============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. HIS 35 0.900 19.776 112.522 -14.228 -99.200 -91.000 TRP 36 1.040 20.970 111.812 -7.918 -99.200 -91.000 TRP6 36 1.020 19.813 112.745 -6.092 -99.200 -91.000 TYR 41 0.840 39.785 118.278 3.965 -99.200 -91.000 PHE 57 1.000 40.981 129.050 -10.190 -99.200 -91.000 PHE 65 1.000 30.349 112.719 -14.183 -99.200 -91.000 PHE 77 1.000 31.103 103.830 -20.541 -99.200 -91.000 HIS 78 0.900 23.793 101.423 -23.490 -99.200 -91.000 TRP 88 1.040 39.476 107.712 -13.758 -99.200 -91.000 TRP6 88 1.020 41.514 106.524 -14.025 -99.200 -91.000 HIS 94 0.900 37.905 116.860 -18.407 -99.200 -91.000 TRP 95 1.040 35.479 123.575 -16.927 -99.200 -91.000 TRP6 95 1.020 33.844 124.875 -18.028 -99.200 -91.000 TRP 108 1.040 39.370 109.895 -17.554 -99.200 -91.000 TRP6 108 1.020 39.320 112.196 -18.050 -99.200 -91.000 PHE 129 1.000 36.932 104.052 -5.942 -99.200 -91.000 HIS 168 0.900 28.646 96.790 13.512 -99.200 -91.000 TYR 172 0.840 37.898 93.587 9.865 -99.200 -91.000 HIS 184 0.900 31.962 110.841 22.048 -99.200 -91.000 TYR 186 0.840 27.196 109.868 11.924 -99.200 -91.000 PHE 201 1.000 44.357 108.564 19.103 -99.200 -91.000 TRP 212 1.040 45.343 101.583 17.292 -99.200 -91.000 TRP6 212 1.020 43.270 101.540 18.413 -99.200 -91.000 TYR 233 0.840 56.356 91.435 14.406 -99.200 -91.000 PHE 246 1.000 52.296 119.425 3.509 -99.200 -91.000 PHE 255 1.000 56.638 102.679 8.949 -99.200 -91.000 TRP 279 1.040 32.730 102.233 -7.914 -99.200 -91.000 TRP6 279 1.020 31.390 103.628 -6.559 -99.200 -91.000 PHE 290 1.000 27.381 105.193 4.783 -99.200 -91.000 TYR 291 0.840 23.556 103.279 0.179 -99.200 -91.000 PHE 306 1.000 25.251 121.840 3.743 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o8cA1 LEU 1 HA -0.01 -0.12 0.22 -0.75 4.35 3.68 1o8cA1 LEU 1 HB2 0.00 -0.10 -0.02 -0.04 1.64 1.49 1o8cA1 LEU 1 HB3 0.01 0.29 -0.00 -0.04 1.64 1.90 1o8cA1 LEU 1 HG -0.01 -0.05 -0.13 -0.04 1.64 1.41 1o8cA1 LEU 1 HD13 0.04 0.00 -0.28 -0.04 0.93 0.65 1o8cA1 LEU 1 HD23 -0.00 0.03 -0.36 -0.04 0.89 0.51 1o8cA1 GLN 2 H -0.03 0.07 0.15 -0.55 8.47 8.11 1o8cA1 GLN 2 HA -0.03 0.24 0.73 -0.75 4.36 4.54 1o8cA1 GLN 2 HB2 -0.04 -0.01 0.16 -0.04 2.15 2.21 1o8cA1 GLN 2 HB3 -0.04 -0.03 -0.02 -0.04 2.02 1.89 1o8cA1 GLN 2 HG2 -0.03 0.00 0.04 -0.04 2.40 2.37 1o8cA1 GLN 2 HG3 -0.03 -0.03 0.01 -0.04 2.39 2.30 1o8cA1 GLN 2 HE21 -0.02 0.01 -0.16 -0.04 6.97 6.76 1o8cA1 GLN 2 HE22 -0.03 -0.05 -0.08 -0.04 7.69 7.49 1o8cA1 ALA 3 H -0.05 0.51 0.37 -0.55 8.40 8.68 1o8cA1 ALA 3 HA -0.07 0.10 0.97 -0.75 4.34 4.58 1o8cA1 ALA 3 HB3 -0.13 0.03 -0.06 -0.04 1.41 1.21 1o8cA1 LEU 4 H -0.08 0.54 0.29 -0.55 8.37 8.57 1o8cA1 LEU 4 HA -0.07 0.07 0.74 -0.75 4.35 4.34 1o8cA1 LEU 4 HB2 -0.04 -0.05 0.07 -0.04 1.64 1.57 1o8cA1 LEU 4 HB3 -0.06 0.07 0.21 -0.04 1.64 1.82 1o8cA1 LEU 4 HG -0.05 0.04 -0.23 -0.04 1.64 1.37 1o8cA1 LEU 4 HD13 -0.02 0.01 -0.17 -0.04 0.93 0.71 1o8cA1 LEU 4 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.77 1o8cA1 LEU 5 H -0.08 0.67 0.41 -0.55 8.37 8.82 1o8cA1 LEU 5 HA -0.23 0.18 0.87 -0.75 4.35 4.42 1o8cA1 LEU 5 HB2 -0.15 0.02 -0.08 -0.04 1.64 1.39 1o8cA1 LEU 5 HB3 -0.09 -0.03 0.05 -0.04 1.64 1.54 1o8cA1 LEU 5 HG -0.15 -0.04 -0.12 -0.04 1.64 1.29 1o8cA1 LEU 5 HD13 -0.04 0.02 -0.20 -0.04 0.93 0.67 1o8cA1 LEU 5 HD23 -0.59 0.01 -0.24 -0.04 0.89 0.03 1o8cA1 LEU 6 H -0.08 0.75 0.37 -0.55 8.37 8.86 1o8cA1 LEU 6 HA 0.03 0.34 1.03 -0.75 4.35 4.99 1o8cA1 LEU 6 HB2 0.19 -0.09 0.16 -0.04 1.64 1.86 1o8cA1 LEU 6 HB3 0.25 0.05 0.02 -0.04 1.64 1.92 1o8cA1 LEU 6 HG -0.02 0.09 0.02 -0.04 1.64 1.69 1o8cA1 LEU 6 HD13 0.06 0.01 -0.18 -0.04 0.93 0.78 1o8cA1 LEU 6 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.72 1o8cA1 GLU 7 H -0.01 0.64 0.43 -0.55 8.60 9.10 1o8cA1 GLU 7 HA 0.04 0.09 0.88 -0.75 4.29 4.54 1o8cA1 GLU 7 HB2 -0.05 -0.01 0.02 -0.04 2.09 2.01 1o8cA1 GLU 7 HB3 -0.03 -0.00 0.03 -0.04 1.99 1.94 1o8cA1 GLU 7 HG2 0.03 0.04 -0.27 -0.04 2.34 2.10 1o8cA1 GLU 7 HG3 -0.01 0.08 -0.27 -0.04 2.34 2.10 1o8cA1 GLN 8 H -0.22 0.20 0.13 -0.55 8.47 8.03 1o8cA1 GLN 8 HA -0.38 0.39 1.08 -0.75 4.36 4.70 1o8cA1 GLN 8 HB2 -1.80 0.03 -0.21 -0.04 2.15 0.13 1o8cA1 GLN 8 HB3 -0.63 -0.05 0.04 -0.04 2.02 1.33 1o8cA1 GLN 8 HG2 -0.21 -0.13 -0.32 -0.04 2.40 1.70 1o8cA1 GLN 8 HG3 -0.31 0.14 -0.27 -0.04 2.39 1.91 1o8cA1 GLN 8 HE21 0.20 0.06 -0.08 -0.04 6.97 7.11 1o8cA1 GLN 8 HE22 -0.01 -0.05 -0.07 -0.04 7.69 7.52 1o8cA1 GLN 9 H -0.14 0.58 0.16 -0.55 8.47 8.52 1o8cA1 GLN 9 HA -0.08 0.05 0.30 -0.75 4.36 3.88 1o8cA1 GLN 9 HB2 -0.05 0.00 -0.08 -0.04 2.15 1.98 1o8cA1 GLN 9 HB3 -0.05 0.05 0.16 -0.04 2.02 2.15 1o8cA1 GLN 9 HG2 -0.08 -0.08 -0.37 -0.04 2.40 1.82 1o8cA1 GLN 9 HG3 -0.05 0.01 -0.09 -0.04 2.39 2.22 1o8cA1 GLN 9 HE21 -0.03 0.00 -0.09 -0.04 6.97 6.81 1o8cA1 GLN 9 HE22 -0.05 -0.03 -0.21 -0.04 7.69 7.36 1o8cA1 ASP 10 H -0.04 0.16 0.10 -0.55 8.40 8.07 1o8cA1 ASP 10 HA -0.03 0.03 0.34 -0.75 4.63 4.22 1o8cA1 ASP 10 HB2 -0.03 0.02 -0.17 -0.04 2.71 2.48 1o8cA1 ASP 10 HB3 -0.03 0.03 0.32 -0.04 2.70 2.99 1o8cA1 GLY 11 H -0.05 0.06 -0.24 -0.55 8.43 7.65 1o8cA1 GLY 11 HA2 -0.03 -0.01 0.29 -0.51 4.01 3.75 1o8cA1 GLY 11 HA3 -0.02 0.11 0.45 -0.51 4.01 4.03 1o8cA1 LYS 12 H -0.06 0.35 -0.60 -0.55 8.42 7.56 1o8cA1 LYS 12 HA -0.05 0.11 0.49 -0.75 4.32 4.12 1o8cA1 LYS 12 HB2 -0.05 0.03 0.06 -0.04 1.87 1.87 1o8cA1 LYS 12 HB3 -0.04 0.06 0.04 -0.04 1.79 1.80 1o8cA1 LYS 12 HG2 -0.02 -0.00 -0.01 -0.04 1.46 1.38 1o8cA1 LYS 12 HG3 -0.03 0.11 0.06 -0.04 1.46 1.56 1o8cA1 LYS 12 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.63 1o8cA1 LYS 12 HD3 -0.02 -0.02 0.03 -0.04 1.68 1.63 1o8cA1 LYS 12 HE2 -0.02 0.00 0.04 -0.04 2.99 2.98 1o8cA1 LYS 12 HE3 -0.02 0.01 0.05 -0.04 2.99 2.99 1o8cA1 THR 13 H -0.05 0.19 0.15 -0.55 8.28 8.03 1o8cA1 THR 13 HA -0.18 0.22 0.94 -0.75 4.39 4.62 1o8cA1 THR 13 HB -0.01 0.01 -0.13 -0.04 4.32 4.15 1o8cA1 THR 13 HG23 0.05 0.02 -0.15 -0.04 1.22 1.11 1o8cA1 LEU 14 H -0.09 0.67 0.36 -0.55 8.37 8.75 1o8cA1 LEU 14 HA -0.03 0.16 0.96 -0.75 4.35 4.68 1o8cA1 LEU 14 HB2 -0.05 -0.06 0.09 -0.04 1.64 1.58 1o8cA1 LEU 14 HB3 -0.03 0.01 -0.01 -0.04 1.64 1.56 1o8cA1 LEU 14 HG -0.06 0.01 -0.30 -0.04 1.64 1.24 1o8cA1 LEU 14 HD13 -0.04 -0.02 -0.10 -0.04 0.93 0.73 1o8cA1 LEU 14 HD23 -0.03 0.03 -0.06 -0.04 0.89 0.79 1o8cA1 ALA 15 H -0.02 0.21 0.19 -0.55 8.40 8.23 1o8cA1 ALA 15 HA -0.02 0.33 1.06 -0.75 4.34 4.96 1o8cA1 ALA 15 HB3 -0.01 0.00 0.05 -0.04 1.41 1.41 1o8cA1 SER 16 H -0.03 0.57 0.34 -0.55 8.46 8.79 1o8cA1 SER 16 HA -0.02 0.08 0.63 -0.75 4.49 4.42 1o8cA1 SER 16 HB2 -0.02 0.02 0.06 -0.04 3.95 3.97 1o8cA1 SER 16 HB3 -0.02 0.05 -0.13 -0.04 3.93 3.79 1o8cA1 VAL 17 H -0.02 0.15 0.18 -0.55 8.24 8.00 1o8cA1 VAL 17 HA -0.05 0.33 0.98 -0.75 4.13 4.63 1o8cA1 VAL 17 HB -0.02 -0.03 0.14 -0.04 2.12 2.16 1o8cA1 VAL 17 HG13 -0.03 -0.01 -0.21 -0.04 0.97 0.68 1o8cA1 VAL 17 HG23 -0.03 -0.03 -0.16 -0.04 0.95 0.70 1o8cA1 GLN 18 H -0.05 0.67 0.39 -0.55 8.47 8.93 1o8cA1 GLN 18 HA -0.02 0.13 0.85 -0.75 4.36 4.56 1o8cA1 GLN 18 HB2 -0.05 0.03 -0.01 -0.04 2.15 2.09 1o8cA1 GLN 18 HB3 -0.02 0.02 -0.03 -0.04 2.02 1.95 1o8cA1 GLN 18 HG2 -0.02 0.01 -0.12 -0.04 2.40 2.24 1o8cA1 GLN 18 HG3 -0.03 -0.06 -0.55 -0.04 2.39 1.71 1o8cA1 GLN 18 HE21 -0.02 -0.01 -0.12 -0.04 6.97 6.78 1o8cA1 GLN 18 HE22 -0.03 0.01 -0.13 -0.04 7.69 7.50 1o8cA1 THR 19 H -0.01 0.14 0.10 -0.55 8.28 7.97 1o8cA1 THR 19 HA -0.01 0.24 0.81 -0.75 4.39 4.68 1o8cA1 THR 19 HB -0.00 -0.05 0.20 -0.04 4.32 4.43 1o8cA1 THR 19 HG23 -0.00 0.02 -0.10 -0.04 1.22 1.09 1o8cA1 LEU 20 H -0.00 0.48 0.18 -0.55 8.37 8.48 1o8cA1 LEU 20 HA 0.04 0.07 0.80 -0.75 4.35 4.51 1o8cA1 LEU 20 HB2 0.06 0.05 -0.08 -0.04 1.64 1.63 1o8cA1 LEU 20 HB3 0.13 -0.04 0.05 -0.04 1.64 1.74 1o8cA1 LEU 20 HG -0.03 0.05 -0.11 -0.04 1.64 1.50 1o8cA1 LEU 20 HD13 -0.04 0.00 -0.12 -0.04 0.93 0.73 1o8cA1 LEU 20 HD23 0.03 -0.00 -0.20 -0.04 0.89 0.68 1o8cA1 ASP 21 H 0.06 0.09 0.14 -0.55 8.40 8.15 1o8cA1 ASP 21 HA 0.02 0.24 0.80 -0.75 4.63 4.94 1o8cA1 ASP 21 HB2 0.02 0.09 0.05 -0.04 2.71 2.83 1o8cA1 ASP 21 HB3 0.03 -0.08 0.06 -0.04 2.70 2.67 1o8cA1 GLU 22 H 0.02 0.20 0.12 -0.55 8.60 8.39 1o8cA1 GLU 22 HA 0.03 0.10 0.40 -0.75 4.29 4.07 1o8cA1 GLU 22 HB2 0.00 -0.06 0.10 -0.04 2.09 2.09 1o8cA1 GLU 22 HB3 -0.00 0.05 -0.08 -0.04 1.99 1.92 1o8cA1 GLU 22 HG2 0.00 0.03 0.02 -0.04 2.34 2.35 1o8cA1 GLU 22 HG3 0.00 0.02 0.06 -0.04 2.34 2.38 1o8cA1 SER 23 H 0.01 0.01 -0.32 -0.55 8.46 7.62 1o8cA1 SER 23 HA -0.02 0.10 0.26 -0.75 4.49 4.07 1o8cA1 SER 23 HB2 -0.02 0.04 0.03 -0.04 3.95 3.97 1o8cA1 SER 23 HB3 -0.00 -0.05 0.04 -0.04 3.93 3.87 1o8cA1 ARG 24 H 0.04 0.30 -0.35 -0.55 8.46 7.90 1o8cA1 ARG 24 HA -0.06 0.08 0.48 -0.75 4.34 4.09 1o8cA1 ARG 24 HB2 0.20 0.08 0.07 -0.04 1.90 2.21 1o8cA1 ARG 24 HB3 0.27 0.00 0.02 -0.04 1.80 2.06 1o8cA1 ARG 24 HG2 0.05 -0.05 -0.07 -0.04 1.67 1.55 1o8cA1 ARG 24 HG3 0.11 -0.10 0.05 -0.04 1.67 1.68 1o8cA1 ARG 24 HD2 0.11 0.05 0.02 -0.04 3.22 3.36 1o8cA1 ARG 24 HD3 0.06 -0.01 -0.02 -0.04 3.22 3.21 1o8cA1 LEU 25 H 0.02 0.25 -0.28 -0.55 8.37 7.81 1o8cA1 LEU 25 HA -0.12 0.00 0.39 -0.75 4.35 3.87 1o8cA1 LEU 25 HB2 -0.01 0.09 0.00 -0.04 1.64 1.68 1o8cA1 LEU 25 HB3 0.01 0.03 -0.02 -0.04 1.64 1.62 1o8cA1 LEU 25 HG 0.11 -0.01 -0.02 -0.04 1.64 1.68 1o8cA1 LEU 25 HD13 0.03 -0.04 -0.20 -0.04 0.93 0.68 1o8cA1 LEU 25 HD23 0.34 -0.01 -0.09 -0.04 0.89 1.09 1o8cA1 PRO 26 HA -0.30 0.06 0.49 -0.51 4.44 4.18 1o8cA1 PRO 26 HB2 -0.32 0.11 0.08 -0.04 2.28 2.11 1o8cA1 PRO 26 HB3 -0.54 -0.02 0.17 -0.04 2.02 1.59 1o8cA1 PRO 26 HG2 -0.15 0.20 0.09 -0.04 2.03 2.13 1o8cA1 PRO 26 HG3 -0.49 -0.13 0.17 -0.04 2.03 1.54 1o8cA1 PRO 26 HD2 -0.01 0.03 0.21 -0.04 3.68 3.87 1o8cA1 PRO 26 HD3 -0.52 0.10 0.24 -0.04 3.65 3.43 1o8cA1 GLU 27 H -0.12 0.05 0.13 -0.55 8.60 8.11 1o8cA1 GLU 27 HA -0.06 0.08 0.43 -0.75 4.29 3.99 1o8cA1 GLU 27 HB2 -0.05 -0.02 0.05 -0.04 2.09 2.03 1o8cA1 GLU 27 HB3 -0.05 -0.06 -0.05 -0.04 1.99 1.78 1o8cA1 GLU 27 HG2 -0.07 0.07 0.02 -0.04 2.34 2.33 1o8cA1 GLU 27 HG3 -0.07 0.01 0.05 -0.04 2.34 2.30 1o8cA1 GLY 28 H -0.05 0.14 -0.04 -0.55 8.43 7.94 1o8cA1 GLY 28 HA2 -0.12 -0.08 0.19 -0.51 4.01 3.50 1o8cA1 GLY 28 HA3 -0.04 0.14 -0.01 -0.51 4.01 3.59 1o8cA1 ASP 29 H -0.15 0.07 0.07 -0.55 8.40 7.84 1o8cA1 ASP 29 HA -0.06 0.14 0.20 -0.75 4.63 4.15 1o8cA1 ASP 29 HB2 -0.05 -0.10 0.10 -0.04 2.71 2.62 1o8cA1 ASP 29 HB3 -0.08 0.06 0.08 -0.04 2.70 2.72 1o8cA1 VAL 30 H -0.09 0.44 -0.37 -0.55 8.24 7.67 1o8cA1 VAL 30 HA -0.04 0.22 1.01 -0.75 4.13 4.56 1o8cA1 VAL 30 HB -0.15 0.01 -0.07 -0.04 2.12 1.87 1o8cA1 VAL 30 HG13 -0.14 0.02 -0.21 -0.04 0.97 0.60 1o8cA1 VAL 30 HG23 -0.10 -0.06 -0.15 -0.04 0.95 0.60 1o8cA1 THR 31 H -0.03 0.34 0.17 -0.55 8.28 8.22 1o8cA1 THR 31 HA -0.04 0.33 1.04 -0.75 4.39 4.97 1o8cA1 THR 31 HB -0.03 -0.23 0.16 -0.04 4.32 4.18 1o8cA1 THR 31 HG23 -0.04 0.02 -0.15 -0.04 1.22 1.01 1o8cA1 VAL 32 H -0.10 0.80 0.30 -0.55 8.24 8.69 1o8cA1 VAL 32 HA -0.07 0.08 0.90 -0.75 4.13 4.29 1o8cA1 VAL 32 HB -0.22 -0.00 -0.07 -0.04 2.12 1.79 1o8cA1 VAL 32 HG13 0.03 -0.01 -0.59 -0.04 0.97 0.36 1o8cA1 VAL 32 HG23 0.06 0.01 -0.41 -0.04 0.95 0.57 1o8cA1 ASP 33 H -0.10 0.45 0.24 -0.55 8.40 8.45 1o8cA1 ASP 33 HA -0.11 0.23 0.94 -0.75 4.63 4.94 1o8cA1 ASP 33 HB2 -0.12 -0.02 0.27 -0.04 2.71 2.79 1o8cA1 ASP 33 HB3 -0.05 0.04 0.10 -0.04 2.70 2.74 1o8cA1 VAL 34 H -0.17 0.38 -0.00 -0.55 8.24 7.89 1o8cA1 VAL 34 HA -0.13 -0.07 0.32 -0.75 4.13 3.50 1o8cA1 VAL 34 HB -0.12 0.21 0.11 -0.04 2.12 2.29 1o8cA1 VAL 34 HG13 0.05 0.00 -0.05 -0.04 0.97 0.93 1o8cA1 VAL 34 HG23 -0.45 -0.01 -0.16 -0.04 0.95 0.29 1o8cA1 HIS 35 H -0.01 0.42 0.57 -0.55 8.41 8.85 1o8cA1 HIS 35 HA -0.25 0.12 0.98 -0.75 4.63 4.72 1o8cA1 HIS 35 HB2 0.13 -0.00 0.18 -0.04 3.26 3.53 1o8cA1 HIS 35 HB3 -0.33 -0.06 0.14 -0.04 3.20 2.90 1o8cA1 HIS 35 HD2 -0.10 0.13 -0.23 -0.04 6.97 6.73 1o8cA1 HIS 35 HE1 0.02 -0.01 0.03 -0.04 7.75 7.74 1o8cA1 TRP 36 H 0.23 0.44 0.40 -0.55 7.97 8.50 1o8cA1 TRP 36 HA 0.06 0.24 0.97 -0.75 4.62 5.13 1o8cA1 TRP 36 HB2 0.07 -0.02 -0.03 -0.04 3.23 3.21 1o8cA1 TRP 36 HB3 0.06 0.08 0.08 -0.04 3.23 3.41 1o8cA1 TRP 36 HD1 0.11 -0.05 -0.25 -0.04 7.22 6.99 1o8cA1 TRP 36 HE1 0.04 -0.02 -0.05 -0.04 10.20 10.12 1o8cA1 TRP 36 HE3 0.02 0.09 -0.21 -0.04 7.59 7.45 1o8cA1 TRP 36 HZ2 -0.00 -0.00 -0.01 -0.04 7.44 7.38 1o8cA1 TRP 36 HZ3 -0.00 -0.01 -0.09 -0.04 7.13 6.99 1o8cA1 TRP 36 HH2 -0.00 0.02 -0.02 -0.04 7.19 7.15 1o8cA1 SER 37 H 0.27 0.67 0.36 -0.55 8.46 9.22 1o8cA1 SER 37 HA 0.20 0.06 0.42 -0.75 4.49 4.41 1o8cA1 SER 37 HB2 0.14 0.23 -0.07 -0.04 3.95 4.21 1o8cA1 SER 37 HB3 0.10 -0.06 -0.02 -0.04 3.93 3.92 1o8cA1 SER 38 H 0.11 0.24 0.23 -0.55 8.46 8.50 1o8cA1 SER 38 HA 0.09 0.17 0.70 -0.75 4.49 4.70 1o8cA1 SER 38 HB2 0.09 0.21 0.15 -0.04 3.95 4.36 1o8cA1 SER 38 HB3 0.12 0.12 -0.21 -0.04 3.93 3.92 1o8cA1 LEU 39 H 0.05 0.64 0.27 -0.55 8.37 8.79 1o8cA1 LEU 39 HA 0.05 0.06 1.04 -0.75 4.35 4.74 1o8cA1 LEU 39 HB2 0.05 0.03 0.14 -0.04 1.64 1.83 1o8cA1 LEU 39 HB3 0.06 0.01 -0.05 -0.04 1.64 1.62 1o8cA1 LEU 39 HG 0.03 0.01 -0.22 -0.04 1.64 1.42 1o8cA1 LEU 39 HD13 0.09 0.00 -0.11 -0.04 0.93 0.87 1o8cA1 LEU 39 HD23 0.04 0.02 -0.06 -0.04 0.89 0.85 1o8cA1 ASN 40 H 0.06 0.07 0.18 -0.55 8.53 8.29 1o8cA1 ASN 40 HA 0.09 0.27 0.88 -0.75 4.76 5.25 1o8cA1 ASN 40 HB2 0.06 -0.12 0.11 -0.04 2.88 2.90 1o8cA1 ASN 40 HB3 0.08 -0.02 0.19 -0.04 2.79 3.00 1o8cA1 ASN 40 HD21 0.07 -0.00 -0.03 -0.04 7.03 7.03 1o8cA1 ASN 40 HD22 0.06 -0.03 0.02 -0.04 7.74 7.74 1o8cA1 TYR 41 H 0.18 0.18 0.20 -0.55 8.29 8.30 1o8cA1 TYR 41 HA 0.02 0.16 0.41 -0.75 4.56 4.40 1o8cA1 TYR 41 HB2 0.01 0.00 0.19 -0.04 3.06 3.23 1o8cA1 TYR 41 HB3 0.01 -0.01 0.14 -0.04 2.98 3.07 1o8cA1 TYR 41 HD2 0.01 -0.02 -0.09 -0.04 7.15 7.02 1o8cA1 TYR 41 HE2 0.02 0.11 -0.03 -0.04 6.85 6.91 1o8cA1 LYS 42 H 0.13 0.04 -0.12 -0.55 8.42 7.92 1o8cA1 LYS 42 HA 0.06 0.17 0.37 -0.75 4.32 4.17 1o8cA1 LYS 42 HB2 0.07 -0.07 0.12 -0.04 1.87 1.95 1o8cA1 LYS 42 HB3 0.03 0.02 -0.04 -0.04 1.79 1.76 1o8cA1 LYS 42 HG2 0.04 0.07 0.05 -0.04 1.46 1.57 1o8cA1 LYS 42 HG3 0.05 0.02 0.02 -0.04 1.46 1.52 1o8cA1 LYS 42 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.58 1o8cA1 LYS 42 HD3 -0.00 0.11 -0.02 -0.04 1.68 1.73 1o8cA1 LYS 42 HE2 -0.01 0.05 0.01 -0.04 2.99 3.00 1o8cA1 LYS 42 HE3 0.00 -0.08 0.01 -0.04 2.99 2.89 1o8cA1 ASP 43 H 0.03 -0.04 -0.19 -0.55 8.40 7.66 1o8cA1 ASP 43 HA 0.01 0.11 0.58 -0.75 4.63 4.58 1o8cA1 ASP 43 HB2 0.03 0.12 0.23 -0.04 2.71 3.05 1o8cA1 ASP 43 HB3 0.02 0.10 0.12 -0.04 2.70 2.91 1o8cA1 ALA 44 H -0.04 0.40 -0.15 -0.55 8.40 8.07 1o8cA1 ALA 44 HA -0.04 0.01 0.52 -0.75 4.34 4.09 1o8cA1 ALA 44 HB3 -0.13 0.08 0.15 -0.04 1.41 1.46 1o8cA1 LEU 45 H -0.16 0.40 -0.11 -0.55 8.37 7.96 1o8cA1 LEU 45 HA -0.11 0.00 0.46 -0.75 4.35 3.94 1o8cA1 LEU 45 HB2 -0.05 0.07 0.15 -0.04 1.64 1.77 1o8cA1 LEU 45 HB3 -0.03 0.20 -0.05 -0.04 1.64 1.72 1o8cA1 LEU 45 HG -0.37 0.08 0.01 -0.04 1.64 1.32 1o8cA1 LEU 45 HD13 0.13 -0.02 -0.08 -0.04 0.93 0.92 1o8cA1 LEU 45 HD23 -0.09 -0.01 -0.09 -0.04 0.89 0.66 1o8cA1 ALA 46 H -0.02 0.37 -0.17 -0.55 8.40 8.03 1o8cA1 ALA 46 HA 0.02 0.01 0.46 -0.75 4.34 4.08 1o8cA1 ALA 46 HB3 0.00 0.02 0.13 -0.04 1.41 1.52 1o8cA1 ILE 47 H -0.01 0.49 -0.06 -0.55 8.25 8.12 1o8cA1 ILE 47 HA 0.02 0.07 0.33 -0.75 4.18 3.85 1o8cA1 ILE 47 HB -0.00 0.02 0.12 -0.04 1.89 1.98 1o8cA1 ILE 47 HG12 0.00 -0.00 -0.03 -0.04 1.49 1.42 1o8cA1 ILE 47 HG13 0.00 0.02 0.08 -0.04 1.21 1.27 1o8cA1 ILE 47 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.76 1o8cA1 ILE 47 HD13 0.01 -0.04 -0.14 -0.04 0.88 0.68 1o8cA1 THR 48 H -0.02 0.42 -0.21 -0.55 8.28 7.92 1o8cA1 THR 48 HA -0.01 0.16 0.74 -0.75 4.39 4.52 1o8cA1 THR 48 HB -0.02 -0.02 0.14 -0.04 4.32 4.38 1o8cA1 THR 48 HG23 -0.03 0.01 -0.07 -0.04 1.22 1.09 1o8cA1 GLY 49 H 0.02 0.28 -0.48 -0.55 8.43 7.70 1o8cA1 GLY 49 HA2 0.06 0.02 0.33 -0.51 4.01 3.92 1o8cA1 GLY 49 HA3 0.02 -0.01 0.52 -0.51 4.01 4.03 1o8cA1 LYS 50 H -0.01 0.11 -0.20 -0.55 8.42 7.76 1o8cA1 LYS 50 HA 0.01 0.09 0.68 -0.75 4.32 4.34 1o8cA1 LYS 50 HB2 -0.02 0.06 0.05 -0.04 1.87 1.92 1o8cA1 LYS 50 HB3 -0.04 -0.06 0.09 -0.04 1.79 1.74 1o8cA1 LYS 50 HG2 0.02 -0.03 -0.01 -0.04 1.46 1.40 1o8cA1 LYS 50 HG3 0.01 0.01 0.09 -0.04 1.46 1.53 1o8cA1 LYS 50 HD2 -0.01 0.03 0.01 -0.04 1.69 1.69 1o8cA1 LYS 50 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 1o8cA1 LYS 50 HE2 0.05 -0.03 0.02 -0.04 2.99 2.98 1o8cA1 LYS 50 HE3 0.03 0.02 0.02 -0.04 2.99 3.02 1o8cA1 GLY 51 H 0.01 0.16 0.14 -0.55 8.43 8.20 1o8cA1 GLY 51 HA2 0.00 0.02 0.30 -0.51 4.01 3.82 1o8cA1 GLY 51 HA3 0.01 0.03 0.14 -0.51 4.01 3.68 1o8cA1 LYS 52 H 0.02 0.24 -0.45 -0.55 8.42 7.68 1o8cA1 LYS 52 HA 0.05 0.08 0.23 -0.75 4.32 3.93 1o8cA1 LYS 52 HB2 -0.01 0.14 -0.04 -0.04 1.87 1.91 1o8cA1 LYS 52 HB3 0.01 0.00 0.08 -0.04 1.79 1.85 1o8cA1 LYS 52 HG2 0.03 0.05 -0.03 -0.04 1.46 1.47 1o8cA1 LYS 52 HG3 0.02 -0.07 -0.15 -0.04 1.46 1.22 1o8cA1 LYS 52 HD2 -0.02 0.01 -0.14 -0.04 1.69 1.50 1o8cA1 LYS 52 HD3 -0.00 0.00 -0.05 -0.04 1.68 1.59 1o8cA1 LYS 52 HE2 0.01 0.02 -0.04 -0.04 2.99 2.95 1o8cA1 LYS 52 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.87 1o8cA1 ILE 53 H 0.02 0.18 -0.19 -0.55 8.25 7.70 1o8cA1 ILE 53 HA -0.01 0.09 0.49 -0.75 4.18 4.00 1o8cA1 ILE 53 HB 0.00 0.00 -0.02 -0.04 1.89 1.84 1o8cA1 ILE 53 HG12 0.00 0.10 -0.17 -0.04 1.49 1.37 1o8cA1 ILE 53 HG13 0.00 -0.06 -0.04 -0.04 1.21 1.08 1o8cA1 ILE 53 HG23 -0.01 -0.00 -0.08 -0.04 0.93 0.80 1o8cA1 ILE 53 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.79 1o8cA1 ILE 54 H 0.01 0.11 -0.16 -0.55 8.25 7.66 1o8cA1 ILE 54 HA -0.11 0.20 0.80 -0.75 4.18 4.32 1o8cA1 ILE 54 HB -0.08 -0.02 0.03 -0.04 1.89 1.78 1o8cA1 ILE 54 HG12 -0.10 0.24 -0.03 -0.04 1.49 1.56 1o8cA1 ILE 54 HG13 -0.05 -0.13 -0.39 -0.04 1.21 0.60 1o8cA1 ILE 54 HG23 -0.77 0.01 -0.26 -0.04 0.93 -0.13 1o8cA1 ILE 54 HD13 -0.03 0.00 -0.07 -0.04 0.88 0.74 1o8cA1 ARG 55 H -0.12 0.17 0.11 -0.55 8.46 8.07 1o8cA1 ARG 55 HA 0.02 0.21 0.84 -0.75 4.34 4.66 1o8cA1 ARG 55 HB2 -0.02 0.01 -0.02 -0.04 1.90 1.83 1o8cA1 ARG 55 HB3 0.02 -0.01 0.07 -0.04 1.80 1.84 1o8cA1 ARG 55 HG2 0.00 0.01 -0.10 -0.04 1.67 1.54 1o8cA1 ARG 55 HG3 -0.01 -0.01 -0.41 -0.04 1.67 1.19 1o8cA1 ARG 55 HD2 -0.02 -0.00 -0.03 -0.04 3.22 3.13 1o8cA1 ARG 55 HD3 -0.00 -0.03 -0.04 -0.04 3.22 3.11 1o8cA1 ASN 56 H -0.28 0.11 -0.02 -0.55 8.53 7.80 1o8cA1 ASN 56 HA -0.00 0.17 0.98 -0.75 4.76 5.15 1o8cA1 ASN 56 HB2 -0.04 -0.05 0.08 -0.04 2.88 2.83 1o8cA1 ASN 56 HB3 0.00 0.09 -0.07 -0.04 2.79 2.77 1o8cA1 ASN 56 HD21 0.03 -0.04 -0.01 -0.04 7.03 6.96 1o8cA1 ASN 56 HD22 0.04 0.05 0.08 -0.04 7.74 7.87 1o8cA1 PHE 57 H 0.22 0.18 0.10 -0.55 8.34 8.29 1o8cA1 PHE 57 HA 0.09 0.12 0.58 -0.75 4.62 4.65 1o8cA1 PHE 57 HB2 0.04 -0.00 0.01 -0.04 3.15 3.16 1o8cA1 PHE 57 HB3 0.03 0.00 0.07 -0.04 3.06 3.13 1o8cA1 PHE 57 HD2 0.01 0.09 -0.27 -0.04 7.28 7.07 1o8cA1 PHE 57 HE2 0.00 0.05 -0.21 -0.04 7.38 7.18 1o8cA1 PHE 57 HZ 0.00 0.03 -0.14 -0.04 7.32 7.17 1o8cA1 PRO 58 HA 0.33 0.18 0.51 -0.51 4.44 4.95 1o8cA1 PRO 58 HB2 0.10 -0.00 -0.06 -0.04 2.28 2.28 1o8cA1 PRO 58 HB3 0.12 0.02 0.11 -0.04 2.02 2.23 1o8cA1 PRO 58 HG2 0.31 0.03 0.05 -0.04 2.03 2.39 1o8cA1 PRO 58 HG3 0.15 -0.00 0.07 -0.04 2.03 2.21 1o8cA1 PRO 58 HD2 0.19 0.11 0.41 -0.04 3.68 4.35 1o8cA1 PRO 58 HD3 0.16 0.05 0.12 -0.04 3.65 3.94 1o8cA1 MET 59 H 0.04 0.43 0.29 -0.55 8.47 8.67 1o8cA1 MET 59 HA -0.08 0.12 0.86 -0.75 4.52 4.67 1o8cA1 MET 59 HB2 -0.13 0.32 -0.17 -0.04 2.15 2.12 1o8cA1 MET 59 HB3 -0.11 -0.07 -0.02 -0.04 2.03 1.79 1o8cA1 MET 59 HG2 -0.11 0.00 -0.25 -0.04 2.63 2.23 1o8cA1 MET 59 HG3 -0.09 -0.09 -0.73 -0.04 2.56 1.61 1o8cA1 MET 59 HE3 0.09 0.03 -0.16 -0.04 2.10 2.02 1o8cA1 ILE 60 H -1.18 0.13 0.14 -0.55 8.25 6.79 1o8cA1 ILE 60 HA -0.35 0.40 1.00 -0.75 4.18 4.49 1o8cA1 ILE 60 HB -0.38 -0.23 0.23 -0.04 1.89 1.47 1o8cA1 ILE 60 HG12 -0.63 0.16 -0.03 -0.04 1.49 0.94 1o8cA1 ILE 60 HG13 -1.93 -0.09 -0.03 -0.04 1.21 -0.89 1o8cA1 ILE 60 HG23 -0.13 0.09 -0.15 -0.04 0.93 0.71 1o8cA1 ILE 60 HD13 -0.29 0.00 -0.06 -0.04 0.88 0.49 1o8cA1 PRO 61 HA -0.01 0.21 0.55 -0.51 4.44 4.69 1o8cA1 PRO 61 HB2 0.00 -0.12 0.13 -0.04 2.28 2.25 1o8cA1 PRO 61 HB3 -0.01 0.09 0.03 -0.04 2.02 2.09 1o8cA1 PRO 61 HG2 -0.03 -0.03 -0.03 -0.04 2.03 1.90 1o8cA1 PRO 61 HG3 -0.02 0.05 -0.04 -0.04 2.03 1.97 1o8cA1 PRO 61 HD2 -0.11 0.35 0.23 -0.04 3.68 4.11 1o8cA1 PRO 61 HD3 -0.11 0.25 0.17 -0.04 3.65 3.92 1o8cA1 GLY 62 H 0.03 0.15 0.18 -0.55 8.43 8.23 1o8cA1 GLY 62 HA2 0.06 -0.01 0.51 -0.51 4.01 4.06 1o8cA1 GLY 62 HA3 0.07 0.11 0.97 -0.51 4.01 4.65 1o8cA1 ILE 63 H 0.05 0.03 0.23 -0.55 8.25 8.02 1o8cA1 ILE 63 HA 0.05 0.45 0.44 -0.75 4.18 4.37 1o8cA1 ILE 63 HB -0.01 -0.05 0.19 -0.04 1.89 1.98 1o8cA1 ILE 63 HG12 0.04 -0.08 0.15 -0.04 1.49 1.55 1o8cA1 ILE 63 HG13 0.03 0.02 -0.11 -0.04 1.21 1.11 1o8cA1 ILE 63 HG23 0.01 0.04 0.01 -0.04 0.93 0.95 1o8cA1 ILE 63 HD13 0.03 -0.02 0.03 -0.04 0.88 0.87 1o8cA1 ASP 64 H 0.10 0.02 -0.18 -0.55 8.40 7.78 1o8cA1 ASP 64 HA -0.01 0.41 1.03 -0.75 4.63 5.31 1o8cA1 ASP 64 HB2 0.10 -0.11 0.11 -0.04 2.71 2.77 1o8cA1 ASP 64 HB3 0.09 0.14 0.03 -0.04 2.70 2.92 1o8cA1 PHE 65 H -0.22 0.59 0.33 -0.55 8.34 8.49 1o8cA1 PHE 65 HA 0.08 0.14 0.25 -0.75 4.62 4.34 1o8cA1 PHE 65 HB2 0.04 0.04 0.21 -0.04 3.15 3.40 1o8cA1 PHE 65 HB3 0.05 0.07 0.30 -0.04 3.06 3.45 1o8cA1 PHE 65 HD2 0.03 -0.03 -0.44 -0.04 7.28 6.80 1o8cA1 PHE 65 HE2 0.03 0.00 -0.31 -0.04 7.38 7.07 1o8cA1 PHE 65 HZ 0.03 -0.00 -0.30 -0.04 7.32 7.01 1o8cA1 ALA 66 H 0.31 0.64 0.37 -0.55 8.40 9.18 1o8cA1 ALA 66 HA 0.10 0.20 0.69 -0.75 4.34 4.57 1o8cA1 ALA 66 HB3 0.08 -0.00 0.11 -0.04 1.41 1.56 1o8cA1 GLY 67 H 0.08 0.60 0.28 -0.55 8.43 8.85 1o8cA1 GLY 67 HA2 -0.04 -0.02 0.52 -0.51 4.01 3.96 1o8cA1 GLY 67 HA3 -0.17 0.20 0.49 -0.51 4.01 4.02 1o8cA1 THR 68 H -0.35 0.54 0.26 -0.55 8.28 8.18 1o8cA1 THR 68 HA -0.02 0.29 0.86 -0.75 4.39 4.76 1o8cA1 THR 68 HB -0.03 -0.02 0.08 -0.04 4.32 4.31 1o8cA1 THR 68 HG23 0.03 0.05 -0.16 -0.04 1.22 1.10 1o8cA1 VAL 69 H -0.04 0.60 0.21 -0.55 8.24 8.47 1o8cA1 VAL 69 HA -0.04 0.07 0.46 -0.75 4.13 3.86 1o8cA1 VAL 69 HB -0.05 0.02 0.18 -0.04 2.12 2.23 1o8cA1 VAL 69 HG13 -0.00 -0.01 -0.50 -0.04 0.97 0.42 1o8cA1 VAL 69 HG23 -0.05 0.03 -0.08 -0.04 0.95 0.81 1o8cA1 ARG 70 H -0.04 0.61 0.48 -0.55 8.46 8.96 1o8cA1 ARG 70 HA -0.01 0.08 0.74 -0.75 4.34 4.40 1o8cA1 ARG 70 HB2 -0.03 -0.06 0.05 -0.04 1.90 1.82 1o8cA1 ARG 70 HB3 -0.02 -0.03 0.09 -0.04 1.80 1.79 1o8cA1 ARG 70 HG2 -0.01 -0.01 -0.12 -0.04 1.67 1.49 1o8cA1 ARG 70 HG3 -0.00 -0.00 0.05 -0.04 1.67 1.68 1o8cA1 ARG 70 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.15 1o8cA1 ARG 70 HD3 -0.02 -0.00 -0.08 -0.04 3.22 3.08 1o8cA1 THR 71 H -0.02 0.29 0.27 -0.55 8.28 8.28 1o8cA1 THR 71 HA 0.01 0.16 0.60 -0.75 4.39 4.40 1o8cA1 THR 71 HB -0.00 -0.01 0.00 -0.04 4.32 4.27 1o8cA1 THR 71 HG23 0.00 0.03 -0.04 -0.04 1.22 1.17 1o8cA1 SER 72 H 0.02 0.27 0.13 -0.55 8.46 8.33 1o8cA1 SER 72 HA 0.01 0.25 0.98 -0.75 4.49 4.97 1o8cA1 SER 72 HB2 0.06 -0.07 -0.52 -0.04 3.95 3.38 1o8cA1 SER 72 HB3 0.08 0.14 0.02 -0.04 3.93 4.13 1o8cA1 GLU 73 H -0.01 0.69 0.34 -0.55 8.60 9.08 1o8cA1 GLU 73 HA 0.00 0.19 0.80 -0.75 4.29 4.53 1o8cA1 GLU 73 HB2 -0.03 -0.05 0.15 -0.04 2.09 2.12 1o8cA1 GLU 73 HB3 -0.02 0.00 0.22 -0.04 1.99 2.15 1o8cA1 GLU 73 HG2 -0.01 0.02 -0.14 -0.04 2.34 2.18 1o8cA1 GLU 73 HG3 -0.02 0.01 -0.00 -0.04 2.34 2.29 1o8cA1 ASP 74 H 0.04 0.12 -0.05 -0.55 8.40 7.96 1o8cA1 ASP 74 HA 0.01 0.21 0.83 -0.75 4.63 4.92 1o8cA1 ASP 74 HB2 0.03 -0.07 0.04 -0.04 2.71 2.67 1o8cA1 ASP 74 HB3 0.20 0.02 0.14 -0.04 2.70 3.02 1o8cA1 PRO 75 HA 0.02 0.19 0.29 -0.51 4.44 4.43 1o8cA1 PRO 75 HB2 -0.02 0.04 0.04 -0.04 2.28 2.30 1o8cA1 PRO 75 HB3 -0.01 0.04 0.05 -0.04 2.02 2.06 1o8cA1 PRO 75 HG2 -0.03 0.03 -0.02 -0.04 2.03 1.97 1o8cA1 PRO 75 HG3 -0.02 0.05 0.04 -0.04 2.03 2.07 1o8cA1 PRO 75 HD2 -0.01 0.03 0.18 -0.04 3.68 3.84 1o8cA1 PRO 75 HD3 -0.01 0.26 0.14 -0.04 3.65 4.00 1o8cA1 ARG 76 H -0.06 -0.01 -0.45 -0.55 8.46 7.39 1o8cA1 ARG 76 HA -0.19 0.15 0.67 -0.75 4.34 4.21 1o8cA1 ARG 76 HB2 -0.40 -0.06 -0.05 -0.04 1.90 1.35 1o8cA1 ARG 76 HB3 -0.73 0.02 -0.01 -0.04 1.80 1.04 1o8cA1 ARG 76 HG2 -0.17 0.04 0.00 -0.04 1.67 1.50 1o8cA1 ARG 76 HG3 -0.11 -0.06 -0.06 -0.04 1.67 1.40 1o8cA1 ARG 76 HD2 -0.13 0.04 -0.03 -0.04 3.22 3.05 1o8cA1 ARG 76 HD3 -0.07 -0.00 -0.03 -0.04 3.22 3.08 1o8cA1 PHE 77 H 0.07 0.42 -0.13 -0.55 8.34 8.15 1o8cA1 PHE 77 HA -0.02 0.17 0.84 -0.75 4.62 4.85 1o8cA1 PHE 77 HB2 -0.03 -0.04 -0.03 -0.04 3.15 3.01 1o8cA1 PHE 77 HB3 -0.07 0.01 -0.05 -0.04 3.06 2.90 1o8cA1 PHE 77 HD2 -0.06 -0.04 -0.10 -0.04 7.28 7.04 1o8cA1 PHE 77 HE2 -0.05 -0.03 -0.17 -0.04 7.38 7.09 1o8cA1 PHE 77 HZ -0.02 0.17 -0.19 -0.04 7.32 7.24 1o8cA1 HIS 78 H -0.24 0.19 0.10 -0.55 8.41 7.92 1o8cA1 HIS 78 HA 0.05 0.16 0.79 -0.75 4.63 4.87 1o8cA1 HIS 78 HB2 0.02 0.07 0.00 -0.04 3.26 3.32 1o8cA1 HIS 78 HB3 0.01 0.07 -0.14 -0.04 3.20 3.10 1o8cA1 HIS 78 HD2 -0.02 0.08 -0.23 -0.04 6.97 6.76 1o8cA1 HIS 78 HE1 0.02 -0.00 -0.06 -0.04 7.75 7.66 1o8cA1 ALA 79 H 0.10 0.12 0.07 -0.55 8.40 8.14 1o8cA1 ALA 79 HA 0.02 0.19 0.30 -0.75 4.34 4.09 1o8cA1 ALA 79 HB3 0.04 0.01 0.13 -0.04 1.41 1.55 1o8cA1 GLY 80 H 0.01 0.57 0.31 -0.55 8.43 8.77 1o8cA1 GLY 80 HA2 0.03 -0.03 0.36 -0.51 4.01 3.87 1o8cA1 GLY 80 HA3 0.06 0.15 0.74 -0.51 4.01 4.44 1o8cA1 GLN 81 H -0.12 0.46 -0.04 -0.55 8.47 8.23 1o8cA1 GLN 81 HA -0.07 0.06 0.50 -0.75 4.36 4.10 1o8cA1 GLN 81 HB2 -0.94 0.02 0.08 -0.04 2.15 1.27 1o8cA1 GLN 81 HB3 -0.23 -0.05 0.14 -0.04 2.02 1.84 1o8cA1 GLN 81 HG2 -0.04 0.17 -0.19 -0.04 2.40 2.31 1o8cA1 GLN 81 HG3 -0.10 -0.00 0.08 -0.04 2.39 2.32 1o8cA1 GLN 81 HE21 -0.01 0.07 0.05 -0.04 6.97 7.04 1o8cA1 GLN 81 HE22 0.05 -0.01 0.06 -0.04 7.69 7.75 1o8cA1 GLU 82 H -0.01 0.15 0.27 -0.55 8.60 8.46 1o8cA1 GLU 82 HA 0.01 0.23 0.83 -0.75 4.29 4.60 1o8cA1 GLU 82 HB2 0.00 0.00 0.22 -0.04 2.09 2.28 1o8cA1 GLU 82 HB3 0.01 -0.03 0.08 -0.04 1.99 2.01 1o8cA1 GLU 82 HG2 0.03 0.07 0.13 -0.04 2.34 2.53 1o8cA1 GLU 82 HG3 0.03 -0.02 0.10 -0.04 2.34 2.41 1o8cA1 VAL 83 H -0.01 0.62 0.42 -0.55 8.24 8.71 1o8cA1 VAL 83 HA -0.05 0.16 0.86 -0.75 4.13 4.35 1o8cA1 VAL 83 HB -0.12 0.07 -0.02 -0.04 2.12 2.00 1o8cA1 VAL 83 HG13 -0.01 -0.01 -0.30 -0.04 0.97 0.61 1o8cA1 VAL 83 HG23 -0.03 -0.01 -0.24 -0.04 0.95 0.63 1o8cA1 LEU 84 H -0.18 0.68 0.28 -0.55 8.37 8.61 1o8cA1 LEU 84 HA -0.17 0.14 0.80 -0.75 4.35 4.36 1o8cA1 LEU 84 HB2 -0.31 0.02 0.12 -0.04 1.64 1.43 1o8cA1 LEU 84 HB3 -0.29 -0.06 -0.04 -0.04 1.64 1.21 1o8cA1 LEU 84 HG -0.48 0.13 -0.03 -0.04 1.64 1.22 1o8cA1 LEU 84 HD13 -0.67 -0.01 -0.32 -0.04 0.93 -0.11 1o8cA1 LEU 84 HD23 -1.12 -0.01 -0.12 -0.04 0.89 -0.41 1o8cA1 LEU 85 H -0.38 0.63 0.33 -0.55 8.37 8.40 1o8cA1 LEU 85 HA -0.18 0.20 0.68 -0.75 4.35 4.29 1o8cA1 LEU 85 HB2 -0.68 -0.01 -0.28 -0.04 1.64 0.64 1o8cA1 LEU 85 HB3 -1.45 -0.12 -0.05 -0.04 1.64 -0.03 1o8cA1 LEU 85 HG 0.02 0.24 -0.04 -0.04 1.64 1.82 1o8cA1 LEU 85 HD13 0.18 -0.03 -0.27 -0.04 0.93 0.76 1o8cA1 LEU 85 HD23 -0.09 -0.01 -0.35 -0.04 0.89 0.41 1o8cA1 THR 86 H -0.06 0.36 0.15 -0.55 8.28 8.19 1o8cA1 THR 86 HA -0.08 0.25 0.57 -0.75 4.39 4.38 1o8cA1 THR 86 HB -0.08 -0.13 0.06 -0.04 4.32 4.13 1o8cA1 THR 86 HG23 0.12 -0.02 -0.22 -0.04 1.22 1.06 1o8cA1 GLY 87 H -0.08 0.39 0.24 -0.55 8.43 8.43 1o8cA1 GLY 87 HA2 -0.15 -0.09 0.39 -0.51 4.01 3.65 1o8cA1 GLY 87 HA3 -0.32 0.15 0.47 -0.51 4.01 3.80 1o8cA1 TRP 88 H -0.52 0.42 0.41 -0.55 7.97 7.73 1o8cA1 TRP 88 HA -0.36 0.09 0.36 -0.75 4.62 3.95 1o8cA1 TRP 88 HB2 -0.79 0.15 0.00 -0.04 3.23 2.56 1o8cA1 TRP 88 HB3 -1.81 -0.08 0.23 -0.04 3.23 1.52 1o8cA1 TRP 88 HD1 -0.08 0.10 -0.03 -0.04 7.22 7.17 1o8cA1 TRP 88 HE1 0.05 0.03 0.01 -0.04 10.20 10.26 1o8cA1 TRP 88 HE3 -0.17 -0.09 0.05 -0.04 7.59 7.34 1o8cA1 TRP 88 HZ2 0.10 0.01 -0.03 -0.04 7.44 7.48 1o8cA1 TRP 88 HZ3 0.04 -0.06 -0.01 -0.04 7.13 7.06 1o8cA1 TRP 88 HH2 0.08 -0.05 -0.13 -0.04 7.19 7.05 1o8cA1 GLY 89 H -0.17 0.00 -0.28 -0.55 8.43 7.44 1o8cA1 GLY 89 HA2 -0.09 -0.04 0.26 -0.51 4.01 3.64 1o8cA1 GLY 89 HA3 -0.16 0.18 0.61 -0.51 4.01 4.13 1o8cA1 VAL 90 H -0.23 0.38 -0.42 -0.55 8.24 7.41 1o8cA1 VAL 90 HA 0.10 0.20 0.47 -0.75 4.13 4.13 1o8cA1 VAL 90 HB 0.02 0.10 0.05 -0.04 2.12 2.24 1o8cA1 VAL 90 HG13 0.30 0.07 -0.18 -0.04 0.97 1.12 1o8cA1 VAL 90 HG23 -0.08 0.01 -0.08 -0.04 0.95 0.76 1o8cA1 GLY 91 H 0.17 0.62 0.07 -0.55 8.43 8.74 1o8cA1 GLY 91 HA2 0.07 0.11 0.17 -0.51 4.01 3.86 1o8cA1 GLY 91 HA3 0.06 -0.15 0.08 -0.51 4.01 3.49 1o8cA1 GLU 92 H 0.05 0.34 -0.34 -0.55 8.60 8.11 1o8cA1 GLU 92 HA -0.01 0.16 0.82 -0.75 4.29 4.51 1o8cA1 GLU 92 HB2 -0.01 -0.03 0.08 -0.04 2.09 2.09 1o8cA1 GLU 92 HB3 -0.02 0.12 -0.00 -0.04 1.99 2.04 1o8cA1 GLU 92 HG2 -0.01 0.03 -0.21 -0.04 2.34 2.11 1o8cA1 GLU 92 HG3 -0.01 0.02 -0.47 -0.04 2.34 1.84 1o8cA1 ASN 93 H 0.04 0.46 0.22 -0.55 8.53 8.70 1o8cA1 ASN 93 HA 0.03 0.18 0.86 -0.75 4.76 5.08 1o8cA1 ASN 93 HB2 0.05 0.01 0.20 -0.04 2.88 3.10 1o8cA1 ASN 93 HB3 0.01 -0.00 0.03 -0.04 2.79 2.79 1o8cA1 ASN 93 HD21 -0.01 -0.04 0.03 -0.04 7.03 6.97 1o8cA1 ASN 93 HD22 0.00 0.01 0.00 -0.04 7.74 7.72 1o8cA1 HIS 94 H 0.18 0.09 -0.08 -0.55 8.41 8.05 1o8cA1 HIS 94 HA 0.15 0.11 0.63 -0.75 4.63 4.77 1o8cA1 HIS 94 HB2 0.14 0.09 -0.21 -0.04 3.26 3.24 1o8cA1 HIS 94 HB3 0.09 -0.09 -0.17 -0.04 3.20 2.99 1o8cA1 HIS 94 HD2 0.29 0.28 -0.31 -0.04 6.97 7.19 1o8cA1 HIS 94 HE1 0.13 0.07 0.05 -0.04 7.75 7.96 1o8cA1 TRP 95 H 0.08 0.16 0.15 -0.55 7.97 7.82 1o8cA1 TRP 95 HA 0.02 0.03 0.36 -0.75 4.62 4.27 1o8cA1 TRP 95 HB2 -0.08 0.02 0.22 -0.04 3.23 3.35 1o8cA1 TRP 95 HB3 -0.00 0.09 0.06 -0.04 3.23 3.34 1o8cA1 TRP 95 HD1 -0.05 -0.05 0.06 -0.04 7.22 7.14 1o8cA1 TRP 95 HE1 -0.03 0.45 0.12 -0.04 10.20 10.71 1o8cA1 TRP 95 HE3 -0.03 -0.00 -0.04 -0.04 7.59 7.47 1o8cA1 TRP 95 HZ2 -0.00 0.03 -0.11 -0.04 7.44 7.32 1o8cA1 TRP 95 HZ3 -0.02 -0.08 -0.28 -0.04 7.13 6.72 1o8cA1 TRP 95 HH2 -0.01 -0.06 -0.09 -0.04 7.19 6.99 1o8cA1 GLY 96 H 0.09 0.25 0.16 -0.55 8.43 8.39 1o8cA1 GLY 96 HA2 0.27 0.07 0.32 -0.51 4.01 4.16 1o8cA1 GLY 96 HA3 0.14 -0.00 0.16 -0.51 4.01 3.79 1o8cA1 GLY 97 H 0.17 0.32 0.21 -0.55 8.43 8.57 1o8cA1 GLY 97 HA2 0.00 0.11 0.21 -0.51 4.01 3.82 1o8cA1 GLY 97 HA3 0.32 0.16 0.24 -0.51 4.01 4.22 1o8cA1 LEU 98 H 0.03 0.44 0.03 -0.55 8.37 8.33 1o8cA1 LEU 98 HA 0.02 0.07 0.68 -0.75 4.35 4.37 1o8cA1 LEU 98 HB2 -0.01 0.17 0.09 -0.04 1.64 1.84 1o8cA1 LEU 98 HB3 -0.01 -0.06 0.15 -0.04 1.64 1.68 1o8cA1 LEU 98 HG 0.05 -0.06 -0.04 -0.04 1.64 1.55 1o8cA1 LEU 98 HD13 0.02 -0.02 -0.16 -0.04 0.93 0.73 1o8cA1 LEU 98 HD23 0.03 0.01 -0.09 -0.04 0.89 0.81 1o8cA1 ALA 99 H -0.03 0.62 -0.15 -0.55 8.40 8.29 1o8cA1 ALA 99 HA -0.06 0.09 0.70 -0.75 4.34 4.32 1o8cA1 ALA 99 HB3 -0.07 0.06 -0.06 -0.04 1.41 1.30 1o8cA1 GLU 100 H -0.05 0.57 0.25 -0.55 8.60 8.82 1o8cA1 GLU 100 HA -0.06 0.15 0.41 -0.75 4.29 4.04 1o8cA1 GLU 100 HB2 -0.03 -0.03 0.12 -0.04 2.09 2.10 1o8cA1 GLU 100 HB3 -0.03 -0.02 0.13 -0.04 1.99 2.03 1o8cA1 GLU 100 HG2 -0.05 0.05 -0.07 -0.04 2.34 2.23 1o8cA1 GLU 100 HG3 -0.04 0.13 0.17 -0.04 2.34 2.55 1o8cA1 GLN 101 H -0.06 0.19 -0.26 -0.55 8.47 7.80 1o8cA1 GLN 101 HA -0.13 0.22 0.86 -0.75 4.36 4.56 1o8cA1 GLN 101 HB2 -0.02 -0.06 -0.06 -0.04 2.15 1.97 1o8cA1 GLN 101 HB3 -0.03 0.03 -0.14 -0.04 2.02 1.83 1o8cA1 GLN 101 HG2 -0.05 0.01 -0.04 -0.04 2.40 2.28 1o8cA1 GLN 101 HG3 -0.04 0.05 -0.16 -0.04 2.39 2.20 1o8cA1 GLN 101 HE21 -0.01 -0.04 -0.04 -0.04 6.97 6.84 1o8cA1 GLN 101 HE22 -0.01 0.02 -0.06 -0.04 7.69 7.59 1o8cA1 ALA 102 H -0.23 0.47 0.27 -0.55 8.40 8.36 1o8cA1 ALA 102 HA -0.02 0.19 0.54 -0.75 4.34 4.29 1o8cA1 ALA 102 HB3 -0.48 0.04 -0.10 -0.04 1.41 0.82 1o8cA1 ARG 103 H 0.11 0.31 0.07 -0.55 8.46 8.41 1o8cA1 ARG 103 HA 0.02 0.25 0.91 -0.75 4.34 4.76 1o8cA1 ARG 103 HB2 0.04 0.16 0.00 -0.04 1.90 2.05 1o8cA1 ARG 103 HB3 0.01 0.03 -0.13 -0.04 1.80 1.66 1o8cA1 ARG 103 HG2 -0.02 -0.06 -0.08 -0.04 1.67 1.47 1o8cA1 ARG 103 HG3 0.00 -0.09 -0.36 -0.04 1.67 1.18 1o8cA1 ARG 103 HD2 -0.02 -0.10 -0.13 -0.04 3.22 2.94 1o8cA1 ARG 103 HD3 -0.02 0.12 -0.17 -0.04 3.22 3.11 1o8cA1 VAL 104 H 0.01 0.56 0.14 -0.55 8.24 8.41 1o8cA1 VAL 104 HA 0.05 0.22 0.80 -0.75 4.13 4.45 1o8cA1 VAL 104 HB 0.31 -0.02 -0.01 -0.04 2.12 2.36 1o8cA1 VAL 104 HG13 0.43 -0.00 -0.38 -0.04 0.97 0.97 1o8cA1 VAL 104 HG23 0.13 0.01 -0.31 -0.04 0.95 0.73 1o8cA1 LYS 105 H -1.23 0.22 0.13 -0.55 8.42 6.99 1o8cA1 LYS 105 HA -0.48 -0.05 0.67 -0.75 4.32 3.71 1o8cA1 LYS 105 HB2 -2.50 0.06 0.12 -0.04 1.87 -0.49 1o8cA1 LYS 105 HB3 -0.87 -0.07 0.08 -0.04 1.79 0.90 1o8cA1 LYS 105 HG2 -0.58 -0.04 0.05 -0.04 1.46 0.85 1o8cA1 LYS 105 HG3 -1.39 0.09 0.07 -0.04 1.46 0.19 1o8cA1 LYS 105 HD2 -0.69 0.04 0.03 -0.04 1.69 1.02 1o8cA1 LYS 105 HD3 -0.43 -0.03 0.03 -0.04 1.68 1.21 1o8cA1 LYS 105 HE2 -0.22 0.00 -0.01 -0.04 2.99 2.73 1o8cA1 LYS 105 HE3 -0.04 0.06 0.01 -0.04 2.99 2.98 1o8cA1 GLY 106 H -0.25 0.13 0.15 -0.55 8.43 7.90 1o8cA1 GLY 106 HA2 -0.25 0.12 0.29 -0.51 4.01 3.66 1o8cA1 GLY 106 HA3 -0.01 0.04 0.29 -0.51 4.01 3.81 1o8cA1 ASP 107 H -0.33 0.01 -0.25 -0.55 8.40 7.29 1o8cA1 ASP 107 HA -0.08 0.11 0.39 -0.75 4.63 4.30 1o8cA1 ASP 107 HB2 -0.44 -0.05 -0.01 -0.04 2.71 2.17 1o8cA1 ASP 107 HB3 -0.30 0.07 0.01 -0.04 2.70 2.45 1o8cA1 TRP 108 H -0.32 0.30 -0.49 -0.55 7.97 6.92 1o8cA1 TRP 108 HA -1.09 0.14 0.57 -0.75 4.62 3.48 1o8cA1 TRP 108 HB2 -0.19 0.09 -0.01 -0.04 3.23 3.08 1o8cA1 TRP 108 HB3 -0.06 0.01 0.02 -0.04 3.23 3.16 1o8cA1 TRP 108 HD1 -1.32 0.06 -0.31 -0.04 7.22 5.60 1o8cA1 TRP 108 HE1 -0.31 -0.00 -0.01 -0.04 10.20 9.83 1o8cA1 TRP 108 HE3 -0.18 0.05 0.00 -0.04 7.59 7.42 1o8cA1 TRP 108 HZ2 -0.06 -0.00 0.03 -0.04 7.44 7.37 1o8cA1 TRP 108 HZ3 -1.29 0.10 0.02 -0.04 7.13 5.93 1o8cA1 TRP 108 HH2 -0.14 0.04 0.01 -0.04 7.19 7.06 1o8cA1 LEU 109 H -0.06 0.26 -0.31 -0.55 8.37 7.71 1o8cA1 LEU 109 HA -0.07 0.18 0.63 -0.75 4.35 4.34 1o8cA1 LEU 109 HB2 -0.66 0.09 -0.00 -0.04 1.64 1.03 1o8cA1 LEU 109 HB3 -0.45 -0.04 -0.12 -0.04 1.64 1.00 1o8cA1 LEU 109 HG -0.21 -0.00 -0.21 -0.04 1.64 1.18 1o8cA1 LEU 109 HD13 -0.69 -0.03 -0.19 -0.04 0.93 -0.02 1o8cA1 LEU 109 HD23 -0.08 0.00 -0.27 -0.04 0.89 0.50 1o8cA1 VAL 110 H -0.09 0.60 0.26 -0.55 8.24 8.46 1o8cA1 VAL 110 HA 0.12 0.13 0.80 -0.75 4.13 4.42 1o8cA1 VAL 110 HB -0.26 -0.08 0.02 -0.04 2.12 1.76 1o8cA1 VAL 110 HG13 -0.14 0.05 -0.13 -0.04 0.97 0.71 1o8cA1 VAL 110 HG23 0.13 0.01 -0.22 -0.04 0.95 0.84 1o8cA1 ALA 111 H 0.17 0.13 0.04 -0.55 8.40 8.19 1o8cA1 ALA 111 HA 0.13 0.05 0.53 -0.75 4.34 4.30 1o8cA1 ALA 111 HB3 0.05 0.01 0.05 -0.04 1.41 1.48 1o8cA1 MET 112 H -0.01 0.42 0.24 -0.55 8.47 8.57 1o8cA1 MET 112 HA -0.16 0.01 0.12 -0.75 4.52 3.74 1o8cA1 MET 112 HB2 -0.05 0.01 -0.16 -0.04 2.15 1.91 1o8cA1 MET 112 HB3 -0.02 -0.04 0.10 -0.04 2.03 2.02 1o8cA1 MET 112 HG2 -0.03 -0.08 -0.12 -0.04 2.63 2.36 1o8cA1 MET 112 HG3 -0.06 0.27 -0.28 -0.04 2.56 2.44 1o8cA1 MET 112 HE3 -0.16 0.03 -0.28 -0.04 2.10 1.65 1o8cA1 PRO 113 HA 0.01 0.02 0.48 -0.51 4.44 4.45 1o8cA1 PRO 113 HB2 0.05 0.02 -0.15 -0.04 2.28 2.16 1o8cA1 PRO 113 HB3 0.09 0.04 -0.03 -0.04 2.02 2.08 1o8cA1 PRO 113 HG2 -0.10 -0.01 -0.05 -0.04 2.03 1.83 1o8cA1 PRO 113 HG3 -0.06 0.05 -0.01 -0.04 2.03 1.97 1o8cA1 PRO 113 HD2 -0.26 -0.03 0.04 -0.04 3.68 3.39 1o8cA1 PRO 113 HD3 -0.30 0.26 0.01 -0.04 3.65 3.58 1o8cA1 GLN 114 H 0.03 0.10 0.15 -0.55 8.47 8.21 1o8cA1 GLN 114 HA 0.01 0.04 0.55 -0.75 4.36 4.21 1o8cA1 GLN 114 HB2 0.03 -0.01 0.17 -0.04 2.15 2.30 1o8cA1 GLN 114 HB3 0.03 0.04 0.00 -0.04 2.02 2.05 1o8cA1 GLN 114 HG2 0.02 -0.01 0.03 -0.04 2.40 2.39 1o8cA1 GLN 114 HG3 0.02 0.01 0.08 -0.04 2.39 2.45 1o8cA1 GLN 114 HE21 0.02 -0.01 0.01 -0.04 6.97 6.96 1o8cA1 GLN 114 HE22 0.02 0.01 0.03 -0.04 7.69 7.72 1o8cA1 GLY 115 H 0.01 0.13 0.19 -0.55 8.43 8.21 1o8cA1 GLY 115 HA2 0.01 -0.03 0.32 -0.51 4.01 3.80 1o8cA1 GLY 115 HA3 0.03 0.19 0.68 -0.51 4.01 4.41 1o8cA1 LEU 116 H -0.00 0.37 -0.07 -0.55 8.37 8.12 1o8cA1 LEU 116 HA -0.05 0.11 0.80 -0.75 4.35 4.46 1o8cA1 LEU 116 HB2 0.04 0.05 -0.31 -0.04 1.64 1.38 1o8cA1 LEU 116 HB3 -0.04 0.07 -0.12 -0.04 1.64 1.51 1o8cA1 LEU 116 HG -0.04 -0.05 -0.00 -0.04 1.64 1.51 1o8cA1 LEU 116 HD13 0.10 0.01 -0.12 -0.04 0.93 0.88 1o8cA1 LEU 116 HD23 0.06 0.00 -0.11 -0.04 0.89 0.80 1o8cA1 ASP 117 H -0.11 0.09 0.15 -0.55 8.40 7.98 1o8cA1 ASP 117 HA -0.04 0.26 0.48 -0.75 4.63 4.58 1o8cA1 ASP 117 HB2 -0.03 -0.09 0.19 -0.04 2.71 2.75 1o8cA1 ASP 117 HB3 -0.04 0.18 0.02 -0.04 2.70 2.81 1o8cA1 ALA 118 H 0.01 0.22 0.11 -0.55 8.40 8.20 1o8cA1 ALA 118 HA -0.02 0.13 0.26 -0.75 4.34 3.95 1o8cA1 ALA 118 HB3 0.24 0.04 -0.00 -0.04 1.41 1.65 1o8cA1 ARG 119 H -0.33 0.08 -0.16 -0.55 8.46 7.50 1o8cA1 ARG 119 HA -1.33 0.12 0.39 -0.75 4.34 2.77 1o8cA1 ARG 119 HB2 -1.04 0.02 0.06 -0.04 1.90 0.90 1o8cA1 ARG 119 HB3 -0.54 -0.02 0.03 -0.04 1.80 1.24 1o8cA1 ARG 119 HG2 -0.79 0.01 -0.15 -0.04 1.67 0.71 1o8cA1 ARG 119 HG3 -2.67 0.02 -0.02 -0.04 1.67 -1.04 1o8cA1 ARG 119 HD2 -0.42 -0.00 -0.03 -0.04 3.22 2.73 1o8cA1 ARG 119 HD3 -0.36 0.02 -0.07 -0.04 3.22 2.77 1o8cA1 LYS 120 H -0.28 0.06 -0.18 -0.55 8.42 7.47 1o8cA1 LYS 120 HA -0.10 0.10 0.34 -0.75 4.32 3.91 1o8cA1 LYS 120 HB2 -0.24 -0.14 0.13 -0.04 1.87 1.58 1o8cA1 LYS 120 HB3 -0.38 0.12 -0.01 -0.04 1.79 1.48 1o8cA1 LYS 120 HG2 -1.05 0.05 0.02 -0.04 1.46 0.44 1o8cA1 LYS 120 HG3 -0.39 -0.09 0.01 -0.04 1.46 0.95 1o8cA1 LYS 120 HD2 -0.30 -0.06 0.01 -0.04 1.69 1.30 1o8cA1 LYS 120 HD3 -0.60 0.13 0.03 -0.04 1.68 1.20 1o8cA1 LYS 120 HE2 -0.63 -0.00 0.01 -0.04 2.99 2.32 1o8cA1 LYS 120 HE3 -0.26 -0.04 -0.01 -0.04 2.99 2.64 1o8cA1 ALA 121 H -0.08 0.48 -0.24 -0.55 8.40 8.02 1o8cA1 ALA 121 HA 0.20 0.05 0.30 -0.75 4.34 4.14 1o8cA1 ALA 121 HB3 -0.17 0.03 -0.02 -0.04 1.41 1.21 1o8cA1 MET 122 H -0.01 0.38 -0.47 -0.55 8.47 7.83 1o8cA1 MET 122 HA 0.15 -0.02 0.55 -0.75 4.52 4.44 1o8cA1 MET 122 HB2 0.07 0.13 0.02 -0.04 2.15 2.33 1o8cA1 MET 122 HB3 0.16 0.02 -0.22 -0.04 2.03 1.94 1o8cA1 MET 122 HG2 0.10 0.08 -0.19 -0.04 2.63 2.58 1o8cA1 MET 122 HG3 0.26 -0.02 -0.42 -0.04 2.56 2.34 1o8cA1 MET 122 HE3 0.03 0.05 -0.23 -0.04 2.10 1.91 1o8cA1 ILE 123 H 0.06 0.41 -0.12 -0.55 8.25 8.05 1o8cA1 ILE 123 HA 0.09 0.00 0.41 -0.75 4.18 3.93 1o8cA1 ILE 123 HB 0.32 0.11 0.12 -0.04 1.89 2.40 1o8cA1 ILE 123 HG12 0.01 -0.06 -0.03 -0.04 1.49 1.38 1o8cA1 ILE 123 HG13 -0.05 0.14 -0.00 -0.04 1.21 1.26 1o8cA1 ILE 123 HG23 0.17 -0.01 -0.21 -0.04 0.93 0.84 1o8cA1 ILE 123 HD13 0.06 0.01 -0.01 -0.04 0.88 0.90 1o8cA1 ILE 124 H 0.28 0.41 -0.32 -0.55 8.25 8.07 1o8cA1 ILE 124 HA 0.19 0.03 0.40 -0.75 4.18 4.04 1o8cA1 ILE 124 HB 0.45 0.13 0.10 -0.04 1.89 2.52 1o8cA1 ILE 124 HG12 0.11 -0.01 -0.08 -0.04 1.49 1.46 1o8cA1 ILE 124 HG13 0.42 0.08 -0.04 -0.04 1.21 1.63 1o8cA1 ILE 124 HG23 -0.01 0.00 -0.21 -0.04 0.93 0.68 1o8cA1 ILE 124 HD13 0.42 -0.00 -0.15 -0.04 0.88 1.10 1o8cA1 GLY 125 H 0.32 0.69 0.00 -0.55 8.43 8.89 1o8cA1 GLY 125 HA2 0.22 0.11 0.29 -0.51 4.01 4.12 1o8cA1 GLY 125 HA3 0.15 0.04 0.24 -0.51 4.01 3.93 1o8cA1 THR 126 H 0.10 0.12 0.11 -0.55 8.28 8.06 1o8cA1 THR 126 HA 0.11 0.15 0.37 -0.75 4.39 4.26 1o8cA1 THR 126 HB 0.06 -0.09 0.13 -0.04 4.32 4.38 1o8cA1 THR 126 HG23 0.04 0.00 -0.10 -0.04 1.22 1.12 1o8cA1 ALA 127 H 0.07 0.14 -0.14 -0.55 8.40 7.93 1o8cA1 ALA 127 HA 0.01 0.01 0.35 -0.75 4.34 3.96 1o8cA1 ALA 127 HB3 0.05 0.01 -0.01 -0.04 1.41 1.42 1o8cA1 GLY 128 H 0.05 0.64 -0.25 -0.55 8.43 8.31 1o8cA1 GLY 128 HA2 -0.09 0.06 0.44 -0.51 4.01 3.90 1o8cA1 GLY 128 HA3 -0.04 0.12 0.21 -0.51 4.01 3.80 1o8cA1 PHE 129 H -0.02 0.57 -0.25 -0.55 8.34 8.09 1o8cA1 PHE 129 HA -0.62 0.08 0.37 -0.75 4.62 3.69 1o8cA1 PHE 129 HB2 -0.58 0.07 -0.01 -0.04 3.15 2.58 1o8cA1 PHE 129 HB3 -0.22 0.00 0.09 -0.04 3.06 2.89 1o8cA1 PHE 129 HD2 -0.82 -0.03 -0.08 -0.04 7.28 6.31 1o8cA1 PHE 129 HE2 -0.27 0.10 0.04 -0.04 7.38 7.21 1o8cA1 PHE 129 HZ -0.09 -0.01 -0.03 -0.04 7.32 7.15 1o8cA1 THR 130 H -0.06 0.47 -0.35 -0.55 8.28 7.79 1o8cA1 THR 130 HA -0.32 0.03 0.29 -0.75 4.39 3.64 1o8cA1 THR 130 HB -0.08 0.10 0.14 -0.04 4.32 4.45 1o8cA1 THR 130 HG23 -0.11 -0.01 -0.14 -0.04 1.22 0.92 1o8cA1 ALA 131 H -0.15 0.45 -0.19 -0.55 8.40 7.96 1o8cA1 ALA 131 HA -0.16 -0.03 0.40 -0.75 4.34 3.80 1o8cA1 ALA 131 HB3 -0.15 0.05 0.07 -0.04 1.41 1.34 1o8cA1 MET 132 H -0.28 0.50 -0.34 -0.55 8.47 7.80 1o8cA1 MET 132 HA -0.20 0.05 0.35 -0.75 4.52 3.96 1o8cA1 MET 132 HB2 -0.27 0.07 0.06 -0.04 2.15 1.97 1o8cA1 MET 132 HB3 -0.40 0.08 0.09 -0.04 2.03 1.76 1o8cA1 MET 132 HG2 -0.19 0.23 0.05 -0.04 2.63 2.68 1o8cA1 MET 132 HG3 -0.19 -0.08 -0.09 -0.04 2.56 2.16 1o8cA1 MET 132 HE3 -0.08 -0.01 -0.06 -0.04 2.10 1.91 1o8cA1 LEU 133 H -0.43 0.49 -0.13 -0.55 8.37 7.75 1o8cA1 LEU 133 HA -0.26 0.03 0.41 -0.75 4.35 3.78 1o8cA1 LEU 133 HB2 -0.36 0.09 0.06 -0.04 1.64 1.38 1o8cA1 LEU 133 HB3 -0.27 -0.04 -0.02 -0.04 1.64 1.27 1o8cA1 LEU 133 HG -0.92 0.15 0.04 -0.04 1.64 0.87 1o8cA1 LEU 133 HD13 -0.62 -0.02 -0.08 -0.04 0.93 0.17 1o8cA1 LEU 133 HD23 -0.33 -0.01 -0.04 -0.04 0.89 0.47 1o8cA1 CYS 134 H -0.21 0.41 -0.43 -0.55 8.50 7.72 1o8cA1 CYS 134 HA -0.14 0.02 0.45 -0.75 4.58 4.16 1o8cA1 CYS 134 HB2 -0.16 0.19 0.15 -0.04 2.97 3.10 1o8cA1 CYS 134 HB3 -0.14 -0.05 0.01 -0.04 2.97 2.75 1o8cA1 VAL 135 H -0.17 0.53 -0.05 -0.55 8.24 8.00 1o8cA1 VAL 135 HA -0.17 0.03 0.44 -0.75 4.13 3.67 1o8cA1 VAL 135 HB -0.14 0.11 0.15 -0.04 2.12 2.19 1o8cA1 VAL 135 HG13 -0.08 0.00 -0.16 -0.04 0.97 0.69 1o8cA1 VAL 135 HG23 -0.16 0.02 -0.01 -0.04 0.95 0.76 1o8cA1 MET 136 H -0.13 0.58 -0.20 -0.55 8.47 8.17 1o8cA1 MET 136 HA -0.06 0.04 0.40 -0.75 4.52 4.15 1o8cA1 MET 136 HB2 -0.13 0.09 0.12 -0.04 2.15 2.19 1o8cA1 MET 136 HB3 -0.08 -0.05 -0.05 -0.04 2.03 1.80 1o8cA1 MET 136 HG2 -0.06 -0.04 -0.02 -0.04 2.63 2.48 1o8cA1 MET 136 HG3 -0.09 0.02 -0.02 -0.04 2.56 2.43 1o8cA1 MET 136 HE3 -0.06 -0.00 -0.07 -0.04 2.10 1.93 1o8cA1 ALA 137 H -0.11 0.38 -0.35 -0.55 8.40 7.78 1o8cA1 ALA 137 HA -0.06 0.02 0.55 -0.75 4.34 4.10 1o8cA1 ALA 137 HB3 -0.08 0.03 0.08 -0.04 1.41 1.40 1o8cA1 LEU 138 H -0.09 0.44 -0.17 -0.55 8.37 8.00 1o8cA1 LEU 138 HA -0.05 0.02 0.42 -0.75 4.35 3.99 1o8cA1 LEU 138 HB2 -0.14 0.19 0.16 -0.04 1.64 1.81 1o8cA1 LEU 138 HB3 -0.11 0.01 0.00 -0.04 1.64 1.50 1o8cA1 LEU 138 HG -0.14 0.19 0.06 -0.04 1.64 1.71 1o8cA1 LEU 138 HD13 -0.24 -0.03 -0.13 -0.04 0.93 0.49 1o8cA1 LEU 138 HD23 -0.09 -0.01 0.01 -0.04 0.89 0.77 1o8cA1 GLU 139 H -0.04 0.40 -0.18 -0.55 8.60 8.23 1o8cA1 GLU 139 HA 0.03 0.15 0.47 -0.75 4.29 4.20 1o8cA1 GLU 139 HB2 -0.01 0.05 0.13 -0.04 2.09 2.21 1o8cA1 GLU 139 HB3 0.01 -0.05 -0.02 -0.04 1.99 1.89 1o8cA1 GLU 139 HG2 0.08 0.02 0.02 -0.04 2.34 2.41 1o8cA1 GLU 139 HG3 0.04 0.09 0.03 -0.04 2.34 2.45 1o8cA1 ASP 140 H -0.02 0.47 -0.19 -0.55 8.40 8.11 1o8cA1 ASP 140 HA -0.01 0.00 0.48 -0.75 4.63 4.35 1o8cA1 ASP 140 HB2 -0.03 0.14 0.15 -0.04 2.71 2.94 1o8cA1 ASP 140 HB3 -0.01 -0.07 0.03 -0.04 2.70 2.60 1o8cA1 ALA 141 H -0.01 0.29 -0.51 -0.55 8.40 7.63 1o8cA1 ALA 141 HA -0.00 0.07 0.64 -0.75 4.34 4.30 1o8cA1 ALA 141 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 1o8cA1 GLY 142 H 0.01 0.36 -0.51 -0.55 8.43 7.74 1o8cA1 GLY 142 HA2 0.02 0.00 0.24 -0.51 4.01 3.76 1o8cA1 GLY 142 HA3 0.02 0.04 0.45 -0.51 4.01 4.01 1o8cA1 VAL 143 H 0.03 0.48 -0.09 -0.55 8.24 8.11 1o8cA1 VAL 143 HA 0.07 0.08 0.60 -0.75 4.13 4.12 1o8cA1 VAL 143 HB 0.02 -0.06 0.03 -0.04 2.12 2.07 1o8cA1 VAL 143 HG13 0.09 -0.03 -0.29 -0.04 0.97 0.69 1o8cA1 VAL 143 HG23 0.01 0.01 0.00 -0.04 0.95 0.93 1o8cA1 ARG 144 H 0.09 0.18 0.20 -0.55 8.46 8.37 1o8cA1 ARG 144 HA 0.07 0.22 0.74 -0.75 4.34 4.62 1o8cA1 ARG 144 HB2 0.00 -0.09 0.04 -0.04 1.90 1.81 1o8cA1 ARG 144 HB3 -0.05 -0.00 0.10 -0.04 1.80 1.81 1o8cA1 ARG 144 HG2 0.01 0.01 -0.12 -0.04 1.67 1.53 1o8cA1 ARG 144 HG3 0.04 0.11 -0.42 -0.04 1.67 1.35 1o8cA1 ARG 144 HD2 -0.01 -0.06 -0.01 -0.04 3.22 3.10 1o8cA1 ARG 144 HD3 0.01 -0.00 -0.03 -0.04 3.22 3.15 1o8cA1 PRO 145 HA -0.18 0.07 0.41 -0.51 4.44 4.24 1o8cA1 PRO 145 HB2 -0.21 -0.05 0.03 -0.04 2.28 2.02 1o8cA1 PRO 145 HB3 -0.30 0.26 -0.15 -0.04 2.02 1.79 1o8cA1 PRO 145 HG2 -0.39 0.11 0.09 -0.04 2.03 1.79 1o8cA1 PRO 145 HG3 -1.19 0.07 -0.10 -0.04 2.03 0.77 1o8cA1 PRO 145 HD2 -0.24 0.06 0.20 -0.04 3.68 3.65 1o8cA1 PRO 145 HD3 -0.57 0.19 0.16 -0.04 3.65 3.39 1o8cA1 GLN 146 H -0.06 0.10 -0.23 -0.55 8.47 7.73 1o8cA1 GLN 146 HA -0.01 0.09 0.36 -0.75 4.36 4.04 1o8cA1 GLN 146 HB2 -0.01 -0.00 0.10 -0.04 2.15 2.19 1o8cA1 GLN 146 HB3 -0.04 -0.02 0.07 -0.04 2.02 2.00 1o8cA1 GLN 146 HG2 -0.00 0.00 -0.16 -0.04 2.40 2.20 1o8cA1 GLN 146 HG3 -0.00 0.01 -0.18 -0.04 2.39 2.18 1o8cA1 GLN 146 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 1o8cA1 GLN 146 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.62 1o8cA1 ASP 147 H 0.04 0.36 -0.43 -0.55 8.40 7.83 1o8cA1 ASP 147 HA 0.03 0.05 0.50 -0.75 4.63 4.46 1o8cA1 ASP 147 HB2 0.09 0.18 0.09 -0.04 2.71 3.02 1o8cA1 ASP 147 HB3 0.06 0.01 0.08 -0.04 2.70 2.80 1o8cA1 GLY 148 H 0.08 0.36 -0.17 -0.55 8.43 8.15 1o8cA1 GLY 148 HA2 0.06 0.00 0.24 -0.51 4.01 3.81 1o8cA1 GLY 148 HA3 0.08 0.15 0.91 -0.51 4.01 4.64 1o8cA1 GLU 149 H 0.14 0.18 0.24 -0.55 8.60 8.61 1o8cA1 GLU 149 HA 0.17 0.21 0.48 -0.75 4.29 4.40 1o8cA1 GLU 149 HB2 0.38 0.07 0.15 -0.04 2.09 2.65 1o8cA1 GLU 149 HB3 0.40 -0.01 -0.03 -0.04 1.99 2.31 1o8cA1 GLU 149 HG2 0.14 0.03 -0.02 -0.04 2.34 2.45 1o8cA1 GLU 149 HG3 0.11 -0.02 0.08 -0.04 2.34 2.47 1o8cA1 ILE 150 H 0.10 0.63 0.37 -0.55 8.25 8.80 1o8cA1 ILE 150 HA -0.02 0.29 0.95 -0.75 4.18 4.65 1o8cA1 ILE 150 HB -0.10 -0.04 0.02 -0.04 1.89 1.72 1o8cA1 ILE 150 HG12 0.09 0.09 -0.07 -0.04 1.49 1.56 1o8cA1 ILE 150 HG13 -0.44 -0.01 -0.15 -0.04 1.21 0.57 1o8cA1 ILE 150 HG23 -0.23 -0.03 -0.32 -0.04 0.93 0.31 1o8cA1 ILE 150 HD13 0.02 0.01 -0.32 -0.04 0.88 0.55 1o8cA1 VAL 151 H -0.44 0.52 0.33 -0.55 8.24 8.10 1o8cA1 VAL 151 HA -0.56 0.32 1.06 -0.75 4.13 4.20 1o8cA1 VAL 151 HB -3.02 0.04 -0.03 -0.04 2.12 -0.93 1o8cA1 VAL 151 HG13 -1.11 0.01 -0.01 -0.04 0.97 -0.18 1o8cA1 VAL 151 HG23 -0.75 -0.02 -0.18 -0.04 0.95 -0.05 1o8cA1 VAL 152 H -0.33 0.66 0.38 -0.55 8.24 8.40 1o8cA1 VAL 152 HA -0.25 0.30 1.07 -0.75 4.13 4.50 1o8cA1 VAL 152 HB -0.17 -0.05 0.13 -0.04 2.12 1.99 1o8cA1 VAL 152 HG13 -0.14 0.02 -0.09 -0.04 0.97 0.72 1o8cA1 VAL 152 HG23 -0.17 0.02 -0.25 -0.04 0.95 0.51 1o8cA1 THR 153 H -0.22 0.48 0.33 -0.55 8.28 8.31 1o8cA1 THR 153 HA -0.25 0.18 0.96 -0.75 4.39 4.52 1o8cA1 THR 153 HB -0.23 -0.04 0.11 -0.04 4.32 4.13 1o8cA1 THR 153 HG23 -0.35 0.07 -0.13 -0.04 1.22 0.77 1o8cA1 GLY 154 H -0.15 0.20 0.19 -0.55 8.43 8.13 1o8cA1 GLY 154 HA2 -0.07 0.03 0.39 -0.51 4.01 3.85 1o8cA1 GLY 154 HA3 -0.09 0.00 0.48 -0.51 4.01 3.90 1o8cA1 ALA 155 H -0.09 0.45 0.01 -0.55 8.40 8.22 1o8cA1 ALA 155 HA -0.07 0.07 -0.09 -0.75 4.34 3.50 1o8cA1 ALA 155 HB3 -0.09 0.07 -0.05 -0.04 1.41 1.29 1o8cA1 SER 156 H 0.01 -0.01 -0.24 -0.55 8.46 7.67 1o8cA1 SER 156 HA 0.21 0.19 0.40 -0.75 4.49 4.53 1o8cA1 SER 156 HB2 0.08 0.07 0.10 -0.04 3.95 4.16 1o8cA1 SER 156 HB3 0.08 -0.05 0.03 -0.04 3.93 3.95 1o8cA1 GLY 157 H 0.02 0.22 -0.37 -0.55 8.43 7.76 1o8cA1 GLY 157 HA2 0.05 0.19 0.53 -0.51 4.01 4.27 1o8cA1 GLY 157 HA3 0.03 -0.05 0.36 -0.51 4.01 3.84 1o8cA1 GLY 158 H 0.06 0.05 0.18 -0.55 8.43 8.17 1o8cA1 GLY 158 HA2 0.10 0.22 0.21 -0.51 4.01 4.04 1o8cA1 GLY 158 HA3 0.07 -0.02 0.34 -0.51 4.01 3.90 1o8cA1 VAL 159 H 0.01 0.02 0.07 -0.55 8.24 7.79 1o8cA1 VAL 159 HA -0.03 0.25 0.34 -0.75 4.13 3.93 1o8cA1 VAL 159 HB -0.05 -0.06 0.06 -0.04 2.12 2.02 1o8cA1 VAL 159 HG13 -0.09 0.03 -0.19 -0.04 0.97 0.68 1o8cA1 VAL 159 HG23 -0.03 0.02 0.11 -0.04 0.95 1.00 1o8cA1 GLY 160 H -0.02 -0.01 -0.31 -0.55 8.43 7.55 1o8cA1 GLY 160 HA2 -0.08 0.02 0.21 -0.51 4.01 3.65 1o8cA1 GLY 160 HA3 -0.04 0.11 0.12 -0.51 4.01 3.68 1o8cA1 SER 161 H 0.07 0.41 -0.37 -0.55 8.46 8.02 1o8cA1 SER 161 HA 0.04 0.05 0.39 -0.75 4.49 4.21 1o8cA1 SER 161 HB2 0.23 0.01 0.11 -0.04 3.95 4.27 1o8cA1 SER 161 HB3 0.29 -0.05 -0.03 -0.04 3.93 4.10 1o8cA1 THR 162 H 0.07 0.43 -0.21 -0.55 8.28 8.03 1o8cA1 THR 162 HA -0.51 0.04 0.38 -0.75 4.39 3.54 1o8cA1 THR 162 HB -0.13 0.07 0.11 -0.04 4.32 4.33 1o8cA1 THR 162 HG23 -0.40 -0.03 -0.00 -0.04 1.22 0.75 1o8cA1 ALA 163 H -0.09 0.52 -0.21 -0.55 8.40 8.07 1o8cA1 ALA 163 HA -0.15 0.02 0.31 -0.75 4.34 3.77 1o8cA1 ALA 163 HB3 -0.13 -0.00 0.04 -0.04 1.41 1.27 1o8cA1 VAL 164 H -0.08 0.59 -0.14 -0.55 8.24 8.05 1o8cA1 VAL 164 HA -0.07 -0.03 0.28 -0.75 4.13 3.55 1o8cA1 VAL 164 HB -0.08 0.14 0.08 -0.04 2.12 2.23 1o8cA1 VAL 164 HG13 -0.09 0.03 -0.38 -0.04 0.97 0.49 1o8cA1 VAL 164 HG23 -0.09 0.02 -0.05 -0.04 0.95 0.79 1o8cA1 ALA 165 H -0.08 0.44 -0.18 -0.55 8.40 8.02 1o8cA1 ALA 165 HA -0.02 0.28 0.48 -0.75 4.34 4.32 1o8cA1 ALA 165 HB3 -0.11 -0.02 0.14 -0.04 1.41 1.39 1o8cA1 LEU 166 H -0.15 0.55 -0.10 -0.55 8.37 8.12 1o8cA1 LEU 166 HA -0.08 0.17 0.46 -0.75 4.35 4.14 1o8cA1 LEU 166 HB2 -0.14 0.03 0.12 -0.04 1.64 1.61 1o8cA1 LEU 166 HB3 -0.10 -0.05 -0.07 -0.04 1.64 1.38 1o8cA1 LEU 166 HG -0.26 0.07 0.01 -0.04 1.64 1.43 1o8cA1 LEU 166 HD13 -0.19 -0.04 -0.23 -0.04 0.93 0.43 1o8cA1 LEU 166 HD23 -0.13 0.03 -0.21 -0.04 0.89 0.53 1o8cA1 LEU 167 H -0.06 0.61 -0.10 -0.55 8.37 8.27 1o8cA1 LEU 167 HA 0.09 -0.01 0.34 -0.75 4.35 4.02 1o8cA1 LEU 167 HB2 -0.04 0.11 0.07 -0.04 1.64 1.74 1o8cA1 LEU 167 HB3 -0.02 -0.06 -0.12 -0.04 1.64 1.39 1o8cA1 LEU 167 HG -0.17 0.05 0.02 -0.04 1.64 1.50 1o8cA1 LEU 167 HD13 -0.19 -0.04 -0.21 -0.04 0.93 0.45 1o8cA1 LEU 167 HD23 -0.56 -0.01 -0.09 -0.04 0.89 0.19 1o8cA1 HIS 168 H 0.11 0.60 -0.10 -0.55 8.41 8.47 1o8cA1 HIS 168 HA 0.03 0.17 0.54 -0.75 4.63 4.62 1o8cA1 HIS 168 HB2 -0.01 0.01 0.18 -0.04 3.26 3.40 1o8cA1 HIS 168 HB3 -0.02 0.12 0.25 -0.04 3.20 3.51 1o8cA1 HIS 168 HD2 -0.01 0.00 -0.12 -0.04 6.97 6.80 1o8cA1 HIS 168 HE1 -0.00 -0.07 -0.00 -0.04 7.75 7.63 1o8cA1 LYS 169 H 0.08 0.55 -0.09 -0.55 8.42 8.41 1o8cA1 LYS 169 HA -0.05 -0.05 0.53 -0.75 4.32 3.99 1o8cA1 LYS 169 HB2 0.02 0.07 0.28 -0.04 1.87 2.20 1o8cA1 LYS 169 HB3 -0.01 0.14 0.25 -0.04 1.79 2.13 1o8cA1 LYS 169 HG2 -0.00 -0.13 0.12 -0.04 1.46 1.41 1o8cA1 LYS 169 HG3 0.01 -0.02 0.06 -0.04 1.46 1.46 1o8cA1 LYS 169 HD2 -0.01 0.05 0.07 -0.04 1.69 1.76 1o8cA1 LYS 169 HD3 -0.01 -0.04 -0.25 -0.04 1.68 1.34 1o8cA1 LYS 169 HE2 -0.00 -0.10 0.02 -0.04 2.99 2.86 1o8cA1 LYS 169 HE3 0.01 0.07 0.03 -0.04 2.99 3.06 1o8cA1 LEU 170 H 0.04 0.40 -0.22 -0.55 8.37 8.04 1o8cA1 LEU 170 HA -0.03 0.05 0.44 -0.75 4.35 4.06 1o8cA1 LEU 170 HB2 0.23 0.02 0.11 -0.04 1.64 1.96 1o8cA1 LEU 170 HB3 0.09 -0.09 0.14 -0.04 1.64 1.75 1o8cA1 LEU 170 HG 0.02 0.11 0.01 -0.04 1.64 1.73 1o8cA1 LEU 170 HD13 0.05 -0.04 -0.12 -0.04 0.93 0.79 1o8cA1 LEU 170 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 1o8cA1 GLY 171 H -0.08 0.41 -0.50 -0.55 8.43 7.71 1o8cA1 GLY 171 HA2 -0.15 0.03 0.26 -0.51 4.01 3.64 1o8cA1 GLY 171 HA3 -0.19 0.03 0.54 -0.51 4.01 3.88 1o8cA1 TYR 172 H 0.09 0.40 -0.05 -0.55 8.29 8.18 1o8cA1 TYR 172 HA -0.01 0.04 0.56 -0.75 4.56 4.39 1o8cA1 TYR 172 HB2 -0.02 -0.02 -0.13 -0.04 3.06 2.85 1o8cA1 TYR 172 HB3 -0.01 -0.00 -0.12 -0.04 2.98 2.81 1o8cA1 TYR 172 HD2 -0.02 0.11 -0.08 -0.04 7.15 7.12 1o8cA1 TYR 172 HE2 -0.03 -0.00 -0.39 -0.04 6.85 6.39 1o8cA1 GLN 173 H 0.12 0.21 0.18 -0.55 8.47 8.43 1o8cA1 GLN 173 HA 0.09 0.14 0.80 -0.75 4.36 4.64 1o8cA1 GLN 173 HB2 0.08 0.07 0.15 -0.04 2.15 2.40 1o8cA1 GLN 173 HB3 0.10 -0.09 0.04 -0.04 2.02 2.03 1o8cA1 GLN 173 HG2 0.07 0.01 0.08 -0.04 2.40 2.52 1o8cA1 GLN 173 HG3 0.05 0.05 0.04 -0.04 2.39 2.49 1o8cA1 GLN 173 HE21 0.06 -0.03 -0.04 -0.04 6.97 6.93 1o8cA1 GLN 173 HE22 0.08 -0.01 -0.06 -0.04 7.69 7.65 1o8cA1 VAL 174 H 0.09 0.27 0.18 -0.55 8.24 8.23 1o8cA1 VAL 174 HA 0.01 0.27 0.85 -0.75 4.13 4.51 1o8cA1 VAL 174 HB 0.01 -0.01 0.04 -0.04 2.12 2.12 1o8cA1 VAL 174 HG13 -0.08 -0.03 -0.20 -0.04 0.97 0.62 1o8cA1 VAL 174 HG23 0.05 0.08 -0.20 -0.04 0.95 0.84 1o8cA1 VAL 175 H -0.07 0.80 0.40 -0.55 8.24 8.82 1o8cA1 VAL 175 HA 0.02 0.10 0.98 -0.75 4.13 4.47 1o8cA1 VAL 175 HB -0.07 -0.01 0.06 -0.04 2.12 2.06 1o8cA1 VAL 175 HG13 0.21 -0.01 -0.19 -0.04 0.97 0.93 1o8cA1 VAL 175 HG23 0.28 0.01 -0.17 -0.04 0.95 1.02 1o8cA1 ALA 176 H -0.06 0.60 0.32 -0.55 8.40 8.71 1o8cA1 ALA 176 HA -0.16 0.21 0.96 -0.75 4.34 4.59 1o8cA1 ALA 176 HB3 -0.10 -0.01 0.00 -0.04 1.41 1.26 1o8cA1 VAL 177 H -0.21 0.65 0.39 -0.55 8.24 8.52 1o8cA1 VAL 177 HA -0.13 0.38 1.01 -0.75 4.13 4.64 1o8cA1 VAL 177 HB -0.38 -0.20 0.18 -0.04 2.12 1.67 1o8cA1 VAL 177 HG13 -0.47 0.01 -0.28 -0.04 0.97 0.19 1o8cA1 VAL 177 HG23 -0.55 0.04 -0.20 -0.04 0.95 0.19 1o8cA1 SER 178 H -0.07 0.78 0.22 -0.55 8.46 8.85 1o8cA1 SER 178 HA -0.05 0.00 0.89 -0.75 4.49 4.57 1o8cA1 SER 178 HB2 -0.06 0.02 -0.19 -0.04 3.95 3.68 1o8cA1 SER 178 HB3 -0.07 0.13 -0.05 -0.04 3.93 3.89 1o8cA1 GLY 179 H -0.00 0.18 0.16 -0.55 8.43 8.23 1o8cA1 GLY 179 HA2 0.04 -0.07 0.76 -0.51 4.01 4.24 1o8cA1 GLY 179 HA3 0.02 0.11 0.40 -0.51 4.01 4.03 1o8cA1 ARG 180 H 0.06 0.09 -0.28 -0.55 8.46 7.78 1o8cA1 ARG 180 HA 0.06 0.23 0.92 -0.75 4.34 4.79 1o8cA1 ARG 180 HB2 0.05 -0.05 0.03 -0.04 1.90 1.89 1o8cA1 ARG 180 HB3 0.04 -0.07 0.01 -0.04 1.80 1.75 1o8cA1 ARG 180 HG2 0.02 0.11 -0.01 -0.04 1.67 1.76 1o8cA1 ARG 180 HG3 0.03 -0.13 -0.35 -0.04 1.67 1.17 1o8cA1 ARG 180 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.18 1o8cA1 ARG 180 HD3 0.02 0.30 0.05 -0.04 3.22 3.54 1o8cA1 GLU 181 H 0.05 0.25 0.13 -0.55 8.60 8.49 1o8cA1 GLU 181 HA -0.00 0.12 0.45 -0.75 4.29 4.11 1o8cA1 GLU 181 HB2 -0.03 0.01 0.10 -0.04 2.09 2.13 1o8cA1 GLU 181 HB3 -0.15 0.06 0.04 -0.04 1.99 1.89 1o8cA1 GLU 181 HG2 0.02 -0.05 0.05 -0.04 2.34 2.32 1o8cA1 GLU 181 HG3 -0.03 0.06 0.04 -0.04 2.34 2.37 1o8cA1 SER 182 H 0.04 0.09 -0.18 -0.55 8.46 7.87 1o8cA1 SER 182 HA 0.02 0.13 0.39 -0.75 4.49 4.27 1o8cA1 SER 182 HB2 0.01 0.07 0.06 -0.04 3.95 4.05 1o8cA1 SER 182 HB3 0.01 0.02 0.07 -0.04 3.93 3.98 1o8cA1 THR 183 H 0.16 0.24 -0.53 -0.55 8.28 7.59 1o8cA1 THR 183 HA 0.11 0.21 0.62 -0.75 4.39 4.57 1o8cA1 THR 183 HB 0.14 -0.02 0.05 -0.04 4.32 4.45 1o8cA1 THR 183 HG23 0.05 -0.02 -0.07 -0.04 1.22 1.14 1o8cA1 HIS 184 H 0.32 0.40 -0.27 -0.55 8.41 8.31 1o8cA1 HIS 184 HA 0.04 0.02 0.07 -0.75 4.63 4.00 1o8cA1 HIS 184 HB2 0.03 0.05 0.12 -0.04 3.26 3.43 1o8cA1 HIS 184 HB3 0.02 0.04 -0.06 -0.04 3.20 3.16 1o8cA1 HIS 184 HD2 0.03 -0.07 0.10 -0.04 6.97 6.99 1o8cA1 HIS 184 HE1 0.03 0.07 -0.01 -0.04 7.75 7.79 1o8cA1 GLU 185 H 0.14 0.16 -0.10 -0.55 8.60 8.25 1o8cA1 GLU 185 HA 0.06 0.10 0.42 -0.75 4.29 4.13 1o8cA1 GLU 185 HB2 0.08 0.02 0.05 -0.04 2.09 2.19 1o8cA1 GLU 185 HB3 0.05 0.06 -0.00 -0.04 1.99 2.06 1o8cA1 GLU 185 HG2 0.06 -0.05 0.03 -0.04 2.34 2.34 1o8cA1 GLU 185 HG3 0.04 0.04 0.01 -0.04 2.34 2.38 1o8cA1 TYR 186 H 0.20 0.10 -0.31 -0.55 8.29 7.73 1o8cA1 TYR 186 HA -0.00 0.09 0.39 -0.75 4.56 4.28 1o8cA1 TYR 186 HB2 0.00 0.01 0.07 -0.04 3.06 3.10 1o8cA1 TYR 186 HB3 0.01 0.05 0.11 -0.04 2.98 3.12 1o8cA1 TYR 186 HD2 -0.01 -0.02 -0.02 -0.04 7.15 7.06 1o8cA1 TYR 186 HE2 -0.04 0.15 -0.04 -0.04 6.85 6.87 1o8cA1 LEU 187 H 0.06 0.46 -0.20 -0.55 8.37 8.14 1o8cA1 LEU 187 HA -0.30 0.06 0.27 -0.75 4.35 3.63 1o8cA1 LEU 187 HB2 -0.05 0.09 0.01 -0.04 1.64 1.65 1o8cA1 LEU 187 HB3 -0.10 -0.04 -0.12 -0.04 1.64 1.34 1o8cA1 LEU 187 HG 0.11 0.10 -0.06 -0.04 1.64 1.75 1o8cA1 LEU 187 HD13 -0.05 -0.06 -0.24 -0.04 0.93 0.54 1o8cA1 LEU 187 HD23 -0.05 -0.03 -0.33 -0.04 0.89 0.44 1o8cA1 LYS 188 H -0.03 0.56 -0.05 -0.55 8.42 8.34 1o8cA1 LYS 188 HA -0.07 0.19 0.57 -0.75 4.32 4.26 1o8cA1 LYS 188 HB2 -0.00 0.02 0.12 -0.04 1.87 1.98 1o8cA1 LYS 188 HB3 -0.02 0.00 -0.02 -0.04 1.79 1.72 1o8cA1 LYS 188 HG2 -0.01 0.19 -0.03 -0.04 1.46 1.57 1o8cA1 LYS 188 HG3 0.00 -0.03 -0.02 -0.04 1.46 1.37 1o8cA1 LYS 188 HD2 0.06 -0.10 -0.09 -0.04 1.69 1.51 1o8cA1 LYS 188 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.63 1o8cA1 LYS 188 HE2 0.05 -0.09 -0.02 -0.04 2.99 2.90 1o8cA1 LYS 188 HE3 0.03 0.00 -0.00 -0.04 2.99 2.97 1o8cA1 SER 189 H -0.09 0.40 -0.36 -0.55 8.46 7.86 1o8cA1 SER 189 HA -0.08 0.06 0.47 -0.75 4.49 4.19 1o8cA1 SER 189 HB2 -0.03 -0.07 0.09 -0.04 3.95 3.89 1o8cA1 SER 189 HB3 -0.02 0.04 0.10 -0.04 3.93 4.01 1o8cA1 LEU 190 H -0.24 0.25 -0.30 -0.55 8.37 7.54 1o8cA1 LEU 190 HA -0.13 0.07 0.66 -0.75 4.35 4.20 1o8cA1 LEU 190 HB2 -0.25 0.08 0.08 -0.04 1.64 1.51 1o8cA1 LEU 190 HB3 -0.13 -0.05 0.00 -0.04 1.64 1.42 1o8cA1 LEU 190 HG -0.62 0.13 -0.04 -0.04 1.64 1.07 1o8cA1 LEU 190 HD13 -0.39 -0.02 -0.02 -0.04 0.93 0.47 1o8cA1 LEU 190 HD23 -0.03 -0.00 -0.05 -0.04 0.89 0.77 1o8cA1 GLY 191 H -0.21 0.19 -0.33 -0.55 8.43 7.54 1o8cA1 GLY 191 HA2 -0.62 0.05 0.17 -0.51 4.01 3.09 1o8cA1 GLY 191 HA3 -0.57 0.18 0.82 -0.51 4.01 3.93 1o8cA1 ALA 192 H -0.13 0.30 0.13 -0.55 8.40 8.16 1o8cA1 ALA 192 HA -0.03 0.08 0.56 -0.75 4.34 4.20 1o8cA1 ALA 192 HB3 -0.07 -0.04 -0.15 -0.04 1.41 1.11 1o8cA1 SER 193 H 0.02 0.60 0.41 -0.55 8.46 8.95 1o8cA1 SER 193 HA 0.03 0.09 0.55 -0.75 4.49 4.40 1o8cA1 SER 193 HB2 0.06 0.05 0.13 -0.04 3.95 4.15 1o8cA1 SER 193 HB3 0.05 -0.06 0.02 -0.04 3.93 3.90 1o8cA1 ARG 194 H 0.02 0.23 0.18 -0.55 8.46 8.33 1o8cA1 ARG 194 HA 0.02 0.13 0.17 -0.75 4.34 3.91 1o8cA1 ARG 194 HB2 0.05 -0.06 0.13 -0.04 1.90 1.98 1o8cA1 ARG 194 HB3 0.05 0.19 -0.02 -0.04 1.80 1.98 1o8cA1 ARG 194 HG2 0.09 -0.03 -0.11 -0.04 1.67 1.59 1o8cA1 ARG 194 HG3 0.09 -0.05 -0.33 -0.04 1.67 1.34 1o8cA1 ARG 194 HD2 0.08 -0.01 -0.09 -0.04 3.22 3.16 1o8cA1 ARG 194 HD3 0.07 0.04 -0.08 -0.04 3.22 3.21 1o8cA1 VAL 195 H -0.00 0.23 0.09 -0.55 8.24 8.01 1o8cA1 VAL 195 HA -0.09 0.30 1.03 -0.75 4.13 4.62 1o8cA1 VAL 195 HB -0.51 -0.02 0.08 -0.04 2.12 1.63 1o8cA1 VAL 195 HG13 -0.39 -0.02 -0.22 -0.04 0.97 0.30 1o8cA1 VAL 195 HG23 -0.15 0.00 -0.22 -0.04 0.95 0.55 1o8cA1 LEU 196 H -0.00 0.73 0.35 -0.55 8.37 8.90 1o8cA1 LEU 196 HA 0.11 0.17 0.79 -0.75 4.35 4.68 1o8cA1 LEU 196 HB2 0.21 -0.05 0.04 -0.04 1.64 1.80 1o8cA1 LEU 196 HB3 0.35 0.07 0.00 -0.04 1.64 2.02 1o8cA1 LEU 196 HG 0.19 -0.02 -0.16 -0.04 1.64 1.61 1o8cA1 LEU 196 HD13 0.48 0.01 -0.11 -0.04 0.93 1.27 1o8cA1 LEU 196 HD23 0.14 0.02 -0.11 -0.04 0.89 0.89 1o8cA1 PRO 197 HA 0.09 0.36 0.64 -0.51 4.44 5.01 1o8cA1 PRO 197 HB2 0.10 -0.13 0.03 -0.04 2.28 2.25 1o8cA1 PRO 197 HB3 0.12 0.08 0.08 -0.04 2.02 2.26 1o8cA1 PRO 197 HG2 0.11 -0.05 0.05 -0.04 2.03 2.11 1o8cA1 PRO 197 HG3 0.09 0.10 0.07 -0.04 2.03 2.24 1o8cA1 PRO 197 HD2 0.15 0.12 0.21 -0.04 3.68 4.12 1o8cA1 PRO 197 HD3 0.12 0.22 0.24 -0.04 3.65 4.19 1o8cA1 ARG 198 H 0.07 0.28 0.11 -0.55 8.46 8.37 1o8cA1 ARG 198 HA 0.11 0.12 0.31 -0.75 4.34 4.13 1o8cA1 ARG 198 HB2 -0.01 -0.12 -0.23 -0.04 1.90 1.50 1o8cA1 ARG 198 HB3 0.04 0.04 0.04 -0.04 1.80 1.88 1o8cA1 ARG 198 HG2 0.05 0.05 -0.05 -0.04 1.67 1.68 1o8cA1 ARG 198 HG3 -0.03 -0.07 -0.03 -0.04 1.67 1.50 1o8cA1 ARG 198 HD2 0.03 0.06 -0.08 -0.04 3.22 3.19 1o8cA1 ARG 198 HD3 0.01 0.04 -0.03 -0.04 3.22 3.19 1o8cA1 ASP 199 H 0.10 0.09 -0.18 -0.55 8.40 7.86 1o8cA1 ASP 199 HA 0.08 0.12 0.40 -0.75 4.63 4.47 1o8cA1 ASP 199 HB2 0.04 0.05 0.11 -0.04 2.71 2.87 1o8cA1 ASP 199 HB3 0.05 0.01 0.08 -0.04 2.70 2.80 1o8cA1 GLU 200 H 0.18 0.27 -0.62 -0.55 8.60 7.88 1o8cA1 GLU 200 HA -0.03 0.15 0.77 -0.75 4.29 4.42 1o8cA1 GLU 200 HB2 0.09 0.18 0.02 -0.04 2.09 2.33 1o8cA1 GLU 200 HB3 -0.22 0.03 0.11 -0.04 1.99 1.87 1o8cA1 GLU 200 HG2 -0.03 0.03 0.03 -0.04 2.34 2.32 1o8cA1 GLU 200 HG3 0.03 -0.10 -0.12 -0.04 2.34 2.11 1o8cA1 PHE 201 H 0.25 0.42 -0.42 -0.55 8.34 8.03 1o8cA1 PHE 201 HA 0.03 0.21 0.62 -0.75 4.62 4.73 1o8cA1 PHE 201 HB2 0.01 0.02 0.10 -0.04 3.15 3.24 1o8cA1 PHE 201 HB3 0.02 -0.04 0.16 -0.04 3.06 3.16 1o8cA1 PHE 201 HD2 0.05 0.02 -0.14 -0.04 7.28 7.17 1o8cA1 PHE 201 HE2 0.18 0.01 -0.18 -0.04 7.38 7.36 1o8cA1 PHE 201 HZ 0.27 0.01 -0.15 -0.04 7.32 7.41 1o8cA1 ALA 202 H 0.04 0.15 -0.22 -0.55 8.40 7.82 1o8cA1 ALA 202 HA 0.06 0.10 0.73 -0.75 4.34 4.47 1o8cA1 ALA 202 HB3 0.03 0.00 0.03 -0.04 1.41 1.44 1o8cA1 GLU 203 H 0.00 0.14 0.03 -0.55 8.60 8.23 1o8cA1 GLU 203 HA 0.01 0.20 0.68 -0.75 4.29 4.43 1o8cA1 GLU 203 HB2 -0.00 0.02 -0.02 -0.04 2.09 2.04 1o8cA1 GLU 203 HB3 0.00 0.05 -0.04 -0.04 1.99 1.97 1o8cA1 GLU 203 HG2 -0.00 -0.10 -0.08 -0.04 2.34 2.12 1o8cA1 GLU 203 HG3 -0.01 0.03 -0.07 -0.04 2.34 2.24 1o8cA1 SER 204 H 0.00 0.28 0.09 -0.55 8.46 8.29 1o8cA1 SER 204 HA -0.02 0.07 0.68 -0.75 4.49 4.47 1o8cA1 SER 204 HB2 0.00 0.18 -0.07 -0.04 3.95 4.02 1o8cA1 SER 204 HB3 0.01 0.01 -0.29 -0.04 3.93 3.62 1o8cA1 ARG 205 H -0.02 0.11 0.02 -0.55 8.46 8.02 1o8cA1 ARG 205 HA -0.00 0.11 0.63 -0.75 4.34 4.33 1o8cA1 ARG 205 HB2 -0.02 0.06 -0.09 -0.04 1.90 1.81 1o8cA1 ARG 205 HB3 -0.01 -0.01 0.04 -0.04 1.80 1.77 1o8cA1 ARG 205 HG2 -0.01 0.01 0.03 -0.04 1.67 1.66 1o8cA1 ARG 205 HG3 -0.02 -0.07 -0.04 -0.04 1.67 1.51 1o8cA1 ARG 205 HD2 -0.02 0.05 0.02 -0.04 3.22 3.23 1o8cA1 ARG 205 HD3 -0.02 -0.02 -0.00 -0.04 3.22 3.13 1o8cA1 PRO 206 HA 0.01 0.06 0.38 -0.51 4.44 4.38 1o8cA1 PRO 206 HB2 0.01 0.05 -0.00 -0.04 2.28 2.29 1o8cA1 PRO 206 HB3 0.02 -0.08 0.07 -0.04 2.02 1.98 1o8cA1 PRO 206 HG2 0.01 0.04 0.07 -0.04 2.03 2.10 1o8cA1 PRO 206 HG3 0.01 0.05 0.06 -0.04 2.03 2.10 1o8cA1 PRO 206 HD2 -0.00 0.11 0.17 -0.04 3.68 3.91 1o8cA1 PRO 206 HD3 0.00 0.14 0.19 -0.04 3.65 3.94 1o8cA1 LEU 207 H -0.01 0.09 -0.26 -0.55 8.37 7.65 1o8cA1 LEU 207 HA -0.02 0.27 0.84 -0.75 4.35 4.69 1o8cA1 LEU 207 HB2 -0.01 -0.11 0.04 -0.04 1.64 1.52 1o8cA1 LEU 207 HB3 -0.02 0.16 -0.06 -0.04 1.64 1.68 1o8cA1 LEU 207 HG -0.00 -0.19 -0.41 -0.04 1.64 1.00 1o8cA1 LEU 207 HD13 0.00 -0.00 -0.11 -0.04 0.93 0.78 1o8cA1 LEU 207 HD23 -0.03 0.08 -0.22 -0.04 0.89 0.67 1o8cA1 GLU 208 H -0.02 0.51 0.05 -0.55 8.60 8.60 1o8cA1 GLU 208 HA -0.04 0.02 0.74 -0.75 4.29 4.25 1o8cA1 GLU 208 HB2 -0.04 0.16 -0.29 -0.04 2.09 1.88 1o8cA1 GLU 208 HB3 -0.07 -0.07 0.06 -0.04 1.99 1.88 1o8cA1 GLU 208 HG2 -0.02 0.00 -0.18 -0.04 2.34 2.09 1o8cA1 GLU 208 HG3 -0.03 0.05 -0.06 -0.04 2.34 2.26 1o8cA1 LYS 209 H -0.07 0.02 0.08 -0.55 8.42 7.89 1o8cA1 LYS 209 HA -0.06 0.01 0.44 -0.75 4.32 3.96 1o8cA1 LYS 209 HB2 -0.08 -0.06 0.11 -0.04 1.87 1.81 1o8cA1 LYS 209 HB3 -0.12 -0.00 -0.02 -0.04 1.79 1.61 1o8cA1 LYS 209 HG2 -0.09 0.11 -0.03 -0.04 1.46 1.41 1o8cA1 LYS 209 HG3 -0.06 -0.04 0.03 -0.04 1.46 1.34 1o8cA1 LYS 209 HD2 -0.09 -0.06 -0.03 -0.04 1.69 1.47 1o8cA1 LYS 209 HD3 -0.11 0.07 -0.09 -0.04 1.68 1.51 1o8cA1 LYS 209 HE2 -0.06 0.03 -0.00 -0.04 2.99 2.92 1o8cA1 LYS 209 HE3 -0.05 -0.04 -0.00 -0.04 2.99 2.86 1o8cA1 GLN 210 H -0.07 0.03 0.12 -0.55 8.47 8.01 1o8cA1 GLN 210 HA -0.10 0.25 0.22 -0.75 4.36 3.97 1o8cA1 GLN 210 HB2 -0.05 -0.08 0.15 -0.04 2.15 2.13 1o8cA1 GLN 210 HB3 -0.04 -0.04 -0.06 -0.04 2.02 1.84 1o8cA1 GLN 210 HG2 -0.01 0.35 -0.05 -0.04 2.40 2.66 1o8cA1 GLN 210 HG3 -0.02 -0.01 0.03 -0.04 2.39 2.35 1o8cA1 GLN 210 HE21 0.04 -0.02 0.05 -0.04 6.97 7.00 1o8cA1 GLN 210 HE22 0.02 0.02 0.02 -0.04 7.69 7.70 1o8cA1 VAL 211 H -0.30 0.67 0.33 -0.55 8.24 8.39 1o8cA1 VAL 211 HA -0.28 0.16 0.83 -0.75 4.13 4.09 1o8cA1 VAL 211 HB -0.99 -0.09 0.01 -0.04 2.12 1.02 1o8cA1 VAL 211 HG13 -0.33 -0.01 -0.22 -0.04 0.97 0.37 1o8cA1 VAL 211 HG23 -1.23 0.04 -0.02 -0.04 0.95 -0.30 1o8cA1 TRP 212 H -0.17 0.36 0.22 -0.55 7.97 7.84 1o8cA1 TRP 212 HA 0.01 0.23 1.01 -0.75 4.62 5.12 1o8cA1 TRP 212 HB2 -0.01 -0.03 -0.02 -0.04 3.23 3.12 1o8cA1 TRP 212 HB3 -0.01 0.19 0.05 -0.04 3.23 3.42 1o8cA1 TRP 212 HD1 0.02 0.12 -0.17 -0.04 7.22 7.15 1o8cA1 TRP 212 HE1 0.16 -0.02 -0.10 -0.04 10.20 10.20 1o8cA1 TRP 212 HE3 0.01 0.16 -0.22 -0.04 7.59 7.50 1o8cA1 TRP 212 HZ2 0.23 -0.03 -0.13 -0.04 7.44 7.48 1o8cA1 TRP 212 HZ3 0.02 -0.01 -0.17 -0.04 7.13 6.93 1o8cA1 TRP 212 HH2 0.07 -0.04 -0.13 -0.04 7.19 7.05 1o8cA1 ALA 213 H 0.22 0.34 0.15 -0.55 8.40 8.56 1o8cA1 ALA 213 HA 0.09 0.08 0.59 -0.75 4.34 4.35 1o8cA1 ALA 213 HB3 0.11 0.06 -0.31 -0.04 1.41 1.23 1o8cA1 GLY 214 H 0.14 0.35 0.10 -0.55 8.43 8.47 1o8cA1 GLY 214 HA2 0.01 0.22 0.60 -0.51 4.01 4.32 1o8cA1 GLY 214 HA3 -0.03 0.02 0.34 -0.51 4.01 3.83 1o8cA1 ALA 215 H -0.10 0.48 0.37 -0.55 8.40 8.61 1o8cA1 ALA 215 HA -0.26 0.18 0.82 -0.75 4.34 4.33 1o8cA1 ALA 215 HB3 -0.22 -0.01 -0.10 -0.04 1.41 1.04 1o8cA1 ILE 216 H -0.23 0.70 0.36 -0.55 8.25 8.53 1o8cA1 ILE 216 HA -0.14 0.30 0.97 -0.75 4.18 4.55 1o8cA1 ILE 216 HB -0.18 -0.04 0.15 -0.04 1.89 1.79 1o8cA1 ILE 216 HG12 -0.16 0.05 -0.03 -0.04 1.49 1.31 1o8cA1 ILE 216 HG13 -0.19 -0.02 -0.36 -0.04 1.21 0.60 1o8cA1 ILE 216 HG23 -0.14 -0.02 -0.14 -0.04 0.93 0.58 1o8cA1 ILE 216 HD13 -0.18 0.01 -0.12 -0.04 0.88 0.55 1o8cA1 ASP 217 H -0.12 0.80 0.31 -0.55 8.40 8.84 1o8cA1 ASP 217 HA -0.16 0.05 1.02 -0.75 4.63 4.78 1o8cA1 ASP 217 HB2 -0.12 0.13 -0.12 -0.04 2.71 2.55 1o8cA1 ASP 217 HB3 -0.09 0.10 0.07 -0.04 2.70 2.74 1o8cA1 THR 218 H -0.13 0.16 0.10 -0.55 8.28 7.86 1o8cA1 THR 218 HA -0.11 0.16 0.90 -0.75 4.39 4.58 1o8cA1 THR 218 HB -0.12 -0.08 0.15 -0.04 4.32 4.23 1o8cA1 THR 218 HG23 -0.10 0.02 -0.20 -0.04 1.22 0.89 1o8cA1 VAL 219 H -0.11 0.05 -0.03 -0.55 8.24 7.60 1o8cA1 VAL 219 HA -0.12 -0.02 1.02 -0.75 4.13 4.25 1o8cA1 VAL 219 HB -0.09 0.05 -0.01 -0.04 2.12 2.03 1o8cA1 VAL 219 HG13 -0.12 0.00 -0.12 -0.04 0.97 0.69 1o8cA1 VAL 219 HG23 -0.06 0.04 -0.12 -0.04 0.95 0.77 1o8cA1 GLY 220 H -0.07 -0.11 -0.05 -0.55 8.43 7.66 1o8cA1 GLY 220 HA2 -0.03 0.03 0.26 -0.51 4.01 3.76 1o8cA1 GLY 220 HA3 -0.03 0.32 0.46 -0.51 4.01 4.26 1o8cA1 ASP 221 H -0.04 0.47 0.14 -0.55 8.40 8.42 1o8cA1 ASP 221 HA -0.05 0.20 0.24 -0.75 4.63 4.26 1o8cA1 ASP 221 HB2 -0.04 0.08 -0.48 -0.04 2.71 2.23 1o8cA1 ASP 221 HB3 -0.02 -0.09 -0.11 -0.04 2.70 2.44 1o8cA1 LYS 222 H -0.00 0.19 0.17 -0.55 8.42 8.22 1o8cA1 LYS 222 HA 0.02 0.09 0.26 -0.75 4.32 3.93 1o8cA1 LYS 222 HB2 0.03 0.00 0.16 -0.04 1.87 2.02 1o8cA1 LYS 222 HB3 0.03 0.17 0.04 -0.04 1.79 1.98 1o8cA1 LYS 222 HG2 0.00 0.02 0.04 -0.04 1.46 1.47 1o8cA1 LYS 222 HG3 -0.01 -0.11 0.09 -0.04 1.46 1.39 1o8cA1 LYS 222 HD2 0.01 0.01 0.13 -0.04 1.69 1.80 1o8cA1 LYS 222 HD3 0.01 0.08 0.11 -0.04 1.68 1.83 1o8cA1 LYS 222 HE2 0.00 -0.01 0.04 -0.04 2.99 2.99 1o8cA1 LYS 222 HE3 -0.01 -0.04 0.04 -0.04 2.99 2.94 1o8cA1 VAL 223 H 0.01 0.11 -0.08 -0.55 8.24 7.73 1o8cA1 VAL 223 HA 0.14 0.25 0.51 -0.75 4.13 4.28 1o8cA1 VAL 223 HB -0.04 0.02 0.05 -0.04 2.12 2.10 1o8cA1 VAL 223 HG13 -0.18 -0.04 -0.14 -0.04 0.97 0.57 1o8cA1 VAL 223 HG23 0.01 0.01 0.04 -0.04 0.95 0.96 1o8cA1 LEU 224 H -0.01 0.45 -0.35 -0.55 8.37 7.92 1o8cA1 LEU 224 HA -0.01 0.00 0.33 -0.75 4.35 3.92 1o8cA1 LEU 224 HB2 -0.03 -0.24 0.00 -0.04 1.64 1.33 1o8cA1 LEU 224 HB3 -0.01 0.18 -0.19 -0.04 1.64 1.59 1o8cA1 LEU 224 HG 0.02 0.08 -0.33 -0.04 1.64 1.38 1o8cA1 LEU 224 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.77 1o8cA1 LEU 224 HD23 -0.00 0.00 -0.09 -0.04 0.89 0.76 1o8cA1 ALA 225 H 0.03 0.34 -0.45 -0.55 8.40 7.78 1o8cA1 ALA 225 HA 0.04 -0.00 0.23 -0.75 4.34 3.86 1o8cA1 ALA 225 HB3 0.03 0.04 -0.09 -0.04 1.41 1.34 1o8cA1 LYS 226 H 0.09 0.44 -0.36 -0.55 8.42 8.04 1o8cA1 LYS 226 HA 0.06 0.07 0.34 -0.75 4.32 4.03 1o8cA1 LYS 226 HB2 0.09 0.01 -0.17 -0.04 1.87 1.75 1o8cA1 LYS 226 HB3 0.25 0.08 0.06 -0.04 1.79 2.14 1o8cA1 LYS 226 HG2 0.03 -0.02 -0.09 -0.04 1.46 1.33 1o8cA1 LYS 226 HG3 0.07 -0.04 -0.18 -0.04 1.46 1.27 1o8cA1 LYS 226 HD2 -0.03 -0.09 -0.04 -0.04 1.69 1.49 1o8cA1 LYS 226 HD3 -0.04 -0.02 -0.13 -0.04 1.68 1.44 1o8cA1 LYS 226 HE2 -0.37 0.29 0.14 -0.04 2.99 3.00 1o8cA1 LYS 226 HE3 -0.18 -0.07 -0.01 -0.04 2.99 2.69 1o8cA1 VAL 227 H 0.16 0.50 -0.16 -0.55 8.24 8.18 1o8cA1 VAL 227 HA 0.36 0.03 0.32 -0.75 4.13 4.08 1o8cA1 VAL 227 HB 0.02 0.03 0.06 -0.04 2.12 2.20 1o8cA1 VAL 227 HG13 -0.06 -0.01 -0.27 -0.04 0.97 0.60 1o8cA1 VAL 227 HG23 -0.02 0.00 -0.08 -0.04 0.95 0.80 1o8cA1 LEU 228 H 0.05 0.51 -0.34 -0.55 8.37 8.04 1o8cA1 LEU 228 HA -0.04 0.02 0.32 -0.75 4.35 3.90 1o8cA1 LEU 228 HB2 0.01 0.15 0.09 -0.04 1.64 1.84 1o8cA1 LEU 228 HB3 -0.14 -0.04 -0.05 -0.04 1.64 1.37 1o8cA1 LEU 228 HG 0.01 -0.00 -0.06 -0.04 1.64 1.55 1o8cA1 LEU 228 HD13 0.14 -0.03 -0.13 -0.04 0.93 0.87 1o8cA1 LEU 228 HD23 -0.13 -0.01 -0.12 -0.04 0.89 0.59 1o8cA1 ALA 229 H 0.03 0.35 -0.28 -0.55 8.40 7.95 1o8cA1 ALA 229 HA -0.03 0.09 0.48 -0.75 4.34 4.12 1o8cA1 ALA 229 HB3 0.01 -0.05 -0.01 -0.04 1.41 1.32 1o8cA1 GLN 230 H 0.11 0.29 -0.62 -0.55 8.47 7.70 1o8cA1 GLN 230 HA -0.04 0.22 0.52 -0.75 4.36 4.30 1o8cA1 GLN 230 HB2 0.38 0.07 0.05 -0.04 2.15 2.61 1o8cA1 GLN 230 HB3 -0.22 -0.16 0.08 -0.04 2.02 1.68 1o8cA1 GLN 230 HG2 -0.06 0.00 -0.07 -0.04 2.40 2.22 1o8cA1 GLN 230 HG3 0.07 0.12 -0.13 -0.04 2.39 2.41 1o8cA1 GLN 230 HE21 -0.19 -0.03 -0.07 -0.04 6.97 6.64 1o8cA1 GLN 230 HE22 -0.11 -0.02 -0.05 -0.04 7.69 7.47 1o8cA1 MET 231 H 0.05 0.32 -0.28 -0.55 8.47 8.01 1o8cA1 MET 231 HA 0.16 -0.04 0.45 -0.75 4.52 4.34 1o8cA1 MET 231 HB2 -0.05 0.04 0.03 -0.04 2.15 2.13 1o8cA1 MET 231 HB3 0.01 0.09 -0.09 -0.04 2.03 2.00 1o8cA1 MET 231 HG2 0.04 0.11 0.06 -0.04 2.63 2.80 1o8cA1 MET 231 HG3 -0.03 -0.09 -0.19 -0.04 2.56 2.21 1o8cA1 MET 231 HE3 0.07 0.04 -0.44 -0.04 2.10 1.74 1o8cA1 ASN 232 H 0.06 0.55 0.24 -0.55 8.53 8.83 1o8cA1 ASN 232 HA 0.02 -0.06 0.49 -0.75 4.76 4.46 1o8cA1 ASN 232 HB2 0.06 0.08 0.00 -0.04 2.88 2.98 1o8cA1 ASN 232 HB3 0.06 0.07 -0.01 -0.04 2.79 2.86 1o8cA1 ASN 232 HD21 0.03 -0.03 -0.19 -0.04 7.03 6.80 1o8cA1 ASN 232 HD22 0.05 0.10 -0.09 -0.04 7.74 7.76 1o8cA1 TYR 233 H 0.15 0.02 0.15 -0.55 8.29 8.06 1o8cA1 TYR 233 HA -0.02 0.19 0.58 -0.75 4.56 4.57 1o8cA1 TYR 233 HB2 -0.01 -0.04 0.18 -0.04 3.06 3.14 1o8cA1 TYR 233 HB3 -0.01 -0.04 0.12 -0.04 2.98 3.01 1o8cA1 TYR 233 HD2 -0.01 0.02 -0.08 -0.04 7.15 7.04 1o8cA1 TYR 233 HE2 0.00 0.02 -0.08 -0.04 6.85 6.75 1o8cA1 GLY 234 H -0.47 0.67 0.25 -0.55 8.43 8.34 1o8cA1 GLY 234 HA2 -0.18 0.14 0.41 -0.51 4.01 3.87 1o8cA1 GLY 234 HA3 -0.01 -0.04 0.42 -0.51 4.01 3.88 1o8cA1 GLY 235 H -0.05 0.46 -0.37 -0.55 8.43 7.92 1o8cA1 GLY 235 HA2 0.01 0.17 0.43 -0.51 4.01 4.11 1o8cA1 GLY 235 HA3 0.01 0.01 0.24 -0.51 4.01 3.76 1o8cA1 CYS 236 H -0.00 0.33 0.30 -0.55 8.50 8.58 1o8cA1 CYS 236 HA -0.02 0.24 1.13 -0.75 4.58 5.18 1o8cA1 CYS 236 HB2 -0.02 0.13 -0.01 -0.04 2.97 3.03 1o8cA1 CYS 236 HB3 -0.03 -0.04 0.14 -0.04 2.97 3.01 1o8cA1 VAL 237 H -0.02 0.74 0.35 -0.55 8.24 8.76 1o8cA1 VAL 237 HA -0.07 0.17 0.99 -0.75 4.13 4.47 1o8cA1 VAL 237 HB -0.00 -0.04 0.12 -0.04 2.12 2.16 1o8cA1 VAL 237 HG13 -0.05 -0.04 -0.31 -0.04 0.97 0.53 1o8cA1 VAL 237 HG23 -0.03 0.02 -0.26 -0.04 0.95 0.64 1o8cA1 ALA 238 H -0.09 0.71 0.31 -0.55 8.40 8.78 1o8cA1 ALA 238 HA -0.06 0.33 0.92 -0.75 4.34 4.78 1o8cA1 ALA 238 HB3 -0.10 -0.01 0.18 -0.04 1.41 1.43 1o8cA1 ALA 239 H -0.05 0.70 0.18 -0.55 8.40 8.69 1o8cA1 ALA 239 HA -0.07 0.04 0.96 -0.75 4.34 4.51 1o8cA1 ALA 239 HB3 -0.03 0.00 -0.05 -0.04 1.41 1.29 1o8cA1 CYS 240 H -0.08 0.47 0.35 -0.55 8.50 8.70 1o8cA1 CYS 240 HA -0.06 0.28 1.03 -0.75 4.58 5.06 1o8cA1 CYS 240 HB2 -0.08 -0.02 0.12 -0.04 2.97 2.94 1o8cA1 CYS 240 HB3 -0.10 0.04 -0.15 -0.04 2.97 2.72 1o8cA1 GLY 241 H -0.07 0.10 0.12 -0.55 8.43 8.04 1o8cA1 GLY 241 HA2 -0.08 0.20 0.87 -0.51 4.01 4.50 1o8cA1 GLY 241 HA3 -0.11 0.03 0.22 -0.51 4.01 3.63 1o8cA1 LEU 242 H -0.16 0.11 0.07 -0.55 8.37 7.85 1o8cA1 LEU 242 HA -0.03 0.30 0.34 -0.75 4.35 4.21 1o8cA1 LEU 242 HB2 0.09 -0.08 -0.10 -0.04 1.64 1.52 1o8cA1 LEU 242 HB3 0.06 0.14 -0.17 -0.04 1.64 1.63 1o8cA1 LEU 242 HG -0.00 -0.08 -0.15 -0.04 1.64 1.37 1o8cA1 LEU 242 HD13 0.06 -0.00 -0.18 -0.04 0.93 0.77 1o8cA1 LEU 242 HD23 0.07 0.02 -0.07 -0.04 0.89 0.86 1o8cA1 ALA 243 H -0.21 0.32 0.27 -0.55 8.40 8.24 1o8cA1 ALA 243 HA -0.42 0.07 0.40 -0.75 4.34 3.64 1o8cA1 ALA 243 HB3 -0.27 -0.02 0.16 -0.04 1.41 1.23 1o8cA1 GLY 244 H -0.07 0.39 -0.04 -0.55 8.43 8.16 1o8cA1 GLY 244 HA2 -0.00 0.16 0.82 -0.51 4.01 4.48 1o8cA1 GLY 244 HA3 -0.02 -0.09 0.28 -0.51 4.01 3.66 1o8cA1 GLY 245 H 0.01 0.34 -0.34 -0.55 8.43 7.89 1o8cA1 GLY 245 HA2 0.07 0.01 0.35 -0.51 4.01 3.93 1o8cA1 GLY 245 HA3 -0.02 0.12 0.76 -0.51 4.01 4.36 1o8cA1 PHE 246 H 0.13 0.13 0.18 -0.55 8.34 8.23 1o8cA1 PHE 246 HA -0.01 0.12 0.50 -0.75 4.62 4.48 1o8cA1 PHE 246 HB2 0.00 0.03 0.09 -0.04 3.15 3.23 1o8cA1 PHE 246 HB3 0.01 -0.00 0.10 -0.04 3.06 3.13 1o8cA1 PHE 246 HD2 0.01 -0.00 -0.04 -0.04 7.28 7.20 1o8cA1 PHE 246 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 1o8cA1 PHE 246 HZ 0.01 0.02 -0.02 -0.04 7.32 7.28 1o8cA1 THR 247 H -0.57 -0.02 -0.07 -0.55 8.28 7.07 1o8cA1 THR 247 HA -0.32 0.14 0.53 -0.75 4.39 3.99 1o8cA1 THR 247 HB -0.22 -0.00 0.02 -0.04 4.32 4.08 1o8cA1 THR 247 HG23 -0.69 0.00 0.02 -0.04 1.22 0.51 1o8cA1 LEU 248 H -0.08 0.17 -0.01 -0.55 8.37 7.89 1o8cA1 LEU 248 HA -0.03 0.18 0.68 -0.75 4.35 4.42 1o8cA1 LEU 248 HB2 -0.01 0.05 -0.15 -0.04 1.64 1.49 1o8cA1 LEU 248 HB3 -0.01 -0.00 0.12 -0.04 1.64 1.70 1o8cA1 LEU 248 HG 0.03 -0.05 -0.11 -0.04 1.64 1.47 1o8cA1 LEU 248 HD13 0.03 0.01 -0.23 -0.04 0.93 0.69 1o8cA1 LEU 248 HD23 0.04 0.00 -0.08 -0.04 0.89 0.81 1o8cA1 PRO 249 HA -0.01 0.11 0.62 -0.51 4.44 4.65 1o8cA1 PRO 249 HB2 -0.01 0.07 0.12 -0.04 2.28 2.42 1o8cA1 PRO 249 HB3 -0.03 -0.00 0.04 -0.04 2.02 1.99 1o8cA1 PRO 249 HG2 -0.01 0.06 -0.01 -0.04 2.03 2.03 1o8cA1 PRO 249 HG3 -0.04 0.01 -0.05 -0.04 2.03 1.91 1o8cA1 PRO 249 HD2 -0.02 0.20 -0.19 -0.04 3.68 3.62 1o8cA1 PRO 249 HD3 -0.06 0.05 -0.35 -0.04 3.65 3.25 1o8cA1 THR 250 H 0.02 0.27 0.08 -0.55 8.28 8.10 1o8cA1 THR 250 HA 0.04 0.20 0.70 -0.75 4.39 4.58 1o8cA1 THR 250 HB 0.06 -0.07 -0.26 -0.04 4.32 4.02 1o8cA1 THR 250 HG23 0.12 0.04 -0.10 -0.04 1.22 1.24 1o8cA1 THR 251 H 0.10 0.27 0.17 -0.55 8.28 8.28 1o8cA1 THR 251 HA 0.06 0.21 0.70 -0.75 4.39 4.60 1o8cA1 THR 251 HB 0.05 -0.08 0.20 -0.04 4.32 4.45 1o8cA1 THR 251 HG23 0.03 0.04 -0.18 -0.04 1.22 1.07 1o8cA1 VAL 252 H 0.08 0.18 0.16 -0.55 8.24 8.11 1o8cA1 VAL 252 HA 0.31 0.19 0.63 -0.75 4.13 4.51 1o8cA1 VAL 252 HB 0.08 0.02 0.16 -0.04 2.12 2.34 1o8cA1 VAL 252 HG13 0.01 0.02 0.02 -0.04 0.97 0.97 1o8cA1 VAL 252 HG23 0.05 0.00 -0.06 -0.04 0.95 0.90 1o8cA1 MET 253 H 0.08 0.06 -0.29 -0.55 8.47 7.78 1o8cA1 MET 253 HA 0.05 0.02 0.12 -0.75 4.52 3.95 1o8cA1 MET 253 HB2 0.02 0.12 -0.03 -0.04 2.15 2.22 1o8cA1 MET 253 HB3 0.01 0.08 -0.17 -0.04 2.03 1.90 1o8cA1 MET 253 HG2 0.03 -0.03 0.01 -0.04 2.63 2.59 1o8cA1 MET 253 HG3 0.02 0.05 -0.05 -0.04 2.56 2.53 1o8cA1 MET 253 HE3 0.02 0.02 -0.04 -0.04 2.10 2.06 1o8cA1 PRO 254 HA -0.12 0.14 0.52 -0.51 4.44 4.46 1o8cA1 PRO 254 HB2 -0.69 -0.04 -0.11 -0.04 2.28 1.40 1o8cA1 PRO 254 HB3 -0.25 0.31 0.02 -0.04 2.02 2.06 1o8cA1 PRO 254 HG2 -0.17 -0.04 -0.16 -0.04 2.03 1.63 1o8cA1 PRO 254 HG3 -0.09 0.22 -0.01 -0.04 2.03 2.10 1o8cA1 PRO 254 HD2 0.00 0.14 -0.21 -0.04 3.68 3.58 1o8cA1 PRO 254 HD3 -0.01 0.06 0.02 -0.04 3.65 3.68 1o8cA1 PHE 255 H -0.03 0.17 -0.37 -0.55 8.34 7.56 1o8cA1 PHE 255 HA -0.04 0.10 0.51 -0.75 4.62 4.43 1o8cA1 PHE 255 HB2 -0.02 0.07 0.21 -0.04 3.15 3.38 1o8cA1 PHE 255 HB3 -0.02 0.02 0.08 -0.04 3.06 3.10 1o8cA1 PHE 255 HD2 -0.02 0.13 0.08 -0.04 7.28 7.43 1o8cA1 PHE 255 HE2 -0.01 -0.03 -0.05 -0.04 7.38 7.24 1o8cA1 PHE 255 HZ -0.01 -0.05 -0.07 -0.04 7.32 7.15 1o8cA1 ILE 256 H 0.12 0.51 0.06 -0.55 8.25 8.39 1o8cA1 ILE 256 HA 0.05 0.13 0.33 -0.75 4.18 3.94 1o8cA1 ILE 256 HB 0.04 -0.00 0.09 -0.04 1.89 1.98 1o8cA1 ILE 256 HG12 0.06 0.02 -0.17 -0.04 1.49 1.36 1o8cA1 ILE 256 HG13 0.04 0.08 -0.25 -0.04 1.21 1.04 1o8cA1 ILE 256 HG23 0.07 0.03 0.02 -0.04 0.93 1.01 1o8cA1 ILE 256 HD13 0.03 -0.02 -0.06 -0.04 0.88 0.79 1o8cA1 LEU 257 H 0.02 0.43 -0.09 -0.55 8.37 8.18 1o8cA1 LEU 257 HA 0.06 0.18 0.98 -0.75 4.35 4.82 1o8cA1 LEU 257 HB2 0.02 0.19 0.07 -0.04 1.64 1.88 1o8cA1 LEU 257 HB3 0.05 -0.02 0.07 -0.04 1.64 1.69 1o8cA1 LEU 257 HG 0.03 -0.08 -0.07 -0.04 1.64 1.47 1o8cA1 LEU 257 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 1o8cA1 LEU 257 HD23 0.04 0.03 -0.07 -0.04 0.89 0.84 1o8cA1 ARG 258 H -0.06 0.19 -0.15 -0.55 8.46 7.88 1o8cA1 ARG 258 HA -0.05 0.16 0.87 -0.75 4.34 4.57 1o8cA1 ARG 258 HB2 -0.11 0.09 0.14 -0.04 1.90 1.98 1o8cA1 ARG 258 HB3 -0.12 0.01 0.08 -0.04 1.80 1.73 1o8cA1 ARG 258 HG2 0.13 -0.06 0.02 -0.04 1.67 1.71 1o8cA1 ARG 258 HG3 0.05 -0.06 -0.39 -0.04 1.67 1.22 1o8cA1 ARG 258 HD2 -0.03 -0.06 -0.06 -0.04 3.22 3.03 1o8cA1 ARG 258 HD3 -0.01 0.28 -0.06 -0.04 3.22 3.39 1o8cA1 ASN 259 H -0.14 0.14 -0.09 -0.55 8.53 7.88 1o8cA1 ASN 259 HA -0.11 0.13 0.39 -0.75 4.76 4.42 1o8cA1 ASN 259 HB2 -0.49 -0.06 -0.21 -0.04 2.88 2.08 1o8cA1 ASN 259 HB3 -0.55 0.03 0.13 -0.04 2.79 2.36 1o8cA1 ASN 259 HD21 -0.03 -0.05 0.03 -0.04 7.03 6.93 1o8cA1 ASN 259 HD22 -0.11 0.06 0.15 -0.04 7.74 7.80 1o8cA1 VAL 260 H -0.15 0.18 -0.07 -0.55 8.24 7.65 1o8cA1 VAL 260 HA -0.13 0.31 0.50 -0.75 4.13 4.06 1o8cA1 VAL 260 HB -0.46 -0.18 -0.30 -0.04 2.12 1.14 1o8cA1 VAL 260 HG13 -0.21 -0.03 -0.35 -0.04 0.97 0.35 1o8cA1 VAL 260 HG23 -0.19 0.04 -0.14 -0.04 0.95 0.62 1o8cA1 ARG 261 H -0.03 0.65 0.28 -0.55 8.46 8.81 1o8cA1 ARG 261 HA 0.10 0.08 0.85 -0.75 4.34 4.62 1o8cA1 ARG 261 HB2 0.01 0.09 0.05 -0.04 1.90 2.01 1o8cA1 ARG 261 HB3 -0.00 0.04 0.19 -0.04 1.80 1.99 1o8cA1 ARG 261 HG2 0.01 -0.15 -0.37 -0.04 1.67 1.12 1o8cA1 ARG 261 HG3 0.02 -0.02 -0.11 -0.04 1.67 1.52 1o8cA1 ARG 261 HD2 -0.01 0.04 -0.05 -0.04 3.22 3.16 1o8cA1 ARG 261 HD3 -0.01 -0.06 -0.08 -0.04 3.22 3.03 1o8cA1 LEU 262 H 0.20 0.21 0.04 -0.55 8.37 8.27 1o8cA1 LEU 262 HA 0.07 0.21 0.93 -0.75 4.35 4.80 1o8cA1 LEU 262 HB2 0.34 0.02 -0.02 -0.04 1.64 1.94 1o8cA1 LEU 262 HB3 0.22 -0.01 0.16 -0.04 1.64 1.96 1o8cA1 LEU 262 HG 0.04 -0.04 -0.18 -0.04 1.64 1.42 1o8cA1 LEU 262 HD13 0.04 0.04 -0.12 -0.04 0.93 0.86 1o8cA1 LEU 262 HD23 0.10 -0.01 -0.06 -0.04 0.89 0.88 1o8cA1 GLN 263 H -0.00 0.50 0.05 -0.55 8.47 8.46 1o8cA1 GLN 263 HA -0.01 0.07 0.75 -0.75 4.36 4.41 1o8cA1 GLN 263 HB2 -0.02 0.03 -0.01 -0.04 2.15 2.10 1o8cA1 GLN 263 HB3 -0.04 -0.03 0.09 -0.04 2.02 2.00 1o8cA1 GLN 263 HG2 -0.05 -0.03 -0.04 -0.04 2.40 2.24 1o8cA1 GLN 263 HG3 -0.05 0.06 -0.34 -0.04 2.39 2.02 1o8cA1 GLN 263 HE21 -0.03 -0.10 0.07 -0.04 6.97 6.87 1o8cA1 GLN 263 HE22 -0.04 0.52 0.11 -0.04 7.69 8.24 1o8cA1 GLY 264 H -0.02 0.17 0.19 -0.55 8.43 8.22 1o8cA1 GLY 264 HA2 -0.04 0.18 0.72 -0.51 4.01 4.36 1o8cA1 GLY 264 HA3 -0.03 -0.03 0.33 -0.51 4.01 3.77 1o8cA1 VAL 265 H -0.06 0.57 0.26 -0.55 8.24 8.46 1o8cA1 VAL 265 HA -0.09 0.15 0.85 -0.75 4.13 4.29 1o8cA1 VAL 265 HB -0.10 -0.06 -0.05 -0.04 2.12 1.86 1o8cA1 VAL 265 HG13 -0.16 -0.01 -0.27 -0.04 0.97 0.49 1o8cA1 VAL 265 HG23 -0.10 0.04 -0.29 -0.04 0.95 0.56 1o8cA1 ASP 266 H -0.09 0.26 0.10 -0.55 8.40 8.12 1o8cA1 ASP 266 HA -0.07 0.14 0.85 -0.75 4.63 4.79 1o8cA1 ASP 266 HB2 -0.06 0.10 -0.01 -0.04 2.71 2.69 1o8cA1 ASP 266 HB3 -0.07 0.08 0.04 -0.04 2.70 2.71 1o8cA1 SER 267 H -0.07 0.09 0.17 -0.55 8.46 8.11 1o8cA1 SER 267 HA -0.00 0.28 0.83 -0.75 4.49 4.85 1o8cA1 SER 267 HB2 0.29 0.05 0.03 -0.04 3.95 4.28 1o8cA1 SER 267 HB3 -0.01 0.06 -0.07 -0.04 3.93 3.86 1o8cA1 VAL 268 H -0.14 0.03 0.09 -0.55 8.24 7.68 1o8cA1 VAL 268 HA -0.30 0.01 0.45 -0.75 4.13 3.53 1o8cA1 VAL 268 HB -0.16 0.04 0.12 -0.04 2.12 2.08 1o8cA1 VAL 268 HG13 -0.17 -0.00 -0.04 -0.04 0.97 0.71 1o8cA1 VAL 268 HG23 -0.09 0.00 0.09 -0.04 0.95 0.90 1o8cA1 MET 269 H -0.27 0.03 -0.17 -0.55 8.47 7.52 1o8cA1 MET 269 HA -1.18 0.29 0.78 -0.75 4.52 3.66 1o8cA1 MET 269 HB2 -0.10 -0.00 -0.00 -0.04 2.15 2.01 1o8cA1 MET 269 HB3 0.01 0.07 0.09 -0.04 2.03 2.15 1o8cA1 MET 269 HG2 -0.10 0.06 -0.27 -0.04 2.63 2.28 1o8cA1 MET 269 HG3 -0.12 -0.13 -0.13 -0.04 2.56 2.14 1o8cA1 MET 269 HE3 -0.01 -0.00 -0.04 -0.04 2.10 2.00 1o8cA1 THR 270 H -0.34 0.07 -0.49 -0.55 8.28 6.97 1o8cA1 THR 270 HA -0.05 0.05 0.36 -0.75 4.39 3.99 1o8cA1 THR 270 HB 0.08 0.04 0.00 -0.04 4.32 4.40 1o8cA1 THR 270 HG23 0.03 0.01 -0.12 -0.04 1.22 1.09 1o8cA1 PRO 271 HA 0.34 0.19 0.50 -0.51 4.44 4.96 1o8cA1 PRO 271 HB2 0.11 -0.18 0.05 -0.04 2.28 2.22 1o8cA1 PRO 271 HB3 0.14 0.06 0.14 -0.04 2.02 2.32 1o8cA1 PRO 271 HG2 0.06 0.02 0.10 -0.04 2.03 2.18 1o8cA1 PRO 271 HG3 0.10 0.11 0.13 -0.04 2.03 2.33 1o8cA1 PRO 271 HD2 0.04 0.02 0.20 -0.04 3.68 3.90 1o8cA1 PRO 271 HD3 0.02 0.18 0.24 -0.04 3.65 4.04 1o8cA1 PRO 272 HA 0.28 0.13 0.35 -0.51 4.44 4.70 1o8cA1 PRO 272 HB2 0.13 -0.04 0.09 -0.04 2.28 2.42 1o8cA1 PRO 272 HB3 0.15 0.08 0.10 -0.04 2.02 2.31 1o8cA1 PRO 272 HG2 0.12 0.02 0.12 -0.04 2.03 2.24 1o8cA1 PRO 272 HG3 0.17 0.16 0.14 -0.04 2.03 2.46 1o8cA1 PRO 272 HD2 0.19 0.06 0.22 -0.04 3.68 4.12 1o8cA1 PRO 272 HD3 0.39 0.22 0.23 -0.04 3.65 4.45 1o8cA1 GLU 273 H 0.12 0.11 -0.17 -0.55 8.60 8.12 1o8cA1 GLU 273 HA 0.10 0.10 0.39 -0.75 4.29 4.13 1o8cA1 GLU 273 HB2 0.07 0.02 0.08 -0.04 2.09 2.22 1o8cA1 GLU 273 HB3 0.07 -0.02 0.08 -0.04 1.99 2.08 1o8cA1 GLU 273 HG2 0.05 0.02 -0.19 -0.04 2.34 2.18 1o8cA1 GLU 273 HG3 0.06 0.01 0.02 -0.04 2.34 2.39 1o8cA1 ARG 274 H 0.09 0.14 -0.09 -0.55 8.46 8.05 1o8cA1 ARG 274 HA 0.05 0.08 0.48 -0.75 4.34 4.19 1o8cA1 ARG 274 HB2 0.03 -0.01 0.08 -0.04 1.90 1.95 1o8cA1 ARG 274 HB3 0.05 0.07 0.03 -0.04 1.80 1.90 1o8cA1 ARG 274 HG2 -0.05 0.01 -0.11 -0.04 1.67 1.47 1o8cA1 ARG 274 HG3 -0.03 -0.03 0.06 -0.04 1.67 1.63 1o8cA1 ARG 274 HD2 -0.01 -0.00 0.00 -0.04 3.22 3.17 1o8cA1 ARG 274 HD3 -0.03 -0.00 0.00 -0.04 3.22 3.15 1o8cA1 ARG 275 H 0.18 0.55 -0.29 -0.55 8.46 8.34 1o8cA1 ARG 275 HA 0.40 0.01 0.43 -0.75 4.34 4.42 1o8cA1 ARG 275 HB2 0.29 0.16 -0.19 -0.04 1.90 2.12 1o8cA1 ARG 275 HB3 0.30 0.08 0.04 -0.04 1.80 2.19 1o8cA1 ARG 275 HG2 0.44 -0.06 -0.20 -0.04 1.67 1.82 1o8cA1 ARG 275 HG3 0.28 -0.07 -0.05 -0.04 1.67 1.80 1o8cA1 ARG 275 HD2 0.40 0.02 -0.10 -0.04 3.22 3.49 1o8cA1 ARG 275 HD3 0.25 -0.04 -0.09 -0.04 3.22 3.30 1o8cA1 ALA 276 H 0.23 0.65 -0.03 -0.55 8.40 8.70 1o8cA1 ALA 276 HA 0.33 -0.00 0.39 -0.75 4.34 4.30 1o8cA1 ALA 276 HB3 0.15 0.03 0.10 -0.04 1.41 1.65 1o8cA1 GLN 277 H 0.12 0.48 -0.25 -0.55 8.47 8.28 1o8cA1 GLN 277 HA 0.08 0.01 0.44 -0.75 4.36 4.14 1o8cA1 GLN 277 HB2 0.06 0.09 0.13 -0.04 2.15 2.39 1o8cA1 GLN 277 HB3 0.03 0.07 0.11 -0.04 2.02 2.19 1o8cA1 GLN 277 HG2 0.02 -0.01 -0.07 -0.04 2.40 2.29 1o8cA1 GLN 277 HG3 0.03 -0.02 0.03 -0.04 2.39 2.39 1o8cA1 GLN 277 HE21 0.00 0.01 -0.03 -0.04 6.97 6.91 1o8cA1 GLN 277 HE22 0.00 0.00 -0.04 -0.04 7.69 7.62 1o8cA1 ALA 278 H 0.06 0.56 -0.20 -0.55 8.40 8.28 1o8cA1 ALA 278 HA -0.10 0.01 0.32 -0.75 4.34 3.82 1o8cA1 ALA 278 HB3 -0.27 0.03 0.09 -0.04 1.41 1.22 1o8cA1 TRP 279 H 0.27 0.50 -0.16 -0.55 7.97 8.03 1o8cA1 TRP 279 HA 0.12 -0.00 0.45 -0.75 4.62 4.43 1o8cA1 TRP 279 HB2 0.10 0.12 0.11 -0.04 3.23 3.51 1o8cA1 TRP 279 HB3 0.07 -0.03 -0.04 -0.04 3.23 3.19 1o8cA1 TRP 279 HD1 0.09 0.06 -0.22 -0.04 7.22 7.11 1o8cA1 TRP 279 HE1 -0.45 -0.01 -0.12 -0.04 10.20 9.58 1o8cA1 TRP 279 HE3 0.08 -0.00 -0.02 -0.04 7.59 7.61 1o8cA1 TRP 279 HZ2 -0.25 -0.06 -0.16 -0.04 7.44 6.93 1o8cA1 TRP 279 HZ3 0.08 -0.02 -0.04 -0.04 7.13 7.11 1o8cA1 TRP 279 HH2 0.01 0.03 -0.02 -0.04 7.19 7.18 1o8cA1 GLN 280 H 0.23 0.59 -0.11 -0.55 8.47 8.63 1o8cA1 GLN 280 HA 0.15 0.01 0.43 -0.75 4.36 4.19 1o8cA1 GLN 280 HB2 0.12 0.03 0.14 -0.04 2.15 2.40 1o8cA1 GLN 280 HB3 0.09 0.12 0.16 -0.04 2.02 2.36 1o8cA1 GLN 280 HG2 0.07 -0.01 -0.00 -0.04 2.40 2.41 1o8cA1 GLN 280 HG3 0.07 -0.05 0.04 -0.04 2.39 2.42 1o8cA1 GLN 280 HE21 0.04 -0.02 -0.02 -0.04 6.97 6.93 1o8cA1 GLN 280 HE22 0.05 -0.03 -0.01 -0.04 7.69 7.67 1o8cA1 ARG 281 H 0.06 0.47 -0.32 -0.55 8.46 8.12 1o8cA1 ARG 281 HA 0.03 0.03 0.34 -0.75 4.34 3.99 1o8cA1 ARG 281 HB2 -0.03 0.10 0.12 -0.04 1.90 2.05 1o8cA1 ARG 281 HB3 -0.03 -0.04 -0.02 -0.04 1.80 1.67 1o8cA1 ARG 281 HG2 0.01 0.09 0.01 -0.04 1.67 1.75 1o8cA1 ARG 281 HG3 -0.02 -0.05 -0.06 -0.04 1.67 1.50 1o8cA1 ARG 281 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 1o8cA1 ARG 281 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.12 1o8cA1 LEU 282 H 0.05 0.39 -0.24 -0.55 8.37 8.02 1o8cA1 LEU 282 HA -0.03 0.01 0.37 -0.75 4.35 3.94 1o8cA1 LEU 282 HB2 0.14 0.11 0.14 -0.04 1.64 2.00 1o8cA1 LEU 282 HB3 0.10 -0.06 -0.09 -0.04 1.64 1.55 1o8cA1 LEU 282 HG -0.16 0.06 -0.01 -0.04 1.64 1.50 1o8cA1 LEU 282 HD13 -0.47 -0.03 -0.20 -0.04 0.93 0.20 1o8cA1 LEU 282 HD23 -0.16 0.01 -0.10 -0.04 0.89 0.60 1o8cA1 VAL 283 H 0.16 0.45 -0.19 -0.55 8.24 8.11 1o8cA1 VAL 283 HA 0.16 -0.01 0.34 -0.75 4.13 3.87 1o8cA1 VAL 283 HB 0.11 0.15 0.10 -0.04 2.12 2.43 1o8cA1 VAL 283 HG13 0.07 0.06 -0.08 -0.04 0.97 0.98 1o8cA1 VAL 283 HG23 0.16 0.03 -0.13 -0.04 0.95 0.97 1o8cA1 ALA 284 H 0.06 0.26 -0.37 -0.55 8.40 7.81 1o8cA1 ALA 284 HA 0.05 0.05 0.51 -0.75 4.34 4.20 1o8cA1 ALA 284 HB3 0.03 -0.01 0.06 -0.04 1.41 1.45 1o8cA1 ASP 285 H 0.02 0.30 -0.10 -0.55 8.40 8.06 1o8cA1 ASP 285 HA -0.00 0.16 0.46 -0.75 4.63 4.50 1o8cA1 ASP 285 HB2 -0.03 0.10 0.04 -0.04 2.71 2.78 1o8cA1 ASP 285 HB3 -0.03 -0.03 0.03 -0.04 2.70 2.62 1o8cA1 LEU 286 H -0.01 0.44 -0.02 -0.55 8.37 8.23 1o8cA1 LEU 286 HA -0.15 0.13 0.76 -0.75 4.35 4.33 1o8cA1 LEU 286 HB2 -0.15 -0.05 0.10 -0.04 1.64 1.50 1o8cA1 LEU 286 HB3 -0.06 0.02 0.07 -0.04 1.64 1.62 1o8cA1 LEU 286 HG -0.52 0.02 -0.10 -0.04 1.64 0.99 1o8cA1 LEU 286 HD13 -0.79 0.00 0.01 -0.04 0.93 0.11 1o8cA1 LEU 286 HD23 -0.48 -0.04 -0.09 -0.04 0.89 0.24 1o8cA1 PRO 287 HA 0.07 0.14 0.39 -0.51 4.44 4.53 1o8cA1 PRO 287 HB2 0.07 -0.19 0.03 -0.04 2.28 2.14 1o8cA1 PRO 287 HB3 0.05 0.13 0.10 -0.04 2.02 2.26 1o8cA1 PRO 287 HG2 0.05 -0.10 0.08 -0.04 2.03 2.02 1o8cA1 PRO 287 HG3 0.05 0.18 0.11 -0.04 2.03 2.32 1o8cA1 PRO 287 HD2 -0.11 -0.02 0.18 -0.04 3.68 3.68 1o8cA1 PRO 287 HD3 -0.04 0.45 0.23 -0.04 3.65 4.25 1o8cA1 GLU 288 H 0.12 0.20 0.18 -0.55 8.60 8.55 1o8cA1 GLU 288 HA 0.45 0.11 0.33 -0.75 4.29 4.43 1o8cA1 GLU 288 HB2 0.15 -0.02 0.11 -0.04 2.09 2.29 1o8cA1 GLU 288 HB3 0.13 0.09 0.16 -0.04 1.99 2.33 1o8cA1 GLU 288 HG2 0.08 -0.02 0.06 -0.04 2.34 2.43 1o8cA1 GLU 288 HG3 0.09 0.00 -0.26 -0.04 2.34 2.13 1o8cA1 SER 289 H 0.10 0.12 -0.28 -0.55 8.46 7.85 1o8cA1 SER 289 HA 0.08 0.04 0.36 -0.75 4.49 4.21 1o8cA1 SER 289 HB2 0.04 0.03 0.05 -0.04 3.95 4.03 1o8cA1 SER 289 HB3 0.05 -0.00 0.07 -0.04 3.93 4.01 1o8cA1 PHE 290 H 0.14 0.50 -0.39 -0.55 8.34 8.04 1o8cA1 PHE 290 HA -0.07 0.05 0.45 -0.75 4.62 4.29 1o8cA1 PHE 290 HB2 -0.15 0.06 0.07 -0.04 3.15 3.09 1o8cA1 PHE 290 HB3 -0.41 0.12 -0.00 -0.04 3.06 2.73 1o8cA1 PHE 290 HD2 -0.36 0.04 -0.17 -0.04 7.28 6.75 1o8cA1 PHE 290 HE2 -0.09 0.01 -0.31 -0.04 7.38 6.95 1o8cA1 PHE 290 HZ -0.04 -0.02 -0.11 -0.04 7.32 7.11 1o8cA1 TYR 291 H 0.07 0.36 -0.15 -0.55 8.29 8.02 1o8cA1 TYR 291 HA -0.04 0.02 0.31 -0.75 4.56 4.10 1o8cA1 TYR 291 HB2 0.02 0.11 0.05 -0.04 3.06 3.20 1o8cA1 TYR 291 HB3 -0.01 -0.08 0.05 -0.04 2.98 2.89 1o8cA1 TYR 291 HD2 0.08 0.02 0.06 -0.04 7.15 7.27 1o8cA1 TYR 291 HE2 0.10 0.10 -0.10 -0.04 6.85 6.91 1o8cA1 THR 292 H 0.05 0.23 -0.40 -0.55 8.28 7.62 1o8cA1 THR 292 HA -0.00 0.21 1.06 -0.75 4.39 4.90 1o8cA1 THR 292 HB 0.02 -0.02 0.10 -0.04 4.32 4.37 1o8cA1 THR 292 HG23 0.05 -0.00 -0.06 -0.04 1.22 1.17 1o8cA1 GLN 293 H -0.08 0.35 0.05 -0.55 8.47 8.25 1o8cA1 GLN 293 HA 0.01 0.09 0.64 -0.75 4.36 4.35 1o8cA1 GLN 293 HB2 -0.08 0.01 0.13 -0.04 2.15 2.17 1o8cA1 GLN 293 HB3 0.00 -0.03 -0.02 -0.04 2.02 1.93 1o8cA1 GLN 293 HG2 0.01 -0.05 0.01 -0.04 2.40 2.33 1o8cA1 GLN 293 HG3 0.00 0.09 0.04 -0.04 2.39 2.49 1o8cA1 GLN 293 HE21 -0.03 0.20 -0.08 -0.04 6.97 7.01 1o8cA1 GLN 293 HE22 -0.00 -0.05 -0.19 -0.04 7.69 7.41 1o8cA1 ALA 294 H -0.33 0.43 -0.02 -0.55 8.40 7.93 1o8cA1 ALA 294 HA 0.01 0.17 0.69 -0.75 4.34 4.45 1o8cA1 ALA 294 HB3 -0.79 -0.01 0.02 -0.04 1.41 0.58 1o8cA1 ALA 295 H -0.13 0.15 -0.27 -0.55 8.40 7.60 1o8cA1 ALA 295 HA -0.07 0.29 0.85 -0.75 4.34 4.66 1o8cA1 ALA 295 HB3 -0.05 0.01 0.03 -0.04 1.41 1.36 1o8cA1 LYS 296 H -0.04 0.43 0.36 -0.55 8.42 8.62 1o8cA1 LYS 296 HA -0.02 0.12 0.71 -0.75 4.32 4.37 1o8cA1 LYS 296 HB2 -0.02 0.09 -0.08 -0.04 1.87 1.83 1o8cA1 LYS 296 HB3 -0.07 -0.10 0.11 -0.04 1.79 1.69 1o8cA1 LYS 296 HG2 -0.03 0.03 -0.07 -0.04 1.46 1.36 1o8cA1 LYS 296 HG3 0.01 0.04 0.08 -0.04 1.46 1.55 1o8cA1 LYS 296 HD2 0.18 -0.06 -0.04 -0.04 1.69 1.73 1o8cA1 LYS 296 HD3 0.16 -0.03 -0.02 -0.04 1.68 1.74 1o8cA1 LYS 296 HE2 0.00 0.10 -0.06 -0.04 2.99 2.99 1o8cA1 LYS 296 HE3 0.05 -0.02 -0.03 -0.04 2.99 2.95 1o8cA1 GLU 297 H -0.00 0.16 0.10 -0.55 8.60 8.32 1o8cA1 GLU 297 HA 0.04 0.22 0.82 -0.75 4.29 4.61 1o8cA1 GLU 297 HB2 0.08 -0.01 0.06 -0.04 2.09 2.19 1o8cA1 GLU 297 HB3 0.06 -0.01 0.10 -0.04 1.99 2.10 1o8cA1 GLU 297 HG2 0.13 0.04 -0.12 -0.04 2.34 2.35 1o8cA1 GLU 297 HG3 0.35 -0.03 -0.04 -0.04 2.34 2.59 1o8cA1 ILE 298 H -0.04 0.62 0.42 -0.55 8.25 8.70 1o8cA1 ILE 298 HA -0.09 0.13 0.68 -0.75 4.18 4.15 1o8cA1 ILE 298 HB -0.23 -0.08 0.07 -0.04 1.89 1.60 1o8cA1 ILE 298 HG12 -0.26 0.13 -0.12 -0.04 1.49 1.20 1o8cA1 ILE 298 HG13 -0.12 -0.01 -0.33 -0.04 1.21 0.71 1o8cA1 ILE 298 HG23 -0.90 0.02 -0.26 -0.04 0.93 -0.25 1o8cA1 ILE 298 HD13 -0.37 -0.03 -0.25 -0.04 0.88 0.19 1o8cA1 SER 299 H -0.03 0.09 0.11 -0.55 8.46 8.09 1o8cA1 SER 299 HA -0.04 0.33 0.81 -0.75 4.49 4.83 1o8cA1 SER 299 HB2 -0.03 0.00 0.13 -0.04 3.95 4.00 1o8cA1 SER 299 HB3 -0.02 0.08 0.07 -0.04 3.93 4.01 1o8cA1 LEU 300 H -0.05 0.33 0.14 -0.55 8.37 8.25 1o8cA1 LEU 300 HA -0.02 0.06 0.22 -0.75 4.35 3.86 1o8cA1 LEU 300 HB2 -0.05 0.16 0.09 -0.04 1.64 1.80 1o8cA1 LEU 300 HB3 -0.04 -0.05 0.10 -0.04 1.64 1.60 1o8cA1 LEU 300 HG -0.03 -0.05 -0.29 -0.04 1.64 1.23 1o8cA1 LEU 300 HD13 -0.02 0.02 -0.10 -0.04 0.93 0.78 1o8cA1 LEU 300 HD23 -0.05 0.01 -0.19 -0.04 0.89 0.63 1o8cA1 SER 301 H -0.01 0.11 -0.15 -0.55 8.46 7.87 1o8cA1 SER 301 HA -0.01 0.11 0.20 -0.75 4.49 4.05 1o8cA1 SER 301 HB2 -0.00 0.04 0.11 -0.04 3.95 4.05 1o8cA1 SER 301 HB3 -0.01 0.02 0.06 -0.04 3.93 3.95 1o8cA1 GLU 302 H 0.02 0.19 -0.46 -0.55 8.60 7.81 1o8cA1 GLU 302 HA 0.07 0.20 0.88 -0.75 4.29 4.68 1o8cA1 GLU 302 HB2 0.20 -0.01 0.17 -0.04 2.09 2.40 1o8cA1 GLU 302 HB3 0.08 0.02 0.03 -0.04 1.99 2.07 1o8cA1 GLU 302 HG2 0.02 0.00 0.01 -0.04 2.34 2.33 1o8cA1 GLU 302 HG3 0.03 0.06 -0.06 -0.04 2.34 2.33 1o8cA1 ALA 303 H 0.04 0.43 -0.30 -0.55 8.40 8.03 1o8cA1 ALA 303 HA 0.09 0.01 0.33 -0.75 4.34 4.01 1o8cA1 ALA 303 HB3 0.03 0.02 0.01 -0.04 1.41 1.43 1o8cA1 PRO 304 HA 0.03 0.02 0.49 -0.51 4.44 4.47 1o8cA1 PRO 304 HB2 0.02 0.06 -0.03 -0.04 2.28 2.29 1o8cA1 PRO 304 HB3 0.01 0.09 0.05 -0.04 2.02 2.13 1o8cA1 PRO 304 HG2 0.01 0.14 -0.03 -0.04 2.03 2.11 1o8cA1 PRO 304 HG3 0.01 0.01 -0.04 -0.04 2.03 1.98 1o8cA1 PRO 304 HD2 0.04 0.25 -0.21 -0.04 3.68 3.72 1o8cA1 PRO 304 HD3 0.03 0.10 -0.02 -0.04 3.65 3.72 1o8cA1 ASN 305 H 0.09 0.26 -0.32 -0.55 8.53 8.01 1o8cA1 ASN 305 HA -0.04 0.07 0.49 -0.75 4.76 4.52 1o8cA1 ASN 305 HB2 0.14 0.20 0.12 -0.04 2.88 3.30 1o8cA1 ASN 305 HB3 -0.20 -0.01 -0.01 -0.04 2.79 2.53 1o8cA1 ASN 305 HD21 0.03 -0.00 0.04 -0.04 7.03 7.06 1o8cA1 ASN 305 HD22 0.09 0.01 0.06 -0.04 7.74 7.86 1o8cA1 PHE 306 H 0.33 0.34 -0.21 -0.55 8.34 8.25 1o8cA1 PHE 306 HA -0.00 0.07 0.46 -0.75 4.62 4.40 1o8cA1 PHE 306 HB2 0.01 0.10 0.07 -0.04 3.15 3.28 1o8cA1 PHE 306 HB3 0.01 -0.05 0.00 -0.04 3.06 2.97 1o8cA1 PHE 306 HD2 0.00 0.11 -0.00 -0.04 7.28 7.35 1o8cA1 PHE 306 HE2 -0.00 0.01 -0.04 -0.04 7.38 7.31 1o8cA1 PHE 306 HZ 0.00 0.02 -0.04 -0.04 7.32 7.26 1o8cA1 ALA 307 H 0.10 0.47 -0.10 -0.55 8.40 8.32 1o8cA1 ALA 307 HA 0.03 -0.04 0.55 -0.75 4.34 4.13 1o8cA1 ALA 307 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 1o8cA1 GLU 308 H -0.01 0.55 -0.17 -0.55 8.60 8.43 1o8cA1 GLU 308 HA -0.03 0.03 0.42 -0.75 4.29 3.96 1o8cA1 GLU 308 HB2 -0.03 0.18 0.18 -0.04 2.09 2.38 1o8cA1 GLU 308 HB3 -0.05 0.03 -0.01 -0.04 1.99 1.92 1o8cA1 GLU 308 HG2 -0.03 -0.04 0.07 -0.04 2.34 2.30 1o8cA1 GLU 308 HG3 -0.02 0.02 0.05 -0.04 2.34 2.35 1o8cA1 ALA 309 H -0.06 0.31 -0.32 -0.55 8.40 7.79 1o8cA1 ALA 309 HA -0.05 0.07 0.27 -0.75 4.34 3.87 1o8cA1 ALA 309 HB3 -0.12 0.06 -0.03 -0.04 1.41 1.29 1o8cA1 ILE 310 H 0.01 0.50 -0.30 -0.55 8.25 7.91 1o8cA1 ILE 310 HA 0.06 -0.06 0.37 -0.75 4.18 3.80 1o8cA1 ILE 310 HB -0.01 0.18 0.19 -0.04 1.89 2.20 1o8cA1 ILE 310 HG12 0.09 -0.10 -0.03 -0.04 1.49 1.41 1o8cA1 ILE 310 HG13 0.09 0.07 0.01 -0.04 1.21 1.33 1o8cA1 ILE 310 HG23 0.03 -0.04 -0.14 -0.04 0.93 0.75 1o8cA1 ILE 310 HD13 0.07 -0.01 -0.15 -0.04 0.88 0.75 1o8cA1 ILE 311 H -0.04 0.49 -0.16 -0.55 8.25 7.98 1o8cA1 ILE 311 HA -0.05 -0.02 0.37 -0.75 4.18 3.73 1o8cA1 ILE 311 HB -0.04 0.15 0.14 -0.04 1.89 2.10 1o8cA1 ILE 311 HG12 -0.12 0.20 0.02 -0.04 1.49 1.55 1o8cA1 ILE 311 HG13 -0.10 0.00 -0.05 -0.04 1.21 1.02 1o8cA1 ILE 311 HG23 -0.02 -0.01 -0.05 -0.04 0.93 0.81 1o8cA1 ILE 311 HD13 -0.36 -0.05 -0.13 -0.04 0.88 0.30 1o8cA1 ASN 312 H -0.01 0.37 -0.40 -0.55 8.53 7.95 1o8cA1 ASN 312 HA 0.01 0.09 0.45 -0.75 4.76 4.56 1o8cA1 ASN 312 HB2 -0.02 0.07 0.04 -0.04 2.88 2.93 1o8cA1 ASN 312 HB3 -0.01 -0.05 0.08 -0.04 2.79 2.77 1o8cA1 ASN 312 HD21 -0.02 -0.05 -0.03 -0.04 7.03 6.89 1o8cA1 ASN 312 HD22 -0.03 -0.03 -0.12 -0.04 7.74 7.52 1o8cA1 ASN 313 H 0.04 0.34 -0.55 -0.55 8.53 7.82 1o8cA1 ASN 313 HA 0.05 -0.04 0.35 -0.75 4.76 4.36 1o8cA1 ASN 313 HB2 0.04 0.04 -0.10 -0.04 2.88 2.82 1o8cA1 ASN 313 HB3 0.02 0.19 -0.02 -0.04 2.79 2.94 1o8cA1 ASN 313 HD21 0.02 -0.17 0.01 -0.04 7.03 6.85 1o8cA1 ASN 313 HD22 0.03 0.06 0.04 -0.04 7.74 7.83 1o8cA1 GLN 314 H 0.01 0.58 -0.01 -0.55 8.47 8.51 1o8cA1 GLN 314 HA -0.01 0.14 0.75 -0.75 4.36 4.49 1o8cA1 GLN 314 HB2 -0.04 -0.01 -0.01 -0.04 2.15 2.06 1o8cA1 GLN 314 HB3 -0.05 -0.05 0.14 -0.04 2.02 2.02 1o8cA1 GLN 314 HG2 -0.02 -0.05 -0.02 -0.04 2.40 2.28 1o8cA1 GLN 314 HG3 -0.01 0.24 -0.38 -0.04 2.39 2.20 1o8cA1 GLN 314 HE21 -0.03 -0.03 -0.02 -0.04 6.97 6.85 1o8cA1 GLN 314 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.61 1o8cA1 ILE 315 H 0.02 0.11 -0.09 -0.55 8.25 7.75 1o8cA1 ILE 315 HA 0.02 0.21 0.79 -0.75 4.18 4.45 1o8cA1 ILE 315 HB 0.05 -0.06 -0.26 -0.04 1.89 1.57 1o8cA1 ILE 315 HG12 0.11 0.09 -0.07 -0.04 1.49 1.59 1o8cA1 ILE 315 HG13 0.13 0.00 -0.13 -0.04 1.21 1.17 1o8cA1 ILE 315 HG23 0.06 -0.01 -0.26 -0.04 0.93 0.68 1o8cA1 ILE 315 HD13 0.12 -0.00 -0.16 -0.04 0.88 0.80 1o8cA1 GLN 316 H -0.01 0.30 0.02 -0.55 8.47 8.22 1o8cA1 GLN 316 HA -0.06 0.18 0.75 -0.75 4.36 4.48 1o8cA1 GLN 316 HB2 -0.14 -0.06 -0.28 -0.04 2.15 1.64 1o8cA1 GLN 316 HB3 -0.25 0.04 0.02 -0.04 2.02 1.79 1o8cA1 GLN 316 HG2 -1.01 0.09 -0.07 -0.04 2.40 1.38 1o8cA1 GLN 316 HG3 -0.23 -0.06 0.05 -0.04 2.39 2.11 1o8cA1 GLN 316 HE21 -0.28 -0.02 -0.03 -0.04 6.97 6.60 1o8cA1 GLN 316 HE22 -0.70 0.09 -0.06 -0.04 7.69 6.98 1o8cA1 GLY 317 H 0.03 0.52 0.26 -0.55 8.43 8.69 1o8cA1 GLY 317 HA2 0.12 0.04 0.26 -0.51 4.01 3.92 1o8cA1 GLY 317 HA3 -0.03 0.26 0.54 -0.51 4.01 4.28 1o8cA1 ARG 318 H -0.03 1.00 0.40 -0.55 8.46 9.27 1o8cA1 ARG 318 HA 0.05 -0.02 0.87 -0.75 4.34 4.50 1o8cA1 ARG 318 HB2 -0.01 0.02 0.04 -0.04 1.90 1.91 1o8cA1 ARG 318 HB3 0.07 0.06 -0.01 -0.04 1.80 1.88 1o8cA1 ARG 318 HG2 0.12 -0.12 -0.25 -0.04 1.67 1.38 1o8cA1 ARG 318 HG3 0.21 0.11 -0.04 -0.04 1.67 1.90 1o8cA1 ARG 318 HD2 0.10 -0.13 0.01 -0.04 3.22 3.16 1o8cA1 ARG 318 HD3 0.14 -0.05 -0.07 -0.04 3.22 3.20 1o8cA1 THR 319 H 0.04 0.16 0.20 -0.55 8.28 8.14 1o8cA1 THR 319 HA -0.05 0.26 0.91 -0.75 4.39 4.76 1o8cA1 THR 319 HB 0.02 -0.15 0.26 -0.04 4.32 4.41 1o8cA1 THR 319 HG23 -0.22 0.01 -0.12 -0.04 1.22 0.85 1o8cA1 LEU 320 H -0.02 0.56 0.29 -0.55 8.37 8.65 1o8cA1 LEU 320 HA 0.09 0.14 0.74 -0.75 4.35 4.57 1o8cA1 LEU 320 HB2 0.03 0.02 -0.06 -0.04 1.64 1.59 1o8cA1 LEU 320 HB3 0.04 0.00 -0.03 -0.04 1.64 1.61 1o8cA1 LEU 320 HG 0.35 -0.05 -0.38 -0.04 1.64 1.53 1o8cA1 LEU 320 HD13 0.07 0.04 -0.05 -0.04 0.93 0.94 1o8cA1 LEU 320 HD23 -0.23 -0.02 -0.10 -0.04 0.89 0.51 1o8cA1 VAL 321 H 0.18 0.75 0.22 -0.55 8.24 8.85 1o8cA1 VAL 321 HA 0.05 0.27 0.87 -0.75 4.13 4.56 1o8cA1 VAL 321 HB 0.10 -0.16 -0.24 -0.04 2.12 1.77 1o8cA1 VAL 321 HG13 0.01 0.01 -0.46 -0.04 0.97 0.49 1o8cA1 VAL 321 HG23 0.02 0.01 -0.38 -0.04 0.95 0.55 1o8cA1 LYS 322 H 0.06 0.58 0.24 -0.55 8.42 8.75 1o8cA1 LYS 322 HA -0.52 0.15 0.89 -0.75 4.32 4.08 1o8cA1 LYS 322 HB2 -0.09 -0.02 0.10 -0.04 1.87 1.82 1o8cA1 LYS 322 HB3 -0.15 -0.03 0.12 -0.04 1.79 1.69 1o8cA1 LYS 322 HG2 -0.48 -0.02 -0.11 -0.04 1.46 0.80 1o8cA1 LYS 322 HG3 -1.32 0.02 0.10 -0.04 1.46 0.22 1o8cA1 LYS 322 HD2 -0.15 -0.04 -0.01 -0.04 1.69 1.46 1o8cA1 LYS 322 HD3 -0.16 -0.00 -0.05 -0.04 1.68 1.43 1o8cA1 LYS 322 HE2 -0.13 -0.03 -0.01 -0.04 2.99 2.78 1o8cA1 LYS 322 HE3 -0.27 0.11 -0.00 -0.04 2.99 2.78 1o8cA1 VAL 323 H -0.37 0.44 0.10 -0.55 8.24 7.86 1o8cA1 VAL 323 HA -0.09 -0.01 0.26 -0.75 4.13 3.54 1o8cA1 VAL 323 HB -0.12 0.06 -0.28 -0.04 2.12 1.74 1o8cA1 VAL 323 HG13 -0.06 0.06 -0.39 -0.04 0.97 0.53 1o8cA1 VAL 323 HG23 -0.00 0.03 -0.26 -0.04 0.95 0.68 1o8cA1 ASN 324 H -0.28 0.13 -0.02 -0.55 8.53 7.82 1o8cA1 ASN 324 HA -0.10 0.21 0.58 -0.75 4.76 4.70 1o8cA1 ASN 324 HB2 -0.21 -0.01 0.10 -0.04 2.88 2.71 1o8cA1 ASN 324 HB3 -0.11 0.02 0.09 -0.04 2.79 2.74 1o8cA1 ASN 324 HD21 0.04 0.10 0.03 -0.04 7.03 7.16 1o8cA1 ASN 324 HD22 -0.04 -0.03 0.04 -0.04 7.74 7.67