============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 50 1.000 14.425 78.247 17.508 -99.200 -91.000 HIS 62 0.900 17.218 70.209 20.721 -99.200 -91.000 TYR 63 0.840 8.136 65.280 17.472 -99.200 -91.000 TYR 66 0.840 7.970 62.027 11.634 -99.200 -91.000 TYR 78 0.840 1.279 69.335 31.694 -99.200 -91.000 HIS 86 0.900 17.404 85.116 10.402 -99.200 -91.000 PHE 90 1.000 21.285 91.957 14.359 -99.200 -91.000 PHE 144 1.000 5.870 71.714 40.445 -99.200 -91.000 HIS 153 0.900 19.901 79.923 23.522 -99.200 -91.000 TYR 158 0.840 22.859 85.470 9.733 -99.200 -91.000 HIS 161 0.900 24.497 77.564 23.637 -99.200 -91.000 TYR 170 0.840 25.103 79.253 43.493 -99.200 -91.000 HIS 173 0.900 31.280 75.568 37.760 -99.200 -91.000 TYR 176 0.840 29.428 86.664 30.129 -99.200 -91.000 PHE 184 1.000 23.627 86.198 28.027 -99.200 -91.000 PHE 189 1.000 13.635 73.692 28.877 -99.200 -91.000 TYR 206 0.840 20.220 65.916 10.931 -99.200 -91.000 TYR 208 0.840 27.895 74.580 6.781 -99.200 -91.000 PHE 221 1.000 21.011 68.482 -3.891 -99.200 -91.000 TYR 230 0.840 17.768 75.122 5.271 -99.200 -91.000 PHE 235 1.000 19.736 71.520 8.108 -99.200 -91.000 TYR 237 0.840 14.371 63.407 7.700 -99.200 -91.000 TRP 239 1.040 12.029 73.524 7.749 -99.200 -91.000 TRP6 239 1.020 13.506 75.165 8.571 -99.200 -91.000 TYR 263 0.840 25.898 68.529 17.466 -99.200 -91.000 TYR 265 0.840 21.698 71.296 17.812 -99.200 -91.000 PHE 279 1.000 5.587 79.176 30.641 -99.200 -91.000 HIS 281 0.900 9.291 86.355 27.492 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgnB1 MET 1 HA 0.04 -0.01 0.21 -0.75 4.52 4.01 1xgnB1 MET 1 HB2 0.03 -0.00 0.03 -0.04 2.15 2.17 1xgnB1 MET 1 HB3 0.08 0.04 0.06 -0.04 2.03 2.17 1xgnB1 MET 1 HG2 -0.01 -0.03 -0.23 -0.04 2.63 2.32 1xgnB1 MET 1 HG3 0.06 0.04 -0.01 -0.04 2.56 2.61 1xgnB1 MET 1 HE3 0.21 0.03 0.02 -0.04 2.10 2.32 1xgnB1 ASP 2 H -0.23 0.27 0.04 -0.55 8.40 7.93 1xgnB1 ASP 2 HA -0.16 0.14 0.80 -0.75 4.63 4.66 1xgnB1 ASP 2 HB2 -0.77 0.12 0.22 -0.04 2.71 2.24 1xgnB1 ASP 2 HB3 -0.39 -0.27 0.20 -0.04 2.70 2.20 1xgnB1 THR 3 H -0.09 0.47 0.03 -0.55 8.28 8.14 1xgnB1 THR 3 HA -0.06 0.11 0.37 -0.75 4.39 4.05 1xgnB1 THR 3 HB -0.02 0.02 0.07 -0.04 4.32 4.36 1xgnB1 THR 3 HG23 -0.02 0.05 0.06 -0.04 1.22 1.27 1xgnB1 GLU 4 H -0.11 0.09 -0.22 -0.55 8.60 7.82 1xgnB1 GLU 4 HA -0.06 0.07 0.22 -0.75 4.29 3.77 1xgnB1 GLU 4 HB2 -0.10 -0.01 0.03 -0.04 2.09 1.98 1xgnB1 GLU 4 HB3 -0.06 0.06 0.02 -0.04 1.99 1.98 1xgnB1 GLU 4 HG2 -0.04 0.06 0.03 -0.04 2.34 2.35 1xgnB1 GLU 4 HG3 -0.04 0.02 0.03 -0.04 2.34 2.30 1xgnB1 LYS 5 H -0.29 0.21 -0.33 -0.55 8.42 7.45 1xgnB1 LYS 5 HA -0.11 0.05 0.47 -0.75 4.32 3.98 1xgnB1 LYS 5 HB2 -0.71 -0.02 0.24 -0.04 1.87 1.33 1xgnB1 LYS 5 HB3 -0.61 0.04 0.11 -0.04 1.79 1.30 1xgnB1 LYS 5 HG2 0.04 0.07 0.03 -0.04 1.46 1.55 1xgnB1 LYS 5 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.41 1xgnB1 LYS 5 HD2 -0.11 -0.06 -0.02 -0.04 1.69 1.46 1xgnB1 LYS 5 HD3 -0.15 -0.02 0.04 -0.04 1.68 1.50 1xgnB1 LYS 5 HE2 0.06 0.02 -0.03 -0.04 2.99 3.00 1xgnB1 LYS 5 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1xgnB1 LEU 6 H -0.20 0.37 0.01 -0.55 8.37 8.01 1xgnB1 LEU 6 HA 0.09 0.09 0.29 -0.75 4.35 4.07 1xgnB1 LEU 6 HB2 -0.00 0.08 0.14 -0.04 1.64 1.81 1xgnB1 LEU 6 HB3 0.05 0.01 0.02 -0.04 1.64 1.68 1xgnB1 LEU 6 HG 0.30 -0.07 0.05 -0.04 1.64 1.89 1xgnB1 LEU 6 HD13 0.01 0.05 0.02 -0.04 0.93 0.97 1xgnB1 LEU 6 HD23 0.11 0.03 0.03 -0.04 0.89 1.01 1xgnB1 MET 7 H -0.05 0.57 -0.25 -0.55 8.47 8.19 1xgnB1 MET 7 HA -0.01 0.03 0.40 -0.75 4.52 4.19 1xgnB1 MET 7 HB2 -0.04 0.08 0.02 -0.04 2.15 2.18 1xgnB1 MET 7 HB3 -0.03 0.04 -0.07 -0.04 2.03 1.93 1xgnB1 MET 7 HG2 -0.02 -0.03 -0.06 -0.04 2.63 2.48 1xgnB1 MET 7 HG3 -0.01 0.00 0.01 -0.04 2.56 2.52 1xgnB1 MET 7 HE3 -0.02 -0.03 -0.17 -0.04 2.10 1.84 1xgnB1 LYS 8 H -0.03 0.48 -0.13 -0.55 8.42 8.19 1xgnB1 LYS 8 HA -0.01 -0.00 0.52 -0.75 4.32 4.07 1xgnB1 LYS 8 HB2 -0.02 -0.01 0.17 -0.04 1.87 1.96 1xgnB1 LYS 8 HB3 -0.02 0.10 0.20 -0.04 1.79 2.03 1xgnB1 LYS 8 HG2 -0.02 0.01 0.04 -0.04 1.46 1.46 1xgnB1 LYS 8 HG3 -0.01 0.02 -0.07 -0.04 1.46 1.35 1xgnB1 LYS 8 HD2 -0.01 -0.06 0.09 -0.04 1.69 1.66 1xgnB1 LYS 8 HD3 -0.02 -0.04 0.05 -0.04 1.68 1.63 1xgnB1 LYS 8 HE2 -0.01 0.02 0.03 -0.04 2.99 2.99 1xgnB1 LYS 8 HE3 -0.01 -0.06 0.03 -0.04 2.99 2.91 1xgnB1 ALA 9 H 0.01 0.55 -0.15 -0.55 8.40 8.27 1xgnB1 ALA 9 HA 0.01 -0.04 0.13 -0.75 4.34 3.69 1xgnB1 ALA 9 HB3 0.06 0.06 0.02 -0.04 1.41 1.51 1xgnB1 GLY 10 H 0.02 0.68 -0.14 -0.55 8.43 8.43 1xgnB1 GLY 10 HA2 0.03 -0.14 0.26 -0.51 4.01 3.65 1xgnB1 GLY 10 HA3 0.02 0.43 0.39 -0.51 4.01 4.34 1xgnB1 GLU 11 H 0.00 0.65 -0.01 -0.55 8.60 8.70 1xgnB1 GLU 11 HA 0.01 -0.09 0.38 -0.75 4.29 3.83 1xgnB1 GLU 11 HB2 -0.00 0.11 0.20 -0.04 2.09 2.36 1xgnB1 GLU 11 HB3 -0.00 0.10 0.21 -0.04 1.99 2.25 1xgnB1 GLU 11 HG2 -0.00 0.00 -0.08 -0.04 2.34 2.22 1xgnB1 GLU 11 HG3 0.00 -0.08 0.04 -0.04 2.34 2.27 1xgnB1 ILE 12 H 0.00 0.67 -0.17 -0.55 8.25 8.19 1xgnB1 ILE 12 HA 0.00 -0.03 0.33 -0.75 4.18 3.73 1xgnB1 ILE 12 HB -0.00 0.12 0.07 -0.04 1.89 2.03 1xgnB1 ILE 12 HG12 -0.01 -0.00 -0.02 -0.04 1.49 1.42 1xgnB1 ILE 12 HG13 -0.01 0.03 0.07 -0.04 1.21 1.26 1xgnB1 ILE 12 HG23 -0.01 -0.02 -0.17 -0.04 0.93 0.69 1xgnB1 ILE 12 HD13 -0.02 -0.02 -0.25 -0.04 0.88 0.55 1xgnB1 ALA 13 H 0.01 0.69 -0.05 -0.55 8.40 8.50 1xgnB1 ALA 13 HA 0.01 -0.06 0.15 -0.75 4.34 3.68 1xgnB1 ALA 13 HB3 0.03 0.04 0.02 -0.04 1.41 1.46 1xgnB1 LYS 14 H 0.03 0.96 -0.14 -0.55 8.42 8.72 1xgnB1 LYS 14 HA 0.06 -0.06 0.28 -0.75 4.32 3.85 1xgnB1 LYS 14 HB2 0.06 -0.10 0.07 -0.04 1.87 1.86 1xgnB1 LYS 14 HB3 0.05 -0.06 0.11 -0.04 1.79 1.86 1xgnB1 LYS 14 HG2 0.02 0.36 0.25 -0.04 1.46 2.05 1xgnB1 LYS 14 HG3 0.02 -0.00 -0.12 -0.04 1.46 1.33 1xgnB1 LYS 14 HD2 0.02 -0.22 0.00 -0.04 1.69 1.44 1xgnB1 LYS 14 HD3 0.01 0.02 0.02 -0.04 1.68 1.70 1xgnB1 LYS 14 HE2 0.04 0.01 0.01 -0.04 2.99 3.00 1xgnB1 LYS 14 HE3 0.01 -0.11 0.02 -0.04 2.99 2.88 1xgnB1 LYS 15 H 0.02 0.72 -0.07 -0.55 8.42 8.54 1xgnB1 LYS 15 HA 0.02 -0.07 0.39 -0.75 4.32 3.91 1xgnB1 LYS 15 HB2 0.01 0.22 0.33 -0.04 1.87 2.38 1xgnB1 LYS 15 HB3 0.01 -0.09 0.05 -0.04 1.79 1.72 1xgnB1 LYS 15 HG2 0.01 0.12 0.06 -0.04 1.46 1.61 1xgnB1 LYS 15 HG3 0.00 -0.04 -0.02 -0.04 1.46 1.37 1xgnB1 LYS 15 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 1xgnB1 LYS 15 HD3 0.01 -0.04 0.04 -0.04 1.68 1.64 1xgnB1 LYS 15 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1xgnB1 LYS 15 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 1xgnB1 VAL 16 H 0.01 0.54 -0.02 -0.55 8.24 8.23 1xgnB1 VAL 16 HA 0.01 -0.06 0.24 -0.75 4.13 3.57 1xgnB1 VAL 16 HB 0.01 -0.04 0.00 -0.04 2.12 2.05 1xgnB1 VAL 16 HG13 0.01 0.13 -0.11 -0.04 0.97 0.96 1xgnB1 VAL 16 HG23 0.02 -0.01 -0.14 -0.04 0.95 0.78 1xgnB1 ARG 17 H 0.03 0.62 -0.44 -0.55 8.46 8.11 1xgnB1 ARG 17 HA 0.03 -0.05 0.27 -0.75 4.34 3.82 1xgnB1 ARG 17 HB2 0.04 0.01 -0.02 -0.04 1.90 1.89 1xgnB1 ARG 17 HB3 0.05 0.14 0.25 -0.04 1.80 2.19 1xgnB1 ARG 17 HG2 0.03 -0.08 -0.33 -0.04 1.67 1.25 1xgnB1 ARG 17 HG3 0.03 -0.04 -0.15 -0.04 1.67 1.48 1xgnB1 ARG 17 HD2 0.06 0.02 -0.06 -0.04 3.22 3.21 1xgnB1 ARG 17 HD3 0.06 -0.03 -0.11 -0.04 3.22 3.10 1xgnB1 GLU 18 H 0.03 0.89 0.16 -0.55 8.60 9.14 1xgnB1 GLU 18 HA 0.03 -0.06 0.36 -0.75 4.29 3.87 1xgnB1 GLU 18 HB2 0.02 0.16 0.18 -0.04 2.09 2.42 1xgnB1 GLU 18 HB3 0.02 -0.09 0.06 -0.04 1.99 1.95 1xgnB1 GLU 18 HG2 0.04 -0.07 0.06 -0.04 2.34 2.33 1xgnB1 GLU 18 HG3 0.05 0.10 0.12 -0.04 2.34 2.57 1xgnB1 LYS 19 H 0.02 0.63 -0.36 -0.55 8.42 8.15 1xgnB1 LYS 19 HA 0.01 0.02 0.45 -0.75 4.32 4.04 1xgnB1 LYS 19 HB2 0.01 0.06 0.01 -0.04 1.87 1.91 1xgnB1 LYS 19 HB3 0.01 -0.06 -0.04 -0.04 1.79 1.66 1xgnB1 LYS 19 HG2 0.01 -0.04 -0.08 -0.04 1.46 1.30 1xgnB1 LYS 19 HG3 0.01 0.09 -0.22 -0.04 1.46 1.29 1xgnB1 LYS 19 HD2 0.01 -0.01 -0.10 -0.04 1.69 1.55 1xgnB1 LYS 19 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.57 1xgnB1 LYS 19 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.89 1xgnB1 LYS 19 HE3 0.01 -0.00 -0.07 -0.04 2.99 2.88 1xgnB1 ALA 20 H 0.02 0.79 -0.05 -0.55 8.40 8.61 1xgnB1 ALA 20 HA 0.01 -0.03 0.31 -0.75 4.34 3.88 1xgnB1 ALA 20 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 1xgnB1 ILE 21 H 0.01 0.67 -0.11 -0.55 8.25 8.27 1xgnB1 ILE 21 HA 0.00 -0.02 0.34 -0.75 4.18 3.74 1xgnB1 ILE 21 HB 0.02 0.17 0.08 -0.04 1.89 2.12 1xgnB1 ILE 21 HG12 0.01 -0.06 -0.04 -0.04 1.49 1.35 1xgnB1 ILE 21 HG13 0.02 0.28 -0.05 -0.04 1.21 1.42 1xgnB1 ILE 21 HG23 0.02 -0.03 -0.13 -0.04 0.93 0.75 1xgnB1 ILE 21 HD13 0.04 -0.02 -0.07 -0.04 0.88 0.79 1xgnB1 LYS 22 H 0.01 0.40 -0.43 -0.55 8.42 7.84 1xgnB1 LYS 22 HA 0.00 0.04 0.52 -0.75 4.32 4.13 1xgnB1 LYS 22 HB2 0.01 0.14 0.11 -0.04 1.87 2.08 1xgnB1 LYS 22 HB3 0.00 -0.08 0.17 -0.04 1.79 1.85 1xgnB1 LYS 22 HG2 0.01 0.15 0.04 -0.04 1.46 1.62 1xgnB1 LYS 22 HG3 0.01 -0.05 0.03 -0.04 1.46 1.41 1xgnB1 LYS 22 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 1xgnB1 LYS 22 HD3 0.01 0.02 -0.10 -0.04 1.68 1.56 1xgnB1 LYS 22 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 1xgnB1 LYS 22 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1xgnB1 LEU 23 H 0.00 0.53 -0.75 -0.55 8.37 7.60 1xgnB1 LEU 23 HA 0.00 0.13 0.83 -0.75 4.35 4.55 1xgnB1 LEU 23 HB2 0.01 0.17 0.02 -0.04 1.64 1.80 1xgnB1 LEU 23 HB3 0.01 -0.04 0.09 -0.04 1.64 1.65 1xgnB1 LEU 23 HG 0.01 0.03 -0.01 -0.04 1.64 1.63 1xgnB1 LEU 23 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.84 1xgnB1 LEU 23 HD23 0.00 -0.03 0.09 -0.04 0.89 0.91 1xgnB1 ALA 24 H -0.01 0.33 -0.23 -0.55 8.40 7.94 1xgnB1 ALA 24 HA -0.01 0.10 0.60 -0.75 4.34 4.28 1xgnB1 ALA 24 HB3 -0.02 -0.00 0.10 -0.04 1.41 1.45 1xgnB1 ARG 25 H -0.01 0.28 -0.63 -0.55 8.46 7.54 1xgnB1 ARG 25 HA -0.01 0.05 0.40 -0.75 4.34 4.03 1xgnB1 ARG 25 HB2 -0.01 -0.02 -0.02 -0.04 1.90 1.82 1xgnB1 ARG 25 HB3 -0.01 0.02 0.00 -0.04 1.80 1.77 1xgnB1 ARG 25 HG2 -0.01 0.13 -0.07 -0.04 1.67 1.68 1xgnB1 ARG 25 HG3 -0.01 0.00 0.02 -0.04 1.67 1.65 1xgnB1 ARG 25 HD2 -0.00 -0.03 0.00 -0.04 3.22 3.15 1xgnB1 ARG 25 HD3 -0.00 -0.04 0.00 -0.04 3.22 3.14 1xgnB1 PRO 26 HA -0.02 -0.11 0.04 -0.51 4.44 3.84 1xgnB1 PRO 26 HB2 -0.01 0.01 -0.11 -0.04 2.28 2.12 1xgnB1 PRO 26 HB3 -0.02 -0.02 -0.19 -0.04 2.02 1.75 1xgnB1 PRO 26 HG2 -0.01 0.04 0.03 -0.04 2.03 2.05 1xgnB1 PRO 26 HG3 -0.02 0.05 0.04 -0.04 2.03 2.06 1xgnB1 PRO 26 HD2 -0.01 0.07 0.20 -0.04 3.68 3.89 1xgnB1 PRO 26 HD3 -0.02 0.11 0.04 -0.04 3.65 3.73 1xgnB1 GLY 27 H -0.02 0.32 -0.06 -0.55 8.43 8.13 1xgnB1 GLY 27 HA2 -0.01 -0.03 0.36 -0.51 4.01 3.81 1xgnB1 GLY 27 HA3 -0.01 0.06 0.44 -0.51 4.01 3.99 1xgnB1 MET 28 H -0.01 0.02 0.08 -0.55 8.47 8.02 1xgnB1 MET 28 HA -0.01 0.04 0.46 -0.75 4.52 4.26 1xgnB1 MET 28 HB2 -0.01 0.30 -0.03 -0.04 2.15 2.38 1xgnB1 MET 28 HB3 -0.01 -0.06 -0.10 -0.04 2.03 1.81 1xgnB1 MET 28 HG2 -0.00 0.01 -0.10 -0.04 2.63 2.49 1xgnB1 MET 28 HG3 -0.00 -0.06 -0.30 -0.04 2.56 2.15 1xgnB1 MET 28 HE3 0.01 -0.05 -0.05 -0.04 2.10 1.97 1xgnB1 LEU 29 H -0.01 0.18 0.13 -0.55 8.37 8.13 1xgnB1 LEU 29 HA -0.02 0.24 0.60 -0.75 4.35 4.41 1xgnB1 LEU 29 HB2 -0.00 0.03 0.23 -0.04 1.64 1.85 1xgnB1 LEU 29 HB3 -0.01 -0.26 0.06 -0.04 1.64 1.40 1xgnB1 LEU 29 HG -0.01 0.01 0.08 -0.04 1.64 1.67 1xgnB1 LEU 29 HD13 -0.03 0.03 -0.03 -0.04 0.93 0.87 1xgnB1 LEU 29 HD23 -0.01 -0.00 0.03 -0.04 0.89 0.87 1xgnB1 LEU 30 H -0.03 0.74 0.42 -0.55 8.37 8.95 1xgnB1 LEU 30 HA -0.01 0.08 0.33 -0.75 4.35 4.00 1xgnB1 LEU 30 HB2 -0.06 0.17 0.19 -0.04 1.64 1.90 1xgnB1 LEU 30 HB3 -0.00 -0.03 0.02 -0.04 1.64 1.59 1xgnB1 LEU 30 HG -0.16 0.08 0.01 -0.04 1.64 1.53 1xgnB1 LEU 30 HD13 -0.04 -0.00 -0.00 -0.04 0.93 0.85 1xgnB1 LEU 30 HD23 -0.13 -0.03 -0.15 -0.04 0.89 0.55 1xgnB1 LEU 31 H -0.01 0.14 -0.26 -0.55 8.37 7.70 1xgnB1 LEU 31 HA 0.05 0.04 0.23 -0.75 4.35 3.92 1xgnB1 LEU 31 HB2 -0.02 0.04 0.08 -0.04 1.64 1.70 1xgnB1 LEU 31 HB3 0.00 -0.02 0.02 -0.04 1.64 1.60 1xgnB1 LEU 31 HG 0.02 -0.03 -0.22 -0.04 1.64 1.37 1xgnB1 LEU 31 HD13 0.00 -0.00 0.00 -0.04 0.93 0.89 1xgnB1 LEU 31 HD23 0.06 0.01 -0.19 -0.04 0.89 0.73 1xgnB1 GLU 32 H 0.01 0.08 -0.16 -0.55 8.60 7.99 1xgnB1 GLU 32 HA 0.03 0.01 0.43 -0.75 4.29 4.01 1xgnB1 GLU 32 HB2 0.01 -0.09 0.15 -0.04 2.09 2.13 1xgnB1 GLU 32 HB3 0.01 0.10 0.12 -0.04 1.99 2.18 1xgnB1 GLU 32 HG2 0.01 0.05 -0.05 -0.04 2.34 2.31 1xgnB1 GLU 32 HG3 0.02 -0.02 0.06 -0.04 2.34 2.35 1xgnB1 LEU 33 H 0.02 0.62 -0.16 -0.55 8.37 8.30 1xgnB1 LEU 33 HA 0.02 0.03 0.27 -0.75 4.35 3.91 1xgnB1 LEU 33 HB2 0.01 0.02 -0.01 -0.04 1.64 1.61 1xgnB1 LEU 33 HB3 0.02 0.06 0.10 -0.04 1.64 1.78 1xgnB1 LEU 33 HG 0.01 0.17 -0.02 -0.04 1.64 1.75 1xgnB1 LEU 33 HD13 -0.00 -0.03 -0.09 -0.04 0.93 0.76 1xgnB1 LEU 33 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.75 1xgnB1 ALA 34 H 0.05 0.74 -0.08 -0.55 8.40 8.55 1xgnB1 ALA 34 HA 0.08 -0.01 0.30 -0.75 4.34 3.96 1xgnB1 ALA 34 HB3 0.10 0.00 0.13 -0.04 1.41 1.61 1xgnB1 GLU 35 H 0.08 0.73 0.04 -0.55 8.60 8.90 1xgnB1 GLU 35 HA 0.10 -0.06 0.33 -0.75 4.29 3.91 1xgnB1 GLU 35 HB2 0.05 0.14 0.27 -0.04 2.09 2.50 1xgnB1 GLU 35 HB3 0.05 -0.04 0.02 -0.04 1.99 1.97 1xgnB1 GLU 35 HG2 0.09 0.05 0.04 -0.04 2.34 2.48 1xgnB1 GLU 35 HG3 0.06 -0.09 -0.04 -0.04 2.34 2.23 1xgnB1 SER 36 H 0.04 0.75 -0.07 -0.55 8.46 8.63 1xgnB1 SER 36 HA 0.02 -0.06 0.37 -0.75 4.49 4.07 1xgnB1 SER 36 HB2 0.02 0.11 0.14 -0.04 3.95 4.18 1xgnB1 SER 36 HB3 0.02 -0.06 0.03 -0.04 3.93 3.88 1xgnB1 ILE 37 H 0.04 0.64 0.03 -0.55 8.25 8.40 1xgnB1 ILE 37 HA 0.03 -0.03 0.34 -0.75 4.18 3.76 1xgnB1 ILE 37 HB 0.06 0.16 0.22 -0.04 1.89 2.29 1xgnB1 ILE 37 HG12 0.03 -0.06 0.05 -0.04 1.49 1.46 1xgnB1 ILE 37 HG13 0.03 0.40 0.15 -0.04 1.21 1.75 1xgnB1 ILE 37 HG23 0.03 -0.03 -0.11 -0.04 0.93 0.79 1xgnB1 ILE 37 HD13 0.04 -0.04 -0.12 -0.04 0.88 0.72 1xgnB1 GLU 38 H 0.07 0.59 -0.16 -0.55 8.60 8.55 1xgnB1 GLU 38 HA 0.05 -0.01 0.35 -0.75 4.29 3.94 1xgnB1 GLU 38 HB2 0.07 0.14 0.18 -0.04 2.09 2.44 1xgnB1 GLU 38 HB3 0.07 -0.04 0.08 -0.04 1.99 2.07 1xgnB1 GLU 38 HG2 0.15 -0.06 0.08 -0.04 2.34 2.47 1xgnB1 GLU 38 HG3 0.16 0.15 -0.14 -0.04 2.34 2.47 1xgnB1 LYS 39 H 0.02 0.61 0.06 -0.55 8.42 8.56 1xgnB1 LYS 39 HA -0.01 -0.02 0.39 -0.75 4.32 3.92 1xgnB1 LYS 39 HB2 0.01 0.13 0.23 -0.04 1.87 2.20 1xgnB1 LYS 39 HB3 -0.00 -0.07 0.03 -0.04 1.79 1.71 1xgnB1 LYS 39 HG2 0.00 -0.06 0.01 -0.04 1.46 1.37 1xgnB1 LYS 39 HG3 -0.01 -0.04 0.05 -0.04 1.46 1.43 1xgnB1 LYS 39 HD2 0.02 0.55 0.17 -0.04 1.69 2.40 1xgnB1 LYS 39 HD3 0.02 -0.12 -0.04 -0.04 1.68 1.50 1xgnB1 LYS 39 HE2 -0.01 -0.04 0.00 -0.04 2.99 2.90 1xgnB1 LYS 39 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.89 1xgnB1 MET 40 H 0.01 0.81 -0.12 -0.55 8.47 8.63 1xgnB1 MET 40 HA 0.00 -0.07 0.32 -0.75 4.52 4.02 1xgnB1 MET 40 HB2 0.01 0.11 0.12 -0.04 2.15 2.35 1xgnB1 MET 40 HB3 0.01 0.03 0.10 -0.04 2.03 2.13 1xgnB1 MET 40 HG2 0.00 -0.05 0.03 -0.04 2.63 2.57 1xgnB1 MET 40 HG3 0.01 -0.03 -0.02 -0.04 2.56 2.48 1xgnB1 MET 40 HE3 0.01 -0.01 -0.17 -0.04 2.10 1.89 1xgnB1 ILE 41 H 0.01 0.61 -0.08 -0.55 8.25 8.24 1xgnB1 ILE 41 HA -0.01 -0.10 0.15 -0.75 4.18 3.47 1xgnB1 ILE 41 HB -0.00 0.22 0.21 -0.04 1.89 2.28 1xgnB1 ILE 41 HG12 -0.00 -0.11 -0.04 -0.04 1.49 1.30 1xgnB1 ILE 41 HG13 0.01 0.23 0.01 -0.04 1.21 1.42 1xgnB1 ILE 41 HG23 -0.02 0.06 -0.27 -0.04 0.93 0.66 1xgnB1 ILE 41 HD13 -0.01 -0.04 -0.02 -0.04 0.88 0.76 1xgnB1 MET 42 H -0.02 0.42 -0.29 -0.55 8.47 8.04 1xgnB1 MET 42 HA -0.04 0.08 0.40 -0.75 4.52 4.21 1xgnB1 MET 42 HB2 -0.03 0.13 0.29 -0.04 2.15 2.50 1xgnB1 MET 42 HB3 -0.04 -0.11 0.06 -0.04 2.03 1.91 1xgnB1 MET 42 HG2 -0.04 0.27 -0.00 -0.04 2.63 2.82 1xgnB1 MET 42 HG3 -0.06 -0.12 0.01 -0.04 2.56 2.35 1xgnB1 MET 42 HE3 -0.07 -0.02 0.02 -0.04 2.10 1.98 1xgnB1 GLU 43 H -0.01 0.71 0.16 -0.55 8.60 8.90 1xgnB1 GLU 43 HA -0.02 -0.06 0.39 -0.75 4.29 3.85 1xgnB1 GLU 43 HB2 -0.01 0.08 0.19 -0.04 2.09 2.30 1xgnB1 GLU 43 HB3 -0.01 -0.08 0.05 -0.04 1.99 1.92 1xgnB1 GLU 43 HG2 -0.01 -0.07 0.05 -0.04 2.34 2.26 1xgnB1 GLU 43 HG3 -0.01 0.22 -0.01 -0.04 2.34 2.50 1xgnB1 LEU 44 H -0.01 0.59 -0.16 -0.55 8.37 8.24 1xgnB1 LEU 44 HA -0.01 -0.05 0.26 -0.75 4.35 3.80 1xgnB1 LEU 44 HB2 -0.01 0.19 0.01 -0.04 1.64 1.79 1xgnB1 LEU 44 HB3 -0.01 -0.07 0.04 -0.04 1.64 1.56 1xgnB1 LEU 44 HG -0.01 -0.05 0.01 -0.04 1.64 1.56 1xgnB1 LEU 44 HD13 -0.00 0.00 -0.04 -0.04 0.93 0.85 1xgnB1 LEU 44 HD23 -0.00 -0.03 -0.02 -0.04 0.89 0.79 1xgnB1 GLY 45 H -0.02 0.59 -0.63 -0.55 8.43 7.82 1xgnB1 GLY 45 HA2 -0.03 -0.00 0.36 -0.51 4.01 3.83 1xgnB1 GLY 45 HA3 -0.03 -0.03 0.59 -0.51 4.01 4.03 1xgnB1 GLY 46 H -0.04 0.46 0.14 -0.55 8.43 8.44 1xgnB1 GLY 46 HA2 -0.10 0.07 0.69 -0.51 4.01 4.16 1xgnB1 GLY 46 HA3 -0.06 -0.02 0.18 -0.51 4.01 3.61 1xgnB1 LYS 47 H -0.24 0.40 0.25 -0.55 8.42 8.28 1xgnB1 LYS 47 HA -0.05 0.23 0.92 -0.75 4.32 4.67 1xgnB1 LYS 47 HB2 -0.45 -0.05 0.12 -0.04 1.87 1.45 1xgnB1 LYS 47 HB3 0.09 0.15 -0.02 -0.04 1.79 1.97 1xgnB1 LYS 47 HG2 -0.09 -0.06 -0.14 -0.04 1.46 1.14 1xgnB1 LYS 47 HG3 -0.02 -0.01 -0.01 -0.04 1.46 1.37 1xgnB1 LYS 47 HD2 -0.05 0.06 0.10 -0.04 1.69 1.76 1xgnB1 LYS 47 HD3 -0.05 -0.05 0.00 -0.04 1.68 1.54 1xgnB1 LYS 47 HE2 0.04 0.02 0.03 -0.04 2.99 3.04 1xgnB1 LYS 47 HE3 0.09 0.10 0.03 -0.04 2.99 3.17 1xgnB1 PRO 48 HA -0.00 0.27 0.67 -0.51 4.44 4.87 1xgnB1 PRO 48 HB2 0.31 -0.01 0.03 -0.04 2.28 2.58 1xgnB1 PRO 48 HB3 0.18 0.10 0.08 -0.04 2.02 2.34 1xgnB1 PRO 48 HG2 0.03 -0.04 0.09 -0.04 2.03 2.07 1xgnB1 PRO 48 HG3 0.04 0.06 0.12 -0.04 2.03 2.21 1xgnB1 PRO 48 HD2 -0.02 0.09 0.21 -0.04 3.68 3.92 1xgnB1 PRO 48 HD3 -0.02 0.26 0.25 -0.04 3.65 4.09 1xgnB1 ALA 49 H -0.12 0.24 -0.44 -0.55 8.40 7.53 1xgnB1 ALA 49 HA 0.12 0.12 0.41 -0.75 4.34 4.24 1xgnB1 ALA 49 HB3 0.01 -0.03 -0.18 -0.04 1.41 1.18 1xgnB1 PHE 50 H -0.19 0.23 -0.23 -0.55 8.34 7.60 1xgnB1 PHE 50 HA 0.06 0.34 0.24 -0.75 4.62 4.51 1xgnB1 PHE 50 HB2 -0.09 -0.02 -0.01 -0.04 3.15 2.99 1xgnB1 PHE 50 HB3 -0.01 0.16 0.03 -0.04 3.06 3.20 1xgnB1 PHE 50 HD2 0.02 0.24 -0.39 -0.04 7.28 7.11 1xgnB1 PHE 50 HE2 0.06 0.11 -0.18 -0.04 7.38 7.32 1xgnB1 PHE 50 HZ 0.06 0.04 -0.46 -0.04 7.32 6.92 1xgnB1 PRO 51 HA 0.19 -0.01 0.38 -0.51 4.44 4.50 1xgnB1 PRO 51 HB2 -0.15 0.02 -0.20 -0.04 2.28 1.91 1xgnB1 PRO 51 HB3 -0.35 -0.05 -0.01 -0.04 2.02 1.57 1xgnB1 PRO 51 HG2 -0.57 0.05 -0.38 -0.04 2.03 1.09 1xgnB1 PRO 51 HG3 -1.41 -0.06 -0.09 -0.04 2.03 0.43 1xgnB1 PRO 51 HD2 -0.08 0.08 -0.07 -0.04 3.68 3.58 1xgnB1 PRO 51 HD3 -0.16 0.45 -0.19 -0.04 3.65 3.71 1xgnB1 VAL 52 H 0.18 0.05 0.15 -0.55 8.24 8.07 1xgnB1 VAL 52 HA 0.15 0.22 0.57 -0.75 4.13 4.32 1xgnB1 VAL 52 HB 0.10 0.02 0.14 -0.04 2.12 2.33 1xgnB1 VAL 52 HG13 0.12 0.00 0.12 -0.04 0.97 1.18 1xgnB1 VAL 52 HG23 0.08 0.01 -0.10 -0.04 0.95 0.90 1xgnB1 ASN 53 H 0.21 0.45 0.33 -0.55 8.53 8.98 1xgnB1 ASN 53 HA 0.11 0.28 0.84 -0.75 4.76 5.24 1xgnB1 ASN 53 HB2 0.13 0.01 0.23 -0.04 2.88 3.21 1xgnB1 ASN 53 HB3 0.10 -0.17 0.02 -0.04 2.79 2.70 1xgnB1 ASN 53 HD21 -0.02 0.07 -0.12 -0.04 7.03 6.92 1xgnB1 ASN 53 HD22 0.10 -0.31 -0.00 -0.04 7.74 7.49 1xgnB1 LEU 54 H 0.15 0.51 0.14 -0.55 8.37 8.62 1xgnB1 LEU 54 HA 0.03 0.22 0.77 -0.75 4.35 4.62 1xgnB1 LEU 54 HB2 0.04 -0.06 0.14 -0.04 1.64 1.72 1xgnB1 LEU 54 HB3 -0.01 -0.06 0.00 -0.04 1.64 1.53 1xgnB1 LEU 54 HG 0.08 0.06 -0.42 -0.04 1.64 1.31 1xgnB1 LEU 54 HD13 0.05 -0.04 -0.02 -0.04 0.93 0.87 1xgnB1 LEU 54 HD23 0.03 0.04 -0.16 -0.04 0.89 0.76 1xgnB1 SER 55 H 0.03 0.59 0.04 -0.55 8.46 8.57 1xgnB1 SER 55 HA -0.01 0.04 0.79 -0.75 4.49 4.55 1xgnB1 SER 55 HB2 0.04 0.39 -0.20 -0.04 3.95 4.14 1xgnB1 SER 55 HB3 0.08 -0.18 -0.23 -0.04 3.93 3.56 1xgnB1 ILE 56 H -0.12 0.10 0.07 -0.55 8.25 7.76 1xgnB1 ILE 56 HA -0.00 0.26 0.62 -0.75 4.18 4.30 1xgnB1 ILE 56 HB -0.01 -0.07 0.01 -0.04 1.89 1.77 1xgnB1 ILE 56 HG12 -0.02 -0.01 -0.33 -0.04 1.49 1.08 1xgnB1 ILE 56 HG13 -0.05 -0.01 -0.05 -0.04 1.21 1.06 1xgnB1 ILE 56 HG23 -0.11 0.01 -0.06 -0.04 0.93 0.73 1xgnB1 ILE 56 HD13 -0.12 -0.00 0.05 -0.04 0.88 0.76 1xgnB1 ASN 57 H 0.07 0.47 0.35 -0.55 8.53 8.88 1xgnB1 ASN 57 HA 0.03 0.05 0.56 -0.75 4.76 4.64 1xgnB1 ASN 57 HB2 0.02 0.03 -0.10 -0.04 2.88 2.78 1xgnB1 ASN 57 HB3 0.00 0.05 0.16 -0.04 2.79 2.96 1xgnB1 ASN 57 HD21 0.08 0.02 0.00 -0.04 7.03 7.09 1xgnB1 ASN 57 HD22 0.04 0.04 -0.02 -0.04 7.74 7.76 1xgnB1 GLU 58 H -0.01 0.09 0.20 -0.55 8.60 8.33 1xgnB1 GLU 58 HA -0.04 0.27 0.51 -0.75 4.29 4.28 1xgnB1 GLU 58 HB2 -0.03 -0.16 -0.06 -0.04 2.09 1.80 1xgnB1 GLU 58 HB3 -0.02 0.09 -0.00 -0.04 1.99 2.01 1xgnB1 GLU 58 HG2 -0.01 0.07 -0.26 -0.04 2.34 2.10 1xgnB1 GLU 58 HG3 -0.01 -0.06 -0.04 -0.04 2.34 2.18 1xgnB1 ILE 59 H -0.01 0.42 -0.23 -0.55 8.25 7.88 1xgnB1 ILE 59 HA -0.00 0.09 0.70 -0.75 4.18 4.21 1xgnB1 ILE 59 HB 0.01 0.13 -0.06 -0.04 1.89 1.93 1xgnB1 ILE 59 HG12 0.04 0.04 -0.06 -0.04 1.49 1.48 1xgnB1 ILE 59 HG13 0.02 -0.06 -0.01 -0.04 1.21 1.11 1xgnB1 ILE 59 HG23 0.08 0.00 -0.23 -0.04 0.93 0.74 1xgnB1 ILE 59 HD13 0.09 -0.03 -0.01 -0.04 0.88 0.89 1xgnB1 ALA 60 H -0.05 0.25 0.03 -0.55 8.40 8.08 1xgnB1 ALA 60 HA 0.01 0.10 0.23 -0.75 4.34 3.92 1xgnB1 ALA 60 HB3 -0.21 -0.04 -0.15 -0.04 1.41 0.98 1xgnB1 ALA 61 H -0.08 0.28 0.03 -0.55 8.40 8.08 1xgnB1 ALA 61 HA 0.03 0.06 0.33 -0.75 4.34 4.00 1xgnB1 ALA 61 HB3 -0.12 0.06 -0.21 -0.04 1.41 1.09 1xgnB1 HIS 62 H 0.10 0.17 0.02 -0.55 8.41 8.15 1xgnB1 HIS 62 HA -0.11 0.07 0.15 -0.75 4.63 3.99 1xgnB1 HIS 62 HB2 -0.09 0.34 0.24 -0.04 3.26 3.71 1xgnB1 HIS 62 HB3 -0.12 -0.00 -0.12 -0.04 3.20 2.91 1xgnB1 HIS 62 HD2 -0.21 -0.03 -0.15 -0.04 6.97 6.54 1xgnB1 HIS 62 HE1 -0.02 0.01 -0.13 -0.04 7.75 7.57 1xgnB1 TYR 63 H 0.16 0.07 -0.12 -0.55 8.29 7.85 1xgnB1 TYR 63 HA -0.00 0.16 0.77 -0.75 4.56 4.73 1xgnB1 TYR 63 HB2 0.01 -0.01 -0.10 -0.04 3.06 2.92 1xgnB1 TYR 63 HB3 0.02 0.07 -0.16 -0.04 2.98 2.87 1xgnB1 TYR 63 HD2 0.03 0.00 -0.39 -0.04 7.15 6.75 1xgnB1 TYR 63 HE2 0.07 -0.08 -0.06 -0.04 6.85 6.74 1xgnB1 THR 64 H -0.32 0.36 0.03 -0.55 8.28 7.79 1xgnB1 THR 64 HA 0.14 0.25 0.81 -0.75 4.39 4.84 1xgnB1 THR 64 HB -0.10 -0.02 -0.31 -0.04 4.32 3.85 1xgnB1 THR 64 HG23 -0.13 0.02 0.06 -0.04 1.22 1.12 1xgnB1 PRO 65 HA 0.38 0.04 0.58 -0.51 4.44 4.93 1xgnB1 PRO 65 HB2 0.07 -0.02 -0.06 -0.04 2.28 2.23 1xgnB1 PRO 65 HB3 0.16 -0.03 0.03 -0.04 2.02 2.14 1xgnB1 PRO 65 HG2 0.13 0.03 0.00 -0.04 2.03 2.15 1xgnB1 PRO 65 HG3 0.11 0.10 -0.24 -0.04 2.03 1.96 1xgnB1 PRO 65 HD2 0.17 0.28 0.24 -0.04 3.68 4.33 1xgnB1 PRO 65 HD3 0.29 0.14 0.01 -0.04 3.65 4.06 1xgnB1 TYR 66 H -0.25 0.18 0.17 -0.55 8.29 7.84 1xgnB1 TYR 66 HA 0.10 0.10 0.85 -0.75 4.56 4.85 1xgnB1 TYR 66 HB2 0.18 0.07 -0.01 -0.04 3.06 3.25 1xgnB1 TYR 66 HB3 0.10 0.05 -0.06 -0.04 2.98 3.03 1xgnB1 TYR 66 HD2 0.02 0.17 -0.14 -0.04 7.15 7.16 1xgnB1 TYR 66 HE2 0.07 0.07 -0.00 -0.04 6.85 6.95 1xgnB1 LYS 67 H 0.18 0.13 0.12 -0.55 8.42 8.29 1xgnB1 LYS 67 HA 0.05 -0.02 0.40 -0.75 4.32 4.00 1xgnB1 LYS 67 HB2 0.11 0.01 0.13 -0.04 1.87 2.08 1xgnB1 LYS 67 HB3 0.08 0.05 0.03 -0.04 1.79 1.90 1xgnB1 LYS 67 HG2 0.11 -0.04 0.08 -0.04 1.46 1.57 1xgnB1 LYS 67 HG3 0.07 0.07 -0.00 -0.04 1.46 1.56 1xgnB1 LYS 67 HD2 0.05 0.02 0.01 -0.04 1.69 1.74 1xgnB1 LYS 67 HD3 0.06 -0.07 0.01 -0.04 1.68 1.64 1xgnB1 LYS 67 HE2 0.10 0.00 -0.05 -0.04 2.99 3.00 1xgnB1 LYS 67 HE3 0.07 0.04 -0.03 -0.04 2.99 3.03 1xgnB1 GLY 68 H 0.00 0.06 0.26 -0.55 8.43 8.21 1xgnB1 GLY 68 HA2 0.02 0.01 0.33 -0.51 4.01 3.85 1xgnB1 GLY 68 HA3 0.10 0.13 0.60 -0.51 4.01 4.33 1xgnB1 ASP 69 H -0.17 0.03 0.19 -0.55 8.40 7.91 1xgnB1 ASP 69 HA -0.47 0.13 0.89 -0.75 4.63 4.43 1xgnB1 ASP 69 HB2 -1.03 0.34 0.19 -0.04 2.71 2.17 1xgnB1 ASP 69 HB3 -0.27 -0.11 0.19 -0.04 2.70 2.47 1xgnB1 THR 70 H -0.06 0.17 0.17 -0.55 8.28 8.00 1xgnB1 THR 70 HA -0.03 0.19 0.79 -0.75 4.39 4.58 1xgnB1 THR 70 HB -0.00 0.02 -0.02 -0.04 4.32 4.28 1xgnB1 THR 70 HG23 0.00 0.01 -0.05 -0.04 1.22 1.15 1xgnB1 THR 71 H -0.04 0.01 0.04 -0.55 8.28 7.74 1xgnB1 THR 71 HA -0.03 0.06 0.44 -0.75 4.39 4.10 1xgnB1 THR 71 HB -0.12 0.04 0.01 -0.04 4.32 4.21 1xgnB1 THR 71 HG23 -0.04 0.02 0.07 -0.04 1.22 1.24 1xgnB1 VAL 72 H -0.03 0.26 0.29 -0.55 8.24 8.21 1xgnB1 VAL 72 HA -0.03 0.21 0.92 -0.75 4.13 4.47 1xgnB1 VAL 72 HB -0.02 -0.22 0.02 -0.04 2.12 1.86 1xgnB1 VAL 72 HG13 -0.02 0.06 -0.24 -0.04 0.97 0.74 1xgnB1 VAL 72 HG23 -0.01 0.03 0.07 -0.04 0.95 0.99 1xgnB1 LEU 73 H -0.03 0.41 0.22 -0.55 8.37 8.43 1xgnB1 LEU 73 HA -0.03 0.03 0.37 -0.75 4.35 3.96 1xgnB1 LEU 73 HB2 -0.02 0.09 -0.08 -0.04 1.64 1.59 1xgnB1 LEU 73 HB3 -0.03 0.03 0.05 -0.04 1.64 1.65 1xgnB1 LEU 73 HG -0.03 0.11 0.08 -0.04 1.64 1.76 1xgnB1 LEU 73 HD13 -0.02 0.03 -0.09 -0.04 0.93 0.81 1xgnB1 LEU 73 HD23 -0.05 -0.03 -0.08 -0.04 0.89 0.70 1xgnB1 LYS 74 H -0.03 0.18 0.23 -0.55 8.42 8.25 1xgnB1 LYS 74 HA -0.02 0.15 0.80 -0.75 4.32 4.50 1xgnB1 LYS 74 HB2 -0.01 -0.07 -0.01 -0.04 1.87 1.74 1xgnB1 LYS 74 HB3 -0.01 0.10 0.04 -0.04 1.79 1.87 1xgnB1 LYS 74 HG2 -0.01 0.02 0.07 -0.04 1.46 1.50 1xgnB1 LYS 74 HG3 -0.01 0.10 -0.27 -0.04 1.46 1.24 1xgnB1 LYS 74 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.65 1xgnB1 LYS 74 HD3 -0.00 0.00 0.00 -0.04 1.68 1.64 1xgnB1 LYS 74 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1xgnB1 LYS 74 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 1xgnB1 GLU 75 H -0.02 0.15 0.14 -0.55 8.60 8.32 1xgnB1 GLU 75 HA -0.04 0.33 0.58 -0.75 4.29 4.41 1xgnB1 GLU 75 HB2 -0.02 -0.01 0.16 -0.04 2.09 2.18 1xgnB1 GLU 75 HB3 -0.02 -0.05 0.21 -0.04 1.99 2.10 1xgnB1 GLU 75 HG2 -0.03 -0.01 -0.16 -0.04 2.34 2.11 1xgnB1 GLU 75 HG3 -0.03 0.14 0.08 -0.04 2.34 2.49 1xgnB1 GLY 76 H -0.08 0.52 0.28 -0.55 8.43 8.61 1xgnB1 GLY 76 HA2 -0.13 0.00 0.27 -0.51 4.01 3.64 1xgnB1 GLY 76 HA3 -0.04 0.17 0.78 -0.51 4.01 4.41 1xgnB1 ASP 77 H -0.06 0.42 -0.01 -0.55 8.40 8.20 1xgnB1 ASP 77 HA 0.06 0.06 0.53 -0.75 4.63 4.53 1xgnB1 ASP 77 HB2 -0.03 0.12 0.24 -0.04 2.71 2.99 1xgnB1 ASP 77 HB3 -0.01 -0.02 -0.05 -0.04 2.70 2.59 1xgnB1 TYR 78 H 0.24 0.08 0.20 -0.55 8.29 8.26 1xgnB1 TYR 78 HA -0.03 0.20 0.84 -0.75 4.56 4.81 1xgnB1 TYR 78 HB2 -0.03 -0.12 0.38 -0.04 3.06 3.24 1xgnB1 TYR 78 HB3 -0.04 0.14 0.16 -0.04 2.98 3.19 1xgnB1 TYR 78 HD2 -0.02 -0.04 0.04 -0.04 7.15 7.09 1xgnB1 TYR 78 HE2 -0.02 -0.05 0.01 -0.04 6.85 6.75 1xgnB1 LEU 79 H -0.03 0.69 0.25 -0.55 8.37 8.74 1xgnB1 LEU 79 HA -0.01 0.01 0.63 -0.75 4.35 4.22 1xgnB1 LEU 79 HB2 -0.03 -0.07 0.05 -0.04 1.64 1.55 1xgnB1 LEU 79 HB3 -0.03 0.06 0.14 -0.04 1.64 1.77 1xgnB1 LEU 79 HG -0.02 0.05 -0.29 -0.04 1.64 1.34 1xgnB1 LEU 79 HD13 -0.03 -0.03 -0.14 -0.04 0.93 0.68 1xgnB1 LEU 79 HD23 -0.02 0.01 -0.09 -0.04 0.89 0.75 1xgnB1 LYS 80 H -0.01 0.19 -0.07 -0.55 8.42 7.98 1xgnB1 LYS 80 HA -0.11 0.23 0.94 -0.75 4.32 4.63 1xgnB1 LYS 80 HB2 0.01 0.15 0.22 -0.04 1.87 2.21 1xgnB1 LYS 80 HB3 -0.04 -0.02 -0.02 -0.04 1.79 1.67 1xgnB1 LYS 80 HG2 -0.12 -0.18 0.01 -0.04 1.46 1.13 1xgnB1 LYS 80 HG3 -0.01 -0.01 -0.22 -0.04 1.46 1.18 1xgnB1 LYS 80 HD2 0.07 0.00 -0.13 -0.04 1.69 1.59 1xgnB1 LYS 80 HD3 0.00 -0.15 -0.41 -0.04 1.68 1.08 1xgnB1 LYS 80 HE2 0.03 0.16 0.07 -0.04 2.99 3.21 1xgnB1 LYS 80 HE3 0.06 -0.03 -0.01 -0.04 2.99 2.98 1xgnB1 ILE 81 H -0.07 0.52 0.15 -0.55 8.25 8.29 1xgnB1 ILE 81 HA 0.02 0.26 0.82 -0.75 4.18 4.53 1xgnB1 ILE 81 HB -0.02 -0.00 0.12 -0.04 1.89 1.95 1xgnB1 ILE 81 HG12 -0.00 -0.02 -0.14 -0.04 1.49 1.29 1xgnB1 ILE 81 HG13 -0.03 -0.12 -0.26 -0.04 1.21 0.77 1xgnB1 ILE 81 HG23 0.03 -0.00 -0.13 -0.04 0.93 0.78 1xgnB1 ILE 81 HD13 -0.01 0.01 -0.17 -0.04 0.88 0.66 1xgnB1 ASP 82 H 0.09 0.55 0.27 -0.55 8.40 8.76 1xgnB1 ASP 82 HA 0.08 0.19 1.03 -0.75 4.63 5.19 1xgnB1 ASP 82 HB2 0.07 -0.01 -0.09 -0.04 2.71 2.64 1xgnB1 ASP 82 HB3 0.16 -0.09 0.16 -0.04 2.70 2.89 1xgnB1 VAL 83 H 0.11 0.55 0.23 -0.55 8.24 8.58 1xgnB1 VAL 83 HA 0.02 0.12 0.83 -0.75 4.13 4.35 1xgnB1 VAL 83 HB 0.04 -0.00 0.00 -0.04 2.12 2.12 1xgnB1 VAL 83 HG13 -0.03 0.00 -0.20 -0.04 0.97 0.71 1xgnB1 VAL 83 HG23 0.04 -0.01 -0.18 -0.04 0.95 0.75 1xgnB1 GLY 84 H -0.39 0.30 0.23 -0.55 8.43 8.02 1xgnB1 GLY 84 HA2 -0.15 0.43 1.08 -0.51 4.01 4.86 1xgnB1 GLY 84 HA3 -1.10 -0.01 0.29 -0.51 4.01 2.68 1xgnB1 VAL 85 H -0.04 0.56 0.41 -0.55 8.24 8.62 1xgnB1 VAL 85 HA -0.02 0.19 0.88 -0.75 4.13 4.43 1xgnB1 VAL 85 HB -0.03 0.04 -0.07 -0.04 2.12 2.03 1xgnB1 VAL 85 HG13 -0.03 0.01 -0.31 -0.04 0.97 0.60 1xgnB1 VAL 85 HG23 0.00 -0.01 -0.17 -0.04 0.95 0.72 1xgnB1 HIS 86 H -0.01 0.68 0.30 -0.55 8.41 8.83 1xgnB1 HIS 86 HA 0.00 0.48 0.92 -0.75 4.63 5.28 1xgnB1 HIS 86 HB2 -0.10 -0.08 -0.72 -0.04 3.26 2.32 1xgnB1 HIS 86 HB3 -0.05 -0.02 -0.43 -0.04 3.20 2.66 1xgnB1 HIS 86 HD2 0.00 0.16 -0.47 -0.04 6.97 6.62 1xgnB1 HIS 86 HE1 0.02 0.03 -0.16 -0.04 7.75 7.60 1xgnB1 ILE 87 H 0.14 0.64 0.24 -0.55 8.25 8.72 1xgnB1 ILE 87 HA -0.11 0.20 0.99 -0.75 4.18 4.50 1xgnB1 ILE 87 HB 0.07 0.02 0.22 -0.04 1.89 2.16 1xgnB1 ILE 87 HG12 0.00 -0.05 -0.23 -0.04 1.49 1.17 1xgnB1 ILE 87 HG13 -0.01 -0.02 -0.03 -0.04 1.21 1.10 1xgnB1 ILE 87 HG23 0.02 -0.00 -0.02 -0.04 0.93 0.88 1xgnB1 ILE 87 HD13 -0.06 0.07 0.06 -0.04 0.88 0.91 1xgnB1 ASP 88 H -0.03 0.27 0.11 -0.55 8.40 8.21 1xgnB1 ASP 88 HA 0.16 0.08 0.34 -0.75 4.63 4.46 1xgnB1 ASP 88 HB2 0.22 0.05 -0.42 -0.04 2.71 2.51 1xgnB1 ASP 88 HB3 0.30 0.01 0.18 -0.04 2.70 3.15 1xgnB1 GLY 89 H 0.34 -0.01 -0.97 -0.55 8.43 7.25 1xgnB1 GLY 89 HA2 -1.12 0.06 0.20 -0.51 4.01 2.64 1xgnB1 GLY 89 HA3 -0.71 0.23 0.88 -0.51 4.01 3.89 1xgnB1 PHE 90 H 0.29 0.69 -0.02 -0.55 8.34 8.75 1xgnB1 PHE 90 HA -0.03 0.10 0.73 -0.75 4.62 4.67 1xgnB1 PHE 90 HB2 0.01 0.04 0.13 -0.04 3.15 3.29 1xgnB1 PHE 90 HB3 0.00 0.03 0.01 -0.04 3.06 3.07 1xgnB1 PHE 90 HD2 0.02 0.14 0.03 -0.04 7.28 7.42 1xgnB1 PHE 90 HE2 0.04 0.06 -0.01 -0.04 7.38 7.43 1xgnB1 PHE 90 HZ 0.04 0.02 0.03 -0.04 7.32 7.37 1xgnB1 ILE 91 H 0.02 0.22 0.27 -0.55 8.25 8.21 1xgnB1 ILE 91 HA 0.09 0.29 0.72 -0.75 4.18 4.53 1xgnB1 ILE 91 HB 0.04 -0.01 -0.04 -0.04 1.89 1.83 1xgnB1 ILE 91 HG12 -0.08 0.09 0.23 -0.04 1.49 1.69 1xgnB1 ILE 91 HG13 -0.01 -0.02 -0.08 -0.04 1.21 1.05 1xgnB1 ILE 91 HG23 0.12 -0.02 -0.09 -0.04 0.93 0.90 1xgnB1 ILE 91 HD13 -0.11 -0.03 -0.16 -0.04 0.88 0.54 1xgnB1 ALA 92 H 0.07 0.38 0.25 -0.55 8.40 8.55 1xgnB1 ALA 92 HA 0.06 0.03 0.58 -0.75 4.34 4.26 1xgnB1 ALA 92 HB3 0.05 0.03 -0.18 -0.04 1.41 1.27 1xgnB1 ASP 93 H 0.09 0.18 0.08 -0.55 8.40 8.21 1xgnB1 ASP 93 HA 0.21 0.34 1.00 -0.75 4.63 5.41 1xgnB1 ASP 93 HB2 0.29 -0.00 -0.14 -0.04 2.71 2.81 1xgnB1 ASP 93 HB3 0.13 -0.05 0.03 -0.04 2.70 2.76 1xgnB1 THR 94 H 0.15 0.73 0.26 -0.55 8.28 8.87 1xgnB1 THR 94 HA 0.09 0.16 0.56 -0.75 4.39 4.45 1xgnB1 THR 94 HB 0.09 -0.03 -0.06 -0.04 4.32 4.28 1xgnB1 THR 94 HG23 0.03 0.09 -0.02 -0.04 1.22 1.28 1xgnB1 ALA 95 H -0.04 0.44 0.38 -0.55 8.40 8.63 1xgnB1 ALA 95 HA -0.02 0.30 0.94 -0.75 4.34 4.82 1xgnB1 ALA 95 HB3 -0.06 -0.01 -0.15 -0.04 1.41 1.15 1xgnB1 VAL 96 H -0.16 0.66 0.36 -0.55 8.24 8.54 1xgnB1 VAL 96 HA -0.73 0.09 0.94 -0.75 4.13 3.67 1xgnB1 VAL 96 HB 0.03 0.00 0.17 -0.04 2.12 2.28 1xgnB1 VAL 96 HG13 -0.02 0.04 -0.28 -0.04 0.97 0.67 1xgnB1 VAL 96 HG23 -0.06 0.03 -0.26 -0.04 0.95 0.62 1xgnB1 THR 97 H -1.54 0.11 0.31 -0.55 8.28 6.62 1xgnB1 THR 97 HA -0.21 0.31 1.12 -0.75 4.39 4.85 1xgnB1 THR 97 HB -0.22 -0.06 0.17 -0.04 4.32 4.17 1xgnB1 THR 97 HG23 0.07 0.00 -0.03 -0.04 1.22 1.22 1xgnB1 VAL 98 H -0.05 0.62 0.28 -0.55 8.24 8.54 1xgnB1 VAL 98 HA -0.01 0.10 0.70 -0.75 4.13 4.17 1xgnB1 VAL 98 HB -0.04 -0.03 0.09 -0.04 2.12 2.09 1xgnB1 VAL 98 HG13 -0.03 -0.00 -0.19 -0.04 0.97 0.70 1xgnB1 VAL 98 HG23 -0.01 0.02 -0.16 -0.04 0.95 0.75 1xgnB1 ARG 99 H -0.08 0.20 0.01 -0.55 8.46 8.04 1xgnB1 ARG 99 HA -0.38 0.27 0.74 -0.75 4.34 4.21 1xgnB1 ARG 99 HB2 -0.26 -0.12 0.05 -0.04 1.90 1.53 1xgnB1 ARG 99 HB3 -0.17 0.09 0.02 -0.04 1.80 1.70 1xgnB1 ARG 99 HG2 -0.36 -0.02 -0.10 -0.04 1.67 1.15 1xgnB1 ARG 99 HG3 -1.16 0.02 -0.09 -0.04 1.67 0.40 1xgnB1 ARG 99 HD2 -0.20 -0.17 -0.01 -0.04 3.22 2.79 1xgnB1 ARG 99 HD3 -0.14 0.21 -0.06 -0.04 3.22 3.19 1xgnB1 VAL 100 H -0.12 0.57 0.25 -0.55 8.24 8.39 1xgnB1 VAL 100 HA -0.05 0.04 0.52 -0.75 4.13 3.88 1xgnB1 VAL 100 HB -0.06 -0.03 0.33 -0.04 2.12 2.32 1xgnB1 VAL 100 HG13 -0.03 0.03 -0.30 -0.04 0.97 0.62 1xgnB1 VAL 100 HG23 -0.04 0.00 0.06 -0.04 0.95 0.93 1xgnB1 GLY 101 H -0.04 0.20 0.26 -0.55 8.43 8.31 1xgnB1 GLY 101 HA2 -0.03 0.03 0.37 -0.51 4.01 3.88 1xgnB1 GLY 101 HA3 -0.03 0.01 0.60 -0.51 4.01 4.08 1xgnB1 MET 102 H -0.05 0.58 0.06 -0.55 8.47 8.51 1xgnB1 MET 102 HA -0.03 0.10 0.70 -0.75 4.52 4.54 1xgnB1 MET 102 HB2 -0.09 -0.01 -0.14 -0.04 2.15 1.87 1xgnB1 MET 102 HB3 -0.05 -0.06 0.11 -0.04 2.03 1.99 1xgnB1 MET 102 HG2 -0.04 0.05 -0.02 -0.04 2.63 2.58 1xgnB1 MET 102 HG3 -0.06 0.01 -0.58 -0.04 2.56 1.90 1xgnB1 MET 102 HE3 -0.02 0.01 -0.07 -0.04 2.10 1.98 1xgnB1 GLU 103 H -0.02 0.08 0.14 -0.55 8.60 8.26 1xgnB1 GLU 103 HA -0.01 0.10 0.57 -0.75 4.29 4.19 1xgnB1 GLU 103 HB2 -0.01 -0.01 0.12 -0.04 2.09 2.15 1xgnB1 GLU 103 HB3 -0.00 0.05 0.11 -0.04 1.99 2.10 1xgnB1 GLU 103 HG2 -0.00 0.01 0.04 -0.04 2.34 2.35 1xgnB1 GLU 103 HG3 -0.00 0.02 0.04 -0.04 2.34 2.36 1xgnB1 GLU 104 H 0.01 0.09 0.16 -0.55 8.60 8.31 1xgnB1 GLU 104 HA 0.01 0.04 0.44 -0.75 4.29 4.03 1xgnB1 GLU 104 HB2 0.05 -0.03 0.09 -0.04 2.09 2.15 1xgnB1 GLU 104 HB3 0.04 0.05 0.12 -0.04 1.99 2.17 1xgnB1 GLU 104 HG2 0.01 -0.04 0.09 -0.04 2.34 2.36 1xgnB1 GLU 104 HG3 0.01 0.00 -0.16 -0.04 2.34 2.15 1xgnB1 ASP 105 H 0.06 0.05 0.19 -0.55 8.40 8.15 1xgnB1 ASP 105 HA 0.05 0.29 0.88 -0.75 4.63 5.10 1xgnB1 ASP 105 HB2 0.09 0.03 0.15 -0.04 2.71 2.93 1xgnB1 ASP 105 HB3 0.05 0.13 0.01 -0.04 2.70 2.85 1xgnB1 GLU 106 H 0.11 0.22 0.12 -0.55 8.60 8.50 1xgnB1 GLU 106 HA 0.12 0.08 0.27 -0.75 4.29 4.01 1xgnB1 GLU 106 HB2 0.15 0.01 0.17 -0.04 2.09 2.38 1xgnB1 GLU 106 HB3 0.35 -0.01 0.09 -0.04 1.99 2.38 1xgnB1 GLU 106 HG2 0.14 0.08 0.02 -0.04 2.34 2.54 1xgnB1 GLU 106 HG3 0.39 0.05 -0.06 -0.04 2.34 2.68 1xgnB1 LEU 107 H 0.06 0.05 -0.24 -0.55 8.37 7.69 1xgnB1 LEU 107 HA -1.02 0.14 0.31 -0.75 4.35 3.03 1xgnB1 LEU 107 HB2 -0.31 0.00 0.02 -0.04 1.64 1.31 1xgnB1 LEU 107 HB3 -0.14 -0.08 -0.01 -0.04 1.64 1.37 1xgnB1 LEU 107 HG -0.86 0.04 -0.17 -0.04 1.64 0.62 1xgnB1 LEU 107 HD13 -0.32 0.01 -0.23 -0.04 0.93 0.35 1xgnB1 LEU 107 HD23 -0.50 0.02 -0.29 -0.04 0.89 0.07 1xgnB1 MET 108 H 0.07 0.05 -0.09 -0.55 8.47 7.95 1xgnB1 MET 108 HA 0.19 0.01 0.27 -0.75 4.52 4.23 1xgnB1 MET 108 HB2 0.10 0.02 0.13 -0.04 2.15 2.37 1xgnB1 MET 108 HB3 0.27 0.05 0.03 -0.04 2.03 2.35 1xgnB1 MET 108 HG2 0.22 0.04 0.00 -0.04 2.63 2.84 1xgnB1 MET 108 HG3 0.23 -0.06 0.06 -0.04 2.56 2.76 1xgnB1 MET 108 HE3 0.12 -0.00 -0.16 -0.04 2.10 2.02 1xgnB1 GLU 109 H 0.03 0.38 -0.54 -0.55 8.60 7.92 1xgnB1 GLU 109 HA -0.09 -0.05 0.20 -0.75 4.29 3.60 1xgnB1 GLU 109 HB2 0.02 -0.08 -0.06 -0.04 2.09 1.93 1xgnB1 GLU 109 HB3 0.07 0.31 0.15 -0.04 1.99 2.47 1xgnB1 GLU 109 HG2 0.02 0.05 -0.16 -0.04 2.34 2.21 1xgnB1 GLU 109 HG3 -0.03 -0.07 -0.03 -0.04 2.34 2.17 1xgnB1 ALA 110 H 0.07 0.46 0.03 -0.55 8.40 8.41 1xgnB1 ALA 110 HA 0.07 0.02 0.23 -0.75 4.34 3.92 1xgnB1 ALA 110 HB3 0.18 0.01 0.11 -0.04 1.41 1.67 1xgnB1 ALA 111 H -0.00 0.33 -0.21 -0.55 8.40 7.98 1xgnB1 ALA 111 HA 0.04 0.01 0.18 -0.75 4.34 3.81 1xgnB1 ALA 111 HB3 0.17 0.02 -0.10 -0.04 1.41 1.46 1xgnB1 LYS 112 H -0.21 0.55 -0.02 -0.55 8.42 8.19 1xgnB1 LYS 112 HA -0.39 -0.01 0.36 -0.75 4.32 3.53 1xgnB1 LYS 112 HB2 -1.89 -0.04 0.09 -0.04 1.87 -0.01 1xgnB1 LYS 112 HB3 -0.50 0.10 0.15 -0.04 1.79 1.50 1xgnB1 LYS 112 HG2 -0.28 -0.01 -0.24 -0.04 1.46 0.89 1xgnB1 LYS 112 HG3 -0.38 -0.04 -0.04 -0.04 1.46 0.96 1xgnB1 LYS 112 HD2 -0.23 -0.01 -0.03 -0.04 1.69 1.39 1xgnB1 LYS 112 HD3 -0.68 0.00 0.02 -0.04 1.68 0.98 1xgnB1 LYS 112 HE2 -0.42 0.02 -0.05 -0.04 2.99 2.50 1xgnB1 LYS 112 HE3 -0.19 -0.02 -0.04 -0.04 2.99 2.70 1xgnB1 GLU 113 H -0.13 0.79 -0.00 -0.55 8.60 8.72 1xgnB1 GLU 113 HA -0.06 -0.05 0.40 -0.75 4.29 3.82 1xgnB1 GLU 113 HB2 -0.04 -0.01 0.01 -0.04 2.09 2.00 1xgnB1 GLU 113 HB3 -0.01 0.14 -0.02 -0.04 1.99 2.05 1xgnB1 GLU 113 HG2 -0.01 0.01 -0.03 -0.04 2.34 2.27 1xgnB1 GLU 113 HG3 -0.01 -0.04 -0.00 -0.04 2.34 2.24 1xgnB1 ALA 114 H -0.02 0.71 -0.30 -0.55 8.40 8.25 1xgnB1 ALA 114 HA 0.01 -0.08 0.24 -0.75 4.34 3.76 1xgnB1 ALA 114 HB3 0.03 0.04 0.08 -0.04 1.41 1.52 1xgnB1 LEU 115 H -0.02 0.53 -0.11 -0.55 8.37 8.23 1xgnB1 LEU 115 HA 0.03 -0.05 0.36 -0.75 4.35 3.93 1xgnB1 LEU 115 HB2 0.03 0.04 0.10 -0.04 1.64 1.77 1xgnB1 LEU 115 HB3 -0.04 0.25 0.26 -0.04 1.64 2.07 1xgnB1 LEU 115 HG 0.08 -0.03 -0.22 -0.04 1.64 1.43 1xgnB1 LEU 115 HD13 0.08 -0.01 0.07 -0.04 0.93 1.03 1xgnB1 LEU 115 HD23 -0.07 0.02 -0.33 -0.04 0.89 0.47 1xgnB1 ASN 116 H -0.02 0.51 -0.12 -0.55 8.53 8.35 1xgnB1 ASN 116 HA 0.03 -0.02 0.34 -0.75 4.76 4.36 1xgnB1 ASN 116 HB2 -0.01 0.15 0.21 -0.04 2.88 3.18 1xgnB1 ASN 116 HB3 0.00 -0.06 0.00 -0.04 2.79 2.69 1xgnB1 ASN 116 HD21 -0.05 -0.05 -0.05 -0.04 7.03 6.85 1xgnB1 ASN 116 HD22 -0.04 -0.02 0.01 -0.04 7.74 7.66 1xgnB1 ALA 117 H 0.00 0.59 -0.01 -0.55 8.40 8.43 1xgnB1 ALA 117 HA 0.00 -0.05 0.25 -0.75 4.34 3.79 1xgnB1 ALA 117 HB3 0.01 0.02 -0.01 -0.04 1.41 1.39 1xgnB1 ALA 118 H 0.02 0.53 -0.41 -0.55 8.40 7.99 1xgnB1 ALA 118 HA 0.01 -0.04 0.40 -0.75 4.34 3.96 1xgnB1 ALA 118 HB3 0.02 0.03 0.15 -0.04 1.41 1.57 1xgnB1 ILE 119 H 0.03 0.46 0.05 -0.55 8.25 8.24 1xgnB1 ILE 119 HA 0.02 -0.10 0.27 -0.75 4.18 3.61 1xgnB1 ILE 119 HB 0.03 0.23 0.28 -0.04 1.89 2.38 1xgnB1 ILE 119 HG12 0.06 -0.11 0.02 -0.04 1.49 1.41 1xgnB1 ILE 119 HG13 0.06 0.18 0.17 -0.04 1.21 1.58 1xgnB1 ILE 119 HG23 0.01 -0.03 -0.13 -0.04 0.93 0.73 1xgnB1 ILE 119 HD13 0.11 -0.04 -0.06 -0.04 0.88 0.84 1xgnB1 SER 120 H 0.01 0.57 -0.20 -0.55 8.46 8.30 1xgnB1 SER 120 HA 0.00 -0.07 0.26 -0.75 4.49 3.93 1xgnB1 SER 120 HB2 0.00 0.21 0.08 -0.04 3.95 4.20 1xgnB1 SER 120 HB3 0.00 -0.09 0.00 -0.04 3.93 3.81 1xgnB1 VAL 121 H 0.00 0.64 -0.14 -0.55 8.24 8.20 1xgnB1 VAL 121 HA -0.00 0.12 0.82 -0.75 4.13 4.31 1xgnB1 VAL 121 HB -0.00 -0.10 0.06 -0.04 2.12 2.04 1xgnB1 VAL 121 HG13 0.00 0.07 -0.04 -0.04 0.97 0.96 1xgnB1 VAL 121 HG23 0.00 -0.00 -0.23 -0.04 0.95 0.67 1xgnB1 ALA 122 H -0.00 0.52 -0.05 -0.55 8.40 8.32 1xgnB1 ALA 122 HA -0.02 -0.12 0.39 -0.75 4.34 3.83 1xgnB1 ALA 122 HB3 -0.01 -0.01 -0.02 -0.04 1.41 1.33 1xgnB1 ARG 123 H -0.01 0.21 0.18 -0.55 8.46 8.28 1xgnB1 ARG 123 HA 0.01 0.11 0.27 -0.75 4.34 3.98 1xgnB1 ARG 123 HB2 0.00 0.28 -0.08 -0.04 1.90 2.06 1xgnB1 ARG 123 HB3 -0.00 -0.03 -0.23 -0.04 1.80 1.50 1xgnB1 ARG 123 HG2 0.00 0.30 -0.20 -0.04 1.67 1.74 1xgnB1 ARG 123 HG3 0.01 -0.18 -0.13 -0.04 1.67 1.33 1xgnB1 ARG 123 HD2 0.00 -0.09 0.13 -0.04 3.22 3.22 1xgnB1 ARG 123 HD3 0.00 0.08 0.07 -0.04 3.22 3.33 1xgnB1 ALA 124 H 0.01 0.41 -0.01 -0.55 8.40 8.26 1xgnB1 ALA 124 HA 0.02 -0.06 0.01 -0.75 4.34 3.55 1xgnB1 ALA 124 HB3 0.02 0.00 -0.06 -0.04 1.41 1.33 1xgnB1 GLY 125 H -0.01 0.79 0.21 -0.55 8.43 8.87 1xgnB1 GLY 125 HA2 -0.02 -0.04 0.32 -0.51 4.01 3.76 1xgnB1 GLY 125 HA3 -0.01 0.12 0.55 -0.51 4.01 4.16 1xgnB1 VAL 126 H -0.01 0.30 -0.19 -0.55 8.24 7.79 1xgnB1 VAL 126 HA -0.00 0.11 0.72 -0.75 4.13 4.20 1xgnB1 VAL 126 HB -0.02 -0.01 0.18 -0.04 2.12 2.23 1xgnB1 VAL 126 HG13 -0.01 -0.03 -0.27 -0.04 0.97 0.61 1xgnB1 VAL 126 HG23 -0.00 0.13 -0.03 -0.04 0.95 1.00 1xgnB1 GLU 127 H 0.01 0.17 0.15 -0.55 8.60 8.38 1xgnB1 GLU 127 HA 0.02 0.25 0.52 -0.75 4.29 4.34 1xgnB1 GLU 127 HB2 0.03 -0.02 0.16 -0.04 2.09 2.22 1xgnB1 GLU 127 HB3 0.03 -0.05 -0.02 -0.04 1.99 1.92 1xgnB1 GLU 127 HG2 0.02 0.07 -0.13 -0.04 2.34 2.25 1xgnB1 GLU 127 HG3 0.01 0.03 -0.06 -0.04 2.34 2.28 1xgnB1 ILE 128 H 0.06 0.66 0.29 -0.55 8.25 8.71 1xgnB1 ILE 128 HA -0.03 -0.00 0.25 -0.75 4.18 3.64 1xgnB1 ILE 128 HB 0.03 0.03 0.16 -0.04 1.89 2.07 1xgnB1 ILE 128 HG12 0.10 0.19 0.04 -0.04 1.49 1.77 1xgnB1 ILE 128 HG13 -0.04 0.00 -0.06 -0.04 1.21 1.08 1xgnB1 ILE 128 HG23 -0.02 0.03 -0.02 -0.04 0.93 0.87 1xgnB1 ILE 128 HD13 -0.27 -0.02 -0.08 -0.04 0.88 0.47 1xgnB1 LYS 129 H 0.01 0.46 -0.11 -0.55 8.42 8.23 1xgnB1 LYS 129 HA -0.02 -0.01 0.37 -0.75 4.32 3.92 1xgnB1 LYS 129 HB2 0.09 -0.09 0.03 -0.04 1.87 1.86 1xgnB1 LYS 129 HB3 -0.18 0.13 0.19 -0.04 1.79 1.90 1xgnB1 LYS 129 HG2 0.02 0.08 -0.06 -0.04 1.46 1.47 1xgnB1 LYS 129 HG3 0.11 -0.01 -0.07 -0.04 1.46 1.45 1xgnB1 LYS 129 HD2 0.28 -0.05 -0.09 -0.04 1.69 1.80 1xgnB1 LYS 129 HD3 -0.09 -0.00 -0.08 -0.04 1.68 1.46 1xgnB1 LYS 129 HE2 0.07 -0.03 -0.04 -0.04 2.99 2.95 1xgnB1 LYS 129 HE3 0.09 -0.02 -0.03 -0.04 2.99 3.00 1xgnB1 GLU 130 H 0.05 0.70 -0.37 -0.55 8.60 8.43 1xgnB1 GLU 130 HA 0.08 -0.03 0.37 -0.75 4.29 3.95 1xgnB1 GLU 130 HB2 0.02 0.05 0.03 -0.04 2.09 2.15 1xgnB1 GLU 130 HB3 0.02 0.01 -0.04 -0.04 1.99 1.93 1xgnB1 GLU 130 HG2 0.04 0.06 0.10 -0.04 2.34 2.50 1xgnB1 GLU 130 HG3 0.02 0.01 0.04 -0.04 2.34 2.37 1xgnB1 LEU 131 H 0.01 0.29 -0.02 -0.55 8.37 8.11 1xgnB1 LEU 131 HA 0.01 0.04 0.33 -0.75 4.35 3.97 1xgnB1 LEU 131 HB2 -0.01 0.07 0.11 -0.04 1.64 1.76 1xgnB1 LEU 131 HB3 -0.00 -0.05 0.01 -0.04 1.64 1.56 1xgnB1 LEU 131 HG -0.06 -0.01 0.02 -0.04 1.64 1.55 1xgnB1 LEU 131 HD13 -0.10 -0.02 -0.08 -0.04 0.93 0.68 1xgnB1 LEU 131 HD23 -0.02 -0.00 -0.11 -0.04 0.89 0.71 1xgnB1 GLY 132 H 0.04 0.33 -0.43 -0.55 8.43 7.83 1xgnB1 GLY 132 HA2 0.05 0.09 0.17 -0.51 4.01 3.81 1xgnB1 GLY 132 HA3 0.06 0.14 0.15 -0.51 4.01 3.84 1xgnB1 LYS 133 H 0.17 0.71 0.04 -0.55 8.42 8.79 1xgnB1 LYS 133 HA 0.10 -0.12 0.28 -0.75 4.32 3.82 1xgnB1 LYS 133 HB2 0.09 0.01 0.14 -0.04 1.87 2.07 1xgnB1 LYS 133 HB3 0.03 0.17 0.14 -0.04 1.79 2.08 1xgnB1 LYS 133 HG2 -0.05 -0.01 -0.09 -0.04 1.46 1.27 1xgnB1 LYS 133 HG3 -0.15 -0.07 0.06 -0.04 1.46 1.26 1xgnB1 LYS 133 HD2 -0.25 -0.02 -0.02 -0.04 1.69 1.37 1xgnB1 LYS 133 HD3 -0.07 0.04 -0.03 -0.04 1.68 1.58 1xgnB1 LYS 133 HE2 -0.09 -0.00 -0.03 -0.04 2.99 2.83 1xgnB1 LYS 133 HE3 -0.20 -0.03 -0.01 -0.04 2.99 2.71 1xgnB1 ALA 134 H 0.04 0.59 -0.54 -0.55 8.40 7.94 1xgnB1 ALA 134 HA 0.01 -0.07 0.30 -0.75 4.34 3.83 1xgnB1 ALA 134 HB3 0.02 0.03 -0.02 -0.04 1.41 1.40 1xgnB1 ILE 135 H 0.03 0.64 0.13 -0.55 8.25 8.51 1xgnB1 ILE 135 HA 0.03 -0.03 0.30 -0.75 4.18 3.73 1xgnB1 ILE 135 HB 0.05 0.08 0.05 -0.04 1.89 2.03 1xgnB1 ILE 135 HG12 0.03 0.07 0.00 -0.04 1.49 1.55 1xgnB1 ILE 135 HG13 0.03 0.32 0.08 -0.04 1.21 1.60 1xgnB1 ILE 135 HG23 0.05 -0.03 -0.06 -0.04 0.93 0.86 1xgnB1 ILE 135 HD13 0.05 -0.03 -0.13 -0.04 0.88 0.72 1xgnB1 GLU 136 H 0.05 0.62 -0.63 -0.55 8.60 8.10 1xgnB1 GLU 136 HA 0.05 0.06 0.37 -0.75 4.29 4.02 1xgnB1 GLU 136 HB2 0.07 -0.06 -0.11 -0.04 2.09 1.95 1xgnB1 GLU 136 HB3 0.05 0.10 0.12 -0.04 1.99 2.22 1xgnB1 GLU 136 HG2 0.04 -0.04 -0.12 -0.04 2.34 2.18 1xgnB1 GLU 136 HG3 0.05 0.04 0.07 -0.04 2.34 2.47 1xgnB1 ASN 137 H 0.02 0.80 0.23 -0.55 8.53 9.04 1xgnB1 ASN 137 HA 0.01 -0.09 0.36 -0.75 4.76 4.28 1xgnB1 ASN 137 HB2 0.00 0.14 0.20 -0.04 2.88 3.19 1xgnB1 ASN 137 HB3 -0.00 -0.07 0.03 -0.04 2.79 2.71 1xgnB1 ASN 137 HD21 -0.05 -0.08 0.01 -0.04 7.03 6.87 1xgnB1 ASN 137 HD22 -0.02 0.03 -0.07 -0.04 7.74 7.64 1xgnB1 GLU 138 H 0.03 0.69 -0.32 -0.55 8.60 8.45 1xgnB1 GLU 138 HA 0.02 0.01 0.39 -0.75 4.29 3.96 1xgnB1 GLU 138 HB2 0.02 0.05 -0.05 -0.04 2.09 2.07 1xgnB1 GLU 138 HB3 0.03 0.07 -0.10 -0.04 1.99 1.94 1xgnB1 GLU 138 HG2 0.01 0.02 -0.35 -0.04 2.34 1.98 1xgnB1 GLU 138 HG3 0.02 -0.04 -0.05 -0.04 2.34 2.23 1xgnB1 ILE 139 H 0.05 0.68 -0.13 -0.55 8.25 8.30 1xgnB1 ILE 139 HA 0.13 0.06 0.76 -0.75 4.18 4.38 1xgnB1 ILE 139 HB 0.08 0.10 0.12 -0.04 1.89 2.16 1xgnB1 ILE 139 HG12 0.07 -0.11 -0.31 -0.04 1.49 1.11 1xgnB1 ILE 139 HG13 0.06 0.36 0.03 -0.04 1.21 1.62 1xgnB1 ILE 139 HG23 0.16 -0.03 -0.34 -0.04 0.93 0.69 1xgnB1 ILE 139 HD13 0.06 -0.04 -0.14 -0.04 0.88 0.71 1xgnB1 ARG 140 H 0.05 0.67 0.16 -0.55 8.46 8.79 1xgnB1 ARG 140 HA 0.04 0.25 0.50 -0.75 4.34 4.38 1xgnB1 ARG 140 HB2 0.02 -0.01 0.05 -0.04 1.90 1.92 1xgnB1 ARG 140 HB3 0.01 -0.04 0.05 -0.04 1.80 1.78 1xgnB1 ARG 140 HG2 0.04 0.13 0.11 -0.04 1.67 1.91 1xgnB1 ARG 140 HG3 0.04 0.02 0.06 -0.04 1.67 1.75 1xgnB1 ARG 140 HD2 0.03 -0.05 0.01 -0.04 3.22 3.16 1xgnB1 ARG 140 HD3 0.02 -0.01 0.03 -0.04 3.22 3.22 1xgnB1 LYS 141 H 0.02 0.46 -0.23 -0.55 8.42 8.12 1xgnB1 LYS 141 HA -0.02 0.00 0.31 -0.75 4.32 3.86 1xgnB1 LYS 141 HB2 -0.01 -0.09 0.08 -0.04 1.87 1.81 1xgnB1 LYS 141 HB3 -0.00 0.15 0.17 -0.04 1.79 2.07 1xgnB1 LYS 141 HG2 0.02 0.14 0.07 -0.04 1.46 1.65 1xgnB1 LYS 141 HG3 0.01 0.00 -0.22 -0.04 1.46 1.20 1xgnB1 LYS 141 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.59 1xgnB1 LYS 141 HD3 -0.00 -0.07 -0.05 -0.04 1.68 1.51 1xgnB1 LYS 141 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.89 1xgnB1 LYS 141 HE3 0.00 0.05 -0.14 -0.04 2.99 2.87 1xgnB1 ARG 142 H 0.02 0.25 -0.48 -0.55 8.46 7.70 1xgnB1 ARG 142 HA -0.08 0.06 0.48 -0.75 4.34 4.05 1xgnB1 ARG 142 HB2 0.15 0.14 0.15 -0.04 1.90 2.30 1xgnB1 ARG 142 HB3 0.03 -0.09 0.10 -0.04 1.80 1.80 1xgnB1 ARG 142 HG2 0.13 -0.09 0.05 -0.04 1.67 1.72 1xgnB1 ARG 142 HG3 0.01 -0.01 0.01 -0.04 1.67 1.64 1xgnB1 ARG 142 HD2 0.04 0.04 0.01 -0.04 3.22 3.27 1xgnB1 ARG 142 HD3 0.11 0.08 0.09 -0.04 3.22 3.46 1xgnB1 GLY 143 H -0.11 0.57 -0.63 -0.55 8.43 7.72 1xgnB1 GLY 143 HA2 -0.14 0.04 0.31 -0.51 4.01 3.71 1xgnB1 GLY 143 HA3 -0.31 -0.03 0.46 -0.51 4.01 3.62 1xgnB1 PHE 144 H 0.01 0.43 -0.05 -0.55 8.34 8.17 1xgnB1 PHE 144 HA 0.00 0.16 0.90 -0.75 4.62 4.93 1xgnB1 PHE 144 HB2 0.01 0.05 -0.10 -0.04 3.15 3.07 1xgnB1 PHE 144 HB3 0.01 -0.01 -0.03 -0.04 3.06 2.99 1xgnB1 PHE 144 HD2 0.01 0.04 -0.07 -0.04 7.28 7.21 1xgnB1 PHE 144 HE2 0.01 -0.02 -0.18 -0.04 7.38 7.16 1xgnB1 PHE 144 HZ 0.02 -0.19 -0.15 -0.04 7.32 6.96 1xgnB1 LYS 145 H 0.19 0.61 0.27 -0.55 8.42 8.93 1xgnB1 LYS 145 HA 0.08 0.22 0.98 -0.75 4.32 4.85 1xgnB1 LYS 145 HB2 0.07 -0.00 -0.01 -0.04 1.87 1.89 1xgnB1 LYS 145 HB3 0.05 -0.01 -0.11 -0.04 1.79 1.67 1xgnB1 LYS 145 HG2 0.04 0.00 -0.01 -0.04 1.46 1.45 1xgnB1 LYS 145 HG3 0.05 0.02 -0.18 -0.04 1.46 1.30 1xgnB1 LYS 145 HD2 0.03 0.15 -0.12 -0.04 1.69 1.70 1xgnB1 LYS 145 HD3 0.02 -0.08 -0.06 -0.04 1.68 1.52 1xgnB1 LYS 145 HE2 0.03 -0.08 -0.09 -0.04 2.99 2.80 1xgnB1 LYS 145 HE3 0.04 -0.01 -0.14 -0.04 2.99 2.84 1xgnB1 PRO 146 HA 0.08 0.16 0.83 -0.51 4.44 4.99 1xgnB1 PRO 146 HB2 0.07 0.10 0.06 -0.04 2.28 2.47 1xgnB1 PRO 146 HB3 0.07 0.03 0.13 -0.04 2.02 2.21 1xgnB1 PRO 146 HG2 0.05 -0.04 -0.05 -0.04 2.03 1.95 1xgnB1 PRO 146 HG3 0.06 0.03 0.10 -0.04 2.03 2.17 1xgnB1 PRO 146 HD2 0.05 0.06 0.27 -0.04 3.68 4.02 1xgnB1 PRO 146 HD3 0.07 0.16 0.16 -0.04 3.65 4.00 1xgnB1 ILE 147 H 0.11 0.60 0.24 -0.55 8.25 8.64 1xgnB1 ILE 147 HA 0.02 0.40 0.78 -0.75 4.18 4.61 1xgnB1 ILE 147 HB 0.09 0.04 0.07 -0.04 1.89 2.06 1xgnB1 ILE 147 HG12 0.01 -0.10 -0.40 -0.04 1.49 0.95 1xgnB1 ILE 147 HG13 0.07 0.04 -0.47 -0.04 1.21 0.80 1xgnB1 ILE 147 HG23 -0.12 -0.09 -0.21 -0.04 0.93 0.47 1xgnB1 ILE 147 HD13 -0.00 -0.01 -0.30 -0.04 0.88 0.53 1xgnB1 VAL 148 H 0.01 0.64 0.29 -0.55 8.24 8.62 1xgnB1 VAL 148 HA 0.02 0.07 0.28 -0.75 4.13 3.74 1xgnB1 VAL 148 HB 0.00 -0.03 -0.10 -0.04 2.12 1.95 1xgnB1 VAL 148 HG13 0.02 0.02 -0.02 -0.04 0.97 0.94 1xgnB1 VAL 148 HG23 -0.00 0.05 0.04 -0.04 0.95 1.00 1xgnB1 ASN 149 H -0.04 -0.02 -0.03 -0.55 8.53 7.89 1xgnB1 ASN 149 HA -0.02 0.24 0.88 -0.75 4.76 5.11 1xgnB1 ASN 149 HB2 -0.05 0.03 0.09 -0.04 2.88 2.91 1xgnB1 ASN 149 HB3 -0.03 0.01 0.05 -0.04 2.79 2.77 1xgnB1 ASN 149 HD21 -0.05 0.46 0.18 -0.04 7.03 7.58 1xgnB1 ASN 149 HD22 -0.04 -0.03 0.05 -0.04 7.74 7.68 1xgnB1 LEU 150 H -0.10 0.21 -0.22 -0.55 8.37 7.71 1xgnB1 LEU 150 HA -0.17 0.14 0.74 -0.75 4.35 4.30 1xgnB1 LEU 150 HB2 -0.41 -0.02 0.03 -0.04 1.64 1.20 1xgnB1 LEU 150 HB3 -0.69 0.09 -0.09 -0.04 1.64 0.90 1xgnB1 LEU 150 HG -0.33 -0.13 -0.21 -0.04 1.64 0.93 1xgnB1 LEU 150 HD13 -0.95 -0.01 -0.20 -0.04 0.93 -0.27 1xgnB1 LEU 150 HD23 -0.38 0.04 -0.11 -0.04 0.89 0.40 1xgnB1 SER 151 H -0.01 0.24 0.09 -0.55 8.46 8.23 1xgnB1 SER 151 HA 0.12 0.14 0.67 -0.75 4.49 4.67 1xgnB1 SER 151 HB2 0.08 -0.11 -0.31 -0.04 3.95 3.57 1xgnB1 SER 151 HB3 0.05 0.05 -0.28 -0.04 3.93 3.71 1xgnB1 GLY 152 H 0.12 0.48 -0.01 -0.55 8.43 8.47 1xgnB1 GLY 152 HA2 0.24 0.09 0.40 -0.51 4.01 4.23 1xgnB1 GLY 152 HA3 0.15 0.12 0.49 -0.51 4.01 4.26 1xgnB1 HIS 153 H 0.09 0.42 0.35 -0.55 8.41 8.73 1xgnB1 HIS 153 HA -0.18 0.18 0.85 -0.75 4.63 4.73 1xgnB1 HIS 153 HB2 -0.80 -0.02 0.06 -0.04 3.26 2.46 1xgnB1 HIS 153 HB3 -0.73 0.11 -0.18 -0.04 3.20 2.36 1xgnB1 HIS 153 HD2 -0.02 -0.13 -0.06 -0.04 6.97 6.71 1xgnB1 HIS 153 HE1 -0.01 -0.04 -0.13 -0.04 7.75 7.51 1xgnB1 LYS 154 H -0.22 0.39 0.30 -0.55 8.42 8.33 1xgnB1 LYS 154 HA -1.39 0.11 0.85 -0.75 4.32 3.14 1xgnB1 LYS 154 HB2 -0.56 -0.01 0.09 -0.04 1.87 1.35 1xgnB1 LYS 154 HB3 -0.31 -0.16 0.10 -0.04 1.79 1.38 1xgnB1 LYS 154 HG2 -0.43 0.09 -0.12 -0.04 1.46 0.96 1xgnB1 LYS 154 HG3 -1.20 0.05 0.09 -0.04 1.46 0.35 1xgnB1 LYS 154 HD2 -0.23 -0.05 -0.07 -0.04 1.69 1.30 1xgnB1 LYS 154 HD3 -0.16 0.02 -0.13 -0.04 1.68 1.37 1xgnB1 LYS 154 HE2 -0.00 -0.06 0.00 -0.04 2.99 2.89 1xgnB1 LYS 154 HE3 0.06 -0.01 -0.04 -0.04 2.99 2.96 1xgnB1 ILE 155 H -0.47 0.43 0.29 -0.55 8.25 7.96 1xgnB1 ILE 155 HA -0.14 0.30 0.94 -0.75 4.18 4.52 1xgnB1 ILE 155 HB -0.15 -0.07 0.01 -0.04 1.89 1.64 1xgnB1 ILE 155 HG12 -0.32 0.38 -0.05 -0.04 1.49 1.46 1xgnB1 ILE 155 HG13 -0.40 -0.06 -0.14 -0.04 1.21 0.56 1xgnB1 ILE 155 HG23 -0.03 0.02 -0.01 -0.04 0.93 0.86 1xgnB1 ILE 155 HD13 -0.07 -0.04 -0.10 -0.04 0.88 0.62 1xgnB1 GLU 156 H -0.06 0.64 0.16 -0.55 8.60 8.80 1xgnB1 GLU 156 HA -0.06 0.20 0.87 -0.75 4.29 4.54 1xgnB1 GLU 156 HB2 -0.03 0.06 -0.01 -0.04 2.09 2.06 1xgnB1 GLU 156 HB3 -0.03 -0.23 0.21 -0.04 1.99 1.89 1xgnB1 GLU 156 HG2 -0.04 0.01 0.08 -0.04 2.34 2.36 1xgnB1 GLU 156 HG3 -0.09 0.00 -0.33 -0.04 2.34 1.88 1xgnB1 ARG 157 H -0.06 0.18 0.12 -0.55 8.46 8.15 1xgnB1 ARG 157 HA -0.40 0.10 0.58 -0.75 4.34 3.87 1xgnB1 ARG 157 HB2 -0.18 -0.01 0.10 -0.04 1.90 1.77 1xgnB1 ARG 157 HB3 -0.05 0.01 0.16 -0.04 1.80 1.89 1xgnB1 ARG 157 HG2 -0.04 -0.01 -0.00 -0.04 1.67 1.57 1xgnB1 ARG 157 HG3 0.09 0.05 -0.13 -0.04 1.67 1.64 1xgnB1 ARG 157 HD2 -1.22 -0.01 -0.10 -0.04 3.22 1.84 1xgnB1 ARG 157 HD3 -0.80 -0.03 -0.02 -0.04 3.22 2.33 1xgnB1 TYR 158 H -0.31 0.48 0.20 -0.55 8.29 8.11 1xgnB1 TYR 158 HA -0.10 0.05 0.28 -0.75 4.56 4.04 1xgnB1 TYR 158 HB2 -0.06 0.07 -0.31 -0.04 3.06 2.71 1xgnB1 TYR 158 HB3 -0.02 -0.01 0.21 -0.04 2.98 3.11 1xgnB1 TYR 158 HD2 -0.08 -0.02 -0.04 -0.04 7.15 6.97 1xgnB1 TYR 158 HE2 0.01 0.14 0.01 -0.04 6.85 6.96 1xgnB1 LYS 159 H -0.01 0.15 -0.76 -0.55 8.42 7.24 1xgnB1 LYS 159 HA 0.07 0.21 0.61 -0.75 4.32 4.46 1xgnB1 LYS 159 HB2 0.01 -0.15 -0.17 -0.04 1.87 1.52 1xgnB1 LYS 159 HB3 0.03 -0.05 -0.18 -0.04 1.79 1.55 1xgnB1 LYS 159 HG2 0.06 0.25 -0.24 -0.04 1.46 1.48 1xgnB1 LYS 159 HG3 0.02 -0.05 -0.09 -0.04 1.46 1.30 1xgnB1 LYS 159 HD2 0.03 -0.04 -0.09 -0.04 1.69 1.55 1xgnB1 LYS 159 HD3 0.05 0.05 0.01 -0.04 1.68 1.74 1xgnB1 LYS 159 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.95 1xgnB1 LYS 159 HE3 0.03 0.04 0.01 -0.04 2.99 3.03 1xgnB1 LEU 160 H 0.09 0.30 -0.02 -0.55 8.37 8.20 1xgnB1 LEU 160 HA 0.11 0.02 0.36 -0.75 4.35 4.09 1xgnB1 LEU 160 HB2 0.13 0.10 0.08 -0.04 1.64 1.91 1xgnB1 LEU 160 HB3 0.10 -0.00 0.03 -0.04 1.64 1.73 1xgnB1 LEU 160 HG 0.25 -0.02 -0.18 -0.04 1.64 1.66 1xgnB1 LEU 160 HD13 0.31 0.00 -0.07 -0.04 0.93 1.13 1xgnB1 LEU 160 HD23 -0.13 0.02 -0.11 -0.04 0.89 0.63 1xgnB1 HIS 161 H 0.18 0.14 -0.22 -0.55 8.41 7.96 1xgnB1 HIS 161 HA 0.21 0.24 0.84 -0.75 4.63 5.17 1xgnB1 HIS 161 HB2 -0.03 0.02 -0.13 -0.04 3.26 3.08 1xgnB1 HIS 161 HB3 0.02 0.02 0.14 -0.04 3.20 3.34 1xgnB1 HIS 161 HD2 -0.19 0.04 -0.10 -0.04 6.97 6.67 1xgnB1 HIS 161 HE1 0.02 -0.09 -0.17 -0.04 7.75 7.47 1xgnB1 ALA 162 H -0.03 0.97 0.09 -0.55 8.40 8.88 1xgnB1 ALA 162 HA 0.05 0.11 0.34 -0.75 4.34 4.08 1xgnB1 ALA 162 HB3 -0.06 -0.01 -0.07 -0.04 1.41 1.22 1xgnB1 GLY 163 H 0.42 0.02 -0.45 -0.55 8.43 7.87 1xgnB1 GLY 163 HA2 0.13 0.01 0.21 -0.51 4.01 3.86 1xgnB1 GLY 163 HA3 0.06 0.21 0.70 -0.51 4.01 4.47 1xgnB1 ILE 164 H 0.10 0.09 -0.04 -0.55 8.25 7.84 1xgnB1 ILE 164 HA 0.05 0.08 0.50 -0.75 4.18 4.06 1xgnB1 ILE 164 HB -0.10 -0.06 -0.11 -0.04 1.89 1.58 1xgnB1 ILE 164 HG12 -0.07 -0.08 0.06 -0.04 1.49 1.35 1xgnB1 ILE 164 HG13 0.01 0.58 0.30 -0.04 1.21 2.05 1xgnB1 ILE 164 HG23 -0.13 -0.01 -0.21 -0.04 0.93 0.53 1xgnB1 ILE 164 HD13 -0.15 -0.01 -0.11 -0.04 0.88 0.57 1xgnB1 SER 165 H 0.09 0.16 0.09 -0.55 8.46 8.26 1xgnB1 SER 165 HA 0.07 0.25 0.75 -0.75 4.49 4.81 1xgnB1 SER 165 HB2 0.09 -0.05 -0.04 -0.04 3.95 3.91 1xgnB1 SER 165 HB3 0.11 0.12 -0.11 -0.04 3.93 4.01 1xgnB1 ILE 166 H 0.10 0.21 -0.38 -0.55 8.25 7.64 1xgnB1 ILE 166 HA 0.02 0.17 0.74 -0.75 4.18 4.36 1xgnB1 ILE 166 HB 0.08 -0.06 0.19 -0.04 1.89 2.06 1xgnB1 ILE 166 HG12 -0.11 0.04 -0.23 -0.04 1.49 1.15 1xgnB1 ILE 166 HG13 0.21 -0.04 -0.29 -0.04 1.21 1.05 1xgnB1 ILE 166 HG23 -0.00 0.02 -0.07 -0.04 0.93 0.84 1xgnB1 ILE 166 HD13 -0.27 0.01 -0.16 -0.04 0.88 0.42 1xgnB1 PRO 167 HA 0.06 0.07 0.47 -0.51 4.44 4.53 1xgnB1 PRO 167 HB2 0.02 0.04 -0.04 -0.04 2.28 2.26 1xgnB1 PRO 167 HB3 0.03 0.05 0.01 -0.04 2.02 2.07 1xgnB1 PRO 167 HG2 -0.00 0.07 0.10 -0.04 2.03 2.16 1xgnB1 PRO 167 HG3 -0.01 -0.00 0.04 -0.04 2.03 2.02 1xgnB1 PRO 167 HD2 0.02 0.09 0.19 -0.04 3.68 3.94 1xgnB1 PRO 167 HD3 0.04 0.16 -0.27 -0.04 3.65 3.55 1xgnB1 ASN 168 H 0.07 0.32 0.15 -0.55 8.53 8.52 1xgnB1 ASN 168 HA 0.06 0.12 0.45 -0.75 4.76 4.64 1xgnB1 ASN 168 HB2 0.09 0.09 0.16 -0.04 2.88 3.18 1xgnB1 ASN 168 HB3 0.08 -0.00 0.17 -0.04 2.79 2.99 1xgnB1 ASN 168 HD21 0.30 0.26 -0.02 -0.04 7.03 7.52 1xgnB1 ASN 168 HD22 0.21 0.17 0.17 -0.04 7.74 8.24 1xgnB1 ILE 169 H 0.04 0.42 -0.83 -0.55 8.25 7.33 1xgnB1 ILE 169 HA 0.06 0.11 0.56 -0.75 4.18 4.15 1xgnB1 ILE 169 HB 0.02 -0.04 -0.23 -0.04 1.89 1.60 1xgnB1 ILE 169 HG12 0.04 0.02 -0.46 -0.04 1.49 1.05 1xgnB1 ILE 169 HG13 0.03 -0.03 -0.11 -0.04 1.21 1.06 1xgnB1 ILE 169 HG23 0.01 -0.03 -0.32 -0.04 0.93 0.54 1xgnB1 ILE 169 HD13 0.05 0.05 0.17 -0.04 0.88 1.10 1xgnB1 TYR 170 H 0.14 0.18 0.03 -0.55 8.29 8.09 1xgnB1 TYR 170 HA -0.02 0.16 0.92 -0.75 4.56 4.86 1xgnB1 TYR 170 HB2 -0.01 -0.01 0.08 -0.04 3.06 3.07 1xgnB1 TYR 170 HB3 -0.01 0.00 0.14 -0.04 2.98 3.07 1xgnB1 TYR 170 HD2 -0.02 0.07 -0.07 -0.04 7.15 7.09 1xgnB1 TYR 170 HE2 -0.02 -0.01 -0.13 -0.04 6.85 6.65 1xgnB1 ARG 171 H -0.54 0.30 0.24 -0.55 8.46 7.91 1xgnB1 ARG 171 HA -0.42 0.23 0.77 -0.75 4.34 4.16 1xgnB1 ARG 171 HB2 -0.42 -0.07 0.06 -0.04 1.90 1.42 1xgnB1 ARG 171 HB3 -0.56 -0.02 0.03 -0.04 1.80 1.21 1xgnB1 ARG 171 HG2 -0.13 0.12 -0.24 -0.04 1.67 1.38 1xgnB1 ARG 171 HG3 -0.14 0.04 -0.38 -0.04 1.67 1.15 1xgnB1 ARG 171 HD2 -0.03 -0.00 -0.06 -0.04 3.22 3.09 1xgnB1 ARG 171 HD3 -0.02 0.05 -0.11 -0.04 3.22 3.11 1xgnB1 PRO 172 HA -0.27 0.11 0.41 -0.51 4.44 4.18 1xgnB1 PRO 172 HB2 -0.02 0.05 0.01 -0.04 2.28 2.28 1xgnB1 PRO 172 HB3 0.00 0.05 0.09 -0.04 2.02 2.11 1xgnB1 PRO 172 HG2 -0.07 0.01 0.04 -0.04 2.03 1.98 1xgnB1 PRO 172 HG3 -0.02 0.07 0.05 -0.04 2.03 2.10 1xgnB1 PRO 172 HD2 -0.28 0.12 0.23 -0.04 3.68 3.71 1xgnB1 PRO 172 HD3 -0.22 0.19 0.09 -0.04 3.65 3.68 1xgnB1 HIS 173 H -0.89 0.09 -0.28 -0.55 8.41 6.78 1xgnB1 HIS 173 HA -0.02 0.31 1.04 -0.75 4.63 5.20 1xgnB1 HIS 173 HB2 -0.01 0.01 0.13 -0.04 3.26 3.36 1xgnB1 HIS 173 HB3 -0.02 0.03 -0.02 -0.04 3.20 3.15 1xgnB1 HIS 173 HD2 -0.02 0.00 -0.30 -0.04 6.97 6.61 1xgnB1 HIS 173 HE1 -0.03 0.03 -0.03 -0.04 7.75 7.68 1xgnB1 ASP 174 H -0.28 0.27 -0.19 -0.55 8.40 7.65 1xgnB1 ASP 174 HA 0.07 0.12 0.63 -0.75 4.63 4.69 1xgnB1 ASP 174 HB2 -0.14 0.10 0.27 -0.04 2.71 2.89 1xgnB1 ASP 174 HB3 -0.02 -0.03 0.21 -0.04 2.70 2.82 1xgnB1 ASN 175 H 0.08 0.64 -0.25 -0.55 8.53 8.45 1xgnB1 ASN 175 HA 0.04 0.15 0.87 -0.75 4.76 5.07 1xgnB1 ASN 175 HB2 0.03 -0.01 0.18 -0.04 2.88 3.04 1xgnB1 ASN 175 HB3 0.03 0.04 -0.06 -0.04 2.79 2.76 1xgnB1 ASN 175 HD21 0.07 -0.01 0.09 -0.04 7.03 7.14 1xgnB1 ASN 175 HD22 0.05 0.07 0.06 -0.04 7.74 7.87 1xgnB1 TYR 176 H 0.18 0.07 -0.25 -0.55 8.29 7.74 1xgnB1 TYR 176 HA 0.03 0.12 0.62 -0.75 4.56 4.58 1xgnB1 TYR 176 HB2 0.06 0.03 0.07 -0.04 3.06 3.17 1xgnB1 TYR 176 HB3 0.03 -0.05 0.01 -0.04 2.98 2.92 1xgnB1 TYR 176 HD2 0.03 -0.05 -0.37 -0.04 7.15 6.71 1xgnB1 TYR 176 HE2 0.10 -0.05 -0.16 -0.04 6.85 6.70 1xgnB1 VAL 177 H -0.66 0.19 0.11 -0.55 8.24 7.33 1xgnB1 VAL 177 HA -0.01 0.26 0.87 -0.75 4.13 4.50 1xgnB1 VAL 177 HB -0.08 0.03 -0.17 -0.04 2.12 1.86 1xgnB1 VAL 177 HG13 -0.22 -0.01 0.08 -0.04 0.97 0.78 1xgnB1 VAL 177 HG23 -0.05 0.05 -0.26 -0.04 0.95 0.65 1xgnB1 LEU 178 H 0.03 0.69 0.23 -0.55 8.37 8.77 1xgnB1 LEU 178 HA 0.22 0.00 0.39 -0.75 4.35 4.21 1xgnB1 LEU 178 HB2 -0.01 0.08 0.21 -0.04 1.64 1.88 1xgnB1 LEU 178 HB3 0.01 -0.02 -0.13 -0.04 1.64 1.46 1xgnB1 LEU 178 HG -0.12 -0.00 -0.00 -0.04 1.64 1.48 1xgnB1 LEU 178 HD13 -0.11 -0.01 -0.06 -0.04 0.93 0.71 1xgnB1 LEU 178 HD23 -0.43 -0.01 -0.11 -0.04 0.89 0.30 1xgnB1 LYS 179 H 0.18 0.21 0.20 -0.55 8.42 8.46 1xgnB1 LYS 179 HA 0.04 0.05 0.62 -0.75 4.32 4.27 1xgnB1 LYS 179 HB2 0.10 0.02 0.02 -0.04 1.87 1.97 1xgnB1 LYS 179 HB3 0.04 -0.03 0.13 -0.04 1.79 1.90 1xgnB1 LYS 179 HG2 -0.02 -0.04 0.02 -0.04 1.46 1.37 1xgnB1 LYS 179 HG3 -0.05 0.23 -0.67 -0.04 1.46 0.93 1xgnB1 LYS 179 HD2 -0.02 -0.04 0.01 -0.04 1.69 1.60 1xgnB1 LYS 179 HD3 -0.14 -0.00 -0.00 -0.04 1.68 1.49 1xgnB1 LYS 179 HE2 0.08 0.03 -0.01 -0.04 2.99 3.05 1xgnB1 LYS 179 HE3 0.11 0.00 -0.02 -0.04 2.99 3.05 1xgnB1 GLU 180 H 0.04 0.10 0.10 -0.55 8.60 8.30 1xgnB1 GLU 180 HA 0.05 0.35 0.40 -0.75 4.29 4.33 1xgnB1 GLU 180 HB2 0.04 0.02 0.12 -0.04 2.09 2.22 1xgnB1 GLU 180 HB3 0.04 0.01 0.13 -0.04 1.99 2.12 1xgnB1 GLU 180 HG2 0.03 -0.11 0.06 -0.04 2.34 2.27 1xgnB1 GLU 180 HG3 0.03 -0.03 0.08 -0.04 2.34 2.38 1xgnB1 GLY 181 H 0.06 0.40 0.30 -0.55 8.43 8.65 1xgnB1 GLY 181 HA2 0.06 -0.04 0.39 -0.51 4.01 3.91 1xgnB1 GLY 181 HA3 0.07 0.12 0.55 -0.51 4.01 4.24 1xgnB1 ASP 182 H 0.14 0.49 -0.43 -0.55 8.40 8.05 1xgnB1 ASP 182 HA 0.11 0.08 0.54 -0.75 4.63 4.61 1xgnB1 ASP 182 HB2 0.31 0.07 0.20 -0.04 2.71 3.25 1xgnB1 ASP 182 HB3 0.82 -0.00 -0.06 -0.04 2.70 3.42 1xgnB1 VAL 183 H -0.08 0.30 0.35 -0.55 8.24 8.26 1xgnB1 VAL 183 HA 0.10 0.13 1.05 -0.75 4.13 4.67 1xgnB1 VAL 183 HB 0.04 -0.10 0.19 -0.04 2.12 2.22 1xgnB1 VAL 183 HG13 -0.02 0.11 0.21 -0.04 0.97 1.23 1xgnB1 VAL 183 HG23 -0.01 0.07 0.09 -0.04 0.95 1.06 1xgnB1 PHE 184 H 0.18 0.35 0.23 -0.55 8.34 8.55 1xgnB1 PHE 184 HA -0.12 0.16 1.06 -0.75 4.62 4.97 1xgnB1 PHE 184 HB2 -0.02 -0.04 -0.14 -0.04 3.15 2.90 1xgnB1 PHE 184 HB3 -0.06 0.02 -0.09 -0.04 3.06 2.89 1xgnB1 PHE 184 HD2 -0.05 -0.02 -0.48 -0.04 7.28 6.69 1xgnB1 PHE 184 HE2 -0.09 -0.03 -0.19 -0.04 7.38 7.03 1xgnB1 PHE 184 HZ -0.41 -0.00 -0.13 -0.04 7.32 6.74 1xgnB1 ALA 185 H -0.01 0.47 0.32 -0.55 8.40 8.63 1xgnB1 ALA 185 HA 0.04 0.31 1.02 -0.75 4.34 4.95 1xgnB1 ALA 185 HB3 -0.23 -0.01 0.02 -0.04 1.41 1.15 1xgnB1 ILE 186 H 0.09 0.59 0.30 -0.55 8.25 8.69 1xgnB1 ILE 186 HA 0.09 0.08 0.94 -0.75 4.18 4.53 1xgnB1 ILE 186 HB 0.08 0.02 0.26 -0.04 1.89 2.21 1xgnB1 ILE 186 HG12 0.08 -0.02 -0.11 -0.04 1.49 1.40 1xgnB1 ILE 186 HG13 0.05 0.03 -0.02 -0.04 1.21 1.22 1xgnB1 ILE 186 HG23 0.05 0.02 -0.00 -0.04 0.93 0.96 1xgnB1 ILE 186 HD13 0.02 0.01 -0.11 -0.04 0.88 0.76 1xgnB1 GLU 187 H 0.11 0.11 -0.04 -0.55 8.60 8.24 1xgnB1 GLU 187 HA -0.03 0.49 1.06 -0.75 4.29 5.06 1xgnB1 GLU 187 HB2 -0.09 0.01 -0.16 -0.04 2.09 1.82 1xgnB1 GLU 187 HB3 0.08 -0.05 -0.31 -0.04 1.99 1.67 1xgnB1 GLU 187 HG2 0.22 -0.07 -0.30 -0.04 2.34 2.16 1xgnB1 GLU 187 HG3 0.47 -0.02 -0.18 -0.04 2.34 2.57 1xgnB1 PRO 188 HA 0.08 0.01 0.47 -0.51 4.44 4.49 1xgnB1 PRO 188 HB2 0.02 0.03 -0.03 -0.04 2.28 2.26 1xgnB1 PRO 188 HB3 0.04 0.01 0.02 -0.04 2.02 2.04 1xgnB1 PRO 188 HG2 -0.00 -0.06 0.13 -0.04 2.03 2.06 1xgnB1 PRO 188 HG3 0.02 0.04 -0.00 -0.04 2.03 2.04 1xgnB1 PRO 188 HD2 -0.01 0.46 0.06 -0.04 3.68 4.15 1xgnB1 PRO 188 HD3 0.03 0.01 -0.13 -0.04 3.65 3.52 1xgnB1 PHE 189 H 0.23 0.21 0.27 -0.55 8.34 8.50 1xgnB1 PHE 189 HA -0.01 0.34 1.01 -0.75 4.62 5.21 1xgnB1 PHE 189 HB2 -0.02 -0.04 0.15 -0.04 3.15 3.20 1xgnB1 PHE 189 HB3 -0.04 -0.04 -0.07 -0.04 3.06 2.87 1xgnB1 PHE 189 HD2 -0.04 0.02 -0.17 -0.04 7.28 7.06 1xgnB1 PHE 189 HE2 -0.06 0.09 -0.21 -0.04 7.38 7.16 1xgnB1 PHE 189 HZ -0.08 -0.04 -0.23 -0.04 7.32 6.93 1xgnB1 ALA 190 H 0.04 0.63 0.32 -0.55 8.40 8.84 1xgnB1 ALA 190 HA 0.06 0.19 0.94 -0.75 4.34 4.77 1xgnB1 ALA 190 HB3 -0.01 -0.00 -0.11 -0.04 1.41 1.25 1xgnB1 THR 191 H 0.03 1.05 0.34 -0.55 8.28 9.16 1xgnB1 THR 191 HA -0.09 0.34 0.99 -0.75 4.39 4.88 1xgnB1 THR 191 HB -0.01 0.02 -0.20 -0.04 4.32 4.09 1xgnB1 THR 191 HG23 0.02 0.02 -0.30 -0.04 1.22 0.91 1xgnB1 ILE 192 H -0.04 0.27 0.16 -0.55 8.25 8.09 1xgnB1 ILE 192 HA 0.14 0.24 0.87 -0.75 4.18 4.67 1xgnB1 ILE 192 HB 0.07 0.06 0.20 -0.04 1.89 2.18 1xgnB1 ILE 192 HG12 -0.07 0.09 0.18 -0.04 1.49 1.65 1xgnB1 ILE 192 HG13 -0.01 0.02 -0.13 -0.04 1.21 1.05 1xgnB1 ILE 192 HG23 0.06 0.02 -0.08 -0.04 0.93 0.88 1xgnB1 ILE 192 HD13 -0.07 -0.02 0.07 -0.04 0.88 0.83 1xgnB1 GLY 193 H 0.00 -0.02 -0.16 -0.55 8.43 7.70 1xgnB1 GLY 193 HA2 0.01 0.29 0.75 -0.51 4.01 4.54 1xgnB1 GLY 193 HA3 -0.01 -0.20 0.34 -0.51 4.01 3.64 1xgnB1 ALA 194 H -0.00 0.00 0.11 -0.55 8.40 7.96 1xgnB1 ALA 194 HA 0.01 0.20 0.29 -0.75 4.34 4.08 1xgnB1 ALA 194 HB3 -0.00 0.00 0.08 -0.04 1.41 1.44 1xgnB1 GLY 195 H 0.00 -0.10 -0.35 -0.55 8.43 7.43 1xgnB1 GLY 195 HA2 0.02 0.13 0.10 -0.51 4.01 3.75 1xgnB1 GLY 195 HA3 0.02 0.35 0.97 -0.51 4.01 4.84 1xgnB1 GLN 196 H -0.01 0.03 -0.09 -0.55 8.47 7.85 1xgnB1 GLN 196 HA -0.04 0.10 0.64 -0.75 4.36 4.31 1xgnB1 GLN 196 HB2 -0.03 0.00 0.13 -0.04 2.15 2.21 1xgnB1 GLN 196 HB3 -0.02 0.09 -0.16 -0.04 2.02 1.89 1xgnB1 GLN 196 HG2 -0.02 -0.11 -0.08 -0.04 2.40 2.15 1xgnB1 GLN 196 HG3 -0.03 0.09 -0.28 -0.04 2.39 2.13 1xgnB1 GLN 196 HE21 -0.01 0.01 -0.04 -0.04 6.97 6.89 1xgnB1 GLN 196 HE22 -0.02 0.01 -0.08 -0.04 7.69 7.56 1xgnB1 VAL 197 H -0.08 0.12 0.10 -0.55 8.24 7.83 1xgnB1 VAL 197 HA -0.07 0.32 0.79 -0.75 4.13 4.42 1xgnB1 VAL 197 HB -0.15 -0.04 -0.04 -0.04 2.12 1.86 1xgnB1 VAL 197 HG13 -0.14 0.01 -0.21 -0.04 0.97 0.59 1xgnB1 VAL 197 HG23 -0.16 -0.01 -0.31 -0.04 0.95 0.43 1xgnB1 ILE 198 H -0.06 0.59 0.36 -0.55 8.25 8.60 1xgnB1 ILE 198 HA -0.05 0.13 0.76 -0.75 4.18 4.27 1xgnB1 ILE 198 HB -0.03 -0.05 -0.15 -0.04 1.89 1.62 1xgnB1 ILE 198 HG12 -0.03 0.16 0.01 -0.04 1.49 1.59 1xgnB1 ILE 198 HG13 -0.03 -0.01 0.11 -0.04 1.21 1.24 1xgnB1 ILE 198 HG23 -0.03 0.03 -0.18 -0.04 0.93 0.71 1xgnB1 ILE 198 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.78 1xgnB1 GLU 199 H -0.04 0.11 0.13 -0.55 8.60 8.25 1xgnB1 GLU 199 HA -0.04 0.32 0.92 -0.75 4.29 4.73 1xgnB1 GLU 199 HB2 -0.05 0.04 -0.08 -0.04 2.09 1.96 1xgnB1 GLU 199 HB3 -0.03 0.05 0.03 -0.04 1.99 2.00 1xgnB1 GLU 199 HG2 -0.04 -0.07 0.11 -0.04 2.34 2.29 1xgnB1 GLU 199 HG3 -0.05 0.01 -0.02 -0.04 2.34 2.23 1xgnB1 VAL 200 H -0.04 0.91 0.24 -0.55 8.24 8.79 1xgnB1 VAL 200 HA -0.05 0.13 0.80 -0.75 4.13 4.27 1xgnB1 VAL 200 HB -0.03 0.08 0.05 -0.04 2.12 2.18 1xgnB1 VAL 200 HG13 -0.03 -0.02 -0.26 -0.04 0.97 0.62 1xgnB1 VAL 200 HG23 -0.02 -0.01 -0.25 -0.04 0.95 0.63 1xgnB1 PRO 201 HA -0.11 -0.04 0.48 -0.51 4.44 4.26 1xgnB1 PRO 201 HB2 -0.08 0.00 -0.06 -0.04 2.28 2.10 1xgnB1 PRO 201 HB3 -0.08 0.02 0.07 -0.04 2.02 1.99 1xgnB1 PRO 201 HG2 -0.04 0.04 0.04 -0.04 2.03 2.03 1xgnB1 PRO 201 HG3 -0.04 0.03 0.04 -0.04 2.03 2.02 1xgnB1 PRO 201 HD2 -0.04 0.10 0.21 -0.04 3.68 3.91 1xgnB1 PRO 201 HD3 -0.05 0.14 0.14 -0.04 3.65 3.84 1xgnB1 PRO 202 HA -0.16 0.04 0.39 -0.51 4.44 4.20 1xgnB1 PRO 202 HB2 -0.30 0.04 -0.07 -0.04 2.28 1.90 1xgnB1 PRO 202 HB3 -0.21 0.03 0.03 -0.04 2.02 1.83 1xgnB1 PRO 202 HG2 -0.29 -0.02 -0.12 -0.04 2.03 1.55 1xgnB1 PRO 202 HG3 -0.27 0.02 0.02 -0.04 2.03 1.75 1xgnB1 PRO 202 HD2 -0.11 0.06 0.15 -0.04 3.68 3.74 1xgnB1 PRO 202 HD3 -0.08 0.12 0.35 -0.04 3.65 4.00 1xgnB1 THR 203 H -0.24 0.18 0.07 -0.55 8.28 7.74 1xgnB1 THR 203 HA -0.29 0.24 1.07 -0.75 4.39 4.66 1xgnB1 THR 203 HB -0.34 0.09 -0.16 -0.04 4.32 3.88 1xgnB1 THR 203 HG23 -0.17 0.00 -0.03 -0.04 1.22 0.97 1xgnB1 LEU 204 H -0.31 0.36 0.18 -0.55 8.37 8.04 1xgnB1 LEU 204 HA -0.26 0.07 0.79 -0.75 4.35 4.21 1xgnB1 LEU 204 HB2 -0.27 0.07 0.12 -0.04 1.64 1.53 1xgnB1 LEU 204 HB3 -0.15 -0.05 0.25 -0.04 1.64 1.65 1xgnB1 LEU 204 HG -0.37 0.23 0.13 -0.04 1.64 1.59 1xgnB1 LEU 204 HD13 -0.37 -0.05 -0.16 -0.04 0.93 0.31 1xgnB1 LEU 204 HD23 -0.42 0.01 0.06 -0.04 0.89 0.50 1xgnB1 ILE 205 H -0.52 0.22 -0.08 -0.55 8.25 7.32 1xgnB1 ILE 205 HA -0.41 0.19 1.10 -0.75 4.18 4.30 1xgnB1 ILE 205 HB -0.42 0.11 0.04 -0.04 1.89 1.58 1xgnB1 ILE 205 HG12 -0.32 0.02 -0.26 -0.04 1.49 0.89 1xgnB1 ILE 205 HG13 -0.30 -0.21 -0.52 -0.04 1.21 0.14 1xgnB1 ILE 205 HG23 -0.40 0.04 -0.11 -0.04 0.93 0.42 1xgnB1 ILE 205 HD13 -0.30 0.02 -0.27 -0.04 0.88 0.28 1xgnB1 TYR 206 H -0.64 0.67 0.33 -0.55 8.29 8.11 1xgnB1 TYR 206 HA -0.23 0.25 0.88 -0.75 4.56 4.71 1xgnB1 TYR 206 HB2 -1.14 -0.04 -0.18 -0.04 3.06 1.65 1xgnB1 TYR 206 HB3 -0.25 -0.00 -0.15 -0.04 2.98 2.53 1xgnB1 TYR 206 HD2 -0.16 0.01 -0.45 -0.04 7.15 6.51 1xgnB1 TYR 206 HE2 -0.10 -0.03 -0.18 -0.04 6.85 6.50 1xgnB1 MET 207 H 0.11 0.54 0.26 -0.55 8.47 8.82 1xgnB1 MET 207 HA 0.23 0.22 0.85 -0.75 4.52 5.06 1xgnB1 MET 207 HB2 0.30 -0.05 -0.21 -0.04 2.15 2.15 1xgnB1 MET 207 HB3 0.24 -0.09 -0.00 -0.04 2.03 2.14 1xgnB1 MET 207 HG2 0.19 0.38 -0.27 -0.04 2.63 2.90 1xgnB1 MET 207 HG3 0.24 0.04 -0.41 -0.04 2.56 2.39 1xgnB1 MET 207 HE3 0.10 0.00 0.01 -0.04 2.10 2.17 1xgnB1 TYR 208 H 0.59 0.28 0.02 -0.55 8.29 8.63 1xgnB1 TYR 208 HA 0.21 0.06 0.60 -0.75 4.56 4.67 1xgnB1 TYR 208 HB2 0.20 -0.08 -0.03 -0.04 3.06 3.11 1xgnB1 TYR 208 HB3 0.20 0.19 -0.04 -0.04 2.98 3.28 1xgnB1 TYR 208 HD2 0.08 0.02 -0.20 -0.04 7.15 7.01 1xgnB1 TYR 208 HE2 0.02 0.01 -0.26 -0.04 6.85 6.58 1xgnB1 VAL 209 H -0.42 0.67 0.31 -0.55 8.24 8.26 1xgnB1 VAL 209 HA -0.25 0.19 0.82 -0.75 4.13 4.13 1xgnB1 VAL 209 HB -0.13 -0.04 -0.05 -0.04 2.12 1.85 1xgnB1 VAL 209 HG13 -0.01 0.01 -0.33 -0.04 0.97 0.60 1xgnB1 VAL 209 HG23 -0.09 0.01 -0.39 -0.04 0.95 0.43 1xgnB1 ARG 210 H -0.48 0.31 0.28 -0.55 8.46 8.02 1xgnB1 ARG 210 HA -0.31 0.02 0.50 -0.75 4.34 3.80 1xgnB1 ARG 210 HB2 -0.07 -0.05 0.15 -0.04 1.90 1.88 1xgnB1 ARG 210 HB3 -0.14 0.07 -0.28 -0.04 1.80 1.41 1xgnB1 ARG 210 HG2 -0.07 0.22 0.09 -0.04 1.67 1.86 1xgnB1 ARG 210 HG3 -0.03 0.05 -0.32 -0.04 1.67 1.32 1xgnB1 ARG 210 HD2 -0.04 -0.07 -0.02 -0.04 3.22 3.05 1xgnB1 ARG 210 HD3 -0.05 -0.05 -0.05 -0.04 3.22 3.03 1xgnB1 ASP 211 H 0.08 0.11 0.15 -0.55 8.40 8.20 1xgnB1 ASP 211 HA 0.18 0.06 0.61 -0.75 4.63 4.73 1xgnB1 ASP 211 HB2 0.08 -0.02 0.12 -0.04 2.71 2.85 1xgnB1 ASP 211 HB3 0.07 0.02 -0.06 -0.04 2.70 2.69 1xgnB1 VAL 212 H 0.06 0.24 0.23 -0.55 8.24 8.22 1xgnB1 VAL 212 HA 0.02 0.16 0.70 -0.75 4.13 4.26 1xgnB1 VAL 212 HB 0.01 0.01 0.01 -0.04 2.12 2.11 1xgnB1 VAL 212 HG13 0.01 0.08 -0.33 -0.04 0.97 0.69 1xgnB1 VAL 212 HG23 0.03 -0.01 -0.26 -0.04 0.95 0.67 1xgnB1 PRO 213 HA 0.02 0.10 0.70 -0.51 4.44 4.75 1xgnB1 PRO 213 HB2 0.01 0.01 0.04 -0.04 2.28 2.30 1xgnB1 PRO 213 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 1xgnB1 PRO 213 HG2 0.01 0.01 0.19 -0.04 2.03 2.20 1xgnB1 PRO 213 HG3 0.01 0.03 0.09 -0.04 2.03 2.11 1xgnB1 PRO 213 HD2 0.01 0.15 0.18 -0.04 3.68 3.98 1xgnB1 PRO 213 HD3 0.01 0.13 0.10 -0.04 3.65 3.85 1xgnB1 VAL 214 H 0.02 0.27 0.14 -0.55 8.24 8.12 1xgnB1 VAL 214 HA 0.01 0.11 0.71 -0.75 4.13 4.20 1xgnB1 VAL 214 HB 0.02 0.08 -0.07 -0.04 2.12 2.10 1xgnB1 VAL 214 HG13 0.02 0.06 -0.01 -0.04 0.97 1.00 1xgnB1 VAL 214 HG23 0.02 -0.03 -0.23 -0.04 0.95 0.66 1xgnB1 ARG 215 H 0.01 0.12 0.09 -0.55 8.46 8.13 1xgnB1 ARG 215 HA 0.01 0.20 0.60 -0.75 4.34 4.40 1xgnB1 ARG 215 HB2 0.01 -0.01 0.12 -0.04 1.90 1.98 1xgnB1 ARG 215 HB3 0.01 -0.03 -0.06 -0.04 1.80 1.69 1xgnB1 ARG 215 HG2 0.01 0.05 -0.07 -0.04 1.67 1.62 1xgnB1 ARG 215 HG3 0.01 -0.00 -0.01 -0.04 1.67 1.63 1xgnB1 ARG 215 HD2 0.01 -0.04 0.02 -0.04 3.22 3.16 1xgnB1 ARG 215 HD3 0.01 0.06 0.05 -0.04 3.22 3.30 1xgnB1 VAL 216 H 0.02 -0.00 -0.04 -0.55 8.24 7.66 1xgnB1 VAL 216 HA 0.02 0.13 0.40 -0.75 4.13 3.92 1xgnB1 VAL 216 HB 0.02 -0.01 0.11 -0.04 2.12 2.20 1xgnB1 VAL 216 HG13 0.01 0.03 0.04 -0.04 0.97 1.01 1xgnB1 VAL 216 HG23 0.03 -0.02 -0.16 -0.04 0.95 0.76 1xgnB1 ALA 217 H 0.03 0.11 0.16 -0.55 8.40 8.15 1xgnB1 ALA 217 HA 0.04 0.19 0.42 -0.75 4.34 4.24 1xgnB1 ALA 217 HB3 0.02 0.00 0.12 -0.04 1.41 1.51 1xgnB1 GLN 218 H 0.06 0.07 0.02 -0.55 8.47 8.07 1xgnB1 GLN 218 HA 0.26 0.14 0.47 -0.75 4.36 4.47 1xgnB1 GLN 218 HB2 0.07 -0.05 0.15 -0.04 2.15 2.28 1xgnB1 GLN 218 HB3 0.10 0.05 -0.01 -0.04 2.02 2.11 1xgnB1 GLN 218 HG2 0.08 0.01 0.01 -0.04 2.40 2.47 1xgnB1 GLN 218 HG3 0.18 0.08 -0.00 -0.04 2.39 2.61 1xgnB1 GLN 218 HE21 -0.02 0.03 -0.02 -0.04 6.97 6.92 1xgnB1 GLN 218 HE22 0.04 0.07 -0.00 -0.04 7.69 7.76 1xgnB1 ALA 219 H 0.05 0.07 -0.08 -0.55 8.40 7.90 1xgnB1 ALA 219 HA -0.01 0.06 0.30 -0.75 4.34 3.93 1xgnB1 ALA 219 HB3 0.01 0.02 0.07 -0.04 1.41 1.48 1xgnB1 ARG 220 H 0.05 0.17 -0.74 -0.55 8.46 7.39 1xgnB1 ARG 220 HA 0.03 0.01 0.27 -0.75 4.34 3.90 1xgnB1 ARG 220 HB2 0.05 0.34 0.08 -0.04 1.90 2.32 1xgnB1 ARG 220 HB3 0.09 0.12 0.20 -0.04 1.80 2.17 1xgnB1 ARG 220 HG2 0.05 -0.06 -0.05 -0.04 1.67 1.58 1xgnB1 ARG 220 HG3 0.03 -0.05 0.05 -0.04 1.67 1.66 1xgnB1 ARG 220 HD2 0.03 -0.05 0.02 -0.04 3.22 3.17 1xgnB1 ARG 220 HD3 0.03 0.20 -0.03 -0.04 3.22 3.38 1xgnB1 PHE 221 H 0.23 0.37 0.08 -0.55 8.34 8.47 1xgnB1 PHE 221 HA -0.02 0.04 0.51 -0.75 4.62 4.40 1xgnB1 PHE 221 HB2 -0.02 -0.01 0.09 -0.04 3.15 3.18 1xgnB1 PHE 221 HB3 -0.01 0.07 0.19 -0.04 3.06 3.27 1xgnB1 PHE 221 HD2 -0.02 -0.00 0.01 -0.04 7.28 7.23 1xgnB1 PHE 221 HE2 -0.01 -0.01 -0.04 -0.04 7.38 7.27 1xgnB1 PHE 221 HZ -0.01 0.05 -0.02 -0.04 7.32 7.31 1xgnB1 LEU 222 H -0.25 0.73 -0.06 -0.55 8.37 8.24 1xgnB1 LEU 222 HA -1.17 0.00 0.30 -0.75 4.35 2.72 1xgnB1 LEU 222 HB2 -0.22 -0.05 -0.09 -0.04 1.64 1.24 1xgnB1 LEU 222 HB3 -0.16 0.04 -0.05 -0.04 1.64 1.43 1xgnB1 LEU 222 HG -0.17 0.02 -0.18 -0.04 1.64 1.27 1xgnB1 LEU 222 HD13 -0.26 -0.00 -0.01 -0.04 0.93 0.61 1xgnB1 LEU 222 HD23 -0.03 -0.02 -0.17 -0.04 0.89 0.62 1xgnB1 LEU 223 H -0.15 0.73 -0.31 -0.55 8.37 8.10 1xgnB1 LEU 223 HA -0.08 -0.05 0.25 -0.75 4.35 3.72 1xgnB1 LEU 223 HB2 -0.02 0.05 0.11 -0.04 1.64 1.74 1xgnB1 LEU 223 HB3 -0.03 0.21 0.22 -0.04 1.64 1.99 1xgnB1 LEU 223 HG 0.06 -0.01 0.03 -0.04 1.64 1.68 1xgnB1 LEU 223 HD13 0.00 -0.02 -0.17 -0.04 0.93 0.70 1xgnB1 LEU 223 HD23 0.16 -0.01 -0.03 -0.04 0.89 0.97 1xgnB1 ALA 224 H -0.11 0.40 -0.02 -0.55 8.40 8.12 1xgnB1 ALA 224 HA -0.11 -0.04 0.31 -0.75 4.34 3.75 1xgnB1 ALA 224 HB3 -0.02 0.03 0.16 -0.04 1.41 1.54 1xgnB1 LYS 225 H -0.31 0.56 -0.22 -0.55 8.42 7.90 1xgnB1 LYS 225 HA -0.16 -0.02 0.43 -0.75 4.32 3.81 1xgnB1 LYS 225 HB2 -0.21 -0.03 0.07 -0.04 1.87 1.66 1xgnB1 LYS 225 HB3 -0.34 0.13 0.13 -0.04 1.79 1.67 1xgnB1 LYS 225 HG2 -0.22 0.02 -0.34 -0.04 1.46 0.88 1xgnB1 LYS 225 HG3 -0.17 -0.06 0.00 -0.04 1.46 1.20 1xgnB1 LYS 225 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.63 1xgnB1 LYS 225 HD3 -0.05 -0.01 -0.03 -0.04 1.68 1.55 1xgnB1 LYS 225 HE2 -0.02 0.03 -0.03 -0.04 2.99 2.93 1xgnB1 LYS 225 HE3 -0.06 -0.01 -0.01 -0.04 2.99 2.86 1xgnB1 ILE 226 H -0.25 0.57 0.06 -0.55 8.25 8.08 1xgnB1 ILE 226 HA -0.13 -0.01 0.42 -0.75 4.18 3.70 1xgnB1 ILE 226 HB -0.17 0.20 0.21 -0.04 1.89 2.09 1xgnB1 ILE 226 HG12 -0.78 -0.04 -0.05 -0.04 1.49 0.58 1xgnB1 ILE 226 HG13 -0.22 0.00 0.04 -0.04 1.21 0.98 1xgnB1 ILE 226 HG23 -0.08 -0.01 -0.16 -0.04 0.93 0.64 1xgnB1 ILE 226 HD13 -0.01 -0.03 -0.22 -0.04 0.88 0.58 1xgnB1 LYS 227 H -0.28 0.64 -0.18 -0.55 8.42 8.05 1xgnB1 LYS 227 HA -0.57 -0.03 0.24 -0.75 4.32 3.20 1xgnB1 LYS 227 HB2 -0.42 -0.00 -0.01 -0.04 1.87 1.39 1xgnB1 LYS 227 HB3 -0.24 0.24 0.13 -0.04 1.79 1.88 1xgnB1 LYS 227 HG2 -0.25 0.01 -0.12 -0.04 1.46 1.06 1xgnB1 LYS 227 HG3 -0.65 -0.04 -0.03 -0.04 1.46 0.70 1xgnB1 LYS 227 HD2 -0.16 -0.03 -0.06 -0.04 1.69 1.40 1xgnB1 LYS 227 HD3 -0.13 0.01 -0.02 -0.04 1.68 1.50 1xgnB1 LYS 227 HE2 -0.07 0.01 -0.04 -0.04 2.99 2.85 1xgnB1 LYS 227 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.87 1xgnB1 ARG 228 H -0.21 0.39 -0.17 -0.55 8.46 7.91 1xgnB1 ARG 228 HA -0.13 0.01 0.44 -0.75 4.34 3.90 1xgnB1 ARG 228 HB2 -0.12 0.03 0.14 -0.04 1.90 1.92 1xgnB1 ARG 228 HB3 -0.17 -0.02 0.25 -0.04 1.80 1.83 1xgnB1 ARG 228 HG2 -0.11 0.01 -0.15 -0.04 1.67 1.38 1xgnB1 ARG 228 HG3 -0.08 -0.03 0.00 -0.04 1.67 1.52 1xgnB1 ARG 228 HD2 -0.05 -0.04 -0.02 -0.04 3.22 3.06 1xgnB1 ARG 228 HD3 -0.06 -0.02 -0.01 -0.04 3.22 3.09 1xgnB1 GLU 229 H -0.35 0.69 0.19 -0.55 8.60 8.59 1xgnB1 GLU 229 HA -0.28 -0.01 0.43 -0.75 4.29 3.69 1xgnB1 GLU 229 HB2 -1.18 0.06 0.05 -0.04 2.09 0.98 1xgnB1 GLU 229 HB3 -0.91 -0.05 0.02 -0.04 1.99 1.01 1xgnB1 GLU 229 HG2 -0.27 -0.03 0.10 -0.04 2.34 2.10 1xgnB1 GLU 229 HG3 -0.30 -0.07 0.00 -0.04 2.34 1.93 1xgnB1 TYR 230 H -0.31 0.52 -0.19 -0.55 8.29 7.76 1xgnB1 TYR 230 HA 0.14 0.17 1.05 -0.75 4.56 5.17 1xgnB1 TYR 230 HB2 0.03 0.07 0.07 -0.04 3.06 3.19 1xgnB1 TYR 230 HB3 0.30 0.09 -0.08 -0.04 2.98 3.25 1xgnB1 TYR 230 HD2 -0.18 0.04 -0.06 -0.04 7.15 6.91 1xgnB1 TYR 230 HE2 -0.15 -0.04 -0.09 -0.04 6.85 6.52 1xgnB1 GLY 231 H 0.03 0.30 0.08 -0.55 8.43 8.30 1xgnB1 GLY 231 HA2 0.04 0.07 0.39 -0.51 4.01 4.00 1xgnB1 GLY 231 HA3 0.11 0.04 0.53 -0.51 4.01 4.19 1xgnB1 THR 232 H 0.15 0.10 0.14 -0.55 8.28 8.12 1xgnB1 THR 232 HA 0.27 0.09 0.20 -0.75 4.39 4.19 1xgnB1 THR 232 HB 0.13 0.00 0.25 -0.04 4.32 4.67 1xgnB1 THR 232 HG23 0.10 -0.02 0.07 -0.04 1.22 1.33 1xgnB1 LEU 233 H 0.28 0.33 -0.98 -0.55 8.37 7.45 1xgnB1 LEU 233 HA 0.18 0.14 1.05 -0.75 4.35 4.97 1xgnB1 LEU 233 HB2 0.24 0.09 -0.03 -0.04 1.64 1.90 1xgnB1 LEU 233 HB3 0.18 0.27 0.11 -0.04 1.64 2.16 1xgnB1 LEU 233 HG 0.16 -0.04 -0.17 -0.04 1.64 1.55 1xgnB1 LEU 233 HD13 -0.20 0.01 -0.03 -0.04 0.93 0.67 1xgnB1 LEU 233 HD23 0.10 -0.01 -0.44 -0.04 0.89 0.50 1xgnB1 PRO 234 HA 0.05 0.18 0.67 -0.51 4.44 4.83 1xgnB1 PRO 234 HB2 -0.01 -0.06 0.07 -0.04 2.28 2.25 1xgnB1 PRO 234 HB3 -0.20 -0.03 0.01 -0.04 2.02 1.77 1xgnB1 PRO 234 HG2 -0.11 -0.03 0.03 -0.04 2.03 1.88 1xgnB1 PRO 234 HG3 0.03 0.02 0.00 -0.04 2.03 2.05 1xgnB1 PRO 234 HD2 0.18 0.33 0.30 -0.04 3.68 4.45 1xgnB1 PRO 234 HD3 0.14 0.12 0.26 -0.04 3.65 4.12 1xgnB1 PHE 235 H -0.51 0.67 0.43 -0.55 8.34 8.37 1xgnB1 PHE 235 HA -0.80 0.15 0.77 -0.75 4.62 3.98 1xgnB1 PHE 235 HB2 -0.58 -0.08 0.06 -0.04 3.15 2.51 1xgnB1 PHE 235 HB3 -0.59 0.15 -0.11 -0.04 3.06 2.47 1xgnB1 PHE 235 HD2 -0.01 0.19 -0.16 -0.04 7.28 7.26 1xgnB1 PHE 235 HE2 0.14 -0.08 -0.25 -0.04 7.38 7.14 1xgnB1 PHE 235 HZ 0.09 -0.04 -0.25 -0.04 7.32 7.07 1xgnB1 ALA 236 H -1.44 0.12 0.14 -0.55 8.40 6.68 1xgnB1 ALA 236 HA -0.42 0.32 1.12 -0.75 4.34 4.60 1xgnB1 ALA 236 HB3 -0.76 -0.03 0.10 -0.04 1.41 0.68 1xgnB1 TYR 237 H 0.01 0.80 0.27 -0.55 8.29 8.82 1xgnB1 TYR 237 HA 0.14 0.08 0.26 -0.75 4.56 4.28 1xgnB1 TYR 237 HB2 0.02 0.10 0.07 -0.04 3.06 3.20 1xgnB1 TYR 237 HB3 -0.02 -0.05 0.22 -0.04 2.98 3.08 1xgnB1 TYR 237 HD2 0.07 0.01 -0.06 -0.04 7.15 7.12 1xgnB1 TYR 237 HE2 0.00 -0.01 -0.08 -0.04 6.85 6.71 1xgnB1 ARG 238 H 0.13 0.22 0.02 -0.55 8.46 8.28 1xgnB1 ARG 238 HA 0.11 -0.07 0.37 -0.75 4.34 4.00 1xgnB1 ARG 238 HB2 0.15 0.26 0.29 -0.04 1.90 2.56 1xgnB1 ARG 238 HB3 0.10 -0.01 0.11 -0.04 1.80 1.95 1xgnB1 ARG 238 HG2 0.25 0.05 -0.19 -0.04 1.67 1.74 1xgnB1 ARG 238 HG3 0.17 -0.26 0.05 -0.04 1.67 1.59 1xgnB1 ARG 238 HD2 0.16 -0.05 -0.12 -0.04 3.22 3.17 1xgnB1 ARG 238 HD3 0.15 0.22 -0.15 -0.04 3.22 3.39 1xgnB1 TRP 239 H 0.14 0.08 -0.40 -0.55 7.97 7.25 1xgnB1 TRP 239 HA 0.07 0.01 0.22 -0.75 4.62 4.17 1xgnB1 TRP 239 HB2 0.08 0.23 0.03 -0.04 3.23 3.52 1xgnB1 TRP 239 HB3 0.13 0.05 0.05 -0.04 3.23 3.42 1xgnB1 TRP 239 HD1 0.07 -0.08 -0.05 -0.04 7.22 7.11 1xgnB1 TRP 239 HE1 0.06 -0.01 0.01 -0.04 10.20 10.22 1xgnB1 TRP 239 HE3 -0.51 0.06 0.02 -0.04 7.59 7.12 1xgnB1 TRP 239 HZ2 0.05 -0.03 -0.06 -0.04 7.44 7.36 1xgnB1 TRP 239 HZ3 -0.04 0.20 -0.01 -0.04 7.13 7.25 1xgnB1 TRP 239 HH2 0.08 0.14 -0.18 -0.04 7.19 7.19 1xgnB1 LEU 240 H 0.13 0.72 -0.33 -0.55 8.37 8.34 1xgnB1 LEU 240 HA 0.13 0.22 1.07 -0.75 4.35 5.02 1xgnB1 LEU 240 HB2 0.02 0.03 -0.01 -0.04 1.64 1.64 1xgnB1 LEU 240 HB3 0.06 -0.08 0.10 -0.04 1.64 1.67 1xgnB1 LEU 240 HG 0.29 0.13 -0.17 -0.04 1.64 1.85 1xgnB1 LEU 240 HD13 0.11 -0.02 -0.12 -0.04 0.93 0.86 1xgnB1 LEU 240 HD23 0.26 0.04 -0.18 -0.04 0.89 0.98 1xgnB1 GLN 241 H -0.03 0.51 0.11 -0.55 8.47 8.52 1xgnB1 GLN 241 HA -0.16 0.03 0.31 -0.75 4.36 3.78 1xgnB1 GLN 241 HB2 0.01 0.11 0.15 -0.04 2.15 2.38 1xgnB1 GLN 241 HB3 -0.02 -0.03 0.09 -0.04 2.02 2.01 1xgnB1 GLN 241 HG2 -0.58 -0.02 -0.02 -0.04 2.40 1.74 1xgnB1 GLN 241 HG3 -0.26 0.07 -0.17 -0.04 2.39 1.99 1xgnB1 GLN 241 HE21 0.27 0.20 0.02 -0.04 6.97 7.41 1xgnB1 GLN 241 HE22 0.09 -0.04 0.02 -0.04 7.69 7.71 1xgnB1 ASN 242 H 0.04 0.15 -0.63 -0.55 8.53 7.55 1xgnB1 ASN 242 HA 0.03 0.11 0.69 -0.75 4.76 4.83 1xgnB1 ASN 242 HB2 0.03 -0.01 0.06 -0.04 2.88 2.93 1xgnB1 ASN 242 HB3 0.05 -0.04 -0.00 -0.04 2.79 2.76 1xgnB1 ASN 242 HD21 0.04 0.04 -0.08 -0.04 7.03 6.99 1xgnB1 ASN 242 HD22 0.03 -0.04 -0.07 -0.04 7.74 7.62 1xgnB1 ASP 243 H 0.04 0.72 -0.03 -0.55 8.40 8.58 1xgnB1 ASP 243 HA 0.07 0.15 0.75 -0.75 4.63 4.85 1xgnB1 ASP 243 HB2 0.08 0.21 0.19 -0.04 2.71 3.14 1xgnB1 ASP 243 HB3 0.19 -0.08 0.10 -0.04 2.70 2.86 1xgnB1 MET 244 H 0.03 0.32 -0.30 -0.55 8.47 7.97 1xgnB1 MET 244 HA 0.04 0.07 0.22 -0.75 4.52 4.09 1xgnB1 MET 244 HB2 0.05 -0.09 0.14 -0.04 2.15 2.21 1xgnB1 MET 244 HB3 0.09 0.27 0.27 -0.04 2.03 2.61 1xgnB1 MET 244 HG2 0.06 -0.01 -0.40 -0.04 2.63 2.24 1xgnB1 MET 244 HG3 0.04 -0.06 -0.18 -0.04 2.56 2.32 1xgnB1 MET 244 HE3 0.27 0.01 -0.12 -0.04 2.10 2.23 1xgnB1 PRO 245 HA 0.03 0.18 0.58 -0.51 4.44 4.72 1xgnB1 PRO 245 HB2 0.03 -0.09 0.04 -0.04 2.28 2.22 1xgnB1 PRO 245 HB3 0.03 0.13 0.13 -0.04 2.02 2.26 1xgnB1 PRO 245 HG2 0.03 -0.20 0.07 -0.04 2.03 1.89 1xgnB1 PRO 245 HG3 0.02 0.12 0.07 -0.04 2.03 2.21 1xgnB1 PRO 245 HD2 0.03 0.12 0.22 -0.04 3.68 4.01 1xgnB1 PRO 245 HD3 0.02 0.21 0.11 -0.04 3.65 3.95 1xgnB1 GLU 246 H 0.05 0.20 0.17 -0.55 8.60 8.47 1xgnB1 GLU 246 HA 0.10 0.10 0.37 -0.75 4.29 4.10 1xgnB1 GLU 246 HB2 0.06 -0.05 0.19 -0.04 2.09 2.25 1xgnB1 GLU 246 HB3 0.08 0.05 0.01 -0.04 1.99 2.09 1xgnB1 GLU 246 HG2 0.10 0.04 0.11 -0.04 2.34 2.55 1xgnB1 GLU 246 HG3 0.09 0.04 0.08 -0.04 2.34 2.51 1xgnB1 GLY 247 H 0.04 0.11 -0.09 -0.55 8.43 7.95 1xgnB1 GLY 247 HA2 0.04 0.08 0.28 -0.51 4.01 3.89 1xgnB1 GLY 247 HA3 0.03 0.06 0.26 -0.51 4.01 3.85 1xgnB1 GLN 248 H 0.04 0.11 -0.37 -0.55 8.47 7.71 1xgnB1 GLN 248 HA 0.04 0.05 0.46 -0.75 4.36 4.15 1xgnB1 GLN 248 HB2 0.03 -0.03 0.08 -0.04 2.15 2.19 1xgnB1 GLN 248 HB3 0.05 0.09 0.06 -0.04 2.02 2.17 1xgnB1 GLN 248 HG2 0.06 -0.05 -0.03 -0.04 2.40 2.34 1xgnB1 GLN 248 HG3 0.04 -0.03 0.05 -0.04 2.39 2.41 1xgnB1 GLN 248 HE21 0.01 0.05 0.02 -0.04 6.97 7.01 1xgnB1 GLN 248 HE22 0.02 -0.03 0.02 -0.04 7.69 7.66 1xgnB1 LEU 249 H 0.05 0.69 -0.08 -0.55 8.37 8.48 1xgnB1 LEU 249 HA 0.05 -0.01 0.25 -0.75 4.35 3.89 1xgnB1 LEU 249 HB2 0.01 0.08 -0.11 -0.04 1.64 1.57 1xgnB1 LEU 249 HB3 0.06 0.02 0.08 -0.04 1.64 1.76 1xgnB1 LEU 249 HG 0.18 -0.02 -0.32 -0.04 1.64 1.44 1xgnB1 LEU 249 HD13 0.00 -0.01 -0.16 -0.04 0.93 0.73 1xgnB1 LEU 249 HD23 -0.47 0.01 -0.17 -0.04 0.89 0.23 1xgnB1 LYS 250 H 0.13 0.57 0.00 -0.55 8.42 8.57 1xgnB1 LYS 250 HA 0.13 0.01 0.30 -0.75 4.32 4.00 1xgnB1 LYS 250 HB2 0.07 0.13 0.01 -0.04 1.87 2.04 1xgnB1 LYS 250 HB3 0.03 -0.01 -0.05 -0.04 1.79 1.71 1xgnB1 LYS 250 HG2 -0.02 0.00 0.02 -0.04 1.46 1.43 1xgnB1 LYS 250 HG3 0.26 -0.02 0.03 -0.04 1.46 1.69 1xgnB1 LYS 250 HD2 0.05 -0.05 -0.07 -0.04 1.69 1.57 1xgnB1 LYS 250 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.59 1xgnB1 LYS 250 HE2 -0.08 -0.00 -0.02 -0.04 2.99 2.85 1xgnB1 LYS 250 HE3 -0.16 0.01 -0.01 -0.04 2.99 2.79 1xgnB1 LEU 251 H 0.04 0.31 -0.67 -0.55 8.37 7.50 1xgnB1 LEU 251 HA 0.01 0.01 0.41 -0.75 4.35 4.02 1xgnB1 LEU 251 HB2 0.03 0.27 0.30 -0.04 1.64 2.20 1xgnB1 LEU 251 HB3 0.02 -0.12 0.10 -0.04 1.64 1.60 1xgnB1 LEU 251 HG 0.02 0.01 0.05 -0.04 1.64 1.67 1xgnB1 LEU 251 HD13 0.01 -0.03 -0.01 -0.04 0.93 0.86 1xgnB1 LEU 251 HD23 0.01 0.00 -0.00 -0.04 0.89 0.85 1xgnB1 ALA 252 H 0.03 0.71 0.16 -0.55 8.40 8.75 1xgnB1 ALA 252 HA 0.01 -0.17 0.35 -0.75 4.34 3.78 1xgnB1 ALA 252 HB3 0.03 0.02 0.00 -0.04 1.41 1.41 1xgnB1 LEU 253 H 0.00 0.69 -0.43 -0.55 8.37 8.08 1xgnB1 LEU 253 HA -0.10 -0.00 0.25 -0.75 4.35 3.74 1xgnB1 LEU 253 HB2 0.01 0.16 -0.06 -0.04 1.64 1.71 1xgnB1 LEU 253 HB3 -0.12 0.04 -0.02 -0.04 1.64 1.50 1xgnB1 LEU 253 HG -0.72 -0.00 -0.16 -0.04 1.64 0.73 1xgnB1 LEU 253 HD13 -0.04 -0.00 -0.16 -0.04 0.93 0.68 1xgnB1 LEU 253 HD23 0.12 -0.01 -0.17 -0.04 0.89 0.79 1xgnB1 LYS 254 H -0.03 0.77 0.08 -0.55 8.42 8.69 1xgnB1 LYS 254 HA -0.05 -0.02 0.33 -0.75 4.32 3.82 1xgnB1 LYS 254 HB2 -0.02 0.03 0.16 -0.04 1.87 2.00 1xgnB1 LYS 254 HB3 -0.02 0.04 0.20 -0.04 1.79 1.98 1xgnB1 LYS 254 HG2 -0.02 -0.04 0.06 -0.04 1.46 1.41 1xgnB1 LYS 254 HG3 -0.02 -0.02 0.02 -0.04 1.46 1.39 1xgnB1 LYS 254 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.56 1xgnB1 LYS 254 HD3 -0.01 -0.00 -0.34 -0.04 1.68 1.29 1xgnB1 LYS 254 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 1xgnB1 LYS 254 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1xgnB1 THR 255 H -0.02 0.75 -0.22 -0.55 8.28 8.24 1xgnB1 THR 255 HA -0.01 -0.02 0.34 -0.75 4.39 3.95 1xgnB1 THR 255 HB -0.00 0.10 0.18 -0.04 4.32 4.56 1xgnB1 THR 255 HG23 0.00 -0.03 -0.03 -0.04 1.22 1.12 1xgnB1 LEU 256 H -0.02 0.69 0.01 -0.55 8.37 8.50 1xgnB1 LEU 256 HA 0.00 -0.06 0.20 -0.75 4.35 3.74 1xgnB1 LEU 256 HB2 -0.05 0.20 0.24 -0.04 1.64 1.99 1xgnB1 LEU 256 HB3 -0.01 -0.07 -0.09 -0.04 1.64 1.44 1xgnB1 LEU 256 HG 0.02 -0.01 -0.07 -0.04 1.64 1.54 1xgnB1 LEU 256 HD13 0.01 0.01 -0.01 -0.04 0.93 0.89 1xgnB1 LEU 256 HD23 -0.04 0.04 -0.13 -0.04 0.89 0.71 1xgnB1 GLU 257 H -0.05 0.57 -0.26 -0.55 8.60 8.32 1xgnB1 GLU 257 HA -0.01 0.03 0.54 -0.75 4.29 4.09 1xgnB1 GLU 257 HB2 -0.06 -0.04 -0.01 -0.04 2.09 1.94 1xgnB1 GLU 257 HB3 -0.04 0.04 0.15 -0.04 1.99 2.11 1xgnB1 GLU 257 HG2 -0.04 0.00 -0.13 -0.04 2.34 2.13 1xgnB1 GLU 257 HG3 -0.03 0.10 0.05 -0.04 2.34 2.42 1xgnB1 LYS 258 H -0.02 0.71 0.16 -0.55 8.42 8.71 1xgnB1 LYS 258 HA -0.02 -0.02 0.41 -0.75 4.32 3.94 1xgnB1 LYS 258 HB2 -0.02 -0.06 0.15 -0.04 1.87 1.91 1xgnB1 LYS 258 HB3 -0.01 0.10 0.22 -0.04 1.79 2.05 1xgnB1 LYS 258 HG2 -0.01 0.03 -0.26 -0.04 1.46 1.19 1xgnB1 LYS 258 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.42 1xgnB1 LYS 258 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.61 1xgnB1 LYS 258 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 1xgnB1 LYS 258 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1xgnB1 LYS 258 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 1xgnB1 ALA 259 H -0.00 0.47 -0.24 -0.55 8.40 8.08 1xgnB1 ALA 259 HA -0.00 0.04 0.42 -0.75 4.34 4.05 1xgnB1 ALA 259 HB3 0.01 -0.02 -0.01 -0.04 1.41 1.34 1xgnB1 GLY 260 H -0.00 0.54 -0.79 -0.55 8.43 7.63 1xgnB1 GLY 260 HA2 0.01 0.07 0.34 -0.51 4.01 3.92 1xgnB1 GLY 260 HA3 -0.00 -0.04 0.28 -0.51 4.01 3.73 1xgnB1 ALA 261 H 0.02 0.37 0.10 -0.55 8.40 8.34 1xgnB1 ALA 261 HA -0.02 0.28 1.01 -0.75 4.34 4.86 1xgnB1 ALA 261 HB3 0.09 -0.03 0.03 -0.04 1.41 1.45 1xgnB1 ILE 262 H 0.05 0.20 0.05 -0.55 8.25 8.00 1xgnB1 ILE 262 HA 0.17 0.26 0.85 -0.75 4.18 4.71 1xgnB1 ILE 262 HB 0.22 0.00 -0.20 -0.04 1.89 1.88 1xgnB1 ILE 262 HG12 0.03 -0.07 -0.28 -0.04 1.49 1.13 1xgnB1 ILE 262 HG13 0.01 0.00 -0.17 -0.04 1.21 1.01 1xgnB1 ILE 262 HG23 0.30 -0.02 -0.30 -0.04 0.93 0.87 1xgnB1 ILE 262 HD13 -0.30 0.02 -0.18 -0.04 0.88 0.38 1xgnB1 TYR 263 H 0.17 0.90 0.27 -0.55 8.29 9.07 1xgnB1 TYR 263 HA -0.08 0.15 0.87 -0.75 4.56 4.74 1xgnB1 TYR 263 HB2 -0.15 0.04 -0.07 -0.04 3.06 2.84 1xgnB1 TYR 263 HB3 -0.24 -0.00 0.01 -0.04 2.98 2.71 1xgnB1 TYR 263 HD2 -0.78 -0.03 -0.19 -0.04 7.15 6.11 1xgnB1 TYR 263 HE2 -0.47 -0.04 -0.07 -0.04 6.85 6.23 1xgnB1 GLY 264 H -0.83 0.19 0.12 -0.55 8.43 7.37 1xgnB1 GLY 264 HA2 -0.49 0.22 0.96 -0.51 4.01 4.19 1xgnB1 GLY 264 HA3 -0.40 -0.02 0.26 -0.51 4.01 3.34 1xgnB1 TYR 265 H -0.35 0.45 0.09 -0.55 8.29 7.93 1xgnB1 TYR 265 HA -0.17 0.19 0.79 -0.75 4.56 4.61 1xgnB1 TYR 265 HB2 -0.51 -0.06 0.05 -0.04 3.06 2.50 1xgnB1 TYR 265 HB3 -0.60 0.04 -0.05 -0.04 2.98 2.33 1xgnB1 TYR 265 HD2 -0.05 -0.00 -0.19 -0.04 7.15 6.87 1xgnB1 TYR 265 HE2 -0.02 0.01 -0.15 -0.04 6.85 6.65 1xgnB1 PRO 266 HA -0.17 0.14 1.23 -0.51 4.44 5.14 1xgnB1 PRO 266 HB2 -0.10 0.48 -0.01 -0.04 2.28 2.61 1xgnB1 PRO 266 HB3 -0.17 -0.16 -0.15 -0.04 2.02 1.50 1xgnB1 PRO 266 HG2 -0.06 0.02 -0.09 -0.04 2.03 1.86 1xgnB1 PRO 266 HG3 -0.11 -0.02 -0.14 -0.04 2.03 1.72 1xgnB1 PRO 266 HD2 -0.07 0.10 0.14 -0.04 3.68 3.81 1xgnB1 PRO 266 HD3 -0.22 0.12 -0.22 -0.04 3.65 3.29 1xgnB1 VAL 267 H -0.10 0.35 0.28 -0.55 8.24 8.23 1xgnB1 VAL 267 HA 0.02 0.03 0.23 -0.75 4.13 3.66 1xgnB1 VAL 267 HB -0.04 0.09 -0.11 -0.04 2.12 2.02 1xgnB1 VAL 267 HG13 0.06 -0.04 -0.25 -0.04 0.97 0.70 1xgnB1 VAL 267 HG23 -0.11 0.11 0.08 -0.04 0.95 0.99 1xgnB1 LEU 268 H -0.02 0.45 0.29 -0.55 8.37 8.54 1xgnB1 LEU 268 HA -0.06 0.28 1.03 -0.75 4.35 4.85 1xgnB1 LEU 268 HB2 -0.18 -0.07 0.15 -0.04 1.64 1.50 1xgnB1 LEU 268 HB3 -0.16 -0.11 -0.04 -0.04 1.64 1.29 1xgnB1 LEU 268 HG -0.14 0.21 -0.14 -0.04 1.64 1.53 1xgnB1 LEU 268 HD13 -0.30 -0.03 -0.16 -0.04 0.93 0.39 1xgnB1 LEU 268 HD23 -0.06 0.01 -0.18 -0.04 0.89 0.62 1xgnB1 LYS 269 H -0.05 0.69 0.33 -0.55 8.42 8.84 1xgnB1 LYS 269 HA -0.03 0.17 1.03 -0.75 4.32 4.74 1xgnB1 LYS 269 HB2 -0.03 0.06 -0.06 -0.04 1.87 1.80 1xgnB1 LYS 269 HB3 -0.02 0.03 -0.05 -0.04 1.79 1.70 1xgnB1 LYS 269 HG2 -0.00 0.00 -0.11 -0.04 1.46 1.31 1xgnB1 LYS 269 HG3 -0.00 0.00 -0.35 -0.04 1.46 1.07 1xgnB1 LYS 269 HD2 0.01 -0.02 -0.10 -0.04 1.69 1.53 1xgnB1 LYS 269 HD3 -0.01 0.03 -0.12 -0.04 1.68 1.53 1xgnB1 LYS 269 HE2 -0.01 0.03 -0.09 -0.04 2.99 2.88 1xgnB1 LYS 269 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1xgnB1 GLU 270 H -0.03 0.45 0.24 -0.55 8.60 8.72 1xgnB1 GLU 270 HA -0.04 0.16 0.53 -0.75 4.29 4.18 1xgnB1 GLU 270 HB2 -0.03 0.39 0.13 -0.04 2.09 2.54 1xgnB1 GLU 270 HB3 -0.03 -0.40 0.12 -0.04 1.99 1.64 1xgnB1 GLU 270 HG2 -0.03 0.09 -0.15 -0.04 2.34 2.21 1xgnB1 GLU 270 HG3 -0.03 0.10 -0.11 -0.04 2.34 2.26 1xgnB1 ILE 271 H -0.03 0.68 0.39 -0.55 8.25 8.75 1xgnB1 ILE 271 HA -0.02 0.11 0.21 -0.75 4.18 3.72 1xgnB1 ILE 271 HB -0.02 0.03 0.11 -0.04 1.89 1.97 1xgnB1 ILE 271 HG12 -0.02 0.21 0.14 -0.04 1.49 1.78 1xgnB1 ILE 271 HG13 -0.01 -0.14 -0.04 -0.04 1.21 0.97 1xgnB1 ILE 271 HG23 -0.03 0.02 -0.10 -0.04 0.93 0.79 1xgnB1 ILE 271 HD13 -0.01 0.02 -0.04 -0.04 0.88 0.80 1xgnB1 ARG 272 H -0.02 -0.13 -0.61 -0.55 8.46 7.15 1xgnB1 ARG 272 HA -0.01 0.29 0.84 -0.75 4.34 4.70 1xgnB1 ARG 272 HB2 -0.01 -0.27 0.05 -0.04 1.90 1.63 1xgnB1 ARG 272 HB3 -0.00 0.04 0.19 -0.04 1.80 1.99 1xgnB1 ARG 272 HG2 -0.00 0.03 0.03 -0.04 1.67 1.68 1xgnB1 ARG 272 HG3 -0.00 0.08 0.10 -0.04 1.67 1.80 1xgnB1 ARG 272 HD2 -0.01 0.07 -0.03 -0.04 3.22 3.21 1xgnB1 ARG 272 HD3 -0.01 -0.08 -0.35 -0.04 3.22 2.74 1xgnB1 ASN 273 H -0.02 0.82 0.00 -0.55 8.53 8.80 1xgnB1 ASN 273 HA -0.02 0.04 0.36 -0.75 4.76 4.39 1xgnB1 ASN 273 HB2 -0.01 0.16 -0.10 -0.04 2.88 2.88 1xgnB1 ASN 273 HB3 -0.01 -0.05 0.19 -0.04 2.79 2.88 1xgnB1 ASN 273 HD21 -0.01 0.03 -0.11 -0.04 7.03 6.90 1xgnB1 ASN 273 HD22 -0.01 -0.06 -0.41 -0.04 7.74 7.22 1xgnB1 GLY 274 H -0.02 -0.21 -0.44 -0.55 8.43 7.22 1xgnB1 GLY 274 HA2 -0.03 0.14 0.31 -0.51 4.01 3.91 1xgnB1 GLY 274 HA3 -0.03 -0.14 0.20 -0.51 4.01 3.54 1xgnB1 ILE 275 H -0.10 0.10 0.15 -0.55 8.25 7.85 1xgnB1 ILE 275 HA -0.15 0.08 0.28 -0.75 4.18 3.64 1xgnB1 ILE 275 HB -0.30 -0.07 0.08 -0.04 1.89 1.55 1xgnB1 ILE 275 HG12 -0.14 0.00 0.09 -0.04 1.49 1.40 1xgnB1 ILE 275 HG13 -0.33 0.02 0.04 -0.04 1.21 0.91 1xgnB1 ILE 275 HG23 -0.87 0.00 -0.15 -0.04 0.93 -0.13 1xgnB1 ILE 275 HD13 -0.13 0.01 0.00 -0.04 0.88 0.71 1xgnB1 VAL 276 H -0.13 0.59 0.17 -0.55 8.24 8.33 1xgnB1 VAL 276 HA -0.06 0.17 0.98 -0.75 4.13 4.47 1xgnB1 VAL 276 HB 0.01 0.25 -0.08 -0.04 2.12 2.25 1xgnB1 VAL 276 HG13 0.16 -0.03 -0.26 -0.04 0.97 0.80 1xgnB1 VAL 276 HG23 -0.03 -0.02 -0.31 -0.04 0.95 0.56 1xgnB1 ALA 277 H -0.04 0.65 0.32 -0.55 8.40 8.79 1xgnB1 ALA 277 HA -0.05 0.15 0.84 -0.75 4.34 4.52 1xgnB1 ALA 277 HB3 -0.01 -0.02 -0.06 -0.04 1.41 1.27 1xgnB1 GLN 278 H -0.29 0.22 0.15 -0.55 8.47 8.01 1xgnB1 GLN 278 HA -0.34 0.35 0.83 -0.75 4.36 4.45 1xgnB1 GLN 278 HB2 -1.17 0.09 -0.15 -0.04 2.15 0.89 1xgnB1 GLN 278 HB3 -0.71 -0.00 -0.29 -0.04 2.02 0.98 1xgnB1 GLN 278 HG2 -0.17 0.03 -0.18 -0.04 2.40 2.04 1xgnB1 GLN 278 HG3 -0.38 -0.07 -0.50 -0.04 2.39 1.39 1xgnB1 GLN 278 HE21 0.08 -0.05 -0.21 -0.04 6.97 6.76 1xgnB1 GLN 278 HE22 0.04 0.05 -0.20 -0.04 7.69 7.54 1xgnB1 PHE 279 H -0.25 0.53 0.08 -0.55 8.34 8.15 1xgnB1 PHE 279 HA -0.16 0.16 0.65 -0.75 4.62 4.52 1xgnB1 PHE 279 HB2 -0.13 0.01 -0.15 -0.04 3.15 2.84 1xgnB1 PHE 279 HB3 -0.15 0.06 -0.03 -0.04 3.06 2.90 1xgnB1 PHE 279 HD2 -0.12 0.02 -0.08 -0.04 7.28 7.06 1xgnB1 PHE 279 HE2 -0.05 -0.00 0.09 -0.04 7.38 7.38 1xgnB1 PHE 279 HZ -0.03 0.04 0.09 -0.04 7.32 7.37 1xgnB1 GLU 280 H -0.11 0.72 0.38 -0.55 8.60 9.04 1xgnB1 GLU 280 HA -0.02 0.50 1.18 -0.75 4.29 5.20 1xgnB1 GLU 280 HB2 -0.06 -0.03 -0.27 -0.04 2.09 1.69 1xgnB1 GLU 280 HB3 0.01 -0.23 -0.06 -0.04 1.99 1.66 1xgnB1 GLU 280 HG2 0.09 0.09 -0.27 -0.04 2.34 2.21 1xgnB1 GLU 280 HG3 0.07 0.04 -0.27 -0.04 2.34 2.14 1xgnB1 HIS 281 H 0.10 0.40 0.34 -0.55 8.41 8.71 1xgnB1 HIS 281 HA 0.05 0.08 0.86 -0.75 4.63 4.87 1xgnB1 HIS 281 HB2 0.04 -0.03 0.05 -0.04 3.26 3.29 1xgnB1 HIS 281 HB3 0.04 0.06 0.01 -0.04 3.20 3.26 1xgnB1 HIS 281 HD2 0.03 -0.06 -0.03 -0.04 6.97 6.86 1xgnB1 HIS 281 HE1 0.05 -0.16 -0.15 -0.04 7.75 7.44 1xgnB1 THR 282 H 0.15 0.07 0.23 -0.55 8.28 8.19 1xgnB1 THR 282 HA 0.06 0.23 1.03 -0.75 4.39 4.96 1xgnB1 THR 282 HB 0.06 -0.10 0.12 -0.04 4.32 4.36 1xgnB1 THR 282 HG23 0.03 0.05 0.05 -0.04 1.22 1.31 1xgnB1 ILE 283 H 0.06 0.80 0.54 -0.55 8.25 9.11 1xgnB1 ILE 283 HA 0.03 0.25 0.97 -0.75 4.18 4.68 1xgnB1 ILE 283 HB 0.05 -0.04 -0.03 -0.04 1.89 1.83 1xgnB1 ILE 283 HG12 0.15 0.05 -0.12 -0.04 1.49 1.52 1xgnB1 ILE 283 HG13 0.15 -0.09 -0.46 -0.04 1.21 0.77 1xgnB1 ILE 283 HG23 0.06 0.03 -0.35 -0.04 0.93 0.63 1xgnB1 ILE 283 HD13 0.06 0.00 -0.22 -0.04 0.88 0.68 1xgnB1 ILE 284 H 0.04 0.40 0.38 -0.55 8.25 8.53 1xgnB1 ILE 284 HA 0.08 0.20 0.82 -0.75 4.18 4.52 1xgnB1 ILE 284 HB 0.03 -0.07 0.13 -0.04 1.89 1.94 1xgnB1 ILE 284 HG12 0.05 0.11 0.00 -0.04 1.49 1.60 1xgnB1 ILE 284 HG13 0.03 -0.05 -0.21 -0.04 1.21 0.95 1xgnB1 ILE 284 HG23 0.04 0.01 -0.06 -0.04 0.93 0.89 1xgnB1 ILE 284 HD13 0.02 -0.01 -0.01 -0.04 0.88 0.83 1xgnB1 VAL 285 H 0.11 0.73 0.19 -0.55 8.24 8.72 1xgnB1 VAL 285 HA 0.06 0.12 1.08 -0.75 4.13 4.63 1xgnB1 VAL 285 HB 0.13 0.16 0.16 -0.04 2.12 2.54 1xgnB1 VAL 285 HG13 0.05 -0.04 -0.41 -0.04 0.97 0.52 1xgnB1 VAL 285 HG23 0.11 0.01 -0.18 -0.04 0.95 0.84 1xgnB1 GLU 286 H 0.03 0.46 0.31 -0.55 8.60 8.86 1xgnB1 GLU 286 HA 0.03 0.07 0.77 -0.75 4.29 4.41 1xgnB1 GLU 286 HB2 0.02 0.01 -0.21 -0.04 2.09 1.87 1xgnB1 GLU 286 HB3 0.01 -0.10 -0.13 -0.04 1.99 1.73 1xgnB1 GLU 286 HG2 0.01 -0.05 -0.00 -0.04 2.34 2.26 1xgnB1 GLU 286 HG3 0.02 -0.07 0.12 -0.04 2.34 2.37 1xgnB1 LYS 287 H 0.02 0.13 0.17 -0.55 8.42 8.19 1xgnB1 LYS 287 HA 0.02 0.04 0.34 -0.75 4.32 3.96 1xgnB1 LYS 287 HB2 0.01 0.01 0.05 -0.04 1.87 1.90 1xgnB1 LYS 287 HB3 0.01 0.06 0.14 -0.04 1.79 1.95 1xgnB1 LYS 287 HG2 0.02 -0.01 0.11 -0.04 1.46 1.54 1xgnB1 LYS 287 HG3 0.02 -0.06 0.17 -0.04 1.46 1.54 1xgnB1 LYS 287 HD2 0.01 0.01 0.05 -0.04 1.69 1.72 1xgnB1 LYS 287 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 1xgnB1 LYS 287 HE2 0.01 0.03 0.04 -0.04 2.99 3.03 1xgnB1 LYS 287 HE3 0.01 -0.01 0.05 -0.04 2.99 3.00 1xgnB1 ASP 288 H 0.01 -0.17 -0.35 -0.55 8.40 7.35 1xgnB1 ASP 288 HA 0.01 0.27 0.95 -0.75 4.63 5.10 1xgnB1 ASP 288 HB2 0.01 -0.14 0.00 -0.04 2.71 2.54 1xgnB1 ASP 288 HB3 0.00 0.04 -0.09 -0.04 2.70 2.62 1xgnB1 SER 289 H 0.01 -0.15 0.04 -0.55 8.46 7.81 1xgnB1 SER 289 HA 0.00 0.39 0.90 -0.75 4.49 5.03 1xgnB1 SER 289 HB2 0.00 0.06 0.24 -0.04 3.95 4.21 1xgnB1 SER 289 HB3 0.00 -0.01 0.06 -0.04 3.93 3.94 1xgnB1 VAL 290 H 0.01 0.43 0.28 -0.55 8.24 8.40 1xgnB1 VAL 290 HA 0.02 -0.04 0.73 -0.75 4.13 4.09 1xgnB1 VAL 290 HB 0.02 -0.04 -0.00 -0.04 2.12 2.06 1xgnB1 VAL 290 HG13 0.02 0.03 -0.14 -0.04 0.97 0.84 1xgnB1 VAL 290 HG23 0.01 0.04 -0.16 -0.04 0.95 0.80 1xgnB1 ILE 291 H 0.02 0.53 0.31 -0.55 8.25 8.57 1xgnB1 ILE 291 HA -0.01 0.21 1.00 -0.75 4.18 4.63 1xgnB1 ILE 291 HB -0.01 0.05 -0.13 -0.04 1.89 1.76 1xgnB1 ILE 291 HG12 0.01 -0.02 -0.04 -0.04 1.49 1.41 1xgnB1 ILE 291 HG13 0.01 -0.07 0.12 -0.04 1.21 1.23 1xgnB1 ILE 291 HG23 -0.00 0.00 -0.13 -0.04 0.93 0.76 1xgnB1 ILE 291 HD13 0.00 0.00 -0.08 -0.04 0.88 0.76 1xgnB1 VAL 292 H -0.04 0.21 0.11 -0.55 8.24 7.96 1xgnB1 VAL 292 HA -0.04 0.33 0.84 -0.75 4.13 4.50 1xgnB1 VAL 292 HB -0.24 0.11 0.15 -0.04 2.12 2.10 1xgnB1 VAL 292 HG13 -0.28 -0.01 0.10 -0.04 0.97 0.74 1xgnB1 VAL 292 HG23 -0.10 -0.01 0.10 -0.04 0.95 0.90 1xgnB1 THR 293 H -0.00 0.28 0.04 -0.55 8.28 8.04 1xgnB1 THR 293 HA -0.01 0.02 0.24 -0.75 4.39 3.89 1xgnB1 THR 293 HB 0.02 0.02 0.04 -0.04 4.32 4.36 1xgnB1 THR 293 HG23 0.02 0.01 -0.11 -0.04 1.22 1.10 1xgnB1 THR 294 H -0.09 0.12 -0.91 -0.55 8.28 6.85 1xgnB1 THR 294 HA 0.01 0.11 0.73 -0.75 4.39 4.49 1xgnB1 THR 294 HB 0.19 0.05 -0.04 -0.04 4.32 4.48 1xgnB1 THR 294 HG23 0.08 0.01 -0.25 -0.04 1.22 1.02 1xgnB1 GLU 295 H 0.01 0.14 -0.03 -0.55 8.60 8.17 1xgnB1 GLU 295 HA 0.01 0.04 0.17 -0.75 4.29 3.76 1xgnB1 GLU 295 HB2 0.17 -0.02 -0.05 -0.04 2.09 2.15 1xgnB1 GLU 295 HB3 0.04 0.19 0.03 -0.04 1.99 2.21 1xgnB1 GLU 295 HG2 0.16 0.00 0.03 -0.04 2.34 2.50 1xgnB1 GLU 295 HG3 0.04 0.00 0.07 -0.04 2.34 2.41