============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. HIS 5 0.900 54.992 60.870 25.642 -99.200 -91.000 HIS 14 0.900 48.942 64.479 39.503 -99.200 -91.000 PHE 20 1.000 36.974 53.838 33.682 -99.200 -91.000 PHE 32 1.000 42.928 58.465 24.564 -99.200 -91.000 PHE 40 1.000 39.348 55.958 25.482 -99.200 -91.000 HIS 45 0.900 25.448 58.628 26.820 -99.200 -91.000 PHE 47 1.000 25.122 58.450 33.531 -99.200 -91.000 TRP 67 1.040 39.069 61.856 25.337 -99.200 -91.000 TRP6 67 1.020 41.147 62.916 25.701 -99.200 -91.000 HIS 101 0.900 43.132 77.446 13.419 -99.200 -91.000 PHE 104 1.000 35.429 82.181 15.269 -99.200 -91.000 HIS 109 0.900 30.138 69.894 12.356 -99.200 -91.000 TYR 124 0.840 41.698 74.011 37.038 -99.200 -91.000 HIS 132 0.900 54.946 75.447 27.879 -99.200 -91.000 PHE 154 1.000 35.637 70.574 30.385 -99.200 -91.000 TRP 189 1.040 40.801 72.128 64.754 -99.200 -91.000 TRP6 189 1.020 40.800 69.915 65.562 -99.200 -91.000 HIS 205 0.900 19.023 56.987 75.667 -99.200 -91.000 TYR 238 0.840 20.379 57.634 50.268 -99.200 -91.000 HIS 248 0.900 29.669 46.929 66.129 -99.200 -91.000 TYR 252 0.840 21.181 51.678 67.410 -99.200 -91.000 TYR 258 0.840 11.913 58.373 48.619 -99.200 -91.000 PHE 265 1.000 8.372 50.176 63.019 -99.200 -91.000 PHE 272 1.000 17.744 60.035 63.531 -99.200 -91.000 TYR 283 0.840 24.592 67.157 57.296 -99.200 -91.000 TYR 285 0.840 20.371 70.218 52.568 -99.200 -91.000 TRP 294 1.040 18.913 65.850 63.250 -99.200 -91.000 TRP6 294 1.020 20.376 66.238 61.450 -99.200 -91.000 TYR 316 0.840 23.533 70.544 60.865 -99.200 -91.000 PHE 329 1.000 34.859 65.441 66.329 -99.200 -91.000 HIS 332 0.900 41.007 68.058 70.576 -99.200 -91.000 PHE 333 1.000 33.891 63.669 70.833 -99.200 -91.000 PHE 340 1.000 33.438 62.525 78.321 -99.200 -91.000 HIS 346 0.900 18.567 55.380 70.075 -99.200 -91.000 PHE 358 1.000 8.385 45.785 54.696 -99.200 -91.000 TYR 365 0.840 3.541 39.601 47.911 -99.200 -91.000 HIS 372 0.900 9.247 43.467 50.562 -99.200 -91.000 PHE 399 1.000 8.673 53.091 46.416 -99.200 -91.000 PHE 400 1.000 16.088 50.369 41.738 -99.200 -91.000 HIS 402 0.900 15.236 56.339 48.228 -99.200 -91.000 TYR 403 0.840 10.960 48.648 48.610 -99.200 -91.000 PHE 407 1.000 13.858 46.370 53.325 -99.200 -91.000 PHE 414 1.000 33.084 54.682 49.855 -99.200 -91.000 PHE 416 1.000 22.828 50.258 48.677 -99.200 -91.000 PHE 425 1.000 16.597 58.008 33.575 -99.200 -91.000 TYR 427 0.840 25.768 55.614 40.574 -99.200 -91.000 PHE 445 1.000 25.707 39.187 43.829 -99.200 -91.000 PHE 453 1.000 19.974 47.127 32.841 -99.200 -91.000 HIS 454 0.900 15.755 49.648 27.300 -99.200 -91.000 TYR 486 0.840 8.492 62.093 44.673 -99.200 -91.000 HIS 491 0.900 -0.649 66.341 40.558 -99.200 -91.000 HIS 492 0.900 -4.343 62.987 47.348 -99.200 -91.000 HIS 495 0.900 -1.827 61.795 32.024 -99.200 -91.000 PHE 501 1.000 9.395 53.427 30.885 -99.200 -91.000 PHE 506 1.000 14.770 45.665 30.893 -99.200 -91.000 PHE 540 1.000 23.038 34.419 34.630 -99.200 -91.000 TYR 548 0.840 8.249 49.197 43.035 -99.200 -91.000 PHE 550 1.000 3.201 53.508 44.297 -99.200 -91.000 PHE 555 1.000 6.304 56.712 50.525 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1upbB1 PRO 12 HA -0.10 -0.13 0.22 -0.51 4.44 3.92 1upbB1 PRO 12 HB2 -0.16 0.03 0.01 -0.04 2.28 2.11 1upbB1 PRO 12 HB3 -0.27 0.01 0.01 -0.04 2.02 1.74 1upbB1 PRO 12 HG2 -0.08 0.01 0.03 -0.04 2.03 1.95 1upbB1 PRO 12 HG3 -0.09 0.00 0.02 -0.04 2.03 1.92 1upbB1 PRO 12 HD2 -0.05 -0.02 0.03 -0.04 3.68 3.61 1upbB1 PRO 12 HD3 -0.05 -0.01 0.02 -0.04 3.65 3.57 1upbB1 THR 13 H 0.01 -0.00 0.10 -0.55 8.28 7.84 1upbB1 THR 13 HA 0.00 0.24 0.36 -0.75 4.39 4.24 1upbB1 THR 13 HB 0.01 0.07 -0.20 -0.04 4.32 4.17 1upbB1 THR 13 HG23 -0.01 0.02 -0.17 -0.04 1.22 1.02 1upbB1 ALA 14 H 0.03 0.63 0.21 -0.55 8.40 8.72 1upbB1 ALA 14 HA 0.05 0.02 0.48 -0.75 4.34 4.14 1upbB1 ALA 14 HB3 0.04 0.02 0.15 -0.04 1.41 1.57 1upbB1 ALA 15 H 0.02 0.35 -0.09 -0.55 8.40 8.13 1upbB1 ALA 15 HA 0.02 0.04 0.48 -0.75 4.34 4.13 1upbB1 ALA 15 HB3 -0.07 -0.00 0.06 -0.04 1.41 1.36 1upbB1 HIS 16 H 0.09 0.11 -0.19 -0.55 8.41 7.88 1upbB1 HIS 16 HA -0.04 0.02 0.48 -0.75 4.63 4.33 1upbB1 HIS 16 HB2 -0.03 -0.08 0.08 -0.04 3.26 3.19 1upbB1 HIS 16 HB3 -0.02 0.16 0.06 -0.04 3.20 3.36 1upbB1 HIS 16 HD2 -0.01 0.02 -0.42 -0.04 6.97 6.52 1upbB1 HIS 16 HE1 -0.01 0.05 0.02 -0.04 7.75 7.76 1upbB1 ALA 17 H 0.13 0.46 -0.10 -0.55 8.40 8.34 1upbB1 ALA 17 HA 0.12 0.06 0.28 -0.75 4.34 4.05 1upbB1 ALA 17 HB3 0.07 0.01 0.04 -0.04 1.41 1.49 1upbB1 LEU 18 H 0.05 0.47 -0.40 -0.55 8.37 7.94 1upbB1 LEU 18 HA 0.05 0.04 0.32 -0.75 4.35 4.00 1upbB1 LEU 18 HB2 0.08 -0.00 0.04 -0.04 1.64 1.72 1upbB1 LEU 18 HB3 0.07 0.08 0.13 -0.04 1.64 1.88 1upbB1 LEU 18 HG 0.20 0.03 -0.35 -0.04 1.64 1.48 1upbB1 LEU 18 HD13 0.12 -0.01 -0.08 -0.04 0.93 0.92 1upbB1 LEU 18 HD23 0.34 -0.03 -0.12 -0.04 0.89 1.04 1upbB1 LEU 19 H -0.02 0.46 -0.10 -0.55 8.37 8.17 1upbB1 LEU 19 HA 0.05 0.07 0.36 -0.75 4.35 4.07 1upbB1 LEU 19 HB2 -0.12 0.03 0.09 -0.04 1.64 1.60 1upbB1 LEU 19 HB3 -0.04 0.06 -0.07 -0.04 1.64 1.54 1upbB1 LEU 19 HG -0.05 0.01 -0.01 -0.04 1.64 1.55 1upbB1 LEU 19 HD13 -0.21 -0.03 -0.09 -0.04 0.93 0.56 1upbB1 LEU 19 HD23 0.16 0.02 -0.15 -0.04 0.89 0.88 1upbB1 SER 20 H -0.10 0.54 -0.25 -0.55 8.46 8.11 1upbB1 SER 20 HA -0.09 0.07 0.32 -0.75 4.49 4.04 1upbB1 SER 20 HB2 -0.20 -0.05 0.00 -0.04 3.95 3.66 1upbB1 SER 20 HB3 -0.09 0.19 0.06 -0.04 3.93 4.06 1upbB1 ARG 21 H -0.01 0.40 -0.31 -0.55 8.46 7.99 1upbB1 ARG 21 HA -0.09 0.05 0.43 -0.75 4.34 3.98 1upbB1 ARG 21 HB2 -0.01 0.05 0.12 -0.04 1.90 2.02 1upbB1 ARG 21 HB3 0.01 0.04 0.03 -0.04 1.80 1.84 1upbB1 ARG 21 HG2 -0.02 0.01 0.09 -0.04 1.67 1.72 1upbB1 ARG 21 HG3 -0.07 0.01 -0.10 -0.04 1.67 1.46 1upbB1 ARG 21 HD2 -0.26 -0.03 0.09 -0.04 3.22 2.98 1upbB1 ARG 21 HD3 -0.08 -0.05 0.02 -0.04 3.22 3.07 1upbB1 LEU 22 H 0.02 0.41 -0.24 -0.55 8.37 8.01 1upbB1 LEU 22 HA 0.10 0.05 0.43 -0.75 4.35 4.17 1upbB1 LEU 22 HB2 0.06 0.10 0.07 -0.04 1.64 1.83 1upbB1 LEU 22 HB3 0.08 0.00 -0.12 -0.04 1.64 1.57 1upbB1 LEU 22 HG 0.11 0.12 -0.02 -0.04 1.64 1.81 1upbB1 LEU 22 HD13 0.18 -0.04 -0.16 -0.04 0.93 0.88 1upbB1 LEU 22 HD23 0.13 -0.01 -0.09 -0.04 0.89 0.89 1upbB1 ARG 23 H -0.01 0.47 -0.23 -0.55 8.46 8.13 1upbB1 ARG 23 HA 0.01 0.25 0.40 -0.75 4.34 4.25 1upbB1 ARG 23 HB2 -0.02 0.01 0.00 -0.04 1.90 1.85 1upbB1 ARG 23 HB3 -0.03 0.02 0.04 -0.04 1.80 1.79 1upbB1 ARG 23 HG2 -0.01 -0.06 -0.08 -0.04 1.67 1.48 1upbB1 ARG 23 HG3 -0.01 0.16 -0.09 -0.04 1.67 1.69 1upbB1 ARG 23 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.10 1upbB1 ARG 23 HD3 -0.03 0.04 -0.11 -0.04 3.22 3.08 1upbB1 ASP 24 H -0.07 0.39 -0.25 -0.55 8.40 7.92 1upbB1 ASP 24 HA -0.05 0.00 0.45 -0.75 4.63 4.28 1upbB1 ASP 24 HB2 -0.25 0.19 0.15 -0.04 2.71 2.75 1upbB1 ASP 24 HB3 -0.17 -0.12 0.05 -0.04 2.70 2.42 1upbB1 HIS 25 H -0.05 0.36 -0.39 -0.55 8.41 7.78 1upbB1 HIS 25 HA 0.01 0.03 0.64 -0.75 4.63 4.55 1upbB1 HIS 25 HB2 0.01 0.07 0.10 -0.04 3.26 3.40 1upbB1 HIS 25 HB3 0.01 0.02 0.18 -0.04 3.20 3.36 1upbB1 HIS 25 HD2 0.00 -0.06 -0.12 -0.04 6.97 6.74 1upbB1 HIS 25 HE1 -0.01 0.42 -0.02 -0.04 7.75 8.10 1upbB1 GLY 26 H 0.04 0.39 -0.62 -0.55 8.43 7.69 1upbB1 GLY 26 HA2 0.03 -0.00 0.25 -0.51 4.01 3.78 1upbB1 GLY 26 HA3 0.05 0.07 0.34 -0.51 4.01 3.95 1upbB1 VAL 27 H 0.06 0.40 -0.21 -0.55 8.24 7.95 1upbB1 VAL 27 HA 0.04 0.08 0.50 -0.75 4.13 3.99 1upbB1 VAL 27 HB 0.06 -0.09 -0.27 -0.04 2.12 1.77 1upbB1 VAL 27 HG13 0.05 -0.07 -0.19 -0.04 0.97 0.72 1upbB1 VAL 27 HG23 0.08 0.06 -0.16 -0.04 0.95 0.89 1upbB1 GLY 28 H 0.01 0.11 0.26 -0.55 8.43 8.27 1upbB1 GLY 28 HA2 -0.01 0.35 0.94 -0.51 4.01 4.78 1upbB1 GLY 28 HA3 -0.02 0.05 0.36 -0.51 4.01 3.89 1upbB1 LYS 29 H -0.04 0.13 0.17 -0.55 8.42 8.12 1upbB1 LYS 29 HA -0.20 0.29 0.98 -0.75 4.32 4.63 1upbB1 LYS 29 HB2 -0.30 -0.03 0.03 -0.04 1.87 1.53 1upbB1 LYS 29 HB3 -0.68 -0.03 -0.06 -0.04 1.79 0.98 1upbB1 LYS 29 HG2 -0.10 -0.08 -0.34 -0.04 1.46 0.90 1upbB1 LYS 29 HG3 -0.16 0.04 -0.09 -0.04 1.46 1.21 1upbB1 LYS 29 HD2 -0.27 -0.05 -0.10 -0.04 1.69 1.23 1upbB1 LYS 29 HD3 -0.17 0.10 -0.02 -0.04 1.68 1.55 1upbB1 LYS 29 HE2 -0.06 0.02 -0.10 -0.04 2.99 2.81 1upbB1 LYS 29 HE3 -0.07 0.04 -0.07 -0.04 2.99 2.85 1upbB1 VAL 30 H -0.30 0.64 0.22 -0.55 8.24 8.26 1upbB1 VAL 30 HA -0.06 0.30 0.79 -0.75 4.13 4.40 1upbB1 VAL 30 HB -0.19 -0.09 -0.02 -0.04 2.12 1.78 1upbB1 VAL 30 HG13 0.16 -0.02 -0.36 -0.04 0.97 0.71 1upbB1 VAL 30 HG23 0.10 0.01 -0.31 -0.04 0.95 0.72 1upbB1 PHE 31 H 0.09 0.60 0.26 -0.55 8.34 8.74 1upbB1 PHE 31 HA -0.43 0.23 0.84 -0.75 4.62 4.50 1upbB1 PHE 31 HB2 -0.10 0.05 0.23 -0.04 3.15 3.29 1upbB1 PHE 31 HB3 -0.15 -0.13 0.15 -0.04 3.06 2.89 1upbB1 PHE 31 HD2 -0.11 0.07 0.03 -0.04 7.28 7.23 1upbB1 PHE 31 HE2 -0.08 0.05 -0.09 -0.04 7.38 7.22 1upbB1 PHE 31 HZ -0.07 0.10 -0.10 -0.04 7.32 7.20 1upbB1 GLY 32 H -0.35 0.63 0.33 -0.55 8.43 8.50 1upbB1 GLY 32 HA2 0.12 -0.06 0.39 -0.51 4.01 3.95 1upbB1 GLY 32 HA3 0.22 0.14 0.59 -0.51 4.01 4.44 1upbB1 VAL 33 H 0.32 0.52 0.25 -0.55 8.24 8.78 1upbB1 VAL 33 HA 0.24 0.18 0.66 -0.75 4.13 4.45 1upbB1 VAL 33 HB 0.13 -0.12 0.11 -0.04 2.12 2.20 1upbB1 VAL 33 HG13 0.08 0.02 -0.11 -0.04 0.97 0.93 1upbB1 VAL 33 HG23 0.09 0.04 -0.35 -0.04 0.95 0.69 1upbB1 VAL 34 H 0.09 0.25 0.05 -0.55 8.24 8.08 1upbB1 VAL 34 HA 0.35 0.06 0.63 -0.75 4.13 4.41 1upbB1 VAL 34 HB -0.11 0.04 0.02 -0.04 2.12 2.04 1upbB1 VAL 34 HG13 0.06 0.07 -0.11 -0.04 0.97 0.95 1upbB1 VAL 34 HG23 -0.83 0.03 -0.18 -0.04 0.95 -0.06 1upbB1 GLY 35 H 0.25 0.03 0.06 -0.55 8.43 8.23 1upbB1 GLY 35 HA2 0.07 0.33 0.83 -0.51 4.01 4.73 1upbB1 GLY 35 HA3 0.10 -0.10 0.43 -0.51 4.01 3.92 1upbB1 ARG 36 H 0.06 0.15 0.17 -0.55 8.46 8.29 1upbB1 ARG 36 HA 0.04 0.19 0.28 -0.75 4.34 4.10 1upbB1 ARG 36 HB2 0.04 0.08 0.14 -0.04 1.90 2.12 1upbB1 ARG 36 HB3 0.05 0.05 0.14 -0.04 1.80 2.00 1upbB1 ARG 36 HG2 0.04 -0.09 0.05 -0.04 1.67 1.64 1upbB1 ARG 36 HG3 0.05 0.00 -0.26 -0.04 1.67 1.42 1upbB1 ARG 36 HD2 0.05 0.05 -0.01 -0.04 3.22 3.27 1upbB1 ARG 36 HD3 0.06 0.05 0.02 -0.04 3.22 3.31 1upbB1 GLU 37 H 0.11 -0.03 -0.34 -0.55 8.60 7.79 1upbB1 GLU 37 HA 0.07 0.08 0.61 -0.75 4.29 4.30 1upbB1 GLU 37 HB2 0.20 0.07 0.11 -0.04 2.09 2.42 1upbB1 GLU 37 HB3 0.15 -0.10 0.11 -0.04 1.99 2.11 1upbB1 GLU 37 HG2 0.31 0.19 -0.39 -0.04 2.34 2.41 1upbB1 GLU 37 HG3 0.69 0.10 -0.10 -0.04 2.34 2.98 1upbB1 ALA 38 H 0.06 0.41 -0.37 -0.55 8.40 7.95 1upbB1 ALA 38 HA -0.05 0.38 0.54 -0.75 4.34 4.45 1upbB1 ALA 38 HB3 -0.02 0.00 0.02 -0.04 1.41 1.38 1upbB1 ALA 39 H 0.02 0.35 -0.26 -0.55 8.40 7.96 1upbB1 ALA 39 HA -0.01 0.10 0.49 -0.75 4.34 4.16 1upbB1 ALA 39 HB3 0.01 -0.01 0.06 -0.04 1.41 1.43 1upbB1 SER 40 H 0.00 0.31 -0.39 -0.55 8.46 7.83 1upbB1 SER 40 HA -0.01 0.19 0.81 -0.75 4.49 4.73 1upbB1 SER 40 HB2 0.04 0.05 0.04 -0.04 3.95 4.03 1upbB1 SER 40 HB3 0.02 -0.09 -0.22 -0.04 3.93 3.60 1upbB1 ILE 41 H -0.09 0.32 -0.05 -0.55 8.25 7.88 1upbB1 ILE 41 HA -0.23 0.04 0.66 -0.75 4.18 3.89 1upbB1 ILE 41 HB -0.20 0.04 -0.22 -0.04 1.89 1.47 1upbB1 ILE 41 HG12 -1.73 0.01 -0.34 -0.04 1.49 -0.61 1upbB1 ILE 41 HG13 -0.60 -0.13 -0.02 -0.04 1.21 0.43 1upbB1 ILE 41 HG23 -0.28 0.04 -0.13 -0.04 0.93 0.52 1upbB1 ILE 41 HD13 -0.68 0.02 -0.10 -0.04 0.88 0.08 1upbB1 LEU 42 H -0.25 0.06 0.08 -0.55 8.37 7.72 1upbB1 LEU 42 HA -0.13 0.25 0.72 -0.75 4.35 4.43 1upbB1 LEU 42 HB2 -0.11 -0.07 0.10 -0.04 1.64 1.52 1upbB1 LEU 42 HB3 -0.07 -0.02 -0.11 -0.04 1.64 1.40 1upbB1 LEU 42 HG -0.07 0.05 -0.07 -0.04 1.64 1.51 1upbB1 LEU 42 HD13 -0.04 0.01 -0.05 -0.04 0.93 0.82 1upbB1 LEU 42 HD23 -0.05 0.03 -0.00 -0.04 0.89 0.82 1upbB1 PHE 43 H -0.43 -0.04 0.02 -0.55 8.34 7.34 1upbB1 PHE 43 HA -0.16 0.01 0.22 -0.75 4.62 3.94 1upbB1 PHE 43 HB2 -0.26 0.31 0.39 -0.04 3.15 3.54 1upbB1 PHE 43 HB3 -0.10 0.02 0.17 -0.04 3.06 3.11 1upbB1 PHE 43 HD2 -0.40 0.13 -0.28 -0.04 7.28 6.69 1upbB1 PHE 43 HE2 -0.78 -0.01 -0.22 -0.04 7.38 6.33 1upbB1 PHE 43 HZ -3.21 -0.05 -0.23 -0.04 7.32 3.79 1upbB1 ASP 44 H -0.06 -0.03 -0.13 -0.55 8.40 7.64 1upbB1 ASP 44 HA 0.00 0.37 0.84 -0.75 4.63 5.09 1upbB1 ASP 44 HB2 -0.01 0.06 0.10 -0.04 2.71 2.82 1upbB1 ASP 44 HB3 -0.01 0.05 -0.08 -0.04 2.70 2.62 1upbB1 GLU 45 H -0.08 -0.05 -0.09 -0.55 8.60 7.84 1upbB1 GLU 45 HA 0.01 0.09 0.26 -0.75 4.29 3.89 1upbB1 GLU 45 HB2 -0.11 0.01 -0.00 -0.04 2.09 1.95 1upbB1 GLU 45 HB3 0.00 0.04 -0.01 -0.04 1.99 1.98 1upbB1 GLU 45 HG2 -0.00 -0.02 -0.02 -0.04 2.34 2.26 1upbB1 GLU 45 HG3 -0.01 0.08 0.01 -0.04 2.34 2.37 1upbB1 VAL 46 H -0.06 0.15 -0.42 -0.55 8.24 7.36 1upbB1 VAL 46 HA -0.10 0.13 0.85 -0.75 4.13 4.25 1upbB1 VAL 46 HB -0.10 -0.01 -0.12 -0.04 2.12 1.85 1upbB1 VAL 46 HG13 -0.09 0.07 -0.28 -0.04 0.97 0.62 1upbB1 VAL 46 HG23 -0.40 -0.05 -0.26 -0.04 0.95 0.19 1upbB1 GLU 47 H -0.03 0.11 0.08 -0.55 8.60 8.22 1upbB1 GLU 47 HA -0.01 0.04 0.42 -0.75 4.29 3.98 1upbB1 GLU 47 HB2 -0.00 -0.02 0.10 -0.04 2.09 2.13 1upbB1 GLU 47 HB3 -0.01 0.02 0.07 -0.04 1.99 2.04 1upbB1 GLU 47 HG2 -0.01 0.06 -0.11 -0.04 2.34 2.25 1upbB1 GLU 47 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.32 1upbB1 GLY 48 H -0.01 0.11 0.14 -0.55 8.43 8.13 1upbB1 GLY 48 HA2 -0.01 -0.01 0.31 -0.51 4.01 3.79 1upbB1 GLY 48 HA3 -0.01 0.14 0.50 -0.51 4.01 4.12 1upbB1 ILE 49 H -0.01 0.28 -0.28 -0.55 8.25 7.68 1upbB1 ILE 49 HA -0.02 0.36 0.73 -0.75 4.18 4.49 1upbB1 ILE 49 HB -0.01 0.09 -0.22 -0.04 1.89 1.72 1upbB1 ILE 49 HG12 0.02 -0.10 -0.42 -0.04 1.49 0.95 1upbB1 ILE 49 HG13 -0.00 0.08 -0.48 -0.04 1.21 0.77 1upbB1 ILE 49 HG23 0.01 -0.01 -0.15 -0.04 0.93 0.74 1upbB1 ILE 49 HD13 0.05 -0.03 -0.24 -0.04 0.88 0.61 1upbB1 ASP 50 H -0.06 0.68 0.22 -0.55 8.40 8.69 1upbB1 ASP 50 HA 0.00 0.17 0.92 -0.75 4.63 4.97 1upbB1 ASP 50 HB2 -0.11 0.01 -0.02 -0.04 2.71 2.55 1upbB1 ASP 50 HB3 -0.05 0.01 0.00 -0.04 2.70 2.62 1upbB1 PHE 51 H 0.06 0.16 0.17 -0.55 8.34 8.18 1upbB1 PHE 51 HA -0.36 0.20 0.84 -0.75 4.62 4.55 1upbB1 PHE 51 HB2 -0.47 -0.01 0.07 -0.04 3.15 2.70 1upbB1 PHE 51 HB3 -0.27 -0.02 0.07 -0.04 3.06 2.80 1upbB1 PHE 51 HD2 -0.95 -0.02 -0.22 -0.04 7.28 6.05 1upbB1 PHE 51 HE2 -0.54 -0.04 -0.30 -0.04 7.38 6.46 1upbB1 PHE 51 HZ -0.15 -0.20 -0.62 -0.04 7.32 6.30 1upbB1 VAL 52 H -0.95 0.78 0.27 -0.55 8.24 7.78 1upbB1 VAL 52 HA -0.23 0.19 0.91 -0.75 4.13 4.24 1upbB1 VAL 52 HB -0.77 -0.11 0.09 -0.04 2.12 1.29 1upbB1 VAL 52 HG13 -0.07 0.01 -0.13 -0.04 0.97 0.74 1upbB1 VAL 52 HG23 -0.50 0.04 -0.19 -0.04 0.95 0.25 1upbB1 LEU 53 H -0.04 0.21 0.08 -0.55 8.37 8.08 1upbB1 LEU 53 HA 0.07 0.18 0.49 -0.75 4.35 4.34 1upbB1 LEU 53 HB2 0.20 -0.02 0.08 -0.04 1.64 1.86 1upbB1 LEU 53 HB3 0.06 0.02 0.13 -0.04 1.64 1.81 1upbB1 LEU 53 HG 0.08 0.10 -0.12 -0.04 1.64 1.66 1upbB1 LEU 53 HD13 0.18 0.01 0.15 -0.04 0.93 1.23 1upbB1 LEU 53 HD23 0.05 -0.01 -0.00 -0.04 0.89 0.89 1upbB1 THR 54 H 0.06 0.48 0.34 -0.55 8.28 8.60 1upbB1 THR 54 HA 0.03 0.22 0.85 -0.75 4.39 4.74 1upbB1 THR 54 HB 0.04 -0.23 0.18 -0.04 4.32 4.27 1upbB1 THR 54 HG23 0.03 0.06 -0.15 -0.04 1.22 1.13 1upbB1 ARG 55 H 0.05 0.09 0.15 -0.55 8.46 8.20 1upbB1 ARG 55 HA 0.05 0.22 0.70 -0.75 4.34 4.56 1upbB1 ARG 55 HB2 0.04 -0.10 -0.06 -0.04 1.90 1.74 1upbB1 ARG 55 HB3 0.05 -0.01 -0.03 -0.04 1.80 1.77 1upbB1 ARG 55 HG2 0.03 -0.03 -0.09 -0.04 1.67 1.54 1upbB1 ARG 55 HG3 0.02 0.17 -0.07 -0.04 1.67 1.75 1upbB1 ARG 55 HD2 0.03 -0.04 0.04 -0.04 3.22 3.21 1upbB1 ARG 55 HD3 0.04 0.09 -0.11 -0.04 3.22 3.20 1upbB1 HIS 56 H 0.13 0.16 0.03 -0.55 8.41 8.18 1upbB1 HIS 56 HA 0.06 0.18 0.62 -0.75 4.63 4.74 1upbB1 HIS 56 HB2 0.03 0.13 -0.24 -0.04 3.26 3.14 1upbB1 HIS 56 HB3 0.08 -0.09 0.02 -0.04 3.20 3.17 1upbB1 HIS 56 HD2 0.01 0.08 0.05 -0.04 6.97 7.07 1upbB1 HIS 56 HE1 0.07 0.09 0.08 -0.04 7.75 7.95 1upbB1 GLU 57 H -0.20 0.23 0.11 -0.55 8.60 8.19 1upbB1 GLU 57 HA 0.11 0.11 0.29 -0.75 4.29 4.04 1upbB1 GLU 57 HB2 0.04 -0.03 -0.08 -0.04 2.09 1.98 1upbB1 GLU 57 HB3 0.09 0.05 -0.05 -0.04 1.99 2.04 1upbB1 GLU 57 HG2 0.06 0.05 0.12 -0.04 2.34 2.52 1upbB1 GLU 57 HG3 0.08 0.01 0.08 -0.04 2.34 2.47 1upbB1 PHE 58 H 0.83 0.07 -0.22 -0.55 8.34 8.46 1upbB1 PHE 58 HA 0.08 0.08 0.45 -0.75 4.62 4.48 1upbB1 PHE 58 HB2 0.08 0.10 0.08 -0.04 3.15 3.37 1upbB1 PHE 58 HB3 -0.04 -0.08 0.05 -0.04 3.06 2.95 1upbB1 PHE 58 HD2 -0.04 -0.07 -0.16 -0.04 7.28 6.97 1upbB1 PHE 58 HE2 0.03 0.06 -0.37 -0.04 7.38 7.07 1upbB1 PHE 58 HZ 0.15 -0.01 -0.29 -0.04 7.32 7.13 1upbB1 THR 59 H 0.16 0.08 -0.25 -0.55 8.28 7.72 1upbB1 THR 59 HA -0.36 0.07 0.33 -0.75 4.39 3.67 1upbB1 THR 59 HB 0.03 0.11 0.15 -0.04 4.32 4.57 1upbB1 THR 59 HG23 -0.08 0.02 -0.05 -0.04 1.22 1.06 1upbB1 ALA 60 H 0.01 0.16 -0.36 -0.55 8.40 7.66 1upbB1 ALA 60 HA -0.06 0.10 0.37 -0.75 4.34 4.00 1upbB1 ALA 60 HB3 0.07 0.04 -0.14 -0.04 1.41 1.34 1upbB1 GLY 61 H -0.04 0.44 -0.06 -0.55 8.43 8.23 1upbB1 GLY 61 HA2 -0.04 0.06 0.33 -0.51 4.01 3.86 1upbB1 GLY 61 HA3 -0.04 -0.02 0.29 -0.51 4.01 3.74 1upbB1 VAL 62 H -0.36 0.55 -0.09 -0.55 8.24 7.80 1upbB1 VAL 62 HA -0.20 0.08 0.46 -0.75 4.13 3.72 1upbB1 VAL 62 HB -0.59 0.02 0.02 -0.04 2.12 1.52 1upbB1 VAL 62 HG13 -0.46 0.01 -0.21 -0.04 0.97 0.28 1upbB1 VAL 62 HG23 -0.55 -0.00 -0.03 -0.04 0.95 0.33 1upbB1 ALA 63 H -0.40 0.49 -0.18 -0.55 8.40 7.76 1upbB1 ALA 63 HA -0.44 0.13 0.44 -0.75 4.34 3.73 1upbB1 ALA 63 HB3 -0.87 0.02 0.10 -0.04 1.41 0.62 1upbB1 ALA 64 H -0.45 0.37 -0.29 -0.55 8.40 7.49 1upbB1 ALA 64 HA -0.24 0.09 0.40 -0.75 4.34 3.84 1upbB1 ALA 64 HB3 -0.03 0.03 -0.08 -0.04 1.41 1.29 1upbB1 ASP 65 H -0.17 0.37 -0.25 -0.55 8.40 7.80 1upbB1 ASP 65 HA -0.06 0.07 0.25 -0.75 4.63 4.13 1upbB1 ASP 65 HB2 -0.05 -0.00 -0.01 -0.04 2.71 2.60 1upbB1 ASP 65 HB3 -0.11 0.05 0.13 -0.04 2.70 2.73 1upbB1 VAL 66 H -0.20 0.42 -0.30 -0.55 8.24 7.60 1upbB1 VAL 66 HA -0.15 0.05 0.29 -0.75 4.13 3.57 1upbB1 VAL 66 HB -0.23 0.08 0.13 -0.04 2.12 2.05 1upbB1 VAL 66 HG13 -0.15 0.05 -0.15 -0.04 0.97 0.69 1upbB1 VAL 66 HG23 -0.20 -0.03 -0.05 -0.04 0.95 0.63 1upbB1 LEU 67 H -0.17 0.48 -0.08 -0.55 8.37 8.05 1upbB1 LEU 67 HA -0.05 0.10 0.49 -0.75 4.35 4.13 1upbB1 LEU 67 HB2 -0.04 -0.01 0.14 -0.04 1.64 1.68 1upbB1 LEU 67 HB3 -0.02 0.02 0.12 -0.04 1.64 1.71 1upbB1 LEU 67 HG 0.04 0.06 -0.13 -0.04 1.64 1.57 1upbB1 LEU 67 HD13 0.03 0.01 0.00 -0.04 0.93 0.93 1upbB1 LEU 67 HD23 0.22 -0.03 -0.02 -0.04 0.89 1.02 1upbB1 ALA 68 H -0.07 0.35 -0.43 -0.55 8.40 7.70 1upbB1 ALA 68 HA -0.01 0.23 0.52 -0.75 4.34 4.32 1upbB1 ALA 68 HB3 -0.03 -0.02 -0.01 -0.04 1.41 1.32 1upbB1 ARG 69 H -0.12 0.27 -0.21 -0.55 8.46 7.85 1upbB1 ARG 69 HA -0.13 0.07 0.53 -0.75 4.34 4.06 1upbB1 ARG 69 HB2 -0.22 0.01 0.07 -0.04 1.90 1.71 1upbB1 ARG 69 HB3 -0.31 0.04 0.15 -0.04 1.80 1.63 1upbB1 ARG 69 HG2 -1.48 0.05 -0.22 -0.04 1.67 -0.03 1upbB1 ARG 69 HG3 -0.66 -0.01 0.04 -0.04 1.67 1.01 1upbB1 ARG 69 HD2 -0.46 -0.06 -0.01 -0.04 3.22 2.64 1upbB1 ARG 69 HD3 -0.73 -0.09 0.01 -0.04 3.22 2.38 1upbB1 ILE 70 H -0.12 0.44 -0.13 -0.55 8.25 7.89 1upbB1 ILE 70 HA 0.08 0.07 0.46 -0.75 4.18 4.04 1upbB1 ILE 70 HB -0.02 0.02 0.08 -0.04 1.89 1.93 1upbB1 ILE 70 HG12 -0.00 0.02 -0.05 -0.04 1.49 1.41 1upbB1 ILE 70 HG13 -0.18 -0.02 0.00 -0.04 1.21 0.98 1upbB1 ILE 70 HG23 0.07 0.01 -0.13 -0.04 0.93 0.84 1upbB1 ILE 70 HD13 -0.03 -0.01 -0.09 -0.04 0.88 0.71 1upbB1 THR 71 H -0.00 0.46 -0.06 -0.55 8.28 8.13 1upbB1 THR 71 HA 0.04 0.10 0.66 -0.75 4.39 4.44 1upbB1 THR 71 HB 0.02 -0.05 0.11 -0.04 4.32 4.36 1upbB1 THR 71 HG23 0.02 -0.00 0.09 -0.04 1.22 1.29 1upbB1 GLY 72 H 0.02 0.27 -0.45 -0.55 8.43 7.72 1upbB1 GLY 72 HA2 0.03 0.01 0.33 -0.51 4.01 3.87 1upbB1 GLY 72 HA3 0.04 0.04 0.57 -0.51 4.01 4.15 1upbB1 ARG 73 H 0.01 0.02 -0.28 -0.55 8.46 7.66 1upbB1 ARG 73 HA 0.01 0.22 0.87 -0.75 4.34 4.69 1upbB1 ARG 73 HB2 0.02 -0.04 -0.08 -0.04 1.90 1.76 1upbB1 ARG 73 HB3 0.02 0.06 0.06 -0.04 1.80 1.90 1upbB1 ARG 73 HG2 0.02 0.03 -0.16 -0.04 1.67 1.52 1upbB1 ARG 73 HG3 0.02 -0.06 -0.03 -0.04 1.67 1.56 1upbB1 ARG 73 HD2 0.02 0.09 -0.63 -0.04 3.22 2.66 1upbB1 ARG 73 HD3 0.02 -0.01 -0.06 -0.04 3.22 3.12 1upbB1 PRO 74 HA 0.00 0.30 0.55 -0.51 4.44 4.78 1upbB1 PRO 74 HB2 0.01 -0.02 0.02 -0.04 2.28 2.24 1upbB1 PRO 74 HB3 -0.02 -0.05 0.04 -0.04 2.02 1.94 1upbB1 PRO 74 HG2 -0.09 -0.02 0.10 -0.04 2.03 1.98 1upbB1 PRO 74 HG3 -0.05 0.03 0.07 -0.04 2.03 2.04 1upbB1 PRO 74 HD2 0.01 0.17 0.21 -0.04 3.68 4.03 1upbB1 PRO 74 HD3 -0.01 0.21 0.23 -0.04 3.65 4.04 1upbB1 GLN 75 H 0.03 0.36 0.38 -0.55 8.47 8.69 1upbB1 GLN 75 HA 0.07 0.16 0.77 -0.75 4.36 4.61 1upbB1 GLN 75 HB2 0.03 0.06 0.07 -0.04 2.15 2.26 1upbB1 GLN 75 HB3 0.11 -0.18 0.20 -0.04 2.02 2.11 1upbB1 GLN 75 HG2 0.02 0.29 -0.32 -0.04 2.40 2.36 1upbB1 GLN 75 HG3 0.03 -0.15 -0.22 -0.04 2.39 2.01 1upbB1 GLN 75 HE21 0.04 -0.04 -0.08 -0.04 6.97 6.85 1upbB1 GLN 75 HE22 0.03 0.10 -0.26 -0.04 7.69 7.52 1upbB1 ALA 76 H 0.16 0.25 0.26 -0.55 8.40 8.52 1upbB1 ALA 76 HA 0.12 0.29 1.13 -0.75 4.34 5.12 1upbB1 ALA 76 HB3 0.14 0.03 -0.05 -0.04 1.41 1.49 1upbB1 CYS 77 H 0.15 0.62 0.44 -0.55 8.50 9.17 1upbB1 CYS 77 HA 0.19 0.34 0.95 -0.75 4.58 5.31 1upbB1 CYS 77 HB2 0.12 -0.12 -0.04 -0.04 2.97 2.88 1upbB1 CYS 77 HB3 0.09 0.10 -0.18 -0.04 2.97 2.93 1upbB1 TRP 78 H 0.27 0.35 0.38 -0.55 7.97 8.43 1upbB1 TRP 78 HA 0.14 0.38 1.09 -0.75 4.62 5.48 1upbB1 TRP 78 HB2 0.20 0.06 -0.38 -0.04 3.23 3.07 1upbB1 TRP 78 HB3 0.25 -0.09 -0.17 -0.04 3.23 3.18 1upbB1 TRP 78 HD1 0.20 0.03 -0.56 -0.04 7.22 6.85 1upbB1 TRP 78 HE1 0.16 -0.23 -0.19 -0.04 10.20 9.90 1upbB1 TRP 78 HE3 0.26 0.10 -0.19 -0.04 7.59 7.72 1upbB1 TRP 78 HZ2 0.07 -0.10 -0.15 -0.04 7.44 7.22 1upbB1 TRP 78 HZ3 0.14 0.05 -0.16 -0.04 7.13 7.12 1upbB1 TRP 78 HH2 0.01 -0.02 -0.16 -0.04 7.19 6.98 1upbB1 ALA 79 H -0.42 0.60 0.46 -0.55 8.40 8.49 1upbB1 ALA 79 HA 0.25 0.29 0.81 -0.75 4.34 4.94 1upbB1 ALA 79 HB3 0.05 -0.04 -0.11 -0.04 1.41 1.27 1upbB1 THR 80 H 0.10 0.13 0.17 -0.55 8.28 8.14 1upbB1 THR 80 HA 0.07 0.04 0.69 -0.75 4.39 4.44 1upbB1 THR 80 HB 0.15 0.02 0.13 -0.04 4.32 4.58 1upbB1 THR 80 HG23 0.04 0.09 0.03 -0.04 1.22 1.34 1upbB1 LEU 81 H 0.01 -0.01 0.10 -0.55 8.37 7.93 1upbB1 LEU 81 HA -0.01 0.34 0.56 -0.75 4.35 4.48 1upbB1 LEU 81 HB2 -0.02 -0.04 0.10 -0.04 1.64 1.64 1upbB1 LEU 81 HB3 -0.02 -0.10 -0.26 -0.04 1.64 1.23 1upbB1 LEU 81 HG -0.06 0.23 -0.19 -0.04 1.64 1.58 1upbB1 LEU 81 HD13 -0.04 -0.00 -0.15 -0.04 0.93 0.69 1upbB1 LEU 81 HD23 -0.02 -0.04 0.01 -0.04 0.89 0.80 1upbB1 GLY 82 H -0.01 0.09 0.25 -0.55 8.43 8.21 1upbB1 GLY 82 HA2 -0.02 -0.04 0.35 -0.51 4.01 3.78 1upbB1 GLY 82 HA3 -0.04 0.18 0.38 -0.51 4.01 4.01 1upbB1 PRO 83 HA -0.01 0.04 0.31 -0.51 4.44 4.27 1upbB1 PRO 83 HB2 -0.02 0.05 -0.00 -0.04 2.28 2.26 1upbB1 PRO 83 HB3 -0.01 0.06 0.11 -0.04 2.02 2.13 1upbB1 PRO 83 HG2 -0.02 0.02 0.07 -0.04 2.03 2.06 1upbB1 PRO 83 HG3 -0.02 0.06 0.08 -0.04 2.03 2.11 1upbB1 PRO 83 HD2 -0.05 0.24 0.27 -0.04 3.68 4.11 1upbB1 PRO 83 HD3 -0.04 0.09 0.20 -0.04 3.65 3.85 1upbB1 GLY 84 H -0.01 0.47 -0.38 -0.55 8.43 7.96 1upbB1 GLY 84 HA2 -0.00 0.02 0.51 -0.51 4.01 4.03 1upbB1 GLY 84 HA3 0.02 0.01 0.18 -0.51 4.01 3.70 1upbB1 MET 85 H 0.00 0.24 -0.32 -0.55 8.47 7.85 1upbB1 MET 85 HA 0.02 0.05 0.30 -0.75 4.52 4.14 1upbB1 MET 85 HB2 0.05 0.07 0.05 -0.04 2.15 2.28 1upbB1 MET 85 HB3 -0.01 0.08 0.07 -0.04 2.03 2.14 1upbB1 MET 85 HG2 -0.14 0.03 -0.11 -0.04 2.63 2.37 1upbB1 MET 85 HG3 0.04 -0.06 -0.07 -0.04 2.56 2.43 1upbB1 MET 85 HE3 -0.03 0.00 -0.09 -0.04 2.10 1.94 1upbB1 THR 86 H -0.02 0.36 -0.22 -0.55 8.28 7.85 1upbB1 THR 86 HA -0.04 0.10 0.36 -0.75 4.39 4.05 1upbB1 THR 86 HB -0.01 0.04 -0.03 -0.04 4.32 4.28 1upbB1 THR 86 HG23 -0.03 0.03 -0.08 -0.04 1.22 1.10 1upbB1 ASN 87 H 0.01 0.53 -0.17 -0.55 8.53 8.35 1upbB1 ASN 87 HA 0.11 0.07 0.60 -0.75 4.76 4.80 1upbB1 ASN 87 HB2 -0.03 0.23 0.24 -0.04 2.88 3.27 1upbB1 ASN 87 HB3 -0.01 -0.27 0.05 -0.04 2.79 2.51 1upbB1 ASN 87 HD21 -0.16 0.02 0.04 -0.04 7.03 6.89 1upbB1 ASN 87 HD22 -0.30 -0.09 0.08 -0.04 7.74 7.39 1upbB1 LEU 88 H 0.04 0.57 -0.13 -0.55 8.37 8.31 1upbB1 LEU 88 HA 0.11 -0.01 0.23 -0.75 4.35 3.92 1upbB1 LEU 88 HB2 0.05 0.07 0.07 -0.04 1.64 1.78 1upbB1 LEU 88 HB3 0.03 0.10 -0.13 -0.04 1.64 1.60 1upbB1 LEU 88 HG 0.08 -0.02 -0.20 -0.04 1.64 1.46 1upbB1 LEU 88 HD13 0.10 0.01 -0.23 -0.04 0.93 0.77 1upbB1 LEU 88 HD23 0.08 -0.00 -0.03 -0.04 0.89 0.90 1upbB1 SER 89 H 0.02 0.30 -0.56 -0.55 8.46 7.67 1upbB1 SER 89 HA -0.03 0.02 0.15 -0.75 4.49 3.88 1upbB1 SER 89 HB2 -0.08 0.02 0.00 -0.04 3.95 3.86 1upbB1 SER 89 HB3 -0.07 0.05 0.07 -0.04 3.93 3.94 1upbB1 THR 90 H 0.11 0.32 -0.41 -0.55 8.28 7.75 1upbB1 THR 90 HA 0.07 0.13 0.62 -0.75 4.39 4.46 1upbB1 THR 90 HB 0.20 0.00 0.08 -0.04 4.32 4.56 1upbB1 THR 90 HG23 -0.01 -0.00 -0.03 -0.04 1.22 1.14 1upbB1 GLY 91 H 0.23 0.26 -0.09 -0.55 8.43 8.29 1upbB1 GLY 91 HA2 0.09 0.02 0.53 -0.51 4.01 4.13 1upbB1 GLY 91 HA3 0.05 0.02 0.33 -0.51 4.01 3.90 1upbB1 ILE 92 H 0.05 0.40 -0.12 -0.55 8.25 8.03 1upbB1 ILE 92 HA 0.03 0.07 0.45 -0.75 4.18 3.97 1upbB1 ILE 92 HB -0.02 0.03 0.05 -0.04 1.89 1.92 1upbB1 ILE 92 HG12 0.05 0.03 -0.11 -0.04 1.49 1.42 1upbB1 ILE 92 HG13 0.03 0.00 -0.18 -0.04 1.21 1.02 1upbB1 ILE 92 HG23 -0.02 0.04 -0.09 -0.04 0.93 0.82 1upbB1 ILE 92 HD13 -0.09 -0.02 -0.20 -0.04 0.88 0.53 1upbB1 ALA 93 H 0.04 0.39 -0.30 -0.55 8.40 7.99 1upbB1 ALA 93 HA 0.01 0.14 0.45 -0.75 4.34 4.18 1upbB1 ALA 93 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 1upbB1 THR 94 H 0.09 0.38 -0.30 -0.55 8.28 7.90 1upbB1 THR 94 HA 0.05 -0.12 0.45 -0.75 4.39 4.01 1upbB1 THR 94 HB 0.06 0.27 0.13 -0.04 4.32 4.74 1upbB1 THR 94 HG23 0.12 -0.04 -0.10 -0.04 1.22 1.16 1upbB1 SER 95 H 0.02 0.42 -0.28 -0.55 8.46 8.08 1upbB1 SER 95 HA -0.00 0.00 0.28 -0.75 4.49 4.02 1upbB1 SER 95 HB2 -0.00 -0.05 0.02 -0.04 3.95 3.88 1upbB1 SER 95 HB3 0.01 0.11 0.18 -0.04 3.93 4.20 1upbB1 VAL 96 H 0.01 0.42 -0.08 -0.55 8.24 8.04 1upbB1 VAL 96 HA 0.01 0.15 0.58 -0.75 4.13 4.11 1upbB1 VAL 96 HB 0.01 0.22 0.17 -0.04 2.12 2.48 1upbB1 VAL 96 HG13 -0.00 -0.03 0.03 -0.04 0.97 0.92 1upbB1 VAL 96 HG23 0.01 -0.04 -0.17 -0.04 0.95 0.71 1upbB1 LEU 97 H -0.00 0.38 -0.13 -0.55 8.37 8.07 1upbB1 LEU 97 HA -0.01 0.15 0.60 -0.75 4.35 4.33 1upbB1 LEU 97 HB2 -0.01 0.11 0.03 -0.04 1.64 1.72 1upbB1 LEU 97 HB3 -0.03 -0.19 -0.29 -0.04 1.64 1.08 1upbB1 LEU 97 HG -0.01 0.02 -0.06 -0.04 1.64 1.55 1upbB1 LEU 97 HD13 -0.02 0.04 -0.09 -0.04 0.93 0.82 1upbB1 LEU 97 HD23 -0.02 0.02 0.00 -0.04 0.89 0.85 1upbB1 ASP 98 H -0.01 0.67 0.01 -0.55 8.40 8.52 1upbB1 ASP 98 HA -0.04 -0.09 0.80 -0.75 4.63 4.55 1upbB1 ASP 98 HB2 -0.01 0.22 -0.02 -0.04 2.71 2.86 1upbB1 ASP 98 HB3 -0.03 0.02 0.07 -0.04 2.70 2.72 1upbB1 ARG 99 H -0.01 0.21 -0.40 -0.55 8.46 7.70 1upbB1 ARG 99 HA -0.01 0.49 0.34 -0.75 4.34 4.41 1upbB1 ARG 99 HB2 -0.00 -0.00 0.27 -0.04 1.90 2.12 1upbB1 ARG 99 HB3 -0.00 -0.05 0.02 -0.04 1.80 1.73 1upbB1 ARG 99 HG2 -0.02 -0.08 -0.71 -0.04 1.67 0.82 1upbB1 ARG 99 HG3 -0.01 -0.19 -0.10 -0.04 1.67 1.32 1upbB1 ARG 99 HD2 -0.01 0.11 -0.06 -0.04 3.22 3.22 1upbB1 ARG 99 HD3 -0.01 0.23 -0.17 -0.04 3.22 3.22 1upbB1 SER 100 H -0.01 0.46 0.04 -0.55 8.46 8.40 1upbB1 SER 100 HA -0.02 0.20 0.43 -0.75 4.49 4.35 1upbB1 SER 100 HB2 -0.05 0.12 -0.08 -0.04 3.95 3.91 1upbB1 SER 100 HB3 -0.05 0.02 -0.29 -0.04 3.93 3.58 1upbB1 PRO 101 HA -0.00 0.33 0.60 -0.51 4.44 4.86 1upbB1 PRO 101 HB2 -0.02 -0.04 -0.02 -0.04 2.28 2.16 1upbB1 PRO 101 HB3 -0.02 0.12 -0.20 -0.04 2.02 1.89 1upbB1 PRO 101 HG2 -0.01 0.06 -0.25 -0.04 2.03 1.79 1upbB1 PRO 101 HG3 -0.01 0.14 -0.17 -0.04 2.03 1.94 1upbB1 PRO 101 HD2 -0.02 0.08 -0.10 -0.04 3.68 3.60 1upbB1 PRO 101 HD3 -0.01 0.13 -0.03 -0.04 3.65 3.70 1upbB1 VAL 102 H 0.01 0.34 0.06 -0.55 8.24 8.10 1upbB1 VAL 102 HA 0.03 0.19 0.81 -0.75 4.13 4.40 1upbB1 VAL 102 HB 0.02 -0.04 -0.03 -0.04 2.12 2.04 1upbB1 VAL 102 HG13 0.04 -0.05 -0.35 -0.04 0.97 0.57 1upbB1 VAL 102 HG23 -0.01 0.01 -0.47 -0.04 0.95 0.43 1upbB1 ILE 103 H 0.06 0.85 0.35 -0.55 8.25 8.96 1upbB1 ILE 103 HA 0.07 0.24 1.01 -0.75 4.18 4.75 1upbB1 ILE 103 HB 0.09 -0.06 0.21 -0.04 1.89 2.09 1upbB1 ILE 103 HG12 0.04 0.17 -0.01 -0.04 1.49 1.65 1upbB1 ILE 103 HG13 0.05 -0.02 -0.06 -0.04 1.21 1.14 1upbB1 ILE 103 HG23 0.07 -0.03 -0.10 -0.04 0.93 0.83 1upbB1 ILE 103 HD13 -0.00 -0.00 -0.31 -0.04 0.88 0.52 1upbB1 ALA 104 H 0.12 0.69 0.24 -0.55 8.40 8.91 1upbB1 ALA 104 HA 0.12 0.11 0.88 -0.75 4.34 4.70 1upbB1 ALA 104 HB3 0.19 -0.02 -0.07 -0.04 1.41 1.48 1upbB1 LEU 105 H 0.04 0.63 0.34 -0.55 8.37 8.83 1upbB1 LEU 105 HA -0.31 0.24 0.99 -0.75 4.35 4.52 1upbB1 LEU 105 HB2 -0.18 -0.03 0.11 -0.04 1.64 1.51 1upbB1 LEU 105 HB3 -0.50 -0.07 -0.01 -0.04 1.64 1.02 1upbB1 LEU 105 HG 0.09 0.03 -0.38 -0.04 1.64 1.33 1upbB1 LEU 105 HD13 0.43 0.00 -0.14 -0.04 0.93 1.18 1upbB1 LEU 105 HD23 -0.01 0.01 -0.13 -0.04 0.89 0.72 1upbB1 ALA 106 H -0.49 0.60 0.33 -0.55 8.40 8.30 1upbB1 ALA 106 HA -0.52 0.31 0.89 -0.75 4.34 4.26 1upbB1 ALA 106 HB3 0.09 0.00 -0.08 -0.04 1.41 1.38 1upbB1 ALA 107 H -0.29 0.39 0.24 -0.55 8.40 8.19 1upbB1 ALA 107 HA -0.13 0.28 0.61 -0.75 4.34 4.35 1upbB1 ALA 107 HB3 0.04 -0.06 0.15 -0.04 1.41 1.49 1upbB1 GLN 108 H -0.04 0.60 0.20 -0.55 8.47 8.68 1upbB1 GLN 108 HA -0.03 0.04 0.62 -0.75 4.36 4.24 1upbB1 GLN 108 HB2 -0.05 0.03 -0.18 -0.04 2.15 1.92 1upbB1 GLN 108 HB3 -0.05 -0.01 -0.29 -0.04 2.02 1.62 1upbB1 GLN 108 HG2 -0.05 0.04 -0.02 -0.04 2.40 2.33 1upbB1 GLN 108 HG3 -0.06 0.19 -0.01 -0.04 2.39 2.48 1upbB1 GLN 108 HE21 -0.01 0.44 0.28 -0.04 6.97 7.64 1upbB1 GLN 108 HE22 -0.01 -0.02 0.10 -0.04 7.69 7.71 1upbB1 SER 109 H -0.04 0.13 0.11 -0.55 8.46 8.11 1upbB1 SER 109 HA -0.03 0.02 0.51 -0.75 4.49 4.23 1upbB1 SER 109 HB2 -0.07 -0.00 -0.08 -0.04 3.95 3.75 1upbB1 SER 109 HB3 -0.06 0.12 -0.04 -0.04 3.93 3.90 1upbB1 GLU 110 H -0.06 0.16 0.17 -0.55 8.60 8.32 1upbB1 GLU 110 HA -0.05 -0.20 0.53 -0.75 4.29 3.82 1upbB1 GLU 110 HB2 -0.25 0.07 0.10 -0.04 2.09 1.97 1upbB1 GLU 110 HB3 -0.25 0.02 0.01 -0.04 1.99 1.74 1upbB1 GLU 110 HG2 0.05 0.13 0.05 -0.04 2.34 2.52 1upbB1 GLU 110 HG3 0.02 -0.14 0.10 -0.04 2.34 2.28 1upbB1 SER 111 H -0.02 0.03 0.19 -0.55 8.46 8.12 1upbB1 SER 111 HA -0.08 0.14 0.28 -0.75 4.49 4.08 1upbB1 SER 111 HB2 -0.01 0.13 0.06 -0.04 3.95 4.09 1upbB1 SER 111 HB3 -0.01 0.03 0.17 -0.04 3.93 4.08 1upbB1 HIS 112 H 0.09 0.02 -0.14 -0.55 8.41 7.83 1upbB1 HIS 112 HA -0.06 0.17 0.53 -0.75 4.63 4.52 1upbB1 HIS 112 HB2 0.01 0.07 0.11 -0.04 3.26 3.41 1upbB1 HIS 112 HB3 -0.01 0.01 0.08 -0.04 3.20 3.24 1upbB1 HIS 112 HD2 0.04 0.05 -0.12 -0.04 6.97 6.89 1upbB1 HIS 112 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.67 1upbB1 ASP 113 H -0.35 0.53 -0.51 -0.55 8.40 7.52 1upbB1 ASP 113 HA -0.05 0.20 0.65 -0.75 4.63 4.68 1upbB1 ASP 113 HB2 -0.39 -0.07 -0.13 -0.04 2.71 2.09 1upbB1 ASP 113 HB3 -0.20 -0.05 0.02 -0.04 2.70 2.43 1upbB1 ILE 114 H -0.40 0.33 -0.24 -0.55 8.25 7.39 1upbB1 ILE 114 HA -0.17 -0.04 0.61 -0.75 4.18 3.82 1upbB1 ILE 114 HB -0.24 0.13 0.17 -0.04 1.89 1.91 1upbB1 ILE 114 HG12 -0.11 -0.14 -0.11 -0.04 1.49 1.09 1upbB1 ILE 114 HG13 -0.16 0.10 -0.27 -0.04 1.21 0.84 1upbB1 ILE 114 HG23 -0.11 -0.02 -0.10 -0.04 0.93 0.66 1upbB1 ILE 114 HD13 -0.08 0.01 -0.01 -0.04 0.88 0.75 1upbB1 PHE 115 H -0.00 0.22 0.01 -0.55 8.34 8.01 1upbB1 PHE 115 HA -0.00 0.24 0.64 -0.75 4.62 4.75 1upbB1 PHE 115 HB2 -0.00 -0.17 0.14 -0.04 3.15 3.08 1upbB1 PHE 115 HB3 0.00 0.08 0.04 -0.04 3.06 3.13 1upbB1 PHE 115 HD2 -0.00 -0.00 -0.07 -0.04 7.28 7.16 1upbB1 PHE 115 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 1upbB1 PHE 115 HZ 0.02 0.02 -0.02 -0.04 7.32 7.29 1upbB1 PRO 116 HA 0.03 0.05 0.25 -0.51 4.44 4.26 1upbB1 PRO 116 HB2 0.03 0.11 0.00 -0.04 2.28 2.37 1upbB1 PRO 116 HB3 0.01 -0.17 -0.09 -0.04 2.02 1.73 1upbB1 PRO 116 HG2 0.00 0.08 -0.03 -0.04 2.03 2.05 1upbB1 PRO 116 HG3 -0.01 -0.02 -0.18 -0.04 2.03 1.78 1upbB1 PRO 116 HD2 0.06 0.18 0.07 -0.04 3.68 3.94 1upbB1 PRO 116 HD3 -0.03 0.20 -0.33 -0.04 3.65 3.45 1upbB1 ASN 117 H 0.03 0.67 0.38 -0.55 8.53 9.06 1upbB1 ASN 117 HA 0.02 -0.01 0.36 -0.75 4.76 4.38 1upbB1 ASN 117 HB2 0.03 0.23 0.13 -0.04 2.88 3.23 1upbB1 ASN 117 HB3 0.02 -0.01 0.21 -0.04 2.79 2.97 1upbB1 ASN 117 HD21 0.01 -0.03 -0.04 -0.04 7.03 6.92 1upbB1 ASN 117 HD22 0.01 0.07 -0.05 -0.04 7.74 7.73 1upbB1 ASP 118 H 0.07 0.24 -0.12 -0.55 8.40 8.05 1upbB1 ASP 118 HA 0.03 0.14 0.78 -0.75 4.63 4.83 1upbB1 ASP 118 HB2 0.10 0.01 -0.08 -0.04 2.71 2.70 1upbB1 ASP 118 HB3 0.01 -0.05 -0.07 -0.04 2.70 2.55 1upbB1 THR 119 H 0.15 0.45 0.25 -0.55 8.28 8.59 1upbB1 THR 119 HA 0.11 0.06 0.68 -0.75 4.39 4.48 1upbB1 THR 119 HB 0.09 -0.13 0.18 -0.04 4.32 4.42 1upbB1 THR 119 HG23 0.06 0.05 0.02 -0.04 1.22 1.32 1upbB1 HIS 120 H 0.17 0.13 0.19 -0.55 8.41 8.35 1upbB1 HIS 120 HA 0.02 0.04 0.44 -0.75 4.63 4.37 1upbB1 HIS 120 HB2 0.02 0.08 0.17 -0.04 3.26 3.49 1upbB1 HIS 120 HB3 0.02 -0.03 0.18 -0.04 3.20 3.33 1upbB1 HIS 120 HD2 0.02 -0.03 -0.03 -0.04 6.97 6.89 1upbB1 HIS 120 HE1 0.01 0.02 -0.00 -0.04 7.75 7.74 1upbB1 GLN 121 H -0.11 0.18 0.17 -0.55 8.47 8.17 1upbB1 GLN 121 HA -0.14 0.03 0.30 -0.75 4.36 3.79 1upbB1 GLN 121 HB2 -0.32 0.19 -0.23 -0.04 2.15 1.75 1upbB1 GLN 121 HB3 -0.16 -0.10 0.07 -0.04 2.02 1.79 1upbB1 GLN 121 HG2 -0.27 0.03 0.03 -0.04 2.40 2.15 1upbB1 GLN 121 HG3 -1.16 -0.00 -0.16 -0.04 2.39 1.03 1upbB1 GLN 121 HE21 -0.03 -0.02 0.02 -0.04 6.97 6.90 1upbB1 GLN 121 HE22 -0.08 0.03 0.02 -0.04 7.69 7.63 1upbB1 CYS 122 H -0.02 0.54 -0.29 -0.55 8.50 8.18 1upbB1 CYS 122 HA -0.03 0.00 0.68 -0.75 4.58 4.49 1upbB1 CYS 122 HB2 0.00 0.06 -0.10 -0.04 2.97 2.89 1upbB1 CYS 122 HB3 0.03 0.12 0.13 -0.04 2.97 3.21 1upbB1 LEU 123 H -0.01 0.15 0.31 -0.55 8.37 8.27 1upbB1 LEU 123 HA -0.00 0.17 0.91 -0.75 4.35 4.68 1upbB1 LEU 123 HB2 -0.01 -0.05 0.04 -0.04 1.64 1.57 1upbB1 LEU 123 HB3 -0.02 0.08 -0.02 -0.04 1.64 1.64 1upbB1 LEU 123 HG -0.02 -0.08 -0.32 -0.04 1.64 1.18 1upbB1 LEU 123 HD13 -0.02 0.03 -0.13 -0.04 0.93 0.77 1upbB1 LEU 123 HD23 -0.01 0.05 -0.03 -0.04 0.89 0.87 1upbB1 ASP 124 H -0.01 0.25 0.06 -0.55 8.40 8.16 1upbB1 ASP 124 HA -0.00 0.12 0.65 -0.75 4.63 4.64 1upbB1 ASP 124 HB2 -0.00 0.07 0.11 -0.04 2.71 2.85 1upbB1 ASP 124 HB3 -0.01 0.05 0.19 -0.04 2.70 2.90 1upbB1 SER 125 H 0.02 0.41 0.09 -0.55 8.46 8.44 1upbB1 SER 125 HA -0.04 0.06 0.13 -0.75 4.49 3.89 1upbB1 SER 125 HB2 0.20 -0.01 0.06 -0.04 3.95 4.16 1upbB1 SER 125 HB3 0.25 0.08 -0.05 -0.04 3.93 4.18 1upbB1 VAL 126 H 0.08 0.08 -0.18 -0.55 8.24 7.67 1upbB1 VAL 126 HA 0.17 0.11 0.18 -0.75 4.13 3.84 1upbB1 VAL 126 HB 0.02 -0.04 -0.02 -0.04 2.12 2.03 1upbB1 VAL 126 HG13 -0.01 0.04 -0.24 -0.04 0.97 0.73 1upbB1 VAL 126 HG23 0.06 -0.02 -0.20 -0.04 0.95 0.75 1upbB1 ALA 127 H -0.01 0.03 -0.34 -0.55 8.40 7.54 1upbB1 ALA 127 HA -0.02 0.12 0.32 -0.75 4.34 4.01 1upbB1 ALA 127 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 1upbB1 ILE 128 H -0.05 0.31 -0.21 -0.55 8.25 7.75 1upbB1 ILE 128 HA -0.06 0.09 0.49 -0.75 4.18 3.95 1upbB1 ILE 128 HB -0.10 0.00 0.02 -0.04 1.89 1.77 1upbB1 ILE 128 HG12 -0.04 0.03 -0.04 -0.04 1.49 1.40 1upbB1 ILE 128 HG13 -0.04 0.02 -0.05 -0.04 1.21 1.10 1upbB1 ILE 128 HG23 -0.09 -0.01 -0.17 -0.04 0.93 0.63 1upbB1 ILE 128 HD13 -0.03 -0.06 -0.21 -0.04 0.88 0.53 1upbB1 VAL 129 H -0.18 0.42 -0.17 -0.55 8.24 7.76 1upbB1 VAL 129 HA -0.18 0.10 0.33 -0.75 4.13 3.63 1upbB1 VAL 129 HB -0.60 0.05 -0.03 -0.04 2.12 1.49 1upbB1 VAL 129 HG13 -0.41 0.01 -0.17 -0.04 0.97 0.35 1upbB1 VAL 129 HG23 -0.67 -0.04 -0.13 -0.04 0.95 0.07 1upbB1 ALA 130 H -0.07 0.32 -0.24 -0.55 8.40 7.86 1upbB1 ALA 130 HA -0.02 -0.00 0.18 -0.75 4.34 3.74 1upbB1 ALA 130 HB3 -0.03 0.01 0.02 -0.04 1.41 1.38 1upbB1 PRO 131 HA -0.01 0.10 0.50 -0.51 4.44 4.52 1upbB1 PRO 131 HB2 -0.03 0.02 -0.09 -0.04 2.28 2.14 1upbB1 PRO 131 HB3 -0.02 -0.03 0.08 -0.04 2.02 2.01 1upbB1 PRO 131 HG2 -0.03 0.03 0.02 -0.04 2.03 2.00 1upbB1 PRO 131 HG3 -0.02 -0.03 0.01 -0.04 2.03 1.95 1upbB1 PRO 131 HD2 -0.06 0.29 -0.43 -0.04 3.68 3.45 1upbB1 PRO 131 HD3 -0.04 0.06 -0.12 -0.04 3.65 3.51 1upbB1 MET 132 H -0.04 0.34 -0.54 -0.55 8.47 7.69 1upbB1 MET 132 HA -0.01 0.17 0.78 -0.75 4.52 4.70 1upbB1 MET 132 HB2 -0.02 -0.06 0.12 -0.04 2.15 2.15 1upbB1 MET 132 HB3 -0.03 -0.05 -0.06 -0.04 2.03 1.85 1upbB1 MET 132 HG2 -0.07 0.03 -0.03 -0.04 2.63 2.52 1upbB1 MET 132 HG3 -0.06 0.13 -0.16 -0.04 2.56 2.43 1upbB1 MET 132 HE3 -0.06 -0.01 -0.08 -0.04 2.10 1.91 1upbB1 SER 133 H -0.00 0.40 -0.15 -0.55 8.46 8.16 1upbB1 SER 133 HA 0.03 0.16 0.70 -0.75 4.49 4.63 1upbB1 SER 133 HB2 0.08 0.07 0.12 -0.04 3.95 4.18 1upbB1 SER 133 HB3 0.01 -0.05 -0.20 -0.04 3.93 3.64 1upbB1 LYS 134 H 0.07 0.83 0.29 -0.55 8.42 9.06 1upbB1 LYS 134 HA 0.05 0.10 0.57 -0.75 4.32 4.29 1upbB1 LYS 134 HB2 0.08 -0.07 -0.28 -0.04 1.87 1.56 1upbB1 LYS 134 HB3 0.05 0.02 -0.08 -0.04 1.79 1.74 1upbB1 LYS 134 HG2 0.04 -0.11 -0.16 -0.04 1.46 1.18 1upbB1 LYS 134 HG3 0.02 0.19 -0.11 -0.04 1.46 1.53 1upbB1 LYS 134 HD2 0.03 -0.15 -0.15 -0.04 1.69 1.38 1upbB1 LYS 134 HD3 0.02 0.15 -0.10 -0.04 1.68 1.71 1upbB1 LYS 134 HE2 0.03 -0.19 0.02 -0.04 2.99 2.81 1upbB1 LYS 134 HE3 0.01 -0.11 -0.02 -0.04 2.99 2.83 1upbB1 TYR 135 H 0.15 0.20 -0.05 -0.55 8.29 8.03 1upbB1 TYR 135 HA 0.02 0.05 0.56 -0.75 4.56 4.45 1upbB1 TYR 135 HB2 0.01 0.22 -0.23 -0.04 3.06 3.03 1upbB1 TYR 135 HB3 0.02 -0.04 -0.05 -0.04 2.98 2.87 1upbB1 TYR 135 HD2 0.02 -0.01 -0.14 -0.04 7.15 6.98 1upbB1 TYR 135 HE2 -0.01 -0.02 -0.12 -0.04 6.85 6.66 1upbB1 ALA 136 H -0.38 0.26 0.09 -0.55 8.40 7.82 1upbB1 ALA 136 HA 0.06 0.25 0.81 -0.75 4.34 4.71 1upbB1 ALA 136 HB3 0.07 0.01 -0.10 -0.04 1.41 1.34 1upbB1 VAL 137 H -0.12 0.55 0.26 -0.55 8.24 8.38 1upbB1 VAL 137 HA -0.14 0.10 0.82 -0.75 4.13 4.16 1upbB1 VAL 137 HB -0.48 0.06 -0.26 -0.04 2.12 1.39 1upbB1 VAL 137 HG13 -0.00 0.02 -0.15 -0.04 0.97 0.80 1upbB1 VAL 137 HG23 -0.08 0.03 -0.01 -0.04 0.95 0.85 1upbB1 GLU 138 H -0.07 0.21 0.16 -0.55 8.60 8.36 1upbB1 GLU 138 HA -0.12 0.15 1.05 -0.75 4.29 4.62 1upbB1 GLU 138 HB2 -0.04 -0.12 0.03 -0.04 2.09 1.92 1upbB1 GLU 138 HB3 -0.05 0.01 0.11 -0.04 1.99 2.02 1upbB1 GLU 138 HG2 -0.05 0.27 -0.26 -0.04 2.34 2.25 1upbB1 GLU 138 HG3 -0.06 -0.08 -0.05 -0.04 2.34 2.11 1upbB1 LEU 139 H -0.09 0.69 0.28 -0.55 8.37 8.70 1upbB1 LEU 139 HA -0.04 0.02 0.48 -0.75 4.35 4.05 1upbB1 LEU 139 HB2 -0.05 0.08 0.04 -0.04 1.64 1.67 1upbB1 LEU 139 HB3 -0.05 -0.05 0.15 -0.04 1.64 1.65 1upbB1 LEU 139 HG -0.01 -0.07 -0.46 -0.04 1.64 1.05 1upbB1 LEU 139 HD13 -0.02 0.01 -0.15 -0.04 0.93 0.73 1upbB1 LEU 139 HD23 -0.00 0.00 -0.19 -0.04 0.89 0.66 1upbB1 GLN 140 H -0.02 0.03 0.17 -0.55 8.47 8.09 1upbB1 GLN 140 HA -0.01 0.16 0.94 -0.75 4.36 4.70 1upbB1 GLN 140 HB2 -0.01 -0.00 0.06 -0.04 2.15 2.15 1upbB1 GLN 140 HB3 -0.01 -0.00 0.02 -0.04 2.02 1.99 1upbB1 GLN 140 HG2 -0.03 0.04 -0.29 -0.04 2.40 2.08 1upbB1 GLN 140 HG3 -0.03 0.21 -0.18 -0.04 2.39 2.35 1upbB1 GLN 140 HE21 -0.01 0.00 -0.00 -0.04 6.97 6.91 1upbB1 GLN 140 HE22 -0.02 0.03 0.01 -0.04 7.69 7.67 1upbB1 ARG 141 H -0.01 0.10 0.11 -0.55 8.46 8.10 1upbB1 ARG 141 HA 0.04 0.24 0.84 -0.75 4.34 4.71 1upbB1 ARG 141 HB2 0.00 -0.03 0.13 -0.04 1.90 1.96 1upbB1 ARG 141 HB3 0.14 0.02 0.02 -0.04 1.80 1.93 1upbB1 ARG 141 HG2 0.06 0.04 0.01 -0.04 1.67 1.74 1upbB1 ARG 141 HG3 0.03 0.00 -0.33 -0.04 1.67 1.33 1upbB1 ARG 141 HD2 0.09 0.02 -0.01 -0.04 3.22 3.28 1upbB1 ARG 141 HD3 0.04 0.03 -0.03 -0.04 3.22 3.22 1upbB1 PRO 142 HA 0.03 0.01 0.21 -0.51 4.44 4.18 1upbB1 PRO 142 HB2 0.07 0.24 0.05 -0.04 2.28 2.60 1upbB1 PRO 142 HB3 0.04 0.14 0.10 -0.04 2.02 2.26 1upbB1 PRO 142 HG2 0.04 -0.02 0.09 -0.04 2.03 2.10 1upbB1 PRO 142 HG3 0.03 0.01 0.13 -0.04 2.03 2.16 1upbB1 PRO 142 HD2 0.07 0.14 0.17 -0.04 3.68 4.02 1upbB1 PRO 142 HD3 0.04 0.17 0.11 -0.04 3.65 3.93 1upbB1 HIS 143 H 0.29 0.18 -0.15 -0.55 8.41 8.18 1upbB1 HIS 143 HA 0.01 0.08 0.23 -0.75 4.63 4.20 1upbB1 HIS 143 HB2 0.01 0.06 0.06 -0.04 3.26 3.35 1upbB1 HIS 143 HB3 0.01 0.04 -0.13 -0.04 3.20 3.07 1upbB1 HIS 143 HD2 0.01 0.03 -0.06 -0.04 6.97 6.90 1upbB1 HIS 143 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.66 1upbB1 GLU 144 H -0.26 0.43 -0.27 -0.55 8.60 7.94 1upbB1 GLU 144 HA -0.28 0.10 0.48 -0.75 4.29 3.83 1upbB1 GLU 144 HB2 -0.13 0.04 0.08 -0.04 2.09 2.03 1upbB1 GLU 144 HB3 -0.12 -0.02 0.10 -0.04 1.99 1.92 1upbB1 GLU 144 HG2 -0.36 0.05 0.01 -0.04 2.34 2.00 1upbB1 GLU 144 HG3 -0.60 -0.04 0.01 -0.04 2.34 1.67 1upbB1 ILE 145 H -0.04 0.48 -0.35 -0.55 8.25 7.80 1upbB1 ILE 145 HA -0.01 -0.02 0.32 -0.75 4.18 3.72 1upbB1 ILE 145 HB 0.01 0.02 0.07 -0.04 1.89 1.94 1upbB1 ILE 145 HG12 0.04 0.02 -0.07 -0.04 1.49 1.44 1upbB1 ILE 145 HG13 0.04 0.05 -0.15 -0.04 1.21 1.11 1upbB1 ILE 145 HG23 0.03 0.06 -0.11 -0.04 0.93 0.87 1upbB1 ILE 145 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.77 1upbB1 THR 146 H -0.01 0.28 -0.30 -0.55 8.28 7.71 1upbB1 THR 146 HA 0.01 0.10 0.38 -0.75 4.39 4.13 1upbB1 THR 146 HB 0.00 -0.00 0.14 -0.04 4.32 4.42 1upbB1 THR 146 HG23 0.00 0.02 -0.09 -0.04 1.22 1.12 1upbB1 ASP 147 H -0.02 0.13 -0.12 -0.55 8.40 7.83 1upbB1 ASP 147 HA 0.01 0.13 0.49 -0.75 4.63 4.51 1upbB1 ASP 147 HB2 -0.00 0.02 0.08 -0.04 2.71 2.77 1upbB1 ASP 147 HB3 -0.01 0.00 0.09 -0.04 2.70 2.73 1upbB1 LEU 148 H 0.00 0.46 -0.21 -0.55 8.37 8.08 1upbB1 LEU 148 HA 0.08 0.04 0.50 -0.75 4.35 4.22 1upbB1 LEU 148 HB2 0.02 0.06 0.06 -0.04 1.64 1.74 1upbB1 LEU 148 HB3 0.09 -0.02 -0.10 -0.04 1.64 1.57 1upbB1 LEU 148 HG 0.00 0.17 -0.09 -0.04 1.64 1.68 1upbB1 LEU 148 HD13 -0.01 -0.04 -0.18 -0.04 0.93 0.65 1upbB1 LEU 148 HD23 0.08 -0.01 -0.09 -0.04 0.89 0.83 1upbB1 VAL 149 H 0.03 0.61 -0.08 -0.55 8.24 8.25 1upbB1 VAL 149 HA 0.04 0.00 0.42 -0.75 4.13 3.83 1upbB1 VAL 149 HB 0.06 0.17 0.12 -0.04 2.12 2.42 1upbB1 VAL 149 HG13 0.17 0.00 -0.23 -0.04 0.97 0.87 1upbB1 VAL 149 HG23 0.06 0.02 -0.01 -0.04 0.95 0.98 1upbB1 ASP 150 H 0.05 0.39 -0.22 -0.55 8.40 8.07 1upbB1 ASP 150 HA 0.18 0.10 0.37 -0.75 4.63 4.53 1upbB1 ASP 150 HB2 0.02 -0.01 0.11 -0.04 2.71 2.80 1upbB1 ASP 150 HB3 0.05 0.04 -0.02 -0.04 2.70 2.73 1upbB1 SER 151 H -0.08 0.49 -0.14 -0.55 8.46 8.18 1upbB1 SER 151 HA -0.18 0.05 0.49 -0.75 4.49 4.09 1upbB1 SER 151 HB2 -0.20 0.04 0.11 -0.04 3.95 3.87 1upbB1 SER 151 HB3 -0.33 -0.05 0.01 -0.04 3.93 3.52 1upbB1 ALA 152 H -0.30 0.50 -0.33 -0.55 8.40 7.72 1upbB1 ALA 152 HA -0.64 -0.04 0.39 -0.75 4.34 3.30 1upbB1 ALA 152 HB3 -0.02 0.02 -0.00 -0.04 1.41 1.37 1upbB1 VAL 153 H -0.15 0.57 -0.11 -0.55 8.24 8.00 1upbB1 VAL 153 HA -0.12 0.03 0.43 -0.75 4.13 3.71 1upbB1 VAL 153 HB -0.35 0.09 0.15 -0.04 2.12 1.97 1upbB1 VAL 153 HG13 -0.37 0.00 -0.09 -0.04 0.97 0.47 1upbB1 VAL 153 HG23 -0.26 0.02 0.00 -0.04 0.95 0.66 1upbB1 ASN 154 H -0.17 0.55 -0.14 -0.55 8.53 8.23 1upbB1 ASN 154 HA -0.09 0.05 0.34 -0.75 4.76 4.31 1upbB1 ASN 154 HB2 -0.13 0.03 0.18 -0.04 2.88 2.92 1upbB1 ASN 154 HB3 -0.07 -0.07 -0.01 -0.04 2.79 2.60 1upbB1 ASN 154 HD21 -0.03 -0.03 -0.07 -0.04 7.03 6.87 1upbB1 ASN 154 HD22 -0.06 -0.10 -0.04 -0.04 7.74 7.50 1upbB1 ALA 155 H -0.18 0.44 -0.23 -0.55 8.40 7.89 1upbB1 ALA 155 HA -0.03 0.03 0.39 -0.75 4.34 3.98 1upbB1 ALA 155 HB3 -0.02 -0.00 -0.02 -0.04 1.41 1.33 1upbB1 ALA 156 H -0.07 0.49 -0.17 -0.55 8.40 8.11 1upbB1 ALA 156 HA 0.00 0.07 0.49 -0.75 4.34 4.15 1upbB1 ALA 156 HB3 -0.02 -0.05 0.14 -0.04 1.41 1.44 1upbB1 MET 157 H -0.06 0.55 -0.25 -0.55 8.47 8.16 1upbB1 MET 157 HA -0.03 0.06 0.47 -0.75 4.52 4.27 1upbB1 MET 157 HB2 -0.06 0.13 0.10 -0.04 2.15 2.28 1upbB1 MET 157 HB3 -0.04 -0.11 0.16 -0.04 2.03 2.00 1upbB1 MET 157 HG2 -0.06 -0.05 -0.01 -0.04 2.63 2.46 1upbB1 MET 157 HG3 -0.07 -0.01 0.02 -0.04 2.56 2.46 1upbB1 MET 157 HE3 -0.02 0.05 -0.16 -0.04 2.10 1.94 1upbB1 THR 158 H -0.02 0.37 -0.62 -0.55 8.28 7.45 1upbB1 THR 158 HA -0.02 0.07 0.94 -0.75 4.39 4.63 1upbB1 THR 158 HB -0.01 0.11 0.06 -0.04 4.32 4.44 1upbB1 THR 158 HG23 -0.01 -0.00 -0.13 -0.04 1.22 1.04 1upbB1 GLU 159 H -0.02 0.68 0.22 -0.55 8.60 8.94 1upbB1 GLU 159 HA -0.01 -0.14 0.26 -0.75 4.29 3.65 1upbB1 GLU 159 HB2 -0.02 0.02 0.18 -0.04 2.09 2.23 1upbB1 GLU 159 HB3 -0.01 -0.10 0.02 -0.04 1.99 1.86 1upbB1 GLU 159 HG2 -0.02 0.19 -0.06 -0.04 2.34 2.41 1upbB1 GLU 159 HG3 -0.02 -0.12 -0.01 -0.04 2.34 2.15 1upbB1 PRO 160 HA -0.00 -0.12 0.42 -0.51 4.44 4.22 1upbB1 PRO 160 HB2 0.00 0.20 0.02 -0.04 2.28 2.46 1upbB1 PRO 160 HB3 -0.00 -0.11 0.10 -0.04 2.02 1.96 1upbB1 PRO 160 HG2 0.01 0.05 0.11 -0.04 2.03 2.16 1upbB1 PRO 160 HG3 0.01 -0.09 0.09 -0.04 2.03 1.99 1upbB1 PRO 160 HD2 0.00 0.13 0.27 -0.04 3.68 4.05 1upbB1 PRO 160 HD3 0.00 0.01 0.24 -0.04 3.65 3.86 1upbB1 VAL 161 H -0.00 -0.08 0.04 -0.55 8.24 7.65 1upbB1 VAL 161 HA -0.00 0.42 0.24 -0.75 4.13 4.03 1upbB1 VAL 161 HB -0.01 0.07 -0.10 -0.04 2.12 2.04 1upbB1 VAL 161 HG13 -0.01 -0.03 -0.18 -0.04 0.97 0.71 1upbB1 VAL 161 HG23 -0.00 -0.08 -0.31 -0.04 0.95 0.52 1upbB1 GLY 162 H 0.00 0.52 0.27 -0.55 8.43 8.67 1upbB1 GLY 162 HA2 0.01 0.06 0.64 -0.51 4.01 4.21 1upbB1 GLY 162 HA3 0.01 0.04 0.23 -0.51 4.01 3.79 1upbB1 PRO 163 HA 0.04 0.29 0.93 -0.51 4.44 5.20 1upbB1 PRO 163 HB2 0.06 -0.07 0.00 -0.04 2.28 2.24 1upbB1 PRO 163 HB3 0.04 -0.06 0.13 -0.04 2.02 2.09 1upbB1 PRO 163 HG2 0.03 0.06 0.27 -0.04 2.03 2.34 1upbB1 PRO 163 HG3 0.02 0.18 0.23 -0.04 2.03 2.42 1upbB1 PRO 163 HD2 0.02 0.11 0.22 -0.04 3.68 3.99 1upbB1 PRO 163 HD3 0.01 0.08 -0.25 -0.04 3.65 3.45 1upbB1 SER 164 H 0.08 0.66 0.51 -0.55 8.46 9.16 1upbB1 SER 164 HA 0.19 0.15 0.97 -0.75 4.49 5.05 1upbB1 SER 164 HB2 0.07 0.00 0.14 -0.04 3.95 4.12 1upbB1 SER 164 HB3 0.24 -0.10 0.03 -0.04 3.93 4.06 1upbB1 PHE 165 H 0.29 0.71 0.33 -0.55 8.34 9.12 1upbB1 PHE 165 HA 0.02 0.34 0.85 -0.75 4.62 5.08 1upbB1 PHE 165 HB2 0.00 0.04 -0.09 -0.04 3.15 3.05 1upbB1 PHE 165 HB3 -0.01 -0.02 0.16 -0.04 3.06 3.15 1upbB1 PHE 165 HD2 -0.04 0.00 -0.22 -0.04 7.28 6.98 1upbB1 PHE 165 HE2 -0.08 -0.13 -0.35 -0.04 7.38 6.78 1upbB1 PHE 165 HZ -0.08 -0.11 -0.16 -0.04 7.32 6.93 1upbB1 ILE 166 H -0.49 0.63 0.36 -0.55 8.25 8.20 1upbB1 ILE 166 HA -0.35 0.26 0.98 -0.75 4.18 4.31 1upbB1 ILE 166 HB -0.18 -0.02 0.08 -0.04 1.89 1.72 1upbB1 ILE 166 HG12 0.08 0.06 -0.22 -0.04 1.49 1.36 1upbB1 ILE 166 HG13 0.02 0.03 -0.45 -0.04 1.21 0.76 1upbB1 ILE 166 HG23 -0.12 -0.02 -0.19 -0.04 0.93 0.56 1upbB1 ILE 166 HD13 0.04 0.01 -0.29 -0.04 0.88 0.60 1upbB1 SER 167 H -0.46 0.63 0.35 -0.55 8.46 8.44 1upbB1 SER 167 HA -0.45 0.31 0.85 -0.75 4.49 4.45 1upbB1 SER 167 HB2 -0.12 -0.02 -0.02 -0.04 3.95 3.75 1upbB1 SER 167 HB3 -0.13 -0.06 0.14 -0.04 3.93 3.84 1upbB1 LEU 168 H -0.18 0.41 0.12 -0.55 8.37 8.17 1upbB1 LEU 168 HA -0.09 0.18 0.76 -0.75 4.35 4.45 1upbB1 LEU 168 HB2 -0.16 -0.10 0.01 -0.04 1.64 1.35 1upbB1 LEU 168 HB3 -0.04 -0.00 -0.10 -0.04 1.64 1.46 1upbB1 LEU 168 HG -0.28 0.08 -0.45 -0.04 1.64 0.95 1upbB1 LEU 168 HD13 -0.30 -0.01 -0.19 -0.04 0.93 0.39 1upbB1 LEU 168 HD23 -0.06 0.03 -0.22 -0.04 0.89 0.59 1upbB1 PRO 169 HA -0.04 0.23 0.37 -0.51 4.44 4.49 1upbB1 PRO 169 HB2 -0.02 -0.15 0.14 -0.04 2.28 2.21 1upbB1 PRO 169 HB3 -0.04 0.08 0.13 -0.04 2.02 2.15 1upbB1 PRO 169 HG2 -0.04 0.23 0.11 -0.04 2.03 2.29 1upbB1 PRO 169 HG3 -0.05 0.03 0.01 -0.04 2.03 1.98 1upbB1 PRO 169 HD2 -0.04 0.11 0.22 -0.04 3.68 3.93 1upbB1 PRO 169 HD3 -0.07 0.22 -0.00 -0.04 3.65 3.75 1upbB1 VAL 170 H -0.01 0.42 0.13 -0.55 8.24 8.23 1upbB1 VAL 170 HA 0.04 0.12 0.30 -0.75 4.13 3.83 1upbB1 VAL 170 HB 0.02 -0.10 0.12 -0.04 2.12 2.12 1upbB1 VAL 170 HG13 0.04 0.03 -0.10 -0.04 0.97 0.89 1upbB1 VAL 170 HG23 0.04 0.07 0.11 -0.04 0.95 1.12 1upbB1 ASP 171 H 0.02 -0.03 -0.12 -0.55 8.40 7.72 1upbB1 ASP 171 HA 0.04 0.19 0.54 -0.75 4.63 4.65 1upbB1 ASP 171 HB2 0.07 0.12 0.04 -0.04 2.71 2.90 1upbB1 ASP 171 HB3 0.09 0.00 0.11 -0.04 2.70 2.87 1upbB1 LEU 172 H 0.02 0.11 -0.23 -0.55 8.37 7.72 1upbB1 LEU 172 HA 0.03 0.09 0.43 -0.75 4.35 4.14 1upbB1 LEU 172 HB2 0.00 0.12 0.02 -0.04 1.64 1.75 1upbB1 LEU 172 HB3 0.01 0.00 -0.11 -0.04 1.64 1.51 1upbB1 LEU 172 HG 0.02 -0.23 0.03 -0.04 1.64 1.41 1upbB1 LEU 172 HD13 -0.00 0.02 -0.15 -0.04 0.93 0.76 1upbB1 LEU 172 HD23 0.03 0.01 -0.05 -0.04 0.89 0.83 1upbB1 LEU 173 H 0.02 0.42 -0.16 -0.55 8.37 8.11 1upbB1 LEU 173 HA 0.04 0.04 0.35 -0.75 4.35 4.03 1upbB1 LEU 173 HB2 0.05 0.03 -0.09 -0.04 1.64 1.58 1upbB1 LEU 173 HB3 0.05 0.07 0.00 -0.04 1.64 1.72 1upbB1 LEU 173 HG 0.07 0.04 -0.25 -0.04 1.64 1.46 1upbB1 LEU 173 HD13 0.14 -0.01 -0.14 -0.04 0.93 0.89 1upbB1 LEU 173 HD23 0.26 -0.01 -0.11 -0.04 0.89 0.99 1upbB1 GLY 174 H 0.02 0.24 -0.45 -0.55 8.43 7.71 1upbB1 GLY 174 HA2 0.00 0.16 0.67 -0.51 4.01 4.33 1upbB1 GLY 174 HA3 0.01 0.02 0.35 -0.51 4.01 3.88 1upbB1 SER 175 H 0.02 0.32 -0.38 -0.55 8.46 7.88 1upbB1 SER 175 HA 0.01 0.12 0.77 -0.75 4.49 4.64 1upbB1 SER 175 HB2 0.02 0.09 0.12 -0.04 3.95 4.13 1upbB1 SER 175 HB3 0.02 0.11 0.23 -0.04 3.93 4.25 1upbB1 SER 176 H 0.00 0.16 0.19 -0.55 8.46 8.27 1upbB1 SER 176 HA 0.00 0.19 0.86 -0.75 4.49 4.79 1upbB1 SER 176 HB2 -0.02 0.18 0.16 -0.04 3.95 4.23 1upbB1 SER 176 HB3 -0.01 0.01 -0.09 -0.04 3.93 3.79 1upbB1 GLU 177 H 0.01 0.00 -0.04 -0.55 8.60 8.03 1upbB1 GLU 177 HA -0.01 0.04 0.42 -0.75 4.29 3.99 1upbB1 GLU 177 HB2 0.00 -0.01 0.15 -0.04 2.09 2.20 1upbB1 GLU 177 HB3 0.02 -0.03 0.16 -0.04 1.99 2.10 1upbB1 GLU 177 HG2 -0.00 0.03 -0.16 -0.04 2.34 2.17 1upbB1 GLU 177 HG3 -0.01 0.02 0.04 -0.04 2.34 2.36 1upbB1 GLY 178 H -0.03 0.17 0.24 -0.55 8.43 8.26 1upbB1 GLY 178 HA2 -0.12 0.02 0.33 -0.51 4.01 3.73 1upbB1 GLY 178 HA3 -0.14 0.01 0.46 -0.51 4.01 3.83 1upbB1 ILE 179 H -0.01 0.51 -0.22 -0.55 8.25 7.99 1upbB1 ILE 179 HA 0.03 0.08 0.80 -0.75 4.18 4.34 1upbB1 ILE 179 HB 0.01 0.14 0.09 -0.04 1.89 2.09 1upbB1 ILE 179 HG12 0.08 0.02 -0.14 -0.04 1.49 1.41 1upbB1 ILE 179 HG13 0.08 -0.06 -0.44 -0.04 1.21 0.74 1upbB1 ILE 179 HG23 0.01 -0.00 -0.20 -0.04 0.93 0.69 1upbB1 ILE 179 HD13 0.05 0.00 -0.31 -0.04 0.88 0.58 1upbB1 ASP 180 H 0.00 0.21 0.18 -0.55 8.40 8.24 1upbB1 ASP 180 HA -0.03 0.17 0.79 -0.75 4.63 4.81 1upbB1 THR 181 H -0.02 0.12 0.07 -0.55 8.28 7.90 1upbB1 THR 181 HA -0.01 0.24 0.63 -0.75 4.39 4.50 1upbB1 PRO 184 HA 0.01 -0.10 0.30 -0.51 4.44 4.14 1upbB1 PRO 184 HB2 0.01 0.02 0.03 -0.04 2.28 2.30 1upbB1 PRO 184 HB3 0.01 -0.02 0.19 -0.04 2.02 2.16 1upbB1 PRO 184 HG2 0.01 -0.04 -0.06 -0.04 2.03 1.90 1upbB1 PRO 184 HG3 0.00 -0.02 -0.23 -0.04 2.03 1.74 1upbB1 PRO 184 HD2 0.01 -0.05 -0.15 -0.04 3.68 3.45 1upbB1 PRO 184 HD3 0.00 -0.12 -1.27 -0.04 3.65 2.23 1upbB1 ASN 185 H 0.01 0.04 0.08 -0.55 8.53 8.12 1upbB1 ASN 185 HA 0.01 0.02 0.27 -0.75 4.76 4.30 1upbB1 ASN 185 HB2 -0.01 -0.03 0.08 -0.04 2.88 2.87 1upbB1 ASN 185 HB3 -0.02 0.17 0.03 -0.04 2.79 2.93 1upbB1 ASN 185 HD21 0.01 -0.06 -0.05 -0.04 7.03 6.89 1upbB1 ASN 185 HD22 -0.02 0.07 -0.08 -0.04 7.74 7.67 1upbB1 PRO 186 HA 0.01 0.07 0.54 -0.51 4.44 4.54 1upbB1 PRO 186 HB2 0.01 0.17 -0.08 -0.04 2.28 2.34 1upbB1 PRO 186 HB3 0.01 -0.02 0.12 -0.04 2.02 2.08 1upbB1 PRO 186 HG2 0.01 -0.00 0.02 -0.04 2.03 2.02 1upbB1 PRO 186 HG3 0.01 -0.00 0.07 -0.04 2.03 2.07 1upbB1 PRO 186 HD2 0.00 0.05 0.15 -0.04 3.68 3.85 1upbB1 PRO 186 HD3 0.01 0.11 0.17 -0.04 3.65 3.91 1upbB1 PRO 187 HA -0.00 0.06 0.47 -0.51 4.44 4.45 1upbB1 PRO 187 HB2 0.02 0.02 -0.03 -0.04 2.28 2.24 1upbB1 PRO 187 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 1upbB1 PRO 187 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 1upbB1 PRO 187 HG3 0.01 0.05 0.08 -0.04 2.03 2.12 1upbB1 PRO 187 HD2 0.01 0.08 0.17 -0.04 3.68 3.90 1upbB1 PRO 187 HD3 0.01 0.11 0.21 -0.04 3.65 3.93 1upbB1 ALA 188 H -0.01 0.12 0.14 -0.55 8.40 8.11 1upbB1 ALA 188 HA -0.02 0.09 0.35 -0.75 4.34 4.01 1upbB1 ALA 188 HB3 -0.07 0.00 -0.03 -0.04 1.41 1.28 1upbB1 ASN 189 H 0.06 0.01 -0.08 -0.55 8.53 7.97 1upbB1 ASN 189 HA 0.04 0.01 0.22 -0.75 4.76 4.28 1upbB1 ASN 189 HB2 0.05 0.16 -0.27 -0.04 2.88 2.78 1upbB1 ASN 189 HB3 0.02 -0.02 0.11 -0.04 2.79 2.86 1upbB1 ASN 189 HD21 0.02 -0.07 -0.07 -0.04 7.03 6.87 1upbB1 ASN 189 HD22 0.02 0.04 -0.12 -0.04 7.74 7.64 1upbB1 THR 190 H 0.13 -0.03 -0.29 -0.55 8.28 7.53 1upbB1 THR 190 HA -0.08 0.09 0.47 -0.75 4.39 4.12 1upbB1 THR 190 HB 0.05 -0.06 0.02 -0.04 4.32 4.28 1upbB1 THR 190 HG23 -0.06 0.08 -0.02 -0.04 1.22 1.18 1upbB1 PRO 191 HA -0.01 -0.10 0.49 -0.51 4.44 4.31 1upbB1 PRO 191 HB2 -0.02 0.14 -0.00 -0.04 2.28 2.35 1upbB1 PRO 191 HB3 -0.02 -0.05 0.15 -0.04 2.02 2.06 1upbB1 PRO 191 HG2 -0.04 0.08 0.09 -0.04 2.03 2.11 1upbB1 PRO 191 HG3 -0.03 -0.03 0.12 -0.04 2.03 2.04 1upbB1 PRO 191 HD2 -0.08 0.10 0.16 -0.04 3.68 3.82 1upbB1 PRO 191 HD3 -0.06 0.17 0.24 -0.04 3.65 3.96 1upbB1 ALA 192 H 0.00 -0.02 0.19 -0.55 8.40 8.02 1upbB1 ALA 192 HA 0.01 0.09 0.37 -0.75 4.34 4.06 1upbB1 ALA 192 HB3 0.01 -0.04 0.10 -0.04 1.41 1.44 1upbB1 LYS 193 H -0.00 0.03 -0.00 -0.55 8.42 7.89 1upbB1 LYS 193 HA 0.01 0.29 0.42 -0.75 4.32 4.28 1upbB1 LYS 193 HB2 0.01 0.22 0.24 -0.04 1.87 2.29 1upbB1 LYS 193 HB3 0.01 -0.01 -0.02 -0.04 1.79 1.73 1upbB1 LYS 193 HG2 -0.00 -0.18 -0.04 -0.04 1.46 1.19 1upbB1 LYS 193 HG3 -0.01 0.12 -0.13 -0.04 1.46 1.41 1upbB1 LYS 193 HD2 0.00 0.15 0.03 -0.04 1.69 1.84 1upbB1 LYS 193 HD3 0.00 -0.08 -0.00 -0.04 1.68 1.56 1upbB1 LYS 193 HE2 -0.01 -0.10 0.02 -0.04 2.99 2.86 1upbB1 LYS 193 HE3 -0.02 -0.03 0.08 -0.04 2.99 2.98 1upbB1 PRO 194 HA -0.02 0.29 0.50 -0.51 4.44 4.70 1upbB1 PRO 194 HB2 -0.01 -0.15 -0.01 -0.04 2.28 2.06 1upbB1 PRO 194 HB3 -0.01 0.05 -0.05 -0.04 2.02 1.98 1upbB1 PRO 194 HG2 0.01 -0.10 0.03 -0.04 2.03 1.93 1upbB1 PRO 194 HG3 0.00 0.13 0.05 -0.04 2.03 2.17 1upbB1 PRO 194 HD2 0.00 0.06 0.13 -0.04 3.68 3.83 1upbB1 PRO 194 HD3 0.01 0.26 0.25 -0.04 3.65 4.12 1upbB1 VAL 195 H -0.02 0.56 0.43 -0.55 8.24 8.66 1upbB1 VAL 195 HA -0.02 -0.04 0.73 -0.75 4.13 4.04 1upbB1 VAL 195 HB -0.02 0.03 0.23 -0.04 2.12 2.32 1upbB1 VAL 195 HG13 -0.02 -0.02 0.01 -0.04 0.97 0.90 1upbB1 VAL 195 HG23 -0.02 0.02 0.13 -0.04 0.95 1.04 1upbB1 GLY 196 H -0.04 0.08 0.22 -0.55 8.43 8.14 1upbB1 GLY 196 HA2 -0.04 0.24 0.88 -0.51 4.01 4.58 1upbB1 GLY 196 HA3 -0.06 -0.06 0.38 -0.51 4.01 3.76 1upbB1 VAL 197 H -0.05 0.66 0.21 -0.55 8.24 8.51 1upbB1 VAL 197 HA -0.04 0.21 1.00 -0.75 4.13 4.55 1upbB1 VAL 197 HB -0.02 -0.08 -0.08 -0.04 2.12 1.89 1upbB1 VAL 197 HG13 -0.01 0.03 -0.04 -0.04 0.97 0.91 1upbB1 VAL 197 HG23 -0.03 0.05 -0.18 -0.04 0.95 0.75 1upbB1 VAL 198 H -0.03 0.25 0.03 -0.55 8.24 7.93 1upbB1 VAL 198 HA -0.17 0.30 0.75 -0.75 4.13 4.26 1upbB1 VAL 198 HB -0.02 -0.00 0.09 -0.04 2.12 2.14 1upbB1 VAL 198 HG13 -0.12 -0.00 -0.09 -0.04 0.97 0.71 1upbB1 VAL 198 HG23 -0.18 -0.02 -0.27 -0.04 0.95 0.44 1upbB1 ALA 199 H 0.01 0.55 0.21 -0.55 8.40 8.62 1upbB1 ALA 199 HA 0.06 0.05 0.68 -0.75 4.34 4.37 1upbB1 ALA 199 HB3 0.07 0.01 0.10 -0.04 1.41 1.56 1upbB1 ASP 200 H 0.07 0.15 0.20 -0.55 8.40 8.27 1upbB1 ASP 200 HA 0.11 0.01 0.65 -0.75 4.63 4.64 1upbB1 ASP 200 HB2 0.05 0.05 0.19 -0.04 2.71 2.96 1upbB1 ASP 200 HB3 0.04 0.02 0.11 -0.04 2.70 2.83 1upbB1 GLY 201 H -0.01 0.11 0.21 -0.55 8.43 8.20 1upbB1 GLY 201 HA2 -0.09 -0.04 0.38 -0.51 4.01 3.75 1upbB1 GLY 201 HA3 -0.00 0.20 0.49 -0.51 4.01 4.19 1upbB1 TRP 202 H 0.18 0.37 -0.09 -0.55 7.97 7.89 1upbB1 TRP 202 HA -0.01 0.11 0.48 -0.75 4.62 4.44 1upbB1 TRP 202 HB2 -0.01 -0.06 -0.05 -0.04 3.23 3.07 1upbB1 TRP 202 HB3 -0.02 0.21 0.12 -0.04 3.23 3.50 1upbB1 TRP 202 HD1 -0.02 0.30 0.07 -0.04 7.22 7.53 1upbB1 TRP 202 HE1 -0.03 0.03 -0.01 -0.04 10.20 10.14 1upbB1 TRP 202 HE3 0.06 -0.05 -0.35 -0.04 7.59 7.21 1upbB1 TRP 202 HZ2 -0.03 0.03 -0.05 -0.04 7.44 7.35 1upbB1 TRP 202 HZ3 0.10 0.05 -0.14 -0.04 7.13 7.09 1upbB1 TRP 202 HH2 0.00 0.14 -0.15 -0.04 7.19 7.14 1upbB1 GLN 203 H -1.04 0.06 -0.14 -0.55 8.47 6.81 1upbB1 GLN 203 HA -1.19 0.13 0.44 -0.75 4.36 2.98 1upbB1 GLN 203 HB2 -0.64 -0.08 0.07 -0.04 2.15 1.47 1upbB1 GLN 203 HB3 -0.70 0.09 -0.02 -0.04 2.02 1.36 1upbB1 GLN 203 HG2 -1.00 0.08 0.01 -0.04 2.40 1.45 1upbB1 GLN 203 HG3 -2.91 0.02 -0.01 -0.04 2.39 -0.55 1upbB1 GLN 203 HE21 -0.12 0.01 0.02 -0.04 6.97 6.84 1upbB1 GLN 203 HE22 -0.32 0.06 0.00 -0.04 7.69 7.40 1upbB1 LYS 204 H -0.21 0.04 -0.24 -0.55 8.42 7.46 1upbB1 LYS 204 HA -0.03 0.08 0.43 -0.75 4.32 4.05 1upbB1 LYS 204 HB2 -0.06 -0.03 0.10 -0.04 1.87 1.83 1upbB1 LYS 204 HB3 -0.04 0.16 0.15 -0.04 1.79 2.02 1upbB1 LYS 204 HG2 0.01 0.05 -0.20 -0.04 1.46 1.27 1upbB1 LYS 204 HG3 0.00 -0.02 0.01 -0.04 1.46 1.41 1upbB1 LYS 204 HD2 -0.01 -0.00 0.00 -0.04 1.69 1.64 1upbB1 LYS 204 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.62 1upbB1 LYS 204 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 1upbB1 LYS 204 HE3 0.00 0.01 -0.01 -0.04 2.99 2.94 1upbB1 ALA 205 H 0.02 0.41 -0.15 -0.55 8.40 8.14 1upbB1 ALA 205 HA 0.07 0.03 0.42 -0.75 4.34 4.10 1upbB1 ALA 205 HB3 0.10 0.02 0.06 -0.04 1.41 1.54 1upbB1 ALA 206 H 0.18 0.66 -0.16 -0.55 8.40 8.54 1upbB1 ALA 206 HA 0.44 0.01 0.48 -0.75 4.34 4.51 1upbB1 ALA 206 HB3 0.54 0.02 0.06 -0.04 1.41 1.99 1upbB1 ASP 207 H 0.16 0.50 -0.17 -0.55 8.40 8.33 1upbB1 ASP 207 HA 0.11 0.06 0.47 -0.75 4.63 4.51 1upbB1 ASP 207 HB2 0.07 0.11 0.16 -0.04 2.71 3.00 1upbB1 ASP 207 HB3 0.05 -0.03 0.03 -0.04 2.70 2.71 1upbB1 GLN 208 H 0.11 0.46 -0.17 -0.55 8.47 8.33 1upbB1 GLN 208 HA 0.08 0.03 0.52 -0.75 4.36 4.25 1upbB1 GLN 208 HB2 0.08 0.16 0.15 -0.04 2.15 2.50 1upbB1 GLN 208 HB3 0.06 -0.03 0.02 -0.04 2.02 2.03 1upbB1 GLN 208 HG2 0.04 -0.03 0.02 -0.04 2.40 2.39 1upbB1 GLN 208 HG3 0.05 0.13 0.03 -0.04 2.39 2.56 1upbB1 GLN 208 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.92 1upbB1 GLN 208 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.64 1upbB1 ALA 209 H 0.21 0.40 -0.24 -0.55 8.40 8.22 1upbB1 ALA 209 HA 0.17 0.02 0.47 -0.75 4.34 4.24 1upbB1 ALA 209 HB3 0.28 0.05 0.06 -0.04 1.41 1.75 1upbB1 ALA 210 H 0.33 0.47 -0.19 -0.55 8.40 8.46 1upbB1 ALA 210 HA 0.11 0.04 0.40 -0.75 4.34 4.13 1upbB1 ALA 210 HB3 -0.13 0.06 0.05 -0.04 1.41 1.34 1upbB1 ALA 211 H 0.15 0.34 -0.34 -0.55 8.40 8.00 1upbB1 ALA 211 HA 0.13 0.06 0.48 -0.75 4.34 4.26 1upbB1 ALA 211 HB3 0.07 0.01 0.10 -0.04 1.41 1.55 1upbB1 LEU 212 H 0.13 0.40 -0.25 -0.55 8.37 8.11 1upbB1 LEU 212 HA 0.06 0.03 0.53 -0.75 4.35 4.21 1upbB1 LEU 212 HB2 0.12 0.14 0.12 -0.04 1.64 1.97 1upbB1 LEU 212 HB3 0.08 -0.05 -0.03 -0.04 1.64 1.60 1upbB1 LEU 212 HG 0.08 0.18 0.04 -0.04 1.64 1.90 1upbB1 LEU 212 HD13 0.05 -0.03 -0.08 -0.04 0.93 0.83 1upbB1 LEU 212 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 1upbB1 LEU 213 H 0.21 0.45 -0.18 -0.55 8.37 8.31 1upbB1 LEU 213 HA 0.14 -0.01 0.34 -0.75 4.35 4.06 1upbB1 LEU 213 HB2 0.35 -0.05 0.04 -0.04 1.64 1.93 1upbB1 LEU 213 HB3 0.33 0.11 0.11 -0.04 1.64 2.15 1upbB1 LEU 213 HG 0.29 0.08 -0.23 -0.04 1.64 1.75 1upbB1 LEU 213 HD13 0.17 -0.01 -0.02 -0.04 0.93 1.03 1upbB1 LEU 213 HD23 0.20 -0.01 -0.08 -0.04 0.89 0.96 1upbB1 ALA 214 H 0.13 0.33 -0.35 -0.55 8.40 7.97 1upbB1 ALA 214 HA -0.45 0.05 0.36 -0.75 4.34 3.55 1upbB1 ALA 214 HB3 -0.24 0.02 0.09 -0.04 1.41 1.25 1upbB1 GLU 215 H -0.01 0.27 -0.29 -0.55 8.60 8.02 1upbB1 GLU 215 HA -0.06 0.04 0.55 -0.75 4.29 4.07 1upbB1 GLU 215 HB2 0.01 0.08 0.04 -0.04 2.09 2.18 1upbB1 GLU 215 HB3 -0.01 -0.10 0.06 -0.04 1.99 1.89 1upbB1 GLU 215 HG2 -0.02 0.12 0.07 -0.04 2.34 2.47 1upbB1 GLU 215 HG3 0.01 -0.07 0.03 -0.04 2.34 2.27 1upbB1 ALA 216 H 0.01 0.28 -0.33 -0.55 8.40 7.82 1upbB1 ALA 216 HA 0.00 -0.08 0.27 -0.75 4.34 3.78 1upbB1 ALA 216 HB3 0.05 -0.01 -0.03 -0.04 1.41 1.38 1upbB1 LYS 217 H -0.04 0.02 0.19 -0.55 8.42 8.04 1upbB1 LYS 217 HA -0.15 0.16 0.77 -0.75 4.32 4.35 1upbB1 LYS 217 HB2 -0.12 -0.01 0.16 -0.04 1.87 1.86 1upbB1 LYS 217 HB3 -0.20 -0.02 0.15 -0.04 1.79 1.69 1upbB1 LYS 217 HG2 -0.91 0.07 -0.03 -0.04 1.46 0.55 1upbB1 LYS 217 HG3 -0.23 -0.02 0.10 -0.04 1.46 1.28 1upbB1 LYS 217 HD2 -0.07 -0.03 0.05 -0.04 1.69 1.60 1upbB1 LYS 217 HD3 -0.11 0.02 0.01 -0.04 1.68 1.57 1upbB1 LYS 217 HE2 -0.07 0.02 0.03 -0.04 2.99 2.94 1upbB1 LYS 217 HE3 -0.04 -0.03 0.03 -0.04 2.99 2.92 1upbB1 HIS 218 H 0.05 -0.07 0.02 -0.55 8.41 7.86 1upbB1 HIS 218 HA 0.10 0.38 0.96 -0.75 4.63 5.31 1upbB1 HIS 218 HB2 0.09 0.06 0.20 -0.04 3.26 3.56 1upbB1 HIS 218 HB3 0.25 -0.03 0.06 -0.04 3.20 3.44 1upbB1 HIS 218 HD2 0.06 0.09 0.02 -0.04 6.97 7.09 1upbB1 HIS 218 HE1 0.08 -0.02 -0.21 -0.04 7.75 7.55 1upbB1 PRO 219 HA 0.09 0.11 0.87 -0.51 4.44 5.01 1upbB1 PRO 219 HB2 0.09 0.01 -0.02 -0.04 2.28 2.31 1upbB1 PRO 219 HB3 0.09 -0.05 0.05 -0.04 2.02 2.07 1upbB1 PRO 219 HG2 0.08 0.03 -0.04 -0.04 2.03 2.06 1upbB1 PRO 219 HG3 0.09 0.12 -0.04 -0.04 2.03 2.16 1upbB1 PRO 219 HD2 0.11 0.23 0.07 -0.04 3.68 4.05 1upbB1 PRO 219 HD3 0.07 0.13 -0.39 -0.04 3.65 3.42 1upbB1 VAL 220 H 0.05 0.51 0.41 -0.55 8.24 8.66 1upbB1 VAL 220 HA -0.01 0.26 0.71 -0.75 4.13 4.34 1upbB1 VAL 220 HB 0.03 0.02 -0.07 -0.04 2.12 2.06 1upbB1 VAL 220 HG13 0.14 0.02 -0.14 -0.04 0.97 0.96 1upbB1 VAL 220 HG23 0.13 -0.03 -0.06 -0.04 0.95 0.94 1upbB1 LEU 221 H -0.04 0.76 0.25 -0.55 8.37 8.80 1upbB1 LEU 221 HA -0.02 0.19 1.03 -0.75 4.35 4.79 1upbB1 LEU 221 HB2 -0.02 0.03 0.18 -0.04 1.64 1.79 1upbB1 LEU 221 HB3 -0.01 -0.07 0.04 -0.04 1.64 1.56 1upbB1 LEU 221 HG 0.01 0.02 -0.18 -0.04 1.64 1.45 1upbB1 LEU 221 HD13 0.01 0.00 -0.07 -0.04 0.93 0.83 1upbB1 LEU 221 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.82 1upbB1 VAL 222 H -0.05 0.59 0.21 -0.55 8.24 8.44 1upbB1 VAL 222 HA 0.05 0.39 0.88 -0.75 4.13 4.70 1upbB1 VAL 222 HB -0.09 -0.12 0.06 -0.04 2.12 1.93 1upbB1 VAL 222 HG13 0.14 -0.02 -0.30 -0.04 0.97 0.74 1upbB1 VAL 222 HG23 0.01 0.01 -0.21 -0.04 0.95 0.72 1upbB1 VAL 223 H 0.04 0.70 0.32 -0.55 8.24 8.75 1upbB1 VAL 223 HA 0.02 0.22 0.81 -0.75 4.13 4.43 1upbB1 VAL 223 HB 0.01 0.01 0.09 -0.04 2.12 2.18 1upbB1 VAL 223 HG13 -0.01 0.01 -0.04 -0.04 0.97 0.89 1upbB1 VAL 223 HG23 -0.01 0.03 -0.16 -0.04 0.95 0.77 1upbB1 GLY 224 H 0.02 0.54 0.29 -0.55 8.43 8.73 1upbB1 GLY 224 HA2 0.01 0.03 0.91 -0.51 4.01 4.45 1upbB1 GLY 224 HA3 -0.01 0.10 0.40 -0.51 4.01 3.99 1upbB1 ALA 225 H 0.02 0.15 0.22 -0.55 8.40 8.23 1upbB1 ALA 225 HA 0.05 0.11 0.26 -0.75 4.34 4.00 1upbB1 ALA 225 HB3 0.16 0.05 0.11 -0.04 1.41 1.69 1upbB1 ALA 226 H 0.01 0.15 -0.06 -0.55 8.40 7.96 1upbB1 ALA 226 HA 0.03 0.15 0.50 -0.75 4.34 4.26 1upbB1 ALA 226 HB3 -0.00 0.03 0.12 -0.04 1.41 1.51 1upbB1 ALA 227 H 0.01 0.32 -0.20 -0.55 8.40 7.97 1upbB1 ALA 227 HA 0.00 -0.06 0.50 -0.75 4.34 4.02 1upbB1 ALA 227 HB3 -0.00 0.07 0.01 -0.04 1.41 1.45 1upbB1 ILE 228 H -0.02 0.25 -0.14 -0.55 8.25 7.79 1upbB1 ILE 228 HA -0.06 -0.07 0.54 -0.75 4.18 3.84 1upbB1 ILE 228 HB -0.08 0.16 0.18 -0.04 1.89 2.12 1upbB1 ILE 228 HG12 -0.23 -0.00 0.02 -0.04 1.49 1.23 1upbB1 ILE 228 HG13 -0.12 -0.10 0.02 -0.04 1.21 0.97 1upbB1 ILE 228 HG23 -0.38 0.03 -0.06 -0.04 0.93 0.48 1upbB1 ILE 228 HD13 -0.50 -0.01 -0.01 -0.04 0.88 0.32 1upbB1 ARG 229 H 0.06 0.39 0.05 -0.55 8.46 8.40 1upbB1 ARG 229 HA 0.08 0.19 0.50 -0.75 4.34 4.35 1upbB1 ARG 229 HB2 0.04 -0.06 0.16 -0.04 1.90 1.99 1upbB1 ARG 229 HB3 0.04 0.05 0.07 -0.04 1.80 1.92 1upbB1 ARG 229 HG2 0.12 0.12 0.09 -0.04 1.67 1.97 1upbB1 ARG 229 HG3 0.12 -0.02 0.05 -0.04 1.67 1.78 1upbB1 ARG 229 HD2 0.03 0.05 0.02 -0.04 3.22 3.28 1upbB1 ARG 229 HD3 0.04 0.14 0.02 -0.04 3.22 3.38 1upbB1 SER 230 H 0.01 0.30 -0.31 -0.55 8.46 7.92 1upbB1 SER 230 HA -0.00 0.14 0.63 -0.75 4.49 4.50 1upbB1 SER 230 HB2 -0.01 0.10 0.22 -0.04 3.95 4.22 1upbB1 SER 230 HB3 -0.00 0.08 0.13 -0.04 3.93 4.09 1upbB1 GLY 231 H 0.01 0.48 -0.43 -0.55 8.43 7.94 1upbB1 GLY 231 HA2 0.00 0.12 0.37 -0.51 4.01 3.99 1upbB1 GLY 231 HA3 0.01 0.12 0.61 -0.51 4.01 4.23 1upbB1 ALA 232 H -0.01 0.47 0.08 -0.55 8.40 8.40 1upbB1 ALA 232 HA 0.00 0.15 0.63 -0.75 4.34 4.38 1upbB1 ALA 232 HB3 0.01 -0.01 -0.02 -0.04 1.41 1.35 1upbB1 VAL 233 H -0.02 0.20 -0.17 -0.55 8.24 7.69 1upbB1 VAL 233 HA -0.03 0.02 0.34 -0.75 4.13 3.71 1upbB1 VAL 233 HB -0.04 0.08 0.12 -0.04 2.12 2.23 1upbB1 VAL 233 HG13 -0.04 0.04 -0.07 -0.04 0.97 0.86 1upbB1 VAL 233 HG23 -0.09 -0.00 0.01 -0.04 0.95 0.83 1upbB1 PRO 234 HA -0.00 0.10 0.52 -0.51 4.44 4.55 1upbB1 PRO 234 HB2 0.00 0.01 0.00 -0.04 2.28 2.26 1upbB1 PRO 234 HB3 0.00 0.05 0.08 -0.04 2.02 2.11 1upbB1 PRO 234 HG2 0.00 0.09 0.06 -0.04 2.03 2.14 1upbB1 PRO 234 HG3 -0.00 0.10 0.07 -0.04 2.03 2.15 1upbB1 PRO 234 HD2 -0.01 0.15 -0.03 -0.04 3.68 3.76 1upbB1 PRO 234 HD3 -0.02 0.15 0.11 -0.04 3.65 3.85 1upbB1 ALA 235 H 0.00 0.17 -0.37 -0.55 8.40 7.66 1upbB1 ALA 235 HA 0.00 0.06 0.36 -0.75 4.34 4.01 1upbB1 ALA 235 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 1upbB1 ILE 236 H -0.00 0.54 -0.12 -0.55 8.25 8.12 1upbB1 ILE 236 HA 0.01 -0.00 0.44 -0.75 4.18 3.87 1upbB1 ILE 236 HB -0.01 0.14 0.14 -0.04 1.89 2.12 1upbB1 ILE 236 HG12 0.03 -0.06 -0.02 -0.04 1.49 1.40 1upbB1 ILE 236 HG13 0.02 0.02 0.01 -0.04 1.21 1.21 1upbB1 ILE 236 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.71 1upbB1 ILE 236 HD13 0.01 -0.03 -0.17 -0.04 0.88 0.65 1upbB1 ARG 237 H -0.02 0.59 -0.06 -0.55 8.46 8.42 1upbB1 ARG 237 HA -0.06 0.01 0.43 -0.75 4.34 3.97 1upbB1 ARG 237 HB2 -0.04 0.12 0.13 -0.04 1.90 2.07 1upbB1 ARG 237 HB3 -0.01 0.08 0.20 -0.04 1.80 2.03 1upbB1 ARG 237 HG2 0.03 -0.02 -0.25 -0.04 1.67 1.39 1upbB1 ARG 237 HG3 -0.04 -0.07 0.02 -0.04 1.67 1.53 1upbB1 ARG 237 HD2 0.00 0.11 0.04 -0.04 3.22 3.32 1upbB1 ARG 237 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 1upbB1 ALA 238 H 0.00 0.59 -0.11 -0.55 8.40 8.34 1upbB1 ALA 238 HA 0.02 0.00 0.42 -0.75 4.34 4.03 1upbB1 ALA 238 HB3 0.01 0.01 0.08 -0.04 1.41 1.46 1upbB1 LEU 239 H 0.01 0.48 -0.24 -0.55 8.37 8.07 1upbB1 LEU 239 HA 0.01 0.03 0.39 -0.75 4.35 4.03 1upbB1 LEU 239 HB2 0.03 -0.01 0.08 -0.04 1.64 1.70 1upbB1 LEU 239 HB3 0.03 0.10 0.18 -0.04 1.64 1.91 1upbB1 LEU 239 HG 0.09 0.02 -0.36 -0.04 1.64 1.36 1upbB1 LEU 239 HD13 0.07 -0.01 -0.09 -0.04 0.93 0.86 1upbB1 LEU 239 HD23 0.16 -0.02 -0.08 -0.04 0.89 0.90 1upbB1 ALA 240 H 0.01 0.64 -0.04 -0.55 8.40 8.47 1upbB1 ALA 240 HA 0.01 -0.03 0.45 -0.75 4.34 4.03 1upbB1 ALA 240 HB3 -0.04 0.06 0.09 -0.04 1.41 1.47 1upbB1 GLU 241 H 0.02 0.60 -0.19 -0.55 8.60 8.49 1upbB1 GLU 241 HA 0.08 -0.01 0.39 -0.75 4.29 3.99 1upbB1 GLU 241 HB2 0.05 0.10 0.13 -0.04 2.09 2.34 1upbB1 GLU 241 HB3 0.06 -0.06 0.01 -0.04 1.99 1.96 1upbB1 GLU 241 HG2 0.25 -0.10 0.02 -0.04 2.34 2.47 1upbB1 GLU 241 HG3 0.11 0.08 0.04 -0.04 2.34 2.53 1upbB1 ARG 242 H 0.02 0.45 -0.18 -0.55 8.46 8.20 1upbB1 ARG 242 HA 0.02 0.01 0.51 -0.75 4.34 4.12 1upbB1 ARG 242 HB2 0.01 -0.02 0.12 -0.04 1.90 1.97 1upbB1 ARG 242 HB3 0.01 0.10 0.11 -0.04 1.80 1.98 1upbB1 ARG 242 HG2 0.01 0.09 -0.13 -0.04 1.67 1.60 1upbB1 ARG 242 HG3 0.01 -0.09 0.07 -0.04 1.67 1.62 1upbB1 ARG 242 HD2 -0.01 0.04 0.01 -0.04 3.22 3.21 1upbB1 ARG 242 HD3 -0.01 -0.10 0.00 -0.04 3.22 3.07 1upbB1 LEU 243 H 0.03 0.37 -0.19 -0.55 8.37 8.03 1upbB1 LEU 243 HA 0.05 0.15 0.42 -0.75 4.35 4.21 1upbB1 LEU 243 HB2 0.06 0.04 0.01 -0.04 1.64 1.70 1upbB1 LEU 243 HB3 0.08 -0.02 0.03 -0.04 1.64 1.68 1upbB1 LEU 243 HG 0.02 -0.02 -0.13 -0.04 1.64 1.47 1upbB1 LEU 243 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.79 1upbB1 LEU 243 HD23 0.08 0.05 -0.30 -0.04 0.89 0.68 1upbB1 ASN 244 H 0.03 0.23 -0.39 -0.55 8.53 7.85 1upbB1 ASN 244 HA 0.02 0.00 0.27 -0.75 4.76 4.30 1upbB1 ASN 244 HB2 0.03 -0.03 -0.14 -0.04 2.88 2.70 1upbB1 ASN 244 HB3 0.03 0.18 0.20 -0.04 2.79 3.15 1upbB1 ASN 244 HD21 0.04 -0.15 0.09 -0.04 7.03 6.97 1upbB1 ASN 244 HD22 0.04 0.54 0.18 -0.04 7.74 8.45 1upbB1 ILE 245 H 0.00 0.30 -0.04 -0.55 8.25 7.96 1upbB1 ILE 245 HA -0.04 0.29 0.81 -0.75 4.18 4.49 1upbB1 ILE 245 HB 0.01 -0.12 0.02 -0.04 1.89 1.76 1upbB1 ILE 245 HG12 0.06 0.09 -0.18 -0.04 1.49 1.42 1upbB1 ILE 245 HG13 0.05 -0.02 -0.39 -0.04 1.21 0.81 1upbB1 ILE 245 HG23 0.00 0.06 -0.32 -0.04 0.93 0.63 1upbB1 ILE 245 HD13 0.12 -0.02 -0.15 -0.04 0.88 0.79 1upbB1 PRO 246 HA -0.42 0.04 0.55 -0.51 4.44 4.10 1upbB1 PRO 246 HB2 -0.61 -0.04 0.04 -0.04 2.28 1.63 1upbB1 PRO 246 HB3 -2.22 0.02 0.08 -0.04 2.02 -0.14 1upbB1 PRO 246 HG2 -0.70 0.01 0.14 -0.04 2.03 1.44 1upbB1 PRO 246 HG3 -0.72 0.03 0.10 -0.04 2.03 1.40 1upbB1 PRO 246 HD2 -0.15 0.40 0.38 -0.04 3.68 4.27 1upbB1 PRO 246 HD3 -0.15 0.35 0.34 -0.04 3.65 4.15 1upbB1 VAL 247 H -0.20 0.64 0.36 -0.55 8.24 8.49 1upbB1 VAL 247 HA -0.07 0.24 1.04 -0.75 4.13 4.59 1upbB1 VAL 247 HB -0.09 -0.03 0.14 -0.04 2.12 2.10 1upbB1 VAL 247 HG13 -0.03 -0.03 -0.18 -0.04 0.97 0.69 1upbB1 VAL 247 HG23 -0.09 0.01 -0.09 -0.04 0.95 0.75 1upbB1 ILE 248 H -0.00 0.67 0.32 -0.55 8.25 8.68 1upbB1 ILE 248 HA 0.05 0.31 0.79 -0.75 4.18 4.58 1upbB1 ILE 248 HB 0.09 -0.03 0.03 -0.04 1.89 1.94 1upbB1 ILE 248 HG12 0.01 0.09 -0.13 -0.04 1.49 1.42 1upbB1 ILE 248 HG13 0.02 -0.08 -0.32 -0.04 1.21 0.79 1upbB1 ILE 248 HG23 0.16 -0.00 -0.18 -0.04 0.93 0.87 1upbB1 ILE 248 HD13 -0.14 0.00 -0.12 -0.04 0.88 0.58 1upbB1 THR 249 H 0.08 0.47 0.22 -0.55 8.28 8.50 1upbB1 THR 249 HA 0.06 0.15 1.13 -0.75 4.39 4.99 1upbB1 THR 249 HB 0.06 -0.06 -0.06 -0.04 4.32 4.21 1upbB1 THR 249 HG23 0.02 0.02 -0.32 -0.04 1.22 0.90 1upbB1 THR 250 H 0.06 0.44 0.24 -0.55 8.28 8.47 1upbB1 THR 250 HA 0.07 0.17 0.74 -0.75 4.39 4.62 1upbB1 THR 250 HB -0.12 -0.04 0.22 -0.04 4.32 4.35 1upbB1 THR 250 HG23 -0.01 0.04 0.03 -0.04 1.22 1.23 1upbB1 TYR 251 H -0.08 0.19 0.16 -0.55 8.29 8.01 1upbB1 TYR 251 HA 0.13 0.13 0.23 -0.75 4.56 4.29 1upbB1 TYR 251 HB2 0.10 -0.06 0.08 -0.04 3.06 3.13 1upbB1 TYR 251 HB3 0.22 0.03 -0.07 -0.04 2.98 3.13 1upbB1 TYR 251 HD2 0.05 -0.02 -0.04 -0.04 7.15 7.10 1upbB1 TYR 251 HE2 0.10 0.07 0.11 -0.04 6.85 7.09 1upbB1 ILE 252 H 0.17 -0.00 -0.01 -0.55 8.25 7.86 1upbB1 ILE 252 HA 0.28 0.44 0.82 -0.75 4.18 4.97 1upbB1 ILE 252 HB 0.36 0.11 0.24 -0.04 1.89 2.56 1upbB1 ILE 252 HG12 0.10 -0.12 0.15 -0.04 1.49 1.57 1upbB1 ILE 252 HG13 0.18 -0.06 0.01 -0.04 1.21 1.29 1upbB1 ILE 252 HG23 0.11 0.01 0.13 -0.04 0.93 1.14 1upbB1 ILE 252 HD13 0.16 0.04 0.09 -0.04 0.88 1.12 1upbB1 ALA 253 H 0.12 0.00 -0.37 -0.55 8.40 7.61 1upbB1 ALA 253 HA -0.02 0.15 0.57 -0.75 4.34 4.28 1upbB1 ALA 253 HB3 0.03 -0.06 -0.04 -0.04 1.41 1.29 1upbB1 LYS 254 H 0.15 0.20 -0.53 -0.55 8.42 7.69 1upbB1 LYS 254 HA 0.05 -0.03 0.47 -0.75 4.32 4.05 1upbB1 LYS 254 HB2 0.21 0.13 0.09 -0.04 1.87 2.26 1upbB1 LYS 254 HB3 0.09 0.02 -0.10 -0.04 1.79 1.76 1upbB1 LYS 254 HG2 0.01 -0.05 -0.00 -0.04 1.46 1.38 1upbB1 LYS 254 HG3 0.08 -0.03 -0.03 -0.04 1.46 1.44 1upbB1 LYS 254 HD2 -0.08 -0.00 0.04 -0.04 1.69 1.60 1upbB1 LYS 254 HD3 0.12 0.14 0.07 -0.04 1.68 1.97 1upbB1 LYS 254 HE2 -0.77 -0.06 -0.09 -0.04 2.99 2.03 1upbB1 LYS 254 HE3 -0.08 -0.06 -0.13 -0.04 2.99 2.68 1upbB1 GLY 255 H 0.02 0.11 0.11 -0.55 8.43 8.13 1upbB1 GLY 255 HA2 0.02 0.28 0.14 -0.51 4.01 3.94 1upbB1 GLY 255 HA3 0.02 0.27 0.29 -0.51 4.01 4.08 1upbB1 VAL 256 H -0.02 0.30 -0.23 -0.55 8.24 7.73 1upbB1 VAL 256 HA -0.06 0.09 0.48 -0.75 4.13 3.88 1upbB1 VAL 256 HB -0.05 -0.06 0.01 -0.04 2.12 1.97 1upbB1 VAL 256 HG13 -0.09 0.03 -0.03 -0.04 0.97 0.84 1upbB1 VAL 256 HG23 -0.03 0.02 -0.10 -0.04 0.95 0.80 1upbB1 LEU 257 H -0.03 0.03 -0.19 -0.55 8.37 7.63 1upbB1 LEU 257 HA -0.05 0.19 0.43 -0.75 4.35 4.17 1upbB1 LEU 257 HB2 -0.07 -0.06 -0.03 -0.04 1.64 1.44 1upbB1 LEU 257 HB3 -0.17 0.02 -0.00 -0.04 1.64 1.44 1upbB1 LEU 257 HG -0.14 -0.05 -0.25 -0.04 1.64 1.16 1upbB1 LEU 257 HD13 -0.34 -0.01 -0.23 -0.04 0.93 0.30 1upbB1 LEU 257 HD23 -0.33 0.04 0.03 -0.04 0.89 0.60 1upbB1 PRO 258 HA 0.04 0.12 0.45 -0.51 4.44 4.54 1upbB1 PRO 258 HB2 0.08 0.01 -0.06 -0.04 2.28 2.28 1upbB1 PRO 258 HB3 0.05 0.07 0.12 -0.04 2.02 2.21 1upbB1 PRO 258 HG2 0.11 -0.00 0.04 -0.04 2.03 2.13 1upbB1 PRO 258 HG3 0.05 0.13 0.02 -0.04 2.03 2.19 1upbB1 PRO 258 HD2 0.21 -0.01 0.12 -0.04 3.68 3.97 1upbB1 PRO 258 HD3 0.06 0.17 0.10 -0.04 3.65 3.94 1upbB1 VAL 259 H 0.04 0.14 0.20 -0.55 8.24 8.07 1upbB1 VAL 259 HA 0.04 0.05 0.59 -0.75 4.13 4.06 1upbB1 VAL 259 HB 0.03 -0.00 0.09 -0.04 2.12 2.19 1upbB1 VAL 259 HG13 0.03 0.01 -0.08 -0.04 0.97 0.89 1upbB1 VAL 259 HG23 0.03 0.02 -0.03 -0.04 0.95 0.93 1upbB1 GLY 260 H 0.04 0.17 0.14 -0.55 8.43 8.23 1upbB1 GLY 260 HA2 0.03 -0.01 0.28 -0.51 4.01 3.80 1upbB1 GLY 260 HA3 0.03 0.12 0.48 -0.51 4.01 4.12 1upbB1 HIS 261 H 0.14 0.45 -0.41 -0.55 8.41 8.05 1upbB1 HIS 261 HA 0.02 0.03 0.46 -0.75 4.63 4.38 1upbB1 HIS 261 HB2 0.02 0.14 0.05 -0.04 3.26 3.42 1upbB1 HIS 261 HB3 0.02 -0.06 0.04 -0.04 3.20 3.17 1upbB1 HIS 261 HD2 0.01 0.06 0.02 -0.04 6.97 7.01 1upbB1 HIS 261 HE1 0.01 0.08 -0.03 -0.04 7.75 7.76 1upbB1 GLU 262 H -0.06 0.14 0.17 -0.55 8.60 8.31 1upbB1 GLU 262 HA 0.09 0.13 0.34 -0.75 4.29 4.10 1upbB1 GLU 262 HB2 0.06 0.01 0.08 -0.04 2.09 2.20 1upbB1 GLU 262 HB3 0.01 0.02 0.13 -0.04 1.99 2.10 1upbB1 GLU 262 HG2 0.01 -0.09 0.06 -0.04 2.34 2.28 1upbB1 GLU 262 HG3 0.11 0.07 -0.23 -0.04 2.34 2.25 1upbB1 LEU 263 H 0.68 0.01 -0.31 -0.55 8.37 8.21 1upbB1 LEU 263 HA 0.11 0.23 0.74 -0.75 4.35 4.68 1upbB1 LEU 263 HB2 -0.13 -0.02 -0.05 -0.04 1.64 1.39 1upbB1 LEU 263 HB3 -0.11 0.01 0.07 -0.04 1.64 1.57 1upbB1 LEU 263 HG 0.21 -0.11 -0.16 -0.04 1.64 1.53 1upbB1 LEU 263 HD13 0.04 0.06 -0.25 -0.04 0.93 0.74 1upbB1 LEU 263 HD23 -0.00 0.03 -0.34 -0.04 0.89 0.54 1upbB1 ASN 264 H 0.18 0.33 -0.44 -0.55 8.53 8.06 1upbB1 ASN 264 HA 0.03 0.09 0.66 -0.75 4.76 4.79 1upbB1 ASN 264 HB2 0.07 -0.03 0.07 -0.04 2.88 2.95 1upbB1 ASN 264 HB3 0.09 0.07 0.20 -0.04 2.79 3.11 1upbB1 ASN 264 HD21 0.03 -0.03 -0.09 -0.04 7.03 6.90 1upbB1 ASN 264 HD22 0.05 0.14 -0.04 -0.04 7.74 7.85 1upbB1 TYR 265 H 0.17 0.58 0.22 -0.55 8.29 8.71 1upbB1 TYR 265 HA -0.04 0.07 0.43 -0.75 4.56 4.26 1upbB1 TYR 265 HB2 -0.05 0.08 -0.10 -0.04 3.06 2.95 1upbB1 TYR 265 HB3 -0.07 -0.04 0.05 -0.04 2.98 2.88 1upbB1 TYR 265 HD2 -0.05 -0.03 -0.31 -0.04 7.15 6.72 1upbB1 TYR 265 HE2 -0.42 0.14 0.00 -0.04 6.85 6.53 1upbB1 GLY 266 H 0.06 0.01 -0.37 -0.55 8.43 7.59 1upbB1 GLY 266 HA2 0.01 0.00 0.26 -0.51 4.01 3.77 1upbB1 GLY 266 HA3 -0.02 0.15 0.52 -0.51 4.01 4.15 1upbB1 ALA 267 H -0.02 0.21 0.13 -0.55 8.40 8.17 1upbB1 ALA 267 HA 0.08 0.14 0.82 -0.75 4.34 4.63 1upbB1 ALA 267 HB3 0.07 0.02 -0.11 -0.04 1.41 1.36 1upbB1 VAL 268 H 0.16 0.44 0.22 -0.55 8.24 8.51 1upbB1 VAL 268 HA 0.11 0.13 0.77 -0.75 4.13 4.40 1upbB1 VAL 268 HB 0.22 -0.03 0.03 -0.04 2.12 2.31 1upbB1 VAL 268 HG13 0.24 -0.04 -0.22 -0.04 0.97 0.91 1upbB1 VAL 268 HG23 0.29 0.04 -0.18 -0.04 0.95 1.06 1upbB1 THR 269 H 0.11 0.29 0.15 -0.55 8.28 8.28 1upbB1 THR 269 HA 0.35 0.21 0.45 -0.75 4.39 4.65 1upbB1 THR 269 HB 0.23 0.18 0.08 -0.04 4.32 4.77 1upbB1 THR 269 HG23 0.02 0.00 -0.06 -0.04 1.22 1.14 1upbB1 GLY 270 H 0.15 0.32 0.11 -0.55 8.43 8.46 1upbB1 GLY 270 HA2 0.01 0.12 0.46 -0.51 4.01 4.09 1upbB1 GLY 270 HA3 -0.06 0.17 0.28 -0.51 4.01 3.89 1upbB1 TYR 271 H 0.18 0.06 -0.44 -0.55 8.29 7.55 1upbB1 TYR 271 HA 0.20 0.15 0.59 -0.75 4.56 4.74 1upbB1 TYR 271 HB2 -0.17 0.04 -0.02 -0.04 3.06 2.87 1upbB1 TYR 271 HB3 0.17 -0.04 0.06 -0.04 2.98 3.13 1upbB1 TYR 271 HD2 -0.37 -0.02 0.01 -0.04 7.15 6.73 1upbB1 TYR 271 HE2 -0.28 0.04 -0.01 -0.04 6.85 6.56 1upbB1 MET 272 H 0.04 0.53 -0.25 -0.55 8.47 8.25 1upbB1 MET 272 HA -0.11 0.05 0.16 -0.75 4.52 3.87 1upbB1 MET 272 HB2 -0.12 0.06 0.05 -0.04 2.15 2.10 1upbB1 MET 272 HB3 -0.05 0.00 0.12 -0.04 2.03 2.06 1upbB1 MET 272 HG2 0.02 0.02 0.13 -0.04 2.63 2.76 1upbB1 MET 272 HG3 0.00 -0.12 -0.08 -0.04 2.56 2.32 1upbB1 MET 272 HE3 -0.05 0.05 -0.03 -0.04 2.10 2.04 1upbB1 ASP 273 H -0.05 0.17 -0.07 -0.55 8.40 7.90 1upbB1 ASP 273 HA -0.02 0.17 0.62 -0.75 4.63 4.64 1upbB1 ASP 273 HB2 -0.11 0.01 0.17 -0.04 2.71 2.74 1upbB1 ASP 273 HB3 -0.09 0.07 0.08 -0.04 2.70 2.72 1upbB1 GLY 274 H -0.36 0.09 -0.15 -0.55 8.43 7.47 1upbB1 GLY 274 HA2 -0.53 0.07 0.54 -0.51 4.01 3.58 1upbB1 GLY 274 HA3 -1.81 0.01 0.20 -0.51 4.01 1.90 1upbB1 ILE 275 H -0.09 0.43 -0.09 -0.55 8.25 7.94 1upbB1 ILE 275 HA 0.20 -0.00 0.39 -0.75 4.18 4.00 1upbB1 ILE 275 HB -0.23 0.08 0.05 -0.04 1.89 1.75 1upbB1 ILE 275 HG12 -0.21 -0.09 -0.04 -0.04 1.49 1.11 1upbB1 ILE 275 HG13 0.36 0.05 -0.01 -0.04 1.21 1.57 1upbB1 ILE 275 HG23 -0.71 -0.00 -0.18 -0.04 0.93 -0.01 1upbB1 ILE 275 HD13 -0.39 -0.03 -0.21 -0.04 0.88 0.21 1upbB1 LEU 276 H -0.14 0.37 -0.20 -0.55 8.37 7.85 1upbB1 LEU 276 HA -0.38 0.13 0.59 -0.75 4.35 3.93 1upbB1 LEU 276 HB2 -0.07 0.04 0.08 -0.04 1.64 1.65 1upbB1 LEU 276 HB3 -0.14 -0.01 0.01 -0.04 1.64 1.46 1upbB1 LEU 276 HG -0.38 -0.05 0.00 -0.04 1.64 1.17 1upbB1 LEU 276 HD13 -0.26 -0.01 -0.05 -0.04 0.93 0.57 1upbB1 LEU 276 HD23 -0.73 0.01 -0.11 -0.04 0.89 0.01 1upbB1 ASN 277 H 0.01 0.17 -0.45 -0.55 8.53 7.71 1upbB1 ASN 277 HA 0.02 0.03 0.38 -0.75 4.76 4.43 1upbB1 ASN 277 HB2 0.11 -0.02 0.07 -0.04 2.88 3.00 1upbB1 ASN 277 HB3 0.15 0.09 0.18 -0.04 2.79 3.17 1upbB1 ASN 277 HD21 0.05 -0.05 0.03 -0.04 7.03 7.02 1upbB1 ASN 277 HD22 0.09 0.02 0.09 -0.04 7.74 7.90 1upbB1 PHE 278 H 0.08 0.39 0.08 -0.55 8.34 8.35 1upbB1 PHE 278 HA -0.00 0.16 0.62 -0.75 4.62 4.64 1upbB1 PHE 278 HB2 0.02 0.29 -0.39 -0.04 3.15 3.02 1upbB1 PHE 278 HB3 -0.05 -0.12 -0.12 -0.04 3.06 2.73 1upbB1 PHE 278 HD2 -0.00 -0.05 -0.26 -0.04 7.28 6.93 1upbB1 PHE 278 HE2 -0.01 0.00 -0.13 -0.04 7.38 7.20 1upbB1 PHE 278 HZ -0.01 -0.12 -0.35 -0.04 7.32 6.80 1upbB1 PRO 279 HA -0.05 0.06 0.68 -0.51 4.44 4.61 1upbB1 PRO 279 HB2 -0.13 -0.03 0.18 -0.04 2.28 2.27 1upbB1 PRO 279 HB3 -0.16 0.07 0.11 -0.04 2.02 1.99 1upbB1 PRO 279 HG2 -0.60 0.03 0.08 -0.04 2.03 1.50 1upbB1 PRO 279 HG3 -0.39 0.08 0.07 -0.04 2.03 1.75 1upbB1 PRO 279 HD2 -1.99 0.16 0.12 -0.04 3.68 1.93 1upbB1 PRO 279 HD3 -0.47 0.16 0.11 -0.04 3.65 3.41 1upbB1 ALA 280 H 0.13 0.40 -0.05 -0.55 8.40 8.34 1upbB1 ALA 280 HA 0.30 0.12 0.27 -0.75 4.34 4.29 1upbB1 ALA 280 HB3 0.08 0.02 -0.05 -0.04 1.41 1.42 1upbB1 LEU 281 H 0.07 0.04 0.01 -0.55 8.37 7.95 1upbB1 LEU 281 HA 0.18 0.16 0.41 -0.75 4.35 4.34 1upbB1 LEU 281 HB2 0.08 -0.11 0.08 -0.04 1.64 1.65 1upbB1 LEU 281 HB3 0.18 0.27 -0.02 -0.04 1.64 2.03 1upbB1 LEU 281 HG 0.08 -0.18 0.07 -0.04 1.64 1.57 1upbB1 LEU 281 HD13 0.03 0.01 0.05 -0.04 0.93 0.99 1upbB1 LEU 281 HD23 0.22 0.09 -0.02 -0.04 0.89 1.13 1upbB1 GLN 282 H 0.06 0.00 -0.31 -0.55 8.47 7.67 1upbB1 GLN 282 HA 0.08 0.09 0.35 -0.75 4.36 4.12 1upbB1 GLN 282 HB2 -0.01 0.06 0.05 -0.04 2.15 2.20 1upbB1 GLN 282 HB3 0.00 0.05 -0.05 -0.04 2.02 1.98 1upbB1 GLN 282 HG2 0.01 -0.06 0.00 -0.04 2.40 2.31 1upbB1 GLN 282 HG3 -0.02 0.01 0.02 -0.04 2.39 2.35 1upbB1 GLN 282 HE21 0.01 -0.04 0.05 -0.04 6.97 6.95 1upbB1 GLN 282 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 1upbB1 THR 283 H 0.06 0.34 -0.20 -0.55 8.28 7.93 1upbB1 THR 283 HA 0.02 0.03 0.36 -0.75 4.39 4.05 1upbB1 THR 283 HB 0.13 0.08 0.15 -0.04 4.32 4.65 1upbB1 THR 283 HG23 0.10 -0.03 0.02 -0.04 1.22 1.26 1upbB1 MET 284 H 0.00 0.38 -0.29 -0.55 8.47 8.01 1upbB1 MET 284 HA -0.06 0.03 0.34 -0.75 4.52 4.08 1upbB1 MET 284 HB2 -0.13 -0.01 0.07 -0.04 2.15 2.04 1upbB1 MET 284 HB3 -0.29 0.07 0.09 -0.04 2.03 1.86 1upbB1 MET 284 HG2 -0.69 -0.09 -0.12 -0.04 2.63 1.69 1upbB1 MET 284 HG3 -0.97 0.02 -0.11 -0.04 2.56 1.46 1upbB1 MET 284 HE3 -0.05 -0.04 -0.16 -0.04 2.10 1.82 1upbB1 PHE 285 H 0.06 0.18 -0.24 -0.55 8.34 7.78 1upbB1 PHE 285 HA -0.04 0.17 0.92 -0.75 4.62 4.91 1upbB1 PHE 285 HB2 0.07 0.05 0.01 -0.04 3.15 3.24 1upbB1 PHE 285 HB3 0.11 0.16 0.05 -0.04 3.06 3.33 1upbB1 PHE 285 HD2 0.09 0.06 -0.01 -0.04 7.28 7.38 1upbB1 PHE 285 HE2 0.09 -0.08 -0.17 -0.04 7.38 7.19 1upbB1 PHE 285 HZ 0.15 -0.07 -0.19 -0.04 7.32 7.17 1upbB1 ALA 286 H 0.05 0.59 0.14 -0.55 8.40 8.63 1upbB1 ALA 286 HA 0.07 0.17 0.03 -0.75 4.34 3.85 1upbB1 ALA 286 HB3 0.01 -0.07 0.05 -0.04 1.41 1.36 1upbB1 PRO 287 HA 0.04 0.07 0.67 -0.51 4.44 4.70 1upbB1 PRO 287 HB2 -0.11 0.02 0.04 -0.04 2.28 2.18 1upbB1 PRO 287 HB3 -0.02 -0.06 0.08 -0.04 2.02 1.98 1upbB1 PRO 287 HG2 -0.41 0.06 -0.08 -0.04 2.03 1.56 1upbB1 PRO 287 HG3 -0.12 -0.03 0.02 -0.04 2.03 1.87 1upbB1 PRO 287 HD2 -0.25 0.15 -0.34 -0.04 3.68 3.19 1upbB1 PRO 287 HD3 -0.08 0.06 0.07 -0.04 3.65 3.65 1upbB1 VAL 288 H -0.02 0.42 -0.42 -0.55 8.24 7.67 1upbB1 VAL 288 HA 0.12 0.15 0.54 -0.75 4.13 4.19 1upbB1 VAL 288 HB 0.16 0.21 0.16 -0.04 2.12 2.60 1upbB1 VAL 288 HG13 0.13 -0.02 -0.10 -0.04 0.97 0.94 1upbB1 VAL 288 HG23 -0.07 -0.02 -0.02 -0.04 0.95 0.80 1upbB1 ASP 289 H 0.12 0.20 0.27 -0.55 8.40 8.44 1upbB1 ASP 289 HA 0.07 0.37 1.01 -0.75 4.63 5.33 1upbB1 ASP 289 HB2 0.05 -0.04 0.20 -0.04 2.71 2.87 1upbB1 ASP 289 HB3 0.06 0.09 0.05 -0.04 2.70 2.86 1upbB1 LEU 290 H 0.07 0.26 0.08 -0.55 8.37 8.24 1upbB1 LEU 290 HA 0.02 0.24 0.82 -0.75 4.35 4.67 1upbB1 LEU 290 HB2 0.05 0.06 -0.18 -0.04 1.64 1.53 1upbB1 LEU 290 HB3 0.06 -0.04 0.05 -0.04 1.64 1.67 1upbB1 LEU 290 HG 0.04 -0.04 -0.35 -0.04 1.64 1.25 1upbB1 LEU 290 HD13 0.04 0.03 -0.21 -0.04 0.93 0.75 1upbB1 LEU 290 HD23 0.12 0.03 -0.27 -0.04 0.89 0.73 1upbB1 VAL 291 H -0.09 0.68 0.27 -0.55 8.24 8.56 1upbB1 VAL 291 HA -0.13 0.22 1.02 -0.75 4.13 4.48 1upbB1 VAL 291 HB -0.61 -0.05 0.11 -0.04 2.12 1.53 1upbB1 VAL 291 HG13 -1.00 -0.03 -0.22 -0.04 0.97 -0.32 1upbB1 VAL 291 HG23 -0.29 0.03 -0.16 -0.04 0.95 0.48 1upbB1 LEU 292 H -0.10 0.69 0.26 -0.55 8.37 8.67 1upbB1 LEU 292 HA -0.13 0.14 1.00 -0.75 4.35 4.61 1upbB1 LEU 292 HB2 -0.04 0.11 0.31 -0.04 1.64 1.97 1upbB1 LEU 292 HB3 -0.09 -0.05 0.03 -0.04 1.64 1.49 1upbB1 LEU 292 HG -0.01 -0.06 -0.25 -0.04 1.64 1.27 1upbB1 LEU 292 HD13 0.07 0.05 -0.11 -0.04 0.93 0.90 1upbB1 LEU 292 HD23 -0.03 -0.00 -0.10 -0.04 0.89 0.72 1upbB1 THR 293 H -0.17 0.43 0.16 -0.55 8.28 8.15 1upbB1 THR 293 HA -0.07 0.22 0.84 -0.75 4.39 4.62 1upbB1 THR 293 HB 0.19 -0.04 0.00 -0.04 4.32 4.43 1upbB1 THR 293 HG23 -0.68 0.01 -0.11 -0.04 1.22 0.41 1upbB1 VAL 294 H -0.01 0.73 0.29 -0.55 8.24 8.70 1upbB1 VAL 294 HA -0.09 0.01 0.53 -0.75 4.13 3.83 1upbB1 VAL 294 HB 0.00 -0.00 0.12 -0.04 2.12 2.20 1upbB1 VAL 294 HG13 0.03 -0.02 -0.11 -0.04 0.97 0.84 1upbB1 VAL 294 HG23 -0.02 0.07 -0.07 -0.04 0.95 0.89 1upbB1 GLY 295 H -0.04 0.43 0.37 -0.55 8.43 8.65 1upbB1 GLY 295 HA2 -0.01 0.07 0.45 -0.51 4.01 4.01 1upbB1 GLY 295 HA3 0.00 -0.12 0.65 -0.51 4.01 4.04 1upbB1 TYR 296 H 0.14 0.36 0.10 -0.55 8.29 8.34 1upbB1 TYR 296 HA 0.04 0.02 0.18 -0.75 4.56 4.05 1upbB1 TYR 296 HB2 0.07 0.10 0.01 -0.04 3.06 3.20 1upbB1 TYR 296 HB3 0.12 -0.02 0.02 -0.04 2.98 3.07 1upbB1 TYR 296 HD2 0.15 0.00 -0.18 -0.04 7.15 7.08 1upbB1 TYR 296 HE2 0.25 0.05 -0.10 -0.04 6.85 7.01 1upbB1 ASP 297 H -0.84 0.20 0.07 -0.55 8.40 7.28 1upbB1 ASP 297 HA -0.14 0.14 0.74 -0.75 4.63 4.61 1upbB1 ASP 297 HB2 -0.09 0.15 -0.19 -0.04 2.71 2.53 1upbB1 ASP 297 HB3 -0.16 -0.11 0.17 -0.04 2.70 2.56 1upbB1 TYR 298 H 0.02 0.23 0.09 -0.55 8.29 8.09 1upbB1 TYR 298 HA -0.14 0.10 0.33 -0.75 4.56 4.10 1upbB1 TYR 298 HB2 0.15 -0.00 0.11 -0.04 3.06 3.27 1upbB1 TYR 298 HB3 0.01 0.06 0.02 -0.04 2.98 3.03 1upbB1 TYR 298 HD2 0.08 0.02 -0.04 -0.04 7.15 7.18 1upbB1 TYR 298 HE2 -0.02 -0.01 -0.03 -0.04 6.85 6.75 1upbB1 ALA 299 H -0.03 0.08 -0.29 -0.55 8.40 7.61 1upbB1 ALA 299 HA -0.13 0.10 0.42 -0.75 4.34 3.97 1upbB1 ALA 299 HB3 -0.05 0.03 0.10 -0.04 1.41 1.45 1upbB1 GLU 300 H -0.16 0.28 -0.21 -0.55 8.60 7.96 1upbB1 GLU 300 HA -0.20 0.02 0.36 -0.75 4.29 3.71 1upbB1 GLU 300 HB2 -0.19 0.18 0.15 -0.04 2.09 2.18 1upbB1 GLU 300 HB3 -0.22 -0.15 0.15 -0.04 1.99 1.74 1upbB1 GLU 300 HG2 -0.10 -0.01 0.11 -0.04 2.34 2.30 1upbB1 GLU 300 HG3 -0.11 0.07 0.10 -0.04 2.34 2.36 1upbB1 ASP 301 H -0.21 0.42 -0.48 -0.55 8.40 7.58 1upbB1 ASP 301 HA -0.23 0.11 0.22 -0.75 4.63 3.98 1upbB1 ASP 301 HB2 -0.13 0.23 -0.33 -0.04 2.71 2.44 1upbB1 ASP 301 HB3 -0.09 -0.05 0.13 -0.04 2.70 2.66 1upbB1 LEU 302 H -0.09 0.09 -0.40 -0.55 8.37 7.42 1upbB1 LEU 302 HA 0.08 0.07 0.68 -0.75 4.35 4.43 1upbB1 LEU 302 HB2 0.08 0.04 0.01 -0.04 1.64 1.73 1upbB1 LEU 302 HB3 0.11 -0.06 0.04 -0.04 1.64 1.68 1upbB1 LEU 302 HG 0.36 -0.04 -0.21 -0.04 1.64 1.71 1upbB1 LEU 302 HD13 0.34 0.02 -0.32 -0.04 0.93 0.93 1upbB1 LEU 302 HD23 0.22 -0.00 -0.23 -0.04 0.89 0.84 1upbB1 ARG 303 H -0.00 0.17 -0.04 -0.55 8.46 8.04 1upbB1 ARG 303 HA 0.16 0.19 0.53 -0.75 4.34 4.46 1upbB1 ARG 303 HB2 -0.10 -0.08 -0.05 -0.04 1.90 1.63 1upbB1 ARG 303 HB3 0.09 0.04 0.02 -0.04 1.80 1.91 1upbB1 ARG 303 HG2 -0.11 -0.01 -0.27 -0.04 1.67 1.23 1upbB1 ARG 303 HG3 -0.07 0.10 -0.09 -0.04 1.67 1.58 1upbB1 ARG 303 HD2 0.03 -0.01 -0.03 -0.04 3.22 3.17 1upbB1 ARG 303 HD3 -0.23 0.04 -0.02 -0.04 3.22 2.96 1upbB1 PRO 304 HA -3.66 0.07 0.32 -0.51 4.44 0.66 1upbB1 PRO 304 HB2 -0.53 0.07 0.04 -0.04 2.28 1.83 1upbB1 PRO 304 HB3 -0.80 0.06 0.04 -0.04 2.02 1.28 1upbB1 PRO 304 HG2 -0.32 0.17 -0.10 -0.04 2.03 1.74 1upbB1 PRO 304 HG3 -0.86 0.01 0.01 -0.04 2.03 1.14 1upbB1 PRO 304 HD2 -0.14 0.12 0.12 -0.04 3.68 3.73 1upbB1 PRO 304 HD3 -0.07 0.14 0.15 -0.04 3.65 3.83 1upbB1 SER 305 H -0.41 0.12 -0.22 -0.55 8.46 7.41 1upbB1 SER 305 HA -0.33 0.11 0.39 -0.75 4.49 3.90 1upbB1 SER 305 HB2 -0.15 0.04 0.04 -0.04 3.95 3.85 1upbB1 SER 305 HB3 -0.18 -0.00 0.06 -0.04 3.93 3.77 1upbB1 MET 306 H -0.34 0.29 -0.37 -0.55 8.47 7.51 1upbB1 MET 306 HA -0.09 0.06 0.53 -0.75 4.52 4.27 1upbB1 MET 306 HB2 -0.06 0.18 0.00 -0.04 2.15 2.23 1upbB1 MET 306 HB3 0.07 -0.04 -0.09 -0.04 2.03 1.93 1upbB1 MET 306 HG2 -0.01 -0.04 0.00 -0.04 2.63 2.55 1upbB1 MET 306 HG3 -0.08 0.00 -0.01 -0.04 2.56 2.43 1upbB1 MET 306 HE3 -0.02 0.05 0.09 -0.04 2.10 2.18 1upbB1 TRP 307 H -0.65 0.28 -0.22 -0.55 7.97 6.83 1upbB1 TRP 307 HA -1.07 0.19 0.83 -0.75 4.62 3.81 1upbB1 TRP 307 HB2 -1.26 0.05 0.04 -0.04 3.23 2.02 1upbB1 TRP 307 HB3 -1.20 -0.08 -0.10 -0.04 3.23 1.81 1upbB1 TRP 307 HD1 -0.21 0.05 -0.39 -0.04 7.22 6.63 1upbB1 TRP 307 HE1 -0.15 -0.03 -0.14 -0.04 10.20 9.84 1upbB1 TRP 307 HE3 -0.25 -0.01 -0.29 -0.04 7.59 7.00 1upbB1 TRP 307 HZ2 -0.67 -0.03 -0.09 -0.04 7.44 6.61 1upbB1 TRP 307 HZ3 -0.14 0.04 -0.35 -0.04 7.13 6.65 1upbB1 TRP 307 HH2 -1.43 -0.05 -0.12 -0.04 7.19 5.55 1upbB1 GLN 308 H -0.38 0.18 -0.40 -0.55 8.47 7.32 1upbB1 GLN 308 HA 0.02 0.15 0.46 -0.75 4.36 4.24 1upbB1 GLN 308 HB2 -0.24 -0.02 0.14 -0.04 2.15 1.98 1upbB1 GLN 308 HB3 -0.10 -0.03 0.05 -0.04 2.02 1.90 1upbB1 GLN 308 HG2 -0.06 0.01 -0.08 -0.04 2.40 2.22 1upbB1 GLN 308 HG3 -0.64 0.08 -0.12 -0.04 2.39 1.67 1upbB1 GLN 308 HE21 -0.17 0.00 -0.08 -0.04 6.97 6.69 1upbB1 GLN 308 HE22 -0.10 0.00 -0.09 -0.04 7.69 7.46 1upbB1 LYS 309 H 0.08 0.65 -0.01 -0.55 8.42 8.58 1upbB1 LYS 309 HA 0.02 0.04 0.74 -0.75 4.32 4.37 1upbB1 LYS 309 HB2 0.17 0.08 -0.24 -0.04 1.87 1.84 1upbB1 LYS 309 HB3 0.08 -0.16 -0.13 -0.04 1.79 1.54 1upbB1 LYS 309 HG2 0.05 0.00 -0.79 -0.04 1.46 0.68 1upbB1 LYS 309 HG3 0.16 -0.08 -0.44 -0.04 1.46 1.06 1upbB1 LYS 309 HD2 0.03 -0.13 -0.12 -0.04 1.69 1.42 1upbB1 LYS 309 HD3 -0.01 0.27 -0.28 -0.04 1.68 1.63 1upbB1 LYS 309 HE2 0.04 0.12 -0.12 -0.04 2.99 2.99 1upbB1 LYS 309 HE3 0.02 -0.21 -0.08 -0.04 2.99 2.68 1upbB1 GLY 310 H 0.02 0.01 0.09 -0.55 8.43 8.01 1upbB1 GLY 310 HA2 0.02 -0.11 0.34 -0.51 4.01 3.75 1upbB1 GLY 310 HA3 0.04 0.10 0.50 -0.51 4.01 4.14 1upbB1 ILE 311 H 0.04 0.54 0.34 -0.55 8.25 8.62 1upbB1 ILE 311 HA 0.03 -0.10 0.33 -0.75 4.18 3.69 1upbB1 ILE 311 HB 0.04 -0.10 0.14 -0.04 1.89 1.93 1upbB1 ILE 311 HG12 0.06 0.27 0.07 -0.04 1.49 1.85 1upbB1 ILE 311 HG13 0.06 0.16 -0.30 -0.04 1.21 1.09 1upbB1 ILE 311 HG23 0.04 -0.03 0.07 -0.04 0.93 0.97 1upbB1 ILE 311 HD13 0.07 -0.05 -0.16 -0.04 0.88 0.70 1upbB1 GLU 312 H 0.03 -0.02 0.16 -0.55 8.60 8.22 1upbB1 GLU 312 HA 0.05 0.05 0.51 -0.75 4.29 4.14 1upbB1 GLU 312 HB2 0.03 -0.05 0.13 -0.04 2.09 2.16 1upbB1 GLU 312 HB3 0.03 0.04 0.03 -0.04 1.99 2.05 1upbB1 GLU 312 HG2 0.02 -0.04 0.07 -0.04 2.34 2.36 1upbB1 GLU 312 HG3 0.02 -0.04 0.04 -0.04 2.34 2.31 1upbB1 LYS 313 H 0.08 0.08 0.18 -0.55 8.42 8.20 1upbB1 LYS 313 HA 0.06 0.27 0.90 -0.75 4.32 4.80 1upbB1 LYS 313 HB2 0.14 -0.11 -0.03 -0.04 1.87 1.83 1upbB1 LYS 313 HB3 0.06 -0.02 -0.18 -0.04 1.79 1.60 1upbB1 LYS 313 HG2 0.08 -0.13 -0.39 -0.04 1.46 0.98 1upbB1 LYS 313 HG3 0.08 0.18 -0.37 -0.04 1.46 1.31 1upbB1 LYS 313 HD2 0.14 -0.09 -0.04 -0.04 1.69 1.66 1upbB1 LYS 313 HD3 0.21 -0.16 -0.09 -0.04 1.68 1.61 1upbB1 LYS 313 HE2 0.17 -0.09 0.11 -0.04 2.99 3.14 1upbB1 LYS 313 HE3 0.16 -0.12 0.06 -0.04 2.99 3.04 1upbB1 LYS 314 H 0.04 0.62 0.29 -0.55 8.42 8.81 1upbB1 LYS 314 HA 0.05 0.11 0.87 -0.75 4.32 4.60 1upbB1 LYS 314 HB2 0.04 0.05 0.15 -0.04 1.87 2.07 1upbB1 LYS 314 HB3 0.04 -0.05 0.12 -0.04 1.79 1.85 1upbB1 LYS 314 HG2 0.04 0.01 -0.13 -0.04 1.46 1.34 1upbB1 LYS 314 HG3 0.03 0.05 0.03 -0.04 1.46 1.53 1upbB1 LYS 314 HD2 0.03 -0.01 0.03 -0.04 1.69 1.70 1upbB1 LYS 314 HD3 0.03 -0.02 0.08 -0.04 1.68 1.72 1upbB1 LYS 314 HE2 0.02 -0.03 0.00 -0.04 2.99 2.94 1upbB1 LYS 314 HE3 0.03 0.00 -0.03 -0.04 2.99 2.95 1upbB1 THR 315 H 0.05 0.09 0.25 -0.55 8.28 8.11 1upbB1 THR 315 HA -0.06 0.40 1.11 -0.75 4.39 5.09 1upbB1 THR 315 HB 0.13 0.02 -0.00 -0.04 4.32 4.42 1upbB1 THR 315 HG23 0.15 0.02 -0.23 -0.04 1.22 1.13 1upbB1 VAL 316 H -0.08 0.73 0.40 -0.55 8.24 8.74 1upbB1 VAL 316 HA -0.06 0.25 0.95 -0.75 4.13 4.51 1upbB1 VAL 316 HB -0.08 -0.04 0.15 -0.04 2.12 2.11 1upbB1 VAL 316 HG13 -0.13 -0.01 -0.19 -0.04 0.97 0.61 1upbB1 VAL 316 HG23 0.03 0.01 -0.15 -0.04 0.95 0.79 1upbB1 ARG 317 H -0.13 0.52 0.30 -0.55 8.46 8.59 1upbB1 ARG 317 HA -0.04 0.16 0.95 -0.75 4.34 4.66 1upbB1 ARG 317 HB2 -0.34 -0.01 0.08 -0.04 1.90 1.58 1upbB1 ARG 317 HB3 -0.20 -0.05 0.20 -0.04 1.80 1.71 1upbB1 ARG 317 HG2 -0.05 -0.02 -0.27 -0.04 1.67 1.30 1upbB1 ARG 317 HG3 0.11 0.01 -0.00 -0.04 1.67 1.75 1upbB1 ARG 317 HD2 -0.27 -0.00 -0.05 -0.04 3.22 2.85 1upbB1 ARG 317 HD3 -0.18 -0.03 -0.05 -0.04 3.22 2.92 1upbB1 ILE 318 H -0.12 0.62 0.32 -0.55 8.25 8.53 1upbB1 ILE 318 HA -0.27 0.33 0.92 -0.75 4.18 4.40 1upbB1 ILE 318 HB -0.32 -0.14 0.23 -0.04 1.89 1.61 1upbB1 ILE 318 HG12 -2.27 0.00 -0.10 -0.04 1.49 -0.92 1upbB1 ILE 318 HG13 -0.69 0.10 -0.29 -0.04 1.21 0.29 1upbB1 ILE 318 HG23 -0.45 0.00 -0.08 -0.04 0.93 0.37 1upbB1 ILE 318 HD13 -0.40 0.03 -0.30 -0.04 0.88 0.16 1upbB1 SER 319 H -0.13 0.60 0.32 -0.55 8.46 8.71 1upbB1 SER 319 HA -0.06 0.05 0.64 -0.75 4.49 4.37 1upbB1 SER 319 HB2 0.04 0.02 -0.06 -0.04 3.95 3.91 1upbB1 SER 319 HB3 -0.01 0.07 -0.01 -0.04 3.93 3.94 1upbB1 PRO 320 HA -0.10 0.21 0.50 -0.51 4.44 4.54 1upbB1 PRO 320 HB2 -0.05 0.01 0.23 -0.04 2.28 2.43 1upbB1 PRO 320 HB3 -0.08 -0.05 0.08 -0.04 2.02 1.93 1upbB1 PRO 320 HG2 -0.03 0.07 -0.01 -0.04 2.03 2.02 1upbB1 PRO 320 HG3 -0.03 0.05 0.09 -0.04 2.03 2.09 1upbB1 PRO 320 HD2 -0.03 0.11 0.20 -0.04 3.68 3.93 1upbB1 PRO 320 HD3 -0.05 0.03 0.22 -0.04 3.65 3.80 1upbB1 THR 321 H -0.03 0.15 -0.71 -0.55 8.28 7.13 1upbB1 THR 321 HA -0.02 0.11 0.60 -0.75 4.39 4.33 1upbB1 THR 321 HB -0.00 0.11 0.02 -0.04 4.32 4.41 1upbB1 THR 321 HG23 -0.01 0.03 -0.30 -0.04 1.22 0.89 1upbB1 VAL 322 H -0.01 0.14 0.05 -0.55 8.24 7.87 1upbB1 VAL 322 HA -0.02 0.03 0.59 -0.75 4.13 3.98 1upbB1 VAL 322 HB -0.01 0.04 0.04 -0.04 2.12 2.15 1upbB1 VAL 322 HG13 -0.01 0.03 -0.08 -0.04 0.97 0.86 1upbB1 VAL 322 HG23 -0.01 -0.01 -0.02 -0.04 0.95 0.87 1upbB1 ASN 323 H -0.03 0.08 0.08 -0.55 8.53 8.12 1upbB1 ASN 323 HA 0.01 0.10 0.38 -0.75 4.76 4.49 1upbB1 ASN 323 HB2 -0.08 0.01 0.11 -0.04 2.88 2.88 1upbB1 ASN 323 HB3 -0.06 0.00 0.14 -0.04 2.79 2.84 1upbB1 ASN 323 HD21 -0.17 0.52 0.01 -0.04 7.03 7.35 1upbB1 ASN 323 HD22 -0.16 -0.04 0.02 -0.04 7.74 7.53 1upbB1 PRO 324 HA 0.00 0.14 0.59 -0.51 4.44 4.66 1upbB1 PRO 324 HB2 0.02 0.00 0.08 -0.04 2.28 2.35 1upbB1 PRO 324 HB3 0.02 0.10 0.11 -0.04 2.02 2.21 1upbB1 PRO 324 HG2 0.05 -0.05 -0.00 -0.04 2.03 1.98 1upbB1 PRO 324 HG3 0.05 0.05 0.07 -0.04 2.03 2.17 1upbB1 PRO 324 HD2 0.07 -0.03 0.19 -0.04 3.68 3.87 1upbB1 PRO 324 HD3 0.04 0.37 0.24 -0.04 3.65 4.25 1upbB1 ILE 325 H -0.01 0.06 -0.34 -0.55 8.25 7.42 1upbB1 ILE 325 HA -0.05 0.23 0.93 -0.75 4.18 4.54 1upbB1 ILE 325 HB -0.27 -0.09 0.17 -0.04 1.89 1.66 1upbB1 ILE 325 HG12 -0.00 0.00 -0.01 -0.04 1.49 1.44 1upbB1 ILE 325 HG13 0.01 0.06 0.03 -0.04 1.21 1.26 1upbB1 ILE 325 HG23 -0.07 0.02 -0.19 -0.04 0.93 0.65 1upbB1 ILE 325 HD13 -0.40 -0.02 0.01 -0.04 0.88 0.43 1upbB1 PRO 326 HA -0.05 0.36 0.40 -0.51 4.44 4.64 1upbB1 PRO 326 HB2 -0.03 0.03 -0.06 -0.04 2.28 2.18 1upbB1 PRO 326 HB3 -0.05 0.04 0.08 -0.04 2.02 2.06 1upbB1 PRO 326 HG2 -0.03 -0.00 -0.00 -0.04 2.03 1.96 1upbB1 PRO 326 HG3 -0.03 0.08 0.00 -0.04 2.03 2.04 1upbB1 PRO 326 HD2 -0.03 0.24 -0.25 -0.04 3.68 3.60 1upbB1 PRO 326 HD3 -0.03 0.23 -0.23 -0.04 3.65 3.58 1upbB1 ARG 327 H -0.04 0.10 -0.32 -0.55 8.46 7.64 1upbB1 ARG 327 HA -0.03 0.08 0.38 -0.75 4.34 4.02 1upbB1 ARG 327 HB2 -0.03 -0.01 0.05 -0.04 1.90 1.87 1upbB1 ARG 327 HB3 -0.04 -0.02 -0.02 -0.04 1.80 1.68 1upbB1 ARG 327 HG2 -0.03 0.03 -0.14 -0.04 1.67 1.48 1upbB1 ARG 327 HG3 -0.02 -0.00 0.04 -0.04 1.67 1.64 1upbB1 ARG 327 HD2 -0.02 -0.00 -0.04 -0.04 3.22 3.12 1upbB1 ARG 327 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 1upbB1 VAL 328 H -0.08 0.34 -0.42 -0.55 8.24 7.53 1upbB1 VAL 328 HA -0.07 0.17 0.66 -0.75 4.13 4.13 1upbB1 VAL 328 HB -0.32 0.05 0.08 -0.04 2.12 1.89 1upbB1 VAL 328 HG13 -0.19 -0.01 -0.11 -0.04 0.97 0.61 1upbB1 VAL 328 HG23 -0.13 -0.02 -0.11 -0.04 0.95 0.65 1upbB1 TYR 329 H 0.00 0.52 0.11 -0.55 8.29 8.37 1upbB1 TYR 329 HA -0.08 0.12 0.76 -0.75 4.56 4.62 1upbB1 TYR 329 HB2 -0.12 -0.04 -0.06 -0.04 3.06 2.80 1upbB1 TYR 329 HB3 -0.08 -0.03 0.09 -0.04 2.98 2.91 1upbB1 TYR 329 HD2 -0.09 -0.00 -0.09 -0.04 7.15 6.93 1upbB1 TYR 329 HE2 -0.18 -0.01 -0.11 -0.04 6.85 6.51 1upbB1 ARG 330 H 0.13 0.22 -0.09 -0.55 8.46 8.16 1upbB1 ARG 330 HA -0.13 0.16 0.78 -0.75 4.34 4.39 1upbB1 ARG 330 HB2 0.01 -0.03 0.11 -0.04 1.90 1.95 1upbB1 ARG 330 HB3 -0.03 0.03 0.03 -0.04 1.80 1.79 1upbB1 ARG 330 HG2 -0.04 0.02 0.01 -0.04 1.67 1.61 1upbB1 ARG 330 HG3 -0.02 0.10 -0.15 -0.04 1.67 1.55 1upbB1 ARG 330 HD2 -0.02 -0.04 -0.03 -0.04 3.22 3.10 1upbB1 ARG 330 HD3 -0.03 -0.02 -0.01 -0.04 3.22 3.11 1upbB1 PRO 331 HA -0.03 0.02 0.36 -0.51 4.44 4.28 1upbB1 PRO 331 HB2 -0.19 0.14 -0.22 -0.04 2.28 1.97 1upbB1 PRO 331 HB3 -0.44 -0.03 -0.08 -0.04 2.02 1.43 1upbB1 PRO 331 HG2 -0.27 0.01 -0.13 -0.04 2.03 1.61 1upbB1 PRO 331 HG3 -0.59 -0.01 -0.04 -0.04 2.03 1.35 1upbB1 PRO 331 HD2 -0.31 0.13 0.04 -0.04 3.68 3.50 1upbB1 PRO 331 HD3 -0.98 0.11 -0.30 -0.04 3.65 2.43 1upbB1 ASP 332 H 0.01 0.07 0.27 -0.55 8.40 8.21 1upbB1 ASP 332 HA -0.01 0.10 0.71 -0.75 4.63 4.67 1upbB1 ASP 332 HB2 0.02 0.10 0.26 -0.04 2.71 3.04 1upbB1 ASP 332 HB3 0.02 -0.00 0.11 -0.04 2.70 2.79 1upbB1 VAL 333 H -0.03 0.41 0.16 -0.55 8.24 8.23 1upbB1 VAL 333 HA -0.01 0.17 0.81 -0.75 4.13 4.35 1upbB1 VAL 333 HB 0.00 -0.04 0.13 -0.04 2.12 2.17 1upbB1 VAL 333 HG13 0.04 0.00 -0.16 -0.04 0.97 0.81 1upbB1 VAL 333 HG23 0.04 0.00 -0.24 -0.04 0.95 0.71 1upbB1 ASP 334 H -0.03 0.23 0.06 -0.55 8.40 8.11 1upbB1 ASP 334 HA -0.11 0.15 0.97 -0.75 4.63 4.88 1upbB1 ASP 334 HB2 -0.11 0.06 -0.06 -0.04 2.71 2.55 1upbB1 ASP 334 HB3 -0.05 -0.01 0.14 -0.04 2.70 2.73 1upbB1 VAL 335 H -0.12 0.89 0.26 -0.55 8.24 8.72 1upbB1 VAL 335 HA 0.06 0.08 0.81 -0.75 4.13 4.33 1upbB1 VAL 335 HB -0.29 -0.02 0.25 -0.04 2.12 2.02 1upbB1 VAL 335 HG13 0.26 0.00 -0.12 -0.04 0.97 1.07 1upbB1 VAL 335 HG23 -0.03 0.01 -0.27 -0.04 0.95 0.62 1upbB1 VAL 336 H 0.03 0.18 0.09 -0.55 8.24 8.00 1upbB1 VAL 336 HA -0.09 0.40 0.77 -0.75 4.13 4.46 1upbB1 VAL 336 HB -0.01 -0.18 0.17 -0.04 2.12 2.06 1upbB1 VAL 336 HG13 -0.05 0.05 -0.43 -0.04 0.97 0.50 1upbB1 VAL 336 HG23 -0.03 0.04 -0.09 -0.04 0.95 0.82 1upbB1 THR 337 H -0.19 0.47 0.12 -0.55 8.28 8.14 1upbB1 THR 337 HA -0.40 0.13 0.52 -0.75 4.39 3.88 1upbB1 THR 337 HB -0.87 0.07 -0.43 -0.04 4.32 3.04 1upbB1 THR 337 HG23 -0.51 0.06 -0.36 -0.04 1.22 0.37 1upbB1 ASP 338 H -0.40 0.11 0.07 -0.55 8.40 7.62 1upbB1 ASP 338 HA -0.13 0.16 0.57 -0.75 4.63 4.48 1upbB1 ASP 338 HB2 -0.12 0.14 0.11 -0.04 2.71 2.79 1upbB1 ASP 338 HB3 -0.18 -0.08 0.13 -0.04 2.70 2.54 1upbB1 VAL 339 H -0.06 0.25 0.16 -0.55 8.24 8.05 1upbB1 VAL 339 HA 0.01 0.06 0.20 -0.75 4.13 3.65 1upbB1 VAL 339 HB -0.00 0.07 0.14 -0.04 2.12 2.29 1upbB1 VAL 339 HG13 0.05 -0.00 -0.13 -0.04 0.97 0.85 1upbB1 VAL 339 HG23 -0.03 0.00 -0.03 -0.04 0.95 0.84 1upbB1 LEU 340 H -0.00 0.20 -0.08 -0.55 8.37 7.94 1upbB1 LEU 340 HA 0.03 0.06 0.38 -0.75 4.35 4.06 1upbB1 LEU 340 HB2 0.01 0.14 -0.10 -0.04 1.64 1.65 1upbB1 LEU 340 HB3 0.00 -0.01 0.01 -0.04 1.64 1.61 1upbB1 LEU 340 HG 0.02 -0.08 -0.21 -0.04 1.64 1.33 1upbB1 LEU 340 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 1upbB1 LEU 340 HD23 0.01 0.05 -0.03 -0.04 0.89 0.89 1upbB1 ALA 341 H -0.04 0.10 -0.37 -0.55 8.40 7.54 1upbB1 ALA 341 HA 0.08 0.07 0.34 -0.75 4.34 4.07 1upbB1 ALA 341 HB3 -0.10 0.02 0.04 -0.04 1.41 1.33 1upbB1 PHE 342 H 0.05 0.49 -0.30 -0.55 8.34 8.03 1upbB1 PHE 342 HA 0.33 -0.02 0.33 -0.75 4.62 4.50 1upbB1 PHE 342 HB2 -0.08 -0.05 -0.06 -0.04 3.15 2.92 1upbB1 PHE 342 HB3 -0.06 0.18 0.11 -0.04 3.06 3.24 1upbB1 PHE 342 HD2 0.08 -0.01 -0.07 -0.04 7.28 7.24 1upbB1 PHE 342 HE2 -0.19 0.01 -0.08 -0.04 7.38 7.08 1upbB1 PHE 342 HZ -1.05 0.05 -0.12 -0.04 7.32 6.16 1upbB1 VAL 343 H 0.07 0.53 -0.08 -0.55 8.24 8.21 1upbB1 VAL 343 HA -0.36 0.03 0.28 -0.75 4.13 3.32 1upbB1 VAL 343 HB 0.01 0.07 0.10 -0.04 2.12 2.25 1upbB1 VAL 343 HG13 -0.00 -0.02 -0.25 -0.04 0.97 0.66 1upbB1 VAL 343 HG23 0.09 0.04 -0.04 -0.04 0.95 0.99 1upbB1 GLU 344 H 0.04 0.55 -0.17 -0.55 8.60 8.47 1upbB1 GLU 344 HA 0.01 0.04 0.40 -0.75 4.29 3.99 1upbB1 GLU 344 HB2 0.09 0.07 0.10 -0.04 2.09 2.31 1upbB1 GLU 344 HB3 0.06 -0.04 -0.00 -0.04 1.99 1.97 1upbB1 GLU 344 HG2 0.02 -0.02 0.01 -0.04 2.34 2.32 1upbB1 GLU 344 HG3 0.03 0.04 0.03 -0.04 2.34 2.39 1upbB1 HIS 345 H 0.21 0.51 -0.22 -0.55 8.41 8.36 1upbB1 HIS 345 HA 0.02 0.02 0.53 -0.75 4.63 4.45 1upbB1 HIS 345 HB2 0.27 -0.00 0.10 -0.04 3.26 3.59 1upbB1 HIS 345 HB3 0.29 0.12 0.14 -0.04 3.20 3.71 1upbB1 HIS 345 HD2 0.10 0.02 -0.19 -0.04 6.97 6.86 1upbB1 HIS 345 HE1 -0.17 -0.03 -0.03 -0.04 7.75 7.48 1upbB1 PHE 346 H -0.03 0.61 -0.09 -0.55 8.34 8.28 1upbB1 PHE 346 HA -0.26 -0.01 0.40 -0.75 4.62 3.99 1upbB1 PHE 346 HB2 -0.94 0.11 0.06 -0.04 3.15 2.33 1upbB1 PHE 346 HB3 -0.42 0.11 0.02 -0.04 3.06 2.73 1upbB1 PHE 346 HD2 -0.11 0.01 -0.10 -0.04 7.28 7.04 1upbB1 PHE 346 HE2 0.08 -0.01 -0.20 -0.04 7.38 7.21 1upbB1 PHE 346 HZ 0.11 0.04 -0.18 -0.04 7.32 7.25 1upbB1 GLU 347 H -0.06 0.55 -0.17 -0.55 8.60 8.37 1upbB1 GLU 347 HA -0.16 0.09 0.42 -0.75 4.29 3.89 1upbB1 GLU 347 HB2 -0.06 0.10 0.14 -0.04 2.09 2.23 1upbB1 GLU 347 HB3 -0.07 -0.03 -0.06 -0.04 1.99 1.78 1upbB1 GLU 347 HG2 -0.02 0.07 0.01 -0.04 2.34 2.36 1upbB1 GLU 347 HG3 -0.02 -0.07 -0.04 -0.04 2.34 2.17 1upbB1 THR 348 H -0.16 0.36 -0.23 -0.55 8.28 7.70 1upbB1 THR 348 HA -0.14 0.03 0.43 -0.75 4.39 3.96 1upbB1 THR 348 HB -0.25 0.17 0.18 -0.04 4.32 4.38 1upbB1 THR 348 HG23 -0.12 -0.03 -0.03 -0.04 1.22 1.00 1upbB1 ALA 349 H -0.37 0.37 -0.21 -0.55 8.40 7.64 1upbB1 ALA 349 HA -0.27 0.01 0.29 -0.75 4.34 3.62 1upbB1 ALA 349 HB3 -0.35 -0.01 0.07 -0.04 1.41 1.07 1upbB1 THR 350 H -0.53 0.40 -0.43 -0.55 8.28 7.17 1upbB1 THR 350 HA -1.57 0.12 0.86 -0.75 4.39 3.05 1upbB1 THR 350 HB -1.12 -0.01 0.13 -0.04 4.32 3.27 1upbB1 THR 350 HG23 -1.38 -0.01 -0.07 -0.04 1.22 -0.28 1upbB1 ALA 351 H -0.28 0.29 -0.31 -0.55 8.40 7.56 1upbB1 ALA 351 HA -0.13 0.07 0.37 -0.75 4.34 3.89 1upbB1 ALA 351 HB3 -0.10 -0.02 0.12 -0.04 1.41 1.37 1upbB1 SER 352 H -0.05 0.06 -0.34 -0.55 8.46 7.58 1upbB1 SER 352 HA 0.03 0.08 0.42 -0.75 4.49 4.26 1upbB1 SER 352 HB2 0.05 -0.04 0.06 -0.04 3.95 3.97 1upbB1 SER 352 HB3 0.02 -0.06 0.02 -0.04 3.93 3.88 1upbB1 PHE 353 H 0.19 0.27 -0.37 -0.55 8.34 7.88 1upbB1 PHE 353 HA -0.05 -0.08 0.40 -0.75 4.62 4.14 1upbB1 PHE 353 HB2 -0.08 0.17 0.07 -0.04 3.15 3.27 1upbB1 PHE 353 HB3 -0.05 0.15 -0.01 -0.04 3.06 3.11 1upbB1 PHE 353 HD2 -0.08 -0.06 -0.07 -0.04 7.28 7.02 1upbB1 PHE 353 HE2 -0.09 -0.02 0.01 -0.04 7.38 7.24 1upbB1 PHE 353 HZ -0.09 -0.03 -0.07 -0.04 7.32 7.09 1upbB1 GLY 354 H 0.03 0.04 0.16 -0.55 8.43 8.11 1upbB1 GLY 354 HA2 0.04 0.18 0.81 -0.51 4.01 4.53 1upbB1 GLY 354 HA3 0.02 -0.06 0.34 -0.51 4.01 3.80 1upbB1 ALA 355 H 0.02 0.02 0.16 -0.55 8.40 8.05 1upbB1 ALA 355 HA 0.04 0.12 0.39 -0.75 4.34 4.14 1upbB1 ALA 355 HB3 0.03 0.06 0.02 -0.04 1.41 1.47 1upbB1 LYS 356 H 0.04 0.57 0.22 -0.55 8.42 8.69 1upbB1 LYS 356 HA 0.01 0.02 0.56 -0.75 4.32 4.15 1upbB1 LYS 356 HB2 0.05 0.09 -0.00 -0.04 1.87 1.97 1upbB1 LYS 356 HB3 0.04 0.16 0.08 -0.04 1.79 2.03 1upbB1 LYS 356 HG2 0.05 0.02 0.08 -0.04 1.46 1.58 1upbB1 LYS 356 HG3 0.06 -0.09 -0.03 -0.04 1.46 1.35 1upbB1 LYS 356 HD2 -0.01 0.11 0.07 -0.04 1.69 1.82 1upbB1 LYS 356 HD3 -0.01 -0.10 -0.01 -0.04 1.68 1.52 1upbB1 LYS 356 HE2 0.05 -0.11 -0.02 -0.04 2.99 2.87 1upbB1 LYS 356 HE3 0.04 -0.10 0.01 -0.04 2.99 2.91 1upbB1 GLN 357 H 0.02 0.15 0.22 -0.55 8.47 8.31 1upbB1 GLN 357 HA 0.07 0.05 0.85 -0.75 4.36 4.58 1upbB1 GLN 357 HB2 0.11 0.01 0.18 -0.04 2.15 2.41 1upbB1 GLN 357 HB3 0.11 -0.03 0.10 -0.04 2.02 2.16 1upbB1 GLN 357 HG2 0.02 0.03 0.06 -0.04 2.40 2.47 1upbB1 GLN 357 HG3 0.02 -0.04 0.10 -0.04 2.39 2.43 1upbB1 GLN 357 HE21 0.03 -0.08 0.02 -0.04 6.97 6.89 1upbB1 GLN 357 HE22 0.03 0.13 -0.03 -0.04 7.69 7.78 1upbB1 ARG 358 H 0.08 0.08 0.09 -0.55 8.46 8.15 1upbB1 ARG 358 HA 0.13 0.16 0.73 -0.75 4.34 4.60 1upbB1 ARG 358 HB2 -0.13 -0.02 0.15 -0.04 1.90 1.86 1upbB1 ARG 358 HB3 -0.01 0.28 0.14 -0.04 1.80 2.16 1upbB1 ARG 358 HG2 0.06 -0.09 0.08 -0.04 1.67 1.67 1upbB1 ARG 358 HG3 0.08 0.02 -0.19 -0.04 1.67 1.54 1upbB1 ARG 358 HD2 0.20 0.02 -0.04 -0.04 3.22 3.36 1upbB1 ARG 358 HD3 0.00 0.05 -0.08 -0.04 3.22 3.15 1upbB1 HIS 359 H -0.14 0.15 0.16 -0.55 8.41 8.03 1upbB1 HIS 359 HA -0.22 0.08 0.63 -0.75 4.63 4.36 1upbB1 HIS 359 HB2 -0.25 -0.07 0.04 -0.04 3.26 2.95 1upbB1 HIS 359 HB3 -0.71 0.06 0.04 -0.04 3.20 2.54 1upbB1 HIS 359 HD2 0.01 0.03 -0.03 -0.04 6.97 6.94 1upbB1 HIS 359 HE1 0.14 0.05 -0.00 -0.04 7.75 7.89 1upbB1 ASP 360 H 0.07 0.13 0.15 -0.55 8.40 8.20 1upbB1 ASP 360 HA 0.00 0.09 0.43 -0.75 4.63 4.39 1upbB1 ASP 360 HB2 0.03 0.08 0.10 -0.04 2.71 2.87 1upbB1 ASP 360 HB3 0.03 0.00 0.21 -0.04 2.70 2.90 1upbB1 ILE 361 H -0.17 0.25 0.18 -0.55 8.25 7.96 1upbB1 ILE 361 HA -0.01 0.22 0.89 -0.75 4.18 4.53 1upbB1 ILE 361 HB -0.15 -0.12 0.14 -0.04 1.89 1.72 1upbB1 ILE 361 HG12 -1.42 0.13 0.01 -0.04 1.49 0.17 1upbB1 ILE 361 HG13 -0.50 -0.08 -0.12 -0.04 1.21 0.47 1upbB1 ILE 361 HG23 0.09 0.10 -0.21 -0.04 0.93 0.87 1upbB1 ILE 361 HD13 -0.47 0.00 0.01 -0.04 0.88 0.38 1upbB1 GLU 362 H -0.05 0.13 -0.06 -0.55 8.60 8.08 1upbB1 GLU 362 HA -0.08 0.08 0.36 -0.75 4.29 3.90 1upbB1 GLU 362 HB2 -0.01 0.03 0.05 -0.04 2.09 2.12 1upbB1 GLU 362 HB3 -0.02 -0.00 0.00 -0.04 1.99 1.93 1upbB1 GLU 362 HG2 -0.04 -0.01 0.06 -0.04 2.34 2.31 1upbB1 GLU 362 HG3 -0.02 0.03 0.02 -0.04 2.34 2.33 1upbB1 PRO 363 HA 0.06 0.08 0.53 -0.51 4.44 4.61 1upbB1 PRO 363 HB2 0.31 0.05 -0.05 -0.04 2.28 2.55 1upbB1 PRO 363 HB3 0.21 0.04 0.05 -0.04 2.02 2.27 1upbB1 PRO 363 HG2 0.07 0.12 0.00 -0.04 2.03 2.18 1upbB1 PRO 363 HG3 0.06 0.04 0.00 -0.04 2.03 2.09 1upbB1 PRO 363 HD2 0.04 0.14 -0.27 -0.04 3.68 3.54 1upbB1 PRO 363 HD3 0.01 0.03 -0.02 -0.04 3.65 3.63 1upbB1 LEU 364 H 0.01 0.29 -0.23 -0.55 8.37 7.89 1upbB1 LEU 364 HA -0.72 0.02 0.52 -0.75 4.35 3.40 1upbB1 LEU 364 HB2 0.03 -0.05 0.07 -0.04 1.64 1.65 1upbB1 LEU 364 HB3 -0.10 0.25 0.13 -0.04 1.64 1.88 1upbB1 LEU 364 HG -0.16 0.07 -0.20 -0.04 1.64 1.30 1upbB1 LEU 364 HD13 -0.26 -0.05 0.00 -0.04 0.93 0.57 1upbB1 LEU 364 HD23 -0.05 0.03 -0.01 -0.04 0.89 0.83 1upbB1 ARG 365 H -0.12 0.47 -0.03 -0.55 8.46 8.22 1upbB1 ARG 365 HA -0.10 0.08 0.46 -0.75 4.34 4.02 1upbB1 ARG 365 HB2 -0.08 0.03 0.14 -0.04 1.90 1.94 1upbB1 ARG 365 HB3 -0.06 -0.02 -0.02 -0.04 1.80 1.66 1upbB1 ARG 365 HG2 -0.11 0.04 0.00 -0.04 1.67 1.56 1upbB1 ARG 365 HG3 -0.17 0.08 -0.03 -0.04 1.67 1.51 1upbB1 ARG 365 HD2 -0.14 -0.08 -0.09 -0.04 3.22 2.86 1upbB1 ARG 365 HD3 -0.07 -0.03 -0.04 -0.04 3.22 3.04 1upbB1 ALA 366 H -0.07 0.52 -0.25 -0.55 8.40 8.05 1upbB1 ALA 366 HA -0.02 0.03 0.39 -0.75 4.34 3.98 1upbB1 ALA 366 HB3 -0.01 0.02 0.08 -0.04 1.41 1.47 1upbB1 ARG 367 H -0.22 0.39 -0.24 -0.55 8.46 7.84 1upbB1 ARG 367 HA -0.01 0.02 0.51 -0.75 4.34 4.10 1upbB1 ARG 367 HB2 -0.62 0.06 0.15 -0.04 1.90 1.44 1upbB1 ARG 367 HB3 -0.67 0.08 0.15 -0.04 1.80 1.32 1upbB1 ARG 367 HG2 -0.33 -0.02 -0.03 -0.04 1.67 1.26 1upbB1 ARG 367 HG3 -0.04 -0.05 -0.11 -0.04 1.67 1.42 1upbB1 ARG 367 HD2 0.20 -0.09 0.09 -0.04 3.22 3.38 1upbB1 ARG 367 HD3 0.16 -0.02 0.04 -0.04 3.22 3.36 1upbB1 ILE 368 H -0.13 0.64 -0.12 -0.55 8.25 8.09 1upbB1 ILE 368 HA 0.19 -0.04 0.46 -0.75 4.18 4.03 1upbB1 ILE 368 HB -0.04 0.12 0.18 -0.04 1.89 2.11 1upbB1 ILE 368 HG12 -0.14 -0.09 0.00 -0.04 1.49 1.21 1upbB1 ILE 368 HG13 -0.19 0.00 0.03 -0.04 1.21 1.02 1upbB1 ILE 368 HG23 0.15 -0.00 -0.11 -0.04 0.93 0.93 1upbB1 ILE 368 HD13 -0.15 0.01 -0.05 -0.04 0.88 0.65 1upbB1 ALA 369 H 0.01 0.58 -0.17 -0.55 8.40 8.27 1upbB1 ALA 369 HA 0.04 0.02 0.32 -0.75 4.34 3.98 1upbB1 ALA 369 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 1upbB1 GLU 370 H 0.05 0.43 -0.35 -0.55 8.60 8.18 1upbB1 GLU 370 HA 0.01 0.01 0.35 -0.75 4.29 3.90 1upbB1 GLU 370 HB2 0.03 0.08 0.12 -0.04 2.09 2.27 1upbB1 GLU 370 HB3 0.08 0.13 0.18 -0.04 1.99 2.33 1upbB1 GLU 370 HG2 -0.06 -0.04 -0.17 -0.04 2.34 2.03 1upbB1 GLU 370 HG3 -0.01 -0.05 0.01 -0.04 2.34 2.26 1upbB1 PHE 371 H 0.25 0.52 -0.13 -0.55 8.34 8.43 1upbB1 PHE 371 HA -0.15 -0.02 0.48 -0.75 4.62 4.17 1upbB1 PHE 371 HB2 -0.13 0.21 0.19 -0.04 3.15 3.38 1upbB1 PHE 371 HB3 -0.72 -0.12 -0.04 -0.04 3.06 2.14 1upbB1 PHE 371 HD2 -0.53 0.04 0.04 -0.04 7.28 6.79 1upbB1 PHE 371 HE2 -0.06 0.03 0.04 -0.04 7.38 7.35 1upbB1 PHE 371 HZ 0.01 0.09 0.05 -0.04 7.32 7.43 1upbB1 LEU 372 H -0.00 0.57 -0.13 -0.55 8.37 8.26 1upbB1 LEU 372 HA -0.08 -0.03 0.31 -0.75 4.35 3.80 1upbB1 LEU 372 HB2 0.02 0.12 0.11 -0.04 1.64 1.85 1upbB1 LEU 372 HB3 0.01 -0.05 0.01 -0.04 1.64 1.58 1upbB1 LEU 372 HG -0.04 0.06 0.03 -0.04 1.64 1.65 1upbB1 LEU 372 HD13 0.10 0.01 -0.05 -0.04 0.93 0.95 1upbB1 LEU 372 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.82 1upbB1 ALA 373 H 0.02 0.36 -0.42 -0.55 8.40 7.80 1upbB1 ALA 373 HA 0.01 0.09 0.60 -0.75 4.34 4.29 1upbB1 ALA 373 HB3 0.01 -0.02 0.05 -0.04 1.41 1.41 1upbB1 ASP 374 H 0.03 0.33 -0.38 -0.55 8.40 7.83 1upbB1 ASP 374 HA -0.00 -0.00 0.37 -0.75 4.63 4.24 1upbB1 ASP 374 HB2 0.07 0.15 0.22 -0.04 2.71 3.12 1upbB1 ASP 374 HB3 0.13 -0.08 0.13 -0.04 2.70 2.84 1upbB1 PRO 375 HA -0.02 0.13 0.62 -0.51 4.44 4.67 1upbB1 PRO 375 HB2 -0.03 -0.07 0.08 -0.04 2.28 2.21 1upbB1 PRO 375 HB3 -0.02 0.09 0.13 -0.04 2.02 2.18 1upbB1 PRO 375 HG2 -0.04 -0.05 0.00 -0.04 2.03 1.90 1upbB1 PRO 375 HG3 -0.02 0.03 0.06 -0.04 2.03 2.06 1upbB1 PRO 375 HD2 -0.03 -0.04 0.20 -0.04 3.68 3.76 1upbB1 PRO 375 HD3 -0.02 0.20 0.10 -0.04 3.65 3.90 1upbB1 GLU 376 H -0.07 0.04 -0.16 -0.55 8.60 7.86 1upbB1 GLU 376 HA -0.17 0.01 0.30 -0.75 4.29 3.67 1upbB1 GLU 376 HB2 -0.20 -0.01 0.07 -0.04 2.09 1.91 1upbB1 GLU 376 HB3 -0.86 -0.03 -0.15 -0.04 1.99 0.91 1upbB1 GLU 376 HG2 -0.30 0.01 0.10 -0.04 2.34 2.10 1upbB1 GLU 376 HG3 -0.18 -0.01 0.03 -0.04 2.34 2.14 1upbB1 THR 377 H -0.21 0.13 0.20 -0.55 8.28 7.85 1upbB1 THR 377 HA -0.09 0.14 0.80 -0.75 4.39 4.48 1upbB1 THR 377 HB -0.09 -0.04 0.13 -0.04 4.32 4.27 1upbB1 THR 377 HG23 -0.03 0.02 -0.03 -0.04 1.22 1.14 1upbB1 TYR 378 H 0.10 0.24 0.08 -0.55 8.29 8.16 1upbB1 TYR 378 HA -0.02 0.11 0.84 -0.75 4.56 4.74 1upbB1 TYR 378 HB2 -0.05 0.36 -0.02 -0.04 3.06 3.31 1upbB1 TYR 378 HB3 -0.03 -0.16 -0.06 -0.04 2.98 2.68 1upbB1 TYR 378 HD2 -0.03 -0.01 -0.08 -0.04 7.15 6.99 1upbB1 TYR 378 HE2 -0.02 0.03 -0.08 -0.04 6.85 6.74 1upbB1 GLU 379 H 0.10 0.05 0.13 -0.55 8.60 8.33 1upbB1 GLU 379 HA 0.02 0.10 0.37 -0.75 4.29 4.02 1upbB1 ASP 380 H 0.04 -0.08 -0.06 -0.55 8.40 7.76 1upbB1 ASP 380 HA -0.01 0.09 0.56 -0.75 4.63 4.51 1upbB1 ASP 380 HB2 -0.05 -0.21 0.08 -0.04 2.71 2.48 1upbB1 ASP 380 HB3 -0.02 0.01 0.08 -0.04 2.70 2.73 1upbB1 GLY 381 H -0.06 -0.05 -0.15 -0.55 8.43 7.62 1upbB1 GLY 381 HA2 -0.03 0.19 0.45 -0.51 4.01 4.12 1upbB1 GLY 381 HA3 -0.07 0.03 0.10 -0.51 4.01 3.56 1upbB1 MET 382 H -0.08 0.42 0.25 -0.55 8.47 8.51 1upbB1 MET 382 HA -0.02 0.17 0.76 -0.75 4.52 4.68 1upbB1 MET 382 HB2 -0.11 -0.03 -0.05 -0.04 2.15 1.93 1upbB1 MET 382 HB3 -0.10 0.00 0.06 -0.04 2.03 1.96 1upbB1 MET 382 HG2 -0.02 0.03 -0.10 -0.04 2.63 2.49 1upbB1 MET 382 HG3 -0.05 0.08 -0.15 -0.04 2.56 2.40 1upbB1 MET 382 HE3 -0.04 0.01 -0.26 -0.04 2.10 1.76 1upbB1 ARG 383 H -0.19 0.20 0.15 -0.55 8.46 8.06 1upbB1 ARG 383 HA -0.32 0.24 0.89 -0.75 4.34 4.40 1upbB1 ARG 383 HB2 -0.63 0.04 0.11 -0.04 1.90 1.38 1upbB1 ARG 383 HB3 -0.56 -0.04 0.12 -0.04 1.80 1.28 1upbB1 ARG 383 HG2 -0.91 -0.00 -0.13 -0.04 1.67 0.58 1upbB1 ARG 383 HG3 -0.56 0.08 -0.02 -0.04 1.67 1.13 1upbB1 ARG 383 HD2 -0.16 0.04 0.06 -0.04 3.22 3.11 1upbB1 ARG 383 HD3 -0.37 0.09 -0.03 -0.04 3.22 2.88 1upbB1 VAL 384 H -0.26 0.24 0.14 -0.55 8.24 7.80 1upbB1 VAL 384 HA -0.15 0.07 0.22 -0.75 4.13 3.52 1upbB1 VAL 384 HB -0.71 0.05 0.09 -0.04 2.12 1.50 1upbB1 VAL 384 HG13 0.03 0.01 -0.12 -0.04 0.97 0.85 1upbB1 VAL 384 HG23 -0.12 -0.01 -0.04 -0.04 0.95 0.75 1upbB1 HIS 385 H 0.04 0.11 -0.14 -0.55 8.41 7.88 1upbB1 HIS 385 HA 0.01 0.07 0.35 -0.75 4.63 4.31 1upbB1 HIS 385 HB2 -0.32 0.19 -0.24 -0.04 3.26 2.86 1upbB1 HIS 385 HB3 -0.27 0.02 -0.00 -0.04 3.20 2.90 1upbB1 HIS 385 HD2 -0.04 0.51 0.01 -0.04 6.97 7.40 1upbB1 HIS 385 HE1 0.12 0.05 0.04 -0.04 7.75 7.91 1upbB1 GLN 386 H -0.41 0.06 -0.38 -0.55 8.47 7.19 1upbB1 GLN 386 HA -0.04 0.27 0.48 -0.75 4.36 4.32 1upbB1 GLN 386 HB2 -0.14 -0.00 0.11 -0.04 2.15 2.07 1upbB1 GLN 386 HB3 -0.05 -0.01 0.03 -0.04 2.02 1.94 1upbB1 GLN 386 HG2 -0.01 0.30 0.03 -0.04 2.40 2.68 1upbB1 GLN 386 HG3 -0.29 -0.15 0.03 -0.04 2.39 1.94 1upbB1 GLN 386 HE21 0.10 0.29 -0.05 -0.04 6.97 7.27 1upbB1 GLN 386 HE22 0.06 0.50 -0.04 -0.04 7.69 8.16 1upbB1 VAL 387 H -0.09 0.26 -0.24 -0.55 8.24 7.61 1upbB1 VAL 387 HA -0.03 0.04 0.36 -0.75 4.13 3.74 1upbB1 VAL 387 HB -0.04 0.10 0.10 -0.04 2.12 2.24 1upbB1 VAL 387 HG13 -0.04 -0.01 -0.17 -0.04 0.97 0.71 1upbB1 VAL 387 HG23 -0.10 0.03 -0.13 -0.04 0.95 0.70 1upbB1 ILE 388 H 0.05 0.50 -0.11 -0.55 8.25 8.14 1upbB1 ILE 388 HA 0.11 0.02 0.33 -0.75 4.18 3.88 1upbB1 ILE 388 HB 0.16 0.06 0.01 -0.04 1.89 2.09 1upbB1 ILE 388 HG12 0.19 0.02 -0.10 -0.04 1.49 1.56 1upbB1 ILE 388 HG13 0.14 -0.08 -0.09 -0.04 1.21 1.14 1upbB1 ILE 388 HG23 0.17 0.02 -0.35 -0.04 0.93 0.74 1upbB1 ILE 388 HD13 0.30 -0.00 -0.33 -0.04 0.88 0.81 1upbB1 ASP 389 H 0.03 0.59 -0.12 -0.55 8.40 8.35 1upbB1 ASP 389 HA 0.05 0.04 0.49 -0.75 4.63 4.46 1upbB1 ASP 389 HB2 0.00 0.05 0.23 -0.04 2.71 2.94 1upbB1 ASP 389 HB3 0.01 0.04 0.15 -0.04 2.70 2.86 1upbB1 SER 390 H 0.03 0.36 -0.42 -0.55 8.46 7.89 1upbB1 SER 390 HA 0.03 0.04 0.42 -0.75 4.49 4.24 1upbB1 SER 390 HB2 0.01 0.09 0.04 -0.04 3.95 4.05 1upbB1 SER 390 HB3 0.01 -0.09 -0.04 -0.04 3.93 3.77 1upbB1 MET 391 H 0.08 0.43 -0.11 -0.55 8.47 8.32 1upbB1 MET 391 HA 0.18 0.02 0.43 -0.75 4.52 4.39 1upbB1 MET 391 HB2 0.16 0.09 0.12 -0.04 2.15 2.48 1upbB1 MET 391 HB3 0.32 0.00 -0.02 -0.04 2.03 2.30 1upbB1 MET 391 HG2 0.03 -0.02 -0.05 -0.04 2.63 2.55 1upbB1 MET 391 HG3 0.05 0.21 0.01 -0.04 2.56 2.79 1upbB1 MET 391 HE3 0.16 0.03 -0.21 -0.04 2.10 2.04 1upbB1 ASN 392 H 0.11 0.61 -0.17 -0.55 8.53 8.53 1upbB1 ASN 392 HA 0.09 0.02 0.37 -0.75 4.76 4.48 1upbB1 ASN 392 HB2 0.07 0.15 0.19 -0.04 2.88 3.24 1upbB1 ASN 392 HB3 0.06 -0.01 -0.01 -0.04 2.79 2.78 1upbB1 ASN 392 HD21 0.10 0.43 -0.02 -0.04 7.03 7.49 1upbB1 ASN 392 HD22 0.07 -0.03 -0.01 -0.04 7.74 7.74 1upbB1 THR 393 H 0.07 0.48 -0.17 -0.55 8.28 8.12 1upbB1 THR 393 HA 0.05 0.03 0.36 -0.75 4.39 4.07 1upbB1 THR 393 HB 0.05 0.11 0.15 -0.04 4.32 4.59 1upbB1 THR 393 HG23 0.03 -0.02 -0.07 -0.04 1.22 1.12 1upbB1 VAL 394 H 0.14 0.37 -0.28 -0.55 8.24 7.91 1upbB1 VAL 394 HA 0.10 0.05 0.42 -0.75 4.13 3.95 1upbB1 VAL 394 HB 0.29 0.05 0.04 -0.04 2.12 2.46 1upbB1 VAL 394 HG13 0.20 -0.01 -0.24 -0.04 0.97 0.88 1upbB1 VAL 394 HG23 0.07 0.02 0.00 -0.04 0.95 0.99 1upbB1 MET 395 H 0.18 0.56 -0.07 -0.55 8.47 8.59 1upbB1 MET 395 HA -0.27 0.03 0.48 -0.75 4.52 4.00 1upbB1 MET 395 HB2 -0.38 -0.05 0.05 -0.04 2.15 1.73 1upbB1 MET 395 HB3 -0.04 0.05 0.11 -0.04 2.03 2.12 1upbB1 MET 395 HG2 -0.14 -0.01 -0.15 -0.04 2.63 2.28 1upbB1 MET 395 HG3 -0.11 0.06 -0.27 -0.04 2.56 2.20 1upbB1 MET 395 HE3 -0.97 0.01 -0.18 -0.04 2.10 0.92 1upbB1 GLU 396 H 0.03 0.51 -0.22 -0.55 8.60 8.37 1upbB1 GLU 396 HA -0.00 0.06 0.39 -0.75 4.29 3.98 1upbB1 GLU 396 HB2 0.02 -0.00 0.07 -0.04 2.09 2.14 1upbB1 GLU 396 HB3 0.03 0.08 0.08 -0.04 1.99 2.14 1upbB1 GLU 396 HG2 0.01 0.02 -0.12 -0.04 2.34 2.22 1upbB1 GLU 396 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 1upbB1 GLU 397 H 0.04 0.26 -0.26 -0.55 8.60 8.09 1upbB1 GLU 397 HA 0.02 0.00 0.49 -0.75 4.29 4.05 1upbB1 GLU 397 HB2 0.05 0.08 0.18 -0.04 2.09 2.37 1upbB1 GLU 397 HB3 0.03 -0.06 -0.01 -0.04 1.99 1.91 1upbB1 GLU 397 HG2 0.02 -0.07 0.02 -0.04 2.34 2.27 1upbB1 GLU 397 HG3 0.03 0.09 0.06 -0.04 2.34 2.48 1upbB1 ALA 398 H 0.02 0.36 -0.17 -0.55 8.40 8.07 1upbB1 ALA 398 HA 0.02 0.03 0.36 -0.75 4.34 4.00 1upbB1 ALA 398 HB3 0.05 -0.03 0.06 -0.04 1.41 1.45 1upbB1 ALA 399 H -0.03 0.47 -0.06 -0.55 8.40 8.23 1upbB1 ALA 399 HA -0.02 0.03 0.72 -0.75 4.34 4.32 1upbB1 ALA 399 HB3 -0.05 -0.04 -0.10 -0.04 1.41 1.18 1upbB1 GLU 400 H -0.01 0.08 0.13 -0.55 8.60 8.25 1upbB1 GLU 400 HA 0.00 0.07 0.58 -0.75 4.29 4.20 1upbB1 GLU 400 HB2 0.00 -0.02 -0.02 -0.04 2.09 2.01 1upbB1 GLU 400 HB3 0.00 0.02 0.06 -0.04 1.99 2.04 1upbB1 GLU 400 HG2 0.00 0.03 0.11 -0.04 2.34 2.45 1upbB1 GLU 400 HG3 0.00 -0.03 0.04 -0.04 2.34 2.32 1upbB1 PRO 401 HA 0.01 0.02 0.45 -0.51 4.44 4.41 1upbB1 PRO 401 HB2 0.01 0.01 0.03 -0.04 2.28 2.29 1upbB1 PRO 401 HB3 0.01 -0.01 0.11 -0.04 2.02 2.09 1upbB1 PRO 401 HG2 0.01 -0.02 0.10 -0.04 2.03 2.07 1upbB1 PRO 401 HG3 0.01 0.04 0.11 -0.04 2.03 2.15 1upbB1 PRO 401 HD2 0.00 0.05 0.20 -0.04 3.68 3.90 1upbB1 PRO 401 HD3 0.00 0.19 0.23 -0.04 3.65 4.03 1upbB1 GLY 402 H 0.01 0.07 0.22 -0.55 8.43 8.19 1upbB1 GLY 402 HA2 0.01 0.29 0.42 -0.51 4.01 4.22 1upbB1 GLY 402 HA3 0.01 -0.01 0.45 -0.51 4.01 3.95 1upbB1 GLU 403 H 0.00 0.31 -0.17 -0.55 8.60 8.20 1upbB1 GLU 403 HA 0.01 0.18 0.77 -0.75 4.29 4.50 1upbB1 GLU 403 HB2 -0.00 0.09 -0.04 -0.04 2.09 2.09 1upbB1 GLU 403 HB3 -0.00 -0.13 0.11 -0.04 1.99 1.93 1upbB1 GLU 403 HG2 0.01 0.08 -0.10 -0.04 2.34 2.28 1upbB1 GLU 403 HG3 0.01 0.12 -0.45 -0.04 2.34 1.98 1upbB1 GLY 404 H -0.01 0.07 0.08 -0.55 8.43 8.03 1upbB1 GLY 404 HA2 -0.06 0.19 0.43 -0.51 4.01 4.06 1upbB1 GLY 404 HA3 -0.08 0.09 0.65 -0.51 4.01 4.16 1upbB1 THR 405 H -0.08 0.53 0.27 -0.55 8.28 8.45 1upbB1 THR 405 HA 0.04 0.33 0.93 -0.75 4.39 4.93 1upbB1 THR 405 HB 0.01 -0.11 0.07 -0.04 4.32 4.25 1upbB1 THR 405 HG23 0.03 0.01 -0.19 -0.04 1.22 1.03 1upbB1 ILE 406 H 0.11 0.75 0.31 -0.55 8.25 8.87 1upbB1 ILE 406 HA 0.13 0.16 1.00 -0.75 4.18 4.72 1upbB1 ILE 406 HB 0.32 0.09 0.16 -0.04 1.89 2.42 1upbB1 ILE 406 HG12 0.14 -0.06 -0.03 -0.04 1.49 1.49 1upbB1 ILE 406 HG13 0.03 0.07 -0.21 -0.04 1.21 1.06 1upbB1 ILE 406 HG23 0.29 -0.06 -0.18 -0.04 0.93 0.94 1upbB1 ILE 406 HD13 0.13 0.04 -0.06 -0.04 0.88 0.95 1upbB1 VAL 407 H 0.11 0.81 0.38 -0.55 8.24 8.98 1upbB1 VAL 407 HA -0.11 0.26 0.92 -0.75 4.13 4.45 1upbB1 VAL 407 HB 0.04 -0.07 0.09 -0.04 2.12 2.14 1upbB1 VAL 407 HG13 -0.01 -0.03 -0.18 -0.04 0.97 0.71 1upbB1 VAL 407 HG23 -0.01 0.03 -0.26 -0.04 0.95 0.67 1upbB1 SER 408 H -0.09 0.75 0.38 -0.55 8.46 8.95 1upbB1 SER 408 HA 0.24 0.17 1.04 -0.75 4.49 5.19 1upbB1 SER 408 HB2 0.23 0.04 -0.12 -0.04 3.95 4.06 1upbB1 SER 408 HB3 -0.11 0.03 0.09 -0.04 3.93 3.90 1upbB1 ASP 409 H 0.39 0.47 0.29 -0.55 8.40 9.00 1upbB1 ASP 409 HA 0.33 0.07 0.62 -0.75 4.63 4.90 1upbB1 ASP 409 HB2 0.29 0.15 0.18 -0.04 2.71 3.29 1upbB1 ASP 409 HB3 0.55 -0.12 0.19 -0.04 2.70 3.27 1upbB1 ILE 410 H 0.29 -0.01 0.21 -0.55 8.25 8.19 1upbB1 ILE 410 HA -0.16 0.27 0.77 -0.75 4.18 4.31 1upbB1 ILE 410 HB 0.16 -0.14 -0.05 -0.04 1.89 1.81 1upbB1 ILE 410 HG12 0.14 -0.20 -0.16 -0.04 1.49 1.24 1upbB1 ILE 410 HG13 0.04 0.09 -0.68 -0.04 1.21 0.62 1upbB1 ILE 410 HG23 -0.02 0.10 -0.04 -0.04 0.93 0.93 1upbB1 ILE 410 HD13 -0.14 0.08 -0.23 -0.04 0.88 0.54 1upbB1 GLY 411 H -0.27 0.46 0.24 -0.55 8.43 8.31 1upbB1 GLY 411 HA2 0.11 0.09 0.41 -0.51 4.01 4.10 1upbB1 GLY 411 HA3 0.23 -0.02 0.52 -0.51 4.01 4.23 1upbB1 PHE 412 H 0.21 0.01 0.20 -0.55 8.34 8.21 1upbB1 PHE 412 HA -0.16 0.22 0.52 -0.75 4.62 4.45 1upbB1 PHE 412 HB2 -0.19 -0.07 0.07 -0.04 3.15 2.92 1upbB1 PHE 412 HB3 -0.40 -0.06 0.05 -0.04 3.06 2.61 1upbB1 PHE 412 HD2 -0.72 -0.04 -0.02 -0.04 7.28 6.46 1upbB1 PHE 412 HE2 0.21 0.07 -0.08 -0.04 7.38 7.54 1upbB1 PHE 412 HZ 0.43 0.12 -0.10 -0.04 7.32 7.72 1upbB1 PHE 413 H 0.34 -0.02 -0.17 -0.55 8.34 7.94 1upbB1 PHE 413 HA -0.04 0.11 0.27 -0.75 4.62 4.22 1upbB1 PHE 413 HB2 0.05 0.12 -0.05 -0.04 3.15 3.23 1upbB1 PHE 413 HB3 0.19 -0.05 0.01 -0.04 3.06 3.17 1upbB1 PHE 413 HD2 0.11 -0.02 -0.23 -0.04 7.28 7.10 1upbB1 PHE 413 HE2 0.10 0.19 -0.24 -0.04 7.38 7.38 1upbB1 PHE 413 HZ 0.09 -0.13 -0.33 -0.04 7.32 6.92 1upbB1 ARG 414 H -1.08 0.08 -0.62 -0.55 8.46 6.29 1upbB1 ARG 414 HA -0.41 0.11 0.34 -0.75 4.34 3.63 1upbB1 ARG 414 HB2 -0.88 -0.14 0.13 -0.04 1.90 0.97 1upbB1 ARG 414 HB3 -0.73 0.09 0.11 -0.04 1.80 1.23 1upbB1 ARG 414 HG2 -0.22 0.01 0.02 -0.04 1.67 1.45 1upbB1 ARG 414 HG3 -0.30 0.13 0.03 -0.04 1.67 1.48 1upbB1 ARG 414 HD2 -0.83 -0.05 -0.48 -0.04 3.22 1.82 1upbB1 ARG 414 HD3 -0.40 0.06 -0.15 -0.04 3.22 2.69 1upbB1 HIS 415 H -0.36 0.29 -0.23 -0.55 8.41 7.57 1upbB1 HIS 415 HA -0.30 0.12 0.51 -0.75 4.63 4.20 1upbB1 HIS 415 HB2 -0.39 0.09 0.08 -0.04 3.26 3.00 1upbB1 HIS 415 HB3 -0.23 -0.02 0.02 -0.04 3.20 2.93 1upbB1 HIS 415 HD2 -0.66 -0.04 0.07 -0.04 6.97 6.31 1upbB1 HIS 415 HE1 0.12 0.12 0.00 -0.04 7.75 7.96 1upbB1 TYR 416 H 0.20 0.16 -0.27 -0.55 8.29 7.83 1upbB1 TYR 416 HA -0.14 0.12 0.56 -0.75 4.56 4.34 1upbB1 TYR 416 HB2 0.14 0.15 0.06 -0.04 3.06 3.37 1upbB1 TYR 416 HB3 0.38 0.01 -0.16 -0.04 2.98 3.17 1upbB1 TYR 416 HD2 0.11 0.07 -0.05 -0.04 7.15 7.24 1upbB1 TYR 416 HE2 -0.30 0.00 -0.05 -0.04 6.85 6.46 1upbB1 GLY 417 H 0.10 0.34 -0.22 -0.55 8.43 8.10 1upbB1 GLY 417 HA2 0.04 -0.01 0.43 -0.51 4.01 3.96 1upbB1 GLY 417 HA3 0.14 0.08 0.24 -0.51 4.01 3.96 1upbB1 VAL 418 H -0.24 0.27 -0.21 -0.55 8.24 7.52 1upbB1 VAL 418 HA -0.46 0.12 0.27 -0.75 4.13 3.30 1upbB1 VAL 418 HB -0.24 0.03 0.06 -0.04 2.12 1.92 1upbB1 VAL 418 HG13 -0.04 0.02 -0.31 -0.04 0.97 0.60 1upbB1 VAL 418 HG23 -0.56 0.02 -0.05 -0.04 0.95 0.33 1upbB1 LEU 419 H -0.39 0.18 -0.40 -0.55 8.37 7.22 1upbB1 LEU 419 HA -0.35 0.10 0.42 -0.75 4.35 3.77 1upbB1 LEU 419 HB2 -1.32 -0.01 0.12 -0.04 1.64 0.39 1upbB1 LEU 419 HB3 -1.17 -0.01 -0.01 -0.04 1.64 0.41 1upbB1 LEU 419 HG -0.37 0.04 -0.00 -0.04 1.64 1.27 1upbB1 LEU 419 HD13 -0.58 -0.06 -0.05 -0.04 0.93 0.20 1upbB1 LEU 419 HD23 -0.27 -0.00 -0.05 -0.04 0.89 0.53 1upbB1 PHE 420 H -0.20 0.29 -0.19 -0.55 8.34 7.69 1upbB1 PHE 420 HA -0.05 0.18 0.43 -0.75 4.62 4.42 1upbB1 PHE 420 HB2 0.05 0.00 -0.03 -0.04 3.15 3.13 1upbB1 PHE 420 HB3 0.06 -0.04 -0.06 -0.04 3.06 2.97 1upbB1 PHE 420 HD2 0.09 0.01 -0.10 -0.04 7.28 7.24 1upbB1 PHE 420 HE2 -0.19 -0.04 -0.01 -0.04 7.38 7.10 1upbB1 PHE 420 HZ -0.88 0.02 -0.06 -0.04 7.32 6.36 1upbB1 ALA 421 H -0.15 0.35 0.05 -0.55 8.40 8.09 1upbB1 ALA 421 HA 0.06 -0.09 0.28 -0.75 4.34 3.83 1upbB1 ALA 421 HB3 -0.21 0.01 0.01 -0.04 1.41 1.19 1upbB1 ARG 422 H 0.07 0.02 0.13 -0.55 8.46 8.13 1upbB1 ARG 422 HA 0.03 0.04 0.49 -0.75 4.34 4.14 1upbB1 ARG 422 HB2 0.04 0.01 0.08 -0.04 1.90 1.99 1upbB1 ARG 422 HB3 0.06 -0.07 0.13 -0.04 1.80 1.88 1upbB1 ARG 422 HG2 0.03 0.03 -0.38 -0.04 1.67 1.31 1upbB1 ARG 422 HG3 0.03 -0.04 -0.19 -0.04 1.67 1.43 1upbB1 ARG 422 HD2 0.03 -0.02 -0.03 -0.04 3.22 3.15 1upbB1 ARG 422 HD3 0.01 -0.00 -0.07 -0.04 3.22 3.11 1upbB1 ALA 423 H 0.03 0.19 0.06 -0.55 8.40 8.14 1upbB1 ALA 423 HA 0.09 0.21 0.45 -0.75 4.34 4.33 1upbB1 ALA 423 HB3 0.10 0.03 -0.24 -0.04 1.41 1.26 1upbB1 ASP 424 H 0.04 0.33 -0.04 -0.55 8.40 8.19 1upbB1 ASP 424 HA 0.03 0.06 0.95 -0.75 4.63 4.91 1upbB1 ASP 424 HB2 0.02 -0.02 -0.02 -0.04 2.71 2.65 1upbB1 ASP 424 HB3 0.02 0.12 0.06 -0.04 2.70 2.85 1upbB1 GLN 425 H 0.03 0.18 -0.10 -0.55 8.47 8.03 1upbB1 GLN 425 HA -0.00 0.13 0.38 -0.75 4.36 4.12 1upbB1 GLN 425 HB2 0.01 -0.00 0.13 -0.04 2.15 2.24 1upbB1 GLN 425 HB3 0.02 0.27 -0.12 -0.04 2.02 2.15 1upbB1 GLN 425 HG2 0.04 -0.18 -0.25 -0.04 2.40 1.97 1upbB1 GLN 425 HG3 0.05 0.18 -0.47 -0.04 2.39 2.11 1upbB1 GLN 425 HE21 0.03 -0.18 -0.07 -0.04 6.97 6.71 1upbB1 GLN 425 HE22 0.03 0.38 -0.19 -0.04 7.69 7.87 1upbB1 PRO 426 HA -0.16 0.08 0.33 -0.51 4.44 4.17 1upbB1 PRO 426 HB2 -0.35 0.09 -0.01 -0.04 2.28 1.97 1upbB1 PRO 426 HB3 -0.40 -0.07 0.02 -0.04 2.02 1.52 1upbB1 PRO 426 HG2 -0.10 0.01 0.06 -0.04 2.03 1.95 1upbB1 PRO 426 HG3 -0.11 -0.01 -0.01 -0.04 2.03 1.86 1upbB1 PRO 426 HD2 -0.04 0.14 0.16 -0.04 3.68 3.90 1upbB1 PRO 426 HD3 -0.04 0.19 0.13 -0.04 3.65 3.89 1upbB1 PHE 427 H -0.09 0.33 0.22 -0.55 8.34 8.24 1upbB1 PHE 427 HA 0.05 0.06 0.37 -0.75 4.62 4.34 1upbB1 PHE 427 HB2 0.02 0.27 -0.01 -0.04 3.15 3.39 1upbB1 PHE 427 HB3 0.02 -0.10 0.11 -0.04 3.06 3.04 1upbB1 PHE 427 HD2 0.02 0.09 -0.01 -0.04 7.28 7.34 1upbB1 PHE 427 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 1upbB1 PHE 427 HZ 0.01 -0.04 -0.00 -0.04 7.32 7.24 1upbB1 GLY 428 H 0.11 0.43 -0.45 -0.55 8.43 7.98 1upbB1 GLY 428 HA2 0.09 0.23 0.56 -0.51 4.01 4.39 1upbB1 GLY 428 HA3 0.09 -0.13 0.24 -0.51 4.01 3.70 1upbB1 PHE 429 H 0.25 0.18 -0.16 -0.55 8.34 8.05 1upbB1 PHE 429 HA 0.08 0.31 0.75 -0.75 4.62 5.01 1upbB1 PHE 429 HB2 0.06 0.10 -0.16 -0.04 3.15 3.11 1upbB1 PHE 429 HB3 0.08 -0.02 0.02 -0.04 3.06 3.10 1upbB1 PHE 429 HD2 0.08 0.13 -0.15 -0.04 7.28 7.29 1upbB1 PHE 429 HE2 0.01 -0.14 -0.23 -0.04 7.38 6.97 1upbB1 PHE 429 HZ -0.07 -0.13 -0.20 -0.04 7.32 6.89 1upbB1 LEU 430 H -0.41 0.63 0.23 -0.55 8.37 8.27 1upbB1 LEU 430 HA -0.06 0.13 0.76 -0.75 4.35 4.43 1upbB1 LEU 430 HB2 -0.03 0.17 -0.16 -0.04 1.64 1.58 1upbB1 LEU 430 HB3 -0.06 -0.18 -0.01 -0.04 1.64 1.35 1upbB1 LEU 430 HG -0.02 -0.08 -0.02 -0.04 1.64 1.49 1upbB1 LEU 430 HD13 -0.01 0.07 -0.06 -0.04 0.93 0.88 1upbB1 LEU 430 HD23 -0.08 -0.02 -0.11 -0.04 0.89 0.64 1upbB1 THR 431 H -0.06 0.37 0.23 -0.55 8.28 8.27 1upbB1 THR 431 HA 0.09 0.16 0.46 -0.75 4.39 4.34 1upbB1 THR 431 HB -0.39 0.09 -0.14 -0.04 4.32 3.84 1upbB1 THR 431 HG23 0.04 -0.01 -0.31 -0.04 1.22 0.90 1upbB1 SER 432 H -0.59 0.16 0.08 -0.55 8.46 7.56 1upbB1 SER 432 HA -0.32 0.21 0.81 -0.75 4.49 4.44 1upbB1 SER 432 HB2 -1.68 0.11 0.06 -0.04 3.95 2.40 1upbB1 SER 432 HB3 -0.62 -0.04 0.19 -0.04 3.93 3.42 1upbB1 ALA 433 H -0.07 0.25 0.20 -0.55 8.40 8.23 1upbB1 ALA 433 HA 0.11 0.10 0.45 -0.75 4.34 4.25 1upbB1 ALA 433 HB3 -0.11 0.04 0.12 -0.04 1.41 1.41 1upbB1 GLY 434 H -0.07 -0.03 -0.00 -0.55 8.43 7.78 1upbB1 GLY 434 HA2 -0.08 0.41 0.57 -0.51 4.01 4.41 1upbB1 GLY 434 HA3 -0.05 0.23 0.03 -0.51 4.01 3.71 1upbB1 CYS 435 H -0.06 -0.11 -0.13 -0.55 8.50 7.66 1upbB1 CYS 435 HA -0.03 0.27 0.51 -0.75 4.58 4.58 1upbB1 CYS 435 HB2 -0.00 0.17 -0.01 -0.04 2.97 3.08 1upbB1 CYS 435 HB3 -0.01 -0.14 0.07 -0.04 2.97 2.85 1upbB1 SER 436 H -0.10 -0.05 -0.13 -0.55 8.46 7.63 1upbB1 SER 436 HA -0.12 -0.00 0.27 -0.75 4.49 3.88 1upbB1 SER 436 HB2 -0.02 0.19 -0.32 -0.04 3.95 3.76 1upbB1 SER 436 HB3 -0.02 -0.19 0.09 -0.04 3.93 3.76 1upbB1 SER 437 H 0.05 0.04 -0.17 -0.55 8.46 7.83 1upbB1 SER 437 HA 0.00 0.14 0.64 -0.75 4.49 4.51 1upbB1 SER 437 HB2 0.08 0.07 -0.00 -0.04 3.95 4.06 1upbB1 SER 437 HB3 0.34 -0.08 0.00 -0.04 3.93 4.16 1upbB1 PHE 438 H 0.10 0.17 0.18 -0.55 8.34 8.23 1upbB1 PHE 438 HA 0.12 -0.11 0.61 -0.75 4.62 4.48 1upbB1 PHE 438 HB2 0.11 -0.23 0.25 -0.04 3.15 3.24 1upbB1 PHE 438 HB3 0.08 0.06 0.15 -0.04 3.06 3.31 1upbB1 PHE 438 HD2 0.01 -0.10 -0.02 -0.04 7.28 7.12 1upbB1 PHE 438 HE2 -0.00 0.02 -0.03 -0.04 7.38 7.33 1upbB1 PHE 438 HZ -0.00 0.06 -0.00 -0.04 7.32 7.33 1upbB1 GLY 439 H 0.19 -0.07 0.16 -0.55 8.43 8.16 1upbB1 GLY 439 HA2 0.01 0.10 0.28 -0.51 4.01 3.90 1upbB1 GLY 439 HA3 0.04 0.20 0.49 -0.51 4.01 4.23 1upbB1 TYR 440 H 0.41 0.18 -0.25 -0.55 8.29 8.09 1upbB1 TYR 440 HA 0.11 0.10 0.28 -0.75 4.56 4.30 1upbB1 TYR 440 HB2 0.21 0.21 0.07 -0.04 3.06 3.51 1upbB1 TYR 440 HB3 0.12 -0.15 0.10 -0.04 2.98 3.01 1upbB1 TYR 440 HD2 0.02 0.05 -0.09 -0.04 7.15 7.08 1upbB1 TYR 440 HE2 -0.08 0.10 -0.18 -0.04 6.85 6.66 1upbB1 GLY 441 H 0.21 -0.12 -0.35 -0.55 8.43 7.62 1upbB1 GLY 441 HA2 0.06 0.16 -0.02 -0.51 4.01 3.70 1upbB1 GLY 441 HA3 0.14 -0.04 0.12 -0.51 4.01 3.72 1upbB1 ILE 442 H -0.00 0.09 -0.19 -0.55 8.25 7.59 1upbB1 ILE 442 HA -0.00 0.10 0.26 -0.75 4.18 3.79 1upbB1 ILE 442 HB -0.09 0.05 0.05 -0.04 1.89 1.86 1upbB1 ILE 442 HG12 0.10 0.07 -0.10 -0.04 1.49 1.52 1upbB1 ILE 442 HG13 -0.00 -0.14 -0.08 -0.04 1.21 0.95 1upbB1 ILE 442 HG23 -0.05 -0.01 -0.28 -0.04 0.93 0.55 1upbB1 ILE 442 HD13 -0.21 0.04 -0.13 -0.04 0.88 0.54 1upbB1 PRO 443 HA -0.20 0.09 0.55 -0.51 4.44 4.36 1upbB1 PRO 443 HB2 -0.42 -0.01 -0.13 -0.04 2.28 1.68 1upbB1 PRO 443 HB3 -0.30 0.03 0.21 -0.04 2.02 1.91 1upbB1 PRO 443 HG2 -0.42 0.15 0.01 -0.04 2.03 1.73 1upbB1 PRO 443 HG3 -0.46 -0.08 -0.04 -0.04 2.03 1.41 1upbB1 PRO 443 HD2 -0.11 -0.01 -0.28 -0.04 3.68 3.24 1upbB1 PRO 443 HD3 -0.12 0.04 0.06 -0.04 3.65 3.59 1upbB1 ALA 444 H -0.45 0.51 -0.29 -0.55 8.40 7.63 1upbB1 ALA 444 HA -0.39 0.07 0.35 -0.75 4.34 3.61 1upbB1 ALA 444 HB3 -0.75 0.00 -0.07 -0.04 1.41 0.55 1upbB1 ALA 445 H -0.14 0.50 -0.15 -0.55 8.40 8.06 1upbB1 ALA 445 HA -0.04 0.09 0.36 -0.75 4.34 3.99 1upbB1 ALA 445 HB3 0.00 -0.00 -0.06 -0.04 1.41 1.31 1upbB1 ILE 446 H -0.10 0.43 -0.20 -0.55 8.25 7.83 1upbB1 ILE 446 HA -0.01 0.07 0.40 -0.75 4.18 3.88 1upbB1 ILE 446 HB -0.12 0.02 0.18 -0.04 1.89 1.93 1upbB1 ILE 446 HG12 0.00 0.04 -0.04 -0.04 1.49 1.45 1upbB1 ILE 446 HG13 -0.03 0.05 -0.01 -0.04 1.21 1.19 1upbB1 ILE 446 HG23 0.03 0.00 -0.17 -0.04 0.93 0.75 1upbB1 ILE 446 HD13 -0.03 -0.05 -0.13 -0.04 0.88 0.63 1upbB1 GLY 447 H -0.19 0.54 -0.08 -0.55 8.43 8.16 1upbB1 GLY 447 HA2 -0.10 0.02 0.41 -0.51 4.01 3.83 1upbB1 GLY 447 HA3 -0.19 0.02 0.32 -0.51 4.01 3.65 1upbB1 ALA 448 H -0.10 0.65 -0.14 -0.55 8.40 8.26 1upbB1 ALA 448 HA -0.04 0.05 0.29 -0.75 4.34 3.89 1upbB1 ALA 448 HB3 -0.03 -0.01 -0.01 -0.04 1.41 1.32 1upbB1 GLN 449 H -0.01 0.49 -0.30 -0.55 8.47 8.10 1upbB1 GLN 449 HA 0.02 0.17 0.26 -0.75 4.36 4.04 1upbB1 GLN 449 HB2 0.02 -0.05 -0.01 -0.04 2.15 2.07 1upbB1 GLN 449 HB3 0.02 0.00 0.03 -0.04 2.02 2.03 1upbB1 GLN 449 HG2 0.03 -0.16 -0.14 -0.04 2.40 2.09 1upbB1 GLN 449 HG3 0.02 0.03 -0.20 -0.04 2.39 2.20 1upbB1 GLN 449 HE21 0.02 0.29 0.01 -0.04 6.97 7.25 1upbB1 GLN 449 HE22 0.02 -0.13 0.02 -0.04 7.69 7.56 1upbB1 MET 450 H 0.01 0.44 -0.17 -0.55 8.47 8.21 1upbB1 MET 450 HA 0.03 0.06 0.50 -0.75 4.52 4.35 1upbB1 MET 450 HB2 0.07 0.05 0.09 -0.04 2.15 2.32 1upbB1 MET 450 HB3 0.07 -0.06 0.01 -0.04 2.03 2.00 1upbB1 MET 450 HG2 0.04 -0.00 -0.01 -0.04 2.63 2.62 1upbB1 MET 450 HG3 0.05 0.18 0.05 -0.04 2.56 2.80 1upbB1 MET 450 HE3 -0.00 -0.00 -0.06 -0.04 2.10 1.99 1upbB1 ALA 451 H 0.01 0.43 -0.32 -0.55 8.40 7.97 1upbB1 ALA 451 HA 0.02 0.01 0.48 -0.75 4.34 4.10 1upbB1 ALA 451 HB3 0.00 -0.00 0.06 -0.04 1.41 1.43 1upbB1 ARG 452 H 0.01 0.32 -0.44 -0.55 8.46 7.80 1upbB1 ARG 452 HA 0.02 0.10 0.76 -0.75 4.34 4.47 1upbB1 ARG 452 HB2 0.02 0.13 0.11 -0.04 1.90 2.12 1upbB1 ARG 452 HB3 0.02 -0.16 0.11 -0.04 1.80 1.73 1upbB1 ARG 452 HG2 0.03 -0.01 -0.07 -0.04 1.67 1.58 1upbB1 ARG 452 HG3 0.03 -0.02 -0.42 -0.04 1.67 1.21 1upbB1 ARG 452 HD2 0.03 0.00 -0.10 -0.04 3.22 3.11 1upbB1 ARG 452 HD3 0.03 -0.10 -0.12 -0.04 3.22 2.99 1upbB1 PRO 453 HA 0.02 0.31 0.34 -0.51 4.44 4.59 1upbB1 PRO 453 HB2 0.01 -0.05 -0.02 -0.04 2.28 2.18 1upbB1 PRO 453 HB3 0.01 0.02 0.11 -0.04 2.02 2.13 1upbB1 PRO 453 HG2 0.01 -0.07 0.03 -0.04 2.03 1.96 1upbB1 PRO 453 HG3 0.01 0.04 0.03 -0.04 2.03 2.08 1upbB1 PRO 453 HD2 0.02 0.06 0.04 -0.04 3.68 3.76 1upbB1 PRO 453 HD3 0.02 0.31 -0.47 -0.04 3.65 3.47 1upbB1 ASP 454 H 0.01 0.05 -0.34 -0.55 8.40 7.58 1upbB1 ASP 454 HA 0.01 0.22 0.86 -0.75 4.63 4.97 1upbB1 ASP 454 HB2 0.01 -0.02 0.02 -0.04 2.71 2.68 1upbB1 ASP 454 HB3 0.01 -0.02 0.16 -0.04 2.70 2.81 1upbB1 GLN 455 H 0.01 0.56 -0.13 -0.55 8.47 8.37 1upbB1 GLN 455 HA -0.00 0.17 0.95 -0.75 4.36 4.72 1upbB1 GLN 455 HB2 0.00 0.12 0.05 -0.04 2.15 2.28 1upbB1 GLN 455 HB3 -0.01 -0.13 0.13 -0.04 2.02 1.97 1upbB1 GLN 455 HG2 0.00 0.03 -0.10 -0.04 2.40 2.29 1upbB1 GLN 455 HG3 0.01 -0.09 -0.12 -0.04 2.39 2.14 1upbB1 GLN 455 HE21 0.02 0.07 -0.00 -0.04 6.97 7.02 1upbB1 GLN 455 HE22 0.01 -0.05 -0.03 -0.04 7.69 7.59 1upbB1 PRO 456 HA 0.04 0.12 0.57 -0.51 4.44 4.67 1upbB1 PRO 456 HB2 -0.30 -0.08 -0.02 -0.04 2.28 1.84 1upbB1 PRO 456 HB3 -0.01 0.04 0.04 -0.04 2.02 2.04 1upbB1 PRO 456 HG2 -0.08 0.00 -0.25 -0.04 2.03 1.67 1upbB1 PRO 456 HG3 -0.01 0.17 -0.08 -0.04 2.03 2.07 1upbB1 PRO 456 HD2 -0.05 -0.02 0.20 -0.04 3.68 3.76 1upbB1 PRO 456 HD3 -0.01 0.25 0.23 -0.04 3.65 4.08 1upbB1 THR 457 H 0.12 0.27 0.15 -0.55 8.28 8.27 1upbB1 THR 457 HA 0.02 0.26 0.90 -0.75 4.39 4.81 1upbB1 THR 457 HB 0.09 -0.08 0.10 -0.04 4.32 4.39 1upbB1 THR 457 HG23 0.04 -0.00 -0.12 -0.04 1.22 1.10 1upbB1 PHE 458 H 0.13 0.65 0.36 -0.55 8.34 8.93 1upbB1 PHE 458 HA 0.04 0.29 1.09 -0.75 4.62 5.28 1upbB1 PHE 458 HB2 0.06 0.00 0.17 -0.04 3.15 3.34 1upbB1 PHE 458 HB3 0.05 -0.08 0.03 -0.04 3.06 3.02 1upbB1 PHE 458 HD2 0.05 -0.00 -0.33 -0.04 7.28 6.95 1upbB1 PHE 458 HE2 0.03 0.03 -0.07 -0.04 7.38 7.33 1upbB1 PHE 458 HZ 0.03 0.06 -0.20 -0.04 7.32 7.16 1upbB1 LEU 459 H 0.10 0.75 0.45 -0.55 8.37 9.12 1upbB1 LEU 459 HA 0.11 0.26 0.98 -0.75 4.35 4.95 1upbB1 LEU 459 HB2 0.07 0.08 -0.15 -0.04 1.64 1.60 1upbB1 LEU 459 HB3 0.06 0.03 -0.03 -0.04 1.64 1.66 1upbB1 LEU 459 HG 0.04 -0.12 -0.49 -0.04 1.64 1.04 1upbB1 LEU 459 HD13 0.11 0.02 -0.23 -0.04 0.93 0.79 1upbB1 LEU 459 HD23 0.13 -0.00 -0.34 -0.04 0.89 0.64 1upbB1 ILE 460 H 0.13 0.78 0.38 -0.55 8.25 8.99 1upbB1 ILE 460 HA -0.07 0.33 1.01 -0.75 4.18 4.70 1upbB1 ILE 460 HB 0.09 0.08 0.02 -0.04 1.89 2.04 1upbB1 ILE 460 HG12 -0.10 -0.19 -0.28 -0.04 1.49 0.89 1upbB1 ILE 460 HG13 -0.15 0.07 0.06 -0.04 1.21 1.15 1upbB1 ILE 460 HG23 0.31 0.03 0.03 -0.04 0.93 1.25 1upbB1 ILE 460 HD13 0.12 -0.01 -0.12 -0.04 0.88 0.83 1upbB1 ALA 461 H -0.31 0.68 0.37 -0.55 8.40 8.60 1upbB1 ALA 461 HA -0.17 -0.03 0.71 -0.75 4.34 4.10 1upbB1 ALA 461 HB3 0.05 0.01 -0.06 -0.04 1.41 1.38 1upbB1 GLY 462 H -0.40 0.07 0.14 -0.55 8.43 7.68 1upbB1 GLY 462 HA2 -0.38 0.43 0.88 -0.51 4.01 4.43 1upbB1 GLY 462 HA3 -0.07 -0.09 0.46 -0.51 4.01 3.80 1upbB1 ASP 463 H 0.00 0.24 0.33 -0.55 8.40 8.42 1upbB1 ASP 463 HA -0.24 0.15 0.38 -0.75 4.63 4.17 1upbB1 ASP 463 HB2 0.30 0.12 0.08 -0.04 2.71 3.17 1upbB1 ASP 463 HB3 0.07 0.04 0.16 -0.04 2.70 2.93 1upbB1 GLY 464 H 0.27 0.05 -0.01 -0.55 8.43 8.20 1upbB1 GLY 464 HA2 0.16 0.17 0.32 -0.51 4.01 4.15 1upbB1 GLY 464 HA3 0.43 0.02 0.33 -0.51 4.01 4.28 1upbB1 GLY 465 H 0.25 0.03 -0.03 -0.55 8.43 8.14 1upbB1 GLY 465 HA2 -0.31 0.15 0.43 -0.51 4.01 3.77 1upbB1 GLY 465 HA3 0.22 -0.01 0.41 -0.51 4.01 4.11 1upbB1 PHE 466 H 0.14 0.50 -0.15 -0.55 8.34 8.28 1upbB1 PHE 466 HA -0.05 -0.00 0.33 -0.75 4.62 4.14 1upbB1 PHE 466 HB2 -0.20 -0.03 -0.02 -0.04 3.15 2.86 1upbB1 PHE 466 HB3 -0.30 0.03 0.01 -0.04 3.06 2.76 1upbB1 PHE 466 HD2 -0.13 -0.06 -0.17 -0.04 7.28 6.88 1upbB1 PHE 466 HE2 0.02 0.05 -0.12 -0.04 7.38 7.29 1upbB1 PHE 466 HZ -0.03 0.11 -0.09 -0.04 7.32 7.28 1upbB1 HIS 467 H 0.16 0.45 -0.26 -0.55 8.41 8.21 1upbB1 HIS 467 HA -0.04 0.01 0.42 -0.75 4.63 4.27 1upbB1 HIS 467 HB2 0.23 0.07 0.12 -0.04 3.26 3.65 1upbB1 HIS 467 HB3 -0.13 0.08 0.02 -0.04 3.20 3.13 1upbB1 HIS 467 HD2 -0.18 0.02 -0.05 -0.04 6.97 6.71 1upbB1 HIS 467 HE1 -0.06 0.03 -0.04 -0.04 7.75 7.65 1upbB1 SER 468 H -0.30 0.22 -0.36 -0.55 8.46 7.48 1upbB1 SER 468 HA -0.37 0.07 0.47 -0.75 4.49 3.91 1upbB1 SER 468 HB2 -0.95 -0.00 0.06 -0.04 3.95 3.01 1upbB1 SER 468 HB3 -1.33 0.02 0.11 -0.04 3.93 2.69 1upbB1 ASN 469 H -0.29 0.34 -0.50 -0.55 8.53 7.53 1upbB1 ASN 469 HA -0.19 0.11 0.71 -0.75 4.76 4.64 1upbB1 ASN 469 HB2 -0.11 -0.00 -0.17 -0.04 2.88 2.56 1upbB1 ASN 469 HB3 -0.10 0.02 0.15 -0.04 2.79 2.82 1upbB1 ASN 469 HD21 0.07 -0.14 0.02 -0.04 7.03 6.94 1upbB1 ASN 469 HD22 0.11 0.41 0.10 -0.04 7.74 8.33 1upbB1 SER 470 H -0.25 0.30 -0.04 -0.55 8.46 7.92 1upbB1 SER 470 HA -0.63 0.09 0.34 -0.75 4.49 3.54 1upbB1 SER 470 HB2 0.04 -0.00 0.00 -0.04 3.95 3.95 1upbB1 SER 470 HB3 -0.15 0.00 -0.05 -0.04 3.93 3.69 1upbB1 SER 471 H -0.12 0.12 -0.31 -0.55 8.46 7.60 1upbB1 SER 471 HA -0.02 0.14 0.29 -0.75 4.49 4.15 1upbB1 SER 471 HB2 -0.02 -0.02 -0.01 -0.04 3.95 3.86 1upbB1 SER 471 HB3 -0.01 0.06 0.07 -0.04 3.93 4.01 1upbB1 ASP 472 H -0.07 0.28 -0.37 -0.55 8.40 7.69 1upbB1 ASP 472 HA -0.00 0.04 0.62 -0.75 4.63 4.54 1upbB1 ASP 472 HB2 -0.05 0.15 0.09 -0.04 2.71 2.86 1upbB1 ASP 472 HB3 -0.03 0.09 0.11 -0.04 2.70 2.82 1upbB1 LEU 473 H -0.04 0.48 -0.40 -0.55 8.37 7.87 1upbB1 LEU 473 HA 0.04 0.06 0.58 -0.75 4.35 4.27 1upbB1 LEU 473 HB2 0.04 0.07 0.09 -0.04 1.64 1.79 1upbB1 LEU 473 HB3 0.06 0.08 -0.06 -0.04 1.64 1.68 1upbB1 LEU 473 HG 0.06 -0.05 0.05 -0.04 1.64 1.66 1upbB1 LEU 473 HD13 0.24 -0.02 -0.06 -0.04 0.93 1.05 1upbB1 LEU 473 HD23 0.19 0.00 -0.03 -0.04 0.89 1.01 1upbB1 GLU 474 H 0.01 0.34 -0.11 -0.55 8.60 8.29 1upbB1 GLU 474 HA 0.02 0.32 0.50 -0.75 4.29 4.39 1upbB1 GLU 474 HB2 0.02 -0.00 0.16 -0.04 2.09 2.22 1upbB1 GLU 474 HB3 0.02 -0.05 0.10 -0.04 1.99 2.01 1upbB1 GLU 474 HG2 0.02 0.14 0.10 -0.04 2.34 2.56 1upbB1 GLU 474 HG3 0.02 -0.03 0.03 -0.04 2.34 2.32 1upbB1 THR 475 H 0.01 0.01 -0.21 -0.55 8.28 7.54 1upbB1 THR 475 HA 0.02 0.10 0.52 -0.75 4.39 4.26 1upbB1 THR 475 HB 0.01 0.14 0.14 -0.04 4.32 4.56 1upbB1 THR 475 HG23 0.02 0.04 -0.03 -0.04 1.22 1.20 1upbB1 ILE 476 H 0.02 0.36 -0.16 -0.55 8.25 7.91 1upbB1 ILE 476 HA 0.02 0.03 0.46 -0.75 4.18 3.94 1upbB1 ILE 476 HB 0.03 0.11 0.19 -0.04 1.89 2.18 1upbB1 ILE 476 HG12 0.02 0.03 0.00 -0.04 1.49 1.50 1upbB1 ILE 476 HG13 0.01 0.00 0.03 -0.04 1.21 1.21 1upbB1 ILE 476 HG23 0.04 0.02 -0.05 -0.04 0.93 0.90 1upbB1 ILE 476 HD13 0.04 -0.03 -0.06 -0.04 0.88 0.79 1upbB1 ALA 477 H 0.03 0.39 -0.21 -0.55 8.40 8.05 1upbB1 ALA 477 HA 0.03 0.07 0.42 -0.75 4.34 4.11 1upbB1 ALA 477 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 1upbB1 ARG 478 H 0.02 0.38 -0.15 -0.55 8.46 8.16 1upbB1 ARG 478 HA 0.01 0.03 0.38 -0.75 4.34 4.02 1upbB1 ARG 478 HB2 0.02 0.10 0.17 -0.04 1.90 2.14 1upbB1 ARG 478 HB3 0.01 0.04 0.13 -0.04 1.80 1.95 1upbB1 ARG 478 HG2 0.01 0.01 -0.08 -0.04 1.67 1.56 1upbB1 ARG 478 HG3 0.01 -0.02 0.07 -0.04 1.67 1.69 1upbB1 ARG 478 HD2 0.01 -0.06 -0.01 -0.04 3.22 3.13 1upbB1 ARG 478 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.15 1upbB1 LEU 479 H 0.01 0.48 -0.08 -0.55 8.37 8.24 1upbB1 LEU 479 HA 0.00 0.08 0.70 -0.75 4.35 4.38 1upbB1 LEU 479 HB2 0.02 0.01 0.06 -0.04 1.64 1.69 1upbB1 LEU 479 HB3 0.01 0.01 0.08 -0.04 1.64 1.69 1upbB1 LEU 479 HG 0.01 0.04 0.05 -0.04 1.64 1.70 1upbB1 LEU 479 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.82 1upbB1 LEU 479 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 1upbB1 ASN 480 H 0.02 0.15 -0.66 -0.55 8.53 7.49 1upbB1 ASN 480 HA 0.03 0.06 0.31 -0.75 4.76 4.40 1upbB1 ASN 480 HB2 0.01 -0.01 -0.10 -0.04 2.88 2.74 1upbB1 ASN 480 HB3 0.01 0.05 0.12 -0.04 2.79 2.93 1upbB1 ASN 480 HD21 0.02 0.06 0.12 -0.04 7.03 7.18 1upbB1 ASN 480 HD22 0.01 -0.06 0.08 -0.04 7.74 7.73 1upbB1 LEU 481 H 0.03 0.22 -0.13 -0.55 8.37 7.94 1upbB1 LEU 481 HA 0.03 0.25 0.64 -0.75 4.35 4.52 1upbB1 LEU 481 HB2 0.03 -0.14 0.12 -0.04 1.64 1.60 1upbB1 LEU 481 HB3 0.03 0.02 -0.05 -0.04 1.64 1.60 1upbB1 LEU 481 HG 0.02 -0.02 -0.19 -0.04 1.64 1.41 1upbB1 LEU 481 HD13 0.03 -0.03 -0.02 -0.04 0.93 0.87 1upbB1 LEU 481 HD23 0.02 0.04 -0.12 -0.04 0.89 0.79 1upbB1 PRO 482 HA 0.06 0.02 -0.20 -0.51 4.44 3.81 1upbB1 PRO 482 HB2 0.06 0.02 0.06 -0.04 2.28 2.38 1upbB1 PRO 482 HB3 0.04 -0.02 -0.29 -0.04 2.02 1.70 1upbB1 PRO 482 HG2 0.05 0.06 -0.00 -0.04 2.03 2.09 1upbB1 PRO 482 HG3 0.03 0.06 0.01 -0.04 2.03 2.09 1upbB1 PRO 482 HD2 0.03 0.09 0.09 -0.04 3.68 3.85 1upbB1 PRO 482 HD3 0.03 0.37 0.25 -0.04 3.65 4.26 1upbB1 ILE 483 H 0.06 0.48 -0.27 -0.55 8.25 7.98 1upbB1 ILE 483 HA 0.11 0.26 0.64 -0.75 4.18 4.43 1upbB1 ILE 483 HB 0.06 -0.07 0.02 -0.04 1.89 1.86 1upbB1 ILE 483 HG12 0.05 0.04 -0.17 -0.04 1.49 1.37 1upbB1 ILE 483 HG13 0.05 0.02 -0.27 -0.04 1.21 0.97 1upbB1 ILE 483 HG23 0.07 -0.04 -0.34 -0.04 0.93 0.58 1upbB1 ILE 483 HD13 0.02 -0.02 -0.22 -0.04 0.88 0.63 1upbB1 VAL 484 H 0.17 0.58 0.38 -0.55 8.24 8.81 1upbB1 VAL 484 HA 0.04 0.27 1.03 -0.75 4.13 4.72 1upbB1 VAL 484 HB -0.40 -0.05 0.15 -0.04 2.12 1.78 1upbB1 VAL 484 HG13 -0.18 -0.04 -0.17 -0.04 0.97 0.55 1upbB1 VAL 484 HG23 0.04 0.06 -0.22 -0.04 0.95 0.79 1upbB1 THR 485 H -0.06 0.66 0.37 -0.55 8.28 8.70 1upbB1 THR 485 HA -0.05 0.19 0.93 -0.75 4.39 4.71 1upbB1 THR 485 HB -0.11 -0.00 0.18 -0.04 4.32 4.34 1upbB1 THR 485 HG23 -0.20 -0.06 -0.25 -0.04 1.22 0.68 1upbB1 VAL 486 H -0.13 0.83 0.41 -0.55 8.24 8.80 1upbB1 VAL 486 HA -0.21 0.27 1.01 -0.75 4.13 4.44 1upbB1 VAL 486 HB -0.10 -0.00 0.23 -0.04 2.12 2.21 1upbB1 VAL 486 HG13 -0.14 -0.04 -0.21 -0.04 0.97 0.54 1upbB1 VAL 486 HG23 -0.13 0.03 -0.13 -0.04 0.95 0.68 1upbB1 VAL 487 H -0.34 0.74 0.31 -0.55 8.24 8.40 1upbB1 VAL 487 HA -0.51 0.24 0.97 -0.75 4.13 4.08 1upbB1 VAL 487 HB -0.56 -0.06 0.16 -0.04 2.12 1.62 1upbB1 VAL 487 HG13 -1.05 -0.03 -0.30 -0.04 0.97 -0.45 1upbB1 VAL 487 HG23 -1.23 0.01 -0.17 -0.04 0.95 -0.48 1upbB1 VAL 488 H -0.39 0.53 0.27 -0.55 8.24 8.10 1upbB1 VAL 488 HA -0.19 0.39 0.90 -0.75 4.13 4.48 1upbB1 VAL 488 HB -0.17 -0.04 -0.04 -0.04 2.12 1.83 1upbB1 VAL 488 HG13 -0.16 0.04 -0.12 -0.04 0.97 0.69 1upbB1 VAL 488 HG23 -0.35 -0.03 0.00 -0.04 0.95 0.53 1upbB1 ASN 489 H -0.12 0.76 0.36 -0.55 8.53 8.99 1upbB1 ASN 489 HA -0.01 -0.13 0.81 -0.75 4.76 4.67 1upbB1 ASN 489 HB2 -0.02 0.06 -0.01 -0.04 2.88 2.87 1upbB1 ASN 489 HB3 0.00 0.08 0.17 -0.04 2.79 3.00 1upbB1 ASN 489 HD21 0.14 0.02 0.11 -0.04 7.03 7.26 1upbB1 ASN 489 HD22 0.18 0.02 0.07 -0.04 7.74 7.98 1upbB1 ASN 490 H 0.10 0.00 0.31 -0.55 8.53 8.39 1upbB1 ASN 490 HA 0.01 0.32 0.77 -0.75 4.76 5.10 1upbB1 ASN 490 HB2 -0.00 0.10 0.27 -0.04 2.88 3.21 1upbB1 ASN 490 HB3 -0.08 0.02 -0.07 -0.04 2.79 2.62 1upbB1 ASN 490 HD21 0.42 -0.11 0.01 -0.04 7.03 7.31 1upbB1 ASN 490 HD22 0.20 0.03 0.04 -0.04 7.74 7.98 1upbB1 ASP 491 H 0.15 -0.00 0.11 -0.55 8.40 8.11 1upbB1 ASP 491 HA 0.28 0.02 0.33 -0.75 4.63 4.51 1upbB1 ASP 491 HB2 0.08 0.15 0.07 -0.04 2.71 2.97 1upbB1 ASP 491 HB3 0.14 0.20 0.07 -0.04 2.70 3.07 1upbB1 THR 492 H 0.28 -0.05 -0.06 -0.55 8.28 7.90 1upbB1 THR 492 HA -0.16 0.37 0.89 -0.75 4.39 4.74 1upbB1 THR 492 HB 0.17 -0.22 -0.09 -0.04 4.32 4.13 1upbB1 THR 492 HG23 0.04 0.00 -0.22 -0.04 1.22 1.00 1upbB1 ASN 493 H -0.22 0.79 0.26 -0.55 8.53 8.81 1upbB1 ASN 493 HA 0.26 -0.05 0.88 -0.75 4.76 5.09 1upbB1 ASN 493 HB2 -0.01 0.17 0.34 -0.04 2.88 3.35 1upbB1 ASN 493 HB3 0.11 -0.09 0.21 -0.04 2.79 2.98 1upbB1 ASN 493 HD21 0.42 0.05 0.01 -0.04 7.03 7.47 1upbB1 ASN 493 HD22 0.09 0.15 0.10 -0.04 7.74 8.04 1upbB1 GLY 494 H 0.23 0.24 -0.04 -0.55 8.43 8.32 1upbB1 GLY 494 HA2 0.17 0.15 0.16 -0.51 4.01 3.98 1upbB1 GLY 494 HA3 0.22 0.06 0.29 -0.51 4.01 4.07 1upbB1 LEU 495 H 0.10 -0.02 0.00 -0.55 8.37 7.90 1upbB1 LEU 495 HA -0.25 0.12 0.47 -0.75 4.35 3.93 1upbB1 LEU 495 HB2 0.10 -0.31 0.17 -0.04 1.64 1.56 1upbB1 LEU 495 HB3 0.09 0.16 -0.04 -0.04 1.64 1.81 1upbB1 LEU 495 HG 0.08 -0.11 -0.26 -0.04 1.64 1.31 1upbB1 LEU 495 HD13 0.14 0.05 -0.09 -0.04 0.93 0.98 1upbB1 LEU 495 HD23 0.08 0.04 0.02 -0.04 0.89 0.99 1upbB1 ILE 496 H 0.04 0.13 -0.32 -0.55 8.25 7.55 1upbB1 ILE 496 HA 0.09 0.12 0.47 -0.75 4.18 4.10 1upbB1 ILE 496 HB 0.01 0.12 0.14 -0.04 1.89 2.13 1upbB1 ILE 496 HG12 0.05 -0.20 0.05 -0.04 1.49 1.36 1upbB1 ILE 496 HG13 0.00 0.11 0.06 -0.04 1.21 1.34 1upbB1 ILE 496 HG23 -0.01 0.03 0.00 -0.04 0.93 0.91 1upbB1 ILE 496 HD13 0.00 0.00 -0.11 -0.04 0.88 0.73 1upbB1 GLU 497 H 0.00 0.31 -0.04 -0.55 8.60 8.32 1upbB1 GLU 497 HA 0.01 0.05 0.48 -0.75 4.29 4.07 1upbB1 GLU 497 HB2 0.07 -0.01 0.05 -0.04 2.09 2.16 1upbB1 GLU 497 HB3 0.19 0.06 0.10 -0.04 1.99 2.30 1upbB1 GLU 497 HG2 0.37 0.03 -0.17 -0.04 2.34 2.53 1upbB1 GLU 497 HG3 0.11 -0.04 0.04 -0.04 2.34 2.40 1upbB1 LEU 498 H -0.37 0.39 -0.27 -0.55 8.37 7.58 1upbB1 LEU 498 HA -1.08 0.01 0.37 -0.75 4.35 2.90 1upbB1 LEU 498 HB2 -1.14 -0.05 0.14 -0.04 1.64 0.55 1upbB1 LEU 498 HB3 -0.82 0.18 0.13 -0.04 1.64 1.10 1upbB1 LEU 498 HG -1.75 -0.08 -0.05 -0.04 1.64 -0.27 1upbB1 LEU 498 HD13 -1.41 0.00 -0.04 -0.04 0.93 -0.56 1upbB1 LEU 498 HD23 -0.89 0.01 -0.08 -0.04 0.89 -0.12 1upbB1 TYR 499 H -0.14 0.37 -0.07 -0.55 8.29 7.89 1upbB1 TYR 499 HA -0.18 0.04 0.38 -0.75 4.56 4.05 1upbB1 TYR 499 HB2 -0.11 0.01 0.16 -0.04 3.06 3.08 1upbB1 TYR 499 HB3 -0.08 0.03 -0.00 -0.04 2.98 2.88 1upbB1 TYR 499 HD2 -0.11 0.03 -0.00 -0.04 7.15 7.03 1upbB1 TYR 499 HE2 -0.02 -0.00 -0.03 -0.04 6.85 6.76 1upbB1 GLN 500 H -0.02 0.48 -0.21 -0.55 8.47 8.18 1upbB1 GLN 500 HA 0.02 0.04 0.49 -0.75 4.36 4.15 1upbB1 GLN 500 HB2 -0.01 0.07 0.18 -0.04 2.15 2.35 1upbB1 GLN 500 HB3 -0.03 0.13 0.11 -0.04 2.02 2.19 1upbB1 GLN 500 HG2 -0.06 0.01 0.04 -0.04 2.40 2.35 1upbB1 GLN 500 HG3 -0.01 0.22 0.04 -0.04 2.39 2.60 1upbB1 GLN 500 HE21 0.05 0.22 0.10 -0.04 6.97 7.30 1upbB1 GLN 500 HE22 -0.03 0.05 -0.01 -0.04 7.69 7.67 1upbB1 ASN 501 H -0.08 0.43 -0.21 -0.55 8.53 8.13 1upbB1 ASN 501 HA 0.01 -0.11 0.44 -0.75 4.76 4.35 1upbB1 ASN 501 HB2 -0.09 0.11 0.14 -0.04 2.88 3.00 1upbB1 ASN 501 HB3 0.04 -0.03 -0.03 -0.04 2.79 2.73 1upbB1 ASN 501 HD21 0.14 -0.15 -0.15 -0.04 7.03 6.83 1upbB1 ASN 501 HD22 0.07 0.42 -0.03 -0.04 7.74 8.16 1upbB1 ILE 502 H -0.18 0.57 0.03 -0.55 8.25 8.13 1upbB1 ILE 502 HA -0.12 0.05 0.43 -0.75 4.18 3.78 1upbB1 ILE 502 HB -0.15 0.02 0.15 -0.04 1.89 1.88 1upbB1 ILE 502 HG12 -0.13 0.16 0.08 -0.04 1.49 1.56 1upbB1 ILE 502 HG13 -0.33 0.01 0.06 -0.04 1.21 0.90 1upbB1 ILE 502 HG23 -0.07 0.00 -0.15 -0.04 0.93 0.67 1upbB1 ILE 502 HD13 -0.67 -0.04 -0.08 -0.04 0.88 0.05 1upbB1 GLY 503 H -0.02 0.43 -0.24 -0.55 8.43 8.05 1upbB1 GLY 503 HA2 -0.15 0.07 0.40 -0.51 4.01 3.82 1upbB1 GLY 503 HA3 -0.04 0.00 0.28 -0.51 4.01 3.74 1upbB1 HIS 504 H 0.04 0.39 0.06 -0.55 8.41 8.34 1upbB1 HIS 504 HA -0.05 0.18 0.91 -0.75 4.63 4.92 1upbB1 HIS 504 HB2 -0.02 0.13 0.05 -0.04 3.26 3.39 1upbB1 HIS 504 HB3 0.01 -0.06 0.07 -0.04 3.20 3.17 1upbB1 HIS 504 HD2 -0.01 -0.03 -0.02 -0.04 6.97 6.86 1upbB1 HIS 504 HE1 -0.03 -0.03 -0.05 -0.04 7.75 7.60 1upbB1 HIS 505 H -0.18 0.37 0.09 -0.55 8.41 8.14 1upbB1 HIS 505 HA 0.05 0.07 0.38 -0.75 4.63 4.38 1upbB1 HIS 505 HB2 0.04 0.17 0.01 -0.04 3.26 3.45 1upbB1 HIS 505 HB3 0.04 -0.10 0.20 -0.04 3.20 3.30 1upbB1 HIS 505 HD2 0.01 0.02 -0.22 -0.04 6.97 6.73 1upbB1 HIS 505 HE1 0.01 -0.05 -0.03 -0.04 7.75 7.64 1upbB1 ARG 506 H 0.09 0.27 -0.28 -0.55 8.46 7.99 1upbB1 ARG 506 HA 0.09 -0.01 0.22 -0.75 4.34 3.88 1upbB1 ARG 506 HB2 0.07 -0.11 0.16 -0.04 1.90 1.98 1upbB1 ARG 506 HB3 0.09 0.23 0.09 -0.04 1.80 2.17 1upbB1 ARG 506 HG2 0.10 0.03 -0.26 -0.04 1.67 1.50 1upbB1 ARG 506 HG3 0.06 0.09 -0.32 -0.04 1.67 1.47 1upbB1 ARG 506 HD2 0.06 -0.04 -0.04 -0.04 3.22 3.16 1upbB1 ARG 506 HD3 0.07 -0.00 -0.03 -0.04 3.22 3.21 1upbB1 SER 507 H 0.06 0.11 0.10 -0.55 8.46 8.18 1upbB1 SER 507 HA 0.04 0.13 0.64 -0.75 4.49 4.54 1upbB1 SER 507 HB2 0.03 0.02 0.03 -0.04 3.95 3.98 1upbB1 SER 507 HB3 0.03 -0.07 0.03 -0.04 3.93 3.88 1upbB1 HIS 508 H 0.06 0.19 0.07 -0.55 8.41 8.18 1upbB1 HIS 508 HA -0.02 0.11 0.33 -0.75 4.63 4.29 1upbB1 HIS 508 HB2 -0.06 0.17 0.05 -0.04 3.26 3.38 1upbB1 HIS 508 HB3 -0.07 -0.03 0.15 -0.04 3.20 3.21 1upbB1 HIS 508 HD2 -0.03 -0.19 -0.12 -0.04 6.97 6.58 1upbB1 HIS 508 HE1 -0.01 0.03 0.01 -0.04 7.75 7.73 1upbB1 ASP 509 H -0.25 0.22 0.06 -0.55 8.40 7.89 1upbB1 ASP 509 HA -0.07 -0.02 0.26 -0.75 4.63 4.05 1upbB1 ASP 509 HB2 -0.15 0.08 0.12 -0.04 2.71 2.72 1upbB1 ASP 509 HB3 -0.08 0.04 0.02 -0.04 2.70 2.64 1upbB1 PRO 510 HA -0.02 0.11 0.51 -0.51 4.44 4.53 1upbB1 PRO 510 HB2 0.20 0.05 -0.02 -0.04 2.28 2.47 1upbB1 PRO 510 HB3 0.05 0.06 0.09 -0.04 2.02 2.18 1upbB1 PRO 510 HG2 -0.15 0.08 0.04 -0.04 2.03 1.95 1upbB1 PRO 510 HG3 -0.11 0.06 0.06 -0.04 2.03 2.00 1upbB1 PRO 510 HD2 -1.16 0.06 -0.13 -0.04 3.68 2.41 1upbB1 PRO 510 HD3 -0.38 0.05 0.13 -0.04 3.65 3.41 1upbB1 ALA 511 H 0.12 0.28 -0.35 -0.55 8.40 7.90 1upbB1 ALA 511 HA 0.03 0.18 0.73 -0.75 4.34 4.52 1upbB1 ALA 511 HB3 0.04 0.02 0.07 -0.04 1.41 1.49 1upbB1 VAL 512 H -0.06 0.32 -0.02 -0.55 8.24 7.92 1upbB1 VAL 512 HA -0.15 0.18 0.96 -0.75 4.13 4.37 1upbB1 VAL 512 HB -0.06 -0.15 0.11 -0.04 2.12 1.98 1upbB1 VAL 512 HG13 -0.02 -0.00 -0.31 -0.04 0.97 0.60 1upbB1 VAL 512 HG23 -0.03 0.03 -0.08 -0.04 0.95 0.83 1upbB1 LYS 513 H -0.15 0.65 0.28 -0.55 8.42 8.64 1upbB1 LYS 513 HA -0.25 0.10 0.85 -0.75 4.32 4.26 1upbB1 LYS 513 HB2 -0.07 0.02 0.12 -0.04 1.87 1.90 1upbB1 LYS 513 HB3 -0.04 0.14 0.03 -0.04 1.79 1.88 1upbB1 LYS 513 HG2 -0.07 -0.16 -0.01 -0.04 1.46 1.19 1upbB1 LYS 513 HG3 -0.05 -0.05 0.05 -0.04 1.46 1.37 1upbB1 LYS 513 HD2 -0.01 0.07 0.07 -0.04 1.69 1.78 1upbB1 LYS 513 HD3 -0.03 0.10 0.09 -0.04 1.68 1.80 1upbB1 LYS 513 HE2 -0.01 -0.09 -0.02 -0.04 2.99 2.83 1upbB1 LYS 513 HE3 -0.00 0.02 0.01 -0.04 2.99 2.97 1upbB1 PHE 514 H -0.06 0.57 0.28 -0.55 8.34 8.58 1upbB1 PHE 514 HA 0.04 0.16 0.83 -0.75 4.62 4.90 1upbB1 PHE 514 HB2 0.06 -0.08 -0.02 -0.04 3.15 3.07 1upbB1 PHE 514 HB3 0.06 0.03 0.07 -0.04 3.06 3.18 1upbB1 PHE 514 HD2 0.09 -0.05 -0.23 -0.04 7.28 7.05 1upbB1 PHE 514 HE2 0.13 -0.07 -0.21 -0.04 7.38 7.19 1upbB1 PHE 514 HZ 0.17 -0.02 -0.07 -0.04 7.32 7.35 1upbB1 GLY 515 H 0.18 0.09 0.07 -0.55 8.43 8.23 1upbB1 GLY 515 HA2 0.06 0.18 0.75 -0.51 4.01 4.49 1upbB1 GLY 515 HA3 0.06 0.04 0.35 -0.51 4.01 3.95 1upbB1 GLY 516 H 0.01 0.15 0.11 -0.55 8.43 8.15 1upbB1 GLY 516 HA2 -0.01 0.03 0.31 -0.51 4.01 3.83 1upbB1 GLY 516 HA3 -0.03 0.04 0.26 -0.51 4.01 3.77 1upbB1 VAL 517 H -0.14 0.20 0.18 -0.55 8.24 7.93 1upbB1 VAL 517 HA -0.29 0.21 0.70 -0.75 4.13 3.99 1upbB1 VAL 517 HB -0.89 -0.09 0.08 -0.04 2.12 1.17 1upbB1 VAL 517 HG13 -1.15 -0.00 -0.21 -0.04 0.97 -0.43 1upbB1 VAL 517 HG23 -0.36 0.05 -0.15 -0.04 0.95 0.45 1upbB1 ASP 518 H -0.25 0.27 -0.01 -0.55 8.40 7.87 1upbB1 ASP 518 HA -0.13 0.12 0.77 -0.75 4.63 4.63 1upbB1 ASP 518 HB2 -0.09 0.10 0.05 -0.04 2.71 2.72 1upbB1 ASP 518 HB3 -0.12 0.06 0.18 -0.04 2.70 2.78 1upbB1 PHE 519 H -0.05 0.28 0.01 -0.55 8.34 8.03 1upbB1 PHE 519 HA -0.07 0.11 0.43 -0.75 4.62 4.33 1upbB1 PHE 519 HB2 -0.16 0.00 0.03 -0.04 3.15 2.99 1upbB1 PHE 519 HB3 -0.16 0.09 -0.06 -0.04 3.06 2.89 1upbB1 PHE 519 HD2 -0.01 0.04 -0.03 -0.04 7.28 7.25 1upbB1 PHE 519 HE2 -0.06 -0.03 -0.03 -0.04 7.38 7.22 1upbB1 PHE 519 HZ -0.17 0.05 0.02 -0.04 7.32 7.19 1upbB1 VAL 520 H 0.00 0.05 -0.17 -0.55 8.24 7.57 1upbB1 VAL 520 HA -0.06 0.17 0.34 -0.75 4.13 3.82 1upbB1 VAL 520 HB -0.04 -0.09 0.02 -0.04 2.12 1.96 1upbB1 VAL 520 HG13 -0.06 0.03 -0.31 -0.04 0.97 0.59 1upbB1 VAL 520 HG23 -0.06 0.01 -0.13 -0.04 0.95 0.72 1upbB1 ALA 521 H -0.04 0.01 -0.21 -0.55 8.40 7.61 1upbB1 ALA 521 HA -0.02 0.12 0.35 -0.75 4.34 4.03 1upbB1 ALA 521 HB3 -0.04 0.03 0.04 -0.04 1.41 1.39 1upbB1 LEU 522 H -0.05 0.35 -0.28 -0.55 8.37 7.85 1upbB1 LEU 522 HA -0.00 0.03 0.38 -0.75 4.35 4.00 1upbB1 LEU 522 HB2 -0.11 0.02 0.05 -0.04 1.64 1.56 1upbB1 LEU 522 HB3 0.11 0.06 0.10 -0.04 1.64 1.87 1upbB1 LEU 522 HG 0.11 0.06 -0.17 -0.04 1.64 1.60 1upbB1 LEU 522 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.89 1upbB1 LEU 522 HD23 0.26 -0.02 -0.10 -0.04 0.89 0.99 1upbB1 ALA 523 H 0.05 0.62 -0.14 -0.55 8.40 8.39 1upbB1 ALA 523 HA 0.07 -0.04 0.33 -0.75 4.34 3.95 1upbB1 ALA 523 HB3 -0.00 0.04 0.03 -0.04 1.41 1.43 1upbB1 GLU 524 H -0.00 0.32 -0.29 -0.55 8.60 8.08 1upbB1 GLU 524 HA 0.01 0.11 0.30 -0.75 4.29 3.96 1upbB1 GLU 524 HB2 -0.01 0.01 0.11 -0.04 2.09 2.16 1upbB1 GLU 524 HB3 0.00 -0.04 -0.04 -0.04 1.99 1.87 1upbB1 GLU 524 HG2 0.01 -0.02 -0.04 -0.04 2.34 2.25 1upbB1 GLU 524 HG3 -0.00 0.22 -0.04 -0.04 2.34 2.47 1upbB1 ALA 525 H 0.01 0.52 -0.13 -0.55 8.40 8.25 1upbB1 ALA 525 HA 0.01 0.02 0.52 -0.75 4.34 4.13 1upbB1 ALA 525 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 1upbB1 ASN 526 H 0.03 0.34 -0.51 -0.55 8.53 7.84 1upbB1 ASN 526 HA 0.02 0.07 0.61 -0.75 4.76 4.71 1upbB1 ASN 526 HB2 0.04 0.18 0.05 -0.04 2.88 3.11 1upbB1 ASN 526 HB3 0.03 -0.08 -0.14 -0.04 2.79 2.57 1upbB1 ASN 526 HD21 0.04 -0.15 -0.09 -0.04 7.03 6.79 1upbB1 ASN 526 HD22 0.05 0.42 -0.05 -0.04 7.74 8.12 1upbB1 GLY 527 H 0.02 0.38 -0.43 -0.55 8.43 7.86 1upbB1 GLY 527 HA2 0.02 0.01 0.25 -0.51 4.01 3.78 1upbB1 GLY 527 HA3 0.02 0.08 0.53 -0.51 4.01 4.12 1upbB1 VAL 528 H 0.02 0.44 -0.12 -0.55 8.24 8.03 1upbB1 VAL 528 HA 0.05 0.24 0.80 -0.75 4.13 4.46 1upbB1 VAL 528 HB 0.03 -0.10 -0.04 -0.04 2.12 1.96 1upbB1 VAL 528 HG13 0.02 0.04 -0.38 -0.04 0.97 0.61 1upbB1 VAL 528 HG23 0.04 0.01 -0.22 -0.04 0.95 0.74 1upbB1 ASP 529 H 0.09 0.29 0.05 -0.55 8.40 8.29 1upbB1 ASP 529 HA 0.05 -0.02 0.38 -0.75 4.63 4.28 1upbB1 ASP 529 HB2 0.36 0.12 0.07 -0.04 2.71 3.22 1upbB1 ASP 529 HB3 0.26 -0.05 0.06 -0.04 2.70 2.92 1upbB1 ALA 530 H -0.03 0.21 0.25 -0.55 8.40 8.29 1upbB1 ALA 530 HA -0.90 0.20 0.91 -0.75 4.34 3.80 1upbB1 ALA 530 HB3 -0.19 -0.01 -0.04 -0.04 1.41 1.12 1upbB1 THR 531 H -0.34 0.57 0.46 -0.55 8.28 8.43 1upbB1 THR 531 HA -0.06 0.02 0.60 -0.75 4.39 4.20 1upbB1 THR 531 HB 0.08 0.16 -0.18 -0.04 4.32 4.34 1upbB1 THR 531 HG23 0.04 0.01 -0.18 -0.04 1.22 1.05 1upbB1 ARG 532 H -0.03 0.20 0.24 -0.55 8.46 8.31 1upbB1 ARG 532 HA -0.06 0.16 0.92 -0.75 4.34 4.61 1upbB1 ARG 532 HB2 -0.04 -0.10 0.10 -0.04 1.90 1.82 1upbB1 ARG 532 HB3 -0.03 0.02 0.14 -0.04 1.80 1.89 1upbB1 ARG 532 HG2 -0.03 0.03 -0.12 -0.04 1.67 1.50 1upbB1 ARG 532 HG3 -0.04 0.02 0.08 -0.04 1.67 1.69 1upbB1 ARG 532 HD2 -0.03 -0.05 0.01 -0.04 3.22 3.12 1upbB1 ARG 532 HD3 -0.02 0.03 -0.02 -0.04 3.22 3.16 1upbB1 ALA 533 H -0.06 0.76 0.40 -0.55 8.40 8.95 1upbB1 ALA 533 HA -0.02 0.08 0.77 -0.75 4.34 4.40 1upbB1 ALA 533 HB3 -0.03 0.02 -0.17 -0.04 1.41 1.18 1upbB1 THR 534 H -0.02 0.06 0.17 -0.55 8.28 7.94 1upbB1 THR 534 HA -0.04 0.22 1.00 -0.75 4.39 4.81 1upbB1 THR 534 HB -0.02 0.08 0.16 -0.04 4.32 4.50 1upbB1 THR 534 HG23 -0.03 0.00 -0.14 -0.04 1.22 1.02 1upbB1 ASN 535 H -0.02 0.02 0.16 -0.55 8.53 8.14 1upbB1 ASN 535 HA -0.02 0.22 0.31 -0.75 4.76 4.51 1upbB1 ASN 535 HB2 -0.01 -0.00 0.22 -0.04 2.88 3.05 1upbB1 ASN 535 HB3 -0.01 0.25 0.09 -0.04 2.79 3.08 1upbB1 ASN 535 HD21 -0.01 0.03 -0.02 -0.04 7.03 6.99 1upbB1 ASN 535 HD22 -0.01 0.14 -0.04 -0.04 7.74 7.78 1upbB1 ARG 536 H -0.01 0.29 0.15 -0.55 8.46 8.33 1upbB1 ARG 536 HA -0.01 0.10 0.32 -0.75 4.34 3.99 1upbB1 ARG 536 HB2 -0.01 -0.03 0.18 -0.04 1.90 2.00 1upbB1 ARG 536 HB3 -0.01 0.08 0.00 -0.04 1.80 1.84 1upbB1 ARG 536 HG2 -0.01 0.07 0.04 -0.04 1.67 1.72 1upbB1 ARG 536 HG3 -0.01 -0.07 0.08 -0.04 1.67 1.63 1upbB1 ARG 536 HD2 -0.01 0.00 0.05 -0.04 3.22 3.22 1upbB1 ARG 536 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 1upbB1 GLU 537 H -0.01 0.11 -0.07 -0.55 8.60 8.09 1upbB1 GLU 537 HA -0.00 0.14 0.34 -0.75 4.29 4.01 1upbB1 GLU 537 HB2 -0.01 0.05 0.10 -0.04 2.09 2.20 1upbB1 GLU 537 HB3 -0.01 -0.07 0.06 -0.04 1.99 1.93 1upbB1 GLU 537 HG2 -0.00 0.00 -0.15 -0.04 2.34 2.15 1upbB1 GLU 537 HG3 -0.00 0.05 0.03 -0.04 2.34 2.38 1upbB1 GLU 538 H -0.01 0.02 -0.20 -0.55 8.60 7.87 1upbB1 GLU 538 HA -0.00 0.13 0.48 -0.75 4.29 4.15 1upbB1 GLU 538 HB2 -0.01 -0.21 0.18 -0.04 2.09 2.00 1upbB1 GLU 538 HB3 -0.01 0.11 0.12 -0.04 1.99 2.17 1upbB1 GLU 538 HG2 -0.00 0.10 0.06 -0.04 2.34 2.46 1upbB1 GLU 538 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.30 1upbB1 LEU 539 H -0.02 0.48 -0.17 -0.55 8.37 8.11 1upbB1 LEU 539 HA -0.02 0.01 0.40 -0.75 4.35 3.98 1upbB1 LEU 539 HB2 -0.03 -0.06 -0.02 -0.04 1.64 1.49 1upbB1 LEU 539 HB3 -0.02 0.11 0.10 -0.04 1.64 1.79 1upbB1 LEU 539 HG -0.02 0.06 -0.21 -0.04 1.64 1.43 1upbB1 LEU 539 HD13 -0.06 -0.02 -0.06 -0.04 0.93 0.76 1upbB1 LEU 539 HD23 -0.04 0.01 -0.07 -0.04 0.89 0.75 1upbB1 LEU 540 H -0.00 0.68 -0.00 -0.55 8.37 8.49 1upbB1 LEU 540 HA 0.01 0.07 0.32 -0.75 4.35 4.00 1upbB1 LEU 540 HB2 0.00 0.04 0.13 -0.04 1.64 1.77 1upbB1 LEU 540 HB3 0.01 0.02 -0.01 -0.04 1.64 1.62 1upbB1 LEU 540 HG 0.01 0.01 0.07 -0.04 1.64 1.68 1upbB1 LEU 540 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.82 1upbB1 LEU 540 HD23 0.03 0.02 0.03 -0.04 0.89 0.92 1upbB1 ALA 541 H -0.00 0.39 -0.22 -0.55 8.40 8.03 1upbB1 ALA 541 HA -0.01 0.06 0.43 -0.75 4.34 4.07 1upbB1 ALA 541 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 1upbB1 ALA 542 H 0.01 0.46 -0.18 -0.55 8.40 8.15 1upbB1 ALA 542 HA 0.09 0.04 0.42 -0.75 4.34 4.13 1upbB1 ALA 542 HB3 0.10 0.00 0.02 -0.04 1.41 1.49 1upbB1 LEU 543 H -0.01 0.59 -0.15 -0.55 8.37 8.25 1upbB1 LEU 543 HA -0.11 0.00 0.35 -0.75 4.35 3.84 1upbB1 LEU 543 HB2 -0.02 0.11 0.09 -0.04 1.64 1.78 1upbB1 LEU 543 HB3 -0.09 0.01 -0.07 -0.04 1.64 1.45 1upbB1 LEU 543 HG -0.08 -0.03 -0.05 -0.04 1.64 1.45 1upbB1 LEU 543 HD13 -0.00 -0.00 -0.30 -0.04 0.93 0.58 1upbB1 LEU 543 HD23 -0.36 -0.01 -0.09 -0.04 0.89 0.39 1upbB1 ARG 544 H -0.01 0.48 -0.19 -0.55 8.46 8.19 1upbB1 ARG 544 HA 0.02 0.09 0.43 -0.75 4.34 4.12 1upbB1 ARG 544 HB2 -0.01 0.03 0.13 -0.04 1.90 2.01 1upbB1 ARG 544 HB3 -0.01 -0.02 -0.03 -0.04 1.80 1.70 1upbB1 ARG 544 HG2 0.03 0.02 0.01 -0.04 1.67 1.69 1upbB1 ARG 544 HG3 0.03 -0.01 0.02 -0.04 1.67 1.67 1upbB1 ARG 544 HD2 0.01 -0.02 -0.15 -0.04 3.22 3.02 1upbB1 ARG 544 HD3 0.01 -0.03 -0.05 -0.04 3.22 3.10 1upbB1 LYS 545 H -0.08 0.42 -0.27 -0.55 8.42 7.94 1upbB1 LYS 545 HA -0.14 0.04 0.44 -0.75 4.32 3.91 1upbB1 LYS 545 HB2 -0.13 -0.01 0.09 -0.04 1.87 1.79 1upbB1 LYS 545 HB3 -0.24 0.07 0.17 -0.04 1.79 1.74 1upbB1 LYS 545 HG2 -0.64 0.04 -0.27 -0.04 1.46 0.55 1upbB1 LYS 545 HG3 -0.23 -0.01 -0.03 -0.04 1.46 1.15 1upbB1 LYS 545 HD2 -0.09 -0.04 -0.04 -0.04 1.69 1.48 1upbB1 LYS 545 HD3 -0.16 -0.03 -0.06 -0.04 1.68 1.39 1upbB1 LYS 545 HE2 -0.23 0.05 -0.08 -0.04 2.99 2.69 1upbB1 LYS 545 HE3 -0.08 -0.02 -0.04 -0.04 2.99 2.81 1upbB1 GLY 546 H -0.26 0.58 -0.08 -0.55 8.43 8.12 1upbB1 GLY 546 HA2 -0.46 0.02 0.33 -0.51 4.01 3.39 1upbB1 GLY 546 HA3 -0.05 -0.01 0.25 -0.51 4.01 3.69 1upbB1 ALA 547 H -0.04 0.47 -0.29 -0.55 8.40 7.99 1upbB1 ALA 547 HA 0.13 0.06 0.32 -0.75 4.34 4.10 1upbB1 ALA 547 HB3 0.16 0.00 0.06 -0.04 1.41 1.59 1upbB1 GLU 548 H -0.05 0.31 -0.40 -0.55 8.60 7.91 1upbB1 GLU 548 HA -0.00 0.15 0.71 -0.75 4.29 4.40 1upbB1 GLU 548 HB2 -0.05 0.14 0.13 -0.04 2.09 2.27 1upbB1 GLU 548 HB3 -0.03 -0.09 0.04 -0.04 1.99 1.87 1upbB1 GLU 548 HG2 -0.00 -0.02 0.03 -0.04 2.34 2.30 1upbB1 GLU 548 HG3 0.00 0.02 -0.07 -0.04 2.34 2.25 1upbB1 LEU 549 H -0.08 0.36 -0.26 -0.55 8.37 7.84 1upbB1 LEU 549 HA -0.08 -0.04 0.25 -0.75 4.35 3.73 1upbB1 LEU 549 HB2 -0.22 0.10 0.11 -0.04 1.64 1.59 1upbB1 LEU 549 HB3 -0.06 0.12 0.05 -0.04 1.64 1.71 1upbB1 LEU 549 HG -0.04 -0.02 -0.08 -0.04 1.64 1.46 1upbB1 LEU 549 HD13 -0.14 -0.04 -0.03 -0.04 0.93 0.68 1upbB1 LEU 549 HD23 -0.11 0.00 -0.15 -0.04 0.89 0.60 1upbB1 GLY 550 H -0.00 0.21 -0.29 -0.55 8.43 7.80 1upbB1 GLY 550 HA2 0.01 0.05 0.27 -0.51 4.01 3.82 1upbB1 GLY 550 HA3 0.00 0.03 0.56 -0.51 4.01 4.10 1upbB1 ARG 551 H 0.02 0.23 -0.18 -0.55 8.46 7.98 1upbB1 ARG 551 HA 0.04 0.18 0.60 -0.75 4.34 4.40 1upbB1 ARG 551 HB2 0.03 -0.08 -0.19 -0.04 1.90 1.63 1upbB1 ARG 551 HB3 0.06 0.05 -0.00 -0.04 1.80 1.87 1upbB1 ARG 551 HG2 0.02 0.10 -0.01 -0.04 1.67 1.74 1upbB1 ARG 551 HG3 0.01 0.07 -0.36 -0.04 1.67 1.35 1upbB1 ARG 551 HD2 0.03 0.01 0.02 -0.04 3.22 3.25 1upbB1 ARG 551 HD3 0.02 -0.06 -0.01 -0.04 3.22 3.12 1upbB1 PRO 552 HA 0.09 0.24 0.54 -0.51 4.44 4.80 1upbB1 PRO 552 HB2 0.06 -0.12 -0.06 -0.04 2.28 2.12 1upbB1 PRO 552 HB3 0.06 0.07 0.13 -0.04 2.02 2.24 1upbB1 PRO 552 HG2 0.05 -0.03 0.02 -0.04 2.03 2.02 1upbB1 PRO 552 HG3 0.04 0.11 -0.17 -0.04 2.03 1.98 1upbB1 PRO 552 HD2 0.05 0.07 0.17 -0.04 3.68 3.93 1upbB1 PRO 552 HD3 0.04 0.16 -0.18 -0.04 3.65 3.64 1upbB1 PHE 553 H 0.13 0.58 0.35 -0.55 8.34 8.84 1upbB1 PHE 553 HA -0.01 0.27 0.66 -0.75 4.62 4.78 1upbB1 PHE 553 HB2 -0.02 0.20 -0.23 -0.04 3.15 3.06 1upbB1 PHE 553 HB3 -0.05 -0.09 0.04 -0.04 3.06 2.91 1upbB1 PHE 553 HD2 -0.05 0.03 -0.11 -0.04 7.28 7.11 1upbB1 PHE 553 HE2 -0.04 -0.07 -0.15 -0.04 7.38 7.08 1upbB1 PHE 553 HZ -0.03 -0.07 -0.17 -0.04 7.32 7.01 1upbB1 LEU 554 H -0.70 0.50 0.36 -0.55 8.37 7.97 1upbB1 LEU 554 HA -0.23 0.26 1.07 -0.75 4.35 4.69 1upbB1 LEU 554 HB2 -0.11 0.06 -0.12 -0.04 1.64 1.42 1upbB1 LEU 554 HB3 -0.20 -0.01 0.01 -0.04 1.64 1.40 1upbB1 LEU 554 HG -0.29 0.06 -0.06 -0.04 1.64 1.30 1upbB1 LEU 554 HD13 -0.15 -0.02 -0.11 -0.04 0.93 0.61 1upbB1 LEU 554 HD23 -0.19 -0.03 -0.50 -0.04 0.89 0.14 1upbB1 ILE 555 H -0.26 0.70 0.38 -0.55 8.25 8.53 1upbB1 ILE 555 HA -0.24 0.34 1.03 -0.75 4.18 4.56 1upbB1 ILE 555 HB -0.16 -0.04 0.16 -0.04 1.89 1.81 1upbB1 ILE 555 HG12 -0.04 0.02 -0.22 -0.04 1.49 1.21 1upbB1 ILE 555 HG13 -0.18 -0.04 -0.45 -0.04 1.21 0.51 1upbB1 ILE 555 HG23 -0.09 -0.01 -0.18 -0.04 0.93 0.61 1upbB1 ILE 555 HD13 -0.01 0.03 -0.31 -0.04 0.88 0.55 1upbB1 GLU 556 H -0.14 0.49 0.36 -0.55 8.60 8.77 1upbB1 GLU 556 HA -0.19 0.16 1.06 -0.75 4.29 4.57 1upbB1 GLU 556 HB2 -0.04 -0.09 0.04 -0.04 2.09 1.95 1upbB1 GLU 556 HB3 -0.05 -0.02 0.16 -0.04 1.99 2.04 1upbB1 GLU 556 HG2 -0.03 0.09 -0.15 -0.04 2.34 2.21 1upbB1 GLU 556 HG3 -0.01 0.01 0.08 -0.04 2.34 2.39 1upbB1 VAL 557 H -0.15 0.67 0.35 -0.55 8.24 8.56 1upbB1 VAL 557 HA -0.08 0.47 1.13 -0.75 4.13 4.90 1upbB1 VAL 557 HB -0.13 -0.12 0.06 -0.04 2.12 1.88 1upbB1 VAL 557 HG13 -0.09 0.05 -0.13 -0.04 0.97 0.75 1upbB1 VAL 557 HG23 -0.10 0.01 -0.23 -0.04 0.95 0.60 1upbB1 PRO 558 HA -0.06 0.15 0.80 -0.51 4.44 4.82 1upbB1 PRO 558 HB2 -0.05 0.03 0.07 -0.04 2.28 2.29 1upbB1 PRO 558 HB3 -0.03 -0.01 0.16 -0.04 2.02 2.10 1upbB1 PRO 558 HG2 -0.05 0.00 0.23 -0.04 2.03 2.17 1upbB1 PRO 558 HG3 -0.03 0.06 0.10 -0.04 2.03 2.11 1upbB1 PRO 558 HD2 -0.06 0.37 0.44 -0.04 3.68 4.40 1upbB1 PRO 558 HD3 -0.05 0.08 0.14 -0.04 3.65 3.78 1upbB1 VAL 559 H -0.11 0.52 0.32 -0.55 8.24 8.42 1upbB1 VAL 559 HA -0.18 0.26 0.78 -0.75 4.13 4.24 1upbB1 VAL 559 HB -0.35 0.13 0.05 -0.04 2.12 1.91 1upbB1 VAL 559 HG13 -0.18 0.02 -0.37 -0.04 0.97 0.40 1upbB1 VAL 559 HG23 -0.33 -0.07 -0.32 -0.04 0.95 0.19 1upbB1 ASN 560 H -0.28 0.56 0.18 -0.55 8.53 8.45 1upbB1 ASN 560 HA -0.28 0.05 0.27 -0.75 4.76 4.05 1upbB1 ASN 560 HB2 -0.14 0.05 0.00 -0.04 2.88 2.74 1upbB1 ASN 560 HB3 -0.12 -0.10 0.12 -0.04 2.79 2.64 1upbB1 ASN 560 HD21 -0.04 0.05 0.16 -0.04 7.03 7.16 1upbB1 ASN 560 HD22 -0.06 -0.15 0.23 -0.04 7.74 7.71 1upbB1 TYR 561 H -0.04 0.03 0.14 -0.55 8.29 7.87 1upbB1 TYR 561 HA 0.10 0.24 0.93 -0.75 4.56 5.08 1upbB1 TYR 561 HB2 -0.02 -0.05 0.07 -0.04 3.06 3.02 1upbB1 TYR 561 HB3 0.51 0.09 -0.10 -0.04 2.98 3.43 1upbB1 TYR 561 HD2 0.17 0.08 -0.05 -0.04 7.15 7.32 1upbB1 TYR 561 HE2 0.02 -0.03 -0.06 -0.04 6.85 6.73 1upbB1 ASP 562 H -0.13 -0.06 0.12 -0.55 8.40 7.78 1upbB1 ASP 562 HA -0.13 0.00 0.36 -0.75 4.63 4.11 1upbB1 ASP 562 HB2 -0.02 -0.11 -0.14 -0.04 2.71 2.41 1upbB1 ASP 562 HB3 0.07 0.19 0.19 -0.04 2.70 3.10 1upbB1 PHE 563 H -0.64 -0.04 0.00 -0.55 8.34 7.11 1upbB1 PHE 563 HA 0.30 0.30 0.53 -0.75 4.62 5.00 1upbB1 PHE 563 HB2 0.18 0.07 -0.14 -0.04 3.15 3.21 1upbB1 PHE 563 HB3 0.29 0.01 -0.11 -0.04 3.06 3.21 1upbB1 PHE 563 HD2 -0.13 0.03 -0.15 -0.04 7.28 6.99 1upbB1 PHE 563 HE2 -0.10 -0.01 -0.07 -0.04 7.38 7.16 1upbB1 PHE 563 HZ -0.06 -0.03 -0.15 -0.04 7.32 7.03 1upbB1 GLN 564 H 0.45 0.26 0.09 -0.55 8.47 8.72 1upbB1 GLN 564 HA 0.23 0.20 0.80 -0.75 4.36 4.84 1upbB1 GLN 564 HB2 0.17 0.12 0.23 -0.04 2.15 2.62 1upbB1 GLN 564 HB3 0.12 -0.17 0.09 -0.04 2.02 2.02 1upbB1 GLN 564 HG2 0.09 0.02 0.03 -0.04 2.40 2.50 1upbB1 GLN 564 HG3 0.13 0.02 0.05 -0.04 2.39 2.54 1upbB1 GLN 564 HE21 0.14 0.07 0.01 -0.04 6.97 7.15 1upbB1 GLN 564 HE22 0.10 -0.01 0.04 -0.04 7.69 7.78 1upbB1 PRO 565 HA 0.04 0.04 0.34 -0.51 4.44 4.35 1upbB1 PRO 565 HB2 0.11 0.12 -0.13 -0.04 2.28 2.34 1upbB1 PRO 565 HB3 -0.01 -0.01 -0.21 -0.04 2.02 1.76 1upbB1 PRO 565 HG2 0.16 0.09 -0.00 -0.04 2.03 2.24 1upbB1 PRO 565 HG3 0.18 -0.02 -0.04 -0.04 2.03 2.11 1upbB1 PRO 565 HD2 0.19 0.11 0.18 -0.04 3.68 4.12 1upbB1 PRO 565 HD3 0.35 0.38 -0.08 -0.04 3.65 4.25 1upbB1 GLY 566 H 0.13 0.10 -0.28 -0.55 8.43 7.83 1upbB1 GLY 566 HA2 0.09 0.15 0.39 -0.51 4.01 4.13 1upbB1 GLY 566 HA3 0.08 0.05 0.25 -0.51 4.01 3.88 1upbB1 GLY 567 H 0.07 0.35 -0.34 -0.55 8.43 7.97 1upbB1 GLY 567 HA2 -0.09 0.11 0.38 -0.51 4.01 3.90 1upbB1 GLY 567 HA3 -0.21 0.06 0.34 -0.51 4.01 3.69 1upbB1 PHE 568 H 0.09 0.33 -0.53 -0.55 8.34 7.68 1upbB1 PHE 568 HA -0.08 0.12 0.79 -0.75 4.62 4.70 1upbB1 PHE 568 HB2 -0.16 0.18 0.05 -0.04 3.15 3.17 1upbB1 PHE 568 HB3 -0.23 -0.03 0.15 -0.04 3.06 2.91 1upbB1 PHE 568 HD2 -0.10 0.08 -0.02 -0.04 7.28 7.20 1upbB1 PHE 568 HE2 0.20 0.01 -0.05 -0.04 7.38 7.50 1upbB1 PHE 568 HZ 0.42 0.01 -0.24 -0.04 7.32 7.47 1upbB1 GLY 569 H -0.03 0.23 -0.15 -0.55 8.43 7.93 1upbB1 GLY 569 HA2 -0.01 0.10 0.33 -0.51 4.01 3.91 1upbB1 GLY 569 HA3 -0.02 0.09 0.30 -0.51 4.01 3.87 1upbB1 ALA 570 H -0.05 0.06 -0.23 -0.55 8.40 7.63 1upbB1 ALA 570 HA -0.05 0.13 0.43 -0.75 4.34 4.10 1upbB1 ALA 570 HB3 -0.05 0.03 0.11 -0.04 1.41 1.46 1upbB1 LEU 571 H -0.06 0.38 -0.45 -0.55 8.37 7.69 1upbB1 LEU 571 HA -0.13 0.04 0.48 -0.75 4.35 3.99 1upbB1 LEU 571 HB2 -0.09 0.13 0.05 -0.04 1.64 1.70 1upbB1 LEU 571 HB3 -0.09 -0.06 0.09 -0.04 1.64 1.55 1upbB1 LEU 571 HG -0.19 0.03 -0.02 -0.04 1.64 1.41 1upbB1 LEU 571 HD13 -0.53 -0.03 -0.01 -0.04 0.93 0.33 1upbB1 LEU 571 HD23 -0.86 -0.03 -0.17 -0.04 0.89 -0.21 1upbB1 SER 572 H -0.05 0.35 -0.44 -0.55 8.46 7.78 1upbB1 SER 572 HA -0.03 0.18 0.57 -0.75 4.49 4.46 1upbB1 SER 572 HB2 -0.03 0.07 0.07 -0.04 3.95 4.02 1upbB1 SER 572 HB3 -0.03 -0.02 0.04 -0.04 3.93 3.88