============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TRP 8 1.040 47.452 22.255 60.869 -99.200 -91.000 TRP6 8 1.020 45.325 23.284 60.890 -99.200 -91.000 PHE 45 1.000 42.798 24.865 55.762 -99.200 -91.000 TYR 70 0.840 40.294 41.874 76.148 -99.200 -91.000 HIS 73 0.900 34.562 39.009 67.268 -99.200 -91.000 TYR 74 0.840 36.130 44.907 73.569 -99.200 -91.000 PHE 81 1.000 25.801 43.921 62.026 -99.200 -91.000 PHE 86 1.000 30.135 47.819 60.826 -99.200 -91.000 PHE 93 1.000 26.466 45.232 72.532 -99.200 -91.000 TYR 113 0.840 6.337 50.553 53.730 -99.200 -91.000 PHE 135 1.000 25.470 45.934 52.720 -99.200 -91.000 PHE 141 1.000 20.002 62.997 59.369 -99.200 -91.000 HIS 160 0.900 33.030 48.856 55.956 -99.200 -91.000 PHE 166 1.000 26.945 56.267 60.562 -99.200 -91.000 PHE 167 1.000 25.747 63.296 57.122 -99.200 -91.000 PHE 173 1.000 16.366 58.321 74.842 -99.200 -91.000 PHE 177 1.000 21.905 63.790 63.913 -99.200 -91.000 PHE 181 1.000 10.951 63.281 65.867 -99.200 -91.000 TYR 193 0.840 17.766 43.790 74.304 -99.200 -91.000 HIS 199 0.900 26.386 35.728 85.883 -99.200 -91.000 PHE 206 1.000 37.067 41.428 80.497 -99.200 -91.000 PHE 213 1.000 23.973 46.345 83.538 -99.200 -91.000 PHE 221 1.000 16.490 53.409 73.525 -99.200 -91.000 TYR 222 0.840 12.988 48.734 74.450 -99.200 -91.000 PHE 225 1.000 11.980 56.446 70.359 -99.200 -91.000 PHE 226 1.000 8.488 53.201 71.384 -99.200 -91.000 TYR 229 0.840 12.489 61.584 70.849 -99.200 -91.000 PHE 257 1.000 5.908 43.488 70.548 -99.200 -91.000 TYR 265 0.840 7.343 36.823 70.299 -99.200 -91.000 PHE 267 1.000 14.837 41.181 65.217 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sg9A1 SER 8 HA 0.03 -0.02 0.18 -0.75 4.49 3.93 1sg9A1 SER 8 HB2 0.04 -0.02 0.11 -0.04 3.95 4.04 1sg9A1 SER 8 HB3 0.05 -0.03 0.13 -0.04 3.93 4.04 1sg9A1 GLY 9 H 0.03 0.19 0.09 -0.55 8.43 8.19 1sg9A1 GLY 9 HA2 0.03 0.05 0.33 -0.51 4.01 3.91 1sg9A1 GLY 9 HA3 0.02 0.02 0.35 -0.51 4.01 3.89 1sg9A1 ALA 10 H 0.04 0.04 -0.05 -0.55 8.40 7.88 1sg9A1 ALA 10 HA 0.02 0.11 0.57 -0.75 4.34 4.30 1sg9A1 ALA 10 HB3 0.02 0.01 -0.01 -0.04 1.41 1.39 1sg9A1 GLU 11 H 0.08 0.07 -0.21 -0.55 8.60 7.99 1sg9A1 GLU 11 HA 0.23 0.05 0.50 -0.75 4.29 4.32 1sg9A1 GLU 11 HB2 0.10 -0.14 0.14 -0.04 2.09 2.16 1sg9A1 GLU 11 HB3 0.11 0.06 0.11 -0.04 1.99 2.23 1sg9A1 GLU 11 HG2 0.13 -0.03 -0.01 -0.04 2.34 2.39 1sg9A1 GLU 11 HG3 0.27 0.06 0.10 -0.04 2.34 2.73 1sg9A1 ARG 12 H 0.10 0.41 -0.12 -0.55 8.46 8.29 1sg9A1 ARG 12 HA 0.17 -0.01 0.45 -0.75 4.34 4.20 1sg9A1 ARG 12 HB2 0.06 0.19 0.01 -0.04 1.90 2.11 1sg9A1 ARG 12 HB3 0.07 -0.16 0.15 -0.04 1.80 1.81 1sg9A1 ARG 12 HG2 0.07 -0.03 -0.00 -0.04 1.67 1.66 1sg9A1 ARG 12 HG3 0.06 0.11 -0.02 -0.04 1.67 1.78 1sg9A1 ARG 12 HD2 0.04 -0.04 0.01 -0.04 3.22 3.18 1sg9A1 ARG 12 HD3 0.03 0.01 -0.03 -0.04 3.22 3.19 1sg9A1 LYS 13 H 0.06 0.10 0.07 -0.55 8.42 8.10 1sg9A1 LYS 13 HA 0.02 0.00 0.40 -0.75 4.32 3.99 1sg9A1 LYS 13 HB2 0.02 0.00 -0.13 -0.04 1.87 1.72 1sg9A1 LYS 13 HB3 0.01 0.50 0.43 -0.04 1.79 2.69 1sg9A1 LYS 13 HG2 -0.01 0.00 0.04 -0.04 1.46 1.46 1sg9A1 LYS 13 HG3 -0.03 0.01 -0.08 -0.04 1.46 1.31 1sg9A1 LYS 13 HD2 -0.01 -0.07 -0.01 -0.04 1.69 1.56 1sg9A1 LYS 13 HD3 0.00 -0.02 0.03 -0.04 1.68 1.65 1sg9A1 LYS 13 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1sg9A1 LYS 13 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.94 1sg9A1 ILE 14 H -0.03 0.86 0.10 -0.55 8.25 8.63 1sg9A1 ILE 14 HA -0.15 0.01 0.43 -0.75 4.18 3.72 1sg9A1 ILE 14 HB -0.17 0.05 0.13 -0.04 1.89 1.87 1sg9A1 ILE 14 HG12 -0.69 -0.06 -0.18 -0.04 1.49 0.52 1sg9A1 ILE 14 HG13 -0.30 -0.09 0.02 -0.04 1.21 0.80 1sg9A1 ILE 14 HG23 -0.36 0.12 0.12 -0.04 0.93 0.76 1sg9A1 ILE 14 HD13 -0.34 0.03 -0.08 -0.04 0.88 0.45 1sg9A1 TRP 15 H 0.10 0.48 -0.16 -0.55 7.97 7.84 1sg9A1 TRP 15 HA -0.02 0.09 0.50 -0.75 4.62 4.44 1sg9A1 TRP 15 HB2 0.00 0.06 0.08 -0.04 3.23 3.34 1sg9A1 TRP 15 HB3 0.00 -0.05 0.02 -0.04 3.23 3.17 1sg9A1 TRP 15 HD1 0.01 0.47 0.19 -0.04 7.22 7.85 1sg9A1 TRP 15 HE1 0.02 0.08 0.05 -0.04 10.20 10.30 1sg9A1 TRP 15 HE3 -0.01 -0.08 0.02 -0.04 7.59 7.47 1sg9A1 TRP 15 HZ2 -0.28 0.09 -0.13 -0.04 7.44 7.07 1sg9A1 TRP 15 HZ3 -0.04 -0.05 -0.04 -0.04 7.13 6.96 1sg9A1 TRP 15 HH2 -0.35 -0.04 -0.08 -0.04 7.19 6.69 1sg9A1 SER 16 H 0.11 0.06 -0.49 -0.55 8.46 7.59 1sg9A1 SER 16 HA 0.09 0.09 0.44 -0.75 4.49 4.35 1sg9A1 SER 16 HB2 0.03 0.14 0.05 -0.04 3.95 4.14 1sg9A1 SER 16 HB3 0.04 0.04 0.05 -0.04 3.93 4.02 1sg9A1 LEU 17 H -0.00 0.65 -0.16 -0.55 8.37 8.30 1sg9A1 LEU 17 HA -0.01 -0.00 0.44 -0.75 4.35 4.02 1sg9A1 LEU 17 HB2 -0.04 0.04 0.12 -0.04 1.64 1.72 1sg9A1 LEU 17 HB3 -0.09 0.17 0.22 -0.04 1.64 1.91 1sg9A1 LEU 17 HG -0.07 -0.01 -0.22 -0.04 1.64 1.30 1sg9A1 LEU 17 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.85 1sg9A1 LEU 17 HD23 -0.07 0.00 -0.02 -0.04 0.89 0.76 1sg9A1 ILE 18 H -0.08 0.66 -0.11 -0.55 8.25 8.18 1sg9A1 ILE 18 HA -0.07 0.01 0.28 -0.75 4.18 3.64 1sg9A1 ILE 18 HB 0.11 0.11 0.11 -0.04 1.89 2.19 1sg9A1 ILE 18 HG12 -0.35 0.56 0.15 -0.04 1.49 1.81 1sg9A1 ILE 18 HG13 -0.78 -0.04 -0.05 -0.04 1.21 0.29 1sg9A1 ILE 18 HG23 0.06 -0.03 -0.15 -0.04 0.93 0.78 1sg9A1 ILE 18 HD13 -0.32 -0.03 -0.06 -0.04 0.88 0.43 1sg9A1 ARG 19 H 0.08 0.42 -0.39 -0.55 8.46 8.01 1sg9A1 ARG 19 HA 0.06 -0.02 0.45 -0.75 4.34 4.08 1sg9A1 ARG 19 HB2 0.10 0.01 0.10 -0.04 1.90 2.07 1sg9A1 ARG 19 HB3 0.07 0.12 0.16 -0.04 1.80 2.11 1sg9A1 ARG 19 HG2 0.04 0.02 -0.13 -0.04 1.67 1.56 1sg9A1 ARG 19 HG3 0.04 -0.07 -0.03 -0.04 1.67 1.57 1sg9A1 ARG 19 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.18 1sg9A1 ARG 19 HD3 0.05 -0.02 0.00 -0.04 3.22 3.22 1sg9A1 ASP 20 H 0.02 0.57 -0.04 -0.55 8.40 8.41 1sg9A1 ASP 20 HA 0.01 0.00 0.40 -0.75 4.63 4.29 1sg9A1 ASP 20 HB2 0.00 0.08 0.17 -0.04 2.71 2.93 1sg9A1 ASP 20 HB3 0.00 -0.03 0.02 -0.04 2.70 2.65 1sg9A1 CYS 21 H -0.00 0.64 -0.15 -0.55 8.50 8.44 1sg9A1 CYS 21 HA -0.01 0.02 0.36 -0.75 4.58 4.20 1sg9A1 CYS 21 HB2 -0.02 0.11 0.07 -0.04 2.97 3.09 1sg9A1 CYS 21 HB3 -0.02 -0.05 -0.04 -0.04 2.97 2.82 1sg9A1 SER 22 H 0.01 0.56 -0.18 -0.55 8.46 8.30 1sg9A1 SER 22 HA 0.01 -0.01 0.28 -0.75 4.49 4.01 1sg9A1 SER 22 HB2 0.03 0.02 0.04 -0.04 3.95 4.00 1sg9A1 SER 22 HB3 0.03 0.17 0.18 -0.04 3.93 4.27 1sg9A1 GLY 23 H 0.01 0.59 -0.21 -0.55 8.43 8.27 1sg9A1 GLY 23 HA2 0.01 -0.07 0.41 -0.51 4.01 3.85 1sg9A1 GLY 23 HA3 0.01 0.05 0.33 -0.51 4.01 3.89 1sg9A1 LYS 24 H 0.00 0.39 -0.18 -0.55 8.42 8.08 1sg9A1 LYS 24 HA 0.01 0.01 0.44 -0.75 4.32 4.03 1sg9A1 LYS 24 HB2 -0.00 0.10 0.12 -0.04 1.87 2.05 1sg9A1 LYS 24 HB3 -0.00 -0.02 0.02 -0.04 1.79 1.75 1sg9A1 LYS 24 HG2 0.00 -0.04 0.02 -0.04 1.46 1.41 1sg9A1 LYS 24 HG3 0.00 0.08 0.02 -0.04 1.46 1.53 1sg9A1 LYS 24 HD2 -0.01 -0.04 -0.09 -0.04 1.69 1.51 1sg9A1 LYS 24 HD3 -0.01 0.00 -0.04 -0.04 1.68 1.59 1sg9A1 LYS 24 HE2 -0.01 -0.04 -0.05 -0.04 2.99 2.86 1sg9A1 LYS 24 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1sg9A1 LEU 25 H 0.00 0.36 -0.40 -0.55 8.37 7.78 1sg9A1 LEU 25 HA 0.00 0.23 0.85 -0.75 4.35 4.68 1sg9A1 LEU 25 HB2 -0.00 0.04 0.09 -0.04 1.64 1.73 1sg9A1 LEU 25 HB3 -0.01 -0.18 0.02 -0.04 1.64 1.44 1sg9A1 LEU 25 HG -0.01 0.13 -0.10 -0.04 1.64 1.62 1sg9A1 LEU 25 HD13 -0.02 -0.04 -0.08 -0.04 0.93 0.75 1sg9A1 LEU 25 HD23 -0.01 0.06 -0.16 -0.04 0.89 0.74 1sg9A1 GLU 26 H 0.01 0.35 0.00 -0.55 8.60 8.41 1sg9A1 GLU 26 HA 0.01 -0.00 0.59 -0.75 4.29 4.13 1sg9A1 GLU 26 HB2 0.01 -0.09 0.13 -0.04 2.09 2.10 1sg9A1 GLU 26 HB3 0.01 -0.03 0.17 -0.04 1.99 2.09 1sg9A1 GLU 26 HG2 0.01 0.46 0.23 -0.04 2.34 2.99 1sg9A1 GLU 26 HG3 0.01 -0.04 -0.04 -0.04 2.34 2.23 1sg9A1 GLY 27 H 0.01 0.05 0.16 -0.55 8.43 8.10 1sg9A1 GLY 27 HA2 0.02 -0.05 0.34 -0.51 4.01 3.81 1sg9A1 GLY 27 HA3 0.01 0.26 0.72 -0.51 4.01 4.49 1sg9A1 VAL 28 H 0.01 0.16 -0.12 -0.55 8.24 7.74 1sg9A1 VAL 28 HA 0.02 0.14 0.89 -0.75 4.13 4.44 1sg9A1 VAL 28 HB 0.01 0.20 0.09 -0.04 2.12 2.37 1sg9A1 VAL 28 HG13 0.01 -0.01 0.03 -0.04 0.97 0.96 1sg9A1 VAL 28 HG23 0.02 0.03 -0.13 -0.04 0.95 0.83 1sg9A1 THR 29 H 0.01 0.08 0.22 -0.55 8.28 8.04 1sg9A1 THR 29 HA 0.01 0.08 0.61 -0.75 4.39 4.33 1sg9A1 THR 29 HB -0.01 0.24 -0.15 -0.04 4.32 4.36 1sg9A1 THR 29 HG23 -0.01 0.03 -0.17 -0.04 1.22 1.03 1sg9A1 GLU 30 H 0.01 0.21 0.16 -0.55 8.60 8.43 1sg9A1 GLU 30 HA 0.01 0.14 0.56 -0.75 4.29 4.25 1sg9A1 GLU 30 HB2 0.01 -0.02 0.14 -0.04 2.09 2.19 1sg9A1 GLU 30 HB3 0.01 0.04 0.05 -0.04 1.99 2.05 1sg9A1 GLU 30 HG2 0.01 0.03 0.08 -0.04 2.34 2.42 1sg9A1 GLU 30 HG3 0.01 0.00 0.06 -0.04 2.34 2.37 1sg9A1 THR 31 H 0.01 0.07 -0.21 -0.55 8.28 7.60 1sg9A1 THR 31 HA 0.02 0.22 0.78 -0.75 4.39 4.66 1sg9A1 THR 31 HB 0.01 -0.07 0.20 -0.04 4.32 4.43 1sg9A1 THR 31 HG23 0.02 0.02 -0.02 -0.04 1.22 1.20 1sg9A1 SER 32 H 0.01 0.37 -0.56 -0.55 8.46 7.72 1sg9A1 SER 32 HA -0.00 0.04 0.25 -0.75 4.49 4.02 1sg9A1 SER 32 HB2 0.01 0.14 0.07 -0.04 3.95 4.13 1sg9A1 SER 32 HB3 0.01 0.11 -0.06 -0.04 3.93 3.95 1sg9A1 VAL 33 H 0.02 0.13 -0.23 -0.55 8.24 7.61 1sg9A1 VAL 33 HA 0.03 0.14 0.41 -0.75 4.13 3.95 1sg9A1 VAL 33 HB 0.05 -0.04 0.04 -0.04 2.12 2.13 1sg9A1 VAL 33 HG13 0.10 0.02 -0.10 -0.04 0.97 0.95 1sg9A1 VAL 33 HG23 0.04 0.02 0.02 -0.04 0.95 0.99 1sg9A1 LEU 34 H 0.02 0.11 -0.16 -0.55 8.37 7.79 1sg9A1 LEU 34 HA 0.03 0.06 0.38 -0.75 4.35 4.06 1sg9A1 LEU 34 HB2 0.03 -0.05 0.13 -0.04 1.64 1.71 1sg9A1 LEU 34 HB3 0.01 0.06 0.11 -0.04 1.64 1.78 1sg9A1 LEU 34 HG 0.03 0.01 0.02 -0.04 1.64 1.66 1sg9A1 LEU 34 HD13 0.03 -0.00 -0.04 -0.04 0.93 0.87 1sg9A1 LEU 34 HD23 0.03 -0.00 -0.01 -0.04 0.89 0.86 1sg9A1 GLU 35 H -0.01 0.51 -0.10 -0.55 8.60 8.45 1sg9A1 GLU 35 HA -0.05 -0.00 0.35 -0.75 4.29 3.84 1sg9A1 GLU 35 HB2 -0.03 0.12 0.05 -0.04 2.09 2.18 1sg9A1 GLU 35 HB3 -0.05 0.02 -0.02 -0.04 1.99 1.89 1sg9A1 GLU 35 HG2 -0.06 -0.05 -0.00 -0.04 2.34 2.19 1sg9A1 GLU 35 HG3 -0.02 0.13 -0.07 -0.04 2.34 2.34 1sg9A1 VAL 36 H -0.02 0.54 -0.23 -0.55 8.24 7.98 1sg9A1 VAL 36 HA -0.04 0.02 0.38 -0.75 4.13 3.73 1sg9A1 VAL 36 HB -0.01 0.11 0.16 -0.04 2.12 2.34 1sg9A1 VAL 36 HG13 -0.06 0.02 -0.08 -0.04 0.97 0.81 1sg9A1 VAL 36 HG23 -0.02 0.03 -0.12 -0.04 0.95 0.80 1sg9A1 LEU 37 H -0.03 0.54 -0.13 -0.55 8.37 8.21 1sg9A1 LEU 37 HA -0.13 0.01 0.38 -0.75 4.35 3.86 1sg9A1 LEU 37 HB2 -0.01 0.12 0.17 -0.04 1.64 1.87 1sg9A1 LEU 37 HB3 -0.06 -0.06 0.03 -0.04 1.64 1.51 1sg9A1 LEU 37 HG 0.03 0.34 0.07 -0.04 1.64 2.03 1sg9A1 LEU 37 HD13 0.08 -0.04 -0.06 -0.04 0.93 0.88 1sg9A1 LEU 37 HD23 -0.05 -0.02 -0.02 -0.04 0.89 0.77 1sg9A1 LEU 38 H -0.04 0.52 -0.23 -0.55 8.37 8.07 1sg9A1 LEU 38 HA -0.03 -0.02 0.43 -0.75 4.35 3.98 1sg9A1 LEU 38 HB2 -0.05 0.15 0.16 -0.04 1.64 1.86 1sg9A1 LEU 38 HB3 -0.03 -0.03 -0.01 -0.04 1.64 1.53 1sg9A1 LEU 38 HG -0.01 0.22 0.02 -0.04 1.64 1.82 1sg9A1 LEU 38 HD13 -0.01 -0.03 -0.08 -0.04 0.93 0.76 1sg9A1 LEU 38 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 1sg9A1 ILE 39 H -0.05 0.62 -0.01 -0.55 8.25 8.26 1sg9A1 ILE 39 HA -0.04 0.05 0.41 -0.75 4.18 3.84 1sg9A1 ILE 39 HB -0.05 0.05 0.14 -0.04 1.89 1.99 1sg9A1 ILE 39 HG12 -0.04 -0.02 -0.03 -0.04 1.49 1.36 1sg9A1 ILE 39 HG13 -0.06 0.15 0.05 -0.04 1.21 1.31 1sg9A1 ILE 39 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.71 1sg9A1 ILE 39 HD13 -0.04 -0.03 -0.15 -0.04 0.88 0.62 1sg9A1 VAL 40 H -0.08 0.71 -0.12 -0.55 8.24 8.19 1sg9A1 VAL 40 HA -0.08 -0.00 0.40 -0.75 4.13 3.70 1sg9A1 VAL 40 HB -0.16 0.09 0.11 -0.04 2.12 2.12 1sg9A1 VAL 40 HG13 -0.18 -0.02 -0.14 -0.04 0.97 0.59 1sg9A1 VAL 40 HG23 -0.13 0.04 0.00 -0.04 0.95 0.82 1sg9A1 SER 41 H -0.08 0.57 -0.10 -0.55 8.46 8.30 1sg9A1 SER 41 HA -0.08 0.01 0.38 -0.75 4.49 4.04 1sg9A1 SER 41 HB2 -0.04 0.22 -0.19 -0.04 3.95 3.90 1sg9A1 SER 41 HB3 -0.08 -0.04 -0.05 -0.04 3.93 3.72 1sg9A1 ARG 42 H -0.04 0.44 -0.30 -0.55 8.46 8.00 1sg9A1 ARG 42 HA -0.02 0.02 0.44 -0.75 4.34 4.03 1sg9A1 ARG 42 HB2 -0.02 -0.05 0.11 -0.04 1.90 1.90 1sg9A1 ARG 42 HB3 -0.03 0.15 0.21 -0.04 1.80 2.09 1sg9A1 ARG 42 HG2 -0.01 -0.02 -0.06 -0.04 1.67 1.55 1sg9A1 ARG 42 HG3 -0.02 -0.01 -0.44 -0.04 1.67 1.16 1sg9A1 ARG 42 HD2 -0.01 -0.06 0.05 -0.04 3.22 3.16 1sg9A1 ARG 42 HD3 0.00 -0.01 0.05 -0.04 3.22 3.23 1sg9A1 VAL 43 H -0.04 0.42 -0.16 -0.55 8.24 7.91 1sg9A1 VAL 43 HA -0.03 0.09 0.54 -0.75 4.13 3.99 1sg9A1 VAL 43 HB -0.04 -0.02 0.04 -0.04 2.12 2.06 1sg9A1 VAL 43 HG13 -0.06 0.12 0.15 -0.04 0.97 1.15 1sg9A1 VAL 43 HG23 -0.04 -0.02 -0.04 -0.04 0.95 0.81 1sg9A1 LEU 44 H -0.05 0.39 -0.21 -0.55 8.37 7.95 1sg9A1 LEU 44 HA -0.04 0.03 0.61 -0.75 4.35 4.19 1sg9A1 LEU 44 HB2 -0.06 0.03 0.04 -0.04 1.64 1.60 1sg9A1 LEU 44 HB3 -0.05 -0.04 0.07 -0.04 1.64 1.58 1sg9A1 LEU 44 HG -0.08 0.18 0.03 -0.04 1.64 1.72 1sg9A1 LEU 44 HD13 -0.11 -0.01 -0.09 -0.04 0.93 0.68 1sg9A1 LEU 44 HD23 -0.06 -0.02 -0.01 -0.04 0.89 0.76 1sg9A1 GLY 45 H -0.03 0.24 -0.50 -0.55 8.43 7.59 1sg9A1 GLY 45 HA2 -0.02 0.06 0.28 -0.51 4.01 3.82 1sg9A1 GLY 45 HA3 -0.02 0.00 0.41 -0.51 4.01 3.89 1sg9A1 ILE 46 H -0.03 0.59 0.07 -0.55 8.25 8.33 1sg9A1 ILE 46 HA -0.01 0.13 0.81 -0.75 4.18 4.35 1sg9A1 ILE 46 HB -0.02 -0.11 0.04 -0.04 1.89 1.76 1sg9A1 ILE 46 HG12 -0.05 0.01 -0.07 -0.04 1.49 1.34 1sg9A1 ILE 46 HG13 -0.05 0.03 -0.40 -0.04 1.21 0.75 1sg9A1 ILE 46 HG23 -0.02 0.04 -0.32 -0.04 0.93 0.59 1sg9A1 ILE 46 HD13 -0.07 -0.01 -0.23 -0.04 0.88 0.53 1sg9A1 ARG 47 H -0.00 0.09 0.10 -0.55 8.46 8.10 1sg9A1 ARG 47 HA 0.00 0.17 0.54 -0.75 4.34 4.29 1sg9A1 ARG 47 HB2 0.02 -0.10 0.06 -0.04 1.90 1.84 1sg9A1 ARG 47 HB3 0.01 0.11 0.07 -0.04 1.80 1.95 1sg9A1 ARG 47 HG2 0.01 -0.01 0.15 -0.04 1.67 1.77 1sg9A1 ARG 47 HG3 0.03 -0.10 -0.02 -0.04 1.67 1.54 1sg9A1 ARG 47 HD2 0.01 0.05 0.01 -0.04 3.22 3.25 1sg9A1 ARG 47 HD3 0.01 0.06 0.03 -0.04 3.22 3.28 1sg9A1 LYS 48 H 0.01 0.17 0.11 -0.55 8.42 8.16 1sg9A1 LYS 48 HA -0.03 0.15 0.32 -0.75 4.32 3.99 1sg9A1 LYS 48 HB2 0.04 -0.07 0.10 -0.04 1.87 1.90 1sg9A1 LYS 48 HB3 0.02 0.03 -0.04 -0.04 1.79 1.76 1sg9A1 LYS 48 HG2 0.02 0.00 -0.02 -0.04 1.46 1.42 1sg9A1 LYS 48 HG3 -0.01 0.08 0.02 -0.04 1.46 1.51 1sg9A1 LYS 48 HD2 0.02 0.06 0.01 -0.04 1.69 1.74 1sg9A1 LYS 48 HD3 0.02 -0.07 0.11 -0.04 1.68 1.70 1sg9A1 LYS 48 HE2 0.04 0.04 -0.00 -0.04 2.99 3.02 1sg9A1 LYS 48 HE3 0.04 -0.05 0.02 -0.04 2.99 2.96 1sg9A1 GLU 49 H 0.05 0.08 -0.17 -0.55 8.60 8.02 1sg9A1 GLU 49 HA 0.19 0.06 0.32 -0.75 4.29 4.11 1sg9A1 GLU 49 HB2 0.07 -0.00 -0.03 -0.04 2.09 2.09 1sg9A1 GLU 49 HB3 0.11 0.04 -0.01 -0.04 1.99 2.10 1sg9A1 GLU 49 HG2 0.06 0.06 0.00 -0.04 2.34 2.42 1sg9A1 GLU 49 HG3 0.09 0.03 0.02 -0.04 2.34 2.45 1sg9A1 ASP 50 H 0.03 0.30 -0.44 -0.55 8.40 7.74 1sg9A1 ASP 50 HA 0.08 0.04 0.50 -0.75 4.63 4.49 1sg9A1 ASP 50 HB2 0.00 0.15 0.03 -0.04 2.71 2.84 1sg9A1 ASP 50 HB3 0.01 0.03 0.11 -0.04 2.70 2.81 1sg9A1 LEU 51 H -0.07 0.61 -0.38 -0.55 8.37 7.99 1sg9A1 LEU 51 HA -0.16 0.07 0.42 -0.75 4.35 3.92 1sg9A1 LEU 51 HB2 -0.40 0.04 0.07 -0.04 1.64 1.31 1sg9A1 LEU 51 HB3 -0.43 -0.06 0.03 -0.04 1.64 1.13 1sg9A1 LEU 51 HG -0.14 0.08 0.06 -0.04 1.64 1.59 1sg9A1 LEU 51 HD13 -0.19 0.00 0.03 -0.04 0.93 0.73 1sg9A1 LEU 51 HD23 -0.25 -0.01 -0.06 -0.04 0.89 0.52 1sg9A1 PHE 52 H 0.11 0.24 -0.32 -0.55 8.34 7.83 1sg9A1 PHE 52 HA 0.31 0.15 0.63 -0.75 4.62 4.95 1sg9A1 PHE 52 HB2 0.09 0.09 0.05 -0.04 3.15 3.33 1sg9A1 PHE 52 HB3 0.10 -0.05 0.05 -0.04 3.06 3.12 1sg9A1 PHE 52 HD2 0.12 0.09 0.03 -0.04 7.28 7.48 1sg9A1 PHE 52 HE2 0.02 -0.03 -0.05 -0.04 7.38 7.28 1sg9A1 PHE 52 HZ 0.10 -0.04 -0.05 -0.04 7.32 7.29 1sg9A1 LEU 53 H 0.13 0.23 -0.33 -0.55 8.37 7.85 1sg9A1 LEU 53 HA 0.11 -0.07 0.33 -0.75 4.35 3.97 1sg9A1 LEU 53 HB2 0.05 0.08 0.01 -0.04 1.64 1.74 1sg9A1 LEU 53 HB3 0.05 0.06 -0.03 -0.04 1.64 1.68 1sg9A1 LEU 53 HG 0.06 -0.00 0.16 -0.04 1.64 1.82 1sg9A1 LEU 53 HD13 0.03 -0.00 0.02 -0.04 0.93 0.93 1sg9A1 LEU 53 HD23 0.07 -0.02 0.00 -0.04 0.89 0.90 1sg9A1 LYS 54 H 0.08 0.04 0.17 -0.55 8.42 8.15 1sg9A1 LYS 54 HA 0.10 0.08 0.51 -0.75 4.32 4.25 1sg9A1 LYS 54 HB2 0.05 -0.01 0.12 -0.04 1.87 1.99 1sg9A1 LYS 54 HB3 0.05 -0.03 0.03 -0.04 1.79 1.79 1sg9A1 LYS 54 HG2 0.07 0.02 0.07 -0.04 1.46 1.58 1sg9A1 LYS 54 HG3 0.07 0.03 0.08 -0.04 1.46 1.60 1sg9A1 LYS 54 HD2 0.03 -0.03 0.03 -0.04 1.69 1.68 1sg9A1 LYS 54 HD3 0.03 0.01 0.03 -0.04 1.68 1.71 1sg9A1 LYS 54 HE2 0.03 0.01 0.03 -0.04 2.99 3.02 1sg9A1 LYS 54 HE3 0.03 -0.01 0.02 -0.04 2.99 2.99 1sg9A1 ASP 55 H 0.06 0.07 0.11 -0.55 8.40 8.10 1sg9A1 ASP 55 HA 0.03 -0.07 0.24 -0.75 4.63 4.08 1sg9A1 ASP 55 HB2 0.03 0.22 -0.19 -0.04 2.71 2.72 1sg9A1 ASP 55 HB3 0.02 -0.01 0.17 -0.04 2.70 2.84 1sg9A1 LEU 56 H 0.04 0.19 -0.26 -0.55 8.37 7.80 1sg9A1 LEU 56 HA -0.00 0.05 0.51 -0.75 4.35 4.15 1sg9A1 LEU 56 HB2 0.02 0.23 -0.07 -0.04 1.64 1.78 1sg9A1 LEU 56 HB3 -0.04 -0.03 0.04 -0.04 1.64 1.57 1sg9A1 LEU 56 HG -0.02 -0.01 -0.02 -0.04 1.64 1.55 1sg9A1 LEU 56 HD13 -0.11 -0.01 -0.04 -0.04 0.93 0.73 1sg9A1 LEU 56 HD23 -0.06 -0.05 -0.11 -0.04 0.89 0.63 1sg9A1 GLY 57 H -0.02 0.15 0.14 -0.55 8.43 8.15 1sg9A1 GLY 57 HA2 -0.03 0.17 0.79 -0.51 4.01 4.44 1sg9A1 GLY 57 HA3 -0.02 -0.01 0.23 -0.51 4.01 3.69 1sg9A1 VAL 58 H -0.04 0.23 0.10 -0.55 8.24 7.98 1sg9A1 VAL 58 HA -0.05 0.15 0.83 -0.75 4.13 4.31 1sg9A1 VAL 58 HB -0.06 -0.00 -0.04 -0.04 2.12 1.98 1sg9A1 VAL 58 HG13 -0.11 0.03 -0.19 -0.04 0.97 0.66 1sg9A1 VAL 58 HG23 -0.05 -0.01 0.05 -0.04 0.95 0.90 1sg9A1 SER 59 H -0.03 0.15 0.09 -0.55 8.46 8.12 1sg9A1 SER 59 HA -0.02 0.19 0.52 -0.75 4.49 4.43 1sg9A1 SER 59 HB2 -0.02 0.06 0.20 -0.04 3.95 4.15 1sg9A1 SER 59 HB3 -0.02 0.12 0.13 -0.04 3.93 4.11 1sg9A1 PRO 60 HA -0.02 0.13 0.49 -0.51 4.44 4.53 1sg9A1 PRO 60 HB2 -0.01 0.03 0.06 -0.04 2.28 2.31 1sg9A1 PRO 60 HB3 -0.01 0.07 0.11 -0.04 2.02 2.14 1sg9A1 PRO 60 HG2 -0.01 0.07 0.09 -0.04 2.03 2.14 1sg9A1 PRO 60 HG3 -0.01 0.09 0.07 -0.04 2.03 2.14 1sg9A1 PRO 60 HD2 -0.01 0.10 0.24 -0.04 3.68 3.96 1sg9A1 PRO 60 HD3 -0.01 0.18 0.24 -0.04 3.65 4.01 1sg9A1 THR 61 H -0.02 0.11 -0.20 -0.55 8.28 7.62 1sg9A1 THR 61 HA -0.02 0.15 0.49 -0.75 4.39 4.26 1sg9A1 THR 61 HB -0.02 -0.04 0.09 -0.04 4.32 4.30 1sg9A1 THR 61 HG23 -0.02 0.03 -0.10 -0.04 1.22 1.09 1sg9A1 GLU 62 H -0.03 0.04 -0.12 -0.55 8.60 7.95 1sg9A1 GLU 62 HA -0.03 0.13 0.38 -0.75 4.29 4.02 1sg9A1 GLU 62 HB2 -0.04 -0.04 0.07 -0.04 2.09 2.04 1sg9A1 GLU 62 HB3 -0.04 0.11 -0.01 -0.04 1.99 2.01 1sg9A1 GLU 62 HG2 -0.03 0.18 0.04 -0.04 2.34 2.49 1sg9A1 GLU 62 HG3 -0.03 -0.16 0.09 -0.04 2.34 2.20 1sg9A1 GLU 63 H -0.03 0.35 -0.49 -0.55 8.60 7.88 1sg9A1 GLU 63 HA -0.05 0.06 0.38 -0.75 4.29 3.93 1sg9A1 GLU 63 HB2 -0.03 0.11 -0.01 -0.04 2.09 2.12 1sg9A1 GLU 63 HB3 -0.03 0.07 0.08 -0.04 1.99 2.07 1sg9A1 GLU 63 HG2 -0.03 -0.01 -0.21 -0.04 2.34 2.05 1sg9A1 GLU 63 HG3 -0.04 -0.03 -0.01 -0.04 2.34 2.23 1sg9A1 LYS 64 H -0.02 0.43 -0.19 -0.55 8.42 8.08 1sg9A1 LYS 64 HA -0.02 0.02 0.42 -0.75 4.32 3.99 1sg9A1 LYS 64 HB2 -0.02 0.06 0.17 -0.04 1.87 2.04 1sg9A1 LYS 64 HB3 -0.02 0.10 0.19 -0.04 1.79 2.02 1sg9A1 LYS 64 HG2 -0.02 0.00 -0.15 -0.04 1.46 1.25 1sg9A1 LYS 64 HG3 -0.02 -0.04 0.05 -0.04 1.46 1.42 1sg9A1 LYS 64 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1sg9A1 LYS 64 HD3 -0.02 -0.00 0.01 -0.04 1.68 1.63 1sg9A1 LYS 64 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 1sg9A1 LYS 64 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1sg9A1 ARG 65 H -0.03 0.54 -0.20 -0.55 8.46 8.23 1sg9A1 ARG 65 HA -0.03 0.02 0.42 -0.75 4.34 4.00 1sg9A1 ARG 65 HB2 -0.03 0.04 0.09 -0.04 1.90 1.96 1sg9A1 ARG 65 HB3 -0.03 0.11 0.11 -0.04 1.80 1.95 1sg9A1 ARG 65 HG2 -0.02 0.04 0.00 -0.04 1.67 1.64 1sg9A1 ARG 65 HG3 -0.03 0.01 -0.10 -0.04 1.67 1.51 1sg9A1 ARG 65 HD2 -0.03 -0.07 0.13 -0.04 3.22 3.21 1sg9A1 ARG 65 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.17 1sg9A1 ILE 66 H -0.04 0.52 -0.22 -0.55 8.25 7.97 1sg9A1 ILE 66 HA -0.04 0.03 0.36 -0.75 4.18 3.78 1sg9A1 ILE 66 HB -0.05 0.13 0.16 -0.04 1.89 2.09 1sg9A1 ILE 66 HG12 -0.06 -0.03 -0.00 -0.04 1.49 1.36 1sg9A1 ILE 66 HG13 -0.05 0.38 0.15 -0.04 1.21 1.65 1sg9A1 ILE 66 HG23 -0.06 -0.03 -0.14 -0.04 0.93 0.66 1sg9A1 ILE 66 HD13 -0.08 -0.03 -0.05 -0.04 0.88 0.67 1sg9A1 LEU 67 H -0.03 0.53 -0.18 -0.55 8.37 8.15 1sg9A1 LEU 67 HA -0.03 0.00 0.41 -0.75 4.35 3.98 1sg9A1 LEU 67 HB2 -0.02 0.11 0.15 -0.04 1.64 1.84 1sg9A1 LEU 67 HB3 -0.02 -0.04 0.02 -0.04 1.64 1.56 1sg9A1 LEU 67 HG -0.03 0.18 0.05 -0.04 1.64 1.79 1sg9A1 LEU 67 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.80 1sg9A1 LEU 67 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.79 1sg9A1 GLU 68 H -0.03 0.50 -0.28 -0.55 8.60 8.25 1sg9A1 GLU 68 HA -0.03 0.02 0.48 -0.75 4.29 4.01 1sg9A1 GLU 68 HB2 -0.03 0.13 0.20 -0.04 2.09 2.35 1sg9A1 GLU 68 HB3 -0.03 -0.06 0.03 -0.04 1.99 1.89 1sg9A1 GLU 68 HG2 -0.02 -0.07 0.01 -0.04 2.34 2.22 1sg9A1 GLU 68 HG3 -0.02 0.24 0.09 -0.04 2.34 2.60 1sg9A1 LEU 69 H -0.03 0.65 -0.02 -0.55 8.37 8.43 1sg9A1 LEU 69 HA -0.03 0.02 0.46 -0.75 4.35 4.04 1sg9A1 LEU 69 HB2 -0.03 0.08 0.12 -0.04 1.64 1.77 1sg9A1 LEU 69 HB3 -0.02 -0.06 0.02 -0.04 1.64 1.55 1sg9A1 LEU 69 HG -0.03 0.15 0.05 -0.04 1.64 1.77 1sg9A1 LEU 69 HD13 -0.02 0.00 -0.04 -0.04 0.93 0.83 1sg9A1 LEU 69 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 1sg9A1 VAL 70 H -0.03 0.59 -0.24 -0.55 8.24 8.01 1sg9A1 VAL 70 HA -0.02 -0.01 0.41 -0.75 4.13 3.76 1sg9A1 VAL 70 HB -0.02 0.09 0.13 -0.04 2.12 2.28 1sg9A1 VAL 70 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.75 1sg9A1 VAL 70 HG23 -0.03 0.01 -0.02 -0.04 0.95 0.87 1sg9A1 GLU 71 H -0.02 0.54 -0.18 -0.55 8.60 8.39 1sg9A1 GLU 71 HA -0.01 0.04 0.40 -0.75 4.29 3.96 1sg9A1 GLU 71 HB2 -0.01 0.01 0.13 -0.04 2.09 2.17 1sg9A1 GLU 71 HB3 -0.02 0.12 0.19 -0.04 1.99 2.24 1sg9A1 GLU 71 HG2 -0.02 -0.00 -0.22 -0.04 2.34 2.06 1sg9A1 GLU 71 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.30 1sg9A1 LYS 72 H -0.03 0.42 -0.34 -0.55 8.42 7.91 1sg9A1 LYS 72 HA -0.06 0.01 0.44 -0.75 4.32 3.96 1sg9A1 LYS 72 HB2 -0.08 0.08 0.12 -0.04 1.87 1.95 1sg9A1 LYS 72 HB3 -0.04 0.15 0.19 -0.04 1.79 2.05 1sg9A1 LYS 72 HG2 -0.19 -0.03 -0.17 -0.04 1.46 1.04 1sg9A1 LYS 72 HG3 -0.27 -0.05 0.01 -0.04 1.46 1.11 1sg9A1 LYS 72 HD2 -0.16 -0.00 -0.03 -0.04 1.69 1.46 1sg9A1 LYS 72 HD3 -0.10 0.02 -0.01 -0.04 1.68 1.55 1sg9A1 LYS 72 HE2 -0.68 -0.01 -0.07 -0.04 2.99 2.18 1sg9A1 LYS 72 HE3 -0.62 -0.03 -0.04 -0.04 2.99 2.26 1sg9A1 ARG 73 H -0.01 0.66 -0.03 -0.55 8.46 8.53 1sg9A1 ARG 73 HA 0.02 0.10 0.32 -0.75 4.34 4.03 1sg9A1 ARG 73 HB2 -0.01 -0.03 0.07 -0.04 1.90 1.89 1sg9A1 ARG 73 HB3 -0.01 0.12 0.13 -0.04 1.80 2.00 1sg9A1 ARG 73 HG2 -0.03 -0.07 -0.08 -0.04 1.67 1.45 1sg9A1 ARG 73 HG3 -0.02 0.03 -0.23 -0.04 1.67 1.41 1sg9A1 ARG 73 HD2 -0.06 -0.01 -0.03 -0.04 3.22 3.07 1sg9A1 ARG 73 HD3 -0.07 -0.14 -0.01 -0.04 3.22 2.95 1sg9A1 ALA 74 H -0.00 0.39 -0.59 -0.55 8.40 7.65 1sg9A1 ALA 74 HA 0.01 0.01 0.38 -0.75 4.34 3.98 1sg9A1 ALA 74 HB3 0.01 0.06 0.09 -0.04 1.41 1.52 1sg9A1 SER 75 H 0.01 0.50 -0.41 -0.55 8.46 8.02 1sg9A1 SER 75 HA 0.06 0.08 0.58 -0.75 4.49 4.46 1sg9A1 SER 75 HB2 0.10 -0.08 0.15 -0.04 3.95 4.08 1sg9A1 SER 75 HB3 0.03 0.05 0.14 -0.04 3.93 4.11 1sg9A1 GLY 76 H 0.03 0.54 -0.41 -0.55 8.43 8.04 1sg9A1 GLY 76 HA2 0.06 -0.03 0.24 -0.51 4.01 3.77 1sg9A1 GLY 76 HA3 0.19 0.10 0.69 -0.51 4.01 4.48 1sg9A1 TYR 77 H -0.06 0.14 -0.26 -0.55 8.29 7.55 1sg9A1 TYR 77 HA -1.31 0.05 0.33 -0.75 4.56 2.88 1sg9A1 TYR 77 HB2 -0.51 0.03 0.02 -0.04 3.06 2.55 1sg9A1 TYR 77 HB3 -0.26 -0.00 -0.17 -0.04 2.98 2.51 1sg9A1 TYR 77 HD2 -0.63 -0.00 -0.11 -0.04 7.15 6.36 1sg9A1 TYR 77 HE2 0.03 -0.00 -0.12 -0.04 6.85 6.71 1sg9A1 PRO 78 HA -0.28 0.04 0.50 -0.51 4.44 4.20 1sg9A1 PRO 78 HB2 -0.95 -0.13 0.05 -0.04 2.28 1.21 1sg9A1 PRO 78 HB3 -0.52 -0.03 0.06 -0.04 2.02 1.48 1sg9A1 PRO 78 HG2 -0.70 0.03 0.01 -0.04 2.03 1.34 1sg9A1 PRO 78 HG3 -0.29 0.13 0.12 -0.04 2.03 1.95 1sg9A1 PRO 78 HD2 -1.11 0.05 0.18 -0.04 3.68 2.75 1sg9A1 PRO 78 HD3 -0.58 0.21 0.26 -0.04 3.65 3.50 1sg9A1 LEU 79 H -0.20 0.16 0.19 -0.55 8.37 7.98 1sg9A1 LEU 79 HA -0.14 0.17 0.42 -0.75 4.35 4.04 1sg9A1 LEU 79 HB2 -0.17 0.08 0.14 -0.04 1.64 1.64 1sg9A1 LEU 79 HB3 -0.36 -0.08 0.17 -0.04 1.64 1.33 1sg9A1 LEU 79 HG -0.48 0.01 -0.30 -0.04 1.64 0.83 1sg9A1 LEU 79 HD13 -0.12 0.02 0.03 -0.04 0.93 0.81 1sg9A1 LEU 79 HD23 -0.24 -0.01 -0.02 -0.04 0.89 0.58 1sg9A1 HIS 80 H -0.25 0.08 -0.14 -0.55 8.41 7.55 1sg9A1 HIS 80 HA -0.02 0.12 0.40 -0.75 4.63 4.38 1sg9A1 HIS 80 HB2 -0.15 -0.03 -0.06 -0.04 3.26 2.97 1sg9A1 HIS 80 HB3 -0.02 0.09 -0.13 -0.04 3.20 3.10 1sg9A1 HIS 80 HD2 -0.12 -0.02 0.02 -0.04 6.97 6.80 1sg9A1 HIS 80 HE1 0.00 -0.02 0.03 -0.04 7.75 7.72 1sg9A1 TYR 81 H -0.16 0.22 -0.53 -0.55 8.29 7.28 1sg9A1 TYR 81 HA -0.05 0.09 0.42 -0.75 4.56 4.27 1sg9A1 TYR 81 HB2 -0.76 0.16 0.04 -0.04 3.06 2.46 1sg9A1 TYR 81 HB3 -0.20 0.01 -0.06 -0.04 2.98 2.69 1sg9A1 TYR 81 HD2 -0.31 0.04 -0.20 -0.04 7.15 6.64 1sg9A1 TYR 81 HE2 -0.02 0.23 -0.09 -0.04 6.85 6.94 1sg9A1 ILE 82 H 0.01 0.33 -0.21 -0.55 8.25 7.83 1sg9A1 ILE 82 HA 0.17 0.04 0.39 -0.75 4.18 4.02 1sg9A1 ILE 82 HB -0.00 0.19 0.20 -0.04 1.89 2.24 1sg9A1 ILE 82 HG12 0.24 -0.04 -0.03 -0.04 1.49 1.61 1sg9A1 ILE 82 HG13 0.22 0.13 -0.05 -0.04 1.21 1.47 1sg9A1 ILE 82 HG23 0.02 -0.02 -0.10 -0.04 0.93 0.80 1sg9A1 ILE 82 HD13 0.06 -0.03 -0.05 -0.04 0.88 0.82 1sg9A1 LEU 83 H 0.00 0.32 -0.03 -0.55 8.37 8.11 1sg9A1 LEU 83 HA 0.02 0.11 0.46 -0.75 4.35 4.18 1sg9A1 LEU 83 HB2 0.05 0.00 0.10 -0.04 1.64 1.75 1sg9A1 LEU 83 HB3 0.04 -0.02 0.03 -0.04 1.64 1.65 1sg9A1 LEU 83 HG -0.10 0.08 -0.06 -0.04 1.64 1.52 1sg9A1 LEU 83 HD13 -0.06 -0.03 -0.07 -0.04 0.93 0.74 1sg9A1 LEU 83 HD23 -0.02 -0.00 -0.17 -0.04 0.89 0.65 1sg9A1 GLY 84 H 0.09 0.27 -0.47 -0.55 8.43 7.77 1sg9A1 GLY 84 HA2 0.07 0.13 0.38 -0.51 4.01 4.07 1sg9A1 GLY 84 HA3 0.05 0.06 0.52 -0.51 4.01 4.13 1sg9A1 GLU 85 H 0.12 0.11 -0.27 -0.55 8.60 8.01 1sg9A1 GLU 85 HA 0.10 0.17 0.64 -0.75 4.29 4.45 1sg9A1 GLU 85 HB2 0.09 -0.08 -0.18 -0.04 2.09 1.89 1sg9A1 GLU 85 HB3 0.06 0.12 -0.25 -0.04 1.99 1.88 1sg9A1 GLU 85 HG2 0.06 0.18 -0.34 -0.04 2.34 2.20 1sg9A1 GLU 85 HG3 0.10 -0.11 -0.29 -0.04 2.34 1.99 1sg9A1 LYS 86 H 0.12 0.66 0.21 -0.55 8.42 8.85 1sg9A1 LYS 86 HA -0.05 0.05 0.76 -0.75 4.32 4.33 1sg9A1 LYS 86 HB2 -0.31 -0.02 -0.15 -0.04 1.87 1.34 1sg9A1 LYS 86 HB3 -0.05 0.02 -0.01 -0.04 1.79 1.72 1sg9A1 LYS 86 HG2 -0.21 0.00 -0.09 -0.04 1.46 1.11 1sg9A1 LYS 86 HG3 -0.05 0.07 -0.40 -0.04 1.46 1.05 1sg9A1 LYS 86 HD2 -0.50 -0.08 0.09 -0.04 1.69 1.16 1sg9A1 LYS 86 HD3 -1.20 -0.08 0.00 -0.04 1.68 0.36 1sg9A1 LYS 86 HE2 -0.16 0.23 -0.03 -0.04 2.99 3.00 1sg9A1 LYS 86 HE3 -0.04 0.16 -0.04 -0.04 2.99 3.03 1sg9A1 GLU 87 H 0.05 0.11 0.09 -0.55 8.60 8.30 1sg9A1 GLU 87 HA 0.16 0.33 0.65 -0.75 4.29 4.68 1sg9A1 GLU 87 HB2 0.08 0.02 -0.02 -0.04 2.09 2.13 1sg9A1 GLU 87 HB3 0.06 -0.05 0.06 -0.04 1.99 2.02 1sg9A1 GLU 87 HG2 0.06 -0.19 -0.27 -0.04 2.34 1.90 1sg9A1 GLU 87 HG3 0.09 0.11 -0.31 -0.04 2.34 2.18 1sg9A1 PHE 88 H 0.31 0.78 0.25 -0.55 8.34 9.12 1sg9A1 PHE 88 HA 0.02 0.04 0.67 -0.75 4.62 4.60 1sg9A1 PHE 88 HB2 -0.05 0.05 -0.30 -0.04 3.15 2.81 1sg9A1 PHE 88 HB3 0.11 0.08 0.02 -0.04 3.06 3.23 1sg9A1 PHE 88 HD2 -0.04 0.07 -0.21 -0.04 7.28 7.06 1sg9A1 PHE 88 HE2 -0.03 0.09 -0.19 -0.04 7.38 7.21 1sg9A1 PHE 88 HZ -0.03 0.06 -0.42 -0.04 7.32 6.89 1sg9A1 MET 89 H -0.41 0.14 0.08 -0.55 8.47 7.73 1sg9A1 MET 89 HA -0.22 0.03 0.30 -0.75 4.52 3.88 1sg9A1 MET 89 HB2 0.27 0.23 -0.03 -0.04 2.15 2.59 1sg9A1 MET 89 HB3 0.15 0.09 0.20 -0.04 2.03 2.43 1sg9A1 MET 89 HG2 -0.86 -0.14 -0.13 -0.04 2.63 1.45 1sg9A1 MET 89 HG3 0.15 0.08 -0.07 -0.04 2.56 2.67 1sg9A1 MET 89 HE3 -0.14 0.03 -0.06 -0.04 2.10 1.89 1sg9A1 GLY 90 H 0.00 -0.03 -0.40 -0.55 8.43 7.45 1sg9A1 GLY 90 HA2 0.03 -0.05 0.19 -0.51 4.01 3.67 1sg9A1 GLY 90 HA3 0.03 0.16 0.46 -0.51 4.01 4.15 1sg9A1 LEU 91 H 0.16 0.44 -0.44 -0.55 8.37 7.98 1sg9A1 LEU 91 HA 0.03 0.20 0.86 -0.75 4.35 4.69 1sg9A1 LEU 91 HB2 -0.04 0.02 -0.04 -0.04 1.64 1.55 1sg9A1 LEU 91 HB3 -0.88 0.03 -0.06 -0.04 1.64 0.69 1sg9A1 LEU 91 HG 0.18 0.06 -0.25 -0.04 1.64 1.59 1sg9A1 LEU 91 HD13 -0.32 0.00 -0.09 -0.04 0.93 0.49 1sg9A1 LEU 91 HD23 -0.18 0.03 -0.08 -0.04 0.89 0.62 1sg9A1 SER 92 H 0.16 0.23 0.05 -0.55 8.46 8.36 1sg9A1 SER 92 HA 0.13 0.07 0.63 -0.75 4.49 4.57 1sg9A1 SER 92 HB2 0.07 -0.03 -0.04 -0.04 3.95 3.90 1sg9A1 SER 92 HB3 0.05 0.04 0.12 -0.04 3.93 4.10 1sg9A1 PHE 93 H 0.30 0.62 0.26 -0.55 8.34 8.97 1sg9A1 PHE 93 HA 0.10 0.14 0.76 -0.75 4.62 4.87 1sg9A1 PHE 93 HB2 0.01 0.07 0.12 -0.04 3.15 3.31 1sg9A1 PHE 93 HB3 -0.02 0.05 -0.09 -0.04 3.06 2.96 1sg9A1 PHE 93 HD2 0.03 0.12 -0.13 -0.04 7.28 7.26 1sg9A1 PHE 93 HE2 -0.02 0.06 -0.29 -0.04 7.38 7.09 1sg9A1 PHE 93 HZ -0.11 0.00 -0.23 -0.04 7.32 6.94 1sg9A1 LEU 94 H 0.06 0.14 0.16 -0.55 8.37 8.18 1sg9A1 LEU 94 HA 0.06 0.25 0.67 -0.75 4.35 4.58 1sg9A1 LEU 94 HB2 0.03 -0.06 0.12 -0.04 1.64 1.69 1sg9A1 LEU 94 HB3 0.03 0.05 0.04 -0.04 1.64 1.71 1sg9A1 LEU 94 HG -0.03 -0.00 0.03 -0.04 1.64 1.60 1sg9A1 LEU 94 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.83 1sg9A1 LEU 94 HD23 0.00 0.02 0.01 -0.04 0.89 0.87 1sg9A1 VAL 95 H 0.08 0.68 0.12 -0.55 8.24 8.57 1sg9A1 VAL 95 HA 0.07 0.09 0.58 -0.75 4.13 4.12 1sg9A1 VAL 95 HB 0.17 -0.02 -0.14 -0.04 2.12 2.09 1sg9A1 VAL 95 HG13 0.05 -0.00 -0.30 -0.04 0.97 0.67 1sg9A1 VAL 95 HG23 0.14 -0.02 -0.39 -0.04 0.95 0.64 1sg9A1 GLU 96 H 0.01 0.29 0.10 -0.55 8.60 8.46 1sg9A1 GLU 96 HA -0.22 0.13 0.45 -0.75 4.29 3.90 1sg9A1 GLU 96 HB2 -0.13 -0.06 0.16 -0.04 2.09 2.02 1sg9A1 GLU 96 HB3 -0.05 0.19 -0.08 -0.04 1.99 2.01 1sg9A1 GLU 96 HG2 -0.03 -0.09 -0.25 -0.04 2.34 1.93 1sg9A1 GLU 96 HG3 -0.09 0.18 -0.30 -0.04 2.34 2.09 1sg9A1 GLU 97 H -0.48 0.17 0.13 -0.55 8.60 7.88 1sg9A1 GLU 97 HA -0.87 0.06 0.45 -0.75 4.29 3.19 1sg9A1 GLU 97 HB2 -0.22 0.02 0.17 -0.04 2.09 2.02 1sg9A1 GLU 97 HB3 -0.11 -0.00 0.04 -0.04 1.99 1.88 1sg9A1 GLU 97 HG2 0.05 -0.02 0.00 -0.04 2.34 2.33 1sg9A1 GLU 97 HG3 0.05 0.10 0.13 -0.04 2.34 2.58 1sg9A1 GLY 98 H 0.03 0.21 0.20 -0.55 8.43 8.33 1sg9A1 GLY 98 HA2 0.04 -0.04 0.33 -0.51 4.01 3.84 1sg9A1 GLY 98 HA3 -0.00 0.15 0.75 -0.51 4.01 4.40 1sg9A1 VAL 99 H 0.07 0.42 0.02 -0.55 8.24 8.19 1sg9A1 VAL 99 HA 0.09 0.04 0.91 -0.75 4.13 4.42 1sg9A1 VAL 99 HB 0.08 0.01 0.03 -0.04 2.12 2.19 1sg9A1 VAL 99 HG13 0.07 0.05 -0.19 -0.04 0.97 0.87 1sg9A1 VAL 99 HG23 0.03 -0.00 -0.36 -0.04 0.95 0.58 1sg9A1 PHE 100 H 0.19 0.05 0.11 -0.55 8.34 8.14 1sg9A1 PHE 100 HA -0.02 0.06 0.47 -0.75 4.62 4.38 1sg9A1 PHE 100 HB2 -0.07 -0.02 0.11 -0.04 3.15 3.13 1sg9A1 PHE 100 HB3 -0.09 -0.08 0.08 -0.04 3.06 2.93 1sg9A1 PHE 100 HD2 -0.12 -0.07 -0.19 -0.04 7.28 6.85 1sg9A1 PHE 100 HE2 -0.14 -0.08 -0.06 -0.04 7.38 7.06 1sg9A1 PHE 100 HZ -0.14 -0.06 -0.02 -0.04 7.32 7.06 1sg9A1 VAL 101 H -0.66 0.12 0.13 -0.55 8.24 7.27 1sg9A1 VAL 101 HA -0.16 0.17 0.56 -0.75 4.13 3.95 1sg9A1 VAL 101 HB -0.42 -0.06 0.08 -0.04 2.12 1.68 1sg9A1 VAL 101 HG13 -0.24 0.04 -0.14 -0.04 0.97 0.59 1sg9A1 VAL 101 HG23 -0.26 -0.00 -0.10 -0.04 0.95 0.55 1sg9A1 PRO 102 HA -0.10 -0.04 0.34 -0.51 4.44 4.12 1sg9A1 PRO 102 HB2 -0.11 0.06 -0.09 -0.04 2.28 2.10 1sg9A1 PRO 102 HB3 -0.75 -0.03 0.00 -0.04 2.02 1.20 1sg9A1 PRO 102 HG2 -0.41 0.11 -0.02 -0.04 2.03 1.67 1sg9A1 PRO 102 HG3 -0.44 -0.07 0.06 -0.04 2.03 1.53 1sg9A1 PRO 102 HD2 -0.17 0.10 0.08 -0.04 3.68 3.66 1sg9A1 PRO 102 HD3 -0.14 0.27 0.24 -0.04 3.65 3.98 1sg9A1 ARG 103 H 0.10 0.07 0.18 -0.55 8.46 8.26 1sg9A1 ARG 103 HA 0.00 0.31 0.93 -0.75 4.34 4.83 1sg9A1 ARG 103 HB2 0.15 -0.11 0.12 -0.04 1.90 2.03 1sg9A1 ARG 103 HB3 0.08 -0.05 0.13 -0.04 1.80 1.92 1sg9A1 ARG 103 HG2 0.01 0.11 -0.05 -0.04 1.67 1.69 1sg9A1 ARG 103 HG3 0.15 0.00 0.02 -0.04 1.67 1.80 1sg9A1 ARG 103 HD2 -0.04 -0.06 0.07 -0.04 3.22 3.14 1sg9A1 ARG 103 HD3 -0.19 0.18 -0.13 -0.04 3.22 3.04 1sg9A1 PRO 104 HA 0.04 0.10 0.45 -0.51 4.44 4.52 1sg9A1 PRO 104 HB2 0.03 0.03 0.03 -0.04 2.28 2.33 1sg9A1 PRO 104 HB3 0.02 0.09 0.14 -0.04 2.02 2.23 1sg9A1 PRO 104 HG2 0.05 -0.05 0.14 -0.04 2.03 2.13 1sg9A1 PRO 104 HG3 0.03 0.10 0.11 -0.04 2.03 2.23 1sg9A1 PRO 104 HD2 0.03 0.12 0.28 -0.04 3.68 4.07 1sg9A1 PRO 104 HD3 0.02 0.23 0.21 -0.04 3.65 4.06 1sg9A1 GLU 105 H 0.10 0.16 -0.14 -0.55 8.60 8.18 1sg9A1 GLU 105 HA 0.14 0.07 0.45 -0.75 4.29 4.20 1sg9A1 GLU 105 HB2 0.13 0.03 0.06 -0.04 2.09 2.27 1sg9A1 GLU 105 HB3 0.11 0.06 0.04 -0.04 1.99 2.16 1sg9A1 GLU 105 HG2 0.02 0.05 0.06 -0.04 2.34 2.43 1sg9A1 GLU 105 HG3 0.06 -0.05 0.06 -0.04 2.34 2.37 1sg9A1 THR 106 H 0.21 0.25 -0.29 -0.55 8.28 7.91 1sg9A1 THR 106 HA 0.29 0.09 0.43 -0.75 4.39 4.45 1sg9A1 THR 106 HB 0.37 0.11 0.05 -0.04 4.32 4.80 1sg9A1 THR 106 HG23 0.15 0.00 0.02 -0.04 1.22 1.36 1sg9A1 GLU 107 H 0.11 0.37 -0.39 -0.55 8.60 8.15 1sg9A1 GLU 107 HA -0.29 0.07 0.41 -0.75 4.29 3.73 1sg9A1 GLU 107 HB2 -0.15 0.27 0.20 -0.04 2.09 2.37 1sg9A1 GLU 107 HB3 -0.20 0.02 -0.03 -0.04 1.99 1.73 1sg9A1 GLU 107 HG2 -0.93 0.04 0.06 -0.04 2.34 1.47 1sg9A1 GLU 107 HG3 -1.28 0.02 0.02 -0.04 2.34 1.06 1sg9A1 GLU 108 H 0.08 0.29 -0.22 -0.55 8.60 8.21 1sg9A1 GLU 108 HA -0.06 0.07 0.40 -0.75 4.29 3.94 1sg9A1 GLU 108 HB2 0.33 0.20 0.11 -0.04 2.09 2.69 1sg9A1 GLU 108 HB3 0.05 0.02 -0.00 -0.04 1.99 2.02 1sg9A1 GLU 108 HG2 0.02 0.03 0.02 -0.04 2.34 2.37 1sg9A1 GLU 108 HG3 0.08 0.04 0.08 -0.04 2.34 2.50 1sg9A1 LEU 109 H 0.02 0.21 -0.43 -0.55 8.37 7.63 1sg9A1 LEU 109 HA -0.63 0.07 0.39 -0.75 4.35 3.42 1sg9A1 LEU 109 HB2 0.10 -0.01 0.03 -0.04 1.64 1.72 1sg9A1 LEU 109 HB3 0.09 0.15 0.10 -0.04 1.64 1.94 1sg9A1 LEU 109 HG -0.09 -0.01 -0.08 -0.04 1.64 1.43 1sg9A1 LEU 109 HD13 0.21 0.02 -0.12 -0.04 0.93 1.00 1sg9A1 LEU 109 HD23 0.04 -0.00 -0.32 -0.04 0.89 0.56 1sg9A1 VAL 110 H 0.02 0.36 -0.22 -0.55 8.24 7.85 1sg9A1 VAL 110 HA 0.03 0.05 0.41 -0.75 4.13 3.86 1sg9A1 VAL 110 HB 0.03 0.10 0.13 -0.04 2.12 2.34 1sg9A1 VAL 110 HG13 0.13 0.01 -0.15 -0.04 0.97 0.93 1sg9A1 VAL 110 HG23 0.27 0.04 -0.00 -0.04 0.95 1.21 1sg9A1 GLU 111 H -0.08 0.44 -0.16 -0.55 8.60 8.26 1sg9A1 GLU 111 HA -0.06 0.09 0.42 -0.75 4.29 3.99 1sg9A1 GLU 111 HB2 -0.09 0.04 0.09 -0.04 2.09 2.10 1sg9A1 GLU 111 HB3 -0.08 -0.00 0.03 -0.04 1.99 1.90 1sg9A1 GLU 111 HG2 -0.12 0.01 -0.00 -0.04 2.34 2.19 1sg9A1 GLU 111 HG3 -0.11 0.27 0.07 -0.04 2.34 2.52 1sg9A1 LEU 112 H -0.13 0.36 -0.37 -0.55 8.37 7.68 1sg9A1 LEU 112 HA -0.07 0.05 0.45 -0.75 4.35 4.03 1sg9A1 LEU 112 HB2 -0.20 0.15 0.11 -0.04 1.64 1.66 1sg9A1 LEU 112 HB3 -0.10 -0.03 -0.06 -0.04 1.64 1.40 1sg9A1 LEU 112 HG -0.21 0.11 0.03 -0.04 1.64 1.52 1sg9A1 LEU 112 HD13 -0.47 -0.03 -0.10 -0.04 0.93 0.29 1sg9A1 LEU 112 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.75 1sg9A1 ALA 113 H -0.05 0.46 -0.17 -0.55 8.40 8.09 1sg9A1 ALA 113 HA 0.01 0.01 0.36 -0.75 4.34 3.96 1sg9A1 ALA 113 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 1sg9A1 LEU 114 H 0.00 0.59 -0.21 -0.55 8.37 8.21 1sg9A1 LEU 114 HA 0.03 0.05 0.42 -0.75 4.35 4.10 1sg9A1 LEU 114 HB2 -0.01 0.05 0.12 -0.04 1.64 1.76 1sg9A1 LEU 114 HB3 0.02 0.02 0.00 -0.04 1.64 1.64 1sg9A1 LEU 114 HG 0.07 0.05 -0.02 -0.04 1.64 1.70 1sg9A1 LEU 114 HD13 0.07 -0.01 -0.08 -0.04 0.93 0.87 1sg9A1 LEU 114 HD23 0.11 0.04 -0.09 -0.04 0.89 0.90 1sg9A1 GLU 115 H -0.02 0.42 -0.24 -0.55 8.60 8.22 1sg9A1 GLU 115 HA -0.02 0.03 0.43 -0.75 4.29 3.97 1sg9A1 GLU 115 HB2 -0.02 0.09 0.17 -0.04 2.09 2.28 1sg9A1 GLU 115 HB3 -0.03 -0.06 0.05 -0.04 1.99 1.91 1sg9A1 GLU 115 HG2 -0.04 -0.06 0.05 -0.04 2.34 2.26 1sg9A1 GLU 115 HG3 -0.04 0.39 0.19 -0.04 2.34 2.85 1sg9A1 LEU 116 H 0.02 0.53 -0.24 -0.55 8.37 8.13 1sg9A1 LEU 116 HA 0.06 0.01 0.43 -0.75 4.35 4.09 1sg9A1 LEU 116 HB2 0.07 0.12 0.10 -0.04 1.64 1.89 1sg9A1 LEU 116 HB3 0.17 -0.04 -0.03 -0.04 1.64 1.70 1sg9A1 LEU 116 HG 0.04 0.14 0.01 -0.04 1.64 1.79 1sg9A1 LEU 116 HD13 0.04 -0.03 -0.12 -0.04 0.93 0.78 1sg9A1 LEU 116 HD23 0.17 -0.02 -0.04 -0.04 0.89 0.96 1sg9A1 ILE 117 H 0.04 0.52 -0.18 -0.55 8.25 8.08 1sg9A1 ILE 117 HA 0.08 -0.05 0.40 -0.75 4.18 3.86 1sg9A1 ILE 117 HB 0.03 0.11 0.15 -0.04 1.89 2.14 1sg9A1 ILE 117 HG12 0.04 -0.09 -0.07 -0.04 1.49 1.33 1sg9A1 ILE 117 HG13 0.04 0.42 0.06 -0.04 1.21 1.70 1sg9A1 ILE 117 HG23 0.03 -0.02 -0.07 -0.04 0.93 0.83 1sg9A1 ILE 117 HD13 0.04 -0.03 -0.17 -0.04 0.88 0.67 1sg9A1 ARG 118 H 0.01 0.56 -0.14 -0.55 8.46 8.34 1sg9A1 ARG 118 HA 0.00 0.02 0.42 -0.75 4.34 4.03 1sg9A1 ARG 118 HB2 -0.03 0.06 0.17 -0.04 1.90 2.06 1sg9A1 ARG 118 HB3 -0.02 -0.06 0.05 -0.04 1.80 1.73 1sg9A1 ARG 118 HG2 0.00 -0.04 0.07 -0.04 1.67 1.66 1sg9A1 ARG 118 HG3 0.00 0.56 0.16 -0.04 1.67 2.35 1sg9A1 ARG 118 HD2 -0.02 -0.04 0.03 -0.04 3.22 3.15 1sg9A1 ARG 118 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.14 1sg9A1 LYS 119 H -0.06 0.54 -0.08 -0.55 8.42 8.27 1sg9A1 LYS 119 HA -0.15 -0.01 0.38 -0.75 4.32 3.78 1sg9A1 LYS 119 HB2 -0.19 -0.02 0.13 -0.04 1.87 1.75 1sg9A1 LYS 119 HB3 -0.29 0.05 0.18 -0.04 1.79 1.69 1sg9A1 LYS 119 HG2 -1.29 0.04 -0.28 -0.04 1.46 -0.11 1sg9A1 LYS 119 HG3 -0.39 -0.05 0.03 -0.04 1.46 1.01 1sg9A1 LYS 119 HD2 -0.21 -0.04 -0.02 -0.04 1.69 1.39 1sg9A1 LYS 119 HD3 -0.37 -0.01 -0.03 -0.04 1.68 1.23 1sg9A1 LYS 119 HE2 -0.45 0.03 -0.04 -0.04 2.99 2.48 1sg9A1 LYS 119 HE3 -0.22 -0.02 -0.02 -0.04 2.99 2.69 1sg9A1 TYR 120 H 0.04 0.48 -0.18 -0.55 8.29 8.08 1sg9A1 TYR 120 HA 0.00 0.18 0.89 -0.75 4.56 4.87 1sg9A1 TYR 120 HB2 0.00 0.03 0.04 -0.04 3.06 3.10 1sg9A1 TYR 120 HB3 0.00 -0.01 0.12 -0.04 2.98 3.05 1sg9A1 TYR 120 HD2 0.00 0.08 0.02 -0.04 7.15 7.22 1sg9A1 TYR 120 HE2 0.00 -0.04 -0.02 -0.04 6.85 6.75 1sg9A1 GLY 121 H 0.04 0.36 -0.27 -0.55 8.43 8.01 1sg9A1 GLY 121 HA2 0.03 0.05 0.35 -0.51 4.01 3.93 1sg9A1 GLY 121 HA3 0.04 -0.04 0.38 -0.51 4.01 3.88 1sg9A1 ILE 122 H 0.07 0.23 -0.04 -0.55 8.25 7.97 1sg9A1 ILE 122 HA 0.04 0.09 0.52 -0.75 4.18 4.07 1sg9A1 ILE 122 HB 0.06 -0.05 0.06 -0.04 1.89 1.91 1sg9A1 ILE 122 HG12 0.03 0.06 -0.04 -0.04 1.49 1.50 1sg9A1 ILE 122 HG13 0.14 0.00 -0.15 -0.04 1.21 1.16 1sg9A1 ILE 122 HG23 0.02 -0.04 -0.20 -0.04 0.93 0.67 1sg9A1 ILE 122 HD13 0.05 -0.02 -0.15 -0.04 0.88 0.71 1sg9A1 LYS 123 H 0.02 0.06 0.25 -0.55 8.42 8.19 1sg9A1 LYS 123 HA 0.01 0.23 0.99 -0.75 4.32 4.79 1sg9A1 LYS 123 HB2 0.02 -0.00 0.12 -0.04 1.87 1.96 1sg9A1 LYS 123 HB3 0.01 -0.01 0.07 -0.04 1.79 1.82 1sg9A1 LYS 123 HG2 0.01 0.00 -0.08 -0.04 1.46 1.35 1sg9A1 LYS 123 HG3 0.02 0.15 -0.30 -0.04 1.46 1.29 1sg9A1 LYS 123 HD2 0.02 0.02 0.03 -0.04 1.69 1.72 1sg9A1 LYS 123 HD3 0.02 -0.05 0.01 -0.04 1.68 1.62 1sg9A1 LYS 123 HE2 0.02 -0.05 0.01 -0.04 2.99 2.93 1sg9A1 LYS 123 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 1sg9A1 THR 124 H 0.01 0.05 0.24 -0.55 8.28 8.03 1sg9A1 THR 124 HA -0.05 0.29 1.13 -0.75 4.39 5.00 1sg9A1 THR 124 HB 0.04 -0.01 0.31 -0.04 4.32 4.62 1sg9A1 THR 124 HG23 0.17 -0.00 -0.15 -0.04 1.22 1.20 1sg9A1 VAL 125 H -0.10 0.77 0.38 -0.55 8.24 8.74 1sg9A1 VAL 125 HA 0.00 0.22 1.12 -0.75 4.13 4.72 1sg9A1 VAL 125 HB -0.03 0.04 -0.07 -0.04 2.12 2.02 1sg9A1 VAL 125 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.80 1sg9A1 VAL 125 HG23 0.01 -0.01 -0.30 -0.04 0.95 0.60 1sg9A1 ALA 126 H 0.01 0.67 0.49 -0.55 8.40 9.03 1sg9A1 ALA 126 HA -0.00 0.28 1.08 -0.75 4.34 4.94 1sg9A1 ALA 126 HB3 0.04 -0.02 0.06 -0.04 1.41 1.46 1sg9A1 ASP 127 H -0.00 0.61 0.22 -0.55 8.40 8.68 1sg9A1 ASP 127 HA 0.01 0.25 0.77 -0.75 4.63 4.92 1sg9A1 ASP 127 HB2 0.06 0.07 -0.19 -0.04 2.71 2.60 1sg9A1 ASP 127 HB3 0.05 -0.01 0.06 -0.04 2.70 2.76 1sg9A1 ILE 128 H -0.00 0.59 0.17 -0.55 8.25 8.46 1sg9A1 ILE 128 HA 0.04 0.06 0.75 -0.75 4.18 4.28 1sg9A1 ILE 128 HB 0.08 0.02 0.08 -0.04 1.89 2.03 1sg9A1 ILE 128 HG12 0.08 0.11 -0.19 -0.04 1.49 1.45 1sg9A1 ILE 128 HG13 0.02 0.02 -0.09 -0.04 1.21 1.12 1sg9A1 ILE 128 HG23 0.11 0.02 -0.02 -0.04 0.93 1.00 1sg9A1 ILE 128 HD13 -0.04 -0.01 -0.13 -0.04 0.88 0.65 1sg9A1 GLY 129 H -0.01 0.38 0.29 -0.55 8.43 8.54 1sg9A1 GLY 129 HA2 -0.08 -0.11 0.51 -0.51 4.01 3.81 1sg9A1 GLY 129 HA3 -0.16 0.11 0.60 -0.51 4.01 4.05 1sg9A1 THR 130 H 0.01 0.52 0.17 -0.55 8.28 8.44 1sg9A1 THR 130 HA 0.00 0.01 0.18 -0.75 4.39 3.83 1sg9A1 THR 130 HB 0.09 0.13 0.06 -0.04 4.32 4.56 1sg9A1 THR 130 HG23 0.13 0.05 -0.34 -0.04 1.22 1.02 1sg9A1 GLY 131 H -0.01 0.00 -0.32 -0.55 8.43 7.56 1sg9A1 GLY 131 HA2 0.01 -0.04 0.32 -0.51 4.01 3.79 1sg9A1 GLY 131 HA3 -0.01 0.06 0.42 -0.51 4.01 3.97 1sg9A1 SER 132 H -0.04 0.15 0.27 -0.55 8.46 8.29 1sg9A1 SER 132 HA 0.05 0.13 0.44 -0.75 4.49 4.36 1sg9A1 SER 132 HB2 0.09 0.19 0.06 -0.04 3.95 4.24 1sg9A1 SER 132 HB3 0.01 0.08 0.10 -0.04 3.93 4.07 1sg9A1 GLY 133 H -0.06 0.55 -0.11 -0.55 8.43 8.27 1sg9A1 GLY 133 HA2 0.11 -0.05 0.15 -0.51 4.01 3.71 1sg9A1 GLY 133 HA3 0.03 0.28 0.68 -0.51 4.01 4.49 1sg9A1 ALA 134 H -0.48 0.06 -0.06 -0.55 8.40 7.36 1sg9A1 ALA 134 HA -1.77 0.15 0.18 -0.75 4.34 2.14 1sg9A1 ALA 134 HB3 -1.38 0.00 0.02 -0.04 1.41 0.01 1sg9A1 ILE 135 H -0.22 0.08 -0.16 -0.55 8.25 7.40 1sg9A1 ILE 135 HA 0.09 0.11 0.42 -0.75 4.18 4.04 1sg9A1 ILE 135 HB 0.00 -0.07 0.01 -0.04 1.89 1.79 1sg9A1 ILE 135 HG12 0.06 0.05 -0.06 -0.04 1.49 1.50 1sg9A1 ILE 135 HG13 -0.11 -0.08 -0.00 -0.04 1.21 0.98 1sg9A1 ILE 135 HG23 0.06 0.02 -0.21 -0.04 0.93 0.75 1sg9A1 ILE 135 HD13 0.01 0.02 -0.09 -0.04 0.88 0.77 1sg9A1 GLY 136 H 0.09 0.01 -0.17 -0.55 8.43 7.82 1sg9A1 GLY 136 HA2 0.16 0.07 0.18 -0.51 4.01 3.91 1sg9A1 GLY 136 HA3 0.45 0.03 0.15 -0.51 4.01 4.13 1sg9A1 VAL 137 H -0.05 0.65 -0.14 -0.55 8.24 8.15 1sg9A1 VAL 137 HA -0.32 0.06 0.30 -0.75 4.13 3.42 1sg9A1 VAL 137 HB 0.24 0.07 -0.14 -0.04 2.12 2.25 1sg9A1 VAL 137 HG13 -0.22 0.02 -0.26 -0.04 0.97 0.47 1sg9A1 VAL 137 HG23 -0.83 -0.03 -0.07 -0.04 0.95 -0.02 1sg9A1 SER 138 H 0.14 0.34 -0.34 -0.55 8.46 8.05 1sg9A1 SER 138 HA -0.06 0.07 0.39 -0.75 4.49 4.13 1sg9A1 SER 138 HB2 0.27 0.09 0.14 -0.04 3.95 4.41 1sg9A1 SER 138 HB3 0.39 -0.08 -0.03 -0.04 3.93 4.17 1sg9A1 VAL 139 H 0.10 0.52 -0.17 -0.55 8.24 8.13 1sg9A1 VAL 139 HA 0.11 -0.01 0.29 -0.75 4.13 3.77 1sg9A1 VAL 139 HB 0.07 0.12 -0.01 -0.04 2.12 2.26 1sg9A1 VAL 139 HG13 0.04 -0.01 -0.28 -0.04 0.97 0.68 1sg9A1 VAL 139 HG23 0.08 0.04 -0.08 -0.04 0.95 0.95 1sg9A1 ALA 140 H 0.02 0.44 -0.27 -0.55 8.40 8.05 1sg9A1 ALA 140 HA -0.02 0.13 0.28 -0.75 4.34 3.98 1sg9A1 ALA 140 HB3 -0.01 -0.01 -0.02 -0.04 1.41 1.33 1sg9A1 LYS 141 H -0.19 0.19 -0.52 -0.55 8.42 7.35 1sg9A1 LYS 141 HA -0.25 0.10 0.50 -0.75 4.32 3.91 1sg9A1 LYS 141 HB2 -0.41 0.05 0.07 -0.04 1.87 1.53 1sg9A1 LYS 141 HB3 -0.92 0.02 0.17 -0.04 1.79 1.02 1sg9A1 LYS 141 HG2 -0.82 -0.11 -0.04 -0.04 1.46 0.46 1sg9A1 LYS 141 HG3 -1.09 -0.03 -0.17 -0.04 1.46 0.14 1sg9A1 LYS 141 HD2 -0.24 0.05 0.11 -0.04 1.69 1.56 1sg9A1 LYS 141 HD3 -0.23 0.05 0.03 -0.04 1.68 1.48 1sg9A1 LYS 141 HE2 -0.16 -0.09 0.01 -0.04 2.99 2.70 1sg9A1 LYS 141 HE3 -0.13 -0.06 0.02 -0.04 2.99 2.77 1sg9A1 PHE 142 H -0.13 0.46 -0.08 -0.55 8.34 8.03 1sg9A1 PHE 142 HA -0.01 0.18 0.91 -0.75 4.62 4.94 1sg9A1 PHE 142 HB2 -0.00 -0.02 0.07 -0.04 3.15 3.16 1sg9A1 PHE 142 HB3 -0.01 -0.09 0.18 -0.04 3.06 3.10 1sg9A1 PHE 142 HD2 -0.01 0.02 -0.05 -0.04 7.28 7.20 1sg9A1 PHE 142 HE2 -0.01 -0.07 -0.01 -0.04 7.38 7.25 1sg9A1 PHE 142 HZ -0.04 0.06 -0.02 -0.04 7.32 7.29 1sg9A1 SER 143 H 0.01 0.49 -0.30 -0.55 8.46 8.11 1sg9A1 SER 143 HA 0.05 0.06 0.54 -0.75 4.49 4.37 1sg9A1 SER 143 HB2 0.03 -0.11 0.15 -0.04 3.95 3.98 1sg9A1 SER 143 HB3 0.06 0.01 -0.17 -0.04 3.93 3.79 1sg9A1 ASP 144 H 0.02 0.11 0.12 -0.55 8.40 8.10 1sg9A1 ASP 144 HA -0.00 0.28 0.90 -0.75 4.63 5.06 1sg9A1 ASP 144 HB2 0.01 0.01 0.05 -0.04 2.71 2.73 1sg9A1 ASP 144 HB3 0.01 -0.01 0.17 -0.04 2.70 2.82 1sg9A1 ALA 145 H 0.00 -0.03 -0.16 -0.55 8.40 7.66 1sg9A1 ALA 145 HA -0.01 0.19 0.53 -0.75 4.34 4.29 1sg9A1 ALA 145 HB3 -0.01 -0.01 -0.17 -0.04 1.41 1.18 1sg9A1 ILE 146 H -0.07 0.56 0.43 -0.55 8.25 8.63 1sg9A1 ILE 146 HA -0.11 0.30 0.97 -0.75 4.18 4.59 1sg9A1 ILE 146 HB -0.16 -0.03 0.08 -0.04 1.89 1.73 1sg9A1 ILE 146 HG12 -0.09 0.26 0.32 -0.04 1.49 1.94 1sg9A1 ILE 146 HG13 -0.38 -0.13 -0.01 -0.04 1.21 0.66 1sg9A1 ILE 146 HG23 0.01 0.01 0.05 -0.04 0.93 0.96 1sg9A1 ILE 146 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.82 1sg9A1 VAL 147 H -0.24 0.81 0.35 -0.55 8.24 8.61 1sg9A1 VAL 147 HA -0.27 0.33 1.18 -0.75 4.13 4.62 1sg9A1 VAL 147 HB 0.02 -0.01 0.06 -0.04 2.12 2.15 1sg9A1 VAL 147 HG13 -0.05 -0.07 -0.36 -0.04 0.97 0.44 1sg9A1 VAL 147 HG23 0.01 0.05 -0.33 -0.04 0.95 0.64 1sg9A1 PHE 148 H -0.22 0.65 0.36 -0.55 8.34 8.57 1sg9A1 PHE 148 HA -0.44 0.22 0.93 -0.75 4.62 4.57 1sg9A1 PHE 148 HB2 -0.50 -0.02 0.18 -0.04 3.15 2.76 1sg9A1 PHE 148 HB3 -1.85 -0.03 -0.01 -0.04 3.06 1.13 1sg9A1 PHE 148 HD2 -0.32 0.02 -0.07 -0.04 7.28 6.87 1sg9A1 PHE 148 HE2 -0.12 0.02 -0.11 -0.04 7.38 7.13 1sg9A1 PHE 148 HZ -0.05 0.01 -0.08 -0.04 7.32 7.16 1sg9A1 ALA 149 H -0.13 0.98 0.41 -0.55 8.40 9.11 1sg9A1 ALA 149 HA 0.00 0.18 1.13 -0.75 4.34 4.90 1sg9A1 ALA 149 HB3 -0.19 -0.04 -0.04 -0.04 1.41 1.10 1sg9A1 THR 150 H 0.08 0.43 0.41 -0.55 8.28 8.65 1sg9A1 THR 150 HA 0.13 0.37 1.07 -0.75 4.39 5.21 1sg9A1 THR 150 HB 0.09 0.07 -0.11 -0.04 4.32 4.33 1sg9A1 THR 150 HG23 0.31 0.01 -0.33 -0.04 1.22 1.17 1sg9A1 ASP 151 H 0.04 0.57 0.33 -0.55 8.40 8.79 1sg9A1 ASP 151 HA -0.02 -0.01 0.67 -0.75 4.63 4.52 1sg9A1 ASP 151 HB2 0.03 0.04 -0.25 -0.04 2.71 2.49 1sg9A1 ASP 151 HB3 0.02 0.10 -0.01 -0.04 2.70 2.78 1sg9A1 VAL 152 H -0.04 0.15 0.22 -0.55 8.24 8.01 1sg9A1 VAL 152 HA -0.01 0.05 0.57 -0.75 4.13 3.99 1sg9A1 VAL 152 HB -0.01 0.04 0.08 -0.04 2.12 2.19 1sg9A1 VAL 152 HG13 -0.05 -0.00 -0.05 -0.04 0.97 0.82 1sg9A1 VAL 152 HG23 -0.03 0.00 -0.01 -0.04 0.95 0.87 1sg9A1 SER 153 H -0.01 -0.00 -0.12 -0.55 8.46 7.78 1sg9A1 SER 153 HA 0.01 0.19 0.78 -0.75 4.49 4.71 1sg9A1 SER 153 HB2 0.00 0.09 0.08 -0.04 3.95 4.08 1sg9A1 SER 153 HB3 0.01 -0.03 0.17 -0.04 3.93 4.04 1sg9A1 SER 154 H 0.01 0.27 0.22 -0.55 8.46 8.42 1sg9A1 SER 154 HA 0.02 0.10 0.38 -0.75 4.49 4.24 1sg9A1 SER 154 HB2 0.01 0.07 0.17 -0.04 3.95 4.16 1sg9A1 SER 154 HB3 0.01 -0.02 0.16 -0.04 3.93 4.04 1sg9A1 LYS 155 H 0.02 0.08 -0.12 -0.55 8.42 7.84 1sg9A1 LYS 155 HA 0.02 0.11 0.35 -0.75 4.32 4.05 1sg9A1 LYS 155 HB2 0.01 0.02 0.07 -0.04 1.87 1.93 1sg9A1 LYS 155 HB3 0.02 -0.01 0.05 -0.04 1.79 1.80 1sg9A1 LYS 155 HG2 0.00 0.07 -0.13 -0.04 1.46 1.36 1sg9A1 LYS 155 HG3 0.01 -0.03 -0.33 -0.04 1.46 1.08 1sg9A1 LYS 155 HD2 -0.01 0.05 -0.08 -0.04 1.69 1.61 1sg9A1 LYS 155 HD3 0.00 -0.06 0.01 -0.04 1.68 1.59 1sg9A1 LYS 155 HE2 0.00 -0.09 0.01 -0.04 2.99 2.86 1sg9A1 LYS 155 HE3 -0.02 0.21 0.02 -0.04 2.99 3.16 1sg9A1 ALA 156 H 0.03 0.06 -0.40 -0.55 8.40 7.54 1sg9A1 ALA 156 HA 0.04 0.12 0.40 -0.75 4.34 4.16 1sg9A1 ALA 156 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 1sg9A1 VAL 157 H 0.04 0.42 -0.16 -0.55 8.24 8.00 1sg9A1 VAL 157 HA 0.09 0.02 0.24 -0.75 4.13 3.72 1sg9A1 VAL 157 HB 0.04 0.14 0.10 -0.04 2.12 2.36 1sg9A1 VAL 157 HG13 0.07 -0.01 -0.26 -0.04 0.97 0.73 1sg9A1 VAL 157 HG23 0.04 0.01 -0.18 -0.04 0.95 0.78 1sg9A1 GLU 158 H 0.04 0.45 -0.16 -0.55 8.60 8.39 1sg9A1 GLU 158 HA 0.05 0.05 0.38 -0.75 4.29 4.02 1sg9A1 GLU 158 HB2 0.03 -0.01 0.04 -0.04 2.09 2.11 1sg9A1 GLU 158 HB3 0.03 0.00 0.08 -0.04 1.99 2.06 1sg9A1 GLU 158 HG2 0.03 0.02 0.14 -0.04 2.34 2.48 1sg9A1 GLU 158 HG3 0.02 0.06 -0.12 -0.04 2.34 2.26 1sg9A1 ILE 159 H 0.05 0.39 -0.32 -0.55 8.25 7.81 1sg9A1 ILE 159 HA 0.03 0.02 0.44 -0.75 4.18 3.93 1sg9A1 ILE 159 HB 0.05 0.07 0.13 -0.04 1.89 2.09 1sg9A1 ILE 159 HG12 0.02 0.01 0.00 -0.04 1.49 1.49 1sg9A1 ILE 159 HG13 0.02 -0.05 -0.11 -0.04 1.21 1.03 1sg9A1 ILE 159 HG23 0.06 -0.01 -0.13 -0.04 0.93 0.81 1sg9A1 ILE 159 HD13 0.02 -0.01 -0.12 -0.04 0.88 0.73 1sg9A1 ALA 160 H 0.09 0.74 -0.10 -0.55 8.40 8.59 1sg9A1 ALA 160 HA 0.09 0.31 0.28 -0.75 4.34 4.26 1sg9A1 ALA 160 HB3 0.23 0.01 -0.17 -0.04 1.41 1.44 1sg9A1 ARG 161 H 0.11 0.49 -0.34 -0.55 8.46 8.16 1sg9A1 ARG 161 HA 0.17 0.03 0.43 -0.75 4.34 4.21 1sg9A1 ARG 161 HB2 0.08 0.15 0.19 -0.04 1.90 2.28 1sg9A1 ARG 161 HB3 0.06 -0.02 -0.02 -0.04 1.80 1.78 1sg9A1 ARG 161 HG2 0.12 -0.01 0.07 -0.04 1.67 1.81 1sg9A1 ARG 161 HG3 0.16 -0.03 0.03 -0.04 1.67 1.79 1sg9A1 ARG 161 HD2 0.07 -0.01 -0.01 -0.04 3.22 3.23 1sg9A1 ARG 161 HD3 0.08 -0.02 0.02 -0.04 3.22 3.25 1sg9A1 LYS 162 H 0.03 0.49 -0.08 -0.55 8.42 8.31 1sg9A1 LYS 162 HA -0.01 -0.01 0.41 -0.75 4.32 3.95 1sg9A1 LYS 162 HB2 0.01 0.15 0.20 -0.04 1.87 2.18 1sg9A1 LYS 162 HB3 -0.02 -0.04 0.01 -0.04 1.79 1.70 1sg9A1 LYS 162 HG2 -0.00 -0.05 0.06 -0.04 1.46 1.42 1sg9A1 LYS 162 HG3 0.01 0.15 0.10 -0.04 1.46 1.69 1sg9A1 LYS 162 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 1sg9A1 LYS 162 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.62 1sg9A1 LYS 162 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.91 1sg9A1 LYS 162 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.89 1sg9A1 ASN 163 H -0.00 0.62 -0.17 -0.55 8.53 8.43 1sg9A1 ASN 163 HA -0.13 0.01 0.47 -0.75 4.76 4.36 1sg9A1 ASN 163 HB2 0.05 0.20 0.20 -0.04 2.88 3.30 1sg9A1 ASN 163 HB3 -0.06 -0.09 -0.02 -0.04 2.79 2.58 1sg9A1 ASN 163 HD21 0.17 0.33 0.13 -0.04 7.03 7.62 1sg9A1 ASN 163 HD22 0.19 0.40 0.09 -0.04 7.74 8.38 1sg9A1 ALA 164 H -0.11 0.53 -0.24 -0.55 8.40 8.04 1sg9A1 ALA 164 HA -0.27 0.04 0.37 -0.75 4.34 3.73 1sg9A1 ALA 164 HB3 -0.23 0.03 0.01 -0.04 1.41 1.18 1sg9A1 GLU 165 H -0.06 0.63 -0.08 -0.55 8.60 8.55 1sg9A1 GLU 165 HA -0.06 -0.12 0.50 -0.75 4.29 3.86 1sg9A1 GLU 165 HB2 -0.02 -0.03 0.12 -0.04 2.09 2.12 1sg9A1 GLU 165 HB3 -0.05 0.15 0.20 -0.04 1.99 2.25 1sg9A1 GLU 165 HG2 -0.03 -0.02 -0.01 -0.04 2.34 2.24 1sg9A1 GLU 165 HG3 -0.06 0.04 -0.24 -0.04 2.34 2.04 1sg9A1 ARG 166 H -0.15 0.60 -0.14 -0.55 8.46 8.22 1sg9A1 ARG 166 HA -0.20 -0.02 0.40 -0.75 4.34 3.76 1sg9A1 ARG 166 HB2 -0.22 -0.06 0.12 -0.04 1.90 1.70 1sg9A1 ARG 166 HB3 -0.31 0.07 0.24 -0.04 1.80 1.76 1sg9A1 ARG 166 HG2 -1.47 0.04 -0.29 -0.04 1.67 -0.09 1sg9A1 ARG 166 HG3 -0.47 -0.07 0.02 -0.04 1.67 1.11 1sg9A1 ARG 166 HD2 -0.27 -0.09 0.09 -0.04 3.22 2.91 1sg9A1 ARG 166 HD3 -0.34 0.16 0.08 -0.04 3.22 3.07 1sg9A1 HIS 167 H -0.18 0.31 -0.46 -0.55 8.41 7.54 1sg9A1 HIS 167 HA -0.14 0.16 0.85 -0.75 4.63 4.74 1sg9A1 HIS 167 HB2 -0.25 0.05 0.02 -0.04 3.26 3.04 1sg9A1 HIS 167 HB3 -0.21 -0.00 0.11 -0.04 3.20 3.05 1sg9A1 HIS 167 HD2 -0.56 0.17 -0.05 -0.04 6.97 6.48 1sg9A1 HIS 167 HE1 -0.16 -0.26 0.03 -0.04 7.75 7.31 1sg9A1 GLY 168 H -0.09 0.41 -0.35 -0.55 8.43 7.85 1sg9A1 GLY 168 HA2 -0.05 -0.05 0.37 -0.51 4.01 3.77 1sg9A1 GLY 168 HA3 -0.05 0.04 0.39 -0.51 4.01 3.88 1sg9A1 VAL 169 H -0.08 0.53 0.04 -0.55 8.24 8.18 1sg9A1 VAL 169 HA -0.07 0.24 0.86 -0.75 4.13 4.41 1sg9A1 VAL 169 HB -0.08 -0.06 0.05 -0.04 2.12 2.00 1sg9A1 VAL 169 HG13 -0.11 0.08 -0.34 -0.04 0.97 0.56 1sg9A1 VAL 169 HG23 -0.16 0.01 -0.11 -0.04 0.95 0.65 1sg9A1 SER 170 H -0.05 0.16 -0.02 -0.55 8.46 7.99 1sg9A1 SER 170 HA -0.04 0.15 0.40 -0.75 4.49 4.25 1sg9A1 SER 170 HB2 -0.01 0.00 0.02 -0.04 3.95 3.91 1sg9A1 SER 170 HB3 0.01 0.03 0.06 -0.04 3.93 3.99 1sg9A1 ASP 171 H -0.06 0.09 -0.41 -0.55 8.40 7.48 1sg9A1 ASP 171 HA 0.03 0.11 0.53 -0.75 4.63 4.55 1sg9A1 ASP 171 HB2 0.04 0.02 0.07 -0.04 2.71 2.80 1sg9A1 ASP 171 HB3 0.02 -0.05 0.02 -0.04 2.70 2.65 1sg9A1 ARG 172 H -0.17 0.36 -0.39 -0.55 8.46 7.70 1sg9A1 ARG 172 HA -0.15 0.16 0.87 -0.75 4.34 4.47 1sg9A1 ARG 172 HB2 -0.07 0.04 0.05 -0.04 1.90 1.87 1sg9A1 ARG 172 HB3 -0.07 0.12 0.24 -0.04 1.80 2.04 1sg9A1 ARG 172 HG2 0.00 0.02 -0.05 -0.04 1.67 1.60 1sg9A1 ARG 172 HG3 -0.02 -0.16 -0.41 -0.04 1.67 1.04 1sg9A1 ARG 172 HD2 -0.02 0.19 -0.12 -0.04 3.22 3.22 1sg9A1 ARG 172 HD3 -0.00 -0.08 -0.04 -0.04 3.22 3.05 1sg9A1 PHE 173 H -0.49 0.24 -0.10 -0.55 8.34 7.43 1sg9A1 PHE 173 HA -0.31 0.16 0.93 -0.75 4.62 4.65 1sg9A1 PHE 173 HB2 -0.17 0.07 -0.14 -0.04 3.15 2.87 1sg9A1 PHE 173 HB3 -0.20 -0.01 0.05 -0.04 3.06 2.85 1sg9A1 PHE 173 HD2 -0.07 0.06 -0.29 -0.04 7.28 6.95 1sg9A1 PHE 173 HE2 0.02 -0.14 -0.28 -0.04 7.38 6.94 1sg9A1 PHE 173 HZ 0.03 -0.12 -0.18 -0.04 7.32 7.01 1sg9A1 PHE 174 H -0.41 0.77 0.29 -0.55 8.34 8.44 1sg9A1 PHE 174 HA 0.02 0.16 0.97 -0.75 4.62 5.01 1sg9A1 PHE 174 HB2 0.22 -0.03 0.12 -0.04 3.15 3.41 1sg9A1 PHE 174 HB3 0.24 -0.02 0.00 -0.04 3.06 3.25 1sg9A1 PHE 174 HD2 -0.09 0.01 -0.09 -0.04 7.28 7.07 1sg9A1 PHE 174 HE2 -0.02 0.00 -0.09 -0.04 7.38 7.23 1sg9A1 PHE 174 HZ 0.03 0.16 -0.08 -0.04 7.32 7.38 1sg9A1 VAL 175 H 0.15 0.24 0.15 -0.55 8.24 8.23 1sg9A1 VAL 175 HA 0.14 0.41 1.12 -0.75 4.13 5.05 1sg9A1 VAL 175 HB -0.06 -0.03 -0.23 -0.04 2.12 1.75 1sg9A1 VAL 175 HG13 0.18 0.01 -0.06 -0.04 0.97 1.06 1sg9A1 VAL 175 HG23 0.11 -0.03 -0.33 -0.04 0.95 0.66 1sg9A1 ARG 176 H 0.18 0.60 0.35 -0.55 8.46 9.04 1sg9A1 ARG 176 HA 0.00 0.14 0.88 -0.75 4.34 4.60 1sg9A1 ARG 176 HB2 -0.34 -0.03 -0.06 -0.04 1.90 1.43 1sg9A1 ARG 176 HB3 -0.20 0.03 0.06 -0.04 1.80 1.65 1sg9A1 ARG 176 HG2 -0.12 0.05 -0.10 -0.04 1.67 1.45 1sg9A1 ARG 176 HG3 -0.13 -0.06 -0.48 -0.04 1.67 0.95 1sg9A1 ARG 176 HD2 -1.61 0.00 -0.21 -0.04 3.22 1.36 1sg9A1 ARG 176 HD3 -0.45 0.01 -0.02 -0.04 3.22 2.72 1sg9A1 LYS 177 H -0.02 0.13 0.15 -0.55 8.42 8.13 1sg9A1 LYS 177 HA 0.01 0.21 0.65 -0.75 4.32 4.44 1sg9A1 LYS 177 HB2 0.01 -0.03 0.07 -0.04 1.87 1.88 1sg9A1 LYS 177 HB3 -0.01 0.00 0.11 -0.04 1.79 1.86 1sg9A1 LYS 177 HG2 0.00 0.00 -0.09 -0.04 1.46 1.34 1sg9A1 LYS 177 HG3 0.01 0.00 -0.15 -0.04 1.46 1.28 1sg9A1 LYS 177 HD2 0.01 -0.07 -0.01 -0.04 1.69 1.58 1sg9A1 LYS 177 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 1sg9A1 LYS 177 HE2 0.00 0.00 0.03 -0.04 2.99 2.99 1sg9A1 LYS 177 HE3 0.01 0.16 0.06 -0.04 2.99 3.17 1sg9A1 GLY 178 H 0.01 0.52 0.24 -0.55 8.43 8.65 1sg9A1 GLY 178 HA2 0.01 -0.01 0.28 -0.51 4.01 3.78 1sg9A1 GLY 178 HA3 0.01 0.22 0.72 -0.51 4.01 4.44 1sg9A1 GLU 179 H 0.05 0.16 0.09 -0.55 8.60 8.36 1sg9A1 GLU 179 HA -0.08 0.16 0.96 -0.75 4.29 4.58 1sg9A1 GLU 179 HB2 -0.18 0.02 0.02 -0.04 2.09 1.92 1sg9A1 GLU 179 HB3 -0.05 -0.00 0.01 -0.04 1.99 1.91 1sg9A1 GLU 179 HG2 0.08 -0.03 0.08 -0.04 2.34 2.44 1sg9A1 GLU 179 HG3 0.24 0.00 -0.02 -0.04 2.34 2.53 1sg9A1 PHE 180 H -0.42 0.09 0.09 -0.55 8.34 7.55 1sg9A1 PHE 180 HA 0.09 0.05 0.29 -0.75 4.62 4.29 1sg9A1 PHE 180 HB2 0.20 0.05 -0.07 -0.04 3.15 3.28 1sg9A1 PHE 180 HB3 0.14 0.08 0.11 -0.04 3.06 3.35 1sg9A1 PHE 180 HD2 -0.05 0.02 -0.12 -0.04 7.28 7.08 1sg9A1 PHE 180 HE2 -0.62 0.06 -0.01 -0.04 7.38 6.76 1sg9A1 PHE 180 HZ -0.10 0.00 -0.01 -0.04 7.32 7.17 1sg9A1 LEU 181 H 0.37 0.14 0.14 -0.55 8.37 8.47 1sg9A1 LEU 181 HA 0.23 0.23 0.79 -0.75 4.35 4.84 1sg9A1 LEU 181 HB2 -0.04 0.03 -0.03 -0.04 1.64 1.56 1sg9A1 LEU 181 HB3 0.22 0.02 0.01 -0.04 1.64 1.84 1sg9A1 LEU 181 HG 0.07 -0.11 -0.38 -0.04 1.64 1.19 1sg9A1 LEU 181 HD13 0.14 0.02 -0.12 -0.04 0.93 0.94 1sg9A1 LEU 181 HD23 0.15 0.02 -0.12 -0.04 0.89 0.90 1sg9A1 GLU 182 H 0.24 0.45 0.03 -0.55 8.60 8.77 1sg9A1 GLU 182 HA 0.10 0.04 0.34 -0.75 4.29 4.01 1sg9A1 GLU 182 HB2 0.09 0.01 0.10 -0.04 2.09 2.26 1sg9A1 GLU 182 HB3 0.05 -0.01 0.02 -0.04 1.99 2.01 1sg9A1 GLU 182 HG2 0.23 0.01 0.06 -0.04 2.34 2.60 1sg9A1 GLU 182 HG3 0.10 -0.04 0.03 -0.04 2.34 2.39 1sg9A1 PRO 183 HA -0.12 0.08 0.43 -0.51 4.44 4.31 1sg9A1 PRO 183 HB2 -0.33 0.03 -0.23 -0.04 2.28 1.72 1sg9A1 PRO 183 HB3 -0.24 0.04 -0.02 -0.04 2.02 1.76 1sg9A1 PRO 183 HG2 -0.01 0.04 -0.50 -0.04 2.03 1.52 1sg9A1 PRO 183 HG3 -0.03 0.04 -0.00 -0.04 2.03 2.00 1sg9A1 PRO 183 HD2 0.11 0.14 -0.46 -0.04 3.68 3.42 1sg9A1 PRO 183 HD3 0.08 0.05 -0.12 -0.04 3.65 3.61 1sg9A1 PHE 184 H 0.14 0.51 -0.63 -0.55 8.34 7.80 1sg9A1 PHE 184 HA -0.09 0.19 0.84 -0.75 4.62 4.81 1sg9A1 PHE 184 HB2 -0.01 0.06 -0.04 -0.04 3.15 3.12 1sg9A1 PHE 184 HB3 -0.21 -0.08 0.09 -0.04 3.06 2.82 1sg9A1 PHE 184 HD2 -0.16 -0.03 -0.17 -0.04 7.28 6.88 1sg9A1 PHE 184 HE2 0.06 0.14 -0.13 -0.04 7.38 7.41 1sg9A1 PHE 184 HZ 0.18 -0.00 -0.32 -0.04 7.32 7.14 1sg9A1 LYS 185 H 0.04 0.37 -0.17 -0.55 8.42 8.10 1sg9A1 LYS 185 HA 0.12 0.06 0.37 -0.75 4.32 4.12 1sg9A1 LYS 185 HB2 0.01 0.02 0.12 -0.04 1.87 1.98 1sg9A1 LYS 185 HB3 0.02 0.00 -0.02 -0.04 1.79 1.75 1sg9A1 LYS 185 HG2 -0.00 -0.02 0.05 -0.04 1.46 1.44 1sg9A1 LYS 185 HG3 0.04 0.06 0.11 -0.04 1.46 1.63 1sg9A1 LYS 185 HD2 -0.01 0.07 0.07 -0.04 1.69 1.78 1sg9A1 LYS 185 HD3 -0.02 -0.02 0.03 -0.04 1.68 1.62 1sg9A1 LYS 185 HE2 -0.06 0.00 0.02 -0.04 2.99 2.91 1sg9A1 LYS 185 HE3 -0.01 -0.06 0.05 -0.04 2.99 2.93 1sg9A1 GLU 186 H 0.02 0.13 -0.25 -0.55 8.60 7.95 1sg9A1 GLU 186 HA 0.03 0.09 0.38 -0.75 4.29 4.04 1sg9A1 GLU 186 HB2 -0.01 0.03 0.08 -0.04 2.09 2.15 1sg9A1 GLU 186 HB3 -0.01 -0.02 0.06 -0.04 1.99 1.98 1sg9A1 GLU 186 HG2 -0.04 0.08 -0.40 -0.04 2.34 1.94 1sg9A1 GLU 186 HG3 -0.03 0.02 -0.10 -0.04 2.34 2.19 1sg9A1 LYS 187 H 0.02 0.48 -0.47 -0.55 8.42 7.90 1sg9A1 LYS 187 HA -0.09 0.18 0.82 -0.75 4.32 4.47 1sg9A1 LYS 187 HB2 -0.38 0.10 -0.03 -0.04 1.87 1.51 1sg9A1 LYS 187 HB3 -0.61 -0.00 0.01 -0.04 1.79 1.15 1sg9A1 LYS 187 HG2 -0.14 -0.13 -0.18 -0.04 1.46 0.96 1sg9A1 LYS 187 HG3 -0.82 0.01 -0.07 -0.04 1.46 0.54 1sg9A1 LYS 187 HD2 -0.31 0.03 -0.07 -0.04 1.69 1.30 1sg9A1 LYS 187 HD3 -0.13 0.07 -0.19 -0.04 1.68 1.38 1sg9A1 LYS 187 HE2 -0.07 -0.05 -0.12 -0.04 2.99 2.70 1sg9A1 LYS 187 HE3 -0.13 0.01 -0.08 -0.04 2.99 2.75 1sg9A1 PHE 188 H 0.18 0.32 -0.13 -0.55 8.34 8.15 1sg9A1 PHE 188 HA 0.01 0.01 0.23 -0.75 4.62 4.12 1sg9A1 PHE 188 HB2 0.07 -0.01 0.11 -0.04 3.15 3.28 1sg9A1 PHE 188 HB3 0.04 0.01 0.13 -0.04 3.06 3.19 1sg9A1 PHE 188 HD2 0.04 -0.04 -0.07 -0.04 7.28 7.17 1sg9A1 PHE 188 HE2 0.00 -0.02 -0.05 -0.04 7.38 7.27 1sg9A1 PHE 188 HZ 0.07 0.11 -0.10 -0.04 7.32 7.36 1sg9A1 ALA 189 H 0.09 0.11 -0.18 -0.55 8.40 7.87 1sg9A1 ALA 189 HA -0.20 0.09 0.35 -0.75 4.34 3.84 1sg9A1 ALA 189 HB3 0.01 -0.01 0.03 -0.04 1.41 1.40 1sg9A1 SER 190 H -0.05 0.11 -0.40 -0.55 8.46 7.57 1sg9A1 SER 190 HA -0.03 0.07 0.40 -0.75 4.49 4.18 1sg9A1 SER 190 HB2 0.03 -0.05 0.10 -0.04 3.95 3.99 1sg9A1 SER 190 HB3 -0.00 -0.07 0.06 -0.04 3.93 3.88 1sg9A1 ILE 191 H -0.16 0.48 -0.36 -0.55 8.25 7.66 1sg9A1 ILE 191 HA 0.02 -0.03 0.55 -0.75 4.18 3.96 1sg9A1 ILE 191 HB -0.18 0.13 0.05 -0.04 1.89 1.85 1sg9A1 ILE 191 HG12 0.19 -0.03 -0.22 -0.04 1.49 1.38 1sg9A1 ILE 191 HG13 -0.01 0.18 -0.18 -0.04 1.21 1.16 1sg9A1 ILE 191 HG23 0.00 -0.06 -0.34 -0.04 0.93 0.50 1sg9A1 ILE 191 HD13 0.01 -0.05 -0.17 -0.04 0.88 0.63 1sg9A1 GLU 192 H -0.01 0.28 0.32 -0.55 8.60 8.64 1sg9A1 GLU 192 HA -0.05 0.23 0.69 -0.75 4.29 4.40 1sg9A1 GLU 192 HB2 -0.01 0.01 0.26 -0.04 2.09 2.31 1sg9A1 GLU 192 HB3 -0.02 -0.01 0.13 -0.04 1.99 2.04 1sg9A1 GLU 192 HG2 -0.02 0.09 0.06 -0.04 2.34 2.42 1sg9A1 GLU 192 HG3 -0.01 0.12 0.14 -0.04 2.34 2.55 1sg9A1 MET 193 H -0.00 0.30 0.22 -0.55 8.47 8.44 1sg9A1 MET 193 HA 0.01 0.28 0.97 -0.75 4.52 5.02 1sg9A1 MET 193 HB2 0.01 0.05 -0.12 -0.04 2.15 2.05 1sg9A1 MET 193 HB3 0.01 -0.05 0.09 -0.04 2.03 2.04 1sg9A1 MET 193 HG2 0.02 -0.07 -0.30 -0.04 2.63 2.24 1sg9A1 MET 193 HG3 0.02 0.05 -0.05 -0.04 2.56 2.53 1sg9A1 MET 193 HE3 0.04 0.00 -0.10 -0.04 2.10 2.00 1sg9A1 ILE 194 H 0.04 0.74 0.37 -0.55 8.25 8.85 1sg9A1 ILE 194 HA 0.02 0.08 1.04 -0.75 4.18 4.57 1sg9A1 ILE 194 HB 0.08 -0.01 0.13 -0.04 1.89 2.04 1sg9A1 ILE 194 HG12 0.06 -0.01 -0.15 -0.04 1.49 1.36 1sg9A1 ILE 194 HG13 0.05 0.02 -0.37 -0.04 1.21 0.86 1sg9A1 ILE 194 HG23 -0.05 -0.02 -0.17 -0.04 0.93 0.64 1sg9A1 ILE 194 HD13 0.24 0.01 -0.15 -0.04 0.88 0.93 1sg9A1 LEU 195 H 0.01 0.81 0.36 -0.55 8.37 9.00 1sg9A1 LEU 195 HA 0.02 0.38 1.04 -0.75 4.35 5.04 1sg9A1 LEU 195 HB2 0.02 -0.00 0.10 -0.04 1.64 1.72 1sg9A1 LEU 195 HB3 0.03 -0.09 0.08 -0.04 1.64 1.62 1sg9A1 LEU 195 HG 0.02 0.01 -0.15 -0.04 1.64 1.49 1sg9A1 LEU 195 HD13 0.04 -0.01 -0.13 -0.04 0.93 0.79 1sg9A1 LEU 195 HD23 0.02 0.01 -0.05 -0.04 0.89 0.83 1sg9A1 SER 196 H 0.03 0.37 0.32 -0.55 8.46 8.63 1sg9A1 SER 196 HA -0.04 0.01 0.39 -0.75 4.49 4.10 1sg9A1 SER 196 HB2 -0.05 0.12 0.12 -0.04 3.95 4.10 1sg9A1 SER 196 HB3 -0.04 -0.04 -0.15 -0.04 3.93 3.67 1sg9A1 ASN 197 H -0.12 0.33 0.02 -0.55 8.53 8.22 1sg9A1 ASN 197 HA 0.06 0.09 0.86 -0.75 4.76 5.01 1sg9A1 ASN 197 HB2 0.06 -0.06 0.08 -0.04 2.88 2.92 1sg9A1 ASN 197 HB3 -0.08 -0.01 0.22 -0.04 2.79 2.88 1sg9A1 ASN 197 HD21 0.02 -0.01 0.01 -0.04 7.03 7.00 1sg9A1 ASN 197 HD22 -0.00 -0.07 0.05 -0.04 7.74 7.67 1sg9A1 PRO 198 HA -0.58 0.11 0.57 -0.51 4.44 4.02 1sg9A1 PRO 198 HB2 -1.45 0.06 -0.00 -0.04 2.28 0.85 1sg9A1 PRO 198 HB3 -2.05 -0.04 -0.01 -0.04 2.02 -0.12 1sg9A1 PRO 198 HG2 -0.24 0.05 -0.23 -0.04 2.03 1.58 1sg9A1 PRO 198 HG3 -0.59 -0.00 -0.09 -0.04 2.03 1.31 1sg9A1 PRO 198 HD2 0.10 0.22 0.12 -0.04 3.68 4.07 1sg9A1 PRO 198 HD3 -0.16 0.09 -0.36 -0.04 3.65 3.18 1sg9A1 PRO 199 HA -0.43 0.17 0.51 -0.51 4.44 4.18 1sg9A1 PRO 199 HB2 -0.14 0.01 -0.81 -0.04 2.28 1.30 1sg9A1 PRO 199 HB3 -0.26 0.00 -0.63 -0.04 2.02 1.10 1sg9A1 PRO 199 HG2 -0.10 -0.12 0.03 -0.04 2.03 1.81 1sg9A1 PRO 199 HG3 -0.12 0.09 0.02 -0.04 2.03 1.98 1sg9A1 PRO 199 HD2 -0.63 -0.02 0.18 -0.04 3.68 3.17 1sg9A1 PRO 199 HD3 -0.37 0.12 0.16 -0.04 3.65 3.52 1sg9A1 TYR 200 H -0.53 0.14 0.18 -0.55 8.29 7.54 1sg9A1 TYR 200 HA 0.08 0.20 0.78 -0.75 4.56 4.87 1sg9A1 TYR 200 HB2 0.25 -0.06 0.23 -0.04 3.06 3.44 1sg9A1 TYR 200 HB3 0.18 0.04 -0.15 -0.04 2.98 3.00 1sg9A1 TYR 200 HD2 0.05 0.05 -0.18 -0.04 7.15 7.02 1sg9A1 TYR 200 HE2 0.02 -0.07 -0.16 -0.04 6.85 6.60 1sg9A1 VAL 201 H -0.07 0.63 0.20 -0.55 8.24 8.45 1sg9A1 VAL 201 HA 0.14 0.08 0.73 -0.75 4.13 4.32 1sg9A1 VAL 201 HB -0.17 0.01 -0.21 -0.04 2.12 1.71 1sg9A1 VAL 201 HG13 0.10 0.05 -0.14 -0.04 0.97 0.94 1sg9A1 VAL 201 HG23 -0.16 -0.01 0.00 -0.04 0.95 0.74 1sg9A1 LYS 202 H 0.15 0.12 0.13 -0.55 8.42 8.26 1sg9A1 LYS 202 HA 0.15 0.17 0.26 -0.75 4.32 4.14 1sg9A1 LYS 202 HB2 0.11 -0.10 0.06 -0.04 1.87 1.90 1sg9A1 LYS 202 HB3 0.09 0.03 0.02 -0.04 1.79 1.89 1sg9A1 LYS 202 HG2 0.10 0.28 -0.16 -0.04 1.46 1.64 1sg9A1 LYS 202 HG3 0.12 -0.06 0.06 -0.04 1.46 1.54 1sg9A1 LYS 202 HD2 0.07 -0.07 0.01 -0.04 1.69 1.66 1sg9A1 LYS 202 HD3 0.06 0.04 0.04 -0.04 1.68 1.78 1sg9A1 LYS 202 HE2 0.06 0.12 0.06 -0.04 2.99 3.19 1sg9A1 LYS 202 HE3 0.07 -0.07 0.03 -0.04 2.99 2.98 1sg9A1 SER 203 H 0.09 0.46 0.04 -0.55 8.46 8.51 1sg9A1 SER 203 HA -0.23 0.05 0.28 -0.75 4.49 3.84 1sg9A1 SER 203 HB2 -0.03 -0.02 -0.04 -0.04 3.95 3.82 1sg9A1 SER 203 HB3 -0.16 0.06 -0.04 -0.04 3.93 3.76 1sg9A1 SER 204 H 0.04 0.03 -0.33 -0.55 8.46 7.65 1sg9A1 SER 204 HA -0.00 0.17 0.51 -0.75 4.49 4.41 1sg9A1 SER 204 HB2 0.03 0.02 0.07 -0.04 3.95 4.03 1sg9A1 SER 204 HB3 0.01 -0.03 0.02 -0.04 3.93 3.90 1sg9A1 ALA 205 H 0.13 0.45 -0.43 -0.55 8.40 8.01 1sg9A1 ALA 205 HA 0.11 -0.02 0.41 -0.75 4.34 4.08 1sg9A1 ALA 205 HB3 0.15 -0.01 0.03 -0.04 1.41 1.54 1sg9A1 HIS 206 H 0.18 0.05 0.16 -0.55 8.41 8.26 1sg9A1 HIS 206 HA 0.06 0.13 0.60 -0.75 4.63 4.66 1sg9A1 HIS 206 HB2 0.04 0.03 0.09 -0.04 3.26 3.38 1sg9A1 HIS 206 HB3 0.04 -0.07 0.14 -0.04 3.20 3.26 1sg9A1 HIS 206 HD2 0.03 -0.01 0.01 -0.04 6.97 6.96 1sg9A1 HIS 206 HE1 0.03 -0.09 -0.11 -0.04 7.75 7.53 1sg9A1 LEU 207 H -0.30 0.17 0.13 -0.55 8.37 7.83 1sg9A1 LEU 207 HA -0.10 0.12 0.66 -0.75 4.35 4.28 1sg9A1 LEU 207 HB2 -0.13 -0.01 0.05 -0.04 1.64 1.52 1sg9A1 LEU 207 HB3 -0.08 0.02 -0.13 -0.04 1.64 1.41 1sg9A1 LEU 207 HG 0.12 0.07 -0.01 -0.04 1.64 1.78 1sg9A1 LEU 207 HD13 0.13 0.01 -0.07 -0.04 0.93 0.96 1sg9A1 LEU 207 HD23 0.01 -0.02 -0.20 -0.04 0.89 0.64 1sg9A1 PRO 208 HA 0.04 0.12 0.49 -0.51 4.44 4.58 1sg9A1 PRO 208 HB2 0.01 -0.16 0.07 -0.04 2.28 2.16 1sg9A1 PRO 208 HB3 0.04 0.07 0.15 -0.04 2.02 2.24 1sg9A1 PRO 208 HG2 0.02 0.01 0.10 -0.04 2.03 2.12 1sg9A1 PRO 208 HG3 0.07 0.10 0.06 -0.04 2.03 2.22 1sg9A1 PRO 208 HD2 -0.03 -0.00 0.21 -0.04 3.68 3.81 1sg9A1 PRO 208 HD3 -0.02 0.36 0.32 -0.04 3.65 4.26 1sg9A1 LYS 209 H 0.06 0.17 0.18 -0.55 8.42 8.28 1sg9A1 LYS 209 HA 0.04 0.10 0.35 -0.75 4.32 4.06 1sg9A1 LYS 209 HB2 0.08 -0.06 0.21 -0.04 1.87 2.06 1sg9A1 LYS 209 HB3 0.15 0.11 0.05 -0.04 1.79 2.06 1sg9A1 LYS 209 HG2 0.08 -0.07 0.12 -0.04 1.46 1.55 1sg9A1 LYS 209 HG3 0.08 0.08 0.06 -0.04 1.46 1.65 1sg9A1 LYS 209 HD2 0.13 0.23 0.10 -0.04 1.69 2.11 1sg9A1 LYS 209 HD3 0.08 -0.06 0.12 -0.04 1.68 1.77 1sg9A1 LYS 209 HE2 0.05 -0.01 0.04 -0.04 2.99 3.03 1sg9A1 LYS 209 HE3 0.05 -0.04 0.04 -0.04 2.99 3.00 1sg9A1 ASP 210 H 0.05 0.01 -0.15 -0.55 8.40 7.77 1sg9A1 ASP 210 HA 0.24 0.36 0.53 -0.75 4.63 5.00 1sg9A1 ASP 210 HB2 -0.08 -0.10 0.06 -0.04 2.71 2.54 1sg9A1 ASP 210 HB3 -0.01 0.16 0.12 -0.04 2.70 2.93 1sg9A1 VAL 211 H -0.01 0.14 -0.12 -0.55 8.24 7.70 1sg9A1 VAL 211 HA -0.06 0.03 0.40 -0.75 4.13 3.75 1sg9A1 VAL 211 HB -0.05 -0.02 0.09 -0.04 2.12 2.10 1sg9A1 VAL 211 HG13 -0.04 -0.02 0.06 -0.04 0.97 0.93 1sg9A1 VAL 211 HG23 -0.06 0.06 -0.15 -0.04 0.95 0.76 1sg9A1 LEU 212 H 0.00 0.30 -0.77 -0.55 8.37 7.36 1sg9A1 LEU 212 HA -0.09 -0.00 0.34 -0.75 4.35 3.85 1sg9A1 LEU 212 HB2 -0.10 0.08 -0.01 -0.04 1.64 1.56 1sg9A1 LEU 212 HB3 -0.40 0.16 0.01 -0.04 1.64 1.38 1sg9A1 LEU 212 HG -0.28 -0.04 0.00 -0.04 1.64 1.28 1sg9A1 LEU 212 HD13 -0.09 -0.01 -0.00 -0.04 0.93 0.79 1sg9A1 LEU 212 HD23 -0.15 -0.01 -0.00 -0.04 0.89 0.69 1sg9A1 PHE 213 H 0.17 0.41 -0.40 -0.55 8.34 7.97 1sg9A1 PHE 213 HA 0.09 0.13 0.65 -0.75 4.62 4.74 1sg9A1 PHE 213 HB2 -0.07 0.14 0.12 -0.04 3.15 3.30 1sg9A1 PHE 213 HB3 0.18 -0.11 0.15 -0.04 3.06 3.24 1sg9A1 PHE 213 HD2 0.13 0.05 0.04 -0.04 7.28 7.47 1sg9A1 PHE 213 HE2 0.11 0.03 -0.14 -0.04 7.38 7.34 1sg9A1 PHE 213 HZ 0.10 0.03 -0.07 -0.04 7.32 7.33 1sg9A1 GLU 214 H 0.05 0.42 -0.42 -0.55 8.60 8.10 1sg9A1 GLU 214 HA 0.21 0.11 0.77 -0.75 4.29 4.63 1sg9A1 GLU 214 HB2 0.02 0.10 0.02 -0.04 2.09 2.19 1sg9A1 GLU 214 HB3 0.10 -0.06 0.02 -0.04 1.99 2.01 1sg9A1 GLU 214 HG2 -0.19 0.05 -0.09 -0.04 2.34 2.07 1sg9A1 GLU 214 HG3 -0.12 0.06 -0.08 -0.04 2.34 2.16 1sg9A1 PRO 215 HA 0.06 0.17 0.44 -0.51 4.44 4.60 1sg9A1 PRO 215 HB2 0.04 -0.12 0.03 -0.04 2.28 2.18 1sg9A1 PRO 215 HB3 0.04 0.04 0.06 -0.04 2.02 2.12 1sg9A1 PRO 215 HG2 0.10 0.04 -0.41 -0.04 2.03 1.72 1sg9A1 PRO 215 HG3 0.09 -0.04 -0.21 -0.04 2.03 1.83 1sg9A1 PRO 215 HD2 0.19 0.04 -0.07 -0.04 3.68 3.80 1sg9A1 PRO 215 HD3 0.20 0.19 -0.07 -0.04 3.65 3.94 1sg9A1 PRO 216 HA -0.09 0.14 0.55 -0.51 4.44 4.53 1sg9A1 PRO 216 HB2 0.25 -0.01 0.05 -0.04 2.28 2.53 1sg9A1 PRO 216 HB3 0.22 0.14 0.14 -0.04 2.02 2.48 1sg9A1 PRO 216 HG2 0.07 -0.08 0.13 -0.04 2.03 2.12 1sg9A1 PRO 216 HG3 0.08 0.11 0.10 -0.04 2.03 2.28 1sg9A1 PRO 216 HD2 0.05 0.01 0.25 -0.04 3.68 3.96 1sg9A1 PRO 216 HD3 0.06 0.40 0.20 -0.04 3.65 4.27 1sg9A1 GLU 217 H 0.03 0.15 -0.17 -0.55 8.60 8.06 1sg9A1 GLU 217 HA 0.04 0.12 0.37 -0.75 4.29 4.07 1sg9A1 GLU 217 HB2 -0.02 -0.02 -0.08 -0.04 2.09 1.93 1sg9A1 GLU 217 HB3 0.00 0.02 0.11 -0.04 1.99 2.09 1sg9A1 GLU 217 HG2 0.02 0.02 0.02 -0.04 2.34 2.36 1sg9A1 GLU 217 HG3 0.04 0.03 0.04 -0.04 2.34 2.41 1sg9A1 ALA 218 H -0.07 0.31 -0.75 -0.55 8.40 7.34 1sg9A1 ALA 218 HA -0.23 0.11 0.65 -0.75 4.34 4.11 1sg9A1 ALA 218 HB3 -0.16 0.04 0.04 -0.04 1.41 1.29 1sg9A1 LEU 219 H -0.25 0.38 -0.27 -0.55 8.37 7.68 1sg9A1 LEU 219 HA -0.39 0.17 1.03 -0.75 4.35 4.41 1sg9A1 LEU 219 HB2 -0.97 0.06 0.17 -0.04 1.64 0.86 1sg9A1 LEU 219 HB3 -0.66 -0.05 -0.03 -0.04 1.64 0.85 1sg9A1 LEU 219 HG -0.16 0.03 -0.18 -0.04 1.64 1.29 1sg9A1 LEU 219 HD13 -0.25 0.02 -0.08 -0.04 0.93 0.58 1sg9A1 LEU 219 HD23 -0.05 -0.00 -0.08 -0.04 0.89 0.71 1sg9A1 PHE 220 H -0.37 0.36 0.15 -0.55 8.34 7.93 1sg9A1 PHE 220 HA -0.01 0.24 0.49 -0.75 4.62 4.59 1sg9A1 PHE 220 HB2 -0.00 0.00 0.09 -0.04 3.15 3.20 1sg9A1 PHE 220 HB3 0.01 -0.14 -0.04 -0.04 3.06 2.85 1sg9A1 PHE 220 HD2 0.00 0.02 -0.22 -0.04 7.28 7.04 1sg9A1 PHE 220 HE2 -0.01 0.07 -0.04 -0.04 7.38 7.36 1sg9A1 PHE 220 HZ -0.02 0.04 -0.02 -0.04 7.32 7.27 1sg9A1 GLY 221 H 0.19 0.74 0.13 -0.55 8.43 8.94 1sg9A1 GLY 221 HA2 0.13 0.22 0.78 -0.51 4.01 4.63 1sg9A1 GLY 221 HA3 0.15 0.11 0.15 -0.51 4.01 3.91 1sg9A1 GLY 222 H 0.15 0.20 -0.18 -0.55 8.43 8.06 1sg9A1 GLY 222 HA2 0.07 0.15 0.32 -0.51 4.01 4.03 1sg9A1 GLY 222 HA3 0.09 0.08 0.57 -0.51 4.01 4.24 1sg9A1 GLU 223 H 0.05 0.22 0.18 -0.55 8.60 8.50 1sg9A1 GLU 223 HA 0.04 0.03 0.41 -0.75 4.29 4.01 1sg9A1 GLU 223 HB2 0.05 -0.04 0.14 -0.04 2.09 2.20 1sg9A1 GLU 223 HB3 0.04 0.09 0.01 -0.04 1.99 2.09 1sg9A1 GLU 223 HG2 0.02 -0.06 0.12 -0.04 2.34 2.38 1sg9A1 GLU 223 HG3 0.02 0.08 0.06 -0.04 2.34 2.46 1sg9A1 ASP 224 H 0.08 0.01 -0.12 -0.55 8.40 7.82 1sg9A1 ASP 224 HA 0.07 0.17 0.47 -0.75 4.63 4.60 1sg9A1 ASP 224 HB2 0.11 -0.11 0.11 -0.04 2.71 2.78 1sg9A1 ASP 224 HB3 0.12 0.04 -0.13 -0.04 2.70 2.69 1sg9A1 GLY 225 H 0.14 0.12 -0.27 -0.55 8.43 7.87 1sg9A1 GLY 225 HA2 0.18 -0.09 -0.14 -0.51 4.01 3.45 1sg9A1 GLY 225 HA3 0.19 0.22 0.26 -0.51 4.01 4.17 1sg9A1 LEU 226 H 0.19 -0.12 -0.01 -0.55 8.37 7.88 1sg9A1 LEU 226 HA 0.55 0.26 0.90 -0.75 4.35 5.31 1sg9A1 LEU 226 HB2 0.18 -0.01 -0.05 -0.04 1.64 1.72 1sg9A1 LEU 226 HB3 0.30 0.00 0.09 -0.04 1.64 1.99 1sg9A1 LEU 226 HG 0.15 0.02 -0.49 -0.04 1.64 1.28 1sg9A1 LEU 226 HD13 0.06 0.01 -0.12 -0.04 0.93 0.84 1sg9A1 LEU 226 HD23 0.13 0.06 -0.13 -0.04 0.89 0.90 1sg9A1 ASP 227 H 0.19 0.58 0.13 -0.55 8.40 8.76 1sg9A1 ASP 227 HA 0.16 0.06 0.38 -0.75 4.63 4.48 1sg9A1 ASP 227 HB2 0.15 -0.00 -0.09 -0.04 2.71 2.73 1sg9A1 ASP 227 HB3 0.15 0.05 -0.08 -0.04 2.70 2.78 1sg9A1 PHE 228 H 0.24 0.19 -0.24 -0.55 8.34 7.98 1sg9A1 PHE 228 HA 0.24 0.05 0.41 -0.75 4.62 4.57 1sg9A1 PHE 228 HB2 -0.08 0.06 0.07 -0.04 3.15 3.17 1sg9A1 PHE 228 HB3 -0.33 0.07 0.04 -0.04 3.06 2.79 1sg9A1 PHE 228 HD2 -0.38 0.01 -0.16 -0.04 7.28 6.70 1sg9A1 PHE 228 HE2 -0.34 -0.02 -0.09 -0.04 7.38 6.88 1sg9A1 PHE 228 HZ -0.22 0.01 -0.09 -0.04 7.32 6.98 1sg9A1 TYR 229 H 0.18 0.12 -0.20 -0.55 8.29 7.84 1sg9A1 TYR 229 HA 0.42 0.05 0.35 -0.75 4.56 4.63 1sg9A1 TYR 229 HB2 0.29 0.07 0.09 -0.04 3.06 3.47 1sg9A1 TYR 229 HB3 0.46 0.04 -0.03 -0.04 2.98 3.42 1sg9A1 TYR 229 HD2 0.39 -0.04 0.03 -0.04 7.15 7.49 1sg9A1 TYR 229 HE2 0.21 0.09 -0.01 -0.04 6.85 7.10 1sg9A1 ARG 230 H 0.33 0.48 -0.11 -0.55 8.46 8.60 1sg9A1 ARG 230 HA 0.22 0.10 0.36 -0.75 4.34 4.26 1sg9A1 ARG 230 HB2 0.17 0.01 0.11 -0.04 1.90 2.15 1sg9A1 ARG 230 HB3 0.10 0.02 -0.05 -0.04 1.80 1.82 1sg9A1 ARG 230 HG2 0.11 0.08 0.02 -0.04 1.67 1.83 1sg9A1 ARG 230 HG3 0.15 -0.02 -0.02 -0.04 1.67 1.74 1sg9A1 ARG 230 HD2 0.07 0.02 -0.04 -0.04 3.22 3.23 1sg9A1 ARG 230 HD3 0.07 0.03 -0.04 -0.04 3.22 3.24 1sg9A1 GLU 231 H 0.09 0.50 -0.11 -0.55 8.60 8.54 1sg9A1 GLU 231 HA -0.09 0.06 0.42 -0.75 4.29 3.93 1sg9A1 GLU 231 HB2 0.00 -0.04 0.10 -0.04 2.09 2.11 1sg9A1 GLU 231 HB3 0.02 0.10 0.16 -0.04 1.99 2.23 1sg9A1 GLU 231 HG2 -0.91 -0.03 -0.18 -0.04 2.34 1.17 1sg9A1 GLU 231 HG3 -0.36 0.00 -0.01 -0.04 2.34 1.93 1sg9A1 PHE 232 H -0.08 0.59 -0.14 -0.55 8.34 8.15 1sg9A1 PHE 232 HA -0.55 -0.03 0.43 -0.75 4.62 3.72 1sg9A1 PHE 232 HB2 -0.61 -0.07 0.07 -0.04 3.15 2.50 1sg9A1 PHE 232 HB3 -0.42 0.07 0.15 -0.04 3.06 2.82 1sg9A1 PHE 232 HD2 -1.02 -0.04 -0.10 -0.04 7.28 6.08 1sg9A1 PHE 232 HE2 -0.62 -0.00 -0.15 -0.04 7.38 6.57 1sg9A1 PHE 232 HZ -0.15 0.04 -0.16 -0.04 7.32 7.01 1sg9A1 PHE 233 H 0.20 0.64 0.02 -0.55 8.34 8.64 1sg9A1 PHE 233 HA -0.21 0.03 0.45 -0.75 4.62 4.14 1sg9A1 PHE 233 HB2 0.13 0.13 0.06 -0.04 3.15 3.43 1sg9A1 PHE 233 HB3 0.06 0.06 0.03 -0.04 3.06 3.16 1sg9A1 PHE 233 HD2 0.25 0.08 0.01 -0.04 7.28 7.57 1sg9A1 PHE 233 HE2 0.36 -0.04 -0.08 -0.04 7.38 7.58 1sg9A1 PHE 233 HZ 0.25 -0.02 -0.13 -0.04 7.32 7.38 1sg9A1 GLY 234 H -0.01 0.27 -0.46 -0.55 8.43 7.69 1sg9A1 GLY 234 HA2 -0.01 0.07 0.56 -0.51 4.01 4.12 1sg9A1 GLY 234 HA3 -0.05 -0.01 0.31 -0.51 4.01 3.76 1sg9A1 ARG 235 H -0.29 0.33 -0.20 -0.55 8.46 7.75 1sg9A1 ARG 235 HA -0.31 0.14 0.80 -0.75 4.34 4.21 1sg9A1 ARG 235 HB2 -0.64 0.05 0.14 -0.04 1.90 1.41 1sg9A1 ARG 235 HB3 -0.69 -0.11 0.06 -0.04 1.80 1.02 1sg9A1 ARG 235 HG2 -0.26 -0.02 -0.09 -0.04 1.67 1.27 1sg9A1 ARG 235 HG3 -0.34 0.21 0.10 -0.04 1.67 1.59 1sg9A1 ARG 235 HD2 -0.33 -0.01 0.01 -0.04 3.22 2.85 1sg9A1 ARG 235 HD3 -0.21 -0.05 -0.01 -0.04 3.22 2.92 1sg9A1 TYR 236 H -0.34 0.45 -0.01 -0.55 8.29 7.83 1sg9A1 TYR 236 HA -0.34 0.19 1.04 -0.75 4.56 4.68 1sg9A1 TYR 236 HB2 -0.91 0.06 -0.04 -0.04 3.06 2.12 1sg9A1 TYR 236 HB3 -0.29 0.02 -0.12 -0.04 2.98 2.55 1sg9A1 TYR 236 HD2 -1.04 0.18 0.02 -0.04 7.15 6.28 1sg9A1 TYR 236 HE2 -0.39 -0.03 -0.07 -0.04 6.85 6.31 1sg9A1 ASP 237 H 0.07 0.18 0.09 -0.55 8.40 8.19 1sg9A1 ASP 237 HA 0.06 0.15 0.79 -0.75 4.63 4.88 1sg9A1 ASP 237 HB2 0.03 0.05 0.05 -0.04 2.71 2.80 1sg9A1 ASP 237 HB3 0.18 0.03 0.20 -0.04 2.70 3.06 1sg9A1 THR 238 H 0.12 0.24 0.06 -0.55 8.28 8.15 1sg9A1 THR 238 HA 0.17 0.17 0.39 -0.75 4.39 4.36 1sg9A1 THR 238 HB 0.17 -0.01 0.02 -0.04 4.32 4.46 1sg9A1 THR 238 HG23 0.28 0.02 -0.13 -0.04 1.22 1.34 1sg9A1 SER 239 H 0.09 -0.02 -0.61 -0.55 8.46 7.37 1sg9A1 SER 239 HA 0.03 -0.01 0.40 -0.75 4.49 4.16 1sg9A1 SER 239 HB2 0.05 0.03 0.04 -0.04 3.95 4.03 1sg9A1 SER 239 HB3 0.02 0.04 -0.02 -0.04 3.93 3.92 1sg9A1 GLY 240 H 0.00 0.21 0.32 -0.55 8.43 8.42 1sg9A1 GLY 240 HA2 -0.03 -0.02 0.55 -0.51 4.01 4.01 1sg9A1 GLY 240 HA3 -0.03 0.04 0.52 -0.51 4.01 4.03 1sg9A1 LYS 241 H 0.00 0.39 -0.44 -0.55 8.42 7.81 1sg9A1 LYS 241 HA -0.05 0.33 0.99 -0.75 4.32 4.84 1sg9A1 LYS 241 HB2 0.03 -0.09 -0.14 -0.04 1.87 1.63 1sg9A1 LYS 241 HB3 -0.01 -0.07 -0.08 -0.04 1.79 1.58 1sg9A1 LYS 241 HG2 -0.11 0.21 -0.12 -0.04 1.46 1.39 1sg9A1 LYS 241 HG3 -0.06 0.14 -0.34 -0.04 1.46 1.16 1sg9A1 LYS 241 HD2 -0.01 -0.18 -0.14 -0.04 1.69 1.32 1sg9A1 LYS 241 HD3 -0.17 -0.05 -0.16 -0.04 1.68 1.26 1sg9A1 LYS 241 HE2 -0.34 0.03 -0.04 -0.04 2.99 2.60 1sg9A1 LYS 241 HE3 -1.46 -0.18 -0.08 -0.04 2.99 1.23 1sg9A1 ILE 242 H -0.01 0.53 0.33 -0.55 8.25 8.55 1sg9A1 ILE 242 HA -0.00 0.21 1.11 -0.75 4.18 4.74 1sg9A1 ILE 242 HB -0.02 0.01 0.22 -0.04 1.89 2.06 1sg9A1 ILE 242 HG12 -0.13 -0.11 0.05 -0.04 1.49 1.26 1sg9A1 ILE 242 HG13 -0.14 0.09 -0.15 -0.04 1.21 0.97 1sg9A1 ILE 242 HG23 0.01 -0.03 -0.15 -0.04 0.93 0.72 1sg9A1 ILE 242 HD13 -0.29 0.00 -0.03 -0.04 0.88 0.53 1sg9A1 VAL 243 H 0.08 0.71 0.36 -0.55 8.24 8.84 1sg9A1 VAL 243 HA 0.08 0.27 1.14 -0.75 4.13 4.87 1sg9A1 VAL 243 HB 0.28 -0.08 0.13 -0.04 2.12 2.41 1sg9A1 VAL 243 HG13 0.17 0.00 -0.16 -0.04 0.97 0.93 1sg9A1 VAL 243 HG23 0.25 0.01 -0.21 -0.04 0.95 0.96 1sg9A1 LEU 244 H 0.06 0.61 0.27 -0.55 8.37 8.77 1sg9A1 LEU 244 HA 0.08 0.34 1.10 -0.75 4.35 5.11 1sg9A1 LEU 244 HB2 0.03 0.00 -0.08 -0.04 1.64 1.55 1sg9A1 LEU 244 HB3 0.03 -0.03 0.13 -0.04 1.64 1.74 1sg9A1 LEU 244 HG 0.02 -0.08 -0.20 -0.04 1.64 1.34 1sg9A1 LEU 244 HD13 -0.00 0.03 -0.08 -0.04 0.93 0.84 1sg9A1 LEU 244 HD23 -0.05 0.00 -0.08 -0.04 0.89 0.72 1sg9A1 MET 245 H 0.16 0.57 0.33 -0.55 8.47 8.99 1sg9A1 MET 245 HA 0.14 0.27 1.17 -0.75 4.52 5.35 1sg9A1 MET 245 HB2 0.32 -0.07 0.00 -0.04 2.15 2.36 1sg9A1 MET 245 HB3 0.30 0.09 0.04 -0.04 2.03 2.42 1sg9A1 MET 245 HG2 0.07 0.02 -0.21 -0.04 2.63 2.47 1sg9A1 MET 245 HG3 0.15 -0.05 -0.45 -0.04 2.56 2.17 1sg9A1 MET 245 HE3 -0.64 -0.00 -0.19 -0.04 2.10 1.22 1sg9A1 GLU 246 H 0.20 0.48 0.46 -0.55 8.60 9.20 1sg9A1 GLU 246 HA 0.28 0.28 0.85 -0.75 4.29 4.94 1sg9A1 GLU 246 HB2 0.31 -0.08 0.18 -0.04 2.09 2.46 1sg9A1 GLU 246 HB3 0.26 -0.05 0.26 -0.04 1.99 2.42 1sg9A1 GLU 246 HG2 0.26 0.05 -0.08 -0.04 2.34 2.53 1sg9A1 GLU 246 HG3 0.04 0.14 0.18 -0.04 2.34 2.66 1sg9A1 ILE 247 H -0.17 0.55 0.19 -0.55 8.25 8.27 1sg9A1 ILE 247 HA -0.43 0.19 0.77 -0.75 4.18 3.96 1sg9A1 ILE 247 HB -0.26 -0.09 -0.03 -0.04 1.89 1.47 1sg9A1 ILE 247 HG12 -0.06 -0.03 -0.64 -0.04 1.49 0.72 1sg9A1 ILE 247 HG13 -0.16 0.08 -0.74 -0.04 1.21 0.35 1sg9A1 ILE 247 HG23 -0.07 0.03 -0.36 -0.04 0.93 0.49 1sg9A1 ILE 247 HD13 0.08 -0.03 -0.35 -0.04 0.88 0.54 1sg9A1 GLY 248 H -0.47 0.14 0.10 -0.55 8.43 7.66 1sg9A1 GLY 248 HA2 -0.27 0.11 0.64 -0.51 4.01 3.99 1sg9A1 GLY 248 HA3 -0.14 0.08 0.33 -0.51 4.01 3.77 1sg9A1 GLU 249 H -0.02 0.14 0.20 -0.55 8.60 8.37 1sg9A1 GLU 249 HA -0.01 0.29 0.42 -0.75 4.29 4.24 1sg9A1 GLU 249 HB2 0.01 -0.05 0.14 -0.04 2.09 2.16 1sg9A1 GLU 249 HB3 0.01 0.01 0.03 -0.04 1.99 2.01 1sg9A1 GLU 249 HG2 -0.01 -0.04 0.10 -0.04 2.34 2.35 1sg9A1 GLU 249 HG3 0.00 0.02 0.17 -0.04 2.34 2.49 1sg9A1 ASP 250 H -0.01 0.08 -0.27 -0.55 8.40 7.65 1sg9A1 ASP 250 HA -0.04 0.20 0.96 -0.75 4.63 4.99 1sg9A1 ASP 250 HB2 -0.00 0.03 0.10 -0.04 2.71 2.80 1sg9A1 ASP 250 HB3 -0.02 0.02 0.21 -0.04 2.70 2.86 1sg9A1 GLN 251 H -0.12 0.54 -0.18 -0.55 8.47 8.16 1sg9A1 GLN 251 HA -0.10 0.22 0.97 -0.75 4.36 4.70 1sg9A1 GLN 251 HB2 -0.17 0.07 0.01 -0.04 2.15 2.02 1sg9A1 GLN 251 HB3 -0.12 -0.03 0.08 -0.04 2.02 1.91 1sg9A1 GLN 251 HG2 0.00 0.08 -0.14 -0.04 2.40 2.30 1sg9A1 GLN 251 HG3 -0.04 -0.12 -0.19 -0.04 2.39 1.99 1sg9A1 GLN 251 HE21 0.26 0.31 0.03 -0.04 6.97 7.53 1sg9A1 GLN 251 HE22 0.13 0.06 -0.08 -0.04 7.69 7.76 1sg9A1 VAL 252 H -0.30 0.19 -0.09 -0.55 8.24 7.49 1sg9A1 VAL 252 HA -0.91 0.09 0.26 -0.75 4.13 2.83 1sg9A1 VAL 252 HB -0.54 -0.04 0.10 -0.04 2.12 1.59 1sg9A1 VAL 252 HG13 -1.24 0.03 -0.15 -0.04 0.97 -0.44 1sg9A1 VAL 252 HG23 -0.89 0.03 0.00 -0.04 0.95 0.06 1sg9A1 GLU 253 H -0.27 0.13 -0.14 -0.55 8.60 7.78 1sg9A1 GLU 253 HA -0.21 0.10 0.33 -0.75 4.29 3.76 1sg9A1 GLU 253 HB2 -0.14 -0.02 0.08 -0.04 2.09 1.97 1sg9A1 GLU 253 HB3 -0.10 0.04 -0.04 -0.04 1.99 1.85 1sg9A1 GLU 253 HG2 -0.07 0.02 -0.00 -0.04 2.34 2.24 1sg9A1 GLU 253 HG3 -0.08 0.03 -0.02 -0.04 2.34 2.24 1sg9A1 GLU 254 H -0.13 0.09 -0.31 -0.55 8.60 7.70 1sg9A1 GLU 254 HA -0.05 0.09 0.40 -0.75 4.29 3.98 1sg9A1 GLU 254 HB2 -0.06 0.01 0.08 -0.04 2.09 2.08 1sg9A1 GLU 254 HB3 -0.02 -0.00 -0.09 -0.04 1.99 1.84 1sg9A1 GLU 254 HG2 -0.03 -0.02 -0.01 -0.04 2.34 2.25 1sg9A1 GLU 254 HG3 -0.00 -0.01 -0.00 -0.04 2.34 2.29 1sg9A1 LEU 255 H -0.17 0.60 -0.16 -0.55 8.37 8.09 1sg9A1 LEU 255 HA -0.05 -0.01 0.45 -0.75 4.35 3.99 1sg9A1 LEU 255 HB2 -0.19 0.10 0.11 -0.04 1.64 1.62 1sg9A1 LEU 255 HB3 0.07 -0.02 -0.04 -0.04 1.64 1.60 1sg9A1 LEU 255 HG -0.18 0.06 0.01 -0.04 1.64 1.49 1sg9A1 LEU 255 HD13 -0.22 -0.04 -0.21 -0.04 0.93 0.41 1sg9A1 LEU 255 HD23 -0.38 -0.01 -0.03 -0.04 0.89 0.42 1sg9A1 LYS 256 H -0.13 0.54 -0.14 -0.55 8.42 8.14 1sg9A1 LYS 256 HA 0.08 0.13 0.36 -0.75 4.32 4.14 1sg9A1 LYS 256 HB2 -0.08 0.16 0.10 -0.04 1.87 2.01 1sg9A1 LYS 256 HB3 -0.00 -0.05 0.04 -0.04 1.79 1.73 1sg9A1 LYS 256 HG2 0.21 0.00 0.04 -0.04 1.46 1.67 1sg9A1 LYS 256 HG3 -0.17 0.07 0.01 -0.04 1.46 1.33 1sg9A1 LYS 256 HD2 -0.14 -0.05 -0.06 -0.04 1.69 1.40 1sg9A1 LYS 256 HD3 -0.02 -0.01 -0.00 -0.04 1.68 1.61 1sg9A1 LYS 256 HE2 0.09 0.05 -0.01 -0.04 2.99 3.09 1sg9A1 LYS 256 HE3 -0.26 -0.05 -0.08 -0.04 2.99 2.56 1sg9A1 LYS 257 H -0.03 0.28 -0.73 -0.55 8.42 7.37 1sg9A1 LYS 257 HA -0.02 0.11 0.60 -0.75 4.32 4.25 1sg9A1 LYS 257 HB2 -0.01 0.11 0.04 -0.04 1.87 1.97 1sg9A1 LYS 257 HB3 -0.01 -0.06 0.09 -0.04 1.79 1.77 1sg9A1 LYS 257 HG2 -0.02 -0.02 -0.12 -0.04 1.46 1.26 1sg9A1 LYS 257 HG3 -0.04 0.18 0.02 -0.04 1.46 1.58 1sg9A1 LYS 257 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.61 1sg9A1 LYS 257 HD3 -0.02 -0.04 -0.04 -0.04 1.68 1.54 1sg9A1 LYS 257 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.97 1sg9A1 LYS 257 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.87 1sg9A1 ILE 258 H -0.03 0.52 -0.21 -0.55 8.25 7.98 1sg9A1 ILE 258 HA 0.02 0.10 0.73 -0.75 4.18 4.27 1sg9A1 ILE 258 HB -0.01 0.08 0.14 -0.04 1.89 2.06 1sg9A1 ILE 258 HG12 0.07 -0.02 -0.06 -0.04 1.49 1.44 1sg9A1 ILE 258 HG13 0.03 0.12 -0.09 -0.04 1.21 1.23 1sg9A1 ILE 258 HG23 0.14 -0.04 -0.23 -0.04 0.93 0.76 1sg9A1 ILE 258 HD13 0.12 -0.06 -0.09 -0.04 0.88 0.81 1sg9A1 VAL 259 H -0.11 0.49 0.02 -0.55 8.24 8.09 1sg9A1 VAL 259 HA -0.14 0.13 0.75 -0.75 4.13 4.11 1sg9A1 VAL 259 HB -1.02 0.02 -0.16 -0.04 2.12 0.91 1sg9A1 VAL 259 HG13 -0.46 -0.02 -0.06 -0.04 0.97 0.39 1sg9A1 VAL 259 HG23 -0.30 0.03 -0.12 -0.04 0.95 0.52 1sg9A1 SER 260 H -0.05 0.12 0.05 -0.55 8.46 8.03 1sg9A1 SER 260 HA -0.02 0.19 0.71 -0.75 4.49 4.61 1sg9A1 SER 260 HB2 -0.01 -0.06 0.09 -0.04 3.95 3.93 1sg9A1 SER 260 HB3 -0.01 0.07 0.05 -0.04 3.93 4.00 1sg9A1 ASP 261 H -0.01 0.13 0.17 -0.55 8.40 8.15 1sg9A1 ASP 261 HA -0.01 0.01 0.33 -0.75 4.63 4.21 1sg9A1 ASP 261 HB2 -0.01 0.20 -0.05 -0.04 2.71 2.80 1sg9A1 ASP 261 HB3 -0.01 0.00 0.21 -0.04 2.70 2.86 1sg9A1 THR 262 H -0.04 0.05 -0.31 -0.55 8.28 7.43 1sg9A1 THR 262 HA -0.14 0.22 0.79 -0.75 4.39 4.51 1sg9A1 THR 262 HB -0.17 -0.01 -0.07 -0.04 4.32 4.04 1sg9A1 THR 262 HG23 -0.69 -0.01 -0.22 -0.04 1.22 0.27 1sg9A1 VAL 263 H -0.27 0.65 0.37 -0.55 8.24 8.44 1sg9A1 VAL 263 HA -0.08 0.13 0.88 -0.75 4.13 4.31 1sg9A1 VAL 263 HB -0.08 0.00 0.13 -0.04 2.12 2.14 1sg9A1 VAL 263 HG13 0.03 -0.01 -0.07 -0.04 0.97 0.88 1sg9A1 VAL 263 HG23 -0.03 0.03 -0.05 -0.04 0.95 0.86 1sg9A1 PHE 264 H 0.15 0.20 0.17 -0.55 8.34 8.30 1sg9A1 PHE 264 HA 0.08 0.37 1.21 -0.75 4.62 5.52 1sg9A1 PHE 264 HB2 -0.16 -0.02 0.11 -0.04 3.15 3.04 1sg9A1 PHE 264 HB3 -0.10 -0.03 -0.00 -0.04 3.06 2.88 1sg9A1 PHE 264 HD2 -0.10 0.02 -0.14 -0.04 7.28 7.02 1sg9A1 PHE 264 HE2 -0.12 0.03 -0.15 -0.04 7.38 7.09 1sg9A1 PHE 264 HZ -0.14 0.03 -0.21 -0.04 7.32 6.96 1sg9A1 LEU 265 H 0.28 0.56 0.31 -0.55 8.37 8.98 1sg9A1 LEU 265 HA 0.22 0.17 0.89 -0.75 4.35 4.88 1sg9A1 LEU 265 HB2 0.34 -0.03 0.02 -0.04 1.64 1.93 1sg9A1 LEU 265 HB3 0.21 0.07 0.04 -0.04 1.64 1.91 1sg9A1 LEU 265 HG 0.12 -0.06 -0.30 -0.04 1.64 1.36 1sg9A1 LEU 265 HD13 0.06 0.01 -0.10 -0.04 0.93 0.86 1sg9A1 LEU 265 HD23 0.10 0.03 -0.06 -0.04 0.89 0.92 1sg9A1 LYS 266 H 0.08 0.21 0.16 -0.55 8.42 8.32 1sg9A1 LYS 266 HA -0.04 0.01 1.17 -0.75 4.32 4.71 1sg9A1 LYS 266 HB2 -0.17 -0.11 -0.38 -0.04 1.87 1.17 1sg9A1 LYS 266 HB3 -0.46 -0.07 -0.57 -0.04 1.79 0.65 1sg9A1 LYS 266 HG2 -0.06 0.04 0.02 -0.04 1.46 1.41 1sg9A1 LYS 266 HG3 -0.20 0.05 -0.14 -0.04 1.46 1.12 1sg9A1 LYS 266 HD2 -0.53 0.04 -0.09 -0.04 1.69 1.07 1sg9A1 LYS 266 HD3 -0.15 -0.13 -0.16 -0.04 1.68 1.20 1sg9A1 LYS 266 HE2 -0.04 0.02 0.01 -0.04 2.99 2.95 1sg9A1 LYS 266 HE3 0.07 0.07 0.05 -0.04 2.99 3.13 1sg9A1 ASP 267 H -0.10 0.71 0.23 -0.55 8.40 8.70 1sg9A1 ASP 267 HA 0.13 0.14 0.36 -0.75 4.63 4.51 1sg9A1 ASP 267 HB2 -0.04 -0.17 0.10 -0.04 2.71 2.56 1sg9A1 ASP 267 HB3 0.01 -0.32 0.30 -0.04 2.70 2.65 1sg9A1 SER 268 H 0.05 0.16 0.21 -0.55 8.46 8.33 1sg9A1 SER 268 HA 0.02 0.23 0.66 -0.75 4.49 4.65 1sg9A1 SER 268 HB2 0.01 0.07 0.14 -0.04 3.95 4.13 1sg9A1 SER 268 HB3 0.03 0.05 0.09 -0.04 3.93 4.06 1sg9A1 ALA 269 H 0.00 -0.13 -0.04 -0.55 8.40 7.68 1sg9A1 ALA 269 HA -0.01 0.27 0.71 -0.75 4.34 4.56 1sg9A1 ALA 269 HB3 -0.01 0.00 0.10 -0.04 1.41 1.46 1sg9A1 GLY 270 H -0.03 0.17 -0.69 -0.55 8.43 7.34 1sg9A1 GLY 270 HA2 -0.08 0.10 0.14 -0.51 4.01 3.67 1sg9A1 GLY 270 HA3 -0.06 0.13 0.26 -0.51 4.01 3.82 1sg9A1 LYS 271 H -0.08 -0.10 -0.38 -0.55 8.42 7.31 1sg9A1 LYS 271 HA -0.13 0.25 0.89 -0.75 4.32 4.57 1sg9A1 LYS 271 HB2 -0.06 -0.11 0.01 -0.04 1.87 1.67 1sg9A1 LYS 271 HB3 -0.04 0.06 0.06 -0.04 1.79 1.83 1sg9A1 LYS 271 HG2 -0.04 0.08 -0.05 -0.04 1.46 1.41 1sg9A1 LYS 271 HG3 -0.04 0.13 -0.13 -0.04 1.46 1.39 1sg9A1 LYS 271 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.60 1sg9A1 LYS 271 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.64 1sg9A1 LYS 271 HE2 -0.01 0.02 0.01 -0.04 2.99 2.98 1sg9A1 LYS 271 HE3 -0.01 0.05 0.01 -0.04 2.99 3.00 1sg9A1 TYR 272 H -0.05 0.20 0.17 -0.55 8.29 8.06 1sg9A1 TYR 272 HA -0.04 0.06 0.39 -0.75 4.56 4.22 1sg9A1 TYR 272 HB2 -0.09 0.15 0.22 -0.04 3.06 3.30 1sg9A1 TYR 272 HB3 -0.07 -0.00 -0.08 -0.04 2.98 2.79 1sg9A1 TYR 272 HD2 0.01 0.04 -0.12 -0.04 7.15 7.04 1sg9A1 TYR 272 HE2 0.03 0.12 -0.05 -0.04 6.85 6.91 1sg9A1 ARG 273 H -0.09 0.47 0.47 -0.55 8.46 8.77 1sg9A1 ARG 273 HA -0.30 0.29 0.89 -0.75 4.34 4.47 1sg9A1 ARG 273 HB2 -0.40 -0.04 -0.17 -0.04 1.90 1.25 1sg9A1 ARG 273 HB3 -1.49 0.04 -0.05 -0.04 1.80 0.26 1sg9A1 ARG 273 HG2 -0.71 -0.04 -0.01 -0.04 1.67 0.86 1sg9A1 ARG 273 HG3 -0.57 -0.00 0.20 -0.04 1.67 1.26 1sg9A1 ARG 273 HD2 -0.16 -0.08 -0.00 -0.04 3.22 2.94 1sg9A1 ARG 273 HD3 -0.06 -0.12 0.04 -0.04 3.22 3.05 1sg9A1 PHE 274 H 0.03 0.40 0.32 -0.55 8.34 8.54 1sg9A1 PHE 274 HA 0.08 0.32 1.12 -0.75 4.62 5.38 1sg9A1 PHE 274 HB2 0.07 -0.08 -0.03 -0.04 3.15 3.07 1sg9A1 PHE 274 HB3 0.06 0.09 -0.07 -0.04 3.06 3.10 1sg9A1 PHE 274 HD2 0.07 0.04 -0.22 -0.04 7.28 7.13 1sg9A1 PHE 274 HE2 0.06 0.00 -0.20 -0.04 7.38 7.20 1sg9A1 PHE 274 HZ 0.05 0.02 -0.05 -0.04 7.32 7.29 1sg9A1 LEU 275 H 0.19 0.75 0.35 -0.55 8.37 9.11 1sg9A1 LEU 275 HA -0.30 0.26 1.03 -0.75 4.35 4.59 1sg9A1 LEU 275 HB2 -0.34 0.04 -0.00 -0.04 1.64 1.29 1sg9A1 LEU 275 HB3 0.11 -0.08 -0.06 -0.04 1.64 1.57 1sg9A1 LEU 275 HG 0.19 -0.03 0.04 -0.04 1.64 1.79 1sg9A1 LEU 275 HD13 0.14 0.02 -0.38 -0.04 0.93 0.66 1sg9A1 LEU 275 HD23 0.11 -0.01 -0.12 -0.04 0.89 0.84 1sg9A1 LEU 276 H -0.27 0.70 0.34 -0.55 8.37 8.59 1sg9A1 LEU 276 HA 0.01 0.35 1.12 -0.75 4.35 5.08 1sg9A1 LEU 276 HB2 0.01 -0.04 -0.13 -0.04 1.64 1.44 1sg9A1 LEU 276 HB3 -0.04 -0.04 0.10 -0.04 1.64 1.61 1sg9A1 LEU 276 HG -0.01 -0.02 -0.32 -0.04 1.64 1.25 1sg9A1 LEU 276 HD13 0.02 0.03 -0.12 -0.04 0.93 0.82 1sg9A1 LEU 276 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.77 1sg9A1 LEU 277 H 0.04 0.75 0.32 -0.55 8.37 8.94 1sg9A1 LEU 277 HA -0.03 0.19 0.94 -0.75 4.35 4.69 1sg9A1 LEU 277 HB2 0.03 -0.01 -0.06 -0.04 1.64 1.57 1sg9A1 LEU 277 HB3 0.15 -0.05 0.19 -0.04 1.64 1.89 1sg9A1 LEU 277 HG 0.07 -0.01 -0.33 -0.04 1.64 1.33 1sg9A1 LEU 277 HD13 -0.00 0.02 -0.11 -0.04 0.93 0.80 1sg9A1 LEU 277 HD23 0.20 -0.01 -0.09 -0.04 0.89 0.95 1sg9A1 ASN 278 H -0.01 0.29 0.10 -0.55 8.53 8.36 1sg9A1 ASN 278 HA -0.03 0.18 1.06 -0.75 4.76 5.21 1sg9A1 ASN 278 HB2 -0.01 -0.03 -0.03 -0.04 2.88 2.77 1sg9A1 ASN 278 HB3 -0.02 0.02 0.19 -0.04 2.79 2.95 1sg9A1 ASN 278 HD21 -0.27 0.07 -0.02 -0.04 7.03 6.77 1sg9A1 ASN 278 HD22 0.02 -0.04 -0.03 -0.04 7.74 7.65 1sg9A1 ARG 279 H -0.01 0.82 0.18 -0.55 8.46 8.89 1sg9A1 ARG 279 HA -0.01 0.15 0.82 -0.75 4.34 4.54 1sg9A1 ARG 279 HB2 0.02 0.31 0.14 -0.04 1.90 2.33 1sg9A1 ARG 279 HB3 0.01 -0.20 0.22 -0.04 1.80 1.79 1sg9A1 ARG 279 HG2 0.02 0.03 -0.11 -0.04 1.67 1.56 1sg9A1 ARG 279 HG3 0.04 -0.04 -0.28 -0.04 1.67 1.34 1sg9A1 ARG 279 HD2 0.05 0.02 -0.11 -0.04 3.22 3.14 1sg9A1 ARG 279 HD3 0.07 0.03 -0.25 -0.04 3.22 3.04 1sg9A1 ARG 280 H -0.09 0.08 -0.43 -0.55 8.46 7.47 1sg9A1 ARG 280 HA -0.07 0.21 0.53 -0.75 4.34 4.25 1sg9A1 ARG 280 HB2 -0.18 0.02 -0.11 -0.04 1.90 1.58 1sg9A1 ARG 280 HB3 -0.29 -0.09 0.10 -0.04 1.80 1.47 1sg9A1 ARG 280 HG2 -0.14 0.04 -0.02 -0.04 1.67 1.51 1sg9A1 ARG 280 HG3 -0.12 0.12 0.04 -0.04 1.67 1.67 1sg9A1 ARG 280 HD2 -0.39 -0.02 0.00 -0.04 3.22 2.77 1sg9A1 ARG 280 HD3 -0.91 -0.08 0.02 -0.04 3.22 2.22 1sg9A1 SER 281 H -0.03 0.21 -0.19 -0.55 8.46 7.91 1sg9A1 SER 281 HA -0.01 0.15 0.30 -0.75 4.49 4.17 1sg9A1 SER 281 HB2 -0.00 -0.00 0.04 -0.04 3.95 3.94 1sg9A1 SER 281 HB3 -0.01 0.00 -0.03 -0.04 3.93 3.86