============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. TYR 6 0.840 21.012 6.774 7.352 -99.200 -91.000 TRP 7 1.040 25.718 8.545 6.022 -99.200 -91.000 TRP6 7 1.020 27.348 9.223 4.448 -99.200 -91.000 HIS 14 0.900 16.068 -1.817 10.365 -99.200 -91.000 TYR 22 0.840 2.228 -2.032 8.143 -99.200 -91.000 TYR 27 0.840 11.470 1.458 -0.455 -99.200 -91.000 TYR 32 0.840 23.932 9.810 -0.829 -99.200 -91.000 TYR 40 0.840 36.761 6.644 9.430 -99.200 -91.000 TRP 45 1.040 25.648 13.974 2.591 -99.200 -91.000 TRP6 45 1.020 23.545 14.546 1.709 -99.200 -91.000 PHE 50 1.000 25.048 22.490 1.420 -99.200 -91.000 PHE 56 1.000 15.959 24.065 7.759 -99.200 -91.000 TYR 61 0.840 18.208 12.395 -0.152 -99.200 -91.000 TYR 78 0.840 5.112 12.960 2.982 -99.200 -91.000 HIS 83 0.900 1.162 5.055 2.706 -99.200 -91.000 HIS 84 0.900 -5.424 8.126 6.217 -99.200 -91.000 TYR 115 0.840 29.707 6.824 16.224 -99.200 -91.000 PHE 119 1.000 31.703 -0.424 23.209 -99.200 -91.000 PHE 126 1.000 24.236 2.134 27.362 -99.200 -91.000 TYR 137 0.840 11.297 2.208 25.339 -99.200 -91.000 PHE 140 1.000 3.794 4.784 27.008 -99.200 -91.000 TRP 146 1.040 -0.328 -3.405 17.279 -99.200 -91.000 TRP6 146 1.020 1.649 -4.330 16.374 -99.200 -91.000 PHE 147 1.000 5.906 0.326 22.630 -99.200 -91.000 TYR 154 0.840 4.664 8.421 14.065 -99.200 -91.000 PHE 157 1.000 6.148 0.414 10.936 -99.200 -91.000 TYR 160 0.840 11.601 -4.614 14.919 -99.200 -91.000 TYR 166 0.840 19.072 0.420 24.276 -99.200 -91.000 HIS 167 0.900 17.045 -9.664 21.711 -99.200 -91.000 PHE 169 1.000 25.851 -2.362 24.020 -99.200 -91.000 PHE 177 1.000 11.989 -5.732 31.798 -99.200 -91.000 PHE 183 1.000 6.524 -3.583 19.565 -99.200 -91.000 PHE 187 1.000 7.714 -3.778 13.269 -99.200 -91.000 TYR 196 0.840 12.932 -4.509 4.354 -99.200 -91.000 TYR 202 0.840 16.534 -7.222 7.848 -99.200 -91.000 PHE 208 1.000 25.689 2.852 16.415 -99.200 -91.000 TRP 214 1.040 28.127 -3.588 19.314 -99.200 -91.000 TRP6 214 1.020 26.000 -2.733 18.796 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 6gsuB1 PRO 1 HA 0.05 -0.04 0.20 -0.51 4.44 4.13 6gsuB1 PRO 1 HB2 0.04 0.04 -0.21 -0.04 2.28 2.11 6gsuB1 PRO 1 HB3 0.01 -0.07 -0.16 -0.04 2.02 1.77 6gsuB1 PRO 1 HG2 0.03 0.02 -0.28 -0.04 2.03 1.76 6gsuB1 PRO 1 HG3 0.01 -0.05 -0.13 -0.04 2.03 1.82 6gsuB1 PRO 1 HD2 0.02 -0.04 -0.00 -0.04 3.68 3.62 6gsuB1 PRO 1 HD3 0.01 -0.03 -0.02 -0.04 3.65 3.58 6gsuB1 MET 2 H 0.10 0.67 0.39 -0.55 8.47 9.09 6gsuB1 MET 2 HA 0.08 0.16 0.77 -0.75 4.52 4.78 6gsuB1 MET 2 HB2 0.13 -0.06 0.02 -0.04 2.15 2.20 6gsuB1 MET 2 HB3 0.09 0.03 0.12 -0.04 2.03 2.23 6gsuB1 MET 2 HG2 0.10 -0.07 0.08 -0.04 2.63 2.70 6gsuB1 MET 2 HG3 0.09 0.01 0.15 -0.04 2.56 2.77 6gsuB1 MET 2 HE3 0.12 -0.01 -0.08 -0.04 2.10 2.09 6gsuB1 ILE 3 H 0.09 0.54 0.42 -0.55 8.25 8.76 6gsuB1 ILE 3 HA 0.09 0.33 1.10 -0.75 4.18 4.94 6gsuB1 ILE 3 HB 0.15 -0.07 0.12 -0.04 1.89 2.06 6gsuB1 ILE 3 HG12 0.07 -0.04 -0.09 -0.04 1.49 1.39 6gsuB1 ILE 3 HG13 0.06 0.09 -0.25 -0.04 1.21 1.08 6gsuB1 ILE 3 HG23 0.12 -0.03 -0.26 -0.04 0.93 0.71 6gsuB1 ILE 3 HD13 0.06 0.01 -0.05 -0.04 0.88 0.86 6gsuB1 LEU 4 H 0.07 0.76 0.46 -0.55 8.37 9.11 6gsuB1 LEU 4 HA -0.08 0.26 1.06 -0.75 4.35 4.82 6gsuB1 LEU 4 HB2 -0.03 -0.02 -0.04 -0.04 1.64 1.51 6gsuB1 LEU 4 HB3 0.06 0.01 0.07 -0.04 1.64 1.74 6gsuB1 LEU 4 HG -0.07 -0.01 -0.44 -0.04 1.64 1.07 6gsuB1 LEU 4 HD13 -0.12 0.05 -0.00 -0.04 0.93 0.81 6gsuB1 LEU 4 HD23 -0.05 -0.01 -0.15 -0.04 0.89 0.64 6gsuB1 GLY 5 H -0.60 0.63 0.37 -0.55 8.43 8.29 6gsuB1 GLY 5 HA2 -0.35 0.32 1.07 -0.51 4.01 4.54 6gsuB1 GLY 5 HA3 -1.17 -0.01 0.33 -0.51 4.01 2.65 6gsuB1 TYR 6 H -0.14 0.71 0.45 -0.55 8.29 8.76 6gsuB1 TYR 6 HA -0.44 -0.06 0.47 -0.75 4.56 3.78 6gsuB1 TYR 6 HB2 -0.17 0.05 0.00 -0.04 3.06 2.90 6gsuB1 TYR 6 HB3 -0.08 0.14 -0.06 -0.04 2.98 2.95 6gsuB1 TYR 6 HD2 -0.07 0.17 0.03 -0.04 7.15 7.23 6gsuB1 TYR 6 HE2 0.07 0.12 -0.23 -0.04 6.85 6.77 6gsuB1 TRP 7 H -1.40 0.06 0.13 -0.55 7.97 6.21 6gsuB1 TRP 7 HA -0.13 0.16 0.58 -0.75 4.62 4.48 6gsuB1 TRP 7 HB2 -0.69 -0.02 -0.04 -0.04 3.23 2.44 6gsuB1 TRP 7 HB3 -0.23 0.04 -0.06 -0.04 3.23 2.94 6gsuB1 TRP 7 HD1 -0.76 -0.00 0.01 -0.04 7.22 6.42 6gsuB1 TRP 7 HE1 -0.27 0.03 -0.01 -0.04 10.20 9.90 6gsuB1 TRP 7 HE3 -0.04 0.23 -0.29 -0.04 7.59 7.45 6gsuB1 TRP 7 HZ2 -0.04 0.02 -0.03 -0.04 7.44 7.35 6gsuB1 TRP 7 HZ3 0.08 0.08 -0.40 -0.04 7.13 6.85 6gsuB1 TRP 7 HH2 0.13 -0.03 0.02 -0.04 7.19 7.26 6gsuB1 ASN 8 H 0.26 0.49 0.14 -0.55 8.53 8.87 6gsuB1 ASN 8 HA 0.10 0.14 0.31 -0.75 4.76 4.56 6gsuB1 ASN 8 HB2 0.06 0.04 0.10 -0.04 2.88 3.04 6gsuB1 ASN 8 HB3 0.09 0.01 -0.11 -0.04 2.79 2.74 6gsuB1 ASN 8 HD21 0.06 -0.06 0.06 -0.04 7.03 7.05 6gsuB1 ASN 8 HD22 0.06 0.04 0.00 -0.04 7.74 7.80 6gsuB1 VAL 9 H 0.17 0.63 -0.27 -0.55 8.24 8.22 6gsuB1 VAL 9 HA 0.02 0.27 0.70 -0.75 4.13 4.37 6gsuB1 VAL 9 HB -0.02 0.12 -0.21 -0.04 2.12 1.98 6gsuB1 VAL 9 HG13 -0.04 -0.02 -0.39 -0.04 0.97 0.48 6gsuB1 VAL 9 HG23 0.11 -0.08 -0.35 -0.04 0.95 0.59 6gsuB1 ARG 10 H -0.05 0.69 0.14 -0.55 8.46 8.69 6gsuB1 ARG 10 HA 0.04 0.11 0.37 -0.75 4.34 4.11 6gsuB1 ARG 10 HB2 -0.20 0.11 -0.21 -0.04 1.90 1.56 6gsuB1 ARG 10 HB3 -0.19 -0.13 0.23 -0.04 1.80 1.67 6gsuB1 ARG 10 HG2 -0.16 -0.04 -0.18 -0.04 1.67 1.25 6gsuB1 ARG 10 HG3 -0.43 -0.02 0.02 -0.04 1.67 1.20 6gsuB1 ARG 10 HD2 -0.42 0.32 0.07 -0.04 3.22 3.15 6gsuB1 ARG 10 HD3 -0.27 -0.09 0.05 -0.04 3.22 2.87 6gsuB1 GLY 11 H -0.07 0.38 0.24 -0.55 8.43 8.44 6gsuB1 GLY 11 HA2 0.02 0.18 0.38 -0.51 4.01 4.08 6gsuB1 GLY 11 HA3 0.34 -0.08 0.30 -0.51 4.01 4.05 6gsuB1 LEU 12 H -0.03 0.12 0.22 -0.55 8.37 8.14 6gsuB1 LEU 12 HA -0.02 0.21 0.77 -0.75 4.35 4.55 6gsuB1 LEU 12 HB2 -0.01 -0.04 0.25 -0.04 1.64 1.80 6gsuB1 LEU 12 HB3 0.05 0.06 0.09 -0.04 1.64 1.80 6gsuB1 LEU 12 HG 0.06 0.01 0.12 -0.04 1.64 1.79 6gsuB1 LEU 12 HD13 -0.11 -0.00 0.02 -0.04 0.93 0.80 6gsuB1 LEU 12 HD23 0.07 0.00 0.08 -0.04 0.89 1.00 6gsuB1 ALA 13 H -0.39 0.57 0.19 -0.55 8.40 8.22 6gsuB1 ALA 13 HA -0.30 0.08 0.67 -0.75 4.34 4.04 6gsuB1 ALA 13 HB3 -0.43 0.05 0.07 -0.04 1.41 1.06 6gsuB1 HIS 14 H 0.06 0.18 -0.33 -0.55 8.41 7.77 6gsuB1 HIS 14 HA 0.09 0.10 0.43 -0.75 4.63 4.50 6gsuB1 HIS 14 HB2 0.03 0.07 -0.01 -0.04 3.26 3.31 6gsuB1 HIS 14 HB3 0.08 -0.00 -0.02 -0.04 3.20 3.21 6gsuB1 HIS 14 HD2 0.20 -0.03 -0.07 -0.04 6.97 7.02 6gsuB1 HIS 14 HE1 0.10 -0.03 -0.13 -0.04 7.75 7.64 6gsuB1 PRO 15 HA 0.18 0.11 0.28 -0.51 4.44 4.50 6gsuB1 PRO 15 HB2 0.08 0.02 -0.17 -0.04 2.28 2.16 6gsuB1 PRO 15 HB3 0.17 -0.02 -0.32 -0.04 2.02 1.80 6gsuB1 PRO 15 HG2 0.07 0.05 -0.02 -0.04 2.03 2.09 6gsuB1 PRO 15 HG3 0.11 0.09 0.01 -0.04 2.03 2.20 6gsuB1 PRO 15 HD2 0.03 0.24 -0.32 -0.04 3.68 3.59 6gsuB1 PRO 15 HD3 0.15 0.11 -0.04 -0.04 3.65 3.83 6gsuB1 ILE 16 H -0.02 0.23 -0.46 -0.55 8.25 7.44 6gsuB1 ILE 16 HA -0.10 0.03 0.41 -0.75 4.18 3.77 6gsuB1 ILE 16 HB -0.10 0.13 0.06 -0.04 1.89 1.94 6gsuB1 ILE 16 HG12 -0.06 -0.03 -0.08 -0.04 1.49 1.28 6gsuB1 ILE 16 HG13 -0.05 -0.06 -0.03 -0.04 1.21 1.02 6gsuB1 ILE 16 HG23 -0.12 0.00 -0.17 -0.04 0.93 0.60 6gsuB1 ILE 16 HD13 -0.10 -0.01 0.02 -0.04 0.88 0.75 6gsuB1 ARG 17 H -0.04 0.59 -0.10 -0.55 8.46 8.36 6gsuB1 ARG 17 HA -0.21 0.03 0.30 -0.75 4.34 3.70 6gsuB1 ARG 17 HB2 0.06 0.11 0.18 -0.04 1.90 2.21 6gsuB1 ARG 17 HB3 0.16 0.01 -0.06 -0.04 1.80 1.87 6gsuB1 ARG 17 HG2 0.12 -0.02 -0.07 -0.04 1.67 1.66 6gsuB1 ARG 17 HG3 0.01 -0.05 -0.04 -0.04 1.67 1.55 6gsuB1 ARG 17 HD2 0.16 -0.02 -0.17 -0.04 3.22 3.15 6gsuB1 ARG 17 HD3 0.24 0.03 -0.08 -0.04 3.22 3.38 6gsuB1 LEU 18 H -0.01 0.60 -0.20 -0.55 8.37 8.21 6gsuB1 LEU 18 HA -0.06 0.06 0.31 -0.75 4.35 3.91 6gsuB1 LEU 18 HB2 0.29 0.06 0.12 -0.04 1.64 2.07 6gsuB1 LEU 18 HB3 0.45 -0.05 0.02 -0.04 1.64 2.03 6gsuB1 LEU 18 HG -0.17 0.10 0.00 -0.04 1.64 1.53 6gsuB1 LEU 18 HD13 0.13 -0.02 -0.10 -0.04 0.93 0.90 6gsuB1 LEU 18 HD23 0.32 -0.00 -0.05 -0.04 0.89 1.11 6gsuB1 LEU 19 H -0.08 0.43 -0.31 -0.55 8.37 7.86 6gsuB1 LEU 19 HA -0.47 -0.03 0.24 -0.75 4.35 3.34 6gsuB1 LEU 19 HB2 -0.41 0.28 0.19 -0.04 1.64 1.67 6gsuB1 LEU 19 HB3 -0.29 0.05 0.02 -0.04 1.64 1.37 6gsuB1 LEU 19 HG -1.30 -0.05 0.01 -0.04 1.64 0.26 6gsuB1 LEU 19 HD13 -0.21 -0.03 -0.05 -0.04 0.93 0.61 6gsuB1 LEU 19 HD23 -0.66 -0.01 -0.07 -0.04 0.89 0.12 6gsuB1 LEU 20 H -0.28 0.59 -0.23 -0.55 8.37 7.90 6gsuB1 LEU 20 HA -0.29 -0.01 0.38 -0.75 4.35 3.68 6gsuB1 LEU 20 HB2 -0.87 0.14 0.01 -0.04 1.64 0.87 6gsuB1 LEU 20 HB3 -1.04 -0.03 -0.13 -0.04 1.64 0.40 6gsuB1 LEU 20 HG -0.31 0.08 -0.05 -0.04 1.64 1.32 6gsuB1 LEU 20 HD13 -0.59 -0.02 -0.19 -0.04 0.93 0.08 6gsuB1 LEU 20 HD23 -0.20 -0.02 -0.12 -0.04 0.89 0.51 6gsuB1 GLU 21 H -0.26 0.44 -0.28 -0.55 8.60 7.95 6gsuB1 GLU 21 HA -0.05 0.08 0.56 -0.75 4.29 4.13 6gsuB1 GLU 21 HB2 -0.30 0.13 0.13 -0.04 2.09 2.01 6gsuB1 GLU 21 HB3 -0.20 -0.02 -0.09 -0.04 1.99 1.65 6gsuB1 GLU 21 HG2 -0.37 0.06 -0.02 -0.04 2.34 1.97 6gsuB1 GLU 21 HG3 -1.77 -0.04 -0.07 -0.04 2.34 0.41 6gsuB1 TYR 22 H 0.05 0.68 -0.04 -0.55 8.29 8.43 6gsuB1 TYR 22 HA -0.06 -0.07 0.31 -0.75 4.56 3.98 6gsuB1 TYR 22 HB2 0.19 -0.00 0.01 -0.04 3.06 3.21 6gsuB1 TYR 22 HB3 -0.07 0.08 0.04 -0.04 2.98 3.00 6gsuB1 TYR 22 HD2 -0.10 0.00 -0.14 -0.04 7.15 6.87 6gsuB1 TYR 22 HE2 -0.08 -0.00 -0.04 -0.04 6.85 6.68 6gsuB1 THR 23 H -0.13 0.45 -0.38 -0.55 8.28 7.67 6gsuB1 THR 23 HA -0.31 0.12 0.58 -0.75 4.39 4.03 6gsuB1 THR 23 HB -1.20 -0.03 0.06 -0.04 4.32 3.11 6gsuB1 THR 23 HG23 -0.26 -0.00 -0.06 -0.04 1.22 0.85 6gsuB1 ASP 24 H -0.13 0.40 -0.58 -0.55 8.40 7.55 6gsuB1 ASP 24 HA -0.04 0.04 0.29 -0.75 4.63 4.16 6gsuB1 ASP 24 HB2 -0.11 -0.02 -0.25 -0.04 2.71 2.29 6gsuB1 ASP 24 HB3 -0.06 0.09 0.14 -0.04 2.70 2.83 6gsuB1 SER 25 H -0.08 0.51 -0.11 -0.55 8.46 8.24 6gsuB1 SER 25 HA 0.03 0.06 0.49 -0.75 4.49 4.31 6gsuB1 SER 25 HB2 -0.09 0.05 0.04 -0.04 3.95 3.90 6gsuB1 SER 25 HB3 0.05 -0.06 -0.14 -0.04 3.93 3.73 6gsuB1 SER 26 H 0.09 0.12 0.13 -0.55 8.46 8.25 6gsuB1 SER 26 HA 0.06 0.14 0.69 -0.75 4.49 4.62 6gsuB1 SER 26 HB2 0.03 0.06 0.10 -0.04 3.95 4.11 6gsuB1 SER 26 HB3 0.05 -0.05 0.24 -0.04 3.93 4.13 6gsuB1 TYR 27 H -0.01 0.32 0.15 -0.55 8.29 8.21 6gsuB1 TYR 27 HA 0.01 0.25 0.87 -0.75 4.56 4.94 6gsuB1 TYR 27 HB2 -0.00 0.02 -0.13 -0.04 3.06 2.91 6gsuB1 TYR 27 HB3 -0.01 -0.08 -0.47 -0.04 2.98 2.39 6gsuB1 TYR 27 HD2 -0.03 0.16 -0.33 -0.04 7.15 6.92 6gsuB1 TYR 27 HE2 -0.05 0.00 -0.20 -0.04 6.85 6.57 6gsuB1 GLU 28 H 0.10 0.76 0.38 -0.55 8.60 9.30 6gsuB1 GLU 28 HA -0.17 0.18 0.84 -0.75 4.29 4.39 6gsuB1 GLU 28 HB2 -0.04 -0.01 0.16 -0.04 2.09 2.17 6gsuB1 GLU 28 HB3 -0.05 0.02 0.01 -0.04 1.99 1.93 6gsuB1 GLU 28 HG2 0.02 0.09 -0.05 -0.04 2.34 2.37 6gsuB1 GLU 28 HG3 0.01 -0.05 -0.20 -0.04 2.34 2.05 6gsuB1 GLU 29 H -0.02 0.21 0.17 -0.55 8.60 8.41 6gsuB1 GLU 29 HA 0.03 0.27 1.20 -0.75 4.29 5.04 6gsuB1 GLU 29 HB2 0.04 -0.03 -0.03 -0.04 2.09 2.03 6gsuB1 GLU 29 HB3 0.02 0.03 -0.34 -0.04 1.99 1.66 6gsuB1 GLU 29 HG2 0.13 0.01 -0.09 -0.04 2.34 2.35 6gsuB1 GLU 29 HG3 0.29 -0.05 -0.24 -0.04 2.34 2.31 6gsuB1 LYS 30 H -0.12 0.72 0.30 -0.55 8.42 8.77 6gsuB1 LYS 30 HA -0.15 0.15 0.76 -0.75 4.32 4.32 6gsuB1 LYS 30 HB2 -0.10 0.01 -0.07 -0.04 1.87 1.67 6gsuB1 LYS 30 HB3 -0.37 -0.08 0.14 -0.04 1.79 1.44 6gsuB1 LYS 30 HG2 -0.53 -0.01 -0.10 -0.04 1.46 0.79 6gsuB1 LYS 30 HG3 -0.17 0.04 0.00 -0.04 1.46 1.30 6gsuB1 LYS 30 HD2 -0.02 0.02 -0.06 -0.04 1.69 1.59 6gsuB1 LYS 30 HD3 -0.14 -0.03 -0.06 -0.04 1.68 1.41 6gsuB1 LYS 30 HE2 -0.26 -0.03 -0.08 -0.04 2.99 2.58 6gsuB1 LYS 30 HE3 -0.06 0.01 -0.04 -0.04 2.99 2.86 6gsuB1 ARG 31 H -0.12 0.22 0.03 -0.55 8.46 8.03 6gsuB1 ARG 31 HA -0.05 0.31 0.71 -0.75 4.34 4.55 6gsuB1 ARG 31 HB2 -0.01 -0.02 0.12 -0.04 1.90 1.95 6gsuB1 ARG 31 HB3 0.04 -0.01 -0.04 -0.04 1.80 1.74 6gsuB1 ARG 31 HG2 0.06 0.08 -0.18 -0.04 1.67 1.59 6gsuB1 ARG 31 HG3 0.01 -0.06 -0.29 -0.04 1.67 1.28 6gsuB1 ARG 31 HD2 0.04 -0.01 -0.07 -0.04 3.22 3.15 6gsuB1 ARG 31 HD3 0.06 -0.01 -0.09 -0.04 3.22 3.14 6gsuB1 TYR 32 H -0.01 0.55 0.16 -0.55 8.29 8.45 6gsuB1 TYR 32 HA 0.05 0.08 0.46 -0.75 4.56 4.40 6gsuB1 TYR 32 HB2 -0.62 -0.07 -0.10 -0.04 3.06 2.22 6gsuB1 TYR 32 HB3 -0.03 -0.03 -0.13 -0.04 2.98 2.74 6gsuB1 TYR 32 HD2 -0.26 -0.01 -0.28 -0.04 7.15 6.56 6gsuB1 TYR 32 HE2 -0.03 0.03 -0.06 -0.04 6.85 6.75 6gsuB1 ALA 33 H 0.29 0.13 0.16 -0.55 8.40 8.44 6gsuB1 ALA 33 HA 0.23 0.08 0.74 -0.75 4.34 4.62 6gsuB1 ALA 33 HB3 0.13 0.04 0.05 -0.04 1.41 1.58 6gsuB1 MET 34 H 0.07 0.15 0.17 -0.55 8.47 8.31 6gsuB1 MET 34 HA 0.08 0.19 0.78 -0.75 4.52 4.82 6gsuB1 MET 34 HB2 -0.37 -0.09 0.11 -0.04 2.15 1.76 6gsuB1 MET 34 HB3 -0.12 0.10 -0.01 -0.04 2.03 1.96 6gsuB1 MET 34 HG2 -0.12 0.11 -0.19 -0.04 2.63 2.39 6gsuB1 MET 34 HG3 -0.61 -0.08 -0.03 -0.04 2.56 1.80 6gsuB1 MET 34 HE3 -0.47 0.02 -0.01 -0.04 2.10 1.60 6gsuB1 GLY 35 H 0.09 0.62 0.14 -0.55 8.43 8.73 6gsuB1 GLY 35 HA2 0.06 0.14 0.46 -0.51 4.01 4.16 6gsuB1 GLY 35 HA3 0.06 -0.11 0.38 -0.51 4.01 3.82 6gsuB1 ASP 36 H 0.01 0.11 0.15 -0.55 8.40 8.12 6gsuB1 ASP 36 HA 0.10 0.19 0.67 -0.75 4.63 4.83 6gsuB1 ASP 36 HB2 -0.04 0.11 0.05 -0.04 2.71 2.78 6gsuB1 ASP 36 HB3 -0.02 -0.03 0.18 -0.04 2.70 2.78 6gsuB1 ALA 37 H -0.14 0.16 0.15 -0.55 8.40 8.02 6gsuB1 ALA 37 HA -1.02 0.06 0.26 -0.75 4.34 2.89 6gsuB1 ALA 37 HB3 -0.26 0.05 0.12 -0.04 1.41 1.27 6gsuB1 PRO 38 HA -0.35 0.07 0.41 -0.51 4.44 4.06 6gsuB1 PRO 38 HB2 -0.10 0.06 0.01 -0.04 2.28 2.22 6gsuB1 PRO 38 HB3 -0.11 0.04 0.08 -0.04 2.02 1.99 6gsuB1 PRO 38 HG2 -0.09 0.01 0.04 -0.04 2.03 1.96 6gsuB1 PRO 38 HG3 -0.07 0.05 0.07 -0.04 2.03 2.04 6gsuB1 PRO 38 HD2 -0.10 0.05 0.34 -0.04 3.68 3.93 6gsuB1 PRO 38 HD3 -0.09 0.13 0.17 -0.04 3.65 3.82 6gsuB1 ASP 39 H -0.16 0.22 0.05 -0.55 8.40 7.96 6gsuB1 ASP 39 HA -0.06 0.25 0.75 -0.75 4.63 4.81 6gsuB1 ASP 39 HB2 0.00 -0.05 -0.01 -0.04 2.71 2.61 6gsuB1 ASP 39 HB3 -0.02 0.04 0.03 -0.04 2.70 2.71 6gsuB1 TYR 40 H -0.22 0.68 -0.28 -0.55 8.29 7.92 6gsuB1 TYR 40 HA -0.04 0.26 -0.16 -0.75 4.56 3.87 6gsuB1 TYR 40 HB2 -0.04 0.13 0.01 -0.04 3.06 3.12 6gsuB1 TYR 40 HB3 -0.09 -0.05 0.04 -0.04 2.98 2.84 6gsuB1 TYR 40 HD2 -0.04 0.13 -0.14 -0.04 7.15 7.06 6gsuB1 TYR 40 HE2 -0.03 0.04 -0.06 -0.04 6.85 6.75 6gsuB1 ASP 41 H 0.05 0.04 -0.16 -0.55 8.40 7.79 6gsuB1 ASP 41 HA 0.08 0.14 0.37 -0.75 4.63 4.46 6gsuB1 ASP 41 HB2 0.05 0.08 0.09 -0.04 2.71 2.89 6gsuB1 ASP 41 HB3 0.08 -0.03 0.10 -0.04 2.70 2.81 6gsuB1 ARG 42 H 0.12 0.20 0.22 -0.55 8.46 8.45 6gsuB1 ARG 42 HA 0.29 0.26 0.93 -0.75 4.34 5.07 6gsuB1 ARG 42 HB2 0.23 0.02 0.10 -0.04 1.90 2.22 6gsuB1 ARG 42 HB3 0.57 -0.07 0.21 -0.04 1.80 2.47 6gsuB1 ARG 42 HG2 -0.04 0.00 -0.04 -0.04 1.67 1.55 6gsuB1 ARG 42 HG3 0.09 0.22 0.03 -0.04 1.67 1.96 6gsuB1 ARG 42 HD2 0.38 -0.05 0.01 -0.04 3.22 3.52 6gsuB1 ARG 42 HD3 0.06 0.05 0.01 -0.04 3.22 3.29 6gsuB1 SER 43 H 0.14 0.12 -0.06 -0.55 8.46 8.11 6gsuB1 SER 43 HA 0.09 0.03 0.43 -0.75 4.49 4.28 6gsuB1 SER 43 HB2 0.06 0.07 0.09 -0.04 3.95 4.13 6gsuB1 SER 43 HB3 0.08 -0.01 0.11 -0.04 3.93 4.07 6gsuB1 GLN 44 H 0.24 0.19 -0.29 -0.55 8.47 8.06 6gsuB1 GLN 44 HA 0.17 0.11 0.27 -0.75 4.36 4.16 6gsuB1 GLN 44 HB2 0.29 0.09 0.10 -0.04 2.15 2.58 6gsuB1 GLN 44 HB3 0.44 0.00 -0.12 -0.04 2.02 2.31 6gsuB1 GLN 44 HG2 0.20 0.04 0.04 -0.04 2.40 2.64 6gsuB1 GLN 44 HG3 0.16 -0.01 0.02 -0.04 2.39 2.51 6gsuB1 GLN 44 HE21 0.10 0.04 0.02 -0.04 6.97 7.09 6gsuB1 GLN 44 HE22 0.10 -0.00 0.00 -0.04 7.69 7.75 6gsuB1 TRP 45 H 0.29 0.18 -0.29 -0.55 7.97 7.60 6gsuB1 TRP 45 HA -0.58 0.17 0.61 -0.75 4.62 4.06 6gsuB1 TRP 45 HB2 -1.26 -0.01 -0.05 -0.04 3.23 1.87 6gsuB1 TRP 45 HB3 -0.22 0.09 0.08 -0.04 3.23 3.14 6gsuB1 TRP 45 HD1 0.05 0.02 -0.07 -0.04 7.22 7.18 6gsuB1 TRP 45 HE1 -0.09 0.03 -0.12 -0.04 10.20 9.97 6gsuB1 TRP 45 HE3 -0.96 0.03 -0.06 -0.04 7.59 6.56 6gsuB1 TRP 45 HZ2 -0.17 0.00 -0.30 -0.04 7.44 6.93 6gsuB1 TRP 45 HZ3 -0.07 0.05 -0.12 -0.04 7.13 6.95 6gsuB1 TRP 45 HH2 -0.13 0.02 -0.05 -0.04 7.19 6.98 6gsuB1 LEU 46 H 0.05 0.51 0.12 -0.55 8.37 8.49 6gsuB1 LEU 46 HA -0.54 0.03 0.47 -0.75 4.35 3.56 6gsuB1 LEU 46 HB2 0.01 -0.07 -0.00 -0.04 1.64 1.53 6gsuB1 LEU 46 HB3 -0.06 0.04 0.00 -0.04 1.64 1.58 6gsuB1 LEU 46 HG 0.15 0.10 -0.04 -0.04 1.64 1.81 6gsuB1 LEU 46 HD13 0.08 -0.01 -0.05 -0.04 0.93 0.90 6gsuB1 LEU 46 HD23 -0.12 0.00 -0.03 -0.04 0.89 0.70 6gsuB1 ASN 47 H -0.04 0.56 -0.25 -0.55 8.53 8.26 6gsuB1 ASN 47 HA -0.05 0.05 0.43 -0.75 4.76 4.44 6gsuB1 ASN 47 HB2 0.03 0.11 -0.03 -0.04 2.88 2.94 6gsuB1 ASN 47 HB3 0.00 -0.01 0.03 -0.04 2.79 2.77 6gsuB1 ASN 47 HD21 0.04 -0.08 -0.03 -0.04 7.03 6.92 6gsuB1 ASN 47 HD22 0.04 0.02 -0.04 -0.04 7.74 7.72 6gsuB1 GLU 48 H -0.24 0.44 -0.49 -0.55 8.60 7.76 6gsuB1 GLU 48 HA -0.10 0.25 0.74 -0.75 4.29 4.43 6gsuB1 GLU 48 HB2 -0.01 -0.04 0.10 -0.04 2.09 2.09 6gsuB1 GLU 48 HB3 0.02 0.05 -0.06 -0.04 1.99 1.96 6gsuB1 GLU 48 HG2 0.13 0.12 0.00 -0.04 2.34 2.56 6gsuB1 GLU 48 HG3 0.10 -0.01 -0.13 -0.04 2.34 2.25 6gsuB1 LYS 49 H -0.67 0.30 -0.02 -0.55 8.42 7.48 6gsuB1 LYS 49 HA -1.55 0.03 0.23 -0.75 4.32 2.27 6gsuB1 LYS 49 HB2 -2.07 0.02 -0.01 -0.04 1.87 -0.23 6gsuB1 LYS 49 HB3 -0.94 0.06 0.10 -0.04 1.79 0.97 6gsuB1 LYS 49 HG2 -1.62 0.02 -0.29 -0.04 1.46 -0.47 6gsuB1 LYS 49 HG3 -1.05 -0.06 -0.12 -0.04 1.46 0.19 6gsuB1 LYS 49 HD2 -0.60 -0.05 -0.09 -0.04 1.69 0.91 6gsuB1 LYS 49 HD3 -0.59 0.02 -0.07 -0.04 1.68 1.00 6gsuB1 LYS 49 HE2 -0.31 0.03 -0.08 -0.04 2.99 2.58 6gsuB1 LYS 49 HE3 0.02 0.02 -0.21 -0.04 2.99 2.79 6gsuB1 PHE 50 H -0.20 0.17 -0.26 -0.55 8.34 7.50 6gsuB1 PHE 50 HA -0.14 0.18 0.80 -0.75 4.62 4.70 6gsuB1 PHE 50 HB2 -0.13 0.02 0.02 -0.04 3.15 3.02 6gsuB1 PHE 50 HB3 -0.10 0.02 0.16 -0.04 3.06 3.10 6gsuB1 PHE 50 HD2 -0.12 0.04 0.01 -0.04 7.28 7.16 6gsuB1 PHE 50 HE2 -0.08 0.01 -0.02 -0.04 7.38 7.25 6gsuB1 PHE 50 HZ -0.04 0.00 -0.03 -0.04 7.32 7.21 6gsuB1 LYS 51 H -0.14 0.59 -0.43 -0.55 8.42 7.88 6gsuB1 LYS 51 HA -0.01 0.19 0.86 -0.75 4.32 4.60 6gsuB1 LYS 51 HB2 -0.05 0.10 0.04 -0.04 1.87 1.92 6gsuB1 LYS 51 HB3 -0.02 -0.01 0.16 -0.04 1.79 1.88 6gsuB1 LYS 51 HG2 -0.03 -0.22 -0.30 -0.04 1.46 0.88 6gsuB1 LYS 51 HG3 -0.03 0.14 0.01 -0.04 1.46 1.54 6gsuB1 LYS 51 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 6gsuB1 LYS 51 HD3 0.00 0.05 -0.15 -0.04 1.68 1.53 6gsuB1 LYS 51 HE2 -0.00 0.01 -0.08 -0.04 2.99 2.87 6gsuB1 LYS 51 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 6gsuB1 LEU 52 H -0.11 0.14 -0.14 -0.55 8.37 7.72 6gsuB1 LEU 52 HA -0.07 0.23 0.82 -0.75 4.35 4.57 6gsuB1 LEU 52 HB2 -0.18 -0.02 0.00 -0.04 1.64 1.40 6gsuB1 LEU 52 HB3 -0.24 -0.00 0.04 -0.04 1.64 1.40 6gsuB1 LEU 52 HG -0.10 0.21 -0.14 -0.04 1.64 1.57 6gsuB1 LEU 52 HD13 -0.19 -0.02 -0.09 -0.04 0.93 0.59 6gsuB1 LEU 52 HD23 -0.02 0.02 -0.08 -0.04 0.89 0.78 6gsuB1 GLY 53 H -0.05 0.10 -0.20 -0.55 8.43 7.73 6gsuB1 GLY 53 HA2 -0.03 0.05 0.16 -0.51 4.01 3.68 6gsuB1 GLY 53 HA3 -0.04 0.13 0.41 -0.51 4.01 4.00 6gsuB1 LEU 54 H -0.07 0.02 -0.18 -0.55 8.37 7.59 6gsuB1 LEU 54 HA -0.03 0.13 0.40 -0.75 4.35 4.10 6gsuB1 LEU 54 HB2 -0.02 0.00 -0.11 -0.04 1.64 1.47 6gsuB1 LEU 54 HB3 0.03 -0.04 -0.25 -0.04 1.64 1.33 6gsuB1 LEU 54 HG -0.15 -0.05 -0.19 -0.04 1.64 1.20 6gsuB1 LEU 54 HD13 -0.06 0.01 -0.01 -0.04 0.93 0.83 6gsuB1 LEU 54 HD23 -0.11 0.03 -0.21 -0.04 0.89 0.56 6gsuB1 ASP 55 H 0.01 0.16 0.08 -0.55 8.40 8.10 6gsuB1 ASP 55 HA -0.15 0.10 0.28 -0.75 4.63 4.11 6gsuB1 ASP 55 HB2 0.10 -0.05 0.10 -0.04 2.71 2.82 6gsuB1 ASP 55 HB3 -0.29 0.00 -0.01 -0.04 2.70 2.37 6gsuB1 PHE 56 H 0.18 0.03 -0.32 -0.55 8.34 7.69 6gsuB1 PHE 56 HA 0.06 0.21 0.66 -0.75 4.62 4.79 6gsuB1 PHE 56 HB2 0.04 -0.10 0.09 -0.04 3.15 3.14 6gsuB1 PHE 56 HB3 0.05 0.03 0.03 -0.04 3.06 3.13 6gsuB1 PHE 56 HD2 0.03 -0.03 -0.05 -0.04 7.28 7.19 6gsuB1 PHE 56 HE2 0.02 -0.01 -0.03 -0.04 7.38 7.32 6gsuB1 PHE 56 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.26 6gsuB1 PRO 57 HA 0.10 -0.04 0.35 -0.51 4.44 4.33 6gsuB1 PRO 57 HB2 -0.41 -0.06 -0.01 -0.04 2.28 1.76 6gsuB1 PRO 57 HB3 -0.28 0.23 0.11 -0.04 2.02 2.04 6gsuB1 PRO 57 HG2 -0.20 -0.01 0.00 -0.04 2.03 1.78 6gsuB1 PRO 57 HG3 -0.08 0.09 0.03 -0.04 2.03 2.02 6gsuB1 PRO 57 HD2 0.13 0.07 0.06 -0.04 3.68 3.91 6gsuB1 PRO 57 HD3 0.03 0.34 -0.41 -0.04 3.65 3.58 6gsuB1 ASN 58 H 0.31 0.27 0.20 -0.55 8.53 8.76 6gsuB1 ASN 58 HA 0.29 0.06 0.48 -0.75 4.76 4.84 6gsuB1 ASN 58 HB2 0.15 0.19 -0.52 -0.04 2.88 2.65 6gsuB1 ASN 58 HB3 0.09 -0.08 -0.17 -0.04 2.79 2.60 6gsuB1 ASN 58 HD21 0.08 -0.03 0.03 -0.04 7.03 7.06 6gsuB1 ASN 58 HD22 0.08 0.00 -0.05 -0.04 7.74 7.74 6gsuB1 LEU 59 H -0.05 0.23 0.16 -0.55 8.37 8.16 6gsuB1 LEU 59 HA -0.25 0.15 0.73 -0.75 4.35 4.23 6gsuB1 LEU 59 HB2 -0.55 -0.01 0.09 -0.04 1.64 1.13 6gsuB1 LEU 59 HB3 -0.54 -0.03 0.02 -0.04 1.64 1.04 6gsuB1 LEU 59 HG -2.16 -0.03 -0.41 -0.04 1.64 -1.01 6gsuB1 LEU 59 HD13 -2.42 -0.02 -0.12 -0.04 0.93 -1.68 6gsuB1 LEU 59 HD23 -1.08 0.03 -0.20 -0.04 0.89 -0.40 6gsuB1 PRO 60 HA -0.10 0.31 0.63 -0.51 4.44 4.77 6gsuB1 PRO 60 HB2 -0.11 0.08 -0.06 -0.04 2.28 2.14 6gsuB1 PRO 60 HB3 -0.19 0.04 0.15 -0.04 2.02 1.98 6gsuB1 PRO 60 HG2 -0.07 -0.08 0.00 -0.04 2.03 1.84 6gsuB1 PRO 60 HG3 -0.21 0.06 0.05 -0.04 2.03 1.88 6gsuB1 PRO 60 HD2 0.01 -0.03 0.33 -0.04 3.68 3.96 6gsuB1 PRO 60 HD3 -0.03 0.07 0.29 -0.04 3.65 3.94 6gsuB1 TYR 61 H -0.39 0.42 0.43 -0.55 8.29 8.20 6gsuB1 TYR 61 HA -0.02 0.26 0.93 -0.75 4.56 4.98 6gsuB1 TYR 61 HB2 0.02 0.06 0.05 -0.04 3.06 3.15 6gsuB1 TYR 61 HB3 0.01 0.10 0.05 -0.04 2.98 3.10 6gsuB1 TYR 61 HD2 -0.04 0.12 -0.25 -0.04 7.15 6.93 6gsuB1 TYR 61 HE2 0.14 0.00 -0.13 -0.04 6.85 6.82 6gsuB1 LEU 62 H 0.15 0.65 0.35 -0.55 8.37 8.97 6gsuB1 LEU 62 HA 0.07 0.35 1.00 -0.75 4.35 5.02 6gsuB1 LEU 62 HB2 -0.01 -0.05 -0.15 -0.04 1.64 1.39 6gsuB1 LEU 62 HB3 -0.03 -0.08 0.08 -0.04 1.64 1.57 6gsuB1 LEU 62 HG 0.03 0.06 -0.26 -0.04 1.64 1.43 6gsuB1 LEU 62 HD13 0.01 0.04 -0.10 -0.04 0.93 0.83 6gsuB1 LEU 62 HD23 0.06 -0.02 -0.12 -0.04 0.89 0.76 6gsuB1 ILE 63 H 0.14 0.67 0.41 -0.55 8.25 8.91 6gsuB1 ILE 63 HA 0.03 0.24 0.95 -0.75 4.18 4.65 6gsuB1 ILE 63 HB 0.10 -0.08 0.22 -0.04 1.89 2.09 6gsuB1 ILE 63 HG12 0.03 0.04 -0.00 -0.04 1.49 1.52 6gsuB1 ILE 63 HG13 0.28 -0.07 -0.10 -0.04 1.21 1.28 6gsuB1 ILE 63 HG23 0.03 0.01 -0.07 -0.04 0.93 0.85 6gsuB1 ILE 63 HD13 0.02 0.01 -0.02 -0.04 0.88 0.84 6gsuB1 ASP 64 H -0.02 0.88 0.01 -0.55 8.40 8.73 6gsuB1 ASP 64 HA 0.06 0.13 0.85 -0.75 4.63 4.92 6gsuB1 ASP 64 HB2 0.10 -0.01 -0.15 -0.04 2.71 2.60 6gsuB1 ASP 64 HB3 0.03 -0.03 0.09 -0.04 2.70 2.75 6gsuB1 GLY 65 H 0.04 0.23 -0.03 -0.55 8.43 8.12 6gsuB1 GLY 65 HA2 0.03 0.09 0.33 -0.51 4.01 3.95 6gsuB1 GLY 65 HA3 0.03 0.00 0.48 -0.51 4.01 4.01 6gsuB1 SER 66 H 0.02 0.12 0.26 -0.55 8.46 8.31 6gsuB1 SER 66 HA 0.00 0.10 0.32 -0.75 4.49 4.16 6gsuB1 SER 66 HB2 0.00 0.01 0.10 -0.04 3.95 4.02 6gsuB1 SER 66 HB3 0.01 -0.03 0.10 -0.04 3.93 3.97 6gsuB1 ARG 67 H -0.01 0.39 -0.17 -0.55 8.46 8.12 6gsuB1 ARG 67 HA -0.05 0.10 0.55 -0.75 4.34 4.18 6gsuB1 ARG 67 HB2 -0.07 0.20 0.13 -0.04 1.90 2.12 6gsuB1 ARG 67 HB3 -0.28 -0.04 -0.26 -0.04 1.80 1.18 6gsuB1 ARG 67 HG2 -0.25 -0.02 -0.04 -0.04 1.67 1.31 6gsuB1 ARG 67 HG3 -0.06 0.01 -0.01 -0.04 1.67 1.57 6gsuB1 ARG 67 HD2 0.04 -0.04 0.04 -0.04 3.22 3.22 6gsuB1 ARG 67 HD3 0.19 0.01 0.01 -0.04 3.22 3.40 6gsuB1 LYS 68 H -0.07 0.24 0.15 -0.55 8.42 8.19 6gsuB1 LYS 68 HA -0.04 0.24 1.04 -0.75 4.32 4.81 6gsuB1 LYS 68 HB2 -0.03 -0.06 0.14 -0.04 1.87 1.89 6gsuB1 LYS 68 HB3 -0.03 -0.02 -0.00 -0.04 1.79 1.69 6gsuB1 LYS 68 HG2 -0.03 0.05 -0.28 -0.04 1.46 1.17 6gsuB1 LYS 68 HG3 -0.03 0.04 -0.13 -0.04 1.46 1.30 6gsuB1 LYS 68 HD2 -0.04 0.17 -0.14 -0.04 1.69 1.64 6gsuB1 LYS 68 HD3 -0.07 -0.06 -0.14 -0.04 1.68 1.38 6gsuB1 LYS 68 HE2 -0.03 -0.06 -0.02 -0.04 2.99 2.84 6gsuB1 LYS 68 HE3 -0.02 -0.02 -0.06 -0.04 2.99 2.84 6gsuB1 ILE 69 H -0.03 0.75 0.36 -0.55 8.25 8.78 6gsuB1 ILE 69 HA -0.02 0.15 1.03 -0.75 4.18 4.59 6gsuB1 ILE 69 HB -0.09 -0.06 -0.02 -0.04 1.89 1.68 6gsuB1 ILE 69 HG12 -0.21 0.08 -0.30 -0.04 1.49 1.03 6gsuB1 ILE 69 HG13 -0.29 -0.02 -0.32 -0.04 1.21 0.54 6gsuB1 ILE 69 HG23 -0.04 0.04 -0.17 -0.04 0.93 0.71 6gsuB1 ILE 69 HD13 -0.71 0.00 -0.10 -0.04 0.88 0.03 6gsuB1 THR 70 H 0.04 0.21 0.20 -0.55 8.28 8.18 6gsuB1 THR 70 HA 0.08 0.29 0.75 -0.75 4.39 4.75 6gsuB1 THR 70 HB 0.11 -0.00 0.02 -0.04 4.32 4.40 6gsuB1 THR 70 HG23 0.14 0.00 -0.15 -0.04 1.22 1.17 6gsuB1 GLN 71 H 0.04 0.22 -0.01 -0.55 8.47 8.17 6gsuB1 GLN 71 HA 0.01 0.05 0.40 -0.75 4.36 4.07 6gsuB1 GLN 71 HB2 -0.02 0.15 0.43 -0.04 2.15 2.67 6gsuB1 GLN 71 HB3 -0.02 -0.12 0.17 -0.04 2.02 2.02 6gsuB1 GLN 71 HG2 -0.02 0.01 -0.21 -0.04 2.40 2.13 6gsuB1 GLN 71 HG3 -0.08 0.04 -0.00 -0.04 2.39 2.31 6gsuB1 GLN 71 HE21 -0.02 0.02 0.01 -0.04 6.97 6.94 6gsuB1 GLN 71 HE22 -0.06 0.06 -0.02 -0.04 7.69 7.62 6gsuB1 SER 72 H 0.00 0.22 0.13 -0.55 8.46 8.27 6gsuB1 SER 72 HA -0.03 0.11 0.46 -0.75 4.49 4.28 6gsuB1 SER 72 HB2 -0.04 0.10 0.08 -0.04 3.95 4.06 6gsuB1 SER 72 HB3 -0.04 0.08 0.18 -0.04 3.93 4.11 6gsuB1 ASN 73 H 0.00 0.12 -0.18 -0.55 8.53 7.92 6gsuB1 ASN 73 HA 0.03 0.10 0.42 -0.75 4.76 4.55 6gsuB1 ASN 73 HB2 0.01 0.00 0.03 -0.04 2.88 2.88 6gsuB1 ASN 73 HB3 0.03 0.04 -0.07 -0.04 2.79 2.74 6gsuB1 ASN 73 HD21 0.03 0.07 0.01 -0.04 7.03 7.10 6gsuB1 ASN 73 HD22 0.02 0.01 0.00 -0.04 7.74 7.73 6gsuB1 ALA 74 H -0.01 0.11 -0.27 -0.55 8.40 7.68 6gsuB1 ALA 74 HA -0.02 0.03 0.50 -0.75 4.34 4.09 6gsuB1 ALA 74 HB3 -0.01 0.10 0.13 -0.04 1.41 1.58 6gsuB1 ILE 75 H -0.01 0.51 -0.26 -0.55 8.25 7.94 6gsuB1 ILE 75 HA 0.02 0.04 0.36 -0.75 4.18 3.84 6gsuB1 ILE 75 HB -0.03 0.10 0.03 -0.04 1.89 1.95 6gsuB1 ILE 75 HG12 -0.02 -0.01 -0.21 -0.04 1.49 1.21 6gsuB1 ILE 75 HG13 -0.01 0.12 -0.35 -0.04 1.21 0.93 6gsuB1 ILE 75 HG23 -0.02 -0.01 -0.23 -0.04 0.93 0.62 6gsuB1 ILE 75 HD13 -0.02 0.00 -0.38 -0.04 0.88 0.44 6gsuB1 MET 76 H -0.03 0.56 -0.16 -0.55 8.47 8.29 6gsuB1 MET 76 HA -0.07 0.05 0.43 -0.75 4.52 4.18 6gsuB1 MET 76 HB2 -0.02 0.08 0.13 -0.04 2.15 2.30 6gsuB1 MET 76 HB3 0.06 -0.07 -0.02 -0.04 2.03 1.95 6gsuB1 MET 76 HG2 -0.00 0.22 0.04 -0.04 2.63 2.84 6gsuB1 MET 76 HG3 0.08 -0.05 -0.06 -0.04 2.56 2.49 6gsuB1 MET 76 HE3 0.12 -0.01 -0.05 -0.04 2.10 2.11 6gsuB1 ARG 77 H -0.17 0.65 -0.18 -0.55 8.46 8.20 6gsuB1 ARG 77 HA -0.63 -0.06 0.37 -0.75 4.34 3.27 6gsuB1 ARG 77 HB2 -0.12 0.10 0.13 -0.04 1.90 1.97 6gsuB1 ARG 77 HB3 -0.16 -0.03 -0.03 -0.04 1.80 1.54 6gsuB1 ARG 77 HG2 -0.55 -0.09 -0.01 -0.04 1.67 0.97 6gsuB1 ARG 77 HG3 -0.19 0.17 0.05 -0.04 1.67 1.65 6gsuB1 ARG 77 HD2 -0.04 0.01 -0.04 -0.04 3.22 3.11 6gsuB1 ARG 77 HD3 -0.05 -0.01 -0.02 -0.04 3.22 3.09 6gsuB1 TYR 78 H 0.03 0.57 -0.24 -0.55 8.29 8.10 6gsuB1 TYR 78 HA -0.10 0.00 0.50 -0.75 4.56 4.21 6gsuB1 TYR 78 HB2 -0.06 -0.00 0.09 -0.04 3.06 3.05 6gsuB1 TYR 78 HB3 -0.06 0.12 0.15 -0.04 2.98 3.14 6gsuB1 TYR 78 HD2 -0.04 0.02 -0.09 -0.04 7.15 7.00 6gsuB1 TYR 78 HE2 -0.02 0.00 -0.07 -0.04 6.85 6.72 6gsuB1 LEU 79 H 0.00 0.58 -0.17 -0.55 8.37 8.24 6gsuB1 LEU 79 HA -0.16 0.05 0.45 -0.75 4.35 3.93 6gsuB1 LEU 79 HB2 -0.08 0.06 0.10 -0.04 1.64 1.68 6gsuB1 LEU 79 HB3 -0.05 -0.00 -0.07 -0.04 1.64 1.48 6gsuB1 LEU 79 HG 0.13 0.13 0.01 -0.04 1.64 1.86 6gsuB1 LEU 79 HD13 -0.08 -0.02 -0.12 -0.04 0.93 0.67 6gsuB1 LEU 79 HD23 0.07 -0.00 -0.08 -0.04 0.89 0.83 6gsuB1 ALA 80 H -0.19 0.56 -0.17 -0.55 8.40 8.05 6gsuB1 ALA 80 HA -0.04 0.00 0.35 -0.75 4.34 3.90 6gsuB1 ALA 80 HB3 -0.17 0.02 -0.03 -0.04 1.41 1.18 6gsuB1 ARG 81 H -0.21 0.70 -0.13 -0.55 8.46 8.27 6gsuB1 ARG 81 HA -0.23 -0.02 0.54 -0.75 4.34 3.88 6gsuB1 ARG 81 HB2 -0.21 0.12 0.13 -0.04 1.90 1.90 6gsuB1 ARG 81 HB3 -0.19 -0.02 0.02 -0.04 1.80 1.57 6gsuB1 ARG 81 HG2 -0.11 -0.08 0.02 -0.04 1.67 1.46 6gsuB1 ARG 81 HG3 -0.13 0.16 0.07 -0.04 1.67 1.72 6gsuB1 ARG 81 HD2 -0.07 -0.01 -0.00 -0.04 3.22 3.10 6gsuB1 ARG 81 HD3 -0.05 -0.06 -0.02 -0.04 3.22 3.05 6gsuB1 LYS 82 H -0.38 0.50 -0.18 -0.55 8.42 7.81 6gsuB1 LYS 82 HA -0.36 -0.01 0.34 -0.75 4.32 3.53 6gsuB1 LYS 82 HB2 -0.67 0.04 0.11 -0.04 1.87 1.30 6gsuB1 LYS 82 HB3 -0.43 0.12 0.09 -0.04 1.79 1.52 6gsuB1 LYS 82 HG2 -0.76 0.03 -0.13 -0.04 1.46 0.56 6gsuB1 LYS 82 HG3 -0.35 -0.05 0.04 -0.04 1.46 1.06 6gsuB1 LYS 82 HD2 -0.32 -0.03 -0.04 -0.04 1.69 1.26 6gsuB1 LYS 82 HD3 -0.07 0.01 -0.05 -0.04 1.68 1.52 6gsuB1 LYS 82 HE2 -0.12 0.02 -0.02 -0.04 2.99 2.83 6gsuB1 LYS 82 HE3 -0.04 -0.03 -0.02 -0.04 2.99 2.86 6gsuB1 HIS 83 H -0.14 0.34 -0.36 -0.55 8.41 7.71 6gsuB1 HIS 83 HA 0.04 0.21 0.86 -0.75 4.63 4.98 6gsuB1 HIS 83 HB2 -0.05 -0.02 -0.01 -0.04 3.26 3.15 6gsuB1 HIS 83 HB3 0.00 -0.02 0.12 -0.04 3.20 3.27 6gsuB1 HIS 83 HD2 -0.12 0.06 -0.02 -0.04 6.97 6.84 6gsuB1 HIS 83 HE1 -0.04 0.02 -0.05 -0.04 7.75 7.64 6gsuB1 HIS 84 H -0.28 0.31 -0.33 -0.55 8.41 7.56 6gsuB1 HIS 84 HA -0.00 -0.02 0.34 -0.75 4.63 4.20 6gsuB1 HIS 84 HB2 0.01 0.15 -0.25 -0.04 3.26 3.13 6gsuB1 HIS 84 HB3 0.01 -0.08 0.19 -0.04 3.20 3.28 6gsuB1 HIS 84 HD2 -0.01 -0.07 0.02 -0.04 6.97 6.87 6gsuB1 HIS 84 HE1 -0.06 0.01 0.01 -0.04 7.75 7.65 6gsuB1 LEU 85 H 0.02 0.58 0.01 -0.55 8.37 8.43 6gsuB1 LEU 85 HA 0.09 0.28 0.78 -0.75 4.35 4.74 6gsuB1 LEU 85 HB2 0.06 -0.06 0.05 -0.04 1.64 1.65 6gsuB1 LEU 85 HB3 0.09 -0.24 0.08 -0.04 1.64 1.52 6gsuB1 LEU 85 HG 0.13 0.27 -0.45 -0.04 1.64 1.54 6gsuB1 LEU 85 HD13 0.06 -0.02 -0.15 -0.04 0.93 0.78 6gsuB1 LEU 85 HD23 0.14 0.02 -0.09 -0.04 0.89 0.92 6gsuB1 CYS 86 H 0.07 0.23 -0.26 -0.55 8.50 7.99 6gsuB1 CYS 86 HA 0.23 0.01 0.82 -0.75 4.58 4.89 6gsuB1 CYS 86 HB2 0.04 0.08 -0.11 -0.04 2.97 2.94 6gsuB1 CYS 86 HB3 0.08 0.01 0.03 -0.04 2.97 3.05 6gsuB1 GLY 87 H 0.12 0.07 0.06 -0.55 8.43 8.13 6gsuB1 GLY 87 HA2 0.07 0.05 0.35 -0.51 4.01 3.97 6gsuB1 GLY 87 HA3 0.07 -0.02 0.07 -0.51 4.01 3.62 6gsuB1 GLU 88 H 0.05 0.03 0.15 -0.55 8.60 8.29 6gsuB1 GLU 88 HA 0.05 0.28 0.83 -0.75 4.29 4.69 6gsuB1 GLU 88 HB2 0.04 -0.07 0.03 -0.04 2.09 2.05 6gsuB1 GLU 88 HB3 0.04 0.04 0.09 -0.04 1.99 2.11 6gsuB1 GLU 88 HG2 0.06 0.10 -0.14 -0.04 2.34 2.32 6gsuB1 GLU 88 HG3 0.06 -0.02 -0.03 -0.04 2.34 2.30 6gsuB1 THR 89 H 0.04 -0.05 0.11 -0.55 8.28 7.83 6gsuB1 THR 89 HA 0.03 0.33 0.85 -0.75 4.39 4.84 6gsuB1 THR 89 HB 0.02 0.04 0.16 -0.04 4.32 4.49 6gsuB1 THR 89 HG23 0.03 0.05 -0.08 -0.04 1.22 1.17 6gsuB1 GLU 90 H 0.02 0.25 0.15 -0.55 8.60 8.48 6gsuB1 GLU 90 HA 0.03 0.14 0.44 -0.75 4.29 4.15 6gsuB1 GLU 90 HB2 0.02 0.08 0.14 -0.04 2.09 2.29 6gsuB1 GLU 90 HB3 0.02 0.00 0.12 -0.04 1.99 2.09 6gsuB1 GLU 90 HG2 0.02 0.07 0.00 -0.04 2.34 2.39 6gsuB1 GLU 90 HG3 0.03 -0.01 -0.12 -0.04 2.34 2.19 6gsuB1 GLU 91 H 0.02 0.12 -0.04 -0.55 8.60 8.16 6gsuB1 GLU 91 HA 0.03 0.12 0.45 -0.75 4.29 4.13 6gsuB1 GLU 91 HB2 0.02 0.05 0.12 -0.04 2.09 2.23 6gsuB1 GLU 91 HB3 0.02 -0.06 0.10 -0.04 1.99 2.00 6gsuB1 GLU 91 HG2 0.01 0.08 -0.23 -0.04 2.34 2.15 6gsuB1 GLU 91 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 6gsuB1 GLU 92 H 0.04 0.01 -0.33 -0.55 8.60 7.77 6gsuB1 GLU 92 HA 0.05 0.33 0.49 -0.75 4.29 4.40 6gsuB1 GLU 92 HB2 0.05 -0.12 0.16 -0.04 2.09 2.13 6gsuB1 GLU 92 HB3 0.06 -0.02 0.07 -0.04 1.99 2.06 6gsuB1 GLU 92 HG2 0.04 0.30 -0.04 -0.04 2.34 2.61 6gsuB1 GLU 92 HG3 0.03 -0.05 0.06 -0.04 2.34 2.34 6gsuB1 ARG 93 H 0.05 0.46 -0.13 -0.55 8.46 8.29 6gsuB1 ARG 93 HA 0.08 -0.04 0.41 -0.75 4.34 4.04 6gsuB1 ARG 93 HB2 0.05 0.08 0.15 -0.04 1.90 2.13 6gsuB1 ARG 93 HB3 0.06 -0.00 0.02 -0.04 1.80 1.83 6gsuB1 ARG 93 HG2 0.07 -0.10 -0.01 -0.04 1.67 1.59 6gsuB1 ARG 93 HG3 0.05 0.12 -0.14 -0.04 1.67 1.65 6gsuB1 ARG 93 HD2 0.04 -0.02 -0.05 -0.04 3.22 3.16 6gsuB1 ARG 93 HD3 0.04 0.11 -0.12 -0.04 3.22 3.21 6gsuB1 ILE 94 H 0.06 0.55 -0.11 -0.55 8.25 8.19 6gsuB1 ILE 94 HA 0.05 0.02 0.39 -0.75 4.18 3.89 6gsuB1 ILE 94 HB 0.06 0.11 0.15 -0.04 1.89 2.17 6gsuB1 ILE 94 HG12 0.04 -0.02 0.03 -0.04 1.49 1.49 6gsuB1 ILE 94 HG13 0.04 0.05 0.09 -0.04 1.21 1.34 6gsuB1 ILE 94 HG23 0.06 -0.00 -0.11 -0.04 0.93 0.84 6gsuB1 ILE 94 HD13 0.03 -0.02 -0.05 -0.04 0.88 0.80 6gsuB1 ARG 95 H 0.10 0.55 -0.03 -0.55 8.46 8.53 6gsuB1 ARG 95 HA 0.36 0.04 0.48 -0.75 4.34 4.46 6gsuB1 ARG 95 HB2 0.11 0.02 0.23 -0.04 1.90 2.22 6gsuB1 ARG 95 HB3 0.22 0.11 0.07 -0.04 1.80 2.16 6gsuB1 ARG 95 HG2 0.14 -0.05 0.10 -0.04 1.67 1.82 6gsuB1 ARG 95 HG3 0.07 0.18 0.20 -0.04 1.67 2.08 6gsuB1 ARG 95 HD2 -0.12 -0.08 0.02 -0.04 3.22 3.00 6gsuB1 ARG 95 HD3 -0.03 0.09 0.05 -0.04 3.22 3.29 6gsuB1 ALA 96 H 0.09 0.51 -0.25 -0.55 8.40 8.20 6gsuB1 ALA 96 HA 0.02 -0.03 0.39 -0.75 4.34 3.97 6gsuB1 ALA 96 HB3 -0.01 -0.00 0.09 -0.04 1.41 1.44 6gsuB1 ASP 97 H 0.07 0.63 -0.05 -0.55 8.40 8.51 6gsuB1 ASP 97 HA 0.07 -0.02 0.50 -0.75 4.63 4.43 6gsuB1 ASP 97 HB2 0.05 0.10 0.19 -0.04 2.71 3.01 6gsuB1 ASP 97 HB3 0.04 -0.04 0.04 -0.04 2.70 2.70 6gsuB1 ILE 98 H 0.03 0.67 -0.11 -0.55 8.25 8.30 6gsuB1 ILE 98 HA -0.05 0.01 0.40 -0.75 4.18 3.78 6gsuB1 ILE 98 HB -0.03 0.14 0.17 -0.04 1.89 2.13 6gsuB1 ILE 98 HG12 -0.05 -0.04 0.02 -0.04 1.49 1.38 6gsuB1 ILE 98 HG13 0.01 0.03 0.05 -0.04 1.21 1.25 6gsuB1 ILE 98 HG23 -0.28 -0.01 -0.11 -0.04 0.93 0.50 6gsuB1 ILE 98 HD13 0.03 -0.01 -0.05 -0.04 0.88 0.80 6gsuB1 VAL 99 H -0.00 0.64 -0.06 -0.55 8.24 8.26 6gsuB1 VAL 99 HA -0.14 0.01 0.42 -0.75 4.13 3.66 6gsuB1 VAL 99 HB -0.01 -0.01 0.13 -0.04 2.12 2.18 6gsuB1 VAL 99 HG13 -0.18 -0.03 -0.08 -0.04 0.97 0.64 6gsuB1 VAL 99 HG23 0.19 0.10 0.04 -0.04 0.95 1.23 6gsuB1 GLU 100 H -0.01 0.68 -0.15 -0.55 8.60 8.57 6gsuB1 GLU 100 HA 0.01 -0.05 0.32 -0.75 4.29 3.82 6gsuB1 GLU 100 HB2 0.09 -0.02 0.09 -0.04 2.09 2.22 6gsuB1 GLU 100 HB3 0.07 0.14 0.14 -0.04 1.99 2.30 6gsuB1 GLU 100 HG2 0.07 -0.01 -0.32 -0.04 2.34 2.04 6gsuB1 GLU 100 HG3 0.17 -0.07 -0.01 -0.04 2.34 2.39 6gsuB1 ASN 101 H -0.00 0.50 -0.13 -0.55 8.53 8.35 6gsuB1 ASN 101 HA 0.01 -0.01 0.69 -0.75 4.76 4.69 6gsuB1 ASN 101 HB2 -0.02 0.14 0.16 -0.04 2.88 3.12 6gsuB1 ASN 101 HB3 -0.02 -0.04 0.03 -0.04 2.79 2.72 6gsuB1 ASN 101 HD21 0.03 -0.09 0.03 -0.04 7.03 6.95 6gsuB1 ASN 101 HD22 0.01 0.57 0.16 -0.04 7.74 8.44 6gsuB1 GLN 102 H -0.07 0.74 -0.02 -0.55 8.47 8.57 6gsuB1 GLN 102 HA -0.07 -0.01 0.49 -0.75 4.36 4.01 6gsuB1 GLN 102 HB2 -0.19 0.07 0.10 -0.04 2.15 2.10 6gsuB1 GLN 102 HB3 -0.15 0.06 0.16 -0.04 2.02 2.05 6gsuB1 GLN 102 HG2 -0.48 0.02 -0.05 -0.04 2.40 1.85 6gsuB1 GLN 102 HG3 -0.20 -0.04 -0.17 -0.04 2.39 1.94 6gsuB1 GLN 102 HE21 -0.14 0.00 0.01 -0.04 6.97 6.80 6gsuB1 GLN 102 HE22 -0.20 -0.01 -0.01 -0.04 7.69 7.43 6gsuB1 VAL 103 H -0.01 0.69 -0.10 -0.55 8.24 8.28 6gsuB1 VAL 103 HA 0.07 0.01 0.40 -0.75 4.13 3.86 6gsuB1 VAL 103 HB 0.00 0.14 0.12 -0.04 2.12 2.34 6gsuB1 VAL 103 HG13 0.01 -0.03 -0.12 -0.04 0.97 0.78 6gsuB1 VAL 103 HG23 -0.07 0.01 -0.09 -0.04 0.95 0.76 6gsuB1 MET 104 H 0.02 0.40 -0.25 -0.55 8.47 8.10 6gsuB1 MET 104 HA 0.05 -0.02 0.51 -0.75 4.52 4.30 6gsuB1 MET 104 HB2 0.03 -0.00 0.16 -0.04 2.15 2.30 6gsuB1 MET 104 HB3 0.02 0.14 0.20 -0.04 2.03 2.35 6gsuB1 MET 104 HG2 0.02 -0.02 0.04 -0.04 2.63 2.64 6gsuB1 MET 104 HG3 0.03 -0.00 -0.06 -0.04 2.56 2.49 6gsuB1 MET 104 HE3 0.03 -0.01 0.05 -0.04 2.10 2.13 6gsuB1 ASP 105 H 0.01 0.47 -0.16 -0.55 8.40 8.18 6gsuB1 ASP 105 HA 0.03 0.01 0.41 -0.75 4.63 4.32 6gsuB1 ASP 105 HB2 -0.01 0.16 0.21 -0.04 2.71 3.02 6gsuB1 ASP 105 HB3 0.00 -0.03 -0.02 -0.04 2.70 2.62 6gsuB1 ASN 106 H 0.05 0.63 -0.03 -0.55 8.53 8.63 6gsuB1 ASN 106 HA 0.13 -0.01 0.43 -0.75 4.76 4.56 6gsuB1 ASN 106 HB2 0.08 0.08 0.15 -0.04 2.88 3.14 6gsuB1 ASN 106 HB3 0.02 -0.03 0.05 -0.04 2.79 2.79 6gsuB1 ASN 106 HD21 -0.07 0.00 -0.01 -0.04 7.03 6.91 6gsuB1 ASN 106 HD22 0.02 -0.03 -0.02 -0.04 7.74 7.67 6gsuB1 ARG 107 H 0.10 0.51 -0.33 -0.55 8.46 8.19 6gsuB1 ARG 107 HA 0.18 0.01 0.47 -0.75 4.34 4.25 6gsuB1 ARG 107 HB2 0.10 0.10 0.11 -0.04 1.90 2.17 6gsuB1 ARG 107 HB3 0.09 0.11 0.22 -0.04 1.80 2.18 6gsuB1 ARG 107 HG2 0.14 -0.05 -0.06 -0.04 1.67 1.67 6gsuB1 ARG 107 HG3 0.12 0.00 0.04 -0.04 1.67 1.79 6gsuB1 ARG 107 HD2 0.08 -0.02 0.03 -0.04 3.22 3.27 6gsuB1 ARG 107 HD3 0.09 -0.01 0.01 -0.04 3.22 3.27 6gsuB1 MET 108 H 0.08 0.62 0.05 -0.55 8.47 8.68 6gsuB1 MET 108 HA 0.06 -0.03 0.41 -0.75 4.52 4.21 6gsuB1 MET 108 HB2 0.05 0.18 0.16 -0.04 2.15 2.50 6gsuB1 MET 108 HB3 0.04 -0.06 -0.00 -0.04 2.03 1.96 6gsuB1 MET 108 HG2 0.05 0.41 0.16 -0.04 2.63 3.20 6gsuB1 MET 108 HG3 0.03 -0.06 0.03 -0.04 2.56 2.52 6gsuB1 MET 108 HE3 0.01 -0.01 0.03 -0.04 2.10 2.09 6gsuB1 GLN 109 H 0.11 0.56 -0.21 -0.55 8.47 8.39 6gsuB1 GLN 109 HA 0.10 0.01 0.43 -0.75 4.36 4.15 6gsuB1 GLN 109 HB2 0.25 0.14 0.12 -0.04 2.15 2.61 6gsuB1 GLN 109 HB3 0.34 -0.03 -0.02 -0.04 2.02 2.27 6gsuB1 GLN 109 HG2 0.10 -0.04 0.01 -0.04 2.40 2.43 6gsuB1 GLN 109 HG3 0.09 0.11 0.04 -0.04 2.39 2.58 6gsuB1 GLN 109 HE21 -0.00 -0.02 -0.07 -0.04 6.97 6.83 6gsuB1 GLN 109 HE22 0.03 -0.02 -0.05 -0.04 7.69 7.61 6gsuB1 LEU 110 H 0.15 0.47 -0.17 -0.55 8.37 8.28 6gsuB1 LEU 110 HA -0.40 0.01 0.42 -0.75 4.35 3.63 6gsuB1 LEU 110 HB2 -0.08 0.08 0.14 -0.04 1.64 1.74 6gsuB1 LEU 110 HB3 0.09 0.08 0.15 -0.04 1.64 1.92 6gsuB1 LEU 110 HG -0.18 -0.06 -0.07 -0.04 1.64 1.29 6gsuB1 LEU 110 HD13 -1.16 -0.00 -0.00 -0.04 0.93 -0.27 6gsuB1 LEU 110 HD23 -0.15 0.01 -0.06 -0.04 0.89 0.65 6gsuB1 ILE 111 H 0.08 0.64 -0.05 -0.55 8.25 8.37 6gsuB1 ILE 111 HA -0.20 -0.03 0.41 -0.75 4.18 3.61 6gsuB1 ILE 111 HB 0.06 0.12 0.19 -0.04 1.89 2.21 6gsuB1 ILE 111 HG12 0.22 -0.07 -0.00 -0.04 1.49 1.60 6gsuB1 ILE 111 HG13 0.52 -0.03 0.02 -0.04 1.21 1.68 6gsuB1 ILE 111 HG23 -0.10 -0.02 -0.16 -0.04 0.93 0.60 6gsuB1 ILE 111 HD13 0.20 0.07 -0.15 -0.04 0.88 0.97 6gsuB1 MET 112 H -0.01 0.79 -0.11 -0.55 8.47 8.60 6gsuB1 MET 112 HA -0.01 -0.01 0.45 -0.75 4.52 4.20 6gsuB1 MET 112 HB2 0.01 0.14 0.12 -0.04 2.15 2.38 6gsuB1 MET 112 HB3 0.00 -0.07 -0.01 -0.04 2.03 1.92 6gsuB1 MET 112 HG2 0.01 0.33 0.08 -0.04 2.63 3.01 6gsuB1 MET 112 HG3 0.02 -0.07 -0.02 -0.04 2.56 2.44 6gsuB1 MET 112 HE3 0.00 -0.01 0.02 -0.04 2.10 2.07 6gsuB1 LEU 113 H -0.16 0.44 -0.30 -0.55 8.37 7.81 6gsuB1 LEU 113 HA -0.08 0.03 0.58 -0.75 4.35 4.13 6gsuB1 LEU 113 HB2 -0.54 -0.03 0.07 -0.04 1.64 1.10 6gsuB1 LEU 113 HB3 -0.62 0.17 0.20 -0.04 1.64 1.34 6gsuB1 LEU 113 HG -0.02 0.02 -0.39 -0.04 1.64 1.21 6gsuB1 LEU 113 HD13 -0.23 -0.02 -0.03 -0.04 0.93 0.60 6gsuB1 LEU 113 HD23 -1.31 -0.01 -0.03 -0.04 0.89 -0.50 6gsuB1 CYS 114 H -0.18 0.57 0.01 -0.55 8.50 8.36 6gsuB1 CYS 114 HA -0.17 0.05 0.51 -0.75 4.58 4.22 6gsuB1 CYS 114 HB2 -0.61 0.08 0.14 -0.04 2.97 2.55 6gsuB1 CYS 114 HB3 -0.47 -0.14 0.12 -0.04 2.97 2.44 6gsuB1 TYR 115 H 0.02 0.43 -0.26 -0.55 8.29 7.93 6gsuB1 TYR 115 HA -0.16 0.12 0.66 -0.75 4.56 4.42 6gsuB1 TYR 115 HB2 -0.14 0.12 0.05 -0.04 3.06 3.05 6gsuB1 TYR 115 HB3 -0.11 -0.03 0.12 -0.04 2.98 2.92 6gsuB1 TYR 115 HD2 -0.28 0.20 -0.03 -0.04 7.15 6.99 6gsuB1 TYR 115 HE2 -0.39 -0.06 -0.06 -0.04 6.85 6.30 6gsuB1 ASN 116 H 0.01 0.26 -0.58 -0.55 8.53 7.68 6gsuB1 ASN 116 HA 0.04 0.14 0.69 -0.75 4.76 4.87 6gsuB1 ASN 116 HB2 0.03 0.27 0.13 -0.04 2.88 3.27 6gsuB1 ASN 116 HB3 0.07 0.16 0.13 -0.04 2.79 3.11 6gsuB1 ASN 116 HD21 0.02 -0.03 -0.04 -0.04 7.03 6.94 6gsuB1 ASN 116 HD22 0.02 0.08 -0.01 -0.04 7.74 7.78 6gsuB1 PRO 117 HA 0.03 0.13 0.40 -0.51 4.44 4.49 6gsuB1 PRO 117 HB2 0.03 -0.01 0.06 -0.04 2.28 2.31 6gsuB1 PRO 117 HB3 0.02 0.04 0.13 -0.04 2.02 2.17 6gsuB1 PRO 117 HG2 0.02 0.02 0.11 -0.04 2.03 2.14 6gsuB1 PRO 117 HG3 0.02 0.11 0.10 -0.04 2.03 2.21 6gsuB1 PRO 117 HD2 0.03 0.04 0.23 -0.04 3.68 3.94 6gsuB1 PRO 117 HD3 0.03 0.38 0.39 -0.04 3.65 4.41 6gsuB1 ASP 118 H 0.05 0.12 -0.45 -0.55 8.40 7.56 6gsuB1 ASP 118 HA 0.04 0.17 0.70 -0.75 4.63 4.79 6gsuB1 ASP 118 HB2 0.02 0.04 0.06 -0.04 2.71 2.78 6gsuB1 ASP 118 HB3 0.01 -0.05 0.19 -0.04 2.70 2.81 6gsuB1 PHE 119 H 0.18 0.48 -0.42 -0.55 8.34 8.02 6gsuB1 PHE 119 HA -0.04 0.11 0.42 -0.75 4.62 4.36 6gsuB1 PHE 119 HB2 -0.04 0.29 0.18 -0.04 3.15 3.54 6gsuB1 PHE 119 HB3 -0.01 -0.09 0.17 -0.04 3.06 3.09 6gsuB1 PHE 119 HD2 -0.03 0.11 -0.03 -0.04 7.28 7.28 6gsuB1 PHE 119 HE2 0.03 -0.02 -0.05 -0.04 7.38 7.30 6gsuB1 PHE 119 HZ -0.09 -0.00 -0.02 -0.04 7.32 7.17 6gsuB1 GLU 120 H 0.15 0.20 -0.03 -0.55 8.60 8.37 6gsuB1 GLU 120 HA -0.28 0.05 0.28 -0.75 4.29 3.59 6gsuB1 GLU 120 HB2 0.03 -0.02 0.06 -0.04 2.09 2.11 6gsuB1 GLU 120 HB3 -0.02 0.03 -0.01 -0.04 1.99 1.96 6gsuB1 GLU 120 HG2 0.22 0.01 0.10 -0.04 2.34 2.63 6gsuB1 GLU 120 HG3 0.08 0.02 0.06 -0.04 2.34 2.45 6gsuB1 LYS 121 H -0.04 0.10 -0.49 -0.55 8.42 7.44 6gsuB1 LYS 121 HA -0.04 0.05 0.56 -0.75 4.32 4.14 6gsuB1 LYS 121 HB2 -0.01 -0.09 0.08 -0.04 1.87 1.82 6gsuB1 LYS 121 HB3 -0.01 0.11 0.13 -0.04 1.79 1.98 6gsuB1 LYS 121 HG2 -0.01 0.01 0.04 -0.04 1.46 1.45 6gsuB1 LYS 121 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.46 6gsuB1 LYS 121 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 6gsuB1 LYS 121 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 6gsuB1 LYS 121 HE2 0.00 0.02 0.04 -0.04 2.99 3.02 6gsuB1 LYS 121 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 6gsuB1 GLN 122 H -0.09 0.53 0.07 -0.55 8.47 8.43 6gsuB1 GLN 122 HA -0.03 0.01 0.25 -0.75 4.36 3.84 6gsuB1 GLN 122 HB2 -0.07 0.08 0.14 -0.04 2.15 2.26 6gsuB1 GLN 122 HB3 -0.02 -0.08 0.04 -0.04 2.02 1.92 6gsuB1 GLN 122 HG2 -0.01 0.14 -0.02 -0.04 2.40 2.47 6gsuB1 GLN 122 HG3 0.00 -0.02 -0.04 -0.04 2.39 2.29 6gsuB1 GLN 122 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.88 6gsuB1 GLN 122 HE22 0.00 -0.02 -0.04 -0.04 7.69 7.60 6gsuB1 LYS 123 H -0.32 0.80 0.08 -0.55 8.42 8.43 6gsuB1 LYS 123 HA -0.09 -0.08 0.34 -0.75 4.32 3.74 6gsuB1 LYS 123 HB2 -0.85 0.00 0.03 -0.04 1.87 1.01 6gsuB1 LYS 123 HB3 -0.37 0.14 0.07 -0.04 1.79 1.59 6gsuB1 LYS 123 HG2 -0.11 -0.02 -0.26 -0.04 1.46 1.03 6gsuB1 LYS 123 HG3 -0.01 -0.06 -0.01 -0.04 1.46 1.35 6gsuB1 LYS 123 HD2 -0.44 -0.01 -0.01 -0.04 1.69 1.19 6gsuB1 LYS 123 HD3 -0.28 0.02 -0.00 -0.04 1.68 1.38 6gsuB1 LYS 123 HE2 -0.20 -0.02 -0.01 -0.04 2.99 2.73 6gsuB1 LYS 123 HE3 -0.42 -0.00 -0.00 -0.04 2.99 2.52 6gsuB1 PRO 124 HA -0.00 0.02 0.42 -0.51 4.44 4.37 6gsuB1 PRO 124 HB2 -0.01 0.05 -0.00 -0.04 2.28 2.27 6gsuB1 PRO 124 HB3 -0.02 -0.01 0.07 -0.04 2.02 2.02 6gsuB1 PRO 124 HG2 -0.04 0.10 0.08 -0.04 2.03 2.12 6gsuB1 PRO 124 HG3 -0.05 -0.01 0.09 -0.04 2.03 2.01 6gsuB1 PRO 124 HD2 -0.08 0.31 -0.53 -0.04 3.68 3.33 6gsuB1 PRO 124 HD3 -0.14 0.15 0.05 -0.04 3.65 3.66 6gsuB1 GLU 125 H 0.02 0.48 -0.16 -0.55 8.60 8.39 6gsuB1 GLU 125 HA 0.02 0.05 0.52 -0.75 4.29 4.12 6gsuB1 GLU 125 HB2 0.04 0.28 0.13 -0.04 2.09 2.50 6gsuB1 GLU 125 HB3 0.04 -0.06 -0.11 -0.04 1.99 1.81 6gsuB1 GLU 125 HG2 0.01 0.08 0.06 -0.04 2.34 2.45 6gsuB1 GLU 125 HG3 0.02 -0.03 0.02 -0.04 2.34 2.31 6gsuB1 PHE 126 H 0.16 0.38 -0.12 -0.55 8.34 8.21 6gsuB1 PHE 126 HA -0.01 0.05 0.59 -0.75 4.62 4.50 6gsuB1 PHE 126 HB2 -0.04 0.00 0.01 -0.04 3.15 3.08 6gsuB1 PHE 126 HB3 -0.04 0.13 0.13 -0.04 3.06 3.24 6gsuB1 PHE 126 HD2 -0.05 0.04 -0.13 -0.04 7.28 7.10 6gsuB1 PHE 126 HE2 -0.29 -0.01 -0.13 -0.04 7.38 6.91 6gsuB1 PHE 126 HZ -0.13 -0.01 -0.10 -0.04 7.32 7.04 6gsuB1 LEU 127 H 0.19 0.72 0.07 -0.55 8.37 8.81 6gsuB1 LEU 127 HA 0.15 0.01 0.38 -0.75 4.35 4.13 6gsuB1 LEU 127 HB2 0.07 0.13 0.08 -0.04 1.64 1.88 6gsuB1 LEU 127 HB3 0.07 -0.04 0.02 -0.04 1.64 1.65 6gsuB1 LEU 127 HG 0.17 0.11 -0.02 -0.04 1.64 1.86 6gsuB1 LEU 127 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.84 6gsuB1 LEU 127 HD23 0.23 -0.01 -0.02 -0.04 0.89 1.05 6gsuB1 LYS 128 H 0.01 0.23 -0.68 -0.55 8.42 7.42 6gsuB1 LYS 128 HA 0.00 0.12 0.63 -0.75 4.32 4.31 6gsuB1 LYS 128 HB2 -0.01 -0.03 0.03 -0.04 1.87 1.81 6gsuB1 LYS 128 HB3 0.00 -0.03 0.12 -0.04 1.79 1.84 6gsuB1 LYS 128 HG2 0.01 0.25 0.19 -0.04 1.46 1.86 6gsuB1 LYS 128 HG3 -0.00 0.35 0.10 -0.04 1.46 1.87 6gsuB1 LYS 128 HD2 -0.00 -0.00 0.06 -0.04 1.69 1.70 6gsuB1 LYS 128 HD3 -0.00 -0.06 0.04 -0.04 1.68 1.61 6gsuB1 LYS 128 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 6gsuB1 LYS 128 HE3 0.00 0.10 -0.03 -0.04 2.99 3.02 6gsuB1 THR 129 H -0.13 0.49 -0.23 -0.55 8.28 7.86 6gsuB1 THR 129 HA -0.08 0.07 0.60 -0.75 4.39 4.23 6gsuB1 THR 129 HB -0.14 -0.08 0.11 -0.04 4.32 4.17 6gsuB1 THR 129 HG23 -0.09 0.05 0.10 -0.04 1.22 1.23 6gsuB1 ILE 130 H -0.10 0.29 -0.30 -0.55 8.25 7.59 6gsuB1 ILE 130 HA -0.07 -0.02 0.47 -0.75 4.18 3.80 6gsuB1 ILE 130 HB 0.06 0.25 0.12 -0.04 1.89 2.28 6gsuB1 ILE 130 HG12 0.15 -0.07 -0.01 -0.04 1.49 1.52 6gsuB1 ILE 130 HG13 -0.20 0.13 -0.00 -0.04 1.21 1.10 6gsuB1 ILE 130 HG23 0.16 -0.01 -0.11 -0.04 0.93 0.93 6gsuB1 ILE 130 HD13 0.30 0.01 -0.03 -0.04 0.88 1.11 6gsuB1 PRO 131 HA 0.23 0.08 0.44 -0.51 4.44 4.67 6gsuB1 PRO 131 HB2 0.08 0.04 -0.04 -0.04 2.28 2.32 6gsuB1 PRO 131 HB3 0.16 0.02 0.04 -0.04 2.02 2.20 6gsuB1 PRO 131 HG2 0.05 0.10 0.06 -0.04 2.03 2.19 6gsuB1 PRO 131 HG3 0.09 0.03 0.07 -0.04 2.03 2.18 6gsuB1 PRO 131 HD2 0.01 0.24 -0.38 -0.04 3.68 3.50 6gsuB1 PRO 131 HD3 0.05 0.24 0.09 -0.04 3.65 3.99 6gsuB1 GLU 132 H -0.01 0.27 -0.37 -0.55 8.60 7.94 6gsuB1 GLU 132 HA -0.02 0.03 0.52 -0.75 4.29 4.07 6gsuB1 GLU 132 HB2 -0.03 0.10 0.15 -0.04 2.09 2.26 6gsuB1 GLU 132 HB3 -0.05 0.02 0.08 -0.04 1.99 1.99 6gsuB1 GLU 132 HG2 -0.02 0.04 0.05 -0.04 2.34 2.36 6gsuB1 GLU 132 HG3 -0.03 -0.02 0.05 -0.04 2.34 2.30 6gsuB1 LYS 133 H -0.09 0.40 -0.14 -0.55 8.42 8.04 6gsuB1 LYS 133 HA -0.14 0.00 0.22 -0.75 4.32 3.66 6gsuB1 LYS 133 HB2 -0.16 0.13 0.15 -0.04 1.87 1.95 6gsuB1 LYS 133 HB3 -0.15 -0.07 -0.05 -0.04 1.79 1.48 6gsuB1 LYS 133 HG2 -0.12 -0.06 0.01 -0.04 1.46 1.25 6gsuB1 LYS 133 HG3 -0.13 0.19 0.04 -0.04 1.46 1.52 6gsuB1 LYS 133 HD2 -0.15 0.01 -0.03 -0.04 1.69 1.47 6gsuB1 LYS 133 HD3 -0.09 -0.05 -0.01 -0.04 1.68 1.49 6gsuB1 LYS 133 HE2 -0.32 0.01 -0.18 -0.04 2.99 2.46 6gsuB1 LYS 133 HE3 -0.13 -0.02 -0.05 -0.04 2.99 2.75 6gsuB1 MET 134 H -0.12 0.76 0.04 -0.55 8.47 8.60 6gsuB1 MET 134 HA -0.11 -0.02 0.56 -0.75 4.52 4.19 6gsuB1 MET 134 HB2 -0.27 0.09 0.08 -0.04 2.15 2.01 6gsuB1 MET 134 HB3 -0.34 -0.06 0.01 -0.04 2.03 1.60 6gsuB1 MET 134 HG2 -0.05 0.21 0.04 -0.04 2.63 2.78 6gsuB1 MET 134 HG3 0.08 0.05 -0.10 -0.04 2.56 2.55 6gsuB1 MET 134 HE3 -0.41 -0.01 -0.10 -0.04 2.10 1.54 6gsuB1 LYS 135 H -0.30 0.70 -0.19 -0.55 8.42 8.07 6gsuB1 LYS 135 HA -0.68 -0.01 0.42 -0.75 4.32 3.29 6gsuB1 LYS 135 HB2 0.11 0.01 0.11 -0.04 1.87 2.06 6gsuB1 LYS 135 HB3 -0.05 0.12 0.18 -0.04 1.79 2.00 6gsuB1 LYS 135 HG2 -0.01 -0.05 -0.12 -0.04 1.46 1.23 6gsuB1 LYS 135 HG3 0.13 -0.03 0.05 -0.04 1.46 1.58 6gsuB1 LYS 135 HD2 0.08 0.01 -0.00 -0.04 1.69 1.73 6gsuB1 LYS 135 HD3 0.01 0.02 -0.02 -0.04 1.68 1.64 6gsuB1 LYS 135 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 6gsuB1 LYS 135 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.94 6gsuB1 LEU 136 H -0.18 0.39 -0.36 -0.55 8.37 7.67 6gsuB1 LEU 136 HA -0.10 0.01 0.30 -0.75 4.35 3.80 6gsuB1 LEU 136 HB2 -0.28 0.16 0.17 -0.04 1.64 1.65 6gsuB1 LEU 136 HB3 -0.26 -0.06 0.05 -0.04 1.64 1.32 6gsuB1 LEU 136 HG -0.12 0.21 0.08 -0.04 1.64 1.77 6gsuB1 LEU 136 HD13 -0.16 -0.02 -0.02 -0.04 0.93 0.68 6gsuB1 LEU 136 HD23 -0.09 -0.02 -0.02 -0.04 0.89 0.72 6gsuB1 TYR 137 H -0.07 0.39 -0.12 -0.55 8.29 7.93 6gsuB1 TYR 137 HA 0.07 0.00 0.36 -0.75 4.56 4.24 6gsuB1 TYR 137 HB2 -0.13 0.11 0.15 -0.04 3.06 3.15 6gsuB1 TYR 137 HB3 0.08 -0.04 -0.04 -0.04 2.98 2.94 6gsuB1 TYR 137 HD2 -0.18 0.07 0.00 -0.04 7.15 7.01 6gsuB1 TYR 137 HE2 -0.31 -0.03 -0.05 -0.04 6.85 6.42 6gsuB1 SER 138 H -0.10 0.71 -0.13 -0.55 8.46 8.38 6gsuB1 SER 138 HA 0.01 -0.01 0.45 -0.75 4.49 4.18 6gsuB1 SER 138 HB2 -0.13 -0.05 0.07 -0.04 3.95 3.80 6gsuB1 SER 138 HB3 -0.25 0.11 0.17 -0.04 3.93 3.91 6gsuB1 GLU 139 H -0.01 0.72 -0.02 -0.55 8.60 8.74 6gsuB1 GLU 139 HA 0.02 -0.01 0.46 -0.75 4.29 4.01 6gsuB1 GLU 139 HB2 0.02 0.06 0.07 -0.04 2.09 2.20 6gsuB1 GLU 139 HB3 0.03 -0.06 0.08 -0.04 1.99 2.00 6gsuB1 GLU 139 HG2 0.04 -0.06 0.04 -0.04 2.34 2.32 6gsuB1 GLU 139 HG3 0.02 0.20 0.12 -0.04 2.34 2.64 6gsuB1 PHE 140 H 0.17 0.32 -0.41 -0.55 8.34 7.87 6gsuB1 PHE 140 HA -0.02 0.01 0.40 -0.75 4.62 4.25 6gsuB1 PHE 140 HB2 -0.04 0.05 0.10 -0.04 3.15 3.22 6gsuB1 PHE 140 HB3 0.09 0.05 0.13 -0.04 3.06 3.29 6gsuB1 PHE 140 HD2 0.17 -0.01 -0.03 -0.04 7.28 7.36 6gsuB1 PHE 140 HE2 0.08 -0.04 0.00 -0.04 7.38 7.38 6gsuB1 PHE 140 HZ 0.03 -0.11 0.09 -0.04 7.32 7.29 6gsuB1 LEU 141 H 0.08 0.53 -0.04 -0.55 8.37 8.39 6gsuB1 LEU 141 HA -0.44 -0.01 0.43 -0.75 4.35 3.58 6gsuB1 LEU 141 HB2 -0.65 -0.08 0.03 -0.04 1.64 0.91 6gsuB1 LEU 141 HB3 -0.21 0.06 0.06 -0.04 1.64 1.50 6gsuB1 LEU 141 HG -0.32 0.19 -0.38 -0.04 1.64 1.09 6gsuB1 LEU 141 HD13 -0.88 -0.03 -0.35 -0.04 0.93 -0.37 6gsuB1 LEU 141 HD23 -0.42 -0.04 -0.16 -0.04 0.89 0.23 6gsuB1 GLY 142 H -0.08 0.61 -0.07 -0.55 8.43 8.34 6gsuB1 GLY 142 HA2 -0.05 0.01 0.29 -0.51 4.01 3.75 6gsuB1 GLY 142 HA3 -0.09 -0.03 0.22 -0.51 4.01 3.60 6gsuB1 LYS 143 H -0.08 0.07 0.18 -0.55 8.42 8.03 6gsuB1 LYS 143 HA -0.08 0.16 0.52 -0.75 4.32 4.17 6gsuB1 LYS 143 HB2 -0.06 -0.02 0.08 -0.04 1.87 1.83 6gsuB1 LYS 143 HB3 -0.05 -0.01 0.13 -0.04 1.79 1.81 6gsuB1 LYS 143 HG2 -0.04 0.02 -0.12 -0.04 1.46 1.28 6gsuB1 LYS 143 HG3 -0.04 -0.02 0.03 -0.04 1.46 1.39 6gsuB1 LYS 143 HD2 -0.03 -0.02 0.00 -0.04 1.69 1.61 6gsuB1 LYS 143 HD3 -0.03 0.01 0.01 -0.04 1.68 1.62 6gsuB1 LYS 143 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 6gsuB1 LYS 143 HE3 -0.03 0.02 -0.04 -0.04 2.99 2.91 6gsuB1 ARG 144 H -0.15 0.50 -0.09 -0.55 8.46 8.17 6gsuB1 ARG 144 HA -0.09 -0.01 0.33 -0.75 4.34 3.81 6gsuB1 ARG 144 HB2 -0.20 0.11 -0.02 -0.04 1.90 1.75 6gsuB1 ARG 144 HB3 -0.07 -0.06 0.06 -0.04 1.80 1.69 6gsuB1 ARG 144 HG2 -0.08 -0.14 -0.00 -0.04 1.67 1.40 6gsuB1 ARG 144 HG3 -0.14 0.04 0.08 -0.04 1.67 1.61 6gsuB1 ARG 144 HD2 -0.18 0.13 -0.07 -0.04 3.22 3.06 6gsuB1 ARG 144 HD3 -0.10 -0.19 -0.09 -0.04 3.22 2.80 6gsuB1 PRO 145 HA -0.41 0.11 0.46 -0.51 4.44 4.09 6gsuB1 PRO 145 HB2 -1.03 -0.03 -0.10 -0.04 2.28 1.08 6gsuB1 PRO 145 HB3 -0.32 0.02 0.08 -0.04 2.02 1.76 6gsuB1 PRO 145 HG2 0.12 0.08 0.06 -0.04 2.03 2.24 6gsuB1 PRO 145 HG3 0.00 0.02 0.07 -0.04 2.03 2.07 6gsuB1 PRO 145 HD2 -0.03 0.07 0.14 -0.04 3.68 3.82 6gsuB1 PRO 145 HD3 -0.07 0.14 0.18 -0.04 3.65 3.86 6gsuB1 TRP 146 H 0.01 0.29 -0.09 -0.55 7.97 7.63 6gsuB1 TRP 146 HA 0.15 0.12 0.65 -0.75 4.62 4.79 6gsuB1 TRP 146 HB2 0.06 0.17 -0.15 -0.04 3.23 3.27 6gsuB1 TRP 146 HB3 0.15 -0.20 0.03 -0.04 3.23 3.17 6gsuB1 TRP 146 HD1 0.04 0.07 -0.49 -0.04 7.22 6.81 6gsuB1 TRP 146 HE1 0.03 0.04 -0.11 -0.04 10.20 10.12 6gsuB1 TRP 146 HE3 0.47 -0.12 0.09 -0.04 7.59 7.99 6gsuB1 TRP 146 HZ2 -0.03 0.02 -0.06 -0.04 7.44 7.32 6gsuB1 TRP 146 HZ3 -0.07 -0.01 -0.02 -0.04 7.13 6.99 6gsuB1 TRP 146 HH2 -0.18 0.10 -0.25 -0.04 7.19 6.81 6gsuB1 PHE 147 H 0.52 0.07 0.09 -0.55 8.34 8.47 6gsuB1 PHE 147 HA -0.00 0.24 0.26 -0.75 4.62 4.36 6gsuB1 PHE 147 HB2 0.08 -0.13 0.01 -0.04 3.15 3.07 6gsuB1 PHE 147 HB3 0.12 0.02 -0.11 -0.04 3.06 3.05 6gsuB1 PHE 147 HD2 0.03 -0.03 -0.00 -0.04 7.28 7.23 6gsuB1 PHE 147 HE2 -0.80 0.05 -0.03 -0.04 7.38 6.56 6gsuB1 PHE 147 HZ -0.28 0.00 -0.07 -0.04 7.32 6.94 6gsuB1 ALA 148 H 0.22 0.00 -0.24 -0.55 8.40 7.84 6gsuB1 ALA 148 HA 0.09 0.17 0.62 -0.75 4.34 4.48 6gsuB1 ALA 148 HB3 0.09 -0.02 0.01 -0.04 1.41 1.46 6gsuB1 GLY 149 H 0.14 0.15 -0.26 -0.55 8.43 7.91 6gsuB1 GLY 149 HA2 0.01 0.17 0.28 -0.51 4.01 3.96 6gsuB1 GLY 149 HA3 0.05 -0.02 0.52 -0.51 4.01 4.05 6gsuB1 ASP 150 H 0.08 0.11 0.08 -0.55 8.40 8.13 6gsuB1 ASP 150 HA 0.15 0.14 0.40 -0.75 4.63 4.58 6gsuB1 ASP 150 HB2 0.08 -0.03 0.00 -0.04 2.71 2.72 6gsuB1 ASP 150 HB3 0.09 0.05 0.09 -0.04 2.70 2.90 6gsuB1 LYS 151 H 0.14 0.04 -0.30 -0.55 8.42 7.74 6gsuB1 LYS 151 HA 0.05 0.22 0.82 -0.75 4.32 4.65 6gsuB1 LYS 151 HB2 0.00 0.21 -0.02 -0.04 1.87 2.02 6gsuB1 LYS 151 HB3 0.05 0.06 -0.08 -0.04 1.79 1.78 6gsuB1 LYS 151 HG2 0.06 -0.14 -0.10 -0.04 1.46 1.24 6gsuB1 LYS 151 HG3 0.05 -0.10 -0.15 -0.04 1.46 1.22 6gsuB1 LYS 151 HD2 0.05 0.06 -0.05 -0.04 1.69 1.70 6gsuB1 LYS 151 HD3 0.05 -0.18 -0.05 -0.04 1.68 1.46 6gsuB1 LYS 151 HE2 0.06 -0.10 -0.25 -0.04 2.99 2.66 6gsuB1 LYS 151 HE3 0.04 0.17 -0.13 -0.04 2.99 3.03 6gsuB1 VAL 152 H -0.42 0.19 0.10 -0.55 8.24 7.56 6gsuB1 VAL 152 HA -0.77 -0.03 0.56 -0.75 4.13 3.13 6gsuB1 VAL 152 HB -0.38 0.05 0.07 -0.04 2.12 1.82 6gsuB1 VAL 152 HG13 -0.64 0.01 -0.09 -0.04 0.97 0.21 6gsuB1 VAL 152 HG23 -1.58 0.02 0.04 -0.04 0.95 -0.61 6gsuB1 THR 153 H -0.03 0.02 0.20 -0.55 8.28 7.92 6gsuB1 THR 153 HA 0.06 0.34 0.69 -0.75 4.39 4.72 6gsuB1 THR 153 HB 0.06 0.15 0.05 -0.04 4.32 4.54 6gsuB1 THR 153 HG23 0.05 0.06 -0.49 -0.04 1.22 0.80 6gsuB1 TYR 154 H 0.28 0.70 0.26 -0.55 8.29 8.99 6gsuB1 TYR 154 HA 0.01 0.10 0.50 -0.75 4.56 4.41 6gsuB1 TYR 154 HB2 -0.08 0.03 0.08 -0.04 3.06 3.04 6gsuB1 TYR 154 HB3 -0.06 0.10 0.14 -0.04 2.98 3.12 6gsuB1 TYR 154 HD2 0.01 0.12 -0.03 -0.04 7.15 7.21 6gsuB1 TYR 154 HE2 0.02 -0.01 -0.04 -0.04 6.85 6.78 6gsuB1 VAL 155 H -0.45 0.09 -0.40 -0.55 8.24 6.94 6gsuB1 VAL 155 HA -0.29 0.10 0.19 -0.75 4.13 3.38 6gsuB1 VAL 155 HB -0.15 0.01 0.05 -0.04 2.12 1.99 6gsuB1 VAL 155 HG13 -0.64 0.05 0.04 -0.04 0.97 0.39 6gsuB1 VAL 155 HG23 -0.02 0.01 -0.12 -0.04 0.95 0.78 6gsuB1 ASP 156 H 0.15 0.45 -0.23 -0.55 8.40 8.22 6gsuB1 ASP 156 HA 0.37 0.05 0.58 -0.75 4.63 4.88 6gsuB1 ASP 156 HB2 0.11 0.23 0.16 -0.04 2.71 3.16 6gsuB1 ASP 156 HB3 0.46 0.10 0.06 -0.04 2.70 3.27 6gsuB1 PHE 157 H 0.52 0.33 -0.25 -0.55 8.34 8.39 6gsuB1 PHE 157 HA -0.09 0.09 0.43 -0.75 4.62 4.30 6gsuB1 PHE 157 HB2 0.07 0.18 0.15 -0.04 3.15 3.50 6gsuB1 PHE 157 HB3 0.06 0.02 0.07 -0.04 3.06 3.17 6gsuB1 PHE 157 HD2 0.09 -0.01 0.01 -0.04 7.28 7.32 6gsuB1 PHE 157 HE2 -0.21 0.04 -0.28 -0.04 7.38 6.89 6gsuB1 PHE 157 HZ -1.19 0.04 -0.11 -0.04 7.32 6.02 6gsuB1 LEU 158 H 0.15 0.24 -0.14 -0.55 8.37 8.08 6gsuB1 LEU 158 HA 0.07 0.06 0.58 -0.75 4.35 4.31 6gsuB1 LEU 158 HB2 -0.02 0.11 0.13 -0.04 1.64 1.82 6gsuB1 LEU 158 HB3 0.01 0.00 -0.01 -0.04 1.64 1.60 6gsuB1 LEU 158 HG 0.15 0.07 0.01 -0.04 1.64 1.84 6gsuB1 LEU 158 HD13 0.11 -0.00 -0.02 -0.04 0.93 0.98 6gsuB1 LEU 158 HD23 0.09 -0.00 -0.03 -0.04 0.89 0.91 6gsuB1 ALA 159 H -0.08 0.54 -0.06 -0.55 8.40 8.25 6gsuB1 ALA 159 HA -0.33 0.01 0.35 -0.75 4.34 3.62 6gsuB1 ALA 159 HB3 -0.68 0.02 0.06 -0.04 1.41 0.77 6gsuB1 TYR 160 H 0.08 0.48 -0.29 -0.55 8.29 8.00 6gsuB1 TYR 160 HA 0.12 0.04 0.37 -0.75 4.56 4.35 6gsuB1 TYR 160 HB2 -0.77 0.04 0.09 -0.04 3.06 2.38 6gsuB1 TYR 160 HB3 -0.79 0.05 0.15 -0.04 2.98 2.34 6gsuB1 TYR 160 HD2 -0.24 0.00 -0.07 -0.04 7.15 6.81 6gsuB1 TYR 160 HE2 0.16 0.04 -0.05 -0.04 6.85 6.96 6gsuB1 ASP 161 H 0.03 0.39 -0.28 -0.55 8.40 7.99 6gsuB1 ASP 161 HA -0.03 0.03 0.30 -0.75 4.63 4.18 6gsuB1 ASP 161 HB2 0.19 0.05 0.09 -0.04 2.71 3.00 6gsuB1 ASP 161 HB3 0.06 0.10 0.16 -0.04 2.70 2.98 6gsuB1 ILE 162 H -0.07 0.46 -0.14 -0.55 8.25 7.95 6gsuB1 ILE 162 HA 0.08 0.04 0.43 -0.75 4.18 3.97 6gsuB1 ILE 162 HB -0.02 0.03 0.11 -0.04 1.89 1.97 6gsuB1 ILE 162 HG12 0.07 0.00 -0.03 -0.04 1.49 1.49 6gsuB1 ILE 162 HG13 0.19 -0.02 -0.03 -0.04 1.21 1.31 6gsuB1 ILE 162 HG23 -0.30 0.02 0.01 -0.04 0.93 0.62 6gsuB1 ILE 162 HD13 0.18 0.00 -0.03 -0.04 0.88 0.99 6gsuB1 LEU 163 H -0.18 0.61 -0.11 -0.55 8.37 8.14 6gsuB1 LEU 163 HA -0.10 -0.01 0.39 -0.75 4.35 3.88 6gsuB1 LEU 163 HB2 -0.10 0.12 0.14 -0.04 1.64 1.76 6gsuB1 LEU 163 HB3 -0.05 -0.04 -0.04 -0.04 1.64 1.48 6gsuB1 LEU 163 HG -0.41 0.21 0.09 -0.04 1.64 1.49 6gsuB1 LEU 163 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.78 6gsuB1 LEU 163 HD23 -0.45 -0.03 -0.03 -0.04 0.89 0.34 6gsuB1 ASP 164 H -0.24 0.74 -0.13 -0.55 8.40 8.22 6gsuB1 ASP 164 HA -0.03 0.02 0.45 -0.75 4.63 4.32 6gsuB1 ASP 164 HB2 -0.68 0.01 0.05 -0.04 2.71 2.06 6gsuB1 ASP 164 HB3 -0.26 0.12 0.07 -0.04 2.70 2.59 6gsuB1 GLN 165 H 0.02 0.62 -0.10 -0.55 8.47 8.46 6gsuB1 GLN 165 HA 0.13 0.02 0.52 -0.75 4.36 4.29 6gsuB1 GLN 165 HB2 0.11 0.07 0.20 -0.04 2.15 2.49 6gsuB1 GLN 165 HB3 0.10 -0.07 0.06 -0.04 2.02 2.06 6gsuB1 GLN 165 HG2 -0.01 -0.04 0.08 -0.04 2.40 2.38 6gsuB1 GLN 165 HG3 -0.01 0.22 0.10 -0.04 2.39 2.67 6gsuB1 GLN 165 HE21 -0.02 0.08 0.03 -0.04 6.97 7.03 6gsuB1 GLN 165 HE22 -0.03 -0.03 -0.02 -0.04 7.69 7.57 6gsuB1 TYR 166 H 0.29 0.58 -0.19 -0.55 8.29 8.43 6gsuB1 TYR 166 HA 0.09 -0.01 0.27 -0.75 4.56 4.16 6gsuB1 TYR 166 HB2 0.01 0.11 0.13 -0.04 3.06 3.27 6gsuB1 TYR 166 HB3 0.08 -0.04 -0.06 -0.04 2.98 2.92 6gsuB1 TYR 166 HD2 0.03 0.16 0.03 -0.04 7.15 7.33 6gsuB1 TYR 166 HE2 -0.00 -0.00 -0.06 -0.04 6.85 6.74 6gsuB1 HIS 167 H 0.28 0.45 -0.31 -0.55 8.41 8.28 6gsuB1 HIS 167 HA 0.13 0.03 0.26 -0.75 4.63 4.29 6gsuB1 HIS 167 HB2 0.09 0.09 0.12 -0.04 3.26 3.52 6gsuB1 HIS 167 HB3 0.08 0.15 0.09 -0.04 3.20 3.48 6gsuB1 HIS 167 HD2 0.10 -0.17 -0.02 -0.04 6.97 6.83 6gsuB1 HIS 167 HE1 0.07 -0.02 -0.02 -0.04 7.75 7.74 6gsuB1 ILE 168 H 0.20 0.46 -0.30 -0.55 8.25 8.06 6gsuB1 ILE 168 HA 0.07 0.02 0.44 -0.75 4.18 3.96 6gsuB1 ILE 168 HB 0.32 0.12 0.16 -0.04 1.89 2.45 6gsuB1 ILE 168 HG12 0.11 -0.06 0.01 -0.04 1.49 1.51 6gsuB1 ILE 168 HG13 0.15 0.18 0.04 -0.04 1.21 1.54 6gsuB1 ILE 168 HG23 0.36 -0.03 -0.07 -0.04 0.93 1.15 6gsuB1 ILE 168 HD13 0.06 -0.03 -0.04 -0.04 0.88 0.83 6gsuB1 PHE 169 H 0.21 0.45 -0.19 -0.55 8.34 8.25 6gsuB1 PHE 169 HA -0.33 -0.02 0.48 -0.75 4.62 3.99 6gsuB1 PHE 169 HB2 -0.65 -0.01 0.08 -0.04 3.15 2.54 6gsuB1 PHE 169 HB3 -0.27 0.12 0.12 -0.04 3.06 2.98 6gsuB1 PHE 169 HD2 -1.27 0.01 -0.09 -0.04 7.28 5.88 6gsuB1 PHE 169 HE2 -0.18 -0.03 -0.04 -0.04 7.38 7.09 6gsuB1 PHE 169 HZ -0.31 -0.04 -0.02 -0.04 7.32 6.90 6gsuB1 GLU 170 H 0.12 0.46 -0.31 -0.55 8.60 8.32 6gsuB1 GLU 170 HA -0.05 0.15 0.79 -0.75 4.29 4.43 6gsuB1 GLU 170 HB2 0.19 0.03 -0.14 -0.04 2.09 2.13 6gsuB1 GLU 170 HB3 0.19 0.00 0.17 -0.04 1.99 2.31 6gsuB1 GLU 170 HG2 0.11 0.05 0.03 -0.04 2.34 2.48 6gsuB1 GLU 170 HG3 0.10 -0.15 -0.01 -0.04 2.34 2.24 6gsuB1 PRO 171 HA -0.38 0.25 0.45 -0.51 4.44 4.25 6gsuB1 PRO 171 HB2 -0.06 -0.05 0.03 -0.04 2.28 2.17 6gsuB1 PRO 171 HB3 -0.18 0.02 0.14 -0.04 2.02 1.96 6gsuB1 PRO 171 HG2 -0.04 -0.03 0.06 -0.04 2.03 1.97 6gsuB1 PRO 171 HG3 -0.06 0.12 0.07 -0.04 2.03 2.12 6gsuB1 PRO 171 HD2 -0.06 0.03 0.13 -0.04 3.68 3.74 6gsuB1 PRO 171 HD3 -0.06 0.32 -0.34 -0.04 3.65 3.53 6gsuB1 LYS 172 H 0.03 0.10 -0.44 -0.55 8.42 7.56 6gsuB1 LYS 172 HA 0.09 0.17 0.76 -0.75 4.32 4.59 6gsuB1 LYS 172 HB2 0.04 0.04 -0.04 -0.04 1.87 1.87 6gsuB1 LYS 172 HB3 0.04 -0.03 0.09 -0.04 1.79 1.86 6gsuB1 LYS 172 HG2 0.02 -0.04 -0.13 -0.04 1.46 1.26 6gsuB1 LYS 172 HG3 0.01 0.03 -0.02 -0.04 1.46 1.43 6gsuB1 LYS 172 HD2 0.04 -0.04 0.03 -0.04 1.69 1.68 6gsuB1 LYS 172 HD3 0.04 0.06 -0.10 -0.04 1.68 1.63 6gsuB1 LYS 172 HE2 0.02 0.00 -0.01 -0.04 2.99 2.95 6gsuB1 LYS 172 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 6gsuB1 CYS 173 H 0.16 0.73 -0.07 -0.55 8.50 8.77 6gsuB1 CYS 173 HA 0.16 0.04 0.44 -0.75 4.58 4.46 6gsuB1 CYS 173 HB2 0.19 -0.08 0.03 -0.04 2.97 3.07 6gsuB1 CYS 173 HB3 0.18 0.04 0.10 -0.04 2.97 3.25 6gsuB1 LEU 174 H 0.24 0.20 -0.37 -0.55 8.37 7.89 6gsuB1 LEU 174 HA 0.33 0.15 0.70 -0.75 4.35 4.77 6gsuB1 LEU 174 HB2 0.11 0.08 -0.02 -0.04 1.64 1.77 6gsuB1 LEU 174 HB3 0.07 -0.01 -0.01 -0.04 1.64 1.66 6gsuB1 LEU 174 HG 0.10 -0.06 -0.06 -0.04 1.64 1.57 6gsuB1 LEU 174 HD13 0.13 0.02 -0.20 -0.04 0.93 0.84 6gsuB1 LEU 174 HD23 -0.11 0.02 -0.12 -0.04 0.89 0.64 6gsuB1 ASP 175 H 0.10 0.41 -0.31 -0.55 8.40 8.05 6gsuB1 ASP 175 HA 0.03 0.08 0.41 -0.75 4.63 4.38 6gsuB1 ASP 175 HB2 0.01 0.14 0.14 -0.04 2.71 2.96 6gsuB1 ASP 175 HB3 -0.01 -0.01 0.02 -0.04 2.70 2.66 6gsuB1 ALA 176 H -0.21 0.18 -0.17 -0.55 8.40 7.66 6gsuB1 ALA 176 HA -0.24 0.12 0.51 -0.75 4.34 3.98 6gsuB1 ALA 176 HB3 -0.57 0.01 0.06 -0.04 1.41 0.86 6gsuB1 PHE 177 H -0.05 0.30 -0.89 -0.55 8.34 7.15 6gsuB1 PHE 177 HA 0.01 0.18 0.76 -0.75 4.62 4.83 6gsuB1 PHE 177 HB2 0.03 0.01 0.14 -0.04 3.15 3.29 6gsuB1 PHE 177 HB3 0.03 -0.07 0.07 -0.04 3.06 3.05 6gsuB1 PHE 177 HD2 0.03 0.05 -0.01 -0.04 7.28 7.30 6gsuB1 PHE 177 HE2 0.02 0.02 -0.00 -0.04 7.38 7.38 6gsuB1 PHE 177 HZ 0.01 0.02 -0.02 -0.04 7.32 7.28 6gsuB1 PRO 178 HA 0.04 0.09 0.38 -0.51 4.44 4.45 6gsuB1 PRO 178 HB2 0.01 0.03 -0.04 -0.04 2.28 2.24 6gsuB1 PRO 178 HB3 0.01 0.06 0.09 -0.04 2.02 2.13 6gsuB1 PRO 178 HG2 0.01 0.02 0.04 -0.04 2.03 2.06 6gsuB1 PRO 178 HG3 -0.01 0.08 0.03 -0.04 2.03 2.09 6gsuB1 PRO 178 HD2 0.03 0.15 0.06 -0.04 3.68 3.87 6gsuB1 PRO 178 HD3 -0.04 0.22 -0.31 -0.04 3.65 3.48 6gsuB1 ASN 179 H 0.07 0.17 -0.18 -0.55 8.53 8.04 6gsuB1 ASN 179 HA 0.00 0.08 0.44 -0.75 4.76 4.53 6gsuB1 ASN 179 HB2 -0.05 0.14 0.04 -0.04 2.88 2.97 6gsuB1 ASN 179 HB3 -0.01 -0.00 0.04 -0.04 2.79 2.78 6gsuB1 ASN 179 HD21 -0.02 0.19 0.10 -0.04 7.03 7.26 6gsuB1 ASN 179 HD22 -0.06 0.62 0.07 -0.04 7.74 8.32 6gsuB1 LEU 180 H 0.11 0.36 -0.30 -0.55 8.37 7.99 6gsuB1 LEU 180 HA 0.12 0.08 0.50 -0.75 4.35 4.30 6gsuB1 LEU 180 HB2 0.12 0.17 0.12 -0.04 1.64 2.01 6gsuB1 LEU 180 HB3 0.08 -0.03 0.01 -0.04 1.64 1.66 6gsuB1 LEU 180 HG 0.06 -0.05 -0.02 -0.04 1.64 1.59 6gsuB1 LEU 180 HD13 -0.07 0.01 0.01 -0.04 0.93 0.84 6gsuB1 LEU 180 HD23 0.05 0.01 -0.23 -0.04 0.89 0.68 6gsuB1 LYS 181 H 0.08 0.39 -0.02 -0.55 8.42 8.31 6gsuB1 LYS 181 HA 0.01 0.01 0.48 -0.75 4.32 4.07 6gsuB1 LYS 181 HB2 0.05 0.08 0.14 -0.04 1.87 2.10 6gsuB1 LYS 181 HB3 0.02 0.01 0.02 -0.04 1.79 1.80 6gsuB1 LYS 181 HG2 -0.03 -0.02 -0.01 -0.04 1.46 1.36 6gsuB1 LYS 181 HG3 -0.01 -0.06 -0.06 -0.04 1.46 1.29 6gsuB1 LYS 181 HD2 0.05 0.17 -0.33 -0.04 1.69 1.54 6gsuB1 LYS 181 HD3 0.03 -0.01 -0.06 -0.04 1.68 1.61 6gsuB1 LYS 181 HE2 0.04 -0.01 -0.05 -0.04 2.99 2.93 6gsuB1 LYS 181 HE3 0.09 -0.02 -0.11 -0.04 2.99 2.90 6gsuB1 ASP 182 H 0.04 0.54 -0.23 -0.55 8.40 8.20 6gsuB1 ASP 182 HA -0.00 -0.00 0.30 -0.75 4.63 4.17 6gsuB1 ASP 182 HB2 -0.01 0.11 0.11 -0.04 2.71 2.88 6gsuB1 ASP 182 HB3 -0.04 -0.03 0.02 -0.04 2.70 2.60 6gsuB1 PHE 183 H 0.15 0.45 -0.24 -0.55 8.34 8.15 6gsuB1 PHE 183 HA -0.14 0.05 0.49 -0.75 4.62 4.26 6gsuB1 PHE 183 HB2 -0.10 0.13 0.10 -0.04 3.15 3.23 6gsuB1 PHE 183 HB3 0.03 0.05 0.17 -0.04 3.06 3.27 6gsuB1 PHE 183 HD2 0.01 0.17 -0.05 -0.04 7.28 7.37 6gsuB1 PHE 183 HE2 0.44 -0.11 -0.06 -0.04 7.38 7.61 6gsuB1 PHE 183 HZ 0.27 0.07 0.09 -0.04 7.32 7.71 6gsuB1 LEU 184 H 0.18 0.59 -0.17 -0.55 8.37 8.42 6gsuB1 LEU 184 HA 0.15 -0.04 0.50 -0.75 4.35 4.20 6gsuB1 LEU 184 HB2 0.06 0.15 0.13 -0.04 1.64 1.94 6gsuB1 LEU 184 HB3 0.16 -0.04 0.04 -0.04 1.64 1.75 6gsuB1 LEU 184 HG 0.15 0.21 0.01 -0.04 1.64 1.98 6gsuB1 LEU 184 HD13 -0.10 -0.01 -0.09 -0.04 0.93 0.69 6gsuB1 LEU 184 HD23 0.05 -0.04 -0.04 -0.04 0.89 0.81 6gsuB1 ALA 185 H 0.02 0.47 -0.21 -0.55 8.40 8.13 6gsuB1 ALA 185 HA 0.03 0.02 0.41 -0.75 4.34 4.05 6gsuB1 ALA 185 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 6gsuB1 ARG 186 H -0.10 0.58 -0.11 -0.55 8.46 8.28 6gsuB1 ARG 186 HA -0.07 0.00 0.39 -0.75 4.34 3.91 6gsuB1 ARG 186 HB2 -0.21 0.03 0.10 -0.04 1.90 1.79 6gsuB1 ARG 186 HB3 -0.39 0.07 0.21 -0.04 1.80 1.65 6gsuB1 ARG 186 HG2 -0.32 -0.06 -0.09 -0.04 1.67 1.16 6gsuB1 ARG 186 HG3 -0.19 -0.05 0.02 -0.04 1.67 1.41 6gsuB1 ARG 186 HD2 -1.53 0.15 0.05 -0.04 3.22 1.86 6gsuB1 ARG 186 HD3 -1.02 -0.09 -0.01 -0.04 3.22 2.05 6gsuB1 PHE 187 H -0.13 0.69 -0.13 -0.55 8.34 8.21 6gsuB1 PHE 187 HA -0.01 -0.04 0.41 -0.75 4.62 4.23 6gsuB1 PHE 187 HB2 -0.59 -0.00 0.11 -0.04 3.15 2.63 6gsuB1 PHE 187 HB3 -0.40 0.11 0.16 -0.04 3.06 2.89 6gsuB1 PHE 187 HD2 -0.68 0.03 -0.20 -0.04 7.28 6.40 6gsuB1 PHE 187 HE2 -1.23 -0.04 -0.14 -0.04 7.38 5.93 6gsuB1 PHE 187 HZ -0.80 -0.05 -0.07 -0.04 7.32 6.37 6gsuB1 GLU 188 H 0.03 0.60 -0.13 -0.55 8.60 8.56 6gsuB1 GLU 188 HA -0.11 -0.01 0.34 -0.75 4.29 3.75 6gsuB1 GLU 188 HB2 0.05 0.11 0.08 -0.04 2.09 2.30 6gsuB1 GLU 188 HB3 0.02 -0.03 -0.01 -0.04 1.99 1.92 6gsuB1 GLU 188 HG2 0.11 -0.04 -0.01 -0.04 2.34 2.36 6gsuB1 GLU 188 HG3 0.18 -0.02 0.01 -0.04 2.34 2.47 6gsuB1 GLY 189 H -0.06 0.25 -0.61 -0.55 8.43 7.46 6gsuB1 GLY 189 HA2 -0.03 0.02 0.44 -0.51 4.01 3.93 6gsuB1 GLY 189 HA3 -0.03 0.04 0.26 -0.51 4.01 3.78 6gsuB1 LEU 190 H -0.18 0.37 -0.33 -0.55 8.37 7.69 6gsuB1 LEU 190 HA -0.01 0.01 0.45 -0.75 4.35 4.05 6gsuB1 LEU 190 HB2 -0.29 -0.01 0.14 -0.04 1.64 1.44 6gsuB1 LEU 190 HB3 0.01 -0.09 0.12 -0.04 1.64 1.64 6gsuB1 LEU 190 HG -0.17 0.25 0.19 -0.04 1.64 1.87 6gsuB1 LEU 190 HD13 -0.86 -0.02 0.04 -0.04 0.93 0.05 6gsuB1 LEU 190 HD23 0.08 -0.02 0.02 -0.04 0.89 0.93 6gsuB1 LYS 191 H -0.01 0.13 0.21 -0.55 8.42 8.19 6gsuB1 LYS 191 HA -0.03 0.17 0.42 -0.75 4.32 4.12 6gsuB1 LYS 191 HB2 -0.02 0.04 0.16 -0.04 1.87 2.01 6gsuB1 LYS 191 HB3 -0.04 -0.05 0.10 -0.04 1.79 1.75 6gsuB1 LYS 191 HG2 -0.02 0.01 0.01 -0.04 1.46 1.42 6gsuB1 LYS 191 HG3 -0.02 0.01 -0.00 -0.04 1.46 1.41 6gsuB1 LYS 191 HD2 -0.03 0.02 -0.08 -0.04 1.69 1.55 6gsuB1 LYS 191 HD3 -0.03 0.02 -0.55 -0.04 1.68 1.07 6gsuB1 LYS 191 HE2 -0.01 -0.06 -0.06 -0.04 2.99 2.82 6gsuB1 LYS 191 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 6gsuB1 LYS 192 H -0.05 0.15 -0.02 -0.55 8.42 7.95 6gsuB1 LYS 192 HA -0.01 0.09 0.58 -0.75 4.32 4.23 6gsuB1 LYS 192 HB2 -0.03 -0.03 -0.05 -0.04 1.87 1.72 6gsuB1 LYS 192 HB3 -0.02 0.04 -0.13 -0.04 1.79 1.64 6gsuB1 LYS 192 HG2 -0.10 -0.11 0.06 -0.04 1.46 1.27 6gsuB1 LYS 192 HG3 -0.15 0.20 0.07 -0.04 1.46 1.54 6gsuB1 LYS 192 HD2 -0.04 0.05 0.05 -0.04 1.69 1.71 6gsuB1 LYS 192 HD3 -0.03 -0.07 0.03 -0.04 1.68 1.57 6gsuB1 LYS 192 HE2 -0.04 -0.02 0.02 -0.04 2.99 2.92 6gsuB1 LYS 192 HE3 -0.06 -0.05 0.01 -0.04 2.99 2.84 6gsuB1 ILE 193 H -0.04 0.10 -0.51 -0.55 8.25 7.26 6gsuB1 ILE 193 HA 0.06 0.03 0.41 -0.75 4.18 3.92 6gsuB1 ILE 193 HB -0.23 0.26 0.05 -0.04 1.89 1.92 6gsuB1 ILE 193 HG12 -0.13 -0.12 -0.04 -0.04 1.49 1.17 6gsuB1 ILE 193 HG13 -0.84 0.05 -0.00 -0.04 1.21 0.38 6gsuB1 ILE 193 HG23 -0.15 0.00 -0.11 -0.04 0.93 0.63 6gsuB1 ILE 193 HD13 0.09 -0.02 -0.09 -0.04 0.88 0.82 6gsuB1 SER 194 H -0.05 0.55 -0.10 -0.55 8.46 8.32 6gsuB1 SER 194 HA -0.05 0.07 0.46 -0.75 4.49 4.21 6gsuB1 SER 194 HB2 -0.04 0.17 0.09 -0.04 3.95 4.13 6gsuB1 SER 194 HB3 -0.03 0.04 0.13 -0.04 3.93 4.03 6gsuB1 ALA 195 H 0.00 0.42 -0.22 -0.55 8.40 8.06 6gsuB1 ALA 195 HA -0.00 0.01 0.33 -0.75 4.34 3.93 6gsuB1 ALA 195 HB3 0.02 0.02 0.05 -0.04 1.41 1.47 6gsuB1 TYR 196 H 0.13 0.50 -0.24 -0.55 8.29 8.13 6gsuB1 TYR 196 HA 0.02 -0.05 0.46 -0.75 4.56 4.23 6gsuB1 TYR 196 HB2 0.03 0.06 0.10 -0.04 3.06 3.21 6gsuB1 TYR 196 HB3 -0.03 0.12 0.15 -0.04 2.98 3.19 6gsuB1 TYR 196 HD2 0.08 -0.00 -0.05 -0.04 7.15 7.13 6gsuB1 TYR 196 HE2 0.18 -0.04 -0.22 -0.04 6.85 6.73 6gsuB1 MET 197 H -0.12 0.60 -0.24 -0.55 8.47 8.16 6gsuB1 MET 197 HA -1.25 -0.05 0.34 -0.75 4.52 2.80 6gsuB1 MET 197 HB2 -0.22 0.20 0.15 -0.04 2.15 2.23 6gsuB1 MET 197 HB3 -0.43 -0.07 0.07 -0.04 2.03 1.56 6gsuB1 MET 197 HG2 -0.88 -0.10 0.00 -0.04 2.63 1.61 6gsuB1 MET 197 HG3 -0.24 0.07 0.03 -0.04 2.56 2.38 6gsuB1 MET 197 HE3 0.09 -0.02 -0.03 -0.04 2.10 2.10 6gsuB1 LYS 198 H -0.11 0.32 -0.52 -0.55 8.42 7.55 6gsuB1 LYS 198 HA -0.06 0.12 0.63 -0.75 4.32 4.25 6gsuB1 LYS 198 HB2 -0.03 0.09 0.01 -0.04 1.87 1.91 6gsuB1 LYS 198 HB3 -0.02 -0.09 0.10 -0.04 1.79 1.74 6gsuB1 LYS 198 HG2 -0.04 -0.04 -0.06 -0.04 1.46 1.28 6gsuB1 LYS 198 HG3 -0.06 0.23 0.00 -0.04 1.46 1.60 6gsuB1 LYS 198 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.58 6gsuB1 LYS 198 HD3 -0.01 -0.06 -0.01 -0.04 1.68 1.56 6gsuB1 LYS 198 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.86 6gsuB1 LYS 198 HE3 -0.03 0.10 -0.07 -0.04 2.99 2.95 6gsuB1 SER 199 H -0.09 0.47 -0.27 -0.55 8.46 8.02 6gsuB1 SER 199 HA 0.01 0.12 0.74 -0.75 4.49 4.61 6gsuB1 SER 199 HB2 0.07 -0.15 0.17 -0.04 3.95 4.00 6gsuB1 SER 199 HB3 0.06 0.18 0.15 -0.04 3.93 4.28 6gsuB1 SER 200 H 0.04 0.11 0.19 -0.55 8.46 8.25 6gsuB1 SER 200 HA 0.03 0.16 0.35 -0.75 4.49 4.28 6gsuB1 SER 200 HB2 0.03 0.02 0.11 -0.04 3.95 4.07 6gsuB1 SER 200 HB3 0.02 -0.00 0.12 -0.04 3.93 4.03 6gsuB1 ARG 201 H 0.08 -0.01 -0.26 -0.55 8.46 7.72 6gsuB1 ARG 201 HA 0.10 0.12 0.38 -0.75 4.34 4.19 6gsuB1 ARG 201 HB2 0.41 0.03 -0.08 -0.04 1.90 2.22 6gsuB1 ARG 201 HB3 0.29 0.00 -0.03 -0.04 1.80 2.01 6gsuB1 ARG 201 HG2 0.07 0.02 -0.04 -0.04 1.67 1.67 6gsuB1 ARG 201 HG3 0.10 -0.10 0.01 -0.04 1.67 1.65 6gsuB1 ARG 201 HD2 0.07 0.01 -0.05 -0.04 3.22 3.21 6gsuB1 ARG 201 HD3 0.00 0.00 -0.01 -0.04 3.22 3.17 6gsuB1 TYR 202 H 0.02 0.19 -0.36 -0.55 8.29 7.59 6gsuB1 TYR 202 HA -0.29 -0.07 0.34 -0.75 4.56 3.79 6gsuB1 TYR 202 HB2 -0.61 0.16 -0.01 -0.04 3.06 2.56 6gsuB1 TYR 202 HB3 -0.18 0.17 0.03 -0.04 2.98 2.96 6gsuB1 TYR 202 HD2 -0.22 0.04 -0.07 -0.04 7.15 6.86 6gsuB1 TYR 202 HE2 0.18 -0.03 -0.06 -0.04 6.85 6.90 6gsuB1 LEU 203 H -0.22 0.12 -0.03 -0.55 8.37 7.70 6gsuB1 LEU 203 HA -0.18 0.14 0.56 -0.75 4.35 4.12 6gsuB1 LEU 203 HB2 0.02 0.15 -0.20 -0.04 1.64 1.57 6gsuB1 LEU 203 HB3 0.02 -0.07 0.04 -0.04 1.64 1.59 6gsuB1 LEU 203 HG -0.03 0.06 -0.08 -0.04 1.64 1.55 6gsuB1 LEU 203 HD13 0.06 0.02 -0.37 -0.04 0.93 0.60 6gsuB1 LEU 203 HD23 -0.08 -0.02 -0.46 -0.04 0.89 0.28 6gsuB1 SER 204 H -0.44 0.19 0.01 -0.55 8.46 7.67 6gsuB1 SER 204 HA -0.49 0.12 0.63 -0.75 4.49 4.00 6gsuB1 SER 204 HB2 -0.13 -0.01 0.00 -0.04 3.95 3.77 6gsuB1 SER 204 HB3 -0.56 0.01 -0.02 -0.04 3.93 3.33 6gsuB1 THR 205 H -0.20 0.26 0.04 -0.55 8.28 7.83 6gsuB1 THR 205 HA -0.22 0.03 0.30 -0.75 4.39 3.74 6gsuB1 THR 205 HB -0.23 -0.04 0.09 -0.04 4.32 4.10 6gsuB1 THR 205 HG23 -0.17 -0.00 -0.17 -0.04 1.22 0.83 6gsuB1 PRO 206 HA -0.26 0.03 0.36 -0.51 4.44 4.06 6gsuB1 PRO 206 HB2 -0.16 0.33 -0.09 -0.04 2.28 2.32 6gsuB1 PRO 206 HB3 -0.17 -0.10 -0.15 -0.04 2.02 1.56 6gsuB1 PRO 206 HG2 -0.08 -0.02 0.00 -0.04 2.03 1.89 6gsuB1 PRO 206 HG3 -0.08 0.02 -0.04 -0.04 2.03 1.88 6gsuB1 PRO 206 HD2 -0.08 0.23 0.42 -0.04 3.68 4.22 6gsuB1 PRO 206 HD3 -0.10 -0.00 0.12 -0.04 3.65 3.63 6gsuB1 ILE 207 H -0.40 0.22 0.29 -0.55 8.25 7.81 6gsuB1 ILE 207 HA -0.31 -0.04 0.68 -0.75 4.18 3.76 6gsuB1 ILE 207 HB -0.68 0.05 0.22 -0.04 1.89 1.44 6gsuB1 ILE 207 HG12 -0.26 0.08 0.10 -0.04 1.49 1.36 6gsuB1 ILE 207 HG13 -0.34 -0.10 0.12 -0.04 1.21 0.85 6gsuB1 ILE 207 HG23 -0.83 -0.00 0.01 -0.04 0.93 0.07 6gsuB1 ILE 207 HD13 -0.16 0.00 0.07 -0.04 0.88 0.75 6gsuB1 PHE 208 H -0.21 0.56 0.27 -0.55 8.34 8.40 6gsuB1 PHE 208 HA 0.03 0.08 0.81 -0.75 4.62 4.78 6gsuB1 PHE 208 HB2 -0.17 0.21 0.03 -0.04 3.15 3.18 6gsuB1 PHE 208 HB3 0.02 -0.18 0.15 -0.04 3.06 3.01 6gsuB1 PHE 208 HD2 0.10 0.13 0.01 -0.04 7.28 7.49 6gsuB1 PHE 208 HE2 0.37 0.00 -0.06 -0.04 7.38 7.65 6gsuB1 PHE 208 HZ 0.13 -0.01 -0.13 -0.04 7.32 7.27 6gsuB1 SER 209 H 0.20 0.04 0.12 -0.55 8.46 8.28 6gsuB1 SER 209 HA -0.13 0.17 0.47 -0.75 4.49 4.24 6gsuB1 SER 209 HB2 -0.30 -0.02 0.18 -0.04 3.95 3.77 6gsuB1 SER 209 HB3 -0.20 0.04 0.11 -0.04 3.93 3.84 6gsuB1 LYS 210 H -0.22 0.11 0.16 -0.55 8.42 7.93 6gsuB1 LYS 210 HA -0.11 0.34 0.49 -0.75 4.32 4.29 6gsuB1 LYS 210 HB2 -0.19 -0.05 0.06 -0.04 1.87 1.64 6gsuB1 LYS 210 HB3 0.10 0.01 0.11 -0.04 1.79 1.96 6gsuB1 LYS 210 HG2 0.01 0.04 0.08 -0.04 1.46 1.55 6gsuB1 LYS 210 HG3 -0.07 -0.04 0.10 -0.04 1.46 1.41 6gsuB1 LYS 210 HD2 0.07 -0.04 0.04 -0.04 1.69 1.72 6gsuB1 LYS 210 HD3 0.21 -0.15 0.06 -0.04 1.68 1.76 6gsuB1 LYS 210 HE2 -0.01 -0.05 0.01 -0.04 2.99 2.90 6gsuB1 LYS 210 HE3 0.04 0.27 -0.17 -0.04 2.99 3.08 6gsuB1 LEU 211 H -0.36 -0.08 -0.23 -0.55 8.37 7.15 6gsuB1 LEU 211 HA -0.26 0.10 0.43 -0.75 4.35 3.86 6gsuB1 LEU 211 HB2 0.12 -0.09 -0.02 -0.04 1.64 1.62 6gsuB1 LEU 211 HB3 0.02 0.07 -0.03 -0.04 1.64 1.65 6gsuB1 LEU 211 HG -0.98 -0.00 -0.02 -0.04 1.64 0.60 6gsuB1 LEU 211 HD13 -0.36 -0.03 0.01 -0.04 0.93 0.51 6gsuB1 LEU 211 HD23 -0.05 0.02 -0.01 -0.04 0.89 0.81 6gsuB1 ALA 212 H -0.41 0.06 -0.39 -0.55 8.40 7.12 6gsuB1 ALA 212 HA -1.00 0.13 0.40 -0.75 4.34 3.11 6gsuB1 ALA 212 HB3 -0.66 -0.01 -0.01 -0.04 1.41 0.68 6gsuB1 GLN 213 H -0.50 0.57 0.26 -0.55 8.47 8.26 6gsuB1 GLN 213 HA -0.24 0.17 0.73 -0.75 4.36 4.26 6gsuB1 GLN 213 HB2 -0.74 0.06 0.10 -0.04 2.15 1.53 6gsuB1 GLN 213 HB3 -0.45 -0.12 0.18 -0.04 2.02 1.58 6gsuB1 GLN 213 HG2 -0.19 0.08 -0.08 -0.04 2.40 2.16 6gsuB1 GLN 213 HG3 -0.02 0.04 -0.01 -0.04 2.39 2.35 6gsuB1 GLN 213 HE21 -0.03 -0.04 -0.01 -0.04 6.97 6.85 6gsuB1 GLN 213 HE22 -0.05 -0.00 -0.14 -0.04 7.69 7.46 6gsuB1 TRP 214 H -0.22 0.22 -0.10 -0.55 7.97 7.32 6gsuB1 TRP 214 HA -0.22 0.09 0.41 -0.75 4.62 4.15 6gsuB1 TRP 214 HB2 -0.48 0.14 0.12 -0.04 3.23 2.96 6gsuB1 TRP 214 HB3 -0.25 -0.04 0.02 -0.04 3.23 2.92 6gsuB1 TRP 214 HD1 -0.02 0.03 0.09 -0.04 7.22 7.28 6gsuB1 TRP 214 HE1 -0.03 0.09 0.02 -0.04 10.20 10.23 6gsuB1 TRP 214 HE3 0.35 -0.05 -0.15 -0.04 7.59 7.71 6gsuB1 TRP 214 HZ2 0.07 0.09 -0.24 -0.04 7.44 7.32 6gsuB1 TRP 214 HZ3 0.19 -0.03 -0.04 -0.04 7.13 7.20 6gsuB1 TRP 214 HH2 0.06 0.05 -0.00 -0.04 7.19 7.26 6gsuB1 SER 215 H -0.86 0.20 0.09 -0.55 8.46 7.34 6gsuB1 SER 215 HA -0.69 0.12 0.37 -0.75 4.49 3.53 6gsuB1 SER 215 HB2 -2.62 0.11 0.04 -0.04 3.95 1.44 6gsuB1 SER 215 HB3 -1.13 0.11 -0.01 -0.04 3.93 2.86 6gsuB1 ASN 216 H -0.26 0.09 -0.24 -0.55 8.53 7.57 6gsuB1 ASN 216 HA -0.12 0.27 0.49 -0.75 4.76 4.64 6gsuB1 ASN 216 HB2 -0.15 0.02 0.08 -0.04 2.88 2.79 6gsuB1 ASN 216 HB3 -0.19 -0.09 -0.27 -0.04 2.79 2.19 6gsuB1 ASN 216 HD21 -0.15 -0.02 -0.41 -0.04 7.03 6.40 6gsuB1 ASN 216 HD22 -0.21 -0.08 -0.93 -0.04 7.74 6.48 6gsuB1 LYS 217 H -0.20 0.19 -0.25 -0.55 8.42 7.61 6gsuB1 LYS 217 HA -0.09 0.21 0.29 -0.75 4.32 3.97 6gsuB1 LYS 217 HB2 -0.07 0.04 0.05 -0.04 1.87 1.85 6gsuB1 LYS 217 HB3 -0.08 0.12 -0.15 -0.04 1.79 1.64 6gsuB1 LYS 217 HG2 -0.11 -0.05 -0.11 -0.04 1.46 1.16 6gsuB1 LYS 217 HG3 -0.12 -0.02 -0.00 -0.04 1.46 1.28 6gsuB1 LYS 217 HD2 -0.06 0.00 -0.01 -0.04 1.69 1.58 6gsuB1 LYS 217 HD3 -0.05 0.03 -0.00 -0.04 1.68 1.61 6gsuB1 LYS 217 HE2 -0.04 0.02 -0.02 -0.04 2.99 2.91 6gsuB1 LYS 217 HE3 -0.06 -0.00 -0.05 -0.04 2.99 2.84