============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. TYR 6 0.840 22.108 23.819 19.690 -99.200 -91.000 PHE 10 1.000 18.805 22.855 15.218 -99.200 -91.000 PHE 36 1.000 19.093 34.913 19.556 -99.200 -91.000 TRP 47 1.040 -2.515 44.623 4.340 -99.200 -91.000 TRP6 47 1.020 -2.925 43.232 2.470 -99.200 -91.000 TRP 57 1.040 2.079 50.453 0.689 -99.200 -91.000 TRP6 57 1.020 2.680 48.162 0.844 -99.200 -91.000 TRP 59 1.040 7.806 51.107 2.471 -99.200 -91.000 TRP6 59 1.020 7.552 48.755 2.397 -99.200 -91.000 PHE 65 1.000 13.796 41.991 10.725 -99.200 -91.000 PHE 68 1.000 19.871 44.308 14.713 -99.200 -91.000 HIS 72 0.900 24.526 43.752 13.983 -99.200 -91.000 HIS 75 0.900 17.464 32.682 7.455 -99.200 -91.000 HIS 79 0.900 5.269 36.401 11.363 -99.200 -91.000 TRP 83 1.040 -1.890 35.556 10.838 -99.200 -91.000 TRP6 83 1.020 -0.868 36.948 12.450 -99.200 -91.000 HIS 84 0.900 -6.321 34.479 11.327 -99.200 -91.000 HIS 88 0.900 -5.453 48.535 8.984 -99.200 -91.000 PHE 92 1.000 -9.348 40.541 4.536 -99.200 -91.000 TYR 99 0.840 -16.696 38.711 3.814 -99.200 -91.000 HIS 112 0.900 0.656 43.544 1.925 -99.200 -91.000 TYR 120 0.840 11.955 45.085 3.047 -99.200 -91.000 TRP 127 1.040 8.953 37.280 2.090 -99.200 -91.000 TRP6 127 1.020 7.827 38.774 3.539 -99.200 -91.000 HIS 144 0.900 -13.228 38.973 7.705 -99.200 -91.000 TRP 145 1.040 -6.340 36.926 4.103 -99.200 -91.000 TRP6 145 1.020 -5.840 38.189 2.156 -99.200 -91.000 TYR 146 0.840 -11.665 28.384 3.209 -99.200 -91.000 PHE 153 1.000 -6.141 31.951 2.614 -99.200 -91.000 TYR 155 0.840 -1.914 27.237 -7.031 -99.200 -91.000 PHE 158 1.000 2.929 29.228 0.426 -99.200 -91.000 HIS 169 0.900 13.053 27.329 2.742 -99.200 -91.000 TYR 172 0.840 0.253 26.694 6.619 -99.200 -91.000 TYR 175 0.840 -2.616 28.635 16.636 -99.200 -91.000 HIS 201 0.900 10.715 27.213 -2.118 -99.200 -91.000 HIS 208 0.900 3.965 30.981 19.983 -99.200 -91.000 PHE 226 1.000 3.485 19.374 9.482 -99.200 -91.000 HIS 234 0.900 12.599 26.906 7.993 -99.200 -91.000 PHE 235 1.000 10.174 22.494 15.756 -99.200 -91.000 TRP 247 1.040 -3.893 28.194 26.381 -99.200 -91.000 TRP6 247 1.020 -4.896 29.852 25.017 -99.200 -91.000 PHE 258 1.000 -9.217 33.783 26.840 -99.200 -91.000 TYR 260 0.840 -3.441 40.212 36.875 -99.200 -91.000 TYR 267 0.840 5.623 30.954 39.179 -99.200 -91.000 TYR 283 0.840 13.173 26.872 26.089 -99.200 -91.000 PHE 287 1.000 16.738 24.265 21.105 -99.200 -91.000 PHE 290 1.000 13.483 21.850 18.339 -99.200 -91.000 HIS 293 0.900 13.640 13.318 14.210 -99.200 -91.000 PHE 302 1.000 15.096 29.876 21.455 -99.200 -91.000 TRP 303 1.040 6.851 35.738 18.532 -99.200 -91.000 TRP6 303 1.020 7.414 35.785 16.215 -99.200 -91.000 TRP 311 1.040 3.822 35.672 22.226 -99.200 -91.000 TRP6 311 1.020 1.706 34.990 21.447 -99.200 -91.000 PHE 315 1.000 -2.433 34.694 23.207 -99.200 -91.000 TYR 323 0.840 9.466 34.907 35.459 -99.200 -91.000 PHE 327 1.000 20.155 35.055 26.136 -99.200 -91.000 TYR 337 0.840 23.138 30.817 26.740 -99.200 -91.000 PHE 338 1.000 24.793 29.495 31.459 -99.200 -91.000 HIS 348 0.900 29.781 11.375 24.533 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uqzA1 GLY 26 HA2 0.09 -0.08 0.15 -0.51 4.01 3.66 1uqzA1 GLY 26 HA3 0.03 0.09 0.13 -0.51 4.01 3.75 1uqzA1 LEU 27 H 0.00 0.09 0.16 -0.55 8.37 8.09 1uqzA1 LEU 27 HA 0.03 0.02 0.33 -0.75 4.35 3.97 1uqzA1 LEU 27 HB2 -0.09 0.18 0.22 -0.04 1.64 1.91 1uqzA1 LEU 27 HB3 0.02 0.02 0.03 -0.04 1.64 1.67 1uqzA1 LEU 27 HG -0.12 -0.06 0.09 -0.04 1.64 1.51 1uqzA1 LEU 27 HD13 -0.09 -0.01 0.02 -0.04 0.93 0.81 1uqzA1 LEU 27 HD23 -0.34 0.01 -0.01 -0.04 0.89 0.51 1uqzA1 LYS 28 H -0.01 0.37 0.02 -0.55 8.42 8.25 1uqzA1 LYS 28 HA 0.14 -0.00 0.38 -0.75 4.32 4.08 1uqzA1 LYS 28 HB2 0.08 -0.03 -0.02 -0.04 1.87 1.86 1uqzA1 LYS 28 HB3 0.08 -0.02 0.01 -0.04 1.79 1.83 1uqzA1 LYS 28 HG2 0.00 -0.02 -0.72 -0.04 1.46 0.68 1uqzA1 LYS 28 HG3 0.01 -0.10 -0.12 -0.04 1.46 1.22 1uqzA1 LYS 28 HD2 0.03 -0.07 -0.25 -0.04 1.69 1.36 1uqzA1 LYS 28 HD3 0.05 0.02 -0.22 -0.04 1.68 1.48 1uqzA1 LYS 28 HE2 0.00 0.25 -0.07 -0.04 2.99 3.14 1uqzA1 LYS 28 HE3 0.01 -0.12 -0.04 -0.04 2.99 2.79 1uqzA1 SER 29 H 0.03 0.23 -0.39 -0.55 8.46 7.78 1uqzA1 SER 29 HA 0.01 0.08 0.58 -0.75 4.49 4.41 1uqzA1 SER 29 HB2 0.00 0.21 0.13 -0.04 3.95 4.25 1uqzA1 SER 29 HB3 -0.01 -0.07 0.02 -0.04 3.93 3.84 1uqzA1 ALA 30 H 0.01 0.54 0.06 -0.55 8.40 8.46 1uqzA1 ALA 30 HA -0.11 0.01 0.41 -0.75 4.34 3.89 1uqzA1 ALA 30 HB3 -0.09 -0.00 0.12 -0.04 1.41 1.39 1uqzA1 TYR 31 H 0.16 0.53 -0.32 -0.55 8.29 8.11 1uqzA1 TYR 31 HA -0.13 0.10 0.65 -0.75 4.56 4.43 1uqzA1 TYR 31 HB2 0.06 0.12 0.05 -0.04 3.06 3.25 1uqzA1 TYR 31 HB3 -0.19 -0.03 0.14 -0.04 2.98 2.87 1uqzA1 TYR 31 HD2 -0.17 0.08 0.00 -0.04 7.15 7.03 1uqzA1 TYR 31 HE2 0.12 -0.03 -0.11 -0.04 6.85 6.79 1uqzA1 LYS 32 H -0.03 0.47 -0.47 -0.55 8.42 7.83 1uqzA1 LYS 32 HA 0.01 0.09 0.23 -0.75 4.32 3.90 1uqzA1 LYS 32 HB2 -0.00 0.07 0.23 -0.04 1.87 2.13 1uqzA1 LYS 32 HB3 -0.03 -0.03 0.12 -0.04 1.79 1.81 1uqzA1 LYS 32 HG2 -0.01 -0.02 -0.21 -0.04 1.46 1.17 1uqzA1 LYS 32 HG3 0.00 -0.01 0.05 -0.04 1.46 1.46 1uqzA1 LYS 32 HD2 -0.00 -0.04 -0.01 -0.04 1.69 1.60 1uqzA1 LYS 32 HD3 -0.00 0.01 0.03 -0.04 1.68 1.67 1uqzA1 LYS 32 HE2 -0.02 0.04 0.01 -0.04 2.99 2.98 1uqzA1 LYS 32 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.86 1uqzA1 ASP 33 H -0.08 0.13 -0.23 -0.55 8.40 7.68 1uqzA1 ASP 33 HA -0.04 0.10 0.45 -0.75 4.63 4.38 1uqzA1 ASP 33 HB2 -0.06 0.00 0.07 -0.04 2.71 2.67 1uqzA1 ASP 33 HB3 -0.08 0.02 -0.06 -0.04 2.70 2.54 1uqzA1 ASN 34 H -0.17 0.49 -0.45 -0.55 8.53 7.85 1uqzA1 ASN 34 HA -0.14 0.14 0.90 -0.75 4.76 4.91 1uqzA1 ASN 34 HB2 -0.81 0.06 0.16 -0.04 2.88 2.25 1uqzA1 ASN 34 HB3 -1.12 -0.05 -0.04 -0.04 2.79 1.53 1uqzA1 ASN 34 HD21 -0.07 -0.04 -0.04 -0.04 7.03 6.84 1uqzA1 ASN 34 HD22 -0.07 0.04 0.02 -0.04 7.74 7.69 1uqzA1 PHE 35 H -0.32 0.53 0.19 -0.55 8.34 8.19 1uqzA1 PHE 35 HA -0.01 0.15 0.48 -0.75 4.62 4.48 1uqzA1 PHE 35 HB2 -0.05 -0.14 -0.49 -0.04 3.15 2.43 1uqzA1 PHE 35 HB3 -0.04 0.38 -0.26 -0.04 3.06 3.11 1uqzA1 PHE 35 HD2 0.04 0.21 -0.29 -0.04 7.28 7.20 1uqzA1 PHE 35 HE2 0.07 0.04 -0.26 -0.04 7.38 7.18 1uqzA1 PHE 35 HZ 0.23 -0.06 -0.16 -0.04 7.32 7.29 1uqzA1 LEU 36 H 0.10 0.53 0.25 -0.55 8.37 8.71 1uqzA1 LEU 36 HA 0.11 0.11 0.57 -0.75 4.35 4.39 1uqzA1 LEU 36 HB2 -0.02 -0.11 0.07 -0.04 1.64 1.54 1uqzA1 LEU 36 HB3 0.02 -0.08 -0.10 -0.04 1.64 1.44 1uqzA1 LEU 36 HG -0.08 0.14 0.14 -0.04 1.64 1.80 1uqzA1 LEU 36 HD13 -0.57 -0.02 -0.05 -0.04 0.93 0.24 1uqzA1 LEU 36 HD23 -0.03 0.03 0.01 -0.04 0.89 0.85 1uqzA1 ILE 37 H 0.19 0.16 0.19 -0.55 8.25 8.24 1uqzA1 ILE 37 HA 0.32 0.30 0.98 -0.75 4.18 5.02 1uqzA1 ILE 37 HB 0.23 -0.04 0.23 -0.04 1.89 2.27 1uqzA1 ILE 37 HG12 0.28 0.15 -0.23 -0.04 1.49 1.65 1uqzA1 ILE 37 HG13 0.22 0.01 -0.29 -0.04 1.21 1.12 1uqzA1 ILE 37 HG23 0.45 -0.02 -0.03 -0.04 0.93 1.28 1uqzA1 ILE 37 HD13 0.32 0.00 -0.05 -0.04 0.88 1.11 1uqzA1 GLY 38 H 0.31 0.65 0.31 -0.55 8.43 9.16 1uqzA1 GLY 38 HA2 0.23 0.31 0.97 -0.51 4.01 5.02 1uqzA1 GLY 38 HA3 0.15 -0.05 0.09 -0.51 4.01 3.70 1uqzA1 ALA 39 H -0.15 0.53 0.28 -0.55 8.40 8.52 1uqzA1 ALA 39 HA -0.16 0.22 0.77 -0.75 4.34 4.42 1uqzA1 ALA 39 HB3 -1.09 0.00 -0.08 -0.04 1.41 0.20 1uqzA1 ALA 40 H -0.26 0.47 0.29 -0.55 8.40 8.35 1uqzA1 ALA 40 HA -0.40 0.24 0.83 -0.75 4.34 4.25 1uqzA1 ALA 40 HB3 -1.39 -0.03 -0.03 -0.04 1.41 -0.07 1uqzA1 LEU 41 H -0.20 0.72 0.37 -0.55 8.37 8.71 1uqzA1 LEU 41 HA -0.22 0.09 0.96 -0.75 4.35 4.42 1uqzA1 LEU 41 HB2 0.03 0.00 0.09 -0.04 1.64 1.72 1uqzA1 LEU 41 HB3 -0.22 -0.04 -0.03 -0.04 1.64 1.30 1uqzA1 LEU 41 HG -0.10 0.12 -0.08 -0.04 1.64 1.53 1uqzA1 LEU 41 HD13 -0.43 0.02 -0.13 -0.04 0.93 0.35 1uqzA1 LEU 41 HD23 -0.24 0.01 -0.27 -0.04 0.89 0.35 1uqzA1 ASN 42 H -0.16 0.13 0.17 -0.55 8.53 8.12 1uqzA1 ASN 42 HA -0.11 0.06 0.65 -0.75 4.76 4.61 1uqzA1 ASN 42 HB2 -0.04 -0.01 0.19 -0.04 2.88 2.98 1uqzA1 ASN 42 HB3 -0.09 0.15 0.12 -0.04 2.79 2.93 1uqzA1 ASN 42 HD21 -0.04 0.02 0.04 -0.04 7.03 7.01 1uqzA1 ASN 42 HD22 -0.05 0.16 0.08 -0.04 7.74 7.89 1uqzA1 ALA 43 H -0.02 0.18 0.17 -0.55 8.40 8.17 1uqzA1 ALA 43 HA 0.00 0.16 0.35 -0.75 4.34 4.09 1uqzA1 ALA 43 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 1uqzA1 THR 44 H -0.02 0.04 -0.13 -0.55 8.28 7.62 1uqzA1 THR 44 HA -0.01 0.15 0.40 -0.75 4.39 4.18 1uqzA1 THR 44 HB -0.03 -0.08 0.05 -0.04 4.32 4.22 1uqzA1 THR 44 HG23 -0.01 0.02 -0.08 -0.04 1.22 1.11 1uqzA1 ILE 45 H -0.08 0.01 -0.23 -0.55 8.25 7.40 1uqzA1 ILE 45 HA -0.10 0.04 0.45 -0.75 4.18 3.82 1uqzA1 ILE 45 HB -0.18 0.02 0.08 -0.04 1.89 1.76 1uqzA1 ILE 45 HG12 -0.08 0.03 0.01 -0.04 1.49 1.41 1uqzA1 ILE 45 HG13 -0.08 -0.11 0.05 -0.04 1.21 1.02 1uqzA1 ILE 45 HG23 -0.26 0.03 -0.15 -0.04 0.93 0.52 1uqzA1 ILE 45 HD13 -0.11 -0.01 0.07 -0.04 0.88 0.79 1uqzA1 ALA 46 H -0.17 0.48 -0.18 -0.55 8.40 7.99 1uqzA1 ALA 46 HA -0.83 0.10 0.28 -0.75 4.34 3.14 1uqzA1 ALA 46 HB3 -0.06 -0.00 -0.04 -0.04 1.41 1.26 1uqzA1 SER 47 H -0.06 0.21 -0.68 -0.55 8.46 7.39 1uqzA1 SER 47 HA 0.05 0.06 0.38 -0.75 4.49 4.23 1uqzA1 SER 47 HB2 0.04 -0.03 0.08 -0.04 3.95 4.00 1uqzA1 SER 47 HB3 0.02 0.06 0.13 -0.04 3.93 4.09 1uqzA1 GLY 48 H 0.02 0.40 -0.33 -0.55 8.43 7.97 1uqzA1 GLY 48 HA2 0.31 0.03 0.23 -0.51 4.01 4.07 1uqzA1 GLY 48 HA3 0.22 0.18 0.45 -0.51 4.01 4.35 1uqzA1 ALA 49 H 0.04 0.10 -0.24 -0.55 8.40 7.76 1uqzA1 ALA 49 HA 0.04 0.17 0.34 -0.75 4.34 4.13 1uqzA1 ALA 49 HB3 0.02 0.01 0.02 -0.04 1.41 1.42 1uqzA1 ASP 50 H 0.04 0.11 -0.28 -0.55 8.40 7.72 1uqzA1 ASP 50 HA 0.01 0.14 0.61 -0.75 4.63 4.64 1uqzA1 ASP 50 HB2 -0.00 0.06 0.02 -0.04 2.71 2.74 1uqzA1 ASP 50 HB3 -0.00 0.01 0.16 -0.04 2.70 2.84 1uqzA1 GLU 51 H 0.02 0.27 0.17 -0.55 8.60 8.52 1uqzA1 GLU 51 HA 0.04 0.16 0.27 -0.75 4.29 4.00 1uqzA1 GLU 51 HB2 0.02 0.08 0.07 -0.04 2.09 2.22 1uqzA1 GLU 51 HB3 0.02 0.08 0.12 -0.04 1.99 2.17 1uqzA1 GLU 51 HG2 0.01 0.05 0.01 -0.04 2.34 2.37 1uqzA1 GLU 51 HG3 0.01 -0.14 -0.02 -0.04 2.34 2.15 1uqzA1 ARG 52 H 0.00 0.07 -0.13 -0.55 8.46 7.85 1uqzA1 ARG 52 HA -0.01 0.15 0.47 -0.75 4.34 4.19 1uqzA1 ARG 52 HB2 -0.01 0.02 0.09 -0.04 1.90 1.96 1uqzA1 ARG 52 HB3 -0.02 -0.06 0.02 -0.04 1.80 1.70 1uqzA1 ARG 52 HG2 -0.04 0.00 -0.10 -0.04 1.67 1.49 1uqzA1 ARG 52 HG3 -0.02 0.04 0.06 -0.04 1.67 1.71 1uqzA1 ARG 52 HD2 -0.01 -0.00 -0.00 -0.04 3.22 3.17 1uqzA1 ARG 52 HD3 -0.01 -0.03 -0.05 -0.04 3.22 3.08 1uqzA1 LEU 53 H -0.01 0.06 -0.24 -0.55 8.37 7.63 1uqzA1 LEU 53 HA -0.06 0.07 0.51 -0.75 4.35 4.12 1uqzA1 LEU 53 HB2 -0.02 0.01 0.09 -0.04 1.64 1.68 1uqzA1 LEU 53 HB3 -0.04 0.05 -0.07 -0.04 1.64 1.55 1uqzA1 LEU 53 HG -0.05 -0.01 -0.03 -0.04 1.64 1.50 1uqzA1 LEU 53 HD13 -0.06 -0.02 -0.01 -0.04 0.93 0.81 1uqzA1 LEU 53 HD23 -0.09 0.00 -0.00 -0.04 0.89 0.76 1uqzA1 ASN 54 H 0.03 0.48 -0.14 -0.55 8.53 8.36 1uqzA1 ASN 54 HA 0.08 0.04 0.41 -0.75 4.76 4.53 1uqzA1 ASN 54 HB2 0.05 0.05 0.08 -0.04 2.88 3.02 1uqzA1 ASN 54 HB3 0.03 0.05 0.01 -0.04 2.79 2.84 1uqzA1 ASN 54 HD21 0.13 0.41 -0.20 -0.04 7.03 7.33 1uqzA1 ASN 54 HD22 0.09 -0.05 -0.11 -0.04 7.74 7.62 1uqzA1 THR 55 H -0.01 0.42 -0.29 -0.55 8.28 7.84 1uqzA1 THR 55 HA -0.03 0.08 0.39 -0.75 4.39 4.07 1uqzA1 THR 55 HB -0.03 0.09 0.22 -0.04 4.32 4.56 1uqzA1 THR 55 HG23 -0.02 -0.01 -0.06 -0.04 1.22 1.09 1uqzA1 LEU 56 H -0.07 0.45 -0.03 -0.55 8.37 8.18 1uqzA1 LEU 56 HA -0.13 0.03 0.40 -0.75 4.35 3.91 1uqzA1 LEU 56 HB2 -0.16 0.06 0.15 -0.04 1.64 1.64 1uqzA1 LEU 56 HB3 -0.15 0.00 0.16 -0.04 1.64 1.62 1uqzA1 LEU 56 HG -0.46 0.01 0.04 -0.04 1.64 1.19 1uqzA1 LEU 56 HD13 -0.68 -0.02 -0.03 -0.04 0.93 0.17 1uqzA1 LEU 56 HD23 -0.47 -0.02 -0.28 -0.04 0.89 0.08 1uqzA1 ILE 57 H -0.02 0.71 -0.12 -0.55 8.25 8.27 1uqzA1 ILE 57 HA 0.28 -0.07 0.35 -0.75 4.18 3.99 1uqzA1 ILE 57 HB 0.09 0.11 0.10 -0.04 1.89 2.15 1uqzA1 ILE 57 HG12 0.07 -0.07 -0.03 -0.04 1.49 1.42 1uqzA1 ILE 57 HG13 0.02 -0.02 0.04 -0.04 1.21 1.21 1uqzA1 ILE 57 HG23 0.20 0.01 -0.16 -0.04 0.93 0.95 1uqzA1 ILE 57 HD13 -0.06 -0.04 -0.14 -0.04 0.88 0.60 1uqzA1 ALA 58 H -0.09 0.46 -0.16 -0.55 8.40 8.06 1uqzA1 ALA 58 HA -0.05 0.13 0.41 -0.75 4.34 4.08 1uqzA1 ALA 58 HB3 -0.09 -0.00 0.11 -0.04 1.41 1.38 1uqzA1 LYS 59 H -0.05 0.37 -0.23 -0.55 8.42 7.95 1uqzA1 LYS 59 HA -0.02 0.06 0.52 -0.75 4.32 4.13 1uqzA1 LYS 59 HB2 -0.03 -0.01 0.12 -0.04 1.87 1.90 1uqzA1 LYS 59 HB3 -0.07 0.06 0.20 -0.04 1.79 1.95 1uqzA1 LYS 59 HG2 -0.01 -0.06 -0.21 -0.04 1.46 1.13 1uqzA1 LYS 59 HG3 -0.00 0.02 0.06 -0.04 1.46 1.50 1uqzA1 LYS 59 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.62 1uqzA1 LYS 59 HD3 -0.03 -0.05 0.01 -0.04 1.68 1.57 1uqzA1 LYS 59 HE2 0.08 -0.06 0.00 -0.04 2.99 2.97 1uqzA1 LYS 59 HE3 0.04 0.07 0.02 -0.04 2.99 3.08 1uqzA1 GLU 60 H -0.14 0.45 -0.05 -0.55 8.60 8.32 1uqzA1 GLU 60 HA -0.16 -0.09 0.53 -0.75 4.29 3.82 1uqzA1 GLU 60 HB2 -0.89 0.07 0.07 -0.04 2.09 1.30 1uqzA1 GLU 60 HB3 -0.77 -0.13 0.05 -0.04 1.99 1.10 1uqzA1 GLU 60 HG2 -0.18 0.18 0.08 -0.04 2.34 2.37 1uqzA1 GLU 60 HG3 -0.30 -0.09 0.01 -0.04 2.34 1.92 1uqzA1 PHE 61 H 0.00 0.71 0.14 -0.55 8.34 8.64 1uqzA1 PHE 61 HA 0.10 0.16 1.02 -0.75 4.62 5.16 1uqzA1 PHE 61 HB2 0.04 0.05 0.11 -0.04 3.15 3.31 1uqzA1 PHE 61 HB3 0.09 0.04 0.19 -0.04 3.06 3.35 1uqzA1 PHE 61 HD2 0.08 0.05 -0.23 -0.04 7.28 7.14 1uqzA1 PHE 61 HE2 0.01 -0.04 -0.08 -0.04 7.38 7.22 1uqzA1 PHE 61 HZ 0.05 -0.06 -0.01 -0.04 7.32 7.26 1uqzA1 ASN 62 H 0.23 0.37 0.39 -0.55 8.53 8.98 1uqzA1 ASN 62 HA 0.12 0.33 0.96 -0.75 4.76 5.42 1uqzA1 ASN 62 HB2 0.08 0.02 0.27 -0.04 2.88 3.21 1uqzA1 ASN 62 HB3 0.08 0.09 0.06 -0.04 2.79 2.97 1uqzA1 ASN 62 HD21 0.08 0.09 0.05 -0.04 7.03 7.20 1uqzA1 ASN 62 HD22 0.06 0.05 0.02 -0.04 7.74 7.83 1uqzA1 SER 63 H 0.22 0.28 0.22 -0.55 8.46 8.64 1uqzA1 SER 63 HA 0.21 0.37 0.67 -0.75 4.49 4.98 1uqzA1 SER 63 HB2 0.11 0.06 -0.15 -0.04 3.95 3.93 1uqzA1 SER 63 HB3 0.16 -0.14 -0.25 -0.04 3.93 3.67 1uqzA1 ILE 64 H 0.13 0.73 0.30 -0.55 8.25 8.86 1uqzA1 ILE 64 HA 0.02 0.15 0.76 -0.75 4.18 4.35 1uqzA1 ILE 64 HB 0.08 -0.08 0.04 -0.04 1.89 1.89 1uqzA1 ILE 64 HG12 -0.02 0.10 -0.17 -0.04 1.49 1.36 1uqzA1 ILE 64 HG13 -0.01 -0.07 -0.09 -0.04 1.21 1.00 1uqzA1 ILE 64 HG23 0.02 0.00 -0.17 -0.04 0.93 0.74 1uqzA1 ILE 64 HD13 -0.47 -0.02 -0.14 -0.04 0.88 0.22 1uqzA1 THR 65 H 0.02 0.44 0.30 -0.55 8.28 8.49 1uqzA1 THR 65 HA -0.01 0.34 0.81 -0.75 4.39 4.78 1uqzA1 THR 65 HB -0.16 -0.13 -0.09 -0.04 4.32 3.90 1uqzA1 THR 65 HG23 -0.01 0.06 -0.21 -0.04 1.22 1.02 1uqzA1 PRO 66 HA -0.49 0.17 0.70 -0.51 4.44 4.31 1uqzA1 PRO 66 HB2 -0.37 -0.27 -0.00 -0.04 2.28 1.59 1uqzA1 PRO 66 HB3 -1.38 0.09 0.08 -0.04 2.02 0.77 1uqzA1 PRO 66 HG2 -0.23 0.06 0.16 -0.04 2.03 1.98 1uqzA1 PRO 66 HG3 -0.61 0.06 0.10 -0.04 2.03 1.54 1uqzA1 PRO 66 HD2 -0.29 0.24 0.25 -0.04 3.68 3.85 1uqzA1 PRO 66 HD3 -0.83 0.21 0.17 -0.04 3.65 3.16 1uqzA1 GLU 67 H -0.25 0.52 0.16 -0.55 8.60 8.48 1uqzA1 GLU 67 HA -0.46 0.13 0.14 -0.75 4.29 3.35 1uqzA1 GLU 67 HB2 -0.46 -0.03 -0.33 -0.04 2.09 1.23 1uqzA1 GLU 67 HB3 -0.17 -0.14 -0.06 -0.04 1.99 1.58 1uqzA1 GLU 67 HG2 -0.01 0.02 -0.15 -0.04 2.34 2.17 1uqzA1 GLU 67 HG3 -0.72 0.04 -0.07 -0.04 2.34 1.55 1uqzA1 ASN 68 H -0.04 -0.15 -0.06 -0.55 8.53 7.73 1uqzA1 ASN 68 HA 0.16 0.29 0.81 -0.75 4.76 5.26 1uqzA1 ASN 68 HB2 0.04 -0.10 -0.02 -0.04 2.88 2.76 1uqzA1 ASN 68 HB3 0.08 0.03 -0.03 -0.04 2.79 2.84 1uqzA1 ASN 68 HD21 0.10 0.06 -0.12 -0.04 7.03 7.03 1uqzA1 ASN 68 HD22 0.04 -0.13 -0.12 -0.04 7.74 7.48 1uqzA1 CYS 69 H -0.03 -0.02 0.04 -0.55 8.50 7.93 1uqzA1 CYS 69 HA 0.05 0.13 0.01 -0.75 4.58 4.01 1uqzA1 CYS 69 HB2 0.07 -0.02 0.00 -0.04 2.97 2.98 1uqzA1 CYS 69 HB3 0.02 -0.08 0.03 -0.04 2.97 2.90 1uqzA1 MET 70 H 0.04 0.10 -0.32 -0.55 8.47 7.74 1uqzA1 MET 70 HA 0.19 0.19 0.89 -0.75 4.52 5.04 1uqzA1 MET 70 HB2 0.11 0.20 0.00 -0.04 2.15 2.42 1uqzA1 MET 70 HB3 0.39 -0.00 0.01 -0.04 2.03 2.38 1uqzA1 MET 70 HG2 0.30 0.03 -0.07 -0.04 2.63 2.85 1uqzA1 MET 70 HG3 -0.04 -0.13 -0.10 -0.04 2.56 2.25 1uqzA1 MET 70 HE3 -0.24 0.01 -0.05 -0.04 2.10 1.78 1uqzA1 LYS 71 H 0.13 0.35 -0.10 -0.55 8.42 8.25 1uqzA1 LYS 71 HA 0.24 0.13 0.74 -0.75 4.32 4.68 1uqzA1 LYS 71 HB2 0.16 0.02 0.16 -0.04 1.87 2.18 1uqzA1 LYS 71 HB3 0.24 0.06 0.10 -0.04 1.79 2.15 1uqzA1 LYS 71 HG2 0.20 -0.02 -0.05 -0.04 1.46 1.54 1uqzA1 LYS 71 HG3 0.17 -0.00 -0.06 -0.04 1.46 1.53 1uqzA1 LYS 71 HD2 0.23 -0.03 0.11 -0.04 1.69 1.96 1uqzA1 LYS 71 HD3 0.48 -0.05 -0.02 -0.04 1.68 2.05 1uqzA1 LYS 71 HE2 0.22 -0.08 -0.09 -0.04 2.99 3.00 1uqzA1 LYS 71 HE3 0.35 0.15 -0.04 -0.04 2.99 3.41 1uqzA1 TRP 72 H 0.40 0.23 0.23 -0.55 7.97 8.29 1uqzA1 TRP 72 HA 0.04 0.09 0.29 -0.75 4.62 4.29 1uqzA1 TRP 72 HB2 -0.08 0.15 0.24 -0.04 3.23 3.49 1uqzA1 TRP 72 HB3 -0.07 -0.04 0.24 -0.04 3.23 3.32 1uqzA1 TRP 72 HD1 -0.16 -0.01 -0.35 -0.04 7.22 6.65 1uqzA1 TRP 72 HE1 -0.25 0.00 -0.06 -0.04 10.20 9.85 1uqzA1 TRP 72 HE3 -0.22 0.17 0.15 -0.04 7.59 7.65 1uqzA1 TRP 72 HZ2 -0.17 0.01 -0.03 -0.04 7.44 7.21 1uqzA1 TRP 72 HZ3 0.25 -0.01 0.03 -0.04 7.13 7.36 1uqzA1 TRP 72 HH2 0.08 -0.01 -0.25 -0.04 7.19 6.96 1uqzA1 GLY 73 H 0.10 0.60 0.11 -0.55 8.43 8.69 1uqzA1 GLY 73 HA2 -0.20 0.05 0.32 -0.51 4.01 3.66 1uqzA1 GLY 73 HA3 -0.32 -0.09 0.01 -0.51 4.01 3.10 1uqzA1 VAL 74 H 0.07 0.35 -0.44 -0.55 8.24 7.68 1uqzA1 VAL 74 HA 0.03 0.09 0.76 -0.75 4.13 4.26 1uqzA1 VAL 74 HB 0.07 0.16 0.08 -0.04 2.12 2.39 1uqzA1 VAL 74 HG13 0.04 -0.05 -0.16 -0.04 0.97 0.77 1uqzA1 VAL 74 HG23 0.06 -0.03 -0.07 -0.04 0.95 0.87 1uqzA1 LEU 75 H 0.03 0.57 0.04 -0.55 8.37 8.47 1uqzA1 LEU 75 HA -0.08 0.02 0.59 -0.75 4.35 4.14 1uqzA1 LEU 75 HB2 0.00 0.12 0.09 -0.04 1.64 1.81 1uqzA1 LEU 75 HB3 -0.11 0.07 -0.01 -0.04 1.64 1.55 1uqzA1 LEU 75 HG -0.44 -0.08 -0.13 -0.04 1.64 0.95 1uqzA1 LEU 75 HD13 -0.41 0.02 0.06 -0.04 0.93 0.56 1uqzA1 LEU 75 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.79 1uqzA1 ARG 76 H -0.05 0.42 -0.12 -0.55 8.46 8.16 1uqzA1 ARG 76 HA -0.30 0.30 0.95 -0.75 4.34 4.53 1uqzA1 ARG 76 HB2 -0.13 0.04 -0.01 -0.04 1.90 1.76 1uqzA1 ARG 76 HB3 -0.44 -0.08 -0.18 -0.04 1.80 1.06 1uqzA1 ARG 76 HG2 -1.66 -0.01 -0.30 -0.04 1.67 -0.34 1uqzA1 ARG 76 HG3 -0.88 -0.09 -0.26 -0.04 1.67 0.39 1uqzA1 ARG 76 HD2 -2.55 -0.02 -0.07 -0.04 3.22 0.54 1uqzA1 ARG 76 HD3 -1.39 -0.05 -0.04 -0.04 3.22 1.70 1uqzA1 ASP 77 H -0.14 0.45 0.18 -0.55 8.40 8.35 1uqzA1 ASP 77 HA -0.06 0.26 0.72 -0.75 4.63 4.80 1uqzA1 ASP 77 HB2 -0.11 -0.09 0.19 -0.04 2.71 2.66 1uqzA1 ASP 77 HB3 -0.06 0.13 0.05 -0.04 2.70 2.79 1uqzA1 ALA 78 H -0.38 0.19 0.16 -0.55 8.40 7.83 1uqzA1 ALA 78 HA -0.80 0.09 0.35 -0.75 4.34 3.22 1uqzA1 ALA 78 HB3 -0.30 0.02 0.11 -0.04 1.41 1.19 1uqzA1 GLN 79 H -0.16 -0.01 -0.31 -0.55 8.47 7.45 1uqzA1 GLN 79 HA -0.08 0.24 0.78 -0.75 4.36 4.55 1uqzA1 GLN 79 HB2 -0.06 -0.07 0.03 -0.04 2.15 2.01 1uqzA1 GLN 79 HB3 -0.03 0.07 0.13 -0.04 2.02 2.14 1uqzA1 GLN 79 HG2 -0.05 0.07 -0.01 -0.04 2.40 2.36 1uqzA1 GLN 79 HG3 -0.08 -0.10 -0.06 -0.04 2.39 2.11 1uqzA1 GLN 79 HE21 -0.02 0.03 -0.00 -0.04 6.97 6.94 1uqzA1 GLN 79 HE22 -0.04 -0.06 0.00 -0.04 7.69 7.55 1uqzA1 GLY 80 H -0.13 0.50 -0.41 -0.55 8.43 7.84 1uqzA1 GLY 80 HA2 -0.10 0.07 0.20 -0.51 4.01 3.67 1uqzA1 GLY 80 HA3 -0.03 0.13 0.47 -0.51 4.01 4.07 1uqzA1 GLN 81 H -0.09 -0.13 -0.28 -0.55 8.47 7.42 1uqzA1 GLN 81 HA 0.12 0.14 0.48 -0.75 4.36 4.35 1uqzA1 GLN 81 HB2 -0.02 -0.13 0.04 -0.04 2.15 1.99 1uqzA1 GLN 81 HB3 0.05 0.09 0.02 -0.04 2.02 2.13 1uqzA1 GLN 81 HG2 0.06 0.07 -0.04 -0.04 2.40 2.45 1uqzA1 GLN 81 HG3 0.01 0.04 -0.23 -0.04 2.39 2.17 1uqzA1 GLN 81 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.92 1uqzA1 GLN 81 HE22 -0.02 -0.08 -0.02 -0.04 7.69 7.53 1uqzA1 TRP 82 H 0.35 0.14 0.21 -0.55 7.97 8.12 1uqzA1 TRP 82 HA -0.28 0.27 0.70 -0.75 4.62 4.56 1uqzA1 TRP 82 HB2 -0.13 -0.05 0.09 -0.04 3.23 3.10 1uqzA1 TRP 82 HB3 -0.86 0.00 -0.04 -0.04 3.23 2.29 1uqzA1 TRP 82 HD1 -0.02 -0.11 0.13 -0.04 7.22 7.17 1uqzA1 TRP 82 HE1 -0.02 -0.00 0.01 -0.04 10.20 10.15 1uqzA1 TRP 82 HE3 -1.19 -0.02 -0.09 -0.04 7.59 6.25 1uqzA1 TRP 82 HZ2 -0.11 0.00 -0.08 -0.04 7.44 7.20 1uqzA1 TRP 82 HZ3 -0.35 -0.01 -0.04 -0.04 7.13 6.69 1uqzA1 TRP 82 HH2 -0.57 0.07 0.11 -0.04 7.19 6.76 1uqzA1 ASN 83 H -0.23 0.75 0.29 -0.55 8.53 8.80 1uqzA1 ASN 83 HA 0.02 0.11 0.82 -0.75 4.76 4.95 1uqzA1 ASN 83 HB2 0.00 0.04 -0.06 -0.04 2.88 2.82 1uqzA1 ASN 83 HB3 -0.02 0.10 0.18 -0.04 2.79 3.01 1uqzA1 ASN 83 HD21 0.05 -0.02 0.01 -0.04 7.03 7.03 1uqzA1 ASN 83 HD22 0.03 0.04 -0.00 -0.04 7.74 7.77 1uqzA1 TRP 84 H 0.27 0.21 0.08 -0.55 7.97 7.98 1uqzA1 TRP 84 HA 0.17 0.18 0.41 -0.75 4.62 4.62 1uqzA1 TRP 84 HB2 0.08 0.04 0.05 -0.04 3.23 3.36 1uqzA1 TRP 84 HB3 0.12 -0.01 0.11 -0.04 3.23 3.41 1uqzA1 TRP 84 HD1 0.03 0.02 -0.03 -0.04 7.22 7.19 1uqzA1 TRP 84 HE1 -0.25 0.03 -0.05 -0.04 10.20 9.90 1uqzA1 TRP 84 HE3 0.23 -0.14 -0.01 -0.04 7.59 7.63 1uqzA1 TRP 84 HZ2 -0.93 0.03 -0.10 -0.04 7.44 6.40 1uqzA1 TRP 84 HZ3 0.14 0.01 -0.03 -0.04 7.13 7.21 1uqzA1 TRP 84 HH2 -0.15 0.01 -0.10 -0.04 7.19 6.91 1uqzA1 LYS 85 H 0.17 0.15 -0.30 -0.55 8.42 7.88 1uqzA1 LYS 85 HA 0.18 0.10 0.21 -0.75 4.32 4.05 1uqzA1 LYS 85 HB2 0.11 0.03 0.09 -0.04 1.87 2.05 1uqzA1 LYS 85 HB3 0.10 -0.03 0.11 -0.04 1.79 1.92 1uqzA1 LYS 85 HG2 0.09 -0.00 -0.26 -0.04 1.46 1.25 1uqzA1 LYS 85 HG3 0.09 0.04 0.01 -0.04 1.46 1.55 1uqzA1 LYS 85 HD2 0.07 0.01 -0.00 -0.04 1.69 1.73 1uqzA1 LYS 85 HD3 0.06 -0.02 -0.03 -0.04 1.68 1.65 1uqzA1 LYS 85 HE2 0.06 0.03 -0.02 -0.04 2.99 3.02 1uqzA1 LYS 85 HE3 0.05 0.00 -0.02 -0.04 2.99 2.98 1uqzA1 ASP 86 H 0.13 0.17 -0.06 -0.55 8.40 8.09 1uqzA1 ASP 86 HA 0.11 0.13 0.42 -0.75 4.63 4.54 1uqzA1 ASP 86 HB2 0.09 0.09 0.10 -0.04 2.71 2.95 1uqzA1 ASP 86 HB3 0.08 -0.08 0.02 -0.04 2.70 2.68 1uqzA1 ALA 87 H 0.24 0.16 -0.16 -0.55 8.40 8.10 1uqzA1 ALA 87 HA 0.19 -0.02 0.34 -0.75 4.34 4.10 1uqzA1 ALA 87 HB3 0.54 0.06 0.03 -0.04 1.41 2.00 1uqzA1 ASP 88 H 0.38 0.67 -0.11 -0.55 8.40 8.79 1uqzA1 ASP 88 HA 0.24 0.06 0.42 -0.75 4.63 4.60 1uqzA1 ASP 88 HB2 0.23 0.12 0.07 -0.04 2.71 3.08 1uqzA1 ASP 88 HB3 0.14 -0.01 -0.07 -0.04 2.70 2.72 1uqzA1 ALA 89 H 0.17 0.40 -0.21 -0.55 8.40 8.20 1uqzA1 ALA 89 HA 0.10 0.05 0.47 -0.75 4.34 4.20 1uqzA1 ALA 89 HB3 0.10 0.03 0.07 -0.04 1.41 1.57 1uqzA1 PHE 90 H 0.22 0.51 -0.18 -0.55 8.34 8.35 1uqzA1 PHE 90 HA -0.01 0.01 0.36 -0.75 4.62 4.23 1uqzA1 PHE 90 HB2 -0.04 -0.11 0.07 -0.04 3.15 3.03 1uqzA1 PHE 90 HB3 -0.05 0.18 0.15 -0.04 3.06 3.30 1uqzA1 PHE 90 HD2 -0.16 0.02 -0.16 -0.04 7.28 6.94 1uqzA1 PHE 90 HE2 -0.17 0.01 -0.27 -0.04 7.38 6.91 1uqzA1 PHE 90 HZ -0.11 0.07 -0.61 -0.04 7.32 6.64 1uqzA1 VAL 91 H 0.08 0.43 -0.19 -0.55 8.24 8.02 1uqzA1 VAL 91 HA -0.15 0.02 0.26 -0.75 4.13 3.51 1uqzA1 VAL 91 HB -0.13 0.07 0.11 -0.04 2.12 2.12 1uqzA1 VAL 91 HG13 -0.12 0.01 -0.09 -0.04 0.97 0.73 1uqzA1 VAL 91 HG23 -0.69 0.02 -0.04 -0.04 0.95 0.20 1uqzA1 ALA 92 H 0.02 0.60 -0.16 -0.55 8.40 8.31 1uqzA1 ALA 92 HA -0.03 0.03 0.49 -0.75 4.34 4.07 1uqzA1 ALA 92 HB3 0.03 0.01 0.10 -0.04 1.41 1.51 1uqzA1 PHE 93 H 0.08 0.55 -0.22 -0.55 8.34 8.20 1uqzA1 PHE 93 HA -0.03 0.00 0.40 -0.75 4.62 4.24 1uqzA1 PHE 93 HB2 -0.06 0.26 0.15 -0.04 3.15 3.46 1uqzA1 PHE 93 HB3 -0.26 0.07 0.17 -0.04 3.06 3.01 1uqzA1 PHE 93 HD2 -0.09 0.06 -0.19 -0.04 7.28 7.02 1uqzA1 PHE 93 HE2 -0.08 -0.04 -0.09 -0.04 7.38 7.13 1uqzA1 PHE 93 HZ -0.21 -0.04 -0.08 -0.04 7.32 6.94 1uqzA1 GLY 94 H -0.16 0.54 -0.09 -0.55 8.43 8.16 1uqzA1 GLY 94 HA2 -0.06 -0.01 0.31 -0.51 4.01 3.73 1uqzA1 GLY 94 HA3 -0.19 0.06 0.22 -0.51 4.01 3.60 1uqzA1 THR 95 H -0.11 0.52 -0.22 -0.55 8.28 7.92 1uqzA1 THR 95 HA -0.08 0.07 0.56 -0.75 4.39 4.19 1uqzA1 THR 95 HB -0.08 0.04 0.17 -0.04 4.32 4.42 1uqzA1 THR 95 HG23 -0.06 -0.02 -0.03 -0.04 1.22 1.07 1uqzA1 LYS 96 H -0.18 0.62 -0.11 -0.55 8.42 8.19 1uqzA1 LYS 96 HA -0.22 -0.03 0.33 -0.75 4.32 3.65 1uqzA1 LYS 96 HB2 -0.25 -0.01 0.13 -0.04 1.87 1.70 1uqzA1 LYS 96 HB3 -0.51 0.11 0.20 -0.04 1.79 1.55 1uqzA1 LYS 96 HG2 -1.05 0.02 -0.25 -0.04 1.46 0.14 1uqzA1 LYS 96 HG3 -0.36 -0.06 0.03 -0.04 1.46 1.04 1uqzA1 LYS 96 HD2 -0.20 -0.03 -0.01 -0.04 1.69 1.41 1uqzA1 LYS 96 HD3 -0.40 -0.00 -0.01 -0.04 1.68 1.23 1uqzA1 LYS 96 HE2 -0.30 0.00 -0.04 -0.04 2.99 2.61 1uqzA1 LYS 96 HE3 -0.17 -0.03 -0.02 -0.04 2.99 2.73 1uqzA1 HIS 97 H -0.26 0.40 -0.31 -0.55 8.41 7.70 1uqzA1 HIS 97 HA -0.15 0.13 0.68 -0.75 4.63 4.53 1uqzA1 HIS 97 HB2 -0.32 0.03 0.00 -0.04 3.26 2.94 1uqzA1 HIS 97 HB3 -0.17 0.00 0.09 -0.04 3.20 3.08 1uqzA1 HIS 97 HD2 -1.67 0.14 0.02 -0.04 6.97 5.42 1uqzA1 HIS 97 HE1 -0.16 -0.06 -0.05 -0.04 7.75 7.42 1uqzA1 ASN 98 H -0.09 0.33 -0.47 -0.55 8.53 7.76 1uqzA1 ASN 98 HA -0.03 0.05 0.34 -0.75 4.76 4.36 1uqzA1 ASN 98 HB2 -0.03 -0.01 -0.00 -0.04 2.88 2.79 1uqzA1 ASN 98 HB3 -0.01 0.06 0.08 -0.04 2.79 2.89 1uqzA1 ASN 98 HD21 0.00 -0.06 0.03 -0.04 7.03 6.97 1uqzA1 ASN 98 HD22 -0.00 -0.02 0.05 -0.04 7.74 7.73 1uqzA1 LEU 99 H -0.02 0.52 -0.02 -0.55 8.37 8.31 1uqzA1 LEU 99 HA 0.06 0.22 0.78 -0.75 4.35 4.66 1uqzA1 LEU 99 HB2 0.00 -0.13 -0.09 -0.04 1.64 1.37 1uqzA1 LEU 99 HB3 0.07 -0.07 -0.29 -0.04 1.64 1.32 1uqzA1 LEU 99 HG 0.03 -0.01 -0.35 -0.04 1.64 1.27 1uqzA1 LEU 99 HD13 0.07 -0.05 -0.21 -0.04 0.93 0.70 1uqzA1 LEU 99 HD23 0.07 0.01 -0.15 -0.04 0.89 0.78 1uqzA1 HIS 100 H 0.17 0.55 0.25 -0.55 8.41 8.84 1uqzA1 HIS 100 HA 0.00 0.06 0.65 -0.75 4.63 4.59 1uqzA1 HIS 100 HB2 0.03 0.08 0.20 -0.04 3.26 3.53 1uqzA1 HIS 100 HB3 0.05 0.05 0.35 -0.04 3.20 3.61 1uqzA1 HIS 100 HD2 0.01 0.07 0.01 -0.04 6.97 7.01 1uqzA1 HIS 100 HE1 0.05 -0.07 -0.26 -0.04 7.75 7.42 1uqzA1 MET 101 H -0.36 0.14 0.25 -0.55 8.47 7.96 1uqzA1 MET 101 HA -0.02 0.27 1.07 -0.75 4.52 5.09 1uqzA1 MET 101 HB2 -0.13 0.07 0.17 -0.04 2.15 2.22 1uqzA1 MET 101 HB3 0.03 -0.06 -0.09 -0.04 2.03 1.87 1uqzA1 MET 101 HG2 -0.17 -0.06 -0.16 -0.04 2.63 2.20 1uqzA1 MET 101 HG3 -0.10 0.27 -0.40 -0.04 2.56 2.28 1uqzA1 MET 101 HE3 -0.09 0.09 -0.10 -0.04 2.10 1.95 1uqzA1 VAL 102 H -0.00 0.63 0.30 -0.55 8.24 8.61 1uqzA1 VAL 102 HA -0.26 0.21 0.87 -0.75 4.13 4.19 1uqzA1 VAL 102 HB -0.02 -0.04 0.02 -0.04 2.12 2.03 1uqzA1 VAL 102 HG13 -0.06 -0.00 -0.34 -0.04 0.97 0.52 1uqzA1 VAL 102 HG23 0.11 0.01 -0.27 -0.04 0.95 0.75 1uqzA1 GLY 103 H -0.82 0.75 0.29 -0.55 8.43 8.10 1uqzA1 GLY 103 HA2 -0.82 0.03 0.62 -0.51 4.01 3.33 1uqzA1 GLY 103 HA3 -2.70 0.06 0.32 -0.51 4.01 1.17 1uqzA1 HIS 104 H -0.12 0.21 0.05 -0.55 8.41 8.01 1uqzA1 HIS 104 HA 0.08 0.05 0.67 -0.75 4.63 4.67 1uqzA1 HIS 104 HB2 -0.04 0.04 -0.27 -0.04 3.26 2.95 1uqzA1 HIS 104 HB3 -0.05 0.08 0.04 -0.04 3.20 3.23 1uqzA1 HIS 104 HD2 0.12 0.09 -0.20 -0.04 6.97 6.95 1uqzA1 HIS 104 HE1 -0.68 -0.09 -0.14 -0.04 7.75 6.80 1uqzA1 THR 105 H 0.09 0.34 -0.03 -0.55 8.28 8.12 1uqzA1 THR 105 HA 0.24 0.19 0.22 -0.75 4.39 4.29 1uqzA1 THR 105 HB -0.61 -0.03 -0.04 -0.04 4.32 3.59 1uqzA1 THR 105 HG23 -0.51 -0.01 -0.22 -0.04 1.22 0.44 1uqzA1 LEU 106 H 0.05 0.54 0.17 -0.55 8.37 8.58 1uqzA1 LEU 106 HA 0.05 0.07 0.31 -0.75 4.35 4.03 1uqzA1 LEU 106 HB2 -0.22 0.21 0.28 -0.04 1.64 1.86 1uqzA1 LEU 106 HB3 -0.17 -0.04 0.04 -0.04 1.64 1.43 1uqzA1 LEU 106 HG -0.78 -0.02 -0.05 -0.04 1.64 0.75 1uqzA1 LEU 106 HD13 -0.73 -0.00 -0.01 -0.04 0.93 0.15 1uqzA1 LEU 106 HD23 -1.08 -0.00 -0.08 -0.04 0.89 -0.30 1uqzA1 VAL 107 H -0.01 0.41 0.05 -0.55 8.24 8.13 1uqzA1 VAL 107 HA 0.08 0.14 0.91 -0.75 4.13 4.51 1uqzA1 VAL 107 HB -0.17 0.09 0.21 -0.04 2.12 2.21 1uqzA1 VAL 107 HG13 -0.91 -0.02 -0.12 -0.04 0.97 -0.13 1uqzA1 VAL 107 HG23 -0.20 0.00 -0.13 -0.04 0.95 0.58 1uqzA1 TRP 108 H 0.47 0.40 0.18 -0.55 7.97 8.48 1uqzA1 TRP 108 HA 0.13 0.17 0.72 -0.75 4.62 4.88 1uqzA1 TRP 108 HB2 -0.01 0.03 -0.36 -0.04 3.23 2.85 1uqzA1 TRP 108 HB3 0.04 0.12 -0.09 -0.04 3.23 3.26 1uqzA1 TRP 108 HD1 0.14 0.28 0.10 -0.04 7.22 7.70 1uqzA1 TRP 108 HE1 -0.01 0.01 -0.08 -0.04 10.20 10.08 1uqzA1 TRP 108 HE3 -0.08 0.06 -0.10 -0.04 7.59 7.43 1uqzA1 TRP 108 HZ2 -0.15 -0.00 -0.07 -0.04 7.44 7.18 1uqzA1 TRP 108 HZ3 -0.05 0.04 -0.12 -0.04 7.13 6.95 1uqzA1 TRP 108 HH2 -0.13 0.03 -0.09 -0.04 7.19 6.96 1uqzA1 HIS 109 H 0.25 0.22 0.13 -0.55 8.41 8.46 1uqzA1 HIS 109 HA 0.02 0.13 0.59 -0.75 4.63 4.63 1uqzA1 HIS 109 HB2 -0.25 -0.06 0.15 -0.04 3.26 3.06 1uqzA1 HIS 109 HB3 0.02 -0.04 0.09 -0.04 3.20 3.22 1uqzA1 HIS 109 HD2 -0.22 -0.00 -0.14 -0.04 6.97 6.55 1uqzA1 HIS 109 HE1 0.35 0.02 0.02 -0.04 7.75 8.09 1uqzA1 SER 110 H -1.92 0.06 -0.22 -0.55 8.46 5.83 1uqzA1 SER 110 HA -0.70 0.18 0.83 -0.75 4.49 4.04 1uqzA1 SER 110 HB2 -1.56 0.00 -0.04 -0.04 3.95 2.32 1uqzA1 SER 110 HB3 -3.24 0.00 -0.04 -0.04 3.93 0.60 1uqzA1 GLN 111 H -0.39 0.15 0.10 -0.55 8.47 7.78 1uqzA1 GLN 111 HA -0.19 0.05 0.27 -0.75 4.36 3.73 1uqzA1 GLN 111 HB2 -0.08 0.10 -0.26 -0.04 2.15 1.88 1uqzA1 GLN 111 HB3 0.00 -0.03 0.12 -0.04 2.02 2.07 1uqzA1 GLN 111 HG2 -0.05 0.04 0.01 -0.04 2.40 2.35 1uqzA1 GLN 111 HG3 -0.19 -0.06 -0.05 -0.04 2.39 2.05 1uqzA1 GLN 111 HE21 0.14 0.01 -0.01 -0.04 6.97 7.07 1uqzA1 GLN 111 HE22 0.07 0.01 -0.03 -0.04 7.69 7.69 1uqzA1 ILE 112 H -0.26 0.23 -0.19 -0.55 8.25 7.48 1uqzA1 ILE 112 HA -0.32 0.02 0.56 -0.75 4.18 3.69 1uqzA1 ILE 112 HB -0.10 0.11 -0.18 -0.04 1.89 1.68 1uqzA1 ILE 112 HG12 -0.69 0.09 -0.18 -0.04 1.49 0.67 1uqzA1 ILE 112 HG13 -1.06 -0.05 0.04 -0.04 1.21 0.09 1uqzA1 ILE 112 HG23 -0.07 -0.01 -0.30 -0.04 0.93 0.51 1uqzA1 ILE 112 HD13 -0.81 0.01 0.00 -0.04 0.88 0.04 1uqzA1 HIS 113 H -0.48 0.20 0.03 -0.55 8.41 7.61 1uqzA1 HIS 113 HA -0.11 0.06 0.37 -0.75 4.63 4.20 1uqzA1 HIS 113 HB2 -0.21 0.04 0.06 -0.04 3.26 3.11 1uqzA1 HIS 113 HB3 -0.12 -0.07 0.09 -0.04 3.20 3.05 1uqzA1 HIS 113 HD2 -0.00 0.07 -0.19 -0.04 6.97 6.80 1uqzA1 HIS 113 HE1 -0.03 0.03 0.04 -0.04 7.75 7.75 1uqzA1 ASP 114 H 0.01 0.18 0.21 -0.55 8.40 8.25 1uqzA1 ASP 114 HA 0.10 0.10 0.51 -0.75 4.63 4.58 1uqzA1 ASP 114 HB2 -0.02 -0.02 0.13 -0.04 2.71 2.76 1uqzA1 ASP 114 HB3 -0.05 0.06 0.02 -0.04 2.70 2.69 1uqzA1 GLU 115 H -0.04 0.02 -0.28 -0.55 8.60 7.75 1uqzA1 GLU 115 HA -0.10 0.21 0.37 -0.75 4.29 4.02 1uqzA1 GLU 115 HB2 -0.11 -0.05 0.05 -0.04 2.09 1.94 1uqzA1 GLU 115 HB3 -0.11 0.12 0.05 -0.04 1.99 2.01 1uqzA1 GLU 115 HG2 -0.09 0.06 0.03 -0.04 2.34 2.29 1uqzA1 GLU 115 HG3 -0.07 0.03 0.01 -0.04 2.34 2.26 1uqzA1 VAL 116 H -0.36 0.38 -0.47 -0.55 8.24 7.25 1uqzA1 VAL 116 HA -0.42 0.10 0.48 -0.75 4.13 3.53 1uqzA1 VAL 116 HB -1.60 0.07 0.02 -0.04 2.12 0.58 1uqzA1 VAL 116 HG13 -1.62 -0.01 -0.12 -0.04 0.97 -0.82 1uqzA1 VAL 116 HG23 -0.91 -0.03 -0.01 -0.04 0.95 -0.04 1uqzA1 PHE 117 H -0.31 0.38 -0.19 -0.55 8.34 7.67 1uqzA1 PHE 117 HA -0.28 0.14 0.65 -0.75 4.62 4.38 1uqzA1 PHE 117 HB2 -0.35 0.09 0.03 -0.04 3.15 2.87 1uqzA1 PHE 117 HB3 -0.30 -0.05 0.03 -0.04 3.06 2.69 1uqzA1 PHE 117 HD2 -0.48 0.07 -0.08 -0.04 7.28 6.75 1uqzA1 PHE 117 HE2 -1.76 0.03 -0.13 -0.04 7.38 5.48 1uqzA1 PHE 117 HZ -1.75 0.05 -0.06 -0.04 7.32 5.51 1uqzA1 LYS 118 H -0.09 0.31 0.00 -0.55 8.42 8.09 1uqzA1 LYS 118 HA 0.01 0.21 0.97 -0.75 4.32 4.75 1uqzA1 LYS 118 HB2 -0.09 -0.05 -0.08 -0.04 1.87 1.61 1uqzA1 LYS 118 HB3 -0.11 0.09 -0.13 -0.04 1.79 1.60 1uqzA1 LYS 118 HG2 -0.18 0.10 -0.29 -0.04 1.46 1.05 1uqzA1 LYS 118 HG3 -0.12 -0.16 -0.29 -0.04 1.46 0.86 1uqzA1 LYS 118 HD2 -0.19 -0.11 -0.03 -0.04 1.69 1.32 1uqzA1 LYS 118 HD3 -0.21 0.06 -0.03 -0.04 1.68 1.46 1uqzA1 LYS 118 HE2 -0.61 0.05 -0.04 -0.04 2.99 2.35 1uqzA1 LYS 118 HE3 -0.90 -0.10 -0.02 -0.04 2.99 1.93 1uqzA1 ASN 119 H -0.04 0.56 0.13 -0.55 8.53 8.63 1uqzA1 ASN 119 HA -0.04 0.15 0.70 -0.75 4.76 4.81 1uqzA1 ASN 119 HB2 -0.04 -0.08 0.04 -0.04 2.88 2.75 1uqzA1 ASN 119 HB3 -0.03 -0.07 0.12 -0.04 2.79 2.76 1uqzA1 ASN 119 HD21 -0.01 0.02 -0.17 -0.04 7.03 6.83 1uqzA1 ASN 119 HD22 -0.02 -0.06 -0.15 -0.04 7.74 7.47 1uqzA1 ALA 120 H -0.04 0.18 0.12 -0.55 8.40 8.11 1uqzA1 ALA 120 HA -0.05 0.12 0.31 -0.75 4.34 3.97 1uqzA1 ALA 120 HB3 -0.04 0.02 0.09 -0.04 1.41 1.44 1uqzA1 ASP 121 H -0.05 -0.00 -0.38 -0.55 8.40 7.42 1uqzA1 ASP 121 HA -0.04 0.18 0.52 -0.75 4.63 4.53 1uqzA1 ASP 121 HB2 -0.04 0.06 0.12 -0.04 2.71 2.81 1uqzA1 ASP 121 HB3 -0.03 0.00 0.04 -0.04 2.70 2.67 1uqzA1 GLY 122 H -0.08 0.53 -0.52 -0.55 8.43 7.82 1uqzA1 GLY 122 HA2 -0.13 0.03 0.23 -0.51 4.01 3.64 1uqzA1 GLY 122 HA3 -0.11 0.14 0.64 -0.51 4.01 4.17 1uqzA1 SER 123 H -0.09 -0.05 -0.33 -0.55 8.46 7.44 1uqzA1 SER 123 HA -0.18 0.10 0.37 -0.75 4.49 4.03 1uqzA1 SER 123 HB2 -0.04 0.09 0.06 -0.04 3.95 4.01 1uqzA1 SER 123 HB3 -0.06 0.02 0.02 -0.04 3.93 3.87 1uqzA1 TYR 124 H -0.05 0.09 0.19 -0.55 8.29 7.96 1uqzA1 TYR 124 HA -0.09 0.24 0.76 -0.75 4.56 4.72 1uqzA1 TYR 124 HB2 -0.05 -0.10 0.15 -0.04 3.06 3.02 1uqzA1 TYR 124 HB3 -0.05 0.22 0.03 -0.04 2.98 3.15 1uqzA1 TYR 124 HD2 -0.10 0.11 0.00 -0.04 7.15 7.12 1uqzA1 TYR 124 HE2 -0.34 -0.04 -0.03 -0.04 6.85 6.40 1uqzA1 ILE 125 H 0.08 0.56 0.22 -0.55 8.25 8.56 1uqzA1 ILE 125 HA 0.02 0.05 0.65 -0.75 4.18 4.15 1uqzA1 ILE 125 HB -0.00 -0.14 0.09 -0.04 1.89 1.79 1uqzA1 ILE 125 HG12 -0.03 0.15 0.02 -0.04 1.49 1.59 1uqzA1 ILE 125 HG13 -0.02 0.07 -0.25 -0.04 1.21 0.96 1uqzA1 ILE 125 HG23 -0.02 0.02 -0.23 -0.04 0.93 0.66 1uqzA1 ILE 125 HD13 -0.08 -0.01 -0.14 -0.04 0.88 0.60 1uqzA1 SER 126 H 0.01 0.05 0.14 -0.55 8.46 8.12 1uqzA1 SER 126 HA 0.02 0.20 0.47 -0.75 4.49 4.42 1uqzA1 SER 126 HB2 0.02 0.00 0.16 -0.04 3.95 4.09 1uqzA1 SER 126 HB3 0.02 0.11 0.15 -0.04 3.93 4.17 1uqzA1 LYS 127 H 0.01 0.22 0.19 -0.55 8.42 8.29 1uqzA1 LYS 127 HA 0.04 0.13 0.43 -0.75 4.32 4.16 1uqzA1 LYS 127 HB2 0.01 0.26 0.20 -0.04 1.87 2.30 1uqzA1 LYS 127 HB3 0.03 -0.08 0.16 -0.04 1.79 1.86 1uqzA1 LYS 127 HG2 0.07 -0.06 -0.15 -0.04 1.46 1.28 1uqzA1 LYS 127 HG3 0.08 -0.03 0.02 -0.04 1.46 1.49 1uqzA1 LYS 127 HD2 0.02 0.16 0.13 -0.04 1.69 1.96 1uqzA1 LYS 127 HD3 0.03 -0.05 0.04 -0.04 1.68 1.66 1uqzA1 LYS 127 HE2 0.06 -0.06 -0.01 -0.04 2.99 2.95 1uqzA1 LYS 127 HE3 0.08 0.02 0.09 -0.04 2.99 3.14 1uqzA1 ALA 128 H 0.03 0.09 -0.10 -0.55 8.40 7.88 1uqzA1 ALA 128 HA 0.06 0.12 0.36 -0.75 4.34 4.12 1uqzA1 ALA 128 HB3 0.03 0.02 0.05 -0.04 1.41 1.47 1uqzA1 ALA 129 H 0.03 0.03 -0.31 -0.55 8.40 7.60 1uqzA1 ALA 129 HA 0.04 0.09 0.43 -0.75 4.34 4.15 1uqzA1 ALA 129 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 1uqzA1 LEU 130 H 0.04 0.48 -0.23 -0.55 8.37 8.11 1uqzA1 LEU 130 HA 0.01 0.10 0.44 -0.75 4.35 4.16 1uqzA1 LEU 130 HB2 -0.01 0.07 0.03 -0.04 1.64 1.69 1uqzA1 LEU 130 HB3 0.10 0.06 0.09 -0.04 1.64 1.84 1uqzA1 LEU 130 HG 0.34 -0.04 -0.15 -0.04 1.64 1.74 1uqzA1 LEU 130 HD13 -0.51 0.01 -0.02 -0.04 0.93 0.37 1uqzA1 LEU 130 HD23 0.05 -0.02 -0.07 -0.04 0.89 0.82 1uqzA1 GLN 131 H 0.11 0.67 -0.10 -0.55 8.47 8.60 1uqzA1 GLN 131 HA 0.21 -0.00 0.40 -0.75 4.36 4.20 1uqzA1 GLN 131 HB2 0.12 -0.00 0.07 -0.04 2.15 2.30 1uqzA1 GLN 131 HB3 0.09 0.09 0.16 -0.04 2.02 2.33 1uqzA1 GLN 131 HG2 0.08 -0.01 -0.04 -0.04 2.40 2.39 1uqzA1 GLN 131 HG3 0.10 -0.00 -0.29 -0.04 2.39 2.15 1uqzA1 GLN 131 HE21 0.09 0.02 -0.04 -0.04 6.97 7.00 1uqzA1 GLN 131 HE22 0.08 0.01 -0.05 -0.04 7.69 7.69 1uqzA1 LYS 132 H 0.10 0.45 -0.29 -0.55 8.42 8.12 1uqzA1 LYS 132 HA 0.09 0.01 0.35 -0.75 4.32 4.02 1uqzA1 LYS 132 HB2 0.07 0.03 0.12 -0.04 1.87 2.05 1uqzA1 LYS 132 HB3 0.07 0.15 0.13 -0.04 1.79 2.10 1uqzA1 LYS 132 HG2 0.08 -0.01 -0.12 -0.04 1.46 1.38 1uqzA1 LYS 132 HG3 0.07 -0.02 0.05 -0.04 1.46 1.51 1uqzA1 LYS 132 HD2 0.05 -0.02 0.00 -0.04 1.69 1.68 1uqzA1 LYS 132 HD3 0.05 -0.00 -0.01 -0.04 1.68 1.68 1uqzA1 LYS 132 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.96 1uqzA1 LYS 132 HE3 0.05 0.00 -0.01 -0.04 2.99 2.99 1uqzA1 LYS 133 H 0.14 0.39 -0.23 -0.55 8.42 8.17 1uqzA1 LYS 133 HA 0.20 0.02 0.45 -0.75 4.32 4.24 1uqzA1 LYS 133 HB2 0.17 0.12 0.18 -0.04 1.87 2.30 1uqzA1 LYS 133 HB3 0.36 -0.06 0.04 -0.04 1.79 2.08 1uqzA1 LYS 133 HG2 0.11 -0.06 0.03 -0.04 1.46 1.50 1uqzA1 LYS 133 HG3 0.06 0.20 0.10 -0.04 1.46 1.78 1uqzA1 LYS 133 HD2 -0.14 0.09 0.07 -0.04 1.69 1.67 1uqzA1 LYS 133 HD3 -0.01 -0.08 0.04 -0.04 1.68 1.59 1uqzA1 LYS 133 HE2 -0.00 -0.07 -0.02 -0.04 2.99 2.86 1uqzA1 LYS 133 HE3 -0.04 -0.08 -0.06 -0.04 2.99 2.77 1uqzA1 MET 134 H 0.32 0.63 -0.08 -0.55 8.47 8.80 1uqzA1 MET 134 HA 0.54 0.00 0.46 -0.75 4.52 4.76 1uqzA1 MET 134 HB2 0.49 -0.01 0.09 -0.04 2.15 2.67 1uqzA1 MET 134 HB3 0.24 0.11 0.12 -0.04 2.03 2.46 1uqzA1 MET 134 HG2 0.12 -0.02 -0.18 -0.04 2.63 2.51 1uqzA1 MET 134 HG3 0.13 -0.03 0.03 -0.04 2.56 2.65 1uqzA1 MET 134 HE3 -0.08 -0.00 0.02 -0.04 2.10 2.00 1uqzA1 GLU 135 H 0.16 0.65 -0.13 -0.55 8.60 8.74 1uqzA1 GLU 135 HA 0.06 -0.00 0.37 -0.75 4.29 3.97 1uqzA1 GLU 135 HB2 0.09 0.11 0.17 -0.04 2.09 2.43 1uqzA1 GLU 135 HB3 0.05 -0.03 0.00 -0.04 1.99 1.98 1uqzA1 GLU 135 HG2 0.06 -0.03 0.01 -0.04 2.34 2.34 1uqzA1 GLU 135 HG3 0.10 0.12 0.05 -0.04 2.34 2.57 1uqzA1 GLU 136 H 0.14 0.57 -0.12 -0.55 8.60 8.64 1uqzA1 GLU 136 HA 0.07 0.00 0.37 -0.75 4.29 3.98 1uqzA1 GLU 136 HB2 0.12 0.00 0.12 -0.04 2.09 2.29 1uqzA1 GLU 136 HB3 0.18 0.10 0.20 -0.04 1.99 2.42 1uqzA1 GLU 136 HG2 0.30 -0.00 -0.22 -0.04 2.34 2.37 1uqzA1 GLU 136 HG3 0.13 0.00 0.03 -0.04 2.34 2.45 1uqzA1 HIS 137 H 0.19 0.58 -0.17 -0.55 8.41 8.46 1uqzA1 HIS 137 HA 0.17 -0.00 0.37 -0.75 4.63 4.41 1uqzA1 HIS 137 HB2 -0.71 0.07 0.16 -0.04 3.26 2.74 1uqzA1 HIS 137 HB3 -0.21 0.06 0.21 -0.04 3.20 3.22 1uqzA1 HIS 137 HD2 -0.18 0.04 -0.02 -0.04 6.97 6.77 1uqzA1 HIS 137 HE1 -1.03 -0.01 0.01 -0.04 7.75 6.67 1uqzA1 ILE 138 H 0.05 0.69 -0.01 -0.55 8.25 8.44 1uqzA1 ILE 138 HA -0.24 -0.05 0.42 -0.75 4.18 3.56 1uqzA1 ILE 138 HB -0.05 0.09 0.08 -0.04 1.89 1.96 1uqzA1 ILE 138 HG12 -0.15 -0.07 0.02 -0.04 1.49 1.24 1uqzA1 ILE 138 HG13 0.04 0.08 0.08 -0.04 1.21 1.38 1uqzA1 ILE 138 HG23 -0.22 -0.01 -0.20 -0.04 0.93 0.46 1uqzA1 ILE 138 HD13 -0.10 0.01 0.01 -0.04 0.88 0.76 1uqzA1 THR 139 H -0.03 0.64 -0.09 -0.55 8.28 8.25 1uqzA1 THR 139 HA -0.08 0.04 0.35 -0.75 4.39 3.94 1uqzA1 THR 139 HB -0.03 0.04 0.12 -0.04 4.32 4.41 1uqzA1 THR 139 HG23 -0.05 -0.02 -0.04 -0.04 1.22 1.07 1uqzA1 THR 140 H -0.09 0.54 -0.25 -0.55 8.28 7.93 1uqzA1 THR 140 HA -0.24 0.04 0.49 -0.75 4.39 3.92 1uqzA1 THR 140 HB -0.32 0.07 0.19 -0.04 4.32 4.22 1uqzA1 THR 140 HG23 -0.93 -0.04 -0.08 -0.04 1.22 0.13 1uqzA1 LEU 141 H -0.14 0.71 0.07 -0.55 8.37 8.45 1uqzA1 LEU 141 HA 0.19 0.01 0.42 -0.75 4.35 4.21 1uqzA1 LEU 141 HB2 0.06 -0.02 0.11 -0.04 1.64 1.75 1uqzA1 LEU 141 HB3 -0.27 0.07 0.17 -0.04 1.64 1.56 1uqzA1 LEU 141 HG 0.20 -0.01 -0.24 -0.04 1.64 1.55 1uqzA1 LEU 141 HD13 0.65 -0.03 -0.01 -0.04 0.93 1.50 1uqzA1 LEU 141 HD23 0.12 -0.01 -0.06 -0.04 0.89 0.90 1uqzA1 ALA 142 H -0.23 0.51 0.08 -0.55 8.40 8.21 1uqzA1 ALA 142 HA 0.22 -0.01 0.33 -0.75 4.34 4.13 1uqzA1 ALA 142 HB3 -0.34 0.02 0.03 -0.04 1.41 1.08 1uqzA1 GLY 143 H -0.12 0.27 -0.57 -0.55 8.43 7.46 1uqzA1 GLY 143 HA2 -0.06 0.05 0.42 -0.51 4.01 3.92 1uqzA1 GLY 143 HA3 -0.12 0.22 0.34 -0.51 4.01 3.94 1uqzA1 ARG 144 H -0.28 0.48 -0.18 -0.55 8.46 7.93 1uqzA1 ARG 144 HA -0.36 -0.01 0.31 -0.75 4.34 3.53 1uqzA1 ARG 144 HB2 -0.79 0.11 0.18 -0.04 1.90 1.36 1uqzA1 ARG 144 HB3 -1.08 0.04 0.11 -0.04 1.80 0.83 1uqzA1 ARG 144 HG2 -0.86 0.01 -0.10 -0.04 1.67 0.67 1uqzA1 ARG 144 HG3 -0.79 -0.03 0.06 -0.04 1.67 0.86 1uqzA1 ARG 144 HD2 -2.84 -0.01 -0.01 -0.04 3.22 0.32 1uqzA1 ARG 144 HD3 -1.99 -0.02 -0.05 -0.04 3.22 1.11 1uqzA1 TYR 145 H -0.04 0.30 -0.40 -0.55 8.29 7.59 1uqzA1 TYR 145 HA -0.01 0.19 0.73 -0.75 4.56 4.72 1uqzA1 TYR 145 HB2 0.23 0.07 0.02 -0.04 3.06 3.33 1uqzA1 TYR 145 HB3 0.07 -0.15 0.11 -0.04 2.98 2.97 1uqzA1 TYR 145 HD2 0.16 0.08 -0.11 -0.04 7.15 7.23 1uqzA1 TYR 145 HE2 0.19 -0.04 -0.09 -0.04 6.85 6.87 1uqzA1 LYS 146 H 0.05 0.39 -0.38 -0.55 8.42 7.93 1uqzA1 LYS 146 HA 0.13 -0.04 0.43 -0.75 4.32 4.08 1uqzA1 LYS 146 HB2 0.02 0.11 0.19 -0.04 1.87 2.16 1uqzA1 LYS 146 HB3 0.01 0.01 0.15 -0.04 1.79 1.92 1uqzA1 LYS 146 HG2 0.04 -0.07 -0.12 -0.04 1.46 1.27 1uqzA1 LYS 146 HG3 0.03 0.06 0.17 -0.04 1.46 1.68 1uqzA1 LYS 146 HD2 0.00 -0.01 0.06 -0.04 1.69 1.71 1uqzA1 LYS 146 HD3 -0.01 0.03 0.08 -0.04 1.68 1.74 1uqzA1 LYS 146 HE2 0.00 0.01 -0.11 -0.04 2.99 2.85 1uqzA1 LYS 146 HE3 0.01 -0.05 -0.08 -0.04 2.99 2.83 1uqzA1 GLY 147 H 0.08 0.13 0.16 -0.55 8.43 8.26 1uqzA1 GLY 147 HA2 0.03 -0.01 0.31 -0.51 4.01 3.83 1uqzA1 GLY 147 HA3 0.03 0.08 0.42 -0.51 4.01 4.03 1uqzA1 LYS 148 H 0.08 0.59 -0.53 -0.55 8.42 8.00 1uqzA1 LYS 148 HA -0.00 0.14 0.76 -0.75 4.32 4.46 1uqzA1 LYS 148 HB2 0.08 -0.02 0.08 -0.04 1.87 1.98 1uqzA1 LYS 148 HB3 -0.01 -0.08 -0.01 -0.04 1.79 1.65 1uqzA1 LYS 148 HG2 0.03 -0.02 -0.11 -0.04 1.46 1.32 1uqzA1 LYS 148 HG3 0.08 0.20 -0.17 -0.04 1.46 1.52 1uqzA1 LYS 148 HD2 0.20 -0.06 -0.01 -0.04 1.69 1.78 1uqzA1 LYS 148 HD3 0.04 -0.06 -0.04 -0.04 1.68 1.58 1uqzA1 LYS 148 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 1uqzA1 LYS 148 HE3 0.06 0.21 0.05 -0.04 2.99 3.26 1uqzA1 LEU 149 H 0.05 0.39 0.12 -0.55 8.37 8.38 1uqzA1 LEU 149 HA -0.15 0.07 0.79 -0.75 4.35 4.30 1uqzA1 LEU 149 HB2 -0.08 0.02 0.06 -0.04 1.64 1.59 1uqzA1 LEU 149 HB3 -0.43 0.04 -0.02 -0.04 1.64 1.18 1uqzA1 LEU 149 HG -0.07 0.03 -0.02 -0.04 1.64 1.54 1uqzA1 LEU 149 HD13 -0.43 -0.03 -0.05 -0.04 0.93 0.37 1uqzA1 LEU 149 HD23 -0.19 -0.00 -0.24 -0.04 0.89 0.42 1uqzA1 ALA 150 H -0.25 0.22 0.29 -0.55 8.40 8.12 1uqzA1 ALA 150 HA -0.03 0.13 0.38 -0.75 4.34 4.06 1uqzA1 ALA 150 HB3 -0.23 0.01 0.09 -0.04 1.41 1.23 1uqzA1 ALA 151 H -0.22 0.34 0.08 -0.55 8.40 8.06 1uqzA1 ALA 151 HA 0.13 0.17 0.91 -0.75 4.34 4.79 1uqzA1 ALA 151 HB3 0.09 -0.00 -0.10 -0.04 1.41 1.36 1uqzA1 TRP 152 H 0.21 0.65 0.25 -0.55 7.97 8.53 1uqzA1 TRP 152 HA 0.00 0.14 0.83 -0.75 4.62 4.83 1uqzA1 TRP 152 HB2 -0.02 0.05 -0.06 -0.04 3.23 3.15 1uqzA1 TRP 152 HB3 -0.07 -0.06 -0.36 -0.04 3.23 2.70 1uqzA1 TRP 152 HD1 0.02 0.07 -0.23 -0.04 7.22 7.04 1uqzA1 TRP 152 HE1 0.07 0.09 -0.10 -0.04 10.20 10.22 1uqzA1 TRP 152 HE3 -0.02 0.12 -0.28 -0.04 7.59 7.36 1uqzA1 TRP 152 HZ2 0.21 0.10 -0.20 -0.04 7.44 7.51 1uqzA1 TRP 152 HZ3 0.04 -0.06 -0.47 -0.04 7.13 6.60 1uqzA1 TRP 152 HH2 0.15 0.04 -0.17 -0.04 7.19 7.17 1uqzA1 ASP 153 H 0.17 0.74 0.13 -0.55 8.40 8.89 1uqzA1 ASP 153 HA 0.01 0.13 0.69 -0.75 4.63 4.71 1uqzA1 ASP 153 HB2 0.13 -0.03 0.22 -0.04 2.71 2.99 1uqzA1 ASP 153 HB3 -0.06 -0.06 -0.11 -0.04 2.70 2.43 1uqzA1 VAL 154 H -0.12 0.59 0.21 -0.55 8.24 8.38 1uqzA1 VAL 154 HA -0.24 0.01 0.43 -0.75 4.13 3.58 1uqzA1 VAL 154 HB -1.52 0.05 0.10 -0.04 2.12 0.71 1uqzA1 VAL 154 HG13 -0.81 0.00 -0.29 -0.04 0.97 -0.17 1uqzA1 VAL 154 HG23 -0.31 0.04 -0.02 -0.04 0.95 0.62 1uqzA1 VAL 155 H -0.16 0.32 0.21 -0.55 8.24 8.05 1uqzA1 VAL 155 HA -0.04 0.39 0.95 -0.75 4.13 4.68 1uqzA1 VAL 155 HB 0.37 -0.04 0.10 -0.04 2.12 2.50 1uqzA1 VAL 155 HG13 0.23 -0.02 -0.15 -0.04 0.97 0.99 1uqzA1 VAL 155 HG23 -0.13 -0.01 -0.11 -0.04 0.95 0.66 1uqzA1 ASN 156 H 0.04 0.57 0.26 -0.55 8.53 8.85 1uqzA1 ASN 156 HA -0.39 0.22 0.91 -0.75 4.76 4.74 1uqzA1 ASN 156 HB2 -0.53 0.02 -0.13 -0.04 2.88 2.20 1uqzA1 ASN 156 HB3 -1.02 -0.08 0.05 -0.04 2.79 1.70 1uqzA1 ASN 156 HD21 -1.05 0.00 -0.12 -0.04 7.03 5.83 1uqzA1 ASN 156 HD22 -3.26 -0.02 -0.11 -0.04 7.74 4.31 1uqzA1 GLU 157 H -0.30 0.69 0.38 -0.55 8.60 8.82 1uqzA1 GLU 157 HA 0.01 -0.03 0.47 -0.75 4.29 3.99 1uqzA1 GLU 157 HB2 0.70 0.07 -0.33 -0.04 2.09 2.48 1uqzA1 GLU 157 HB3 0.48 0.02 0.14 -0.04 1.99 2.59 1uqzA1 GLU 157 HG2 0.20 -0.11 0.10 -0.04 2.34 2.49 1uqzA1 GLU 157 HG3 -0.05 0.01 -0.06 -0.04 2.34 2.20 1uqzA1 ALA 158 H 0.34 0.12 0.00 -0.55 8.40 8.31 1uqzA1 ALA 158 HA 0.26 0.16 0.63 -0.75 4.34 4.64 1uqzA1 ALA 158 HB3 0.31 0.02 -0.02 -0.04 1.41 1.68 1uqzA1 VAL 159 H 0.10 0.07 -0.11 -0.55 8.24 7.74 1uqzA1 VAL 159 HA -0.05 0.12 0.81 -0.75 4.13 4.26 1uqzA1 VAL 159 HB -0.01 -0.06 0.03 -0.04 2.12 2.05 1uqzA1 VAL 159 HG13 -0.04 0.08 -0.22 -0.04 0.97 0.75 1uqzA1 VAL 159 HG23 -0.03 -0.01 -0.18 -0.04 0.95 0.69 1uqzA1 GLY 160 H -0.07 0.71 0.09 -0.55 8.43 8.62 1uqzA1 GLY 160 HA2 -0.04 0.09 0.46 -0.51 4.01 4.01 1uqzA1 GLY 160 HA3 -0.04 0.00 0.22 -0.51 4.01 3.68 1uqzA1 ASP 161 H 0.02 0.15 0.14 -0.55 8.40 8.17 1uqzA1 ASP 161 HA -0.01 0.17 0.46 -0.75 4.63 4.49 1uqzA1 ASP 161 HB2 0.07 -0.00 0.13 -0.04 2.71 2.87 1uqzA1 ASP 161 HB3 0.06 0.06 0.12 -0.04 2.70 2.89 1uqzA1 ASP 162 H 0.00 0.01 -0.28 -0.55 8.40 7.58 1uqzA1 ASP 162 HA 0.01 0.21 0.65 -0.75 4.63 4.75 1uqzA1 ASP 162 HB2 0.01 0.07 0.12 -0.04 2.71 2.87 1uqzA1 ASP 162 HB3 0.01 0.01 0.04 -0.04 2.70 2.73 1uqzA1 LEU 163 H -0.02 0.42 -0.60 -0.55 8.37 7.63 1uqzA1 LEU 163 HA -0.02 0.07 0.17 -0.75 4.35 3.82 1uqzA1 LEU 163 HB2 -0.01 0.14 0.04 -0.04 1.64 1.77 1uqzA1 LEU 163 HB3 -0.01 -0.05 0.05 -0.04 1.64 1.59 1uqzA1 LEU 163 HG -0.00 0.02 -0.56 -0.04 1.64 1.06 1uqzA1 LEU 163 HD13 -0.00 0.00 -0.08 -0.04 0.93 0.81 1uqzA1 LEU 163 HD23 -0.01 0.01 -0.21 -0.04 0.89 0.64 1uqzA1 LYS 164 H -0.02 -0.06 -0.63 -0.55 8.42 7.16 1uqzA1 LYS 164 HA -0.04 0.19 0.75 -0.75 4.32 4.48 1uqzA1 LYS 164 HB2 -0.02 -0.07 -0.07 -0.04 1.87 1.66 1uqzA1 LYS 164 HB3 -0.03 0.01 0.08 -0.04 1.79 1.81 1uqzA1 LYS 164 HG2 -0.00 0.03 -0.02 -0.04 1.46 1.43 1uqzA1 LYS 164 HG3 -0.01 0.10 -0.14 -0.04 1.46 1.36 1uqzA1 MET 165 H -0.12 0.13 0.09 -0.55 8.47 8.03 1uqzA1 MET 165 HA -0.19 0.09 0.56 -0.75 4.52 4.23 1uqzA1 MET 165 HB2 -0.82 -0.02 0.05 -0.04 2.15 1.32 1uqzA1 MET 165 HB3 -0.91 0.08 0.07 -0.04 2.03 1.23 1uqzA1 MET 165 HG2 -0.13 -0.02 0.09 -0.04 2.63 2.52 1uqzA1 MET 165 HG3 -0.20 -0.01 0.03 -0.04 2.56 2.34 1uqzA1 MET 165 HE3 -0.11 0.04 0.02 -0.04 2.10 2.01 1uqzA1 ARG 166 H -0.13 0.71 0.23 -0.55 8.46 8.72 1uqzA1 ARG 166 HA -0.10 -0.04 0.40 -0.75 4.34 3.84 1uqzA1 ARG 166 HB2 -0.08 0.02 -0.41 -0.04 1.90 1.39 1uqzA1 ARG 166 HB3 -0.07 0.02 0.03 -0.04 1.80 1.74 1uqzA1 ARG 166 HG2 -0.25 -0.09 -0.34 -0.04 1.67 0.95 1uqzA1 ARG 166 HG3 -0.19 -0.05 -0.06 -0.04 1.67 1.34 1uqzA1 ARG 166 HD2 -0.53 0.02 0.02 -0.04 3.22 2.69 1uqzA1 ARG 166 HD3 -1.17 -0.05 -0.06 -0.04 3.22 1.90 1uqzA1 ASP 167 H -0.08 0.11 0.09 -0.55 8.40 7.97 1uqzA1 ASP 167 HA 0.09 0.13 0.38 -0.75 4.63 4.48 1uqzA1 ASP 167 HB2 0.03 0.00 0.13 -0.04 2.71 2.83 1uqzA1 ASP 167 HB3 0.01 0.04 0.10 -0.04 2.70 2.81 1uqzA1 SER 168 H -0.06 0.44 -0.30 -0.55 8.46 7.99 1uqzA1 SER 168 HA -0.32 0.19 0.55 -0.75 4.49 4.16 1uqzA1 SER 168 HB2 -0.22 -0.04 0.13 -0.04 3.95 3.78 1uqzA1 SER 168 HB3 -0.23 0.07 0.01 -0.04 3.93 3.74 1uqzA1 HIS 169 H -0.86 0.21 0.16 -0.55 8.41 7.37 1uqzA1 HIS 169 HA -0.42 0.14 0.53 -0.75 4.63 4.13 1uqzA1 HIS 169 HB2 -2.15 -0.00 0.05 -0.04 3.26 1.12 1uqzA1 HIS 169 HB3 -0.78 0.08 0.05 -0.04 3.20 2.51 1uqzA1 HIS 169 HD2 -0.57 0.03 0.04 -0.04 6.97 6.43 1uqzA1 HIS 169 HE1 -0.05 0.04 0.01 -0.04 7.75 7.71 1uqzA1 TRP 170 H -0.65 0.09 -0.15 -0.55 7.97 6.72 1uqzA1 TRP 170 HA -0.19 0.13 0.39 -0.75 4.62 4.19 1uqzA1 TRP 170 HB2 -0.86 -0.09 -0.03 -0.04 3.23 2.22 1uqzA1 TRP 170 HB3 -1.41 0.04 -0.13 -0.04 3.23 1.69 1uqzA1 TRP 170 HD1 -0.16 -0.10 -0.26 -0.04 7.22 6.66 1uqzA1 TRP 170 HE1 0.11 0.35 -0.08 -0.04 10.20 10.54 1uqzA1 TRP 170 HE3 0.11 -0.04 -0.01 -0.04 7.59 7.60 1uqzA1 TRP 170 HZ2 -0.16 0.06 0.04 -0.04 7.44 7.34 1uqzA1 TRP 170 HZ3 0.14 0.04 -0.06 -0.04 7.13 7.21 1uqzA1 TRP 170 HH2 0.15 0.05 -0.03 -0.04 7.19 7.32 1uqzA1 TYR 171 H -0.08 0.08 -0.36 -0.55 8.29 7.38 1uqzA1 TYR 171 HA 0.15 0.10 0.34 -0.75 4.56 4.40 1uqzA1 TYR 171 HB2 0.07 -0.03 0.06 -0.04 3.06 3.12 1uqzA1 TYR 171 HB3 -0.03 0.07 0.13 -0.04 2.98 3.10 1uqzA1 TYR 171 HD2 0.22 0.02 -0.21 -0.04 7.15 7.13 1uqzA1 TYR 171 HE2 0.07 -0.02 -0.08 -0.04 6.85 6.77 1uqzA1 LYS 172 H -0.06 0.54 -0.09 -0.55 8.42 8.26 1uqzA1 LYS 172 HA -0.13 0.03 0.37 -0.75 4.32 3.83 1uqzA1 LYS 172 HB2 -0.19 0.02 0.11 -0.04 1.87 1.78 1uqzA1 LYS 172 HB3 -0.05 -0.00 -0.00 -0.04 1.79 1.69 1uqzA1 LYS 172 HG2 0.06 -0.03 -0.01 -0.04 1.46 1.44 1uqzA1 LYS 172 HG3 0.07 -0.03 -0.09 -0.04 1.46 1.36 1uqzA1 LYS 172 HD2 0.07 0.09 -0.13 -0.04 1.69 1.69 1uqzA1 LYS 172 HD3 0.21 -0.03 -0.12 -0.04 1.68 1.70 1uqzA1 LYS 172 HE2 0.24 -0.00 -0.02 -0.04 2.99 3.17 1uqzA1 LYS 172 HE3 0.10 -0.02 -0.02 -0.04 2.99 3.02 1uqzA1 ILE 173 H -0.26 0.47 -0.25 -0.55 8.25 7.65 1uqzA1 ILE 173 HA -0.19 0.08 0.54 -0.75 4.18 3.86 1uqzA1 ILE 173 HB -0.14 0.05 0.09 -0.04 1.89 1.86 1uqzA1 ILE 173 HG12 -0.56 0.00 -0.01 -0.04 1.49 0.89 1uqzA1 ILE 173 HG13 -0.91 -0.02 0.04 -0.04 1.21 0.28 1uqzA1 ILE 173 HG23 -0.05 -0.02 -0.19 -0.04 0.93 0.63 1uqzA1 ILE 173 HD13 -0.27 -0.00 0.02 -0.04 0.88 0.58 1uqzA1 MET 174 H -0.00 0.41 -0.03 -0.55 8.47 8.30 1uqzA1 MET 174 HA 0.05 0.17 0.79 -0.75 4.52 4.78 1uqzA1 MET 174 HB2 0.32 0.11 0.07 -0.04 2.15 2.61 1uqzA1 MET 174 HB3 0.21 -0.12 -0.01 -0.04 2.03 2.07 1uqzA1 MET 174 HG2 0.16 -0.02 -0.12 -0.04 2.63 2.61 1uqzA1 MET 174 HG3 0.22 0.04 -0.02 -0.04 2.56 2.76 1uqzA1 MET 174 HE3 0.21 -0.00 -0.12 -0.04 2.10 2.15 1uqzA1 GLY 175 H -0.16 0.54 0.08 -0.55 8.43 8.33 1uqzA1 GLY 175 HA2 -0.57 0.12 0.38 -0.51 4.01 3.42 1uqzA1 GLY 175 HA3 -0.10 0.08 0.63 -0.51 4.01 4.11 1uqzA1 ASP 176 H 0.11 0.22 0.17 -0.55 8.40 8.35 1uqzA1 ASP 176 HA 0.22 0.05 0.39 -0.75 4.63 4.53 1uqzA1 ASP 176 HB2 0.03 0.01 0.15 -0.04 2.71 2.86 1uqzA1 ASP 176 HB3 0.19 0.00 0.12 -0.04 2.70 2.98 1uqzA1 ASP 177 H 0.09 0.23 -0.48 -0.55 8.40 7.69 1uqzA1 ASP 177 HA 0.10 0.04 0.42 -0.75 4.63 4.45 1uqzA1 ASP 177 HB2 0.10 0.33 0.05 -0.04 2.71 3.14 1uqzA1 ASP 177 HB3 0.12 -0.02 -0.04 -0.04 2.70 2.71 1uqzA1 PHE 178 H 0.34 0.54 -0.41 -0.55 8.34 8.25 1uqzA1 PHE 178 HA 0.09 0.06 0.32 -0.75 4.62 4.34 1uqzA1 PHE 178 HB2 0.16 -0.02 0.00 -0.04 3.15 3.24 1uqzA1 PHE 178 HB3 0.22 0.14 -0.02 -0.04 3.06 3.36 1uqzA1 PHE 178 HD2 -0.08 0.17 -0.19 -0.04 7.28 7.15 1uqzA1 PHE 178 HE2 0.06 0.02 -0.13 -0.04 7.38 7.29 1uqzA1 PHE 178 HZ 0.12 -0.02 -0.07 -0.04 7.32 7.31 1uqzA1 ILE 179 H -0.46 0.28 -0.32 -0.55 8.25 7.20 1uqzA1 ILE 179 HA -0.32 0.06 0.44 -0.75 4.18 3.61 1uqzA1 ILE 179 HB -0.24 0.12 0.12 -0.04 1.89 1.85 1uqzA1 ILE 179 HG12 -0.87 -0.03 -0.07 -0.04 1.49 0.48 1uqzA1 ILE 179 HG13 -1.62 -0.06 -0.02 -0.04 1.21 -0.53 1uqzA1 ILE 179 HG23 -0.02 0.00 -0.14 -0.04 0.93 0.73 1uqzA1 ILE 179 HD13 -0.24 -0.00 -0.03 -0.04 0.88 0.57 1uqzA1 TYR 180 H 0.07 0.40 0.05 -0.55 8.29 8.26 1uqzA1 TYR 180 HA -0.02 0.08 0.39 -0.75 4.56 4.25 1uqzA1 TYR 180 HB2 -0.05 0.00 0.07 -0.04 3.06 3.05 1uqzA1 TYR 180 HB3 -0.01 -0.03 0.09 -0.04 2.98 2.98 1uqzA1 TYR 180 HD2 -0.03 -0.03 -0.13 -0.04 7.15 6.91 1uqzA1 TYR 180 HE2 -0.02 0.02 -0.24 -0.04 6.85 6.57 1uqzA1 ASN 181 H 0.15 0.68 -0.19 -0.55 8.53 8.62 1uqzA1 ASN 181 HA 0.06 0.06 0.46 -0.75 4.76 4.59 1uqzA1 ASN 181 HB2 0.12 0.08 0.06 -0.04 2.88 3.10 1uqzA1 ASN 181 HB3 0.09 -0.04 0.00 -0.04 2.79 2.80 1uqzA1 ASN 181 HD21 0.12 -0.04 -0.03 -0.04 7.03 7.04 1uqzA1 ASN 181 HD22 0.13 -0.03 -0.05 -0.04 7.74 7.75 1uqzA1 ALA 182 H -0.01 0.38 -0.28 -0.55 8.40 7.95 1uqzA1 ALA 182 HA -0.09 -0.01 0.36 -0.75 4.34 3.85 1uqzA1 ALA 182 HB3 -0.18 0.03 0.09 -0.04 1.41 1.31 1uqzA1 PHE 183 H 0.10 0.51 -0.15 -0.55 8.34 8.24 1uqzA1 PHE 183 HA -0.11 -0.03 0.46 -0.75 4.62 4.18 1uqzA1 PHE 183 HB2 -0.23 0.04 0.12 -0.04 3.15 3.04 1uqzA1 PHE 183 HB3 -0.19 0.30 0.05 -0.04 3.06 3.17 1uqzA1 PHE 183 HD2 -0.13 0.20 0.01 -0.04 7.28 7.31 1uqzA1 PHE 183 HE2 -0.03 -0.10 -0.22 -0.04 7.38 6.99 1uqzA1 PHE 183 HZ 0.05 -0.06 -0.33 -0.04 7.32 6.94 1uqzA1 THR 184 H -0.11 0.45 -0.13 -0.55 8.28 7.94 1uqzA1 THR 184 HA -0.09 0.08 0.40 -0.75 4.39 4.02 1uqzA1 THR 184 HB -0.09 -0.01 0.18 -0.04 4.32 4.36 1uqzA1 THR 184 HG23 -0.03 -0.01 -0.06 -0.04 1.22 1.08 1uqzA1 LEU 185 H -0.05 0.67 -0.11 -0.55 8.37 8.34 1uqzA1 LEU 185 HA -0.03 0.01 0.40 -0.75 4.35 3.98 1uqzA1 LEU 185 HB2 -0.06 0.11 0.13 -0.04 1.64 1.78 1uqzA1 LEU 185 HB3 -0.05 -0.07 -0.07 -0.04 1.64 1.41 1uqzA1 LEU 185 HG 0.01 0.04 0.04 -0.04 1.64 1.69 1uqzA1 LEU 185 HD13 0.04 -0.02 -0.17 -0.04 0.93 0.73 1uqzA1 LEU 185 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 1uqzA1 ALA 186 H -0.13 0.63 -0.10 -0.55 8.40 8.25 1uqzA1 ALA 186 HA -0.17 -0.03 0.38 -0.75 4.34 3.76 1uqzA1 ALA 186 HB3 -0.22 0.00 0.07 -0.04 1.41 1.22 1uqzA1 ASN 187 H -0.03 0.54 -0.30 -0.55 8.53 8.20 1uqzA1 ASN 187 HA 0.06 0.10 0.24 -0.75 4.76 4.41 1uqzA1 ASN 187 HB2 0.05 0.01 0.08 -0.04 2.88 2.98 1uqzA1 ASN 187 HB3 0.00 0.10 0.12 -0.04 2.79 2.97 1uqzA1 ASN 187 HD21 0.13 0.02 0.06 -0.04 7.03 7.19 1uqzA1 ASN 187 HD22 0.16 0.04 0.04 -0.04 7.74 7.95 1uqzA1 GLU 188 H -0.02 0.41 -0.20 -0.55 8.60 8.25 1uqzA1 GLU 188 HA 0.00 0.03 0.51 -0.75 4.29 4.08 1uqzA1 GLU 188 HB2 -0.02 0.07 0.13 -0.04 2.09 2.23 1uqzA1 GLU 188 HB3 -0.01 -0.08 -0.01 -0.04 1.99 1.85 1uqzA1 GLU 188 HG2 0.00 -0.05 0.02 -0.04 2.34 2.27 1uqzA1 GLU 188 HG3 -0.01 0.18 0.05 -0.04 2.34 2.52 1uqzA1 VAL 189 H -0.03 0.39 -0.29 -0.55 8.24 7.76 1uqzA1 VAL 189 HA -0.02 0.03 0.49 -0.75 4.13 3.87 1uqzA1 VAL 189 HB -0.08 0.03 0.04 -0.04 2.12 2.07 1uqzA1 VAL 189 HG13 -0.06 -0.01 -0.24 -0.04 0.97 0.62 1uqzA1 VAL 189 HG23 -0.06 0.01 -0.09 -0.04 0.95 0.77 1uqzA1 ASP 190 H 0.01 0.66 -0.08 -0.55 8.40 8.44 1uqzA1 ASP 190 HA 0.04 0.20 0.81 -0.75 4.63 4.92 1uqzA1 ASP 190 HB2 0.09 0.09 -0.04 -0.04 2.71 2.81 1uqzA1 ASP 190 HB3 0.13 -0.01 0.16 -0.04 2.70 2.94 1uqzA1 PRO 191 HA 0.06 0.20 0.47 -0.51 4.44 4.66 1uqzA1 PRO 191 HB2 0.03 -0.06 -0.02 -0.04 2.28 2.19 1uqzA1 PRO 191 HB3 0.03 -0.01 0.12 -0.04 2.02 2.12 1uqzA1 PRO 191 HG2 0.02 -0.05 0.04 -0.04 2.03 1.99 1uqzA1 PRO 191 HG3 0.02 0.19 0.05 -0.04 2.03 2.25 1uqzA1 PRO 191 HD2 0.02 -0.00 0.08 -0.04 3.68 3.74 1uqzA1 PRO 191 HD3 0.02 0.29 -0.42 -0.04 3.65 3.50 1uqzA1 LYS 192 H 0.05 -0.00 -0.44 -0.55 8.42 7.47 1uqzA1 LYS 192 HA 0.01 0.17 0.68 -0.75 4.32 4.42 1uqzA1 LYS 192 HB2 0.04 -0.05 0.02 -0.04 1.87 1.84 1uqzA1 LYS 192 HB3 0.03 0.02 0.05 -0.04 1.79 1.85 1uqzA1 LYS 192 HG2 0.02 0.02 -0.01 -0.04 1.46 1.45 1uqzA1 LYS 192 HG3 0.02 0.00 -0.15 -0.04 1.46 1.29 1uqzA1 LYS 192 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.62 1uqzA1 LYS 192 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 1uqzA1 LYS 192 HE2 0.02 0.03 0.00 -0.04 2.99 3.00 1uqzA1 LYS 192 HE3 0.01 -0.01 0.00 -0.04 2.99 2.96 1uqzA1 ALA 193 H 0.09 0.33 -0.20 -0.55 8.40 8.07 1uqzA1 ALA 193 HA 0.11 0.20 0.38 -0.75 4.34 4.27 1uqzA1 ALA 193 HB3 0.23 -0.02 -0.08 -0.04 1.41 1.49 1uqzA1 HIS 194 H 0.19 0.66 0.43 -0.55 8.41 9.14 1uqzA1 HIS 194 HA -0.06 0.09 0.69 -0.75 4.63 4.60 1uqzA1 HIS 194 HB2 0.04 0.13 0.13 -0.04 3.26 3.53 1uqzA1 HIS 194 HB3 0.10 -0.08 0.21 -0.04 3.20 3.38 1uqzA1 HIS 194 HD2 0.00 -0.12 -0.27 -0.04 6.97 6.54 1uqzA1 HIS 194 HE1 0.18 0.12 -0.09 -0.04 7.75 7.92 1uqzA1 LEU 195 H 0.65 0.22 0.16 -0.55 8.37 8.85 1uqzA1 LEU 195 HA 0.18 0.12 0.69 -0.75 4.35 4.59 1uqzA1 LEU 195 HB2 0.18 -0.09 0.08 -0.04 1.64 1.77 1uqzA1 LEU 195 HB3 0.22 -0.03 0.00 -0.04 1.64 1.80 1uqzA1 LEU 195 HG 0.36 0.23 -0.10 -0.04 1.64 2.09 1uqzA1 LEU 195 HD13 0.12 -0.00 -0.10 -0.04 0.93 0.90 1uqzA1 LEU 195 HD23 0.15 -0.02 -0.31 -0.04 0.89 0.68 1uqzA1 MET 196 H 0.11 0.58 0.46 -0.55 8.47 9.07 1uqzA1 MET 196 HA 0.08 0.39 1.15 -0.75 4.52 5.39 1uqzA1 MET 196 HB2 -0.03 -0.05 -0.05 -0.04 2.15 1.98 1uqzA1 MET 196 HB3 -0.08 -0.01 -0.23 -0.04 2.03 1.66 1uqzA1 MET 196 HG2 -0.11 -0.03 -0.37 -0.04 2.63 2.08 1uqzA1 MET 196 HG3 0.01 0.03 -0.54 -0.04 2.56 2.02 1uqzA1 MET 196 HE3 -0.04 0.02 -0.37 -0.04 2.10 1.67 1uqzA1 TYR 197 H 0.16 0.53 0.37 -0.55 8.29 8.81 1uqzA1 TYR 197 HA 0.15 0.17 0.97 -0.75 4.56 5.09 1uqzA1 TYR 197 HB2 0.02 0.05 0.12 -0.04 3.06 3.21 1uqzA1 TYR 197 HB3 -0.11 0.06 0.19 -0.04 2.98 3.08 1uqzA1 TYR 197 HD2 -0.05 0.03 -0.10 -0.04 7.15 6.99 1uqzA1 TYR 197 HE2 -0.06 -0.05 -0.16 -0.04 6.85 6.54 1uqzA1 ASN 198 H -0.86 0.48 0.34 -0.55 8.53 7.95 1uqzA1 ASN 198 HA -0.38 0.32 1.00 -0.75 4.76 4.95 1uqzA1 ASN 198 HB2 -0.24 0.04 -0.21 -0.04 2.88 2.43 1uqzA1 ASN 198 HB3 -0.35 -0.05 0.07 -0.04 2.79 2.43 1uqzA1 ASN 198 HD21 -0.39 0.01 -0.21 -0.04 7.03 6.39 1uqzA1 ASN 198 HD22 -0.33 -0.04 -0.16 -0.04 7.74 7.17 1uqzA1 ASP 199 H -0.31 0.64 0.34 -0.55 8.40 8.52 1uqzA1 ASP 199 HA -0.21 0.02 0.62 -0.75 4.63 4.31 1uqzA1 ASP 199 HB2 -0.24 0.02 -0.25 -0.04 2.71 2.20 1uqzA1 ASP 199 HB3 -0.12 0.03 -0.06 -0.04 2.70 2.51 1uqzA1 TYR 200 H -0.26 0.22 0.20 -0.55 8.29 7.90 1uqzA1 TYR 200 HA -0.04 -0.02 0.99 -0.75 4.56 4.74 1uqzA1 TYR 200 HB2 0.07 0.03 0.14 -0.04 3.06 3.26 1uqzA1 TYR 200 HB3 0.04 0.04 0.05 -0.04 2.98 3.07 1uqzA1 TYR 200 HD2 0.00 -0.01 -0.10 -0.04 7.15 7.00 1uqzA1 TYR 200 HE2 0.07 0.03 -0.02 -0.04 6.85 6.89 1uqzA1 ASN 201 H 0.16 0.14 0.19 -0.55 8.53 8.47 1uqzA1 ASN 201 HA 0.09 0.05 0.35 -0.75 4.76 4.49 1uqzA1 ASN 201 HB2 -0.02 0.20 -0.13 -0.04 2.88 2.89 1uqzA1 ASN 201 HB3 0.03 0.01 0.21 -0.04 2.79 3.00 1uqzA1 ASN 201 HD21 -0.01 0.05 -0.01 -0.04 7.03 7.01 1uqzA1 ASN 201 HD22 0.15 0.03 -0.02 -0.04 7.74 7.86 1uqzA1 ILE 202 H 0.00 0.06 -0.61 -0.55 8.25 7.15 1uqzA1 ILE 202 HA 0.08 0.14 0.45 -0.75 4.18 4.09 1uqzA1 ILE 202 HB 0.28 0.08 0.01 -0.04 1.89 2.23 1uqzA1 ILE 202 HG12 -0.07 -0.10 -0.19 -0.04 1.49 1.09 1uqzA1 ILE 202 HG13 0.00 0.01 -0.20 -0.04 1.21 0.98 1uqzA1 ILE 202 HG23 0.01 0.04 -0.23 -0.04 0.93 0.71 1uqzA1 ILE 202 HD13 -0.35 0.06 -0.06 -0.04 0.88 0.48 1uqzA1 GLU 203 H 0.08 -0.09 -0.43 -0.55 8.60 7.61 1uqzA1 GLU 203 HA 0.13 0.17 0.47 -0.75 4.29 4.30 1uqzA1 GLU 203 HB2 0.09 -0.02 -0.12 -0.04 2.09 2.00 1uqzA1 GLU 203 HB3 0.11 0.04 -0.07 -0.04 1.99 2.02 1uqzA1 GLU 203 HG2 0.18 0.10 -0.04 -0.04 2.34 2.54 1uqzA1 GLU 203 HG3 0.18 0.08 -0.03 -0.04 2.34 2.53 1uqzA1 ARG 204 H 0.06 0.25 -0.49 -0.55 8.46 7.73 1uqzA1 ARG 204 HA 0.03 0.15 0.68 -0.75 4.34 4.44 1uqzA1 ARG 204 HB2 0.03 0.14 0.09 -0.04 1.90 2.12 1uqzA1 ARG 204 HB3 0.02 0.09 0.04 -0.04 1.80 1.92 1uqzA1 ARG 204 HG2 0.04 0.01 -0.06 -0.04 1.67 1.62 1uqzA1 ARG 204 HG3 0.05 -0.18 -0.17 -0.04 1.67 1.33 1uqzA1 ARG 204 HD2 0.03 0.00 0.06 -0.04 3.22 3.28 1uqzA1 ARG 204 HD3 0.03 0.06 0.02 -0.04 3.22 3.29 1uqzA1 THR 205 H 0.01 0.14 0.15 -0.55 8.28 8.04 1uqzA1 THR 205 HA -0.01 0.01 0.49 -0.75 4.39 4.13 1uqzA1 THR 205 HB 0.00 0.01 0.12 -0.04 4.32 4.41 1uqzA1 THR 205 HG23 -0.01 0.02 -0.01 -0.04 1.22 1.18 1uqzA1 GLY 206 H -0.01 0.11 0.09 -0.55 8.43 8.08 1uqzA1 GLY 206 HA2 -0.01 0.07 0.38 -0.51 4.01 3.94 1uqzA1 GLY 206 HA3 -0.00 0.25 0.82 -0.51 4.01 4.57 1uqzA1 LYS 207 H 0.00 0.33 -0.22 -0.55 8.42 7.98 1uqzA1 LYS 207 HA -0.00 0.06 0.29 -0.75 4.32 3.92 1uqzA1 LYS 207 HB2 -0.01 0.04 0.05 -0.04 1.87 1.90 1uqzA1 LYS 207 HB3 0.00 0.14 -0.07 -0.04 1.79 1.82 1uqzA1 LYS 207 HG2 -0.02 -0.08 -0.11 -0.04 1.46 1.20 1uqzA1 LYS 207 HG3 -0.04 0.03 -0.06 -0.04 1.46 1.35 1uqzA1 LYS 207 HD2 -0.09 -0.01 -0.07 -0.04 1.69 1.48 1uqzA1 LYS 207 HD3 -0.12 0.00 -0.17 -0.04 1.68 1.34 1uqzA1 LYS 207 HE2 -0.19 -0.14 -0.07 -0.04 2.99 2.55 1uqzA1 LYS 207 HE3 -0.15 0.13 -0.27 -0.04 2.99 2.66 1uqzA1 ARG 208 H 0.02 0.58 -0.09 -0.55 8.46 8.42 1uqzA1 ARG 208 HA 0.17 0.09 0.47 -0.75 4.34 4.32 1uqzA1 ARG 208 HB2 -0.00 0.21 -0.12 -0.04 1.90 1.95 1uqzA1 ARG 208 HB3 -0.04 -0.16 -0.04 -0.04 1.80 1.52 1uqzA1 ARG 208 HG2 -0.22 -0.04 -0.37 -0.04 1.67 0.99 1uqzA1 ARG 208 HG3 -0.53 0.00 -0.07 -0.04 1.67 1.03 1uqzA1 ARG 208 HD2 -0.26 0.00 -0.22 -0.04 3.22 2.70 1uqzA1 ARG 208 HD3 -0.18 0.00 -0.26 -0.04 3.22 2.74 1uqzA1 GLU 209 H -0.03 0.04 -0.23 -0.55 8.60 7.83 1uqzA1 GLU 209 HA -0.08 0.10 0.26 -0.75 4.29 3.82 1uqzA1 GLU 209 HB2 -0.03 0.04 0.13 -0.04 2.09 2.19 1uqzA1 GLU 209 HB3 -0.04 0.05 0.02 -0.04 1.99 1.98 1uqzA1 GLU 209 HG2 -0.04 0.05 0.02 -0.04 2.34 2.32 1uqzA1 GLU 209 HG3 -0.08 0.07 -0.01 -0.04 2.34 2.28 1uqzA1 ALA 210 H -0.01 0.45 -0.10 -0.55 8.40 8.19 1uqzA1 ALA 210 HA -0.02 0.04 0.47 -0.75 4.34 4.07 1uqzA1 ALA 210 HB3 -0.02 0.03 0.07 -0.04 1.41 1.46 1uqzA1 THR 211 H 0.05 0.53 -0.30 -0.55 8.28 8.01 1uqzA1 THR 211 HA -0.05 -0.03 0.44 -0.75 4.39 4.00 1uqzA1 THR 211 HB 0.33 0.17 0.16 -0.04 4.32 4.94 1uqzA1 THR 211 HG23 -0.02 -0.03 -0.09 -0.04 1.22 1.04 1uqzA1 VAL 212 H 0.07 0.59 -0.01 -0.55 8.24 8.33 1uqzA1 VAL 212 HA 0.11 0.05 0.38 -0.75 4.13 3.92 1uqzA1 VAL 212 HB -0.07 0.05 0.13 -0.04 2.12 2.20 1uqzA1 VAL 212 HG13 -0.05 0.00 -0.17 -0.04 0.97 0.71 1uqzA1 VAL 212 HG23 -0.27 0.04 -0.07 -0.04 0.95 0.61 1uqzA1 GLU 213 H -0.02 0.48 -0.29 -0.55 8.60 8.22 1uqzA1 GLU 213 HA -0.04 0.04 0.31 -0.75 4.29 3.84 1uqzA1 GLU 213 HB2 -0.03 0.02 0.10 -0.04 2.09 2.15 1uqzA1 GLU 213 HB3 -0.03 0.08 0.16 -0.04 1.99 2.16 1uqzA1 MET 214 H -0.06 0.47 -0.16 -0.55 8.47 8.17 1uqzA1 MET 214 HA -0.08 -0.01 0.36 -0.75 4.52 4.04 1uqzA1 MET 214 HB2 -0.10 0.05 0.11 -0.04 2.15 2.17 1uqzA1 MET 214 HB3 -0.18 0.09 0.15 -0.04 2.03 2.06 1uqzA1 MET 214 HG2 -0.20 0.01 -0.23 -0.04 2.63 2.17 1uqzA1 MET 214 HG3 -0.12 -0.05 0.01 -0.04 2.56 2.36 1uqzA1 MET 214 HE3 -0.66 0.00 -0.09 -0.04 2.10 1.32 1uqzA1 ILE 215 H -0.12 0.66 -0.08 -0.55 8.25 8.15 1uqzA1 ILE 215 HA -0.22 -0.02 0.40 -0.75 4.18 3.58 1uqzA1 ILE 215 HB -0.06 0.11 0.12 -0.04 1.89 2.01 1uqzA1 ILE 215 HG12 -0.31 0.00 0.05 -0.04 1.49 1.19 1uqzA1 ILE 215 HG13 -0.21 0.00 -0.04 -0.04 1.21 0.92 1uqzA1 ILE 215 HG23 -0.14 0.00 -0.14 -0.04 0.93 0.61 1uqzA1 ILE 215 HD13 -0.52 -0.03 -0.05 -0.04 0.88 0.25 1uqzA1 GLU 216 H -0.06 0.67 -0.12 -0.55 8.60 8.55 1uqzA1 GLU 216 HA -0.05 0.07 0.34 -0.75 4.29 3.90 1uqzA1 GLU 216 HB2 -0.04 0.11 0.19 -0.04 2.09 2.31 1uqzA1 GLU 216 HB3 -0.03 -0.07 -0.03 -0.04 1.99 1.82 1uqzA1 GLU 216 HG2 -0.03 0.00 0.05 -0.04 2.34 2.33 1uqzA1 GLU 216 HG3 -0.03 0.21 0.08 -0.04 2.34 2.57 1uqzA1 ARG 217 H -0.06 0.43 -0.27 -0.55 8.46 8.01 1uqzA1 ARG 217 HA -0.04 0.05 0.44 -0.75 4.34 4.04 1uqzA1 ARG 217 HB2 -0.05 0.08 0.10 -0.04 1.90 1.99 1uqzA1 ARG 217 HB3 -0.04 -0.06 0.07 -0.04 1.80 1.73 1uqzA1 ARG 217 HG2 -0.04 0.10 0.07 -0.04 1.67 1.76 1uqzA1 ARG 217 HG3 -0.03 -0.06 0.02 -0.04 1.67 1.56 1uqzA1 ARG 217 HD2 -0.03 -0.03 0.01 -0.04 3.22 3.13 1uqzA1 ARG 217 HD3 -0.03 0.02 -0.07 -0.04 3.22 3.11 1uqzA1 LEU 218 H -0.08 0.45 -0.12 -0.55 8.37 8.06 1uqzA1 LEU 218 HA 0.00 0.01 0.68 -0.75 4.35 4.30 1uqzA1 LEU 218 HB2 -0.16 0.12 0.16 -0.04 1.64 1.72 1uqzA1 LEU 218 HB3 -0.10 -0.03 -0.02 -0.04 1.64 1.45 1uqzA1 LEU 218 HG -0.08 0.10 0.05 -0.04 1.64 1.66 1uqzA1 LEU 218 HD13 -0.19 -0.04 -0.10 -0.04 0.93 0.57 1uqzA1 LEU 218 HD23 0.04 -0.03 0.01 -0.04 0.89 0.87 1uqzA1 GLN 219 H -0.09 0.70 -0.07 -0.55 8.47 8.46 1uqzA1 GLN 219 HA -0.09 0.14 0.42 -0.75 4.36 4.07 1uqzA1 GLN 219 HB2 -0.06 0.12 0.18 -0.04 2.15 2.35 1uqzA1 GLN 219 HB3 -0.06 0.00 0.02 -0.04 2.02 1.94 1uqzA1 GLN 219 HG2 -0.14 0.05 0.01 -0.04 2.40 2.28 1uqzA1 GLN 219 HG3 -0.14 0.03 0.02 -0.04 2.39 2.25 1uqzA1 GLN 219 HE21 -0.04 0.56 0.06 -0.04 6.97 7.51 1uqzA1 GLN 219 HE22 -0.08 -0.01 -0.02 -0.04 7.69 7.54 1uqzA1 LYS 220 H -0.03 0.43 -0.11 -0.55 8.42 8.15 1uqzA1 LYS 220 HA -0.02 0.07 0.40 -0.75 4.32 4.01 1uqzA1 LYS 220 HB2 -0.02 -0.06 0.09 -0.04 1.87 1.84 1uqzA1 LYS 220 HB3 -0.02 0.07 0.14 -0.04 1.79 1.93 1uqzA1 ARG 221 H -0.00 0.32 -0.38 -0.55 8.46 7.84 1uqzA1 ARG 221 HA -0.02 -0.02 0.43 -0.75 4.34 3.98 1uqzA1 ARG 221 HB2 -0.04 0.13 0.21 -0.04 1.90 2.15 1uqzA1 ARG 221 HB3 0.08 0.12 0.11 -0.04 1.80 2.06 1uqzA1 ARG 221 HG2 -0.32 0.00 0.06 -0.04 1.67 1.37 1uqzA1 ARG 221 HG3 -0.15 -0.04 0.09 -0.04 1.67 1.53 1uqzA1 ARG 221 HD2 -0.19 -0.05 0.01 -0.04 3.22 2.95 1uqzA1 ARG 221 HD3 -0.22 -0.01 0.02 -0.04 3.22 2.97 1uqzA1 GLY 222 H 0.04 0.35 -0.72 -0.55 8.43 7.55 1uqzA1 GLY 222 HA2 0.02 0.08 0.23 -0.51 4.01 3.83 1uqzA1 GLY 222 HA3 0.08 0.03 0.59 -0.51 4.01 4.20 1uqzA1 MET 223 H 0.06 0.41 0.04 -0.55 8.47 8.43 1uqzA1 MET 223 HA -0.38 0.06 0.36 -0.75 4.52 3.81 1uqzA1 MET 223 HB2 -0.01 -0.05 -0.00 -0.04 2.15 2.04 1uqzA1 MET 223 HB3 -0.21 -0.07 -0.22 -0.04 2.03 1.49 1uqzA1 MET 223 HG2 -0.39 0.26 -0.22 -0.04 2.63 2.24 1uqzA1 MET 223 HG3 -0.48 0.02 0.06 -0.04 2.56 2.12 1uqzA1 MET 223 HE3 -0.91 -0.00 -0.17 -0.04 2.10 0.98 1uqzA1 PRO 224 HA -0.18 0.11 0.56 -0.51 4.44 4.42 1uqzA1 PRO 224 HB2 -0.07 0.01 -0.01 -0.04 2.28 2.16 1uqzA1 PRO 224 HB3 -0.06 0.06 0.09 -0.04 2.02 2.07 1uqzA1 PRO 224 HG2 -0.03 0.04 -0.16 -0.04 2.03 1.83 1uqzA1 PRO 224 HG3 -0.06 0.05 0.05 -0.04 2.03 2.02 1uqzA1 PRO 224 HD2 -0.26 -0.05 0.10 -0.04 3.68 3.43 1uqzA1 PRO 224 HD3 -0.20 0.25 0.22 -0.04 3.65 3.88 1uqzA1 ILE 225 H -0.39 0.38 0.17 -0.55 8.25 7.86 1uqzA1 ILE 225 HA -0.25 -0.02 0.41 -0.75 4.18 3.57 1uqzA1 ILE 225 HB -0.85 0.04 -0.05 -0.04 1.89 0.99 1uqzA1 ILE 225 HG12 -0.19 0.05 -0.24 -0.04 1.49 1.07 1uqzA1 ILE 225 HG13 -0.12 -0.01 0.08 -0.04 1.21 1.12 1uqzA1 ILE 225 HG23 -0.32 0.05 -0.19 -0.04 0.93 0.44 1uqzA1 ILE 225 HD13 -0.35 -0.03 -0.02 -0.04 0.88 0.43 1uqzA1 HIS 226 H -0.20 0.51 0.38 -0.55 8.41 8.56 1uqzA1 HIS 226 HA -0.07 0.28 1.01 -0.75 4.63 5.10 1uqzA1 HIS 226 HB2 -0.79 -0.09 0.11 -0.04 3.26 2.46 1uqzA1 HIS 226 HB3 -0.15 0.04 0.13 -0.04 3.20 3.17 1uqzA1 HIS 226 HD2 0.01 0.05 0.00 -0.04 6.97 6.99 1uqzA1 HIS 226 HE1 0.04 0.12 0.00 -0.04 7.75 7.86 1uqzA1 GLY 227 H -0.11 0.39 0.38 -0.55 8.43 8.54 1uqzA1 GLY 227 HA2 0.16 0.28 1.01 -0.51 4.01 4.96 1uqzA1 GLY 227 HA3 0.17 -0.04 0.16 -0.51 4.01 3.79 1uqzA1 LEU 228 H 0.11 0.82 0.29 -0.55 8.37 9.05 1uqzA1 LEU 228 HA -0.08 0.12 1.00 -0.75 4.35 4.63 1uqzA1 LEU 228 HB2 -0.09 0.06 -0.17 -0.04 1.64 1.40 1uqzA1 LEU 228 HB3 -0.13 0.04 0.05 -0.04 1.64 1.56 1uqzA1 LEU 228 HG -0.68 0.01 -0.08 -0.04 1.64 0.85 1uqzA1 LEU 228 HD13 -0.91 -0.01 -0.35 -0.04 0.93 -0.39 1uqzA1 LEU 228 HD23 -0.24 0.01 -0.02 -0.04 0.89 0.60 1uqzA1 GLY 229 H -0.18 0.84 0.35 -0.55 8.43 8.89 1uqzA1 GLY 229 HA2 -0.19 0.28 0.83 -0.51 4.01 4.41 1uqzA1 GLY 229 HA3 -0.22 -0.08 0.27 -0.51 4.01 3.47 1uqzA1 ILE 230 H -0.45 0.87 0.37 -0.55 8.25 8.49 1uqzA1 ILE 230 HA -0.26 0.10 0.89 -0.75 4.18 4.15 1uqzA1 ILE 230 HB -1.07 0.10 0.14 -0.04 1.89 1.01 1uqzA1 ILE 230 HG12 -0.23 -0.04 -0.15 -0.04 1.49 1.03 1uqzA1 ILE 230 HG13 -0.45 0.10 -0.17 -0.04 1.21 0.65 1uqzA1 ILE 230 HG23 -0.03 -0.07 -0.13 -0.04 0.93 0.67 1uqzA1 ILE 230 HD13 -0.20 0.02 -0.17 -0.04 0.88 0.49 1uqzA1 GLN 231 H -0.14 0.56 0.27 -0.55 8.47 8.62 1uqzA1 GLN 231 HA -0.26 0.02 0.22 -0.75 4.36 3.59 1uqzA1 GLN 231 HB2 -0.03 -0.15 0.09 -0.04 2.15 2.01 1uqzA1 GLN 231 HB3 -0.42 0.08 -0.09 -0.04 2.02 1.55 1uqzA1 GLN 231 HG2 -0.36 0.06 -0.19 -0.04 2.40 1.87 1uqzA1 GLN 231 HG3 -0.20 0.07 -0.30 -0.04 2.39 1.92 1uqzA1 GLN 231 HE21 -0.07 0.03 -0.12 -0.04 6.97 6.76 1uqzA1 GLN 231 HE22 -0.25 0.01 -0.29 -0.04 7.69 7.13 1uqzA1 GLY 232 H 0.01 -0.04 -0.05 -0.55 8.43 7.81 1uqzA1 GLY 232 HA2 0.16 0.02 0.18 -0.51 4.01 3.86 1uqzA1 GLY 232 HA3 0.17 0.15 0.35 -0.51 4.01 4.17 1uqzA1 HIS 233 H 0.03 -0.11 -0.14 -0.55 8.41 7.65 1uqzA1 HIS 233 HA 0.22 0.19 0.77 -0.75 4.63 5.05 1uqzA1 HIS 233 HB2 0.13 -0.17 0.17 -0.04 3.26 3.36 1uqzA1 HIS 233 HB3 0.24 0.06 0.04 -0.04 3.20 3.49 1uqzA1 HIS 233 HD2 -0.06 -0.14 -0.04 -0.04 6.97 6.68 1uqzA1 HIS 233 HE1 -0.20 -0.02 -0.04 -0.04 7.75 7.44 1uqzA1 LEU 234 H 0.19 0.71 0.29 -0.55 8.37 9.02 1uqzA1 LEU 234 HA 0.11 0.04 0.65 -0.75 4.35 4.40 1uqzA1 LEU 234 HB2 0.04 0.03 0.07 -0.04 1.64 1.73 1uqzA1 LEU 234 HB3 0.04 0.18 0.05 -0.04 1.64 1.87 1uqzA1 LEU 234 HG 0.10 0.16 -0.05 -0.04 1.64 1.80 1uqzA1 LEU 234 HD13 -0.02 0.01 -0.06 -0.04 0.93 0.81 1uqzA1 LEU 234 HD23 0.10 -0.03 -0.16 -0.04 0.89 0.76 1uqzA1 GLY 235 H 0.08 0.58 0.39 -0.55 8.43 8.94 1uqzA1 GLY 235 HA2 0.12 0.10 0.93 -0.51 4.01 4.65 1uqzA1 GLY 235 HA3 0.10 -0.09 0.46 -0.51 4.01 3.97 1uqzA1 ILE 236 H 0.08 0.43 0.18 -0.55 8.25 8.38 1uqzA1 ILE 236 HA 0.01 0.08 0.36 -0.75 4.18 3.87 1uqzA1 ILE 236 HB 0.06 0.05 -0.01 -0.04 1.89 1.95 1uqzA1 ILE 236 HG12 0.04 -0.02 -0.05 -0.04 1.49 1.43 1uqzA1 ILE 236 HG13 0.03 0.01 -0.13 -0.04 1.21 1.07 1uqzA1 ILE 236 HG23 0.07 0.01 0.02 -0.04 0.93 0.99 1uqzA1 ILE 236 HD13 0.02 -0.01 -0.17 -0.04 0.88 0.67 1uqzA1 ASP 237 H 0.05 -0.09 -0.25 -0.55 8.40 7.57 1uqzA1 ASP 237 HA 0.02 0.24 0.90 -0.75 4.63 5.04 1uqzA1 ASP 237 HB2 0.05 -0.07 0.06 -0.04 2.71 2.71 1uqzA1 ASP 237 HB3 0.03 -0.00 -0.03 -0.04 2.70 2.66 1uqzA1 THR 238 H 0.06 -0.05 0.03 -0.55 8.28 7.77 1uqzA1 THR 238 HA 0.04 0.09 0.39 -0.75 4.39 4.16 1uqzA1 THR 238 HB 0.05 0.00 0.02 -0.04 4.32 4.35 1uqzA1 THR 238 HG23 0.05 0.00 -0.07 -0.04 1.22 1.15 1uqzA1 PRO 239 HA 0.04 0.05 0.38 -0.51 4.44 4.39 1uqzA1 PRO 239 HB2 0.05 0.10 -0.01 -0.04 2.28 2.37 1uqzA1 PRO 239 HB3 0.05 -0.02 0.05 -0.04 2.02 2.06 1uqzA1 PRO 239 HG2 0.06 0.07 -0.05 -0.04 2.03 2.07 1uqzA1 PRO 239 HG3 0.07 -0.08 -0.01 -0.04 2.03 1.97 1uqzA1 PRO 239 HD2 0.06 0.14 0.31 -0.04 3.68 4.15 1uqzA1 PRO 239 HD3 0.07 0.06 0.22 -0.04 3.65 3.95 1uqzA1 PRO 240 HA 0.02 0.27 0.64 -0.51 4.44 4.85 1uqzA1 PRO 240 HB2 0.02 -0.11 0.07 -0.04 2.28 2.22 1uqzA1 PRO 240 HB3 0.02 0.13 0.15 -0.04 2.02 2.28 1uqzA1 PRO 240 HG2 0.02 -0.11 0.11 -0.04 2.03 2.02 1uqzA1 PRO 240 HG3 0.02 0.11 0.10 -0.04 2.03 2.22 1uqzA1 PRO 240 HD2 0.03 0.07 0.23 -0.04 3.68 3.97 1uqzA1 PRO 240 HD3 0.03 0.15 0.19 -0.04 3.65 3.98 1uqzA1 ILE 241 H 0.01 0.24 0.18 -0.55 8.25 8.13 1uqzA1 ILE 241 HA 0.01 0.10 0.43 -0.75 4.18 3.96 1uqzA1 ILE 241 HB 0.01 -0.03 0.13 -0.04 1.89 1.96 1uqzA1 ILE 241 HG12 -0.01 -0.01 0.10 -0.04 1.49 1.54 1uqzA1 ILE 241 HG13 -0.01 0.05 0.01 -0.04 1.21 1.22 1uqzA1 ILE 241 HG23 0.02 0.02 -0.11 -0.04 0.93 0.82 1uqzA1 ILE 241 HD13 -0.07 0.03 -0.14 -0.04 0.88 0.66 1uqzA1 ALA 242 H 0.02 0.09 -0.21 -0.55 8.40 7.75 1uqzA1 ALA 242 HA 0.03 0.11 0.35 -0.75 4.34 4.09 1uqzA1 ALA 242 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 1uqzA1 GLU 243 H 0.03 0.22 -0.28 -0.55 8.60 8.03 1uqzA1 GLU 243 HA 0.02 0.03 0.57 -0.75 4.29 4.15 1uqzA1 GLU 243 HB2 0.04 0.16 0.14 -0.04 2.09 2.38 1uqzA1 GLU 243 HB3 0.04 0.26 0.06 -0.04 1.99 2.31 1uqzA1 GLU 243 HG2 0.02 -0.05 0.04 -0.04 2.34 2.31 1uqzA1 GLU 243 HG3 0.03 -0.02 0.09 -0.04 2.34 2.39 1uqzA1 ILE 244 H 0.05 0.35 -0.08 -0.55 8.25 8.02 1uqzA1 ILE 244 HA 0.13 -0.02 0.40 -0.75 4.18 3.93 1uqzA1 ILE 244 HB 0.08 0.12 0.11 -0.04 1.89 2.16 1uqzA1 ILE 244 HG12 0.13 -0.13 -0.03 -0.04 1.49 1.41 1uqzA1 ILE 244 HG13 0.07 0.11 -0.07 -0.04 1.21 1.28 1uqzA1 ILE 244 HG23 0.28 -0.01 -0.08 -0.04 0.93 1.08 1uqzA1 ILE 244 HD13 0.03 0.01 -0.10 -0.04 0.88 0.78 1uqzA1 GLU 245 H 0.05 0.60 -0.18 -0.55 8.60 8.53 1uqzA1 GLU 245 HA 0.01 0.04 0.37 -0.75 4.29 3.95 1uqzA1 GLU 245 HB2 0.08 0.03 0.06 -0.04 2.09 2.21 1uqzA1 GLU 245 HB3 0.04 0.08 0.11 -0.04 1.99 2.18 1uqzA1 GLU 245 HG2 0.04 -0.01 -0.15 -0.04 2.34 2.17 1uqzA1 GLU 245 HG3 -0.00 0.00 0.03 -0.04 2.34 2.33 1uqzA1 LYS 246 H 0.01 0.41 -0.23 -0.55 8.42 8.05 1uqzA1 LYS 246 HA -0.05 0.02 0.34 -0.75 4.32 3.87 1uqzA1 LYS 246 HB2 -0.02 0.16 0.19 -0.04 1.87 2.16 1uqzA1 LYS 246 HB3 -0.06 -0.08 -0.02 -0.04 1.79 1.59 1uqzA1 LYS 246 HG2 -0.02 -0.02 0.05 -0.04 1.46 1.42 1uqzA1 LYS 246 HG3 -0.01 0.14 0.10 -0.04 1.46 1.66 1uqzA1 LYS 246 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.62 1uqzA1 LYS 246 HD3 -0.03 -0.05 0.00 -0.04 1.68 1.57 1uqzA1 LYS 246 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.88 1uqzA1 LYS 246 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.95 1uqzA1 SER 247 H 0.00 0.42 -0.32 -0.55 8.46 8.01 1uqzA1 SER 247 HA -0.27 -0.02 0.45 -0.75 4.49 3.90 1uqzA1 SER 247 HB2 0.12 0.12 0.16 -0.04 3.95 4.31 1uqzA1 SER 247 HB3 0.24 -0.06 -0.04 -0.04 3.93 4.03 1uqzA1 ILE 248 H 0.05 0.55 -0.02 -0.55 8.25 8.28 1uqzA1 ILE 248 HA 0.07 0.00 0.43 -0.75 4.18 3.93 1uqzA1 ILE 248 HB -0.15 0.08 0.15 -0.04 1.89 1.93 1uqzA1 ILE 248 HG12 0.32 -0.04 -0.04 -0.04 1.49 1.69 1uqzA1 ILE 248 HG13 0.27 0.10 0.03 -0.04 1.21 1.57 1uqzA1 ILE 248 HG23 -0.05 0.01 -0.12 -0.04 0.93 0.73 1uqzA1 ILE 248 HD13 0.25 -0.01 -0.14 -0.04 0.88 0.94 1uqzA1 ILE 249 H -0.12 0.51 -0.19 -0.55 8.25 7.90 1uqzA1 ILE 249 HA -0.07 0.06 0.35 -0.75 4.18 3.78 1uqzA1 ILE 249 HB -0.08 0.07 0.14 -0.04 1.89 1.97 1uqzA1 ILE 249 HG12 -0.04 0.00 0.01 -0.04 1.49 1.42 1uqzA1 ILE 249 HG13 -0.33 0.00 0.03 -0.04 1.21 0.87 1uqzA1 ILE 249 HG23 -0.03 -0.01 -0.12 -0.04 0.93 0.73 1uqzA1 ILE 249 HD13 0.02 -0.02 -0.06 -0.04 0.88 0.77 1uqzA1 ALA 250 H -0.16 0.57 -0.07 -0.55 8.40 8.19 1uqzA1 ALA 250 HA -0.13 0.02 0.37 -0.75 4.34 3.84 1uqzA1 ALA 250 HB3 -0.38 -0.02 0.07 -0.04 1.41 1.04 1uqzA1 PHE 251 H -0.14 0.63 -0.14 -0.55 8.34 8.13 1uqzA1 PHE 251 HA -0.04 -0.00 0.40 -0.75 4.62 4.22 1uqzA1 PHE 251 HB2 -0.06 0.14 0.08 -0.04 3.15 3.26 1uqzA1 PHE 251 HB3 -0.04 -0.03 -0.04 -0.04 3.06 2.91 1uqzA1 PHE 251 HD2 -0.06 0.05 -0.11 -0.04 7.28 7.12 1uqzA1 PHE 251 HE2 -0.05 -0.01 -0.12 -0.04 7.38 7.16 1uqzA1 PHE 251 HZ -0.03 -0.07 0.04 -0.04 7.32 7.22 1uqzA1 ALA 252 H 0.06 0.52 -0.11 -0.55 8.40 8.33 1uqzA1 ALA 252 HA 0.06 0.29 0.60 -0.75 4.34 4.53 1uqzA1 ALA 252 HB3 0.04 0.01 0.15 -0.04 1.41 1.56 1uqzA1 LYS 253 H -0.00 0.39 -0.35 -0.55 8.42 7.92 1uqzA1 LYS 253 HA 0.01 0.02 0.36 -0.75 4.32 3.95 1uqzA1 LYS 253 HB2 -0.03 0.19 0.17 -0.04 1.87 2.15 1uqzA1 LYS 253 HB3 -0.02 -0.08 0.07 -0.04 1.79 1.72 1uqzA1 LYS 253 HG2 -0.00 -0.05 0.04 -0.04 1.46 1.41 1uqzA1 LYS 253 HG3 -0.01 0.17 0.06 -0.04 1.46 1.63 1uqzA1 LYS 253 HD2 -0.04 -0.03 -0.03 -0.04 1.69 1.55 1uqzA1 LYS 253 HD3 -0.02 -0.05 0.00 -0.04 1.68 1.57 1uqzA1 LYS 253 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1uqzA1 LYS 253 HE3 -0.01 0.03 -0.05 -0.04 2.99 2.92 1uqzA1 LEU 254 H 0.04 0.35 -0.55 -0.55 8.37 7.65 1uqzA1 LEU 254 HA 0.00 0.06 0.61 -0.75 4.35 4.27 1uqzA1 LEU 254 HB2 0.06 0.16 0.02 -0.04 1.64 1.85 1uqzA1 LEU 254 HB3 0.01 -0.05 0.07 -0.04 1.64 1.63 1uqzA1 LEU 254 HG 0.05 0.15 0.06 -0.04 1.64 1.86 1uqzA1 LEU 254 HD13 0.12 -0.05 -0.01 -0.04 0.93 0.94 1uqzA1 LEU 254 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 1uqzA1 GLY 255 H 0.03 0.50 -0.39 -0.55 8.43 8.01 1uqzA1 GLY 255 HA2 0.03 0.03 0.28 -0.51 4.01 3.83 1uqzA1 GLY 255 HA3 0.02 0.01 0.42 -0.51 4.01 3.95 1uqzA1 LEU 256 H 0.05 0.17 -0.09 -0.55 8.37 7.95 1uqzA1 LEU 256 HA 0.06 0.30 0.84 -0.75 4.35 4.80 1uqzA1 LEU 256 HB2 0.05 0.02 -0.14 -0.04 1.64 1.52 1uqzA1 LEU 256 HB3 0.04 -0.11 -0.24 -0.04 1.64 1.29 1uqzA1 LEU 256 HG -0.00 0.10 -0.48 -0.04 1.64 1.22 1uqzA1 LEU 256 HD13 -0.04 -0.04 -0.22 -0.04 0.93 0.59 1uqzA1 LEU 256 HD23 -0.06 0.01 -0.39 -0.04 0.89 0.41 1uqzA1 ARG 257 H 0.18 0.55 0.36 -0.55 8.46 9.00 1uqzA1 ARG 257 HA 0.06 0.20 0.73 -0.75 4.34 4.58 1uqzA1 ARG 257 HB2 0.42 -0.12 0.10 -0.04 1.90 2.26 1uqzA1 ARG 257 HB3 -0.01 -0.01 0.02 -0.04 1.80 1.75 1uqzA1 ARG 257 HG2 0.26 0.11 0.12 -0.04 1.67 2.12 1uqzA1 ARG 257 HG3 0.15 -0.04 0.02 -0.04 1.67 1.76 1uqzA1 ARG 257 HD2 0.08 0.03 -0.10 -0.04 3.22 3.19 1uqzA1 ARG 257 HD3 0.08 -0.02 -0.02 -0.04 3.22 3.22 1uqzA1 VAL 258 H -0.02 0.70 0.41 -0.55 8.24 8.77 1uqzA1 VAL 258 HA -0.02 0.17 0.87 -0.75 4.13 4.41 1uqzA1 VAL 258 HB -0.05 0.11 0.10 -0.04 2.12 2.24 1uqzA1 VAL 258 HG13 -0.24 -0.05 -0.14 -0.04 0.97 0.50 1uqzA1 VAL 258 HG23 0.04 0.04 -0.02 -0.04 0.95 0.97 1uqzA1 HIS 259 H -0.02 0.68 0.39 -0.55 8.41 8.90 1uqzA1 HIS 259 HA -0.17 0.20 0.99 -0.75 4.63 4.90 1uqzA1 HIS 259 HB2 -0.13 -0.13 -0.11 -0.04 3.26 2.85 1uqzA1 HIS 259 HB3 -0.10 0.04 -0.19 -0.04 3.20 2.91 1uqzA1 HIS 259 HD2 0.04 0.11 -0.42 -0.04 6.97 6.66 1uqzA1 HIS 259 HE1 -0.12 0.06 -0.20 -0.04 7.75 7.45 1uqzA1 PHE 260 H -0.11 0.70 0.28 -0.55 8.34 8.67 1uqzA1 PHE 260 HA -0.18 0.27 0.93 -0.75 4.62 4.89 1uqzA1 PHE 260 HB2 -0.61 0.07 0.26 -0.04 3.15 2.83 1uqzA1 PHE 260 HB3 -0.25 -0.04 0.04 -0.04 3.06 2.77 1uqzA1 PHE 260 HD2 -0.43 0.02 -0.09 -0.04 7.28 6.74 1uqzA1 PHE 260 HE2 -0.13 -0.02 -0.10 -0.04 7.38 7.09 1uqzA1 PHE 260 HZ 0.05 0.01 -0.09 -0.04 7.32 7.25 1uqzA1 THR 261 H -0.12 0.42 0.14 -0.55 8.28 8.17 1uqzA1 THR 261 HA -0.01 0.16 0.43 -0.75 4.39 4.20 1uqzA1 THR 261 HB -0.12 0.01 -0.16 -0.04 4.32 4.01 1uqzA1 THR 261 HG23 -0.14 0.04 -0.32 -0.04 1.22 0.75 1uqzA1 SER 262 H -0.12 0.45 0.11 -0.55 8.46 8.36 1uqzA1 SER 262 HA 0.31 0.10 0.56 -0.75 4.49 4.71 1uqzA1 SER 262 HB2 -0.91 -0.10 -0.02 -0.04 3.95 2.89 1uqzA1 SER 262 HB3 -1.06 -0.03 -0.00 -0.04 3.93 2.80 1uqzA1 LEU 263 H 0.05 0.73 0.14 -0.55 8.37 8.74 1uqzA1 LEU 263 HA 0.09 0.25 0.35 -0.75 4.35 4.28 1uqzA1 LEU 263 HB2 -0.24 -0.07 0.01 -0.04 1.64 1.30 1uqzA1 LEU 263 HB3 0.18 0.00 -0.05 -0.04 1.64 1.73 1uqzA1 LEU 263 HG -0.01 0.00 -0.09 -0.04 1.64 1.50 1uqzA1 LEU 263 HD13 -0.22 -0.01 -0.19 -0.04 0.93 0.48 1uqzA1 LEU 263 HD23 0.16 0.01 0.03 -0.04 0.89 1.04 1uqzA1 ASP 264 H 0.25 0.55 0.48 -0.55 8.40 9.13 1uqzA1 ASP 264 HA 0.52 0.15 0.28 -0.75 4.63 4.82 1uqzA1 ASP 264 HB2 0.42 -0.09 0.06 -0.04 2.71 3.05 1uqzA1 ASP 264 HB3 0.53 0.09 0.18 -0.04 2.70 3.46 1uqzA1 VAL 265 H 0.28 0.44 0.21 -0.55 8.24 8.62 1uqzA1 VAL 265 HA 0.09 0.31 0.87 -0.75 4.13 4.65 1uqzA1 VAL 265 HB -0.02 0.01 0.08 -0.04 2.12 2.16 1uqzA1 VAL 265 HG13 -0.03 0.01 -0.41 -0.04 0.97 0.50 1uqzA1 VAL 265 HG23 -0.51 -0.00 -0.25 -0.04 0.95 0.14 1uqzA1 ASP 266 H 0.14 0.72 0.25 -0.55 8.40 8.97 1uqzA1 ASP 266 HA 0.14 -0.02 0.56 -0.75 4.63 4.55 1uqzA1 ASP 266 HB2 0.17 0.06 0.09 -0.04 2.71 2.98 1uqzA1 ASP 266 HB3 0.16 -0.05 0.24 -0.04 2.70 3.01 1uqzA1 VAL 267 H 0.16 0.08 0.18 -0.55 8.24 8.10 1uqzA1 VAL 267 HA 0.11 0.12 0.70 -0.75 4.13 4.32 1uqzA1 VAL 267 HB 0.10 -0.01 0.14 -0.04 2.12 2.31 1uqzA1 VAL 267 HG13 0.11 0.06 -0.11 -0.04 0.97 0.98 1uqzA1 VAL 267 HG23 0.24 -0.03 -0.03 -0.04 0.95 1.09 1uqzA1 LEU 268 H 0.11 0.02 -0.14 -0.55 8.37 7.81 1uqzA1 LEU 268 HA 0.13 0.19 0.75 -0.75 4.35 4.67 1uqzA1 LEU 268 HB2 0.03 -0.03 0.01 -0.04 1.64 1.61 1uqzA1 LEU 268 HB3 -0.00 0.29 0.11 -0.04 1.64 1.99 1uqzA1 LEU 268 HG 0.15 -0.26 -0.02 -0.04 1.64 1.47 1uqzA1 LEU 268 HD13 0.05 0.05 -0.20 -0.04 0.93 0.79 1uqzA1 LEU 268 HD23 0.30 0.06 -0.07 -0.04 0.89 1.14 1uqzA1 PRO 269 HA -0.02 -0.07 0.42 -0.51 4.44 4.25 1uqzA1 PRO 269 HB2 -0.12 0.04 0.11 -0.04 2.28 2.28 1uqzA1 PRO 269 HB3 -0.08 0.00 0.09 -0.04 2.02 1.98 1uqzA1 PRO 269 HG2 -0.14 0.20 0.16 -0.04 2.03 2.21 1uqzA1 PRO 269 HG3 -0.09 -0.02 0.13 -0.04 2.03 2.01 1uqzA1 PRO 269 HD2 -0.09 0.35 0.18 -0.04 3.68 4.07 1uqzA1 PRO 269 HD3 -0.08 0.08 0.24 -0.04 3.65 3.85 1uqzA1 SER 270 H -0.03 0.05 0.21 -0.55 8.46 8.15 1uqzA1 SER 270 HA -0.15 0.14 0.58 -0.75 4.49 4.31 1uqzA1 SER 270 HB2 0.11 0.08 0.12 -0.04 3.95 4.22 1uqzA1 SER 270 HB3 0.04 0.01 0.14 -0.04 3.93 4.08 1uqzA1 VAL 271 H -0.60 0.17 0.19 -0.55 8.24 7.46 1uqzA1 VAL 271 HA -0.26 0.19 0.82 -0.75 4.13 4.14 1uqzA1 VAL 271 HB -0.55 -0.03 0.13 -0.04 2.12 1.63 1uqzA1 VAL 271 HG13 -0.32 0.10 -0.07 -0.04 0.97 0.64 1uqzA1 VAL 271 HG23 -0.80 0.02 -0.07 -0.04 0.95 0.07 1uqzA1 TRP 272 H -0.14 0.03 -0.04 -0.55 7.97 7.27 1uqzA1 TRP 272 HA -0.00 0.16 0.37 -0.75 4.62 4.39 1uqzA1 TRP 272 HB2 0.02 -0.01 0.03 -0.04 3.23 3.22 1uqzA1 TRP 272 HB3 0.05 0.03 0.09 -0.04 3.23 3.35 1uqzA1 TRP 272 HD1 0.02 -0.00 0.04 -0.04 7.22 7.24 1uqzA1 TRP 272 HE1 0.00 0.05 -0.01 -0.04 10.20 10.20 1uqzA1 TRP 272 HE3 0.12 0.04 0.00 -0.04 7.59 7.71 1uqzA1 TRP 272 HZ2 -0.11 0.02 -0.05 -0.04 7.44 7.25 1uqzA1 TRP 272 HZ3 0.20 0.02 -0.02 -0.04 7.13 7.28 1uqzA1 TRP 272 HH2 -0.06 0.00 -0.03 -0.04 7.19 7.06 1uqzA1 GLU 273 H 0.05 0.08 -0.55 -0.55 8.60 7.63 1uqzA1 GLU 273 HA 0.09 0.23 0.81 -0.75 4.29 4.67 1uqzA1 GLU 273 HB2 0.11 -0.09 -0.15 -0.04 2.09 1.92 1uqzA1 GLU 273 HB3 0.05 0.01 0.06 -0.04 1.99 2.07 1uqzA1 GLU 273 HG2 0.05 -0.03 0.02 -0.04 2.34 2.34 1uqzA1 GLU 273 HG3 0.05 0.04 0.03 -0.04 2.34 2.42 1uqzA1 LEU 274 H -0.02 0.25 -0.21 -0.55 8.37 7.84 1uqzA1 LEU 274 HA -0.04 0.17 0.60 -0.75 4.35 4.33 1uqzA1 LEU 274 HB2 -0.13 0.07 -0.02 -0.04 1.64 1.52 1uqzA1 LEU 274 HB3 -0.10 -0.01 0.01 -0.04 1.64 1.50 1uqzA1 LEU 274 HG -0.13 -0.16 -0.13 -0.04 1.64 1.18 1uqzA1 LEU 274 HD13 -0.20 0.02 0.02 -0.04 0.93 0.73 1uqzA1 LEU 274 HD23 -0.08 0.03 -0.09 -0.04 0.89 0.71 1uqzA1 PRO 275 HA -0.01 0.10 0.49 -0.51 4.44 4.51 1uqzA1 PRO 275 HB2 -0.03 -0.10 -0.01 -0.04 2.28 2.10 1uqzA1 PRO 275 HB3 -0.02 0.03 0.12 -0.04 2.02 2.11 1uqzA1 PRO 275 HG2 -0.03 0.06 0.07 -0.04 2.03 2.08 1uqzA1 PRO 275 HG3 -0.02 0.09 0.10 -0.04 2.03 2.16 1uqzA1 PRO 275 HD2 -0.05 0.09 0.18 -0.04 3.68 3.86 1uqzA1 PRO 275 HD3 -0.03 0.23 0.20 -0.04 3.65 4.01 1uqzA1 VAL 276 H -0.01 0.17 0.17 -0.55 8.24 8.02 1uqzA1 VAL 276 HA -0.01 0.15 0.34 -0.75 4.13 3.86 1uqzA1 VAL 276 HB 0.00 0.04 0.16 -0.04 2.12 2.27 1uqzA1 VAL 276 HG13 -0.00 0.00 -0.02 -0.04 0.97 0.91 1uqzA1 VAL 276 HG23 0.01 0.02 0.05 -0.04 0.95 0.98 1uqzA1 ALA 277 H -0.02 0.08 -0.17 -0.55 8.40 7.74 1uqzA1 ALA 277 HA -0.02 0.10 0.43 -0.75 4.34 4.10 1uqzA1 ALA 277 HB3 -0.02 0.02 0.04 -0.04 1.41 1.40 1uqzA1 GLU 278 H -0.04 0.40 -0.54 -0.55 8.60 7.88 1uqzA1 GLU 278 HA -0.07 0.12 0.65 -0.75 4.29 4.25 1uqzA1 GLU 278 HB2 -0.08 0.15 -0.05 -0.04 2.09 2.06 1uqzA1 GLU 278 HB3 -0.12 -0.00 0.02 -0.04 1.99 1.85 1uqzA1 GLU 278 HG2 -0.07 0.03 -0.12 -0.04 2.34 2.14 1uqzA1 GLU 278 HG3 -0.05 -0.10 -0.15 -0.04 2.34 1.99 1uqzA1 VAL 279 H -0.04 0.38 -0.27 -0.55 8.24 7.76 1uqzA1 VAL 279 HA -0.09 0.08 0.21 -0.75 4.13 3.58 1uqzA1 VAL 279 HB -0.01 0.02 0.13 -0.04 2.12 2.22 1uqzA1 VAL 279 HG13 0.01 0.03 -0.01 -0.04 0.97 0.95 1uqzA1 VAL 279 HG23 0.04 -0.00 -0.01 -0.04 0.95 0.93 1uqzA1 SER 280 H -0.03 0.10 -0.32 -0.55 8.46 7.67 1uqzA1 SER 280 HA 0.05 0.13 0.52 -0.75 4.49 4.44 1uqzA1 SER 280 HB2 0.02 0.02 0.01 -0.04 3.95 3.96 1uqzA1 SER 280 HB3 0.02 -0.00 0.04 -0.04 3.93 3.95 1uqzA1 THR 281 H -0.06 0.11 -0.11 -0.55 8.28 7.66 1uqzA1 THR 281 HA -0.03 0.11 0.42 -0.75 4.39 4.14 1uqzA1 THR 281 HB -0.05 0.01 0.12 -0.04 4.32 4.35 1uqzA1 THR 281 HG23 -0.03 -0.01 0.01 -0.04 1.22 1.15 1uqzA1 ARG 282 H -0.25 0.33 -0.44 -0.55 8.46 7.54 1uqzA1 ARG 282 HA -0.28 0.04 0.28 -0.75 4.34 3.63 1uqzA1 ARG 282 HB2 -0.51 -0.07 0.11 -0.04 1.90 1.38 1uqzA1 ARG 282 HB3 -0.32 0.03 0.01 -0.04 1.80 1.47 1uqzA1 ARG 282 HG2 -0.60 0.19 -0.07 -0.04 1.67 1.14 1uqzA1 ARG 282 HG3 -1.77 -0.04 -0.21 -0.04 1.67 -0.40 1uqzA1 ARG 282 HD2 -0.49 0.25 0.04 -0.04 3.22 2.99 1uqzA1 ARG 282 HD3 -0.28 -0.11 -0.08 -0.04 3.22 2.71 1uqzA1 PHE 283 H -0.19 0.15 -0.43 -0.55 8.34 7.31 1uqzA1 PHE 283 HA -0.21 0.18 0.76 -0.75 4.62 4.59 1uqzA1 PHE 283 HB2 -0.08 -0.01 0.05 -0.04 3.15 3.06 1uqzA1 PHE 283 HB3 -0.13 0.12 0.20 -0.04 3.06 3.20 1uqzA1 PHE 283 HD2 -0.24 0.08 -0.03 -0.04 7.28 7.04 1uqzA1 PHE 283 HE2 -0.40 -0.04 -0.03 -0.04 7.38 6.86 1uqzA1 PHE 283 HZ 0.05 -0.05 -0.03 -0.04 7.32 7.24 1uqzA1 GLU 284 H -0.06 0.42 -0.28 -0.55 8.60 8.13 1uqzA1 GLU 284 HA 0.04 -0.00 0.54 -0.75 4.29 4.12 1uqzA1 GLU 284 HB2 -0.05 0.17 0.11 -0.04 2.09 2.28 1uqzA1 GLU 284 HB3 0.00 0.00 -0.00 -0.04 1.99 1.95 1uqzA1 GLU 284 HG2 0.01 -0.06 0.04 -0.04 2.34 2.29 1uqzA1 GLU 284 HG3 -0.01 -0.07 0.08 -0.04 2.34 2.30 1uqzA1 TYR 285 H 0.14 0.07 0.15 -0.55 8.29 8.09 1uqzA1 TYR 285 HA -0.05 0.10 0.55 -0.75 4.56 4.41 1uqzA1 TYR 285 HB2 -0.02 0.13 0.09 -0.04 3.06 3.22 1uqzA1 TYR 285 HB3 -0.02 -0.09 0.11 -0.04 2.98 2.94 1uqzA1 TYR 285 HD2 -0.03 0.07 -0.23 -0.04 7.15 6.92 1uqzA1 TYR 285 HE2 -0.02 -0.03 -0.18 -0.04 6.85 6.58 1uqzA1 LYS 286 H -0.58 0.29 0.13 -0.55 8.42 7.71 1uqzA1 LYS 286 HA -0.16 0.19 0.66 -0.75 4.32 4.26 1uqzA1 LYS 286 HB2 -0.22 -0.03 0.03 -0.04 1.87 1.62 1uqzA1 LYS 286 HB3 -0.15 -0.09 0.03 -0.04 1.79 1.54 1uqzA1 LYS 286 HG2 -0.08 0.05 -0.10 -0.04 1.46 1.29 1uqzA1 LYS 286 HG3 -0.12 0.16 -0.51 -0.04 1.46 0.94 1uqzA1 LYS 286 HD2 -0.10 0.05 -0.10 -0.04 1.69 1.50 1uqzA1 LYS 286 HD3 -0.13 -0.03 -0.07 -0.04 1.68 1.41 1uqzA1 LYS 286 HE2 -0.08 -0.03 -0.01 -0.04 2.99 2.83 1uqzA1 LYS 286 HE3 -0.06 0.01 -0.04 -0.04 2.99 2.85 1uqzA1 PRO 287 HA -0.17 0.14 0.39 -0.51 4.44 4.29 1uqzA1 PRO 287 HB2 -0.04 0.04 -0.02 -0.04 2.28 2.21 1uqzA1 PRO 287 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 1uqzA1 PRO 287 HG2 -0.05 0.00 0.09 -0.04 2.03 2.04 1uqzA1 PRO 287 HG3 0.01 0.08 0.07 -0.04 2.03 2.15 1uqzA1 PRO 287 HD2 -0.07 0.12 0.21 -0.04 3.68 3.90 1uqzA1 PRO 287 HD3 0.02 0.19 0.09 -0.04 3.65 3.91 1uqzA1 GLU 288 H -0.13 0.12 -0.22 -0.55 8.60 7.81 1uqzA1 GLU 288 HA -0.11 0.08 0.33 -0.75 4.29 3.83 1uqzA1 GLU 288 HB2 -0.11 0.05 -0.07 -0.04 2.09 1.91 1uqzA1 GLU 288 HB3 -0.09 0.02 0.08 -0.04 1.99 1.95 1uqzA1 GLU 288 HG2 -0.07 0.03 0.01 -0.04 2.34 2.27 1uqzA1 GLU 288 HG3 -0.07 -0.01 0.01 -0.04 2.34 2.23 1uqzA1 ARG 289 H -0.24 0.35 -0.47 -0.55 8.46 7.55 1uqzA1 ARG 289 HA -0.16 0.09 0.64 -0.75 4.34 4.15 1uqzA1 ARG 289 HB2 -0.30 0.09 0.08 -0.04 1.90 1.74 1uqzA1 ARG 289 HB3 -0.20 0.04 0.11 -0.04 1.80 1.70 1uqzA1 ARG 289 HG2 -0.17 -0.00 -0.08 -0.04 1.67 1.37 1uqzA1 ARG 289 HG3 -0.18 -0.17 -0.10 -0.04 1.67 1.18 1uqzA1 ARG 289 HD2 -0.21 -0.02 -0.00 -0.04 3.22 2.94 1uqzA1 ARG 289 HD3 -0.22 0.10 -0.02 -0.04 3.22 3.04 1uqzA1 ASP 290 H -0.20 0.47 -0.46 -0.55 8.40 7.66 1uqzA1 ASP 290 HA -0.07 0.10 0.80 -0.75 4.63 4.70 1uqzA1 ASP 290 HB2 -0.21 0.05 -0.16 -0.04 2.71 2.35 1uqzA1 ASP 290 HB3 -0.09 0.02 0.18 -0.04 2.70 2.78 1uqzA1 PRO 291 HA -0.15 0.16 0.37 -0.51 4.44 4.31 1uqzA1 PRO 291 HB2 -0.53 -0.03 0.09 -0.04 2.28 1.77 1uqzA1 PRO 291 HB3 -0.27 0.08 0.10 -0.04 2.02 1.89 1uqzA1 PRO 291 HG2 -1.47 -0.00 0.02 -0.04 2.03 0.54 1uqzA1 PRO 291 HG3 -0.44 0.06 0.06 -0.04 2.03 1.68 1uqzA1 PRO 291 HD2 -0.23 0.07 0.08 -0.04 3.68 3.56 1uqzA1 PRO 291 HD3 -0.22 0.19 -0.44 -0.04 3.65 3.15 1uqzA1 TYR 292 H 0.01 0.16 -0.28 -0.55 8.29 7.62 1uqzA1 TYR 292 HA 0.05 0.24 0.92 -0.75 4.56 5.02 1uqzA1 TYR 292 HB2 0.28 0.10 0.05 -0.04 3.06 3.45 1uqzA1 TYR 292 HB3 0.04 0.03 0.01 -0.04 2.98 3.01 1uqzA1 TYR 292 HD2 0.06 0.07 -0.01 -0.04 7.15 7.23 1uqzA1 TYR 292 HE2 0.01 0.10 0.04 -0.04 6.85 6.96 1uqzA1 THR 293 H 0.11 0.28 -0.15 -0.55 8.28 7.97 1uqzA1 THR 293 HA 0.16 0.07 0.33 -0.75 4.39 4.20 1uqzA1 THR 293 HB 0.08 0.01 0.08 -0.04 4.32 4.46 1uqzA1 THR 293 HG23 0.10 0.05 0.07 -0.04 1.22 1.40 1uqzA1 LYS 294 H 0.13 0.10 -0.28 -0.55 8.42 7.81 1uqzA1 LYS 294 HA 0.09 0.16 0.66 -0.75 4.32 4.48 1uqzA1 LYS 294 HB2 0.08 0.02 0.04 -0.04 1.87 1.97 1uqzA1 LYS 294 HB3 0.06 -0.02 0.11 -0.04 1.79 1.90 1uqzA1 LYS 294 HG2 0.05 0.03 -0.02 -0.04 1.46 1.48 1uqzA1 LYS 294 HG3 0.06 -0.04 -0.05 -0.04 1.46 1.39 1uqzA1 LYS 294 HD2 0.04 0.01 0.01 -0.04 1.69 1.71 1uqzA1 LYS 294 HD3 0.04 -0.01 0.02 -0.04 1.68 1.68 1uqzA1 LYS 294 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 1uqzA1 LYS 294 HE3 0.03 -0.01 0.00 -0.04 2.99 2.97 1uqzA1 GLY 295 H 0.20 0.45 -0.41 -0.55 8.43 8.13 1uqzA1 GLY 295 HA2 0.14 -0.04 0.29 -0.51 4.01 3.90 1uqzA1 GLY 295 HA3 0.04 0.13 0.57 -0.51 4.01 4.24 1uqzA1 LEU 296 H -0.38 0.11 0.10 -0.55 8.37 7.66 1uqzA1 LEU 296 HA -0.70 0.20 0.80 -0.75 4.35 3.90 1uqzA1 LEU 296 HB2 -1.96 0.03 0.06 -0.04 1.64 -0.28 1uqzA1 LEU 296 HB3 -0.59 -0.07 0.14 -0.04 1.64 1.07 1uqzA1 LEU 296 HG -0.47 0.02 -0.14 -0.04 1.64 1.01 1uqzA1 LEU 296 HD13 -0.84 0.02 0.02 -0.04 0.93 0.09 1uqzA1 LEU 296 HD23 -0.21 -0.00 -0.10 -0.04 0.89 0.53 1uqzA1 PRO 297 HA -0.09 0.13 0.38 -0.51 4.44 4.35 1uqzA1 PRO 297 HB2 -0.06 -0.14 0.03 -0.04 2.28 2.08 1uqzA1 PRO 297 HB3 -0.03 0.15 0.10 -0.04 2.02 2.20 1uqzA1 PRO 297 HG2 -0.18 -0.19 0.09 -0.04 2.03 1.71 1uqzA1 PRO 297 HG3 -0.01 0.15 0.09 -0.04 2.03 2.22 1uqzA1 PRO 297 HD2 -0.84 0.07 0.25 -0.04 3.68 3.12 1uqzA1 PRO 297 HD3 -0.22 0.35 0.23 -0.04 3.65 3.98 1uqzA1 GLN 298 H -0.05 0.22 0.19 -0.55 8.47 8.28 1uqzA1 GLN 298 HA -0.05 0.07 0.34 -0.75 4.36 3.96 1uqzA1 GLN 298 HB2 -0.03 0.07 0.17 -0.04 2.15 2.32 1uqzA1 GLN 298 HB3 -0.02 0.01 0.11 -0.04 2.02 2.08 1uqzA1 GLN 298 HG2 -0.01 0.07 0.01 -0.04 2.40 2.43 1uqzA1 GLN 298 HG3 -0.02 -0.02 -0.10 -0.04 2.39 2.21 1uqzA1 GLN 298 HE21 0.00 -0.01 0.01 -0.04 6.97 6.94 1uqzA1 GLN 298 HE22 -0.01 -0.03 0.02 -0.04 7.69 7.64 1uqzA1 GLU 299 H -0.04 0.10 -0.23 -0.55 8.60 7.88 1uqzA1 GLU 299 HA -0.02 0.10 0.38 -0.75 4.29 3.99 1uqzA1 GLU 299 HB2 -0.01 0.06 0.05 -0.04 2.09 2.15 1uqzA1 GLU 299 HB3 -0.01 0.03 0.08 -0.04 1.99 2.06 1uqzA1 GLU 299 HG2 -0.00 0.06 0.02 -0.04 2.34 2.38 1uqzA1 GLU 299 HG3 -0.03 -0.14 0.02 -0.04 2.34 2.15 1uqzA1 MET 300 H -0.11 0.25 -0.22 -0.55 8.47 7.84 1uqzA1 MET 300 HA -0.05 0.09 0.63 -0.75 4.52 4.43 1uqzA1 MET 300 HB2 -0.33 0.09 0.08 -0.04 2.15 1.95 1uqzA1 MET 300 HB3 -0.21 0.01 0.03 -0.04 2.03 1.82 1uqzA1 MET 300 HG2 -0.09 -0.08 0.01 -0.04 2.63 2.42 1uqzA1 MET 300 HG3 -0.34 0.07 0.05 -0.04 2.56 2.30 1uqzA1 MET 300 HE3 0.03 0.01 0.06 -0.04 2.10 2.15 1uqzA1 GLN 301 H -0.11 0.47 -0.13 -0.55 8.47 8.16 1uqzA1 GLN 301 HA -0.04 0.03 0.53 -0.75 4.36 4.12 1uqzA1 GLN 301 HB2 -0.04 0.18 0.17 -0.04 2.15 2.42 1uqzA1 GLN 301 HB3 -0.01 -0.13 0.05 -0.04 2.02 1.89 1uqzA1 GLN 301 HG2 -0.13 0.16 -0.18 -0.04 2.40 2.22 1uqzA1 GLN 301 HG3 -0.06 -0.01 -0.03 -0.04 2.39 2.26 1uqzA1 GLN 301 HE21 0.01 0.01 0.05 -0.04 6.97 7.00 1uqzA1 GLN 301 HE22 -0.00 -0.09 0.12 -0.04 7.69 7.68 1uqzA1 ASP 302 H -0.02 0.60 -0.19 -0.55 8.40 8.25 1uqzA1 ASP 302 HA 0.02 -0.01 0.38 -0.75 4.63 4.26 1uqzA1 ASP 302 HB2 -0.00 0.27 0.20 -0.04 2.71 3.13 1uqzA1 ASP 302 HB3 0.01 -0.02 -0.02 -0.04 2.70 2.63 1uqzA1 LYS 303 H -0.00 0.39 -0.11 -0.55 8.42 8.14 1uqzA1 LYS 303 HA 0.02 0.03 0.46 -0.75 4.32 4.07 1uqzA1 LYS 303 HB2 0.00 0.05 0.21 -0.04 1.87 2.08 1uqzA1 LYS 303 HB3 0.02 0.01 0.01 -0.04 1.79 1.79 1uqzA1 LYS 303 HG2 0.01 -0.02 0.05 -0.04 1.46 1.46 1uqzA1 LYS 303 HG3 0.00 0.12 0.10 -0.04 1.46 1.65 1uqzA1 LYS 303 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 1uqzA1 LYS 303 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.58 1uqzA1 LYS 303 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.95 1uqzA1 LYS 303 HE3 0.02 0.02 -0.02 -0.04 2.99 2.98 1uqzA1 LEU 304 H 0.02 0.63 -0.17 -0.55 8.37 8.30 1uqzA1 LEU 304 HA 0.04 0.06 0.44 -0.75 4.35 4.13 1uqzA1 LEU 304 HB2 0.05 0.03 0.11 -0.04 1.64 1.79 1uqzA1 LEU 304 HB3 0.06 0.03 0.20 -0.04 1.64 1.89 1uqzA1 LEU 304 HG 0.26 -0.09 -0.25 -0.04 1.64 1.52 1uqzA1 LEU 304 HD13 0.13 -0.00 -0.01 -0.04 0.93 1.01 1uqzA1 LEU 304 HD23 0.16 0.00 0.01 -0.04 0.89 1.02 1uqzA1 ALA 305 H 0.06 0.62 -0.11 -0.55 8.40 8.43 1uqzA1 ALA 305 HA 0.13 -0.06 0.45 -0.75 4.34 4.11 1uqzA1 ALA 305 HB3 0.06 0.01 -0.02 -0.04 1.41 1.41 1uqzA1 LYS 306 H 0.05 0.58 -0.14 -0.55 8.42 8.36 1uqzA1 LYS 306 HA 0.05 0.01 0.44 -0.75 4.32 4.06 1uqzA1 LYS 306 HB2 0.03 0.01 0.12 -0.04 1.87 1.99 1uqzA1 LYS 306 HB3 0.03 0.12 0.18 -0.04 1.79 2.08 1uqzA1 LYS 306 HG2 0.02 -0.02 0.01 -0.04 1.46 1.43 1uqzA1 LYS 306 HG3 0.02 0.01 -0.13 -0.04 1.46 1.32 1uqzA1 LYS 306 HD2 0.03 -0.06 0.09 -0.04 1.69 1.71 1uqzA1 LYS 306 HD3 0.03 0.01 0.03 -0.04 1.68 1.70 1uqzA1 LYS 306 HE2 0.02 0.01 -0.00 -0.04 2.99 2.98 1uqzA1 LYS 306 HE3 0.02 -0.00 -0.00 -0.04 2.99 2.96 1uqzA1 ARG 307 H 0.04 0.53 -0.18 -0.55 8.46 8.29 1uqzA1 ARG 307 HA -0.00 0.00 0.42 -0.75 4.34 4.01 1uqzA1 ARG 307 HB2 -0.01 0.11 0.18 -0.04 1.90 2.13 1uqzA1 ARG 307 HB3 -0.04 0.06 0.21 -0.04 1.80 1.98 1uqzA1 ARG 307 HG2 -0.08 -0.02 -0.04 -0.04 1.67 1.49 1uqzA1 ARG 307 HG3 -0.17 -0.08 -0.28 -0.04 1.67 1.10 1uqzA1 ARG 307 HD2 -0.04 -0.17 0.02 -0.04 3.22 2.99 1uqzA1 ARG 307 HD3 -0.02 0.07 0.04 -0.04 3.22 3.27 1uqzA1 TYR 308 H 0.13 0.60 -0.06 -0.55 8.29 8.42 1uqzA1 TYR 308 HA 0.10 0.02 0.50 -0.75 4.56 4.43 1uqzA1 TYR 308 HB2 0.04 0.09 0.14 -0.04 3.06 3.29 1uqzA1 TYR 308 HB3 0.02 -0.00 -0.08 -0.04 2.98 2.88 1uqzA1 TYR 308 HD2 0.20 -0.01 -0.06 -0.04 7.15 7.24 1uqzA1 TYR 308 HE2 0.32 0.02 -0.16 -0.04 6.85 6.99 1uqzA1 GLU 309 H 0.14 0.55 -0.22 -0.55 8.60 8.53 1uqzA1 GLU 309 HA 0.13 0.03 0.39 -0.75 4.29 4.08 1uqzA1 GLU 309 HB2 0.07 0.03 0.07 -0.04 2.09 2.22 1uqzA1 GLU 309 HB3 0.07 0.07 0.15 -0.04 1.99 2.24 1uqzA1 GLU 309 HG2 0.07 -0.02 -0.17 -0.04 2.34 2.17 1uqzA1 GLU 309 HG3 0.07 0.04 -0.03 -0.04 2.34 2.37 1uqzA1 ASP 310 H 0.05 0.71 -0.05 -0.55 8.40 8.56 1uqzA1 ASP 310 HA 0.02 0.00 0.43 -0.75 4.63 4.32 1uqzA1 ASP 310 HB2 -0.01 0.22 0.21 -0.04 2.71 3.09 1uqzA1 ASP 310 HB3 -0.02 -0.12 0.01 -0.04 2.70 2.53 1uqzA1 LEU 311 H -0.01 0.47 -0.27 -0.55 8.37 8.02 1uqzA1 LEU 311 HA -0.34 -0.04 0.35 -0.75 4.35 3.56 1uqzA1 LEU 311 HB2 -0.15 0.07 0.10 -0.04 1.64 1.62 1uqzA1 LEU 311 HB3 0.01 0.14 0.16 -0.04 1.64 1.92 1uqzA1 LEU 311 HG -1.77 -0.01 -0.20 -0.04 1.64 -0.38 1uqzA1 LEU 311 HD13 -0.35 -0.02 -0.01 -0.04 0.93 0.50 1uqzA1 LEU 311 HD23 0.03 -0.00 -0.05 -0.04 0.89 0.82 1uqzA1 PHE 312 H 0.18 0.63 -0.06 -0.55 8.34 8.54 1uqzA1 PHE 312 HA -0.32 0.00 0.46 -0.75 4.62 4.00 1uqzA1 PHE 312 HB2 0.05 0.09 0.12 -0.04 3.15 3.37 1uqzA1 PHE 312 HB3 0.19 0.03 0.03 -0.04 3.06 3.27 1uqzA1 PHE 312 HD2 -0.07 0.09 0.00 -0.04 7.28 7.26 1uqzA1 PHE 312 HE2 0.10 0.01 -0.06 -0.04 7.38 7.39 1uqzA1 PHE 312 HZ 0.02 -0.01 -0.08 -0.04 7.32 7.21 1uqzA1 LYS 313 H 0.07 0.64 -0.18 -0.55 8.42 8.39 1uqzA1 LYS 313 HA 0.12 0.05 0.53 -0.75 4.32 4.27 1uqzA1 LYS 313 HB2 0.03 0.14 0.17 -0.04 1.87 2.17 1uqzA1 LYS 313 HB3 0.05 -0.07 -0.01 -0.04 1.79 1.72 1uqzA1 LYS 313 HG2 0.07 -0.02 0.04 -0.04 1.46 1.51 1uqzA1 LYS 313 HG3 0.09 0.13 0.07 -0.04 1.46 1.70 1uqzA1 LYS 313 HD2 0.05 -0.04 -0.06 -0.04 1.69 1.59 1uqzA1 LYS 313 HD3 0.04 -0.03 -0.13 -0.04 1.68 1.52 1uqzA1 LYS 313 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 1uqzA1 LYS 313 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 1uqzA1 LEU 314 H -0.08 0.46 -0.22 -0.55 8.37 7.98 1uqzA1 LEU 314 HA 0.09 0.00 0.43 -0.75 4.35 4.12 1uqzA1 LEU 314 HB2 -0.02 -0.04 0.12 -0.04 1.64 1.66 1uqzA1 LEU 314 HB3 -0.19 0.23 0.19 -0.04 1.64 1.83 1uqzA1 LEU 314 HG 0.22 0.03 -0.27 -0.04 1.64 1.59 1uqzA1 LEU 314 HD13 0.20 -0.03 0.01 -0.04 0.93 1.07 1uqzA1 LEU 314 HD23 0.04 -0.03 -0.08 -0.04 0.89 0.78 1uqzA1 PHE 315 H -0.18 0.43 -0.11 -0.55 8.34 7.93 1uqzA1 PHE 315 HA -0.05 0.00 0.28 -0.75 4.62 4.10 1uqzA1 PHE 315 HB2 -0.17 0.08 0.10 -0.04 3.15 3.12 1uqzA1 PHE 315 HB3 -0.38 0.03 -0.10 -0.04 3.06 2.56 1uqzA1 PHE 315 HD2 -1.09 -0.01 -0.12 -0.04 7.28 6.02 1uqzA1 PHE 315 HE2 -1.24 -0.06 -0.08 -0.04 7.38 5.95 1uqzA1 PHE 315 HZ -1.11 -0.08 -0.06 -0.04 7.32 6.03 1uqzA1 ILE 316 H 0.30 0.63 -0.18 -0.55 8.25 8.44 1uqzA1 ILE 316 HA 0.30 0.04 0.40 -0.75 4.18 4.16 1uqzA1 ILE 316 HB 0.18 0.07 0.18 -0.04 1.89 2.27 1uqzA1 ILE 316 HG12 0.22 -0.01 -0.00 -0.04 1.49 1.66 1uqzA1 ILE 316 HG13 0.52 0.00 0.03 -0.04 1.21 1.73 1uqzA1 ILE 316 HG23 0.07 -0.01 -0.10 -0.04 0.93 0.85 1uqzA1 ILE 316 HD13 0.25 -0.01 -0.11 -0.04 0.88 0.96 1uqzA1 LYS 317 H 0.11 0.52 -0.19 -0.55 8.42 8.30 1uqzA1 LYS 317 HA -0.04 -0.01 0.39 -0.75 4.32 3.91 1uqzA1 LYS 317 HB2 -0.01 0.01 0.14 -0.04 1.87 1.96 1uqzA1 LYS 317 HB3 -0.02 0.16 0.18 -0.04 1.79 2.07 1uqzA1 LYS 317 HG2 -0.64 0.00 -0.16 -0.04 1.46 0.62 1uqzA1 LYS 317 HG3 -0.15 -0.03 0.06 -0.04 1.46 1.30 1uqzA1 LYS 317 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.60 1uqzA1 LYS 317 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.62 1uqzA1 LYS 317 HE2 -0.11 0.01 -0.03 -0.04 2.99 2.82 1uqzA1 LYS 317 HE3 -0.04 -0.00 -0.00 -0.04 2.99 2.90 1uqzA1 HIS 318 H 0.18 0.41 -0.42 -0.55 8.41 8.04 1uqzA1 HIS 318 HA 0.09 0.12 0.82 -0.75 4.63 4.91 1uqzA1 HIS 318 HB2 0.13 0.08 0.07 -0.04 3.26 3.50 1uqzA1 HIS 318 HB3 0.10 -0.09 0.16 -0.04 3.20 3.32 1uqzA1 HIS 318 HD2 0.09 0.08 -0.02 -0.04 6.97 7.09 1uqzA1 HIS 318 HE1 0.04 -0.03 -0.04 -0.04 7.75 7.68 1uqzA1 SER 319 H 0.15 0.49 -0.31 -0.55 8.46 8.26 1uqzA1 SER 319 HA 0.37 0.04 0.36 -0.75 4.49 4.51 1uqzA1 SER 319 HB2 0.11 0.00 0.16 -0.04 3.95 4.17 1uqzA1 SER 319 HB3 0.18 0.02 0.22 -0.04 3.93 4.32 1uqzA1 ASP 320 H 0.10 0.07 -0.29 -0.55 8.40 7.73 1uqzA1 ASP 320 HA 0.07 0.13 0.43 -0.75 4.63 4.50 1uqzA1 ASP 320 HB2 0.05 -0.01 0.10 -0.04 2.71 2.81 1uqzA1 ASP 320 HB3 0.05 -0.01 0.10 -0.04 2.70 2.80 1uqzA1 LYS 321 H 0.13 0.47 -0.32 -0.55 8.42 8.15 1uqzA1 LYS 321 HA 0.06 0.16 0.79 -0.75 4.32 4.57 1uqzA1 LYS 321 HB2 0.11 0.09 0.06 -0.04 1.87 2.09 1uqzA1 LYS 321 HB3 0.06 -0.06 0.13 -0.04 1.79 1.87 1uqzA1 LYS 321 HG2 0.08 0.03 -0.04 -0.04 1.46 1.48 1uqzA1 LYS 321 HG3 0.14 -0.07 -0.08 -0.04 1.46 1.41 1uqzA1 LYS 321 HD2 0.09 -0.03 -0.06 -0.04 1.69 1.66 1uqzA1 LYS 321 HD3 0.03 0.03 -0.07 -0.04 1.68 1.63 1uqzA1 LYS 321 HE2 0.11 -0.07 -0.03 -0.04 2.99 2.96 1uqzA1 LYS 321 HE3 0.10 0.02 -0.04 -0.04 2.99 3.04 1uqzA1 ILE 322 H 0.10 0.44 -0.08 -0.55 8.25 8.16 1uqzA1 ILE 322 HA -0.10 0.19 0.91 -0.75 4.18 4.43 1uqzA1 ILE 322 HB 0.04 0.12 0.05 -0.04 1.89 2.06 1uqzA1 ILE 322 HG12 -0.01 -0.09 -0.14 -0.04 1.49 1.21 1uqzA1 ILE 322 HG13 0.06 0.00 -0.19 -0.04 1.21 1.05 1uqzA1 ILE 322 HG23 -0.51 -0.05 -0.17 -0.04 0.93 0.17 1uqzA1 ILE 322 HD13 -0.06 0.00 -0.12 -0.04 0.88 0.65 1uqzA1 ASP 323 H -0.34 0.56 0.35 -0.55 8.40 8.42 1uqzA1 ASP 323 HA -0.09 0.26 0.76 -0.75 4.63 4.82 1uqzA1 ASP 323 HB2 -1.04 -0.03 -0.01 -0.04 2.71 1.59 1uqzA1 ASP 323 HB3 -0.37 -0.07 -0.06 -0.04 2.70 2.15 1uqzA1 ARG 324 H -0.28 0.22 0.13 -0.55 8.46 7.97 1uqzA1 ARG 324 HA 0.01 0.25 0.76 -0.75 4.34 4.61 1uqzA1 ARG 324 HB2 -0.05 0.12 -0.47 -0.04 1.90 1.46 1uqzA1 ARG 324 HB3 0.07 -0.11 -0.17 -0.04 1.80 1.54 1uqzA1 ARG 324 HG2 0.05 -0.05 -0.46 -0.04 1.67 1.18 1uqzA1 ARG 324 HG3 0.05 0.02 -0.32 -0.04 1.67 1.38 1uqzA1 ARG 324 HD2 0.14 -0.06 -0.30 -0.04 3.22 2.95 1uqzA1 ARG 324 HD3 0.05 0.06 -0.25 -0.04 3.22 3.04 1uqzA1 ALA 325 H 0.00 0.81 0.16 -0.55 8.40 8.82 1uqzA1 ALA 325 HA -0.20 0.16 0.76 -0.75 4.34 4.30 1uqzA1 ALA 325 HB3 -0.35 0.01 0.05 -0.04 1.41 1.08 1uqzA1 THR 326 H -0.03 0.81 0.12 -0.55 8.28 8.64 1uqzA1 THR 326 HA 0.14 0.11 0.84 -0.75 4.39 4.74 1uqzA1 THR 326 HB 0.07 0.04 0.00 -0.04 4.32 4.39 1uqzA1 THR 326 HG23 0.12 -0.04 -0.51 -0.04 1.22 0.74 1uqzA1 PHE 327 H 0.38 0.70 0.20 -0.55 8.34 9.06 1uqzA1 PHE 327 HA 0.26 0.11 0.74 -0.75 4.62 4.98 1uqzA1 PHE 327 HB2 0.12 0.07 0.24 -0.04 3.15 3.53 1uqzA1 PHE 327 HB3 0.21 0.02 0.04 -0.04 3.06 3.29 1uqzA1 PHE 327 HD2 0.33 0.16 0.03 -0.04 7.28 7.76 1uqzA1 PHE 327 HE2 0.09 0.02 -0.06 -0.04 7.38 7.39 1uqzA1 PHE 327 HZ -0.18 0.01 -0.07 -0.04 7.32 7.05 1uqzA1 TRP 328 H 0.51 0.75 -0.05 -0.55 7.97 8.63 1uqzA1 TRP 328 HA 0.01 0.07 0.53 -0.75 4.62 4.47 1uqzA1 TRP 328 HB2 0.06 0.04 -0.17 -0.04 3.23 3.13 1uqzA1 TRP 328 HB3 0.29 -0.05 0.06 -0.04 3.23 3.48 1uqzA1 TRP 328 HD1 -0.53 -0.12 0.01 -0.04 7.22 6.54 1uqzA1 TRP 328 HE1 -0.51 -0.01 -0.04 -0.04 10.20 9.61 1uqzA1 TRP 328 HE3 -0.16 0.12 -0.09 -0.04 7.59 7.41 1uqzA1 TRP 328 HZ2 -0.28 0.17 -0.00 -0.04 7.44 7.28 1uqzA1 TRP 328 HZ3 -0.38 0.08 -0.17 -0.04 7.13 6.62 1uqzA1 TRP 328 HH2 -0.88 0.08 -0.17 -0.04 7.19 6.17 1uqzA1 GLY 329 H -0.09 0.38 -0.06 -0.55 8.43 8.10 1uqzA1 GLY 329 HA2 -0.20 0.14 0.35 -0.51 4.01 3.79 1uqzA1 GLY 329 HA3 0.02 0.10 0.62 -0.51 4.01 4.24 1uqzA1 VAL 330 H -0.06 0.03 0.13 -0.55 8.24 7.79 1uqzA1 VAL 330 HA 0.02 0.26 0.81 -0.75 4.13 4.47 1uqzA1 VAL 330 HB -0.07 -0.11 0.12 -0.04 2.12 2.03 1uqzA1 VAL 330 HG13 -0.07 0.01 -0.15 -0.04 0.97 0.72 1uqzA1 VAL 330 HG23 -0.22 0.04 -0.07 -0.04 0.95 0.65 1uqzA1 SER 331 H 0.03 0.05 0.13 -0.55 8.46 8.12 1uqzA1 SER 331 HA 0.16 0.29 0.91 -0.75 4.49 5.10 1uqzA1 SER 331 HB2 0.09 0.19 -0.12 -0.04 3.95 4.07 1uqzA1 SER 331 HB3 0.06 0.06 -0.19 -0.04 3.93 3.82 1uqzA1 ASP 332 H 0.10 0.58 0.13 -0.55 8.40 8.66 1uqzA1 ASP 332 HA 0.09 0.02 0.23 -0.75 4.63 4.21 1uqzA1 ASP 332 HB2 0.04 -0.13 0.08 -0.04 2.71 2.66 1uqzA1 ASP 332 HB3 -0.07 0.23 0.08 -0.04 2.70 2.90 1uqzA1 ASP 333 H 0.03 0.06 -0.38 -0.55 8.40 7.56 1uqzA1 ASP 333 HA -0.00 0.14 0.33 -0.75 4.63 4.34 1uqzA1 ASP 333 HB2 0.01 0.06 0.06 -0.04 2.71 2.80 1uqzA1 ASP 333 HB3 0.01 -0.00 0.12 -0.04 2.70 2.79 1uqzA1 ALA 334 H 0.04 0.29 -0.31 -0.55 8.40 7.88 1uqzA1 ALA 334 HA 0.04 0.20 0.65 -0.75 4.34 4.47 1uqzA1 ALA 334 HB3 0.00 -0.04 0.09 -0.04 1.41 1.42 1uqzA1 SER 335 H 0.09 0.37 -0.29 -0.55 8.46 8.09 1uqzA1 SER 335 HA 0.26 0.12 0.38 -0.75 4.49 4.50 1uqzA1 SER 335 HB2 0.19 0.01 -0.00 -0.04 3.95 4.11 1uqzA1 SER 335 HB3 0.12 0.12 0.08 -0.04 3.93 4.21 1uqzA1 TRP 336 H 0.75 0.25 0.20 -0.55 7.97 8.62 1uqzA1 TRP 336 HA 0.13 0.11 0.40 -0.75 4.62 4.51 1uqzA1 TRP 336 HB2 0.16 0.01 0.09 -0.04 3.23 3.44 1uqzA1 TRP 336 HB3 0.25 0.04 0.12 -0.04 3.23 3.60 1uqzA1 TRP 336 HD1 0.40 -0.01 0.09 -0.04 7.22 7.66 1uqzA1 TRP 336 HE1 0.24 0.04 -0.06 -0.04 10.20 10.39 1uqzA1 TRP 336 HE3 -0.12 0.00 -0.07 -0.04 7.59 7.36 1uqzA1 TRP 336 HZ2 -1.37 -0.01 -0.07 -0.04 7.44 5.95 1uqzA1 TRP 336 HZ3 -1.30 -0.00 -0.07 -0.04 7.13 5.71 1uqzA1 TRP 336 HH2 -0.83 -0.03 -0.07 -0.04 7.19 6.22 1uqzA1 LEU 337 H 0.02 0.03 -0.42 -0.55 8.37 7.45 1uqzA1 LEU 337 HA -0.44 0.29 0.53 -0.75 4.35 3.98 1uqzA1 LEU 337 HB2 -0.00 -0.07 -0.05 -0.04 1.64 1.48 1uqzA1 LEU 337 HB3 -0.08 0.04 0.08 -0.04 1.64 1.64 1uqzA1 LEU 337 HG -0.31 -0.07 -0.05 -0.04 1.64 1.16 1uqzA1 LEU 337 HD13 0.16 -0.01 -0.12 -0.04 0.93 0.92 1uqzA1 LEU 337 HD23 -0.68 0.02 -0.08 -0.04 0.89 0.12 1uqzA1 ASN 338 H 0.04 0.38 -0.34 -0.55 8.53 8.06 1uqzA1 ASN 338 HA 0.00 0.02 0.56 -0.75 4.76 4.59 1uqzA1 ASN 338 HB2 0.05 0.09 0.07 -0.04 2.88 3.05 1uqzA1 ASN 338 HB3 0.02 0.11 0.11 -0.04 2.79 2.99 1uqzA1 ASN 338 HD21 -0.00 0.32 0.16 -0.04 7.03 7.46 1uqzA1 ASN 338 HD22 0.04 0.09 0.00 -0.04 7.74 7.83 1uqzA1 GLY 339 H 0.06 0.28 -0.26 -0.55 8.43 7.97 1uqzA1 GLY 339 HA2 0.04 0.02 0.91 -0.51 4.01 4.47 1uqzA1 GLY 339 HA3 0.09 -0.05 0.26 -0.51 4.01 3.80 1uqzA1 PHE 340 H -0.02 0.22 -0.08 -0.55 8.34 7.91 1uqzA1 PHE 340 HA -0.09 0.14 0.62 -0.75 4.62 4.54 1uqzA1 PHE 340 HB2 -0.02 0.01 -0.12 -0.04 3.15 2.97 1uqzA1 PHE 340 HB3 -0.73 -0.01 -0.02 -0.04 3.06 2.26 1uqzA1 PHE 340 HD2 -0.42 0.01 -0.15 -0.04 7.28 6.68 1uqzA1 PHE 340 HE2 0.14 -0.02 -0.05 -0.04 7.38 7.40 1uqzA1 PHE 340 HZ 0.31 -0.04 -0.04 -0.04 7.32 7.52 1uqzA1 PRO 341 HA -1.11 0.04 0.31 -0.51 4.44 3.16 1uqzA1 PRO 341 HB2 -0.43 0.08 0.02 -0.04 2.28 1.91 1uqzA1 PRO 341 HB3 -1.23 -0.04 0.05 -0.04 2.02 0.76 1uqzA1 PRO 341 HG2 -0.52 0.13 -0.03 -0.04 2.03 1.57 1uqzA1 PRO 341 HG3 -1.16 -0.08 0.03 -0.04 2.03 0.78 1uqzA1 PRO 341 HD2 -0.29 0.15 0.41 -0.04 3.68 3.91 1uqzA1 PRO 341 HD3 -0.33 0.02 -0.03 -0.04 3.65 3.27 1uqzA1 ILE 342 H -0.18 0.17 -0.33 -0.55 8.25 7.36 1uqzA1 ILE 342 HA -0.02 0.34 0.86 -0.75 4.18 4.60 1uqzA1 ILE 342 HB -0.08 -0.07 -0.07 -0.04 1.89 1.63 1uqzA1 ILE 342 HG12 -0.07 0.12 -0.23 -0.04 1.49 1.26 1uqzA1 ILE 342 HG13 -0.17 -0.20 -0.36 -0.04 1.21 0.44 1uqzA1 ILE 342 HG23 0.05 0.05 -0.31 -0.04 0.93 0.67 1uqzA1 ILE 342 HD13 -0.21 0.02 -0.07 -0.04 0.88 0.58 1uqzA1 PRO 343 HA 0.04 0.01 0.56 -0.51 4.44 4.54 1uqzA1 PRO 343 HB2 0.01 -0.02 0.03 -0.04 2.28 2.26 1uqzA1 PRO 343 HB3 0.03 0.01 0.13 -0.04 2.02 2.16 1uqzA1 PRO 343 HG2 0.05 -0.04 0.12 -0.04 2.03 2.12 1uqzA1 PRO 343 HG3 0.03 0.00 0.11 -0.04 2.03 2.13 1uqzA1 PRO 343 HD2 0.05 0.24 0.24 -0.04 3.68 4.17 1uqzA1 PRO 343 HD3 0.02 0.18 0.15 -0.04 3.65 3.96 1uqzA1 GLY 344 H 0.03 0.14 0.27 -0.55 8.43 8.32 1uqzA1 GLY 344 HA2 -0.02 -0.04 0.30 -0.51 4.01 3.75 1uqzA1 GLY 344 HA3 -0.10 -0.00 0.16 -0.51 4.01 3.56 1uqzA1 ARG 345 H 0.06 0.47 0.00 -0.55 8.46 8.45 1uqzA1 ARG 345 HA 0.19 0.10 0.79 -0.75 4.34 4.67 1uqzA1 ARG 345 HB2 0.03 0.12 -0.02 -0.04 1.90 1.99 1uqzA1 ARG 345 HB3 0.05 -0.12 -0.01 -0.04 1.80 1.68 1uqzA1 ARG 345 HG2 0.18 -0.03 -0.19 -0.04 1.67 1.59 1uqzA1 ARG 345 HG3 0.07 0.14 -0.26 -0.04 1.67 1.58 1uqzA1 ARG 345 HD2 -0.05 0.06 -0.04 -0.04 3.22 3.15 1uqzA1 ARG 345 HD3 -0.12 -0.03 -0.15 -0.04 3.22 2.88 1uqzA1 THR 346 H 0.08 0.14 0.04 -0.55 8.28 8.00 1uqzA1 THR 346 HA -0.06 0.17 0.89 -0.75 4.39 4.64 1uqzA1 THR 346 HB 0.12 -0.10 0.01 -0.04 4.32 4.30 1uqzA1 THR 346 HG23 -0.14 0.01 -0.09 -0.04 1.22 0.97 1uqzA1 ASN 347 H -0.10 0.20 0.00 -0.55 8.53 8.10 1uqzA1 ASN 347 HA 0.12 0.17 0.76 -0.75 4.76 5.05 1uqzA1 ASN 347 HB2 0.01 0.21 -0.25 -0.04 2.88 2.80 1uqzA1 ASN 347 HB3 0.02 -0.07 -0.19 -0.04 2.79 2.52 1uqzA1 ASN 347 HD21 0.06 -0.14 0.04 -0.04 7.03 6.96 1uqzA1 ASN 347 HD22 0.01 0.38 -0.04 -0.04 7.74 8.05 1uqzA1 TYR 348 H 0.22 0.09 0.03 -0.55 8.29 8.08 1uqzA1 TYR 348 HA 0.09 0.13 0.84 -0.75 4.56 4.86 1uqzA1 TYR 348 HB2 0.05 0.01 0.11 -0.04 3.06 3.18 1uqzA1 TYR 348 HB3 0.05 -0.02 0.14 -0.04 2.98 3.10 1uqzA1 TYR 348 HD2 0.07 -0.06 -0.09 -0.04 7.15 7.04 1uqzA1 TYR 348 HE2 0.11 0.03 -0.09 -0.04 6.85 6.86 1uqzA1 PRO 349 HA 0.24 0.40 0.41 -0.51 4.44 4.99 1uqzA1 PRO 349 HB2 0.31 0.04 -0.10 -0.04 2.28 2.48 1uqzA1 PRO 349 HB3 0.24 0.04 -0.08 -0.04 2.02 2.19 1uqzA1 PRO 349 HG2 0.17 -0.03 -0.07 -0.04 2.03 2.06 1uqzA1 PRO 349 HG3 0.14 -0.04 -0.06 -0.04 2.03 2.03 1uqzA1 PRO 349 HD2 0.15 0.07 0.02 -0.04 3.68 3.89 1uqzA1 PRO 349 HD3 0.06 0.22 -0.43 -0.04 3.65 3.46 1uqzA1 LEU 350 H 0.21 0.05 -0.24 -0.55 8.37 7.85 1uqzA1 LEU 350 HA 0.30 0.25 0.67 -0.75 4.35 4.83 1uqzA1 LEU 350 HB2 0.16 -0.07 -0.23 -0.04 1.64 1.45 1uqzA1 LEU 350 HB3 0.14 0.04 -0.09 -0.04 1.64 1.69 1uqzA1 LEU 350 HG 0.28 -0.16 -0.41 -0.04 1.64 1.30 1uqzA1 LEU 350 HD13 0.18 0.01 -0.61 -0.04 0.93 0.47 1uqzA1 LEU 350 HD23 0.41 0.09 -0.24 -0.04 0.89 1.11 1uqzA1 LEU 351 H -0.10 0.27 0.11 -0.55 8.37 8.10 1uqzA1 LEU 351 HA -0.29 0.09 0.46 -0.75 4.35 3.86 1uqzA1 LEU 351 HB2 -0.46 0.11 0.08 -0.04 1.64 1.33 1uqzA1 LEU 351 HB3 -0.60 -0.06 0.11 -0.04 1.64 1.04 1uqzA1 LEU 351 HG -0.89 0.01 -0.03 -0.04 1.64 0.69 1uqzA1 LEU 351 HD13 -0.63 0.03 -0.02 -0.04 0.93 0.27 1uqzA1 LEU 351 HD23 -0.77 -0.00 -0.23 -0.04 0.89 -0.15 1uqzA1 PHE 352 H 0.10 0.18 0.00 -0.55 8.34 8.07 1uqzA1 PHE 352 HA -0.11 0.25 0.84 -0.75 4.62 4.84 1uqzA1 PHE 352 HB2 -0.04 0.05 0.01 -0.04 3.15 3.13 1uqzA1 PHE 352 HB3 -0.07 -0.04 -0.18 -0.04 3.06 2.73 1uqzA1 PHE 352 HD2 -0.14 0.10 -0.24 -0.04 7.28 6.96 1uqzA1 PHE 352 HE2 -0.34 0.04 -0.03 -0.04 7.38 7.01 1uqzA1 PHE 352 HZ -0.32 0.03 -0.02 -0.04 7.32 6.97 1uqzA1 ASP 353 H 0.08 0.70 0.18 -0.55 8.40 8.82 1uqzA1 ASP 353 HA 0.11 0.14 0.61 -0.75 4.63 4.74 1uqzA1 ASP 353 HB2 0.11 -0.03 0.20 -0.04 2.71 2.94 1uqzA1 ASP 353 HB3 0.07 0.11 0.06 -0.04 2.70 2.90 1uqzA1 ARG 354 H 0.09 0.26 0.17 -0.55 8.46 8.42 1uqzA1 ARG 354 HA 0.04 -0.02 0.44 -0.75 4.34 4.04 1uqzA1 ARG 354 HB2 0.06 0.05 0.11 -0.04 1.90 2.08 1uqzA1 ARG 354 HB3 0.03 0.09 0.11 -0.04 1.80 2.00 1uqzA1 ARG 354 HG2 0.00 -0.04 0.02 -0.04 1.67 1.61 1uqzA1 ARG 354 HG3 0.01 -0.11 0.03 -0.04 1.67 1.56 1uqzA1 ARG 354 HD2 0.01 0.02 0.01 -0.04 3.22 3.21 1uqzA1 ARG 354 HD3 0.01 0.05 0.02 -0.04 3.22 3.25 1uqzA1 LYS 355 H 0.06 -0.01 -0.39 -0.55 8.42 7.52 1uqzA1 LYS 355 HA 0.03 0.26 0.81 -0.75 4.32 4.67 1uqzA1 LYS 355 HB2 0.04 -0.06 0.02 -0.04 1.87 1.83 1uqzA1 LYS 355 HB3 0.03 0.08 0.13 -0.04 1.79 1.99 1uqzA1 LEU 356 H 0.05 0.41 -0.35 -0.55 8.37 7.93 1uqzA1 LEU 356 HA 0.07 0.03 0.18 -0.75 4.35 3.87 1uqzA1 LEU 356 HB2 -0.01 0.20 0.07 -0.04 1.64 1.85 1uqzA1 LEU 356 HB3 -0.08 0.00 0.12 -0.04 1.64 1.65 1uqzA1 LEU 356 HG -0.01 0.00 -0.36 -0.04 1.64 1.23 1uqzA1 LEU 356 HD13 -0.04 0.00 -0.13 -0.04 0.93 0.71 1uqzA1 LEU 356 HD23 -0.04 0.00 -0.08 -0.04 0.89 0.73 1uqzA1 GLN 357 H 0.07 -0.13 -0.29 -0.55 8.47 7.57 1uqzA1 GLN 357 HA 0.06 0.27 0.69 -0.75 4.36 4.63 1uqzA1 GLN 357 HB2 0.05 -0.18 0.01 -0.04 2.15 1.98 1uqzA1 GLN 357 HB3 0.04 0.15 0.01 -0.04 2.02 2.18 1uqzA1 GLN 357 HG2 0.04 -0.05 -0.18 -0.04 2.40 2.18 1uqzA1 GLN 357 HG3 0.04 0.01 -0.03 -0.04 2.39 2.36 1uqzA1 GLN 357 HE21 0.03 0.02 0.01 -0.04 6.97 6.99 1uqzA1 GLN 357 HE22 0.05 -0.00 0.03 -0.04 7.69 7.72 1uqzA1 PRO 358 HA -0.81 0.15 0.66 -0.51 4.44 3.92 1uqzA1 PRO 358 HB2 -1.02 0.03 0.01 -0.04 2.28 1.26 1uqzA1 PRO 358 HB3 -1.52 0.05 0.12 -0.04 2.02 0.63 1uqzA1 PRO 358 HG2 0.06 -0.00 0.12 -0.04 2.03 2.17 1uqzA1 PRO 358 HG3 -0.21 0.09 0.09 -0.04 2.03 1.95 1uqzA1 PRO 358 HD2 0.01 0.07 0.26 -0.04 3.68 3.98 1uqzA1 PRO 358 HD3 -0.02 0.22 0.20 -0.04 3.65 4.02 1uqzA1 LYS 359 H -0.38 0.66 0.39 -0.55 8.42 8.54 1uqzA1 LYS 359 HA -0.00 0.15 0.72 -0.75 4.32 4.44 1uqzA1 LYS 359 HB2 -0.10 0.07 0.07 -0.04 1.87 1.87 1uqzA1 LYS 359 HB3 -0.00 -0.10 0.13 -0.04 1.79 1.77 1uqzA1 LYS 359 HG2 0.03 -0.02 -0.02 -0.04 1.46 1.41 1uqzA1 LYS 359 HG3 -0.04 0.01 -0.14 -0.04 1.46 1.25 1uqzA1 LYS 359 HD2 0.09 -0.14 -0.35 -0.04 1.69 1.25 1uqzA1 LYS 359 HD3 -0.01 0.06 -0.52 -0.04 1.68 1.17 1uqzA1 LYS 359 HE2 0.07 -0.03 -0.03 -0.04 2.99 2.96 1uqzA1 LYS 359 HE3 0.11 -0.07 -0.03 -0.04 2.99 2.96 1uqzA1 ASP 360 H 0.05 0.16 0.14 -0.55 8.40 8.21 1uqzA1 ASP 360 HA 0.25 0.10 0.32 -0.75 4.63 4.55 1uqzA1 ASP 360 HB2 0.05 0.01 0.08 -0.04 2.71 2.81 1uqzA1 ASP 360 HB3 0.07 0.05 0.00 -0.04 2.70 2.79 1uqzA1 ALA 361 H 0.02 0.07 -0.28 -0.55 8.40 7.66 1uqzA1 ALA 361 HA 0.04 0.06 0.36 -0.75 4.34 4.04 1uqzA1 ALA 361 HB3 0.02 0.02 -0.06 -0.04 1.41 1.35 1uqzA1 TYR 362 H -0.15 0.26 -0.19 -0.55 8.29 7.65 1uqzA1 TYR 362 HA -0.44 0.04 0.42 -0.75 4.56 3.82 1uqzA1 TYR 362 HB2 -0.76 0.02 0.20 -0.04 3.06 2.49 1uqzA1 TYR 362 HB3 -0.77 0.18 0.15 -0.04 2.98 2.50 1uqzA1 TYR 362 HD2 -1.27 -0.01 -0.10 -0.04 7.15 5.73 1uqzA1 TYR 362 HE2 -0.21 0.01 -0.01 -0.04 6.85 6.59 1uqzA1 PHE 363 H -0.12 0.29 -0.13 -0.55 8.34 7.82 1uqzA1 PHE 363 HA -0.11 0.05 0.53 -0.75 4.62 4.34 1uqzA1 PHE 363 HB2 0.01 0.07 0.10 -0.04 3.15 3.30 1uqzA1 PHE 363 HB3 0.00 -0.00 0.04 -0.04 3.06 3.06 1uqzA1 PHE 363 HD2 0.05 -0.01 -0.06 -0.04 7.28 7.22 1uqzA1 PHE 363 HE2 0.07 0.05 -0.08 -0.04 7.38 7.38 1uqzA1 PHE 363 HZ 0.01 0.01 -0.01 -0.04 7.32 7.28 1uqzA1 ARG 364 H 0.05 0.42 -0.14 -0.55 8.46 8.23 1uqzA1 ARG 364 HA 0.04 0.03 0.46 -0.75 4.34 4.12 1uqzA1 ARG 364 HB2 0.02 0.00 0.12 -0.04 1.90 2.00 1uqzA1 ARG 364 HB3 0.04 0.00 0.01 -0.04 1.80 1.81 1uqzA1 ARG 364 HG2 0.07 0.08 0.01 -0.04 1.67 1.78 1uqzA1 ARG 364 HG3 0.05 0.00 -0.11 -0.04 1.67 1.58 1uqzA1 ARG 364 HD2 0.04 0.00 -0.03 -0.04 3.22 3.20 1uqzA1 ARG 364 HD3 0.05 0.00 -0.06 -0.04 3.22 3.17 1uqzA1 LEU 365 H -0.15 0.45 -0.17 -0.55 8.37 7.96 1uqzA1 LEU 365 HA 0.00 0.03 0.41 -0.75 4.35 4.04 1uqzA1 LEU 365 HB2 -0.37 0.09 0.19 -0.04 1.64 1.51 1uqzA1 LEU 365 HB3 -0.25 0.01 -0.04 -0.04 1.64 1.32 1uqzA1 LEU 365 HG -0.74 0.02 0.00 -0.04 1.64 0.87 1uqzA1 LEU 365 HD13 -0.12 0.04 -0.18 -0.04 0.93 0.63 1uqzA1 LEU 365 HD23 -0.85 -0.02 -0.06 -0.04 0.89 -0.08 1uqzA1 LEU 366 H -0.24 0.41 -0.12 -0.55 8.37 7.88 1uqzA1 LEU 366 HA -0.10 0.08 0.49 -0.75 4.35 4.07 1uqzA1 LEU 366 HB2 -0.11 0.05 0.18 -0.04 1.64 1.72 1uqzA1 LEU 366 HB3 -0.07 -0.01 0.01 -0.04 1.64 1.52 1uqzA1 LEU 366 HG -0.85 0.07 0.01 -0.04 1.64 0.83 1uqzA1 LEU 366 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.81 1uqzA1 LEU 366 HD23 -0.18 -0.01 -0.11 -0.04 0.89 0.55 1uqzA1 ASP 367 H -0.01 0.59 -0.12 -0.55 8.40 8.31 1uqzA1 ASP 367 HA -0.01 -0.02 0.37 -0.75 4.63 4.21 1uqzA1 ASP 367 HB2 0.02 0.12 0.18 -0.04 2.71 2.99 1uqzA1 ASP 367 HB3 0.02 -0.02 -0.06 -0.04 2.70 2.59 1uqzA1 LEU 368 H 0.02 0.42 -0.33 -0.55 8.37 7.93 1uqzA1 LEU 368 HA 0.03 -0.01 0.33 -0.75 4.35 3.94 1uqzA1 LEU 368 HB2 0.13 0.19 0.08 -0.04 1.64 1.99 1uqzA1 LEU 368 HB3 0.10 -0.02 -0.02 -0.04 1.64 1.66 1uqzA1 LEU 368 HG 0.08 0.15 0.04 -0.04 1.64 1.87 1uqzA1 LEU 368 HD13 0.20 -0.00 -0.07 -0.04 0.93 1.02 1uqzA1 LEU 368 HD23 0.07 -0.02 -0.01 -0.04 0.89 0.88 1uqzA1 LYS 369 H -0.11 0.34 -0.40 -0.55 8.42 7.70 1uqzA1 LYS 369 HA -0.16 0.12 0.69 -0.75 4.32 4.22 1uqzA1 LYS 369 HB2 -0.31 0.03 0.14 -0.04 1.87 1.69 1uqzA1 LYS 369 HB3 -0.29 0.10 0.07 -0.04 1.79 1.62 1uqzA1 LYS 369 HG2 -0.76 -0.04 -0.10 -0.04 1.46 0.51 1uqzA1 LYS 369 HG3 -1.33 0.02 -0.24 -0.04 1.46 -0.13 1uqzA1 LYS 369 HD2 -0.22 -0.01 -0.13 -0.04 1.69 1.29 1uqzA1 LYS 369 HD3 -0.47 -0.05 -0.07 -0.04 1.68 1.05 1uqzA1 LYS 369 HE2 -0.35 0.28 0.12 -0.04 2.99 2.99 1uqzA1 LYS 369 HE3 -0.22 -0.04 0.09 -0.04 2.99 2.78 1uqzA1 ARG 370 H -0.09 0.49 0.14 -0.55 8.46 8.45 1uqzA1 ARG 370 HA -0.08 0.04 0.38 -0.75 4.34 3.92 1uqzA1 LEU 371 H -0.06 0.37 -0.40 -0.55 8.37 7.74 1uqzA1 LEU 371 HA -0.12 0.13 0.53 -0.75 4.35 4.15 1uqzA1 LEU 371 HB2 -0.01 0.15 0.00 -0.04 1.64 1.73 1uqzA1 LEU 371 HB3 -0.03 -0.08 0.08 -0.04 1.64 1.57 1uqzA1 LEU 371 HG -0.03 -0.08 -0.12 -0.04 1.64 1.36 1uqzA1 LEU 371 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 1uqzA1 LEU 371 HD23 -0.04 0.01 -0.08 -0.04 0.89 0.74 1uqzA1 GLU 372 H -0.09 0.31 -0.47 -0.55 8.60 7.81 1uqzA1 GLU 372 HA 0.03 -0.04 0.38 -0.75 4.29 3.91 1uqzA1 GLU 372 HB2 -0.05 0.16 0.24 -0.04 2.09 2.39 1uqzA1 GLU 372 HB3 -0.07 0.07 0.11 -0.04 1.99 2.06 1uqzA1 GLU 372 HG2 -0.01 -0.05 -0.12 -0.04 2.34 2.11 1uqzA1 GLU 372 HG3 0.02 -0.09 0.10 -0.04 2.34 2.32 1uqzA1 HIS 373 H 0.17 0.12 0.10 -0.55 8.41 8.26 1uqzA1 HIS 373 HA -0.02 0.23 0.63 -0.75 4.63 4.72 1uqzA1 HIS 373 HB2 -0.01 -0.03 0.11 -0.04 3.26 3.30 1uqzA1 HIS 373 HB3 -0.01 -0.03 0.08 -0.04 3.20 3.20 1uqzA1 HIS 373 HD2 -0.01 -0.03 0.04 -0.04 6.97 6.93 1uqzA1 HIS 373 HE1 -0.01 -0.07 -0.01 -0.04 7.75 7.62