============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. PHE 16 1.000 32.060 44.160 18.817 -99.200 -91.000 TYR 28 0.840 38.623 47.845 0.617 -99.200 -91.000 TYR 49 0.840 47.907 39.358 4.314 -99.200 -91.000 PHE 75 1.000 43.602 39.405 -4.783 -99.200 -91.000 TYR 76 0.840 41.311 40.638 -9.367 -99.200 -91.000 HIS 81 0.900 37.999 42.063 -5.623 -99.200 -91.000 PHE 83 1.000 36.684 44.380 -9.945 -99.200 -91.000 TYR 114 0.840 29.853 38.320 10.788 -99.200 -91.000 TYR 133 0.840 33.096 47.499 28.558 -99.200 -91.000 TYR 156 0.840 49.567 65.063 20.310 -99.200 -91.000 HIS 161 0.900 43.167 69.599 11.083 -99.200 -91.000 HIS 165 0.900 48.868 69.147 4.960 -99.200 -91.000 TYR 168 0.840 40.397 66.686 7.788 -99.200 -91.000 PHE 176 1.000 34.834 56.988 24.225 -99.200 -91.000 TYR 187 0.840 54.614 50.953 27.854 -99.200 -91.000 PHE 190 1.000 59.654 45.969 25.484 -99.200 -91.000 HIS 194 0.900 66.114 56.628 25.771 -99.200 -91.000 TRP 200 1.040 47.970 62.471 17.261 -99.200 -91.000 TRP6 200 1.020 45.849 62.601 18.298 -99.200 -91.000 HIS 201 0.900 47.895 52.822 14.455 -99.200 -91.000 PHE 208 1.000 39.855 52.357 16.225 -99.200 -91.000 TYR 228 0.840 53.994 47.157 5.552 -99.200 -91.000 PHE 230 1.000 60.911 54.840 7.072 -99.200 -91.000 TYR 235 0.840 54.999 51.808 9.391 -99.200 -91.000 PHE 236 1.000 52.087 53.818 17.601 -99.200 -91.000 TYR 246 0.840 47.384 56.210 7.209 -99.200 -91.000 HIS 248 0.900 41.328 55.125 4.858 -99.200 -91.000 TYR 269 0.840 68.877 53.115 11.122 -99.200 -91.000 HIS 273 0.900 65.049 59.900 0.851 -99.200 -91.000 HIS 276 0.900 62.716 46.049 1.467 -99.200 -91.000 HIS 285 0.900 66.552 49.409 21.999 -99.200 -91.000 TYR 325 0.840 51.665 65.983 7.894 -99.200 -91.000 TYR 328 0.840 57.954 59.789 15.978 -99.200 -91.000 TYR 331 0.840 60.490 48.060 12.877 -99.200 -91.000 TYR 340 0.840 44.523 59.409 27.372 -99.200 -91.000 PHE 346 1.000 37.975 63.057 10.307 -99.200 -91.000 PHE 348 1.000 35.335 65.217 5.108 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gjwA1 LYS 1 HA -0.01 -0.14 0.24 -0.75 4.32 3.66 3gjwA1 LYS 1 HB2 -0.00 0.00 0.06 -0.04 1.87 1.89 3gjwA1 LYS 1 HB3 -0.01 0.09 -0.07 -0.04 1.79 1.76 3gjwA1 LYS 1 HG2 -0.00 0.02 0.06 -0.04 1.46 1.50 3gjwA1 LYS 1 HG3 -0.00 0.02 0.03 -0.04 1.46 1.46 3gjwA1 LYS 1 HD2 -0.01 -0.12 0.14 -0.04 1.69 1.66 3gjwA1 LYS 1 HD3 -0.01 -0.04 0.11 -0.04 1.68 1.71 3gjwA1 LYS 1 HE2 -0.00 -0.00 0.04 -0.04 2.99 2.99 3gjwA1 LYS 1 HE3 -0.00 0.05 0.02 -0.04 2.99 3.02 3gjwA1 SER 2 H -0.01 -0.00 0.11 -0.55 8.46 8.01 3gjwA1 SER 2 HA -0.02 -0.01 0.38 -0.75 4.49 4.08 3gjwA1 SER 2 HB2 -0.02 -0.07 0.12 -0.04 3.95 3.94 3gjwA1 SER 2 HB3 -0.02 0.05 0.09 -0.04 3.93 4.00 3gjwA1 LYS 3 H -0.04 0.08 0.16 -0.55 8.42 8.06 3gjwA1 LYS 3 HA -0.02 0.23 0.78 -0.75 4.32 4.55 3gjwA1 LYS 3 HB2 -0.02 -0.04 0.12 -0.04 1.87 1.89 3gjwA1 LYS 3 HB3 -0.02 -0.02 0.18 -0.04 1.79 1.88 3gjwA1 LYS 3 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.42 3gjwA1 LYS 3 HG3 -0.01 -0.03 0.07 -0.04 1.46 1.45 3gjwA1 LYS 3 HD2 -0.01 0.10 -0.15 -0.04 1.69 1.59 3gjwA1 LYS 3 HD3 -0.01 0.10 -0.14 -0.04 1.68 1.59 3gjwA1 LYS 3 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.88 3gjwA1 LYS 3 HE3 -0.01 0.11 -0.00 -0.04 2.99 3.05 3gjwA1 LEU 4 H -0.07 -0.03 -0.23 -0.55 8.37 7.49 3gjwA1 LEU 4 HA -0.10 0.19 0.74 -0.75 4.35 4.44 3gjwA1 LEU 4 HB2 -0.11 -0.05 -0.06 -0.04 1.64 1.37 3gjwA1 LEU 4 HB3 -0.17 0.05 0.06 -0.04 1.64 1.53 3gjwA1 LEU 4 HG -0.22 -0.16 -0.02 -0.04 1.64 1.21 3gjwA1 LEU 4 HD13 -0.34 0.00 -0.11 -0.04 0.93 0.44 3gjwA1 LEU 4 HD23 -0.62 0.04 -0.01 -0.04 0.89 0.25 3gjwA1 PRO 5 HA 0.01 0.12 0.47 -0.51 4.44 4.52 3gjwA1 PRO 5 HB2 0.06 -0.15 0.00 -0.04 2.28 2.15 3gjwA1 PRO 5 HB3 0.03 0.05 0.13 -0.04 2.02 2.19 3gjwA1 PRO 5 HG2 0.04 0.01 0.13 -0.04 2.03 2.17 3gjwA1 PRO 5 HG3 0.02 0.09 0.12 -0.04 2.03 2.21 3gjwA1 PRO 5 HD2 -0.04 0.13 0.27 -0.04 3.68 4.00 3gjwA1 PRO 5 HD3 -0.02 0.31 0.17 -0.04 3.65 4.06 3gjwA1 LYS 6 H 0.02 0.18 0.16 -0.55 8.42 8.22 3gjwA1 LYS 6 HA 0.02 0.09 0.38 -0.75 4.32 4.06 3gjwA1 LYS 6 HB2 0.02 0.05 0.15 -0.04 1.87 2.04 3gjwA1 LYS 6 HB3 0.03 0.04 0.11 -0.04 1.79 1.92 3gjwA1 LYS 6 HG2 0.03 -0.08 -0.01 -0.04 1.46 1.36 3gjwA1 LYS 6 HG3 0.02 0.05 0.02 -0.04 1.46 1.50 3gjwA1 LYS 6 HD2 0.03 -0.02 -0.13 -0.04 1.69 1.54 3gjwA1 LYS 6 HD3 0.02 0.03 -0.03 -0.04 1.68 1.66 3gjwA1 LYS 6 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 3gjwA1 LYS 6 HE3 0.02 -0.03 0.03 -0.04 2.99 2.96 3gjwA1 PRO 7 HA 0.13 0.09 0.33 -0.51 4.44 4.49 3gjwA1 PRO 7 HB2 0.23 0.07 -0.14 -0.04 2.28 2.39 3gjwA1 PRO 7 HB3 0.07 0.09 0.04 -0.04 2.02 2.18 3gjwA1 PRO 7 HG2 0.09 0.01 -0.05 -0.04 2.03 2.04 3gjwA1 PRO 7 HG3 0.02 0.09 0.03 -0.04 2.03 2.13 3gjwA1 PRO 7 HD2 0.04 -0.07 0.05 -0.04 3.68 3.66 3gjwA1 PRO 7 HD3 0.04 0.18 0.10 -0.04 3.65 3.93 3gjwA1 VAL 8 H 0.12 0.20 -0.65 -0.55 8.24 7.36 3gjwA1 VAL 8 HA 0.02 0.11 0.46 -0.75 4.13 3.96 3gjwA1 VAL 8 HB 0.00 0.14 0.04 -0.04 2.12 2.26 3gjwA1 VAL 8 HG13 -0.05 0.02 -0.10 -0.04 0.97 0.80 3gjwA1 VAL 8 HG23 0.20 -0.00 -0.15 -0.04 0.95 0.96 3gjwA1 GLN 9 H 0.02 0.45 -0.06 -0.55 8.47 8.33 3gjwA1 GLN 9 HA 0.01 0.04 0.39 -0.75 4.36 4.04 3gjwA1 GLN 9 HB2 0.02 0.11 0.08 -0.04 2.15 2.32 3gjwA1 GLN 9 HB3 0.01 -0.06 -0.00 -0.04 2.02 1.92 3gjwA1 GLN 9 HG2 -0.03 -0.11 -0.07 -0.04 2.40 2.15 3gjwA1 GLN 9 HG3 -0.02 0.27 -0.17 -0.04 2.39 2.43 3gjwA1 GLN 9 HE21 -0.01 0.01 -0.08 -0.04 6.97 6.86 3gjwA1 GLN 9 HE22 -0.02 0.30 -0.17 -0.04 7.69 7.75 3gjwA1 ASP 10 H 0.05 0.61 -0.19 -0.55 8.40 8.32 3gjwA1 ASP 10 HA 0.04 0.03 0.43 -0.75 4.63 4.37 3gjwA1 ASP 10 HB2 0.08 0.04 0.05 -0.04 2.71 2.84 3gjwA1 ASP 10 HB3 0.06 -0.00 -0.06 -0.04 2.70 2.66 3gjwA1 LEU 11 H 0.01 0.30 -0.46 -0.55 8.37 7.68 3gjwA1 LEU 11 HA -0.04 0.03 0.40 -0.75 4.35 3.98 3gjwA1 LEU 11 HB2 -0.30 0.05 0.06 -0.04 1.64 1.42 3gjwA1 LEU 11 HB3 -0.23 0.17 0.11 -0.04 1.64 1.65 3gjwA1 LEU 11 HG -0.21 0.00 -0.32 -0.04 1.64 1.07 3gjwA1 LEU 11 HD13 -0.24 -0.02 -0.08 -0.04 0.93 0.55 3gjwA1 LEU 11 HD23 -0.83 -0.00 -0.14 -0.04 0.89 -0.12 3gjwA1 ILE 12 H 0.01 0.41 -0.23 -0.55 8.25 7.90 3gjwA1 ILE 12 HA 0.10 0.06 0.33 -0.75 4.18 3.91 3gjwA1 ILE 12 HB 0.09 0.08 0.15 -0.04 1.89 2.17 3gjwA1 ILE 12 HG12 0.10 0.22 0.05 -0.04 1.49 1.82 3gjwA1 ILE 12 HG13 0.20 -0.04 -0.00 -0.04 1.21 1.33 3gjwA1 ILE 12 HG23 0.22 0.01 -0.18 -0.04 0.93 0.94 3gjwA1 ILE 12 HD13 0.22 0.01 -0.09 -0.04 0.88 0.98 3gjwA1 LYS 13 H 0.06 0.40 -0.27 -0.55 8.42 8.05 3gjwA1 LYS 13 HA 0.11 0.04 0.31 -0.75 4.32 4.03 3gjwA1 LYS 13 HB2 0.05 0.09 0.08 -0.04 1.87 2.04 3gjwA1 LYS 13 HB3 0.05 -0.05 -0.01 -0.04 1.79 1.74 3gjwA1 LYS 13 HG2 0.05 -0.06 -0.00 -0.04 1.46 1.40 3gjwA1 LYS 13 HG3 0.05 0.31 0.10 -0.04 1.46 1.88 3gjwA1 LYS 13 HD2 0.03 0.00 -0.01 -0.04 1.69 1.68 3gjwA1 LYS 13 HD3 0.03 -0.04 -0.02 -0.04 1.68 1.60 3gjwA1 LYS 13 HE2 0.02 -0.07 -0.11 -0.04 2.99 2.79 3gjwA1 LYS 13 HE3 0.03 0.14 -0.45 -0.04 2.99 2.68 3gjwA1 MET 14 H 0.03 0.42 -0.25 -0.55 8.47 8.12 3gjwA1 MET 14 HA 0.03 -0.05 0.30 -0.75 4.52 4.04 3gjwA1 MET 14 HB2 0.01 0.10 0.15 -0.04 2.15 2.37 3gjwA1 MET 14 HB3 -0.03 0.17 0.14 -0.04 2.03 2.27 3gjwA1 MET 14 HG2 -0.02 -0.00 -0.15 -0.04 2.63 2.42 3gjwA1 MET 14 HG3 0.01 -0.05 0.02 -0.04 2.56 2.49 3gjwA1 MET 14 HE3 0.03 -0.01 -0.05 -0.04 2.10 2.03 3gjwA1 ILE 15 H -0.02 0.53 -0.20 -0.55 8.25 8.01 3gjwA1 ILE 15 HA -0.04 0.13 0.61 -0.75 4.18 4.13 3gjwA1 ILE 15 HB -0.12 -0.18 0.10 -0.04 1.89 1.65 3gjwA1 ILE 15 HG12 -0.15 0.19 0.04 -0.04 1.49 1.53 3gjwA1 ILE 15 HG13 -0.48 -0.04 -0.14 -0.04 1.21 0.50 3gjwA1 ILE 15 HG23 -0.08 0.04 -0.02 -0.04 0.93 0.83 3gjwA1 ILE 15 HD13 -0.09 0.00 -0.17 -0.04 0.88 0.58 3gjwA1 PHE 16 H 0.13 0.43 -0.35 -0.55 8.34 8.00 3gjwA1 PHE 16 HA 0.04 0.16 0.78 -0.75 4.62 4.84 3gjwA1 PHE 16 HB2 0.02 0.12 0.08 -0.04 3.15 3.33 3gjwA1 PHE 16 HB3 0.01 -0.09 0.17 -0.04 3.06 3.11 3gjwA1 PHE 16 HD2 0.02 0.02 -0.03 -0.04 7.28 7.25 3gjwA1 PHE 16 HE2 0.00 0.07 -0.06 -0.04 7.38 7.35 3gjwA1 PHE 16 HZ -0.01 0.07 -0.09 -0.04 7.32 7.26 3gjwA1 ASP 17 H 0.08 0.33 -0.43 -0.55 8.40 7.83 3gjwA1 ASP 17 HA 0.09 0.01 0.59 -0.75 4.63 4.56 3gjwA1 ASP 17 HB2 0.05 0.29 0.14 -0.04 2.71 3.15 3gjwA1 ASP 17 HB3 0.05 -0.08 0.14 -0.04 2.70 2.77 3gjwA1 VAL 18 H 0.09 0.21 0.25 -0.55 8.24 8.24 3gjwA1 VAL 18 HA 0.14 0.16 0.44 -0.75 4.13 4.11 3gjwA1 VAL 18 HB 0.10 0.08 0.21 -0.04 2.12 2.46 3gjwA1 VAL 18 HG13 0.07 -0.05 -0.07 -0.04 0.97 0.88 3gjwA1 VAL 18 HG23 0.26 0.03 0.04 -0.04 0.95 1.23 3gjwA1 GLU 19 H 0.05 0.14 0.03 -0.55 8.60 8.27 3gjwA1 GLU 19 HA 0.02 0.07 0.39 -0.75 4.29 4.01 3gjwA1 GLU 19 HB2 0.03 -0.02 0.12 -0.04 2.09 2.18 3gjwA1 GLU 19 HB3 0.02 0.07 -0.11 -0.04 1.99 1.93 3gjwA1 GLU 19 HG2 0.02 0.00 0.07 -0.04 2.34 2.38 3gjwA1 GLU 19 HG3 0.02 0.04 0.03 -0.04 2.34 2.39 3gjwA1 SER 20 H 0.04 0.13 -0.45 -0.55 8.46 7.63 3gjwA1 SER 20 HA 0.01 0.03 0.43 -0.75 4.49 4.20 3gjwA1 SER 20 HB2 0.04 0.21 0.01 -0.04 3.95 4.16 3gjwA1 SER 20 HB3 0.02 -0.02 0.07 -0.04 3.93 3.97 3gjwA1 MET 21 H 0.04 0.36 -0.32 -0.55 8.47 8.01 3gjwA1 MET 21 HA 0.03 0.04 0.48 -0.75 4.52 4.31 3gjwA1 MET 21 HB2 0.05 0.19 0.26 -0.04 2.15 2.61 3gjwA1 MET 21 HB3 0.01 -0.05 0.05 -0.04 2.03 2.01 3gjwA1 MET 21 HG2 0.07 -0.02 0.08 -0.04 2.63 2.71 3gjwA1 MET 21 HG3 0.09 0.22 0.09 -0.04 2.56 2.92 3gjwA1 MET 21 HE3 0.20 0.01 -0.27 -0.04 2.10 2.01 3gjwA1 LYS 22 H 0.01 0.43 -0.01 -0.55 8.42 8.28 3gjwA1 LYS 22 HA -0.03 0.06 0.43 -0.75 4.32 4.03 3gjwA1 LYS 22 HB2 -0.01 0.09 0.15 -0.04 1.87 2.06 3gjwA1 LYS 22 HB3 -0.02 -0.03 0.06 -0.04 1.79 1.75 3gjwA1 LYS 22 HG2 -0.04 -0.03 0.04 -0.04 1.46 1.39 3gjwA1 LYS 22 HG3 -0.00 0.18 0.04 -0.04 1.46 1.63 3gjwA1 LYS 22 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 3gjwA1 LYS 22 HD3 0.01 -0.06 -0.05 -0.04 1.68 1.54 3gjwA1 LYS 22 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 3gjwA1 LYS 22 HE3 -0.01 0.02 0.00 -0.04 2.99 2.96 3gjwA1 LYS 23 H -0.01 0.65 -0.04 -0.55 8.42 8.47 3gjwA1 LYS 23 HA -0.03 0.00 0.47 -0.75 4.32 4.01 3gjwA1 LYS 23 HB2 -0.02 0.01 0.11 -0.04 1.87 1.93 3gjwA1 LYS 23 HB3 -0.02 0.08 0.13 -0.04 1.79 1.93 3gjwA1 LYS 23 HG2 -0.05 -0.01 -0.04 -0.04 1.46 1.31 3gjwA1 LYS 23 HG3 -0.03 -0.03 0.03 -0.04 1.46 1.38 3gjwA1 LYS 23 HD2 -0.04 0.05 -0.05 -0.04 1.69 1.61 3gjwA1 LYS 23 HD3 -0.04 -0.03 -0.04 -0.04 1.68 1.53 3gjwA1 LYS 23 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 3gjwA1 LYS 23 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.90 3gjwA1 ALA 24 H -0.02 0.51 -0.25 -0.55 8.40 8.10 3gjwA1 ALA 24 HA -0.12 0.02 0.40 -0.75 4.34 3.89 3gjwA1 ALA 24 HB3 0.01 0.03 0.12 -0.04 1.41 1.52 3gjwA1 MET 25 H 0.00 0.28 -0.43 -0.55 8.47 7.77 3gjwA1 MET 25 HA 0.19 0.11 0.65 -0.75 4.52 4.72 3gjwA1 MET 25 HB2 -0.02 0.04 0.17 -0.04 2.15 2.29 3gjwA1 MET 25 HB3 -0.03 -0.00 -0.03 -0.04 2.03 1.93 3gjwA1 MET 25 HG2 0.02 -0.04 -0.04 -0.04 2.63 2.54 3gjwA1 MET 25 HG3 0.01 0.33 0.07 -0.04 2.56 2.93 3gjwA1 MET 25 HE3 -0.06 -0.01 -0.28 -0.04 2.10 1.71 3gjwA1 VAL 26 H -0.03 0.71 0.17 -0.55 8.24 8.55 3gjwA1 VAL 26 HA -0.05 0.13 0.45 -0.75 4.13 3.92 3gjwA1 VAL 26 HB -0.04 0.02 0.11 -0.04 2.12 2.17 3gjwA1 VAL 26 HG13 -0.04 -0.01 0.04 -0.04 0.97 0.92 3gjwA1 VAL 26 HG23 -0.04 0.17 0.11 -0.04 0.95 1.16 3gjwA1 GLU 27 H -0.07 0.51 -0.35 -0.55 8.60 8.14 3gjwA1 GLU 27 HA -0.07 -0.01 0.34 -0.75 4.29 3.80 3gjwA1 GLU 27 HB2 -0.16 0.27 0.17 -0.04 2.09 2.32 3gjwA1 GLU 27 HB3 -0.26 -0.02 0.03 -0.04 1.99 1.69 3gjwA1 GLU 27 HG2 -0.10 -0.05 0.05 -0.04 2.34 2.19 3gjwA1 GLU 27 HG3 -0.07 -0.07 0.03 -0.04 2.34 2.18 3gjwA1 TYR 28 H 0.03 0.37 -0.65 -0.55 8.29 7.49 3gjwA1 TYR 28 HA 0.04 0.08 0.65 -0.75 4.56 4.58 3gjwA1 TYR 28 HB2 -0.06 0.13 0.21 -0.04 3.06 3.30 3gjwA1 TYR 28 HB3 0.01 -0.07 0.13 -0.04 2.98 3.01 3gjwA1 TYR 28 HD2 0.01 0.03 0.09 -0.04 7.15 7.24 3gjwA1 TYR 28 HE2 -0.02 -0.06 -0.00 -0.04 6.85 6.72 3gjwA1 GLU 29 H 0.01 0.65 -0.44 -0.55 8.60 8.28 3gjwA1 GLU 29 HA -0.06 0.07 0.36 -0.75 4.29 3.90 3gjwA1 GLU 29 HB2 0.21 0.30 -0.13 -0.04 2.09 2.43 3gjwA1 GLU 29 HB3 -0.30 -0.19 0.22 -0.04 1.99 1.68 3gjwA1 GLU 29 HG2 0.14 -0.04 0.02 -0.04 2.34 2.42 3gjwA1 GLU 29 HG3 0.03 0.03 0.05 -0.04 2.34 2.40 3gjwA1 ILE 30 H -0.09 0.38 -0.18 -0.55 8.25 7.81 3gjwA1 ILE 30 HA -0.42 0.17 0.56 -0.75 4.18 3.74 3gjwA1 ILE 30 HB -0.10 -0.11 -0.13 -0.04 1.89 1.50 3gjwA1 ILE 30 HG12 -0.42 0.10 -0.09 -0.04 1.49 1.04 3gjwA1 ILE 30 HG13 -0.23 0.01 -0.13 -0.04 1.21 0.82 3gjwA1 ILE 30 HG23 -0.14 0.03 -0.27 -0.04 0.93 0.50 3gjwA1 ILE 30 HD13 -0.11 -0.03 -0.03 -0.04 0.88 0.67 3gjwA1 ASP 31 H -0.17 0.55 0.06 -0.55 8.40 8.30 3gjwA1 ASP 31 HA -0.10 0.01 0.43 -0.75 4.63 4.23 3gjwA1 ASP 31 HB2 -0.09 0.13 -0.31 -0.04 2.71 2.40 3gjwA1 ASP 31 HB3 -0.07 -0.02 0.02 -0.04 2.70 2.58 3gjwA1 LEU 32 H -0.07 0.17 0.16 -0.55 8.37 8.09 3gjwA1 LEU 32 HA -0.07 0.32 0.25 -0.75 4.35 4.10 3gjwA1 LEU 32 HB2 -0.05 -0.04 0.08 -0.04 1.64 1.59 3gjwA1 LEU 32 HB3 -0.05 -0.03 -0.06 -0.04 1.64 1.45 3gjwA1 LEU 32 HG -0.06 0.14 -0.00 -0.04 1.64 1.68 3gjwA1 LEU 32 HD13 -0.04 -0.02 0.02 -0.04 0.93 0.85 3gjwA1 LEU 32 HD23 -0.07 0.02 -0.01 -0.04 0.89 0.80 3gjwA1 GLN 33 H -0.05 0.01 -0.20 -0.55 8.47 7.69 3gjwA1 GLN 33 HA -0.03 0.10 0.42 -0.75 4.36 4.09 3gjwA1 GLN 33 HB2 -0.03 -0.07 0.06 -0.04 2.15 2.06 3gjwA1 GLN 33 HB3 -0.03 0.06 -0.10 -0.04 2.02 1.92 3gjwA1 GLN 33 HG2 -0.03 -0.01 -0.03 -0.04 2.40 2.30 3gjwA1 GLN 33 HG3 -0.03 -0.01 0.00 -0.04 2.39 2.31 3gjwA1 GLN 33 HE21 -0.01 0.00 -0.02 -0.04 6.97 6.90 3gjwA1 GLN 33 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 3gjwA1 LYS 34 H -0.04 -0.01 -0.21 -0.55 8.42 7.61 3gjwA1 LYS 34 HA -0.03 0.10 0.56 -0.75 4.32 4.20 3gjwA1 LYS 34 HB2 -0.03 0.10 -0.04 -0.04 1.87 1.85 3gjwA1 LYS 34 HB3 -0.03 -0.03 0.05 -0.04 1.79 1.74 3gjwA1 LYS 34 HG2 -0.04 -0.15 0.01 -0.04 1.46 1.24 3gjwA1 LYS 34 HG3 -0.05 0.11 0.01 -0.04 1.46 1.49 3gjwA1 LYS 34 HD2 -0.03 0.03 -0.02 -0.04 1.69 1.63 3gjwA1 LYS 34 HD3 -0.02 0.08 0.01 -0.04 1.68 1.70 3gjwA1 LYS 34 HE2 -0.01 0.03 0.01 -0.04 2.99 2.97 3gjwA1 LYS 34 HE3 -0.02 -0.07 -0.01 -0.04 2.99 2.85 3gjwA1 MET 35 H -0.06 0.35 -0.23 -0.55 8.47 7.99 3gjwA1 MET 35 HA -0.06 0.25 1.01 -0.75 4.52 4.96 3gjwA1 MET 35 HB2 -0.07 -0.02 -0.05 -0.04 2.15 1.96 3gjwA1 MET 35 HB3 -0.09 0.08 0.14 -0.04 2.03 2.12 3gjwA1 MET 35 HG2 -0.10 -0.04 -0.04 -0.04 2.63 2.41 3gjwA1 MET 35 HG3 -0.09 -0.02 -0.20 -0.04 2.56 2.21 3gjwA1 MET 35 HE3 -0.06 0.02 -0.01 -0.04 2.10 2.01 3gjwA1 PRO 36 HA -0.09 0.11 0.58 -0.51 4.44 4.53 3gjwA1 PRO 36 HB2 -0.08 -0.20 0.05 -0.04 2.28 2.01 3gjwA1 PRO 36 HB3 -0.05 0.15 0.10 -0.04 2.02 2.17 3gjwA1 PRO 36 HG2 -0.05 -0.15 -0.05 -0.04 2.03 1.74 3gjwA1 PRO 36 HG3 -0.04 0.08 -0.01 -0.04 2.03 2.02 3gjwA1 PRO 36 HD2 -0.05 0.23 -0.03 -0.04 3.68 3.79 3gjwA1 PRO 36 HD3 -0.05 0.27 -0.60 -0.04 3.65 3.23 3gjwA1 LEU 37 H -0.17 0.12 0.14 -0.55 8.37 7.91 3gjwA1 LEU 37 HA -0.25 0.13 0.34 -0.75 4.35 3.82 3gjwA1 LEU 37 HB2 -0.48 -0.07 0.15 -0.04 1.64 1.21 3gjwA1 LEU 37 HB3 -1.22 0.07 -0.02 -0.04 1.64 0.42 3gjwA1 LEU 37 HG -0.19 0.02 0.01 -0.04 1.64 1.44 3gjwA1 LEU 37 HD13 -0.12 -0.02 0.01 -0.04 0.93 0.76 3gjwA1 LEU 37 HD23 -0.20 0.01 -0.04 -0.04 0.89 0.62 3gjwA1 GLY 38 H -0.20 0.03 -0.16 -0.55 8.43 7.56 3gjwA1 GLY 38 HA2 0.05 0.10 0.34 -0.51 4.01 3.99 3gjwA1 GLY 38 HA3 0.01 -0.00 0.24 -0.51 4.01 3.75 3gjwA1 LYS 39 H -0.08 0.30 -0.56 -0.55 8.42 7.53 3gjwA1 LYS 39 HA -0.02 0.13 0.75 -0.75 4.32 4.42 3gjwA1 LYS 39 HB2 -0.05 -0.03 0.05 -0.04 1.87 1.81 3gjwA1 LYS 39 HB3 -0.05 0.03 0.06 -0.04 1.79 1.79 3gjwA1 LYS 39 HG2 -0.02 -0.02 0.09 -0.04 1.46 1.46 3gjwA1 LYS 39 HG3 -0.02 -0.05 0.00 -0.04 1.46 1.34 3gjwA1 LYS 39 HD2 -0.03 0.18 0.11 -0.04 1.69 1.90 3gjwA1 LYS 39 HD3 -0.03 -0.01 0.08 -0.04 1.68 1.68 3gjwA1 LYS 39 HE2 -0.02 -0.03 0.04 -0.04 2.99 2.93 3gjwA1 LYS 39 HE3 -0.02 -0.01 0.05 -0.04 2.99 2.97 3gjwA1 LEU 40 H -0.07 0.47 -0.32 -0.55 8.37 7.90 3gjwA1 LEU 40 HA -0.06 0.01 0.47 -0.75 4.35 4.02 3gjwA1 LEU 40 HB2 -0.07 0.29 0.21 -0.04 1.64 2.03 3gjwA1 LEU 40 HB3 -0.04 -0.11 -0.04 -0.04 1.64 1.40 3gjwA1 LEU 40 HG -0.11 0.04 -0.02 -0.04 1.64 1.51 3gjwA1 LEU 40 HD13 -0.07 -0.01 -0.02 -0.04 0.93 0.79 3gjwA1 LEU 40 HD23 -0.08 -0.01 -0.07 -0.04 0.89 0.69 3gjwA1 SER 41 H -0.04 0.22 0.23 -0.55 8.46 8.33 3gjwA1 SER 41 HA -0.00 0.22 0.85 -0.75 4.49 4.80 3gjwA1 SER 41 HB2 -0.01 -0.08 0.09 -0.04 3.95 3.91 3gjwA1 SER 41 HB3 -0.01 0.22 -0.14 -0.04 3.93 3.96 3gjwA1 LYS 42 H -0.00 0.26 0.15 -0.55 8.42 8.27 3gjwA1 LYS 42 HA -0.03 0.13 0.45 -0.75 4.32 4.12 3gjwA1 LYS 42 HB2 0.01 0.02 -0.03 -0.04 1.87 1.83 3gjwA1 LYS 42 HB3 0.01 0.08 0.09 -0.04 1.79 1.92 3gjwA1 LYS 42 HG2 0.01 0.05 0.09 -0.04 1.46 1.57 3gjwA1 LYS 42 HG3 0.01 -0.04 0.13 -0.04 1.46 1.52 3gjwA1 LYS 42 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 3gjwA1 LYS 42 HD3 0.02 0.03 0.00 -0.04 1.68 1.69 3gjwA1 LYS 42 HE2 0.02 0.04 -0.01 -0.04 2.99 3.01 3gjwA1 LYS 42 HE3 0.02 0.05 -0.02 -0.04 2.99 3.01 3gjwA1 ARG 43 H -0.01 0.15 -0.08 -0.55 8.46 7.97 3gjwA1 ARG 43 HA 0.00 0.07 0.41 -0.75 4.34 4.07 3gjwA1 ARG 43 HB2 -0.00 -0.01 0.10 -0.04 1.90 1.95 3gjwA1 ARG 43 HB3 -0.01 0.08 -0.06 -0.04 1.80 1.77 3gjwA1 ARG 43 HG2 0.00 0.04 0.02 -0.04 1.67 1.70 3gjwA1 ARG 43 HG3 0.01 -0.00 0.07 -0.04 1.67 1.70 3gjwA1 ARG 43 HD2 0.01 0.05 0.02 -0.04 3.22 3.25 3gjwA1 ARG 43 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 3gjwA1 GLN 44 H -0.03 0.18 -0.44 -0.55 8.47 7.62 3gjwA1 GLN 44 HA -0.04 0.09 0.57 -0.75 4.36 4.22 3gjwA1 GLN 44 HB2 -0.05 0.02 0.10 -0.04 2.15 2.19 3gjwA1 GLN 44 HB3 -0.05 -0.00 0.16 -0.04 2.02 2.08 3gjwA1 GLN 44 HG2 -0.10 -0.03 -0.44 -0.04 2.40 1.79 3gjwA1 GLN 44 HG3 -0.09 0.10 0.04 -0.04 2.39 2.40 3gjwA1 GLN 44 HE21 -0.07 0.04 0.04 -0.04 6.97 6.93 3gjwA1 GLN 44 HE22 -0.07 0.09 0.10 -0.04 7.69 7.77 3gjwA1 ILE 45 H -0.08 0.28 -0.14 -0.55 8.25 7.77 3gjwA1 ILE 45 HA -0.19 0.11 0.55 -0.75 4.18 3.89 3gjwA1 ILE 45 HB -0.13 0.04 0.19 -0.04 1.89 1.95 3gjwA1 ILE 45 HG12 -0.16 0.01 -0.02 -0.04 1.49 1.27 3gjwA1 ILE 45 HG13 -0.11 0.02 -0.02 -0.04 1.21 1.05 3gjwA1 ILE 45 HG23 -0.43 -0.01 -0.09 -0.04 0.93 0.36 3gjwA1 ILE 45 HD13 -0.08 -0.00 -0.17 -0.04 0.88 0.58 3gjwA1 GLN 46 H -0.05 0.55 -0.06 -0.55 8.47 8.37 3gjwA1 GLN 46 HA 0.15 0.05 0.46 -0.75 4.36 4.27 3gjwA1 GLN 46 HB2 0.03 0.12 0.11 -0.04 2.15 2.37 3gjwA1 GLN 46 HB3 0.08 -0.04 -0.01 -0.04 2.02 2.01 3gjwA1 GLN 46 HG2 0.13 -0.03 0.01 -0.04 2.40 2.47 3gjwA1 GLN 46 HG3 0.04 0.17 0.02 -0.04 2.39 2.58 3gjwA1 GLN 46 HE21 0.03 -0.00 -0.05 -0.04 6.97 6.91 3gjwA1 GLN 46 HE22 0.05 0.02 -0.06 -0.04 7.69 7.67 3gjwA1 ALA 47 H -0.02 0.34 -0.31 -0.55 8.40 7.87 3gjwA1 ALA 47 HA 0.03 0.02 0.43 -0.75 4.34 4.07 3gjwA1 ALA 47 HB3 -0.01 0.06 0.09 -0.04 1.41 1.52 3gjwA1 ALA 48 H -0.05 0.28 -0.41 -0.55 8.40 7.67 3gjwA1 ALA 48 HA 0.09 0.04 0.54 -0.75 4.34 4.25 3gjwA1 ALA 48 HB3 -0.03 0.06 0.10 -0.04 1.41 1.50 3gjwA1 TYR 49 H 0.01 0.45 -0.21 -0.55 8.29 7.98 3gjwA1 TYR 49 HA 0.04 0.00 0.40 -0.75 4.56 4.25 3gjwA1 TYR 49 HB2 0.03 0.19 0.15 -0.04 3.06 3.39 3gjwA1 TYR 49 HB3 0.03 0.06 -0.43 -0.04 2.98 2.60 3gjwA1 TYR 49 HD2 0.03 -0.06 0.03 -0.04 7.15 7.11 3gjwA1 TYR 49 HE2 0.02 0.02 -0.02 -0.04 6.85 6.83 3gjwA1 SER 50 H 0.16 0.45 -0.26 -0.55 8.46 8.26 3gjwA1 SER 50 HA 0.08 0.13 0.48 -0.75 4.49 4.42 3gjwA1 SER 50 HB2 0.06 0.13 0.14 -0.04 3.95 4.24 3gjwA1 SER 50 HB3 0.05 -0.06 0.00 -0.04 3.93 3.88 3gjwA1 ILE 51 H 0.09 0.48 -0.18 -0.55 8.25 8.10 3gjwA1 ILE 51 HA 0.05 0.01 0.54 -0.75 4.18 4.02 3gjwA1 ILE 51 HB 0.17 0.10 0.13 -0.04 1.89 2.25 3gjwA1 ILE 51 HG12 0.05 -0.09 0.02 -0.04 1.49 1.43 3gjwA1 ILE 51 HG13 0.06 0.34 0.16 -0.04 1.21 1.73 3gjwA1 ILE 51 HG23 0.08 -0.05 0.01 -0.04 0.93 0.93 3gjwA1 ILE 51 HD13 0.04 -0.03 -0.14 -0.04 0.88 0.69 3gjwA1 LEU 52 H 0.09 0.61 -0.20 -0.55 8.37 8.32 3gjwA1 LEU 52 HA -0.09 -0.00 0.50 -0.75 4.35 4.01 3gjwA1 LEU 52 HB2 0.08 0.19 0.25 -0.04 1.64 2.12 3gjwA1 LEU 52 HB3 -0.03 -0.09 0.07 -0.04 1.64 1.54 3gjwA1 LEU 52 HG -0.09 0.13 0.05 -0.04 1.64 1.69 3gjwA1 LEU 52 HD13 -0.09 0.01 -0.12 -0.04 0.93 0.69 3gjwA1 LEU 52 HD23 -0.59 -0.03 0.05 -0.04 0.89 0.28 3gjwA1 SER 53 H 0.05 0.68 -0.06 -0.55 8.46 8.59 3gjwA1 SER 53 HA 0.01 -0.10 0.53 -0.75 4.49 4.18 3gjwA1 SER 53 HB2 0.03 0.14 0.12 -0.04 3.95 4.21 3gjwA1 SER 53 HB3 0.02 -0.10 0.02 -0.04 3.93 3.82 3gjwA1 GLU 54 H 0.02 0.36 -0.47 -0.55 8.60 7.96 3gjwA1 GLU 54 HA 0.01 0.02 0.55 -0.75 4.29 4.13 3gjwA1 GLU 54 HB2 0.02 0.13 0.22 -0.04 2.09 2.43 3gjwA1 GLU 54 HB3 0.01 -0.10 0.11 -0.04 1.99 1.97 3gjwA1 GLU 54 HG2 0.02 -0.09 0.03 -0.04 2.34 2.25 3gjwA1 GLU 54 HG3 0.03 0.47 0.15 -0.04 2.34 2.95 3gjwA1 VAL 55 H -0.01 0.43 -0.21 -0.55 8.24 7.90 3gjwA1 VAL 55 HA -0.01 0.02 0.50 -0.75 4.13 3.88 3gjwA1 VAL 55 HB -0.07 0.12 0.18 -0.04 2.12 2.31 3gjwA1 VAL 55 HG13 -0.05 -0.06 -0.04 -0.04 0.97 0.78 3gjwA1 VAL 55 HG23 -0.05 0.08 0.01 -0.04 0.95 0.95 3gjwA1 GLN 56 H -0.01 0.49 -0.10 -0.55 8.47 8.30 3gjwA1 GLN 56 HA -0.01 0.00 0.40 -0.75 4.36 4.00 3gjwA1 GLN 56 HB2 -0.01 0.08 0.15 -0.04 2.15 2.33 3gjwA1 GLN 56 HB3 0.01 0.14 0.13 -0.04 2.02 2.25 3gjwA1 GLN 56 HG2 0.02 -0.08 0.01 -0.04 2.40 2.31 3gjwA1 GLN 56 HG3 0.02 0.03 -0.13 -0.04 2.39 2.27 3gjwA1 GLN 56 HE21 -0.01 -0.05 -0.05 -0.04 6.97 6.82 3gjwA1 GLN 56 HE22 0.00 0.03 0.00 -0.04 7.69 7.68 3gjwA1 GLN 57 H 0.00 0.48 -0.24 -0.55 8.47 8.17 3gjwA1 GLN 57 HA 0.01 0.03 0.43 -0.75 4.36 4.08 3gjwA1 GLN 57 HB2 0.01 0.14 0.14 -0.04 2.15 2.40 3gjwA1 GLN 57 HB3 0.01 -0.03 -0.01 -0.04 2.02 1.95 3gjwA1 GLN 57 HG2 0.01 -0.04 0.03 -0.04 2.40 2.36 3gjwA1 GLN 57 HG3 0.01 -0.08 0.04 -0.04 2.39 2.32 3gjwA1 GLN 57 HE21 0.01 -0.03 -0.07 -0.04 6.97 6.84 3gjwA1 GLN 57 HE22 0.01 -0.11 0.04 -0.04 7.69 7.59 3gjwA1 ALA 58 H -0.00 0.38 -0.32 -0.55 8.40 7.91 3gjwA1 ALA 58 HA 0.00 0.03 0.51 -0.75 4.34 4.13 3gjwA1 ALA 58 HB3 -0.00 0.03 0.09 -0.04 1.41 1.49 3gjwA1 VAL 59 H -0.01 0.65 -0.10 -0.55 8.24 8.24 3gjwA1 VAL 59 HA -0.01 0.03 0.48 -0.75 4.13 3.87 3gjwA1 VAL 59 HB -0.01 0.05 0.15 -0.04 2.12 2.27 3gjwA1 VAL 59 HG13 -0.01 -0.03 -0.22 -0.04 0.97 0.66 3gjwA1 VAL 59 HG23 -0.02 0.04 -0.20 -0.04 0.95 0.73 3gjwA1 SER 60 H -0.00 0.72 -0.07 -0.55 8.46 8.57 3gjwA1 SER 60 HA -0.00 0.02 0.37 -0.75 4.49 4.12 3gjwA1 SER 60 HB2 0.00 -0.06 0.08 -0.04 3.95 3.93 3gjwA1 SER 60 HB3 0.01 0.06 0.07 -0.04 3.93 4.02 3gjwA1 GLN 61 H 0.00 0.13 -0.62 -0.55 8.47 7.43 3gjwA1 GLN 61 HA 0.00 0.05 0.56 -0.75 4.36 4.22 3gjwA1 GLN 61 HB2 0.00 0.02 0.11 -0.04 2.15 2.25 3gjwA1 GLN 61 HB3 0.00 -0.02 0.26 -0.04 2.02 2.22 3gjwA1 GLN 61 HG2 0.00 -0.11 -0.08 -0.04 2.40 2.17 3gjwA1 GLN 61 HG3 0.00 0.03 -0.19 -0.04 2.39 2.19 3gjwA1 GLN 61 HE21 0.00 -0.03 -0.02 -0.04 6.97 6.89 3gjwA1 GLN 61 HE22 0.00 -0.04 -0.03 -0.04 7.69 7.59 3gjwA1 GLY 62 H -0.00 0.44 -0.10 -0.55 8.43 8.21 3gjwA1 GLY 62 HA2 -0.00 0.05 0.37 -0.51 4.01 3.91 3gjwA1 GLY 62 HA3 -0.00 0.07 0.67 -0.51 4.01 4.23 3gjwA1 SER 63 H -0.00 0.40 0.17 -0.55 8.46 8.48 3gjwA1 SER 63 HA 0.00 0.06 0.34 -0.75 4.49 4.14 3gjwA1 SER 63 HB2 0.00 -0.07 -0.02 -0.04 3.95 3.82 3gjwA1 SER 63 HB3 0.00 -0.06 0.06 -0.04 3.93 3.90 3gjwA1 SER 64 H 0.00 0.12 0.11 -0.55 8.46 8.15 3gjwA1 SER 64 HA -0.00 0.18 0.67 -0.75 4.49 4.59 3gjwA1 SER 64 HB2 0.00 -0.01 0.20 -0.04 3.95 4.10 3gjwA1 SER 64 HB3 0.00 -0.04 0.13 -0.04 3.93 3.97 3gjwA1 ASP 65 H -0.00 0.39 0.16 -0.55 8.40 8.40 3gjwA1 ASP 65 HA 0.00 0.07 0.34 -0.75 4.63 4.29 3gjwA1 ASP 65 HB2 0.00 0.08 -0.07 -0.04 2.71 2.69 3gjwA1 ASP 65 HB3 0.00 -0.01 0.17 -0.04 2.70 2.82 3gjwA1 SER 66 H 0.00 0.18 0.20 -0.55 8.46 8.31 3gjwA1 SER 66 HA 0.01 -0.01 0.35 -0.75 4.49 4.09 3gjwA1 SER 66 HB2 0.01 0.02 0.12 -0.04 3.95 4.05 3gjwA1 SER 66 HB3 0.00 0.06 0.17 -0.04 3.93 4.12 3gjwA1 GLN 67 H 0.01 0.23 -0.54 -0.55 8.47 7.62 3gjwA1 GLN 67 HA 0.01 0.06 0.56 -0.75 4.36 4.24 3gjwA1 GLN 67 HB2 0.00 -0.02 -0.01 -0.04 2.15 2.08 3gjwA1 GLN 67 HB3 0.01 0.02 0.04 -0.04 2.02 2.04 3gjwA1 GLN 67 HG2 0.01 0.03 0.01 -0.04 2.40 2.40 3gjwA1 GLN 67 HG3 0.01 -0.05 -0.06 -0.04 2.39 2.25 3gjwA1 GLN 67 HE21 0.00 -0.06 0.08 -0.04 6.97 6.96 3gjwA1 GLN 67 HE22 0.00 0.26 -0.01 -0.04 7.69 7.91 3gjwA1 ILE 68 H 0.01 0.80 0.09 -0.55 8.25 8.60 3gjwA1 ILE 68 HA 0.00 0.10 0.43 -0.75 4.18 3.95 3gjwA1 ILE 68 HB 0.00 0.01 0.08 -0.04 1.89 1.94 3gjwA1 ILE 68 HG12 -0.01 0.10 0.02 -0.04 1.49 1.57 3gjwA1 ILE 68 HG13 -0.00 -0.07 -0.08 -0.04 1.21 1.02 3gjwA1 ILE 68 HG23 -0.00 0.02 -0.23 -0.04 0.93 0.67 3gjwA1 ILE 68 HD13 -0.01 0.02 -0.07 -0.04 0.88 0.79 3gjwA1 LEU 69 H 0.01 0.14 -0.42 -0.55 8.37 7.55 3gjwA1 LEU 69 HA 0.03 0.05 0.26 -0.75 4.35 3.94 3gjwA1 LEU 69 HB2 0.01 -0.04 -0.05 -0.04 1.64 1.51 3gjwA1 LEU 69 HB3 0.02 0.05 -0.07 -0.04 1.64 1.60 3gjwA1 LEU 69 HG 0.03 0.04 -0.18 -0.04 1.64 1.49 3gjwA1 LEU 69 HD13 0.03 -0.00 0.00 -0.04 0.93 0.92 3gjwA1 LEU 69 HD23 0.01 0.00 -0.04 -0.04 0.89 0.82 3gjwA1 ASP 70 H 0.02 0.40 -0.41 -0.55 8.40 7.86 3gjwA1 ASP 70 HA 0.04 0.07 0.58 -0.75 4.63 4.56 3gjwA1 ASP 70 HB2 0.02 -0.01 0.11 -0.04 2.71 2.79 3gjwA1 ASP 70 HB3 0.02 0.13 0.22 -0.04 2.70 3.03 3gjwA1 LEU 71 H 0.02 0.56 0.00 -0.55 8.37 8.41 3gjwA1 LEU 71 HA 0.03 0.02 0.41 -0.75 4.35 4.06 3gjwA1 LEU 71 HB2 0.01 0.12 0.20 -0.04 1.64 1.93 3gjwA1 LEU 71 HB3 0.01 -0.00 -0.02 -0.04 1.64 1.59 3gjwA1 LEU 71 HG 0.01 -0.01 -0.04 -0.04 1.64 1.56 3gjwA1 LEU 71 HD13 0.02 -0.02 0.01 -0.04 0.93 0.91 3gjwA1 LEU 71 HD23 0.01 0.05 -0.05 -0.04 0.89 0.86 3gjwA1 SER 72 H 0.04 0.41 -0.41 -0.55 8.46 7.95 3gjwA1 SER 72 HA 0.01 0.05 0.49 -0.75 4.49 4.29 3gjwA1 SER 72 HB2 0.05 0.28 0.09 -0.04 3.95 4.32 3gjwA1 SER 72 HB3 0.13 0.07 -0.06 -0.04 3.93 4.03 3gjwA1 ASN 73 H 0.09 0.34 -0.27 -0.55 8.53 8.15 3gjwA1 ASN 73 HA 0.20 0.05 0.49 -0.75 4.76 4.74 3gjwA1 ASN 73 HB2 0.06 0.09 0.23 -0.04 2.88 3.23 3gjwA1 ASN 73 HB3 0.07 -0.05 0.03 -0.04 2.79 2.80 3gjwA1 ASN 73 HD21 0.04 -0.11 -0.04 -0.04 7.03 6.87 3gjwA1 ASN 73 HD22 0.04 -0.07 -0.02 -0.04 7.74 7.65 3gjwA1 ARG 74 H 0.07 0.53 -0.16 -0.55 8.46 8.35 3gjwA1 ARG 74 HA 0.04 0.03 0.40 -0.75 4.34 4.05 3gjwA1 ARG 74 HB2 0.05 0.11 0.19 -0.04 1.90 2.21 3gjwA1 ARG 74 HB3 0.04 -0.02 -0.01 -0.04 1.80 1.76 3gjwA1 ARG 74 HG2 0.03 -0.03 0.02 -0.04 1.67 1.64 3gjwA1 ARG 74 HG3 0.03 0.11 -0.00 -0.04 1.67 1.77 3gjwA1 ARG 74 HD2 0.02 -0.04 -0.04 -0.04 3.22 3.12 3gjwA1 ARG 74 HD3 0.03 -0.00 -0.01 -0.04 3.22 3.20 3gjwA1 PHE 75 H 0.13 0.40 -0.23 -0.55 8.34 8.09 3gjwA1 PHE 75 HA -0.08 0.02 0.43 -0.75 4.62 4.25 3gjwA1 PHE 75 HB2 -0.14 -0.02 0.09 -0.04 3.15 3.04 3gjwA1 PHE 75 HB3 -0.31 0.09 0.14 -0.04 3.06 2.95 3gjwA1 PHE 75 HD2 -0.69 0.02 -0.08 -0.04 7.28 6.50 3gjwA1 PHE 75 HE2 -0.22 0.01 -0.04 -0.04 7.38 7.09 3gjwA1 PHE 75 HZ -0.03 0.02 -0.00 -0.04 7.32 7.26 3gjwA1 TYR 76 H 0.13 0.42 -0.19 -0.55 8.29 8.10 3gjwA1 TYR 76 HA -0.05 0.19 0.49 -0.75 4.56 4.44 3gjwA1 TYR 76 HB2 0.09 0.05 0.14 -0.04 3.06 3.29 3gjwA1 TYR 76 HB3 0.09 -0.06 0.10 -0.04 2.98 3.07 3gjwA1 TYR 76 HD2 0.02 0.10 0.02 -0.04 7.15 7.26 3gjwA1 TYR 76 HE2 -0.17 0.04 -0.02 -0.04 6.85 6.65 3gjwA1 THR 77 H 0.05 0.30 -0.52 -0.55 8.28 7.56 3gjwA1 THR 77 HA 0.03 0.03 0.44 -0.75 4.39 4.14 3gjwA1 THR 77 HB 0.01 0.10 0.12 -0.04 4.32 4.51 3gjwA1 THR 77 HG23 0.01 -0.03 -0.05 -0.04 1.22 1.10 3gjwA1 LEU 78 H -0.12 0.31 -0.18 -0.55 8.37 7.83 3gjwA1 LEU 78 HA -0.08 0.04 0.59 -0.75 4.35 4.15 3gjwA1 LEU 78 HB2 -0.09 0.05 0.11 -0.04 1.64 1.66 3gjwA1 LEU 78 HB3 -0.24 0.06 0.06 -0.04 1.64 1.47 3gjwA1 LEU 78 HG -0.11 0.04 -0.01 -0.04 1.64 1.52 3gjwA1 LEU 78 HD13 -0.07 -0.02 0.13 -0.04 0.93 0.93 3gjwA1 LEU 78 HD23 -0.04 -0.03 -0.03 -0.04 0.89 0.75 3gjwA1 ILE 79 H -0.34 0.49 -0.17 -0.55 8.25 7.68 3gjwA1 ILE 79 HA -0.17 0.18 0.87 -0.75 4.18 4.32 3gjwA1 ILE 79 HB -0.66 -0.00 0.15 -0.04 1.89 1.34 3gjwA1 ILE 79 HG12 -0.67 -0.00 -0.10 -0.04 1.49 0.67 3gjwA1 ILE 79 HG13 -0.47 -0.08 -0.02 -0.04 1.21 0.59 3gjwA1 ILE 79 HG23 -0.12 -0.01 -0.08 -0.04 0.93 0.67 3gjwA1 ILE 79 HD13 -0.19 0.10 -0.21 -0.04 0.88 0.53 3gjwA1 PRO 80 HA 0.05 0.11 0.47 -0.51 4.44 4.56 3gjwA1 PRO 80 HB2 -0.06 -0.05 0.12 -0.04 2.28 2.25 3gjwA1 PRO 80 HB3 -0.03 -0.05 0.06 -0.04 2.02 1.96 3gjwA1 PRO 80 HG2 -0.05 0.01 -0.07 -0.04 2.03 1.88 3gjwA1 PRO 80 HG3 -0.03 0.10 -0.04 -0.04 2.03 2.02 3gjwA1 PRO 80 HD2 -0.09 0.07 0.09 -0.04 3.68 3.71 3gjwA1 PRO 80 HD3 -0.08 0.28 -0.81 -0.04 3.65 2.99 3gjwA1 HIS 81 H 0.16 0.20 0.34 -0.55 8.41 8.56 3gjwA1 HIS 81 HA -0.17 0.15 1.05 -0.75 4.63 4.90 3gjwA1 HIS 81 HB2 0.01 -0.06 0.12 -0.04 3.26 3.29 3gjwA1 HIS 81 HB3 -1.06 -0.02 0.06 -0.04 3.20 2.14 3gjwA1 HIS 81 HD2 0.10 0.03 0.01 -0.04 6.97 7.06 3gjwA1 HIS 81 HE1 0.22 -0.07 -0.05 -0.04 7.75 7.81 3gjwA1 ASP 82 H -0.47 0.79 0.22 -0.55 8.40 8.39 3gjwA1 ASP 82 HA -0.16 0.10 0.98 -0.75 4.63 4.80 3gjwA1 ASP 82 HB2 -0.12 -0.07 -0.15 -0.04 2.71 2.33 3gjwA1 ASP 82 HB3 -0.14 0.07 0.11 -0.04 2.70 2.69 3gjwA1 PHE 83 H -0.03 0.22 0.09 -0.55 8.34 8.07 3gjwA1 PHE 83 HA 0.01 0.22 0.92 -0.75 4.62 5.02 3gjwA1 PHE 83 HB2 -0.06 0.25 -0.05 -0.04 3.15 3.25 3gjwA1 PHE 83 HB3 -0.03 -0.04 0.05 -0.04 3.06 3.01 3gjwA1 PHE 83 HD2 -0.07 0.03 -0.04 -0.04 7.28 7.16 3gjwA1 PHE 83 HE2 -0.18 0.03 0.00 -0.04 7.38 7.20 3gjwA1 PHE 83 HZ -0.00 0.05 0.01 -0.04 7.32 7.34 3gjwA1 GLY 84 H 0.03 0.02 -0.03 -0.55 8.43 7.90 3gjwA1 GLY 84 HA2 0.02 0.02 0.29 -0.51 4.01 3.83 3gjwA1 GLY 84 HA3 0.04 0.07 0.47 -0.51 4.01 4.08 3gjwA1 MET 85 H 0.02 0.13 0.12 -0.55 8.47 8.19 3gjwA1 MET 85 HA 0.01 0.10 0.43 -0.75 4.52 4.31 3gjwA1 MET 85 HB2 0.01 0.02 0.18 -0.04 2.15 2.32 3gjwA1 MET 85 HB3 0.01 0.00 0.15 -0.04 2.03 2.14 3gjwA1 MET 85 HG2 0.01 0.01 0.12 -0.04 2.63 2.73 3gjwA1 MET 85 HG3 0.01 0.01 0.06 -0.04 2.56 2.59 3gjwA1 MET 85 HE3 0.01 0.03 -0.06 -0.04 2.10 2.03 3gjwA1 LYS 86 H 0.05 0.44 -1.11 -0.55 8.42 7.24 3gjwA1 LYS 86 HA -0.01 0.07 0.81 -0.75 4.32 4.43 3gjwA1 LYS 86 HB2 0.03 0.18 -0.06 -0.04 1.87 1.98 3gjwA1 LYS 86 HB3 -0.05 0.11 -0.10 -0.04 1.79 1.71 3gjwA1 LYS 86 HG2 -0.01 0.08 -0.10 -0.04 1.46 1.39 3gjwA1 LYS 86 HG3 0.01 -0.05 -0.16 -0.04 1.46 1.22 3gjwA1 LYS 86 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.58 3gjwA1 LYS 86 HD3 -0.05 0.05 -0.02 -0.04 1.68 1.63 3gjwA1 LYS 86 HE2 -0.02 0.00 0.02 -0.04 2.99 2.94 3gjwA1 LYS 86 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 3gjwA1 LYS 87 H -0.04 0.05 0.09 -0.55 8.42 7.96 3gjwA1 LYS 87 HA -0.04 0.09 0.49 -0.75 4.32 4.11 3gjwA1 LYS 87 HB2 -0.08 0.11 -0.02 -0.04 1.87 1.83 3gjwA1 LYS 87 HB3 -0.04 -0.03 0.07 -0.04 1.79 1.76 3gjwA1 LYS 87 HG2 -0.03 -0.02 0.07 -0.04 1.46 1.44 3gjwA1 LYS 87 HG3 -0.06 -0.01 0.11 -0.04 1.46 1.46 3gjwA1 LYS 87 HD2 -0.03 -0.03 0.01 -0.04 1.69 1.59 3gjwA1 LYS 87 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.62 3gjwA1 LYS 87 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 3gjwA1 LYS 87 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.94 3gjwA1 PRO 88 HA -1.22 0.08 0.31 -0.51 4.44 3.10 3gjwA1 PRO 88 HB2 -1.33 0.01 -0.09 -0.04 2.28 0.83 3gjwA1 PRO 88 HB3 -1.47 0.07 0.11 -0.04 2.02 0.68 3gjwA1 PRO 88 HG2 -0.48 0.03 0.06 -0.04 2.03 1.60 3gjwA1 PRO 88 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 3gjwA1 PRO 88 HD2 -0.16 0.04 0.13 -0.04 3.68 3.65 3gjwA1 PRO 88 HD3 -0.04 0.15 0.22 -0.04 3.65 3.94 3gjwA1 PRO 89 HA -0.17 0.10 0.66 -0.51 4.44 4.52 3gjwA1 PRO 89 HB2 -0.06 -0.01 0.02 -0.04 2.28 2.19 3gjwA1 PRO 89 HB3 -0.10 -0.01 0.05 -0.04 2.02 1.91 3gjwA1 PRO 89 HG2 -0.22 0.04 0.04 -0.04 2.03 1.85 3gjwA1 PRO 89 HG3 -0.30 0.06 -0.02 -0.04 2.03 1.73 3gjwA1 PRO 89 HD2 -0.68 0.12 0.17 -0.04 3.68 3.25 3gjwA1 PRO 89 HD3 -1.25 0.15 0.07 -0.04 3.65 2.58 3gjwA1 LEU 90 H -0.05 0.11 0.12 -0.55 8.37 8.00 3gjwA1 LEU 90 HA 0.06 0.09 0.39 -0.75 4.35 4.13 3gjwA1 LEU 90 HB2 -0.01 0.07 0.07 -0.04 1.64 1.72 3gjwA1 LEU 90 HB3 -0.02 -0.05 0.08 -0.04 1.64 1.61 3gjwA1 LEU 90 HG 0.00 -0.02 -0.35 -0.04 1.64 1.23 3gjwA1 LEU 90 HD13 0.03 -0.01 -0.15 -0.04 0.93 0.75 3gjwA1 LEU 90 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.75 3gjwA1 LEU 91 H 0.03 0.20 0.06 -0.55 8.37 8.11 3gjwA1 LEU 91 HA -0.05 0.05 0.60 -0.75 4.35 4.20 3gjwA1 LEU 91 HB2 -0.10 -0.00 0.18 -0.04 1.64 1.68 3gjwA1 LEU 91 HB3 -0.14 -0.04 0.03 -0.04 1.64 1.45 3gjwA1 LEU 91 HG -0.04 0.15 -0.02 -0.04 1.64 1.69 3gjwA1 LEU 91 HD13 -0.58 0.00 0.04 -0.04 0.93 0.35 3gjwA1 LEU 91 HD23 -0.20 -0.03 -0.12 -0.04 0.89 0.51 3gjwA1 ASN 92 H -0.03 0.34 -0.08 -0.55 8.53 8.22 3gjwA1 ASN 92 HA -0.02 0.28 0.98 -0.75 4.76 5.25 3gjwA1 ASN 92 HB2 -0.01 0.03 0.13 -0.04 2.88 2.99 3gjwA1 ASN 92 HB3 -0.01 -0.05 -0.16 -0.04 2.79 2.53 3gjwA1 ASN 92 HD21 -0.02 0.02 -0.03 -0.04 7.03 6.96 3gjwA1 ASN 92 HD22 -0.01 -0.02 -0.03 -0.04 7.74 7.64 3gjwA1 ASN 93 H -0.03 0.09 -0.01 -0.55 8.53 8.04 3gjwA1 ASN 93 HA -0.02 0.29 0.71 -0.75 4.76 4.98 3gjwA1 ASN 93 HB2 -0.02 -0.13 0.19 -0.04 2.88 2.87 3gjwA1 ASN 93 HB3 -0.02 0.19 -0.05 -0.04 2.79 2.88 3gjwA1 ASN 93 HD21 -0.02 0.10 -0.01 -0.04 7.03 7.06 3gjwA1 ASN 93 HD22 -0.02 0.08 -0.17 -0.04 7.74 7.59 3gjwA1 ALA 94 H -0.02 0.23 0.15 -0.55 8.40 8.21 3gjwA1 ALA 94 HA -0.02 0.13 0.49 -0.75 4.34 4.19 3gjwA1 ALA 94 HB3 -0.02 0.04 0.07 -0.04 1.41 1.46 3gjwA1 ASP 95 H -0.02 0.10 -0.00 -0.55 8.40 7.93 3gjwA1 ASP 95 HA -0.02 0.13 0.40 -0.75 4.63 4.38 3gjwA1 ASP 95 HB2 -0.02 0.03 0.11 -0.04 2.71 2.80 3gjwA1 ASP 95 HB3 -0.02 -0.04 0.07 -0.04 2.70 2.67 3gjwA1 SER 96 H -0.03 -0.00 -0.35 -0.55 8.46 7.53 3gjwA1 SER 96 HA -0.03 0.13 0.34 -0.75 4.49 4.17 3gjwA1 SER 96 HB2 -0.03 0.06 0.05 -0.04 3.95 4.00 3gjwA1 SER 96 HB3 -0.04 -0.16 0.07 -0.04 3.93 3.76 3gjwA1 VAL 97 H -0.06 0.28 -0.21 -0.55 8.24 7.70 3gjwA1 VAL 97 HA -0.16 0.14 0.64 -0.75 4.13 4.00 3gjwA1 VAL 97 HB -0.10 0.04 0.09 -0.04 2.12 2.10 3gjwA1 VAL 97 HG13 -0.08 0.06 -0.04 -0.04 0.97 0.86 3gjwA1 VAL 97 HG23 -0.04 0.02 -0.06 -0.04 0.95 0.83 3gjwA1 GLN 98 H -0.04 0.40 -0.12 -0.55 8.47 8.16 3gjwA1 GLN 98 HA -0.04 0.11 0.43 -0.75 4.36 4.11 3gjwA1 GLN 98 HB2 -0.04 -0.04 -0.05 -0.04 2.15 1.98 3gjwA1 GLN 98 HB3 -0.03 0.13 0.18 -0.04 2.02 2.26 3gjwA1 GLN 98 HG2 -0.03 0.03 -0.26 -0.04 2.40 2.10 3gjwA1 GLN 98 HG3 -0.07 0.01 -0.04 -0.04 2.39 2.25 3gjwA1 GLN 98 HE21 -0.03 0.00 0.01 -0.04 6.97 6.91 3gjwA1 GLN 98 HE22 -0.04 0.03 -0.03 -0.04 7.69 7.60 3gjwA1 ALA 99 H -0.03 0.42 -0.18 -0.55 8.40 8.07 3gjwA1 ALA 99 HA 0.02 0.04 0.40 -0.75 4.34 4.04 3gjwA1 ALA 99 HB3 0.02 0.04 0.07 -0.04 1.41 1.50 3gjwA1 LYS 100 H -0.07 0.24 -0.32 -0.55 8.42 7.71 3gjwA1 LYS 100 HA -0.01 0.08 0.46 -0.75 4.32 4.10 3gjwA1 LYS 100 HB2 -0.28 0.04 0.22 -0.04 1.87 1.81 3gjwA1 LYS 100 HB3 -0.38 -0.02 0.05 -0.04 1.79 1.40 3gjwA1 LYS 100 HG2 -0.14 0.16 0.13 -0.04 1.46 1.57 3gjwA1 LYS 100 HG3 -0.52 -0.02 0.05 -0.04 1.46 0.93 3gjwA1 LYS 100 HD2 0.18 0.04 0.03 -0.04 1.69 1.89 3gjwA1 LYS 100 HD3 0.08 -0.04 0.02 -0.04 1.68 1.69 3gjwA1 LYS 100 HE2 0.20 0.02 0.01 -0.04 2.99 3.18 3gjwA1 LYS 100 HE3 0.22 0.03 -0.03 -0.04 2.99 3.18 3gjwA1 ALA 101 H -0.05 0.57 -0.18 -0.55 8.40 8.20 3gjwA1 ALA 101 HA 0.09 -0.00 0.44 -0.75 4.34 4.11 3gjwA1 ALA 101 HB3 0.02 0.01 0.13 -0.04 1.41 1.53 3gjwA1 GLU 102 H -0.02 0.60 -0.13 -0.55 8.60 8.50 3gjwA1 GLU 102 HA -0.00 0.01 0.46 -0.75 4.29 4.00 3gjwA1 GLU 102 HB2 0.02 0.09 0.10 -0.04 2.09 2.26 3gjwA1 GLU 102 HB3 0.01 -0.07 0.09 -0.04 1.99 1.98 3gjwA1 GLU 102 HG2 -0.09 -0.07 0.01 -0.04 2.34 2.15 3gjwA1 GLU 102 HG3 -0.04 0.53 0.17 -0.04 2.34 2.96 3gjwA1 MET 103 H -0.06 0.33 -0.42 -0.55 8.47 7.78 3gjwA1 MET 103 HA -0.51 0.00 0.43 -0.75 4.52 3.69 3gjwA1 MET 103 HB2 -0.24 0.08 0.17 -0.04 2.15 2.13 3gjwA1 MET 103 HB3 -0.12 0.25 0.27 -0.04 2.03 2.39 3gjwA1 MET 103 HG2 -1.67 -0.05 0.06 -0.04 2.63 0.92 3gjwA1 MET 103 HG3 -0.32 0.05 0.05 -0.04 2.56 2.29 3gjwA1 MET 103 HE3 0.24 0.00 0.00 -0.04 2.10 2.30 3gjwA1 LEU 104 H -0.04 0.57 -0.01 -0.55 8.37 8.34 3gjwA1 LEU 104 HA -0.12 -0.00 0.32 -0.75 4.35 3.79 3gjwA1 LEU 104 HB2 0.05 0.16 0.14 -0.04 1.64 1.95 3gjwA1 LEU 104 HB3 -0.36 -0.06 -0.02 -0.04 1.64 1.16 3gjwA1 LEU 104 HG 0.09 0.20 0.06 -0.04 1.64 1.95 3gjwA1 LEU 104 HD13 -0.01 0.00 -0.12 -0.04 0.93 0.77 3gjwA1 LEU 104 HD23 -0.06 -0.02 0.01 -0.04 0.89 0.78 3gjwA1 ASP 105 H 0.05 0.40 -0.40 -0.55 8.40 7.91 3gjwA1 ASP 105 HA 0.13 0.00 0.43 -0.75 4.63 4.44 3gjwA1 ASP 105 HB2 0.04 0.19 0.17 -0.04 2.71 3.07 3gjwA1 ASP 105 HB3 0.06 -0.06 -0.00 -0.04 2.70 2.66 3gjwA1 ASN 106 H -0.01 0.50 -0.01 -0.55 8.53 8.47 3gjwA1 ASN 106 HA 0.02 -0.02 0.52 -0.75 4.76 4.53 3gjwA1 ASN 106 HB2 0.06 0.02 0.16 -0.04 2.88 3.07 3gjwA1 ASN 106 HB3 0.07 0.16 0.17 -0.04 2.79 3.15 3gjwA1 ASN 106 HD21 0.08 -0.06 -0.02 -0.04 7.03 6.98 3gjwA1 ASN 106 HD22 0.27 0.09 0.01 -0.04 7.74 8.07 3gjwA1 LEU 107 H -0.08 0.73 -0.05 -0.55 8.37 8.42 3gjwA1 LEU 107 HA -0.02 -0.01 0.33 -0.75 4.35 3.89 3gjwA1 LEU 107 HB2 -0.13 0.14 0.08 -0.04 1.64 1.70 3gjwA1 LEU 107 HB3 -0.10 -0.02 -0.08 -0.04 1.64 1.40 3gjwA1 LEU 107 HG -0.14 0.02 -0.03 -0.04 1.64 1.45 3gjwA1 LEU 107 HD13 -0.13 -0.00 -0.08 -0.04 0.93 0.68 3gjwA1 LEU 107 HD23 -0.06 -0.02 0.00 -0.04 0.89 0.77 3gjwA1 LEU 108 H -0.03 0.44 -0.55 -0.55 8.37 7.69 3gjwA1 LEU 108 HA -0.03 -0.01 0.55 -0.75 4.35 4.11 3gjwA1 LEU 108 HB2 -0.02 0.25 0.17 -0.04 1.64 2.00 3gjwA1 LEU 108 HB3 0.03 0.08 0.05 -0.04 1.64 1.76 3gjwA1 LEU 108 HG -0.05 -0.04 0.01 -0.04 1.64 1.52 3gjwA1 LEU 108 HD13 0.11 -0.00 -0.04 -0.04 0.93 0.96 3gjwA1 LEU 108 HD23 0.01 -0.03 0.02 -0.04 0.89 0.85 3gjwA1 ASP 109 H 0.01 0.43 0.01 -0.55 8.40 8.30 3gjwA1 ASP 109 HA 0.01 0.00 0.49 -0.75 4.63 4.37 3gjwA1 ASP 109 HB2 0.01 0.09 0.24 -0.04 2.71 3.00 3gjwA1 ASP 109 HB3 -0.01 -0.04 0.14 -0.04 2.70 2.75 3gjwA1 ILE 110 H 0.01 0.60 -0.19 -0.55 8.25 8.13 3gjwA1 ILE 110 HA 0.05 0.10 0.54 -0.75 4.18 4.11 3gjwA1 ILE 110 HB 0.01 0.11 0.13 -0.04 1.89 2.10 3gjwA1 ILE 110 HG12 0.04 -0.08 0.07 -0.04 1.49 1.48 3gjwA1 ILE 110 HG13 0.04 0.03 -0.02 -0.04 1.21 1.21 3gjwA1 ILE 110 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.78 3gjwA1 ILE 110 HD13 0.05 0.00 -0.09 -0.04 0.88 0.80 3gjwA1 GLU 111 H 0.01 0.41 -0.26 -0.55 8.60 8.21 3gjwA1 GLU 111 HA 0.06 0.04 0.35 -0.75 4.29 3.99 3gjwA1 GLU 111 HB2 -0.01 0.08 0.06 -0.04 2.09 2.17 3gjwA1 GLU 111 HB3 0.01 0.11 0.12 -0.04 1.99 2.19 3gjwA1 GLU 111 HG2 0.03 0.13 -0.12 -0.04 2.34 2.34 3gjwA1 GLU 111 HG3 -0.00 -0.16 -0.38 -0.04 2.34 1.75 3gjwA1 VAL 112 H 0.04 0.57 -0.17 -0.55 8.24 8.13 3gjwA1 VAL 112 HA 0.05 0.01 0.44 -0.75 4.13 3.88 3gjwA1 VAL 112 HB 0.02 0.08 0.20 -0.04 2.12 2.39 3gjwA1 VAL 112 HG13 0.02 -0.01 -0.19 -0.04 0.97 0.75 3gjwA1 VAL 112 HG23 0.02 0.00 0.01 -0.04 0.95 0.95 3gjwA1 ALA 113 H 0.06 0.57 -0.23 -0.55 8.40 8.25 3gjwA1 ALA 113 HA 0.08 -0.02 0.37 -0.75 4.34 4.02 3gjwA1 ALA 113 HB3 0.05 0.03 0.19 -0.04 1.41 1.64 3gjwA1 TYR 114 H 0.21 0.83 0.02 -0.55 8.29 8.80 3gjwA1 TYR 114 HA 0.09 -0.04 0.39 -0.75 4.56 4.24 3gjwA1 TYR 114 HB2 0.03 0.06 0.10 -0.04 3.06 3.21 3gjwA1 TYR 114 HB3 0.02 0.13 -0.01 -0.04 2.98 3.08 3gjwA1 TYR 114 HD2 0.03 0.07 -0.09 -0.04 7.15 7.12 3gjwA1 TYR 114 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.78 3gjwA1 SER 115 H 0.13 0.39 -0.51 -0.55 8.46 7.92 3gjwA1 SER 115 HA 0.04 0.01 0.41 -0.75 4.49 4.19 3gjwA1 SER 115 HB2 0.07 0.25 0.20 -0.04 3.95 4.44 3gjwA1 SER 115 HB3 0.05 0.04 0.03 -0.04 3.93 4.01 3gjwA1 LEU 116 H 0.09 0.44 -0.17 -0.55 8.37 8.18 3gjwA1 LEU 116 HA 0.03 -0.00 0.38 -0.75 4.35 4.00 3gjwA1 LEU 116 HB2 0.19 0.13 0.21 -0.04 1.64 2.12 3gjwA1 LEU 116 HB3 0.32 -0.03 -0.03 -0.04 1.64 1.86 3gjwA1 LEU 116 HG 0.09 -0.02 -0.00 -0.04 1.64 1.66 3gjwA1 LEU 116 HD13 0.22 0.01 -0.07 -0.04 0.93 1.04 3gjwA1 LEU 116 HD23 0.05 -0.01 0.03 -0.04 0.89 0.91 3gjwA1 LEU 117 H 0.09 0.49 -0.05 -0.55 8.37 8.35 3gjwA1 LEU 117 HA -0.32 0.02 0.41 -0.75 4.35 3.70 3gjwA1 LEU 117 HB2 0.13 0.03 0.10 -0.04 1.64 1.86 3gjwA1 LEU 117 HB3 -0.19 -0.01 0.14 -0.04 1.64 1.55 3gjwA1 LEU 117 HG -0.19 -0.03 -0.14 -0.04 1.64 1.24 3gjwA1 LEU 117 HD13 -0.40 -0.01 0.05 -0.04 0.93 0.53 3gjwA1 LEU 117 HD23 0.08 -0.04 0.02 -0.04 0.89 0.92 3gjwA1 ARG 118 H -0.31 0.63 -0.05 -0.55 8.46 8.18 3gjwA1 ARG 118 HA -0.21 -0.02 0.42 -0.75 4.34 3.78 3gjwA1 ARG 118 HB2 -0.28 0.19 0.11 -0.04 1.90 1.88 3gjwA1 ARG 118 HB3 -0.15 -0.09 0.17 -0.04 1.80 1.69 3gjwA1 ARG 118 HG2 -1.22 -0.01 0.06 -0.04 1.67 0.46 3gjwA1 ARG 118 HG3 -0.62 -0.07 0.03 -0.04 1.67 0.97 3gjwA1 ARG 118 HD2 -0.11 -0.03 0.04 -0.04 3.22 3.08 3gjwA1 ARG 118 HD3 -0.21 0.07 0.00 -0.04 3.22 3.04 3gjwA1 GLY 119 H -0.11 0.37 -1.03 -0.55 8.43 7.12 3gjwA1 GLY 119 HA2 -0.05 0.05 0.91 -0.51 4.01 4.41 3gjwA1 GLY 119 HA3 -0.04 0.04 0.26 -0.51 4.01 3.76 3gjwA1 GLY 120 H -0.03 0.12 0.18 -0.55 8.43 8.15 3gjwA1 GLY 120 HA2 -0.03 -0.04 0.30 -0.51 4.01 3.74 3gjwA1 GLY 120 HA3 -0.05 0.23 0.92 -0.51 4.01 4.60 3gjwA1 SER 121 H -0.03 0.16 0.16 -0.55 8.46 8.20 3gjwA1 SER 121 HA -0.02 0.13 0.79 -0.75 4.49 4.64 3gjwA1 SER 121 HB2 -0.02 0.04 0.13 -0.04 3.95 4.05 3gjwA1 SER 121 HB3 -0.02 -0.09 -0.01 -0.04 3.93 3.77 3gjwA1 ASP 122 H -0.02 0.08 0.16 -0.55 8.40 8.07 3gjwA1 ASP 122 HA -0.03 0.31 0.84 -0.75 4.63 5.00 3gjwA1 ASP 122 HB2 -0.02 -0.06 0.07 -0.04 2.71 2.65 3gjwA1 ASP 122 HB3 -0.02 0.01 0.14 -0.04 2.70 2.79 3gjwA1 ASP 123 H -0.02 -0.05 -0.10 -0.55 8.40 7.68 3gjwA1 ASP 123 HA -0.01 0.06 0.33 -0.75 4.63 4.26 3gjwA1 ASP 123 HB2 -0.01 -0.03 0.17 -0.04 2.71 2.80 3gjwA1 ASP 123 HB3 -0.01 0.02 0.12 -0.04 2.70 2.79 3gjwA1 SER 124 H -0.01 0.04 0.17 -0.55 8.46 8.11 3gjwA1 SER 124 HA -0.01 0.30 0.81 -0.75 4.49 4.83 3gjwA1 SER 124 HB2 -0.01 -0.01 0.06 -0.04 3.95 3.96 3gjwA1 SER 124 HB3 -0.01 0.05 0.10 -0.04 3.93 4.03 3gjwA1 SER 125 H -0.01 -0.06 0.03 -0.55 8.46 7.88 3gjwA1 SER 125 HA -0.00 0.11 0.47 -0.75 4.49 4.32 3gjwA1 SER 125 HB2 -0.00 0.00 0.10 -0.04 3.95 4.01 3gjwA1 SER 125 HB3 -0.01 -0.08 0.14 -0.04 3.93 3.94 3gjwA1 LYS 126 H -0.01 0.01 -0.11 -0.55 8.42 7.75 3gjwA1 LYS 126 HA -0.00 0.14 0.55 -0.75 4.32 4.25 3gjwA1 LYS 126 HB2 -0.01 -0.01 -0.06 -0.04 1.87 1.75 3gjwA1 LYS 126 HB3 -0.00 0.03 -0.17 -0.04 1.79 1.61 3gjwA1 LYS 126 HG2 0.01 0.02 -0.05 -0.04 1.46 1.39 3gjwA1 LYS 126 HG3 0.00 -0.03 -0.11 -0.04 1.46 1.27 3gjwA1 LYS 126 HD2 0.00 0.01 -0.05 -0.04 1.69 1.61 3gjwA1 LYS 126 HD3 -0.00 -0.04 -0.06 -0.04 1.68 1.54 3gjwA1 LYS 126 HE2 0.01 0.00 -0.15 -0.04 2.99 2.81 3gjwA1 LYS 126 HE3 0.02 0.00 -0.11 -0.04 2.99 2.86 3gjwA1 ASP 127 H -0.00 0.10 0.11 -0.55 8.40 8.06 3gjwA1 ASP 127 HA -0.01 0.26 0.52 -0.75 4.63 4.64 3gjwA1 ASP 127 HB2 -0.01 0.05 0.12 -0.04 2.71 2.84 3gjwA1 ASP 127 HB3 -0.01 0.13 0.15 -0.04 2.70 2.94 3gjwA1 PRO 128 HA -0.04 0.16 0.37 -0.51 4.44 4.41 3gjwA1 PRO 128 HB2 -0.02 -0.06 0.09 -0.04 2.28 2.25 3gjwA1 PRO 128 HB3 -0.04 0.14 0.09 -0.04 2.02 2.16 3gjwA1 PRO 128 HG2 -0.01 0.04 0.11 -0.04 2.03 2.12 3gjwA1 PRO 128 HG3 -0.02 0.16 0.14 -0.04 2.03 2.27 3gjwA1 PRO 128 HD2 -0.01 0.03 0.15 -0.04 3.68 3.82 3gjwA1 PRO 128 HD3 -0.01 0.29 0.29 -0.04 3.65 4.18 3gjwA1 ILE 129 H -0.01 0.14 -0.16 -0.55 8.25 7.67 3gjwA1 ILE 129 HA 0.02 0.10 0.34 -0.75 4.18 3.89 3gjwA1 ILE 129 HB 0.00 -0.03 0.01 -0.04 1.89 1.82 3gjwA1 ILE 129 HG12 0.00 -0.09 0.09 -0.04 1.49 1.45 3gjwA1 ILE 129 HG13 0.00 0.01 0.03 -0.04 1.21 1.21 3gjwA1 ILE 129 HG23 0.03 0.01 0.03 -0.04 0.93 0.96 3gjwA1 ILE 129 HD13 0.02 0.03 -0.00 -0.04 0.88 0.88 3gjwA1 ASP 130 H 0.01 0.35 -0.21 -0.55 8.40 7.99 3gjwA1 ASP 130 HA 0.05 0.02 0.45 -0.75 4.63 4.39 3gjwA1 ASP 130 HB2 0.00 0.10 0.15 -0.04 2.71 2.93 3gjwA1 ASP 130 HB3 0.02 0.03 -0.06 -0.04 2.70 2.66 3gjwA1 VAL 131 H 0.00 0.29 -0.24 -0.55 8.24 7.75 3gjwA1 VAL 131 HA 0.01 0.01 0.44 -0.75 4.13 3.83 3gjwA1 VAL 131 HB -0.04 0.02 0.14 -0.04 2.12 2.19 3gjwA1 VAL 131 HG13 -0.08 0.03 -0.11 -0.04 0.97 0.76 3gjwA1 VAL 131 HG23 -0.02 -0.02 -0.12 -0.04 0.95 0.75 3gjwA1 ASN 132 H -0.05 0.90 0.12 -0.55 8.53 8.95 3gjwA1 ASN 132 HA -0.27 0.10 0.28 -0.75 4.76 4.13 3gjwA1 ASN 132 HB2 -0.02 -0.05 0.06 -0.04 2.88 2.83 3gjwA1 ASN 132 HB3 -0.11 0.00 -0.07 -0.04 2.79 2.57 3gjwA1 ASN 132 HD21 -0.18 0.01 -0.06 -0.04 7.03 6.76 3gjwA1 ASN 132 HD22 -0.05 -0.06 -0.13 -0.04 7.74 7.45 3gjwA1 TYR 133 H 0.17 0.55 -0.27 -0.55 8.29 8.19 3gjwA1 TYR 133 HA 0.08 0.00 0.43 -0.75 4.56 4.32 3gjwA1 TYR 133 HB2 0.03 0.01 0.13 -0.04 3.06 3.18 3gjwA1 TYR 133 HB3 0.01 0.08 0.18 -0.04 2.98 3.21 3gjwA1 TYR 133 HD2 0.01 0.02 -0.03 -0.04 7.15 7.11 3gjwA1 TYR 133 HE2 0.01 -0.04 0.01 -0.04 6.85 6.79 3gjwA1 GLU 134 H 0.13 0.49 -0.13 -0.55 8.60 8.55 3gjwA1 GLU 134 HA -0.10 -0.06 0.41 -0.75 4.29 3.79 3gjwA1 GLU 134 HB2 0.04 0.23 0.24 -0.04 2.09 2.56 3gjwA1 GLU 134 HB3 0.00 -0.04 -0.01 -0.04 1.99 1.90 3gjwA1 GLU 134 HG2 0.03 -0.06 0.06 -0.04 2.34 2.34 3gjwA1 GLU 134 HG3 0.11 -0.07 0.08 -0.04 2.34 2.42 3gjwA1 LYS 135 H 0.00 0.34 -0.58 -0.55 8.42 7.63 3gjwA1 LYS 135 HA -0.00 0.01 0.48 -0.75 4.32 4.06 3gjwA1 LYS 135 HB2 0.08 0.24 0.08 -0.04 1.87 2.22 3gjwA1 LYS 135 HB3 0.07 -0.05 0.04 -0.04 1.79 1.81 3gjwA1 LYS 135 HG2 -0.04 -0.09 -0.00 -0.04 1.46 1.28 3gjwA1 LYS 135 HG3 -0.08 0.12 -0.06 -0.04 1.46 1.40 3gjwA1 LYS 135 HD2 -0.31 -0.12 -0.10 -0.04 1.69 1.13 3gjwA1 LYS 135 HD3 -0.08 0.16 -0.01 -0.04 1.68 1.70 3gjwA1 LYS 135 HE2 -0.14 0.54 0.19 -0.04 2.99 3.54 3gjwA1 LYS 135 HE3 -0.12 -0.19 -0.04 -0.04 2.99 2.60 3gjwA1 LEU 136 H -0.05 0.52 -0.23 -0.55 8.37 8.07 3gjwA1 LEU 136 HA 0.02 0.14 0.56 -0.75 4.35 4.32 3gjwA1 LEU 136 HB2 -0.15 0.11 0.14 -0.04 1.64 1.70 3gjwA1 LEU 136 HB3 -0.06 -0.09 -0.03 -0.04 1.64 1.42 3gjwA1 LEU 136 HG 0.18 0.07 -0.05 -0.04 1.64 1.79 3gjwA1 LEU 136 HD13 0.10 -0.03 -0.03 -0.04 0.93 0.94 3gjwA1 LEU 136 HD23 -0.08 -0.01 -0.02 -0.04 0.89 0.74 3gjwA1 LYS 137 H -0.12 0.24 -0.23 -0.55 8.42 7.75 3gjwA1 LYS 137 HA -0.08 -0.02 0.30 -0.75 4.32 3.76 3gjwA1 LYS 137 HB2 -0.03 0.33 0.21 -0.04 1.87 2.34 3gjwA1 LYS 137 HB3 -0.03 -0.15 0.27 -0.04 1.79 1.84 3gjwA1 LYS 137 HG2 -0.02 0.19 -0.37 -0.04 1.46 1.22 3gjwA1 LYS 137 HG3 -0.01 -0.04 -0.00 -0.04 1.46 1.36 3gjwA1 LYS 137 HD2 -0.03 -0.14 0.06 -0.04 1.69 1.55 3gjwA1 LYS 137 HD3 -0.04 0.23 0.06 -0.04 1.68 1.89 3gjwA1 LYS 137 HE2 -0.01 0.08 0.05 -0.04 2.99 3.07 3gjwA1 LYS 137 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 3gjwA1 THR 138 H -0.21 0.17 -0.24 -0.55 8.28 7.45 3gjwA1 THR 138 HA -0.05 0.14 0.94 -0.75 4.39 4.67 3gjwA1 THR 138 HB -0.08 -0.05 -0.18 -0.04 4.32 3.97 3gjwA1 THR 138 HG23 -0.01 -0.03 -0.46 -0.04 1.22 0.67 3gjwA1 ASP 139 H -0.01 0.74 0.21 -0.55 8.40 8.78 3gjwA1 ASP 139 HA 0.10 0.05 0.66 -0.75 4.63 4.70 3gjwA1 ASP 139 HB2 0.03 -0.00 0.07 -0.04 2.71 2.77 3gjwA1 ASP 139 HB3 0.02 0.04 0.19 -0.04 2.70 2.91 3gjwA1 ILE 140 H 0.30 0.20 0.16 -0.55 8.25 8.36 3gjwA1 ILE 140 HA 0.12 0.35 1.00 -0.75 4.18 4.89 3gjwA1 ILE 140 HB 0.27 -0.06 0.04 -0.04 1.89 2.10 3gjwA1 ILE 140 HG12 0.04 0.05 -0.45 -0.04 1.49 1.09 3gjwA1 ILE 140 HG13 0.11 0.17 -0.36 -0.04 1.21 1.09 3gjwA1 ILE 140 HG23 0.02 -0.01 -0.18 -0.04 0.93 0.72 3gjwA1 ILE 140 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.70 3gjwA1 LYS 141 H 0.16 0.52 0.27 -0.55 8.42 8.81 3gjwA1 LYS 141 HA 0.11 0.14 0.92 -0.75 4.32 4.73 3gjwA1 LYS 141 HB2 0.09 -0.00 0.01 -0.04 1.87 1.92 3gjwA1 LYS 141 HB3 0.07 0.00 0.10 -0.04 1.79 1.92 3gjwA1 LYS 141 HG2 0.07 0.08 -0.17 -0.04 1.46 1.40 3gjwA1 LYS 141 HG3 0.08 0.02 -0.33 -0.04 1.46 1.18 3gjwA1 LYS 141 HD2 0.04 0.01 -0.07 -0.04 1.69 1.63 3gjwA1 LYS 141 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.66 3gjwA1 LYS 141 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.96 3gjwA1 LYS 141 HE3 0.05 0.02 -0.07 -0.04 2.99 2.95 3gjwA1 VAL 142 H 0.09 0.13 0.19 -0.55 8.24 8.09 3gjwA1 VAL 142 HA 0.00 0.21 0.76 -0.75 4.13 4.36 3gjwA1 VAL 142 HB 0.02 -0.03 0.12 -0.04 2.12 2.19 3gjwA1 VAL 142 HG13 -0.09 -0.00 -0.14 -0.04 0.97 0.69 3gjwA1 VAL 142 HG23 0.10 0.00 -0.04 -0.04 0.95 0.96 3gjwA1 VAL 143 H -0.10 0.68 0.31 -0.55 8.24 8.58 3gjwA1 VAL 143 HA 0.02 0.09 0.82 -0.75 4.13 4.31 3gjwA1 VAL 143 HB -0.04 0.02 0.07 -0.04 2.12 2.13 3gjwA1 VAL 143 HG13 -0.03 0.03 -0.13 -0.04 0.97 0.80 3gjwA1 VAL 143 HG23 0.15 0.00 -0.21 -0.04 0.95 0.85 3gjwA1 ASP 144 H -0.00 0.16 0.09 -0.55 8.40 8.09 3gjwA1 ASP 144 HA -0.03 0.05 0.36 -0.75 4.63 4.25 3gjwA1 ASP 144 HB2 -0.01 -0.05 -0.01 -0.04 2.71 2.59 3gjwA1 ASP 144 HB3 -0.01 -0.04 0.02 -0.04 2.70 2.63 3gjwA1 ARG 145 H -0.03 0.13 0.19 -0.55 8.46 8.19 3gjwA1 ARG 145 HA -0.04 0.15 0.48 -0.75 4.34 4.18 3gjwA1 ARG 145 HB2 -0.03 0.06 0.15 -0.04 1.90 2.03 3gjwA1 ARG 145 HB3 -0.02 -0.07 0.12 -0.04 1.80 1.79 3gjwA1 ARG 145 HG2 -0.02 -0.01 -0.14 -0.04 1.67 1.46 3gjwA1 ARG 145 HG3 -0.02 0.01 0.01 -0.04 1.67 1.62 3gjwA1 ARG 145 HD2 -0.03 0.06 0.01 -0.04 3.22 3.22 3gjwA1 ARG 145 HD3 -0.03 0.00 0.04 -0.04 3.22 3.19 3gjwA1 ASP 146 H -0.02 0.05 -0.12 -0.55 8.40 7.77 3gjwA1 ASP 146 HA -0.01 0.20 0.59 -0.75 4.63 4.65 3gjwA1 ASP 146 HB2 -0.01 -0.05 0.09 -0.04 2.71 2.69 3gjwA1 ASP 146 HB3 -0.01 0.02 0.18 -0.04 2.70 2.85 3gjwA1 SER 147 H -0.02 0.35 -0.85 -0.55 8.46 7.39 3gjwA1 SER 147 HA -0.01 0.19 0.79 -0.75 4.49 4.71 3gjwA1 SER 147 HB2 -0.00 0.03 0.07 -0.04 3.95 4.01 3gjwA1 SER 147 HB3 -0.01 0.15 -0.05 -0.04 3.93 3.97 3gjwA1 GLU 148 H -0.01 0.21 0.13 -0.55 8.60 8.39 3gjwA1 GLU 148 HA -0.02 0.13 0.37 -0.75 4.29 4.02 3gjwA1 GLU 148 HB2 -0.01 -0.02 0.16 -0.04 2.09 2.18 3gjwA1 GLU 148 HB3 -0.01 0.05 -0.05 -0.04 1.99 1.94 3gjwA1 GLU 148 HG2 -0.01 0.04 0.02 -0.04 2.34 2.35 3gjwA1 GLU 148 HG3 -0.01 0.02 0.05 -0.04 2.34 2.36 3gjwA1 GLU 149 H -0.02 0.06 -0.22 -0.55 8.60 7.88 3gjwA1 GLU 149 HA -0.07 0.11 0.36 -0.75 4.29 3.93 3gjwA1 GLU 149 HB2 -0.01 -0.07 0.06 -0.04 2.09 2.03 3gjwA1 GLU 149 HB3 -0.10 0.07 -0.10 -0.04 1.99 1.83 3gjwA1 GLU 149 HG2 -0.00 0.05 -0.01 -0.04 2.34 2.34 3gjwA1 GLU 149 HG3 0.02 -0.02 0.00 -0.04 2.34 2.31 3gjwA1 ALA 150 H -0.05 0.07 -0.22 -0.55 8.40 7.65 3gjwA1 ALA 150 HA -0.09 -0.01 0.31 -0.75 4.34 3.80 3gjwA1 ALA 150 HB3 -0.04 0.07 0.08 -0.04 1.41 1.48 3gjwA1 GLU 151 H -0.03 0.45 -0.35 -0.55 8.60 8.12 3gjwA1 GLU 151 HA -0.01 0.03 0.42 -0.75 4.29 3.97 3gjwA1 GLU 151 HB2 -0.02 0.11 0.14 -0.04 2.09 2.28 3gjwA1 GLU 151 HB3 -0.01 -0.03 -0.00 -0.04 1.99 1.91 3gjwA1 GLU 151 HG2 -0.01 -0.02 -0.00 -0.04 2.34 2.27 3gjwA1 GLU 151 HG3 -0.02 0.15 -0.04 -0.04 2.34 2.39 3gjwA1 ILE 152 H -0.04 0.55 -0.10 -0.55 8.25 8.11 3gjwA1 ILE 152 HA -0.02 0.02 0.42 -0.75 4.18 3.84 3gjwA1 ILE 152 HB -0.09 0.14 0.24 -0.04 1.89 2.14 3gjwA1 ILE 152 HG12 -0.04 0.16 0.00 -0.04 1.49 1.57 3gjwA1 ILE 152 HG13 -0.05 -0.05 -0.01 -0.04 1.21 1.06 3gjwA1 ILE 152 HG23 -0.09 -0.01 -0.11 -0.04 0.93 0.68 3gjwA1 ILE 152 HD13 -0.03 -0.06 -0.02 -0.04 0.88 0.73 3gjwA1 ILE 153 H -0.08 0.61 -0.03 -0.55 8.25 8.20 3gjwA1 ILE 153 HA 0.08 0.00 0.34 -0.75 4.18 3.84 3gjwA1 ILE 153 HB -0.08 0.09 0.05 -0.04 1.89 1.90 3gjwA1 ILE 153 HG12 -0.33 -0.02 -0.06 -0.04 1.49 1.04 3gjwA1 ILE 153 HG13 -0.26 0.05 0.01 -0.04 1.21 0.96 3gjwA1 ILE 153 HG23 0.04 -0.02 -0.15 -0.04 0.93 0.76 3gjwA1 ILE 153 HD13 -0.65 -0.03 -0.19 -0.04 0.88 -0.02 3gjwA1 ARG 154 H 0.02 0.60 -0.25 -0.55 8.46 8.27 3gjwA1 ARG 154 HA 0.06 -0.01 0.48 -0.75 4.34 4.11 3gjwA1 ARG 154 HB2 0.01 0.15 0.20 -0.04 1.90 2.22 3gjwA1 ARG 154 HB3 0.02 -0.04 0.01 -0.04 1.80 1.75 3gjwA1 ARG 154 HG2 0.00 -0.08 0.06 -0.04 1.67 1.60 3gjwA1 ARG 154 HG3 -0.01 0.04 0.02 -0.04 1.67 1.68 3gjwA1 ARG 154 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.16 3gjwA1 ARG 154 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.16 3gjwA1 LYS 155 H 0.06 0.61 -0.08 -0.55 8.42 8.45 3gjwA1 LYS 155 HA 0.07 -0.01 0.45 -0.75 4.32 4.07 3gjwA1 LYS 155 HB2 0.05 0.19 0.24 -0.04 1.87 2.31 3gjwA1 LYS 155 HB3 0.06 -0.02 0.00 -0.04 1.79 1.79 3gjwA1 LYS 155 HG2 0.03 -0.06 0.05 -0.04 1.46 1.44 3gjwA1 LYS 155 HG3 0.02 0.02 0.09 -0.04 1.46 1.55 3gjwA1 LYS 155 HD2 0.00 -0.05 -0.09 -0.04 1.69 1.51 3gjwA1 LYS 155 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 3gjwA1 LYS 155 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 3gjwA1 LYS 155 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 3gjwA1 TYR 156 H 0.23 0.56 -0.10 -0.55 8.29 8.43 3gjwA1 TYR 156 HA 0.14 0.07 0.48 -0.75 4.56 4.49 3gjwA1 TYR 156 HB2 0.04 0.08 0.06 -0.04 3.06 3.20 3gjwA1 TYR 156 HB3 0.24 0.09 0.06 -0.04 2.98 3.33 3gjwA1 TYR 156 HD2 -0.06 -0.02 0.00 -0.04 7.15 7.02 3gjwA1 TYR 156 HE2 -0.20 0.18 -0.10 -0.04 6.85 6.70 3gjwA1 VAL 157 H 0.28 0.46 -0.28 -0.55 8.24 8.15 3gjwA1 VAL 157 HA -0.07 -0.07 0.32 -0.75 4.13 3.56 3gjwA1 VAL 157 HB 0.05 0.13 0.13 -0.04 2.12 2.40 3gjwA1 VAL 157 HG13 -0.21 -0.03 -0.21 -0.04 0.97 0.47 3gjwA1 VAL 157 HG23 0.21 0.05 -0.03 -0.04 0.95 1.14 3gjwA1 LYS 158 H 0.08 0.54 -0.07 -0.55 8.42 8.42 3gjwA1 LYS 158 HA 0.04 0.05 0.59 -0.75 4.32 4.25 3gjwA1 LYS 158 HB2 0.02 -0.01 0.14 -0.04 1.87 1.99 3gjwA1 LYS 158 HB3 0.05 0.01 0.18 -0.04 1.79 1.99 3gjwA1 LYS 158 HG2 0.03 0.02 -0.13 -0.04 1.46 1.33 3gjwA1 LYS 158 HG3 0.03 -0.02 0.10 -0.04 1.46 1.53 3gjwA1 LYS 158 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 3gjwA1 LYS 158 HD3 0.02 -0.00 0.00 -0.04 1.68 1.66 3gjwA1 LYS 158 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.93 3gjwA1 LYS 158 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 3gjwA1 ASN 159 H 0.11 0.76 0.01 -0.55 8.53 8.86 3gjwA1 ASN 159 HA 0.06 -0.02 0.49 -0.75 4.76 4.53 3gjwA1 ASN 159 HB2 0.16 0.17 0.21 -0.04 2.88 3.38 3gjwA1 ASN 159 HB3 0.10 -0.08 -0.25 -0.04 2.79 2.52 3gjwA1 ASN 159 HD21 0.05 -0.15 0.00 -0.04 7.03 6.89 3gjwA1 ASN 159 HD22 0.07 0.29 -0.03 -0.04 7.74 8.03 3gjwA1 THR 160 H 0.16 0.51 -0.11 -0.55 8.28 8.29 3gjwA1 THR 160 HA 0.11 0.04 0.57 -0.75 4.39 4.36 3gjwA1 THR 160 HB 0.10 -0.28 0.34 -0.04 4.32 4.43 3gjwA1 THR 160 HG23 0.39 0.10 0.14 -0.04 1.22 1.80 3gjwA1 HIS 161 H 0.06 0.44 -0.98 -0.55 8.41 7.39 3gjwA1 HIS 161 HA -0.13 -0.07 0.84 -0.75 4.63 4.53 3gjwA1 HIS 161 HB2 -0.20 -0.05 -0.05 -0.04 3.26 2.92 3gjwA1 HIS 161 HB3 -0.12 0.18 0.22 -0.04 3.20 3.43 3gjwA1 HIS 161 HD2 -0.15 -0.03 0.05 -0.04 6.97 6.79 3gjwA1 HIS 161 HE1 -0.96 0.01 -0.04 -0.04 7.75 6.71 3gjwA1 ALA 162 H -0.23 0.01 0.04 -0.55 8.40 7.67 3gjwA1 ALA 162 HA -0.20 0.39 1.06 -0.75 4.34 4.83 3gjwA1 ALA 162 HB3 -0.02 -0.03 0.10 -0.04 1.41 1.41 3gjwA1 THR 163 H -0.06 0.19 0.15 -0.55 8.28 8.01 3gjwA1 THR 163 HA -0.14 0.25 1.06 -0.75 4.39 4.80 3gjwA1 THR 163 HB -0.06 0.04 0.23 -0.04 4.32 4.49 3gjwA1 THR 163 HG23 -0.08 0.03 -0.04 -0.04 1.22 1.09 3gjwA1 THR 164 H 0.06 0.09 -0.09 -0.55 8.28 7.79 3gjwA1 THR 164 HA -0.10 0.28 0.87 -0.75 4.39 4.69 3gjwA1 THR 164 HB -0.17 0.03 -0.03 -0.04 4.32 4.12 3gjwA1 THR 164 HG23 -0.12 0.03 0.07 -0.04 1.22 1.15 3gjwA1 HIS 165 H 0.06 0.04 -0.17 -0.55 8.41 7.80 3gjwA1 HIS 165 HA 0.01 0.20 0.52 -0.75 4.63 4.61 3gjwA1 HIS 165 HB2 -0.00 -0.01 -0.04 -0.04 3.26 3.17 3gjwA1 HIS 165 HB3 0.07 0.05 0.11 -0.04 3.20 3.39 3gjwA1 HIS 165 HD2 0.15 0.03 -0.05 -0.04 6.97 7.05 3gjwA1 HIS 165 HE1 -0.03 0.02 -0.12 -0.04 7.75 7.57 3gjwA1 ASN 166 H -0.07 0.04 -0.34 -0.55 8.53 7.61 3gjwA1 ASN 166 HA -0.29 0.25 0.70 -0.75 4.76 4.68 3gjwA1 ASN 166 HB2 -0.16 -0.26 0.45 -0.04 2.88 2.87 3gjwA1 ASN 166 HB3 -0.10 0.01 0.27 -0.04 2.79 2.94 3gjwA1 ASN 166 HD21 -0.13 -0.02 -0.04 -0.04 7.03 6.80 3gjwA1 ASN 166 HD22 -0.11 -0.09 0.00 -0.04 7.74 7.50 3gjwA1 ALA 167 H -0.01 0.58 -0.14 -0.55 8.40 8.29 3gjwA1 ALA 167 HA 0.09 0.12 0.62 -0.75 4.34 4.42 3gjwA1 ALA 167 HB3 0.21 0.01 0.01 -0.04 1.41 1.60 3gjwA1 TYR 168 H -0.15 0.17 -0.27 -0.55 8.29 7.49 3gjwA1 TYR 168 HA -0.02 0.16 0.46 -0.75 4.56 4.40 3gjwA1 TYR 168 HB2 -0.45 0.01 -0.23 -0.04 3.06 2.35 3gjwA1 TYR 168 HB3 -0.15 0.08 -0.18 -0.04 2.98 2.69 3gjwA1 TYR 168 HD2 -0.08 0.03 -0.46 -0.04 7.15 6.59 3gjwA1 TYR 168 HE2 -0.26 -0.00 -0.16 -0.04 6.85 6.39 3gjwA1 ASP 169 H 0.04 0.52 0.27 -0.55 8.40 8.68 3gjwA1 ASP 169 HA 0.10 0.19 0.85 -0.75 4.63 5.01 3gjwA1 ASP 169 HB2 -0.00 0.00 0.08 -0.04 2.71 2.75 3gjwA1 ASP 169 HB3 -0.01 0.03 0.03 -0.04 2.70 2.70 3gjwA1 LEU 170 H -0.15 0.22 0.13 -0.55 8.37 8.03 3gjwA1 LEU 170 HA -0.36 0.27 1.00 -0.75 4.35 4.51 3gjwA1 LEU 170 HB2 -0.65 0.00 0.01 -0.04 1.64 0.97 3gjwA1 LEU 170 HB3 -0.35 -0.01 -0.12 -0.04 1.64 1.13 3gjwA1 LEU 170 HG -0.63 -0.01 -0.17 -0.04 1.64 0.79 3gjwA1 LEU 170 HD13 -0.95 0.02 -0.22 -0.04 0.93 -0.26 3gjwA1 LEU 170 HD23 -0.56 -0.00 -0.15 -0.04 0.89 0.13 3gjwA1 GLU 171 H -0.19 0.63 0.28 -0.55 8.60 8.78 3gjwA1 GLU 171 HA -0.08 0.15 0.97 -0.75 4.29 4.58 3gjwA1 GLU 171 HB2 -0.05 0.02 -0.14 -0.04 2.09 1.88 3gjwA1 GLU 171 HB3 -0.06 0.02 0.07 -0.04 1.99 1.98 3gjwA1 GLU 171 HG2 -0.03 0.02 -0.41 -0.04 2.34 1.88 3gjwA1 GLU 171 HG3 -0.03 0.02 -0.04 -0.04 2.34 2.25 3gjwA1 VAL 172 H -0.05 0.19 0.12 -0.55 8.24 7.95 3gjwA1 VAL 172 HA -0.04 0.13 0.73 -0.75 4.13 4.20 3gjwA1 VAL 172 HB -0.03 0.00 0.13 -0.04 2.12 2.18 3gjwA1 VAL 172 HG13 -0.03 0.01 -0.23 -0.04 0.97 0.68 3gjwA1 VAL 172 HG23 -0.02 0.01 -0.09 -0.04 0.95 0.81 3gjwA1 ILE 173 H -0.02 0.46 0.36 -0.55 8.25 8.51 3gjwA1 ILE 173 HA -0.02 0.12 0.68 -0.75 4.18 4.20 3gjwA1 ILE 173 HB 0.01 0.01 0.03 -0.04 1.89 1.90 3gjwA1 ILE 173 HG12 -0.00 -0.01 -0.07 -0.04 1.49 1.37 3gjwA1 ILE 173 HG13 -0.01 0.05 -0.09 -0.04 1.21 1.11 3gjwA1 ILE 173 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.76 3gjwA1 ILE 173 HD13 0.02 -0.00 -0.15 -0.04 0.88 0.71 3gjwA1 ASP 174 H -0.04 0.36 0.26 -0.55 8.40 8.43 3gjwA1 ASP 174 HA -0.20 0.14 0.68 -0.75 4.63 4.50 3gjwA1 ASP 174 HB2 -0.13 -0.03 -0.02 -0.04 2.71 2.48 3gjwA1 ASP 174 HB3 -0.72 0.00 -0.05 -0.04 2.70 1.89 3gjwA1 ILE 175 H -0.34 0.25 0.19 -0.55 8.25 7.81 3gjwA1 ILE 175 HA -0.07 0.22 0.99 -0.75 4.18 4.57 3gjwA1 ILE 175 HB -0.07 0.02 -0.05 -0.04 1.89 1.75 3gjwA1 ILE 175 HG12 -0.12 -0.02 -0.09 -0.04 1.49 1.21 3gjwA1 ILE 175 HG13 -0.03 -0.08 -0.19 -0.04 1.21 0.86 3gjwA1 ILE 175 HG23 -0.11 -0.06 0.10 -0.04 0.93 0.82 3gjwA1 ILE 175 HD13 0.11 0.03 -0.00 -0.04 0.88 0.98 3gjwA1 PHE 176 H 0.23 0.78 0.39 -0.55 8.34 9.19 3gjwA1 PHE 176 HA 0.08 0.19 1.15 -0.75 4.62 5.29 3gjwA1 PHE 176 HB2 0.07 -0.04 0.04 -0.04 3.15 3.18 3gjwA1 PHE 176 HB3 0.07 0.08 -0.02 -0.04 3.06 3.14 3gjwA1 PHE 176 HD2 0.04 0.10 -0.24 -0.04 7.28 7.14 3gjwA1 PHE 176 HE2 0.01 -0.08 -0.37 -0.04 7.38 6.90 3gjwA1 PHE 176 HZ 0.01 0.07 -0.15 -0.04 7.32 7.20 3gjwA1 LYS 177 H 0.21 0.40 0.19 -0.55 8.42 8.67 3gjwA1 LYS 177 HA 0.05 0.25 0.84 -0.75 4.32 4.71 3gjwA1 LYS 177 HB2 0.17 -0.07 0.03 -0.04 1.87 1.95 3gjwA1 LYS 177 HB3 0.10 -0.08 0.09 -0.04 1.79 1.87 3gjwA1 LYS 177 HG2 -0.00 -0.08 -0.05 -0.04 1.46 1.29 3gjwA1 LYS 177 HG3 -0.01 -0.03 -0.26 -0.04 1.46 1.12 3gjwA1 LYS 177 HD2 -0.26 0.17 0.32 -0.04 1.69 1.88 3gjwA1 LYS 177 HD3 -0.41 -0.11 0.08 -0.04 1.68 1.20 3gjwA1 LYS 177 HE2 -0.08 -0.14 -0.22 -0.04 2.99 2.51 3gjwA1 LYS 177 HE3 -0.17 0.54 -0.06 -0.04 2.99 3.27 3gjwA1 ILE 178 H -0.13 0.73 0.16 -0.55 8.25 8.45 3gjwA1 ILE 178 HA 0.02 0.37 1.16 -0.75 4.18 4.98 3gjwA1 ILE 178 HB 0.00 0.01 -0.22 -0.04 1.89 1.64 3gjwA1 ILE 178 HG12 0.02 -0.07 -0.60 -0.04 1.49 0.81 3gjwA1 ILE 178 HG13 -0.05 0.13 -0.54 -0.04 1.21 0.72 3gjwA1 ILE 178 HG23 0.07 -0.02 -0.38 -0.04 0.93 0.57 3gjwA1 ILE 178 HD13 0.07 -0.00 -0.30 -0.04 0.88 0.61 3gjwA1 GLU 179 H -0.01 0.43 0.09 -0.55 8.60 8.56 3gjwA1 GLU 179 HA -0.05 0.22 0.83 -0.75 4.29 4.54 3gjwA1 GLU 179 HB2 -0.01 -0.07 0.08 -0.04 2.09 2.05 3gjwA1 GLU 179 HB3 -0.04 0.05 0.06 -0.04 1.99 2.03 3gjwA1 GLU 179 HG2 -0.03 0.01 -0.53 -0.04 2.34 1.75 3gjwA1 GLU 179 HG3 0.00 0.06 0.01 -0.04 2.34 2.38 3gjwA1 ARG 180 H -0.03 0.19 0.11 -0.55 8.46 8.18 3gjwA1 ARG 180 HA -0.03 0.11 0.70 -0.75 4.34 4.37 3gjwA1 ARG 180 HB2 -0.02 -0.11 0.16 -0.04 1.90 1.88 3gjwA1 ARG 180 HB3 -0.02 0.17 0.03 -0.04 1.80 1.94 3gjwA1 ARG 180 HG2 -0.02 0.07 0.03 -0.04 1.67 1.71 3gjwA1 ARG 180 HG3 -0.02 -0.15 0.02 -0.04 1.67 1.48 3gjwA1 ARG 180 HD2 -0.02 0.40 0.00 -0.04 3.22 3.56 3gjwA1 ARG 180 HD3 -0.02 -0.06 0.12 -0.04 3.22 3.23 3gjwA1 GLU 181 H -0.03 1.16 0.50 -0.55 8.60 9.69 3gjwA1 GLU 181 HA -0.01 -0.08 0.43 -0.75 4.29 3.87 3gjwA1 GLU 181 HB2 -0.03 0.15 0.21 -0.04 2.09 2.38 3gjwA1 GLU 181 HB3 -0.01 0.03 0.22 -0.04 1.99 2.18 3gjwA1 GLU 181 HG2 -0.00 -0.08 0.01 -0.04 2.34 2.23 3gjwA1 GLU 181 HG3 -0.01 -0.04 0.02 -0.04 2.34 2.27 3gjwA1 GLY 182 H 0.00 0.12 0.16 -0.55 8.43 8.17 3gjwA1 GLY 182 HA2 0.01 -0.06 0.41 -0.51 4.01 3.86 3gjwA1 GLY 182 HA3 0.01 0.20 0.60 -0.51 4.01 4.31 3gjwA1 GLU 183 H 0.00 0.42 -0.71 -0.55 8.60 7.76 3gjwA1 GLU 183 HA 0.03 -0.02 0.39 -0.75 4.29 3.94 3gjwA1 GLU 183 HB2 -0.01 0.09 0.03 -0.04 2.09 2.17 3gjwA1 GLU 183 HB3 -0.02 -0.00 0.25 -0.04 1.99 2.17 3gjwA1 GLU 183 HG2 -0.01 -0.01 0.11 -0.04 2.34 2.38 3gjwA1 GLU 183 HG3 -0.00 0.07 0.07 -0.04 2.34 2.44 3gjwA1 CYS 184 H 0.05 0.49 0.61 -0.55 8.50 9.10 3gjwA1 CYS 184 HA 0.07 0.17 0.71 -0.75 4.58 4.78 3gjwA1 CYS 184 HB2 0.03 -0.00 -0.03 -0.04 2.97 2.93 3gjwA1 CYS 184 HB3 0.02 0.12 -0.09 -0.04 2.97 2.98 3gjwA1 GLN 185 H 0.04 0.37 0.29 -0.55 8.47 8.63 3gjwA1 GLN 185 HA 0.04 0.11 0.56 -0.75 4.36 4.31 3gjwA1 GLN 185 HB2 0.03 0.06 0.07 -0.04 2.15 2.27 3gjwA1 GLN 185 HB3 0.02 0.03 0.16 -0.04 2.02 2.18 3gjwA1 GLN 185 HG2 0.02 -0.05 0.18 -0.04 2.40 2.51 3gjwA1 GLN 185 HG3 0.02 0.03 0.09 -0.04 2.39 2.49 3gjwA1 GLN 185 HE21 0.01 0.00 0.01 -0.04 6.97 6.95 3gjwA1 GLN 185 HE22 0.01 0.01 0.04 -0.04 7.69 7.71 3gjwA1 ARG 186 H 0.08 -0.06 -0.13 -0.55 8.46 7.81 3gjwA1 ARG 186 HA 0.09 0.16 0.69 -0.75 4.34 4.52 3gjwA1 ARG 186 HB2 0.07 0.01 0.05 -0.04 1.90 1.99 3gjwA1 ARG 186 HB3 0.09 -0.03 0.08 -0.04 1.80 1.90 3gjwA1 ARG 186 HG2 0.14 0.01 -0.10 -0.04 1.67 1.68 3gjwA1 ARG 186 HG3 0.10 -0.01 0.04 -0.04 1.67 1.75 3gjwA1 ARG 186 HD2 0.05 -0.04 -0.07 -0.04 3.22 3.12 3gjwA1 ARG 186 HD3 0.05 0.02 -0.05 -0.04 3.22 3.20 3gjwA1 TYR 187 H 0.21 -0.07 -0.19 -0.55 8.29 7.69 3gjwA1 TYR 187 HA 0.18 0.43 0.58 -0.75 4.56 5.00 3gjwA1 TYR 187 HB2 0.01 0.12 -0.13 -0.04 3.06 3.02 3gjwA1 TYR 187 HB3 0.02 -0.04 -0.04 -0.04 2.98 2.88 3gjwA1 TYR 187 HD2 -0.02 0.05 -0.38 -0.04 7.15 6.76 3gjwA1 TYR 187 HE2 -0.04 0.01 -0.17 -0.04 6.85 6.60 3gjwA1 LYS 188 H 0.13 0.51 -0.03 -0.55 8.42 8.48 3gjwA1 LYS 188 HA -0.02 0.00 0.33 -0.75 4.32 3.87 3gjwA1 LYS 188 HB2 0.05 0.01 0.10 -0.04 1.87 1.99 3gjwA1 LYS 188 HB3 0.03 0.01 0.15 -0.04 1.79 1.94 3gjwA1 LYS 188 HG2 -0.04 0.02 -0.54 -0.04 1.46 0.86 3gjwA1 LYS 188 HG3 -0.01 -0.04 -0.07 -0.04 1.46 1.30 3gjwA1 LYS 188 HD2 -0.00 -0.04 -0.04 -0.04 1.69 1.57 3gjwA1 LYS 188 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 3gjwA1 LYS 188 HE2 -0.03 -0.02 -0.07 -0.04 2.99 2.83 3gjwA1 LYS 188 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 3gjwA1 PRO 189 HA -0.16 0.03 0.41 -0.51 4.44 4.21 3gjwA1 PRO 189 HB2 -0.46 0.07 -0.03 -0.04 2.28 1.81 3gjwA1 PRO 189 HB3 -0.24 -0.02 0.06 -0.04 2.02 1.78 3gjwA1 PRO 189 HG2 -0.07 0.09 0.04 -0.04 2.03 2.05 3gjwA1 PRO 189 HG3 -0.08 -0.03 0.04 -0.04 2.03 1.92 3gjwA1 PRO 189 HD2 0.03 0.25 -0.72 -0.04 3.68 3.20 3gjwA1 PRO 189 HD3 -0.01 0.08 -0.12 -0.04 3.65 3.56 3gjwA1 PHE 190 H -0.09 0.36 -0.39 -0.55 8.34 7.67 3gjwA1 PHE 190 HA -0.18 0.03 0.40 -0.75 4.62 4.12 3gjwA1 PHE 190 HB2 -0.40 0.27 0.13 -0.04 3.15 3.11 3gjwA1 PHE 190 HB3 -0.25 -0.05 0.10 -0.04 3.06 2.82 3gjwA1 PHE 190 HD2 -0.09 0.15 0.03 -0.04 7.28 7.32 3gjwA1 PHE 190 HE2 -0.01 -0.02 -0.04 -0.04 7.38 7.27 3gjwA1 PHE 190 HZ 0.00 -0.06 -0.05 -0.04 7.32 7.18 3gjwA1 LYS 191 H -0.27 0.32 -0.47 -0.55 8.42 7.44 3gjwA1 LYS 191 HA -0.28 0.02 0.36 -0.75 4.32 3.68 3gjwA1 LYS 191 HB2 -0.17 -0.08 0.14 -0.04 1.87 1.72 3gjwA1 LYS 191 HB3 -0.07 -0.01 -0.02 -0.04 1.79 1.66 3gjwA1 LYS 191 HG2 0.04 -0.03 0.04 -0.04 1.46 1.47 3gjwA1 LYS 191 HG3 0.19 -0.01 -0.04 -0.04 1.46 1.57 3gjwA1 LYS 191 HD2 0.22 -0.02 -0.04 -0.04 1.69 1.80 3gjwA1 LYS 191 HD3 0.05 -0.01 -0.01 -0.04 1.68 1.67 3gjwA1 LYS 191 HE2 0.07 -0.04 -0.02 -0.04 2.99 2.96 3gjwA1 LYS 191 HE3 0.06 0.00 -0.01 -0.04 2.99 2.99 3gjwA1 GLN 192 H -0.13 0.39 -0.63 -0.55 8.47 7.55 3gjwA1 GLN 192 HA -0.05 0.05 0.59 -0.75 4.36 4.19 3gjwA1 GLN 192 HB2 -0.11 0.20 0.11 -0.04 2.15 2.32 3gjwA1 GLN 192 HB3 -0.07 -0.10 0.18 -0.04 2.02 2.00 3gjwA1 GLN 192 HG2 -0.06 -0.02 -0.10 -0.04 2.40 2.18 3gjwA1 GLN 192 HG3 -0.09 0.08 0.02 -0.04 2.39 2.35 3gjwA1 GLN 192 HE21 -0.04 -0.05 -0.01 -0.04 6.97 6.83 3gjwA1 GLN 192 HE22 -0.04 0.00 -0.03 -0.04 7.69 7.57 3gjwA1 LEU 193 H -0.06 0.31 -0.91 -0.55 8.37 7.15 3gjwA1 LEU 193 HA 0.02 0.02 0.87 -0.75 4.35 4.50 3gjwA1 LEU 193 HB2 -0.04 -0.06 -0.07 -0.04 1.64 1.43 3gjwA1 LEU 193 HB3 -0.02 0.19 0.17 -0.04 1.64 1.94 3gjwA1 LEU 193 HG -0.03 0.02 -0.23 -0.04 1.64 1.35 3gjwA1 LEU 193 HD13 0.10 -0.03 -0.00 -0.04 0.93 0.96 3gjwA1 LEU 193 HD23 -0.16 -0.01 -0.07 -0.04 0.89 0.61 3gjwA1 HIS 194 H 0.22 0.09 0.00 -0.55 8.41 8.17 3gjwA1 HIS 194 HA -0.02 0.06 0.30 -0.75 4.63 4.22 3gjwA1 HIS 194 HB2 -0.01 -0.05 0.13 -0.04 3.26 3.30 3gjwA1 HIS 194 HB3 -0.01 0.04 0.10 -0.04 3.20 3.28 3gjwA1 HIS 194 HD2 0.01 -0.02 -0.06 -0.04 6.97 6.86 3gjwA1 HIS 194 HE1 0.06 -0.08 -0.19 -0.04 7.75 7.49 3gjwA1 ASN 195 H -0.06 0.10 0.15 -0.55 8.53 8.17 3gjwA1 ASN 195 HA -0.15 0.02 0.32 -0.75 4.76 4.19 3gjwA1 ASN 195 HB2 -0.74 -0.07 -0.17 -0.04 2.88 1.87 3gjwA1 ASN 195 HB3 -0.49 -0.02 0.11 -0.04 2.79 2.35 3gjwA1 ASN 195 HD21 -0.01 -0.16 -0.05 -0.04 7.03 6.78 3gjwA1 ASN 195 HD22 -0.11 1.44 0.10 -0.04 7.74 9.13 3gjwA1 ARG 196 H -0.06 0.04 -0.02 -0.55 8.46 7.86 3gjwA1 ARG 196 HA -0.07 0.32 0.83 -0.75 4.34 4.67 3gjwA1 ARG 196 HB2 -0.01 -0.05 0.03 -0.04 1.90 1.82 3gjwA1 ARG 196 HB3 0.00 -0.07 -0.11 -0.04 1.80 1.58 3gjwA1 ARG 196 HG2 0.11 -0.05 -0.15 -0.04 1.67 1.54 3gjwA1 ARG 196 HG3 -0.02 0.17 -0.07 -0.04 1.67 1.71 3gjwA1 ARG 196 HD2 -0.01 0.01 0.00 -0.04 3.22 3.18 3gjwA1 ARG 196 HD3 -0.00 0.06 -0.10 -0.04 3.22 3.13 3gjwA1 ARG 197 H -0.13 0.59 0.40 -0.55 8.46 8.76 3gjwA1 ARG 197 HA -0.12 0.14 1.12 -0.75 4.34 4.72 3gjwA1 ARG 197 HB2 -0.26 0.01 0.04 -0.04 1.90 1.64 3gjwA1 ARG 197 HB3 -0.23 0.07 -0.08 -0.04 1.80 1.52 3gjwA1 ARG 197 HG2 -0.13 -0.03 -0.06 -0.04 1.67 1.41 3gjwA1 ARG 197 HG3 -0.14 -0.01 -0.51 -0.04 1.67 0.96 3gjwA1 ARG 197 HD2 -0.41 -0.00 -0.09 -0.04 3.22 2.68 3gjwA1 ARG 197 HD3 -0.20 -0.01 -0.07 -0.04 3.22 2.89 3gjwA1 LEU 198 H -0.14 0.83 0.34 -0.55 8.37 8.85 3gjwA1 LEU 198 HA -0.13 0.15 0.70 -0.75 4.35 4.32 3gjwA1 LEU 198 HB2 -0.11 -0.01 -0.01 -0.04 1.64 1.47 3gjwA1 LEU 198 HB3 -0.16 -0.04 0.17 -0.04 1.64 1.57 3gjwA1 LEU 198 HG -0.10 -0.00 -0.16 -0.04 1.64 1.34 3gjwA1 LEU 198 HD13 -0.00 0.02 -0.23 -0.04 0.93 0.68 3gjwA1 LEU 198 HD23 -0.06 -0.02 -0.10 -0.04 0.89 0.67 3gjwA1 LEU 199 H -0.15 0.67 0.36 -0.55 8.37 8.70 3gjwA1 LEU 199 HA -0.02 0.18 1.00 -0.75 4.35 4.76 3gjwA1 LEU 199 HB2 -0.19 0.03 -0.03 -0.04 1.64 1.41 3gjwA1 LEU 199 HB3 0.19 0.02 0.03 -0.04 1.64 1.83 3gjwA1 LEU 199 HG -0.24 -0.07 -0.73 -0.04 1.64 0.56 3gjwA1 LEU 199 HD13 -0.42 -0.01 -0.16 -0.04 0.93 0.29 3gjwA1 LEU 199 HD23 -0.14 0.02 -0.15 -0.04 0.89 0.58 3gjwA1 TRP 200 H 0.32 0.65 0.36 -0.55 7.97 8.74 3gjwA1 TRP 200 HA 0.15 0.30 0.77 -0.75 4.62 5.08 3gjwA1 TRP 200 HB2 0.06 -0.03 0.04 -0.04 3.23 3.26 3gjwA1 TRP 200 HB3 0.03 -0.06 -0.04 -0.04 3.23 3.12 3gjwA1 TRP 200 HD1 -0.12 -0.04 -0.46 -0.04 7.22 6.55 3gjwA1 TRP 200 HE1 -1.36 0.11 -0.20 -0.04 10.20 8.70 3gjwA1 TRP 200 HE3 0.02 0.07 -0.18 -0.04 7.59 7.46 3gjwA1 TRP 200 HZ2 -0.53 -0.00 -0.31 -0.04 7.44 6.55 3gjwA1 TRP 200 HZ3 -0.02 -0.02 -0.24 -0.04 7.13 6.81 3gjwA1 TRP 200 HH2 -0.11 0.03 -0.12 -0.04 7.19 6.95 3gjwA1 HIS 201 H 0.49 0.51 0.24 -0.55 8.41 9.10 3gjwA1 HIS 201 HA 0.08 0.11 0.64 -0.75 4.63 4.71 3gjwA1 HIS 201 HB2 -0.06 0.05 -0.07 -0.04 3.26 3.14 3gjwA1 HIS 201 HB3 0.10 -0.11 0.10 -0.04 3.20 3.25 3gjwA1 HIS 201 HD2 -0.06 -0.12 -0.39 -0.04 6.97 6.35 3gjwA1 HIS 201 HE1 -0.21 -0.09 0.10 -0.04 7.75 7.50 3gjwA1 GLY 202 H -0.11 0.13 0.13 -0.55 8.43 8.03 3gjwA1 GLY 202 HA2 0.22 0.11 0.84 -0.51 4.01 4.67 3gjwA1 GLY 202 HA3 0.11 0.15 0.26 -0.51 4.01 4.03 3gjwA1 SER 203 H 0.27 0.43 0.19 -0.55 8.46 8.80 3gjwA1 SER 203 HA 0.12 0.12 0.48 -0.75 4.49 4.46 3gjwA1 SER 203 HB2 0.05 0.08 -0.35 -0.04 3.95 3.70 3gjwA1 SER 203 HB3 -0.27 -0.02 -0.15 -0.04 3.93 3.46 3gjwA1 ARG 204 H 0.12 0.09 0.18 -0.55 8.46 8.30 3gjwA1 ARG 204 HA 0.17 0.22 0.58 -0.75 4.34 4.56 3gjwA1 ARG 204 HB2 0.07 -0.16 0.03 -0.04 1.90 1.80 3gjwA1 ARG 204 HB3 0.07 0.13 0.11 -0.04 1.80 2.07 3gjwA1 ARG 204 HG2 0.13 0.02 0.21 -0.04 1.67 1.98 3gjwA1 ARG 204 HG3 0.03 -0.04 0.08 -0.04 1.67 1.70 3gjwA1 ARG 204 HD2 -0.11 0.05 -0.10 -0.04 3.22 3.02 3gjwA1 ARG 204 HD3 -0.28 0.01 0.01 -0.04 3.22 2.92 3gjwA1 THR 205 H 0.12 0.29 0.26 -0.55 8.28 8.40 3gjwA1 THR 205 HA 0.30 0.07 0.47 -0.75 4.39 4.48 3gjwA1 THR 205 HB 0.06 0.09 0.26 -0.04 4.32 4.68 3gjwA1 THR 205 HG23 0.04 0.01 -0.04 -0.04 1.22 1.18 3gjwA1 THR 206 H 0.08 0.09 -0.26 -0.55 8.28 7.65 3gjwA1 THR 206 HA 0.05 0.20 0.45 -0.75 4.39 4.33 3gjwA1 THR 206 HB 0.04 0.02 0.07 -0.04 4.32 4.41 3gjwA1 THR 206 HG23 0.04 0.04 -0.15 -0.04 1.22 1.11 3gjwA1 ASN 207 H 0.10 0.48 -0.54 -0.55 8.53 8.02 3gjwA1 ASN 207 HA -0.02 0.20 0.90 -0.75 4.76 5.08 3gjwA1 ASN 207 HB2 -0.13 0.13 -0.00 -0.04 2.88 2.83 3gjwA1 ASN 207 HB3 -0.09 -0.02 0.13 -0.04 2.79 2.77 3gjwA1 ASN 207 HD21 0.03 0.01 -0.10 -0.04 7.03 6.93 3gjwA1 ASN 207 HD22 0.01 0.18 -0.63 -0.04 7.74 7.26 3gjwA1 PHE 208 H 0.20 0.40 -0.09 -0.55 8.34 8.30 3gjwA1 PHE 208 HA -0.03 0.07 0.56 -0.75 4.62 4.46 3gjwA1 PHE 208 HB2 -0.06 0.16 0.11 -0.04 3.15 3.32 3gjwA1 PHE 208 HB3 -0.06 -0.01 -0.06 -0.04 3.06 2.89 3gjwA1 PHE 208 HD2 0.01 0.03 -0.06 -0.04 7.28 7.22 3gjwA1 PHE 208 HE2 0.08 0.13 -0.21 -0.04 7.38 7.35 3gjwA1 PHE 208 HZ 0.13 0.04 -0.25 -0.04 7.32 7.19 3gjwA1 ALA 209 H -0.07 0.23 -0.13 -0.55 8.40 7.89 3gjwA1 ALA 209 HA -0.27 0.07 0.35 -0.75 4.34 3.74 3gjwA1 ALA 209 HB3 -0.38 0.06 0.03 -0.04 1.41 1.08 3gjwA1 GLY 210 H -0.06 0.10 -0.47 -0.55 8.43 7.45 3gjwA1 GLY 210 HA2 -0.02 0.11 0.38 -0.51 4.01 3.98 3gjwA1 GLY 210 HA3 -0.03 0.05 0.22 -0.51 4.01 3.74 3gjwA1 ILE 211 H -0.11 0.44 0.00 -0.55 8.25 8.03 3gjwA1 ILE 211 HA -0.09 0.21 0.21 -0.75 4.18 3.76 3gjwA1 ILE 211 HB -0.29 0.03 0.08 -0.04 1.89 1.66 3gjwA1 ILE 211 HG12 -0.19 -0.05 -0.11 -0.04 1.49 1.10 3gjwA1 ILE 211 HG13 -0.17 0.02 -0.01 -0.04 1.21 1.01 3gjwA1 ILE 211 HG23 -0.12 -0.02 -0.29 -0.04 0.93 0.45 3gjwA1 ILE 211 HD13 -0.36 -0.01 -0.12 -0.04 0.88 0.35 3gjwA1 LEU 212 H -0.02 0.57 -0.29 -0.55 8.37 8.08 3gjwA1 LEU 212 HA 0.00 -0.02 0.45 -0.75 4.35 4.02 3gjwA1 LEU 212 HB2 -0.01 0.10 0.07 -0.04 1.64 1.76 3gjwA1 LEU 212 HB3 -0.01 -0.01 -0.08 -0.04 1.64 1.49 3gjwA1 LEU 212 HG 0.14 0.09 -0.03 -0.04 1.64 1.80 3gjwA1 LEU 212 HD13 -0.01 -0.03 -0.14 -0.04 0.93 0.72 3gjwA1 LEU 212 HD23 0.09 -0.03 -0.16 -0.04 0.89 0.74 3gjwA1 SER 213 H -0.02 0.31 -0.12 -0.55 8.46 8.08 3gjwA1 SER 213 HA -0.01 0.30 0.49 -0.75 4.49 4.51 3gjwA1 SER 213 HB2 0.01 -0.09 0.03 -0.04 3.95 3.87 3gjwA1 SER 213 HB3 0.03 0.05 0.18 -0.04 3.93 4.14 3gjwA1 GLN 214 H -0.02 0.63 -0.06 -0.55 8.47 8.48 3gjwA1 GLN 214 HA -0.01 0.18 0.95 -0.75 4.36 4.74 3gjwA1 GLN 214 HB2 -0.01 0.08 0.02 -0.04 2.15 2.20 3gjwA1 GLN 214 HB3 -0.00 -0.10 0.08 -0.04 2.02 1.96 3gjwA1 GLN 214 HG2 0.00 0.02 -0.11 -0.04 2.40 2.27 3gjwA1 GLN 214 HG3 0.00 -0.01 -0.14 -0.04 2.39 2.20 3gjwA1 GLN 214 HE21 0.02 -0.07 -0.02 -0.04 6.97 6.85 3gjwA1 GLN 214 HE22 0.02 0.04 -0.04 -0.04 7.69 7.67 3gjwA1 GLY 215 H -0.03 0.29 -0.30 -0.55 8.43 7.85 3gjwA1 GLY 215 HA2 -0.04 0.06 0.39 -0.51 4.01 3.92 3gjwA1 GLY 215 HA3 -0.02 0.03 0.52 -0.51 4.01 4.02 3gjwA1 LEU 216 H -0.06 0.05 0.11 -0.55 8.37 7.93 3gjwA1 LEU 216 HA -0.12 0.02 0.58 -0.75 4.35 4.08 3gjwA1 LEU 216 HB2 -0.10 -0.02 0.12 -0.04 1.64 1.59 3gjwA1 LEU 216 HB3 -0.22 0.06 0.03 -0.04 1.64 1.46 3gjwA1 LEU 216 HG -0.19 -0.04 -0.01 -0.04 1.64 1.36 3gjwA1 LEU 216 HD13 -0.24 -0.01 -0.05 -0.04 0.93 0.59 3gjwA1 LEU 216 HD23 -0.65 0.01 -0.03 -0.04 0.89 0.18 3gjwA1 ARG 217 H -0.05 0.08 0.12 -0.55 8.46 8.05 3gjwA1 ARG 217 HA -0.01 0.17 0.74 -0.75 4.34 4.49 3gjwA1 ARG 217 HB2 -0.00 -0.04 -0.02 -0.04 1.90 1.80 3gjwA1 ARG 217 HB3 0.01 0.00 0.04 -0.04 1.80 1.81 3gjwA1 ARG 217 HG2 0.00 -0.05 -0.04 -0.04 1.67 1.55 3gjwA1 ARG 217 HG3 -0.01 0.13 -0.27 -0.04 1.67 1.48 3gjwA1 ARG 217 HD2 0.00 -0.08 -0.07 -0.04 3.22 3.03 3gjwA1 ARG 217 HD3 -0.00 0.01 -0.09 -0.04 3.22 3.10 3gjwA1 ILE 218 H 0.01 0.18 0.09 -0.55 8.25 7.98 3gjwA1 ILE 218 HA 0.02 0.19 0.78 -0.75 4.18 4.43 3gjwA1 ILE 218 HB 0.01 -0.02 -0.03 -0.04 1.89 1.81 3gjwA1 ILE 218 HG12 0.00 0.02 -0.34 -0.04 1.49 1.12 3gjwA1 ILE 218 HG13 0.00 -0.09 -0.40 -0.04 1.21 0.69 3gjwA1 ILE 218 HG23 0.01 0.06 -0.24 -0.04 0.93 0.72 3gjwA1 ILE 218 HD13 0.03 -0.02 -0.22 -0.04 0.88 0.63 3gjwA1 ALA 219 H 0.02 0.09 0.05 -0.55 8.40 8.01 3gjwA1 ALA 219 HA -0.01 0.06 0.37 -0.75 4.34 4.00 3gjwA1 ALA 219 HB3 -0.03 -0.00 0.06 -0.04 1.41 1.40 3gjwA1 PRO 220 HA -0.03 0.16 0.50 -0.51 4.44 4.56 3gjwA1 PRO 220 HB2 -0.01 -0.10 0.05 -0.04 2.28 2.18 3gjwA1 PRO 220 HB3 0.02 0.07 0.12 -0.04 2.02 2.18 3gjwA1 PRO 220 HG2 -0.25 -0.10 0.01 -0.04 2.03 1.65 3gjwA1 PRO 220 HG3 0.09 0.06 0.05 -0.04 2.03 2.18 3gjwA1 PRO 220 HD2 -0.25 0.07 0.19 -0.04 3.68 3.65 3gjwA1 PRO 220 HD3 -0.00 0.18 0.18 -0.04 3.65 3.97 3gjwA1 PRO 221 HA -0.06 0.13 0.38 -0.51 4.44 4.38 3gjwA1 PRO 221 HB2 -0.02 0.03 -0.02 -0.04 2.28 2.23 3gjwA1 PRO 221 HB3 -0.03 0.04 0.10 -0.04 2.02 2.10 3gjwA1 PRO 221 HG2 -0.01 -0.03 0.09 -0.04 2.03 2.05 3gjwA1 PRO 221 HG3 -0.01 0.05 0.08 -0.04 2.03 2.12 3gjwA1 PRO 221 HD2 -0.01 0.05 0.23 -0.04 3.68 3.91 3gjwA1 PRO 221 HD3 -0.02 0.19 0.20 -0.04 3.65 3.98 3gjwA1 GLU 222 H -0.02 0.04 -0.21 -0.55 8.60 7.86 3gjwA1 GLU 222 HA -0.00 0.06 0.31 -0.75 4.29 3.91 3gjwA1 GLU 222 HB2 0.06 -0.02 -0.04 -0.04 2.09 2.06 3gjwA1 GLU 222 HB3 0.07 -0.01 -0.01 -0.04 1.99 2.00 3gjwA1 GLU 222 HG2 0.04 0.01 -0.00 -0.04 2.34 2.34 3gjwA1 GLU 222 HG3 0.02 -0.01 -0.02 -0.04 2.34 2.29 3gjwA1 ALA 223 H -0.22 0.21 -0.51 -0.55 8.40 7.34 3gjwA1 ALA 223 HA -0.39 -0.03 0.38 -0.75 4.34 3.55 3gjwA1 ALA 223 HB3 -0.53 0.02 0.01 -0.04 1.41 0.87 3gjwA1 PRO 224 HA 0.02 0.05 0.47 -0.51 4.44 4.46 3gjwA1 PRO 224 HB2 0.03 0.04 -0.00 -0.04 2.28 2.31 3gjwA1 PRO 224 HB3 0.02 -0.06 0.02 -0.04 2.02 1.96 3gjwA1 PRO 224 HG2 0.05 0.01 0.04 -0.04 2.03 2.09 3gjwA1 PRO 224 HG3 0.05 0.03 -0.06 -0.04 2.03 2.01 3gjwA1 PRO 224 HD2 0.05 0.06 0.21 -0.04 3.68 3.96 3gjwA1 PRO 224 HD3 0.11 0.15 0.29 -0.04 3.65 4.16 3gjwA1 VAL 225 H 0.04 0.09 0.17 -0.55 8.24 7.99 3gjwA1 VAL 225 HA 0.14 0.19 0.60 -0.75 4.13 4.31 3gjwA1 VAL 225 HB 0.02 0.01 0.12 -0.04 2.12 2.22 3gjwA1 VAL 225 HG13 0.13 -0.02 -0.10 -0.04 0.97 0.95 3gjwA1 VAL 225 HG23 -0.11 0.02 -0.01 -0.04 0.95 0.82 3gjwA1 THR 226 H 0.07 0.01 -0.17 -0.55 8.28 7.64 3gjwA1 THR 226 HA 0.08 0.10 0.49 -0.75 4.39 4.31 3gjwA1 THR 226 HB 0.01 0.01 0.01 -0.04 4.32 4.31 3gjwA1 THR 226 HG23 -0.00 -0.00 -0.03 -0.04 1.22 1.15 3gjwA1 GLY 227 H 0.02 0.17 0.06 -0.55 8.43 8.13 3gjwA1 GLY 227 HA2 -0.06 -0.03 0.31 -0.51 4.01 3.72 3gjwA1 GLY 227 HA3 -0.13 0.19 0.70 -0.51 4.01 4.26 3gjwA1 TYR 228 H 0.11 0.28 -0.47 -0.55 8.29 7.65 3gjwA1 TYR 228 HA -0.08 0.03 0.39 -0.75 4.56 4.15 3gjwA1 TYR 228 HB2 0.06 0.17 -0.02 -0.04 3.06 3.24 3gjwA1 TYR 228 HB3 0.13 -0.12 -0.27 -0.04 2.98 2.68 3gjwA1 TYR 228 HD2 -0.05 0.04 -0.18 -0.04 7.15 6.92 3gjwA1 TYR 228 HE2 -0.05 0.10 -0.05 -0.04 6.85 6.81 3gjwA1 MET 229 H 0.08 0.14 0.13 -0.55 8.47 8.27 3gjwA1 MET 229 HA -0.19 0.07 0.39 -0.75 4.52 4.03 3gjwA1 MET 229 HB2 0.23 -0.02 0.12 -0.04 2.15 2.44 3gjwA1 MET 229 HB3 -0.64 -0.00 -0.10 -0.04 2.03 1.25 3gjwA1 MET 229 HG2 -0.00 0.08 0.03 -0.04 2.63 2.70 3gjwA1 MET 229 HG3 0.08 -0.00 -0.04 -0.04 2.56 2.56 3gjwA1 MET 229 HE3 -0.10 -0.02 -0.12 -0.04 2.10 1.82 3gjwA1 PHE 230 H 0.56 0.11 -0.11 -0.55 8.34 8.35 3gjwA1 PHE 230 HA 0.21 0.33 0.88 -0.75 4.62 5.28 3gjwA1 PHE 230 HB2 0.15 0.02 0.03 -0.04 3.15 3.31 3gjwA1 PHE 230 HB3 0.18 -0.02 0.05 -0.04 3.06 3.22 3gjwA1 PHE 230 HD2 0.16 0.00 -0.11 -0.04 7.28 7.30 3gjwA1 PHE 230 HE2 0.06 0.06 -0.16 -0.04 7.38 7.29 3gjwA1 PHE 230 HZ 0.04 -0.03 -0.34 -0.04 7.32 6.95 3gjwA1 GLY 231 H 0.27 0.22 -0.30 -0.55 8.43 8.07 3gjwA1 GLY 231 HA2 0.01 0.07 0.25 -0.51 4.01 3.83 3gjwA1 GLY 231 HA3 0.13 0.03 0.23 -0.51 4.01 3.89 3gjwA1 LYS 232 H -0.19 0.13 0.05 -0.55 8.42 7.86 3gjwA1 LYS 232 HA -0.63 0.01 0.48 -0.75 4.32 3.43 3gjwA1 LYS 232 HB2 -0.13 0.00 0.13 -0.04 1.87 1.83 3gjwA1 LYS 232 HB3 -0.16 0.01 0.01 -0.04 1.79 1.61 3gjwA1 LYS 232 HG2 -0.57 -0.00 -0.05 -0.04 1.46 0.80 3gjwA1 LYS 232 HG3 -0.52 -0.11 -0.02 -0.04 1.46 0.77 3gjwA1 LYS 232 HD2 -0.14 -0.07 -0.10 -0.04 1.69 1.34 3gjwA1 LYS 232 HD3 -0.14 0.13 -0.29 -0.04 1.68 1.34 3gjwA1 LYS 232 HE2 -0.08 -0.01 -0.26 -0.04 2.99 2.59 3gjwA1 LYS 232 HE3 -0.11 -0.15 -0.18 -0.04 2.99 2.50 3gjwA1 GLY 233 H 0.21 0.22 0.24 -0.55 8.43 8.55 3gjwA1 GLY 233 HA2 -0.02 0.08 0.52 -0.51 4.01 4.09 3gjwA1 GLY 233 HA3 -0.30 0.07 0.23 -0.51 4.01 3.50 3gjwA1 ILE 234 H -0.19 0.66 0.28 -0.55 8.25 8.45 3gjwA1 ILE 234 HA 0.05 0.15 0.90 -0.75 4.18 4.53 3gjwA1 ILE 234 HB 0.12 -0.08 0.09 -0.04 1.89 1.98 3gjwA1 ILE 234 HG12 -0.01 0.12 -0.39 -0.04 1.49 1.17 3gjwA1 ILE 234 HG13 -0.03 0.02 -0.16 -0.04 1.21 1.00 3gjwA1 ILE 234 HG23 -0.24 0.02 -0.08 -0.04 0.93 0.59 3gjwA1 ILE 234 HD13 0.00 -0.02 -0.17 -0.04 0.88 0.65 3gjwA1 TYR 235 H 0.22 0.18 0.16 -0.55 8.29 8.30 3gjwA1 TYR 235 HA 0.06 0.23 0.91 -0.75 4.56 5.01 3gjwA1 TYR 235 HB2 -0.08 0.01 0.13 -0.04 3.06 3.08 3gjwA1 TYR 235 HB3 -0.02 -0.00 -0.02 -0.04 2.98 2.89 3gjwA1 TYR 235 HD2 0.10 0.04 -0.17 -0.04 7.15 7.08 3gjwA1 TYR 235 HE2 0.26 -0.06 -0.06 -0.04 6.85 6.95 3gjwA1 PHE 236 H 0.30 0.57 0.43 -0.55 8.34 9.09 3gjwA1 PHE 236 HA 0.22 0.30 1.04 -0.75 4.62 5.42 3gjwA1 PHE 236 HB2 0.17 0.01 0.08 -0.04 3.15 3.36 3gjwA1 PHE 236 HB3 0.16 -0.04 0.02 -0.04 3.06 3.16 3gjwA1 PHE 236 HD2 0.10 0.14 -0.26 -0.04 7.28 7.22 3gjwA1 PHE 236 HE2 0.01 -0.05 -0.20 -0.04 7.38 7.11 3gjwA1 PHE 236 HZ -0.06 -0.04 -0.15 -0.04 7.32 7.02 3gjwA1 ALA 237 H 0.42 0.54 0.32 -0.55 8.40 9.13 3gjwA1 ALA 237 HA 0.38 0.28 0.97 -0.75 4.34 5.22 3gjwA1 ALA 237 HB3 0.20 -0.02 0.05 -0.04 1.41 1.59 3gjwA1 ASP 238 H 0.41 0.24 0.15 -0.55 8.40 8.65 3gjwA1 ASP 238 HA 0.38 0.20 0.87 -0.75 4.63 5.31 3gjwA1 ASP 238 HB2 0.26 0.10 0.23 -0.04 2.71 3.26 3gjwA1 ASP 238 HB3 0.31 0.01 0.04 -0.04 2.70 3.01 3gjwA1 MET 239 H 0.26 0.06 -0.17 -0.55 8.47 8.07 3gjwA1 MET 239 HA 0.17 0.28 0.86 -0.75 4.52 5.08 3gjwA1 MET 239 HB2 0.01 -0.10 0.14 -0.04 2.15 2.15 3gjwA1 MET 239 HB3 -0.09 0.04 0.09 -0.04 2.03 2.03 3gjwA1 MET 239 HG2 0.19 0.21 0.08 -0.04 2.63 3.07 3gjwA1 MET 239 HG3 0.23 -0.05 -0.24 -0.04 2.56 2.45 3gjwA1 MET 239 HE3 0.13 0.05 -0.02 -0.04 2.10 2.23 3gjwA1 VAL 240 H -0.36 0.34 0.05 -0.55 8.24 7.72 3gjwA1 VAL 240 HA -1.26 -0.02 0.29 -0.75 4.13 2.38 3gjwA1 VAL 240 HB -1.44 0.07 -0.00 -0.04 2.12 0.71 3gjwA1 VAL 240 HG13 -0.39 0.03 -0.17 -0.04 0.97 0.39 3gjwA1 VAL 240 HG23 -1.59 -0.02 -0.07 -0.04 0.95 -0.76 3gjwA1 SER 241 H -0.30 0.32 -0.30 -0.55 8.46 7.64 3gjwA1 SER 241 HA -0.13 0.07 0.33 -0.75 4.49 4.00 3gjwA1 SER 241 HB2 -0.38 0.06 0.11 -0.04 3.95 3.70 3gjwA1 SER 241 HB3 -0.41 -0.00 -0.07 -0.04 3.93 3.41 3gjwA1 LYS 242 H -0.57 0.23 -0.14 -0.55 8.42 7.39 3gjwA1 LYS 242 HA -0.29 0.08 0.45 -0.75 4.32 3.81 3gjwA1 LYS 242 HB2 -0.48 -0.06 0.08 -0.04 1.87 1.36 3gjwA1 LYS 242 HB3 -0.16 0.06 0.16 -0.04 1.79 1.80 3gjwA1 LYS 242 HG2 0.14 0.09 -0.06 -0.04 1.46 1.59 3gjwA1 LYS 242 HG3 0.15 0.02 -0.34 -0.04 1.46 1.25 3gjwA1 LYS 242 HD2 0.10 0.01 0.06 -0.04 1.69 1.82 3gjwA1 LYS 242 HD3 0.22 -0.08 -0.00 -0.04 1.68 1.78 3gjwA1 LYS 242 HE2 0.23 0.03 -0.07 -0.04 2.99 3.14 3gjwA1 LYS 242 HE3 0.36 0.02 -0.09 -0.04 2.99 3.25 3gjwA1 SER 243 H -0.14 0.26 -0.16 -0.55 8.46 7.87 3gjwA1 SER 243 HA 0.20 0.10 0.37 -0.75 4.49 4.40 3gjwA1 SER 243 HB2 -0.17 0.09 0.01 -0.04 3.95 3.83 3gjwA1 SER 243 HB3 0.06 -0.08 -0.10 -0.04 3.93 3.77 3gjwA1 ALA 244 H -0.17 0.71 -0.11 -0.55 8.40 8.29 3gjwA1 ALA 244 HA 0.03 -0.02 0.35 -0.75 4.34 3.95 3gjwA1 ALA 244 HB3 -0.00 0.03 -0.01 -0.04 1.41 1.39 3gjwA1 ASN 245 H -0.11 0.34 -0.66 -0.55 8.53 7.55 3gjwA1 ASN 245 HA -0.21 0.03 0.43 -0.75 4.76 4.26 3gjwA1 ASN 245 HB2 -0.42 0.26 0.08 -0.04 2.88 2.77 3gjwA1 ASN 245 HB3 -0.44 -0.05 0.09 -0.04 2.79 2.35 3gjwA1 ASN 245 HD21 0.03 -0.07 0.01 -0.04 7.03 6.95 3gjwA1 ASN 245 HD22 -0.08 -0.01 0.07 -0.04 7.74 7.68 3gjwA1 TYR 246 H -0.03 0.56 -0.40 -0.55 8.29 7.87 3gjwA1 TYR 246 HA -0.21 0.20 0.81 -0.75 4.56 4.60 3gjwA1 TYR 246 HB2 -0.05 0.06 -0.15 -0.04 3.06 2.88 3gjwA1 TYR 246 HB3 0.05 -0.04 0.03 -0.04 2.98 2.98 3gjwA1 TYR 246 HD2 0.01 0.01 0.03 -0.04 7.15 7.16 3gjwA1 TYR 246 HE2 -0.02 -0.02 -0.07 -0.04 6.85 6.70 3gjwA1 CYS 247 H -0.08 0.39 -0.26 -0.55 8.50 8.00 3gjwA1 CYS 247 HA 0.15 0.22 0.30 -0.75 4.58 4.50 3gjwA1 CYS 247 HB2 -0.14 0.09 -0.00 -0.04 2.97 2.87 3gjwA1 CYS 247 HB3 -0.01 -0.10 0.05 -0.04 2.97 2.87 3gjwA1 HIS 248 H -0.37 0.11 -0.37 -0.55 8.41 7.25 3gjwA1 HIS 248 HA -0.12 0.06 0.27 -0.75 4.63 4.08 3gjwA1 HIS 248 HB2 -0.04 0.00 -0.13 -0.04 3.26 3.05 3gjwA1 HIS 248 HB3 -0.08 -0.00 0.09 -0.04 3.20 3.17 3gjwA1 HIS 248 HD2 -0.05 -0.02 0.01 -0.04 6.97 6.86 3gjwA1 HIS 248 HE1 0.15 -0.03 0.05 -0.04 7.75 7.88 3gjwA1 THR 249 H -0.35 0.03 -0.11 -0.55 8.28 7.30 3gjwA1 THR 249 HA -0.15 0.27 0.78 -0.75 4.39 4.54 3gjwA1 THR 249 HB -0.34 0.02 0.09 -0.04 4.32 4.05 3gjwA1 THR 249 HG23 -0.45 0.01 -0.35 -0.04 1.22 0.39 3gjwA1 SER 250 H -0.05 0.54 -0.00 -0.55 8.46 8.40 3gjwA1 SER 250 HA -0.54 0.18 0.56 -0.75 4.49 3.94 3gjwA1 SER 250 HB2 -0.23 -0.15 0.17 -0.04 3.95 3.69 3gjwA1 SER 250 HB3 -0.19 0.21 -0.12 -0.04 3.93 3.79 3gjwA1 GLN 251 H -0.34 0.19 0.12 -0.55 8.47 7.89 3gjwA1 GLN 251 HA 0.09 0.13 0.45 -0.75 4.36 4.27 3gjwA1 GLN 251 HB2 -0.20 -0.01 0.13 -0.04 2.15 2.03 3gjwA1 GLN 251 HB3 -0.09 0.01 0.02 -0.04 2.02 1.92 3gjwA1 GLN 251 HG2 -0.01 0.01 0.02 -0.04 2.40 2.38 3gjwA1 GLN 251 HG3 0.02 0.03 0.07 -0.04 2.39 2.47 3gjwA1 GLN 251 HE21 0.19 -0.02 0.08 -0.04 6.97 7.18 3gjwA1 GLN 251 HE22 0.11 0.02 0.11 -0.04 7.69 7.89 3gjwA1 GLY 252 H -0.07 -0.04 -0.27 -0.55 8.43 7.50 3gjwA1 GLY 252 HA2 -0.01 0.14 0.59 -0.51 4.01 4.22 3gjwA1 GLY 252 HA3 -0.03 0.01 0.24 -0.51 4.01 3.72 3gjwA1 ASP 253 H -0.03 -0.04 -0.25 -0.55 8.40 7.53 3gjwA1 ASP 253 HA 0.01 0.22 0.84 -0.75 4.63 4.95 3gjwA1 ASP 253 HB2 -0.02 -0.02 -0.06 -0.04 2.71 2.57 3gjwA1 ASP 253 HB3 -0.03 0.01 0.26 -0.04 2.70 2.90 3gjwA1 PRO 254 HA 0.12 0.06 0.51 -0.51 4.44 4.61 3gjwA1 PRO 254 HB2 0.11 -0.05 0.16 -0.04 2.28 2.46 3gjwA1 PRO 254 HB3 0.18 0.08 0.15 -0.04 2.02 2.40 3gjwA1 PRO 254 HG2 0.06 -0.03 -0.04 -0.04 2.03 1.98 3gjwA1 PRO 254 HG3 0.07 0.10 -0.01 -0.04 2.03 2.14 3gjwA1 PRO 254 HD2 0.03 0.08 0.11 -0.04 3.68 3.86 3gjwA1 PRO 254 HD3 0.03 0.27 -0.62 -0.04 3.65 3.29 3gjwA1 ILE 255 H 0.01 0.13 -0.38 -0.55 8.25 7.47 3gjwA1 ILE 255 HA 0.13 0.35 1.29 -0.75 4.18 5.19 3gjwA1 ILE 255 HB 0.06 -0.03 -0.03 -0.04 1.89 1.84 3gjwA1 ILE 255 HG12 0.03 -0.02 -0.30 -0.04 1.49 1.16 3gjwA1 ILE 255 HG13 0.06 0.14 -0.01 -0.04 1.21 1.36 3gjwA1 ILE 255 HG23 0.03 -0.02 0.03 -0.04 0.93 0.93 3gjwA1 ILE 255 HD13 0.04 -0.03 -0.08 -0.04 0.88 0.77 3gjwA1 GLY 256 H 0.19 0.49 0.29 -0.55 8.43 8.85 3gjwA1 GLY 256 HA2 0.02 0.20 0.93 -0.51 4.01 4.65 3gjwA1 GLY 256 HA3 0.07 0.01 0.31 -0.51 4.01 3.89 3gjwA1 LEU 257 H 0.07 0.30 0.24 -0.55 8.37 8.44 3gjwA1 LEU 257 HA -0.04 0.39 1.09 -0.75 4.35 5.04 3gjwA1 LEU 257 HB2 -0.78 0.01 0.06 -0.04 1.64 0.88 3gjwA1 LEU 257 HB3 -0.86 0.01 -0.01 -0.04 1.64 0.73 3gjwA1 LEU 257 HG -0.15 -0.06 -0.41 -0.04 1.64 0.98 3gjwA1 LEU 257 HD13 -0.40 -0.01 -0.06 -0.04 0.93 0.43 3gjwA1 LEU 257 HD23 -0.12 0.02 -0.07 -0.04 0.89 0.67 3gjwA1 ILE 258 H 0.11 0.55 0.34 -0.55 8.25 8.70 3gjwA1 ILE 258 HA 0.33 0.19 0.90 -0.75 4.18 4.86 3gjwA1 ILE 258 HB 0.11 0.01 -0.20 -0.04 1.89 1.77 3gjwA1 ILE 258 HG12 0.59 -0.01 -0.19 -0.04 1.49 1.83 3gjwA1 ILE 258 HG13 0.42 0.04 -0.11 -0.04 1.21 1.52 3gjwA1 ILE 258 HG23 0.20 0.01 -0.10 -0.04 0.93 1.00 3gjwA1 ILE 258 HD13 -0.10 -0.01 -0.19 -0.04 0.88 0.54 3gjwA1 LEU 259 H 0.42 0.71 0.28 -0.55 8.37 9.22 3gjwA1 LEU 259 HA 0.30 0.24 1.09 -0.75 4.35 5.22 3gjwA1 LEU 259 HB2 0.35 0.10 0.18 -0.04 1.64 2.23 3gjwA1 LEU 259 HB3 0.25 -0.03 -0.07 -0.04 1.64 1.75 3gjwA1 LEU 259 HG 0.61 -0.02 -0.11 -0.04 1.64 2.08 3gjwA1 LEU 259 HD13 0.05 -0.00 -0.10 -0.04 0.93 0.84 3gjwA1 LEU 259 HD23 0.31 -0.00 -0.05 -0.04 0.89 1.10 3gjwA1 LEU 260 H 0.18 0.68 0.30 -0.55 8.37 8.98 3gjwA1 LEU 260 HA -0.06 0.39 0.91 -0.75 4.35 4.83 3gjwA1 LEU 260 HB2 0.09 -0.06 0.08 -0.04 1.64 1.70 3gjwA1 LEU 260 HB3 0.03 -0.01 -0.00 -0.04 1.64 1.61 3gjwA1 LEU 260 HG -0.96 -0.02 -0.27 -0.04 1.64 0.35 3gjwA1 LEU 260 HD13 -0.33 -0.01 -0.13 -0.04 0.93 0.42 3gjwA1 LEU 260 HD23 -0.90 0.03 -0.29 -0.04 0.89 -0.31 3gjwA1 GLY 261 H 0.06 0.70 0.27 -0.55 8.43 8.91 3gjwA1 GLY 261 HA2 -0.05 0.05 1.08 -0.51 4.01 4.58 3gjwA1 GLY 261 HA3 0.03 0.03 0.19 -0.51 4.01 3.75 3gjwA1 GLU 262 H -0.21 0.67 0.23 -0.55 8.60 8.75 3gjwA1 GLU 262 HA -0.16 0.23 0.76 -0.75 4.29 4.36 3gjwA1 GLU 262 HB2 -0.19 -0.02 0.10 -0.04 2.09 1.94 3gjwA1 GLU 262 HB3 -0.39 0.00 0.14 -0.04 1.99 1.70 3gjwA1 GLU 262 HG2 -0.01 0.04 -0.19 -0.04 2.34 2.13 3gjwA1 GLU 262 HG3 -0.07 -0.06 -0.14 -0.04 2.34 2.03 3gjwA1 VAL 263 H -0.21 0.62 0.35 -0.55 8.24 8.46 3gjwA1 VAL 263 HA -0.12 0.40 1.07 -0.75 4.13 4.72 3gjwA1 VAL 263 HB -0.76 -0.04 -0.19 -0.04 2.12 1.10 3gjwA1 VAL 263 HG13 -0.37 0.02 0.04 -0.04 0.97 0.62 3gjwA1 VAL 263 HG23 -0.22 0.01 -0.26 -0.04 0.95 0.44 3gjwA1 ALA 264 H 0.06 0.64 0.16 -0.55 8.40 8.72 3gjwA1 ALA 264 HA -0.03 0.08 0.58 -0.75 4.34 4.22 3gjwA1 ALA 264 HB3 -0.05 0.01 0.12 -0.04 1.41 1.45 3gjwA1 LEU 265 H -0.09 0.48 0.10 -0.55 8.37 8.31 3gjwA1 LEU 265 HA -0.01 0.03 0.31 -0.75 4.35 3.92 3gjwA1 LEU 265 HB2 -0.09 0.21 0.14 -0.04 1.64 1.86 3gjwA1 LEU 265 HB3 0.01 -0.10 -0.15 -0.04 1.64 1.36 3gjwA1 LEU 265 HG -0.14 0.03 -0.11 -0.04 1.64 1.38 3gjwA1 LEU 265 HD13 -0.20 -0.01 -0.05 -0.04 0.93 0.62 3gjwA1 LEU 265 HD23 0.05 -0.02 -0.16 -0.04 0.89 0.71 3gjwA1 GLY 266 H -0.17 0.32 -0.08 -0.55 8.43 7.95 3gjwA1 GLY 266 HA2 -0.18 0.03 0.09 -0.51 4.01 3.44 3gjwA1 GLY 266 HA3 0.11 0.05 0.35 -0.51 4.01 4.01 3gjwA1 ASN 267 H 0.37 0.14 0.11 -0.55 8.53 8.61 3gjwA1 ASN 267 HA 0.17 0.02 0.57 -0.75 4.76 4.77 3gjwA1 ASN 267 HB2 0.13 0.15 0.32 -0.04 2.88 3.45 3gjwA1 ASN 267 HB3 0.11 0.01 0.10 -0.04 2.79 2.97 3gjwA1 ASN 267 HD21 0.10 -0.10 0.06 -0.04 7.03 7.06 3gjwA1 ASN 267 HD22 0.13 0.58 0.21 -0.04 7.74 8.62 3gjwA1 MET 268 H 0.09 0.10 0.14 -0.55 8.47 8.25 3gjwA1 MET 268 HA 0.10 0.21 0.78 -0.75 4.52 4.86 3gjwA1 MET 268 HB2 0.07 -0.07 -0.13 -0.04 2.15 1.98 3gjwA1 MET 268 HB3 0.08 -0.04 -0.28 -0.04 2.03 1.75 3gjwA1 MET 268 HG2 0.08 0.07 -0.30 -0.04 2.63 2.44 3gjwA1 MET 268 HG3 0.06 0.07 -0.05 -0.04 2.56 2.60 3gjwA1 MET 268 HE3 0.09 -0.02 -0.03 -0.04 2.10 2.09 3gjwA1 TYR 269 H 0.17 0.83 0.41 -0.55 8.29 9.15 3gjwA1 TYR 269 HA -0.01 0.09 0.71 -0.75 4.56 4.59 3gjwA1 TYR 269 HB2 -0.01 0.05 0.12 -0.04 3.06 3.18 3gjwA1 TYR 269 HB3 -0.02 -0.07 0.26 -0.04 2.98 3.11 3gjwA1 TYR 269 HD2 -0.01 -0.02 0.02 -0.04 7.15 7.10 3gjwA1 TYR 269 HE2 0.01 -0.00 -0.03 -0.04 6.85 6.79 3gjwA1 GLU 270 H 0.08 0.19 0.13 -0.55 8.60 8.46 3gjwA1 GLU 270 HA -0.15 0.28 1.11 -0.75 4.29 4.78 3gjwA1 GLU 270 HB2 -0.02 -0.02 0.11 -0.04 2.09 2.12 3gjwA1 GLU 270 HB3 -0.06 0.01 0.04 -0.04 1.99 1.93 3gjwA1 GLU 270 HG2 -0.00 -0.04 -0.32 -0.04 2.34 1.94 3gjwA1 GLU 270 HG3 0.04 0.12 -0.07 -0.04 2.34 2.39 3gjwA1 LEU 271 H -0.25 0.74 0.44 -0.55 8.37 8.76 3gjwA1 LEU 271 HA -0.17 0.15 0.93 -0.75 4.35 4.52 3gjwA1 LEU 271 HB2 -0.19 0.00 0.00 -0.04 1.64 1.42 3gjwA1 LEU 271 HB3 0.06 -0.01 0.08 -0.04 1.64 1.73 3gjwA1 LEU 271 HG -0.60 -0.04 -0.60 -0.04 1.64 0.37 3gjwA1 LEU 271 HD13 -0.13 -0.00 -0.12 -0.04 0.93 0.64 3gjwA1 LEU 271 HD23 -0.60 0.04 -0.07 -0.04 0.89 0.22 3gjwA1 LYS 272 H -0.11 0.15 0.19 -0.55 8.42 8.09 3gjwA1 LYS 272 HA -0.04 0.18 0.98 -0.75 4.32 4.69 3gjwA1 LYS 272 HB2 -0.42 0.02 0.04 -0.04 1.87 1.48 3gjwA1 LYS 272 HB3 -0.41 0.04 0.09 -0.04 1.79 1.46 3gjwA1 LYS 272 HG2 -0.09 0.06 -0.08 -0.04 1.46 1.31 3gjwA1 LYS 272 HG3 -0.11 -0.02 -0.19 -0.04 1.46 1.09 3gjwA1 LYS 272 HD2 -0.08 -0.03 -0.23 -0.04 1.69 1.32 3gjwA1 LYS 272 HD3 -0.06 -0.02 -0.12 -0.04 1.68 1.44 3gjwA1 LYS 272 HE2 -0.13 -0.01 -0.05 -0.04 2.99 2.77 3gjwA1 LYS 272 HE3 -0.21 0.09 -0.07 -0.04 2.99 2.75 3gjwA1 HIS 273 H 0.08 0.16 0.11 -0.55 8.41 8.22 3gjwA1 HIS 273 HA 0.04 0.11 0.76 -0.75 4.63 4.78 3gjwA1 HIS 273 HB2 0.02 0.01 -0.04 -0.04 3.26 3.21 3gjwA1 HIS 273 HB3 -0.01 0.02 0.09 -0.04 3.20 3.26 3gjwA1 HIS 273 HD2 0.01 -0.01 -0.05 -0.04 6.97 6.87 3gjwA1 HIS 273 HE1 0.02 0.20 0.02 -0.04 7.75 7.94 3gjwA1 ALA 274 H -0.01 0.09 0.12 -0.55 8.40 8.05 3gjwA1 ALA 274 HA -0.59 0.13 0.43 -0.75 4.34 3.57 3gjwA1 ALA 274 HB3 -0.13 0.01 0.12 -0.04 1.41 1.37 3gjwA1 SER 275 H -0.15 0.38 0.39 -0.55 8.46 8.53 3gjwA1 SER 275 HA 0.04 0.17 0.93 -0.75 4.49 4.87 3gjwA1 SER 275 HB2 0.28 -0.06 -0.03 -0.04 3.95 4.11 3gjwA1 SER 275 HB3 0.15 0.01 -0.09 -0.04 3.93 3.95 3gjwA1 HIS 276 H 0.14 0.21 0.04 -0.55 8.41 8.25 3gjwA1 HIS 276 HA 0.05 0.10 0.78 -0.75 4.63 4.81 3gjwA1 HIS 276 HB2 0.03 -0.02 0.15 -0.04 3.26 3.38 3gjwA1 HIS 276 HB3 0.02 0.05 0.08 -0.04 3.20 3.31 3gjwA1 HIS 276 HD2 0.04 0.10 -0.10 -0.04 6.97 6.96 3gjwA1 HIS 276 HE1 0.01 -0.03 -0.05 -0.04 7.75 7.64 3gjwA1 ILE 277 H 0.14 0.14 -0.24 -0.55 8.25 7.74 3gjwA1 ILE 277 HA 0.06 0.28 0.86 -0.75 4.18 4.63 3gjwA1 ILE 277 HB 0.03 0.04 -0.12 -0.04 1.89 1.80 3gjwA1 ILE 277 HG12 0.22 0.01 -0.24 -0.04 1.49 1.45 3gjwA1 ILE 277 HG13 0.15 -0.03 -0.10 -0.04 1.21 1.19 3gjwA1 ILE 277 HG23 0.23 0.01 -0.20 -0.04 0.93 0.93 3gjwA1 ILE 277 HD13 0.34 -0.00 -0.12 -0.04 0.88 1.05 3gjwA1 SER 278 H -0.21 0.20 -0.12 -0.55 8.46 7.78 3gjwA1 SER 278 HA -0.97 0.08 0.25 -0.75 4.49 3.09 3gjwA1 SER 278 HB2 -0.14 0.11 0.10 -0.04 3.95 3.97 3gjwA1 SER 278 HB3 -0.12 0.06 0.04 -0.04 3.93 3.87 3gjwA1 LYS 279 H -0.13 0.50 -1.31 -0.55 8.42 6.92 3gjwA1 LYS 279 HA -0.13 0.09 0.67 -0.75 4.32 4.19 3gjwA1 LYS 279 HB2 -0.06 0.01 -0.03 -0.04 1.87 1.75 3gjwA1 LYS 279 HB3 -0.07 -0.02 0.01 -0.04 1.79 1.67 3gjwA1 LYS 279 HG2 -0.05 -0.05 0.03 -0.04 1.46 1.35 3gjwA1 LYS 279 HG3 -0.03 -0.06 0.03 -0.04 1.46 1.36 3gjwA1 LYS 279 HD2 -0.05 -0.08 0.00 -0.04 1.69 1.53 3gjwA1 LYS 279 HD3 -0.07 0.17 0.10 -0.04 1.68 1.84 3gjwA1 LYS 279 HE2 0.00 0.03 0.02 -0.04 2.99 2.99 3gjwA1 LYS 279 HE3 -0.01 -0.08 0.00 -0.04 2.99 2.86 3gjwA1 LEU 280 H -0.13 0.15 -0.01 -0.55 8.37 7.84 3gjwA1 LEU 280 HA -0.13 0.06 0.28 -0.75 4.35 3.81 3gjwA1 LEU 280 HB2 -0.10 -0.03 0.01 -0.04 1.64 1.48 3gjwA1 LEU 280 HB3 -0.15 0.18 -0.09 -0.04 1.64 1.54 3gjwA1 LEU 280 HG 0.00 -0.04 -0.35 -0.04 1.64 1.22 3gjwA1 LEU 280 HD13 -0.01 -0.04 -0.34 -0.04 0.93 0.50 3gjwA1 LEU 280 HD23 0.06 0.03 -0.19 -0.04 0.89 0.74 3gjwA1 PRO 281 HA -0.17 0.06 0.54 -0.51 4.44 4.36 3gjwA1 PRO 281 HB2 -0.33 0.06 -0.07 -0.04 2.28 1.90 3gjwA1 PRO 281 HB3 -0.28 0.01 0.08 -0.04 2.02 1.78 3gjwA1 PRO 281 HG2 -1.53 0.01 0.03 -0.04 2.03 0.50 3gjwA1 PRO 281 HG3 -0.70 0.06 0.03 -0.04 2.03 1.37 3gjwA1 PRO 281 HD2 -0.48 0.06 0.13 -0.04 3.68 3.35 3gjwA1 PRO 281 HD3 -0.40 0.15 0.11 -0.04 3.65 3.47 3gjwA1 LYS 282 H -0.10 0.08 0.13 -0.55 8.42 7.96 3gjwA1 LYS 282 HA -0.10 0.03 0.39 -0.75 4.32 3.89 3gjwA1 LYS 282 HB2 -0.05 0.00 0.05 -0.04 1.87 1.83 3gjwA1 LYS 282 HB3 -0.05 0.01 0.07 -0.04 1.79 1.78 3gjwA1 LYS 282 HG2 -0.06 -0.03 0.14 -0.04 1.46 1.47 3gjwA1 LYS 282 HG3 -0.04 0.00 0.06 -0.04 1.46 1.44 3gjwA1 LYS 282 HD2 -0.06 0.04 0.03 -0.04 1.69 1.65 3gjwA1 LYS 282 HD3 -0.07 0.02 0.10 -0.04 1.68 1.69 3gjwA1 LYS 282 HE2 -0.04 0.04 0.01 -0.04 2.99 2.96 3gjwA1 LYS 282 HE3 -0.03 -0.03 0.03 -0.04 2.99 2.92 3gjwA1 GLY 283 H -0.14 0.13 0.20 -0.55 8.43 8.08 3gjwA1 GLY 283 HA2 -0.04 -0.03 0.33 -0.51 4.01 3.76 3gjwA1 GLY 283 HA3 -0.05 0.10 0.63 -0.51 4.01 4.18 3gjwA1 LYS 284 H -0.28 0.40 0.02 -0.55 8.42 8.00 3gjwA1 LYS 284 HA -0.08 0.17 0.85 -0.75 4.32 4.50 3gjwA1 LYS 284 HB2 -0.19 0.07 0.02 -0.04 1.87 1.72 3gjwA1 LYS 284 HB3 -0.04 -0.01 0.01 -0.04 1.79 1.71 3gjwA1 LYS 284 HG2 -0.13 0.01 -0.45 -0.04 1.46 0.85 3gjwA1 LYS 284 HG3 -0.22 -0.08 -0.14 -0.04 1.46 0.98 3gjwA1 LYS 284 HD2 0.06 -0.02 -0.76 -0.04 1.69 0.94 3gjwA1 LYS 284 HD3 0.02 0.04 -0.21 -0.04 1.68 1.49 3gjwA1 LYS 284 HE2 0.01 -0.02 -0.11 -0.04 2.99 2.83 3gjwA1 LYS 284 HE3 -0.00 -0.07 -0.09 -0.04 2.99 2.79 3gjwA1 HIS 285 H 0.08 0.66 0.33 -0.55 8.41 8.93 3gjwA1 HIS 285 HA 0.07 0.12 0.96 -0.75 4.63 5.03 3gjwA1 HIS 285 HB2 0.06 0.21 0.03 -0.04 3.26 3.53 3gjwA1 HIS 285 HB3 0.08 -0.03 0.12 -0.04 3.20 3.33 3gjwA1 HIS 285 HD2 0.09 -0.17 -0.08 -0.04 6.97 6.76 3gjwA1 HIS 285 HE1 0.04 -0.05 -0.07 -0.04 7.75 7.63 3gjwA1 SER 286 H 0.11 0.18 0.29 -0.55 8.46 8.49 3gjwA1 SER 286 HA 0.18 0.16 0.79 -0.75 4.49 4.86 3gjwA1 SER 286 HB2 0.08 -0.03 0.07 -0.04 3.95 4.03 3gjwA1 SER 286 HB3 0.08 0.16 -0.14 -0.04 3.93 3.98 3gjwA1 VAL 287 H 0.08 0.57 0.37 -0.55 8.24 8.70 3gjwA1 VAL 287 HA 0.05 0.22 1.13 -0.75 4.13 4.77 3gjwA1 VAL 287 HB 0.00 -0.02 0.11 -0.04 2.12 2.17 3gjwA1 VAL 287 HG13 -0.53 0.00 -0.23 -0.04 0.97 0.17 3gjwA1 VAL 287 HG23 0.23 -0.00 -0.12 -0.04 0.95 1.01 3gjwA1 LYS 288 H -0.14 0.71 0.26 -0.55 8.42 8.69 3gjwA1 LYS 288 HA -0.32 0.29 1.07 -0.75 4.32 4.61 3gjwA1 LYS 288 HB2 -0.02 -0.01 -0.07 -0.04 1.87 1.73 3gjwA1 LYS 288 HB3 -0.10 -0.07 0.05 -0.04 1.79 1.63 3gjwA1 LYS 288 HG2 -0.33 0.06 -0.22 -0.04 1.46 0.93 3gjwA1 LYS 288 HG3 -0.54 0.00 -0.03 -0.04 1.46 0.85 3gjwA1 LYS 288 HD2 0.01 -0.01 -0.08 -0.04 1.69 1.57 3gjwA1 LYS 288 HD3 -0.06 -0.04 -0.13 -0.04 1.68 1.41 3gjwA1 LYS 288 HE2 0.05 -0.01 -0.06 -0.04 2.99 2.93 3gjwA1 LYS 288 HE3 0.21 0.02 -0.06 -0.04 2.99 3.12 3gjwA1 GLY 289 H -0.36 0.89 0.35 -0.55 8.43 8.76 3gjwA1 GLY 289 HA2 -0.31 0.24 0.86 -0.51 4.01 4.30 3gjwA1 GLY 289 HA3 -0.14 -0.04 0.33 -0.51 4.01 3.65 3gjwA1 LEU 290 H -0.06 0.70 0.28 -0.55 8.37 8.74 3gjwA1 LEU 290 HA -0.05 -0.01 0.57 -0.75 4.35 4.11 3gjwA1 LEU 290 HB2 -0.04 -0.04 0.08 -0.04 1.64 1.61 3gjwA1 LEU 290 HB3 -0.02 0.03 -0.03 -0.04 1.64 1.58 3gjwA1 LEU 290 HG -0.09 0.16 -0.04 -0.04 1.64 1.63 3gjwA1 LEU 290 HD13 -0.04 -0.02 -0.12 -0.04 0.93 0.70 3gjwA1 LEU 290 HD23 -0.06 -0.02 -0.18 -0.04 0.89 0.59 3gjwA1 GLY 291 H 0.02 0.07 0.03 -0.55 8.43 7.99 3gjwA1 GLY 291 HA2 0.05 0.16 0.32 -0.51 4.01 4.02 3gjwA1 GLY 291 HA3 0.06 -0.14 -0.35 -0.51 4.01 3.06 3gjwA1 LYS 292 H -0.02 0.28 0.11 -0.55 8.42 8.24 3gjwA1 LYS 292 HA -0.00 0.19 0.46 -0.75 4.32 4.21 3gjwA1 LYS 292 HB2 -0.06 -0.01 0.10 -0.04 1.87 1.86 3gjwA1 LYS 292 HB3 -0.02 -0.07 0.12 -0.04 1.79 1.78 3gjwA1 LYS 292 HG2 0.01 0.02 0.13 -0.04 1.46 1.58 3gjwA1 LYS 292 HG3 -0.03 0.00 0.24 -0.04 1.46 1.63 3gjwA1 LYS 292 HD2 -0.02 -0.08 0.03 -0.04 1.69 1.58 3gjwA1 LYS 292 HD3 -0.00 -0.06 0.12 -0.04 1.68 1.70 3gjwA1 LYS 292 HE2 0.02 0.20 0.08 -0.04 2.99 3.25 3gjwA1 LYS 292 HE3 0.02 0.07 -0.18 -0.04 2.99 2.86 3gjwA1 THR 293 H -0.08 0.42 -0.02 -0.55 8.28 8.06 3gjwA1 THR 293 HA 0.01 0.27 0.98 -0.75 4.39 4.89 3gjwA1 THR 293 HB 0.01 -0.10 -0.08 -0.04 4.32 4.11 3gjwA1 THR 293 HG23 0.02 -0.02 -0.17 -0.04 1.22 1.01 3gjwA1 THR 294 H 0.07 0.61 0.25 -0.55 8.28 8.66 3gjwA1 THR 294 HA 0.15 -0.00 0.56 -0.75 4.39 4.35 3gjwA1 THR 294 HB 0.08 0.06 -0.32 -0.04 4.32 4.09 3gjwA1 THR 294 HG23 0.06 0.04 -0.24 -0.04 1.22 1.03 3gjwA1 PRO 295 HA 0.11 0.08 0.10 -0.51 4.44 4.22 3gjwA1 PRO 295 HB2 0.11 -0.10 -0.20 -0.04 2.28 2.04 3gjwA1 PRO 295 HB3 0.15 0.39 -0.10 -0.04 2.02 2.42 3gjwA1 PRO 295 HG2 0.21 0.15 0.13 -0.04 2.03 2.48 3gjwA1 PRO 295 HG3 0.22 0.03 0.05 -0.04 2.03 2.29 3gjwA1 PRO 295 HD2 0.15 0.07 0.13 -0.04 3.68 3.99 3gjwA1 PRO 295 HD3 0.19 -0.01 0.16 -0.04 3.65 3.95 3gjwA1 ASP 296 H 0.06 0.55 -0.11 -0.55 8.40 8.36 3gjwA1 ASP 296 HA 0.04 0.11 0.40 -0.75 4.63 4.43 3gjwA1 ASP 296 HB2 0.04 0.25 0.15 -0.04 2.71 3.12 3gjwA1 ASP 296 HB3 0.03 -0.16 0.15 -0.04 2.70 2.68 3gjwA1 PRO 297 HA 0.03 0.08 0.33 -0.51 4.44 4.38 3gjwA1 PRO 297 HB2 0.03 0.01 -0.03 -0.04 2.28 2.24 3gjwA1 PRO 297 HB3 0.04 0.03 0.08 -0.04 2.02 2.13 3gjwA1 PRO 297 HG2 0.03 -0.01 0.08 -0.04 2.03 2.09 3gjwA1 PRO 297 HG3 0.04 0.04 0.05 -0.04 2.03 2.12 3gjwA1 PRO 297 HD2 0.04 0.04 0.22 -0.04 3.68 3.93 3gjwA1 PRO 297 HD3 0.05 0.51 0.19 -0.04 3.65 4.36 3gjwA1 SER 298 H 0.02 0.10 -0.30 -0.55 8.46 7.73 3gjwA1 SER 298 HA 0.01 0.10 0.40 -0.75 4.49 4.25 3gjwA1 SER 298 HB2 0.01 0.02 0.09 -0.04 3.95 4.03 3gjwA1 SER 298 HB3 0.01 -0.01 0.06 -0.04 3.93 3.96 3gjwA1 ALA 299 H 0.02 0.33 -0.48 -0.55 8.40 7.72 3gjwA1 ALA 299 HA 0.00 0.25 0.88 -0.75 4.34 4.72 3gjwA1 ALA 299 HB3 0.01 -0.02 0.07 -0.04 1.41 1.44 3gjwA1 ASN 300 H -0.00 0.29 -0.36 -0.55 8.53 7.91 3gjwA1 ASN 300 HA -0.05 0.06 0.63 -0.75 4.76 4.65 3gjwA1 ASN 300 HB2 -0.01 0.04 0.02 -0.04 2.88 2.88 3gjwA1 ASN 300 HB3 -0.03 -0.11 -0.06 -0.04 2.79 2.54 3gjwA1 ASN 300 HD21 0.02 -0.12 0.08 -0.04 7.03 6.96 3gjwA1 ASN 300 HD22 0.01 -0.01 0.08 -0.04 7.74 7.78 3gjwA1 ILE 301 H -0.08 0.33 0.15 -0.55 8.25 8.10 3gjwA1 ILE 301 HA -0.04 0.10 0.73 -0.75 4.18 4.22 3gjwA1 ILE 301 HB -0.08 0.03 0.11 -0.04 1.89 1.91 3gjwA1 ILE 301 HG12 -0.03 -0.07 -0.06 -0.04 1.49 1.28 3gjwA1 ILE 301 HG13 -0.03 0.12 0.03 -0.04 1.21 1.30 3gjwA1 ILE 301 HG23 -0.05 -0.02 -0.17 -0.04 0.93 0.65 3gjwA1 ILE 301 HD13 -0.03 -0.07 -0.50 -0.04 0.88 0.24 3gjwA1 SER 302 H -0.03 0.17 0.06 -0.55 8.46 8.10 3gjwA1 SER 302 HA -0.06 0.31 0.80 -0.75 4.49 4.79 3gjwA1 SER 302 HB2 -0.02 -0.00 -0.50 -0.04 3.95 3.39 3gjwA1 SER 302 HB3 -0.03 -0.02 -0.17 -0.04 3.93 3.67 3gjwA1 LEU 303 H -0.04 1.30 0.39 -0.55 8.37 9.47 3gjwA1 LEU 303 HA -0.02 0.12 0.88 -0.75 4.35 4.57 3gjwA1 LEU 303 HB2 -0.03 0.05 0.13 -0.04 1.64 1.75 3gjwA1 LEU 303 HB3 -0.01 -0.03 0.00 -0.04 1.64 1.57 3gjwA1 LEU 303 HG -0.05 0.13 -0.11 -0.04 1.64 1.57 3gjwA1 LEU 303 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.80 3gjwA1 LEU 303 HD23 -0.03 0.02 -0.16 -0.04 0.89 0.69 3gjwA1 ASP 304 H -0.01 0.22 0.12 -0.55 8.40 8.19 3gjwA1 ASP 304 HA 0.00 0.05 0.32 -0.75 4.63 4.25 3gjwA1 ASP 304 HB2 0.00 -0.03 -0.07 -0.04 2.71 2.57 3gjwA1 ASP 304 HB3 0.00 0.18 -0.18 -0.04 2.70 2.66 3gjwA1 GLY 305 H -0.01 -0.01 -1.29 -0.55 8.43 6.57 3gjwA1 GLY 305 HA2 -0.00 -0.03 0.15 -0.51 4.01 3.62 3gjwA1 GLY 305 HA3 0.00 0.21 0.68 -0.51 4.01 4.39 3gjwA1 VAL 306 H -0.01 0.89 -0.03 -0.55 8.24 8.53 3gjwA1 VAL 306 HA -0.03 0.13 0.40 -0.75 4.13 3.87 3gjwA1 VAL 306 HB -0.03 -0.08 0.14 -0.04 2.12 2.11 3gjwA1 VAL 306 HG13 -0.06 -0.00 -0.29 -0.04 0.97 0.58 3gjwA1 VAL 306 HG23 -0.00 0.02 -0.05 -0.04 0.95 0.87 3gjwA1 ASP 307 H -0.07 0.82 0.43 -0.55 8.40 9.04 3gjwA1 ASP 307 HA -0.07 -0.04 0.51 -0.75 4.63 4.27 3gjwA1 ASP 307 HB2 -0.06 0.05 0.13 -0.04 2.71 2.79 3gjwA1 ASP 307 HB3 -0.09 0.01 0.17 -0.04 2.70 2.76 3gjwA1 VAL 308 H -0.11 0.22 -0.01 -0.55 8.24 7.79 3gjwA1 VAL 308 HA -0.29 0.23 0.98 -0.75 4.13 4.30 3gjwA1 VAL 308 HB -0.21 -0.02 0.32 -0.04 2.12 2.17 3gjwA1 VAL 308 HG13 -0.47 -0.02 -0.04 -0.04 0.97 0.40 3gjwA1 VAL 308 HG23 -0.12 0.05 -0.01 -0.04 0.95 0.83 3gjwA1 PRO 309 HA -0.07 0.05 0.60 -0.51 4.44 4.51 3gjwA1 PRO 309 HB2 0.08 0.05 0.20 -0.04 2.28 2.57 3gjwA1 PRO 309 HB3 -0.00 -0.01 0.06 -0.04 2.02 2.02 3gjwA1 PRO 309 HG2 0.11 0.11 0.22 -0.04 2.03 2.43 3gjwA1 PRO 309 HG3 -0.01 -0.00 0.09 -0.04 2.03 2.07 3gjwA1 PRO 309 HD2 -0.26 0.27 0.24 -0.04 3.68 3.89 3gjwA1 PRO 309 HD3 -0.14 0.10 -0.11 -0.04 3.65 3.45 3gjwA1 LEU 310 H -0.17 0.38 0.06 -0.55 8.37 8.10 3gjwA1 LEU 310 HA 0.19 0.19 0.64 -0.75 4.35 4.62 3gjwA1 LEU 310 HB2 0.06 -0.01 -0.02 -0.04 1.64 1.64 3gjwA1 LEU 310 HB3 -0.11 -0.08 0.02 -0.04 1.64 1.43 3gjwA1 LEU 310 HG -0.22 0.09 0.04 -0.04 1.64 1.50 3gjwA1 LEU 310 HD13 -0.03 0.01 -0.03 -0.04 0.93 0.83 3gjwA1 LEU 310 HD23 -0.10 -0.02 -0.00 -0.04 0.89 0.72 3gjwA1 GLY 311 H 0.04 0.01 -0.50 -0.55 8.43 7.44 3gjwA1 GLY 311 HA2 0.05 -0.01 0.32 -0.51 4.01 3.86 3gjwA1 GLY 311 HA3 0.05 0.12 0.21 -0.51 4.01 3.89 3gjwA1 THR 312 H 0.05 0.05 0.19 -0.55 8.28 8.02 3gjwA1 THR 312 HA 0.07 0.28 0.50 -0.75 4.39 4.49 3gjwA1 THR 312 HB 0.04 -0.03 0.19 -0.04 4.32 4.47 3gjwA1 THR 312 HG23 0.03 0.00 -0.08 -0.04 1.22 1.13 3gjwA1 GLY 313 H 0.07 0.27 0.15 -0.55 8.43 8.38 3gjwA1 GLY 313 HA2 0.09 0.06 0.22 -0.51 4.01 3.87 3gjwA1 GLY 313 HA3 0.08 -0.05 0.25 -0.51 4.01 3.78 3gjwA1 ILE 314 H 0.06 0.76 0.32 -0.55 8.25 8.85 3gjwA1 ILE 314 HA 0.03 0.13 0.92 -0.75 4.18 4.51 3gjwA1 ILE 314 HB 0.03 -0.03 0.11 -0.04 1.89 1.96 3gjwA1 ILE 314 HG12 0.05 -0.03 -0.16 -0.04 1.49 1.30 3gjwA1 ILE 314 HG13 0.04 0.04 -0.35 -0.04 1.21 0.90 3gjwA1 ILE 314 HG23 0.03 0.03 -0.13 -0.04 0.93 0.81 3gjwA1 ILE 314 HD13 0.03 -0.01 -0.04 -0.04 0.88 0.82 3gjwA1 SER 315 H 0.02 0.07 0.15 -0.55 8.46 8.15 3gjwA1 SER 315 HA 0.01 0.09 0.54 -0.75 4.49 4.37 3gjwA1 SER 315 HB2 0.00 -0.04 0.11 -0.04 3.95 3.99 3gjwA1 SER 315 HB3 0.01 -0.09 0.18 -0.04 3.93 3.99 3gjwA1 SER 316 H 0.01 0.93 0.37 -0.55 8.46 9.23 3gjwA1 SER 316 HA 0.03 0.09 0.55 -0.75 4.49 4.40 3gjwA1 SER 316 HB2 0.03 -0.17 0.02 -0.04 3.95 3.79 3gjwA1 SER 316 HB3 0.03 -0.03 -0.36 -0.04 3.93 3.53 3gjwA1 GLY 317 H 0.02 0.09 0.08 -0.55 8.43 8.07 3gjwA1 GLY 317 HA2 0.01 0.06 0.36 -0.51 4.01 3.93 3gjwA1 GLY 317 HA3 0.01 -0.02 0.30 -0.51 4.01 3.80 3gjwA1 VAL 318 H 0.01 0.16 -0.13 -0.55 8.24 7.73 3gjwA1 VAL 318 HA 0.01 0.20 1.00 -0.75 4.13 4.58 3gjwA1 VAL 318 HB -0.00 -0.12 -0.07 -0.04 2.12 1.89 3gjwA1 VAL 318 HG13 0.00 0.00 -0.20 -0.04 0.97 0.74 3gjwA1 VAL 318 HG23 -0.01 0.01 -0.09 -0.04 0.95 0.82 3gjwA1 ASN 319 H 0.01 0.17 0.13 -0.55 8.53 8.30 3gjwA1 ASN 319 HA 0.01 0.23 0.84 -0.75 4.76 5.10 3gjwA1 ASN 319 HB2 0.00 0.02 0.16 -0.04 2.88 3.03 3gjwA1 ASN 319 HB3 0.00 0.06 0.00 -0.04 2.79 2.81 3gjwA1 ASN 319 HD21 0.01 0.00 -0.01 -0.04 7.03 6.99 3gjwA1 ASN 319 HD22 0.01 0.05 0.02 -0.04 7.74 7.77 3gjwA1 ASP 320 H 0.02 0.02 -0.07 -0.55 8.40 7.82 3gjwA1 ASP 320 HA 0.05 0.13 0.49 -0.75 4.63 4.54 3gjwA1 ASP 320 HB2 0.06 0.03 0.17 -0.04 2.71 2.93 3gjwA1 ASP 320 HB3 0.03 -0.00 0.10 -0.04 2.70 2.79 3gjwA1 THR 321 H 0.05 0.03 -1.30 -0.55 8.28 6.50 3gjwA1 THR 321 HA 0.09 0.19 0.79 -0.75 4.39 4.70 3gjwA1 THR 321 HB -0.00 -0.07 -0.03 -0.04 4.32 4.18 3gjwA1 THR 321 HG23 0.03 -0.02 -0.15 -0.04 1.22 1.04 3gjwA1 SER 322 H 0.21 0.38 0.27 -0.55 8.46 8.78 3gjwA1 SER 322 HA 0.08 0.19 0.76 -0.75 4.49 4.76 3gjwA1 SER 322 HB2 0.13 -0.05 0.07 -0.04 3.95 4.06 3gjwA1 SER 322 HB3 0.04 -0.03 0.15 -0.04 3.93 4.06 3gjwA1 LEU 323 H 0.10 0.15 -0.04 -0.55 8.37 8.04 3gjwA1 LEU 323 HA 0.10 0.18 0.89 -0.75 4.35 4.76 3gjwA1 LEU 323 HB2 0.11 0.10 -0.19 -0.04 1.64 1.62 3gjwA1 LEU 323 HB3 0.14 0.06 0.00 -0.04 1.64 1.80 3gjwA1 LEU 323 HG 0.18 -0.08 -0.23 -0.04 1.64 1.48 3gjwA1 LEU 323 HD13 0.29 0.02 -0.20 -0.04 0.93 1.00 3gjwA1 LEU 323 HD23 0.17 0.02 -0.06 -0.04 0.89 0.98 3gjwA1 LEU 324 H 0.08 0.16 0.19 -0.55 8.37 8.25 3gjwA1 LEU 324 HA -0.09 0.14 0.73 -0.75 4.35 4.38 3gjwA1 LEU 324 HB2 -0.02 0.07 0.06 -0.04 1.64 1.71 3gjwA1 LEU 324 HB3 -0.07 0.00 0.08 -0.04 1.64 1.61 3gjwA1 LEU 324 HG -0.95 -0.05 -0.11 -0.04 1.64 0.49 3gjwA1 LEU 324 HD13 -0.11 -0.00 0.06 -0.04 0.93 0.84 3gjwA1 LEU 324 HD23 0.29 0.01 -0.04 -0.04 0.89 1.11 3gjwA1 TYR 325 H 0.18 0.15 0.10 -0.55 8.29 8.17 3gjwA1 TYR 325 HA 0.05 0.29 0.82 -0.75 4.56 4.97 3gjwA1 TYR 325 HB2 0.07 0.04 -0.01 -0.04 3.06 3.12 3gjwA1 TYR 325 HB3 0.07 -0.03 0.14 -0.04 2.98 3.11 3gjwA1 TYR 325 HD2 0.01 0.01 -0.06 -0.04 7.15 7.07 3gjwA1 TYR 325 HE2 -0.16 0.04 -0.10 -0.04 6.85 6.59 3gjwA1 ASN 326 H 0.22 0.14 0.20 -0.55 8.53 8.54 3gjwA1 ASN 326 HA -0.00 0.25 0.61 -0.75 4.76 4.87 3gjwA1 ASN 326 HB2 0.20 -0.13 0.19 -0.04 2.88 3.10 3gjwA1 ASN 326 HB3 -0.19 0.05 0.02 -0.04 2.79 2.63 3gjwA1 ASN 326 HD21 0.11 0.03 0.04 -0.04 7.03 7.17 3gjwA1 ASN 326 HD22 0.23 -0.02 0.07 -0.04 7.74 7.97 3gjwA1 GLU 327 H -0.19 0.51 0.40 -0.55 8.60 8.77 3gjwA1 GLU 327 HA 0.13 0.33 1.02 -0.75 4.29 5.01 3gjwA1 GLU 327 HB2 0.15 -0.05 0.12 -0.04 2.09 2.26 3gjwA1 GLU 327 HB3 0.19 -0.00 -0.01 -0.04 1.99 2.12 3gjwA1 GLU 327 HG2 0.24 0.09 0.03 -0.04 2.34 2.66 3gjwA1 GLU 327 HG3 0.21 0.02 -0.25 -0.04 2.34 2.28 3gjwA1 TYR 328 H 0.28 0.69 0.33 -0.55 8.29 9.03 3gjwA1 TYR 328 HA -0.02 0.32 1.11 -0.75 4.56 5.21 3gjwA1 TYR 328 HB2 0.14 -0.06 0.05 -0.04 3.06 3.15 3gjwA1 TYR 328 HB3 0.01 0.07 -0.02 -0.04 2.98 3.01 3gjwA1 TYR 328 HD2 0.07 0.05 -0.19 -0.04 7.15 7.04 3gjwA1 TYR 328 HE2 0.07 -0.06 -0.10 -0.04 6.85 6.72 3gjwA1 ILE 329 H -0.05 0.66 0.36 -0.55 8.25 8.66 3gjwA1 ILE 329 HA -0.20 0.45 1.27 -0.75 4.18 4.95 3gjwA1 ILE 329 HB -0.27 -0.08 0.03 -0.04 1.89 1.53 3gjwA1 ILE 329 HG12 -1.09 -0.01 -0.19 -0.04 1.49 0.16 3gjwA1 ILE 329 HG13 -0.46 -0.00 -0.60 -0.04 1.21 0.11 3gjwA1 ILE 329 HG23 -0.91 0.04 -0.30 -0.04 0.93 -0.28 3gjwA1 ILE 329 HD13 -0.21 0.03 -0.22 -0.04 0.88 0.44 3gjwA1 VAL 330 H -0.20 0.50 0.33 -0.55 8.24 8.32 3gjwA1 VAL 330 HA -0.16 0.23 1.07 -0.75 4.13 4.52 3gjwA1 VAL 330 HB -0.06 -0.04 0.14 -0.04 2.12 2.12 3gjwA1 VAL 330 HG13 -0.03 0.04 -0.17 -0.04 0.97 0.77 3gjwA1 VAL 330 HG23 0.05 0.01 -0.04 -0.04 0.95 0.93 3gjwA1 TYR 331 H 0.11 0.26 0.20 -0.55 8.29 8.30 3gjwA1 TYR 331 HA -0.00 0.18 0.94 -0.75 4.56 4.93 3gjwA1 TYR 331 HB2 0.00 0.02 0.10 -0.04 3.06 3.14 3gjwA1 TYR 331 HB3 -0.01 0.06 0.21 -0.04 2.98 3.20 3gjwA1 TYR 331 HD2 -0.00 0.18 -0.05 -0.04 7.15 7.24 3gjwA1 TYR 331 HE2 0.02 0.06 -0.21 -0.04 6.85 6.67 3gjwA1 ASP 332 H -0.02 0.16 -0.02 -0.55 8.40 7.97 3gjwA1 ASP 332 HA 0.01 0.19 0.89 -0.75 4.63 4.96 3gjwA1 ASP 332 HB2 0.02 0.07 -0.02 -0.04 2.71 2.74 3gjwA1 ASP 332 HB3 -0.19 0.02 0.10 -0.04 2.70 2.59 3gjwA1 ILE 333 H -0.01 0.21 0.09 -0.55 8.25 7.98 3gjwA1 ILE 333 HA -0.03 0.14 0.41 -0.75 4.18 3.95 3gjwA1 ILE 333 HB -0.01 0.14 0.07 -0.04 1.89 2.05 3gjwA1 ILE 333 HG12 0.01 -0.05 0.09 -0.04 1.49 1.50 3gjwA1 ILE 333 HG13 0.01 -0.03 -0.07 -0.04 1.21 1.08 3gjwA1 ILE 333 HG23 -0.00 0.03 0.00 -0.04 0.93 0.92 3gjwA1 ILE 333 HD13 0.01 0.02 -0.02 -0.04 0.88 0.85 3gjwA1 ALA 334 H -0.09 0.07 -0.18 -0.55 8.40 7.64 3gjwA1 ALA 334 HA 0.02 0.15 0.43 -0.75 4.34 4.18 3gjwA1 ALA 334 HB3 0.13 0.06 0.01 -0.04 1.41 1.58 3gjwA1 GLN 335 H -0.25 0.26 -0.68 -0.55 8.47 7.25 3gjwA1 GLN 335 HA -0.39 0.15 0.64 -0.75 4.36 4.01 3gjwA1 GLN 335 HB2 -0.23 0.19 0.12 -0.04 2.15 2.18 3gjwA1 GLN 335 HB3 -0.15 -0.05 0.06 -0.04 2.02 1.84 3gjwA1 GLN 335 HG2 -0.37 0.11 0.09 -0.04 2.40 2.19 3gjwA1 GLN 335 HG3 -1.10 -0.12 -0.07 -0.04 2.39 1.06 3gjwA1 GLN 335 HE21 0.08 0.27 0.13 -0.04 6.97 7.40 3gjwA1 GLN 335 HE22 -0.03 0.56 0.14 -0.04 7.69 8.32 3gjwA1 VAL 336 H -0.01 0.35 -0.24 -0.55 8.24 7.79 3gjwA1 VAL 336 HA -0.08 0.30 1.04 -0.75 4.13 4.63 3gjwA1 VAL 336 HB 0.04 0.06 0.05 -0.04 2.12 2.23 3gjwA1 VAL 336 HG13 0.09 -0.03 -0.17 -0.04 0.97 0.82 3gjwA1 VAL 336 HG23 0.10 0.00 -0.15 -0.04 0.95 0.86 3gjwA1 ASN 337 H -0.27 0.52 0.14 -0.55 8.53 8.38 3gjwA1 ASN 337 HA -0.22 0.16 0.86 -0.75 4.76 4.80 3gjwA1 ASN 337 HB2 -1.56 0.03 -0.16 -0.04 2.88 1.14 3gjwA1 ASN 337 HB3 -0.79 -0.09 0.19 -0.04 2.79 2.06 3gjwA1 ASN 337 HD21 -0.17 0.01 0.04 -0.04 7.03 6.87 3gjwA1 ASN 337 HD22 -0.58 -0.04 -0.04 -0.04 7.74 7.04 3gjwA1 LEU 338 H -0.08 0.18 0.05 -0.55 8.37 7.97 3gjwA1 LEU 338 HA -0.03 -0.05 0.54 -0.75 4.35 4.06 3gjwA1 LEU 338 HB2 -0.03 0.01 0.11 -0.04 1.64 1.70 3gjwA1 LEU 338 HB3 0.02 0.02 -0.04 -0.04 1.64 1.60 3gjwA1 LEU 338 HG -0.01 -0.00 0.02 -0.04 1.64 1.62 3gjwA1 LEU 338 HD13 0.00 0.01 -0.06 -0.04 0.93 0.85 3gjwA1 LEU 338 HD23 0.09 -0.02 -0.10 -0.04 0.89 0.82 3gjwA1 LYS 339 H -0.07 0.46 0.62 -0.55 8.42 8.87 3gjwA1 LYS 339 HA -0.28 0.37 1.11 -0.75 4.32 4.77 3gjwA1 LYS 339 HB2 -0.27 -0.03 0.06 -0.04 1.87 1.59 3gjwA1 LYS 339 HB3 -0.54 -0.07 0.10 -0.04 1.79 1.24 3gjwA1 LYS 339 HG2 -0.17 0.07 0.24 -0.04 1.46 1.56 3gjwA1 LYS 339 HG3 -0.14 -0.09 -0.01 -0.04 1.46 1.17 3gjwA1 LYS 339 HD2 -0.23 0.13 -0.29 -0.04 1.69 1.26 3gjwA1 LYS 339 HD3 -0.25 -0.04 0.00 -0.04 1.68 1.35 3gjwA1 LYS 339 HE2 -0.15 -0.07 -0.01 -0.04 2.99 2.72 3gjwA1 LYS 339 HE3 -0.29 -0.02 0.06 -0.04 2.99 2.69 3gjwA1 TYR 340 H 0.05 0.51 0.46 -0.55 8.29 8.76 3gjwA1 TYR 340 HA 0.07 0.33 1.13 -0.75 4.56 5.34 3gjwA1 TYR 340 HB2 -0.00 -0.08 0.05 -0.04 3.06 2.99 3gjwA1 TYR 340 HB3 0.05 -0.01 0.04 -0.04 2.98 3.02 3gjwA1 TYR 340 HD2 -0.01 0.02 -0.14 -0.04 7.15 6.97 3gjwA1 TYR 340 HE2 -0.02 -0.04 -0.09 -0.04 6.85 6.66 3gjwA1 LEU 341 H 0.30 0.69 0.37 -0.55 8.37 9.18 3gjwA1 LEU 341 HA 0.22 0.23 0.96 -0.75 4.35 5.00 3gjwA1 LEU 341 HB2 0.14 0.02 -0.15 -0.04 1.64 1.60 3gjwA1 LEU 341 HB3 0.24 -0.07 0.06 -0.04 1.64 1.82 3gjwA1 LEU 341 HG -0.03 0.04 -0.07 -0.04 1.64 1.55 3gjwA1 LEU 341 HD13 -0.06 0.00 -0.15 -0.04 0.93 0.69 3gjwA1 LEU 341 HD23 -0.05 -0.01 -0.34 -0.04 0.89 0.45 3gjwA1 LEU 342 H 0.20 0.86 0.38 -0.55 8.37 9.27 3gjwA1 LEU 342 HA 0.16 0.22 1.24 -0.75 4.35 5.21 3gjwA1 LEU 342 HB2 0.24 -0.01 0.07 -0.04 1.64 1.90 3gjwA1 LEU 342 HB3 0.12 0.03 -0.14 -0.04 1.64 1.60 3gjwA1 LEU 342 HG 0.11 0.00 -0.04 -0.04 1.64 1.67 3gjwA1 LEU 342 HD13 0.20 -0.02 -0.39 -0.04 0.93 0.68 3gjwA1 LEU 342 HD23 0.38 -0.00 -0.15 -0.04 0.89 1.07 3gjwA1 LYS 343 H 0.10 0.71 0.38 -0.55 8.42 9.06 3gjwA1 LYS 343 HA 0.07 0.32 1.00 -0.75 4.32 4.95 3gjwA1 LYS 343 HB2 0.22 0.03 0.03 -0.04 1.87 2.10 3gjwA1 LYS 343 HB3 0.15 -0.07 0.22 -0.04 1.79 2.04 3gjwA1 LYS 343 HG2 0.06 -0.16 -0.12 -0.04 1.46 1.20 3gjwA1 LYS 343 HG3 0.06 0.15 -0.04 -0.04 1.46 1.59 3gjwA1 LYS 343 HD2 0.07 0.05 -0.08 -0.04 1.69 1.69 3gjwA1 LYS 343 HD3 0.16 -0.00 -0.07 -0.04 1.68 1.73 3gjwA1 LYS 343 HE2 0.10 -0.04 -0.11 -0.04 2.99 2.90 3gjwA1 LYS 343 HE3 0.05 -0.02 -0.11 -0.04 2.99 2.88 3gjwA1 LEU 344 H 0.07 0.69 0.29 -0.55 8.37 8.88 3gjwA1 LEU 344 HA -0.02 0.16 1.16 -0.75 4.35 4.89 3gjwA1 LEU 344 HB2 -0.04 -0.04 -0.15 -0.04 1.64 1.37 3gjwA1 LEU 344 HB3 -0.22 0.03 -0.11 -0.04 1.64 1.31 3gjwA1 LEU 344 HG 0.01 -0.10 -0.70 -0.04 1.64 0.81 3gjwA1 LEU 344 HD13 -0.04 -0.00 -0.26 -0.04 0.93 0.59 3gjwA1 LEU 344 HD23 -0.13 -0.00 -0.23 -0.04 0.89 0.48 3gjwA1 LYS 345 H -0.05 0.66 0.37 -0.55 8.42 8.84 3gjwA1 LYS 345 HA 0.13 0.30 1.06 -0.75 4.32 5.05 3gjwA1 LYS 345 HB2 0.02 -0.05 -0.00 -0.04 1.87 1.80 3gjwA1 LYS 345 HB3 -0.01 -0.05 0.12 -0.04 1.79 1.81 3gjwA1 LYS 345 HG2 0.04 0.10 -0.18 -0.04 1.46 1.38 3gjwA1 LYS 345 HG3 0.05 -0.01 -0.05 -0.04 1.46 1.41 3gjwA1 LYS 345 HD2 0.01 -0.03 -0.12 -0.04 1.69 1.51 3gjwA1 LYS 345 HD3 0.03 0.01 -0.07 -0.04 1.68 1.61 3gjwA1 LYS 345 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.90 3gjwA1 LYS 345 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.86 3gjwA1 PHE 346 H 0.27 0.93 0.38 -0.55 8.34 9.37 3gjwA1 PHE 346 HA -0.23 0.23 0.92 -0.75 4.62 4.79 3gjwA1 PHE 346 HB2 -0.36 0.01 0.12 -0.04 3.15 2.88 3gjwA1 PHE 346 HB3 -1.09 -0.04 -0.15 -0.04 3.06 1.74 3gjwA1 PHE 346 HD2 -0.82 0.07 -0.19 -0.04 7.28 6.30 3gjwA1 PHE 346 HE2 -0.35 -0.02 -0.16 -0.04 7.38 6.82 3gjwA1 PHE 346 HZ -0.19 -0.01 -0.09 -0.04 7.32 6.99 3gjwA1 ASN 347 H -0.10 0.67 0.22 -0.55 8.53 8.78 3gjwA1 ASN 347 HA 0.01 0.15 0.81 -0.75 4.76 4.99 3gjwA1 ASN 347 HB2 -0.01 -0.08 0.15 -0.04 2.88 2.90 3gjwA1 ASN 347 HB3 0.02 0.05 -0.01 -0.04 2.79 2.81 3gjwA1 ASN 347 HD21 -0.01 -0.01 -0.10 -0.04 7.03 6.88 3gjwA1 ASN 347 HD22 -0.00 -0.02 -0.08 -0.04 7.74 7.60 3gjwA1 PHE 348 H 0.20 0.20 0.07 -0.55 8.34 8.25 3gjwA1 PHE 348 HA 0.18 0.13 0.75 -0.75 4.62 4.93 3gjwA1 PHE 348 HB2 0.05 0.00 0.09 -0.04 3.15 3.25 3gjwA1 PHE 348 HB3 0.07 -0.07 0.04 -0.04 3.06 3.06 3gjwA1 PHE 348 HD2 0.08 0.10 -0.05 -0.04 7.28 7.37 3gjwA1 PHE 348 HE2 -0.10 0.10 -0.25 -0.04 7.38 7.09 3gjwA1 PHE 348 HZ -0.34 0.06 -0.40 -0.04 7.32 6.60 3gjwA1 LYS 349 H 0.23 0.52 -0.00 -0.55 8.42 8.61 3gjwA1 LYS 349 HA 0.09 0.11 0.44 -0.75 4.32 4.21 3gjwA1 LYS 349 HB2 0.06 0.02 -0.08 -0.04 1.87 1.82 3gjwA1 LYS 349 HB3 0.10 -0.04 -0.08 -0.04 1.79 1.74 3gjwA1 LYS 349 HG2 0.04 0.00 0.06 -0.04 1.46 1.52 3gjwA1 LYS 349 HG3 0.03 0.05 -0.01 -0.04 1.46 1.48 3gjwA1 LYS 349 HD2 0.07 -0.04 -0.27 -0.04 1.69 1.41 3gjwA1 LYS 349 HD3 0.05 -0.07 -0.32 -0.04 1.68 1.29 3gjwA1 LYS 349 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 3gjwA1 LYS 349 HE3 0.02 0.09 -0.03 -0.04 2.99 3.03 3gjwA1 THR 350 H 0.20 0.11 -0.18 -0.55 8.28 7.86 3gjwA1 THR 350 HA 0.07 0.02 0.14 -0.75 4.39 3.87 3gjwA1 THR 350 HB 0.03 -0.01 0.01 -0.04 4.32 4.31 3gjwA1 THR 350 HG23 0.07 -0.01 -0.12 -0.04 1.22 1.12