============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 11 1.000 -15.049 16.325 -22.639 -99.200 -91.000 PHE 21 1.000 -10.574 41.271 -6.640 -99.200 -91.000 HIS 22 0.900 -6.954 43.256 -9.278 -99.200 -91.000 TYR 27 0.840 -6.242 31.417 -16.147 -99.200 -91.000 TYR 48 0.840 -6.266 41.650 -4.673 -99.200 -91.000 TYR 58 0.840 -18.790 45.495 9.010 -99.200 -91.000 PHE 78 1.000 -12.150 34.793 5.325 -99.200 -91.000 PHE 81 1.000 -9.368 39.575 -0.573 -99.200 -91.000 PHE 103 1.000 -12.509 18.873 15.584 -99.200 -91.000 TYR 119 0.840 -20.573 36.951 0.739 -99.200 -91.000 TRP 137 1.040 -21.581 13.422 13.040 -99.200 -91.000 TRP6 137 1.020 -22.479 12.044 11.338 -99.200 -91.000 HIS 150 0.900 -30.779 28.461 9.628 -99.200 -91.000 HIS 153 0.900 -28.220 26.605 -1.784 -99.200 -91.000 PHE 160 1.000 -8.025 15.485 2.979 -99.200 -91.000 PHE 162 1.000 -17.284 5.492 -0.434 -99.200 -91.000 PHE 179 1.000 -8.593 20.306 0.140 -99.200 -91.000 TRP 186 1.040 -0.991 10.069 4.695 -99.200 -91.000 TRP6 186 1.020 -0.976 7.751 4.218 -99.200 -91.000 HIS 187 0.900 -2.014 7.192 -0.621 -99.200 -91.000 TYR 196 0.840 1.151 6.940 -6.370 -99.200 -91.000 TYR 211 0.840 -18.772 11.589 -11.706 -99.200 -91.000 TYR 213 0.840 -22.130 5.721 -2.291 -99.200 -91.000 TYR 214 0.840 -21.342 12.358 -3.593 -99.200 -91.000 PHE 217 1.000 -25.612 3.333 -4.943 -99.200 -91.000 TYR 219 0.840 -26.828 9.822 -2.089 -99.200 -91.000 PHE 228 1.000 -7.455 19.071 -9.109 -99.200 -91.000 PHE 242 1.000 -19.786 22.965 -10.799 -99.200 -91.000 HIS 278 0.900 -28.213 5.596 7.621 -99.200 -91.000 PHE 284 1.000 -17.875 10.693 9.594 -99.200 -91.000 TRP 286 1.040 -15.054 0.894 11.948 -99.200 -91.000 TRP6 286 1.020 -13.264 0.310 13.383 -99.200 -91.000 HIS 288 0.900 -12.408 10.477 8.773 -99.200 -91.000 PHE 305 1.000 -8.005 25.375 5.032 -99.200 -91.000 PHE 321 1.000 -7.993 47.111 17.870 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f05B1 MET 11 HA -0.00 -0.05 0.14 -0.75 4.52 3.85 1f05B1 MET 11 HB2 0.00 0.10 0.02 -0.04 2.15 2.24 1f05B1 MET 11 HB3 0.00 -0.08 0.14 -0.04 2.03 2.05 1f05B1 MET 11 HG2 0.01 -0.01 0.03 -0.04 2.63 2.61 1f05B1 MET 11 HG3 0.00 -0.02 0.04 -0.04 2.56 2.54 1f05B1 MET 11 HE3 0.00 0.02 -0.04 -0.04 2.10 2.04 1f05B1 GLU 12 H -0.00 0.13 0.10 -0.55 8.60 8.28 1f05B1 GLU 12 HA -0.01 0.23 0.96 -0.75 4.29 4.72 1f05B1 GLU 12 HB2 -0.02 -0.03 0.04 -0.04 2.09 2.03 1f05B1 GLU 12 HB3 -0.02 0.05 -0.01 -0.04 1.99 1.97 1f05B1 GLU 12 HG2 -0.02 -0.06 -0.13 -0.04 2.34 2.09 1f05B1 GLU 12 HG3 -0.02 0.01 -0.03 -0.04 2.34 2.26 1f05B1 SER 13 H -0.01 0.08 0.16 -0.55 8.46 8.15 1f05B1 SER 13 HA -0.00 0.19 0.47 -0.75 4.49 4.40 1f05B1 SER 13 HB2 0.01 0.20 0.22 -0.04 3.95 4.34 1f05B1 SER 13 HB3 0.00 0.08 0.18 -0.04 3.93 4.15 1f05B1 ALA 14 H -0.00 0.77 0.40 -0.55 8.40 9.02 1f05B1 ALA 14 HA -0.00 0.08 0.43 -0.75 4.34 4.10 1f05B1 ALA 14 HB3 -0.01 -0.01 0.13 -0.04 1.41 1.47 1f05B1 LEU 15 H -0.01 0.49 -0.12 -0.55 8.37 8.18 1f05B1 LEU 15 HA -0.04 0.01 0.36 -0.75 4.35 3.92 1f05B1 LEU 15 HB2 -0.01 -0.06 -0.21 -0.04 1.64 1.32 1f05B1 LEU 15 HB3 0.01 -0.00 -0.02 -0.04 1.64 1.59 1f05B1 LEU 15 HG 0.01 0.08 -0.28 -0.04 1.64 1.41 1f05B1 LEU 15 HD13 -0.05 -0.02 -0.02 -0.04 0.93 0.79 1f05B1 LEU 15 HD23 0.11 0.04 -0.04 -0.04 0.89 0.96 1f05B1 ASP 16 H -0.02 0.10 -0.18 -0.55 8.40 7.75 1f05B1 ASP 16 HA -0.05 0.12 0.39 -0.75 4.63 4.33 1f05B1 ASP 16 HB2 -0.03 -0.02 0.07 -0.04 2.71 2.69 1f05B1 ASP 16 HB3 -0.04 0.05 0.01 -0.04 2.70 2.68 1f05B1 GLN 17 H -0.04 0.39 -0.45 -0.55 8.47 7.82 1f05B1 GLN 17 HA -0.15 0.06 0.44 -0.75 4.36 3.97 1f05B1 GLN 17 HB2 0.00 0.08 0.14 -0.04 2.15 2.33 1f05B1 GLN 17 HB3 0.04 -0.06 -0.00 -0.04 2.02 1.95 1f05B1 GLN 17 HG2 -0.02 -0.07 -0.02 -0.04 2.40 2.25 1f05B1 GLN 17 HG3 -0.02 0.27 -0.16 -0.04 2.39 2.45 1f05B1 GLN 17 HE21 0.02 0.33 -0.20 -0.04 6.97 7.08 1f05B1 GLN 17 HE22 0.00 0.17 -0.41 -0.04 7.69 7.41 1f05B1 LEU 18 H -0.04 0.60 -0.08 -0.55 8.37 8.30 1f05B1 LEU 18 HA 0.08 -0.05 0.40 -0.75 4.35 4.03 1f05B1 LEU 18 HB2 -0.02 -0.02 0.10 -0.04 1.64 1.67 1f05B1 LEU 18 HB3 -0.05 0.19 0.17 -0.04 1.64 1.91 1f05B1 LEU 18 HG -0.05 0.07 -0.23 -0.04 1.64 1.39 1f05B1 LEU 18 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.86 1f05B1 LEU 18 HD23 -0.09 -0.03 -0.12 -0.04 0.89 0.60 1f05B1 LYS 19 H -0.11 0.35 -0.40 -0.55 8.42 7.71 1f05B1 LYS 19 HA -0.11 0.30 0.50 -0.75 4.32 4.26 1f05B1 LYS 19 HB2 -0.10 0.14 0.11 -0.04 1.87 1.98 1f05B1 LYS 19 HB3 -0.09 -0.03 0.13 -0.04 1.79 1.76 1f05B1 LYS 19 HG2 -0.07 -0.11 0.11 -0.04 1.46 1.34 1f05B1 LYS 19 HG3 -0.06 0.10 0.03 -0.04 1.46 1.49 1f05B1 LYS 19 HD2 -0.04 -0.07 -0.02 -0.04 1.69 1.52 1f05B1 LYS 19 HD3 -0.04 0.02 0.05 -0.04 1.68 1.66 1f05B1 LYS 19 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.92 1f05B1 LYS 19 HE3 -0.00 -0.14 -0.09 -0.04 2.99 2.72 1f05B1 GLN 20 H -0.38 0.43 -0.65 -0.55 8.47 7.32 1f05B1 GLN 20 HA -0.25 0.08 0.60 -0.75 4.36 4.04 1f05B1 GLN 20 HB2 -1.40 0.10 0.11 -0.04 2.15 0.91 1f05B1 GLN 20 HB3 -0.56 -0.09 0.05 -0.04 2.02 1.38 1f05B1 GLN 20 HG2 -0.23 -0.06 0.03 -0.04 2.40 2.09 1f05B1 GLN 20 HG3 -0.31 0.17 0.13 -0.04 2.39 2.34 1f05B1 GLN 20 HE21 -0.08 -0.06 0.00 -0.04 6.97 6.79 1f05B1 GLN 20 HE22 -0.12 -0.01 0.00 -0.04 7.69 7.52 1f05B1 PHE 21 H -0.37 0.26 -0.02 -0.55 8.34 7.66 1f05B1 PHE 21 HA -0.02 0.17 0.85 -0.75 4.62 4.86 1f05B1 PHE 21 HB2 -0.05 -0.08 0.04 -0.04 3.15 3.03 1f05B1 PHE 21 HB3 -0.03 -0.04 0.08 -0.04 3.06 3.02 1f05B1 PHE 21 HD2 -0.03 -0.01 -0.11 -0.04 7.28 7.10 1f05B1 PHE 21 HE2 -0.02 -0.01 -0.12 -0.04 7.38 7.19 1f05B1 PHE 21 HZ -0.02 0.00 0.00 -0.04 7.32 7.27 1f05B1 THR 22 H -0.03 0.61 0.17 -0.55 8.28 8.47 1f05B1 THR 22 HA -0.03 0.36 0.83 -0.75 4.39 4.79 1f05B1 THR 22 HB -0.02 -0.07 -0.10 -0.04 4.32 4.09 1f05B1 THR 22 HG23 -0.03 0.03 -0.50 -0.04 1.22 0.69 1f05B1 THR 23 H -0.28 0.72 0.29 -0.55 8.28 8.47 1f05B1 THR 23 HA -0.27 0.13 0.71 -0.75 4.39 4.21 1f05B1 THR 23 HB -1.85 -0.02 0.23 -0.04 4.32 2.64 1f05B1 THR 23 HG23 -0.57 -0.02 -0.11 -0.04 1.22 0.47 1f05B1 VAL 24 H -0.13 0.24 0.20 -0.55 8.24 8.00 1f05B1 VAL 24 HA -0.04 0.14 0.70 -0.75 4.13 4.17 1f05B1 VAL 24 HB -0.04 0.08 0.11 -0.04 2.12 2.23 1f05B1 VAL 24 HG13 -0.03 -0.03 -0.15 -0.04 0.97 0.72 1f05B1 VAL 24 HG23 -0.07 0.04 -0.10 -0.04 0.95 0.78 1f05B1 VAL 25 H 0.03 0.61 0.37 -0.55 8.24 8.70 1f05B1 VAL 25 HA 0.07 0.25 0.88 -0.75 4.13 4.58 1f05B1 VAL 25 HB 0.12 -0.11 -0.19 -0.04 2.12 1.90 1f05B1 VAL 25 HG13 0.09 -0.01 -0.64 -0.04 0.97 0.37 1f05B1 VAL 25 HG23 0.28 0.01 -0.33 -0.04 0.95 0.87 1f05B1 ALA 26 H 0.06 0.57 0.25 -0.55 8.40 8.73 1f05B1 ALA 26 HA 0.02 0.23 0.86 -0.75 4.34 4.70 1f05B1 ALA 26 HB3 0.08 0.02 0.01 -0.04 1.41 1.48 1f05B1 ASP 27 H 0.02 0.70 0.08 -0.55 8.40 8.65 1f05B1 ASP 27 HA 0.02 0.16 0.74 -0.75 4.63 4.80 1f05B1 ASP 27 HB2 0.03 0.01 -0.35 -0.04 2.71 2.36 1f05B1 ASP 27 HB3 0.01 -0.12 -0.12 -0.04 2.70 2.43 1f05B1 THR 28 H 0.01 0.70 0.26 -0.55 8.28 8.71 1f05B1 THR 28 HA -0.02 -0.06 0.43 -0.75 4.39 3.98 1f05B1 THR 28 HB 0.02 0.20 -0.07 -0.04 4.32 4.43 1f05B1 THR 28 HG23 0.07 0.03 -0.43 -0.04 1.22 0.84 1f05B1 GLY 29 H -0.09 0.08 0.17 -0.55 8.43 8.04 1f05B1 GLY 29 HA2 -0.09 0.29 0.78 -0.51 4.01 4.48 1f05B1 GLY 29 HA3 -0.32 0.01 0.23 -0.51 4.01 3.42 1f05B1 ASP 30 H -0.05 -0.06 0.02 -0.55 8.40 7.76 1f05B1 ASP 30 HA -0.27 0.16 0.54 -0.75 4.63 4.30 1f05B1 ASP 30 HB2 0.02 0.04 0.12 -0.04 2.71 2.85 1f05B1 ASP 30 HB3 0.03 -0.01 0.20 -0.04 2.70 2.87 1f05B1 PHE 31 H -0.17 0.51 0.04 -0.55 8.34 8.16 1f05B1 PHE 31 HA 0.07 0.05 0.20 -0.75 4.62 4.20 1f05B1 PHE 31 HB2 0.07 0.10 0.02 -0.04 3.15 3.29 1f05B1 PHE 31 HB3 0.03 0.06 -0.02 -0.04 3.06 3.09 1f05B1 PHE 31 HD2 0.07 0.07 -0.14 -0.04 7.28 7.24 1f05B1 PHE 31 HE2 -0.09 0.01 -0.03 -0.04 7.38 7.22 1f05B1 PHE 31 HZ 0.05 0.01 -0.02 -0.04 7.32 7.32 1f05B1 HIS 32 H -0.09 0.02 -0.51 -0.55 8.41 7.29 1f05B1 HIS 32 HA 0.11 0.20 0.52 -0.75 4.63 4.70 1f05B1 HIS 32 HB2 -0.04 -0.08 0.02 -0.04 3.26 3.12 1f05B1 HIS 32 HB3 -0.03 0.05 -0.02 -0.04 3.20 3.16 1f05B1 HIS 32 HD2 0.19 0.08 -0.12 -0.04 6.97 7.08 1f05B1 HIS 32 HE1 -0.31 0.06 -0.00 -0.04 7.75 7.45 1f05B1 ALA 33 H 0.13 0.28 -0.12 -0.55 8.40 8.14 1f05B1 ALA 33 HA 0.06 0.16 0.53 -0.75 4.34 4.34 1f05B1 ALA 33 HB3 0.11 0.00 0.07 -0.04 1.41 1.56 1f05B1 ILE 34 H 0.16 0.19 -0.69 -0.55 8.25 7.36 1f05B1 ILE 34 HA 0.19 0.02 0.36 -0.75 4.18 3.99 1f05B1 ILE 34 HB 0.18 0.24 0.12 -0.04 1.89 2.39 1f05B1 ILE 34 HG12 0.14 -0.06 -0.13 -0.04 1.49 1.39 1f05B1 ILE 34 HG13 0.17 -0.11 -0.16 -0.04 1.21 1.08 1f05B1 ILE 34 HG23 0.11 0.04 -0.21 -0.04 0.93 0.82 1f05B1 ILE 34 HD13 0.15 0.04 -0.09 -0.04 0.88 0.93 1f05B1 ASP 35 H 0.10 0.25 0.02 -0.55 8.40 8.21 1f05B1 ASP 35 HA 0.04 0.10 0.32 -0.75 4.63 4.33 1f05B1 ASP 35 HB2 0.03 0.10 0.16 -0.04 2.71 2.96 1f05B1 ASP 35 HB3 0.06 0.04 0.16 -0.04 2.70 2.92 1f05B1 GLU 36 H -0.10 0.08 -0.83 -0.55 8.60 7.20 1f05B1 GLU 36 HA -0.16 0.05 0.40 -0.75 4.29 3.82 1f05B1 GLU 36 HB2 -0.23 -0.05 0.04 -0.04 2.09 1.81 1f05B1 GLU 36 HB3 -0.47 0.14 0.01 -0.04 1.99 1.63 1f05B1 GLU 36 HG2 -1.47 0.01 -0.35 -0.04 2.34 0.49 1f05B1 GLU 36 HG3 -0.38 0.00 0.04 -0.04 2.34 1.96 1f05B1 TYR 37 H -0.06 0.74 -0.06 -0.55 8.29 8.35 1f05B1 TYR 37 HA 0.00 0.17 0.82 -0.75 4.56 4.80 1f05B1 TYR 37 HB2 0.01 0.03 -0.04 -0.04 3.06 3.03 1f05B1 TYR 37 HB3 -0.00 -0.07 0.01 -0.04 2.98 2.88 1f05B1 TYR 37 HD2 0.01 0.07 -0.04 -0.04 7.15 7.15 1f05B1 TYR 37 HE2 0.01 -0.04 -0.08 -0.04 6.85 6.71 1f05B1 LYS 38 H 0.04 0.18 -0.28 -0.55 8.42 7.80 1f05B1 LYS 38 HA 0.04 0.06 0.31 -0.75 4.32 3.98 1f05B1 LYS 38 HB2 0.02 0.04 -0.08 -0.04 1.87 1.80 1f05B1 LYS 38 HB3 0.01 -0.00 0.13 -0.04 1.79 1.89 1f05B1 LYS 38 HG2 0.00 0.04 -0.22 -0.04 1.46 1.24 1f05B1 LYS 38 HG3 0.00 -0.07 -0.05 -0.04 1.46 1.29 1f05B1 LYS 38 HD2 0.01 -0.03 0.05 -0.04 1.69 1.68 1f05B1 LYS 38 HD3 0.01 0.08 0.14 -0.04 1.68 1.87 1f05B1 LYS 38 HE2 -0.02 0.07 0.03 -0.04 2.99 3.04 1f05B1 LYS 38 HE3 -0.01 -0.08 0.01 -0.04 2.99 2.86 1f05B1 PRO 39 HA 0.03 0.13 0.48 -0.51 4.44 4.57 1f05B1 PRO 39 HB2 0.06 0.15 -0.09 -0.04 2.28 2.36 1f05B1 PRO 39 HB3 0.05 -0.11 -0.12 -0.04 2.02 1.80 1f05B1 PRO 39 HG2 0.11 -0.08 -0.11 -0.04 2.03 1.91 1f05B1 PRO 39 HG3 0.12 0.01 -0.27 -0.04 2.03 1.86 1f05B1 PRO 39 HD2 0.08 0.13 -0.08 -0.04 3.68 3.77 1f05B1 PRO 39 HD3 0.11 -0.01 -0.24 -0.04 3.65 3.47 1f05B1 GLN 40 H 0.01 0.54 0.34 -0.55 8.47 8.81 1f05B1 GLN 40 HA 0.02 0.14 0.65 -0.75 4.36 4.42 1f05B1 GLN 40 HB2 -0.05 0.03 0.13 -0.04 2.15 2.22 1f05B1 GLN 40 HB3 -0.01 -0.04 0.14 -0.04 2.02 2.06 1f05B1 GLN 40 HG2 0.01 -0.01 -0.04 -0.04 2.40 2.32 1f05B1 GLN 40 HG3 0.12 -0.07 -0.25 -0.04 2.39 2.15 1f05B1 GLN 40 HE21 0.04 0.06 -0.14 -0.04 6.97 6.89 1f05B1 GLN 40 HE22 0.08 -0.07 -0.11 -0.04 7.69 7.54 1f05B1 ASP 41 H 0.09 0.11 0.16 -0.55 8.40 8.22 1f05B1 ASP 41 HA 0.07 0.26 0.86 -0.75 4.63 5.06 1f05B1 ASP 41 HB2 0.20 -0.11 -0.06 -0.04 2.71 2.70 1f05B1 ASP 41 HB3 0.09 0.13 0.09 -0.04 2.70 2.97 1f05B1 ALA 42 H 0.05 0.76 0.37 -0.55 8.40 9.04 1f05B1 ALA 42 HA 0.06 0.07 0.85 -0.75 4.34 4.57 1f05B1 ALA 42 HB3 0.06 0.03 -0.04 -0.04 1.41 1.41 1f05B1 THR 43 H 0.04 0.66 0.38 -0.55 8.28 8.81 1f05B1 THR 43 HA 0.02 0.10 1.03 -0.75 4.39 4.79 1f05B1 THR 43 HB 0.02 -0.01 -0.03 -0.04 4.32 4.26 1f05B1 THR 43 HG23 0.04 0.01 -0.29 -0.04 1.22 0.94 1f05B1 THR 44 H -0.00 0.45 0.28 -0.55 8.28 8.46 1f05B1 THR 44 HA -0.07 0.01 0.64 -0.75 4.39 4.22 1f05B1 THR 44 HB -0.21 -0.17 0.04 -0.04 4.32 3.94 1f05B1 THR 44 HG23 -0.04 0.07 -0.26 -0.04 1.22 0.95 1f05B1 ASN 45 H -0.14 0.13 0.20 -0.55 8.53 8.17 1f05B1 ASN 45 HA -0.14 0.24 0.58 -0.75 4.76 4.69 1f05B1 ASN 45 HB2 -0.53 0.00 0.09 -0.04 2.88 2.41 1f05B1 ASN 45 HB3 -0.08 0.19 -0.04 -0.04 2.79 2.83 1f05B1 ASN 45 HD21 0.09 0.03 -0.12 -0.04 7.03 6.99 1f05B1 ASN 45 HD22 0.13 0.12 -0.20 -0.04 7.74 7.75 1f05B1 PRO 46 HA 0.11 0.13 0.35 -0.51 4.44 4.53 1f05B1 PRO 46 HB2 -0.10 0.01 0.04 -0.04 2.28 2.18 1f05B1 PRO 46 HB3 0.06 0.08 0.06 -0.04 2.02 2.19 1f05B1 PRO 46 HG2 -0.27 -0.01 -0.02 -0.04 2.03 1.70 1f05B1 PRO 46 HG3 0.02 0.18 -0.04 -0.04 2.03 2.14 1f05B1 PRO 46 HD2 -1.18 0.08 0.16 -0.04 3.68 2.70 1f05B1 PRO 46 HD3 -0.28 0.18 0.16 -0.04 3.65 3.67 1f05B1 SER 47 H -0.05 -0.02 -0.60 -0.55 8.46 7.25 1f05B1 SER 47 HA 0.09 0.19 0.60 -0.75 4.49 4.61 1f05B1 SER 47 HB2 0.39 0.03 0.01 -0.04 3.95 4.34 1f05B1 SER 47 HB3 0.25 -0.08 0.04 -0.04 3.93 4.09 1f05B1 LEU 48 H -0.04 0.04 0.03 -0.55 8.37 7.86 1f05B1 LEU 48 HA -0.07 0.09 0.45 -0.75 4.35 4.07 1f05B1 LEU 48 HB2 -0.14 -0.17 0.18 -0.04 1.64 1.47 1f05B1 LEU 48 HB3 -0.13 -0.04 0.01 -0.04 1.64 1.44 1f05B1 LEU 48 HG 0.01 -0.07 0.01 -0.04 1.64 1.55 1f05B1 LEU 48 HD13 -0.02 -0.00 -0.18 -0.04 0.93 0.68 1f05B1 LEU 48 HD23 -0.02 0.01 0.01 -0.04 0.89 0.85 1f05B1 ILE 49 H -0.30 0.51 -0.10 -0.55 8.25 7.81 1f05B1 ILE 49 HA -0.74 0.05 0.36 -0.75 4.18 3.10 1f05B1 ILE 49 HB -0.54 0.03 -0.04 -0.04 1.89 1.30 1f05B1 ILE 49 HG12 -0.58 0.01 -0.08 -0.04 1.49 0.80 1f05B1 ILE 49 HG13 -1.74 0.05 -0.10 -0.04 1.21 -0.63 1f05B1 ILE 49 HG23 -0.75 0.03 -0.16 -0.04 0.93 0.00 1f05B1 ILE 49 HD13 -0.67 0.01 -0.04 -0.04 0.88 0.14 1f05B1 LEU 50 H -0.14 0.21 -0.42 -0.55 8.37 7.47 1f05B1 LEU 50 HA -0.04 0.05 0.33 -0.75 4.35 3.93 1f05B1 LEU 50 HB2 0.01 0.10 0.19 -0.04 1.64 1.90 1f05B1 LEU 50 HB3 -0.01 0.17 0.24 -0.04 1.64 2.00 1f05B1 LEU 50 HG 0.01 0.00 -0.22 -0.04 1.64 1.39 1f05B1 LEU 50 HD13 0.03 0.00 -0.03 -0.04 0.93 0.89 1f05B1 LEU 50 HD23 0.04 -0.00 0.06 -0.04 0.89 0.95 1f05B1 ALA 51 H -0.07 0.40 -0.12 -0.55 8.40 8.06 1f05B1 ALA 51 HA -0.01 0.04 0.33 -0.75 4.34 3.94 1f05B1 ALA 51 HB3 -0.03 0.00 0.12 -0.04 1.41 1.46 1f05B1 ALA 52 H -0.20 0.66 -0.08 -0.55 8.40 8.24 1f05B1 ALA 52 HA -0.04 -0.08 0.31 -0.75 4.34 3.78 1f05B1 ALA 52 HB3 -0.60 -0.02 0.06 -0.04 1.41 0.81 1f05B1 ALA 53 H -0.13 0.77 -0.01 -0.55 8.40 8.48 1f05B1 ALA 53 HA 0.33 0.00 0.38 -0.75 4.34 4.30 1f05B1 ALA 53 HB3 0.10 -0.00 0.05 -0.04 1.41 1.52 1f05B1 GLN 54 H 0.04 0.44 -0.35 -0.55 8.47 8.05 1f05B1 GLN 54 HA 0.06 0.07 0.51 -0.75 4.36 4.25 1f05B1 GLN 54 HB2 0.03 0.15 0.12 -0.04 2.15 2.41 1f05B1 GLN 54 HB3 0.04 -0.09 0.12 -0.04 2.02 2.04 1f05B1 GLN 54 HG2 0.04 -0.02 0.01 -0.04 2.40 2.38 1f05B1 GLN 54 HG3 0.03 0.04 -0.02 -0.04 2.39 2.40 1f05B1 GLN 54 HE21 0.03 -0.05 -0.02 -0.04 6.97 6.88 1f05B1 GLN 54 HE22 0.03 0.01 0.00 -0.04 7.69 7.69 1f05B1 MET 55 H 0.15 0.47 -0.43 -0.55 8.47 8.11 1f05B1 MET 55 HA 0.06 0.14 0.70 -0.75 4.52 4.67 1f05B1 MET 55 HB2 0.37 0.24 0.20 -0.04 2.15 2.91 1f05B1 MET 55 HB3 0.10 -0.18 0.03 -0.04 2.03 1.94 1f05B1 MET 55 HG2 0.07 -0.01 0.02 -0.04 2.63 2.67 1f05B1 MET 55 HG3 0.09 0.18 -0.04 -0.04 2.56 2.76 1f05B1 MET 55 HE3 0.03 -0.02 -0.14 -0.04 2.10 1.93 1f05B1 PRO 56 HA 0.00 0.10 0.40 -0.51 4.44 4.43 1f05B1 PRO 56 HB2 -0.03 -0.03 0.11 -0.04 2.28 2.28 1f05B1 PRO 56 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 1f05B1 PRO 56 HG2 -0.00 0.03 0.12 -0.04 2.03 2.14 1f05B1 PRO 56 HG3 0.01 0.10 0.13 -0.04 2.03 2.23 1f05B1 PRO 56 HD2 0.01 0.02 0.23 -0.04 3.68 3.90 1f05B1 PRO 56 HD3 0.03 0.29 0.34 -0.04 3.65 4.27 1f05B1 ALA 57 H -0.11 0.10 -0.18 -0.55 8.40 7.66 1f05B1 ALA 57 HA -0.16 0.08 0.36 -0.75 4.34 3.86 1f05B1 ALA 57 HB3 -0.42 0.00 0.05 -0.04 1.41 1.00 1f05B1 TYR 58 H -0.07 0.49 -0.37 -0.55 8.29 7.78 1f05B1 TYR 58 HA -0.08 0.17 1.01 -0.75 4.56 4.91 1f05B1 TYR 58 HB2 0.09 0.25 0.06 -0.04 3.06 3.41 1f05B1 TYR 58 HB3 -0.16 -0.09 0.16 -0.04 2.98 2.84 1f05B1 TYR 58 HD2 -0.14 0.13 0.02 -0.04 7.15 7.12 1f05B1 TYR 58 HE2 -1.38 -0.00 -0.02 -0.04 6.85 5.40 1f05B1 GLN 59 H 0.01 0.60 -0.09 -0.55 8.47 8.43 1f05B1 GLN 59 HA 0.06 0.11 0.44 -0.75 4.36 4.22 1f05B1 GLN 59 HB2 0.01 0.06 0.11 -0.04 2.15 2.29 1f05B1 GLN 59 HB3 0.02 -0.05 0.09 -0.04 2.02 2.04 1f05B1 GLN 59 HG2 0.02 0.08 0.13 -0.04 2.40 2.59 1f05B1 GLN 59 HG3 0.02 -0.05 0.03 -0.04 2.39 2.35 1f05B1 GLN 59 HE21 0.08 0.34 -0.07 -0.04 6.97 7.28 1f05B1 GLN 59 HE22 0.06 -0.06 -0.95 -0.04 7.69 6.70 1f05B1 GLU 60 H 0.01 0.16 -0.43 -0.55 8.60 7.79 1f05B1 GLU 60 HA 0.01 0.08 0.42 -0.75 4.29 4.05 1f05B1 GLU 60 HB2 0.00 0.04 0.07 -0.04 2.09 2.17 1f05B1 GLU 60 HB3 0.02 0.02 0.04 -0.04 1.99 2.02 1f05B1 GLU 60 HG2 0.01 -0.00 -0.10 -0.04 2.34 2.20 1f05B1 GLU 60 HG3 0.01 -0.00 0.03 -0.04 2.34 2.34 1f05B1 LEU 61 H 0.00 0.26 -0.14 -0.55 8.37 7.94 1f05B1 LEU 61 HA -0.05 0.08 0.44 -0.75 4.35 4.07 1f05B1 LEU 61 HB2 -0.20 0.16 0.13 -0.04 1.64 1.68 1f05B1 LEU 61 HB3 -0.23 -0.02 0.01 -0.04 1.64 1.36 1f05B1 LEU 61 HG -0.03 -0.03 0.06 -0.04 1.64 1.60 1f05B1 LEU 61 HD13 -0.72 -0.00 -0.06 -0.04 0.93 0.10 1f05B1 LEU 61 HD23 -0.10 0.01 -0.04 -0.04 0.89 0.72 1f05B1 VAL 62 H 0.03 0.33 -0.25 -0.55 8.24 7.80 1f05B1 VAL 62 HA 0.07 0.01 0.42 -0.75 4.13 3.88 1f05B1 VAL 62 HB 0.05 0.16 0.15 -0.04 2.12 2.44 1f05B1 VAL 62 HG13 0.05 -0.01 -0.07 -0.04 0.97 0.90 1f05B1 VAL 62 HG23 0.12 0.07 0.07 -0.04 0.95 1.17 1f05B1 GLU 63 H 0.02 0.47 -0.15 -0.55 8.60 8.39 1f05B1 GLU 63 HA 0.01 0.04 0.42 -0.75 4.29 4.00 1f05B1 GLU 63 HB2 0.01 0.13 0.15 -0.04 2.09 2.33 1f05B1 GLU 63 HB3 0.00 -0.03 0.03 -0.04 1.99 1.95 1f05B1 GLU 63 HG2 0.01 0.18 0.10 -0.04 2.34 2.59 1f05B1 GLU 63 HG3 0.00 -0.03 0.03 -0.04 2.34 2.30 1f05B1 GLU 64 H 0.01 0.34 -0.33 -0.55 8.60 8.07 1f05B1 GLU 64 HA 0.02 0.05 0.47 -0.75 4.29 4.08 1f05B1 GLU 64 HB2 -0.01 0.10 0.11 -0.04 2.09 2.25 1f05B1 GLU 64 HB3 -0.00 -0.02 0.03 -0.04 1.99 1.96 1f05B1 GLU 64 HG2 0.00 -0.06 0.02 -0.04 2.34 2.26 1f05B1 GLU 64 HG3 -0.00 0.47 0.17 -0.04 2.34 2.93 1f05B1 ALA 65 H 0.02 0.49 -0.15 -0.55 8.40 8.22 1f05B1 ALA 65 HA 0.06 0.02 0.41 -0.75 4.34 4.07 1f05B1 ALA 65 HB3 0.06 0.09 0.13 -0.04 1.41 1.65 1f05B1 ILE 66 H 0.04 0.61 -0.12 -0.55 8.25 8.23 1f05B1 ILE 66 HA 0.01 -0.04 0.39 -0.75 4.18 3.80 1f05B1 ILE 66 HB -0.00 0.10 0.17 -0.04 1.89 2.12 1f05B1 ILE 66 HG12 -0.02 -0.07 0.00 -0.04 1.49 1.36 1f05B1 ILE 66 HG13 0.02 0.18 0.07 -0.04 1.21 1.44 1f05B1 ILE 66 HG23 -0.08 -0.00 -0.14 -0.04 0.93 0.67 1f05B1 ILE 66 HD13 -0.02 -0.01 -0.10 -0.04 0.88 0.71 1f05B1 ALA 67 H 0.03 0.53 -0.17 -0.55 8.40 8.24 1f05B1 ALA 67 HA -0.00 -0.02 0.36 -0.75 4.34 3.93 1f05B1 ALA 67 HB3 0.03 0.04 0.12 -0.04 1.41 1.55 1f05B1 TYR 68 H 0.15 0.40 -0.42 -0.55 8.29 7.87 1f05B1 TYR 68 HA -0.01 0.01 0.38 -0.75 4.56 4.19 1f05B1 TYR 68 HB2 -0.01 0.05 0.12 -0.04 3.06 3.18 1f05B1 TYR 68 HB3 -0.00 0.17 0.18 -0.04 2.98 3.29 1f05B1 TYR 68 HD2 -0.01 0.07 -0.10 -0.04 7.15 7.07 1f05B1 TYR 68 HE2 -0.02 -0.03 -0.02 -0.04 6.85 6.74 1f05B1 GLY 69 H 0.10 0.53 -0.04 -0.55 8.43 8.47 1f05B1 GLY 69 HA2 -0.09 -0.09 0.35 -0.51 4.01 3.67 1f05B1 GLY 69 HA3 0.03 0.12 0.34 -0.51 4.01 3.98 1f05B1 ARG 70 H -0.03 0.54 -0.10 -0.55 8.46 8.32 1f05B1 ARG 70 HA 0.03 -0.03 0.39 -0.75 4.34 3.98 1f05B1 ARG 70 HB2 -0.03 0.11 0.09 -0.04 1.90 2.03 1f05B1 ARG 70 HB3 -0.01 -0.05 0.01 -0.04 1.80 1.72 1f05B1 ARG 70 HG2 -0.10 -0.06 0.04 -0.04 1.67 1.51 1f05B1 ARG 70 HG3 -0.08 0.13 0.01 -0.04 1.67 1.69 1f05B1 ARG 70 HD2 -0.06 -0.02 -0.00 -0.04 3.22 3.10 1f05B1 ARG 70 HD3 -0.03 -0.04 0.02 -0.04 3.22 3.13 1f05B1 LYS 71 H -0.09 0.37 -0.36 -0.55 8.42 7.79 1f05B1 LYS 71 HA -0.05 -0.00 0.40 -0.75 4.32 3.91 1f05B1 LYS 71 HB2 -0.07 0.05 0.14 -0.04 1.87 1.95 1f05B1 LYS 71 HB3 -0.21 0.20 0.16 -0.04 1.79 1.89 1f05B1 LYS 71 HG2 -0.09 -0.02 -0.12 -0.04 1.46 1.18 1f05B1 LYS 71 HG3 -0.05 -0.06 0.06 -0.04 1.46 1.37 1f05B1 LYS 71 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.57 1f05B1 LYS 71 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 1f05B1 LYS 71 HE2 -0.13 0.13 0.06 -0.04 2.99 3.01 1f05B1 LYS 71 HE3 -0.09 -0.03 -0.02 -0.04 2.99 2.81 1f05B1 LEU 72 H -0.20 0.32 -0.12 -0.55 8.37 7.83 1f05B1 LEU 72 HA -0.10 0.02 0.48 -0.75 4.35 3.99 1f05B1 LEU 72 HB2 -0.12 0.08 0.07 -0.04 1.64 1.63 1f05B1 LEU 72 HB3 -0.09 -0.09 0.07 -0.04 1.64 1.49 1f05B1 LEU 72 HG -0.55 0.16 0.05 -0.04 1.64 1.26 1f05B1 LEU 72 HD13 -0.13 -0.04 -0.00 -0.04 0.93 0.71 1f05B1 LEU 72 HD23 -0.28 -0.03 -0.10 -0.04 0.89 0.43 1f05B1 GLY 73 H -0.03 0.28 -0.38 -0.55 8.43 7.75 1f05B1 GLY 73 HA2 0.02 0.09 0.30 -0.51 4.01 3.91 1f05B1 GLY 73 HA3 -0.01 0.02 0.41 -0.51 4.01 3.92 1f05B1 GLY 74 H -0.00 0.11 0.18 -0.55 8.43 8.17 1f05B1 GLY 74 HA2 -0.01 0.00 0.34 -0.51 4.01 3.82 1f05B1 GLY 74 HA3 -0.01 0.11 0.76 -0.51 4.01 4.36 1f05B1 SER 75 H -0.03 0.06 0.16 -0.55 8.46 8.11 1f05B1 SER 75 HA -0.09 0.20 0.47 -0.75 4.49 4.32 1f05B1 SER 75 HB2 -0.07 -0.02 0.19 -0.04 3.95 4.01 1f05B1 SER 75 HB3 -0.04 0.11 0.15 -0.04 3.93 4.10 1f05B1 GLN 76 H -0.20 0.18 0.16 -0.55 8.47 8.07 1f05B1 GLN 76 HA -0.48 0.19 0.39 -0.75 4.36 3.71 1f05B1 GLN 76 HB2 -0.22 -0.06 0.14 -0.04 2.15 1.97 1f05B1 GLN 76 HB3 -0.23 0.05 -0.02 -0.04 2.02 1.77 1f05B1 GLN 76 HG2 -2.13 0.09 0.03 -0.04 2.40 0.35 1f05B1 GLN 76 HG3 -0.64 -0.03 0.07 -0.04 2.39 1.76 1f05B1 GLN 76 HE21 -0.13 0.06 0.01 -0.04 6.97 6.87 1f05B1 GLN 76 HE22 -0.31 -0.02 0.03 -0.04 7.69 7.35 1f05B1 GLU 77 H -0.06 0.07 -0.13 -0.55 8.60 7.94 1f05B1 GLU 77 HA 0.02 0.12 0.35 -0.75 4.29 4.03 1f05B1 GLU 77 HB2 -0.01 0.03 0.06 -0.04 2.09 2.14 1f05B1 GLU 77 HB3 -0.01 -0.04 0.03 -0.04 1.99 1.92 1f05B1 GLU 77 HG2 0.01 0.02 -0.24 -0.04 2.34 2.08 1f05B1 GLU 77 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 1f05B1 ASP 78 H -0.01 -0.00 -0.45 -0.55 8.40 7.39 1f05B1 ASP 78 HA 0.01 0.03 0.44 -0.75 4.63 4.35 1f05B1 ASP 78 HB2 -0.01 0.03 0.12 -0.04 2.71 2.82 1f05B1 ASP 78 HB3 0.00 0.26 0.02 -0.04 2.70 2.95 1f05B1 GLN 79 H 0.06 0.62 -0.15 -0.55 8.47 8.44 1f05B1 GLN 79 HA 0.05 0.16 0.35 -0.75 4.36 4.17 1f05B1 GLN 79 HB2 0.35 0.00 -0.04 -0.04 2.15 2.42 1f05B1 GLN 79 HB3 0.19 -0.04 -0.22 -0.04 2.02 1.91 1f05B1 GLN 79 HG2 0.07 0.13 -0.16 -0.04 2.40 2.39 1f05B1 GLN 79 HG3 0.08 0.11 -0.42 -0.04 2.39 2.12 1f05B1 GLN 79 HE21 0.14 -0.06 -0.01 -0.04 6.97 7.00 1f05B1 GLN 79 HE22 0.04 0.44 -0.11 -0.04 7.69 8.03 1f05B1 ILE 80 H 0.12 0.37 -0.50 -0.55 8.25 7.69 1f05B1 ILE 80 HA 0.11 0.05 0.40 -0.75 4.18 3.99 1f05B1 ILE 80 HB 0.08 0.12 0.11 -0.04 1.89 2.15 1f05B1 ILE 80 HG12 0.27 0.40 0.08 -0.04 1.49 2.21 1f05B1 ILE 80 HG13 0.15 -0.12 -0.07 -0.04 1.21 1.13 1f05B1 ILE 80 HG23 0.08 -0.04 -0.05 -0.04 0.93 0.88 1f05B1 ILE 80 HD13 0.18 -0.02 -0.15 -0.04 0.88 0.86 1f05B1 LYS 81 H 0.05 0.40 -0.33 -0.55 8.42 7.98 1f05B1 LYS 81 HA 0.01 -0.03 0.46 -0.75 4.32 4.00 1f05B1 LYS 81 HB2 0.01 0.00 0.15 -0.04 1.87 1.99 1f05B1 LYS 81 HB3 0.01 0.25 0.24 -0.04 1.79 2.26 1f05B1 LYS 81 HG2 -0.01 -0.01 -0.27 -0.04 1.46 1.14 1f05B1 LYS 81 HG3 -0.03 -0.09 0.02 -0.04 1.46 1.32 1f05B1 LYS 81 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.59 1f05B1 LYS 81 HD3 -0.00 0.07 -0.01 -0.04 1.68 1.70 1f05B1 LYS 81 HE2 -0.02 0.03 -0.06 -0.04 2.99 2.90 1f05B1 LYS 81 HE3 -0.03 -0.07 -0.02 -0.04 2.99 2.82 1f05B1 ASN 82 H 0.04 0.48 -0.02 -0.55 8.53 8.49 1f05B1 ASN 82 HA 0.11 -0.01 0.40 -0.75 4.76 4.51 1f05B1 ASN 82 HB2 0.01 0.13 0.13 -0.04 2.88 3.11 1f05B1 ASN 82 HB3 0.08 0.02 -0.01 -0.04 2.79 2.83 1f05B1 ASN 82 HD21 -0.02 -0.04 -0.04 -0.04 7.03 6.90 1f05B1 ASN 82 HD22 -0.03 0.12 -0.01 -0.04 7.74 7.78 1f05B1 ALA 83 H 0.09 0.42 -0.35 -0.55 8.40 8.01 1f05B1 ALA 83 HA 0.16 0.20 0.45 -0.75 4.34 4.40 1f05B1 ALA 83 HB3 0.07 0.01 0.03 -0.04 1.41 1.48 1f05B1 ILE 84 H 0.07 0.63 -0.12 -0.55 8.25 8.28 1f05B1 ILE 84 HA 0.16 -0.01 0.40 -0.75 4.18 3.97 1f05B1 ILE 84 HB 0.01 0.12 0.21 -0.04 1.89 2.19 1f05B1 ILE 84 HG12 0.12 -0.05 -0.02 -0.04 1.49 1.50 1f05B1 ILE 84 HG13 0.08 0.20 0.10 -0.04 1.21 1.54 1f05B1 ILE 84 HG23 0.02 -0.04 -0.10 -0.04 0.93 0.76 1f05B1 ILE 84 HD13 0.06 -0.03 -0.08 -0.04 0.88 0.79 1f05B1 ASP 85 H 0.01 0.82 -0.05 -0.55 8.40 8.63 1f05B1 ASP 85 HA -0.16 -0.06 0.37 -0.75 4.63 4.03 1f05B1 ASP 85 HB2 0.02 0.09 0.14 -0.04 2.71 2.92 1f05B1 ASP 85 HB3 -0.05 -0.01 -0.06 -0.04 2.70 2.55 1f05B1 LYS 86 H 0.05 0.64 -0.25 -0.55 8.42 8.30 1f05B1 LYS 86 HA -0.20 0.00 0.41 -0.75 4.32 3.78 1f05B1 LYS 86 HB2 -0.21 0.09 0.15 -0.04 1.87 1.85 1f05B1 LYS 86 HB3 0.02 0.09 0.19 -0.04 1.79 2.05 1f05B1 LYS 86 HG2 -0.32 0.04 -0.01 -0.04 1.46 1.12 1f05B1 LYS 86 HG3 -0.18 -0.08 -0.13 -0.04 1.46 1.03 1f05B1 LYS 86 HD2 -0.41 -0.07 0.04 -0.04 1.69 1.20 1f05B1 LYS 86 HD3 -1.21 0.02 -0.00 -0.04 1.68 0.45 1f05B1 LYS 86 HE2 -0.24 -0.05 -0.06 -0.04 2.99 2.60 1f05B1 LYS 86 HE3 -0.34 0.06 -0.06 -0.04 2.99 2.62 1f05B1 LEU 87 H 0.10 0.68 -0.09 -0.55 8.37 8.52 1f05B1 LEU 87 HA 0.09 0.02 0.38 -0.75 4.35 4.09 1f05B1 LEU 87 HB2 0.15 0.09 0.11 -0.04 1.64 1.95 1f05B1 LEU 87 HB3 0.27 0.07 0.18 -0.04 1.64 2.12 1f05B1 LEU 87 HG 0.35 -0.08 -0.20 -0.04 1.64 1.68 1f05B1 LEU 87 HD13 0.20 -0.00 -0.08 -0.04 0.93 1.01 1f05B1 LEU 87 HD23 0.17 -0.01 -0.05 -0.04 0.89 0.96 1f05B1 PHE 88 H 0.45 0.65 -0.12 -0.55 8.34 8.77 1f05B1 PHE 88 HA 0.07 -0.09 0.34 -0.75 4.62 4.19 1f05B1 PHE 88 HB2 -0.03 0.23 0.16 -0.04 3.15 3.46 1f05B1 PHE 88 HB3 -0.01 -0.05 -0.06 -0.04 3.06 2.91 1f05B1 PHE 88 HD2 -0.01 0.09 0.02 -0.04 7.28 7.33 1f05B1 PHE 88 HE2 -0.06 -0.05 -0.06 -0.04 7.38 7.17 1f05B1 PHE 88 HZ -0.08 -0.11 -0.03 -0.04 7.32 7.06 1f05B1 VAL 89 H -0.01 0.54 -0.15 -0.55 8.24 8.07 1f05B1 VAL 89 HA -0.50 -0.03 0.32 -0.75 4.13 3.16 1f05B1 VAL 89 HB -0.28 0.11 0.13 -0.04 2.12 2.05 1f05B1 VAL 89 HG13 -0.57 0.00 -0.26 -0.04 0.97 0.11 1f05B1 VAL 89 HG23 -0.59 0.01 0.01 -0.04 0.95 0.34 1f05B1 LEU 90 H -0.05 0.74 -0.15 -0.55 8.37 8.36 1f05B1 LEU 90 HA -0.10 0.04 0.44 -0.75 4.35 3.97 1f05B1 LEU 90 HB2 -0.06 0.12 0.21 -0.04 1.64 1.87 1f05B1 LEU 90 HB3 -0.14 -0.10 0.01 -0.04 1.64 1.36 1f05B1 LEU 90 HG -0.10 0.20 -0.04 -0.04 1.64 1.66 1f05B1 LEU 90 HD13 -0.05 -0.04 -0.03 -0.04 0.93 0.77 1f05B1 LEU 90 HD23 -0.10 -0.01 -0.02 -0.04 0.89 0.71 1f05B1 PHE 91 H 0.16 0.64 0.00 -0.55 8.34 8.59 1f05B1 PHE 91 HA -0.03 -0.02 0.44 -0.75 4.62 4.25 1f05B1 PHE 91 HB2 -0.11 0.14 0.19 -0.04 3.15 3.33 1f05B1 PHE 91 HB3 -0.08 -0.07 -0.00 -0.04 3.06 2.88 1f05B1 PHE 91 HD2 -0.07 0.15 0.04 -0.04 7.28 7.35 1f05B1 PHE 91 HE2 -0.49 -0.01 -0.05 -0.04 7.38 6.79 1f05B1 PHE 91 HZ -0.13 0.07 -0.37 -0.04 7.32 6.85 1f05B1 GLY 92 H 0.14 0.65 -0.21 -0.55 8.43 8.48 1f05B1 GLY 92 HA2 0.13 -0.07 0.28 -0.51 4.01 3.84 1f05B1 GLY 92 HA3 0.33 0.06 0.23 -0.51 4.01 4.12 1f05B1 ALA 93 H 0.06 0.69 -0.06 -0.55 8.40 8.55 1f05B1 ALA 93 HA 0.06 0.03 0.37 -0.75 4.34 4.05 1f05B1 ALA 93 HB3 -0.01 0.02 0.10 -0.04 1.41 1.47 1f05B1 GLU 94 H -0.21 0.54 -0.14 -0.55 8.60 8.24 1f05B1 GLU 94 HA -0.33 0.03 0.42 -0.75 4.29 3.66 1f05B1 GLU 94 HB2 -0.88 0.09 0.19 -0.04 2.09 1.45 1f05B1 GLU 94 HB3 -2.14 -0.09 -0.02 -0.04 1.99 -0.30 1f05B1 GLU 94 HG2 -0.29 0.15 0.06 -0.04 2.34 2.22 1f05B1 GLU 94 HG3 -0.34 -0.11 0.01 -0.04 2.34 1.87 1f05B1 ILE 95 H -0.21 0.64 -0.10 -0.55 8.25 8.02 1f05B1 ILE 95 HA -0.04 -0.08 0.35 -0.75 4.18 3.66 1f05B1 ILE 95 HB 0.02 0.21 0.12 -0.04 1.89 2.20 1f05B1 ILE 95 HG12 0.18 -0.16 -0.03 -0.04 1.49 1.44 1f05B1 ILE 95 HG13 0.06 0.28 0.10 -0.04 1.21 1.61 1f05B1 ILE 95 HG23 0.05 -0.03 -0.22 -0.04 0.93 0.69 1f05B1 ILE 95 HD13 0.09 -0.05 -0.12 -0.04 0.88 0.75 1f05B1 LEU 96 H -0.04 0.55 -0.18 -0.55 8.37 8.15 1f05B1 LEU 96 HA -0.01 0.03 0.30 -0.75 4.35 3.92 1f05B1 LEU 96 HB2 -0.01 0.11 0.13 -0.04 1.64 1.83 1f05B1 LEU 96 HB3 -0.02 0.01 0.02 -0.04 1.64 1.61 1f05B1 LEU 96 HG -0.01 0.02 -0.01 -0.04 1.64 1.60 1f05B1 LEU 96 HD13 -0.06 -0.04 -0.10 -0.04 0.93 0.69 1f05B1 LEU 96 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.81 1f05B1 LYS 97 H -0.07 0.37 -0.33 -0.55 8.42 7.83 1f05B1 LYS 97 HA -0.02 0.05 0.45 -0.75 4.32 4.05 1f05B1 LYS 97 HB2 -0.07 0.13 0.10 -0.04 1.87 1.99 1f05B1 LYS 97 HB3 -0.02 -0.10 0.08 -0.04 1.79 1.71 1f05B1 LYS 97 HG2 -0.03 -0.04 0.04 -0.04 1.46 1.39 1f05B1 LYS 97 HG3 -0.07 0.24 0.08 -0.04 1.46 1.67 1f05B1 LYS 97 HD2 -0.09 -0.03 0.03 -0.04 1.69 1.57 1f05B1 LYS 97 HD3 -0.03 -0.06 0.01 -0.04 1.68 1.57 1f05B1 LYS 97 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.90 1f05B1 LYS 97 HE3 -0.06 0.02 -0.09 -0.04 2.99 2.81 1f05B1 LYS 98 H -0.01 0.47 -0.34 -0.55 8.42 7.98 1f05B1 LYS 98 HA 0.04 0.08 0.74 -0.75 4.32 4.42 1f05B1 LYS 98 HB2 0.08 0.13 0.11 -0.04 1.87 2.15 1f05B1 LYS 98 HB3 0.09 -0.21 0.13 -0.04 1.79 1.76 1f05B1 LYS 98 HG2 0.04 0.18 0.01 -0.04 1.46 1.65 1f05B1 LYS 98 HG3 0.24 -0.01 0.05 -0.04 1.46 1.70 1f05B1 LYS 98 HD2 0.12 -0.11 0.06 -0.04 1.69 1.72 1f05B1 LYS 98 HD3 0.07 0.12 -0.11 -0.04 1.68 1.71 1f05B1 LYS 98 HE2 0.20 0.02 -0.06 -0.04 2.99 3.10 1f05B1 LYS 98 HE3 0.33 -0.06 -0.02 -0.04 2.99 3.19 1f05B1 ILE 99 H 0.02 0.36 -0.16 -0.55 8.25 7.92 1f05B1 ILE 99 HA 0.03 0.22 0.98 -0.75 4.18 4.66 1f05B1 ILE 99 HB 0.04 0.14 -0.13 -0.04 1.89 1.90 1f05B1 ILE 99 HG12 0.02 0.08 -0.22 -0.04 1.49 1.33 1f05B1 ILE 99 HG13 0.02 0.11 -0.43 -0.04 1.21 0.87 1f05B1 ILE 99 HG23 0.06 -0.03 -0.38 -0.04 0.93 0.53 1f05B1 ILE 99 HD13 0.04 -0.04 -0.41 -0.04 0.88 0.43 1f05B1 PRO 100 HA 0.01 0.12 0.65 -0.51 4.44 4.71 1f05B1 PRO 100 HB2 0.02 -0.05 0.07 -0.04 2.28 2.28 1f05B1 PRO 100 HB3 0.01 -0.02 0.09 -0.04 2.02 2.06 1f05B1 PRO 100 HG2 0.03 0.04 0.18 -0.04 2.03 2.23 1f05B1 PRO 100 HG3 0.01 -0.01 0.09 -0.04 2.03 2.08 1f05B1 PRO 100 HD2 0.03 0.29 0.31 -0.04 3.68 4.27 1f05B1 PRO 100 HD3 0.02 0.09 0.18 -0.04 3.65 3.90 1f05B1 GLY 101 H 0.03 0.31 -0.00 -0.55 8.43 8.23 1f05B1 GLY 101 HA2 0.04 0.13 0.73 -0.51 4.01 4.40 1f05B1 GLY 101 HA3 0.06 -0.07 0.34 -0.51 4.01 3.83 1f05B1 ARG 102 H 0.06 0.01 0.12 -0.55 8.46 8.10 1f05B1 ARG 102 HA -0.01 0.40 0.94 -0.75 4.34 4.91 1f05B1 ARG 102 HB2 0.01 -0.15 -0.11 -0.04 1.90 1.61 1f05B1 ARG 102 HB3 -0.02 0.03 -0.27 -0.04 1.80 1.50 1f05B1 ARG 102 HG2 0.01 0.17 -0.14 -0.04 1.67 1.67 1f05B1 ARG 102 HG3 0.03 -0.09 -0.19 -0.04 1.67 1.37 1f05B1 ARG 102 HD2 0.01 -0.04 -0.23 -0.04 3.22 2.92 1f05B1 ARG 102 HD3 0.03 0.07 -0.07 -0.04 3.22 3.21 1f05B1 VAL 103 H -0.05 0.62 0.34 -0.55 8.24 8.60 1f05B1 VAL 103 HA 0.02 0.22 0.95 -0.75 4.13 4.56 1f05B1 VAL 103 HB -0.03 0.01 0.02 -0.04 2.12 2.08 1f05B1 VAL 103 HG13 0.05 -0.03 -0.17 -0.04 0.97 0.78 1f05B1 VAL 103 HG23 0.01 0.05 -0.20 -0.04 0.95 0.77 1f05B1 SER 104 H 0.02 0.22 0.20 -0.55 8.46 8.36 1f05B1 SER 104 HA 0.01 0.46 1.10 -0.75 4.49 5.30 1f05B1 SER 104 HB2 0.02 -0.20 0.25 -0.04 3.95 3.98 1f05B1 SER 104 HB3 0.02 -0.05 -0.03 -0.04 3.93 3.82 1f05B1 THR 105 H 0.05 0.66 0.32 -0.55 8.28 8.76 1f05B1 THR 105 HA 0.15 0.06 0.80 -0.75 4.39 4.64 1f05B1 THR 105 HB 0.19 0.01 0.04 -0.04 4.32 4.52 1f05B1 THR 105 HG23 0.31 0.00 -0.18 -0.04 1.22 1.32 1f05B1 GLU 106 H 0.17 0.10 0.03 -0.55 8.60 8.36 1f05B1 GLU 106 HA -0.00 0.21 0.98 -0.75 4.29 4.72 1f05B1 GLU 106 HB2 -0.05 0.02 0.05 -0.04 2.09 2.08 1f05B1 GLU 106 HB3 -0.04 -0.13 0.05 -0.04 1.99 1.82 1f05B1 GLU 106 HG2 -0.10 0.29 -0.13 -0.04 2.34 2.37 1f05B1 GLU 106 HG3 -0.05 0.11 -0.18 -0.04 2.34 2.17 1f05B1 VAL 107 H -0.05 0.47 0.25 -0.55 8.24 8.36 1f05B1 VAL 107 HA -0.15 0.10 0.53 -0.75 4.13 3.86 1f05B1 VAL 107 HB -0.08 -0.04 0.02 -0.04 2.12 1.98 1f05B1 VAL 107 HG13 -0.06 0.06 -0.04 -0.04 0.97 0.89 1f05B1 VAL 107 HG23 -0.06 0.05 -0.05 -0.04 0.95 0.85 1f05B1 ASP 108 H -0.15 0.16 0.11 -0.55 8.40 7.97 1f05B1 ASP 108 HA -0.07 0.03 0.33 -0.75 4.63 4.16 1f05B1 ASP 108 HB2 -0.10 0.13 0.14 -0.04 2.71 2.83 1f05B1 ASP 108 HB3 -0.04 -0.04 0.03 -0.04 2.70 2.60 1f05B1 ALA 109 H 0.01 0.16 0.11 -0.55 8.40 8.14 1f05B1 ALA 109 HA 0.02 0.11 0.47 -0.75 4.34 4.19 1f05B1 ALA 109 HB3 0.16 0.02 0.10 -0.04 1.41 1.65 1f05B1 ARG 110 H 0.03 0.09 -0.34 -0.55 8.46 7.69 1f05B1 ARG 110 HA 0.08 0.13 0.44 -0.75 4.34 4.23 1f05B1 ARG 110 HB2 0.03 0.01 -0.00 -0.04 1.90 1.90 1f05B1 ARG 110 HB3 0.05 0.06 0.10 -0.04 1.80 1.97 1f05B1 ARG 110 HG2 0.06 0.05 0.02 -0.04 1.67 1.76 1f05B1 ARG 110 HG3 0.06 -0.13 0.05 -0.04 1.67 1.60 1f05B1 ARG 110 HD2 0.04 0.03 0.00 -0.04 3.22 3.25 1f05B1 ARG 110 HD3 0.05 0.06 0.00 -0.04 3.22 3.29 1f05B1 LEU 111 H -0.00 0.41 -0.63 -0.55 8.37 7.60 1f05B1 LEU 111 HA 0.03 0.17 0.78 -0.75 4.35 4.58 1f05B1 LEU 111 HB2 -0.03 0.16 -0.07 -0.04 1.64 1.66 1f05B1 LEU 111 HB3 -0.02 -0.05 0.04 -0.04 1.64 1.57 1f05B1 LEU 111 HG -0.01 -0.10 -0.20 -0.04 1.64 1.29 1f05B1 LEU 111 HD13 -0.04 0.01 -0.13 -0.04 0.93 0.73 1f05B1 LEU 111 HD23 0.00 0.03 -0.14 -0.04 0.89 0.74 1f05B1 SER 112 H -0.04 0.47 -0.21 -0.55 8.46 8.13 1f05B1 SER 112 HA -0.17 0.01 0.31 -0.75 4.49 3.89 1f05B1 SER 112 HB2 -0.37 0.06 0.07 -0.04 3.95 3.66 1f05B1 SER 112 HB3 -0.61 -0.09 0.02 -0.04 3.93 3.21 1f05B1 PHE 113 H 0.09 0.16 -0.49 -0.55 8.34 7.55 1f05B1 PHE 113 HA 0.04 0.09 0.90 -0.75 4.62 4.90 1f05B1 PHE 113 HB2 0.03 0.07 -0.02 -0.04 3.15 3.19 1f05B1 PHE 113 HB3 0.04 0.00 0.15 -0.04 3.06 3.21 1f05B1 PHE 113 HD2 0.05 0.00 -0.03 -0.04 7.28 7.26 1f05B1 PHE 113 HE2 0.04 0.01 -0.04 -0.04 7.38 7.36 1f05B1 PHE 113 HZ 0.04 0.03 -0.04 -0.04 7.32 7.31 1f05B1 ASP 114 H 0.04 0.77 -0.21 -0.55 8.40 8.45 1f05B1 ASP 114 HA 0.07 0.16 0.90 -0.75 4.63 5.01 1f05B1 ASP 114 HB2 0.07 0.06 0.01 -0.04 2.71 2.80 1f05B1 ASP 114 HB3 0.03 0.03 0.24 -0.04 2.70 2.96 1f05B1 LYS 115 H 0.04 0.24 0.01 -0.55 8.42 8.16 1f05B1 LYS 115 HA -0.04 0.13 0.26 -0.75 4.32 3.92 1f05B1 LYS 115 HB2 0.01 -0.02 0.11 -0.04 1.87 1.93 1f05B1 LYS 115 HB3 0.00 -0.00 0.09 -0.04 1.79 1.84 1f05B1 LYS 115 HG2 -0.09 0.23 0.06 -0.04 1.46 1.62 1f05B1 LYS 115 HG3 -0.07 -0.00 -0.03 -0.04 1.46 1.32 1f05B1 LYS 115 HD2 -0.04 -0.07 -0.47 -0.04 1.69 1.08 1f05B1 LYS 115 HD3 -0.07 0.07 -0.26 -0.04 1.68 1.38 1f05B1 LYS 115 HE2 -0.01 -0.06 -0.11 -0.04 2.99 2.78 1f05B1 LYS 115 HE3 -0.01 0.05 -0.12 -0.04 2.99 2.87 1f05B1 ASP 116 H 0.01 0.13 -0.04 -0.55 8.40 7.95 1f05B1 ASP 116 HA -0.01 0.13 0.44 -0.75 4.63 4.43 1f05B1 ASP 116 HB2 0.01 -0.02 0.06 -0.04 2.71 2.71 1f05B1 ASP 116 HB3 -0.00 0.07 0.01 -0.04 2.70 2.74 1f05B1 ALA 117 H -0.00 0.09 -0.37 -0.55 8.40 7.57 1f05B1 ALA 117 HA -0.02 0.10 0.45 -0.75 4.34 4.12 1f05B1 ALA 117 HB3 -0.00 0.04 0.06 -0.04 1.41 1.46 1f05B1 MET 118 H -0.03 0.46 -0.14 -0.55 8.47 8.22 1f05B1 MET 118 HA -0.05 -0.00 0.38 -0.75 4.52 4.09 1f05B1 MET 118 HB2 -0.05 0.14 0.11 -0.04 2.15 2.31 1f05B1 MET 118 HB3 -0.06 -0.00 -0.06 -0.04 2.03 1.86 1f05B1 MET 118 HG2 -0.06 -0.06 -0.10 -0.04 2.63 2.38 1f05B1 MET 118 HG3 -0.04 0.19 -0.05 -0.04 2.56 2.62 1f05B1 MET 118 HE3 -0.08 0.07 -0.43 -0.04 2.10 1.62 1f05B1 VAL 119 H -0.05 0.36 -0.21 -0.55 8.24 7.80 1f05B1 VAL 119 HA -0.08 0.09 0.41 -0.75 4.13 3.80 1f05B1 VAL 119 HB -0.04 0.04 0.15 -0.04 2.12 2.23 1f05B1 VAL 119 HG13 -0.09 0.01 -0.14 -0.04 0.97 0.71 1f05B1 VAL 119 HG23 -0.04 0.08 0.05 -0.04 0.95 1.01 1f05B1 ALA 120 H -0.05 0.53 -0.05 -0.55 8.40 8.28 1f05B1 ALA 120 HA -0.08 0.07 0.39 -0.75 4.34 3.95 1f05B1 ALA 120 HB3 -0.03 0.01 0.10 -0.04 1.41 1.45 1f05B1 ARG 121 H -0.05 0.59 -0.20 -0.55 8.46 8.25 1f05B1 ARG 121 HA -0.05 0.03 0.42 -0.75 4.34 3.98 1f05B1 ARG 121 HB2 -0.05 0.06 0.12 -0.04 1.90 2.00 1f05B1 ARG 121 HB3 -0.06 0.06 0.10 -0.04 1.80 1.86 1f05B1 ARG 121 HG2 -0.08 -0.12 0.01 -0.04 1.67 1.43 1f05B1 ARG 121 HG3 -0.08 -0.00 -0.08 -0.04 1.67 1.46 1f05B1 ARG 121 HD2 -0.06 0.01 0.08 -0.04 3.22 3.21 1f05B1 ARG 121 HD3 -0.05 0.01 0.02 -0.04 3.22 3.16 1f05B1 ALA 122 H -0.07 0.46 -0.34 -0.55 8.40 7.90 1f05B1 ALA 122 HA -0.04 -0.02 0.41 -0.75 4.34 3.94 1f05B1 ALA 122 HB3 -0.06 0.05 0.09 -0.04 1.41 1.44 1f05B1 ARG 123 H -0.11 0.56 -0.10 -0.55 8.46 8.26 1f05B1 ARG 123 HA -0.09 0.05 0.37 -0.75 4.34 3.92 1f05B1 ARG 123 HB2 -0.11 0.09 0.12 -0.04 1.90 1.96 1f05B1 ARG 123 HB3 -0.11 -0.01 0.03 -0.04 1.80 1.67 1f05B1 ARG 123 HG2 -0.38 -0.01 0.02 -0.04 1.67 1.25 1f05B1 ARG 123 HG3 -0.26 0.34 0.09 -0.04 1.67 1.80 1f05B1 ARG 123 HD2 -0.81 -0.04 -0.09 -0.04 3.22 2.24 1f05B1 ARG 123 HD3 -0.21 -0.05 -0.04 -0.04 3.22 2.87 1f05B1 ARG 124 H -0.05 0.42 -0.33 -0.55 8.46 7.95 1f05B1 ARG 124 HA -0.02 0.02 0.40 -0.75 4.34 3.99 1f05B1 ARG 124 HB2 -0.03 0.02 0.10 -0.04 1.90 1.95 1f05B1 ARG 124 HB3 -0.04 0.17 0.21 -0.04 1.80 2.10 1f05B1 ARG 124 HG2 -0.02 -0.06 -0.03 -0.04 1.67 1.53 1f05B1 ARG 124 HG3 -0.02 -0.01 -0.26 -0.04 1.67 1.35 1f05B1 ARG 124 HD2 0.01 -0.03 0.06 -0.04 3.22 3.22 1f05B1 ARG 124 HD3 0.00 0.00 0.00 -0.04 3.22 3.19 1f05B1 LEU 125 H -0.02 0.52 -0.12 -0.55 8.37 8.21 1f05B1 LEU 125 HA -0.03 -0.00 0.39 -0.75 4.35 3.95 1f05B1 LEU 125 HB2 0.04 0.14 0.14 -0.04 1.64 1.92 1f05B1 LEU 125 HB3 0.12 -0.04 -0.04 -0.04 1.64 1.65 1f05B1 LEU 125 HG -0.06 0.11 0.06 -0.04 1.64 1.71 1f05B1 LEU 125 HD13 -0.03 -0.03 -0.15 -0.04 0.93 0.67 1f05B1 LEU 125 HD23 -0.09 -0.03 -0.02 -0.04 0.89 0.72 1f05B1 ILE 126 H 0.03 0.55 -0.18 -0.55 8.25 8.10 1f05B1 ILE 126 HA 0.15 0.01 0.33 -0.75 4.18 3.92 1f05B1 ILE 126 HB -0.01 0.12 0.14 -0.04 1.89 2.10 1f05B1 ILE 126 HG12 0.00 0.11 0.02 -0.04 1.49 1.58 1f05B1 ILE 126 HG13 -0.04 -0.01 -0.02 -0.04 1.21 1.10 1f05B1 ILE 126 HG23 -0.01 -0.01 -0.06 -0.04 0.93 0.81 1f05B1 ILE 126 HD13 -0.03 -0.02 -0.03 -0.04 0.88 0.76 1f05B1 GLU 127 H 0.02 0.40 -0.40 -0.55 8.60 8.07 1f05B1 GLU 127 HA 0.02 0.03 0.45 -0.75 4.29 4.04 1f05B1 GLU 127 HB2 0.00 0.10 0.13 -0.04 2.09 2.29 1f05B1 GLU 127 HB3 0.01 0.13 0.20 -0.04 1.99 2.28 1f05B1 GLU 127 HG2 0.01 -0.04 -0.01 -0.04 2.34 2.26 1f05B1 GLU 127 HG3 0.02 -0.02 -0.12 -0.04 2.34 2.18 1f05B1 LEU 128 H -0.01 0.57 0.03 -0.55 8.37 8.41 1f05B1 LEU 128 HA -0.06 0.00 0.36 -0.75 4.35 3.90 1f05B1 LEU 128 HB2 -0.14 0.10 0.17 -0.04 1.64 1.73 1f05B1 LEU 128 HB3 -0.24 -0.03 -0.04 -0.04 1.64 1.29 1f05B1 LEU 128 HG -0.02 0.02 0.04 -0.04 1.64 1.64 1f05B1 LEU 128 HD13 -0.05 -0.02 -0.15 -0.04 0.93 0.66 1f05B1 LEU 128 HD23 -0.17 -0.01 -0.01 -0.04 0.89 0.66 1f05B1 TYR 129 H 0.06 0.56 -0.25 -0.55 8.29 8.11 1f05B1 TYR 129 HA -0.04 0.00 0.36 -0.75 4.56 4.13 1f05B1 TYR 129 HB2 -0.02 0.09 0.07 -0.04 3.06 3.15 1f05B1 TYR 129 HB3 -0.02 0.06 -0.15 -0.04 2.98 2.83 1f05B1 TYR 129 HD2 -0.02 0.05 -0.14 -0.04 7.15 7.00 1f05B1 TYR 129 HE2 0.00 -0.06 -0.14 -0.04 6.85 6.61 1f05B1 LYS 130 H 0.09 0.42 -0.25 -0.55 8.42 8.13 1f05B1 LYS 130 HA 0.04 0.14 0.41 -0.75 4.32 4.16 1f05B1 LYS 130 HB2 0.03 0.05 0.19 -0.04 1.87 2.10 1f05B1 LYS 130 HB3 0.03 0.14 0.25 -0.04 1.79 2.16 1f05B1 LYS 130 HG2 0.01 -0.02 -0.16 -0.04 1.46 1.25 1f05B1 LYS 130 HG3 0.01 -0.04 0.03 -0.04 1.46 1.42 1f05B1 LYS 130 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1f05B1 LYS 130 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1f05B1 LYS 130 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1f05B1 LYS 130 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1f05B1 GLU 131 H 0.01 0.54 -0.18 -0.55 8.60 8.43 1f05B1 GLU 131 HA 0.01 0.00 0.46 -0.75 4.29 4.00 1f05B1 GLU 131 HB2 -0.02 0.11 0.16 -0.04 2.09 2.30 1f05B1 GLU 131 HB3 -0.01 -0.04 0.00 -0.04 1.99 1.89 1f05B1 GLU 131 HG2 0.03 -0.04 0.03 -0.04 2.34 2.32 1f05B1 GLU 131 HG3 0.02 -0.02 0.02 -0.04 2.34 2.31 1f05B1 ALA 132 H 0.00 0.36 -0.53 -0.55 8.40 7.69 1f05B1 ALA 132 HA -0.02 0.08 0.64 -0.75 4.34 4.29 1f05B1 ALA 132 HB3 -0.03 -0.01 0.11 -0.04 1.41 1.44 1f05B1 GLY 133 H 0.01 0.45 -0.54 -0.55 8.43 7.81 1f05B1 GLY 133 HA2 0.01 0.01 0.27 -0.51 4.01 3.79 1f05B1 GLY 133 HA3 0.01 0.01 0.39 -0.51 4.01 3.91 1f05B1 ILE 134 H 0.06 0.52 -0.21 -0.55 8.25 8.07 1f05B1 ILE 134 HA 0.01 0.11 0.72 -0.75 4.18 4.26 1f05B1 ILE 134 HB 0.17 -0.08 -0.08 -0.04 1.89 1.86 1f05B1 ILE 134 HG12 0.09 0.10 -0.21 -0.04 1.49 1.43 1f05B1 ILE 134 HG13 0.20 -0.09 -0.05 -0.04 1.21 1.23 1f05B1 ILE 134 HG23 -0.08 0.03 -0.15 -0.04 0.93 0.69 1f05B1 ILE 134 HD13 0.02 0.02 -0.12 -0.04 0.88 0.76 1f05B1 SER 135 H -0.02 0.16 0.12 -0.55 8.46 8.18 1f05B1 SER 135 HA -0.02 0.14 0.55 -0.75 4.49 4.40 1f05B1 SER 135 HB2 -0.01 0.10 0.08 -0.04 3.95 4.08 1f05B1 SER 135 HB3 -0.02 0.03 0.10 -0.04 3.93 3.99 1f05B1 LYS 136 H -0.05 0.19 0.18 -0.55 8.42 8.19 1f05B1 LYS 136 HA -0.12 0.11 0.45 -0.75 4.32 4.00 1f05B1 LYS 136 HB2 -0.12 -0.01 0.17 -0.04 1.87 1.87 1f05B1 LYS 136 HB3 -0.06 0.04 0.15 -0.04 1.79 1.87 1f05B1 LYS 136 HG2 -0.07 -0.08 0.14 -0.04 1.46 1.41 1f05B1 LYS 136 HG3 -0.15 0.04 -0.06 -0.04 1.46 1.24 1f05B1 LYS 136 HD2 -0.15 0.07 0.03 -0.04 1.69 1.60 1f05B1 LYS 136 HD3 -0.06 -0.06 0.03 -0.04 1.68 1.55 1f05B1 LYS 136 HE2 -0.06 0.13 0.05 -0.04 2.99 3.06 1f05B1 LYS 136 HE3 -0.05 -0.11 0.05 -0.04 2.99 2.83 1f05B1 ASP 137 H -0.05 0.04 -0.28 -0.55 8.40 7.57 1f05B1 ASP 137 HA 0.01 0.10 0.40 -0.75 4.63 4.39 1f05B1 ASP 137 HB2 -0.00 0.01 -0.03 -0.04 2.71 2.64 1f05B1 ASP 137 HB3 0.03 0.05 0.07 -0.04 2.70 2.81 1f05B1 ARG 138 H -0.07 0.31 -0.65 -0.55 8.46 7.49 1f05B1 ARG 138 HA -0.03 0.18 0.62 -0.75 4.34 4.36 1f05B1 ARG 138 HB2 -0.10 0.15 0.03 -0.04 1.90 1.93 1f05B1 ARG 138 HB3 -0.08 -0.00 0.12 -0.04 1.80 1.80 1f05B1 ARG 138 HG2 -0.02 -0.12 -0.18 -0.04 1.67 1.30 1f05B1 ARG 138 HG3 -0.03 -0.09 0.01 -0.04 1.67 1.52 1f05B1 ARG 138 HD2 -0.02 0.25 0.08 -0.04 3.22 3.50 1f05B1 ARG 138 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.15 1f05B1 ILE 139 H -0.11 0.59 -0.23 -0.55 8.25 7.96 1f05B1 ILE 139 HA -0.17 0.25 1.24 -0.75 4.18 4.75 1f05B1 ILE 139 HB -0.19 0.01 0.06 -0.04 1.89 1.72 1f05B1 ILE 139 HG12 -0.36 0.06 -0.20 -0.04 1.49 0.95 1f05B1 ILE 139 HG13 -0.81 -0.04 -0.15 -0.04 1.21 0.17 1f05B1 ILE 139 HG23 -0.19 -0.03 -0.20 -0.04 0.93 0.47 1f05B1 ILE 139 HD13 -0.88 0.05 -0.27 -0.04 0.88 -0.26 1f05B1 LEU 140 H -0.06 0.59 0.29 -0.55 8.37 8.65 1f05B1 LEU 140 HA 0.01 0.35 0.74 -0.75 4.35 4.69 1f05B1 LEU 140 HB2 -0.01 0.01 -0.12 -0.04 1.64 1.48 1f05B1 LEU 140 HB3 -0.01 -0.13 -0.29 -0.04 1.64 1.17 1f05B1 LEU 140 HG -0.01 0.07 -0.45 -0.04 1.64 1.21 1f05B1 LEU 140 HD13 -0.06 -0.02 -0.28 -0.04 0.93 0.53 1f05B1 LEU 140 HD23 0.01 0.05 -0.30 -0.04 0.89 0.61 1f05B1 ILE 141 H -0.01 0.68 0.25 -0.55 8.25 8.62 1f05B1 ILE 141 HA 0.01 0.24 0.80 -0.75 4.18 4.48 1f05B1 ILE 141 HB -0.02 -0.02 0.07 -0.04 1.89 1.88 1f05B1 ILE 141 HG12 -0.02 0.10 -0.06 -0.04 1.49 1.47 1f05B1 ILE 141 HG13 -0.02 -0.01 -0.05 -0.04 1.21 1.08 1f05B1 ILE 141 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.73 1f05B1 ILE 141 HD13 0.04 -0.01 -0.07 -0.04 0.88 0.81 1f05B1 LYS 142 H 0.01 0.58 0.14 -0.55 8.42 8.60 1f05B1 LYS 142 HA -0.01 0.34 0.72 -0.75 4.32 4.61 1f05B1 LYS 142 HB2 -0.00 -0.07 -0.16 -0.04 1.87 1.60 1f05B1 LYS 142 HB3 -0.02 -0.10 -0.12 -0.04 1.79 1.52 1f05B1 LYS 142 HG2 0.02 0.12 -0.07 -0.04 1.46 1.49 1f05B1 LYS 142 HG3 0.01 0.02 -0.16 -0.04 1.46 1.29 1f05B1 LYS 142 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 1f05B1 LYS 142 HD3 0.05 -0.12 -0.08 -0.04 1.68 1.49 1f05B1 LYS 142 HE2 0.06 0.01 -0.12 -0.04 2.99 2.90 1f05B1 LYS 142 HE3 0.02 0.01 -0.03 -0.04 2.99 2.96 1f05B1 LEU 143 H -0.03 0.47 0.24 -0.55 8.37 8.50 1f05B1 LEU 143 HA -0.05 0.13 0.89 -0.75 4.35 4.57 1f05B1 LEU 143 HB2 -0.07 -0.00 -0.07 -0.04 1.64 1.45 1f05B1 LEU 143 HB3 -0.08 -0.02 0.03 -0.04 1.64 1.53 1f05B1 LEU 143 HG -0.05 0.08 -0.42 -0.04 1.64 1.20 1f05B1 LEU 143 HD13 -0.07 0.01 -0.14 -0.04 0.93 0.68 1f05B1 LEU 143 HD23 -0.06 0.05 -0.16 -0.04 0.89 0.68 1f05B1 SER 144 H -0.06 0.13 0.12 -0.55 8.46 8.10 1f05B1 SER 144 HA -0.03 0.07 0.40 -0.75 4.49 4.18 1f05B1 SER 144 HB2 -0.13 -0.05 0.15 -0.04 3.95 3.87 1f05B1 SER 144 HB3 -0.08 0.04 0.03 -0.04 3.93 3.88 1f05B1 SER 145 H -0.08 0.41 0.14 -0.55 8.46 8.39 1f05B1 SER 145 HA -0.11 0.15 0.57 -0.75 4.49 4.35 1f05B1 SER 145 HB2 -0.07 0.09 -0.04 -0.04 3.95 3.89 1f05B1 SER 145 HB3 -0.06 -0.10 0.07 -0.04 3.93 3.79 1f05B1 THR 146 H -0.12 0.35 -0.29 -0.55 8.28 7.67 1f05B1 THR 146 HA 0.03 0.17 0.64 -0.75 4.39 4.48 1f05B1 THR 146 HB -0.00 -0.07 0.13 -0.04 4.32 4.33 1f05B1 THR 146 HG23 -0.39 0.01 -0.09 -0.04 1.22 0.71 1f05B1 TRP 147 H 0.34 0.19 0.12 -0.55 7.97 8.08 1f05B1 TRP 147 HA -0.43 0.13 0.34 -0.75 4.62 3.90 1f05B1 TRP 147 HB2 0.12 0.04 0.11 -0.04 3.23 3.46 1f05B1 TRP 147 HB3 0.06 -0.02 0.13 -0.04 3.23 3.36 1f05B1 TRP 147 HD1 0.01 0.01 -0.13 -0.04 7.22 7.07 1f05B1 TRP 147 HE1 -0.02 0.04 -0.02 -0.04 10.20 10.16 1f05B1 TRP 147 HE3 -1.53 -0.02 -0.06 -0.04 7.59 5.93 1f05B1 TRP 147 HZ2 -0.04 0.01 -0.01 -0.04 7.44 7.35 1f05B1 TRP 147 HZ3 -0.38 0.05 -0.13 -0.04 7.13 6.63 1f05B1 TRP 147 HH2 -0.12 0.17 -0.12 -0.04 7.19 7.08 1f05B1 GLU 148 H 0.13 0.12 -0.12 -0.55 8.60 8.18 1f05B1 GLU 148 HA -0.15 0.11 0.44 -0.75 4.29 3.93 1f05B1 GLU 148 HB2 -0.01 -0.00 -0.24 -0.04 2.09 1.80 1f05B1 GLU 148 HB3 0.08 0.02 0.03 -0.04 1.99 2.09 1f05B1 GLU 148 HG2 -0.00 0.13 0.14 -0.04 2.34 2.56 1f05B1 GLU 148 HG3 0.13 -0.02 -0.05 -0.04 2.34 2.36 1f05B1 GLY 149 H -0.13 0.07 -0.27 -0.55 8.43 7.56 1f05B1 GLY 149 HA2 -0.12 0.03 0.40 -0.51 4.01 3.81 1f05B1 GLY 149 HA3 -0.14 0.29 0.35 -0.51 4.01 4.00 1f05B1 ILE 150 H -0.28 0.53 -0.24 -0.55 8.25 7.72 1f05B1 ILE 150 HA -0.23 0.06 0.38 -0.75 4.18 3.63 1f05B1 ILE 150 HB -0.63 0.08 0.05 -0.04 1.89 1.35 1f05B1 ILE 150 HG12 -0.21 -0.01 -0.11 -0.04 1.49 1.11 1f05B1 ILE 150 HG13 -0.23 0.09 -0.14 -0.04 1.21 0.89 1f05B1 ILE 150 HG23 -0.42 -0.01 -0.26 -0.04 0.93 0.20 1f05B1 ILE 150 HD13 -0.32 -0.03 -0.20 -0.04 0.88 0.28 1f05B1 GLN 151 H -0.51 0.43 -0.16 -0.55 8.47 7.69 1f05B1 GLN 151 HA -0.39 0.09 0.47 -0.75 4.36 3.78 1f05B1 GLN 151 HB2 -0.33 0.00 0.15 -0.04 2.15 1.94 1f05B1 GLN 151 HB3 -0.24 -0.02 0.03 -0.04 2.02 1.75 1f05B1 GLN 151 HG2 -1.43 0.21 0.05 -0.04 2.40 1.19 1f05B1 GLN 151 HG3 -0.48 -0.07 -0.00 -0.04 2.39 1.79 1f05B1 GLN 151 HE21 -0.82 0.08 -0.08 -0.04 6.97 6.11 1f05B1 GLN 151 HE22 -1.87 -0.02 -0.08 -0.04 7.69 5.67 1f05B1 ALA 152 H -0.19 0.47 -0.30 -0.55 8.40 7.84 1f05B1 ALA 152 HA -0.08 -0.01 0.40 -0.75 4.34 3.90 1f05B1 ALA 152 HB3 -0.09 0.02 0.07 -0.04 1.41 1.38 1f05B1 GLY 153 H -0.15 0.45 -0.27 -0.55 8.43 7.92 1f05B1 GLY 153 HA2 -0.07 0.01 0.33 -0.51 4.01 3.77 1f05B1 GLY 153 HA3 -0.10 0.03 0.28 -0.51 4.01 3.70 1f05B1 LYS 154 H -0.16 0.53 -0.12 -0.55 8.42 8.11 1f05B1 LYS 154 HA -0.08 0.21 0.38 -0.75 4.32 4.07 1f05B1 LYS 154 HB2 -0.18 0.00 0.18 -0.04 1.87 1.83 1f05B1 LYS 154 HB3 -0.16 0.01 0.21 -0.04 1.79 1.80 1f05B1 LYS 154 HG2 -0.07 -0.06 -0.19 -0.04 1.46 1.10 1f05B1 LYS 154 HG3 -0.08 0.18 0.08 -0.04 1.46 1.60 1f05B1 LYS 154 HD2 -0.13 0.02 0.03 -0.04 1.69 1.57 1f05B1 LYS 154 HD3 -0.14 -0.10 0.03 -0.04 1.68 1.43 1f05B1 LYS 154 HE2 -0.03 -0.07 -0.01 -0.04 2.99 2.84 1f05B1 LYS 154 HE3 -0.04 -0.04 -0.03 -0.04 2.99 2.84 1f05B1 GLU 155 H -0.08 0.55 -0.16 -0.55 8.60 8.36 1f05B1 GLU 155 HA -0.02 -0.00 0.40 -0.75 4.29 3.92 1f05B1 GLU 155 HB2 -0.03 -0.00 0.12 -0.04 2.09 2.14 1f05B1 GLU 155 HB3 -0.01 0.06 0.14 -0.04 1.99 2.15 1f05B1 GLU 155 HG2 0.12 0.01 -0.20 -0.04 2.34 2.23 1f05B1 GLU 155 HG3 0.02 -0.01 0.04 -0.04 2.34 2.35 1f05B1 LEU 156 H -0.01 0.70 -0.08 -0.55 8.37 8.44 1f05B1 LEU 156 HA 0.15 -0.05 0.42 -0.75 4.35 4.12 1f05B1 LEU 156 HB2 -0.02 0.12 0.16 -0.04 1.64 1.86 1f05B1 LEU 156 HB3 -0.00 0.04 -0.03 -0.04 1.64 1.60 1f05B1 LEU 156 HG -0.03 -0.01 0.04 -0.04 1.64 1.60 1f05B1 LEU 156 HD13 -0.05 -0.02 -0.19 -0.04 0.93 0.62 1f05B1 LEU 156 HD23 -0.10 0.00 0.01 -0.04 0.89 0.75 1f05B1 GLU 157 H 0.00 0.61 -0.10 -0.55 8.60 8.56 1f05B1 GLU 157 HA 0.06 0.04 0.43 -0.75 4.29 4.07 1f05B1 GLU 157 HB2 -0.00 0.13 0.16 -0.04 2.09 2.34 1f05B1 GLU 157 HB3 0.03 -0.00 0.02 -0.04 1.99 2.00 1f05B1 GLU 157 HG2 0.02 0.06 0.14 -0.04 2.34 2.52 1f05B1 GLU 157 HG3 -0.02 -0.04 -0.02 -0.04 2.34 2.22 1f05B1 GLU 158 H -0.01 0.59 0.05 -0.55 8.60 8.69 1f05B1 GLU 158 HA -0.01 0.12 0.58 -0.75 4.29 4.22 1f05B1 GLU 158 HB2 -0.03 -0.01 0.12 -0.04 2.09 2.13 1f05B1 GLU 158 HB3 -0.03 -0.06 0.03 -0.04 1.99 1.89 1f05B1 GLU 158 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.29 1f05B1 GLU 158 HG3 -0.02 0.13 0.10 -0.04 2.34 2.51 1f05B1 GLN 159 H -0.02 0.71 0.10 -0.55 8.47 8.72 1f05B1 GLN 159 HA -0.15 0.17 0.85 -0.75 4.36 4.47 1f05B1 GLN 159 HB2 -0.18 0.07 0.07 -0.04 2.15 2.06 1f05B1 GLN 159 HB3 -0.35 -0.06 0.09 -0.04 2.02 1.65 1f05B1 GLN 159 HG2 -0.04 0.01 0.08 -0.04 2.40 2.41 1f05B1 GLN 159 HG3 -0.06 -0.09 0.02 -0.04 2.39 2.22 1f05B1 GLN 159 HE21 -0.04 0.02 -0.11 -0.04 6.97 6.80 1f05B1 GLN 159 HE22 -0.04 -0.03 -0.13 -0.04 7.69 7.45 1f05B1 HIS 160 H 0.03 0.27 -0.08 -0.55 8.41 8.09 1f05B1 HIS 160 HA -0.02 0.23 1.01 -0.75 4.63 5.10 1f05B1 HIS 160 HB2 -0.03 0.04 0.09 -0.04 3.26 3.32 1f05B1 HIS 160 HB3 -0.03 -0.03 0.12 -0.04 3.20 3.21 1f05B1 HIS 160 HD2 -0.02 0.01 -0.02 -0.04 6.97 6.90 1f05B1 HIS 160 HE1 -0.02 -0.08 -0.11 -0.04 7.75 7.50 1f05B1 GLY 161 H 0.01 0.19 -0.12 -0.55 8.43 7.97 1f05B1 GLY 161 HA2 0.01 0.17 0.37 -0.51 4.01 4.05 1f05B1 GLY 161 HA3 -0.03 -0.02 0.39 -0.51 4.01 3.85 1f05B1 ILE 162 H 0.01 0.58 -0.19 -0.55 8.25 8.10 1f05B1 ILE 162 HA -0.19 0.14 0.82 -0.75 4.18 4.20 1f05B1 ILE 162 HB -0.01 -0.08 -0.02 -0.04 1.89 1.73 1f05B1 ILE 162 HG12 -0.06 0.02 -0.07 -0.04 1.49 1.34 1f05B1 ILE 162 HG13 0.00 0.21 -0.30 -0.04 1.21 1.09 1f05B1 ILE 162 HG23 -0.05 -0.02 -0.22 -0.04 0.93 0.61 1f05B1 ILE 162 HD13 -0.07 -0.03 -0.09 -0.04 0.88 0.66 1f05B1 HIS 163 H -0.23 0.26 0.13 -0.55 8.41 8.02 1f05B1 HIS 163 HA -0.03 0.02 0.63 -0.75 4.63 4.50 1f05B1 HIS 163 HB2 -0.04 0.25 0.19 -0.04 3.26 3.62 1f05B1 HIS 163 HB3 -0.04 -0.05 0.03 -0.04 3.20 3.10 1f05B1 HIS 163 HD2 -0.03 0.08 0.02 -0.04 6.97 6.99 1f05B1 HIS 163 HE1 -0.01 0.00 -0.05 -0.04 7.75 7.65 1f05B1 CYS 164 H 0.04 0.05 0.27 -0.55 8.50 8.31 1f05B1 CYS 164 HA -0.00 0.20 1.16 -0.75 4.58 5.19 1f05B1 CYS 164 HB2 -0.03 -0.09 0.07 -0.04 2.97 2.88 1f05B1 CYS 164 HB3 -0.03 -0.00 0.01 -0.04 2.97 2.90 1f05B1 ASN 165 H -0.02 0.75 0.03 -0.55 8.53 8.74 1f05B1 ASN 165 HA -0.03 0.28 0.66 -0.75 4.76 4.92 1f05B1 ASN 165 HB2 -0.02 0.07 -0.31 -0.04 2.88 2.58 1f05B1 ASN 165 HB3 -0.01 -0.09 -0.19 -0.04 2.79 2.46 1f05B1 ASN 165 HD21 0.01 -0.03 -0.24 -0.04 7.03 6.73 1f05B1 ASN 165 HD22 -0.01 0.07 -0.22 -0.04 7.74 7.53 1f05B1 MET 166 H -0.04 0.72 0.16 -0.55 8.47 8.76 1f05B1 MET 166 HA -0.05 0.07 0.57 -0.75 4.52 4.36 1f05B1 MET 166 HB2 -0.05 -0.01 0.16 -0.04 2.15 2.21 1f05B1 MET 166 HB3 -0.08 -0.04 -0.06 -0.04 2.03 1.82 1f05B1 MET 166 HG2 -0.06 0.10 -0.04 -0.04 2.63 2.58 1f05B1 MET 166 HG3 -0.10 -0.02 -0.05 -0.04 2.56 2.34 1f05B1 MET 166 HE3 -0.12 0.01 -0.42 -0.04 2.10 1.53 1f05B1 THR 167 H -0.03 0.64 0.30 -0.55 8.28 8.64 1f05B1 THR 167 HA -0.02 0.23 0.96 -0.75 4.39 4.81 1f05B1 THR 167 HB 0.08 0.10 -0.12 -0.04 4.32 4.34 1f05B1 THR 167 HG23 0.05 0.02 -0.22 -0.04 1.22 1.03 1f05B1 LEU 168 H -0.46 0.20 0.13 -0.55 8.37 7.70 1f05B1 LEU 168 HA -1.27 0.02 0.29 -0.75 4.35 2.64 1f05B1 LEU 168 HB2 -0.12 0.01 -0.08 -0.04 1.64 1.41 1f05B1 LEU 168 HB3 -0.06 0.00 0.26 -0.04 1.64 1.80 1f05B1 LEU 168 HG -0.02 -0.02 -0.08 -0.04 1.64 1.48 1f05B1 LEU 168 HD13 0.01 0.03 -0.13 -0.04 0.93 0.80 1f05B1 LEU 168 HD23 -0.47 0.02 0.03 -0.04 0.89 0.43 1f05B1 LEU 169 H -0.45 0.23 -0.22 -0.55 8.37 7.38 1f05B1 LEU 169 HA -0.14 0.09 0.65 -0.75 4.35 4.19 1f05B1 LEU 169 HB2 -0.12 0.10 -0.27 -0.04 1.64 1.31 1f05B1 LEU 169 HB3 -0.15 -0.03 -0.13 -0.04 1.64 1.29 1f05B1 LEU 169 HG -0.04 -0.09 -0.17 -0.04 1.64 1.30 1f05B1 LEU 169 HD13 -0.04 0.02 -0.24 -0.04 0.93 0.63 1f05B1 LEU 169 HD23 -0.05 -0.01 -0.36 -0.04 0.89 0.43 1f05B1 PHE 170 H 0.11 0.06 0.18 -0.55 8.34 8.14 1f05B1 PHE 170 HA -0.01 0.29 1.09 -0.75 4.62 5.24 1f05B1 PHE 170 HB2 -0.03 -0.01 0.13 -0.04 3.15 3.21 1f05B1 PHE 170 HB3 -0.08 -0.03 -0.05 -0.04 3.06 2.86 1f05B1 PHE 170 HD2 -0.05 0.09 -0.10 -0.04 7.28 7.18 1f05B1 PHE 170 HE2 -0.10 -0.03 -0.20 -0.04 7.38 7.01 1f05B1 PHE 170 HZ -0.24 -0.01 -0.12 -0.04 7.32 6.91 1f05B1 SER 171 H 0.22 0.00 0.19 -0.55 8.46 8.33 1f05B1 SER 171 HA 0.07 0.24 0.70 -0.75 4.49 4.74 1f05B1 SER 171 HB2 0.05 0.04 0.21 -0.04 3.95 4.21 1f05B1 SER 171 HB3 0.01 0.10 0.18 -0.04 3.93 4.18 1f05B1 PHE 172 H 0.18 0.23 0.18 -0.55 8.34 8.38 1f05B1 PHE 172 HA -0.00 0.18 0.45 -0.75 4.62 4.49 1f05B1 PHE 172 HB2 -0.02 0.07 0.11 -0.04 3.15 3.26 1f05B1 PHE 172 HB3 -0.03 -0.00 0.06 -0.04 3.06 3.05 1f05B1 PHE 172 HD2 -0.04 -0.01 -0.10 -0.04 7.28 7.09 1f05B1 PHE 172 HE2 -0.12 0.07 -0.12 -0.04 7.38 7.17 1f05B1 PHE 172 HZ -0.70 0.09 -0.06 -0.04 7.32 6.61 1f05B1 ALA 173 H 0.12 0.07 -0.15 -0.55 8.40 7.90 1f05B1 ALA 173 HA 0.03 0.14 0.32 -0.75 4.34 4.09 1f05B1 ALA 173 HB3 0.08 0.01 -0.05 -0.04 1.41 1.41 1f05B1 GLN 174 H 0.22 0.01 -0.31 -0.55 8.47 7.84 1f05B1 GLN 174 HA 0.25 0.06 0.28 -0.75 4.36 4.19 1f05B1 GLN 174 HB2 0.10 0.08 0.07 -0.04 2.15 2.36 1f05B1 GLN 174 HB3 0.03 0.08 -0.05 -0.04 2.02 2.04 1f05B1 GLN 174 HG2 0.15 0.22 0.07 -0.04 2.40 2.80 1f05B1 GLN 174 HG3 0.23 -0.11 0.07 -0.04 2.39 2.54 1f05B1 GLN 174 HE21 0.10 0.25 0.25 -0.04 6.97 7.53 1f05B1 GLN 174 HE22 0.02 0.63 0.20 -0.04 7.69 8.50 1f05B1 ALA 175 H -0.04 0.32 -0.35 -0.55 8.40 7.78 1f05B1 ALA 175 HA -0.00 0.01 0.24 -0.75 4.34 3.84 1f05B1 ALA 175 HB3 -0.17 0.05 0.03 -0.04 1.41 1.28 1f05B1 VAL 176 H -0.32 0.45 -0.31 -0.55 8.24 7.51 1f05B1 VAL 176 HA -0.29 0.09 0.42 -0.75 4.13 3.60 1f05B1 VAL 176 HB -0.17 0.02 0.14 -0.04 2.12 2.06 1f05B1 VAL 176 HG13 -0.09 -0.01 -0.19 -0.04 0.97 0.64 1f05B1 VAL 176 HG23 -0.90 0.07 -0.03 -0.04 0.95 0.05 1f05B1 ALA 177 H -0.03 0.64 0.01 -0.55 8.40 8.48 1f05B1 ALA 177 HA -0.07 0.03 0.37 -0.75 4.34 3.92 1f05B1 ALA 177 HB3 -0.18 -0.01 0.02 -0.04 1.41 1.19 1f05B1 CYS 178 H -0.12 0.58 -0.32 -0.55 8.50 8.09 1f05B1 CYS 178 HA -0.18 -0.01 0.38 -0.75 4.58 4.02 1f05B1 CYS 178 HB2 -0.01 0.16 0.02 -0.04 2.97 3.11 1f05B1 CYS 178 HB3 -0.04 -0.01 -0.13 -0.04 2.97 2.75 1f05B1 ALA 179 H -0.23 0.43 -0.19 -0.55 8.40 7.86 1f05B1 ALA 179 HA -0.51 0.03 0.40 -0.75 4.34 3.51 1f05B1 ALA 179 HB3 -1.16 0.04 0.12 -0.04 1.41 0.37 1f05B1 GLU 180 H -0.27 0.49 -0.06 -0.55 8.60 8.21 1f05B1 GLU 180 HA -0.03 0.10 0.44 -0.75 4.29 4.05 1f05B1 GLU 180 HB2 -0.07 0.03 0.07 -0.04 2.09 2.07 1f05B1 GLU 180 HB3 0.03 -0.04 0.09 -0.04 1.99 2.03 1f05B1 GLU 180 HG2 -0.00 0.03 0.05 -0.04 2.34 2.38 1f05B1 GLU 180 HG3 -0.13 0.25 0.09 -0.04 2.34 2.51 1f05B1 ALA 181 H -0.17 0.29 -0.46 -0.55 8.40 7.51 1f05B1 ALA 181 HA -0.12 0.02 0.49 -0.75 4.34 3.98 1f05B1 ALA 181 HB3 -0.21 -0.02 0.09 -0.04 1.41 1.22 1f05B1 GLY 182 H -0.11 0.33 -0.64 -0.55 8.43 7.47 1f05B1 GLY 182 HA2 -0.04 0.06 0.29 -0.51 4.01 3.81 1f05B1 GLY 182 HA3 -0.03 0.01 0.31 -0.51 4.01 3.79 1f05B1 VAL 183 H -0.09 0.22 -0.20 -0.55 8.24 7.62 1f05B1 VAL 183 HA -0.05 0.10 0.40 -0.75 4.13 3.83 1f05B1 VAL 183 HB -0.05 -0.07 0.00 -0.04 2.12 1.95 1f05B1 VAL 183 HG13 -0.10 -0.01 -0.11 -0.04 0.97 0.71 1f05B1 VAL 183 HG23 -0.05 0.04 -0.23 -0.04 0.95 0.66 1f05B1 THR 184 H -0.04 -0.01 0.22 -0.55 8.28 7.90 1f05B1 THR 184 HA -0.09 0.16 0.40 -0.75 4.39 4.10 1f05B1 THR 184 HB -0.06 0.08 0.18 -0.04 4.32 4.47 1f05B1 THR 184 HG23 -0.19 0.01 -0.11 -0.04 1.22 0.89 1f05B1 LEU 185 H -0.05 0.35 0.13 -0.55 8.37 8.26 1f05B1 LEU 185 HA -0.03 0.20 0.78 -0.75 4.35 4.55 1f05B1 LEU 185 HB2 -0.16 0.09 -0.24 -0.04 1.64 1.28 1f05B1 LEU 185 HB3 -0.09 -0.03 -0.07 -0.04 1.64 1.42 1f05B1 LEU 185 HG -0.11 0.16 -0.08 -0.04 1.64 1.57 1f05B1 LEU 185 HD13 -0.29 -0.01 -0.21 -0.04 0.93 0.38 1f05B1 LEU 185 HD23 -0.04 -0.06 -0.56 -0.04 0.89 0.19 1f05B1 ILE 186 H 0.00 0.74 0.28 -0.55 8.25 8.73 1f05B1 ILE 186 HA -0.02 0.14 0.95 -0.75 4.18 4.50 1f05B1 ILE 186 HB -0.02 -0.07 -0.04 -0.04 1.89 1.72 1f05B1 ILE 186 HG12 0.05 0.19 -0.07 -0.04 1.49 1.61 1f05B1 ILE 186 HG13 -0.03 -0.10 -0.11 -0.04 1.21 0.92 1f05B1 ILE 186 HG23 0.07 -0.00 -0.25 -0.04 0.93 0.71 1f05B1 ILE 186 HD13 -0.17 -0.01 -0.14 -0.04 0.88 0.52 1f05B1 SER 187 H -0.01 0.64 0.11 -0.55 8.46 8.65 1f05B1 SER 187 HA 0.02 0.59 0.98 -0.75 4.49 5.32 1f05B1 SER 187 HB2 0.07 -0.06 -0.06 -0.04 3.95 3.86 1f05B1 SER 187 HB3 0.04 0.06 -0.21 -0.04 3.93 3.78 1f05B1 PRO 188 HA -0.11 0.13 0.52 -0.51 4.44 4.47 1f05B1 PRO 188 HB2 -0.03 -0.05 -0.04 -0.04 2.28 2.13 1f05B1 PRO 188 HB3 -0.04 0.07 -0.06 -0.04 2.02 1.95 1f05B1 PRO 188 HG2 -0.05 0.06 -0.11 -0.04 2.03 1.89 1f05B1 PRO 188 HG3 -0.07 0.01 -0.13 -0.04 2.03 1.80 1f05B1 PRO 188 HD2 -0.00 0.20 -0.24 -0.04 3.68 3.60 1f05B1 PRO 188 HD3 -0.02 0.16 -0.60 -0.04 3.65 3.15 1f05B1 PHE 189 H -0.18 0.28 0.23 -0.55 8.34 8.12 1f05B1 PHE 189 HA -0.24 0.18 0.59 -0.75 4.62 4.40 1f05B1 PHE 189 HB2 -0.65 0.04 0.09 -0.04 3.15 2.59 1f05B1 PHE 189 HB3 -0.01 -0.18 -0.04 -0.04 3.06 2.80 1f05B1 PHE 189 HD2 -0.07 0.08 -0.12 -0.04 7.28 7.13 1f05B1 PHE 189 HE2 -0.02 0.05 -0.01 -0.04 7.38 7.37 1f05B1 PHE 189 HZ 0.16 0.01 -0.03 -0.04 7.32 7.42 1f05B1 VAL 190 H -0.38 0.84 0.48 -0.55 8.24 8.62 1f05B1 VAL 190 HA -0.03 0.20 0.94 -0.75 4.13 4.48 1f05B1 VAL 190 HB -0.59 0.10 0.17 -0.04 2.12 1.75 1f05B1 VAL 190 HG13 0.04 -0.07 -0.23 -0.04 0.97 0.67 1f05B1 VAL 190 HG23 -0.14 0.07 -0.13 -0.04 0.95 0.71 1f05B1 GLY 191 H -0.21 0.99 0.45 -0.55 8.43 9.12 1f05B1 GLY 191 HA2 0.02 0.01 0.47 -0.51 4.01 4.01 1f05B1 GLY 191 HA3 -0.01 0.07 0.26 -0.51 4.01 3.82 1f05B1 ARG 192 H 0.13 0.17 -0.29 -0.55 8.46 7.92 1f05B1 ARG 192 HA 0.14 0.12 0.45 -0.75 4.34 4.30 1f05B1 ARG 192 HB2 0.56 0.02 -0.07 -0.04 1.90 2.36 1f05B1 ARG 192 HB3 0.23 0.06 -0.01 -0.04 1.80 2.04 1f05B1 ARG 192 HG2 0.16 0.04 -0.05 -0.04 1.67 1.79 1f05B1 ARG 192 HG3 0.27 -0.05 -0.03 -0.04 1.67 1.82 1f05B1 ARG 192 HD2 0.63 -0.01 -0.04 -0.04 3.22 3.76 1f05B1 ARG 192 HD3 0.19 0.05 -0.03 -0.04 3.22 3.40 1f05B1 ILE 193 H 0.18 0.30 -0.47 -0.55 8.25 7.72 1f05B1 ILE 193 HA 0.19 0.08 0.48 -0.75 4.18 4.17 1f05B1 ILE 193 HB 0.10 0.13 0.14 -0.04 1.89 2.22 1f05B1 ILE 193 HG12 0.30 -0.09 -0.03 -0.04 1.49 1.63 1f05B1 ILE 193 HG13 0.35 -0.02 -0.02 -0.04 1.21 1.47 1f05B1 ILE 193 HG23 0.13 0.00 -0.20 -0.04 0.93 0.83 1f05B1 ILE 193 HD13 0.13 0.01 0.13 -0.04 0.88 1.11 1f05B1 LEU 194 H 0.09 0.22 -0.18 -0.55 8.37 7.95 1f05B1 LEU 194 HA -0.01 0.04 0.42 -0.75 4.35 4.05 1f05B1 LEU 194 HB2 -0.01 -0.11 0.13 -0.04 1.64 1.60 1f05B1 LEU 194 HB3 0.05 0.18 0.25 -0.04 1.64 2.08 1f05B1 LEU 194 HG 0.07 0.10 -0.20 -0.04 1.64 1.56 1f05B1 LEU 194 HD13 -0.04 0.00 -0.00 -0.04 0.93 0.84 1f05B1 LEU 194 HD23 0.06 -0.01 0.02 -0.04 0.89 0.91 1f05B1 ASP 195 H 0.11 0.52 -0.07 -0.55 8.40 8.40 1f05B1 ASP 195 HA 0.07 0.07 0.33 -0.75 4.63 4.35 1f05B1 ASP 195 HB2 0.11 0.06 0.13 -0.04 2.71 2.97 1f05B1 ASP 195 HB3 0.06 0.02 -0.01 -0.04 2.70 2.73 1f05B1 TRP 196 H 0.28 0.36 -0.35 -0.55 7.97 7.71 1f05B1 TRP 196 HA -0.06 0.05 0.40 -0.75 4.62 4.26 1f05B1 TRP 196 HB2 -0.10 0.05 0.14 -0.04 3.23 3.28 1f05B1 TRP 196 HB3 -0.08 0.06 0.14 -0.04 3.23 3.32 1f05B1 TRP 196 HD1 -0.14 0.01 0.00 -0.04 7.22 7.05 1f05B1 TRP 196 HE1 -0.13 0.03 -0.05 -0.04 10.20 10.01 1f05B1 TRP 196 HE3 -0.88 0.09 -0.24 -0.04 7.59 6.51 1f05B1 TRP 196 HZ2 -0.13 0.04 -0.08 -0.04 7.44 7.24 1f05B1 TRP 196 HZ3 -0.58 0.04 -0.01 -0.04 7.13 6.53 1f05B1 TRP 196 HH2 -0.16 0.05 -0.02 -0.04 7.19 7.03 1f05B1 HIS 197 H 0.46 0.46 -0.10 -0.55 8.41 8.69 1f05B1 HIS 197 HA 0.08 -0.07 0.50 -0.75 4.63 4.39 1f05B1 HIS 197 HB2 0.08 0.07 0.17 -0.04 3.26 3.54 1f05B1 HIS 197 HB3 0.22 0.00 0.02 -0.04 3.20 3.40 1f05B1 HIS 197 HD2 0.27 0.01 0.06 -0.04 6.97 7.26 1f05B1 HIS 197 HE1 -0.01 -0.05 0.01 -0.04 7.75 7.65 1f05B1 VAL 198 H 0.12 0.48 -0.23 -0.55 8.24 8.07 1f05B1 VAL 198 HA 0.12 0.31 0.50 -0.75 4.13 4.31 1f05B1 VAL 198 HB 0.05 -0.02 0.14 -0.04 2.12 2.26 1f05B1 VAL 198 HG13 0.03 -0.02 -0.07 -0.04 0.97 0.87 1f05B1 VAL 198 HG23 0.16 0.04 -0.02 -0.04 0.95 1.08 1f05B1 ALA 199 H -0.10 0.46 -0.04 -0.55 8.40 8.17 1f05B1 ALA 199 HA -0.11 0.06 0.47 -0.75 4.34 4.00 1f05B1 ALA 199 HB3 -0.18 -0.05 0.10 -0.04 1.41 1.24 1f05B1 ASN 200 H -0.55 0.44 -0.04 -0.55 8.53 7.84 1f05B1 ASN 200 HA -0.37 0.14 0.91 -0.75 4.76 4.69 1f05B1 ASN 200 HB2 -1.85 0.02 0.15 -0.04 2.88 1.16 1f05B1 ASN 200 HB3 -0.85 -0.08 -0.01 -0.04 2.79 1.81 1f05B1 ASN 200 HD21 -0.93 -0.08 -0.01 -0.04 7.03 5.96 1f05B1 ASN 200 HD22 -2.49 0.17 0.11 -0.04 7.74 5.49 1f05B1 THR 201 H -0.29 0.09 0.15 -0.55 8.28 7.68 1f05B1 THR 201 HA -0.06 0.02 0.51 -0.75 4.39 4.11 1f05B1 THR 201 HB 0.09 -0.11 0.21 -0.04 4.32 4.47 1f05B1 THR 201 HG23 0.17 -0.03 0.13 -0.04 1.22 1.44 1f05B1 ASP 202 H -0.00 0.02 0.13 -0.55 8.40 8.00 1f05B1 ASP 202 HA -0.04 0.40 0.90 -0.75 4.63 5.14 1f05B1 ASP 202 HB2 -0.03 -0.01 0.18 -0.04 2.71 2.81 1f05B1 ASP 202 HB3 -0.03 0.05 0.02 -0.04 2.70 2.69 1f05B1 LYS 203 H 0.02 0.11 -0.21 -0.55 8.42 7.79 1f05B1 LYS 203 HA -0.09 0.11 0.81 -0.75 4.32 4.40 1f05B1 LYS 203 HB2 -0.12 -0.04 0.01 -0.04 1.87 1.68 1f05B1 LYS 203 HB3 -0.17 0.01 -0.04 -0.04 1.79 1.54 1f05B1 LYS 203 HG2 -0.57 -0.04 -0.18 -0.04 1.46 0.63 1f05B1 LYS 203 HG3 -0.26 -0.01 0.07 -0.04 1.46 1.23 1f05B1 LYS 203 HD2 -0.31 -0.02 -0.02 -0.04 1.69 1.30 1f05B1 LYS 203 HD3 -1.40 -0.06 -0.11 -0.04 1.68 0.07 1f05B1 LYS 203 HE2 -0.53 0.52 0.16 -0.04 2.99 3.10 1f05B1 LYS 203 HE3 -0.25 -0.03 0.05 -0.04 2.99 2.72 1f05B1 LYS 204 H -0.08 0.08 0.16 -0.55 8.42 8.03 1f05B1 LYS 204 HA 0.04 0.24 0.73 -0.75 4.32 4.57 1f05B1 LYS 204 HB2 -0.02 -0.05 0.11 -0.04 1.87 1.86 1f05B1 LYS 204 HB3 0.01 -0.02 -0.00 -0.04 1.79 1.73 1f05B1 LYS 204 HG2 -0.01 0.07 -0.06 -0.04 1.46 1.43 1f05B1 LYS 204 HG3 -0.02 0.06 -0.05 -0.04 1.46 1.41 1f05B1 LYS 204 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 1f05B1 LYS 204 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 1f05B1 LYS 204 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.90 1f05B1 LYS 204 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1f05B1 SER 205 H -0.11 0.13 0.10 -0.55 8.46 8.04 1f05B1 SER 205 HA 0.16 0.15 0.83 -0.75 4.49 4.88 1f05B1 SER 205 HB2 0.04 0.03 0.00 -0.04 3.95 3.99 1f05B1 SER 205 HB3 0.03 0.05 -0.14 -0.04 3.93 3.82 1f05B1 TYR 206 H 0.29 0.15 0.09 -0.55 8.29 8.27 1f05B1 TYR 206 HA 0.01 0.24 0.84 -0.75 4.56 4.89 1f05B1 TYR 206 HB2 0.01 -0.09 -0.18 -0.04 3.06 2.76 1f05B1 TYR 206 HB3 0.00 -0.00 -0.21 -0.04 2.98 2.73 1f05B1 TYR 206 HD2 0.00 -0.00 -0.21 -0.04 7.15 6.90 1f05B1 TYR 206 HE2 0.02 0.10 -0.21 -0.04 6.85 6.71 1f05B1 GLU 207 H 0.12 0.16 0.08 -0.55 8.60 8.42 1f05B1 GLU 207 HA 0.05 0.20 0.56 -0.75 4.29 4.35 1f05B1 GLU 207 HB2 0.05 -0.06 0.11 -0.04 2.09 2.15 1f05B1 GLU 207 HB3 0.03 0.04 0.04 -0.04 1.99 2.06 1f05B1 GLU 207 HG2 0.02 -0.01 0.01 -0.04 2.34 2.32 1f05B1 GLU 207 HG3 0.02 0.07 0.01 -0.04 2.34 2.40 1f05B1 PRO 208 HA 0.04 -0.06 0.22 -0.51 4.44 4.13 1f05B1 PRO 208 HB2 0.01 0.08 0.05 -0.04 2.28 2.39 1f05B1 PRO 208 HB3 0.01 0.18 -0.06 -0.04 2.02 2.12 1f05B1 PRO 208 HG2 0.01 0.12 0.08 -0.04 2.03 2.21 1f05B1 PRO 208 HG3 0.02 -0.07 0.08 -0.04 2.03 2.02 1f05B1 PRO 208 HD2 0.02 0.14 0.16 -0.04 3.68 3.96 1f05B1 PRO 208 HD3 0.03 0.18 0.24 -0.04 3.65 4.07 1f05B1 LEU 209 H 0.02 0.09 -0.32 -0.55 8.37 7.62 1f05B1 LEU 209 HA 0.01 0.16 0.39 -0.75 4.35 4.16 1f05B1 LEU 209 HB2 0.01 -0.07 0.04 -0.04 1.64 1.58 1f05B1 LEU 209 HB3 0.02 0.03 -0.10 -0.04 1.64 1.55 1f05B1 LEU 209 HG 0.00 0.03 0.00 -0.04 1.64 1.63 1f05B1 LEU 209 HD13 0.01 0.02 0.04 -0.04 0.93 0.96 1f05B1 LEU 209 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 1f05B1 GLU 210 H 0.06 0.42 -0.26 -0.55 8.60 8.27 1f05B1 GLU 210 HA 0.04 0.20 0.69 -0.75 4.29 4.47 1f05B1 GLU 210 HB2 0.14 -0.24 0.10 -0.04 2.09 2.06 1f05B1 GLU 210 HB3 0.17 0.01 0.09 -0.04 1.99 2.21 1f05B1 GLU 210 HG2 0.05 -0.07 -0.05 -0.04 2.34 2.23 1f05B1 GLU 210 HG3 0.06 0.01 0.01 -0.04 2.34 2.38 1f05B1 ASP 211 H 0.03 0.42 -0.30 -0.55 8.40 8.00 1f05B1 ASP 211 HA -0.27 0.04 0.32 -0.75 4.63 3.96 1f05B1 ASP 211 HB2 0.01 0.04 -0.02 -0.04 2.71 2.70 1f05B1 ASP 211 HB3 -0.01 0.12 0.13 -0.04 2.70 2.90 1f05B1 PRO 212 HA -0.20 0.14 0.39 -0.51 4.44 4.27 1f05B1 PRO 212 HB2 -0.32 -0.04 -0.10 -0.04 2.28 1.78 1f05B1 PRO 212 HB3 -0.72 0.05 0.07 -0.04 2.02 1.39 1f05B1 PRO 212 HG2 -0.83 0.06 0.05 -0.04 2.03 1.27 1f05B1 PRO 212 HG3 -0.71 0.14 0.11 -0.04 2.03 1.53 1f05B1 PRO 212 HD2 -0.53 -0.04 0.14 -0.04 3.68 3.21 1f05B1 PRO 212 HD3 -1.21 0.18 0.19 -0.04 3.65 2.77 1f05B1 GLY 213 H -0.11 0.08 -0.27 -0.55 8.43 7.58 1f05B1 GLY 213 HA2 0.02 0.11 0.52 -0.51 4.01 4.15 1f05B1 GLY 213 HA3 -0.00 0.09 0.36 -0.51 4.01 3.95 1f05B1 VAL 214 H -0.02 0.07 -0.26 -0.55 8.24 7.49 1f05B1 VAL 214 HA 0.04 0.02 0.32 -0.75 4.13 3.76 1f05B1 VAL 214 HB 0.00 0.19 0.07 -0.04 2.12 2.35 1f05B1 VAL 214 HG13 0.02 0.02 -0.19 -0.04 0.97 0.78 1f05B1 VAL 214 HG23 0.06 -0.02 0.03 -0.04 0.95 0.98 1f05B1 LYS 215 H -0.02 0.43 -0.33 -0.55 8.42 7.94 1f05B1 LYS 215 HA 0.01 0.10 0.43 -0.75 4.32 4.11 1f05B1 LYS 215 HB2 -0.04 0.03 0.07 -0.04 1.87 1.89 1f05B1 LYS 215 HB3 -0.01 -0.05 -0.02 -0.04 1.79 1.68 1f05B1 LYS 215 HG2 0.00 0.03 -0.00 -0.04 1.46 1.45 1f05B1 LYS 215 HG3 -0.01 0.11 -0.21 -0.04 1.46 1.31 1f05B1 LYS 215 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.63 1f05B1 LYS 215 HD3 -0.04 -0.04 -0.14 -0.04 1.68 1.42 1f05B1 LYS 215 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1f05B1 LYS 215 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1f05B1 SER 216 H 0.01 0.48 -0.14 -0.55 8.46 8.26 1f05B1 SER 216 HA 0.05 -0.00 0.41 -0.75 4.49 4.20 1f05B1 SER 216 HB2 0.04 0.11 0.17 -0.04 3.95 4.23 1f05B1 SER 216 HB3 0.06 -0.03 0.01 -0.04 3.93 3.94 1f05B1 VAL 217 H 0.03 0.48 -0.20 -0.55 8.24 8.00 1f05B1 VAL 217 HA 0.03 -0.00 0.38 -0.75 4.13 3.79 1f05B1 VAL 217 HB 0.04 0.13 0.05 -0.04 2.12 2.30 1f05B1 VAL 217 HG13 0.04 -0.01 -0.11 -0.04 0.97 0.85 1f05B1 VAL 217 HG23 0.00 0.01 -0.07 -0.04 0.95 0.85 1f05B1 THR 218 H 0.05 0.52 -0.19 -0.55 8.28 8.10 1f05B1 THR 218 HA 0.08 0.03 0.39 -0.75 4.39 4.14 1f05B1 THR 218 HB 0.04 0.02 0.18 -0.04 4.32 4.53 1f05B1 THR 218 HG23 0.06 -0.01 -0.09 -0.04 1.22 1.13 1f05B1 LYS 219 H 0.08 0.67 -0.13 -0.55 8.42 8.49 1f05B1 LYS 219 HA 0.12 0.03 0.35 -0.75 4.32 4.07 1f05B1 LYS 219 HB2 0.03 0.09 0.14 -0.04 1.87 2.08 1f05B1 LYS 219 HB3 0.10 0.06 0.15 -0.04 1.79 2.07 1f05B1 LYS 219 HG2 -0.03 -0.04 -0.15 -0.04 1.46 1.20 1f05B1 LYS 219 HG3 -0.05 0.02 0.02 -0.04 1.46 1.41 1f05B1 LYS 219 HD2 -0.10 0.02 -0.00 -0.04 1.69 1.57 1f05B1 LYS 219 HD3 -0.22 -0.08 -0.01 -0.04 1.68 1.33 1f05B1 LYS 219 HE2 -0.22 0.05 -0.00 -0.04 2.99 2.78 1f05B1 LYS 219 HE3 -0.32 -0.05 -0.00 -0.04 2.99 2.57 1f05B1 ILE 220 H 0.15 0.58 -0.15 -0.55 8.25 8.27 1f05B1 ILE 220 HA 0.28 -0.03 0.34 -0.75 4.18 4.02 1f05B1 ILE 220 HB -0.00 0.08 0.11 -0.04 1.89 2.03 1f05B1 ILE 220 HG12 0.08 -0.12 -0.01 -0.04 1.49 1.40 1f05B1 ILE 220 HG13 0.18 0.21 0.10 -0.04 1.21 1.66 1f05B1 ILE 220 HG23 -0.40 -0.02 -0.16 -0.04 0.93 0.30 1f05B1 ILE 220 HD13 0.01 -0.05 -0.22 -0.04 0.88 0.58 1f05B1 TYR 221 H 0.18 0.67 -0.23 -0.55 8.29 8.36 1f05B1 TYR 221 HA -0.03 -0.02 0.40 -0.75 4.56 4.16 1f05B1 TYR 221 HB2 0.01 -0.01 0.11 -0.04 3.06 3.13 1f05B1 TYR 221 HB3 0.04 0.17 0.18 -0.04 2.98 3.33 1f05B1 TYR 221 HD2 0.05 0.00 -0.05 -0.04 7.15 7.11 1f05B1 TYR 221 HE2 0.06 -0.05 -0.15 -0.04 6.85 6.66 1f05B1 ASN 222 H 0.23 0.60 -0.12 -0.55 8.53 8.70 1f05B1 ASN 222 HA -0.01 -0.03 0.41 -0.75 4.76 4.38 1f05B1 ASN 222 HB2 0.16 0.08 0.12 -0.04 2.88 3.20 1f05B1 ASN 222 HB3 0.08 0.02 0.00 -0.04 2.79 2.85 1f05B1 ASN 222 HD21 0.10 -0.04 -0.08 -0.04 7.03 6.98 1f05B1 ASN 222 HD22 0.10 -0.05 -0.09 -0.04 7.74 7.67 1f05B1 TYR 223 H 0.37 0.54 -0.18 -0.55 8.29 8.46 1f05B1 TYR 223 HA 0.30 0.03 0.30 -0.75 4.56 4.43 1f05B1 TYR 223 HB2 0.50 0.01 0.05 -0.04 3.06 3.58 1f05B1 TYR 223 HB3 0.44 0.08 0.10 -0.04 2.98 3.56 1f05B1 TYR 223 HD2 0.46 0.02 -0.17 -0.04 7.15 7.42 1f05B1 TYR 223 HE2 0.10 0.14 -0.05 -0.04 6.85 7.01 1f05B1 TYR 224 H 0.50 0.59 -0.11 -0.55 8.29 8.71 1f05B1 TYR 224 HA 0.33 -0.05 0.33 -0.75 4.56 4.42 1f05B1 TYR 224 HB2 0.03 0.07 0.18 -0.04 3.06 3.30 1f05B1 TYR 224 HB3 0.06 0.12 -0.03 -0.04 2.98 3.08 1f05B1 TYR 224 HD2 0.20 0.12 -0.09 -0.04 7.15 7.33 1f05B1 TYR 224 HE2 -0.04 -0.04 -0.22 -0.04 6.85 6.51 1f05B1 LYS 225 H -0.09 0.59 -0.05 -0.55 8.42 8.32 1f05B1 LYS 225 HA -0.07 0.08 0.49 -0.75 4.32 4.06 1f05B1 LYS 225 HB2 -0.26 0.04 0.15 -0.04 1.87 1.76 1f05B1 LYS 225 HB3 -0.16 -0.09 0.11 -0.04 1.79 1.60 1f05B1 LYS 225 HG2 -0.91 0.25 0.11 -0.04 1.46 0.86 1f05B1 LYS 225 HG3 -0.71 -0.14 -0.01 -0.04 1.46 0.56 1f05B1 LYS 225 HD2 -0.08 -0.04 0.04 -0.04 1.69 1.57 1f05B1 LYS 225 HD3 -0.08 0.07 -0.08 -0.04 1.68 1.55 1f05B1 LYS 225 HE2 -0.16 -0.05 0.05 -0.04 2.99 2.80 1f05B1 LYS 225 HE3 0.08 -0.04 0.03 -0.04 2.99 3.01 1f05B1 LYS 226 H -0.16 0.70 -0.12 -0.55 8.42 8.29 1f05B1 LYS 226 HA -0.27 -0.04 0.27 -0.75 4.32 3.52 1f05B1 LYS 226 HB2 -0.29 0.09 -0.11 -0.04 1.87 1.53 1f05B1 LYS 226 HB3 -0.71 -0.01 0.03 -0.04 1.79 1.06 1f05B1 LYS 226 HG2 -1.21 -0.07 -0.12 -0.04 1.46 0.02 1f05B1 LYS 226 HG3 -0.40 0.06 0.19 -0.04 1.46 1.27 1f05B1 LYS 226 HD2 -0.22 0.03 -0.08 -0.04 1.69 1.37 1f05B1 LYS 226 HD3 -0.58 -0.09 -0.06 -0.04 1.68 0.91 1f05B1 LYS 226 HE2 -0.27 -0.10 0.09 -0.04 2.99 2.67 1f05B1 LYS 226 HE3 -0.17 0.15 0.17 -0.04 2.99 3.10 1f05B1 PHE 227 H -0.18 0.40 -0.42 -0.55 8.34 7.58 1f05B1 PHE 227 HA -0.18 0.19 0.93 -0.75 4.62 4.80 1f05B1 PHE 227 HB2 -0.27 0.06 0.06 -0.04 3.15 2.96 1f05B1 PHE 227 HB3 -0.32 -0.08 0.15 -0.04 3.06 2.77 1f05B1 PHE 227 HD2 -0.58 0.07 -0.01 -0.04 7.28 6.73 1f05B1 PHE 227 HE2 -0.07 -0.06 -0.16 -0.04 7.38 7.05 1f05B1 PHE 227 HZ 0.03 0.43 -0.02 -0.04 7.32 7.71 1f05B1 SER 228 H -0.12 0.46 -0.32 -0.55 8.46 7.93 1f05B1 SER 228 HA -0.08 0.06 0.33 -0.75 4.49 4.05 1f05B1 SER 228 HB2 -0.16 0.11 -0.15 -0.04 3.95 3.72 1f05B1 SER 228 HB3 -0.10 -0.08 0.19 -0.04 3.93 3.89 1f05B1 TYR 229 H -0.01 0.54 -0.01 -0.55 8.29 8.26 1f05B1 TYR 229 HA -0.09 0.08 0.69 -0.75 4.56 4.49 1f05B1 TYR 229 HB2 -0.30 -0.01 0.14 -0.04 3.06 2.86 1f05B1 TYR 229 HB3 -0.35 -0.12 0.06 -0.04 2.98 2.53 1f05B1 TYR 229 HD2 -0.11 0.04 0.00 -0.04 7.15 7.04 1f05B1 TYR 229 HE2 -0.07 -0.03 -0.07 -0.04 6.85 6.65 1f05B1 LYS 230 H 0.05 0.14 0.16 -0.55 8.42 8.22 1f05B1 LYS 230 HA 0.04 0.16 0.57 -0.75 4.32 4.35 1f05B1 LYS 230 HB2 0.00 0.00 0.05 -0.04 1.87 1.88 1f05B1 LYS 230 HB3 0.00 -0.02 0.11 -0.04 1.79 1.85 1f05B1 LYS 230 HG2 -0.00 0.00 -0.06 -0.04 1.46 1.36 1f05B1 LYS 230 HG3 -0.01 0.09 -0.01 -0.04 1.46 1.49 1f05B1 LYS 230 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 1f05B1 LYS 230 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 1f05B1 LYS 230 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.92 1f05B1 LYS 230 HE3 -0.03 0.07 0.04 -0.04 2.99 3.03 1f05B1 THR 231 H 0.02 -0.06 -0.30 -0.55 8.28 7.40 1f05B1 THR 231 HA 0.01 0.26 0.36 -0.75 4.39 4.27 1f05B1 THR 231 HB -0.04 -0.11 -0.09 -0.04 4.32 4.04 1f05B1 THR 231 HG23 0.18 -0.04 -0.50 -0.04 1.22 0.82 1f05B1 ILE 232 H -0.00 0.73 0.38 -0.55 8.25 8.81 1f05B1 ILE 232 HA 0.08 0.09 0.61 -0.75 4.18 4.22 1f05B1 ILE 232 HB -0.18 -0.06 0.19 -0.04 1.89 1.80 1f05B1 ILE 232 HG12 -0.02 -0.01 0.01 -0.04 1.49 1.43 1f05B1 ILE 232 HG13 -0.06 0.20 0.14 -0.04 1.21 1.45 1f05B1 ILE 232 HG23 -0.41 -0.03 -0.25 -0.04 0.93 0.19 1f05B1 ILE 232 HD13 -0.27 -0.02 -0.04 -0.04 0.88 0.50 1f05B1 VAL 233 H 0.15 0.19 0.20 -0.55 8.24 8.23 1f05B1 VAL 233 HA 0.01 0.10 0.73 -0.75 4.13 4.21 1f05B1 VAL 233 HB 0.24 -0.10 0.23 -0.04 2.12 2.45 1f05B1 VAL 233 HG13 0.02 -0.01 -0.12 -0.04 0.97 0.82 1f05B1 VAL 233 HG23 -0.08 0.04 -0.05 -0.04 0.95 0.82 1f05B1 MET 234 H 0.02 0.53 0.19 -0.55 8.47 8.66 1f05B1 MET 234 HA 0.15 0.39 0.92 -0.75 4.52 5.23 1f05B1 MET 234 HB2 0.02 0.01 -0.23 -0.04 2.15 1.90 1f05B1 MET 234 HB3 0.01 0.10 0.03 -0.04 2.03 2.13 1f05B1 MET 234 HG2 0.07 -0.07 -0.33 -0.04 2.63 2.26 1f05B1 MET 234 HG3 0.17 -0.00 -0.45 -0.04 2.56 2.23 1f05B1 MET 234 HE3 0.01 -0.01 -0.24 -0.04 2.10 1.82 1f05B1 GLY 235 H 0.13 0.39 0.15 -0.55 8.43 8.55 1f05B1 GLY 235 HA2 0.01 0.10 0.46 -0.51 4.01 4.07 1f05B1 GLY 235 HA3 0.19 -0.00 0.30 -0.51 4.01 3.99 1f05B1 ALA 236 H -0.30 0.53 0.32 -0.55 8.40 8.41 1f05B1 ALA 236 HA -0.15 0.25 0.73 -0.75 4.34 4.42 1f05B1 ALA 236 HB3 -0.22 0.01 -0.17 -0.04 1.41 0.98 1f05B1 SER 237 H -0.37 0.21 0.10 -0.55 8.46 7.86 1f05B1 SER 237 HA -0.28 0.05 0.42 -0.75 4.49 3.94 1f05B1 SER 237 HB2 -1.04 0.01 -0.18 -0.04 3.95 2.71 1f05B1 SER 237 HB3 -0.33 -0.13 0.12 -0.04 3.93 3.55 1f05B1 PHE 238 H 0.04 0.20 0.14 -0.55 8.34 8.17 1f05B1 PHE 238 HA -0.03 0.05 1.03 -0.75 4.62 4.91 1f05B1 PHE 238 HB2 -0.05 -0.02 0.02 -0.04 3.15 3.06 1f05B1 PHE 238 HB3 -0.03 0.06 0.01 -0.04 3.06 3.06 1f05B1 PHE 238 HD2 -0.05 -0.08 -0.10 -0.04 7.28 7.01 1f05B1 PHE 238 HE2 -0.03 0.19 -0.32 -0.04 7.38 7.17 1f05B1 PHE 238 HZ -0.02 0.07 -0.26 -0.04 7.32 7.06 1f05B1 ARG 239 H 0.13 0.08 0.22 -0.55 8.46 8.34 1f05B1 ARG 239 HA 0.06 0.22 0.80 -0.75 4.34 4.66 1f05B1 ARG 239 HB2 0.07 -0.05 0.13 -0.04 1.90 2.01 1f05B1 ARG 239 HB3 0.05 0.11 0.08 -0.04 1.80 2.00 1f05B1 ARG 239 HG2 0.04 -0.22 -0.05 -0.04 1.67 1.40 1f05B1 ARG 239 HG3 0.05 0.08 0.07 -0.04 1.67 1.83 1f05B1 ARG 239 HD2 0.04 0.09 -0.00 -0.04 3.22 3.31 1f05B1 ARG 239 HD3 0.04 0.05 0.00 -0.04 3.22 3.27 1f05B1 ASN 240 H 0.12 0.05 0.16 -0.55 8.53 8.31 1f05B1 ASN 240 HA 0.03 0.26 0.62 -0.75 4.76 4.92 1f05B1 ASN 240 HB2 0.02 -0.03 0.17 -0.04 2.88 3.01 1f05B1 ASN 240 HB3 0.04 0.22 -0.13 -0.04 2.79 2.88 1f05B1 ASN 240 HD21 0.06 0.04 -0.03 -0.04 7.03 7.07 1f05B1 ASN 240 HD22 0.06 0.13 -0.12 -0.04 7.74 7.77 1f05B1 THR 241 H -0.01 0.28 0.15 -0.55 8.28 8.15 1f05B1 THR 241 HA -0.11 0.13 0.57 -0.75 4.39 4.22 1f05B1 THR 241 HB -0.07 0.09 0.06 -0.04 4.32 4.36 1f05B1 THR 241 HG23 -0.06 0.02 -0.02 -0.04 1.22 1.12 1f05B1 GLY 242 H 0.00 0.07 -0.11 -0.55 8.43 7.85 1f05B1 GLY 242 HA2 -0.01 0.18 0.44 -0.51 4.01 4.11 1f05B1 GLY 242 HA3 0.01 0.09 0.29 -0.51 4.01 3.89 1f05B1 GLU 243 H 0.04 0.03 -0.29 -0.55 8.60 7.83 1f05B1 GLU 243 HA 0.06 0.16 0.34 -0.75 4.29 4.10 1f05B1 GLU 243 HB2 0.25 0.04 0.06 -0.04 2.09 2.39 1f05B1 GLU 243 HB3 0.27 0.06 -0.06 -0.04 1.99 2.22 1f05B1 GLU 243 HG2 0.07 0.07 0.01 -0.04 2.34 2.45 1f05B1 GLU 243 HG3 0.08 -0.04 0.02 -0.04 2.34 2.36 1f05B1 ILE 244 H -0.13 0.05 -0.38 -0.55 8.25 7.24 1f05B1 ILE 244 HA -0.38 0.07 0.28 -0.75 4.18 3.40 1f05B1 ILE 244 HB -0.23 0.09 0.11 -0.04 1.89 1.82 1f05B1 ILE 244 HG12 -1.67 0.03 -0.11 -0.04 1.49 -0.30 1f05B1 ILE 244 HG13 -0.58 -0.03 0.04 -0.04 1.21 0.60 1f05B1 ILE 244 HG23 -0.28 0.03 -0.21 -0.04 0.93 0.42 1f05B1 ILE 244 HD13 -0.34 -0.02 -0.12 -0.04 0.88 0.35 1f05B1 LYS 245 H -0.08 0.55 -0.09 -0.55 8.42 8.24 1f05B1 LYS 245 HA -0.05 0.08 0.40 -0.75 4.32 4.00 1f05B1 LYS 245 HB2 -0.03 -0.00 0.13 -0.04 1.87 1.93 1f05B1 LYS 245 HB3 -0.02 0.03 0.04 -0.04 1.79 1.80 1f05B1 LYS 245 HG2 -0.03 0.03 -0.00 -0.04 1.46 1.43 1f05B1 LYS 245 HG3 -0.05 0.06 0.05 -0.04 1.46 1.48 1f05B1 LYS 245 HD2 -0.02 -0.09 -0.07 -0.04 1.69 1.48 1f05B1 LYS 245 HD3 -0.01 0.06 -0.04 -0.04 1.68 1.64 1f05B1 LYS 245 HE2 -0.02 0.06 -0.06 -0.04 2.99 2.93 1f05B1 LYS 245 HE3 -0.03 -0.08 -0.08 -0.04 2.99 2.76 1f05B1 ALA 246 H -0.02 0.41 -0.34 -0.55 8.40 7.91 1f05B1 ALA 246 HA -0.02 0.09 0.42 -0.75 4.34 4.07 1f05B1 ALA 246 HB3 0.01 -0.04 -0.06 -0.04 1.41 1.28 1f05B1 LEU 247 H -0.04 0.32 -0.75 -0.55 8.37 7.36 1f05B1 LEU 247 HA -0.05 0.18 0.81 -0.75 4.35 4.53 1f05B1 LEU 247 HB2 0.01 0.07 0.02 -0.04 1.64 1.71 1f05B1 LEU 247 HB3 0.01 -0.09 0.08 -0.04 1.64 1.60 1f05B1 LEU 247 HG 0.07 0.08 -0.23 -0.04 1.64 1.52 1f05B1 LEU 247 HD13 0.23 -0.06 -0.11 -0.04 0.93 0.95 1f05B1 LEU 247 HD23 0.01 0.05 -0.03 -0.04 0.89 0.89 1f05B1 ALA 248 H -0.05 0.34 -0.17 -0.55 8.40 7.98 1f05B1 ALA 248 HA -0.00 0.01 0.38 -0.75 4.34 3.97 1f05B1 ALA 248 HB3 -0.00 0.03 0.09 -0.04 1.41 1.48 1f05B1 GLY 249 H 0.03 0.21 0.04 -0.55 8.43 8.17 1f05B1 GLY 249 HA2 0.04 0.13 0.38 -0.51 4.01 4.06 1f05B1 GLY 249 HA3 -0.11 0.15 0.94 -0.51 4.01 4.48 1f05B1 CYS 250 H -0.11 0.42 -0.02 -0.55 8.50 8.24 1f05B1 CYS 250 HA -0.44 -0.04 0.42 -0.75 4.58 3.76 1f05B1 CYS 250 HB2 -0.12 0.17 0.12 -0.04 2.97 3.10 1f05B1 CYS 250 HB3 0.00 -0.02 -0.07 -0.04 2.97 2.84 1f05B1 ASP 251 H 0.23 0.04 0.24 -0.55 8.40 8.36 1f05B1 ASP 251 HA 0.22 0.11 0.43 -0.75 4.63 4.63 1f05B1 ASP 251 HB2 0.34 0.15 0.26 -0.04 2.71 3.42 1f05B1 ASP 251 HB3 0.47 0.01 0.08 -0.04 2.70 3.22 1f05B1 PHE 252 H 0.32 0.48 0.19 -0.55 8.34 8.78 1f05B1 PHE 252 HA 0.03 0.33 0.88 -0.75 4.62 5.11 1f05B1 PHE 252 HB2 0.05 -0.05 -0.11 -0.04 3.15 2.99 1f05B1 PHE 252 HB3 0.04 -0.07 -0.11 -0.04 3.06 2.87 1f05B1 PHE 252 HD2 0.04 -0.18 -0.46 -0.04 7.28 6.64 1f05B1 PHE 252 HE2 0.03 -0.01 -0.11 -0.04 7.38 7.25 1f05B1 PHE 252 HZ 0.02 0.03 -0.08 -0.04 7.32 7.25 1f05B1 LEU 253 H 0.11 0.55 0.12 -0.55 8.37 8.60 1f05B1 LEU 253 HA 0.19 0.17 0.66 -0.75 4.35 4.61 1f05B1 LEU 253 HB2 -0.02 0.02 -0.05 -0.04 1.64 1.54 1f05B1 LEU 253 HB3 -0.03 -0.09 -0.15 -0.04 1.64 1.34 1f05B1 LEU 253 HG 0.04 0.08 -0.53 -0.04 1.64 1.20 1f05B1 LEU 253 HD13 -0.10 -0.01 -0.21 -0.04 0.93 0.57 1f05B1 LEU 253 HD23 0.21 -0.02 0.05 -0.04 0.89 1.09 1f05B1 THR 254 H 0.18 0.55 0.08 -0.55 8.28 8.54 1f05B1 THR 254 HA 0.08 0.30 0.87 -0.75 4.39 4.89 1f05B1 THR 254 HB 0.09 0.05 -0.16 -0.04 4.32 4.25 1f05B1 THR 254 HG23 0.04 0.01 0.02 -0.04 1.22 1.25 1f05B1 ILE 255 H 0.02 0.85 0.35 -0.55 8.25 8.92 1f05B1 ILE 255 HA 0.11 0.02 0.92 -0.75 4.18 4.48 1f05B1 ILE 255 HB -0.10 0.11 -0.01 -0.04 1.89 1.85 1f05B1 ILE 255 HG12 -0.31 -0.06 -0.33 -0.04 1.49 0.75 1f05B1 ILE 255 HG13 -0.06 0.08 -0.57 -0.04 1.21 0.62 1f05B1 ILE 255 HG23 -0.13 0.02 -0.12 -0.04 0.93 0.67 1f05B1 ILE 255 HD13 -0.19 0.02 -0.15 -0.04 0.88 0.51 1f05B1 SER 256 H 0.02 0.04 0.17 -0.55 8.46 8.14 1f05B1 SER 256 HA -0.00 0.33 0.57 -0.75 4.49 4.63 1f05B1 SER 256 HB2 0.00 0.08 0.20 -0.04 3.95 4.19 1f05B1 SER 256 HB3 0.01 0.02 0.19 -0.04 3.93 4.12 1f05B1 PRO 257 HA -0.18 0.19 0.43 -0.51 4.44 4.36 1f05B1 PRO 257 HB2 0.07 -0.01 0.07 -0.04 2.28 2.36 1f05B1 PRO 257 HB3 0.18 0.16 0.07 -0.04 2.02 2.39 1f05B1 PRO 257 HG2 0.06 0.00 0.07 -0.04 2.03 2.13 1f05B1 PRO 257 HG3 0.07 0.11 -0.02 -0.04 2.03 2.15 1f05B1 PRO 257 HD2 0.01 0.02 0.27 -0.04 3.68 3.94 1f05B1 PRO 257 HD3 0.01 0.39 0.28 -0.04 3.65 4.29 1f05B1 LYS 258 H -0.01 0.11 -0.13 -0.55 8.42 7.83 1f05B1 LYS 258 HA 0.01 0.15 0.36 -0.75 4.32 4.09 1f05B1 LYS 258 HB2 0.01 0.05 0.09 -0.04 1.87 1.99 1f05B1 LYS 258 HB3 -0.00 -0.10 0.07 -0.04 1.79 1.72 1f05B1 LYS 258 HG2 -0.00 -0.02 -0.29 -0.04 1.46 1.11 1f05B1 LYS 258 HG3 0.01 0.06 0.00 -0.04 1.46 1.49 1f05B1 LYS 258 HD2 0.02 0.02 0.01 -0.04 1.69 1.69 1f05B1 LYS 258 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 1f05B1 LYS 258 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 1f05B1 LYS 258 HE3 0.01 0.04 -0.01 -0.04 2.99 2.98 1f05B1 LEU 259 H -0.05 0.05 -0.23 -0.55 8.37 7.58 1f05B1 LEU 259 HA -0.05 0.09 0.47 -0.75 4.35 4.10 1f05B1 LEU 259 HB2 -0.08 0.01 -0.00 -0.04 1.64 1.53 1f05B1 LEU 259 HB3 -0.09 0.01 -0.09 -0.04 1.64 1.43 1f05B1 LEU 259 HG -0.00 -0.03 -0.06 -0.04 1.64 1.51 1f05B1 LEU 259 HD13 0.04 0.01 -0.27 -0.04 0.93 0.67 1f05B1 LEU 259 HD23 -0.01 0.02 -0.16 -0.04 0.89 0.70 1f05B1 LEU 260 H -0.23 0.52 -0.26 -0.55 8.37 7.85 1f05B1 LEU 260 HA -0.26 0.02 0.35 -0.75 4.35 3.71 1f05B1 LEU 260 HB2 -0.99 0.08 0.13 -0.04 1.64 0.82 1f05B1 LEU 260 HB3 -1.18 0.06 -0.05 -0.04 1.64 0.44 1f05B1 LEU 260 HG -0.24 0.01 -0.21 -0.04 1.64 1.16 1f05B1 LEU 260 HD13 -0.23 -0.01 -0.16 -0.04 0.93 0.49 1f05B1 LEU 260 HD23 -0.17 0.01 -0.08 -0.04 0.89 0.61 1f05B1 GLY 261 H -0.24 0.57 -0.23 -0.55 8.43 7.98 1f05B1 GLY 261 HA2 0.23 0.07 0.33 -0.51 4.01 4.13 1f05B1 GLY 261 HA3 0.09 0.08 0.28 -0.51 4.01 3.95 1f05B1 GLU 262 H -0.04 0.25 -0.29 -0.55 8.60 7.97 1f05B1 GLU 262 HA 0.00 0.08 0.53 -0.75 4.29 4.15 1f05B1 GLU 262 HB2 -0.04 0.05 0.15 -0.04 2.09 2.21 1f05B1 GLU 262 HB3 -0.02 -0.06 0.06 -0.04 1.99 1.93 1f05B1 GLU 262 HG2 -0.00 0.02 0.04 -0.04 2.34 2.35 1f05B1 GLU 262 HG3 -0.01 0.28 0.11 -0.04 2.34 2.67 1f05B1 LEU 263 H -0.06 0.60 -0.11 -0.55 8.37 8.24 1f05B1 LEU 263 HA -0.03 -0.02 0.47 -0.75 4.35 4.02 1f05B1 LEU 263 HB2 -0.08 0.20 0.13 -0.04 1.64 1.84 1f05B1 LEU 263 HB3 -0.05 -0.08 -0.05 -0.04 1.64 1.42 1f05B1 LEU 263 HG -0.10 0.16 0.01 -0.04 1.64 1.67 1f05B1 LEU 263 HD13 -0.13 -0.01 -0.11 -0.04 0.93 0.63 1f05B1 LEU 263 HD23 -0.07 -0.03 -0.05 -0.04 0.89 0.70 1f05B1 LEU 264 H 0.01 0.36 -0.38 -0.55 8.37 7.82 1f05B1 LEU 264 HA 0.03 -0.07 0.62 -0.75 4.35 4.18 1f05B1 LEU 264 HB2 0.16 0.03 0.06 -0.04 1.64 1.85 1f05B1 LEU 264 HB3 0.13 0.12 0.10 -0.04 1.64 1.95 1f05B1 LEU 264 HG 0.06 0.00 -0.00 -0.04 1.64 1.65 1f05B1 LEU 264 HD13 0.06 -0.01 0.09 -0.04 0.93 1.02 1f05B1 LEU 264 HD23 0.13 0.00 -0.01 -0.04 0.89 0.97 1f05B1 GLN 265 H 0.02 0.18 -0.28 -0.55 8.47 7.84 1f05B1 GLN 265 HA 0.02 0.13 0.67 -0.75 4.36 4.42 1f05B1 GLN 265 HB2 0.01 0.03 0.22 -0.04 2.15 2.38 1f05B1 GLN 265 HB3 0.01 -0.07 0.02 -0.04 2.02 1.94 1f05B1 GLN 265 HG2 0.04 0.20 0.06 -0.04 2.40 2.66 1f05B1 GLN 265 HG3 0.02 -0.09 0.02 -0.04 2.39 2.30 1f05B1 GLN 265 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.91 1f05B1 GLN 265 HE22 0.04 0.01 -0.12 -0.04 7.69 7.58 1f05B1 ASP 266 H 0.00 0.30 0.07 -0.55 8.40 8.22 1f05B1 ASP 266 HA 0.00 0.20 0.87 -0.75 4.63 4.95 1f05B1 ASP 266 HB2 -0.00 -0.08 0.14 -0.04 2.71 2.73 1f05B1 ASP 266 HB3 -0.00 0.01 0.10 -0.04 2.70 2.77 1f05B1 ASN 267 H 0.00 0.09 0.10 -0.55 8.53 8.18 1f05B1 ASN 267 HA 0.00 0.13 0.88 -0.75 4.76 5.02 1f05B1 ASN 267 HB2 0.00 0.14 0.06 -0.04 2.88 3.04 1f05B1 ASN 267 HB3 0.00 0.01 -0.28 -0.04 2.79 2.48 1f05B1 ASN 267 HD21 0.00 -0.03 -0.05 -0.04 7.03 6.92 1f05B1 ASN 267 HD22 0.00 0.07 -0.16 -0.04 7.74 7.60 1f05B1 ALA 268 H 0.00 -0.03 -0.00 -0.55 8.40 7.82 1f05B1 ALA 268 HA 0.01 0.08 0.46 -0.75 4.34 4.13 1f05B1 ALA 268 HB3 0.00 -0.01 0.05 -0.04 1.41 1.42 1f05B1 LYS 269 H 0.01 0.06 0.14 -0.55 8.42 8.07 1f05B1 LYS 269 HA 0.03 0.12 0.47 -0.75 4.32 4.18 1f05B1 LYS 269 HB2 0.01 0.02 0.11 -0.04 1.87 1.97 1f05B1 LYS 269 HB3 0.01 -0.07 0.13 -0.04 1.79 1.82 1f05B1 LYS 269 HG2 0.02 -0.03 -0.06 -0.04 1.46 1.34 1f05B1 LYS 269 HG3 0.02 0.01 -0.39 -0.04 1.46 1.06 1f05B1 LYS 269 HD2 0.05 -0.01 0.06 -0.04 1.69 1.75 1f05B1 LYS 269 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 1f05B1 LYS 269 HE2 0.03 -0.06 -0.04 -0.04 2.99 2.89 1f05B1 LYS 269 HE3 0.06 0.11 -0.08 -0.04 2.99 3.04 1f05B1 LEU 270 H 0.06 0.20 0.16 -0.55 8.37 8.25 1f05B1 LEU 270 HA 0.03 0.07 0.77 -0.75 4.35 4.46 1f05B1 LEU 270 HB2 0.06 0.01 -0.00 -0.04 1.64 1.66 1f05B1 LEU 270 HB3 0.16 0.01 0.05 -0.04 1.64 1.83 1f05B1 LEU 270 HG 0.15 0.06 -0.36 -0.04 1.64 1.45 1f05B1 LEU 270 HD13 0.01 -0.03 0.04 -0.04 0.93 0.91 1f05B1 LEU 270 HD23 0.11 -0.01 -0.13 -0.04 0.89 0.82 1f05B1 VAL 271 H -0.03 0.14 0.10 -0.55 8.24 7.91 1f05B1 VAL 271 HA -0.12 0.22 0.87 -0.75 4.13 4.34 1f05B1 VAL 271 HB -0.06 -0.06 0.05 -0.04 2.12 2.01 1f05B1 VAL 271 HG13 -0.10 0.09 -0.08 -0.04 0.97 0.84 1f05B1 VAL 271 HG23 -0.03 -0.01 -0.15 -0.04 0.95 0.73 1f05B1 PRO 272 HA -0.47 -0.01 0.29 -0.51 4.44 3.74 1f05B1 PRO 272 HB2 -0.38 0.00 -0.08 -0.04 2.28 1.78 1f05B1 PRO 272 HB3 -0.66 0.07 0.00 -0.04 2.02 1.39 1f05B1 PRO 272 HG2 -0.73 0.03 0.03 -0.04 2.03 1.31 1f05B1 PRO 272 HG3 -3.57 0.05 -0.00 -0.04 2.03 -1.53 1f05B1 PRO 272 HD2 -0.33 0.06 0.17 -0.04 3.68 3.54 1f05B1 PRO 272 HD3 -0.46 0.20 0.23 -0.04 3.65 3.58 1f05B1 VAL 273 H -0.17 0.56 0.21 -0.55 8.24 8.30 1f05B1 VAL 273 HA -0.09 0.15 0.95 -0.75 4.13 4.39 1f05B1 VAL 273 HB -0.08 0.06 -0.06 -0.04 2.12 1.99 1f05B1 VAL 273 HG13 -0.04 -0.03 -0.07 -0.04 0.97 0.79 1f05B1 VAL 273 HG23 -0.07 0.01 -0.12 -0.04 0.95 0.73 1f05B1 LEU 274 H -0.14 0.47 0.24 -0.55 8.37 8.39 1f05B1 LEU 274 HA -0.03 0.12 0.78 -0.75 4.35 4.47 1f05B1 LEU 274 HB2 -0.47 -0.01 -0.30 -0.04 1.64 0.83 1f05B1 LEU 274 HB3 -0.85 -0.04 -0.13 -0.04 1.64 0.59 1f05B1 LEU 274 HG -0.17 0.04 -0.18 -0.04 1.64 1.29 1f05B1 LEU 274 HD13 -0.39 -0.01 -0.09 -0.04 0.93 0.40 1f05B1 LEU 274 HD23 -0.03 0.02 -0.11 -0.04 0.89 0.73 1f05B1 SER 275 H 0.23 0.25 0.10 -0.55 8.46 8.49 1f05B1 SER 275 HA 0.17 0.22 0.56 -0.75 4.49 4.69 1f05B1 SER 275 HB2 0.06 -0.01 0.09 -0.04 3.95 4.05 1f05B1 SER 275 HB3 0.02 0.20 -0.28 -0.04 3.93 3.82 1f05B1 ALA 276 H 0.17 0.28 0.14 -0.55 8.40 8.44 1f05B1 ALA 276 HA -0.06 0.09 0.47 -0.75 4.34 4.09 1f05B1 ALA 276 HB3 0.01 0.05 0.12 -0.04 1.41 1.55 1f05B1 LYS 277 H 0.04 0.12 -0.09 -0.55 8.42 7.93 1f05B1 LYS 277 HA -0.01 0.11 0.33 -0.75 4.32 4.00 1f05B1 LYS 277 HB2 0.02 -0.03 0.04 -0.04 1.87 1.86 1f05B1 LYS 277 HB3 0.00 0.06 -0.05 -0.04 1.79 1.76 1f05B1 LYS 277 HG2 0.01 -0.04 0.04 -0.04 1.46 1.43 1f05B1 LYS 277 HG3 0.01 0.03 0.01 -0.04 1.46 1.48 1f05B1 LYS 277 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 1f05B1 LYS 277 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 1f05B1 LYS 277 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 1f05B1 LYS 277 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1f05B1 ALA 278 H 0.04 0.04 -0.41 -0.55 8.40 7.52 1f05B1 ALA 278 HA 0.01 0.08 0.35 -0.75 4.34 4.02 1f05B1 ALA 278 HB3 0.04 0.01 0.03 -0.04 1.41 1.45 1f05B1 ALA 279 H 0.04 0.42 -0.15 -0.55 8.40 8.16 1f05B1 ALA 279 HA 0.01 -0.03 0.34 -0.75 4.34 3.91 1f05B1 ALA 279 HB3 -0.05 0.04 0.15 -0.04 1.41 1.51 1f05B1 GLN 280 H -0.06 0.63 -0.09 -0.55 8.47 8.40 1f05B1 GLN 280 HA -0.17 0.02 0.44 -0.75 4.36 3.90 1f05B1 GLN 280 HB2 -0.05 0.06 0.10 -0.04 2.15 2.21 1f05B1 GLN 280 HB3 -0.08 -0.05 0.04 -0.04 2.02 1.89 1f05B1 GLN 280 HG2 -0.11 0.11 0.01 -0.04 2.40 2.37 1f05B1 GLN 280 HG3 -0.09 0.03 -0.12 -0.04 2.39 2.18 1f05B1 GLN 280 HE21 -0.03 -0.07 -0.03 -0.04 6.97 6.80 1f05B1 GLN 280 HE22 -0.05 0.03 -0.01 -0.04 7.69 7.62 1f05B1 ALA 281 H -0.03 0.35 -0.52 -0.55 8.40 7.64 1f05B1 ALA 281 HA -0.03 0.09 0.74 -0.75 4.34 4.38 1f05B1 ALA 281 HB3 -0.01 -0.03 0.14 -0.04 1.41 1.47 1f05B1 SER 282 H -0.06 0.41 -0.40 -0.55 8.46 7.86 1f05B1 SER 282 HA -0.00 0.10 0.84 -0.75 4.49 4.68 1f05B1 SER 282 HB2 0.02 -0.17 0.09 -0.04 3.95 3.85 1f05B1 SER 282 HB3 -0.00 0.14 -0.06 -0.04 3.93 3.97 1f05B1 ASP 283 H 0.02 0.13 0.09 -0.55 8.40 8.10 1f05B1 ASP 283 HA 0.04 0.22 0.96 -0.75 4.63 5.10 1f05B1 ASP 283 HB2 0.03 0.03 0.01 -0.04 2.71 2.74 1f05B1 ASP 283 HB3 0.03 -0.03 0.15 -0.04 2.70 2.81 1f05B1 LEU 284 H 0.11 0.44 0.11 -0.55 8.37 8.49 1f05B1 LEU 284 HA 0.17 0.04 0.67 -0.75 4.35 4.47 1f05B1 LEU 284 HB2 0.15 0.07 -0.17 -0.04 1.64 1.66 1f05B1 LEU 284 HB3 0.49 0.02 -0.15 -0.04 1.64 1.96 1f05B1 LEU 284 HG 0.11 0.12 -0.28 -0.04 1.64 1.55 1f05B1 LEU 284 HD13 0.24 -0.00 -0.15 -0.04 0.93 0.97 1f05B1 LEU 284 HD23 0.12 -0.03 0.06 -0.04 0.89 1.01 1f05B1 GLU 285 H 0.23 0.11 0.10 -0.55 8.60 8.48 1f05B1 GLU 285 HA 0.28 0.20 0.94 -0.75 4.29 4.95 1f05B1 GLU 285 HB2 0.14 -0.06 0.07 -0.04 2.09 2.20 1f05B1 GLU 285 HB3 0.10 0.11 0.02 -0.04 1.99 2.18 1f05B1 GLU 285 HG2 0.12 0.06 -0.05 -0.04 2.34 2.43 1f05B1 GLU 285 HG3 0.12 -0.06 -0.10 -0.04 2.34 2.26 1f05B1 LYS 286 H -0.13 0.14 0.17 -0.55 8.42 8.04 1f05B1 LYS 286 HA -0.46 0.08 0.50 -0.75 4.32 3.69 1f05B1 LYS 286 HB2 -1.38 0.08 0.11 -0.04 1.87 0.64 1f05B1 LYS 286 HB3 -0.29 -0.05 0.08 -0.04 1.79 1.49 1f05B1 LYS 286 HG2 -0.13 -0.03 -0.15 -0.04 1.46 1.10 1f05B1 LYS 286 HG3 -0.49 0.02 0.06 -0.04 1.46 1.01 1f05B1 LYS 286 HD2 -0.35 0.06 0.02 -0.04 1.69 1.38 1f05B1 LYS 286 HD3 -0.14 -0.06 -0.04 -0.04 1.68 1.41 1f05B1 LYS 286 HE2 0.03 -0.06 -0.04 -0.04 2.99 2.88 1f05B1 LYS 286 HE3 -0.07 0.06 0.00 -0.04 2.99 2.94 1f05B1 ILE 287 H 0.21 0.26 0.20 -0.55 8.25 8.37 1f05B1 ILE 287 HA 0.09 0.17 0.76 -0.75 4.18 4.45 1f05B1 ILE 287 HB 0.11 -0.03 0.01 -0.04 1.89 1.94 1f05B1 ILE 287 HG12 0.16 0.06 -0.02 -0.04 1.49 1.65 1f05B1 ILE 287 HG13 0.08 -0.04 -0.28 -0.04 1.21 0.93 1f05B1 ILE 287 HG23 0.14 0.05 -0.27 -0.04 0.93 0.81 1f05B1 ILE 287 HD13 0.12 -0.02 -0.13 -0.04 0.88 0.81 1f05B1 HIS 288 H 0.16 0.20 0.14 -0.55 8.41 8.36 1f05B1 HIS 288 HA 0.07 0.21 0.87 -0.75 4.63 5.03 1f05B1 HIS 288 HB2 0.04 0.09 -0.04 -0.04 3.26 3.31 1f05B1 HIS 288 HB3 0.04 -0.02 0.07 -0.04 3.20 3.24 1f05B1 HIS 288 HD2 0.05 -0.06 -0.23 -0.04 6.97 6.69 1f05B1 HIS 288 HE1 0.07 0.04 -0.08 -0.04 7.75 7.73 1f05B1 LEU 289 H -0.43 0.29 0.07 -0.55 8.37 7.75 1f05B1 LEU 289 HA -0.10 0.13 1.03 -0.75 4.35 4.66 1f05B1 LEU 289 HB2 0.03 0.03 0.03 -0.04 1.64 1.69 1f05B1 LEU 289 HB3 0.10 -0.02 -0.07 -0.04 1.64 1.61 1f05B1 LEU 289 HG 0.02 0.04 -0.42 -0.04 1.64 1.24 1f05B1 LEU 289 HD13 0.14 -0.02 -0.07 -0.04 0.93 0.94 1f05B1 LEU 289 HD23 0.08 0.03 -0.22 -0.04 0.89 0.74 1f05B1 ASP 290 H -0.06 0.05 0.11 -0.55 8.40 7.94 1f05B1 ASP 290 HA 0.08 0.29 0.72 -0.75 4.63 4.96 1f05B1 ASP 290 HB2 0.03 -0.05 0.20 -0.04 2.71 2.85 1f05B1 ASP 290 HB3 0.14 0.15 0.07 -0.04 2.70 3.03 1f05B1 GLU 291 H -0.20 0.23 0.14 -0.55 8.60 8.22 1f05B1 GLU 291 HA -1.91 0.10 0.35 -0.75 4.29 2.08 1f05B1 GLU 291 HB2 -0.53 0.08 0.14 -0.04 2.09 1.74 1f05B1 GLU 291 HB3 -0.34 0.01 0.11 -0.04 1.99 1.73 1f05B1 GLU 291 HG2 -0.57 -0.02 -0.11 -0.04 2.34 1.61 1f05B1 GLU 291 HG3 -2.12 -0.03 0.05 -0.04 2.34 0.20 1f05B1 LYS 292 H -0.17 0.12 -0.09 -0.55 8.42 7.73 1f05B1 LYS 292 HA -0.09 0.10 0.34 -0.75 4.32 3.92 1f05B1 LYS 292 HB2 -0.04 -0.07 0.08 -0.04 1.87 1.80 1f05B1 LYS 292 HB3 -0.04 0.09 -0.01 -0.04 1.79 1.79 1f05B1 LYS 292 HG2 -0.06 0.05 0.04 -0.04 1.46 1.46 1f05B1 LYS 292 HG3 -0.07 -0.09 0.09 -0.04 1.46 1.35 1f05B1 LYS 292 HD2 -0.04 0.05 0.01 -0.04 1.69 1.67 1f05B1 LYS 292 HD3 -0.03 0.05 0.02 -0.04 1.68 1.68 1f05B1 LYS 292 HE2 -0.01 -0.05 0.03 -0.04 2.99 2.92 1f05B1 LYS 292 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.90 1f05B1 SER 293 H -0.04 0.05 -0.16 -0.55 8.46 7.77 1f05B1 SER 293 HA 0.10 0.10 0.41 -0.75 4.49 4.34 1f05B1 SER 293 HB2 0.02 -0.06 0.14 -0.04 3.95 4.01 1f05B1 SER 293 HB3 0.07 0.10 0.08 -0.04 3.93 4.14 1f05B1 PHE 294 H -0.01 0.51 -0.29 -0.55 8.34 7.99 1f05B1 PHE 294 HA -0.01 0.01 0.35 -0.75 4.62 4.21 1f05B1 PHE 294 HB2 -0.04 0.06 -0.03 -0.04 3.15 3.10 1f05B1 PHE 294 HB3 -0.54 0.13 0.15 -0.04 3.06 2.75 1f05B1 PHE 294 HD2 -0.12 0.04 -0.10 -0.04 7.28 7.07 1f05B1 PHE 294 HE2 0.05 -0.12 -0.20 -0.04 7.38 7.08 1f05B1 PHE 294 HZ -0.20 0.05 -0.08 -0.04 7.32 7.05 1f05B1 ARG 295 H -0.15 0.70 0.00 -0.55 8.46 8.47 1f05B1 ARG 295 HA -0.55 -0.05 0.39 -0.75 4.34 3.38 1f05B1 ARG 295 HB2 -0.06 0.10 0.08 -0.04 1.90 1.98 1f05B1 ARG 295 HB3 -0.07 -0.03 0.09 -0.04 1.80 1.74 1f05B1 ARG 295 HG2 0.05 -0.14 0.07 -0.04 1.67 1.62 1f05B1 ARG 295 HG3 -0.19 0.52 0.13 -0.04 1.67 2.09 1f05B1 ARG 295 HD2 -0.16 -0.05 -0.03 -0.04 3.22 2.94 1f05B1 ARG 295 HD3 -0.05 0.04 -0.01 -0.04 3.22 3.16 1f05B1 TRP 296 H 0.08 0.44 -0.34 -0.55 7.97 7.60 1f05B1 TRP 296 HA -0.10 0.07 0.53 -0.75 4.62 4.37 1f05B1 TRP 296 HB2 -0.07 0.00 0.08 -0.04 3.23 3.20 1f05B1 TRP 296 HB3 -0.07 0.06 0.19 -0.04 3.23 3.36 1f05B1 TRP 296 HD1 -0.03 0.00 -0.10 -0.04 7.22 7.05 1f05B1 TRP 296 HE1 -0.03 0.02 -0.06 -0.04 10.20 10.09 1f05B1 TRP 296 HE3 -0.05 -0.01 0.01 -0.04 7.59 7.49 1f05B1 TRP 296 HZ2 -0.03 0.02 -0.02 -0.04 7.44 7.37 1f05B1 TRP 296 HZ3 -0.04 0.01 -0.02 -0.04 7.13 7.05 1f05B1 TRP 296 HH2 -0.03 0.02 -0.02 -0.04 7.19 7.13 1f05B1 LEU 297 H 0.04 0.78 0.11 -0.55 8.37 8.77 1f05B1 LEU 297 HA -0.24 0.05 0.39 -0.75 4.35 3.80 1f05B1 LEU 297 HB2 0.10 0.08 0.14 -0.04 1.64 1.92 1f05B1 LEU 297 HB3 -0.01 0.00 0.13 -0.04 1.64 1.72 1f05B1 LEU 297 HG 0.03 -0.16 -0.08 -0.04 1.64 1.39 1f05B1 LEU 297 HD13 0.06 0.02 0.05 -0.04 0.93 1.01 1f05B1 LEU 297 HD23 0.15 0.00 -0.08 -0.04 0.89 0.92 1f05B1 HIS 298 H -0.30 0.66 -0.27 -0.55 8.41 7.95 1f05B1 HIS 298 HA -0.23 -0.14 0.50 -0.75 4.63 4.00 1f05B1 HIS 298 HB2 -0.76 -0.06 0.05 -0.04 3.26 2.45 1f05B1 HIS 298 HB3 -0.61 0.14 0.11 -0.04 3.20 2.80 1f05B1 HIS 298 HD2 -0.17 0.07 -0.09 -0.04 6.97 6.74 1f05B1 HIS 298 HE1 0.03 -0.05 -0.05 -0.04 7.75 7.64 1f05B1 ASN 299 H -0.34 0.51 -0.14 -0.55 8.53 8.01 1f05B1 ASN 299 HA -0.36 -0.03 0.35 -0.75 4.76 3.97 1f05B1 ASN 299 HB2 -0.22 0.11 0.22 -0.04 2.88 2.94 1f05B1 ASN 299 HB3 -0.55 0.09 0.13 -0.04 2.79 2.41 1f05B1 ASN 299 HD21 -0.11 -0.01 0.03 -0.04 7.03 6.90 1f05B1 ASN 299 HD22 -0.12 -0.04 0.06 -0.04 7.74 7.60 1f05B1 GLU 300 H -0.61 0.37 -0.47 -0.55 8.60 7.35 1f05B1 GLU 300 HA -0.45 0.05 0.44 -0.75 4.29 3.59 1f05B1 GLU 300 HB2 -0.40 0.18 0.11 -0.04 2.09 1.95 1f05B1 GLU 300 HB3 -0.25 -0.06 0.08 -0.04 1.99 1.72 1f05B1 GLU 300 HG2 -1.53 0.10 0.00 -0.04 2.34 0.87 1f05B1 GLU 300 HG3 -0.43 -0.04 -0.00 -0.04 2.34 1.83 1f05B1 ASP 301 H -0.38 0.55 -0.51 -0.55 8.40 7.51 1f05B1 ASP 301 HA -0.25 0.14 0.86 -0.75 4.63 4.62 1f05B1 ASP 301 HB2 -0.19 0.05 0.13 -0.04 2.71 2.67 1f05B1 ASP 301 HB3 -0.34 0.07 0.31 -0.04 2.70 2.70 1f05B1 GLN 302 H -0.28 0.32 0.06 -0.55 8.47 8.02 1f05B1 GLN 302 HA -0.27 0.13 0.37 -0.75 4.36 3.83 1f05B1 GLN 302 HB2 -0.13 0.13 0.11 -0.04 2.15 2.22 1f05B1 GLN 302 HB3 -0.24 -0.04 0.15 -0.04 2.02 1.86 1f05B1 GLN 302 HG2 0.06 -0.04 -0.28 -0.04 2.40 2.10 1f05B1 GLN 302 HG3 -0.02 -0.01 0.01 -0.04 2.39 2.32 1f05B1 GLN 302 HE21 0.12 0.05 -0.01 -0.04 6.97 7.09 1f05B1 GLN 302 HE22 0.15 -0.03 -0.02 -0.04 7.69 7.74 1f05B1 MET 303 H -0.93 0.16 -0.06 -0.55 8.47 7.09 1f05B1 MET 303 HA -2.23 0.10 0.39 -0.75 4.52 2.03 1f05B1 MET 303 HB2 -2.13 0.08 0.10 -0.04 2.15 0.15 1f05B1 MET 303 HB3 -0.73 -0.03 0.07 -0.04 2.03 1.29 1f05B1 MET 303 HG2 -0.84 -0.00 0.04 -0.04 2.63 1.79 1f05B1 MET 303 HG3 -0.28 0.07 0.02 -0.04 2.56 2.33 1f05B1 MET 303 HE3 -0.01 0.02 -0.07 -0.04 2.10 2.00 1f05B1 ALA 304 H -0.45 0.13 -0.33 -0.55 8.40 7.21 1f05B1 ALA 304 HA -0.28 -0.01 0.34 -0.75 4.34 3.64 1f05B1 ALA 304 HB3 -0.14 0.05 0.03 -0.04 1.41 1.31 1f05B1 VAL 305 H -0.43 0.63 -0.05 -0.55 8.24 7.84 1f05B1 VAL 305 HA -0.12 -0.03 0.40 -0.75 4.13 3.63 1f05B1 VAL 305 HB -0.24 0.11 0.18 -0.04 2.12 2.13 1f05B1 VAL 305 HG13 -0.07 -0.02 -0.11 -0.04 0.97 0.73 1f05B1 VAL 305 HG23 -0.39 0.08 -0.00 -0.04 0.95 0.59 1f05B1 GLU 306 H -0.28 0.66 -0.08 -0.55 8.60 8.35 1f05B1 GLU 306 HA -0.06 0.05 0.53 -0.75 4.29 4.05 1f05B1 GLU 306 HB2 -0.04 0.04 0.11 -0.04 2.09 2.15 1f05B1 GLU 306 HB3 0.07 -0.03 0.06 -0.04 1.99 2.05 1f05B1 GLU 306 HG2 -0.02 -0.05 -0.01 -0.04 2.34 2.22 1f05B1 GLU 306 HG3 -0.10 0.35 0.10 -0.04 2.34 2.65 1f05B1 LYS 307 H -0.43 0.69 0.00 -0.55 8.42 8.13 1f05B1 LYS 307 HA -0.28 0.06 0.51 -0.75 4.32 3.86 1f05B1 LYS 307 HB2 -1.19 0.10 0.09 -0.04 1.87 0.82 1f05B1 LYS 307 HB3 -1.79 -0.09 -0.08 -0.04 1.79 -0.21 1f05B1 LYS 307 HG2 -0.28 0.06 0.04 -0.04 1.46 1.23 1f05B1 LYS 307 HG3 -0.37 -0.01 -0.10 -0.04 1.46 0.94 1f05B1 LYS 307 HD2 -0.15 -0.09 -0.01 -0.04 1.69 1.40 1f05B1 LYS 307 HD3 -0.11 -0.00 -0.02 -0.04 1.68 1.50 1f05B1 LYS 307 HE2 0.25 0.00 -0.01 -0.04 2.99 3.19 1f05B1 LYS 307 HE3 0.12 0.27 0.09 -0.04 2.99 3.42 1f05B1 LEU 308 H -0.27 0.67 -0.03 -0.55 8.37 8.19 1f05B1 LEU 308 HA 0.17 0.01 0.47 -0.75 4.35 4.24 1f05B1 LEU 308 HB2 0.28 -0.02 0.18 -0.04 1.64 2.03 1f05B1 LEU 308 HB3 0.13 0.18 0.21 -0.04 1.64 2.12 1f05B1 LEU 308 HG 0.09 -0.01 -0.28 -0.04 1.64 1.39 1f05B1 LEU 308 HD13 0.03 0.01 0.01 -0.04 0.93 0.94 1f05B1 LEU 308 HD23 0.08 -0.01 -0.02 -0.04 0.89 0.90 1f05B1 SER 309 H -0.02 0.49 -0.20 -0.55 8.46 8.19 1f05B1 SER 309 HA 0.10 -0.03 0.37 -0.75 4.49 4.17 1f05B1 SER 309 HB2 0.05 0.06 0.17 -0.04 3.95 4.19 1f05B1 SER 309 HB3 -0.00 0.11 0.20 -0.04 3.93 4.20 1f05B1 ASP 310 H -0.05 0.64 -0.09 -0.55 8.40 8.36 1f05B1 ASP 310 HA -0.01 0.03 0.51 -0.75 4.63 4.41 1f05B1 ASP 310 HB2 -0.02 0.14 0.16 -0.04 2.71 2.95 1f05B1 ASP 310 HB3 -0.06 0.02 0.09 -0.04 2.70 2.71 1f05B1 GLY 311 H -0.08 0.64 -0.26 -0.55 8.43 8.18 1f05B1 GLY 311 HA2 -0.21 -0.04 0.43 -0.51 4.01 3.68 1f05B1 GLY 311 HA3 -0.13 0.08 0.35 -0.51 4.01 3.79 1f05B1 ILE 312 H -0.01 0.56 -0.17 -0.55 8.25 8.09 1f05B1 ILE 312 HA 0.09 -0.05 0.49 -0.75 4.18 3.95 1f05B1 ILE 312 HB 0.08 0.20 0.17 -0.04 1.89 2.31 1f05B1 ILE 312 HG12 -0.03 -0.10 0.07 -0.04 1.49 1.39 1f05B1 ILE 312 HG13 0.00 0.13 0.08 -0.04 1.21 1.38 1f05B1 ILE 312 HG23 0.11 -0.01 -0.11 -0.04 0.93 0.88 1f05B1 ILE 312 HD13 -0.14 -0.02 -0.06 -0.04 0.88 0.61 1f05B1 ARG 313 H 0.03 0.47 -0.09 -0.55 8.46 8.32 1f05B1 ARG 313 HA 0.07 0.01 0.42 -0.75 4.34 4.08 1f05B1 ARG 313 HB2 0.02 0.10 0.20 -0.04 1.90 2.17 1f05B1 ARG 313 HB3 0.03 -0.01 0.00 -0.04 1.80 1.78 1f05B1 ARG 313 HG2 0.06 -0.05 0.04 -0.04 1.67 1.68 1f05B1 ARG 313 HG3 0.06 0.12 0.07 -0.04 1.67 1.88 1f05B1 ARG 313 HD2 0.03 -0.01 0.00 -0.04 3.22 3.20 1f05B1 ARG 313 HD3 0.03 -0.00 -0.01 -0.04 3.22 3.20 1f05B1 LYS 314 H -0.03 0.67 -0.11 -0.55 8.42 8.41 1f05B1 LYS 314 HA 0.03 0.05 0.42 -0.75 4.32 4.06 1f05B1 LYS 314 HB2 -0.15 0.11 0.17 -0.04 1.87 1.96 1f05B1 LYS 314 HB3 -0.05 -0.07 -0.02 -0.04 1.79 1.61 1f05B1 LYS 314 HG2 0.00 -0.02 0.03 -0.04 1.46 1.43 1f05B1 LYS 314 HG3 -0.02 0.08 0.05 -0.04 1.46 1.53 1f05B1 LYS 314 HD2 -0.05 0.00 -0.06 -0.04 1.69 1.54 1f05B1 LYS 314 HD3 -0.03 -0.06 -0.02 -0.04 1.68 1.53 1f05B1 LYS 314 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 1f05B1 LYS 314 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 1f05B1 PHE 315 H 0.01 0.57 -0.09 -0.55 8.34 8.28 1f05B1 PHE 315 HA 0.05 -0.02 0.41 -0.75 4.62 4.31 1f05B1 PHE 315 HB2 0.03 0.16 0.22 -0.04 3.15 3.53 1f05B1 PHE 315 HB3 0.04 -0.11 0.02 -0.04 3.06 2.97 1f05B1 PHE 315 HD2 0.04 -0.00 -0.02 -0.04 7.28 7.26 1f05B1 PHE 315 HE2 0.06 -0.04 -0.04 -0.04 7.38 7.32 1f05B1 PHE 315 HZ 0.22 0.00 -0.03 -0.04 7.32 7.47 1f05B1 ALA 316 H 0.18 0.69 -0.11 -0.55 8.40 8.61 1f05B1 ALA 316 HA 0.10 -0.15 0.42 -0.75 4.34 3.96 1f05B1 ALA 316 HB3 0.09 0.06 0.06 -0.04 1.41 1.57 1f05B1 ALA 317 H 0.09 0.58 -0.27 -0.55 8.40 8.26 1f05B1 ALA 317 HA 0.06 0.00 0.44 -0.75 4.34 4.09 1f05B1 ALA 317 HB3 0.06 0.06 0.12 -0.04 1.41 1.60 1f05B1 ASP 318 H 0.13 0.56 -0.04 -0.55 8.40 8.50 1f05B1 ASP 318 HA 0.08 0.03 0.44 -0.75 4.63 4.42 1f05B1 ASP 318 HB2 0.17 0.04 0.04 -0.04 2.71 2.92 1f05B1 ASP 318 HB3 0.10 0.10 -0.02 -0.04 2.70 2.84 1f05B1 ALA 319 H 0.10 0.48 -0.30 -0.55 8.40 8.14 1f05B1 ALA 319 HA 0.09 0.04 0.48 -0.75 4.34 4.20 1f05B1 ALA 319 HB3 0.06 0.02 0.15 -0.04 1.41 1.59 1f05B1 VAL 320 H 0.06 0.53 -0.00 -0.55 8.24 8.29 1f05B1 VAL 320 HA 0.05 -0.00 0.47 -0.75 4.13 3.89 1f05B1 VAL 320 HB 0.05 0.11 0.21 -0.04 2.12 2.45 1f05B1 VAL 320 HG13 0.04 -0.01 -0.06 -0.04 0.97 0.89 1f05B1 VAL 320 HG23 0.04 0.06 0.04 -0.04 0.95 1.05 1f05B1 LYS 321 H 0.06 0.64 -0.12 -0.55 8.42 8.45 1f05B1 LYS 321 HA 0.04 0.01 0.44 -0.75 4.32 4.06 1f05B1 LYS 321 HB2 0.05 0.01 0.10 -0.04 1.87 1.99 1f05B1 LYS 321 HB3 0.05 0.09 0.14 -0.04 1.79 2.03 1f05B1 LYS 321 HG2 0.04 0.01 -0.15 -0.04 1.46 1.32 1f05B1 LYS 321 HG3 0.04 -0.03 0.06 -0.04 1.46 1.49 1f05B1 LYS 321 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.66 1f05B1 LYS 321 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.64 1f05B1 LYS 321 HE2 0.03 0.02 -0.04 -0.04 2.99 2.97 1f05B1 LYS 321 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 1f05B1 LEU 322 H 0.06 0.44 -0.20 -0.55 8.37 8.12 1f05B1 LEU 322 HA 0.06 0.06 0.49 -0.75 4.35 4.20 1f05B1 LEU 322 HB2 0.07 0.01 0.14 -0.04 1.64 1.81 1f05B1 LEU 322 HB3 0.09 0.07 0.19 -0.04 1.64 1.95 1f05B1 LEU 322 HG 0.11 0.01 -0.20 -0.04 1.64 1.51 1f05B1 LEU 322 HD13 0.07 -0.00 0.01 -0.04 0.93 0.97 1f05B1 LEU 322 HD23 0.19 -0.02 -0.05 -0.04 0.89 0.97 1f05B1 GLU 323 H 0.06 0.50 -0.15 -0.55 8.60 8.47 1f05B1 GLU 323 HA 0.07 0.04 0.40 -0.75 4.29 4.04 1f05B1 GLU 323 HB2 0.05 0.10 0.22 -0.04 2.09 2.42 1f05B1 GLU 323 HB3 0.05 -0.06 -0.00 -0.04 1.99 1.94 1f05B1 GLU 323 HG2 0.05 -0.02 0.02 -0.04 2.34 2.34 1f05B1 GLU 323 HG3 0.05 0.27 0.09 -0.04 2.34 2.71 1f05B1 ARG 324 H 0.05 0.57 -0.05 -0.55 8.46 8.47 1f05B1 ARG 324 HA 0.05 -0.01 0.36 -0.75 4.34 3.99 1f05B1 ARG 324 HB2 0.04 0.00 0.12 -0.04 1.90 2.03 1f05B1 ARG 324 HB3 0.04 0.09 0.19 -0.04 1.80 2.08 1f05B1 ARG 324 HG2 0.04 0.03 -0.36 -0.04 1.67 1.34 1f05B1 ARG 324 HG3 0.04 -0.03 -0.03 -0.04 1.67 1.60 1f05B1 ARG 324 HD2 0.03 0.02 -0.00 -0.04 3.22 3.23 1f05B1 ARG 324 HD3 0.03 -0.01 -0.04 -0.04 3.22 3.17 1f05B1 MET 325 H 0.05 0.52 -0.12 -0.55 8.47 8.38 1f05B1 MET 325 HA 0.04 -0.00 0.37 -0.75 4.52 4.18 1f05B1 MET 325 HB2 0.04 -0.05 0.09 -0.04 2.15 2.19 1f05B1 MET 325 HB3 0.04 0.25 0.19 -0.04 2.03 2.47 1f05B1 MET 325 HG2 0.05 -0.03 -0.04 -0.04 2.63 2.56 1f05B1 MET 325 HG3 0.05 0.09 -0.22 -0.04 2.56 2.44 1f05B1 MET 325 HE3 0.05 -0.00 -0.11 -0.04 2.10 2.00 1f05B1 LEU 326 H 0.06 0.42 -0.43 -0.55 8.37 7.87 1f05B1 LEU 326 HA 0.04 0.06 0.51 -0.75 4.35 4.20 1f05B1 LEU 326 HB2 0.07 0.18 0.22 -0.04 1.64 2.08 1f05B1 LEU 326 HB3 0.06 -0.07 -0.04 -0.04 1.64 1.55 1f05B1 LEU 326 HG 0.07 0.03 0.00 -0.04 1.64 1.70 1f05B1 LEU 326 HD13 0.09 -0.02 -0.07 -0.04 0.93 0.88 1f05B1 LEU 326 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 1f05B1 THR 327 H 0.09 0.67 0.10 -0.55 8.28 8.58 1f05B1 THR 327 HA 0.25 0.03 0.39 -0.75 4.39 4.30 1f05B1 THR 327 HB 0.24 -0.06 0.00 -0.04 4.32 4.47 1f05B1 THR 327 HG23 0.11 0.11 -0.03 -0.04 1.22 1.37 1f05B1 GLU 328 H 0.07 0.63 -0.17 -0.55 8.60 8.58 1f05B1 GLU 328 HA 0.07 0.11 0.38 -0.75 4.29 4.10 1f05B1 GLU 328 HB2 0.04 0.16 0.08 -0.04 2.09 2.33 1f05B1 GLU 328 HB3 0.04 -0.06 0.02 -0.04 1.99 1.95 1f05B1 GLU 328 HG2 0.05 0.09 0.01 -0.04 2.34 2.45 1f05B1 GLU 328 HG3 0.04 -0.06 -0.04 -0.04 2.34 2.23 1f05B1 ARG 329 H 0.03 0.21 -0.67 -0.55 8.46 7.47 1f05B1 ARG 329 HA 0.00 0.09 0.70 -0.75 4.34 4.37 1f05B1 ARG 329 HB2 0.02 0.12 0.14 -0.04 1.90 2.14 1f05B1 ARG 329 HB3 -0.00 0.09 0.17 -0.04 1.80 2.02 1f05B1 ARG 329 HG2 -0.02 -0.01 -0.06 -0.04 1.67 1.53 1f05B1 ARG 329 HG3 -0.00 -0.04 0.10 -0.04 1.67 1.69 1f05B1 ARG 329 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 1f05B1 ARG 329 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.15 1f05B1 MET 330 H -0.08 0.35 -0.03 -0.55 8.47 8.16 1f05B1 MET 330 HA -0.21 0.22 1.00 -0.75 4.52 4.78 1f05B1 MET 330 HB2 -0.56 -0.03 0.14 -0.04 2.15 1.65 1f05B1 MET 330 HB3 -0.22 -0.03 -0.03 -0.04 2.03 1.71 1f05B1 MET 330 HG2 -0.15 0.39 0.04 -0.04 2.63 2.87 1f05B1 MET 330 HG3 -0.86 -0.04 -0.12 -0.04 2.56 1.50 1f05B1 MET 330 HE3 -0.23 0.02 -0.12 -0.04 2.10 1.72 1f05B1 PHE 331 H 0.01 0.08 -0.02 -0.55 8.34 7.86 1f05B1 PHE 331 HA 0.01 0.10 0.68 -0.75 4.62 4.66 1f05B1 PHE 331 HB2 0.01 0.16 -0.02 -0.04 3.15 3.25 1f05B1 PHE 331 HB3 0.01 -0.09 0.09 -0.04 3.06 3.02 1f05B1 PHE 331 HD2 0.01 -0.03 0.04 -0.04 7.28 7.26 1f05B1 PHE 331 HE2 0.00 -0.01 -0.03 -0.04 7.38 7.31 1f05B1 PHE 331 HZ -0.00 -0.00 -0.09 -0.04 7.32 7.18 1f05B1 ASN 332 H 0.07 -0.06 -0.14 -0.55 8.53 7.86 1f05B1 ASN 332 HA 0.05 0.34 0.29 -0.75 4.76 4.69 1f05B1 ASN 332 HB2 0.06 0.20 0.03 -0.04 2.88 3.14 1f05B1 ASN 332 HB3 0.04 -0.05 0.08 -0.04 2.79 2.82 1f05B1 ASN 332 HD21 0.02 -0.01 -0.05 -0.04 7.03 6.95 1f05B1 ASN 332 HD22 0.02 -0.04 -0.00 -0.04 7.74 7.68