============================================================================= 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 13.419 50.410 36.785 -99.200 -91.000 HIS 62 0.900 17.525 54.729 29.572 -99.200 -91.000 TYR 63 0.840 18.684 63.490 35.589 -99.200 -91.000 TYR 66 0.840 24.654 64.380 38.989 -99.200 -91.000 TYR 78 0.840 3.575 68.440 31.219 -99.200 -91.000 HIS 86 0.900 15.799 42.156 42.565 -99.200 -91.000 PHE 90 1.000 10.526 35.112 39.945 -99.200 -91.000 PHE 144 1.000 -1.497 65.421 23.043 -99.200 -91.000 HIS 153 0.900 10.472 46.662 29.809 -99.200 -91.000 TYR 158 0.840 18.056 37.816 39.798 -99.200 -91.000 HIS 161 0.900 14.472 47.309 29.067 -99.200 -91.000 TYR 170 0.840 -0.850 47.359 12.681 -99.200 -91.000 HIS 173 0.900 5.340 42.000 8.341 -99.200 -91.000 TYR 176 0.840 5.876 36.669 22.243 -99.200 -91.000 PHE 184 1.000 5.271 40.644 26.756 -99.200 -91.000 PHE 189 1.000 8.484 56.388 27.519 -99.200 -91.000 TYR 206 0.840 27.829 53.596 33.709 -99.200 -91.000 TYR 208 0.840 28.136 41.167 34.886 -99.200 -91.000 PHE 221 1.000 39.948 44.195 44.798 -99.200 -91.000 TYR 230 0.840 24.710 47.576 42.381 -99.200 -91.000 PHE 235 1.000 26.086 49.231 37.445 -99.200 -91.000 TYR 237 0.840 29.042 58.502 38.589 -99.200 -91.000 TRP 239 1.040 21.836 52.966 43.358 -99.200 -91.000 TRP6 239 1.020 20.930 51.004 42.383 -99.200 -91.000 TYR 263 0.840 25.592 49.127 25.625 -99.200 -91.000 TYR 265 0.840 20.775 50.624 29.192 -99.200 -91.000 PHE 279 1.000 0.231 58.485 33.115 -99.200 -91.000 HIS 281 0.900 -0.402 50.138 36.063 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xgsA1 MET 1 HA 0.05 -0.01 0.23 -0.75 4.52 4.04 1xgsA1 MET 1 HB2 0.24 0.04 0.09 -0.04 2.15 2.47 1xgsA1 MET 1 HB3 0.18 -0.10 0.16 -0.04 2.03 2.23 1xgsA1 MET 1 HG2 -0.03 -0.04 -0.23 -0.04 2.63 2.29 1xgsA1 MET 1 HG3 0.06 0.01 -0.00 -0.04 2.56 2.59 1xgsA1 MET 1 HE3 0.06 0.00 0.00 -0.04 2.10 2.13 1xgsA1 ASP 2 H -0.65 0.20 0.14 -0.55 8.40 7.54 1xgsA1 ASP 2 HA -0.15 0.24 1.16 -0.75 4.63 5.12 1xgsA1 ASP 2 HB2 -0.27 0.06 0.12 -0.04 2.71 2.58 1xgsA1 ASP 2 HB3 -0.18 -0.27 0.07 -0.04 2.70 2.28 1xgsA1 THR 3 H -0.11 0.26 0.20 -0.55 8.28 8.08 1xgsA1 THR 3 HA -0.12 0.15 0.53 -0.75 4.39 4.20 1xgsA1 THR 3 HB -0.04 0.02 0.10 -0.04 4.32 4.35 1xgsA1 THR 3 HG23 -0.04 0.04 0.04 -0.04 1.22 1.22 1xgsA1 GLU 4 H -0.12 0.06 -0.19 -0.55 8.60 7.80 1xgsA1 GLU 4 HA -0.05 0.11 0.38 -0.75 4.29 3.98 1xgsA1 GLU 4 HB2 -0.08 -0.03 0.07 -0.04 2.09 2.00 1xgsA1 GLU 4 HB3 -0.05 0.09 -0.04 -0.04 1.99 1.94 1xgsA1 GLU 4 HG2 -0.04 0.05 0.02 -0.04 2.34 2.34 1xgsA1 GLU 4 HG3 -0.05 -0.08 0.05 -0.04 2.34 2.21 1xgsA1 LYS 5 H -0.21 0.14 -0.17 -0.55 8.42 7.63 1xgsA1 LYS 5 HA -0.03 0.10 0.52 -0.75 4.32 4.16 1xgsA1 LYS 5 HB2 -0.48 0.06 0.16 -0.04 1.87 1.58 1xgsA1 LYS 5 HB3 0.11 0.13 0.09 -0.04 1.79 2.08 1xgsA1 LYS 5 HG2 0.03 0.03 0.03 -0.04 1.46 1.51 1xgsA1 LYS 5 HG3 -0.08 -0.11 0.03 -0.04 1.46 1.26 1xgsA1 LYS 5 HD2 -0.03 -0.05 0.07 -0.04 1.69 1.64 1xgsA1 LYS 5 HD3 0.33 0.18 0.03 -0.04 1.68 2.17 1xgsA1 LYS 5 HE2 0.08 0.01 -0.02 -0.04 2.99 3.02 1xgsA1 LYS 5 HE3 0.03 -0.05 0.01 -0.04 2.99 2.93 1xgsA1 LEU 6 H -0.18 0.24 -0.28 -0.55 8.37 7.60 1xgsA1 LEU 6 HA 0.08 0.08 0.20 -0.75 4.35 3.95 1xgsA1 LEU 6 HB2 -0.06 0.03 0.17 -0.04 1.64 1.74 1xgsA1 LEU 6 HB3 0.02 -0.00 -0.04 -0.04 1.64 1.57 1xgsA1 LEU 6 HG 0.01 -0.02 0.03 -0.04 1.64 1.61 1xgsA1 LEU 6 HD13 0.03 -0.00 -0.02 -0.04 0.93 0.90 1xgsA1 LEU 6 HD23 0.15 -0.01 -0.05 -0.04 0.89 0.94 1xgsA1 MET 7 H -0.04 0.56 -0.14 -0.55 8.47 8.31 1xgsA1 MET 7 HA -0.00 0.01 0.36 -0.75 4.52 4.14 1xgsA1 MET 7 HB2 -0.03 0.05 0.16 -0.04 2.15 2.29 1xgsA1 MET 7 HB3 -0.01 -0.01 -0.02 -0.04 2.03 1.94 1xgsA1 MET 7 HG2 -0.03 0.27 0.03 -0.04 2.63 2.86 1xgsA1 MET 7 HG3 -0.02 -0.07 -0.04 -0.04 2.56 2.39 1xgsA1 MET 7 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.04 1xgsA1 LYS 8 H -0.01 0.53 -0.23 -0.55 8.42 8.16 1xgsA1 LYS 8 HA -0.00 0.00 0.47 -0.75 4.32 4.04 1xgsA1 LYS 8 HB2 -0.01 -0.01 0.13 -0.04 1.87 1.93 1xgsA1 LYS 8 HB3 -0.00 0.07 0.23 -0.04 1.79 2.05 1xgsA1 LYS 8 HG2 0.00 -0.02 -0.02 -0.04 1.46 1.38 1xgsA1 LYS 8 HG3 0.00 0.00 -0.29 -0.04 1.46 1.13 1xgsA1 LYS 8 HD2 -0.00 -0.05 0.04 -0.04 1.69 1.63 1xgsA1 LYS 8 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.61 1xgsA1 LYS 8 HE2 -0.01 0.05 -0.06 -0.04 2.99 2.92 1xgsA1 LYS 8 HE3 -0.01 0.00 0.01 -0.04 2.99 2.96 1xgsA1 ALA 9 H 0.03 0.73 -0.13 -0.55 8.40 8.48 1xgsA1 ALA 9 HA 0.02 -0.02 0.20 -0.75 4.34 3.79 1xgsA1 ALA 9 HB3 0.07 0.03 -0.12 -0.04 1.41 1.35 1xgsA1 GLY 10 H 0.03 0.53 -0.35 -0.55 8.43 8.09 1xgsA1 GLY 10 HA2 0.05 -0.11 0.31 -0.51 4.01 3.74 1xgsA1 GLY 10 HA3 0.03 0.14 0.13 -0.51 4.01 3.80 1xgsA1 GLU 11 H 0.01 0.51 -0.10 -0.55 8.60 8.48 1xgsA1 GLU 11 HA 0.01 0.04 0.48 -0.75 4.29 4.06 1xgsA1 GLU 11 HB2 0.00 0.05 0.16 -0.04 2.09 2.27 1xgsA1 GLU 11 HB3 0.00 0.15 0.22 -0.04 1.99 2.32 1xgsA1 GLU 11 HG2 0.00 -0.04 -0.17 -0.04 2.34 2.09 1xgsA1 GLU 11 HG3 0.00 -0.04 0.03 -0.04 2.34 2.29 1xgsA1 ILE 12 H 0.01 0.53 -0.17 -0.55 8.25 8.06 1xgsA1 ILE 12 HA 0.00 0.01 0.40 -0.75 4.18 3.84 1xgsA1 ILE 12 HB -0.00 0.12 0.04 -0.04 1.89 2.00 1xgsA1 ILE 12 HG12 -0.01 -0.02 -0.04 -0.04 1.49 1.38 1xgsA1 ILE 12 HG13 -0.00 0.03 -0.01 -0.04 1.21 1.19 1xgsA1 ILE 12 HG23 -0.01 -0.02 -0.15 -0.04 0.93 0.71 1xgsA1 ILE 12 HD13 -0.01 0.01 -0.24 -0.04 0.88 0.59 1xgsA1 ALA 13 H 0.02 0.51 -0.22 -0.55 8.40 8.17 1xgsA1 ALA 13 HA 0.01 -0.02 0.26 -0.75 4.34 3.84 1xgsA1 ALA 13 HB3 0.04 0.02 -0.02 -0.04 1.41 1.41 1xgsA1 LYS 14 H 0.04 0.65 -0.22 -0.55 8.42 8.33 1xgsA1 LYS 14 HA 0.06 0.01 0.38 -0.75 4.32 4.02 1xgsA1 LYS 14 HB2 0.06 0.06 -0.01 -0.04 1.87 1.94 1xgsA1 LYS 14 HB3 0.03 0.15 0.17 -0.04 1.79 2.10 1xgsA1 LYS 14 HG2 0.04 -0.10 -0.26 -0.04 1.46 1.10 1xgsA1 LYS 14 HG3 0.06 -0.08 -0.08 -0.04 1.46 1.31 1xgsA1 LYS 14 HD2 0.02 0.17 -0.07 -0.04 1.69 1.78 1xgsA1 LYS 14 HD3 0.02 0.03 -0.05 -0.04 1.68 1.65 1xgsA1 LYS 14 HE2 0.03 -0.04 -0.08 -0.04 2.99 2.85 1xgsA1 LYS 14 HE3 0.02 -0.10 -0.05 -0.04 2.99 2.82 1xgsA1 LYS 15 H 0.02 0.62 -0.06 -0.55 8.42 8.45 1xgsA1 LYS 15 HA 0.02 -0.02 0.35 -0.75 4.32 3.92 1xgsA1 LYS 15 HB2 0.01 0.10 0.14 -0.04 1.87 2.08 1xgsA1 LYS 15 HB3 0.01 -0.05 -0.04 -0.04 1.79 1.66 1xgsA1 LYS 15 HG2 0.01 -0.08 0.04 -0.04 1.46 1.39 1xgsA1 LYS 15 HG3 0.01 0.24 0.10 -0.04 1.46 1.78 1xgsA1 LYS 15 HD2 0.00 0.02 -0.05 -0.04 1.69 1.63 1xgsA1 LYS 15 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.58 1xgsA1 LYS 15 HE2 0.00 -0.05 -0.02 -0.04 2.99 2.89 1xgsA1 LYS 15 HE3 0.00 0.02 -0.05 -0.04 2.99 2.93 1xgsA1 VAL 16 H 0.01 0.64 -0.19 -0.55 8.24 8.15 1xgsA1 VAL 16 HA 0.01 -0.02 0.41 -0.75 4.13 3.78 1xgsA1 VAL 16 HB 0.01 0.20 0.10 -0.04 2.12 2.38 1xgsA1 VAL 16 HG13 0.01 -0.03 -0.17 -0.04 0.97 0.74 1xgsA1 VAL 16 HG23 0.00 -0.02 -0.06 -0.04 0.95 0.83 1xgsA1 ARG 17 H 0.03 0.65 -0.23 -0.55 8.46 8.35 1xgsA1 ARG 17 HA 0.02 -0.04 0.36 -0.75 4.34 3.92 1xgsA1 ARG 17 HB2 0.04 0.11 0.08 -0.04 1.90 2.09 1xgsA1 ARG 17 HB3 0.04 0.12 0.15 -0.04 1.80 2.07 1xgsA1 ARG 17 HG2 0.02 -0.07 -0.17 -0.04 1.67 1.42 1xgsA1 ARG 17 HG3 0.02 -0.03 -0.06 -0.04 1.67 1.56 1xgsA1 ARG 17 HD2 0.01 -0.04 -0.18 -0.04 3.22 2.96 1xgsA1 ARG 17 HD3 0.04 -0.01 -0.10 -0.04 3.22 3.12 1xgsA1 GLU 18 H 0.03 0.76 -0.06 -0.55 8.60 8.78 1xgsA1 GLU 18 HA 0.03 -0.01 0.44 -0.75 4.29 3.99 1xgsA1 GLU 18 HB2 0.02 0.14 0.14 -0.04 2.09 2.34 1xgsA1 GLU 18 HB3 0.02 -0.08 0.06 -0.04 1.99 1.95 1xgsA1 GLU 18 HG2 0.04 0.23 0.03 -0.04 2.34 2.59 1xgsA1 GLU 18 HG3 0.03 -0.06 -0.01 -0.04 2.34 2.26 1xgsA1 LYS 19 H 0.02 0.43 -0.36 -0.55 8.42 7.96 1xgsA1 LYS 19 HA 0.01 0.01 0.42 -0.75 4.32 4.01 1xgsA1 LYS 19 HB2 0.01 0.06 0.08 -0.04 1.87 1.99 1xgsA1 LYS 19 HB3 0.01 0.13 0.16 -0.04 1.79 2.05 1xgsA1 LYS 19 HG2 0.01 -0.02 -0.12 -0.04 1.46 1.29 1xgsA1 LYS 19 HG3 0.01 -0.06 0.01 -0.04 1.46 1.38 1xgsA1 LYS 19 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.62 1xgsA1 LYS 19 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 1xgsA1 LYS 19 HE2 0.01 -0.00 -0.06 -0.04 2.99 2.90 1xgsA1 LYS 19 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 1xgsA1 ALA 20 H 0.02 0.62 -0.05 -0.55 8.40 8.43 1xgsA1 ALA 20 HA 0.02 -0.04 0.26 -0.75 4.34 3.82 1xgsA1 ALA 20 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 1xgsA1 ILE 21 H 0.01 0.40 -0.47 -0.55 8.25 7.65 1xgsA1 ILE 21 HA 0.00 -0.00 0.36 -0.75 4.18 3.79 1xgsA1 ILE 21 HB 0.02 0.18 0.12 -0.04 1.89 2.16 1xgsA1 ILE 21 HG12 0.01 -0.07 -0.04 -0.04 1.49 1.35 1xgsA1 ILE 21 HG13 0.01 0.18 0.02 -0.04 1.21 1.38 1xgsA1 ILE 21 HG23 0.01 -0.02 -0.08 -0.04 0.93 0.79 1xgsA1 ILE 21 HD13 0.03 -0.03 -0.04 -0.04 0.88 0.81 1xgsA1 LYS 22 H 0.01 0.38 -0.18 -0.55 8.42 8.08 1xgsA1 LYS 22 HA 0.00 0.01 0.30 -0.75 4.32 3.88 1xgsA1 LYS 22 HB2 0.01 0.17 0.16 -0.04 1.87 2.17 1xgsA1 LYS 22 HB3 0.00 -0.07 0.04 -0.04 1.79 1.72 1xgsA1 LYS 22 HG2 0.01 0.17 0.11 -0.04 1.46 1.70 1xgsA1 LYS 22 HG3 0.01 -0.05 0.03 -0.04 1.46 1.41 1xgsA1 LYS 22 HD2 0.01 -0.04 0.00 -0.04 1.69 1.62 1xgsA1 LYS 22 HD3 0.00 -0.02 0.03 -0.04 1.68 1.64 1xgsA1 LYS 22 HE2 0.01 0.03 -0.26 -0.04 2.99 2.73 1xgsA1 LYS 22 HE3 0.01 0.01 -0.07 -0.04 2.99 2.91 1xgsA1 LEU 23 H 0.01 0.35 -0.36 -0.55 8.37 7.82 1xgsA1 LEU 23 HA 0.00 0.07 0.54 -0.75 4.35 4.20 1xgsA1 LEU 23 HB2 0.01 0.08 -0.02 -0.04 1.64 1.67 1xgsA1 LEU 23 HB3 0.01 -0.11 0.06 -0.04 1.64 1.56 1xgsA1 LEU 23 HG 0.01 0.25 -0.07 -0.04 1.64 1.79 1xgsA1 LEU 23 HD13 0.01 -0.03 -0.10 -0.04 0.93 0.78 1xgsA1 LEU 23 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.73 1xgsA1 ALA 24 H 0.00 0.43 -0.39 -0.55 8.40 7.90 1xgsA1 ALA 24 HA -0.00 -0.01 0.55 -0.75 4.34 4.12 1xgsA1 ALA 24 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 1xgsA1 ARG 25 H -0.00 0.49 0.01 -0.55 8.46 8.41 1xgsA1 ARG 25 HA -0.01 0.10 0.79 -0.75 4.34 4.47 1xgsA1 ARG 25 HB2 -0.01 -0.01 0.07 -0.04 1.90 1.92 1xgsA1 ARG 25 HB3 -0.00 0.09 -0.09 -0.04 1.80 1.76 1xgsA1 ARG 25 HG2 -0.00 0.12 0.05 -0.04 1.67 1.79 1xgsA1 ARG 25 HG3 -0.00 0.06 -0.16 -0.04 1.67 1.53 1xgsA1 ARG 25 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.14 1xgsA1 ARG 25 HD3 0.00 0.08 0.01 -0.04 3.22 3.27 1xgsA1 PRO 26 HA -0.01 0.05 0.21 -0.51 4.44 4.18 1xgsA1 PRO 26 HB2 -0.01 0.04 0.05 -0.04 2.28 2.33 1xgsA1 PRO 26 HB3 -0.01 -0.07 0.05 -0.04 2.02 1.95 1xgsA1 PRO 26 HG2 -0.01 0.07 0.05 -0.04 2.03 2.10 1xgsA1 PRO 26 HG3 -0.02 -0.00 -0.17 -0.04 2.03 1.80 1xgsA1 PRO 26 HD2 -0.01 0.13 0.17 -0.04 3.68 3.93 1xgsA1 PRO 26 HD3 -0.02 0.09 0.13 -0.04 3.65 3.82 1xgsA1 GLY 27 H -0.01 0.75 0.28 -0.55 8.43 8.90 1xgsA1 GLY 27 HA2 -0.00 -0.02 0.35 -0.51 4.01 3.83 1xgsA1 GLY 27 HA3 -0.00 0.12 0.55 -0.51 4.01 4.16 1xgsA1 MET 28 H -0.00 0.41 -0.22 -0.55 8.47 8.11 1xgsA1 MET 28 HA 0.00 0.03 0.56 -0.75 4.52 4.36 1xgsA1 MET 28 HB2 0.00 0.10 0.16 -0.04 2.15 2.37 1xgsA1 MET 28 HB3 -0.00 -0.03 0.19 -0.04 2.03 2.15 1xgsA1 MET 28 HG2 0.01 0.16 0.00 -0.04 2.63 2.76 1xgsA1 MET 28 HG3 0.01 -0.04 -0.32 -0.04 2.56 2.17 1xgsA1 MET 28 HE3 0.01 0.07 0.05 -0.04 2.10 2.19 1xgsA1 LEU 29 H 0.00 0.14 0.23 -0.55 8.37 8.20 1xgsA1 LEU 29 HA -0.00 0.26 0.69 -0.75 4.35 4.54 1xgsA1 LEU 29 HB2 0.01 -0.03 0.23 -0.04 1.64 1.80 1xgsA1 LEU 29 HB3 0.00 -0.22 0.04 -0.04 1.64 1.43 1xgsA1 LEU 29 HG 0.00 0.08 0.08 -0.04 1.64 1.76 1xgsA1 LEU 29 HD13 0.00 0.00 0.04 -0.04 0.93 0.93 1xgsA1 LEU 29 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.80 1xgsA1 LEU 30 H 0.00 0.72 0.26 -0.55 8.37 8.81 1xgsA1 LEU 30 HA 0.03 0.10 0.34 -0.75 4.35 4.06 1xgsA1 LEU 30 HB2 0.05 -0.05 0.12 -0.04 1.64 1.72 1xgsA1 LEU 30 HB3 0.10 0.02 0.01 -0.04 1.64 1.72 1xgsA1 LEU 30 HG -0.02 0.03 -0.19 -0.04 1.64 1.42 1xgsA1 LEU 30 HD13 -0.04 0.01 -0.04 -0.04 0.93 0.81 1xgsA1 LEU 30 HD23 0.00 0.00 -0.12 -0.04 0.89 0.73 1xgsA1 LEU 31 H 0.01 0.19 -0.13 -0.55 8.37 7.88 1xgsA1 LEU 31 HA 0.04 0.06 0.35 -0.75 4.35 4.05 1xgsA1 LEU 31 HB2 -0.04 0.03 0.12 -0.04 1.64 1.71 1xgsA1 LEU 31 HB3 -0.01 0.03 0.09 -0.04 1.64 1.72 1xgsA1 LEU 31 HG 0.03 0.03 -0.23 -0.04 1.64 1.43 1xgsA1 LEU 31 HD13 0.05 -0.01 -0.17 -0.04 0.93 0.76 1xgsA1 LEU 31 HD23 -0.01 0.03 0.06 -0.04 0.89 0.93 1xgsA1 GLU 32 H 0.02 0.09 -0.26 -0.55 8.60 7.90 1xgsA1 GLU 32 HA 0.02 0.05 0.39 -0.75 4.29 3.99 1xgsA1 GLU 32 HB2 0.01 0.09 0.16 -0.04 2.09 2.32 1xgsA1 GLU 32 HB3 0.02 0.05 -0.03 -0.04 1.99 1.98 1xgsA1 GLU 32 HG2 0.01 0.02 0.04 -0.04 2.34 2.37 1xgsA1 GLU 32 HG3 0.01 -0.06 0.08 -0.04 2.34 2.32 1xgsA1 LEU 33 H 0.03 0.54 -0.19 -0.55 8.37 8.20 1xgsA1 LEU 33 HA 0.03 0.03 0.39 -0.75 4.35 4.05 1xgsA1 LEU 33 HB2 0.02 0.03 0.01 -0.04 1.64 1.66 1xgsA1 LEU 33 HB3 0.04 0.07 0.13 -0.04 1.64 1.83 1xgsA1 LEU 33 HG 0.04 -0.01 -0.16 -0.04 1.64 1.46 1xgsA1 LEU 33 HD13 0.02 0.00 -0.03 -0.04 0.93 0.88 1xgsA1 LEU 33 HD23 0.02 0.01 -0.13 -0.04 0.89 0.75 1xgsA1 ALA 34 H 0.06 0.67 -0.04 -0.55 8.40 8.54 1xgsA1 ALA 34 HA 0.08 0.02 0.33 -0.75 4.34 4.01 1xgsA1 ALA 34 HB3 0.11 0.00 0.09 -0.04 1.41 1.57 1xgsA1 GLU 35 H 0.07 0.57 -0.13 -0.55 8.60 8.55 1xgsA1 GLU 35 HA 0.08 -0.00 0.39 -0.75 4.29 4.01 1xgsA1 GLU 35 HB2 0.04 0.09 0.15 -0.04 2.09 2.34 1xgsA1 GLU 35 HB3 0.04 -0.04 0.03 -0.04 1.99 1.98 1xgsA1 GLU 35 HG2 0.08 0.01 0.05 -0.04 2.34 2.44 1xgsA1 GLU 35 HG3 0.05 -0.06 -0.03 -0.04 2.34 2.27 1xgsA1 SER 36 H 0.04 0.57 -0.16 -0.55 8.46 8.36 1xgsA1 SER 36 HA 0.02 0.00 0.38 -0.75 4.49 4.13 1xgsA1 SER 36 HB2 0.02 0.09 0.09 -0.04 3.95 4.12 1xgsA1 SER 36 HB3 0.01 -0.05 0.01 -0.04 3.93 3.86 1xgsA1 ILE 37 H 0.04 0.55 -0.09 -0.55 8.25 8.19 1xgsA1 ILE 37 HA 0.02 0.03 0.44 -0.75 4.18 3.92 1xgsA1 ILE 37 HB 0.05 0.08 0.19 -0.04 1.89 2.17 1xgsA1 ILE 37 HG12 0.03 0.35 0.09 -0.04 1.49 1.93 1xgsA1 ILE 37 HG13 0.04 -0.05 -0.04 -0.04 1.21 1.12 1xgsA1 ILE 37 HG23 0.03 -0.01 -0.11 -0.04 0.93 0.79 1xgsA1 ILE 37 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.82 1xgsA1 GLU 38 H 0.06 0.61 -0.04 -0.55 8.60 8.68 1xgsA1 GLU 38 HA 0.02 0.02 0.38 -0.75 4.29 3.96 1xgsA1 GLU 38 HB2 0.07 0.09 0.15 -0.04 2.09 2.36 1xgsA1 GLU 38 HB3 0.01 -0.01 0.06 -0.04 1.99 2.00 1xgsA1 GLU 38 HG2 0.16 0.01 0.11 -0.04 2.34 2.58 1xgsA1 GLU 38 HG3 0.13 0.06 0.15 -0.04 2.34 2.64 1xgsA1 LYS 39 H 0.01 0.48 -0.24 -0.55 8.42 8.12 1xgsA1 LYS 39 HA -0.03 0.03 0.51 -0.75 4.32 4.08 1xgsA1 LYS 39 HB2 0.00 0.22 0.21 -0.04 1.87 2.26 1xgsA1 LYS 39 HB3 -0.01 -0.02 -0.00 -0.04 1.79 1.72 1xgsA1 LYS 39 HG2 -0.01 -0.04 0.01 -0.04 1.46 1.38 1xgsA1 LYS 39 HG3 -0.02 -0.03 0.06 -0.04 1.46 1.42 1xgsA1 LYS 39 HD2 -0.03 -0.03 0.00 -0.04 1.69 1.59 1xgsA1 LYS 39 HD3 -0.04 -0.02 -0.05 -0.04 1.68 1.53 1xgsA1 LYS 39 HE2 0.01 0.22 0.04 -0.04 2.99 3.22 1xgsA1 LYS 39 HE3 0.00 -0.09 -0.00 -0.04 2.99 2.86 1xgsA1 MET 40 H 0.00 0.58 -0.13 -0.55 8.47 8.37 1xgsA1 MET 40 HA -0.01 -0.01 0.39 -0.75 4.52 4.14 1xgsA1 MET 40 HB2 0.00 0.04 0.14 -0.04 2.15 2.29 1xgsA1 MET 40 HB3 0.00 0.13 0.19 -0.04 2.03 2.31 1xgsA1 MET 40 HG2 -0.00 -0.01 -0.16 -0.04 2.63 2.41 1xgsA1 MET 40 HG3 -0.00 -0.04 0.04 -0.04 2.56 2.51 1xgsA1 MET 40 HE3 0.01 0.02 0.01 -0.04 2.10 2.10 1xgsA1 ILE 41 H -0.01 0.48 -0.22 -0.55 8.25 7.96 1xgsA1 ILE 41 HA -0.02 -0.02 0.26 -0.75 4.18 3.64 1xgsA1 ILE 41 HB -0.03 0.19 0.09 -0.04 1.89 2.10 1xgsA1 ILE 41 HG12 -0.01 -0.06 -0.08 -0.04 1.49 1.30 1xgsA1 ILE 41 HG13 -0.00 0.35 0.04 -0.04 1.21 1.55 1xgsA1 ILE 41 HG23 -0.04 0.01 -0.40 -0.04 0.93 0.46 1xgsA1 ILE 41 HD13 -0.02 -0.02 -0.07 -0.04 0.88 0.73 1xgsA1 MET 42 H -0.04 0.34 -0.26 -0.55 8.47 7.96 1xgsA1 MET 42 HA -0.05 0.34 0.54 -0.75 4.52 4.60 1xgsA1 MET 42 HB2 -0.05 0.04 0.17 -0.04 2.15 2.27 1xgsA1 MET 42 HB3 -0.06 -0.06 0.12 -0.04 2.03 1.99 1xgsA1 MET 42 HG2 -0.08 0.04 0.11 -0.04 2.63 2.66 1xgsA1 MET 42 HG3 -0.07 0.34 0.21 -0.04 2.56 3.00 1xgsA1 MET 42 HE3 -0.13 0.01 0.08 -0.04 2.10 2.01 1xgsA1 GLU 43 H -0.02 0.50 -0.09 -0.55 8.60 8.44 1xgsA1 GLU 43 HA -0.02 -0.00 0.41 -0.75 4.29 3.92 1xgsA1 GLU 43 HB2 -0.01 0.10 0.18 -0.04 2.09 2.32 1xgsA1 GLU 43 HB3 -0.01 -0.07 0.02 -0.04 1.99 1.88 1xgsA1 GLU 43 HG2 -0.01 -0.07 0.03 -0.04 2.34 2.24 1xgsA1 GLU 43 HG3 -0.02 0.19 0.03 -0.04 2.34 2.49 1xgsA1 LEU 44 H -0.02 0.52 -0.21 -0.55 8.37 8.11 1xgsA1 LEU 44 HA -0.01 0.04 0.54 -0.75 4.35 4.16 1xgsA1 LEU 44 HB2 -0.01 0.09 0.07 -0.04 1.64 1.75 1xgsA1 LEU 44 HB3 -0.01 -0.08 0.08 -0.04 1.64 1.59 1xgsA1 LEU 44 HG -0.01 0.13 0.01 -0.04 1.64 1.73 1xgsA1 LEU 44 HD13 -0.00 -0.03 -0.06 -0.04 0.93 0.79 1xgsA1 LEU 44 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.80 1xgsA1 GLY 45 H -0.03 0.30 -0.45 -0.55 8.43 7.71 1xgsA1 GLY 45 HA2 -0.03 0.03 0.27 -0.51 4.01 3.77 1xgsA1 GLY 45 HA3 -0.02 0.10 0.83 -0.51 4.01 4.41 1xgsA1 GLY 46 H -0.04 0.51 0.14 -0.55 8.43 8.48 1xgsA1 GLY 46 HA2 -0.09 0.18 0.98 -0.51 4.01 4.58 1xgsA1 GLY 46 HA3 -0.06 -0.06 0.27 -0.51 4.01 3.65 1xgsA1 LYS 47 H -0.25 0.44 0.31 -0.55 8.42 8.36 1xgsA1 LYS 47 HA -0.11 0.20 0.85 -0.75 4.32 4.51 1xgsA1 LYS 47 HB2 -0.58 -0.09 0.08 -0.04 1.87 1.24 1xgsA1 LYS 47 HB3 -0.06 0.15 -0.02 -0.04 1.79 1.82 1xgsA1 LYS 47 HG2 -0.08 0.03 0.08 -0.04 1.46 1.46 1xgsA1 LYS 47 HG3 -0.11 -0.03 -0.13 -0.04 1.46 1.15 1xgsA1 LYS 47 HD2 0.09 0.11 0.03 -0.04 1.69 1.89 1xgsA1 LYS 47 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.63 1xgsA1 LYS 47 HE2 0.02 -0.05 -0.01 -0.04 2.99 2.90 1xgsA1 LYS 47 HE3 -0.10 -0.09 -0.03 -0.04 2.99 2.73 1xgsA1 PRO 48 HA 0.00 0.20 0.63 -0.51 4.44 4.76 1xgsA1 PRO 48 HB2 0.34 0.01 -0.03 -0.04 2.28 2.56 1xgsA1 PRO 48 HB3 0.15 0.08 0.15 -0.04 2.02 2.35 1xgsA1 PRO 48 HG2 -0.17 -0.02 0.09 -0.04 2.03 1.89 1xgsA1 PRO 48 HG3 -0.02 0.05 0.12 -0.04 2.03 2.13 1xgsA1 PRO 48 HD2 -0.09 0.13 0.18 -0.04 3.68 3.85 1xgsA1 PRO 48 HD3 -0.10 0.15 0.23 -0.04 3.65 3.89 1xgsA1 ALA 49 H -0.05 0.41 -0.17 -0.55 8.40 8.04 1xgsA1 ALA 49 HA 0.32 0.12 0.52 -0.75 4.34 4.53 1xgsA1 ALA 49 HB3 0.14 -0.04 -0.25 -0.04 1.41 1.22 1xgsA1 PHE 50 H -0.12 0.22 -0.05 -0.55 8.34 7.83 1xgsA1 PHE 50 HA 0.14 0.36 0.24 -0.75 4.62 4.61 1xgsA1 PHE 50 HB2 0.00 0.02 -0.02 -0.04 3.15 3.11 1xgsA1 PHE 50 HB3 0.07 0.12 0.01 -0.04 3.06 3.21 1xgsA1 PHE 50 HD2 0.07 0.23 -0.37 -0.04 7.28 7.17 1xgsA1 PHE 50 HE2 0.08 0.07 -0.28 -0.04 7.38 7.21 1xgsA1 PHE 50 HZ 0.08 0.05 -0.52 -0.04 7.32 6.89 1xgsA1 PRO 51 HA 0.35 0.04 0.53 -0.51 4.44 4.85 1xgsA1 PRO 51 HB2 -0.12 0.09 -0.08 -0.04 2.28 2.14 1xgsA1 PRO 51 HB3 -0.76 -0.09 0.06 -0.04 2.02 1.19 1xgsA1 PRO 51 HG2 -0.08 0.04 -0.14 -0.04 2.03 1.80 1xgsA1 PRO 51 HG3 -0.40 0.00 -0.20 -0.04 2.03 1.39 1xgsA1 PRO 51 HD2 0.01 0.10 -0.07 -0.04 3.68 3.68 1xgsA1 PRO 51 HD3 -0.48 0.14 -0.24 -0.04 3.65 3.04 1xgsA1 VAL 52 H 0.20 0.05 0.18 -0.55 8.24 8.12 1xgsA1 VAL 52 HA 0.13 0.16 0.53 -0.75 4.13 4.20 1xgsA1 VAL 52 HB 0.12 -0.10 0.19 -0.04 2.12 2.29 1xgsA1 VAL 52 HG13 0.09 0.00 -0.23 -0.04 0.97 0.79 1xgsA1 VAL 52 HG23 0.07 -0.01 0.08 -0.04 0.95 1.06 1xgsA1 ASN 53 H 0.23 0.51 0.37 -0.55 8.53 9.10 1xgsA1 ASN 53 HA 0.14 0.26 0.74 -0.75 4.76 5.14 1xgsA1 ASN 53 HB2 0.19 0.03 0.22 -0.04 2.88 3.28 1xgsA1 ASN 53 HB3 0.13 -0.10 -0.01 -0.04 2.79 2.77 1xgsA1 ASN 53 HD21 0.08 -0.06 -0.18 -0.04 7.03 6.83 1xgsA1 ASN 53 HD22 0.23 0.27 -0.27 -0.04 7.74 7.93 1xgsA1 LEU 54 H 0.20 0.68 0.16 -0.55 8.37 8.87 1xgsA1 LEU 54 HA 0.07 0.28 0.87 -0.75 4.35 4.82 1xgsA1 LEU 54 HB2 0.17 -0.07 0.11 -0.04 1.64 1.82 1xgsA1 LEU 54 HB3 0.06 -0.06 0.01 -0.04 1.64 1.62 1xgsA1 LEU 54 HG 0.11 0.01 -0.59 -0.04 1.64 1.13 1xgsA1 LEU 54 HD13 0.09 -0.05 -0.05 -0.04 0.93 0.88 1xgsA1 LEU 54 HD23 0.05 0.03 -0.06 -0.04 0.89 0.87 1xgsA1 SER 55 H 0.06 0.66 0.11 -0.55 8.46 8.74 1xgsA1 SER 55 HA 0.01 0.03 0.86 -0.75 4.49 4.63 1xgsA1 SER 55 HB2 0.06 0.12 -0.09 -0.04 3.95 3.99 1xgsA1 SER 55 HB3 0.05 0.08 -0.47 -0.04 3.93 3.55 1xgsA1 ILE 56 H -0.10 0.11 0.16 -0.55 8.25 7.87 1xgsA1 ILE 56 HA 0.00 0.33 0.90 -0.75 4.18 4.65 1xgsA1 ILE 56 HB -0.10 -0.03 0.11 -0.04 1.89 1.84 1xgsA1 ILE 56 HG12 -0.03 -0.01 -0.15 -0.04 1.49 1.25 1xgsA1 ILE 56 HG13 -0.06 -0.00 -0.28 -0.04 1.21 0.82 1xgsA1 ILE 56 HG23 -0.01 -0.03 -0.16 -0.04 0.93 0.69 1xgsA1 ILE 56 HD13 -0.10 -0.00 -0.10 -0.04 0.88 0.64 1xgsA1 ASN 57 H 0.06 0.58 0.36 -0.55 8.53 8.99 1xgsA1 ASN 57 HA 0.00 0.01 0.53 -0.75 4.76 4.55 1xgsA1 ASN 57 HB2 -0.00 0.09 -0.02 -0.04 2.88 2.91 1xgsA1 ASN 57 HB3 -0.01 0.02 0.18 -0.04 2.79 2.94 1xgsA1 ASN 57 HD21 0.06 0.02 -0.01 -0.04 7.03 7.06 1xgsA1 ASN 57 HD22 0.02 0.04 -0.01 -0.04 7.74 7.75 1xgsA1 GLU 58 H -0.02 0.13 0.20 -0.55 8.60 8.35 1xgsA1 GLU 58 HA -0.04 0.25 0.44 -0.75 4.29 4.20 1xgsA1 GLU 58 HB2 -0.03 -0.12 -0.04 -0.04 2.09 1.86 1xgsA1 GLU 58 HB3 -0.03 0.08 -0.13 -0.04 1.99 1.87 1xgsA1 GLU 58 HG2 -0.02 0.04 -0.35 -0.04 2.34 1.96 1xgsA1 GLU 58 HG3 -0.02 0.00 -0.03 -0.04 2.34 2.25 1xgsA1 ILE 59 H -0.02 0.45 -0.22 -0.55 8.25 7.90 1xgsA1 ILE 59 HA -0.01 0.10 0.74 -0.75 4.18 4.25 1xgsA1 ILE 59 HB -0.03 -0.06 0.10 -0.04 1.89 1.85 1xgsA1 ILE 59 HG12 -0.04 -0.01 0.07 -0.04 1.49 1.47 1xgsA1 ILE 59 HG13 -0.08 -0.05 0.05 -0.04 1.21 1.09 1xgsA1 ILE 59 HG23 0.06 -0.01 -0.10 -0.04 0.93 0.84 1xgsA1 ILE 59 HD13 0.01 0.00 -0.09 -0.04 0.88 0.77 1xgsA1 ALA 60 H -0.04 0.49 0.25 -0.55 8.40 8.55 1xgsA1 ALA 60 HA 0.06 0.15 0.46 -0.75 4.34 4.25 1xgsA1 ALA 60 HB3 -0.16 -0.03 -0.15 -0.04 1.41 1.03 1xgsA1 ALA 61 H -0.05 0.40 0.15 -0.55 8.40 8.35 1xgsA1 ALA 61 HA 0.06 0.09 0.38 -0.75 4.34 4.12 1xgsA1 ALA 61 HB3 -0.17 0.04 -0.16 -0.04 1.41 1.08 1xgsA1 HIS 62 H 0.12 0.19 0.04 -0.55 8.41 8.23 1xgsA1 HIS 62 HA -0.08 0.07 0.21 -0.75 4.63 4.07 1xgsA1 HIS 62 HB2 -0.07 0.06 0.00 -0.04 3.26 3.22 1xgsA1 HIS 62 HB3 -0.10 0.11 0.05 -0.04 3.20 3.22 1xgsA1 HIS 62 HD2 -0.20 -0.03 -0.05 -0.04 6.97 6.65 1xgsA1 HIS 62 HE1 -0.46 0.01 -0.10 -0.04 7.75 7.15 1xgsA1 TYR 63 H 0.19 0.06 -0.35 -0.55 8.29 7.64 1xgsA1 TYR 63 HA 0.03 0.22 0.94 -0.75 4.56 5.00 1xgsA1 TYR 63 HB2 0.03 0.01 -0.09 -0.04 3.06 2.97 1xgsA1 TYR 63 HB3 0.04 0.03 -0.12 -0.04 2.98 2.89 1xgsA1 TYR 63 HD2 0.04 0.03 -0.21 -0.04 7.15 6.97 1xgsA1 TYR 63 HE2 0.06 -0.05 -0.09 -0.04 6.85 6.73 1xgsA1 THR 64 H -0.41 0.31 0.06 -0.55 8.28 7.69 1xgsA1 THR 64 HA 0.08 0.20 0.70 -0.75 4.39 4.61 1xgsA1 THR 64 HB -0.03 0.01 -0.26 -0.04 4.32 4.00 1xgsA1 THR 64 HG23 -0.15 -0.02 -0.04 -0.04 1.22 0.97 1xgsA1 PRO 65 HA 0.02 0.01 0.42 -0.51 4.44 4.39 1xgsA1 PRO 65 HB2 0.05 0.03 -0.09 -0.04 2.28 2.23 1xgsA1 PRO 65 HB3 0.01 -0.06 0.04 -0.04 2.02 1.96 1xgsA1 PRO 65 HG2 0.10 0.17 -0.35 -0.04 2.03 1.91 1xgsA1 PRO 65 HG3 0.23 0.02 -0.06 -0.04 2.03 2.19 1xgsA1 PRO 65 HD2 0.10 0.13 0.12 -0.04 3.68 3.99 1xgsA1 PRO 65 HD3 0.17 0.20 0.13 -0.04 3.65 4.11 1xgsA1 TYR 66 H -0.47 0.16 0.24 -0.55 8.29 7.67 1xgsA1 TYR 66 HA 0.10 0.10 0.76 -0.75 4.56 4.76 1xgsA1 TYR 66 HB2 0.21 0.03 0.10 -0.04 3.06 3.36 1xgsA1 TYR 66 HB3 0.10 0.08 0.01 -0.04 2.98 3.13 1xgsA1 TYR 66 HD2 0.00 0.19 -0.14 -0.04 7.15 7.16 1xgsA1 TYR 66 HE2 0.07 0.05 -0.10 -0.04 6.85 6.83 1xgsA1 LYS 67 H 0.21 0.15 0.15 -0.55 8.42 8.38 1xgsA1 LYS 67 HA 0.05 0.02 0.53 -0.75 4.32 4.17 1xgsA1 LYS 67 HB2 0.13 0.00 0.18 -0.04 1.87 2.15 1xgsA1 LYS 67 HB3 0.08 0.05 0.04 -0.04 1.79 1.92 1xgsA1 LYS 67 HG2 0.11 -0.03 0.10 -0.04 1.46 1.60 1xgsA1 LYS 67 HG3 0.07 0.07 0.02 -0.04 1.46 1.59 1xgsA1 LYS 67 HD2 0.05 0.02 0.02 -0.04 1.69 1.74 1xgsA1 LYS 67 HD3 0.06 -0.06 0.03 -0.04 1.68 1.67 1xgsA1 LYS 67 HE2 0.09 0.01 -0.04 -0.04 2.99 3.01 1xgsA1 LYS 67 HE3 0.06 0.04 -0.03 -0.04 2.99 3.01 1xgsA1 GLY 68 H -0.00 0.15 0.24 -0.55 8.43 8.27 1xgsA1 GLY 68 HA2 0.03 0.02 0.32 -0.51 4.01 3.87 1xgsA1 GLY 68 HA3 0.11 0.18 0.74 -0.51 4.01 4.53 1xgsA1 ASP 69 H -0.28 0.42 0.04 -0.55 8.40 8.03 1xgsA1 ASP 69 HA -0.31 0.07 0.60 -0.75 4.63 4.24 1xgsA1 ASP 69 HB2 -1.46 -0.03 0.21 -0.04 2.71 1.39 1xgsA1 ASP 69 HB3 -0.33 -0.01 0.28 -0.04 2.70 2.60 1xgsA1 THR 70 H -0.02 0.18 0.21 -0.55 8.28 8.09 1xgsA1 THR 70 HA -0.02 0.20 0.78 -0.75 4.39 4.59 1xgsA1 THR 70 HB 0.00 0.01 0.16 -0.04 4.32 4.45 1xgsA1 THR 70 HG23 0.01 0.05 -0.04 -0.04 1.22 1.20 1xgsA1 THR 71 H -0.02 -0.01 -0.14 -0.55 8.28 7.55 1xgsA1 THR 71 HA -0.01 0.08 0.43 -0.75 4.39 4.14 1xgsA1 THR 71 HB -0.02 -0.10 0.09 -0.04 4.32 4.26 1xgsA1 THR 71 HG23 -0.09 0.03 -0.10 -0.04 1.22 1.03 1xgsA1 VAL 72 H -0.02 0.20 0.25 -0.55 8.24 8.12 1xgsA1 VAL 72 HA -0.01 0.21 0.96 -0.75 4.13 4.54 1xgsA1 VAL 72 HB -0.01 -0.01 -0.16 -0.04 2.12 1.91 1xgsA1 VAL 72 HG13 -0.00 0.04 -0.19 -0.04 0.97 0.78 1xgsA1 VAL 72 HG23 -0.01 -0.01 -0.07 -0.04 0.95 0.82 1xgsA1 LEU 73 H -0.01 0.57 0.17 -0.55 8.37 8.56 1xgsA1 LEU 73 HA -0.02 0.03 0.51 -0.75 4.35 4.12 1xgsA1 LEU 73 HB2 -0.01 0.06 0.08 -0.04 1.64 1.73 1xgsA1 LEU 73 HB3 -0.02 0.03 -0.13 -0.04 1.64 1.48 1xgsA1 LEU 73 HG -0.01 0.03 -0.05 -0.04 1.64 1.57 1xgsA1 LEU 73 HD13 -0.01 0.03 -0.07 -0.04 0.93 0.84 1xgsA1 LEU 73 HD23 -0.02 -0.00 -0.11 -0.04 0.89 0.72 1xgsA1 LYS 74 H -0.01 0.16 0.20 -0.55 8.42 8.21 1xgsA1 LYS 74 HA -0.01 0.12 0.85 -0.75 4.32 4.53 1xgsA1 LYS 74 HB2 -0.01 -0.06 0.08 -0.04 1.87 1.84 1xgsA1 LYS 74 HB3 -0.01 0.12 0.06 -0.04 1.79 1.93 1xgsA1 LYS 74 HG2 -0.01 0.01 0.00 -0.04 1.46 1.43 1xgsA1 LYS 74 HG3 -0.01 0.06 -0.11 -0.04 1.46 1.36 1xgsA1 LYS 74 HD2 -0.00 0.03 0.01 -0.04 1.69 1.69 1xgsA1 LYS 74 HD3 -0.00 -0.00 0.00 -0.04 1.68 1.63 1xgsA1 LYS 74 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.95 1xgsA1 LYS 74 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1xgsA1 GLU 75 H -0.01 0.11 0.13 -0.55 8.60 8.28 1xgsA1 GLU 75 HA -0.03 0.16 0.35 -0.75 4.29 4.02 1xgsA1 GLU 75 HB2 -0.02 -0.01 0.12 -0.04 2.09 2.14 1xgsA1 GLU 75 HB3 -0.01 -0.05 0.14 -0.04 1.99 2.03 1xgsA1 GLU 75 HG2 -0.03 0.00 -0.15 -0.04 2.34 2.12 1xgsA1 GLU 75 HG3 -0.03 0.11 0.08 -0.04 2.34 2.46 1xgsA1 GLY 76 H -0.06 0.71 0.16 -0.55 8.43 8.69 1xgsA1 GLY 76 HA2 -0.09 -0.00 0.28 -0.51 4.01 3.69 1xgsA1 GLY 76 HA3 -0.02 0.13 0.60 -0.51 4.01 4.21 1xgsA1 ASP 77 H -0.03 0.44 -0.36 -0.55 8.40 7.90 1xgsA1 ASP 77 HA 0.07 0.00 0.42 -0.75 4.63 4.36 1xgsA1 ASP 77 HB2 -0.02 0.10 0.16 -0.04 2.71 2.91 1xgsA1 ASP 77 HB3 0.00 -0.01 -0.12 -0.04 2.70 2.53 1xgsA1 TYR 78 H 0.28 0.08 0.23 -0.55 8.29 8.33 1xgsA1 TYR 78 HA -0.03 0.22 0.85 -0.75 4.56 4.85 1xgsA1 TYR 78 HB2 -0.03 -0.13 0.36 -0.04 3.06 3.22 1xgsA1 TYR 78 HB3 -0.04 0.12 0.14 -0.04 2.98 3.16 1xgsA1 TYR 78 HD2 -0.02 -0.03 0.04 -0.04 7.15 7.10 1xgsA1 TYR 78 HE2 -0.02 -0.07 0.00 -0.04 6.85 6.72 1xgsA1 LEU 79 H -0.02 0.69 0.29 -0.55 8.37 8.79 1xgsA1 LEU 79 HA 0.01 0.12 0.77 -0.75 4.35 4.49 1xgsA1 LEU 79 HB2 -0.01 -0.08 -0.03 -0.04 1.64 1.47 1xgsA1 LEU 79 HB3 -0.02 0.03 0.16 -0.04 1.64 1.77 1xgsA1 LEU 79 HG -0.01 0.04 -0.47 -0.04 1.64 1.15 1xgsA1 LEU 79 HD13 0.00 -0.01 -0.22 -0.04 0.93 0.66 1xgsA1 LEU 79 HD23 -0.00 -0.00 -0.09 -0.04 0.89 0.74 1xgsA1 LYS 80 H -0.00 0.76 0.28 -0.55 8.42 8.90 1xgsA1 LYS 80 HA -0.11 0.24 1.02 -0.75 4.32 4.71 1xgsA1 LYS 80 HB2 0.01 0.06 0.23 -0.04 1.87 2.13 1xgsA1 LYS 80 HB3 -0.06 -0.02 0.00 -0.04 1.79 1.67 1xgsA1 LYS 80 HG2 -0.15 -0.14 -0.01 -0.04 1.46 1.12 1xgsA1 LYS 80 HG3 -0.03 -0.02 -0.10 -0.04 1.46 1.28 1xgsA1 LYS 80 HD2 0.05 0.02 -0.13 -0.04 1.69 1.59 1xgsA1 LYS 80 HD3 0.01 -0.07 -0.41 -0.04 1.68 1.17 1xgsA1 LYS 80 HE2 0.05 -0.09 -0.02 -0.04 2.99 2.88 1xgsA1 LYS 80 HE3 0.08 -0.13 0.04 -0.04 2.99 2.94 1xgsA1 ILE 81 H -0.08 0.68 0.31 -0.55 8.25 8.61 1xgsA1 ILE 81 HA 0.03 0.28 0.97 -0.75 4.18 4.71 1xgsA1 ILE 81 HB -0.02 -0.05 0.17 -0.04 1.89 1.95 1xgsA1 ILE 81 HG12 0.01 -0.02 -0.12 -0.04 1.49 1.32 1xgsA1 ILE 81 HG13 -0.02 -0.02 -0.29 -0.04 1.21 0.83 1xgsA1 ILE 81 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.76 1xgsA1 ILE 81 HD13 -0.01 -0.01 -0.19 -0.04 0.88 0.63 1xgsA1 ASP 82 H 0.10 0.58 0.21 -0.55 8.40 8.74 1xgsA1 ASP 82 HA 0.09 0.24 1.08 -0.75 4.63 5.29 1xgsA1 ASP 82 HB2 0.07 -0.02 -0.13 -0.04 2.71 2.59 1xgsA1 ASP 82 HB3 0.19 -0.09 0.10 -0.04 2.70 2.86 1xgsA1 VAL 83 H 0.14 0.75 0.33 -0.55 8.24 8.92 1xgsA1 VAL 83 HA -0.03 0.15 1.03 -0.75 4.13 4.53 1xgsA1 VAL 83 HB -0.04 0.01 -0.01 -0.04 2.12 2.04 1xgsA1 VAL 83 HG13 0.04 -0.01 -0.27 -0.04 0.97 0.69 1xgsA1 VAL 83 HG23 0.03 0.01 -0.08 -0.04 0.95 0.87 1xgsA1 GLY 84 H -0.68 0.26 0.19 -0.55 8.43 7.66 1xgsA1 GLY 84 HA2 -0.07 0.42 1.10 -0.51 4.01 4.95 1xgsA1 GLY 84 HA3 -0.76 -0.02 0.33 -0.51 4.01 3.05 1xgsA1 VAL 85 H 0.01 0.56 0.37 -0.55 8.24 8.63 1xgsA1 VAL 85 HA -0.01 0.23 0.98 -0.75 4.13 4.57 1xgsA1 VAL 85 HB 0.01 0.07 0.06 -0.04 2.12 2.22 1xgsA1 VAL 85 HG13 -0.03 0.01 -0.10 -0.04 0.97 0.81 1xgsA1 VAL 85 HG23 -0.03 -0.02 -0.33 -0.04 0.95 0.53 1xgsA1 HIS 86 H -0.03 0.70 0.28 -0.55 8.41 8.81 1xgsA1 HIS 86 HA 0.02 0.47 0.76 -0.75 4.63 5.13 1xgsA1 HIS 86 HB2 -0.07 -0.09 -0.41 -0.04 3.26 2.65 1xgsA1 HIS 86 HB3 0.03 0.00 -0.31 -0.04 3.20 2.88 1xgsA1 HIS 86 HD2 0.10 0.19 -0.46 -0.04 6.97 6.75 1xgsA1 HIS 86 HE1 0.19 0.04 -0.07 -0.04 7.75 7.87 1xgsA1 ILE 87 H 0.15 0.57 0.06 -0.55 8.25 8.48 1xgsA1 ILE 87 HA -0.04 0.20 0.79 -0.75 4.18 4.37 1xgsA1 ILE 87 HB 0.11 -0.03 0.21 -0.04 1.89 2.14 1xgsA1 ILE 87 HG12 0.03 -0.05 -0.32 -0.04 1.49 1.10 1xgsA1 ILE 87 HG13 0.02 -0.04 -0.08 -0.04 1.21 1.07 1xgsA1 ILE 87 HG23 0.05 0.01 0.00 -0.04 0.93 0.95 1xgsA1 ILE 87 HD13 -0.04 0.06 0.01 -0.04 0.88 0.87 1xgsA1 ASP 88 H 0.08 0.25 -0.01 -0.55 8.40 8.18 1xgsA1 ASP 88 HA 0.19 0.10 0.32 -0.75 4.63 4.49 1xgsA1 ASP 88 HB2 0.20 0.10 -0.06 -0.04 2.71 2.91 1xgsA1 ASP 88 HB3 0.15 0.02 0.19 -0.04 2.70 3.02 1xgsA1 GLY 89 H 0.26 0.09 -0.31 -0.55 8.43 7.92 1xgsA1 GLY 89 HA2 -1.57 0.05 0.29 -0.51 4.01 2.27 1xgsA1 GLY 89 HA3 -1.39 0.21 0.60 -0.51 4.01 2.91 1xgsA1 PHE 90 H -0.08 0.48 -0.44 -0.55 8.34 7.74 1xgsA1 PHE 90 HA -0.05 0.06 0.60 -0.75 4.62 4.47 1xgsA1 PHE 90 HB2 -0.01 0.04 0.01 -0.04 3.15 3.15 1xgsA1 PHE 90 HB3 -0.01 -0.00 -0.11 -0.04 3.06 2.89 1xgsA1 PHE 90 HD2 -0.02 0.12 0.04 -0.04 7.28 7.38 1xgsA1 PHE 90 HE2 0.00 0.05 0.06 -0.04 7.38 7.45 1xgsA1 PHE 90 HZ 0.01 0.05 0.08 -0.04 7.32 7.42 1xgsA1 ILE 91 H 0.08 0.17 0.14 -0.55 8.25 8.08 1xgsA1 ILE 91 HA 0.12 0.39 0.88 -0.75 4.18 4.81 1xgsA1 ILE 91 HB 0.06 0.00 -0.00 -0.04 1.89 1.91 1xgsA1 ILE 91 HG12 0.09 0.01 -0.18 -0.04 1.49 1.37 1xgsA1 ILE 91 HG13 -0.02 -0.06 -0.33 -0.04 1.21 0.76 1xgsA1 ILE 91 HG23 0.16 -0.02 -0.31 -0.04 0.93 0.72 1xgsA1 ILE 91 HD13 0.01 0.03 -0.12 -0.04 0.88 0.76 1xgsA1 ALA 92 H 0.10 0.60 0.31 -0.55 8.40 8.86 1xgsA1 ALA 92 HA 0.08 0.08 0.68 -0.75 4.34 4.42 1xgsA1 ALA 92 HB3 0.06 -0.00 -0.21 -0.04 1.41 1.21 1xgsA1 ASP 93 H 0.11 0.20 0.04 -0.55 8.40 8.20 1xgsA1 ASP 93 HA 0.28 0.25 0.89 -0.75 4.63 5.29 1xgsA1 ASP 93 HB2 0.29 0.00 -0.18 -0.04 2.71 2.77 1xgsA1 ASP 93 HB3 0.12 -0.04 0.01 -0.04 2.70 2.75 1xgsA1 THR 94 H 0.17 0.77 0.29 -0.55 8.28 8.97 1xgsA1 THR 94 HA 0.07 0.14 0.52 -0.75 4.39 4.36 1xgsA1 THR 94 HB 0.14 -0.13 -0.16 -0.04 4.32 4.13 1xgsA1 THR 94 HG23 0.08 0.00 -0.14 -0.04 1.22 1.11 1xgsA1 ALA 95 H -0.06 0.55 0.36 -0.55 8.40 8.71 1xgsA1 ALA 95 HA -0.02 0.30 0.83 -0.75 4.34 4.69 1xgsA1 ALA 95 HB3 -0.08 -0.01 -0.22 -0.04 1.41 1.05 1xgsA1 VAL 96 H -0.15 0.56 0.38 -0.55 8.24 8.49 1xgsA1 VAL 96 HA -0.58 0.08 0.92 -0.75 4.13 3.80 1xgsA1 VAL 96 HB -0.02 0.02 -0.13 -0.04 2.12 1.94 1xgsA1 VAL 96 HG13 -0.04 0.01 -0.07 -0.04 0.97 0.83 1xgsA1 VAL 96 HG23 0.13 0.04 0.07 -0.04 0.95 1.14 1xgsA1 THR 97 H -1.07 0.15 0.28 -0.55 8.28 7.10 1xgsA1 THR 97 HA -0.21 0.38 1.03 -0.75 4.39 4.85 1xgsA1 THR 97 HB -0.29 -0.09 0.12 -0.04 4.32 4.02 1xgsA1 THR 97 HG23 0.04 -0.01 -0.15 -0.04 1.22 1.06 1xgsA1 VAL 98 H -0.06 0.63 0.29 -0.55 8.24 8.55 1xgsA1 VAL 98 HA -0.01 0.13 0.80 -0.75 4.13 4.30 1xgsA1 VAL 98 HB -0.04 -0.05 0.11 -0.04 2.12 2.11 1xgsA1 VAL 98 HG13 -0.03 0.02 -0.16 -0.04 0.97 0.77 1xgsA1 VAL 98 HG23 -0.02 0.02 -0.15 -0.04 0.95 0.76 1xgsA1 ARG 99 H -0.09 0.22 -0.04 -0.55 8.46 7.99 1xgsA1 ARG 99 HA -0.34 0.27 0.80 -0.75 4.34 4.31 1xgsA1 ARG 99 HB2 -0.43 -0.12 -0.03 -0.04 1.90 1.28 1xgsA1 ARG 99 HB3 -0.20 0.05 -0.08 -0.04 1.80 1.52 1xgsA1 ARG 99 HG2 -0.27 -0.06 -0.17 -0.04 1.67 1.13 1xgsA1 ARG 99 HG3 -0.73 0.18 -0.21 -0.04 1.67 0.87 1xgsA1 ARG 99 HD2 -0.32 0.02 0.00 -0.04 3.22 2.88 1xgsA1 ARG 99 HD3 -0.91 -0.11 -0.02 -0.04 3.22 2.13 1xgsA1 VAL 100 H -0.11 0.64 0.06 -0.55 8.24 8.28 1xgsA1 VAL 100 HA -0.05 0.13 0.42 -0.75 4.13 3.87 1xgsA1 VAL 100 HB -0.05 -0.02 0.14 -0.04 2.12 2.16 1xgsA1 VAL 100 HG13 -0.03 0.00 -0.47 -0.04 0.97 0.43 1xgsA1 VAL 100 HG23 -0.03 0.05 -0.01 -0.04 0.95 0.90 1xgsA1 GLY 101 H -0.03 0.29 0.25 -0.55 8.43 8.39 1xgsA1 GLY 101 HA2 -0.02 0.04 0.40 -0.51 4.01 3.92 1xgsA1 GLY 101 HA3 -0.03 -0.04 0.49 -0.51 4.01 3.92 1xgsA1 MET 102 H -0.06 0.64 -0.20 -0.55 8.47 8.30 1xgsA1 MET 102 HA -0.03 0.13 0.88 -0.75 4.52 4.74 1xgsA1 MET 102 HB2 -0.11 0.00 -0.13 -0.04 2.15 1.87 1xgsA1 MET 102 HB3 -0.06 -0.08 0.12 -0.04 2.03 1.97 1xgsA1 MET 102 HG2 -0.04 0.05 -0.05 -0.04 2.63 2.55 1xgsA1 MET 102 HG3 -0.05 0.01 -0.49 -0.04 2.56 1.99 1xgsA1 MET 102 HE3 -0.02 -0.01 0.01 -0.04 2.10 2.04 1xgsA1 GLU 103 H -0.03 0.09 0.15 -0.55 8.60 8.27 1xgsA1 GLU 103 HA -0.02 0.12 0.68 -0.75 4.29 4.32 1xgsA1 GLU 103 HB2 -0.00 0.02 0.10 -0.04 2.09 2.17 1xgsA1 GLU 103 HB3 -0.01 0.01 0.08 -0.04 1.99 2.03 1xgsA1 GLU 103 HG2 -0.01 -0.07 0.06 -0.04 2.34 2.28 1xgsA1 GLU 103 HG3 -0.00 0.07 -0.05 -0.04 2.34 2.32 1xgsA1 GLU 104 H 0.00 0.12 0.17 -0.55 8.60 8.34 1xgsA1 GLU 104 HA 0.01 0.00 0.42 -0.75 4.29 3.96 1xgsA1 GLU 104 HB2 0.05 -0.03 0.05 -0.04 2.09 2.11 1xgsA1 GLU 104 HB3 0.04 0.06 0.13 -0.04 1.99 2.18 1xgsA1 GLU 104 HG2 0.00 0.03 0.06 -0.04 2.34 2.40 1xgsA1 GLU 104 HG3 0.01 -0.03 0.05 -0.04 2.34 2.33 1xgsA1 ASP 105 H 0.06 0.00 0.16 -0.55 8.40 8.08 1xgsA1 ASP 105 HA 0.05 0.33 0.93 -0.75 4.63 5.19 1xgsA1 ASP 105 HB2 0.10 -0.04 0.20 -0.04 2.71 2.93 1xgsA1 ASP 105 HB3 0.07 0.18 0.01 -0.04 2.70 2.91 1xgsA1 GLU 106 H 0.11 0.22 0.16 -0.55 8.60 8.54 1xgsA1 GLU 106 HA 0.10 0.13 0.36 -0.75 4.29 4.12 1xgsA1 GLU 106 HB2 0.41 0.03 0.03 -0.04 2.09 2.52 1xgsA1 GLU 106 HB3 0.28 0.12 0.07 -0.04 1.99 2.41 1xgsA1 GLU 106 HG2 0.12 0.10 0.05 -0.04 2.34 2.57 1xgsA1 GLU 106 HG3 0.10 0.01 0.05 -0.04 2.34 2.45 1xgsA1 LEU 107 H -0.05 0.07 -0.12 -0.55 8.37 7.72 1xgsA1 LEU 107 HA -1.35 0.17 0.38 -0.75 4.35 2.79 1xgsA1 LEU 107 HB2 -0.51 0.06 0.01 -0.04 1.64 1.16 1xgsA1 LEU 107 HB3 -0.15 -0.08 -0.00 -0.04 1.64 1.36 1xgsA1 LEU 107 HG -0.27 -0.01 -0.38 -0.04 1.64 0.94 1xgsA1 LEU 107 HD13 -0.68 0.02 -0.27 -0.04 0.93 -0.04 1xgsA1 LEU 107 HD23 -0.36 0.03 -0.25 -0.04 0.89 0.27 1xgsA1 MET 108 H 0.03 0.02 -0.27 -0.55 8.47 7.71 1xgsA1 MET 108 HA 0.19 0.06 0.30 -0.75 4.52 4.32 1xgsA1 MET 108 HB2 0.11 -0.01 0.09 -0.04 2.15 2.30 1xgsA1 MET 108 HB3 0.30 0.09 -0.02 -0.04 2.03 2.36 1xgsA1 MET 108 HG2 0.22 0.06 -0.07 -0.04 2.63 2.80 1xgsA1 MET 108 HG3 0.25 -0.08 -0.04 -0.04 2.56 2.65 1xgsA1 MET 108 HE3 0.11 0.01 -0.14 -0.04 2.10 2.04 1xgsA1 GLU 109 H 0.01 0.47 -0.24 -0.55 8.60 8.30 1xgsA1 GLU 109 HA -0.11 0.01 0.37 -0.75 4.29 3.80 1xgsA1 GLU 109 HB2 -0.01 0.01 0.01 -0.04 2.09 2.06 1xgsA1 GLU 109 HB3 0.03 0.07 0.11 -0.04 1.99 2.16 1xgsA1 GLU 109 HG2 0.00 0.04 -0.31 -0.04 2.34 2.02 1xgsA1 GLU 109 HG3 -0.04 -0.04 -0.01 -0.04 2.34 2.21 1xgsA1 ALA 110 H -0.01 0.50 -0.27 -0.55 8.40 8.07 1xgsA1 ALA 110 HA 0.05 0.08 0.37 -0.75 4.34 4.08 1xgsA1 ALA 110 HB3 0.12 0.04 0.10 -0.04 1.41 1.63 1xgsA1 ALA 111 H 0.00 0.39 -0.21 -0.55 8.40 8.04 1xgsA1 ALA 111 HA 0.05 0.03 0.19 -0.75 4.34 3.86 1xgsA1 ALA 111 HB3 0.18 0.03 -0.15 -0.04 1.41 1.44 1xgsA1 LYS 112 H -0.19 0.50 -0.24 -0.55 8.42 7.93 1xgsA1 LYS 112 HA -0.44 0.01 0.43 -0.75 4.32 3.57 1xgsA1 LYS 112 HB2 -1.59 0.01 0.08 -0.04 1.87 0.33 1xgsA1 LYS 112 HB3 -0.43 0.07 0.13 -0.04 1.79 1.52 1xgsA1 LYS 112 HG2 -0.27 -0.01 -0.29 -0.04 1.46 0.85 1xgsA1 LYS 112 HG3 -0.54 -0.02 0.02 -0.04 1.46 0.88 1xgsA1 LYS 112 HD2 -0.26 0.00 -0.03 -0.04 1.69 1.35 1xgsA1 LYS 112 HD3 -0.20 -0.01 -0.04 -0.04 1.68 1.38 1xgsA1 LYS 112 HE2 -0.52 0.01 0.02 -0.04 2.99 2.46 1xgsA1 LYS 112 HE3 -0.66 0.01 -0.03 -0.04 2.99 2.27 1xgsA1 GLU 113 H -0.11 0.74 -0.08 -0.55 8.60 8.61 1xgsA1 GLU 113 HA -0.06 -0.02 0.46 -0.75 4.29 3.92 1xgsA1 GLU 113 HB2 -0.02 0.15 0.11 -0.04 2.09 2.29 1xgsA1 GLU 113 HB3 -0.02 -0.05 -0.01 -0.04 1.99 1.87 1xgsA1 GLU 113 HG2 -0.06 0.15 0.07 -0.04 2.34 2.46 1xgsA1 GLU 113 HG3 -0.02 -0.03 -0.02 -0.04 2.34 2.23 1xgsA1 ALA 114 H -0.01 0.61 -0.28 -0.55 8.40 8.18 1xgsA1 ALA 114 HA 0.01 0.04 0.44 -0.75 4.34 4.08 1xgsA1 ALA 114 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 1xgsA1 LEU 115 H -0.01 0.44 -0.29 -0.55 8.37 7.97 1xgsA1 LEU 115 HA 0.03 -0.01 0.32 -0.75 4.35 3.93 1xgsA1 LEU 115 HB2 0.04 0.08 0.04 -0.04 1.64 1.76 1xgsA1 LEU 115 HB3 -0.01 0.19 0.17 -0.04 1.64 1.94 1xgsA1 LEU 115 HG 0.10 -0.04 -0.30 -0.04 1.64 1.36 1xgsA1 LEU 115 HD13 0.08 0.00 -0.02 -0.04 0.93 0.95 1xgsA1 LEU 115 HD23 -0.03 -0.01 -0.19 -0.04 0.89 0.62 1xgsA1 ASN 116 H -0.02 0.54 -0.06 -0.55 8.53 8.44 1xgsA1 ASN 116 HA 0.02 -0.01 0.40 -0.75 4.76 4.41 1xgsA1 ASN 116 HB2 -0.02 0.09 0.14 -0.04 2.88 3.05 1xgsA1 ASN 116 HB3 -0.01 -0.04 0.02 -0.04 2.79 2.72 1xgsA1 ASN 116 HD21 -0.05 -0.04 -0.04 -0.04 7.03 6.86 1xgsA1 ASN 116 HD22 -0.04 -0.01 -0.03 -0.04 7.74 7.62 1xgsA1 ALA 117 H 0.00 0.53 -0.43 -0.55 8.40 7.96 1xgsA1 ALA 117 HA -0.00 0.00 0.38 -0.75 4.34 3.97 1xgsA1 ALA 117 HB3 0.00 0.03 0.03 -0.04 1.41 1.43 1xgsA1 ALA 118 H 0.01 0.52 -0.12 -0.55 8.40 8.26 1xgsA1 ALA 118 HA 0.00 0.02 0.44 -0.75 4.34 4.05 1xgsA1 ALA 118 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 1xgsA1 ILE 119 H 0.02 0.53 -0.18 -0.55 8.25 8.07 1xgsA1 ILE 119 HA 0.01 -0.02 0.36 -0.75 4.18 3.78 1xgsA1 ILE 119 HB 0.02 0.12 0.11 -0.04 1.89 2.11 1xgsA1 ILE 119 HG12 0.04 -0.08 -0.06 -0.04 1.49 1.35 1xgsA1 ILE 119 HG13 0.05 0.08 0.01 -0.04 1.21 1.31 1xgsA1 ILE 119 HG23 0.00 -0.02 -0.16 -0.04 0.93 0.71 1xgsA1 ILE 119 HD13 0.10 -0.03 -0.11 -0.04 0.88 0.80 1xgsA1 SER 120 H 0.00 0.44 -0.25 -0.55 8.46 8.11 1xgsA1 SER 120 HA -0.00 0.00 0.31 -0.75 4.49 4.05 1xgsA1 SER 120 HB2 -0.00 -0.08 0.09 -0.04 3.95 3.91 1xgsA1 SER 120 HB3 -0.00 0.04 0.12 -0.04 3.93 4.04 1xgsA1 VAL 121 H -0.00 0.24 -0.54 -0.55 8.24 7.39 1xgsA1 VAL 121 HA -0.00 0.16 0.87 -0.75 4.13 4.41 1xgsA1 VAL 121 HB -0.00 -0.10 0.02 -0.04 2.12 1.99 1xgsA1 VAL 121 HG13 -0.00 0.03 -0.06 -0.04 0.97 0.90 1xgsA1 VAL 121 HG23 -0.00 0.03 -0.09 -0.04 0.95 0.84 1xgsA1 ALA 122 H -0.00 0.29 -0.16 -0.55 8.40 7.98 1xgsA1 ALA 122 HA -0.02 -0.04 0.38 -0.75 4.34 3.91 1xgsA1 ALA 122 HB3 -0.01 -0.01 -0.01 -0.04 1.41 1.33 1xgsA1 ARG 123 H -0.00 0.30 0.18 -0.55 8.46 8.38 1xgsA1 ARG 123 HA 0.01 0.16 0.29 -0.75 4.34 4.04 1xgsA1 ARG 123 HB2 0.01 -0.08 -0.19 -0.04 1.90 1.59 1xgsA1 ARG 123 HB3 0.00 0.20 -0.36 -0.04 1.80 1.60 1xgsA1 ARG 123 HG2 -0.00 0.04 -0.26 -0.04 1.67 1.41 1xgsA1 ARG 123 HG3 0.00 0.14 -0.41 -0.04 1.67 1.36 1xgsA1 ARG 123 HD2 0.00 -0.03 -0.08 -0.04 3.22 3.07 1xgsA1 ARG 123 HD3 -0.00 0.05 -0.16 -0.04 3.22 3.06 1xgsA1 ALA 124 H 0.02 0.59 0.14 -0.55 8.40 8.59 1xgsA1 ALA 124 HA 0.02 -0.02 0.16 -0.75 4.34 3.74 1xgsA1 ALA 124 HB3 0.02 -0.01 -0.02 -0.04 1.41 1.35 1xgsA1 GLY 125 H -0.01 0.64 0.24 -0.55 8.43 8.75 1xgsA1 GLY 125 HA2 -0.02 -0.05 0.34 -0.51 4.01 3.76 1xgsA1 GLY 125 HA3 -0.01 0.20 0.81 -0.51 4.01 4.49 1xgsA1 VAL 126 H -0.01 0.35 -0.02 -0.55 8.24 8.01 1xgsA1 VAL 126 HA -0.01 0.13 0.83 -0.75 4.13 4.32 1xgsA1 VAL 126 HB -0.00 -0.02 0.01 -0.04 2.12 2.07 1xgsA1 VAL 126 HG13 -0.01 0.10 -0.09 -0.04 0.97 0.93 1xgsA1 VAL 126 HG23 -0.02 0.06 -0.04 -0.04 0.95 0.91 1xgsA1 GLU 127 H 0.00 0.13 0.20 -0.55 8.60 8.38 1xgsA1 GLU 127 HA 0.00 0.32 0.59 -0.75 4.29 4.45 1xgsA1 GLU 127 HB2 0.03 -0.08 0.15 -0.04 2.09 2.14 1xgsA1 GLU 127 HB3 0.03 0.11 0.16 -0.04 1.99 2.25 1xgsA1 GLU 127 HG2 -0.01 0.13 -0.19 -0.04 2.34 2.24 1xgsA1 GLU 127 HG3 0.00 0.01 0.03 -0.04 2.34 2.34 1xgsA1 ILE 128 H 0.08 0.63 0.26 -0.55 8.25 8.67 1xgsA1 ILE 128 HA -0.03 0.04 0.40 -0.75 4.18 3.83 1xgsA1 ILE 128 HB 0.08 -0.05 0.16 -0.04 1.89 2.04 1xgsA1 ILE 128 HG12 0.20 0.11 0.01 -0.04 1.49 1.77 1xgsA1 ILE 128 HG13 0.10 -0.01 -0.00 -0.04 1.21 1.25 1xgsA1 ILE 128 HG23 0.00 0.03 -0.01 -0.04 0.93 0.91 1xgsA1 ILE 128 HD13 -0.32 -0.00 -0.08 -0.04 0.88 0.44 1xgsA1 LYS 129 H 0.03 0.55 -0.06 -0.55 8.42 8.39 1xgsA1 LYS 129 HA 0.03 -0.01 0.46 -0.75 4.32 4.05 1xgsA1 LYS 129 HB2 0.00 -0.06 0.04 -0.04 1.87 1.81 1xgsA1 LYS 129 HB3 -0.04 0.03 0.17 -0.04 1.79 1.90 1xgsA1 LYS 129 HG2 0.06 0.01 -0.03 -0.04 1.46 1.46 1xgsA1 LYS 129 HG3 0.15 0.00 -0.19 -0.04 1.46 1.38 1xgsA1 LYS 129 HD2 0.11 -0.02 -0.05 -0.04 1.69 1.70 1xgsA1 LYS 129 HD3 0.11 -0.05 -0.05 -0.04 1.68 1.65 1xgsA1 LYS 129 HE2 -0.04 -0.03 -0.31 -0.04 2.99 2.57 1xgsA1 LYS 129 HE3 0.03 -0.01 -0.23 -0.04 2.99 2.74 1xgsA1 GLU 130 H 0.05 0.47 -0.35 -0.55 8.60 8.23 1xgsA1 GLU 130 HA 0.06 0.02 0.42 -0.75 4.29 4.04 1xgsA1 GLU 130 HB2 0.02 0.19 0.03 -0.04 2.09 2.28 1xgsA1 GLU 130 HB3 0.01 0.02 -0.02 -0.04 1.99 1.97 1xgsA1 GLU 130 HG2 0.04 -0.06 0.05 -0.04 2.34 2.33 1xgsA1 GLU 130 HG3 0.01 0.03 0.04 -0.04 2.34 2.38 1xgsA1 LEU 131 H 0.02 0.44 -0.17 -0.55 8.37 8.11 1xgsA1 LEU 131 HA 0.01 0.10 0.56 -0.75 4.35 4.26 1xgsA1 LEU 131 HB2 -0.02 0.13 0.12 -0.04 1.64 1.82 1xgsA1 LEU 131 HB3 -0.02 -0.05 0.01 -0.04 1.64 1.54 1xgsA1 LEU 131 HG -0.05 0.02 -0.03 -0.04 1.64 1.54 1xgsA1 LEU 131 HD13 -0.13 -0.02 -0.08 -0.04 0.93 0.66 1xgsA1 LEU 131 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 1xgsA1 GLY 132 H 0.05 0.34 -0.09 -0.55 8.43 8.18 1xgsA1 GLY 132 HA2 0.05 0.27 0.27 -0.51 4.01 4.09 1xgsA1 GLY 132 HA3 0.08 0.09 0.15 -0.51 4.01 3.81 1xgsA1 LYS 133 H 0.15 0.60 -0.22 -0.55 8.42 8.40 1xgsA1 LYS 133 HA 0.09 -0.05 0.32 -0.75 4.32 3.92 1xgsA1 LYS 133 HB2 0.05 0.05 0.08 -0.04 1.87 2.02 1xgsA1 LYS 133 HB3 -0.01 0.11 0.05 -0.04 1.79 1.91 1xgsA1 LYS 133 HG2 -0.10 -0.03 -0.07 -0.04 1.46 1.21 1xgsA1 LYS 133 HG3 -0.38 -0.04 -0.01 -0.04 1.46 0.98 1xgsA1 LYS 133 HD2 -0.10 0.05 -0.08 -0.04 1.69 1.53 1xgsA1 LYS 133 HD3 -0.17 -0.02 -0.06 -0.04 1.68 1.40 1xgsA1 LYS 133 HE2 -0.54 -0.03 -0.05 -0.04 2.99 2.33 1xgsA1 LYS 133 HE3 -0.19 0.02 -0.05 -0.04 2.99 2.73 1xgsA1 ALA 134 H 0.03 0.41 -0.32 -0.55 8.40 7.97 1xgsA1 ALA 134 HA 0.00 -0.01 0.30 -0.75 4.34 3.88 1xgsA1 ALA 134 HB3 0.01 0.03 -0.02 -0.04 1.41 1.39 1xgsA1 ILE 135 H 0.03 0.58 -0.28 -0.55 8.25 8.04 1xgsA1 ILE 135 HA 0.03 0.00 0.45 -0.75 4.18 3.90 1xgsA1 ILE 135 HB 0.05 0.14 0.13 -0.04 1.89 2.17 1xgsA1 ILE 135 HG12 0.03 -0.03 -0.10 -0.04 1.49 1.35 1xgsA1 ILE 135 HG13 0.03 0.08 0.04 -0.04 1.21 1.32 1xgsA1 ILE 135 HG23 0.06 -0.01 -0.08 -0.04 0.93 0.86 1xgsA1 ILE 135 HD13 0.04 -0.02 -0.14 -0.04 0.88 0.72 1xgsA1 GLU 136 H 0.05 0.64 -0.09 -0.55 8.60 8.66 1xgsA1 GLU 136 HA 0.06 0.04 0.43 -0.75 4.29 4.06 1xgsA1 GLU 136 HB2 0.07 0.08 0.18 -0.04 2.09 2.38 1xgsA1 GLU 136 HB3 0.06 0.02 0.14 -0.04 1.99 2.17 1xgsA1 GLU 136 HG2 0.04 -0.01 -0.15 -0.04 2.34 2.18 1xgsA1 GLU 136 HG3 0.05 0.02 0.16 -0.04 2.34 2.52 1xgsA1 ASN 137 H 0.02 0.68 -0.26 -0.55 8.53 8.42 1xgsA1 ASN 137 HA 0.01 -0.02 0.38 -0.75 4.76 4.38 1xgsA1 ASN 137 HB2 -0.00 0.14 0.10 -0.04 2.88 3.08 1xgsA1 ASN 137 HB3 -0.01 -0.07 -0.01 -0.04 2.79 2.66 1xgsA1 ASN 137 HD21 -0.07 -0.07 -0.05 -0.04 7.03 6.80 1xgsA1 ASN 137 HD22 -0.03 0.00 -0.07 -0.04 7.74 7.60 1xgsA1 GLU 138 H 0.02 0.50 -0.13 -0.55 8.60 8.45 1xgsA1 GLU 138 HA 0.02 0.00 0.38 -0.75 4.29 3.94 1xgsA1 GLU 138 HB2 0.03 0.09 0.08 -0.04 2.09 2.25 1xgsA1 GLU 138 HB3 0.02 -0.07 -0.10 -0.04 1.99 1.80 1xgsA1 GLU 138 HG2 0.01 0.18 0.06 -0.04 2.34 2.55 1xgsA1 GLU 138 HG3 0.01 0.05 -0.17 -0.04 2.34 2.19 1xgsA1 ILE 139 H 0.06 0.49 -0.17 -0.55 8.25 8.08 1xgsA1 ILE 139 HA 0.14 -0.01 0.51 -0.75 4.18 4.07 1xgsA1 ILE 139 HB 0.08 0.12 0.08 -0.04 1.89 2.12 1xgsA1 ILE 139 HG12 0.07 -0.12 -0.28 -0.04 1.49 1.12 1xgsA1 ILE 139 HG13 0.06 0.10 -0.07 -0.04 1.21 1.27 1xgsA1 ILE 139 HG23 0.14 0.01 -0.49 -0.04 0.93 0.55 1xgsA1 ILE 139 HD13 0.07 0.00 -0.10 -0.04 0.88 0.81 1xgsA1 ARG 140 H 0.05 0.65 0.03 -0.55 8.46 8.65 1xgsA1 ARG 140 HA 0.04 0.27 0.44 -0.75 4.34 4.33 1xgsA1 ARG 140 HB2 0.02 0.07 0.16 -0.04 1.90 2.11 1xgsA1 ARG 140 HB3 0.01 -0.08 0.05 -0.04 1.80 1.74 1xgsA1 ARG 140 HG2 0.04 0.10 0.12 -0.04 1.67 1.89 1xgsA1 ARG 140 HG3 0.04 0.11 0.16 -0.04 1.67 1.95 1xgsA1 ARG 140 HD2 0.02 -0.04 0.02 -0.04 3.22 3.17 1xgsA1 ARG 140 HD3 0.02 -0.02 0.04 -0.04 3.22 3.22 1xgsA1 LYS 141 H 0.02 0.61 -0.09 -0.55 8.42 8.40 1xgsA1 LYS 141 HA -0.02 0.03 0.44 -0.75 4.32 4.01 1xgsA1 LYS 141 HB2 -0.01 -0.08 0.12 -0.04 1.87 1.86 1xgsA1 LYS 141 HB3 0.00 0.16 0.16 -0.04 1.79 2.08 1xgsA1 LYS 141 HG2 0.02 0.11 -0.02 -0.04 1.46 1.54 1xgsA1 LYS 141 HG3 0.01 -0.06 -0.27 -0.04 1.46 1.10 1xgsA1 LYS 141 HD2 -0.00 -0.06 -0.03 -0.04 1.69 1.55 1xgsA1 LYS 141 HD3 0.00 0.04 -0.09 -0.04 1.68 1.59 1xgsA1 LYS 141 HE2 0.01 0.05 -0.03 -0.04 2.99 2.98 1xgsA1 LYS 141 HE3 0.01 -0.05 -0.05 -0.04 2.99 2.85 1xgsA1 ARG 142 H 0.03 0.30 -0.58 -0.55 8.46 7.66 1xgsA1 ARG 142 HA -0.03 0.09 0.64 -0.75 4.34 4.29 1xgsA1 ARG 142 HB2 0.23 0.14 0.11 -0.04 1.90 2.34 1xgsA1 ARG 142 HB3 0.20 -0.12 0.13 -0.04 1.80 1.97 1xgsA1 ARG 142 HG2 0.06 -0.05 -0.03 -0.04 1.67 1.61 1xgsA1 ARG 142 HG3 0.06 0.11 -0.01 -0.04 1.67 1.79 1xgsA1 ARG 142 HD2 0.12 0.02 0.03 -0.04 3.22 3.36 1xgsA1 ARG 142 HD3 0.16 -0.07 0.00 -0.04 3.22 3.28 1xgsA1 GLY 143 H -0.10 0.52 -0.44 -0.55 8.43 7.87 1xgsA1 GLY 143 HA2 -0.17 0.04 0.31 -0.51 4.01 3.68 1xgsA1 GLY 143 HA3 -0.38 0.02 0.57 -0.51 4.01 3.72 1xgsA1 PHE 144 H -0.03 0.33 -0.09 -0.55 8.34 8.00 1xgsA1 PHE 144 HA 0.00 0.19 0.84 -0.75 4.62 4.89 1xgsA1 PHE 144 HB2 0.02 0.03 -0.05 -0.04 3.15 3.11 1xgsA1 PHE 144 HB3 0.01 -0.02 0.09 -0.04 3.06 3.09 1xgsA1 PHE 144 HD2 0.01 0.06 -0.10 -0.04 7.28 7.21 1xgsA1 PHE 144 HE2 0.01 -0.02 -0.16 -0.04 7.38 7.17 1xgsA1 PHE 144 HZ 0.02 -0.15 -0.13 -0.04 7.32 7.02 1xgsA1 LYS 145 H 0.20 0.50 0.25 -0.55 8.42 8.81 1xgsA1 LYS 145 HA 0.08 0.27 0.98 -0.75 4.32 4.89 1xgsA1 LYS 145 HB2 0.07 -0.05 -0.10 -0.04 1.87 1.74 1xgsA1 LYS 145 HB3 0.05 0.06 -0.15 -0.04 1.79 1.71 1xgsA1 LYS 145 HG2 0.03 -0.00 -0.05 -0.04 1.46 1.40 1xgsA1 LYS 145 HG3 0.04 0.09 -0.28 -0.04 1.46 1.26 1xgsA1 LYS 145 HD2 0.03 0.02 -0.11 -0.04 1.69 1.59 1xgsA1 LYS 145 HD3 0.02 -0.06 -0.08 -0.04 1.68 1.52 1xgsA1 LYS 145 HE2 0.05 -0.00 -0.16 -0.04 2.99 2.84 1xgsA1 LYS 145 HE3 0.07 -0.10 -0.19 -0.04 2.99 2.74 1xgsA1 PRO 146 HA 0.08 0.25 0.81 -0.51 4.44 5.07 1xgsA1 PRO 146 HB2 0.07 0.05 0.01 -0.04 2.28 2.36 1xgsA1 PRO 146 HB3 0.07 0.01 0.15 -0.04 2.02 2.21 1xgsA1 PRO 146 HG2 0.05 -0.04 0.06 -0.04 2.03 2.06 1xgsA1 PRO 146 HG3 0.06 0.05 0.16 -0.04 2.03 2.25 1xgsA1 PRO 146 HD2 0.05 0.09 0.26 -0.04 3.68 4.04 1xgsA1 PRO 146 HD3 0.07 0.14 0.09 -0.04 3.65 3.91 1xgsA1 ILE 147 H 0.10 0.43 0.15 -0.55 8.25 8.38 1xgsA1 ILE 147 HA -0.00 0.05 0.50 -0.75 4.18 3.98 1xgsA1 ILE 147 HB -0.02 0.09 0.09 -0.04 1.89 2.01 1xgsA1 ILE 147 HG12 0.07 0.07 -0.35 -0.04 1.49 1.23 1xgsA1 ILE 147 HG13 -0.02 0.04 -0.19 -0.04 1.21 1.00 1xgsA1 ILE 147 HG23 -0.17 -0.08 -0.27 -0.04 0.93 0.37 1xgsA1 ILE 147 HD13 -0.04 -0.04 -0.32 -0.04 0.88 0.44 1xgsA1 VAL 148 H -0.01 0.66 0.29 -0.55 8.24 8.62 1xgsA1 VAL 148 HA 0.01 0.07 0.39 -0.75 4.13 3.84 1xgsA1 VAL 148 HB -0.00 -0.05 0.08 -0.04 2.12 2.11 1xgsA1 VAL 148 HG13 0.01 0.04 0.03 -0.04 0.97 1.01 1xgsA1 VAL 148 HG23 -0.02 0.09 0.06 -0.04 0.95 1.05 1xgsA1 ASN 149 H -0.07 -0.00 -0.15 -0.55 8.53 7.76 1xgsA1 ASN 149 HA -0.04 0.29 0.99 -0.75 4.76 5.24 1xgsA1 ASN 149 HB2 -0.06 0.04 0.16 -0.04 2.88 2.98 1xgsA1 ASN 149 HB3 -0.04 0.02 -0.06 -0.04 2.79 2.66 1xgsA1 ASN 149 HD21 -0.07 0.50 0.15 -0.04 7.03 7.57 1xgsA1 ASN 149 HD22 -0.06 0.00 0.05 -0.04 7.74 7.69 1xgsA1 LEU 150 H -0.09 0.39 -0.21 -0.55 8.37 7.91 1xgsA1 LEU 150 HA -0.17 0.16 0.66 -0.75 4.35 4.24 1xgsA1 LEU 150 HB2 -0.46 -0.15 -0.08 -0.04 1.64 0.91 1xgsA1 LEU 150 HB3 -0.78 0.10 -0.14 -0.04 1.64 0.78 1xgsA1 LEU 150 HG -0.38 -0.03 -0.23 -0.04 1.64 0.96 1xgsA1 LEU 150 HD13 -1.11 -0.01 -0.22 -0.04 0.93 -0.45 1xgsA1 LEU 150 HD23 -0.36 0.03 -0.04 -0.04 0.89 0.48 1xgsA1 SER 151 H 0.05 0.26 0.08 -0.55 8.46 8.30 1xgsA1 SER 151 HA 0.20 0.19 0.44 -0.75 4.49 4.57 1xgsA1 SER 151 HB2 0.10 0.26 0.05 -0.04 3.95 4.32 1xgsA1 SER 151 HB3 0.08 0.01 0.09 -0.04 3.93 4.07 1xgsA1 GLY 152 H 0.13 0.41 0.22 -0.55 8.43 8.64 1xgsA1 GLY 152 HA2 0.15 0.07 0.42 -0.51 4.01 4.14 1xgsA1 GLY 152 HA3 0.09 0.03 0.50 -0.51 4.01 4.12 1xgsA1 HIS 153 H -0.15 0.48 0.39 -0.55 8.41 8.59 1xgsA1 HIS 153 HA 0.14 0.11 0.97 -0.75 4.63 5.10 1xgsA1 HIS 153 HB2 0.02 0.02 0.05 -0.04 3.26 3.31 1xgsA1 HIS 153 HB3 0.18 0.09 -0.25 -0.04 3.20 3.17 1xgsA1 HIS 153 HD2 0.08 0.17 -0.06 -0.04 6.97 7.11 1xgsA1 HIS 153 HE1 -0.22 -0.05 -0.09 -0.04 7.75 7.35 1xgsA1 LYS 154 H 0.06 0.62 0.32 -0.55 8.42 8.87 1xgsA1 LYS 154 HA -0.92 0.12 0.73 -0.75 4.32 3.49 1xgsA1 LYS 154 HB2 -0.41 -0.03 0.12 -0.04 1.87 1.51 1xgsA1 LYS 154 HB3 -0.21 -0.17 0.11 -0.04 1.79 1.48 1xgsA1 LYS 154 HG2 -0.36 0.09 -0.08 -0.04 1.46 1.07 1xgsA1 LYS 154 HG3 -1.08 0.03 0.11 -0.04 1.46 0.47 1xgsA1 LYS 154 HD2 -0.36 -0.07 -0.01 -0.04 1.69 1.21 1xgsA1 LYS 154 HD3 -0.19 0.02 -0.05 -0.04 1.68 1.42 1xgsA1 LYS 154 HE2 -0.13 -0.05 0.01 -0.04 2.99 2.78 1xgsA1 LYS 154 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1xgsA1 ILE 155 H -0.31 0.74 0.42 -0.55 8.25 8.55 1xgsA1 ILE 155 HA -0.02 0.29 0.92 -0.75 4.18 4.62 1xgsA1 ILE 155 HB -0.05 -0.09 0.00 -0.04 1.89 1.71 1xgsA1 ILE 155 HG12 0.08 0.28 0.02 -0.04 1.49 1.84 1xgsA1 ILE 155 HG13 -0.12 0.01 -0.24 -0.04 1.21 0.81 1xgsA1 ILE 155 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.74 1xgsA1 ILE 155 HD13 -0.00 -0.05 -0.17 -0.04 0.88 0.62 1xgsA1 GLU 156 H -0.03 0.72 0.25 -0.55 8.60 8.99 1xgsA1 GLU 156 HA -0.02 0.13 0.84 -0.75 4.29 4.49 1xgsA1 GLU 156 HB2 -0.02 0.05 0.02 -0.04 2.09 2.10 1xgsA1 GLU 156 HB3 -0.01 -0.02 0.12 -0.04 1.99 2.04 1xgsA1 GLU 156 HG2 -0.04 0.03 0.00 -0.04 2.34 2.30 1xgsA1 GLU 156 HG3 -0.08 -0.08 -0.39 -0.04 2.34 1.75 1xgsA1 ARG 157 H -0.06 0.11 0.12 -0.55 8.46 8.08 1xgsA1 ARG 157 HA -0.40 0.13 0.42 -0.75 4.34 3.73 1xgsA1 ARG 157 HB2 -0.29 -0.00 0.14 -0.04 1.90 1.70 1xgsA1 ARG 157 HB3 -0.12 0.01 0.10 -0.04 1.80 1.74 1xgsA1 ARG 157 HG2 -0.64 -0.00 -0.05 -0.04 1.67 0.94 1xgsA1 ARG 157 HG3 -1.50 -0.05 -0.07 -0.04 1.67 0.01 1xgsA1 ARG 157 HD2 -0.21 -0.02 0.04 -0.04 3.22 2.99 1xgsA1 ARG 157 HD3 -0.04 -0.02 -0.02 -0.04 3.22 3.10 1xgsA1 TYR 158 H -0.39 0.60 0.35 -0.55 8.29 8.29 1xgsA1 TYR 158 HA -0.11 -0.01 0.32 -0.75 4.56 4.01 1xgsA1 TYR 158 HB2 -0.07 0.18 -0.16 -0.04 3.06 2.96 1xgsA1 TYR 158 HB3 -0.03 -0.04 0.22 -0.04 2.98 3.09 1xgsA1 TYR 158 HD2 -0.13 0.05 -0.07 -0.04 7.15 6.96 1xgsA1 TYR 158 HE2 -0.09 0.05 -0.11 -0.04 6.85 6.66 1xgsA1 LYS 159 H -0.01 0.58 -0.42 -0.55 8.42 8.01 1xgsA1 LYS 159 HA 0.07 0.19 0.74 -0.75 4.32 4.56 1xgsA1 LYS 159 HB2 0.04 0.13 -0.32 -0.04 1.87 1.67 1xgsA1 LYS 159 HB3 0.01 -0.17 -0.05 -0.04 1.79 1.54 1xgsA1 LYS 159 HG2 0.01 -0.04 -0.11 -0.04 1.46 1.28 1xgsA1 LYS 159 HG3 0.03 -0.07 -0.46 -0.04 1.46 0.91 1xgsA1 LYS 159 HD2 0.05 0.04 0.02 -0.04 1.69 1.76 1xgsA1 LYS 159 HD3 0.03 0.03 -0.02 -0.04 1.68 1.68 1xgsA1 LYS 159 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.88 1xgsA1 LYS 159 HE3 0.02 0.13 -0.03 -0.04 2.99 3.07 1xgsA1 LEU 160 H 0.07 0.26 -0.01 -0.55 8.37 8.14 1xgsA1 LEU 160 HA 0.03 0.02 0.42 -0.75 4.35 4.06 1xgsA1 LEU 160 HB2 0.10 0.06 0.06 -0.04 1.64 1.82 1xgsA1 LEU 160 HB3 0.05 0.01 0.07 -0.04 1.64 1.72 1xgsA1 LEU 160 HG -0.65 0.00 -0.27 -0.04 1.64 0.68 1xgsA1 LEU 160 HD13 0.15 -0.01 -0.10 -0.04 0.93 0.93 1xgsA1 LEU 160 HD23 -0.14 0.02 -0.11 -0.04 0.89 0.62 1xgsA1 HIS 161 H 0.08 0.16 -0.17 -0.55 8.41 7.93 1xgsA1 HIS 161 HA 0.01 0.21 0.80 -0.75 4.63 4.90 1xgsA1 HIS 161 HB2 -0.08 0.01 0.12 -0.04 3.26 3.27 1xgsA1 HIS 161 HB3 -0.08 -0.03 0.00 -0.04 3.20 3.05 1xgsA1 HIS 161 HD2 -0.29 0.02 -0.10 -0.04 6.97 6.55 1xgsA1 HIS 161 HE1 -0.42 -0.02 -0.13 -0.04 7.75 7.13 1xgsA1 ALA 162 H 0.02 0.85 0.06 -0.55 8.40 8.78 1xgsA1 ALA 162 HA 0.01 0.14 0.41 -0.75 4.34 4.14 1xgsA1 ALA 162 HB3 -0.06 -0.02 -0.09 -0.04 1.41 1.19 1xgsA1 GLY 163 H 0.04 0.13 -0.38 -0.55 8.43 7.68 1xgsA1 GLY 163 HA2 0.00 0.04 0.27 -0.51 4.01 3.81 1xgsA1 GLY 163 HA3 -0.01 0.21 0.87 -0.51 4.01 4.57 1xgsA1 ILE 164 H -0.06 0.15 -0.16 -0.55 8.25 7.63 1xgsA1 ILE 164 HA -0.02 0.10 0.65 -0.75 4.18 4.16 1xgsA1 ILE 164 HB -0.14 -0.06 0.07 -0.04 1.89 1.72 1xgsA1 ILE 164 HG12 -0.14 0.01 -0.02 -0.04 1.49 1.30 1xgsA1 ILE 164 HG13 -0.48 0.01 -0.01 -0.04 1.21 0.70 1xgsA1 ILE 164 HG23 -0.22 0.02 -0.09 -0.04 0.93 0.59 1xgsA1 ILE 164 HD13 -0.14 0.01 -0.01 -0.04 0.88 0.69 1xgsA1 SER 165 H 0.05 0.16 0.20 -0.55 8.46 8.31 1xgsA1 SER 165 HA 0.17 0.22 0.98 -0.75 4.49 5.10 1xgsA1 SER 165 HB2 0.09 0.11 -0.05 -0.04 3.95 4.06 1xgsA1 SER 165 HB3 0.08 0.03 -0.12 -0.04 3.93 3.88 1xgsA1 ILE 166 H 0.12 0.54 -0.19 -0.55 8.25 8.17 1xgsA1 ILE 166 HA 0.01 0.15 0.80 -0.75 4.18 4.38 1xgsA1 ILE 166 HB 0.05 -0.12 0.16 -0.04 1.89 1.93 1xgsA1 ILE 166 HG12 -0.22 0.04 -0.19 -0.04 1.49 1.08 1xgsA1 ILE 166 HG13 0.09 -0.05 -0.40 -0.04 1.21 0.81 1xgsA1 ILE 166 HG23 -0.02 0.04 -0.10 -0.04 0.93 0.80 1xgsA1 ILE 166 HD13 -0.30 0.01 -0.17 -0.04 0.88 0.39 1xgsA1 PRO 167 HA 0.05 0.10 0.43 -0.51 4.44 4.52 1xgsA1 PRO 167 HB2 0.02 0.14 0.02 -0.04 2.28 2.43 1xgsA1 PRO 167 HB3 0.02 0.09 0.07 -0.04 2.02 2.16 1xgsA1 PRO 167 HG2 0.00 0.00 0.03 -0.04 2.03 2.02 1xgsA1 PRO 167 HG3 0.02 0.05 -0.05 -0.04 2.03 2.01 1xgsA1 PRO 167 HD2 0.02 0.07 0.11 -0.04 3.68 3.84 1xgsA1 PRO 167 HD3 0.03 0.27 -0.07 -0.04 3.65 3.83 1xgsA1 ASN 168 H 0.05 0.26 0.16 -0.55 8.53 8.46 1xgsA1 ASN 168 HA 0.06 0.15 0.69 -0.75 4.76 4.91 1xgsA1 ASN 168 HB2 0.08 0.20 0.13 -0.04 2.88 3.25 1xgsA1 ASN 168 HB3 0.08 -0.05 0.23 -0.04 2.79 3.01 1xgsA1 ASN 168 HD21 0.27 0.23 0.19 -0.04 7.03 7.68 1xgsA1 ASN 168 HD22 0.17 0.20 0.27 -0.04 7.74 8.34 1xgsA1 ILE 169 H 0.04 0.10 -0.36 -0.55 8.25 7.49 1xgsA1 ILE 169 HA 0.07 0.17 0.70 -0.75 4.18 4.36 1xgsA1 ILE 169 HB 0.05 0.03 0.03 -0.04 1.89 1.96 1xgsA1 ILE 169 HG12 0.02 -0.09 -0.06 -0.04 1.49 1.32 1xgsA1 ILE 169 HG13 0.01 -0.02 -0.42 -0.04 1.21 0.73 1xgsA1 ILE 169 HG23 0.04 0.01 -0.17 -0.04 0.93 0.77 1xgsA1 ILE 169 HD13 0.01 0.01 -0.06 -0.04 0.88 0.80 1xgsA1 TYR 170 H 0.17 0.17 0.02 -0.55 8.29 8.10 1xgsA1 TYR 170 HA 0.00 0.06 0.55 -0.75 4.56 4.42 1xgsA1 TYR 170 HB2 -0.00 0.00 -0.05 -0.04 3.06 2.96 1xgsA1 TYR 170 HB3 -0.00 0.01 0.10 -0.04 2.98 3.05 1xgsA1 TYR 170 HD2 -0.01 0.09 -0.05 -0.04 7.15 7.13 1xgsA1 TYR 170 HE2 -0.03 -0.01 -0.12 -0.04 6.85 6.65 1xgsA1 ARG 171 H -0.35 0.22 0.17 -0.55 8.46 7.95 1xgsA1 ARG 171 HA -0.31 0.24 0.76 -0.75 4.34 4.27 1xgsA1 ARG 171 HB2 -0.12 -0.07 0.12 -0.04 1.90 1.79 1xgsA1 ARG 171 HB3 -0.10 -0.01 0.04 -0.04 1.80 1.68 1xgsA1 ARG 171 HG2 -0.07 0.12 -0.21 -0.04 1.67 1.47 1xgsA1 ARG 171 HG3 -0.06 0.06 -0.31 -0.04 1.67 1.33 1xgsA1 ARG 171 HD2 -0.02 -0.00 -0.04 -0.04 3.22 3.12 1xgsA1 ARG 171 HD3 -0.02 0.05 -0.07 -0.04 3.22 3.15 1xgsA1 PRO 172 HA -0.42 0.08 0.40 -0.51 4.44 4.00 1xgsA1 PRO 172 HB2 -0.49 0.05 -0.02 -0.04 2.28 1.78 1xgsA1 PRO 172 HB3 -0.13 0.05 0.08 -0.04 2.02 1.97 1xgsA1 PRO 172 HG2 -0.35 0.01 0.05 -0.04 2.03 1.69 1xgsA1 PRO 172 HG3 -0.15 0.08 0.05 -0.04 2.03 1.96 1xgsA1 PRO 172 HD2 -0.25 0.13 0.20 -0.04 3.68 3.72 1xgsA1 PRO 172 HD3 -0.40 0.18 0.02 -0.04 3.65 3.41 1xgsA1 HIS 173 H -0.20 0.09 -0.40 -0.55 8.41 7.36 1xgsA1 HIS 173 HA -0.02 0.28 0.96 -0.75 4.63 5.10 1xgsA1 HIS 173 HB2 -0.03 0.01 0.03 -0.04 3.26 3.23 1xgsA1 HIS 173 HB3 -0.01 0.00 0.19 -0.04 3.20 3.34 1xgsA1 HIS 173 HD2 -0.00 0.04 -0.04 -0.04 6.97 6.92 1xgsA1 HIS 173 HE1 -0.01 0.02 -0.03 -0.04 7.75 7.68 1xgsA1 ASP 174 H -0.09 0.50 -0.26 -0.55 8.40 8.00 1xgsA1 ASP 174 HA 0.05 0.12 0.67 -0.75 4.63 4.72 1xgsA1 ASP 174 HB2 -0.06 0.16 0.27 -0.04 2.71 3.04 1xgsA1 ASP 174 HB3 0.02 -0.12 0.20 -0.04 2.70 2.75 1xgsA1 ASN 175 H 0.08 0.51 -0.18 -0.55 8.53 8.39 1xgsA1 ASN 175 HA 0.05 0.18 0.97 -0.75 4.76 5.20 1xgsA1 ASN 175 HB2 0.03 0.00 0.15 -0.04 2.88 3.03 1xgsA1 ASN 175 HB3 0.04 0.04 -0.05 -0.04 2.79 2.78 1xgsA1 ASN 175 HD21 0.11 0.01 0.04 -0.04 7.03 7.14 1xgsA1 ASN 175 HD22 0.09 0.02 0.01 -0.04 7.74 7.83 1xgsA1 TYR 176 H 0.18 0.04 -0.23 -0.55 8.29 7.73 1xgsA1 TYR 176 HA 0.04 0.09 0.49 -0.75 4.56 4.43 1xgsA1 TYR 176 HB2 0.06 0.02 0.09 -0.04 3.06 3.20 1xgsA1 TYR 176 HB3 0.05 -0.06 0.08 -0.04 2.98 3.01 1xgsA1 TYR 176 HD2 0.07 -0.05 -0.19 -0.04 7.15 6.94 1xgsA1 TYR 176 HE2 0.20 -0.04 -0.11 -0.04 6.85 6.86 1xgsA1 VAL 177 H -0.54 0.15 0.16 -0.55 8.24 7.46 1xgsA1 VAL 177 HA -0.10 0.19 0.62 -0.75 4.13 4.08 1xgsA1 VAL 177 HB -0.21 -0.05 0.08 -0.04 2.12 1.90 1xgsA1 VAL 177 HG13 -0.07 0.05 -0.29 -0.04 0.97 0.62 1xgsA1 VAL 177 HG23 -0.07 0.04 -0.09 -0.04 0.95 0.78 1xgsA1 LEU 178 H -0.03 0.73 0.19 -0.55 8.37 8.71 1xgsA1 LEU 178 HA 0.24 -0.01 0.36 -0.75 4.35 4.18 1xgsA1 LEU 178 HB2 0.01 0.05 0.10 -0.04 1.64 1.76 1xgsA1 LEU 178 HB3 0.09 -0.02 -0.10 -0.04 1.64 1.57 1xgsA1 LEU 178 HG -0.04 0.20 0.01 -0.04 1.64 1.77 1xgsA1 LEU 178 HD13 -0.07 -0.01 -0.09 -0.04 0.93 0.72 1xgsA1 LEU 178 HD23 -0.18 -0.03 -0.12 -0.04 0.89 0.52 1xgsA1 LYS 179 H 0.19 0.15 0.20 -0.55 8.42 8.41 1xgsA1 LYS 179 HA 0.02 0.13 0.90 -0.75 4.32 4.62 1xgsA1 LYS 179 HB2 0.11 -0.03 0.05 -0.04 1.87 1.96 1xgsA1 LYS 179 HB3 0.04 0.06 0.04 -0.04 1.79 1.89 1xgsA1 LYS 179 HG2 -0.03 -0.02 -0.03 -0.04 1.46 1.35 1xgsA1 LYS 179 HG3 -0.09 0.19 -0.35 -0.04 1.46 1.17 1xgsA1 LYS 179 HD2 0.07 -0.03 0.01 -0.04 1.69 1.69 1xgsA1 LYS 179 HD3 0.03 -0.01 -0.00 -0.04 1.68 1.66 1xgsA1 LYS 179 HE2 -0.04 -0.03 0.01 -0.04 2.99 2.89 1xgsA1 LYS 179 HE3 -0.08 -0.02 -0.00 -0.04 2.99 2.84 1xgsA1 GLU 180 H 0.03 0.13 0.10 -0.55 8.60 8.31 1xgsA1 GLU 180 HA 0.05 0.09 0.21 -0.75 4.29 3.89 1xgsA1 GLU 180 HB2 0.03 0.01 0.13 -0.04 2.09 2.21 1xgsA1 GLU 180 HB3 0.03 0.03 0.02 -0.04 1.99 2.02 1xgsA1 GLU 180 HG2 0.02 -0.10 -0.20 -0.04 2.34 2.02 1xgsA1 GLU 180 HG3 0.02 0.02 0.01 -0.04 2.34 2.35 1xgsA1 GLY 181 H 0.05 0.71 0.35 -0.55 8.43 9.00 1xgsA1 GLY 181 HA2 0.04 -0.04 0.40 -0.51 4.01 3.89 1xgsA1 GLY 181 HA3 0.05 0.13 0.68 -0.51 4.01 4.36 1xgsA1 ASP 182 H 0.11 0.45 -0.16 -0.55 8.40 8.26 1xgsA1 ASP 182 HA 0.05 0.09 0.56 -0.75 4.63 4.57 1xgsA1 ASP 182 HB2 0.28 0.05 0.18 -0.04 2.71 3.18 1xgsA1 ASP 182 HB3 0.36 0.01 -0.04 -0.04 2.70 2.99 1xgsA1 VAL 183 H -0.12 0.26 0.30 -0.55 8.24 8.12 1xgsA1 VAL 183 HA 0.07 0.34 1.10 -0.75 4.13 4.89 1xgsA1 VAL 183 HB -0.03 0.19 0.28 -0.04 2.12 2.52 1xgsA1 VAL 183 HG13 0.03 -0.00 -0.01 -0.04 0.97 0.95 1xgsA1 VAL 183 HG23 0.05 0.00 -0.02 -0.04 0.95 0.94 1xgsA1 PHE 184 H 0.17 0.51 0.35 -0.55 8.34 8.81 1xgsA1 PHE 184 HA -0.07 0.25 1.04 -0.75 4.62 5.09 1xgsA1 PHE 184 HB2 -0.00 -0.05 -0.08 -0.04 3.15 2.97 1xgsA1 PHE 184 HB3 -0.04 0.06 -0.21 -0.04 3.06 2.83 1xgsA1 PHE 184 HD2 0.00 -0.00 -0.41 -0.04 7.28 6.82 1xgsA1 PHE 184 HE2 0.03 -0.04 -0.20 -0.04 7.38 7.12 1xgsA1 PHE 184 HZ -0.22 -0.02 -0.13 -0.04 7.32 6.91 1xgsA1 ALA 185 H -0.16 0.66 0.36 -0.55 8.40 8.72 1xgsA1 ALA 185 HA -0.02 0.27 1.09 -0.75 4.34 4.92 1xgsA1 ALA 185 HB3 -0.43 -0.00 0.06 -0.04 1.41 0.99 1xgsA1 ILE 186 H 0.04 0.60 0.29 -0.55 8.25 8.63 1xgsA1 ILE 186 HA 0.03 0.06 0.85 -0.75 4.18 4.37 1xgsA1 ILE 186 HB 0.06 -0.01 0.16 -0.04 1.89 2.05 1xgsA1 ILE 186 HG12 -0.01 0.01 -0.15 -0.04 1.49 1.30 1xgsA1 ILE 186 HG13 0.05 -0.03 -0.25 -0.04 1.21 0.94 1xgsA1 ILE 186 HG23 0.03 0.01 -0.08 -0.04 0.93 0.84 1xgsA1 ILE 186 HD13 0.01 -0.00 -0.17 -0.04 0.88 0.68 1xgsA1 GLU 187 H 0.07 0.09 -0.02 -0.55 8.60 8.19 1xgsA1 GLU 187 HA -0.02 0.40 0.93 -0.75 4.29 4.85 1xgsA1 GLU 187 HB2 -0.10 0.07 -0.11 -0.04 2.09 1.91 1xgsA1 GLU 187 HB3 0.04 -0.05 -0.40 -0.04 1.99 1.53 1xgsA1 GLU 187 HG2 0.22 -0.04 -0.51 -0.04 2.34 1.97 1xgsA1 GLU 187 HG3 0.33 -0.04 -0.18 -0.04 2.34 2.42 1xgsA1 PRO 188 HA 0.11 0.05 0.65 -0.51 4.44 4.73 1xgsA1 PRO 188 HB2 0.05 0.01 -0.02 -0.04 2.28 2.28 1xgsA1 PRO 188 HB3 0.05 0.01 0.04 -0.04 2.02 2.08 1xgsA1 PRO 188 HG2 0.04 0.02 0.13 -0.04 2.03 2.17 1xgsA1 PRO 188 HG3 0.03 -0.03 -0.06 -0.04 2.03 1.93 1xgsA1 PRO 188 HD2 0.01 0.27 0.03 -0.04 3.68 3.95 1xgsA1 PRO 188 HD3 0.03 0.03 -0.14 -0.04 3.65 3.54 1xgsA1 PHE 189 H 0.24 0.23 0.30 -0.55 8.34 8.55 1xgsA1 PHE 189 HA -0.01 0.37 0.95 -0.75 4.62 5.17 1xgsA1 PHE 189 HB2 -0.01 -0.04 0.15 -0.04 3.15 3.21 1xgsA1 PHE 189 HB3 -0.03 -0.04 -0.01 -0.04 3.06 2.94 1xgsA1 PHE 189 HD2 -0.03 0.06 -0.19 -0.04 7.28 7.09 1xgsA1 PHE 189 HE2 -0.04 0.16 -0.17 -0.04 7.38 7.29 1xgsA1 PHE 189 HZ -0.06 -0.03 -0.18 -0.04 7.32 7.00 1xgsA1 ALA 190 H 0.07 0.62 0.34 -0.55 8.40 8.88 1xgsA1 ALA 190 HA 0.08 0.30 0.89 -0.75 4.34 4.85 1xgsA1 ALA 190 HB3 -0.01 -0.01 -0.06 -0.04 1.41 1.29 1xgsA1 THR 191 H 0.06 0.57 0.30 -0.55 8.28 8.66 1xgsA1 THR 191 HA -0.06 0.29 0.71 -0.75 4.39 4.58 1xgsA1 THR 191 HB 0.01 0.09 -0.25 -0.04 4.32 4.12 1xgsA1 THR 191 HG23 0.03 0.02 -0.27 -0.04 1.22 0.96 1xgsA1 ILE 192 H -0.01 0.30 0.16 -0.55 8.25 8.15 1xgsA1 ILE 192 HA 0.21 0.24 0.84 -0.75 4.18 4.72 1xgsA1 ILE 192 HB 0.10 0.07 0.18 -0.04 1.89 2.20 1xgsA1 ILE 192 HG12 -0.05 0.02 0.13 -0.04 1.49 1.55 1xgsA1 ILE 192 HG13 0.00 0.01 -0.15 -0.04 1.21 1.03 1xgsA1 ILE 192 HG23 0.20 0.01 -0.03 -0.04 0.93 1.07 1xgsA1 ILE 192 HD13 -0.01 -0.00 0.05 -0.04 0.88 0.88 1xgsA1 GLY 193 H 0.02 -0.06 -0.16 -0.55 8.43 7.68 1xgsA1 GLY 193 HA2 0.01 0.26 0.56 -0.51 4.01 4.33 1xgsA1 GLY 193 HA3 -0.00 -0.20 0.33 -0.51 4.01 3.63 1xgsA1 ALA 194 H -0.00 -0.07 0.11 -0.55 8.40 7.89 1xgsA1 ALA 194 HA 0.01 0.26 0.54 -0.75 4.34 4.39 1xgsA1 ALA 194 HB3 -0.01 -0.00 0.04 -0.04 1.41 1.40 1xgsA1 GLY 195 H -0.00 -0.12 -0.10 -0.55 8.43 7.66 1xgsA1 GLY 195 HA2 0.01 0.03 0.03 -0.51 4.01 3.57 1xgsA1 GLY 195 HA3 0.01 0.34 0.61 -0.51 4.01 4.47 1xgsA1 GLN 196 H -0.03 0.00 0.07 -0.55 8.47 7.97 1xgsA1 GLN 196 HA -0.05 0.05 0.70 -0.75 4.36 4.31 1xgsA1 GLN 196 HB2 -0.02 0.15 -0.27 -0.04 2.15 1.96 1xgsA1 GLN 196 HB3 -0.03 -0.08 -0.07 -0.04 2.02 1.80 1xgsA1 GLN 196 HG2 -0.04 0.07 -0.21 -0.04 2.40 2.18 1xgsA1 GLN 196 HG3 -0.04 -0.02 0.07 -0.04 2.39 2.36 1xgsA1 GLN 196 HE21 -0.02 -0.00 -0.03 -0.04 6.97 6.87 1xgsA1 GLN 196 HE22 -0.03 0.04 -0.02 -0.04 7.69 7.65 1xgsA1 VAL 197 H -0.09 0.18 0.08 -0.55 8.24 7.86 1xgsA1 VAL 197 HA -0.08 0.20 1.05 -0.75 4.13 4.55 1xgsA1 VAL 197 HB -0.14 0.05 -0.13 -0.04 2.12 1.86 1xgsA1 VAL 197 HG13 -0.18 -0.03 -0.33 -0.04 0.97 0.39 1xgsA1 VAL 197 HG23 -0.19 -0.01 -0.17 -0.04 0.95 0.54 1xgsA1 ILE 198 H -0.06 0.65 0.35 -0.55 8.25 8.64 1xgsA1 ILE 198 HA -0.04 0.17 0.89 -0.75 4.18 4.45 1xgsA1 ILE 198 HB -0.03 0.11 0.04 -0.04 1.89 1.97 1xgsA1 ILE 198 HG12 -0.03 -0.07 -0.03 -0.04 1.49 1.32 1xgsA1 ILE 198 HG13 -0.03 -0.03 -0.04 -0.04 1.21 1.07 1xgsA1 ILE 198 HG23 -0.03 -0.02 -0.11 -0.04 0.93 0.74 1xgsA1 ILE 198 HD13 -0.02 0.02 -0.08 -0.04 0.88 0.76 1xgsA1 GLU 199 H -0.02 0.11 0.13 -0.55 8.60 8.27 1xgsA1 GLU 199 HA -0.02 0.33 0.69 -0.75 4.29 4.54 1xgsA1 GLU 199 HB2 -0.01 -0.06 0.11 -0.04 2.09 2.08 1xgsA1 GLU 199 HB3 -0.00 0.03 -0.05 -0.04 1.99 1.93 1xgsA1 GLU 199 HG2 0.02 0.12 -0.12 -0.04 2.34 2.32 1xgsA1 GLU 199 HG3 -0.01 -0.08 -0.04 -0.04 2.34 2.17 1xgsA1 VAL 200 H -0.01 0.78 0.27 -0.55 8.24 8.72 1xgsA1 VAL 200 HA -0.02 0.11 0.71 -0.75 4.13 4.18 1xgsA1 VAL 200 HB -0.01 0.04 0.09 -0.04 2.12 2.20 1xgsA1 VAL 200 HG13 -0.01 -0.02 -0.28 -0.04 0.97 0.62 1xgsA1 VAL 200 HG23 0.01 0.02 -0.17 -0.04 0.95 0.77 1xgsA1 PRO 201 HA -0.06 0.01 0.54 -0.51 4.44 4.42 1xgsA1 PRO 201 HB2 -0.04 0.02 -0.03 -0.04 2.28 2.20 1xgsA1 PRO 201 HB3 -0.06 -0.03 0.08 -0.04 2.02 1.97 1xgsA1 PRO 201 HG2 -0.03 0.03 0.05 -0.04 2.03 2.04 1xgsA1 PRO 201 HG3 -0.04 0.04 -0.01 -0.04 2.03 1.99 1xgsA1 PRO 201 HD2 -0.02 0.10 0.19 -0.04 3.68 3.91 1xgsA1 PRO 201 HD3 -0.02 0.16 0.15 -0.04 3.65 3.90 1xgsA1 PRO 202 HA -0.11 0.02 0.36 -0.51 4.44 4.19 1xgsA1 PRO 202 HB2 -0.25 0.09 -0.07 -0.04 2.28 2.00 1xgsA1 PRO 202 HB3 -0.17 0.01 0.06 -0.04 2.02 1.88 1xgsA1 PRO 202 HG2 -0.14 0.02 -0.08 -0.04 2.03 1.78 1xgsA1 PRO 202 HG3 -0.11 0.00 0.02 -0.04 2.03 1.90 1xgsA1 PRO 202 HD2 0.05 0.11 0.18 -0.04 3.68 3.97 1xgsA1 PRO 202 HD3 0.01 0.09 0.26 -0.04 3.65 3.97 1xgsA1 THR 203 H -0.18 0.17 0.11 -0.55 8.28 7.83 1xgsA1 THR 203 HA -0.22 0.20 0.69 -0.75 4.39 4.31 1xgsA1 THR 203 HB -0.22 -0.03 0.15 -0.04 4.32 4.17 1xgsA1 THR 203 HG23 -0.72 -0.00 -0.15 -0.04 1.22 0.30 1xgsA1 LEU 204 H -0.24 0.38 0.16 -0.55 8.37 8.12 1xgsA1 LEU 204 HA -0.16 0.13 0.99 -0.75 4.35 4.56 1xgsA1 LEU 204 HB2 -0.23 0.11 0.09 -0.04 1.64 1.57 1xgsA1 LEU 204 HB3 -0.14 0.01 0.21 -0.04 1.64 1.68 1xgsA1 LEU 204 HG -0.24 -0.06 -0.44 -0.04 1.64 0.86 1xgsA1 LEU 204 HD13 -0.46 0.09 0.02 -0.04 0.93 0.54 1xgsA1 LEU 204 HD23 -0.26 0.00 -0.03 -0.04 0.89 0.56 1xgsA1 ILE 205 H -0.39 0.21 0.14 -0.55 8.25 7.66 1xgsA1 ILE 205 HA -0.29 0.23 0.98 -0.75 4.18 4.35 1xgsA1 ILE 205 HB -0.29 0.06 0.10 -0.04 1.89 1.71 1xgsA1 ILE 205 HG12 -0.22 0.03 -0.19 -0.04 1.49 1.06 1xgsA1 ILE 205 HG13 -0.21 -0.13 -0.36 -0.04 1.21 0.46 1xgsA1 ILE 205 HG23 -0.23 0.03 -0.10 -0.04 0.93 0.58 1xgsA1 ILE 205 HD13 -0.19 0.01 -0.19 -0.04 0.88 0.46 1xgsA1 TYR 206 H -0.55 0.70 0.35 -0.55 8.29 8.24 1xgsA1 TYR 206 HA -0.30 0.27 1.02 -0.75 4.56 4.79 1xgsA1 TYR 206 HB2 -1.46 -0.02 -0.16 -0.04 3.06 1.37 1xgsA1 TYR 206 HB3 -0.34 -0.02 -0.05 -0.04 2.98 2.52 1xgsA1 TYR 206 HD2 -0.15 0.02 -0.39 -0.04 7.15 6.58 1xgsA1 TYR 206 HE2 -0.01 -0.01 -0.18 -0.04 6.85 6.61 1xgsA1 MET 207 H -0.02 0.36 0.24 -0.55 8.47 8.51 1xgsA1 MET 207 HA 0.20 0.15 0.68 -0.75 4.52 4.80 1xgsA1 MET 207 HB2 0.11 -0.01 -0.32 -0.04 2.15 1.89 1xgsA1 MET 207 HB3 -0.01 -0.05 -0.09 -0.04 2.03 1.84 1xgsA1 MET 207 HG2 0.12 0.18 -0.37 -0.04 2.63 2.52 1xgsA1 MET 207 HG3 0.21 0.06 -0.37 -0.04 2.56 2.42 1xgsA1 MET 207 HE3 0.03 -0.03 -0.12 -0.04 2.10 1.94 1xgsA1 TYR 208 H 0.56 0.29 0.02 -0.55 8.29 8.62 1xgsA1 TYR 208 HA 0.19 0.05 0.63 -0.75 4.56 4.68 1xgsA1 TYR 208 HB2 0.21 -0.11 0.01 -0.04 3.06 3.12 1xgsA1 TYR 208 HB3 0.19 0.29 0.10 -0.04 2.98 3.52 1xgsA1 TYR 208 HD2 0.07 0.03 -0.19 -0.04 7.15 7.02 1xgsA1 TYR 208 HE2 0.01 0.03 -0.16 -0.04 6.85 6.69 1xgsA1 VAL 209 H -0.14 0.72 0.41 -0.55 8.24 8.68 1xgsA1 VAL 209 HA -0.22 0.23 1.05 -0.75 4.13 4.43 1xgsA1 VAL 209 HB -0.08 -0.05 -0.02 -0.04 2.12 1.93 1xgsA1 VAL 209 HG13 -0.02 0.02 -0.24 -0.04 0.97 0.69 1xgsA1 VAL 209 HG23 0.01 0.02 -0.29 -0.04 0.95 0.65 1xgsA1 ARG 210 H -0.37 0.36 0.29 -0.55 8.46 8.19 1xgsA1 ARG 210 HA -0.22 0.08 0.77 -0.75 4.34 4.22 1xgsA1 ARG 210 HB2 -0.09 0.05 -0.41 -0.04 1.90 1.41 1xgsA1 ARG 210 HB3 -0.05 0.16 -0.07 -0.04 1.80 1.81 1xgsA1 ARG 210 HG2 -0.02 0.03 -0.30 -0.04 1.67 1.34 1xgsA1 ARG 210 HG3 -0.04 -0.05 0.04 -0.04 1.67 1.58 1xgsA1 ARG 210 HD2 -0.03 -0.01 -0.05 -0.04 3.22 3.09 1xgsA1 ARG 210 HD3 -0.02 0.05 -0.08 -0.04 3.22 3.14 1xgsA1 ASP 211 H 0.00 0.16 0.09 -0.55 8.40 8.10 1xgsA1 ASP 211 HA 0.21 0.07 0.57 -0.75 4.63 4.73 1xgsA1 ASP 211 HB2 0.13 0.00 0.09 -0.04 2.71 2.89 1xgsA1 ASP 211 HB3 0.05 -0.01 0.18 -0.04 2.70 2.88 1xgsA1 VAL 212 H 0.09 0.24 0.20 -0.55 8.24 8.22 1xgsA1 VAL 212 HA 0.02 0.20 0.86 -0.75 4.13 4.45 1xgsA1 VAL 212 HB 0.01 0.07 -0.02 -0.04 2.12 2.15 1xgsA1 VAL 212 HG13 0.01 0.04 -0.32 -0.04 0.97 0.66 1xgsA1 VAL 212 HG23 0.04 -0.01 -0.22 -0.04 0.95 0.72 1xgsA1 PRO 213 HA -0.01 0.03 0.53 -0.51 4.44 4.48 1xgsA1 PRO 213 HB2 -0.01 0.00 -0.04 -0.04 2.28 2.19 1xgsA1 PRO 213 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 1xgsA1 PRO 213 HG2 -0.00 0.01 0.15 -0.04 2.03 2.14 1xgsA1 PRO 213 HG3 -0.00 0.03 0.08 -0.04 2.03 2.09 1xgsA1 PRO 213 HD2 0.00 0.14 0.22 -0.04 3.68 4.01 1xgsA1 PRO 213 HD3 0.00 0.14 0.12 -0.04 3.65 3.87 1xgsA1 VAL 214 H -0.03 0.19 0.18 -0.55 8.24 8.04 1xgsA1 VAL 214 HA -0.01 0.15 0.81 -0.75 4.13 4.32 1xgsA1 VAL 214 HB -0.05 -0.00 0.09 -0.04 2.12 2.11 1xgsA1 VAL 214 HG13 -0.02 -0.05 -0.13 -0.04 0.97 0.73 1xgsA1 VAL 214 HG23 -0.00 0.07 -0.11 -0.04 0.95 0.87 1xgsA1 ARG 215 H -0.02 0.16 0.11 -0.55 8.46 8.16 1xgsA1 ARG 215 HA -0.03 0.15 0.49 -0.75 4.34 4.19 1xgsA1 ARG 215 HB2 -0.02 -0.05 0.05 -0.04 1.90 1.84 1xgsA1 ARG 215 HB3 -0.02 0.01 0.04 -0.04 1.80 1.80 1xgsA1 ARG 215 HG2 -0.01 0.04 0.06 -0.04 1.67 1.71 1xgsA1 ARG 215 HG3 -0.01 0.01 0.02 -0.04 1.67 1.65 1xgsA1 ARG 215 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.12 1xgsA1 ARG 215 HD3 -0.02 0.01 -0.20 -0.04 3.22 2.97 1xgsA1 VAL 216 H -0.02 0.04 -0.02 -0.55 8.24 7.68 1xgsA1 VAL 216 HA -0.02 0.14 0.59 -0.75 4.13 4.09 1xgsA1 VAL 216 HB -0.01 -0.07 0.06 -0.04 2.12 2.05 1xgsA1 VAL 216 HG13 0.00 -0.03 -0.00 -0.04 0.97 0.90 1xgsA1 VAL 216 HG23 -0.01 0.03 0.04 -0.04 0.95 0.97 1xgsA1 ALA 217 H -0.02 0.17 0.18 -0.55 8.40 8.19 1xgsA1 ALA 217 HA -0.18 0.20 0.38 -0.75 4.34 3.98 1xgsA1 ALA 217 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 1xgsA1 GLN 218 H 0.05 0.12 0.03 -0.55 8.47 8.12 1xgsA1 GLN 218 HA 0.26 0.17 0.57 -0.75 4.36 4.61 1xgsA1 GLN 218 HB2 0.08 0.03 0.09 -0.04 2.15 2.32 1xgsA1 GLN 218 HB3 0.05 -0.02 0.03 -0.04 2.02 2.04 1xgsA1 GLN 218 HG2 0.04 0.02 -0.05 -0.04 2.40 2.37 1xgsA1 GLN 218 HG3 0.05 0.00 -0.15 -0.04 2.39 2.26 1xgsA1 GLN 218 HE21 0.05 0.08 -0.03 -0.04 6.97 7.03 1xgsA1 GLN 218 HE22 0.09 -0.08 0.05 -0.04 7.69 7.70 1xgsA1 ALA 219 H 0.01 0.03 -0.31 -0.55 8.40 7.58 1xgsA1 ALA 219 HA 0.01 0.10 0.45 -0.75 4.34 4.15 1xgsA1 ALA 219 HB3 -0.01 0.04 0.05 -0.04 1.41 1.45 1xgsA1 ARG 220 H -0.07 0.41 -0.19 -0.55 8.46 8.05 1xgsA1 ARG 220 HA -0.08 0.05 0.39 -0.75 4.34 3.95 1xgsA1 ARG 220 HB2 -0.14 0.19 0.05 -0.04 1.90 1.97 1xgsA1 ARG 220 HB3 -0.33 0.05 0.09 -0.04 1.80 1.57 1xgsA1 ARG 220 HG2 -0.25 -0.02 -0.10 -0.04 1.67 1.27 1xgsA1 ARG 220 HG3 -0.12 -0.04 0.08 -0.04 1.67 1.55 1xgsA1 ARG 220 HD2 -0.13 -0.03 0.00 -0.04 3.22 3.02 1xgsA1 ARG 220 HD3 -0.11 0.26 0.03 -0.04 3.22 3.36 1xgsA1 PHE 221 H -0.04 0.45 -0.20 -0.55 8.34 7.99 1xgsA1 PHE 221 HA -0.04 0.08 0.52 -0.75 4.62 4.41 1xgsA1 PHE 221 HB2 -0.03 0.02 0.14 -0.04 3.15 3.25 1xgsA1 PHE 221 HB3 -0.04 -0.01 -0.03 -0.04 3.06 2.94 1xgsA1 PHE 221 HD2 -0.03 -0.03 -0.03 -0.04 7.28 7.15 1xgsA1 PHE 221 HE2 -0.02 -0.03 -0.03 -0.04 7.38 7.25 1xgsA1 PHE 221 HZ -0.02 -0.01 -0.02 -0.04 7.32 7.24 1xgsA1 LEU 222 H 0.08 0.43 -0.30 -0.55 8.37 8.03 1xgsA1 LEU 222 HA 0.01 0.03 0.49 -0.75 4.35 4.13 1xgsA1 LEU 222 HB2 0.03 0.07 0.13 -0.04 1.64 1.82 1xgsA1 LEU 222 HB3 0.01 0.11 0.22 -0.04 1.64 1.93 1xgsA1 LEU 222 HG -0.02 -0.01 -0.22 -0.04 1.64 1.35 1xgsA1 LEU 222 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 1xgsA1 LEU 222 HD23 -0.00 -0.01 -0.14 -0.04 0.89 0.70 1xgsA1 LEU 223 H -0.02 0.65 -0.08 -0.55 8.37 8.37 1xgsA1 LEU 223 HA -0.07 -0.00 0.31 -0.75 4.35 3.83 1xgsA1 LEU 223 HB2 -0.01 0.00 0.08 -0.04 1.64 1.67 1xgsA1 LEU 223 HB3 -0.05 0.12 0.10 -0.04 1.64 1.76 1xgsA1 LEU 223 HG -0.12 -0.01 -0.14 -0.04 1.64 1.33 1xgsA1 LEU 223 HD13 0.05 -0.01 -0.00 -0.04 0.93 0.92 1xgsA1 LEU 223 HD23 0.04 -0.00 0.02 -0.04 0.89 0.90 1xgsA1 ALA 224 H -0.04 0.32 -0.47 -0.55 8.40 7.67 1xgsA1 ALA 224 HA -0.11 0.03 0.44 -0.75 4.34 3.95 1xgsA1 ALA 224 HB3 0.00 0.05 0.11 -0.04 1.41 1.54 1xgsA1 LYS 225 H -0.06 0.41 -0.30 -0.55 8.42 7.92 1xgsA1 LYS 225 HA -0.14 0.04 0.46 -0.75 4.32 3.93 1xgsA1 LYS 225 HB2 -0.06 0.04 0.14 -0.04 1.87 1.95 1xgsA1 LYS 225 HB3 -0.09 0.10 0.16 -0.04 1.79 1.91 1xgsA1 LYS 225 HG2 -0.21 -0.03 -0.09 -0.04 1.46 1.08 1xgsA1 LYS 225 HG3 -0.10 -0.02 0.03 -0.04 1.46 1.33 1xgsA1 LYS 225 HD2 -0.03 -0.02 0.01 -0.04 1.69 1.60 1xgsA1 LYS 225 HD3 -0.02 -0.00 -0.05 -0.04 1.68 1.57 1xgsA1 LYS 225 HE2 0.04 0.01 0.01 -0.04 2.99 3.00 1xgsA1 LYS 225 HE3 -0.05 0.01 -0.03 -0.04 2.99 2.88 1xgsA1 ILE 226 H -0.18 0.56 -0.04 -0.55 8.25 8.05 1xgsA1 ILE 226 HA -0.38 0.00 0.40 -0.75 4.18 3.44 1xgsA1 ILE 226 HB -0.20 0.08 0.16 -0.04 1.89 1.88 1xgsA1 ILE 226 HG12 -0.74 -0.02 -0.06 -0.04 1.49 0.63 1xgsA1 ILE 226 HG13 -0.20 0.07 0.01 -0.04 1.21 1.04 1xgsA1 ILE 226 HG23 -0.14 0.01 -0.15 -0.04 0.93 0.61 1xgsA1 ILE 226 HD13 -0.06 -0.03 -0.17 -0.04 0.88 0.57 1xgsA1 LYS 227 H -0.30 0.65 -0.10 -0.55 8.42 8.12 1xgsA1 LYS 227 HA -0.36 0.03 0.27 -0.75 4.32 3.50 1xgsA1 LYS 227 HB2 -0.25 0.08 0.10 -0.04 1.87 1.76 1xgsA1 LYS 227 HB3 -0.28 -0.05 0.01 -0.04 1.79 1.44 1xgsA1 LYS 227 HG2 -1.38 -0.03 -0.03 -0.04 1.46 -0.02 1xgsA1 LYS 227 HG3 -0.63 0.12 0.08 -0.04 1.46 0.99 1xgsA1 LYS 227 HD2 -0.25 -0.04 -0.06 -0.04 1.69 1.29 1xgsA1 LYS 227 HD3 -0.20 -0.00 -0.10 -0.04 1.68 1.33 1xgsA1 LYS 227 HE2 -0.16 0.02 -0.04 -0.04 2.99 2.78 1xgsA1 LYS 227 HE3 -0.08 -0.02 -0.05 -0.04 2.99 2.80 1xgsA1 ARG 228 H -0.21 0.29 -0.49 -0.55 8.46 7.49 1xgsA1 ARG 228 HA -0.12 0.02 0.49 -0.75 4.34 3.97 1xgsA1 ARG 228 HB2 -0.12 0.03 0.14 -0.04 1.90 1.91 1xgsA1 ARG 228 HB3 -0.17 0.06 0.24 -0.04 1.80 1.90 1xgsA1 ARG 228 HG2 -0.12 0.01 -0.16 -0.04 1.67 1.36 1xgsA1 ARG 228 HG3 -0.08 -0.05 0.04 -0.04 1.67 1.53 1xgsA1 ARG 228 HD2 -0.07 -0.05 -0.02 -0.04 3.22 3.04 1xgsA1 ARG 228 HD3 -0.07 -0.02 -0.01 -0.04 3.22 3.08 1xgsA1 GLU 229 H -0.40 0.63 0.08 -0.55 8.60 8.37 1xgsA1 GLU 229 HA -0.18 0.18 0.90 -0.75 4.29 4.43 1xgsA1 GLU 229 HB2 -1.02 0.05 0.09 -0.04 2.09 1.17 1xgsA1 GLU 229 HB3 -0.50 -0.04 0.02 -0.04 1.99 1.43 1xgsA1 GLU 229 HG2 -0.18 0.01 -0.06 -0.04 2.34 2.07 1xgsA1 GLU 229 HG3 -0.26 0.00 -0.01 -0.04 2.34 2.03 1xgsA1 TYR 230 H -0.35 0.62 0.17 -0.55 8.29 8.18 1xgsA1 TYR 230 HA 0.19 0.19 0.92 -0.75 4.56 5.11 1xgsA1 TYR 230 HB2 0.11 0.05 -0.02 -0.04 3.06 3.16 1xgsA1 TYR 230 HB3 0.38 0.13 -0.05 -0.04 2.98 3.39 1xgsA1 TYR 230 HD2 -0.18 0.08 -0.16 -0.04 7.15 6.85 1xgsA1 TYR 230 HE2 -0.12 -0.03 -0.10 -0.04 6.85 6.56 1xgsA1 GLY 231 H -0.03 0.24 -0.02 -0.55 8.43 8.07 1xgsA1 GLY 231 HA2 -0.02 0.11 0.36 -0.51 4.01 3.96 1xgsA1 GLY 231 HA3 -0.01 -0.04 0.43 -0.51 4.01 3.88 1xgsA1 THR 232 H 0.08 0.09 0.20 -0.55 8.28 8.10 1xgsA1 THR 232 HA 0.28 0.18 0.59 -0.75 4.39 4.68 1xgsA1 THR 232 HB 0.11 0.01 0.26 -0.04 4.32 4.65 1xgsA1 THR 232 HG23 0.09 -0.01 -0.02 -0.04 1.22 1.23 1xgsA1 LEU 233 H 0.27 0.46 -0.25 -0.55 8.37 8.30 1xgsA1 LEU 233 HA 0.21 0.05 0.81 -0.75 4.35 4.66 1xgsA1 LEU 233 HB2 0.28 0.11 0.08 -0.04 1.64 2.08 1xgsA1 LEU 233 HB3 0.26 0.37 0.12 -0.04 1.64 2.34 1xgsA1 LEU 233 HG 0.21 -0.10 -0.07 -0.04 1.64 1.63 1xgsA1 LEU 233 HD13 -0.19 -0.03 -0.01 -0.04 0.93 0.65 1xgsA1 LEU 233 HD23 0.12 -0.01 -0.12 -0.04 0.89 0.84 1xgsA1 PRO 234 HA 0.10 0.17 0.59 -0.51 4.44 4.79 1xgsA1 PRO 234 HB2 0.07 -0.08 0.03 -0.04 2.28 2.26 1xgsA1 PRO 234 HB3 -0.02 -0.00 0.03 -0.04 2.02 1.99 1xgsA1 PRO 234 HG2 0.03 -0.03 0.03 -0.04 2.03 2.01 1xgsA1 PRO 234 HG3 0.14 0.03 0.02 -0.04 2.03 2.19 1xgsA1 PRO 234 HD2 0.26 0.30 0.29 -0.04 3.68 4.49 1xgsA1 PRO 234 HD3 0.18 0.06 0.27 -0.04 3.65 4.12 1xgsA1 PHE 235 H -0.44 0.65 0.42 -0.55 8.34 8.41 1xgsA1 PHE 235 HA -0.89 0.16 0.86 -0.75 4.62 3.99 1xgsA1 PHE 235 HB2 -0.58 -0.06 0.03 -0.04 3.15 2.50 1xgsA1 PHE 235 HB3 -0.38 0.16 -0.12 -0.04 3.06 2.68 1xgsA1 PHE 235 HD2 0.08 0.18 -0.23 -0.04 7.28 7.27 1xgsA1 PHE 235 HE2 0.10 -0.06 -0.24 -0.04 7.38 7.14 1xgsA1 PHE 235 HZ 0.08 -0.04 -0.23 -0.04 7.32 7.09 1xgsA1 ALA 236 H -1.81 0.14 0.16 -0.55 8.40 6.33 1xgsA1 ALA 236 HA -0.37 0.32 0.98 -0.75 4.34 4.52 1xgsA1 ALA 236 HB3 -0.87 -0.01 0.12 -0.04 1.41 0.60 1xgsA1 TYR 237 H 0.08 0.72 0.23 -0.55 8.29 8.77 1xgsA1 TYR 237 HA 0.14 0.07 0.36 -0.75 4.56 4.38 1xgsA1 TYR 237 HB2 0.18 0.06 0.03 -0.04 3.06 3.29 1xgsA1 TYR 237 HB3 0.02 0.03 0.22 -0.04 2.98 3.20 1xgsA1 TYR 237 HD2 0.07 -0.00 -0.07 -0.04 7.15 7.11 1xgsA1 TYR 237 HE2 0.02 -0.01 -0.08 -0.04 6.85 6.74 1xgsA1 ARG 238 H 0.12 0.24 -0.03 -0.55 8.46 8.22 1xgsA1 ARG 238 HA 0.12 -0.06 0.38 -0.75 4.34 4.03 1xgsA1 ARG 238 HB2 0.17 0.09 0.29 -0.04 1.90 2.42 1xgsA1 ARG 238 HB3 0.06 0.03 0.10 -0.04 1.80 1.95 1xgsA1 ARG 238 HG2 0.34 0.05 -0.29 -0.04 1.67 1.74 1xgsA1 ARG 238 HG3 0.18 -0.11 -0.04 -0.04 1.67 1.66 1xgsA1 ARG 238 HD2 0.16 -0.01 -0.15 -0.04 3.22 3.18 1xgsA1 ARG 238 HD3 0.12 -0.15 -0.36 -0.04 3.22 2.78 1xgsA1 TRP 239 H 0.10 0.20 -0.41 -0.55 7.97 7.31 1xgsA1 TRP 239 HA 0.04 0.05 0.35 -0.75 4.62 4.30 1xgsA1 TRP 239 HB2 -0.00 0.16 0.03 -0.04 3.23 3.38 1xgsA1 TRP 239 HB3 0.07 0.04 0.08 -0.04 3.23 3.38 1xgsA1 TRP 239 HD1 0.04 -0.06 -0.11 -0.04 7.22 7.05 1xgsA1 TRP 239 HE1 0.03 -0.01 0.00 -0.04 10.20 10.19 1xgsA1 TRP 239 HE3 -1.03 0.04 0.01 -0.04 7.59 6.57 1xgsA1 TRP 239 HZ2 0.02 -0.03 -0.10 -0.04 7.44 7.29 1xgsA1 TRP 239 HZ3 -0.25 0.20 -0.03 -0.04 7.13 7.01 1xgsA1 TRP 239 HH2 0.06 0.11 -0.25 -0.04 7.19 7.07 1xgsA1 LEU 240 H 0.07 0.57 -0.39 -0.55 8.37 8.07 1xgsA1 LEU 240 HA 0.09 0.18 0.97 -0.75 4.35 4.84 1xgsA1 LEU 240 HB2 -0.07 0.11 0.05 -0.04 1.64 1.68 1xgsA1 LEU 240 HB3 0.00 -0.09 0.12 -0.04 1.64 1.63 1xgsA1 LEU 240 HG 0.23 -0.00 -0.24 -0.04 1.64 1.59 1xgsA1 LEU 240 HD13 0.11 -0.01 -0.09 -0.04 0.93 0.90 1xgsA1 LEU 240 HD23 0.16 0.02 -0.08 -0.04 0.89 0.94 1xgsA1 GLN 241 H -0.03 0.40 -0.06 -0.55 8.47 8.24 1xgsA1 GLN 241 HA -0.13 0.08 0.33 -0.75 4.36 3.89 1xgsA1 GLN 241 HB2 0.01 0.16 0.19 -0.04 2.15 2.47 1xgsA1 GLN 241 HB3 0.02 -0.03 0.18 -0.04 2.02 2.14 1xgsA1 GLN 241 HG2 -0.18 -0.02 0.04 -0.04 2.40 2.20 1xgsA1 GLN 241 HG3 -0.46 0.11 -0.07 -0.04 2.39 1.93 1xgsA1 GLN 241 HE21 0.35 0.19 0.09 -0.04 6.97 7.56 1xgsA1 GLN 241 HE22 0.21 -0.03 0.06 -0.04 7.69 7.90 1xgsA1 ASN 242 H 0.01 0.04 -0.68 -0.55 8.53 7.36 1xgsA1 ASN 242 HA 0.01 0.20 0.91 -0.75 4.76 5.12 1xgsA1 ASN 242 HB2 0.02 0.05 -0.06 -0.04 2.88 2.85 1xgsA1 ASN 242 HB3 0.01 0.00 0.03 -0.04 2.79 2.79 1xgsA1 ASN 242 HD21 0.06 0.01 -0.08 -0.04 7.03 6.98 1xgsA1 ASN 242 HD22 0.05 0.10 -0.09 -0.04 7.74 7.75 1xgsA1 ASP 243 H 0.00 0.17 0.00 -0.55 8.40 8.03 1xgsA1 ASP 243 HA -0.01 0.06 0.39 -0.75 4.63 4.31 1xgsA1 ASP 243 HB2 -0.00 0.09 0.12 -0.04 2.71 2.88 1xgsA1 ASP 243 HB3 -0.01 -0.03 0.04 -0.04 2.70 2.66 1xgsA1 MET 244 H -0.01 0.28 -0.29 -0.55 8.47 7.91 1xgsA1 MET 244 HA -0.00 0.13 0.41 -0.75 4.52 4.31 1xgsA1 MET 244 HB2 0.00 -0.07 0.04 -0.04 2.15 2.09 1xgsA1 MET 244 HB3 -0.00 0.15 -0.13 -0.04 2.03 2.01 1xgsA1 MET 244 HG2 -0.01 0.01 -0.19 -0.04 2.63 2.39 1xgsA1 MET 244 HG3 -0.00 -0.04 -0.28 -0.04 2.56 2.20 1xgsA1 MET 244 HE3 0.01 0.03 -0.12 -0.04 2.10 1.98 1xgsA1 PRO 245 HA 0.02 0.15 0.47 -0.51 4.44 4.57 1xgsA1 PRO 245 HB2 0.02 -0.09 0.03 -0.04 2.28 2.20 1xgsA1 PRO 245 HB3 0.02 0.13 0.12 -0.04 2.02 2.24 1xgsA1 PRO 245 HG2 0.01 -0.19 0.08 -0.04 2.03 1.89 1xgsA1 PRO 245 HG3 0.01 0.11 0.08 -0.04 2.03 2.19 1xgsA1 PRO 245 HD2 0.00 0.11 0.20 -0.04 3.68 3.95 1xgsA1 PRO 245 HD3 0.00 0.21 0.14 -0.04 3.65 3.97 1xgsA1 GLU 246 H 0.04 0.21 0.19 -0.55 8.60 8.49 1xgsA1 GLU 246 HA 0.08 0.11 0.37 -0.75 4.29 4.10 1xgsA1 GLU 246 HB2 0.09 0.10 0.18 -0.04 2.09 2.42 1xgsA1 GLU 246 HB3 0.06 -0.07 0.18 -0.04 1.99 2.12 1xgsA1 GLU 246 HG2 0.08 -0.03 -0.27 -0.04 2.34 2.08 1xgsA1 GLU 246 HG3 0.15 0.04 0.02 -0.04 2.34 2.50 1xgsA1 GLY 247 H 0.04 0.12 -0.14 -0.55 8.43 7.90 1xgsA1 GLY 247 HA2 0.04 0.06 0.33 -0.51 4.01 3.93 1xgsA1 GLY 247 HA3 0.03 0.07 0.27 -0.51 4.01 3.87 1xgsA1 GLN 248 H 0.03 0.22 -0.24 -0.55 8.47 7.94 1xgsA1 GLN 248 HA 0.02 0.03 0.45 -0.75 4.36 4.11 1xgsA1 GLN 248 HB2 0.02 0.01 0.10 -0.04 2.15 2.24 1xgsA1 GLN 248 HB3 0.02 0.06 -0.09 -0.04 2.02 1.97 1xgsA1 GLN 248 HG2 0.02 -0.03 0.02 -0.04 2.40 2.37 1xgsA1 GLN 248 HG3 0.01 0.03 0.02 -0.04 2.39 2.42 1xgsA1 GLN 248 HE21 0.03 -0.11 -0.00 -0.04 6.97 6.85 1xgsA1 GLN 248 HE22 0.02 0.00 0.02 -0.04 7.69 7.69 1xgsA1 LEU 249 H 0.03 0.57 -0.25 -0.55 8.37 8.17 1xgsA1 LEU 249 HA 0.01 0.01 0.28 -0.75 4.35 3.90 1xgsA1 LEU 249 HB2 -0.02 0.09 -0.14 -0.04 1.64 1.53 1xgsA1 LEU 249 HB3 0.04 0.09 0.05 -0.04 1.64 1.78 1xgsA1 LEU 249 HG 0.00 -0.04 -0.26 -0.04 1.64 1.31 1xgsA1 LEU 249 HD13 -0.06 -0.00 -0.06 -0.04 0.93 0.77 1xgsA1 LEU 249 HD23 -0.40 0.03 -0.21 -0.04 0.89 0.28 1xgsA1 LYS 250 H 0.09 0.72 -0.02 -0.55 8.42 8.65 1xgsA1 LYS 250 HA 0.12 0.04 0.39 -0.75 4.32 4.11 1xgsA1 LYS 250 HB2 0.05 0.05 0.13 -0.04 1.87 2.07 1xgsA1 LYS 250 HB3 0.03 -0.02 -0.01 -0.04 1.79 1.75 1xgsA1 LYS 250 HG2 0.06 -0.01 0.02 -0.04 1.46 1.49 1xgsA1 LYS 250 HG3 0.18 0.05 0.02 -0.04 1.46 1.68 1xgsA1 LYS 250 HD2 0.05 -0.05 -0.11 -0.04 1.69 1.53 1xgsA1 LYS 250 HD3 0.01 0.00 -0.03 -0.04 1.68 1.63 1xgsA1 LYS 250 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.90 1xgsA1 LYS 250 HE3 -0.09 0.01 -0.01 -0.04 2.99 2.86 1xgsA1 LEU 251 H 0.03 0.48 -0.15 -0.55 8.37 8.19 1xgsA1 LEU 251 HA 0.01 0.03 0.39 -0.75 4.35 4.03 1xgsA1 LEU 251 HB2 0.02 0.16 0.16 -0.04 1.64 1.94 1xgsA1 LEU 251 HB3 0.01 -0.06 -0.04 -0.04 1.64 1.51 1xgsA1 LEU 251 HG 0.01 0.00 0.05 -0.04 1.64 1.66 1xgsA1 LEU 251 HD13 0.01 0.00 -0.00 -0.04 0.93 0.90 1xgsA1 LEU 251 HD23 0.00 -0.01 0.02 -0.04 0.89 0.87 1xgsA1 ALA 252 H 0.02 0.59 -0.19 -0.55 8.40 8.27 1xgsA1 ALA 252 HA 0.01 -0.07 0.46 -0.75 4.34 3.98 1xgsA1 ALA 252 HB3 0.01 0.02 -0.00 -0.04 1.41 1.40 1xgsA1 LEU 253 H 0.00 0.60 -0.20 -0.55 8.37 8.22 1xgsA1 LEU 253 HA -0.07 0.02 0.39 -0.75 4.35 3.93 1xgsA1 LEU 253 HB2 -0.02 0.15 0.16 -0.04 1.64 1.89 1xgsA1 LEU 253 HB3 -0.26 -0.05 -0.06 -0.04 1.64 1.23 1xgsA1 LEU 253 HG -0.03 0.10 -0.01 -0.04 1.64 1.66 1xgsA1 LEU 253 HD13 0.02 -0.02 -0.11 -0.04 0.93 0.78 1xgsA1 LEU 253 HD23 -0.25 -0.01 -0.10 -0.04 0.89 0.49 1xgsA1 LYS 254 H -0.00 0.55 -0.09 -0.55 8.42 8.31 1xgsA1 LYS 254 HA -0.00 0.04 0.46 -0.75 4.32 4.06 1xgsA1 LYS 254 HB2 0.00 0.07 0.16 -0.04 1.87 2.06 1xgsA1 LYS 254 HB3 -0.01 -0.03 -0.01 -0.04 1.79 1.71 1xgsA1 LYS 254 HG2 -0.00 -0.03 -0.01 -0.04 1.46 1.38 1xgsA1 LYS 254 HG3 -0.00 -0.02 0.03 -0.04 1.46 1.43 1xgsA1 LYS 254 HD2 0.02 -0.10 -0.09 -0.04 1.69 1.48 1xgsA1 LYS 254 HD3 0.01 0.54 0.09 -0.04 1.68 2.28 1xgsA1 LYS 254 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.88 1xgsA1 LYS 254 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 1xgsA1 THR 255 H -0.00 0.52 -0.17 -0.55 8.28 8.08 1xgsA1 THR 255 HA -0.01 0.03 0.42 -0.75 4.39 4.08 1xgsA1 THR 255 HB -0.00 0.11 0.18 -0.04 4.32 4.56 1xgsA1 THR 255 HG23 -0.01 -0.03 -0.05 -0.04 1.22 1.09 1xgsA1 LEU 256 H -0.00 0.47 -0.22 -0.55 8.37 8.07 1xgsA1 LEU 256 HA 0.02 0.03 0.44 -0.75 4.35 4.08 1xgsA1 LEU 256 HB2 0.01 0.13 0.13 -0.04 1.64 1.87 1xgsA1 LEU 256 HB3 0.06 -0.07 -0.00 -0.04 1.64 1.59 1xgsA1 LEU 256 HG 0.00 0.12 0.08 -0.04 1.64 1.80 1xgsA1 LEU 256 HD13 0.02 0.00 -0.07 -0.04 0.93 0.84 1xgsA1 LEU 256 HD23 0.02 0.00 -0.08 -0.04 0.89 0.79 1xgsA1 GLU 257 H -0.00 0.48 -0.20 -0.55 8.60 8.33 1xgsA1 GLU 257 HA -0.00 0.18 0.43 -0.75 4.29 4.14 1xgsA1 GLU 257 HB2 -0.01 0.06 0.23 -0.04 2.09 2.33 1xgsA1 GLU 257 HB3 -0.05 -0.01 -0.03 -0.04 1.99 1.86 1xgsA1 GLU 257 HG2 0.02 0.02 -0.12 -0.04 2.34 2.21 1xgsA1 GLU 257 HG3 0.07 0.05 -0.08 -0.04 2.34 2.34 1xgsA1 LYS 258 H -0.02 0.66 0.02 -0.55 8.42 8.52 1xgsA1 LYS 258 HA -0.03 0.04 0.42 -0.75 4.32 4.00 1xgsA1 LYS 258 HB2 -0.01 0.03 0.15 -0.04 1.87 2.00 1xgsA1 LYS 258 HB3 -0.02 -0.04 0.04 -0.04 1.79 1.74 1xgsA1 LYS 258 HG2 -0.03 -0.02 0.05 -0.04 1.46 1.42 1xgsA1 LYS 258 HG3 -0.02 0.11 0.10 -0.04 1.46 1.61 1xgsA1 LYS 258 HD2 -0.01 -0.03 -0.04 -0.04 1.69 1.56 1xgsA1 LYS 258 HD3 -0.02 -0.02 0.00 -0.04 1.68 1.61 1xgsA1 LYS 258 HE2 -0.02 0.00 -0.00 -0.04 2.99 2.93 1xgsA1 LYS 258 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1xgsA1 ALA 259 H -0.00 0.41 -0.31 -0.55 8.40 7.95 1xgsA1 ALA 259 HA -0.00 0.01 0.45 -0.75 4.34 4.04 1xgsA1 ALA 259 HB3 0.01 -0.02 0.09 -0.04 1.41 1.45 1xgsA1 GLY 260 H -0.00 0.35 -0.53 -0.55 8.43 7.71 1xgsA1 GLY 260 HA2 -0.00 0.10 0.30 -0.51 4.01 3.90 1xgsA1 GLY 260 HA3 0.01 0.06 0.56 -0.51 4.01 4.12 1xgsA1 ALA 261 H 0.04 0.41 0.04 -0.55 8.40 8.35 1xgsA1 ALA 261 HA 0.07 0.24 0.66 -0.75 4.34 4.55 1xgsA1 ALA 261 HB3 0.13 -0.04 0.07 -0.04 1.41 1.52 1xgsA1 ILE 262 H 0.08 0.23 -0.06 -0.55 8.25 7.95 1xgsA1 ILE 262 HA 0.17 0.27 0.97 -0.75 4.18 4.83 1xgsA1 ILE 262 HB 0.27 -0.02 -0.11 -0.04 1.89 1.98 1xgsA1 ILE 262 HG12 0.08 -0.11 -0.30 -0.04 1.49 1.13 1xgsA1 ILE 262 HG13 0.12 0.01 -0.39 -0.04 1.21 0.91 1xgsA1 ILE 262 HG23 0.34 -0.02 -0.26 -0.04 0.93 0.95 1xgsA1 ILE 262 HD13 -0.04 0.01 -0.13 -0.04 0.88 0.68 1xgsA1 TYR 263 H 0.12 0.53 0.28 -0.55 8.29 8.67 1xgsA1 TYR 263 HA -0.08 0.14 0.86 -0.75 4.56 4.72 1xgsA1 TYR 263 HB2 -0.15 0.04 -0.12 -0.04 3.06 2.79 1xgsA1 TYR 263 HB3 -0.36 -0.01 0.00 -0.04 2.98 2.57 1xgsA1 TYR 263 HD2 -0.35 0.05 -0.17 -0.04 7.15 6.63 1xgsA1 TYR 263 HE2 -0.13 0.01 0.01 -0.04 6.85 6.70 1xgsA1 GLY 264 H -0.42 0.16 0.14 -0.55 8.43 7.75 1xgsA1 GLY 264 HA2 -0.51 0.18 0.94 -0.51 4.01 4.10 1xgsA1 GLY 264 HA3 -0.34 -0.04 0.31 -0.51 4.01 3.43 1xgsA1 TYR 265 H -0.38 0.60 0.26 -0.55 8.29 8.23 1xgsA1 TYR 265 HA -0.10 0.18 0.84 -0.75 4.56 4.73 1xgsA1 TYR 265 HB2 -0.44 0.00 0.10 -0.04 3.06 2.68 1xgsA1 TYR 265 HB3 -0.63 0.03 0.03 -0.04 2.98 2.37 1xgsA1 TYR 265 HD2 -0.18 0.01 -0.14 -0.04 7.15 6.79 1xgsA1 TYR 265 HE2 -0.17 0.01 -0.12 -0.04 6.85 6.52 1xgsA1 PRO 266 HA -0.10 -0.00 0.51 -0.51 4.44 4.35 1xgsA1 PRO 266 HB2 -0.00 0.00 -0.09 -0.04 2.28 2.15 1xgsA1 PRO 266 HB3 -0.05 0.06 -0.09 -0.04 2.02 1.90 1xgsA1 PRO 266 HG2 -0.03 0.02 -0.05 -0.04 2.03 1.93 1xgsA1 PRO 266 HG3 -0.09 -0.05 -0.08 -0.04 2.03 1.77 1xgsA1 PRO 266 HD2 0.08 0.10 0.11 -0.04 3.68 3.92 1xgsA1 PRO 266 HD3 -0.03 0.31 -0.08 -0.04 3.65 3.81 1xgsA1 VAL 267 H -0.02 0.39 0.31 -0.55 8.24 8.37 1xgsA1 VAL 267 HA 0.08 0.08 0.41 -0.75 4.13 3.95 1xgsA1 VAL 267 HB 0.04 0.06 -0.05 -0.04 2.12 2.13 1xgsA1 VAL 267 HG13 0.11 -0.03 -0.21 -0.04 0.97 0.79 1xgsA1 VAL 267 HG23 0.07 0.06 0.02 -0.04 0.95 1.06 1xgsA1 LEU 268 H -0.00 0.58 0.28 -0.55 8.37 8.68 1xgsA1 LEU 268 HA -0.06 0.33 0.86 -0.75 4.35 4.73 1xgsA1 LEU 268 HB2 -0.22 -0.12 0.06 -0.04 1.64 1.32 1xgsA1 LEU 268 HB3 -0.19 -0.08 -0.12 -0.04 1.64 1.21 1xgsA1 LEU 268 HG -0.18 0.15 -0.23 -0.04 1.64 1.33 1xgsA1 LEU 268 HD13 -0.52 -0.02 -0.18 -0.04 0.93 0.17 1xgsA1 LEU 268 HD23 -0.09 0.02 -0.29 -0.04 0.89 0.49 1xgsA1 LYS 269 H -0.05 0.69 0.33 -0.55 8.42 8.84 1xgsA1 LYS 269 HA -0.03 0.20 1.09 -0.75 4.32 4.82 1xgsA1 LYS 269 HB2 -0.01 -0.00 -0.16 -0.04 1.87 1.66 1xgsA1 LYS 269 HB3 -0.02 0.03 -0.02 -0.04 1.79 1.73 1xgsA1 LYS 269 HG2 -0.02 0.14 -0.24 -0.04 1.46 1.29 1xgsA1 LYS 269 HG3 -0.02 -0.03 -0.11 -0.04 1.46 1.26 1xgsA1 LYS 269 HD2 -0.01 -0.03 -0.07 -0.04 1.69 1.53 1xgsA1 LYS 269 HD3 -0.01 -0.00 -0.09 -0.04 1.68 1.53 1xgsA1 LYS 269 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.85 1xgsA1 LYS 269 HE3 -0.01 0.00 -0.14 -0.04 2.99 2.80 1xgsA1 GLU 270 H -0.04 0.73 0.31 -0.55 8.60 9.05 1xgsA1 GLU 270 HA -0.05 0.11 0.58 -0.75 4.29 4.17 1xgsA1 GLU 270 HB2 -0.04 0.26 0.18 -0.04 2.09 2.44 1xgsA1 GLU 270 HB3 -0.03 -0.22 0.16 -0.04 1.99 1.86 1xgsA1 GLU 270 HG2 -0.04 0.04 -0.04 -0.04 2.34 2.26 1xgsA1 GLU 270 HG3 -0.03 0.14 -0.05 -0.04 2.34 2.37 1xgsA1 ILE 271 H -0.04 0.76 0.46 -0.55 8.25 8.88 1xgsA1 ILE 271 HA -0.02 0.11 0.28 -0.75 4.18 3.79 1xgsA1 ILE 271 HB -0.03 0.08 0.01 -0.04 1.89 1.91 1xgsA1 ILE 271 HG12 -0.02 0.00 -0.06 -0.04 1.49 1.38 1xgsA1 ILE 271 HG13 -0.02 0.02 0.03 -0.04 1.21 1.21 1xgsA1 ILE 271 HG23 -0.02 -0.03 -0.02 -0.04 0.93 0.83 1xgsA1 ILE 271 HD13 -0.02 0.01 -0.06 -0.04 0.88 0.77 1xgsA1 ARG 272 H -0.02 -0.09 -0.17 -0.55 8.46 7.63 1xgsA1 ARG 272 HA -0.01 0.29 0.90 -0.75 4.34 4.77 1xgsA1 ARG 272 HB2 -0.01 -0.24 0.11 -0.04 1.90 1.72 1xgsA1 ARG 272 HB3 -0.01 0.10 0.19 -0.04 1.80 2.04 1xgsA1 ARG 272 HG2 -0.01 -0.09 -0.11 -0.04 1.67 1.42 1xgsA1 ARG 272 HG3 -0.00 0.04 -0.01 -0.04 1.67 1.66 1xgsA1 ARG 272 HD2 -0.00 0.02 0.02 -0.04 3.22 3.21 1xgsA1 ARG 272 HD3 -0.01 0.10 -0.01 -0.04 3.22 3.26 1xgsA1 ASN 273 H -0.02 0.65 -0.31 -0.55 8.53 8.31 1xgsA1 ASN 273 HA -0.02 0.10 0.31 -0.75 4.76 4.40 1xgsA1 ASN 273 HB2 -0.01 0.11 -0.16 -0.04 2.88 2.78 1xgsA1 ASN 273 HB3 -0.01 -0.06 0.17 -0.04 2.79 2.85 1xgsA1 ASN 273 HD21 -0.01 0.02 -0.07 -0.04 7.03 6.93 1xgsA1 ASN 273 HD22 -0.01 0.00 -0.17 -0.04 7.74 7.53 1xgsA1 GLY 274 H -0.02 -0.14 -0.31 -0.55 8.43 7.42 1xgsA1 GLY 274 HA2 -0.03 0.19 0.58 -0.51 4.01 4.24 1xgsA1 GLY 274 HA3 -0.02 -0.13 0.22 -0.51 4.01 3.57 1xgsA1 ILE 275 H -0.09 0.12 0.14 -0.55 8.25 7.86 1xgsA1 ILE 275 HA -0.13 0.02 0.09 -0.75 4.18 3.41 1xgsA1 ILE 275 HB -0.31 -0.08 0.04 -0.04 1.89 1.50 1xgsA1 ILE 275 HG12 -0.13 -0.01 0.13 -0.04 1.49 1.44 1xgsA1 ILE 275 HG13 -0.29 0.03 0.05 -0.04 1.21 0.96 1xgsA1 ILE 275 HG23 -0.81 0.01 -0.10 -0.04 0.93 -0.02 1xgsA1 ILE 275 HD13 -0.08 0.00 0.03 -0.04 0.88 0.79 1xgsA1 VAL 276 H -0.10 0.57 0.19 -0.55 8.24 8.36 1xgsA1 VAL 276 HA -0.04 0.25 1.02 -0.75 4.13 4.61 1xgsA1 VAL 276 HB 0.02 0.19 -0.00 -0.04 2.12 2.29 1xgsA1 VAL 276 HG13 0.18 -0.02 -0.15 -0.04 0.97 0.95 1xgsA1 VAL 276 HG23 -0.02 -0.00 -0.16 -0.04 0.95 0.72 1xgsA1 ALA 277 H -0.03 0.61 0.31 -0.55 8.40 8.75 1xgsA1 ALA 277 HA -0.05 0.16 0.79 -0.75 4.34 4.49 1xgsA1 ALA 277 HB3 -0.02 -0.03 -0.12 -0.04 1.41 1.20 1xgsA1 GLN 278 H -0.30 0.21 0.08 -0.55 8.47 7.91 1xgsA1 GLN 278 HA -0.35 0.38 0.88 -0.75 4.36 4.51 1xgsA1 GLN 278 HB2 -0.84 0.01 -0.23 -0.04 2.15 1.06 1xgsA1 GLN 278 HB3 -0.38 -0.05 -0.13 -0.04 2.02 1.42 1xgsA1 GLN 278 HG2 -0.47 0.01 -0.63 -0.04 2.40 1.26 1xgsA1 GLN 278 HG3 -1.31 0.09 -0.26 -0.04 2.39 0.87 1xgsA1 GLN 278 HE21 0.01 -0.05 -0.22 -0.04 6.97 6.67 1xgsA1 GLN 278 HE22 -0.24 0.04 -0.28 -0.04 7.69 7.17 1xgsA1 PHE 279 H -0.14 0.57 0.17 -0.55 8.34 8.38 1xgsA1 PHE 279 HA -0.15 0.21 0.64 -0.75 4.62 4.57 1xgsA1 PHE 279 HB2 -0.11 0.03 -0.13 -0.04 3.15 2.89 1xgsA1 PHE 279 HB3 -0.14 0.03 0.06 -0.04 3.06 2.97 1xgsA1 PHE 279 HD2 -0.10 0.01 -0.11 -0.04 7.28 7.04 1xgsA1 PHE 279 HE2 -0.04 -0.02 0.08 -0.04 7.38 7.36 1xgsA1 PHE 279 HZ -0.03 0.04 0.08 -0.04 7.32 7.37 1xgsA1 GLU 280 H -0.10 0.57 0.34 -0.55 8.60 8.86 1xgsA1 GLU 280 HA -0.02 0.32 0.81 -0.75 4.29 4.65 1xgsA1 GLU 280 HB2 -0.08 0.07 -0.24 -0.04 2.09 1.81 1xgsA1 GLU 280 HB3 -0.05 -0.14 -0.19 -0.04 1.99 1.57 1xgsA1 GLU 280 HG2 0.04 0.08 -0.44 -0.04 2.34 1.98 1xgsA1 GLU 280 HG3 0.02 0.10 -0.19 -0.04 2.34 2.22 1xgsA1 HIS 281 H 0.08 0.48 0.38 -0.55 8.41 8.81 1xgsA1 HIS 281 HA 0.04 0.14 0.92 -0.75 4.63 4.98 1xgsA1 HIS 281 HB2 0.03 -0.01 0.01 -0.04 3.26 3.25 1xgsA1 HIS 281 HB3 0.03 0.01 -0.03 -0.04 3.20 3.17 1xgsA1 HIS 281 HD2 0.03 -0.01 -0.11 -0.04 6.97 6.83 1xgsA1 HIS 281 HE1 0.04 0.15 -0.03 -0.04 7.75 7.87 1xgsA1 THR 282 H 0.15 0.05 0.26 -0.55 8.28 8.20 1xgsA1 THR 282 HA 0.06 0.31 1.14 -0.75 4.39 5.14 1xgsA1 THR 282 HB 0.07 -0.12 0.19 -0.04 4.32 4.42 1xgsA1 THR 282 HG23 0.05 0.06 -0.02 -0.04 1.22 1.26 1xgsA1 ILE 283 H 0.08 0.75 0.44 -0.55 8.25 8.97 1xgsA1 ILE 283 HA 0.03 0.26 1.18 -0.75 4.18 4.90 1xgsA1 ILE 283 HB 0.05 0.02 -0.05 -0.04 1.89 1.87 1xgsA1 ILE 283 HG12 0.09 0.04 -0.06 -0.04 1.49 1.53 1xgsA1 ILE 283 HG13 0.15 -0.13 0.00 -0.04 1.21 1.19 1xgsA1 ILE 283 HG23 0.03 -0.01 -0.25 -0.04 0.93 0.66 1xgsA1 ILE 283 HD13 0.04 0.00 -0.20 -0.04 0.88 0.68 1xgsA1 ILE 284 H 0.03 0.52 0.37 -0.55 8.25 8.62 1xgsA1 ILE 284 HA 0.07 0.34 1.02 -0.75 4.18 4.86 1xgsA1 ILE 284 HB 0.02 -0.13 0.18 -0.04 1.89 1.92 1xgsA1 ILE 284 HG12 0.03 0.11 -0.02 -0.04 1.49 1.57 1xgsA1 ILE 284 HG13 0.03 -0.06 -0.13 -0.04 1.21 1.00 1xgsA1 ILE 284 HG23 0.03 0.04 -0.05 -0.04 0.93 0.90 1xgsA1 ILE 284 HD13 0.00 -0.02 -0.01 -0.04 0.88 0.81 1xgsA1 VAL 285 H 0.11 0.77 0.21 -0.55 8.24 8.78 1xgsA1 VAL 285 HA 0.06 0.12 0.68 -0.75 4.13 4.24 1xgsA1 VAL 285 HB 0.12 0.06 0.19 -0.04 2.12 2.45 1xgsA1 VAL 285 HG13 0.06 -0.04 -0.40 -0.04 0.97 0.55 1xgsA1 VAL 285 HG23 0.17 0.01 -0.15 -0.04 0.95 0.95 1xgsA1 GLU 286 H 0.03 0.71 0.38 -0.55 8.60 9.18 1xgsA1 GLU 286 HA 0.02 0.13 0.87 -0.75 4.29 4.56 1xgsA1 GLU 286 HB2 0.01 0.05 -0.22 -0.04 2.09 1.89 1xgsA1 GLU 286 HB3 0.01 -0.14 0.10 -0.04 1.99 1.92 1xgsA1 GLU 286 HG2 0.01 0.03 -0.03 -0.04 2.34 2.32 1xgsA1 GLU 286 HG3 0.02 0.06 -0.32 -0.04 2.34 2.05 1xgsA1 LYS 287 H 0.01 0.15 0.15 -0.55 8.42 8.18 1xgsA1 LYS 287 HA 0.01 0.06 0.42 -0.75 4.32 4.07 1xgsA1 LYS 287 HB2 0.01 -0.01 0.18 -0.04 1.87 2.01 1xgsA1 LYS 287 HB3 0.01 -0.04 0.16 -0.04 1.79 1.88 1xgsA1 LYS 287 HG2 0.00 0.00 0.02 -0.04 1.46 1.44 1xgsA1 LYS 287 HG3 0.00 0.08 -0.10 -0.04 1.46 1.40 1xgsA1 LYS 287 HD2 0.01 0.02 0.08 -0.04 1.69 1.75 1xgsA1 LYS 287 HD3 0.01 -0.03 0.06 -0.04 1.68 1.67 1xgsA1 LYS 287 HE2 0.00 -0.01 0.01 -0.04 2.99 2.96 1xgsA1 LYS 287 HE3 0.00 0.04 0.01 -0.04 2.99 3.00 1xgsA1 ASP 288 H 0.01 -0.02 -0.07 -0.55 8.40 7.77 1xgsA1 ASP 288 HA 0.00 0.32 0.94 -0.75 4.63 5.14 1xgsA1 ASP 288 HB2 0.00 0.06 0.15 -0.04 2.71 2.88 1xgsA1 ASP 288 HB3 0.00 -0.02 -0.05 -0.04 2.70 2.59 1xgsA1 SER 289 H 0.01 0.06 -0.17 -0.55 8.46 7.82 1xgsA1 SER 289 HA 0.00 0.35 0.58 -0.75 4.49 4.66 1xgsA1 SER 289 HB2 0.00 0.06 -0.38 -0.04 3.95 3.59 1xgsA1 SER 289 HB3 0.00 -0.11 -0.09 -0.04 3.93 3.70 1xgsA1 VAL 290 H 0.00 0.34 0.21 -0.55 8.24 8.25 1xgsA1 VAL 290 HA 0.02 0.11 0.76 -0.75 4.13 4.27 1xgsA1 VAL 290 HB 0.03 -0.02 -0.05 -0.04 2.12 2.04 1xgsA1 VAL 290 HG13 0.02 0.04 -0.43 -0.04 0.97 0.56 1xgsA1 VAL 290 HG23 0.00 0.00 -0.16 -0.04 0.95 0.75 1xgsA1 ILE 291 H 0.02 0.54 0.30 -0.55 8.25 8.56 1xgsA1 ILE 291 HA -0.01 0.16 0.81 -0.75 4.18 4.38 1xgsA1 ILE 291 HB 0.01 -0.08 0.19 -0.04 1.89 1.96 1xgsA1 ILE 291 HG12 -0.00 0.05 -0.03 -0.04 1.49 1.47 1xgsA1 ILE 291 HG13 0.00 -0.04 -0.12 -0.04 1.21 1.01 1xgsA1 ILE 291 HG23 -0.01 0.01 -0.20 -0.04 0.93 0.68 1xgsA1 ILE 291 HD13 -0.00 -0.00 -0.03 -0.04 0.88 0.80 1xgsA1 VAL 292 H -0.04 0.23 0.05 -0.55 8.24 7.93 1xgsA1 VAL 292 HA -0.05 0.26 0.91 -0.75 4.13 4.50 1xgsA1 VAL 292 HB -0.15 -0.01 0.19 -0.04 2.12 2.11 1xgsA1 VAL 292 HG13 -0.42 -0.02 -0.06 -0.04 0.97 0.43 1xgsA1 VAL 292 HG23 -0.07 0.02 -0.09 -0.04 0.95 0.77 1xgsA1 THR 293 H -0.00 0.42 0.10 -0.55 8.28 8.24 1xgsA1 THR 293 HA -0.01 0.08 0.44 -0.75 4.39 4.14 1xgsA1 THR 293 HB 0.02 0.04 0.02 -0.04 4.32 4.36 1xgsA1 THR 293 HG23 0.01 0.00 -0.14 -0.04 1.22 1.05 1xgsA1 THR 294 H -0.02 0.09 -0.18 -0.55 8.28 7.62 1xgsA1 THR 294 HA 0.05 0.36 0.83 -0.75 4.39 4.87 1xgsA1 THR 294 HB 0.21 0.05 0.17 -0.04 4.32 4.72 1xgsA1 THR 294 HG23 0.10 0.02 -0.12 -0.04 1.22 1.17 1xgsA1 GLU 295 H -0.10 0.27 -0.43 -0.55 8.60 7.80 1xgsA1 GLU 295 HA 0.06 0.29 0.87 -0.75 4.29 4.76 1xgsA1 GLU 295 HB2 -0.06 0.02 0.06 -0.04 2.09 2.07 1xgsA1 GLU 295 HB3 -0.41 -0.04 -0.04 -0.04 1.99 1.45 1xgsA1 GLU 295 HG2 -0.12 0.14 0.07 -0.04 2.34 2.39 1xgsA1 GLU 295 HG3 -0.05 0.01 0.04 -0.04 2.34 2.29