============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. PHE 16 1.000 -1.755 -1.730 45.929 -99.200 -91.000 PHE 32 1.000 -15.631 -1.925 20.482 -99.200 -91.000 TRP 38 1.040 -7.343 -2.170 10.026 -99.200 -91.000 TRP6 38 1.020 -8.202 -4.213 9.196 -99.200 -91.000 HIS 49 0.900 -10.678 -2.194 -6.621 -99.200 -91.000 TYR 54 0.840 -24.271 5.813 -7.375 -99.200 -91.000 PHE 62 1.000 -27.764 -4.675 1.809 -99.200 -91.000 PHE 71 1.000 -16.854 -12.189 13.231 -99.200 -91.000 TYR 73 0.840 -27.513 -8.376 14.364 -99.200 -91.000 PHE 74 1.000 -22.333 -18.056 13.947 -99.200 -91.000 TYR 79 0.840 -19.409 -19.424 19.608 -99.200 -91.000 TRP 103 1.040 -14.700 -14.012 33.788 -99.200 -91.000 TRP6 103 1.020 -12.759 -15.141 33.028 -99.200 -91.000 TRP 104 1.040 -16.931 -18.562 30.946 -99.200 -91.000 TRP6 104 1.020 -17.333 -17.765 33.139 -99.200 -91.000 PHE 111 1.000 -11.860 -6.414 21.255 -99.200 -91.000 PHE 112 1.000 -12.078 -10.566 18.489 -99.200 -91.000 PHE 145 1.000 -4.659 -11.007 41.559 -99.200 -91.000 HIS 154 0.900 -22.581 -6.361 45.246 -99.200 -91.000 PHE 169 1.000 -19.713 8.434 25.674 -99.200 -91.000 PHE 178 1.000 -24.440 4.781 33.430 -99.200 -91.000 TRP 180 1.040 -21.129 6.265 42.968 -99.200 -91.000 TRP6 180 1.020 -20.924 5.156 45.034 -99.200 -91.000 PHE 187 1.000 -36.954 -0.825 50.843 -99.200 -91.000 TYR 189 0.840 -30.460 0.231 51.112 -99.200 -91.000 PHE 198 1.000 -13.338 10.126 42.588 -99.200 -91.000 TYR 208 0.840 -10.064 9.380 24.812 -99.200 -91.000 PHE 211 1.000 -2.352 3.332 24.333 -99.200 -91.000 HIS 213 0.900 -0.865 10.628 19.118 -99.200 -91.000 TRP 232 1.040 -38.546 32.278 29.413 -99.200 -91.000 TRP6 232 1.020 -40.091 31.594 27.752 -99.200 -91.000 TYR 234 0.840 -31.169 26.818 27.501 -99.200 -91.000 PHE 241 1.000 -34.465 16.568 24.384 -99.200 -91.000 PHE 244 1.000 -38.762 11.306 21.137 -99.200 -91.000 PHE 248 1.000 -35.724 6.495 21.229 -99.200 -91.000 TRP 251 1.040 -42.745 4.797 19.548 -99.200 -91.000 TRP6 251 1.020 -42.316 6.891 18.524 -99.200 -91.000 HIS 260 0.900 -37.736 -13.066 19.885 -99.200 -91.000 HIS 263 0.900 -35.284 -12.841 15.551 -99.200 -91.000 TRP 270 1.040 -31.502 -12.107 16.301 -99.200 -91.000 TRP6 270 1.020 -32.372 -12.728 18.417 -99.200 -91.000 PHE 286 1.000 -21.475 6.608 -1.725 -99.200 -91.000 PHE 296 1.000 -19.644 10.209 19.778 -99.200 -91.000 PHE 307 1.000 -26.670 18.625 9.471 -99.200 -91.000 PHE 314 1.000 -33.528 12.723 5.397 -99.200 -91.000 PHE 316 1.000 -36.217 13.612 16.725 -99.200 -91.000 PHE 327 1.000 -30.455 -0.826 22.421 -99.200 -91.000 PHE 336 1.000 -25.090 7.033 28.067 -99.200 -91.000 PHE 350 1.000 -37.062 24.875 22.607 -99.200 -91.000 PHE 358 1.000 -39.982 33.604 22.626 -99.200 -91.000 TYR 361 0.840 -36.216 36.197 25.645 -99.200 -91.000 HIS 362 0.900 -29.331 40.411 22.899 -99.200 -91.000 PHE 368 1.000 -32.252 27.577 23.492 -99.200 -91.000 TYR 398 0.840 -16.870 21.994 32.852 -99.200 -91.000 TRP 401 1.040 -22.927 26.048 36.291 -99.200 -91.000 TRP6 401 1.020 -24.670 26.171 37.895 -99.200 -91.000 PHE 417 1.000 -44.760 14.158 39.071 -99.200 -91.000 TYR 424 0.840 -29.065 1.839 29.955 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3nmoA1 ILE 22 HA -0.04 -0.03 0.24 -0.75 4.18 3.60 3nmoA1 ARG 23 H -0.05 0.18 0.10 -0.55 8.46 8.14 3nmoA1 ARG 23 HA -0.08 0.15 0.59 -0.75 4.34 4.26 3nmoA1 ARG 23 HB2 -0.07 0.00 0.02 -0.04 1.90 1.81 3nmoA1 ARG 23 HB3 -0.10 0.02 0.05 -0.04 1.80 1.74 3nmoA1 ARG 23 HG2 -0.03 0.05 0.00 -0.04 1.67 1.65 3nmoA1 ARG 23 HG3 -0.02 -0.00 0.04 -0.04 1.67 1.65 3nmoA1 ARG 23 HD2 0.03 0.03 -0.01 -0.04 3.22 3.23 3nmoA1 ARG 23 HD3 0.11 -0.01 -0.01 -0.04 3.22 3.27 3nmoA1 GLN 24 H -0.08 0.06 -0.26 -0.55 8.47 7.64 3nmoA1 GLN 24 HA -0.16 0.11 0.29 -0.75 4.36 3.84 3nmoA1 GLN 24 HB2 -0.07 -0.04 0.05 -0.04 2.15 2.06 3nmoA1 GLN 24 HB3 -0.06 0.06 -0.10 -0.04 2.02 1.88 3nmoA1 GLN 24 HG2 -0.07 0.02 -0.04 -0.04 2.40 2.28 3nmoA1 GLN 24 HG3 -0.10 -0.00 -0.01 -0.04 2.39 2.23 3nmoA1 GLN 24 HE21 -0.02 0.02 -0.03 -0.04 6.97 6.90 3nmoA1 GLN 24 HE22 -0.03 -0.01 -0.03 -0.04 7.69 7.58 3nmoA1 LEU 25 H -0.07 0.19 -0.34 -0.55 8.37 7.61 3nmoA1 LEU 25 HA -0.05 0.08 0.41 -0.75 4.35 4.03 3nmoA1 LEU 25 HB2 -0.05 0.12 -0.00 -0.04 1.64 1.66 3nmoA1 LEU 25 HB3 -0.04 0.00 0.04 -0.04 1.64 1.60 3nmoA1 LEU 25 HG -0.05 -0.07 0.02 -0.04 1.64 1.50 3nmoA1 LEU 25 HD13 -0.03 0.03 0.01 -0.04 0.93 0.90 3nmoA1 LEU 25 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.75 3nmoA1 LEU 26 H -0.08 0.18 -0.33 -0.55 8.37 7.58 3nmoA1 LEU 26 HA -0.07 0.05 0.35 -0.75 4.35 3.93 3nmoA1 LEU 26 HB2 -0.10 0.13 0.07 -0.04 1.64 1.70 3nmoA1 LEU 26 HB3 -0.10 -0.02 0.07 -0.04 1.64 1.55 3nmoA1 LEU 26 HG -0.06 -0.01 0.04 -0.04 1.64 1.57 3nmoA1 LEU 26 HD13 -0.05 0.05 0.03 -0.04 0.93 0.91 3nmoA1 LEU 26 HD23 -0.06 -0.02 0.02 -0.04 0.89 0.78 3nmoA1 GLU 27 H -0.10 0.23 -1.02 -0.55 8.60 7.16 3nmoA1 GLU 27 HA -0.09 0.16 0.68 -0.75 4.29 4.28 3nmoA1 GLU 27 HB2 -0.14 -0.15 0.15 -0.04 2.09 1.92 3nmoA1 GLU 27 HB3 -0.18 0.05 -0.16 -0.04 1.99 1.66 3nmoA1 GLU 27 HG2 -0.21 0.21 -0.06 -0.04 2.34 2.23 3nmoA1 GLU 27 HG3 -0.19 0.00 0.02 -0.04 2.34 2.13 3nmoA1 ARG 28 H -0.06 0.34 -0.12 -0.55 8.46 8.07 3nmoA1 ARG 28 HA -0.04 0.10 0.67 -0.75 4.34 4.31 3nmoA1 ARG 28 HB2 -0.03 -0.05 0.14 -0.04 1.90 1.92 3nmoA1 ARG 28 HB3 -0.04 0.06 0.15 -0.04 1.80 1.92 3nmoA1 ARG 28 HG2 -0.04 0.18 0.13 -0.04 1.67 1.90 3nmoA1 ARG 28 HG3 -0.03 -0.04 0.22 -0.04 1.67 1.78 3nmoA1 ARG 28 HD2 -0.03 -0.01 0.07 -0.04 3.22 3.21 3nmoA1 ARG 28 HD3 -0.03 0.01 0.06 -0.04 3.22 3.22 3nmoA1 ASP 29 H -0.03 0.46 -0.15 -0.55 8.40 8.13 3nmoA1 ASP 29 HA -0.01 0.12 0.76 -0.75 4.63 4.74 3nmoA1 ASP 29 HB2 -0.01 -0.06 0.01 -0.04 2.71 2.60 3nmoA1 ASP 29 HB3 -0.00 0.03 0.00 -0.04 2.70 2.69 3nmoA1 LYS 30 H -0.01 0.15 0.07 -0.55 8.42 8.08 3nmoA1 LYS 30 HA -0.00 0.03 0.36 -0.75 4.32 3.96 3nmoA1 LYS 30 HB2 -0.01 0.01 0.10 -0.04 1.87 1.93 3nmoA1 LYS 30 HB3 -0.01 -0.00 -0.08 -0.04 1.79 1.66 3nmoA1 LYS 30 HG2 -0.01 0.00 -0.01 -0.04 1.46 1.40 3nmoA1 LYS 30 HG3 -0.01 -0.01 -0.05 -0.04 1.46 1.34 3nmoA1 LYS 30 HD2 -0.01 0.03 0.02 -0.04 1.69 1.68 3nmoA1 LYS 30 HD3 -0.01 0.00 0.01 -0.04 1.68 1.65 3nmoA1 LYS 30 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 3nmoA1 LYS 30 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.92 3nmoA1 THR 31 H 0.00 0.35 0.26 -0.55 8.28 8.35 3nmoA1 THR 31 HA 0.01 0.15 0.64 -0.75 4.39 4.45 3nmoA1 THR 31 HB 0.02 -0.04 0.01 -0.04 4.32 4.27 3nmoA1 THR 31 HG23 0.03 -0.00 0.02 -0.04 1.22 1.22 3nmoA1 PRO 32 HA -0.03 0.09 0.44 -0.51 4.44 4.42 3nmoA1 PRO 32 HB2 -0.03 -0.12 0.11 -0.04 2.28 2.20 3nmoA1 PRO 32 HB3 -0.04 0.07 0.13 -0.04 2.02 2.15 3nmoA1 PRO 32 HG2 -0.01 0.06 0.10 -0.04 2.03 2.14 3nmoA1 PRO 32 HG3 -0.02 0.12 0.07 -0.04 2.03 2.16 3nmoA1 PRO 32 HD2 0.00 0.12 0.21 -0.04 3.68 3.97 3nmoA1 PRO 32 HD3 -0.00 0.22 0.01 -0.04 3.65 3.83 3nmoA1 LEU 33 H -0.08 0.20 0.24 -0.55 8.37 8.18 3nmoA1 LEU 33 HA -0.06 0.12 0.44 -0.75 4.35 4.10 3nmoA1 LEU 33 HB2 -0.11 0.08 0.16 -0.04 1.64 1.74 3nmoA1 LEU 33 HB3 -0.20 -0.01 0.16 -0.04 1.64 1.55 3nmoA1 LEU 33 HG -0.49 -0.08 -0.05 -0.04 1.64 0.98 3nmoA1 LEU 33 HD13 -0.03 0.02 0.02 -0.04 0.93 0.91 3nmoA1 LEU 33 HD23 -0.54 0.02 -0.06 -0.04 0.89 0.27 3nmoA1 ALA 34 H -0.15 0.12 -0.08 -0.55 8.40 7.74 3nmoA1 ALA 34 HA -0.29 0.11 0.34 -0.75 4.34 3.75 3nmoA1 ALA 34 HB3 -0.11 0.04 0.07 -0.04 1.41 1.37 3nmoA1 ILE 35 H -0.06 0.12 -0.38 -0.55 8.25 7.38 3nmoA1 ILE 35 HA -0.04 0.09 0.37 -0.75 4.18 3.85 3nmoA1 ILE 35 HB -0.01 0.20 0.05 -0.04 1.89 2.09 3nmoA1 ILE 35 HG12 -0.02 0.04 0.03 -0.04 1.49 1.50 3nmoA1 ILE 35 HG13 -0.03 -0.09 0.04 -0.04 1.21 1.09 3nmoA1 ILE 35 HG23 0.01 -0.00 -0.10 -0.04 0.93 0.79 3nmoA1 ILE 35 HD13 -0.00 0.01 -0.01 -0.04 0.88 0.84 3nmoA1 LEU 36 H 0.01 0.32 -0.29 -0.55 8.37 7.87 3nmoA1 LEU 36 HA 0.07 -0.04 0.35 -0.75 4.35 3.98 3nmoA1 LEU 36 HB2 0.13 0.21 0.18 -0.04 1.64 2.12 3nmoA1 LEU 36 HB3 0.14 -0.01 -0.02 -0.04 1.64 1.71 3nmoA1 LEU 36 HG 0.03 0.15 -0.05 -0.04 1.64 1.72 3nmoA1 LEU 36 HD13 0.05 0.00 -0.04 -0.04 0.93 0.90 3nmoA1 LEU 36 HD23 0.05 -0.04 -0.11 -0.04 0.89 0.75 3nmoA1 PHE 37 H 0.23 0.49 -0.14 -0.55 8.34 8.37 3nmoA1 PHE 37 HA -0.04 0.03 0.42 -0.75 4.62 4.26 3nmoA1 PHE 37 HB2 -0.09 0.12 0.20 -0.04 3.15 3.33 3nmoA1 PHE 37 HB3 -0.10 0.00 -0.00 -0.04 3.06 2.92 3nmoA1 PHE 37 HD2 -0.04 -0.04 -0.04 -0.04 7.28 7.13 3nmoA1 PHE 37 HE2 -0.02 0.00 -0.03 -0.04 7.38 7.30 3nmoA1 PHE 37 HZ -0.01 0.01 -0.02 -0.04 7.32 7.25 3nmoA1 MET 38 H 0.02 0.52 -0.18 -0.55 8.47 8.28 3nmoA1 MET 38 HA -0.15 0.02 0.40 -0.75 4.52 4.04 3nmoA1 MET 38 HB2 -0.07 0.11 0.21 -0.04 2.15 2.36 3nmoA1 MET 38 HB3 -0.10 -0.05 0.02 -0.04 2.03 1.86 3nmoA1 MET 38 HG2 -0.23 0.12 0.02 -0.04 2.63 2.50 3nmoA1 MET 38 HG3 -0.19 -0.04 -0.02 -0.04 2.56 2.27 3nmoA1 MET 38 HE3 -0.56 -0.00 -0.08 -0.04 2.10 1.41 3nmoA1 ALA 39 H 0.02 0.42 -0.36 -0.55 8.40 7.93 3nmoA1 ALA 39 HA -0.01 0.00 0.46 -0.75 4.34 4.04 3nmoA1 ALA 39 HB3 0.03 0.04 0.10 -0.04 1.41 1.55 3nmoA1 ALA 40 H -0.00 0.45 -0.13 -0.55 8.40 8.17 3nmoA1 ALA 40 HA -0.01 0.03 0.39 -0.75 4.34 3.99 3nmoA1 ALA 40 HB3 -0.08 0.04 0.08 -0.04 1.41 1.41 3nmoA1 VAL 41 H -0.04 0.37 -0.26 -0.55 8.24 7.75 3nmoA1 VAL 41 HA -0.03 0.06 0.58 -0.75 4.13 3.98 3nmoA1 VAL 41 HB -0.06 0.11 0.17 -0.04 2.12 2.30 3nmoA1 VAL 41 HG13 0.00 -0.00 -0.11 -0.04 0.97 0.82 3nmoA1 VAL 41 HG23 -0.03 0.01 0.01 -0.04 0.95 0.89 3nmoA1 VAL 42 H -0.04 0.55 -0.01 -0.55 8.24 8.19 3nmoA1 VAL 42 HA -0.04 0.03 0.39 -0.75 4.13 3.75 3nmoA1 VAL 42 HB -0.02 0.10 0.20 -0.04 2.12 2.36 3nmoA1 VAL 42 HG13 -0.03 -0.02 -0.21 -0.04 0.97 0.67 3nmoA1 VAL 42 HG23 -0.04 0.08 0.11 -0.04 0.95 1.06 3nmoA1 GLY 43 H -0.01 0.77 -0.04 -0.55 8.43 8.60 3nmoA1 GLY 43 HA2 -0.00 -0.05 0.33 -0.51 4.01 3.77 3nmoA1 GLY 43 HA3 -0.00 0.09 0.35 -0.51 4.01 3.94 3nmoA1 THR 44 H -0.01 0.55 -0.25 -0.55 8.28 8.01 3nmoA1 THR 44 HA 0.02 0.05 0.31 -0.75 4.39 4.01 3nmoA1 THR 44 HB -0.01 0.07 0.16 -0.04 4.32 4.50 3nmoA1 THR 44 HG23 0.02 -0.02 -0.05 -0.04 1.22 1.13 3nmoA1 LEU 45 H -0.02 0.62 -0.09 -0.55 8.37 8.34 3nmoA1 LEU 45 HA -0.03 0.02 0.47 -0.75 4.35 4.05 3nmoA1 LEU 45 HB2 -0.05 0.05 0.17 -0.04 1.64 1.77 3nmoA1 LEU 45 HB3 -0.06 -0.05 0.03 -0.04 1.64 1.52 3nmoA1 LEU 45 HG -0.03 0.22 0.08 -0.04 1.64 1.87 3nmoA1 LEU 45 HD13 -0.05 -0.02 -0.05 -0.04 0.93 0.77 3nmoA1 LEU 45 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.78 3nmoA1 VAL 46 H -0.03 0.77 0.03 -0.55 8.24 8.47 3nmoA1 VAL 46 HA -0.04 -0.02 0.39 -0.75 4.13 3.70 3nmoA1 VAL 46 HB -0.02 0.08 0.02 -0.04 2.12 2.15 3nmoA1 VAL 46 HG13 -0.03 -0.00 -0.14 -0.04 0.97 0.76 3nmoA1 VAL 46 HG23 -0.04 0.01 0.08 -0.04 0.95 0.95 3nmoA1 GLY 47 H -0.00 0.58 -0.30 -0.55 8.43 8.17 3nmoA1 GLY 47 HA2 0.04 -0.01 0.54 -0.51 4.01 4.06 3nmoA1 GLY 47 HA3 0.04 0.10 0.38 -0.51 4.01 4.02 3nmoA1 LEU 48 H -0.01 0.61 0.01 -0.55 8.37 8.44 3nmoA1 LEU 48 HA -0.12 -0.01 0.38 -0.75 4.35 3.86 3nmoA1 LEU 48 HB2 -0.05 0.13 0.20 -0.04 1.64 1.87 3nmoA1 LEU 48 HB3 -0.10 -0.07 0.02 -0.04 1.64 1.45 3nmoA1 LEU 48 HG 0.01 0.24 0.12 -0.04 1.64 1.97 3nmoA1 LEU 48 HD13 -0.02 -0.03 -0.01 -0.04 0.93 0.83 3nmoA1 LEU 48 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.83 3nmoA1 ALA 49 H -0.04 0.66 -0.15 -0.55 8.40 8.32 3nmoA1 ALA 49 HA -0.06 -0.01 0.35 -0.75 4.34 3.87 3nmoA1 ALA 49 HB3 -0.05 0.02 0.06 -0.04 1.41 1.40 3nmoA1 ALA 50 H -0.00 0.61 -0.00 -0.55 8.40 8.46 3nmoA1 ALA 50 HA 0.04 -0.06 0.38 -0.75 4.34 3.95 3nmoA1 ALA 50 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 3nmoA1 VAL 51 H 0.01 0.55 -0.19 -0.55 8.24 8.05 3nmoA1 VAL 51 HA -0.01 -0.00 0.40 -0.75 4.13 3.77 3nmoA1 VAL 51 HB -0.20 0.10 0.13 -0.04 2.12 2.12 3nmoA1 VAL 51 HG13 -0.44 -0.01 -0.15 -0.04 0.97 0.32 3nmoA1 VAL 51 HG23 0.05 0.03 -0.10 -0.04 0.95 0.90 3nmoA1 ALA 52 H -0.02 0.73 -0.01 -0.55 8.40 8.56 3nmoA1 ALA 52 HA -0.03 -0.02 0.41 -0.75 4.34 3.94 3nmoA1 ALA 52 HB3 0.05 0.00 0.10 -0.04 1.41 1.52 3nmoA1 PHE 53 H 0.30 0.68 -0.14 -0.55 8.34 8.62 3nmoA1 PHE 53 HA -0.25 -0.00 0.42 -0.75 4.62 4.03 3nmoA1 PHE 53 HB2 0.13 0.01 0.04 -0.04 3.15 3.29 3nmoA1 PHE 53 HB3 0.00 0.16 0.18 -0.04 3.06 3.36 3nmoA1 PHE 53 HD2 -0.32 0.01 -0.06 -0.04 7.28 6.87 3nmoA1 PHE 53 HE2 -0.12 0.03 -0.00 -0.04 7.38 7.24 3nmoA1 PHE 53 HZ -0.06 0.01 -0.15 -0.04 7.32 7.08 3nmoA1 ASP 54 H 0.15 0.62 -0.03 -0.55 8.40 8.59 3nmoA1 ASP 54 HA -0.00 -0.05 0.41 -0.75 4.63 4.24 3nmoA1 ASP 54 HB2 0.02 0.24 0.22 -0.04 2.71 3.14 3nmoA1 ASP 54 HB3 0.00 -0.04 -0.02 -0.04 2.70 2.60 3nmoA1 LYS 55 H -0.02 0.51 -0.16 -0.55 8.42 8.19 3nmoA1 LYS 55 HA 0.02 -0.02 0.47 -0.75 4.32 4.04 3nmoA1 LYS 55 HB2 -0.03 0.13 0.17 -0.04 1.87 2.09 3nmoA1 LYS 55 HB3 -0.01 -0.06 0.07 -0.04 1.79 1.75 3nmoA1 LYS 55 HG2 0.01 -0.05 0.05 -0.04 1.46 1.42 3nmoA1 LYS 55 HG3 -0.03 0.22 0.08 -0.04 1.46 1.69 3nmoA1 LYS 55 HD2 -0.07 -0.00 -0.02 -0.04 1.69 1.55 3nmoA1 LYS 55 HD3 -0.02 -0.05 0.02 -0.04 1.68 1.60 3nmoA1 LYS 55 HE2 0.05 -0.04 0.02 -0.04 2.99 2.99 3nmoA1 LYS 55 HE3 0.04 -0.04 0.03 -0.04 2.99 2.98 3nmoA1 GLY 56 H -0.12 0.57 -0.14 -0.55 8.43 8.19 3nmoA1 GLY 56 HA2 -0.03 -0.02 0.53 -0.51 4.01 3.98 3nmoA1 GLY 56 HA3 -0.22 0.07 0.35 -0.51 4.01 3.70 3nmoA1 VAL 57 H -0.27 0.51 -0.07 -0.55 8.24 7.85 3nmoA1 VAL 57 HA -0.13 0.05 0.38 -0.75 4.13 3.68 3nmoA1 VAL 57 HB -0.11 0.06 0.17 -0.04 2.12 2.20 3nmoA1 VAL 57 HG13 -0.03 -0.03 -0.21 -0.04 0.97 0.66 3nmoA1 VAL 57 HG23 -0.59 0.08 -0.04 -0.04 0.95 0.36 3nmoA1 ALA 58 H -0.01 0.86 0.09 -0.55 8.40 8.79 3nmoA1 ALA 58 HA 0.02 -0.02 0.41 -0.75 4.34 4.00 3nmoA1 ALA 58 HB3 0.04 -0.00 0.12 -0.04 1.41 1.54 3nmoA1 TRP 59 H 0.22 0.69 -0.10 -0.55 7.97 8.23 3nmoA1 TRP 59 HA -0.02 -0.06 0.37 -0.75 4.62 4.16 3nmoA1 TRP 59 HB2 -0.03 0.15 0.21 -0.04 3.23 3.51 3nmoA1 TRP 59 HB3 -0.05 0.12 0.18 -0.04 3.23 3.45 3nmoA1 TRP 59 HD1 -0.01 -0.01 0.04 -0.04 7.22 7.20 3nmoA1 TRP 59 HE1 -0.01 -0.03 0.01 -0.04 10.20 10.13 3nmoA1 TRP 59 HE3 -0.03 0.11 -0.10 -0.04 7.59 7.53 3nmoA1 TRP 59 HZ2 -0.01 -0.02 -0.00 -0.04 7.44 7.36 3nmoA1 TRP 59 HZ3 -0.04 0.01 -0.02 -0.04 7.13 7.03 3nmoA1 TRP 59 HH2 -0.03 -0.02 -0.01 -0.04 7.19 7.09 3nmoA1 LEU 60 H 0.16 0.54 -0.20 -0.55 8.37 8.32 3nmoA1 LEU 60 HA -0.13 -0.06 0.45 -0.75 4.35 3.85 3nmoA1 LEU 60 HB2 0.04 0.13 0.30 -0.04 1.64 2.07 3nmoA1 LEU 60 HB3 0.02 0.00 0.07 -0.04 1.64 1.69 3nmoA1 LEU 60 HG 0.33 0.08 0.11 -0.04 1.64 2.13 3nmoA1 LEU 60 HD13 0.05 -0.02 -0.03 -0.04 0.93 0.90 3nmoA1 LEU 60 HD23 0.23 -0.04 0.00 -0.04 0.89 1.04 3nmoA1 GLN 61 H -0.01 0.61 0.19 -0.55 8.47 8.72 3nmoA1 GLN 61 HA -0.03 0.10 0.59 -0.75 4.36 4.28 3nmoA1 GLN 61 HB2 0.00 0.15 0.23 -0.04 2.15 2.49 3nmoA1 GLN 61 HB3 -0.00 -0.09 0.00 -0.04 2.02 1.89 3nmoA1 GLN 61 HG2 0.02 -0.06 0.08 -0.04 2.40 2.40 3nmoA1 GLN 61 HG3 0.01 0.19 0.13 -0.04 2.39 2.67 3nmoA1 GLN 61 HE21 0.06 -0.14 0.08 -0.04 6.97 6.93 3nmoA1 GLN 61 HE22 0.04 0.02 0.09 -0.04 7.69 7.80 3nmoA1 ASN 62 H -0.11 0.50 -0.38 -0.55 8.53 8.00 3nmoA1 ASN 62 HA -0.08 0.01 0.57 -0.75 4.76 4.51 3nmoA1 ASN 62 HB2 -0.07 0.10 0.07 -0.04 2.88 2.94 3nmoA1 ASN 62 HB3 -0.23 0.12 0.11 -0.04 2.79 2.75 3nmoA1 ASN 62 HD21 -0.03 -0.04 0.01 -0.04 7.03 6.93 3nmoA1 ASN 62 HD22 -0.03 0.02 0.01 -0.04 7.74 7.70 3nmoA1 GLN 63 H -0.43 0.63 0.15 -0.55 8.47 8.28 3nmoA1 GLN 63 HA -0.36 0.00 0.66 -0.75 4.36 3.90 3nmoA1 GLN 63 HB2 -0.46 0.13 0.19 -0.04 2.15 1.97 3nmoA1 GLN 63 HB3 -0.43 -0.09 0.07 -0.04 2.02 1.53 3nmoA1 GLN 63 HG2 -1.74 0.37 0.09 -0.04 2.40 1.08 3nmoA1 GLN 63 HG3 -1.94 -0.06 0.02 -0.04 2.39 0.37 3nmoA1 GLN 63 HE21 -0.49 -0.05 -0.03 -0.04 6.97 6.35 3nmoA1 GLN 63 HE22 -1.07 0.14 -0.00 -0.04 7.69 6.72 3nmoA1 ARG 64 H -0.16 0.70 -0.11 -0.55 8.46 8.33 3nmoA1 ARG 64 HA -0.08 -0.04 0.43 -0.75 4.34 3.89 3nmoA1 ARG 64 HB2 -0.05 0.17 0.21 -0.04 1.90 2.19 3nmoA1 ARG 64 HB3 -0.03 -0.05 -0.01 -0.04 1.80 1.67 3nmoA1 ARG 64 HG2 -0.05 -0.16 -0.01 -0.04 1.67 1.41 3nmoA1 ARG 64 HG3 -0.06 0.20 0.02 -0.04 1.67 1.78 3nmoA1 ARG 64 HD2 -0.02 -0.10 -0.05 -0.04 3.22 3.02 3nmoA1 ARG 64 HD3 -0.01 0.00 -0.10 -0.04 3.22 3.06 3nmoA1 MET 65 H -0.07 0.45 -0.19 -0.55 8.47 8.12 3nmoA1 MET 65 HA 0.00 0.04 0.55 -0.75 4.52 4.36 3nmoA1 MET 65 HB2 -0.04 0.11 0.18 -0.04 2.15 2.36 3nmoA1 MET 65 HB3 0.00 -0.07 0.03 -0.04 2.03 1.94 3nmoA1 MET 65 HG2 0.01 0.10 0.08 -0.04 2.63 2.78 3nmoA1 MET 65 HG3 0.01 -0.02 0.05 -0.04 2.56 2.55 3nmoA1 MET 65 HE3 0.05 -0.01 0.00 -0.04 2.10 2.09 3nmoA1 GLY 66 H -0.09 0.37 -0.43 -0.55 8.43 7.73 3nmoA1 GLY 66 HA2 -0.04 -0.02 0.38 -0.51 4.01 3.82 3nmoA1 GLY 66 HA3 -0.09 0.10 0.33 -0.51 4.01 3.85 3nmoA1 ALA 67 H -0.06 0.42 -0.24 -0.55 8.40 7.97 3nmoA1 ALA 67 HA -0.02 0.02 0.58 -0.75 4.34 4.17 3nmoA1 ALA 67 HB3 -0.05 0.04 0.08 -0.04 1.41 1.44 3nmoA1 LEU 68 H -0.02 0.40 -0.19 -0.55 8.37 8.01 3nmoA1 LEU 68 HA -0.07 -0.00 0.29 -0.75 4.35 3.82 3nmoA1 LEU 68 HB2 0.01 0.13 0.13 -0.04 1.64 1.87 3nmoA1 LEU 68 HB3 -0.05 -0.04 0.07 -0.04 1.64 1.57 3nmoA1 LEU 68 HG -0.03 0.27 0.11 -0.04 1.64 1.95 3nmoA1 LEU 68 HD13 0.05 -0.01 0.01 -0.04 0.93 0.94 3nmoA1 LEU 68 HD23 -0.15 -0.04 0.01 -0.04 0.89 0.66 3nmoA1 VAL 69 H 0.02 0.32 -0.47 -0.55 8.24 7.55 3nmoA1 VAL 69 HA 0.03 0.09 0.70 -0.75 4.13 4.19 3nmoA1 VAL 69 HB 0.02 0.11 0.11 -0.04 2.12 2.32 3nmoA1 VAL 69 HG13 0.02 -0.02 -0.12 -0.04 0.97 0.82 3nmoA1 VAL 69 HG23 0.03 0.00 -0.02 -0.04 0.95 0.92 3nmoA1 HIS 70 H 0.10 0.44 -0.02 -0.55 8.41 8.38 3nmoA1 HIS 70 HA -0.01 -0.00 0.51 -0.75 4.63 4.37 3nmoA1 HIS 70 HB2 -0.03 0.03 0.20 -0.04 3.26 3.43 3nmoA1 HIS 70 HB3 -0.03 0.14 0.22 -0.04 3.20 3.48 3nmoA1 HIS 70 HD2 -0.02 0.01 -0.14 -0.04 6.97 6.77 3nmoA1 HIS 70 HE1 -0.01 -0.03 0.03 -0.04 7.75 7.70 3nmoA1 THR 71 H 0.02 0.35 -0.53 -0.55 8.28 7.57 3nmoA1 THR 71 HA -0.09 0.12 0.97 -0.75 4.39 4.63 3nmoA1 THR 71 HB -0.03 -0.12 0.12 -0.04 4.32 4.25 3nmoA1 THR 71 HG23 0.10 0.04 -0.14 -0.04 1.22 1.17 3nmoA1 ALA 72 H -0.03 0.45 -0.32 -0.55 8.40 7.95 3nmoA1 ALA 72 HA 0.01 0.14 0.54 -0.75 4.34 4.27 3nmoA1 ALA 72 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 3nmoA1 ASP 73 H -0.04 0.08 -0.33 -0.55 8.40 7.56 3nmoA1 ASP 73 HA 0.00 0.08 0.49 -0.75 4.63 4.45 3nmoA1 ASP 73 HB2 -0.05 0.04 0.08 -0.04 2.71 2.74 3nmoA1 ASP 73 HB3 -0.05 -0.03 0.07 -0.04 2.70 2.66 3nmoA1 ASN 74 H -0.02 0.18 -0.20 -0.55 8.53 7.95 3nmoA1 ASN 74 HA 0.03 0.12 0.74 -0.75 4.76 4.90 3nmoA1 ASN 74 HB2 -0.01 0.03 -0.00 -0.04 2.88 2.85 3nmoA1 ASN 74 HB3 -0.02 0.01 0.16 -0.04 2.79 2.90 3nmoA1 ASN 74 HD21 -0.00 0.01 -0.01 -0.04 7.03 6.99 3nmoA1 ASN 74 HD22 -0.01 0.05 0.00 -0.04 7.74 7.74 3nmoA1 TYR 75 H 0.15 0.19 0.16 -0.55 8.29 8.23 3nmoA1 TYR 75 HA -0.04 0.17 0.22 -0.75 4.56 4.15 3nmoA1 TYR 75 HB2 0.01 0.09 0.10 -0.04 3.06 3.21 3nmoA1 TYR 75 HB3 0.00 -0.01 0.15 -0.04 2.98 3.09 3nmoA1 TYR 75 HD2 0.04 0.03 -0.06 -0.04 7.15 7.12 3nmoA1 TYR 75 HE2 0.20 0.02 -0.03 -0.04 6.85 7.01 3nmoA1 PRO 76 HA -0.10 0.10 0.46 -0.51 4.44 4.39 3nmoA1 PRO 76 HB2 -0.01 0.02 -0.00 -0.04 2.28 2.25 3nmoA1 PRO 76 HB3 0.00 0.06 0.08 -0.04 2.02 2.13 3nmoA1 PRO 76 HG2 0.05 0.06 0.06 -0.04 2.03 2.16 3nmoA1 PRO 76 HG3 0.11 0.07 0.08 -0.04 2.03 2.26 3nmoA1 PRO 76 HD2 0.06 0.05 0.05 -0.04 3.68 3.80 3nmoA1 PRO 76 HD3 0.19 0.11 0.20 -0.04 3.65 4.12 3nmoA1 LEU 77 H -0.05 0.13 -0.34 -0.55 8.37 7.58 3nmoA1 LEU 77 HA -0.06 0.03 0.47 -0.75 4.35 4.05 3nmoA1 LEU 77 HB2 -0.03 -0.05 0.06 -0.04 1.64 1.58 3nmoA1 LEU 77 HB3 -0.04 0.21 0.08 -0.04 1.64 1.85 3nmoA1 LEU 77 HG -0.03 -0.02 -0.07 -0.04 1.64 1.47 3nmoA1 LEU 77 HD13 -0.01 -0.00 0.00 -0.04 0.93 0.87 3nmoA1 LEU 77 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.84 3nmoA1 LEU 78 H -0.15 0.53 -0.01 -0.55 8.37 8.19 3nmoA1 LEU 78 HA -0.18 -0.01 0.47 -0.75 4.35 3.88 3nmoA1 LEU 78 HB2 -0.18 0.35 0.16 -0.04 1.64 1.93 3nmoA1 LEU 78 HB3 -0.37 0.13 0.25 -0.04 1.64 1.61 3nmoA1 LEU 78 HG -0.85 -0.07 -0.21 -0.04 1.64 0.47 3nmoA1 LEU 78 HD13 -0.26 -0.02 -0.00 -0.04 0.93 0.60 3nmoA1 LEU 78 HD23 -0.39 -0.01 -0.01 -0.04 0.89 0.44 3nmoA1 LEU 79 H -0.37 0.43 -0.16 -0.55 8.37 7.73 3nmoA1 LEU 79 HA -0.24 0.09 0.59 -0.75 4.35 4.04 3nmoA1 LEU 79 HB2 -0.18 0.12 0.15 -0.04 1.64 1.69 3nmoA1 LEU 79 HB3 -0.09 -0.04 0.03 -0.04 1.64 1.49 3nmoA1 LEU 79 HG -0.73 0.13 0.04 -0.04 1.64 1.04 3nmoA1 LEU 79 HD13 -0.04 -0.02 -0.01 -0.04 0.93 0.82 3nmoA1 LEU 79 HD23 -0.23 -0.00 -0.03 -0.04 0.89 0.59 3nmoA1 THR 80 H -0.11 0.44 -0.09 -0.55 8.28 7.97 3nmoA1 THR 80 HA -0.02 0.01 0.41 -0.75 4.39 4.04 3nmoA1 THR 80 HB -0.05 0.04 0.22 -0.04 4.32 4.49 3nmoA1 THR 80 HG23 -0.03 -0.02 -0.02 -0.04 1.22 1.11 3nmoA1 VAL 81 H -0.06 0.73 -0.12 -0.55 8.24 8.23 3nmoA1 VAL 81 HA 0.00 -0.02 0.67 -0.75 4.13 4.04 3nmoA1 VAL 81 HB -0.07 0.13 0.10 -0.04 2.12 2.25 3nmoA1 VAL 81 HG13 -0.03 -0.01 -0.13 -0.04 0.97 0.76 3nmoA1 VAL 81 HG23 -0.02 0.01 -0.01 -0.04 0.95 0.89 3nmoA1 ALA 82 H -0.09 0.56 -0.09 -0.55 8.40 8.24 3nmoA1 ALA 82 HA -0.02 0.02 0.44 -0.75 4.34 4.03 3nmoA1 ALA 82 HB3 -0.06 0.07 0.11 -0.04 1.41 1.50 3nmoA1 PHE 83 H 0.14 0.36 -0.43 -0.55 8.34 7.86 3nmoA1 PHE 83 HA 0.00 0.22 0.68 -0.75 4.62 4.77 3nmoA1 PHE 83 HB2 -0.02 0.03 0.06 -0.04 3.15 3.18 3nmoA1 PHE 83 HB3 -0.02 0.08 0.14 -0.04 3.06 3.22 3nmoA1 PHE 83 HD2 0.00 0.02 -0.21 -0.04 7.28 7.06 3nmoA1 PHE 83 HE2 0.01 -0.02 -0.06 -0.04 7.38 7.27 3nmoA1 PHE 83 HZ 0.00 -0.03 0.03 -0.04 7.32 7.28 3nmoA1 LEU 84 H 0.14 0.46 0.01 -0.55 8.37 8.43 3nmoA1 LEU 84 HA 0.12 0.01 0.35 -0.75 4.35 4.07 3nmoA1 LEU 84 HB2 0.05 0.04 0.26 -0.04 1.64 1.96 3nmoA1 LEU 84 HB3 0.05 -0.06 0.02 -0.04 1.64 1.61 3nmoA1 LEU 84 HG 0.12 0.23 0.14 -0.04 1.64 2.09 3nmoA1 LEU 84 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.89 3nmoA1 LEU 84 HD23 0.16 -0.02 0.00 -0.04 0.89 0.99 3nmoA1 CYS 85 H 0.00 0.64 0.07 -0.55 8.50 8.67 3nmoA1 CYS 85 HA -0.02 -0.02 0.49 -0.75 4.58 4.29 3nmoA1 CYS 85 HB2 -0.02 0.15 0.11 -0.04 2.97 3.17 3nmoA1 CYS 85 HB3 -0.03 0.01 0.02 -0.04 2.97 2.92 3nmoA1 SER 86 H -0.04 0.31 -0.27 -0.55 8.46 7.92 3nmoA1 SER 86 HA -0.02 0.03 0.53 -0.75 4.49 4.28 3nmoA1 SER 86 HB2 -0.12 0.16 0.24 -0.04 3.95 4.19 3nmoA1 SER 86 HB3 -0.09 0.10 -0.15 -0.04 3.93 3.75 3nmoA1 ALA 87 H -0.16 0.49 -0.15 -0.55 8.40 8.03 3nmoA1 ALA 87 HA -0.13 0.01 0.66 -0.75 4.34 4.13 3nmoA1 ALA 87 HB3 -0.21 -0.02 0.17 -0.04 1.41 1.30 3nmoA1 VAL 88 H -0.01 0.92 0.09 -0.55 8.24 8.69 3nmoA1 VAL 88 HA 0.03 -0.03 0.37 -0.75 4.13 3.75 3nmoA1 VAL 88 HB 0.01 0.02 0.12 -0.04 2.12 2.23 3nmoA1 VAL 88 HG13 -0.01 0.02 0.06 -0.04 0.97 1.00 3nmoA1 VAL 88 HG23 0.01 -0.03 0.01 -0.04 0.95 0.90 3nmoA1 LEU 89 H 0.02 0.53 -0.23 -0.55 8.37 8.15 3nmoA1 LEU 89 HA 0.09 -0.01 0.47 -0.75 4.35 4.14 3nmoA1 LEU 89 HB2 0.04 0.12 0.14 -0.04 1.64 1.90 3nmoA1 LEU 89 HB3 0.08 0.13 -0.01 -0.04 1.64 1.80 3nmoA1 LEU 89 HG 0.00 0.04 0.04 -0.04 1.64 1.68 3nmoA1 LEU 89 HD13 0.01 -0.01 -0.18 -0.04 0.93 0.71 3nmoA1 LEU 89 HD23 0.01 -0.03 -0.00 -0.04 0.89 0.83 3nmoA1 ALA 90 H 0.08 0.57 -0.11 -0.55 8.40 8.39 3nmoA1 ALA 90 HA 0.21 -0.05 0.35 -0.75 4.34 4.09 3nmoA1 ALA 90 HB3 0.16 0.04 0.12 -0.04 1.41 1.69 3nmoA1 MET 91 H 0.11 0.69 -0.17 -0.55 8.47 8.55 3nmoA1 MET 91 HA 0.13 0.01 0.36 -0.75 4.52 4.27 3nmoA1 MET 91 HB2 0.07 0.16 0.14 -0.04 2.15 2.48 3nmoA1 MET 91 HB3 0.07 -0.07 -0.07 -0.04 2.03 1.92 3nmoA1 MET 91 HG2 0.03 -0.09 -0.10 -0.04 2.63 2.42 3nmoA1 MET 91 HG3 0.00 0.02 0.07 -0.04 2.56 2.61 3nmoA1 MET 91 HE3 0.02 -0.02 -0.06 -0.04 2.10 2.00 3nmoA1 PHE 92 H 0.28 0.48 -0.23 -0.55 8.34 8.31 3nmoA1 PHE 92 HA 0.11 -0.05 0.49 -0.75 4.62 4.42 3nmoA1 PHE 92 HB2 0.05 0.03 0.16 -0.04 3.15 3.35 3nmoA1 PHE 92 HB3 0.08 0.28 0.22 -0.04 3.06 3.60 3nmoA1 PHE 92 HD2 0.08 0.03 -0.00 -0.04 7.28 7.34 3nmoA1 PHE 92 HE2 0.11 -0.01 -0.04 -0.04 7.38 7.39 3nmoA1 PHE 92 HZ -0.06 -0.03 -0.04 -0.04 7.32 7.15 3nmoA1 GLY 93 H 0.25 0.43 -0.09 -0.55 8.43 8.48 3nmoA1 GLY 93 HA2 -0.04 -0.08 0.53 -0.51 4.01 3.90 3nmoA1 GLY 93 HA3 0.07 0.11 0.50 -0.51 4.01 4.18 3nmoA1 TYR 94 H 0.30 0.59 0.10 -0.55 8.29 8.74 3nmoA1 TYR 94 HA -0.11 0.01 0.31 -0.75 4.56 4.02 3nmoA1 TYR 94 HB2 0.05 0.07 0.10 -0.04 3.06 3.23 3nmoA1 TYR 94 HB3 -0.05 -0.05 -0.09 -0.04 2.98 2.75 3nmoA1 TYR 94 HD2 0.08 0.17 -0.07 -0.04 7.15 7.28 3nmoA1 TYR 94 HE2 0.23 0.09 -0.11 -0.04 6.85 7.02 3nmoA1 PHE 95 H 0.20 0.48 -0.52 -0.55 8.34 7.94 3nmoA1 PHE 95 HA -0.12 -0.03 0.44 -0.75 4.62 4.16 3nmoA1 PHE 95 HB2 -0.02 0.06 0.10 -0.04 3.15 3.25 3nmoA1 PHE 95 HB3 -0.09 0.15 0.19 -0.04 3.06 3.26 3nmoA1 PHE 95 HD2 -0.07 0.02 -0.05 -0.04 7.28 7.14 3nmoA1 PHE 95 HE2 -0.02 -0.03 -0.04 -0.04 7.38 7.24 3nmoA1 PHE 95 HZ -0.07 -0.02 -0.03 -0.04 7.32 7.17 3nmoA1 LEU 96 H -0.09 0.61 0.11 -0.55 8.37 8.45 3nmoA1 LEU 96 HA -0.16 -0.04 0.40 -0.75 4.35 3.79 3nmoA1 LEU 96 HB2 -0.15 0.13 0.20 -0.04 1.64 1.78 3nmoA1 LEU 96 HB3 -0.03 -0.10 0.02 -0.04 1.64 1.49 3nmoA1 LEU 96 HG -0.67 0.33 0.11 -0.04 1.64 1.36 3nmoA1 LEU 96 HD13 -0.20 -0.03 -0.08 -0.04 0.93 0.58 3nmoA1 LEU 96 HD23 -0.06 -0.04 0.00 -0.04 0.89 0.75 3nmoA1 VAL 97 H -0.18 0.52 -0.21 -0.55 8.24 7.82 3nmoA1 VAL 97 HA -0.16 -0.04 0.14 -0.75 4.13 3.32 3nmoA1 VAL 97 HB -0.28 0.16 0.02 -0.04 2.12 1.97 3nmoA1 VAL 97 HG13 -0.25 0.01 -0.23 -0.04 0.97 0.45 3nmoA1 VAL 97 HG23 -0.16 0.02 -0.19 -0.04 0.95 0.58 3nmoA1 ARG 98 H -0.37 0.51 -0.16 -0.55 8.46 7.89 3nmoA1 ARG 98 HA -0.39 0.01 0.38 -0.75 4.34 3.59 3nmoA1 ARG 98 HB2 -0.39 0.03 0.12 -0.04 1.90 1.62 3nmoA1 ARG 98 HB3 -0.41 -0.08 0.09 -0.04 1.80 1.36 3nmoA1 ARG 98 HG2 -0.67 -0.04 0.05 -0.04 1.67 0.97 3nmoA1 ARG 98 HG3 -0.65 0.03 0.03 -0.04 1.67 1.04 3nmoA1 ARG 98 HD2 -3.06 0.03 -0.02 -0.04 3.22 0.13 3nmoA1 ARG 98 HD3 -0.95 -0.03 0.00 -0.04 3.22 2.20 3nmoA1 LYS 99 H -0.66 0.75 -0.04 -0.55 8.42 7.92 3nmoA1 LYS 99 HA -0.56 0.03 0.68 -0.75 4.32 3.72 3nmoA1 LYS 99 HB2 -1.51 0.22 0.08 -0.04 1.87 0.62 3nmoA1 LYS 99 HB3 -2.07 -0.04 -0.05 -0.04 1.79 -0.41 3nmoA1 LYS 99 HG2 -0.69 -0.04 0.04 -0.04 1.46 0.72 3nmoA1 LYS 99 HG3 -1.23 -0.05 -0.01 -0.04 1.46 0.13 3nmoA1 LYS 99 HD2 -0.90 0.00 -0.01 -0.04 1.69 0.75 3nmoA1 LYS 99 HD3 -0.43 0.02 0.10 -0.04 1.68 1.33 3nmoA1 LYS 99 HE2 0.03 -0.01 -0.00 -0.04 2.99 2.97 3nmoA1 LYS 99 HE3 -0.04 -0.02 0.01 -0.04 2.99 2.90 3nmoA1 TYR 100 H -0.32 0.54 -0.07 -0.55 8.29 7.89 3nmoA1 TYR 100 HA -0.13 0.19 1.01 -0.75 4.56 4.88 3nmoA1 TYR 100 HB2 -0.13 0.07 -0.01 -0.04 3.06 2.95 3nmoA1 TYR 100 HB3 -0.09 -0.08 0.07 -0.04 2.98 2.84 3nmoA1 TYR 100 HD2 -0.12 0.03 -0.02 -0.04 7.15 7.00 3nmoA1 TYR 100 HE2 -0.04 -0.02 -0.04 -0.04 6.85 6.71 3nmoA1 ALA 101 H -0.14 0.59 0.04 -0.55 8.40 8.33 3nmoA1 ALA 101 HA -0.10 0.04 0.54 -0.75 4.34 4.07 3nmoA1 ALA 101 HB3 -0.08 -0.00 -0.16 -0.04 1.41 1.13 3nmoA1 PRO 102 HA -0.22 0.10 0.24 -0.51 4.44 4.05 3nmoA1 PRO 102 HB2 -0.09 -0.04 0.02 -0.04 2.28 2.12 3nmoA1 PRO 102 HB3 -0.14 0.05 0.06 -0.04 2.02 1.95 3nmoA1 PRO 102 HG2 -0.11 0.02 0.05 -0.04 2.03 1.95 3nmoA1 PRO 102 HG3 -0.20 0.14 0.11 -0.04 2.03 2.05 3nmoA1 PRO 102 HD2 -0.10 0.03 0.07 -0.04 3.68 3.63 3nmoA1 PRO 102 HD3 -0.15 0.15 -0.01 -0.04 3.65 3.60 3nmoA1 GLU 103 H -0.10 0.06 -0.39 -0.55 8.60 7.63 3nmoA1 GLU 103 HA -0.06 0.13 0.45 -0.75 4.29 4.06 3nmoA1 GLU 103 HB2 -0.06 -0.02 0.08 -0.04 2.09 2.05 3nmoA1 GLU 103 HB3 -0.06 0.01 0.02 -0.04 1.99 1.92 3nmoA1 GLU 103 HG2 -0.09 0.07 -0.31 -0.04 2.34 1.96 3nmoA1 GLU 103 HG3 -0.09 -0.04 -0.10 -0.04 2.34 2.06 3nmoA1 ALA 104 H -0.10 0.75 -0.27 -0.55 8.40 8.22 3nmoA1 ALA 104 HA -0.06 0.03 0.61 -0.75 4.34 4.16 3nmoA1 ALA 104 HB3 -0.07 -0.03 -0.01 -0.04 1.41 1.26 3nmoA1 GLY 105 H -0.12 0.35 -0.28 -0.55 8.43 7.84 3nmoA1 GLY 105 HA2 -0.15 0.07 0.31 -0.51 4.01 3.73 3nmoA1 GLY 105 HA3 -0.13 0.09 0.25 -0.51 4.01 3.71 3nmoA1 GLY 106 H -0.14 0.20 -0.42 -0.55 8.43 7.52 3nmoA1 GLY 106 HA2 -0.35 0.13 0.33 -0.51 4.01 3.62 3nmoA1 GLY 106 HA3 -0.17 -0.09 0.40 -0.51 4.01 3.64 3nmoA1 SER 107 H 0.22 0.03 0.20 -0.55 8.46 8.37 3nmoA1 SER 107 HA 0.20 0.07 0.40 -0.75 4.49 4.40 3nmoA1 SER 107 HB2 0.56 0.09 0.24 -0.04 3.95 4.80 3nmoA1 SER 107 HB3 0.16 -0.25 0.14 -0.04 3.93 3.95 3nmoA1 GLY 108 H 0.04 0.15 -0.03 -0.55 8.43 8.05 3nmoA1 GLY 108 HA2 -0.02 0.10 0.31 -0.51 4.01 3.89 3nmoA1 GLY 108 HA3 -0.03 0.24 0.59 -0.51 4.01 4.30 3nmoA1 ILE 109 H -0.05 0.00 -0.24 -0.55 8.25 7.42 3nmoA1 ILE 109 HA -0.11 0.16 0.68 -0.75 4.18 4.16 3nmoA1 ILE 109 HB -0.63 -0.04 0.06 -0.04 1.89 1.25 3nmoA1 ILE 109 HG12 -0.08 0.05 -0.05 -0.04 1.49 1.37 3nmoA1 ILE 109 HG13 -0.10 0.02 -0.11 -0.04 1.21 0.98 3nmoA1 ILE 109 HG23 -0.43 0.01 -0.14 -0.04 0.93 0.32 3nmoA1 ILE 109 HD13 -0.09 -0.02 -0.09 -0.04 0.88 0.64 3nmoA1 PRO 110 HA -0.02 0.14 0.46 -0.51 4.44 4.51 3nmoA1 PRO 110 HB2 0.05 0.10 -0.12 -0.04 2.28 2.27 3nmoA1 PRO 110 HB3 0.10 0.30 0.14 -0.04 2.02 2.52 3nmoA1 PRO 110 HG2 0.17 0.11 0.04 -0.04 2.03 2.32 3nmoA1 PRO 110 HG3 0.27 -0.00 0.09 -0.04 2.03 2.35 3nmoA1 PRO 110 HD2 0.03 0.10 0.09 -0.04 3.68 3.86 3nmoA1 PRO 110 HD3 -0.03 -0.10 0.19 -0.04 3.65 3.67 3nmoA1 GLU 111 H -0.03 0.07 -0.46 -0.55 8.60 7.64 3nmoA1 GLU 111 HA -0.02 0.12 0.52 -0.75 4.29 4.16 3nmoA1 GLU 111 HB2 -0.04 0.09 0.07 -0.04 2.09 2.17 3nmoA1 GLU 111 HB3 -0.04 0.04 -0.06 -0.04 1.99 1.89 3nmoA1 GLU 111 HG2 -0.02 -0.06 0.03 -0.04 2.34 2.25 3nmoA1 GLU 111 HG3 -0.04 0.19 0.05 -0.04 2.34 2.50 3nmoA1 ILE 112 H -0.05 0.34 -0.18 -0.55 8.25 7.81 3nmoA1 ILE 112 HA -0.04 0.05 0.31 -0.75 4.18 3.74 3nmoA1 ILE 112 HB -0.07 0.08 0.10 -0.04 1.89 1.97 3nmoA1 ILE 112 HG12 -0.05 0.18 0.11 -0.04 1.49 1.69 3nmoA1 ILE 112 HG13 -0.05 -0.02 -0.06 -0.04 1.21 1.04 3nmoA1 ILE 112 HG23 -0.06 -0.01 -0.09 -0.04 0.93 0.72 3nmoA1 ILE 112 HD13 -0.03 0.01 -0.03 -0.04 0.88 0.78 3nmoA1 GLU 113 H -0.07 0.31 -0.41 -0.55 8.60 7.88 3nmoA1 GLU 113 HA -0.10 0.14 0.47 -0.75 4.29 4.05 3nmoA1 GLU 113 HB2 -0.04 -0.05 0.13 -0.04 2.09 2.08 3nmoA1 GLU 113 HB3 -0.04 0.04 -0.05 -0.04 1.99 1.90 3nmoA1 GLU 113 HG2 -0.13 0.13 0.04 -0.04 2.34 2.35 3nmoA1 GLU 113 HG3 -0.12 0.01 -0.05 -0.04 2.34 2.14 3nmoA1 GLY 114 H -0.03 0.45 -0.25 -0.55 8.43 8.06 3nmoA1 GLY 114 HA2 -0.03 0.05 0.37 -0.51 4.01 3.89 3nmoA1 GLY 114 HA3 -0.02 0.09 0.27 -0.51 4.01 3.84 3nmoA1 ALA 115 H -0.03 0.50 -0.21 -0.55 8.40 8.11 3nmoA1 ALA 115 HA 0.01 0.16 0.58 -0.75 4.34 4.34 3nmoA1 ALA 115 HB3 -0.00 0.03 0.01 -0.04 1.41 1.41 3nmoA1 LEU 116 H -0.06 0.50 -0.24 -0.55 8.37 8.03 3nmoA1 LEU 116 HA -0.13 -0.02 0.54 -0.75 4.35 3.98 3nmoA1 LEU 116 HB2 -0.14 0.29 0.16 -0.04 1.64 1.91 3nmoA1 LEU 116 HB3 -0.24 -0.07 0.07 -0.04 1.64 1.36 3nmoA1 LEU 116 HG -0.09 0.04 0.00 -0.04 1.64 1.55 3nmoA1 LEU 116 HD13 -0.17 -0.03 -0.16 -0.04 0.93 0.53 3nmoA1 LEU 116 HD23 -0.15 -0.06 0.01 -0.04 0.89 0.65 3nmoA1 GLU 117 H -0.06 0.17 -0.56 -0.55 8.60 7.61 3nmoA1 GLU 117 HA -0.08 0.15 0.67 -0.75 4.29 4.28 3nmoA1 GLU 117 HB2 -0.03 0.03 0.13 -0.04 2.09 2.18 3nmoA1 GLU 117 HB3 -0.03 -0.03 0.13 -0.04 1.99 2.02 3nmoA1 GLU 117 HG2 -0.08 0.06 -0.06 -0.04 2.34 2.22 3nmoA1 GLU 117 HG3 -0.04 -0.04 -0.06 -0.04 2.34 2.15 3nmoA1 ASP 118 H 0.03 0.31 -0.62 -0.55 8.40 7.58 3nmoA1 ASP 118 HA 0.07 0.08 0.31 -0.75 4.63 4.34 3nmoA1 ASP 118 HB2 0.06 0.18 0.03 -0.04 2.71 2.94 3nmoA1 ASP 118 HB3 0.05 -0.08 0.21 -0.04 2.70 2.84 3nmoA1 GLN 119 H 0.00 0.55 -0.16 -0.55 8.47 8.32 3nmoA1 GLN 119 HA 0.01 0.17 0.87 -0.75 4.36 4.66 3nmoA1 GLN 119 HB2 -0.01 0.01 -0.02 -0.04 2.15 2.10 3nmoA1 GLN 119 HB3 -0.00 -0.07 -0.00 -0.04 2.02 1.90 3nmoA1 GLN 119 HG2 0.00 -0.04 0.04 -0.04 2.40 2.36 3nmoA1 GLN 119 HG3 0.00 0.12 -0.14 -0.04 2.39 2.33 3nmoA1 GLN 119 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.88 3nmoA1 GLN 119 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.64 3nmoA1 ARG 120 H 0.00 0.24 -0.20 -0.55 8.46 7.96 3nmoA1 ARG 120 HA -0.00 0.22 0.77 -0.75 4.34 4.57 3nmoA1 ARG 120 HB2 -0.01 -0.07 -0.18 -0.04 1.90 1.60 3nmoA1 ARG 120 HB3 -0.02 0.04 -0.00 -0.04 1.80 1.78 3nmoA1 ARG 120 HG2 -0.01 -0.05 -0.40 -0.04 1.67 1.17 3nmoA1 ARG 120 HG3 -0.01 -0.04 -0.02 -0.04 1.67 1.56 3nmoA1 ARG 120 HD2 -0.01 0.14 0.12 -0.04 3.22 3.43 3nmoA1 ARG 120 HD3 -0.01 -0.01 -0.08 -0.04 3.22 3.08 3nmoA1 PRO 121 HA 0.03 0.13 0.47 -0.51 4.44 4.56 3nmoA1 PRO 121 HB2 -0.03 -0.12 0.05 -0.04 2.28 2.14 3nmoA1 PRO 121 HB3 0.02 0.07 0.07 -0.04 2.02 2.14 3nmoA1 PRO 121 HG2 -0.04 -0.03 -0.02 -0.04 2.03 1.90 3nmoA1 PRO 121 HG3 -0.01 0.09 0.03 -0.04 2.03 2.10 3nmoA1 PRO 121 HD2 -0.02 0.10 0.17 -0.04 3.68 3.89 3nmoA1 PRO 121 HD3 0.00 0.22 0.07 -0.04 3.65 3.89 3nmoA1 VAL 122 H -0.01 0.14 -0.03 -0.55 8.24 7.79 3nmoA1 VAL 122 HA -0.07 0.17 0.54 -0.75 4.13 4.01 3nmoA1 VAL 122 HB 0.10 -0.01 0.11 -0.04 2.12 2.27 3nmoA1 VAL 122 HG13 0.08 -0.02 0.03 -0.04 0.97 1.02 3nmoA1 VAL 122 HG23 0.02 0.04 -0.27 -0.04 0.95 0.70 3nmoA1 ARG 123 H -0.32 0.24 -0.09 -0.55 8.46 7.73 3nmoA1 ARG 123 HA -2.01 0.11 0.37 -0.75 4.34 2.05 3nmoA1 ARG 123 HB2 -0.63 -0.01 0.23 -0.04 1.90 1.45 3nmoA1 ARG 123 HB3 -1.05 0.06 0.12 -0.04 1.80 0.89 3nmoA1 ARG 123 HG2 -0.24 -0.10 0.00 -0.04 1.67 1.29 3nmoA1 ARG 123 HG3 -0.24 0.05 0.01 -0.04 1.67 1.45 3nmoA1 ARG 123 HD2 0.03 0.02 0.01 -0.04 3.22 3.24 3nmoA1 ARG 123 HD3 -0.05 0.06 0.00 -0.04 3.22 3.19 3nmoA1 TRP 124 H -0.59 0.65 0.35 -0.55 7.97 7.83 3nmoA1 TRP 124 HA -0.26 -0.03 0.21 -0.75 4.62 3.79 3nmoA1 TRP 124 HB2 -0.03 0.00 -0.02 -0.04 3.23 3.14 3nmoA1 TRP 124 HB3 -0.10 0.11 0.11 -0.04 3.23 3.32 3nmoA1 TRP 124 HD1 0.07 0.15 0.10 -0.04 7.22 7.49 3nmoA1 TRP 124 HE1 0.36 0.04 -0.01 -0.04 10.20 10.54 3nmoA1 TRP 124 HE3 0.14 -0.01 -0.38 -0.04 7.59 7.30 3nmoA1 TRP 124 HZ2 0.13 0.03 -0.00 -0.04 7.44 7.56 3nmoA1 TRP 124 HZ3 0.14 0.02 -0.04 -0.04 7.13 7.21 3nmoA1 TRP 124 HH2 0.08 0.02 -0.01 -0.04 7.19 7.24 3nmoA1 TRP 125 H -1.27 0.10 -0.18 -0.55 7.97 6.06 3nmoA1 TRP 125 HA -0.07 0.08 0.37 -0.75 4.62 4.25 3nmoA1 TRP 125 HB2 -0.33 0.06 0.04 -0.04 3.23 2.96 3nmoA1 TRP 125 HB3 -1.03 0.01 0.09 -0.04 3.23 2.25 3nmoA1 TRP 125 HD1 -0.22 0.07 -0.11 -0.04 7.22 6.92 3nmoA1 TRP 125 HE1 -0.19 0.05 -0.00 -0.04 10.20 10.02 3nmoA1 TRP 125 HE3 -3.14 0.01 0.05 -0.04 7.59 4.48 3nmoA1 TRP 125 HZ2 -0.17 0.04 -0.00 -0.04 7.44 7.26 3nmoA1 TRP 125 HZ3 -0.47 0.07 0.04 -0.04 7.13 6.72 3nmoA1 TRP 125 HH2 -0.15 0.02 -0.03 -0.04 7.19 6.98 3nmoA1 ARG 126 H -0.82 0.25 -0.33 -0.55 8.46 7.00 3nmoA1 ARG 126 HA -0.07 0.16 0.77 -0.75 4.34 4.44 3nmoA1 ARG 126 HB2 -0.43 -0.01 0.20 -0.04 1.90 1.62 3nmoA1 ARG 126 HB3 -0.13 0.16 0.02 -0.04 1.80 1.80 3nmoA1 ARG 126 HG2 0.01 0.01 0.03 -0.04 1.67 1.68 3nmoA1 ARG 126 HG3 -0.06 -0.14 -0.02 -0.04 1.67 1.41 3nmoA1 ARG 126 HD2 -0.11 -0.14 0.08 -0.04 3.22 3.02 3nmoA1 ARG 126 HD3 -0.02 0.71 0.22 -0.04 3.22 4.09 3nmoA1 VAL 127 H -0.30 0.53 0.12 -0.55 8.24 8.04 3nmoA1 VAL 127 HA -0.07 0.04 0.29 -0.75 4.13 3.63 3nmoA1 VAL 127 HB -0.12 -0.05 -0.16 -0.04 2.12 1.74 3nmoA1 VAL 127 HG13 -0.05 0.01 -0.24 -0.04 0.97 0.65 3nmoA1 VAL 127 HG23 -0.17 0.01 -0.10 -0.04 0.95 0.66 3nmoA1 LEU 128 H 0.03 0.54 -0.13 -0.55 8.37 8.26 3nmoA1 LEU 128 HA 0.04 -0.00 0.38 -0.75 4.35 4.01 3nmoA1 LEU 128 HB2 0.17 0.25 0.09 -0.04 1.64 2.12 3nmoA1 LEU 128 HB3 0.06 -0.04 -0.05 -0.04 1.64 1.57 3nmoA1 LEU 128 HG 0.22 -0.04 -0.02 -0.04 1.64 1.75 3nmoA1 LEU 128 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.83 3nmoA1 LEU 128 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 3nmoA1 PRO 129 HA 0.24 0.03 0.44 -0.51 4.44 4.65 3nmoA1 PRO 129 HB2 0.21 0.01 -0.00 -0.04 2.28 2.45 3nmoA1 PRO 129 HB3 0.22 -0.01 0.08 -0.04 2.02 2.27 3nmoA1 PRO 129 HG2 0.04 0.12 0.11 -0.04 2.03 2.26 3nmoA1 PRO 129 HG3 0.07 0.06 0.10 -0.04 2.03 2.23 3nmoA1 PRO 129 HD2 0.05 0.07 -0.44 -0.04 3.68 3.32 3nmoA1 PRO 129 HD3 0.12 0.07 0.04 -0.04 3.65 3.83 3nmoA1 VAL 130 H 0.07 0.54 -0.23 -0.55 8.24 8.07 3nmoA1 VAL 130 HA 0.12 -0.00 0.27 -0.75 4.13 3.76 3nmoA1 VAL 130 HB -0.00 0.06 -0.02 -0.04 2.12 2.12 3nmoA1 VAL 130 HG13 -0.04 -0.02 -0.36 -0.04 0.97 0.51 3nmoA1 VAL 130 HG23 0.05 0.01 -0.11 -0.04 0.95 0.86 3nmoA1 LYS 131 H 0.05 0.76 -0.03 -0.55 8.42 8.64 3nmoA1 LYS 131 HA 0.01 0.06 0.37 -0.75 4.32 4.02 3nmoA1 LYS 131 HB2 -0.01 0.00 0.10 -0.04 1.87 1.93 3nmoA1 LYS 131 HB3 0.02 0.04 0.04 -0.04 1.79 1.85 3nmoA1 LYS 131 HG2 -0.05 -0.05 -0.02 -0.04 1.46 1.30 3nmoA1 LYS 131 HG3 -0.04 -0.09 0.01 -0.04 1.46 1.29 3nmoA1 LYS 131 HD2 -0.03 0.09 0.06 -0.04 1.69 1.76 3nmoA1 LYS 131 HD3 -0.04 -0.06 -0.01 -0.04 1.68 1.52 3nmoA1 LYS 131 HE2 -0.05 -0.06 -0.28 -0.04 2.99 2.56 3nmoA1 LYS 131 HE3 -0.03 -0.16 -0.10 -0.04 2.99 2.66 3nmoA1 PHE 132 H 0.21 0.41 -0.37 -0.55 8.34 8.03 3nmoA1 PHE 132 HA 0.10 0.01 0.36 -0.75 4.62 4.33 3nmoA1 PHE 132 HB2 -0.09 0.06 0.10 -0.04 3.15 3.18 3nmoA1 PHE 132 HB3 -0.22 0.09 0.19 -0.04 3.06 3.08 3nmoA1 PHE 132 HD2 -0.92 -0.01 -0.08 -0.04 7.28 6.24 3nmoA1 PHE 132 HE2 -0.26 0.02 -0.07 -0.04 7.38 7.02 3nmoA1 PHE 132 HZ -0.13 0.01 -0.19 -0.04 7.32 6.97 3nmoA1 PHE 133 H 0.31 0.69 0.10 -0.55 8.34 8.88 3nmoA1 PHE 133 HA 0.02 0.06 0.50 -0.75 4.62 4.44 3nmoA1 PHE 133 HB2 0.16 0.11 0.10 -0.04 3.15 3.48 3nmoA1 PHE 133 HB3 0.38 -0.03 0.03 -0.04 3.06 3.40 3nmoA1 PHE 133 HD2 0.20 0.09 0.05 -0.04 7.28 7.58 3nmoA1 PHE 133 HE2 0.16 -0.02 -0.01 -0.04 7.38 7.47 3nmoA1 PHE 133 HZ 0.16 -0.02 -0.02 -0.04 7.32 7.39 3nmoA1 GLY 134 H 0.16 0.57 -0.18 -0.55 8.43 8.43 3nmoA1 GLY 134 HA2 0.03 -0.01 0.46 -0.51 4.01 3.98 3nmoA1 GLY 134 HA3 0.01 0.18 0.34 -0.51 4.01 4.04 3nmoA1 GLY 135 H 0.12 0.50 -0.17 -0.55 8.43 8.34 3nmoA1 GLY 135 HA2 0.11 0.18 0.57 -0.51 4.01 4.37 3nmoA1 GLY 135 HA3 0.28 0.08 0.27 -0.51 4.01 4.13 3nmoA1 LEU 136 H 0.03 0.35 -0.39 -0.55 8.37 7.81 3nmoA1 LEU 136 HA -0.36 -0.03 0.35 -0.75 4.35 3.55 3nmoA1 LEU 136 HB2 -0.21 0.17 0.30 -0.04 1.64 1.85 3nmoA1 LEU 136 HB3 0.04 0.04 0.01 -0.04 1.64 1.70 3nmoA1 LEU 136 HG -0.21 -0.01 -0.06 -0.04 1.64 1.31 3nmoA1 LEU 136 HD13 -0.94 -0.00 0.06 -0.04 0.93 0.00 3nmoA1 LEU 136 HD23 -0.38 -0.02 -0.02 -0.04 0.89 0.43 3nmoA1 GLY 137 H 0.18 0.47 -0.27 -0.55 8.43 8.26 3nmoA1 GLY 137 HA2 0.17 -0.01 0.43 -0.51 4.01 4.09 3nmoA1 GLY 137 HA3 0.26 0.08 0.33 -0.51 4.01 4.16 3nmoA1 THR 138 H 0.10 0.55 0.10 -0.55 8.28 8.48 3nmoA1 THR 138 HA 0.11 -0.02 0.37 -0.75 4.39 4.09 3nmoA1 THR 138 HB 0.08 -0.07 0.00 -0.04 4.32 4.28 3nmoA1 THR 138 HG23 -0.02 0.03 0.14 -0.04 1.22 1.34 3nmoA1 LEU 139 H 0.07 0.86 0.03 -0.55 8.37 8.78 3nmoA1 LEU 139 HA 0.08 0.05 0.54 -0.75 4.35 4.26 3nmoA1 LEU 139 HB2 0.07 0.25 0.06 -0.04 1.64 1.98 3nmoA1 LEU 139 HB3 0.04 -0.09 -0.02 -0.04 1.64 1.53 3nmoA1 LEU 139 HG 0.13 0.12 0.02 -0.04 1.64 1.86 3nmoA1 LEU 139 HD13 0.17 -0.04 -0.07 -0.04 0.93 0.94 3nmoA1 LEU 139 HD23 0.28 -0.07 -0.23 -0.04 0.89 0.83 3nmoA1 GLY 140 H 0.00 0.41 -0.37 -0.55 8.43 7.93 3nmoA1 GLY 140 HA2 -0.01 0.00 0.70 -0.51 4.01 4.19 3nmoA1 GLY 140 HA3 0.01 0.16 0.39 -0.51 4.01 4.06 3nmoA1 GLY 141 H 0.05 0.35 -0.34 -0.55 8.43 7.94 3nmoA1 GLY 141 HA2 0.02 0.03 0.50 -0.51 4.01 4.05 3nmoA1 GLY 141 HA3 0.04 0.03 0.36 -0.51 4.01 3.93 3nmoA1 GLY 142 H 0.04 0.27 -0.51 -0.55 8.43 7.68 3nmoA1 GLY 142 HA2 0.05 -0.03 0.30 -0.51 4.01 3.83 3nmoA1 GLY 142 HA3 0.04 0.08 0.58 -0.51 4.01 4.20 3nmoA1 MET 143 H 0.06 0.30 -0.09 -0.55 8.47 8.20 3nmoA1 MET 143 HA 0.07 0.07 0.53 -0.75 4.52 4.43 3nmoA1 MET 143 HB2 0.10 0.00 -0.11 -0.04 2.15 2.10 3nmoA1 MET 143 HB3 0.11 -0.05 -0.04 -0.04 2.03 2.01 3nmoA1 MET 143 HG2 0.09 0.07 0.04 -0.04 2.63 2.79 3nmoA1 MET 143 HG3 0.08 0.10 0.09 -0.04 2.56 2.79 3nmoA1 MET 143 HE3 0.26 0.02 -0.06 -0.04 2.10 2.28 3nmoA1 VAL 144 H 0.08 0.14 0.07 -0.55 8.24 7.98 3nmoA1 VAL 144 HA 0.06 0.37 0.33 -0.75 4.13 4.14 3nmoA1 VAL 144 HB 0.08 -0.02 0.14 -0.04 2.12 2.27 3nmoA1 VAL 144 HG13 0.03 0.03 -0.04 -0.04 0.97 0.95 3nmoA1 VAL 144 HG23 0.04 -0.01 0.03 -0.04 0.95 0.97 3nmoA1 LEU 145 H 0.09 0.57 0.03 -0.55 8.37 8.52 3nmoA1 LEU 145 HA 0.14 0.22 0.84 -0.75 4.35 4.79 3nmoA1 LEU 145 HB2 0.13 0.03 -0.13 -0.04 1.64 1.63 3nmoA1 LEU 145 HB3 0.16 -0.18 -0.07 -0.04 1.64 1.52 3nmoA1 LEU 145 HG 0.13 -0.15 -0.78 -0.04 1.64 0.80 3nmoA1 LEU 145 HD13 0.10 0.04 -0.31 -0.04 0.93 0.71 3nmoA1 LEU 145 HD23 0.24 0.08 -0.43 -0.04 0.89 0.73 3nmoA1 GLY 146 H 0.13 0.53 0.26 -0.55 8.43 8.80 3nmoA1 GLY 146 HA2 0.15 0.22 0.64 -0.51 4.01 4.51 3nmoA1 GLY 146 HA3 0.17 -0.26 0.38 -0.51 4.01 3.78 3nmoA1 ARG 147 H 0.13 0.19 0.18 -0.55 8.46 8.41 3nmoA1 ARG 147 HA 0.07 0.25 0.68 -0.75 4.34 4.59 3nmoA1 ARG 147 HB2 -0.03 0.01 0.07 -0.04 1.90 1.91 3nmoA1 ARG 147 HB3 0.01 0.05 0.13 -0.04 1.80 1.94 3nmoA1 ARG 147 HG2 0.41 0.09 0.00 -0.04 1.67 2.13 3nmoA1 ARG 147 HG3 0.20 -0.05 0.06 -0.04 1.67 1.84 3nmoA1 ARG 147 HD2 0.17 0.04 0.03 -0.04 3.22 3.42 3nmoA1 ARG 147 HD3 0.14 0.04 0.04 -0.04 3.22 3.40 3nmoA1 GLU 148 H 0.02 -0.05 -0.15 -0.55 8.60 7.87 3nmoA1 GLU 148 HA -0.20 0.16 0.35 -0.75 4.29 3.84 3nmoA1 GLU 148 HB2 0.02 -0.15 0.05 -0.04 2.09 1.98 3nmoA1 GLU 148 HB3 -0.24 0.10 -0.02 -0.04 1.99 1.79 3nmoA1 GLU 148 HG2 0.30 0.02 -0.01 -0.04 2.34 2.61 3nmoA1 GLU 148 HG3 0.01 0.15 0.01 -0.04 2.34 2.47 3nmoA1 GLY 149 H 0.05 -0.07 -0.06 -0.55 8.43 7.80 3nmoA1 GLY 149 HA2 -0.01 -0.08 0.37 -0.51 4.01 3.78 3nmoA1 GLY 149 HA3 0.06 0.08 0.27 -0.51 4.01 3.90 3nmoA1 PRO 150 HA -0.15 0.10 0.38 -0.51 4.44 4.27 3nmoA1 PRO 150 HB2 -0.66 0.09 0.04 -0.04 2.28 1.71 3nmoA1 PRO 150 HB3 -0.56 0.10 -0.01 -0.04 2.02 1.52 3nmoA1 PRO 150 HG2 -0.06 0.06 0.04 -0.04 2.03 2.03 3nmoA1 PRO 150 HG3 -0.04 0.13 -0.08 -0.04 2.03 2.00 3nmoA1 PRO 150 HD2 -0.05 -0.18 -0.47 -0.04 3.68 2.94 3nmoA1 PRO 150 HD3 0.02 0.03 -0.04 -0.04 3.65 3.61 3nmoA1 THR 151 H -0.24 0.52 -0.11 -0.55 8.28 7.91 3nmoA1 THR 151 HA -0.20 0.05 0.31 -0.75 4.39 3.80 3nmoA1 THR 151 HB -0.13 -0.01 0.09 -0.04 4.32 4.23 3nmoA1 THR 151 HG23 -0.23 0.01 0.03 -0.04 1.22 0.99 3nmoA1 VAL 152 H -0.12 0.77 -0.08 -0.55 8.24 8.26 3nmoA1 VAL 152 HA -0.06 0.07 0.74 -0.75 4.13 4.13 3nmoA1 VAL 152 HB -0.08 0.09 0.09 -0.04 2.12 2.17 3nmoA1 VAL 152 HG13 -0.01 -0.02 -0.10 -0.04 0.97 0.80 3nmoA1 VAL 152 HG23 -0.08 0.03 -0.01 -0.04 0.95 0.85 3nmoA1 GLN 153 H -0.07 0.68 0.00 -0.55 8.47 8.53 3nmoA1 GLN 153 HA -0.05 -0.05 0.41 -0.75 4.36 3.91 3nmoA1 GLN 153 HB2 -0.05 0.03 0.11 -0.04 2.15 2.20 3nmoA1 GLN 153 HB3 -0.06 0.14 0.11 -0.04 2.02 2.17 3nmoA1 GLN 153 HG2 -0.05 -0.05 -0.23 -0.04 2.40 2.03 3nmoA1 GLN 153 HG3 -0.05 -0.11 0.04 -0.04 2.39 2.24 3nmoA1 GLN 153 HE21 -0.06 0.58 -0.07 -0.04 6.97 7.38 3nmoA1 GLN 153 HE22 -0.06 -0.16 -0.08 -0.04 7.69 7.35 3nmoA1 ILE 154 H -0.09 0.83 -0.06 -0.55 8.25 8.39 3nmoA1 ILE 154 HA -0.03 -0.01 0.45 -0.75 4.18 3.83 3nmoA1 ILE 154 HB -0.10 0.12 0.08 -0.04 1.89 1.96 3nmoA1 ILE 154 HG12 0.01 -0.02 -0.00 -0.04 1.49 1.43 3nmoA1 ILE 154 HG13 -0.05 0.05 0.00 -0.04 1.21 1.16 3nmoA1 ILE 154 HG23 -0.04 -0.03 -0.16 -0.04 0.93 0.66 3nmoA1 ILE 154 HD13 0.04 -0.03 -0.20 -0.04 0.88 0.66 3nmoA1 GLY 155 H -0.07 0.38 -0.49 -0.55 8.43 7.70 3nmoA1 GLY 155 HA2 -0.05 -0.07 0.38 -0.51 4.01 3.76 3nmoA1 GLY 155 HA3 -0.05 0.33 0.38 -0.51 4.01 4.16 3nmoA1 GLY 156 H -0.04 0.87 -0.03 -0.55 8.43 8.68 3nmoA1 GLY 156 HA2 -0.03 0.04 0.43 -0.51 4.01 3.93 3nmoA1 GLY 156 HA3 -0.03 0.08 0.32 -0.51 4.01 3.87 3nmoA1 ASN 157 H -0.02 0.54 -0.35 -0.55 8.53 8.15 3nmoA1 ASN 157 HA 0.04 -0.02 0.44 -0.75 4.76 4.47 3nmoA1 ASN 157 HB2 -0.00 0.31 0.11 -0.04 2.88 3.25 3nmoA1 ASN 157 HB3 0.08 -0.10 -0.07 -0.04 2.79 2.66 3nmoA1 ASN 157 HD21 -0.04 -0.05 -0.10 -0.04 7.03 6.80 3nmoA1 ASN 157 HD22 -0.02 0.13 0.02 -0.04 7.74 7.82 3nmoA1 ILE 158 H -0.05 0.57 -0.19 -0.55 8.25 8.03 3nmoA1 ILE 158 HA -0.18 0.00 0.60 -0.75 4.18 3.85 3nmoA1 ILE 158 HB -0.07 0.19 0.21 -0.04 1.89 2.18 3nmoA1 ILE 158 HG12 -0.10 -0.08 0.01 -0.04 1.49 1.28 3nmoA1 ILE 158 HG13 -0.06 0.23 0.05 -0.04 1.21 1.39 3nmoA1 ILE 158 HG23 -0.09 -0.05 -0.07 -0.04 0.93 0.67 3nmoA1 ILE 158 HD13 -0.07 -0.03 -0.15 -0.04 0.88 0.59 3nmoA1 GLY 159 H -0.06 0.54 -0.09 -0.55 8.43 8.28 3nmoA1 GLY 159 HA2 -0.05 -0.06 0.47 -0.51 4.01 3.85 3nmoA1 GLY 159 HA3 -0.04 0.21 0.29 -0.51 4.01 3.96 3nmoA1 ARG 160 H -0.02 0.57 -0.03 -0.55 8.46 8.43 3nmoA1 ARG 160 HA 0.02 -0.01 0.37 -0.75 4.34 3.98 3nmoA1 ARG 160 HB2 0.08 0.03 0.12 -0.04 1.90 2.09 3nmoA1 ARG 160 HB3 0.11 0.11 0.17 -0.04 1.80 2.15 3nmoA1 ARG 160 HG2 0.34 0.07 0.09 -0.04 1.67 2.13 3nmoA1 ARG 160 HG3 0.36 -0.05 -0.08 -0.04 1.67 1.87 3nmoA1 ARG 160 HD2 0.11 -0.02 0.06 -0.04 3.22 3.33 3nmoA1 ARG 160 HD3 0.14 0.03 0.02 -0.04 3.22 3.37 3nmoA1 MET 161 H -0.30 0.29 -0.60 -0.55 8.47 7.31 3nmoA1 MET 161 HA -1.22 0.00 0.43 -0.75 4.52 2.98 3nmoA1 MET 161 HB2 -0.91 0.14 0.19 -0.04 2.15 1.53 3nmoA1 MET 161 HB3 -0.50 0.11 0.18 -0.04 2.03 1.78 3nmoA1 MET 161 HG2 -0.84 -0.03 -0.11 -0.04 2.63 1.61 3nmoA1 MET 161 HG3 -3.11 -0.06 0.04 -0.04 2.56 -0.60 3nmoA1 MET 161 HE3 -0.22 0.00 -0.04 -0.04 2.10 1.80 3nmoA1 VAL 162 H -0.18 0.61 0.05 -0.55 8.24 8.17 3nmoA1 VAL 162 HA -0.01 0.05 0.59 -0.75 4.13 4.00 3nmoA1 VAL 162 HB 0.08 -0.05 0.12 -0.04 2.12 2.23 3nmoA1 VAL 162 HG13 -0.07 0.08 0.03 -0.04 0.97 0.97 3nmoA1 VAL 162 HG23 -0.05 0.03 -0.04 -0.04 0.95 0.85 3nmoA1 LEU 163 H -0.04 0.47 -0.27 -0.55 8.37 7.99 3nmoA1 LEU 163 HA 0.05 -0.05 0.44 -0.75 4.35 4.04 3nmoA1 LEU 163 HB2 0.01 -0.01 0.01 -0.04 1.64 1.61 3nmoA1 LEU 163 HB3 0.03 0.22 0.12 -0.04 1.64 1.98 3nmoA1 LEU 163 HG 0.06 0.04 -0.31 -0.04 1.64 1.39 3nmoA1 LEU 163 HD13 0.02 -0.01 -0.27 -0.04 0.93 0.62 3nmoA1 LEU 163 HD23 0.05 0.01 -0.07 -0.04 0.89 0.84 3nmoA1 ASP 164 H 0.02 0.48 -0.17 -0.55 8.40 8.18 3nmoA1 ASP 164 HA 0.12 0.05 0.46 -0.75 4.63 4.51 3nmoA1 ASP 164 HB2 0.26 0.09 0.17 -0.04 2.71 3.19 3nmoA1 ASP 164 HB3 0.32 -0.04 0.06 -0.04 2.70 3.00 3nmoA1 ILE 165 H 0.02 0.34 -0.21 -0.55 8.25 7.85 3nmoA1 ILE 165 HA -0.02 0.09 0.57 -0.75 4.18 4.06 3nmoA1 ILE 165 HB -0.00 0.03 0.20 -0.04 1.89 2.08 3nmoA1 ILE 165 HG12 -0.04 -0.03 0.04 -0.04 1.49 1.43 3nmoA1 ILE 165 HG13 -0.08 0.03 0.03 -0.04 1.21 1.14 3nmoA1 ILE 165 HG23 -0.33 -0.01 -0.09 -0.04 0.93 0.46 3nmoA1 ILE 165 HD13 -0.14 -0.02 -0.04 -0.04 0.88 0.65 3nmoA1 PHE 166 H 0.28 0.45 -0.12 -0.55 8.34 8.40 3nmoA1 PHE 166 HA -0.00 0.14 0.63 -0.75 4.62 4.63 3nmoA1 PHE 166 HB2 -0.01 0.09 0.13 -0.04 3.15 3.32 3nmoA1 PHE 166 HB3 -0.00 -0.08 0.15 -0.04 3.06 3.09 3nmoA1 PHE 166 HD2 -0.01 0.10 0.06 -0.04 7.28 7.40 3nmoA1 PHE 166 HE2 -0.00 -0.02 -0.01 -0.04 7.38 7.31 3nmoA1 PHE 166 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.25 3nmoA1 ARG 167 H 0.07 0.23 -0.93 -0.55 8.46 7.28 3nmoA1 ARG 167 HA 0.06 0.07 0.26 -0.75 4.34 3.98 3nmoA1 ARG 167 HB2 0.03 0.03 -0.13 -0.04 1.90 1.79 3nmoA1 ARG 167 HB3 0.03 -0.07 0.19 -0.04 1.80 1.91 3nmoA1 ARG 167 HG2 -0.00 0.10 -0.06 -0.04 1.67 1.66 3nmoA1 ARG 167 HG3 0.00 -0.08 0.01 -0.04 1.67 1.56 3nmoA1 ARG 167 HD2 0.04 0.25 0.12 -0.04 3.22 3.59 3nmoA1 ARG 167 HD3 0.01 -0.05 0.06 -0.04 3.22 3.20 3nmoA1 LEU 168 H 0.10 0.41 -0.21 -0.55 8.37 8.12 3nmoA1 LEU 168 HA 0.05 0.07 0.32 -0.75 4.35 4.04 3nmoA1 LEU 168 HB2 0.05 0.08 0.07 -0.04 1.64 1.80 3nmoA1 LEU 168 HB3 0.02 -0.09 -0.04 -0.04 1.64 1.49 3nmoA1 LEU 168 HG 0.11 0.12 -0.05 -0.04 1.64 1.78 3nmoA1 LEU 168 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.81 3nmoA1 LEU 168 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 3nmoA1 LYS 169 H 0.01 0.07 0.20 -0.55 8.42 8.14 3nmoA1 LYS 169 HA 0.01 0.18 0.57 -0.75 4.32 4.32 3nmoA1 LYS 169 HB2 0.00 -0.07 0.13 -0.04 1.87 1.89 3nmoA1 LYS 169 HB3 0.00 -0.02 0.03 -0.04 1.79 1.77 3nmoA1 LYS 169 HG2 0.02 0.07 0.05 -0.04 1.46 1.55 3nmoA1 LYS 169 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 3nmoA1 LYS 169 HD2 0.01 -0.07 0.01 -0.04 1.69 1.59 3nmoA1 LYS 169 HD3 0.02 0.13 -0.17 -0.04 1.68 1.61 3nmoA1 LYS 169 HE2 0.02 0.18 0.03 -0.04 2.99 3.17 3nmoA1 LYS 169 HE3 0.01 -0.06 0.02 -0.04 2.99 2.92 3nmoA1 GLY 170 H -0.01 0.19 0.15 -0.55 8.43 8.22 3nmoA1 GLY 170 HA2 -0.03 0.07 0.41 -0.51 4.01 3.95 3nmoA1 GLY 170 HA3 -0.02 0.06 0.21 -0.51 4.01 3.75 3nmoA1 ASP 171 H -0.06 0.20 0.18 -0.55 8.40 8.16 3nmoA1 ASP 171 HA -0.27 0.11 0.40 -0.75 4.63 4.12 3nmoA1 ASP 171 HB2 -0.07 -0.03 0.15 -0.04 2.71 2.72 3nmoA1 ASP 171 HB3 -0.23 0.07 0.07 -0.04 2.70 2.56 3nmoA1 GLU 172 H -0.04 0.09 -0.11 -0.55 8.60 7.99 3nmoA1 GLU 172 HA 0.01 0.19 0.45 -0.75 4.29 4.19 3nmoA1 GLU 172 HB2 0.01 0.02 0.12 -0.04 2.09 2.20 3nmoA1 GLU 172 HB3 -0.00 -0.00 0.11 -0.04 1.99 2.06 3nmoA1 GLU 172 HG2 0.02 -0.05 -0.07 -0.04 2.34 2.20 3nmoA1 GLU 172 HG3 0.04 0.05 0.02 -0.04 2.34 2.41 3nmoA1 ALA 173 H -0.02 0.25 -0.08 -0.55 8.40 8.00 3nmoA1 ALA 173 HA -0.00 -0.05 0.48 -0.75 4.34 4.02 3nmoA1 ALA 173 HB3 -0.01 0.05 0.00 -0.04 1.41 1.41 3nmoA1 ARG 174 H -0.07 0.40 -0.24 -0.55 8.46 8.00 3nmoA1 ARG 174 HA 0.00 0.02 0.27 -0.75 4.34 3.88 3nmoA1 ARG 174 HB2 -0.05 0.01 -0.03 -0.04 1.90 1.79 3nmoA1 ARG 174 HB3 -0.21 0.03 0.11 -0.04 1.80 1.68 3nmoA1 ARG 174 HG2 0.02 0.05 -0.22 -0.04 1.67 1.48 3nmoA1 ARG 174 HG3 0.03 -0.04 -0.02 -0.04 1.67 1.60 3nmoA1 ARG 174 HD2 0.03 0.02 -0.04 -0.04 3.22 3.20 3nmoA1 ARG 174 HD3 -0.02 -0.04 -0.06 -0.04 3.22 3.06 3nmoA1 HIS 175 H -0.10 0.73 0.07 -0.55 8.41 8.57 3nmoA1 HIS 175 HA -0.03 0.10 0.53 -0.75 4.63 4.48 3nmoA1 HIS 175 HB2 -0.02 0.16 0.18 -0.04 3.26 3.54 3nmoA1 HIS 175 HB3 -0.06 -0.07 -0.03 -0.04 3.20 3.00 3nmoA1 HIS 175 HD2 -0.02 0.00 -0.07 -0.04 6.97 6.84 3nmoA1 HIS 175 HE1 -0.00 0.06 0.04 -0.04 7.75 7.80 3nmoA1 THR 176 H 0.05 0.54 -0.08 -0.55 8.28 8.24 3nmoA1 THR 176 HA 0.01 -0.02 0.54 -0.75 4.39 4.17 3nmoA1 THR 176 HB 0.03 0.19 0.27 -0.04 4.32 4.76 3nmoA1 THR 176 HG23 0.04 -0.02 -0.05 -0.04 1.22 1.15 3nmoA1 LEU 177 H 0.01 0.62 0.04 -0.55 8.37 8.49 3nmoA1 LEU 177 HA -0.00 -0.03 0.42 -0.75 4.35 3.98 3nmoA1 LEU 177 HB2 -0.00 0.21 0.07 -0.04 1.64 1.88 3nmoA1 LEU 177 HB3 -0.02 0.02 0.02 -0.04 1.64 1.62 3nmoA1 LEU 177 HG -0.01 0.04 0.10 -0.04 1.64 1.73 3nmoA1 LEU 177 HD13 -0.03 -0.00 -0.05 -0.04 0.93 0.81 3nmoA1 LEU 177 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.71 3nmoA1 LEU 178 H 0.02 0.38 -0.40 -0.55 8.37 7.81 3nmoA1 LEU 178 HA -0.01 0.07 0.60 -0.75 4.35 4.25 3nmoA1 LEU 178 HB2 0.04 0.20 0.15 -0.04 1.64 1.98 3nmoA1 LEU 178 HB3 0.03 0.08 0.11 -0.04 1.64 1.82 3nmoA1 LEU 178 HG -0.02 -0.06 -0.11 -0.04 1.64 1.41 3nmoA1 LEU 178 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 3nmoA1 LEU 178 HD23 0.04 -0.00 -0.17 -0.04 0.89 0.72 3nmoA1 ALA 179 H -0.03 0.45 -0.20 -0.55 8.40 8.08 3nmoA1 ALA 179 HA -0.09 0.07 0.52 -0.75 4.34 4.09 3nmoA1 ALA 179 HB3 -0.16 0.02 0.10 -0.04 1.41 1.33 3nmoA1 THR 180 H -0.02 0.57 -0.09 -0.55 8.28 8.19 3nmoA1 THR 180 HA 0.01 -0.02 0.51 -0.75 4.39 4.14 3nmoA1 THR 180 HB 0.00 0.10 0.16 -0.04 4.32 4.54 3nmoA1 THR 180 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.12 3nmoA1 GLY 181 H -0.02 0.55 -0.17 -0.55 8.43 8.24 3nmoA1 GLY 181 HA2 -0.03 0.00 0.23 -0.51 4.01 3.70 3nmoA1 GLY 181 HA3 -0.03 0.20 -0.02 -0.51 4.01 3.65 3nmoA1 ALA 182 H -0.03 0.34 -0.40 -0.55 8.40 7.76 3nmoA1 ALA 182 HA -0.03 0.09 0.58 -0.75 4.34 4.23 3nmoA1 ALA 182 HB3 -0.03 0.03 0.11 -0.04 1.41 1.47 3nmoA1 ALA 183 H -0.01 0.74 -0.01 -0.55 8.40 8.57 3nmoA1 ALA 183 HA 0.07 0.03 0.40 -0.75 4.34 4.08 3nmoA1 ALA 183 HB3 0.03 -0.02 0.01 -0.04 1.41 1.39 3nmoA1 ALA 184 H -0.00 0.77 -0.15 -0.55 8.40 8.47 3nmoA1 ALA 184 HA -0.01 -0.03 0.38 -0.75 4.34 3.93 3nmoA1 ALA 184 HB3 -0.01 -0.00 -0.13 -0.04 1.41 1.23 3nmoA1 GLY 185 H -0.03 0.44 -0.34 -0.55 8.43 7.96 3nmoA1 GLY 185 HA2 -0.06 0.04 0.35 -0.51 4.01 3.83 3nmoA1 GLY 185 HA3 -0.06 0.26 0.20 -0.51 4.01 3.89 3nmoA1 LEU 186 H -0.04 0.56 -0.13 -0.55 8.37 8.22 3nmoA1 LEU 186 HA -0.14 -0.03 0.39 -0.75 4.35 3.83 3nmoA1 LEU 186 HB2 -0.15 0.01 0.04 -0.04 1.64 1.51 3nmoA1 LEU 186 HB3 -0.04 0.11 0.05 -0.04 1.64 1.72 3nmoA1 LEU 186 HG -0.07 -0.06 -0.04 -0.04 1.64 1.43 3nmoA1 LEU 186 HD13 -1.01 -0.02 -0.08 -0.04 0.93 -0.22 3nmoA1 LEU 186 HD23 -0.11 0.01 -0.32 -0.04 0.89 0.43 3nmoA1 ALA 187 H -0.02 0.53 -0.27 -0.55 8.40 8.10 3nmoA1 ALA 187 HA 0.00 0.01 0.26 -0.75 4.34 3.85 3nmoA1 ALA 187 HB3 -0.02 0.02 0.02 -0.04 1.41 1.39 3nmoA1 ALA 188 H -0.03 0.59 -0.29 -0.55 8.40 8.12 3nmoA1 ALA 188 HA 0.02 0.01 0.24 -0.75 4.34 3.86 3nmoA1 ALA 188 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 3nmoA1 ALA 189 H -0.14 0.41 -0.19 -0.55 8.40 7.94 3nmoA1 ALA 189 HA -0.19 0.05 0.42 -0.75 4.34 3.87 3nmoA1 ALA 189 HB3 -0.58 -0.01 0.01 -0.04 1.41 0.79 3nmoA1 PHE 190 H -0.07 0.31 -0.45 -0.55 8.34 7.57 3nmoA1 PHE 190 HA -0.07 0.20 0.69 -0.75 4.62 4.68 3nmoA1 PHE 190 HB2 -0.07 0.05 0.04 -0.04 3.15 3.13 3nmoA1 PHE 190 HB3 -0.03 -0.01 0.10 -0.04 3.06 3.08 3nmoA1 PHE 190 HD2 -0.03 0.12 -0.07 -0.04 7.28 7.26 3nmoA1 PHE 190 HE2 0.21 -0.05 -0.07 -0.04 7.38 7.43 3nmoA1 PHE 190 HZ 0.27 -0.19 -0.09 -0.04 7.32 7.27 3nmoA1 ASN 191 H -0.32 0.29 -0.19 -0.55 8.53 7.76 3nmoA1 ASN 191 HA -0.48 0.01 0.30 -0.75 4.76 3.84 3nmoA1 ASN 191 HB2 -1.71 0.04 0.02 -0.04 2.88 1.18 3nmoA1 ASN 191 HB3 -0.36 0.05 -0.01 -0.04 2.79 2.43 3nmoA1 ASN 191 HD21 -0.05 -0.04 0.05 -0.04 7.03 6.95 3nmoA1 ASN 191 HD22 -0.11 0.00 0.07 -0.04 7.74 7.67 3nmoA1 ALA 192 H -0.04 0.29 -0.40 -0.55 8.40 7.70 3nmoA1 ALA 192 HA -0.03 0.24 0.88 -0.75 4.34 4.67 3nmoA1 ALA 192 HB3 0.02 0.01 0.01 -0.04 1.41 1.41 3nmoA1 PRO 193 HA -0.05 0.04 0.27 -0.51 4.44 4.19 3nmoA1 PRO 193 HB2 -0.08 0.01 -0.08 -0.04 2.28 2.09 3nmoA1 PRO 193 HB3 -0.05 0.08 -0.05 -0.04 2.02 1.96 3nmoA1 PRO 193 HG2 -0.03 -0.04 0.07 -0.04 2.03 2.00 3nmoA1 PRO 193 HG3 -0.03 0.11 0.01 -0.04 2.03 2.09 3nmoA1 PRO 193 HD2 -0.03 0.26 0.20 -0.04 3.68 4.07 3nmoA1 PRO 193 HD3 -0.06 0.20 -0.18 -0.04 3.65 3.57 3nmoA1 LEU 194 H -0.03 0.21 -0.15 -0.55 8.37 7.85 3nmoA1 LEU 194 HA -0.11 0.04 0.33 -0.75 4.35 3.85 3nmoA1 LEU 194 HB2 0.01 0.06 0.01 -0.04 1.64 1.67 3nmoA1 LEU 194 HB3 -0.01 0.00 -0.03 -0.04 1.64 1.56 3nmoA1 LEU 194 HG -0.02 0.00 0.02 -0.04 1.64 1.60 3nmoA1 LEU 194 HD13 0.03 0.02 -0.02 -0.04 0.93 0.92 3nmoA1 LEU 194 HD23 -0.06 -0.00 -0.04 -0.04 0.89 0.75 3nmoA1 ALA 195 H -0.00 0.20 -0.34 -0.55 8.40 7.71 3nmoA1 ALA 195 HA 0.05 -0.01 0.35 -0.75 4.34 3.98 3nmoA1 ALA 195 HB3 0.00 0.06 -0.03 -0.04 1.41 1.40 3nmoA1 GLY 196 H 0.01 0.42 -0.22 -0.55 8.43 8.09 3nmoA1 GLY 196 HA2 0.07 -0.03 0.34 -0.51 4.01 3.88 3nmoA1 GLY 196 HA3 0.02 0.14 0.27 -0.51 4.01 3.93 3nmoA1 ILE 197 H -0.03 0.43 -0.14 -0.55 8.25 7.97 3nmoA1 ILE 197 HA 0.16 0.00 0.38 -0.75 4.18 3.97 3nmoA1 ILE 197 HB -0.11 0.08 0.14 -0.04 1.89 1.95 3nmoA1 ILE 197 HG12 -0.28 -0.06 -0.14 -0.04 1.49 0.97 3nmoA1 ILE 197 HG13 -0.20 0.02 -0.06 -0.04 1.21 0.93 3nmoA1 ILE 197 HG23 0.10 -0.01 -0.14 -0.04 0.93 0.84 3nmoA1 ILE 197 HD13 -1.15 -0.00 -0.08 -0.04 0.88 -0.39 3nmoA1 LEU 198 H 0.10 0.51 0.00 -0.55 8.37 8.43 3nmoA1 LEU 198 HA 0.25 -0.01 0.35 -0.75 4.35 4.18 3nmoA1 LEU 198 HB2 0.10 0.20 0.11 -0.04 1.64 2.01 3nmoA1 LEU 198 HB3 0.15 -0.09 -0.13 -0.04 1.64 1.53 3nmoA1 LEU 198 HG 0.05 0.01 -0.12 -0.04 1.64 1.54 3nmoA1 LEU 198 HD13 0.08 -0.03 -0.09 -0.04 0.93 0.85 3nmoA1 LEU 198 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 3nmoA1 PHE 199 H 0.27 0.74 -0.29 -0.55 8.34 8.51 3nmoA1 PHE 199 HA 0.09 -0.09 0.23 -0.75 4.62 4.10 3nmoA1 PHE 199 HB2 0.04 0.05 0.03 -0.04 3.15 3.24 3nmoA1 PHE 199 HB3 0.01 0.15 0.05 -0.04 3.06 3.23 3nmoA1 PHE 199 HD2 0.04 0.01 -0.06 -0.04 7.28 7.23 3nmoA1 PHE 199 HE2 0.12 0.00 -0.06 -0.04 7.38 7.40 3nmoA1 PHE 199 HZ 0.13 -0.04 -0.07 -0.04 7.32 7.30 3nmoA1 ILE 200 H 0.09 0.51 -0.25 -0.55 8.25 8.06 3nmoA1 ILE 200 HA -0.32 -0.02 0.56 -0.75 4.18 3.63 3nmoA1 ILE 200 HB -0.36 0.17 0.16 -0.04 1.89 1.82 3nmoA1 ILE 200 HG12 0.00 0.24 0.15 -0.04 1.49 1.85 3nmoA1 ILE 200 HG13 -0.12 -0.05 0.03 -0.04 1.21 1.03 3nmoA1 ILE 200 HG23 -0.80 -0.02 -0.14 -0.04 0.93 -0.06 3nmoA1 ILE 200 HD13 -0.12 -0.05 0.01 -0.04 0.88 0.69 3nmoA1 TRP 201 H 0.26 0.36 -0.04 -0.55 7.97 8.00 3nmoA1 TRP 201 HA -0.02 0.08 0.30 -0.75 4.62 4.23 3nmoA1 TRP 201 HB2 0.01 0.01 0.04 -0.04 3.23 3.26 3nmoA1 TRP 201 HB3 0.01 0.00 0.04 -0.04 3.23 3.25 3nmoA1 TRP 201 HD1 0.02 0.39 -0.08 -0.04 7.22 7.50 3nmoA1 TRP 201 HE1 0.05 -0.07 -0.05 -0.04 10.20 10.10 3nmoA1 TRP 201 HE3 0.03 0.05 -0.02 -0.04 7.59 7.61 3nmoA1 TRP 201 HZ2 0.07 -0.11 -0.21 -0.04 7.44 7.15 3nmoA1 TRP 201 HZ3 0.03 0.02 0.00 -0.04 7.13 7.14 3nmoA1 TRP 201 HH2 0.04 0.20 -0.01 -0.04 7.19 7.38 3nmoA1 GLU 202 H 0.11 0.40 -0.12 -0.55 8.60 8.45 3nmoA1 GLU 202 HA 0.08 0.17 0.75 -0.75 4.29 4.54 3nmoA1 GLU 202 HB2 0.11 -0.07 -0.02 -0.04 2.09 2.07 3nmoA1 GLU 202 HB3 0.12 -0.03 -0.02 -0.04 1.99 2.01 3nmoA1 GLU 202 HG2 0.07 0.15 -0.19 -0.04 2.34 2.33 3nmoA1 GLU 202 HG3 0.06 0.07 0.05 -0.04 2.34 2.48 3nmoA1 GLU 203 H -0.19 0.21 -0.10 -0.55 8.60 7.98 3nmoA1 GLU 203 HA -0.06 0.29 0.98 -0.75 4.29 4.74 3nmoA1 GLU 203 HB2 0.02 -0.07 -0.11 -0.04 2.09 1.90 3nmoA1 GLU 203 HB3 -0.71 0.07 0.14 -0.04 1.99 1.44 3nmoA1 GLU 203 HG2 0.30 -0.15 -0.08 -0.04 2.34 2.38 3nmoA1 GLU 203 HG3 -0.12 0.03 -0.30 -0.04 2.34 1.91 3nmoA1 MET 204 H -0.45 0.25 0.25 -0.55 8.47 7.98 3nmoA1 MET 204 HA -0.24 -0.02 0.17 -0.75 4.52 3.68 3nmoA1 MET 204 HB2 -0.34 -0.00 0.19 -0.04 2.15 1.96 3nmoA1 MET 204 HB3 -0.24 -0.02 -0.01 -0.04 2.03 1.72 3nmoA1 MET 204 HG2 -1.06 0.10 0.01 -0.04 2.63 1.65 3nmoA1 MET 204 HG3 -0.34 -0.07 -0.09 -0.04 2.56 2.02 3nmoA1 MET 204 HE3 -0.05 0.00 -0.06 -0.04 2.10 1.95 3nmoA1 ARG 205 H -0.25 0.41 0.02 -0.55 8.46 8.08 3nmoA1 ARG 205 HA -0.21 0.09 0.55 -0.75 4.34 4.02 3nmoA1 ARG 205 HB2 -0.19 0.03 0.02 -0.04 1.90 1.72 3nmoA1 ARG 205 HB3 -0.36 -0.13 0.01 -0.04 1.80 1.28 3nmoA1 ARG 205 HG2 -0.19 0.07 0.02 -0.04 1.67 1.52 3nmoA1 ARG 205 HG3 -0.08 0.04 -0.24 -0.04 1.67 1.35 3nmoA1 ARG 205 HD2 0.01 0.05 -0.10 -0.04 3.22 3.14 3nmoA1 ARG 205 HD3 -0.15 -0.13 -0.06 -0.04 3.22 2.83 3nmoA1 PRO 206 HA -0.07 0.16 0.70 -0.51 4.44 4.72 3nmoA1 PRO 206 HB2 -0.09 -0.01 -0.05 -0.04 2.28 2.09 3nmoA1 PRO 206 HB3 -0.08 0.04 0.03 -0.04 2.02 1.98 3nmoA1 PRO 206 HG2 -0.12 0.11 -0.06 -0.04 2.03 1.91 3nmoA1 PRO 206 HG3 -0.12 0.07 -0.06 -0.04 2.03 1.88 3nmoA1 PRO 206 HD2 -0.17 -0.04 0.15 -0.04 3.68 3.58 3nmoA1 PRO 206 HD3 -0.17 0.20 0.13 -0.04 3.65 3.77 3nmoA1 GLN 207 H -0.07 0.23 0.14 -0.55 8.47 8.23 3nmoA1 GLN 207 HA -0.23 0.15 0.79 -0.75 4.36 4.31 3nmoA1 GLN 207 HB2 -0.01 0.10 -0.06 -0.04 2.15 2.13 3nmoA1 GLN 207 HB3 -0.04 0.03 -0.03 -0.04 2.02 1.94 3nmoA1 GLN 207 HG2 0.07 -0.12 0.08 -0.04 2.40 2.40 3nmoA1 GLN 207 HG3 0.12 0.04 0.08 -0.04 2.39 2.59 3nmoA1 GLN 207 HE21 0.05 0.00 -0.01 -0.04 6.97 6.97 3nmoA1 GLN 207 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.65 3nmoA1 PHE 208 H -0.95 0.14 0.10 -0.55 8.34 7.08 3nmoA1 PHE 208 HA -0.57 -0.01 0.35 -0.75 4.62 3.64 3nmoA1 PHE 208 HB2 -0.13 -0.04 -0.17 -0.04 3.15 2.77 3nmoA1 PHE 208 HB3 -0.13 0.15 0.17 -0.04 3.06 3.21 3nmoA1 PHE 208 HD2 0.03 -0.00 0.06 -0.04 7.28 7.33 3nmoA1 PHE 208 HE2 0.05 -0.01 0.03 -0.04 7.38 7.42 3nmoA1 PHE 208 HZ 0.04 -0.01 0.03 -0.04 7.32 7.33 3nmoA1 ARG 209 H -0.33 0.07 -1.07 -0.55 8.46 6.58 3nmoA1 ARG 209 HA -0.15 0.11 0.43 -0.75 4.34 3.98 3nmoA1 ARG 209 HB2 -0.10 -0.00 0.01 -0.04 1.90 1.77 3nmoA1 ARG 209 HB3 -0.07 0.05 0.12 -0.04 1.80 1.86 3nmoA1 ARG 209 HG2 -0.12 0.11 0.03 -0.04 1.67 1.65 3nmoA1 ARG 209 HG3 -0.06 -0.00 -0.24 -0.04 1.67 1.34 3nmoA1 ARG 209 HD2 -0.03 -0.00 -0.01 -0.04 3.22 3.13 3nmoA1 ARG 209 HD3 -0.04 0.03 0.02 -0.04 3.22 3.18 3nmoA1 TYR 210 H -0.09 0.05 -0.18 -0.55 8.29 7.51 3nmoA1 TYR 210 HA 0.00 0.10 0.07 -0.75 4.56 3.98 3nmoA1 TYR 210 HB2 0.02 0.00 -0.00 -0.04 3.06 3.04 3nmoA1 TYR 210 HB3 0.03 0.03 0.08 -0.04 2.98 3.09 3nmoA1 TYR 210 HD2 0.02 0.08 0.02 -0.04 7.15 7.23 3nmoA1 TYR 210 HE2 0.09 0.07 0.04 -0.04 6.85 7.01 3nmoA1 THR 211 H 0.15 0.16 0.19 -0.55 8.28 8.22 3nmoA1 THR 211 HA 0.13 0.17 0.82 -0.75 4.39 4.76 3nmoA1 THR 211 HB -0.19 -0.17 0.08 -0.04 4.32 4.00 3nmoA1 THR 211 HG23 -0.25 0.11 -0.08 -0.04 1.22 0.96 3nmoA1 LEU 212 H 0.25 0.22 0.04 -0.55 8.37 8.34 3nmoA1 LEU 212 HA 0.10 0.19 0.88 -0.75 4.35 4.76 3nmoA1 LEU 212 HB2 0.09 -0.07 0.11 -0.04 1.64 1.73 3nmoA1 LEU 212 HB3 0.07 0.01 0.01 -0.04 1.64 1.69 3nmoA1 LEU 212 HG 0.11 -0.05 -0.59 -0.04 1.64 1.07 3nmoA1 LEU 212 HD13 0.08 -0.00 -0.05 -0.04 0.93 0.91 3nmoA1 LEU 212 HD23 0.05 0.02 -0.08 -0.04 0.89 0.83 3nmoA1 ILE 213 H 0.09 0.30 0.06 -0.55 8.25 8.15 3nmoA1 ILE 213 HA 0.03 0.14 0.92 -0.75 4.18 4.52 3nmoA1 ILE 213 HB -0.38 0.03 -0.01 -0.04 1.89 1.49 3nmoA1 ILE 213 HG12 -0.12 0.13 -0.26 -0.04 1.49 1.20 3nmoA1 ILE 213 HG13 -0.11 -0.13 -0.51 -0.04 1.21 0.42 3nmoA1 ILE 213 HG23 -0.20 -0.01 -0.24 -0.04 0.93 0.43 3nmoA1 ILE 213 HD13 -0.42 0.02 -0.10 -0.04 0.88 0.35 3nmoA1 SER 214 H 0.09 0.16 0.12 -0.55 8.46 8.29 3nmoA1 SER 214 HA 0.17 0.16 0.65 -0.75 4.49 4.72 3nmoA1 SER 214 HB2 0.08 0.11 0.07 -0.04 3.95 4.17 3nmoA1 SER 214 HB3 0.09 -0.02 0.15 -0.04 3.93 4.11 3nmoA1 ILE 215 H 0.25 0.30 0.21 -0.55 8.25 8.45 3nmoA1 ILE 215 HA 0.56 0.09 0.38 -0.75 4.18 4.46 3nmoA1 ILE 215 HB 0.01 0.04 0.05 -0.04 1.89 1.94 3nmoA1 ILE 215 HG12 -0.19 0.07 0.07 -0.04 1.49 1.40 3nmoA1 ILE 215 HG13 0.17 -0.08 0.25 -0.04 1.21 1.51 3nmoA1 ILE 215 HG23 -0.07 0.02 -0.01 -0.04 0.93 0.82 3nmoA1 ILE 215 HD13 -0.09 0.03 0.05 -0.04 0.88 0.83 3nmoA1 LYS 216 H 0.09 0.15 -0.06 -0.55 8.42 8.04 3nmoA1 LYS 216 HA 0.03 0.10 0.34 -0.75 4.32 4.04 3nmoA1 LYS 216 HB2 0.05 -0.07 0.07 -0.04 1.87 1.87 3nmoA1 LYS 216 HB3 0.03 0.03 -0.02 -0.04 1.79 1.80 3nmoA1 LYS 216 HG2 -0.07 0.04 0.07 -0.04 1.46 1.45 3nmoA1 LYS 216 HG3 -0.02 0.01 0.13 -0.04 1.46 1.54 3nmoA1 LYS 216 HD2 0.01 -0.05 0.04 -0.04 1.69 1.65 3nmoA1 LYS 216 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 3nmoA1 LYS 216 HE2 -0.05 0.09 0.12 -0.04 2.99 3.11 3nmoA1 LYS 216 HE3 -0.03 0.05 0.19 -0.04 2.99 3.17 3nmoA1 ALA 217 H 0.12 0.04 -0.37 -0.55 8.40 7.64 3nmoA1 ALA 217 HA 0.09 0.05 0.39 -0.75 4.34 4.12 3nmoA1 ALA 217 HB3 0.08 0.03 0.03 -0.04 1.41 1.50 3nmoA1 VAL 218 H 0.19 0.55 -0.06 -0.55 8.24 8.37 3nmoA1 VAL 218 HA 0.09 -0.03 0.42 -0.75 4.13 3.85 3nmoA1 VAL 218 HB 0.37 0.08 0.14 -0.04 2.12 2.67 3nmoA1 VAL 218 HG13 0.18 0.00 -0.12 -0.04 0.97 0.99 3nmoA1 VAL 218 HG23 0.09 0.03 -0.08 -0.04 0.95 0.95 3nmoA1 PHE 219 H 0.41 0.73 -0.08 -0.55 8.34 8.85 3nmoA1 PHE 219 HA 0.06 -0.05 0.39 -0.75 4.62 4.26 3nmoA1 PHE 219 HB2 0.05 0.13 0.14 -0.04 3.15 3.43 3nmoA1 PHE 219 HB3 0.03 -0.01 -0.07 -0.04 3.06 2.96 3nmoA1 PHE 219 HD2 0.03 0.05 -0.05 -0.04 7.28 7.27 3nmoA1 PHE 219 HE2 -0.04 -0.01 -0.06 -0.04 7.38 7.23 3nmoA1 PHE 219 HZ -0.04 0.00 -0.05 -0.04 7.32 7.19 3nmoA1 ILE 220 H 0.19 0.61 -0.16 -0.55 8.25 8.33 3nmoA1 ILE 220 HA 0.10 -0.02 0.28 -0.75 4.18 3.79 3nmoA1 ILE 220 HB 0.08 0.05 0.17 -0.04 1.89 2.15 3nmoA1 ILE 220 HG12 0.06 -0.04 -0.01 -0.04 1.49 1.46 3nmoA1 ILE 220 HG13 0.11 0.09 0.05 -0.04 1.21 1.41 3nmoA1 ILE 220 HG23 0.02 -0.00 -0.18 -0.04 0.93 0.73 3nmoA1 ILE 220 HD13 0.07 -0.04 -0.17 -0.04 0.88 0.70 3nmoA1 GLY 221 H 0.06 0.69 -0.02 -0.55 8.43 8.61 3nmoA1 GLY 221 HA2 0.01 -0.01 0.41 -0.51 4.01 3.92 3nmoA1 GLY 221 HA3 0.02 0.03 0.31 -0.51 4.01 3.85 3nmoA1 VAL 222 H 0.02 0.51 -0.00 -0.55 8.24 8.22 3nmoA1 VAL 222 HA -0.01 -0.05 0.43 -0.75 4.13 3.75 3nmoA1 VAL 222 HB -0.06 0.27 0.13 -0.04 2.12 2.42 3nmoA1 VAL 222 HG13 -0.12 -0.02 -0.09 -0.04 0.97 0.71 3nmoA1 VAL 222 HG23 -0.03 -0.04 -0.18 -0.04 0.95 0.67 3nmoA1 ILE 223 H 0.02 0.80 -0.04 -0.55 8.25 8.47 3nmoA1 ILE 223 HA 0.01 -0.06 0.36 -0.75 4.18 3.73 3nmoA1 ILE 223 HB 0.06 0.14 0.12 -0.04 1.89 2.16 3nmoA1 ILE 223 HG12 0.05 -0.07 0.02 -0.04 1.49 1.46 3nmoA1 ILE 223 HG13 0.08 0.13 0.06 -0.04 1.21 1.43 3nmoA1 ILE 223 HG23 0.03 -0.02 -0.11 -0.04 0.93 0.78 3nmoA1 ILE 223 HD13 0.15 -0.03 -0.07 -0.04 0.88 0.89 3nmoA1 MET 224 H 0.02 0.51 -0.29 -0.55 8.47 8.16 3nmoA1 MET 224 HA 0.02 0.03 0.44 -0.75 4.52 4.25 3nmoA1 MET 224 HB2 0.01 0.01 0.15 -0.04 2.15 2.28 3nmoA1 MET 224 HB3 0.01 -0.04 -0.01 -0.04 2.03 1.94 3nmoA1 MET 224 HG2 0.01 0.19 0.05 -0.04 2.63 2.84 3nmoA1 MET 224 HG3 -0.01 -0.06 0.04 -0.04 2.56 2.49 3nmoA1 MET 224 HE3 -0.02 -0.01 -0.00 -0.04 2.10 2.03 3nmoA1 SER 225 H 0.01 0.67 0.11 -0.55 8.46 8.71 3nmoA1 SER 225 HA 0.04 0.04 0.61 -0.75 4.49 4.43 3nmoA1 SER 225 HB2 0.02 -0.02 -0.02 -0.04 3.95 3.89 3nmoA1 SER 225 HB3 0.01 0.00 0.09 -0.04 3.93 3.99 3nmoA1 THR 226 H 0.02 0.60 -0.16 -0.55 8.28 8.19 3nmoA1 THR 226 HA 0.02 0.02 0.26 -0.75 4.39 3.93 3nmoA1 THR 226 HB 0.00 0.08 0.02 -0.04 4.32 4.38 3nmoA1 THR 226 HG23 -0.05 -0.03 -0.12 -0.04 1.22 0.98 3nmoA1 ILE 227 H 0.04 0.44 -0.16 -0.55 8.25 8.02 3nmoA1 ILE 227 HA 0.05 0.03 0.50 -0.75 4.18 4.01 3nmoA1 ILE 227 HB 0.02 0.10 0.07 -0.04 1.89 2.04 3nmoA1 ILE 227 HG12 0.01 -0.05 0.03 -0.04 1.49 1.44 3nmoA1 ILE 227 HG13 0.02 -0.01 0.07 -0.04 1.21 1.25 3nmoA1 ILE 227 HG23 -0.01 -0.01 -0.01 -0.04 0.93 0.86 3nmoA1 ILE 227 HD13 0.01 -0.00 -0.01 -0.04 0.88 0.84 3nmoA1 MET 228 H 0.09 0.30 -0.42 -0.55 8.47 7.89 3nmoA1 MET 228 HA 0.18 -0.00 0.42 -0.75 4.52 4.37 3nmoA1 MET 228 HB2 0.13 0.27 0.25 -0.04 2.15 2.75 3nmoA1 MET 228 HB3 0.19 -0.03 -0.13 -0.04 2.03 2.03 3nmoA1 MET 228 HG2 0.08 0.13 0.15 -0.04 2.63 2.96 3nmoA1 MET 228 HG3 0.07 -0.06 0.16 -0.04 2.56 2.69 3nmoA1 MET 228 HE3 0.21 -0.01 0.00 -0.04 2.10 2.26 3nmoA1 TYR 229 H 0.23 0.50 -0.06 -0.55 8.29 8.41 3nmoA1 TYR 229 HA 0.12 0.00 0.38 -0.75 4.56 4.30 3nmoA1 TYR 229 HB2 0.03 0.01 0.16 -0.04 3.06 3.21 3nmoA1 TYR 229 HB3 0.03 0.15 0.22 -0.04 2.98 3.34 3nmoA1 TYR 229 HD2 0.01 0.15 -0.22 -0.04 7.15 7.05 3nmoA1 TYR 229 HE2 -0.01 0.05 -0.03 -0.04 6.85 6.82 3nmoA1 ARG 230 H 0.26 0.48 -0.15 -0.55 8.46 8.49 3nmoA1 ARG 230 HA 0.26 0.07 0.27 -0.75 4.34 4.19 3nmoA1 ARG 230 HB2 0.07 -0.01 0.17 -0.04 1.90 2.09 3nmoA1 ARG 230 HB3 0.06 -0.06 0.05 -0.04 1.80 1.80 3nmoA1 ARG 230 HG2 0.15 -0.00 0.05 -0.04 1.67 1.82 3nmoA1 ARG 230 HG3 0.17 0.09 0.09 -0.04 1.67 1.97 3nmoA1 ARG 230 HD2 0.03 -0.05 -0.08 -0.04 3.22 3.08 3nmoA1 ARG 230 HD3 0.03 -0.05 -0.00 -0.04 3.22 3.16 3nmoA1 ILE 231 H -0.01 0.61 -0.24 -0.55 8.25 8.05 3nmoA1 ILE 231 HA -0.21 -0.03 0.43 -0.75 4.18 3.62 3nmoA1 ILE 231 HB -0.49 0.12 0.16 -0.04 1.89 1.63 3nmoA1 ILE 231 HG12 -0.16 -0.10 0.02 -0.04 1.49 1.21 3nmoA1 ILE 231 HG13 -0.09 0.19 0.08 -0.04 1.21 1.35 3nmoA1 ILE 231 HG23 -0.58 -0.04 -0.05 -0.04 0.93 0.22 3nmoA1 ILE 231 HD13 -0.09 -0.04 -0.07 -0.04 0.88 0.63 3nmoA1 PHE 232 H 0.04 0.50 -0.09 -0.55 8.34 8.24 3nmoA1 PHE 232 HA -0.02 0.08 0.57 -0.75 4.62 4.49 3nmoA1 PHE 232 HB2 -0.06 0.08 0.07 -0.04 3.15 3.20 3nmoA1 PHE 232 HB3 -0.02 -0.06 0.12 -0.04 3.06 3.05 3nmoA1 PHE 232 HD2 -0.00 0.19 0.02 -0.04 7.28 7.45 3nmoA1 PHE 232 HE2 -0.00 -0.04 -0.01 -0.04 7.38 7.28 3nmoA1 PHE 232 HZ -0.01 -0.05 -0.02 -0.04 7.32 7.21 3nmoA1 ASN 233 H -0.07 0.41 -0.33 -0.55 8.53 8.00 3nmoA1 ASN 233 HA 0.01 0.10 0.91 -0.75 4.76 5.02 3nmoA1 ASN 233 HB2 -0.59 0.04 0.06 -0.04 2.88 2.35 3nmoA1 ASN 233 HB3 -0.26 -0.03 0.00 -0.04 2.79 2.47 3nmoA1 ASN 233 HD21 -0.68 -0.04 -0.03 -0.04 7.03 6.24 3nmoA1 ASN 233 HD22 -3.10 -0.03 -0.04 -0.04 7.74 4.53 3nmoA1 HIS 234 H 0.35 0.16 -0.08 -0.55 8.41 8.30 3nmoA1 HIS 234 HA -0.01 0.02 0.27 -0.75 4.63 4.16 3nmoA1 HIS 234 HB2 0.00 -0.02 0.12 -0.04 3.26 3.33 3nmoA1 HIS 234 HB3 0.00 -0.01 0.01 -0.04 3.20 3.16 3nmoA1 HIS 234 HD2 -0.00 -0.04 0.01 -0.04 6.97 6.89 3nmoA1 HIS 234 HE1 0.01 0.01 0.02 -0.04 7.75 7.74 3nmoA1 GLU 235 H 0.01 0.15 0.20 -0.55 8.60 8.40 3nmoA1 GLU 235 HA 0.06 0.04 0.39 -0.75 4.29 4.02 3nmoA1 GLU 235 HB2 0.04 -0.06 -0.02 -0.04 2.09 2.01 3nmoA1 GLU 235 HB3 0.04 -0.02 0.21 -0.04 1.99 2.18 3nmoA1 GLU 235 HG2 0.02 -0.05 0.05 -0.04 2.34 2.32 3nmoA1 GLU 235 HG3 0.03 0.02 0.08 -0.04 2.34 2.43 3nmoA1 VAL 236 H 0.10 0.30 -0.16 -0.55 8.24 7.94 3nmoA1 VAL 236 HA 0.06 0.07 1.00 -0.75 4.13 4.51 3nmoA1 VAL 236 HB 0.06 0.13 -0.09 -0.04 2.12 2.19 3nmoA1 VAL 236 HG13 0.06 -0.02 -0.22 -0.04 0.97 0.74 3nmoA1 VAL 236 HG23 0.05 0.04 -0.02 -0.04 0.95 0.98 3nmoA1 ALA 237 H 0.06 0.10 0.10 -0.55 8.40 8.11 3nmoA1 ALA 237 HA 0.07 0.13 0.73 -0.75 4.34 4.52 3nmoA1 ALA 237 HB3 0.05 0.03 0.02 -0.04 1.41 1.46 3nmoA1 LEU 238 H 0.05 0.19 0.13 -0.55 8.37 8.19 3nmoA1 LEU 238 HA -0.02 0.11 0.54 -0.75 4.35 4.23 3nmoA1 LEU 238 HB2 -0.07 -0.01 0.05 -0.04 1.64 1.57 3nmoA1 LEU 238 HB3 -0.36 -0.06 0.03 -0.04 1.64 1.21 3nmoA1 LEU 238 HG 0.13 0.04 0.01 -0.04 1.64 1.79 3nmoA1 LEU 238 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 3nmoA1 LEU 238 HD23 0.00 0.00 0.02 -0.04 0.89 0.87 3nmoA1 ILE 239 H 0.03 0.21 -0.10 -0.55 8.25 7.84 3nmoA1 ILE 239 HA 0.09 0.16 0.72 -0.75 4.18 4.39 3nmoA1 ILE 239 HB 0.07 0.05 -0.01 -0.04 1.89 1.96 3nmoA1 ILE 239 HG12 0.21 0.05 -0.01 -0.04 1.49 1.70 3nmoA1 ILE 239 HG13 0.20 0.03 -0.35 -0.04 1.21 1.04 3nmoA1 ILE 239 HG23 0.07 -0.02 -0.25 -0.04 0.93 0.69 3nmoA1 ILE 239 HD13 0.26 -0.02 -0.12 -0.04 0.88 0.96 3nmoA1 ASP 240 H 0.06 0.24 -0.02 -0.55 8.40 8.14 3nmoA1 ASP 240 HA 0.04 0.17 0.96 -0.75 4.63 5.04 3nmoA1 ASP 240 HB2 0.04 0.06 0.02 -0.04 2.71 2.80 3nmoA1 ASP 240 HB3 0.04 0.02 0.17 -0.04 2.70 2.89 3nmoA1 VAL 241 H 0.03 0.32 0.10 -0.55 8.24 8.14 3nmoA1 VAL 241 HA 0.04 0.15 0.70 -0.75 4.13 4.27 3nmoA1 VAL 241 HB 0.03 0.05 -0.00 -0.04 2.12 2.16 3nmoA1 VAL 241 HG13 0.02 0.03 -0.10 -0.04 0.97 0.88 3nmoA1 VAL 241 HG23 0.05 -0.02 -0.12 -0.04 0.95 0.82 3nmoA1 GLY 242 H 0.03 -0.02 -0.07 -0.55 8.43 7.82 3nmoA1 GLY 242 HA2 0.03 0.01 0.29 -0.51 4.01 3.82 3nmoA1 GLY 242 HA3 0.02 0.09 0.51 -0.51 4.01 4.12 3nmoA1 LYS 243 H 0.02 0.15 0.19 -0.55 8.42 8.22 3nmoA1 LYS 243 HA 0.02 0.14 0.81 -0.75 4.32 4.54 3nmoA1 LYS 243 HB2 0.03 0.02 0.01 -0.04 1.87 1.88 3nmoA1 LYS 243 HB3 0.02 -0.03 0.09 -0.04 1.79 1.84 3nmoA1 LYS 243 HG2 0.02 -0.03 -0.03 -0.04 1.46 1.38 3nmoA1 LYS 243 HG3 0.02 0.03 -0.20 -0.04 1.46 1.27 3nmoA1 LYS 243 HD2 0.02 -0.01 0.03 -0.04 1.69 1.69 3nmoA1 LYS 243 HD3 0.02 -0.13 0.15 -0.04 1.68 1.68 3nmoA1 LYS 243 HE2 0.04 0.07 0.01 -0.04 2.99 3.07 3nmoA1 LYS 243 HE3 0.04 -0.02 0.02 -0.04 2.99 2.98 3nmoA1 LEU 244 H 0.01 0.14 0.11 -0.55 8.37 8.09 3nmoA1 LEU 244 HA 0.01 0.20 0.88 -0.75 4.35 4.68 3nmoA1 LEU 244 HB2 -0.01 -0.01 -0.04 -0.04 1.64 1.54 3nmoA1 LEU 244 HB3 0.01 -0.10 0.06 -0.04 1.64 1.56 3nmoA1 LEU 244 HG 0.01 0.05 -0.37 -0.04 1.64 1.29 3nmoA1 LEU 244 HD13 0.02 -0.04 -0.16 -0.04 0.93 0.71 3nmoA1 LEU 244 HD23 0.02 0.10 -0.10 -0.04 0.89 0.87 3nmoA1 SER 245 H 0.01 0.07 0.12 -0.55 8.46 8.11 3nmoA1 SER 245 HA -0.00 0.04 0.30 -0.75 4.49 4.08 3nmoA1 SER 245 HB2 0.01 0.02 0.11 -0.04 3.95 4.05 3nmoA1 SER 245 HB3 0.02 -0.01 0.11 -0.04 3.93 4.01 3nmoA1 ASP 246 H -0.02 0.06 0.13 -0.55 8.40 8.02 3nmoA1 ASP 246 HA -0.08 0.08 0.46 -0.75 4.63 4.34 3nmoA1 ASP 246 HB2 -0.05 0.00 -0.04 -0.04 2.71 2.57 3nmoA1 ASP 246 HB3 -0.09 0.00 0.09 -0.04 2.70 2.67 3nmoA1 ALA 247 H -0.16 0.17 0.09 -0.55 8.40 7.95 3nmoA1 ALA 247 HA -0.08 0.28 0.93 -0.75 4.34 4.71 3nmoA1 ALA 247 HB3 -0.24 -0.00 0.04 -0.04 1.41 1.16 3nmoA1 PRO 248 HA -0.05 0.03 0.50 -0.51 4.44 4.41 3nmoA1 PRO 248 HB2 -0.02 -0.10 0.04 -0.04 2.28 2.16 3nmoA1 PRO 248 HB3 -0.00 0.03 0.14 -0.04 2.02 2.15 3nmoA1 PRO 248 HG2 0.06 0.30 0.15 -0.04 2.03 2.49 3nmoA1 PRO 248 HG3 -0.01 0.02 0.08 -0.04 2.03 2.08 3nmoA1 PRO 248 HD2 -0.01 0.08 0.22 -0.04 3.68 3.92 3nmoA1 PRO 248 HD3 -0.02 0.37 0.10 -0.04 3.65 4.07 3nmoA1 LEU 249 H -0.04 0.17 0.20 -0.55 8.37 8.15 3nmoA1 LEU 249 HA -0.05 0.09 0.44 -0.75 4.35 4.08 3nmoA1 LEU 249 HB2 -0.01 -0.03 0.19 -0.04 1.64 1.76 3nmoA1 LEU 249 HB3 0.01 0.06 -0.04 -0.04 1.64 1.62 3nmoA1 LEU 249 HG -0.01 0.03 0.06 -0.04 1.64 1.67 3nmoA1 LEU 249 HD13 -0.03 0.01 0.04 -0.04 0.93 0.90 3nmoA1 LEU 249 HD23 -0.06 0.02 0.08 -0.04 0.89 0.88 3nmoA1 ASN 250 H 0.02 0.11 -0.11 -0.55 8.53 8.01 3nmoA1 ASN 250 HA 0.11 0.06 0.39 -0.75 4.76 4.57 3nmoA1 ASN 250 HB2 0.13 0.05 -0.03 -0.04 2.88 3.00 3nmoA1 ASN 250 HB3 0.15 0.01 0.08 -0.04 2.79 2.99 3nmoA1 ASN 250 HD21 0.20 0.20 0.05 -0.04 7.03 7.44 3nmoA1 ASN 250 HD22 0.33 -0.02 -0.06 -0.04 7.74 7.95 3nmoA1 THR 251 H -0.11 0.35 -0.64 -0.55 8.28 7.33 3nmoA1 THR 251 HA -0.58 0.06 0.36 -0.75 4.39 3.48 3nmoA1 THR 251 HB -0.09 0.26 0.02 -0.04 4.32 4.47 3nmoA1 THR 251 HG23 0.00 -0.03 -0.08 -0.04 1.22 1.07 3nmoA1 LEU 252 H -0.02 0.54 -0.18 -0.55 8.37 8.16 3nmoA1 LEU 252 HA 0.01 -0.03 0.14 -0.75 4.35 3.72 3nmoA1 LEU 252 HB2 0.05 0.12 0.10 -0.04 1.64 1.86 3nmoA1 LEU 252 HB3 0.00 -0.05 -0.01 -0.04 1.64 1.55 3nmoA1 LEU 252 HG -0.07 0.09 0.10 -0.04 1.64 1.72 3nmoA1 LEU 252 HD13 -0.07 -0.00 0.01 -0.04 0.93 0.82 3nmoA1 LEU 252 HD23 -0.22 -0.02 -0.08 -0.04 0.89 0.54 3nmoA1 TRP 253 H 0.23 0.27 -0.31 -0.55 7.97 7.61 3nmoA1 TRP 253 HA 0.03 0.05 0.46 -0.75 4.62 4.41 3nmoA1 TRP 253 HB2 0.02 -0.00 0.08 -0.04 3.23 3.29 3nmoA1 TRP 253 HB3 0.01 0.02 0.07 -0.04 3.23 3.28 3nmoA1 TRP 253 HD1 -0.05 0.13 0.03 -0.04 7.22 7.29 3nmoA1 TRP 253 HE1 0.01 0.04 0.03 -0.04 10.20 10.25 3nmoA1 TRP 253 HE3 0.03 -0.05 -0.16 -0.04 7.59 7.37 3nmoA1 TRP 253 HZ2 0.03 0.01 -0.03 -0.04 7.44 7.42 3nmoA1 TRP 253 HZ3 0.06 -0.00 -0.05 -0.04 7.13 7.09 3nmoA1 TRP 253 HH2 0.09 0.02 -0.04 -0.04 7.19 7.22 3nmoA1 LEU 254 H -0.86 0.68 -0.05 -0.55 8.37 7.59 3nmoA1 LEU 254 HA -0.75 0.05 0.48 -0.75 4.35 3.37 3nmoA1 LEU 254 HB2 -0.42 0.17 0.11 -0.04 1.64 1.47 3nmoA1 LEU 254 HB3 -0.33 -0.04 0.01 -0.04 1.64 1.25 3nmoA1 LEU 254 HG -2.12 -0.01 0.05 -0.04 1.64 -0.48 3nmoA1 LEU 254 HD13 -0.47 -0.00 -0.00 -0.04 0.93 0.41 3nmoA1 LEU 254 HD23 -1.24 -0.00 0.01 -0.04 0.89 -0.39 3nmoA1 TYR 255 H 0.03 0.33 -0.29 -0.55 8.29 7.82 3nmoA1 TYR 255 HA -0.08 0.06 0.58 -0.75 4.56 4.37 3nmoA1 TYR 255 HB2 -0.13 0.20 0.11 -0.04 3.06 3.20 3nmoA1 TYR 255 HB3 -0.12 0.08 0.06 -0.04 2.98 2.96 3nmoA1 TYR 255 HD2 -0.21 0.03 -0.10 -0.04 7.15 6.83 3nmoA1 TYR 255 HE2 -0.47 0.07 -0.11 -0.04 6.85 6.29 3nmoA1 LEU 256 H 0.06 0.29 -0.34 -0.55 8.37 7.83 3nmoA1 LEU 256 HA 0.05 0.13 0.55 -0.75 4.35 4.33 3nmoA1 LEU 256 HB2 0.10 -0.01 0.07 -0.04 1.64 1.76 3nmoA1 LEU 256 HB3 0.15 0.18 0.13 -0.04 1.64 2.06 3nmoA1 LEU 256 HG 0.10 0.01 -0.09 -0.04 1.64 1.62 3nmoA1 LEU 256 HD13 0.06 -0.01 0.08 -0.04 0.93 1.03 3nmoA1 LEU 256 HD23 0.10 -0.00 -0.00 -0.04 0.89 0.95 3nmoA1 ILE 257 H 0.01 0.29 -0.19 -0.55 8.25 7.81 3nmoA1 ILE 257 HA 0.08 0.08 0.54 -0.75 4.18 4.12 3nmoA1 ILE 257 HB 0.10 0.08 0.16 -0.04 1.89 2.19 3nmoA1 ILE 257 HG12 0.29 0.01 0.00 -0.04 1.49 1.75 3nmoA1 ILE 257 HG13 0.18 -0.01 0.02 -0.04 1.21 1.36 3nmoA1 ILE 257 HG23 0.27 0.00 -0.12 -0.04 0.93 1.04 3nmoA1 ILE 257 HD13 0.38 -0.02 -0.04 -0.04 0.88 1.16 3nmoA1 LEU 258 H -0.42 0.44 -0.10 -0.55 8.37 7.75 3nmoA1 LEU 258 HA -0.74 0.04 0.45 -0.75 4.35 3.34 3nmoA1 LEU 258 HB2 -1.37 0.05 0.12 -0.04 1.64 0.39 3nmoA1 LEU 258 HB3 -0.32 0.06 0.13 -0.04 1.64 1.47 3nmoA1 LEU 258 HG 0.03 -0.00 -0.25 -0.04 1.64 1.37 3nmoA1 LEU 258 HD13 -0.18 -0.01 -0.02 -0.04 0.93 0.68 3nmoA1 LEU 258 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 3nmoA1 GLY 259 H -0.06 0.42 -0.30 -0.55 8.43 7.95 3nmoA1 GLY 259 HA2 0.07 0.00 0.39 -0.51 4.01 3.96 3nmoA1 GLY 259 HA3 0.02 0.14 0.36 -0.51 4.01 4.02 3nmoA1 ILE 260 H 0.03 0.48 -0.23 -0.55 8.25 7.98 3nmoA1 ILE 260 HA 0.06 0.08 0.33 -0.75 4.18 3.90 3nmoA1 ILE 260 HB 0.06 0.06 0.16 -0.04 1.89 2.13 3nmoA1 ILE 260 HG12 0.07 -0.01 0.04 -0.04 1.49 1.54 3nmoA1 ILE 260 HG13 0.06 0.09 0.09 -0.04 1.21 1.41 3nmoA1 ILE 260 HG23 0.06 -0.01 -0.13 -0.04 0.93 0.80 3nmoA1 ILE 260 HD13 0.08 -0.03 -0.04 -0.04 0.88 0.86 3nmoA1 ILE 261 H 0.01 0.53 -0.21 -0.55 8.25 8.04 3nmoA1 ILE 261 HA -0.00 0.02 0.48 -0.75 4.18 3.92 3nmoA1 ILE 261 HB -0.09 0.21 0.19 -0.04 1.89 2.15 3nmoA1 ILE 261 HG12 0.00 -0.05 0.02 -0.04 1.49 1.43 3nmoA1 ILE 261 HG13 0.04 0.06 0.05 -0.04 1.21 1.31 3nmoA1 ILE 261 HG23 -0.23 -0.03 -0.12 -0.04 0.93 0.51 3nmoA1 ILE 261 HD13 0.13 -0.02 -0.05 -0.04 0.88 0.90 3nmoA1 PHE 262 H 0.16 0.50 -0.09 -0.55 8.34 8.35 3nmoA1 PHE 262 HA 0.07 -0.06 0.42 -0.75 4.62 4.30 3nmoA1 PHE 262 HB2 -0.04 0.11 0.15 -0.04 3.15 3.33 3nmoA1 PHE 262 HB3 -0.01 0.05 -0.05 -0.04 3.06 3.02 3nmoA1 PHE 262 HD2 -0.04 0.08 -0.16 -0.04 7.28 7.12 3nmoA1 PHE 262 HE2 -0.04 -0.03 -0.08 -0.04 7.38 7.19 3nmoA1 PHE 262 HZ -0.03 0.16 0.10 -0.04 7.32 7.51 3nmoA1 GLY 263 H 0.13 0.75 -0.09 -0.55 8.43 8.67 3nmoA1 GLY 263 HA2 0.06 0.11 0.56 -0.51 4.01 4.23 3nmoA1 GLY 263 HA3 0.06 0.02 0.34 -0.51 4.01 3.91 3nmoA1 ILE 264 H 0.06 0.37 -0.34 -0.55 8.25 7.79 3nmoA1 ILE 264 HA 0.02 0.18 0.74 -0.75 4.18 4.36 3nmoA1 ILE 264 HB 0.04 0.05 0.15 -0.04 1.89 2.08 3nmoA1 ILE 264 HG12 0.03 -0.01 0.00 -0.04 1.49 1.47 3nmoA1 ILE 264 HG13 0.04 0.09 -0.05 -0.04 1.21 1.24 3nmoA1 ILE 264 HG23 0.02 -0.03 -0.05 -0.04 0.93 0.82 3nmoA1 ILE 264 HD13 0.03 -0.04 -0.04 -0.04 0.88 0.79 3nmoA1 PHE 265 H 0.13 0.45 0.03 -0.55 8.34 8.39 3nmoA1 PHE 265 HA -0.13 0.03 0.38 -0.75 4.62 4.15 3nmoA1 PHE 265 HB2 -0.13 0.02 0.07 -0.04 3.15 3.08 3nmoA1 PHE 265 HB3 -0.14 0.04 0.13 -0.04 3.06 3.04 3nmoA1 PHE 265 HD2 -0.11 0.01 -0.05 -0.04 7.28 7.09 3nmoA1 PHE 265 HE2 -0.10 -0.01 -0.05 -0.04 7.38 7.18 3nmoA1 PHE 265 HZ 0.10 0.01 -0.03 -0.04 7.32 7.37 3nmoA1 GLY 266 H 0.05 0.62 -0.03 -0.55 8.43 8.52 3nmoA1 GLY 266 HA2 -0.13 -0.12 0.27 -0.51 4.01 3.52 3nmoA1 GLY 266 HA3 -0.03 0.14 0.12 -0.51 4.01 3.73 3nmoA1 PRO 267 HA -0.11 -0.01 0.56 -0.51 4.44 4.36 3nmoA1 PRO 267 HB2 -0.09 0.09 0.01 -0.04 2.28 2.25 3nmoA1 PRO 267 HB3 -0.07 0.00 0.08 -0.04 2.02 1.99 3nmoA1 PRO 267 HG2 -0.04 0.20 0.15 -0.04 2.03 2.30 3nmoA1 PRO 267 HG3 -0.05 0.02 0.15 -0.04 2.03 2.10 3nmoA1 PRO 267 HD2 -0.05 0.16 -0.35 -0.04 3.68 3.40 3nmoA1 PRO 267 HD3 -0.04 0.16 0.10 -0.04 3.65 3.83 3nmoA1 ILE 268 H -0.28 0.38 -0.26 -0.55 8.25 7.54 3nmoA1 ILE 268 HA -0.42 0.03 0.58 -0.75 4.18 3.61 3nmoA1 ILE 268 HB -0.49 0.13 0.19 -0.04 1.89 1.69 3nmoA1 ILE 268 HG12 -0.26 -0.06 0.05 -0.04 1.49 1.18 3nmoA1 ILE 268 HG13 -0.20 0.06 0.05 -0.04 1.21 1.07 3nmoA1 ILE 268 HG23 -1.30 -0.03 -0.11 -0.04 0.93 -0.55 3nmoA1 ILE 268 HD13 -0.09 0.01 -0.01 -0.04 0.88 0.74 3nmoA1 PHE 269 H -0.61 0.73 -0.00 -0.55 8.34 7.91 3nmoA1 PHE 269 HA -0.41 -0.01 0.47 -0.75 4.62 3.92 3nmoA1 PHE 269 HB2 -1.24 0.04 0.08 -0.04 3.15 1.98 3nmoA1 PHE 269 HB3 -0.45 0.15 0.15 -0.04 3.06 2.88 3nmoA1 PHE 269 HD2 -0.00 0.01 -0.04 -0.04 7.28 7.21 3nmoA1 PHE 269 HE2 0.02 -0.01 -0.01 -0.04 7.38 7.33 3nmoA1 PHE 269 HZ -0.00 0.01 -0.04 -0.04 7.32 7.24 3nmoA1 ASN 270 H -0.16 0.61 -0.06 -0.55 8.53 8.38 3nmoA1 ASN 270 HA -0.14 -0.06 0.44 -0.75 4.76 4.25 3nmoA1 ASN 270 HB2 -0.11 0.22 0.28 -0.04 2.88 3.22 3nmoA1 ASN 270 HB3 -0.07 -0.03 0.02 -0.04 2.79 2.66 3nmoA1 ASN 270 HD21 -0.06 0.18 0.15 -0.04 7.03 7.26 3nmoA1 ASN 270 HD22 -0.06 -0.08 0.13 -0.04 7.74 7.69 3nmoA1 LYS 271 H -0.17 0.57 -0.07 -0.55 8.42 8.20 3nmoA1 LYS 271 HA -0.02 -0.01 0.53 -0.75 4.32 4.06 3nmoA1 LYS 271 HB2 -0.18 0.17 0.23 -0.04 1.87 2.05 3nmoA1 LYS 271 HB3 0.02 -0.06 0.04 -0.04 1.79 1.75 3nmoA1 LYS 271 HG2 -0.02 -0.06 0.09 -0.04 1.46 1.42 3nmoA1 LYS 271 HG3 -0.07 0.10 0.11 -0.04 1.46 1.56 3nmoA1 LYS 271 HD2 -0.06 -0.01 0.05 -0.04 1.69 1.63 3nmoA1 LYS 271 HD3 -0.01 -0.05 0.03 -0.04 1.68 1.61 3nmoA1 LYS 271 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.93 3nmoA1 LYS 271 HE3 -0.06 0.08 -0.01 -0.04 2.99 2.96 3nmoA1 TRP 272 H -0.10 0.57 -0.15 -0.55 7.97 7.74 3nmoA1 TRP 272 HA -0.08 -0.03 0.40 -0.75 4.62 4.16 3nmoA1 TRP 272 HB2 -0.25 0.12 0.23 -0.04 3.23 3.29 3nmoA1 TRP 272 HB3 -0.14 -0.06 0.03 -0.04 3.23 3.03 3nmoA1 TRP 272 HD1 -0.03 -0.07 -0.08 -0.04 7.22 7.00 3nmoA1 TRP 272 HE1 0.02 -0.03 -0.01 -0.04 10.20 10.13 3nmoA1 TRP 272 HE3 0.19 -0.00 -0.02 -0.04 7.59 7.72 3nmoA1 TRP 272 HZ2 0.08 -0.02 -0.02 -0.04 7.44 7.44 3nmoA1 TRP 272 HZ3 0.39 -0.03 -0.04 -0.04 7.13 7.41 3nmoA1 TRP 272 HH2 0.20 -0.03 -0.03 -0.04 7.19 7.29 3nmoA1 VAL 273 H -0.17 0.64 -0.11 -0.55 8.24 8.06 3nmoA1 VAL 273 HA -0.08 0.00 0.47 -0.75 4.13 3.77 3nmoA1 VAL 273 HB -0.14 0.14 0.22 -0.04 2.12 2.30 3nmoA1 VAL 273 HG13 0.15 -0.03 -0.12 -0.04 0.97 0.92 3nmoA1 VAL 273 HG23 -0.61 0.02 -0.01 -0.04 0.95 0.31 3nmoA1 LEU 274 H -0.01 0.61 -0.04 -0.55 8.37 8.39 3nmoA1 LEU 274 HA 0.03 0.02 0.44 -0.75 4.35 4.08 3nmoA1 LEU 274 HB2 0.01 0.06 0.22 -0.04 1.64 1.88 3nmoA1 LEU 274 HB3 0.01 -0.04 0.03 -0.04 1.64 1.60 3nmoA1 LEU 274 HG -0.00 0.12 0.08 -0.04 1.64 1.80 3nmoA1 LEU 274 HD13 -0.00 -0.02 -0.06 -0.04 0.93 0.81 3nmoA1 LEU 274 HD23 0.03 -0.02 -0.07 -0.04 0.89 0.79 3nmoA1 GLY 275 H 0.04 0.82 0.13 -0.55 8.43 8.88 3nmoA1 GLY 275 HA2 0.02 -0.03 0.46 -0.51 4.01 3.95 3nmoA1 GLY 275 HA3 0.05 0.08 0.33 -0.51 4.01 3.95 3nmoA1 MET 276 H 0.02 0.51 -0.34 -0.55 8.47 8.11 3nmoA1 MET 276 HA -0.03 -0.06 0.48 -0.75 4.52 4.16 3nmoA1 MET 276 HB2 -0.03 0.07 0.15 -0.04 2.15 2.30 3nmoA1 MET 276 HB3 0.01 0.11 0.16 -0.04 2.03 2.26 3nmoA1 MET 276 HG2 -0.02 -0.03 -0.10 -0.04 2.63 2.44 3nmoA1 MET 276 HG3 0.00 0.06 -0.07 -0.04 2.56 2.51 3nmoA1 MET 276 HE3 -0.09 -0.00 -0.03 -0.04 2.10 1.93 3nmoA1 GLN 277 H 0.01 0.39 -0.13 -0.55 8.47 8.19 3nmoA1 GLN 277 HA -0.01 0.29 0.62 -0.75 4.36 4.50 3nmoA1 GLN 277 HB2 0.00 0.19 0.29 -0.04 2.15 2.59 3nmoA1 GLN 277 HB3 -0.02 -0.07 0.02 -0.04 2.02 1.91 3nmoA1 GLN 277 HG2 -0.01 0.09 0.14 -0.04 2.40 2.58 3nmoA1 GLN 277 HG3 0.00 -0.03 0.19 -0.04 2.39 2.51 3nmoA1 GLN 277 HE21 0.02 -0.11 -0.00 -0.04 6.97 6.84 3nmoA1 GLN 277 HE22 -0.15 0.03 0.01 -0.04 7.69 7.54 3nmoA1 ASP 278 H -0.02 0.38 -0.11 -0.55 8.40 8.10 3nmoA1 ASP 278 HA -0.03 0.03 0.50 -0.75 4.63 4.37 3nmoA1 ASP 278 HB2 -0.02 0.14 0.20 -0.04 2.71 2.99 3nmoA1 ASP 278 HB3 -0.02 -0.06 0.03 -0.04 2.70 2.62 3nmoA1 LEU 279 H -0.03 0.67 0.07 -0.55 8.37 8.54 3nmoA1 LEU 279 HA -0.06 -0.02 0.35 -0.75 4.35 3.87 3nmoA1 LEU 279 HB2 -0.04 0.13 0.13 -0.04 1.64 1.81 3nmoA1 LEU 279 HB3 -0.06 0.06 0.08 -0.04 1.64 1.68 3nmoA1 LEU 279 HG -0.05 -0.04 0.05 -0.04 1.64 1.55 3nmoA1 LEU 279 HD13 -0.05 -0.01 -0.03 -0.04 0.93 0.80 3nmoA1 LEU 279 HD23 -0.07 -0.01 -0.11 -0.04 0.89 0.66 3nmoA1 LEU 280 H -0.08 0.61 -0.25 -0.55 8.37 8.10 3nmoA1 LEU 280 HA -0.18 -0.02 0.46 -0.75 4.35 3.86 3nmoA1 LEU 280 HB2 -0.09 0.25 0.07 -0.04 1.64 1.82 3nmoA1 LEU 280 HB3 -0.15 -0.07 0.01 -0.04 1.64 1.38 3nmoA1 LEU 280 HG -0.05 0.03 0.04 -0.04 1.64 1.62 3nmoA1 LEU 280 HD13 0.02 -0.00 -0.16 -0.04 0.93 0.74 3nmoA1 LEU 280 HD23 -0.06 -0.04 -0.02 -0.04 0.89 0.73 3nmoA1 HIS 281 H -0.12 0.40 -0.33 -0.55 8.41 7.81 3nmoA1 HIS 281 HA -0.87 -0.01 0.44 -0.75 4.63 3.43 3nmoA1 HIS 281 HB2 -0.19 0.27 0.21 -0.04 3.26 3.51 3nmoA1 HIS 281 HB3 -0.17 0.11 0.18 -0.04 3.20 3.28 3nmoA1 HIS 281 HD2 -0.06 0.02 -0.10 -0.04 6.97 6.78 3nmoA1 HIS 281 HE1 0.20 0.01 -0.05 -0.04 7.75 7.87 3nmoA1 ARG 282 H -0.16 0.49 -0.19 -0.55 8.46 8.05 3nmoA1 ARG 282 HA -0.18 -0.01 0.38 -0.75 4.34 3.77 3nmoA1 ARG 282 HB2 -0.11 0.25 0.14 -0.04 1.90 2.14 3nmoA1 ARG 282 HB3 -0.10 -0.04 -0.04 -0.04 1.80 1.58 3nmoA1 ARG 282 HG2 -0.05 -0.05 0.03 -0.04 1.67 1.56 3nmoA1 ARG 282 HG3 -0.04 -0.02 0.03 -0.04 1.67 1.60 3nmoA1 ARG 282 HD2 -0.05 0.07 -0.04 -0.04 3.22 3.16 3nmoA1 ARG 282 HD3 -0.04 -0.05 -0.01 -0.04 3.22 3.09 3nmoA1 VAL 283 H -0.32 0.31 -0.34 -0.55 8.24 7.34 3nmoA1 VAL 283 HA -0.15 0.01 0.44 -0.75 4.13 3.67 3nmoA1 VAL 283 HB -0.29 0.11 0.09 -0.04 2.12 1.99 3nmoA1 VAL 283 HG13 -0.08 -0.03 -0.01 -0.04 0.97 0.80 3nmoA1 VAL 283 HG23 -0.16 0.01 0.09 -0.04 0.95 0.85 3nmoA1 HIS 284 H -0.88 0.31 -0.15 -0.55 8.41 7.15 3nmoA1 HIS 284 HA -0.11 0.17 0.88 -0.75 4.63 4.81 3nmoA1 HIS 284 HB2 -0.06 -0.07 -0.03 -0.04 3.26 3.06 3nmoA1 HIS 284 HB3 -0.12 -0.02 -0.28 -0.04 3.20 2.73 3nmoA1 HIS 284 HD2 -0.54 -0.01 -0.03 -0.04 6.97 6.34 3nmoA1 HIS 284 HE1 -1.31 0.00 0.03 -0.04 7.75 6.42 3nmoA1 GLY 285 H -0.50 0.91 0.18 -0.55 8.43 8.47 3nmoA1 GLY 285 HA2 -0.42 0.05 0.26 -0.51 4.01 3.39 3nmoA1 GLY 285 HA3 -0.13 0.02 0.36 -0.51 4.01 3.74 3nmoA1 GLY 286 H 0.13 0.12 -0.32 -0.55 8.43 7.81 3nmoA1 GLY 286 HA2 0.35 0.02 0.29 -0.51 4.01 4.16 3nmoA1 GLY 286 HA3 0.14 0.18 0.76 -0.51 4.01 4.59 3nmoA1 ASN 287 H 0.08 0.47 -0.30 -0.55 8.53 8.23 3nmoA1 ASN 287 HA 0.08 -0.01 0.27 -0.75 4.76 4.35 3nmoA1 ASN 287 HB2 0.05 0.14 0.13 -0.04 2.88 3.16 3nmoA1 ASN 287 HB3 0.07 0.02 0.17 -0.04 2.79 3.01 3nmoA1 ASN 287 HD21 0.03 -0.02 0.04 -0.04 7.03 7.04 3nmoA1 ASN 287 HD22 0.04 0.10 0.05 -0.04 7.74 7.88 3nmoA1 ILE 288 H 0.06 0.16 0.19 -0.55 8.25 8.11 3nmoA1 ILE 288 HA 0.05 0.16 0.42 -0.75 4.18 4.06 3nmoA1 ILE 288 HB -0.03 0.11 0.15 -0.04 1.89 2.07 3nmoA1 ILE 288 HG12 0.12 -0.04 -0.13 -0.04 1.49 1.40 3nmoA1 ILE 288 HG13 -0.05 0.02 0.04 -0.04 1.21 1.17 3nmoA1 ILE 288 HG23 0.05 -0.01 0.08 -0.04 0.93 1.00 3nmoA1 ILE 288 HD13 -0.25 0.04 -0.09 -0.04 0.88 0.54 3nmoA1 THR 289 H 0.07 0.09 -0.08 -0.55 8.28 7.82 3nmoA1 THR 289 HA 0.08 0.08 0.27 -0.75 4.39 4.07 3nmoA1 THR 289 HB 0.05 -0.01 0.07 -0.04 4.32 4.38 3nmoA1 THR 289 HG23 0.03 0.01 -0.04 -0.04 1.22 1.18 3nmoA1 LYS 290 H 0.08 0.08 -0.16 -0.55 8.42 7.86 3nmoA1 LYS 290 HA 0.06 0.01 0.40 -0.75 4.32 4.03 3nmoA1 LYS 290 HB2 0.11 0.09 0.14 -0.04 1.87 2.16 3nmoA1 LYS 290 HB3 0.09 0.06 -0.00 -0.04 1.79 1.89 3nmoA1 LYS 290 HG2 0.04 -0.06 0.05 -0.04 1.46 1.44 3nmoA1 LYS 290 HG3 0.04 -0.05 0.08 -0.04 1.46 1.49 3nmoA1 LYS 290 HD2 0.02 0.15 0.15 -0.04 1.69 1.97 3nmoA1 LYS 290 HD3 0.01 -0.00 0.05 -0.04 1.68 1.70 3nmoA1 LYS 290 HE2 -0.00 0.02 0.04 -0.04 2.99 3.01 3nmoA1 LYS 290 HE3 0.01 -0.09 0.03 -0.04 2.99 2.91 3nmoA1 TRP 291 H 0.19 0.68 -0.16 -0.55 7.97 8.13 3nmoA1 TRP 291 HA -0.06 -0.00 0.38 -0.75 4.62 4.18 3nmoA1 TRP 291 HB2 -0.48 0.11 -0.07 -0.04 3.23 2.75 3nmoA1 TRP 291 HB3 -0.15 0.05 0.06 -0.04 3.23 3.15 3nmoA1 TRP 291 HD1 0.02 -0.13 -0.06 -0.04 7.22 7.01 3nmoA1 TRP 291 HE1 0.27 0.43 0.06 -0.04 10.20 10.92 3nmoA1 TRP 291 HE3 -0.34 0.11 -0.17 -0.04 7.59 7.15 3nmoA1 TRP 291 HZ2 0.09 0.07 -0.04 -0.04 7.44 7.53 3nmoA1 TRP 291 HZ3 0.12 -0.03 0.00 -0.04 7.13 7.18 3nmoA1 TRP 291 HH2 0.11 -0.03 -0.02 -0.04 7.19 7.21 3nmoA1 VAL 292 H 0.16 0.74 -0.04 -0.55 8.24 8.56 3nmoA1 VAL 292 HA 0.06 0.02 0.40 -0.75 4.13 3.86 3nmoA1 VAL 292 HB 0.09 0.05 0.13 -0.04 2.12 2.35 3nmoA1 VAL 292 HG13 0.08 -0.01 -0.06 -0.04 0.97 0.93 3nmoA1 VAL 292 HG23 0.19 0.02 -0.09 -0.04 0.95 1.03 3nmoA1 LEU 293 H 0.06 0.68 -0.08 -0.55 8.37 8.48 3nmoA1 LEU 293 HA 0.01 -0.02 0.40 -0.75 4.35 3.98 3nmoA1 LEU 293 HB2 0.04 0.09 0.21 -0.04 1.64 1.94 3nmoA1 LEU 293 HB3 0.03 -0.05 -0.02 -0.04 1.64 1.56 3nmoA1 LEU 293 HG 0.03 0.06 0.04 -0.04 1.64 1.73 3nmoA1 LEU 293 HD13 0.03 -0.03 -0.12 -0.04 0.93 0.77 3nmoA1 LEU 293 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.85 3nmoA1 MET 294 H 0.04 0.89 0.09 -0.55 8.47 8.93 3nmoA1 MET 294 HA -0.01 -0.05 0.50 -0.75 4.52 4.21 3nmoA1 MET 294 HB2 0.01 -0.01 0.09 -0.04 2.15 2.20 3nmoA1 MET 294 HB3 0.05 0.13 0.10 -0.04 2.03 2.27 3nmoA1 MET 294 HG2 -0.01 0.03 -0.19 -0.04 2.63 2.42 3nmoA1 MET 294 HG3 -0.02 -0.11 0.08 -0.04 2.56 2.47 3nmoA1 MET 294 HE3 -0.13 0.07 0.00 -0.04 2.10 2.00 3nmoA1 GLY 295 H -0.16 0.64 -0.30 -0.55 8.43 8.07 3nmoA1 GLY 295 HA2 -0.62 -0.01 0.40 -0.51 4.01 3.27 3nmoA1 GLY 295 HA3 -1.43 0.10 0.28 -0.51 4.01 2.45 3nmoA1 GLY 296 H -0.15 0.67 -0.05 -0.55 8.43 8.36 3nmoA1 GLY 296 HA2 -0.06 0.01 0.48 -0.51 4.01 3.92 3nmoA1 GLY 296 HA3 -0.04 0.03 0.33 -0.51 4.01 3.82 3nmoA1 ALA 297 H -0.03 0.60 -0.13 -0.55 8.40 8.30 3nmoA1 ALA 297 HA 0.12 -0.03 0.48 -0.75 4.34 4.16 3nmoA1 ALA 297 HB3 0.06 0.03 0.14 -0.04 1.41 1.61 3nmoA1 ILE 298 H -0.02 0.53 0.03 -0.55 8.25 8.24 3nmoA1 ILE 298 HA 0.02 -0.07 0.35 -0.75 4.18 3.73 3nmoA1 ILE 298 HB 0.04 0.14 0.08 -0.04 1.89 2.11 3nmoA1 ILE 298 HG12 0.03 -0.10 0.01 -0.04 1.49 1.40 3nmoA1 ILE 298 HG13 0.00 0.15 0.14 -0.04 1.21 1.47 3nmoA1 ILE 298 HG23 0.09 -0.01 -0.17 -0.04 0.93 0.80 3nmoA1 ILE 298 HD13 0.05 0.01 -0.08 -0.04 0.88 0.81 3nmoA1 GLY 299 H -0.05 0.80 -0.20 -0.55 8.43 8.43 3nmoA1 GLY 299 HA2 0.04 -0.05 0.44 -0.51 4.01 3.94 3nmoA1 GLY 299 HA3 -0.02 0.03 0.35 -0.51 4.01 3.86 3nmoA1 GLY 300 H -0.33 0.88 0.08 -0.55 8.43 8.52 3nmoA1 GLY 300 HA2 -0.49 -0.00 0.43 -0.51 4.01 3.43 3nmoA1 GLY 300 HA3 -1.50 0.02 0.42 -0.51 4.01 2.44 3nmoA1 LEU 301 H -0.22 0.82 -0.05 -0.55 8.37 8.37 3nmoA1 LEU 301 HA 0.19 -0.07 0.42 -0.75 4.35 4.13 3nmoA1 LEU 301 HB2 0.15 -0.04 0.03 -0.04 1.64 1.75 3nmoA1 LEU 301 HB3 0.04 0.14 0.10 -0.04 1.64 1.87 3nmoA1 LEU 301 HG 0.06 0.04 -0.24 -0.04 1.64 1.45 3nmoA1 LEU 301 HD13 0.10 -0.04 0.01 -0.04 0.93 0.96 3nmoA1 LEU 301 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.85 3nmoA1 CYS 302 H -0.02 0.61 -0.16 -0.55 8.50 8.38 3nmoA1 CYS 302 HA 0.04 -0.07 0.50 -0.75 4.58 4.30 3nmoA1 CYS 302 HB2 0.03 0.24 0.15 -0.04 2.97 3.35 3nmoA1 CYS 302 HB3 0.04 0.12 0.03 -0.04 2.97 3.13 3nmoA1 GLY 303 H -0.04 0.38 -0.12 -0.55 8.43 8.10 3nmoA1 GLY 303 HA2 0.04 0.06 0.69 -0.51 4.01 4.28 3nmoA1 GLY 303 HA3 -0.01 0.17 0.43 -0.51 4.01 4.10 3nmoA1 LEU 304 H 0.06 0.57 -0.06 -0.55 8.37 8.39 3nmoA1 LEU 304 HA 0.12 0.01 0.51 -0.75 4.35 4.24 3nmoA1 LEU 304 HB2 0.27 0.02 0.06 -0.04 1.64 1.94 3nmoA1 LEU 304 HB3 0.18 0.19 0.21 -0.04 1.64 2.17 3nmoA1 LEU 304 HG 0.14 -0.06 -0.27 -0.04 1.64 1.41 3nmoA1 LEU 304 HD13 0.08 -0.01 0.01 -0.04 0.93 0.97 3nmoA1 LEU 304 HD23 0.13 -0.01 -0.03 -0.04 0.89 0.94 3nmoA1 LEU 305 H 0.10 0.76 0.05 -0.55 8.37 8.73 3nmoA1 LEU 305 HA 0.11 -0.09 0.35 -0.75 4.35 3.97 3nmoA1 LEU 305 HB2 0.07 0.26 0.16 -0.04 1.64 2.10 3nmoA1 LEU 305 HB3 0.06 0.06 -0.08 -0.04 1.64 1.65 3nmoA1 LEU 305 HG 0.07 -0.04 -0.02 -0.04 1.64 1.60 3nmoA1 LEU 305 HD13 0.09 -0.02 -0.02 -0.04 0.93 0.94 3nmoA1 LEU 305 HD23 0.03 0.01 -0.12 -0.04 0.89 0.77 3nmoA1 GLY 306 H 0.09 0.42 -0.57 -0.55 8.43 7.82 3nmoA1 GLY 306 HA2 0.07 -0.06 0.35 -0.51 4.01 3.86 3nmoA1 GLY 306 HA3 0.09 0.13 0.30 -0.51 4.01 4.02 3nmoA1 PHE 307 H 0.23 0.43 -0.28 -0.55 8.34 8.17 3nmoA1 PHE 307 HA 0.04 0.08 0.73 -0.75 4.62 4.72 3nmoA1 PHE 307 HB2 0.02 0.01 0.11 -0.04 3.15 3.25 3nmoA1 PHE 307 HB3 0.02 0.07 0.17 -0.04 3.06 3.28 3nmoA1 PHE 307 HD2 0.02 0.00 -0.08 -0.04 7.28 7.18 3nmoA1 PHE 307 HE2 0.12 -0.03 -0.03 -0.04 7.38 7.40 3nmoA1 PHE 307 HZ 0.14 -0.03 -0.01 -0.04 7.32 7.38 3nmoA1 VAL 308 H 0.19 0.45 0.02 -0.55 8.24 8.35 3nmoA1 VAL 308 HA -0.02 0.12 0.50 -0.75 4.13 3.97 3nmoA1 VAL 308 HB 0.14 -0.06 0.04 -0.04 2.12 2.21 3nmoA1 VAL 308 HG13 0.32 0.01 -0.03 -0.04 0.97 1.22 3nmoA1 VAL 308 HG23 0.14 0.03 -0.13 -0.04 0.95 0.95 3nmoA1 ALA 309 H 0.08 0.61 -0.14 -0.55 8.40 8.41 3nmoA1 ALA 309 HA 0.10 0.10 0.58 -0.75 4.34 4.35 3nmoA1 ALA 309 HB3 0.19 -0.01 0.04 -0.04 1.41 1.59 3nmoA1 PRO 310 HA 0.05 0.18 0.22 -0.51 4.44 4.39 3nmoA1 PRO 310 HB2 0.07 -0.10 -0.04 -0.04 2.28 2.17 3nmoA1 PRO 310 HB3 0.04 0.06 0.09 -0.04 2.02 2.18 3nmoA1 PRO 310 HG2 -0.00 -0.04 0.01 -0.04 2.03 1.96 3nmoA1 PRO 310 HG3 -0.03 0.30 0.02 -0.04 2.03 2.28 3nmoA1 PRO 310 HD2 0.05 -0.01 0.00 -0.04 3.68 3.69 3nmoA1 PRO 310 HD3 -0.01 0.24 -0.37 -0.04 3.65 3.47 3nmoA1 ALA 311 H 0.08 0.07 -0.46 -0.55 8.40 7.54 3nmoA1 ALA 311 HA 0.06 0.10 0.43 -0.75 4.34 4.17 3nmoA1 ALA 311 HB3 0.05 -0.02 -0.01 -0.04 1.41 1.39 3nmoA1 THR 312 H 0.01 0.56 -0.12 -0.55 8.28 8.18 3nmoA1 THR 312 HA -0.12 0.07 0.59 -0.75 4.39 4.18 3nmoA1 THR 312 HB -0.11 -0.04 -0.05 -0.04 4.32 4.08 3nmoA1 THR 312 HG23 -0.27 -0.04 -0.05 -0.04 1.22 0.81 3nmoA1 SER 313 H 0.02 0.09 -0.26 -0.55 8.46 7.76 3nmoA1 SER 313 HA 0.02 0.13 0.70 -0.75 4.49 4.59 3nmoA1 SER 313 HB2 0.04 -0.15 -0.11 -0.04 3.95 3.69 3nmoA1 SER 313 HB3 0.05 0.02 -0.10 -0.04 3.93 3.86 3nmoA1 GLY 314 H 0.05 0.41 0.09 -0.55 8.43 8.44 3nmoA1 GLY 314 HA2 0.06 0.08 0.29 -0.51 4.01 3.93 3nmoA1 GLY 314 HA3 0.05 -0.02 0.36 -0.51 4.01 3.90 3nmoA1 GLY 315 H 0.07 0.04 0.15 -0.55 8.43 8.14 3nmoA1 GLY 315 HA2 0.04 0.15 0.31 -0.51 4.01 4.00 3nmoA1 GLY 315 HA3 0.07 -0.07 0.33 -0.51 4.01 3.83 3nmoA1 GLY 316 H 0.01 -0.06 0.10 -0.55 8.43 7.93 3nmoA1 GLY 316 HA2 -0.04 0.14 0.25 -0.51 4.01 3.86 3nmoA1 GLY 316 HA3 -0.17 0.23 0.70 -0.51 4.01 4.26 3nmoA1 PHE 317 H -0.01 0.10 0.09 -0.55 8.34 7.97 3nmoA1 PHE 317 HA 0.09 0.12 0.51 -0.75 4.62 4.58 3nmoA1 PHE 317 HB2 0.09 -0.01 0.10 -0.04 3.15 3.29 3nmoA1 PHE 317 HB3 0.10 0.21 0.09 -0.04 3.06 3.41 3nmoA1 PHE 317 HD2 0.11 0.02 -0.02 -0.04 7.28 7.36 3nmoA1 PHE 317 HE2 0.18 -0.03 -0.05 -0.04 7.38 7.44 3nmoA1 PHE 317 HZ 0.70 -0.07 -0.05 -0.04 7.32 7.86 3nmoA1 ASN 318 H 0.15 -0.05 -0.14 -0.55 8.53 7.95 3nmoA1 ASN 318 HA 0.13 0.16 0.45 -0.75 4.76 4.75 3nmoA1 ASN 318 HB2 0.11 0.03 0.01 -0.04 2.88 2.99 3nmoA1 ASN 318 HB3 0.10 0.08 0.02 -0.04 2.79 2.94 3nmoA1 ASN 318 HD21 0.11 -0.02 0.10 -0.04 7.03 7.19 3nmoA1 ASN 318 HD22 0.09 0.04 0.05 -0.04 7.74 7.88 3nmoA1 LEU 319 H 0.11 0.11 -0.23 -0.55 8.37 7.81 3nmoA1 LEU 319 HA 0.22 0.10 0.44 -0.75 4.35 4.35 3nmoA1 LEU 319 HB2 0.28 -0.06 0.04 -0.04 1.64 1.86 3nmoA1 LEU 319 HB3 0.19 0.04 0.00 -0.04 1.64 1.83 3nmoA1 LEU 319 HG 0.06 0.04 0.04 -0.04 1.64 1.74 3nmoA1 LEU 319 HD13 0.03 -0.02 -0.15 -0.04 0.93 0.75 3nmoA1 LEU 319 HD23 0.01 0.02 0.03 -0.04 0.89 0.91 3nmoA1 ILE 320 H 0.12 0.25 -0.26 -0.55 8.25 7.80 3nmoA1 ILE 320 HA 0.11 -0.00 0.38 -0.75 4.18 3.91 3nmoA1 ILE 320 HB 0.15 0.12 0.08 -0.04 1.89 2.20 3nmoA1 ILE 320 HG12 0.05 -0.05 -0.00 -0.04 1.49 1.45 3nmoA1 ILE 320 HG13 0.04 0.11 0.06 -0.04 1.21 1.38 3nmoA1 ILE 320 HG23 0.10 -0.01 -0.20 -0.04 0.93 0.78 3nmoA1 ILE 320 HD13 0.00 -0.04 -0.23 -0.04 0.88 0.57 3nmoA1 PRO 321 HA 0.07 0.06 0.47 -0.51 4.44 4.53 3nmoA1 PRO 321 HB2 0.06 0.04 -0.00 -0.04 2.28 2.33 3nmoA1 PRO 321 HB3 0.06 0.20 0.09 -0.04 2.02 2.33 3nmoA1 PRO 321 HG2 0.10 0.12 0.11 -0.04 2.03 2.31 3nmoA1 PRO 321 HG3 0.10 -0.08 0.05 -0.04 2.03 2.06 3nmoA1 PRO 321 HD2 0.12 0.26 -0.27 -0.04 3.68 3.76 3nmoA1 PRO 321 HD3 0.15 0.13 0.06 -0.04 3.65 3.96 3nmoA1 ILE 322 H 0.07 0.26 -0.29 -0.55 8.25 7.75 3nmoA1 ILE 322 HA -0.07 0.06 0.44 -0.75 4.18 3.85 3nmoA1 ILE 322 HB 0.05 0.07 0.14 -0.04 1.89 2.11 3nmoA1 ILE 322 HG12 -0.08 -0.02 0.01 -0.04 1.49 1.36 3nmoA1 ILE 322 HG13 0.02 0.08 0.08 -0.04 1.21 1.35 3nmoA1 ILE 322 HG23 -0.74 -0.02 -0.16 -0.04 0.93 -0.03 3nmoA1 ILE 322 HD13 0.02 -0.01 -0.06 -0.04 0.88 0.79 3nmoA1 ALA 323 H 0.24 0.83 0.01 -0.55 8.40 8.93 3nmoA1 ALA 323 HA 0.32 -0.13 0.34 -0.75 4.34 4.12 3nmoA1 ALA 323 HB3 0.27 0.02 0.02 -0.04 1.41 1.67 3nmoA1 THR 324 H 0.09 0.45 -0.37 -0.55 8.28 7.90 3nmoA1 THR 324 HA 0.08 -0.03 0.43 -0.75 4.39 4.11 3nmoA1 THR 324 HB 0.06 0.11 0.10 -0.04 4.32 4.55 3nmoA1 THR 324 HG23 0.05 -0.02 -0.01 -0.04 1.22 1.20 3nmoA1 ALA 325 H 0.03 0.52 -0.05 -0.55 8.40 8.35 3nmoA1 ALA 325 HA 0.03 0.02 0.49 -0.75 4.34 4.13 3nmoA1 ALA 325 HB3 -0.00 0.02 0.13 -0.04 1.41 1.51 3nmoA1 GLY 326 H 0.04 0.19 -0.50 -0.55 8.43 7.62 3nmoA1 GLY 326 HA2 0.06 0.04 0.22 -0.51 4.01 3.83 3nmoA1 GLY 326 HA3 0.03 0.09 0.71 -0.51 4.01 4.33 3nmoA1 ASN 327 H -0.05 0.33 0.06 -0.55 8.53 8.32 3nmoA1 ASN 327 HA -0.06 0.14 0.32 -0.75 4.76 4.41 3nmoA1 ASN 327 HB2 -0.27 0.01 0.01 -0.04 2.88 2.59 3nmoA1 ASN 327 HB3 -0.19 -0.02 0.06 -0.04 2.79 2.60 3nmoA1 ASN 327 HD21 -0.05 0.01 -0.02 -0.04 7.03 6.93 3nmoA1 ASN 327 HD22 -0.10 -0.03 0.01 -0.04 7.74 7.58 3nmoA1 PHE 328 H 0.06 0.02 -0.25 -0.55 8.34 7.62 3nmoA1 PHE 328 HA 0.03 0.15 0.74 -0.75 4.62 4.78 3nmoA1 PHE 328 HB2 0.04 0.01 -0.05 -0.04 3.15 3.10 3nmoA1 PHE 328 HB3 0.05 -0.05 0.00 -0.04 3.06 3.02 3nmoA1 PHE 328 HD2 0.05 -0.03 -0.04 -0.04 7.28 7.21 3nmoA1 PHE 328 HE2 0.05 0.04 -0.03 -0.04 7.38 7.41 3nmoA1 PHE 328 HZ 0.05 0.02 -0.06 -0.04 7.32 7.28 3nmoA1 SER 329 H 0.24 0.07 0.13 -0.55 8.46 8.35 3nmoA1 SER 329 HA 0.08 0.31 0.84 -0.75 4.49 4.96 3nmoA1 SER 329 HB2 0.04 -0.01 0.13 -0.04 3.95 4.07 3nmoA1 SER 329 HB3 0.07 0.17 0.03 -0.04 3.93 4.16 3nmoA1 MET 330 H 0.03 0.25 0.12 -0.55 8.47 8.33 3nmoA1 MET 330 HA 0.01 0.10 0.34 -0.75 4.52 4.22 3nmoA1 MET 330 HB2 -0.01 0.08 0.12 -0.04 2.15 2.30 3nmoA1 MET 330 HB3 -0.00 -0.03 0.13 -0.04 2.03 2.09 3nmoA1 MET 330 HG2 -0.03 0.04 -0.05 -0.04 2.63 2.55 3nmoA1 MET 330 HG3 -0.02 -0.03 -0.19 -0.04 2.56 2.28 3nmoA1 MET 330 HE3 -0.05 -0.02 0.03 -0.04 2.10 2.02 3nmoA1 GLY 331 H 0.02 0.10 -0.14 -0.55 8.43 7.87 3nmoA1 GLY 331 HA2 0.02 0.10 0.38 -0.51 4.01 4.00 3nmoA1 GLY 331 HA3 0.02 0.08 0.26 -0.51 4.01 3.86 3nmoA1 MET 332 H 0.06 0.02 -0.22 -0.55 8.47 7.78 3nmoA1 MET 332 HA 0.12 0.08 0.50 -0.75 4.52 4.47 3nmoA1 MET 332 HB2 0.11 -0.02 0.13 -0.04 2.15 2.32 3nmoA1 MET 332 HB3 0.15 -0.04 0.13 -0.04 2.03 2.23 3nmoA1 MET 332 HG2 0.30 0.04 0.02 -0.04 2.63 2.95 3nmoA1 MET 332 HG3 -0.00 0.01 -0.05 -0.04 2.56 2.47 3nmoA1 MET 332 HE3 0.20 0.02 -0.02 -0.04 2.10 2.26 3nmoA1 LEU 333 H 0.03 0.71 -0.08 -0.55 8.37 8.49 3nmoA1 LEU 333 HA -0.13 0.01 0.44 -0.75 4.35 3.92 3nmoA1 LEU 333 HB2 -0.00 0.14 0.13 -0.04 1.64 1.87 3nmoA1 LEU 333 HB3 -0.03 -0.01 -0.07 -0.04 1.64 1.50 3nmoA1 LEU 333 HG 0.09 0.04 -0.22 -0.04 1.64 1.50 3nmoA1 LEU 333 HD13 0.04 0.00 -0.18 -0.04 0.93 0.76 3nmoA1 LEU 333 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.81 3nmoA1 VAL 334 H 0.02 0.52 -0.12 -0.55 8.24 8.11 3nmoA1 VAL 334 HA 0.01 0.00 0.40 -0.75 4.13 3.79 3nmoA1 VAL 334 HB 0.04 0.10 0.13 -0.04 2.12 2.35 3nmoA1 VAL 334 HG13 0.03 -0.01 -0.06 -0.04 0.97 0.90 3nmoA1 VAL 334 HG23 -0.04 0.04 0.03 -0.04 0.95 0.94 3nmoA1 PHE 335 H 0.17 0.46 -0.15 -0.55 8.34 8.27 3nmoA1 PHE 335 HA 0.01 0.00 0.41 -0.75 4.62 4.28 3nmoA1 PHE 335 HB2 -0.01 -0.01 0.11 -0.04 3.15 3.21 3nmoA1 PHE 335 HB3 -0.03 0.09 0.21 -0.04 3.06 3.29 3nmoA1 PHE 335 HD2 -0.02 -0.01 -0.00 -0.04 7.28 7.21 3nmoA1 PHE 335 HE2 0.00 0.00 -0.03 -0.04 7.38 7.31 3nmoA1 PHE 335 HZ 0.01 0.03 -0.03 -0.04 7.32 7.29 3nmoA1 ILE 336 H -0.03 0.55 -0.15 -0.55 8.25 8.07 3nmoA1 ILE 336 HA -0.42 0.02 0.30 -0.75 4.18 3.33 3nmoA1 ILE 336 HB -0.19 0.07 0.15 -0.04 1.89 1.88 3nmoA1 ILE 336 HG12 -0.20 -0.02 -0.10 -0.04 1.49 1.13 3nmoA1 ILE 336 HG13 -0.08 -0.00 0.01 -0.04 1.21 1.10 3nmoA1 ILE 336 HG23 -0.17 0.02 -0.16 -0.04 0.93 0.58 3nmoA1 ILE 336 HD13 -0.76 -0.03 -0.12 -0.04 0.88 -0.07 3nmoA1 PHE 337 H 0.06 0.61 -0.07 -0.55 8.34 8.39 3nmoA1 PHE 337 HA -0.11 -0.00 0.41 -0.75 4.62 4.16 3nmoA1 PHE 337 HB2 -0.11 0.02 0.07 -0.04 3.15 3.10 3nmoA1 PHE 337 HB3 -0.09 0.06 0.16 -0.04 3.06 3.15 3nmoA1 PHE 337 HD2 -0.11 0.00 -0.05 -0.04 7.28 7.08 3nmoA1 PHE 337 HE2 -0.29 0.03 -0.04 -0.04 7.38 7.04 3nmoA1 PHE 337 HZ -1.18 -0.00 -0.05 -0.04 7.32 6.04 3nmoA1 VAL 338 H 0.10 0.56 -0.04 -0.55 8.24 8.31 3nmoA1 VAL 338 HA 0.00 -0.01 0.39 -0.75 4.13 3.76 3nmoA1 VAL 338 HB 0.02 0.11 0.16 -0.04 2.12 2.37 3nmoA1 VAL 338 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.85 3nmoA1 VAL 338 HG23 0.15 0.00 0.05 -0.04 0.95 1.11 3nmoA1 ALA 339 H -0.25 0.60 -0.09 -0.55 8.40 8.12 3nmoA1 ALA 339 HA -0.14 -0.03 0.40 -0.75 4.34 3.81 3nmoA1 ALA 339 HB3 -0.47 0.01 0.11 -0.04 1.41 1.02 3nmoA1 ARG 340 H -0.20 0.66 -0.10 -0.55 8.46 8.27 3nmoA1 ARG 340 HA -0.08 0.15 0.62 -0.75 4.34 4.27 3nmoA1 ARG 340 HB2 -0.18 0.07 0.16 -0.04 1.90 1.91 3nmoA1 ARG 340 HB3 -0.11 -0.11 0.02 -0.04 1.80 1.55 3nmoA1 ARG 340 HG2 -0.08 0.21 0.11 -0.04 1.67 1.87 3nmoA1 ARG 340 HG3 -0.14 0.04 0.13 -0.04 1.67 1.66 3nmoA1 ARG 340 HD2 -0.08 -0.11 -0.04 -0.04 3.22 2.94 3nmoA1 ARG 340 HD3 -0.08 -0.15 -0.05 -0.04 3.22 2.90 3nmoA1 VAL 341 H -0.24 0.70 0.05 -0.55 8.24 8.20 3nmoA1 VAL 341 HA 0.09 -0.04 0.59 -0.75 4.13 4.02 3nmoA1 VAL 341 HB -0.06 0.17 0.22 -0.04 2.12 2.41 3nmoA1 VAL 341 HG13 0.34 -0.02 -0.10 -0.04 0.97 1.14 3nmoA1 VAL 341 HG23 -0.35 0.02 0.05 -0.04 0.95 0.62 3nmoA1 ILE 342 H -0.05 0.55 -0.13 -0.55 8.25 8.07 3nmoA1 ILE 342 HA -0.03 -0.01 0.36 -0.75 4.18 3.74 3nmoA1 ILE 342 HB -0.04 0.19 0.20 -0.04 1.89 2.19 3nmoA1 ILE 342 HG12 -0.07 -0.05 0.02 -0.04 1.49 1.34 3nmoA1 ILE 342 HG13 -0.06 0.04 0.07 -0.04 1.21 1.21 3nmoA1 ILE 342 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.73 3nmoA1 ILE 342 HD13 -0.04 -0.02 -0.06 -0.04 0.88 0.72 3nmoA1 THR 343 H -0.02 0.57 0.02 -0.55 8.28 8.30 3nmoA1 THR 343 HA 0.03 0.02 0.49 -0.75 4.39 4.18 3nmoA1 THR 343 HB 0.03 -0.10 0.16 -0.04 4.32 4.37 3nmoA1 THR 343 HG23 0.00 0.01 0.01 -0.04 1.22 1.20 3nmoA1 THR 344 H 0.05 0.59 -0.18 -0.55 8.28 8.19 3nmoA1 THR 344 HA 0.11 0.14 0.72 -0.75 4.39 4.60 3nmoA1 THR 344 HB 0.18 0.07 0.24 -0.04 4.32 4.76 3nmoA1 THR 344 HG23 0.16 -0.04 -0.08 -0.04 1.22 1.22 3nmoA1 LEU 345 H 0.12 0.62 0.07 -0.55 8.37 8.64 3nmoA1 LEU 345 HA 0.08 -0.05 0.45 -0.75 4.35 4.08 3nmoA1 LEU 345 HB2 0.01 0.13 0.10 -0.04 1.64 1.85 3nmoA1 LEU 345 HB3 -0.01 -0.02 0.03 -0.04 1.64 1.60 3nmoA1 LEU 345 HG 0.14 0.21 0.11 -0.04 1.64 2.05 3nmoA1 LEU 345 HD13 -0.00 -0.01 -0.06 -0.04 0.93 0.81 3nmoA1 LEU 345 HD23 -0.35 -0.02 -0.11 -0.04 0.89 0.37 3nmoA1 LEU 346 H 0.07 0.28 -0.53 -0.55 8.37 7.64 3nmoA1 LEU 346 HA 0.05 0.06 0.47 -0.75 4.35 4.18 3nmoA1 LEU 346 HB2 0.04 0.34 0.20 -0.04 1.64 2.17 3nmoA1 LEU 346 HB3 0.06 0.01 0.10 -0.04 1.64 1.77 3nmoA1 LEU 346 HG 0.04 -0.03 -0.02 -0.04 1.64 1.59 3nmoA1 LEU 346 HD13 -0.00 -0.00 -0.03 -0.04 0.93 0.85 3nmoA1 LEU 346 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.83 3nmoA1 CYS 347 H 0.11 0.63 0.07 -0.55 8.50 8.76 3nmoA1 CYS 347 HA 0.17 0.01 0.30 -0.75 4.58 4.31 3nmoA1 CYS 347 HB2 0.14 0.22 0.23 -0.04 2.97 3.52 3nmoA1 CYS 347 HB3 0.15 -0.06 -0.10 -0.04 2.97 2.92 3nmoA1 PHE 348 H 0.27 0.54 -0.25 -0.55 8.34 8.35 3nmoA1 PHE 348 HA 0.09 0.11 0.41 -0.75 4.62 4.47 3nmoA1 PHE 348 HB2 0.09 0.03 -0.01 -0.04 3.15 3.22 3nmoA1 PHE 348 HB3 0.07 0.12 0.07 -0.04 3.06 3.28 3nmoA1 PHE 348 HD2 0.07 0.13 -0.20 -0.04 7.28 7.24 3nmoA1 PHE 348 HE2 0.10 -0.03 0.04 -0.04 7.38 7.44 3nmoA1 PHE 348 HZ 0.17 -0.10 0.05 -0.04 7.32 7.39 3nmoA1 SER 349 H 0.20 0.38 -0.07 -0.55 8.46 8.42 3nmoA1 SER 349 HA -0.08 -0.01 0.44 -0.75 4.49 4.09 3nmoA1 SER 349 HB2 0.06 0.35 0.09 -0.04 3.95 4.41 3nmoA1 SER 349 HB3 0.03 -0.10 -0.20 -0.04 3.93 3.62 3nmoA1 SER 350 H 0.11 0.28 -0.60 -0.55 8.46 7.70 3nmoA1 SER 350 HA 0.15 0.06 0.50 -0.75 4.49 4.44 3nmoA1 SER 350 HB2 0.42 -0.08 0.01 -0.04 3.95 4.26 3nmoA1 SER 350 HB3 0.17 0.06 0.04 -0.04 3.93 4.16 3nmoA1 GLY 351 H -0.02 0.49 -0.37 -0.55 8.43 7.98 3nmoA1 GLY 351 HA2 -0.12 -0.03 0.30 -0.51 4.01 3.66 3nmoA1 GLY 351 HA3 0.21 0.06 0.33 -0.51 4.01 4.10 3nmoA1 ALA 352 H -0.05 0.20 -0.08 -0.55 8.40 7.93 3nmoA1 ALA 352 HA -0.69 0.11 0.59 -0.75 4.34 3.59 3nmoA1 ALA 352 HB3 -0.32 0.02 -0.01 -0.04 1.41 1.07 3nmoA1 PRO 353 HA -0.05 0.38 0.60 -0.51 4.44 4.86 3nmoA1 PRO 353 HB2 0.01 -0.07 -0.03 -0.04 2.28 2.15 3nmoA1 PRO 353 HB3 -0.05 0.16 0.03 -0.04 2.02 2.12 3nmoA1 PRO 353 HG2 -0.04 0.07 -0.31 -0.04 2.03 1.71 3nmoA1 PRO 353 HG3 -0.07 -0.04 -0.18 -0.04 2.03 1.69 3nmoA1 PRO 353 HD2 -0.35 0.02 0.11 -0.04 3.68 3.42 3nmoA1 PRO 353 HD3 -0.25 0.15 -0.00 -0.04 3.65 3.51 3nmoA1 GLY 354 H 0.06 0.58 0.08 -0.55 8.43 8.60 3nmoA1 GLY 354 HA2 0.11 0.02 0.29 -0.51 4.01 3.92 3nmoA1 GLY 354 HA3 0.14 0.10 0.34 -0.51 4.01 4.08 3nmoA1 GLY 355 H 0.15 0.56 0.23 -0.55 8.43 8.82 3nmoA1 GLY 355 HA2 0.30 0.17 0.75 -0.51 4.01 4.72 3nmoA1 GLY 355 HA3 0.17 -0.31 0.40 -0.51 4.01 3.76 3nmoA1 ILE 356 H 0.01 0.14 0.22 -0.55 8.25 8.07 3nmoA1 ILE 356 HA -0.15 0.33 0.80 -0.75 4.18 4.40 3nmoA1 ILE 356 HB -1.78 0.09 0.06 -0.04 1.89 0.22 3nmoA1 ILE 356 HG12 -0.09 -0.08 0.04 -0.04 1.49 1.31 3nmoA1 ILE 356 HG13 -0.23 0.12 0.06 -0.04 1.21 1.11 3nmoA1 ILE 356 HG23 -0.20 -0.02 -0.09 -0.04 0.93 0.58 3nmoA1 ILE 356 HD13 -0.31 0.02 -0.05 -0.04 0.88 0.50 3nmoA1 PHE 357 H 0.26 -0.06 -0.06 -0.55 8.34 7.93 3nmoA1 PHE 357 HA 0.02 0.12 0.23 -0.75 4.62 4.24 3nmoA1 PHE 357 HB2 0.13 -0.05 0.11 -0.04 3.15 3.30 3nmoA1 PHE 357 HB3 0.17 -0.06 0.07 -0.04 3.06 3.20 3nmoA1 PHE 357 HD2 0.13 -0.01 -0.14 -0.04 7.28 7.23 3nmoA1 PHE 357 HE2 -0.17 0.05 -0.08 -0.04 7.38 7.13 3nmoA1 PHE 357 HZ -0.22 0.01 -0.10 -0.04 7.32 6.97 3nmoA1 ALA 358 H 0.29 -0.03 -0.05 -0.55 8.40 8.06 3nmoA1 ALA 358 HA 0.13 0.10 0.49 -0.75 4.34 4.31 3nmoA1 ALA 358 HB3 0.13 0.02 0.03 -0.04 1.41 1.54 3nmoA1 PRO 359 HA -0.05 0.19 0.58 -0.51 4.44 4.65 3nmoA1 PRO 359 HB2 -0.01 0.09 0.02 -0.04 2.28 2.33 3nmoA1 PRO 359 HB3 0.01 0.12 0.06 -0.04 2.02 2.17 3nmoA1 PRO 359 HG2 0.04 0.18 0.16 -0.04 2.03 2.37 3nmoA1 PRO 359 HG3 0.04 0.22 -0.17 -0.04 2.03 2.07 3nmoA1 PRO 359 HD2 0.08 -0.29 -0.32 -0.04 3.68 3.11 3nmoA1 PRO 359 HD3 0.05 0.10 -0.12 -0.04 3.65 3.64 3nmoA1 MET 360 H -0.08 0.39 -0.44 -0.55 8.47 7.79 3nmoA1 MET 360 HA -0.13 0.05 0.46 -0.75 4.52 4.15 3nmoA1 MET 360 HB2 -0.26 0.21 0.13 -0.04 2.15 2.18 3nmoA1 MET 360 HB3 -0.21 -0.17 -0.08 -0.04 2.03 1.53 3nmoA1 MET 360 HG2 -0.11 0.01 -0.04 -0.04 2.63 2.44 3nmoA1 MET 360 HG3 -0.09 0.21 -0.02 -0.04 2.56 2.62 3nmoA1 MET 360 HE3 0.02 0.02 -0.10 -0.04 2.10 2.00 3nmoA1 LEU 361 H -0.11 0.28 -0.21 -0.55 8.37 7.78 3nmoA1 LEU 361 HA -0.11 0.33 0.74 -0.75 4.35 4.56 3nmoA1 LEU 361 HB2 -0.11 0.16 0.15 -0.04 1.64 1.80 3nmoA1 LEU 361 HB3 -0.06 -0.03 0.00 -0.04 1.64 1.51 3nmoA1 LEU 361 HG -0.11 0.10 0.06 -0.04 1.64 1.65 3nmoA1 LEU 361 HD13 -0.04 -0.02 -0.06 -0.04 0.93 0.77 3nmoA1 LEU 361 HD23 -0.16 0.00 -0.04 -0.04 0.89 0.65 3nmoA1 ALA 362 H -0.10 0.44 -0.08 -0.55 8.40 8.12 3nmoA1 ALA 362 HA -0.03 0.03 0.47 -0.75 4.34 4.06 3nmoA1 ALA 362 HB3 -0.08 0.04 0.13 -0.04 1.41 1.46 3nmoA1 LEU 363 H -0.06 0.54 -0.05 -0.55 8.37 8.26 3nmoA1 LEU 363 HA 0.00 0.04 0.39 -0.75 4.35 4.03 3nmoA1 LEU 363 HB2 -0.11 0.02 0.10 -0.04 1.64 1.61 3nmoA1 LEU 363 HB3 -0.10 -0.04 -0.04 -0.04 1.64 1.42 3nmoA1 LEU 363 HG -0.14 0.10 0.03 -0.04 1.64 1.59 3nmoA1 LEU 363 HD13 -0.28 0.00 -0.09 -0.04 0.93 0.52 3nmoA1 LEU 363 HD23 -0.49 -0.03 -0.04 -0.04 0.89 0.30 3nmoA1 GLY 364 H 0.04 0.34 -0.47 -0.55 8.43 7.79 3nmoA1 GLY 364 HA2 0.51 -0.02 0.32 -0.51 4.01 4.32 3nmoA1 GLY 364 HA3 0.09 0.20 0.18 -0.51 4.01 3.97 3nmoA1 THR 365 H 0.05 0.51 -0.24 -0.55 8.28 8.06 3nmoA1 THR 365 HA 0.07 0.19 0.51 -0.75 4.39 4.40 3nmoA1 THR 365 HB 0.06 0.09 0.14 -0.04 4.32 4.56 3nmoA1 THR 365 HG23 0.08 -0.03 -0.10 -0.04 1.22 1.13 3nmoA1 VAL 366 H 0.09 0.63 -0.12 -0.55 8.24 8.28 3nmoA1 VAL 366 HA 0.07 -0.02 0.42 -0.75 4.13 3.84 3nmoA1 VAL 366 HB 0.16 0.11 0.13 -0.04 2.12 2.48 3nmoA1 VAL 366 HG13 0.05 -0.03 -0.10 -0.04 0.97 0.85 3nmoA1 VAL 366 HG23 0.00 0.03 -0.02 -0.04 0.95 0.93 3nmoA1 LEU 367 H 0.14 0.67 -0.06 -0.55 8.37 8.57 3nmoA1 LEU 367 HA -0.28 -0.03 0.36 -0.75 4.35 3.65 3nmoA1 LEU 367 HB2 -0.25 0.05 0.09 -0.04 1.64 1.49 3nmoA1 LEU 367 HB3 0.00 0.08 0.08 -0.04 1.64 1.76 3nmoA1 LEU 367 HG -0.50 -0.01 -0.17 -0.04 1.64 0.92 3nmoA1 LEU 367 HD13 -0.63 -0.02 0.02 -0.04 0.93 0.26 3nmoA1 LEU 367 HD23 -1.28 -0.00 -0.08 -0.04 0.89 -0.52 3nmoA1 GLY 368 H 0.18 0.51 -0.43 -0.55 8.43 8.14 3nmoA1 GLY 368 HA2 0.19 -0.04 0.39 -0.51 4.01 4.04 3nmoA1 GLY 368 HA3 0.17 0.15 0.34 -0.51 4.01 4.17 3nmoA1 THR 369 H 0.10 0.84 0.02 -0.55 8.28 8.70 3nmoA1 THR 369 HA 0.12 0.03 0.41 -0.75 4.39 4.20 3nmoA1 THR 369 HB 0.08 0.02 0.10 -0.04 4.32 4.49 3nmoA1 THR 369 HG23 0.11 -0.02 -0.06 -0.04 1.22 1.20 3nmoA1 ALA 370 H 0.02 0.76 -0.13 -0.55 8.40 8.50 3nmoA1 ALA 370 HA -0.02 -0.07 0.35 -0.75 4.34 3.84 3nmoA1 ALA 370 HB3 -0.10 0.04 0.03 -0.04 1.41 1.34 3nmoA1 PHE 371 H 0.10 0.56 -0.22 -0.55 8.34 8.22 3nmoA1 PHE 371 HA -0.18 -0.03 0.38 -0.75 4.62 4.04 3nmoA1 PHE 371 HB2 -0.12 0.11 0.14 -0.04 3.15 3.24 3nmoA1 PHE 371 HB3 -0.10 0.17 0.10 -0.04 3.06 3.18 3nmoA1 PHE 371 HD2 -0.50 0.02 -0.13 -0.04 7.28 6.63 3nmoA1 PHE 371 HE2 -0.39 -0.01 -0.08 -0.04 7.38 6.85 3nmoA1 PHE 371 HZ -0.25 -0.03 0.01 -0.04 7.32 7.01 3nmoA1 GLY 372 H 0.07 0.48 -0.33 -0.55 8.43 8.11 3nmoA1 GLY 372 HA2 -0.37 -0.05 0.43 -0.51 4.01 3.51 3nmoA1 GLY 372 HA3 0.06 0.09 0.46 -0.51 4.01 4.11 3nmoA1 MET 373 H -0.03 0.54 0.07 -0.55 8.47 8.50 3nmoA1 MET 373 HA -0.04 -0.03 0.36 -0.75 4.52 4.05 3nmoA1 MET 373 HB2 -0.05 0.16 0.15 -0.04 2.15 2.37 3nmoA1 MET 373 HB3 -0.04 -0.06 0.01 -0.04 2.03 1.90 3nmoA1 MET 373 HG2 0.01 -0.01 0.06 -0.04 2.63 2.66 3nmoA1 MET 373 HG3 0.02 0.10 0.05 -0.04 2.56 2.69 3nmoA1 MET 373 HE3 0.07 0.02 -0.16 -0.04 2.10 2.00 3nmoA1 VAL 374 H -0.19 0.47 -0.25 -0.55 8.24 7.72 3nmoA1 VAL 374 HA -0.13 0.00 0.50 -0.75 4.13 3.75 3nmoA1 VAL 374 HB -0.38 0.12 0.10 -0.04 2.12 1.92 3nmoA1 VAL 374 HG13 -0.18 -0.01 -0.05 -0.04 0.97 0.68 3nmoA1 VAL 374 HG23 -0.14 0.02 0.01 -0.04 0.95 0.80 3nmoA1 ALA 375 H -0.42 0.60 -0.05 -0.55 8.40 7.97 3nmoA1 ALA 375 HA -0.18 -0.01 0.40 -0.75 4.34 3.79 3nmoA1 ALA 375 HB3 -0.69 0.00 0.11 -0.04 1.41 0.79 3nmoA1 VAL 376 H -0.13 0.65 -0.06 -0.55 8.24 8.15 3nmoA1 VAL 376 HA 0.03 -0.02 0.33 -0.75 4.13 3.72 3nmoA1 VAL 376 HB -0.03 0.12 0.06 -0.04 2.12 2.23 3nmoA1 VAL 376 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.79 3nmoA1 VAL 376 HG23 0.03 -0.01 -0.15 -0.04 0.95 0.78 3nmoA1 GLU 377 H -0.04 0.33 -0.28 -0.55 8.60 8.06 3nmoA1 GLU 377 HA -0.02 0.07 0.49 -0.75 4.29 4.07 3nmoA1 GLU 377 HB2 -0.05 0.08 0.15 -0.04 2.09 2.22 3nmoA1 GLU 377 HB3 -0.05 -0.04 0.01 -0.04 1.99 1.88 3nmoA1 GLU 377 HG2 -0.02 -0.03 -0.01 -0.04 2.34 2.23 3nmoA1 GLU 377 HG3 -0.03 0.15 0.08 -0.04 2.34 2.50 3nmoA1 LEU 378 H -0.02 0.52 0.01 -0.55 8.37 8.32 3nmoA1 LEU 378 HA -0.15 0.01 0.42 -0.75 4.35 3.88 3nmoA1 LEU 378 HB2 0.11 0.09 0.13 -0.04 1.64 1.93 3nmoA1 LEU 378 HB3 -0.27 -0.07 0.05 -0.04 1.64 1.31 3nmoA1 LEU 378 HG -0.07 0.10 0.11 -0.04 1.64 1.74 3nmoA1 LEU 378 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.82 3nmoA1 LEU 378 HD23 -0.10 -0.02 0.02 -0.04 0.89 0.75 3nmoA1 PHE 379 H 0.18 0.45 -0.47 -0.55 8.34 7.94 3nmoA1 PHE 379 HA -0.10 0.15 0.89 -0.75 4.62 4.81 3nmoA1 PHE 379 HB2 0.08 0.12 0.16 -0.04 3.15 3.47 3nmoA1 PHE 379 HB3 -0.19 -0.15 0.10 -0.04 3.06 2.78 3nmoA1 PHE 379 HD2 -0.10 0.03 -0.04 -0.04 7.28 7.12 3nmoA1 PHE 379 HE2 0.22 -0.02 -0.04 -0.04 7.38 7.49 3nmoA1 PHE 379 HZ 0.40 -0.02 -0.03 -0.04 7.32 7.63 3nmoA1 PRO 380 HA -0.01 0.19 0.52 -0.51 4.44 4.64 3nmoA1 PRO 380 HB2 -0.05 -0.04 0.08 -0.04 2.28 2.24 3nmoA1 PRO 380 HB3 -0.04 0.09 0.15 -0.04 2.02 2.18 3nmoA1 PRO 380 HG2 -0.07 -0.04 -0.01 -0.04 2.03 1.88 3nmoA1 PRO 380 HG3 -0.07 0.05 0.06 -0.04 2.03 2.03 3nmoA1 PRO 380 HD2 -0.12 0.04 0.11 -0.04 3.68 3.66 3nmoA1 PRO 380 HD3 -0.10 0.37 -0.23 -0.04 3.65 3.65 3nmoA1 GLN 381 H -0.07 0.09 -0.43 -0.55 8.47 7.51 3nmoA1 GLN 381 HA -0.06 0.16 0.56 -0.75 4.36 4.26 3nmoA1 GLN 381 HB2 -0.03 -0.00 0.09 -0.04 2.15 2.17 3nmoA1 GLN 381 HB3 -0.08 0.00 0.03 -0.04 2.02 1.94 3nmoA1 GLN 381 HG2 -0.40 0.04 -0.28 -0.04 2.40 1.72 3nmoA1 GLN 381 HG3 -0.16 -0.02 -0.07 -0.04 2.39 2.11 3nmoA1 GLN 381 HE21 -0.08 0.05 0.02 -0.04 6.97 6.92 3nmoA1 GLN 381 HE22 -0.29 -0.02 -0.03 -0.04 7.69 7.31 3nmoA1 TYR 382 H 0.10 0.32 -0.31 -0.55 8.29 7.86 3nmoA1 TYR 382 HA 0.16 0.10 0.14 -0.75 4.56 4.21 3nmoA1 TYR 382 HB2 0.11 0.20 0.04 -0.04 3.06 3.37 3nmoA1 TYR 382 HB3 0.10 -0.02 -0.21 -0.04 2.98 2.81 3nmoA1 TYR 382 HD2 0.04 0.06 -0.08 -0.04 7.15 7.12 3nmoA1 TYR 382 HE2 0.12 -0.01 -0.06 -0.04 6.85 6.86 3nmoA1 HIS 383 H -0.01 0.13 -0.08 -0.55 8.41 7.91 3nmoA1 HIS 383 HA 0.09 0.03 0.33 -0.75 4.63 4.33 3nmoA1 HIS 383 HB2 0.08 0.22 0.60 -0.04 3.26 4.13 3nmoA1 HIS 383 HB3 0.06 -0.06 0.16 -0.04 3.20 3.32 3nmoA1 HIS 383 HD2 0.05 -0.03 0.00 -0.04 6.97 6.95 3nmoA1 HIS 383 HE1 0.06 0.00 -0.03 -0.04 7.75 7.74 3nmoA1 LEU 384 H 0.11 0.19 0.13 -0.55 8.37 8.25 3nmoA1 LEU 384 HA 0.16 0.17 0.79 -0.75 4.35 4.72 3nmoA1 LEU 384 HB2 0.11 0.02 -0.00 -0.04 1.64 1.73 3nmoA1 LEU 384 HB3 0.24 0.00 -0.12 -0.04 1.64 1.72 3nmoA1 LEU 384 HG 0.21 -0.12 -0.23 -0.04 1.64 1.47 3nmoA1 LEU 384 HD13 0.07 0.02 -0.24 -0.04 0.93 0.74 3nmoA1 LEU 384 HD23 0.16 0.03 -0.17 -0.04 0.89 0.86 3nmoA1 GLU 385 H 0.14 0.24 0.14 -0.55 8.60 8.57 3nmoA1 GLU 385 HA 0.09 0.22 0.84 -0.75 4.29 4.68 3nmoA1 GLU 385 HB2 0.06 0.09 0.04 -0.04 2.09 2.24 3nmoA1 GLU 385 HB3 0.06 -0.10 0.13 -0.04 1.99 2.04 3nmoA1 GLU 385 HG2 0.06 -0.13 0.08 -0.04 2.34 2.31 3nmoA1 GLU 385 HG3 0.06 0.12 0.13 -0.04 2.34 2.60 3nmoA1 ALA 386 H 0.09 0.29 0.09 -0.55 8.40 8.33 3nmoA1 ALA 386 HA 0.20 0.03 0.43 -0.75 4.34 4.24 3nmoA1 ALA 386 HB3 0.07 0.07 0.07 -0.04 1.41 1.58 3nmoA1 GLY 387 H 0.09 0.12 -0.18 -0.55 8.43 7.91 3nmoA1 GLY 387 HA2 0.09 0.11 0.45 -0.51 4.01 4.14 3nmoA1 GLY 387 HA3 0.06 0.21 0.31 -0.51 4.01 4.09 3nmoA1 THR 388 H 0.08 0.32 -0.35 -0.55 8.28 7.78 3nmoA1 THR 388 HA -0.02 0.11 0.53 -0.75 4.39 4.25 3nmoA1 THR 388 HB -0.11 -0.03 0.01 -0.04 4.32 4.15 3nmoA1 THR 388 HG23 -0.03 0.02 -0.05 -0.04 1.22 1.12 3nmoA1 PHE 389 H 0.22 0.31 -0.19 -0.55 8.34 8.13 3nmoA1 PHE 389 HA 0.06 0.04 0.63 -0.75 4.62 4.60 3nmoA1 PHE 389 HB2 0.04 0.13 0.11 -0.04 3.15 3.40 3nmoA1 PHE 389 HB3 0.03 0.06 0.04 -0.04 3.06 3.15 3nmoA1 PHE 389 HD2 -0.29 0.05 -0.01 -0.04 7.28 6.99 3nmoA1 PHE 389 HE2 -0.54 -0.05 -0.21 -0.04 7.38 6.54 3nmoA1 PHE 389 HZ -0.40 0.00 -0.09 -0.04 7.32 6.79 3nmoA1 ALA 390 H 0.15 0.23 -0.34 -0.55 8.40 7.90 3nmoA1 ALA 390 HA 0.11 0.04 0.41 -0.75 4.34 4.16 3nmoA1 ALA 390 HB3 0.09 0.08 0.07 -0.04 1.41 1.61 3nmoA1 ILE 391 H 0.04 0.40 -0.20 -0.55 8.25 7.94 3nmoA1 ILE 391 HA -0.01 0.06 0.41 -0.75 4.18 3.89 3nmoA1 ILE 391 HB -0.03 0.08 0.12 -0.04 1.89 2.02 3nmoA1 ILE 391 HG12 -0.01 -0.02 -0.01 -0.04 1.49 1.41 3nmoA1 ILE 391 HG13 0.01 0.04 0.01 -0.04 1.21 1.24 3nmoA1 ILE 391 HG23 -0.07 -0.01 -0.19 -0.04 0.93 0.62 3nmoA1 ILE 391 HD13 -0.01 0.00 -0.04 -0.04 0.88 0.78 3nmoA1 ALA 392 H 0.02 0.38 -0.26 -0.55 8.40 7.99 3nmoA1 ALA 392 HA -0.08 0.02 0.35 -0.75 4.34 3.88 3nmoA1 ALA 392 HB3 0.07 0.02 0.01 -0.04 1.41 1.46 3nmoA1 GLY 393 H 0.00 0.33 -0.56 -0.55 8.43 7.65 3nmoA1 GLY 393 HA2 -0.51 0.02 0.55 -0.51 4.01 3.56 3nmoA1 GLY 393 HA3 0.05 0.21 0.25 -0.51 4.01 4.01 3nmoA1 MET 394 H -0.05 0.37 -0.31 -0.55 8.47 7.93 3nmoA1 MET 394 HA -0.04 0.04 0.27 -0.75 4.52 4.03 3nmoA1 MET 394 HB2 -0.02 0.13 0.17 -0.04 2.15 2.39 3nmoA1 MET 394 HB3 -0.07 0.12 0.11 -0.04 2.03 2.15 3nmoA1 MET 394 HG2 -0.05 -0.07 -0.12 -0.04 2.63 2.35 3nmoA1 MET 394 HG3 -0.03 0.05 0.07 -0.04 2.56 2.62 3nmoA1 MET 394 HE3 0.01 -0.01 -0.07 -0.04 2.10 1.99 3nmoA1 GLY 395 H -0.16 0.28 -0.41 -0.55 8.43 7.60 3nmoA1 GLY 395 HA2 -0.18 0.10 0.69 -0.51 4.01 4.10 3nmoA1 GLY 395 HA3 -0.15 0.02 0.12 -0.51 4.01 3.50 3nmoA1 ALA 396 H -0.45 0.76 -0.36 -0.55 8.40 7.80 3nmoA1 ALA 396 HA -0.32 0.05 0.44 -0.75 4.34 3.76 3nmoA1 ALA 396 HB3 -1.14 0.10 0.08 -0.04 1.41 0.41 3nmoA1 LEU 397 H -0.28 0.32 -0.05 -0.55 8.37 7.82 3nmoA1 LEU 397 HA 0.15 0.17 0.69 -0.75 4.35 4.60 3nmoA1 LEU 397 HB2 0.24 0.07 0.10 -0.04 1.64 2.00 3nmoA1 LEU 397 HB3 -0.07 0.10 0.05 -0.04 1.64 1.68 3nmoA1 LEU 397 HG -0.08 -0.09 -0.03 -0.04 1.64 1.40 3nmoA1 LEU 397 HD13 0.14 0.01 0.00 -0.04 0.93 1.04 3nmoA1 LEU 397 HD23 -0.22 0.00 -0.01 -0.04 0.89 0.61 3nmoA1 LEU 398 H -0.20 0.21 -0.30 -0.55 8.37 7.53 3nmoA1 LEU 398 HA -0.23 -0.02 0.47 -0.75 4.35 3.81 3nmoA1 LEU 398 HB2 -0.18 0.23 0.02 -0.04 1.64 1.67 3nmoA1 LEU 398 HB3 -0.21 -0.03 -0.01 -0.04 1.64 1.34 3nmoA1 LEU 398 HG -0.33 0.09 -0.01 -0.04 1.64 1.36 3nmoA1 LEU 398 HD13 -0.30 -0.01 -0.00 -0.04 0.93 0.58 3nmoA1 LEU 398 HD23 -0.96 0.01 -0.03 -0.04 0.89 -0.13 3nmoA1 ALA 399 H -0.13 0.28 -0.41 -0.55 8.40 7.59 3nmoA1 ALA 399 HA -0.04 -0.08 0.35 -0.75 4.34 3.82 3nmoA1 ALA 399 HB3 -0.07 0.08 0.08 -0.04 1.41 1.46 3nmoA1 ALA 400 H -0.04 0.15 -0.45 -0.55 8.40 7.52 3nmoA1 ALA 400 HA -0.01 0.21 0.37 -0.75 4.34 4.16 3nmoA1 ALA 400 HB3 0.08 -0.02 0.02 -0.04 1.41 1.45 3nmoA1 SER 401 H -0.05 0.31 -0.07 -0.55 8.46 8.10 3nmoA1 SER 401 HA -0.05 0.29 0.76 -0.75 4.49 4.73 3nmoA1 SER 401 HB2 -0.05 0.09 0.12 -0.04 3.95 4.07 3nmoA1 SER 401 HB3 -0.04 -0.07 -0.07 -0.04 3.93 3.72 3nmoA1 ILE 402 H -0.12 0.17 0.12 -0.55 8.25 7.87 3nmoA1 ILE 402 HA -0.23 -0.12 0.59 -0.75 4.18 3.67 3nmoA1 ILE 402 HB -0.05 0.23 0.16 -0.04 1.89 2.19 3nmoA1 ILE 402 HG12 -0.24 0.02 0.07 -0.04 1.49 1.29 3nmoA1 ILE 402 HG13 -0.24 -0.03 0.02 -0.04 1.21 0.92 3nmoA1 ILE 402 HG23 0.23 -0.01 -0.07 -0.04 0.93 1.05 3nmoA1 ILE 402 HD13 -0.59 -0.01 -0.06 -0.04 0.88 0.18 3nmoA1 ARG 403 H -0.04 0.02 -0.59 -0.55 8.46 7.29 3nmoA1 ARG 403 HA -0.02 0.38 0.20 -0.75 4.34 4.15 3nmoA1 ARG 403 HB2 -0.01 0.08 0.19 -0.04 1.90 2.12 3nmoA1 ARG 403 HB3 -0.02 -0.01 0.13 -0.04 1.80 1.86 3nmoA1 ARG 403 HG2 -0.04 -0.08 -0.78 -0.04 1.67 0.73 3nmoA1 ARG 403 HG3 -0.04 -0.05 -0.46 -0.04 1.67 1.09 3nmoA1 ARG 403 HD2 -0.03 0.15 -0.03 -0.04 3.22 3.27 3nmoA1 ARG 403 HD3 -0.04 0.11 -0.22 -0.04 3.22 3.03 3nmoA1 ALA 404 H 0.02 0.39 -0.15 -0.55 8.40 8.11 3nmoA1 ALA 404 HA 0.08 0.25 0.53 -0.75 4.34 4.44 3nmoA1 ALA 404 HB3 0.25 -0.00 -0.05 -0.04 1.41 1.55 3nmoA1 PRO 405 HA -0.02 0.04 0.23 -0.51 4.44 4.18 3nmoA1 PRO 405 HB2 -0.00 0.02 -0.09 -0.04 2.28 2.17 3nmoA1 PRO 405 HB3 -0.02 0.12 0.05 -0.04 2.02 2.14 3nmoA1 PRO 405 HG2 0.02 -0.07 0.04 -0.04 2.03 1.97 3nmoA1 PRO 405 HG3 0.00 0.15 -0.00 -0.04 2.03 2.14 3nmoA1 PRO 405 HD2 0.03 0.25 -0.10 -0.04 3.68 3.82 3nmoA1 PRO 405 HD3 0.00 0.23 -0.13 -0.04 3.65 3.71 3nmoA1 LEU 406 H 0.04 0.22 -0.14 -0.55 8.37 7.94 3nmoA1 LEU 406 HA 0.02 0.07 0.26 -0.75 4.35 3.94 3nmoA1 LEU 406 HB2 0.05 0.02 0.02 -0.04 1.64 1.69 3nmoA1 LEU 406 HB3 0.04 0.02 -0.10 -0.04 1.64 1.55 3nmoA1 LEU 406 HG 0.02 -0.00 -0.01 -0.04 1.64 1.60 3nmoA1 LEU 406 HD13 0.02 0.01 -0.04 -0.04 0.93 0.88 3nmoA1 LEU 406 HD23 0.02 0.02 -0.04 -0.04 0.89 0.85 3nmoA1 THR 407 H 0.11 0.14 -0.35 -0.55 8.28 7.63 3nmoA1 THR 407 HA 0.10 0.03 0.40 -0.75 4.39 4.17 3nmoA1 THR 407 HB 0.24 0.13 0.03 -0.04 4.32 4.68 3nmoA1 THR 407 HG23 0.19 0.01 -0.12 -0.04 1.22 1.26 3nmoA1 GLY 408 H 0.06 0.46 -0.13 -0.55 8.43 8.26 3nmoA1 GLY 408 HA2 -0.04 -0.02 0.35 -0.51 4.01 3.79 3nmoA1 GLY 408 HA3 -0.06 0.14 0.30 -0.51 4.01 3.88 3nmoA1 ILE 409 H -0.03 0.65 -0.07 -0.55 8.25 8.25 3nmoA1 ILE 409 HA -0.06 -0.01 0.36 -0.75 4.18 3.72 3nmoA1 ILE 409 HB -0.00 0.05 0.09 -0.04 1.89 1.99 3nmoA1 ILE 409 HG12 -0.03 -0.03 -0.19 -0.04 1.49 1.20 3nmoA1 ILE 409 HG13 -0.05 -0.00 -0.01 -0.04 1.21 1.10 3nmoA1 ILE 409 HG23 0.01 -0.01 -0.19 -0.04 0.93 0.69 3nmoA1 ILE 409 HD13 -0.00 -0.02 -0.17 -0.04 0.88 0.64 3nmoA1 ILE 410 H -0.00 0.70 -0.04 -0.55 8.25 8.36 3nmoA1 ILE 410 HA -0.03 -0.01 0.35 -0.75 4.18 3.74 3nmoA1 ILE 410 HB 0.02 0.06 0.02 -0.04 1.89 1.94 3nmoA1 ILE 410 HG12 0.01 0.20 0.08 -0.04 1.49 1.73 3nmoA1 ILE 410 HG13 0.01 -0.04 -0.06 -0.04 1.21 1.08 3nmoA1 ILE 410 HG23 0.02 -0.03 -0.11 -0.04 0.93 0.77 3nmoA1 ILE 410 HD13 -0.00 -0.01 -0.06 -0.04 0.88 0.77 3nmoA1 LEU 411 H -0.02 0.87 -0.18 -0.55 8.37 8.49 3nmoA1 LEU 411 HA -0.05 -0.03 0.50 -0.75 4.35 4.01 3nmoA1 LEU 411 HB2 -0.04 -0.05 0.01 -0.04 1.64 1.53 3nmoA1 LEU 411 HB3 -0.07 0.14 0.16 -0.04 1.64 1.83 3nmoA1 LEU 411 HG -0.24 0.02 -0.24 -0.04 1.64 1.14 3nmoA1 LEU 411 HD13 -0.21 -0.01 -0.00 -0.04 0.93 0.66 3nmoA1 LEU 411 HD23 -0.32 -0.02 -0.10 -0.04 0.89 0.40 3nmoA1 VAL 412 H -0.08 0.83 0.06 -0.55 8.24 8.50 3nmoA1 VAL 412 HA -0.08 -0.00 0.36 -0.75 4.13 3.65 3nmoA1 VAL 412 HB -0.09 0.11 0.09 -0.04 2.12 2.19 3nmoA1 VAL 412 HG13 -0.07 0.03 -0.09 -0.04 0.97 0.79 3nmoA1 VAL 412 HG23 -0.10 0.04 -0.07 -0.04 0.95 0.79 3nmoA1 LEU 413 H -0.12 0.66 -0.22 -0.55 8.37 8.14 3nmoA1 LEU 413 HA -0.31 -0.03 0.25 -0.75 4.35 3.51 3nmoA1 LEU 413 HB2 -0.16 0.25 0.07 -0.04 1.64 1.76 3nmoA1 LEU 413 HB3 -0.32 0.04 -0.05 -0.04 1.64 1.27 3nmoA1 LEU 413 HG -0.94 -0.03 -0.12 -0.04 1.64 0.51 3nmoA1 LEU 413 HD13 -0.16 -0.02 -0.18 -0.04 0.93 0.53 3nmoA1 LEU 413 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.74 3nmoA1 GLU 414 H -0.10 0.51 -0.24 -0.55 8.60 8.22 3nmoA1 GLU 414 HA 0.02 0.02 0.50 -0.75 4.29 4.08 3nmoA1 GLU 414 HB2 -0.02 0.12 0.24 -0.04 2.09 2.38 3nmoA1 GLU 414 HB3 0.00 0.06 0.04 -0.04 1.99 2.05 3nmoA1 GLU 414 HG2 0.12 0.00 0.05 -0.04 2.34 2.47 3nmoA1 GLU 414 HG3 0.06 0.06 0.04 -0.04 2.34 2.46 3nmoA1 MET 415 H -0.06 0.52 -0.07 -0.55 8.47 8.32 3nmoA1 MET 415 HA -0.00 0.15 0.62 -0.75 4.52 4.54 3nmoA1 MET 415 HB2 -0.03 0.05 0.09 -0.04 2.15 2.22 3nmoA1 MET 415 HB3 0.03 -0.07 -0.05 -0.04 2.03 1.90 3nmoA1 MET 415 HG2 0.03 0.08 0.04 -0.04 2.63 2.74 3nmoA1 MET 415 HG3 -0.01 0.01 0.00 -0.04 2.56 2.52 3nmoA1 MET 415 HE3 -0.08 -0.02 -0.11 -0.04 2.10 1.85 3nmoA1 THR 416 H -0.06 0.47 -0.07 -0.55 8.28 8.07 3nmoA1 THR 416 HA 0.01 0.16 0.67 -0.75 4.39 4.48 3nmoA1 THR 416 HB -0.02 -0.05 0.05 -0.04 4.32 4.26 3nmoA1 THR 416 HG23 -0.01 -0.01 -0.02 -0.04 1.22 1.14 3nmoA1 ASP 417 H -0.07 0.30 -0.23 -0.55 8.40 7.85 3nmoA1 ASP 417 HA 0.05 0.14 0.33 -0.75 4.63 4.39 3nmoA1 ASP 417 HB2 0.05 0.07 -0.40 -0.04 2.71 2.38 3nmoA1 ASP 417 HB3 0.07 0.01 0.13 -0.04 2.70 2.87 3nmoA1 ASN 418 H -0.07 0.09 -0.62 -0.55 8.53 7.38 3nmoA1 ASN 418 HA 0.03 0.09 0.52 -0.75 4.76 4.64 3nmoA1 ASN 418 HB2 -0.06 0.01 0.07 -0.04 2.88 2.86 3nmoA1 ASN 418 HB3 -0.04 -0.11 0.10 -0.04 2.79 2.70 3nmoA1 ASN 418 HD21 0.01 0.25 -0.04 -0.04 7.03 7.22 3nmoA1 ASN 418 HD22 -0.01 0.13 -0.16 -0.04 7.74 7.66 3nmoA1 TYR 419 H 0.22 0.52 0.24 -0.55 8.29 8.72 3nmoA1 TYR 419 HA 0.09 0.07 0.28 -0.75 4.56 4.24 3nmoA1 TYR 419 HB2 0.05 0.08 0.13 -0.04 3.06 3.27 3nmoA1 TYR 419 HB3 0.10 -0.03 0.06 -0.04 2.98 3.06 3nmoA1 TYR 419 HD2 0.02 0.09 0.02 -0.04 7.15 7.25 3nmoA1 TYR 419 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.77 3nmoA1 GLN 420 H 0.09 0.13 -0.35 -0.55 8.47 7.79 3nmoA1 GLN 420 HA 0.07 0.11 0.51 -0.75 4.36 4.30 3nmoA1 GLN 420 HB2 -0.02 -0.01 0.10 -0.04 2.15 2.17 3nmoA1 GLN 420 HB3 0.04 0.02 0.06 -0.04 2.02 2.10 3nmoA1 GLN 420 HG2 -0.08 -0.01 -0.42 -0.04 2.40 1.85 3nmoA1 GLN 420 HG3 -0.04 0.03 -0.17 -0.04 2.39 2.17 3nmoA1 GLN 420 HE21 -0.03 -0.07 -0.05 -0.04 6.97 6.78 3nmoA1 GLN 420 HE22 -0.06 0.11 -0.19 -0.04 7.69 7.51 3nmoA1 LEU 421 H -0.04 0.40 -0.30 -0.55 8.37 7.89 3nmoA1 LEU 421 HA -0.26 0.12 0.62 -0.75 4.35 4.08 3nmoA1 LEU 421 HB2 -0.11 0.20 0.05 -0.04 1.64 1.75 3nmoA1 LEU 421 HB3 -0.21 -0.08 0.11 -0.04 1.64 1.43 3nmoA1 LEU 421 HG -0.11 -0.01 -0.11 -0.04 1.64 1.38 3nmoA1 LEU 421 HD13 -0.09 0.01 -0.01 -0.04 0.93 0.80 3nmoA1 LEU 421 HD23 -0.24 0.01 -0.04 -0.04 0.89 0.58 3nmoA1 TRP 422 H 0.04 0.33 -0.51 -0.55 7.97 7.28 3nmoA1 TRP 422 HA -0.11 0.03 0.14 -0.75 4.62 3.92 3nmoA1 TRP 422 HB2 -0.03 -0.04 0.03 -0.04 3.23 3.15 3nmoA1 TRP 422 HB3 -0.01 0.11 0.07 -0.04 3.23 3.35 3nmoA1 TRP 422 HD1 0.04 0.36 0.13 -0.04 7.22 7.70 3nmoA1 TRP 422 HE1 -0.00 -0.00 0.01 -0.04 10.20 10.17 3nmoA1 TRP 422 HE3 -0.04 -0.06 -0.44 -0.04 7.59 7.01 3nmoA1 TRP 422 HZ2 -0.01 0.01 -0.01 -0.04 7.44 7.38 3nmoA1 TRP 422 HZ3 -0.03 -0.01 -0.06 -0.04 7.13 6.99 3nmoA1 TRP 422 HH2 -0.02 0.01 -0.03 -0.04 7.19 7.12 3nmoA1 LEU 423 H -0.91 0.18 -0.25 -0.55 8.37 6.84 3nmoA1 LEU 423 HA -0.22 0.09 0.61 -0.75 4.35 4.07 3nmoA1 LEU 423 HB2 -1.72 0.01 0.05 -0.04 1.64 -0.06 3nmoA1 LEU 423 HB3 -0.77 0.07 0.09 -0.04 1.64 0.99 3nmoA1 LEU 423 HG -0.30 -0.01 -0.17 -0.04 1.64 1.12 3nmoA1 LEU 423 HD13 -0.10 -0.01 0.02 -0.04 0.93 0.80 3nmoA1 LEU 423 HD23 -0.33 0.01 -0.01 -0.04 0.89 0.53 3nmoA1 PRO 424 HA -0.45 0.06 0.51 -0.51 4.44 4.06 3nmoA1 PRO 424 HB2 -1.18 0.08 -0.03 -0.04 2.28 1.11 3nmoA1 PRO 424 HB3 -1.88 0.01 0.05 -0.04 2.02 0.16 3nmoA1 PRO 424 HG2 -0.55 0.06 0.11 -0.04 2.03 1.61 3nmoA1 PRO 424 HG3 -0.58 0.04 0.06 -0.04 2.03 1.51 3nmoA1 PRO 424 HD2 -0.47 -0.00 -0.22 -0.04 3.68 2.95 3nmoA1 PRO 424 HD3 -0.49 0.12 0.09 -0.04 3.65 3.33 3nmoA1 MET 425 H -0.27 0.55 -0.25 -0.55 8.47 7.95 3nmoA1 MET 425 HA -0.13 0.05 0.41 -0.75 4.52 4.09 3nmoA1 MET 425 HB2 -0.05 0.09 -0.02 -0.04 2.15 2.13 3nmoA1 MET 425 HB3 -0.07 -0.05 -0.06 -0.04 2.03 1.81 3nmoA1 MET 425 HG2 -0.12 -0.03 -0.13 -0.04 2.63 2.31 3nmoA1 MET 425 HG3 -0.21 0.01 -0.04 -0.04 2.56 2.28 3nmoA1 MET 425 HE3 -0.09 -0.01 -0.17 -0.04 2.10 1.79 3nmoA1 ILE 426 H -0.01 0.42 -0.19 -0.55 8.25 7.92 3nmoA1 ILE 426 HA 0.02 0.00 0.48 -0.75 4.18 3.93 3nmoA1 ILE 426 HB 0.14 0.12 0.21 -0.04 1.89 2.32 3nmoA1 ILE 426 HG12 0.08 -0.07 0.01 -0.04 1.49 1.47 3nmoA1 ILE 426 HG13 0.13 0.01 0.02 -0.04 1.21 1.32 3nmoA1 ILE 426 HG23 0.08 -0.01 -0.14 -0.04 0.93 0.82 3nmoA1 ILE 426 HD13 0.28 -0.00 -0.03 -0.04 0.88 1.09 3nmoA1 ILE 427 H -0.05 0.50 -0.15 -0.55 8.25 8.00 3nmoA1 ILE 427 HA 0.02 0.00 0.43 -0.75 4.18 3.87 3nmoA1 ILE 427 HB -0.05 0.13 0.13 -0.04 1.89 2.07 3nmoA1 ILE 427 HG12 0.01 -0.04 0.01 -0.04 1.49 1.43 3nmoA1 ILE 427 HG13 -0.03 0.02 0.06 -0.04 1.21 1.22 3nmoA1 ILE 427 HG23 0.05 0.02 -0.21 -0.04 0.93 0.75 3nmoA1 ILE 427 HD13 -0.07 -0.01 -0.07 -0.04 0.88 0.69 3nmoA1 THR 428 H -0.03 0.47 -0.22 -0.55 8.28 7.95 3nmoA1 THR 428 HA 0.01 0.15 0.50 -0.75 4.39 4.29 3nmoA1 THR 428 HB -0.07 0.11 0.13 -0.04 4.32 4.44 3nmoA1 THR 428 HG23 -0.11 -0.02 -0.13 -0.04 1.22 0.92 3nmoA1 GLY 429 H -0.04 0.47 -0.20 -0.55 8.43 8.11 3nmoA1 GLY 429 HA2 -0.07 0.01 0.41 -0.51 4.01 3.85 3nmoA1 GLY 429 HA3 -0.04 0.04 0.28 -0.51 4.01 3.78 3nmoA1 LEU 430 H 0.00 0.72 -0.03 -0.55 8.37 8.52 3nmoA1 LEU 430 HA 0.01 -0.00 0.45 -0.75 4.35 4.06 3nmoA1 LEU 430 HB2 0.03 0.06 0.11 -0.04 1.64 1.80 3nmoA1 LEU 430 HB3 0.03 0.05 0.13 -0.04 1.64 1.81 3nmoA1 LEU 430 HG 0.04 -0.00 -0.10 -0.04 1.64 1.54 3nmoA1 LEU 430 HD13 0.03 -0.01 0.02 -0.04 0.93 0.92 3nmoA1 LEU 430 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 3nmoA1 GLY 431 H 0.02 0.55 -0.14 -0.55 8.43 8.32 3nmoA1 GLY 431 HA2 0.05 -0.01 0.40 -0.51 4.01 3.95 3nmoA1 GLY 431 HA3 0.04 0.09 0.25 -0.51 4.01 3.87 3nmoA1 ALA 432 H 0.01 0.43 -0.24 -0.55 8.40 8.05 3nmoA1 ALA 432 HA 0.06 0.10 0.46 -0.75 4.34 4.21 3nmoA1 ALA 432 HB3 0.01 -0.00 0.06 -0.04 1.41 1.44 3nmoA1 THR 433 H -0.00 0.51 -0.13 -0.55 8.28 8.12 3nmoA1 THR 433 HA -0.02 0.15 0.40 -0.75 4.39 4.16 3nmoA1 THR 433 HB -0.04 -0.02 -0.00 -0.04 4.32 4.22 3nmoA1 THR 433 HG23 -0.02 0.01 0.04 -0.04 1.22 1.20 3nmoA1 LEU 434 H 0.01 0.53 -0.04 -0.55 8.37 8.32 3nmoA1 LEU 434 HA -0.13 0.04 0.54 -0.75 4.35 4.04 3nmoA1 LEU 434 HB2 0.08 0.07 0.11 -0.04 1.64 1.87 3nmoA1 LEU 434 HB3 0.18 -0.03 0.04 -0.04 1.64 1.78 3nmoA1 LEU 434 HG 0.02 0.09 0.10 -0.04 1.64 1.80 3nmoA1 LEU 434 HD13 0.08 -0.02 -0.07 -0.04 0.93 0.87 3nmoA1 LEU 434 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 3nmoA1 LEU 435 H 0.05 0.47 -0.16 -0.55 8.37 8.19 3nmoA1 LEU 435 HA 0.12 0.03 0.52 -0.75 4.35 4.27 3nmoA1 LEU 435 HB2 0.06 0.25 0.18 -0.04 1.64 2.08 3nmoA1 LEU 435 HB3 0.06 0.03 -0.21 -0.04 1.64 1.48 3nmoA1 LEU 435 HG 0.07 -0.07 0.07 -0.04 1.64 1.66 3nmoA1 LEU 435 HD13 0.07 -0.00 -0.04 -0.04 0.93 0.92 3nmoA1 LEU 435 HD23 0.10 -0.01 -0.05 -0.04 0.89 0.90 3nmoA1 ALA 436 H 0.00 0.26 -0.24 -0.55 8.40 7.87 3nmoA1 ALA 436 HA -0.01 0.24 0.61 -0.75 4.34 4.43 3nmoA1 ALA 436 HB3 -0.02 -0.01 0.20 -0.04 1.41 1.54 3nmoA1 GLN 437 H -0.11 0.49 -0.13 -0.55 8.47 8.17 3nmoA1 GLN 437 HA -0.12 0.15 0.63 -0.75 4.36 4.27 3nmoA1 GLN 437 HB2 -0.23 0.07 0.18 -0.04 2.15 2.13 3nmoA1 GLN 437 HB3 -0.56 0.00 0.22 -0.04 2.02 1.64 3nmoA1 GLN 437 HG2 -0.41 -0.03 -0.10 -0.04 2.40 1.82 3nmoA1 GLN 437 HG3 -0.19 0.03 0.09 -0.04 2.39 2.28 3nmoA1 GLN 437 HE21 -0.13 -0.05 0.01 -0.04 6.97 6.76 3nmoA1 GLN 437 HE22 -0.13 0.02 0.02 -0.04 7.69 7.56 3nmoA1 PHE 438 H -0.12 0.61 -0.01 -0.55 8.34 8.26 3nmoA1 PHE 438 HA 0.00 0.04 0.44 -0.75 4.62 4.35 3nmoA1 PHE 438 HB2 0.01 0.12 0.15 -0.04 3.15 3.39 3nmoA1 PHE 438 HB3 0.01 -0.06 0.21 -0.04 3.06 3.18 3nmoA1 PHE 438 HD2 0.01 0.04 0.02 -0.04 7.28 7.30 3nmoA1 PHE 438 HE2 0.01 -0.04 0.01 -0.04 7.38 7.32 3nmoA1 PHE 438 HZ 0.01 -0.04 0.01 -0.04 7.32 7.25 3nmoA1 THR 439 H 0.04 0.19 -0.91 -0.55 8.28 7.05 3nmoA1 THR 439 HA 0.06 0.10 0.54 -0.75 4.39 4.33 3nmoA1 THR 439 HB 0.01 -0.10 0.21 -0.04 4.32 4.39 3nmoA1 THR 439 HG23 0.05 -0.03 -0.00 -0.04 1.22 1.20 3nmoA1 GLY 440 H 0.01 0.62 0.07 -0.55 8.43 8.59 3nmoA1 GLY 440 HA2 -0.00 0.05 0.40 -0.51 4.01 3.95 3nmoA1 GLY 440 HA3 0.01 -0.06 0.29 -0.51 4.01 3.74 3nmoA1 GLY 441 H -0.03 0.44 0.07 -0.55 8.43 8.36 3nmoA1 GLY 441 HA2 -0.04 0.06 0.82 -0.51 4.01 4.34 3nmoA1 GLY 441 HA3 -0.05 0.01 0.37 -0.51 4.01 3.83 3nmoA1 LYS 442 H -0.04 0.14 0.15 -0.55 8.42 8.12 3nmoA1 LYS 442 HA -0.03 0.21 0.71 -0.75 4.32 4.46 3nmoA1 LYS 442 HB2 -0.02 -0.04 -0.04 -0.04 1.87 1.73 3nmoA1 LYS 442 HB3 -0.01 -0.01 0.01 -0.04 1.79 1.73 3nmoA1 LYS 442 HG2 -0.02 -0.02 0.07 -0.04 1.46 1.44 3nmoA1 LYS 442 HG3 -0.03 0.21 -0.17 -0.04 1.46 1.43 3nmoA1 LYS 442 HD2 -0.01 0.01 -0.09 -0.04 1.69 1.55 3nmoA1 LYS 442 HD3 -0.01 -0.05 -0.04 -0.04 1.68 1.54 3nmoA1 LYS 442 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.88 3nmoA1 LYS 442 HE3 -0.02 0.06 -0.03 -0.04 2.99 2.95 3nmoA1 PRO 443 HA -0.04 0.20 0.26 -0.51 4.44 4.36 3nmoA1 PRO 443 HB2 0.02 -0.26 0.14 -0.04 2.28 2.14 3nmoA1 PRO 443 HB3 0.02 0.21 0.16 -0.04 2.02 2.38 3nmoA1 PRO 443 HG2 -0.00 0.03 0.12 -0.04 2.03 2.14 3nmoA1 PRO 443 HG3 -0.01 0.16 0.13 -0.04 2.03 2.27 3nmoA1 PRO 443 HD2 -0.01 0.06 0.20 -0.04 3.68 3.89 3nmoA1 PRO 443 HD3 -0.03 0.20 0.14 -0.04 3.65 3.92 3nmoA1 LEU 444 H -0.12 0.46 0.37 -0.55 8.37 8.53 3nmoA1 LEU 444 HA -0.04 0.13 0.36 -0.75 4.35 4.05 3nmoA1 LEU 444 HB2 -0.11 0.14 0.05 -0.04 1.64 1.68 3nmoA1 LEU 444 HB3 -0.32 -0.13 0.02 -0.04 1.64 1.17 3nmoA1 LEU 444 HG -0.02 -0.07 -0.19 -0.04 1.64 1.32 3nmoA1 LEU 444 HD13 -0.00 0.01 0.05 -0.04 0.93 0.94 3nmoA1 LEU 444 HD23 -0.13 -0.01 -0.07 -0.04 0.89 0.62 3nmoA1 TYR 445 H -0.11 0.16 -0.10 -0.55 8.29 7.69 3nmoA1 TYR 445 HA 0.09 0.04 0.46 -0.75 4.56 4.40 3nmoA1 TYR 445 HB2 0.07 0.12 0.01 -0.04 3.06 3.22 3nmoA1 TYR 445 HB3 0.07 0.01 -0.08 -0.04 2.98 2.94 3nmoA1 TYR 445 HD2 0.20 0.09 -0.05 -0.04 7.15 7.35 3nmoA1 TYR 445 HE2 0.36 -0.02 -0.02 -0.04 6.85 7.14 3nmoA1 SER 446 H 0.10 0.15 -0.29 -0.55 8.46 7.88 3nmoA1 SER 446 HA 0.06 0.07 0.52 -0.75 4.49 4.38 3nmoA1 SER 446 HB2 0.03 0.10 0.11 -0.04 3.95 4.15 3nmoA1 SER 446 HB3 0.02 0.02 -0.06 -0.04 3.93 3.87 3nmoA1 ALA 447 H 0.04 0.60 -0.14 -0.55 8.40 8.35 3nmoA1 ALA 447 HA 0.02 0.04 0.42 -0.75 4.34 4.07 3nmoA1 ALA 447 HB3 0.01 0.03 0.02 -0.04 1.41 1.43 3nmoA1 ILE 448 H 0.09 0.48 -0.17 -0.55 8.25 8.09 3nmoA1 ILE 448 HA 0.06 0.08 0.51 -0.75 4.18 4.07 3nmoA1 ILE 448 HB 0.18 0.03 0.14 -0.04 1.89 2.20 3nmoA1 ILE 448 HG12 0.14 0.02 0.02 -0.04 1.49 1.62 3nmoA1 ILE 448 HG13 0.12 0.15 0.09 -0.04 1.21 1.53 3nmoA1 ILE 448 HG23 0.10 -0.02 -0.08 -0.04 0.93 0.89 3nmoA1 ILE 448 HD13 0.33 -0.06 -0.06 -0.04 0.88 1.04 3nmoA1 LEU 449 H 0.07 0.39 -0.24 -0.55 8.37 8.05 3nmoA1 LEU 449 HA 0.03 0.02 0.46 -0.75 4.35 4.10 3nmoA1 LEU 449 HB2 0.04 -0.02 0.14 -0.04 1.64 1.76 3nmoA1 LEU 449 HB3 0.04 0.10 0.22 -0.04 1.64 1.95 3nmoA1 LEU 449 HG 0.01 0.01 -0.22 -0.04 1.64 1.40 3nmoA1 LEU 449 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 3nmoA1 LEU 449 HD23 -0.01 -0.00 -0.10 -0.04 0.89 0.74 3nmoA1 ALA 450 H 0.03 0.73 0.03 -0.55 8.40 8.64 3nmoA1 ALA 450 HA 0.01 0.01 0.43 -0.75 4.34 4.04 3nmoA1 ALA 450 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 3nmoA1 ARG 451 H 0.02 0.37 -0.48 -0.55 8.46 7.82 3nmoA1 ARG 451 HA 0.01 0.04 0.53 -0.75 4.34 4.17 3nmoA1 ARG 451 HB2 0.02 0.16 0.15 -0.04 1.90 2.19 3nmoA1 ARG 451 HB3 0.01 -0.04 -0.06 -0.04 1.80 1.67 3nmoA1 ARG 451 HG2 0.00 -0.05 0.04 -0.04 1.67 1.61 3nmoA1 ARG 451 HG3 0.01 0.10 0.05 -0.04 1.67 1.80 3nmoA1 ARG 451 HD2 0.02 -0.02 -0.04 -0.04 3.22 3.14 3nmoA1 ARG 451 HD3 0.01 -0.00 0.01 -0.04 3.22 3.19 3nmoA1 THR 452 H 0.02 0.37 -0.18 -0.55 8.28 7.93 3nmoA1 THR 452 HA 0.00 0.04 0.55 -0.75 4.39 4.23 3nmoA1 THR 452 HB 0.01 0.12 0.21 -0.04 4.32 4.62 3nmoA1 THR 452 HG23 -0.00 -0.02 -0.08 -0.04 1.22 1.07 3nmoA1 LEU 453 H 0.01 0.68 0.03 -0.55 8.37 8.53 3nmoA1 LEU 453 HA 0.00 0.04 0.43 -0.75 4.35 4.07 3nmoA1 LEU 453 HB2 0.00 0.06 0.06 -0.04 1.64 1.72 3nmoA1 LEU 453 HB3 0.00 -0.02 0.03 -0.04 1.64 1.61 3nmoA1 LEU 453 HG 0.00 0.16 -0.04 -0.04 1.64 1.72 3nmoA1 LEU 453 HD13 -0.00 -0.01 -0.05 -0.04 0.93 0.82 3nmoA1 LEU 453 HD23 -0.00 -0.02 -0.08 -0.04 0.89 0.75 3nmoA1 ALA 454 H 0.01 0.36 -0.44 -0.55 8.40 7.78 3nmoA1 ALA 454 HA 0.00 0.03 0.44 -0.75 4.34 4.07 3nmoA1 ALA 454 HB3 0.00 0.05 0.09 -0.04 1.41 1.51 3nmoA1 LYS 455 H 0.00 0.44 -0.17 -0.55 8.42 8.13 3nmoA1 LYS 455 HA 0.00 0.04 0.48 -0.75 4.32 4.09 3nmoA1 LYS 455 HB2 0.00 0.12 0.15 -0.04 1.87 2.10 3nmoA1 LYS 455 HB3 0.00 -0.05 0.01 -0.04 1.79 1.72 3nmoA1 LYS 455 HG2 -0.01 -0.05 0.03 -0.04 1.46 1.39 3nmoA1 LYS 455 HG3 -0.01 0.25 0.12 -0.04 1.46 1.79 3nmoA1 LYS 455 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.64 3nmoA1 LYS 455 HD3 -0.01 -0.04 -0.00 -0.04 1.68 1.59 3nmoA1 LYS 455 HE2 -0.05 -0.03 -0.02 -0.04 2.99 2.86 3nmoA1 LYS 455 HE3 -0.04 0.02 -0.04 -0.04 2.99 2.89 3nmoA1 GLN 456 H 0.00 0.47 -0.19 -0.55 8.47 8.20 3nmoA1 GLN 456 HA 0.01 0.03 0.45 -0.75 4.36 4.09 3nmoA1 GLN 456 HB2 0.00 0.10 0.12 -0.04 2.15 2.33 3nmoA1 GLN 456 HB3 0.00 0.10 0.05 -0.04 2.02 2.14 3nmoA1 GLN 456 HG2 0.00 -0.02 0.01 -0.04 2.40 2.35 3nmoA1 GLN 456 HG3 0.00 -0.05 0.06 -0.04 2.39 2.37 3nmoA1 GLN 456 HE21 0.00 0.04 0.04 -0.04 6.97 7.00 3nmoA1 GLN 456 HE22 0.00 -0.06 0.01 -0.04 7.69 7.61 3nmoA1 GLU 457 H 0.00 0.43 -0.40 -0.55 8.60 8.09 3nmoA1 GLU 457 HA 0.01 0.06 0.73 -0.75 4.29 4.33 3nmoA1 GLU 457 HB2 0.00 0.16 0.15 -0.04 2.09 2.37 3nmoA1 GLU 457 HB3 0.01 -0.08 0.20 -0.04 1.99 2.07 3nmoA1 GLU 457 HG2 0.00 0.01 -0.08 -0.04 2.34 2.23 3nmoA1 GLU 457 HG3 0.00 -0.03 0.00 -0.04 2.34 2.28 3nmoA1 ALA 458 H 0.01 0.33 -0.57 -0.55 8.40 7.62 3nmoA1 ALA 458 HA 0.01 0.12 0.84 -0.75 4.34 4.56 3nmoA1 ALA 458 HB3 0.01 0.05 0.12 -0.04 1.41 1.54 3nmoA1 GLU 459 H 0.01 0.20 -0.21 -0.55 8.60 8.06 3nmoA1 GLU 459 HA 0.01 0.19 0.81 -0.75 4.29 4.55 3nmoA1 GLU 459 HB2 0.01 -0.05 0.20 -0.04 2.09 2.21 3nmoA1 GLU 459 HB3 0.01 0.00 0.04 -0.04 1.99 2.01 3nmoA1 GLU 459 HG2 0.01 0.13 0.10 -0.04 2.34 2.54 3nmoA1 GLU 459 HG3 0.01 -0.03 0.09 -0.04 2.34 2.37 3nmoA1 GLN 460 H 0.01 0.15 -0.57 -0.55 8.47 7.51 3nmoA1 GLN 460 HA 0.01 0.11 0.26 -0.75 4.36 3.98 3nmoA1 GLN 460 HB2 0.01 0.05 -0.09 -0.04 2.15 2.07 3nmoA1 GLN 460 HB3 0.01 -0.03 0.04 -0.04 2.02 1.99 3nmoA1 GLN 460 HG2 0.01 -0.08 0.05 -0.04 2.40 2.33 3nmoA1 GLN 460 HG3 0.01 0.23 0.22 -0.04 2.39 2.80 3nmoA1 GLN 460 HE21 0.01 -0.04 0.01 -0.04 6.97 6.91 3nmoA1 GLN 460 HE22 0.01 -0.00 0.04 -0.04 7.69 7.69