============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TYR 10 0.840 -13.134 -25.061 43.533 -99.200 -91.000 TRP 11 1.040 -9.871 -28.805 43.160 -99.200 -91.000 TRP6 11 1.020 -7.700 -29.774 43.299 -99.200 -91.000 HIS 18 0.900 -21.065 -21.019 37.527 -99.200 -91.000 PHE 26 1.000 -24.923 -8.066 40.586 -99.200 -91.000 TYR 31 0.840 -12.223 -12.693 40.407 -99.200 -91.000 TYR 36 0.840 -4.113 -24.187 43.901 -99.200 -91.000 TYR 44 0.840 -8.673 -39.300 38.572 -99.200 -91.000 TRP 49 1.040 -5.269 -28.356 48.079 -99.200 -91.000 TRP6 49 1.020 -5.070 -26.159 48.928 -99.200 -91.000 PHE 54 1.000 -1.167 -28.893 55.572 -99.200 -91.000 PHE 60 1.000 -10.816 -24.270 61.053 -99.200 -91.000 TYR 65 0.840 -6.422 -20.203 48.286 -99.200 -91.000 TYR 82 0.840 -14.628 -10.873 53.288 -99.200 -91.000 HIS 87 0.900 -19.480 -5.575 46.923 -99.200 -91.000 PHE 110 1.000 -31.798 -29.823 43.757 -99.200 -91.000 TYR 119 0.840 -16.930 -35.456 41.925 -99.200 -91.000 HIS 123 0.900 -23.829 -40.165 36.527 -99.200 -91.000 TYR 130 0.840 -30.248 -35.563 41.018 -99.200 -91.000 PHE 141 1.000 -34.594 -25.153 45.406 -99.200 -91.000 PHE 144 1.000 -38.257 -19.842 49.841 -99.200 -91.000 PHE 148 1.000 -41.782 -12.718 47.511 -99.200 -91.000 TRP 150 1.040 -33.896 -10.437 42.442 -99.200 -91.000 TRP6 150 1.020 -32.979 -11.382 40.469 -99.200 -91.000 PHE 151 1.000 -35.148 -19.163 44.408 -99.200 -91.000 PHE 158 1.000 -25.517 -15.508 50.997 -99.200 -91.000 PHE 161 1.000 -24.979 -13.376 42.605 -99.200 -91.000 TYR 164 0.840 -27.123 -19.083 36.643 -99.200 -91.000 PHE 173 1.000 -27.886 -35.879 35.334 -99.200 -91.000 PHE 181 1.000 -41.408 -27.510 38.426 -99.200 -91.000 PHE 187 1.000 -33.242 -17.304 40.004 -99.200 -91.000 PHE 191 1.000 -27.533 -15.008 38.455 -99.200 -91.000 TYR 200 0.840 -17.513 -15.749 34.541 -99.200 -91.000 PHE 206 1.000 -19.486 -20.146 32.086 -99.200 -91.000 TRP 218 1.040 -23.177 -35.323 33.847 -99.200 -91.000 TRP6 218 1.020 -23.498 -33.134 34.745 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gtuB1 SER 1 HA -0.00 -0.02 0.17 -0.75 4.49 3.88 3gtuB1 SER 1 HB2 -0.00 -0.03 -0.05 -0.04 3.95 3.83 3gtuB1 SER 1 HB3 -0.00 -0.08 0.12 -0.04 3.93 3.93 3gtuB1 CYS 2 H 0.00 0.09 0.13 -0.55 8.50 8.17 3gtuB1 CYS 2 HA 0.01 0.12 0.46 -0.75 4.58 4.41 3gtuB1 CYS 2 HB2 0.02 -0.02 0.09 -0.04 2.97 3.02 3gtuB1 CYS 2 HB3 0.01 0.08 0.17 -0.04 2.97 3.19 3gtuB1 GLU 3 H 0.01 0.02 -0.03 -0.55 8.60 8.05 3gtuB1 GLU 3 HA 0.01 -0.07 0.27 -0.75 4.29 3.75 3gtuB1 GLU 3 HB2 0.00 0.08 -0.31 -0.04 2.09 1.83 3gtuB1 GLU 3 HB3 0.01 0.09 0.09 -0.04 1.99 2.14 3gtuB1 GLU 3 HG2 0.00 -0.03 -0.01 -0.04 2.34 2.26 3gtuB1 GLU 3 HG3 0.00 0.02 -0.01 -0.04 2.34 2.31 3gtuB1 SER 4 H 0.03 -0.03 -0.16 -0.55 8.46 7.76 3gtuB1 SER 4 HA 0.03 0.17 0.48 -0.75 4.49 4.41 3gtuB1 SER 4 HB2 0.05 -0.06 0.03 -0.04 3.95 3.93 3gtuB1 SER 4 HB3 0.03 0.05 0.06 -0.04 3.93 4.03 3gtuB1 SER 5 H 0.04 -0.01 -0.19 -0.55 8.46 7.76 3gtuB1 SER 5 HA 0.04 -0.07 -0.11 -0.75 4.49 3.59 3gtuB1 SER 5 HB2 0.02 0.18 -0.34 -0.04 3.95 3.78 3gtuB1 SER 5 HB3 0.02 -0.04 0.07 -0.04 3.93 3.94 3gtuB1 MET 6 H 0.09 0.11 -0.29 -0.55 8.47 7.83 3gtuB1 MET 6 HA 0.08 0.16 0.55 -0.75 4.52 4.56 3gtuB1 MET 6 HB2 0.09 0.01 -0.15 -0.04 2.15 2.06 3gtuB1 MET 6 HB3 0.09 -0.04 0.08 -0.04 2.03 2.11 3gtuB1 MET 6 HG2 0.11 0.12 0.02 -0.04 2.63 2.83 3gtuB1 MET 6 HG3 0.13 -0.07 -0.08 -0.04 2.56 2.50 3gtuB1 MET 6 HE3 0.06 0.00 -0.05 -0.04 2.10 2.07 3gtuB1 VAL 7 H 0.10 0.32 0.38 -0.55 8.24 8.49 3gtuB1 VAL 7 HA 0.10 0.42 0.91 -0.75 4.13 4.80 3gtuB1 VAL 7 HB 0.09 -0.02 -0.08 -0.04 2.12 2.06 3gtuB1 VAL 7 HG13 0.07 0.01 0.00 -0.04 0.97 1.01 3gtuB1 VAL 7 HG23 0.18 -0.01 0.11 -0.04 0.95 1.19 3gtuB1 LEU 8 H 0.09 0.68 0.46 -0.55 8.37 9.06 3gtuB1 LEU 8 HA -0.13 0.22 0.97 -0.75 4.35 4.66 3gtuB1 LEU 8 HB2 -0.04 0.01 -0.03 -0.04 1.64 1.54 3gtuB1 LEU 8 HB3 0.11 -0.03 0.14 -0.04 1.64 1.81 3gtuB1 LEU 8 HG -0.09 -0.01 -0.28 -0.04 1.64 1.22 3gtuB1 LEU 8 HD13 -0.16 0.03 -0.08 -0.04 0.93 0.68 3gtuB1 LEU 8 HD23 -0.12 -0.01 -0.13 -0.04 0.89 0.59 3gtuB1 GLY 9 H -0.71 0.68 0.40 -0.55 8.43 8.26 3gtuB1 GLY 9 HA2 -0.30 0.37 1.15 -0.51 4.01 4.73 3gtuB1 GLY 9 HA3 -1.16 -0.01 0.36 -0.51 4.01 2.70 3gtuB1 TYR 10 H -0.08 0.80 0.45 -0.55 8.29 8.90 3gtuB1 TYR 10 HA -0.43 -0.05 0.50 -0.75 4.56 3.83 3gtuB1 TYR 10 HB2 -0.17 0.05 -0.15 -0.04 3.06 2.75 3gtuB1 TYR 10 HB3 -0.06 0.17 -0.06 -0.04 2.98 2.98 3gtuB1 TYR 10 HD2 -0.09 0.14 0.04 -0.04 7.15 7.19 3gtuB1 TYR 10 HE2 0.09 0.12 -0.23 -0.04 6.85 6.79 3gtuB1 TRP 11 H -1.33 0.05 0.15 -0.55 7.97 6.29 3gtuB1 TRP 11 HA -0.09 0.17 0.62 -0.75 4.62 4.57 3gtuB1 TRP 11 HB2 -0.58 -0.03 0.01 -0.04 3.23 2.58 3gtuB1 TRP 11 HB3 -0.20 0.05 0.08 -0.04 3.23 3.12 3gtuB1 TRP 11 HD1 -0.86 -0.03 0.02 -0.04 7.22 6.31 3gtuB1 TRP 11 HE1 -0.25 0.02 0.00 -0.04 10.20 9.93 3gtuB1 TRP 11 HE3 0.00 0.28 -0.24 -0.04 7.59 7.60 3gtuB1 TRP 11 HZ2 -0.07 0.01 -0.01 -0.04 7.44 7.33 3gtuB1 TRP 11 HZ3 0.10 0.13 -0.15 -0.04 7.13 7.18 3gtuB1 TRP 11 HH2 0.14 -0.01 0.05 -0.04 7.19 7.34 3gtuB1 ASP 12 H 0.26 0.41 0.16 -0.55 8.40 8.68 3gtuB1 ASP 12 HA 0.11 0.12 0.48 -0.75 4.63 4.58 3gtuB1 ASP 12 HB2 0.09 -0.05 -0.10 -0.04 2.71 2.61 3gtuB1 ASP 12 HB3 0.09 -0.03 0.14 -0.04 2.70 2.86 3gtuB1 ILE 13 H 0.16 0.58 -0.62 -0.55 8.25 7.82 3gtuB1 ILE 13 HA 0.05 0.31 0.66 -0.75 4.18 4.45 3gtuB1 ILE 13 HB 0.08 -0.15 -0.27 -0.04 1.89 1.51 3gtuB1 ILE 13 HG12 0.01 -0.17 -0.51 -0.04 1.49 0.77 3gtuB1 ILE 13 HG13 -0.12 -0.17 -0.24 -0.04 1.21 0.63 3gtuB1 ILE 13 HG23 0.05 -0.00 -0.45 -0.04 0.93 0.49 3gtuB1 ILE 13 HD13 -0.06 0.15 -0.19 -0.04 0.88 0.74 3gtuB1 ARG 14 H 0.07 0.78 0.05 -0.55 8.46 8.80 3gtuB1 ARG 14 HA 0.24 0.01 0.42 -0.75 4.34 4.25 3gtuB1 ARG 14 HB2 0.02 0.12 -0.01 -0.04 1.90 2.00 3gtuB1 ARG 14 HB3 0.01 0.07 0.26 -0.04 1.80 2.10 3gtuB1 ARG 14 HG2 0.01 -0.00 -0.19 -0.04 1.67 1.44 3gtuB1 ARG 14 HG3 -0.08 -0.07 -0.02 -0.04 1.67 1.45 3gtuB1 ARG 14 HD2 -0.22 0.08 -0.03 -0.04 3.22 3.01 3gtuB1 ARG 14 HD3 -0.12 -0.00 0.02 -0.04 3.22 3.08 3gtuB1 GLY 15 H 0.12 0.61 0.14 -0.55 8.43 8.75 3gtuB1 GLY 15 HA2 0.15 0.12 0.35 -0.51 4.01 4.12 3gtuB1 GLY 15 HA3 0.31 -0.10 0.29 -0.51 4.01 4.00 3gtuB1 LEU 16 H 0.24 0.12 0.16 -0.55 8.37 8.34 3gtuB1 LEU 16 HA -0.00 0.09 0.48 -0.75 4.35 4.17 3gtuB1 LEU 16 HB2 -0.27 0.03 0.17 -0.04 1.64 1.53 3gtuB1 LEU 16 HB3 -0.17 -0.05 0.11 -0.04 1.64 1.49 3gtuB1 LEU 16 HG 0.09 0.00 0.09 -0.04 1.64 1.79 3gtuB1 LEU 16 HD13 0.04 0.00 0.12 -0.04 0.93 1.05 3gtuB1 LEU 16 HD23 0.01 -0.00 0.04 -0.04 0.89 0.90 3gtuB1 ALA 17 H -0.30 0.30 -0.11 -0.55 8.40 7.73 3gtuB1 ALA 17 HA -0.26 0.01 0.42 -0.75 4.34 3.76 3gtuB1 ALA 17 HB3 -0.26 0.06 0.04 -0.04 1.41 1.21 3gtuB1 HIS 18 H 0.16 0.48 -0.37 -0.55 8.41 8.14 3gtuB1 HIS 18 HA 0.13 0.06 0.33 -0.75 4.63 4.40 3gtuB1 HIS 18 HB2 0.15 0.12 -0.06 -0.04 3.26 3.44 3gtuB1 HIS 18 HB3 0.10 -0.03 0.02 -0.04 3.20 3.24 3gtuB1 HIS 18 HD2 0.38 0.01 -0.00 -0.04 6.97 7.31 3gtuB1 HIS 18 HE1 0.38 0.02 -0.08 -0.04 7.75 8.02 3gtuB1 ALA 19 H 0.08 0.23 -0.17 -0.55 8.40 7.99 3gtuB1 ALA 19 HA 0.04 0.11 0.38 -0.75 4.34 4.11 3gtuB1 ALA 19 HB3 0.07 0.01 -0.08 -0.04 1.41 1.38 3gtuB1 ILE 20 H -0.08 0.20 -0.38 -0.55 8.25 7.44 3gtuB1 ILE 20 HA -0.17 0.02 0.37 -0.75 4.18 3.64 3gtuB1 ILE 20 HB -0.16 0.17 0.08 -0.04 1.89 1.93 3gtuB1 ILE 20 HG12 -0.13 -0.05 -0.07 -0.04 1.49 1.20 3gtuB1 ILE 20 HG13 -0.12 0.01 0.02 -0.04 1.21 1.08 3gtuB1 ILE 20 HG23 -0.19 -0.00 -0.17 -0.04 0.93 0.53 3gtuB1 ILE 20 HD13 -0.17 -0.02 -0.07 -0.04 0.88 0.58 3gtuB1 ARG 21 H -0.13 0.71 -0.01 -0.55 8.46 8.48 3gtuB1 ARG 21 HA -0.33 0.03 0.34 -0.75 4.34 3.62 3gtuB1 ARG 21 HB2 -0.11 0.10 0.08 -0.04 1.90 1.93 3gtuB1 ARG 21 HB3 -0.16 -0.01 -0.05 -0.04 1.80 1.53 3gtuB1 ARG 21 HG2 0.06 -0.04 -0.06 -0.04 1.67 1.58 3gtuB1 ARG 21 HG3 -0.01 0.15 -0.02 -0.04 1.67 1.75 3gtuB1 ARG 21 HD2 0.27 0.00 -0.17 -0.04 3.22 3.28 3gtuB1 ARG 21 HD3 0.34 -0.01 -0.11 -0.04 3.22 3.39 3gtuB1 LEU 22 H -0.23 0.50 -0.22 -0.55 8.37 7.87 3gtuB1 LEU 22 HA -0.32 0.04 0.37 -0.75 4.35 3.68 3gtuB1 LEU 22 HB2 0.09 0.06 0.12 -0.04 1.64 1.87 3gtuB1 LEU 22 HB3 0.21 -0.06 -0.02 -0.04 1.64 1.74 3gtuB1 LEU 22 HG -0.45 0.15 0.05 -0.04 1.64 1.35 3gtuB1 LEU 22 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.79 3gtuB1 LEU 22 HD23 -0.19 -0.01 -0.04 -0.04 0.89 0.61 3gtuB1 LEU 23 H -0.19 0.49 -0.20 -0.55 8.37 7.93 3gtuB1 LEU 23 HA -0.54 -0.02 0.37 -0.75 4.35 3.41 3gtuB1 LEU 23 HB2 -0.71 0.01 0.12 -0.04 1.64 1.02 3gtuB1 LEU 23 HB3 -0.32 0.10 0.13 -0.04 1.64 1.51 3gtuB1 LEU 23 HG -0.26 0.04 -0.27 -0.04 1.64 1.11 3gtuB1 LEU 23 HD13 -0.65 -0.02 -0.03 -0.04 0.93 0.18 3gtuB1 LEU 23 HD23 -0.26 -0.03 -0.01 -0.04 0.89 0.55 3gtuB1 LEU 24 H -0.27 0.63 -0.17 -0.55 8.37 8.02 3gtuB1 LEU 24 HA -0.17 -0.03 0.32 -0.75 4.35 3.72 3gtuB1 LEU 24 HB2 -0.54 0.13 0.12 -0.04 1.64 1.30 3gtuB1 LEU 24 HB3 -0.45 0.07 -0.07 -0.04 1.64 1.14 3gtuB1 LEU 24 HG -0.32 0.02 -0.04 -0.04 1.64 1.25 3gtuB1 LEU 24 HD13 -0.98 -0.02 -0.19 -0.04 0.93 -0.30 3gtuB1 LEU 24 HD23 -0.17 -0.01 -0.13 -0.04 0.89 0.54 3gtuB1 GLU 25 H -0.16 0.55 -0.18 -0.55 8.60 8.26 3gtuB1 GLU 25 HA 0.02 0.02 0.36 -0.75 4.29 3.94 3gtuB1 GLU 25 HB2 -0.15 0.09 0.15 -0.04 2.09 2.14 3gtuB1 GLU 25 HB3 -0.03 -0.03 -0.04 -0.04 1.99 1.85 3gtuB1 GLU 25 HG2 -0.18 0.24 0.05 -0.04 2.34 2.41 3gtuB1 GLU 25 HG3 -0.54 -0.06 -0.05 -0.04 2.34 1.65 3gtuB1 PHE 26 H 0.09 0.72 -0.03 -0.55 8.34 8.57 3gtuB1 PHE 26 HA -0.08 -0.11 0.36 -0.75 4.62 4.03 3gtuB1 PHE 26 HB2 0.05 -0.02 0.07 -0.04 3.15 3.21 3gtuB1 PHE 26 HB3 -0.01 0.11 0.13 -0.04 3.06 3.25 3gtuB1 PHE 26 HD2 -0.08 -0.03 -0.05 -0.04 7.28 7.07 3gtuB1 PHE 26 HE2 -0.07 -0.01 -0.04 -0.04 7.38 7.22 3gtuB1 PHE 26 HZ -0.07 -0.01 -0.03 -0.04 7.32 7.17 3gtuB1 THR 27 H -0.10 0.55 -0.25 -0.55 8.28 7.93 3gtuB1 THR 27 HA -0.51 0.08 0.49 -0.75 4.39 3.69 3gtuB1 THR 27 HB -1.25 -0.02 0.12 -0.04 4.32 3.13 3gtuB1 THR 27 HG23 -0.16 -0.01 -0.04 -0.04 1.22 0.96 3gtuB1 ASP 28 H -0.17 0.51 -0.63 -0.55 8.40 7.57 3gtuB1 ASP 28 HA -0.06 0.06 0.28 -0.75 4.63 4.16 3gtuB1 ASP 28 HB2 -0.13 0.12 -0.14 -0.04 2.71 2.52 3gtuB1 ASP 28 HB3 -0.06 -0.12 0.23 -0.04 2.70 2.71 3gtuB1 THR 29 H -0.06 0.60 -0.19 -0.55 8.28 8.08 3gtuB1 THR 29 HA 0.04 0.03 0.53 -0.75 4.39 4.23 3gtuB1 THR 29 HB -0.02 -0.04 0.07 -0.04 4.32 4.30 3gtuB1 THR 29 HG23 0.06 -0.02 -0.20 -0.04 1.22 1.02 3gtuB1 SER 30 H 0.05 0.10 0.21 -0.55 8.46 8.27 3gtuB1 SER 30 HA 0.06 0.12 0.48 -0.75 4.49 4.39 3gtuB1 SER 30 HB2 0.02 0.09 0.17 -0.04 3.95 4.20 3gtuB1 SER 30 HB3 0.04 -0.27 0.25 -0.04 3.93 3.91 3gtuB1 TYR 31 H 0.00 0.28 0.23 -0.55 8.29 8.25 3gtuB1 TYR 31 HA 0.01 0.04 0.72 -0.75 4.56 4.57 3gtuB1 TYR 31 HB2 -0.00 0.25 0.02 -0.04 3.06 3.29 3gtuB1 TYR 31 HB3 -0.00 -0.04 -0.36 -0.04 2.98 2.53 3gtuB1 TYR 31 HD2 -0.02 0.23 -0.17 -0.04 7.15 7.14 3gtuB1 TYR 31 HE2 -0.01 -0.02 -0.14 -0.04 6.85 6.64 3gtuB1 GLU 32 H 0.11 0.75 -0.01 -0.55 8.60 8.90 3gtuB1 GLU 32 HA -0.15 0.10 0.81 -0.75 4.29 4.29 3gtuB1 GLU 32 HB2 -0.01 -0.00 -0.08 -0.04 2.09 1.95 3gtuB1 GLU 32 HB3 0.03 0.04 -0.05 -0.04 1.99 1.96 3gtuB1 GLU 32 HG2 -0.01 0.04 -0.12 -0.04 2.34 2.21 3gtuB1 GLU 32 HG3 -0.04 -0.03 0.06 -0.04 2.34 2.29 3gtuB1 GLU 33 H -0.06 0.19 0.18 -0.55 8.60 8.35 3gtuB1 GLU 33 HA 0.08 0.20 1.13 -0.75 4.29 4.94 3gtuB1 GLU 33 HB2 0.13 -0.02 -0.09 -0.04 2.09 2.07 3gtuB1 GLU 33 HB3 0.04 -0.03 -0.00 -0.04 1.99 1.95 3gtuB1 GLU 33 HG2 0.06 0.00 -0.19 -0.04 2.34 2.17 3gtuB1 GLU 33 HG3 0.13 0.05 0.02 -0.04 2.34 2.50 3gtuB1 LYS 34 H -0.06 0.87 0.35 -0.55 8.42 9.03 3gtuB1 LYS 34 HA -0.12 0.11 0.89 -0.75 4.32 4.45 3gtuB1 LYS 34 HB2 -0.04 0.01 -0.13 -0.04 1.87 1.68 3gtuB1 LYS 34 HB3 -0.12 -0.03 0.09 -0.04 1.79 1.69 3gtuB1 LYS 34 HG2 -0.05 -0.02 -0.08 -0.04 1.46 1.27 3gtuB1 LYS 34 HG3 -0.75 -0.02 -0.30 -0.04 1.46 0.35 3gtuB1 LYS 34 HD2 -0.18 0.01 0.06 -0.04 1.69 1.54 3gtuB1 LYS 34 HD3 -0.06 0.00 -0.02 -0.04 1.68 1.56 3gtuB1 LYS 34 HE2 -0.04 -0.02 -0.06 -0.04 2.99 2.83 3gtuB1 LYS 34 HE3 -0.39 0.03 -0.10 -0.04 2.99 2.49 3gtuB1 ARG 35 H -0.14 0.17 0.10 -0.55 8.46 8.03 3gtuB1 ARG 35 HA -0.10 0.42 0.79 -0.75 4.34 4.69 3gtuB1 ARG 35 HB2 -0.02 -0.03 0.04 -0.04 1.90 1.84 3gtuB1 ARG 35 HB3 0.03 -0.03 -0.15 -0.04 1.80 1.60 3gtuB1 ARG 35 HG2 0.06 0.11 -0.18 -0.04 1.67 1.62 3gtuB1 ARG 35 HG3 0.01 -0.08 -0.24 -0.04 1.67 1.32 3gtuB1 ARG 35 HD2 0.03 -0.02 -0.07 -0.04 3.22 3.12 3gtuB1 ARG 35 HD3 0.05 0.01 -0.08 -0.04 3.22 3.16 3gtuB1 TYR 36 H 0.02 0.44 0.33 -0.55 8.29 8.53 3gtuB1 TYR 36 HA 0.08 0.15 0.83 -0.75 4.56 4.86 3gtuB1 TYR 36 HB2 -0.51 -0.10 -0.07 -0.04 3.06 2.33 3gtuB1 TYR 36 HB3 -0.04 0.00 -0.12 -0.04 2.98 2.78 3gtuB1 TYR 36 HD2 -0.19 -0.03 -0.23 -0.04 7.15 6.66 3gtuB1 TYR 36 HE2 0.08 0.01 -0.07 -0.04 6.85 6.83 3gtuB1 THR 37 H 0.25 0.15 0.14 -0.55 8.28 8.28 3gtuB1 THR 37 HA 0.21 0.09 0.71 -0.75 4.39 4.65 3gtuB1 THR 37 HB 0.15 -0.04 0.03 -0.04 4.32 4.42 3gtuB1 THR 37 HG23 0.08 0.07 0.09 -0.04 1.22 1.43 3gtuB1 CYS 38 H 0.10 0.21 0.20 -0.55 8.50 8.46 3gtuB1 CYS 38 HA 0.14 0.22 0.86 -0.75 4.58 5.04 3gtuB1 CYS 38 HB2 -0.44 -0.04 -0.07 -0.04 2.97 2.37 3gtuB1 CYS 38 HB3 -0.14 -0.02 0.02 -0.04 2.97 2.79 3gtuB1 GLY 39 H 0.09 0.12 -0.18 -0.55 8.43 7.91 3gtuB1 GLY 39 HA2 0.04 0.08 0.68 -0.51 4.01 4.30 3gtuB1 GLY 39 HA3 0.04 -0.15 0.48 -0.51 4.01 3.87 3gtuB1 GLU 40 H -0.00 0.08 0.22 -0.55 8.60 8.35 3gtuB1 GLU 40 HA 0.11 0.17 0.69 -0.75 4.29 4.52 3gtuB1 GLU 40 HB2 0.00 0.05 0.07 -0.04 2.09 2.18 3gtuB1 GLU 40 HB3 0.02 0.04 0.07 -0.04 1.99 2.07 3gtuB1 GLU 40 HG2 -0.01 -0.11 0.17 -0.04 2.34 2.36 3gtuB1 GLU 40 HG3 -0.03 0.01 -0.07 -0.04 2.34 2.20 3gtuB1 ALA 41 H -0.11 -0.09 -0.00 -0.55 8.40 7.65 3gtuB1 ALA 41 HA -0.15 0.15 0.37 -0.75 4.34 3.95 3gtuB1 ALA 41 HB3 -0.10 0.01 0.09 -0.04 1.41 1.37 3gtuB1 PRO 42 HA -0.34 0.13 0.33 -0.51 4.44 4.05 3gtuB1 PRO 42 HB2 -0.10 -0.03 0.02 -0.04 2.28 2.13 3gtuB1 PRO 42 HB3 -0.08 0.05 0.09 -0.04 2.02 2.03 3gtuB1 PRO 42 HG2 -0.07 0.03 0.08 -0.04 2.03 2.04 3gtuB1 PRO 42 HG3 -0.08 0.09 0.10 -0.04 2.03 2.09 3gtuB1 PRO 42 HD2 -0.11 0.05 0.18 -0.04 3.68 3.75 3gtuB1 PRO 42 HD3 -0.12 0.16 0.20 -0.04 3.65 3.85 3gtuB1 ASP 43 H -0.17 0.05 -0.44 -0.55 8.40 7.29 3gtuB1 ASP 43 HA -0.05 0.12 0.58 -0.75 4.63 4.52 3gtuB1 ASP 43 HB2 -0.06 -0.05 0.13 -0.04 2.71 2.69 3gtuB1 ASP 43 HB3 -0.02 -0.01 0.00 -0.04 2.70 2.64 3gtuB1 TYR 44 H 0.04 0.28 -0.02 -0.55 8.29 8.04 3gtuB1 TYR 44 HA -0.03 0.19 0.31 -0.75 4.56 4.28 3gtuB1 TYR 44 HB2 -0.04 -0.06 0.18 -0.04 3.06 3.11 3gtuB1 TYR 44 HB3 -0.09 -0.09 0.11 -0.04 2.98 2.88 3gtuB1 TYR 44 HD2 -0.05 0.21 0.08 -0.04 7.15 7.35 3gtuB1 TYR 44 HE2 -0.04 -0.00 -0.08 -0.04 6.85 6.69 3gtuB1 ASP 45 H 0.03 0.48 0.32 -0.55 8.40 8.68 3gtuB1 ASP 45 HA 0.08 0.00 0.34 -0.75 4.63 4.31 3gtuB1 ASP 45 HB2 0.04 0.12 0.15 -0.04 2.71 2.98 3gtuB1 ASP 45 HB3 0.06 -0.01 0.24 -0.04 2.70 2.94 3gtuB1 ARG 46 H 0.14 0.23 0.26 -0.55 8.46 8.54 3gtuB1 ARG 46 HA 0.33 0.27 0.94 -0.75 4.34 5.12 3gtuB1 ARG 46 HB2 0.72 -0.06 0.22 -0.04 1.90 2.74 3gtuB1 ARG 46 HB3 0.13 0.07 0.09 -0.04 1.80 2.05 3gtuB1 ARG 46 HG2 0.15 0.19 0.16 -0.04 1.67 2.12 3gtuB1 ARG 46 HG3 0.22 -0.05 0.01 -0.04 1.67 1.81 3gtuB1 ARG 46 HD2 0.18 0.04 0.03 -0.04 3.22 3.42 3gtuB1 ARG 46 HD3 0.39 -0.04 0.03 -0.04 3.22 3.55 3gtuB1 SER 47 H 0.15 0.14 -0.21 -0.55 8.46 7.99 3gtuB1 SER 47 HA 0.09 0.07 0.37 -0.75 4.49 4.25 3gtuB1 SER 47 HB2 0.06 0.07 -0.01 -0.04 3.95 4.03 3gtuB1 SER 47 HB3 0.07 0.03 0.07 -0.04 3.93 4.06 3gtuB1 GLN 48 H 0.21 0.15 -0.28 -0.55 8.47 8.01 3gtuB1 GLN 48 HA 0.17 0.06 0.29 -0.75 4.36 4.12 3gtuB1 GLN 48 HB2 0.23 0.01 0.08 -0.04 2.15 2.42 3gtuB1 GLN 48 HB3 0.37 0.10 0.02 -0.04 2.02 2.46 3gtuB1 GLN 48 HG2 0.45 0.03 -0.03 -0.04 2.40 2.80 3gtuB1 GLN 48 HG3 0.21 0.01 0.08 -0.04 2.39 2.65 3gtuB1 GLN 48 HE21 0.14 0.01 0.04 -0.04 6.97 7.12 3gtuB1 GLN 48 HE22 0.17 0.00 0.01 -0.04 7.69 7.83 3gtuB1 TRP 49 H 0.31 0.29 -0.46 -0.55 7.97 7.56 3gtuB1 TRP 49 HA -0.67 0.12 0.58 -0.75 4.62 3.89 3gtuB1 TRP 49 HB2 -0.90 -0.03 -0.02 -0.04 3.23 2.24 3gtuB1 TRP 49 HB3 -0.12 0.15 0.13 -0.04 3.23 3.35 3gtuB1 TRP 49 HD1 0.01 0.01 -0.05 -0.04 7.22 7.14 3gtuB1 TRP 49 HE1 -0.12 0.02 -0.14 -0.04 10.20 9.93 3gtuB1 TRP 49 HE3 -1.04 0.02 -0.02 -0.04 7.59 6.51 3gtuB1 TRP 49 HZ2 -0.20 -0.01 -0.32 -0.04 7.44 6.86 3gtuB1 TRP 49 HZ3 -0.23 0.04 -0.13 -0.04 7.13 6.77 3gtuB1 TRP 49 HH2 -0.24 0.04 -0.04 -0.04 7.19 6.90 3gtuB1 LEU 50 H -0.01 0.31 0.08 -0.55 8.37 8.21 3gtuB1 LEU 50 HA -0.71 0.01 0.34 -0.75 4.35 3.24 3gtuB1 LEU 50 HB2 -0.01 -0.04 0.16 -0.04 1.64 1.70 3gtuB1 LEU 50 HB3 -0.07 0.03 -0.01 -0.04 1.64 1.54 3gtuB1 LEU 50 HG -0.08 0.02 0.02 -0.04 1.64 1.57 3gtuB1 LEU 50 HD13 0.05 0.04 -0.01 -0.04 0.93 0.97 3gtuB1 LEU 50 HD23 0.07 -0.02 -0.07 -0.04 0.89 0.83 3gtuB1 ASP 51 H -0.08 0.53 -0.36 -0.55 8.40 7.95 3gtuB1 ASP 51 HA -0.05 0.04 0.40 -0.75 4.63 4.27 3gtuB1 ASP 51 HB2 0.02 0.06 -0.00 -0.04 2.71 2.74 3gtuB1 ASP 51 HB3 0.00 -0.01 -0.04 -0.04 2.70 2.62 3gtuB1 VAL 52 H -0.16 0.32 -0.15 -0.55 8.24 7.71 3gtuB1 VAL 52 HA -0.08 0.17 0.68 -0.75 4.13 4.14 3gtuB1 VAL 52 HB 0.02 -0.03 0.02 -0.04 2.12 2.09 3gtuB1 VAL 52 HG13 0.08 -0.00 -0.07 -0.04 0.97 0.94 3gtuB1 VAL 52 HG23 0.14 0.03 -0.04 -0.04 0.95 1.04 3gtuB1 LYS 53 H -0.72 0.31 -0.31 -0.55 8.42 7.16 3gtuB1 LYS 53 HA -1.57 0.00 0.26 -0.75 4.32 2.26 3gtuB1 LYS 53 HB2 -2.05 -0.01 -0.09 -0.04 1.87 -0.32 3gtuB1 LYS 53 HB3 -1.00 0.13 0.06 -0.04 1.79 0.93 3gtuB1 LYS 53 HG2 -1.71 0.02 -0.32 -0.04 1.46 -0.59 3gtuB1 LYS 53 HG3 -1.16 -0.06 -0.11 -0.04 1.46 0.09 3gtuB1 LYS 53 HD2 -0.79 -0.06 -0.10 -0.04 1.69 0.70 3gtuB1 LYS 53 HD3 -0.84 0.02 -0.05 -0.04 1.68 0.76 3gtuB1 LYS 53 HE2 -0.69 0.02 -0.08 -0.04 2.99 2.19 3gtuB1 LYS 53 HE3 -0.14 0.04 -0.16 -0.04 2.99 2.69 3gtuB1 PHE 54 H -0.23 0.23 -0.33 -0.55 8.34 7.47 3gtuB1 PHE 54 HA -0.16 0.15 0.71 -0.75 4.62 4.56 3gtuB1 PHE 54 HB2 -0.14 0.05 0.05 -0.04 3.15 3.07 3gtuB1 PHE 54 HB3 -0.11 0.01 0.18 -0.04 3.06 3.10 3gtuB1 PHE 54 HD2 -0.14 0.06 0.00 -0.04 7.28 7.16 3gtuB1 PHE 54 HE2 -0.10 0.01 -0.02 -0.04 7.38 7.23 3gtuB1 PHE 54 HZ -0.07 -0.01 -0.03 -0.04 7.32 7.17 3gtuB1 LYS 55 H -0.15 0.63 -0.38 -0.55 8.42 7.97 3gtuB1 LYS 55 HA -0.02 0.17 0.87 -0.75 4.32 4.59 3gtuB1 LYS 55 HB2 -0.04 0.07 0.06 -0.04 1.87 1.92 3gtuB1 LYS 55 HB3 -0.02 -0.03 0.16 -0.04 1.79 1.86 3gtuB1 LYS 55 HG2 -0.01 0.03 -0.12 -0.04 1.46 1.32 3gtuB1 LYS 55 HG3 -0.02 -0.09 -0.28 -0.04 1.46 1.03 3gtuB1 LYS 55 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 3gtuB1 LYS 55 HD3 -0.01 -0.04 -0.00 -0.04 1.68 1.59 3gtuB1 LYS 55 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.87 3gtuB1 LYS 55 HE3 -0.01 0.17 0.05 -0.04 2.99 3.15 3gtuB1 LEU 56 H -0.12 0.17 -0.04 -0.55 8.37 7.83 3gtuB1 LEU 56 HA -0.07 0.23 0.74 -0.75 4.35 4.49 3gtuB1 LEU 56 HB2 -0.22 -0.00 0.01 -0.04 1.64 1.39 3gtuB1 LEU 56 HB3 -0.28 -0.00 0.06 -0.04 1.64 1.38 3gtuB1 LEU 56 HG -0.13 0.19 -0.12 -0.04 1.64 1.54 3gtuB1 LEU 56 HD13 -0.31 -0.01 -0.09 -0.04 0.93 0.47 3gtuB1 LEU 56 HD23 -0.02 0.01 -0.10 -0.04 0.89 0.74 3gtuB1 ASP 57 H -0.05 0.08 -0.30 -0.55 8.40 7.57 3gtuB1 ASP 57 HA -0.04 0.04 0.17 -0.75 4.63 4.04 3gtuB1 ASP 57 HB2 -0.04 0.23 -0.06 -0.04 2.71 2.80 3gtuB1 ASP 57 HB3 -0.03 -0.03 0.17 -0.04 2.70 2.77 3gtuB1 LEU 58 H -0.07 0.06 -0.18 -0.55 8.37 7.63 3gtuB1 LEU 58 HA -0.03 0.18 0.61 -0.75 4.35 4.35 3gtuB1 LEU 58 HB2 -0.04 -0.01 -0.10 -0.04 1.64 1.45 3gtuB1 LEU 58 HB3 0.02 -0.04 -0.28 -0.04 1.64 1.30 3gtuB1 LEU 58 HG -0.16 -0.04 -0.27 -0.04 1.64 1.14 3gtuB1 LEU 58 HD13 -0.11 0.00 -0.03 -0.04 0.93 0.76 3gtuB1 LEU 58 HD23 -0.06 0.04 -0.25 -0.04 0.89 0.58 3gtuB1 ASP 59 H -0.02 0.20 0.07 -0.55 8.40 8.10 3gtuB1 ASP 59 HA -0.21 0.09 0.30 -0.75 4.63 4.06 3gtuB1 ASP 59 HB2 0.04 -0.04 0.07 -0.04 2.71 2.74 3gtuB1 ASP 59 HB3 -0.40 -0.00 0.04 -0.04 2.70 2.30 3gtuB1 PHE 60 H 0.13 0.07 -0.36 -0.55 8.34 7.63 3gtuB1 PHE 60 HA 0.03 0.21 0.69 -0.75 4.62 4.80 3gtuB1 PHE 60 HB2 0.02 -0.10 0.05 -0.04 3.15 3.08 3gtuB1 PHE 60 HB3 0.03 0.03 -0.02 -0.04 3.06 3.05 3gtuB1 PHE 60 HD2 0.01 -0.03 -0.07 -0.04 7.28 7.15 3gtuB1 PHE 60 HE2 0.01 -0.01 -0.04 -0.04 7.38 7.29 3gtuB1 PHE 60 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.24 3gtuB1 PRO 61 HA 0.08 -0.02 0.36 -0.51 4.44 4.36 3gtuB1 PRO 61 HB2 -0.23 -0.05 0.03 -0.04 2.28 1.99 3gtuB1 PRO 61 HB3 -0.33 0.17 0.03 -0.04 2.02 1.84 3gtuB1 PRO 61 HG2 -0.11 -0.00 -0.00 -0.04 2.03 1.87 3gtuB1 PRO 61 HG3 -0.10 0.07 0.03 -0.04 2.03 1.99 3gtuB1 PRO 61 HD2 0.07 0.06 0.07 -0.04 3.68 3.84 3gtuB1 PRO 61 HD3 -0.02 0.33 -0.34 -0.04 3.65 3.59 3gtuB1 ASN 62 H 0.25 0.31 0.25 -0.55 8.53 8.79 3gtuB1 ASN 62 HA 0.21 0.06 0.54 -0.75 4.76 4.82 3gtuB1 ASN 62 HB2 0.13 0.18 -0.44 -0.04 2.88 2.70 3gtuB1 ASN 62 HB3 0.07 -0.08 -0.08 -0.04 2.79 2.67 3gtuB1 ASN 62 HD21 0.04 -0.02 0.03 -0.04 7.03 7.04 3gtuB1 ASN 62 HD22 0.04 -0.03 -0.03 -0.04 7.74 7.68 3gtuB1 LEU 63 H -0.06 0.22 0.18 -0.55 8.37 8.16 3gtuB1 LEU 63 HA -0.19 0.14 0.71 -0.75 4.35 4.25 3gtuB1 LEU 63 HB2 -0.50 -0.03 0.09 -0.04 1.64 1.17 3gtuB1 LEU 63 HB3 -0.35 -0.05 0.05 -0.04 1.64 1.24 3gtuB1 LEU 63 HG -2.33 0.00 -0.33 -0.04 1.64 -1.06 3gtuB1 LEU 63 HD13 -2.20 -0.03 -0.09 -0.04 0.93 -1.43 3gtuB1 LEU 63 HD23 -0.83 0.04 -0.14 -0.04 0.89 -0.08 3gtuB1 PRO 64 HA -0.09 0.26 0.60 -0.51 4.44 4.70 3gtuB1 PRO 64 HB2 -0.22 0.10 -0.01 -0.04 2.28 2.11 3gtuB1 PRO 64 HB3 -0.45 -0.01 0.12 -0.04 2.02 1.64 3gtuB1 PRO 64 HG2 -0.16 -0.04 -0.11 -0.04 2.03 1.68 3gtuB1 PRO 64 HG3 -0.37 0.01 -0.04 -0.04 2.03 1.60 3gtuB1 PRO 64 HD2 -0.10 -0.03 0.35 -0.04 3.68 3.87 3gtuB1 PRO 64 HD3 -0.34 0.03 0.25 -0.04 3.65 3.55 3gtuB1 TYR 65 H -0.36 0.56 0.43 -0.55 8.29 8.37 3gtuB1 TYR 65 HA -0.04 0.20 0.90 -0.75 4.56 4.87 3gtuB1 TYR 65 HB2 0.01 0.08 0.09 -0.04 3.06 3.20 3gtuB1 TYR 65 HB3 -0.03 0.14 -0.04 -0.04 2.98 3.01 3gtuB1 TYR 65 HD2 -0.10 0.07 -0.21 -0.04 7.15 6.87 3gtuB1 TYR 65 HE2 0.15 0.00 -0.10 -0.04 6.85 6.85 3gtuB1 LEU 66 H 0.12 0.66 0.32 -0.55 8.37 8.91 3gtuB1 LEU 66 HA 0.03 0.35 1.03 -0.75 4.35 5.01 3gtuB1 LEU 66 HB2 -0.03 -0.05 -0.16 -0.04 1.64 1.36 3gtuB1 LEU 66 HB3 -0.00 -0.07 0.06 -0.04 1.64 1.58 3gtuB1 LEU 66 HG 0.06 0.01 -0.36 -0.04 1.64 1.32 3gtuB1 LEU 66 HD13 0.01 0.05 -0.25 -0.04 0.93 0.70 3gtuB1 LEU 66 HD23 0.11 -0.02 -0.12 -0.04 0.89 0.83 3gtuB1 LEU 67 H 0.13 0.63 0.25 -0.55 8.37 8.84 3gtuB1 LEU 67 HA 0.06 0.20 0.95 -0.75 4.35 4.81 3gtuB1 LEU 67 HB2 0.13 -0.09 0.26 -0.04 1.64 1.90 3gtuB1 LEU 67 HB3 0.07 0.09 0.04 -0.04 1.64 1.80 3gtuB1 LEU 67 HG 0.42 -0.02 -0.11 -0.04 1.64 1.89 3gtuB1 LEU 67 HD13 0.08 0.00 -0.01 -0.04 0.93 0.96 3gtuB1 LEU 67 HD23 0.02 0.04 -0.18 -0.04 0.89 0.72 3gtuB1 ASP 68 H 0.02 0.88 0.13 -0.55 8.40 8.88 3gtuB1 ASP 68 HA 0.08 0.12 0.89 -0.75 4.63 4.96 3gtuB1 ASP 68 HB2 0.17 -0.04 -0.05 -0.04 2.71 2.75 3gtuB1 ASP 68 HB3 0.13 0.02 0.20 -0.04 2.70 3.01 3gtuB1 GLY 69 H 0.05 0.24 -0.07 -0.55 8.43 8.09 3gtuB1 GLY 69 HA2 0.03 0.08 0.30 -0.51 4.01 3.91 3gtuB1 GLY 69 HA3 0.03 0.01 0.46 -0.51 4.01 4.00 3gtuB1 LYS 70 H 0.02 0.14 0.25 -0.55 8.42 8.27 3gtuB1 LYS 70 HA 0.00 0.13 0.49 -0.75 4.32 4.20 3gtuB1 LYS 70 HB2 -0.00 -0.00 0.10 -0.04 1.87 1.93 3gtuB1 LYS 70 HB3 0.00 -0.00 0.10 -0.04 1.79 1.86 3gtuB1 LYS 70 HG2 0.01 -0.00 0.05 -0.04 1.46 1.48 3gtuB1 LYS 70 HG3 0.02 -0.05 0.17 -0.04 1.46 1.56 3gtuB1 LYS 70 HD2 0.02 0.07 -0.08 -0.04 1.69 1.66 3gtuB1 LYS 70 HD3 0.01 -0.02 -0.08 -0.04 1.68 1.54 3gtuB1 LYS 70 HE2 0.03 0.01 0.04 -0.04 2.99 3.04 3gtuB1 LYS 70 HE3 0.04 -0.00 -0.00 -0.04 2.99 2.99 3gtuB1 ASN 71 H 0.00 0.55 -0.28 -0.55 8.53 8.26 3gtuB1 ASN 71 HA -0.07 0.13 0.84 -0.75 4.76 4.91 3gtuB1 ASN 71 HB2 -0.04 0.12 0.19 -0.04 2.88 3.10 3gtuB1 ASN 71 HB3 -0.33 -0.04 -0.03 -0.04 2.79 2.35 3gtuB1 ASN 71 HD21 0.07 -0.01 -0.02 -0.04 7.03 7.03 3gtuB1 ASN 71 HD22 0.16 0.02 0.02 -0.04 7.74 7.89 3gtuB1 LYS 72 H -0.06 0.25 0.11 -0.55 8.42 8.17 3gtuB1 LYS 72 HA -0.02 0.25 1.07 -0.75 4.32 4.86 3gtuB1 LYS 72 HB2 -0.03 -0.03 0.18 -0.04 1.87 1.95 3gtuB1 LYS 72 HB3 -0.01 -0.01 -0.02 -0.04 1.79 1.71 3gtuB1 LYS 72 HG2 -0.00 -0.02 -0.11 -0.04 1.46 1.29 3gtuB1 LYS 72 HG3 -0.02 -0.04 -0.34 -0.04 1.46 1.02 3gtuB1 LYS 72 HD2 -0.03 0.01 0.05 -0.04 1.69 1.68 3gtuB1 LYS 72 HD3 -0.03 0.14 -0.05 -0.04 1.68 1.70 3gtuB1 LYS 72 HE2 -0.02 -0.05 -0.02 -0.04 2.99 2.86 3gtuB1 LYS 72 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 3gtuB1 ILE 73 H -0.04 0.78 0.36 -0.55 8.25 8.80 3gtuB1 ILE 73 HA -0.05 0.16 0.95 -0.75 4.18 4.48 3gtuB1 ILE 73 HB -0.12 -0.06 -0.01 -0.04 1.89 1.66 3gtuB1 ILE 73 HG12 -0.45 0.01 -0.11 -0.04 1.49 0.90 3gtuB1 ILE 73 HG13 -0.27 0.05 -0.35 -0.04 1.21 0.60 3gtuB1 ILE 73 HG23 -0.08 0.04 -0.17 -0.04 0.93 0.68 3gtuB1 ILE 73 HD13 -0.60 0.02 -0.21 -0.04 0.88 0.04 3gtuB1 THR 74 H 0.01 0.25 0.22 -0.55 8.28 8.21 3gtuB1 THR 74 HA 0.04 0.25 0.72 -0.75 4.39 4.65 3gtuB1 THR 74 HB 0.06 -0.08 0.07 -0.04 4.32 4.33 3gtuB1 THR 74 HG23 0.11 0.08 -0.09 -0.04 1.22 1.29 3gtuB1 GLN 75 H -0.00 0.24 0.02 -0.55 8.47 8.18 3gtuB1 GLN 75 HA -0.03 0.03 0.38 -0.75 4.36 3.98 3gtuB1 GLN 75 HB2 -0.05 0.25 0.37 -0.04 2.15 2.69 3gtuB1 GLN 75 HB3 -0.05 -0.11 0.07 -0.04 2.02 1.89 3gtuB1 GLN 75 HG2 -0.05 0.00 -0.23 -0.04 2.40 2.08 3gtuB1 GLN 75 HG3 -0.10 0.05 -0.05 -0.04 2.39 2.24 3gtuB1 GLN 75 HE21 -0.04 0.02 0.00 -0.04 6.97 6.92 3gtuB1 GLN 75 HE22 -0.08 0.05 -0.04 -0.04 7.69 7.59 3gtuB1 SER 76 H -0.05 0.21 0.11 -0.55 8.46 8.18 3gtuB1 SER 76 HA -0.09 0.09 0.28 -0.75 4.49 4.02 3gtuB1 SER 76 HB2 -0.04 -0.03 0.16 -0.04 3.95 3.99 3gtuB1 SER 76 HB3 -0.07 0.07 0.05 -0.04 3.93 3.95 3gtuB1 ASN 77 H -0.04 0.14 -0.13 -0.55 8.53 7.95 3gtuB1 ASN 77 HA -0.07 0.03 0.31 -0.75 4.76 4.28 3gtuB1 ASN 77 HB2 -0.03 0.03 0.03 -0.04 2.88 2.87 3gtuB1 ASN 77 HB3 -0.01 0.04 0.00 -0.04 2.79 2.78 3gtuB1 ASN 77 HD21 0.03 0.10 -0.02 -0.04 7.03 7.10 3gtuB1 ASN 77 HD22 0.02 0.03 -0.03 -0.04 7.74 7.71 3gtuB1 ALA 78 H -0.07 0.28 -0.31 -0.55 8.40 7.76 3gtuB1 ALA 78 HA -0.08 0.04 0.50 -0.75 4.34 4.04 3gtuB1 ALA 78 HB3 -0.06 0.10 0.13 -0.04 1.41 1.54 3gtuB1 ILE 79 H -0.08 0.42 -0.22 -0.55 8.25 7.83 3gtuB1 ILE 79 HA -0.01 0.07 0.40 -0.75 4.18 3.89 3gtuB1 ILE 79 HB -0.09 0.07 0.02 -0.04 1.89 1.84 3gtuB1 ILE 79 HG12 -0.04 -0.01 -0.30 -0.04 1.49 1.09 3gtuB1 ILE 79 HG13 -0.06 0.22 -0.41 -0.04 1.21 0.92 3gtuB1 ILE 79 HG23 -0.06 -0.01 -0.21 -0.04 0.93 0.62 3gtuB1 ILE 79 HD13 -0.08 0.01 -0.42 -0.04 0.88 0.35 3gtuB1 LEU 80 H -0.14 0.56 -0.04 -0.55 8.37 8.21 3gtuB1 LEU 80 HA -0.18 0.05 0.35 -0.75 4.35 3.81 3gtuB1 LEU 80 HB2 -0.24 0.03 0.08 -0.04 1.64 1.47 3gtuB1 LEU 80 HB3 -0.23 -0.05 -0.08 -0.04 1.64 1.24 3gtuB1 LEU 80 HG -0.10 0.04 -0.05 -0.04 1.64 1.49 3gtuB1 LEU 80 HD13 0.04 -0.02 -0.15 -0.04 0.93 0.75 3gtuB1 LEU 80 HD23 -0.08 -0.02 -0.22 -0.04 0.89 0.53 3gtuB1 ARG 81 H -0.41 0.54 -0.16 -0.55 8.46 7.88 3gtuB1 ARG 81 HA -0.75 -0.05 0.39 -0.75 4.34 3.17 3gtuB1 ARG 81 HB2 -0.21 0.11 0.16 -0.04 1.90 1.92 3gtuB1 ARG 81 HB3 -0.18 -0.01 -0.03 -0.04 1.80 1.53 3gtuB1 ARG 81 HG2 -0.50 -0.09 0.03 -0.04 1.67 1.07 3gtuB1 ARG 81 HG3 -0.68 0.03 0.09 -0.04 1.67 1.07 3gtuB1 ARG 81 HD2 -0.10 0.03 -0.09 -0.04 3.22 3.01 3gtuB1 ARG 81 HD3 -0.06 0.00 -0.03 -0.04 3.22 3.10 3gtuB1 TYR 82 H -0.02 0.40 -0.46 -0.55 8.29 7.66 3gtuB1 TYR 82 HA -0.10 0.00 0.33 -0.75 4.56 4.04 3gtuB1 TYR 82 HB2 -0.08 0.08 0.13 -0.04 3.06 3.15 3gtuB1 TYR 82 HB3 -0.10 0.10 0.21 -0.04 2.98 3.14 3gtuB1 TYR 82 HD2 -0.06 -0.02 -0.04 -0.04 7.15 7.00 3gtuB1 TYR 82 HE2 -0.03 -0.01 -0.05 -0.04 6.85 6.71 3gtuB1 ILE 83 H -0.05 0.56 -0.01 -0.55 8.25 8.19 3gtuB1 ILE 83 HA -0.36 0.04 0.30 -0.75 4.18 3.41 3gtuB1 ILE 83 HB -0.12 -0.00 0.05 -0.04 1.89 1.78 3gtuB1 ILE 83 HG12 -0.04 -0.01 -0.04 -0.04 1.49 1.36 3gtuB1 ILE 83 HG13 0.04 0.07 0.06 -0.04 1.21 1.34 3gtuB1 ILE 83 HG23 -0.01 -0.00 -0.18 -0.04 0.93 0.69 3gtuB1 ILE 83 HD13 -0.10 -0.02 -0.12 -0.04 0.88 0.60 3gtuB1 ALA 84 H -0.15 0.59 -0.19 -0.55 8.40 8.11 3gtuB1 ALA 84 HA 0.03 0.04 0.32 -0.75 4.34 3.97 3gtuB1 ALA 84 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43 3gtuB1 ARG 85 H -0.12 0.73 -0.18 -0.55 8.46 8.34 3gtuB1 ARG 85 HA -0.02 -0.10 0.31 -0.75 4.34 3.77 3gtuB1 ARG 85 HB2 -0.07 0.27 0.18 -0.04 1.90 2.24 3gtuB1 ARG 85 HB3 -0.12 0.12 0.09 -0.04 1.80 1.84 3gtuB1 ARG 85 HG2 -0.03 -0.01 -0.00 -0.04 1.67 1.58 3gtuB1 ARG 85 HG3 -0.01 -0.08 0.02 -0.04 1.67 1.56 3gtuB1 ARG 85 HD2 -0.01 0.03 -0.04 -0.04 3.22 3.16 3gtuB1 ARG 85 HD3 0.00 -0.04 -0.03 -0.04 3.22 3.11 3gtuB1 LYS 86 H -0.28 0.44 -0.30 -0.55 8.42 7.73 3gtuB1 LYS 86 HA -0.24 -0.00 0.39 -0.75 4.32 3.72 3gtuB1 LYS 86 HB2 -0.64 0.18 0.07 -0.04 1.87 1.44 3gtuB1 LYS 86 HB3 -0.47 -0.06 0.10 -0.04 1.79 1.32 3gtuB1 LYS 86 HG2 -0.40 -0.07 0.02 -0.04 1.46 0.97 3gtuB1 LYS 86 HG3 -0.60 0.36 0.09 -0.04 1.46 1.27 3gtuB1 LYS 86 HD2 -1.32 -0.06 -0.13 -0.04 1.69 0.14 3gtuB1 LYS 86 HD3 -0.49 -0.00 -0.02 -0.04 1.68 1.13 3gtuB1 LYS 86 HE2 -0.19 -0.03 -0.02 -0.04 2.99 2.71 3gtuB1 LYS 86 HE3 -0.26 0.01 0.01 -0.04 2.99 2.72 3gtuB1 HIS 87 H -0.10 0.40 -0.45 -0.55 8.41 7.72 3gtuB1 HIS 87 HA -0.04 0.17 0.86 -0.75 4.63 4.87 3gtuB1 HIS 87 HB2 -0.03 -0.04 0.07 -0.04 3.26 3.22 3gtuB1 HIS 87 HB3 -0.02 -0.04 0.16 -0.04 3.20 3.25 3gtuB1 HIS 87 HD2 -0.11 0.06 -0.14 -0.04 6.97 6.72 3gtuB1 HIS 87 HE1 -0.07 -0.01 -0.03 -0.04 7.75 7.59 3gtuB1 ASN 88 H -0.02 0.43 -0.20 -0.55 8.53 8.20 3gtuB1 ASN 88 HA 0.03 -0.00 0.32 -0.75 4.76 4.35 3gtuB1 ASN 88 HB2 0.02 0.02 -0.04 -0.04 2.88 2.83 3gtuB1 ASN 88 HB3 0.04 0.13 0.04 -0.04 2.79 2.97 3gtuB1 ASN 88 HD21 0.03 -0.07 0.06 -0.04 7.03 7.00 3gtuB1 ASN 88 HD22 0.03 0.03 0.06 -0.04 7.74 7.82 3gtuB1 MET 89 H 0.08 0.54 -0.26 -0.55 8.47 8.28 3gtuB1 MET 89 HA 0.08 0.29 0.76 -0.75 4.52 4.89 3gtuB1 MET 89 HB2 0.10 -0.04 0.10 -0.04 2.15 2.27 3gtuB1 MET 89 HB3 0.12 -0.23 0.11 -0.04 2.03 1.99 3gtuB1 MET 89 HG2 0.12 0.10 -0.07 -0.04 2.63 2.74 3gtuB1 MET 89 HG3 0.14 0.21 -0.20 -0.04 2.56 2.66 3gtuB1 MET 89 HE3 0.14 -0.03 -0.23 -0.04 2.10 1.93 3gtuB1 CYS 90 H 0.08 0.45 -0.50 -0.55 8.50 7.98 3gtuB1 CYS 90 HA 0.15 -0.03 0.71 -0.75 4.58 4.66 3gtuB1 CYS 90 HB2 0.09 0.09 -0.13 -0.04 2.97 2.98 3gtuB1 CYS 90 HB3 0.14 -0.01 0.03 -0.04 2.97 3.08 3gtuB1 GLY 91 H 0.05 0.06 0.02 -0.55 8.43 8.01 3gtuB1 GLY 91 HA2 0.02 0.04 0.33 -0.51 4.01 3.89 3gtuB1 GLY 91 HA3 0.02 -0.05 0.04 -0.51 4.01 3.52 3gtuB1 GLU 92 H 0.02 0.05 0.21 -0.55 8.60 8.33 3gtuB1 GLU 92 HA 0.03 0.23 0.77 -0.75 4.29 4.56 3gtuB1 GLU 92 HB2 0.02 -0.09 0.16 -0.04 2.09 2.15 3gtuB1 GLU 92 HB3 0.02 0.01 0.04 -0.04 1.99 2.02 3gtuB1 GLU 92 HG2 0.03 0.05 0.02 -0.04 2.34 2.39 3gtuB1 GLU 92 HG3 0.03 0.09 0.04 -0.04 2.34 2.46 3gtuB1 THR 93 H 0.01 -0.03 0.13 -0.55 8.28 7.85 3gtuB1 THR 93 HA 0.01 0.29 0.78 -0.75 4.39 4.73 3gtuB1 THR 93 HB 0.01 -0.01 0.15 -0.04 4.32 4.42 3gtuB1 THR 93 HG23 0.01 0.05 0.01 -0.04 1.22 1.25 3gtuB1 GLU 94 H 0.01 0.24 0.16 -0.55 8.60 8.47 3gtuB1 GLU 94 HA 0.01 0.12 0.36 -0.75 4.29 4.03 3gtuB1 GLU 94 HB2 0.01 0.08 0.15 -0.04 2.09 2.29 3gtuB1 GLU 94 HB3 0.01 -0.02 0.11 -0.04 1.99 2.05 3gtuB1 GLU 94 HG2 0.01 0.05 -0.00 -0.04 2.34 2.36 3gtuB1 GLU 94 HG3 0.01 -0.01 -0.13 -0.04 2.34 2.17 3gtuB1 GLU 95 H 0.00 0.08 -0.18 -0.55 8.60 7.96 3gtuB1 GLU 95 HA 0.01 0.12 0.42 -0.75 4.29 4.08 3gtuB1 GLU 95 HB2 -0.01 -0.07 0.08 -0.04 2.09 2.05 3gtuB1 GLU 95 HB3 -0.02 0.09 -0.02 -0.04 1.99 2.00 3gtuB1 GLU 95 HG2 0.00 0.08 0.02 -0.04 2.34 2.40 3gtuB1 GLU 95 HG3 0.00 0.04 0.03 -0.04 2.34 2.38 3gtuB1 GLU 96 H -0.01 0.06 -0.22 -0.55 8.60 7.89 3gtuB1 GLU 96 HA -0.03 0.17 0.47 -0.75 4.29 4.14 3gtuB1 GLU 96 HB2 0.00 -0.03 0.17 -0.04 2.09 2.18 3gtuB1 GLU 96 HB3 -0.01 -0.00 0.12 -0.04 1.99 2.05 3gtuB1 GLU 96 HG2 -0.07 0.32 0.15 -0.04 2.34 2.70 3gtuB1 GLU 96 HG3 -0.03 -0.10 0.11 -0.04 2.34 2.28 3gtuB1 LYS 97 H 0.01 0.61 -0.16 -0.55 8.42 8.33 3gtuB1 LYS 97 HA 0.03 -0.07 0.41 -0.75 4.32 3.93 3gtuB1 LYS 97 HB2 0.02 0.11 0.10 -0.04 1.87 2.05 3gtuB1 LYS 97 HB3 0.03 -0.01 -0.03 -0.04 1.79 1.74 3gtuB1 LYS 97 HG2 0.04 0.01 -0.07 -0.04 1.46 1.40 3gtuB1 LYS 97 HG3 0.02 0.12 -0.36 -0.04 1.46 1.20 3gtuB1 LYS 97 HD2 0.02 -0.08 -0.19 -0.04 1.69 1.40 3gtuB1 LYS 97 HD3 0.03 -0.03 -0.08 -0.04 1.68 1.56 3gtuB1 LYS 97 HE2 0.03 0.05 -0.06 -0.04 2.99 2.97 3gtuB1 LYS 97 HE3 0.02 0.11 -0.28 -0.04 2.99 2.80 3gtuB1 ILE 98 H 0.02 0.53 -0.15 -0.55 8.25 8.11 3gtuB1 ILE 98 HA 0.03 0.01 0.39 -0.75 4.18 3.86 3gtuB1 ILE 98 HB 0.03 0.12 0.15 -0.04 1.89 2.16 3gtuB1 ILE 98 HG12 0.02 -0.05 0.04 -0.04 1.49 1.46 3gtuB1 ILE 98 HG13 0.02 0.42 0.17 -0.04 1.21 1.78 3gtuB1 ILE 98 HG23 0.04 -0.01 -0.08 -0.04 0.93 0.84 3gtuB1 ILE 98 HD13 0.02 -0.03 -0.03 -0.04 0.88 0.79 3gtuB1 ARG 99 H 0.05 0.45 -0.16 -0.55 8.46 8.24 3gtuB1 ARG 99 HA 0.24 0.03 0.41 -0.75 4.34 4.27 3gtuB1 ARG 99 HB2 0.06 0.08 0.23 -0.04 1.90 2.23 3gtuB1 ARG 99 HB3 0.26 0.03 0.02 -0.04 1.80 2.07 3gtuB1 ARG 99 HG2 0.31 -0.02 0.07 -0.04 1.67 1.99 3gtuB1 ARG 99 HG3 0.05 0.06 0.09 -0.04 1.67 1.83 3gtuB1 ARG 99 HD2 -0.17 -0.07 -0.10 -0.04 3.22 2.84 3gtuB1 ARG 99 HD3 -0.10 0.23 0.09 -0.04 3.22 3.39 3gtuB1 VAL 100 H 0.02 0.60 -0.07 -0.55 8.24 8.24 3gtuB1 VAL 100 HA -0.11 -0.09 0.37 -0.75 4.13 3.56 3gtuB1 VAL 100 HB -0.01 0.19 0.23 -0.04 2.12 2.49 3gtuB1 VAL 100 HG13 -0.23 -0.03 -0.06 -0.04 0.97 0.60 3gtuB1 VAL 100 HG23 -0.08 -0.01 0.06 -0.04 0.95 0.88 3gtuB1 ASP 101 H 0.02 0.66 -0.06 -0.55 8.40 8.46 3gtuB1 ASP 101 HA 0.04 -0.04 0.39 -0.75 4.63 4.26 3gtuB1 ASP 101 HB2 0.02 0.13 0.15 -0.04 2.71 2.97 3gtuB1 ASP 101 HB3 0.02 -0.04 0.03 -0.04 2.70 2.66 3gtuB1 ILE 102 H -0.01 0.60 -0.14 -0.55 8.25 8.15 3gtuB1 ILE 102 HA -0.06 0.02 0.48 -0.75 4.18 3.87 3gtuB1 ILE 102 HB -0.08 0.10 0.16 -0.04 1.89 2.03 3gtuB1 ILE 102 HG12 -0.02 -0.06 0.02 -0.04 1.49 1.39 3gtuB1 ILE 102 HG13 0.01 0.25 0.09 -0.04 1.21 1.52 3gtuB1 ILE 102 HG23 -0.19 -0.02 -0.08 -0.04 0.93 0.60 3gtuB1 ILE 102 HD13 0.05 -0.02 -0.05 -0.04 0.88 0.83 3gtuB1 ILE 103 H -0.11 0.73 -0.00 -0.55 8.25 8.32 3gtuB1 ILE 103 HA -0.24 0.01 0.40 -0.75 4.18 3.60 3gtuB1 ILE 103 HB -0.11 0.04 0.18 -0.04 1.89 1.95 3gtuB1 ILE 103 HG12 -0.16 0.25 0.06 -0.04 1.49 1.61 3gtuB1 ILE 103 HG13 0.08 -0.09 -0.07 -0.04 1.21 1.08 3gtuB1 ILE 103 HG23 -0.17 -0.03 -0.12 -0.04 0.93 0.57 3gtuB1 ILE 103 HD13 -0.58 -0.00 -0.02 -0.04 0.88 0.24 3gtuB1 GLU 104 H -0.06 0.70 0.02 -0.55 8.60 8.71 3gtuB1 GLU 104 HA 0.03 -0.06 0.35 -0.75 4.29 3.86 3gtuB1 GLU 104 HB2 0.11 -0.04 0.11 -0.04 2.09 2.23 3gtuB1 GLU 104 HB3 0.06 0.16 0.13 -0.04 1.99 2.30 3gtuB1 GLU 104 HG2 0.08 0.03 -0.28 -0.04 2.34 2.13 3gtuB1 GLU 104 HG3 0.18 -0.09 0.00 -0.04 2.34 2.40 3gtuB1 ASN 105 H -0.01 0.45 -0.26 -0.55 8.53 8.16 3gtuB1 ASN 105 HA 0.01 0.01 0.55 -0.75 4.76 4.58 3gtuB1 ASN 105 HB2 -0.02 0.15 0.16 -0.04 2.88 3.12 3gtuB1 ASN 105 HB3 -0.01 -0.05 0.05 -0.04 2.79 2.74 3gtuB1 ASN 105 HD21 0.01 -0.10 0.03 -0.04 7.03 6.93 3gtuB1 ASN 105 HD22 -0.00 0.46 0.14 -0.04 7.74 8.30 3gtuB1 GLN 106 H -0.06 0.63 -0.03 -0.55 8.47 8.46 3gtuB1 GLN 106 HA -0.05 0.01 0.51 -0.75 4.36 4.08 3gtuB1 GLN 106 HB2 -0.20 0.16 0.14 -0.04 2.15 2.21 3gtuB1 GLN 106 HB3 -0.16 -0.00 0.20 -0.04 2.02 2.02 3gtuB1 GLN 106 HG2 -0.54 0.01 -0.03 -0.04 2.40 1.79 3gtuB1 GLN 106 HG3 -0.19 -0.06 -0.12 -0.04 2.39 1.97 3gtuB1 GLN 106 HE21 -0.12 0.02 0.01 -0.04 6.97 6.83 3gtuB1 GLN 106 HE22 -0.14 -0.04 -0.00 -0.04 7.69 7.46 3gtuB1 VAL 107 H 0.04 0.76 0.06 -0.55 8.24 8.54 3gtuB1 VAL 107 HA 0.27 0.01 0.38 -0.75 4.13 4.04 3gtuB1 VAL 107 HB 0.04 -0.03 -0.01 -0.04 2.12 2.08 3gtuB1 VAL 107 HG13 0.03 0.01 -0.06 -0.04 0.97 0.91 3gtuB1 VAL 107 HG23 0.03 0.04 -0.07 -0.04 0.95 0.92 3gtuB1 MET 108 H 0.05 0.32 -0.56 -0.55 8.47 7.73 3gtuB1 MET 108 HA 0.04 -0.03 0.45 -0.75 4.52 4.23 3gtuB1 MET 108 HB2 0.03 0.10 0.18 -0.04 2.15 2.42 3gtuB1 MET 108 HB3 0.03 0.28 0.20 -0.04 2.03 2.49 3gtuB1 MET 108 HG2 0.01 -0.01 0.02 -0.04 2.63 2.61 3gtuB1 MET 108 HG3 0.02 -0.00 -0.10 -0.04 2.56 2.43 3gtuB1 MET 108 HE3 0.01 -0.01 0.02 -0.04 2.10 2.07 3gtuB1 ASP 109 H 0.06 0.48 -0.02 -0.55 8.40 8.36 3gtuB1 ASP 109 HA 0.06 -0.01 0.43 -0.75 4.63 4.35 3gtuB1 ASP 109 HB2 0.04 0.19 0.25 -0.04 2.71 3.15 3gtuB1 ASP 109 HB3 0.05 -0.04 0.01 -0.04 2.70 2.68 3gtuB1 PHE 110 H 0.25 0.50 -0.13 -0.55 8.34 8.40 3gtuB1 PHE 110 HA 0.07 0.04 0.40 -0.75 4.62 4.37 3gtuB1 PHE 110 HB2 0.14 0.07 0.07 -0.04 3.15 3.40 3gtuB1 PHE 110 HB3 0.04 0.02 0.12 -0.04 3.06 3.20 3gtuB1 PHE 110 HD2 -0.07 -0.02 0.01 -0.04 7.28 7.15 3gtuB1 PHE 110 HE2 -0.19 0.01 -0.08 -0.04 7.38 7.08 3gtuB1 PHE 110 HZ -0.07 0.02 -0.05 -0.04 7.32 7.17 3gtuB1 ARG 111 H 0.10 0.73 0.01 -0.55 8.46 8.76 3gtuB1 ARG 111 HA -0.14 -0.01 0.37 -0.75 4.34 3.80 3gtuB1 ARG 111 HB2 -0.03 0.01 0.14 -0.04 1.90 1.98 3gtuB1 ARG 111 HB3 0.01 0.10 0.18 -0.04 1.80 2.06 3gtuB1 ARG 111 HG2 -0.01 -0.04 -0.22 -0.04 1.67 1.35 3gtuB1 ARG 111 HG3 -0.04 -0.02 0.02 -0.04 1.67 1.59 3gtuB1 ARG 111 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 3gtuB1 ARG 111 HD3 0.01 -0.06 -0.05 -0.04 3.22 3.09 3gtuB1 THR 112 H 0.05 0.59 -0.24 -0.55 8.28 8.13 3gtuB1 THR 112 HA -0.01 -0.05 0.38 -0.75 4.39 3.96 3gtuB1 THR 112 HB 0.04 0.17 0.15 -0.04 4.32 4.64 3gtuB1 THR 112 HG23 0.01 -0.03 -0.06 -0.04 1.22 1.10 3gtuB1 GLN 113 H 0.09 0.48 -0.14 -0.55 8.47 8.36 3gtuB1 GLN 113 HA 0.05 -0.02 0.40 -0.75 4.36 4.03 3gtuB1 GLN 113 HB2 0.30 0.19 0.19 -0.04 2.15 2.79 3gtuB1 GLN 113 HB3 0.27 -0.05 0.03 -0.04 2.02 2.22 3gtuB1 GLN 113 HG2 0.10 -0.08 0.06 -0.04 2.40 2.44 3gtuB1 GLN 113 HG3 0.15 0.31 0.16 -0.04 2.39 2.97 3gtuB1 GLN 113 HE21 0.13 -0.03 -0.02 -0.04 6.97 7.00 3gtuB1 GLN 113 HE22 0.40 0.06 0.05 -0.04 7.69 8.16 3gtuB1 LEU 114 H -0.06 0.41 -0.17 -0.55 8.37 8.00 3gtuB1 LEU 114 HA -0.73 0.02 0.38 -0.75 4.35 3.27 3gtuB1 LEU 114 HB2 -0.31 0.02 0.06 -0.04 1.64 1.36 3gtuB1 LEU 114 HB3 -0.23 0.09 0.14 -0.04 1.64 1.61 3gtuB1 LEU 114 HG -0.33 -0.02 -0.23 -0.04 1.64 1.01 3gtuB1 LEU 114 HD13 -0.96 -0.00 -0.04 -0.04 0.93 -0.11 3gtuB1 LEU 114 HD23 -0.27 -0.00 -0.09 -0.04 0.89 0.48 3gtuB1 ILE 115 H -0.08 0.72 0.03 -0.55 8.25 8.36 3gtuB1 ILE 115 HA 0.08 -0.01 0.36 -0.75 4.18 3.85 3gtuB1 ILE 115 HB -0.03 0.11 0.17 -0.04 1.89 2.09 3gtuB1 ILE 115 HG12 0.06 -0.06 0.03 -0.04 1.49 1.48 3gtuB1 ILE 115 HG13 -0.02 0.22 0.06 -0.04 1.21 1.43 3gtuB1 ILE 115 HG23 -0.10 -0.02 -0.10 -0.04 0.93 0.66 3gtuB1 ILE 115 HD13 -0.01 -0.03 -0.05 -0.04 0.88 0.75 3gtuB1 ARG 116 H -0.04 0.66 -0.12 -0.55 8.46 8.41 3gtuB1 ARG 116 HA 0.01 -0.05 0.40 -0.75 4.34 3.94 3gtuB1 ARG 116 HB2 -0.01 0.06 0.13 -0.04 1.90 2.05 3gtuB1 ARG 116 HB3 -0.02 0.19 0.18 -0.04 1.80 2.10 3gtuB1 ARG 116 HG2 0.01 -0.03 -0.12 -0.04 1.67 1.49 3gtuB1 ARG 116 HG3 0.00 -0.06 0.04 -0.04 1.67 1.61 3gtuB1 ARG 116 HD2 0.02 0.03 -0.01 -0.04 3.22 3.21 3gtuB1 ARG 116 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.13 3gtuB1 LEU 117 H -0.14 0.62 -0.09 -0.55 8.37 8.22 3gtuB1 LEU 117 HA -0.02 -0.07 0.37 -0.75 4.35 3.88 3gtuB1 LEU 117 HB2 -0.26 -0.01 0.09 -0.04 1.64 1.42 3gtuB1 LEU 117 HB3 -0.52 0.14 0.18 -0.04 1.64 1.40 3gtuB1 LEU 117 HG -0.45 -0.06 -0.06 -0.04 1.64 1.04 3gtuB1 LEU 117 HD13 -0.55 0.00 -0.20 -0.04 0.93 0.14 3gtuB1 LEU 117 HD23 -0.01 -0.03 -0.10 -0.04 0.89 0.71 3gtuB1 CYS 118 H -0.15 0.60 -0.12 -0.55 8.50 8.29 3gtuB1 CYS 118 HA -0.35 0.08 0.43 -0.75 4.58 3.99 3gtuB1 CYS 118 HB2 -0.02 0.02 0.09 -0.04 2.97 3.01 3gtuB1 CYS 118 HB3 0.00 -0.05 -0.05 -0.04 2.97 2.84 3gtuB1 TYR 119 H 0.15 0.62 0.00 -0.55 8.29 8.51 3gtuB1 TYR 119 HA -0.08 -0.13 0.71 -0.75 4.56 4.31 3gtuB1 TYR 119 HB2 -0.06 0.16 0.14 -0.04 3.06 3.26 3gtuB1 TYR 119 HB3 -0.06 -0.05 -0.02 -0.04 2.98 2.80 3gtuB1 TYR 119 HD2 -0.09 0.14 -0.01 -0.04 7.15 7.14 3gtuB1 TYR 119 HE2 -0.13 -0.05 -0.05 -0.04 6.85 6.57 3gtuB1 SER 120 H 0.08 0.51 -0.05 -0.55 8.46 8.46 3gtuB1 SER 120 HA 0.06 -0.05 0.38 -0.75 4.49 4.13 3gtuB1 SER 120 HB2 0.04 0.13 0.14 -0.04 3.95 4.22 3gtuB1 SER 120 HB3 0.06 0.12 0.04 -0.04 3.93 4.11 3gtuB1 SER 121 H 0.05 0.10 0.23 -0.55 8.46 8.29 3gtuB1 SER 121 HA 0.05 0.22 0.60 -0.75 4.49 4.61 3gtuB1 SER 121 HB2 0.04 0.01 0.10 -0.04 3.95 4.06 3gtuB1 SER 121 HB3 0.04 0.08 0.18 -0.04 3.93 4.19 3gtuB1 ASP 122 H 0.05 0.06 -0.08 -0.55 8.40 7.89 3gtuB1 ASP 122 HA 0.04 0.11 0.51 -0.75 4.63 4.54 3gtuB1 ASP 122 HB2 0.04 0.05 0.01 -0.04 2.71 2.77 3gtuB1 ASP 122 HB3 0.03 -0.04 0.14 -0.04 2.70 2.79 3gtuB1 HIS 123 H 0.15 0.36 -1.08 -0.55 8.41 7.30 3gtuB1 HIS 123 HA -0.00 0.10 0.32 -0.75 4.63 4.29 3gtuB1 HIS 123 HB2 0.01 0.31 0.08 -0.04 3.26 3.63 3gtuB1 HIS 123 HB3 0.04 -0.06 0.09 -0.04 3.20 3.23 3gtuB1 HIS 123 HD2 0.11 -0.03 0.01 -0.04 6.97 7.01 3gtuB1 HIS 123 HE1 -0.17 -0.08 -0.09 -0.04 7.75 7.37 3gtuB1 GLU 124 H 0.03 0.16 -0.28 -0.55 8.60 7.97 3gtuB1 GLU 124 HA -0.21 0.11 0.46 -0.75 4.29 3.90 3gtuB1 GLU 124 HB2 0.02 0.06 0.12 -0.04 2.09 2.26 3gtuB1 GLU 124 HB3 0.00 -0.06 0.13 -0.04 1.99 2.03 3gtuB1 GLU 124 HG2 0.00 0.00 0.02 -0.04 2.34 2.32 3gtuB1 GLU 124 HG3 -0.02 -0.01 -0.14 -0.04 2.34 2.13 3gtuB1 LYS 125 H -0.01 0.13 0.03 -0.55 8.42 8.02 3gtuB1 LYS 125 HA -0.01 0.06 0.41 -0.75 4.32 4.03 3gtuB1 LYS 125 HB2 0.01 -0.01 0.08 -0.04 1.87 1.91 3gtuB1 LYS 125 HB3 0.00 -0.02 0.13 -0.04 1.79 1.86 3gtuB1 LYS 125 HG2 0.01 0.24 0.22 -0.04 1.46 1.89 3gtuB1 LYS 125 HG3 0.01 -0.01 -0.03 -0.04 1.46 1.39 3gtuB1 LYS 125 HD2 0.02 -0.05 0.06 -0.04 1.69 1.68 3gtuB1 LYS 125 HD3 0.01 0.00 0.04 -0.04 1.68 1.69 3gtuB1 LYS 125 HE2 0.02 0.00 0.04 -0.04 2.99 3.01 3gtuB1 LYS 125 HE3 0.01 0.01 0.06 -0.04 2.99 3.03 3gtuB1 LEU 126 H -0.02 0.51 -0.30 -0.55 8.37 8.02 3gtuB1 LEU 126 HA 0.02 0.03 0.61 -0.75 4.35 4.26 3gtuB1 LEU 126 HB2 0.01 0.15 -0.09 -0.04 1.64 1.66 3gtuB1 LEU 126 HB3 0.02 -0.03 -0.06 -0.04 1.64 1.53 3gtuB1 LEU 126 HG 0.03 -0.03 -0.01 -0.04 1.64 1.59 3gtuB1 LEU 126 HD13 0.02 0.01 -0.12 -0.04 0.93 0.80 3gtuB1 LEU 126 HD23 0.03 -0.02 -0.12 -0.04 0.89 0.74 3gtuB1 LYS 127 H -0.10 0.40 -0.20 -0.55 8.42 7.97 3gtuB1 LYS 127 HA 0.04 -0.05 0.37 -0.75 4.32 3.93 3gtuB1 LYS 127 HB2 -0.31 0.21 0.26 -0.04 1.87 1.99 3gtuB1 LYS 127 HB3 -0.09 0.16 0.23 -0.04 1.79 2.05 3gtuB1 LYS 127 HG2 -0.02 -0.08 -0.16 -0.04 1.46 1.15 3gtuB1 LYS 127 HG3 0.19 -0.04 0.04 -0.04 1.46 1.61 3gtuB1 LYS 127 HD2 -0.18 0.01 0.03 -0.04 1.69 1.51 3gtuB1 LYS 127 HD3 -0.12 -0.02 0.03 -0.04 1.68 1.54 3gtuB1 LYS 127 HE2 -0.65 0.02 0.02 -0.04 2.99 2.33 3gtuB1 LYS 127 HE3 -0.21 -0.01 0.03 -0.04 2.99 2.75 3gtuB1 PRO 128 HA 0.03 0.02 0.48 -0.51 4.44 4.45 3gtuB1 PRO 128 HB2 0.01 0.04 0.03 -0.04 2.28 2.32 3gtuB1 PRO 128 HB3 0.00 -0.01 0.08 -0.04 2.02 2.05 3gtuB1 PRO 128 HG2 -0.01 0.04 0.07 -0.04 2.03 2.09 3gtuB1 PRO 128 HG3 -0.01 -0.00 0.07 -0.04 2.03 2.05 3gtuB1 PRO 128 HD2 -0.00 0.26 -0.36 -0.04 3.68 3.54 3gtuB1 PRO 128 HD3 -0.04 0.38 0.17 -0.04 3.65 4.12 3gtuB1 GLN 129 H 0.04 0.32 -0.24 -0.55 8.47 8.05 3gtuB1 GLN 129 HA 0.04 -0.00 0.36 -0.75 4.36 4.00 3gtuB1 GLN 129 HB2 0.07 0.14 0.16 -0.04 2.15 2.48 3gtuB1 GLN 129 HB3 0.05 -0.06 0.05 -0.04 2.02 2.02 3gtuB1 GLN 129 HG2 0.03 0.15 0.16 -0.04 2.40 2.70 3gtuB1 GLN 129 HG3 0.03 -0.04 0.07 -0.04 2.39 2.41 3gtuB1 GLN 129 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 3gtuB1 GLN 129 HE22 0.02 0.14 0.05 -0.04 7.69 7.85 3gtuB1 TYR 130 H 0.19 0.54 -0.07 -0.55 8.29 8.39 3gtuB1 TYR 130 HA 0.04 -0.02 0.33 -0.75 4.56 4.15 3gtuB1 TYR 130 HB2 -0.00 0.00 0.05 -0.04 3.06 3.07 3gtuB1 TYR 130 HB3 0.05 0.18 0.11 -0.04 2.98 3.28 3gtuB1 TYR 130 HD2 0.05 0.03 -0.11 -0.04 7.15 7.08 3gtuB1 TYR 130 HE2 -0.07 -0.01 -0.09 -0.04 6.85 6.64 3gtuB1 LEU 131 H 0.16 0.51 -0.17 -0.55 8.37 8.33 3gtuB1 LEU 131 HA 0.02 -0.01 0.47 -0.75 4.35 4.08 3gtuB1 LEU 131 HB2 0.05 0.11 0.18 -0.04 1.64 1.94 3gtuB1 LEU 131 HB3 0.03 -0.06 0.05 -0.04 1.64 1.62 3gtuB1 LEU 131 HG 0.22 0.25 0.05 -0.04 1.64 2.12 3gtuB1 LEU 131 HD13 -0.05 -0.02 -0.04 -0.04 0.93 0.78 3gtuB1 LEU 131 HD23 0.20 -0.02 -0.04 -0.04 0.89 0.99 3gtuB1 GLU 132 H 0.02 0.68 0.00 -0.55 8.60 8.75 3gtuB1 GLU 132 HA 0.00 0.01 0.40 -0.75 4.29 3.95 3gtuB1 GLU 132 HB2 0.01 -0.07 0.12 -0.04 2.09 2.10 3gtuB1 GLU 132 HB3 0.01 0.01 0.12 -0.04 1.99 2.09 3gtuB1 GLU 132 HG2 0.02 0.28 0.26 -0.04 2.34 2.86 3gtuB1 GLU 132 HG3 0.01 -0.04 -0.16 -0.04 2.34 2.11 3gtuB1 GLU 133 H -0.04 0.35 -0.49 -0.55 8.60 7.88 3gtuB1 GLU 133 HA -0.03 0.08 0.80 -0.75 4.29 4.39 3gtuB1 GLU 133 HB2 -0.07 0.11 0.06 -0.04 2.09 2.16 3gtuB1 GLU 133 HB3 -0.04 -0.11 0.09 -0.04 1.99 1.88 3gtuB1 GLU 133 HG2 -0.01 -0.05 -0.03 -0.04 2.34 2.21 3gtuB1 GLU 133 HG3 -0.00 0.08 -0.08 -0.04 2.34 2.30 3gtuB1 LEU 134 H -0.12 0.36 -0.15 -0.55 8.37 7.92 3gtuB1 LEU 134 HA -0.15 -0.05 0.40 -0.75 4.35 3.80 3gtuB1 LEU 134 HB2 -0.27 0.17 0.20 -0.04 1.64 1.70 3gtuB1 LEU 134 HB3 -0.02 0.13 0.22 -0.04 1.64 1.92 3gtuB1 LEU 134 HG 0.08 -0.10 -0.13 -0.04 1.64 1.44 3gtuB1 LEU 134 HD13 -0.08 -0.02 0.00 -0.04 0.93 0.79 3gtuB1 LEU 134 HD23 0.11 0.00 -0.02 -0.04 0.89 0.94 3gtuB1 PRO 135 HA 0.21 0.03 0.36 -0.51 4.44 4.53 3gtuB1 PRO 135 HB2 0.08 0.04 -0.02 -0.04 2.28 2.34 3gtuB1 PRO 135 HB3 0.16 0.02 0.07 -0.04 2.02 2.22 3gtuB1 PRO 135 HG2 0.04 0.06 0.05 -0.04 2.03 2.14 3gtuB1 PRO 135 HG3 0.08 0.01 0.07 -0.04 2.03 2.15 3gtuB1 PRO 135 HD2 0.01 0.16 -0.24 -0.04 3.68 3.57 3gtuB1 PRO 135 HD3 0.01 0.35 0.22 -0.04 3.65 4.20 3gtuB1 GLY 136 H 0.01 0.28 -0.42 -0.55 8.43 7.75 3gtuB1 GLY 136 HA2 0.02 0.02 0.41 -0.51 4.01 3.95 3gtuB1 GLY 136 HA3 -0.02 0.10 0.29 -0.51 4.01 3.86 3gtuB1 GLN 137 H -0.10 0.45 -0.06 -0.55 8.47 8.22 3gtuB1 GLN 137 HA -0.18 0.02 0.46 -0.75 4.36 3.90 3gtuB1 GLN 137 HB2 -0.29 0.05 0.12 -0.04 2.15 2.00 3gtuB1 GLN 137 HB3 -0.38 0.11 0.15 -0.04 2.02 1.87 3gtuB1 GLN 137 HG2 -1.84 -0.00 -0.02 -0.04 2.40 0.49 3gtuB1 GLN 137 HG3 -0.64 -0.05 -0.13 -0.04 2.39 1.53 3gtuB1 GLN 137 HE21 -0.17 -0.01 -0.02 -0.04 6.97 6.72 3gtuB1 GLN 137 HE22 -0.24 0.05 -0.01 -0.04 7.69 7.44 3gtuB1 LEU 138 H -0.08 0.56 -0.04 -0.55 8.37 8.27 3gtuB1 LEU 138 HA -0.05 -0.02 0.38 -0.75 4.35 3.90 3gtuB1 LEU 138 HB2 -0.04 0.11 0.09 -0.04 1.64 1.76 3gtuB1 LEU 138 HB3 -0.51 -0.02 -0.04 -0.04 1.64 1.03 3gtuB1 LEU 138 HG 0.13 0.03 -0.13 -0.04 1.64 1.64 3gtuB1 LEU 138 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 3gtuB1 LEU 138 HD23 0.14 -0.00 -0.10 -0.04 0.89 0.89 3gtuB1 LYS 139 H -0.18 0.57 -0.31 -0.55 8.42 7.95 3gtuB1 LYS 139 HA -0.45 -0.02 0.38 -0.75 4.32 3.48 3gtuB1 LYS 139 HB2 0.16 0.15 0.15 -0.04 1.87 2.29 3gtuB1 LYS 139 HB3 -0.01 0.22 0.21 -0.04 1.79 2.17 3gtuB1 LYS 139 HG2 0.05 -0.06 -0.13 -0.04 1.46 1.28 3gtuB1 LYS 139 HG3 0.23 -0.03 0.04 -0.04 1.46 1.65 3gtuB1 LYS 139 HD2 0.11 0.00 -0.01 -0.04 1.69 1.75 3gtuB1 LYS 139 HD3 0.04 0.02 0.01 -0.04 1.68 1.71 3gtuB1 LYS 139 HE2 0.05 -0.02 -0.02 -0.04 2.99 2.95 3gtuB1 LYS 139 HE3 0.09 -0.00 -0.01 -0.04 2.99 3.03 3gtuB1 GLN 140 H -0.10 0.47 -0.16 -0.55 8.47 8.13 3gtuB1 GLN 140 HA -0.06 0.00 0.37 -0.75 4.36 3.92 3gtuB1 GLN 140 HB2 -0.24 0.16 0.17 -0.04 2.15 2.20 3gtuB1 GLN 140 HB3 -0.21 -0.07 0.05 -0.04 2.02 1.74 3gtuB1 GLN 140 HG2 -0.08 -0.06 0.05 -0.04 2.40 2.27 3gtuB1 GLN 140 HG3 -0.10 0.34 0.16 -0.04 2.39 2.74 3gtuB1 GLN 140 HE21 -0.17 -0.04 -0.01 -0.04 6.97 6.71 3gtuB1 GLN 140 HE22 -0.23 0.05 0.05 -0.04 7.69 7.52 3gtuB1 PHE 141 H 0.07 0.42 -0.24 -0.55 8.34 8.04 3gtuB1 PHE 141 HA 0.12 -0.00 0.42 -0.75 4.62 4.41 3gtuB1 PHE 141 HB2 -0.09 0.16 0.17 -0.04 3.15 3.34 3gtuB1 PHE 141 HB3 0.16 -0.05 -0.02 -0.04 3.06 3.11 3gtuB1 PHE 141 HD2 -0.16 0.15 -0.04 -0.04 7.28 7.19 3gtuB1 PHE 141 HE2 -0.46 -0.04 -0.06 -0.04 7.38 6.78 3gtuB1 PHE 141 HZ -0.08 -0.05 -0.16 -0.04 7.32 6.99 3gtuB1 SER 142 H -0.05 0.58 -0.07 -0.55 8.46 8.37 3gtuB1 SER 142 HA 0.03 -0.01 0.49 -0.75 4.49 4.25 3gtuB1 SER 142 HB2 -0.18 0.01 0.14 -0.04 3.95 3.89 3gtuB1 SER 142 HB3 -0.03 0.16 0.18 -0.04 3.93 4.20 3gtuB1 MET 143 H 0.01 0.63 -0.02 -0.55 8.47 8.54 3gtuB1 MET 143 HA 0.01 -0.00 0.41 -0.75 4.52 4.18 3gtuB1 MET 143 HB2 0.02 -0.02 0.08 -0.04 2.15 2.19 3gtuB1 MET 143 HB3 0.01 0.08 0.15 -0.04 2.03 2.24 3gtuB1 MET 143 HG2 0.00 -0.03 -0.01 -0.04 2.63 2.54 3gtuB1 MET 143 HG3 0.01 -0.04 -0.02 -0.04 2.56 2.47 3gtuB1 MET 143 HE3 0.00 -0.01 -0.11 -0.04 2.10 1.94 3gtuB1 PHE 144 H 0.16 0.50 -0.20 -0.55 8.34 8.24 3gtuB1 PHE 144 HA -0.02 0.01 0.48 -0.75 4.62 4.34 3gtuB1 PHE 144 HB2 -0.08 0.03 0.12 -0.04 3.15 3.17 3gtuB1 PHE 144 HB3 0.02 0.04 0.15 -0.04 3.06 3.24 3gtuB1 PHE 144 HD2 0.10 0.01 -0.09 -0.04 7.28 7.26 3gtuB1 PHE 144 HE2 0.09 0.00 0.01 -0.04 7.38 7.44 3gtuB1 PHE 144 HZ 0.01 -0.11 0.06 -0.04 7.32 7.24 3gtuB1 LEU 145 H 0.06 0.53 -0.11 -0.55 8.37 8.31 3gtuB1 LEU 145 HA -0.30 -0.06 0.36 -0.75 4.35 3.59 3gtuB1 LEU 145 HB2 -0.80 -0.07 0.06 -0.04 1.64 0.79 3gtuB1 LEU 145 HB3 -0.19 0.06 0.15 -0.04 1.64 1.61 3gtuB1 LEU 145 HG -0.21 0.21 -0.33 -0.04 1.64 1.26 3gtuB1 LEU 145 HD13 -0.55 -0.03 -0.37 -0.04 0.93 -0.07 3gtuB1 LEU 145 HD23 -0.32 -0.04 -0.16 -0.04 0.89 0.32 3gtuB1 GLY 146 H -0.09 0.55 -0.07 -0.55 8.43 8.27 3gtuB1 GLY 146 HA2 -0.11 0.03 0.29 -0.51 4.01 3.70 3gtuB1 GLY 146 HA3 -0.21 -0.01 0.37 -0.51 4.01 3.65 3gtuB1 LYS 147 H -0.40 0.10 0.18 -0.55 8.42 7.75 3gtuB1 LYS 147 HA -0.16 0.17 0.59 -0.75 4.32 4.17 3gtuB1 LYS 147 HB2 -0.34 -0.03 0.08 -0.04 1.87 1.54 3gtuB1 LYS 147 HB3 -0.18 -0.01 0.16 -0.04 1.79 1.71 3gtuB1 LYS 147 HG2 -0.17 -0.04 -0.01 -0.04 1.46 1.19 3gtuB1 LYS 147 HG3 -0.15 -0.02 0.02 -0.04 1.46 1.27 3gtuB1 LYS 147 HD2 -0.10 -0.00 0.00 -0.04 1.69 1.55 3gtuB1 LYS 147 HD3 -0.10 0.09 -0.12 -0.04 1.68 1.51 3gtuB1 LYS 147 HE2 -0.08 -0.02 -0.02 -0.04 2.99 2.83 3gtuB1 LYS 147 HE3 -0.06 0.00 -0.04 -0.04 2.99 2.85 3gtuB1 PHE 148 H -0.20 0.44 -0.31 -0.55 8.34 7.72 3gtuB1 PHE 148 HA -0.11 -0.03 0.48 -0.75 4.62 4.20 3gtuB1 PHE 148 HB2 -0.19 0.26 0.10 -0.04 3.15 3.28 3gtuB1 PHE 148 HB3 -0.10 0.16 0.20 -0.04 3.06 3.28 3gtuB1 PHE 148 HD2 -0.15 0.16 0.01 -0.04 7.28 7.25 3gtuB1 PHE 148 HE2 -0.13 0.00 -0.01 -0.04 7.38 7.20 3gtuB1 PHE 148 HZ -0.09 -0.04 -0.01 -0.04 7.32 7.15 3gtuB1 SER 149 H 0.02 0.10 0.20 -0.55 8.46 8.23 3gtuB1 SER 149 HA -0.35 0.15 0.55 -0.75 4.49 4.08 3gtuB1 SER 149 HB2 -0.68 -0.07 0.02 -0.04 3.95 3.18 3gtuB1 SER 149 HB3 -0.79 0.00 0.04 -0.04 3.93 3.14 3gtuB1 TRP 150 H 0.03 0.54 0.15 -0.55 7.97 8.15 3gtuB1 TRP 150 HA 0.23 0.20 0.75 -0.75 4.62 5.05 3gtuB1 TRP 150 HB2 0.06 -0.02 -0.28 -0.04 3.23 2.95 3gtuB1 TRP 150 HB3 0.17 -0.16 0.02 -0.04 3.23 3.21 3gtuB1 TRP 150 HD1 0.06 -0.10 -0.62 -0.04 7.22 6.51 3gtuB1 TRP 150 HE1 0.06 0.05 -0.17 -0.04 10.20 10.10 3gtuB1 TRP 150 HE3 0.57 -0.09 0.06 -0.04 7.59 8.09 3gtuB1 TRP 150 HZ2 0.01 0.02 -0.08 -0.04 7.44 7.34 3gtuB1 TRP 150 HZ3 -0.08 0.01 -0.05 -0.04 7.13 6.97 3gtuB1 TRP 150 HH2 -0.07 0.11 -0.26 -0.04 7.19 6.92 3gtuB1 PHE 151 H 0.60 0.11 0.08 -0.55 8.34 8.57 3gtuB1 PHE 151 HA 0.15 0.23 0.38 -0.75 4.62 4.62 3gtuB1 PHE 151 HB2 0.07 -0.12 0.01 -0.04 3.15 3.07 3gtuB1 PHE 151 HB3 0.20 0.03 -0.04 -0.04 3.06 3.21 3gtuB1 PHE 151 HD2 0.01 -0.04 0.00 -0.04 7.28 7.21 3gtuB1 PHE 151 HE2 -0.68 0.04 -0.01 -0.04 7.38 6.69 3gtuB1 PHE 151 HZ -0.11 0.00 -0.07 -0.04 7.32 7.10 3gtuB1 ALA 152 H 0.24 0.05 -0.34 -0.55 8.40 7.81 3gtuB1 ALA 152 HA 0.04 0.15 0.59 -0.75 4.34 4.37 3gtuB1 ALA 152 HB3 0.04 0.04 0.02 -0.04 1.41 1.47 3gtuB1 GLY 153 H -0.18 0.52 -0.55 -0.55 8.43 7.66 3gtuB1 GLY 153 HA2 -1.73 0.12 0.30 -0.51 4.01 2.20 3gtuB1 GLY 153 HA3 -0.57 0.08 0.92 -0.51 4.01 3.94 3gtuB1 GLU 154 H -0.06 0.20 0.06 -0.55 8.60 8.25 3gtuB1 GLU 154 HA 0.15 0.12 0.87 -0.75 4.29 4.69 3gtuB1 GLU 154 HB2 0.08 -0.00 0.12 -0.04 2.09 2.24 3gtuB1 GLU 154 HB3 0.11 0.05 0.22 -0.04 1.99 2.33 3gtuB1 GLU 154 HG2 0.22 -0.06 -0.12 -0.04 2.34 2.34 3gtuB1 GLU 154 HG3 0.12 0.04 0.02 -0.04 2.34 2.48 3gtuB1 LYS 155 H 0.22 0.16 -0.52 -0.55 8.42 7.72 3gtuB1 LYS 155 HA 0.18 0.20 0.76 -0.75 4.32 4.71 3gtuB1 LYS 155 HB2 0.07 -0.05 -0.24 -0.04 1.87 1.61 3gtuB1 LYS 155 HB3 0.06 -0.08 -0.13 -0.04 1.79 1.60 3gtuB1 LYS 155 HG2 0.05 0.17 -0.11 -0.04 1.46 1.52 3gtuB1 LYS 155 HG3 0.07 0.06 0.05 -0.04 1.46 1.59 3gtuB1 LYS 155 HD2 0.04 -0.09 -0.07 -0.04 1.69 1.53 3gtuB1 LYS 155 HD3 0.04 0.18 0.02 -0.04 1.68 1.89 3gtuB1 LYS 155 HE2 0.04 -0.09 -0.02 -0.04 2.99 2.87 3gtuB1 LYS 155 HE3 0.03 -0.14 0.06 -0.04 2.99 2.91 3gtuB1 LEU 156 H -0.08 0.23 0.05 -0.55 8.37 8.03 3gtuB1 LEU 156 HA -0.70 -0.04 0.49 -0.75 4.35 3.35 3gtuB1 LEU 156 HB2 -0.56 0.03 0.09 -0.04 1.64 1.15 3gtuB1 LEU 156 HB3 -0.30 0.07 0.02 -0.04 1.64 1.38 3gtuB1 LEU 156 HG -2.48 0.01 -0.03 -0.04 1.64 -0.90 3gtuB1 LEU 156 HD13 -0.78 0.02 -0.04 -0.04 0.93 0.10 3gtuB1 LEU 156 HD23 -0.63 -0.04 -0.02 -0.04 0.89 0.15 3gtuB1 THR 157 H -0.09 0.03 0.18 -0.55 8.28 7.86 3gtuB1 THR 157 HA 0.06 0.36 0.69 -0.75 4.39 4.74 3gtuB1 THR 157 HB -0.11 0.00 0.08 -0.04 4.32 4.25 3gtuB1 THR 157 HG23 0.01 0.04 -0.61 -0.04 1.22 0.62 3gtuB1 PHE 158 H 0.20 0.56 0.24 -0.55 8.34 8.79 3gtuB1 PHE 158 HA 0.05 0.12 0.44 -0.75 4.62 4.47 3gtuB1 PHE 158 HB2 -0.09 -0.02 0.03 -0.04 3.15 3.02 3gtuB1 PHE 158 HB3 -0.08 0.14 0.09 -0.04 3.06 3.18 3gtuB1 PHE 158 HD2 -0.00 0.09 -0.08 -0.04 7.28 7.24 3gtuB1 PHE 158 HE2 0.00 0.00 -0.02 -0.04 7.38 7.33 3gtuB1 PHE 158 HZ 0.00 0.04 -0.04 -0.04 7.32 7.28 3gtuB1 VAL 159 H -0.57 0.11 -0.28 -0.55 8.24 6.95 3gtuB1 VAL 159 HA -0.15 0.08 0.30 -0.75 4.13 3.61 3gtuB1 VAL 159 HB -0.17 0.03 0.01 -0.04 2.12 1.95 3gtuB1 VAL 159 HG13 -0.60 0.03 0.08 -0.04 0.97 0.44 3gtuB1 VAL 159 HG23 -0.12 0.00 -0.10 -0.04 0.95 0.69 3gtuB1 ASP 160 H 0.05 0.34 -0.33 -0.55 8.40 7.91 3gtuB1 ASP 160 HA 0.12 0.04 0.45 -0.75 4.63 4.48 3gtuB1 ASP 160 HB2 -0.17 0.18 0.13 -0.04 2.71 2.82 3gtuB1 ASP 160 HB3 0.11 0.10 0.04 -0.04 2.70 2.90 3gtuB1 PHE 161 H 0.40 0.29 -0.15 -0.55 8.34 8.33 3gtuB1 PHE 161 HA -0.27 0.08 0.37 -0.75 4.62 4.05 3gtuB1 PHE 161 HB2 0.03 0.13 0.15 -0.04 3.15 3.41 3gtuB1 PHE 161 HB3 0.01 0.02 0.08 -0.04 3.06 3.13 3gtuB1 PHE 161 HD2 0.03 -0.01 0.02 -0.04 7.28 7.29 3gtuB1 PHE 161 HE2 -0.22 0.05 -0.23 -0.04 7.38 6.94 3gtuB1 PHE 161 HZ -0.97 0.04 -0.09 -0.04 7.32 6.27 3gtuB1 LEU 162 H 0.14 0.30 -0.23 -0.55 8.37 8.04 3gtuB1 LEU 162 HA 0.07 0.02 0.42 -0.75 4.35 4.11 3gtuB1 LEU 162 HB2 0.01 0.11 0.14 -0.04 1.64 1.86 3gtuB1 LEU 162 HB3 0.02 -0.01 -0.06 -0.04 1.64 1.55 3gtuB1 LEU 162 HG 0.19 0.04 -0.04 -0.04 1.64 1.79 3gtuB1 LEU 162 HD13 0.17 -0.01 -0.05 -0.04 0.93 0.99 3gtuB1 LEU 162 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.88 3gtuB1 THR 163 H -0.09 0.59 -0.07 -0.55 8.28 8.17 3gtuB1 THR 163 HA -0.22 -0.00 0.35 -0.75 4.39 3.77 3gtuB1 THR 163 HB -0.35 0.06 0.12 -0.04 4.32 4.11 3gtuB1 THR 163 HG23 -0.96 -0.01 -0.04 -0.04 1.22 0.17 3gtuB1 TYR 164 H 0.04 0.63 -0.16 -0.55 8.29 8.25 3gtuB1 TYR 164 HA 0.09 0.01 0.37 -0.75 4.56 4.27 3gtuB1 TYR 164 HB2 -0.75 0.00 0.06 -0.04 3.06 2.32 3gtuB1 TYR 164 HB3 -0.63 0.08 0.13 -0.04 2.98 2.52 3gtuB1 TYR 164 HD2 -0.08 -0.01 -0.06 -0.04 7.15 6.96 3gtuB1 TYR 164 HE2 0.23 0.03 -0.07 -0.04 6.85 6.99 3gtuB1 ASP 165 H 0.04 0.47 -0.20 -0.55 8.40 8.17 3gtuB1 ASP 165 HA -0.06 0.03 0.35 -0.75 4.63 4.19 3gtuB1 ASP 165 HB2 0.21 -0.00 0.08 -0.04 2.71 2.95 3gtuB1 ASP 165 HB3 0.06 0.13 0.18 -0.04 2.70 3.03 3gtuB1 ILE 166 H -0.09 0.45 -0.14 -0.55 8.25 7.93 3gtuB1 ILE 166 HA -0.14 0.04 0.47 -0.75 4.18 3.79 3gtuB1 ILE 166 HB -0.11 0.01 0.10 -0.04 1.89 1.85 3gtuB1 ILE 166 HG12 -0.36 -0.05 -0.05 -0.04 1.49 1.00 3gtuB1 ILE 166 HG13 -0.64 0.01 -0.13 -0.04 1.21 0.41 3gtuB1 ILE 166 HG23 -0.16 0.03 0.03 -0.04 0.93 0.79 3gtuB1 ILE 166 HD13 -0.30 -0.00 0.01 -0.04 0.88 0.55 3gtuB1 LEU 167 H -0.14 0.65 -0.05 -0.55 8.37 8.28 3gtuB1 LEU 167 HA -0.08 0.00 0.46 -0.75 4.35 3.98 3gtuB1 LEU 167 HB2 0.01 0.12 0.12 -0.04 1.64 1.85 3gtuB1 LEU 167 HB3 0.05 -0.05 -0.01 -0.04 1.64 1.58 3gtuB1 LEU 167 HG -0.22 0.13 0.04 -0.04 1.64 1.54 3gtuB1 LEU 167 HD13 0.15 -0.02 -0.08 -0.04 0.93 0.94 3gtuB1 LEU 167 HD23 -0.19 -0.02 -0.04 -0.04 0.89 0.60 3gtuB1 ASP 168 H -0.22 0.67 -0.16 -0.55 8.40 8.14 3gtuB1 ASP 168 HA -0.06 0.01 0.43 -0.75 4.63 4.26 3gtuB1 ASP 168 HB2 -0.70 0.05 0.06 -0.04 2.71 2.08 3gtuB1 ASP 168 HB3 -0.26 0.11 0.14 -0.04 2.70 2.64 3gtuB1 GLN 169 H -0.07 0.56 -0.05 -0.55 8.47 8.36 3gtuB1 GLN 169 HA 0.13 0.03 0.39 -0.75 4.36 4.16 3gtuB1 GLN 169 HB2 -0.08 0.08 0.16 -0.04 2.15 2.27 3gtuB1 GLN 169 HB3 0.03 -0.04 -0.03 -0.04 2.02 1.93 3gtuB1 GLN 169 HG2 0.09 -0.03 0.03 -0.04 2.40 2.45 3gtuB1 GLN 169 HG3 -0.01 0.18 0.10 -0.04 2.39 2.61 3gtuB1 GLN 169 HE21 0.04 -0.06 -0.07 -0.04 6.97 6.85 3gtuB1 GLN 169 HE22 0.15 0.01 -0.06 -0.04 7.69 7.74 3gtuB1 ASN 170 H -0.07 0.50 -0.27 -0.55 8.53 8.14 3gtuB1 ASN 170 HA 0.02 0.02 0.42 -0.75 4.76 4.47 3gtuB1 ASN 170 HB2 -0.03 0.11 0.13 -0.04 2.88 3.05 3gtuB1 ASN 170 HB3 0.07 -0.04 -0.06 -0.04 2.79 2.73 3gtuB1 ASN 170 HD21 0.24 -0.02 -0.04 -0.04 7.03 7.17 3gtuB1 ASN 170 HD22 0.19 -0.00 0.01 -0.04 7.74 7.89 3gtuB1 ARG 171 H 0.05 0.55 -0.22 -0.55 8.46 8.29 3gtuB1 ARG 171 HA 0.10 -0.00 0.27 -0.75 4.34 3.96 3gtuB1 ARG 171 HB2 0.08 -0.03 0.09 -0.04 1.90 2.00 3gtuB1 ARG 171 HB3 0.06 0.21 0.23 -0.04 1.80 2.26 3gtuB1 ARG 171 HG2 0.09 -0.02 -0.19 -0.04 1.67 1.52 3gtuB1 ARG 171 HG3 0.09 -0.06 -0.00 -0.04 1.67 1.66 3gtuB1 ARG 171 HD2 0.09 0.07 -0.06 -0.04 3.22 3.28 3gtuB1 ARG 171 HD3 0.10 -0.03 -0.08 -0.04 3.22 3.17 3gtuB1 ILE 172 H 0.14 0.50 -0.26 -0.55 8.25 8.08 3gtuB1 ILE 172 HA 0.16 0.01 0.38 -0.75 4.18 3.98 3gtuB1 ILE 172 HB 0.39 0.16 0.12 -0.04 1.89 2.51 3gtuB1 ILE 172 HG12 0.11 -0.03 -0.02 -0.04 1.49 1.50 3gtuB1 ILE 172 HG13 0.12 0.23 0.01 -0.04 1.21 1.53 3gtuB1 ILE 172 HG23 0.27 -0.02 -0.08 -0.04 0.93 1.07 3gtuB1 ILE 172 HD13 0.07 -0.04 -0.07 -0.04 0.88 0.80 3gtuB1 PHE 173 H 0.28 0.35 -0.24 -0.55 8.34 8.18 3gtuB1 PHE 173 HA 0.10 -0.00 0.45 -0.75 4.62 4.41 3gtuB1 PHE 173 HB2 -0.41 0.05 0.11 -0.04 3.15 2.86 3gtuB1 PHE 173 HB3 -0.11 0.07 0.10 -0.04 3.06 3.08 3gtuB1 PHE 173 HD2 -0.76 -0.01 -0.03 -0.04 7.28 6.44 3gtuB1 PHE 173 HE2 -0.42 -0.01 -0.02 -0.04 7.38 6.89 3gtuB1 PHE 173 HZ -0.24 0.01 -0.01 -0.04 7.32 7.04 3gtuB1 ASP 174 H 0.15 0.57 -0.28 -0.55 8.40 8.29 3gtuB1 ASP 174 HA -0.02 0.13 0.62 -0.75 4.63 4.61 3gtuB1 ASP 174 HB2 -0.05 0.10 -0.10 -0.04 2.71 2.61 3gtuB1 ASP 174 HB3 0.09 -0.01 0.10 -0.04 2.70 2.84 3gtuB1 PRO 175 HA 0.08 0.16 0.45 -0.51 4.44 4.62 3gtuB1 PRO 175 HB2 0.04 -0.06 0.04 -0.04 2.28 2.26 3gtuB1 PRO 175 HB3 0.05 0.00 0.08 -0.04 2.02 2.12 3gtuB1 PRO 175 HG2 0.04 -0.01 0.07 -0.04 2.03 2.09 3gtuB1 PRO 175 HG3 0.07 0.15 0.10 -0.04 2.03 2.30 3gtuB1 PRO 175 HD2 0.02 0.01 0.14 -0.04 3.68 3.80 3gtuB1 PRO 175 HD3 0.05 0.31 -0.13 -0.04 3.65 3.84 3gtuB1 LYS 176 H 0.03 0.13 -0.29 -0.55 8.42 7.73 3gtuB1 LYS 176 HA 0.04 0.11 0.54 -0.75 4.32 4.25 3gtuB1 LYS 176 HB2 0.02 0.04 0.02 -0.04 1.87 1.90 3gtuB1 LYS 176 HB3 0.01 -0.02 0.06 -0.04 1.79 1.80 3gtuB1 LYS 176 HG2 0.02 0.01 -0.00 -0.04 1.46 1.44 3gtuB1 LYS 176 HG3 0.02 -0.00 -0.02 -0.04 1.46 1.41 3gtuB1 LYS 176 HD2 0.00 0.02 -0.00 -0.04 1.69 1.67 3gtuB1 LYS 176 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 3gtuB1 LYS 176 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 3gtuB1 LYS 176 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 3gtuB1 CYS 177 H 0.07 0.62 -0.21 -0.55 8.50 8.43 3gtuB1 CYS 177 HA 0.10 0.01 0.25 -0.75 4.58 4.18 3gtuB1 CYS 177 HB2 0.15 -0.08 -0.03 -0.04 2.97 2.97 3gtuB1 CYS 177 HB3 0.11 0.02 0.08 -0.04 2.97 3.14 3gtuB1 LEU 178 H 0.13 0.27 -0.26 -0.55 8.37 7.95 3gtuB1 LEU 178 HA 0.37 0.09 0.48 -0.75 4.35 4.53 3gtuB1 LEU 178 HB2 0.13 0.11 0.01 -0.04 1.64 1.86 3gtuB1 LEU 178 HB3 0.17 -0.04 -0.01 -0.04 1.64 1.72 3gtuB1 LEU 178 HG 0.18 -0.05 -0.03 -0.04 1.64 1.70 3gtuB1 LEU 178 HD13 0.13 0.01 -0.13 -0.04 0.93 0.89 3gtuB1 LEU 178 HD23 0.15 -0.00 -0.13 -0.04 0.89 0.87 3gtuB1 ASP 179 H 0.06 0.50 -0.34 -0.55 8.40 8.07 3gtuB1 ASP 179 HA 0.03 0.03 0.28 -0.75 4.63 4.22 3gtuB1 ASP 179 HB2 -0.01 0.20 0.19 -0.04 2.71 3.04 3gtuB1 ASP 179 HB3 -0.02 -0.03 -0.01 -0.04 2.70 2.60 3gtuB1 GLU 180 H -0.18 0.22 -0.12 -0.55 8.60 7.98 3gtuB1 GLU 180 HA -0.19 0.08 0.41 -0.75 4.29 3.84 3gtuB1 GLU 180 HB2 -0.43 -0.01 0.16 -0.04 2.09 1.77 3gtuB1 GLU 180 HB3 -0.25 -0.02 0.09 -0.04 1.99 1.77 3gtuB1 GLU 180 HG2 -0.42 0.08 0.01 -0.04 2.34 1.97 3gtuB1 GLU 180 HG3 -1.95 0.01 -0.19 -0.04 2.34 0.17 3gtuB1 PHE 181 H -0.03 0.45 -0.99 -0.55 8.34 7.21 3gtuB1 PHE 181 HA 0.03 0.18 0.90 -0.75 4.62 4.98 3gtuB1 PHE 181 HB2 0.07 0.06 0.19 -0.04 3.15 3.42 3gtuB1 PHE 181 HB3 0.07 -0.17 0.16 -0.04 3.06 3.07 3gtuB1 PHE 181 HD2 0.05 0.03 0.00 -0.04 7.28 7.32 3gtuB1 PHE 181 HE2 0.03 0.01 -0.01 -0.04 7.38 7.37 3gtuB1 PHE 181 HZ 0.02 0.06 -0.01 -0.04 7.32 7.35 3gtuB1 PRO 182 HA 0.08 0.06 0.32 -0.51 4.44 4.38 3gtuB1 PRO 182 HB2 0.03 0.02 -0.00 -0.04 2.28 2.29 3gtuB1 PRO 182 HB3 0.03 0.07 0.10 -0.04 2.02 2.17 3gtuB1 PRO 182 HG2 0.04 0.00 -0.02 -0.04 2.03 2.01 3gtuB1 PRO 182 HG3 0.02 0.06 0.02 -0.04 2.03 2.08 3gtuB1 PRO 182 HD2 0.06 0.16 0.07 -0.04 3.68 3.93 3gtuB1 PRO 182 HD3 -0.00 0.23 -0.10 -0.04 3.65 3.73 3gtuB1 ASN 183 H 0.14 0.06 -0.67 -0.55 8.53 7.50 3gtuB1 ASN 183 HA 0.04 0.13 0.47 -0.75 4.76 4.65 3gtuB1 ASN 183 HB2 0.07 -0.01 0.06 -0.04 2.88 2.96 3gtuB1 ASN 183 HB3 0.09 -0.08 0.08 -0.04 2.79 2.84 3gtuB1 ASN 183 HD21 -0.08 0.13 0.09 -0.04 7.03 7.14 3gtuB1 ASN 183 HD22 -0.00 -0.03 0.12 -0.04 7.74 7.79 3gtuB1 LEU 184 H 0.18 0.25 0.00 -0.55 8.37 8.25 3gtuB1 LEU 184 HA 0.21 0.06 0.40 -0.75 4.35 4.26 3gtuB1 LEU 184 HB2 0.21 0.16 0.16 -0.04 1.64 2.13 3gtuB1 LEU 184 HB3 0.20 -0.04 0.00 -0.04 1.64 1.77 3gtuB1 LEU 184 HG 0.08 -0.03 0.06 -0.04 1.64 1.71 3gtuB1 LEU 184 HD13 -0.03 0.03 0.02 -0.04 0.93 0.91 3gtuB1 LEU 184 HD23 0.17 -0.01 -0.17 -0.04 0.89 0.84 3gtuB1 LYS 185 H 0.17 0.45 -0.11 -0.55 8.42 8.37 3gtuB1 LYS 185 HA 0.16 -0.00 0.33 -0.75 4.32 4.05 3gtuB1 LYS 185 HB2 0.10 0.06 0.03 -0.04 1.87 2.02 3gtuB1 LYS 185 HB3 0.09 -0.01 -0.04 -0.04 1.79 1.79 3gtuB1 LYS 185 HG2 0.12 -0.06 -0.07 -0.04 1.46 1.40 3gtuB1 LYS 185 HG3 0.14 0.22 -0.10 -0.04 1.46 1.69 3gtuB1 LYS 185 HD2 0.07 -0.03 -0.08 -0.04 1.69 1.61 3gtuB1 LYS 185 HD3 0.08 -0.06 -0.29 -0.04 1.68 1.36 3gtuB1 LYS 185 HE2 0.07 0.11 -0.19 -0.04 2.99 2.94 3gtuB1 LYS 185 HE3 0.06 -0.04 -0.03 -0.04 2.99 2.94 3gtuB1 ALA 186 H 0.11 0.41 -0.45 -0.55 8.40 7.92 3gtuB1 ALA 186 HA 0.05 0.00 0.46 -0.75 4.34 4.10 3gtuB1 ALA 186 HB3 0.03 0.06 0.10 -0.04 1.41 1.55 3gtuB1 PHE 187 H 0.24 0.35 -0.22 -0.55 8.34 8.15 3gtuB1 PHE 187 HA -0.01 0.07 0.46 -0.75 4.62 4.38 3gtuB1 PHE 187 HB2 0.04 0.08 0.09 -0.04 3.15 3.31 3gtuB1 PHE 187 HB3 0.14 0.19 0.24 -0.04 3.06 3.60 3gtuB1 PHE 187 HD2 0.22 0.14 -0.01 -0.04 7.28 7.59 3gtuB1 PHE 187 HE2 0.44 -0.08 -0.06 -0.04 7.38 7.64 3gtuB1 PHE 187 HZ -0.01 0.02 0.06 -0.04 7.32 7.35 3gtuB1 MET 188 H 0.24 0.56 -0.06 -0.55 8.47 8.67 3gtuB1 MET 188 HA 0.00 -0.03 0.36 -0.75 4.52 4.10 3gtuB1 MET 188 HB2 0.16 0.14 0.09 -0.04 2.15 2.49 3gtuB1 MET 188 HB3 0.22 -0.02 -0.02 -0.04 2.03 2.17 3gtuB1 MET 188 HG2 0.32 0.20 -0.03 -0.04 2.63 3.07 3gtuB1 MET 188 HG3 0.20 -0.01 -0.08 -0.04 2.56 2.63 3gtuB1 MET 188 HE3 0.05 -0.02 -0.22 -0.04 2.10 1.86 3gtuB1 CYS 189 H 0.06 0.47 -0.22 -0.55 8.50 8.27 3gtuB1 CYS 189 HA 0.05 0.02 0.36 -0.75 4.58 4.26 3gtuB1 CYS 189 HB2 0.03 0.11 0.13 -0.04 2.97 3.20 3gtuB1 CYS 189 HB3 0.02 -0.04 -0.04 -0.04 2.97 2.88 3gtuB1 ARG 190 H -0.02 0.58 -0.11 -0.55 8.46 8.37 3gtuB1 ARG 190 HA -0.00 -0.02 0.35 -0.75 4.34 3.92 3gtuB1 ARG 190 HB2 -0.11 0.09 0.16 -0.04 1.90 2.00 3gtuB1 ARG 190 HB3 -0.15 0.12 0.19 -0.04 1.80 1.92 3gtuB1 ARG 190 HG2 -0.10 -0.05 -0.14 -0.04 1.67 1.34 3gtuB1 ARG 190 HG3 -0.05 -0.06 0.05 -0.04 1.67 1.56 3gtuB1 ARG 190 HD2 -0.56 -0.09 -0.02 -0.04 3.22 2.51 3gtuB1 ARG 190 HD3 -0.26 -0.01 0.01 -0.04 3.22 2.91 3gtuB1 PHE 191 H -0.02 0.62 -0.21 -0.55 8.34 8.18 3gtuB1 PHE 191 HA -0.09 -0.01 0.50 -0.75 4.62 4.27 3gtuB1 PHE 191 HB2 -0.55 0.00 0.06 -0.04 3.15 2.62 3gtuB1 PHE 191 HB3 -0.52 0.12 0.11 -0.04 3.06 2.73 3gtuB1 PHE 191 HD2 -1.03 0.03 -0.12 -0.04 7.28 6.12 3gtuB1 PHE 191 HE2 -1.43 -0.02 -0.11 -0.04 7.38 5.77 3gtuB1 PHE 191 HZ -0.63 -0.04 -0.07 -0.04 7.32 6.54 3gtuB1 GLU 192 H -0.03 0.66 -0.00 -0.55 8.60 8.68 3gtuB1 GLU 192 HA -0.25 -0.02 0.35 -0.75 4.29 3.62 3gtuB1 GLU 192 HB2 0.03 0.08 0.06 -0.04 2.09 2.23 3gtuB1 GLU 192 HB3 0.03 -0.04 0.03 -0.04 1.99 1.96 3gtuB1 GLU 192 HG2 0.07 -0.06 -0.03 -0.04 2.34 2.28 3gtuB1 GLU 192 HG3 0.10 0.11 0.07 -0.04 2.34 2.58 3gtuB1 ALA 193 H -0.07 0.30 -0.65 -0.55 8.40 7.44 3gtuB1 ALA 193 HA -0.03 0.05 0.48 -0.75 4.34 4.08 3gtuB1 ALA 193 HB3 -0.00 0.03 0.04 -0.04 1.41 1.44 3gtuB1 LEU 194 H -0.19 0.41 -0.34 -0.55 8.37 7.70 3gtuB1 LEU 194 HA -0.01 0.01 0.44 -0.75 4.35 4.03 3gtuB1 LEU 194 HB2 -0.33 0.00 0.19 -0.04 1.64 1.46 3gtuB1 LEU 194 HB3 0.03 -0.09 0.07 -0.04 1.64 1.61 3gtuB1 LEU 194 HG -0.17 0.25 0.21 -0.04 1.64 1.88 3gtuB1 LEU 194 HD13 -0.81 -0.02 0.06 -0.04 0.93 0.12 3gtuB1 LEU 194 HD23 0.11 -0.02 0.02 -0.04 0.89 0.96 3gtuB1 GLU 195 H -0.00 0.16 0.23 -0.55 8.60 8.45 3gtuB1 GLU 195 HA -0.01 0.10 0.32 -0.75 4.29 3.95 3gtuB1 GLU 195 HB2 -0.02 -0.05 0.17 -0.04 2.09 2.16 3gtuB1 GLU 195 HB3 -0.02 0.03 0.02 -0.04 1.99 1.98 3gtuB1 GLU 195 HG2 -0.01 0.01 0.07 -0.04 2.34 2.37 3gtuB1 GLU 195 HG3 -0.01 0.02 0.10 -0.04 2.34 2.41 3gtuB1 LYS 196 H 0.00 0.09 -0.17 -0.55 8.42 7.80 3gtuB1 LYS 196 HA -0.00 0.06 0.27 -0.75 4.32 3.89 3gtuB1 LYS 196 HB2 0.08 -0.03 -0.08 -0.04 1.87 1.80 3gtuB1 LYS 196 HB3 -0.01 0.08 -0.16 -0.04 1.79 1.65 3gtuB1 LYS 196 HG2 -0.05 -0.15 0.09 -0.04 1.46 1.31 3gtuB1 LYS 196 HG3 -0.23 0.26 0.18 -0.04 1.46 1.62 3gtuB1 LYS 196 HD2 -0.09 0.08 0.02 -0.04 1.69 1.66 3gtuB1 LYS 196 HD3 -0.06 -0.12 -0.02 -0.04 1.68 1.44 3gtuB1 LYS 196 HE2 -0.19 -0.08 0.06 -0.04 2.99 2.74 3gtuB1 LYS 196 HE3 -0.26 0.22 0.09 -0.04 2.99 3.00 3gtuB1 ILE 197 H -0.07 0.24 -0.15 -0.55 8.25 7.72 3gtuB1 ILE 197 HA -0.09 -0.01 0.35 -0.75 4.18 3.68 3gtuB1 ILE 197 HB -0.37 0.20 0.11 -0.04 1.89 1.79 3gtuB1 ILE 197 HG12 -0.28 -0.10 0.07 -0.04 1.49 1.14 3gtuB1 ILE 197 HG13 -1.22 0.08 0.04 -0.04 1.21 0.06 3gtuB1 ILE 197 HG23 -0.41 -0.02 -0.11 -0.04 0.93 0.34 3gtuB1 ILE 197 HD13 -0.18 -0.03 -0.06 -0.04 0.88 0.57 3gtuB1 ALA 198 H -0.08 0.60 -0.18 -0.55 8.40 8.19 3gtuB1 ALA 198 HA -0.02 0.04 0.35 -0.75 4.34 3.96 3gtuB1 ALA 198 HB3 -0.02 0.05 -0.03 -0.04 1.41 1.37 3gtuB1 ALA 199 H 0.01 0.52 -0.19 -0.55 8.40 8.19 3gtuB1 ALA 199 HA 0.02 0.01 0.36 -0.75 4.34 3.98 3gtuB1 ALA 199 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 3gtuB1 TYR 200 H 0.12 0.49 -0.14 -0.55 8.29 8.20 3gtuB1 TYR 200 HA -0.01 -0.05 0.39 -0.75 4.56 4.14 3gtuB1 TYR 200 HB2 -0.03 0.01 0.12 -0.04 3.06 3.12 3gtuB1 TYR 200 HB3 -0.11 0.13 0.16 -0.04 2.98 3.12 3gtuB1 TYR 200 HD2 -0.17 0.03 -0.12 -0.04 7.15 6.85 3gtuB1 TYR 200 HE2 -0.03 -0.00 -0.09 -0.04 6.85 6.68 3gtuB1 LEU 201 H 0.01 0.64 -0.14 -0.55 8.37 8.33 3gtuB1 LEU 201 HA -0.53 -0.00 0.40 -0.75 4.35 3.46 3gtuB1 LEU 201 HB2 0.03 0.14 0.08 -0.04 1.64 1.86 3gtuB1 LEU 201 HB3 0.12 -0.06 0.04 -0.04 1.64 1.70 3gtuB1 LEU 201 HG -0.01 0.27 0.02 -0.04 1.64 1.87 3gtuB1 LEU 201 HD13 0.09 -0.02 -0.07 -0.04 0.93 0.89 3gtuB1 LEU 201 HD23 -0.11 -0.03 -0.05 -0.04 0.89 0.65 3gtuB1 GLN 202 H 0.01 0.37 -0.39 -0.55 8.47 7.91 3gtuB1 GLN 202 HA 0.09 0.10 0.69 -0.75 4.36 4.48 3gtuB1 GLN 202 HB2 0.02 0.09 0.08 -0.04 2.15 2.30 3gtuB1 GLN 202 HB3 0.03 -0.11 0.10 -0.04 2.02 2.00 3gtuB1 GLN 202 HG2 0.05 -0.05 -0.03 -0.04 2.40 2.33 3gtuB1 GLN 202 HG3 0.04 0.18 -0.02 -0.04 2.39 2.56 3gtuB1 GLN 202 HE21 0.02 -0.05 -0.03 -0.04 6.97 6.87 3gtuB1 GLN 202 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.65 3gtuB1 SER 203 H -0.05 0.34 -0.40 -0.55 8.46 7.80 3gtuB1 SER 203 HA -0.01 -0.04 0.37 -0.75 4.49 4.06 3gtuB1 SER 203 HB2 -0.13 0.07 0.20 -0.04 3.95 4.04 3gtuB1 SER 203 HB3 -0.27 0.08 0.13 -0.04 3.93 3.83 3gtuB1 ASP 204 H -0.00 0.10 0.17 -0.55 8.40 8.12 3gtuB1 ASP 204 HA 0.00 0.17 0.42 -0.75 4.63 4.47 3gtuB1 ASP 204 HB2 -0.00 0.04 0.03 -0.04 2.71 2.73 3gtuB1 ASP 204 HB3 0.00 0.06 0.14 -0.04 2.70 2.86 3gtuB1 GLN 205 H 0.00 0.09 -0.02 -0.55 8.47 8.00 3gtuB1 GLN 205 HA 0.01 0.07 0.26 -0.75 4.36 3.94 3gtuB1 GLN 205 HB2 0.05 0.04 -0.01 -0.04 2.15 2.19 3gtuB1 GLN 205 HB3 0.03 -0.02 0.07 -0.04 2.02 2.06 3gtuB1 GLN 205 HG2 0.05 0.08 -0.17 -0.04 2.40 2.31 3gtuB1 GLN 205 HG3 0.10 0.03 -0.10 -0.04 2.39 2.37 3gtuB1 GLN 205 HE21 0.05 0.01 -0.01 -0.04 6.97 6.99 3gtuB1 GLN 205 HE22 0.14 0.03 -0.04 -0.04 7.69 7.78 3gtuB1 PHE 206 H 0.04 0.06 -0.50 -0.55 8.34 7.39 3gtuB1 PHE 206 HA -0.04 -0.02 0.26 -0.75 4.62 4.08 3gtuB1 PHE 206 HB2 -0.59 -0.09 0.02 -0.04 3.15 2.45 3gtuB1 PHE 206 HB3 -0.22 0.28 0.00 -0.04 3.06 3.08 3gtuB1 PHE 206 HD2 0.08 0.12 -0.02 -0.04 7.28 7.41 3gtuB1 PHE 206 HE2 0.16 -0.04 -0.01 -0.04 7.38 7.45 3gtuB1 PHE 206 HZ 0.17 -0.06 -0.05 -0.04 7.32 7.34 3gtuB1 CYS 207 H -0.03 0.40 -0.24 -0.55 8.50 8.07 3gtuB1 CYS 207 HA -0.34 0.09 0.48 -0.75 4.58 4.05 3gtuB1 CYS 207 HB2 -0.05 0.06 0.10 -0.04 2.97 3.04 3gtuB1 CYS 207 HB3 -0.08 -0.08 0.06 -0.04 2.97 2.83 3gtuB1 LYS 208 H -0.08 0.27 -0.31 -0.55 8.42 7.75 3gtuB1 LYS 208 HA -0.08 0.11 0.64 -0.75 4.32 4.24 3gtuB1 LYS 208 HB2 -0.03 0.00 0.06 -0.04 1.87 1.86 3gtuB1 LYS 208 HB3 -0.03 -0.05 0.07 -0.04 1.79 1.74 3gtuB1 LYS 208 HG2 -0.02 -0.08 -0.02 -0.04 1.46 1.30 3gtuB1 LYS 208 HG3 -0.04 -0.00 0.02 -0.04 1.46 1.40 3gtuB1 LYS 208 HD2 -0.03 -0.05 -0.10 -0.04 1.69 1.47 3gtuB1 LYS 208 HD3 -0.05 0.05 -0.37 -0.04 1.68 1.26 3gtuB1 LYS 208 HE2 -0.02 0.13 -0.15 -0.04 2.99 2.90 3gtuB1 LYS 208 HE3 -0.02 -0.11 -0.10 -0.04 2.99 2.73 3gtuB1 MET 209 H -0.15 0.36 -0.42 -0.55 8.47 7.71 3gtuB1 MET 209 HA -0.04 0.16 0.71 -0.75 4.52 4.60 3gtuB1 MET 209 HB2 -0.05 0.15 0.08 -0.04 2.15 2.29 3gtuB1 MET 209 HB3 0.02 -0.08 -0.14 -0.04 2.03 1.78 3gtuB1 MET 209 HG2 0.05 0.04 -0.20 -0.04 2.63 2.49 3gtuB1 MET 209 HG3 0.06 0.09 -0.18 -0.04 2.56 2.49 3gtuB1 MET 209 HE3 0.35 -0.01 -0.17 -0.04 2.10 2.23 3gtuB1 PRO 210 HA -0.17 0.12 0.25 -0.51 4.44 4.14 3gtuB1 PRO 210 HB2 -0.11 0.01 -0.13 -0.04 2.28 2.01 3gtuB1 PRO 210 HB3 -0.15 0.05 -0.59 -0.04 2.02 1.29 3gtuB1 PRO 210 HG2 -0.07 -0.03 0.08 -0.04 2.03 1.98 3gtuB1 PRO 210 HG3 -0.09 0.02 -0.00 -0.04 2.03 1.92 3gtuB1 PRO 210 HD2 -0.03 0.14 0.29 -0.04 3.68 4.04 3gtuB1 PRO 210 HD3 -0.05 0.31 0.36 -0.04 3.65 4.23 3gtuB1 ILE 211 H -0.26 0.37 0.23 -0.55 8.25 8.05 3gtuB1 ILE 211 HA -0.10 -0.01 0.45 -0.75 4.18 3.76 3gtuB1 ILE 211 HB -0.42 -0.02 0.22 -0.04 1.89 1.63 3gtuB1 ILE 211 HG12 -0.17 -0.00 0.05 -0.04 1.49 1.33 3gtuB1 ILE 211 HG13 -0.29 0.10 0.17 -0.04 1.21 1.14 3gtuB1 ILE 211 HG23 0.04 -0.03 -0.05 -0.04 0.93 0.85 3gtuB1 ILE 211 HD13 -0.43 -0.02 0.04 -0.04 0.88 0.43 3gtuB1 ASN 212 H -0.21 0.69 -0.09 -0.55 8.53 8.37 3gtuB1 ASN 212 HA 0.01 0.02 0.81 -0.75 4.76 4.85 3gtuB1 ASN 212 HB2 -0.26 0.21 -0.11 -0.04 2.88 2.67 3gtuB1 ASN 212 HB3 -0.28 -0.10 0.05 -0.04 2.79 2.42 3gtuB1 ASN 212 HD21 0.38 -0.05 -0.16 -0.04 7.03 7.16 3gtuB1 ASN 212 HD22 0.06 0.52 -0.07 -0.04 7.74 8.21 3gtuB1 ASN 213 H 0.00 0.03 0.07 -0.55 8.53 8.09 3gtuB1 ASN 213 HA -0.17 0.15 0.36 -0.75 4.76 4.35 3gtuB1 ASN 213 HB2 -0.19 -0.02 0.10 -0.04 2.88 2.73 3gtuB1 ASN 213 HB3 -0.19 -0.04 -0.01 -0.04 2.79 2.52 3gtuB1 ASN 213 HD21 -1.69 0.01 -0.02 -0.04 7.03 5.30 3gtuB1 ASN 213 HD22 -1.15 -0.01 0.00 -0.04 7.74 6.55 3gtuB1 LYS 214 H -0.20 0.09 0.14 -0.55 8.42 7.90 3gtuB1 LYS 214 HA -0.13 0.19 0.38 -0.75 4.32 4.00 3gtuB1 LYS 214 HB2 -0.05 -0.04 0.08 -0.04 1.87 1.81 3gtuB1 LYS 214 HB3 0.09 0.08 0.07 -0.04 1.79 1.98 3gtuB1 LYS 214 HG2 -0.04 0.14 0.10 -0.04 1.46 1.61 3gtuB1 LYS 214 HG3 -0.08 -0.11 0.11 -0.04 1.46 1.33 3gtuB1 LYS 214 HD2 0.04 -0.00 -0.39 -0.04 1.69 1.29 3gtuB1 LYS 214 HD3 0.05 -0.03 -0.08 -0.04 1.68 1.59 3gtuB1 LYS 214 HE2 -0.01 0.07 0.04 -0.04 2.99 3.05 3gtuB1 LYS 214 HE3 0.00 -0.09 0.03 -0.04 2.99 2.89 3gtuB1 MET 215 H -0.46 -0.06 -0.29 -0.55 8.47 7.12 3gtuB1 MET 215 HA -0.52 0.17 0.44 -0.75 4.52 3.85 3gtuB1 MET 215 HB2 -0.54 0.02 0.13 -0.04 2.15 1.72 3gtuB1 MET 215 HB3 -1.56 -0.02 0.06 -0.04 2.03 0.47 3gtuB1 MET 215 HG2 0.05 0.05 -0.23 -0.04 2.63 2.45 3gtuB1 MET 215 HG3 -0.22 -0.02 -0.02 -0.04 2.56 2.25 3gtuB1 MET 215 HE3 -0.46 0.01 0.01 -0.04 2.10 1.62 3gtuB1 ALA 216 H -0.41 0.53 -0.41 -0.55 8.40 7.57 3gtuB1 ALA 216 HA -0.83 0.03 0.54 -0.75 4.34 3.33 3gtuB1 ALA 216 HB3 -0.90 -0.02 -0.03 -0.04 1.41 0.42 3gtuB1 GLN 217 H -0.28 0.39 0.39 -0.55 8.47 8.42 3gtuB1 GLN 217 HA -0.10 0.04 0.55 -0.75 4.36 4.10 3gtuB1 GLN 217 HB2 -0.07 0.12 0.08 -0.04 2.15 2.23 3gtuB1 GLN 217 HB3 -0.19 0.03 0.15 -0.04 2.02 1.97 3gtuB1 GLN 217 HG2 0.09 -0.03 0.16 -0.04 2.40 2.58 3gtuB1 GLN 217 HG3 0.06 -0.09 0.19 -0.04 2.39 2.51 3gtuB1 GLN 217 HE21 0.02 -0.07 0.02 -0.04 6.97 6.90 3gtuB1 GLN 217 HE22 0.01 0.13 -0.05 -0.04 7.69 7.74 3gtuB1 TRP 218 H -0.21 0.16 -0.59 -0.55 7.97 6.78 3gtuB1 TRP 218 HA -0.16 0.04 0.49 -0.75 4.62 4.24 3gtuB1 TRP 218 HB2 -0.61 0.22 -0.08 -0.04 3.23 2.72 3gtuB1 TRP 218 HB3 -0.39 -0.08 -0.08 -0.04 3.23 2.64 3gtuB1 TRP 218 HD1 0.18 0.05 0.09 -0.04 7.22 7.50 3gtuB1 TRP 218 HE1 0.19 0.07 0.02 -0.04 10.20 10.44 3gtuB1 TRP 218 HE3 -0.20 -0.06 -0.27 -0.04 7.59 7.02 3gtuB1 TRP 218 HZ2 0.19 0.10 -0.20 -0.04 7.44 7.48 3gtuB1 TRP 218 HZ3 -0.12 -0.06 -0.10 -0.04 7.13 6.81 3gtuB1 TRP 218 HH2 0.01 0.05 -0.02 -0.04 7.19 7.20 3gtuB1 GLY 219 H -1.17 0.22 0.11 -0.55 8.43 7.05 3gtuB1 GLY 219 HA2 -1.01 0.13 0.39 -0.51 4.01 3.01 3gtuB1 GLY 219 HA3 -1.01 0.04 0.39 -0.51 4.01 2.92 3gtuB1 ASN 220 H -0.34 0.08 -0.60 -0.55 8.53 7.12 3gtuB1 ASN 220 HA -0.23 0.35 0.19 -0.75 4.76 4.31 3gtuB1 ASN 220 HB2 -0.17 -0.10 0.01 -0.04 2.88 2.59 3gtuB1 ASN 220 HB3 -0.25 0.11 -0.06 -0.04 2.79 2.54 3gtuB1 ASN 220 HD21 -0.08 -0.12 -0.02 -0.04 7.03 6.76 3gtuB1 ASN 220 HD22 -0.10 0.28 0.08 -0.04 7.74 7.96 3gtuB1 LYS 221 H -0.27 -0.04 -0.45 -0.55 8.42 7.10 3gtuB1 LYS 221 HA -0.13 0.22 0.86 -0.75 4.32 4.53 3gtuB1 LYS 221 HB2 -0.16 -0.07 -0.03 -0.04 1.87 1.57 3gtuB1 LYS 221 HB3 -0.11 0.12 0.04 -0.04 1.79 1.79 3gtuB1 LYS 221 HG2 -0.09 0.07 -0.09 -0.04 1.46 1.31 3gtuB1 LYS 221 HG3 -0.12 -0.10 -0.22 -0.04 1.46 0.98 3gtuB1 LYS 221 HD2 -0.09 -0.03 -0.03 -0.04 1.69 1.50 3gtuB1 LYS 221 HD3 -0.07 0.03 -0.01 -0.04 1.68 1.58 3gtuB1 LYS 221 HE2 -0.04 -0.03 -0.02 -0.04 2.99 2.86 3gtuB1 LYS 221 HE3 -0.05 0.01 -0.03 -0.04 2.99 2.88 3gtuB1 PRO 222 HA -0.16 0.11 0.24 -0.51 4.44 4.12 3gtuB1 PRO 222 HB2 -0.09 -0.06 -0.02 -0.04 2.28 2.07 3gtuB1 PRO 222 HB3 -0.11 0.12 -0.16 -0.04 2.02 1.84 3gtuB1 PRO 222 HG2 -0.07 -0.04 0.08 -0.04 2.03 1.97 3gtuB1 PRO 222 HG3 -0.08 0.19 -0.01 -0.04 2.03 2.08 3gtuB1 PRO 222 HD2 -0.09 0.03 0.19 -0.04 3.68 3.77 3gtuB1 PRO 222 HD3 -0.09 0.13 0.23 -0.04 3.65 3.88 3gtuB1 VAL 223 H -0.18 0.29 0.19 -0.55 8.24 7.99 3gtuB1 VAL 223 HA -0.11 0.15 0.88 -0.75 4.13 4.29 3gtuB1 VAL 223 HB -0.10 -0.00 0.12 -0.04 2.12 2.09 3gtuB1 VAL 223 HG13 -0.21 0.03 -0.14 -0.04 0.97 0.61 3gtuB1 VAL 223 HG23 -0.17 -0.01 -0.03 -0.04 0.95 0.69 3gtuB1 CYS 224 H -0.06 0.23 0.06 -0.55 8.50 8.18 3gtuB1 CYS 224 HA -0.07 0.28 0.62 -0.75 4.58 4.65 3gtuB1 CYS 224 HB2 -0.02 0.00 0.06 -0.04 2.97 2.97 3gtuB1 CYS 224 HB3 -0.05 0.12 -0.10 -0.04 2.97 2.91