============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. TYR 7 0.840 31.689 64.275 57.851 -99.200 -91.000 TRP 8 1.040 31.335 69.096 61.106 -99.200 -91.000 TRP6 8 1.020 31.521 70.450 59.182 -99.200 -91.000 TYR 23 0.840 33.093 42.737 58.360 -99.200 -91.000 TYR 28 0.840 37.818 55.014 64.104 -99.200 -91.000 HIS 31 0.900 40.245 65.197 64.555 -99.200 -91.000 TYR 33 0.840 36.689 69.452 62.938 -99.200 -91.000 TRP 41 1.040 36.860 72.855 58.591 -99.200 -91.000 TRP6 41 1.020 38.634 71.300 58.692 -99.200 -91.000 PHE 46 1.000 44.211 76.075 55.076 -99.200 -91.000 PHE 52 1.000 45.184 68.027 46.086 -99.200 -91.000 TYR 57 0.840 40.479 66.013 59.372 -99.200 -91.000 TYR 58 0.840 42.339 57.285 57.741 -99.200 -91.000 TYR 74 0.840 45.429 54.527 53.528 -99.200 -91.000 HIS 79 0.900 41.787 45.993 57.206 -99.200 -91.000 TYR 104 0.840 28.338 61.414 46.583 -99.200 -91.000 TYR 111 0.840 23.689 69.490 52.752 -99.200 -91.000 PHE 115 1.000 14.117 67.275 50.559 -99.200 -91.000 PHE 122 1.000 15.453 60.777 46.448 -99.200 -91.000 PHE 133 1.000 22.292 49.048 44.509 -99.200 -91.000 HIS 139 0.900 23.081 35.061 41.825 -99.200 -91.000 TYR 142 0.840 26.570 39.962 54.023 -99.200 -91.000 HIS 147 0.900 34.400 35.462 51.626 -99.200 -91.000 HIS 150 0.900 34.989 49.396 49.424 -99.200 -91.000 PHE 153 1.000 30.280 47.334 56.403 -99.200 -91.000 TYR 156 0.840 22.757 49.550 57.889 -99.200 -91.000 TYR 164 0.840 16.573 57.585 59.735 -99.200 -91.000 PHE 173 1.000 12.423 47.451 45.125 -99.200 -91.000 PHE 179 1.000 22.885 44.950 52.246 -99.200 -91.000 TYR 192 0.840 29.230 52.500 64.937 -99.200 -91.000 TYR 198 0.840 24.293 54.602 64.678 -99.200 -91.000 TRP 201 1.040 17.660 64.045 62.139 -99.200 -91.000 TRP6 201 1.020 16.150 62.326 61.532 -99.200 -91.000 TRP 206 1.040 24.031 69.849 62.921 -99.200 -91.000 TRP6 206 1.020 26.344 69.456 63.264 -99.200 -91.000 PHE 210 1.000 16.408 63.281 55.524 -99.200 -91.000 HIS 215 0.900 24.814 65.339 67.234 -99.200 -91.000 TYR 228 0.840 -0.670 54.814 84.400 -99.200 -91.000 TYR 229 0.840 -3.686 58.362 77.652 -99.200 -91.000 PHE 241 1.000 12.213 51.913 73.846 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bg5A1 MET 1 HA -0.03 -0.06 0.02 -0.75 4.52 3.70 1bg5A1 MET 1 HB2 0.01 0.01 0.02 -0.04 2.15 2.14 1bg5A1 MET 1 HB3 -0.00 -0.02 0.11 -0.04 2.03 2.08 1bg5A1 MET 1 HG2 -0.02 -0.02 -0.00 -0.04 2.63 2.55 1bg5A1 MET 1 HG3 -0.03 0.01 -0.03 -0.04 2.56 2.47 1bg5A1 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 1bg5A1 SER 2 H -0.00 0.13 -0.12 -0.55 8.46 7.93 1bg5A1 SER 2 HA -0.00 -0.05 0.29 -0.75 4.49 3.97 1bg5A1 SER 2 HB2 0.02 0.45 0.51 -0.04 3.95 4.88 1bg5A1 SER 2 HB3 0.03 0.02 0.08 -0.04 3.93 4.01 1bg5A1 PRO 3 HA -0.20 0.06 0.37 -0.51 4.44 4.16 1bg5A1 PRO 3 HB2 0.08 0.02 -0.06 -0.04 2.28 2.28 1bg5A1 PRO 3 HB3 0.00 -0.06 0.08 -0.04 2.02 2.00 1bg5A1 PRO 3 HG2 0.17 0.20 0.22 -0.04 2.03 2.59 1bg5A1 PRO 3 HG3 0.14 0.03 0.10 -0.04 2.03 2.27 1bg5A1 PRO 3 HD2 0.06 0.21 0.03 -0.04 3.68 3.94 1bg5A1 PRO 3 HD3 0.05 0.09 0.17 -0.04 3.65 3.92 1bg5A1 ILE 4 H -0.38 0.04 0.09 -0.55 8.25 7.45 1bg5A1 ILE 4 HA 0.01 0.49 0.95 -0.75 4.18 4.87 1bg5A1 ILE 4 HB 0.14 -0.03 -0.05 -0.04 1.89 1.91 1bg5A1 ILE 4 HG12 -0.08 0.07 0.14 -0.04 1.49 1.58 1bg5A1 ILE 4 HG13 0.06 -0.06 0.06 -0.04 1.21 1.23 1bg5A1 ILE 4 HG23 -0.21 -0.06 -0.17 -0.04 0.93 0.45 1bg5A1 ILE 4 HD13 -0.02 -0.02 -0.06 -0.04 0.88 0.74 1bg5A1 LEU 5 H 0.16 0.48 0.32 -0.55 8.37 8.77 1bg5A1 LEU 5 HA 0.17 0.04 0.50 -0.75 4.35 4.31 1bg5A1 LEU 5 HB2 0.28 0.14 0.10 -0.04 1.64 2.11 1bg5A1 LEU 5 HB3 0.15 0.01 -0.06 -0.04 1.64 1.70 1bg5A1 LEU 5 HG 0.05 -0.03 -0.08 -0.04 1.64 1.54 1bg5A1 LEU 5 HD13 -0.02 0.02 -0.13 -0.04 0.93 0.76 1bg5A1 LEU 5 HD23 0.05 -0.01 -0.13 -0.04 0.89 0.76 1bg5A1 GLY 6 H 0.14 -0.07 0.12 -0.55 8.43 8.07 1bg5A1 GLY 6 HA2 0.25 -0.12 0.43 -0.51 4.01 4.06 1bg5A1 GLY 6 HA3 -1.28 0.14 0.44 -0.51 4.01 2.80 1bg5A1 TYR 7 H -0.44 0.18 0.37 -0.55 8.29 7.85 1bg5A1 TYR 7 HA -0.30 -0.15 0.44 -0.75 4.56 3.80 1bg5A1 TYR 7 HB2 -0.09 -0.05 0.08 -0.04 3.06 2.96 1bg5A1 TYR 7 HB3 -0.04 0.11 -0.13 -0.04 2.98 2.89 1bg5A1 TYR 7 HD2 0.01 0.04 -0.16 -0.04 7.15 6.99 1bg5A1 TYR 7 HE2 0.04 0.32 -0.15 -0.04 6.85 7.02 1bg5A1 TRP 8 H -0.08 0.22 0.16 -0.55 7.97 7.72 1bg5A1 TRP 8 HA -0.15 0.03 0.69 -0.75 4.62 4.43 1bg5A1 TRP 8 HB2 -1.71 -0.02 -0.29 -0.04 3.23 1.17 1bg5A1 TRP 8 HB3 -0.74 -0.25 0.08 -0.04 3.23 2.28 1bg5A1 TRP 8 HD1 0.20 0.35 -0.08 -0.04 7.22 7.65 1bg5A1 TRP 8 HE1 0.27 -0.05 -0.35 -0.04 10.20 10.03 1bg5A1 TRP 8 HE3 -0.53 -0.00 -0.14 -0.04 7.59 6.88 1bg5A1 TRP 8 HZ2 0.06 -0.00 -0.00 -0.04 7.44 7.45 1bg5A1 TRP 8 HZ3 -0.21 0.02 -0.04 -0.04 7.13 6.86 1bg5A1 TRP 8 HH2 -0.05 0.01 -0.00 -0.04 7.19 7.10 1bg5A1 LYS 9 H 0.46 0.06 0.12 -0.55 8.42 8.51 1bg5A1 LYS 9 HA 0.24 0.21 0.74 -0.75 4.32 4.75 1bg5A1 LYS 9 HB2 0.49 0.34 -0.02 -0.04 1.87 2.63 1bg5A1 LYS 9 HB3 0.73 -0.16 0.06 -0.04 1.79 2.38 1bg5A1 LYS 9 HG2 0.27 -0.09 0.01 -0.04 1.46 1.62 1bg5A1 LYS 9 HG3 0.86 0.01 0.05 -0.04 1.46 2.34 1bg5A1 LYS 9 HD2 0.08 0.04 0.05 -0.04 1.69 1.81 1bg5A1 LYS 9 HD3 0.17 0.02 0.06 -0.04 1.68 1.90 1bg5A1 LYS 9 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 1bg5A1 LYS 9 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.96 1bg5A1 ILE 10 H -0.22 -0.14 -0.06 -0.55 8.25 7.27 1bg5A1 ILE 10 HA -0.39 0.15 0.41 -0.75 4.18 3.60 1bg5A1 ILE 10 HB -0.43 -0.11 -0.02 -0.04 1.89 1.29 1bg5A1 ILE 10 HG12 -0.93 -0.16 -0.15 -0.04 1.49 0.21 1bg5A1 ILE 10 HG13 -0.83 0.07 -0.22 -0.04 1.21 0.19 1bg5A1 ILE 10 HG23 -0.12 -0.03 -0.49 -0.04 0.93 0.25 1bg5A1 ILE 10 HD13 -2.46 0.01 -0.18 -0.04 0.88 -1.80 1bg5A1 LYS 11 H -0.23 0.40 0.07 -0.55 8.42 8.10 1bg5A1 LYS 11 HA -0.06 0.06 0.40 -0.75 4.32 3.96 1bg5A1 LYS 11 HB2 -0.17 0.34 0.15 -0.04 1.87 2.15 1bg5A1 LYS 11 HB3 -0.24 0.03 0.45 -0.04 1.79 1.99 1bg5A1 LYS 11 HG2 -0.14 -0.13 0.06 -0.04 1.46 1.20 1bg5A1 LYS 11 HG3 -0.15 0.08 0.10 -0.04 1.46 1.45 1bg5A1 LYS 11 HD2 -0.23 -0.04 0.13 -0.04 1.69 1.50 1bg5A1 LYS 11 HD3 -0.19 0.00 0.11 -0.04 1.68 1.57 1bg5A1 LYS 11 HE2 -0.00 -0.09 0.01 -0.04 2.99 2.86 1bg5A1 LYS 11 HE3 -0.06 -0.03 0.06 -0.04 2.99 2.92 1bg5A1 GLY 12 H -0.20 0.17 0.23 -0.55 8.43 8.09 1bg5A1 GLY 12 HA2 -0.16 -0.14 0.42 -0.51 4.01 3.62 1bg5A1 GLY 12 HA3 -0.19 0.16 0.42 -0.51 4.01 3.90 1bg5A1 LEU 13 H -0.19 0.03 0.13 -0.55 8.37 7.79 1bg5A1 LEU 13 HA -0.25 -0.03 0.36 -0.75 4.35 3.68 1bg5A1 LEU 13 HB2 -0.19 0.30 0.09 -0.04 1.64 1.80 1bg5A1 LEU 13 HB3 -0.47 -0.06 -0.00 -0.04 1.64 1.06 1bg5A1 LEU 13 HG 0.04 0.03 0.09 -0.04 1.64 1.76 1bg5A1 LEU 13 HD13 0.09 -0.03 0.02 -0.04 0.93 0.97 1bg5A1 LEU 13 HD23 -0.15 -0.04 -0.21 -0.04 0.89 0.45 1bg5A1 VAL 14 H -0.35 0.47 0.05 -0.55 8.24 7.85 1bg5A1 VAL 14 HA -0.26 0.08 0.69 -0.75 4.13 3.89 1bg5A1 VAL 14 HB -1.27 0.00 -0.17 -0.04 2.12 0.64 1bg5A1 VAL 14 HG13 -0.05 0.03 -0.13 -0.04 0.97 0.78 1bg5A1 VAL 14 HG23 -0.21 -0.01 0.06 -0.04 0.95 0.74 1bg5A1 GLN 15 H -0.15 0.09 0.06 -0.55 8.47 7.93 1bg5A1 GLN 15 HA 0.00 0.16 0.47 -0.75 4.36 4.24 1bg5A1 GLN 15 HB2 -0.08 -0.03 -0.19 -0.04 2.15 1.81 1bg5A1 GLN 15 HB3 -0.01 0.02 -0.11 -0.04 2.02 1.87 1bg5A1 GLN 15 HG2 0.01 0.10 0.03 -0.04 2.40 2.49 1bg5A1 GLN 15 HG3 -0.07 0.02 0.00 -0.04 2.39 2.30 1bg5A1 GLN 15 HE21 0.40 0.00 -0.04 -0.04 6.97 7.29 1bg5A1 GLN 15 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 1bg5A1 PRO 16 HA 0.06 0.17 0.27 -0.51 4.44 4.43 1bg5A1 PRO 16 HB2 -0.01 0.01 -0.17 -0.04 2.28 2.07 1bg5A1 PRO 16 HB3 0.06 0.00 -0.22 -0.04 2.02 1.82 1bg5A1 PRO 16 HG2 -0.05 0.01 -0.03 -0.04 2.03 1.92 1bg5A1 PRO 16 HG3 -0.03 0.15 0.05 -0.04 2.03 2.16 1bg5A1 PRO 16 HD2 -0.11 0.01 -0.16 -0.04 3.68 3.37 1bg5A1 PRO 16 HD3 -0.09 0.10 0.07 -0.04 3.65 3.70 1bg5A1 THR 17 H -0.09 0.13 -0.74 -0.55 8.28 7.04 1bg5A1 THR 17 HA -0.13 0.02 0.39 -0.75 4.39 3.92 1bg5A1 THR 17 HB -0.13 0.22 0.03 -0.04 4.32 4.40 1bg5A1 THR 17 HG23 -0.19 0.00 -0.24 -0.04 1.22 0.75 1bg5A1 ARG 18 H -0.09 0.36 -0.04 -0.55 8.46 8.13 1bg5A1 ARG 18 HA -0.19 0.04 0.30 -0.75 4.34 3.74 1bg5A1 ARG 18 HB2 0.02 0.03 0.26 -0.04 1.90 2.17 1bg5A1 ARG 18 HB3 0.05 0.01 -0.07 -0.04 1.80 1.74 1bg5A1 ARG 18 HG2 0.12 -0.00 -0.04 -0.04 1.67 1.71 1bg5A1 ARG 18 HG3 0.04 -0.00 -0.01 -0.04 1.67 1.66 1bg5A1 ARG 18 HD2 0.18 -0.03 -0.03 -0.04 3.22 3.31 1bg5A1 ARG 18 HD3 0.24 0.05 -0.06 -0.04 3.22 3.42 1bg5A1 LEU 19 H -0.09 0.69 -0.12 -0.55 8.37 8.31 1bg5A1 LEU 19 HA -0.32 0.05 0.32 -0.75 4.35 3.64 1bg5A1 LEU 19 HB2 0.01 0.06 0.04 -0.04 1.64 1.71 1bg5A1 LEU 19 HB3 -0.23 -0.02 -0.04 -0.04 1.64 1.31 1bg5A1 LEU 19 HG 0.32 -0.02 -0.04 -0.04 1.64 1.86 1bg5A1 LEU 19 HD13 0.33 0.01 -0.05 -0.04 0.93 1.17 1bg5A1 LEU 19 HD23 0.37 -0.01 -0.07 -0.04 0.89 1.13 1bg5A1 LEU 20 H -0.37 0.41 -0.28 -0.55 8.37 7.59 1bg5A1 LEU 20 HA -1.08 -0.09 0.29 -0.75 4.35 2.72 1bg5A1 LEU 20 HB2 -0.24 0.12 0.17 -0.04 1.64 1.65 1bg5A1 LEU 20 HB3 -0.25 0.14 -0.02 -0.04 1.64 1.47 1bg5A1 LEU 20 HG 0.09 -0.13 0.02 -0.04 1.64 1.58 1bg5A1 LEU 20 HD13 -0.11 0.00 -0.08 -0.04 0.93 0.70 1bg5A1 LEU 20 HD23 -0.29 -0.01 0.02 -0.04 0.89 0.56 1bg5A1 LEU 21 H -0.32 0.42 -0.72 -0.55 8.37 7.19 1bg5A1 LEU 21 HA -0.23 -0.00 0.45 -0.75 4.35 3.81 1bg5A1 LEU 21 HB2 -0.35 0.23 0.12 -0.04 1.64 1.60 1bg5A1 LEU 21 HB3 -0.40 0.01 -0.05 -0.04 1.64 1.15 1bg5A1 LEU 21 HG -0.33 0.02 -0.16 -0.04 1.64 1.14 1bg5A1 LEU 21 HD13 -0.73 -0.04 -0.24 -0.04 0.93 -0.13 1bg5A1 LEU 21 HD23 -0.38 -0.01 -0.14 -0.04 0.89 0.31 1bg5A1 GLU 22 H -0.32 0.65 -0.11 -0.55 8.60 8.28 1bg5A1 GLU 22 HA -0.08 0.16 0.60 -0.75 4.29 4.22 1bg5A1 GLU 22 HB2 -0.20 -0.09 -0.02 -0.04 2.09 1.74 1bg5A1 GLU 22 HB3 -0.11 0.07 0.01 -0.04 1.99 1.92 1bg5A1 GLU 22 HG2 -0.65 0.14 0.14 -0.04 2.34 1.93 1bg5A1 GLU 22 HG3 -0.97 -0.08 0.01 -0.04 2.34 1.25 1bg5A1 TYR 23 H -0.19 0.30 -0.04 -0.55 8.29 7.81 1bg5A1 TYR 23 HA -0.08 -0.04 0.30 -0.75 4.56 3.98 1bg5A1 TYR 23 HB2 -0.21 -0.02 0.04 -0.04 3.06 2.82 1bg5A1 TYR 23 HB3 -0.28 0.09 0.03 -0.04 2.98 2.79 1bg5A1 TYR 23 HD2 0.10 0.05 -0.30 -0.04 7.15 6.96 1bg5A1 TYR 23 HE2 -0.02 0.01 -0.03 -0.04 6.85 6.76 1bg5A1 LEU 24 H -0.06 0.34 -0.33 -0.55 8.37 7.78 1bg5A1 LEU 24 HA -0.01 0.08 0.51 -0.75 4.35 4.17 1bg5A1 LEU 24 HB2 -0.24 0.14 0.06 -0.04 1.64 1.56 1bg5A1 LEU 24 HB3 -0.40 0.00 0.06 -0.04 1.64 1.26 1bg5A1 LEU 24 HG -0.72 0.00 0.04 -0.04 1.64 0.92 1bg5A1 LEU 24 HD13 0.08 0.00 -0.14 -0.04 0.93 0.83 1bg5A1 LEU 24 HD23 -0.59 0.02 -0.01 -0.04 0.89 0.27 1bg5A1 GLU 25 H -0.08 0.51 -0.69 -0.55 8.60 7.79 1bg5A1 GLU 25 HA -0.03 0.08 0.28 -0.75 4.29 3.86 1bg5A1 GLU 25 HB2 -0.06 -0.04 -0.19 -0.04 2.09 1.76 1bg5A1 GLU 25 HB3 -0.01 0.15 0.11 -0.04 1.99 2.19 1bg5A1 GLU 25 HG2 -0.00 -0.06 0.08 -0.04 2.34 2.32 1bg5A1 GLU 25 HG3 -0.01 0.03 0.13 -0.04 2.34 2.45 1bg5A1 GLU 26 H -0.03 0.04 -0.46 -0.55 8.60 7.60 1bg5A1 GLU 26 HA 0.06 0.03 0.42 -0.75 4.29 4.05 1bg5A1 GLU 26 HB2 -0.05 -0.07 -0.02 -0.04 2.09 1.91 1bg5A1 GLU 26 HB3 0.01 0.03 -0.04 -0.04 1.99 1.95 1bg5A1 GLU 26 HG2 0.05 -0.07 -0.08 -0.04 2.34 2.21 1bg5A1 GLU 26 HG3 0.11 0.07 0.02 -0.04 2.34 2.49 1bg5A1 LYS 27 H 0.10 0.12 0.18 -0.55 8.42 8.27 1bg5A1 LYS 27 HA 0.09 0.13 0.81 -0.75 4.32 4.59 1bg5A1 LYS 27 HB2 0.03 0.15 -0.03 -0.04 1.87 1.98 1bg5A1 LYS 27 HB3 0.03 -0.02 0.07 -0.04 1.79 1.82 1bg5A1 LYS 27 HG2 0.03 -0.03 0.05 -0.04 1.46 1.47 1bg5A1 LYS 27 HG3 0.05 0.04 0.11 -0.04 1.46 1.62 1bg5A1 LYS 27 HD2 0.07 -0.04 0.16 -0.04 1.69 1.84 1bg5A1 LYS 27 HD3 0.09 0.06 0.29 -0.04 1.68 2.07 1bg5A1 LYS 27 HE2 0.04 0.07 -0.01 -0.04 2.99 3.04 1bg5A1 LYS 27 HE3 0.04 -0.04 0.04 -0.04 2.99 2.98 1bg5A1 TYR 28 H -0.13 0.25 0.19 -0.55 8.29 8.05 1bg5A1 TYR 28 HA -0.00 0.07 0.53 -0.75 4.56 4.40 1bg5A1 TYR 28 HB2 0.03 0.06 -0.01 -0.04 3.06 3.09 1bg5A1 TYR 28 HB3 0.05 0.03 -0.37 -0.04 2.98 2.66 1bg5A1 TYR 28 HD2 0.02 0.12 -0.29 -0.04 7.15 6.96 1bg5A1 TYR 28 HE2 0.01 -0.01 -0.16 -0.04 6.85 6.65 1bg5A1 GLU 29 H 0.03 0.81 0.25 -0.55 8.60 9.13 1bg5A1 GLU 29 HA -0.21 0.16 0.83 -0.75 4.29 4.32 1bg5A1 GLU 29 HB2 -0.07 0.09 0.04 -0.04 2.09 2.11 1bg5A1 GLU 29 HB3 -0.14 -0.09 0.03 -0.04 1.99 1.74 1bg5A1 GLU 29 HG2 -0.10 -0.05 0.01 -0.04 2.34 2.16 1bg5A1 GLU 29 HG3 -0.12 0.06 0.06 -0.04 2.34 2.30 1bg5A1 GLU 30 H -0.16 0.27 0.15 -0.55 8.60 8.31 1bg5A1 GLU 30 HA -0.10 -0.10 0.46 -0.75 4.29 3.80 1bg5A1 GLU 30 HB2 0.16 -0.16 0.14 -0.04 2.09 2.19 1bg5A1 GLU 30 HB3 0.25 0.26 0.03 -0.04 1.99 2.49 1bg5A1 GLU 30 HG2 0.05 0.06 -0.27 -0.04 2.34 2.14 1bg5A1 GLU 30 HG3 0.05 -0.01 -0.30 -0.04 2.34 2.05 1bg5A1 HIS 31 H 0.67 0.07 0.21 -0.55 8.41 8.81 1bg5A1 HIS 31 HA -0.02 0.16 0.77 -0.75 4.63 4.78 1bg5A1 HIS 31 HB2 -0.24 0.01 -0.11 -0.04 3.26 2.88 1bg5A1 HIS 31 HB3 -0.11 0.03 0.01 -0.04 3.20 3.09 1bg5A1 HIS 31 HD2 0.04 0.03 -0.05 -0.04 6.97 6.93 1bg5A1 HIS 31 HE1 0.14 0.08 -0.13 -0.04 7.75 7.80 1bg5A1 LEU 32 H 0.07 0.17 -0.00 -0.55 8.37 8.07 1bg5A1 LEU 32 HA 0.20 0.33 0.66 -0.75 4.35 4.79 1bg5A1 LEU 32 HB2 0.15 -0.04 0.08 -0.04 1.64 1.78 1bg5A1 LEU 32 HB3 0.17 0.16 -0.01 -0.04 1.64 1.91 1bg5A1 LEU 32 HG 0.07 -0.12 0.00 -0.04 1.64 1.55 1bg5A1 LEU 32 HD13 0.04 -0.01 0.03 -0.04 0.93 0.95 1bg5A1 LEU 32 HD23 0.09 0.03 -0.09 -0.04 0.89 0.88 1bg5A1 TYR 33 H 0.36 0.31 -0.19 -0.55 8.29 8.21 1bg5A1 TYR 33 HA 0.08 0.01 0.28 -0.75 4.56 4.18 1bg5A1 TYR 33 HB2 -0.85 -0.02 0.06 -0.04 3.06 2.22 1bg5A1 TYR 33 HB3 -0.06 -0.05 -0.06 -0.04 2.98 2.76 1bg5A1 TYR 33 HD2 -0.19 0.04 -0.14 -0.04 7.15 6.82 1bg5A1 TYR 33 HE2 0.07 -0.02 -0.22 -0.04 6.85 6.64 1bg5A1 GLU 34 H 0.30 0.09 0.04 -0.55 8.60 8.48 1bg5A1 GLU 34 HA 0.39 0.26 0.92 -0.75 4.29 5.11 1bg5A1 GLU 34 HB2 0.07 -0.11 0.03 -0.04 2.09 2.03 1bg5A1 GLU 34 HB3 0.00 -0.02 0.06 -0.04 1.99 1.99 1bg5A1 GLU 34 HG2 0.13 0.10 -0.21 -0.04 2.34 2.32 1bg5A1 GLU 34 HG3 0.05 -0.01 -0.03 -0.04 2.34 2.31 1bg5A1 ARG 35 H -0.79 0.24 0.10 -0.55 8.46 7.46 1bg5A1 ARG 35 HA -0.74 0.09 0.33 -0.75 4.34 3.27 1bg5A1 ARG 35 HB2 -0.41 -0.11 0.15 -0.04 1.90 1.49 1bg5A1 ARG 35 HB3 -0.50 0.09 0.06 -0.04 1.80 1.41 1bg5A1 ARG 35 HG2 -1.46 0.04 0.01 -0.04 1.67 0.23 1bg5A1 ARG 35 HG3 -2.61 -0.00 0.10 -0.04 1.67 -0.89 1bg5A1 ARG 35 HD2 -0.46 0.08 -0.01 -0.04 3.22 2.79 1bg5A1 ARG 35 HD3 -0.38 -0.05 0.03 -0.04 3.22 2.78 1bg5A1 ASP 36 H -0.15 0.18 0.04 -0.55 8.40 7.92 1bg5A1 ASP 36 HA 0.03 0.18 0.65 -0.75 4.63 4.74 1bg5A1 ASP 36 HB2 -0.02 0.03 0.01 -0.04 2.71 2.68 1bg5A1 ASP 36 HB3 -0.00 0.05 0.15 -0.04 2.70 2.85 1bg5A1 GLU 37 H 0.05 0.23 -0.63 -0.55 8.60 7.70 1bg5A1 GLU 37 HA 0.07 0.13 0.59 -0.75 4.29 4.32 1bg5A1 GLU 37 HB2 0.05 -0.02 0.01 -0.04 2.09 2.08 1bg5A1 GLU 37 HB3 0.15 -0.20 0.12 -0.04 1.99 2.02 1bg5A1 GLU 37 HG2 0.05 -0.02 0.16 -0.04 2.34 2.50 1bg5A1 GLU 37 HG3 0.03 0.07 0.04 -0.04 2.34 2.44 1bg5A1 GLY 38 H 0.22 0.37 -0.39 -0.55 8.43 8.08 1bg5A1 GLY 38 HA2 0.44 0.00 0.41 -0.51 4.01 4.36 1bg5A1 GLY 38 HA3 0.48 0.16 0.33 -0.51 4.01 4.47 1bg5A1 ASP 39 H 0.17 0.13 -1.25 -0.55 8.40 6.90 1bg5A1 ASP 39 HA 0.13 0.11 0.62 -0.75 4.63 4.74 1bg5A1 ASP 39 HB2 0.08 0.05 0.04 -0.04 2.71 2.83 1bg5A1 ASP 39 HB3 0.08 0.05 0.05 -0.04 2.70 2.84 1bg5A1 LYS 40 H 0.18 0.56 0.08 -0.55 8.42 8.69 1bg5A1 LYS 40 HA 0.10 0.06 0.39 -0.75 4.32 4.11 1bg5A1 LYS 40 HB2 0.06 -0.03 0.13 -0.04 1.87 2.00 1bg5A1 LYS 40 HB3 0.14 0.35 0.27 -0.04 1.79 2.51 1bg5A1 LYS 40 HG2 0.22 0.00 -0.43 -0.04 1.46 1.22 1bg5A1 LYS 40 HG3 0.02 -0.00 -0.00 -0.04 1.46 1.43 1bg5A1 LYS 40 HD2 -0.13 -0.01 -0.01 -0.04 1.69 1.50 1bg5A1 LYS 40 HD3 -0.96 -0.01 -0.13 -0.04 1.68 0.53 1bg5A1 LYS 40 HE2 -0.12 0.01 -0.05 -0.04 2.99 2.79 1bg5A1 LYS 40 HE3 -0.13 0.00 -0.04 -0.04 2.99 2.79 1bg5A1 TRP 41 H 0.42 0.03 -0.69 -0.55 7.97 7.18 1bg5A1 TRP 41 HA 0.17 0.11 0.31 -0.75 4.62 4.46 1bg5A1 TRP 41 HB2 -0.26 -0.02 0.04 -0.04 3.23 2.94 1bg5A1 TRP 41 HB3 -0.04 0.12 0.10 -0.04 3.23 3.37 1bg5A1 TRP 41 HD1 -0.12 -0.01 -0.02 -0.04 7.22 7.04 1bg5A1 TRP 41 HE1 -0.18 -0.00 -0.11 -0.04 10.20 9.87 1bg5A1 TRP 41 HE3 -0.10 -0.04 -0.08 -0.04 7.59 7.33 1bg5A1 TRP 41 HZ2 -0.27 0.13 0.05 -0.04 7.44 7.31 1bg5A1 TRP 41 HZ3 -0.38 0.02 -0.15 -0.04 7.13 6.59 1bg5A1 TRP 41 HH2 -0.55 0.01 0.04 -0.04 7.19 6.66 1bg5A1 ARG 42 H 0.05 0.24 -0.03 -0.55 8.46 8.17 1bg5A1 ARG 42 HA -0.53 0.03 0.33 -0.75 4.34 3.42 1bg5A1 ARG 42 HB2 -0.03 0.05 0.06 -0.04 1.90 1.95 1bg5A1 ARG 42 HB3 -0.07 0.01 0.02 -0.04 1.80 1.71 1bg5A1 ARG 42 HG2 0.01 -0.00 0.07 -0.04 1.67 1.71 1bg5A1 ARG 42 HG3 0.09 0.01 0.14 -0.04 1.67 1.86 1bg5A1 ARG 42 HD2 0.07 -0.01 0.04 -0.04 3.22 3.28 1bg5A1 ARG 42 HD3 0.09 0.04 0.09 -0.04 3.22 3.40 1bg5A1 ASN 43 H -0.06 0.22 -0.61 -0.55 8.53 7.53 1bg5A1 ASN 43 HA -0.07 0.05 0.50 -0.75 4.76 4.49 1bg5A1 ASN 43 HB2 -0.01 0.02 -0.05 -0.04 2.88 2.79 1bg5A1 ASN 43 HB3 -0.03 -0.05 0.08 -0.04 2.79 2.75 1bg5A1 ASN 43 HD21 0.05 0.07 -0.18 -0.04 7.03 6.92 1bg5A1 ASN 43 HD22 0.03 -0.07 -0.02 -0.04 7.74 7.63 1bg5A1 LYS 44 H -0.17 0.79 0.03 -0.55 8.42 8.52 1bg5A1 LYS 44 HA -0.06 0.09 0.99 -0.75 4.32 4.58 1bg5A1 LYS 44 HB2 0.14 0.22 0.15 -0.04 1.87 2.34 1bg5A1 LYS 44 HB3 0.06 -0.06 0.12 -0.04 1.79 1.87 1bg5A1 LYS 44 HG2 0.04 -0.04 0.02 -0.04 1.46 1.44 1bg5A1 LYS 44 HG3 0.01 0.01 -0.08 -0.04 1.46 1.36 1bg5A1 LYS 44 HD2 0.10 0.03 0.01 -0.04 1.69 1.79 1bg5A1 LYS 44 HD3 0.04 -0.06 -0.01 -0.04 1.68 1.61 1bg5A1 LYS 44 HE2 0.06 -0.13 0.10 -0.04 2.99 2.97 1bg5A1 LYS 44 HE3 0.02 -0.05 -0.03 -0.04 2.99 2.89 1bg5A1 LYS 45 H -0.58 0.38 -0.23 -0.55 8.42 7.43 1bg5A1 LYS 45 HA -1.20 0.08 0.35 -0.75 4.32 2.80 1bg5A1 LYS 45 HB2 -1.97 -0.02 -0.04 -0.04 1.87 -0.20 1bg5A1 LYS 45 HB3 -0.62 0.13 0.05 -0.04 1.79 1.31 1bg5A1 LYS 45 HG2 -1.41 -0.02 -0.11 -0.04 1.46 -0.12 1bg5A1 LYS 45 HG3 -0.69 0.00 0.04 -0.04 1.46 0.77 1bg5A1 LYS 45 HD2 -0.43 -0.00 -0.03 -0.04 1.69 1.18 1bg5A1 LYS 45 HD3 -0.61 -0.01 -0.06 -0.04 1.68 0.95 1bg5A1 LYS 45 HE2 -0.11 0.01 -0.11 -0.04 2.99 2.75 1bg5A1 LYS 45 HE3 -0.06 -0.02 -0.20 -0.04 2.99 2.67 1bg5A1 PHE 46 H -0.01 0.07 -0.42 -0.55 8.34 7.42 1bg5A1 PHE 46 HA -0.16 0.26 1.06 -0.75 4.62 5.02 1bg5A1 PHE 46 HB2 -0.14 0.03 0.01 -0.04 3.15 3.01 1bg5A1 PHE 46 HB3 -0.11 -0.00 -0.00 -0.04 3.06 2.90 1bg5A1 PHE 46 HD2 -0.19 0.02 -0.04 -0.04 7.28 7.03 1bg5A1 PHE 46 HE2 -0.17 0.02 -0.01 -0.04 7.38 7.17 1bg5A1 PHE 46 HZ -0.11 -0.01 -0.03 -0.04 7.32 7.13 1bg5A1 GLU 47 H 0.00 0.14 -0.00 -0.55 8.60 8.20 1bg5A1 GLU 47 HA 0.01 0.06 0.38 -0.75 4.29 4.00 1bg5A1 GLU 47 HB2 -0.00 0.02 0.17 -0.04 2.09 2.23 1bg5A1 GLU 47 HB3 -0.00 0.06 0.04 -0.04 1.99 2.04 1bg5A1 GLU 47 HG2 0.00 0.01 0.16 -0.04 2.34 2.47 1bg5A1 GLU 47 HG3 -0.00 -0.02 0.10 -0.04 2.34 2.38 1bg5A1 LEU 48 H -0.07 0.10 -0.81 -0.55 8.37 7.04 1bg5A1 LEU 48 HA 0.00 0.21 0.74 -0.75 4.35 4.55 1bg5A1 LEU 48 HB2 -0.12 0.03 -0.03 -0.04 1.64 1.48 1bg5A1 LEU 48 HB3 0.01 0.01 0.08 -0.04 1.64 1.69 1bg5A1 LEU 48 HG -0.06 0.13 -0.06 -0.04 1.64 1.61 1bg5A1 LEU 48 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 1bg5A1 LEU 48 HD23 0.04 -0.00 -0.24 -0.04 0.89 0.66 1bg5A1 GLY 49 H -0.02 0.28 -0.33 -0.55 8.43 7.82 1bg5A1 GLY 49 HA2 -0.02 0.02 0.24 -0.51 4.01 3.75 1bg5A1 GLY 49 HA3 -0.00 -0.01 0.28 -0.51 4.01 3.77 1bg5A1 LEU 50 H -0.09 0.00 -0.56 -0.55 8.37 7.18 1bg5A1 LEU 50 HA 0.01 0.13 0.42 -0.75 4.35 4.15 1bg5A1 LEU 50 HB2 -0.17 -0.02 -0.00 -0.04 1.64 1.41 1bg5A1 LEU 50 HB3 -0.12 -0.09 -0.12 -0.04 1.64 1.28 1bg5A1 LEU 50 HG 0.02 0.01 -0.14 -0.04 1.64 1.48 1bg5A1 LEU 50 HD13 0.05 0.02 -0.06 -0.04 0.93 0.89 1bg5A1 LEU 50 HD23 -0.31 -0.02 -0.00 -0.04 0.89 0.51 1bg5A1 GLU 51 H 0.05 0.43 0.29 -0.55 8.60 8.83 1bg5A1 GLU 51 HA 0.00 -0.06 0.42 -0.75 4.29 3.90 1bg5A1 GLU 51 HB2 0.10 0.36 0.28 -0.04 2.09 2.79 1bg5A1 GLU 51 HB3 0.25 -0.10 0.03 -0.04 1.99 2.12 1bg5A1 GLU 51 HG2 0.11 -0.07 0.03 -0.04 2.34 2.36 1bg5A1 GLU 51 HG3 0.04 0.02 0.06 -0.04 2.34 2.42 1bg5A1 PHE 52 H -0.24 0.07 0.19 -0.55 8.34 7.80 1bg5A1 PHE 52 HA -0.01 -0.01 0.39 -0.75 4.62 4.23 1bg5A1 PHE 52 HB2 0.01 0.12 -0.05 -0.04 3.15 3.18 1bg5A1 PHE 52 HB3 0.01 -0.00 0.08 -0.04 3.06 3.10 1bg5A1 PHE 52 HD2 0.01 -0.01 -0.14 -0.04 7.28 7.10 1bg5A1 PHE 52 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.32 1bg5A1 PHE 52 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.27 1bg5A1 PRO 53 HA -0.12 0.04 0.31 -0.51 4.44 4.16 1bg5A1 PRO 53 HB2 -0.20 -0.03 -0.01 -0.04 2.28 1.99 1bg5A1 PRO 53 HB3 -0.66 0.10 0.07 -0.04 2.02 1.49 1bg5A1 PRO 53 HG2 -0.07 -0.03 0.07 -0.04 2.03 1.96 1bg5A1 PRO 53 HG3 -0.26 0.03 0.07 -0.04 2.03 1.82 1bg5A1 PRO 53 HD2 -0.12 -0.04 0.23 -0.04 3.68 3.71 1bg5A1 PRO 53 HD3 -0.16 0.31 0.15 -0.04 3.65 3.91 1bg5A1 ASN 54 H 0.12 0.21 0.14 -0.55 8.53 8.46 1bg5A1 ASN 54 HA 0.17 0.06 0.44 -0.75 4.76 4.67 1bg5A1 ASN 54 HB2 0.12 0.27 -0.38 -0.04 2.88 2.85 1bg5A1 ASN 54 HB3 0.12 -0.00 0.05 -0.04 2.79 2.92 1bg5A1 ASN 54 HD21 0.08 -0.07 0.06 -0.04 7.03 7.05 1bg5A1 ASN 54 HD22 0.10 0.09 0.01 -0.04 7.74 7.89 1bg5A1 LEU 55 H 0.09 0.23 -0.01 -0.55 8.37 8.13 1bg5A1 LEU 55 HA -0.02 -0.03 0.33 -0.75 4.35 3.87 1bg5A1 LEU 55 HB2 -0.29 -0.07 -0.21 -0.04 1.64 1.03 1bg5A1 LEU 55 HB3 -0.27 -0.02 -0.03 -0.04 1.64 1.27 1bg5A1 LEU 55 HG -2.35 0.00 -0.01 -0.04 1.64 -0.75 1bg5A1 LEU 55 HD13 -2.29 -0.02 -0.03 -0.04 0.93 -1.44 1bg5A1 LEU 55 HD23 -0.97 -0.01 0.13 -0.04 0.89 -0.00 1bg5A1 PRO 56 HA 0.09 0.00 0.46 -0.51 4.44 4.49 1bg5A1 PRO 56 HB2 -0.02 0.15 -0.08 -0.04 2.28 2.29 1bg5A1 PRO 56 HB3 -0.07 0.01 0.07 -0.04 2.02 1.99 1bg5A1 PRO 56 HG2 -0.02 -0.02 -0.28 -0.04 2.03 1.66 1bg5A1 PRO 56 HG3 -0.18 0.06 0.01 -0.04 2.03 1.89 1bg5A1 PRO 56 HD2 0.03 0.05 0.37 -0.04 3.68 4.08 1bg5A1 PRO 56 HD3 -0.03 0.11 0.15 -0.04 3.65 3.85 1bg5A1 TYR 57 H -0.19 0.22 0.32 -0.55 8.29 8.08 1bg5A1 TYR 57 HA 0.08 0.12 0.87 -0.75 4.56 4.88 1bg5A1 TYR 57 HB2 0.09 0.17 0.02 -0.04 3.06 3.30 1bg5A1 TYR 57 HB3 0.05 -0.06 -0.21 -0.04 2.98 2.73 1bg5A1 TYR 57 HD2 -0.09 0.04 -0.22 -0.04 7.15 6.84 1bg5A1 TYR 57 HE2 -0.19 0.02 -0.11 -0.04 6.85 6.53 1bg5A1 TYR 58 H 0.29 0.67 0.17 -0.55 8.29 8.87 1bg5A1 TYR 58 HA 0.07 0.54 1.00 -0.75 4.56 5.41 1bg5A1 TYR 58 HB2 0.05 -0.05 -0.12 -0.04 3.06 2.91 1bg5A1 TYR 58 HB3 0.06 -0.16 -0.03 -0.04 2.98 2.80 1bg5A1 TYR 58 HD2 0.10 -0.01 -0.12 -0.04 7.15 7.07 1bg5A1 TYR 58 HE2 0.15 0.02 -0.15 -0.04 6.85 6.83 1bg5A1 ILE 59 H -0.58 0.13 0.09 -0.55 8.25 7.34 1bg5A1 ILE 59 HA 0.03 0.29 0.80 -0.75 4.18 4.55 1bg5A1 ILE 59 HB 0.11 0.17 0.13 -0.04 1.89 2.26 1bg5A1 ILE 59 HG12 0.02 -0.02 -0.00 -0.04 1.49 1.45 1bg5A1 ILE 59 HG13 0.04 -0.07 -0.02 -0.04 1.21 1.12 1bg5A1 ILE 59 HG23 0.17 0.00 -0.11 -0.04 0.93 0.95 1bg5A1 ILE 59 HD13 0.08 0.03 -0.02 -0.04 0.88 0.92 1bg5A1 ASP 60 H 0.02 0.37 0.12 -0.55 8.40 8.36 1bg5A1 ASP 60 HA -0.07 0.12 0.59 -0.75 4.63 4.51 1bg5A1 ASP 60 HB2 0.27 -0.01 0.06 -0.04 2.71 2.99 1bg5A1 ASP 60 HB3 0.28 0.00 -0.02 -0.04 2.70 2.92 1bg5A1 GLY 61 H 0.02 0.15 -0.46 -0.55 8.43 7.59 1bg5A1 GLY 61 HA2 0.03 0.06 0.28 -0.51 4.01 3.87 1bg5A1 GLY 61 HA3 0.03 0.20 0.68 -0.51 4.01 4.42 1bg5A1 ASP 62 H 0.07 0.40 -0.31 -0.55 8.40 8.01 1bg5A1 ASP 62 HA 0.04 0.10 0.41 -0.75 4.63 4.43 1bg5A1 ASP 62 HB2 0.08 -0.01 0.20 -0.04 2.71 2.93 1bg5A1 ASP 62 HB3 0.05 0.01 0.10 -0.04 2.70 2.82 1bg5A1 VAL 63 H 0.05 0.36 -1.23 -0.55 8.24 6.87 1bg5A1 VAL 63 HA 0.01 0.04 0.25 -0.75 4.13 3.68 1bg5A1 VAL 63 HB -0.02 0.45 0.51 -0.04 2.12 3.01 1bg5A1 VAL 63 HG13 -0.05 -0.06 -0.34 -0.04 0.97 0.48 1bg5A1 VAL 63 HG23 -0.14 -0.03 -0.06 -0.04 0.95 0.68 1bg5A1 LYS 64 H 0.02 0.18 0.02 -0.55 8.42 8.09 1bg5A1 LYS 64 HA 0.09 0.25 1.01 -0.75 4.32 4.92 1bg5A1 LYS 64 HB2 0.05 -0.12 0.39 -0.04 1.87 2.15 1bg5A1 LYS 64 HB3 0.07 0.13 0.18 -0.04 1.79 2.13 1bg5A1 LYS 64 HG2 0.03 -0.28 -0.15 -0.04 1.46 1.02 1bg5A1 LYS 64 HG3 0.03 0.19 0.08 -0.04 1.46 1.71 1bg5A1 LYS 64 HD2 0.05 0.15 -0.03 -0.04 1.69 1.81 1bg5A1 LYS 64 HD3 0.04 -0.12 -0.16 -0.04 1.68 1.39 1bg5A1 LYS 64 HE2 0.02 0.03 -0.09 -0.04 2.99 2.92 1bg5A1 LYS 64 HE3 0.03 -0.03 -0.05 -0.04 2.99 2.89 1bg5A1 LEU 65 H 0.09 0.01 -0.16 -0.55 8.37 7.76 1bg5A1 LEU 65 HA 0.04 0.08 0.53 -0.75 4.35 4.24 1bg5A1 LEU 65 HB2 -0.02 -0.05 0.03 -0.04 1.64 1.56 1bg5A1 LEU 65 HB3 0.01 0.10 0.02 -0.04 1.64 1.73 1bg5A1 LEU 65 HG -0.28 -0.01 -0.04 -0.04 1.64 1.27 1bg5A1 LEU 65 HD13 -0.06 -0.02 -0.02 -0.04 0.93 0.78 1bg5A1 LEU 65 HD23 -0.06 -0.00 -0.02 -0.04 0.89 0.77 1bg5A1 THR 66 H 0.05 0.08 0.23 -0.55 8.28 8.09 1bg5A1 THR 66 HA 0.14 0.15 0.91 -0.75 4.39 4.84 1bg5A1 THR 66 HB 0.09 -0.17 0.17 -0.04 4.32 4.37 1bg5A1 THR 66 HG23 0.14 0.18 -0.03 -0.04 1.22 1.47 1bg5A1 GLN 67 H 0.07 0.22 0.16 -0.55 8.47 8.37 1bg5A1 GLN 67 HA 0.03 0.05 0.43 -0.75 4.36 4.11 1bg5A1 GLN 67 HB2 -0.01 0.11 0.23 -0.04 2.15 2.44 1bg5A1 GLN 67 HB3 -0.00 -0.15 0.17 -0.04 2.02 2.00 1bg5A1 GLN 67 HG2 -0.01 -0.02 -0.47 -0.04 2.40 1.86 1bg5A1 GLN 67 HG3 -0.06 -0.00 -0.08 -0.04 2.39 2.21 1bg5A1 GLN 67 HE21 0.02 0.04 0.01 -0.04 6.97 7.00 1bg5A1 GLN 67 HE22 -0.01 0.08 -0.02 -0.04 7.69 7.70 1bg5A1 SER 68 H 0.01 0.10 0.22 -0.55 8.46 8.25 1bg5A1 SER 68 HA -0.05 0.25 0.87 -0.75 4.49 4.81 1bg5A1 SER 68 HB2 -0.12 0.10 0.17 -0.04 3.95 4.06 1bg5A1 SER 68 HB3 -0.06 0.05 0.14 -0.04 3.93 4.01 1bg5A1 MET 69 H 0.01 0.10 0.15 -0.55 8.47 8.18 1bg5A1 MET 69 HA -0.01 0.14 0.51 -0.75 4.52 4.40 1bg5A1 MET 69 HB2 0.03 -0.02 0.15 -0.04 2.15 2.27 1bg5A1 MET 69 HB3 -0.00 0.06 -0.01 -0.04 2.03 2.04 1bg5A1 MET 69 HG2 0.04 0.03 0.03 -0.04 2.63 2.70 1bg5A1 MET 69 HG3 0.02 0.03 0.05 -0.04 2.56 2.62 1bg5A1 MET 69 HE3 0.07 0.00 -0.01 -0.04 2.10 2.12 1bg5A1 ALA 70 H -0.03 0.07 -0.46 -0.55 8.40 7.44 1bg5A1 ALA 70 HA -0.04 0.19 0.93 -0.75 4.34 4.66 1bg5A1 ALA 70 HB3 -0.04 0.08 0.01 -0.04 1.41 1.42 1bg5A1 ILE 71 H -0.06 0.27 -0.18 -0.55 8.25 7.74 1bg5A1 ILE 71 HA -0.10 0.05 0.33 -0.75 4.18 3.70 1bg5A1 ILE 71 HB -0.30 0.01 -0.05 -0.04 1.89 1.51 1bg5A1 ILE 71 HG12 -0.07 -0.07 0.08 -0.04 1.49 1.38 1bg5A1 ILE 71 HG13 -0.15 -0.01 -0.32 -0.04 1.21 0.69 1bg5A1 ILE 71 HG23 0.04 0.05 -0.16 -0.04 0.93 0.82 1bg5A1 ILE 71 HD13 0.00 0.04 -0.20 -0.04 0.88 0.68 1bg5A1 ILE 72 H -0.12 0.16 -0.47 -0.55 8.25 7.27 1bg5A1 ILE 72 HA -0.20 0.18 0.46 -0.75 4.18 3.86 1bg5A1 ILE 72 HB -0.13 0.00 -0.03 -0.04 1.89 1.69 1bg5A1 ILE 72 HG12 -0.28 -0.02 -0.44 -0.04 1.49 0.71 1bg5A1 ILE 72 HG13 -0.14 0.06 -0.06 -0.04 1.21 1.03 1bg5A1 ILE 72 HG23 -0.10 0.10 -0.04 -0.04 0.93 0.86 1bg5A1 ILE 72 HD13 0.02 -0.03 -0.21 -0.04 0.88 0.62 1bg5A1 ARG 73 H -0.14 0.04 -0.48 -0.55 8.46 7.33 1bg5A1 ARG 73 HA -0.36 0.02 0.38 -0.75 4.34 3.62 1bg5A1 ARG 73 HB2 -0.10 0.24 0.25 -0.04 1.90 2.24 1bg5A1 ARG 73 HB3 -0.05 0.13 0.34 -0.04 1.80 2.17 1bg5A1 ARG 73 HG2 -0.01 -0.00 -0.03 -0.04 1.67 1.59 1bg5A1 ARG 73 HG3 -0.06 -0.09 -0.02 -0.04 1.67 1.46 1bg5A1 ARG 73 HD2 -0.02 0.07 0.08 -0.04 3.22 3.31 1bg5A1 ARG 73 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.16 1bg5A1 TYR 74 H 0.04 0.77 0.06 -0.55 8.29 8.62 1bg5A1 TYR 74 HA -0.07 -0.04 0.27 -0.75 4.56 3.97 1bg5A1 TYR 74 HB2 -0.06 -0.04 0.05 -0.04 3.06 2.97 1bg5A1 TYR 74 HB3 -0.13 0.07 0.04 -0.04 2.98 2.91 1bg5A1 TYR 74 HD2 -0.14 0.01 -0.09 -0.04 7.15 6.89 1bg5A1 TYR 74 HE2 0.20 -0.01 -0.08 -0.04 6.85 6.92 1bg5A1 ILE 75 H -0.15 0.17 -0.89 -0.55 8.25 6.82 1bg5A1 ILE 75 HA -0.34 0.03 0.36 -0.75 4.18 3.47 1bg5A1 ILE 75 HB -0.25 0.04 0.14 -0.04 1.89 1.78 1bg5A1 ILE 75 HG12 -0.63 -0.08 -0.02 -0.04 1.49 0.72 1bg5A1 ILE 75 HG13 -0.46 -0.04 -0.05 -0.04 1.21 0.62 1bg5A1 ILE 75 HG23 -0.17 -0.01 -0.28 -0.04 0.93 0.44 1bg5A1 ILE 75 HD13 -0.03 -0.01 -0.05 -0.04 0.88 0.75 1bg5A1 ALA 76 H -0.16 0.55 -0.15 -0.55 8.40 8.09 1bg5A1 ALA 76 HA -0.01 0.06 0.42 -0.75 4.34 4.06 1bg5A1 ALA 76 HB3 -0.13 -0.02 0.12 -0.04 1.41 1.34 1bg5A1 ASP 77 H -0.06 0.61 0.05 -0.55 8.40 8.45 1bg5A1 ASP 77 HA 0.01 -0.24 0.32 -0.75 4.63 3.96 1bg5A1 ASP 77 HB2 -0.03 0.14 -0.00 -0.04 2.71 2.78 1bg5A1 ASP 77 HB3 -0.00 0.00 -0.04 -0.04 2.70 2.62 1bg5A1 LYS 78 H -0.15 0.42 -0.50 -0.55 8.42 7.64 1bg5A1 LYS 78 HA -0.15 -0.03 0.38 -0.75 4.32 3.77 1bg5A1 LYS 78 HB2 -0.47 0.07 -0.04 -0.04 1.87 1.39 1bg5A1 LYS 78 HB3 -0.25 -0.07 0.12 -0.04 1.79 1.55 1bg5A1 LYS 78 HG2 -0.35 0.15 0.11 -0.04 1.46 1.33 1bg5A1 LYS 78 HG3 -0.24 0.23 0.09 -0.04 1.46 1.49 1bg5A1 LYS 78 HD2 -0.30 -0.08 0.03 -0.04 1.69 1.30 1bg5A1 LYS 78 HD3 -0.99 -0.04 -0.02 -0.04 1.68 0.59 1bg5A1 LYS 78 HE2 -0.25 0.01 0.02 -0.04 2.99 2.73 1bg5A1 LYS 78 HE3 -0.16 0.02 0.02 -0.04 2.99 2.84 1bg5A1 HIS 79 H 0.05 0.97 -0.30 -0.55 8.41 8.58 1bg5A1 HIS 79 HA -0.02 0.15 0.83 -0.75 4.63 4.84 1bg5A1 HIS 79 HB2 -0.01 0.06 0.11 -0.04 3.26 3.38 1bg5A1 HIS 79 HB3 0.01 -0.07 0.15 -0.04 3.20 3.25 1bg5A1 HIS 79 HD2 0.01 -0.03 0.02 -0.04 6.97 6.92 1bg5A1 HIS 79 HE1 -0.06 -0.01 -0.00 -0.04 7.75 7.63 1bg5A1 ASN 80 H -0.01 0.85 -0.19 -0.55 8.53 8.64 1bg5A1 ASN 80 HA 0.01 -0.05 0.36 -0.75 4.76 4.33 1bg5A1 ASN 80 HB2 0.01 0.12 -0.00 -0.04 2.88 2.96 1bg5A1 ASN 80 HB3 0.00 -0.06 0.18 -0.04 2.79 2.87 1bg5A1 ASN 80 HD21 -0.02 0.00 -0.04 -0.04 7.03 6.93 1bg5A1 ASN 80 HD22 -0.01 -0.01 -0.08 -0.04 7.74 7.60 1bg5A1 MET 81 H 0.06 0.08 -0.37 -0.55 8.47 7.68 1bg5A1 MET 81 HA 0.03 0.28 0.77 -0.75 4.52 4.86 1bg5A1 MET 81 HB2 0.12 -0.08 -0.16 -0.04 2.15 1.99 1bg5A1 MET 81 HB3 0.08 -0.09 0.11 -0.04 2.03 2.09 1bg5A1 MET 81 HG2 0.03 0.07 -0.13 -0.04 2.63 2.56 1bg5A1 MET 81 HG3 0.08 0.23 -0.33 -0.04 2.56 2.51 1bg5A1 MET 81 HE3 -0.08 0.05 -0.15 -0.04 2.10 1.88 1bg5A1 LEU 82 H 0.06 0.08 -0.15 -0.55 8.37 7.81 1bg5A1 LEU 82 HA 0.22 0.14 0.70 -0.75 4.35 4.66 1bg5A1 LEU 82 HB2 0.05 -0.04 0.09 -0.04 1.64 1.70 1bg5A1 LEU 82 HB3 0.05 0.00 0.01 -0.04 1.64 1.66 1bg5A1 LEU 82 HG 0.03 -0.02 -0.03 -0.04 1.64 1.59 1bg5A1 LEU 82 HD13 0.04 -0.00 -0.10 -0.04 0.93 0.82 1bg5A1 LEU 82 HD23 0.19 0.01 0.05 -0.04 0.89 1.09 1bg5A1 GLY 83 H 0.03 0.25 0.04 -0.55 8.43 8.20 1bg5A1 GLY 83 HA2 0.01 0.15 0.47 -0.51 4.01 4.13 1bg5A1 GLY 83 HA3 0.01 -0.09 0.24 -0.51 4.01 3.66 1bg5A1 GLY 84 H 0.00 -0.13 0.15 -0.55 8.43 7.91 1bg5A1 GLY 84 HA2 -0.00 0.29 0.89 -0.51 4.01 4.67 1bg5A1 GLY 84 HA3 -0.00 0.06 0.32 -0.51 4.01 3.87 1bg5A1 CYS 85 H -0.00 0.03 0.28 -0.55 8.50 8.27 1bg5A1 CYS 85 HA -0.00 0.33 0.84 -0.75 4.58 4.99 1bg5A1 CYS 85 HB2 -0.00 -0.10 0.05 -0.04 2.97 2.88 1bg5A1 CYS 85 HB3 -0.00 0.08 0.12 -0.04 2.97 3.14 1bg5A1 PRO 86 HA 0.00 0.07 0.40 -0.51 4.44 4.41 1bg5A1 PRO 86 HB2 -0.00 0.03 0.05 -0.04 2.28 2.32 1bg5A1 PRO 86 HB3 -0.00 0.08 0.09 -0.04 2.02 2.15 1bg5A1 PRO 86 HG2 -0.00 0.07 0.10 -0.04 2.03 2.17 1bg5A1 PRO 86 HG3 -0.00 0.10 0.10 -0.04 2.03 2.20 1bg5A1 PRO 86 HD2 -0.00 0.14 0.27 -0.04 3.68 4.05 1bg5A1 PRO 86 HD3 0.00 0.21 0.16 -0.04 3.65 3.97 1bg5A1 LYS 87 H -0.00 0.11 -0.35 -0.55 8.42 7.62 1bg5A1 LYS 87 HA -0.01 0.14 0.58 -0.75 4.32 4.27 1bg5A1 LYS 87 HB2 -0.01 0.05 0.14 -0.04 1.87 2.01 1bg5A1 LYS 87 HB3 -0.01 0.03 0.06 -0.04 1.79 1.84 1bg5A1 LYS 87 HG2 -0.00 -0.04 -0.00 -0.04 1.46 1.38 1bg5A1 LYS 87 HG3 -0.00 -0.01 -0.11 -0.04 1.46 1.29 1bg5A1 LYS 87 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.66 1bg5A1 LYS 87 HD3 -0.01 0.02 -0.00 -0.04 1.68 1.66 1bg5A1 LYS 87 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1bg5A1 LYS 87 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1bg5A1 GLU 88 H -0.00 1.27 -0.06 -0.55 8.60 9.26 1bg5A1 GLU 88 HA -0.00 0.22 0.79 -0.75 4.29 4.55 1bg5A1 GLU 88 HB2 -0.00 -0.30 0.45 -0.04 2.09 2.19 1bg5A1 GLU 88 HB3 -0.00 -0.05 0.17 -0.04 1.99 2.07 1bg5A1 GLU 88 HG2 -0.00 0.13 0.03 -0.04 2.34 2.47 1bg5A1 GLU 88 HG3 -0.00 0.11 0.06 -0.04 2.34 2.47 1bg5A1 ARG 89 H 0.00 0.19 0.12 -0.55 8.46 8.22 1bg5A1 ARG 89 HA 0.01 0.32 0.54 -0.75 4.34 4.45 1bg5A1 ARG 89 HB2 0.02 0.04 -0.14 -0.04 1.90 1.78 1bg5A1 ARG 89 HB3 0.02 0.03 -0.23 -0.04 1.80 1.59 1bg5A1 ARG 89 HG2 0.01 -0.11 0.01 -0.04 1.67 1.53 1bg5A1 ARG 89 HG3 0.01 0.12 -0.05 -0.04 1.67 1.71 1bg5A1 ARG 89 HD2 0.01 0.05 -0.13 -0.04 3.22 3.11 1bg5A1 ARG 89 HD3 0.01 -0.06 -0.19 -0.04 3.22 2.95 1bg5A1 ALA 90 H -0.00 0.22 -0.40 -0.55 8.40 7.67 1bg5A1 ALA 90 HA -0.00 0.09 0.45 -0.75 4.34 4.12 1bg5A1 ALA 90 HB3 -0.01 0.05 0.04 -0.04 1.41 1.46 1bg5A1 GLU 91 H -0.01 0.42 -0.40 -0.55 8.60 8.07 1bg5A1 GLU 91 HA -0.02 0.09 0.57 -0.75 4.29 4.19 1bg5A1 GLU 91 HB2 -0.01 0.12 0.24 -0.04 2.09 2.40 1bg5A1 GLU 91 HB3 -0.01 0.07 0.26 -0.04 1.99 2.26 1bg5A1 GLU 91 HG2 -0.02 -0.06 0.00 -0.04 2.34 2.22 1bg5A1 GLU 91 HG3 -0.01 0.00 0.09 -0.04 2.34 2.38 1bg5A1 ILE 92 H -0.02 0.40 0.07 -0.55 8.25 8.15 1bg5A1 ILE 92 HA -0.06 -0.00 0.38 -0.75 4.18 3.74 1bg5A1 ILE 92 HB -0.02 0.20 0.16 -0.04 1.89 2.19 1bg5A1 ILE 92 HG12 -0.10 -0.05 0.05 -0.04 1.49 1.34 1bg5A1 ILE 92 HG13 -0.04 -0.06 0.11 -0.04 1.21 1.17 1bg5A1 ILE 92 HG23 -0.28 -0.01 0.17 -0.04 0.93 0.77 1bg5A1 ILE 92 HD13 -0.03 0.05 -0.05 -0.04 0.88 0.81 1bg5A1 SER 93 H -0.00 -0.12 -1.60 -0.55 8.46 6.19 1bg5A1 SER 93 HA 0.03 0.07 0.71 -0.75 4.49 4.54 1bg5A1 SER 93 HB2 0.01 0.35 0.28 -0.04 3.95 4.55 1bg5A1 SER 93 HB3 -0.00 0.14 0.14 -0.04 3.93 4.16 1bg5A1 MET 94 H -0.01 0.63 0.14 -0.55 8.47 8.68 1bg5A1 MET 94 HA -0.01 0.00 0.44 -0.75 4.52 4.19 1bg5A1 MET 94 HB2 -0.02 0.00 0.18 -0.04 2.15 2.27 1bg5A1 MET 94 HB3 -0.02 0.03 0.36 -0.04 2.03 2.36 1bg5A1 MET 94 HG2 -0.04 -0.01 -0.31 -0.04 2.63 2.22 1bg5A1 MET 94 HG3 -0.04 -0.02 0.02 -0.04 2.56 2.48 1bg5A1 MET 94 HE3 -0.05 0.01 0.00 -0.04 2.10 2.02 1bg5A1 LEU 95 H -0.00 1.12 0.11 -0.55 8.37 9.05 1bg5A1 LEU 95 HA 0.07 0.06 0.36 -0.75 4.35 4.09 1bg5A1 LEU 95 HB2 -0.01 -0.08 0.06 -0.04 1.64 1.57 1bg5A1 LEU 95 HB3 0.04 -0.06 -0.06 -0.04 1.64 1.52 1bg5A1 LEU 95 HG -0.01 0.09 -0.17 -0.04 1.64 1.51 1bg5A1 LEU 95 HD13 -0.02 0.01 -0.09 -0.04 0.93 0.78 1bg5A1 LEU 95 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1bg5A1 GLU 96 H 0.02 0.23 -0.60 -0.55 8.60 7.70 1bg5A1 GLU 96 HA 0.05 -0.08 0.37 -0.75 4.29 3.88 1bg5A1 GLU 96 HB2 0.05 0.48 0.31 -0.04 2.09 2.89 1bg5A1 GLU 96 HB3 0.03 0.03 0.21 -0.04 1.99 2.23 1bg5A1 GLU 96 HG2 0.07 -0.08 0.01 -0.04 2.34 2.30 1bg5A1 GLU 96 HG3 0.12 -0.11 0.07 -0.04 2.34 2.38 1bg5A1 GLY 97 H 0.01 0.88 0.03 -0.55 8.43 8.81 1bg5A1 GLY 97 HA2 -0.03 -0.09 0.31 -0.51 4.01 3.70 1bg5A1 GLY 97 HA3 -0.02 0.07 0.31 -0.51 4.01 3.86 1bg5A1 ALA 98 H 0.04 0.53 -0.59 -0.55 8.40 7.83 1bg5A1 ALA 98 HA 0.04 -0.02 0.43 -0.75 4.34 4.04 1bg5A1 ALA 98 HB3 0.07 0.02 0.12 -0.04 1.41 1.58 1bg5A1 VAL 99 H 0.11 0.71 0.06 -0.55 8.24 8.57 1bg5A1 VAL 99 HA 0.04 0.07 0.56 -0.75 4.13 4.05 1bg5A1 VAL 99 HB 0.03 0.16 0.23 -0.04 2.12 2.49 1bg5A1 VAL 99 HG13 -0.02 -0.07 -0.32 -0.04 0.97 0.53 1bg5A1 VAL 99 HG23 -0.22 0.01 0.04 -0.04 0.95 0.74 1bg5A1 LEU 100 H 0.06 0.56 0.05 -0.55 8.37 8.50 1bg5A1 LEU 100 HA 0.22 -0.06 0.39 -0.75 4.35 4.15 1bg5A1 LEU 100 HB2 -0.08 0.16 -0.00 -0.04 1.64 1.67 1bg5A1 LEU 100 HB3 0.08 -0.06 0.10 -0.04 1.64 1.71 1bg5A1 LEU 100 HG 0.06 0.20 -0.06 -0.04 1.64 1.80 1bg5A1 LEU 100 HD13 0.00 -0.00 -0.02 -0.04 0.93 0.86 1bg5A1 LEU 100 HD23 0.22 -0.03 -0.01 -0.04 0.89 1.04 1bg5A1 ASP 101 H 0.05 0.30 -1.05 -0.55 8.40 7.14 1bg5A1 ASP 101 HA -0.01 -0.02 0.36 -0.75 4.63 4.21 1bg5A1 ASP 101 HB2 0.02 0.21 0.12 -0.04 2.71 3.02 1bg5A1 ASP 101 HB3 0.05 0.16 0.03 -0.04 2.70 2.90 1bg5A1 ILE 102 H 0.03 0.69 -0.19 -0.55 8.25 8.23 1bg5A1 ILE 102 HA -0.06 0.16 0.78 -0.75 4.18 4.31 1bg5A1 ILE 102 HB -0.02 0.02 0.16 -0.04 1.89 2.00 1bg5A1 ILE 102 HG12 0.07 -0.05 -0.06 -0.04 1.49 1.42 1bg5A1 ILE 102 HG13 0.08 0.04 -0.17 -0.04 1.21 1.12 1bg5A1 ILE 102 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.75 1bg5A1 ILE 102 HD13 0.07 0.00 -0.03 -0.04 0.88 0.88 1bg5A1 ARG 103 H 0.01 0.37 0.09 -0.55 8.46 8.38 1bg5A1 ARG 103 HA -0.08 0.08 0.32 -0.75 4.34 3.91 1bg5A1 ARG 103 HB2 0.07 -0.05 0.14 -0.04 1.90 2.02 1bg5A1 ARG 103 HB3 -0.11 0.00 -0.04 -0.04 1.80 1.61 1bg5A1 ARG 103 HG2 -0.07 -0.02 0.00 -0.04 1.67 1.54 1bg5A1 ARG 103 HG3 -0.03 0.01 -0.09 -0.04 1.67 1.51 1bg5A1 ARG 103 HD2 -0.08 0.06 -0.08 -0.04 3.22 3.07 1bg5A1 ARG 103 HD3 -0.13 -0.06 -0.05 -0.04 3.22 2.95 1bg5A1 TYR 104 H 0.27 0.78 0.10 -0.55 8.29 8.89 1bg5A1 TYR 104 HA -0.05 0.01 0.50 -0.75 4.56 4.26 1bg5A1 TYR 104 HB2 -0.05 0.29 0.14 -0.04 3.06 3.40 1bg5A1 TYR 104 HB3 -0.03 -0.02 -0.04 -0.04 2.98 2.84 1bg5A1 TYR 104 HD2 -0.02 0.03 0.11 -0.04 7.15 7.23 1bg5A1 TYR 104 HE2 -0.02 -0.02 0.02 -0.04 6.85 6.80 1bg5A1 GLY 105 H 0.00 0.23 -0.45 -0.55 8.43 7.66 1bg5A1 GLY 105 HA2 -0.09 0.00 0.32 -0.51 4.01 3.73 1bg5A1 GLY 105 HA3 -0.20 0.17 0.23 -0.51 4.01 3.70 1bg5A1 VAL 106 H -0.15 0.18 -1.10 -0.55 8.24 6.62 1bg5A1 VAL 106 HA -0.29 0.07 0.75 -0.75 4.13 3.90 1bg5A1 VAL 106 HB -0.11 0.25 0.16 -0.04 2.12 2.38 1bg5A1 VAL 106 HG13 0.04 -0.00 -0.03 -0.04 0.97 0.94 1bg5A1 VAL 106 HG23 -0.18 0.14 -0.08 -0.04 0.95 0.78 1bg5A1 SER 107 H -0.12 0.35 0.18 -0.55 8.46 8.33 1bg5A1 SER 107 HA -0.25 0.04 0.49 -0.75 4.49 4.02 1bg5A1 SER 107 HB2 -0.16 -0.02 0.09 -0.04 3.95 3.82 1bg5A1 SER 107 HB3 -0.19 0.08 0.15 -0.04 3.93 3.92 1bg5A1 ARG 108 H -0.03 0.45 -0.32 -0.55 8.46 8.01 1bg5A1 ARG 108 HA 0.10 0.10 0.48 -0.75 4.34 4.26 1bg5A1 ARG 108 HB2 0.06 -0.03 0.00 -0.04 1.90 1.89 1bg5A1 ARG 108 HB3 0.06 0.00 0.01 -0.04 1.80 1.83 1bg5A1 ARG 108 HG2 -0.03 0.11 0.02 -0.04 1.67 1.73 1bg5A1 ARG 108 HG3 0.00 -0.02 -0.14 -0.04 1.67 1.48 1bg5A1 ARG 108 HD2 0.00 -0.01 -0.07 -0.04 3.22 3.11 1bg5A1 ARG 108 HD3 0.03 -0.04 -0.06 -0.04 3.22 3.10 1bg5A1 ILE 109 H 0.06 0.27 -0.32 -0.55 8.25 7.71 1bg5A1 ILE 109 HA 0.16 0.20 0.90 -0.75 4.18 4.70 1bg5A1 ILE 109 HB 0.31 -0.13 0.07 -0.04 1.89 2.09 1bg5A1 ILE 109 HG12 0.14 0.17 0.03 -0.04 1.49 1.79 1bg5A1 ILE 109 HG13 0.64 0.01 -0.16 -0.04 1.21 1.66 1bg5A1 ILE 109 HG23 0.08 0.03 -0.14 -0.04 0.93 0.85 1bg5A1 ILE 109 HD13 0.19 -0.05 -0.16 -0.04 0.88 0.83 1bg5A1 ALA 110 H -0.07 0.27 -0.23 -0.55 8.40 7.82 1bg5A1 ALA 110 HA -0.43 0.09 0.58 -0.75 4.34 3.82 1bg5A1 ALA 110 HB3 -0.27 0.01 0.15 -0.04 1.41 1.25 1bg5A1 TYR 111 H 0.07 0.06 -0.60 -0.55 8.29 7.27 1bg5A1 TYR 111 HA -0.04 0.10 0.94 -0.75 4.56 4.81 1bg5A1 TYR 111 HB2 0.01 0.07 -0.06 -0.04 3.06 3.03 1bg5A1 TYR 111 HB3 -0.00 -0.01 0.01 -0.04 2.98 2.94 1bg5A1 TYR 111 HD2 -0.04 0.03 0.00 -0.04 7.15 7.10 1bg5A1 TYR 111 HE2 -0.12 -0.04 -0.29 -0.04 6.85 6.36 1bg5A1 SER 112 H 0.14 0.07 -0.04 -0.55 8.46 8.10 1bg5A1 SER 112 HA 0.10 0.21 0.85 -0.75 4.49 4.90 1bg5A1 SER 112 HB2 0.10 0.08 0.07 -0.04 3.95 4.16 1bg5A1 SER 112 HB3 0.13 0.06 0.10 -0.04 3.93 4.18 1bg5A1 LYS 113 H 0.08 0.20 0.15 -0.55 8.42 8.30 1bg5A1 LYS 113 HA 0.10 0.17 0.49 -0.75 4.32 4.33 1bg5A1 LYS 113 HB2 0.07 -0.00 0.08 -0.04 1.87 1.98 1bg5A1 LYS 113 HB3 0.07 0.05 0.19 -0.04 1.79 2.06 1bg5A1 LYS 113 HG2 0.05 0.02 0.08 -0.04 1.46 1.57 1bg5A1 LYS 113 HG3 0.07 0.09 0.10 -0.04 1.46 1.67 1bg5A1 LYS 113 HD2 0.07 -0.14 0.15 -0.04 1.69 1.73 1bg5A1 LYS 113 HD3 0.05 0.02 0.05 -0.04 1.68 1.75 1bg5A1 LYS 113 HE2 0.05 -0.02 0.08 -0.04 2.99 3.06 1bg5A1 LYS 113 HE3 0.04 0.00 0.06 -0.04 2.99 3.05 1bg5A1 ASP 114 H 0.12 0.00 -0.81 -0.55 8.40 7.16 1bg5A1 ASP 114 HA 0.08 0.20 0.70 -0.75 4.63 4.85 1bg5A1 ASP 114 HB2 0.09 -0.01 -0.00 -0.04 2.71 2.74 1bg5A1 ASP 114 HB3 0.06 0.01 0.14 -0.04 2.70 2.86 1bg5A1 PHE 115 H 0.26 0.28 -0.27 -0.55 8.34 8.05 1bg5A1 PHE 115 HA 0.05 -0.12 0.70 -0.75 4.62 4.50 1bg5A1 PHE 115 HB2 0.06 0.38 0.24 -0.04 3.15 3.79 1bg5A1 PHE 115 HB3 0.06 0.10 0.13 -0.04 3.06 3.32 1bg5A1 PHE 115 HD2 0.06 0.09 -0.46 -0.04 7.28 6.92 1bg5A1 PHE 115 HE2 0.06 0.09 -0.07 -0.04 7.38 7.42 1bg5A1 PHE 115 HZ -0.09 0.06 -0.01 -0.04 7.32 7.25 1bg5A1 GLU 116 H -0.65 -0.17 0.16 -0.55 8.60 7.39 1bg5A1 GLU 116 HA 0.07 0.07 0.33 -0.75 4.29 4.01 1bg5A1 GLU 116 HB2 0.13 0.57 0.52 -0.04 2.09 3.27 1bg5A1 GLU 116 HB3 0.05 -0.02 -0.03 -0.04 1.99 1.95 1bg5A1 GLU 116 HG2 0.26 0.03 -0.01 -0.04 2.34 2.58 1bg5A1 GLU 116 HG3 0.12 0.01 0.07 -0.04 2.34 2.50 1bg5A1 THR 117 H -0.08 0.17 -0.12 -0.55 8.28 7.69 1bg5A1 THR 117 HA -0.08 0.24 0.86 -0.75 4.39 4.66 1bg5A1 THR 117 HB -0.03 0.08 -0.01 -0.04 4.32 4.32 1bg5A1 THR 117 HG23 -0.03 0.02 0.08 -0.04 1.22 1.25 1bg5A1 LEU 118 H -0.24 -0.19 0.19 -0.55 8.37 7.59 1bg5A1 LEU 118 HA -0.08 0.27 0.43 -0.75 4.35 4.22 1bg5A1 LEU 118 HB2 -0.21 -0.17 0.22 -0.04 1.64 1.44 1bg5A1 LEU 118 HB3 -0.06 0.04 -0.08 -0.04 1.64 1.50 1bg5A1 LEU 118 HG -0.00 0.14 0.04 -0.04 1.64 1.77 1bg5A1 LEU 118 HD13 0.09 -0.01 -0.09 -0.04 0.93 0.88 1bg5A1 LEU 118 HD23 0.01 0.02 -0.03 -0.04 0.89 0.86 1bg5A1 LYS 119 H -0.87 -0.09 -0.04 -0.55 8.42 6.87 1bg5A1 LYS 119 HA -0.12 0.10 0.42 -0.75 4.32 3.96 1bg5A1 LYS 119 HB2 -0.32 0.06 0.01 -0.04 1.87 1.57 1bg5A1 LYS 119 HB3 -0.64 0.06 0.09 -0.04 1.79 1.26 1bg5A1 LYS 119 HG2 -0.84 -0.11 0.02 -0.04 1.46 0.49 1bg5A1 LYS 119 HG3 -0.38 -0.21 -0.19 -0.04 1.46 0.63 1bg5A1 LYS 119 HD2 -0.09 0.15 -0.00 -0.04 1.69 1.70 1bg5A1 LYS 119 HD3 -0.16 -0.01 -0.11 -0.04 1.68 1.36 1bg5A1 LYS 119 HE2 0.23 -0.07 0.01 -0.04 2.99 3.11 1bg5A1 LYS 119 HE3 0.16 0.05 0.02 -0.04 2.99 3.19 1bg5A1 VAL 120 H -0.26 -0.00 -0.85 -0.55 8.24 6.58 1bg5A1 VAL 120 HA -0.16 -0.00 0.43 -0.75 4.13 3.65 1bg5A1 VAL 120 HB -0.09 0.20 0.22 -0.04 2.12 2.41 1bg5A1 VAL 120 HG13 -0.07 -0.00 0.01 -0.04 0.97 0.87 1bg5A1 VAL 120 HG23 -0.13 -0.05 -0.05 -0.04 0.95 0.69 1bg5A1 ASP 121 H -0.12 -0.14 0.03 -0.55 8.40 7.63 1bg5A1 ASP 121 HA -0.02 0.04 0.32 -0.75 4.63 4.22 1bg5A1 ASP 121 HB2 -0.03 0.08 -0.35 -0.04 2.71 2.36 1bg5A1 ASP 121 HB3 0.03 -0.06 -0.07 -0.04 2.70 2.56 1bg5A1 PHE 122 H -0.06 0.20 0.23 -0.55 8.34 8.15 1bg5A1 PHE 122 HA -0.02 0.23 0.80 -0.75 4.62 4.87 1bg5A1 PHE 122 HB2 -0.01 0.06 0.04 -0.04 3.15 3.20 1bg5A1 PHE 122 HB3 -0.04 0.08 -0.01 -0.04 3.06 3.05 1bg5A1 PHE 122 HD2 -0.04 -0.05 -0.10 -0.04 7.28 7.05 1bg5A1 PHE 122 HE2 -0.00 -0.04 -0.02 -0.04 7.38 7.27 1bg5A1 PHE 122 HZ -0.05 -0.02 0.01 -0.04 7.32 7.22 1bg5A1 LEU 123 H -0.70 0.68 0.42 -0.55 8.37 8.22 1bg5A1 LEU 123 HA -0.77 0.03 0.42 -0.75 4.35 3.28 1bg5A1 LEU 123 HB2 -0.54 0.23 0.17 -0.04 1.64 1.45 1bg5A1 LEU 123 HB3 -0.28 0.01 -0.06 -0.04 1.64 1.27 1bg5A1 LEU 123 HG -0.22 -0.00 -0.01 -0.04 1.64 1.37 1bg5A1 LEU 123 HD13 -0.48 -0.00 0.05 -0.04 0.93 0.45 1bg5A1 LEU 123 HD23 -0.25 0.01 -0.09 -0.04 0.89 0.53 1bg5A1 SER 124 H -0.15 -0.00 -0.67 -0.55 8.46 7.09 1bg5A1 SER 124 HA -0.05 0.18 0.78 -0.75 4.49 4.65 1bg5A1 SER 124 HB2 -0.03 0.06 0.15 -0.04 3.95 4.08 1bg5A1 SER 124 HB3 -0.06 0.04 0.00 -0.04 3.93 3.87 1bg5A1 LYS 125 H 0.02 0.06 -0.11 -0.55 8.42 7.83 1bg5A1 LYS 125 HA 0.04 0.05 0.40 -0.75 4.32 4.06 1bg5A1 LYS 125 HB2 0.07 0.01 -0.22 -0.04 1.87 1.68 1bg5A1 LYS 125 HB3 0.07 -0.04 0.19 -0.04 1.79 1.97 1bg5A1 LYS 125 HG2 0.03 -0.08 0.11 -0.04 1.46 1.48 1bg5A1 LYS 125 HG3 0.02 0.08 0.30 -0.04 1.46 1.82 1bg5A1 LYS 125 HD2 0.01 -0.20 -0.44 -0.04 1.69 1.02 1bg5A1 LYS 125 HD3 0.02 0.02 0.07 -0.04 1.68 1.75 1bg5A1 LYS 125 HE2 0.00 -0.07 0.03 -0.04 2.99 2.91 1bg5A1 LYS 125 HE3 0.00 0.12 0.09 -0.04 2.99 3.16 1bg5A1 LEU 126 H 0.07 -0.05 0.20 -0.55 8.37 8.04 1bg5A1 LEU 126 HA 0.13 0.19 0.94 -0.75 4.35 4.85 1bg5A1 LEU 126 HB2 0.44 0.05 0.04 -0.04 1.64 2.13 1bg5A1 LEU 126 HB3 0.22 0.18 0.09 -0.04 1.64 2.09 1bg5A1 LEU 126 HG 0.13 -0.18 -0.32 -0.04 1.64 1.23 1bg5A1 LEU 126 HD13 0.22 0.01 -0.03 -0.04 0.93 1.09 1bg5A1 LEU 126 HD23 0.14 0.02 -0.08 -0.04 0.89 0.93 1bg5A1 PRO 127 HA 0.18 0.04 0.43 -0.51 4.44 4.58 1bg5A1 PRO 127 HB2 0.11 0.06 -0.04 -0.04 2.28 2.37 1bg5A1 PRO 127 HB3 0.20 0.07 0.14 -0.04 2.02 2.39 1bg5A1 PRO 127 HG2 0.03 0.08 0.10 -0.04 2.03 2.21 1bg5A1 PRO 127 HG3 0.06 0.11 0.15 -0.04 2.03 2.31 1bg5A1 PRO 127 HD2 0.05 0.12 0.06 -0.04 3.68 3.86 1bg5A1 PRO 127 HD3 0.03 0.15 0.18 -0.04 3.65 3.96 1bg5A1 GLU 128 H 0.07 -0.02 -1.14 -0.55 8.60 6.96 1bg5A1 GLU 128 HA 0.07 0.16 0.57 -0.75 4.29 4.33 1bg5A1 GLU 128 HB2 0.03 0.06 -0.06 -0.04 2.09 2.08 1bg5A1 GLU 128 HB3 0.02 0.03 -0.02 -0.04 1.99 1.99 1bg5A1 GLU 128 HG2 0.05 -0.00 -0.15 -0.04 2.34 2.19 1bg5A1 GLU 128 HG3 0.05 -0.05 -0.24 -0.04 2.34 2.06 1bg5A1 MET 129 H 0.05 0.29 0.04 -0.55 8.47 8.30 1bg5A1 MET 129 HA -0.04 0.15 0.49 -0.75 4.52 4.36 1bg5A1 MET 129 HB2 0.11 -0.00 0.02 -0.04 2.15 2.23 1bg5A1 MET 129 HB3 0.03 0.03 0.07 -0.04 2.03 2.12 1bg5A1 MET 129 HG2 0.08 0.20 0.35 -0.04 2.63 3.21 1bg5A1 MET 129 HG3 0.10 -0.07 -0.02 -0.04 2.56 2.53 1bg5A1 MET 129 HE3 0.06 -0.02 0.17 -0.04 2.10 2.27 1bg5A1 LEU 130 H 0.00 0.43 -0.10 -0.55 8.37 8.16 1bg5A1 LEU 130 HA 0.01 0.03 0.43 -0.75 4.35 4.07 1bg5A1 LEU 130 HB2 -0.15 0.06 0.03 -0.04 1.64 1.53 1bg5A1 LEU 130 HB3 -0.47 -0.01 -0.03 -0.04 1.64 1.08 1bg5A1 LEU 130 HG 0.05 0.03 -0.11 -0.04 1.64 1.57 1bg5A1 LEU 130 HD13 0.11 -0.00 -0.11 -0.04 0.93 0.89 1bg5A1 LEU 130 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 1bg5A1 LYS 131 H -0.16 0.22 -0.77 -0.55 8.42 7.16 1bg5A1 LYS 131 HA -0.40 -0.01 0.64 -0.75 4.32 3.80 1bg5A1 LYS 131 HB2 0.32 0.04 0.10 -0.04 1.87 2.29 1bg5A1 LYS 131 HB3 0.07 0.17 0.20 -0.04 1.79 2.20 1bg5A1 LYS 131 HG2 0.05 -0.08 0.05 -0.04 1.46 1.43 1bg5A1 LYS 131 HG3 0.31 -0.01 0.07 -0.04 1.46 1.79 1bg5A1 LYS 131 HD2 0.06 -0.04 0.07 -0.04 1.69 1.74 1bg5A1 LYS 131 HD3 0.13 0.00 0.08 -0.04 1.68 1.85 1bg5A1 LYS 131 HE2 0.05 -0.06 0.10 -0.04 2.99 3.04 1bg5A1 LYS 131 HE3 0.04 0.20 0.22 -0.04 2.99 3.41 1bg5A1 MET 132 H -0.16 -0.03 -0.19 -0.55 8.47 7.54 1bg5A1 MET 132 HA -0.20 0.17 0.72 -0.75 4.52 4.45 1bg5A1 MET 132 HB2 -0.82 0.08 -0.00 -0.04 2.15 1.37 1bg5A1 MET 132 HB3 -0.47 -0.04 0.03 -0.04 2.03 1.52 1bg5A1 MET 132 HG2 -0.15 0.35 -0.51 -0.04 2.63 2.29 1bg5A1 MET 132 HG3 -0.17 -0.04 -0.06 -0.04 2.56 2.25 1bg5A1 MET 132 HE3 -0.22 -0.01 -0.00 -0.04 2.10 1.82 1bg5A1 PHE 133 H -0.08 0.19 0.16 -0.55 8.34 8.07 1bg5A1 PHE 133 HA -0.14 0.16 0.67 -0.75 4.62 4.55 1bg5A1 PHE 133 HB2 -0.21 0.06 0.01 -0.04 3.15 2.97 1bg5A1 PHE 133 HB3 -0.24 0.02 0.09 -0.04 3.06 2.89 1bg5A1 PHE 133 HD2 -0.15 0.03 0.07 -0.04 7.28 7.19 1bg5A1 PHE 133 HE2 -0.08 0.07 -0.05 -0.04 7.38 7.28 1bg5A1 PHE 133 HZ -0.05 0.12 -0.32 -0.04 7.32 7.03 1bg5A1 GLU 134 H -0.08 -0.05 0.03 -0.55 8.60 7.96 1bg5A1 GLU 134 HA -0.03 0.05 0.36 -0.75 4.29 3.91 1bg5A1 GLU 134 HB2 -0.20 0.10 0.17 -0.04 2.09 2.12 1bg5A1 GLU 134 HB3 -0.03 -0.11 0.06 -0.04 1.99 1.87 1bg5A1 GLU 134 HG2 0.30 0.05 -0.00 -0.04 2.34 2.65 1bg5A1 GLU 134 HG3 0.08 0.10 -0.23 -0.04 2.34 2.25 1bg5A1 ASP 135 H -0.06 0.04 -0.30 -0.55 8.40 7.54 1bg5A1 ASP 135 HA -0.06 0.18 0.26 -0.75 4.63 4.26 1bg5A1 ASP 135 HB2 -0.06 0.05 -0.13 -0.04 2.71 2.53 1bg5A1 ASP 135 HB3 -0.04 0.00 -0.02 -0.04 2.70 2.60 1bg5A1 ARG 136 H -0.10 -0.04 -0.75 -0.55 8.46 7.01 1bg5A1 ARG 136 HA -0.09 -0.02 0.39 -0.75 4.34 3.87 1bg5A1 ARG 136 HB2 -0.13 0.18 0.24 -0.04 1.90 2.15 1bg5A1 ARG 136 HB3 -0.06 0.01 0.18 -0.04 1.80 1.89 1bg5A1 ARG 136 HG2 -0.03 -0.05 0.04 -0.04 1.67 1.59 1bg5A1 ARG 136 HG3 -0.05 0.03 -0.07 -0.04 1.67 1.55 1bg5A1 ARG 136 HD2 -0.05 -0.01 0.06 -0.04 3.22 3.18 1bg5A1 ARG 136 HD3 -0.09 -0.01 0.03 -0.04 3.22 3.11 1bg5A1 LEU 137 H -0.10 0.65 -0.22 -0.55 8.37 8.15 1bg5A1 LEU 137 HA -0.13 0.21 0.45 -0.75 4.35 4.13 1bg5A1 LEU 137 HB2 -0.10 0.05 0.27 -0.04 1.64 1.82 1bg5A1 LEU 137 HB3 -0.12 0.07 0.09 -0.04 1.64 1.63 1bg5A1 LEU 137 HG -0.16 0.17 0.12 -0.04 1.64 1.73 1bg5A1 LEU 137 HD13 -0.49 -0.06 -0.02 -0.04 0.93 0.33 1bg5A1 LEU 137 HD23 -0.21 -0.02 -0.30 -0.04 0.89 0.32 1bg5A1 CYS 138 H -0.24 0.03 0.08 -0.55 8.50 7.81 1bg5A1 CYS 138 HA -0.14 0.14 0.68 -0.75 4.58 4.50 1bg5A1 CYS 138 HB2 -0.28 0.32 -0.33 -0.04 2.97 2.64 1bg5A1 CYS 138 HB3 -0.95 -0.26 0.12 -0.04 2.97 1.84 1bg5A1 HIS 139 H -1.15 0.17 0.16 -0.55 8.41 7.04 1bg5A1 HIS 139 HA -0.01 0.13 0.59 -0.75 4.63 4.58 1bg5A1 HIS 139 HB2 -0.01 -0.02 -0.02 -0.04 3.26 3.17 1bg5A1 HIS 139 HB3 -0.01 0.01 0.09 -0.04 3.20 3.25 1bg5A1 HIS 139 HD2 -0.01 0.01 -0.00 -0.04 6.97 6.92 1bg5A1 HIS 139 HE1 -0.02 0.02 0.05 -0.04 7.75 7.76 1bg5A1 LYS 140 H -0.06 0.07 0.05 -0.55 8.42 7.93 1bg5A1 LYS 140 HA 0.04 0.00 0.55 -0.75 4.32 4.16 1bg5A1 LYS 140 HB2 0.02 0.07 -0.12 -0.04 1.87 1.80 1bg5A1 LYS 140 HB3 0.07 -0.07 -0.01 -0.04 1.79 1.74 1bg5A1 LYS 140 HG2 0.11 -0.18 0.17 -0.04 1.46 1.52 1bg5A1 LYS 140 HG3 -0.05 0.26 0.15 -0.04 1.46 1.78 1bg5A1 LYS 140 HD2 0.02 0.12 -0.06 -0.04 1.69 1.73 1bg5A1 LYS 140 HD3 0.05 -0.15 -0.20 -0.04 1.68 1.33 1bg5A1 LYS 140 HE2 0.19 -0.07 -0.03 -0.04 2.99 3.04 1bg5A1 LYS 140 HE3 0.23 0.04 0.02 -0.04 2.99 3.24 1bg5A1 THR 141 H -0.02 0.08 0.07 -0.55 8.28 7.86 1bg5A1 THR 141 HA -0.12 0.08 0.26 -0.75 4.39 3.85 1bg5A1 THR 141 HB -0.31 0.03 0.02 -0.04 4.32 4.03 1bg5A1 THR 141 HG23 -0.05 0.00 0.06 -0.04 1.22 1.19 1bg5A1 TYR 142 H 0.04 0.10 -0.18 -0.55 8.29 7.70 1bg5A1 TYR 142 HA 0.09 0.15 0.56 -0.75 4.56 4.59 1bg5A1 TYR 142 HB2 -0.01 0.65 0.17 -0.04 3.06 3.82 1bg5A1 TYR 142 HB3 0.00 -0.35 0.17 -0.04 2.98 2.76 1bg5A1 TYR 142 HD2 0.11 0.02 0.10 -0.04 7.15 7.34 1bg5A1 TYR 142 HE2 -0.06 0.01 -0.04 -0.04 6.85 6.72 1bg5A1 LEU 143 H 0.14 0.08 0.08 -0.55 8.37 8.12 1bg5A1 LEU 143 HA -0.09 0.23 0.46 -0.75 4.35 4.20 1bg5A1 LEU 143 HB2 -0.07 -0.06 0.06 -0.04 1.64 1.52 1bg5A1 LEU 143 HB3 -0.05 -0.02 -0.10 -0.04 1.64 1.42 1bg5A1 LEU 143 HG -0.06 0.03 0.02 -0.04 1.64 1.59 1bg5A1 LEU 143 HD13 -0.68 0.02 -0.06 -0.04 0.93 0.17 1bg5A1 LEU 143 HD23 -0.12 -0.02 -0.17 -0.04 0.89 0.54 1bg5A1 ASN 144 H 0.05 0.16 -0.36 -0.55 8.53 7.84 1bg5A1 ASN 144 HA 0.01 0.15 0.55 -0.75 4.76 4.72 1bg5A1 ASN 144 HB2 -0.03 -0.06 -0.34 -0.04 2.88 2.41 1bg5A1 ASN 144 HB3 -0.01 0.10 -0.12 -0.04 2.79 2.73 1bg5A1 ASN 144 HD21 0.01 -0.05 0.03 -0.04 7.03 6.97 1bg5A1 ASN 144 HD22 0.02 0.04 0.03 -0.04 7.74 7.79 1bg5A1 GLY 145 H 0.06 0.23 -0.28 -0.55 8.43 7.89 1bg5A1 GLY 145 HA2 0.06 -0.00 0.22 -0.51 4.01 3.78 1bg5A1 GLY 145 HA3 0.08 0.21 0.77 -0.51 4.01 4.55 1bg5A1 ASP 146 H 0.00 0.13 0.08 -0.55 8.40 8.06 1bg5A1 ASP 146 HA 0.12 0.01 0.39 -0.75 4.63 4.40 1bg5A1 ASP 146 HB2 -0.12 0.02 0.15 -0.04 2.71 2.71 1bg5A1 ASP 146 HB3 -0.62 -0.08 0.23 -0.04 2.70 2.19 1bg5A1 HIS 147 H -0.94 0.05 0.03 -0.55 8.41 7.02 1bg5A1 HIS 147 HA -0.01 -0.05 0.36 -0.75 4.63 4.19 1bg5A1 HIS 147 HB2 -0.00 0.08 0.08 -0.04 3.26 3.38 1bg5A1 HIS 147 HB3 0.02 0.06 0.06 -0.04 3.20 3.29 1bg5A1 HIS 147 HD2 0.04 0.05 0.04 -0.04 6.97 7.06 1bg5A1 HIS 147 HE1 0.03 -0.01 0.05 -0.04 7.75 7.78 1bg5A1 VAL 148 H -0.22 0.02 0.18 -0.55 8.24 7.67 1bg5A1 VAL 148 HA -0.33 -0.01 0.30 -0.75 4.13 3.33 1bg5A1 VAL 148 HB -0.63 0.01 -0.02 -0.04 2.12 1.44 1bg5A1 VAL 148 HG13 -0.64 -0.00 -0.00 -0.04 0.97 0.29 1bg5A1 VAL 148 HG23 -0.71 0.01 0.11 -0.04 0.95 0.31 1bg5A1 THR 149 H -0.26 0.17 0.21 -0.55 8.28 7.85 1bg5A1 THR 149 HA -0.13 0.27 0.70 -0.75 4.39 4.48 1bg5A1 THR 149 HB -0.21 -0.13 -0.04 -0.04 4.32 3.91 1bg5A1 THR 149 HG23 -0.15 0.07 0.05 -0.04 1.22 1.14 1bg5A1 HIS 150 H -0.24 0.29 0.13 -0.55 8.41 8.04 1bg5A1 HIS 150 HA 0.26 0.11 0.39 -0.75 4.63 4.63 1bg5A1 HIS 150 HB2 0.05 -0.05 -0.05 -0.04 3.26 3.17 1bg5A1 HIS 150 HB3 0.04 0.11 0.06 -0.04 3.20 3.37 1bg5A1 HIS 150 HD2 -0.01 0.04 0.02 -0.04 6.97 6.98 1bg5A1 HIS 150 HE1 0.00 0.04 0.05 -0.04 7.75 7.80 1bg5A1 PRO 151 HA 0.04 0.02 0.50 -0.51 4.44 4.49 1bg5A1 PRO 151 HB2 -0.07 0.07 -0.12 -0.04 2.28 2.12 1bg5A1 PRO 151 HB3 -0.02 0.05 -0.07 -0.04 2.02 1.94 1bg5A1 PRO 151 HG2 -0.17 0.06 0.04 -0.04 2.03 1.92 1bg5A1 PRO 151 HG3 -0.13 0.13 0.08 -0.04 2.03 2.07 1bg5A1 PRO 151 HD2 -0.31 0.04 -0.19 -0.04 3.68 3.18 1bg5A1 PRO 151 HD3 -1.08 0.13 0.11 -0.04 3.65 2.77 1bg5A1 ASP 152 H -0.13 0.66 -0.50 -0.55 8.40 7.89 1bg5A1 ASP 152 HA 0.12 0.06 0.51 -0.75 4.63 4.56 1bg5A1 ASP 152 HB2 -0.57 0.18 0.10 -0.04 2.71 2.39 1bg5A1 ASP 152 HB3 -0.10 0.04 0.11 -0.04 2.70 2.71 1bg5A1 PHE 153 H 0.03 0.59 -0.26 -0.55 8.34 8.14 1bg5A1 PHE 153 HA 0.12 0.17 0.77 -0.75 4.62 4.92 1bg5A1 PHE 153 HB2 0.02 0.13 0.18 -0.04 3.15 3.43 1bg5A1 PHE 153 HB3 0.03 0.04 0.09 -0.04 3.06 3.18 1bg5A1 PHE 153 HD2 -0.00 -0.02 -0.04 -0.04 7.28 7.17 1bg5A1 PHE 153 HE2 -0.23 0.04 -0.11 -0.04 7.38 7.04 1bg5A1 PHE 153 HZ -0.06 0.01 -0.05 -0.04 7.32 7.18 1bg5A1 MET 154 H 0.11 0.23 0.00 -0.55 8.47 8.27 1bg5A1 MET 154 HA 0.05 0.08 0.52 -0.75 4.52 4.43 1bg5A1 MET 154 HB2 0.04 0.05 0.13 -0.04 2.15 2.32 1bg5A1 MET 154 HB3 0.03 -0.03 -0.00 -0.04 2.03 1.99 1bg5A1 MET 154 HG2 0.07 -0.02 -0.08 -0.04 2.63 2.56 1bg5A1 MET 154 HG3 0.13 0.18 -0.05 -0.04 2.56 2.78 1bg5A1 MET 154 HE3 0.06 0.01 0.04 -0.04 2.10 2.16 1bg5A1 LEU 155 H 0.03 0.54 -0.05 -0.55 8.37 8.33 1bg5A1 LEU 155 HA -0.11 0.02 0.45 -0.75 4.35 3.95 1bg5A1 LEU 155 HB2 -0.25 0.02 0.12 -0.04 1.64 1.49 1bg5A1 LEU 155 HB3 0.02 0.08 0.12 -0.04 1.64 1.83 1bg5A1 LEU 155 HG -0.00 0.01 -0.32 -0.04 1.64 1.29 1bg5A1 LEU 155 HD13 -0.74 -0.02 0.04 -0.04 0.93 0.17 1bg5A1 LEU 155 HD23 -0.61 0.01 -0.04 -0.04 0.89 0.21 1bg5A1 TYR 156 H 0.24 0.24 -0.40 -0.55 8.29 7.82 1bg5A1 TYR 156 HA 0.05 0.06 0.36 -0.75 4.56 4.27 1bg5A1 TYR 156 HB2 -0.24 0.03 0.05 -0.04 3.06 2.86 1bg5A1 TYR 156 HB3 -0.00 0.03 0.02 -0.04 2.98 2.98 1bg5A1 TYR 156 HD2 0.01 -0.05 0.01 -0.04 7.15 7.08 1bg5A1 TYR 156 HE2 0.04 0.02 0.00 -0.04 6.85 6.88 1bg5A1 ASP 157 H -0.00 0.14 -0.76 -0.55 8.40 7.23 1bg5A1 ASP 157 HA -0.37 0.13 0.32 -0.75 4.63 3.96 1bg5A1 ASP 157 HB2 -0.04 0.07 0.01 -0.04 2.71 2.71 1bg5A1 ASP 157 HB3 -0.07 0.07 -0.01 -0.04 2.70 2.66 1bg5A1 ALA 158 H -0.07 0.13 -0.43 -0.55 8.40 7.48 1bg5A1 ALA 158 HA -0.09 -0.05 0.33 -0.75 4.34 3.78 1bg5A1 ALA 158 HB3 -0.09 0.03 0.16 -0.04 1.41 1.46 1bg5A1 LEU 159 H -0.07 0.45 -0.05 -0.55 8.37 8.16 1bg5A1 LEU 159 HA -0.05 -0.16 0.37 -0.75 4.35 3.75 1bg5A1 LEU 159 HB2 0.02 0.03 0.19 -0.04 1.64 1.83 1bg5A1 LEU 159 HB3 -0.00 -0.06 0.08 -0.04 1.64 1.62 1bg5A1 LEU 159 HG -0.01 0.22 0.14 -0.04 1.64 1.95 1bg5A1 LEU 159 HD13 0.10 0.06 0.07 -0.04 0.93 1.11 1bg5A1 LEU 159 HD23 0.10 -0.02 -0.01 -0.04 0.89 0.92 1bg5A1 ASP 160 H -0.18 0.27 0.51 -0.55 8.40 8.45 1bg5A1 ASP 160 HA -0.41 -0.03 0.39 -0.75 4.63 3.83 1bg5A1 ASP 160 HB2 -0.36 0.25 0.11 -0.04 2.71 2.67 1bg5A1 ASP 160 HB3 -0.39 0.12 -0.18 -0.04 2.70 2.21 1bg5A1 VAL 161 H -0.17 -0.60 0.57 -0.55 8.24 7.48 1bg5A1 VAL 161 HA -0.05 0.12 0.60 -0.75 4.13 4.04 1bg5A1 VAL 161 HB -0.10 0.15 0.13 -0.04 2.12 2.26 1bg5A1 VAL 161 HG13 -0.00 -0.03 0.10 -0.04 0.97 0.99 1bg5A1 VAL 161 HG23 -0.21 0.01 -0.08 -0.04 0.95 0.64 1bg5A1 VAL 162 H -0.09 -0.54 0.44 -0.55 8.24 7.50 1bg5A1 VAL 162 HA -0.00 0.27 0.83 -0.75 4.13 4.48 1bg5A1 VAL 162 HB 0.06 0.03 -0.06 -0.04 2.12 2.12 1bg5A1 VAL 162 HG13 0.25 0.03 -0.07 -0.04 0.97 1.15 1bg5A1 VAL 162 HG23 -0.02 0.06 -0.09 -0.04 0.95 0.87 1bg5A1 LEU 163 H -0.07 -0.14 0.16 -0.55 8.37 7.78 1bg5A1 LEU 163 HA 0.05 0.38 0.53 -0.75 4.35 4.55 1bg5A1 LEU 163 HB2 -0.03 -0.05 -0.13 -0.04 1.64 1.39 1bg5A1 LEU 163 HB3 0.08 0.12 -0.14 -0.04 1.64 1.66 1bg5A1 LEU 163 HG 0.08 0.04 0.08 -0.04 1.64 1.80 1bg5A1 LEU 163 HD13 0.05 -0.01 0.02 -0.04 0.93 0.95 1bg5A1 LEU 163 HD23 0.06 0.05 0.00 -0.04 0.89 0.96 1bg5A1 TYR 164 H 0.09 -0.05 -0.32 -0.55 8.29 7.46 1bg5A1 TYR 164 HA 0.18 0.19 0.44 -0.75 4.56 4.62 1bg5A1 TYR 164 HB2 0.21 -0.09 -0.17 -0.04 3.06 2.98 1bg5A1 TYR 164 HB3 0.34 0.09 -0.05 -0.04 2.98 3.31 1bg5A1 TYR 164 HD2 -0.22 -0.01 -0.17 -0.04 7.15 6.72 1bg5A1 TYR 164 HE2 0.04 0.00 -0.03 -0.04 6.85 6.82 1bg5A1 MET 165 H -0.01 -0.16 -0.81 -0.55 8.47 6.94 1bg5A1 MET 165 HA -0.16 0.15 0.53 -0.75 4.52 4.28 1bg5A1 MET 165 HB2 -0.55 0.02 -0.01 -0.04 2.15 1.57 1bg5A1 MET 165 HB3 -0.15 0.12 0.09 -0.04 2.03 2.05 1bg5A1 MET 165 HG2 -0.17 0.03 -0.21 -0.04 2.63 2.23 1bg5A1 MET 165 HG3 -0.12 -0.01 0.01 -0.04 2.56 2.39 1bg5A1 MET 165 HE3 0.05 -0.01 0.11 -0.04 2.10 2.21 1bg5A1 ASP 166 H 0.01 0.16 -0.17 -0.55 8.40 7.84 1bg5A1 ASP 166 HA 0.01 0.20 0.54 -0.75 4.63 4.62 1bg5A1 ASP 166 HB2 -0.08 0.01 -0.16 -0.04 2.71 2.44 1bg5A1 ASP 166 HB3 -0.02 -0.14 0.13 -0.04 2.70 2.62 1bg5A1 PRO 167 HA 0.08 0.10 0.56 -0.51 4.44 4.67 1bg5A1 PRO 167 HB2 0.07 0.02 0.01 -0.04 2.28 2.33 1bg5A1 PRO 167 HB3 0.11 0.11 0.09 -0.04 2.02 2.29 1bg5A1 PRO 167 HG2 0.05 0.00 0.01 -0.04 2.03 2.05 1bg5A1 PRO 167 HG3 0.07 0.09 0.01 -0.04 2.03 2.16 1bg5A1 PRO 167 HD2 0.04 0.07 0.13 -0.04 3.68 3.88 1bg5A1 PRO 167 HD3 0.07 0.24 -0.09 -0.04 3.65 3.83 1bg5A1 MET 168 H 0.03 0.13 -0.22 -0.55 8.47 7.85 1bg5A1 MET 168 HA 0.03 0.17 0.44 -0.75 4.52 4.40 1bg5A1 MET 168 HB2 0.00 -0.00 -0.02 -0.04 2.15 2.09 1bg5A1 MET 168 HB3 0.00 0.02 0.06 -0.04 2.03 2.07 1bg5A1 MET 168 HG2 0.02 -0.04 -0.04 -0.04 2.63 2.53 1bg5A1 MET 168 HG3 0.01 0.02 -0.01 -0.04 2.56 2.54 1bg5A1 MET 168 HE3 -0.00 -0.00 -0.00 -0.04 2.10 2.05 1bg5A1 CYS 169 H 0.03 0.29 -0.57 -0.55 8.50 7.71 1bg5A1 CYS 169 HA 0.04 0.11 0.53 -0.75 4.58 4.52 1bg5A1 CYS 169 HB2 0.03 0.28 0.14 -0.04 2.97 3.38 1bg5A1 CYS 169 HB3 0.07 -0.04 -0.06 -0.04 2.97 2.89 1bg5A1 LEU 170 H 0.07 0.22 -0.11 -0.55 8.37 8.01 1bg5A1 LEU 170 HA 0.18 0.06 0.47 -0.75 4.35 4.30 1bg5A1 LEU 170 HB2 0.08 -0.04 0.11 -0.04 1.64 1.75 1bg5A1 LEU 170 HB3 0.09 0.07 0.19 -0.04 1.64 1.95 1bg5A1 LEU 170 HG 0.13 0.00 0.00 -0.04 1.64 1.74 1bg5A1 LEU 170 HD13 0.06 -0.01 -0.02 -0.04 0.93 0.92 1bg5A1 LEU 170 HD23 0.10 0.01 -0.16 -0.04 0.89 0.80 1bg5A1 ASP 171 H 0.08 0.49 -0.64 -0.55 8.40 7.78 1bg5A1 ASP 171 HA 0.04 0.22 0.87 -0.75 4.63 5.01 1bg5A1 ASP 171 HB2 0.00 0.19 0.01 -0.04 2.71 2.88 1bg5A1 ASP 171 HB3 -0.00 -0.04 -0.05 -0.04 2.70 2.57 1bg5A1 ALA 172 H -0.05 0.25 0.11 -0.55 8.40 8.16 1bg5A1 ALA 172 HA -0.18 0.13 0.56 -0.75 4.34 4.10 1bg5A1 ALA 172 HB3 -0.34 0.01 0.18 -0.04 1.41 1.22 1bg5A1 PHE 173 H 0.04 0.24 -1.39 -0.55 8.34 6.68 1bg5A1 PHE 173 HA 0.01 0.13 0.46 -0.75 4.62 4.47 1bg5A1 PHE 173 HB2 0.03 -0.03 -0.03 -0.04 3.15 3.09 1bg5A1 PHE 173 HB3 0.03 -0.11 0.05 -0.04 3.06 3.00 1bg5A1 PHE 173 HD2 0.02 -0.05 -0.03 -0.04 7.28 7.19 1bg5A1 PHE 173 HE2 0.02 -0.05 0.03 -0.04 7.38 7.34 1bg5A1 PHE 173 HZ 0.01 0.16 0.07 -0.04 7.32 7.53 1bg5A1 PRO 174 HA 0.07 0.16 0.66 -0.51 4.44 4.82 1bg5A1 PRO 174 HB2 0.03 0.04 0.05 -0.04 2.28 2.37 1bg5A1 PRO 174 HB3 0.03 0.11 0.11 -0.04 2.02 2.23 1bg5A1 PRO 174 HG2 0.04 0.05 0.01 -0.04 2.03 2.09 1bg5A1 PRO 174 HG3 0.01 0.09 0.04 -0.04 2.03 2.13 1bg5A1 PRO 174 HD2 0.09 0.10 0.13 -0.04 3.68 3.95 1bg5A1 PRO 174 HD3 0.01 0.21 -0.02 -0.04 3.65 3.81 1bg5A1 LYS 175 H 0.11 0.14 -0.15 -0.55 8.42 7.97 1bg5A1 LYS 175 HA 0.04 0.16 0.58 -0.75 4.32 4.35 1bg5A1 LYS 175 HB2 0.06 -0.08 0.10 -0.04 1.87 1.91 1bg5A1 LYS 175 HB3 0.02 0.12 0.03 -0.04 1.79 1.92 1bg5A1 LYS 175 HG2 -0.02 0.35 0.08 -0.04 1.46 1.83 1bg5A1 LYS 175 HG3 0.00 -0.06 0.07 -0.04 1.46 1.43 1bg5A1 LYS 175 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.60 1bg5A1 LYS 175 HD3 0.03 -0.12 -0.00 -0.04 1.68 1.55 1bg5A1 LYS 175 HE2 -0.04 0.07 0.06 -0.04 2.99 3.05 1bg5A1 LYS 175 HE3 -0.01 -0.10 -0.01 -0.04 2.99 2.83 1bg5A1 LEU 176 H 0.12 0.13 -0.35 -0.55 8.37 7.72 1bg5A1 LEU 176 HA 0.14 0.16 0.70 -0.75 4.35 4.60 1bg5A1 LEU 176 HB2 0.10 0.10 0.03 -0.04 1.64 1.83 1bg5A1 LEU 176 HB3 0.10 0.01 -0.02 -0.04 1.64 1.70 1bg5A1 LEU 176 HG -0.03 -0.02 -0.11 -0.04 1.64 1.44 1bg5A1 LEU 176 HD13 -0.12 0.02 0.02 -0.04 0.93 0.81 1bg5A1 LEU 176 HD23 -0.08 0.00 -0.04 -0.04 0.89 0.73 1bg5A1 VAL 177 H 0.11 0.08 -0.20 -0.55 8.24 7.68 1bg5A1 VAL 177 HA 0.09 0.09 0.43 -0.75 4.13 3.99 1bg5A1 VAL 177 HB 0.06 0.07 0.16 -0.04 2.12 2.37 1bg5A1 VAL 177 HG13 0.05 -0.00 -0.02 -0.04 0.97 0.96 1bg5A1 VAL 177 HG23 0.09 0.11 0.20 -0.04 0.95 1.30 1bg5A1 CYS 178 H 0.07 0.33 -0.29 -0.55 8.50 8.06 1bg5A1 CYS 178 HA 0.02 0.10 0.41 -0.75 4.58 4.34 1bg5A1 CYS 178 HB2 0.01 0.01 0.07 -0.04 2.97 3.03 1bg5A1 CYS 178 HB3 0.03 0.08 0.12 -0.04 2.97 3.16 1bg5A1 PHE 179 H 0.17 0.28 -0.31 -0.55 8.34 7.92 1bg5A1 PHE 179 HA -0.10 0.07 0.42 -0.75 4.62 4.25 1bg5A1 PHE 179 HB2 -0.07 0.18 0.16 -0.04 3.15 3.37 1bg5A1 PHE 179 HB3 -0.03 -0.03 0.25 -0.04 3.06 3.21 1bg5A1 PHE 179 HD2 -0.04 0.04 -0.02 -0.04 7.28 7.22 1bg5A1 PHE 179 HE2 0.05 -0.09 -0.08 -0.04 7.38 7.21 1bg5A1 PHE 179 HZ -0.08 -0.02 0.10 -0.04 7.32 7.28 1bg5A1 LYS 180 H 0.23 0.64 0.01 -0.55 8.42 8.74 1bg5A1 LYS 180 HA -0.19 -0.06 0.34 -0.75 4.32 3.66 1bg5A1 LYS 180 HB2 0.21 -0.08 0.15 -0.04 1.87 2.12 1bg5A1 LYS 180 HB3 0.14 0.42 0.21 -0.04 1.79 2.52 1bg5A1 LYS 180 HG2 0.10 0.04 -0.07 -0.04 1.46 1.50 1bg5A1 LYS 180 HG3 0.17 -0.04 -0.18 -0.04 1.46 1.38 1bg5A1 LYS 180 HD2 0.16 0.13 0.14 -0.04 1.69 2.07 1bg5A1 LYS 180 HD3 0.10 -0.10 0.08 -0.04 1.68 1.72 1bg5A1 LYS 180 HE2 0.07 -0.05 0.06 -0.04 2.99 3.02 1bg5A1 LYS 180 HE3 0.11 -0.02 0.01 -0.04 2.99 3.05 1bg5A1 LYS 181 H -0.08 0.07 -1.40 -0.55 8.42 6.45 1bg5A1 LYS 181 HA -0.10 0.09 0.84 -0.75 4.32 4.40 1bg5A1 LYS 181 HB2 -0.03 0.16 0.17 -0.04 1.87 2.13 1bg5A1 LYS 181 HB3 -0.03 -0.09 0.02 -0.04 1.79 1.65 1bg5A1 LYS 181 HG2 0.02 -0.08 -0.03 -0.04 1.46 1.33 1bg5A1 LYS 181 HG3 0.03 0.40 0.03 -0.04 1.46 1.88 1bg5A1 LYS 181 HD2 0.02 -0.06 -0.02 -0.04 1.69 1.59 1bg5A1 LYS 181 HD3 0.03 -0.06 -0.05 -0.04 1.68 1.57 1bg5A1 LYS 181 HE2 0.00 0.07 0.04 -0.04 2.99 3.06 1bg5A1 LYS 181 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.88 1bg5A1 ARG 182 H -0.14 0.71 0.39 -0.55 8.46 8.87 1bg5A1 ARG 182 HA -0.07 -0.02 0.42 -0.75 4.34 3.92 1bg5A1 ARG 182 HB2 -0.09 0.19 0.10 -0.04 1.90 2.05 1bg5A1 ARG 182 HB3 -0.17 -0.04 0.08 -0.04 1.80 1.62 1bg5A1 ARG 182 HG2 -0.06 -0.04 0.12 -0.04 1.67 1.65 1bg5A1 ARG 182 HG3 -0.11 -0.00 0.01 -0.04 1.67 1.52 1bg5A1 ARG 182 HD2 -0.68 0.01 -0.05 -0.04 3.22 2.47 1bg5A1 ARG 182 HD3 -0.30 -0.05 0.03 -0.04 3.22 2.85 1bg5A1 ILE 183 H -0.36 0.12 -1.12 -0.55 8.25 6.34 1bg5A1 ILE 183 HA -0.14 0.12 0.90 -0.75 4.18 4.31 1bg5A1 ILE 183 HB -0.86 0.07 -0.09 -0.04 1.89 0.97 1bg5A1 ILE 183 HG12 -0.38 0.01 -0.02 -0.04 1.49 1.05 1bg5A1 ILE 183 HG13 -0.22 -0.07 0.08 -0.04 1.21 0.95 1bg5A1 ILE 183 HG23 -1.31 0.03 -0.20 -0.04 0.93 -0.59 1bg5A1 ILE 183 HD13 -0.50 -0.02 -0.03 -0.04 0.88 0.29 1bg5A1 GLU 184 H -0.35 0.32 -0.03 -0.55 8.60 8.00 1bg5A1 GLU 184 HA -0.12 0.05 0.54 -0.75 4.29 4.00 1bg5A1 GLU 184 HB2 -0.05 -0.01 0.18 -0.04 2.09 2.17 1bg5A1 GLU 184 HB3 -0.11 -0.02 0.09 -0.04 1.99 1.91 1bg5A1 GLU 184 HG2 -0.36 0.15 0.24 -0.04 2.34 2.32 1bg5A1 GLU 184 HG3 -0.13 0.17 0.17 -0.04 2.34 2.51 1bg5A1 ALA 185 H -0.09 -0.05 -0.91 -0.55 8.40 6.80 1bg5A1 ALA 185 HA -0.03 0.15 0.63 -0.75 4.34 4.35 1bg5A1 ALA 185 HB3 -0.02 0.05 -0.04 -0.04 1.41 1.36 1bg5A1 ILE 186 H 0.01 0.16 -0.14 -0.55 8.25 7.72 1bg5A1 ILE 186 HA 0.00 0.15 0.47 -0.75 4.18 4.05 1bg5A1 ILE 186 HB -0.02 -0.18 -0.00 -0.04 1.89 1.65 1bg5A1 ILE 186 HG12 0.08 0.09 0.14 -0.04 1.49 1.76 1bg5A1 ILE 186 HG13 0.05 0.05 0.17 -0.04 1.21 1.43 1bg5A1 ILE 186 HG23 0.03 0.03 0.07 -0.04 0.93 1.02 1bg5A1 ILE 186 HD13 0.32 -0.02 0.07 -0.04 0.88 1.22 1bg5A1 PRO 187 HA -0.01 0.07 0.32 -0.51 4.44 4.31 1bg5A1 PRO 187 HB2 -0.03 0.04 0.01 -0.04 2.28 2.25 1bg5A1 PRO 187 HB3 -0.01 0.05 0.08 -0.04 2.02 2.09 1bg5A1 PRO 187 HG2 -0.02 0.04 0.10 -0.04 2.03 2.10 1bg5A1 PRO 187 HG3 -0.01 0.09 0.12 -0.04 2.03 2.19 1bg5A1 PRO 187 HD2 -0.03 0.06 0.22 -0.04 3.68 3.89 1bg5A1 PRO 187 HD3 -0.01 0.27 0.30 -0.04 3.65 4.17 1bg5A1 GLN 188 H -0.06 0.06 -0.42 -0.55 8.47 7.50 1bg5A1 GLN 188 HA -0.04 0.12 0.33 -0.75 4.36 4.01 1bg5A1 GLN 188 HB2 -0.09 -0.05 -0.20 -0.04 2.15 1.78 1bg5A1 GLN 188 HB3 -0.13 0.21 -0.06 -0.04 2.02 1.99 1bg5A1 GLN 188 HG2 -0.14 -0.16 0.01 -0.04 2.40 2.07 1bg5A1 GLN 188 HG3 -0.26 -0.04 0.01 -0.04 2.39 2.05 1bg5A1 GLN 188 HE21 -0.49 0.05 0.05 -0.04 6.97 6.54 1bg5A1 GLN 188 HE22 -0.72 -0.11 0.04 -0.04 7.69 6.87 1bg5A1 ILE 189 H 0.03 0.19 -0.13 -0.55 8.25 7.79 1bg5A1 ILE 189 HA 0.09 0.08 0.56 -0.75 4.18 4.16 1bg5A1 ILE 189 HB 0.05 0.11 0.16 -0.04 1.89 2.18 1bg5A1 ILE 189 HG12 0.17 -0.11 0.01 -0.04 1.49 1.51 1bg5A1 ILE 189 HG13 0.29 0.09 0.03 -0.04 1.21 1.57 1bg5A1 ILE 189 HG23 0.11 -0.01 -0.12 -0.04 0.93 0.87 1bg5A1 ILE 189 HD13 -0.03 -0.01 -0.06 -0.04 0.88 0.74 1bg5A1 ASP 190 H 0.02 0.82 -0.13 -0.55 8.40 8.56 1bg5A1 ASP 190 HA -0.01 0.11 0.29 -0.75 4.63 4.27 1bg5A1 ASP 190 HB2 -0.00 0.07 -0.57 -0.04 2.71 2.17 1bg5A1 ASP 190 HB3 0.00 -0.07 -0.02 -0.04 2.70 2.57 1bg5A1 LYS 191 H 0.02 0.59 -0.26 -0.55 8.42 8.22 1bg5A1 LYS 191 HA 0.01 0.02 0.35 -0.75 4.32 3.94 1bg5A1 LYS 191 HB2 0.03 0.18 0.03 -0.04 1.87 2.07 1bg5A1 LYS 191 HB3 0.03 -0.05 0.00 -0.04 1.79 1.73 1bg5A1 LYS 191 HG2 0.01 0.03 0.06 -0.04 1.46 1.51 1bg5A1 LYS 191 HG3 0.01 -0.04 -0.00 -0.04 1.46 1.38 1bg5A1 LYS 191 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 1bg5A1 LYS 191 HD3 0.00 0.02 -0.01 -0.04 1.68 1.66 1bg5A1 LYS 191 HE2 0.00 -0.02 -0.07 -0.04 2.99 2.87 1bg5A1 LYS 191 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 1bg5A1 TYR 192 H 0.15 0.37 -0.49 -0.55 8.29 7.77 1bg5A1 TYR 192 HA 0.03 0.02 0.50 -0.75 4.56 4.36 1bg5A1 TYR 192 HB2 0.03 0.09 0.13 -0.04 3.06 3.26 1bg5A1 TYR 192 HB3 0.01 0.13 0.24 -0.04 2.98 3.32 1bg5A1 TYR 192 HD2 0.09 0.01 -0.06 -0.04 7.15 7.15 1bg5A1 TYR 192 HE2 0.28 -0.00 -0.16 -0.04 6.85 6.92 1bg5A1 LEU 193 H -0.05 0.50 0.02 -0.55 8.37 8.29 1bg5A1 LEU 193 HA -1.05 -0.00 0.44 -0.75 4.35 2.99 1bg5A1 LEU 193 HB2 -0.18 0.17 0.14 -0.04 1.64 1.73 1bg5A1 LEU 193 HB3 -0.35 -0.02 -0.01 -0.04 1.64 1.22 1bg5A1 LEU 193 HG -0.95 -0.03 0.03 -0.04 1.64 0.65 1bg5A1 LEU 193 HD13 -0.06 0.02 -0.03 -0.04 0.93 0.82 1bg5A1 LEU 193 HD23 0.01 0.00 0.00 -0.04 0.89 0.86 1bg5A1 LYS 194 H -0.10 0.27 -0.36 -0.55 8.42 7.68 1bg5A1 LYS 194 HA -0.06 0.10 0.63 -0.75 4.32 4.23 1bg5A1 LYS 194 HB2 -0.03 0.01 0.07 -0.04 1.87 1.88 1bg5A1 LYS 194 HB3 -0.04 -0.07 0.12 -0.04 1.79 1.77 1bg5A1 LYS 194 HG2 -0.06 -0.08 -0.03 -0.04 1.46 1.25 1bg5A1 LYS 194 HG3 -0.04 0.40 0.14 -0.04 1.46 1.92 1bg5A1 LYS 194 HD2 -0.01 0.00 -0.09 -0.04 1.69 1.55 1bg5A1 LYS 194 HD3 -0.01 -0.06 -0.01 -0.04 1.68 1.56 1bg5A1 LYS 194 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.90 1bg5A1 LYS 194 HE3 -0.01 0.03 0.00 -0.04 2.99 2.97 1bg5A1 SER 195 H -0.12 0.35 -0.76 -0.55 8.46 7.39 1bg5A1 SER 195 HA -0.01 0.13 0.84 -0.75 4.49 4.70 1bg5A1 SER 195 HB2 0.04 0.26 0.20 -0.04 3.95 4.41 1bg5A1 SER 195 HB3 -0.06 0.34 0.30 -0.04 3.93 4.47 1bg5A1 SER 196 H 0.01 0.15 0.13 -0.55 8.46 8.20 1bg5A1 SER 196 HA 0.01 0.19 0.60 -0.75 4.49 4.53 1bg5A1 SER 196 HB2 0.00 0.00 0.19 -0.04 3.95 4.11 1bg5A1 SER 196 HB3 0.00 -0.01 0.13 -0.04 3.93 4.02 1bg5A1 LYS 197 H -0.01 0.04 -0.73 -0.55 8.42 7.17 1bg5A1 LYS 197 HA 0.05 0.19 0.84 -0.75 4.32 4.65 1bg5A1 LYS 197 HB2 0.23 0.02 -0.11 -0.04 1.87 1.97 1bg5A1 LYS 197 HB3 0.15 0.00 0.04 -0.04 1.79 1.94 1bg5A1 LYS 197 HG2 0.05 -0.16 -0.56 -0.04 1.46 0.75 1bg5A1 LYS 197 HG3 0.12 0.02 -0.09 -0.04 1.46 1.47 1bg5A1 LYS 197 HD2 0.03 -0.02 -0.06 -0.04 1.69 1.60 1bg5A1 LYS 197 HD3 0.06 0.03 -0.05 -0.04 1.68 1.67 1bg5A1 LYS 197 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.87 1bg5A1 LYS 197 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 1bg5A1 TYR 198 H -0.04 0.17 0.01 -0.55 8.29 7.88 1bg5A1 TYR 198 HA -0.36 -0.01 0.46 -0.75 4.56 3.90 1bg5A1 TYR 198 HB2 -0.57 0.18 0.17 -0.04 3.06 2.80 1bg5A1 TYR 198 HB3 -0.17 0.11 0.15 -0.04 2.98 3.03 1bg5A1 TYR 198 HD2 -0.28 0.00 -0.09 -0.04 7.15 6.75 1bg5A1 TYR 198 HE2 0.14 -0.06 -0.06 -0.04 6.85 6.83 1bg5A1 ILE 199 H -0.51 0.13 0.15 -0.55 8.25 7.48 1bg5A1 ILE 199 HA -0.03 0.14 1.03 -0.75 4.18 4.56 1bg5A1 ILE 199 HB -0.05 -0.07 0.11 -0.04 1.89 1.83 1bg5A1 ILE 199 HG12 0.05 -0.00 -0.19 -0.04 1.49 1.30 1bg5A1 ILE 199 HG13 0.02 0.09 -0.26 -0.04 1.21 1.02 1bg5A1 ILE 199 HG23 0.22 0.14 0.01 -0.04 0.93 1.26 1bg5A1 ILE 199 HD13 0.12 -0.01 -0.03 -0.04 0.88 0.92 1bg5A1 ALA 200 H 0.02 0.12 0.11 -0.55 8.40 8.11 1bg5A1 ALA 200 HA -0.06 0.10 0.59 -0.75 4.34 4.22 1bg5A1 ALA 200 HB3 0.21 -0.01 0.15 -0.04 1.41 1.72 1bg5A1 TRP 201 H 0.43 0.07 0.05 -0.55 7.97 7.97 1bg5A1 TRP 201 HA -0.15 -0.03 0.20 -0.75 4.62 3.89 1bg5A1 TRP 201 HB2 -0.08 0.03 0.03 -0.04 3.23 3.17 1bg5A1 TRP 201 HB3 -0.12 -0.21 -0.10 -0.04 3.23 2.76 1bg5A1 TRP 201 HD1 -0.16 -0.07 -0.27 -0.04 7.22 6.67 1bg5A1 TRP 201 HE1 -0.20 0.09 -0.04 -0.04 10.20 10.01 1bg5A1 TRP 201 HE3 -0.15 -0.03 0.01 -0.04 7.59 7.37 1bg5A1 TRP 201 HZ2 -0.03 0.05 -0.00 -0.04 7.44 7.42 1bg5A1 TRP 201 HZ3 -0.87 -0.00 -0.02 -0.04 7.13 6.20 1bg5A1 TRP 201 HH2 -0.09 0.04 -0.00 -0.04 7.19 7.10 1bg5A1 PRO 202 HA -0.48 0.11 0.38 -0.51 4.44 3.95 1bg5A1 PRO 202 HB2 -0.63 -0.09 -0.15 -0.04 2.28 1.36 1bg5A1 PRO 202 HB3 -0.36 0.72 0.13 -0.04 2.02 2.48 1bg5A1 PRO 202 HG2 -1.70 -0.08 -0.05 -0.04 2.03 0.17 1bg5A1 PRO 202 HG3 -0.33 -0.09 0.17 -0.04 2.03 1.73 1bg5A1 PRO 202 HD2 -0.50 0.10 0.21 -0.04 3.68 3.44 1bg5A1 PRO 202 HD3 -0.51 0.04 0.50 -0.04 3.65 3.63 1bg5A1 LEU 203 H -0.88 0.29 0.26 -0.55 8.37 7.49 1bg5A1 LEU 203 HA -0.42 0.08 0.91 -0.75 4.35 4.16 1bg5A1 LEU 203 HB2 -1.05 0.05 0.11 -0.04 1.64 0.71 1bg5A1 LEU 203 HB3 -0.39 -0.03 0.15 -0.04 1.64 1.33 1bg5A1 LEU 203 HG -0.51 -0.04 0.03 -0.04 1.64 1.08 1bg5A1 LEU 203 HD13 -0.23 0.04 0.03 -0.04 0.93 0.73 1bg5A1 LEU 203 HD23 -2.31 -0.01 -0.00 -0.04 0.89 -1.47 1bg5A1 GLN 204 H -0.59 0.12 0.15 -0.55 8.47 7.60 1bg5A1 GLN 204 HA -0.29 0.17 0.80 -0.75 4.36 4.29 1bg5A1 GLN 204 HB2 -0.43 -0.03 -0.12 -0.04 2.15 1.53 1bg5A1 GLN 204 HB3 -0.57 -0.02 0.16 -0.04 2.02 1.55 1bg5A1 GLN 204 HG2 -0.44 -0.03 -0.01 -0.04 2.40 1.87 1bg5A1 GLN 204 HG3 -1.18 0.03 -0.05 -0.04 2.39 1.16 1bg5A1 GLN 204 HE21 -0.20 -0.03 -0.04 -0.04 6.97 6.67 1bg5A1 GLN 204 HE22 -0.18 -0.03 -0.12 -0.04 7.69 7.31 1bg5A1 GLY 205 H -0.17 0.16 -0.02 -0.55 8.43 7.86 1bg5A1 GLY 205 HA2 -0.38 0.01 0.29 -0.51 4.01 3.42 1bg5A1 GLY 205 HA3 0.19 0.06 0.31 -0.51 4.01 4.07 1bg5A1 TRP 206 H -0.04 0.13 0.16 -0.55 7.97 7.67 1bg5A1 TRP 206 HA -0.11 0.34 0.82 -0.75 4.62 4.91 1bg5A1 TRP 206 HB2 -0.20 -0.03 0.10 -0.04 3.23 3.05 1bg5A1 TRP 206 HB3 -0.10 0.02 -0.07 -0.04 3.23 3.04 1bg5A1 TRP 206 HD1 -0.08 -0.01 -0.16 -0.04 7.22 6.93 1bg5A1 TRP 206 HE1 -0.21 -0.03 -0.03 -0.04 10.20 9.89 1bg5A1 TRP 206 HE3 -0.48 0.03 -0.04 -0.04 7.59 7.06 1bg5A1 TRP 206 HZ2 0.19 0.13 -0.03 -0.04 7.44 7.69 1bg5A1 TRP 206 HZ3 -0.62 0.04 -0.18 -0.04 7.13 6.33 1bg5A1 TRP 206 HH2 0.10 0.18 0.03 -0.04 7.19 7.46 1bg5A1 GLN 207 H 0.21 0.18 -0.07 -0.55 8.47 8.23 1bg5A1 GLN 207 HA 0.09 0.02 0.34 -0.75 4.36 4.05 1bg5A1 GLN 207 HB2 0.08 0.05 0.45 -0.04 2.15 2.69 1bg5A1 GLN 207 HB3 0.06 0.03 0.06 -0.04 2.02 2.14 1bg5A1 GLN 207 HG2 0.12 0.06 -0.57 -0.04 2.40 1.96 1bg5A1 GLN 207 HG3 0.05 0.02 -0.08 -0.04 2.39 2.34 1bg5A1 GLN 207 HE21 -0.01 0.05 -0.08 -0.04 6.97 6.89 1bg5A1 GLN 207 HE22 0.01 -0.01 -0.13 -0.04 7.69 7.51 1bg5A1 ALA 208 H 0.10 0.38 0.13 -0.55 8.40 8.46 1bg5A1 ALA 208 HA 0.16 0.08 0.40 -0.75 4.34 4.23 1bg5A1 ALA 208 HB3 -0.03 0.31 0.20 -0.04 1.41 1.85 1bg5A1 THR 209 H -0.13 -0.33 0.33 -0.55 8.28 7.60 1bg5A1 THR 209 HA -0.01 0.14 0.47 -0.75 4.39 4.23 1bg5A1 THR 209 HB -0.39 -0.13 -0.06 -0.04 4.32 3.70 1bg5A1 THR 209 HG23 0.06 -0.02 -0.10 -0.04 1.22 1.13 1bg5A1 PHE 210 H -0.26 0.05 0.30 -0.55 8.34 7.87 1bg5A1 PHE 210 HA -0.10 0.22 0.75 -0.75 4.62 4.74 1bg5A1 PHE 210 HB2 -0.43 0.01 0.03 -0.04 3.15 2.72 1bg5A1 PHE 210 HB3 -0.58 -0.06 0.12 -0.04 3.06 2.50 1bg5A1 PHE 210 HD2 -0.08 0.03 0.00 -0.04 7.28 7.18 1bg5A1 PHE 210 HE2 -0.08 0.08 -0.08 -0.04 7.38 7.27 1bg5A1 PHE 210 HZ -0.14 -0.12 -0.13 -0.04 7.32 6.90 1bg5A1 GLY 211 H -0.25 -0.31 0.25 -0.55 8.43 7.56 1bg5A1 GLY 211 HA2 -0.61 -0.34 0.56 -0.51 4.01 3.10 1bg5A1 GLY 211 HA3 -0.27 0.45 0.37 -0.51 4.01 4.05 1bg5A1 GLY 212 H -0.01 0.49 -0.17 -0.55 8.43 8.20 1bg5A1 GLY 212 HA2 0.12 -0.05 0.37 -0.51 4.01 3.93 1bg5A1 GLY 212 HA3 0.19 0.11 0.27 -0.51 4.01 4.08 1bg5A1 GLY 213 H 0.16 0.24 0.17 -0.55 8.43 8.46 1bg5A1 GLY 213 HA2 0.36 0.02 0.36 -0.51 4.01 4.24 1bg5A1 GLY 213 HA3 0.46 0.04 0.38 -0.51 4.01 4.38 1bg5A1 ASP 214 H 0.10 -0.24 0.11 -0.55 8.40 7.82 1bg5A1 ASP 214 HA 0.08 0.01 0.31 -0.75 4.63 4.27 1bg5A1 ASP 214 HB2 -0.02 0.05 0.12 -0.04 2.71 2.82 1bg5A1 ASP 214 HB3 -0.02 0.05 0.27 -0.04 2.70 2.96 1bg5A1 HIS 215 H -0.01 -0.33 -0.02 -0.55 8.41 7.50 1bg5A1 HIS 215 HA 0.15 0.58 0.36 -0.75 4.63 4.97 1bg5A1 HIS 215 HB2 0.10 0.04 -0.30 -0.04 3.26 3.06 1bg5A1 HIS 215 HB3 0.09 0.07 0.07 -0.04 3.20 3.39 1bg5A1 HIS 215 HD2 0.09 0.09 0.08 -0.04 6.97 7.19 1bg5A1 HIS 215 HE1 0.65 -0.17 -0.01 -0.04 7.75 8.17 1bg5A1 PRO 216 HA 0.11 -0.02 0.34 -0.51 4.44 4.36 1bg5A1 PRO 216 HB2 0.07 0.02 0.16 -0.04 2.28 2.49 1bg5A1 PRO 216 HB3 0.08 0.05 0.16 -0.04 2.02 2.27 1bg5A1 PRO 216 HG2 0.09 0.07 0.10 -0.04 2.03 2.25 1bg5A1 PRO 216 HG3 0.10 0.14 0.16 -0.04 2.03 2.39 1bg5A1 PRO 216 HD2 0.33 0.14 0.24 -0.04 3.68 4.34 1bg5A1 PRO 216 HD3 0.16 -0.30 0.25 -0.04 3.65 3.73 1bg5A1 PRO 217 HA -0.03 0.14 0.73 -0.51 4.44 4.77 1bg5A1 PRO 217 HB2 -0.24 -0.13 0.03 -0.04 2.28 1.89 1bg5A1 PRO 217 HB3 -0.11 0.10 -0.04 -0.04 2.02 1.93 1bg5A1 PRO 217 HG2 -0.37 -0.02 -0.11 -0.04 2.03 1.49 1bg5A1 PRO 217 HG3 -0.10 -0.12 -0.24 -0.04 2.03 1.53 1bg5A1 PRO 217 HD2 0.06 0.04 -0.01 -0.04 3.68 3.73 1bg5A1 PRO 217 HD3 0.13 -0.10 -0.81 -0.04 3.65 2.83 1bg5A1 LYS 218 H -0.13 0.08 -0.04 -0.55 8.42 7.78 1bg5A1 LYS 218 HA -0.11 0.05 0.33 -0.75 4.32 3.84 1bg5A1 LYS 218 HB2 -0.03 0.30 0.18 -0.04 1.87 2.29 1bg5A1 LYS 218 HB3 -0.03 -0.17 -0.03 -0.04 1.79 1.52 1bg5A1 LYS 218 HG2 0.01 -0.04 -0.06 -0.04 1.46 1.34 1bg5A1 LYS 218 HG3 -0.03 0.13 -0.30 -0.04 1.46 1.23 1bg5A1 LYS 218 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 1bg5A1 LYS 218 HD3 -0.01 0.03 0.07 -0.04 1.68 1.74 1bg5A1 LYS 218 HE2 0.09 -0.02 -0.00 -0.04 2.99 3.02 1bg5A1 LYS 218 HE3 0.12 -0.04 0.01 -0.04 2.99 3.04 1bg5A1 SER 219 H -0.05 0.15 0.06 -0.55 8.46 8.07 1bg5A1 SER 219 HA -0.04 0.01 0.41 -0.75 4.49 4.11 1bg5A1 SER 219 HB2 -0.10 -0.04 -0.22 -0.04 3.95 3.55 1bg5A1 SER 219 HB3 -0.06 0.00 0.10 -0.04 3.93 3.93 1bg5A1 ASP 220 H -0.08 0.08 0.32 -0.55 8.40 8.17 1bg5A1 ASP 220 HA -0.04 -0.06 0.34 -0.75 4.63 4.12 1bg5A1 ASP 220 HB2 -0.08 -0.03 0.20 -0.04 2.71 2.76 1bg5A1 ASP 220 HB3 -0.06 0.18 0.04 -0.04 2.70 2.82 1bg5A1 LEU 221 H -0.03 -0.00 0.15 -0.55 8.37 7.95 1bg5A1 LEU 221 HA -0.01 -0.00 0.40 -0.75 4.35 3.98 1bg5A1 LEU 221 HB2 -0.01 -0.06 0.13 -0.04 1.64 1.66 1bg5A1 LEU 221 HB3 -0.02 -0.05 0.11 -0.04 1.64 1.65 1bg5A1 LEU 221 HG -0.01 0.38 -0.16 -0.04 1.64 1.81 1bg5A1 LEU 221 HD13 -0.01 -0.04 0.01 -0.04 0.93 0.85 1bg5A1 LEU 221 HD23 -0.01 -0.03 -0.04 -0.04 0.89 0.77 1bg5A1 VAL 222 H -0.01 0.02 0.10 -0.55 8.24 7.81 1bg5A1 VAL 222 HA -0.01 0.18 0.65 -0.75 4.13 4.19 1bg5A1 VAL 222 HB 0.02 0.01 0.09 -0.04 2.12 2.19 1bg5A1 VAL 222 HG13 0.01 0.03 -0.06 -0.04 0.97 0.91 1bg5A1 VAL 222 HG23 0.01 -0.03 -0.14 -0.04 0.95 0.75 1bg5A1 PRO 223 HA 0.00 0.03 0.37 -0.51 4.44 4.34 1bg5A1 PRO 223 HB2 -0.00 -0.10 0.20 -0.04 2.28 2.34 1bg5A1 PRO 223 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 1bg5A1 PRO 223 HG2 0.02 0.07 0.10 -0.04 2.03 2.18 1bg5A1 PRO 223 HG3 0.02 0.02 0.09 -0.04 2.03 2.12 1bg5A1 PRO 223 HD2 0.02 0.13 0.17 -0.04 3.68 3.96 1bg5A1 PRO 223 HD3 0.01 0.14 0.16 -0.04 3.65 3.92 1bg5A1 ARG 224 H -0.01 0.15 0.03 -0.55 8.46 8.08 1bg5A1 ARG 224 HA -0.01 0.15 0.98 -0.75 4.34 4.71 1bg5A1 ARG 224 HB2 -0.02 0.00 0.09 -0.04 1.90 1.93 1bg5A1 ARG 224 HB3 -0.02 0.10 -0.12 -0.04 1.80 1.73 1bg5A1 ARG 224 HG2 -0.01 -0.01 -0.12 -0.04 1.67 1.49 1bg5A1 ARG 224 HG3 -0.01 0.02 -0.05 -0.04 1.67 1.59 1bg5A1 ARG 224 HD2 0.00 -0.08 -0.06 -0.04 3.22 3.04 1bg5A1 ARG 224 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.13 1bg5A1 GLY 225 H 0.00 0.10 0.07 -0.55 8.43 8.05 1bg5A1 GLY 225 HA2 0.02 0.18 0.67 -0.51 4.01 4.37 1bg5A1 GLY 225 HA3 0.03 -0.05 0.38 -0.51 4.01 3.86 1bg5A1 SER 226 H 0.12 0.11 0.04 -0.55 8.46 8.18 1bg5A1 SER 226 HA 0.20 0.00 0.27 -0.75 4.49 4.20 1bg5A1 SER 226 HB2 0.03 0.55 0.41 -0.04 3.95 4.90 1bg5A1 SER 226 HB3 0.05 0.06 -0.08 -0.04 3.93 3.92 1bg5A1 SER 227 H 0.05 0.29 -0.49 -0.55 8.46 7.76 1bg5A1 SER 227 HA -0.15 0.10 0.27 -0.75 4.49 3.95 1bg5A1 SER 227 HB2 0.05 0.02 -0.04 -0.04 3.95 3.94 1bg5A1 SER 227 HB3 -0.66 -0.22 0.09 -0.04 3.93 3.10 1bg5A1 TYR 228 H -0.57 0.02 0.21 -0.55 8.29 7.40 1bg5A1 TYR 228 HA -0.13 0.18 0.81 -0.75 4.56 4.67 1bg5A1 TYR 228 HB2 -0.34 -0.04 0.13 -0.04 3.06 2.76 1bg5A1 TYR 228 HB3 -0.18 0.03 0.01 -0.04 2.98 2.80 1bg5A1 TYR 228 HD2 -0.10 0.02 0.04 -0.04 7.15 7.07 1bg5A1 TYR 228 HE2 -0.05 0.01 -0.00 -0.04 6.85 6.77 1bg5A1 TYR 229 H -0.95 -0.02 0.08 -0.55 8.29 6.85 1bg5A1 TYR 229 HA 0.05 -0.02 0.31 -0.75 4.56 4.14 1bg5A1 TYR 229 HB2 0.02 0.10 -0.02 -0.04 3.06 3.13 1bg5A1 TYR 229 HB3 0.02 -0.02 0.09 -0.04 2.98 3.03 1bg5A1 TYR 229 HD2 0.02 -0.00 -0.17 -0.04 7.15 6.96 1bg5A1 TYR 229 HE2 0.01 -0.00 -0.06 -0.04 6.85 6.75 1bg5A1 GLN 230 H 0.09 0.07 -1.22 -0.55 8.47 6.85 1bg5A1 GLN 230 HA 0.05 0.00 0.31 -0.75 4.36 3.97 1bg5A1 GLN 230 HB2 0.08 0.40 0.14 -0.04 2.15 2.73 1bg5A1 GLN 230 HB3 0.06 -0.07 0.03 -0.04 2.02 2.00 1bg5A1 GLN 230 HG2 0.03 -0.00 0.02 -0.04 2.40 2.41 1bg5A1 GLN 230 HG3 0.04 -0.02 0.06 -0.04 2.39 2.42 1bg5A1 GLN 230 HE21 0.02 -0.06 -0.14 -0.04 6.97 6.75 1bg5A1 GLN 230 HE22 0.03 0.01 -0.06 -0.04 7.69 7.62 1bg5A1 GLU 231 H 0.05 0.19 0.12 -0.55 8.60 8.41 1bg5A1 GLU 231 HA 0.04 0.12 0.62 -0.75 4.29 4.32 1bg5A1 GLU 231 HB2 0.10 0.07 0.17 -0.04 2.09 2.39 1bg5A1 GLU 231 HB3 0.06 -0.05 0.23 -0.04 1.99 2.18 1bg5A1 GLU 231 HG2 0.03 -0.00 -0.15 -0.04 2.34 2.18 1bg5A1 GLU 231 HG3 0.03 0.04 0.04 -0.04 2.34 2.40 1bg5A1 ALA 232 H 0.02 0.53 0.34 -0.55 8.40 8.75 1bg5A1 ALA 232 HA 0.01 0.00 0.32 -0.75 4.34 3.92 1bg5A1 ALA 232 HB3 0.01 0.04 0.06 -0.04 1.41 1.48 1bg5A1 LYS 233 H 0.01 0.07 0.11 -0.55 8.42 8.06 1bg5A1 LYS 233 HA 0.00 0.05 0.32 -0.75 4.32 3.94 1bg5A1 LYS 233 HB2 0.01 -0.01 -0.05 -0.04 1.87 1.78 1bg5A1 LYS 233 HB3 0.01 0.15 -0.16 -0.04 1.79 1.75 1bg5A1 LYS 233 HG2 0.01 0.04 0.01 -0.04 1.46 1.48 1bg5A1 LYS 233 HG3 0.00 -0.22 0.15 -0.04 1.46 1.35 1bg5A1 LYS 233 HD2 0.00 0.05 0.03 -0.04 1.69 1.73 1bg5A1 LYS 233 HD3 0.00 0.03 0.07 -0.04 1.68 1.75 1bg5A1 LYS 233 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 1bg5A1 LYS 233 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 1bg5A1 SER 234 H 0.00 0.10 0.07 -0.55 8.46 8.09 1bg5A1 SER 234 HA -0.00 0.02 0.35 -0.75 4.49 4.11 1bg5A1 SER 234 HB2 0.00 0.23 -0.24 -0.04 3.95 3.90 1bg5A1 SER 234 HB3 -0.01 0.00 -0.04 -0.04 3.93 3.85 1bg5A1 SER 235 H -0.00 1.07 0.03 -0.55 8.46 9.01 1bg5A1 SER 235 HA -0.01 0.05 0.53 -0.75 4.49 4.31 1bg5A1 SER 235 HB2 -0.01 0.06 0.08 -0.04 3.95 4.05 1bg5A1 SER 235 HB3 -0.00 -0.01 0.07 -0.04 3.93 3.95 1bg5A1 LYS 236 H -0.01 0.26 -0.01 -0.55 8.42 8.10 1bg5A1 LYS 236 HA 0.00 0.09 0.66 -0.75 4.32 4.32 1bg5A1 LYS 236 HB2 -0.00 0.01 -0.23 -0.04 1.87 1.61 1bg5A1 LYS 236 HB3 0.00 0.09 0.15 -0.04 1.79 1.99 1bg5A1 LYS 236 HG2 0.00 0.02 0.04 -0.04 1.46 1.48 1bg5A1 LYS 236 HG3 0.00 -0.03 0.04 -0.04 1.46 1.43 1bg5A1 LYS 236 HD2 0.00 -0.01 -0.09 -0.04 1.69 1.55 1bg5A1 LYS 236 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 1bg5A1 LYS 236 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 1bg5A1 LYS 236 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1bg5A1 ILE 237 H -0.00 0.08 -0.11 -0.55 8.25 7.66 1bg5A1 ILE 237 HA 0.00 -0.11 0.38 -0.75 4.18 3.70 1bg5A1 ILE 237 HB 0.00 0.14 0.06 -0.04 1.89 2.06 1bg5A1 ILE 237 HG12 0.00 0.00 -0.06 -0.04 1.49 1.40 1bg5A1 ILE 237 HG13 0.00 -0.20 -0.31 -0.04 1.21 0.67 1bg5A1 ILE 237 HG23 0.01 -0.02 -0.05 -0.04 0.93 0.83 1bg5A1 ILE 237 HD13 0.00 0.03 -0.12 -0.04 0.88 0.75 1bg5A1 MET 238 H -0.00 0.00 0.09 -0.55 8.47 8.01 1bg5A1 MET 238 HA 0.00 0.30 0.63 -0.75 4.52 4.70 1bg5A1 MET 238 HB2 -0.02 -0.14 0.12 -0.04 2.15 2.07 1bg5A1 MET 238 HB3 0.00 -0.06 -0.00 -0.04 2.03 1.92 1bg5A1 MET 238 HG2 -0.00 0.23 0.20 -0.04 2.63 3.01 1bg5A1 MET 238 HG3 -0.02 -0.14 0.02 -0.04 2.56 2.39 1bg5A1 MET 238 HE3 -0.03 -0.07 0.01 -0.04 2.10 1.96 1bg5A1 GLU 239 H 0.01 0.01 0.03 -0.55 8.60 8.11 1bg5A1 GLU 239 HA 0.02 -0.02 0.27 -0.75 4.29 3.80 1bg5A1 GLU 239 HB2 0.01 -0.02 -0.26 -0.04 2.09 1.78 1bg5A1 GLU 239 HB3 0.02 0.28 0.17 -0.04 1.99 2.42 1bg5A1 GLU 239 HG2 0.02 0.02 0.07 -0.04 2.34 2.40 1bg5A1 GLU 239 HG3 0.02 -0.04 0.17 -0.04 2.34 2.45 1bg5A1 SER 240 H 0.03 0.06 -0.65 -0.55 8.46 7.36 1bg5A1 SER 240 HA 0.08 0.09 0.49 -0.75 4.49 4.40 1bg5A1 SER 240 HB2 0.04 0.22 -0.32 -0.04 3.95 3.85 1bg5A1 SER 240 HB3 0.06 -0.31 -0.15 -0.04 3.93 3.49 1bg5A1 PHE 241 H 0.23 0.22 0.07 -0.55 8.34 8.30 1bg5A1 PHE 241 HA 0.01 0.06 0.37 -0.75 4.62 4.30 1bg5A1 PHE 241 HB2 0.01 -0.02 0.12 -0.04 3.15 3.22 1bg5A1 PHE 241 HB3 0.02 0.03 -0.03 -0.04 3.06 3.04 1bg5A1 PHE 241 HD2 0.01 -0.02 0.02 -0.04 7.28 7.25 1bg5A1 PHE 241 HE2 0.00 -0.01 0.02 -0.04 7.38 7.35 1bg5A1 PHE 241 HZ -0.00 -0.01 0.02 -0.04 7.32 7.28 1bg5A1 LYS 242 H 0.12 -0.24 -1.10 -0.55 8.42 6.64 1bg5A1 LYS 242 HA 0.08 0.16 0.63 -0.75 4.32 4.43 1bg5A1 LYS 242 HB2 0.09 -0.01 0.06 -0.04 1.87 1.96 1bg5A1 LYS 242 HB3 0.07 -0.11 0.15 -0.04 1.79 1.86 1bg5A1 LYS 242 HG2 0.11 0.03 -0.02 -0.04 1.46 1.53 1bg5A1 LYS 242 HG3 0.14 -0.01 -0.16 -0.04 1.46 1.39 1bg5A1 LYS 242 HD2 0.09 -0.01 0.01 -0.04 1.69 1.74 1bg5A1 LYS 242 HD3 0.11 0.03 -0.02 -0.04 1.68 1.77 1bg5A1 LYS 242 HE2 0.08 0.05 -0.02 -0.04 2.99 3.06 1bg5A1 LYS 242 HE3 0.09 -0.10 -0.02 -0.04 2.99 2.93 1bg5A1 ASN 243 H 0.05 0.05 0.03 -0.55 8.53 8.12 1bg5A1 ASN 243 HA 0.03 -0.04 0.34 -0.75 4.76 4.33 1bg5A1 ASN 243 HB2 0.03 -0.14 -0.16 -0.04 2.88 2.57 1bg5A1 ASN 243 HB3 0.01 0.05 0.27 -0.04 2.79 3.08 1bg5A1 ASN 243 HD21 0.02 -0.04 0.02 -0.04 7.03 6.99 1bg5A1 ASN 243 HD22 0.02 0.01 0.00 -0.04 7.74 7.73 1bg5A1 MET 244 H 0.03 -0.05 -0.11 -0.55 8.47 7.79 1bg5A1 MET 244 HA 0.00 0.23 0.60 -0.75 4.52 4.60 1bg5A1 MET 244 HB2 0.03 -0.02 0.15 -0.04 2.15 2.26 1bg5A1 MET 244 HB3 0.01 -0.05 0.16 -0.04 2.03 2.11 1bg5A1 MET 244 HG2 0.04 -0.09 -0.12 -0.04 2.63 2.42 1bg5A1 MET 244 HG3 0.03 -0.02 -0.00 -0.04 2.56 2.53 1bg5A1 MET 244 HE3 0.03 0.03 0.05 -0.04 2.10 2.16 1bg5A1 VAL 245 H 0.02 0.03 0.09 -0.55 8.24 7.83 1bg5A1 VAL 245 HA 0.01 -0.05 0.25 -0.75 4.13 3.59 1bg5A1 VAL 245 HB 0.02 -0.11 -0.37 -0.04 2.12 1.62 1bg5A1 VAL 245 HG13 0.01 0.18 0.14 -0.04 0.97 1.26 1bg5A1 VAL 245 HG23 0.01 -0.01 0.08 -0.04 0.95 0.99 1bg5A1 PRO 246 HA 0.00 0.16 0.37 -0.51 4.44 4.47 1bg5A1 PRO 246 HB2 0.00 -0.37 0.17 -0.04 2.28 2.03 1bg5A1 PRO 246 HB3 -0.00 0.08 0.05 -0.04 2.02 2.11 1bg5A1 PRO 246 HG2 -0.00 -0.01 0.02 -0.04 2.03 2.00 1bg5A1 PRO 246 HG3 -0.00 0.17 -0.05 -0.04 2.03 2.11 1bg5A1 PRO 246 HD2 0.01 0.03 0.05 -0.04 3.68 3.73 1bg5A1 PRO 246 HD3 0.01 -0.08 -0.17 -0.04 3.65 3.35 1bg5A1 GLN 247 H 0.00 0.02 0.02 -0.55 8.47 7.96 1bg5A1 GLN 247 HA 0.00 -0.05 0.37 -0.75 4.36 3.93 1bg5A1 GLN 247 HB2 0.00 0.06 -0.35 -0.04 2.15 1.82 1bg5A1 GLN 247 HB3 0.00 0.07 0.29 -0.04 2.02 2.34 1bg5A1 GLN 247 HG2 0.00 -0.05 0.02 -0.04 2.40 2.34 1bg5A1 GLN 247 HG3 0.00 -0.01 -0.04 -0.04 2.39 2.30 1bg5A1 GLN 247 HE21 -0.00 -0.05 -0.10 -0.04 6.97 6.78 1bg5A1 GLN 247 HE22 -0.00 0.01 -0.05 -0.04 7.69 7.61 1bg5A1 GLN 248 H -0.00 0.27 0.21 -0.55 8.47 8.41 1bg5A1 GLN 248 HA 0.00 0.15 0.67 -0.75 4.36 4.42 1bg5A1 GLN 248 HB2 0.00 0.04 -0.06 -0.04 2.15 2.09 1bg5A1 GLN 248 HB3 0.00 -0.00 0.07 -0.04 2.02 2.05 1bg5A1 GLN 248 HG2 0.00 0.03 -0.12 -0.04 2.40 2.27 1bg5A1 GLN 248 HG3 0.00 0.00 -0.89 -0.04 2.39 1.46 1bg5A1 GLN 248 HE21 -0.00 0.06 -0.01 -0.04 6.97 6.97 1bg5A1 GLN 248 HE22 0.00 -0.26 -0.05 -0.04 7.69 7.34 1bg5A1 ALA 249 H -0.00 0.11 0.04 -0.55 8.40 8.01 1bg5A1 ALA 249 HA -0.00 0.26 1.08 -0.75 4.34 4.92 1bg5A1 ALA 249 HB3 -0.00 0.04 0.05 -0.04 1.41 1.46 1bg5A1 LEU 250 H -0.00 0.16 0.07 -0.55 8.37 8.05 1bg5A1 LEU 250 HA -0.00 0.02 0.40 -0.75 4.35 4.01 1bg5A1 LEU 250 HB2 -0.00 -0.09 -0.11 -0.04 1.64 1.40 1bg5A1 LEU 250 HB3 -0.00 0.24 0.63 -0.04 1.64 2.47 1bg5A1 LEU 250 HG 0.00 -0.05 -0.01 -0.04 1.64 1.54 1bg5A1 LEU 250 HD13 -0.00 0.03 -0.32 -0.04 0.93 0.60 1bg5A1 LEU 250 HD23 -0.00 -0.00 0.04 -0.04 0.89 0.88 1bg5A1 VAL 251 H -0.00 0.34 -0.47 -0.55 8.24 7.55 1bg5A1 VAL 251 HA -0.00 -0.03 0.34 -0.75 4.13 3.68 1bg5A1 VAL 251 HB -0.00 0.05 -0.12 -0.04 2.12 2.01 1bg5A1 VAL 251 HG13 -0.00 -0.02 0.03 -0.04 0.97 0.94 1bg5A1 VAL 251 HG23 -0.00 -0.00 -0.29 -0.04 0.95 0.62 1bg5A1 ASN 252 H -0.01 -0.00 0.10 -0.55 8.53 8.08 1bg5A1 ASN 252 HA -0.00 -0.05 0.35 -0.75 4.76 4.30 1bg5A1 ASN 252 HB2 -0.00 0.32 0.05 -0.04 2.88 3.21 1bg5A1 ASN 252 HB3 -0.00 -0.11 0.15 -0.04 2.79 2.79 1bg5A1 ASN 252 HD21 -0.00 -0.01 -0.02 -0.04 7.03 6.96 1bg5A1 ASN 252 HD22 -0.00 -0.02 0.02 -0.04 7.74 7.70 1bg5A1 SER 253 H -0.00 0.03 0.08 -0.55 8.46 8.02 1bg5A1 SER 253 HA -0.00 0.22 0.75 -0.75 4.49 4.71 1bg5A1 SER 253 HB2 -0.00 -0.00 0.01 -0.04 3.95 3.91 1bg5A1 SER 253 HB3 -0.00 0.02 0.10 -0.04 3.93 4.01 1bg5A1 SER 254 H -0.00 0.18 0.05 -0.55 8.46 8.14 1bg5A1 SER 254 HA -0.00 0.29 0.73 -0.75 4.49 4.76 1bg5A1 SER 254 HB2 -0.00 0.00 -0.07 -0.04 3.95 3.84 1bg5A1 SER 254 HB3 -0.00 -0.00 0.07 -0.04 3.93 3.95