============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. TYR 13 0.840 -22.770 -86.708 29.817 -99.200 -91.000 HIS 45 0.900 -17.086 -78.319 23.675 -99.200 -91.000 TYR 47 0.840 -24.236 -86.917 24.916 -99.200 -91.000 TRP 49 1.040 -26.440 -78.117 30.191 -99.200 -91.000 TRP6 49 1.020 -27.531 -77.112 28.325 -99.200 -91.000 TRP 52 1.040 -20.063 -71.657 23.706 -99.200 -91.000 TRP6 52 1.020 -21.232 -73.166 22.313 -99.200 -91.000 HIS 65 0.900 -21.860 -78.432 13.455 -99.200 -91.000 TYR 86 0.840 -24.011 -86.296 -2.162 -99.200 -91.000 HIS 92 0.900 -19.784 -70.836 11.591 -99.200 -91.000 TYR 99 0.840 -14.955 -52.593 8.931 -99.200 -91.000 HIS 103 0.900 -13.559 -54.316 5.067 -99.200 -91.000 TYR 106 0.840 -19.198 -63.427 3.116 -99.200 -91.000 HIS 107 0.900 -12.089 -65.617 7.879 -99.200 -91.000 PHE 115 1.000 -28.637 -76.355 9.726 -99.200 -91.000 PHE 123 1.000 -25.518 -85.089 15.446 -99.200 -91.000 HIS 125 0.900 -34.613 -91.320 10.799 -99.200 -91.000 TYR 126 0.840 -36.770 -87.618 5.742 -99.200 -91.000 TRP 135 1.040 -20.079 -77.419 -1.618 -99.200 -91.000 TRP6 135 1.020 -19.120 -75.585 -2.736 -99.200 -91.000 TYR 145 0.840 -14.431 -90.500 1.936 -99.200 -91.000 TYR 191 0.840 9.591 -85.203 3.917 -99.200 -91.000 PHE 201 1.000 -7.908 -94.373 18.964 -99.200 -91.000 TYR 213 0.840 10.448 -87.619 11.097 -99.200 -91.000 PHE 218 1.000 1.285 -84.833 28.283 -99.200 -91.000 PHE 225 1.000 10.293 -86.222 17.382 -99.200 -91.000 PHE 238 1.000 2.737 -74.001 16.776 -99.200 -91.000 PHE 241 1.000 -5.101 -78.505 13.032 -99.200 -91.000 PHE 267 1.000 -4.242 -71.749 22.982 -99.200 -91.000 PHE 275 1.000 2.637 -61.807 22.672 -99.200 -91.000 PHE 281 1.000 14.184 -59.826 20.505 -99.200 -91.000 HIS 287 0.900 -1.815 -65.883 8.449 -99.200 -91.000 HIS 293 0.900 -10.932 -67.671 4.286 -99.200 -91.000 TRP 295 1.040 -20.226 -69.769 -0.770 -99.200 -91.000 TRP6 295 1.020 -21.284 -71.372 0.606 -99.200 -91.000 TRP 298 1.040 -18.052 -74.756 2.356 -99.200 -91.000 TRP6 298 1.020 -19.158 -76.797 2.963 -99.200 -91.000 TYR 299 0.840 -16.214 -73.043 -5.815 -99.200 -91.000 HIS 318 0.900 -15.241 -95.538 17.015 -99.200 -91.000 TYR 320 0.840 -21.578 -95.680 16.362 -99.200 -91.000 PHE 323 1.000 -29.912 -90.139 13.771 -99.200 -91.000 PHE 326 1.000 -28.797 -90.880 21.894 -99.200 -91.000 PHE 330 1.000 -23.104 -87.141 21.078 -99.200 -91.000 PHE 343 1.000 -24.827 -90.842 15.268 -99.200 -91.000 PHE 344 1.000 -22.725 -93.976 6.956 -99.200 -91.000 HIS 346 0.900 -33.383 -91.735 5.966 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gfbB1 GLU 3 HA -0.01 -0.09 0.24 -0.75 4.29 3.68 3gfbB1 GLU 3 HB2 -0.03 -0.00 0.05 -0.04 2.09 2.07 3gfbB1 GLU 3 HB3 -0.05 0.01 -0.01 -0.04 1.99 1.90 3gfbB1 GLU 3 HG2 -0.03 -0.02 0.03 -0.04 2.34 2.29 3gfbB1 GLU 3 HG3 -0.02 -0.00 0.03 -0.04 2.34 2.31 3gfbB1 LYS 4 H 0.02 0.09 0.14 -0.55 8.42 8.12 3gfbB1 LYS 4 HA 0.05 0.28 0.89 -0.75 4.32 4.78 3gfbB1 LYS 4 HB2 0.04 -0.07 0.03 -0.04 1.87 1.83 3gfbB1 LYS 4 HB3 0.05 0.02 0.02 -0.04 1.79 1.84 3gfbB1 LYS 4 HG2 0.02 -0.03 -0.16 -0.04 1.46 1.25 3gfbB1 LYS 4 HG3 0.02 -0.03 -0.07 -0.04 1.46 1.34 3gfbB1 LYS 4 HD2 0.03 -0.01 -0.23 -0.04 1.69 1.44 3gfbB1 LYS 4 HD3 0.03 0.11 -0.29 -0.04 1.68 1.48 3gfbB1 LYS 4 HE2 0.01 0.06 -0.14 -0.04 2.99 2.88 3gfbB1 LYS 4 HE3 0.01 -0.04 -0.10 -0.04 2.99 2.82 3gfbB1 MET 5 H 0.10 0.81 0.41 -0.55 8.47 9.24 3gfbB1 MET 5 HA 0.22 0.05 0.47 -0.75 4.52 4.50 3gfbB1 MET 5 HB2 0.45 -0.15 0.22 -0.04 2.15 2.63 3gfbB1 MET 5 HB3 0.41 0.10 0.02 -0.04 2.03 2.51 3gfbB1 MET 5 HG2 0.16 0.06 -0.35 -0.04 2.63 2.46 3gfbB1 MET 5 HG3 0.14 -0.00 -0.39 -0.04 2.56 2.27 3gfbB1 MET 5 HE3 0.08 0.06 -0.11 -0.04 2.10 2.09 3gfbB1 GLN 6 H 0.54 0.09 0.19 -0.55 8.47 8.74 3gfbB1 GLN 6 HA 0.06 0.41 0.99 -0.75 4.36 5.06 3gfbB1 GLN 6 HB2 0.23 -0.07 0.08 -0.04 2.15 2.35 3gfbB1 GLN 6 HB3 0.08 0.01 0.00 -0.04 2.02 2.07 3gfbB1 GLN 6 HG2 0.13 0.08 -0.11 -0.04 2.40 2.45 3gfbB1 GLN 6 HG3 0.28 -0.03 -0.01 -0.04 2.39 2.59 3gfbB1 GLN 6 HE21 0.10 -0.02 -0.07 -0.04 6.97 6.94 3gfbB1 GLN 6 HE22 0.09 0.05 -0.13 -0.04 7.69 7.65 3gfbB1 ALA 7 H -0.12 0.54 0.34 -0.55 8.40 8.61 3gfbB1 ALA 7 HA -0.41 0.25 0.94 -0.75 4.34 4.36 3gfbB1 ALA 7 HB3 -0.12 0.02 -0.07 -0.04 1.41 1.19 3gfbB1 ILE 8 H -0.57 0.74 0.28 -0.55 8.25 8.15 3gfbB1 ILE 8 HA -0.57 0.07 0.75 -0.75 4.18 3.68 3gfbB1 ILE 8 HB -0.24 -0.02 0.20 -0.04 1.89 1.78 3gfbB1 ILE 8 HG12 -0.99 0.00 -0.03 -0.04 1.49 0.42 3gfbB1 ILE 8 HG13 -1.28 -0.01 -0.06 -0.04 1.21 -0.18 3gfbB1 ILE 8 HG23 -0.31 -0.01 -0.19 -0.04 0.93 0.39 3gfbB1 ILE 8 HD13 -0.84 -0.01 -0.03 -0.04 0.88 -0.04 3gfbB1 MET 9 H -0.26 0.54 0.21 -0.55 8.47 8.41 3gfbB1 MET 9 HA -0.10 0.19 0.80 -0.75 4.52 4.65 3gfbB1 MET 9 HB2 -0.13 -0.02 -0.26 -0.04 2.15 1.70 3gfbB1 MET 9 HB3 -0.11 0.05 0.04 -0.04 2.03 1.96 3gfbB1 MET 9 HG2 -0.08 0.00 -0.33 -0.04 2.63 2.18 3gfbB1 MET 9 HG3 -0.08 0.06 -0.31 -0.04 2.56 2.20 3gfbB1 MET 9 HE3 -0.05 -0.01 -0.24 -0.04 2.10 1.76 3gfbB1 LYS 10 H -0.06 0.79 0.30 -0.55 8.42 8.89 3gfbB1 LYS 10 HA -0.12 0.16 0.74 -0.75 4.32 4.35 3gfbB1 LYS 10 HB2 -0.01 -0.03 0.10 -0.04 1.87 1.89 3gfbB1 LYS 10 HB3 -0.04 -0.12 0.19 -0.04 1.79 1.78 3gfbB1 LYS 10 HG2 0.07 -0.02 -0.07 -0.04 1.46 1.40 3gfbB1 LYS 10 HG3 -0.23 0.06 -0.12 -0.04 1.46 1.12 3gfbB1 LYS 10 HD2 -0.09 -0.09 0.11 -0.04 1.69 1.58 3gfbB1 LYS 10 HD3 0.09 -0.05 -0.06 -0.04 1.68 1.62 3gfbB1 LYS 10 HE2 -0.75 -0.10 0.07 -0.04 2.99 2.17 3gfbB1 LYS 10 HE3 -0.40 -0.03 0.17 -0.04 2.99 2.68 3gfbB1 THR 11 H -0.14 0.16 0.15 -0.55 8.28 7.90 3gfbB1 THR 11 HA -0.09 0.10 0.67 -0.75 4.39 4.31 3gfbB1 THR 11 HB -0.08 0.04 -0.02 -0.04 4.32 4.21 3gfbB1 THR 11 HG23 -0.07 -0.01 -0.08 -0.04 1.22 1.03 3gfbB1 LYS 12 H -0.25 0.18 0.10 -0.55 8.42 7.89 3gfbB1 LYS 12 HA -0.20 0.25 0.76 -0.75 4.32 4.38 3gfbB1 LYS 12 HB2 -0.18 -0.10 -0.10 -0.04 1.87 1.46 3gfbB1 LYS 12 HB3 -0.21 0.07 -0.18 -0.04 1.79 1.43 3gfbB1 LYS 12 HG2 -0.11 0.05 -0.02 -0.04 1.46 1.35 3gfbB1 LYS 12 HG3 -0.10 0.04 -0.24 -0.04 1.46 1.11 3gfbB1 LYS 12 HD2 -0.08 -0.06 -0.11 -0.04 1.69 1.40 3gfbB1 LYS 12 HD3 -0.09 0.02 -0.09 -0.04 1.68 1.48 3gfbB1 LYS 12 HE2 -0.05 0.02 -0.04 -0.04 2.99 2.88 3gfbB1 LYS 12 HE3 -0.05 0.01 -0.06 -0.04 2.99 2.85 3gfbB1 PRO 13 HA -1.95 0.15 0.58 -0.51 4.44 2.71 3gfbB1 PRO 13 HB2 -0.09 -0.04 0.29 -0.04 2.28 2.40 3gfbB1 PRO 13 HB3 0.19 0.08 0.15 -0.04 2.02 2.40 3gfbB1 PRO 13 HG2 -0.03 -0.00 0.10 -0.04 2.03 2.06 3gfbB1 PRO 13 HG3 -0.06 0.12 0.07 -0.04 2.03 2.12 3gfbB1 PRO 13 HD2 -0.17 0.05 0.12 -0.04 3.68 3.64 3gfbB1 PRO 13 HD3 -0.17 0.15 0.17 -0.04 3.65 3.76 3gfbB1 ALA 14 H -0.96 0.58 0.16 -0.55 8.40 7.64 3gfbB1 ALA 14 HA -0.25 0.04 0.42 -0.75 4.34 3.80 3gfbB1 ALA 14 HB3 -0.15 -0.03 -0.01 -0.04 1.41 1.18 3gfbB1 TYR 15 H 0.11 -0.02 0.14 -0.55 8.29 7.98 3gfbB1 TYR 15 HA -0.07 0.26 0.55 -0.75 4.56 4.54 3gfbB1 TYR 15 HB2 -0.02 0.00 0.21 -0.04 3.06 3.21 3gfbB1 TYR 15 HB3 -0.10 -0.08 0.04 -0.04 2.98 2.79 3gfbB1 TYR 15 HD2 -0.05 0.07 0.04 -0.04 7.15 7.17 3gfbB1 TYR 15 HE2 0.09 -0.04 0.03 -0.04 6.85 6.88 3gfbB1 GLY 16 H -1.53 0.14 0.15 -0.55 8.43 6.64 3gfbB1 GLY 16 HA2 -1.84 -0.13 0.32 -0.51 4.01 1.85 3gfbB1 GLY 16 HA3 -0.41 -0.01 0.30 -0.51 4.01 3.38 3gfbB1 ALA 17 H 0.04 0.28 0.25 -0.55 8.40 8.43 3gfbB1 ALA 17 HA -0.09 0.13 0.79 -0.75 4.34 4.41 3gfbB1 ALA 17 HB3 0.08 0.00 -0.20 -0.04 1.41 1.25 3gfbB1 GLU 18 H -0.08 0.53 0.34 -0.55 8.60 8.84 3gfbB1 GLU 18 HA 0.17 0.15 1.00 -0.75 4.29 4.85 3gfbB1 GLU 18 HB2 -0.04 -0.02 0.13 -0.04 2.09 2.11 3gfbB1 GLU 18 HB3 -0.02 0.05 -0.16 -0.04 1.99 1.81 3gfbB1 GLU 18 HG2 0.04 0.02 0.04 -0.04 2.34 2.41 3gfbB1 GLU 18 HG3 0.04 0.02 -0.02 -0.04 2.34 2.35 3gfbB1 LEU 19 H 0.04 0.13 0.08 -0.55 8.37 8.07 3gfbB1 LEU 19 HA -0.35 0.18 0.82 -0.75 4.35 4.25 3gfbB1 LEU 19 HB2 -0.01 -0.01 0.10 -0.04 1.64 1.67 3gfbB1 LEU 19 HB3 0.13 0.00 0.18 -0.04 1.64 1.91 3gfbB1 LEU 19 HG 0.01 0.04 -0.24 -0.04 1.64 1.42 3gfbB1 LEU 19 HD13 -0.16 0.04 -0.13 -0.04 0.93 0.64 3gfbB1 LEU 19 HD23 0.15 -0.01 -0.13 -0.04 0.89 0.86 3gfbB1 VAL 20 H -0.14 0.63 0.35 -0.55 8.24 8.54 3gfbB1 VAL 20 HA -0.02 0.23 1.10 -0.75 4.13 4.69 3gfbB1 VAL 20 HB -0.03 0.00 0.06 -0.04 2.12 2.11 3gfbB1 VAL 20 HG13 -0.07 0.04 -0.17 -0.04 0.97 0.74 3gfbB1 VAL 20 HG23 -0.04 0.02 -0.33 -0.04 0.95 0.56 3gfbB1 GLU 21 H 0.00 0.15 0.17 -0.55 8.60 8.38 3gfbB1 GLU 21 HA 0.04 0.24 1.02 -0.75 4.29 4.84 3gfbB1 GLU 21 HB2 0.04 -0.06 0.02 -0.04 2.09 2.05 3gfbB1 GLU 21 HB3 0.02 -0.04 0.17 -0.04 1.99 2.10 3gfbB1 GLU 21 HG2 0.03 -0.01 -0.23 -0.04 2.34 2.08 3gfbB1 GLU 21 HG3 0.05 0.13 -0.03 -0.04 2.34 2.45 3gfbB1 VAL 22 H 0.04 0.83 0.43 -0.55 8.24 9.00 3gfbB1 VAL 22 HA 0.01 0.12 0.82 -0.75 4.13 4.33 3gfbB1 VAL 22 HB 0.01 0.03 0.07 -0.04 2.12 2.19 3gfbB1 VAL 22 HG13 -0.02 -0.02 -0.26 -0.04 0.97 0.63 3gfbB1 VAL 22 HG23 0.02 0.01 -0.21 -0.04 0.95 0.73 3gfbB1 ASP 23 H 0.02 0.08 0.13 -0.55 8.40 8.08 3gfbB1 ASP 23 HA 0.03 0.24 0.78 -0.75 4.63 4.93 3gfbB1 ASP 23 HB2 0.02 -0.09 -0.02 -0.04 2.71 2.57 3gfbB1 ASP 23 HB3 0.02 0.18 -0.06 -0.04 2.70 2.80 3gfbB1 VAL 24 H 0.03 0.79 0.22 -0.55 8.24 8.72 3gfbB1 VAL 24 HA 0.10 0.02 0.34 -0.75 4.13 3.83 3gfbB1 VAL 24 HB -0.02 0.04 -0.01 -0.04 2.12 2.09 3gfbB1 VAL 24 HG13 -0.07 0.02 -0.18 -0.04 0.97 0.70 3gfbB1 VAL 24 HG23 0.06 -0.04 -0.41 -0.04 0.95 0.52 3gfbB1 PRO 25 HA 0.03 0.07 0.34 -0.51 4.44 4.36 3gfbB1 PRO 25 HB2 0.05 0.02 -0.14 -0.04 2.28 2.17 3gfbB1 PRO 25 HB3 0.04 0.03 0.03 -0.04 2.02 2.08 3gfbB1 PRO 25 HG2 0.10 -0.03 -0.18 -0.04 2.03 1.88 3gfbB1 PRO 25 HG3 0.07 0.02 -0.03 -0.04 2.03 2.05 3gfbB1 PRO 25 HD2 0.13 0.02 0.02 -0.04 3.68 3.81 3gfbB1 PRO 25 HD3 0.08 0.25 0.12 -0.04 3.65 4.06 3gfbB1 LYS 26 H 0.02 0.16 0.10 -0.55 8.42 8.14 3gfbB1 LYS 26 HA 0.01 0.22 0.74 -0.75 4.32 4.54 3gfbB1 LYS 26 HB2 0.01 -0.06 0.06 -0.04 1.87 1.84 3gfbB1 LYS 26 HB3 0.01 0.04 -0.07 -0.04 1.79 1.73 3gfbB1 LYS 26 HG2 0.00 0.11 -0.14 -0.04 1.46 1.39 3gfbB1 LYS 26 HG3 0.01 -0.01 -0.03 -0.04 1.46 1.38 3gfbB1 LYS 26 HD2 0.00 -0.04 -0.04 -0.04 1.69 1.58 3gfbB1 LYS 26 HD3 0.00 0.00 -0.05 -0.04 1.68 1.60 3gfbB1 LYS 26 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.88 3gfbB1 LYS 26 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.93 3gfbB1 PRO 27 HA 0.04 0.01 0.48 -0.51 4.44 4.45 3gfbB1 PRO 27 HB2 0.03 0.08 -0.29 -0.04 2.28 2.06 3gfbB1 PRO 27 HB3 0.05 -0.03 -0.42 -0.04 2.02 1.58 3gfbB1 PRO 27 HG2 0.02 0.05 -0.13 -0.04 2.03 1.93 3gfbB1 PRO 27 HG3 0.03 0.02 -0.30 -0.04 2.03 1.73 3gfbB1 PRO 27 HD2 0.02 0.11 0.09 -0.04 3.68 3.86 3gfbB1 PRO 27 HD3 0.04 0.16 -0.11 -0.04 3.65 3.70 3gfbB1 GLY 28 H 0.03 0.11 0.08 -0.55 8.43 8.10 3gfbB1 GLY 28 HA2 0.02 0.14 0.72 -0.51 4.01 4.38 3gfbB1 GLY 28 HA3 0.02 0.04 0.37 -0.51 4.01 3.93 3gfbB1 PRO 29 HA 0.02 0.33 0.37 -0.51 4.44 4.64 3gfbB1 PRO 29 HB2 0.02 -0.01 0.03 -0.04 2.28 2.28 3gfbB1 PRO 29 HB3 0.01 0.07 0.08 -0.04 2.02 2.14 3gfbB1 PRO 29 HG2 0.01 0.03 0.09 -0.04 2.03 2.12 3gfbB1 PRO 29 HG3 0.01 0.03 0.11 -0.04 2.03 2.15 3gfbB1 PRO 29 HD2 0.02 0.10 0.17 -0.04 3.68 3.93 3gfbB1 PRO 29 HD3 0.02 0.10 0.25 -0.04 3.65 3.98 3gfbB1 GLY 30 H 0.02 0.39 0.06 -0.55 8.43 8.36 3gfbB1 GLY 30 HA2 0.02 0.02 0.34 -0.51 4.01 3.88 3gfbB1 GLY 30 HA3 0.03 0.06 0.57 -0.51 4.01 4.15 3gfbB1 GLU 31 H 0.03 0.42 -0.29 -0.55 8.60 8.21 3gfbB1 GLU 31 HA 0.05 0.13 0.93 -0.75 4.29 4.65 3gfbB1 GLU 31 HB2 0.04 0.06 -0.13 -0.04 2.09 2.02 3gfbB1 GLU 31 HB3 0.06 -0.02 -0.09 -0.04 1.99 1.90 3gfbB1 GLU 31 HG2 0.06 -0.03 -0.31 -0.04 2.34 2.03 3gfbB1 GLU 31 HG3 0.04 0.18 -0.41 -0.04 2.34 2.11 3gfbB1 VAL 32 H 0.06 0.47 0.25 -0.55 8.24 8.47 3gfbB1 VAL 32 HA 0.04 0.15 0.92 -0.75 4.13 4.48 3gfbB1 VAL 32 HB 0.03 0.10 -0.06 -0.04 2.12 2.15 3gfbB1 VAL 32 HG13 0.04 -0.00 -0.26 -0.04 0.97 0.71 3gfbB1 VAL 32 HG23 0.01 -0.01 -0.17 -0.04 0.95 0.74 3gfbB1 LEU 33 H 0.06 0.88 0.40 -0.55 8.37 9.15 3gfbB1 LEU 33 HA 0.11 0.22 0.94 -0.75 4.35 4.86 3gfbB1 LEU 33 HB2 0.05 0.01 -0.00 -0.04 1.64 1.66 3gfbB1 LEU 33 HB3 0.07 -0.17 0.07 -0.04 1.64 1.57 3gfbB1 LEU 33 HG 0.06 0.10 -0.14 -0.04 1.64 1.61 3gfbB1 LEU 33 HD13 -0.00 -0.02 -0.13 -0.04 0.93 0.73 3gfbB1 LEU 33 HD23 0.17 0.01 -0.21 -0.04 0.89 0.82 3gfbB1 ILE 34 H 0.17 0.68 0.27 -0.55 8.25 8.82 3gfbB1 ILE 34 HA 0.14 0.14 1.07 -0.75 4.18 4.78 3gfbB1 ILE 34 HB 0.13 -0.02 -0.24 -0.04 1.89 1.72 3gfbB1 ILE 34 HG12 0.15 0.10 -0.20 -0.04 1.49 1.51 3gfbB1 ILE 34 HG13 0.16 -0.08 -0.22 -0.04 1.21 1.03 3gfbB1 ILE 34 HG23 0.09 -0.01 -0.46 -0.04 0.93 0.50 3gfbB1 ILE 34 HD13 0.14 -0.00 -0.31 -0.04 0.88 0.67 3gfbB1 LYS 35 H 0.16 0.71 0.30 -0.55 8.42 9.04 3gfbB1 LYS 35 HA -0.09 0.21 0.95 -0.75 4.32 4.64 3gfbB1 LYS 35 HB2 0.19 -0.00 0.14 -0.04 1.87 2.16 3gfbB1 LYS 35 HB3 0.06 0.03 0.25 -0.04 1.79 2.09 3gfbB1 LYS 35 HG2 -0.10 -0.06 -0.45 -0.04 1.46 0.81 3gfbB1 LYS 35 HG3 -0.63 0.07 -0.02 -0.04 1.46 0.83 3gfbB1 LYS 35 HD2 -0.07 0.01 0.01 -0.04 1.69 1.59 3gfbB1 LYS 35 HD3 -0.09 -0.03 -0.03 -0.04 1.68 1.48 3gfbB1 LYS 35 HE2 -0.64 0.00 -0.04 -0.04 2.99 2.27 3gfbB1 LYS 35 HE3 -0.47 -0.00 -0.00 -0.04 2.99 2.48 3gfbB1 VAL 36 H -0.01 0.67 0.16 -0.55 8.24 8.52 3gfbB1 VAL 36 HA 0.14 0.05 0.66 -0.75 4.13 4.23 3gfbB1 VAL 36 HB 0.14 0.13 0.19 -0.04 2.12 2.53 3gfbB1 VAL 36 HG13 0.19 0.03 -0.11 -0.04 0.97 1.04 3gfbB1 VAL 36 HG23 0.14 -0.01 -0.26 -0.04 0.95 0.78 3gfbB1 LEU 37 H 0.16 0.44 0.46 -0.55 8.37 8.88 3gfbB1 LEU 37 HA 0.20 0.05 0.73 -0.75 4.35 4.57 3gfbB1 LEU 37 HB2 0.20 0.02 -0.09 -0.04 1.64 1.72 3gfbB1 LEU 37 HB3 0.16 -0.06 -0.01 -0.04 1.64 1.68 3gfbB1 LEU 37 HG 0.13 0.04 -0.01 -0.04 1.64 1.77 3gfbB1 LEU 37 HD13 0.04 -0.01 -0.12 -0.04 0.93 0.80 3gfbB1 LEU 37 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.74 3gfbB1 ALA 38 H 0.15 0.46 0.28 -0.55 8.40 8.74 3gfbB1 ALA 38 HA -0.09 0.35 0.43 -0.75 4.34 4.27 3gfbB1 ALA 38 HB3 -0.09 0.03 -0.04 -0.04 1.41 1.27 3gfbB1 THR 39 H -0.01 0.53 0.22 -0.55 8.28 8.47 3gfbB1 THR 39 HA 0.16 0.33 0.71 -0.75 4.39 4.84 3gfbB1 THR 39 HB 0.25 0.07 -0.03 -0.04 4.32 4.57 3gfbB1 THR 39 HG23 0.42 -0.01 -0.05 -0.04 1.22 1.55 3gfbB1 SER 40 H 0.10 0.21 0.14 -0.55 8.46 8.37 3gfbB1 SER 40 HA -0.03 0.35 1.10 -0.75 4.49 5.15 3gfbB1 SER 40 HB2 -0.00 -0.04 0.03 -0.04 3.95 3.89 3gfbB1 SER 40 HB3 -0.04 0.08 0.04 -0.04 3.93 3.97 3gfbB1 ILE 41 H -0.08 0.40 0.24 -0.55 8.25 8.26 3gfbB1 ILE 41 HA 0.25 0.01 0.87 -0.75 4.18 4.56 3gfbB1 ILE 41 HB -0.22 0.02 0.10 -0.04 1.89 1.74 3gfbB1 ILE 41 HG12 -0.25 0.01 -0.10 -0.04 1.49 1.11 3gfbB1 ILE 41 HG13 -0.42 0.09 -0.05 -0.04 1.21 0.78 3gfbB1 ILE 41 HG23 -0.11 -0.01 -0.11 -0.04 0.93 0.67 3gfbB1 ILE 41 HD13 -1.12 0.01 -0.14 -0.04 0.88 -0.41 3gfbB1 CYS 42 H 0.00 0.11 0.17 -0.55 8.50 8.23 3gfbB1 CYS 42 HA 0.01 0.20 0.71 -0.75 4.58 4.75 3gfbB1 CYS 42 HB2 -0.11 0.09 0.13 -0.04 2.97 3.05 3gfbB1 CYS 42 HB3 0.07 -0.26 0.08 -0.04 2.97 2.82 3gfbB1 GLY 43 H -0.02 0.23 0.14 -0.55 8.43 8.23 3gfbB1 GLY 43 HA2 -0.14 0.11 0.52 -0.51 4.01 3.98 3gfbB1 GLY 43 HA3 -0.13 0.12 0.34 -0.51 4.01 3.83 3gfbB1 THR 44 H -0.02 0.08 -0.17 -0.55 8.28 7.62 3gfbB1 THR 44 HA -0.12 0.13 0.33 -0.75 4.39 3.97 3gfbB1 THR 44 HB 0.23 -0.07 0.03 -0.04 4.32 4.47 3gfbB1 THR 44 HG23 0.19 0.04 -0.17 -0.04 1.22 1.24 3gfbB1 ASP 45 H 0.10 0.02 -0.18 -0.55 8.40 7.79 3gfbB1 ASP 45 HA 0.21 0.13 0.51 -0.75 4.63 4.73 3gfbB1 ASP 45 HB2 0.31 0.07 0.12 -0.04 2.71 3.18 3gfbB1 ASP 45 HB3 0.37 0.04 0.11 -0.04 2.70 3.18 3gfbB1 LEU 46 H 0.12 0.58 0.01 -0.55 8.37 8.54 3gfbB1 LEU 46 HA 0.34 0.02 0.63 -0.75 4.35 4.59 3gfbB1 LEU 46 HB2 0.14 -0.00 0.09 -0.04 1.64 1.83 3gfbB1 LEU 46 HB3 -0.06 0.05 0.20 -0.04 1.64 1.79 3gfbB1 LEU 46 HG 0.17 0.02 -0.09 -0.04 1.64 1.70 3gfbB1 LEU 46 HD13 0.30 -0.03 0.14 -0.04 0.93 1.30 3gfbB1 LEU 46 HD23 0.10 -0.00 -0.02 -0.04 0.89 0.92 3gfbB1 HIS 47 H -0.09 0.50 -0.29 -0.55 8.41 7.98 3gfbB1 HIS 47 HA 0.19 -0.00 0.45 -0.75 4.63 4.51 3gfbB1 HIS 47 HB2 0.27 0.17 0.06 -0.04 3.26 3.72 3gfbB1 HIS 47 HB3 0.25 -0.17 0.05 -0.04 3.20 3.28 3gfbB1 HIS 47 HD2 0.12 -0.02 -0.08 -0.04 6.97 6.95 3gfbB1 HIS 47 HE1 -0.08 -0.02 -0.08 -0.04 7.75 7.53 3gfbB1 ILE 48 H 0.30 0.31 -0.08 -0.55 8.25 8.23 3gfbB1 ILE 48 HA 0.34 0.07 0.70 -0.75 4.18 4.54 3gfbB1 ILE 48 HB 0.24 -0.03 0.23 -0.04 1.89 2.29 3gfbB1 ILE 48 HG12 0.37 -0.04 0.01 -0.04 1.49 1.80 3gfbB1 ILE 48 HG13 0.41 0.27 0.11 -0.04 1.21 1.96 3gfbB1 ILE 48 HG23 0.25 0.03 -0.01 -0.04 0.93 1.15 3gfbB1 ILE 48 HD13 0.28 -0.02 0.03 -0.04 0.88 1.12 3gfbB1 TYR 49 H 0.24 0.47 -0.14 -0.55 8.29 8.31 3gfbB1 TYR 49 HA -0.19 0.17 0.27 -0.75 4.56 4.06 3gfbB1 TYR 49 HB2 -0.58 -0.01 0.09 -0.04 3.06 2.51 3gfbB1 TYR 49 HB3 -0.25 0.02 0.25 -0.04 2.98 2.96 3gfbB1 TYR 49 HD2 -0.57 0.04 -0.13 -0.04 7.15 6.46 3gfbB1 TYR 49 HE2 -0.17 0.00 -0.04 -0.04 6.85 6.60 3gfbB1 GLU 50 H 0.17 0.46 0.16 -0.55 8.60 8.85 3gfbB1 GLU 50 HA 0.17 -0.04 0.62 -0.75 4.29 4.28 3gfbB1 GLU 50 HB2 0.28 -0.08 0.10 -0.04 2.09 2.35 3gfbB1 GLU 50 HB3 0.30 -0.03 0.01 -0.04 1.99 2.23 3gfbB1 GLU 50 HG2 0.44 -0.04 0.09 -0.04 2.34 2.79 3gfbB1 GLU 50 HG3 0.27 0.12 0.19 -0.04 2.34 2.88 3gfbB1 TRP 51 H 0.31 0.33 -0.56 -0.55 7.97 7.50 3gfbB1 TRP 51 HA 0.05 0.03 0.29 -0.75 4.62 4.24 3gfbB1 TRP 51 HB2 -0.03 0.24 -0.61 -0.04 3.23 2.80 3gfbB1 TRP 51 HB3 0.04 0.05 0.07 -0.04 3.23 3.34 3gfbB1 TRP 51 HD1 0.01 -0.08 -0.06 -0.04 7.22 7.05 3gfbB1 TRP 51 HE1 -0.02 0.01 -0.06 -0.04 10.20 10.09 3gfbB1 TRP 51 HE3 -0.01 0.20 0.04 -0.04 7.59 7.78 3gfbB1 TRP 51 HZ2 -0.05 0.02 0.03 -0.04 7.44 7.40 3gfbB1 TRP 51 HZ3 -0.05 -0.09 -0.09 -0.04 7.13 6.86 3gfbB1 TRP 51 HH2 -0.07 0.23 -0.07 -0.04 7.19 7.24 3gfbB1 ASN 52 H 0.17 0.05 -0.12 -0.55 8.53 8.09 3gfbB1 ASN 52 HA 0.03 0.16 0.53 -0.75 4.76 4.72 3gfbB1 ASN 52 HB2 0.01 -0.04 0.18 -0.04 2.88 2.98 3gfbB1 ASN 52 HB3 0.12 0.05 0.10 -0.04 2.79 3.02 3gfbB1 ASN 52 HD21 -0.26 0.00 0.00 -0.04 7.03 6.73 3gfbB1 ASN 52 HD22 -0.29 0.07 0.04 -0.04 7.74 7.52 3gfbB1 GLU 53 H -0.02 0.10 0.13 -0.55 8.60 8.26 3gfbB1 GLU 53 HA -0.15 0.19 0.21 -0.75 4.29 3.78 3gfbB1 GLU 53 HB2 0.00 -0.06 0.10 -0.04 2.09 2.10 3gfbB1 GLU 53 HB3 -0.04 0.08 0.03 -0.04 1.99 2.02 3gfbB1 GLU 53 HG2 -0.01 0.06 0.05 -0.04 2.34 2.40 3gfbB1 GLU 53 HG3 -0.03 0.06 0.06 -0.04 2.34 2.39 3gfbB1 TRP 54 H 0.13 0.04 -0.00 -0.55 7.97 7.59 3gfbB1 TRP 54 HA -0.11 0.11 0.46 -0.75 4.62 4.33 3gfbB1 TRP 54 HB2 -0.09 0.02 0.08 -0.04 3.23 3.20 3gfbB1 TRP 54 HB3 -0.10 -0.05 0.03 -0.04 3.23 3.07 3gfbB1 TRP 54 HD1 -0.04 0.02 -0.01 -0.04 7.22 7.15 3gfbB1 TRP 54 HE1 -0.02 0.03 -0.06 -0.04 10.20 10.11 3gfbB1 TRP 54 HE3 0.04 -0.06 -0.20 -0.04 7.59 7.34 3gfbB1 TRP 54 HZ2 0.00 0.02 -0.09 -0.04 7.44 7.33 3gfbB1 TRP 54 HZ3 0.09 0.05 -0.10 -0.04 7.13 7.13 3gfbB1 TRP 54 HH2 0.05 -0.01 -0.09 -0.04 7.19 7.10 3gfbB1 ALA 55 H -0.03 0.05 -0.47 -0.55 8.40 7.41 3gfbB1 ALA 55 HA -0.69 -0.04 0.25 -0.75 4.34 3.11 3gfbB1 ALA 55 HB3 -0.10 0.01 -0.02 -0.04 1.41 1.26 3gfbB1 GLN 56 H -0.81 0.41 -0.20 -0.55 8.47 7.33 3gfbB1 GLN 56 HA -1.22 0.07 0.42 -0.75 4.36 2.88 3gfbB1 GLN 56 HB2 -0.41 0.06 0.10 -0.04 2.15 1.86 3gfbB1 GLN 56 HB3 -0.28 -0.05 -0.05 -0.04 2.02 1.60 3gfbB1 GLN 56 HG2 -0.25 -0.03 0.02 -0.04 2.40 2.10 3gfbB1 GLN 56 HG3 -1.50 0.09 -0.01 -0.04 2.39 0.93 3gfbB1 GLN 56 HE21 0.01 -0.17 -0.01 -0.04 6.97 6.76 3gfbB1 GLN 56 HE22 -0.06 0.25 0.06 -0.04 7.69 7.90 3gfbB1 SER 57 H -0.45 0.28 -0.33 -0.55 8.46 7.41 3gfbB1 SER 57 HA -0.21 0.04 0.52 -0.75 4.49 4.08 3gfbB1 SER 57 HB2 -0.18 -0.08 0.07 -0.04 3.95 3.72 3gfbB1 SER 57 HB3 -0.25 0.01 0.11 -0.04 3.93 3.77 3gfbB1 ARG 58 H -0.65 0.22 -0.11 -0.55 8.46 7.37 3gfbB1 ARG 58 HA -0.29 0.07 0.26 -0.75 4.34 3.63 3gfbB1 ARG 58 HB2 -0.97 -0.04 -0.02 -0.04 1.90 0.82 3gfbB1 ARG 58 HB3 -1.10 -0.03 0.05 -0.04 1.80 0.67 3gfbB1 ARG 58 HG2 -0.38 -0.10 -0.15 -0.04 1.67 1.00 3gfbB1 ARG 58 HG3 -0.22 0.05 -0.24 -0.04 1.67 1.22 3gfbB1 ARG 58 HD2 -0.15 0.06 -0.08 -0.04 3.22 3.01 3gfbB1 ARG 58 HD3 -0.05 -0.05 -0.09 -0.04 3.22 2.99 3gfbB1 ILE 59 H -0.36 0.36 0.13 -0.55 8.25 7.83 3gfbB1 ILE 59 HA -0.04 0.11 0.49 -0.75 4.18 3.99 3gfbB1 ILE 59 HB 0.04 0.15 0.02 -0.04 1.89 2.06 3gfbB1 ILE 59 HG12 0.27 -0.09 -0.07 -0.04 1.49 1.56 3gfbB1 ILE 59 HG13 0.58 0.07 -0.11 -0.04 1.21 1.71 3gfbB1 ILE 59 HG23 -0.10 -0.03 0.04 -0.04 0.93 0.80 3gfbB1 ILE 59 HD13 0.11 0.02 -0.42 -0.04 0.88 0.55 3gfbB1 LYS 60 H 0.02 0.12 0.06 -0.55 8.42 8.07 3gfbB1 LYS 60 HA 0.08 0.21 0.76 -0.75 4.32 4.61 3gfbB1 LYS 60 HB2 0.00 -0.05 0.14 -0.04 1.87 1.92 3gfbB1 LYS 60 HB3 0.01 0.01 0.09 -0.04 1.79 1.85 3gfbB1 LYS 60 HG2 0.01 0.06 -0.05 -0.04 1.46 1.45 3gfbB1 LYS 60 HG3 -0.01 0.02 -0.06 -0.04 1.46 1.37 3gfbB1 LYS 60 HD2 -0.01 -0.06 -0.01 -0.04 1.69 1.58 3gfbB1 LYS 60 HD3 -0.00 -0.04 0.00 -0.04 1.68 1.59 3gfbB1 LYS 60 HE2 0.00 0.14 -0.09 -0.04 2.99 3.00 3gfbB1 LYS 60 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.92 3gfbB1 PRO 61 HA -0.03 -0.07 -0.03 -0.51 4.44 3.80 3gfbB1 PRO 61 HB2 -0.11 0.12 -0.37 -0.04 2.28 1.88 3gfbB1 PRO 61 HB3 -0.14 0.03 -0.46 -0.04 2.02 1.41 3gfbB1 PRO 61 HG2 -0.27 -0.04 -0.33 -0.04 2.03 1.35 3gfbB1 PRO 61 HG3 -0.18 0.03 -0.26 -0.04 2.03 1.57 3gfbB1 PRO 61 HD2 0.03 0.07 0.05 -0.04 3.68 3.79 3gfbB1 PRO 61 HD3 0.21 0.33 -0.01 -0.04 3.65 4.14 3gfbB1 PRO 62 HA -0.07 0.43 0.50 -0.51 4.44 4.79 3gfbB1 PRO 62 HB2 -0.05 -0.07 -0.00 -0.04 2.28 2.11 3gfbB1 PRO 62 HB3 -0.05 0.04 0.14 -0.04 2.02 2.11 3gfbB1 PRO 62 HG2 -0.03 -0.04 0.10 -0.04 2.03 2.02 3gfbB1 PRO 62 HG3 -0.03 -0.02 0.11 -0.04 2.03 2.05 3gfbB1 PRO 62 HD2 -0.02 0.06 0.09 -0.04 3.68 3.77 3gfbB1 PRO 62 HD3 -0.03 0.09 0.47 -0.04 3.65 4.14 3gfbB1 GLN 63 H -0.05 0.48 0.25 -0.55 8.47 8.60 3gfbB1 GLN 63 HA -0.04 0.11 0.41 -0.75 4.36 4.09 3gfbB1 GLN 63 HB2 -0.01 0.15 -0.36 -0.04 2.15 1.89 3gfbB1 GLN 63 HB3 -0.01 -0.06 -0.26 -0.04 2.02 1.64 3gfbB1 GLN 63 HG2 -0.05 0.09 -0.33 -0.04 2.40 2.07 3gfbB1 GLN 63 HG3 -0.05 -0.11 -0.02 -0.04 2.39 2.18 3gfbB1 GLN 63 HE21 0.00 0.20 -0.08 -0.04 6.97 7.04 3gfbB1 GLN 63 HE22 0.01 -0.06 -0.38 -0.04 7.69 7.22 3gfbB1 ILE 64 H -0.07 0.12 0.11 -0.55 8.25 7.86 3gfbB1 ILE 64 HA -0.09 0.13 0.51 -0.75 4.18 3.97 3gfbB1 ILE 64 HB -0.10 -0.13 0.09 -0.04 1.89 1.71 3gfbB1 ILE 64 HG12 -0.08 -0.00 -0.13 -0.04 1.49 1.24 3gfbB1 ILE 64 HG13 -0.06 -0.05 -0.01 -0.04 1.21 1.05 3gfbB1 ILE 64 HG23 -0.10 0.06 -0.23 -0.04 0.93 0.62 3gfbB1 ILE 64 HD13 -0.04 0.03 -0.06 -0.04 0.88 0.76 3gfbB1 MET 65 H -0.04 0.60 0.41 -0.55 8.47 8.88 3gfbB1 MET 65 HA -0.07 0.20 0.62 -0.75 4.52 4.52 3gfbB1 MET 65 HB2 0.21 0.07 0.09 -0.04 2.15 2.48 3gfbB1 MET 65 HB3 0.09 -0.13 0.12 -0.04 2.03 2.07 3gfbB1 MET 65 HG2 0.08 0.05 -0.02 -0.04 2.63 2.70 3gfbB1 MET 65 HG3 0.02 0.03 -0.01 -0.04 2.56 2.55 3gfbB1 MET 65 HE3 0.29 -0.03 -0.01 -0.04 2.10 2.30 3gfbB1 GLY 66 H -0.37 0.19 0.19 -0.55 8.43 7.89 3gfbB1 GLY 66 HA2 -1.50 -0.05 0.42 -0.51 4.01 2.37 3gfbB1 GLY 66 HA3 -1.44 0.03 0.64 -0.51 4.01 2.73 3gfbB1 HIS 67 H -0.54 -0.00 0.22 -0.55 8.41 7.54 3gfbB1 HIS 67 HA 0.19 0.21 0.25 -0.75 4.63 4.53 3gfbB1 HIS 67 HB2 0.20 -0.06 0.02 -0.04 3.26 3.37 3gfbB1 HIS 67 HB3 0.22 0.35 0.04 -0.04 3.20 3.76 3gfbB1 HIS 67 HD2 0.06 0.21 -0.17 -0.04 6.97 7.03 3gfbB1 HIS 67 HE1 0.03 -0.05 -0.00 -0.04 7.75 7.68 3gfbB1 GLU 68 H -0.13 -0.00 0.23 -0.55 8.60 8.15 3gfbB1 GLU 68 HA 0.19 0.08 0.60 -0.75 4.29 4.41 3gfbB1 GLU 68 HB2 0.06 -0.04 0.28 -0.04 2.09 2.35 3gfbB1 GLU 68 HB3 0.09 0.42 0.25 -0.04 1.99 2.71 3gfbB1 GLU 68 HG2 0.15 -0.01 0.05 -0.04 2.34 2.49 3gfbB1 GLU 68 HG3 0.06 -0.13 0.06 -0.04 2.34 2.29 3gfbB1 VAL 69 H 0.17 0.17 0.35 -0.55 8.24 8.39 3gfbB1 VAL 69 HA 0.16 0.27 0.99 -0.75 4.13 4.78 3gfbB1 VAL 69 HB 0.18 -0.03 -0.35 -0.04 2.12 1.87 3gfbB1 VAL 69 HG13 0.12 -0.01 -0.12 -0.04 0.97 0.92 3gfbB1 VAL 69 HG23 0.17 0.03 -0.14 -0.04 0.95 0.97 3gfbB1 ALA 70 H 0.15 0.72 0.33 -0.55 8.40 9.05 3gfbB1 ALA 70 HA 0.12 0.18 0.38 -0.75 4.34 4.26 3gfbB1 ALA 70 HB3 0.23 -0.03 0.10 -0.04 1.41 1.68 3gfbB1 GLY 71 H 0.18 0.64 0.28 -0.55 8.43 8.99 3gfbB1 GLY 71 HA2 0.16 0.12 1.06 -0.51 4.01 4.85 3gfbB1 GLY 71 HA3 0.14 -0.01 0.13 -0.51 4.01 3.77 3gfbB1 GLU 72 H 0.11 0.54 0.33 -0.55 8.60 9.04 3gfbB1 GLU 72 HA 0.14 0.26 1.00 -0.75 4.29 4.93 3gfbB1 GLU 72 HB2 0.05 -0.00 0.00 -0.04 2.09 2.10 3gfbB1 GLU 72 HB3 0.05 -0.07 0.20 -0.04 1.99 2.13 3gfbB1 GLU 72 HG2 0.04 0.04 -0.24 -0.04 2.34 2.14 3gfbB1 GLU 72 HG3 0.03 0.09 -0.12 -0.04 2.34 2.30 3gfbB1 VAL 73 H 0.07 0.83 0.26 -0.55 8.24 8.85 3gfbB1 VAL 73 HA 0.07 0.12 0.42 -0.75 4.13 3.99 3gfbB1 VAL 73 HB 0.03 -0.06 0.16 -0.04 2.12 2.21 3gfbB1 VAL 73 HG13 0.03 -0.02 -0.34 -0.04 0.97 0.60 3gfbB1 VAL 73 HG23 0.03 0.06 -0.06 -0.04 0.95 0.93 3gfbB1 VAL 74 H 0.08 0.67 0.44 -0.55 8.24 8.88 3gfbB1 VAL 74 HA 0.04 0.18 1.08 -0.75 4.13 4.67 3gfbB1 VAL 74 HB 0.03 -0.01 0.09 -0.04 2.12 2.18 3gfbB1 VAL 74 HG13 0.14 0.01 -0.03 -0.04 0.97 1.04 3gfbB1 VAL 74 HG23 0.08 0.00 -0.16 -0.04 0.95 0.84 3gfbB1 GLU 75 H 0.04 0.30 0.26 -0.55 8.60 8.66 3gfbB1 GLU 75 HA 0.01 0.10 0.66 -0.75 4.29 4.30 3gfbB1 GLU 75 HB2 0.00 0.11 -0.23 -0.04 2.09 1.94 3gfbB1 GLU 75 HB3 0.02 -0.05 -0.09 -0.04 1.99 1.83 3gfbB1 GLU 75 HG2 0.01 0.06 -0.37 -0.04 2.34 2.00 3gfbB1 GLU 75 HG3 0.00 -0.00 0.04 -0.04 2.34 2.34 3gfbB1 VAL 76 H 0.01 0.25 0.15 -0.55 8.24 8.11 3gfbB1 VAL 76 HA 0.02 0.10 0.77 -0.75 4.13 4.27 3gfbB1 VAL 76 HB 0.00 -0.07 0.09 -0.04 2.12 2.11 3gfbB1 VAL 76 HG13 0.00 0.05 -0.05 -0.04 0.97 0.93 3gfbB1 VAL 76 HG23 0.00 0.01 -0.36 -0.04 0.95 0.56 3gfbB1 GLY 77 H 0.02 0.84 0.26 -0.55 8.43 9.01 3gfbB1 GLY 77 HA2 0.01 0.14 0.45 -0.51 4.01 4.11 3gfbB1 GLY 77 HA3 0.02 0.29 0.12 -0.51 4.01 3.92 3gfbB1 PRO 78 HA 0.01 0.02 0.43 -0.51 4.44 4.39 3gfbB1 PRO 78 HB2 0.01 -0.05 0.08 -0.04 2.28 2.28 3gfbB1 PRO 78 HB3 0.01 0.03 0.09 -0.04 2.02 2.10 3gfbB1 PRO 78 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 3gfbB1 PRO 78 HG3 0.01 0.06 0.09 -0.04 2.03 2.14 3gfbB1 PRO 78 HD2 0.01 -0.04 -0.26 -0.04 3.68 3.35 3gfbB1 PRO 78 HD3 0.01 0.25 0.15 -0.04 3.65 4.02 3gfbB1 GLY 79 H 0.00 0.14 0.19 -0.55 8.43 8.22 3gfbB1 GLY 79 HA2 0.00 0.02 0.28 -0.51 4.01 3.80 3gfbB1 GLY 79 HA3 0.01 0.03 0.30 -0.51 4.01 3.84 3gfbB1 VAL 80 H 0.00 0.33 -0.01 -0.55 8.24 8.01 3gfbB1 VAL 80 HA -0.01 0.08 0.90 -0.75 4.13 4.35 3gfbB1 VAL 80 HB -0.00 0.11 0.04 -0.04 2.12 2.24 3gfbB1 VAL 80 HG13 -0.01 0.00 -0.13 -0.04 0.97 0.79 3gfbB1 VAL 80 HG23 0.01 0.03 -0.25 -0.04 0.95 0.69 3gfbB1 GLU 81 H -0.02 0.11 0.07 -0.55 8.60 8.21 3gfbB1 GLU 81 HA -0.02 0.40 1.20 -0.75 4.29 5.11 3gfbB1 GLU 81 HB2 -0.02 0.04 0.10 -0.04 2.09 2.17 3gfbB1 GLU 81 HB3 -0.01 -0.03 -0.11 -0.04 1.99 1.80 3gfbB1 GLU 81 HG2 -0.03 0.03 -0.19 -0.04 2.34 2.12 3gfbB1 GLU 81 HG3 -0.02 0.01 -0.03 -0.04 2.34 2.26 3gfbB1 ASP 82 H -0.04 0.03 0.07 -0.55 8.40 7.91 3gfbB1 ASP 82 HA -0.06 0.17 0.33 -0.75 4.63 4.31 3gfbB1 ASP 82 HB2 -0.08 -0.03 0.02 -0.04 2.71 2.59 3gfbB1 ASP 82 HB3 -0.11 0.05 0.05 -0.04 2.70 2.66 3gfbB1 LEU 83 H -0.04 -0.01 -0.32 -0.55 8.37 7.45 3gfbB1 LEU 83 HA -0.06 0.18 0.77 -0.75 4.35 4.49 3gfbB1 LEU 83 HB2 -0.03 -0.08 -0.07 -0.04 1.64 1.41 3gfbB1 LEU 83 HB3 -0.03 0.03 -0.11 -0.04 1.64 1.49 3gfbB1 LEU 83 HG -0.09 -0.02 -0.30 -0.04 1.64 1.19 3gfbB1 LEU 83 HD13 -0.05 -0.00 -0.09 -0.04 0.93 0.74 3gfbB1 LEU 83 HD23 -0.09 0.03 -0.10 -0.04 0.89 0.68 3gfbB1 GLN 84 H -0.03 0.22 0.08 -0.55 8.47 8.19 3gfbB1 GLN 84 HA -0.01 0.13 0.49 -0.75 4.36 4.21 3gfbB1 GLN 84 HB2 -0.01 -0.01 0.08 -0.04 2.15 2.17 3gfbB1 GLN 84 HB3 -0.02 0.08 -0.20 -0.04 2.02 1.84 3gfbB1 GLN 84 HG2 -0.03 -0.03 -0.12 -0.04 2.40 2.19 3gfbB1 GLN 84 HG3 -0.01 0.03 -0.34 -0.04 2.39 2.03 3gfbB1 GLN 84 HE21 -0.01 -0.08 -0.03 -0.04 6.97 6.82 3gfbB1 GLN 84 HE22 -0.01 0.51 -0.03 -0.04 7.69 8.12 3gfbB1 VAL 85 H 0.00 0.12 0.03 -0.55 8.24 7.84 3gfbB1 VAL 85 HA 0.02 0.07 0.29 -0.75 4.13 3.74 3gfbB1 VAL 85 HB 0.00 -0.04 0.08 -0.04 2.12 2.12 3gfbB1 VAL 85 HG13 0.01 0.03 -0.03 -0.04 0.97 0.94 3gfbB1 VAL 85 HG23 0.01 -0.02 -0.18 -0.04 0.95 0.72 3gfbB1 GLY 86 H 0.02 0.55 0.28 -0.55 8.43 8.73 3gfbB1 GLY 86 HA2 0.01 0.00 0.33 -0.51 4.01 3.85 3gfbB1 GLY 86 HA3 0.00 0.11 0.60 -0.51 4.01 4.22 3gfbB1 ASP 87 H 0.01 0.41 -0.15 -0.55 8.40 8.13 3gfbB1 ASP 87 HA 0.02 0.05 0.49 -0.75 4.63 4.44 3gfbB1 ASP 87 HB2 -0.00 0.15 0.20 -0.04 2.71 3.02 3gfbB1 ASP 87 HB3 -0.02 -0.00 -0.04 -0.04 2.70 2.59 3gfbB1 TYR 88 H 0.14 0.19 0.24 -0.55 8.29 8.31 3gfbB1 TYR 88 HA 0.02 0.18 0.81 -0.75 4.56 4.81 3gfbB1 TYR 88 HB2 0.00 0.05 0.12 -0.04 3.06 3.20 3gfbB1 TYR 88 HB3 -0.01 0.03 0.21 -0.04 2.98 3.17 3gfbB1 TYR 88 HD2 0.03 0.04 -0.23 -0.04 7.15 6.96 3gfbB1 TYR 88 HE2 0.07 0.01 -0.07 -0.04 6.85 6.82 3gfbB1 ILE 89 H 0.12 0.77 0.34 -0.55 8.25 8.92 3gfbB1 ILE 89 HA -0.13 0.23 1.24 -0.75 4.18 4.76 3gfbB1 ILE 89 HB -0.06 0.09 -0.10 -0.04 1.89 1.77 3gfbB1 ILE 89 HG12 0.05 0.01 -0.20 -0.04 1.49 1.30 3gfbB1 ILE 89 HG13 0.03 -0.03 -0.48 -0.04 1.21 0.69 3gfbB1 ILE 89 HG23 -0.08 -0.03 -0.46 -0.04 0.93 0.31 3gfbB1 ILE 89 HD13 -0.00 -0.01 -0.27 -0.04 0.88 0.55 3gfbB1 SER 90 H 0.03 0.71 0.39 -0.55 8.46 9.05 3gfbB1 SER 90 HA 0.12 0.25 0.69 -0.75 4.49 4.79 3gfbB1 SER 90 HB2 0.36 0.01 0.15 -0.04 3.95 4.43 3gfbB1 SER 90 HB3 0.47 -0.06 0.19 -0.04 3.93 4.49 3gfbB1 VAL 91 H 0.15 0.17 0.22 -0.55 8.24 8.23 3gfbB1 VAL 91 HA -0.11 0.33 0.97 -0.75 4.13 4.56 3gfbB1 VAL 91 HB -0.15 -0.02 0.01 -0.04 2.12 1.93 3gfbB1 VAL 91 HG13 -0.49 0.02 -0.21 -0.04 0.97 0.25 3gfbB1 VAL 91 HG23 -0.09 0.00 -0.28 -0.04 0.95 0.54 3gfbB1 GLU 92 H -0.05 0.81 0.22 -0.55 8.60 9.03 3gfbB1 GLU 92 HA 0.37 0.00 0.80 -0.75 4.29 4.71 3gfbB1 GLU 92 HB2 -0.06 -0.02 0.07 -0.04 2.09 2.04 3gfbB1 GLU 92 HB3 -0.01 0.12 0.17 -0.04 1.99 2.22 3gfbB1 GLU 92 HG2 -0.33 0.04 -0.01 -0.04 2.34 1.99 3gfbB1 GLU 92 HG3 -0.02 0.03 -0.22 -0.04 2.34 2.09 3gfbB1 THR 93 H 0.08 0.12 0.04 -0.55 8.28 7.97 3gfbB1 THR 93 HA -0.00 0.20 0.30 -0.75 4.39 4.13 3gfbB1 THR 93 HB 0.21 -0.17 0.20 -0.04 4.32 4.52 3gfbB1 THR 93 HG23 0.17 0.03 -0.01 -0.04 1.22 1.36 3gfbB1 HIS 94 H 0.11 0.01 -0.20 -0.55 8.41 7.78 3gfbB1 HIS 94 HA 0.03 0.19 0.87 -0.75 4.63 4.97 3gfbB1 HIS 94 HB2 -0.01 -0.06 0.13 -0.04 3.26 3.29 3gfbB1 HIS 94 HB3 0.01 0.12 0.07 -0.04 3.20 3.36 3gfbB1 HIS 94 HD2 -0.00 0.13 0.12 -0.04 6.97 7.17 3gfbB1 HIS 94 HE1 -0.07 -0.04 -0.04 -0.04 7.75 7.56 3gfbB1 ILE 95 H 0.12 0.38 0.06 -0.55 8.25 8.26 3gfbB1 ILE 95 HA 0.08 0.06 0.52 -0.75 4.18 4.09 3gfbB1 ILE 95 HB 0.10 -0.08 0.17 -0.04 1.89 2.04 3gfbB1 ILE 95 HG12 0.14 -0.00 -0.02 -0.04 1.49 1.56 3gfbB1 ILE 95 HG13 0.12 0.05 -0.11 -0.04 1.21 1.24 3gfbB1 ILE 95 HG23 0.09 0.01 -0.03 -0.04 0.93 0.95 3gfbB1 ILE 95 HD13 0.29 -0.01 -0.19 -0.04 0.88 0.94 3gfbB1 VAL 96 H 0.08 0.15 0.11 -0.55 8.24 8.02 3gfbB1 VAL 96 HA 0.07 0.07 -0.27 -0.75 4.13 3.24 3gfbB1 VAL 96 HB 0.20 -0.07 0.04 -0.04 2.12 2.25 3gfbB1 VAL 96 HG13 0.12 0.07 0.04 -0.04 0.97 1.16 3gfbB1 VAL 96 HG23 0.18 0.03 0.04 -0.04 0.95 1.16 3gfbB1 CYS 97 H 0.04 0.08 -0.16 -0.55 8.50 7.91 3gfbB1 CYS 97 HA 0.03 0.07 0.44 -0.75 4.58 4.37 3gfbB1 CYS 97 HB2 0.01 0.02 0.00 -0.04 2.97 2.96 3gfbB1 CYS 97 HB3 0.00 -0.04 -0.05 -0.04 2.97 2.84 3gfbB1 GLY 98 H 0.03 -0.02 0.05 -0.55 8.43 7.94 3gfbB1 GLY 98 HA2 0.07 0.37 0.87 -0.51 4.01 4.82 3gfbB1 GLY 98 HA3 0.04 -0.00 0.33 -0.51 4.01 3.88 3gfbB1 LYS 99 H 0.03 0.14 0.11 -0.55 8.42 8.14 3gfbB1 LYS 99 HA 0.02 0.26 0.68 -0.75 4.32 4.52 3gfbB1 LYS 99 HB2 0.02 -0.02 0.10 -0.04 1.87 1.93 3gfbB1 LYS 99 HB3 0.02 0.04 0.16 -0.04 1.79 1.97 3gfbB1 LYS 99 HG2 0.02 0.05 -0.00 -0.04 1.46 1.50 3gfbB1 LYS 99 HG3 0.03 -0.01 -0.19 -0.04 1.46 1.26 3gfbB1 LYS 99 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 3gfbB1 LYS 99 HD3 0.03 0.04 -0.02 -0.04 1.68 1.69 3gfbB1 LYS 99 HE2 0.03 0.03 -0.02 -0.04 2.99 2.99 3gfbB1 LYS 99 HE3 0.03 -0.10 0.04 -0.04 2.99 2.92 3gfbB1 CYS 100 H 0.01 -0.07 -0.44 -0.55 8.50 7.46 3gfbB1 CYS 100 HA 0.05 0.15 0.51 -0.75 4.58 4.54 3gfbB1 CYS 100 HB2 -0.00 -0.07 -0.07 -0.04 2.97 2.79 3gfbB1 CYS 100 HB3 0.04 -0.04 0.04 -0.04 2.97 2.98 3gfbB1 TYR 101 H 0.19 0.18 0.15 -0.55 8.29 8.26 3gfbB1 TYR 101 HA 0.07 0.14 0.40 -0.75 4.56 4.42 3gfbB1 TYR 101 HB2 0.01 0.03 0.18 -0.04 3.06 3.24 3gfbB1 TYR 101 HB3 -0.01 -0.05 0.13 -0.04 2.98 3.01 3gfbB1 TYR 101 HD2 -0.02 -0.00 -0.08 -0.04 7.15 7.01 3gfbB1 TYR 101 HE2 -0.08 0.03 -0.02 -0.04 6.85 6.74 3gfbB1 ALA 102 H 0.12 0.05 -0.08 -0.55 8.40 7.95 3gfbB1 ALA 102 HA -0.00 0.13 0.48 -0.75 4.34 4.19 3gfbB1 ALA 102 HB3 -0.05 0.03 0.16 -0.04 1.41 1.51 3gfbB1 CYS 103 H -0.11 -0.02 -0.29 -0.55 8.50 7.54 3gfbB1 CYS 103 HA -0.70 -0.01 0.21 -0.75 4.58 3.32 3gfbB1 CYS 103 HB2 -0.12 0.04 -0.19 -0.04 2.97 2.65 3gfbB1 CYS 103 HB3 -0.36 0.12 -0.10 -0.04 2.97 2.59 3gfbB1 LYS 104 H -0.09 0.65 -0.17 -0.55 8.42 8.25 3gfbB1 LYS 104 HA -0.09 0.10 0.57 -0.75 4.32 4.15 3gfbB1 LYS 104 HB2 -0.08 0.05 -0.09 -0.04 1.87 1.71 3gfbB1 LYS 104 HB3 -0.15 -0.03 -0.04 -0.04 1.79 1.54 3gfbB1 LYS 104 HG2 -0.03 0.00 -0.01 -0.04 1.46 1.38 3gfbB1 LYS 104 HG3 -0.02 -0.04 -0.22 -0.04 1.46 1.14 3gfbB1 LYS 104 HD2 -0.03 0.01 -0.04 -0.04 1.69 1.58 3gfbB1 LYS 104 HD3 -0.06 -0.02 -0.01 -0.04 1.68 1.56 3gfbB1 LYS 104 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 3gfbB1 LYS 104 HE3 0.00 0.01 0.04 -0.04 2.99 3.00 3gfbB1 HIS 105 H -0.04 0.46 -0.16 -0.55 8.41 8.13 3gfbB1 HIS 105 HA -0.12 0.10 0.69 -0.75 4.63 4.55 3gfbB1 HIS 105 HB2 -0.17 0.09 0.14 -0.04 3.26 3.29 3gfbB1 HIS 105 HB3 -0.10 -0.03 0.05 -0.04 3.20 3.08 3gfbB1 HIS 105 HD2 -0.10 0.00 0.04 -0.04 6.97 6.87 3gfbB1 HIS 105 HE1 -1.34 -0.07 -0.01 -0.04 7.75 6.29 3gfbB1 ASN 106 H -0.17 0.12 -0.66 -0.55 8.53 7.28 3gfbB1 ASN 106 HA -0.20 0.11 0.26 -0.75 4.76 4.17 3gfbB1 ASN 106 HB2 0.08 0.32 0.33 -0.04 2.88 3.56 3gfbB1 ASN 106 HB3 0.19 -0.13 0.23 -0.04 2.79 3.04 3gfbB1 ASN 106 HD21 0.14 -0.02 -0.01 -0.04 7.03 7.10 3gfbB1 ASN 106 HD22 0.26 -0.06 0.04 -0.04 7.74 7.95 3gfbB1 ARG 107 H -0.20 0.98 0.10 -0.55 8.46 8.79 3gfbB1 ARG 107 HA 0.05 0.09 0.76 -0.75 4.34 4.48 3gfbB1 ARG 107 HB2 -0.13 -0.05 0.15 -0.04 1.90 1.83 3gfbB1 ARG 107 HB3 -0.21 -0.07 0.04 -0.04 1.80 1.51 3gfbB1 ARG 107 HG2 0.06 0.02 -0.10 -0.04 1.67 1.62 3gfbB1 ARG 107 HG3 0.01 0.05 -0.33 -0.04 1.67 1.36 3gfbB1 ARG 107 HD2 -0.09 -0.05 0.05 -0.04 3.22 3.09 3gfbB1 ARG 107 HD3 -0.06 -0.03 0.01 -0.04 3.22 3.09 3gfbB1 TYR 108 H 0.18 0.25 -0.05 -0.55 8.29 8.12 3gfbB1 TYR 108 HA -0.04 0.06 0.25 -0.75 4.56 4.07 3gfbB1 TYR 108 HB2 -0.09 -0.13 0.16 -0.04 3.06 2.96 3gfbB1 TYR 108 HB3 -0.09 0.05 0.03 -0.04 2.98 2.93 3gfbB1 TYR 108 HD2 -0.03 0.00 0.00 -0.04 7.15 7.09 3gfbB1 TYR 108 HE2 0.03 0.05 0.03 -0.04 6.85 6.92 3gfbB1 HIS 109 H 0.20 0.01 -0.03 -0.55 8.41 8.05 3gfbB1 HIS 109 HA 0.00 -0.12 0.57 -0.75 4.63 4.33 3gfbB1 HIS 109 HB2 -0.06 0.33 -0.11 -0.04 3.26 3.39 3gfbB1 HIS 109 HB3 -0.17 -0.13 -0.59 -0.04 3.20 2.27 3gfbB1 HIS 109 HD2 -0.36 -0.13 0.03 -0.04 6.97 6.47 3gfbB1 HIS 109 HE1 -0.00 0.08 -0.02 -0.04 7.75 7.76 3gfbB1 VAL 110 H -0.83 0.06 -0.45 -0.55 8.24 6.47 3gfbB1 VAL 110 HA -0.13 0.16 0.53 -0.75 4.13 3.93 3gfbB1 VAL 110 HB -0.31 0.05 -0.07 -0.04 2.12 1.75 3gfbB1 VAL 110 HG13 -0.50 -0.01 0.01 -0.04 0.97 0.43 3gfbB1 VAL 110 HG23 -0.10 -0.01 -0.02 -0.04 0.95 0.78 3gfbB1 CYS 111 H -0.04 0.39 -0.37 -0.55 8.50 7.93 3gfbB1 CYS 111 HA -0.06 0.11 0.76 -0.75 4.58 4.63 3gfbB1 CYS 111 HB2 0.01 0.25 0.13 -0.04 2.97 3.32 3gfbB1 CYS 111 HB3 0.00 -0.27 -0.02 -0.04 2.97 2.64 3gfbB1 GLN 112 H -0.02 0.05 0.03 -0.55 8.47 7.99 3gfbB1 GLN 112 HA -0.03 0.19 0.22 -0.75 4.36 4.00 3gfbB1 GLN 112 HB2 -0.01 -0.02 0.18 -0.04 2.15 2.25 3gfbB1 GLN 112 HB3 -0.02 0.07 0.07 -0.04 2.02 2.10 3gfbB1 GLN 112 HG2 -0.03 -0.09 0.03 -0.04 2.40 2.27 3gfbB1 GLN 112 HG3 -0.03 0.01 0.01 -0.04 2.39 2.34 3gfbB1 GLN 112 HE21 -0.03 0.03 -0.09 -0.04 6.97 6.83 3gfbB1 GLN 112 HE22 -0.03 -0.01 -0.05 -0.04 7.69 7.56 3gfbB1 ASN 113 H -0.02 0.48 -0.18 -0.55 8.53 8.26 3gfbB1 ASN 113 HA -0.00 0.17 0.40 -0.75 4.76 4.57 3gfbB1 ASN 113 HB2 0.01 -0.30 -0.13 -0.04 2.88 2.43 3gfbB1 ASN 113 HB3 0.02 0.09 0.09 -0.04 2.79 2.95 3gfbB1 ASN 113 HD21 0.01 0.02 0.03 -0.04 7.03 7.05 3gfbB1 ASN 113 HD22 0.01 -0.26 -0.15 -0.04 7.74 7.30 3gfbB1 THR 114 H 0.03 0.93 0.24 -0.55 8.28 8.93 3gfbB1 THR 114 HA 0.02 -0.08 0.36 -0.75 4.39 3.93 3gfbB1 THR 114 HB 0.04 0.06 -0.08 -0.04 4.32 4.30 3gfbB1 THR 114 HG23 0.05 0.08 -0.07 -0.04 1.22 1.25 3gfbB1 LYS 115 H 0.05 0.22 0.22 -0.55 8.42 8.36 3gfbB1 LYS 115 HA 0.03 0.16 0.27 -0.75 4.32 4.02 3gfbB1 LYS 115 HB2 0.06 -0.03 0.05 -0.04 1.87 1.91 3gfbB1 LYS 115 HB3 0.05 -0.02 0.12 -0.04 1.79 1.89 3gfbB1 LYS 115 HG2 0.03 0.11 -0.00 -0.04 1.46 1.55 3gfbB1 LYS 115 HG3 0.03 -0.01 0.01 -0.04 1.46 1.45 3gfbB1 LYS 115 HD2 0.01 0.17 0.11 -0.04 1.69 1.94 3gfbB1 LYS 115 HD3 0.02 -0.09 0.14 -0.04 1.68 1.71 3gfbB1 LYS 115 HE2 0.01 -0.04 0.06 -0.04 2.99 2.97 3gfbB1 LYS 115 HE3 0.00 0.04 0.08 -0.04 2.99 3.07 3gfbB1 ILE 116 H 0.06 0.18 0.14 -0.55 8.25 8.08 3gfbB1 ILE 116 HA 0.12 0.31 0.78 -0.75 4.18 4.63 3gfbB1 ILE 116 HB 0.09 -0.10 0.00 -0.04 1.89 1.84 3gfbB1 ILE 116 HG12 -0.01 -0.05 -0.52 -0.04 1.49 0.87 3gfbB1 ILE 116 HG13 -0.06 -0.03 -0.11 -0.04 1.21 0.97 3gfbB1 ILE 116 HG23 0.11 0.03 -0.11 -0.04 0.93 0.91 3gfbB1 ILE 116 HD13 -0.19 0.11 0.17 -0.04 0.88 0.93 3gfbB1 PHE 117 H 0.30 0.39 0.21 -0.55 8.34 8.69 3gfbB1 PHE 117 HA 0.06 0.14 0.47 -0.75 4.62 4.54 3gfbB1 PHE 117 HB2 0.09 0.00 0.23 -0.04 3.15 3.42 3gfbB1 PHE 117 HB3 0.12 -0.06 0.13 -0.04 3.06 3.20 3gfbB1 PHE 117 HD2 0.09 -0.07 -0.02 -0.04 7.28 7.23 3gfbB1 PHE 117 HE2 0.07 -0.05 -0.07 -0.04 7.38 7.29 3gfbB1 PHE 117 HZ 0.07 0.21 -0.03 -0.04 7.32 7.53 3gfbB1 GLY 118 H -0.25 0.53 0.03 -0.55 8.43 8.20 3gfbB1 GLY 118 HA2 -0.11 0.15 0.36 -0.51 4.01 3.91 3gfbB1 GLY 118 HA3 -0.02 0.14 0.34 -0.51 4.01 3.96 3gfbB1 VAL 119 H 0.07 0.07 -0.72 -0.55 8.24 7.11 3gfbB1 VAL 119 HA 0.15 0.12 0.44 -0.75 4.13 4.07 3gfbB1 VAL 119 HB 0.14 -0.09 -0.07 -0.04 2.12 2.05 3gfbB1 VAL 119 HG13 0.19 0.02 -0.19 -0.04 0.97 0.95 3gfbB1 VAL 119 HG23 0.29 0.01 -0.17 -0.04 0.95 1.04 3gfbB1 ASP 120 H 0.05 0.36 0.14 -0.55 8.40 8.39 3gfbB1 ASP 120 HA -0.00 0.27 0.66 -0.75 4.63 4.80 3gfbB1 ASP 120 HB2 0.03 -0.25 0.22 -0.04 2.71 2.67 3gfbB1 ASP 120 HB3 0.01 0.07 0.23 -0.04 2.70 2.96 3gfbB1 MET 121 H -0.04 0.35 -0.02 -0.55 8.47 8.21 3gfbB1 MET 121 HA -0.05 0.12 0.57 -0.75 4.52 4.41 3gfbB1 MET 121 HB2 -0.05 -0.01 0.12 -0.04 2.15 2.17 3gfbB1 MET 121 HB3 -0.01 0.18 -0.13 -0.04 2.03 2.03 3gfbB1 MET 121 HG2 -0.01 0.05 -0.16 -0.04 2.63 2.46 3gfbB1 MET 121 HG3 -0.24 0.06 -0.26 -0.04 2.56 2.08 3gfbB1 MET 121 HE3 0.06 0.04 -0.03 -0.04 2.10 2.14 3gfbB1 ASP 122 H -0.11 0.14 0.18 -0.55 8.40 8.07 3gfbB1 ASP 122 HA -0.14 0.04 0.48 -0.75 4.63 4.26 3gfbB1 ASP 122 HB2 -0.11 -0.01 0.20 -0.04 2.71 2.76 3gfbB1 ASP 122 HB3 -0.11 0.14 0.09 -0.04 2.70 2.79 3gfbB1 GLY 123 H -0.19 0.49 0.16 -0.55 8.43 8.35 3gfbB1 GLY 123 HA2 -0.57 0.07 0.64 -0.51 4.01 3.64 3gfbB1 GLY 123 HA3 -0.20 0.20 0.23 -0.51 4.01 3.74 3gfbB1 VAL 124 H -0.16 0.05 0.09 -0.55 8.24 7.68 3gfbB1 VAL 124 HA 0.09 0.28 0.41 -0.75 4.13 4.16 3gfbB1 VAL 124 HB 0.19 0.03 -0.10 -0.04 2.12 2.20 3gfbB1 VAL 124 HG13 0.41 0.02 -0.35 -0.04 0.97 1.00 3gfbB1 VAL 124 HG23 0.10 -0.00 -0.59 -0.04 0.95 0.41 3gfbB1 PHE 125 H -0.07 0.44 0.18 -0.55 8.34 8.34 3gfbB1 PHE 125 HA -0.18 0.11 0.61 -0.75 4.62 4.40 3gfbB1 PHE 125 HB2 -0.26 0.19 0.20 -0.04 3.15 3.23 3gfbB1 PHE 125 HB3 -0.63 -0.11 0.16 -0.04 3.06 2.45 3gfbB1 PHE 125 HD2 0.04 0.08 -0.11 -0.04 7.28 7.25 3gfbB1 PHE 125 HE2 0.22 0.09 -0.12 -0.04 7.38 7.53 3gfbB1 PHE 125 HZ 0.01 -0.10 0.07 -0.04 7.32 7.26 3gfbB1 ALA 126 H 0.09 0.83 -0.34 -0.55 8.40 8.43 3gfbB1 ALA 126 HA -0.24 0.23 0.60 -0.75 4.34 4.18 3gfbB1 ALA 126 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.37 3gfbB1 HIS 127 H -0.02 0.30 0.26 -0.55 8.41 8.40 3gfbB1 HIS 127 HA -0.12 0.07 0.50 -0.75 4.63 4.32 3gfbB1 HIS 127 HB2 0.09 -0.00 0.16 -0.04 3.26 3.46 3gfbB1 HIS 127 HB3 -0.25 0.02 0.07 -0.04 3.20 3.00 3gfbB1 HIS 127 HD2 -0.87 0.05 -0.20 -0.04 6.97 5.90 3gfbB1 HIS 127 HE1 0.06 -0.04 0.08 -0.04 7.75 7.79 3gfbB1 TYR 128 H 0.18 0.15 0.00 -0.55 8.29 8.07 3gfbB1 TYR 128 HA 0.18 0.28 0.90 -0.75 4.56 5.17 3gfbB1 TYR 128 HB2 0.12 -0.04 -0.04 -0.04 3.06 3.05 3gfbB1 TYR 128 HB3 0.11 0.04 0.02 -0.04 2.98 3.10 3gfbB1 TYR 128 HD2 0.15 0.00 -0.15 -0.04 7.15 7.10 3gfbB1 TYR 128 HE2 0.10 -0.02 -0.01 -0.04 6.85 6.88 3gfbB1 ALA 129 H 0.23 0.45 0.24 -0.55 8.40 8.77 3gfbB1 ALA 129 HA 0.13 0.11 0.60 -0.75 4.34 4.42 3gfbB1 ALA 129 HB3 0.19 0.03 -0.19 -0.04 1.41 1.40 3gfbB1 ILE 130 H 0.11 0.15 0.08 -0.55 8.25 8.04 3gfbB1 ILE 130 HA 0.13 0.22 0.87 -0.75 4.18 4.64 3gfbB1 ILE 130 HB 0.09 -0.00 0.08 -0.04 1.89 2.01 3gfbB1 ILE 130 HG12 0.07 -0.04 -0.14 -0.04 1.49 1.35 3gfbB1 ILE 130 HG13 0.06 0.03 -0.20 -0.04 1.21 1.06 3gfbB1 ILE 130 HG23 0.10 -0.02 -0.31 -0.04 0.93 0.66 3gfbB1 ILE 130 HD13 0.07 -0.01 -0.35 -0.04 0.88 0.55 3gfbB1 VAL 131 H 0.12 0.69 0.24 -0.55 8.24 8.74 3gfbB1 VAL 131 HA 0.27 0.21 0.81 -0.75 4.13 4.66 3gfbB1 VAL 131 HB 0.07 -0.06 -0.13 -0.04 2.12 1.97 3gfbB1 VAL 131 HG13 -0.06 0.01 -0.36 -0.04 0.97 0.52 3gfbB1 VAL 131 HG23 0.13 0.00 -0.44 -0.04 0.95 0.59 3gfbB1 PRO 132 HA 0.06 0.17 0.65 -0.51 4.44 4.81 3gfbB1 PRO 132 HB2 0.06 -0.12 -0.02 -0.04 2.28 2.16 3gfbB1 PRO 132 HB3 0.08 0.08 0.09 -0.04 2.02 2.22 3gfbB1 PRO 132 HG2 0.02 0.01 0.06 -0.04 2.03 2.08 3gfbB1 PRO 132 HG3 0.14 0.06 0.03 -0.04 2.03 2.22 3gfbB1 PRO 132 HD2 0.31 0.17 0.17 -0.04 3.68 4.29 3gfbB1 PRO 132 HD3 0.20 0.13 0.02 -0.04 3.65 3.96 3gfbB1 ALA 133 H 0.03 0.77 0.39 -0.55 8.40 9.04 3gfbB1 ALA 133 HA -0.02 0.06 0.30 -0.75 4.34 3.93 3gfbB1 ALA 133 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.37 3gfbB1 LYS 134 H 0.02 0.13 -0.11 -0.55 8.42 7.91 3gfbB1 LYS 134 HA -0.00 0.09 0.34 -0.75 4.32 4.00 3gfbB1 LYS 134 HB2 0.11 0.04 0.09 -0.04 1.87 2.07 3gfbB1 LYS 134 HB3 0.05 -0.01 0.10 -0.04 1.79 1.89 3gfbB1 LYS 134 HG2 0.06 0.02 0.03 -0.04 1.46 1.53 3gfbB1 LYS 134 HG3 0.05 -0.06 0.07 -0.04 1.46 1.48 3gfbB1 LYS 134 HD2 0.08 0.01 -0.13 -0.04 1.69 1.62 3gfbB1 LYS 134 HD3 0.09 0.02 -0.06 -0.04 1.68 1.70 3gfbB1 LYS 134 HE2 0.06 0.00 0.00 -0.04 2.99 3.01 3gfbB1 LYS 134 HE3 0.07 -0.01 -0.02 -0.04 2.99 2.98 3gfbB1 ASN 135 H 0.04 0.31 -0.65 -0.55 8.53 7.68 3gfbB1 ASN 135 HA 0.25 0.11 0.63 -0.75 4.76 5.00 3gfbB1 ASN 135 HB2 -0.01 0.15 0.02 -0.04 2.88 2.99 3gfbB1 ASN 135 HB3 -0.04 -0.00 0.11 -0.04 2.79 2.82 3gfbB1 ASN 135 HD21 0.07 -0.12 -0.03 -0.04 7.03 6.91 3gfbB1 ASN 135 HD22 0.06 0.05 -0.01 -0.04 7.74 7.80 3gfbB1 ALA 136 H -0.06 0.53 -0.22 -0.55 8.40 8.10 3gfbB1 ALA 136 HA -0.10 0.15 0.67 -0.75 4.34 4.30 3gfbB1 ALA 136 HB3 -0.09 0.01 -0.01 -0.04 1.41 1.28 3gfbB1 TRP 137 H -0.10 0.86 0.30 -0.55 7.97 8.48 3gfbB1 TRP 137 HA -0.58 0.22 1.09 -0.75 4.62 4.59 3gfbB1 TRP 137 HB2 -1.02 -0.01 -0.12 -0.04 3.23 2.05 3gfbB1 TRP 137 HB3 -0.67 -0.08 0.06 -0.04 3.23 2.49 3gfbB1 TRP 137 HD1 -0.01 -0.09 -0.23 -0.04 7.22 6.85 3gfbB1 TRP 137 HE1 0.09 -0.02 -0.10 -0.04 10.20 10.14 3gfbB1 TRP 137 HE3 -1.06 0.05 -0.02 -0.04 7.59 6.52 3gfbB1 TRP 137 HZ2 -0.21 0.05 -0.19 -0.04 7.44 7.05 3gfbB1 TRP 137 HZ3 -0.59 -0.03 -0.01 -0.04 7.13 6.46 3gfbB1 TRP 137 HH2 -1.82 -0.02 -0.08 -0.04 7.19 5.23 3gfbB1 LYS 138 H -0.84 0.15 0.09 -0.55 8.42 7.26 3gfbB1 LYS 138 HA -0.31 0.14 0.63 -0.75 4.32 4.02 3gfbB1 LYS 138 HB2 -0.54 -0.05 0.11 -0.04 1.87 1.35 3gfbB1 LYS 138 HB3 -0.28 0.09 -0.01 -0.04 1.79 1.55 3gfbB1 LYS 138 HG2 -0.20 -0.02 -0.07 -0.04 1.46 1.13 3gfbB1 LYS 138 HG3 -0.34 -0.02 -0.02 -0.04 1.46 1.03 3gfbB1 LYS 138 HD2 -0.27 -0.03 0.02 -0.04 1.69 1.37 3gfbB1 LYS 138 HD3 -0.17 -0.01 0.02 -0.04 1.68 1.48 3gfbB1 LYS 138 HE2 -0.14 -0.09 0.04 -0.04 2.99 2.76 3gfbB1 LYS 138 HE3 -0.19 0.01 0.04 -0.04 2.99 2.81 3gfbB1 ASN 139 H -0.25 0.78 0.47 -0.55 8.53 8.97 3gfbB1 ASN 139 HA -0.10 0.13 0.76 -0.75 4.76 4.79 3gfbB1 ASN 139 HB2 -0.95 0.03 -0.05 -0.04 2.88 1.88 3gfbB1 ASN 139 HB3 -0.44 0.09 0.00 -0.04 2.79 2.41 3gfbB1 ASN 139 HD21 -0.05 0.01 -0.16 -0.04 7.03 6.79 3gfbB1 ASN 139 HD22 -0.79 -0.01 -0.27 -0.04 7.74 6.63 3gfbB1 PRO 140 HA 0.04 0.08 0.64 -0.51 4.44 4.70 3gfbB1 PRO 140 HB2 0.11 -0.08 0.01 -0.04 2.28 2.28 3gfbB1 PRO 140 HB3 0.06 0.05 0.10 -0.04 2.02 2.19 3gfbB1 PRO 140 HG2 0.10 0.07 0.09 -0.04 2.03 2.24 3gfbB1 PRO 140 HG3 0.05 0.08 0.07 -0.04 2.03 2.19 3gfbB1 PRO 140 HD2 0.09 0.05 0.22 -0.04 3.68 4.00 3gfbB1 PRO 140 HD3 0.06 0.18 0.26 -0.04 3.65 4.11 3gfbB1 LYS 141 H 0.08 0.14 0.17 -0.55 8.42 8.26 3gfbB1 LYS 141 HA 0.19 0.11 0.17 -0.75 4.32 4.04 3gfbB1 LYS 141 HB2 0.03 -0.04 0.11 -0.04 1.87 1.92 3gfbB1 LYS 141 HB3 -0.02 0.03 0.06 -0.04 1.79 1.82 3gfbB1 LYS 141 HG2 0.03 -0.02 0.11 -0.04 1.46 1.53 3gfbB1 LYS 141 HG3 -0.00 0.01 0.06 -0.04 1.46 1.49 3gfbB1 LYS 141 HD2 -0.01 0.05 0.08 -0.04 1.69 1.78 3gfbB1 LYS 141 HD3 0.14 0.01 0.03 -0.04 1.68 1.82 3gfbB1 LYS 141 HE2 0.09 -0.18 0.16 -0.04 2.99 3.01 3gfbB1 LYS 141 HE3 0.04 0.01 0.09 -0.04 2.99 3.09 3gfbB1 ASP 142 H 0.09 -0.01 -0.33 -0.55 8.40 7.61 3gfbB1 ASP 142 HA 0.04 0.21 0.61 -0.75 4.63 4.73 3gfbB1 ASP 142 HB2 0.05 0.02 0.13 -0.04 2.71 2.87 3gfbB1 ASP 142 HB3 0.04 -0.03 0.02 -0.04 2.70 2.69 3gfbB1 MET 143 H 0.24 0.56 -0.37 -0.55 8.47 8.36 3gfbB1 MET 143 HA 0.18 0.12 0.66 -0.75 4.52 4.72 3gfbB1 MET 143 HB2 0.17 -0.04 0.08 -0.04 2.15 2.32 3gfbB1 MET 143 HB3 0.25 0.10 0.10 -0.04 2.03 2.44 3gfbB1 MET 143 HG2 0.24 0.02 -0.20 -0.04 2.63 2.64 3gfbB1 MET 143 HG3 0.23 -0.00 -0.02 -0.04 2.56 2.73 3gfbB1 MET 143 HE3 0.15 0.01 0.05 -0.04 2.10 2.27 3gfbB1 PRO 144 HA 0.02 0.18 0.39 -0.51 4.44 4.53 3gfbB1 PRO 144 HB2 -0.52 -0.21 0.05 -0.04 2.28 1.55 3gfbB1 PRO 144 HB3 -0.21 0.07 0.08 -0.04 2.02 1.92 3gfbB1 PRO 144 HG2 -0.19 0.02 0.08 -0.04 2.03 1.90 3gfbB1 PRO 144 HG3 -0.04 0.12 0.10 -0.04 2.03 2.16 3gfbB1 PRO 144 HD2 0.24 0.00 0.20 -0.04 3.68 4.08 3gfbB1 PRO 144 HD3 0.12 0.43 0.35 -0.04 3.65 4.51 3gfbB1 PRO 145 HA 0.29 0.07 0.43 -0.51 4.44 4.72 3gfbB1 PRO 145 HB2 0.27 0.05 -0.09 -0.04 2.28 2.47 3gfbB1 PRO 145 HB3 0.23 -0.01 -0.08 -0.04 2.02 2.12 3gfbB1 PRO 145 HG2 0.08 0.06 -0.00 -0.04 2.03 2.13 3gfbB1 PRO 145 HG3 0.14 0.10 0.01 -0.04 2.03 2.24 3gfbB1 PRO 145 HD2 0.08 0.08 0.16 -0.04 3.68 3.94 3gfbB1 PRO 145 HD3 0.03 0.24 0.18 -0.04 3.65 4.06 3gfbB1 GLU 146 H 0.04 0.17 -0.32 -0.55 8.60 7.95 3gfbB1 GLU 146 HA -0.01 0.12 0.48 -0.75 4.29 4.12 3gfbB1 GLU 146 HB2 0.05 0.01 -0.01 -0.04 2.09 2.09 3gfbB1 GLU 146 HB3 0.17 0.04 -0.01 -0.04 1.99 2.15 3gfbB1 GLU 146 HG2 -0.40 -0.00 -0.20 -0.04 2.34 1.69 3gfbB1 GLU 146 HG3 -0.03 0.06 -0.13 -0.04 2.34 2.20 3gfbB1 TYR 147 H 0.08 0.45 -0.31 -0.55 8.29 7.95 3gfbB1 TYR 147 HA 0.03 0.13 0.45 -0.75 4.56 4.42 3gfbB1 TYR 147 HB2 0.09 0.13 0.08 -0.04 3.06 3.32 3gfbB1 TYR 147 HB3 0.05 0.01 -0.03 -0.04 2.98 2.96 3gfbB1 TYR 147 HD2 0.05 0.03 -0.18 -0.04 7.15 7.01 3gfbB1 TYR 147 HE2 0.03 0.05 -0.10 -0.04 6.85 6.79 3gfbB1 ALA 148 H 0.21 0.44 -0.03 -0.55 8.40 8.47 3gfbB1 ALA 148 HA 0.15 0.03 0.19 -0.75 4.34 3.95 3gfbB1 ALA 148 HB3 0.06 0.03 -0.01 -0.04 1.41 1.45 3gfbB1 ALA 149 H 0.13 0.09 -1.32 -0.55 8.40 6.76 3gfbB1 ALA 149 HA 0.12 0.21 0.20 -0.75 4.34 4.11 3gfbB1 ALA 149 HB3 0.07 0.01 -0.25 -0.04 1.41 1.21 3gfbB1 LEU 150 H 0.08 0.72 -0.32 -0.55 8.37 8.31 3gfbB1 LEU 150 HA 0.01 0.06 0.66 -0.75 4.35 4.32 3gfbB1 LEU 150 HB2 0.03 0.15 0.05 -0.04 1.64 1.83 3gfbB1 LEU 150 HB3 -0.02 -0.11 0.14 -0.04 1.64 1.61 3gfbB1 LEU 150 HG 0.09 0.38 0.05 -0.04 1.64 2.11 3gfbB1 LEU 150 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.87 3gfbB1 LEU 150 HD23 0.01 -0.04 -0.12 -0.04 0.89 0.70 3gfbB1 GLN 151 H -0.01 0.28 -0.53 -0.55 8.47 7.67 3gfbB1 GLN 151 HA -0.19 0.08 0.09 -0.75 4.36 3.59 3gfbB1 GLN 151 HB2 0.05 0.21 0.07 -0.04 2.15 2.43 3gfbB1 GLN 151 HB3 -0.45 -0.05 -0.13 -0.04 2.02 1.35 3gfbB1 GLN 151 HG2 -0.03 -0.06 -0.15 -0.04 2.40 2.12 3gfbB1 GLN 151 HG3 0.07 0.11 -0.12 -0.04 2.39 2.41 3gfbB1 GLN 151 HE21 0.43 -0.01 -0.02 -0.04 6.97 7.33 3gfbB1 GLN 151 HE22 0.30 0.36 0.15 -0.04 7.69 8.46 3gfbB1 GLU 152 H -0.20 0.16 -0.03 -0.55 8.60 7.99 3gfbB1 GLU 152 HA -0.70 0.09 0.67 -0.75 4.29 3.60 3gfbB1 GLU 152 HB2 0.03 0.08 0.19 -0.04 2.09 2.35 3gfbB1 GLU 152 HB3 -0.02 -0.02 0.07 -0.04 1.99 1.98 3gfbB1 GLU 152 HG2 -0.13 -0.06 0.10 -0.04 2.34 2.21 3gfbB1 GLU 152 HG3 0.33 0.18 0.17 -0.04 2.34 2.99 3gfbB1 PRO 153 HA -0.10 0.04 0.41 -0.51 4.44 4.28 3gfbB1 PRO 153 HB2 -0.05 0.04 -0.04 -0.04 2.28 2.19 3gfbB1 PRO 153 HB3 -0.02 -0.06 0.03 -0.04 2.02 1.93 3gfbB1 PRO 153 HG2 -0.06 0.24 -0.03 -0.04 2.03 2.14 3gfbB1 PRO 153 HG3 -0.02 0.01 -0.00 -0.04 2.03 1.98 3gfbB1 PRO 153 HD2 -0.07 -0.03 -0.51 -0.04 3.68 3.04 3gfbB1 PRO 153 HD3 -0.00 0.07 0.05 -0.04 3.65 3.73 3gfbB1 LEU 154 H -0.17 0.47 -0.31 -0.55 8.37 7.82 3gfbB1 LEU 154 HA -0.13 -0.00 0.55 -0.75 4.35 4.02 3gfbB1 LEU 154 HB2 -0.19 0.01 0.14 -0.04 1.64 1.57 3gfbB1 LEU 154 HB3 -0.18 -0.02 -0.06 -0.04 1.64 1.33 3gfbB1 LEU 154 HG -0.11 -0.01 0.02 -0.04 1.64 1.50 3gfbB1 LEU 154 HD13 -0.09 -0.00 -0.15 -0.04 0.93 0.65 3gfbB1 LEU 154 HD23 -0.10 -0.01 -0.03 -0.04 0.89 0.70 3gfbB1 GLY 155 H -0.43 0.51 -0.26 -0.55 8.43 7.72 3gfbB1 GLY 155 HA2 -0.34 -0.01 0.47 -0.51 4.01 3.63 3gfbB1 GLY 155 HA3 -0.47 0.02 0.29 -0.51 4.01 3.33 3gfbB1 ASN 156 H -0.18 0.30 -0.08 -0.55 8.53 8.03 3gfbB1 ASN 156 HA -0.08 0.12 0.49 -0.75 4.76 4.54 3gfbB1 ASN 156 HB2 -0.04 0.15 0.10 -0.04 2.88 3.04 3gfbB1 ASN 156 HB3 -0.00 -0.02 -0.09 -0.04 2.79 2.63 3gfbB1 ASN 156 HD21 -0.11 -0.10 -0.06 -0.04 7.03 6.72 3gfbB1 ASN 156 HD22 -0.09 0.16 -0.04 -0.04 7.74 7.74 3gfbB1 ALA 157 H -0.06 0.47 -0.21 -0.55 8.40 8.05 3gfbB1 ALA 157 HA 0.18 0.02 0.45 -0.75 4.34 4.23 3gfbB1 ALA 157 HB3 -0.04 0.04 -0.08 -0.04 1.41 1.29 3gfbB1 VAL 158 H -0.10 0.38 -0.36 -0.55 8.24 7.60 3gfbB1 VAL 158 HA -0.07 0.08 0.40 -0.75 4.13 3.79 3gfbB1 VAL 158 HB -0.15 0.08 0.18 -0.04 2.12 2.18 3gfbB1 VAL 158 HG13 -0.12 -0.01 -0.18 -0.04 0.97 0.62 3gfbB1 VAL 158 HG23 -0.10 0.01 -0.09 -0.04 0.95 0.73 3gfbB1 ASP 159 H -0.12 0.55 -0.00 -0.55 8.40 8.28 3gfbB1 ASP 159 HA -0.19 0.07 0.35 -0.75 4.63 4.11 3gfbB1 ASP 159 HB2 -0.08 0.16 0.14 -0.04 2.71 2.88 3gfbB1 ASP 159 HB3 -0.06 -0.01 -0.07 -0.04 2.70 2.52 3gfbB1 THR 160 H -0.06 0.13 -0.82 -0.55 8.28 6.98 3gfbB1 THR 160 HA -0.13 0.04 0.43 -0.75 4.39 3.98 3gfbB1 THR 160 HB -0.02 0.01 0.06 -0.04 4.32 4.33 3gfbB1 THR 160 HG23 -0.52 -0.03 -0.21 -0.04 1.22 0.42 3gfbB1 VAL 161 H 0.01 0.61 0.05 -0.55 8.24 8.36 3gfbB1 VAL 161 HA -0.01 -0.02 0.39 -0.75 4.13 3.74 3gfbB1 VAL 161 HB -0.02 0.03 0.14 -0.04 2.12 2.24 3gfbB1 VAL 161 HG13 -0.01 -0.01 -0.22 -0.04 0.97 0.69 3gfbB1 VAL 161 HG23 0.07 -0.01 0.08 -0.04 0.95 1.05 3gfbB1 LEU 162 H -0.08 0.60 -0.37 -0.55 8.37 7.97 3gfbB1 LEU 162 HA -0.07 0.33 0.60 -0.75 4.35 4.46 3gfbB1 LEU 162 HB2 -0.10 0.08 0.03 -0.04 1.64 1.61 3gfbB1 LEU 162 HB3 -0.08 -0.06 0.09 -0.04 1.64 1.54 3gfbB1 LEU 162 HG -0.05 -0.10 -0.20 -0.04 1.64 1.25 3gfbB1 LEU 162 HD13 -0.05 -0.03 -0.05 -0.04 0.93 0.76 3gfbB1 LEU 162 HD23 -0.03 0.03 -0.11 -0.04 0.89 0.74 3gfbB1 ALA 163 H -0.15 0.34 -0.51 -0.55 8.40 7.53 3gfbB1 ALA 163 HA -0.24 0.00 0.59 -0.75 4.34 3.94 3gfbB1 ALA 163 HB3 -0.34 0.07 0.07 -0.04 1.41 1.16 3gfbB1 GLY 164 H -0.13 0.30 -0.17 -0.55 8.43 7.89 3gfbB1 GLY 164 HA2 -0.08 0.04 0.03 -0.51 4.01 3.49 3gfbB1 GLY 164 HA3 -0.06 0.04 0.39 -0.51 4.01 3.87 3gfbB1 PRO 165 HA -0.02 -0.02 0.41 -0.51 4.44 4.30 3gfbB1 PRO 165 HB2 0.00 0.07 -0.01 -0.04 2.28 2.30 3gfbB1 PRO 165 HB3 -0.00 -0.03 0.09 -0.04 2.02 2.04 3gfbB1 PRO 165 HG2 0.01 0.09 0.04 -0.04 2.03 2.13 3gfbB1 PRO 165 HG3 0.01 0.02 0.05 -0.04 2.03 2.06 3gfbB1 PRO 165 HD2 -0.00 0.11 0.18 -0.04 3.68 3.93 3gfbB1 PRO 165 HD3 -0.01 0.08 0.12 -0.04 3.65 3.80 3gfbB1 ILE 166 H -0.00 -0.06 0.20 -0.55 8.25 7.84 3gfbB1 ILE 166 HA 0.01 0.19 0.59 -0.75 4.18 4.22 3gfbB1 ILE 166 HB -0.01 0.20 -0.20 -0.04 1.89 1.84 3gfbB1 ILE 166 HG12 0.02 -0.10 0.09 -0.04 1.49 1.47 3gfbB1 ILE 166 HG13 0.02 0.04 0.07 -0.04 1.21 1.29 3gfbB1 ILE 166 HG23 -0.00 -0.02 -0.17 -0.04 0.93 0.70 3gfbB1 ILE 166 HD13 0.02 -0.01 -0.02 -0.04 0.88 0.83 3gfbB1 ALA 167 H 0.01 -0.11 0.14 -0.55 8.40 7.89 3gfbB1 ALA 167 HA 0.02 0.21 0.30 -0.75 4.34 4.12 3gfbB1 ALA 167 HB3 0.01 -0.02 0.11 -0.04 1.41 1.47 3gfbB1 GLY 168 H 0.05 0.90 0.32 -0.55 8.43 9.15 3gfbB1 GLY 168 HA2 0.08 0.02 0.39 -0.51 4.01 3.99 3gfbB1 GLY 168 HA3 0.04 -0.02 0.47 -0.51 4.01 3.99 3gfbB1 ARG 169 H 0.05 0.41 -0.12 -0.55 8.46 8.26 3gfbB1 ARG 169 HA 0.04 0.16 0.91 -0.75 4.34 4.69 3gfbB1 ARG 169 HB2 0.03 0.11 -0.03 -0.04 1.90 1.97 3gfbB1 ARG 169 HB3 0.03 -0.02 -0.25 -0.04 1.80 1.52 3gfbB1 ARG 169 HG2 0.03 -0.01 -0.18 -0.04 1.67 1.47 3gfbB1 ARG 169 HG3 0.03 0.11 -0.56 -0.04 1.67 1.21 3gfbB1 ARG 169 HD2 0.02 0.18 -0.34 -0.04 3.22 3.03 3gfbB1 ARG 169 HD3 0.02 0.01 -0.17 -0.04 3.22 3.04 3gfbB1 SER 170 H 0.03 0.15 0.16 -0.55 8.46 8.26 3gfbB1 SER 170 HA -0.02 0.11 0.00 -0.75 4.49 3.84 3gfbB1 SER 170 HB2 -0.03 -0.01 0.08 -0.04 3.95 3.95 3gfbB1 SER 170 HB3 -0.02 0.14 0.09 -0.04 3.93 4.10 3gfbB1 THR 171 H 0.01 0.62 0.37 -0.55 8.28 8.73 3gfbB1 THR 171 HA 0.06 0.15 0.93 -0.75 4.39 4.77 3gfbB1 THR 171 HB 0.04 -0.12 0.13 -0.04 4.32 4.33 3gfbB1 THR 171 HG23 0.06 -0.04 -0.25 -0.04 1.22 0.95 3gfbB1 LEU 172 H 0.12 0.68 0.33 -0.55 8.37 8.96 3gfbB1 LEU 172 HA 0.10 0.26 0.99 -0.75 4.35 4.95 3gfbB1 LEU 172 HB2 0.08 0.01 0.02 -0.04 1.64 1.71 3gfbB1 LEU 172 HB3 0.20 0.04 0.16 -0.04 1.64 2.00 3gfbB1 LEU 172 HG 0.27 -0.10 -0.49 -0.04 1.64 1.28 3gfbB1 LEU 172 HD13 0.08 0.04 -0.10 -0.04 0.93 0.90 3gfbB1 LEU 172 HD23 -0.09 -0.02 -0.11 -0.04 0.89 0.63 3gfbB1 ILE 173 H 0.11 0.63 0.29 -0.55 8.25 8.73 3gfbB1 ILE 173 HA 0.18 0.24 0.93 -0.75 4.18 4.78 3gfbB1 ILE 173 HB 0.06 -0.02 0.07 -0.04 1.89 1.95 3gfbB1 ILE 173 HG12 0.20 0.02 -0.05 -0.04 1.49 1.62 3gfbB1 ILE 173 HG13 0.09 -0.00 -0.23 -0.04 1.21 1.02 3gfbB1 ILE 173 HG23 0.14 -0.02 -0.16 -0.04 0.93 0.85 3gfbB1 ILE 173 HD13 -0.00 0.02 -0.21 -0.04 0.88 0.64 3gfbB1 THR 174 H 0.22 0.51 0.32 -0.55 8.28 8.78 3gfbB1 THR 174 HA 0.11 0.25 1.32 -0.75 4.39 5.31 3gfbB1 THR 174 HB 0.15 -0.06 0.12 -0.04 4.32 4.50 3gfbB1 THR 174 HG23 0.20 0.03 -0.03 -0.04 1.22 1.39 3gfbB1 GLY 175 H 0.03 0.61 0.13 -0.55 8.43 8.66 3gfbB1 GLY 175 HA2 0.00 -0.02 0.46 -0.51 4.01 3.94 3gfbB1 GLY 175 HA3 0.07 0.03 0.90 -0.51 4.01 4.50 3gfbB1 ALA 176 H -0.05 0.11 0.02 -0.55 8.40 7.93 3gfbB1 ALA 176 HA -0.13 0.22 0.56 -0.75 4.34 4.23 3gfbB1 ALA 176 HB3 -0.10 0.02 0.04 -0.04 1.41 1.32 3gfbB1 GLY 177 H -0.06 -0.01 -0.16 -0.55 8.43 7.66 3gfbB1 GLY 177 HA2 -0.04 0.28 0.70 -0.51 4.01 4.44 3gfbB1 GLY 177 HA3 -0.03 0.03 0.35 -0.51 4.01 3.85 3gfbB1 PRO 178 HA -0.08 0.09 0.39 -0.51 4.44 4.33 3gfbB1 PRO 178 HB2 -0.04 -0.05 0.02 -0.04 2.28 2.16 3gfbB1 PRO 178 HB3 -0.04 0.12 -0.07 -0.04 2.02 1.99 3gfbB1 PRO 178 HG2 -0.02 -0.09 0.12 -0.04 2.03 2.01 3gfbB1 PRO 178 HG3 -0.02 0.20 0.08 -0.04 2.03 2.25 3gfbB1 PRO 178 HD2 -0.02 0.05 0.28 -0.04 3.68 3.95 3gfbB1 PRO 178 HD3 -0.02 0.39 0.15 -0.04 3.65 4.12 3gfbB1 LEU 179 H -0.05 0.10 -0.16 -0.55 8.37 7.71 3gfbB1 LEU 179 HA -0.10 0.12 0.49 -0.75 4.35 4.10 3gfbB1 LEU 179 HB2 0.06 -0.02 0.07 -0.04 1.64 1.71 3gfbB1 LEU 179 HB3 0.16 0.08 -0.03 -0.04 1.64 1.82 3gfbB1 LEU 179 HG -0.01 -0.08 -0.02 -0.04 1.64 1.49 3gfbB1 LEU 179 HD13 0.02 0.01 -0.00 -0.04 0.93 0.91 3gfbB1 LEU 179 HD23 0.01 0.02 0.00 -0.04 0.89 0.88 3gfbB1 GLY 180 H -0.22 0.02 -0.32 -0.55 8.43 7.36 3gfbB1 GLY 180 HA2 -1.52 0.05 0.33 -0.51 4.01 2.36 3gfbB1 GLY 180 HA3 -0.38 0.17 0.24 -0.51 4.01 3.53 3gfbB1 LEU 181 H -0.23 0.42 -0.35 -0.55 8.37 7.67 3gfbB1 LEU 181 HA -0.17 0.06 0.34 -0.75 4.35 3.82 3gfbB1 LEU 181 HB2 -0.13 0.01 0.01 -0.04 1.64 1.49 3gfbB1 LEU 181 HB3 -0.12 0.03 -0.11 -0.04 1.64 1.40 3gfbB1 LEU 181 HG -0.14 0.03 -0.31 -0.04 1.64 1.18 3gfbB1 LEU 181 HD13 -0.12 -0.01 -0.13 -0.04 0.93 0.63 3gfbB1 LEU 181 HD23 -0.14 0.02 -0.24 -0.04 0.89 0.50 3gfbB1 LEU 182 H -0.18 0.42 -0.08 -0.55 8.37 7.98 3gfbB1 LEU 182 HA -0.12 0.04 0.44 -0.75 4.35 3.95 3gfbB1 LEU 182 HB2 -0.15 0.13 0.10 -0.04 1.64 1.68 3gfbB1 LEU 182 HB3 -0.11 -0.03 0.00 -0.04 1.64 1.46 3gfbB1 LEU 182 HG -0.10 0.12 0.05 -0.04 1.64 1.66 3gfbB1 LEU 182 HD13 -0.08 -0.03 -0.19 -0.04 0.93 0.59 3gfbB1 LEU 182 HD23 -0.09 -0.00 -0.04 -0.04 0.89 0.72 3gfbB1 GLY 183 H -0.42 0.38 -0.41 -0.55 8.43 7.43 3gfbB1 GLY 183 HA2 -0.07 0.00 0.30 -0.51 4.01 3.73 3gfbB1 GLY 183 HA3 -0.61 0.04 0.27 -0.51 4.01 3.19 3gfbB1 ILE 184 H -0.23 0.50 -0.09 -0.55 8.25 7.89 3gfbB1 ILE 184 HA -0.05 0.01 0.38 -0.75 4.18 3.77 3gfbB1 ILE 184 HB -0.10 0.16 0.08 -0.04 1.89 1.98 3gfbB1 ILE 184 HG12 -0.07 -0.07 -0.02 -0.04 1.49 1.29 3gfbB1 ILE 184 HG13 -0.17 0.42 0.15 -0.04 1.21 1.57 3gfbB1 ILE 184 HG23 -0.04 -0.01 -0.23 -0.04 0.93 0.61 3gfbB1 ILE 184 HD13 -0.09 -0.03 -0.00 -0.04 0.88 0.72 3gfbB1 ALA 185 H -0.11 0.51 -0.20 -0.55 8.40 8.06 3gfbB1 ALA 185 HA -0.06 0.11 0.54 -0.75 4.34 4.19 3gfbB1 ALA 185 HB3 -0.09 -0.04 0.04 -0.04 1.41 1.29 3gfbB1 VAL 186 H -0.08 0.72 -0.04 -0.55 8.24 8.30 3gfbB1 VAL 186 HA -0.05 -0.01 0.36 -0.75 4.13 3.67 3gfbB1 VAL 186 HB -0.04 0.11 0.03 -0.04 2.12 2.18 3gfbB1 VAL 186 HG13 -0.04 -0.02 -0.09 -0.04 0.97 0.78 3gfbB1 VAL 186 HG23 -0.08 0.00 -0.07 -0.04 0.95 0.76 3gfbB1 ALA 187 H -0.03 0.28 -0.54 -0.55 8.40 7.56 3gfbB1 ALA 187 HA -0.00 0.06 0.00 -0.75 4.34 3.64 3gfbB1 ALA 187 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 3gfbB1 LYS 188 H -0.01 0.52 0.05 -0.55 8.42 8.43 3gfbB1 LYS 188 HA 0.03 0.08 0.76 -0.75 4.32 4.44 3gfbB1 LYS 188 HB2 -0.02 0.08 0.18 -0.04 1.87 2.07 3gfbB1 LYS 188 HB3 0.00 0.01 0.08 -0.04 1.79 1.83 3gfbB1 LYS 188 HG2 -0.01 0.09 0.02 -0.04 1.46 1.53 3gfbB1 LYS 188 HG3 -0.00 0.06 -0.07 -0.04 1.46 1.40 3gfbB1 LYS 188 HD2 0.05 0.04 0.10 -0.04 1.69 1.83 3gfbB1 LYS 188 HD3 0.04 -0.17 0.01 -0.04 1.68 1.52 3gfbB1 LYS 188 HE2 0.04 0.31 0.11 -0.04 2.99 3.41 3gfbB1 LYS 188 HE3 0.04 -0.01 0.08 -0.04 2.99 3.06 3gfbB1 ALA 189 H -0.02 0.42 -0.25 -0.55 8.40 8.00 3gfbB1 ALA 189 HA -0.01 0.04 0.36 -0.75 4.34 3.97 3gfbB1 ALA 189 HB3 -0.03 0.00 -0.05 -0.04 1.41 1.29 3gfbB1 SER 190 H -0.01 0.62 -0.12 -0.55 8.46 8.40 3gfbB1 SER 190 HA -0.00 0.07 0.72 -0.75 4.49 4.52 3gfbB1 SER 190 HB2 -0.00 0.05 0.02 -0.04 3.95 3.97 3gfbB1 SER 190 HB3 -0.01 -0.13 0.09 -0.04 3.93 3.84 3gfbB1 GLY 191 H 0.01 0.50 -0.44 -0.55 8.43 7.96 3gfbB1 GLY 191 HA2 0.02 0.05 0.28 -0.51 4.01 3.85 3gfbB1 GLY 191 HA3 0.02 -0.02 0.42 -0.51 4.01 3.92 3gfbB1 ALA 192 H 0.04 0.51 -0.05 -0.55 8.40 8.35 3gfbB1 ALA 192 HA 0.06 0.12 0.45 -0.75 4.34 4.21 3gfbB1 ALA 192 HB3 0.04 -0.02 -0.06 -0.04 1.41 1.33 3gfbB1 TYR 193 H 0.11 0.18 -0.18 -0.55 8.29 7.85 3gfbB1 TYR 193 HA 0.04 -0.19 0.11 -0.75 4.56 3.76 3gfbB1 TYR 193 HB2 0.02 0.20 0.04 -0.04 3.06 3.27 3gfbB1 TYR 193 HB3 0.02 -0.01 -0.09 -0.04 2.98 2.86 3gfbB1 TYR 193 HD2 0.02 0.03 -0.15 -0.04 7.15 7.01 3gfbB1 TYR 193 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.79 3gfbB1 PRO 194 HA -0.53 0.07 0.35 -0.51 4.44 3.82 3gfbB1 PRO 194 HB2 0.03 -0.01 -0.15 -0.04 2.28 2.11 3gfbB1 PRO 194 HB3 -0.57 0.06 0.04 -0.04 2.02 1.52 3gfbB1 PRO 194 HG2 -0.15 -0.03 0.06 -0.04 2.03 1.87 3gfbB1 PRO 194 HG3 -0.18 0.07 0.03 -0.04 2.03 1.91 3gfbB1 PRO 194 HD2 -0.14 0.10 0.46 -0.04 3.68 4.06 3gfbB1 PRO 194 HD3 -0.44 0.12 0.02 -0.04 3.65 3.30 3gfbB1 VAL 195 H -0.01 0.21 0.10 -0.55 8.24 7.98 3gfbB1 VAL 195 HA 0.03 0.31 0.84 -0.75 4.13 4.56 3gfbB1 VAL 195 HB 0.03 -0.04 0.22 -0.04 2.12 2.28 3gfbB1 VAL 195 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.78 3gfbB1 VAL 195 HG23 0.03 0.05 -0.11 -0.04 0.95 0.88 3gfbB1 ILE 196 H 0.07 0.82 0.29 -0.55 8.25 8.88 3gfbB1 ILE 196 HA 0.23 0.22 0.61 -0.75 4.18 4.49 3gfbB1 ILE 196 HB 0.09 -0.03 0.15 -0.04 1.89 2.05 3gfbB1 ILE 196 HG12 -0.03 -0.01 -0.13 -0.04 1.49 1.28 3gfbB1 ILE 196 HG13 0.04 0.05 -0.18 -0.04 1.21 1.07 3gfbB1 ILE 196 HG23 0.25 -0.03 -0.24 -0.04 0.93 0.87 3gfbB1 ILE 196 HD13 -0.05 -0.01 -0.10 -0.04 0.88 0.68 3gfbB1 VAL 197 H 0.09 0.81 0.54 -0.55 8.24 9.13 3gfbB1 VAL 197 HA 0.04 0.26 1.24 -0.75 4.13 4.92 3gfbB1 VAL 197 HB -0.00 0.01 0.16 -0.04 2.12 2.24 3gfbB1 VAL 197 HG13 -0.04 -0.03 -0.23 -0.04 0.97 0.63 3gfbB1 VAL 197 HG23 -0.00 0.02 -0.15 -0.04 0.95 0.78 3gfbB1 SER 198 H 0.02 0.69 0.32 -0.55 8.46 8.95 3gfbB1 SER 198 HA -0.11 0.26 1.02 -0.75 4.49 4.91 3gfbB1 SER 198 HB2 -0.02 0.05 0.03 -0.04 3.95 3.97 3gfbB1 SER 198 HB3 0.02 -0.10 0.28 -0.04 3.93 4.09 3gfbB1 GLU 199 H -0.12 0.73 0.29 -0.55 8.60 8.96 3gfbB1 GLU 199 HA -0.11 0.05 0.89 -0.75 4.29 4.37 3gfbB1 GLU 199 HB2 -0.07 -0.14 -0.24 -0.04 2.09 1.60 3gfbB1 GLU 199 HB3 -0.09 0.11 -0.08 -0.04 1.99 1.89 3gfbB1 GLU 199 HG2 -0.08 0.05 -0.20 -0.04 2.34 2.06 3gfbB1 GLU 199 HG3 -0.09 0.26 -0.22 -0.04 2.34 2.25 3gfbB1 PRO 200 HA -0.39 0.05 0.76 -0.51 4.44 4.35 3gfbB1 PRO 200 HB2 -0.34 0.05 0.04 -0.04 2.28 1.99 3gfbB1 PRO 200 HB3 -1.40 0.04 0.09 -0.04 2.02 0.70 3gfbB1 PRO 200 HG2 -0.40 0.07 0.09 -0.04 2.03 1.76 3gfbB1 PRO 200 HG3 -0.96 0.03 0.05 -0.04 2.03 1.11 3gfbB1 PRO 200 HD2 -0.17 0.05 0.27 -0.04 3.68 3.79 3gfbB1 PRO 200 HD3 -0.20 0.13 0.22 -0.04 3.65 3.75 3gfbB1 SER 201 H -0.11 0.06 0.05 -0.55 8.46 7.92 3gfbB1 SER 201 HA 0.00 0.09 0.54 -0.75 4.49 4.37 3gfbB1 SER 201 HB2 0.03 0.14 0.18 -0.04 3.95 4.25 3gfbB1 SER 201 HB3 -0.01 -0.02 0.15 -0.04 3.93 4.01 3gfbB1 GLU 202 H 0.04 0.20 0.24 -0.55 8.60 8.53 3gfbB1 GLU 202 HA -0.01 0.16 0.55 -0.75 4.29 4.24 3gfbB1 GLU 202 HB2 0.02 0.07 0.11 -0.04 2.09 2.25 3gfbB1 GLU 202 HB3 0.05 -0.01 0.13 -0.04 1.99 2.12 3gfbB1 GLU 202 HG2 0.06 0.02 -0.28 -0.04 2.34 2.09 3gfbB1 GLU 202 HG3 0.02 0.00 0.03 -0.04 2.34 2.36 3gfbB1 PHE 203 H 0.19 0.08 -0.00 -0.55 8.34 8.05 3gfbB1 PHE 203 HA -0.00 0.14 0.42 -0.75 4.62 4.41 3gfbB1 PHE 203 HB2 0.00 0.03 0.12 -0.04 3.15 3.27 3gfbB1 PHE 203 HB3 -0.00 -0.04 0.16 -0.04 3.06 3.14 3gfbB1 PHE 203 HD2 0.00 0.10 0.04 -0.04 7.28 7.38 3gfbB1 PHE 203 HE2 0.02 -0.04 -0.42 -0.04 7.38 6.90 3gfbB1 PHE 203 HZ 0.07 -0.02 -0.13 -0.04 7.32 7.21 3gfbB1 ARG 204 H 0.02 0.00 -0.27 -0.55 8.46 7.66 3gfbB1 ARG 204 HA -0.34 0.12 0.32 -0.75 4.34 3.68 3gfbB1 ARG 204 HB2 -0.05 -0.08 0.02 -0.04 1.90 1.75 3gfbB1 ARG 204 HB3 -0.10 0.07 0.01 -0.04 1.80 1.74 3gfbB1 ARG 204 HG2 -0.14 0.13 0.03 -0.04 1.67 1.65 3gfbB1 ARG 204 HG3 0.01 -0.01 0.01 -0.04 1.67 1.64 3gfbB1 ARG 204 HD2 0.02 -0.09 0.05 -0.04 3.22 3.16 3gfbB1 ARG 204 HD3 -0.04 -0.11 -0.16 -0.04 3.22 2.88 3gfbB1 ARG 205 H -0.07 0.27 -0.39 -0.55 8.46 7.72 3gfbB1 ARG 205 HA -0.08 0.04 0.52 -0.75 4.34 4.06 3gfbB1 ARG 205 HB2 -0.04 0.07 0.09 -0.04 1.90 1.97 3gfbB1 ARG 205 HB3 -0.05 -0.01 0.00 -0.04 1.80 1.70 3gfbB1 ARG 205 HG2 -0.08 -0.13 -0.03 -0.04 1.67 1.39 3gfbB1 ARG 205 HG3 -0.08 0.24 -0.11 -0.04 1.67 1.69 3gfbB1 ARG 205 HD2 -0.07 -0.08 -0.20 -0.04 3.22 2.83 3gfbB1 ARG 205 HD3 -0.11 0.17 -0.20 -0.04 3.22 3.05 3gfbB1 LYS 206 H -0.09 0.43 -0.37 -0.55 8.42 7.83 3gfbB1 LYS 206 HA -0.05 0.08 0.56 -0.75 4.32 4.16 3gfbB1 LYS 206 HB2 -0.01 -0.00 0.11 -0.04 1.87 1.92 3gfbB1 LYS 206 HB3 -0.06 0.23 0.18 -0.04 1.79 2.10 3gfbB1 LYS 206 HG2 -0.04 -0.01 -0.04 -0.04 1.46 1.33 3gfbB1 LYS 206 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.44 3gfbB1 LYS 206 HD2 0.03 -0.03 -0.00 -0.04 1.69 1.65 3gfbB1 LYS 206 HD3 0.07 0.00 0.03 -0.04 1.68 1.73 3gfbB1 LYS 206 HE2 0.00 0.01 -0.08 -0.04 2.99 2.88 3gfbB1 LYS 206 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.96 3gfbB1 LEU 207 H -0.22 0.18 -0.27 -0.55 8.37 7.50 3gfbB1 LEU 207 HA -0.16 0.12 0.42 -0.75 4.35 3.98 3gfbB1 LEU 207 HB2 -0.34 0.01 0.05 -0.04 1.64 1.31 3gfbB1 LEU 207 HB3 -0.22 -0.01 -0.10 -0.04 1.64 1.27 3gfbB1 LEU 207 HG -0.92 0.04 -0.14 -0.04 1.64 0.57 3gfbB1 LEU 207 HD13 -0.43 -0.02 -0.16 -0.04 0.93 0.27 3gfbB1 LEU 207 HD23 -0.16 0.03 -0.03 -0.04 0.89 0.68 3gfbB1 ALA 208 H -0.14 0.47 -0.13 -0.55 8.40 8.05 3gfbB1 ALA 208 HA -0.10 0.02 0.48 -0.75 4.34 3.99 3gfbB1 ALA 208 HB3 -0.08 0.04 0.09 -0.04 1.41 1.42 3gfbB1 LYS 209 H -0.07 0.33 -0.33 -0.55 8.42 7.80 3gfbB1 LYS 209 HA -0.04 0.12 0.30 -0.75 4.32 3.95 3gfbB1 LYS 209 HB2 -0.04 0.10 0.13 -0.04 1.87 2.02 3gfbB1 LYS 209 HB3 -0.04 0.06 0.02 -0.04 1.79 1.79 3gfbB1 LYS 209 HG2 -0.02 -0.05 -0.03 -0.04 1.46 1.31 3gfbB1 LYS 209 HG3 -0.03 0.09 0.01 -0.04 1.46 1.49 3gfbB1 LYS 209 HD2 -0.03 0.00 -0.16 -0.04 1.69 1.46 3gfbB1 LYS 209 HD3 -0.01 -0.07 -0.05 -0.04 1.68 1.51 3gfbB1 LYS 209 HE2 -0.04 -0.07 -0.20 -0.04 2.99 2.65 3gfbB1 LYS 209 HE3 -0.02 -0.06 -0.04 -0.04 2.99 2.83 3gfbB1 LYS 210 H -0.06 0.24 -0.35 -0.55 8.42 7.70 3gfbB1 LYS 210 HA -0.04 0.05 0.51 -0.75 4.32 4.10 3gfbB1 LYS 210 HB2 -0.07 0.16 0.23 -0.04 1.87 2.16 3gfbB1 LYS 210 HB3 -0.06 0.01 -0.06 -0.04 1.79 1.64 3gfbB1 LYS 210 HG2 -0.03 -0.02 0.01 -0.04 1.46 1.38 3gfbB1 LYS 210 HG3 -0.03 -0.03 0.04 -0.04 1.46 1.40 3gfbB1 LYS 210 HD2 -0.05 0.01 0.00 -0.04 1.69 1.62 3gfbB1 LYS 210 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.57 3gfbB1 LYS 210 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.94 3gfbB1 LYS 210 HE3 -0.02 -0.03 -0.06 -0.04 2.99 2.84 3gfbB1 VAL 211 H -0.07 0.46 -0.13 -0.55 8.24 7.95 3gfbB1 VAL 211 HA -0.05 0.04 0.57 -0.75 4.13 3.93 3gfbB1 VAL 211 HB -0.07 0.01 0.12 -0.04 2.12 2.13 3gfbB1 VAL 211 HG13 -0.07 0.05 -0.03 -0.04 0.97 0.87 3gfbB1 VAL 211 HG23 -0.09 0.17 0.05 -0.04 0.95 1.04 3gfbB1 GLY 212 H -0.04 0.26 -0.23 -0.55 8.43 7.87 3gfbB1 GLY 212 HA2 -0.03 0.09 0.16 -0.51 4.01 3.73 3gfbB1 GLY 212 HA3 -0.02 0.11 0.76 -0.51 4.01 4.35 3gfbB1 ALA 213 H -0.04 0.28 0.10 -0.55 8.40 8.20 3gfbB1 ALA 213 HA -0.00 0.01 0.56 -0.75 4.34 4.16 3gfbB1 ALA 213 HB3 -0.01 -0.03 -0.13 -0.04 1.41 1.19 3gfbB1 ASP 214 H 0.01 0.52 0.37 -0.55 8.40 8.75 3gfbB1 ASP 214 HA -0.12 0.20 0.71 -0.75 4.63 4.67 3gfbB1 ASP 214 HB2 -0.06 -0.08 0.04 -0.04 2.71 2.57 3gfbB1 ASP 214 HB3 -0.21 -0.01 0.10 -0.04 2.70 2.54 3gfbB1 TYR 215 H 0.12 0.47 0.14 -0.55 8.29 8.47 3gfbB1 TYR 215 HA 0.09 0.13 0.52 -0.75 4.56 4.54 3gfbB1 TYR 215 HB2 0.18 -0.12 -0.02 -0.04 3.06 3.05 3gfbB1 TYR 215 HB3 0.37 0.03 -0.06 -0.04 2.98 3.28 3gfbB1 TYR 215 HD2 0.00 -0.06 -0.13 -0.04 7.15 6.92 3gfbB1 TYR 215 HE2 -0.11 -0.02 -0.03 -0.04 6.85 6.65 3gfbB1 VAL 216 H 0.14 0.24 0.13 -0.55 8.24 8.20 3gfbB1 VAL 216 HA -0.00 0.25 0.89 -0.75 4.13 4.51 3gfbB1 VAL 216 HB -0.05 -0.02 0.14 -0.04 2.12 2.15 3gfbB1 VAL 216 HG13 -0.01 0.05 -0.12 -0.04 0.97 0.85 3gfbB1 VAL 216 HG23 -0.02 -0.00 -0.07 -0.04 0.95 0.82 3gfbB1 VAL 217 H -0.20 0.72 0.45 -0.55 8.24 8.66 3gfbB1 VAL 217 HA -0.45 0.15 0.76 -0.75 4.13 3.84 3gfbB1 VAL 217 HB -1.87 0.05 -0.21 -0.04 2.12 0.05 3gfbB1 VAL 217 HG13 -0.31 -0.00 -0.13 -0.04 0.97 0.48 3gfbB1 VAL 217 HG23 -0.67 0.01 -0.16 -0.04 0.95 0.09 3gfbB1 ASN 218 H -0.17 0.17 0.10 -0.55 8.53 8.08 3gfbB1 ASN 218 HA -0.16 0.36 0.89 -0.75 4.76 5.09 3gfbB1 ASN 218 HB2 -0.08 0.11 0.16 -0.04 2.88 3.04 3gfbB1 ASN 218 HB3 -0.05 -0.09 0.30 -0.04 2.79 2.90 3gfbB1 ASN 218 HD21 0.03 0.06 0.05 -0.04 7.03 7.13 3gfbB1 ASN 218 HD22 0.00 0.04 0.08 -0.04 7.74 7.83 3gfbB1 PRO 219 HA 0.00 0.28 0.39 -0.51 4.44 4.61 3gfbB1 PRO 219 HB2 0.10 0.03 -0.04 -0.04 2.28 2.33 3gfbB1 PRO 219 HB3 -0.02 0.01 0.02 -0.04 2.02 1.99 3gfbB1 PRO 219 HG2 -0.36 0.02 -0.09 -0.04 2.03 1.56 3gfbB1 PRO 219 HG3 -0.13 0.02 -0.15 -0.04 2.03 1.73 3gfbB1 PRO 219 HD2 -0.29 0.13 -0.19 -0.04 3.68 3.29 3gfbB1 PRO 219 HD3 -0.16 0.26 -0.03 -0.04 3.65 3.68 3gfbB1 PHE 220 H 0.04 -0.04 -0.42 -0.55 8.34 7.37 3gfbB1 PHE 220 HA -0.01 0.16 0.68 -0.75 4.62 4.70 3gfbB1 PHE 220 HB2 -0.00 -0.02 0.03 -0.04 3.15 3.11 3gfbB1 PHE 220 HB3 0.00 0.05 -0.00 -0.04 3.06 3.07 3gfbB1 PHE 220 HD2 0.00 0.03 -0.36 -0.04 7.28 6.91 3gfbB1 PHE 220 HE2 0.01 -0.00 -0.05 -0.04 7.38 7.30 3gfbB1 PHE 220 HZ 0.02 -0.01 -0.01 -0.04 7.32 7.28 3gfbB1 GLU 221 H 0.07 -0.01 -0.04 -0.55 8.60 8.08 3gfbB1 GLU 221 HA 0.06 0.10 0.73 -0.75 4.29 4.43 3gfbB1 GLU 221 HB2 0.01 -0.03 0.19 -0.04 2.09 2.21 3gfbB1 GLU 221 HB3 0.03 0.02 -0.10 -0.04 1.99 1.90 3gfbB1 GLU 221 HG2 0.03 0.03 0.04 -0.04 2.34 2.40 3gfbB1 GLU 221 HG3 0.05 -0.06 0.04 -0.04 2.34 2.33 3gfbB1 GLU 222 H 0.01 0.52 0.11 -0.55 8.60 8.69 3gfbB1 GLU 222 HA 0.04 0.16 0.47 -0.75 4.29 4.20 3gfbB1 GLU 222 HB2 0.06 -0.05 0.08 -0.04 2.09 2.14 3gfbB1 GLU 222 HB3 0.05 0.05 -0.05 -0.04 1.99 2.00 3gfbB1 GLU 222 HG2 -0.02 -0.08 -0.03 -0.04 2.34 2.18 3gfbB1 GLU 222 HG3 -0.01 0.01 -0.36 -0.04 2.34 1.95 3gfbB1 ASP 223 H 0.04 0.14 0.06 -0.55 8.40 8.08 3gfbB1 ASP 223 HA 0.03 0.17 0.39 -0.75 4.63 4.47 3gfbB1 ASP 223 HB2 0.02 0.09 0.09 -0.04 2.71 2.88 3gfbB1 ASP 223 HB3 0.04 -0.03 0.13 -0.04 2.70 2.80 3gfbB1 PRO 224 HA -0.00 0.11 0.46 -0.51 4.44 4.49 3gfbB1 PRO 224 HB2 -0.03 0.07 -0.10 -0.04 2.28 2.18 3gfbB1 PRO 224 HB3 -0.08 0.03 -0.03 -0.04 2.02 1.89 3gfbB1 PRO 224 HG2 -0.01 0.02 0.07 -0.04 2.03 2.06 3gfbB1 PRO 224 HG3 -0.02 -0.00 0.07 -0.04 2.03 2.03 3gfbB1 PRO 224 HD2 0.01 0.04 0.23 -0.04 3.68 3.92 3gfbB1 PRO 224 HD3 0.02 0.39 0.32 -0.04 3.65 4.34 3gfbB1 VAL 225 H -0.01 0.16 -0.02 -0.55 8.24 7.82 3gfbB1 VAL 225 HA -0.02 0.16 0.54 -0.75 4.13 4.05 3gfbB1 VAL 225 HB -0.01 -0.07 0.03 -0.04 2.12 2.02 3gfbB1 VAL 225 HG13 -0.03 0.05 -0.20 -0.04 0.97 0.74 3gfbB1 VAL 225 HG23 -0.06 0.04 0.08 -0.04 0.95 0.97 3gfbB1 LYS 226 H 0.03 0.08 -0.38 -0.55 8.42 7.60 3gfbB1 LYS 226 HA 0.00 0.11 0.23 -0.75 4.32 3.90 3gfbB1 LYS 226 HB2 0.02 -0.05 0.03 -0.04 1.87 1.83 3gfbB1 LYS 226 HB3 0.06 0.12 0.00 -0.04 1.79 1.93 3gfbB1 LYS 226 HG2 0.00 0.03 -0.01 -0.04 1.46 1.44 3gfbB1 LYS 226 HG3 0.02 -0.01 -0.02 -0.04 1.46 1.40 3gfbB1 LYS 226 HD2 0.03 -0.02 -0.09 -0.04 1.69 1.58 3gfbB1 LYS 226 HD3 0.03 0.04 -0.43 -0.04 1.68 1.28 3gfbB1 LYS 226 HE2 -0.00 0.01 -0.06 -0.04 2.99 2.89 3gfbB1 LYS 226 HE3 -0.02 0.00 -0.07 -0.04 2.99 2.86 3gfbB1 PHE 227 H 0.17 0.23 -0.37 -0.55 8.34 7.82 3gfbB1 PHE 227 HA -0.05 0.03 0.42 -0.75 4.62 4.26 3gfbB1 PHE 227 HB2 -0.02 0.08 0.04 -0.04 3.15 3.21 3gfbB1 PHE 227 HB3 -0.04 0.12 0.15 -0.04 3.06 3.25 3gfbB1 PHE 227 HD2 -0.04 0.01 -0.18 -0.04 7.28 7.03 3gfbB1 PHE 227 HE2 -0.00 -0.01 -0.14 -0.04 7.38 7.18 3gfbB1 PHE 227 HZ 0.11 0.04 -0.10 -0.04 7.32 7.33 3gfbB1 VAL 228 H 0.14 0.71 -0.07 -0.55 8.24 8.47 3gfbB1 VAL 228 HA -0.04 0.01 0.44 -0.75 4.13 3.79 3gfbB1 VAL 228 HB 0.00 0.08 0.14 -0.04 2.12 2.31 3gfbB1 VAL 228 HG13 -0.03 0.02 -0.19 -0.04 0.97 0.73 3gfbB1 VAL 228 HG23 0.05 -0.00 -0.06 -0.04 0.95 0.90 3gfbB1 MET 229 H -0.03 0.61 -0.17 -0.55 8.47 8.33 3gfbB1 MET 229 HA -0.05 -0.01 0.38 -0.75 4.52 4.08 3gfbB1 MET 229 HB2 -0.03 0.06 0.06 -0.04 2.15 2.19 3gfbB1 MET 229 HB3 -0.04 -0.05 0.03 -0.04 2.03 1.93 3gfbB1 MET 229 HG2 -0.02 0.21 -0.03 -0.04 2.63 2.75 3gfbB1 MET 229 HG3 -0.02 -0.05 -0.06 -0.04 2.56 2.39 3gfbB1 MET 229 HE3 -0.03 0.02 -0.07 -0.04 2.10 1.99 3gfbB1 ASP 230 H -0.14 0.36 -0.36 -0.55 8.40 7.70 3gfbB1 ASP 230 HA -0.10 0.08 0.51 -0.75 4.63 4.37 3gfbB1 ASP 230 HB2 -0.28 0.03 0.09 -0.04 2.71 2.52 3gfbB1 ASP 230 HB3 -0.16 -0.03 -0.06 -0.04 2.70 2.42 3gfbB1 ILE 231 H -0.36 0.42 0.05 -0.55 8.25 7.81 3gfbB1 ILE 231 HA -0.28 0.05 0.67 -0.75 4.18 3.87 3gfbB1 ILE 231 HB -0.42 0.08 0.14 -0.04 1.89 1.65 3gfbB1 ILE 231 HG12 -1.09 0.00 0.04 -0.04 1.49 0.40 3gfbB1 ILE 231 HG13 -0.71 -0.06 0.05 -0.04 1.21 0.45 3gfbB1 ILE 231 HG23 -0.35 -0.00 -0.12 -0.04 0.93 0.42 3gfbB1 ILE 231 HD13 -1.21 0.00 -0.06 -0.04 0.88 -0.43 3gfbB1 THR 232 H -0.13 0.47 -0.30 -0.55 8.28 7.77 3gfbB1 THR 232 HA -0.07 0.22 0.45 -0.75 4.39 4.23 3gfbB1 THR 232 HB -0.04 0.12 0.16 -0.04 4.32 4.51 3gfbB1 THR 232 HG23 -0.08 0.01 -0.16 -0.04 1.22 0.95 3gfbB1 ASP 233 H -0.08 0.28 -0.74 -0.55 8.40 7.31 3gfbB1 ASP 233 HA -0.05 0.04 0.30 -0.75 4.63 4.18 3gfbB1 ASP 233 HB2 -0.03 0.02 -0.33 -0.04 2.71 2.33 3gfbB1 ASP 233 HB3 -0.02 0.07 0.17 -0.04 2.70 2.87 3gfbB1 GLY 234 H -0.05 0.49 -0.08 -0.55 8.43 8.24 3gfbB1 GLY 234 HA2 -0.03 -0.07 0.34 -0.51 4.01 3.74 3gfbB1 GLY 234 HA3 -0.02 0.08 0.65 -0.51 4.01 4.21 3gfbB1 ALA 235 H -0.03 0.55 -0.41 -0.55 8.40 7.97 3gfbB1 ALA 235 HA -0.01 0.03 0.41 -0.75 4.34 4.01 3gfbB1 ALA 235 HB3 -0.01 0.00 0.10 -0.04 1.41 1.47 3gfbB1 GLY 236 H -0.03 -0.09 -0.23 -0.55 8.43 7.53 3gfbB1 GLY 236 HA2 -0.02 -0.03 0.20 -0.51 4.01 3.64 3gfbB1 GLY 236 HA3 -0.01 0.24 0.47 -0.51 4.01 4.20 3gfbB1 VAL 237 H -0.00 0.60 0.22 -0.55 8.24 8.51 3gfbB1 VAL 237 HA 0.01 0.14 0.75 -0.75 4.13 4.27 3gfbB1 VAL 237 HB 0.06 0.04 -0.14 -0.04 2.12 2.04 3gfbB1 VAL 237 HG13 0.02 -0.02 -0.22 -0.04 0.97 0.71 3gfbB1 VAL 237 HG23 0.07 -0.01 -0.24 -0.04 0.95 0.74 3gfbB1 GLU 238 H 0.03 0.37 0.24 -0.55 8.60 8.69 3gfbB1 GLU 238 HA 0.04 0.14 0.47 -0.75 4.29 4.18 3gfbB1 GLU 238 HB2 0.02 -0.03 0.15 -0.04 2.09 2.19 3gfbB1 GLU 238 HB3 0.03 0.17 0.15 -0.04 1.99 2.30 3gfbB1 GLU 238 HG2 0.03 0.01 -0.08 -0.04 2.34 2.25 3gfbB1 GLU 238 HG3 0.03 0.01 0.08 -0.04 2.34 2.43 3gfbB1 VAL 239 H 0.06 0.34 0.23 -0.55 8.24 8.32 3gfbB1 VAL 239 HA 0.06 0.33 0.85 -0.75 4.13 4.62 3gfbB1 VAL 239 HB 0.04 -0.06 0.12 -0.04 2.12 2.18 3gfbB1 VAL 239 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.78 3gfbB1 VAL 239 HG23 0.02 0.02 -0.11 -0.04 0.95 0.84 3gfbB1 PHE 240 H 0.12 0.86 0.37 -0.55 8.34 9.14 3gfbB1 PHE 240 HA 0.02 0.23 1.09 -0.75 4.62 5.20 3gfbB1 PHE 240 HB2 0.01 0.06 -0.05 -0.04 3.15 3.12 3gfbB1 PHE 240 HB3 0.00 0.05 0.03 -0.04 3.06 3.11 3gfbB1 PHE 240 HD2 0.01 0.13 -0.13 -0.04 7.28 7.25 3gfbB1 PHE 240 HE2 0.01 -0.03 -0.09 -0.04 7.38 7.24 3gfbB1 PHE 240 HZ 0.05 -0.10 -0.17 -0.04 7.32 7.06 3gfbB1 LEU 241 H 0.01 0.67 0.22 -0.55 8.37 8.72 3gfbB1 LEU 241 HA -0.41 0.20 1.04 -0.75 4.35 4.43 3gfbB1 LEU 241 HB2 0.07 -0.12 0.17 -0.04 1.64 1.72 3gfbB1 LEU 241 HB3 -0.19 0.00 -0.02 -0.04 1.64 1.40 3gfbB1 LEU 241 HG 0.02 0.05 -0.15 -0.04 1.64 1.53 3gfbB1 LEU 241 HD13 0.10 -0.00 -0.10 -0.04 0.93 0.88 3gfbB1 LEU 241 HD23 -0.08 0.04 -0.23 -0.04 0.89 0.58 3gfbB1 GLU 242 H -0.59 0.73 0.31 -0.55 8.60 8.51 3gfbB1 GLU 242 HA -0.14 0.01 0.81 -0.75 4.29 4.22 3gfbB1 GLU 242 HB2 -0.52 0.14 0.08 -0.04 2.09 1.75 3gfbB1 GLU 242 HB3 -0.17 -0.10 0.27 -0.04 1.99 1.95 3gfbB1 GLU 242 HG2 0.37 0.04 -0.12 -0.04 2.34 2.59 3gfbB1 GLU 242 HG3 0.37 0.05 -0.07 -0.04 2.34 2.65 3gfbB1 PHE 243 H 0.10 0.56 0.44 -0.55 8.34 8.89 3gfbB1 PHE 243 HA -0.09 0.11 1.10 -0.75 4.62 4.98 3gfbB1 PHE 243 HB2 -0.04 0.29 0.21 -0.04 3.15 3.57 3gfbB1 PHE 243 HB3 -0.06 -0.20 0.01 -0.04 3.06 2.78 3gfbB1 PHE 243 HD2 -0.06 -0.02 -0.10 -0.04 7.28 7.06 3gfbB1 PHE 243 HE2 -0.07 0.03 -0.15 -0.04 7.38 7.15 3gfbB1 PHE 243 HZ -0.07 0.06 -0.03 -0.04 7.32 7.24 3gfbB1 SER 244 H 0.08 0.34 0.22 -0.55 8.46 8.55 3gfbB1 SER 244 HA 0.02 0.08 0.35 -0.75 4.49 4.18 3gfbB1 SER 244 HB2 0.02 0.06 0.02 -0.04 3.95 4.00 3gfbB1 SER 244 HB3 0.04 -0.03 0.09 -0.04 3.93 3.99 3gfbB1 GLY 245 H -0.21 0.07 -0.32 -0.55 8.43 7.42 3gfbB1 GLY 245 HA2 -1.23 0.06 -0.13 -0.51 4.01 2.19 3gfbB1 GLY 245 HA3 -0.45 0.41 0.39 -0.51 4.01 3.85 3gfbB1 ALA 246 H 0.03 -0.03 -0.26 -0.55 8.40 7.59 3gfbB1 ALA 246 HA 0.13 0.28 0.70 -0.75 4.34 4.69 3gfbB1 ALA 246 HB3 0.12 -0.00 0.07 -0.04 1.41 1.56 3gfbB1 PRO 247 HA 0.06 0.06 0.38 -0.51 4.44 4.43 3gfbB1 PRO 247 HB2 0.08 -0.01 0.09 -0.04 2.28 2.39 3gfbB1 PRO 247 HB3 0.03 0.08 0.09 -0.04 2.02 2.18 3gfbB1 PRO 247 HG2 0.14 0.08 0.09 -0.04 2.03 2.30 3gfbB1 PRO 247 HG3 0.33 0.13 0.08 -0.04 2.03 2.53 3gfbB1 PRO 247 HD2 0.16 0.05 0.24 -0.04 3.68 4.08 3gfbB1 PRO 247 HD3 0.25 0.55 0.36 -0.04 3.65 4.77 3gfbB1 LYS 248 H 0.11 0.15 -0.15 -0.55 8.42 7.97 3gfbB1 LYS 248 HA 0.04 0.10 0.52 -0.75 4.32 4.22 3gfbB1 LYS 248 HB2 0.07 0.02 0.08 -0.04 1.87 2.00 3gfbB1 LYS 248 HB3 0.11 -0.00 -0.02 -0.04 1.79 1.84 3gfbB1 LYS 248 HG2 0.06 0.06 -0.01 -0.04 1.46 1.53 3gfbB1 LYS 248 HG3 0.05 -0.02 0.01 -0.04 1.46 1.46 3gfbB1 LYS 248 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 3gfbB1 LYS 248 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 3gfbB1 LYS 248 HE2 0.00 0.04 -0.00 -0.04 2.99 2.99 3gfbB1 LYS 248 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 3gfbB1 ALA 249 H 0.16 0.24 -0.34 -0.55 8.40 7.92 3gfbB1 ALA 249 HA 0.08 0.04 0.38 -0.75 4.34 4.08 3gfbB1 ALA 249 HB3 0.17 -0.00 0.10 -0.04 1.41 1.64 3gfbB1 LEU 250 H 0.26 0.47 -0.06 -0.55 8.37 8.50 3gfbB1 LEU 250 HA 0.40 0.01 0.33 -0.75 4.35 4.34 3gfbB1 LEU 250 HB2 -0.01 -0.03 -0.00 -0.04 1.64 1.56 3gfbB1 LEU 250 HB3 -0.09 0.13 0.07 -0.04 1.64 1.72 3gfbB1 LEU 250 HG -0.09 0.01 -0.51 -0.04 1.64 1.02 3gfbB1 LEU 250 HD13 0.13 0.00 -0.05 -0.04 0.93 0.97 3gfbB1 LEU 250 HD23 -0.49 0.00 -0.12 -0.04 0.89 0.24 3gfbB1 GLU 251 H -0.01 0.34 -0.27 -0.55 8.60 8.10 3gfbB1 GLU 251 HA -0.10 0.03 0.46 -0.75 4.29 3.93 3gfbB1 GLU 251 HB2 -0.06 0.03 0.09 -0.04 2.09 2.10 3gfbB1 GLU 251 HB3 -0.04 0.12 0.10 -0.04 1.99 2.13 3gfbB1 GLU 251 HG2 -0.05 0.01 -0.27 -0.04 2.34 1.98 3gfbB1 GLU 251 HG3 -0.08 -0.04 -0.01 -0.04 2.34 2.17 3gfbB1 GLN 252 H -0.06 0.44 -0.04 -0.55 8.47 8.26 3gfbB1 GLN 252 HA -0.11 0.08 0.67 -0.75 4.36 4.24 3gfbB1 GLN 252 HB2 -0.07 0.03 0.06 -0.04 2.15 2.13 3gfbB1 GLN 252 HB3 -0.07 -0.13 0.02 -0.04 2.02 1.80 3gfbB1 GLN 252 HG2 -0.02 -0.04 0.04 -0.04 2.40 2.33 3gfbB1 GLN 252 HG3 -0.01 0.32 0.15 -0.04 2.39 2.80 3gfbB1 GLN 252 HE21 0.05 0.11 0.05 -0.04 6.97 7.14 3gfbB1 GLN 252 HE22 0.01 -0.04 0.05 -0.04 7.69 7.67 3gfbB1 GLY 253 H -0.40 0.65 -0.07 -0.55 8.43 8.06 3gfbB1 GLY 253 HA2 -1.01 0.04 0.61 -0.51 4.01 3.14 3gfbB1 GLY 253 HA3 -2.90 0.07 0.21 -0.51 4.01 0.89 3gfbB1 LEU 254 H -0.37 0.41 -0.12 -0.55 8.37 7.74 3gfbB1 LEU 254 HA -0.09 0.12 0.44 -0.75 4.35 4.06 3gfbB1 LEU 254 HB2 -0.12 -0.02 0.10 -0.04 1.64 1.56 3gfbB1 LEU 254 HB3 -0.09 0.05 0.01 -0.04 1.64 1.58 3gfbB1 LEU 254 HG 0.08 0.21 0.09 -0.04 1.64 1.97 3gfbB1 LEU 254 HD13 -0.15 -0.06 -0.14 -0.04 0.93 0.54 3gfbB1 LEU 254 HD23 0.08 -0.00 -0.11 -0.04 0.89 0.82 3gfbB1 LYS 255 H -0.16 0.26 -0.25 -0.55 8.42 7.70 3gfbB1 LYS 255 HA -0.07 0.15 0.63 -0.75 4.32 4.29 3gfbB1 LYS 255 HB2 -0.10 -0.02 0.06 -0.04 1.87 1.77 3gfbB1 LYS 255 HB3 -0.06 -0.04 0.01 -0.04 1.79 1.66 3gfbB1 LYS 255 HG2 -0.07 -0.05 -0.01 -0.04 1.46 1.30 3gfbB1 LYS 255 HG3 -0.10 0.56 0.19 -0.04 1.46 2.07 3gfbB1 LYS 255 HD2 -0.06 -0.08 -0.02 -0.04 1.69 1.49 3gfbB1 LYS 255 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.57 3gfbB1 LYS 255 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.87 3gfbB1 LYS 255 HE3 -0.05 -0.03 -0.06 -0.04 2.99 2.81 3gfbB1 ALA 256 H -0.20 0.18 -0.39 -0.55 8.40 7.45 3gfbB1 ALA 256 HA -0.07 0.00 0.66 -0.75 4.34 4.18 3gfbB1 ALA 256 HB3 -0.17 0.01 0.11 -0.04 1.41 1.32 3gfbB1 VAL 257 H -0.11 0.33 -0.16 -0.55 8.24 7.75 3gfbB1 VAL 257 HA 0.02 -0.02 0.53 -0.75 4.13 3.90 3gfbB1 VAL 257 HB 0.03 0.10 -0.14 -0.04 2.12 2.07 3gfbB1 VAL 257 HG13 0.10 -0.02 -0.20 -0.04 0.97 0.81 3gfbB1 VAL 257 HG23 0.07 -0.05 -0.05 -0.04 0.95 0.88 3gfbB1 THR 258 H 0.02 0.62 0.14 -0.55 8.28 8.51 3gfbB1 THR 258 HA 0.01 0.18 0.54 -0.75 4.39 4.37 3gfbB1 THR 258 HB 0.01 -0.11 -0.34 -0.04 4.32 3.84 3gfbB1 THR 258 HG23 0.03 0.03 -0.20 -0.04 1.22 1.03 3gfbB1 PRO 259 HA 0.03 0.24 0.71 -0.51 4.44 4.92 3gfbB1 PRO 259 HB2 0.02 -0.05 0.04 -0.04 2.28 2.24 3gfbB1 PRO 259 HB3 0.03 0.02 0.14 -0.04 2.02 2.17 3gfbB1 PRO 259 HG2 0.02 -0.05 0.11 -0.04 2.03 2.07 3gfbB1 PRO 259 HG3 0.02 0.03 0.12 -0.04 2.03 2.16 3gfbB1 PRO 259 HD2 0.01 0.07 0.25 -0.04 3.68 3.97 3gfbB1 PRO 259 HD3 0.01 0.20 0.22 -0.04 3.65 4.03 3gfbB1 GLY 260 H 0.03 0.60 0.17 -0.55 8.43 8.68 3gfbB1 GLY 260 HA2 0.03 0.15 0.39 -0.51 4.01 4.07 3gfbB1 GLY 260 HA3 0.03 -0.03 0.64 -0.51 4.01 4.14 3gfbB1 GLY 261 H 0.03 0.38 -0.43 -0.55 8.43 7.87 3gfbB1 GLY 261 HA2 0.04 0.11 0.46 -0.51 4.01 4.11 3gfbB1 GLY 261 HA3 0.05 0.07 0.29 -0.51 4.01 3.90 3gfbB1 ARG 262 H 0.06 0.49 0.29 -0.55 8.46 8.75 3gfbB1 ARG 262 HA 0.08 0.18 0.97 -0.75 4.34 4.81 3gfbB1 ARG 262 HB2 0.06 0.05 0.01 -0.04 1.90 1.99 3gfbB1 ARG 262 HB3 0.05 -0.02 0.16 -0.04 1.80 1.94 3gfbB1 ARG 262 HG2 0.18 0.06 0.02 -0.04 1.67 1.90 3gfbB1 ARG 262 HG3 0.10 -0.02 -0.06 -0.04 1.67 1.65 3gfbB1 ARG 262 HD2 0.02 -0.09 -0.45 -0.04 3.22 2.66 3gfbB1 ARG 262 HD3 -0.08 -0.03 -0.33 -0.04 3.22 2.75 3gfbB1 VAL 263 H 0.08 0.81 0.44 -0.55 8.24 9.03 3gfbB1 VAL 263 HA -0.02 0.34 1.07 -0.75 4.13 4.76 3gfbB1 VAL 263 HB 0.04 -0.09 0.14 -0.04 2.12 2.16 3gfbB1 VAL 263 HG13 -0.11 -0.04 -0.19 -0.04 0.97 0.59 3gfbB1 VAL 263 HG23 0.18 0.01 -0.19 -0.04 0.95 0.91 3gfbB1 SER 264 H -0.20 0.47 0.34 -0.55 8.46 8.52 3gfbB1 SER 264 HA -0.02 0.22 1.02 -0.75 4.49 4.96 3gfbB1 SER 264 HB2 -0.21 -0.16 0.16 -0.04 3.95 3.70 3gfbB1 SER 264 HB3 -0.14 -0.01 0.06 -0.04 3.93 3.80 3gfbB1 LEU 265 H -0.05 0.88 0.39 -0.55 8.37 9.04 3gfbB1 LEU 265 HA -0.21 0.04 1.07 -0.75 4.35 4.50 3gfbB1 LEU 265 HB2 0.00 -0.01 0.19 -0.04 1.64 1.78 3gfbB1 LEU 265 HB3 0.06 0.01 -0.01 -0.04 1.64 1.66 3gfbB1 LEU 265 HG -0.03 0.05 -0.20 -0.04 1.64 1.41 3gfbB1 LEU 265 HD13 0.06 -0.01 -0.10 -0.04 0.93 0.84 3gfbB1 LEU 265 HD23 -0.03 -0.00 -0.12 -0.04 0.89 0.70 3gfbB1 LEU 266 H -0.30 0.47 0.33 -0.55 8.37 8.32 3gfbB1 LEU 266 HA -0.12 0.35 1.15 -0.75 4.35 4.97 3gfbB1 LEU 266 HB2 -0.23 0.02 -0.10 -0.04 1.64 1.29 3gfbB1 LEU 266 HB3 -0.50 0.02 0.06 -0.04 1.64 1.17 3gfbB1 LEU 266 HG -0.08 -0.07 -0.25 -0.04 1.64 1.20 3gfbB1 LEU 266 HD13 -0.07 0.03 -0.05 -0.04 0.93 0.80 3gfbB1 LEU 266 HD23 0.03 -0.01 -0.17 -0.04 0.89 0.70 3gfbB1 GLY 267 H -0.24 0.51 0.26 -0.55 8.43 8.41 3gfbB1 GLY 267 HA2 -0.15 0.05 0.39 -0.51 4.01 3.79 3gfbB1 GLY 267 HA3 -0.24 -0.29 -0.03 -0.51 4.01 2.94 3gfbB1 LEU 268 H -0.17 0.06 0.14 -0.55 8.37 7.85 3gfbB1 LEU 268 HA -0.18 0.14 0.73 -0.75 4.35 4.29 3gfbB1 LEU 268 HB2 -0.12 -0.07 0.14 -0.04 1.64 1.54 3gfbB1 LEU 268 HB3 -0.10 0.06 0.02 -0.04 1.64 1.58 3gfbB1 LEU 268 HG -0.10 0.10 0.03 -0.04 1.64 1.63 3gfbB1 LEU 268 HD13 -0.13 -0.03 0.01 -0.04 0.93 0.75 3gfbB1 LEU 268 HD23 -0.05 0.01 0.00 -0.04 0.89 0.82 3gfbB1 PHE 269 H -0.01 0.10 0.11 -0.55 8.34 7.98 3gfbB1 PHE 269 HA 0.01 0.31 0.67 -0.75 4.62 4.86 3gfbB1 PHE 269 HB2 0.00 -0.07 -0.01 -0.04 3.15 3.04 3gfbB1 PHE 269 HB3 0.01 0.17 0.01 -0.04 3.06 3.21 3gfbB1 PHE 269 HD2 0.01 0.04 -0.11 -0.04 7.28 7.18 3gfbB1 PHE 269 HE2 0.01 -0.03 -0.56 -0.04 7.38 6.76 3gfbB1 PHE 269 HZ 0.03 -0.07 -0.17 -0.04 7.32 7.08 3gfbB1 PRO 270 HA 0.02 0.11 0.55 -0.51 4.44 4.61 3gfbB1 PRO 270 HB2 0.05 0.00 0.11 -0.04 2.28 2.40 3gfbB1 PRO 270 HB3 0.03 -0.00 0.16 -0.04 2.02 2.17 3gfbB1 PRO 270 HG2 0.10 0.01 0.07 -0.04 2.03 2.17 3gfbB1 PRO 270 HG3 0.07 -0.01 0.14 -0.04 2.03 2.19 3gfbB1 PRO 270 HD2 0.26 0.03 0.27 -0.04 3.68 4.20 3gfbB1 PRO 270 HD3 0.02 0.36 0.34 -0.04 3.65 4.33 3gfbB1 ARG 271 H 0.12 0.16 -0.55 -0.55 8.46 7.64 3gfbB1 ARG 271 HA 0.05 -0.01 0.45 -0.75 4.34 4.08 3gfbB1 ARG 271 HB2 0.04 0.03 -0.07 -0.04 1.90 1.86 3gfbB1 ARG 271 HB3 0.04 0.12 0.01 -0.04 1.80 1.93 3gfbB1 ARG 271 HG2 0.08 -0.08 -0.46 -0.04 1.67 1.17 3gfbB1 ARG 271 HG3 0.09 0.02 -0.10 -0.04 1.67 1.64 3gfbB1 ARG 271 HD2 0.04 0.01 -0.06 -0.04 3.22 3.16 3gfbB1 ARG 271 HD3 0.05 -0.06 -0.05 -0.04 3.22 3.13 3gfbB1 GLU 272 H 0.04 0.09 0.07 -0.55 8.60 8.25 3gfbB1 GLU 272 HA 0.02 0.01 0.48 -0.75 4.29 4.04 3gfbB1 GLU 272 HB2 0.01 -0.00 0.04 -0.04 2.09 2.10 3gfbB1 GLU 272 HB3 0.01 0.06 0.06 -0.04 1.99 2.07 3gfbB1 GLU 272 HG2 0.02 0.01 0.08 -0.04 2.34 2.42 3gfbB1 GLU 272 HG3 0.02 -0.02 0.10 -0.04 2.34 2.40 3gfbB1 VAL 273 H -0.05 0.16 0.17 -0.55 8.24 7.97 3gfbB1 VAL 273 HA -0.06 0.17 0.78 -0.75 4.13 4.26 3gfbB1 VAL 273 HB -0.28 -0.02 -0.02 -0.04 2.12 1.77 3gfbB1 VAL 273 HG13 -0.19 0.02 -0.02 -0.04 0.97 0.73 3gfbB1 VAL 273 HG23 -0.45 0.02 -0.09 -0.04 0.95 0.38 3gfbB1 THR 274 H -0.05 0.23 0.07 -0.55 8.28 7.98 3gfbB1 THR 274 HA 0.01 0.10 0.72 -0.75 4.39 4.47 3gfbB1 THR 274 HB -0.02 -0.00 0.09 -0.04 4.32 4.35 3gfbB1 THR 274 HG23 0.00 0.00 -0.11 -0.04 1.22 1.07 3gfbB1 ILE 275 H 0.05 0.24 0.11 -0.55 8.25 8.10 3gfbB1 ILE 275 HA -0.13 0.18 0.82 -0.75 4.18 4.30 3gfbB1 ILE 275 HB -0.46 0.01 -0.05 -0.04 1.89 1.34 3gfbB1 ILE 275 HG12 -0.18 -0.05 -0.53 -0.04 1.49 0.68 3gfbB1 ILE 275 HG13 -0.31 0.05 -0.21 -0.04 1.21 0.70 3gfbB1 ILE 275 HG23 -0.63 -0.00 -0.33 -0.04 0.93 -0.07 3gfbB1 ILE 275 HD13 -0.17 0.10 -0.14 -0.04 0.88 0.63 3gfbB1 ASP 276 H -0.09 0.22 0.02 -0.55 8.40 8.00 3gfbB1 ASP 276 HA -0.00 0.10 0.73 -0.75 4.63 4.70 3gfbB1 ASP 276 HB2 -0.05 0.08 0.13 -0.04 2.71 2.83 3gfbB1 ASP 276 HB3 -0.08 0.06 0.16 -0.04 2.70 2.80 3gfbB1 PHE 277 H 0.26 0.41 -0.04 -0.55 8.34 8.42 3gfbB1 PHE 277 HA -0.09 0.07 0.43 -0.75 4.62 4.28 3gfbB1 PHE 277 HB2 -0.08 0.00 0.15 -0.04 3.15 3.18 3gfbB1 PHE 277 HB3 -0.09 0.04 0.01 -0.04 3.06 2.98 3gfbB1 PHE 277 HD2 -0.06 0.07 0.04 -0.04 7.28 7.30 3gfbB1 PHE 277 HE2 -0.05 0.02 -0.01 -0.04 7.38 7.31 3gfbB1 PHE 277 HZ -0.05 0.02 -0.03 -0.04 7.32 7.22 3gfbB1 ASN 278 H -0.04 0.10 -0.16 -0.55 8.53 7.89 3gfbB1 ASN 278 HA -0.44 0.05 0.27 -0.75 4.76 3.89 3gfbB1 ASN 278 HB2 -0.19 -0.03 0.11 -0.04 2.88 2.72 3gfbB1 ASN 278 HB3 -0.70 0.08 0.04 -0.04 2.79 2.17 3gfbB1 ASN 278 HD21 -0.02 0.03 0.03 -0.04 7.03 7.03 3gfbB1 ASN 278 HD22 -0.01 0.03 0.03 -0.04 7.74 7.75 3gfbB1 ASN 279 H -0.14 0.03 -0.14 -0.55 8.53 7.73 3gfbB1 ASN 279 HA -0.10 0.17 0.56 -0.75 4.76 4.64 3gfbB1 ASN 279 HB2 -0.02 -0.02 -0.03 -0.04 2.88 2.77 3gfbB1 ASN 279 HB3 0.05 0.11 0.01 -0.04 2.79 2.92 3gfbB1 ASN 279 HD21 0.07 0.01 -0.01 -0.04 7.03 7.06 3gfbB1 ASN 279 HD22 0.01 -0.02 0.01 -0.04 7.74 7.70 3gfbB1 LEU 280 H -0.12 0.30 -0.20 -0.55 8.37 7.80 3gfbB1 LEU 280 HA -0.06 0.31 0.67 -0.75 4.35 4.52 3gfbB1 LEU 280 HB2 -0.19 -0.01 -0.02 -0.04 1.64 1.38 3gfbB1 LEU 280 HB3 -0.12 0.02 -0.05 -0.04 1.64 1.45 3gfbB1 LEU 280 HG -0.10 -0.06 -0.02 -0.04 1.64 1.42 3gfbB1 LEU 280 HD13 -0.12 -0.04 -0.00 -0.04 0.93 0.72 3gfbB1 LEU 280 HD23 -0.06 0.03 -0.22 -0.04 0.89 0.60 3gfbB1 ILE 281 H -0.11 0.34 0.08 -0.55 8.25 8.02 3gfbB1 ILE 281 HA -0.02 0.23 0.83 -0.75 4.18 4.46 3gfbB1 ILE 281 HB 0.04 -0.05 0.06 -0.04 1.89 1.90 3gfbB1 ILE 281 HG12 -0.09 0.12 -0.25 -0.04 1.49 1.22 3gfbB1 ILE 281 HG13 -0.22 -0.14 -0.34 -0.04 1.21 0.47 3gfbB1 ILE 281 HG23 0.06 0.01 -0.15 -0.04 0.93 0.80 3gfbB1 ILE 281 HD13 -0.43 -0.02 -0.11 -0.04 0.88 0.27 3gfbB1 ILE 282 H -0.09 0.38 0.16 -0.55 8.25 8.15 3gfbB1 ILE 282 HA 0.01 0.15 0.60 -0.75 4.18 4.19 3gfbB1 ILE 282 HB -0.27 0.01 0.20 -0.04 1.89 1.79 3gfbB1 ILE 282 HG12 0.02 0.06 -0.05 -0.04 1.49 1.47 3gfbB1 ILE 282 HG13 0.03 0.01 -0.08 -0.04 1.21 1.13 3gfbB1 ILE 282 HG23 -0.01 0.01 -0.03 -0.04 0.93 0.86 3gfbB1 ILE 282 HD13 -0.05 -0.03 -0.08 -0.04 0.88 0.68 3gfbB1 PHE 283 H -0.36 0.70 0.23 -0.55 8.34 8.36 3gfbB1 PHE 283 HA 0.01 0.05 0.28 -0.75 4.62 4.20 3gfbB1 PHE 283 HB2 0.00 0.08 -0.02 -0.04 3.15 3.18 3gfbB1 PHE 283 HB3 0.00 0.01 0.12 -0.04 3.06 3.15 3gfbB1 PHE 283 HD2 0.01 0.04 -0.06 -0.04 7.28 7.22 3gfbB1 PHE 283 HE2 0.01 -0.03 -0.05 -0.04 7.38 7.27 3gfbB1 PHE 283 HZ 0.01 -0.03 -0.02 -0.04 7.32 7.23 3gfbB1 LYS 284 H 0.05 -0.03 -0.93 -0.55 8.42 6.96 3gfbB1 LYS 284 HA 0.07 0.23 0.93 -0.75 4.32 4.80 3gfbB1 LYS 284 HB2 0.02 -0.01 -0.30 -0.04 1.87 1.54 3gfbB1 LYS 284 HB3 0.03 0.04 0.00 -0.04 1.79 1.82 3gfbB1 LYS 284 HG2 0.04 -0.01 -0.00 -0.04 1.46 1.44 3gfbB1 LYS 284 HG3 0.05 0.05 -0.10 -0.04 1.46 1.41 3gfbB1 LYS 284 HD2 -0.01 -0.07 0.10 -0.04 1.69 1.67 3gfbB1 LYS 284 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 3gfbB1 LYS 284 HE2 0.00 0.33 -0.13 -0.04 2.99 3.15 3gfbB1 LYS 284 HE3 0.00 -0.16 -0.00 -0.04 2.99 2.79 3gfbB1 ALA 285 H 0.06 0.35 -0.36 -0.55 8.40 7.90 3gfbB1 ALA 285 HA 0.04 0.12 0.39 -0.75 4.34 4.14 3gfbB1 ALA 285 HB3 0.04 -0.01 0.00 -0.04 1.41 1.41 3gfbB1 LEU 286 H 0.02 0.17 -0.11 -0.55 8.37 7.91 3gfbB1 LEU 286 HA 0.03 0.31 0.48 -0.75 4.35 4.41 3gfbB1 LEU 286 HB2 0.02 -0.14 -0.02 -0.04 1.64 1.45 3gfbB1 LEU 286 HB3 0.03 -0.02 -0.20 -0.04 1.64 1.41 3gfbB1 LEU 286 HG 0.02 -0.09 -0.03 -0.04 1.64 1.49 3gfbB1 LEU 286 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.86 3gfbB1 LEU 286 HD23 0.04 0.03 -0.20 -0.04 0.89 0.72 3gfbB1 GLU 287 H 0.03 0.65 0.29 -0.55 8.60 9.03 3gfbB1 GLU 287 HA -0.05 0.02 0.73 -0.75 4.29 4.24 3gfbB1 GLU 287 HB2 0.01 0.03 0.06 -0.04 2.09 2.15 3gfbB1 GLU 287 HB3 0.05 0.14 0.22 -0.04 1.99 2.36 3gfbB1 GLU 287 HG2 -0.06 -0.03 -0.15 -0.04 2.34 2.06 3gfbB1 GLU 287 HG3 -0.11 -0.05 0.02 -0.04 2.34 2.16 3gfbB1 VAL 288 H -0.11 0.19 0.08 -0.55 8.24 7.85 3gfbB1 VAL 288 HA 0.00 0.29 0.98 -0.75 4.13 4.65 3gfbB1 VAL 288 HB -0.02 -0.05 0.04 -0.04 2.12 2.06 3gfbB1 VAL 288 HG13 0.01 -0.03 -0.22 -0.04 0.97 0.69 3gfbB1 VAL 288 HG23 0.01 0.01 -0.24 -0.04 0.95 0.69 3gfbB1 HIS 289 H 0.08 0.64 0.32 -0.55 8.41 8.90 3gfbB1 HIS 289 HA 0.01 0.12 0.84 -0.75 4.63 4.85 3gfbB1 HIS 289 HB2 -0.04 0.01 0.24 -0.04 3.26 3.42 3gfbB1 HIS 289 HB3 -0.01 0.02 -0.05 -0.04 3.20 3.12 3gfbB1 HIS 289 HD2 -0.02 0.10 -0.20 -0.04 6.97 6.81 3gfbB1 HIS 289 HE1 0.01 -0.03 -0.00 -0.04 7.75 7.68 3gfbB1 GLY 290 H 0.04 0.15 0.07 -0.55 8.43 8.14 3gfbB1 GLY 290 HA2 0.02 0.12 0.88 -0.51 4.01 4.53 3gfbB1 GLY 290 HA3 0.04 -0.01 0.29 -0.51 4.01 3.82 3gfbB1 ILE 291 H -0.01 0.68 0.20 -0.55 8.25 8.57 3gfbB1 ILE 291 HA 0.06 0.14 0.62 -0.75 4.18 4.25 3gfbB1 ILE 291 HB -0.08 -0.03 -0.02 -0.04 1.89 1.71 3gfbB1 ILE 291 HG12 -0.08 -0.04 -0.21 -0.04 1.49 1.12 3gfbB1 ILE 291 HG13 -0.13 -0.05 -0.21 -0.04 1.21 0.77 3gfbB1 ILE 291 HG23 -0.04 -0.01 -0.31 -0.04 0.93 0.53 3gfbB1 ILE 291 HD13 -0.02 0.05 -0.29 -0.04 0.88 0.58 3gfbB1 THR 292 H 0.15 0.30 0.09 -0.55 8.28 8.26 3gfbB1 THR 292 HA 0.02 0.12 0.41 -0.75 4.39 4.18 3gfbB1 THR 292 HB 0.02 0.06 -0.10 -0.04 4.32 4.26 3gfbB1 THR 292 HG23 0.02 0.02 -0.24 -0.04 1.22 0.99 3gfbB1 GLY 293 H 0.04 0.05 0.08 -0.55 8.43 8.05 3gfbB1 GLY 293 HA2 -0.08 -0.06 0.31 -0.51 4.01 3.68 3gfbB1 GLY 293 HA3 0.09 0.25 0.57 -0.51 4.01 4.41 3gfbB1 ARG 294 H 0.04 0.35 0.26 -0.55 8.46 8.55 3gfbB1 ARG 294 HA 0.00 0.22 0.81 -0.75 4.34 4.61 3gfbB1 ARG 294 HB2 -0.11 -0.05 -0.08 -0.04 1.90 1.62 3gfbB1 ARG 294 HB3 -0.13 0.03 -0.11 -0.04 1.80 1.55 3gfbB1 ARG 294 HG2 -0.24 0.06 -0.21 -0.04 1.67 1.23 3gfbB1 ARG 294 HG3 -0.17 0.10 -0.62 -0.04 1.67 0.94 3gfbB1 ARG 294 HD2 -0.69 0.03 -0.01 -0.04 3.22 2.52 3gfbB1 ARG 294 HD3 -0.37 0.12 0.02 -0.04 3.22 2.96 3gfbB1 HIS 295 H 0.20 0.21 0.14 -0.55 8.41 8.42 3gfbB1 HIS 295 HA 0.03 0.03 0.58 -0.75 4.63 4.52 3gfbB1 HIS 295 HB2 -0.06 -0.09 0.20 -0.04 3.26 3.28 3gfbB1 HIS 295 HB3 -0.00 0.02 0.05 -0.04 3.20 3.23 3gfbB1 HIS 295 HD2 -0.05 0.05 0.03 -0.04 6.97 6.96 3gfbB1 HIS 295 HE1 -0.55 0.10 -0.04 -0.04 7.75 7.22 3gfbB1 LEU 296 H -0.07 0.19 0.18 -0.55 8.37 8.12 3gfbB1 LEU 296 HA -0.66 0.07 0.77 -0.75 4.35 3.79 3gfbB1 LEU 296 HB2 -0.95 -0.00 0.21 -0.04 1.64 0.85 3gfbB1 LEU 296 HB3 -1.74 0.09 0.06 -0.04 1.64 0.01 3gfbB1 LEU 296 HG -0.33 -0.01 -0.02 -0.04 1.64 1.24 3gfbB1 LEU 296 HD13 -0.84 0.03 0.02 -0.04 0.93 0.09 3gfbB1 LEU 296 HD23 -0.45 -0.07 -0.47 -0.04 0.89 -0.14 3gfbB1 TRP 297 H 0.38 0.11 0.05 -0.55 7.97 7.97 3gfbB1 TRP 297 HA 0.14 0.14 0.49 -0.75 4.62 4.64 3gfbB1 TRP 297 HB2 0.36 0.09 0.01 -0.04 3.23 3.65 3gfbB1 TRP 297 HB3 0.12 -0.01 0.15 -0.04 3.23 3.44 3gfbB1 TRP 297 HD1 0.03 0.08 -0.25 -0.04 7.22 7.04 3gfbB1 TRP 297 HE1 -0.10 0.06 -0.04 -0.04 10.20 10.09 3gfbB1 TRP 297 HE3 -0.89 -0.10 0.00 -0.04 7.59 6.55 3gfbB1 TRP 297 HZ2 -0.12 0.20 0.07 -0.04 7.44 7.56 3gfbB1 TRP 297 HZ3 -1.31 -0.04 -0.15 -0.04 7.13 5.58 3gfbB1 TRP 297 HH2 -0.28 0.03 -0.12 -0.04 7.19 6.78 3gfbB1 GLU 298 H 0.27 0.15 -0.08 -0.55 8.60 8.40 3gfbB1 GLU 298 HA 0.33 0.10 0.40 -0.75 4.29 4.36 3gfbB1 GLU 298 HB2 0.10 -0.05 0.02 -0.04 2.09 2.11 3gfbB1 GLU 298 HB3 0.07 0.09 -0.06 -0.04 1.99 2.05 3gfbB1 GLU 298 HG2 0.08 0.10 -0.00 -0.04 2.34 2.48 3gfbB1 GLU 298 HG3 0.13 0.01 0.03 -0.04 2.34 2.47 3gfbB1 THR 299 H 0.12 0.24 -0.13 -0.55 8.28 7.96 3gfbB1 THR 299 HA -0.05 0.12 0.29 -0.75 4.39 3.99 3gfbB1 THR 299 HB -0.15 0.03 0.06 -0.04 4.32 4.22 3gfbB1 THR 299 HG23 -0.22 0.03 0.03 -0.04 1.22 1.01 3gfbB1 TRP 300 H 0.20 0.13 -0.26 -0.55 7.97 7.50 3gfbB1 TRP 300 HA -0.44 0.01 0.46 -0.75 4.62 3.90 3gfbB1 TRP 300 HB2 -0.80 0.11 0.14 -0.04 3.23 2.63 3gfbB1 TRP 300 HB3 -2.62 0.03 -0.00 -0.04 3.23 0.60 3gfbB1 TRP 300 HD1 -0.27 0.01 -0.00 -0.04 7.22 6.92 3gfbB1 TRP 300 HE1 -0.28 -0.05 -0.05 -0.04 10.20 9.78 3gfbB1 TRP 300 HE3 -1.17 0.02 -0.08 -0.04 7.59 6.32 3gfbB1 TRP 300 HZ2 -0.09 -0.03 0.03 -0.04 7.44 7.31 3gfbB1 TRP 300 HZ3 -0.08 0.06 -0.06 -0.04 7.13 7.01 3gfbB1 TRP 300 HH2 -0.03 0.09 -0.04 -0.04 7.19 7.18 3gfbB1 TYR 301 H 0.28 0.46 -0.08 -0.55 8.29 8.40 3gfbB1 TYR 301 HA 0.47 0.02 0.39 -0.75 4.56 4.68 3gfbB1 TYR 301 HB2 0.18 0.11 0.14 -0.04 3.06 3.46 3gfbB1 TYR 301 HB3 0.19 -0.01 -0.02 -0.04 2.98 3.10 3gfbB1 TYR 301 HD2 0.29 0.07 -0.07 -0.04 7.15 7.40 3gfbB1 TYR 301 HE2 0.20 -0.03 -0.04 -0.04 6.85 6.93 3gfbB1 THR 302 H 0.14 0.43 -0.27 -0.55 8.28 8.03 3gfbB1 THR 302 HA 0.09 0.04 0.36 -0.75 4.39 4.13 3gfbB1 THR 302 HB -0.02 0.12 0.12 -0.04 4.32 4.49 3gfbB1 THR 302 HG23 -0.02 -0.01 -0.15 -0.04 1.22 1.00 3gfbB1 VAL 303 H -0.06 0.45 -0.08 -0.55 8.24 7.99 3gfbB1 VAL 303 HA -0.07 0.05 0.37 -0.75 4.13 3.73 3gfbB1 VAL 303 HB -0.23 0.02 0.12 -0.04 2.12 2.00 3gfbB1 VAL 303 HG13 -0.16 -0.02 -0.18 -0.04 0.97 0.57 3gfbB1 VAL 303 HG23 -0.31 0.11 -0.13 -0.04 0.95 0.58 3gfbB1 SER 304 H 0.08 0.60 -0.02 -0.55 8.46 8.58 3gfbB1 SER 304 HA 0.17 -0.05 0.36 -0.75 4.49 4.22 3gfbB1 SER 304 HB2 0.43 0.15 0.14 -0.04 3.95 4.63 3gfbB1 SER 304 HB3 0.29 0.12 0.08 -0.04 3.93 4.38 3gfbB1 SER 305 H 0.11 0.30 -0.56 -0.55 8.46 7.77 3gfbB1 SER 305 HA 0.09 0.01 0.20 -0.75 4.49 4.05 3gfbB1 SER 305 HB2 0.12 -0.05 0.02 -0.04 3.95 3.99 3gfbB1 SER 305 HB3 0.15 0.32 0.14 -0.04 3.93 4.50 3gfbB1 LEU 306 H 0.03 0.39 -0.04 -0.55 8.37 8.21 3gfbB1 LEU 306 HA 0.01 0.09 0.59 -0.75 4.35 4.27 3gfbB1 LEU 306 HB2 -0.01 0.20 0.22 -0.04 1.64 2.01 3gfbB1 LEU 306 HB3 -0.03 -0.06 -0.11 -0.04 1.64 1.40 3gfbB1 LEU 306 HG -0.03 -0.04 -0.05 -0.04 1.64 1.49 3gfbB1 LEU 306 HD13 -0.00 0.00 -0.06 -0.04 0.93 0.83 3gfbB1 LEU 306 HD23 -0.03 0.02 -0.05 -0.04 0.89 0.79 3gfbB1 ILE 307 H 0.00 0.63 -0.10 -0.55 8.25 8.24 3gfbB1 ILE 307 HA -0.06 -0.00 0.60 -0.75 4.18 3.97 3gfbB1 ILE 307 HB 0.06 0.24 0.16 -0.04 1.89 2.31 3gfbB1 ILE 307 HG12 -0.08 -0.07 -0.02 -0.04 1.49 1.29 3gfbB1 ILE 307 HG13 -0.03 0.11 -0.02 -0.04 1.21 1.23 3gfbB1 ILE 307 HG23 0.09 -0.02 -0.11 -0.04 0.93 0.85 3gfbB1 ILE 307 HD13 0.06 -0.04 -0.21 -0.04 0.88 0.65 3gfbB1 GLN 308 H 0.07 0.64 0.07 -0.55 8.47 8.70 3gfbB1 GLN 308 HA 0.08 -0.03 0.21 -0.75 4.36 3.87 3gfbB1 GLN 308 HB2 0.08 0.08 0.10 -0.04 2.15 2.37 3gfbB1 GLN 308 HB3 0.07 -0.04 0.08 -0.04 2.02 2.09 3gfbB1 GLN 308 HG2 0.11 0.15 0.12 -0.04 2.40 2.74 3gfbB1 GLN 308 HG3 0.09 -0.06 0.02 -0.04 2.39 2.40 3gfbB1 GLN 308 HE21 0.09 -0.06 -0.13 -0.04 6.97 6.82 3gfbB1 GLN 308 HE22 0.07 0.00 -0.01 -0.04 7.69 7.72 3gfbB1 SER 309 H 0.02 0.10 -1.31 -0.55 8.46 6.73 3gfbB1 SER 309 HA 0.03 0.04 0.44 -0.75 4.49 4.24 3gfbB1 SER 309 HB2 0.01 -0.07 0.13 -0.04 3.95 3.98 3gfbB1 SER 309 HB3 0.02 0.42 0.26 -0.04 3.93 4.59 3gfbB1 GLY 310 H 0.01 0.63 0.01 -0.55 8.43 8.53 3gfbB1 GLY 310 HA2 -0.00 -0.02 0.34 -0.51 4.01 3.82 3gfbB1 GLY 310 HA3 0.01 0.04 0.40 -0.51 4.01 3.95 3gfbB1 LYS 311 H -0.02 0.13 -0.39 -0.55 8.42 7.59 3gfbB1 LYS 311 HA -0.02 0.16 0.59 -0.75 4.32 4.30 3gfbB1 LYS 311 HB2 -0.01 -0.01 0.06 -0.04 1.87 1.87 3gfbB1 LYS 311 HB3 -0.02 -0.03 0.07 -0.04 1.79 1.78 3gfbB1 LYS 311 HG2 -0.01 -0.01 0.01 -0.04 1.46 1.41 3gfbB1 LYS 311 HG3 -0.01 0.05 -0.00 -0.04 1.46 1.46 3gfbB1 LYS 311 HD2 -0.00 -0.05 0.05 -0.04 1.69 1.64 3gfbB1 LYS 311 HD3 -0.01 0.07 0.11 -0.04 1.68 1.81 3gfbB1 LYS 311 HE2 -0.01 -0.04 0.04 -0.04 2.99 2.94 3gfbB1 LYS 311 HE3 -0.01 -0.08 0.04 -0.04 2.99 2.90 3gfbB1 LEU 312 H -0.06 0.15 -0.10 -0.55 8.37 7.82 3gfbB1 LEU 312 HA -0.07 0.14 0.49 -0.75 4.35 4.15 3gfbB1 LEU 312 HB2 -0.15 -0.01 0.08 -0.04 1.64 1.51 3gfbB1 LEU 312 HB3 -0.14 -0.07 -0.17 -0.04 1.64 1.21 3gfbB1 LEU 312 HG -0.06 0.13 -0.33 -0.04 1.64 1.34 3gfbB1 LEU 312 HD13 -0.09 -0.03 -0.14 -0.04 0.93 0.63 3gfbB1 LEU 312 HD23 -0.07 0.02 -0.24 -0.04 0.89 0.56 3gfbB1 ASN 313 H -0.07 0.23 0.14 -0.55 8.53 8.28 3gfbB1 ASN 313 HA -0.07 0.07 0.37 -0.75 4.76 4.38 3gfbB1 ASN 313 HB2 -0.04 0.11 0.14 -0.04 2.88 3.04 3gfbB1 ASN 313 HB3 -0.05 0.06 0.34 -0.04 2.79 3.10 3gfbB1 ASN 313 HD21 -0.03 -0.03 0.06 -0.04 7.03 7.00 3gfbB1 ASN 313 HD22 -0.03 0.38 0.16 -0.04 7.74 8.20 3gfbB1 LEU 314 H -0.17 0.47 0.15 -0.55 8.37 8.27 3gfbB1 LEU 314 HA -0.10 0.06 0.28 -0.75 4.35 3.84 3gfbB1 LEU 314 HB2 -0.55 0.06 0.03 -0.04 1.64 1.13 3gfbB1 LEU 314 HB3 -0.19 -0.06 -0.04 -0.04 1.64 1.32 3gfbB1 LEU 314 HG -0.28 0.15 -0.16 -0.04 1.64 1.31 3gfbB1 LEU 314 HD13 -0.39 -0.01 -0.06 -0.04 0.93 0.44 3gfbB1 LEU 314 HD23 -0.12 -0.01 -0.18 -0.04 0.89 0.54 3gfbB1 ASP 315 H -0.02 0.15 -0.04 -0.55 8.40 7.94 3gfbB1 ASP 315 HA 0.13 0.02 0.38 -0.75 4.63 4.40 3gfbB1 ASP 315 HB2 0.03 0.06 0.05 -0.04 2.71 2.82 3gfbB1 ASP 315 HB3 0.05 0.04 -0.09 -0.04 2.70 2.65 3gfbB1 PRO 316 HA -0.01 0.12 0.55 -0.51 4.44 4.59 3gfbB1 PRO 316 HB2 -0.05 0.02 -0.16 -0.04 2.28 2.05 3gfbB1 PRO 316 HB3 -0.03 0.00 0.00 -0.04 2.02 1.95 3gfbB1 PRO 316 HG2 -0.04 0.16 -0.14 -0.04 2.03 1.97 3gfbB1 PRO 316 HG3 -0.03 0.07 -0.10 -0.04 2.03 1.94 3gfbB1 PRO 316 HD2 -0.03 0.15 -0.31 -0.04 3.68 3.45 3gfbB1 PRO 316 HD3 -0.01 0.05 -0.02 -0.04 3.65 3.64 3gfbB1 ILE 317 H -0.03 0.23 -0.52 -0.55 8.25 7.38 3gfbB1 ILE 317 HA -0.05 0.06 0.48 -0.75 4.18 3.91 3gfbB1 ILE 317 HB -0.04 0.17 0.09 -0.04 1.89 2.07 3gfbB1 ILE 317 HG12 -0.08 -0.04 -0.13 -0.04 1.49 1.20 3gfbB1 ILE 317 HG13 -0.07 0.16 -0.04 -0.04 1.21 1.23 3gfbB1 ILE 317 HG23 -0.05 -0.07 -0.09 -0.04 0.93 0.68 3gfbB1 ILE 317 HD13 -0.09 -0.01 -0.27 -0.04 0.88 0.47 3gfbB1 ILE 318 H 0.03 0.37 -0.10 -0.55 8.25 8.00 3gfbB1 ILE 318 HA 0.03 -0.01 0.51 -0.75 4.18 3.95 3gfbB1 ILE 318 HB 0.09 0.11 0.16 -0.04 1.89 2.20 3gfbB1 ILE 318 HG12 0.06 -0.05 -0.10 -0.04 1.49 1.36 3gfbB1 ILE 318 HG13 0.06 -0.06 -0.07 -0.04 1.21 1.10 3gfbB1 ILE 318 HG23 0.05 -0.02 -0.17 -0.04 0.93 0.75 3gfbB1 ILE 318 HD13 0.25 0.01 -0.16 -0.04 0.88 0.94 3gfbB1 THR 319 H 0.09 0.40 0.33 -0.55 8.28 8.54 3gfbB1 THR 319 HA 0.02 0.29 0.54 -0.75 4.39 4.48 3gfbB1 THR 319 HB 0.18 0.03 0.04 -0.04 4.32 4.53 3gfbB1 THR 319 HG23 0.12 0.08 -0.02 -0.04 1.22 1.36 3gfbB1 HIS 320 H 0.12 0.29 0.15 -0.55 8.41 8.42 3gfbB1 HIS 320 HA -0.19 0.16 0.74 -0.75 4.63 4.58 3gfbB1 HIS 320 HB2 -0.01 -0.09 0.05 -0.04 3.26 3.17 3gfbB1 HIS 320 HB3 -0.23 0.00 -0.02 -0.04 3.20 2.91 3gfbB1 HIS 320 HD2 0.01 -0.04 -0.07 -0.04 6.97 6.83 3gfbB1 HIS 320 HE1 0.03 0.25 0.04 -0.04 7.75 8.03 3gfbB1 LYS 321 H -0.33 0.32 0.14 -0.55 8.42 8.00 3gfbB1 LYS 321 HA -0.01 0.17 0.85 -0.75 4.32 4.58 3gfbB1 LYS 321 HB2 -0.02 -0.00 0.07 -0.04 1.87 1.87 3gfbB1 LYS 321 HB3 0.31 0.02 -0.05 -0.04 1.79 2.04 3gfbB1 LYS 321 HG2 0.07 0.02 -0.20 -0.04 1.46 1.31 3gfbB1 LYS 321 HG3 0.01 0.07 -0.32 -0.04 1.46 1.18 3gfbB1 LYS 321 HD2 0.30 -0.00 -0.08 -0.04 1.69 1.86 3gfbB1 LYS 321 HD3 0.26 -0.05 -0.09 -0.04 1.68 1.76 3gfbB1 LYS 321 HE2 0.03 0.09 -0.12 -0.04 2.99 2.95 3gfbB1 LYS 321 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.87 3gfbB1 TYR 322 H 0.15 0.66 0.28 -0.55 8.29 8.83 3gfbB1 TYR 322 HA 0.08 0.11 0.86 -0.75 4.56 4.86 3gfbB1 TYR 322 HB2 -0.10 0.04 0.03 -0.04 3.06 2.98 3gfbB1 TYR 322 HB3 0.21 0.05 -0.11 -0.04 2.98 3.10 3gfbB1 TYR 322 HD2 -0.17 0.04 -0.17 -0.04 7.15 6.81 3gfbB1 TYR 322 HE2 -0.05 -0.01 -0.10 -0.04 6.85 6.66 3gfbB1 LYS 323 H 0.20 0.14 0.18 -0.55 8.42 8.39 3gfbB1 LYS 323 HA 0.16 0.21 0.80 -0.75 4.32 4.75 3gfbB1 LYS 323 HB2 0.07 -0.05 0.14 -0.04 1.87 1.99 3gfbB1 LYS 323 HB3 0.04 -0.01 0.09 -0.04 1.79 1.87 3gfbB1 LYS 323 HG2 0.04 0.09 -0.16 -0.04 1.46 1.39 3gfbB1 LYS 323 HG3 0.05 -0.04 0.00 -0.04 1.46 1.43 3gfbB1 LYS 323 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.61 3gfbB1 LYS 323 HD3 -0.04 0.09 0.00 -0.04 1.68 1.69 3gfbB1 LYS 323 HE2 -0.11 0.04 -0.07 -0.04 2.99 2.81 3gfbB1 LYS 323 HE3 -0.04 -0.02 -0.03 -0.04 2.99 2.86 3gfbB1 GLY 324 H -0.05 0.50 0.26 -0.55 8.43 8.60 3gfbB1 GLY 324 HA2 -0.44 0.12 0.38 -0.51 4.01 3.56 3gfbB1 GLY 324 HA3 -0.09 0.01 0.51 -0.51 4.01 3.92 3gfbB1 PHE 325 H -0.16 0.16 0.09 -0.55 8.34 7.88 3gfbB1 PHE 325 HA -0.41 0.19 0.56 -0.75 4.62 4.20 3gfbB1 PHE 325 HB2 -0.21 0.03 -0.03 -0.04 3.15 2.90 3gfbB1 PHE 325 HB3 -0.42 -0.01 0.02 -0.04 3.06 2.60 3gfbB1 PHE 325 HD2 -1.02 -0.00 -0.16 -0.04 7.28 6.06 3gfbB1 PHE 325 HE2 -0.61 0.03 -0.21 -0.04 7.38 6.55 3gfbB1 PHE 325 HZ -0.21 0.23 -0.22 -0.04 7.32 7.08 3gfbB1 ASP 326 H 0.10 0.17 -0.16 -0.55 8.40 7.97 3gfbB1 ASP 326 HA 0.19 0.07 0.27 -0.75 4.63 4.41 3gfbB1 ASP 326 HB2 0.10 0.07 0.11 -0.04 2.71 2.94 3gfbB1 ASP 326 HB3 0.09 0.04 0.03 -0.04 2.70 2.82 3gfbB1 LYS 327 H 0.14 0.19 -0.32 -0.55 8.42 7.88 3gfbB1 LYS 327 HA -0.01 0.17 0.78 -0.75 4.32 4.49 3gfbB1 LYS 327 HB2 0.09 0.08 0.04 -0.04 1.87 2.03 3gfbB1 LYS 327 HB3 0.01 -0.06 0.18 -0.04 1.79 1.88 3gfbB1 LYS 327 HG2 0.08 0.04 -0.10 -0.04 1.46 1.44 3gfbB1 LYS 327 HG3 0.14 0.01 -0.05 -0.04 1.46 1.53 3gfbB1 LYS 327 HD2 0.37 0.01 0.02 -0.04 1.69 2.05 3gfbB1 LYS 327 HD3 0.15 -0.00 0.01 -0.04 1.68 1.80 3gfbB1 LYS 327 HE2 0.10 0.01 -0.00 -0.04 2.99 3.06 3gfbB1 LYS 327 HE3 0.14 0.00 0.00 -0.04 2.99 3.09 3gfbB1 PHE 328 H 0.28 0.66 -0.41 -0.55 8.34 8.31 3gfbB1 PHE 328 HA 0.14 0.01 0.25 -0.75 4.62 4.27 3gfbB1 PHE 328 HB2 -0.00 -0.06 0.06 -0.04 3.15 3.11 3gfbB1 PHE 328 HB3 -0.11 0.27 0.14 -0.04 3.06 3.32 3gfbB1 PHE 328 HD2 0.11 0.13 -0.12 -0.04 7.28 7.36 3gfbB1 PHE 328 HE2 0.09 0.02 -0.02 -0.04 7.38 7.43 3gfbB1 PHE 328 HZ 0.02 0.16 0.05 -0.04 7.32 7.51 3gfbB1 GLU 329 H -0.58 0.15 -0.25 -0.55 8.60 7.38 3gfbB1 GLU 329 HA -0.04 0.12 0.84 -0.75 4.29 4.45 3gfbB1 GLU 329 HB2 -0.32 0.01 0.10 -0.04 2.09 1.84 3gfbB1 GLU 329 HB3 -0.09 0.03 0.00 -0.04 1.99 1.90 3gfbB1 GLU 329 HG2 -0.64 0.01 -0.01 -0.04 2.34 1.66 3gfbB1 GLU 329 HG3 -0.89 0.05 0.04 -0.04 2.34 1.49 3gfbB1 GLU 330 H -0.11 0.13 -0.02 -0.55 8.60 8.06 3gfbB1 GLU 330 HA -0.00 0.06 0.57 -0.75 4.29 4.16 3gfbB1 GLU 330 HB2 0.00 -0.02 0.14 -0.04 2.09 2.17 3gfbB1 GLU 330 HB3 -0.05 0.13 0.11 -0.04 1.99 2.15 3gfbB1 GLU 330 HG2 0.12 -0.01 -0.18 -0.04 2.34 2.23 3gfbB1 GLU 330 HG3 0.06 -0.00 0.02 -0.04 2.34 2.38 3gfbB1 ALA 331 H -0.27 0.48 -0.17 -0.55 8.40 7.89 3gfbB1 ALA 331 HA -0.22 0.06 0.30 -0.75 4.34 3.72 3gfbB1 ALA 331 HB3 -0.61 0.03 -0.06 -0.04 1.41 0.73 3gfbB1 PHE 332 H -0.03 0.27 -0.27 -0.55 8.34 7.75 3gfbB1 PHE 332 HA -0.17 0.02 0.35 -0.75 4.62 4.07 3gfbB1 PHE 332 HB2 -0.55 0.08 0.18 -0.04 3.15 2.82 3gfbB1 PHE 332 HB3 -0.55 -0.01 -0.01 -0.04 3.06 2.45 3gfbB1 PHE 332 HD2 -0.25 0.30 0.15 -0.04 7.28 7.44 3gfbB1 PHE 332 HE2 0.04 -0.06 -0.16 -0.04 7.38 7.17 3gfbB1 PHE 332 HZ 0.26 -0.04 -0.07 -0.04 7.32 7.43 3gfbB1 GLU 333 H 0.11 0.49 -0.04 -0.55 8.60 8.61 3gfbB1 GLU 333 HA 0.16 -0.01 0.62 -0.75 4.29 4.31 3gfbB1 GLU 333 HB2 0.12 0.23 0.17 -0.04 2.09 2.57 3gfbB1 GLU 333 HB3 0.06 0.04 0.03 -0.04 1.99 2.08 3gfbB1 GLU 333 HG2 0.10 0.01 0.01 -0.04 2.34 2.42 3gfbB1 GLU 333 HG3 0.13 -0.04 0.08 -0.04 2.34 2.46 3gfbB1 LEU 334 H -0.03 0.66 -0.15 -0.55 8.37 8.31 3gfbB1 LEU 334 HA -0.03 0.04 0.49 -0.75 4.35 4.09 3gfbB1 LEU 334 HB2 -0.21 0.10 0.02 -0.04 1.64 1.51 3gfbB1 LEU 334 HB3 -0.22 -0.03 -0.09 -0.04 1.64 1.25 3gfbB1 LEU 334 HG -0.01 0.16 0.06 -0.04 1.64 1.82 3gfbB1 LEU 334 HD13 0.12 -0.02 -0.09 -0.04 0.93 0.90 3gfbB1 LEU 334 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 3gfbB1 MET 335 H -0.03 0.24 -0.65 -0.55 8.47 7.48 3gfbB1 MET 335 HA -0.04 -0.02 0.32 -0.75 4.52 4.03 3gfbB1 MET 335 HB2 -0.11 0.30 0.22 -0.04 2.15 2.53 3gfbB1 MET 335 HB3 0.02 -0.01 0.14 -0.04 2.03 2.14 3gfbB1 MET 335 HG2 -0.03 -0.03 0.01 -0.04 2.63 2.54 3gfbB1 MET 335 HG3 -0.12 0.02 -0.02 -0.04 2.56 2.40 3gfbB1 MET 335 HE3 -0.04 0.00 -0.17 -0.04 2.10 1.85 3gfbB1 ARG 336 H 0.10 0.56 0.20 -0.55 8.46 8.77 3gfbB1 ARG 336 HA 0.12 0.01 0.61 -0.75 4.34 4.32 3gfbB1 ARG 336 HB2 0.15 0.06 0.24 -0.04 1.90 2.31 3gfbB1 ARG 336 HB3 0.14 0.02 -0.01 -0.04 1.80 1.91 3gfbB1 ARG 336 HG2 0.21 -0.03 0.10 -0.04 1.67 1.91 3gfbB1 ARG 336 HG3 0.24 0.02 0.11 -0.04 1.67 1.99 3gfbB1 ARG 336 HD2 0.47 -0.03 0.01 -0.04 3.22 3.63 3gfbB1 ARG 336 HD3 0.30 0.01 0.04 -0.04 3.22 3.53 3gfbB1 ALA 337 H 0.06 0.48 -0.10 -0.55 8.40 8.29 3gfbB1 ALA 337 HA 0.05 -0.01 0.36 -0.75 4.34 3.98 3gfbB1 ALA 337 HB3 0.01 0.00 0.09 -0.04 1.41 1.47 3gfbB1 GLY 338 H 0.05 0.32 -1.03 -0.55 8.43 7.22 3gfbB1 GLY 338 HA2 0.07 0.04 0.38 -0.51 4.01 4.00 3gfbB1 GLY 338 HA3 0.08 -0.05 0.61 -0.51 4.01 4.14 3gfbB1 LYS 339 H 0.00 0.78 0.16 -0.55 8.42 8.81 3gfbB1 LYS 339 HA -0.24 0.16 0.81 -0.75 4.32 4.30 3gfbB1 LYS 339 HB2 -0.09 0.11 0.05 -0.04 1.87 1.90 3gfbB1 LYS 339 HB3 -0.18 -0.06 0.10 -0.04 1.79 1.60 3gfbB1 LYS 339 HG2 -0.40 -0.03 -0.03 -0.04 1.46 0.96 3gfbB1 LYS 339 HG3 -0.11 0.11 -0.28 -0.04 1.46 1.13 3gfbB1 LYS 339 HD2 -0.13 -0.02 0.00 -0.04 1.69 1.50 3gfbB1 LYS 339 HD3 -0.14 -0.03 -0.01 -0.04 1.68 1.46 3gfbB1 LYS 339 HE2 -0.04 0.05 -0.03 -0.04 2.99 2.94 3gfbB1 LYS 339 HE3 -0.04 -0.02 -0.01 -0.04 2.99 2.88 3gfbB1 THR 340 H 0.09 0.11 -0.07 -0.55 8.28 7.87 3gfbB1 THR 340 HA 0.27 0.17 0.82 -0.75 4.39 4.89 3gfbB1 THR 340 HB -0.05 -0.03 -0.20 -0.04 4.32 4.01 3gfbB1 THR 340 HG23 -0.38 0.01 -0.35 -0.04 1.22 0.46 3gfbB1 GLY 341 H 0.19 0.13 0.04 -0.55 8.43 8.25 3gfbB1 GLY 341 HA2 -0.02 0.02 0.62 -0.51 4.01 4.12 3gfbB1 GLY 341 HA3 0.00 0.35 0.51 -0.51 4.01 4.35 3gfbB1 LYS 342 H -0.00 0.69 0.21 -0.55 8.42 8.77 3gfbB1 LYS 342 HA -0.03 0.13 0.88 -0.75 4.32 4.55 3gfbB1 LYS 342 HB2 -0.01 0.04 -0.05 -0.04 1.87 1.81 3gfbB1 LYS 342 HB3 -0.02 0.00 -0.01 -0.04 1.79 1.72 3gfbB1 LYS 342 HG2 -0.04 -0.02 -0.12 -0.04 1.46 1.25 3gfbB1 LYS 342 HG3 -0.04 0.03 -0.07 -0.04 1.46 1.35 3gfbB1 LYS 342 HD2 -0.03 -0.03 -0.06 -0.04 1.69 1.53 3gfbB1 LYS 342 HD3 -0.02 0.02 -0.03 -0.04 1.68 1.60 3gfbB1 LYS 342 HE2 -0.03 0.06 0.11 -0.04 2.99 3.08 3gfbB1 LYS 342 HE3 -0.03 -0.07 0.05 -0.04 2.99 2.89 3gfbB1 VAL 343 H -0.08 0.16 0.20 -0.55 8.24 7.97 3gfbB1 VAL 343 HA -0.04 0.30 0.90 -0.75 4.13 4.54 3gfbB1 VAL 343 HB -0.24 -0.12 0.14 -0.04 2.12 1.86 3gfbB1 VAL 343 HG13 -0.36 -0.01 -0.26 -0.04 0.97 0.30 3gfbB1 VAL 343 HG23 -0.14 0.04 -0.12 -0.04 0.95 0.69 3gfbB1 VAL 344 H -0.12 0.62 0.28 -0.55 8.24 8.47 3gfbB1 VAL 344 HA -0.23 0.22 0.93 -0.75 4.13 4.29 3gfbB1 VAL 344 HB -0.36 -0.02 0.05 -0.04 2.12 1.75 3gfbB1 VAL 344 HG13 -0.50 0.03 -0.16 -0.04 0.97 0.30 3gfbB1 VAL 344 HG23 -0.08 -0.00 -0.21 -0.04 0.95 0.61 3gfbB1 PHE 345 H -0.12 0.71 0.29 -0.55 8.34 8.68 3gfbB1 PHE 345 HA -0.03 0.18 0.71 -0.75 4.62 4.72 3gfbB1 PHE 345 HB2 -0.02 0.04 0.09 -0.04 3.15 3.22 3gfbB1 PHE 345 HB3 -0.18 -0.02 -0.20 -0.04 3.06 2.62 3gfbB1 PHE 345 HD2 -0.25 0.14 -0.13 -0.04 7.28 7.00 3gfbB1 PHE 345 HE2 -0.56 -0.06 -0.18 -0.04 7.38 6.53 3gfbB1 PHE 345 HZ -0.30 -0.04 -0.06 -0.04 7.32 6.88 3gfbB1 PHE 346 H 0.26 0.76 0.17 -0.55 8.34 8.98 3gfbB1 PHE 346 HA 0.05 0.35 0.64 -0.75 4.62 4.91 3gfbB1 PHE 346 HB2 0.01 -0.03 0.24 -0.04 3.15 3.33 3gfbB1 PHE 346 HB3 0.02 -0.01 0.09 -0.04 3.06 3.13 3gfbB1 PHE 346 HD2 0.02 0.18 -0.04 -0.04 7.28 7.41 3gfbB1 PHE 346 HE2 -0.02 -0.08 -0.10 -0.04 7.38 7.14 3gfbB1 PHE 346 HZ -0.04 -0.04 -0.08 -0.04 7.32 7.12 3gfbB1 PRO 347 HA -0.62 -0.12 0.43 -0.51 4.44 3.61 3gfbB1 PRO 347 HB2 -0.21 0.13 -0.05 -0.04 2.28 2.12 3gfbB1 PRO 347 HB3 -0.60 -0.10 -0.12 -0.04 2.02 1.15 3gfbB1 PRO 347 HG2 0.11 0.26 -0.06 -0.04 2.03 2.30 3gfbB1 PRO 347 HG3 0.05 -0.06 -0.16 -0.04 2.03 1.82 3gfbB1 PRO 347 HD2 0.12 0.26 -0.14 -0.04 3.68 3.88 3gfbB1 PRO 347 HD3 0.04 0.16 -0.52 -0.04 3.65 3.29 3gfbB1 HIS 348 H 0.16 0.28 -0.16 -0.55 8.41 8.14 3gfbB1 HIS 348 HA 0.04 0.13 0.78 -0.75 4.63 4.83 3gfbB1 HIS 348 HB2 0.04 0.05 0.13 -0.04 3.26 3.44 3gfbB1 HIS 348 HB3 0.02 -0.01 0.19 -0.04 3.20 3.36 3gfbB1 HIS 348 HD2 0.01 0.31 -0.00 -0.04 6.97 7.25 3gfbB1 HIS 348 HE1 -0.17 -0.02 0.01 -0.04 7.75 7.52 3gfbB1 LYS 349 H 0.01 0.17 -0.46 -0.55 8.42 7.59 3gfbB1 LYS 349 HA 0.09 0.19 -0.02 -0.75 4.32 3.82 3gfbB1 LYS 349 HB2 0.01 0.01 0.08 -0.04 1.87 1.93 3gfbB1 LYS 349 HB3 0.02 -0.11 0.07 -0.04 1.79 1.74 3gfbB1 LYS 349 HG2 0.01 0.06 -0.04 -0.04 1.46 1.45 3gfbB1 LYS 349 HG3 -0.00 0.03 0.03 -0.04 1.46 1.48 3gfbB1 LYS 349 HD2 0.01 0.02 -0.04 -0.04 1.69 1.64 3gfbB1 LYS 349 HD3 0.02 -0.00 -0.04 -0.04 1.68 1.62 3gfbB1 LYS 349 HE2 0.02 -0.01 -0.12 -0.04 2.99 2.84 3gfbB1 LYS 349 HE3 0.01 -0.13 -0.26 -0.04 2.99 2.57