============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. PHE 24 1.000 -30.563 46.742 66.696 -99.200 -91.000 HIS 29 0.900 -19.945 41.310 73.197 -99.200 -91.000 TYR 45 0.840 -1.381 31.473 55.192 -99.200 -91.000 PHE 62 1.000 -22.802 24.076 66.561 -99.200 -91.000 PHE 86 1.000 -19.066 26.245 46.807 -99.200 -91.000 PHE 89 1.000 -26.109 21.659 49.661 -99.200 -91.000 TYR 105 0.840 -36.470 27.375 46.438 -99.200 -91.000 TRP 106 1.040 -30.778 32.409 51.608 -99.200 -91.000 TRP6 106 1.020 -28.635 31.449 51.881 -99.200 -91.000 TYR 109 0.840 -31.232 26.820 51.697 -99.200 -91.000 PHE 115 1.000 -20.306 26.348 40.885 -99.200 -91.000 PHE 131 1.000 -45.768 30.584 53.454 -99.200 -91.000 TYR 162 0.840 -40.063 24.663 59.077 -99.200 -91.000 HIS 177 0.900 -37.590 6.802 53.306 -99.200 -91.000 PHE 179 1.000 -33.446 11.840 53.426 -99.200 -91.000 TYR 180 0.840 -24.734 12.750 54.653 -99.200 -91.000 TYR 187 0.840 -32.436 34.364 59.667 -99.200 -91.000 HIS 189 0.900 -28.691 32.861 69.661 -99.200 -91.000 TYR 192 0.840 -39.183 38.013 66.549 -99.200 -91.000 HIS 196 0.900 -33.276 26.729 66.465 -99.200 -91.000 PHE 197 1.000 -36.094 18.962 68.389 -99.200 -91.000 HIS 206 0.900 -28.915 9.037 59.514 -99.200 -91.000 PHE 217 1.000 -23.682 36.299 68.664 -99.200 -91.000 TRP 222 1.040 -17.483 41.477 62.060 -99.200 -91.000 TRP6 222 1.020 -15.566 41.801 63.401 -99.200 -91.000 TYR 226 0.840 -20.713 29.656 64.520 -99.200 -91.000 TRP 254 1.040 -7.508 34.785 67.498 -99.200 -91.000 TRP6 254 1.020 -7.216 33.544 69.493 -99.200 -91.000 PHE 269 1.000 -26.396 42.932 69.056 -99.200 -91.000 TYR 277 0.840 -34.088 42.349 64.832 -99.200 -91.000 PHE 302 1.000 -33.256 40.103 59.825 -99.200 -91.000 TYR 303 0.840 -35.471 37.821 56.127 -99.200 -91.000 PHE 335 1.000 -36.356 35.084 48.650 -99.200 -91.000 PHE 338 1.000 -42.926 31.213 41.244 -99.200 -91.000 HIS 340 0.900 -47.389 34.639 48.653 -99.200 -91.000 TYR 345 0.840 -39.913 41.878 61.170 -99.200 -91.000 PHE 359 1.000 -46.394 48.296 51.668 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 5bj3D1 MET 1 HA 0.00 -0.07 0.16 -0.75 4.52 3.86 5bj3D1 MET 1 HB2 0.00 -0.01 -0.07 -0.04 2.15 2.03 5bj3D1 MET 1 HB3 0.00 -0.02 0.04 -0.04 2.03 2.01 5bj3D1 MET 1 HG2 0.00 -0.00 -0.02 -0.04 2.63 2.56 5bj3D1 MET 1 HG3 0.00 -0.00 0.02 -0.04 2.56 2.54 5bj3D1 MET 1 HE3 0.00 -0.00 -0.07 -0.04 2.10 1.99 5bj3D1 ARG 2 H 0.00 -0.07 0.09 -0.55 8.46 7.93 5bj3D1 ARG 2 HA 0.00 0.09 0.51 -0.75 4.34 4.19 5bj3D1 ARG 2 HB2 0.00 -0.04 -0.29 -0.04 1.90 1.53 5bj3D1 ARG 2 HB3 0.00 0.04 -0.07 -0.04 1.80 1.73 5bj3D1 ARG 2 HG2 0.00 0.14 0.21 -0.04 1.67 1.98 5bj3D1 ARG 2 HG3 0.00 -0.03 -0.01 -0.04 1.67 1.59 5bj3D1 ARG 2 HD2 0.00 -0.03 0.03 -0.04 3.22 3.18 5bj3D1 ARG 2 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.14 5bj3D1 GLY 3 H 0.00 0.07 0.13 -0.55 8.43 8.09 5bj3D1 GLY 3 HA2 0.00 -0.03 0.35 -0.51 4.01 3.83 5bj3D1 GLY 3 HA3 0.00 0.26 0.79 -0.51 4.01 4.55 5bj3D1 LEU 4 H 0.01 0.12 0.14 -0.55 8.37 8.09 5bj3D1 LEU 4 HA 0.01 0.10 0.67 -0.75 4.35 4.38 5bj3D1 LEU 4 HB2 0.01 0.03 0.07 -0.04 1.64 1.72 5bj3D1 LEU 4 HB3 0.02 0.01 0.09 -0.04 1.64 1.72 5bj3D1 LEU 4 HG 0.01 -0.08 0.02 -0.04 1.64 1.55 5bj3D1 LEU 4 HD13 0.01 0.02 -0.02 -0.04 0.93 0.90 5bj3D1 LEU 4 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 5bj3D1 SER 5 H 0.02 0.09 0.16 -0.55 8.46 8.18 5bj3D1 SER 5 HA -0.01 0.18 0.52 -0.75 4.49 4.42 5bj3D1 SER 5 HB2 -0.04 -0.02 0.14 -0.04 3.95 3.99 5bj3D1 SER 5 HB3 -0.01 0.11 0.13 -0.04 3.93 4.12 5bj3D1 ARG 6 H -0.03 0.19 0.17 -0.55 8.46 8.24 5bj3D1 ARG 6 HA -0.01 0.13 0.42 -0.75 4.34 4.12 5bj3D1 ARG 6 HB2 -0.04 -0.01 0.15 -0.04 1.90 1.95 5bj3D1 ARG 6 HB3 -0.03 0.08 -0.03 -0.04 1.80 1.78 5bj3D1 ARG 6 HG2 -0.02 0.03 0.03 -0.04 1.67 1.67 5bj3D1 ARG 6 HG3 -0.02 -0.01 0.07 -0.04 1.67 1.67 5bj3D1 ARG 6 HD2 -0.03 0.01 0.03 -0.04 3.22 3.19 5bj3D1 ARG 6 HD3 -0.02 0.03 0.00 -0.04 3.22 3.19 5bj3D1 ARG 7 H -0.09 0.09 -0.06 -0.55 8.46 7.84 5bj3D1 ARG 7 HA -0.10 0.15 0.34 -0.75 4.34 3.98 5bj3D1 ARG 7 HB2 -0.65 0.15 0.07 -0.04 1.90 1.42 5bj3D1 ARG 7 HB3 -0.29 0.05 0.10 -0.04 1.80 1.62 5bj3D1 ARG 7 HG2 -0.18 -0.17 0.03 -0.04 1.67 1.31 5bj3D1 ARG 7 HG3 -0.27 -0.00 -0.13 -0.04 1.67 1.23 5bj3D1 ARG 7 HD2 -0.35 -0.04 -0.01 -0.04 3.22 2.78 5bj3D1 ARG 7 HD3 -1.25 0.19 0.02 -0.04 3.22 2.14 5bj3D1 VAL 8 H 0.01 0.02 -0.38 -0.55 8.24 7.34 5bj3D1 VAL 8 HA 0.27 0.12 0.47 -0.75 4.13 4.24 5bj3D1 VAL 8 HB 0.09 -0.10 0.07 -0.04 2.12 2.14 5bj3D1 VAL 8 HG13 0.05 0.03 -0.14 -0.04 0.97 0.87 5bj3D1 VAL 8 HG23 0.20 0.01 0.01 -0.04 0.95 1.12 5bj3D1 GLN 9 H 0.02 0.32 -0.20 -0.55 8.47 8.07 5bj3D1 GLN 9 HA 0.02 0.04 0.38 -0.75 4.36 4.05 5bj3D1 GLN 9 HB2 0.01 0.06 0.11 -0.04 2.15 2.28 5bj3D1 GLN 9 HB3 0.01 -0.03 0.03 -0.04 2.02 1.98 5bj3D1 GLN 9 HG2 0.01 -0.06 -0.02 -0.04 2.40 2.30 5bj3D1 GLN 9 HG3 0.01 0.13 -0.09 -0.04 2.39 2.40 5bj3D1 GLN 9 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 5bj3D1 GLN 9 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.64 5bj3D1 ALA 10 H 0.03 0.30 -0.45 -0.55 8.40 7.73 5bj3D1 ALA 10 HA 0.01 0.08 0.54 -0.75 4.34 4.21 5bj3D1 ALA 10 HB3 0.00 -0.01 0.03 -0.04 1.41 1.39 5bj3D1 MET 11 H 0.06 0.28 -0.51 -0.55 8.47 7.75 5bj3D1 MET 11 HA 0.04 -0.00 0.47 -0.75 4.52 4.27 5bj3D1 MET 11 HB2 0.04 0.09 0.03 -0.04 2.15 2.27 5bj3D1 MET 11 HB3 0.01 -0.05 -0.03 -0.04 2.03 1.91 5bj3D1 MET 11 HG2 0.18 -0.03 0.00 -0.04 2.63 2.74 5bj3D1 MET 11 HG3 0.20 0.19 0.15 -0.04 2.56 3.06 5bj3D1 MET 11 HE3 -0.19 -0.01 -0.05 -0.04 2.10 1.81 5bj3D1 LYS 12 H -0.02 0.05 0.13 -0.55 8.42 8.03 5bj3D1 LYS 12 HA -0.01 0.18 0.50 -0.75 4.32 4.23 5bj3D1 LYS 12 HB2 -0.05 -0.06 0.16 -0.04 1.87 1.87 5bj3D1 LYS 12 HB3 -0.04 -0.00 -0.02 -0.04 1.79 1.68 5bj3D1 LYS 12 HG2 -0.01 0.03 0.02 -0.04 1.46 1.46 5bj3D1 LYS 12 HG3 -0.01 0.06 0.02 -0.04 1.46 1.49 5bj3D1 LYS 12 HD2 -0.03 -0.02 0.01 -0.04 1.69 1.62 5bj3D1 LYS 12 HD3 -0.02 -0.04 -0.00 -0.04 1.68 1.58 5bj3D1 LYS 12 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 5bj3D1 LYS 12 HE3 0.01 0.04 -0.01 -0.04 2.99 2.99 5bj3D1 PRO 13 HA -0.03 0.14 0.34 -0.51 4.44 4.39 5bj3D1 PRO 13 HB2 -0.01 -0.02 0.06 -0.04 2.28 2.27 5bj3D1 PRO 13 HB3 -0.01 0.07 0.04 -0.04 2.02 2.09 5bj3D1 PRO 13 HG2 -0.01 -0.03 0.06 -0.04 2.03 2.01 5bj3D1 PRO 13 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 5bj3D1 PRO 13 HD2 -0.01 0.03 0.19 -0.04 3.68 3.85 5bj3D1 PRO 13 HD3 -0.01 0.34 0.17 -0.04 3.65 4.11 5bj3D1 LEU 33 HA 0.01 0.08 0.19 -0.75 4.35 3.87 5bj3D1 LEU 33 HB2 0.01 -0.02 0.01 -0.04 1.64 1.60 5bj3D1 LEU 33 HB3 0.01 -0.09 -0.15 -0.04 1.64 1.36 5bj3D1 LEU 33 HG 0.02 0.07 -0.06 -0.04 1.64 1.62 5bj3D1 LEU 33 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.80 5bj3D1 LEU 33 HD23 0.03 0.03 -0.44 -0.04 0.89 0.46 5bj3D1 VAL 34 H 0.01 0.64 0.16 -0.55 8.24 8.50 5bj3D1 VAL 34 HA -0.01 0.07 0.87 -0.75 4.13 4.31 5bj3D1 VAL 34 HB -0.03 0.12 0.24 -0.04 2.12 2.41 5bj3D1 VAL 34 HG13 -0.04 -0.01 -0.10 -0.04 0.97 0.78 5bj3D1 VAL 34 HG23 -0.03 -0.01 -0.04 -0.04 0.95 0.84 5bj3D1 ALA 35 H 0.00 0.18 0.11 -0.55 8.40 8.15 5bj3D1 ALA 35 HA 0.03 0.16 1.04 -0.75 4.34 4.82 5bj3D1 ALA 35 HB3 0.02 -0.01 0.04 -0.04 1.41 1.42 5bj3D1 LEU 36 H 0.06 0.86 0.25 -0.55 8.37 8.98 5bj3D1 LEU 36 HA 0.04 0.19 0.84 -0.75 4.35 4.67 5bj3D1 LEU 36 HB2 0.10 0.10 0.24 -0.04 1.64 2.04 5bj3D1 LEU 36 HB3 0.09 -0.11 0.28 -0.04 1.64 1.86 5bj3D1 LEU 36 HG 0.01 0.04 -0.21 -0.04 1.64 1.44 5bj3D1 LEU 36 HD13 0.02 -0.00 -0.07 -0.04 0.93 0.83 5bj3D1 LEU 36 HD23 0.00 0.05 -0.18 -0.04 0.89 0.72 5bj3D1 THR 37 H 0.05 0.06 -0.29 -0.55 8.28 7.55 5bj3D1 THR 37 HA 0.11 0.27 0.87 -0.75 4.39 4.89 5bj3D1 THR 37 HB 0.09 -0.00 -0.06 -0.04 4.32 4.30 5bj3D1 THR 37 HG23 0.07 0.02 -0.50 -0.04 1.22 0.77 5bj3D1 ALA 38 H 0.05 0.05 -0.09 -0.55 8.40 7.87 5bj3D1 ALA 38 HA 0.08 -0.01 0.33 -0.75 4.34 3.98 5bj3D1 ALA 38 HB3 -0.04 0.03 0.05 -0.04 1.41 1.40 5bj3D1 GLY 39 H 0.15 0.11 0.12 -0.55 8.43 8.26 5bj3D1 GLY 39 HA2 0.56 0.21 0.78 -0.51 4.01 5.05 5bj3D1 GLY 39 HA3 0.30 -0.01 0.32 -0.51 4.01 4.12 5bj3D1 GLU 40 H 0.07 0.22 -0.07 -0.55 8.60 8.27 5bj3D1 GLU 40 HA 0.26 0.11 0.67 -0.75 4.29 4.57 5bj3D1 GLU 40 HB2 0.12 0.01 0.06 -0.04 2.09 2.25 5bj3D1 GLU 40 HB3 0.14 -0.02 -0.17 -0.04 1.99 1.89 5bj3D1 GLU 40 HG2 0.06 -0.18 -0.00 -0.04 2.34 2.18 5bj3D1 GLU 40 HG3 0.05 0.25 -0.18 -0.04 2.34 2.42 5bj3D1 PRO 41 HA -0.15 0.04 0.47 -0.51 4.44 4.28 5bj3D1 PRO 41 HB2 0.29 0.13 0.07 -0.04 2.28 2.73 5bj3D1 PRO 41 HB3 0.45 0.02 0.13 -0.04 2.02 2.58 5bj3D1 PRO 41 HG2 0.29 0.05 0.20 -0.04 2.03 2.53 5bj3D1 PRO 41 HG3 0.39 0.08 0.12 -0.04 2.03 2.58 5bj3D1 PRO 41 HD2 0.17 0.04 0.21 -0.04 3.68 4.06 5bj3D1 PRO 41 HD3 0.26 0.07 0.21 -0.04 3.65 4.15 5bj3D1 ASP 42 H -0.04 0.10 0.18 -0.55 8.40 8.09 5bj3D1 ASP 42 HA -0.05 0.15 0.67 -0.75 4.63 4.64 5bj3D1 ASP 42 HB2 -0.17 -0.08 0.09 -0.04 2.71 2.51 5bj3D1 ASP 42 HB3 -0.14 0.36 0.14 -0.04 2.70 3.01 5bj3D1 PHE 43 H 0.20 -0.06 -0.14 -0.55 8.34 7.79 5bj3D1 PHE 43 HA 0.10 0.04 0.50 -0.75 4.62 4.51 5bj3D1 PHE 43 HB2 0.31 -0.03 -0.01 -0.04 3.15 3.39 5bj3D1 PHE 43 HB3 0.35 0.12 0.02 -0.04 3.06 3.51 5bj3D1 PHE 43 HD2 0.06 -0.02 0.03 -0.04 7.28 7.31 5bj3D1 PHE 43 HE2 -0.30 0.02 0.01 -0.04 7.38 7.07 5bj3D1 PHE 43 HZ -0.20 0.02 -0.00 -0.04 7.32 7.11 5bj3D1 ASP 44 H 0.27 0.04 0.13 -0.55 8.40 8.29 5bj3D1 ASP 44 HA 0.16 0.11 0.56 -0.75 4.63 4.71 5bj3D1 ASP 44 HB2 0.11 0.01 0.10 -0.04 2.71 2.89 5bj3D1 ASP 44 HB3 0.13 -0.02 0.02 -0.04 2.70 2.80 5bj3D1 THR 45 H 0.15 0.04 0.16 -0.55 8.28 8.08 5bj3D1 THR 45 HA -0.18 0.29 0.56 -0.75 4.39 4.30 5bj3D1 THR 45 HB -0.15 0.16 0.06 -0.04 4.32 4.34 5bj3D1 THR 45 HG23 0.52 0.01 0.17 -0.04 1.22 1.88 5bj3D1 PRO 46 HA -0.08 0.05 0.50 -0.51 4.44 4.39 5bj3D1 PRO 46 HB2 0.05 -0.14 0.03 -0.04 2.28 2.17 5bj3D1 PRO 46 HB3 -0.28 0.11 0.15 -0.04 2.02 1.96 5bj3D1 PRO 46 HG2 -0.58 -0.12 0.12 -0.04 2.03 1.41 5bj3D1 PRO 46 HG3 -0.56 0.09 0.12 -0.04 2.03 1.64 5bj3D1 PRO 46 HD2 -0.52 0.35 0.30 -0.04 3.68 3.77 5bj3D1 PRO 46 HD3 -1.54 0.20 0.17 -0.04 3.65 2.44 5bj3D1 GLU 47 H 0.03 0.21 0.18 -0.55 8.60 8.48 5bj3D1 GLU 47 HA 0.00 0.09 0.40 -0.75 4.29 4.03 5bj3D1 GLU 47 HB2 0.05 -0.00 0.14 -0.04 2.09 2.24 5bj3D1 GLU 47 HB3 0.04 0.02 -0.02 -0.04 1.99 1.99 5bj3D1 GLU 47 HG2 0.05 0.03 0.10 -0.04 2.34 2.48 5bj3D1 GLU 47 HG3 0.04 0.04 0.05 -0.04 2.34 2.43 5bj3D1 HIS 48 H 0.20 0.13 -0.23 -0.55 8.41 7.96 5bj3D1 HIS 48 HA -0.05 0.09 0.45 -0.75 4.63 4.37 5bj3D1 HIS 48 HB2 -0.08 0.04 0.05 -0.04 3.26 3.23 5bj3D1 HIS 48 HB3 -0.06 0.01 0.07 -0.04 3.20 3.18 5bj3D1 HIS 48 HD2 -0.15 0.05 -0.19 -0.04 6.97 6.64 5bj3D1 HIS 48 HE1 -0.19 0.08 -0.12 -0.04 7.75 7.47 5bj3D1 VAL 49 H -0.58 0.37 -0.29 -0.55 8.24 7.19 5bj3D1 VAL 49 HA -0.38 0.10 0.50 -0.75 4.13 3.60 5bj3D1 VAL 49 HB -0.52 0.20 0.05 -0.04 2.12 1.81 5bj3D1 VAL 49 HG13 -0.79 0.01 -0.17 -0.04 0.97 -0.02 5bj3D1 VAL 49 HG23 -0.87 -0.01 -0.03 -0.04 0.95 -0.00 5bj3D1 LYS 50 H -0.12 0.35 -0.11 -0.55 8.42 7.99 5bj3D1 LYS 50 HA 0.23 0.03 0.36 -0.75 4.32 4.19 5bj3D1 LYS 50 HB2 0.04 0.06 0.12 -0.04 1.87 2.05 5bj3D1 LYS 50 HB3 0.10 -0.01 -0.00 -0.04 1.79 1.83 5bj3D1 LYS 50 HG2 0.29 -0.04 -0.02 -0.04 1.46 1.65 5bj3D1 LYS 50 HG3 0.07 0.11 -0.15 -0.04 1.46 1.45 5bj3D1 LYS 50 HD2 0.06 -0.02 -0.06 -0.04 1.69 1.64 5bj3D1 LYS 50 HD3 0.09 -0.03 -0.02 -0.04 1.68 1.68 5bj3D1 LYS 50 HE2 0.16 -0.04 -0.01 -0.04 2.99 3.06 5bj3D1 LYS 50 HE3 0.13 0.14 -0.00 -0.04 2.99 3.22 5bj3D1 GLU 51 H -0.01 0.55 -0.26 -0.55 8.60 8.34 5bj3D1 GLU 51 HA 0.03 0.03 0.43 -0.75 4.29 4.02 5bj3D1 GLU 51 HB2 0.01 0.11 0.16 -0.04 2.09 2.33 5bj3D1 GLU 51 HB3 0.01 -0.00 -0.07 -0.04 1.99 1.88 5bj3D1 GLU 51 HG2 0.02 0.03 0.01 -0.04 2.34 2.36 5bj3D1 GLU 51 HG3 0.02 -0.02 -0.01 -0.04 2.34 2.29 5bj3D1 ALA 52 H -0.02 0.41 -0.18 -0.55 8.40 8.06 5bj3D1 ALA 52 HA 0.02 0.02 0.43 -0.75 4.34 4.05 5bj3D1 ALA 52 HB3 0.00 0.06 0.14 -0.04 1.41 1.57 5bj3D1 ALA 53 H 0.09 0.41 -0.34 -0.55 8.40 8.01 5bj3D1 ALA 53 HA 0.19 0.05 0.45 -0.75 4.34 4.26 5bj3D1 ALA 53 HB3 0.36 0.05 0.07 -0.04 1.41 1.84 5bj3D1 ARG 54 H 0.07 0.48 -0.09 -0.55 8.46 8.37 5bj3D1 ARG 54 HA 0.02 0.01 0.44 -0.75 4.34 4.06 5bj3D1 ARG 54 HB2 0.02 0.13 0.20 -0.04 1.90 2.21 5bj3D1 ARG 54 HB3 0.01 -0.04 0.04 -0.04 1.80 1.77 5bj3D1 ARG 54 HG2 0.03 -0.04 0.04 -0.04 1.67 1.65 5bj3D1 ARG 54 HG3 0.06 0.18 0.09 -0.04 1.67 1.96 5bj3D1 ARG 54 HD2 0.03 -0.03 -0.04 -0.04 3.22 3.14 5bj3D1 ARG 54 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 5bj3D1 ARG 55 H 0.01 0.56 -0.17 -0.55 8.46 8.30 5bj3D1 ARG 55 HA -0.04 0.03 0.44 -0.75 4.34 4.01 5bj3D1 ARG 55 HB2 -0.03 0.10 0.11 -0.04 1.90 2.04 5bj3D1 ARG 55 HB3 -0.07 -0.03 0.01 -0.04 1.80 1.66 5bj3D1 ARG 55 HG2 -0.02 -0.04 0.00 -0.04 1.67 1.57 5bj3D1 ARG 55 HG3 -0.01 0.20 0.01 -0.04 1.67 1.83 5bj3D1 ARG 55 HD2 -0.03 -0.01 -0.01 -0.04 3.22 3.12 5bj3D1 ARG 55 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.10 5bj3D1 ALA 56 H -0.02 0.44 -0.27 -0.55 8.40 8.00 5bj3D1 ALA 56 HA -0.26 0.01 0.43 -0.75 4.34 3.76 5bj3D1 ALA 56 HB3 -0.01 0.05 0.15 -0.04 1.41 1.56 5bj3D1 LEU 57 H -0.01 0.51 -0.13 -0.55 8.37 8.20 5bj3D1 LEU 57 HA -0.02 -0.00 0.36 -0.75 4.35 3.93 5bj3D1 LEU 57 HB2 -0.01 0.16 0.19 -0.04 1.64 1.94 5bj3D1 LEU 57 HB3 -0.02 -0.02 -0.00 -0.04 1.64 1.56 5bj3D1 LEU 57 HG 0.02 0.13 0.06 -0.04 1.64 1.81 5bj3D1 LEU 57 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 5bj3D1 LEU 57 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.82 5bj3D1 ALA 58 H -0.04 0.49 -0.14 -0.55 8.40 8.17 5bj3D1 ALA 58 HA -0.04 0.02 0.39 -0.75 4.34 3.96 5bj3D1 ALA 58 HB3 -0.04 0.01 0.11 -0.04 1.41 1.45 5bj3D1 GLN 59 H -0.10 0.39 -0.35 -0.55 8.47 7.87 5bj3D1 GLN 59 HA -0.08 0.09 0.62 -0.75 4.36 4.23 5bj3D1 GLN 59 HB2 -0.23 0.01 0.10 -0.04 2.15 2.00 5bj3D1 GLN 59 HB3 -0.18 -0.07 0.12 -0.04 2.02 1.85 5bj3D1 GLN 59 HG2 -0.11 -0.04 -0.00 -0.04 2.40 2.20 5bj3D1 GLN 59 HG3 -0.12 0.22 0.06 -0.04 2.39 2.50 5bj3D1 GLN 59 HE21 -0.23 -0.07 -0.09 -0.04 6.97 6.54 5bj3D1 GLN 59 HE22 -0.18 0.11 -0.33 -0.04 7.69 7.24 5bj3D1 GLY 60 H -0.07 0.41 -0.49 -0.55 8.43 7.73 5bj3D1 GLY 60 HA2 -0.04 0.05 0.29 -0.51 4.01 3.80 5bj3D1 GLY 60 HA3 -0.05 0.04 0.45 -0.51 4.01 3.94 5bj3D1 LYS 61 H -0.11 0.59 -0.08 -0.55 8.42 8.26 5bj3D1 LYS 61 HA -0.03 0.07 0.49 -0.75 4.32 4.11 5bj3D1 LYS 61 HB2 -0.15 -0.06 0.12 -0.04 1.87 1.75 5bj3D1 LYS 61 HB3 -0.08 -0.04 0.08 -0.04 1.79 1.70 5bj3D1 LYS 61 HG2 -0.34 0.08 -0.07 -0.04 1.46 1.09 5bj3D1 LYS 61 HG3 -0.87 -0.08 0.05 -0.04 1.46 0.53 5bj3D1 LYS 61 HD2 -0.57 -0.06 -0.00 -0.04 1.69 1.02 5bj3D1 LYS 61 HD3 -0.23 0.07 -0.08 -0.04 1.68 1.40 5bj3D1 LYS 61 HE2 -0.50 -0.02 -0.02 -0.04 2.99 2.41 5bj3D1 LYS 61 HE3 -0.43 0.07 -0.03 -0.04 2.99 2.56 5bj3D1 THR 62 H 0.00 0.53 -0.09 -0.55 8.28 8.16 5bj3D1 THR 62 HA 0.03 0.12 0.90 -0.75 4.39 4.69 5bj3D1 THR 62 HB -0.02 -0.02 0.13 -0.04 4.32 4.37 5bj3D1 THR 62 HG23 -0.01 -0.03 -0.27 -0.04 1.22 0.88 5bj3D1 LYS 63 H 0.04 0.07 -0.00 -0.55 8.42 7.97 5bj3D1 LYS 63 HA -0.11 0.17 0.77 -0.75 4.32 4.41 5bj3D1 LYS 63 HB2 0.06 0.06 0.02 -0.04 1.87 1.97 5bj3D1 LYS 63 HB3 0.02 -0.03 0.16 -0.04 1.79 1.90 5bj3D1 LYS 63 HG2 0.01 -0.06 0.06 -0.04 1.46 1.42 5bj3D1 LYS 63 HG3 0.02 0.03 0.05 -0.04 1.46 1.52 5bj3D1 LYS 63 HD2 -0.02 0.00 0.03 -0.04 1.69 1.66 5bj3D1 LYS 63 HD3 -0.05 0.04 -0.15 -0.04 1.68 1.49 5bj3D1 LYS 63 HE2 -0.02 0.03 -0.00 -0.04 2.99 2.96 5bj3D1 LYS 63 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 5bj3D1 TYR 64 H -0.04 0.08 0.13 -0.55 8.29 7.91 5bj3D1 TYR 64 HA 0.04 0.04 0.38 -0.75 4.56 4.27 5bj3D1 TYR 64 HB2 0.03 -0.07 0.07 -0.04 3.06 3.05 5bj3D1 TYR 64 HB3 0.03 0.17 -0.08 -0.04 2.98 3.05 5bj3D1 TYR 64 HD2 0.02 0.00 0.03 -0.04 7.15 7.17 5bj3D1 TYR 64 HE2 0.02 0.01 0.01 -0.04 6.85 6.85 5bj3D1 ALA 65 H 0.19 0.17 0.12 -0.55 8.40 8.33 5bj3D1 ALA 65 HA 0.10 0.12 0.72 -0.75 4.34 4.53 5bj3D1 ALA 65 HB3 0.06 -0.01 0.00 -0.04 1.41 1.42 5bj3D1 PRO 66 HA 0.02 0.16 0.49 -0.51 4.44 4.59 5bj3D1 PRO 66 HB2 0.00 0.05 0.01 -0.04 2.28 2.30 5bj3D1 PRO 66 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 5bj3D1 PRO 66 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 5bj3D1 PRO 66 HG3 0.03 0.06 0.05 -0.04 2.03 2.12 5bj3D1 PRO 66 HD2 0.00 0.01 -0.12 -0.04 3.68 3.53 5bj3D1 PRO 66 HD3 0.05 0.12 0.16 -0.04 3.65 3.94 5bj3D1 PRO 67 HA 0.01 0.36 0.57 -0.51 4.44 4.88 5bj3D1 PRO 67 HB2 0.00 -0.07 0.09 -0.04 2.28 2.26 5bj3D1 PRO 67 HB3 0.00 0.08 0.14 -0.04 2.02 2.20 5bj3D1 PRO 67 HG2 -0.01 -0.01 0.13 -0.04 2.03 2.09 5bj3D1 PRO 67 HG3 -0.02 0.18 0.18 -0.04 2.03 2.32 5bj3D1 PRO 67 HD2 -0.00 0.03 0.22 -0.04 3.68 3.89 5bj3D1 PRO 67 HD3 -0.01 0.11 0.26 -0.04 3.65 3.97 5bj3D1 ALA 68 H 0.00 0.07 -0.18 -0.55 8.40 7.75 5bj3D1 ALA 68 HA 0.01 0.18 0.76 -0.75 4.34 4.53 5bj3D1 ALA 68 HB3 0.00 0.02 0.10 -0.04 1.41 1.50 5bj3D1 GLY 69 H 0.00 0.36 -0.45 -0.55 8.43 7.80 5bj3D1 GLY 69 HA2 -0.02 0.05 0.26 -0.51 4.01 3.79 5bj3D1 GLY 69 HA3 -0.02 0.11 0.83 -0.51 4.01 4.41 5bj3D1 ILE 70 H -0.12 0.11 0.10 -0.55 8.25 7.79 5bj3D1 ILE 70 HA -0.09 0.18 0.52 -0.75 4.18 4.04 5bj3D1 ILE 70 HB -0.33 0.04 0.16 -0.04 1.89 1.72 5bj3D1 ILE 70 HG12 -0.61 0.01 0.03 -0.04 1.49 0.89 5bj3D1 ILE 70 HG13 -0.12 0.02 0.11 -0.04 1.21 1.18 5bj3D1 ILE 70 HG23 -0.69 -0.06 -0.03 -0.04 0.93 0.11 5bj3D1 ILE 70 HD13 0.02 0.03 0.04 -0.04 0.88 0.92 5bj3D1 PRO 71 HA -0.05 0.11 0.41 -0.51 4.44 4.39 5bj3D1 PRO 71 HB2 -0.02 0.03 -0.01 -0.04 2.28 2.24 5bj3D1 PRO 71 HB3 -0.02 0.09 0.12 -0.04 2.02 2.18 5bj3D1 PRO 71 HG2 -0.01 -0.05 0.11 -0.04 2.03 2.03 5bj3D1 PRO 71 HG3 0.01 0.11 0.10 -0.04 2.03 2.21 5bj3D1 PRO 71 HD2 -0.04 0.06 0.30 -0.04 3.68 3.97 5bj3D1 PRO 71 HD3 -0.02 0.26 0.26 -0.04 3.65 4.11 5bj3D1 GLU 72 H -0.16 0.14 -0.26 -0.55 8.60 7.77 5bj3D1 GLU 72 HA -0.07 0.10 0.38 -0.75 4.29 3.95 5bj3D1 GLU 72 HB2 -0.43 -0.02 0.01 -0.04 2.09 1.61 5bj3D1 GLU 72 HB3 -0.12 0.04 -0.02 -0.04 1.99 1.84 5bj3D1 GLU 72 HG2 0.16 0.05 0.00 -0.04 2.34 2.51 5bj3D1 GLU 72 HG3 0.03 0.02 0.01 -0.04 2.34 2.36 5bj3D1 LEU 73 H -0.26 0.26 -0.28 -0.55 8.37 7.55 5bj3D1 LEU 73 HA -0.18 0.05 0.46 -0.75 4.35 3.92 5bj3D1 LEU 73 HB2 -0.28 -0.05 0.10 -0.04 1.64 1.37 5bj3D1 LEU 73 HB3 -0.15 0.09 -0.08 -0.04 1.64 1.45 5bj3D1 LEU 73 HG -0.22 0.08 0.01 -0.04 1.64 1.47 5bj3D1 LEU 73 HD13 -0.08 -0.02 -0.02 -0.04 0.93 0.77 5bj3D1 LEU 73 HD23 -0.19 -0.01 -0.10 -0.04 0.89 0.55 5bj3D1 ARG 74 H -0.10 0.41 -0.18 -0.55 8.46 8.03 5bj3D1 ARG 74 HA -0.04 0.04 0.35 -0.75 4.34 3.93 5bj3D1 ARG 74 HB2 -0.04 0.03 0.03 -0.04 1.90 1.88 5bj3D1 ARG 74 HB3 -0.01 0.13 0.01 -0.04 1.80 1.88 5bj3D1 ARG 74 HG2 -0.02 -0.00 -0.18 -0.04 1.67 1.43 5bj3D1 ARG 74 HG3 -0.05 0.01 -0.30 -0.04 1.67 1.29 5bj3D1 ARG 74 HD2 -0.02 0.03 -0.43 -0.04 3.22 2.76 5bj3D1 ARG 74 HD3 -0.02 -0.10 -0.18 -0.04 3.22 2.88 5bj3D1 GLU 75 H -0.07 0.42 -0.35 -0.55 8.60 8.06 5bj3D1 GLU 75 HA -0.02 0.03 0.44 -0.75 4.29 3.98 5bj3D1 GLU 75 HB2 -0.04 0.17 0.17 -0.04 2.09 2.34 5bj3D1 GLU 75 HB3 -0.04 0.04 -0.00 -0.04 1.99 1.94 5bj3D1 GLU 75 HG2 -0.02 -0.01 -0.00 -0.04 2.34 2.28 5bj3D1 GLU 75 HG3 -0.01 -0.04 0.06 -0.04 2.34 2.31 5bj3D1 ALA 76 H -0.09 0.42 -0.14 -0.55 8.40 8.04 5bj3D1 ALA 76 HA -0.07 0.03 0.40 -0.75 4.34 3.94 5bj3D1 ALA 76 HB3 -0.12 0.03 0.08 -0.04 1.41 1.36 5bj3D1 LEU 77 H -0.12 0.49 -0.38 -0.55 8.37 7.81 5bj3D1 LEU 77 HA -0.35 -0.02 0.37 -0.75 4.35 3.59 5bj3D1 LEU 77 HB2 -0.09 0.14 0.12 -0.04 1.64 1.76 5bj3D1 LEU 77 HB3 0.05 0.04 -0.12 -0.04 1.64 1.57 5bj3D1 LEU 77 HG -0.12 -0.02 -0.10 -0.04 1.64 1.35 5bj3D1 LEU 77 HD13 -0.97 -0.03 -0.12 -0.04 0.93 -0.23 5bj3D1 LEU 77 HD23 -0.11 0.02 -0.21 -0.04 0.89 0.54 5bj3D1 ALA 78 H -0.01 0.46 -0.27 -0.55 8.40 8.04 5bj3D1 ALA 78 HA 0.14 0.02 0.25 -0.75 4.34 4.01 5bj3D1 ALA 78 HB3 0.02 0.07 -0.09 -0.04 1.41 1.38 5bj3D1 GLU 79 H -0.03 0.37 -0.30 -0.55 8.60 8.10 5bj3D1 GLU 79 HA -0.00 0.05 0.43 -0.75 4.29 4.01 5bj3D1 GLU 79 HB2 -0.05 0.13 0.13 -0.04 2.09 2.26 5bj3D1 GLU 79 HB3 -0.03 -0.04 0.01 -0.04 1.99 1.89 5bj3D1 GLU 79 HG2 -0.02 0.17 0.04 -0.04 2.34 2.48 5bj3D1 GLU 79 HG3 -0.02 -0.04 0.00 -0.04 2.34 2.24 5bj3D1 LYS 80 H -0.12 0.50 -0.19 -0.55 8.42 8.05 5bj3D1 LYS 80 HA -0.08 0.01 0.47 -0.75 4.32 3.97 5bj3D1 LYS 80 HB2 -0.20 0.05 0.08 -0.04 1.87 1.76 5bj3D1 LYS 80 HB3 -0.42 0.09 0.16 -0.04 1.79 1.58 5bj3D1 LYS 80 HG2 -0.13 -0.06 -0.06 -0.04 1.46 1.17 5bj3D1 LYS 80 HG3 -0.18 -0.03 -0.06 -0.04 1.46 1.15 5bj3D1 LYS 80 HD2 -0.96 -0.01 -0.12 -0.04 1.69 0.56 5bj3D1 LYS 80 HD3 -0.74 0.05 -0.48 -0.04 1.68 0.47 5bj3D1 LYS 80 HE2 -0.08 -0.03 -0.12 -0.04 2.99 2.72 5bj3D1 LYS 80 HE3 -0.26 -0.04 -0.15 -0.04 2.99 2.49 5bj3D1 PHE 81 H -0.11 0.69 -0.07 -0.55 8.34 8.30 5bj3D1 PHE 81 HA -0.00 -0.02 0.33 -0.75 4.62 4.18 5bj3D1 PHE 81 HB2 -0.02 0.14 0.04 -0.04 3.15 3.27 5bj3D1 PHE 81 HB3 -0.01 -0.05 -0.08 -0.04 3.06 2.88 5bj3D1 PHE 81 HD2 -0.01 0.03 -0.15 -0.04 7.28 7.10 5bj3D1 PHE 81 HE2 0.04 -0.02 -0.22 -0.04 7.38 7.14 5bj3D1 PHE 81 HZ 0.22 -0.03 -0.37 -0.04 7.32 7.09 5bj3D1 ARG 82 H 0.09 0.40 -0.35 -0.55 8.46 8.06 5bj3D1 ARG 82 HA 0.06 0.10 0.56 -0.75 4.34 4.30 5bj3D1 ARG 82 HB2 0.05 0.08 0.19 -0.04 1.90 2.17 5bj3D1 ARG 82 HB3 0.03 0.04 0.22 -0.04 1.80 2.04 5bj3D1 ARG 82 HG2 0.02 -0.05 -0.11 -0.04 1.67 1.49 5bj3D1 ARG 82 HG3 0.02 -0.05 -0.09 -0.04 1.67 1.51 5bj3D1 ARG 82 HD2 0.01 -0.07 -0.04 -0.04 3.22 3.09 5bj3D1 ARG 82 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 5bj3D1 ARG 83 H 0.02 0.67 0.03 -0.55 8.46 8.63 5bj3D1 ARG 83 HA 0.02 0.04 0.46 -0.75 4.34 4.10 5bj3D1 ARG 83 HB2 0.00 -0.02 0.15 -0.04 1.90 1.99 5bj3D1 ARG 83 HB3 0.00 0.04 0.23 -0.04 1.80 2.03 5bj3D1 ARG 83 HG2 0.02 0.02 -0.25 -0.04 1.67 1.41 5bj3D1 ARG 83 HG3 0.01 -0.04 0.02 -0.04 1.67 1.61 5bj3D1 ARG 83 HD2 0.00 -0.05 -0.02 -0.04 3.22 3.11 5bj3D1 ARG 83 HD3 -0.01 -0.01 -0.00 -0.04 3.22 3.16 5bj3D1 GLU 84 H 0.02 0.55 0.09 -0.55 8.60 8.71 5bj3D1 GLU 84 HA 0.05 0.12 0.64 -0.75 4.29 4.34 5bj3D1 GLU 84 HB2 0.03 0.07 0.04 -0.04 2.09 2.18 5bj3D1 GLU 84 HB3 0.07 -0.04 0.04 -0.04 1.99 2.01 5bj3D1 GLU 84 HG2 0.06 -0.01 -0.00 -0.04 2.34 2.35 5bj3D1 GLU 84 HG3 0.02 0.02 0.11 -0.04 2.34 2.44 5bj3D1 ASN 85 H 0.07 0.23 -0.25 -0.55 8.53 8.03 5bj3D1 ASN 85 HA 0.05 0.24 1.01 -0.75 4.76 5.30 5bj3D1 ASN 85 HB2 0.16 0.18 0.11 -0.04 2.88 3.29 5bj3D1 ASN 85 HB3 0.06 -0.11 0.09 -0.04 2.79 2.78 5bj3D1 ASN 85 HD21 0.06 -0.06 -0.18 -0.04 7.03 6.81 5bj3D1 ASN 85 HD22 0.15 0.13 -0.13 -0.04 7.74 7.84 5bj3D1 GLY 86 H 0.04 0.27 -0.20 -0.55 8.43 7.99 5bj3D1 GLY 86 HA2 0.02 0.15 0.34 -0.51 4.01 4.01 5bj3D1 GLY 86 HA3 -0.01 -0.01 0.42 -0.51 4.01 3.90 5bj3D1 LEU 87 H 0.04 0.44 -0.14 -0.55 8.37 8.16 5bj3D1 LEU 87 HA -0.02 0.13 0.58 -0.75 4.35 4.29 5bj3D1 LEU 87 HB2 0.07 0.05 -0.18 -0.04 1.64 1.54 5bj3D1 LEU 87 HB3 -0.03 -0.03 -0.28 -0.04 1.64 1.26 5bj3D1 LEU 87 HG -0.09 0.01 -0.19 -0.04 1.64 1.33 5bj3D1 LEU 87 HD13 -0.08 0.04 -0.35 -0.04 0.93 0.50 5bj3D1 LEU 87 HD23 -0.06 -0.02 -0.10 -0.04 0.89 0.67 5bj3D1 SER 88 H -0.01 0.22 0.04 -0.55 8.46 8.17 5bj3D1 SER 88 HA 0.01 0.12 0.62 -0.75 4.49 4.49 5bj3D1 SER 88 HB2 -0.00 0.00 0.21 -0.04 3.95 4.12 5bj3D1 SER 88 HB3 0.00 -0.03 0.06 -0.04 3.93 3.93 5bj3D1 VAL 89 H 0.02 0.38 0.05 -0.55 8.24 8.14 5bj3D1 VAL 89 HA -0.01 0.18 0.97 -0.75 4.13 4.52 5bj3D1 VAL 89 HB -0.02 0.06 0.01 -0.04 2.12 2.13 5bj3D1 VAL 89 HG13 -0.09 -0.02 -0.29 -0.04 0.97 0.53 5bj3D1 VAL 89 HG23 0.06 0.00 -0.16 -0.04 0.95 0.82 5bj3D1 THR 90 H -0.00 0.12 0.14 -0.55 8.28 7.99 5bj3D1 THR 90 HA 0.01 0.24 0.77 -0.75 4.39 4.66 5bj3D1 THR 90 HB 0.00 0.01 0.14 -0.04 4.32 4.43 5bj3D1 THR 90 HG23 0.00 0.03 -0.06 -0.04 1.22 1.15 5bj3D1 PRO 91 HA 0.01 0.21 0.40 -0.51 4.44 4.55 5bj3D1 PRO 91 HB2 -0.00 0.01 0.01 -0.04 2.28 2.25 5bj3D1 PRO 91 HB3 -0.01 0.01 -0.16 -0.04 2.02 1.82 5bj3D1 PRO 91 HG2 -0.00 0.04 0.06 -0.04 2.03 2.09 5bj3D1 PRO 91 HG3 -0.00 0.09 0.07 -0.04 2.03 2.14 5bj3D1 PRO 91 HD2 0.00 0.08 0.20 -0.04 3.68 3.91 5bj3D1 PRO 91 HD3 0.00 0.19 0.21 -0.04 3.65 4.01 5bj3D1 GLU 92 H 0.00 0.08 -0.24 -0.55 8.60 7.89 5bj3D1 GLU 92 HA -0.00 0.15 0.38 -0.75 4.29 4.06 5bj3D1 GLU 92 HB2 -0.00 -0.03 -0.00 -0.04 2.09 2.01 5bj3D1 GLU 92 HB3 -0.00 0.05 0.10 -0.04 1.99 2.09 5bj3D1 GLU 92 HG2 -0.00 0.03 0.02 -0.04 2.34 2.34 5bj3D1 GLU 92 HG3 -0.00 0.04 0.00 -0.04 2.34 2.34 5bj3D1 GLU 93 H -0.00 0.36 -0.60 -0.55 8.60 7.81 5bj3D1 GLU 93 HA -0.02 0.16 0.76 -0.75 4.29 4.44 5bj3D1 GLU 93 HB2 -0.02 -0.03 0.18 -0.04 2.09 2.17 5bj3D1 GLU 93 HB3 -0.04 0.24 0.29 -0.04 1.99 2.44 5bj3D1 GLU 93 HG2 -0.02 -0.01 0.01 -0.04 2.34 2.28 5bj3D1 GLU 93 HG3 -0.01 -0.15 -0.11 -0.04 2.34 2.03 5bj3D1 THR 94 H 0.01 0.34 -0.34 -0.55 8.28 7.74 5bj3D1 THR 94 HA 0.04 0.25 0.96 -0.75 4.39 4.88 5bj3D1 THR 94 HB 0.03 0.26 0.17 -0.04 4.32 4.74 5bj3D1 THR 94 HG23 0.06 -0.04 -0.11 -0.04 1.22 1.09 5bj3D1 ILE 95 H 0.10 0.37 0.29 -0.55 8.25 8.45 5bj3D1 ILE 95 HA 0.03 0.27 0.70 -0.75 4.18 4.43 5bj3D1 ILE 95 HB 0.01 0.09 -0.21 -0.04 1.89 1.74 5bj3D1 ILE 95 HG12 0.04 0.05 -0.27 -0.04 1.49 1.26 5bj3D1 ILE 95 HG13 0.02 -0.01 0.17 -0.04 1.21 1.35 5bj3D1 ILE 95 HG23 0.03 -0.02 -0.17 -0.04 0.93 0.73 5bj3D1 ILE 95 HD13 0.01 0.02 -0.21 -0.04 0.88 0.66 5bj3D1 VAL 96 H 0.04 0.71 0.19 -0.55 8.24 8.63 5bj3D1 VAL 96 HA 0.15 0.16 1.00 -0.75 4.13 4.69 5bj3D1 VAL 96 HB 0.03 0.00 0.02 -0.04 2.12 2.13 5bj3D1 VAL 96 HG13 0.08 -0.01 -0.02 -0.04 0.97 0.98 5bj3D1 VAL 96 HG23 0.00 0.01 -0.04 -0.04 0.95 0.87 5bj3D1 THR 97 H 0.08 0.53 0.14 -0.55 8.28 8.48 5bj3D1 THR 97 HA 0.05 0.32 0.84 -0.75 4.39 4.84 5bj3D1 THR 97 HB 0.05 -0.08 -0.18 -0.04 4.32 4.07 5bj3D1 THR 97 HG23 0.05 0.04 -0.45 -0.04 1.22 0.82 5bj3D1 VAL 98 H 0.04 0.21 0.01 -0.55 8.24 7.94 5bj3D1 VAL 98 HA 0.05 0.40 0.72 -0.75 4.13 4.54 5bj3D1 VAL 98 HB 0.02 -0.04 0.20 -0.04 2.12 2.26 5bj3D1 VAL 98 HG13 0.03 0.01 0.05 -0.04 0.97 1.01 5bj3D1 VAL 98 HG23 0.04 0.01 0.01 -0.04 0.95 0.97 5bj3D1 GLY 99 H 0.03 0.26 -0.38 -0.55 8.43 7.80 5bj3D1 GLY 99 HA2 -0.00 -0.01 -0.04 -0.51 4.01 3.44 5bj3D1 GLY 99 HA3 0.03 0.17 0.40 -0.51 4.01 4.09 5bj3D1 GLY 100 H -0.05 0.15 0.08 -0.55 8.43 8.06 5bj3D1 GLY 100 HA2 -0.05 0.16 0.50 -0.51 4.01 4.11 5bj3D1 GLY 100 HA3 -0.08 0.08 0.28 -0.51 4.01 3.78 5bj3D1 SER 101 H 0.08 0.05 -0.24 -0.55 8.46 7.81 5bj3D1 SER 101 HA 0.30 0.08 0.32 -0.75 4.49 4.44 5bj3D1 SER 101 HB2 0.18 0.09 -0.03 -0.04 3.95 4.14 5bj3D1 SER 101 HB3 0.31 -0.02 0.04 -0.04 3.93 4.22 5bj3D1 GLN 102 H 0.07 0.31 -0.39 -0.55 8.47 7.91 5bj3D1 GLN 102 HA 0.13 0.09 0.38 -0.75 4.36 4.22 5bj3D1 GLN 102 HB2 0.03 0.16 0.06 -0.04 2.15 2.35 5bj3D1 GLN 102 HB3 0.05 -0.08 -0.15 -0.04 2.02 1.80 5bj3D1 GLN 102 HG2 0.13 -0.03 -0.00 -0.04 2.40 2.46 5bj3D1 GLN 102 HG3 0.04 0.05 0.00 -0.04 2.39 2.44 5bj3D1 GLN 102 HE21 0.04 0.00 -0.02 -0.04 6.97 6.96 5bj3D1 GLN 102 HE22 0.05 0.05 -0.03 -0.04 7.69 7.71 5bj3D1 ALA 103 H 0.06 0.19 -0.56 -0.55 8.40 7.55 5bj3D1 ALA 103 HA 0.03 0.09 0.30 -0.75 4.34 4.01 5bj3D1 ALA 103 HB3 0.01 0.03 -0.04 -0.04 1.41 1.37 5bj3D1 LEU 104 H 0.10 0.39 -0.21 -0.55 8.37 8.10 5bj3D1 LEU 104 HA -0.16 0.06 0.31 -0.75 4.35 3.80 5bj3D1 LEU 104 HB2 0.28 0.10 0.10 -0.04 1.64 2.08 5bj3D1 LEU 104 HB3 0.29 0.01 -0.08 -0.04 1.64 1.82 5bj3D1 LEU 104 HG 0.12 0.02 -0.04 -0.04 1.64 1.70 5bj3D1 LEU 104 HD13 0.54 -0.04 -0.11 -0.04 0.93 1.28 5bj3D1 LEU 104 HD23 0.09 0.00 -0.09 -0.04 0.89 0.86 5bj3D1 PHE 105 H 0.27 0.48 -0.15 -0.55 8.34 8.38 5bj3D1 PHE 105 HA 0.19 0.05 0.32 -0.75 4.62 4.42 5bj3D1 PHE 105 HB2 0.06 -0.00 0.04 -0.04 3.15 3.21 5bj3D1 PHE 105 HB3 0.05 -0.02 0.10 -0.04 3.06 3.15 5bj3D1 PHE 105 HD2 0.02 -0.02 -0.14 -0.04 7.28 7.10 5bj3D1 PHE 105 HE2 -0.07 0.02 -0.09 -0.04 7.38 7.20 5bj3D1 PHE 105 HZ 0.19 0.03 -0.08 -0.04 7.32 7.42 5bj3D1 ASN 106 H 0.19 0.62 -0.18 -0.55 8.53 8.61 5bj3D1 ASN 106 HA 0.01 0.05 0.36 -0.75 4.76 4.42 5bj3D1 ASN 106 HB2 0.04 0.07 0.06 -0.04 2.88 3.01 5bj3D1 ASN 106 HB3 0.02 -0.01 -0.00 -0.04 2.79 2.76 5bj3D1 ASN 106 HD21 0.09 -0.11 -0.10 -0.04 7.03 6.87 5bj3D1 ASN 106 HD22 0.06 0.10 -0.07 -0.04 7.74 7.79 5bj3D1 LEU 107 H -0.11 0.38 -0.44 -0.55 8.37 7.66 5bj3D1 LEU 107 HA -0.17 0.02 0.31 -0.75 4.35 3.76 5bj3D1 LEU 107 HB2 -0.22 0.15 0.05 -0.04 1.64 1.58 5bj3D1 LEU 107 HB3 -0.54 0.11 0.10 -0.04 1.64 1.27 5bj3D1 LEU 107 HG -0.28 -0.01 -0.10 -0.04 1.64 1.21 5bj3D1 LEU 107 HD13 -0.24 -0.03 -0.13 -0.04 0.93 0.49 5bj3D1 LEU 107 HD23 -0.54 -0.01 -0.30 -0.04 0.89 0.01 5bj3D1 PHE 108 H -0.27 0.52 -0.13 -0.55 8.34 7.91 5bj3D1 PHE 108 HA -0.07 0.00 0.35 -0.75 4.62 4.15 5bj3D1 PHE 108 HB2 -0.12 0.10 0.02 -0.04 3.15 3.11 5bj3D1 PHE 108 HB3 -0.07 0.04 -0.06 -0.04 3.06 2.92 5bj3D1 PHE 108 HD2 -0.00 0.00 -0.18 -0.04 7.28 7.06 5bj3D1 PHE 108 HE2 0.05 -0.06 -0.14 -0.04 7.38 7.18 5bj3D1 PHE 108 HZ -0.06 -0.07 -0.11 -0.04 7.32 7.04 5bj3D1 GLN 109 H -0.13 0.38 -0.33 -0.55 8.47 7.85 5bj3D1 GLN 109 HA -0.08 0.10 0.48 -0.75 4.36 4.11 5bj3D1 GLN 109 HB2 -0.15 0.05 0.09 -0.04 2.15 2.10 5bj3D1 GLN 109 HB3 -0.09 -0.04 0.02 -0.04 2.02 1.88 5bj3D1 GLN 109 HG2 -0.72 0.11 -0.00 -0.04 2.40 1.75 5bj3D1 GLN 109 HG3 -0.56 -0.11 -0.08 -0.04 2.39 1.60 5bj3D1 GLN 109 HE21 0.02 0.10 -0.20 -0.04 6.97 6.86 5bj3D1 GLN 109 HE22 -0.26 -0.03 -0.17 -0.04 7.69 7.19 5bj3D1 ALA 110 H -0.07 0.30 -0.41 -0.55 8.40 7.67 5bj3D1 ALA 110 HA -0.03 0.10 0.62 -0.75 4.34 4.28 5bj3D1 ALA 110 HB3 -0.06 -0.03 -0.01 -0.04 1.41 1.27 5bj3D1 ILE 111 H -0.02 0.22 -0.15 -0.55 8.25 7.75 5bj3D1 ILE 111 HA 0.01 0.22 1.06 -0.75 4.18 4.72 5bj3D1 ILE 111 HB 0.05 -0.02 0.07 -0.04 1.89 1.96 5bj3D1 ILE 111 HG12 -0.05 0.20 -0.09 -0.04 1.49 1.50 5bj3D1 ILE 111 HG13 0.10 0.06 -0.29 -0.04 1.21 1.03 5bj3D1 ILE 111 HG23 -0.34 -0.01 -0.15 -0.04 0.93 0.39 5bj3D1 ILE 111 HD13 0.00 -0.03 -0.16 -0.04 0.88 0.65 5bj3D1 LEU 112 H 0.03 0.39 -0.02 -0.55 8.37 8.22 5bj3D1 LEU 112 HA 0.04 0.12 1.04 -0.75 4.35 4.80 5bj3D1 LEU 112 HB2 0.02 0.18 0.09 -0.04 1.64 1.90 5bj3D1 LEU 112 HB3 -0.00 0.02 -0.16 -0.04 1.64 1.46 5bj3D1 LEU 112 HG 0.19 -0.08 -0.06 -0.04 1.64 1.66 5bj3D1 LEU 112 HD13 -0.10 -0.03 -0.08 -0.04 0.93 0.68 5bj3D1 LEU 112 HD23 0.07 0.01 -0.20 -0.04 0.89 0.73 5bj3D1 ASP 113 H 0.01 0.13 0.17 -0.55 8.40 8.16 5bj3D1 ASP 113 HA -0.01 0.19 0.76 -0.75 4.63 4.81 5bj3D1 ASP 113 HB2 0.01 -0.05 0.07 -0.04 2.71 2.69 5bj3D1 ASP 113 HB3 -0.00 0.05 0.04 -0.04 2.70 2.74 5bj3D1 PRO 114 HA -0.03 0.28 0.51 -0.51 4.44 4.70 5bj3D1 PRO 114 HB2 -0.03 -0.03 0.07 -0.04 2.28 2.26 5bj3D1 PRO 114 HB3 -0.04 0.02 0.17 -0.04 2.02 2.13 5bj3D1 PRO 114 HG2 -0.02 -0.02 0.14 -0.04 2.03 2.09 5bj3D1 PRO 114 HG3 -0.03 -0.01 0.11 -0.04 2.03 2.06 5bj3D1 PRO 114 HD2 -0.02 0.04 0.25 -0.04 3.68 3.90 5bj3D1 PRO 114 HD3 -0.03 0.22 0.18 -0.04 3.65 3.98 5bj3D1 GLY 115 H -0.03 0.64 0.29 -0.55 8.43 8.78 5bj3D1 GLY 115 HA2 -0.02 -0.07 0.34 -0.51 4.01 3.75 5bj3D1 GLY 115 HA3 -0.02 0.13 0.80 -0.51 4.01 4.41 5bj3D1 ASP 116 H -0.01 0.52 -0.13 -0.55 8.40 8.23 5bj3D1 ASP 116 HA -0.01 0.10 0.53 -0.75 4.63 4.50 5bj3D1 ASP 116 HB2 -0.00 -0.00 0.16 -0.04 2.71 2.82 5bj3D1 ASP 116 HB3 0.01 0.02 0.09 -0.04 2.70 2.78 5bj3D1 GLU 117 H -0.03 0.60 0.30 -0.55 8.60 8.92 5bj3D1 GLU 117 HA -0.06 0.23 0.97 -0.75 4.29 4.67 5bj3D1 GLU 117 HB2 -0.07 -0.10 -0.12 -0.04 2.09 1.76 5bj3D1 GLU 117 HB3 -0.07 0.00 -0.01 -0.04 1.99 1.88 5bj3D1 GLU 117 HG2 -0.04 0.02 -0.07 -0.04 2.34 2.20 5bj3D1 GLU 117 HG3 -0.03 0.10 -0.01 -0.04 2.34 2.36 5bj3D1 VAL 118 H -0.09 0.63 0.33 -0.55 8.24 8.57 5bj3D1 VAL 118 HA -0.08 0.23 1.00 -0.75 4.13 4.52 5bj3D1 VAL 118 HB -0.16 -0.06 -0.01 -0.04 2.12 1.85 5bj3D1 VAL 118 HG13 -0.07 -0.01 -0.27 -0.04 0.97 0.58 5bj3D1 VAL 118 HG23 -0.11 0.01 -0.27 -0.04 0.95 0.54 5bj3D1 ILE 119 H -0.12 0.57 0.37 -0.55 8.25 8.51 5bj3D1 ILE 119 HA -0.06 0.37 0.90 -0.75 4.18 4.65 5bj3D1 ILE 119 HB -0.09 -0.10 0.23 -0.04 1.89 1.89 5bj3D1 ILE 119 HG12 -0.09 0.07 -0.06 -0.04 1.49 1.37 5bj3D1 ILE 119 HG13 -0.18 -0.05 -0.02 -0.04 1.21 0.92 5bj3D1 ILE 119 HG23 -0.01 -0.00 -0.10 -0.04 0.93 0.78 5bj3D1 ILE 119 HD13 -0.21 0.00 -0.13 -0.04 0.88 0.49 5bj3D1 VAL 120 H -0.00 0.60 0.31 -0.55 8.24 8.61 5bj3D1 VAL 120 HA 0.02 0.12 0.92 -0.75 4.13 4.44 5bj3D1 VAL 120 HB -0.06 -0.03 -0.04 -0.04 2.12 1.94 5bj3D1 VAL 120 HG13 -0.02 0.00 -0.20 -0.04 0.97 0.70 5bj3D1 VAL 120 HG23 -0.13 0.02 -0.30 -0.04 0.95 0.49 5bj3D1 LEU 121 H 0.15 0.22 0.14 -0.55 8.37 8.33 5bj3D1 LEU 121 HA 0.14 0.31 0.82 -0.75 4.35 4.87 5bj3D1 LEU 121 HB2 0.20 -0.04 0.16 -0.04 1.64 1.92 5bj3D1 LEU 121 HB3 0.13 0.05 -0.03 -0.04 1.64 1.76 5bj3D1 LEU 121 HG 0.11 0.07 0.03 -0.04 1.64 1.82 5bj3D1 LEU 121 HD13 0.14 -0.04 0.01 -0.04 0.93 1.00 5bj3D1 LEU 121 HD23 0.06 -0.01 -0.13 -0.04 0.89 0.77 5bj3D1 SER 122 H 0.16 0.48 0.22 -0.55 8.46 8.77 5bj3D1 SER 122 HA 0.01 0.04 0.41 -0.75 4.49 4.19 5bj3D1 SER 122 HB2 -0.20 0.11 0.08 -0.04 3.95 3.90 5bj3D1 SER 122 HB3 0.10 -0.03 -0.05 -0.04 3.93 3.91 5bj3D1 PRO 123 HA -0.34 0.26 0.39 -0.51 4.44 4.24 5bj3D1 PRO 123 HB2 -0.30 -0.08 -0.04 -0.04 2.28 1.82 5bj3D1 PRO 123 HB3 -0.26 -0.01 -0.08 -0.04 2.02 1.63 5bj3D1 PRO 123 HG2 -0.54 -0.03 -0.00 -0.04 2.03 1.42 5bj3D1 PRO 123 HG3 -0.18 0.06 -0.04 -0.04 2.03 1.83 5bj3D1 PRO 123 HD2 -0.22 0.01 0.21 -0.04 3.68 3.64 5bj3D1 PRO 123 HD3 0.10 0.21 0.33 -0.04 3.65 4.25 5bj3D1 TYR 124 H -0.59 0.53 0.28 -0.55 8.29 7.96 5bj3D1 TYR 124 HA 0.22 0.24 1.07 -0.75 4.56 5.34 5bj3D1 TYR 124 HB2 0.39 -0.09 0.04 -0.04 3.06 3.37 5bj3D1 TYR 124 HB3 0.23 0.25 -0.11 -0.04 2.98 3.32 5bj3D1 TYR 124 HD2 0.07 -0.00 -0.56 -0.04 7.15 6.62 5bj3D1 TYR 124 HE2 -0.00 0.06 -0.12 -0.04 6.85 6.74 5bj3D1 TRP 125 H 0.45 0.12 0.20 -0.55 7.97 8.19 5bj3D1 TRP 125 HA 0.17 0.05 0.47 -0.75 4.62 4.55 5bj3D1 TRP 125 HB2 -0.15 0.13 0.15 -0.04 3.23 3.32 5bj3D1 TRP 125 HB3 -1.07 -0.06 0.17 -0.04 3.23 2.23 5bj3D1 TRP 125 HD1 0.08 0.06 0.01 -0.04 7.22 7.32 5bj3D1 TRP 125 HE1 -0.00 0.06 -0.02 -0.04 10.20 10.20 5bj3D1 TRP 125 HE3 -1.05 0.04 -0.04 -0.04 7.59 6.49 5bj3D1 TRP 125 HZ2 -0.02 0.04 -0.04 -0.04 7.44 7.38 5bj3D1 TRP 125 HZ3 0.07 0.05 -0.10 -0.04 7.13 7.10 5bj3D1 TRP 125 HH2 -0.00 -0.05 -0.06 -0.04 7.19 7.04 5bj3D1 VAL 126 H -0.26 0.13 0.13 -0.55 8.24 7.69 5bj3D1 VAL 126 HA -0.23 0.27 0.30 -0.75 4.13 3.72 5bj3D1 VAL 126 HB -0.59 -0.08 0.05 -0.04 2.12 1.45 5bj3D1 VAL 126 HG13 -0.33 0.02 -0.08 -0.04 0.97 0.54 5bj3D1 VAL 126 HG23 -0.96 0.01 -0.06 -0.04 0.95 -0.10 5bj3D1 SER 127 H -1.58 0.00 -0.34 -0.55 8.46 5.99 5bj3D1 SER 127 HA -0.48 0.11 0.39 -0.75 4.49 3.76 5bj3D1 SER 127 HB2 -2.27 -0.02 -0.03 -0.04 3.95 1.59 5bj3D1 SER 127 HB3 -0.59 0.02 -0.00 -0.04 3.93 3.31 5bj3D1 TYR 128 H -0.43 0.42 -0.16 -0.55 8.29 7.57 5bj3D1 TYR 128 HA 0.04 -0.01 0.29 -0.75 4.56 4.13 5bj3D1 TYR 128 HB2 -0.13 0.14 0.07 -0.04 3.06 3.09 5bj3D1 TYR 128 HB3 -0.05 0.00 -0.08 -0.04 2.98 2.82 5bj3D1 TYR 128 HD2 0.29 0.02 -0.01 -0.04 7.15 7.42 5bj3D1 TYR 128 HE2 0.38 -0.00 0.01 -0.04 6.85 7.19 5bj3D1 PRO 129 HA -0.19 0.05 0.43 -0.51 4.44 4.22 5bj3D1 PRO 129 HB2 -0.14 0.05 -0.03 -0.04 2.28 2.12 5bj3D1 PRO 129 HB3 -0.29 0.01 0.03 -0.04 2.02 1.72 5bj3D1 PRO 129 HG2 -0.18 0.12 0.05 -0.04 2.03 1.99 5bj3D1 PRO 129 HG3 -0.35 0.06 -0.01 -0.04 2.03 1.69 5bj3D1 PRO 129 HD2 -0.22 0.19 -0.13 -0.04 3.68 3.48 5bj3D1 PRO 129 HD3 -0.55 0.07 -0.01 -0.04 3.65 3.12 5bj3D1 GLU 130 H -0.15 0.24 -0.35 -0.55 8.60 7.80 5bj3D1 GLU 130 HA -0.05 0.05 0.36 -0.75 4.29 3.90 5bj3D1 GLU 130 HB2 -0.15 0.10 0.15 -0.04 2.09 2.14 5bj3D1 GLU 130 HB3 -0.09 -0.01 -0.03 -0.04 1.99 1.82 5bj3D1 GLU 130 HG2 -0.16 0.13 0.06 -0.04 2.34 2.33 5bj3D1 GLU 130 HG3 -0.17 -0.04 -0.01 -0.04 2.34 2.09 5bj3D1 MET 131 H -0.04 0.57 -0.05 -0.55 8.47 8.40 5bj3D1 MET 131 HA 0.14 0.02 0.36 -0.75 4.52 4.29 5bj3D1 MET 131 HB2 0.15 0.10 0.02 -0.04 2.15 2.38 5bj3D1 MET 131 HB3 0.34 -0.01 -0.10 -0.04 2.03 2.22 5bj3D1 MET 131 HG2 0.27 -0.03 -0.04 -0.04 2.63 2.79 5bj3D1 MET 131 HG3 0.04 0.10 0.02 -0.04 2.56 2.69 5bj3D1 MET 131 HE3 0.14 -0.01 -0.05 -0.04 2.10 2.14 5bj3D1 VAL 132 H -0.22 0.45 -0.26 -0.55 8.24 7.65 5bj3D1 VAL 132 HA -0.51 0.05 0.35 -0.75 4.13 3.27 5bj3D1 VAL 132 HB -0.25 0.05 0.05 -0.04 2.12 1.93 5bj3D1 VAL 132 HG13 -0.23 0.02 -0.39 -0.04 0.97 0.33 5bj3D1 VAL 132 HG23 -0.76 0.04 -0.10 -0.04 0.95 0.09 5bj3D1 ARG 133 H -0.08 0.58 -0.09 -0.55 8.46 8.32 5bj3D1 ARG 133 HA -0.06 0.22 0.36 -0.75 4.34 4.12 5bj3D1 ARG 133 HB2 0.00 0.07 0.11 -0.04 1.90 2.04 5bj3D1 ARG 133 HB3 -0.01 -0.03 0.00 -0.04 1.80 1.72 5bj3D1 ARG 133 HG2 -0.05 0.05 0.05 -0.04 1.67 1.68 5bj3D1 ARG 133 HG3 -0.07 0.06 0.08 -0.04 1.67 1.69 5bj3D1 ARG 133 HD2 -0.03 -0.00 -0.03 -0.04 3.22 3.12 5bj3D1 ARG 133 HD3 -0.02 0.01 0.00 -0.04 3.22 3.17 5bj3D1 PHE 134 H 0.15 0.45 -0.27 -0.55 8.34 8.12 5bj3D1 PHE 134 HA -0.00 0.01 0.36 -0.75 4.62 4.23 5bj3D1 PHE 134 HB2 0.04 0.13 0.09 -0.04 3.15 3.38 5bj3D1 PHE 134 HB3 0.05 0.07 -0.01 -0.04 3.06 3.13 5bj3D1 PHE 134 HD2 0.10 0.08 -0.10 -0.04 7.28 7.32 5bj3D1 PHE 134 HE2 0.14 -0.03 -0.14 -0.04 7.38 7.32 5bj3D1 PHE 134 HZ 0.07 -0.05 -0.06 -0.04 7.32 7.24 5bj3D1 ALA 135 H 0.01 0.35 -0.53 -0.55 8.40 7.68 5bj3D1 ALA 135 HA -0.07 0.09 0.65 -0.75 4.34 4.26 5bj3D1 ALA 135 HB3 -0.03 0.03 -0.04 -0.04 1.41 1.32 5bj3D1 GLY 136 H -0.06 0.44 -0.38 -0.55 8.43 7.88 5bj3D1 GLY 136 HA2 -0.06 0.01 0.29 -0.51 4.01 3.73 5bj3D1 GLY 136 HA3 -0.06 0.07 0.61 -0.51 4.01 4.12 5bj3D1 GLY 137 H -0.07 0.36 -0.13 -0.55 8.43 8.03 5bj3D1 GLY 137 HA2 -0.05 0.16 0.49 -0.51 4.01 4.10 5bj3D1 GLY 137 HA3 -0.09 -0.02 0.15 -0.51 4.01 3.54 5bj3D1 VAL 138 H -0.06 0.76 0.22 -0.55 8.24 8.61 5bj3D1 VAL 138 HA -0.05 0.11 0.81 -0.75 4.13 4.24 5bj3D1 VAL 138 HB -0.04 -0.01 -0.01 -0.04 2.12 2.01 5bj3D1 VAL 138 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.73 5bj3D1 VAL 138 HG23 -0.03 0.00 -0.13 -0.04 0.95 0.75 5bj3D1 VAL 139 H -0.06 0.16 0.09 -0.55 8.24 7.88 5bj3D1 VAL 139 HA -0.10 0.19 0.70 -0.75 4.13 4.16 5bj3D1 VAL 139 HB -0.06 -0.01 0.14 -0.04 2.12 2.14 5bj3D1 VAL 139 HG13 -0.13 -0.02 -0.18 -0.04 0.97 0.61 5bj3D1 VAL 139 HG23 -0.13 0.00 -0.02 -0.04 0.95 0.76 5bj3D1 VAL 140 H -0.06 0.76 0.31 -0.55 8.24 8.69 5bj3D1 VAL 140 HA -0.01 0.13 0.86 -0.75 4.13 4.34 5bj3D1 VAL 140 HB -0.06 -0.04 0.05 -0.04 2.12 2.03 5bj3D1 VAL 140 HG13 -0.03 0.03 -0.09 -0.04 0.97 0.84 5bj3D1 VAL 140 HG23 -0.05 0.02 -0.14 -0.04 0.95 0.75 5bj3D1 GLU 141 H 0.03 0.19 0.06 -0.55 8.60 8.33 5bj3D1 GLU 141 HA 0.08 0.22 0.84 -0.75 4.29 4.67 5bj3D1 GLU 141 HB2 0.16 -0.02 -0.00 -0.04 2.09 2.19 5bj3D1 GLU 141 HB3 0.11 -0.01 0.12 -0.04 1.99 2.17 5bj3D1 GLU 141 HG2 0.14 -0.05 -0.47 -0.04 2.34 1.92 5bj3D1 GLU 141 HG3 0.29 0.04 -0.11 -0.04 2.34 2.53 5bj3D1 VAL 142 H 0.09 0.70 0.36 -0.55 8.24 8.83 5bj3D1 VAL 142 HA 0.05 0.13 0.87 -0.75 4.13 4.42 5bj3D1 VAL 142 HB 0.05 -0.03 0.02 -0.04 2.12 2.12 5bj3D1 VAL 142 HG13 0.03 -0.00 -0.23 -0.04 0.97 0.73 5bj3D1 VAL 142 HG23 0.01 0.02 -0.15 -0.04 0.95 0.80 5bj3D1 GLU 143 H 0.06 0.14 0.11 -0.55 8.60 8.35 5bj3D1 GLU 143 HA 0.08 0.11 0.62 -0.75 4.29 4.35 5bj3D1 GLU 143 HB2 0.07 0.01 0.07 -0.04 2.09 2.20 5bj3D1 GLU 143 HB3 0.05 -0.05 0.02 -0.04 1.99 1.97 5bj3D1 GLU 143 HG2 0.07 0.06 -0.21 -0.04 2.34 2.21 5bj3D1 GLU 143 HG3 0.08 0.05 0.02 -0.04 2.34 2.45 5bj3D1 THR 144 H 0.10 0.48 0.26 -0.55 8.28 8.57 5bj3D1 THR 144 HA 0.05 0.01 0.66 -0.75 4.39 4.36 5bj3D1 THR 144 HB 0.14 0.60 0.12 -0.04 4.32 5.14 5bj3D1 THR 144 HG23 0.39 -0.05 -0.22 -0.04 1.22 1.31 5bj3D1 LEU 145 H -0.01 0.16 0.05 -0.55 8.37 8.03 5bj3D1 LEU 145 HA -0.07 0.33 0.93 -0.75 4.35 4.79 5bj3D1 LEU 145 HB2 -0.08 -0.04 0.05 -0.04 1.64 1.53 5bj3D1 LEU 145 HB3 -0.09 -0.04 0.01 -0.04 1.64 1.48 5bj3D1 LEU 145 HG -0.01 0.03 -0.12 -0.04 1.64 1.50 5bj3D1 LEU 145 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.84 5bj3D1 LEU 145 HD23 0.01 0.04 -0.17 -0.04 0.89 0.72 5bj3D1 PRO 146 HA -1.57 0.12 0.34 -0.51 4.44 2.83 5bj3D1 PRO 146 HB2 -0.17 0.00 0.07 -0.04 2.28 2.14 5bj3D1 PRO 146 HB3 -0.26 0.07 0.05 -0.04 2.02 1.84 5bj3D1 PRO 146 HG2 0.01 0.08 0.08 -0.04 2.03 2.15 5bj3D1 PRO 146 HG3 -0.25 0.11 0.07 -0.04 2.03 1.92 5bj3D1 PRO 146 HD2 -0.12 0.06 0.21 -0.04 3.68 3.78 5bj3D1 PRO 146 HD3 -0.10 0.29 0.30 -0.04 3.65 4.10 5bj3D1 GLU 147 H -0.17 0.16 -0.07 -0.55 8.60 7.97 5bj3D1 GLU 147 HA -0.09 0.13 0.43 -0.75 4.29 4.01 5bj3D1 GLU 147 HB2 -0.05 0.05 0.06 -0.04 2.09 2.11 5bj3D1 GLU 147 HB3 -0.05 0.03 0.09 -0.04 1.99 2.02 5bj3D1 GLU 147 HG2 -0.08 -0.05 -0.12 -0.04 2.34 2.06 5bj3D1 GLU 147 HG3 -0.04 0.05 -0.04 -0.04 2.34 2.26 5bj3D1 GLU 148 H -0.17 0.19 -0.71 -0.55 8.60 7.37 5bj3D1 GLU 148 HA -0.05 0.20 0.80 -0.75 4.29 4.49 5bj3D1 GLU 148 HB2 -0.08 -0.00 0.12 -0.04 2.09 2.09 5bj3D1 GLU 148 HB3 -0.05 0.06 0.19 -0.04 1.99 2.16 5bj3D1 GLU 148 HG2 -0.04 0.08 -0.09 -0.04 2.34 2.24 5bj3D1 GLU 148 HG3 -0.06 -0.11 -0.13 -0.04 2.34 2.00 5bj3D1 GLY 149 H -0.16 0.46 -0.33 -0.55 8.43 7.86 5bj3D1 GLY 149 HA2 -0.04 0.07 0.32 -0.51 4.01 3.85 5bj3D1 GLY 149 HA3 0.01 0.05 0.40 -0.51 4.01 3.96 5bj3D1 PHE 150 H -0.22 0.44 -0.32 -0.55 8.34 7.68 5bj3D1 PHE 150 HA -0.00 -0.03 -0.04 -0.75 4.62 3.79 5bj3D1 PHE 150 HB2 0.04 0.23 -0.13 -0.04 3.15 3.26 5bj3D1 PHE 150 HB3 0.06 -0.05 0.11 -0.04 3.06 3.14 5bj3D1 PHE 150 HD2 -0.02 0.09 -0.22 -0.04 7.28 7.09 5bj3D1 PHE 150 HE2 -0.11 0.05 -0.02 -0.04 7.38 7.27 5bj3D1 PHE 150 HZ -0.39 -0.00 -0.05 -0.04 7.32 6.84 5bj3D1 VAL 151 H 0.02 0.34 -0.36 -0.55 8.24 7.69 5bj3D1 VAL 151 HA -0.24 0.12 0.69 -0.75 4.13 3.95 5bj3D1 VAL 151 HB -0.03 0.07 0.11 -0.04 2.12 2.23 5bj3D1 VAL 151 HG13 -0.15 0.01 -0.01 -0.04 0.97 0.77 5bj3D1 VAL 151 HG23 0.11 0.00 -0.09 -0.04 0.95 0.93 5bj3D1 PRO 152 HA -0.07 0.05 0.43 -0.51 4.44 4.35 5bj3D1 PRO 152 HB2 -0.08 -0.01 -0.16 -0.04 2.28 1.99 5bj3D1 PRO 152 HB3 -0.09 0.09 -0.01 -0.04 2.02 1.97 5bj3D1 PRO 152 HG2 -0.33 -0.04 -0.01 -0.04 2.03 1.61 5bj3D1 PRO 152 HG3 -0.39 0.04 -0.01 -0.04 2.03 1.62 5bj3D1 PRO 152 HD2 -1.33 0.03 0.19 -0.04 3.68 2.53 5bj3D1 PRO 152 HD3 -0.78 0.24 0.10 -0.04 3.65 3.18 5bj3D1 ASP 153 H -0.03 0.21 0.13 -0.55 8.40 8.17 5bj3D1 ASP 153 HA -0.03 0.22 0.78 -0.75 4.63 4.85 5bj3D1 ASP 153 HB2 -0.02 0.12 0.12 -0.04 2.71 2.89 5bj3D1 ASP 153 HB3 -0.01 -0.06 0.25 -0.04 2.70 2.84 5bj3D1 PRO 154 HA 0.01 0.08 0.31 -0.51 4.44 4.33 5bj3D1 PRO 154 HB2 0.01 0.03 -0.01 -0.04 2.28 2.26 5bj3D1 PRO 154 HB3 0.02 0.08 -0.03 -0.04 2.02 2.05 5bj3D1 PRO 154 HG2 -0.01 0.05 0.06 -0.04 2.03 2.09 5bj3D1 PRO 154 HG3 -0.01 0.08 0.01 -0.04 2.03 2.07 5bj3D1 PRO 154 HD2 -0.02 0.07 0.19 -0.04 3.68 3.89 5bj3D1 PRO 154 HD3 -0.03 0.43 0.20 -0.04 3.65 4.20 5bj3D1 GLU 155 H 0.00 0.09 -0.37 -0.55 8.60 7.77 5bj3D1 GLU 155 HA 0.01 0.13 0.42 -0.75 4.29 4.10 5bj3D1 GLU 155 HB2 0.00 -0.01 0.06 -0.04 2.09 2.10 5bj3D1 GLU 155 HB3 0.00 0.00 -0.01 -0.04 1.99 1.95 5bj3D1 GLU 155 HG2 0.00 0.01 -0.02 -0.04 2.34 2.30 5bj3D1 GLU 155 HG3 0.01 0.03 -0.07 -0.04 2.34 2.26 5bj3D1 ARG 156 H 0.00 0.17 -0.11 -0.55 8.46 7.98 5bj3D1 ARG 156 HA 0.01 0.07 0.44 -0.75 4.34 4.10 5bj3D1 ARG 156 HB2 0.01 0.09 0.16 -0.04 1.90 2.12 5bj3D1 ARG 156 HB3 0.01 0.02 0.03 -0.04 1.80 1.82 5bj3D1 ARG 156 HG2 0.01 0.01 0.05 -0.04 1.67 1.69 5bj3D1 ARG 156 HG3 0.00 -0.09 0.09 -0.04 1.67 1.63 5bj3D1 ARG 156 HD2 0.01 0.03 0.09 -0.04 3.22 3.30 5bj3D1 ARG 156 HD3 0.01 0.03 0.04 -0.04 3.22 3.27 5bj3D1 VAL 157 H 0.01 0.30 -0.24 -0.55 8.24 7.77 5bj3D1 VAL 157 HA 0.01 0.05 0.35 -0.75 4.13 3.78 5bj3D1 VAL 157 HB 0.04 0.10 0.04 -0.04 2.12 2.26 5bj3D1 VAL 157 HG13 0.06 0.00 -0.14 -0.04 0.97 0.85 5bj3D1 VAL 157 HG23 0.02 0.02 -0.12 -0.04 0.95 0.83 5bj3D1 ARG 158 H 0.02 0.43 -0.23 -0.55 8.46 8.12 5bj3D1 ARG 158 HA -0.02 0.02 0.32 -0.75 4.34 3.91 5bj3D1 ARG 158 HB2 0.04 -0.01 0.11 -0.04 1.90 1.99 5bj3D1 ARG 158 HB3 0.02 0.12 0.18 -0.04 1.80 2.07 5bj3D1 ARG 158 HG2 0.01 0.04 -0.22 -0.04 1.67 1.46 5bj3D1 ARG 158 HG3 0.05 -0.00 0.03 -0.04 1.67 1.70 5bj3D1 ARG 158 HD2 0.04 -0.04 -0.01 -0.04 3.22 3.16 5bj3D1 ARG 158 HD3 0.05 -0.01 -0.04 -0.04 3.22 3.18 5bj3D1 ARG 159 H -0.00 0.29 -0.37 -0.55 8.46 7.83 5bj3D1 ARG 159 HA -0.01 0.06 0.43 -0.75 4.34 4.06 5bj3D1 ARG 159 HB2 -0.00 0.12 0.08 -0.04 1.90 2.06 5bj3D1 ARG 159 HB3 -0.00 -0.05 0.07 -0.04 1.80 1.77 5bj3D1 ARG 159 HG2 0.00 -0.05 0.02 -0.04 1.67 1.61 5bj3D1 ARG 159 HG3 0.00 0.28 0.11 -0.04 1.67 2.03 5bj3D1 ARG 159 HD2 0.00 0.00 0.02 -0.04 3.22 3.20 5bj3D1 ARG 159 HD3 0.00 -0.03 0.00 -0.04 3.22 3.16 5bj3D1 ALA 160 H -0.02 0.32 -0.32 -0.55 8.40 7.84 5bj3D1 ALA 160 HA -0.03 0.09 0.58 -0.75 4.34 4.23 5bj3D1 ALA 160 HB3 -0.03 -0.01 0.02 -0.04 1.41 1.35 5bj3D1 ILE 161 H -0.08 0.28 -0.37 -0.55 8.25 7.53 5bj3D1 ILE 161 HA -0.14 -0.04 0.47 -0.75 4.18 3.72 5bj3D1 ILE 161 HB -0.24 0.12 0.10 -0.04 1.89 1.82 5bj3D1 ILE 161 HG12 -0.13 -0.06 -0.08 -0.04 1.49 1.19 5bj3D1 ILE 161 HG13 -0.08 0.16 0.01 -0.04 1.21 1.27 5bj3D1 ILE 161 HG23 -0.20 -0.01 -0.11 -0.04 0.93 0.57 5bj3D1 ILE 161 HD13 -0.06 -0.02 -0.07 -0.04 0.88 0.68 5bj3D1 THR 162 H -0.08 0.13 0.26 -0.55 8.28 8.04 5bj3D1 THR 162 HA -0.02 0.23 0.75 -0.75 4.39 4.59 5bj3D1 THR 162 HB -0.01 0.02 0.16 -0.04 4.32 4.45 5bj3D1 THR 162 HG23 -0.04 0.08 -0.20 -0.04 1.22 1.02 5bj3D1 PRO 163 HA 0.05 0.19 0.49 -0.51 4.44 4.66 5bj3D1 PRO 163 HB2 0.01 0.01 0.02 -0.04 2.28 2.28 5bj3D1 PRO 163 HB3 0.03 0.04 0.14 -0.04 2.02 2.19 5bj3D1 PRO 163 HG2 0.02 0.01 0.08 -0.04 2.03 2.10 5bj3D1 PRO 163 HG3 0.03 0.06 0.07 -0.04 2.03 2.15 5bj3D1 PRO 163 HD2 0.00 0.08 0.20 -0.04 3.68 3.93 5bj3D1 PRO 163 HD3 0.01 0.16 0.22 -0.04 3.65 3.99 5bj3D1 ARG 164 H -0.01 -0.02 -0.45 -0.55 8.46 7.43 5bj3D1 ARG 164 HA 0.00 0.24 0.76 -0.75 4.34 4.59 5bj3D1 ARG 164 HB2 -0.02 -0.03 0.03 -0.04 1.90 1.84 5bj3D1 ARG 164 HB3 -0.01 0.04 0.14 -0.04 1.80 1.92 5bj3D1 ARG 164 HG2 -0.00 0.00 -0.19 -0.04 1.67 1.44 5bj3D1 ARG 164 HG3 -0.01 -0.04 -0.02 -0.04 1.67 1.57 5bj3D1 ARG 164 HD2 -0.00 -0.05 -0.04 -0.04 3.22 3.09 5bj3D1 ARG 164 HD3 -0.01 0.09 -0.01 -0.04 3.22 3.24 5bj3D1 THR 165 H -0.03 0.33 -0.18 -0.55 8.28 7.84 5bj3D1 THR 165 HA -0.11 -0.01 0.49 -0.75 4.39 4.00 5bj3D1 THR 165 HB -0.13 0.17 0.13 -0.04 4.32 4.45 5bj3D1 THR 165 HG23 -0.70 -0.02 -0.18 -0.04 1.22 0.28 5bj3D1 LYS 166 H -0.05 0.66 0.51 -0.55 8.42 8.98 5bj3D1 LYS 166 HA 0.10 0.22 0.94 -0.75 4.32 4.83 5bj3D1 LYS 166 HB2 0.04 0.03 0.18 -0.04 1.87 2.07 5bj3D1 LYS 166 HB3 0.12 -0.07 -0.05 -0.04 1.79 1.75 5bj3D1 LYS 166 HG2 0.07 0.04 0.05 -0.04 1.46 1.58 5bj3D1 LYS 166 HG3 0.07 -0.03 0.10 -0.04 1.46 1.56 5bj3D1 LYS 166 HD2 0.22 0.01 0.05 -0.04 1.69 1.92 5bj3D1 LYS 166 HD3 0.22 -0.06 0.20 -0.04 1.68 2.00 5bj3D1 LYS 166 HE2 0.21 -0.08 0.09 -0.04 2.99 3.17 5bj3D1 LYS 166 HE3 0.10 -0.01 0.08 -0.04 2.99 3.12 5bj3D1 ALA 167 H -0.07 0.27 0.36 -0.55 8.40 8.41 5bj3D1 ALA 167 HA 0.24 0.32 0.68 -0.75 4.34 4.82 5bj3D1 ALA 167 HB3 0.21 -0.00 -0.09 -0.04 1.41 1.49 5bj3D1 LEU 168 H 0.20 0.59 0.35 -0.55 8.37 8.96 5bj3D1 LEU 168 HA -0.03 0.14 0.92 -0.75 4.35 4.63 5bj3D1 LEU 168 HB2 -0.04 0.04 -0.04 -0.04 1.64 1.55 5bj3D1 LEU 168 HB3 0.36 0.03 0.09 -0.04 1.64 2.08 5bj3D1 LEU 168 HG 0.13 -0.05 -0.40 -0.04 1.64 1.28 5bj3D1 LEU 168 HD13 0.05 0.02 -0.07 -0.04 0.93 0.88 5bj3D1 LEU 168 HD23 0.22 -0.01 -0.12 -0.04 0.89 0.93 5bj3D1 VAL 169 H 0.01 0.65 0.27 -0.55 8.24 8.62 5bj3D1 VAL 169 HA 0.02 0.23 1.09 -0.75 4.13 4.71 5bj3D1 VAL 169 HB -0.15 -0.02 0.20 -0.04 2.12 2.11 5bj3D1 VAL 169 HG13 -0.57 -0.03 -0.10 -0.04 0.97 0.23 5bj3D1 VAL 169 HG23 0.04 0.00 -0.11 -0.04 0.95 0.84 5bj3D1 VAL 170 H 0.05 0.84 0.45 -0.55 8.24 9.03 5bj3D1 VAL 170 HA 0.17 0.15 0.90 -0.75 4.13 4.60 5bj3D1 VAL 170 HB 0.11 -0.02 0.07 -0.04 2.12 2.24 5bj3D1 VAL 170 HG13 0.27 -0.01 -0.11 -0.04 0.97 1.08 5bj3D1 VAL 170 HG23 0.14 0.02 -0.24 -0.04 0.95 0.83 5bj3D1 ASN 171 H 0.16 0.26 0.08 -0.55 8.53 8.49 5bj3D1 ASN 171 HA 0.06 0.23 0.95 -0.75 4.76 5.25 5bj3D1 ASN 171 HB2 0.28 -0.03 -0.04 -0.04 2.88 3.05 5bj3D1 ASN 171 HB3 0.22 0.03 0.18 -0.04 2.79 3.18 5bj3D1 ASN 171 HD21 0.08 -0.10 -0.04 -0.04 7.03 6.92 5bj3D1 ASN 171 HD22 0.06 0.47 0.17 -0.04 7.74 8.39 5bj3D1 SER 172 H -0.02 0.36 0.03 -0.55 8.46 8.28 5bj3D1 SER 172 HA -0.26 0.03 0.41 -0.75 4.49 3.91 5bj3D1 SER 172 HB2 -1.04 0.04 -0.13 -0.04 3.95 2.77 5bj3D1 SER 172 HB3 -0.19 0.03 0.03 -0.04 3.93 3.76 5bj3D1 PRO 173 HA -0.12 0.26 0.39 -0.51 4.44 4.46 5bj3D1 PRO 173 HB2 -0.10 -0.11 -0.11 -0.04 2.28 1.93 5bj3D1 PRO 173 HB3 -0.13 0.06 -0.13 -0.04 2.02 1.78 5bj3D1 PRO 173 HG2 -0.09 0.25 -0.16 -0.04 2.03 2.00 5bj3D1 PRO 173 HG3 -0.03 0.05 -0.07 -0.04 2.03 1.94 5bj3D1 PRO 173 HD2 -0.03 -0.19 -0.08 -0.04 3.68 3.34 5bj3D1 PRO 173 HD3 0.13 0.16 0.06 -0.04 3.65 3.96 5bj3D1 ASN 174 H -0.14 0.59 0.13 -0.55 8.53 8.56 5bj3D1 ASN 174 HA -0.06 0.15 0.60 -0.75 4.76 4.69 5bj3D1 ASN 174 HB2 -0.12 0.23 0.20 -0.04 2.88 3.15 5bj3D1 ASN 174 HB3 -0.05 -0.25 0.15 -0.04 2.79 2.60 5bj3D1 ASN 174 HD21 0.15 0.19 0.07 -0.04 7.03 7.39 5bj3D1 ASN 174 HD22 0.11 0.16 0.16 -0.04 7.74 8.13 5bj3D1 ASN 175 H -0.03 0.34 0.17 -0.55 8.53 8.46 5bj3D1 ASN 175 HA -0.29 0.13 0.63 -0.75 4.76 4.48 5bj3D1 ASN 175 HB2 -0.10 0.02 -0.05 -0.04 2.88 2.70 5bj3D1 ASN 175 HB3 -0.12 -0.04 0.11 -0.04 2.79 2.70 5bj3D1 ASN 175 HD21 -0.03 0.03 -0.05 -0.04 7.03 6.94 5bj3D1 ASN 175 HD22 -0.28 -0.05 -0.04 -0.04 7.74 7.33 5bj3D1 PRO 176 HA -0.54 0.04 0.22 -0.51 4.44 3.65 5bj3D1 PRO 176 HB2 -0.67 0.04 -0.04 -0.04 2.28 1.57 5bj3D1 PRO 176 HB3 -1.21 0.00 -0.04 -0.04 2.02 0.74 5bj3D1 PRO 176 HG2 -0.51 0.06 -0.21 -0.04 2.03 1.33 5bj3D1 PRO 176 HG3 -0.94 0.01 -0.07 -0.04 2.03 0.99 5bj3D1 PRO 176 HD2 -0.18 0.21 -0.13 -0.04 3.68 3.53 5bj3D1 PRO 176 HD3 -0.07 0.15 -0.04 -0.04 3.65 3.65 5bj3D1 THR 177 H -0.24 0.13 -0.29 -0.55 8.28 7.32 5bj3D1 THR 177 HA -0.31 0.12 0.46 -0.75 4.39 3.91 5bj3D1 THR 177 HB -0.39 0.06 0.00 -0.04 4.32 3.95 5bj3D1 THR 177 HG23 -0.75 0.03 -0.06 -0.04 1.22 0.39 5bj3D1 GLY 178 H -0.11 0.30 -0.13 -0.55 8.43 7.94 5bj3D1 GLY 178 HA2 -0.10 0.12 0.30 -0.51 4.01 3.82 5bj3D1 GLY 178 HA3 0.01 0.25 0.64 -0.51 4.01 4.40 5bj3D1 ALA 179 H 0.01 -0.03 -0.27 -0.55 8.40 7.57 5bj3D1 ALA 179 HA 0.10 0.11 0.52 -0.75 4.34 4.32 5bj3D1 ALA 179 HB3 0.24 0.05 -0.02 -0.04 1.41 1.64 5bj3D1 VAL 180 H 0.11 0.30 0.16 -0.55 8.24 8.26 5bj3D1 VAL 180 HA -0.07 0.03 0.85 -0.75 4.13 4.18 5bj3D1 VAL 180 HB 0.06 0.02 0.14 -0.04 2.12 2.30 5bj3D1 VAL 180 HG13 0.05 0.01 -0.15 -0.04 0.97 0.84 5bj3D1 VAL 180 HG23 -0.00 0.01 -0.21 -0.04 0.95 0.71 5bj3D1 TYR 181 H -0.13 0.09 0.05 -0.55 8.29 7.75 5bj3D1 TYR 181 HA 0.04 0.16 0.61 -0.75 4.56 4.62 5bj3D1 TYR 181 HB2 0.05 -0.03 0.05 -0.04 3.06 3.09 5bj3D1 TYR 181 HB3 0.04 0.00 0.01 -0.04 2.98 3.00 5bj3D1 TYR 181 HD2 0.06 -0.03 -0.23 -0.04 7.15 6.91 5bj3D1 TYR 181 HE2 0.08 0.02 -0.04 -0.04 6.85 6.87 5bj3D1 PRO 182 HA 0.04 0.13 0.55 -0.51 4.44 4.64 5bj3D1 PRO 182 HB2 -0.01 -0.11 0.09 -0.04 2.28 2.21 5bj3D1 PRO 182 HB3 0.02 0.13 0.16 -0.04 2.02 2.30 5bj3D1 PRO 182 HG2 0.01 -0.18 0.15 -0.04 2.03 1.96 5bj3D1 PRO 182 HG3 0.02 0.13 0.12 -0.04 2.03 2.26 5bj3D1 PRO 182 HD2 0.09 0.08 0.28 -0.04 3.68 4.09 5bj3D1 PRO 182 HD3 0.10 0.31 0.27 -0.04 3.65 4.29 5bj3D1 LYS 183 H -0.07 0.21 0.18 -0.55 8.42 8.19 5bj3D1 LYS 183 HA -0.36 0.09 0.36 -0.75 4.32 3.66 5bj3D1 LYS 183 HB2 -0.36 0.08 0.11 -0.04 1.87 1.65 5bj3D1 LYS 183 HB3 -0.23 -0.03 0.13 -0.04 1.79 1.61 5bj3D1 LYS 183 HG2 -0.50 -0.01 -0.33 -0.04 1.46 0.58 5bj3D1 LYS 183 HG3 -1.77 -0.00 -0.04 -0.04 1.46 -0.39 5bj3D1 LYS 183 HD2 -0.30 0.03 -0.06 -0.04 1.69 1.32 5bj3D1 LYS 183 HD3 -0.31 0.04 -0.03 -0.04 1.68 1.34 5bj3D1 LYS 183 HE2 -0.14 -0.02 0.01 -0.04 2.99 2.80 5bj3D1 LYS 183 HE3 -0.16 -0.03 -0.04 -0.04 2.99 2.72 5bj3D1 GLU 184 H -0.12 0.09 -0.26 -0.55 8.60 7.77 5bj3D1 GLU 184 HA -0.12 0.08 0.34 -0.75 4.29 3.84 5bj3D1 GLU 184 HB2 -0.05 -0.01 0.04 -0.04 2.09 2.02 5bj3D1 GLU 184 HB3 -0.05 0.05 -0.03 -0.04 1.99 1.92 5bj3D1 GLU 184 HG2 -0.05 0.05 0.01 -0.04 2.34 2.32 5bj3D1 GLU 184 HG3 -0.07 0.03 0.02 -0.04 2.34 2.28 5bj3D1 VAL 185 H -0.03 0.27 -0.20 -0.55 8.24 7.73 5bj3D1 VAL 185 HA -0.02 0.05 0.50 -0.75 4.13 3.91 5bj3D1 VAL 185 HB 0.02 0.09 0.09 -0.04 2.12 2.29 5bj3D1 VAL 185 HG13 -0.09 0.00 -0.09 -0.04 0.97 0.76 5bj3D1 VAL 185 HG23 -0.03 -0.01 0.06 -0.04 0.95 0.93 5bj3D1 LEU 186 H 0.05 0.44 -0.16 -0.55 8.37 8.15 5bj3D1 LEU 186 HA 0.14 0.02 0.31 -0.75 4.35 4.07 5bj3D1 LEU 186 HB2 0.16 0.07 0.02 -0.04 1.64 1.85 5bj3D1 LEU 186 HB3 0.38 -0.03 -0.13 -0.04 1.64 1.82 5bj3D1 LEU 186 HG 0.19 0.01 -0.04 -0.04 1.64 1.77 5bj3D1 LEU 186 HD13 0.27 -0.03 -0.08 -0.04 0.93 1.05 5bj3D1 LEU 186 HD23 0.20 0.01 -0.13 -0.04 0.89 0.94 5bj3D1 GLU 187 H -0.04 0.54 -0.25 -0.55 8.60 8.30 5bj3D1 GLU 187 HA 0.10 0.02 0.43 -0.75 4.29 4.09 5bj3D1 GLU 187 HB2 -0.07 0.09 0.09 -0.04 2.09 2.16 5bj3D1 GLU 187 HB3 -0.01 -0.02 -0.00 -0.04 1.99 1.91 5bj3D1 GLU 187 HG2 0.03 -0.04 -0.03 -0.04 2.34 2.26 5bj3D1 GLU 187 HG3 -0.40 0.27 0.02 -0.04 2.34 2.19 5bj3D1 ALA 188 H -0.00 0.44 -0.20 -0.55 8.40 8.09 5bj3D1 ALA 188 HA -0.00 0.02 0.43 -0.75 4.34 4.04 5bj3D1 ALA 188 HB3 0.00 0.03 0.15 -0.04 1.41 1.55 5bj3D1 LEU 189 H 0.04 0.57 -0.15 -0.55 8.37 8.29 5bj3D1 LEU 189 HA 0.07 0.03 0.40 -0.75 4.35 4.10 5bj3D1 LEU 189 HB2 0.09 0.10 0.06 -0.04 1.64 1.84 5bj3D1 LEU 189 HB3 0.11 -0.01 -0.07 -0.04 1.64 1.63 5bj3D1 LEU 189 HG 0.04 0.15 -0.03 -0.04 1.64 1.76 5bj3D1 LEU 189 HD13 0.08 -0.02 -0.13 -0.04 0.93 0.82 5bj3D1 LEU 189 HD23 0.06 -0.02 -0.11 -0.04 0.89 0.78 5bj3D1 ALA 190 H 0.05 0.45 -0.23 -0.55 8.40 8.13 5bj3D1 ALA 190 HA -0.00 0.03 0.40 -0.75 4.34 4.01 5bj3D1 ALA 190 HB3 0.04 0.01 0.10 -0.04 1.41 1.52 5bj3D1 ARG 191 H -0.01 0.47 -0.28 -0.55 8.46 8.08 5bj3D1 ARG 191 HA -0.10 0.02 0.43 -0.75 4.34 3.94 5bj3D1 ARG 191 HB2 -0.02 0.16 0.16 -0.04 1.90 2.16 5bj3D1 ARG 191 HB3 -0.04 -0.06 0.02 -0.04 1.80 1.68 5bj3D1 ARG 191 HG2 -0.04 -0.05 0.01 -0.04 1.67 1.56 5bj3D1 ARG 191 HG3 -0.01 0.38 0.08 -0.04 1.67 2.08 5bj3D1 ARG 191 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.13 5bj3D1 ARG 191 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.10 5bj3D1 LEU 192 H -0.01 0.41 -0.22 -0.55 8.37 8.01 5bj3D1 LEU 192 HA 0.08 0.01 0.38 -0.75 4.35 4.06 5bj3D1 LEU 192 HB2 0.10 0.16 0.09 -0.04 1.64 1.95 5bj3D1 LEU 192 HB3 0.21 0.01 -0.08 -0.04 1.64 1.74 5bj3D1 LEU 192 HG 0.06 0.14 0.04 -0.04 1.64 1.83 5bj3D1 LEU 192 HD13 0.09 0.00 -0.07 -0.04 0.93 0.91 5bj3D1 LEU 192 HD23 0.13 -0.01 -0.02 -0.04 0.89 0.95 5bj3D1 ALA 193 H -0.23 0.32 -0.43 -0.55 8.40 7.52 5bj3D1 ALA 193 HA -1.97 0.04 0.28 -0.75 4.34 1.95 5bj3D1 ALA 193 HB3 -0.29 0.10 -0.04 -0.04 1.41 1.14 5bj3D1 VAL 194 H -0.36 0.34 -0.18 -0.55 8.24 7.48 5bj3D1 VAL 194 HA -0.90 0.06 0.50 -0.75 4.13 3.03 5bj3D1 VAL 194 HB -0.25 0.07 0.18 -0.04 2.12 2.08 5bj3D1 VAL 194 HG13 -0.19 -0.01 -0.08 -0.04 0.97 0.64 5bj3D1 VAL 194 HG23 -0.46 0.05 0.03 -0.04 0.95 0.53 5bj3D1 GLU 195 H -0.21 0.67 -0.01 -0.55 8.60 8.51 5bj3D1 GLU 195 HA -0.18 -0.03 0.35 -0.75 4.29 3.68 5bj3D1 GLU 195 HB2 -0.13 0.02 0.10 -0.04 2.09 2.04 5bj3D1 GLU 195 HB3 -0.13 0.06 0.14 -0.04 1.99 2.02 5bj3D1 GLU 195 HG2 -0.61 0.04 -0.16 -0.04 2.34 1.57 5bj3D1 GLU 195 HG3 -0.20 -0.06 0.02 -0.04 2.34 2.06 5bj3D1 HIS 196 H -0.11 0.53 -0.26 -0.55 8.41 8.02 5bj3D1 HIS 196 HA 0.01 0.14 0.80 -0.75 4.63 4.83 5bj3D1 HIS 196 HB2 0.17 0.09 -0.01 -0.04 3.26 3.46 5bj3D1 HIS 196 HB3 0.21 -0.00 0.05 -0.04 3.20 3.42 5bj3D1 HIS 196 HD2 0.06 -0.00 -0.07 -0.04 6.97 6.92 5bj3D1 HIS 196 HE1 0.03 -0.08 -0.04 -0.04 7.75 7.62 5bj3D1 ASP 197 H -0.11 0.19 -0.50 -0.55 8.40 7.43 5bj3D1 ASP 197 HA 0.07 0.05 0.42 -0.75 4.63 4.41 5bj3D1 ASP 197 HB2 0.02 -0.03 -0.12 -0.04 2.71 2.54 5bj3D1 ASP 197 HB3 0.05 0.13 0.06 -0.04 2.70 2.90 5bj3D1 PHE 198 H -0.25 0.47 0.18 -0.55 8.34 8.18 5bj3D1 PHE 198 HA -0.12 0.18 0.62 -0.75 4.62 4.55 5bj3D1 PHE 198 HB2 0.05 -0.04 -0.36 -0.04 3.15 2.77 5bj3D1 PHE 198 HB3 0.03 0.28 -0.23 -0.04 3.06 3.10 5bj3D1 PHE 198 HD2 0.08 0.22 -0.42 -0.04 7.28 7.12 5bj3D1 PHE 198 HE2 0.03 -0.04 -0.21 -0.04 7.38 7.12 5bj3D1 PHE 198 HZ 0.03 -0.08 -0.28 -0.04 7.32 6.95 5bj3D1 TYR 199 H 0.35 0.63 0.28 -0.55 8.29 9.00 5bj3D1 TYR 199 HA 0.14 0.27 0.93 -0.75 4.56 5.15 5bj3D1 TYR 199 HB2 0.12 0.02 0.19 -0.04 3.06 3.35 5bj3D1 TYR 199 HB3 0.07 -0.07 -0.01 -0.04 2.98 2.94 5bj3D1 TYR 199 HD2 0.03 0.14 0.02 -0.04 7.15 7.30 5bj3D1 TYR 199 HE2 -0.02 -0.00 -0.01 -0.04 6.85 6.78 5bj3D1 LEU 200 H 0.25 0.73 0.28 -0.55 8.37 9.08 5bj3D1 LEU 200 HA 0.24 0.17 0.91 -0.75 4.35 4.91 5bj3D1 LEU 200 HB2 0.12 0.06 -0.06 -0.04 1.64 1.72 5bj3D1 LEU 200 HB3 0.11 -0.08 0.07 -0.04 1.64 1.70 5bj3D1 LEU 200 HG 0.09 -0.04 -0.15 -0.04 1.64 1.50 5bj3D1 LEU 200 HD13 0.07 -0.03 -0.29 -0.04 0.93 0.65 5bj3D1 LEU 200 HD23 0.17 0.05 -0.11 -0.04 0.89 0.95 5bj3D1 VAL 201 H 0.12 0.71 0.29 -0.55 8.24 8.81 5bj3D1 VAL 201 HA 0.00 0.21 0.97 -0.75 4.13 4.56 5bj3D1 VAL 201 HB 0.03 -0.06 0.18 -0.04 2.12 2.22 5bj3D1 VAL 201 HG13 -0.09 -0.02 -0.11 -0.04 0.97 0.71 5bj3D1 VAL 201 HG23 -0.01 0.02 -0.13 -0.04 0.95 0.79 5bj3D1 SER 202 H 0.00 0.65 0.32 -0.55 8.46 8.88 5bj3D1 SER 202 HA 0.04 0.29 1.11 -0.75 4.49 5.18 5bj3D1 SER 202 HB2 0.03 -0.00 -0.04 -0.04 3.95 3.89 5bj3D1 SER 202 HB3 0.00 -0.06 0.20 -0.04 3.93 4.04 5bj3D1 ASP 203 H 0.05 0.80 0.40 -0.55 8.40 9.10 5bj3D1 ASP 203 HA 0.01 0.07 0.81 -0.75 4.63 4.77 5bj3D1 ASP 203 HB2 0.12 0.04 0.08 -0.04 2.71 2.92 5bj3D1 ASP 203 HB3 0.12 -0.01 0.28 -0.04 2.70 3.05 5bj3D1 GLU 204 H 0.00 0.83 0.41 -0.55 8.60 9.29 5bj3D1 GLU 204 HA 0.03 0.30 0.91 -0.75 4.29 4.77 5bj3D1 GLU 204 HB2 0.08 0.03 0.12 -0.04 2.09 2.27 5bj3D1 GLU 204 HB3 0.08 -0.03 0.20 -0.04 1.99 2.20 5bj3D1 GLU 204 HG2 0.18 0.13 -0.13 -0.04 2.34 2.48 5bj3D1 GLU 204 HG3 0.07 0.02 -0.30 -0.04 2.34 2.09 5bj3D1 ILE 205 H -0.17 0.16 -0.15 -0.55 8.25 7.54 5bj3D1 ILE 205 HA -0.25 0.01 0.36 -0.75 4.18 3.55 5bj3D1 ILE 205 HB -0.61 -0.01 -0.07 -0.04 1.89 1.15 5bj3D1 ILE 205 HG12 -0.45 -0.03 -0.06 -0.04 1.49 0.91 5bj3D1 ILE 205 HG13 -0.26 0.01 -0.04 -0.04 1.21 0.88 5bj3D1 ILE 205 HG23 -0.28 -0.02 -0.07 -0.04 0.93 0.53 5bj3D1 ILE 205 HD13 -0.55 -0.00 -0.11 -0.04 0.88 0.18 5bj3D1 TYR 206 H -0.15 0.22 -0.43 -0.55 8.29 7.38 5bj3D1 TYR 206 HA -0.22 0.12 0.83 -0.75 4.56 4.54 5bj3D1 TYR 206 HB2 -0.20 0.19 -0.04 -0.04 3.06 2.98 5bj3D1 TYR 206 HB3 -0.24 -0.02 0.14 -0.04 2.98 2.82 5bj3D1 TYR 206 HD2 -0.30 0.12 -0.08 -0.04 7.15 6.85 5bj3D1 TYR 206 HE2 -0.56 0.01 -0.11 -0.04 6.85 6.15 5bj3D1 GLU 207 H -0.34 0.46 -0.20 -0.55 8.60 7.98 5bj3D1 GLU 207 HA -0.54 0.08 0.29 -0.75 4.29 3.36 5bj3D1 GLU 207 HB2 -1.05 0.02 0.05 -0.04 2.09 1.07 5bj3D1 GLU 207 HB3 -0.86 0.15 0.17 -0.04 1.99 1.41 5bj3D1 GLU 207 HG2 -0.56 -0.05 0.02 -0.04 2.34 1.71 5bj3D1 GLU 207 HG3 -1.10 0.03 -0.20 -0.04 2.34 1.02 5bj3D1 HIS 208 H -0.28 0.04 -0.31 -0.55 8.41 7.32 5bj3D1 HIS 208 HA -0.10 0.19 0.66 -0.75 4.63 4.63 5bj3D1 HIS 208 HB2 -0.15 -0.06 0.02 -0.04 3.26 3.03 5bj3D1 HIS 208 HB3 -0.07 0.04 0.11 -0.04 3.20 3.23 5bj3D1 HIS 208 HD2 -0.04 0.07 -0.02 -0.04 6.97 6.93 5bj3D1 HIS 208 HE1 -0.02 -0.02 -0.05 -0.04 7.75 7.62 5bj3D1 LEU 209 H -0.07 0.41 -0.32 -0.55 8.37 7.84 5bj3D1 LEU 209 HA -0.01 0.17 0.74 -0.75 4.35 4.50 5bj3D1 LEU 209 HB2 -0.09 -0.13 0.28 -0.04 1.64 1.66 5bj3D1 LEU 209 HB3 -0.01 0.10 0.06 -0.04 1.64 1.75 5bj3D1 LEU 209 HG 0.09 -0.10 -0.04 -0.04 1.64 1.56 5bj3D1 LEU 209 HD13 0.11 -0.00 -0.13 -0.04 0.93 0.87 5bj3D1 LEU 209 HD23 0.15 -0.02 -0.29 -0.04 0.89 0.69 5bj3D1 LEU 210 H -0.18 0.38 -0.33 -0.55 8.37 7.69 5bj3D1 LEU 210 HA -0.36 0.19 0.98 -0.75 4.35 4.40 5bj3D1 LEU 210 HB2 -0.10 0.11 -0.15 -0.04 1.64 1.46 5bj3D1 LEU 210 HB3 -0.07 -0.01 0.01 -0.04 1.64 1.53 5bj3D1 LEU 210 HG -0.02 -0.01 -0.38 -0.04 1.64 1.19 5bj3D1 LEU 210 HD13 -0.03 0.03 -0.13 -0.04 0.93 0.76 5bj3D1 LEU 210 HD23 0.05 -0.03 -0.30 -0.04 0.89 0.57 5bj3D1 TYR 211 H -0.32 0.81 0.31 -0.55 8.29 8.54 5bj3D1 TYR 211 HA 0.05 0.11 0.79 -0.75 4.56 4.75 5bj3D1 TYR 211 HB2 0.05 0.06 0.08 -0.04 3.06 3.21 5bj3D1 TYR 211 HB3 0.05 -0.06 0.06 -0.04 2.98 2.99 5bj3D1 TYR 211 HD2 0.08 0.02 -0.26 -0.04 7.15 6.95 5bj3D1 TYR 211 HE2 0.18 0.12 -0.18 -0.04 6.85 6.92 5bj3D1 GLU 212 H 0.06 0.31 0.19 -0.55 8.60 8.62 5bj3D1 GLU 212 HA 0.06 0.10 0.48 -0.75 4.29 4.18 5bj3D1 GLU 212 HB2 0.06 -0.07 0.09 -0.04 2.09 2.12 5bj3D1 GLU 212 HB3 0.08 0.14 0.06 -0.04 1.99 2.24 5bj3D1 GLU 212 HG2 0.09 -0.02 0.05 -0.04 2.34 2.41 5bj3D1 GLU 212 HG3 0.07 -0.02 -0.05 -0.04 2.34 2.30 5bj3D1 GLY 213 H 0.04 0.13 0.14 -0.55 8.43 8.20 5bj3D1 GLY 213 HA2 0.04 -0.02 0.32 -0.51 4.01 3.84 5bj3D1 GLY 213 HA3 0.05 0.18 0.78 -0.51 4.01 4.51 5bj3D1 GLU 214 H 0.05 0.17 0.16 -0.55 8.60 8.44 5bj3D1 GLU 214 HA 0.07 0.24 0.82 -0.75 4.29 4.67 5bj3D1 GLU 214 HB2 0.06 -0.10 -0.01 -0.04 2.09 2.01 5bj3D1 GLU 214 HB3 0.09 0.09 -0.03 -0.04 1.99 2.09 5bj3D1 GLU 214 HG2 0.05 0.20 -0.15 -0.04 2.34 2.40 5bj3D1 GLU 214 HG3 0.04 -0.09 -0.20 -0.04 2.34 2.05 5bj3D1 HIS 215 H 0.15 0.21 0.09 -0.55 8.41 8.32 5bj3D1 HIS 215 HA 0.04 0.11 0.75 -0.75 4.63 4.77 5bj3D1 HIS 215 HB2 -0.03 0.08 0.07 -0.04 3.26 3.35 5bj3D1 HIS 215 HB3 -0.02 0.01 0.17 -0.04 3.20 3.33 5bj3D1 HIS 215 HD2 -0.05 0.01 -0.15 -0.04 6.97 6.74 5bj3D1 HIS 215 HE1 -0.05 0.22 0.14 -0.04 7.75 8.03 5bj3D1 PHE 216 H -0.08 0.22 0.14 -0.55 8.34 8.06 5bj3D1 PHE 216 HA -0.11 0.20 0.82 -0.75 4.62 4.78 5bj3D1 PHE 216 HB2 -0.05 -0.03 -0.05 -0.04 3.15 2.99 5bj3D1 PHE 216 HB3 -0.08 0.00 0.05 -0.04 3.06 2.99 5bj3D1 PHE 216 HD2 -0.03 -0.00 -0.15 -0.04 7.28 7.06 5bj3D1 PHE 216 HE2 -0.01 -0.00 -0.16 -0.04 7.38 7.16 5bj3D1 PHE 216 HZ -0.01 0.00 -0.10 -0.04 7.32 7.17 5bj3D1 SER 217 H -0.76 0.27 0.11 -0.55 8.46 7.53 5bj3D1 SER 217 HA -0.30 0.22 0.90 -0.75 4.49 4.56 5bj3D1 SER 217 HB2 -0.26 0.22 0.18 -0.04 3.95 4.05 5bj3D1 SER 217 HB3 -0.15 -0.11 -0.01 -0.04 3.93 3.62 5bj3D1 PRO 218 HA 0.06 0.05 0.26 -0.51 4.44 4.30 5bj3D1 PRO 218 HB2 0.01 0.04 -0.06 -0.04 2.28 2.23 5bj3D1 PRO 218 HB3 0.08 0.09 0.02 -0.04 2.02 2.16 5bj3D1 PRO 218 HG2 0.06 0.05 0.00 -0.04 2.03 2.10 5bj3D1 PRO 218 HG3 0.13 0.01 -0.00 -0.04 2.03 2.13 5bj3D1 PRO 218 HD2 -0.07 0.08 0.15 -0.04 3.68 3.80 5bj3D1 PRO 218 HD3 -0.11 0.41 0.25 -0.04 3.65 4.16 5bj3D1 GLY 219 H -0.12 0.11 -0.49 -0.55 8.43 7.38 5bj3D1 GLY 219 HA2 -0.03 0.07 0.12 -0.51 4.01 3.66 5bj3D1 GLY 219 HA3 -0.08 0.06 0.12 -0.51 4.01 3.60 5bj3D1 ARG 220 H -0.20 0.47 -0.40 -0.55 8.46 7.77 5bj3D1 ARG 220 HA -0.05 0.09 0.47 -0.75 4.34 4.09 5bj3D1 ARG 220 HB2 -0.10 -0.08 0.03 -0.04 1.90 1.70 5bj3D1 ARG 220 HB3 -0.02 -0.02 0.05 -0.04 1.80 1.77 5bj3D1 ARG 220 HG2 -0.11 0.18 0.00 -0.04 1.67 1.71 5bj3D1 ARG 220 HG3 -0.31 0.09 0.10 -0.04 1.67 1.50 5bj3D1 ARG 220 HD2 -0.49 -0.11 0.02 -0.04 3.22 2.60 5bj3D1 ARG 220 HD3 -0.03 -0.04 0.03 -0.04 3.22 3.14 5bj3D1 VAL 221 H 0.00 0.27 -0.16 -0.55 8.24 7.81 5bj3D1 VAL 221 HA 0.04 0.10 0.60 -0.75 4.13 4.11 5bj3D1 VAL 221 HB 0.07 0.10 0.15 -0.04 2.12 2.40 5bj3D1 VAL 221 HG13 0.02 -0.00 -0.14 -0.04 0.97 0.81 5bj3D1 VAL 221 HG23 0.20 -0.03 -0.02 -0.04 0.95 1.07 5bj3D1 ALA 222 H 0.00 0.32 -0.03 -0.55 8.40 8.15 5bj3D1 ALA 222 HA 0.01 0.23 0.90 -0.75 4.34 4.73 5bj3D1 ALA 222 HB3 -0.05 0.00 0.03 -0.04 1.41 1.34 5bj3D1 PRO 223 HA -0.00 0.06 0.48 -0.51 4.44 4.47 5bj3D1 PRO 223 HB2 -0.00 -0.02 0.01 -0.04 2.28 2.23 5bj3D1 PRO 223 HB3 -0.01 0.11 0.13 -0.04 2.02 2.21 5bj3D1 PRO 223 HG2 0.02 -0.09 0.08 -0.04 2.03 2.00 5bj3D1 PRO 223 HG3 0.01 0.07 0.05 -0.04 2.03 2.11 5bj3D1 PRO 223 HD2 0.02 0.23 -0.06 -0.04 3.68 3.82 5bj3D1 PRO 223 HD3 0.00 0.31 -0.37 -0.04 3.65 3.55 5bj3D1 GLU 224 H 0.08 0.16 -0.17 -0.55 8.60 8.12 5bj3D1 GLU 224 HA 0.01 0.12 0.70 -0.75 4.29 4.36 5bj3D1 GLU 224 HB2 0.04 0.04 0.04 -0.04 2.09 2.17 5bj3D1 GLU 224 HB3 -0.06 0.02 0.16 -0.04 1.99 2.06 5bj3D1 GLU 224 HG2 -0.00 -0.03 -0.00 -0.04 2.34 2.27 5bj3D1 GLU 224 HG3 0.02 -0.03 -0.01 -0.04 2.34 2.28 5bj3D1 HIS 225 H 0.16 0.23 -0.36 -0.55 8.41 7.89 5bj3D1 HIS 225 HA 0.02 0.22 0.88 -0.75 4.63 4.99 5bj3D1 HIS 225 HB2 -0.04 -0.01 0.04 -0.04 3.26 3.21 5bj3D1 HIS 225 HB3 -0.05 0.05 0.08 -0.04 3.20 3.24 5bj3D1 HIS 225 HD2 -0.22 0.33 -0.01 -0.04 6.97 7.02 5bj3D1 HIS 225 HE1 -0.07 -0.04 -0.04 -0.04 7.75 7.55 5bj3D1 THR 226 H 0.09 0.17 0.07 -0.55 8.28 8.06 5bj3D1 THR 226 HA 0.10 0.28 1.09 -0.75 4.39 5.11 5bj3D1 THR 226 HB -0.00 -0.04 0.04 -0.04 4.32 4.28 5bj3D1 THR 226 HG23 0.00 -0.04 -0.19 -0.04 1.22 0.95 5bj3D1 LEU 227 H 0.02 0.63 0.36 -0.55 8.37 8.84 5bj3D1 LEU 227 HA -0.08 0.27 0.98 -0.75 4.35 4.77 5bj3D1 LEU 227 HB2 -0.08 -0.02 0.15 -0.04 1.64 1.66 5bj3D1 LEU 227 HB3 -0.11 -0.04 -0.02 -0.04 1.64 1.42 5bj3D1 LEU 227 HG -0.07 0.05 -0.28 -0.04 1.64 1.29 5bj3D1 LEU 227 HD13 -0.34 0.00 -0.12 -0.04 0.93 0.43 5bj3D1 LEU 227 HD23 -0.13 0.00 -0.16 -0.04 0.89 0.56 5bj3D1 THR 228 H -0.14 0.63 0.27 -0.55 8.28 8.49 5bj3D1 THR 228 HA -0.05 0.16 0.99 -0.75 4.39 4.74 5bj3D1 THR 228 HB -0.34 -0.04 0.17 -0.04 4.32 4.07 5bj3D1 THR 228 HG23 0.02 -0.00 -0.10 -0.04 1.22 1.09 5bj3D1 VAL 229 H -0.01 0.73 0.41 -0.55 8.24 8.82 5bj3D1 VAL 229 HA 0.01 0.20 1.01 -0.75 4.13 4.60 5bj3D1 VAL 229 HB -0.00 -0.06 0.09 -0.04 2.12 2.12 5bj3D1 VAL 229 HG13 -0.01 -0.03 -0.06 -0.04 0.97 0.83 5bj3D1 VAL 229 HG23 -0.05 0.03 -0.23 -0.04 0.95 0.66 5bj3D1 ASN 230 H 0.02 0.79 0.45 -0.55 8.53 9.25 5bj3D1 ASN 230 HA -0.10 -0.02 0.58 -0.75 4.76 4.47 5bj3D1 ASN 230 HB2 0.29 0.05 -0.37 -0.04 2.88 2.81 5bj3D1 ASN 230 HB3 0.24 0.02 -0.08 -0.04 2.79 2.93 5bj3D1 ASN 230 HD21 -0.08 0.06 -0.05 -0.04 7.03 6.92 5bj3D1 ASN 230 HD22 0.19 0.02 -0.13 -0.04 7.74 7.78 5bj3D1 GLY 231 H -0.28 0.36 0.21 -0.55 8.43 8.18 5bj3D1 GLY 231 HA2 -1.33 0.08 0.43 -0.51 4.01 2.69 5bj3D1 GLY 231 HA3 -0.41 -0.04 0.57 -0.51 4.01 3.62 5bj3D1 ALA 232 H -0.17 0.49 0.24 -0.55 8.40 8.41 5bj3D1 ALA 232 HA 0.10 0.17 0.60 -0.75 4.34 4.46 5bj3D1 ALA 232 HB3 0.20 0.04 0.06 -0.04 1.41 1.68 5bj3D1 ALA 233 H -0.09 0.07 -0.16 -0.55 8.40 7.68 5bj3D1 ALA 233 HA 0.04 -0.04 -0.04 -0.75 4.34 3.54 5bj3D1 ALA 233 HB3 -0.05 0.02 0.03 -0.04 1.41 1.37 5bj3D1 LYS 234 H -0.17 0.14 -0.03 -0.55 8.42 7.81 5bj3D1 LYS 234 HA 0.12 0.14 0.69 -0.75 4.32 4.51 5bj3D1 LYS 234 HB2 -0.28 0.13 -0.00 -0.04 1.87 1.68 5bj3D1 LYS 234 HB3 0.07 0.06 0.02 -0.04 1.79 1.89 5bj3D1 LYS 234 HG2 -0.33 -0.16 0.01 -0.04 1.46 0.94 5bj3D1 LYS 234 HG3 -0.90 0.04 -0.09 -0.04 1.46 0.47 5bj3D1 LYS 234 HD2 0.21 0.11 -0.05 -0.04 1.69 1.92 5bj3D1 LYS 234 HD3 0.13 -0.05 -0.07 -0.04 1.68 1.64 5bj3D1 LYS 234 HE2 0.10 0.27 0.06 -0.04 2.99 3.38 5bj3D1 LYS 234 HE3 -0.04 -0.18 -0.04 -0.04 2.99 2.68 5bj3D1 ALA 235 H -0.19 0.08 -0.12 -0.55 8.40 7.62 5bj3D1 ALA 235 HA -0.07 0.12 0.39 -0.75 4.34 4.03 5bj3D1 ALA 235 HB3 -0.52 0.02 0.07 -0.04 1.41 0.93 5bj3D1 PHE 236 H -0.15 0.37 -0.15 -0.55 8.34 7.86 5bj3D1 PHE 236 HA 0.09 0.26 0.89 -0.75 4.62 5.11 5bj3D1 PHE 236 HB2 -0.16 0.01 0.04 -0.04 3.15 3.01 5bj3D1 PHE 236 HB3 -0.27 -0.04 0.15 -0.04 3.06 2.85 5bj3D1 PHE 236 HD2 0.01 0.00 -0.01 -0.04 7.28 7.24 5bj3D1 PHE 236 HE2 -0.01 0.01 -0.10 -0.04 7.38 7.24 5bj3D1 PHE 236 HZ -0.02 0.05 -0.10 -0.04 7.32 7.20 5bj3D1 ALA 237 H 0.19 0.21 -0.41 -0.55 8.40 7.83 5bj3D1 ALA 237 HA 0.20 0.04 0.36 -0.75 4.34 4.19 5bj3D1 ALA 237 HB3 0.26 0.08 -0.18 -0.04 1.41 1.53 5bj3D1 MET 238 H 0.09 0.44 -0.03 -0.55 8.47 8.43 5bj3D1 MET 238 HA 0.28 0.21 0.83 -0.75 4.52 5.08 5bj3D1 MET 238 HB2 -0.02 0.03 -0.26 -0.04 2.15 1.86 5bj3D1 MET 238 HB3 -0.13 -0.13 0.08 -0.04 2.03 1.81 5bj3D1 MET 238 HG2 -0.94 -0.00 -0.09 -0.04 2.63 1.55 5bj3D1 MET 238 HG3 -0.22 0.30 -0.48 -0.04 2.56 2.12 5bj3D1 MET 238 HE3 -0.93 -0.02 -0.10 -0.04 2.10 1.01 5bj3D1 THR 239 H 0.17 0.31 -0.11 -0.55 8.28 8.10 5bj3D1 THR 239 HA 0.11 -0.06 0.40 -0.75 4.39 4.08 5bj3D1 THR 239 HB 0.11 0.05 -0.01 -0.04 4.32 4.42 5bj3D1 THR 239 HG23 0.11 0.03 -0.01 -0.04 1.22 1.31 5bj3D1 GLY 240 H 0.21 0.14 -0.21 -0.55 8.43 8.03 5bj3D1 GLY 240 HA2 0.06 0.16 0.48 -0.51 4.01 4.20 5bj3D1 GLY 240 HA3 0.03 0.07 0.24 -0.51 4.01 3.84 5bj3D1 TRP 241 H 0.48 0.22 -0.43 -0.55 7.97 7.69 5bj3D1 TRP 241 HA 0.02 0.13 0.52 -0.75 4.62 4.53 5bj3D1 TRP 241 HB2 0.02 0.09 0.04 -0.04 3.23 3.34 5bj3D1 TRP 241 HB3 0.02 -0.03 -0.01 -0.04 3.23 3.18 5bj3D1 TRP 241 HD1 0.02 -0.17 -0.05 -0.04 7.22 6.98 5bj3D1 TRP 241 HE1 -0.01 0.05 0.01 -0.04 10.20 10.21 5bj3D1 TRP 241 HE3 0.02 -0.07 0.01 -0.04 7.59 7.51 5bj3D1 TRP 241 HZ2 -0.03 0.01 -0.08 -0.04 7.44 7.30 5bj3D1 TRP 241 HZ3 0.01 -0.00 -0.11 -0.04 7.13 6.99 5bj3D1 TRP 241 HH2 -0.02 0.01 -0.06 -0.04 7.19 7.08 5bj3D1 ARG 242 H 0.19 0.19 -0.30 -0.55 8.46 7.99 5bj3D1 ARG 242 HA 0.09 -0.04 0.24 -0.75 4.34 3.87 5bj3D1 ARG 242 HB2 0.07 0.17 -0.07 -0.04 1.90 2.03 5bj3D1 ARG 242 HB3 0.05 -0.07 0.04 -0.04 1.80 1.78 5bj3D1 ARG 242 HG2 0.06 0.05 -0.37 -0.04 1.67 1.36 5bj3D1 ARG 242 HG3 0.03 0.04 -0.12 -0.04 1.67 1.58 5bj3D1 ARG 242 HD2 0.03 0.03 -0.03 -0.04 3.22 3.20 5bj3D1 ARG 242 HD3 0.03 -0.01 -0.08 -0.04 3.22 3.12 5bj3D1 ILE 243 H 0.10 0.13 -0.01 -0.55 8.25 7.92 5bj3D1 ILE 243 HA 0.07 0.43 1.11 -0.75 4.18 5.04 5bj3D1 ILE 243 HB 0.10 -0.11 0.04 -0.04 1.89 1.88 5bj3D1 ILE 243 HG12 0.18 0.11 -0.51 -0.04 1.49 1.23 5bj3D1 ILE 243 HG13 0.13 0.04 -0.30 -0.04 1.21 1.04 5bj3D1 ILE 243 HG23 0.15 -0.00 -0.14 -0.04 0.93 0.90 5bj3D1 ILE 243 HD13 0.09 0.05 -0.04 -0.04 0.88 0.93 5bj3D1 GLY 244 H 0.02 0.80 0.26 -0.55 8.43 8.96 5bj3D1 GLY 244 HA2 -0.41 -0.02 0.96 -0.51 4.01 4.03 5bj3D1 GLY 244 HA3 -0.13 -0.01 -0.11 -0.51 4.01 3.25 5bj3D1 TYR 245 H -0.36 0.63 0.23 -0.55 8.29 8.24 5bj3D1 TYR 245 HA 0.06 0.27 0.64 -0.75 4.56 4.78 5bj3D1 TYR 245 HB2 0.19 0.07 -0.02 -0.04 3.06 3.25 5bj3D1 TYR 245 HB3 0.05 0.09 0.15 -0.04 2.98 3.23 5bj3D1 TYR 245 HD2 0.06 0.11 -0.35 -0.04 7.15 6.93 5bj3D1 TYR 245 HE2 -0.06 0.02 -0.19 -0.04 6.85 6.58 5bj3D1 ALA 246 H 0.22 0.52 0.36 -0.55 8.40 8.95 5bj3D1 ALA 246 HA 0.10 0.22 0.86 -0.75 4.34 4.76 5bj3D1 ALA 246 HB3 -0.01 -0.01 -0.07 -0.04 1.41 1.28 5bj3D1 CYS 247 H -0.26 0.49 0.38 -0.55 8.50 8.56 5bj3D1 CYS 247 HA -0.13 0.32 0.77 -0.75 4.58 4.78 5bj3D1 CYS 247 HB2 -0.26 0.12 0.18 -0.04 2.97 2.96 5bj3D1 CYS 247 HB3 -0.56 -0.06 -0.08 -0.04 2.97 2.23 5bj3D1 GLY 248 H -0.10 0.49 0.28 -0.55 8.43 8.55 5bj3D1 GLY 248 HA2 -0.08 0.14 0.38 -0.51 4.01 3.94 5bj3D1 GLY 248 HA3 -0.08 0.11 0.73 -0.51 4.01 4.27 5bj3D1 PRO 249 HA -0.01 -0.00 0.48 -0.51 4.44 4.40 5bj3D1 PRO 249 HB2 0.03 -0.13 0.09 -0.04 2.28 2.23 5bj3D1 PRO 249 HB3 0.02 0.04 0.13 -0.04 2.02 2.16 5bj3D1 PRO 249 HG2 0.12 0.16 -0.12 -0.04 2.03 2.15 5bj3D1 PRO 249 HG3 0.02 0.05 0.13 -0.04 2.03 2.19 5bj3D1 PRO 249 HD2 -0.02 0.03 0.05 -0.04 3.68 3.70 5bj3D1 PRO 249 HD3 0.00 0.48 0.21 -0.04 3.65 4.30 5bj3D1 LYS 250 H -0.01 0.15 0.24 -0.55 8.42 8.25 5bj3D1 LYS 250 HA -0.02 0.15 0.46 -0.75 4.32 4.16 5bj3D1 LYS 250 HB2 -0.01 0.02 0.14 -0.04 1.87 1.98 5bj3D1 LYS 250 HB3 -0.01 -0.03 0.14 -0.04 1.79 1.85 5bj3D1 LYS 250 HG2 -0.01 -0.00 -0.16 -0.04 1.46 1.25 5bj3D1 LYS 250 HG3 -0.01 0.12 0.04 -0.04 1.46 1.57 5bj3D1 LYS 250 HD2 -0.00 -0.00 -0.00 -0.04 1.69 1.64 5bj3D1 LYS 250 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.62 5bj3D1 LYS 250 HE2 -0.01 0.03 -0.11 -0.04 2.99 2.86 5bj3D1 LYS 250 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.88 5bj3D1 GLU 251 H -0.00 0.10 -0.18 -0.55 8.60 7.97 5bj3D1 GLU 251 HA -0.01 0.07 0.38 -0.75 4.29 3.98 5bj3D1 GLU 251 HB2 0.00 0.06 0.04 -0.04 2.09 2.15 5bj3D1 GLU 251 HB3 0.00 -0.02 0.07 -0.04 1.99 2.01 5bj3D1 GLU 251 HG2 0.02 -0.07 -0.00 -0.04 2.34 2.25 5bj3D1 GLU 251 HG3 0.02 0.07 -0.18 -0.04 2.34 2.22 5bj3D1 VAL 252 H -0.02 0.21 -0.28 -0.55 8.24 7.59 5bj3D1 VAL 252 HA -0.06 0.15 0.48 -0.75 4.13 3.94 5bj3D1 VAL 252 HB -0.10 0.09 -0.02 -0.04 2.12 2.05 5bj3D1 VAL 252 HG13 -0.23 0.01 -0.15 -0.04 0.97 0.56 5bj3D1 VAL 252 HG23 -0.10 0.00 -0.05 -0.04 0.95 0.77 5bj3D1 ILE 253 H -0.04 0.52 -0.17 -0.55 8.25 8.01 5bj3D1 ILE 253 HA -0.04 -0.00 0.21 -0.75 4.18 3.59 5bj3D1 ILE 253 HB -0.02 0.10 0.06 -0.04 1.89 1.99 5bj3D1 ILE 253 HG12 -0.05 0.10 -0.34 -0.04 1.49 1.16 5bj3D1 ILE 253 HG13 -0.04 0.04 -0.28 -0.04 1.21 0.88 5bj3D1 ILE 253 HG23 -0.01 -0.03 -0.36 -0.04 0.93 0.48 5bj3D1 ILE 253 HD13 -0.05 -0.04 -0.42 -0.04 0.88 0.33 5bj3D1 LYS 254 H -0.02 0.58 -0.19 -0.55 8.42 8.23 5bj3D1 LYS 254 HA -0.01 0.01 0.40 -0.75 4.32 3.96 5bj3D1 LYS 254 HB2 -0.01 -0.02 0.09 -0.04 1.87 1.89 5bj3D1 LYS 254 HB3 -0.01 0.09 0.15 -0.04 1.79 1.98 5bj3D1 LYS 254 HG2 -0.01 0.04 -0.45 -0.04 1.46 1.00 5bj3D1 LYS 254 HG3 -0.00 -0.06 -0.03 -0.04 1.46 1.33 5bj3D1 LYS 254 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.58 5bj3D1 LYS 254 HD3 -0.00 -0.05 -0.02 -0.04 1.68 1.56 5bj3D1 LYS 254 HE2 -0.00 -0.06 0.01 -0.04 2.99 2.90 5bj3D1 LYS 254 HE3 -0.01 -0.06 0.08 -0.04 2.99 2.97 5bj3D1 ALA 255 H -0.02 0.43 -0.29 -0.55 8.40 7.97 5bj3D1 ALA 255 HA -0.01 -0.01 0.43 -0.75 4.34 4.00 5bj3D1 ALA 255 HB3 -0.03 0.06 0.14 -0.04 1.41 1.54 5bj3D1 MET 256 H -0.03 0.57 -0.27 -0.55 8.47 8.19 5bj3D1 MET 256 HA -0.02 0.05 0.30 -0.75 4.52 4.10 5bj3D1 MET 256 HB2 -0.03 0.16 0.05 -0.04 2.15 2.30 5bj3D1 MET 256 HB3 -0.01 -0.11 -0.13 -0.04 2.03 1.74 5bj3D1 MET 256 HG2 -0.06 -0.06 -0.35 -0.04 2.63 2.11 5bj3D1 MET 256 HG3 -0.07 0.19 -0.11 -0.04 2.56 2.53 5bj3D1 MET 256 HE3 -0.04 -0.02 -0.12 -0.04 2.10 1.88 5bj3D1 ALA 257 H -0.01 0.50 -0.26 -0.55 8.40 8.09 5bj3D1 ALA 257 HA 0.01 0.05 0.35 -0.75 4.34 4.00 5bj3D1 ALA 257 HB3 0.00 0.03 0.04 -0.04 1.41 1.44 5bj3D1 SER 258 H 0.00 0.43 -0.36 -0.55 8.46 7.98 5bj3D1 SER 258 HA 0.00 -0.01 0.45 -0.75 4.49 4.18 5bj3D1 SER 258 HB2 0.00 0.29 0.18 -0.04 3.95 4.38 5bj3D1 SER 258 HB3 0.00 -0.06 0.02 -0.04 3.93 3.85 5bj3D1 VAL 259 H 0.01 0.43 -0.19 -0.55 8.24 7.94 5bj3D1 VAL 259 HA 0.04 0.06 0.40 -0.75 4.13 3.87 5bj3D1 VAL 259 HB 0.05 0.09 0.09 -0.04 2.12 2.31 5bj3D1 VAL 259 HG13 0.11 -0.03 -0.08 -0.04 0.97 0.92 5bj3D1 VAL 259 HG23 0.01 0.09 -0.02 -0.04 0.95 0.99 5bj3D1 SER 260 H 0.03 0.42 -0.30 -0.55 8.46 8.07 5bj3D1 SER 260 HA 0.05 -0.11 0.39 -0.75 4.49 4.07 5bj3D1 SER 260 HB2 0.03 0.20 0.13 -0.04 3.95 4.26 5bj3D1 SER 260 HB3 0.03 -0.03 -0.09 -0.04 3.93 3.81 5bj3D1 ARG 261 H 0.02 0.51 -0.17 -0.55 8.46 8.26 5bj3D1 ARG 261 HA -0.01 0.06 0.45 -0.75 4.34 4.09 5bj3D1 ARG 261 HB2 -0.00 0.06 0.19 -0.04 1.90 2.11 5bj3D1 ARG 261 HB3 0.00 0.14 0.14 -0.04 1.80 2.04 5bj3D1 ARG 261 HG2 -0.02 -0.01 -0.03 -0.04 1.67 1.57 5bj3D1 ARG 261 HG3 -0.03 -0.03 0.11 -0.04 1.67 1.69 5bj3D1 ARG 261 HD2 -0.02 -0.06 0.02 -0.04 3.22 3.12 5bj3D1 ARG 261 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.18 5bj3D1 GLN 262 H 0.02 0.36 -0.39 -0.55 8.47 7.92 5bj3D1 GLN 262 HA 0.01 0.12 0.68 -0.75 4.36 4.41 5bj3D1 GLN 262 HB2 0.03 0.09 0.07 -0.04 2.15 2.30 5bj3D1 GLN 262 HB3 0.03 -0.06 0.16 -0.04 2.02 2.11 5bj3D1 GLN 262 HG2 0.01 0.11 0.01 -0.04 2.40 2.50 5bj3D1 GLN 262 HG3 0.01 -0.04 0.01 -0.04 2.39 2.34 5bj3D1 GLN 262 HE21 -0.00 -0.04 -0.05 -0.04 6.97 6.84 5bj3D1 GLN 262 HE22 -0.00 -0.00 -0.05 -0.04 7.69 7.60 5bj3D1 SER 263 H 0.03 0.29 -0.43 -0.55 8.46 7.80 5bj3D1 SER 263 HA 0.04 0.20 1.01 -0.75 4.49 4.98 5bj3D1 SER 263 HB2 0.05 -0.08 0.02 -0.04 3.95 3.89 5bj3D1 SER 263 HB3 0.09 0.05 -0.06 -0.04 3.93 3.96 5bj3D1 THR 264 H 0.04 0.18 0.20 -0.55 8.28 8.15 5bj3D1 THR 264 HA 0.03 0.17 0.73 -0.75 4.39 4.57 5bj3D1 THR 264 HB 0.03 0.00 0.03 -0.04 4.32 4.34 5bj3D1 THR 264 HG23 0.01 -0.02 -0.03 -0.04 1.22 1.14 5bj3D1 THR 265 H 0.02 0.54 -0.02 -0.55 8.28 8.28 5bj3D1 THR 265 HA -0.01 0.08 0.38 -0.75 4.39 4.08 5bj3D1 THR 265 HB 0.06 0.18 0.38 -0.04 4.32 4.90 5bj3D1 THR 265 HG23 -0.18 -0.02 -0.05 -0.04 1.22 0.93 5bj3D1 SER 266 H 0.06 0.68 -0.25 -0.55 8.46 8.40 5bj3D1 SER 266 HA 0.04 0.12 0.30 -0.75 4.49 4.19 5bj3D1 SER 266 HB2 0.04 0.20 -0.42 -0.04 3.95 3.73 5bj3D1 SER 266 HB3 0.10 -0.17 -0.17 -0.04 3.93 3.65 5bj3D1 PRO 267 HA 0.06 0.08 0.54 -0.51 4.44 4.61 5bj3D1 PRO 267 HB2 0.05 -0.02 -0.12 -0.04 2.28 2.15 5bj3D1 PRO 267 HB3 0.06 0.09 0.02 -0.04 2.02 2.14 5bj3D1 PRO 267 HG2 0.05 0.02 -0.42 -0.04 2.03 1.63 5bj3D1 PRO 267 HG3 0.05 -0.10 -0.29 -0.04 2.03 1.65 5bj3D1 PRO 267 HD2 0.03 0.03 0.02 -0.04 3.68 3.72 5bj3D1 PRO 267 HD3 0.04 0.27 0.05 -0.04 3.65 3.97 5bj3D1 ASP 268 H 0.07 0.15 0.15 -0.55 8.40 8.22 5bj3D1 ASP 268 HA 0.07 0.09 0.42 -0.75 4.63 4.45 5bj3D1 ASP 268 HB2 0.05 0.13 0.19 -0.04 2.71 3.04 5bj3D1 ASP 268 HB3 0.10 -0.03 0.17 -0.04 2.70 2.90 5bj3D1 THR 269 H 0.09 0.23 0.18 -0.55 8.28 8.23 5bj3D1 THR 269 HA 0.11 0.06 0.39 -0.75 4.39 4.20 5bj3D1 THR 269 HB 0.14 0.04 0.07 -0.04 4.32 4.53 5bj3D1 THR 269 HG23 0.36 -0.04 -0.12 -0.04 1.22 1.37 5bj3D1 ILE 270 H 0.14 0.13 -0.06 -0.55 8.25 7.91 5bj3D1 ILE 270 HA 0.28 0.13 0.47 -0.75 4.18 4.31 5bj3D1 ILE 270 HB 0.11 -0.04 0.08 -0.04 1.89 2.00 5bj3D1 ILE 270 HG12 0.05 0.01 -0.01 -0.04 1.49 1.50 5bj3D1 ILE 270 HG13 0.10 0.10 -0.02 -0.04 1.21 1.34 5bj3D1 ILE 270 HG23 0.17 0.01 -0.08 -0.04 0.93 0.99 5bj3D1 ILE 270 HD13 0.05 -0.02 0.04 -0.04 0.88 0.91 5bj3D1 ALA 271 H 0.20 0.14 -0.27 -0.55 8.40 7.92 5bj3D1 ALA 271 HA 0.56 0.02 0.39 -0.75 4.34 4.56 5bj3D1 ALA 271 HB3 0.31 0.04 0.04 -0.04 1.41 1.76 5bj3D1 GLN 272 H 0.12 0.43 -0.34 -0.55 8.47 8.13 5bj3D1 GLN 272 HA -0.02 0.02 0.43 -0.75 4.36 4.03 5bj3D1 GLN 272 HB2 -0.12 0.20 0.15 -0.04 2.15 2.33 5bj3D1 GLN 272 HB3 -0.26 -0.13 0.02 -0.04 2.02 1.61 5bj3D1 GLN 272 HG2 -0.00 -0.07 -0.05 -0.04 2.40 2.24 5bj3D1 GLN 272 HG3 0.03 0.35 -0.19 -0.04 2.39 2.53 5bj3D1 GLN 272 HE21 0.01 0.00 -0.08 -0.04 6.97 6.86 5bj3D1 GLN 272 HE22 0.04 0.37 -0.34 -0.04 7.69 7.71 5bj3D1 TRP 273 H 0.22 0.51 -0.14 -0.55 7.97 8.01 5bj3D1 TRP 273 HA -0.01 -0.00 0.47 -0.75 4.62 4.32 5bj3D1 TRP 273 HB2 0.03 0.14 0.16 -0.04 3.23 3.53 5bj3D1 TRP 273 HB3 0.01 -0.01 0.01 -0.04 3.23 3.20 5bj3D1 TRP 273 HD1 0.03 0.26 0.01 -0.04 7.22 7.48 5bj3D1 TRP 273 HE1 0.02 0.02 -0.01 -0.04 10.20 10.19 5bj3D1 TRP 273 HE3 -0.01 -0.03 0.03 -0.04 7.59 7.55 5bj3D1 TRP 273 HZ2 0.01 0.03 0.00 -0.04 7.44 7.44 5bj3D1 TRP 273 HZ3 -0.01 -0.00 -0.01 -0.04 7.13 7.06 5bj3D1 TRP 273 HH2 0.00 0.00 -0.00 -0.04 7.19 7.15 5bj3D1 ALA 274 H 0.19 0.43 -0.27 -0.55 8.40 8.20 5bj3D1 ALA 274 HA -0.01 0.02 0.42 -0.75 4.34 4.01 5bj3D1 ALA 274 HB3 -0.12 0.03 0.06 -0.04 1.41 1.34 5bj3D1 THR 275 H -0.06 0.56 -0.20 -0.55 8.28 8.03 5bj3D1 THR 275 HA -0.22 -0.01 0.38 -0.75 4.39 3.79 5bj3D1 THR 275 HB -0.05 0.15 0.10 -0.04 4.32 4.47 5bj3D1 THR 275 HG23 0.06 -0.03 -0.10 -0.04 1.22 1.10 5bj3D1 LEU 276 H -0.08 0.39 -0.37 -0.55 8.37 7.76 5bj3D1 LEU 276 HA -0.13 0.01 0.32 -0.75 4.35 3.80 5bj3D1 LEU 276 HB2 -0.12 0.12 0.16 -0.04 1.64 1.75 5bj3D1 LEU 276 HB3 0.05 0.10 0.01 -0.04 1.64 1.75 5bj3D1 LEU 276 HG -0.24 -0.08 -0.15 -0.04 1.64 1.12 5bj3D1 LEU 276 HD13 0.09 -0.00 -0.07 -0.04 0.93 0.91 5bj3D1 LEU 276 HD23 -0.08 0.00 -0.03 -0.04 0.89 0.74 5bj3D1 GLU 277 H -0.05 0.39 -0.33 -0.55 8.60 8.06 5bj3D1 GLU 277 HA -0.03 -0.01 0.41 -0.75 4.29 3.91 5bj3D1 GLU 277 HB2 -0.01 0.02 0.14 -0.04 2.09 2.20 5bj3D1 GLU 277 HB3 -0.13 0.25 0.16 -0.04 1.99 2.22 5bj3D1 GLU 277 HG2 -0.05 0.26 -0.03 -0.04 2.34 2.48 5bj3D1 GLU 277 HG3 0.04 -0.09 -0.32 -0.04 2.34 1.93 5bj3D1 ALA 278 H -0.26 0.35 -0.23 -0.55 8.40 7.72 5bj3D1 ALA 278 HA -0.32 -0.02 0.37 -0.75 4.34 3.62 5bj3D1 ALA 278 HB3 -0.77 0.03 0.07 -0.04 1.41 0.69 5bj3D1 LEU 279 H -0.18 0.38 -0.36 -0.55 8.37 7.66 5bj3D1 LEU 279 HA -0.12 0.11 0.58 -0.75 4.35 4.17 5bj3D1 LEU 279 HB2 -0.14 0.06 0.05 -0.04 1.64 1.57 5bj3D1 LEU 279 HB3 -0.14 -0.01 -0.05 -0.04 1.64 1.40 5bj3D1 LEU 279 HG -0.15 0.08 -0.10 -0.04 1.64 1.44 5bj3D1 LEU 279 HD13 -0.35 -0.02 -0.19 -0.04 0.93 0.33 5bj3D1 LEU 279 HD23 -0.04 -0.01 -0.14 -0.04 0.89 0.66 5bj3D1 THR 280 H -0.09 0.48 -0.01 -0.55 8.28 8.12 5bj3D1 THR 280 HA -0.05 0.14 0.71 -0.75 4.39 4.43 5bj3D1 THR 280 HB -0.02 -0.05 0.05 -0.04 4.32 4.25 5bj3D1 THR 280 HG23 -0.04 0.02 0.01 -0.04 1.22 1.16 5bj3D1 ASN 281 H -0.05 0.64 -0.10 -0.55 8.53 8.47 5bj3D1 ASN 281 HA -0.05 0.09 0.73 -0.75 4.76 4.77 5bj3D1 ASN 281 HB2 0.00 0.04 0.13 -0.04 2.88 3.01 5bj3D1 ASN 281 HB3 0.01 0.08 0.20 -0.04 2.79 3.04 5bj3D1 ASN 281 HD21 -0.10 -0.00 0.04 -0.04 7.03 6.92 5bj3D1 ASN 281 HD22 0.00 0.06 0.03 -0.04 7.74 7.80 5bj3D1 GLN 282 H -0.05 0.50 -0.34 -0.55 8.47 8.03 5bj3D1 GLN 282 HA -0.05 0.14 0.28 -0.75 4.36 3.96 5bj3D1 GLN 282 HB2 -0.04 -0.04 0.07 -0.04 2.15 2.10 5bj3D1 GLN 282 HB3 -0.03 0.00 0.01 -0.04 2.02 1.96 5bj3D1 GLN 282 HG2 -0.03 0.05 0.02 -0.04 2.40 2.41 5bj3D1 GLN 282 HG3 -0.04 0.11 -0.02 -0.04 2.39 2.39 5bj3D1 GLN 282 HE21 -0.02 -0.03 0.03 -0.04 6.97 6.91 5bj3D1 GLN 282 HE22 -0.03 0.08 0.08 -0.04 7.69 7.78 5bj3D1 GLU 283 H -0.07 0.11 -0.22 -0.55 8.60 7.87 5bj3D1 GLU 283 HA -0.05 0.12 0.45 -0.75 4.29 4.05 5bj3D1 GLU 283 HB2 -0.05 0.05 0.10 -0.04 2.09 2.14 5bj3D1 GLU 283 HB3 -0.08 -0.07 0.09 -0.04 1.99 1.89 5bj3D1 GLU 283 HG2 -0.07 -0.00 -0.19 -0.04 2.34 2.04 5bj3D1 GLU 283 HG3 -0.04 0.03 0.02 -0.04 2.34 2.31 5bj3D1 ALA 284 H -0.20 0.13 -0.10 -0.55 8.40 7.68 5bj3D1 ALA 284 HA -0.20 0.07 0.45 -0.75 4.34 3.89 5bj3D1 ALA 284 HB3 -0.69 0.02 0.09 -0.04 1.41 0.79 5bj3D1 SER 285 H -0.21 0.52 -0.17 -0.55 8.46 8.05 5bj3D1 SER 285 HA 0.11 -0.00 0.53 -0.75 4.49 4.37 5bj3D1 SER 285 HB2 -0.06 0.07 0.09 -0.04 3.95 4.01 5bj3D1 SER 285 HB3 0.02 -0.04 0.03 -0.04 3.93 3.89 5bj3D1 ARG 286 H -0.04 0.60 -0.09 -0.55 8.46 8.38 5bj3D1 ARG 286 HA -0.02 0.02 0.43 -0.75 4.34 4.02 5bj3D1 ARG 286 HB2 -0.03 0.30 0.25 -0.04 1.90 2.38 5bj3D1 ARG 286 HB3 -0.03 0.03 0.17 -0.04 1.80 1.93 5bj3D1 ARG 286 HG2 -0.02 -0.06 0.04 -0.04 1.67 1.59 5bj3D1 ARG 286 HG3 -0.02 0.01 0.06 -0.04 1.67 1.68 5bj3D1 ARG 286 HD2 -0.02 -0.03 -0.04 -0.04 3.22 3.10 5bj3D1 ARG 286 HD3 -0.01 0.00 0.00 -0.04 3.22 3.17 5bj3D1 ALA 287 H -0.03 0.43 -0.21 -0.55 8.40 8.04 5bj3D1 ALA 287 HA -0.03 0.02 0.39 -0.75 4.34 3.96 5bj3D1 ALA 287 HB3 -0.03 0.04 0.11 -0.04 1.41 1.49 5bj3D1 PHE 288 H 0.14 0.35 -0.23 -0.55 8.34 8.04 5bj3D1 PHE 288 HA -0.09 -0.01 0.54 -0.75 4.62 4.31 5bj3D1 PHE 288 HB2 0.04 -0.06 0.19 -0.04 3.15 3.27 5bj3D1 PHE 288 HB3 0.08 0.15 0.25 -0.04 3.06 3.49 5bj3D1 PHE 288 HD2 0.04 0.02 0.02 -0.04 7.28 7.32 5bj3D1 PHE 288 HE2 -0.00 0.04 -0.07 -0.04 7.38 7.30 5bj3D1 PHE 288 HZ 0.06 -0.02 -0.17 -0.04 7.32 7.15 5bj3D1 VAL 289 H 0.12 0.65 0.05 -0.55 8.24 8.51 5bj3D1 VAL 289 HA -0.14 0.04 0.47 -0.75 4.13 3.75 5bj3D1 VAL 289 HB -0.05 0.09 0.23 -0.04 2.12 2.35 5bj3D1 VAL 289 HG13 -0.09 -0.01 -0.02 -0.04 0.97 0.81 5bj3D1 VAL 289 HG23 -0.01 0.04 0.06 -0.04 0.95 0.99 5bj3D1 GLU 290 H -0.08 0.62 -0.08 -0.55 8.60 8.52 5bj3D1 GLU 290 HA -0.06 0.05 0.44 -0.75 4.29 3.98 5bj3D1 GLU 290 HB2 -0.07 0.03 0.10 -0.04 2.09 2.11 5bj3D1 GLU 290 HB3 -0.04 -0.05 0.07 -0.04 1.99 1.93 5bj3D1 GLU 290 HG2 -0.04 0.63 0.12 -0.04 2.34 3.01 5bj3D1 GLU 290 HG3 -0.03 -0.09 -0.02 -0.04 2.34 2.16 5bj3D1 MET 291 H -0.20 0.48 -0.13 -0.55 8.47 8.07 5bj3D1 MET 291 HA -0.16 -0.00 0.46 -0.75 4.52 4.06 5bj3D1 MET 291 HB2 -0.17 0.01 0.18 -0.04 2.15 2.14 5bj3D1 MET 291 HB3 -0.42 0.13 0.27 -0.04 2.03 1.97 5bj3D1 MET 291 HG2 -0.38 -0.02 -0.29 -0.04 2.63 1.90 5bj3D1 MET 291 HG3 -0.14 -0.04 0.04 -0.04 2.56 2.38 5bj3D1 MET 291 HE3 -0.87 0.01 0.01 -0.04 2.10 1.21 5bj3D1 ALA 292 H -0.66 0.66 -0.02 -0.55 8.40 7.83 5bj3D1 ALA 292 HA -0.90 -0.04 0.49 -0.75 4.34 3.14 5bj3D1 ALA 292 HB3 -0.81 0.02 0.12 -0.04 1.41 0.70 5bj3D1 ARG 293 H -0.18 0.69 -0.01 -0.55 8.46 8.41 5bj3D1 ARG 293 HA 0.30 -0.02 0.37 -0.75 4.34 4.24 5bj3D1 ARG 293 HB2 0.05 0.12 0.22 -0.04 1.90 2.25 5bj3D1 ARG 293 HB3 0.01 0.05 0.21 -0.04 1.80 2.03 5bj3D1 ARG 293 HG2 0.26 -0.09 -0.18 -0.04 1.67 1.62 5bj3D1 ARG 293 HG3 0.14 -0.05 0.01 -0.04 1.67 1.73 5bj3D1 ARG 293 HD2 0.06 -0.08 0.03 -0.04 3.22 3.19 5bj3D1 ARG 293 HD3 0.08 0.16 0.09 -0.04 3.22 3.51 5bj3D1 GLU 294 H -0.07 0.56 -0.17 -0.55 8.60 8.38 5bj3D1 GLU 294 HA 0.04 0.03 0.50 -0.75 4.29 4.11 5bj3D1 GLU 294 HB2 -0.02 0.07 0.16 -0.04 2.09 2.26 5bj3D1 GLU 294 HB3 -0.05 0.09 0.14 -0.04 1.99 2.13 5bj3D1 GLU 294 HG2 -0.01 -0.05 -0.05 -0.04 2.34 2.18 5bj3D1 GLU 294 HG3 0.00 -0.01 0.09 -0.04 2.34 2.37 5bj3D1 ALA 295 H -0.12 0.47 -0.16 -0.55 8.40 8.04 5bj3D1 ALA 295 HA 0.01 -0.02 0.53 -0.75 4.34 4.10 5bj3D1 ALA 295 HB3 0.02 0.02 0.16 -0.04 1.41 1.57 5bj3D1 TYR 296 H -0.07 0.68 -0.01 -0.55 8.29 8.33 5bj3D1 TYR 296 HA 0.18 0.03 0.42 -0.75 4.56 4.44 5bj3D1 TYR 296 HB2 0.34 0.13 0.10 -0.04 3.06 3.59 5bj3D1 TYR 296 HB3 0.39 0.01 -0.05 -0.04 2.98 3.29 5bj3D1 TYR 296 HD2 0.23 0.04 -0.07 -0.04 7.15 7.30 5bj3D1 TYR 296 HE2 0.12 -0.06 -0.04 -0.04 6.85 6.84 5bj3D1 ARG 297 H 0.07 0.59 -0.14 -0.55 8.46 8.42 5bj3D1 ARG 297 HA -0.55 0.04 0.42 -0.75 4.34 3.49 5bj3D1 ARG 297 HB2 0.01 0.13 0.15 -0.04 1.90 2.15 5bj3D1 ARG 297 HB3 -0.02 0.07 0.17 -0.04 1.80 1.98 5bj3D1 ARG 297 HG2 -0.09 -0.08 -0.13 -0.04 1.67 1.33 5bj3D1 ARG 297 HG3 -0.10 0.01 0.06 -0.04 1.67 1.60 5bj3D1 ARG 297 HD2 0.01 -0.03 0.01 -0.04 3.22 3.17 5bj3D1 ARG 297 HD3 0.02 -0.03 0.01 -0.04 3.22 3.18 5bj3D1 ARG 298 H -0.03 0.47 -0.18 -0.55 8.46 8.17 5bj3D1 ARG 298 HA -0.06 0.00 0.42 -0.75 4.34 3.95 5bj3D1 ARG 298 HB2 -0.01 0.18 0.20 -0.04 1.90 2.22 5bj3D1 ARG 298 HB3 -0.02 -0.09 0.03 -0.04 1.80 1.67 5bj3D1 ARG 298 HG2 -0.02 -0.06 0.08 -0.04 1.67 1.63 5bj3D1 ARG 298 HG3 -0.01 0.33 0.17 -0.04 1.67 2.12 5bj3D1 ARG 298 HD2 -0.00 -0.01 0.06 -0.04 3.22 3.23 5bj3D1 ARG 298 HD3 -0.01 -0.06 0.04 -0.04 3.22 3.14 5bj3D1 ARG 299 H -0.01 0.47 -0.14 -0.55 8.46 8.22 5bj3D1 ARG 299 HA -0.06 -0.07 0.47 -0.75 4.34 3.93 5bj3D1 ARG 299 HB2 0.15 0.19 0.22 -0.04 1.90 2.41 5bj3D1 ARG 299 HB3 0.07 -0.05 0.08 -0.04 1.80 1.85 5bj3D1 ARG 299 HG2 0.04 -0.17 0.05 -0.04 1.67 1.55 5bj3D1 ARG 299 HG3 0.06 0.10 0.15 -0.04 1.67 1.94 5bj3D1 ARG 299 HD2 0.32 -0.04 -0.01 -0.04 3.22 3.44 5bj3D1 ARG 299 HD3 0.18 0.23 0.15 -0.04 3.22 3.75 5bj3D1 ARG 300 H -0.37 0.62 -0.14 -0.55 8.46 8.02 5bj3D1 ARG 300 HA -0.98 -0.01 0.39 -0.75 4.34 2.99 5bj3D1 ARG 300 HB2 -0.80 0.05 0.06 -0.04 1.90 1.17 5bj3D1 ARG 300 HB3 -0.42 0.10 0.17 -0.04 1.80 1.62 5bj3D1 ARG 300 HG2 -0.24 -0.10 -0.21 -0.04 1.67 1.08 5bj3D1 ARG 300 HG3 -0.32 -0.00 -0.02 -0.04 1.67 1.28 5bj3D1 ARG 300 HD2 -0.02 0.14 0.02 -0.04 3.22 3.32 5bj3D1 ARG 300 HD3 -0.13 -0.00 -0.07 -0.04 3.22 2.97 5bj3D1 ASP 301 H -0.20 0.59 -0.05 -0.55 8.40 8.19 5bj3D1 ASP 301 HA -0.10 0.01 0.40 -0.75 4.63 4.18 5bj3D1 ASP 301 HB2 -0.08 0.10 0.17 -0.04 2.71 2.85 5bj3D1 ASP 301 HB3 -0.06 -0.07 0.04 -0.04 2.70 2.57 5bj3D1 LEU 302 H -0.10 0.56 -0.15 -0.55 8.37 8.13 5bj3D1 LEU 302 HA -0.05 -0.02 0.38 -0.75 4.35 3.91 5bj3D1 LEU 302 HB2 -0.05 0.06 0.14 -0.04 1.64 1.75 5bj3D1 LEU 302 HB3 -0.07 0.11 0.18 -0.04 1.64 1.82 5bj3D1 LEU 302 HG -0.03 -0.04 0.02 -0.04 1.64 1.55 5bj3D1 LEU 302 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.85 5bj3D1 LEU 302 HD23 -0.04 -0.01 -0.27 -0.04 0.89 0.53 5bj3D1 LEU 303 H -0.13 0.63 -0.12 -0.55 8.37 8.20 5bj3D1 LEU 303 HA -0.03 -0.02 0.34 -0.75 4.35 3.88 5bj3D1 LEU 303 HB2 -0.14 0.25 0.18 -0.04 1.64 1.88 5bj3D1 LEU 303 HB3 -0.09 0.05 0.03 -0.04 1.64 1.59 5bj3D1 LEU 303 HG 0.01 -0.04 -0.03 -0.04 1.64 1.53 5bj3D1 LEU 303 HD13 0.12 -0.01 -0.17 -0.04 0.93 0.83 5bj3D1 LEU 303 HD23 0.06 -0.01 -0.06 -0.04 0.89 0.83 5bj3D1 LEU 304 H -0.09 0.73 -0.04 -0.55 8.37 8.43 5bj3D1 LEU 304 HA 0.01 -0.00 0.36 -0.75 4.35 3.97 5bj3D1 LEU 304 HB2 -0.05 0.08 0.13 -0.04 1.64 1.76 5bj3D1 LEU 304 HB3 -0.01 -0.06 0.00 -0.04 1.64 1.53 5bj3D1 LEU 304 HG -0.08 0.15 0.05 -0.04 1.64 1.71 5bj3D1 LEU 304 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.83 5bj3D1 LEU 304 HD23 0.03 -0.00 -0.08 -0.04 0.89 0.80 5bj3D1 GLU 305 H -0.03 0.61 -0.15 -0.55 8.60 8.48 5bj3D1 GLU 305 HA -0.00 -0.02 0.42 -0.75 4.29 3.94 5bj3D1 GLU 305 HB2 -0.02 0.14 0.17 -0.04 2.09 2.34 5bj3D1 GLU 305 HB3 -0.01 -0.08 0.02 -0.04 1.99 1.88 5bj3D1 GLU 305 HG2 -0.01 -0.08 0.04 -0.04 2.34 2.25 5bj3D1 GLU 305 HG3 -0.03 0.20 0.11 -0.04 2.34 2.59 5bj3D1 GLY 306 H -0.00 0.51 -0.12 -0.55 8.43 8.27 5bj3D1 GLY 306 HA2 0.02 -0.02 0.38 -0.51 4.01 3.87 5bj3D1 GLY 306 HA3 0.02 0.06 0.31 -0.51 4.01 3.89 5bj3D1 LEU 307 H 0.05 0.54 -0.13 -0.55 8.37 8.28 5bj3D1 LEU 307 HA 0.11 0.01 0.41 -0.75 4.35 4.11 5bj3D1 LEU 307 HB2 0.05 0.09 0.12 -0.04 1.64 1.86 5bj3D1 LEU 307 HB3 0.07 0.07 -0.03 -0.04 1.64 1.70 5bj3D1 LEU 307 HG 0.10 0.24 -0.03 -0.04 1.64 1.91 5bj3D1 LEU 307 HD13 0.10 -0.02 -0.17 -0.04 0.93 0.80 5bj3D1 LEU 307 HD23 0.27 -0.03 -0.09 -0.04 0.89 1.00 5bj3D1 THR 308 H 0.03 0.60 -0.06 -0.55 8.28 8.30 5bj3D1 THR 308 HA 0.02 0.02 0.37 -0.75 4.39 4.05 5bj3D1 THR 308 HB 0.01 0.12 0.19 -0.04 4.32 4.60 5bj3D1 THR 308 HG23 0.01 -0.03 -0.09 -0.04 1.22 1.07 5bj3D1 ALA 309 H 0.02 0.61 -0.14 -0.55 8.40 8.35 5bj3D1 ALA 309 HA 0.01 -0.03 0.39 -0.75 4.34 3.96 5bj3D1 ALA 309 HB3 0.02 0.02 0.10 -0.04 1.41 1.50 5bj3D1 LEU 310 H 0.04 0.36 -0.40 -0.55 8.37 7.83 5bj3D1 LEU 310 HA 0.03 0.07 0.62 -0.75 4.35 4.31 5bj3D1 LEU 310 HB2 0.06 0.06 0.11 -0.04 1.64 1.83 5bj3D1 LEU 310 HB3 0.05 -0.05 0.06 -0.04 1.64 1.66 5bj3D1 LEU 310 HG 0.07 0.15 0.02 -0.04 1.64 1.83 5bj3D1 LEU 310 HD13 0.17 -0.00 -0.11 -0.04 0.93 0.95 5bj3D1 LEU 310 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.86 5bj3D1 GLY 311 H 0.02 0.41 -0.39 -0.55 8.43 7.92 5bj3D1 GLY 311 HA2 0.01 0.00 0.29 -0.51 4.01 3.80 5bj3D1 GLY 311 HA3 0.01 0.02 0.50 -0.51 4.01 4.03 5bj3D1 LEU 312 H 0.02 0.61 -0.08 -0.55 8.37 8.37 5bj3D1 LEU 312 HA -0.01 0.07 0.73 -0.75 4.35 4.39 5bj3D1 LEU 312 HB2 0.02 -0.04 0.08 -0.04 1.64 1.66 5bj3D1 LEU 312 HB3 -0.03 -0.00 -0.06 -0.04 1.64 1.52 5bj3D1 LEU 312 HG -0.01 0.08 -0.26 -0.04 1.64 1.41 5bj3D1 LEU 312 HD13 -0.08 -0.01 -0.08 -0.04 0.93 0.71 5bj3D1 LEU 312 HD23 -0.09 0.01 -0.08 -0.04 0.89 0.68 5bj3D1 LYS 313 H 0.00 0.15 0.18 -0.55 8.42 8.19 5bj3D1 LYS 313 HA 0.03 0.10 0.50 -0.75 4.32 4.20 5bj3D1 LYS 313 HB2 0.02 -0.06 0.16 -0.04 1.87 1.95 5bj3D1 LYS 313 HB3 0.04 -0.03 -0.01 -0.04 1.79 1.75 5bj3D1 LYS 313 HG2 0.02 -0.01 -0.00 -0.04 1.46 1.42 5bj3D1 LYS 313 HG3 0.01 0.11 -0.03 -0.04 1.46 1.51 5bj3D1 LYS 313 HD2 0.01 -0.06 0.02 -0.04 1.69 1.61 5bj3D1 LYS 313 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 5bj3D1 LYS 313 HE2 -0.01 0.14 0.07 -0.04 2.99 3.16 5bj3D1 LYS 313 HE3 -0.01 -0.03 0.12 -0.04 2.99 3.02 5bj3D1 ALA 314 H 0.06 0.25 0.12 -0.55 8.40 8.28 5bj3D1 ALA 314 HA 0.14 0.14 0.64 -0.75 4.34 4.50 5bj3D1 ALA 314 HB3 0.08 0.03 -0.14 -0.04 1.41 1.35 5bj3D1 VAL 315 H 0.18 0.17 0.16 -0.55 8.24 8.21 5bj3D1 VAL 315 HA 0.07 0.02 0.62 -0.75 4.13 4.10 5bj3D1 VAL 315 HB 0.31 0.01 0.09 -0.04 2.12 2.49 5bj3D1 VAL 315 HG13 0.12 0.03 -0.10 -0.04 0.97 0.98 5bj3D1 VAL 315 HG23 -0.03 -0.02 0.05 -0.04 0.95 0.91 5bj3D1 ARG 316 H 0.06 0.06 0.18 -0.55 8.46 8.21 5bj3D1 ARG 316 HA 0.06 0.13 0.47 -0.75 4.34 4.24 5bj3D1 ARG 316 HB2 0.04 -0.01 0.13 -0.04 1.90 2.02 5bj3D1 ARG 316 HB3 0.05 -0.08 0.16 -0.04 1.80 1.89 5bj3D1 ARG 316 HG2 0.06 0.07 -0.22 -0.04 1.67 1.53 5bj3D1 ARG 316 HG3 0.03 0.05 0.01 -0.04 1.67 1.72 5bj3D1 ARG 316 HD2 0.02 -0.02 0.00 -0.04 3.22 3.18 5bj3D1 ARG 316 HD3 0.03 -0.06 -0.00 -0.04 3.22 3.15 5bj3D1 PRO 317 HA 0.11 0.03 0.53 -0.51 4.44 4.59 5bj3D1 PRO 317 HB2 0.15 0.06 0.16 -0.04 2.28 2.60 5bj3D1 PRO 317 HB3 0.11 0.19 0.27 -0.04 2.02 2.55 5bj3D1 PRO 317 HG2 0.14 -0.07 0.08 -0.04 2.03 2.15 5bj3D1 PRO 317 HG3 0.21 0.10 0.11 -0.04 2.03 2.40 5bj3D1 PRO 317 HD2 0.06 -0.02 0.24 -0.04 3.68 3.91 5bj3D1 PRO 317 HD3 0.10 0.31 0.32 -0.04 3.65 4.33 5bj3D1 SER 318 H 0.09 0.45 0.32 -0.55 8.46 8.78 5bj3D1 SER 318 HA 0.21 0.16 0.93 -0.75 4.49 5.03 5bj3D1 SER 318 HB2 0.07 -0.06 0.15 -0.04 3.95 4.07 5bj3D1 SER 318 HB3 0.07 0.05 0.24 -0.04 3.93 4.25 5bj3D1 GLY 319 H 0.06 0.45 0.27 -0.55 8.43 8.66 5bj3D1 GLY 319 HA2 -0.35 0.22 0.84 -0.51 4.01 4.21 5bj3D1 GLY 319 HA3 -0.14 -0.08 0.34 -0.51 4.01 3.62 5bj3D1 ALA 320 H -0.28 0.48 0.27 -0.55 8.40 8.33 5bj3D1 ALA 320 HA -0.70 -0.05 0.29 -0.75 4.34 3.13 5bj3D1 ALA 320 HB3 -0.92 0.01 -0.00 -0.04 1.41 0.46 5bj3D1 PHE 321 H -1.63 0.07 0.02 -0.55 8.34 6.24 5bj3D1 PHE 321 HA -1.07 0.29 0.58 -0.75 4.62 3.67 5bj3D1 PHE 321 HB2 -1.07 -0.14 0.02 -0.04 3.15 1.92 5bj3D1 PHE 321 HB3 -0.99 0.11 -0.10 -0.04 3.06 2.03 5bj3D1 PHE 321 HD2 -1.01 0.06 -0.18 -0.04 7.28 6.12 5bj3D1 PHE 321 HE2 -0.11 0.03 -0.21 -0.04 7.38 7.06 5bj3D1 PHE 321 HZ 0.03 -0.00 -0.35 -0.04 7.32 6.96 5bj3D1 TYR 322 H -0.34 0.28 -0.00 -0.55 8.29 7.68 5bj3D1 TYR 322 HA -0.10 0.36 1.08 -0.75 4.56 5.15 5bj3D1 TYR 322 HB2 -0.23 -0.00 -0.14 -0.04 3.06 2.64 5bj3D1 TYR 322 HB3 -0.16 0.08 0.01 -0.04 2.98 2.87 5bj3D1 TYR 322 HD2 -0.28 0.13 -0.08 -0.04 7.15 6.88 5bj3D1 TYR 322 HE2 -0.23 0.11 -0.06 -0.04 6.85 6.63 5bj3D1 VAL 323 H 0.15 0.48 0.29 -0.55 8.24 8.61 5bj3D1 VAL 323 HA 0.11 0.24 0.77 -0.75 4.13 4.49 5bj3D1 VAL 323 HB 0.17 -0.09 0.03 -0.04 2.12 2.19 5bj3D1 VAL 323 HG13 0.11 0.02 -0.21 -0.04 0.97 0.85 5bj3D1 VAL 323 HG23 0.29 -0.00 -0.28 -0.04 0.95 0.91 5bj3D1 LEU 324 H 0.03 0.27 0.16 -0.55 8.37 8.28 5bj3D1 LEU 324 HA -0.01 0.17 0.92 -0.75 4.35 4.67 5bj3D1 LEU 324 HB2 -0.12 0.02 0.16 -0.04 1.64 1.66 5bj3D1 LEU 324 HB3 -0.03 -0.03 -0.06 -0.04 1.64 1.47 5bj3D1 LEU 324 HG -0.32 0.11 -0.29 -0.04 1.64 1.09 5bj3D1 LEU 324 HD13 -0.62 -0.01 -0.12 -0.04 0.93 0.13 5bj3D1 LEU 324 HD23 -0.18 -0.01 -0.21 -0.04 0.89 0.45 5bj3D1 MET 325 H 0.09 0.66 0.35 -0.55 8.47 9.02 5bj3D1 MET 325 HA 0.11 0.27 0.99 -0.75 4.52 5.14 5bj3D1 MET 325 HB2 0.08 -0.01 -0.07 -0.04 2.15 2.11 5bj3D1 MET 325 HB3 0.03 -0.07 0.06 -0.04 2.03 2.01 5bj3D1 MET 325 HG2 -0.04 0.08 -0.35 -0.04 2.63 2.28 5bj3D1 MET 325 HG3 0.02 0.10 -0.11 -0.04 2.56 2.53 5bj3D1 MET 325 HE3 -0.33 -0.02 -0.17 -0.04 2.10 1.55 5bj3D1 ASP 326 H 0.06 0.71 0.28 -0.55 8.40 8.90 5bj3D1 ASP 326 HA -0.41 0.14 0.67 -0.75 4.63 4.27 5bj3D1 ASP 326 HB2 0.02 -0.01 0.09 -0.04 2.71 2.77 5bj3D1 ASP 326 HB3 -0.03 -0.03 0.25 -0.04 2.70 2.84 5bj3D1 THR 327 H -0.18 0.53 0.27 -0.55 8.28 8.35 5bj3D1 THR 327 HA -0.09 0.25 0.71 -0.75 4.39 4.51 5bj3D1 THR 327 HB -0.06 -0.06 0.07 -0.04 4.32 4.23 5bj3D1 THR 327 HG23 -0.06 0.04 -0.17 -0.04 1.22 0.99 5bj3D1 SER 328 H -0.10 0.08 -0.26 -0.55 8.46 7.63 5bj3D1 SER 328 HA -0.04 0.08 0.32 -0.75 4.49 4.09 5bj3D1 SER 328 HB2 -0.04 0.06 0.06 -0.04 3.95 3.99 5bj3D1 SER 328 HB3 -0.03 0.01 -0.02 -0.04 3.93 3.85 5bj3D1 PRO 329 HA -0.03 0.08 0.46 -0.51 4.44 4.45 5bj3D1 PRO 329 HB2 -0.03 0.09 -0.02 -0.04 2.28 2.28 5bj3D1 PRO 329 HB3 -0.02 -0.01 0.06 -0.04 2.02 2.01 5bj3D1 PRO 329 HG2 -0.06 0.04 -0.08 -0.04 2.03 1.89 5bj3D1 PRO 329 HG3 -0.04 0.10 0.01 -0.04 2.03 2.06 5bj3D1 PRO 329 HD2 -0.06 0.03 -0.14 -0.04 3.68 3.47 5bj3D1 PRO 329 HD3 -0.04 0.07 0.05 -0.04 3.65 3.69 5bj3D1 ILE 330 H -0.06 0.29 -0.43 -0.55 8.25 7.50 5bj3D1 ILE 330 HA -0.04 0.21 0.66 -0.75 4.18 4.26 5bj3D1 ILE 330 HB -0.06 -0.06 0.10 -0.04 1.89 1.83 5bj3D1 ILE 330 HG12 -0.10 -0.05 -0.06 -0.04 1.49 1.24 5bj3D1 ILE 330 HG13 -0.16 -0.07 -0.05 -0.04 1.21 0.89 5bj3D1 ILE 330 HG23 -0.05 0.00 -0.04 -0.04 0.93 0.80 5bj3D1 ILE 330 HD13 -0.14 0.03 -0.15 -0.04 0.88 0.58 5bj3D1 ALA 331 H -0.03 0.58 0.13 -0.55 8.40 8.53 5bj3D1 ALA 331 HA -0.01 0.17 0.49 -0.75 4.34 4.24 5bj3D1 ALA 331 HB3 -0.01 -0.00 -0.13 -0.04 1.41 1.22 5bj3D1 PRO 332 HA -0.01 0.15 0.47 -0.51 4.44 4.54 5bj3D1 PRO 332 HB2 -0.00 -0.02 0.04 -0.04 2.28 2.26 5bj3D1 PRO 332 HB3 -0.01 0.07 0.12 -0.04 2.02 2.17 5bj3D1 PRO 332 HG2 -0.00 -0.08 0.06 -0.04 2.03 1.97 5bj3D1 PRO 332 HG3 -0.00 0.06 0.08 -0.04 2.03 2.13 5bj3D1 PRO 332 HD2 -0.00 0.09 0.22 -0.04 3.68 3.95 5bj3D1 PRO 332 HD3 -0.01 0.20 0.15 -0.04 3.65 3.96 5bj3D1 ASP 333 H 0.00 0.16 -0.28 -0.55 8.40 7.73 5bj3D1 ASP 333 HA 0.03 0.17 0.58 -0.75 4.63 4.65 5bj3D1 ASP 333 HB2 0.05 -0.11 0.14 -0.04 2.71 2.76 5bj3D1 ASP 333 HB3 0.02 0.23 -0.10 -0.04 2.70 2.80 5bj3D1 GLU 334 H 0.07 0.09 0.17 -0.55 8.60 8.39 5bj3D1 GLU 334 HA 0.02 0.16 0.24 -0.75 4.29 3.97 5bj3D1 GLU 334 HB2 0.08 -0.03 0.00 -0.04 2.09 2.10 5bj3D1 GLU 334 HB3 0.06 0.22 0.11 -0.04 1.99 2.34 5bj3D1 GLU 334 HG2 0.11 0.28 0.21 -0.04 2.34 2.90 5bj3D1 GLU 334 HG3 0.10 -0.15 0.27 -0.04 2.34 2.52 5bj3D1 VAL 335 H 0.06 0.08 -0.15 -0.55 8.24 7.68 5bj3D1 VAL 335 HA 0.04 0.11 0.49 -0.75 4.13 4.02 5bj3D1 VAL 335 HB 0.03 -0.02 0.07 -0.04 2.12 2.15 5bj3D1 VAL 335 HG13 0.03 0.04 -0.07 -0.04 0.97 0.92 5bj3D1 VAL 335 HG23 0.06 0.00 0.05 -0.04 0.95 1.02 5bj3D1 ARG 336 H 0.02 0.08 -0.15 -0.55 8.46 7.86 5bj3D1 ARG 336 HA 0.01 0.09 0.40 -0.75 4.34 4.09 5bj3D1 ARG 336 HB2 0.01 0.01 0.08 -0.04 1.90 1.95 5bj3D1 ARG 336 HB3 0.01 0.10 0.04 -0.04 1.80 1.90 5bj3D1 ARG 336 HG2 0.01 -0.13 0.05 -0.04 1.67 1.56 5bj3D1 ARG 336 HG3 0.01 0.04 0.04 -0.04 1.67 1.71 5bj3D1 ARG 336 HD2 0.01 0.07 0.02 -0.04 3.22 3.28 5bj3D1 ARG 336 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.18 5bj3D1 ALA 337 H 0.01 0.45 -0.19 -0.55 8.40 8.12 5bj3D1 ALA 337 HA -0.01 0.12 0.31 -0.75 4.34 4.00 5bj3D1 ALA 337 HB3 -0.02 0.02 -0.02 -0.04 1.41 1.35 5bj3D1 ALA 338 H 0.02 0.55 -0.18 -0.55 8.40 8.24 5bj3D1 ALA 338 HA 0.03 0.03 0.38 -0.75 4.34 4.02 5bj3D1 ALA 338 HB3 0.04 0.01 0.12 -0.04 1.41 1.54 5bj3D1 GLU 339 H 0.02 0.41 -0.21 -0.55 8.60 8.27 5bj3D1 GLU 339 HA 0.02 0.02 0.48 -0.75 4.29 4.06 5bj3D1 GLU 339 HB2 0.02 0.12 0.20 -0.04 2.09 2.39 5bj3D1 GLU 339 HB3 0.02 -0.03 0.03 -0.04 1.99 1.97 5bj3D1 GLU 339 HG2 0.02 -0.03 0.04 -0.04 2.34 2.33 5bj3D1 GLU 339 HG3 0.02 0.16 0.10 -0.04 2.34 2.58 5bj3D1 ARG 340 H 0.01 0.55 -0.06 -0.55 8.46 8.40 5bj3D1 ARG 340 HA 0.02 0.01 0.43 -0.75 4.34 4.04 5bj3D1 ARG 340 HB2 -0.00 0.06 0.16 -0.04 1.90 2.08 5bj3D1 ARG 340 HB3 0.01 0.05 -0.02 -0.04 1.80 1.79 5bj3D1 ARG 340 HG2 0.01 -0.07 0.06 -0.04 1.67 1.62 5bj3D1 ARG 340 HG3 0.00 0.03 0.03 -0.04 1.67 1.69 5bj3D1 ARG 340 HD2 -0.00 -0.06 0.05 -0.04 3.22 3.17 5bj3D1 ARG 340 HD3 -0.01 0.09 -0.01 -0.04 3.22 3.25 5bj3D1 LEU 341 H 0.02 0.51 -0.14 -0.55 8.37 8.21 5bj3D1 LEU 341 HA 0.08 0.06 0.40 -0.75 4.35 4.14 5bj3D1 LEU 341 HB2 0.06 0.06 0.10 -0.04 1.64 1.83 5bj3D1 LEU 341 HB3 0.16 -0.03 -0.00 -0.04 1.64 1.73 5bj3D1 LEU 341 HG -0.03 0.14 0.05 -0.04 1.64 1.77 5bj3D1 LEU 341 HD13 -0.08 -0.04 -0.14 -0.04 0.93 0.63 5bj3D1 LEU 341 HD23 -0.02 -0.00 -0.07 -0.04 0.89 0.75 5bj3D1 LEU 342 H 0.04 0.34 -0.32 -0.55 8.37 7.89 5bj3D1 LEU 342 HA 0.05 0.04 0.37 -0.75 4.35 4.05 5bj3D1 LEU 342 HB2 0.04 0.18 0.27 -0.04 1.64 2.08 5bj3D1 LEU 342 HB3 0.03 0.02 0.06 -0.04 1.64 1.71 5bj3D1 LEU 342 HG 0.04 -0.04 0.07 -0.04 1.64 1.67 5bj3D1 LEU 342 HD13 0.03 -0.02 0.01 -0.04 0.93 0.90 5bj3D1 LEU 342 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.83 5bj3D1 GLU 343 H 0.03 0.52 -0.10 -0.55 8.60 8.50 5bj3D1 GLU 343 HA 0.02 -0.04 0.41 -0.75 4.29 3.93 5bj3D1 GLU 343 HB2 0.02 0.22 0.14 -0.04 2.09 2.43 5bj3D1 GLU 343 HB3 0.02 -0.08 0.07 -0.04 1.99 1.96 5bj3D1 GLU 343 HG2 0.02 0.45 0.18 -0.04 2.34 2.95 5bj3D1 GLU 343 HG3 0.02 -0.07 0.04 -0.04 2.34 2.28 5bj3D1 ALA 344 H 0.05 0.31 -0.43 -0.55 8.40 7.79 5bj3D1 ALA 344 HA 0.04 0.05 0.48 -0.75 4.34 4.15 5bj3D1 ALA 344 HB3 0.07 0.01 0.05 -0.04 1.41 1.50 5bj3D1 GLY 345 H 0.04 0.43 -0.56 -0.55 8.43 7.79 5bj3D1 GLY 345 HA2 0.03 0.01 0.28 -0.51 4.01 3.82 5bj3D1 GLY 345 HA3 0.02 0.07 0.62 -0.51 4.01 4.21 5bj3D1 VAL 346 H 0.07 0.61 0.08 -0.55 8.24 8.45 5bj3D1 VAL 346 HA 0.04 0.23 1.00 -0.75 4.13 4.64 5bj3D1 VAL 346 HB 0.21 -0.02 -0.02 -0.04 2.12 2.25 5bj3D1 VAL 346 HG13 0.12 -0.02 -0.20 -0.04 0.97 0.83 5bj3D1 VAL 346 HG23 0.01 0.02 -0.24 -0.04 0.95 0.71 5bj3D1 ALA 347 H 0.05 0.64 0.23 -0.55 8.40 8.77 5bj3D1 ALA 347 HA 0.06 0.14 0.74 -0.75 4.34 4.53 5bj3D1 ALA 347 HB3 0.04 -0.04 0.01 -0.04 1.41 1.39 5bj3D1 VAL 348 H 0.07 0.28 0.17 -0.55 8.24 8.22 5bj3D1 VAL 348 HA 0.10 0.20 0.69 -0.75 4.13 4.37 5bj3D1 VAL 348 HB 0.08 -0.04 -0.11 -0.04 2.12 2.02 5bj3D1 VAL 348 HG13 0.09 0.02 -0.14 -0.04 0.97 0.90 5bj3D1 VAL 348 HG23 0.18 0.03 -0.38 -0.04 0.95 0.74 5bj3D1 VAL 349 H 0.09 0.56 0.20 -0.55 8.24 8.54 5bj3D1 VAL 349 HA 0.09 0.21 0.94 -0.75 4.13 4.62 5bj3D1 VAL 349 HB 0.12 0.01 0.20 -0.04 2.12 2.41 5bj3D1 VAL 349 HG13 0.28 0.01 -0.09 -0.04 0.97 1.12 5bj3D1 VAL 349 HG23 0.12 0.02 -0.02 -0.04 0.95 1.02 5bj3D1 PRO 350 HA 0.07 0.09 0.60 -0.51 4.44 4.69 5bj3D1 PRO 350 HB2 0.06 -0.17 0.01 -0.04 2.28 2.14 5bj3D1 PRO 350 HB3 0.05 0.13 0.02 -0.04 2.02 2.18 5bj3D1 PRO 350 HG2 0.05 -0.04 0.15 -0.04 2.03 2.15 5bj3D1 PRO 350 HG3 0.04 0.09 0.11 -0.04 2.03 2.22 5bj3D1 PRO 350 HD2 0.07 0.12 0.31 -0.04 3.68 4.13 5bj3D1 PRO 350 HD3 0.06 0.25 0.16 -0.04 3.65 4.07 5bj3D1 GLY 351 H 0.08 0.57 0.43 -0.55 8.43 8.96 5bj3D1 GLY 351 HA2 0.28 0.07 0.38 -0.51 4.01 4.23 5bj3D1 GLY 351 HA3 0.04 0.31 0.35 -0.51 4.01 4.20 5bj3D1 THR 352 H 0.04 0.09 -0.56 -0.55 8.28 7.30 5bj3D1 THR 352 HA -0.18 0.02 0.23 -0.75 4.39 3.71 5bj3D1 THR 352 HB 0.03 0.05 0.05 -0.04 4.32 4.40 5bj3D1 THR 352 HG23 0.24 0.02 -0.04 -0.04 1.22 1.40 5bj3D1 ASP 353 H -0.10 0.21 -0.08 -0.55 8.40 7.88 5bj3D1 ASP 353 HA -0.10 0.14 0.44 -0.75 4.63 4.36 5bj3D1 ASP 353 HB2 -0.37 0.02 0.04 -0.04 2.71 2.36 5bj3D1 ASP 353 HB3 -0.30 0.02 0.08 -0.04 2.70 2.47 5bj3D1 PHE 354 H -0.07 0.18 -0.58 -0.55 8.34 7.32 5bj3D1 PHE 354 HA -0.16 0.29 0.72 -0.75 4.62 4.71 5bj3D1 PHE 354 HB2 -0.23 0.03 0.04 -0.04 3.15 2.94 5bj3D1 PHE 354 HB3 -0.24 -0.02 0.09 -0.04 3.06 2.86 5bj3D1 PHE 354 HD2 -0.07 0.21 0.02 -0.04 7.28 7.40 5bj3D1 PHE 354 HE2 0.01 -0.02 -0.08 -0.04 7.38 7.25 5bj3D1 PHE 354 HZ -0.05 0.03 -0.06 -0.04 7.32 7.20 5bj3D1 ALA 355 H -0.37 0.41 -0.26 -0.55 8.40 7.64 5bj3D1 ALA 355 HA -0.84 0.06 0.32 -0.75 4.34 3.12 5bj3D1 ALA 355 HB3 -0.45 0.04 0.12 -0.04 1.41 1.08 5bj3D1 ALA 356 H -0.36 0.54 -0.18 -0.55 8.40 7.86 5bj3D1 ALA 356 HA -0.16 0.21 0.71 -0.75 4.34 4.35 5bj3D1 ALA 356 HB3 -0.18 -0.01 0.02 -0.04 1.41 1.20 5bj3D1 PHE 357 H -0.22 0.28 -0.30 -0.55 8.34 7.55 5bj3D1 PHE 357 HA 0.07 -0.09 0.45 -0.75 4.62 4.30 5bj3D1 PHE 357 HB2 0.07 0.08 0.03 -0.04 3.15 3.29 5bj3D1 PHE 357 HB3 0.05 -0.03 0.06 -0.04 3.06 3.09 5bj3D1 PHE 357 HD2 0.03 -0.03 -0.00 -0.04 7.28 7.24 5bj3D1 PHE 357 HE2 0.02 0.02 0.02 -0.04 7.38 7.40 5bj3D1 PHE 357 HZ 0.02 0.05 0.02 -0.04 7.32 7.38 5bj3D1 GLY 358 H 0.18 -0.06 0.23 -0.55 8.43 8.25 5bj3D1 GLY 358 HA2 0.01 -0.03 0.33 -0.51 4.01 3.81 5bj3D1 GLY 358 HA3 0.00 0.18 0.51 -0.51 4.01 4.19 5bj3D1 HIS 359 H 0.15 0.20 -0.22 -0.55 8.41 8.00 5bj3D1 HIS 359 HA 0.02 0.30 0.99 -0.75 4.63 5.19 5bj3D1 HIS 359 HB2 -0.01 0.08 -0.15 -0.04 3.26 3.14 5bj3D1 HIS 359 HB3 -0.01 0.01 -0.13 -0.04 3.20 3.03 5bj3D1 HIS 359 HD2 0.09 0.04 -0.52 -0.04 6.97 6.53 5bj3D1 HIS 359 HE1 0.10 -0.03 -0.07 -0.04 7.75 7.72 5bj3D1 VAL 360 H 0.08 0.69 0.33 -0.55 8.24 8.79 5bj3D1 VAL 360 HA 0.05 -0.01 0.92 -0.75 4.13 4.34 5bj3D1 VAL 360 HB 0.01 -0.05 -0.12 -0.04 2.12 1.92 5bj3D1 VAL 360 HG13 0.02 0.03 -0.18 -0.04 0.97 0.80 5bj3D1 VAL 360 HG23 0.04 -0.01 -0.20 -0.04 0.95 0.74 5bj3D1 ARG 361 H 0.03 0.78 0.29 -0.55 8.46 9.00 5bj3D1 ARG 361 HA -0.04 0.23 1.07 -0.75 4.34 4.86 5bj3D1 ARG 361 HB2 -0.33 -0.08 -0.00 -0.04 1.90 1.45 5bj3D1 ARG 361 HB3 -0.10 -0.03 0.14 -0.04 1.80 1.76 5bj3D1 ARG 361 HG2 -0.12 0.12 -0.03 -0.04 1.67 1.59 5bj3D1 ARG 361 HG3 -0.56 -0.09 -0.05 -0.04 1.67 0.94 5bj3D1 ARG 361 HD2 -0.03 -0.03 -0.19 -0.04 3.22 2.93 5bj3D1 ARG 361 HD3 0.08 0.08 -0.29 -0.04 3.22 3.05 5bj3D1 LEU 362 H 0.08 0.80 0.44 -0.55 8.37 9.14 5bj3D1 LEU 362 HA 0.13 0.22 0.97 -0.75 4.35 4.91 5bj3D1 LEU 362 HB2 0.17 0.00 0.10 -0.04 1.64 1.86 5bj3D1 LEU 362 HB3 0.17 0.00 -0.03 -0.04 1.64 1.75 5bj3D1 LEU 362 HG 0.13 0.01 -0.11 -0.04 1.64 1.63 5bj3D1 LEU 362 HD13 0.24 0.00 -0.12 -0.04 0.93 1.01 5bj3D1 LEU 362 HD23 0.24 0.01 -0.14 -0.04 0.89 0.96 5bj3D1 SER 363 H 0.12 0.40 0.25 -0.55 8.46 8.68 5bj3D1 SER 363 HA 0.06 0.35 1.04 -0.75 4.49 5.18 5bj3D1 SER 363 HB2 0.28 0.09 -0.16 -0.04 3.95 4.12 5bj3D1 SER 363 HB3 0.10 -0.14 -0.31 -0.04 3.93 3.54 5bj3D1 TYR 364 H -0.45 0.54 0.06 -0.55 8.29 7.90 5bj3D1 TYR 364 HA -0.02 0.21 0.95 -0.75 4.56 4.94 5bj3D1 TYR 364 HB2 -0.01 -0.04 0.09 -0.04 3.06 3.06 5bj3D1 TYR 364 HB3 0.00 0.03 -0.12 -0.04 2.98 2.85 5bj3D1 TYR 364 HD2 0.03 -0.04 -0.14 -0.04 7.15 6.96 5bj3D1 TYR 364 HE2 -0.01 0.09 -0.22 -0.04 6.85 6.68 5bj3D1 ALA 365 H -0.21 0.18 -0.50 -0.55 8.40 7.32 5bj3D1 ALA 365 HA -0.14 0.15 0.70 -0.75 4.34 4.29 5bj3D1 ALA 365 HB3 -0.79 -0.03 0.04 -0.04 1.41 0.59 5bj3D1 THR 366 H 0.00 0.39 -0.60 -0.55 8.28 7.52 5bj3D1 THR 366 HA -0.08 0.13 0.64 -0.75 4.39 4.32 5bj3D1 THR 366 HB -0.03 -0.15 0.13 -0.04 4.32 4.23 5bj3D1 THR 366 HG23 -0.04 0.04 0.00 -0.04 1.22 1.18 5bj3D1 SER 367 H -0.05 0.12 0.15 -0.55 8.46 8.13 5bj3D1 SER 367 HA -0.05 0.15 0.45 -0.75 4.49 4.29 5bj3D1 SER 367 HB2 -0.03 -0.08 0.16 -0.04 3.95 3.96 5bj3D1 SER 367 HB3 -0.05 0.12 0.15 -0.04 3.93 4.11 5bj3D1 GLU 368 H -0.02 0.20 0.21 -0.55 8.60 8.44 5bj3D1 GLU 368 HA -0.02 0.17 0.45 -0.75 4.29 4.14 5bj3D1 GLU 368 HB2 -0.02 -0.03 0.12 -0.04 2.09 2.11 5bj3D1 GLU 368 HB3 -0.02 0.06 0.06 -0.04 1.99 2.05 5bj3D1 GLU 368 HG2 -0.01 0.07 0.05 -0.04 2.34 2.42 5bj3D1 GLU 368 HG3 -0.01 -0.03 0.13 -0.04 2.34 2.39 5bj3D1 GLU 369 H -0.02 0.04 -0.17 -0.55 8.60 7.90 5bj3D1 GLU 369 HA -0.02 0.12 0.40 -0.75 4.29 4.04 5bj3D1 GLU 369 HB2 -0.02 0.03 0.10 -0.04 2.09 2.15 5bj3D1 GLU 369 HB3 -0.02 -0.06 0.08 -0.04 1.99 1.94 5bj3D1 GLU 369 HG2 -0.02 0.03 -0.22 -0.04 2.34 2.08 5bj3D1 GLU 369 HG3 -0.02 0.03 0.02 -0.04 2.34 2.33 5bj3D1 ASN 370 H -0.03 0.06 -0.22 -0.55 8.53 7.80 5bj3D1 ASN 370 HA -0.04 0.09 0.40 -0.75 4.76 4.46 5bj3D1 ASN 370 HB2 -0.03 0.09 0.07 -0.04 2.88 2.97 5bj3D1 ASN 370 HB3 -0.03 0.06 -0.01 -0.04 2.79 2.77 5bj3D1 ASN 370 HD21 -0.03 0.05 0.08 -0.04 7.03 7.10 5bj3D1 ASN 370 HD22 -0.03 -0.09 0.12 -0.04 7.74 7.70 5bj3D1 LEU 371 H -0.03 0.30 -0.39 -0.55 8.37 7.70 5bj3D1 LEU 371 HA -0.07 0.07 0.43 -0.75 4.35 4.02 5bj3D1 LEU 371 HB2 -0.03 0.09 0.14 -0.04 1.64 1.80 5bj3D1 LEU 371 HB3 -0.04 0.00 -0.01 -0.04 1.64 1.55 5bj3D1 LEU 371 HG 0.00 0.12 -0.11 -0.04 1.64 1.61 5bj3D1 LEU 371 HD13 0.01 0.01 0.01 -0.04 0.93 0.91 5bj3D1 LEU 371 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.81 5bj3D1 ARG 372 H -0.05 0.45 -0.16 -0.55 8.46 8.14 5bj3D1 ARG 372 HA -0.05 0.05 0.44 -0.75 4.34 4.02 5bj3D1 ARG 372 HB2 -0.03 0.11 0.20 -0.04 1.90 2.14 5bj3D1 ARG 372 HB3 -0.03 -0.03 0.03 -0.04 1.80 1.72 5bj3D1 ARG 372 HG2 -0.03 -0.02 0.02 -0.04 1.67 1.60 5bj3D1 ARG 372 HG3 -0.03 0.33 0.08 -0.04 1.67 2.01 5bj3D1 ARG 372 HD2 -0.02 -0.02 0.00 -0.04 3.22 3.14 5bj3D1 ARG 372 HD3 -0.02 0.00 -0.01 -0.04 3.22 3.15 5bj3D1 LYS 373 H -0.06 0.52 -0.05 -0.55 8.42 8.28 5bj3D1 LYS 373 HA -0.05 0.02 0.41 -0.75 4.32 3.94 5bj3D1 LYS 373 HB2 -0.05 0.04 0.15 -0.04 1.87 1.97 5bj3D1 LYS 373 HB3 -0.04 0.05 0.01 -0.04 1.79 1.76 5bj3D1 LYS 373 HG2 -0.03 -0.03 0.03 -0.04 1.46 1.39 5bj3D1 LYS 373 HG3 -0.03 0.07 0.02 -0.04 1.46 1.48 5bj3D1 LYS 373 HD2 -0.02 0.07 -0.01 -0.04 1.69 1.69 5bj3D1 LYS 373 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.57 5bj3D1 LYS 373 HE2 -0.02 -0.10 -0.12 -0.04 2.99 2.71 5bj3D1 LYS 373 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.89 5bj3D1 ALA 374 H -0.14 0.42 -0.32 -0.55 8.40 7.82 5bj3D1 ALA 374 HA -0.24 0.08 0.40 -0.75 4.34 3.82 5bj3D1 ALA 374 HB3 -0.34 0.03 0.05 -0.04 1.41 1.10 5bj3D1 LEU 375 H -0.22 0.48 -0.18 -0.55 8.37 7.90 5bj3D1 LEU 375 HA -0.25 0.02 0.36 -0.75 4.35 3.73 5bj3D1 LEU 375 HB2 -0.08 0.11 0.17 -0.04 1.64 1.81 5bj3D1 LEU 375 HB3 -0.02 -0.03 -0.01 -0.04 1.64 1.53 5bj3D1 LEU 375 HG -0.13 0.14 0.07 -0.04 1.64 1.69 5bj3D1 LEU 375 HD13 -0.03 -0.03 -0.04 -0.04 0.93 0.79 5bj3D1 LEU 375 HD23 0.05 0.00 -0.08 -0.04 0.89 0.82 5bj3D1 GLU 376 H -0.09 0.47 -0.26 -0.55 8.60 8.18 5bj3D1 GLU 376 HA -0.00 -0.01 0.41 -0.75 4.29 3.94 5bj3D1 GLU 376 HB2 -0.03 -0.03 0.10 -0.04 2.09 2.10 5bj3D1 GLU 376 HB3 -0.04 0.24 0.21 -0.04 1.99 2.35 5bj3D1 GLU 376 HG2 -0.00 0.04 -0.23 -0.04 2.34 2.11 5bj3D1 GLU 376 HG3 -0.00 -0.06 0.02 -0.04 2.34 2.25 5bj3D1 ARG 377 H -0.06 0.47 -0.18 -0.55 8.46 8.13 5bj3D1 ARG 377 HA 0.04 0.00 0.39 -0.75 4.34 4.02 5bj3D1 ARG 377 HB2 0.01 0.06 0.06 -0.04 1.90 1.99 5bj3D1 ARG 377 HB3 0.07 0.07 -0.02 -0.04 1.80 1.88 5bj3D1 ARG 377 HG2 -0.05 0.43 0.20 -0.04 1.67 2.21 5bj3D1 ARG 377 HG3 -0.03 -0.05 -0.06 -0.04 1.67 1.49 5bj3D1 ARG 377 HD2 0.02 0.12 0.10 -0.04 3.22 3.42 5bj3D1 ARG 377 HD3 -0.00 -0.14 0.02 -0.04 3.22 3.05 5bj3D1 PHE 378 H 0.06 0.59 -0.12 -0.55 8.34 8.32 5bj3D1 PHE 378 HA 0.01 -0.01 0.33 -0.75 4.62 4.20 5bj3D1 PHE 378 HB2 0.01 0.14 0.14 -0.04 3.15 3.40 5bj3D1 PHE 378 HB3 0.01 -0.03 -0.06 -0.04 3.06 2.94 5bj3D1 PHE 378 HD2 0.02 -0.02 -0.09 -0.04 7.28 7.15 5bj3D1 PHE 378 HE2 0.03 -0.03 -0.12 -0.04 7.38 7.21 5bj3D1 PHE 378 HZ 0.03 -0.06 -0.14 -0.04 7.32 7.12 5bj3D1 ALA 379 H 0.13 0.47 -0.36 -0.55 8.40 8.09 5bj3D1 ALA 379 HA 0.07 0.01 0.42 -0.75 4.34 4.09 5bj3D1 ALA 379 HB3 0.05 0.04 0.11 -0.04 1.41 1.57 5bj3D1 ARG 380 H 0.06 0.41 -0.09 -0.55 8.46 8.29 5bj3D1 ARG 380 HA 0.03 -0.03 0.38 -0.75 4.34 3.97 5bj3D1 ARG 380 HB2 0.05 0.18 0.13 -0.04 1.90 2.21 5bj3D1 ARG 380 HB3 0.03 -0.08 0.08 -0.04 1.80 1.80 5bj3D1 ARG 380 HG2 0.02 -0.10 0.05 -0.04 1.67 1.60 5bj3D1 ARG 380 HG3 0.03 0.26 0.10 -0.04 1.67 2.02 5bj3D1 ARG 380 HD2 0.03 0.07 0.03 -0.04 3.22 3.30 5bj3D1 ARG 380 HD3 0.02 -0.05 0.02 -0.04 3.22 3.16 5bj3D1 VAL 381 H 0.07 0.34 -0.55 -0.55 8.24 7.56 5bj3D1 VAL 381 HA 0.03 0.03 0.55 -0.75 4.13 3.98 5bj3D1 VAL 381 HB 0.04 0.18 0.06 -0.04 2.12 2.36 5bj3D1 VAL 381 HG13 -0.00 -0.04 -0.01 -0.04 0.97 0.88 5bj3D1 VAL 381 HG23 0.08 0.05 -0.07 -0.04 0.95 0.97 5bj3D1 LEU 382 H 0.03 0.39 -0.37 -0.55 8.37 7.88 5bj3D1 LEU 382 HA 0.00 0.18 0.73 -0.75 4.35 4.51 5bj3D1 LEU 382 HB2 0.02 0.04 0.12 -0.04 1.64 1.78 5bj3D1 LEU 382 HB3 0.00 -0.05 0.06 -0.04 1.64 1.61 5bj3D1 LEU 382 HG 0.00 0.19 -0.13 -0.04 1.64 1.66 5bj3D1 LEU 382 HD13 -0.01 -0.03 -0.07 -0.04 0.93 0.78 5bj3D1 LEU 382 HD23 -0.03 0.01 -0.22 -0.04 0.89 0.61