============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. PHE 8 1.000 13.995 -6.047 6.374 -99.200 -91.000 TYR 26 0.840 7.369 17.592 -3.004 -99.200 -91.000 HIS 38 0.900 0.285 13.430 22.729 -99.200 -91.000 TYR 42 0.840 -5.509 9.224 15.445 -99.200 -91.000 PHE 43 1.000 -2.142 8.862 11.332 -99.200 -91.000 TYR 48 0.840 -4.465 4.491 10.634 -99.200 -91.000 HIS 60 0.900 -8.613 13.742 0.013 -99.200 -91.000 PHE 68 1.000 1.130 10.985 8.210 -99.200 -91.000 TRP 75 1.040 7.399 6.819 14.930 -99.200 -91.000 TRP6 75 1.020 8.235 7.335 17.083 -99.200 -91.000 TYR 79 0.840 11.284 -1.681 7.698 -99.200 -91.000 TYR 81 0.840 18.184 2.987 2.407 -99.200 -91.000 PHE 87 1.000 2.178 10.459 1.648 -99.200 -91.000 PHE 98 1.000 1.486 18.267 -3.694 -99.200 -91.000 TYR 101 0.840 8.305 10.955 -11.984 -99.200 -91.000 PHE 112 1.000 -2.966 16.506 -0.916 -99.200 -91.000 HIS 117 0.900 -10.433 18.235 9.583 -99.200 -91.000 HIS 127 0.900 -25.688 40.502 17.115 -99.200 -91.000 PHE 131 1.000 -12.218 38.633 24.945 -99.200 -91.000 HIS 136 0.900 -22.254 32.803 19.503 -99.200 -91.000 TRP 138 1.040 -12.684 26.467 18.544 -99.200 -91.000 TRP6 138 1.020 -10.983 26.395 16.899 -99.200 -91.000 HIS 141 0.900 -12.820 24.956 12.118 -99.200 -91.000 PHE 153 1.000 -0.631 18.857 14.174 -99.200 -91.000 PHE 157 1.000 -4.224 33.355 11.576 -99.200 -91.000 HIS 167 0.900 -11.196 53.919 3.043 -99.200 -91.000 PHE 173 1.000 -13.377 36.432 15.775 -99.200 -91.000 PHE 176 1.000 -3.431 29.699 13.719 -99.200 -91.000 TYR 177 0.840 0.550 26.312 6.988 -99.200 -91.000 PHE 197 1.000 0.427 36.390 11.149 -99.200 -91.000 PHE 209 1.000 -13.768 42.797 1.302 -99.200 -91.000 TYR 210 0.840 -20.614 40.570 -1.965 -99.200 -91.000 HIS 213 0.900 -21.812 50.739 2.104 -99.200 -91.000 TRP 227 1.040 -10.051 34.833 20.032 -99.200 -91.000 TRP6 227 1.020 -10.498 37.086 20.638 -99.200 -91.000 HIS 236 0.900 5.449 29.153 4.626 -99.200 -91.000 PHE 240 1.000 11.268 28.746 -1.398 -99.200 -91.000 TYR 242 0.840 6.295 35.233 -11.095 -99.200 -91.000 TRP 246 1.040 13.983 37.172 -13.629 -99.200 -91.000 TRP6 246 1.020 14.280 35.425 -15.213 -99.200 -91.000 PHE 256 1.000 14.892 28.193 14.133 -99.200 -91.000 TYR 266 0.840 4.541 38.175 19.504 -99.200 -91.000 TYR 277 0.840 3.400 26.718 21.417 -99.200 -91.000 PHE 280 1.000 7.178 18.435 16.583 -99.200 -91.000 HIS 285 0.900 14.743 25.249 -0.850 -99.200 -91.000 TYR 286 0.840 20.348 23.226 3.196 -99.200 -91.000 HIS 293 0.900 18.339 17.573 -1.094 -99.200 -91.000 TYR 294 0.840 11.906 21.718 0.068 -99.200 -91.000 TYR 297 0.840 19.214 20.331 10.330 -99.200 -91.000 TRP 306 1.040 17.790 18.818 18.312 -99.200 -91.000 TRP6 306 1.020 15.896 19.571 17.117 -99.200 -91.000 PHE 307 1.000 19.870 10.990 16.002 -99.200 -91.000 PHE 309 1.000 15.540 11.844 10.538 -99.200 -91.000 HIS 312 0.900 19.923 7.647 0.444 -99.200 -91.000 TYR 328 0.840 9.713 26.877 3.136 -99.200 -91.000 PHE 331 1.000 7.130 20.642 10.837 -99.200 -91.000 TYR 332 0.840 9.027 26.469 17.830 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gfoA1 ILE 762 HA -0.05 0.02 0.18 -0.75 4.18 3.58 2gfoA1 ILE 762 HB 0.06 -0.05 0.05 -0.04 1.89 1.91 2gfoA1 ILE 762 HG12 0.13 0.03 0.00 -0.04 1.49 1.61 2gfoA1 ILE 762 HG13 0.07 0.01 0.03 -0.04 1.21 1.27 2gfoA1 ILE 762 HG23 0.05 0.01 -0.15 -0.04 0.93 0.80 2gfoA1 ILE 762 HD13 0.12 0.01 -0.01 -0.04 0.88 0.96 2gfoA1 ARG 763 H 0.02 0.21 0.11 -0.55 8.46 8.24 2gfoA1 ARG 763 HA 0.01 0.09 0.39 -0.75 4.34 4.07 2gfoA1 ARG 763 HB2 0.02 0.02 0.17 -0.04 1.90 2.07 2gfoA1 ARG 763 HB3 0.01 0.00 0.08 -0.04 1.80 1.85 2gfoA1 ARG 763 HG2 0.02 0.00 0.01 -0.04 1.67 1.66 2gfoA1 ARG 763 HG3 0.03 0.02 0.10 -0.04 1.67 1.77 2gfoA1 ARG 763 HD2 0.02 0.00 0.02 -0.04 3.22 3.23 2gfoA1 ARG 763 HD3 0.03 0.00 0.04 -0.04 3.22 3.25 2gfoA1 ASN 764 H -0.00 0.15 -0.19 -0.55 8.53 7.95 2gfoA1 ASN 764 HA -0.00 0.13 0.44 -0.75 4.76 4.57 2gfoA1 ASN 764 HB2 0.01 0.05 0.03 -0.04 2.88 2.92 2gfoA1 ASN 764 HB3 0.01 -0.03 0.10 -0.04 2.79 2.83 2gfoA1 ASN 764 HD21 0.02 0.02 0.01 -0.04 7.03 7.04 2gfoA1 ASN 764 HD22 0.02 0.06 0.02 -0.04 7.74 7.79 2gfoA1 LEU 765 H -0.07 0.35 -0.42 -0.55 8.37 7.69 2gfoA1 LEU 765 HA -0.06 0.21 0.71 -0.75 4.35 4.45 2gfoA1 LEU 765 HB2 -0.21 0.24 0.06 -0.04 1.64 1.70 2gfoA1 LEU 765 HB3 -0.23 -0.10 0.05 -0.04 1.64 1.33 2gfoA1 LEU 765 HG -0.06 -0.09 -0.08 -0.04 1.64 1.37 2gfoA1 LEU 765 HD13 -0.11 0.02 -0.05 -0.04 0.93 0.75 2gfoA1 LEU 765 HD23 -0.06 0.01 -0.07 -0.04 0.89 0.73 2gfoA1 ASN 766 H -0.06 0.30 -0.33 -0.55 8.53 7.89 2gfoA1 ASN 766 HA -0.04 0.07 0.34 -0.75 4.76 4.37 2gfoA1 ASN 766 HB2 -0.02 -0.01 -0.36 -0.04 2.88 2.45 2gfoA1 ASN 766 HB3 -0.01 -0.03 0.21 -0.04 2.79 2.93 2gfoA1 ASN 766 HD21 0.01 -0.03 0.00 -0.04 7.03 6.97 2gfoA1 ASN 766 HD22 0.01 -0.02 0.01 -0.04 7.74 7.69 2gfoA1 PRO 767 HA -0.32 0.22 0.35 -0.51 4.44 4.19 2gfoA1 PRO 767 HB2 -0.96 -0.02 -0.19 -0.04 2.28 1.08 2gfoA1 PRO 767 HB3 -1.10 -0.01 -0.03 -0.04 2.02 0.84 2gfoA1 PRO 767 HG2 -0.33 -0.03 -0.06 -0.04 2.03 1.57 2gfoA1 PRO 767 HG3 -0.50 0.01 -0.06 -0.04 2.03 1.44 2gfoA1 PRO 767 HD2 -0.11 0.04 0.09 -0.04 3.68 3.66 2gfoA1 PRO 767 HD3 -0.24 0.20 -0.03 -0.04 3.65 3.54 2gfoA1 VAL 768 H -0.39 0.56 0.34 -0.55 8.24 8.20 2gfoA1 VAL 768 HA -0.08 0.12 0.79 -0.75 4.13 4.21 2gfoA1 VAL 768 HB -1.08 -0.06 0.19 -0.04 2.12 1.13 2gfoA1 VAL 768 HG13 -0.16 0.03 -0.02 -0.04 0.97 0.78 2gfoA1 VAL 768 HG23 -0.10 0.02 -0.02 -0.04 0.95 0.82 2gfoA1 PHE 769 H 0.32 0.12 0.08 -0.55 8.34 8.31 2gfoA1 PHE 769 HA 0.12 0.12 0.58 -0.75 4.62 4.69 2gfoA1 PHE 769 HB2 0.01 -0.02 0.09 -0.04 3.15 3.19 2gfoA1 PHE 769 HB3 0.01 0.01 0.18 -0.04 3.06 3.22 2gfoA1 PHE 769 HD2 0.02 0.03 0.02 -0.04 7.28 7.30 2gfoA1 PHE 769 HE2 0.08 0.02 -0.05 -0.04 7.38 7.38 2gfoA1 PHE 769 HZ 0.11 -0.01 -0.06 -0.04 7.32 7.32 2gfoA1 GLY 770 H 0.16 0.40 0.32 -0.55 8.43 8.77 2gfoA1 GLY 770 HA2 0.05 0.03 0.31 -0.51 4.01 3.89 2gfoA1 GLY 770 HA3 0.05 0.08 0.62 -0.51 4.01 4.24 2gfoA1 GLY 771 H -0.02 0.20 -0.47 -0.55 8.43 7.59 2gfoA1 GLY 771 HA2 -0.02 0.11 0.15 -0.51 4.01 3.73 2gfoA1 GLY 771 HA3 -0.06 0.03 -0.23 -0.51 4.01 3.24 2gfoA1 SER 772 H -0.06 0.22 0.13 -0.55 8.46 8.20 2gfoA1 SER 772 HA -0.04 0.13 0.73 -0.75 4.49 4.55 2gfoA1 SER 772 HB2 -0.12 0.08 0.10 -0.04 3.95 3.97 2gfoA1 SER 772 HB3 -0.09 -0.05 0.05 -0.04 3.93 3.79 2gfoA1 GLY 773 H -0.11 0.11 -0.04 -0.55 8.43 7.85 2gfoA1 GLY 773 HA2 -0.09 0.09 0.25 -0.51 4.01 3.76 2gfoA1 GLY 773 HA3 -0.11 0.16 0.67 -0.51 4.01 4.22 2gfoA1 PRO 774 HA -0.23 0.02 0.33 -0.51 4.44 4.05 2gfoA1 PRO 774 HB2 -0.18 -0.10 0.07 -0.04 2.28 2.02 2gfoA1 PRO 774 HB3 0.10 0.19 0.14 -0.04 2.02 2.41 2gfoA1 PRO 774 HG2 0.05 -0.03 0.07 -0.04 2.03 2.08 2gfoA1 PRO 774 HG3 0.02 0.22 0.00 -0.04 2.03 2.23 2gfoA1 PRO 774 HD2 -0.08 0.06 0.16 -0.04 3.68 3.78 2gfoA1 PRO 774 HD3 -0.06 0.14 0.18 -0.04 3.65 3.87 2gfoA1 ALA 775 H -0.57 0.52 0.30 -0.55 8.40 8.10 2gfoA1 ALA 775 HA -0.62 0.03 0.24 -0.75 4.34 3.23 2gfoA1 ALA 775 HB3 -1.32 0.03 -0.04 -0.04 1.41 0.04 2gfoA1 LEU 776 H -0.24 0.44 -0.34 -0.55 8.37 7.68 2gfoA1 LEU 776 HA -0.01 0.17 0.74 -0.75 4.35 4.49 2gfoA1 LEU 776 HB2 -0.21 -0.01 -0.01 -0.04 1.64 1.37 2gfoA1 LEU 776 HB3 -0.31 -0.06 0.11 -0.04 1.64 1.34 2gfoA1 LEU 776 HG -0.36 0.16 -0.43 -0.04 1.64 0.97 2gfoA1 LEU 776 HD13 -0.37 -0.03 -0.21 -0.04 0.93 0.28 2gfoA1 LEU 776 HD23 -0.96 0.01 -0.07 -0.04 0.89 -0.18 2gfoA1 THR 777 H 0.04 0.15 -0.27 -0.55 8.28 7.65 2gfoA1 THR 777 HA 0.06 0.28 0.68 -0.75 4.39 4.65 2gfoA1 THR 777 HB -0.03 -0.09 0.09 -0.04 4.32 4.25 2gfoA1 THR 777 HG23 0.08 0.02 -0.36 -0.04 1.22 0.92 2gfoA1 GLY 778 H 0.18 0.67 0.33 -0.55 8.43 9.06 2gfoA1 GLY 778 HA2 0.21 0.10 0.43 -0.51 4.01 4.25 2gfoA1 GLY 778 HA3 0.16 0.10 0.30 -0.51 4.01 4.07 2gfoA1 LEU 779 H 0.10 0.51 -0.07 -0.55 8.37 8.36 2gfoA1 LEU 779 HA 0.05 0.27 0.90 -0.75 4.35 4.83 2gfoA1 LEU 779 HB2 0.01 -0.07 0.05 -0.04 1.64 1.59 2gfoA1 LEU 779 HB3 -0.01 0.05 -0.04 -0.04 1.64 1.60 2gfoA1 LEU 779 HG -0.02 0.07 -0.37 -0.04 1.64 1.28 2gfoA1 LEU 779 HD13 -0.11 -0.01 -0.04 -0.04 0.93 0.73 2gfoA1 LEU 779 HD23 -0.08 -0.00 -0.08 -0.04 0.89 0.69 2gfoA1 ARG 780 H 0.05 0.65 0.24 -0.55 8.46 8.85 2gfoA1 ARG 780 HA 0.01 -0.08 0.44 -0.75 4.34 3.96 2gfoA1 ARG 780 HB2 0.02 -0.02 0.04 -0.04 1.90 1.90 2gfoA1 ARG 780 HB3 -0.02 0.10 -0.08 -0.04 1.80 1.76 2gfoA1 ARG 780 HG2 -0.21 -0.07 -0.04 -0.04 1.67 1.31 2gfoA1 ARG 780 HG3 0.11 0.08 -0.20 -0.04 1.67 1.62 2gfoA1 ARG 780 HD2 0.02 -0.00 -0.08 -0.04 3.22 3.12 2gfoA1 ARG 780 HD3 -0.07 -0.03 -0.03 -0.04 3.22 3.06 2gfoA1 ASN 781 H 0.07 0.06 0.21 -0.55 8.53 8.32 2gfoA1 ASN 781 HA 0.05 0.10 0.57 -0.75 4.76 4.72 2gfoA1 ASN 781 HB2 0.11 0.05 0.18 -0.04 2.88 3.19 2gfoA1 ASN 781 HB3 0.07 0.04 0.11 -0.04 2.79 2.98 2gfoA1 ASN 781 HD21 0.19 -0.08 0.06 -0.04 7.03 7.17 2gfoA1 ASN 781 HD22 0.20 0.12 0.06 -0.04 7.74 8.08 2gfoA1 LEU 782 H 0.05 0.12 0.06 -0.55 8.37 8.05 2gfoA1 LEU 782 HA 0.07 0.23 0.82 -0.75 4.35 4.72 2gfoA1 LEU 782 HB2 0.03 0.05 0.03 -0.04 1.64 1.71 2gfoA1 LEU 782 HB3 0.07 0.03 0.13 -0.04 1.64 1.83 2gfoA1 LEU 782 HG 0.03 0.08 -0.31 -0.04 1.64 1.40 2gfoA1 LEU 782 HD13 0.02 -0.02 -0.19 -0.04 0.93 0.70 2gfoA1 LEU 782 HD23 0.04 0.00 -0.15 -0.04 0.89 0.74 2gfoA1 GLY 783 H 0.11 -0.10 -0.25 -0.55 8.43 7.64 2gfoA1 GLY 783 HA2 0.15 -0.02 0.36 -0.51 4.01 3.98 2gfoA1 GLY 783 HA3 0.31 0.30 0.93 -0.51 4.01 5.04 2gfoA1 ASN 784 H 0.14 0.07 0.13 -0.55 8.53 8.32 2gfoA1 ASN 784 HA 0.19 -0.05 0.35 -0.75 4.76 4.49 2gfoA1 ASN 784 HB2 0.18 0.53 -0.38 -0.04 2.88 3.17 2gfoA1 ASN 784 HB3 0.19 -0.11 -0.05 -0.04 2.79 2.78 2gfoA1 ASN 784 HD21 0.09 -0.07 0.04 -0.04 7.03 7.05 2gfoA1 ASN 784 HD22 0.14 0.70 0.07 -0.04 7.74 8.62 2gfoA1 THR 785 H 0.12 -0.09 -0.24 -0.55 8.28 7.52 2gfoA1 THR 785 HA 0.06 0.32 0.71 -0.75 4.39 4.73 2gfoA1 THR 785 HB -0.18 0.08 0.15 -0.04 4.32 4.33 2gfoA1 THR 785 HG23 0.04 0.08 -0.23 -0.04 1.22 1.07 2gfoA1 CYS 786 H 0.18 0.09 -0.33 -0.55 8.50 7.89 2gfoA1 CYS 786 HA 0.02 0.13 0.37 -0.75 4.58 4.36 2gfoA1 CYS 786 HB2 -0.02 0.24 0.20 -0.04 2.97 3.35 2gfoA1 CYS 786 HB3 0.17 -0.01 0.15 -0.04 2.97 3.24 2gfoA1 TYR 787 H 0.24 0.14 -0.30 -0.55 8.29 7.82 2gfoA1 TYR 787 HA -0.91 0.03 0.27 -0.75 4.56 3.19 2gfoA1 TYR 787 HB2 -0.48 -0.11 -0.03 -0.04 3.06 2.40 2gfoA1 TYR 787 HB3 -0.11 0.04 0.09 -0.04 2.98 2.96 2gfoA1 TYR 787 HD2 -0.02 -0.02 0.01 -0.04 7.15 7.08 2gfoA1 TYR 787 HE2 -0.08 0.09 -0.08 -0.04 6.85 6.74 2gfoA1 ASN 789 HA -0.11 -0.06 0.28 -0.75 4.76 4.12 2gfoA1 ASN 789 HB2 -0.03 -0.04 0.09 -0.04 2.88 2.86 2gfoA1 ASN 789 HB3 -0.01 -0.00 -0.03 -0.04 2.79 2.71 2gfoA1 ASN 789 HD21 0.02 0.18 -0.55 -0.04 7.03 6.63 2gfoA1 ASN 789 HD22 0.04 -0.14 -0.16 -0.04 7.74 7.44 2gfoA1 SER 790 H -0.08 0.67 -0.53 -0.55 8.46 7.97 2gfoA1 SER 790 HA -0.02 0.04 0.20 -0.75 4.49 3.96 2gfoA1 SER 790 HB2 0.05 -0.07 -0.03 -0.04 3.95 3.87 2gfoA1 SER 790 HB3 0.08 -0.01 -0.16 -0.04 3.93 3.79 2gfoA1 ILE 791 H -0.09 0.37 0.15 -0.55 8.25 8.13 2gfoA1 ILE 791 HA -0.01 0.02 0.43 -0.75 4.18 3.87 2gfoA1 ILE 791 HB -0.05 0.05 0.06 -0.04 1.89 1.91 2gfoA1 ILE 791 HG12 -0.03 0.14 0.11 -0.04 1.49 1.67 2gfoA1 ILE 791 HG13 0.01 0.04 0.05 -0.04 1.21 1.28 2gfoA1 ILE 791 HG23 0.04 -0.00 -0.18 -0.04 0.93 0.75 2gfoA1 ILE 791 HD13 0.14 -0.03 -0.06 -0.04 0.88 0.90 2gfoA1 LEU 792 H -0.11 0.15 -0.21 -0.55 8.37 7.66 2gfoA1 LEU 792 HA -0.04 0.02 0.34 -0.75 4.35 3.92 2gfoA1 LEU 792 HB2 -0.17 0.12 0.05 -0.04 1.64 1.60 2gfoA1 LEU 792 HB3 -0.24 0.02 -0.08 -0.04 1.64 1.30 2gfoA1 LEU 792 HG -0.18 -0.04 -0.04 -0.04 1.64 1.34 2gfoA1 LEU 792 HD13 -0.37 0.01 -0.02 -0.04 0.93 0.51 2gfoA1 LEU 792 HD23 -0.52 -0.00 -0.05 -0.04 0.89 0.28 2gfoA1 GLN 793 H -0.16 0.56 -0.19 -0.55 8.47 8.13 2gfoA1 GLN 793 HA -0.29 0.06 0.48 -0.75 4.36 3.85 2gfoA1 GLN 793 HB2 -0.21 0.06 0.07 -0.04 2.15 2.04 2gfoA1 GLN 793 HB3 -0.61 -0.03 -0.09 -0.04 2.02 1.26 2gfoA1 GLN 793 HG2 -0.14 0.15 0.03 -0.04 2.40 2.40 2gfoA1 GLN 793 HG3 -0.08 -0.06 -0.05 -0.04 2.39 2.16 2gfoA1 GLN 793 HE21 0.06 0.52 0.08 -0.04 6.97 7.59 2gfoA1 GLN 793 HE22 0.06 -0.11 -0.04 -0.04 7.69 7.55 2gfoA1 CYS 794 H -0.24 0.50 -0.16 -0.55 8.50 8.05 2gfoA1 CYS 794 HA -0.33 0.03 0.36 -0.75 4.58 3.89 2gfoA1 CYS 794 HB2 -0.79 0.07 0.12 -0.04 2.97 2.33 2gfoA1 CYS 794 HB3 -2.35 -0.07 -0.08 -0.04 2.97 0.43 2gfoA1 LEU 795 H -0.11 0.55 -0.19 -0.55 8.37 8.07 2gfoA1 LEU 795 HA 0.20 0.01 0.27 -0.75 4.35 4.08 2gfoA1 LEU 795 HB2 0.18 0.09 0.03 -0.04 1.64 1.90 2gfoA1 LEU 795 HB3 0.28 -0.06 -0.08 -0.04 1.64 1.74 2gfoA1 LEU 795 HG 0.10 0.06 -0.02 -0.04 1.64 1.74 2gfoA1 LEU 795 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.75 2gfoA1 LEU 795 HD23 0.19 -0.01 -0.09 -0.04 0.89 0.94 2gfoA1 CYS 796 H -0.02 0.57 -0.21 -0.55 8.50 8.29 2gfoA1 CYS 796 HA 0.14 0.03 0.51 -0.75 4.58 4.50 2gfoA1 CYS 796 HB2 -0.10 0.10 0.11 -0.04 2.97 3.04 2gfoA1 CYS 796 HB3 0.11 -0.08 0.05 -0.04 2.97 3.01 2gfoA1 ASN 797 H 0.07 0.34 -0.64 -0.55 8.53 7.76 2gfoA1 ASN 797 HA 0.27 0.15 0.84 -0.75 4.76 5.26 2gfoA1 ASN 797 HB2 0.10 0.12 0.06 -0.04 2.88 3.12 2gfoA1 ASN 797 HB3 0.14 -0.02 0.15 -0.04 2.79 3.02 2gfoA1 ASN 797 HD21 -0.40 -0.01 -0.08 -0.04 7.03 6.50 2gfoA1 ASN 797 HD22 -0.23 0.47 -0.01 -0.04 7.74 7.93 2gfoA1 ALA 798 H 0.15 0.47 -0.37 -0.55 8.40 8.10 2gfoA1 ALA 798 HA -0.98 0.12 0.63 -0.75 4.34 3.36 2gfoA1 ALA 798 HB3 0.27 0.00 0.11 -0.04 1.41 1.75 2gfoA1 PRO 799 HA -0.14 0.11 0.16 -0.51 4.44 4.06 2gfoA1 PRO 799 HB2 -0.30 -0.06 0.08 -0.04 2.28 1.95 2gfoA1 PRO 799 HB3 -0.21 0.04 0.06 -0.04 2.02 1.87 2gfoA1 PRO 799 HG2 -0.17 0.04 0.11 -0.04 2.03 1.97 2gfoA1 PRO 799 HG3 -0.14 0.12 0.12 -0.04 2.03 2.09 2gfoA1 PRO 799 HD2 -0.46 -0.01 0.20 -0.04 3.68 3.37 2gfoA1 PRO 799 HD3 -0.74 0.43 0.41 -0.04 3.65 3.72 2gfoA1 HIS 800 H -0.04 0.13 -0.12 -0.55 8.41 7.83 2gfoA1 HIS 800 HA -0.05 0.12 0.52 -0.75 4.63 4.47 2gfoA1 HIS 800 HB2 -0.06 0.01 0.05 -0.04 3.26 3.22 2gfoA1 HIS 800 HB3 -0.03 0.02 0.00 -0.04 3.20 3.15 2gfoA1 HIS 800 HD2 -0.06 -0.01 0.02 -0.04 6.97 6.87 2gfoA1 HIS 800 HE1 -0.03 0.02 -0.02 -0.04 7.75 7.68 2gfoA1 LEU 801 H 0.14 0.14 -0.21 -0.55 8.37 7.90 2gfoA1 LEU 801 HA 0.27 0.01 0.44 -0.75 4.35 4.32 2gfoA1 LEU 801 HB2 0.40 -0.06 0.04 -0.04 1.64 1.97 2gfoA1 LEU 801 HB3 0.30 0.23 0.05 -0.04 1.64 2.18 2gfoA1 LEU 801 HG 0.55 0.02 -0.16 -0.04 1.64 2.01 2gfoA1 LEU 801 HD13 0.43 -0.02 -0.06 -0.04 0.93 1.23 2gfoA1 LEU 801 HD23 0.25 0.03 -0.08 -0.04 0.89 1.05 2gfoA1 ALA 802 H 0.04 0.64 -0.16 -0.55 8.40 8.37 2gfoA1 ALA 802 HA -0.02 0.04 0.46 -0.75 4.34 4.07 2gfoA1 ALA 802 HB3 -0.49 0.07 -0.00 -0.04 1.41 0.94 2gfoA1 ASP 803 H -0.18 0.49 -0.14 -0.55 8.40 8.02 2gfoA1 ASP 803 HA -0.24 0.03 0.42 -0.75 4.63 4.09 2gfoA1 ASP 803 HB2 -0.21 0.09 0.13 -0.04 2.71 2.67 2gfoA1 ASP 803 HB3 -0.04 0.05 0.14 -0.04 2.70 2.82 2gfoA1 TYR 804 H 0.17 0.50 -0.25 -0.55 8.29 8.17 2gfoA1 TYR 804 HA -0.05 -0.00 0.31 -0.75 4.56 4.07 2gfoA1 TYR 804 HB2 -0.00 0.04 0.11 -0.04 3.06 3.17 2gfoA1 TYR 804 HB3 -0.01 0.15 0.17 -0.04 2.98 3.24 2gfoA1 TYR 804 HD2 -0.54 0.06 -0.08 -0.04 7.15 6.55 2gfoA1 TYR 804 HE2 -0.22 0.03 -0.09 -0.04 6.85 6.53 2gfoA1 PHE 805 H 0.31 0.52 -0.17 -0.55 8.34 8.45 2gfoA1 PHE 805 HA 0.20 -0.11 0.52 -0.75 4.62 4.47 2gfoA1 PHE 805 HB2 0.02 0.14 0.16 -0.04 3.15 3.42 2gfoA1 PHE 805 HB3 -0.05 0.08 0.06 -0.04 3.06 3.11 2gfoA1 PHE 805 HD2 -0.26 0.20 0.03 -0.04 7.28 7.21 2gfoA1 PHE 805 HE2 -0.04 -0.03 -0.04 -0.04 7.38 7.23 2gfoA1 PHE 805 HZ 0.13 -0.05 -0.06 -0.04 7.32 7.29 2gfoA1 ASN 806 H 0.01 0.75 -0.00 -0.55 8.53 8.73 2gfoA1 ASN 806 HA 0.04 0.08 0.36 -0.75 4.76 4.48 2gfoA1 ASN 806 HB2 -0.23 0.10 0.15 -0.04 2.88 2.86 2gfoA1 ASN 806 HB3 -0.11 -0.06 -0.06 -0.04 2.79 2.52 2gfoA1 ASN 806 HD21 -0.79 -0.09 -0.01 -0.04 7.03 6.10 2gfoA1 ASN 806 HD22 -0.94 -0.01 -0.15 -0.04 7.74 6.60 2gfoA1 ARG 807 H -0.05 0.54 -0.22 -0.55 8.46 8.17 2gfoA1 ARG 807 HA -0.05 0.11 0.67 -0.75 4.34 4.32 2gfoA1 ARG 807 HB2 -0.07 0.11 0.09 -0.04 1.90 1.99 2gfoA1 ARG 807 HB3 -0.07 -0.07 0.15 -0.04 1.80 1.78 2gfoA1 ARG 807 HG2 -0.05 -0.03 0.04 -0.04 1.67 1.59 2gfoA1 ARG 807 HG3 -0.07 -0.00 -0.03 -0.04 1.67 1.54 2gfoA1 ARG 807 HD2 -0.04 -0.04 -0.01 -0.04 3.22 3.09 2gfoA1 ARG 807 HD3 -0.04 0.02 -0.03 -0.04 3.22 3.13 2gfoA1 ASN 808 H 0.00 0.46 -0.61 -0.55 8.53 7.84 2gfoA1 ASN 808 HA -0.14 0.08 0.36 -0.75 4.76 4.30 2gfoA1 ASN 808 HB2 -0.12 0.23 -0.16 -0.04 2.88 2.79 2gfoA1 ASN 808 HB3 -0.24 -0.14 0.25 -0.04 2.79 2.62 2gfoA1 ASN 808 HD21 0.00 -0.01 -0.03 -0.04 7.03 6.95 2gfoA1 ASN 808 HD22 -0.04 0.01 -0.18 -0.04 7.74 7.49 2gfoA1 CYS 809 H -0.35 0.64 0.00 -0.55 8.50 8.24 2gfoA1 CYS 809 HA -0.27 0.10 0.27 -0.75 4.58 3.93 2gfoA1 CYS 809 HB2 -0.99 -0.02 0.02 -0.04 2.97 1.94 2gfoA1 CYS 809 HB3 -0.23 -0.05 0.07 -0.04 2.97 2.72 2gfoA1 TYR 810 H -0.44 0.16 -0.28 -0.55 8.29 7.19 2gfoA1 TYR 810 HA -0.30 0.08 0.34 -0.75 4.56 3.92 2gfoA1 TYR 810 HB2 -0.03 -0.01 -0.04 -0.04 3.06 2.93 2gfoA1 TYR 810 HB3 -0.70 0.00 -0.03 -0.04 2.98 2.21 2gfoA1 TYR 810 HD2 -0.16 -0.02 -0.14 -0.04 7.15 6.78 2gfoA1 TYR 810 HE2 0.11 0.13 0.01 -0.04 6.85 7.05 2gfoA1 GLN 811 H -0.72 0.30 -0.32 -0.55 8.47 7.18 2gfoA1 GLN 811 HA -0.14 0.03 0.33 -0.75 4.36 3.84 2gfoA1 GLN 811 HB2 -0.19 0.03 -0.03 -0.04 2.15 1.92 2gfoA1 GLN 811 HB3 -0.20 -0.02 0.07 -0.04 2.02 1.84 2gfoA1 GLN 811 HG2 -0.77 -0.03 0.06 -0.04 2.40 1.62 2gfoA1 GLN 811 HG3 -0.33 0.08 0.10 -0.04 2.39 2.21 2gfoA1 GLN 811 HE21 -0.10 -0.00 -0.00 -0.04 6.97 6.83 2gfoA1 GLN 811 HE22 -0.18 -0.01 0.02 -0.04 7.69 7.47 2gfoA1 ASP 812 H -0.16 0.21 -0.19 -0.55 8.40 7.70 2gfoA1 ASP 812 HA -0.05 0.06 0.49 -0.75 4.63 4.38 2gfoA1 ASP 812 HB2 -0.07 0.12 0.07 -0.04 2.71 2.78 2gfoA1 ASP 812 HB3 -0.04 -0.01 0.03 -0.04 2.70 2.64 2gfoA1 ASP 813 H -0.01 0.22 -0.47 -0.55 8.40 7.59 2gfoA1 ASP 813 HA 0.02 0.15 0.66 -0.75 4.63 4.71 2gfoA1 ASP 813 HB2 0.16 -0.02 0.10 -0.04 2.71 2.91 2gfoA1 ASP 813 HB3 0.10 0.04 0.14 -0.04 2.70 2.95 2gfoA1 ILE 814 H 0.04 0.24 -0.20 -0.55 8.25 7.78 2gfoA1 ILE 814 HA 0.07 0.20 0.52 -0.75 4.18 4.22 2gfoA1 ILE 814 HB 0.06 0.11 0.15 -0.04 1.89 2.17 2gfoA1 ILE 814 HG12 0.16 -0.10 0.01 -0.04 1.49 1.51 2gfoA1 ILE 814 HG13 0.19 0.15 -0.03 -0.04 1.21 1.48 2gfoA1 ILE 814 HG23 0.06 -0.05 -0.23 -0.04 0.93 0.67 2gfoA1 ILE 814 HD13 0.26 -0.04 -0.06 -0.04 0.88 1.00 2gfoA1 ASN 815 H 0.01 0.62 0.30 -0.55 8.53 8.92 2gfoA1 ASN 815 HA -0.01 0.09 0.77 -0.75 4.76 4.86 2gfoA1 ASN 815 HB2 -0.03 0.27 0.01 -0.04 2.88 3.09 2gfoA1 ASN 815 HB3 -0.05 -0.04 0.26 -0.04 2.79 2.92 2gfoA1 ASN 815 HD21 -0.04 -0.07 0.02 -0.04 7.03 6.90 2gfoA1 ASN 815 HD22 -0.04 0.37 0.19 -0.04 7.74 8.21 2gfoA1 ARG 816 H 0.00 0.28 0.09 -0.55 8.46 8.28 2gfoA1 ARG 816 HA 0.01 -0.02 0.37 -0.75 4.34 3.95 2gfoA1 ARG 816 HB2 0.01 0.04 0.10 -0.04 1.90 2.01 2gfoA1 ARG 816 HB3 0.01 0.01 0.00 -0.04 1.80 1.78 2gfoA1 ARG 816 HG2 0.02 0.01 0.04 -0.04 1.67 1.70 2gfoA1 ARG 816 HG3 0.03 -0.01 -0.19 -0.04 1.67 1.46 2gfoA1 ARG 816 HD2 0.01 -0.03 0.01 -0.04 3.22 3.17 2gfoA1 ARG 816 HD3 0.03 0.01 0.02 -0.04 3.22 3.23 2gfoA1 SER 817 H -0.01 0.09 -0.13 -0.55 8.46 7.86 2gfoA1 SER 817 HA -0.01 0.17 0.49 -0.75 4.49 4.38 2gfoA1 SER 817 HB2 -0.02 0.00 0.11 -0.04 3.95 4.00 2gfoA1 SER 817 HB3 -0.01 -0.01 0.04 -0.04 3.93 3.91 2gfoA1 ASN 818 H -0.04 0.19 -0.39 -0.55 8.53 7.74 2gfoA1 ASN 818 HA -0.05 0.02 0.53 -0.75 4.76 4.50 2gfoA1 ASN 818 HB2 -0.07 0.11 0.15 -0.04 2.88 3.03 2gfoA1 ASN 818 HB3 -0.08 0.10 0.22 -0.04 2.79 2.99 2gfoA1 ASN 818 HD21 -0.16 -0.07 0.03 -0.04 7.03 6.79 2gfoA1 ASN 818 HD22 -0.14 0.43 0.22 -0.04 7.74 8.20 2gfoA1 LEU 819 H -0.04 0.18 0.28 -0.55 8.37 8.24 2gfoA1 LEU 819 HA -0.04 0.13 0.36 -0.75 4.35 4.05 2gfoA1 LEU 819 HB2 -0.03 -0.03 0.11 -0.04 1.64 1.65 2gfoA1 LEU 819 HB3 -0.02 0.01 0.12 -0.04 1.64 1.71 2gfoA1 LEU 819 HG -0.03 0.15 0.17 -0.04 1.64 1.90 2gfoA1 LEU 819 HD13 -0.02 -0.01 0.06 -0.04 0.93 0.92 2gfoA1 LEU 819 HD23 -0.01 -0.01 0.04 -0.04 0.89 0.87 2gfoA1 LEU 820 H -0.08 0.02 -0.25 -0.55 8.37 7.52 2gfoA1 LEU 820 HA -0.08 0.16 0.77 -0.75 4.35 4.45 2gfoA1 LEU 820 HB2 -0.07 -0.04 0.07 -0.04 1.64 1.56 2gfoA1 LEU 820 HB3 -0.08 0.01 0.05 -0.04 1.64 1.57 2gfoA1 LEU 820 HG -0.02 0.01 0.06 -0.04 1.64 1.66 2gfoA1 LEU 820 HD13 -0.02 0.01 -0.08 -0.04 0.93 0.80 2gfoA1 LEU 820 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 2gfoA1 GLY 821 H -0.14 0.48 -0.38 -0.55 8.43 7.83 2gfoA1 GLY 821 HA2 -0.36 0.03 0.38 -0.51 4.01 3.55 2gfoA1 GLY 821 HA3 -0.17 0.10 0.25 -0.51 4.01 3.68 2gfoA1 HIS 822 H -0.07 0.01 0.09 -0.55 8.41 7.88 2gfoA1 HIS 822 HA 0.02 0.33 0.79 -0.75 4.63 5.01 2gfoA1 HIS 822 HB2 0.01 -0.24 0.11 -0.04 3.26 3.10 2gfoA1 HIS 822 HB3 0.03 0.04 0.16 -0.04 3.20 3.38 2gfoA1 HIS 822 HD2 0.05 0.06 -0.07 -0.04 6.97 6.96 2gfoA1 HIS 822 HE1 -0.15 0.03 -0.04 -0.04 7.75 7.55 2gfoA1 LYS 823 H 0.00 0.31 -0.11 -0.55 8.42 8.08 2gfoA1 LYS 823 HA 0.02 0.16 0.35 -0.75 4.32 4.10 2gfoA1 LYS 823 HB2 0.05 0.09 -0.02 -0.04 1.87 1.95 2gfoA1 LYS 823 HB3 0.04 -0.02 0.24 -0.04 1.79 2.01 2gfoA1 LYS 823 HG2 0.02 0.05 0.06 -0.04 1.46 1.55 2gfoA1 LYS 823 HG3 0.02 0.06 -0.03 -0.04 1.46 1.46 2gfoA1 LYS 823 HD2 0.04 -0.00 -0.12 -0.04 1.69 1.57 2gfoA1 LYS 823 HD3 0.03 -0.04 -0.02 -0.04 1.68 1.62 2gfoA1 LYS 823 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 2gfoA1 LYS 823 HE3 0.02 0.06 -0.05 -0.04 2.99 2.98 2gfoA1 GLY 824 H 0.07 -0.02 -0.26 -0.55 8.43 7.67 2gfoA1 GLY 824 HA2 0.10 0.02 0.31 -0.51 4.01 3.93 2gfoA1 GLY 824 HA3 0.09 0.24 0.62 -0.51 4.01 4.45 2gfoA1 GLU 825 H 0.10 0.54 -0.32 -0.55 8.60 8.37 2gfoA1 GLU 825 HA 0.09 0.06 0.13 -0.75 4.29 3.82 2gfoA1 GLU 825 HB2 0.08 0.11 0.14 -0.04 2.09 2.38 2gfoA1 GLU 825 HB3 0.05 -0.04 -0.02 -0.04 1.99 1.94 2gfoA1 GLU 825 HG2 0.06 -0.05 -0.00 -0.04 2.34 2.30 2gfoA1 GLU 825 HG3 0.07 0.10 0.02 -0.04 2.34 2.49 2gfoA1 VAL 826 H 0.09 0.09 -0.14 -0.55 8.24 7.73 2gfoA1 VAL 826 HA 0.05 0.11 0.42 -0.75 4.13 3.95 2gfoA1 VAL 826 HB 0.04 -0.00 -0.06 -0.04 2.12 2.05 2gfoA1 VAL 826 HG13 -0.04 0.02 -0.20 -0.04 0.97 0.70 2gfoA1 VAL 826 HG23 -0.16 0.02 -0.05 -0.04 0.95 0.72 2gfoA1 ALA 827 H 0.12 0.06 -0.21 -0.55 8.40 7.82 2gfoA1 ALA 827 HA 0.18 0.04 0.38 -0.75 4.34 4.19 2gfoA1 ALA 827 HB3 0.23 0.04 0.01 -0.04 1.41 1.65 2gfoA1 GLU 828 H 0.16 0.65 -0.17 -0.55 8.60 8.69 2gfoA1 GLU 828 HA 0.25 0.02 0.30 -0.75 4.29 4.10 2gfoA1 GLU 828 HB2 0.14 0.07 0.05 -0.04 2.09 2.31 2gfoA1 GLU 828 HB3 0.15 -0.04 -0.05 -0.04 1.99 2.01 2gfoA1 GLU 828 HG2 0.24 -0.03 -0.01 -0.04 2.34 2.50 2gfoA1 GLU 828 HG3 0.26 -0.01 -0.02 -0.04 2.34 2.53 2gfoA1 GLU 829 H 0.14 0.58 -0.09 -0.55 8.60 8.68 2gfoA1 GLU 829 HA 0.12 0.03 0.53 -0.75 4.29 4.21 2gfoA1 GLU 829 HB2 0.24 0.09 0.09 -0.04 2.09 2.47 2gfoA1 GLU 829 HB3 0.27 -0.15 -0.04 -0.04 1.99 2.02 2gfoA1 GLU 829 HG2 0.09 0.17 0.06 -0.04 2.34 2.62 2gfoA1 GLU 829 HG3 0.06 0.01 -0.06 -0.04 2.34 2.31 2gfoA1 PHE 830 H 0.27 0.73 -0.08 -0.55 8.34 8.70 2gfoA1 PHE 830 HA -0.23 -0.02 0.58 -0.75 4.62 4.20 2gfoA1 PHE 830 HB2 0.04 -0.00 0.06 -0.04 3.15 3.21 2gfoA1 PHE 830 HB3 -0.29 0.05 0.09 -0.04 3.06 2.87 2gfoA1 PHE 830 HD2 -1.07 -0.00 -0.11 -0.04 7.28 6.05 2gfoA1 PHE 830 HE2 -0.44 -0.02 -0.11 -0.04 7.38 6.77 2gfoA1 PHE 830 HZ -0.15 0.00 -0.20 -0.04 7.32 6.93 2gfoA1 GLY 831 H -0.10 0.55 -0.23 -0.55 8.43 8.11 2gfoA1 GLY 831 HA2 -0.25 0.00 0.38 -0.51 4.01 3.63 2gfoA1 GLY 831 HA3 -0.17 0.01 0.27 -0.51 4.01 3.62 2gfoA1 ILE 832 H -0.00 0.31 -0.21 -0.55 8.25 7.79 2gfoA1 ILE 832 HA 0.04 0.04 0.47 -0.75 4.18 3.97 2gfoA1 ILE 832 HB 0.03 0.06 0.15 -0.04 1.89 2.09 2gfoA1 ILE 832 HG12 0.07 -0.03 0.02 -0.04 1.49 1.52 2gfoA1 ILE 832 HG13 0.10 0.16 0.08 -0.04 1.21 1.51 2gfoA1 ILE 832 HG23 0.01 -0.03 -0.12 -0.04 0.93 0.75 2gfoA1 ILE 832 HD13 0.07 -0.04 -0.04 -0.04 0.88 0.83 2gfoA1 ILE 833 H -0.17 0.37 -0.23 -0.55 8.25 7.68 2gfoA1 ILE 833 HA -0.13 -0.05 0.20 -0.75 4.18 3.44 2gfoA1 ILE 833 HB -0.52 0.22 0.13 -0.04 1.89 1.68 2gfoA1 ILE 833 HG12 -0.17 0.20 0.07 -0.04 1.49 1.54 2gfoA1 ILE 833 HG13 -0.45 -0.05 0.01 -0.04 1.21 0.68 2gfoA1 ILE 833 HG23 -0.30 -0.02 0.01 -0.04 0.93 0.58 2gfoA1 ILE 833 HD13 -0.11 -0.05 -0.08 -0.04 0.88 0.61 2gfoA1 LYS 835 HA 0.12 -0.10 0.35 -0.75 4.32 3.93 2gfoA1 LYS 835 HB2 0.06 0.11 0.14 -0.04 1.87 2.14 2gfoA1 LYS 835 HB3 0.08 -0.10 -0.02 -0.04 1.79 1.71 2gfoA1 LYS 835 HG2 0.08 -0.06 0.09 -0.04 1.46 1.53 2gfoA1 LYS 835 HG3 0.11 0.13 0.06 -0.04 1.46 1.71 2gfoA1 LYS 835 HD2 0.11 -0.05 -0.01 -0.04 1.69 1.69 2gfoA1 LYS 835 HD3 0.09 -0.02 0.03 -0.04 1.68 1.73 2gfoA1 LYS 835 HE2 0.18 0.07 0.06 -0.04 2.99 3.25 2gfoA1 LYS 835 HE3 0.31 0.01 -0.03 -0.04 2.99 3.24 2gfoA1 ALA 836 H 0.04 0.74 -0.63 -0.55 8.40 8.00 2gfoA1 ALA 836 HA 0.20 -0.05 0.41 -0.75 4.34 4.15 2gfoA1 ALA 836 HB3 0.04 -0.00 0.05 -0.04 1.41 1.46 2gfoA1 LEU 837 H 0.02 0.79 0.24 -0.55 8.37 8.87 2gfoA1 LEU 837 HA -0.02 0.02 0.44 -0.75 4.35 4.03 2gfoA1 LEU 837 HB2 -0.02 0.07 0.02 -0.04 1.64 1.67 2gfoA1 LEU 837 HB3 -0.20 -0.07 0.02 -0.04 1.64 1.34 2gfoA1 LEU 837 HG -0.09 0.19 0.08 -0.04 1.64 1.78 2gfoA1 LEU 837 HD13 -0.17 -0.02 -0.08 -0.04 0.93 0.62 2gfoA1 LEU 837 HD23 -0.05 0.00 -0.13 -0.04 0.89 0.67 2gfoA1 TRP 838 H 0.25 0.30 -0.33 -0.55 7.97 7.64 2gfoA1 TRP 838 HA -0.05 -0.13 0.52 -0.75 4.62 4.21 2gfoA1 TRP 838 HB2 -0.04 0.13 0.07 -0.04 3.23 3.35 2gfoA1 TRP 838 HB3 -0.03 0.00 0.01 -0.04 3.23 3.18 2gfoA1 TRP 838 HD1 -0.09 0.02 -0.10 -0.04 7.22 7.01 2gfoA1 TRP 838 HE1 -0.08 0.55 0.09 -0.04 10.20 10.72 2gfoA1 TRP 838 HE3 -0.04 0.00 0.01 -0.04 7.59 7.53 2gfoA1 TRP 838 HZ2 -0.07 0.10 0.00 -0.04 7.44 7.43 2gfoA1 TRP 838 HZ3 -0.04 -0.04 -0.03 -0.04 7.13 6.98 2gfoA1 TRP 838 HH2 -0.06 -0.07 -0.01 -0.04 7.19 7.01 2gfoA1 THR 839 H 0.08 0.40 -0.23 -0.55 8.28 7.98 2gfoA1 THR 839 HA 0.04 0.07 0.43 -0.75 4.39 4.17 2gfoA1 THR 839 HB 0.02 0.27 0.19 -0.04 4.32 4.76 2gfoA1 THR 839 HG23 -0.36 -0.04 0.03 -0.04 1.22 0.81 2gfoA1 GLY 840 H -0.11 0.25 -0.35 -0.55 8.43 7.67 2gfoA1 GLY 840 HA2 -0.13 0.14 -0.14 -0.51 4.01 3.37 2gfoA1 GLY 840 HA3 -0.10 0.13 0.33 -0.51 4.01 3.85 2gfoA1 GLN 841 H -0.39 0.11 -0.25 -0.55 8.47 7.39 2gfoA1 GLN 841 HA -0.16 0.19 0.54 -0.75 4.36 4.18 2gfoA1 GLN 841 HB2 -1.19 0.03 -0.02 -0.04 2.15 0.93 2gfoA1 GLN 841 HB3 -0.33 -0.06 0.00 -0.04 2.02 1.59 2gfoA1 GLN 841 HG2 -0.10 0.02 -0.06 -0.04 2.40 2.21 2gfoA1 GLN 841 HG3 -0.21 0.07 -0.16 -0.04 2.39 2.06 2gfoA1 GLN 841 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.90 2gfoA1 GLN 841 HE22 -0.09 0.05 -0.02 -0.04 7.69 7.60 2gfoA1 TYR 842 H -0.32 0.12 -0.12 -0.55 8.29 7.42 2gfoA1 TYR 842 HA -0.21 0.12 0.87 -0.75 4.56 4.59 2gfoA1 TYR 842 HB2 -0.14 0.02 -0.15 -0.04 3.06 2.76 2gfoA1 TYR 842 HB3 -0.24 0.12 -0.11 -0.04 2.98 2.71 2gfoA1 TYR 842 HD2 -0.46 0.10 -0.21 -0.04 7.15 6.54 2gfoA1 TYR 842 HE2 -0.54 0.01 -0.06 -0.04 6.85 6.23 2gfoA1 ARG 843 H -0.07 0.61 0.08 -0.55 8.46 8.52 2gfoA1 ARG 843 HA 0.01 0.07 0.58 -0.75 4.34 4.24 2gfoA1 ARG 843 HB2 -0.06 0.15 -0.22 -0.04 1.90 1.72 2gfoA1 ARG 843 HB3 -0.37 -0.04 0.02 -0.04 1.80 1.37 2gfoA1 ARG 843 HG2 0.27 -0.04 -0.07 -0.04 1.67 1.79 2gfoA1 ARG 843 HG3 0.09 -0.01 0.10 -0.04 1.67 1.81 2gfoA1 ARG 843 HD2 0.05 0.04 0.03 -0.04 3.22 3.30 2gfoA1 ARG 843 HD3 0.00 0.08 -0.01 -0.04 3.22 3.26 2gfoA1 TYR 844 H -0.29 0.30 0.16 -0.55 8.29 7.90 2gfoA1 TYR 844 HA 0.02 0.22 0.28 -0.75 4.56 4.33 2gfoA1 TYR 844 HB2 0.05 -0.02 -0.16 -0.04 3.06 2.89 2gfoA1 TYR 844 HB3 0.08 0.15 0.19 -0.04 2.98 3.36 2gfoA1 TYR 844 HD2 0.04 0.13 -0.28 -0.04 7.15 7.00 2gfoA1 TYR 844 HE2 0.02 0.02 -0.06 -0.04 6.85 6.78 2gfoA1 ILE 845 H 0.11 0.57 0.24 -0.55 8.25 8.62 2gfoA1 ILE 845 HA -0.10 0.22 0.73 -0.75 4.18 4.27 2gfoA1 ILE 845 HB -0.16 0.03 0.04 -0.04 1.89 1.76 2gfoA1 ILE 845 HG12 -0.02 0.10 -0.08 -0.04 1.49 1.46 2gfoA1 ILE 845 HG13 -0.04 -0.06 -0.25 -0.04 1.21 0.82 2gfoA1 ILE 845 HG23 -0.33 -0.03 -0.32 -0.04 0.93 0.22 2gfoA1 ILE 845 HD13 -0.08 -0.01 -0.13 -0.04 0.88 0.62 2gfoA1 SER 846 H -0.05 0.95 0.27 -0.55 8.46 9.09 2gfoA1 SER 846 HA 0.01 0.15 1.00 -0.75 4.49 4.89 2gfoA1 SER 846 HB2 -0.00 0.05 0.05 -0.04 3.95 4.00 2gfoA1 SER 846 HB3 0.01 -0.04 -0.06 -0.04 3.93 3.80 2gfoA1 PRO 847 HA 0.00 0.09 0.46 -0.51 4.44 4.48 2gfoA1 PRO 847 HB2 0.05 -0.05 0.18 -0.04 2.28 2.42 2gfoA1 PRO 847 HB3 -0.10 0.07 0.05 -0.04 2.02 2.00 2gfoA1 PRO 847 HG2 0.00 0.03 0.03 -0.04 2.03 2.05 2gfoA1 PRO 847 HG3 -0.05 0.08 0.04 -0.04 2.03 2.05 2gfoA1 PRO 847 HD2 0.01 0.17 0.09 -0.04 3.68 3.91 2gfoA1 PRO 847 HD3 -0.01 0.17 0.16 -0.04 3.65 3.94 2gfoA1 LYS 848 H 0.02 0.60 -0.22 -0.55 8.42 8.26 2gfoA1 LYS 848 HA 0.04 0.10 0.16 -0.75 4.32 3.86 2gfoA1 LYS 848 HB2 0.02 0.05 0.01 -0.04 1.87 1.91 2gfoA1 LYS 848 HB3 0.02 0.07 0.11 -0.04 1.79 1.95 2gfoA1 LYS 848 HG2 0.03 -0.05 -0.11 -0.04 1.46 1.28 2gfoA1 LYS 848 HG3 0.04 0.02 -0.01 -0.04 1.46 1.46 2gfoA1 LYS 848 HD2 0.03 0.04 -0.01 -0.04 1.69 1.71 2gfoA1 LYS 848 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.58 2gfoA1 LYS 848 HE2 0.03 -0.02 -0.05 -0.04 2.99 2.92 2gfoA1 LYS 848 HE3 0.04 0.02 -0.03 -0.04 2.99 2.98 2gfoA1 ASP 849 H 0.04 0.20 0.01 -0.55 8.40 8.10 2gfoA1 ASP 849 HA 0.03 0.09 0.44 -0.75 4.63 4.44 2gfoA1 ASP 849 HB2 0.06 0.00 0.05 -0.04 2.71 2.78 2gfoA1 ASP 849 HB3 0.05 0.03 -0.04 -0.04 2.70 2.71 2gfoA1 PHE 850 H 0.18 0.08 -0.36 -0.55 8.34 7.69 2gfoA1 PHE 850 HA 0.01 0.04 0.44 -0.75 4.62 4.35 2gfoA1 PHE 850 HB2 -0.02 0.03 -0.01 -0.04 3.15 3.12 2gfoA1 PHE 850 HB3 -0.03 0.14 0.04 -0.04 3.06 3.17 2gfoA1 PHE 850 HD2 -0.00 0.01 -0.24 -0.04 7.28 7.01 2gfoA1 PHE 850 HE2 0.02 0.01 -0.09 -0.04 7.38 7.28 2gfoA1 PHE 850 HZ 0.04 -0.00 -0.09 -0.04 7.32 7.22 2gfoA1 LYS 851 H 0.13 0.52 -0.12 -0.55 8.42 8.40 2gfoA1 LYS 851 HA -0.09 0.01 0.41 -0.75 4.32 3.89 2gfoA1 LYS 851 HB2 0.05 0.01 0.10 -0.04 1.87 2.00 2gfoA1 LYS 851 HB3 0.02 0.11 0.16 -0.04 1.79 2.03 2gfoA1 LYS 851 HG2 -0.04 -0.03 -0.03 -0.04 1.46 1.32 2gfoA1 LYS 851 HG3 -0.06 0.02 -0.16 -0.04 1.46 1.22 2gfoA1 LYS 851 HD2 -0.02 0.01 0.08 -0.04 1.69 1.73 2gfoA1 LYS 851 HD3 -0.02 -0.09 0.00 -0.04 1.68 1.53 2gfoA1 LYS 851 HE2 0.07 -0.09 -0.06 -0.04 2.99 2.87 2gfoA1 LYS 851 HE3 -0.07 -0.06 -0.05 -0.04 2.99 2.76 2gfoA1 ILE 852 H -0.01 0.43 -0.19 -0.55 8.25 7.93 2gfoA1 ILE 852 HA -0.04 0.08 0.40 -0.75 4.18 3.87 2gfoA1 ILE 852 HB -0.00 0.04 0.14 -0.04 1.89 2.02 2gfoA1 ILE 852 HG12 0.00 -0.01 0.00 -0.04 1.49 1.44 2gfoA1 ILE 852 HG13 0.00 0.12 0.05 -0.04 1.21 1.34 2gfoA1 ILE 852 HG23 -0.00 -0.02 -0.13 -0.04 0.93 0.74 2gfoA1 ILE 852 HD13 0.02 -0.03 -0.07 -0.04 0.88 0.76 2gfoA1 THR 853 H -0.07 0.54 -0.16 -0.55 8.28 8.03 2gfoA1 THR 853 HA -0.04 0.01 0.44 -0.75 4.39 4.05 2gfoA1 THR 853 HB -0.16 0.10 0.15 -0.04 4.32 4.37 2gfoA1 THR 853 HG23 -0.04 -0.01 -0.22 -0.04 1.22 0.91 2gfoA1 ILE 854 H -0.29 0.59 -0.13 -0.55 8.25 7.86 2gfoA1 ILE 854 HA -0.06 -0.01 0.24 -0.75 4.18 3.60 2gfoA1 ILE 854 HB -0.25 -0.06 0.01 -0.04 1.89 1.55 2gfoA1 ILE 854 HG12 -0.34 0.11 0.09 -0.04 1.49 1.31 2gfoA1 ILE 854 HG13 -0.14 0.11 -0.19 -0.04 1.21 0.95 2gfoA1 ILE 854 HG23 -0.69 0.05 -0.02 -0.04 0.93 0.24 2gfoA1 ILE 854 HD13 -0.34 -0.03 -0.07 -0.04 0.88 0.40 2gfoA1 GLY 855 H -0.10 0.54 -0.29 -0.55 8.43 8.04 2gfoA1 GLY 855 HA2 -0.06 0.03 0.18 -0.51 4.01 3.65 2gfoA1 GLY 855 HA3 -0.06 0.12 0.06 -0.51 4.01 3.63 2gfoA1 LYS 856 H -0.05 0.47 -0.29 -0.55 8.42 7.99 2gfoA1 LYS 856 HA -0.02 0.00 0.43 -0.75 4.32 3.98 2gfoA1 LYS 856 HB2 -0.02 0.14 0.16 -0.04 1.87 2.11 2gfoA1 LYS 856 HB3 0.00 -0.05 -0.07 -0.04 1.79 1.62 2gfoA1 LYS 856 HG2 -0.00 -0.06 0.02 -0.04 1.46 1.38 2gfoA1 LYS 856 HG3 -0.01 0.00 0.01 -0.04 1.46 1.42 2gfoA1 LYS 856 HD2 -0.01 0.07 -0.09 -0.04 1.69 1.62 2gfoA1 LYS 856 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.58 2gfoA1 LYS 856 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.87 2gfoA1 LYS 856 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.90 2gfoA1 ILE 857 H -0.03 0.32 -0.31 -0.55 8.25 7.67 2gfoA1 ILE 857 HA 0.04 0.06 0.48 -0.75 4.18 4.00 2gfoA1 ILE 857 HB 0.06 0.07 0.11 -0.04 1.89 2.08 2gfoA1 ILE 857 HG12 0.02 -0.02 -0.00 -0.04 1.49 1.44 2gfoA1 ILE 857 HG13 -0.01 0.05 -0.01 -0.04 1.21 1.20 2gfoA1 ILE 857 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.74 2gfoA1 ILE 857 HD13 -0.20 -0.04 -0.09 -0.04 0.88 0.52 2gfoA1 ASN 858 H -0.11 0.69 -0.08 -0.55 8.53 8.49 2gfoA1 ASN 858 HA -0.07 0.14 0.91 -0.75 4.76 5.00 2gfoA1 ASN 858 HB2 -0.09 0.06 -0.13 -0.04 2.88 2.67 2gfoA1 ASN 858 HB3 -0.46 0.05 0.12 -0.04 2.79 2.46 2gfoA1 ASN 858 HD21 -0.04 -0.03 -0.03 -0.04 7.03 6.89 2gfoA1 ASN 858 HD22 0.13 0.06 -0.03 -0.04 7.74 7.85 2gfoA1 ASP 859 H -0.10 0.19 0.04 -0.55 8.40 7.99 2gfoA1 ASP 859 HA -0.11 0.26 0.27 -0.75 4.63 4.29 2gfoA1 ASP 859 HB2 -0.07 -0.02 0.12 -0.04 2.71 2.70 2gfoA1 ASP 859 HB3 -0.06 0.12 0.08 -0.04 2.70 2.79 2gfoA1 GLN 860 H -0.34 0.08 -0.44 -0.55 8.47 7.22 2gfoA1 GLN 860 HA -0.33 0.04 0.50 -0.75 4.36 3.81 2gfoA1 GLN 860 HB2 -0.45 -0.02 0.04 -0.04 2.15 1.68 2gfoA1 GLN 860 HB3 -1.22 0.06 -0.06 -0.04 2.02 0.75 2gfoA1 GLN 860 HG2 -0.94 0.02 -0.14 -0.04 2.40 1.30 2gfoA1 GLN 860 HG3 -0.40 -0.01 0.06 -0.04 2.39 2.00 2gfoA1 GLN 860 HE21 -0.10 -0.05 -0.01 -0.04 6.97 6.78 2gfoA1 GLN 860 HE22 -0.23 -0.03 0.00 -0.04 7.69 7.39 2gfoA1 PHE 861 H -0.35 0.67 -0.22 -0.55 8.34 7.89 2gfoA1 PHE 861 HA -0.07 0.17 0.77 -0.75 4.62 4.74 2gfoA1 PHE 861 HB2 -0.24 0.11 -0.16 -0.04 3.15 2.81 2gfoA1 PHE 861 HB3 -0.04 -0.02 0.05 -0.04 3.06 3.02 2gfoA1 PHE 861 HD2 -0.38 0.11 -0.12 -0.04 7.28 6.85 2gfoA1 PHE 861 HE2 -0.32 -0.02 -0.13 -0.04 7.38 6.87 2gfoA1 PHE 861 HZ -0.04 -0.02 -0.45 -0.04 7.32 6.77 2gfoA1 ALA 862 H -0.11 0.36 -0.35 -0.55 8.40 7.75 2gfoA1 ALA 862 HA -0.07 0.18 0.67 -0.75 4.34 4.36 2gfoA1 ALA 862 HB3 -0.06 0.05 0.07 -0.04 1.41 1.43 2gfoA1 GLY 863 H -0.07 0.08 -0.32 -0.55 8.43 7.57 2gfoA1 GLY 863 HA2 -0.07 0.21 0.84 -0.51 4.01 4.48 2gfoA1 GLY 863 HA3 -0.01 -0.13 0.34 -0.51 4.01 3.71 2gfoA1 TYR 864 H 0.16 -0.00 0.14 -0.55 8.29 8.03 2gfoA1 TYR 864 HA 0.08 0.38 0.81 -0.75 4.56 5.07 2gfoA1 TYR 864 HB2 0.03 -0.07 0.00 -0.04 3.06 2.98 2gfoA1 TYR 864 HB3 0.05 -0.07 0.12 -0.04 2.98 3.04 2gfoA1 TYR 864 HD2 0.03 -0.03 0.03 -0.04 7.15 7.15 2gfoA1 TYR 864 HE2 0.02 0.01 -0.01 -0.04 6.85 6.83 2gfoA1 SER 865 H 0.08 -0.03 0.05 -0.55 8.46 8.02 2gfoA1 SER 865 HA 0.10 0.13 0.87 -0.75 4.49 4.84 2gfoA1 SER 865 HB2 0.03 0.02 0.16 -0.04 3.95 4.11 2gfoA1 SER 865 HB3 0.05 -0.07 0.09 -0.04 3.93 3.95 2gfoA1 GLN 866 H 0.07 0.09 0.19 -0.55 8.47 8.27 2gfoA1 GLN 866 HA 0.17 0.10 0.52 -0.75 4.36 4.40 2gfoA1 GLN 866 HB2 0.05 0.02 0.16 -0.04 2.15 2.33 2gfoA1 GLN 866 HB3 0.10 0.09 0.03 -0.04 2.02 2.20 2gfoA1 GLN 866 HG2 0.13 -0.06 0.12 -0.04 2.40 2.55 2gfoA1 GLN 866 HG3 0.11 -0.02 -0.08 -0.04 2.39 2.36 2gfoA1 GLN 866 HE21 0.30 -0.20 0.05 -0.04 6.97 7.08 2gfoA1 GLN 866 HE22 0.20 -0.03 0.07 -0.04 7.69 7.89 2gfoA1 GLN 867 H -0.13 0.11 0.21 -0.55 8.47 8.12 2gfoA1 GLN 867 HA -0.20 0.18 0.76 -0.75 4.36 4.34 2gfoA1 GLN 867 HB2 -1.54 -0.06 -0.09 -0.04 2.15 0.41 2gfoA1 GLN 867 HB3 -0.33 -0.08 0.04 -0.04 2.02 1.61 2gfoA1 GLN 867 HG2 -0.37 0.22 -0.38 -0.04 2.40 1.83 2gfoA1 GLN 867 HG3 -0.35 0.03 -0.09 -0.04 2.39 1.93 2gfoA1 GLN 867 HE21 -0.14 -0.12 -0.01 -0.04 6.97 6.66 2gfoA1 GLN 867 HE22 -0.10 0.06 -0.19 -0.04 7.69 7.42 2gfoA1 ASP 868 H -0.12 0.18 0.09 -0.55 8.40 8.01 2gfoA1 ASP 868 HA 0.05 0.11 0.64 -0.75 4.63 4.67 2gfoA1 ASP 868 HB2 -0.08 0.08 0.10 -0.04 2.71 2.77 2gfoA1 ASP 868 HB3 0.02 -0.02 0.19 -0.04 2.70 2.86 2gfoA1 SER 869 H 0.19 0.25 0.17 -0.55 8.46 8.53 2gfoA1 SER 869 HA 0.08 0.09 0.49 -0.75 4.49 4.40 2gfoA1 SER 869 HB2 -0.09 0.12 0.14 -0.04 3.95 4.09 2gfoA1 SER 869 HB3 -0.73 0.02 0.16 -0.04 3.93 3.34 2gfoA1 GLN 870 H 0.23 0.07 -0.29 -0.55 8.47 7.93 2gfoA1 GLN 870 HA -0.25 0.12 0.43 -0.75 4.36 3.92 2gfoA1 GLN 870 HB2 -0.66 0.04 0.02 -0.04 2.15 1.51 2gfoA1 GLN 870 HB3 -0.10 -0.05 0.02 -0.04 2.02 1.84 2gfoA1 GLN 870 HG2 -0.52 0.02 -0.03 -0.04 2.40 1.83 2gfoA1 GLN 870 HG3 -1.19 0.05 -0.07 -0.04 2.39 1.14 2gfoA1 GLN 870 HE21 0.11 0.02 -0.17 -0.04 6.97 6.89 2gfoA1 GLN 870 HE22 0.17 0.01 -0.17 -0.04 7.69 7.66 2gfoA1 GLU 871 H 0.08 0.20 -0.25 -0.55 8.60 8.08 2gfoA1 GLU 871 HA 0.13 0.11 0.40 -0.75 4.29 4.18 2gfoA1 GLU 871 HB2 0.14 0.09 0.11 -0.04 2.09 2.38 2gfoA1 GLU 871 HB3 0.17 0.04 0.01 -0.04 1.99 2.17 2gfoA1 GLU 871 HG2 0.08 0.06 -0.01 -0.04 2.34 2.43 2gfoA1 GLU 871 HG3 0.07 -0.12 0.01 -0.04 2.34 2.26 2gfoA1 LEU 872 H 0.13 0.23 -0.23 -0.55 8.37 7.95 2gfoA1 LEU 872 HA -0.23 0.07 0.43 -0.75 4.35 3.87 2gfoA1 LEU 872 HB2 -0.05 -0.00 -0.01 -0.04 1.64 1.54 2gfoA1 LEU 872 HB3 0.08 0.06 0.09 -0.04 1.64 1.83 2gfoA1 LEU 872 HG -0.04 0.00 -0.42 -0.04 1.64 1.14 2gfoA1 LEU 872 HD13 -0.49 0.00 -0.06 -0.04 0.93 0.35 2gfoA1 LEU 872 HD23 -0.05 -0.00 -0.16 -0.04 0.89 0.64 2gfoA1 LEU 873 H 0.01 0.53 -0.15 -0.55 8.37 8.22 2gfoA1 LEU 873 HA 0.01 -0.01 0.34 -0.75 4.35 3.94 2gfoA1 LEU 873 HB2 -0.06 -0.01 0.08 -0.04 1.64 1.61 2gfoA1 LEU 873 HB3 -0.17 0.07 0.14 -0.04 1.64 1.64 2gfoA1 LEU 873 HG -0.07 0.08 -0.31 -0.04 1.64 1.30 2gfoA1 LEU 873 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.87 2gfoA1 LEU 873 HD23 -0.43 -0.02 -0.09 -0.04 0.89 0.32 2gfoA1 LEU 874 H 0.08 0.54 -0.17 -0.55 8.37 8.27 2gfoA1 LEU 874 HA 0.21 0.06 0.39 -0.75 4.35 4.26 2gfoA1 LEU 874 HB2 0.29 -0.00 0.08 -0.04 1.64 1.98 2gfoA1 LEU 874 HB3 0.19 0.03 0.10 -0.04 1.64 1.92 2gfoA1 LEU 874 HG 0.15 0.01 -0.21 -0.04 1.64 1.54 2gfoA1 LEU 874 HD13 0.09 0.01 0.01 -0.04 0.93 1.00 2gfoA1 LEU 874 HD23 0.15 -0.02 -0.04 -0.04 0.89 0.93 2gfoA1 PHE 875 H 0.27 0.39 -0.24 -0.55 8.34 8.21 2gfoA1 PHE 875 HA 0.09 0.01 0.30 -0.75 4.62 4.26 2gfoA1 PHE 875 HB2 0.24 -0.04 0.07 -0.04 3.15 3.38 2gfoA1 PHE 875 HB3 0.03 0.05 0.15 -0.04 3.06 3.26 2gfoA1 PHE 875 HD2 -0.03 0.02 -0.11 -0.04 7.28 7.13 2gfoA1 PHE 875 HE2 -0.13 -0.01 -0.11 -0.04 7.38 7.09 2gfoA1 PHE 875 HZ -0.23 -0.03 -0.04 -0.04 7.32 6.98 2gfoA1 LEU 876 H 0.09 0.62 -0.28 -0.55 8.37 8.25 2gfoA1 LEU 876 HA -0.29 -0.05 0.20 -0.75 4.35 3.45 2gfoA1 LEU 876 HB2 0.11 -0.02 0.01 -0.04 1.64 1.70 2gfoA1 LEU 876 HB3 -0.02 0.17 0.10 -0.04 1.64 1.85 2gfoA1 LEU 876 HG -0.28 -0.02 0.00 -0.04 1.64 1.31 2gfoA1 LEU 876 HD13 -0.00 -0.03 -0.03 -0.04 0.93 0.82 2gfoA1 LEU 876 HD23 0.08 -0.01 -0.10 -0.04 0.89 0.81 2gfoA1 ASP 878 HA 0.05 -0.11 0.30 -0.75 4.63 4.12 2gfoA1 ASP 878 HB2 -0.04 0.17 0.09 -0.04 2.71 2.89 2gfoA1 ASP 878 HB3 0.01 -0.06 -0.10 -0.04 2.70 2.51 2gfoA1 GLY 879 H -0.28 0.70 -0.79 -0.55 8.43 7.51 2gfoA1 GLY 879 HA2 0.06 0.03 0.44 -0.51 4.01 4.03 2gfoA1 GLY 879 HA3 -0.34 0.05 0.28 -0.51 4.01 3.50 2gfoA1 LEU 880 H -0.13 0.89 0.25 -0.55 8.37 8.83 2gfoA1 LEU 880 HA 0.01 -0.08 0.37 -0.75 4.35 3.90 2gfoA1 LEU 880 HB2 -0.11 0.07 0.02 -0.04 1.64 1.58 2gfoA1 LEU 880 HB3 0.01 -0.08 -0.07 -0.04 1.64 1.46 2gfoA1 LEU 880 HG -0.31 0.14 0.02 -0.04 1.64 1.45 2gfoA1 LEU 880 HD13 -0.78 -0.00 -0.07 -0.04 0.93 0.03 2gfoA1 LEU 880 HD23 -0.18 -0.04 -0.14 -0.04 0.89 0.49 2gfoA1 HIS 881 H 0.07 0.24 -0.31 -0.55 8.41 7.86 2gfoA1 HIS 881 HA -0.00 -0.09 0.26 -0.75 4.63 4.04 2gfoA1 HIS 881 HB2 -0.01 -0.06 -0.01 -0.04 3.26 3.13 2gfoA1 HIS 881 HB3 -0.03 0.22 0.09 -0.04 3.20 3.44 2gfoA1 HIS 881 HD2 -0.03 0.09 -0.08 -0.04 6.97 6.92 2gfoA1 HIS 881 HE1 -0.10 -0.20 -0.16 -0.04 7.75 7.25 2gfoA1 GLU 882 H -0.05 0.71 -0.06 -0.55 8.60 8.66 2gfoA1 GLU 882 HA -0.39 0.03 0.38 -0.75 4.29 3.56 2gfoA1 GLU 882 HB2 -0.14 0.07 0.10 -0.04 2.09 2.07 2gfoA1 GLU 882 HB3 -0.19 -0.11 -0.34 -0.04 1.99 1.31 2gfoA1 GLU 882 HG2 0.01 0.13 0.08 -0.04 2.34 2.51 2gfoA1 GLU 882 HG3 -0.06 0.11 0.00 -0.04 2.34 2.35 2gfoA1 ASP 883 H -0.03 0.57 -0.18 -0.55 8.40 8.22 2gfoA1 ASP 883 HA -0.01 -0.07 0.65 -0.75 4.63 4.44 2gfoA1 ASP 883 HB2 0.07 0.25 0.18 -0.04 2.71 3.16 2gfoA1 ASP 883 HB3 0.10 -0.01 0.02 -0.04 2.70 2.77 2gfoA1 LEU 884 H -0.06 0.42 -0.39 -0.55 8.37 7.79 2gfoA1 LEU 884 HA 0.05 0.25 0.72 -0.75 4.35 4.61 2gfoA1 LEU 884 HB2 0.05 0.00 0.10 -0.04 1.64 1.76 2gfoA1 LEU 884 HB3 0.09 -0.11 0.17 -0.04 1.64 1.75 2gfoA1 LEU 884 HG 0.15 -0.02 -0.14 -0.04 1.64 1.59 2gfoA1 LEU 884 HD13 0.23 -0.04 -0.07 -0.04 0.93 1.01 2gfoA1 LEU 884 HD23 0.24 -0.00 -0.14 -0.04 0.89 0.95 2gfoA1 ASN 885 H -0.16 0.19 -0.15 -0.55 8.53 7.86 2gfoA1 ASN 885 HA -0.14 -0.01 0.43 -0.75 4.76 4.28 2gfoA1 ASN 885 HB2 -0.55 0.04 0.10 -0.04 2.88 2.43 2gfoA1 ASN 885 HB3 -0.20 0.04 0.21 -0.04 2.79 2.80 2gfoA1 ASN 885 HD21 -0.07 0.49 0.22 -0.04 7.03 7.64 2gfoA1 ASN 885 HD22 -0.19 -0.06 0.04 -0.04 7.74 7.49 2gfoA1 LYS 886 H -0.04 0.65 0.50 -0.55 8.42 8.98 2gfoA1 LYS 886 HA -0.03 0.14 0.64 -0.75 4.32 4.32 2gfoA1 LYS 886 HB2 -0.02 -0.04 0.14 -0.04 1.87 1.91 2gfoA1 LYS 886 HB3 -0.02 -0.07 0.11 -0.04 1.79 1.77 2gfoA1 LYS 886 HG2 0.00 0.07 0.04 -0.04 1.46 1.53 2gfoA1 LYS 886 HG3 0.01 0.18 0.14 -0.04 1.46 1.74 2gfoA1 LYS 886 HD2 0.00 -0.05 0.01 -0.04 1.69 1.62 2gfoA1 LYS 886 HD3 0.02 -0.01 0.01 -0.04 1.68 1.67 2gfoA1 LYS 886 HE2 0.02 -0.03 0.00 -0.04 2.99 2.95 2gfoA1 LYS 886 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.88 2gfoA1 ALA 887 H -0.06 -0.09 -0.12 -0.55 8.40 7.58 2gfoA1 ALA 887 HA -0.05 0.06 0.41 -0.75 4.34 4.01 2gfoA1 ALA 887 HB3 -0.07 0.11 -0.26 -0.04 1.41 1.14 2gfoA1 ASP 888 H -0.05 0.20 0.08 -0.55 8.40 8.08 2gfoA1 ASP 888 HA -0.04 0.19 0.59 -0.75 4.63 4.61 2gfoA1 ASP 888 HB2 -0.03 0.01 0.07 -0.04 2.71 2.72 2gfoA1 ASP 888 HB3 -0.03 0.03 0.12 -0.04 2.70 2.77 2gfoA1 ASN 898 HA -0.01 -0.01 0.23 -0.75 4.76 4.22 2gfoA1 ASN 898 HB2 0.07 0.03 0.09 -0.04 2.88 3.03 2gfoA1 ASN 898 HB3 0.08 -0.06 0.14 -0.04 2.79 2.91 2gfoA1 ASN 898 HD21 0.12 0.03 -0.08 -0.04 7.03 7.06 2gfoA1 ASN 898 HD22 0.10 -0.01 0.03 -0.04 7.74 7.81 2gfoA1 ASP 899 H 0.11 0.17 0.12 -0.55 8.40 8.25 2gfoA1 ASP 899 HA 0.04 0.05 0.23 -0.75 4.63 4.20 2gfoA1 ASP 899 HB2 0.12 -0.01 0.08 -0.04 2.71 2.86 2gfoA1 ASP 899 HB3 0.07 0.01 0.07 -0.04 2.70 2.81 2gfoA1 HIS 900 H 0.38 0.09 -0.35 -0.55 8.41 7.98 2gfoA1 HIS 900 HA 0.03 0.07 0.47 -0.75 4.63 4.43 2gfoA1 HIS 900 HB2 0.02 -0.03 0.07 -0.04 3.26 3.29 2gfoA1 HIS 900 HB3 0.03 -0.03 0.06 -0.04 3.20 3.21 2gfoA1 HIS 900 HD2 0.03 -0.04 -0.09 -0.04 6.97 6.83 2gfoA1 HIS 900 HE1 0.05 0.09 -0.03 -0.04 7.75 7.82 2gfoA1 LEU 901 H -0.31 0.69 -0.09 -0.55 8.37 8.11 2gfoA1 LEU 901 HA -0.11 0.01 0.70 -0.75 4.35 4.19 2gfoA1 LEU 901 HB2 -0.23 0.15 0.09 -0.04 1.64 1.61 2gfoA1 LEU 901 HB3 -0.19 -0.12 -0.02 -0.04 1.64 1.26 2gfoA1 LEU 901 HG -0.76 -0.01 -0.05 -0.04 1.64 0.77 2gfoA1 LEU 901 HD13 -0.23 -0.00 -0.08 -0.04 0.93 0.57 2gfoA1 LEU 901 HD23 -0.12 -0.01 -0.05 -0.04 0.89 0.67 2gfoA1 ASP 902 H -0.01 0.06 0.16 -0.55 8.40 8.06 2gfoA1 ASP 902 HA 0.04 0.21 0.54 -0.75 4.63 4.66 2gfoA1 ASP 902 HB2 0.15 -0.04 0.19 -0.04 2.71 2.97 2gfoA1 ASP 902 HB3 0.07 0.12 0.15 -0.04 2.70 3.01 2gfoA1 ASP 903 H 0.09 0.19 0.14 -0.55 8.40 8.27 2gfoA1 ASP 903 HA -0.07 0.14 0.24 -0.75 4.63 4.19 2gfoA1 ASP 903 HB2 0.03 -0.02 0.13 -0.04 2.71 2.80 2gfoA1 ASP 903 HB3 -0.41 0.06 -0.03 -0.04 2.70 2.28 2gfoA1 PHE 904 H 0.28 0.07 -0.16 -0.55 8.34 7.97 2gfoA1 PHE 904 HA 0.34 0.12 0.30 -0.75 4.62 4.64 2gfoA1 PHE 904 HB2 0.09 -0.06 0.09 -0.04 3.15 3.23 2gfoA1 PHE 904 HB3 0.13 0.06 0.01 -0.04 3.06 3.22 2gfoA1 PHE 904 HD2 0.22 -0.05 0.05 -0.04 7.28 7.46 2gfoA1 PHE 904 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.30 2gfoA1 PHE 904 HZ -0.05 0.13 -0.04 -0.04 7.32 7.32 2gfoA1 LYS 905 H 0.06 0.06 -0.19 -0.55 8.42 7.79 2gfoA1 LYS 905 HA -0.12 0.07 0.44 -0.75 4.32 3.96 2gfoA1 LYS 905 HB2 -0.08 -0.07 0.09 -0.04 1.87 1.77 2gfoA1 LYS 905 HB3 -0.27 0.08 -0.07 -0.04 1.79 1.48 2gfoA1 LYS 905 HG2 -0.04 -0.02 0.02 -0.04 1.46 1.38 2gfoA1 LYS 905 HG3 -0.08 0.03 0.02 -0.04 1.46 1.39 2gfoA1 LYS 905 HD2 -0.53 -0.01 0.05 -0.04 1.69 1.16 2gfoA1 LYS 905 HD3 -0.08 0.00 0.03 -0.04 1.68 1.59 2gfoA1 LYS 905 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.92 2gfoA1 LYS 905 HE3 0.13 0.02 -0.00 -0.04 2.99 3.09 2gfoA1 ALA 906 H -0.23 0.51 -0.29 -0.55 8.40 7.84 2gfoA1 ALA 906 HA -0.25 0.03 0.39 -0.75 4.34 3.75 2gfoA1 ALA 906 HB3 -0.11 0.04 -0.02 -0.04 1.41 1.27 2gfoA1 ALA 907 H -0.87 0.65 -0.12 -0.55 8.40 7.52 2gfoA1 ALA 907 HA -1.55 0.02 0.47 -0.75 4.34 2.53 2gfoA1 ALA 907 HB3 -1.47 0.02 0.05 -0.04 1.41 -0.03 2gfoA1 GLU 908 H -0.21 0.47 -0.12 -0.55 8.60 8.20 2gfoA1 GLU 908 HA 0.10 0.03 0.45 -0.75 4.29 4.12 2gfoA1 GLU 908 HB2 -0.03 0.11 0.22 -0.04 2.09 2.34 2gfoA1 GLU 908 HB3 0.12 -0.02 -0.02 -0.04 1.99 2.03 2gfoA1 GLU 908 HG2 0.11 -0.02 0.04 -0.04 2.34 2.43 2gfoA1 GLU 908 HG3 0.12 0.03 0.06 -0.04 2.34 2.50 2gfoA1 HIS 909 H -0.05 0.57 -0.11 -0.55 8.41 8.27 2gfoA1 HIS 909 HA 0.01 -0.00 0.40 -0.75 4.63 4.28 2gfoA1 HIS 909 HB2 -0.06 0.11 0.14 -0.04 3.26 3.42 2gfoA1 HIS 909 HB3 -0.01 -0.02 -0.01 -0.04 3.20 3.12 2gfoA1 HIS 909 HD2 0.01 -0.07 -0.09 -0.04 6.97 6.77 2gfoA1 HIS 909 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.68 2gfoA1 ALA 910 H -0.05 0.48 -0.22 -0.55 8.40 8.06 2gfoA1 ALA 910 HA 0.08 0.02 0.47 -0.75 4.34 4.15 2gfoA1 ALA 910 HB3 0.04 0.04 0.14 -0.04 1.41 1.58 2gfoA1 TRP 911 H 0.20 0.65 -0.15 -0.55 7.97 8.12 2gfoA1 TRP 911 HA 0.05 0.03 0.47 -0.75 4.62 4.41 2gfoA1 TRP 911 HB2 -0.02 0.05 0.07 -0.04 3.23 3.30 2gfoA1 TRP 911 HB3 0.01 0.05 0.11 -0.04 3.23 3.36 2gfoA1 TRP 911 HD1 0.03 -0.02 -0.13 -0.04 7.22 7.07 2gfoA1 TRP 911 HE1 0.02 0.00 -0.06 -0.04 10.20 10.13 2gfoA1 TRP 911 HE3 -0.05 -0.04 -0.13 -0.04 7.59 7.33 2gfoA1 TRP 911 HZ2 -0.00 0.07 -0.07 -0.04 7.44 7.40 2gfoA1 TRP 911 HZ3 -0.24 0.03 -0.13 -0.04 7.13 6.74 2gfoA1 TRP 911 HH2 -0.11 0.08 -0.20 -0.04 7.19 6.92 2gfoA1 GLN 912 H 0.17 0.72 0.00 -0.55 8.47 8.82 2gfoA1 GLN 912 HA -0.00 0.02 0.47 -0.75 4.36 4.09 2gfoA1 GLN 912 HB2 0.05 0.08 0.16 -0.04 2.15 2.40 2gfoA1 GLN 912 HB3 -0.01 -0.04 -0.05 -0.04 2.02 1.88 2gfoA1 GLN 912 HG2 0.07 -0.03 0.03 -0.04 2.40 2.43 2gfoA1 GLN 912 HG3 0.14 0.11 0.02 -0.04 2.39 2.62 2gfoA1 GLN 912 HE21 0.11 -0.04 -0.06 -0.04 6.97 6.94 2gfoA1 GLN 912 HE22 0.16 -0.01 -0.11 -0.04 7.69 7.68 2gfoA1 LYS 913 H 0.02 0.59 -0.22 -0.55 8.42 8.26 2gfoA1 LYS 913 HA -0.05 -0.00 0.43 -0.75 4.32 3.95 2gfoA1 LYS 913 HB2 -0.00 0.04 0.03 -0.04 1.87 1.90 2gfoA1 LYS 913 HB3 0.02 0.12 0.14 -0.04 1.79 2.03 2gfoA1 LYS 913 HG2 -0.01 -0.01 -0.02 -0.04 1.46 1.38 2gfoA1 LYS 913 HG3 -0.02 -0.05 0.08 -0.04 1.46 1.43 2gfoA1 LYS 913 HD2 0.02 -0.03 0.58 -0.04 1.69 2.22 2gfoA1 LYS 913 HD3 0.04 0.04 0.15 -0.04 1.68 1.86 2gfoA1 LYS 913 HE2 0.02 0.01 0.03 -0.04 2.99 3.01 2gfoA1 LYS 913 HE3 0.01 -0.02 0.13 -0.04 2.99 3.06 2gfoA1 HIS 914 H -0.03 0.46 -0.19 -0.55 8.41 8.11 2gfoA1 HIS 914 HA -0.15 0.00 0.45 -0.75 4.63 4.18 2gfoA1 HIS 914 HB2 -0.16 0.01 0.14 -0.04 3.26 3.21 2gfoA1 HIS 914 HB3 -0.58 0.09 0.20 -0.04 3.20 2.86 2gfoA1 HIS 914 HD2 -1.34 0.05 -0.10 -0.04 6.97 5.53 2gfoA1 HIS 914 HE1 -0.14 -0.01 -0.02 -0.04 7.75 7.53 2gfoA1 LYS 915 H -0.38 0.56 -0.17 -0.55 8.42 7.88 2gfoA1 LYS 915 HA -0.44 0.26 0.57 -0.75 4.32 3.96 2gfoA1 LYS 915 HB2 -0.26 0.10 0.19 -0.04 1.87 1.86 2gfoA1 LYS 915 HB3 -0.18 -0.08 0.03 -0.04 1.79 1.51 2gfoA1 LYS 915 HG2 -0.37 0.01 0.07 -0.04 1.46 1.12 2gfoA1 LYS 915 HG3 -1.01 0.04 0.04 -0.04 1.46 0.49 2gfoA1 LYS 915 HD2 0.13 -0.01 -0.03 -0.04 1.69 1.74 2gfoA1 LYS 915 HD3 -0.05 -0.02 -0.04 -0.04 1.68 1.54 2gfoA1 LYS 915 HE2 -0.06 0.01 -0.00 -0.04 2.99 2.90 2gfoA1 LYS 915 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.91 2gfoA1 GLN 916 H -0.15 0.41 -0.22 -0.55 8.47 7.96 2gfoA1 GLN 916 HA -0.09 -0.00 0.47 -0.75 4.36 3.98 2gfoA1 GLN 916 HB2 -0.08 0.16 0.14 -0.04 2.15 2.33 2gfoA1 GLN 916 HB3 -0.06 -0.07 0.06 -0.04 2.02 1.90 2gfoA1 GLN 916 HG2 -0.06 -0.07 0.03 -0.04 2.40 2.26 2gfoA1 GLN 916 HG3 -0.07 0.24 0.06 -0.04 2.39 2.58 2gfoA1 GLN 916 HE21 -0.05 -0.05 -0.05 -0.04 6.97 6.77 2gfoA1 GLN 916 HE22 -0.04 -0.01 -0.06 -0.04 7.69 7.54 2gfoA1 LEU 917 H -0.18 0.33 -0.41 -0.55 8.37 7.57 2gfoA1 LEU 917 HA -0.08 0.20 0.82 -0.75 4.35 4.52 2gfoA1 LEU 917 HB2 -0.13 0.11 0.10 -0.04 1.64 1.67 2gfoA1 LEU 917 HB3 -0.07 -0.09 0.07 -0.04 1.64 1.52 2gfoA1 LEU 917 HG -0.06 -0.02 -0.12 -0.04 1.64 1.40 2gfoA1 LEU 917 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.85 2gfoA1 LEU 917 HD23 -0.04 0.01 0.01 -0.04 0.89 0.83 2gfoA1 ASN 918 H -0.26 0.34 -0.19 -0.55 8.53 7.87 2gfoA1 ASN 918 HA -0.00 0.02 0.82 -0.75 4.76 4.84 2gfoA1 ASN 918 HB2 -0.87 0.15 0.08 -0.04 2.88 2.20 2gfoA1 ASN 918 HB3 -0.27 -0.13 -0.06 -0.04 2.79 2.30 2gfoA1 ASN 918 HD21 -0.09 -0.04 -0.10 -0.04 7.03 6.76 2gfoA1 ASN 918 HD22 -0.57 0.32 0.04 -0.04 7.74 7.49 2gfoA1 GLU 919 H 0.06 0.13 0.06 -0.55 8.60 8.31 2gfoA1 GLU 919 HA -0.05 0.14 0.84 -0.75 4.29 4.46 2gfoA1 GLU 919 HB2 -0.08 0.29 -0.14 -0.04 2.09 2.12 2gfoA1 GLU 919 HB3 -0.04 -0.15 0.03 -0.04 1.99 1.79 2gfoA1 GLU 919 HG2 -0.02 -0.05 -0.13 -0.04 2.34 2.11 2gfoA1 GLU 919 HG3 -0.03 0.00 -0.02 -0.04 2.34 2.26 2gfoA1 SER 920 H 0.03 0.31 0.21 -0.55 8.46 8.46 2gfoA1 SER 920 HA 0.02 0.27 0.57 -0.75 4.49 4.59 2gfoA1 SER 920 HB2 0.07 0.10 0.09 -0.04 3.95 4.18 2gfoA1 SER 920 HB3 0.11 0.15 -0.37 -0.04 3.93 3.78 2gfoA1 ILE 921 H -0.09 0.29 0.13 -0.55 8.25 8.03 2gfoA1 ILE 921 HA -0.08 0.10 0.50 -0.75 4.18 3.95 2gfoA1 ILE 921 HB -0.53 0.07 0.09 -0.04 1.89 1.48 2gfoA1 ILE 921 HG12 -0.03 -0.01 -0.17 -0.04 1.49 1.24 2gfoA1 ILE 921 HG13 -0.14 -0.00 0.03 -0.04 1.21 1.05 2gfoA1 ILE 921 HG23 -0.33 0.02 -0.05 -0.04 0.93 0.54 2gfoA1 ILE 921 HD13 -0.40 0.01 -0.09 -0.04 0.88 0.37 2gfoA1 ILE 922 H 0.09 0.10 -0.32 -0.55 8.25 7.57 2gfoA1 ILE 922 HA 0.38 0.11 0.33 -0.75 4.18 4.24 2gfoA1 ILE 922 HB 0.11 -0.04 -0.05 -0.04 1.89 1.86 2gfoA1 ILE 922 HG12 0.10 -0.05 -0.15 -0.04 1.49 1.35 2gfoA1 ILE 922 HG13 0.06 -0.03 -0.19 -0.04 1.21 1.01 2gfoA1 ILE 922 HG23 -0.01 0.04 -0.19 -0.04 0.93 0.73 2gfoA1 ILE 922 HD13 0.02 0.02 -0.15 -0.04 0.88 0.72 2gfoA1 VAL 923 H 0.05 0.03 -0.24 -0.55 8.24 7.52 2gfoA1 VAL 923 HA 0.02 0.12 0.44 -0.75 4.13 3.96 2gfoA1 VAL 923 HB -0.02 -0.11 0.09 -0.04 2.12 2.04 2gfoA1 VAL 923 HG13 -0.06 0.06 -0.16 -0.04 0.97 0.77 2gfoA1 VAL 923 HG23 -0.32 -0.00 -0.14 -0.04 0.95 0.45 2gfoA1 ALA 924 H 0.04 0.35 -0.14 -0.55 8.40 8.10 2gfoA1 ALA 924 HA 0.09 0.10 0.29 -0.75 4.34 4.07 2gfoA1 ALA 924 HB3 -0.00 -0.02 0.07 -0.04 1.41 1.42 2gfoA1 LEU 925 H 0.03 0.39 -0.20 -0.55 8.37 8.04 2gfoA1 LEU 925 HA -0.13 0.12 0.73 -0.75 4.35 4.32 2gfoA1 LEU 925 HB2 -0.25 0.11 0.09 -0.04 1.64 1.55 2gfoA1 LEU 925 HB3 -0.56 -0.08 -0.01 -0.04 1.64 0.95 2gfoA1 LEU 925 HG -0.10 0.02 -0.01 -0.04 1.64 1.51 2gfoA1 LEU 925 HD13 -0.07 -0.03 -0.09 -0.04 0.93 0.70 2gfoA1 LEU 925 HD23 -0.18 0.01 -0.08 -0.04 0.89 0.60 2gfoA1 PHE 926 H 0.17 0.38 -0.03 -0.55 8.34 8.31 2gfoA1 PHE 926 HA 0.09 0.35 0.86 -0.75 4.62 5.16 2gfoA1 PHE 926 HB2 0.05 0.15 0.10 -0.04 3.15 3.41 2gfoA1 PHE 926 HB3 0.09 -0.02 0.09 -0.04 3.06 3.18 2gfoA1 PHE 926 HD2 0.11 0.04 -0.00 -0.04 7.28 7.38 2gfoA1 PHE 926 HE2 0.21 -0.04 -0.12 -0.04 7.38 7.39 2gfoA1 PHE 926 HZ 0.19 -0.05 -0.06 -0.04 7.32 7.36 2gfoA1 GLN 927 H 0.10 0.24 -0.01 -0.55 8.47 8.26 2gfoA1 GLN 927 HA -0.13 0.42 0.74 -0.75 4.36 4.63 2gfoA1 GLN 927 HB2 0.18 0.10 0.25 -0.04 2.15 2.63 2gfoA1 GLN 927 HB3 0.14 -0.01 0.07 -0.04 2.02 2.18 2gfoA1 GLN 927 HG2 -0.01 0.14 -0.08 -0.04 2.40 2.40 2gfoA1 GLN 927 HG3 0.06 -0.02 -0.14 -0.04 2.39 2.24 2gfoA1 GLN 927 HE21 -0.10 -0.03 -0.09 -0.04 6.97 6.71 2gfoA1 GLN 927 HE22 -0.06 0.03 -0.13 -0.04 7.69 7.49 2gfoA1 GLY 928 H -1.18 0.34 0.28 -0.55 8.43 7.32 2gfoA1 GLY 928 HA2 -0.52 0.15 0.58 -0.51 4.01 3.72 2gfoA1 GLY 928 HA3 -1.13 0.05 0.38 -0.51 4.01 2.80 2gfoA1 GLN 929 H -0.23 0.62 0.31 -0.55 8.47 8.62 2gfoA1 GLN 929 HA -0.03 0.27 0.97 -0.75 4.36 4.81 2gfoA1 GLN 929 HB2 -0.42 0.05 -0.24 -0.04 2.15 1.50 2gfoA1 GLN 929 HB3 0.04 -0.15 0.06 -0.04 2.02 1.93 2gfoA1 GLN 929 HG2 0.27 0.13 -0.05 -0.04 2.40 2.72 2gfoA1 GLN 929 HG3 0.26 0.01 -0.13 -0.04 2.39 2.49 2gfoA1 GLN 929 HE21 0.02 0.32 0.07 -0.04 6.97 7.33 2gfoA1 GLN 929 HE22 0.23 -0.04 -0.13 -0.04 7.69 7.71 2gfoA1 PHE 930 H 0.25 0.72 0.33 -0.55 8.34 9.08 2gfoA1 PHE 930 HA 0.31 0.11 1.05 -0.75 4.62 5.33 2gfoA1 PHE 930 HB2 0.15 -0.04 0.03 -0.04 3.15 3.24 2gfoA1 PHE 930 HB3 0.09 0.03 -0.07 -0.04 3.06 3.07 2gfoA1 PHE 930 HD2 0.17 0.02 -0.16 -0.04 7.28 7.26 2gfoA1 PHE 930 HE2 -0.17 -0.00 -0.11 -0.04 7.38 7.06 2gfoA1 PHE 930 HZ -0.43 -0.00 -0.03 -0.04 7.32 6.81 2gfoA1 LYS 931 H 0.33 0.74 0.32 -0.55 8.42 9.25 2gfoA1 LYS 931 HA -0.50 0.21 0.82 -0.75 4.32 4.09 2gfoA1 LYS 931 HB2 0.18 -0.04 0.06 -0.04 1.87 2.04 2gfoA1 LYS 931 HB3 0.16 -0.02 0.13 -0.04 1.79 2.01 2gfoA1 LYS 931 HG2 -0.22 0.02 -0.34 -0.04 1.46 0.89 2gfoA1 LYS 931 HG3 -0.66 0.01 -0.02 -0.04 1.46 0.74 2gfoA1 LYS 931 HD2 0.07 -0.05 -0.06 -0.04 1.69 1.62 2gfoA1 LYS 931 HD3 0.10 0.01 -0.08 -0.04 1.68 1.68 2gfoA1 LYS 931 HE2 -0.08 0.02 -0.13 -0.04 2.99 2.76 2gfoA1 LYS 931 HE3 -0.10 -0.02 -0.08 -0.04 2.99 2.75 2gfoA1 SER 932 H -0.30 0.79 0.27 -0.55 8.46 8.66 2gfoA1 SER 932 HA -0.15 0.36 1.28 -0.75 4.49 5.23 2gfoA1 SER 932 HB2 -0.16 0.04 -0.03 -0.04 3.95 3.76 2gfoA1 SER 932 HB3 -0.09 -0.05 -0.09 -0.04 3.93 3.65 2gfoA1 THR 933 H -0.15 0.77 0.36 -0.55 8.28 8.72 2gfoA1 THR 933 HA -0.13 0.30 0.99 -0.75 4.39 4.79 2gfoA1 THR 933 HB -0.10 -0.04 0.19 -0.04 4.32 4.33 2gfoA1 THR 933 HG23 -0.07 -0.01 -0.10 -0.04 1.22 1.00 2gfoA1 VAL 934 H -0.15 0.59 0.33 -0.55 8.24 8.46 2gfoA1 VAL 934 HA -0.24 0.30 1.09 -0.75 4.13 4.52 2gfoA1 VAL 934 HB -0.31 -0.04 0.10 -0.04 2.12 1.82 2gfoA1 VAL 934 HG13 -1.03 -0.02 -0.18 -0.04 0.97 -0.30 2gfoA1 VAL 934 HG23 -0.24 0.00 -0.17 -0.04 0.95 0.50 2gfoA1 GLN 935 H -0.20 0.83 0.35 -0.55 8.47 8.91 2gfoA1 GLN 935 HA -0.06 0.32 0.92 -0.75 4.36 4.78 2gfoA1 GLN 935 HB2 -0.05 -0.00 -0.10 -0.04 2.15 1.96 2gfoA1 GLN 935 HB3 -0.06 -0.08 0.13 -0.04 2.02 1.96 2gfoA1 GLN 935 HG2 -0.02 0.05 -0.26 -0.04 2.40 2.12 2gfoA1 GLN 935 HG3 0.03 0.17 -0.18 -0.04 2.39 2.37 2gfoA1 GLN 935 HE21 0.20 -0.03 -0.04 -0.04 6.97 7.06 2gfoA1 GLN 935 HE22 0.49 0.01 -0.03 -0.04 7.69 8.12 2gfoA1 CYS 936 H 0.04 0.58 0.13 -0.55 8.50 8.71 2gfoA1 CYS 936 HA 0.25 0.21 0.60 -0.75 4.58 4.88 2gfoA1 CYS 936 HB2 0.31 0.07 0.14 -0.04 2.97 3.45 2gfoA1 CYS 936 HB3 0.06 -0.14 0.21 -0.04 2.97 3.06 2gfoA1 LEU 937 H 0.01 0.73 0.27 -0.55 8.37 8.83 2gfoA1 LEU 937 HA -0.33 0.18 0.51 -0.75 4.35 3.95 2gfoA1 LEU 937 HB2 -0.04 -0.01 -0.11 -0.04 1.64 1.43 2gfoA1 LEU 937 HB3 -0.08 0.02 0.05 -0.04 1.64 1.59 2gfoA1 LEU 937 HG -0.06 -0.04 -0.23 -0.04 1.64 1.26 2gfoA1 LEU 937 HD13 -0.02 -0.01 -0.14 -0.04 0.93 0.72 2gfoA1 LEU 937 HD23 -0.04 0.01 -0.09 -0.04 0.89 0.73 2gfoA1 THR 938 H -0.08 -0.04 -0.23 -0.55 8.28 7.38 2gfoA1 THR 938 HA -0.06 0.26 0.90 -0.75 4.39 4.74 2gfoA1 THR 938 HB -0.03 -0.12 0.12 -0.04 4.32 4.26 2gfoA1 THR 938 HG23 0.00 0.02 -0.10 -0.04 1.22 1.10 2gfoA1 CYS 939 H -0.02 -0.02 0.04 -0.55 8.50 7.95 2gfoA1 CYS 939 HA 0.06 0.29 0.76 -0.75 4.58 4.93 2gfoA1 CYS 939 HB2 -0.12 0.08 0.11 -0.04 2.97 3.01 2gfoA1 CYS 939 HB3 0.11 0.04 0.03 -0.04 2.97 3.11 2gfoA1 HIS 940 H -0.22 0.15 -0.26 -0.55 8.41 7.54 2gfoA1 HIS 940 HA 0.00 0.30 0.28 -0.75 4.63 4.46 2gfoA1 HIS 940 HB2 -0.02 0.16 0.01 -0.04 3.26 3.36 2gfoA1 HIS 940 HB3 -0.02 -0.05 0.13 -0.04 3.20 3.22 2gfoA1 HIS 940 HD2 -0.01 0.07 -0.46 -0.04 6.97 6.54 2gfoA1 HIS 940 HE1 -0.01 -0.04 -0.04 -0.04 7.75 7.61 2gfoA1 LYS 941 H 0.01 -0.13 -0.42 -0.55 8.42 7.33 2gfoA1 LYS 941 HA 0.00 0.12 0.49 -0.75 4.32 4.18 2gfoA1 LYS 941 HB2 -0.06 0.02 0.06 -0.04 1.87 1.85 2gfoA1 LYS 941 HB3 0.06 -0.16 0.04 -0.04 1.79 1.69 2gfoA1 LYS 941 HG2 0.04 0.15 -0.20 -0.04 1.46 1.41 2gfoA1 LYS 941 HG3 0.00 0.05 0.10 -0.04 1.46 1.56 2gfoA1 LYS 941 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 2gfoA1 LYS 941 HD3 0.09 -0.18 -0.02 -0.04 1.68 1.53 2gfoA1 LYS 941 HE2 0.07 -0.03 -0.01 -0.04 2.99 2.98 2gfoA1 LYS 941 HE3 0.05 0.11 0.01 -0.04 2.99 3.13 2gfoA1 LYS 942 H 0.01 0.15 0.26 -0.55 8.42 8.28 2gfoA1 LYS 942 HA -0.02 0.36 1.10 -0.75 4.32 5.01 2gfoA1 LYS 942 HB2 -0.01 -0.06 0.12 -0.04 1.87 1.89 2gfoA1 LYS 942 HB3 -0.03 0.02 -0.01 -0.04 1.79 1.72 2gfoA1 LYS 942 HG2 -0.01 0.01 -0.10 -0.04 1.46 1.31 2gfoA1 LYS 942 HG3 0.01 0.07 0.01 -0.04 1.46 1.50 2gfoA1 LYS 942 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 2gfoA1 LYS 942 HD3 -0.03 -0.00 -0.07 -0.04 1.68 1.54 2gfoA1 LYS 942 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.87 2gfoA1 LYS 942 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 2gfoA1 SER 943 H -0.05 0.69 0.41 -0.55 8.46 8.96 2gfoA1 SER 943 HA 0.01 0.17 0.98 -0.75 4.49 4.89 2gfoA1 SER 943 HB2 0.05 0.07 0.05 -0.04 3.95 4.08 2gfoA1 SER 943 HB3 0.08 -0.03 -0.03 -0.04 3.93 3.91 2gfoA1 ARG 944 H -0.02 0.17 0.21 -0.55 8.46 8.27 2gfoA1 ARG 944 HA -0.16 0.34 1.02 -0.75 4.34 4.79 2gfoA1 ARG 944 HB2 -0.09 -0.01 -0.05 -0.04 1.90 1.72 2gfoA1 ARG 944 HB3 -0.04 -0.03 0.10 -0.04 1.80 1.79 2gfoA1 ARG 944 HG2 -0.30 0.02 -0.33 -0.04 1.67 1.03 2gfoA1 ARG 944 HG3 -0.35 0.02 -0.05 -0.04 1.67 1.25 2gfoA1 ARG 944 HD2 0.08 -0.05 -0.11 -0.04 3.22 3.10 2gfoA1 ARG 944 HD3 -0.02 -0.01 -0.07 -0.04 3.22 3.07 2gfoA1 THR 945 H -0.33 0.61 0.39 -0.55 8.28 8.41 2gfoA1 THR 945 HA -0.04 0.10 0.81 -0.75 4.39 4.51 2gfoA1 THR 945 HB -0.08 -0.01 -0.19 -0.04 4.32 4.00 2gfoA1 THR 945 HG23 -0.05 -0.01 -0.22 -0.04 1.22 0.90 2gfoA1 PHE 946 H 0.13 0.24 0.21 -0.55 8.34 8.37 2gfoA1 PHE 946 HA 0.01 0.33 0.94 -0.75 4.62 5.14 2gfoA1 PHE 946 HB2 -0.04 -0.04 0.14 -0.04 3.15 3.17 2gfoA1 PHE 946 HB3 -0.04 0.05 0.10 -0.04 3.06 3.13 2gfoA1 PHE 946 HD2 -0.22 0.08 -0.06 -0.04 7.28 7.04 2gfoA1 PHE 946 HE2 -0.75 -0.01 -0.12 -0.04 7.38 6.46 2gfoA1 PHE 946 HZ -0.62 -0.08 -0.03 -0.04 7.32 6.56 2gfoA1 GLU 947 H 0.22 0.38 0.26 -0.55 8.60 8.92 2gfoA1 GLU 947 HA 0.09 0.14 0.76 -0.75 4.29 4.53 2gfoA1 GLU 947 HB2 0.11 0.10 0.09 -0.04 2.09 2.35 2gfoA1 GLU 947 HB3 0.10 0.01 -0.13 -0.04 1.99 1.92 2gfoA1 GLU 947 HG2 0.26 -0.11 -0.09 -0.04 2.34 2.35 2gfoA1 GLU 947 HG3 0.37 0.09 -0.19 -0.04 2.34 2.57 2gfoA1 ALA 948 H -0.10 0.11 0.17 -0.55 8.40 8.04 2gfoA1 ALA 948 HA 0.00 0.28 0.76 -0.75 4.34 4.63 2gfoA1 ALA 948 HB3 -0.44 0.00 0.10 -0.04 1.41 1.03 2gfoA1 PHE 949 H -0.50 0.52 0.13 -0.55 8.34 7.94 2gfoA1 PHE 949 HA -0.14 0.20 0.48 -0.75 4.62 4.40 2gfoA1 PHE 949 HB2 -0.25 0.27 0.05 -0.04 3.15 3.18 2gfoA1 PHE 949 HB3 -0.57 -0.04 -0.13 -0.04 3.06 2.28 2gfoA1 PHE 949 HD2 -0.88 0.11 -0.81 -0.04 7.28 5.66 2gfoA1 PHE 949 HE2 -0.22 0.04 -0.19 -0.04 7.38 6.97 2gfoA1 PHE 949 HZ -0.13 -0.02 -0.06 -0.04 7.32 7.07 2gfoA1 TYR 951 HA 0.15 -0.01 0.39 -0.75 4.56 4.34 2gfoA1 TYR 951 HB2 -0.05 0.05 -0.07 -0.04 3.06 2.95 2gfoA1 TYR 951 HB3 -0.02 -0.05 0.06 -0.04 2.98 2.92 2gfoA1 TYR 951 HD2 -0.00 0.03 -0.33 -0.04 7.15 6.81 2gfoA1 TYR 951 HE2 -0.01 -0.00 -0.11 -0.04 6.85 6.69 2gfoA1 LEU 952 H 0.06 0.54 0.32 -0.55 8.37 8.74 2gfoA1 LEU 952 HA -0.19 0.15 0.80 -0.75 4.35 4.35 2gfoA1 LEU 952 HB2 -0.19 -0.03 0.20 -0.04 1.64 1.59 2gfoA1 LEU 952 HB3 -0.42 -0.00 -0.09 -0.04 1.64 1.09 2gfoA1 LEU 952 HG -0.34 0.03 -0.09 -0.04 1.64 1.20 2gfoA1 LEU 952 HD13 -0.31 -0.02 -0.09 -0.04 0.93 0.47 2gfoA1 LEU 952 HD23 -0.68 0.02 -0.08 -0.04 0.89 0.11 2gfoA1 SER 953 H 0.12 0.24 0.10 -0.55 8.46 8.37 2gfoA1 SER 953 HA 0.14 0.21 1.06 -0.75 4.49 5.14 2gfoA1 SER 953 HB2 0.23 0.01 0.11 -0.04 3.95 4.26 2gfoA1 SER 953 HB3 0.35 -0.03 -0.06 -0.04 3.93 4.16 2gfoA1 LEU 954 H -0.10 0.68 0.25 -0.55 8.37 8.65 2gfoA1 LEU 954 HA 0.10 0.22 0.59 -0.75 4.35 4.51 2gfoA1 LEU 954 HB2 -0.12 -0.07 0.00 -0.04 1.64 1.42 2gfoA1 LEU 954 HB3 -0.08 0.08 -0.15 -0.04 1.64 1.46 2gfoA1 LEU 954 HG -0.21 0.03 -0.20 -0.04 1.64 1.21 2gfoA1 LEU 954 HD13 -0.18 -0.03 -0.17 -0.04 0.93 0.51 2gfoA1 LEU 954 HD23 -0.49 0.03 -0.26 -0.04 0.89 0.12 2gfoA1 PRO 955 HA -0.01 0.06 0.64 -0.51 4.44 4.62 2gfoA1 PRO 955 HB2 -0.00 0.07 -0.06 -0.04 2.28 2.24 2gfoA1 PRO 955 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 2gfoA1 PRO 955 HG2 0.02 -0.04 -0.08 -0.04 2.03 1.88 2gfoA1 PRO 955 HG3 0.01 0.16 -0.10 -0.04 2.03 2.06 2gfoA1 PRO 955 HD2 0.14 0.15 0.22 -0.04 3.68 4.14 2gfoA1 PRO 955 HD3 0.22 0.24 0.24 -0.04 3.65 4.32 2gfoA1 LEU 956 H -0.03 0.19 0.15 -0.55 8.37 8.14 2gfoA1 LEU 956 HA -0.03 0.04 0.60 -0.75 4.35 4.21 2gfoA1 LEU 956 HB2 -0.03 0.04 0.08 -0.04 1.64 1.69 2gfoA1 LEU 956 HB3 -0.02 -0.02 -0.01 -0.04 1.64 1.54 2gfoA1 LEU 956 HG -0.06 0.07 -0.12 -0.04 1.64 1.48 2gfoA1 LEU 956 HD13 -0.05 0.00 -0.13 -0.04 0.93 0.71 2gfoA1 LEU 956 HD23 -0.05 0.00 -0.19 -0.04 0.89 0.61 2gfoA1 ALA 957 H -0.01 0.08 0.06 -0.55 8.40 7.98 2gfoA1 ALA 957 HA -0.01 0.19 0.39 -0.75 4.34 4.16 2gfoA1 ALA 957 HB3 -0.00 0.01 -0.07 -0.04 1.41 1.30 2gfoA1 SER 958 H -0.01 0.16 -0.26 -0.55 8.46 7.81 2gfoA1 SER 958 HA -0.01 0.19 0.61 -0.75 4.49 4.53 2gfoA1 SER 958 HB2 -0.00 0.20 -0.12 -0.04 3.95 3.99 2gfoA1 SER 958 HB3 -0.00 -0.04 -0.37 -0.04 3.93 3.47 2gfoA1 THR 959 H -0.01 0.18 0.11 -0.55 8.28 8.01 2gfoA1 THR 959 HA -0.01 0.20 0.81 -0.75 4.39 4.64 2gfoA1 THR 959 HB -0.01 0.02 0.11 -0.04 4.32 4.40 2gfoA1 THR 959 HG23 -0.00 0.02 -0.03 -0.04 1.22 1.16 2gfoA1 SER 960 H -0.01 -0.05 -0.06 -0.55 8.46 7.80 2gfoA1 SER 960 HA -0.01 0.28 0.95 -0.75 4.49 4.95 2gfoA1 SER 960 HB2 -0.01 0.06 -0.01 -0.04 3.95 3.95 2gfoA1 SER 960 HB3 -0.01 0.03 -0.03 -0.04 3.93 3.88 2gfoA1 LYS 961 H -0.00 0.09 0.06 -0.55 8.42 8.01 2gfoA1 LYS 961 HA -0.00 0.29 0.84 -0.75 4.32 4.69 2gfoA1 LYS 961 HB2 -0.01 -0.04 -0.31 -0.04 1.87 1.48 2gfoA1 LYS 961 HB3 -0.00 -0.03 0.03 -0.04 1.79 1.75 2gfoA1 LYS 961 HG2 -0.01 0.04 -0.01 -0.04 1.46 1.45 2gfoA1 LYS 961 HG3 -0.01 0.06 0.11 -0.04 1.46 1.58 2gfoA1 LYS 961 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.60 2gfoA1 LYS 961 HD3 -0.01 -0.04 -0.05 -0.04 1.68 1.55 2gfoA1 LYS 961 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.90 2gfoA1 LYS 961 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.93 2gfoA1 CYS 962 H 0.00 0.69 0.25 -0.55 8.50 8.90 2gfoA1 CYS 962 HA 0.00 0.10 0.33 -0.75 4.58 4.26 2gfoA1 CYS 962 HB2 0.00 -0.05 0.18 -0.04 2.97 3.06 2gfoA1 CYS 962 HB3 0.00 0.11 -0.06 -0.04 2.97 2.98 2gfoA1 THR 963 H 0.01 0.11 0.19 -0.55 8.28 8.05 2gfoA1 THR 963 HA 0.02 0.20 1.05 -0.75 4.39 4.91 2gfoA1 THR 963 HB 0.03 0.05 0.20 -0.04 4.32 4.56 2gfoA1 THR 963 HG23 0.01 0.03 0.02 -0.04 1.22 1.25 2gfoA1 LEU 964 H 0.06 0.87 0.27 -0.55 8.37 9.03 2gfoA1 LEU 964 HA 0.01 0.08 0.39 -0.75 4.35 4.08 2gfoA1 LEU 964 HB2 0.15 0.10 0.05 -0.04 1.64 1.90 2gfoA1 LEU 964 HB3 0.06 -0.03 0.14 -0.04 1.64 1.77 2gfoA1 LEU 964 HG -0.07 -0.05 -0.14 -0.04 1.64 1.34 2gfoA1 LEU 964 HD13 -0.02 0.01 -0.08 -0.04 0.93 0.80 2gfoA1 LEU 964 HD23 0.03 0.01 -0.05 -0.04 0.89 0.83 2gfoA1 GLN 965 H 0.03 0.11 -0.14 -0.55 8.47 7.92 2gfoA1 GLN 965 HA -0.06 0.11 0.43 -0.75 4.36 4.09 2gfoA1 GLN 965 HB2 0.06 -0.05 0.10 -0.04 2.15 2.22 2gfoA1 GLN 965 HB3 0.10 0.06 -0.04 -0.04 2.02 2.10 2gfoA1 GLN 965 HG2 0.14 0.04 0.02 -0.04 2.40 2.56 2gfoA1 GLN 965 HG3 0.34 0.04 0.04 -0.04 2.39 2.77 2gfoA1 GLN 965 HE21 0.11 0.00 0.04 -0.04 6.97 7.08 2gfoA1 GLN 965 HE22 0.20 0.04 0.05 -0.04 7.69 7.94 2gfoA1 ASP 966 H 0.01 0.07 -0.25 -0.55 8.40 7.69 2gfoA1 ASP 966 HA 0.02 0.08 0.47 -0.75 4.63 4.45 2gfoA1 ASP 966 HB2 0.00 0.10 0.13 -0.04 2.71 2.91 2gfoA1 ASP 966 HB3 0.01 0.05 0.05 -0.04 2.70 2.77 2gfoA1 CYS 967 H -0.03 0.27 -0.25 -0.55 8.50 7.95 2gfoA1 CYS 967 HA -0.02 0.12 0.46 -0.75 4.58 4.38 2gfoA1 CYS 967 HB2 -0.07 0.09 0.11 -0.04 2.97 3.06 2gfoA1 CYS 967 HB3 -0.05 0.10 -0.05 -0.04 2.97 2.93 2gfoA1 LEU 968 H -0.16 0.48 -0.01 -0.55 8.37 8.14 2gfoA1 LEU 968 HA -0.23 0.06 0.50 -0.75 4.35 3.93 2gfoA1 LEU 968 HB2 -0.70 0.04 0.12 -0.04 1.64 1.05 2gfoA1 LEU 968 HB3 -1.10 0.00 0.00 -0.04 1.64 0.50 2gfoA1 LEU 968 HG -0.29 0.03 -0.01 -0.04 1.64 1.34 2gfoA1 LEU 968 HD13 -0.35 -0.04 -0.13 -0.04 0.93 0.36 2gfoA1 LEU 968 HD23 -0.40 0.00 -0.05 -0.04 0.89 0.40 2gfoA1 ARG 969 H -0.06 0.46 -0.21 -0.55 8.46 8.09 2gfoA1 ARG 969 HA 0.11 0.06 0.48 -0.75 4.34 4.24 2gfoA1 ARG 969 HB2 0.05 0.06 0.14 -0.04 1.90 2.11 2gfoA1 ARG 969 HB3 0.07 -0.03 0.03 -0.04 1.80 1.83 2gfoA1 ARG 969 HG2 0.33 -0.01 -0.00 -0.04 1.67 1.95 2gfoA1 ARG 969 HG3 0.15 0.22 0.05 -0.04 1.67 2.05 2gfoA1 ARG 969 HD2 0.08 0.00 -0.01 -0.04 3.22 3.25 2gfoA1 ARG 969 HD3 0.13 -0.01 -0.03 -0.04 3.22 3.27 2gfoA1 LEU 970 H 0.01 0.41 -0.13 -0.55 8.37 8.12 2gfoA1 LEU 970 HA 0.00 -0.01 0.40 -0.75 4.35 3.99 2gfoA1 LEU 970 HB2 0.00 -0.02 0.11 -0.04 1.64 1.70 2gfoA1 LEU 970 HB3 0.01 0.16 0.09 -0.04 1.64 1.87 2gfoA1 LEU 970 HG -0.01 0.03 -0.09 -0.04 1.64 1.52 2gfoA1 LEU 970 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.88 2gfoA1 LEU 970 HD23 -0.01 -0.03 -0.24 -0.04 0.89 0.57 2gfoA1 PHE 971 H 0.11 0.33 -0.36 -0.55 8.34 7.87 2gfoA1 PHE 971 HA -0.09 -0.01 0.34 -0.75 4.62 4.10 2gfoA1 PHE 971 HB2 -0.12 -0.01 0.16 -0.04 3.15 3.14 2gfoA1 PHE 971 HB3 -0.13 0.21 0.20 -0.04 3.06 3.30 2gfoA1 PHE 971 HD2 -0.11 0.04 0.02 -0.04 7.28 7.19 2gfoA1 PHE 971 HE2 -0.18 -0.03 -0.09 -0.04 7.38 7.04 2gfoA1 PHE 971 HZ -0.83 -0.05 -0.09 -0.04 7.32 6.31 2gfoA1 SER 972 H 0.03 0.24 -0.44 -0.55 8.46 7.74 2gfoA1 SER 972 HA -0.30 0.26 0.64 -0.75 4.49 4.34 2gfoA1 SER 972 HB2 0.04 0.04 0.11 -0.04 3.95 4.10 2gfoA1 SER 972 HB3 -0.01 -0.11 0.16 -0.04 3.93 3.93 2gfoA1 LYS 973 H -0.09 0.50 -0.21 -0.55 8.42 8.08 2gfoA1 LYS 973 HA -0.06 -0.05 0.67 -0.75 4.32 4.12 2gfoA1 LYS 973 HB2 -0.05 0.23 0.21 -0.04 1.87 2.22 2gfoA1 LYS 973 HB3 -0.05 0.03 0.01 -0.04 1.79 1.74 2gfoA1 LYS 973 HG2 -0.02 -0.06 0.06 -0.04 1.46 1.39 2gfoA1 LYS 973 HG3 -0.03 -0.07 0.09 -0.04 1.46 1.42 2gfoA1 LYS 973 HD2 -0.01 0.14 0.10 -0.04 1.69 1.88 2gfoA1 LYS 973 HD3 -0.00 -0.10 -0.03 -0.04 1.68 1.51 2gfoA1 LYS 973 HE2 -0.01 0.01 -0.12 -0.04 2.99 2.83 2gfoA1 LYS 973 HE3 0.02 0.14 -0.03 -0.04 2.99 3.07 2gfoA1 GLU 974 H -0.06 0.00 0.19 -0.55 8.60 8.18 2gfoA1 GLU 974 HA -0.11 0.23 0.48 -0.75 4.29 4.13 2gfoA1 GLU 974 HB2 -0.05 -0.06 0.07 -0.04 2.09 2.02 2gfoA1 GLU 974 HB3 -0.07 -0.04 -0.04 -0.04 1.99 1.80 2gfoA1 GLU 974 HG2 -0.07 0.06 0.01 -0.04 2.34 2.30 2gfoA1 GLU 974 HG3 -0.05 -0.03 0.15 -0.04 2.34 2.37 2gfoA1 GLU 975 H -0.11 0.51 0.41 -0.55 8.60 8.86 2gfoA1 GLU 975 HA -0.06 0.12 0.94 -0.75 4.29 4.53 2gfoA1 GLU 975 HB2 -0.10 0.16 -0.02 -0.04 2.09 2.09 2gfoA1 GLU 975 HB3 -0.11 -0.01 0.11 -0.04 1.99 1.94 2gfoA1 GLU 975 HG2 -0.05 -0.02 0.05 -0.04 2.34 2.29 2gfoA1 GLU 975 HG3 -0.05 -0.01 0.07 -0.04 2.34 2.30 2gfoA1 LYS 976 H -0.04 0.14 0.19 -0.55 8.42 8.16 2gfoA1 LYS 976 HA -0.05 0.22 0.93 -0.75 4.32 4.67 2gfoA1 LYS 976 HB2 -0.03 -0.01 0.07 -0.04 1.87 1.87 2gfoA1 LYS 976 HB3 -0.02 -0.03 0.14 -0.04 1.79 1.83 2gfoA1 LYS 976 HG2 -0.01 -0.04 -0.24 -0.04 1.46 1.13 2gfoA1 LYS 976 HG3 -0.02 0.08 0.02 -0.04 1.46 1.49 2gfoA1 LYS 976 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.61 2gfoA1 LYS 976 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.58 2gfoA1 LYS 976 HE2 -0.01 -0.04 -0.09 -0.04 2.99 2.81 2gfoA1 LYS 976 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.89 2gfoA1 LEU 977 H -0.04 0.79 0.42 -0.55 8.37 9.00 2gfoA1 LEU 977 HA -0.01 0.07 0.86 -0.75 4.35 4.52 2gfoA1 LEU 977 HB2 -0.03 -0.03 0.13 -0.04 1.64 1.67 2gfoA1 LEU 977 HB3 0.00 0.10 -0.12 -0.04 1.64 1.58 2gfoA1 LEU 977 HG -0.03 -0.04 -0.04 -0.04 1.64 1.48 2gfoA1 LEU 977 HD13 -0.08 -0.02 -0.33 -0.04 0.93 0.46 2gfoA1 LEU 977 HD23 -0.06 0.04 -0.04 -0.04 0.89 0.80 2gfoA1 THR 978 H 0.01 0.02 0.08 -0.55 8.28 7.84 2gfoA1 THR 978 HA 0.02 0.24 1.05 -0.75 4.39 4.95 2gfoA1 THR 978 HB 0.01 -0.06 0.10 -0.04 4.32 4.33 2gfoA1 THR 978 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 2gfoA1 ASP 979 H 0.02 0.01 0.11 -0.55 8.40 7.98 2gfoA1 ASP 979 HA 0.02 0.25 0.36 -0.75 4.63 4.50 2gfoA1 ASP 979 HB2 0.02 -0.05 0.25 -0.04 2.71 2.89 2gfoA1 ASP 979 HB3 0.02 0.07 0.14 -0.04 2.70 2.89 2gfoA1 ASN 980 H 0.02 0.14 0.16 -0.55 8.53 8.30 2gfoA1 ASN 980 HA 0.03 0.15 0.56 -0.75 4.76 4.74 2gfoA1 ASN 980 HB2 0.03 -0.02 0.06 -0.04 2.88 2.90 2gfoA1 ASN 980 HB3 0.03 0.08 0.08 -0.04 2.79 2.93 2gfoA1 ASN 980 HD21 0.02 0.01 0.02 -0.04 7.03 7.04 2gfoA1 ASN 980 HD22 0.02 0.03 0.02 -0.04 7.74 7.77 2gfoA1 ASN 981 H 0.03 -0.15 -0.43 -0.55 8.53 7.43 2gfoA1 ASN 981 HA 0.04 0.18 0.26 -0.75 4.76 4.49 2gfoA1 ASN 981 HB2 0.02 -0.26 -0.04 -0.04 2.88 2.56 2gfoA1 ASN 981 HB3 0.01 0.08 0.07 -0.04 2.79 2.92 2gfoA1 ASN 981 HD21 0.02 0.04 0.01 -0.04 7.03 7.07 2gfoA1 ASN 981 HD22 0.01 0.02 0.04 -0.04 7.74 7.77 2gfoA1 ARG 982 H 0.05 0.30 -0.82 -0.55 8.46 7.45 2gfoA1 ARG 982 HA 0.14 0.10 0.66 -0.75 4.34 4.48 2gfoA1 ARG 982 HB2 0.09 0.21 -0.29 -0.04 1.90 1.87 2gfoA1 ARG 982 HB3 0.05 0.10 -0.22 -0.04 1.80 1.69 2gfoA1 ARG 982 HG2 0.04 0.15 -0.01 -0.04 1.67 1.81 2gfoA1 ARG 982 HG3 0.03 -0.11 -0.25 -0.04 1.67 1.30 2gfoA1 ARG 982 HD2 0.02 -0.13 -0.26 -0.04 3.22 2.82 2gfoA1 ARG 982 HD3 0.02 0.11 0.03 -0.04 3.22 3.33 2gfoA1 PHE 983 H 0.50 0.36 0.23 -0.55 8.34 8.88 2gfoA1 PHE 983 HA 0.05 0.20 0.48 -0.75 4.62 4.60 2gfoA1 PHE 983 HB2 0.04 -0.01 0.01 -0.04 3.15 3.14 2gfoA1 PHE 983 HB3 0.01 0.06 -0.06 -0.04 3.06 3.03 2gfoA1 PHE 983 HD2 0.01 0.12 -0.09 -0.04 7.28 7.28 2gfoA1 PHE 983 HE2 -0.02 -0.01 -0.15 -0.04 7.38 7.16 2gfoA1 PHE 983 HZ -0.04 -0.11 -0.12 -0.04 7.32 7.02 2gfoA1 TYR 984 H 0.11 0.18 0.09 -0.55 8.29 8.11 2gfoA1 TYR 984 HA -0.34 0.18 0.67 -0.75 4.56 4.32 2gfoA1 TYR 984 HB2 -0.09 0.03 -0.01 -0.04 3.06 2.95 2gfoA1 TYR 984 HB3 -0.08 -0.01 0.11 -0.04 2.98 2.96 2gfoA1 TYR 984 HD2 -0.08 -0.05 -0.28 -0.04 7.15 6.71 2gfoA1 TYR 984 HE2 -0.05 0.03 -0.23 -0.04 6.85 6.55 2gfoA1 CYS 985 H -0.86 0.65 0.28 -0.55 8.50 8.02 2gfoA1 CYS 985 HA -0.43 0.11 0.65 -0.75 4.58 4.15 2gfoA1 CYS 985 HB2 -0.44 0.07 0.09 -0.04 2.97 2.65 2gfoA1 CYS 985 HB3 -0.37 0.06 0.18 -0.04 2.97 2.81 2gfoA1 SER 986 H 0.01 0.23 0.18 -0.55 8.46 8.33 2gfoA1 SER 986 HA 0.06 0.12 0.29 -0.75 4.49 4.21 2gfoA1 SER 986 HB2 0.11 0.05 0.07 -0.04 3.95 4.14 2gfoA1 SER 986 HB3 0.15 0.07 0.10 -0.04 3.93 4.21 2gfoA1 HIS 987 H 0.07 -0.02 -0.17 -0.55 8.41 7.74 2gfoA1 HIS 987 HA -0.02 0.22 0.67 -0.75 4.63 4.74 2gfoA1 HIS 987 HB2 0.00 0.04 0.06 -0.04 3.26 3.33 2gfoA1 HIS 987 HB3 -0.02 -0.13 0.09 -0.04 3.20 3.10 2gfoA1 HIS 987 HD2 -0.03 -0.09 -0.20 -0.04 6.97 6.61 2gfoA1 HIS 987 HE1 0.00 0.01 -0.01 -0.04 7.75 7.71 2gfoA1 CYS 988 H -0.05 -0.05 -0.09 -0.55 8.50 7.77 2gfoA1 CYS 988 HA -0.19 0.12 0.51 -0.75 4.58 4.27 2gfoA1 CYS 988 HB2 -0.20 0.01 0.06 -0.04 2.97 2.79 2gfoA1 CYS 988 HB3 -0.13 0.07 0.00 -0.04 2.97 2.87 2gfoA1 ARG 989 H -0.29 0.14 -0.52 -0.55 8.46 7.25 2gfoA1 ARG 989 HA -0.28 -0.01 0.21 -0.75 4.34 3.51 2gfoA1 ARG 989 HB2 -0.10 0.16 -0.14 -0.04 1.90 1.77 2gfoA1 ARG 989 HB3 0.00 -0.07 0.20 -0.04 1.80 1.89 2gfoA1 ARG 989 HG2 0.04 -0.05 0.02 -0.04 1.67 1.64 2gfoA1 ARG 989 HG3 -0.09 0.17 -0.17 -0.04 1.67 1.55 2gfoA1 ARG 989 HD2 -0.08 0.02 -0.05 -0.04 3.22 3.08 2gfoA1 ARG 989 HD3 -0.02 -0.04 -0.00 -0.04 3.22 3.11 2gfoA1 ALA 990 H -0.73 0.33 -0.03 -0.55 8.40 7.42 2gfoA1 ALA 990 HA -0.13 0.09 0.61 -0.75 4.34 4.15 2gfoA1 ALA 990 HB3 -0.14 0.03 -0.16 -0.04 1.41 1.10 2gfoA1 ARG 991 H -0.07 0.13 0.12 -0.55 8.46 8.09 2gfoA1 ARG 991 HA -0.20 0.25 0.67 -0.75 4.34 4.31 2gfoA1 ARG 991 HB2 -0.02 -0.04 0.05 -0.04 1.90 1.85 2gfoA1 ARG 991 HB3 -0.01 0.10 -0.09 -0.04 1.80 1.76 2gfoA1 ARG 991 HG2 0.11 -0.05 -0.13 -0.04 1.67 1.56 2gfoA1 ARG 991 HG3 0.05 -0.03 0.01 -0.04 1.67 1.66 2gfoA1 ARG 991 HD2 0.03 -0.03 -0.04 -0.04 3.22 3.15 2gfoA1 ARG 991 HD3 0.03 0.12 -0.08 -0.04 3.22 3.25 2gfoA1 ARG 992 H -0.14 0.66 0.29 -0.55 8.46 8.71 2gfoA1 ARG 992 HA -0.05 0.11 0.89 -0.75 4.34 4.54 2gfoA1 ARG 992 HB2 -0.28 -0.02 0.03 -0.04 1.90 1.59 2gfoA1 ARG 992 HB3 0.01 0.02 0.10 -0.04 1.80 1.89 2gfoA1 ARG 992 HG2 -0.22 0.13 -0.59 -0.04 1.67 0.95 2gfoA1 ARG 992 HG3 -0.16 -0.18 -0.03 -0.04 1.67 1.26 2gfoA1 ARG 992 HD2 -0.05 -0.17 0.05 -0.04 3.22 3.02 2gfoA1 ARG 992 HD3 -0.06 0.12 0.09 -0.04 3.22 3.33 2gfoA1 ASP 993 H 0.02 0.08 0.20 -0.55 8.40 8.16 2gfoA1 ASP 993 HA 0.08 0.23 0.79 -0.75 4.63 4.97 2gfoA1 ASP 993 HB2 0.01 -0.11 0.12 -0.04 2.71 2.68 2gfoA1 ASP 993 HB3 0.01 0.10 0.19 -0.04 2.70 2.95 2gfoA1 SER 994 H 0.01 0.56 0.40 -0.55 8.46 8.88 2gfoA1 SER 994 HA -0.03 0.14 0.93 -0.75 4.49 4.77 2gfoA1 SER 994 HB2 -0.38 0.08 -0.03 -0.04 3.95 3.57 2gfoA1 SER 994 HB3 -0.19 -0.05 -0.30 -0.04 3.93 3.36 2gfoA1 LEU 995 H -0.11 0.57 0.35 -0.55 8.37 8.63 2gfoA1 LEU 995 HA -0.08 0.30 0.90 -0.75 4.35 4.70 2gfoA1 LEU 995 HB2 -0.06 -0.04 0.10 -0.04 1.64 1.60 2gfoA1 LEU 995 HB3 -0.07 0.02 -0.04 -0.04 1.64 1.51 2gfoA1 LEU 995 HG -0.04 -0.05 -0.12 -0.04 1.64 1.39 2gfoA1 LEU 995 HD13 -0.00 0.00 -0.07 -0.04 0.93 0.82 2gfoA1 LEU 995 HD23 -0.04 0.00 -0.24 -0.04 0.89 0.57 2gfoA1 LYS 996 H -0.12 0.64 0.36 -0.55 8.42 8.75 2gfoA1 LYS 996 HA -0.17 0.29 1.13 -0.75 4.32 4.81 2gfoA1 LYS 996 HB2 -0.18 -0.06 -0.15 -0.04 1.87 1.44 2gfoA1 LYS 996 HB3 -0.15 0.01 0.07 -0.04 1.79 1.68 2gfoA1 LYS 996 HG2 -0.19 0.04 -0.32 -0.04 1.46 0.95 2gfoA1 LYS 996 HG3 -0.18 -0.02 -0.14 -0.04 1.46 1.07 2gfoA1 LYS 996 HD2 -0.13 -0.02 -0.10 -0.04 1.69 1.39 2gfoA1 LYS 996 HD3 -0.15 0.02 -0.11 -0.04 1.68 1.39 2gfoA1 LYS 996 HE2 -0.14 0.01 -0.14 -0.04 2.99 2.68 2gfoA1 LYS 996 HE3 -0.11 -0.03 -0.13 -0.04 2.99 2.68 2gfoA1 LYS 997 H -0.15 0.73 0.36 -0.55 8.42 8.81 2gfoA1 LYS 997 HA -0.18 0.25 0.80 -0.75 4.32 4.44 2gfoA1 LYS 997 HB2 -0.10 -0.08 0.02 -0.04 1.87 1.66 2gfoA1 LYS 997 HB3 -0.11 -0.10 0.20 -0.04 1.79 1.74 2gfoA1 LYS 997 HG2 -0.10 -0.00 -0.20 -0.04 1.46 1.11 2gfoA1 LYS 997 HG3 -0.11 0.33 0.03 -0.04 1.46 1.67 2gfoA1 LYS 997 HD2 -0.05 -0.08 0.01 -0.04 1.69 1.53 2gfoA1 LYS 997 HD3 -0.05 -0.09 -0.02 -0.04 1.68 1.48 2gfoA1 LYS 997 HE2 -0.01 -0.09 -0.02 -0.04 2.99 2.82 2gfoA1 LYS 997 HE3 -0.02 0.04 -0.04 -0.04 2.99 2.92 2gfoA1 ILE 998 H -0.34 0.38 0.14 -0.55 8.25 7.88 2gfoA1 ILE 998 HA -0.21 0.25 1.29 -0.75 4.18 4.76 2gfoA1 ILE 998 HB -0.45 -0.04 0.02 -0.04 1.89 1.39 2gfoA1 ILE 998 HG12 -0.87 -0.01 -0.03 -0.04 1.49 0.55 2gfoA1 ILE 998 HG13 -1.05 0.11 0.02 -0.04 1.21 0.25 2gfoA1 ILE 998 HG23 -0.34 0.01 -0.22 -0.04 0.93 0.34 2gfoA1 ILE 998 HD13 -1.12 -0.01 -0.28 -0.04 0.88 -0.57 2gfoA1 GLU 999 H -0.01 0.65 0.37 -0.55 8.60 9.06 2gfoA1 GLU 999 HA 0.13 0.20 0.92 -0.75 4.29 4.79 2gfoA1 GLU 999 HB2 0.12 -0.03 0.07 -0.04 2.09 2.21 2gfoA1 GLU 999 HB3 0.15 0.05 -0.00 -0.04 1.99 2.15 2gfoA1 GLU 999 HG2 0.05 0.07 -0.02 -0.04 2.34 2.40 2gfoA1 GLU 999 HG3 -0.02 -0.03 -0.49 -0.04 2.34 1.76 2gfoA1 ILE 1000 H 0.27 0.29 0.18 -0.55 8.25 8.44 2gfoA1 ILE 1000 HA 0.55 0.10 0.67 -0.75 4.18 4.75 2gfoA1 ILE 1000 HB 0.19 0.15 0.10 -0.04 1.89 2.29 2gfoA1 ILE 1000 HG12 0.19 0.03 -0.07 -0.04 1.49 1.59 2gfoA1 ILE 1000 HG13 0.29 -0.02 -0.00 -0.04 1.21 1.44 2gfoA1 ILE 1000 HG23 0.22 -0.00 -0.29 -0.04 0.93 0.81 2gfoA1 ILE 1000 HD13 -0.03 -0.00 -0.08 -0.04 0.88 0.73 2gfoA1 TRP 1001 H 0.51 0.47 0.40 -0.55 7.97 8.79 2gfoA1 TRP 1001 HA 0.07 -0.02 0.70 -0.75 4.62 4.61 2gfoA1 TRP 1001 HB2 0.22 -0.02 -0.20 -0.04 3.23 3.18 2gfoA1 TRP 1001 HB3 0.10 0.06 -0.11 -0.04 3.23 3.25 2gfoA1 TRP 1001 HD1 -0.14 0.05 -0.20 -0.04 7.22 6.89 2gfoA1 TRP 1001 HE1 -0.13 -0.01 -0.04 -0.04 10.20 9.98 2gfoA1 TRP 1001 HE3 0.06 0.01 -0.14 -0.04 7.59 7.48 2gfoA1 TRP 1001 HZ2 -0.63 -0.07 -0.05 -0.04 7.44 6.64 2gfoA1 TRP 1001 HZ3 -0.19 0.01 -0.11 -0.04 7.13 6.80 2gfoA1 TRP 1001 HH2 -1.44 -0.12 -0.11 -0.04 7.19 5.48 2gfoA1 LYS 1002 H 0.20 0.51 0.28 -0.55 8.42 8.86 2gfoA1 LYS 1002 HA -0.08 0.12 0.52 -0.75 4.32 4.12 2gfoA1 LYS 1002 HB2 -0.17 0.05 0.10 -0.04 1.87 1.81 2gfoA1 LYS 1002 HB3 -0.13 0.02 -0.25 -0.04 1.79 1.39 2gfoA1 LYS 1002 HG2 -0.23 -0.08 -0.10 -0.04 1.46 1.01 2gfoA1 LYS 1002 HG3 -0.38 -0.01 -0.24 -0.04 1.46 0.79 2gfoA1 LYS 1002 HD2 -0.46 0.14 -0.11 -0.04 1.69 1.22 2gfoA1 LYS 1002 HD3 -0.29 -0.03 -0.07 -0.04 1.68 1.24 2gfoA1 LYS 1002 HE2 -0.73 -0.07 -0.11 -0.04 2.99 2.04 2gfoA1 LYS 1002 HE3 -2.06 0.04 -0.14 -0.04 2.99 0.79 2gfoA1 LEU 1003 H -0.04 0.17 0.11 -0.55 8.37 8.07 2gfoA1 LEU 1003 HA 0.09 0.14 0.61 -0.75 4.35 4.44 2gfoA1 LEU 1003 HB2 0.10 -0.04 0.02 -0.04 1.64 1.67 2gfoA1 LEU 1003 HB3 0.20 0.18 -0.07 -0.04 1.64 1.91 2gfoA1 LEU 1003 HG 0.11 -0.08 -0.23 -0.04 1.64 1.40 2gfoA1 LEU 1003 HD13 0.18 -0.01 -0.13 -0.04 0.93 0.93 2gfoA1 LEU 1003 HD23 0.10 0.01 -0.12 -0.04 0.89 0.84 2gfoA1 PRO 1004 HA -0.04 0.24 0.56 -0.51 4.44 4.69 2gfoA1 PRO 1004 HB2 0.04 0.16 -0.18 -0.04 2.28 2.26 2gfoA1 PRO 1004 HB3 -0.05 0.05 -0.87 -0.04 2.02 1.11 2gfoA1 PRO 1004 HG2 0.13 -0.06 -0.31 -0.04 2.03 1.75 2gfoA1 PRO 1004 HG3 0.08 0.21 -0.05 -0.04 2.03 2.23 2gfoA1 PRO 1004 HD2 0.14 -0.03 0.06 -0.04 3.68 3.80 2gfoA1 PRO 1004 HD3 -0.01 0.08 0.09 -0.04 3.65 3.77 2gfoA1 PRO 1005 HA 0.04 0.05 0.57 -0.51 4.44 4.60 2gfoA1 PRO 1005 HB2 -0.04 -0.11 -0.04 -0.04 2.28 2.04 2gfoA1 PRO 1005 HB3 -0.04 -0.01 0.09 -0.04 2.02 2.01 2gfoA1 PRO 1005 HG2 -0.09 0.03 0.25 -0.04 2.03 2.18 2gfoA1 PRO 1005 HG3 -0.06 0.00 0.13 -0.04 2.03 2.06 2gfoA1 PRO 1005 HD2 -0.02 0.21 0.13 -0.04 3.68 3.96 2gfoA1 PRO 1005 HD3 -0.02 0.08 0.15 -0.04 3.65 3.82 2gfoA1 VAL 1006 H -0.00 0.71 -0.02 -0.55 8.24 8.38 2gfoA1 VAL 1006 HA 0.26 0.06 1.04 -0.75 4.13 4.74 2gfoA1 VAL 1006 HB -0.55 0.08 0.02 -0.04 2.12 1.63 2gfoA1 VAL 1006 HG13 0.31 -0.03 -0.07 -0.04 0.97 1.14 2gfoA1 VAL 1006 HG23 -0.15 -0.04 -0.07 -0.04 0.95 0.64 2gfoA1 LEU 1007 H 0.29 0.56 0.17 -0.55 8.37 8.85 2gfoA1 LEU 1007 HA 0.16 0.24 0.92 -0.75 4.35 4.91 2gfoA1 LEU 1007 HB2 -0.15 0.11 -0.20 -0.04 1.64 1.36 2gfoA1 LEU 1007 HB3 -0.42 -0.08 -0.03 -0.04 1.64 1.07 2gfoA1 LEU 1007 HG -0.10 -0.03 -0.45 -0.04 1.64 1.01 2gfoA1 LEU 1007 HD13 0.06 0.01 -0.03 -0.04 0.93 0.92 2gfoA1 LEU 1007 HD23 -0.52 -0.03 -0.16 -0.04 0.89 0.14 2gfoA1 LEU 1008 H 0.17 0.28 0.26 -0.55 8.37 8.53 2gfoA1 LEU 1008 HA -0.20 0.23 1.03 -0.75 4.35 4.65 2gfoA1 LEU 1008 HB2 0.12 0.07 0.20 -0.04 1.64 1.99 2gfoA1 LEU 1008 HB3 -0.25 -0.04 -0.04 -0.04 1.64 1.27 2gfoA1 LEU 1008 HG -0.74 -0.02 -0.04 -0.04 1.64 0.80 2gfoA1 LEU 1008 HD13 0.35 0.02 -0.24 -0.04 0.93 1.02 2gfoA1 LEU 1008 HD23 0.06 0.01 -0.06 -0.04 0.89 0.86 2gfoA1 VAL 1009 H -0.26 0.73 0.35 -0.55 8.24 8.52 2gfoA1 VAL 1009 HA -0.08 0.25 1.09 -0.75 4.13 4.64 2gfoA1 VAL 1009 HB -0.09 -0.10 0.13 -0.04 2.12 2.03 2gfoA1 VAL 1009 HG13 -0.14 -0.00 -0.18 -0.04 0.97 0.60 2gfoA1 VAL 1009 HG23 -0.06 0.02 -0.28 -0.04 0.95 0.58 2gfoA1 HIS 1010 H -0.00 0.81 0.34 -0.55 8.41 9.02 2gfoA1 HIS 1010 HA -0.38 0.13 0.95 -0.75 4.63 4.58 2gfoA1 HIS 1010 HB2 -0.50 -0.04 0.00 -0.04 3.26 2.69 2gfoA1 HIS 1010 HB3 -0.11 0.07 0.10 -0.04 3.20 3.22 2gfoA1 HIS 1010 HD2 -1.07 0.02 -0.01 -0.04 6.97 5.86 2gfoA1 HIS 1010 HE1 0.11 -0.00 -0.10 -0.04 7.75 7.71 2gfoA1 LEU 1011 H -0.36 0.78 0.39 -0.55 8.37 8.64 2gfoA1 LEU 1011 HA -0.24 0.13 0.83 -0.75 4.35 4.31 2gfoA1 LEU 1011 HB2 -0.10 0.08 0.24 -0.04 1.64 1.82 2gfoA1 LEU 1011 HB3 -0.11 -0.04 -0.02 -0.04 1.64 1.43 2gfoA1 LEU 1011 HG -0.17 0.04 -0.13 -0.04 1.64 1.33 2gfoA1 LEU 1011 HD13 -0.05 0.04 -0.12 -0.04 0.93 0.76 2gfoA1 LEU 1011 HD23 -0.10 -0.02 -0.18 -0.04 0.89 0.54 2gfoA1 LYS 1012 H -0.21 0.67 0.17 -0.55 8.42 8.50 2gfoA1 LYS 1012 HA -0.26 -0.01 0.38 -0.75 4.32 3.67 2gfoA1 LYS 1012 HB2 -0.05 0.02 0.18 -0.04 1.87 1.98 2gfoA1 LYS 1012 HB3 0.01 -0.00 0.06 -0.04 1.79 1.82 2gfoA1 LYS 1012 HG2 0.13 -0.04 -0.09 -0.04 1.46 1.41 2gfoA1 LYS 1012 HG3 -0.14 -0.01 -0.22 -0.04 1.46 1.05 2gfoA1 LYS 1012 HD2 0.04 0.03 -0.65 -0.04 1.69 1.07 2gfoA1 LYS 1012 HD3 0.03 -0.06 -0.13 -0.04 1.68 1.48 2gfoA1 LYS 1012 HE2 0.13 -0.06 -0.08 -0.04 2.99 2.93 2gfoA1 LYS 1012 HE3 0.14 0.06 -0.14 -0.04 2.99 3.01 2gfoA1 ARG 1013 H -0.01 0.34 0.35 -0.55 8.46 8.58 2gfoA1 ARG 1013 HA -0.15 0.09 0.71 -0.75 4.34 4.23 2gfoA1 ARG 1013 HB2 -0.75 -0.06 0.19 -0.04 1.90 1.24 2gfoA1 ARG 1013 HB3 -0.48 0.00 0.16 -0.04 1.80 1.44 2gfoA1 ARG 1013 HG2 -0.13 -0.05 -0.02 -0.04 1.67 1.43 2gfoA1 ARG 1013 HG3 -0.05 0.09 -0.03 -0.04 1.67 1.64 2gfoA1 ARG 1013 HD2 -0.19 -0.12 0.06 -0.04 3.22 2.93 2gfoA1 ARG 1013 HD3 -0.21 0.09 0.10 -0.04 3.22 3.16 2gfoA1 PHE 1014 H 0.01 0.05 0.10 -0.55 8.34 7.95 2gfoA1 PHE 1014 HA 0.01 0.29 0.79 -0.75 4.62 4.96 2gfoA1 PHE 1014 HB2 0.08 -0.03 0.12 -0.04 3.15 3.28 2gfoA1 PHE 1014 HB3 0.02 -0.01 0.05 -0.04 3.06 3.08 2gfoA1 PHE 1014 HD2 -0.03 0.03 0.02 -0.04 7.28 7.26 2gfoA1 PHE 1014 HE2 -0.70 -0.00 -0.05 -0.04 7.38 6.58 2gfoA1 PHE 1014 HZ -1.61 0.06 -0.13 -0.04 7.32 5.60 2gfoA1 SER 1015 H 0.20 0.61 0.46 -0.55 8.46 9.18 2gfoA1 SER 1015 HA 0.17 0.12 0.45 -0.75 4.49 4.47 2gfoA1 SER 1015 HB2 0.09 0.00 0.06 -0.04 3.95 4.07 2gfoA1 SER 1015 HB3 0.09 0.14 -0.07 -0.04 3.93 4.05 2gfoA1 TYR 1016 H 0.20 0.30 0.12 -0.55 8.29 8.35 2gfoA1 TYR 1016 HA 0.08 0.12 0.84 -0.75 4.56 4.84 2gfoA1 TYR 1016 HB2 0.04 0.01 -0.05 -0.04 3.06 3.01 2gfoA1 TYR 1016 HB3 0.03 0.05 0.09 -0.04 2.98 3.11 2gfoA1 TYR 1016 HD2 0.02 0.01 -0.28 -0.04 7.15 6.86 2gfoA1 TYR 1016 HE2 -0.07 0.10 -0.38 -0.04 6.85 6.47 2gfoA1 ASP 1017 H -0.08 0.51 0.21 -0.55 8.40 8.49 2gfoA1 ASP 1017 HA -0.09 0.17 0.46 -0.75 4.63 4.42 2gfoA1 ASP 1017 HB2 -0.04 0.06 0.08 -0.04 2.71 2.77 2gfoA1 ASP 1017 HB3 0.01 0.06 0.09 -0.04 2.70 2.82 2gfoA1 GLY 1018 H -0.80 -0.26 0.08 -0.55 8.43 6.90 2gfoA1 GLY 1018 HA2 -0.55 0.09 0.25 -0.51 4.01 3.29 2gfoA1 GLY 1018 HA3 -0.28 0.15 0.45 -0.51 4.01 3.82 2gfoA1 ARG 1019 H -0.44 -0.28 0.22 -0.55 8.46 7.40 2gfoA1 ARG 1019 HA -0.33 0.26 0.81 -0.75 4.34 4.32 2gfoA1 ARG 1019 HB2 -0.51 -0.03 0.03 -0.04 1.90 1.35 2gfoA1 ARG 1019 HB3 -1.02 0.03 0.04 -0.04 1.80 0.81 2gfoA1 ARG 1019 HG2 -0.23 -0.04 -0.54 -0.04 1.67 0.82 2gfoA1 ARG 1019 HG3 -0.20 0.01 -0.08 -0.04 1.67 1.36 2gfoA1 ARG 1019 HD2 -0.25 -0.02 0.01 -0.04 3.22 2.92 2gfoA1 ARG 1019 HD3 -0.28 0.03 0.13 -0.04 3.22 3.05 2gfoA1 TRP 1020 H -0.08 -0.12 0.25 -0.55 7.97 7.47 2gfoA1 TRP 1020 HA 0.14 0.21 0.93 -0.75 4.62 5.14 2gfoA1 TRP 1020 HB2 0.02 -0.05 0.06 -0.04 3.23 3.22 2gfoA1 TRP 1020 HB3 0.05 0.15 0.03 -0.04 3.23 3.43 2gfoA1 TRP 1020 HD1 -0.00 -0.02 -0.04 -0.04 7.22 7.12 2gfoA1 TRP 1020 HE1 0.01 0.02 -0.04 -0.04 10.20 10.15 2gfoA1 TRP 1020 HE3 0.06 -0.05 0.12 -0.04 7.59 7.68 2gfoA1 TRP 1020 HZ2 0.02 -0.00 -0.01 -0.04 7.44 7.41 2gfoA1 TRP 1020 HZ3 0.03 -0.01 0.04 -0.04 7.13 7.16 2gfoA1 TRP 1020 HH2 0.02 0.00 0.01 -0.04 7.19 7.18 2gfoA1 LYS 1021 H 0.39 0.15 0.19 -0.55 8.42 8.60 2gfoA1 LYS 1021 HA 0.30 0.16 0.86 -0.75 4.32 4.89 2gfoA1 LYS 1021 HB2 0.17 -0.06 0.14 -0.04 1.87 2.09 2gfoA1 LYS 1021 HB3 0.14 0.03 0.06 -0.04 1.79 1.97 2gfoA1 LYS 1021 HG2 0.10 0.04 0.02 -0.04 1.46 1.58 2gfoA1 LYS 1021 HG3 0.15 -0.01 0.08 -0.04 1.46 1.64 2gfoA1 LYS 1021 HD2 0.03 -0.09 0.01 -0.04 1.69 1.60 2gfoA1 LYS 1021 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.59 2gfoA1 LYS 1021 HE2 -0.10 0.02 -0.03 -0.04 2.99 2.84 2gfoA1 LYS 1021 HE3 -0.01 0.02 0.00 -0.04 2.99 2.96 2gfoA1 GLN 1022 H 0.19 0.86 0.49 -0.55 8.47 9.47 2gfoA1 GLN 1022 HA 0.12 0.13 0.89 -0.75 4.36 4.74 2gfoA1 GLN 1022 HB2 0.10 -0.01 0.01 -0.04 2.15 2.21 2gfoA1 GLN 1022 HB3 0.07 0.03 -0.00 -0.04 2.02 2.08 2gfoA1 GLN 1022 HG2 0.15 0.04 -0.25 -0.04 2.40 2.30 2gfoA1 GLN 1022 HG3 0.08 -0.01 -0.07 -0.04 2.39 2.35 2gfoA1 GLN 1022 HE21 0.14 0.01 -0.04 -0.04 6.97 7.04 2gfoA1 GLN 1022 HE22 0.18 -0.09 -0.03 -0.04 7.69 7.72 2gfoA1 LYS 1023 H 0.07 0.21 0.16 -0.55 8.42 8.31 2gfoA1 LYS 1023 HA -0.02 0.37 1.01 -0.75 4.32 4.93 2gfoA1 LYS 1023 HB2 0.25 -0.14 -0.10 -0.04 1.87 1.84 2gfoA1 LYS 1023 HB3 0.07 -0.04 0.03 -0.04 1.79 1.81 2gfoA1 LYS 1023 HG2 -0.21 0.20 -0.36 -0.04 1.46 1.05 2gfoA1 LYS 1023 HG3 -0.74 -0.08 -0.10 -0.04 1.46 0.50 2gfoA1 LYS 1023 HD2 0.24 0.05 -0.06 -0.04 1.69 1.88 2gfoA1 LYS 1023 HD3 0.02 -0.07 -0.14 -0.04 1.68 1.45 2gfoA1 LYS 1023 HE2 -0.19 0.16 -0.07 -0.04 2.99 2.85 2gfoA1 LYS 1023 HE3 -0.40 -0.10 -0.09 -0.04 2.99 2.36 2gfoA1 LEU 1024 H -0.12 0.55 0.27 -0.55 8.37 8.53 2gfoA1 LEU 1024 HA -0.04 0.04 0.74 -0.75 4.35 4.34 2gfoA1 LEU 1024 HB2 -0.09 0.04 0.25 -0.04 1.64 1.80 2gfoA1 LEU 1024 HB3 -0.05 -0.07 0.08 -0.04 1.64 1.55 2gfoA1 LEU 1024 HG -0.02 0.03 0.03 -0.04 1.64 1.63 2gfoA1 LEU 1024 HD13 -0.03 0.05 0.05 -0.04 0.93 0.95 2gfoA1 LEU 1024 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 2gfoA1 GLN 1025 H -0.03 0.18 0.19 -0.55 8.47 8.26 2gfoA1 GLN 1025 HA -0.06 0.27 0.68 -0.75 4.36 4.49 2gfoA1 GLN 1025 HB2 -0.02 -0.02 0.12 -0.04 2.15 2.19 2gfoA1 GLN 1025 HB3 -0.02 -0.01 0.15 -0.04 2.02 2.09 2gfoA1 GLN 1025 HG2 -0.04 0.07 -0.20 -0.04 2.40 2.19 2gfoA1 GLN 1025 HG3 -0.02 0.08 -0.07 -0.04 2.39 2.34 2gfoA1 GLN 1025 HE21 0.01 -0.07 0.01 -0.04 6.97 6.89 2gfoA1 GLN 1025 HE22 -0.01 0.08 -0.00 -0.04 7.69 7.71 2gfoA1 THR 1026 H -0.04 -0.03 -0.43 -0.55 8.28 7.23 2gfoA1 THR 1026 HA -0.01 0.06 0.01 -0.75 4.39 3.70 2gfoA1 THR 1026 HB -0.02 0.03 -0.19 -0.04 4.32 4.09 2gfoA1 THR 1026 HG23 -0.01 -0.09 -0.63 -0.04 1.22 0.45 2gfoA1 SER 1027 H -0.00 0.60 0.13 -0.55 8.46 8.64 2gfoA1 SER 1027 HA 0.01 0.09 0.69 -0.75 4.49 4.52 2gfoA1 SER 1027 HB2 -0.00 0.10 0.23 -0.04 3.95 4.24 2gfoA1 SER 1027 HB3 -0.01 -0.10 0.34 -0.04 3.93 4.12 2gfoA1 VAL 1028 H 0.06 0.37 -0.00 -0.55 8.24 8.12 2gfoA1 VAL 1028 HA 0.04 0.17 0.71 -0.75 4.13 4.29 2gfoA1 VAL 1028 HB 0.13 0.09 0.02 -0.04 2.12 2.32 2gfoA1 VAL 1028 HG13 0.09 -0.02 -0.45 -0.04 0.97 0.55 2gfoA1 VAL 1028 HG23 0.01 0.02 -0.27 -0.04 0.95 0.67 2gfoA1 ASP 1029 H 0.02 0.71 0.36 -0.55 8.40 8.94 2gfoA1 ASP 1029 HA -0.14 0.11 0.57 -0.75 4.63 4.42 2gfoA1 ASP 1029 HB2 -0.03 0.08 0.09 -0.04 2.71 2.81 2gfoA1 ASP 1029 HB3 -0.00 -0.20 0.26 -0.04 2.70 2.72 2gfoA1 PHE 1030 H -0.58 0.29 0.21 -0.55 8.34 7.70 2gfoA1 PHE 1030 HA 0.05 0.08 0.91 -0.75 4.62 4.91 2gfoA1 PHE 1030 HB2 0.18 0.09 0.01 -0.04 3.15 3.39 2gfoA1 PHE 1030 HB3 0.06 -0.03 -0.12 -0.04 3.06 2.93 2gfoA1 PHE 1030 HD2 0.04 0.15 -0.20 -0.04 7.28 7.23 2gfoA1 PHE 1030 HE2 -0.04 0.05 -0.03 -0.04 7.38 7.32 2gfoA1 PHE 1030 HZ -0.02 0.09 0.05 -0.04 7.32 7.39 2gfoA1 PRO 1031 HA 0.07 0.11 0.77 -0.51 4.44 4.88 2gfoA1 PRO 1031 HB2 0.17 0.14 -0.03 -0.04 2.28 2.51 2gfoA1 PRO 1031 HB3 0.09 0.03 0.07 -0.04 2.02 2.17 2gfoA1 PRO 1031 HG2 0.18 0.03 -0.03 -0.04 2.03 2.16 2gfoA1 PRO 1031 HG3 0.10 0.03 0.02 -0.04 2.03 2.14 2gfoA1 PRO 1031 HD2 0.26 0.10 0.17 -0.04 3.68 4.17 2gfoA1 PRO 1031 HD3 0.13 0.07 0.14 -0.04 3.65 3.95 2gfoA1 LEU 1032 H 0.11 0.13 0.20 -0.55 8.37 8.26 2gfoA1 LEU 1032 HA 0.29 0.14 0.69 -0.75 4.35 4.72 2gfoA1 LEU 1032 HB2 0.10 -0.04 0.15 -0.04 1.64 1.81 2gfoA1 LEU 1032 HB3 0.25 0.04 0.01 -0.04 1.64 1.89 2gfoA1 LEU 1032 HG 0.03 0.04 0.02 -0.04 1.64 1.69 2gfoA1 LEU 1032 HD13 -0.07 0.00 -0.12 -0.04 0.93 0.70 2gfoA1 LEU 1032 HD23 -0.15 0.01 0.02 -0.04 0.89 0.73 2gfoA1 GLU 1033 H 0.19 0.08 0.03 -0.55 8.60 8.36 2gfoA1 GLU 1033 HA 0.24 0.18 1.04 -0.75 4.29 4.99 2gfoA1 GLU 1033 HB2 0.13 -0.04 0.03 -0.04 2.09 2.16 2gfoA1 GLU 1033 HB3 0.13 0.04 0.02 -0.04 1.99 2.15 2gfoA1 GLU 1033 HG2 0.21 0.15 -0.08 -0.04 2.34 2.58 2gfoA1 GLU 1033 HG3 0.19 -0.12 -0.31 -0.04 2.34 2.07 2gfoA1 ASN 1034 H 0.17 0.20 0.07 -0.55 8.53 8.43 2gfoA1 ASN 1034 HA 0.10 0.03 0.23 -0.75 4.76 4.37 2gfoA1 ASN 1034 HB2 0.08 0.09 -0.20 -0.04 2.88 2.81 2gfoA1 ASN 1034 HB3 0.06 -0.01 0.14 -0.04 2.79 2.93 2gfoA1 ASN 1034 HD21 0.06 0.03 -0.03 -0.04 7.03 7.04 2gfoA1 ASN 1034 HD22 0.06 0.02 -0.02 -0.04 7.74 7.76 2gfoA1 LEU 1035 H 0.16 0.60 -0.03 -0.55 8.37 8.55 2gfoA1 LEU 1035 HA 0.06 0.04 0.53 -0.75 4.35 4.22 2gfoA1 LEU 1035 HB2 -0.06 0.05 -0.05 -0.04 1.64 1.54 2gfoA1 LEU 1035 HB3 -0.10 -0.02 0.05 -0.04 1.64 1.53 2gfoA1 LEU 1035 HG -0.09 -0.04 -0.39 -0.04 1.64 1.08 2gfoA1 LEU 1035 HD13 -0.04 -0.01 -0.05 -0.04 0.93 0.78 2gfoA1 LEU 1035 HD23 -0.88 0.01 -0.15 -0.04 0.89 -0.18 2gfoA1 ASP 1036 H 0.07 0.20 0.21 -0.55 8.40 8.32 2gfoA1 ASP 1036 HA 0.10 0.28 0.97 -0.75 4.63 5.22 2gfoA1 ASP 1036 HB2 0.04 0.10 -0.01 -0.04 2.71 2.80 2gfoA1 ASP 1036 HB3 0.04 -0.01 0.22 -0.04 2.70 2.91 2gfoA1 LEU 1037 H 0.15 0.31 0.09 -0.55 8.37 8.37 2gfoA1 LEU 1037 HA 0.24 0.20 0.82 -0.75 4.35 4.86 2gfoA1 LEU 1037 HB2 0.14 0.08 -0.03 -0.04 1.64 1.78 2gfoA1 LEU 1037 HB3 0.17 0.01 0.08 -0.04 1.64 1.86 2gfoA1 LEU 1037 HG -0.02 -0.02 -0.29 -0.04 1.64 1.27 2gfoA1 LEU 1037 HD13 -0.21 0.02 -0.13 -0.04 0.93 0.58 2gfoA1 LEU 1037 HD23 -0.01 0.02 -0.15 -0.04 0.89 0.70 2gfoA1 SER 1038 H 0.03 0.13 -0.17 -0.55 8.46 7.91 2gfoA1 SER 1038 HA 0.01 0.11 0.21 -0.75 4.49 4.07 2gfoA1 SER 1038 HB2 -0.03 0.09 0.06 -0.04 3.95 4.02 2gfoA1 SER 1038 HB3 -0.01 -0.02 0.11 -0.04 3.93 3.97 2gfoA1 GLN 1039 H -0.17 0.04 -0.34 -0.55 8.47 7.46 2gfoA1 GLN 1039 HA -0.17 0.14 0.41 -0.75 4.36 3.99 2gfoA1 GLN 1039 HB2 -0.35 0.03 0.06 -0.04 2.15 1.86 2gfoA1 GLN 1039 HB3 -0.21 -0.03 0.05 -0.04 2.02 1.78 2gfoA1 GLN 1039 HG2 -0.42 -0.06 -0.04 -0.04 2.40 1.85 2gfoA1 GLN 1039 HG3 -1.64 0.06 -0.16 -0.04 2.39 0.61 2gfoA1 GLN 1039 HE21 -0.02 -0.04 0.01 -0.04 6.97 6.88 2gfoA1 GLN 1039 HE22 -0.04 0.07 0.03 -0.04 7.69 7.71 2gfoA1 TYR 1040 H -0.13 0.40 -0.31 -0.55 8.29 7.69 2gfoA1 TYR 1040 HA 0.02 0.15 0.68 -0.75 4.56 4.65 2gfoA1 TYR 1040 HB2 0.01 0.06 -0.01 -0.04 3.06 3.08 2gfoA1 TYR 1040 HB3 0.04 -0.00 0.10 -0.04 2.98 3.07 2gfoA1 TYR 1040 HD2 0.01 0.08 -0.03 -0.04 7.15 7.17 2gfoA1 TYR 1040 HE2 0.00 0.00 -0.05 -0.04 6.85 6.76 2gfoA1 VAL 1041 H 0.00 0.32 -0.25 -0.55 8.24 7.77 2gfoA1 VAL 1041 HA 0.05 0.18 0.62 -0.75 4.13 4.23 2gfoA1 VAL 1041 HB -0.04 0.09 0.10 -0.04 2.12 2.24 2gfoA1 VAL 1041 HG13 -0.12 -0.01 -0.23 -0.04 0.97 0.56 2gfoA1 VAL 1041 HG23 0.07 0.01 -0.16 -0.04 0.95 0.82 2gfoA1 ILE 1042 H -0.06 0.54 0.33 -0.55 8.25 8.50 2gfoA1 ILE 1042 HA -0.11 0.21 0.85 -0.75 4.18 4.37 2gfoA1 ILE 1042 HB -0.01 -0.09 0.09 -0.04 1.89 1.85 2gfoA1 ILE 1042 HG12 0.15 0.13 -0.11 -0.04 1.49 1.62 2gfoA1 ILE 1042 HG13 0.09 -0.01 -0.19 -0.04 1.21 1.05 2gfoA1 ILE 1042 HG23 0.04 0.02 -0.16 -0.04 0.93 0.79 2gfoA1 ILE 1042 HD13 0.27 -0.03 -0.09 -0.04 0.88 0.99 2gfoA1 GLY 1043 H -0.56 0.16 0.10 -0.55 8.43 7.58 2gfoA1 GLY 1043 HA2 -2.45 -0.02 0.61 -0.51 4.01 1.64 2gfoA1 GLY 1043 HA3 -1.97 0.19 0.44 -0.51 4.01 2.16 2gfoA1 PRO 1044 HA -0.00 0.07 0.36 -0.51 4.44 4.35 2gfoA1 PRO 1044 HB2 -0.02 -0.04 -0.02 -0.04 2.28 2.16 2gfoA1 PRO 1044 HB3 0.04 0.01 0.08 -0.04 2.02 2.10 2gfoA1 PRO 1044 HG2 0.09 0.05 0.06 -0.04 2.03 2.18 2gfoA1 PRO 1044 HG3 0.36 -0.00 0.07 -0.04 2.03 2.41 2gfoA1 PRO 1044 HD2 -0.43 0.16 0.16 -0.04 3.68 3.52 2gfoA1 PRO 1044 HD3 -0.38 0.07 0.19 -0.04 3.65 3.49 2gfoA1 LYS 1045 H -0.05 0.12 0.03 -0.55 8.42 7.97 2gfoA1 LYS 1045 HA -0.07 0.25 0.86 -0.75 4.32 4.60 2gfoA1 LYS 1045 HB2 -0.05 -0.03 0.16 -0.04 1.87 1.91 2gfoA1 LYS 1045 HB3 -0.05 -0.05 0.12 -0.04 1.79 1.77 2gfoA1 LYS 1045 HG2 -0.08 0.12 -0.23 -0.04 1.46 1.23 2gfoA1 LYS 1045 HG3 -0.05 -0.03 -0.03 -0.04 1.46 1.31 2gfoA1 LYS 1045 HD2 -0.05 -0.15 -0.01 -0.04 1.69 1.44 2gfoA1 LYS 1045 HD3 -0.08 0.03 -0.11 -0.04 1.68 1.48 2gfoA1 LYS 1045 HE2 -0.06 0.05 0.11 -0.04 2.99 3.04 2gfoA1 LYS 1045 HE3 -0.11 0.16 -0.16 -0.04 2.99 2.84 2gfoA1 ASN 1046 H -0.05 0.23 -0.29 -0.55 8.53 7.87 2gfoA1 ASN 1046 HA -0.03 0.18 0.62 -0.75 4.76 4.76 2gfoA1 ASN 1046 HB2 -0.03 0.04 -0.04 -0.04 2.88 2.81 2gfoA1 ASN 1046 HB3 -0.03 0.02 0.06 -0.04 2.79 2.80 2gfoA1 ASN 1046 HD21 -0.04 -0.01 -0.07 -0.04 7.03 6.87 2gfoA1 ASN 1046 HD22 -0.03 0.08 -0.08 -0.04 7.74 7.66 2gfoA1 ASN 1047 H -0.05 0.13 -0.22 -0.55 8.53 7.84 2gfoA1 ASN 1047 HA -0.04 0.14 0.51 -0.75 4.76 4.62 2gfoA1 ASN 1047 HB2 -0.04 0.03 -0.08 -0.04 2.88 2.75 2gfoA1 ASN 1047 HB3 -0.05 -0.01 0.08 -0.04 2.79 2.77 2gfoA1 ASN 1047 HD21 -0.05 0.00 -0.06 -0.04 7.03 6.88 2gfoA1 ASN 1047 HD22 -0.05 -0.01 -0.05 -0.04 7.74 7.59 2gfoA1 LEU 1048 H -0.04 0.14 -0.07 -0.55 8.37 7.86 2gfoA1 LEU 1048 HA -0.03 0.04 0.48 -0.75 4.35 4.08 2gfoA1 LEU 1048 HB2 -0.03 0.00 0.04 -0.04 1.64 1.61 2gfoA1 LEU 1048 HB3 -0.03 -0.01 0.01 -0.04 1.64 1.57 2gfoA1 LEU 1048 HG -0.03 0.03 -0.05 -0.04 1.64 1.55 2gfoA1 LEU 1048 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.85 2gfoA1 LEU 1048 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 2gfoA1 LYS 1049 H -0.04 0.10 0.19 -0.55 8.42 8.12 2gfoA1 LYS 1049 HA -0.16 0.20 0.86 -0.75 4.32 4.47 2gfoA1 LYS 1049 HB2 -0.14 -0.10 0.03 -0.04 1.87 1.63 2gfoA1 LYS 1049 HB3 -0.74 0.05 -0.11 -0.04 1.79 0.95 2gfoA1 LYS 1049 HG2 -0.21 0.02 -0.08 -0.04 1.46 1.15 2gfoA1 LYS 1049 HG3 -0.10 0.09 -0.40 -0.04 1.46 1.00 2gfoA1 LYS 1049 HD2 0.02 -0.10 -0.09 -0.04 1.69 1.47 2gfoA1 LYS 1049 HD3 0.02 0.10 -0.19 -0.04 1.68 1.57 2gfoA1 LYS 1049 HE2 0.01 0.12 -0.43 -0.04 2.99 2.65 2gfoA1 LYS 1049 HE3 -0.05 -0.05 -0.17 -0.04 2.99 2.67 2gfoA1 LYS 1050 H -0.17 0.29 0.20 -0.55 8.42 8.18 2gfoA1 LYS 1050 HA -0.00 0.32 0.70 -0.75 4.32 4.58 2gfoA1 LYS 1050 HB2 -0.02 0.01 0.10 -0.04 1.87 1.91 2gfoA1 LYS 1050 HB3 0.03 -0.07 -0.04 -0.04 1.79 1.67 2gfoA1 LYS 1050 HG2 0.01 0.05 -0.09 -0.04 1.46 1.39 2gfoA1 LYS 1050 HG3 -0.02 -0.04 -0.30 -0.04 1.46 1.06 2gfoA1 LYS 1050 HD2 0.01 0.00 -0.06 -0.04 1.69 1.60 2gfoA1 LYS 1050 HD3 0.03 -0.02 -0.04 -0.04 1.68 1.60 2gfoA1 LYS 1050 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.87 2gfoA1 LYS 1050 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.91 2gfoA1 TYR 1051 H 0.18 0.46 0.17 -0.55 8.29 8.55 2gfoA1 TYR 1051 HA 0.14 0.36 0.70 -0.75 4.56 5.01 2gfoA1 TYR 1051 HB2 -0.14 -0.08 -0.02 -0.04 3.06 2.78 2gfoA1 TYR 1051 HB3 0.17 -0.02 -0.19 -0.04 2.98 2.90 2gfoA1 TYR 1051 HD2 0.06 0.01 -0.33 -0.04 7.15 6.84 2gfoA1 TYR 1051 HE2 0.03 0.02 -0.28 -0.04 6.85 6.59 2gfoA1 ASN 1052 H 0.36 0.78 0.42 -0.55 8.53 9.54 2gfoA1 ASN 1052 HA 0.38 0.08 1.01 -0.75 4.76 5.48 2gfoA1 ASN 1052 HB2 0.24 0.07 0.14 -0.04 2.88 3.29 2gfoA1 ASN 1052 HB3 0.26 0.13 0.14 -0.04 2.79 3.27 2gfoA1 ASN 1052 HD21 0.10 -0.03 -0.03 -0.04 7.03 7.03 2gfoA1 ASN 1052 HD22 0.13 0.10 0.01 -0.04 7.74 7.94 2gfoA1 LEU 1053 H 0.37 0.68 0.29 -0.55 8.37 9.16 2gfoA1 LEU 1053 HA -0.19 0.07 0.53 -0.75 4.35 4.01 2gfoA1 LEU 1053 HB2 -0.03 0.06 0.16 -0.04 1.64 1.78 2gfoA1 LEU 1053 HB3 0.38 -0.03 0.23 -0.04 1.64 2.19 2gfoA1 LEU 1053 HG 0.25 -0.02 -0.12 -0.04 1.64 1.71 2gfoA1 LEU 1053 HD13 -0.71 0.03 -0.03 -0.04 0.93 0.18 2gfoA1 LEU 1053 HD23 0.18 -0.01 -0.13 -0.04 0.89 0.89 2gfoA1 PHE 1054 H -0.20 0.66 0.55 -0.55 8.34 8.80 2gfoA1 PHE 1054 HA -0.10 0.19 1.10 -0.75 4.62 5.06 2gfoA1 PHE 1054 HB2 -0.02 0.07 0.22 -0.04 3.15 3.38 2gfoA1 PHE 1054 HB3 0.06 -0.01 0.07 -0.04 3.06 3.14 2gfoA1 PHE 1054 HD2 0.10 -0.00 -0.16 -0.04 7.28 7.18 2gfoA1 PHE 1054 HE2 0.16 0.12 -0.30 -0.04 7.38 7.33 2gfoA1 PHE 1054 HZ 0.41 -0.04 -0.13 -0.04 7.32 7.52 2gfoA1 SER 1055 H -0.23 0.31 0.39 -0.55 8.46 8.38 2gfoA1 SER 1055 HA 0.29 0.28 0.83 -0.75 4.49 5.13 2gfoA1 SER 1055 HB2 -0.52 -0.07 0.03 -0.04 3.95 3.35 2gfoA1 SER 1055 HB3 -0.31 -0.05 0.06 -0.04 3.93 3.59 2gfoA1 VAL 1056 H 0.22 0.70 0.41 -0.55 8.24 9.01 2gfoA1 VAL 1056 HA 0.14 0.24 1.01 -0.75 4.13 4.76 2gfoA1 VAL 1056 HB 0.07 -0.09 0.12 -0.04 2.12 2.18 2gfoA1 VAL 1056 HG13 -0.05 0.02 -0.11 -0.04 0.97 0.79 2gfoA1 VAL 1056 HG23 0.11 0.02 -0.14 -0.04 0.95 0.90 2gfoA1 SER 1057 H 0.24 0.60 0.35 -0.55 8.46 9.11 2gfoA1 SER 1057 HA 0.10 0.24 1.03 -0.75 4.49 5.11 2gfoA1 SER 1057 HB2 0.20 0.05 0.07 -0.04 3.95 4.23 2gfoA1 SER 1057 HB3 0.26 -0.10 0.26 -0.04 3.93 4.30 2gfoA1 ASN 1058 H 0.05 0.64 0.32 -0.55 8.53 9.00 2gfoA1 ASN 1058 HA -0.02 0.27 0.90 -0.75 4.76 5.16 2gfoA1 ASN 1058 HB2 -0.01 -0.12 -0.05 -0.04 2.88 2.66 2gfoA1 ASN 1058 HB3 -0.29 0.02 -0.15 -0.04 2.79 2.33 2gfoA1 ASN 1058 HD21 -1.81 0.04 -0.18 -0.04 7.03 5.03 2gfoA1 ASN 1058 HD22 -0.55 -0.07 -0.32 -0.04 7.74 6.76 2gfoA1 HIS 1059 H -0.17 0.79 0.33 -0.55 8.41 8.80 2gfoA1 HIS 1059 HA -0.25 0.22 1.04 -0.75 4.63 4.89 2gfoA1 HIS 1059 HB2 -0.31 -0.08 -0.11 -0.04 3.26 2.73 2gfoA1 HIS 1059 HB3 -0.30 0.06 0.05 -0.04 3.20 2.97 2gfoA1 HIS 1059 HD2 -2.00 -0.06 -0.19 -0.04 6.97 4.67 2gfoA1 HIS 1059 HE1 0.05 0.02 -0.81 -0.04 7.75 6.97 2gfoA1 TYR 1060 H -0.62 0.59 0.33 -0.55 8.29 8.04 2gfoA1 TYR 1060 HA -0.15 0.16 0.89 -0.75 4.56 4.70 2gfoA1 TYR 1060 HB2 -0.11 -0.02 0.08 -0.04 3.06 2.97 2gfoA1 TYR 1060 HB3 -0.08 -0.02 0.04 -0.04 2.98 2.88 2gfoA1 TYR 1060 HD2 -0.06 0.10 -0.08 -0.04 7.15 7.06 2gfoA1 TYR 1060 HE2 -0.01 -0.03 -0.15 -0.04 6.85 6.62 2gfoA1 GLY 1061 H 0.01 0.13 0.13 -0.55 8.43 8.16 2gfoA1 GLY 1061 HA2 0.04 0.02 0.31 -0.51 4.01 3.87 2gfoA1 GLY 1061 HA3 0.01 0.12 0.59 -0.51 4.01 4.22 2gfoA1 GLY 1062 H 0.08 0.11 0.05 -0.55 8.43 8.11 2gfoA1 GLY 1062 HA2 0.20 0.19 0.58 -0.51 4.01 4.47 2gfoA1 GLY 1062 HA3 0.10 0.00 0.27 -0.51 4.01 3.87 2gfoA1 LEU 1063 H 0.03 0.16 0.04 -0.55 8.37 8.05 2gfoA1 LEU 1063 HA -0.32 0.12 0.25 -0.75 4.35 3.65 2gfoA1 LEU 1063 HB2 -0.96 0.02 0.04 -0.04 1.64 0.70 2gfoA1 LEU 1063 HB3 -0.23 -0.03 0.01 -0.04 1.64 1.35 2gfoA1 LEU 1063 HG -0.25 0.07 -0.30 -0.04 1.64 1.12 2gfoA1 LEU 1063 HD13 -0.63 -0.01 -0.20 -0.04 0.93 0.04 2gfoA1 LEU 1063 HD23 -0.36 -0.01 -0.08 -0.04 0.89 0.40 2gfoA1 ASP 1064 H 0.00 0.01 -0.21 -0.55 8.40 7.66 2gfoA1 ASP 1064 HA -0.01 0.17 0.41 -0.75 4.63 4.45 2gfoA1 ASP 1064 HB2 0.04 -0.06 0.06 -0.04 2.71 2.70 2gfoA1 ASP 1064 HB3 0.03 0.06 0.02 -0.04 2.70 2.78 2gfoA1 GLY 1065 H 0.05 0.07 -0.36 -0.55 8.43 7.65 2gfoA1 GLY 1065 HA2 0.06 0.21 0.82 -0.51 4.01 4.59 2gfoA1 GLY 1065 HA3 0.04 -0.04 0.30 -0.51 4.01 3.80 2gfoA1 GLY 1066 H 0.10 0.17 -0.08 -0.55 8.43 8.07 2gfoA1 GLY 1066 HA2 0.01 0.03 0.72 -0.51 4.01 4.26 2gfoA1 GLY 1066 HA3 -0.04 0.16 0.38 -0.51 4.01 4.00 2gfoA1 HIS 1067 H -0.33 0.54 0.32 -0.55 8.41 8.40 2gfoA1 HIS 1067 HA 0.08 0.03 0.72 -0.75 4.63 4.71 2gfoA1 HIS 1067 HB2 0.01 0.09 -0.22 -0.04 3.26 3.10 2gfoA1 HIS 1067 HB3 -0.02 -0.04 -0.01 -0.04 3.20 3.09 2gfoA1 HIS 1067 HD2 -0.05 -0.04 -0.18 -0.04 6.97 6.66 2gfoA1 HIS 1067 HE1 0.07 -0.09 0.03 -0.04 7.75 7.73 2gfoA1 TYR 1068 H -0.06 0.07 0.15 -0.55 8.29 7.91 2gfoA1 TYR 1068 HA 0.04 0.34 1.20 -0.75 4.56 5.38 2gfoA1 TYR 1068 HB2 0.01 -0.06 -0.20 -0.04 3.06 2.77 2gfoA1 TYR 1068 HB3 0.07 0.14 0.07 -0.04 2.98 3.21 2gfoA1 TYR 1068 HD2 0.21 0.01 -0.11 -0.04 7.15 7.23 2gfoA1 TYR 1068 HE2 0.17 0.05 0.02 -0.04 6.85 7.05 2gfoA1 THR 1069 H 0.16 0.49 0.34 -0.55 8.28 8.72 2gfoA1 THR 1069 HA 0.06 0.19 0.88 -0.75 4.39 4.77 2gfoA1 THR 1069 HB 0.15 0.07 0.07 -0.04 4.32 4.58 2gfoA1 THR 1069 HG23 0.10 -0.02 -0.24 -0.04 1.22 1.01 2gfoA1 ALA 1070 H 0.20 0.53 0.37 -0.55 8.40 8.96 2gfoA1 ALA 1070 HA 0.04 0.23 1.06 -0.75 4.34 4.91 2gfoA1 ALA 1070 HB3 0.06 0.01 0.06 -0.04 1.41 1.50 2gfoA1 TYR 1071 H 0.20 0.61 0.39 -0.55 8.29 8.93 2gfoA1 TYR 1071 HA 0.38 0.35 1.08 -0.75 4.56 5.61 2gfoA1 TYR 1071 HB2 0.23 -0.06 0.16 -0.04 3.06 3.34 2gfoA1 TYR 1071 HB3 0.35 0.01 -0.03 -0.04 2.98 3.27 2gfoA1 TYR 1071 HD2 0.10 0.11 -0.07 -0.04 7.15 7.25 2gfoA1 TYR 1071 HE2 0.09 0.08 -0.12 -0.04 6.85 6.86 2gfoA1 CYS 1072 H 0.65 0.62 0.32 -0.55 8.50 9.55 2gfoA1 CYS 1072 HA 0.25 0.21 1.06 -0.75 4.58 5.35 2gfoA1 CYS 1072 HB2 0.22 -0.03 -0.02 -0.04 2.97 3.10 2gfoA1 CYS 1072 HB3 0.03 0.13 0.05 -0.04 2.97 3.15 2gfoA1 LYS 1073 H -0.44 0.77 0.27 -0.55 8.42 8.47 2gfoA1 LYS 1073 HA -0.69 0.07 0.84 -0.75 4.32 3.78 2gfoA1 LYS 1073 HB2 -2.10 -0.03 0.06 -0.04 1.87 -0.24 2gfoA1 LYS 1073 HB3 -0.51 0.02 0.19 -0.04 1.79 1.46 2gfoA1 LYS 1073 HG2 -0.38 0.09 -0.28 -0.04 1.46 0.85 2gfoA1 LYS 1073 HG3 -1.14 -0.12 -0.23 -0.04 1.46 -0.07 2gfoA1 LYS 1073 HD2 -0.28 0.04 -0.02 -0.04 1.69 1.38 2gfoA1 LYS 1073 HD3 -0.17 0.01 -0.07 -0.04 1.68 1.41 2gfoA1 LYS 1073 HE2 -0.06 0.01 -0.13 -0.04 2.99 2.78 2gfoA1 LYS 1073 HE3 -0.13 -0.03 -0.25 -0.04 2.99 2.54 2gfoA1 ASN 1074 H 0.06 0.57 0.30 -0.55 8.53 8.92 2gfoA1 ASN 1074 HA -0.05 0.12 0.51 -0.75 4.76 4.59 2gfoA1 ASN 1074 HB2 0.08 0.10 0.07 -0.04 2.88 3.09 2gfoA1 ASN 1074 HB3 0.21 -0.10 0.14 -0.04 2.79 3.00 2gfoA1 ASN 1074 HD21 -0.32 0.33 -0.05 -0.04 7.03 6.96 2gfoA1 ASN 1074 HD22 -0.22 0.13 -0.05 -0.04 7.74 7.56 2gfoA1 ALA 1075 H 0.00 0.22 0.21 -0.55 8.40 8.29 2gfoA1 ALA 1075 HA 0.01 0.09 0.36 -0.75 4.34 4.05 2gfoA1 ALA 1075 HB3 0.11 0.02 0.11 -0.04 1.41 1.60 2gfoA1 ALA 1076 H 0.00 0.12 -0.07 -0.55 8.40 7.90 2gfoA1 ALA 1076 HA 0.03 0.10 0.34 -0.75 4.34 4.05 2gfoA1 ALA 1076 HB3 0.00 0.02 0.05 -0.04 1.41 1.43 2gfoA1 ARG 1077 H 0.02 0.05 -0.22 -0.55 8.46 7.76 2gfoA1 ARG 1077 HA 0.06 0.12 0.53 -0.75 4.34 4.30 2gfoA1 ARG 1077 HB2 0.30 -0.01 -0.04 -0.04 1.90 2.12 2gfoA1 ARG 1077 HB3 0.22 -0.01 0.01 -0.04 1.80 1.98 2gfoA1 ARG 1077 HG2 -0.03 -0.05 -0.06 -0.04 1.67 1.49 2gfoA1 ARG 1077 HG3 0.03 0.02 -0.07 -0.04 1.67 1.61 2gfoA1 ARG 1077 HD2 0.12 -0.03 -0.02 -0.04 3.22 3.25 2gfoA1 ARG 1077 HD3 0.04 0.02 -0.10 -0.04 3.22 3.15 2gfoA1 GLN 1078 H 0.03 0.27 -0.48 -0.55 8.47 7.75 2gfoA1 GLN 1078 HA -0.01 0.07 0.29 -0.75 4.36 3.95 2gfoA1 GLN 1078 HB2 0.03 0.08 -0.09 -0.04 2.15 2.13 2gfoA1 GLN 1078 HB3 0.03 -0.11 0.22 -0.04 2.02 2.12 2gfoA1 GLN 1078 HG2 0.02 0.20 -0.05 -0.04 2.40 2.53 2gfoA1 GLN 1078 HG3 0.03 -0.10 0.01 -0.04 2.39 2.28 2gfoA1 GLN 1078 HE21 0.01 -0.12 0.06 -0.04 6.97 6.87 2gfoA1 GLN 1078 HE22 0.02 0.39 0.19 -0.04 7.69 8.24 2gfoA1 ARG 1079 H 0.06 0.24 -0.12 -0.55 8.46 8.09 2gfoA1 ARG 1079 HA 0.02 0.06 0.37 -0.75 4.34 4.04 2gfoA1 ARG 1079 HB2 -0.06 -0.13 0.21 -0.04 1.90 1.88 2gfoA1 ARG 1079 HB3 0.02 0.17 0.07 -0.04 1.80 2.02 2gfoA1 ARG 1079 HG2 0.13 -0.01 -0.27 -0.04 1.67 1.47 2gfoA1 ARG 1079 HG3 -0.34 0.01 -0.21 -0.04 1.67 1.09 2gfoA1 ARG 1079 HD2 -0.13 -0.06 -0.00 -0.04 3.22 2.99 2gfoA1 ARG 1079 HD3 -0.00 0.04 -0.03 -0.04 3.22 3.19 2gfoA1 TRP 1080 H 0.13 0.14 0.20 -0.55 7.97 7.90 2gfoA1 TRP 1080 HA 0.10 0.27 0.72 -0.75 4.62 4.96 2gfoA1 TRP 1080 HB2 -0.13 0.01 0.00 -0.04 3.23 3.08 2gfoA1 TRP 1080 HB3 -0.06 0.03 -0.15 -0.04 3.23 3.02 2gfoA1 TRP 1080 HD1 -0.01 -0.07 0.00 -0.04 7.22 7.11 2gfoA1 TRP 1080 HE1 0.07 0.00 -0.04 -0.04 10.20 10.18 2gfoA1 TRP 1080 HE3 0.17 0.02 -0.45 -0.04 7.59 7.29 2gfoA1 TRP 1080 HZ2 0.11 0.07 -0.04 -0.04 7.44 7.55 2gfoA1 TRP 1080 HZ3 0.16 0.08 -0.48 -0.04 7.13 6.84 2gfoA1 TRP 1080 HH2 0.08 -0.07 -0.46 -0.04 7.19 6.70 2gfoA1 PHE 1081 H 0.47 0.67 0.44 -0.55 8.34 9.37 2gfoA1 PHE 1081 HA -0.00 0.12 0.98 -0.75 4.62 4.96 2gfoA1 PHE 1081 HB2 0.03 0.04 0.07 -0.04 3.15 3.26 2gfoA1 PHE 1081 HB3 -0.36 0.04 0.03 -0.04 3.06 2.72 2gfoA1 PHE 1081 HD2 -0.05 0.01 -0.22 -0.04 7.28 6.98 2gfoA1 PHE 1081 HE2 -0.03 -0.04 -0.13 -0.04 7.38 7.14 2gfoA1 PHE 1081 HZ -0.02 -0.00 -0.10 -0.04 7.32 7.16 2gfoA1 LYS 1082 H 0.00 0.76 0.31 -0.55 8.42 8.94 2gfoA1 LYS 1082 HA 0.43 0.24 1.02 -0.75 4.32 5.26 2gfoA1 LYS 1082 HB2 0.02 -0.04 -0.05 -0.04 1.87 1.77 2gfoA1 LYS 1082 HB3 0.02 -0.02 0.08 -0.04 1.79 1.83 2gfoA1 LYS 1082 HG2 0.15 -0.01 -0.43 -0.04 1.46 1.13 2gfoA1 LYS 1082 HG3 0.45 0.00 -0.11 -0.04 1.46 1.76 2gfoA1 LYS 1082 HD2 0.15 -0.01 -0.10 -0.04 1.69 1.69 2gfoA1 LYS 1082 HD3 0.05 -0.00 -0.11 -0.04 1.68 1.58 2gfoA1 LYS 1082 HE2 0.08 -0.01 -0.12 -0.04 2.99 2.89 2gfoA1 LYS 1082 HE3 0.19 -0.01 -0.13 -0.04 2.99 3.00 2gfoA1 PHE 1083 H 0.44 0.81 0.35 -0.55 8.34 9.39 2gfoA1 PHE 1083 HA 0.07 0.28 0.84 -0.75 4.62 5.05 2gfoA1 PHE 1083 HB2 0.07 -0.09 0.17 -0.04 3.15 3.25 2gfoA1 PHE 1083 HB3 0.03 0.04 -0.04 -0.04 3.06 3.05 2gfoA1 PHE 1083 HD2 0.08 0.07 -0.25 -0.04 7.28 7.14 2gfoA1 PHE 1083 HE2 0.02 -0.05 -0.21 -0.04 7.38 7.10 2gfoA1 PHE 1083 HZ -0.14 0.19 0.01 -0.04 7.32 7.34 2gfoA1 ASP 1084 H 0.03 0.82 0.11 -0.55 8.40 8.81 2gfoA1 ASP 1084 HA 0.12 0.10 0.88 -0.75 4.63 4.97 2gfoA1 ASP 1084 HB2 0.08 -0.01 -0.05 -0.04 2.71 2.68 2gfoA1 ASP 1084 HB3 -0.01 0.01 0.18 -0.04 2.70 2.85 2gfoA1 ASP 1085 H 0.09 0.21 0.04 -0.55 8.40 8.19 2gfoA1 ASP 1085 HA 0.08 0.12 0.35 -0.75 4.63 4.42 2gfoA1 ASP 1085 HB2 0.09 0.07 0.10 -0.04 2.71 2.93 2gfoA1 ASP 1085 HB3 0.15 -0.04 0.29 -0.04 2.70 3.06 2gfoA1 HIS 1086 H 0.04 0.04 0.23 -0.55 8.41 8.18 2gfoA1 HIS 1086 HA -0.03 -0.03 0.26 -0.75 4.63 4.07 2gfoA1 HIS 1086 HB2 -0.95 0.04 -0.01 -0.04 3.26 2.30 2gfoA1 HIS 1086 HB3 -0.36 -0.06 -0.14 -0.04 3.20 2.60 2gfoA1 HIS 1086 HD2 -0.37 0.02 -0.14 -0.04 6.97 6.44 2gfoA1 HIS 1086 HE1 -0.08 -0.02 0.04 -0.04 7.75 7.65 2gfoA1 GLU 1087 H -0.35 0.46 -0.26 -0.55 8.60 7.91 2gfoA1 GLU 1087 HA -0.12 0.11 0.59 -0.75 4.29 4.12 2gfoA1 GLU 1087 HB2 -0.32 -0.03 0.02 -0.04 2.09 1.71 2gfoA1 GLU 1087 HB3 -0.30 0.10 0.17 -0.04 1.99 1.92 2gfoA1 GLU 1087 HG2 -0.09 0.01 -0.44 -0.04 2.34 1.79 2gfoA1 GLU 1087 HG3 -0.08 0.03 -0.11 -0.04 2.34 2.14 2gfoA1 VAL 1088 H -0.05 0.23 0.22 -0.55 8.24 8.09 2gfoA1 VAL 1088 HA -0.29 0.40 1.00 -0.75 4.13 4.48 2gfoA1 VAL 1088 HB -0.12 0.01 0.11 -0.04 2.12 2.08 2gfoA1 VAL 1088 HG13 -0.54 -0.02 -0.17 -0.04 0.97 0.20 2gfoA1 VAL 1088 HG23 -0.10 0.02 -0.42 -0.04 0.95 0.42 2gfoA1 SER 1089 H -0.12 0.49 0.32 -0.55 8.46 8.60 2gfoA1 SER 1089 HA 0.02 0.12 0.83 -0.75 4.49 4.71 2gfoA1 SER 1089 HB2 -0.02 0.04 0.07 -0.04 3.95 4.00 2gfoA1 SER 1089 HB3 -0.02 0.02 -0.14 -0.04 3.93 3.75 2gfoA1 ASP 1090 H 0.01 0.11 0.17 -0.55 8.40 8.15 2gfoA1 ASP 1090 HA -0.43 0.16 0.62 -0.75 4.63 4.22 2gfoA1 ASP 1090 HB2 -0.08 -0.06 0.08 -0.04 2.71 2.61 2gfoA1 ASP 1090 HB3 -0.18 0.03 -0.00 -0.04 2.70 2.50 2gfoA1 ILE 1091 H -0.28 0.66 0.32 -0.55 8.25 8.40 2gfoA1 ILE 1091 HA -0.14 0.10 0.47 -0.75 4.18 3.85 2gfoA1 ILE 1091 HB -0.21 0.03 -0.17 -0.04 1.89 1.50 2gfoA1 ILE 1091 HG12 -0.27 0.01 -0.04 -0.04 1.49 1.15 2gfoA1 ILE 1091 HG13 -0.19 -0.01 0.06 -0.04 1.21 1.03 2gfoA1 ILE 1091 HG23 -0.30 0.00 -0.42 -0.04 0.93 0.17 2gfoA1 ILE 1091 HD13 -0.67 0.01 -0.18 -0.04 0.88 -0.01 2gfoA1 SER 1092 H -0.13 0.12 0.07 -0.55 8.46 7.98 2gfoA1 SER 1092 HA -0.07 0.18 0.73 -0.75 4.49 4.57 2gfoA1 SER 1092 HB2 -0.06 0.02 0.13 -0.04 3.95 4.00 2gfoA1 SER 1092 HB3 -0.07 0.08 0.08 -0.04 3.93 3.99 2gfoA1 VAL 1093 H -0.03 0.22 0.20 -0.55 8.24 8.08 2gfoA1 VAL 1093 HA -0.32 0.11 0.44 -0.75 4.13 3.61 2gfoA1 VAL 1093 HB -0.02 -0.04 0.12 -0.04 2.12 2.14 2gfoA1 VAL 1093 HG13 -0.00 0.02 -0.03 -0.04 0.97 0.91 2gfoA1 VAL 1093 HG23 0.16 0.03 0.14 -0.04 0.95 1.23 2gfoA1 SER 1094 H -0.09 0.07 -0.25 -0.55 8.46 7.64 2gfoA1 SER 1094 HA -0.12 0.10 0.36 -0.75 4.49 4.09 2gfoA1 SER 1094 HB2 -0.07 0.06 0.07 -0.04 3.95 3.97 2gfoA1 SER 1094 HB3 -0.06 0.00 0.07 -0.04 3.93 3.90 2gfoA1 SER 1095 H -0.17 0.43 -0.40 -0.55 8.46 7.78 2gfoA1 SER 1095 HA -0.08 0.15 0.59 -0.75 4.49 4.39 2gfoA1 SER 1095 HB2 -0.20 0.13 0.05 -0.04 3.95 3.88 2gfoA1 SER 1095 HB3 -0.16 0.01 -0.04 -0.04 3.93 3.69 2gfoA1 VAL 1096 H -0.30 0.30 -0.27 -0.55 8.24 7.41 2gfoA1 VAL 1096 HA -0.14 0.01 0.21 -0.75 4.13 3.46 2gfoA1 VAL 1096 HB -0.63 0.12 0.11 -0.04 2.12 1.68 2gfoA1 VAL 1096 HG13 -0.72 -0.01 -0.20 -0.04 0.97 -0.00 2gfoA1 VAL 1096 HG23 -1.14 0.00 -0.11 -0.04 0.95 -0.34 2gfoA1 LYS 1097 H -0.20 0.12 -0.17 -0.55 8.42 7.61 2gfoA1 LYS 1097 HA -0.14 0.06 0.62 -0.75 4.32 4.11 2gfoA1 LYS 1097 HB2 -0.43 -0.02 0.09 -0.04 1.87 1.46 2gfoA1 LYS 1097 HB3 -0.25 0.02 0.11 -0.04 1.79 1.63 2gfoA1 LYS 1097 HG2 -0.40 0.03 -0.14 -0.04 1.46 0.90 2gfoA1 LYS 1097 HG3 -1.42 -0.01 0.10 -0.04 1.46 0.10 2gfoA1 LYS 1097 HD2 -0.23 -0.01 -0.02 -0.04 1.69 1.40 2gfoA1 LYS 1097 HD3 -0.32 -0.14 0.04 -0.04 1.68 1.22 2gfoA1 LYS 1097 HE2 -0.43 0.62 0.18 -0.04 2.99 3.32 2gfoA1 LYS 1097 HE3 -0.27 -0.04 0.05 -0.04 2.99 2.69 2gfoA1 SER 1098 H 0.14 0.33 0.29 -0.55 8.46 8.67 2gfoA1 SER 1098 HA 0.01 0.11 0.58 -0.75 4.49 4.45 2gfoA1 SER 1098 HB2 0.09 -0.06 0.12 -0.04 3.95 4.06 2gfoA1 SER 1098 HB3 0.13 0.31 -0.31 -0.04 3.93 4.01 2gfoA1 SER 1099 H 0.02 0.17 0.16 -0.55 8.46 8.26 2gfoA1 SER 1099 HA 0.03 0.11 0.55 -0.75 4.49 4.42 2gfoA1 SER 1099 HB2 -0.01 0.33 -0.03 -0.04 3.95 4.20 2gfoA1 SER 1099 HB3 0.00 -0.10 0.12 -0.04 3.93 3.91 2gfoA1 ALA 1100 H -0.03 -0.03 -0.33 -0.55 8.40 7.47 2gfoA1 ALA 1100 HA -0.25 0.24 0.64 -0.75 4.34 4.22 2gfoA1 ALA 1100 HB3 -0.53 -0.03 -0.00 -0.04 1.41 0.81 2gfoA1 ALA 1101 H 0.04 0.26 -0.24 -0.55 8.40 7.91 2gfoA1 ALA 1101 HA -0.01 -0.00 0.44 -0.75 4.34 4.01 2gfoA1 ALA 1101 HB3 0.07 0.01 0.09 -0.04 1.41 1.54 2gfoA1 TYR 1102 H 0.09 0.53 0.47 -0.55 8.29 8.83 2gfoA1 TYR 1102 HA -0.08 0.19 1.04 -0.75 4.56 4.96 2gfoA1 TYR 1102 HB2 0.02 0.07 0.02 -0.04 3.06 3.14 2gfoA1 TYR 1102 HB3 0.12 0.04 0.12 -0.04 2.98 3.22 2gfoA1 TYR 1102 HD2 0.11 0.08 0.09 -0.04 7.15 7.39 2gfoA1 TYR 1102 HE2 0.18 -0.19 0.12 -0.04 6.85 6.92 2gfoA1 ILE 1103 H 0.06 0.36 0.40 -0.55 8.25 8.52 2gfoA1 ILE 1103 HA -0.27 0.36 1.12 -0.75 4.18 4.64 2gfoA1 ILE 1103 HB 0.01 -0.09 0.12 -0.04 1.89 1.89 2gfoA1 ILE 1103 HG12 -0.43 0.06 -0.04 -0.04 1.49 1.04 2gfoA1 ILE 1103 HG13 -0.56 -0.11 -0.33 -0.04 1.21 0.17 2gfoA1 ILE 1103 HG23 -0.63 0.03 -0.20 -0.04 0.93 0.08 2gfoA1 ILE 1103 HD13 -0.23 -0.02 -0.14 -0.04 0.88 0.45 2gfoA1 LEU 1104 H -0.30 0.72 0.37 -0.55 8.37 8.62 2gfoA1 LEU 1104 HA -0.19 0.17 0.95 -0.75 4.35 4.53 2gfoA1 LEU 1104 HB2 -0.15 -0.04 0.10 -0.04 1.64 1.50 2gfoA1 LEU 1104 HB3 -0.49 0.03 0.04 -0.04 1.64 1.19 2gfoA1 LEU 1104 HG -0.33 0.07 -0.07 -0.04 1.64 1.27 2gfoA1 LEU 1104 HD13 -0.27 -0.00 -0.09 -0.04 0.93 0.52 2gfoA1 LEU 1104 HD23 -0.96 0.01 -0.17 -0.04 0.89 -0.27 2gfoA1 PHE 1105 H -0.12 0.62 0.38 -0.55 8.34 8.67 2gfoA1 PHE 1105 HA -0.18 0.18 0.99 -0.75 4.62 4.85 2gfoA1 PHE 1105 HB2 -0.79 -0.06 0.27 -0.04 3.15 2.52 2gfoA1 PHE 1105 HB3 -1.09 0.05 -0.02 -0.04 3.06 1.96 2gfoA1 PHE 1105 HD2 -0.03 0.08 -0.24 -0.04 7.28 7.06 2gfoA1 PHE 1105 HE2 -0.03 -0.03 -0.13 -0.04 7.38 7.14 2gfoA1 PHE 1105 HZ -0.06 -0.03 -0.09 -0.04 7.32 7.10 2gfoA1 TYR 1106 H 0.15 0.75 0.30 -0.55 8.29 8.94 2gfoA1 TYR 1106 HA 0.18 0.19 0.93 -0.75 4.56 5.11 2gfoA1 TYR 1106 HB2 -0.04 0.15 0.08 -0.04 3.06 3.20 2gfoA1 TYR 1106 HB3 0.24 -0.04 -0.18 -0.04 2.98 2.96 2gfoA1 TYR 1106 HD2 0.05 0.01 -0.46 -0.04 7.15 6.72 2gfoA1 TYR 1106 HE2 0.04 0.03 -0.17 -0.04 6.85 6.71 2gfoA1 THR 1107 H 0.56 0.66 0.42 -0.55 8.28 9.37 2gfoA1 THR 1107 HA 0.44 0.24 1.19 -0.75 4.39 5.51 2gfoA1 THR 1107 HB 0.37 0.01 0.00 -0.04 4.32 4.65 2gfoA1 THR 1107 HG23 0.24 0.05 0.05 -0.04 1.22 1.51 2gfoA1 SER 1108 H 0.12 0.67 0.35 -0.55 8.46 9.04 2gfoA1 SER 1108 HA -0.06 0.29 1.06 -0.75 4.49 5.02 2gfoA1 SER 1108 HB2 -0.31 -0.08 0.22 -0.04 3.95 3.74 2gfoA1 SER 1108 HB3 -0.88 -0.07 -0.04 -0.04 3.93 2.90 2gfoA1 LEU 1109 H 0.08 0.01 -0.11 -0.55 8.37 7.80 2gfoA1 LEU 1109 HA 0.02 0.28 0.68 -0.75 4.35 4.57 2gfoA1 LEU 1109 HB2 0.12 -0.04 0.07 -0.04 1.64 1.75 2gfoA1 LEU 1109 HB3 0.11 0.02 0.05 -0.04 1.64 1.79 2gfoA1 LEU 1109 HG -0.01 -0.01 -0.09 -0.04 1.64 1.49 2gfoA1 LEU 1109 HD13 -0.15 0.00 -0.02 -0.04 0.93 0.71 2gfoA1 LEU 1109 HD23 -0.05 0.05 -0.10 -0.04 0.89 0.75