -0.60 0.25 -0.74 -0.55 8.47 6.83 2d3uB1 GLN 194 HA 0.03 0.20 0.37 -0.75 4.36 4.20 2d3uB1 GLN 194 HB2 -0.11 -0.05 0.11 -0.04 2.15 2.06 2d3uB1 GLN 194 HB3 -0.05 -0.03 -0.01 -0.04 2.02 1.88 2d3uB1 GLN 194 HG2 -1.10 0.25 -0.06 -0.04 2.40 1.45 2d3uB1 GLN 194 HG3 -1.01 -0.09 -0.37 -0.04 2.39 0.88 2d3uB1 GLN 194 HE21 -0.23 0.11 -0.13 -0.04 6.97 6.68 2d3uB1 GLN 194 HE22 -0.49 0.49 0.03 -0.04 7.69 7.68 2d3uB1 TYR 195 H -0.13 0.41 -0.23 -0.55 8.29 7.79 2d3uB1 TYR 195 HA -0.04 0.16 0.96 -0.75 4.56 4.89 2d3uB1 TYR 195 HB2 -0.09 0.06 -0.02 -0.04 3.06 2.96 2d3uB1 TYR 195 HB3 -0.09 -0.14 -0.14 -0.04 2.98 2.57 2d3uB1 TYR 195 HD2 -0.14 -0.02 -0.09 -0.04 7.15 6.86 2d3uB1 TYR 195 HE2 -0.39 0.02 -0.10 -0.04 6.85 6.34 2d3uB1 SER 196 H -0.12 0.05 0.18 -0.55 8.46 8.02 2d3uB1 SER 196 HA -1.84 0.19 0.57 -0.75 4.49 2.66 2d3uB1 SER 196 HB2 -0.81 0.08 0.19 -0.04 3.95 3.37 2d3uB1 SER 196 HB3 -0.66 0.08 0.13 -0.04 3.93 3.44 2d3uB1 PRO 197 HA -0.08 0.08 0.39 -0.51 4.44 4.32 2d3uB1 PRO 197 HB2 0.04 0.02 0.14 -0.04 2.28 2.45 2d3uB1 PRO 197 HB3 -0.06 0.05 0.15 -0.04 2.02 2.12 2d3uB1 PRO 197 HG2 -0.09 0.17 0.20 -0.04 2.03 2.27 2d3uB1 PRO 197 HG3 -0.18 0.01 0.12 -0.04 2.03 1.94 2d3uB1 PRO 197 HD2 -0.46 0.13 0.22 -0.04 3.68 3.52 2d3uB1 PRO 197 HD3 -0.68 0.14 0.21 -0.04 3.65 3.28 2d3uB1 GLY 198 H -0.19 0.24 -0.13 -0.55 8.43 7.81 2d3uB1 GLY 198 HA2 -0.01 0.05 0.43 -0.51 4.01 3.98 2d3uB1 GLY 198 HA3 -0.06 0.20 0.34 -0.51 4.01 3.97 2d3uB1 GLN 199 H -0.14 0.10 -0.17 -0.55 8.47 7.72 2d3uB1 GLN 199 HA -0.10 0.06 0.47 -0.75 4.36 4.03 2d3uB1 GLN 199 HB2 0.01 -0.05 0.16 -0.04 2.15 2.23 2d3uB1 GLN 199 HB3 -0.02 0.07 0.06 -0.04 2.02 2.10 2d3uB1 GLN 199 HG2 -0.01 0.04 0.05 -0.04 2.40 2.44 2d3uB1 GLN 199 HG3 -0.08 -0.05 0.10 -0.04 2.39 2.32 2d3uB1 GLN 199 HE21 0.06 0.06 0.06 -0.04 6.97 7.10 2d3uB1 GLN 199 HE22 0.03 -0.02 0.04 -0.04 7.69 7.70 2d3uB1 ARG 200 H -0.11 0.53 -0.35 -0.55 8.46 7.98 2d3uB1 ARG 200 HA -0.34 0.07 0.37 -0.75 4.34 3.68 2d3uB1 ARG 200 HB2 0.01 0.09 -0.06 -0.04 1.90 1.90 2d3uB1 ARG 200 HB3 -0.04 0.11 0.07 -0.04 1.80 1.90 2d3uB1 ARG 200 HG2 -0.02 -0.06 -0.21 -0.04 1.67 1.34 2d3uB1 ARG 200 HG3 0.02 0.01 -0.06 -0.04 1.67 1.60 2d3uB1 ARG 200 HD2 0.04 0.02 -0.12 -0.04 3.22 3.12 2d3uB1 ARG 200 HD3 0.02 -0.00 -0.11 -0.04 3.22 3.09 2d3uB1 VAL 201 H -0.07 0.56 -0.12 -0.55 8.24 8.05 2d3uB1 VAL 201 HA -0.09 -0.03 0.30 -0.75 4.13 3.57 2d3uB1 VAL 201 HB -0.02 0.20 0.14 -0.04 2.12 2.39 2d3uB1 VAL 201 HG13 -0.01 -0.02 -0.30 -0.04 0.97 0.60 2d3uB1 VAL 201 HG23 -0.02 0.02 -0.13 -0.04 0.95 0.78 2d3uB1 GLU 202 H -0.09 0.58 -0.20 -0.55 8.60 8.34 2d3uB1 GLU 202 HA -0.07 -0.03 0.37 -0.75 4.29 3.79 2d3uB1 GLU 202 HB2 -0.04 0.02 0.10 -0.04 2.09 2.12 2d3uB1 GLU 202 HB3 -0.09 0.11 0.17 -0.04 1.99 2.14 2d3uB1 GLU 202 HG2 -0.03 0.02 -0.25 -0.04 2.34 2.04 2d3uB1 GLU 202 HG3 -0.03 -0.06 0.02 -0.04 2.34 2.24 2d3uB1 PHE 203 H -0.12 0.57 -0.21 -0.55 8.34 8.04 2d3uB1 PHE 203 HA -0.15 0.01 0.44 -0.75 4.62 4.17 2d3uB1 PHE 203 HB2 -0.61 0.02 0.10 -0.04 3.15 2.61 2d3uB1 PHE 203 HB3 -0.45 0.09 0.14 -0.04 3.06 2.80 2d3uB1 PHE 203 HD2 -0.07 -0.04 -0.08 -0.04 7.28 7.05 2d3uB1 PHE 203 HE2 0.04 -0.04 -0.13 -0.04 7.38 7.20 2d3uB1 PHE 203 HZ 0.05 -0.02 -0.15 -0.04 7.32 7.17 2d3uB1 LEU 204 H -0.07 0.63 -0.11 -0.55 8.37 8.26 2d3uB1 LEU 204 HA -0.24 0.05 0.38 -0.75 4.35 3.79 2d3uB1 LEU 204 HB2 -0.12 0.09 0.13 -0.04 1.64 1.69 2d3uB1 LEU 204 HB3 -0.15 -0.08 -0.07 -0.04 1.64 1.30 2d3uB1 LEU 204 HG 0.03 0.10 -0.03 -0.04 1.64 1.69 2d3uB1 LEU 204 HD13 -0.06 -0.02 -0.14 -0.04 0.93 0.66 2d3uB1 LEU 204 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.71 2d3uB1 VAL 205 H -0.18 0.71 -0.07 -0.55 8.24 8.15 2d3uB1 VAL 205 HA -0.20 -0.03 0.39 -0.75 4.13 3.54 2d3uB1 VAL 205 HB -0.22 0.11 0.11 -0.04 2.12 2.08 2d3uB1 VAL 205 HG13 -0.33 -0.02 -0.14 -0.04 0.97 0.45 2d3uB1 VAL 205 HG23 -0.57 -0.00 0.00 -0.04 0.95 0.34 2d3uB1 ASN 206 H -0.15 0.61 -0.15 -0.55 8.53 8.29 2d3uB1 ASN 206 HA -0.07 -0.01 0.40 -0.75 4.76 4.33 2d3uB1 ASN 206 HB2 -0.13 0.14 0.15 -0.04 2.88 3.00 2d3uB1 ASN 206 HB3 -0.07 -0.04 -0.00 -0.04 2.79 2.63 2d3uB1 ASN 206 HD21 -0.02 -0.09 -0.01 -0.04 7.03 6.87 2d3uB1 ASN 206 HD22 -0.02 0.00 -0.05 -0.04 7.74 7.64 2d3uB1 THR 207 H -0.29 0.49 -0.34 -0.55 8.28 7.59 2d3uB1 THR 207 HA -0.20 0.03 0.38 -0.75 4.39 3.85 2d3uB1 THR 207 HB -0.33 0.06 0.13 -0.04 4.32 4.15 2d3uB1 THR 207 HG23 -0.16 -0.03 -0.11 -0.04 1.22 0.88 2d3uB1 TRP 208 H 0.08 0.57 -0.13 -0.55 7.97 7.94 2d3uB1 TRP 208 HA -0.12 -0.01 0.37 -0.75 4.62 4.12 2d3uB1 TRP 208 HB2 -0.15 0.07 0.11 -0.04 3.23 3.21 2d3uB1 TRP 208 HB3 -0.16 0.09 0.17 -0.04 3.23 3.28 2d3uB1 TRP 208 HD1 -0.08 0.04 -0.12 -0.04 7.22 7.01 2d3uB1 TRP 208 HE1 -0.02 -0.01 -0.01 -0.04 10.20 10.12 2d3uB1 TRP 208 HE3 -0.10 0.06 -0.10 -0.04 7.59 7.41 2d3uB1 TRP 208 HZ2 0.02 0.28 -0.39 -0.04 7.44 7.30 2d3uB1 TRP 208 HZ3 -0.09 -0.01 -0.31 -0.04 7.13 6.69 2d3uB1 TRP 208 HH2 -0.07 0.06 -0.45 -0.04 7.19 6.68 2d3uB1 LYS 209 H 0.08 0.60 -0.11 -0.55 8.42 8.43 2d3uB1 LYS 209 HA -0.02 0.04 0.45 -0.75 4.32 4.04 2d3uB1 LYS 209 HB2 -0.01 0.08 0.08 -0.04 1.87 1.97 2d3uB1 LYS 209 HB3 -0.00 -0.07 0.07 -0.04 1.79 1.75 2d3uB1 LYS 209 HG2 0.06 -0.07 0.03 -0.04 1.46 1.45 2d3uB1 LYS 209 HG3 0.09 0.03 0.07 -0.04 1.46 1.61 2d3uB1 LYS 209 HD2 -0.04 -0.10 -0.05 -0.04 1.69 1.46 2d3uB1 LYS 209 HD3 -0.04 0.03 -0.20 -0.04 1.68 1.42 2d3uB1 LYS 209 HE2 -0.00 0.04 -0.03 -0.04 2.99 2.97 2d3uB1 LYS 209 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 2d3uB1 SER 210 H -0.07 0.29 -0.66 -0.55 8.46 7.47 2d3uB1 SER 210 HA -0.06 0.01 0.52 -0.75 4.49 4.20 2d3uB1 SER 210 HB2 -0.05 -0.14 0.12 -0.04 3.95 3.83 2d3uB1 SER 210 HB3 -0.07 0.16 0.13 -0.04 3.93 4.10 2d3uB1 LYS 211 H -0.17 0.40 -0.42 -0.55 8.42 7.67 2d3uB1 LYS 211 HA -0.12 0.08 0.78 -0.75 4.32 4.30 2d3uB1 LYS 211 HB2 -0.35 0.04 -0.07 -0.04 1.87 1.45 2d3uB1 LYS 211 HB3 -0.20 -0.14 -0.17 -0.04 1.79 1.24 2d3uB1 LYS 211 HG2 -0.21 0.27 -0.01 -0.04 1.46 1.47 2d3uB1 LYS 211 HG3 -0.25 -0.03 -0.13 -0.04 1.46 1.01 2d3uB1 LYS 211 HD2 -0.11 -0.07 -0.18 -0.04 1.69 1.29 2d3uB1 LYS 211 HD3 -0.10 0.01 -0.33 -0.04 1.68 1.21 2d3uB1 LYS 211 HE2 -0.10 0.08 -0.10 -0.04 2.99 2.82 2d3uB1 LYS 211 HE3 -0.10 0.04 -0.26 -0.04 2.99 2.63 2d3uB1 LYS 212 H -0.10 0.08 0.09 -0.55 8.42 7.95 2d3uB1 LYS 212 HA -0.08 0.11 0.46 -0.75 4.32 4.06 2d3uB1 LYS 212 HB2 -0.06 -0.07 0.15 -0.04 1.87 1.85 2d3uB1 LYS 212 HB3 -0.05 -0.02 0.04 -0.04 1.79 1.72 2d3uB1 LYS 212 HG2 -0.04 0.02 0.03 -0.04 1.46 1.43 2d3uB1 LYS 212 HG3 -0.05 0.04 0.06 -0.04 1.46 1.47 2d3uB1 LYS 212 HD2 -0.04 -0.01 0.05 -0.04 1.69 1.65 2d3uB1 LYS 212 HD3 -0.03 -0.03 0.03 -0.04 1.68 1.60 2d3uB1 LYS 212 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.93 2d3uB1 LYS 212 HE3 -0.03 0.05 0.02 -0.04 2.99 2.99 2d3uB1 ASN 213 H -0.12 0.05 -0.08 -0.55 8.53 7.83 2d3uB1 ASN 213 HA -0.13 0.25 0.80 -0.75 4.76 4.93 2d3uB1 ASN 213 HB2 -0.07 -0.03 0.21 -0.04 2.88 2.96 2d3uB1 ASN 213 HB3 -0.06 -0.03 0.08 -0.04 2.79 2.74 2d3uB1 ASN 213 HD21 -0.04 -0.00 -0.07 -0.04 7.03 6.87 2d3uB1 ASN 213 HD22 -0.05 0.03 -0.02 -0.04 7.74 7.67 2d3uB1 PRO 214 HA -0.44 0.28 0.66 -0.51 4.44 4.43 2d3uB1 PRO 214 HB2 -2.69 -0.07 -0.03 -0.04 2.28 -0.56 2d3uB1 PRO 214 HB3 -1.03 0.20 0.15 -0.04 2.02 1.31 2d3uB1 PRO 214 HG2 -0.96 -0.07 0.08 -0.04 2.03 1.05 2d3uB1 PRO 214 HG3 -1.34 0.09 0.02 -0.04 2.03 0.77 2d3uB1 PRO 214 HD2 -0.28 0.06 0.10 -0.04 3.68 3.51 2d3uB1 PRO 214 HD3 -0.39 0.40 -0.24 -0.04 3.65 3.38 2d3uB1 MET 215 H -0.30 0.66 0.40 -0.55 8.47 8.68 2d3uB1 MET 215 HA -0.18 0.27 0.77 -0.75 4.52 4.62 2d3uB1 MET 215 HB2 0.09 -0.06 -0.08 -0.04 2.15 2.07 2d3uB1 MET 215 HB3 -0.02 0.00 -0.10 -0.04 2.03 1.87 2d3uB1 MET 215 HG2 -0.52 0.04 0.03 -0.04 2.63 2.14 2d3uB1 MET 215 HG3 -0.02 -0.12 -0.06 -0.04 2.56 2.31 2d3uB1 MET 215 HE3 0.04 0.00 -0.16 -0.04 2.10 1.94 2d3uB1 GLY 216 H 0.07 0.49 0.38 -0.55 8.43 8.83 2d3uB1 GLY 216 HA2 0.07 0.31 0.95 -0.51 4.01 4.83 2d3uB1 GLY 216 HA3 0.24 -0.02 0.39 -0.51 4.01 4.12 2d3uB1 PHE 217 H -0.29 0.64 0.39 -0.55 8.34 8.52 2d3uB1 PHE 217 HA -0.02 0.13 0.65 -0.75 4.62 4.62 2d3uB1 PHE 217 HB2 -0.01 0.07 0.05 -0.04 3.15 3.22 2d3uB1 PHE 217 HB3 -0.06 0.02 -0.20 -0.04 3.06 2.78 2d3uB1 PHE 217 HD2 -0.03 0.04 -0.39 -0.04 7.28 6.86 2d3uB1 PHE 217 HE2 -0.33 0.00 -0.20 -0.04 7.38 6.82 2d3uB1 PHE 217 HZ -1.33 0.01 -0.16 -0.04 7.32 5.80 2d3uB1 SER 218 H 0.15 0.19 0.27 -0.55 8.46 8.52 2d3uB1 SER 218 HA -0.01 0.22 1.06 -0.75 4.49 5.00 2d3uB1 SER 218 HB2 0.04 -0.01 0.18 -0.04 3.95 4.12 2d3uB1 SER 218 HB3 0.01 0.01 0.08 -0.04 3.93 3.99 2d3uB1 TYR 219 H 0.19 0.62 0.25 -0.55 8.29 8.80 2d3uB1 TYR 219 HA 0.23 0.17 0.96 -0.75 4.56 5.16 2d3uB1 TYR 219 HB2 0.41 -0.01 -0.14 -0.04 3.06 3.27 2d3uB1 TYR 219 HB3 0.23 -0.02 0.08 -0.04 2.98 3.22 2d3uB1 TYR 219 HD2 0.31 -0.04 -0.15 -0.04 7.15 7.23 2d3uB1 TYR 219 HE2 0.18 0.06 -0.12 -0.04 6.85 6.93 2d3uB1 ASP 220 H -0.21 0.28 0.07 -0.55 8.40 8.00 2d3uB1 ASP 220 HA 0.02 0.12 0.85 -0.75 4.63 4.87 2d3uB1 ASP 220 HB2 -0.02 0.01 0.06 -0.04 2.71 2.72 2d3uB1 ASP 220 HB3 -0.09 0.05 0.24 -0.04 2.70 2.86 2d3uB1 THR 221 H 0.15 0.22 0.19 -0.55 8.28 8.28 2d3uB1 THR 221 HA 0.08 0.26 0.40 -0.75 4.39 4.37 2d3uB1 THR 221 HB 0.49 -0.16 0.07 -0.04 4.32 4.67 2d3uB1 THR 221 HG23 0.22 0.05 -0.28 -0.04 1.22 1.17 2d3uB1 ARG 222 H 0.04 0.76 0.07 -0.55 8.46 8.78 2d3uB1 ARG 222 HA 0.06 -0.08 0.44 -0.75 4.34 4.00 2d3uB1 ARG 222 HB2 -0.03 0.05 -0.36 -0.04 1.90 1.52 2d3uB1 ARG 222 HB3 -0.04 0.11 -0.09 -0.04 1.80 1.74 2d3uB1 ARG 222 HG2 0.05 -0.06 -0.22 -0.04 1.67 1.40 2d3uB1 ARG 222 HG3 -0.01 -0.05 -0.04 -0.04 1.67 1.53 2d3uB1 ARG 222 HD2 -0.23 0.03 -0.17 -0.04 3.22 2.81 2d3uB1 ARG 222 HD3 -0.10 0.02 -0.08 -0.04 3.22 3.02 2d3uB1 CYS 223 H 0.13 0.09 0.14 -0.55 8.50 8.31 2d3uB1 CYS 223 HA 0.20 -0.07 0.33 -0.75 4.58 4.28 2d3uB1 CYS 223 HB2 0.40 0.27 -0.11 -0.04 2.97 3.48 2d3uB1 CYS 223 HB3 0.29 -0.09 0.12 -0.04 2.97 3.25 2d3uB1 PHE 224 H 0.31 0.12 -0.15 -0.55 8.34 8.08 2d3uB1 PHE 224 HA 0.15 0.19 0.17 -0.75 4.62 4.38 2d3uB1 PHE 224 HB2 0.12 0.07 0.08 -0.04 3.15 3.37 2d3uB1 PHE 224 HB3 0.11 -0.13 0.08 -0.04 3.06 3.08 2d3uB1 PHE 224 HD2 0.13 -0.01 -0.15 -0.04 7.28 7.20 2d3uB1 PHE 224 HE2 0.11 -0.01 -0.05 -0.04 7.38 7.39 2d3uB1 PHE 224 HZ 0.09 -0.01 -0.09 -0.04 7.32 7.28 2d3uB1 ASP 225 H 0.31 0.01 -0.18 -0.55 8.40 7.99 2d3uB1 ASP 225 HA 0.22 0.02 0.32 -0.75 4.63 4.43 2d3uB1 ASP 225 HB2 0.19 -0.06 0.03 -0.04 2.71 2.84 2d3uB1 ASP 225 HB3 0.15 0.22 -0.05 -0.04 2.70 2.97 2d3uB1 SER 226 H 0.17 0.13 -0.27 -0.55 8.46 7.93 2d3uB1 SER 226 HA -0.10 0.03 0.51 -0.75 4.49 4.17 2d3uB1 SER 226 HB2 0.23 0.15 0.12 -0.04 3.95 4.41 2d3uB1 SER 226 HB3 -0.61 0.07 0.13 -0.04 3.93 3.48 2d3uB1 THR 227 H 0.06 0.33 -0.22 -0.55 8.28 7.90 2d3uB1 THR 227 HA 0.18 0.05 0.47 -0.75 4.39 4.34 2d3uB1 THR 227 HB -0.01 0.22 0.04 -0.04 4.32 4.54 2d3uB1 THR 227 HG23 0.17 0.01 -0.11 -0.04 1.22 1.25 2d3uB1 VAL 228 H -0.11 0.26 -0.24 -0.55 8.24 7.60 2d3uB1 VAL 228 HA -0.12 -0.03 0.53 -0.75 4.13 3.76 2d3uB1 VAL 228 HB -0.03 -0.06 0.23 -0.04 2.12 2.23 2d3uB1 VAL 228 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.78 2d3uB1 VAL 228 HG23 -0.14 0.04 0.00 -0.04 0.95 0.81 2d3uB1 THR 229 H -0.04 0.01 0.27 -0.55 8.28 7.97 2d3uB1 THR 229 HA -0.05 0.42 0.74 -0.75 4.39 4.75 2d3uB1 THR 229 HB -0.03 -0.10 0.19 -0.04 4.32 4.34 2d3uB1 THR 229 HG23 -0.02 0.11 0.02 -0.04 1.22 1.29 2d3uB1 GLU 230 H -0.03 0.26 0.20 -0.55 8.60 8.48 2d3uB1 GLU 230 HA -0.00 0.18 0.42 -0.75 4.29 4.14 2d3uB1 GLU 230 HB2 -0.01 0.17 0.16 -0.04 2.09 2.36 2d3uB1 GLU 230 HB3 -0.01 -0.07 0.11 -0.04 1.99 1.97 2d3uB1 GLU 230 HG2 0.00 -0.10 -0.15 -0.04 2.34 2.06 2d3uB1 GLU 230 HG3 0.01 0.07 0.05 -0.04 2.34 2.42 2d3uB1 ASN 231 H -0.02 0.14 -0.13 -0.55 8.53 7.97 2d3uB1 ASN 231 HA -0.00 0.08 0.38 -0.75 4.76 4.46 2d3uB1 ASN 231 HB2 -0.03 0.04 0.06 -0.04 2.88 2.91 2d3uB1 ASN 231 HB3 -0.03 0.01 0.04 -0.04 2.79 2.77 2d3uB1 ASN 231 HD21 0.04 -0.01 -0.19 -0.04 7.03 6.82 2d3uB1 ASN 231 HD22 -0.01 0.03 -0.31 -0.04 7.74 7.41 2d3uB1 ASP 232 H -0.00 0.12 -0.28 -0.55 8.40 7.68 2d3uB1 ASP 232 HA 0.05 0.04 0.38 -0.75 4.63 4.34 2d3uB1 ASP 232 HB2 -0.00 0.18 0.11 -0.04 2.71 2.96 2d3uB1 ASP 232 HB3 0.02 -0.00 -0.00 -0.04 2.70 2.67 2d3uB1 ILE 233 H 0.01 0.53 -0.24 -0.55 8.25 8.00 2d3uB1 ILE 233 HA 0.01 -0.00 0.43 -0.75 4.18 3.87 2d3uB1 ILE 233 HB 0.04 0.12 0.02 -0.04 1.89 2.02 2d3uB1 ILE 233 HG12 0.04 -0.12 -0.14 -0.04 1.49 1.23 2d3uB1 ILE 233 HG13 0.02 -0.02 -0.14 -0.04 1.21 1.03 2d3uB1 ILE 233 HG23 0.12 -0.02 -0.32 -0.04 0.93 0.67 2d3uB1 ILE 233 HD13 0.02 0.10 -0.32 -0.04 0.88 0.64 2d3uB1 ARG 234 H 0.01 0.53 -0.18 -0.55 8.46 8.27 2d3uB1 ARG 234 HA 0.02 0.05 0.51 -0.75 4.34 4.16 2d3uB1 ARG 234 HB2 0.01 0.07 0.12 -0.04 1.90 2.05 2d3uB1 ARG 234 HB3 0.00 -0.06 0.01 -0.04 1.80 1.71 2d3uB1 ARG 234 HG2 0.02 -0.03 -0.03 -0.04 1.67 1.60 2d3uB1 ARG 234 HG3 0.02 0.20 0.02 -0.04 1.67 1.87 2d3uB1 ARG 234 HD2 0.00 -0.04 -0.08 -0.04 3.22 3.07 2d3uB1 ARG 234 HD3 0.00 -0.04 -0.03 -0.04 3.22 3.11 2d3uB1 VAL 235 H -0.00 0.58 -0.17 -0.55 8.24 8.09 2d3uB1 VAL 235 HA -0.02 0.02 0.41 -0.75 4.13 3.78 2d3uB1 VAL 235 HB 0.02 0.12 0.15 -0.04 2.12 2.37 2d3uB1 VAL 235 HG13 -0.04 -0.02 -0.17 -0.04 0.97 0.70 2d3uB1 VAL 235 HG23 0.09 0.02 -0.01 -0.04 0.95 1.00 2d3uB1 GLU 236 H -0.08 0.51 -0.25 -0.55 8.60 8.24 2d3uB1 GLU 236 HA -0.29 0.01 0.36 -0.75 4.29 3.61 2d3uB1 GLU 236 HB2 -0.12 0.17 0.15 -0.04 2.09 2.25 2d3uB1 GLU 236 HB3 -0.43 -0.09 -0.04 -0.04 1.99 1.39 2d3uB1 GLU 236 HG2 -0.07 -0.08 0.04 -0.04 2.34 2.19 2d3uB1 GLU 236 HG3 -0.05 0.09 0.04 -0.04 2.34 2.38 2d3uB1 GLU 237 H -0.12 0.44 -0.30 -0.55 8.60 8.06 2d3uB1 GLU 237 HA -0.09 -0.03 0.38 -0.75 4.29 3.80 2d3uB1 GLU 237 HB2 0.07 0.09 0.14 -0.04 2.09 2.34 2d3uB1 GLU 237 HB3 0.02 0.11 0.07 -0.04 1.99 2.15 2d3uB1 GLU 237 HG2 0.15 -0.09 -0.01 -0.04 2.34 2.35 2d3uB1 GLU 237 HG3 0.19 0.03 -0.04 -0.04 2.34 2.48 2d3uB1 SER 238 H -0.08 0.53 -0.23 -0.55 8.46 8.13 2d3uB1 SER 238 HA -0.01 -0.00 0.34 -0.75 4.49 4.05 2d3uB1 SER 238 HB2 -0.02 -0.06 0.04 -0.04 3.95 3.87 2d3uB1 SER 238 HB3 -0.02 0.01 0.08 -0.04 3.93 3.96 2d3uB1 ILE 239 H -0.19 0.36 -0.50 -0.55 8.25 7.36 2d3uB1 ILE 239 HA -0.06 0.05 0.49 -0.75 4.18 3.91 2d3uB1 ILE 239 HB -0.28 0.12 0.13 -0.04 1.89 1.82 2d3uB1 ILE 239 HG12 -0.08 -0.04 -0.08 -0.04 1.49 1.25 2d3uB1 ILE 239 HG13 -0.13 0.28 0.01 -0.04 1.21 1.33 2d3uB1 ILE 239 HG23 -0.05 -0.02 -0.14 -0.04 0.93 0.68 2d3uB1 ILE 239 HD13 -0.10 -0.04 -0.10 -0.04 0.88 0.61 2d3uB1 TYR 240 H -0.35 0.51 0.03 -0.55 8.29 7.93 2d3uB1 TYR 240 HA -0.01 -0.02 0.33 -0.75 4.56 4.11 2d3uB1 TYR 240 HB2 0.03 0.09 0.10 -0.04 3.06 3.24 2d3uB1 TYR 240 HB3 0.03 -0.07 -0.00 -0.04 2.98 2.89 2d3uB1 TYR 240 HD2 0.03 -0.01 -0.05 -0.04 7.15 7.08 2d3uB1 TYR 240 HE2 -0.02 -0.03 -0.12 -0.04 6.85 6.64 2d3uB1 GLN 241 H 0.09 0.66 -0.20 -0.55 8.47 8.47 2d3uB1 GLN 241 HA 0.08 -0.02 0.33 -0.75 4.36 3.99 2d3uB1 GLN 241 HB2 0.03 0.08 -0.00 -0.04 2.15 2.22 2d3uB1 GLN 241 HB3 0.03 -0.06 0.06 -0.04 2.02 2.02 2d3uB1 GLN 241 HG2 0.09 0.13 -0.01 -0.04 2.40 2.57 2d3uB1 GLN 241 HG3 0.04 -0.07 -0.06 -0.04 2.39 2.26 2d3uB1 GLN 241 HE21 0.04 0.23 0.13 -0.04 6.97 7.32 2d3uB1 GLN 241 HE22 0.06 -0.04 -0.06 -0.04 7.69 7.61 2d3uB1 CYS 242 H 0.03 0.42 -0.70 -0.55 8.50 7.70 2d3uB1 CYS 242 HA 0.01 -0.03 0.48 -0.75 4.58 4.29 2d3uB1 CYS 242 HB2 0.01 0.21 0.06 -0.04 2.97 3.21 2d3uB1 CYS 242 HB3 0.00 -0.07 -0.13 -0.04 2.97 2.73 2d3uB1 CYS 243 H 0.05 0.35 -0.23 -0.55 8.50 8.11 2d3uB1 CYS 243 HA 0.02 0.22 0.46 -0.75 4.58 4.53 2d3uB1 CYS 243 HB2 0.04 -0.01 -0.05 -0.04 2.97 2.91 2d3uB1 CYS 243 HB3 0.02 -0.09 -0.10 -0.04 2.97 2.76 2d3uB1 ASP 244 H 0.01 0.94 0.45 -0.55 8.40 9.26 2d3uB1 ASP 244 HA 0.02 0.05 0.59 -0.75 4.63 4.53 2d3uB1 ASP 244 HB2 0.01 0.12 0.11 -0.04 2.71 2.91 2d3uB1 ASP 244 HB3 0.01 -0.14 0.33 -0.04 2.70 2.85 2d3uB1 LEU 245 H 0.03 0.27 0.20 -0.55 8.37 8.32 2d3uB1 LEU 245 HA 0.03 0.23 1.00 -0.75 4.35 4.85 2d3uB1 LEU 245 HB2 0.04 0.05 -0.06 -0.04 1.64 1.62 2d3uB1 LEU 245 HB3 0.05 -0.12 -0.03 -0.04 1.64 1.49 2d3uB1 LEU 245 HG 0.04 0.05 -0.75 -0.04 1.64 0.93 2d3uB1 LEU 245 HD13 0.06 0.03 -0.17 -0.04 0.93 0.81 2d3uB1 LEU 245 HD23 0.04 0.00 -0.09 -0.04 0.89 0.81 2d3uB1 ALA 246 H 0.05 0.15 0.18 -0.55 8.40 8.23 2d3uB1 ALA 246 HA 0.04 0.17 0.52 -0.75 4.34 4.31 2d3uB1 ALA 246 HB3 0.06 -0.02 0.17 -0.04 1.41 1.58 2d3uB1 PRO 247 HA 0.03 0.14 0.45 -0.51 4.44 4.55 2d3uB1 PRO 247 HB2 0.04 -0.04 0.12 -0.04 2.28 2.36 2d3uB1 PRO 247 HB3 0.02 0.07 0.11 -0.04 2.02 2.18 2d3uB1 PRO 247 HG2 0.02 0.04 0.12 -0.04 2.03 2.17 2d3uB1 PRO 247 HG3 0.02 0.12 0.14 -0.04 2.03 2.27 2d3uB1 PRO 247 HD2 0.04 0.04 0.26 -0.04 3.68 3.97 2d3uB1 PRO 247 HD3 0.03 0.23 0.29 -0.04 3.65 4.16 2d3uB1 GLU 248 H 0.09 0.11 -0.16 -0.55 8.60 8.08 2d3uB1 GLU 248 HA 0.05 0.11 0.42 -0.75 4.29 4.11 2d3uB1 GLU 248 HB2 0.18 -0.04 0.09 -0.04 2.09 2.28 2d3uB1 GLU 248 HB3 0.42 0.05 -0.09 -0.04 1.99 2.33 2d3uB1 GLU 248 HG2 0.15 0.04 0.05 -0.04 2.34 2.54 2d3uB1 GLU 248 HG3 0.12 0.01 0.02 -0.04 2.34 2.44 2d3uB1 ALA 249 H 0.13 0.13 -0.30 -0.55 8.40 7.82 2d3uB1 ALA 249 HA 0.24 0.02 0.45 -0.75 4.34 4.30 2d3uB1 ALA 249 HB3 0.11 0.05 0.09 -0.04 1.41 1.62 2d3uB1 ARG 250 H 0.05 0.47 -0.16 -0.55 8.46 8.26 2d3uB1 ARG 250 HA 0.04 0.06 0.34 -0.75 4.34 4.03 2d3uB1 ARG 250 HB2 0.02 0.11 0.13 -0.04 1.90 2.12 2d3uB1 ARG 250 HB3 0.02 -0.02 -0.02 -0.04 1.80 1.74 2d3uB1 ARG 250 HG2 0.04 0.05 -0.02 -0.04 1.67 1.69 2d3uB1 ARG 250 HG3 0.04 0.05 -0.16 -0.04 1.67 1.56 2d3uB1 ARG 250 HD2 0.02 -0.08 -0.02 -0.04 3.22 3.10 2d3uB1 ARG 250 HD3 0.02 -0.01 0.00 -0.04 3.22 3.19 2d3uB1 GLN 251 H -0.01 0.43 -0.17 -0.55 8.47 8.17 2d3uB1 GLN 251 HA -0.05 0.04 0.43 -0.75 4.36 4.02 2d3uB1 GLN 251 HB2 -0.05 -0.00 0.11 -0.04 2.15 2.17 2d3uB1 GLN 251 HB3 -0.11 0.03 0.16 -0.04 2.02 2.06 2d3uB1 GLN 251 HG2 -0.13 -0.01 0.06 -0.04 2.40 2.27 2d3uB1 GLN 251 HG3 -0.17 0.03 -0.26 -0.04 2.39 1.95 2d3uB1 GLN 251 HE21 -0.06 -0.12 -0.02 -0.04 6.97 6.73 2d3uB1 GLN 251 HE22 -0.09 0.70 0.12 -0.04 7.69 8.37 2d3uB1 ALA 252 H -0.16 0.57 -0.10 -0.55 8.40 8.16 2d3uB1 ALA 252 HA -0.37 0.04 0.31 -0.75 4.34 3.58 2d3uB1 ALA 252 HB3 -0.51 0.01 0.09 -0.04 1.41 0.96 2d3uB1 ILE 253 H -0.01 0.68 -0.17 -0.55 8.25 8.19 2d3uB1 ILE 253 HA 0.05 -0.06 0.40 -0.75 4.18 3.82 2d3uB1 ILE 253 HB 0.06 0.15 0.12 -0.04 1.89 2.18 2d3uB1 ILE 253 HG12 0.05 -0.11 -0.06 -0.04 1.49 1.32 2d3uB1 ILE 253 HG13 0.07 0.00 0.01 -0.04 1.21 1.25 2d3uB1 ILE 253 HG23 0.19 -0.02 -0.17 -0.04 0.93 0.88 2d3uB1 ILE 253 HD13 0.06 0.02 -0.14 -0.04 0.88 0.77 2d3uB1 LYS 254 H -0.01 0.61 -0.14 -0.55 8.42 8.34 2d3uB1 LYS 254 HA 0.03 -0.01 0.44 -0.75 4.32 4.03 2d3uB1 LYS 254 HB2 0.00 0.00 0.12 -0.04 1.87 1.96 2d3uB1 LYS 254 HB3 -0.03 0.14 0.21 -0.04 1.79 2.07 2d3uB1 LYS 254 HG2 -0.03 0.02 -0.24 -0.04 1.46 1.17 2d3uB1 LYS 254 HG3 -0.00 -0.05 0.03 -0.04 1.46 1.39 2d3uB1 LYS 254 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 2d3uB1 LYS 254 HD3 -0.03 0.03 -0.01 -0.04 1.68 1.62 2d3uB1 LYS 254 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2d3uB1 LYS 254 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.88 2d3uB1 SER 255 H -0.09 0.62 -0.14 -0.55 8.46 8.31 2d3uB1 SER 255 HA -0.08 0.02 0.46 -0.75 4.49 4.14 2d3uB1 SER 255 HB2 -0.14 0.11 0.12 -0.04 3.95 4.00 2d3uB1 SER 255 HB3 -0.18 -0.06 0.15 -0.04 3.93 3.80 2d3uB1 LEU 256 H -0.14 0.74 -0.03 -0.55 8.37 8.40 2d3uB1 LEU 256 HA -0.28 -0.00 0.39 -0.75 4.35 3.70 2d3uB1 LEU 256 HB2 -0.18 0.12 0.15 -0.04 1.64 1.68 2d3uB1 LEU 256 HB3 -0.82 -0.13 0.02 -0.04 1.64 0.66 2d3uB1 LEU 256 HG -0.16 0.15 0.05 -0.04 1.64 1.64 2d3uB1 LEU 256 HD13 0.04 -0.03 -0.12 -0.04 0.93 0.78 2d3uB1 LEU 256 HD23 -0.15 -0.03 -0.02 -0.04 0.89 0.65 2d3uB1 THR 257 H -0.05 0.58 -0.29 -0.55 8.28 7.97 2d3uB1 THR 257 HA 0.13 -0.12 0.43 -0.75 4.39 4.08 2d3uB1 THR 257 HB 0.07 0.17 0.19 -0.04 4.32 4.71 2d3uB1 THR 257 HG23 0.11 -0.02 -0.15 -0.04 1.22 1.12 2d3uB1 GLU 258 H -0.03 0.58 -0.02 -0.55 8.60 8.58 2d3uB1 GLU 258 HA 0.00 -0.02 0.37 -0.75 4.29 3.89 2d3uB1 GLU 258 HB2 -0.04 0.08 0.07 -0.04 2.09 2.16 2d3uB1 GLU 258 HB3 -0.02 -0.04 0.02 -0.04 1.99 1.92 2d3uB1 GLU 258 HG2 -0.01 0.12 0.14 -0.04 2.34 2.55 2d3uB1 GLU 258 HG3 -0.02 0.04 0.08 -0.04 2.34 2.40 2d3uB1 ARG 259 H -0.08 0.59 -0.19 -0.55 8.46 8.22 2d3uB1 ARG 259 HA -0.03 0.15 0.47 -0.75 4.34 4.17 2d3uB1 ARG 259 HB2 -0.10 -0.02 -0.05 -0.04 1.90 1.69 2d3uB1 ARG 259 HB3 -0.05 0.07 -0.04 -0.04 1.80 1.74 2d3uB1 ARG 259 HG2 -0.04 -0.15 -0.69 -0.04 1.67 0.75 2d3uB1 ARG 259 HG3 -0.07 0.10 -0.21 -0.04 1.67 1.45 2d3uB1 ARG 259 HD2 -0.07 -0.11 -0.29 -0.04 3.22 2.71 2d3uB1 ARG 259 HD3 -0.09 -0.01 -0.08 -0.04 3.22 2.99 2d3uB1 LEU 260 H -0.16 0.44 -0.08 -0.55 8.37 8.03 2d3uB1 LEU 260 HA -0.06 0.31 1.08 -0.75 4.35 4.93 2d3uB1 LEU 260 HB2 -0.12 -0.06 -0.08 -0.04 1.64 1.33 2d3uB1 LEU 260 HB3 -0.39 0.07 0.19 -0.04 1.64 1.47 2d3uB1 LEU 260 HG 0.09 -0.01 -0.30 -0.04 1.64 1.38 2d3uB1 LEU 260 HD13 0.03 0.01 -0.10 -0.04 0.93 0.82 2d3uB1 LEU 260 HD23 -0.05 -0.04 -0.05 -0.04 0.89 0.71 2d3uB1 TYR 261 H -0.28 0.46 0.22 -0.55 8.29 8.14 2d3uB1 TYR 261 HA 0.03 -0.04 0.35 -0.75 4.56 4.15 2d3uB1 TYR 261 HB2 0.05 0.06 0.13 -0.04 3.06 3.26 2d3uB1 TYR 261 HB3 0.07 -0.04 -0.01 -0.04 2.98 2.96 2d3uB1 TYR 261 HD2 0.09 0.05 -0.12 -0.04 7.15 7.13 2d3uB1 TYR 261 HE2 0.05 -0.03 -0.05 -0.04 6.85 6.78 2d3uB1 ILE 262 H 0.09 0.52 -0.09 -0.55 8.25 8.22 2d3uB1 ILE 262 HA 0.05 -0.02 0.35 -0.75 4.18 3.80 2d3uB1 ILE 262 HB 0.03 0.18 0.02 -0.04 1.89 2.09 2d3uB1 ILE 262 HG12 0.05 -0.10 -0.05 -0.04 1.49 1.34 2d3uB1 ILE 262 HG13 0.08 0.07 -0.08 -0.04 1.21 1.24 2d3uB1 ILE 262 HG23 0.02 -0.04 -0.13 -0.04 0.93 0.74 2d3uB1 ILE 262 HD13 0.03 -0.03 -0.09 -0.04 0.88 0.74 2d3uB1 GLY 263 H -0.00 0.26 -0.42 -0.55 8.43 7.72 2d3uB1 GLY 263 HA2 -0.13 -0.01 0.13 -0.51 4.01 3.49 2d3uB1 GLY 263 HA3 -0.06 0.11 0.55 -0.51 4.01 4.11 2d3uB1 GLY 264 H -0.76 0.35 0.32 -0.55 8.43 7.79 2d3uB1 GLY 264 HA2 -0.39 -0.00 0.36 -0.51 4.01 3.47 2d3uB1 GLY 264 HA3 -0.25 0.26 0.61 -0.51 4.01 4.12 2d3uB1 PRO 265 HA -0.11 0.17 0.72 -0.51 4.44 4.71 2d3uB1 PRO 265 HB2 0.02 -0.03 0.03 -0.04 2.28 2.26 2d3uB1 PRO 265 HB3 0.13 0.01 0.11 -0.04 2.02 2.23 2d3uB1 PRO 265 HG2 -0.02 -0.08 0.01 -0.04 2.03 1.89 2d3uB1 PRO 265 HG3 0.04 0.03 -0.03 -0.04 2.03 2.03 2d3uB1 PRO 265 HD2 -0.08 0.31 0.09 -0.04 3.68 3.96 2d3uB1 PRO 265 HD3 0.09 0.11 0.13 -0.04 3.65 3.93 2d3uB1 LEU 266 H -0.02 0.62 0.36 -0.55 8.37 8.78 2d3uB1 LEU 266 HA -0.04 0.20 0.78 -0.75 4.35 4.54 2d3uB1 LEU 266 HB2 0.06 -0.14 -0.07 -0.04 1.64 1.45 2d3uB1 LEU 266 HB3 0.09 -0.03 -0.15 -0.04 1.64 1.50 2d3uB1 LEU 266 HG -0.11 0.07 -0.32 -0.04 1.64 1.25 2d3uB1 LEU 266 HD13 -0.05 -0.01 -0.38 -0.04 0.93 0.45 2d3uB1 LEU 266 HD23 0.05 0.02 -0.21 -0.04 0.89 0.71 2d3uB1 THR 267 H -0.05 0.59 0.30 -0.55 8.28 8.57 2d3uB1 THR 267 HA 0.01 0.22 1.08 -0.75 4.39 4.95 2d3uB1 THR 267 HB -0.06 0.04 0.13 -0.04 4.32 4.39 2d3uB1 THR 267 HG23 -0.02 0.06 -0.17 -0.04 1.22 1.04 2d3uB1 ASN 268 H 0.01 0.45 0.28 -0.55 8.53 8.73 2d3uB1 ASN 268 HA 0.01 0.29 0.80 -0.75 4.76 5.11 2d3uB1 ASN 268 HB2 0.01 -0.25 0.37 -0.04 2.88 2.98 2d3uB1 ASN 268 HB3 0.03 0.17 0.19 -0.04 2.79 3.13 2d3uB1 ASN 268 HD21 0.01 -0.06 0.01 -0.04 7.03 6.95 2d3uB1 ASN 268 HD22 0.01 0.60 0.11 -0.04 7.74 8.42 2d3uB1 SER 269 H 0.01 0.21 0.24 -0.55 8.46 8.38 2d3uB1 SER 269 HA -0.00 0.11 0.35 -0.75 4.49 4.19 2d3uB1 SER 269 HB2 0.02 0.01 0.05 -0.04 3.95 3.99 2d3uB1 SER 269 HB3 0.03 0.04 0.04 -0.04 3.93 4.00 2d3uB1 LYS 270 H 0.00 -0.06 -0.46 -0.55 8.42 7.35 2d3uB1 LYS 270 HA -0.00 0.23 0.73 -0.75 4.32 4.52 2d3uB1 LYS 270 HB2 0.00 -0.09 0.01 -0.04 1.87 1.75 2d3uB1 LYS 270 HB3 0.00 0.04 0.08 -0.04 1.79 1.87 2d3uB1 LYS 270 HG2 0.00 0.08 -0.02 -0.04 1.46 1.47 2d3uB1 LYS 270 HG3 0.00 -0.06 -0.06 -0.04 1.46 1.31 2d3uB1 LYS 270 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 2d3uB1 LYS 270 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 2d3uB1 LYS 270 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 2d3uB1 LYS 270 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 2d3uB1 GLY 271 H -0.01 0.51 -0.19 -0.55 8.43 8.19 2d3uB1 GLY 271 HA2 -0.02 0.05 0.26 -0.51 4.01 3.79 2d3uB1 GLY 271 HA3 -0.02 0.16 0.63 -0.51 4.01 4.28 2d3uB1 GLN 272 H 0.00 -0.07 -0.11 -0.55 8.47 7.74 2d3uB1 GLN 272 HA 0.01 0.19 0.71 -0.75 4.36 4.52 2d3uB1 GLN 272 HB2 0.02 -0.08 -0.02 -0.04 2.15 2.03 2d3uB1 GLN 272 HB3 0.02 0.08 -0.00 -0.04 2.02 2.08 2d3uB1 GLN 272 HG2 0.01 0.08 -0.06 -0.04 2.40 2.38 2d3uB1 GLN 272 HG3 0.01 -0.04 -0.17 -0.04 2.39 2.15 2d3uB1 GLN 272 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.93 2d3uB1 GLN 272 HE22 0.01 0.04 -0.02 -0.04 7.69 7.68 2d3uB1 ASN 273 H 0.03 0.15 0.17 -0.55 8.53 8.34 2d3uB1 ASN 273 HA 0.04 0.20 0.70 -0.75 4.76 4.94 2d3uB1 ASN 273 HB2 0.03 0.04 0.13 -0.04 2.88 3.04 2d3uB1 ASN 273 HB3 0.04 -0.03 0.21 -0.04 2.79 2.97 2d3uB1 ASN 273 HD21 0.07 0.03 -0.06 -0.04 7.03 7.03 2d3uB1 ASN 273 HD22 0.05 -0.01 -0.01 -0.04 7.74 7.73 2d3uB1 CYS 274 H 0.08 0.85 0.46 -0.55 8.50 9.34 2d3uB1 CYS 274 HA 0.15 0.03 0.74 -0.75 4.58 4.74 2d3uB1 CYS 274 HB2 0.18 0.05 -0.12 -0.04 2.97 3.04 2d3uB1 CYS 274 HB3 0.35 -0.01 -0.06 -0.04 2.97 3.20 2d3uB1 GLY 275 H 0.09 0.26 0.20 -0.55 8.43 8.44 2d3uB1 GLY 275 HA2 0.07 -0.00 0.23 -0.51 4.01 3.79 2d3uB1 GLY 275 HA3 -0.01 0.32 0.96 -0.51 4.01 4.77 2d3uB1 TYR 276 H -0.15 0.68 0.38 -0.55 8.29 8.65 2d3uB1 TYR 276 HA -0.09 0.17 0.97 -0.75 4.56 4.85 2d3uB1 TYR 276 HB2 -0.09 -0.09 -0.17 -0.04 3.06 2.68 2d3uB1 TYR 276 HB3 -0.14 -0.01 -0.03 -0.04 2.98 2.77 2d3uB1 TYR 276 HD2 -0.08 -0.03 -0.24 -0.04 7.15 6.76 2d3uB1 TYR 276 HE2 -0.05 0.04 -0.06 -0.04 6.85 6.73 2d3uB1 ARG 277 H -0.60 0.63 0.29 -0.55 8.46 8.23 2d3uB1 ARG 277 HA -0.39 0.22 1.00 -0.75 4.34 4.42 2d3uB1 ARG 277 HB2 -0.03 -0.10 -0.03 -0.04 1.90 1.70 2d3uB1 ARG 277 HB3 -0.23 0.06 0.11 -0.04 1.80 1.70 2d3uB1 ARG 277 HG2 -0.22 0.09 -0.29 -0.04 1.67 1.21 2d3uB1 ARG 277 HG3 -0.43 0.02 -0.03 -0.04 1.67 1.18 2d3uB1 ARG 277 HD2 -0.02 0.16 -0.51 -0.04 3.22 2.81 2d3uB1 ARG 277 HD3 0.07 -0.16 -0.17 -0.04 3.22 2.92 2d3uB1 ARG 278 H -0.43 0.73 0.28 -0.55 8.46 8.49 2d3uB1 ARG 278 HA -0.07 0.24 0.88 -0.75 4.34 4.64 2d3uB1 ARG 278 HB2 -0.13 0.25 0.03 -0.04 1.90 2.01 2d3uB1 ARG 278 HB3 -0.06 -0.10 0.18 -0.04 1.80 1.79 2d3uB1 ARG 278 HG2 0.17 0.05 -0.07 -0.04 1.67 1.78 2d3uB1 ARG 278 HG3 0.12 -0.11 -0.53 -0.04 1.67 1.10 2d3uB1 ARG 278 HD2 -0.02 -0.04 -0.02 -0.04 3.22 3.09 2d3uB1 ARG 278 HD3 -0.02 -0.09 -0.09 -0.04 3.22 2.98 2d3uB1 CYS 279 H -0.29 -0.00 0.03 -0.55 8.50 7.69 2d3uB1 CYS 279 HA -0.12 0.40 0.82 -0.75 4.58 4.93 2d3uB1 CYS 279 HB2 -0.14 0.16 0.34 -0.04 2.97 3.28 2d3uB1 CYS 279 HB3 -0.30 0.05 0.07 -0.04 2.97 2.75 2d3uB1 ARG 280 H -0.03 0.42 0.22 -0.55 8.46 8.52 2d3uB1 ARG 280 HA 0.04 0.09 0.41 -0.75 4.34 4.12 2d3uB1 ARG 280 HB2 0.08 -0.01 0.09 -0.04 1.90 2.02 2d3uB1 ARG 280 HB3 0.09 0.00 0.20 -0.04 1.80 2.06 2d3uB1 ARG 280 HG2 0.16 -0.13 -0.14 -0.04 1.67 1.51 2d3uB1 ARG 280 HG3 0.10 0.08 -0.71 -0.04 1.67 1.10 2d3uB1 ARG 280 HD2 0.06 -0.06 -0.04 -0.04 3.22 3.14 2d3uB1 ARG 280 HD3 0.05 0.01 -0.01 -0.04 3.22 3.23 2d3uB1 ALA 281 H 0.08 0.18 0.14 -0.55 8.40 8.24 2d3uB1 ALA 281 HA 0.10 0.06 0.54 -0.75 4.34 4.29 2d3uB1 ALA 281 HB3 0.12 0.03 -0.03 -0.04 1.41 1.49 2d3uB1 SER 282 H 0.15 0.11 0.16 -0.55 8.46 8.33 2d3uB1 SER 282 HA 0.12 0.11 0.45 -0.75 4.49 4.42 2d3uB1 SER 282 HB2 0.12 -0.04 0.14 -0.04 3.95 4.13 2d3uB1 SER 282 HB3 0.14 0.05 0.10 -0.04 3.93 4.18 2d3uB1 GLY 283 H 0.16 0.38 -0.11 -0.55 8.43 8.31 2d3uB1 GLY 283 HA2 0.10 0.22 1.04 -0.51 4.01 4.86 2d3uB1 GLY 283 HA3 0.18 -0.10 0.30 -0.51 4.01 3.88 2d3uB1 VAL 284 H 0.11 0.18 -0.21 -0.55 8.24 7.77 2d3uB1 VAL 284 HA 0.17 0.23 0.89 -0.75 4.13 4.67 2d3uB1 VAL 284 HB 0.30 -0.14 0.05 -0.04 2.12 2.29 2d3uB1 VAL 284 HG13 0.25 0.02 -0.15 -0.04 0.97 1.06 2d3uB1 VAL 284 HG23 0.05 0.01 -0.14 -0.04 0.95 0.82 2d3uB1 LEU 285 H 0.16 0.15 0.09 -0.55 8.37 8.23 2d3uB1 LEU 285 HA 0.10 0.17 0.38 -0.75 4.35 4.25 2d3uB1 LEU 285 HB2 0.13 0.08 0.05 -0.04 1.64 1.86 2d3uB1 LEU 285 HB3 0.13 -0.06 0.02 -0.04 1.64 1.68 2d3uB1 LEU 285 HG 0.08 -0.03 -0.30 -0.04 1.64 1.35 2d3uB1 LEU 285 HD13 0.20 0.04 0.04 -0.04 0.93 1.16 2d3uB1 LEU 285 HD23 0.15 0.01 -0.31 -0.04 0.89 0.69 2d3uB1 THR 286 H -0.09 0.09 -0.20 -0.55 8.28 7.53 2d3uB1 THR 286 HA -0.08 0.12 0.52 -0.75 4.39 4.20 2d3uB1 THR 286 HB -0.15 -0.02 0.09 -0.04 4.32 4.20 2d3uB1 THR 286 HG23 -0.28 0.02 -0.05 -0.04 1.22 0.87 2d3uB1 THR 287 H 0.00 0.49 -0.64 -0.55 8.28 7.58 2d3uB1 THR 287 HA 0.02 0.08 0.31 -0.75 4.39 4.04 2d3uB1 THR 287 HB 0.05 0.15 0.04 -0.04 4.32 4.52 2d3uB1 THR 287 HG23 0.08 -0.01 -0.09 -0.04 1.22 1.16 2d3uB1 SER 288 H -0.00 0.29 -0.16 -0.55 8.46 8.04 2d3uB1 SER 288 HA 0.04 0.00 0.42 -0.75 4.49 4.20 2d3uB1 SER 288 HB2 -0.12 -0.03 -0.08 -0.04 3.95 3.69 2d3uB1 SER 288 HB3 -0.16 0.24 -0.05 -0.04 3.93 3.92 2d3uB1 CYS 289 H -0.03 0.20 -0.11 -0.55 8.50 8.01 2d3uB1 CYS 289 HA 0.04 0.03 0.43 -0.75 4.58 4.32 2d3uB1 CYS 289 HB2 -0.06 0.13 0.17 -0.04 2.97 3.17 2d3uB1 CYS 289 HB3 -0.01 -0.02 0.10 -0.04 2.97 3.00 2d3uB1 GLY 290 H 0.05 0.62 -0.19 -0.55 8.43 8.36 2d3uB1 GLY 290 HA2 0.09 0.02 0.44 -0.51 4.01 4.05 2d3uB1 GLY 290 HA3 0.08 0.12 0.27 -0.51 4.01 3.97 2d3uB1 ASN 291 H 0.10 0.60 -0.15 -0.55 8.53 8.52 2d3uB1 ASN 291 HA 0.35 0.06 0.33 -0.75 4.76 4.74 2d3uB1 ASN 291 HB2 0.03 0.08 0.17 -0.04 2.88 3.12 2d3uB1 ASN 291 HB3 -0.25 -0.12 -0.25 -0.04 2.79 2.14 2d3uB1 ASN 291 HD21 0.21 -0.03 -0.06 -0.04 7.03 7.12 2d3uB1 ASN 291 HD22 0.04 -0.13 -0.03 -0.04 7.74 7.58 2d3uB1 THR 292 H 0.09 0.53 -0.17 -0.55 8.28 8.17 2d3uB1 THR 292 HA 0.04 0.20 0.40 -0.75 4.39 4.28 2d3uB1 THR 292 HB 0.12 0.13 0.16 -0.04 4.32 4.69 2d3uB1 THR 292 HG23 0.18 -0.00 -0.13 -0.04 1.22 1.23 2d3uB1 LEU 293 H 0.06 0.59 -0.05 -0.55 8.37 8.43 2d3uB1 LEU 293 HA 0.04 0.02 0.37 -0.75 4.35 4.03 2d3uB1 LEU 293 HB2 0.03 0.07 0.15 -0.04 1.64 1.85 2d3uB1 LEU 293 HB3 -0.01 -0.03 -0.04 -0.04 1.64 1.53 2d3uB1 LEU 293 HG -0.01 0.11 0.09 -0.04 1.64 1.79 2d3uB1 LEU 293 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 2d3uB1 LEU 293 HD23 -0.09 -0.01 -0.06 -0.04 0.89 0.69 2d3uB1 THR 294 H 0.13 0.61 -0.19 -0.55 8.28 8.28 2d3uB1 THR 294 HA 0.10 -0.01 0.42 -0.75 4.39 4.15 2d3uB1 THR 294 HB 0.31 0.10 0.11 -0.04 4.32 4.80 2d3uB1 THR 294 HG23 0.13 -0.01 -0.10 -0.04 1.22 1.19 2d3uB1 CYS 295 H 0.25 0.73 -0.12 -0.55 8.50 8.81 2d3uB1 CYS 295 HA 0.37 0.02 0.39 -0.75 4.58 4.60 2d3uB1 CYS 295 HB2 -0.07 0.02 0.08 -0.04 2.97 2.96 2d3uB1 CYS 295 HB3 0.07 0.08 0.12 -0.04 2.97 3.20 2d3uB1 TYR 296 H 0.23 0.70 -0.17 -0.55 8.29 8.49 2d3uB1 TYR 296 HA 0.05 -0.04 0.34 -0.75 4.56 4.15 2d3uB1 TYR 296 HB2 0.02 -0.01 0.04 -0.04 3.06 3.07 2d3uB1 TYR 296 HB3 0.01 0.13 0.12 -0.04 2.98 3.20 2d3uB1 TYR 296 HD2 -0.01 0.01 -0.16 -0.04 7.15 6.95 2d3uB1 TYR 296 HE2 -0.01 0.01 -0.05 -0.04 6.85 6.77 2d3uB1 LEU 297 H 0.14 0.64 -0.20 -0.55 8.37 8.40 2d3uB1 LEU 297 HA -0.12 -0.01 0.39 -0.75 4.35 3.85 2d3uB1 LEU 297 HB2 -0.04 0.03 0.05 -0.04 1.64 1.64 2d3uB1 LEU 297 HB3 -0.01 0.11 0.18 -0.04 1.64 1.88 2d3uB1 LEU 297 HG -0.38 -0.01 -0.25 -0.04 1.64 0.96 2d3uB1 LEU 297 HD13 -0.50 -0.00 -0.04 -0.04 0.93 0.35 2d3uB1 LEU 297 HD23 -0.33 -0.01 -0.06 -0.04 0.89 0.45 2d3uB1 LYS 298 H 0.04 0.67 -0.08 -0.55 8.42 8.50 2d3uB1 LYS 298 HA -0.11 -0.04 0.38 -0.75 4.32 3.79 2d3uB1 LYS 298 HB2 0.13 0.10 0.13 -0.04 1.87 2.18 2d3uB1 LYS 298 HB3 0.18 -0.04 -0.02 -0.04 1.79 1.88 2d3uB1 LYS 298 HG2 0.06 -0.10 0.02 -0.04 1.46 1.39 2d3uB1 LYS 298 HG3 0.10 0.10 0.10 -0.04 1.46 1.72 2d3uB1 LYS 298 HD2 0.10 -0.05 -0.10 -0.04 1.69 1.60 2d3uB1 LYS 298 HD3 0.13 0.05 -0.19 -0.04 1.68 1.63 2d3uB1 LYS 298 HE2 0.06 -0.04 0.05 -0.04 2.99 3.03 2d3uB1 LYS 298 HE3 0.07 -0.16 -0.00 -0.04 2.99 2.86 2d3uB1 ALA 299 H 0.03 0.72 -0.13 -0.55 8.40 8.47 2d3uB1 ALA 299 HA -0.02 -0.01 0.33 -0.75 4.34 3.89 2d3uB1 ALA 299 HB3 0.12 0.01 -0.00 -0.04 1.41 1.50 2d3uB1 SER 300 H -0.21 0.71 -0.17 -0.55 8.46 8.25 2d3uB1 SER 300 HA -0.11 0.00 0.38 -0.75 4.49 4.00 2d3uB1 SER 300 HB2 -0.31 0.09 0.15 -0.04 3.95 3.84 2d3uB1 SER 300 HB3 -0.23 -0.08 0.02 -0.04 3.93 3.60 2d3uB1 ALA 301 H -0.09 0.60 -0.20 -0.55 8.40 8.17 2d3uB1 ALA 301 HA 0.01 -0.02 0.36 -0.75 4.34 3.93 2d3uB1 ALA 301 HB3 -0.00 0.01 -0.04 -0.04 1.41 1.34 2d3uB1 ALA 302 H 0.06 0.72 -0.14 -0.55 8.40 8.50 2d3uB1 ALA 302 HA -0.07 -0.07 0.43 -0.75 4.34 3.87 2d3uB1 ALA 302 HB3 -0.69 0.05 0.07 -0.04 1.41 0.79 2d3uB1 CYS 303 H 0.12 0.60 -0.31 -0.55 8.50 8.36 2d3uB1 CYS 303 HA 0.33 -0.02 0.38 -0.75 4.58 4.51 2d3uB1 CYS 303 HB2 0.18 -0.03 0.01 -0.04 2.97 3.10 2d3uB1 CYS 303 HB3 0.07 0.22 0.15 -0.04 2.97 3.37 2d3uB1 ARG 304 H -0.07 0.41 -0.23 -0.55 8.46 8.02 2d3uB1 ARG 304 HA -0.14 0.05 0.48 -0.75 4.34 3.98 2d3uB1 ARG 304 HB2 -0.53 0.08 0.19 -0.04 1.90 1.59 2d3uB1 ARG 304 HB3 -0.68 -0.08 0.04 -0.04 1.80 1.05 2d3uB1 ARG 304 HG2 -0.09 -0.03 0.03 -0.04 1.67 1.54 2d3uB1 ARG 304 HG3 -0.09 0.32 0.12 -0.04 1.67 1.98 2d3uB1 ARG 304 HD2 0.01 -0.04 0.03 -0.04 3.22 3.18 2d3uB1 ARG 304 HD3 0.04 -0.06 0.02 -0.04 3.22 3.17 2d3uB1 ALA 305 H -0.18 0.56 0.00 -0.55 8.40 8.24 2d3uB1 ALA 305 HA 0.02 -0.04 0.40 -0.75 4.34 3.97 2d3uB1 ALA 305 HB3 0.02 0.00 0.10 -0.04 1.41 1.49 2d3uB1 ALA 306 H 0.02 0.62 -0.25 -0.55 8.40 8.25 2d3uB1 ALA 306 HA 0.03 0.03 0.40 -0.75 4.34 4.05 2d3uB1 ALA 306 HB3 0.14 -0.00 0.02 -0.04 1.41 1.52 2d3uB1 LYS 307 H -0.02 0.38 -0.70 -0.55 8.42 7.53 2d3uB1 LYS 307 HA -0.01 0.04 0.31 -0.75 4.32 3.91 2d3uB1 LYS 307 HB2 0.01 0.12 -0.19 -0.04 1.87 1.77 2d3uB1 LYS 307 HB3 0.01 -0.11 0.19 -0.04 1.79 1.84 2d3uB1 LYS 307 HG2 0.02 -0.08 0.03 -0.04 1.46 1.39 2d3uB1 LYS 307 HG3 0.01 0.21 -0.04 -0.04 1.46 1.60 2d3uB1 LYS 307 HD2 0.02 -0.08 -0.02 -0.04 1.69 1.57 2d3uB1 LYS 307 HD3 0.03 -0.06 -0.01 -0.04 1.68 1.60 2d3uB1 LYS 307 HE2 0.02 0.19 -0.03 -0.04 2.99 3.13 2d3uB1 LYS 307 HE3 0.02 0.09 -0.23 -0.04 2.99 2.83 2d3uB1 LEU 308 H 0.04 0.47 -0.15 -0.55 8.37 8.18 2d3uB1 LEU 308 HA 0.02 0.02 0.39 -0.75 4.35 4.03 2d3uB1 LEU 308 HB2 0.07 0.07 0.08 -0.04 1.64 1.81 2d3uB1 LEU 308 HB3 0.03 -0.06 -0.20 -0.04 1.64 1.38 2d3uB1 LEU 308 HG 0.04 -0.02 -0.11 -0.04 1.64 1.51 2d3uB1 LEU 308 HD13 0.06 0.01 -0.18 -0.04 0.93 0.77 2d3uB1 LEU 308 HD23 0.03 -0.01 -0.13 -0.04 0.89 0.74 2d3uB1 GLN 309 H 0.00 0.17 0.14 -0.55 8.47 8.24 2d3uB1 GLN 309 HA -0.01 0.10 0.64 -0.75 4.36 4.34 2d3uB1 GLN 309 HB2 -0.01 0.11 0.21 -0.04 2.15 2.41 2d3uB1 GLN 309 HB3 -0.02 -0.04 0.02 -0.04 2.02 1.94 2d3uB1 GLN 309 HG2 -0.00 0.10 0.01 -0.04 2.40 2.47 2d3uB1 GLN 309 HG3 -0.01 -0.02 0.01 -0.04 2.39 2.33 2d3uB1 GLN 309 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.91 2d3uB1 GLN 309 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.60 2d3uB1 ASP 310 H -0.01 0.18 0.16 -0.55 8.40 8.19 2d3uB1 ASP 310 HA -0.01 0.04 0.31 -0.75 4.63 4.22 2d3uB1 ASP 310 HB2 -0.02 -0.04 0.00 -0.04 2.71 2.61 2d3uB1 ASP 310 HB3 -0.04 0.04 -0.02 -0.04 2.70 2.65 2d3uB1 CYS 311 H -0.00 0.10 -0.19 -0.55 8.50 7.86 2d3uB1 CYS 311 HA -0.03 0.18 0.46 -0.75 4.58 4.44 2d3uB1 CYS 311 HB2 -0.02 0.01 -0.17 -0.04 2.97 2.74 2d3uB1 CYS 311 HB3 0.01 -0.05 -0.16 -0.04 2.97 2.73 2d3uB1 THR 312 H -0.04 0.79 0.38 -0.55 8.28 8.87 2d3uB1 THR 312 HA 0.05 0.09 0.82 -0.75 4.39 4.61 2d3uB1 THR 312 HB -0.03 0.02 0.18 -0.04 4.32 4.44 2d3uB1 THR 312 HG23 0.09 -0.01 -0.10 -0.04 1.22 1.16 2d3uB1 MET 313 H 0.12 0.17 0.14 -0.55 8.47 8.36 2d3uB1 MET 313 HA 0.02 0.32 1.22 -0.75 4.52 5.33 2d3uB1 MET 313 HB2 0.12 -0.01 0.01 -0.04 2.15 2.23 2d3uB1 MET 313 HB3 0.07 0.00 -0.04 -0.04 2.03 2.03 2d3uB1 MET 313 HG2 -0.04 0.02 -0.17 -0.04 2.63 2.39 2d3uB1 MET 313 HG3 -0.01 -0.08 -0.52 -0.04 2.56 1.91 2d3uB1 MET 313 HE3 -0.14 0.00 -0.08 -0.04 2.10 1.85 2d3uB1 LEU 314 H 0.04 0.57 0.30 -0.55 8.37 8.73 2d3uB1 LEU 314 HA 0.07 0.28 0.83 -0.75 4.35 4.78 2d3uB1 LEU 314 HB2 0.30 0.04 -0.11 -0.04 1.64 1.83 2d3uB1 LEU 314 HB3 0.06 -0.10 0.10 -0.04 1.64 1.67 2d3uB1 LEU 314 HG -0.03 -0.10 -0.24 -0.04 1.64 1.23 2d3uB1 LEU 314 HD13 -0.03 0.06 -0.08 -0.04 0.93 0.84 2d3uB1 LEU 314 HD23 0.15 -0.02 -0.11 -0.04 0.89 0.87 2d3uB1 VAL 315 H -0.04 0.83 0.31 -0.55 8.24 8.78 2d3uB1 VAL 315 HA -0.06 0.34 1.11 -0.75 4.13 4.77 2d3uB1 VAL 315 HB 0.05 -0.03 0.07 -0.04 2.12 2.17 2d3uB1 VAL 315 HG13 0.03 -0.00 -0.10 -0.04 0.97 0.86 2d3uB1 VAL 315 HG23 0.17 -0.01 -0.23 -0.04 0.95 0.85 2d3uB1 ASN 316 H -0.19 0.73 0.11 -0.55 8.53 8.64 2d3uB1 ASN 316 HA -1.00 0.04 0.81 -0.75 4.76 3.86 2d3uB1 ASN 316 HB2 -0.33 -0.03 0.14 -0.04 2.88 2.62 2d3uB1 ASN 316 HB3 -0.91 -0.04 0.04 -0.04 2.79 1.85 2d3uB1 ASN 316 HD21 -0.62 0.15 -0.29 -0.04 7.03 6.22 2d3uB1 ASN 316 HD22 -1.27 -0.04 -0.14 -0.04 7.74 6.25 2d3uB1 GLY 317 H 0.07 0.16 0.04 -0.55 8.43 8.15 2d3uB1 GLY 317 HA2 0.06 0.11 0.32 -0.51 4.01 3.99 2d3uB1 GLY 317 HA3 0.08 -0.03 0.46 -0.51 4.01 4.01 2d3uB1 ASP 318 H -0.15 0.08 0.20 -0.55 8.40 7.98 2d3uB1 ASP 318 HA -0.83 0.22 0.53 -0.75 4.63 3.79 2d3uB1 ASP 318 HB2 -0.55 0.03 0.17 -0.04 2.71 2.32 2d3uB1 ASP 318 HB3 -0.65 -0.03 0.08 -0.04 2.70 2.06 2d3uB1 ASP 319 H -0.10 0.51 -0.24 -0.55 8.40 8.02 2d3uB1 ASP 319 HA -0.00 0.10 0.77 -0.75 4.63 4.74 2d3uB1 ASP 319 HB2 -0.03 -0.03 0.15 -0.04 2.71 2.76 2d3uB1 ASP 319 HB3 -0.09 -0.01 0.16 -0.04 2.70 2.72 2d3uB1 LEU 320 H 0.05 0.24 0.29 -0.55 8.37 8.40 2d3uB1 LEU 320 HA 0.01 0.31 1.09 -0.75 4.35 5.00 2d3uB1 LEU 320 HB2 0.10 0.05 -0.19 -0.04 1.64 1.56 2d3uB1 LEU 320 HB3 0.20 0.10 0.13 -0.04 1.64 2.03 2d3uB1 LEU 320 HG 0.04 -0.07 -0.39 -0.04 1.64 1.18 2d3uB1 LEU 320 HD13 0.05 0.01 -0.11 -0.04 0.93 0.83 2d3uB1 LEU 320 HD23 0.24 0.01 -0.10 -0.04 0.89 1.00 2d3uB1 VAL 321 H -0.03 0.58 0.35 -0.55 8.24 8.60 2d3uB1 VAL 321 HA -0.14 0.22 1.03 -0.75 4.13 4.49 2d3uB1 VAL 321 HB -0.04 -0.09 -0.12 -0.04 2.12 1.84 2d3uB1 VAL 321 HG13 -0.01 0.05 -0.02 -0.04 0.97 0.95 2d3uB1 VAL 321 HG23 -0.07 0.00 -0.21 -0.04 0.95 0.63 2d3uB1 VAL 322 H -0.55 0.74 0.35 -0.55 8.24 8.24 2d3uB1 VAL 322 HA -0.21 0.33 1.11 -0.75 4.13 4.61 2d3uB1 VAL 322 HB -1.65 -0.06 0.03 -0.04 2.12 0.40 2d3uB1 VAL 322 HG13 -0.23 0.00 -0.29 -0.04 0.97 0.42 2d3uB1 VAL 322 HG23 -0.36 -0.01 -0.28 -0.04 0.95 0.26 2d3uB1 ILE 323 H -0.09 0.79 0.34 -0.55 8.25 8.73 2d3uB1 ILE 323 HA -0.02 0.18 1.16 -0.75 4.18 4.75 2d3uB1 ILE 323 HB -0.03 0.01 0.10 -0.04 1.89 1.93 2d3uB1 ILE 323 HG12 0.22 -0.03 -0.11 -0.04 1.49 1.54 2d3uB1 ILE 323 HG13 0.00 -0.10 -0.39 -0.04 1.21 0.69 2d3uB1 ILE 323 HG23 0.01 0.01 -0.15 -0.04 0.93 0.75 2d3uB1 ILE 323 HD13 0.08 -0.00 -0.10 -0.04 0.88 0.81 2d3uB1 CYS 324 H -0.07 0.66 0.34 -0.55 8.50 8.89 2d3uB1 CYS 324 HA -0.07 0.42 0.83 -0.75 4.58 5.01 2d3uB1 CYS 324 HB2 -0.02 0.19 -0.05 -0.04 2.97 3.06 2d3uB1 CYS 324 HB3 -0.02 -0.11 -0.34 -0.04 2.97 2.46 2d3uB1 GLU 325 H -0.05 0.71 0.24 -0.55 8.60 8.96 2d3uB1 GLU 325 HA -0.11 0.07 0.68 -0.75 4.29 4.18 2d3uB1 GLU 325 HB2 -0.04 -0.03 0.15 -0.04 2.09 2.14 2d3uB1 GLU 325 HB3 -0.05 0.05 0.03 -0.04 1.99 1.98 2d3uB1 GLU 325 HG2 -0.06 0.12 -0.03 -0.04 2.34 2.33 2d3uB1 GLU 325 HG3 -0.05 -0.04 -0.01 -0.04 2.34 2.21 2d3uB1 SER 326 H -0.06 0.85 0.35 -0.55 8.46 9.06 2d3uB1 SER 326 HA 0.04 0.04 0.52 -0.75 4.49 4.33 2d3uB1 SER 326 HB2 0.15 0.11 -0.08 -0.04 3.95 4.09 2d3uB1 SER 326 HB3 0.02 0.08 0.06 -0.04 3.93 4.04 2d3uB1 ALA 327 H 0.03 0.13 0.15 -0.55 8.40 8.17 2d3uB1 ALA 327 HA -0.01 0.21 0.76 -0.75 4.34 4.54 2d3uB1 ALA 327 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 2d3uB1 GLY 328 H 0.02 0.06 -0.01 -0.55 8.43 7.95 2d3uB1 GLY 328 HA2 -0.06 0.09 0.34 -0.51 4.01 3.87 2d3uB1 GLY 328 HA3 -0.02 0.22 0.84 -0.51 4.01 4.54 2d3uB1 THR 329 H -0.07 0.21 0.15 -0.55 8.28 8.02 2d3uB1 THR 329 HA 0.12 0.11 0.37 -0.75 4.39 4.24 2d3uB1 THR 329 HB 0.04 0.08 0.03 -0.04 4.32 4.44 2d3uB1 THR 329 HG23 -0.16 0.02 0.06 -0.04 1.22 1.10 2d3uB1 GLN 330 H -0.00 0.10 -0.07 -0.55 8.47 7.95 2d3uB1 GLN 330 HA 0.01 0.12 0.42 -0.75 4.36 4.15 2d3uB1 GLN 330 HB2 -0.00 -0.05 0.11 -0.04 2.15 2.16 2d3uB1 GLN 330 HB3 -0.00 0.09 -0.10 -0.04 2.02 1.96 2d3uB1 GLN 330 HG2 0.00 0.01 0.05 -0.04 2.40 2.42 2d3uB1 GLN 330 HG3 -0.01 0.00 0.05 -0.04 2.39 2.39 2d3uB1 GLN 330 HE21 -0.00 0.02 0.00 -0.04 6.97 6.95 2d3uB1 GLN 330 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.65 2d3uB1 GLU 331 H 0.01 0.09 -0.26 -0.55 8.60 7.89 2d3uB1 GLU 331 HA 0.00 0.08 0.42 -0.75 4.29 4.03 2d3uB1 GLU 331 HB2 0.01 0.02 -0.22 -0.04 2.09 1.86 2d3uB1 GLU 331 HB3 0.00 0.05 -0.00 -0.04 1.99 2.00 2d3uB1 GLU 331 HG2 -0.00 0.12 0.08 -0.04 2.34 2.49 2d3uB1 GLU 331 HG3 -0.00 -0.03 0.02 -0.04 2.34 2.29 2d3uB1 ASP 332 H 0.04 0.50 -0.23 -0.55 8.40 8.17 2d3uB1 ASP 332 HA 0.01 0.07 0.40 -0.75 4.63 4.35 2d3uB1 ASP 332 HB2 0.14 0.05 0.12 -0.04 2.71 2.97 2d3uB1 ASP 332 HB3 0.04 0.01 -0.02 -0.04 2.70 2.69 2d3uB1 ALA 333 H 0.02 0.51 -0.17 -0.55 8.40 8.21 2d3uB1 ALA 333 HA -0.04 0.07 0.45 -0.75 4.34 4.06 2d3uB1 ALA 333 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 2d3uB1 ALA 334 H -0.00 0.46 -0.11 -0.55 8.40 8.20 2d3uB1 ALA 334 HA -0.01 0.02 0.46 -0.75 4.34 4.06 2d3uB1 ALA 334 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 2d3uB1 SER 335 H -0.01 0.58 -0.15 -0.55 8.46 8.33 2d3uB1 SER 335 HA 0.01 0.07 0.44 -0.75 4.49 4.25 2d3uB1 SER 335 HB2 -0.03 0.04 0.14 -0.04 3.95 4.06 2d3uB1 SER 335 HB3 0.00 -0.00 -0.01 -0.04 3.93 3.87 2d3uB1 LEU 336 H -0.09 0.59 -0.18 -0.55 8.37 8.15 2d3uB1 LEU 336 HA -0.20 -0.01 0.36 -0.75 4.35 3.75 2d3uB1 LEU 336 HB2 -0.17 0.16 0.17 -0.04 1.64 1.76 2d3uB1 LEU 336 HB3 -0.17 0.04 -0.10 -0.04 1.64 1.38 2d3uB1 LEU 336 HG -0.63 -0.01 -0.09 -0.04 1.64 0.87 2d3uB1 LEU 336 HD13 -0.35 0.02 -0.35 -0.04 0.93 0.21 2d3uB1 LEU 336 HD23 -1.58 -0.02 -0.08 -0.04 0.89 -0.83 2d3uB1 ARG 337 H -0.02 0.49 -0.21 -0.55 8.46 8.17 2d3uB1 ARG 337 HA 0.02 0.04 0.48 -0.75 4.34 4.13 2d3uB1 ARG 337 HB2 -0.00 0.12 0.20 -0.04 1.90 2.18 2d3uB1 ARG 337 HB3 0.00 -0.06 0.01 -0.04 1.80 1.71 2d3uB1 ARG 337 HG2 0.00 -0.03 0.05 -0.04 1.67 1.65 2d3uB1 ARG 337 HG3 -0.01 0.15 0.08 -0.04 1.67 1.85 2d3uB1 ARG 337 HD2 -0.00 -0.04 -0.01 -0.04 3.22 3.13 2d3uB1 ARG 337 HD3 -0.00 -0.02 -0.05 -0.04 3.22 3.10 2d3uB1 VAL 338 H 0.02 0.55 -0.13 -0.55 8.24 8.13 2d3uB1 VAL 338 HA -0.01 -0.00 0.51 -0.75 4.13 3.88 2d3uB1 VAL 338 HB 0.03 0.17 0.18 -0.04 2.12 2.46 2d3uB1 VAL 338 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.79 2d3uB1 VAL 338 HG23 0.00 0.03 0.04 -0.04 0.95 0.98 2d3uB1 PHE 339 H 0.14 0.67 -0.08 -0.55 8.34 8.52 2d3uB1 PHE 339 HA -0.04 0.04 0.41 -0.75 4.62 4.27 2d3uB1 PHE 339 HB2 -0.03 0.04 0.04 -0.04 3.15 3.16 2d3uB1 PHE 339 HB3 -0.09 0.13 0.14 -0.04 3.06 3.20 2d3uB1 PHE 339 HD2 -0.01 0.06 -0.32 -0.04 7.28 6.97 2d3uB1 PHE 339 HE2 -0.24 0.06 -0.14 -0.04 7.38 7.02 2d3uB1 PHE 339 HZ -0.06 -0.03 -0.10 -0.04 7.32 7.09 2d3uB1 THR 340 H 0.15 0.64 -0.22 -0.55 8.28 8.31 2d3uB1 THR 340 HA 0.11 0.01 0.43 -0.75 4.39 4.19 2d3uB1 THR 340 HB 0.09 0.12 0.17 -0.04 4.32 4.66 2d3uB1 THR 340 HG23 0.18 -0.02 -0.02 -0.04 1.22 1.31 2d3uB1 GLU 341 H -0.02 0.49 -0.18 -0.55 8.60 8.35 2d3uB1 GLU 341 HA -0.05 0.01 0.47 -0.75 4.29 3.96 2d3uB1 GLU 341 HB2 -0.05 0.12 0.25 -0.04 2.09 2.37 2d3uB1 GLU 341 HB3 -0.07 -0.08 0.01 -0.04 1.99 1.81 2d3uB1 GLU 341 HG2 -0.03 -0.06 0.05 -0.04 2.34 2.26 2d3uB1 GLU 341 HG3 -0.01 0.09 0.08 -0.04 2.34 2.45 2d3uB1 ALA 342 H -0.19 0.58 -0.21 -0.55 8.40 8.03 2d3uB1 ALA 342 HA -0.42 -0.01 0.46 -0.75 4.34 3.62 2d3uB1 ALA 342 HB3 -0.37 0.02 0.11 -0.04 1.41 1.13 2d3uB1 MET 343 H -0.41 0.58 -0.06 -0.55 8.47 8.03 2d3uB1 MET 343 HA -0.11 -0.01 0.28 -0.75 4.52 3.93 2d3uB1 MET 343 HB2 -0.21 0.07 0.11 -0.04 2.15 2.08 2d3uB1 MET 343 HB3 -0.09 0.21 -0.04 -0.04 2.03 2.07 2d3uB1 MET 343 HG2 -1.09 0.12 0.01 -0.04 2.63 1.63 2d3uB1 MET 343 HG3 -1.07 -0.04 -0.08 -0.04 2.56 1.33 2d3uB1 MET 343 HE3 -0.04 0.02 -0.07 -0.04 2.10 1.97 2d3uB1 THR 344 H -0.10 0.53 -0.41 -0.55 8.28 7.74 2d3uB1 THR 344 HA 0.01 -0.07 0.25 -0.75 4.39 3.82 2d3uB1 THR 344 HB -0.06 0.14 0.18 -0.04 4.32 4.55 2d3uB1 THR 344 HG23 -0.03 -0.02 -0.04 -0.04 1.22 1.09 2d3uB1 ARG 345 H -0.19 0.56 -0.04 -0.55 8.46 8.23 2d3uB1 ARG 345 HA -0.07 -0.00 0.44 -0.75 4.34 3.95 2d3uB1 ARG 345 HB2 -0.37 0.11 0.22 -0.04 1.90 1.82 2d3uB1 ARG 345 HB3 -0.14 -0.05 0.15 -0.04 1.80 1.72 2d3uB1 ARG 345 HG2 -0.08 -0.06 0.07 -0.04 1.67 1.55 2d3uB1 ARG 345 HG3 -0.13 0.21 0.10 -0.04 1.67 1.81 2d3uB1 ARG 345 HD2 -0.08 -0.06 0.03 -0.04 3.22 3.07 2d3uB1 ARG 345 HD3 -0.07 -0.04 -0.00 -0.04 3.22 3.06 2d3uB1 TYR 346 H -0.17 0.41 -0.53 -0.55 8.29 7.45 2d3uB1 TYR 346 HA -0.11 -0.05 0.54 -0.75 4.56 4.19 2d3uB1 TYR 346 HB2 -0.04 0.14 0.03 -0.04 3.06 3.15 2d3uB1 TYR 346 HB3 -0.00 -0.09 0.11 -0.04 2.98 2.96 2d3uB1 TYR 346 HD2 -0.10 0.05 -0.11 -0.04 7.15 6.95 2d3uB1 TYR 346 HE2 -0.03 -0.12 -0.04 -0.04 6.85 6.62 2d3uB1 SER 347 H 0.02 0.47 -0.55 -0.55 8.46 7.86 2d3uB1 SER 347 HA 0.03 0.04 0.45 -0.75 4.49 4.25 2d3uB1 SER 347 HB2 0.02 0.06 -0.05 -0.04 3.95 3.94 2d3uB1 SER 347 HB3 0.01 0.11 0.29 -0.04 3.93 4.30 2d3uB1 ALA 348 H 0.05 0.29 -0.09 -0.55 8.40 8.11 2d3uB1 ALA 348 HA 0.05 0.09 0.43 -0.75 4.34 4.15 2d3uB1 ALA 348 HB3 0.14 -0.02 -0.04 -0.04 1.41 1.46 2d3uB1 PRO 349 HA 0.11 0.08 0.45 -0.51 4.44 4.57 2d3uB1 PRO 349 HB2 -0.03 0.10 0.02 -0.04 2.28 2.32 2d3uB1 PRO 349 HB3 -0.01 -0.02 0.13 -0.04 2.02 2.08 2d3uB1 PRO 349 HG2 -0.05 0.01 -0.01 -0.04 2.03 1.94 2d3uB1 PRO 349 HG3 -0.10 0.07 0.03 -0.04 2.03 1.98 2d3uB1 PRO 349 HD2 0.04 0.18 -0.13 -0.04 3.68 3.73 2d3uB1 PRO 349 HD3 0.02 0.09 0.08 -0.04 3.65 3.80 2d3uB1 PRO 350 HA -0.20 0.21 0.65 -0.51 4.44 4.59 2d3uB1 PRO 350 HB2 -0.15 0.05 -0.35 -0.04 2.28 1.80 2d3uB1 PRO 350 HB3 -0.30 -0.01 0.02 -0.04 2.02 1.68 2d3uB1 PRO 350 HG2 -0.01 0.05 -0.02 -0.04 2.03 2.01 2d3uB1 PRO 350 HG3 0.05 -0.01 0.03 -0.04 2.03 2.06 2d3uB1 PRO 350 HD2 0.04 0.06 0.20 -0.04 3.68 3.94 2d3uB1 PRO 350 HD3 0.20 0.16 0.19 -0.04 3.65 4.15 2d3uB1 GLY 351 H -0.12 0.60 0.11 -0.55 8.43 8.47 2d3uB1 GLY 351 HA2 -0.04 0.15 0.70 -0.51 4.01 4.31 2d3uB1 GLY 351 HA3 -0.03 -0.09 0.25 -0.51 4.01 3.63 2d3uB1 ASP 352 H -0.06 0.05 0.11 -0.55 8.40 7.96 2d3uB1 ASP 352 HA -0.03 0.15 0.63 -0.75 4.63 4.62 2d3uB1 ASP 352 HB2 -0.04 -0.09 0.14 -0.04 2.71 2.69 2d3uB1 ASP 352 HB3 -0.02 0.11 0.01 -0.04 2.70 2.76 2d3uB1 PRO 353 HA -0.04 0.08 0.42 -0.51 4.44 4.39 2d3uB1 PRO 353 HB2 -0.01 0.08 0.01 -0.04 2.28 2.32 2d3uB1 PRO 353 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 2d3uB1 PRO 353 HG2 -0.01 -0.01 0.05 -0.04 2.03 2.02 2d3uB1 PRO 353 HG3 -0.01 0.00 0.07 -0.04 2.03 2.05 2d3uB1 PRO 353 HD2 -0.02 0.00 0.23 -0.04 3.68 3.84 2d3uB1 PRO 353 HD3 -0.02 0.23 0.18 -0.04 3.65 3.99 2d3uB1 PRO 354 HA 0.04 0.07 0.60 -0.51 4.44 4.64 2d3uB1 PRO 354 HB2 -0.10 -0.02 -0.06 -0.04 2.28 2.06 2d3uB1 PRO 354 HB3 0.26 0.05 0.16 -0.04 2.02 2.46 2d3uB1 PRO 354 HG2 -0.02 -0.01 0.03 -0.04 2.03 2.00 2d3uB1 PRO 354 HG3 0.29 0.04 0.04 -0.04 2.03 2.36 2d3uB1 PRO 354 HD2 0.05 0.06 0.21 -0.04 3.68 3.95 2d3uB1 PRO 354 HD3 -0.00 0.14 0.21 -0.04 3.65 3.95 2d3uB1 GLN 355 H 0.04 0.19 0.23 -0.55 8.47 8.38 2d3uB1 GLN 355 HA -0.03 0.20 0.90 -0.75 4.36 4.67 2d3uB1 GLN 355 HB2 0.01 0.00 0.08 -0.04 2.15 2.19 2d3uB1 GLN 355 HB3 0.00 0.05 -0.06 -0.04 2.02 1.97 2d3uB1 GLN 355 HG2 0.02 -0.03 0.10 -0.04 2.40 2.45 2d3uB1 GLN 355 HG3 0.01 0.02 -0.13 -0.04 2.39 2.25 2d3uB1 GLN 355 HE21 0.01 -0.05 0.01 -0.04 6.97 6.91 2d3uB1 GLN 355 HE22 0.01 0.01 0.03 -0.04 7.69 7.70 2d3uB1 PRO 356 HA -0.04 0.15 0.49 -0.51 4.44 4.52 2d3uB1 PRO 356 HB2 -0.22 -0.02 -0.04 -0.04 2.28 1.96 2d3uB1 PRO 356 HB3 -0.09 0.04 -0.03 -0.04 2.02 1.90 2d3uB1 PRO 356 HG2 0.07 -0.02 0.06 -0.04 2.03 2.10 2d3uB1 PRO 356 HG3 0.04 -0.01 -0.02 -0.04 2.03 2.00 2d3uB1 PRO 356 HD2 -0.01 0.08 0.21 -0.04 3.68 3.92 2d3uB1 PRO 356 HD3 -0.07 0.18 0.08 -0.04 3.65 3.80 2d3uB1 GLU 357 H -0.13 0.50 0.42 -0.55 8.60 8.84 2d3uB1 GLU 357 HA -0.11 0.12 0.93 -0.75 4.29 4.47 2d3uB1 GLU 357 HB2 0.02 0.10 0.08 -0.04 2.09 2.25 2d3uB1 GLU 357 HB3 -0.00 -0.12 -0.03 -0.04 1.99 1.80 2d3uB1 GLU 357 HG2 0.01 0.19 -0.18 -0.04 2.34 2.31 2d3uB1 GLU 357 HG3 -0.00 0.00 -0.11 -0.04 2.34 2.19 2d3uB1 TYR 358 H 0.12 0.11 0.16 -0.55 8.29 8.13 2d3uB1 TYR 358 HA 0.34 0.34 0.88 -0.75 4.56 5.36 2d3uB1 TYR 358 HB2 0.11 -0.04 0.04 -0.04 3.06 3.13 2d3uB1 TYR 358 HB3 0.12 0.06 0.14 -0.04 2.98 3.26 2d3uB1 TYR 358 HD2 0.03 0.15 -0.00 -0.04 7.15 7.29 2d3uB1 TYR 358 HE2 0.01 0.00 -0.10 -0.04 6.85 6.72 2d3uB1 ASP 359 H 0.14 0.10 0.01 -0.55 8.40 8.10 2d3uB1 ASP 359 HA 0.12 0.20 0.81 -0.75 4.63 5.00 2d3uB1 ASP 359 HB2 0.09 0.06 0.01 -0.04 2.71 2.84 2d3uB1 ASP 359 HB3 0.02 -0.01 0.15 -0.04 2.70 2.82 2d3uB1 LEU 360 H -0.64 0.26 0.03 -0.55 8.37 7.48 2d3uB1 LEU 360 HA -1.07 0.12 0.30 -0.75 4.35 2.94 2d3uB1 LEU 360 HB2 -2.52 0.09 0.04 -0.04 1.64 -0.79 2d3uB1 LEU 360 HB3 -0.81 -0.04 0.05 -0.04 1.64 0.79 2d3uB1 LEU 360 HG -0.49 -0.02 -0.25 -0.04 1.64 0.84 2d3uB1 LEU 360 HD13 -0.61 0.01 -0.03 -0.04 0.93 0.26 2d3uB1 LEU 360 HD23 -0.56 0.01 -0.13 -0.04 0.89 0.17 2d3uB1 GLU 361 H -0.25 0.03 -0.21 -0.55 8.60 7.63 2d3uB1 GLU 361 HA -0.16 0.38 0.48 -0.75 4.29 4.23 2d3uB1 GLU 361 HB2 -0.07 -0.08 0.03 -0.04 2.09 1.93 2d3uB1 GLU 361 HB3 -0.06 -0.02 0.11 -0.04 1.99 1.98 2d3uB1 GLU 361 HG2 -0.08 0.24 -0.07 -0.04 2.34 2.39 2d3uB1 GLU 361 HG3 -0.12 -0.09 -0.02 -0.04 2.34 2.07 2d3uB1 LEU 362 H -0.14 0.30 -0.62 -0.55 8.37 7.37 2d3uB1 LEU 362 HA -0.05 0.12 0.59 -0.75 4.35 4.26 2d3uB1 LEU 362 HB2 -0.04 0.09 0.08 -0.04 1.64 1.73 2d3uB1 LEU 362 HB3 -0.02 0.00 0.14 -0.04 1.64 1.72 2d3uB1 LEU 362 HG -0.02 -0.12 -0.06 -0.04 1.64 1.39 2d3uB1 LEU 362 HD13 0.03 -0.02 0.03 -0.04 0.93 0.93 2d3uB1 LEU 362 HD23 -0.01 0.02 -0.11 -0.04 0.89 0.74 2d3uB1 ILE 363 H -0.16 0.51 -0.27 -0.55 8.25 7.78 2d3uB1 ILE 363 HA -0.04 0.12 0.85 -0.75 4.18 4.35 2d3uB1 ILE 363 HB -0.16 0.06 0.09 -0.04 1.89 1.84 2d3uB1 ILE 363 HG12 -0.03 0.05 -0.18 -0.04 1.49 1.29 2d3uB1 ILE 363 HG13 -0.16 0.00 -0.13 -0.04 1.21 0.87 2d3uB1 ILE 363 HG23 -0.04 -0.02 -0.32 -0.04 0.93 0.51 2d3uB1 ILE 363 HD13 -0.02 -0.01 -0.17 -0.04 0.88 0.64 2d3uB1 THR 364 H -0.02 0.17 0.12 -0.55 8.28 8.00 2d3uB1 THR 364 HA -0.02 0.49 0.85 -0.75 4.39 4.95 2d3uB1 THR 364 HB -0.01 -0.02 0.11 -0.04 4.32 4.37 2d3uB1 THR 364 HG23 0.00 -0.03 -0.29 -0.04 1.22 0.85 2d3uB1 SER 365 H -0.01 0.78 0.22 -0.55 8.46 8.91 2d3uB1 SER 365 HA 0.00 0.08 0.72 -0.75 4.49 4.54 2d3uB1 SER 365 HB2 -0.02 -0.00 -0.13 -0.04 3.95 3.75 2d3uB1 SER 365 HB3 -0.02 0.04 -0.21 -0.04 3.93 3.69 2d3uB1 CYS 366 H 0.01 0.16 0.09 -0.55 8.50 8.22 2d3uB1 CYS 366 HA 0.04 0.02 0.31 -0.75 4.58 4.20 2d3uB1 CYS 366 HB2 0.03 0.26 -0.08 -0.04 2.97 3.15 2d3uB1 CYS 366 HB3 0.10 -0.00 0.22 -0.04 2.97 3.24 2d3uB1 SER 367 H 0.04 0.05 -0.24 -0.55 8.46 7.76 2d3uB1 SER 367 HA 0.03 0.00 0.18 -0.75 4.49 3.95 2d3uB1 SER 367 HB2 0.10 0.22 -0.14 -0.04 3.95 4.09 2d3uB1 SER 367 HB3 0.04 -0.03 0.14 -0.04 3.93 4.04 2d3uB1 SER 368 H 0.05 0.25 -0.77 -0.55 8.46 7.45 2d3uB1 SER 368 HA 0.07 0.16 1.06 -0.75 4.49 5.03 2d3uB1 SER 368 HB2 0.11 0.03 -0.06 -0.04 3.95 3.98 2d3uB1 SER 368 HB3 0.20 0.02 0.09 -0.04 3.93 4.21 2d3uB1 ASN 369 H 0.04 0.59 0.34 -0.55 8.53 8.95 2d3uB1 ASN 369 HA -0.05 0.22 0.81 -0.75 4.76 4.99 2d3uB1 ASN 369 HB2 -0.08 0.17 0.05 -0.04 2.88 2.97 2d3uB1 ASN 369 HB3 -0.04 -0.04 -0.30 -0.04 2.79 2.37 2d3uB1 ASN 369 HD21 -0.05 -0.24 -0.21 -0.04 7.03 6.50 2d3uB1 ASN 369 HD22 -0.08 0.35 -0.16 -0.04 7.74 7.81 2d3uB1 VAL 370 H -0.13 0.22 0.15 -0.55 8.24 7.93 2d3uB1 VAL 370 HA -0.15 0.19 0.69 -0.75 4.13 4.10 2d3uB1 VAL 370 HB -0.21 -0.03 -0.00 -0.04 2.12 1.84 2d3uB1 VAL 370 HG13 -0.10 -0.01 -0.08 -0.04 0.97 0.73 2d3uB1 VAL 370 HG23 -0.14 0.00 -0.03 -0.04 0.95 0.74 2d3uB1 SER 371 H -0.33 0.59 0.43 -0.55 8.46 8.61 2d3uB1 SER 371 HA -0.07 0.08 0.67 -0.75 4.49 4.42 2d3uB1 SER 371 HB2 -0.17 0.07 -0.18 -0.04 3.95 3.63 2d3uB1 SER 371 HB3 -0.46 0.03 -0.05 -0.04 3.93 3.41 2d3uB1 VAL 372 H 0.04 0.10 0.23 -0.55 8.24 8.07 2d3uB1 VAL 372 HA -0.01 0.35 1.17 -0.75 4.13 4.88 2d3uB1 VAL 372 HB -0.20 -0.04 -0.17 -0.04 2.12 1.67 2d3uB1 VAL 372 HG13 -0.07 -0.02 -0.01 -0.04 0.97 0.84 2d3uB1 VAL 372 HG23 -0.57 0.05 -0.09 -0.04 0.95 0.30 2d3uB1 ALA 373 H -0.22 0.66 0.35 -0.55 8.40 8.64 2d3uB1 ALA 373 HA -0.28 0.30 0.70 -0.75 4.34 4.30 2d3uB1 ALA 373 HB3 -0.55 -0.02 -0.05 -0.04 1.41 0.75 2d3uB1 HIS 374 H -0.46 0.47 0.31 -0.55 8.41 8.19 2d3uB1 HIS 374 HA -0.25 0.33 1.00 -0.75 4.63 4.95 2d3uB1 HIS 374 HB2 -0.81 0.03 0.03 -0.04 3.26 2.47 2d3uB1 HIS 374 HB3 -0.29 -0.05 -0.13 -0.04 3.20 2.69 2d3uB1 HIS 374 HD2 -0.22 0.34 0.08 -0.04 6.97 7.13 2d3uB1 HIS 374 HE1 -0.08 -0.07 -0.05 -0.04 7.75 7.51 2d3uB1 ASP 375 H -0.08 0.38 0.12 -0.55 8.40 8.27 2d3uB1 ASP 375 HA -0.04 0.27 0.50 -0.75 4.63 4.61 2d3uB1 ASP 375 HB2 0.00 -0.10 0.16 -0.04 2.71 2.73 2d3uB1 ASP 375 HB3 -0.06 0.06 0.03 -0.04 2.70 2.69 2d3uB1 ALA 376 H 0.05 0.13 0.11 -0.55 8.40 8.15 2d3uB1 ALA 376 HA 0.10 0.19 0.37 -0.75 4.34 4.26 2d3uB1 ALA 376 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 2d3uB1 SER 377 H 0.04 -0.02 -0.23 -0.55 8.46 7.71 2d3uB1 SER 377 HA 0.03 0.18 0.49 -0.75 4.49 4.43 2d3uB1 SER 377 HB2 0.02 -0.11 0.01 -0.04 3.95 3.83 2d3uB1 SER 377 HB3 0.02 0.04 0.08 -0.04 3.93 4.03 2d3uB1 GLY 378 H 0.09 0.39 -0.47 -0.55 8.43 7.90 2d3uB1 GLY 378 HA2 0.07 0.09 0.21 -0.51 4.01 3.86 2d3uB1 GLY 378 HA3 0.03 0.15 0.68 -0.51 4.01 4.37 2d3uB1 LYS 379 H 0.03 -0.10 -0.29 -0.55 8.42 7.51 2d3uB1 LYS 379 HA 0.03 0.09 0.46 -0.75 4.32 4.15 2d3uB1 LYS 379 HB2 0.01 0.02 0.00 -0.04 1.87 1.86 2d3uB1 LYS 379 HB3 -0.01 -0.13 0.03 -0.04 1.79 1.64 2d3uB1 LYS 379 HG2 -0.05 0.29 -0.25 -0.04 1.46 1.42 2d3uB1 LYS 379 HG3 -0.01 -0.04 0.06 -0.04 1.46 1.43 2d3uB1 LYS 379 HD2 -0.01 0.03 -0.00 -0.04 1.69 1.68 2d3uB1 LYS 379 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 2d3uB1 LYS 379 HE2 -0.01 -0.10 -0.03 -0.04 2.99 2.80 2d3uB1 LYS 379 HE3 -0.02 0.04 -0.07 -0.04 2.99 2.89 2d3uB1 ARG 380 H -0.04 0.08 0.19 -0.55 8.46 8.14 2d3uB1 ARG 380 HA -0.53 0.27 0.61 -0.75 4.34 3.94 2d3uB1 ARG 380 HB2 -0.14 -0.05 0.17 -0.04 1.90 1.83 2d3uB1 ARG 380 HB3 -0.40 -0.02 -0.01 -0.04 1.80 1.33 2d3uB1 ARG 380 HG2 -0.31 0.04 0.02 -0.04 1.67 1.37 2d3uB1 ARG 380 HG3 0.01 0.03 0.07 -0.04 1.67 1.74 2d3uB1 ARG 380 HD2 0.02 -0.00 0.01 -0.04 3.22 3.21 2d3uB1 ARG 380 HD3 -0.02 -0.02 0.04 -0.04 3.22 3.18 2d3uB1 VAL 381 H -0.42 0.76 0.36 -0.55 8.24 8.39 2d3uB1 VAL 381 HA -0.17 0.10 0.82 -0.75 4.13 4.13 2d3uB1 VAL 381 HB -0.11 -0.01 -0.10 -0.04 2.12 1.87 2d3uB1 VAL 381 HG13 -0.22 -0.00 -0.21 -0.04 0.97 0.50 2d3uB1 VAL 381 HG23 -0.04 -0.01 -0.25 -0.04 0.95 0.60 2d3uB1 TYR 382 H 0.02 0.14 0.14 -0.55 8.29 8.04 2d3uB1 TYR 382 HA 0.02 0.27 0.90 -0.75 4.56 4.98 2d3uB1 TYR 382 HB2 -0.04 -0.01 0.07 -0.04 3.06 3.04 2d3uB1 TYR 382 HB3 -0.07 0.01 0.04 -0.04 2.98 2.92 2d3uB1 TYR 382 HD2 -0.07 0.04 -0.08 -0.04 7.15 7.01 2d3uB1 TYR 382 HE2 -0.05 -0.01 -0.08 -0.04 6.85 6.66 2d3uB1 TYR 383 H -0.05 0.53 0.38 -0.55 8.29 8.59 2d3uB1 TYR 383 HA 0.03 0.12 0.61 -0.75 4.56 4.56 2d3uB1 TYR 383 HB2 -0.03 0.01 0.03 -0.04 3.06 3.03 2d3uB1 TYR 383 HB3 -0.04 0.08 -0.33 -0.04 2.98 2.65 2d3uB1 TYR 383 HD2 -0.03 0.13 -0.27 -0.04 7.15 6.94 2d3uB1 TYR 383 HE2 0.05 -0.09 -0.39 -0.04 6.85 6.38 2d3uB1 LEU 384 H 0.11 0.17 0.12 -0.55 8.37 8.22 2d3uB1 LEU 384 HA -0.09 0.22 0.85 -0.75 4.35 4.58 2d3uB1 LEU 384 HB2 0.01 -0.01 0.04 -0.04 1.64 1.65 2d3uB1 LEU 384 HB3 0.06 0.05 0.08 -0.04 1.64 1.79 2d3uB1 LEU 384 HG 0.18 0.09 -0.02 -0.04 1.64 1.85 2d3uB1 LEU 384 HD13 -0.00 0.01 -0.22 -0.04 0.93 0.68 2d3uB1 LEU 384 HD23 0.03 0.00 -0.05 -0.04 0.89 0.84 2d3uB1 THR 385 H 0.03 0.61 0.37 -0.55 8.28 8.73 2d3uB1 THR 385 HA 0.45 0.15 0.74 -0.75 4.39 4.97 2d3uB1 THR 385 HB 0.19 0.01 -0.19 -0.04 4.32 4.28 2d3uB1 THR 385 HG23 -0.03 0.03 -0.17 -0.04 1.22 1.00 2d3uB1 ARG 386 H 0.27 0.29 0.20 -0.55 8.46 8.67 2d3uB1 ARG 386 HA -0.03 0.07 0.52 -0.75 4.34 4.14 2d3uB1 ARG 386 HB2 -0.13 0.14 0.25 -0.04 1.90 2.12 2d3uB1 ARG 386 HB3 -0.01 0.12 0.05 -0.04 1.80 1.93 2d3uB1 ARG 386 HG2 -0.87 -0.07 -0.22 -0.04 1.67 0.46 2d3uB1 ARG 386 HG3 -0.54 -0.06 -0.33 -0.04 1.67 0.70 2d3uB1 ARG 386 HD2 -0.09 0.05 -0.09 -0.04 3.22 3.05 2d3uB1 ARG 386 HD3 -0.34 -0.10 -0.09 -0.04 3.22 2.65 2d3uB1 ASP 387 H -0.14 0.20 0.14 -0.55 8.40 8.05 2d3uB1 ASP 387 HA -0.25 0.08 0.49 -0.75 4.63 4.19 2d3uB1 ASP 387 HB2 -0.11 0.06 0.14 -0.04 2.71 2.76 2d3uB1 ASP 387 HB3 -0.15 0.01 0.17 -0.04 2.70 2.69 2d3uB1 PRO 388 HA -1.20 0.15 0.52 -0.51 4.44 3.40 2d3uB1 PRO 388 HB2 -0.60 0.02 0.04 -0.04 2.28 1.69 2d3uB1 PRO 388 HB3 -2.17 -0.00 0.08 -0.04 2.02 -0.11 2d3uB1 PRO 388 HG2 -0.33 0.06 0.01 -0.04 2.03 1.73 2d3uB1 PRO 388 HG3 -0.43 -0.01 0.09 -0.04 2.03 1.64 2d3uB1 PRO 388 HD2 -0.32 0.09 0.19 -0.04 3.68 3.61 2d3uB1 PRO 388 HD3 -0.54 0.18 0.26 -0.04 3.65 3.51 2d3uB1 THR 389 H -0.26 0.09 -0.36 -0.55 8.28 7.20 2d3uB1 THR 389 HA -0.11 0.08 0.27 -0.75 4.39 3.87 2d3uB1 THR 389 HB -0.08 -0.02 0.06 -0.04 4.32 4.24 2d3uB1 THR 389 HG23 0.01 0.03 -0.13 -0.04 1.22 1.09 2d3uB1 THR 390 H -0.11 0.17 -0.10 -0.55 8.28 7.70 2d3uB1 THR 390 HA -0.01 0.05 0.47 -0.75 4.39 4.14 2d3uB1 THR 390 HB -0.03 0.06 0.08 -0.04 4.32 4.38 2d3uB1 THR 390 HG23 -0.05 0.03 -0.00 -0.04 1.22 1.16 2d3uB1 PRO 391 HA 0.03 0.00 0.35 -0.51 4.44 4.31 2d3uB1 PRO 391 HB2 -0.31 0.11 0.04 -0.04 2.28 2.08 2d3uB1 PRO 391 HB3 0.15 -0.01 -0.01 -0.04 2.02 2.11 2d3uB1 PRO 391 HG2 -0.55 0.09 -0.02 -0.04 2.03 1.50 2d3uB1 PRO 391 HG3 -0.07 0.02 -0.03 -0.04 2.03 1.92 2d3uB1 PRO 391 HD2 -0.31 -0.01 -0.32 -0.04 3.68 3.00 2d3uB1 PRO 391 HD3 -0.13 0.08 0.02 -0.04 3.65 3.58 2d3uB1 LEU 392 H -0.11 0.71 -0.22 -0.55 8.37 8.21 2d3uB1 LEU 392 HA 0.08 0.01 0.42 -0.75 4.35 4.11 2d3uB1 LEU 392 HB2 -0.05 0.09 0.01 -0.04 1.64 1.65 2d3uB1 LEU 392 HB3 0.01 0.01 -0.08 -0.04 1.64 1.54 2d3uB1 LEU 392 HG -0.13 0.10 -0.03 -0.04 1.64 1.53 2d3uB1 LEU 392 HD13 -0.07 -0.01 -0.13 -0.04 0.93 0.68 2d3uB1 LEU 392 HD23 0.05 -0.01 -0.11 -0.04 0.89 0.78 2d3uB1 ALA 393 H 0.00 0.58 -0.10 -0.55 8.40 8.33 2d3uB1 ALA 393 HA 0.08 0.05 0.36 -0.75 4.34 4.08 2d3uB1 ALA 393 HB3 0.01 0.04 -0.09 -0.04 1.41 1.33 2d3uB1 ARG 394 H 0.02 0.65 -0.18 -0.55 8.46 8.39 2d3uB1 ARG 394 HA 0.08 0.02 0.49 -0.75 4.34 4.18 2d3uB1 ARG 394 HB2 0.04 0.11 0.08 -0.04 1.90 2.08 2d3uB1 ARG 394 HB3 0.02 -0.13 0.05 -0.04 1.80 1.71 2d3uB1 ARG 394 HG2 -0.20 -0.10 0.06 -0.04 1.67 1.38 2d3uB1 ARG 394 HG3 -0.13 0.22 0.05 -0.04 1.67 1.77 2d3uB1 ARG 394 HD2 -0.09 -0.02 -0.06 -0.04 3.22 3.01 2d3uB1 ARG 394 HD3 -0.13 -0.10 0.04 -0.04 3.22 2.98 2d3uB1 ALA 395 H 0.17 0.45 -0.31 -0.55 8.40 8.16 2d3uB1 ALA 395 HA 0.41 -0.07 0.40 -0.75 4.34 4.33 2d3uB1 ALA 395 HB3 0.40 0.04 0.05 -0.04 1.41 1.86 2d3uB1 ALA 396 H 0.17 0.49 -0.33 -0.55 8.40 8.19 2d3uB1 ALA 396 HA 0.09 0.02 0.41 -0.75 4.34 4.12 2d3uB1 ALA 396 HB3 0.11 0.06 0.05 -0.04 1.41 1.58 2d3uB1 TRP 397 H 0.33 0.37 -0.23 -0.55 7.97 7.89 2d3uB1 TRP 397 HA 0.02 0.08 0.40 -0.75 4.62 4.37 2d3uB1 TRP 397 HB2 -0.00 0.05 0.07 -0.04 3.23 3.31 2d3uB1 TRP 397 HB3 0.02 0.07 0.12 -0.04 3.23 3.40 2d3uB1 TRP 397 HD1 0.02 0.04 -0.29 -0.04 7.22 6.95 2d3uB1 TRP 397 HE1 0.01 -0.02 -0.10 -0.04 10.20 10.04 2d3uB1 TRP 397 HE3 -0.01 0.03 -0.20 -0.04 7.59 7.37 2d3uB1 TRP 397 HZ2 0.01 -0.07 -0.09 -0.04 7.44 7.26 2d3uB1 TRP 397 HZ3 0.03 0.02 -0.57 -0.04 7.13 6.57 2d3uB1 TRP 397 HH2 0.03 -0.03 -0.56 -0.04 7.19 6.59 2d3uB1 GLU 398 H 0.35 0.51 -0.16 -0.55 8.60 8.76 2d3uB1 GLU 398 HA 0.27 0.31 0.53 -0.75 4.29 4.65 2d3uB1 GLU 398 HB2 0.40 0.02 0.14 -0.04 2.09 2.61 2d3uB1 GLU 398 HB3 0.39 -0.06 0.13 -0.04 1.99 2.40 2d3uB1 GLU 398 HG2 0.27 0.01 0.11 -0.04 2.34 2.68 2d3uB1 GLU 398 HG3 0.30 0.05 0.07 -0.04 2.34 2.72 2d3uB1 THR 399 H 0.18 0.30 -0.70 -0.55 8.28 7.50 2d3uB1 THR 399 HA 0.07 0.03 0.46 -0.75 4.39 4.20 2d3uB1 THR 399 HB 0.05 0.24 0.10 -0.04 4.32 4.67 2d3uB1 THR 399 HG23 0.01 -0.04 -0.23 -0.04 1.22 0.92 2d3uB1 ALA 400 H -0.08 0.38 -0.20 -0.55 8.40 7.95 2d3uB1 ALA 400 HA -0.13 0.11 0.87 -0.75 4.34 4.44 2d3uB1 ALA 400 HB3 -0.22 -0.03 -0.11 -0.04 1.41 1.02 2d3uB1 ARG 401 H -0.08 0.33 -0.07 -0.55 8.46 8.09 2d3uB1 ARG 401 HA -0.12 0.10 0.88 -0.75 4.34 4.45 2d3uB1 ARG 401 HB2 0.00 0.07 -0.03 -0.04 1.90 1.91 2d3uB1 ARG 401 HB3 0.13 0.01 -0.12 -0.04 1.80 1.77 2d3uB1 ARG 401 HG2 -0.27 0.01 -0.67 -0.04 1.67 0.71 2d3uB1 ARG 401 HG3 -0.44 -0.03 -0.11 -0.04 1.67 1.05 2d3uB1 ARG 401 HD2 0.05 -0.02 -0.02 -0.04 3.22 3.19 2d3uB1 ARG 401 HD3 -0.04 0.05 0.05 -0.04 3.22 3.24 2d3uB1 HIS 402 H 0.00 0.12 0.09 -0.55 8.41 8.08 2d3uB1 HIS 402 HA 0.13 0.11 0.62 -0.75 4.63 4.74 2d3uB1 HIS 402 HB2 0.05 -0.04 0.12 -0.04 3.26 3.36 2d3uB1 HIS 402 HB3 0.06 0.03 -0.01 -0.04 3.20 3.24 2d3uB1 HIS 402 HD2 0.13 0.02 -0.03 -0.04 6.97 7.04 2d3uB1 HIS 402 HE1 0.03 -0.01 -0.05 -0.04 7.75 7.68 2d3uB1 THR 403 H 0.19 0.16 0.14 -0.55 8.28 8.23 2d3uB1 THR 403 HA 0.09 0.23 0.89 -0.75 4.39 4.85 2d3uB1 THR 403 HB 0.04 -0.06 0.10 -0.04 4.32 4.36 2d3uB1 THR 403 HG23 0.22 0.05 -0.24 -0.04 1.22 1.21 2d3uB1 PRO 404 HA -0.11 0.08 0.41 -0.51 4.44 4.30 2d3uB1 PRO 404 HB2 -0.05 -0.01 0.02 -0.04 2.28 2.20 2d3uB1 PRO 404 HB3 -0.09 0.02 0.05 -0.04 2.02 1.95 2d3uB1 PRO 404 HG2 -0.04 0.04 0.08 -0.04 2.03 2.07 2d3uB1 PRO 404 HG3 -0.06 0.06 0.06 -0.04 2.03 2.05 2d3uB1 PRO 404 HD2 -0.02 0.07 0.20 -0.04 3.68 3.89 2d3uB1 PRO 404 HD3 0.01 0.18 0.23 -0.04 3.65 4.03 2d3uB1 VAL 405 H -0.03 0.14 -0.14 -0.55 8.24 7.66 2d3uB1 VAL 405 HA -0.05 0.22 0.71 -0.75 4.13 4.25 2d3uB1 VAL 405 HB -0.05 -0.01 0.09 -0.04 2.12 2.11 2d3uB1 VAL 405 HG13 -0.06 -0.03 -0.18 -0.04 0.97 0.67 2d3uB1 VAL 405 HG23 -0.04 0.01 -0.15 -0.04 0.95 0.73 2d3uB1 ASN 406 H -0.12 0.72 0.25 -0.55 8.53 8.84 2d3uB1 ASN 406 HA -0.04 0.13 0.68 -0.75 4.76 4.77 2d3uB1 ASN 406 HB2 -0.38 0.14 0.24 -0.04 2.88 2.84 2d3uB1 ASN 406 HB3 -0.81 -0.13 0.13 -0.04 2.79 1.94 2d3uB1 ASN 406 HD21 0.03 -0.00 0.08 -0.04 7.03 7.10 2d3uB1 ASN 406 HD22 -0.09 0.32 0.19 -0.04 7.74 8.13 2d3uB1 SER 407 H -0.03 0.40 0.08 -0.55 8.46 8.36 2d3uB1 SER 407 HA -0.09 0.01 0.36 -0.75 4.49 4.02 2d3uB1 SER 407 HB2 0.02 0.01 0.04 -0.04 3.95 3.98 2d3uB1 SER 407 HB3 -0.02 0.06 0.08 -0.04 3.93 4.01 2d3uB1 TRP 408 H 0.05 0.16 -0.22 -0.55 7.97 7.41 2d3uB1 TRP 408 HA -0.01 0.08 0.33 -0.75 4.62 4.27 2d3uB1 TRP 408 HB2 -0.54 0.05 0.00 -0.04 3.23 2.70 2d3uB1 TRP 408 HB3 -0.47 0.04 0.05 -0.04 3.23 2.80 2d3uB1 TRP 408 HD1 -0.35 -0.00 0.00 -0.04 7.22 6.83 2d3uB1 TRP 408 HE1 -0.13 0.07 -0.01 -0.04 10.20 10.09 2d3uB1 TRP 408 HE3 -0.13 -0.03 -0.38 -0.04 7.59 7.01 2d3uB1 TRP 408 HZ2 -0.04 0.06 -0.03 -0.04 7.44 7.38 2d3uB1 TRP 408 HZ3 0.02 0.01 -0.12 -0.04 7.13 7.00 2d3uB1 TRP 408 HH2 -0.12 0.03 -0.06 -0.04 7.19 6.99 2d3uB1 LEU 409 H -1.24 0.25 -0.36 -0.55 8.37 6.47 2d3uB1 LEU 409 HA -0.54 0.10 0.40 -0.75 4.35 3.55 2d3uB1 LEU 409 HB2 -2.14 0.01 0.01 -0.04 1.64 -0.53 2d3uB1 LEU 409 HB3 -0.84 0.14 0.05 -0.04 1.64 0.95 2d3uB1 LEU 409 HG -0.32 -0.02 -0.29 -0.04 1.64 0.97 2d3uB1 LEU 409 HD13 -0.24 -0.01 -0.07 -0.04 0.93 0.57 2d3uB1 LEU 409 HD23 -0.33 0.01 -0.14 -0.04 0.89 0.38 2d3uB1 GLY 410 H -0.29 0.33 -0.05 -0.55 8.43 7.87 2d3uB1 GLY 410 HA2 -0.13 0.06 0.39 -0.51 4.01 3.82 2d3uB1 GLY 410 HA3 -0.10 0.06 0.30 -0.51 4.01 3.75 2d3uB1 ASN 411 H 0.04 0.64 -0.23 -0.55 8.53 8.42 2d3uB1 ASN 411 HA 0.33 0.03 0.43 -0.75 4.76 4.79 2d3uB1 ASN 411 HB2 0.25 0.10 0.07 -0.04 2.88 3.26 2d3uB1 ASN 411 HB3 0.45 -0.05 -0.06 -0.04 2.79 3.09 2d3uB1 ASN 411 HD21 0.12 -0.05 -0.07 -0.04 7.03 6.99 2d3uB1 ASN 411 HD22 0.18 0.01 -0.16 -0.04 7.74 7.73 2d3uB1 ILE 412 H 0.10 0.44 -0.25 -0.55 8.25 7.99 2d3uB1 ILE 412 HA 0.06 0.03 0.27 -0.75 4.18 3.78 2d3uB1 ILE 412 HB 0.15 0.06 0.10 -0.04 1.89 2.17 2d3uB1 ILE 412 HG12 0.22 0.00 -0.07 -0.04 1.49 1.60 2d3uB1 ILE 412 HG13 0.33 0.12 -0.00 -0.04 1.21 1.62 2d3uB1 ILE 412 HG23 0.19 -0.00 -0.23 -0.04 0.93 0.85 2d3uB1 ILE 412 HD13 0.61 -0.01 -0.26 -0.04 0.88 1.18 2d3uB1 ILE 413 H 0.04 0.41 -0.35 -0.55 8.25 7.81 2d3uB1 ILE 413 HA 0.13 0.03 0.34 -0.75 4.18 3.93 2d3uB1 ILE 413 HB 0.01 0.09 0.13 -0.04 1.89 2.08 2d3uB1 ILE 413 HG12 0.15 -0.06 -0.08 -0.04 1.49 1.46 2d3uB1 ILE 413 HG13 0.05 0.03 -0.04 -0.04 1.21 1.22 2d3uB1 ILE 413 HG23 0.20 -0.01 -0.23 -0.04 0.93 0.85 2d3uB1 ILE 413 HD13 -0.02 -0.03 -0.17 -0.04 0.88 0.62 2d3uB1 MET 414 H 0.02 0.60 -0.02 -0.55 8.47 8.52 2d3uB1 MET 414 HA -0.00 0.06 0.50 -0.75 4.52 4.32 2d3uB1 MET 414 HB2 -0.23 0.02 0.07 -0.04 2.15 1.97 2d3uB1 MET 414 HB3 -0.46 -0.05 0.05 -0.04 2.03 1.53 2d3uB1 MET 414 HG2 -0.05 0.12 0.09 -0.04 2.63 2.75 2d3uB1 MET 414 HG3 -0.08 -0.07 0.03 -0.04 2.56 2.39 2d3uB1 MET 414 HE3 -0.28 -0.01 0.01 -0.04 2.10 1.78 2d3uB1 TYR 415 H 0.03 0.55 -0.35 -0.55 8.29 7.97 2d3uB1 TYR 415 HA -0.10 0.23 0.93 -0.75 4.56 4.86 2d3uB1 TYR 415 HB2 -0.28 0.18 0.09 -0.04 3.06 3.00 2d3uB1 TYR 415 HB3 -0.53 -0.19 0.19 -0.04 2.98 2.41 2d3uB1 TYR 415 HD2 0.20 0.10 -0.05 -0.04 7.15 7.36 2d3uB1 TYR 415 HE2 0.17 -0.01 -0.22 -0.04 6.85 6.75 2d3uB1 ALA 416 H -0.22 0.26 -0.35 -0.55 8.40 7.54 2d3uB1 ALA 416 HA -0.17 -0.01 0.34 -0.75 4.34 3.75 2d3uB1 ALA 416 HB3 -0.25 0.03 0.06 -0.04 1.41 1.22 2d3uB1 PRO 417 HA -0.28 0.26 0.53 -0.51 4.44 4.44 2d3uB1 PRO 417 HB2 -0.22 -0.04 -0.12 -0.04 2.28 1.86 2d3uB1 PRO 417 HB3 -0.30 0.00 0.01 -0.04 2.02 1.70 2d3uB1 PRO 417 HG2 -0.26 -0.01 0.02 -0.04 2.03 1.74 2d3uB1 PRO 417 HG3 -0.48 0.03 0.00 -0.04 2.03 1.54 2d3uB1 PRO 417 HD2 -0.36 0.11 -0.17 -0.04 3.68 3.22 2d3uB1 PRO 417 HD3 -1.15 0.08 0.02 -0.04 3.65 2.57 2d3uB1 THR 418 H -0.32 0.46 -0.43 -0.55 8.28 7.44 2d3uB1 THR 418 HA -0.20 0.07 0.39 -0.75 4.39 3.89 2d3uB1 THR 418 HB -0.67 -0.18 0.11 -0.04 4.32 3.54 2d3uB1 THR 418 HG23 0.06 0.03 0.08 -0.04 1.22 1.34 2d3uB1 LEU 419 H -0.62 0.09 0.14 -0.55 8.37 7.44 2d3uB1 LEU 419 HA -0.59 0.21 0.39 -0.75 4.35 3.60 2d3uB1 LEU 419 HB2 -1.62 0.04 0.10 -0.04 1.64 0.12 2d3uB1 LEU 419 HB3 -0.44 -0.09 0.14 -0.04 1.64 1.20 2d3uB1 LEU 419 HG -0.23 -0.00 -0.23 -0.04 1.64 1.13 2d3uB1 LEU 419 HD13 -0.26 0.02 0.03 -0.04 0.93 0.67 2d3uB1 LEU 419 HD23 -0.16 -0.01 -0.02 -0.04 0.89 0.66 2d3uB1 TRP 420 H -0.18 0.07 -0.06 -0.55 7.97 7.25 2d3uB1 TRP 420 HA -0.26 0.10 0.42 -0.75 4.62 4.13 2d3uB1 TRP 420 HB2 -0.15 0.04 0.00 -0.04 3.23 3.08 2d3uB1 TRP 420 HB3 -0.16 0.01 0.09 -0.04 3.23 3.12 2d3uB1 TRP 420 HD1 -0.15 -0.06 0.09 -0.04 7.22 7.06 2d3uB1 TRP 420 HE1 -0.10 -0.08 0.12 -0.04 10.20 10.10 2d3uB1 TRP 420 HE3 -0.07 -0.03 -0.32 -0.04 7.59 7.13 2d3uB1 TRP 420 HZ2 -0.70 -0.02 -0.02 -0.04 7.44 6.66 2d3uB1 TRP 420 HZ3 -0.02 -0.02 -0.12 -0.04 7.13 6.94 2d3uB1 TRP 420 HH2 -0.44 0.02 -0.07 -0.04 7.19 6.67 2d3uB1 ALA 421 H -1.29 0.12 -0.25 -0.55 8.40 6.43 2d3uB1 ALA 421 HA -0.13 -0.06 0.42 -0.75 4.34 3.81 2d3uB1 ALA 421 HB3 -0.73 0.06 -0.03 -0.04 1.41 0.66 2d3uB1 ARG 422 H -0.40 0.46 -0.23 -0.55 8.46 7.74 2d3uB1 ARG 422 HA -0.08 0.04 0.51 -0.75 4.34 4.06 2d3uB1 ARG 422 HB2 -0.52 -0.01 0.12 -0.04 1.90 1.45 2d3uB1 ARG 422 HB3 -0.44 0.01 0.02 -0.04 1.80 1.35 2d3uB1 ARG 422 HG2 -0.12 -0.04 0.08 -0.04 1.67 1.55 2d3uB1 ARG 422 HG3 -0.28 0.02 0.05 -0.04 1.67 1.42 2d3uB1 ARG 422 HD2 -0.17 0.06 0.02 -0.04 3.22 3.10 2d3uB1 ARG 422 HD3 -0.20 -0.10 -0.19 -0.04 3.22 2.68 2d3uB1 MET 423 H -0.47 0.55 0.00 -0.55 8.47 8.00 2d3uB1 MET 423 HA -0.67 0.08 0.37 -0.75 4.52 3.54 2d3uB1 MET 423 HB2 -0.57 0.01 0.10 -0.04 2.15 1.65 2d3uB1 MET 423 HB3 -0.35 -0.03 0.12 -0.04 2.03 1.73 2d3uB1 MET 423 HG2 -0.36 0.03 -0.27 -0.04 2.63 1.98 2d3uB1 MET 423 HG3 0.03 -0.01 -0.02 -0.04 2.56 2.51 2d3uB1 MET 423 HE3 -0.09 0.01 -0.09 -0.04 2.10 1.89 2d3uB1 ILE 424 H -0.27 0.39 -0.17 -0.55 8.25 7.64 2d3uB1 ILE 424 HA -1.11 0.20 0.89 -0.75 4.18 3.40 2d3uB1 ILE 424 HB -0.24 0.07 0.14 -0.04 1.89 1.83 2d3uB1 ILE 424 HG12 -1.66 0.09 -0.10 -0.04 1.49 -0.22 2d3uB1 ILE 424 HG13 -0.68 -0.14 -0.16 -0.04 1.21 0.20 2d3uB1 ILE 424 HG23 -0.64 0.00 -0.16 -0.04 0.93 0.09 2d3uB1 ILE 424 HD13 -0.18 -0.02 -0.02 -0.04 0.88 0.62 2d3uB1 LEU 425 H 0.03 0.27 0.12 -0.55 8.37 8.24 2d3uB1 LEU 425 HA 0.35 0.00 0.37 -0.75 4.35 4.32 2d3uB1 LEU 425 HB2 0.20 0.19 0.19 -0.04 1.64 2.18 2d3uB1 LEU 425 HB3 0.42 -0.01 -0.00 -0.04 1.64 2.01 2d3uB1 LEU 425 HG 0.30 0.01 -0.01 -0.04 1.64 1.90 2d3uB1 LEU 425 HD13 0.39 0.00 -0.09 -0.04 0.93 1.19 2d3uB1 LEU 425 HD23 0.37 -0.01 -0.08 -0.04 0.89 1.13 2d3uB1 MET 426 H 0.20 0.64 -0.07 -0.55 8.47 8.71 2d3uB1 MET 426 HA 0.56 -0.04 0.35 -0.75 4.52 4.64 2d3uB1 MET 426 HB2 0.25 0.31 0.15 -0.04 2.15 2.83 2d3uB1 MET 426 HB3 0.08 -0.03 -0.06 -0.04 2.03 1.97 2d3uB1 MET 426 HG2 0.22 -0.11 -0.01 -0.04 2.63 2.69 2d3uB1 MET 426 HG3 0.13 0.08 -0.01 -0.04 2.56 2.72 2d3uB1 MET 426 HE3 0.02 -0.00 -0.06 -0.04 2.10 2.02 2d3uB1 THR 427 H 0.46 0.27 -0.40 -0.55 8.28 8.06 2d3uB1 THR 427 HA 0.44 0.00 0.32 -0.75 4.39 4.40 2d3uB1 THR 427 HB 0.53 0.07 0.14 -0.04 4.32 5.02 2d3uB1 THR 427 HG23 0.41 -0.01 -0.14 -0.04 1.22 1.44 2d3uB1 HIS 428 H 0.31 0.70 -0.08 -0.55 8.41 8.79 2d3uB1 HIS 428 HA 0.18 0.01 0.32 -0.75 4.63 4.38 2d3uB1 HIS 428 HB2 0.10 0.06 0.08 -0.04 3.26 3.47 2d3uB1 HIS 428 HB3 -0.16 0.02 0.09 -0.04 3.20 3.11 2d3uB1 HIS 428 HD2 -1.55 -0.03 -0.16 -0.04 6.97 5.19 2d3uB1 HIS 428 HE1 -0.07 0.06 -0.08 -0.04 7.75 7.61 2d3uB1 PHE 429 H 0.17 0.60 -0.10 -0.55 8.34 8.47 2d3uB1 PHE 429 HA -0.46 0.07 0.59 -0.75 4.62 4.06 2d3uB1 PHE 429 HB2 -0.44 0.19 0.08 -0.04 3.15 2.94 2d3uB1 PHE 429 HB3 -1.52 -0.06 -0.03 -0.04 3.06 1.41 2d3uB1 PHE 429 HD2 -0.57 0.12 0.03 -0.04 7.28 6.81 2d3uB1 PHE 429 HE2 -0.10 0.05 -0.12 -0.04 7.38 7.17 2d3uB1 PHE 429 HZ 0.06 0.17 -0.02 -0.04 7.32 7.48 2d3uB1 PHE 430 H 0.43 0.64 -0.12 -0.55 8.34 8.73 2d3uB1 PHE 430 HA 0.13 -0.02 0.47 -0.75 4.62 4.44 2d3uB1 PHE 430 HB2 0.37 0.33 0.13 -0.04 3.15 3.93 2d3uB1 PHE 430 HB3 0.18 -0.05 -0.06 -0.04 3.06 3.09 2d3uB1 PHE 430 HD2 0.29 0.10 0.03 -0.04 7.28 7.66 2d3uB1 PHE 430 HE2 0.23 -0.04 -0.07 -0.04 7.38 7.47 2d3uB1 PHE 430 HZ 0.19 0.12 -0.01 -0.04 7.32 7.58 2d3uB1 SER 431 H 0.12 0.55 -0.26 -0.55 8.46 8.33 2d3uB1 SER 431 HA 0.02 -0.02 0.38 -0.75 4.49 4.12 2d3uB1 SER 431 HB2 0.03 0.05 0.11 -0.04 3.95 4.10 2d3uB1 SER 431 HB3 -0.05 0.22 0.17 -0.04 3.93 4.23 2d3uB1 ILE 432 H -0.21 0.42 -0.23 -0.55 8.25 7.68 2d3uB1 ILE 432 HA -0.12 0.00 0.40 -0.75 4.18 3.71 2d3uB1 ILE 432 HB -0.28 0.09 0.15 -0.04 1.89 1.80 2d3uB1 ILE 432 HG12 -0.29 -0.08 0.01 -0.04 1.49 1.10 2d3uB1 ILE 432 HG13 -0.53 0.21 0.10 -0.04 1.21 0.95 2d3uB1 ILE 432 HG23 -0.09 -0.01 -0.15 -0.04 0.93 0.64 2d3uB1 ILE 432 HD13 -0.73 -0.01 -0.05 -0.04 0.88 0.05 2d3uB1 LEU 433 H -0.10 0.76 -0.07 -0.55 8.37 8.41 2d3uB1 LEU 433 HA -0.00 0.01 0.28 -0.75 4.35 3.88 2d3uB1 LEU 433 HB2 -0.10 0.09 0.11 -0.04 1.64 1.70 2d3uB1 LEU 433 HB3 -0.03 -0.17 -0.19 -0.04 1.64 1.21 2d3uB1 LEU 433 HG -0.17 0.26 0.01 -0.04 1.64 1.71 2d3uB1 LEU 433 HD13 -0.22 -0.02 -0.06 -0.04 0.93 0.59 2d3uB1 LEU 433 HD23 0.09 0.02 -0.07 -0.04 0.89 0.89 2d3uB1 LEU 434 H 0.02 0.71 -0.28 -0.55 8.37 8.28 2d3uB1 LEU 434 HA 0.04 -0.07 0.44 -0.75 4.35 4.01 2d3uB1 LEU 434 HB2 0.03 0.21 0.20 -0.04 1.64 2.03 2d3uB1 LEU 434 HB3 0.02 -0.04 -0.01 -0.04 1.64 1.57 2d3uB1 LEU 434 HG 0.14 0.01 0.01 -0.04 1.64 1.76 2d3uB1 LEU 434 HD13 0.05 0.00 -0.03 -0.04 0.93 0.91 2d3uB1 LEU 434 HD23 0.07 -0.03 -0.07 -0.04 0.89 0.82 2d3uB1 ALA 435 H -0.01 0.56 -0.02 -0.55 8.40 8.38 2d3uB1 ALA 435 HA -0.01 -0.01 0.34 -0.75 4.34 3.91 2d3uB1 ALA 435 HB3 -0.03 0.01 0.10 -0.04 1.41 1.45 2d3uB1 GLN 436 H -0.00 0.44 -0.40 -0.55 8.47 7.97 2d3uB1 GLN 436 HA 0.01 0.10 0.70 -0.75 4.36 4.42 2d3uB1 GLN 436 HB2 0.02 0.01 -0.05 -0.04 2.15 2.10 2d3uB1 GLN 436 HB3 0.03 -0.06 0.06 -0.04 2.02 2.01 2d3uB1 GLN 436 HG2 -0.01 0.13 -0.04 -0.04 2.40 2.44 2d3uB1 GLN 436 HG3 0.03 -0.05 -0.06 -0.04 2.39 2.27 2d3uB1 GLN 436 HE21 -0.00 -0.04 -0.08 -0.04 6.97 6.81 2d3uB1 GLN 436 HE22 -0.02 -0.01 -0.14 -0.04 7.69 7.48 2d3uB1 GLU 437 H 0.02 0.48 -0.36 -0.55 8.60 8.19 2d3uB1 GLU 437 HA 0.03 -0.03 0.43 -0.75 4.29 3.97 2d3uB1 GLU 437 HB2 0.02 0.12 -0.15 -0.04 2.09 2.03 2d3uB1 GLU 437 HB3 0.02 -0.12 0.23 -0.04 1.99 2.08 2d3uB1 GLU 437 HG2 0.02 -0.04 0.08 -0.04 2.34 2.36 2d3uB1 GLU 437 HG3 0.01 0.15 -0.07 -0.04 2.34 2.40 2d3uB1 GLN 438 H 0.03 0.57 0.02 -0.55 8.47 8.54 2d3uB1 GLN 438 HA 0.04 0.14 0.83 -0.75 4.36 4.61 2d3uB1 GLN 438 HB2 0.05 0.01 0.00 -0.04 2.15 2.17 2d3uB1 GLN 438 HB3 0.05 -0.06 0.17 -0.04 2.02 2.13 2d3uB1 GLN 438 HG2 0.03 0.08 -0.11 -0.04 2.40 2.36 2d3uB1 GLN 438 HG3 0.03 0.22 -0.54 -0.04 2.39 2.06 2d3uB1 GLN 438 HE21 -0.02 -0.05 -0.01 -0.04 6.97 6.85 2d3uB1 GLN 438 HE22 0.01 0.02 -0.00 -0.04 7.69 7.67 2d3uB1 LEU 439 H 0.05 0.19 -0.04 -0.55 8.37 8.02 2d3uB1 LEU 439 HA 0.04 0.12 0.42 -0.75 4.35 4.18 2d3uB1 LEU 439 HB2 0.07 0.00 0.05 -0.04 1.64 1.72 2d3uB1 LEU 439 HB3 0.11 -0.04 -0.04 -0.04 1.64 1.63 2d3uB1 LEU 439 HG 0.15 0.02 -0.04 -0.04 1.64 1.73 2d3uB1 LEU 439 HD13 0.05 0.00 -0.30 -0.04 0.93 0.65 2d3uB1 LEU 439 HD23 0.12 0.01 -0.02 -0.04 0.89 0.95 2d3uB1 GLU 440 H 0.05 0.09 -0.23 -0.55 8.60 7.97 2d3uB1 GLU 440 HA 0.06 0.06 0.47 -0.75 4.29 4.12 2d3uB1 GLU 440 HB2 0.04 0.06 -0.08 -0.04 2.09 2.07 2d3uB1 GLU 440 HB3 0.04 -0.01 0.07 -0.04 1.99 2.05 2d3uB1 GLU 440 HG2 0.04 0.04 -0.01 -0.04 2.34 2.36 2d3uB1 GLU 440 HG3 0.05 -0.08 -0.05 -0.04 2.34 2.22 2d3uB1 LYS 441 H 0.05 0.20 -0.49 -0.55 8.42 7.63 2d3uB1 LYS 441 HA 0.04 0.02 0.55 -0.75 4.32 4.17 2d3uB1 LYS 441 HB2 0.03 -0.06 0.07 -0.04 1.87 1.87 2d3uB1 LYS 441 HB3 0.05 0.13 0.11 -0.04 1.79 2.04 2d3uB1 LYS 441 HG2 0.03 0.17 -0.22 -0.04 1.46 1.41 2d3uB1 LYS 441 HG3 0.02 -0.06 0.02 -0.04 1.46 1.40 2d3uB1 LYS 441 HD2 0.01 -0.01 0.01 -0.04 1.69 1.65 2d3uB1 LYS 441 HD3 0.03 0.01 -0.02 -0.04 1.68 1.65 2d3uB1 LYS 441 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.96 2d3uB1 LYS 441 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2d3uB1 ALA 442 H 0.04 0.08 0.17 -0.55 8.40 8.14 2d3uB1 ALA 442 HA 0.04 0.14 0.37 -0.75 4.34 4.15 2d3uB1 ALA 442 HB3 0.05 -0.03 -0.08 -0.04 1.41 1.31 2d3uB1 LEU 443 H 0.01 0.79 0.40 -0.55 8.37 9.03 2d3uB1 LEU 443 HA 0.02 0.17 0.98 -0.75 4.35 4.76 2d3uB1 LEU 443 HB2 -0.10 -0.03 0.08 -0.04 1.64 1.54 2d3uB1 LEU 443 HB3 -0.04 0.00 0.10 -0.04 1.64 1.66 2d3uB1 LEU 443 HG 0.07 0.19 -0.21 -0.04 1.64 1.64 2d3uB1 LEU 443 HD13 0.23 -0.02 -0.00 -0.04 0.93 1.10 2d3uB1 LEU 443 HD23 0.10 0.02 -0.06 -0.04 0.89 0.91 2d3uB1 ASP 444 H -0.01 0.18 0.24 -0.55 8.40 8.26 2d3uB1 ASP 444 HA 0.01 0.40 0.96 -0.75 4.63 5.25 2d3uB1 ASP 444 HB2 -0.01 0.21 0.24 -0.04 2.71 3.11 2d3uB1 ASP 444 HB3 0.03 -0.04 0.07 -0.04 2.70 2.72 2d3uB1 CYS 445 H -0.05 0.59 0.47 -0.55 8.50 8.97 2d3uB1 CYS 445 HA -0.11 -0.07 0.57 -0.75 4.58 4.21 2d3uB1 CYS 445 HB2 -0.19 -0.08 0.07 -0.04 2.97 2.73 2d3uB1 CYS 445 HB3 -0.26 0.08 -0.14 -0.04 2.97 2.61 2d3uB1 GLN 446 H -0.08 0.11 0.10 -0.55 8.47 8.05 2d3uB1 GLN 446 HA 0.01 0.50 1.16 -0.75 4.36 5.27 2d3uB1 GLN 446 HB2 -0.01 -0.09 -0.03 -0.04 2.15 1.98 2d3uB1 GLN 446 HB3 0.02 -0.05 -0.30 -0.04 2.02 1.65 2d3uB1 GLN 446 HG2 -0.00 0.12 -0.38 -0.04 2.40 2.10 2d3uB1 GLN 446 HG3 -0.02 -0.14 -0.29 -0.04 2.39 1.90 2d3uB1 GLN 446 HE21 -0.01 -0.07 -0.05 -0.04 6.97 6.80 2d3uB1 GLN 446 HE22 -0.00 0.06 -0.13 -0.04 7.69 7.57 2d3uB1 ILE 447 H 0.04 0.81 0.15 -0.55 8.25 8.70 2d3uB1 ILE 447 HA -0.16 0.11 0.87 -0.75 4.18 4.24 2d3uB1 ILE 447 HB -0.51 0.09 0.10 -0.04 1.89 1.53 2d3uB1 ILE 447 HG12 -0.44 0.03 -0.19 -0.04 1.49 0.85 2d3uB1 ILE 447 HG13 -0.55 -0.08 -0.38 -0.04 1.21 0.17 2d3uB1 ILE 447 HG23 -0.55 0.01 -0.09 -0.04 0.93 0.26 2d3uB1 ILE 447 HD13 -1.82 0.01 -0.12 -0.04 0.88 -1.09 2d3uB1 TYR 448 H 0.11 0.18 0.08 -0.55 8.29 8.10 2d3uB1 TYR 448 HA 0.09 0.01 0.34 -0.75 4.56 4.25 2d3uB1 TYR 448 HB2 0.03 0.31 -0.01 -0.04 3.06 3.35 2d3uB1 TYR 448 HB3 -0.20 -0.11 0.30 -0.04 2.98 2.93 2d3uB1 TYR 448 HD2 0.25 0.02 0.04 -0.04 7.15 7.42 2d3uB1 TYR 448 HE2 0.25 0.12 -0.07 -0.04 6.85 7.11 2d3uB1 GLY 449 H 0.10 0.09 -0.38 -0.55 8.43 7.70 2d3uB1 GLY 449 HA2 0.06 -0.04 0.23 -0.51 4.01 3.75 2d3uB1 GLY 449 HA3 0.06 -0.06 0.32 -0.51 4.01 3.82 2d3uB1 ALA 450 H 0.17 0.50 -0.49 -0.55 8.40 8.03 2d3uB1 ALA 450 HA -0.01 0.17 0.58 -0.75 4.34 4.32 2d3uB1 ALA 450 HB3 0.05 0.05 -0.03 -0.04 1.41 1.44 2d3uB1 CYS 451 H -0.14 0.65 0.38 -0.55 8.50 8.84 2d3uB1 CYS 451 HA -0.03 0.19 0.86 -0.75 4.58 4.85 2d3uB1 CYS 451 HB2 0.03 -0.01 0.06 -0.04 2.97 3.02 2d3uB1 CYS 451 HB3 0.20 -0.05 0.18 -0.04 2.97 3.26 2d3uB1 TYR 452 H -0.00 0.61 0.45 -0.55 8.29 8.79 2d3uB1 TYR 452 HA -0.38 0.69 1.06 -0.75 4.56 5.17 2d3uB1 TYR 452 HB2 -0.43 -0.05 -0.02 -0.04 3.06 2.52 2d3uB1 TYR 452 HB3 -0.34 -0.04 -0.05 -0.04 2.98 2.51 2d3uB1 TYR 452 HD2 -0.42 -0.02 -0.19 -0.04 7.15 6.48 2d3uB1 TYR 452 HE2 -0.48 0.04 -0.16 -0.04 6.85 6.20 2d3uB1 SER 453 H -0.07 0.11 0.33 -0.55 8.46 8.29 2d3uB1 SER 453 HA 0.05 0.21 0.69 -0.75 4.49 4.69 2d3uB1 SER 453 HB2 0.17 0.02 -0.00 -0.04 3.95 4.09 2d3uB1 SER 453 HB3 0.06 -0.11 0.18 -0.04 3.93 4.02 2d3uB1 ILE 454 H 0.01 0.91 0.32 -0.55 8.25 8.94 2d3uB1 ILE 454 HA 0.08 0.17 1.00 -0.75 4.18 4.67 2d3uB1 ILE 454 HB -0.05 0.05 -0.05 -0.04 1.89 1.80 2d3uB1 ILE 454 HG12 0.16 0.05 -0.20 -0.04 1.49 1.45 2d3uB1 ILE 454 HG13 -0.00 -0.10 -0.75 -0.04 1.21 0.31 2d3uB1 ILE 454 HG23 0.07 -0.02 -0.33 -0.04 0.93 0.61 2d3uB1 ILE 454 HD13 -0.19 0.00 -0.20 -0.04 0.88 0.46 2d3uB1 GLU 455 H 0.08 0.19 0.10 -0.55 8.60 8.42 2d3uB1 GLU 455 HA 0.06 0.31 0.69 -0.75 4.29 4.59 2d3uB1 GLU 455 HB2 0.07 -0.04 0.14 -0.04 2.09 2.22 2d3uB1 GLU 455 HB3 0.07 -0.06 -0.03 -0.04 1.99 1.93 2d3uB1 GLU 455 HG2 0.05 0.11 -0.16 -0.04 2.34 2.31 2d3uB1 GLU 455 HG3 0.06 -0.01 -0.07 -0.04 2.34 2.27 2d3uB1 PRO 456 HA 0.14 0.03 0.33 -0.51 4.44 4.43 2d3uB1 PRO 456 HB2 0.04 0.09 0.08 -0.04 2.28 2.45 2d3uB1 PRO 456 HB3 -0.01 -0.00 0.06 -0.04 2.02 2.03 2d3uB1 PRO 456 HG2 0.14 0.14 0.10 -0.04 2.03 2.36 2d3uB1 PRO 456 HG3 0.11 -0.03 0.07 -0.04 2.03 2.13 2d3uB1 PRO 456 HD2 0.07 0.27 0.12 -0.04 3.68 4.11 2d3uB1 PRO 456 HD3 0.06 0.28 0.38 -0.04 3.65 4.32 2d3uB1 LEU 457 H 0.12 0.24 -0.38 -0.55 8.37 7.80 2d3uB1 LEU 457 HA 0.23 0.10 0.37 -0.75 4.35 4.29 2d3uB1 LEU 457 HB2 0.09 0.03 -0.04 -0.04 1.64 1.67 2d3uB1 LEU 457 HB3 0.10 -0.09 -0.05 -0.04 1.64 1.56 2d3uB1 LEU 457 HG 0.12 0.28 -0.14 -0.04 1.64 1.86 2d3uB1 LEU 457 HD13 0.08 -0.03 -0.15 -0.04 0.93 0.79 2d3uB1 LEU 457 HD23 0.18 -0.03 -0.13 -0.04 0.89 0.88 2d3uB1 ASP 458 H 0.11 0.67 -0.30 -0.55 8.40 8.33 2d3uB1 ASP 458 HA 0.05 0.07 0.65 -0.75 4.63 4.65 2d3uB1 ASP 458 HB2 0.08 0.16 0.08 -0.04 2.71 2.98 2d3uB1 ASP 458 HB3 0.04 -0.07 0.10 -0.04 2.70 2.73 2d3uB1 LEU 459 H 0.17 0.48 -0.39 -0.55 8.37 8.08 2d3uB1 LEU 459 HA 0.13 -0.02 0.27 -0.75 4.35 3.98 2d3uB1 LEU 459 HB2 0.31 0.19 0.11 -0.04 1.64 2.21 2d3uB1 LEU 459 HB3 0.21 -0.01 -0.09 -0.04 1.64 1.71 2d3uB1 LEU 459 HG 0.20 -0.03 0.02 -0.04 1.64 1.80 2d3uB1 LEU 459 HD13 0.46 0.01 -0.01 -0.04 0.93 1.35 2d3uB1 LEU 459 HD23 0.14 -0.01 -0.10 -0.04 0.89 0.88 2d3uB1 PRO 460 HA 0.15 0.10 0.33 -0.51 4.44 4.51 2d3uB1 PRO 460 HB2 -0.20 -0.04 -0.07 -0.04 2.28 1.93 2d3uB1 PRO 460 HB3 -0.41 0.06 -0.06 -0.04 2.02 1.57 2d3uB1 PRO 460 HG2 -0.06 0.03 -0.15 -0.04 2.03 1.81 2d3uB1 PRO 460 HG3 -0.08 0.06 -0.04 -0.04 2.03 1.94 2d3uB1 PRO 460 HD2 0.04 0.17 -0.25 -0.04 3.68 3.61 2d3uB1 PRO 460 HD3 0.12 0.16 -0.02 -0.04 3.65 3.87 2d3uB1 GLN 461 H -0.02 0.22 -0.27 -0.55 8.47 7.85 2d3uB1 GLN 461 HA -0.05 -0.00 0.39 -0.75 4.36 3.94 2d3uB1 GLN 461 HB2 -0.02 0.20 0.12 -0.04 2.15 2.40 2d3uB1 GLN 461 HB3 -0.05 0.04 0.01 -0.04 2.02 1.97 2d3uB1 GLN 461 HG2 -0.06 -0.13 -0.10 -0.04 2.40 2.07 2d3uB1 GLN 461 HG3 -0.07 -0.02 -0.04 -0.04 2.39 2.22 2d3uB1 GLN 461 HE21 0.00 -0.01 -0.05 -0.04 6.97 6.87 2d3uB1 GLN 461 HE22 -0.00 0.04 0.06 -0.04 7.69 7.76 2d3uB1 ILE 462 H 0.01 0.54 -0.08 -0.55 8.25 8.17 2d3uB1 ILE 462 HA -0.14 0.02 0.37 -0.75 4.18 3.67 2d3uB1 ILE 462 HB 0.08 0.09 0.08 -0.04 1.89 2.10 2d3uB1 ILE 462 HG12 -0.15 -0.02 -0.04 -0.04 1.49 1.24 2d3uB1 ILE 462 HG13 -0.02 0.03 -0.02 -0.04 1.21 1.17 2d3uB1 ILE 462 HG23 0.06 -0.00 -0.18 -0.04 0.93 0.77 2d3uB1 ILE 462 HD13 0.17 -0.02 -0.20 -0.04 0.88 0.79 2d3uB1 ILE 463 H 0.11 0.73 -0.16 -0.55 8.25 8.38 2d3uB1 ILE 463 HA 0.15 0.04 0.41 -0.75 4.18 4.03 2d3uB1 ILE 463 HB 0.32 0.05 0.04 -0.04 1.89 2.26 2d3uB1 ILE 463 HG12 0.14 0.04 -0.01 -0.04 1.49 1.62 2d3uB1 ILE 463 HG13 0.15 0.04 0.01 -0.04 1.21 1.38 2d3uB1 ILE 463 HG23 -0.23 -0.00 -0.21 -0.04 0.93 0.45 2d3uB1 ILE 463 HD13 0.18 -0.02 -0.17 -0.04 0.88 0.82 2d3uB1 GLU 464 H 0.14 0.62 -0.15 -0.55 8.60 8.66 2d3uB1 GLU 464 HA 0.00 0.00 0.21 -0.75 4.29 3.75 2d3uB1 GLU 464 HB2 0.19 0.10 0.06 -0.04 2.09 2.39 2d3uB1 GLU 464 HB3 0.03 0.06 0.11 -0.04 1.99 2.15 2d3uB1 GLU 464 HG2 0.04 -0.02 -0.13 -0.04 2.34 2.18 2d3uB1 GLU 464 HG3 0.15 -0.05 -0.08 -0.04 2.34 2.32 2d3uB1 ARG 465 H -0.04 0.67 -0.11 -0.55 8.46 8.42 2d3uB1 ARG 465 HA -0.06 -0.01 0.38 -0.75 4.34 3.89 2d3uB1 ARG 465 HB2 -0.15 0.10 0.15 -0.04 1.90 1.96 2d3uB1 ARG 465 HB3 -0.15 -0.05 -0.02 -0.04 1.80 1.55 2d3uB1 ARG 465 HG2 -0.07 -0.04 0.03 -0.04 1.67 1.56 2d3uB1 ARG 465 HG3 -0.12 0.05 -0.03 -0.04 1.67 1.53 2d3uB1 ARG 465 HD2 -0.06 -0.04 -0.01 -0.04 3.22 3.07 2d3uB1 ARG 465 HD3 -0.07 -0.07 -0.17 -0.04 3.22 2.88 2d3uB1 LEU 466 H -0.12 0.51 -0.13 -0.55 8.37 8.09 2d3uB1 LEU 466 HA -0.18 0.08 0.67 -0.75 4.35 4.16 2d3uB1 LEU 466 HB2 -0.34 0.09 0.11 -0.04 1.64 1.46 2d3uB1 LEU 466 HB3 -0.44 -0.12 0.07 -0.04 1.64 1.11 2d3uB1 LEU 466 HG -0.16 0.16 0.07 -0.04 1.64 1.67 2d3uB1 LEU 466 HD13 0.23 -0.02 -0.06 -0.04 0.93 1.04 2d3uB1 LEU 466 HD23 0.07 -0.02 -0.04 -0.04 0.89 0.85 2d3uB1 HIS 467 H -0.09 0.60 0.02 -0.55 8.41 8.40 2d3uB1 HIS 467 HA -0.09 0.10 1.04 -0.75 4.63 4.94 2d3uB1 HIS 467 HB2 -0.19 0.18 0.09 -0.04 3.26 3.30 2d3uB1 HIS 467 HB3 -0.14 -0.10 0.09 -0.04 3.20 3.01 2d3uB1 HIS 467 HD2 -0.08 -0.01 0.07 -0.04 6.97 6.91 2d3uB1 HIS 467 HE1 -0.12 0.06 0.06 -0.04 7.75 7.72 2d3uB1 GLY 468 H -0.05 0.45 0.10 -0.55 8.43 8.39 2d3uB1 GLY 468 HA2 -0.02 0.11 0.43 -0.51 4.01 4.02 2d3uB1 GLY 468 HA3 -0.03 0.08 0.68 -0.51 4.01 4.24 2d3uB1 LEU 469 H 0.02 0.16 0.13 -0.55 8.37 8.14 2d3uB1 LEU 469 HA 0.12 0.09 0.29 -0.75 4.35 4.08 2d3uB1 LEU 469 HB2 0.07 -0.04 0.08 -0.04 1.64 1.71 2d3uB1 LEU 469 HB3 0.15 0.10 -0.06 -0.04 1.64 1.79 2d3uB1 LEU 469 HG 0.12 -0.06 -0.01 -0.04 1.64 1.64 2d3uB1 LEU 469 HD13 0.12 0.05 -0.15 -0.04 0.93 0.91 2d3uB1 LEU 469 HD23 0.39 0.02 -0.19 -0.04 0.89 1.06 2d3uB1 SER 470 H -0.04 0.11 -0.42 -0.55 8.46 7.56 2d3uB1 SER 470 HA -0.02 0.02 0.32 -0.75 4.49 4.06 2d3uB1 SER 470 HB2 -0.08 -0.03 -0.02 -0.04 3.95 3.79 2d3uB1 SER 470 HB3 -0.04 -0.04 0.03 -0.04 3.93 3.85 2d3uB1 ALA 471 H -0.25 0.53 -0.48 -0.55 8.40 7.65 2d3uB1 ALA 471 HA -0.27 0.00 0.29 -0.75 4.34 3.61 2d3uB1 ALA 471 HB3 -0.52 0.00 -0.13 -0.04 1.41 0.73 2d3uB1 PHE 472 H -0.26 0.42 -0.46 -0.55 8.34 7.49 2d3uB1 PHE 472 HA 0.04 0.21 0.68 -0.75 4.62 4.80 2d3uB1 PHE 472 HB2 0.08 0.05 0.01 -0.04 3.15 3.25 2d3uB1 PHE 472 HB3 0.07 0.13 0.17 -0.04 3.06 3.39 2d3uB1 PHE 472 HD2 0.13 0.11 -0.14 -0.04 7.28 7.33 2d3uB1 PHE 472 HE2 0.03 -0.04 -0.16 -0.04 7.38 7.16 2d3uB1 PHE 472 HZ -0.02 0.09 -0.03 -0.04 7.32 7.33 2d3uB1 SER 473 H 0.02 0.44 -0.27 -0.55 8.46 8.10 2d3uB1 SER 473 HA 0.13 0.22 0.65 -0.75 4.49 4.73 2d3uB1 SER 473 HB2 0.09 -0.04 0.13 -0.04 3.95 4.09 2d3uB1 SER 473 HB3 0.10 0.10 -0.13 -0.04 3.93 3.95 2d3uB1 LEU 474 H -0.06 0.18 -0.02 -0.55 8.37 7.93 2d3uB1 LEU 474 HA -0.20 0.22 0.47 -0.75 4.35 4.09 2d3uB1 LEU 474 HB2 -0.26 0.09 0.06 -0.04 1.64 1.49 2d3uB1 LEU 474 HB3 -0.61 -0.12 -0.05 -0.04 1.64 0.82 2d3uB1 LEU 474 HG -0.23 0.18 -0.08 -0.04 1.64 1.47 2d3uB1 LEU 474 HD13 -0.52 0.02 -0.13 -0.04 0.93 0.26 2d3uB1 LEU 474 HD23 -0.22 -0.05 -0.28 -0.04 0.89 0.29 2d3uB1 HIS 475 H -0.56 0.45 0.40 -0.55 8.41 8.15 2d3uB1 HIS 475 HA -0.26 0.03 0.53 -0.75 4.63 4.17 2d3uB1 HIS 475 HB2 -0.01 -0.17 0.12 -0.04 3.26 3.16 2d3uB1 HIS 475 HB3 -0.02 0.19 -0.22 -0.04 3.20 3.11 2d3uB1 HIS 475 HD2 -0.03 0.36 -0.13 -0.04 6.97 7.12 2d3uB1 HIS 475 HE1 -0.08 -0.06 -0.10 -0.04 7.75 7.47 2d3uB1 SER 476 H 0.12 0.13 0.14 -0.55 8.46 8.31 2d3uB1 SER 476 HA 0.08 0.00 0.40 -0.75 4.49 4.22 2d3uB1 SER 476 HB2 -0.08 0.15 0.08 -0.04 3.95 4.06 2d3uB1 SER 476 HB3 0.01 -0.00 0.17 -0.04 3.93 4.06 2d3uB1 TYR 477 H 0.20 -0.01 -0.00 -0.55 8.29 7.93 2d3uB1 TYR 477 HA 0.02 0.20 0.53 -0.75 4.56 4.55 2d3uB1 TYR 477 HB2 0.03 -0.03 0.05 -0.04 3.06 3.06 2d3uB1 TYR 477 HB3 0.06 -0.09 0.10 -0.04 2.98 3.01 2d3uB1 TYR 477 HD2 0.02 -0.04 -0.03 -0.04 7.15 7.06 2d3uB1 TYR 477 HE2 -0.37 0.13 -0.08 -0.04 6.85 6.50 2d3uB1 SER 478 H 0.22 0.11 0.24 -0.55 8.46 8.47 2d3uB1 SER 478 HA 0.09 0.26 0.54 -0.75 4.49 4.62 2d3uB1 SER 478 HB2 0.06 0.04 0.20 -0.04 3.95 4.21 2d3uB1 SER 478 HB3 0.08 0.17 0.27 -0.04 3.93 4.40 2d3uB1 PRO 479 HA 0.06 0.10 0.44 -0.51 4.44 4.53 2d3uB1 PRO 479 HB2 0.04 0.00 0.09 -0.04 2.28 2.36 2d3uB1 PRO 479 HB3 0.04 0.07 0.10 -0.04 2.02 2.18 2d3uB1 PRO 479 HG2 0.04 0.08 0.11 -0.04 2.03 2.21 2d3uB1 PRO 479 HG3 0.05 0.10 0.10 -0.04 2.03 2.25 2d3uB1 PRO 479 HD2 0.05 0.06 0.25 -0.04 3.68 4.00 2d3uB1 PRO 479 HD3 0.06 0.26 0.26 -0.04 3.65 4.19 2d3uB1 GLY 480 H 0.04 0.15 -0.11 -0.55 8.43 7.96 2d3uB1 GLY 480 HA2 0.02 0.12 0.40 -0.51 4.01 4.05 2d3uB1 GLY 480 HA3 0.02 0.10 0.25 -0.51 4.01 3.87 2d3uB1 GLU 481 H 0.06 0.07 -0.25 -0.55 8.60 7.93 2d3uB1 GLU 481 HA 0.04 0.09 0.41 -0.75 4.29 4.08 2d3uB1 GLU 481 HB2 0.11 0.02 0.10 -0.04 2.09 2.27 2d3uB1 GLU 481 HB3 0.15 0.07 0.13 -0.04 1.99 2.30 2d3uB1 GLU 481 HG2 0.22 0.02 -0.01 -0.04 2.34 2.53 2d3uB1 GLU 481 HG3 0.05 -0.02 -0.19 -0.04 2.34 2.14 2d3uB1 ILE 482 H 0.07 0.68 -0.11 -0.55 8.25 8.33 2d3uB1 ILE 482 HA 0.02 -0.02 0.38 -0.75 4.18 3.81 2d3uB1 ILE 482 HB 0.06 0.08 0.10 -0.04 1.89 2.09 2d3uB1 ILE 482 HG12 0.07 -0.06 -0.00 -0.04 1.49 1.46 2d3uB1 ILE 482 HG13 0.12 0.04 -0.09 -0.04 1.21 1.24 2d3uB1 ILE 482 HG23 0.04 -0.01 -0.12 -0.04 0.93 0.81 2d3uB1 ILE 482 HD13 0.12 -0.01 -0.11 -0.04 0.88 0.83 2d3uB1 ASN 483 H 0.03 0.61 -0.18 -0.55 8.53 8.45 2d3uB1 ASN 483 HA 0.02 0.01 0.40 -0.75 4.76 4.43 2d3uB1 ASN 483 HB2 0.02 0.08 0.16 -0.04 2.88 3.10 2d3uB1 ASN 483 HB3 0.01 -0.04 -0.01 -0.04 2.79 2.72 2d3uB1 ASN 483 HD21 0.02 -0.05 -0.04 -0.04 7.03 6.92 2d3uB1 ASN 483 HD22 0.02 -0.03 -0.05 -0.04 7.74 7.64 2d3uB1 ARG 484 H 0.01 0.49 -0.21 -0.55 8.46 8.20 2d3uB1 ARG 484 HA -0.02 0.03 0.48 -0.75 4.34 4.08 2d3uB1 ARG 484 HB2 -0.02 0.07 0.13 -0.04 1.90 2.04 2d3uB1 ARG 484 HB3 -0.02 0.07 0.17 -0.04 1.80 1.97 2d3uB1 ARG 484 HG2 -0.10 -0.06 -0.10 -0.04 1.67 1.37 2d3uB1 ARG 484 HG3 -0.06 -0.01 0.07 -0.04 1.67 1.64 2d3uB1 ARG 484 HD2 -0.08 -0.07 0.01 -0.04 3.22 3.04 2d3uB1 ARG 484 HD3 -0.04 0.05 -0.02 -0.04 3.22 3.16 2d3uB1 VAL 485 H -0.01 0.62 -0.02 -0.55 8.24 8.28 2d3uB1 VAL 485 HA -0.08 -0.01 0.46 -0.75 4.13 3.75 2d3uB1 VAL 485 HB -0.00 0.10 0.18 -0.04 2.12 2.35 2d3uB1 VAL 485 HG13 -0.00 -0.01 -0.11 -0.04 0.97 0.81 2d3uB1 VAL 485 HG23 0.05 0.00 0.07 -0.04 0.95 1.04 2d3uB1 ALA 486 H 0.00 0.64 -0.07 -0.55 8.40 8.42 2d3uB1 ALA 486 HA 0.02 -0.01 0.38 -0.75 4.34 3.98 2d3uB1 ALA 486 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 2d3uB1 SER 487 H -0.00 0.62 -0.14 -0.55 8.46 8.39 2d3uB1 SER 487 HA 0.01 0.00 0.43 -0.75 4.49 4.18 2d3uB1 SER 487 HB2 -0.01 0.08 0.18 -0.04 3.95 4.15 2d3uB1 SER 487 HB3 -0.00 -0.05 0.04 -0.04 3.93 3.88 2d3uB1 CYS 488 H -0.03 0.55 -0.16 -0.55 8.50 8.32 2d3uB1 CYS 488 HA -0.02 0.01 0.47 -0.75 4.58 4.29 2d3uB1 CYS 488 HB2 -0.10 -0.05 0.15 -0.04 2.97 2.93 2d3uB1 CYS 488 HB3 -0.09 0.18 0.24 -0.04 2.97 3.26 2d3uB1 LEU 489 H -0.01 0.60 -0.04 -0.55 8.37 8.38 2d3uB1 LEU 489 HA 0.02 -0.00 0.43 -0.75 4.35 4.03 2d3uB1 LEU 489 HB2 0.04 0.06 0.11 -0.04 1.64 1.80 2d3uB1 LEU 489 HB3 0.07 0.13 0.04 -0.04 1.64 1.84 2d3uB1 LEU 489 HG 0.01 0.20 -0.04 -0.04 1.64 1.77 2d3uB1 LEU 489 HD13 0.08 0.01 -0.07 -0.04 0.93 0.90 2d3uB1 LEU 489 HD23 -0.01 -0.04 -0.07 -0.04 0.89 0.73 2d3uB1 ARG 490 H 0.03 0.49 -0.18 -0.55 8.46 8.25 2d3uB1 ARG 490 HA 0.04 0.04 0.51 -0.75 4.34 4.19 2d3uB1 ARG 490 HB2 0.03 0.11 0.17 -0.04 1.90 2.17 2d3uB1 ARG 490 HB3 0.05 -0.04 0.02 -0.04 1.80 1.79 2d3uB1 ARG 490 HG2 0.04 -0.04 0.03 -0.04 1.67 1.65 2d3uB1 ARG 490 HG3 0.03 0.18 0.07 -0.04 1.67 1.91 2d3uB1 ARG 490 HD2 0.03 -0.02 0.00 -0.04 3.22 3.20 2d3uB1 ARG 490 HD3 0.03 -0.05 -0.01 -0.04 3.22 3.15 2d3uB1 LYS 491 H 0.04 0.47 -0.12 -0.55 8.42 8.26 2d3uB1 LYS 491 HA 0.10 0.01 0.42 -0.75 4.32 4.09 2d3uB1 LYS 491 HB2 0.04 -0.01 0.15 -0.04 1.87 2.00 2d3uB1 LYS 491 HB3 0.03 0.10 0.23 -0.04 1.79 2.12 2d3uB1 LYS 491 HG2 0.07 0.01 -0.24 -0.04 1.46 1.26 2d3uB1 LYS 491 HG3 0.05 -0.04 0.03 -0.04 1.46 1.46 2d3uB1 LYS 491 HD2 0.03 0.07 -0.01 -0.04 1.69 1.74 2d3uB1 LYS 491 HD3 0.02 -0.04 0.01 -0.04 1.68 1.63 2d3uB1 LYS 491 HE2 0.00 0.04 0.07 -0.04 2.99 3.06 2d3uB1 LYS 491 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 2d3uB1 LEU 492 H 0.04 0.46 -0.12 -0.55 8.37 8.21 2d3uB1 LEU 492 HA 0.12 0.12 0.62 -0.75 4.35 4.46 2d3uB1 LEU 492 HB2 0.01 0.05 0.01 -0.04 1.64 1.67 2d3uB1 LEU 492 HB3 0.02 -0.04 -0.04 -0.04 1.64 1.54 2d3uB1 LEU 492 HG 0.03 0.03 -0.01 -0.04 1.64 1.64 2d3uB1 LEU 492 HD13 0.00 -0.01 -0.12 -0.04 0.93 0.76 2d3uB1 LEU 492 HD23 0.08 0.01 -0.08 -0.04 0.89 0.85 2d3uB1 GLY 493 H -0.09 0.34 -0.30 -0.55 8.43 7.84 2d3uB1 GLY 493 HA2 -0.30 0.09 0.32 -0.51 4.01 3.62 2d3uB1 GLY 493 HA3 -0.90 -0.14 0.56 -0.51 4.01 3.02 2d3uB1 VAL 494 H -0.02 0.51 0.18 -0.55 8.24 8.37 2d3uB1 VAL 494 HA 0.09 0.35 0.77 -0.75 4.13 4.58 2d3uB1 VAL 494 HB 0.09 -0.17 0.15 -0.04 2.12 2.15 2d3uB1 VAL 494 HG13 0.36 0.10 -0.02 -0.04 0.97 1.37 2d3uB1 VAL 494 HG23 0.04 0.01 -0.09 -0.04 0.95 0.87 2d3uB1 PRO 495 HA -0.01 0.01 0.36 -0.51 4.44 4.28 2d3uB1 PRO 495 HB2 -0.55 -0.03 0.01 -0.04 2.28 1.67 2d3uB1 PRO 495 HB3 -0.24 -0.08 0.10 -0.04 2.02 1.77 2d3uB1 PRO 495 HG2 -0.28 0.24 0.09 -0.04 2.03 2.05 2d3uB1 PRO 495 HG3 -0.10 0.00 0.03 -0.04 2.03 1.92 2d3uB1 PRO 495 HD2 0.40 0.09 0.18 -0.04 3.68 4.31 2d3uB1 PRO 495 HD3 0.09 0.23 0.01 -0.04 3.65 3.95 2d3uB1 PRO 496 HA 0.17 0.17 0.49 -0.51 4.44 4.76 2d3uB1 PRO 496 HB2 0.07 -0.10 0.13 -0.04 2.28 2.33 2d3uB1 PRO 496 HB3 0.06 0.11 0.13 -0.04 2.02 2.27 2d3uB1 PRO 496 HG2 -0.01 -0.16 0.02 -0.04 2.03 1.85 2d3uB1 PRO 496 HG3 0.00 0.08 0.07 -0.04 2.03 2.14 2d3uB1 PRO 496 HD2 -0.07 0.10 0.20 -0.04 3.68 3.87 2d3uB1 PRO 496 HD3 0.00 0.21 0.17 -0.04 3.65 3.98 2d3uB1 LEU 497 H 0.16 0.16 0.15 -0.55 8.37 8.29 2d3uB1 LEU 497 HA 0.36 0.13 0.37 -0.75 4.35 4.45 2d3uB1 LEU 497 HB2 0.15 0.04 0.13 -0.04 1.64 1.92 2d3uB1 LEU 497 HB3 0.13 -0.04 0.16 -0.04 1.64 1.85 2d3uB1 LEU 497 HG 0.20 0.00 -0.33 -0.04 1.64 1.48 2d3uB1 LEU 497 HD13 0.25 0.01 0.01 -0.04 0.93 1.17 2d3uB1 LEU 497 HD23 0.13 0.01 -0.01 -0.04 0.89 0.99 2d3uB1 ARG 498 H 0.10 0.10 -0.12 -0.55 8.46 7.99 2d3uB1 ARG 498 HA 0.14 0.09 0.36 -0.75 4.34 4.17 2d3uB1 ARG 498 HB2 0.06 0.05 0.05 -0.04 1.90 2.02 2d3uB1 ARG 498 HB3 0.07 0.01 0.09 -0.04 1.80 1.92 2d3uB1 ARG 498 HG2 0.01 -0.15 -0.02 -0.04 1.67 1.46 2d3uB1 ARG 498 HG3 -0.02 0.06 -0.12 -0.04 1.67 1.54 2d3uB1 ARG 498 HD2 0.02 0.03 0.01 -0.04 3.22 3.24 2d3uB1 ARG 498 HD3 0.03 -0.05 0.02 -0.04 3.22 3.18 2d3uB1 VAL 499 H -0.02 0.18 -0.34 -0.55 8.24 7.52 2d3uB1 VAL 499 HA -0.12 0.03 0.45 -0.75 4.13 3.74 2d3uB1 VAL 499 HB -0.42 0.20 0.05 -0.04 2.12 1.91 2d3uB1 VAL 499 HG13 -0.48 0.01 -0.06 -0.04 0.97 0.40 2d3uB1 VAL 499 HG23 -0.15 -0.03 0.02 -0.04 0.95 0.75 2d3uB1 TRP 500 H -0.02 0.37 -0.11 -0.55 7.97 7.67 2d3uB1 TRP 500 HA 0.17 0.02 0.37 -0.75 4.62 4.43 2d3uB1 TRP 500 HB2 0.19 -0.02 0.09 -0.04 3.23 3.45 2d3uB1 TRP 500 HB3 0.30 0.15 0.02 -0.04 3.23 3.67 2d3uB1 TRP 500 HD1 0.06 -0.10 -0.33 -0.04 7.22 6.81 2d3uB1 TRP 500 HE1 0.02 0.24 -0.06 -0.04 10.20 10.37 2d3uB1 TRP 500 HE3 0.19 -0.03 0.07 -0.04 7.59 7.77 2d3uB1 TRP 500 HZ2 -0.04 0.15 0.13 -0.04 7.44 7.64 2d3uB1 TRP 500 HZ3 0.16 -0.08 -0.05 -0.04 7.13 7.11 2d3uB1 TRP 500 HH2 -0.10 -0.04 -0.04 -0.04 7.19 6.97 2d3uB1 ARG 501 H 0.36 0.71 -0.09 -0.55 8.46 8.89 2d3uB1 ARG 501 HA 0.30 0.05 0.46 -0.75 4.34 4.39 2d3uB1 ARG 501 HB2 0.41 -0.01 0.07 -0.04 1.90 2.32 2d3uB1 ARG 501 HB3 0.23 -0.01 0.14 -0.04 1.80 2.12 2d3uB1 ARG 501 HG2 0.10 -0.06 -0.09 -0.04 1.67 1.57 2d3uB1 ARG 501 HG3 0.02 -0.01 -0.03 -0.04 1.67 1.61 2d3uB1 ARG 501 HD2 0.07 -0.02 0.00 -0.04 3.22 3.23 2d3uB1 ARG 501 HD3 0.13 0.13 0.07 -0.04 3.22 3.51 2d3uB1 HIS 502 H 0.19 0.57 -0.15 -0.55 8.41 8.48 2d3uB1 HIS 502 HA -0.02 -0.02 0.41 -0.75 4.63 4.25 2d3uB1 HIS 502 HB2 -0.02 0.23 0.26 -0.04 3.26 3.69 2d3uB1 HIS 502 HB3 -0.06 0.06 0.18 -0.04 3.20 3.33 2d3uB1 HIS 502 HD2 -0.05 -0.00 -0.09 -0.04 6.97 6.78 2d3uB1 HIS 502 HE1 -0.02 -0.03 0.00 -0.04 7.75 7.66 2d3uB1 ARG 503 H 0.10 0.63 -0.02 -0.55 8.46 8.62 2d3uB1 ARG 503 HA 0.01 -0.03 0.42 -0.75 4.34 3.99 2d3uB1 ARG 503 HB2 0.16 0.13 0.08 -0.04 1.90 2.23 2d3uB1 ARG 503 HB3 0.06 -0.04 0.01 -0.04 1.80 1.78 2d3uB1 ARG 503 HG2 -0.05 -0.08 0.03 -0.04 1.67 1.53 2d3uB1 ARG 503 HG3 -0.08 0.20 0.09 -0.04 1.67 1.84 2d3uB1 ARG 503 HD2 -0.58 0.02 -0.12 -0.04 3.22 2.50 2d3uB1 ARG 503 HD3 -0.11 -0.02 -0.05 -0.04 3.22 3.00 2d3uB1 ALA 504 H 0.08 0.57 -0.29 -0.55 8.40 8.22 2d3uB1 ALA 504 HA -0.36 -0.01 0.49 -0.75 4.34 3.71 2d3uB1 ALA 504 HB3 -0.18 0.04 0.14 -0.04 1.41 1.38 2d3uB1 ARG 505 H -0.18 0.61 -0.10 -0.55 8.46 8.24 2d3uB1 ARG 505 HA -0.23 0.02 0.41 -0.75 4.34 3.78 2d3uB1 ARG 505 HB2 -0.23 0.15 0.20 -0.04 1.90 1.98 2d3uB1 ARG 505 HB3 -0.18 -0.10 0.03 -0.04 1.80 1.50 2d3uB1 ARG 505 HG2 -0.19 -0.06 -0.09 -0.04 1.67 1.29 2d3uB1 ARG 505 HG3 -0.18 0.30 0.09 -0.04 1.67 1.85 2d3uB1 ARG 505 HD2 -0.16 -0.05 -0.01 -0.04 3.22 2.96 2d3uB1 ARG 505 HD3 -0.14 -0.11 0.01 -0.04 3.22 2.94 2d3uB1 SER 506 H -0.16 0.47 -0.15 -0.55 8.46 8.07 2d3uB1 SER 506 HA -0.11 -0.01 0.41 -0.75 4.49 4.02 2d3uB1 SER 506 HB2 -0.08 -0.02 0.09 -0.04 3.95 3.89 2d3uB1 SER 506 HB3 -0.08 0.13 0.18 -0.04 3.93 4.12 2d3uB1 VAL 507 H -0.20 0.72 -0.07 -0.55 8.24 8.14 2d3uB1 VAL 507 HA -0.11 -0.03 0.39 -0.75 4.13 3.63 2d3uB1 VAL 507 HB -0.59 0.10 0.20 -0.04 2.12 1.79 2d3uB1 VAL 507 HG13 -0.34 -0.02 -0.22 -0.04 0.97 0.35 2d3uB1 VAL 507 HG23 -0.07 0.06 0.06 -0.04 0.95 0.96 2d3uB1 ARG 508 H -0.38 0.80 -0.17 -0.55 8.46 8.16 2d3uB1 ARG 508 HA -0.10 -0.05 0.42 -0.75 4.34 3.85 2d3uB1 ARG 508 HB2 -0.20 0.08 0.11 -0.04 1.90 1.84 2d3uB1 ARG 508 HB3 -0.18 0.10 0.18 -0.04 1.80 1.85 2d3uB1 ARG 508 HG2 -0.07 -0.08 -0.30 -0.04 1.67 1.17 2d3uB1 ARG 508 HG3 -0.01 -0.04 -0.14 -0.04 1.67 1.43 2d3uB1 ARG 508 HD2 -0.08 0.10 -0.17 -0.04 3.22 3.03 2d3uB1 ARG 508 HD3 -0.14 -0.04 -0.08 -0.04 3.22 2.92 2d3uB1 ALA 509 H -0.12 0.66 -0.09 -0.55 8.40 8.29 2d3uB1 ALA 509 HA -0.06 -0.04 0.37 -0.75 4.34 3.86 2d3uB1 ALA 509 HB3 -0.07 0.02 0.11 -0.04 1.41 1.43 2d3uB1 ARG 510 H -0.06 0.62 -0.20 -0.55 8.46 8.27 2d3uB1 ARG 510 HA -0.02 -0.02 0.40 -0.75 4.34 3.96 2d3uB1 ARG 510 HB2 -0.04 0.18 0.18 -0.04 1.90 2.18 2d3uB1 ARG 510 HB3 0.00 -0.05 -0.04 -0.04 1.80 1.67 2d3uB1 ARG 510 HG2 -0.01 -0.04 -0.01 -0.04 1.67 1.58 2d3uB1 ARG 510 HG3 -0.02 -0.06 0.02 -0.04 1.67 1.57 2d3uB1 ARG 510 HD2 -0.03 -0.08 -0.03 -0.04 3.22 3.04 2d3uB1 ARG 510 HD3 -0.05 0.41 -0.02 -0.04 3.22 3.52 2d3uB1 LEU 511 H -0.01 0.64 -0.11 -0.55 8.37 8.34 2d3uB1 LEU 511 HA 0.06 -0.05 0.33 -0.75 4.35 3.94 2d3uB1 LEU 511 HB2 0.04 0.09 0.18 -0.04 1.64 1.91 2d3uB1 LEU 511 HB3 0.09 0.28 0.01 -0.04 1.64 1.97 2d3uB1 LEU 511 HG 0.09 0.20 0.03 -0.04 1.64 1.92 2d3uB1 LEU 511 HD13 0.17 -0.03 -0.16 -0.04 0.93 0.86 2d3uB1 LEU 511 HD23 0.25 -0.04 -0.00 -0.04 0.89 1.06 2d3uB1 LEU 512 H -0.00 0.67 -0.16 -0.55 8.37 8.33 2d3uB1 LEU 512 HA 0.01 -0.09 0.42 -0.75 4.35 3.94 2d3uB1 LEU 512 HB2 -0.02 0.16 0.15 -0.04 1.64 1.89 2d3uB1 LEU 512 HB3 -0.01 -0.08 -0.01 -0.04 1.64 1.50 2d3uB1 LEU 512 HG -0.01 0.20 0.00 -0.04 1.64 1.78 2d3uB1 LEU 512 HD13 -0.04 -0.02 -0.11 -0.04 0.93 0.72 2d3uB1 LEU 512 HD23 -0.01 -0.04 0.01 -0.04 0.89 0.82 2d3uB1 SER 513 H -0.00 0.58 -0.17 -0.55 8.46 8.32 2d3uB1 SER 513 HA -0.00 -0.03 0.38 -0.75 4.49 4.08 2d3uB1 SER 513 HB2 -0.00 0.19 0.13 -0.04 3.95 4.23 2d3uB1 SER 513 HB3 -0.00 -0.09 0.06 -0.04 3.93 3.86 2d3uB1 GLN 514 H 0.02 0.35 -0.54 -0.55 8.47 7.76 2d3uB1 GLN 514 HA 0.02 0.05 0.57 -0.75 4.36 4.24 2d3uB1 GLN 514 HB2 0.05 0.11 0.07 -0.04 2.15 2.34 2d3uB1 GLN 514 HB3 0.04 -0.13 0.10 -0.04 2.02 1.99 2d3uB1 GLN 514 HG2 0.03 -0.04 -0.05 -0.04 2.40 2.30 2d3uB1 GLN 514 HG3 0.04 0.30 0.03 -0.04 2.39 2.72 2d3uB1 GLN 514 HE21 0.04 -0.03 0.00 -0.04 6.97 6.95 2d3uB1 GLN 514 HE22 0.03 0.04 -0.05 -0.04 7.69 7.68 2d3uB1 GLY 515 H 0.02 0.47 -0.32 -0.55 8.43 8.06 2d3uB1 GLY 515 HA2 0.02 0.06 0.35 -0.51 4.01 3.93 2d3uB1 GLY 515 HA3 0.02 0.03 0.37 -0.51 4.01 3.92 2d3uB1 GLY 516 H 0.02 0.12 0.17 -0.55 8.43 8.19 2d3uB1 GLY 516 HA2 0.02 0.05 0.36 -0.51 4.01 3.93 2d3uB1 GLY 516 HA3 0.03 0.06 0.42 -0.51 4.01 4.01 2d3uB1 ARG 517 H 0.03 0.17 0.20 -0.55 8.46 8.31 2d3uB1 ARG 517 HA 0.02 0.03 0.45 -0.75 4.34 4.10 2d3uB1 ARG 517 HB2 0.06 0.00 0.11 -0.04 1.90 2.03 2d3uB1 ARG 517 HB3 0.06 0.20 0.07 -0.04 1.80 2.08 2d3uB1 ARG 517 HG2 0.03 0.05 -0.01 -0.04 1.67 1.70 2d3uB1 ARG 517 HG3 0.02 -0.07 0.06 -0.04 1.67 1.64 2d3uB1 ARG 517 HD2 0.03 0.02 0.02 -0.04 3.22 3.24 2d3uB1 ARG 517 HD3 0.03 -0.03 0.10 -0.04 3.22 3.28 2d3uB1 ALA 518 H 0.07 0.22 -0.08 -0.55 8.40 8.06 2d3uB1 ALA 518 HA 0.14 0.01 0.39 -0.75 4.34 4.12 2d3uB1 ALA 518 HB3 0.09 0.05 0.05 -0.04 1.41 1.56 2d3uB1 ALA 519 H 0.05 0.40 -0.66 -0.55 8.40 7.64 2d3uB1 ALA 519 HA 0.04 0.06 0.12 -0.75 4.34 3.80 2d3uB1 ALA 519 HB3 0.03 0.04 -0.02 -0.04 1.41 1.42 2d3uB1 THR 520 H 0.04 0.32 -0.23 -0.55 8.28 7.86 2d3uB1 THR 520 HA 0.13 0.00 0.37 -0.75 4.39 4.14 2d3uB1 THR 520 HB -0.01 0.20 0.18 -0.04 4.32 4.65 2d3uB1 THR 520 HG23 -0.22 -0.03 -0.07 -0.04 1.22 0.86 2d3uB1 CYS 521 H 0.04 0.64 -0.15 -0.55 8.50 8.49 2d3uB1 CYS 521 HA -0.08 -0.07 0.35 -0.75 4.58 4.03 2d3uB1 CYS 521 HB2 0.10 0.18 0.18 -0.04 2.97 3.39 2d3uB1 CYS 521 HB3 -0.16 -0.02 -0.03 -0.04 2.97 2.72 2d3uB1 GLY 522 H 0.06 0.50 -0.27 -0.55 8.43 8.17 2d3uB1 GLY 522 HA2 0.27 0.00 0.34 -0.51 4.01 4.11 2d3uB1 GLY 522 HA3 0.06 0.08 0.29 -0.51 4.01 3.93 2d3uB1 LYS 523 H 0.03 0.59 -0.14 -0.55 8.42 8.35 2d3uB1 LYS 523 HA -0.10 0.00 0.38 -0.75 4.32 3.86 2d3uB1 LYS 523 HB2 -0.02 0.04 0.11 -0.04 1.87 1.95 2d3uB1 LYS 523 HB3 0.08 0.06 0.19 -0.04 1.79 2.08 2d3uB1 LYS 523 HG2 -0.57 -0.01 -0.13 -0.04 1.46 0.70 2d3uB1 LYS 523 HG3 -0.20 -0.04 0.03 -0.04 1.46 1.21 2d3uB1 LYS 523 HD2 -0.03 0.02 -0.01 -0.04 1.69 1.62 2d3uB1 LYS 523 HD3 0.08 0.00 -0.01 -0.04 1.68 1.70 2d3uB1 LYS 523 HE2 -0.13 -0.06 0.03 -0.04 2.99 2.79 2d3uB1 LYS 523 HE3 -0.03 0.01 0.01 -0.04 2.99 2.94 2d3uB1 TYR 524 H 0.09 0.61 -0.04 -0.55 8.29 8.40 2d3uB1 TYR 524 HA -0.31 0.14 0.69 -0.75 4.56 4.32 2d3uB1 TYR 524 HB2 -0.61 0.00 0.08 -0.04 3.06 2.49 2d3uB1 TYR 524 HB3 -1.84 0.00 -0.05 -0.04 2.98 1.05 2d3uB1 TYR 524 HD2 -0.47 0.17 0.03 -0.04 7.15 6.83 2d3uB1 TYR 524 HE2 -0.06 0.06 -0.06 -0.04 6.85 6.74 2d3uB1 LEU 525 H -0.21 0.39 0.08 -0.55 8.37 8.07 2d3uB1 LEU 525 HA -0.07 0.05 0.35 -0.75 4.35 3.93 2d3uB1 LEU 525 HB2 -0.94 0.18 0.07 -0.04 1.64 0.90 2d3uB1 LEU 525 HB3 -0.90 -0.05 0.02 -0.04 1.64 0.67 2d3uB1 LEU 525 HG -0.25 -0.01 0.15 -0.04 1.64 1.49 2d3uB1 LEU 525 HD13 -0.57 -0.02 -0.03 -0.04 0.93 0.26 2d3uB1 LEU 525 HD23 0.03 -0.03 -0.11 -0.04 0.89 0.75 2d3uB1 PHE 526 H -0.14 0.33 -0.40 -0.55 8.34 7.57 2d3uB1 PHE 526 HA -0.52 0.20 0.93 -0.75 4.62 4.48 2d3uB1 PHE 526 HB2 -0.24 0.18 0.08 -0.04 3.15 3.12 2d3uB1 PHE 526 HB3 -0.51 -0.09 0.10 -0.04 3.06 2.52 2d3uB1 PHE 526 HD2 -0.08 0.03 -0.05 -0.04 7.28 7.14 2d3uB1 PHE 526 HE2 -0.05 -0.04 -0.24 -0.04 7.38 7.01 2d3uB1 PHE 526 HZ 0.03 0.11 -0.32 -0.04 7.32 7.09 2d3uB1 ASN 527 H -0.05 0.42 -0.23 -0.55 8.53 8.11 2d3uB1 ASN 527 HA -0.11 -0.02 0.40 -0.75 4.76 4.27 2d3uB1 ASN 527 HB2 -0.11 0.25 0.27 -0.04 2.88 3.25 2d3uB1 ASN 527 HB3 0.03 0.17 0.10 -0.04 2.79 3.05 2d3uB1 ASN 527 HD21 -0.06 0.00 0.05 -0.04 7.03 6.98 2d3uB1 ASN 527 HD22 -0.04 0.14 -0.00 -0.04 7.74 7.80 2d3uB1 TRP 528 H 0.11 0.15 -0.40 -0.55 7.97 7.29 2d3uB1 TRP 528 HA 0.04 0.10 0.34 -0.75 4.62 4.34 2d3uB1 TRP 528 HB2 0.08 -0.06 0.00 -0.04 3.23 3.22 2d3uB1 TRP 528 HB3 0.07 0.09 -0.00 -0.04 3.23 3.34 2d3uB1 TRP 528 HD1 0.02 0.12 -0.01 -0.04 7.22 7.31 2d3uB1 TRP 528 HE1 0.02 0.19 0.06 -0.04 10.20 10.43 2d3uB1 TRP 528 HE3 0.11 -0.01 -0.39 -0.04 7.59 7.26 2d3uB1 TRP 528 HZ2 0.35 0.11 -0.00 -0.04 7.44 7.85 2d3uB1 TRP 528 HZ3 0.16 -0.09 -0.10 -0.04 7.13 7.06 2d3uB1 TRP 528 HH2 0.27 0.04 -0.20 -0.04 7.19 7.26 2d3uB1 ALA 529 H -0.74 0.46 -0.46 -0.55 8.40 7.11 2d3uB1 ALA 529 HA -0.15 0.07 0.62 -0.75 4.34 4.12 2d3uB1 ALA 529 HB3 -0.97 0.03 0.03 -0.04 1.41 0.45 2d3uB1 VAL 530 H -0.15 0.30 -0.21 -0.55 8.24 7.63 2d3uB1 VAL 530 HA -0.09 0.09 0.69 -0.75 4.13 4.06 2d3uB1 VAL 530 HB -0.07 -0.15 -0.02 -0.04 2.12 1.84 2d3uB1 VAL 530 HG13 -0.13 0.02 -0.07 -0.04 0.97 0.75 2d3uB1 VAL 530 HG23 -0.07 0.08 -0.28 -0.04 0.95 0.63 2d3uB1 LYS 531 H -0.04 0.05 0.11 -0.55 8.42 7.98 2d3uB1 LYS 531 HA -0.01 0.16 0.54 -0.75 4.32 4.26 2d3uB1 LYS 531 HB2 -0.02 -0.08 0.15 -0.04 1.87 1.88 2d3uB1 LYS 531 HB3 -0.01 0.00 -0.01 -0.04 1.79 1.72 2d3uB1 LYS 531 HG2 -0.00 0.05 0.01 -0.04 1.46 1.48 2d3uB1 LYS 531 HG3 -0.02 0.00 0.04 -0.04 1.46 1.45 2d3uB1 LYS 531 HD2 -0.00 -0.00 0.00 -0.04 1.69 1.65 2d3uB1 LYS 531 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.63 2d3uB1 LYS 531 HE2 -0.02 0.00 0.03 -0.04 2.99 2.96 2d3uB1 LYS 531 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.94 2d3uB1 THR 532 H -0.04 0.03 -0.01 -0.55 8.28 7.72 2d3uB1 THR 532 HA -0.03 0.15 0.71 -0.75 4.39 4.47 2d3uB1 THR 532 HB -0.04 -0.03 0.17 -0.04 4.32 4.38 2d3uB1 THR 532 HG23 -0.03 0.03 -0.05 -0.04 1.22 1.13 2d3uB1 LYS 533 H -0.03 0.23 0.01 -0.55 8.42 8.07 2d3uB1 LYS 533 HA -0.05 0.05 0.31 -0.75 4.32 3.88 2d3uB1 LYS 533 HB2 -0.03 -0.04 -0.01 -0.04 1.87 1.75 2d3uB1 LYS 533 HB3 -0.03 0.05 0.05 -0.04 1.79 1.82 2d3uB1 LYS 533 HG2 -0.02 0.01 0.08 -0.04 1.46 1.48 2d3uB1 LYS 533 HG3 -0.02 -0.04 0.02 -0.04 1.46 1.38 2d3uB1 LYS 533 HD2 0.02 0.00 -0.05 -0.04 1.69 1.62 2d3uB1 LYS 533 HD3 -0.01 -0.01 -0.13 -0.04 1.68 1.49 2d3uB1 LYS 533 HE2 0.00 0.03 0.05 -0.04 2.99 3.02 2d3uB1 LYS 533 HE3 0.00 -0.12 0.01 -0.04 2.99 2.83 2d3uB1 LEU 534 H -0.09 0.12 0.15 -0.55 8.37 8.01 2d3uB1 LEU 534 HA -0.07 0.16 0.65 -0.75 4.35 4.34 2d3uB1 LEU 534 HB2 -0.14 0.11 0.15 -0.04 1.64 1.71 2d3uB1 LEU 534 HB3 -0.16 -0.16 0.07 -0.04 1.64 1.35 2d3uB1 LEU 534 HG -0.07 -0.05 0.08 -0.04 1.64 1.55 2d3uB1 LEU 534 HD13 -0.07 0.04 -0.06 -0.04 0.93 0.80 2d3uB1 LEU 534 HD23 -0.10 -0.00 0.03 -0.04 0.89 0.77 2d3uB1 LYS 535 H -0.08 0.07 0.11 -0.55 8.42 7.97 2d3uB1 LYS 535 HA -0.04 0.10 0.31 -0.75 4.32 3.93 2d3uB1 LYS 535 HB2 -0.02 0.02 -0.03 -0.04 1.87 1.79 2d3uB1 LYS 535 HB3 -0.04 0.01 0.11 -0.04 1.79 1.84 2d3uB1 LYS 535 HG2 -0.10 -0.05 0.13 -0.04 1.46 1.40 2d3uB1 LYS 535 HG3 -0.06 -0.09 0.04 -0.04 1.46 1.30 2d3uB1 LYS 535 HD2 -0.03 0.02 0.04 -0.04 1.69 1.68 2d3uB1 LYS 535 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 2d3uB1 LYS 535 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 2d3uB1 LYS 535 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.96 2d3uB1 LEU 536 H -0.20 -0.01 -0.12 -0.55 8.37 7.49 2d3uB1 LEU 536 HA -0.41 -0.00 0.30 -0.75 4.35 3.48 2d3uB1 LEU 536 HB2 -0.07 0.20 -0.36 -0.04 1.64 1.37 2d3uB1 LEU 536 HB3 0.02 -0.04 0.17 -0.04 1.64 1.75 2d3uB1 LEU 536 HG -0.57 -0.05 -0.02 -0.04 1.64 0.97 2d3uB1 LEU 536 HD13 -0.36 0.04 -0.13 -0.04 0.93 0.45 2d3uB1 LEU 536 HD23 0.03 0.02 -0.03 -0.04 0.89 0.86 2d3uB1 THR 537 H 0.05 -0.00 0.01 -0.55 8.28 7.79 2d3uB1 THR 537 HA 0.08 0.17 0.67 -0.75 4.39 4.55 2d3uB1 THR 537 HB 0.05 0.00 0.09 -0.04 4.32 4.43 2d3uB1 THR 537 HG23 0.02 -0.03 -0.14 -0.04 1.22 1.03 2d3uB1 PRO 538 HA 0.09 0.05 0.32 -0.51 4.44 4.39 2d3uB1 PRO 538 HB2 0.03 0.00 -0.04 -0.04 2.28 2.23 2d3uB1 PRO 538 HB3 0.03 0.02 0.11 -0.04 2.02 2.14 2d3uB1 PRO 538 HG2 0.03 0.04 0.06 -0.04 2.03 2.12 2d3uB1 PRO 538 HG3 0.05 0.04 0.07 -0.04 2.03 2.15 2d3uB1 PRO 538 HD2 0.05 0.08 0.14 -0.04 3.68 3.91 2d3uB1 PRO 538 HD3 0.06 0.16 0.18 -0.04 3.65 4.02 2d3uB1 ILE 539 H -0.01 0.20 0.14 -0.55 8.25 8.04 2d3uB1 ILE 539 HA -0.02 0.23 0.84 -0.75 4.18 4.47 2d3uB1 ILE 539 HB -0.12 -0.04 0.01 -0.04 1.89 1.69 2d3uB1 ILE 539 HG12 -0.32 0.10 -0.13 -0.04 1.49 1.09 2d3uB1 ILE 539 HG13 -0.21 -0.01 -0.54 -0.04 1.21 0.42 2d3uB1 ILE 539 HG23 -0.13 -0.05 -0.15 -0.04 0.93 0.57 2d3uB1 ILE 539 HD13 -1.01 -0.00 -0.17 -0.04 0.88 -0.34 2d3uB1 PRO 540 HA -0.01 0.13 0.40 -0.51 4.44 4.44 2d3uB1 PRO 540 HB2 -0.01 -0.21 0.23 -0.04 2.28 2.25 2d3uB1 PRO 540 HB3 -0.01 0.09 0.10 -0.04 2.02 2.16 2d3uB1 PRO 540 HG2 -0.00 0.07 0.07 -0.04 2.03 2.13 2d3uB1 PRO 540 HG3 0.00 0.08 0.03 -0.04 2.03 2.10 2d3uB1 PRO 540 HD2 -0.02 0.10 0.17 -0.04 3.68 3.89 2d3uB1 PRO 540 HD3 -0.00 0.25 0.12 -0.04 3.65 3.98 2d3uB1 ALA 541 H -0.02 0.16 0.08 -0.55 8.40 8.07 2d3uB1 ALA 541 HA -0.02 0.06 0.29 -0.75 4.34 3.92 2d3uB1 ALA 541 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 2d3uB1 ALA 542 H -0.04 0.09 -0.95 -0.55 8.40 6.95 2d3uB1 ALA 542 HA -0.05 -0.04 0.35 -0.75 4.34 3.84 2d3uB1 ALA 542 HB3 -0.05 0.05 0.08 -0.04 1.41 1.45 2d3uB1 SER 543 H -0.04 0.48 -0.02 -0.55 8.46 8.34 2d3uB1 SER 543 HA -0.05 0.11 0.46 -0.75 4.49 4.25 2d3uB1 SER 543 HB2 -0.03 -0.00 0.11 -0.04 3.95 3.99 2d3uB1 SER 543 HB3 -0.03 -0.01 0.11 -0.04 3.93 3.96 2d3uB1 GLN 544 H -0.04 0.47 -0.44 -0.55 8.47 7.92 2d3uB1 GLN 544 HA -0.03 0.16 0.71 -0.75 4.36 4.45 2d3uB1 GLN 544 HB2 -0.02 -0.04 0.11 -0.04 2.15 2.17 2d3uB1 GLN 544 HB3 -0.02 -0.09 0.01 -0.04 2.02 1.88 2d3uB1 GLN 544 HG2 -0.02 0.48 0.16 -0.04 2.40 2.97 2d3uB1 GLN 544 HG3 -0.02 -0.02 -0.24 -0.04 2.39 2.07 2d3uB1 GLN 544 HE21 -0.00 -0.04 -0.00 -0.04 6.97 6.89 2d3uB1 GLN 544 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.64 2d3uB1 LEU 545 H -0.07 0.34 -0.16 -0.55 8.37 7.93 2d3uB1 LEU 545 HA -0.05 0.02 0.48 -0.75 4.35 4.05 2d3uB1 LEU 545 HB2 -0.16 0.09 0.09 -0.04 1.64 1.62 2d3uB1 LEU 545 HB3 -0.16 -0.04 -0.07 -0.04 1.64 1.33 2d3uB1 LEU 545 HG -0.06 0.03 0.04 -0.04 1.64 1.62 2d3uB1 LEU 545 HD13 -0.10 0.03 -0.04 -0.04 0.93 0.77 2d3uB1 LEU 545 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.79 2d3uB1 ASP 546 H -0.04 0.15 0.12 -0.55 8.40 8.08 2d3uB1 ASP 546 HA -0.07 0.16 0.72 -0.75 4.63 4.68 2d3uB1 ASP 546 HB2 -0.01 0.06 0.12 -0.04 2.71 2.84 2d3uB1 ASP 546 HB3 0.02 -0.01 0.25 -0.04 2.70 2.93 2d3uB1 LEU 547 H -0.22 0.37 -0.02 -0.55 8.37 7.96 2d3uB1 LEU 547 HA -0.82 0.16 0.52 -0.75 4.35 3.46 2d3uB1 LEU 547 HB2 -0.38 0.07 0.02 -0.04 1.64 1.32 2d3uB1 LEU 547 HB3 -0.65 -0.05 0.12 -0.04 1.64 1.02 2d3uB1 LEU 547 HG -1.88 -0.01 -0.06 -0.04 1.64 -0.35 2d3uB1 LEU 547 HD13 -0.52 0.04 -0.38 -0.04 0.93 0.03 2d3uB1 LEU 547 HD23 -0.43 0.02 -0.05 -0.04 0.89 0.39 2d3uB1 SER 548 H -0.05 0.08 -0.51 -0.55 8.46 7.44 2d3uB1 SER 548 HA 0.02 0.04 0.51 -0.75 4.49 4.31 2d3uB1 SER 548 HB2 0.03 0.04 -0.01 -0.04 3.95 3.97 2d3uB1 SER 548 HB3 -0.00 -0.01 0.04 -0.04 3.93 3.92 2d3uB1 GLY 549 H 0.09 0.13 0.16 -0.55 8.43 8.27 2d3uB1 GLY 549 HA2 0.08 0.02 0.22 -0.51 4.01 3.82 2d3uB1 GLY 549 HA3 0.04 0.22 0.75 -0.51 4.01 4.52 2d3uB1 TRP 550 H 0.22 0.30 -0.06 -0.55 7.97 7.88 2d3uB1 TRP 550 HA -0.28 0.11 0.42 -0.75 4.62 4.11 2d3uB1 TRP 550 HB2 -0.40 0.15 0.14 -0.04 3.23 3.08 2d3uB1 TRP 550 HB3 -1.41 -0.01 -0.10 -0.04 3.23 1.67 2d3uB1 TRP 550 HD1 -0.09 0.01 -0.40 -0.04 7.22 6.70 2d3uB1 TRP 550 HE1 -0.05 0.01 -0.13 -0.04 10.20 9.99 2d3uB1 TRP 550 HE3 -0.64 0.02 -0.08 -0.04 7.59 6.84 2d3uB1 TRP 550 HZ2 -0.15 -0.03 -0.10 -0.04 7.44 7.12 2d3uB1 TRP 550 HZ3 -0.18 0.00 -0.10 -0.04 7.13 6.81 2d3uB1 TRP 550 HH2 -0.16 -0.04 -0.11 -0.04 7.19 6.83 2d3uB1 PHE 551 H 0.14 0.06 -0.13 -0.55 8.34 7.85 2d3uB1 PHE 551 HA 0.28 0.23 0.72 -0.75 4.62 5.10 2d3uB1 PHE 551 HB2 0.12 -0.03 -0.03 -0.04 3.15 3.17 2d3uB1 PHE 551 HB3 0.22 0.13 -0.51 -0.04 3.06 2.86 2d3uB1 PHE 551 HD2 -0.02 0.07 -0.08 -0.04 7.28 7.20 2d3uB1 PHE 551 HE2 -0.20 -0.02 -0.04 -0.04 7.38 7.08 2d3uB1 PHE 551 HZ 0.05 0.00 -0.05 -0.04 7.32 7.27 2d3uB1 VAL 552 H 0.21 0.13 -0.20 -0.55 8.24 7.83 2d3uB1 VAL 552 HA 0.13 0.19 0.93 -0.75 4.13 4.62 2d3uB1 VAL 552 HB 0.14 0.04 0.01 -0.04 2.12 2.27 2d3uB1 VAL 552 HG13 0.07 0.01 -0.08 -0.04 0.97 0.93 2d3uB1 VAL 552 HG23 0.10 -0.06 -0.15 -0.04 0.95 0.80 2d3uB1 ALA 553 H 0.12 0.15 0.13 -0.55 8.40 8.26 2d3uB1 ALA 553 HA 0.13 0.04 0.56 -0.75 4.34 4.31 2d3uB1 ALA 553 HB3 -0.26 0.06 -0.01 -0.04 1.41 1.16 2d3uB1 GLY 554 H -0.46 0.11 0.16 -0.55 8.43 7.70 2d3uB1 GLY 554 HA2 -0.97 0.29 0.91 -0.51 4.01 3.73 2d3uB1 GLY 554 HA3 -2.15 -0.11 0.36 -0.51 4.01 1.60 2d3uB1 TYR 555 H -0.22 0.49 0.34 -0.55 8.29 8.35 2d3uB1 TYR 555 HA -0.09 0.21 0.77 -0.75 4.56 4.69 2d3uB1 TYR 555 HB2 -0.02 -0.01 -0.13 -0.04 3.06 2.85 2d3uB1 TYR 555 HB3 0.00 -0.07 0.06 -0.04 2.98 2.93 2d3uB1 TYR 555 HD2 0.01 0.01 -0.06 -0.04 7.15 7.07 2d3uB1 TYR 555 HE2 -0.09 0.02 -0.10 -0.04 6.85 6.64 2d3uB1 SER 556 H -0.12 0.06 0.05 -0.55 8.46 7.91 2d3uB1 SER 556 HA 0.04 -0.00 0.44 -0.75 4.49 4.21 2d3uB1 SER 556 HB2 0.03 -0.03 0.04 -0.04 3.95 3.95 2d3uB1 SER 556 HB3 0.01 -0.00 0.06 -0.04 3.93 3.96 2d3uB1 GLY 557 H 0.04 0.09 0.23 -0.55 8.43 8.24 2d3uB1 GLY 557 HA2 0.03 -0.06 0.39 -0.51 4.01 3.86 2d3uB1 GLY 557 HA3 0.06 0.32 0.57 -0.51 4.01 4.45 2d3uB1 GLY 558 H 0.07 0.68 -0.52 -0.55 8.43 8.11 2d3uB1 GLY 558 HA2 0.08 0.10 0.09 -0.51 4.01 3.77 2d3uB1 GLY 558 HA3 0.13 0.04 0.22 -0.51 4.01 3.89 2d3uB1 ASP 559 H 0.01 -0.00 -0.34 -0.55 8.40 7.52 2d3uB1 ASP 559 HA -0.03 -0.06 0.25 -0.75 4.63 4.03 2d3uB1 ASP 559 HB2 -0.00 0.02 -0.23 -0.04 2.71 2.45 2d3uB1 ASP 559 HB3 0.01 0.19 0.05 -0.04 2.70 2.91 2d3uB1 ILE 560 H -0.03 0.05 -0.09 -0.55 8.25 7.63 2d3uB1 ILE 560 HA -0.17 0.44 1.05 -0.75 4.18 4.75 2d3uB1 ILE 560 HB -0.20 -0.12 -0.02 -0.04 1.89 1.51 2d3uB1 ILE 560 HG12 0.00 -0.06 -0.44 -0.04 1.49 0.95 2d3uB1 ILE 560 HG13 -0.34 -0.02 -0.10 -0.04 1.21 0.71 2d3uB1 ILE 560 HG23 -0.52 0.01 -0.14 -0.04 0.93 0.23 2d3uB1 ILE 560 HD13 -0.04 0.05 -0.08 -0.04 0.88 0.77 2d3uB1 TYR 561 H -0.28 0.57 0.26 -0.55 8.29 8.29 2d3uB1 TYR 561 HA -0.31 0.08 1.00 -0.75 4.56 4.58 2d3uB1 TYR 561 HB2 -0.18 -0.15 -0.28 -0.04 3.06 2.41 2d3uB1 TYR 561 HB3 -0.23 0.15 -0.50 -0.04 2.98 2.35 2d3uB1 TYR 561 HD2 -0.16 0.05 -0.20 -0.04 7.15 6.80 2d3uB1 TYR 561 HE2 -0.07 -0.03 -0.18 -0.04 6.85 6.52 2d3uB1 HIS 562 H -1.12 0.83 0.30 -0.55 8.41 7.88 2d3uB1 HIS 562 HA -0.47 0.13 0.69 -0.75 4.63 4.23 2d3uB1 HIS 562 HB2 -1.13 -0.02 -0.01 -0.04 3.26 2.07 2d3uB1 HIS 562 HB3 -0.33 0.01 -0.09 -0.04 3.20 2.74 2d3uB1 HIS 562 HD2 -0.12 -0.03 -0.01 -0.04 6.97 6.76 2d3uB1 HIS 562 HE1 -0.40 -0.04 -0.13 -0.04 7.75 7.14 2d3uB1 SER 563 H -0.22 0.22 0.11 -0.55 8.46 8.02 2d3uB1 SER 563 HA -0.21 -0.08 0.87 -0.75 4.49 4.32 2d3uB1 SER 563 HB2 0.02 0.03 0.17 -0.04 3.95 4.13 2d3uB1 SER 563 HB3 0.05 0.02 0.02 -0.04 3.93 3.99 2d3uB1 LEU 564 H 0.06 0.16 0.21 -0.55 8.37 8.26 2d3uB1 LEU 564 HA 0.26 0.15 0.15 -0.75 4.35 4.15 2d3uB1 LEU 564 HB2 0.31 -0.02 0.06 -0.04 1.64 1.95 2d3uB1 LEU 564 HB3 0.15 0.19 0.24 -0.04 1.64 2.18 2d3uB1 LEU 564 HG 0.14 -0.05 0.05 -0.04 1.64 1.74 2d3uB1 LEU 564 HD13 0.34 0.01 -0.07 -0.04 0.93 1.17 2d3uB1 LEU 564 HD23 0.28 -0.04 -0.00 -0.04 0.89 1.09