============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TRP 15 1.040 72.502 -24.997 61.075 -99.200 -91.000 TRP6 15 1.020 73.769 -23.599 62.474 -99.200 -91.000 TYR 28 0.840 76.322 -21.830 60.866 -99.200 -91.000 HIS 32 0.900 79.878 -27.336 60.175 -99.200 -91.000 TRP 35 1.040 82.157 -29.441 67.291 -99.200 -91.000 TRP6 35 1.020 81.971 -27.102 67.368 -99.200 -91.000 PHE 43 1.000 78.871 -24.816 80.680 -99.200 -91.000 TYR 78 0.840 78.097 -16.435 71.904 -99.200 -91.000 TYR 85 0.840 68.158 -16.497 71.129 -99.200 -91.000 HIS 88 0.900 65.941 -22.493 68.031 -99.200 -91.000 TYR 131 0.840 31.221 -23.808 82.777 -99.200 -91.000 HIS 143 0.900 -1.322 -36.862 71.393 -99.200 -91.000 TRP 154 1.040 4.565 -44.582 55.651 -99.200 -91.000 TRP6 154 1.020 2.367 -45.004 54.944 -99.200 -91.000 PHE 163 1.000 3.049 -46.337 43.932 -99.200 -91.000 PHE 171 1.000 -1.812 -40.699 55.767 -99.200 -91.000 HIS 193 0.900 7.385 -43.291 45.682 -99.200 -91.000 TRP 211 1.040 -10.329 -24.974 56.304 -99.200 -91.000 TRP6 211 1.020 -11.874 -26.717 56.597 -99.200 -91.000 HIS 215 0.900 -13.874 -23.339 57.162 -99.200 -91.000 HIS 218 0.900 -19.298 -17.979 60.131 -99.200 -91.000 TRP 248 1.040 -6.258 -24.254 68.743 -99.200 -91.000 TRP6 248 1.020 -5.940 -23.449 70.926 -99.200 -91.000 HIS 251 0.900 -9.516 -25.233 73.308 -99.200 -91.000 TYR 261 0.840 -0.370 -32.109 57.067 -99.200 -91.000 TRP 264 1.040 -6.262 -30.646 54.073 -99.200 -91.000 TRP6 264 1.020 -5.133 -28.823 55.028 -99.200 -91.000 TYR 276 0.840 3.328 -44.605 40.660 -99.200 -91.000 HIS 283 0.900 9.215 -44.932 28.893 -99.200 -91.000 HIS 284 0.900 8.169 -39.311 23.611 -99.200 -91.000 HIS 285 0.900 13.482 -40.100 27.831 -99.200 -91.000 HIS 286 0.900 11.850 -34.776 22.134 -99.200 -91.000 HIS 287 0.900 16.823 -30.689 23.391 -99.200 -91.000 HIS 288 0.900 19.501 -31.669 29.871 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l6nA12 GLY 2 H -0.01 0.03 -0.00 -0.55 8.43 7.90 1l6nA12 GLY 2 HA2 -0.01 -0.02 0.15 -0.51 4.01 3.63 1l6nA12 GLY 2 HA3 -0.01 -0.02 0.21 -0.51 4.01 3.68 1l6nA12 ALA 3 H -0.01 0.19 0.12 -0.55 8.40 8.16 1l6nA12 ALA 3 HA -0.01 0.22 0.88 -0.75 4.34 4.68 1l6nA12 ALA 3 HB3 -0.01 0.02 -0.06 -0.04 1.41 1.32 1l6nA12 ARG 4 H -0.00 0.26 0.15 -0.55 8.46 8.31 1l6nA12 ARG 4 HA -0.00 0.15 1.00 -0.75 4.34 4.73 1l6nA12 ARG 4 HB2 0.00 0.03 -0.11 -0.04 1.90 1.78 1l6nA12 ARG 4 HB3 0.00 0.01 0.05 -0.04 1.80 1.83 1l6nA12 ARG 4 HG2 0.01 -0.09 -0.01 -0.04 1.67 1.54 1l6nA12 ARG 4 HG3 0.01 0.01 -0.01 -0.04 1.67 1.64 1l6nA12 ARG 4 HD2 0.00 0.01 -0.14 -0.04 3.22 3.05 1l6nA12 ARG 4 HD3 0.01 -0.04 -0.11 -0.04 3.22 3.04 1l6nA12 ALA 5 H 0.00 0.07 0.06 -0.55 8.40 7.99 1l6nA12 ALA 5 HA 0.00 -0.05 0.31 -0.75 4.34 3.85 1l6nA12 ALA 5 HB3 0.01 0.02 -0.10 -0.04 1.41 1.29 1l6nA12 SER 6 H 0.00 0.04 0.13 -0.55 8.46 8.08 1l6nA12 SER 6 HA -0.00 0.01 0.30 -0.75 4.49 4.04 1l6nA12 SER 6 HB2 -0.00 0.03 -0.40 -0.04 3.95 3.54 1l6nA12 SER 6 HB3 -0.01 0.09 0.30 -0.04 3.93 4.27 1l6nA12 VAL 7 H -0.02 -0.07 0.01 -0.55 8.24 7.61 1l6nA12 VAL 7 HA -0.04 0.28 0.71 -0.75 4.13 4.33 1l6nA12 VAL 7 HB -0.06 -0.15 0.11 -0.04 2.12 1.98 1l6nA12 VAL 7 HG13 -0.16 0.01 -0.18 -0.04 0.97 0.61 1l6nA12 VAL 7 HG23 -0.04 0.01 -0.26 -0.04 0.95 0.61 1l6nA12 LEU 8 H -0.05 -0.01 0.13 -0.55 8.37 7.89 1l6nA12 LEU 8 HA -0.07 0.27 0.83 -0.75 4.35 4.63 1l6nA12 LEU 8 HB2 -0.05 -0.08 0.07 -0.04 1.64 1.55 1l6nA12 LEU 8 HB3 -0.02 0.00 -0.06 -0.04 1.64 1.52 1l6nA12 LEU 8 HG -0.34 -0.04 -0.15 -0.04 1.64 1.07 1l6nA12 LEU 8 HD13 -0.24 0.01 -0.08 -0.04 0.93 0.58 1l6nA12 LEU 8 HD23 -0.25 0.04 -0.11 -0.04 0.89 0.53 1l6nA12 SER 9 H -0.02 0.11 0.09 -0.55 8.46 8.09 1l6nA12 SER 9 HA 0.01 0.25 0.57 -0.75 4.49 4.56 1l6nA12 SER 9 HB2 0.01 0.14 0.13 -0.04 3.95 4.19 1l6nA12 SER 9 HB3 0.00 0.12 0.14 -0.04 3.93 4.15 1l6nA12 GLY 10 H 0.01 0.21 0.17 -0.55 8.43 8.27 1l6nA12 GLY 10 HA2 0.02 0.14 0.42 -0.51 4.01 4.08 1l6nA12 GLY 10 HA3 0.02 0.11 0.37 -0.51 4.01 4.00 1l6nA12 GLY 11 H 0.02 0.10 0.04 -0.55 8.43 8.04 1l6nA12 GLY 11 HA2 0.02 0.17 0.50 -0.51 4.01 4.20 1l6nA12 GLY 11 HA3 0.02 0.13 0.28 -0.51 4.01 3.93 1l6nA12 GLU 12 H 0.01 -0.02 -0.18 -0.55 8.60 7.87 1l6nA12 GLU 12 HA 0.01 0.22 0.36 -0.75 4.29 4.13 1l6nA12 GLU 12 HB2 -0.01 -0.16 0.12 -0.04 2.09 2.00 1l6nA12 GLU 12 HB3 -0.05 -0.01 -0.04 -0.04 1.99 1.85 1l6nA12 GLU 12 HG2 -0.04 0.18 0.04 -0.04 2.34 2.48 1l6nA12 GLU 12 HG3 -0.01 0.00 0.04 -0.04 2.34 2.33 1l6nA12 LEU 13 H 0.04 0.52 -0.45 -0.55 8.37 7.92 1l6nA12 LEU 13 HA 0.16 -0.03 0.41 -0.75 4.35 4.13 1l6nA12 LEU 13 HB2 0.05 -0.06 -0.07 -0.04 1.64 1.52 1l6nA12 LEU 13 HB3 0.06 0.19 0.10 -0.04 1.64 1.95 1l6nA12 LEU 13 HG 0.12 0.06 -0.16 -0.04 1.64 1.62 1l6nA12 LEU 13 HD13 0.31 -0.07 0.01 -0.04 0.93 1.14 1l6nA12 LEU 13 HD23 0.08 -0.02 -0.03 -0.04 0.89 0.88 1l6nA12 ASP 14 H 0.06 0.32 -0.34 -0.55 8.40 7.89 1l6nA12 ASP 14 HA 0.06 0.00 0.31 -0.75 4.63 4.25 1l6nA12 ASP 14 HB2 0.04 0.07 0.25 -0.04 2.71 3.02 1l6nA12 ASP 14 HB3 0.03 0.08 -0.02 -0.04 2.70 2.75 1l6nA12 LYS 15 H 0.07 0.27 -0.59 -0.55 8.42 7.61 1l6nA12 LYS 15 HA 0.04 0.09 0.52 -0.75 4.32 4.23 1l6nA12 LYS 15 HB2 0.04 0.05 0.14 -0.04 1.87 2.06 1l6nA12 LYS 15 HB3 0.07 -0.01 0.02 -0.04 1.79 1.82 1l6nA12 LYS 15 HG2 0.03 -0.01 0.00 -0.04 1.46 1.44 1l6nA12 LYS 15 HG3 0.02 0.01 -0.01 -0.04 1.46 1.44 1l6nA12 LYS 15 HD2 0.02 0.03 -0.08 -0.04 1.69 1.62 1l6nA12 LYS 15 HD3 0.05 -0.04 -0.09 -0.04 1.68 1.56 1l6nA12 LYS 15 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.93 1l6nA12 LYS 15 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 1l6nA12 TRP 16 H 0.24 0.39 -0.01 -0.55 7.97 8.03 1l6nA12 TRP 16 HA -0.04 0.02 0.32 -0.75 4.62 4.17 1l6nA12 TRP 16 HB2 -0.10 -0.00 0.06 -0.04 3.23 3.14 1l6nA12 TRP 16 HB3 -0.03 0.01 0.20 -0.04 3.23 3.37 1l6nA12 TRP 16 HD1 0.04 -0.05 -0.26 -0.04 7.22 6.91 1l6nA12 TRP 16 HE1 0.12 0.15 -0.27 -0.04 10.20 10.15 1l6nA12 TRP 16 HE3 -0.28 0.04 -0.15 -0.04 7.59 7.16 1l6nA12 TRP 16 HZ2 -0.01 -0.08 -0.11 -0.04 7.44 7.20 1l6nA12 TRP 16 HZ3 -0.62 -0.04 -0.02 -0.04 7.13 6.42 1l6nA12 TRP 16 HH2 -0.68 -0.04 0.01 -0.04 7.19 6.43 1l6nA12 GLU 17 H 0.18 0.60 -0.01 -0.55 8.60 8.82 1l6nA12 GLU 17 HA -0.22 0.07 0.25 -0.75 4.29 3.64 1l6nA12 GLU 17 HB2 0.10 -0.20 0.04 -0.04 2.09 2.00 1l6nA12 GLU 17 HB3 0.05 0.02 0.00 -0.04 1.99 2.03 1l6nA12 GLU 17 HG2 -0.00 -0.02 -0.14 -0.04 2.34 2.14 1l6nA12 GLU 17 HG3 -0.03 0.12 0.07 -0.04 2.34 2.46 1l6nA12 LYS 18 H 0.01 0.14 -0.77 -0.55 8.42 7.26 1l6nA12 LYS 18 HA -0.02 -0.09 0.37 -0.75 4.32 3.82 1l6nA12 LYS 18 HB2 0.02 0.03 0.36 -0.04 1.87 2.24 1l6nA12 LYS 18 HB3 0.00 -0.08 0.04 -0.04 1.79 1.72 1l6nA12 LYS 18 HG2 -0.00 -0.10 0.07 -0.04 1.46 1.38 1l6nA12 LYS 18 HG3 0.01 0.04 0.13 -0.04 1.46 1.60 1l6nA12 LYS 18 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.62 1l6nA12 LYS 18 HD3 0.01 -0.07 -0.00 -0.04 1.68 1.57 1l6nA12 LYS 18 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.92 1l6nA12 LYS 18 HE3 0.02 -0.11 -0.35 -0.04 2.99 2.52 1l6nA12 ILE 19 H -0.01 0.47 -0.07 -0.55 8.25 8.09 1l6nA12 ILE 19 HA -0.03 0.13 0.42 -0.75 4.18 3.95 1l6nA12 ILE 19 HB 0.07 0.13 0.08 -0.04 1.89 2.13 1l6nA12 ILE 19 HG12 0.06 -0.20 -0.24 -0.04 1.49 1.07 1l6nA12 ILE 19 HG13 0.03 0.05 -0.09 -0.04 1.21 1.17 1l6nA12 ILE 19 HG23 0.11 -0.07 -0.34 -0.04 0.93 0.59 1l6nA12 ILE 19 HD13 0.11 -0.00 -0.12 -0.04 0.88 0.82 1l6nA12 ARG 20 H -0.11 0.56 0.57 -0.55 8.46 8.92 1l6nA12 ARG 20 HA -0.31 0.17 1.06 -0.75 4.34 4.50 1l6nA12 ARG 20 HB2 -0.11 -0.02 0.22 -0.04 1.90 1.95 1l6nA12 ARG 20 HB3 -0.16 -0.05 -0.00 -0.04 1.80 1.55 1l6nA12 ARG 20 HG2 -0.15 0.11 -0.12 -0.04 1.67 1.46 1l6nA12 ARG 20 HG3 -0.11 0.12 0.00 -0.04 1.67 1.64 1l6nA12 ARG 20 HD2 -0.08 -0.10 -0.00 -0.04 3.22 3.00 1l6nA12 ARG 20 HD3 -0.08 0.11 -0.03 -0.04 3.22 3.18 1l6nA12 LEU 21 H -0.40 0.73 0.14 -0.55 8.37 8.29 1l6nA12 LEU 21 HA -0.61 0.05 0.48 -0.75 4.35 3.52 1l6nA12 LEU 21 HB2 -0.28 -0.11 0.02 -0.04 1.64 1.23 1l6nA12 LEU 21 HB3 -0.37 0.01 0.08 -0.04 1.64 1.32 1l6nA12 LEU 21 HG -0.38 -0.01 -0.52 -0.04 1.64 0.69 1l6nA12 LEU 21 HD13 -0.51 -0.01 -0.13 -0.04 0.93 0.23 1l6nA12 LEU 21 HD23 -1.39 0.01 -0.26 -0.04 0.89 -0.80 1l6nA12 ARG 22 H -0.18 0.13 -0.05 -0.55 8.46 7.81 1l6nA12 ARG 22 HA -0.09 0.16 0.44 -0.75 4.34 4.09 1l6nA12 ARG 22 HB2 -0.07 -0.09 -0.35 -0.04 1.90 1.35 1l6nA12 ARG 22 HB3 -0.04 -0.01 -0.00 -0.04 1.80 1.70 1l6nA12 ARG 22 HG2 -0.03 -0.02 0.09 -0.04 1.67 1.66 1l6nA12 ARG 22 HG3 -0.06 0.08 0.26 -0.04 1.67 1.91 1l6nA12 ARG 22 HD2 -0.05 0.12 0.21 -0.04 3.22 3.47 1l6nA12 ARG 22 HD3 -0.02 -0.13 0.09 -0.04 3.22 3.12 1l6nA12 PRO 23 HA -0.04 0.09 0.64 -0.51 4.44 4.62 1l6nA12 PRO 23 HB2 -0.04 0.06 0.03 -0.04 2.28 2.28 1l6nA12 PRO 23 HB3 -0.02 0.06 0.10 -0.04 2.02 2.12 1l6nA12 PRO 23 HG2 -0.05 0.05 0.11 -0.04 2.03 2.09 1l6nA12 PRO 23 HG3 -0.00 0.07 0.07 -0.04 2.03 2.13 1l6nA12 PRO 23 HD2 -0.12 -0.07 0.18 -0.04 3.68 3.62 1l6nA12 PRO 23 HD3 -0.05 0.15 0.09 -0.04 3.65 3.80 1l6nA12 GLY 24 H -0.04 0.20 0.24 -0.55 8.43 8.28 1l6nA12 GLY 24 HA2 -0.04 0.03 0.35 -0.51 4.01 3.83 1l6nA12 GLY 24 HA3 -0.06 0.15 0.69 -0.51 4.01 4.27 1l6nA12 GLY 25 H -0.06 0.39 -0.18 -0.55 8.43 8.03 1l6nA12 GLY 25 HA2 -0.04 0.05 0.27 -0.51 4.01 3.77 1l6nA12 GLY 25 HA3 -0.05 0.09 0.72 -0.51 4.01 4.26 1l6nA12 LYS 26 H -0.07 0.16 -0.06 -0.55 8.42 7.89 1l6nA12 LYS 26 HA -0.11 0.07 0.41 -0.75 4.32 3.93 1l6nA12 LYS 26 HB2 -0.07 0.04 0.12 -0.04 1.87 1.91 1l6nA12 LYS 26 HB3 -0.06 0.12 -0.16 -0.04 1.79 1.65 1l6nA12 LYS 26 HG2 -0.04 -0.01 -0.09 -0.04 1.46 1.28 1l6nA12 LYS 26 HG3 -0.05 -0.01 0.02 -0.04 1.46 1.37 1l6nA12 LYS 26 HD2 -0.05 0.03 0.09 -0.04 1.69 1.72 1l6nA12 LYS 26 HD3 -0.04 0.01 0.02 -0.04 1.68 1.62 1l6nA12 LYS 26 HE2 -0.03 0.00 0.00 -0.04 2.99 2.92 1l6nA12 LYS 26 HE3 -0.04 -0.02 -0.00 -0.04 2.99 2.89 1l6nA12 LYS 27 H -0.13 0.03 -0.06 -0.55 8.42 7.71 1l6nA12 LYS 27 HA -0.08 0.22 0.69 -0.75 4.32 4.40 1l6nA12 LYS 27 HB2 -0.08 -0.04 0.03 -0.04 1.87 1.74 1l6nA12 LYS 27 HB3 -0.05 0.07 0.14 -0.04 1.79 1.92 1l6nA12 LYS 27 HG2 -0.03 0.04 0.05 -0.04 1.46 1.48 1l6nA12 LYS 27 HG3 -0.05 0.05 -0.03 -0.04 1.46 1.39 1l6nA12 LYS 27 HD2 -0.05 -0.06 -0.06 -0.04 1.69 1.47 1l6nA12 LYS 27 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.64 1l6nA12 LYS 27 HE2 -0.03 0.04 -0.02 -0.04 2.99 2.94 1l6nA12 LYS 27 HE3 -0.04 -0.09 -0.03 -0.04 2.99 2.79 1l6nA12 GLN 28 H -0.08 0.13 0.19 -0.55 8.47 8.17 1l6nA12 GLN 28 HA -0.26 0.21 1.13 -0.75 4.36 4.68 1l6nA12 GLN 28 HB2 -0.07 -0.18 0.13 -0.04 2.15 1.99 1l6nA12 GLN 28 HB3 -0.09 0.22 0.08 -0.04 2.02 2.19 1l6nA12 GLN 28 HG2 -0.09 0.41 0.08 -0.04 2.40 2.75 1l6nA12 GLN 28 HG3 -0.13 -0.05 -0.03 -0.04 2.39 2.13 1l6nA12 GLN 28 HE21 -0.05 0.19 0.04 -0.04 6.97 7.10 1l6nA12 GLN 28 HE22 -0.04 -0.10 0.01 -0.04 7.69 7.52 1l6nA12 TYR 29 H -0.38 0.69 0.22 -0.55 8.29 8.26 1l6nA12 TYR 29 HA -0.20 -0.10 0.36 -0.75 4.56 3.87 1l6nA12 TYR 29 HB2 -1.05 0.49 -0.02 -0.04 3.06 2.44 1l6nA12 TYR 29 HB3 -2.47 -0.17 -0.28 -0.04 2.98 0.03 1l6nA12 TYR 29 HD2 -0.55 0.11 -0.08 -0.04 7.15 6.59 1l6nA12 TYR 29 HE2 -0.10 -0.04 -0.13 -0.04 6.85 6.54 1l6nA12 LYS 30 H 0.59 0.12 0.22 -0.55 8.42 8.80 1l6nA12 LYS 30 HA 0.24 0.26 0.75 -0.75 4.32 4.82 1l6nA12 LYS 30 HB2 0.10 -0.06 0.17 -0.04 1.87 2.04 1l6nA12 LYS 30 HB3 0.10 0.29 -0.12 -0.04 1.79 2.02 1l6nA12 LYS 30 HG2 0.10 -0.19 0.10 -0.04 1.46 1.43 1l6nA12 LYS 30 HG3 -0.06 -0.16 0.01 -0.04 1.46 1.21 1l6nA12 LYS 30 HD2 -0.04 0.09 -0.00 -0.04 1.69 1.69 1l6nA12 LYS 30 HD3 0.07 0.16 0.00 -0.04 1.68 1.87 1l6nA12 LYS 30 HE2 -0.53 0.07 -0.02 -0.04 2.99 2.47 1l6nA12 LYS 30 HE3 -0.83 -0.13 -0.05 -0.04 2.99 1.94 1l6nA12 LEU 31 H 0.20 0.28 0.17 -0.55 8.37 8.48 1l6nA12 LEU 31 HA 0.18 0.10 0.44 -0.75 4.35 4.32 1l6nA12 LEU 31 HB2 0.11 0.06 0.18 -0.04 1.64 1.96 1l6nA12 LEU 31 HB3 0.07 0.05 0.01 -0.04 1.64 1.74 1l6nA12 LEU 31 HG 0.03 -0.05 0.10 -0.04 1.64 1.67 1l6nA12 LEU 31 HD13 0.08 0.01 0.01 -0.04 0.93 0.99 1l6nA12 LEU 31 HD23 0.05 0.02 0.05 -0.04 0.89 0.97 1l6nA12 LYS 32 H 0.10 0.11 -0.24 -0.55 8.42 7.84 1l6nA12 LYS 32 HA 0.07 0.11 0.42 -0.75 4.32 4.16 1l6nA12 LYS 32 HB2 -0.02 -0.01 0.09 -0.04 1.87 1.89 1l6nA12 LYS 32 HB3 -0.14 0.07 -0.04 -0.04 1.79 1.64 1l6nA12 LYS 32 HG2 0.02 0.01 0.05 -0.04 1.46 1.50 1l6nA12 LYS 32 HG3 0.01 0.01 0.03 -0.04 1.46 1.46 1l6nA12 LYS 32 HD2 -0.04 0.02 0.00 -0.04 1.69 1.63 1l6nA12 LYS 32 HD3 -0.08 0.02 -0.03 -0.04 1.68 1.55 1l6nA12 LYS 32 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1l6nA12 LYS 32 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.97 1l6nA12 HIS 33 H 0.20 0.13 -0.25 -0.55 8.41 7.95 1l6nA12 HIS 33 HA 0.26 0.10 0.40 -0.75 4.63 4.63 1l6nA12 HIS 33 HB2 0.52 0.02 0.18 -0.04 3.26 3.95 1l6nA12 HIS 33 HB3 0.52 0.04 0.00 -0.04 3.20 3.72 1l6nA12 HIS 33 HD2 -0.11 0.01 -0.01 -0.04 6.97 6.82 1l6nA12 HIS 33 HE1 -0.04 0.07 -0.04 -0.04 7.75 7.69 1l6nA12 ILE 34 H 0.34 0.27 -0.30 -0.55 8.25 8.01 1l6nA12 ILE 34 HA 0.02 0.07 0.42 -0.75 4.18 3.93 1l6nA12 ILE 34 HB -0.02 0.10 0.20 -0.04 1.89 2.12 1l6nA12 ILE 34 HG12 -1.03 0.02 -0.05 -0.04 1.49 0.40 1l6nA12 ILE 34 HG13 -0.07 0.10 -0.04 -0.04 1.21 1.16 1l6nA12 ILE 34 HG23 -0.21 -0.02 -0.13 -0.04 0.93 0.54 1l6nA12 ILE 34 HD13 -1.03 -0.00 -0.08 -0.04 0.88 -0.27 1l6nA12 VAL 35 H 0.12 0.61 -0.03 -0.55 8.24 8.38 1l6nA12 VAL 35 HA 0.03 0.00 0.35 -0.75 4.13 3.76 1l6nA12 VAL 35 HB 0.11 0.14 0.21 -0.04 2.12 2.53 1l6nA12 VAL 35 HG13 0.08 0.00 -0.11 -0.04 0.97 0.91 1l6nA12 VAL 35 HG23 0.04 -0.03 0.04 -0.04 0.95 0.96 1l6nA12 TRP 36 H 0.35 0.39 -0.39 -0.55 7.97 7.77 1l6nA12 TRP 36 HA 0.04 0.03 0.40 -0.75 4.62 4.34 1l6nA12 TRP 36 HB2 0.08 -0.01 0.08 -0.04 3.23 3.34 1l6nA12 TRP 36 HB3 0.14 0.16 0.15 -0.04 3.23 3.64 1l6nA12 TRP 36 HD1 0.06 0.00 0.00 -0.04 7.22 7.24 1l6nA12 TRP 36 HE1 0.05 -0.00 -0.04 -0.04 10.20 10.17 1l6nA12 TRP 36 HE3 0.16 0.20 -0.02 -0.04 7.59 7.89 1l6nA12 TRP 36 HZ2 0.05 -0.03 -0.08 -0.04 7.44 7.35 1l6nA12 TRP 36 HZ3 0.12 0.02 -0.13 -0.04 7.13 7.09 1l6nA12 TRP 36 HH2 0.07 -0.01 -0.17 -0.04 7.19 7.04 1l6nA12 ALA 37 H 0.26 0.39 -0.19 -0.55 8.40 8.31 1l6nA12 ALA 37 HA -0.51 -0.01 0.43 -0.75 4.34 3.50 1l6nA12 ALA 37 HB3 0.00 0.01 0.14 -0.04 1.41 1.52 1l6nA12 SER 38 H -0.06 0.68 -0.01 -0.55 8.46 8.52 1l6nA12 SER 38 HA -0.10 -0.01 0.37 -0.75 4.49 4.00 1l6nA12 SER 38 HB2 -0.05 -0.04 0.09 -0.04 3.95 3.90 1l6nA12 SER 38 HB3 -0.06 -0.00 0.06 -0.04 3.93 3.89 1l6nA12 ARG 39 H -0.11 0.47 -0.40 -0.55 8.46 7.86 1l6nA12 ARG 39 HA -0.06 -0.00 0.40 -0.75 4.34 3.92 1l6nA12 ARG 39 HB2 -0.04 0.10 0.20 -0.04 1.90 2.13 1l6nA12 ARG 39 HB3 -0.18 0.06 0.05 -0.04 1.80 1.69 1l6nA12 ARG 39 HG2 -0.02 -0.03 0.03 -0.04 1.67 1.61 1l6nA12 ARG 39 HG3 -0.00 -0.03 0.05 -0.04 1.67 1.65 1l6nA12 ARG 39 HD2 0.08 0.00 -0.01 -0.04 3.22 3.26 1l6nA12 ARG 39 HD3 0.05 -0.01 -0.01 -0.04 3.22 3.21 1l6nA12 GLU 40 H -0.40 0.50 -0.16 -0.55 8.60 8.00 1l6nA12 GLU 40 HA -0.21 0.01 0.42 -0.75 4.29 3.76 1l6nA12 GLU 40 HB2 -0.72 0.10 0.19 -0.04 2.09 1.61 1l6nA12 GLU 40 HB3 -0.33 0.02 -0.01 -0.04 1.99 1.62 1l6nA12 GLU 40 HG2 -0.28 -0.05 -0.00 -0.04 2.34 1.97 1l6nA12 GLU 40 HG3 -0.19 -0.01 0.06 -0.04 2.34 2.16 1l6nA12 LEU 41 H -0.15 0.36 -0.31 -0.55 8.37 7.72 1l6nA12 LEU 41 HA -0.02 0.02 0.34 -0.75 4.35 3.94 1l6nA12 LEU 41 HB2 -0.06 0.21 0.14 -0.04 1.64 1.90 1l6nA12 LEU 41 HB3 -0.02 -0.01 -0.13 -0.04 1.64 1.44 1l6nA12 LEU 41 HG -0.13 0.17 -0.01 -0.04 1.64 1.63 1l6nA12 LEU 41 HD13 -0.08 -0.03 -0.06 -0.04 0.93 0.72 1l6nA12 LEU 41 HD23 -0.08 -0.01 -0.09 -0.04 0.89 0.67 1l6nA12 GLU 42 H -0.05 0.43 -0.12 -0.55 8.60 8.31 1l6nA12 GLU 42 HA -0.01 0.12 0.42 -0.75 4.29 4.08 1l6nA12 GLU 42 HB2 -0.03 0.02 0.17 -0.04 2.09 2.21 1l6nA12 GLU 42 HB3 -0.02 0.08 0.07 -0.04 1.99 2.08 1l6nA12 GLU 42 HG2 -0.01 -0.00 0.10 -0.04 2.34 2.38 1l6nA12 GLU 42 HG3 -0.01 -0.05 0.05 -0.04 2.34 2.29 1l6nA12 ARG 43 H -0.02 0.35 -0.34 -0.55 8.46 7.89 1l6nA12 ARG 43 HA 0.01 0.00 0.38 -0.75 4.34 3.98 1l6nA12 ARG 43 HB2 -0.03 0.08 0.21 -0.04 1.90 2.12 1l6nA12 ARG 43 HB3 0.03 -0.01 -0.03 -0.04 1.80 1.74 1l6nA12 ARG 43 HG2 0.01 -0.05 0.02 -0.04 1.67 1.62 1l6nA12 ARG 43 HG3 0.01 -0.02 0.07 -0.04 1.67 1.69 1l6nA12 ARG 43 HD2 -0.00 -0.05 -0.01 -0.04 3.22 3.11 1l6nA12 ARG 43 HD3 -0.05 0.24 -0.01 -0.04 3.22 3.36 1l6nA12 PHE 44 H 0.14 0.41 -0.28 -0.55 8.34 8.06 1l6nA12 PHE 44 HA -0.03 0.04 0.47 -0.75 4.62 4.35 1l6nA12 PHE 44 HB2 -0.05 -0.01 0.09 -0.04 3.15 3.14 1l6nA12 PHE 44 HB3 -0.05 0.08 0.01 -0.04 3.06 3.06 1l6nA12 PHE 44 HD2 -0.03 -0.02 -0.03 -0.04 7.28 7.16 1l6nA12 PHE 44 HE2 -0.02 -0.01 -0.00 -0.04 7.38 7.31 1l6nA12 PHE 44 HZ -0.01 0.00 0.03 -0.04 7.32 7.30 1l6nA12 ALA 45 H 0.02 0.41 -0.78 -0.55 8.40 7.50 1l6nA12 ALA 45 HA -0.04 0.06 0.31 -0.75 4.34 3.91 1l6nA12 ALA 45 HB3 -0.13 0.01 0.06 -0.04 1.41 1.31 1l6nA12 VAL 46 H 0.02 0.36 -0.01 -0.55 8.24 8.05 1l6nA12 VAL 46 HA -0.02 0.16 0.87 -0.75 4.13 4.39 1l6nA12 VAL 46 HB 0.14 0.10 -0.26 -0.04 2.12 2.06 1l6nA12 VAL 46 HG13 0.08 -0.03 -0.19 -0.04 0.97 0.78 1l6nA12 VAL 46 HG23 0.04 -0.02 -0.02 -0.04 0.95 0.91 1l6nA12 ASN 47 H -0.01 0.14 0.09 -0.55 8.53 8.20 1l6nA12 ASN 47 HA -0.02 0.17 0.41 -0.75 4.76 4.58 1l6nA12 ASN 47 HB2 -0.02 0.09 0.13 -0.04 2.88 3.04 1l6nA12 ASN 47 HB3 -0.02 -0.15 -0.01 -0.04 2.79 2.56 1l6nA12 ASN 47 HD21 -0.02 -0.13 -0.04 -0.04 7.03 6.80 1l6nA12 ASN 47 HD22 -0.02 0.08 0.00 -0.04 7.74 7.77 1l6nA12 PRO 48 HA -0.03 0.15 0.53 -0.51 4.44 4.57 1l6nA12 PRO 48 HB2 -0.03 0.02 0.03 -0.04 2.28 2.26 1l6nA12 PRO 48 HB3 -0.03 0.12 0.12 -0.04 2.02 2.19 1l6nA12 PRO 48 HG2 -0.02 -0.08 0.11 -0.04 2.03 2.01 1l6nA12 PRO 48 HG3 -0.02 0.12 0.12 -0.04 2.03 2.21 1l6nA12 PRO 48 HD2 -0.02 0.04 0.24 -0.04 3.68 3.90 1l6nA12 PRO 48 HD3 -0.02 0.29 0.27 -0.04 3.65 4.14 1l6nA12 GLY 49 H -0.02 0.18 -0.20 -0.55 8.43 7.84 1l6nA12 GLY 49 HA2 -0.02 0.13 0.35 -0.51 4.01 3.96 1l6nA12 GLY 49 HA3 -0.02 0.10 0.23 -0.51 4.01 3.81 1l6nA12 LEU 50 H -0.03 0.29 -0.77 -0.55 8.37 7.32 1l6nA12 LEU 50 HA -0.04 0.05 0.48 -0.75 4.35 4.08 1l6nA12 LEU 50 HB2 -0.03 0.14 -0.06 -0.04 1.64 1.65 1l6nA12 LEU 50 HB3 -0.04 -0.04 0.02 -0.04 1.64 1.55 1l6nA12 LEU 50 HG -0.02 0.09 -0.01 -0.04 1.64 1.66 1l6nA12 LEU 50 HD13 -0.01 -0.00 0.00 -0.04 0.93 0.88 1l6nA12 LEU 50 HD23 -0.02 -0.03 -0.10 -0.04 0.89 0.69 1l6nA12 LEU 51 H -0.04 0.40 -0.24 -0.55 8.37 7.94 1l6nA12 LEU 51 HA -0.04 0.08 0.45 -0.75 4.35 4.08 1l6nA12 LEU 51 HB2 -0.07 -0.03 0.01 -0.04 1.64 1.51 1l6nA12 LEU 51 HB3 -0.06 0.18 0.09 -0.04 1.64 1.81 1l6nA12 LEU 51 HG -0.09 0.03 -0.09 -0.04 1.64 1.45 1l6nA12 LEU 51 HD13 -0.14 -0.01 -0.04 -0.04 0.93 0.71 1l6nA12 LEU 51 HD23 -0.10 -0.02 -0.07 -0.04 0.89 0.66 1l6nA12 GLU 52 H -0.03 0.09 -0.62 -0.55 8.60 7.49 1l6nA12 GLU 52 HA -0.01 0.14 0.51 -0.75 4.29 4.18 1l6nA12 GLU 52 HB2 -0.02 -0.11 0.09 -0.04 2.09 2.00 1l6nA12 GLU 52 HB3 -0.02 0.03 -0.00 -0.04 1.99 1.96 1l6nA12 GLU 52 HG2 -0.01 0.13 0.20 -0.04 2.34 2.62 1l6nA12 GLU 52 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 1l6nA12 THR 53 H -0.06 0.22 -0.41 -0.55 8.28 7.48 1l6nA12 THR 53 HA -0.11 0.22 0.89 -0.75 4.39 4.65 1l6nA12 THR 53 HB -0.08 -0.03 0.11 -0.04 4.32 4.28 1l6nA12 THR 53 HG23 -0.04 0.05 -0.27 -0.04 1.22 0.93 1l6nA12 SER 54 H -0.39 0.23 0.15 -0.55 8.46 7.90 1l6nA12 SER 54 HA -0.83 0.12 0.42 -0.75 4.49 3.45 1l6nA12 SER 54 HB2 -0.63 0.06 0.13 -0.04 3.95 3.47 1l6nA12 SER 54 HB3 -0.19 0.02 0.06 -0.04 3.93 3.78 1l6nA12 GLU 55 H -0.13 0.08 -0.16 -0.55 8.60 7.85 1l6nA12 GLU 55 HA -0.01 0.13 0.39 -0.75 4.29 4.03 1l6nA12 GLU 55 HB2 -0.03 0.07 0.01 -0.04 2.09 2.10 1l6nA12 GLU 55 HB3 -0.04 0.03 0.07 -0.04 1.99 2.02 1l6nA12 GLU 55 HG2 -0.07 -0.12 0.02 -0.04 2.34 2.13 1l6nA12 GLU 55 HG3 -0.05 0.06 -0.13 -0.04 2.34 2.18 1l6nA12 GLY 56 H -0.08 0.13 -0.28 -0.55 8.43 7.65 1l6nA12 GLY 56 HA2 -0.04 0.05 0.45 -0.51 4.01 3.96 1l6nA12 GLY 56 HA3 -0.05 0.04 0.44 -0.51 4.01 3.92 1l6nA12 CYS 57 H -0.09 0.47 -0.08 -0.55 8.50 8.25 1l6nA12 CYS 57 HA -0.07 -0.02 0.34 -0.75 4.58 4.08 1l6nA12 CYS 57 HB2 -0.03 0.08 0.16 -0.04 2.97 3.14 1l6nA12 CYS 57 HB3 0.06 -0.01 -0.03 -0.04 2.97 2.95 1l6nA12 ARG 58 H -0.04 0.67 -0.17 -0.55 8.46 8.37 1l6nA12 ARG 58 HA -0.55 -0.01 0.32 -0.75 4.34 3.35 1l6nA12 ARG 58 HB2 0.14 0.14 0.13 -0.04 1.90 2.27 1l6nA12 ARG 58 HB3 -0.04 0.10 0.02 -0.04 1.80 1.84 1l6nA12 ARG 58 HG2 -0.55 -0.05 0.05 -0.04 1.67 1.08 1l6nA12 ARG 58 HG3 0.19 -0.01 -0.01 -0.04 1.67 1.80 1l6nA12 ARG 58 HD2 0.02 -0.00 -0.05 -0.04 3.22 3.14 1l6nA12 ARG 58 HD3 -0.05 0.05 -0.19 -0.04 3.22 2.99 1l6nA12 GLN 59 H -0.08 0.29 -0.52 -0.55 8.47 7.62 1l6nA12 GLN 59 HA -0.05 0.06 0.43 -0.75 4.36 4.03 1l6nA12 GLN 59 HB2 -0.04 0.08 0.20 -0.04 2.15 2.35 1l6nA12 GLN 59 HB3 -0.02 -0.03 -0.03 -0.04 2.02 1.90 1l6nA12 GLN 59 HG2 -0.03 -0.03 0.00 -0.04 2.40 2.31 1l6nA12 GLN 59 HG3 -0.03 0.03 0.01 -0.04 2.39 2.37 1l6nA12 GLN 59 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.89 1l6nA12 GLN 59 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.62 1l6nA12 ILE 60 H -0.09 0.41 -0.24 -0.55 8.25 7.78 1l6nA12 ILE 60 HA -0.03 0.10 0.42 -0.75 4.18 3.92 1l6nA12 ILE 60 HB -0.09 0.08 0.19 -0.04 1.89 2.03 1l6nA12 ILE 60 HG12 -0.04 -0.04 -0.08 -0.04 1.49 1.30 1l6nA12 ILE 60 HG13 0.01 0.02 -0.06 -0.04 1.21 1.14 1l6nA12 ILE 60 HG23 -0.13 -0.03 -0.17 -0.04 0.93 0.55 1l6nA12 ILE 60 HD13 -0.04 -0.02 -0.13 -0.04 0.88 0.66 1l6nA12 LEU 61 H -0.18 0.52 0.09 -0.55 8.37 8.24 1l6nA12 LEU 61 HA -0.23 -0.05 0.27 -0.75 4.35 3.59 1l6nA12 LEU 61 HB2 -0.33 -0.02 -0.00 -0.04 1.64 1.25 1l6nA12 LEU 61 HB3 -0.39 0.08 -0.03 -0.04 1.64 1.27 1l6nA12 LEU 61 HG -0.44 -0.02 -0.08 -0.04 1.64 1.06 1l6nA12 LEU 61 HD13 -1.36 -0.05 -0.07 -0.04 0.93 -0.59 1l6nA12 LEU 61 HD23 -0.33 -0.00 -0.11 -0.04 0.89 0.40 1l6nA12 GLY 62 H -0.16 0.33 -0.80 -0.55 8.43 7.26 1l6nA12 GLY 62 HA2 -0.07 -0.04 0.39 -0.51 4.01 3.79 1l6nA12 GLY 62 HA3 -0.08 0.16 0.28 -0.51 4.01 3.86 1l6nA12 GLN 63 H -0.03 0.56 -0.08 -0.55 8.47 8.37 1l6nA12 GLN 63 HA 0.02 0.09 0.79 -0.75 4.36 4.50 1l6nA12 GLN 63 HB2 0.04 0.23 0.22 -0.04 2.15 2.59 1l6nA12 GLN 63 HB3 0.10 -0.07 0.21 -0.04 2.02 2.23 1l6nA12 GLN 63 HG2 0.06 -0.05 0.07 -0.04 2.40 2.44 1l6nA12 GLN 63 HG3 0.02 -0.00 -0.01 -0.04 2.39 2.36 1l6nA12 GLN 63 HE21 0.00 -0.02 -0.05 -0.04 6.97 6.87 1l6nA12 GLN 63 HE22 0.00 -0.04 0.01 -0.04 7.69 7.62 1l6nA12 LEU 64 H -0.01 0.33 -0.72 -0.55 8.37 7.43 1l6nA12 LEU 64 HA -0.11 0.12 0.80 -0.75 4.35 4.41 1l6nA12 LEU 64 HB2 -0.10 0.08 -0.40 -0.04 1.64 1.18 1l6nA12 LEU 64 HB3 0.07 0.06 -0.01 -0.04 1.64 1.72 1l6nA12 LEU 64 HG 0.09 -0.06 -0.09 -0.04 1.64 1.54 1l6nA12 LEU 64 HD13 -0.28 0.02 -0.11 -0.04 0.93 0.52 1l6nA12 LEU 64 HD23 0.00 -0.02 -0.11 -0.04 0.89 0.73 1l6nA12 GLN 65 H 0.09 0.39 -0.00 -0.55 8.47 8.39 1l6nA12 GLN 65 HA 0.03 -0.01 0.36 -0.75 4.36 3.99 1l6nA12 GLN 65 HB2 0.11 0.13 0.18 -0.04 2.15 2.53 1l6nA12 GLN 65 HB3 0.03 0.07 0.08 -0.04 2.02 2.16 1l6nA12 GLN 65 HG2 0.02 -0.05 0.06 -0.04 2.40 2.39 1l6nA12 GLN 65 HG3 0.03 0.02 0.02 -0.04 2.39 2.41 1l6nA12 GLN 65 HE21 -0.13 -0.02 0.05 -0.04 6.97 6.84 1l6nA12 GLN 65 HE22 -0.07 -0.03 0.02 -0.04 7.69 7.58 1l6nA12 PRO 66 HA -0.00 0.10 0.52 -0.51 4.44 4.54 1l6nA12 PRO 66 HB2 0.02 0.06 -0.09 -0.04 2.28 2.24 1l6nA12 PRO 66 HB3 0.01 0.03 0.04 -0.04 2.02 2.06 1l6nA12 PRO 66 HG2 0.03 0.16 -0.06 -0.04 2.03 2.12 1l6nA12 PRO 66 HG3 0.02 0.08 0.03 -0.04 2.03 2.12 1l6nA12 PRO 66 HD2 0.02 -0.04 -0.84 -0.04 3.68 2.78 1l6nA12 PRO 66 HD3 0.02 0.24 0.08 -0.04 3.65 3.95 1l6nA12 SER 67 H -0.01 0.25 -0.36 -0.55 8.46 7.79 1l6nA12 SER 67 HA 0.01 0.08 0.34 -0.75 4.49 4.17 1l6nA12 SER 67 HB2 -0.18 0.03 0.07 -0.04 3.95 3.83 1l6nA12 SER 67 HB3 -0.16 -0.04 0.07 -0.04 3.93 3.76 1l6nA12 LEU 68 H -0.04 0.29 -0.84 -0.55 8.37 7.24 1l6nA12 LEU 68 HA -0.05 -0.03 0.46 -0.75 4.35 3.98 1l6nA12 LEU 68 HB2 -0.11 0.38 0.17 -0.04 1.64 2.04 1l6nA12 LEU 68 HB3 -0.15 -0.07 -0.02 -0.04 1.64 1.35 1l6nA12 LEU 68 HG -0.00 0.19 -0.17 -0.04 1.64 1.62 1l6nA12 LEU 68 HD13 -0.97 -0.02 -0.03 -0.04 0.93 -0.13 1l6nA12 LEU 68 HD23 -0.01 -0.04 -0.04 -0.04 0.89 0.76 1l6nA12 GLN 69 H -0.03 0.37 -0.13 -0.55 8.47 8.13 1l6nA12 GLN 69 HA -0.03 0.05 0.44 -0.75 4.36 4.07 1l6nA12 GLN 69 HB2 -0.02 -0.04 0.12 -0.04 2.15 2.17 1l6nA12 GLN 69 HB3 -0.03 0.00 0.12 -0.04 2.02 2.07 1l6nA12 GLN 69 HG2 -0.01 0.27 -0.07 -0.04 2.40 2.56 1l6nA12 GLN 69 HG3 -0.00 -0.06 -0.14 -0.04 2.39 2.15 1l6nA12 GLN 69 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.90 1l6nA12 GLN 69 HE22 -0.00 -0.03 0.00 -0.04 7.69 7.62 1l6nA12 THR 70 H -0.01 0.05 -0.93 -0.55 8.28 6.84 1l6nA12 THR 70 HA 0.01 0.16 0.81 -0.75 4.39 4.62 1l6nA12 THR 70 HB 0.01 0.01 -0.11 -0.04 4.32 4.19 1l6nA12 THR 70 HG23 0.04 0.05 -0.07 -0.04 1.22 1.19 1l6nA12 GLY 71 H -0.01 0.06 -0.30 -0.55 8.43 7.63 1l6nA12 GLY 71 HA2 0.00 0.08 0.59 -0.51 4.01 4.18 1l6nA12 GLY 71 HA3 -0.01 -0.07 0.44 -0.51 4.01 3.85 1l6nA12 SER 72 H 0.01 0.27 0.22 -0.55 8.46 8.42 1l6nA12 SER 72 HA 0.01 0.19 0.27 -0.75 4.49 4.20 1l6nA12 SER 72 HB2 0.03 -0.21 0.24 -0.04 3.95 3.98 1l6nA12 SER 72 HB3 0.03 0.44 0.38 -0.04 3.93 4.73 1l6nA12 GLU 73 H 0.03 0.24 0.17 -0.55 8.60 8.50 1l6nA12 GLU 73 HA 0.03 0.15 0.46 -0.75 4.29 4.17 1l6nA12 GLU 73 HB2 0.03 -0.00 0.17 -0.04 2.09 2.24 1l6nA12 GLU 73 HB3 0.03 0.04 0.01 -0.04 1.99 2.03 1l6nA12 GLU 73 HG2 0.01 0.03 0.05 -0.04 2.34 2.39 1l6nA12 GLU 73 HG3 0.02 0.04 0.07 -0.04 2.34 2.43 1l6nA12 GLU 74 H 0.07 0.12 -0.07 -0.55 8.60 8.17 1l6nA12 GLU 74 HA 0.16 0.14 0.48 -0.75 4.29 4.31 1l6nA12 GLU 74 HB2 0.11 -0.00 0.10 -0.04 2.09 2.26 1l6nA12 GLU 74 HB3 0.20 0.08 -0.08 -0.04 1.99 2.15 1l6nA12 GLU 74 HG2 0.27 0.04 -0.01 -0.04 2.34 2.60 1l6nA12 GLU 74 HG3 0.12 -0.01 0.02 -0.04 2.34 2.43 1l6nA12 LEU 75 H 0.08 0.07 -0.23 -0.55 8.37 7.74 1l6nA12 LEU 75 HA 0.04 0.09 0.38 -0.75 4.35 4.11 1l6nA12 LEU 75 HB2 0.02 0.05 0.01 -0.04 1.64 1.68 1l6nA12 LEU 75 HB3 0.01 -0.10 0.09 -0.04 1.64 1.60 1l6nA12 LEU 75 HG -0.08 -0.01 0.02 -0.04 1.64 1.54 1l6nA12 LEU 75 HD13 -0.05 0.07 0.00 -0.04 0.93 0.90 1l6nA12 LEU 75 HD23 -0.05 0.01 -0.22 -0.04 0.89 0.59 1l6nA12 ARG 76 H 0.06 0.47 -0.39 -0.55 8.46 8.05 1l6nA12 ARG 76 HA 0.03 0.05 0.41 -0.75 4.34 4.07 1l6nA12 ARG 76 HB2 0.00 0.15 0.15 -0.04 1.90 2.16 1l6nA12 ARG 76 HB3 0.04 0.14 0.16 -0.04 1.80 2.10 1l6nA12 ARG 76 HG2 0.01 -0.03 -0.11 -0.04 1.67 1.50 1l6nA12 ARG 76 HG3 -0.05 -0.08 0.05 -0.04 1.67 1.55 1l6nA12 ARG 76 HD2 -0.06 0.07 -0.02 -0.04 3.22 3.18 1l6nA12 ARG 76 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1l6nA12 SER 77 H 0.16 0.38 -0.28 -0.55 8.46 8.17 1l6nA12 SER 77 HA 0.18 0.00 0.42 -0.75 4.49 4.34 1l6nA12 SER 77 HB2 0.20 0.14 0.22 -0.04 3.95 4.48 1l6nA12 SER 77 HB3 0.32 -0.01 -0.04 -0.04 3.93 4.16 1l6nA12 LEU 78 H 0.26 0.34 -0.41 -0.55 8.37 8.01 1l6nA12 LEU 78 HA 0.26 0.01 0.42 -0.75 4.35 4.28 1l6nA12 LEU 78 HB2 -0.39 -0.02 0.08 -0.04 1.64 1.27 1l6nA12 LEU 78 HB3 -0.03 0.26 0.20 -0.04 1.64 2.03 1l6nA12 LEU 78 HG -0.30 0.01 -0.03 -0.04 1.64 1.29 1l6nA12 LEU 78 HD13 -0.10 0.01 -0.34 -0.04 0.93 0.46 1l6nA12 LEU 78 HD23 -0.28 -0.00 0.06 -0.04 0.89 0.62 1l6nA12 TYR 79 H 0.21 0.44 -0.21 -0.55 8.29 8.18 1l6nA12 TYR 79 HA -0.02 0.02 0.38 -0.75 4.56 4.18 1l6nA12 TYR 79 HB2 -0.03 0.05 0.05 -0.04 3.06 3.09 1l6nA12 TYR 79 HB3 0.02 0.30 0.19 -0.04 2.98 3.46 1l6nA12 TYR 79 HD2 -0.00 0.02 -0.39 -0.04 7.15 6.73 1l6nA12 TYR 79 HE2 -0.00 0.02 -0.08 -0.04 6.85 6.75 1l6nA12 ASN 80 H 0.33 0.44 -0.21 -0.55 8.53 8.55 1l6nA12 ASN 80 HA 0.33 0.02 0.33 -0.75 4.76 4.69 1l6nA12 ASN 80 HB2 0.22 -0.08 0.06 -0.04 2.88 3.04 1l6nA12 ASN 80 HB3 0.23 0.10 0.14 -0.04 2.79 3.22 1l6nA12 ASN 80 HD21 0.20 -0.12 0.19 -0.04 7.03 7.26 1l6nA12 ASN 80 HD22 0.22 -0.10 0.01 -0.04 7.74 7.84 1l6nA12 THR 81 H 0.25 0.39 -0.53 -0.55 8.28 7.83 1l6nA12 THR 81 HA 0.40 0.01 0.46 -0.75 4.39 4.50 1l6nA12 THR 81 HB 0.20 0.27 0.20 -0.04 4.32 4.96 1l6nA12 THR 81 HG23 0.25 -0.04 -0.07 -0.04 1.22 1.32 1l6nA12 ILE 82 H -0.01 0.50 -0.01 -0.55 8.25 8.17 1l6nA12 ILE 82 HA -0.11 0.02 0.43 -0.75 4.18 3.76 1l6nA12 ILE 82 HB -0.21 0.10 0.13 -0.04 1.89 1.87 1l6nA12 ILE 82 HG12 -0.12 -0.04 -0.02 -0.04 1.49 1.27 1l6nA12 ILE 82 HG13 -0.10 -0.00 0.02 -0.04 1.21 1.09 1l6nA12 ILE 82 HG23 -0.15 -0.04 -0.01 -0.04 0.93 0.69 1l6nA12 ILE 82 HD13 -0.14 -0.01 -0.10 -0.04 0.88 0.59 1l6nA12 ALA 83 H -0.11 0.63 -0.29 -0.55 8.40 8.09 1l6nA12 ALA 83 HA -0.09 0.04 0.34 -0.75 4.34 3.88 1l6nA12 ALA 83 HB3 -0.02 0.01 0.01 -0.04 1.41 1.37 1l6nA12 VAL 84 H 0.16 0.61 -0.06 -0.55 8.24 8.40 1l6nA12 VAL 84 HA 0.16 -0.02 0.39 -0.75 4.13 3.90 1l6nA12 VAL 84 HB 0.29 0.15 0.17 -0.04 2.12 2.69 1l6nA12 VAL 84 HG13 0.16 0.00 -0.20 -0.04 0.97 0.90 1l6nA12 VAL 84 HG23 0.26 -0.01 0.07 -0.04 0.95 1.23 1l6nA12 LEU 85 H 0.08 0.58 -0.30 -0.55 8.37 8.18 1l6nA12 LEU 85 HA -0.10 -0.02 0.36 -0.75 4.35 3.83 1l6nA12 LEU 85 HB2 -0.28 0.28 0.18 -0.04 1.64 1.78 1l6nA12 LEU 85 HB3 -0.11 0.04 -0.00 -0.04 1.64 1.52 1l6nA12 LEU 85 HG -0.55 -0.05 -0.01 -0.04 1.64 0.99 1l6nA12 LEU 85 HD13 -1.97 0.01 -0.05 -0.04 0.93 -1.12 1l6nA12 LEU 85 HD23 -0.32 0.00 -0.06 -0.04 0.89 0.46 1l6nA12 TYR 86 H 0.16 0.74 -0.20 -0.55 8.29 8.44 1l6nA12 TYR 86 HA 0.22 -0.04 0.39 -0.75 4.56 4.39 1l6nA12 TYR 86 HB2 -0.02 0.08 0.10 -0.04 3.06 3.17 1l6nA12 TYR 86 HB3 -0.01 0.25 0.17 -0.04 2.98 3.35 1l6nA12 TYR 86 HD2 -0.00 -0.01 -0.01 -0.04 7.15 7.09 1l6nA12 TYR 86 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.77 1l6nA12 CYS 87 H 0.11 0.43 -0.37 -0.55 8.50 8.12 1l6nA12 CYS 87 HA -0.10 0.02 0.47 -0.75 4.58 4.22 1l6nA12 CYS 87 HB2 0.06 -0.07 0.07 -0.04 2.97 2.99 1l6nA12 CYS 87 HB3 0.09 0.14 0.20 -0.04 2.97 3.35 1l6nA12 VAL 88 H 0.01 0.54 -0.12 -0.55 8.24 8.12 1l6nA12 VAL 88 HA -0.00 0.04 0.40 -0.75 4.13 3.81 1l6nA12 VAL 88 HB -0.12 0.20 0.19 -0.04 2.12 2.34 1l6nA12 VAL 88 HG13 -0.08 0.00 0.00 -0.04 0.97 0.86 1l6nA12 VAL 88 HG23 0.19 -0.04 -0.14 -0.04 0.95 0.93 1l6nA12 HIS 89 H -0.08 0.36 -0.38 -0.55 8.41 7.76 1l6nA12 HIS 89 HA -0.05 0.01 0.45 -0.75 4.63 4.28 1l6nA12 HIS 89 HB2 -0.14 0.21 0.18 -0.04 3.26 3.48 1l6nA12 HIS 89 HB3 -0.08 -0.08 0.03 -0.04 3.20 3.03 1l6nA12 HIS 89 HD2 -0.03 -0.02 0.02 -0.04 6.97 6.89 1l6nA12 HIS 89 HE1 -0.08 0.07 -0.23 -0.04 7.75 7.47 1l6nA12 GLN 90 H -0.11 0.29 -0.19 -0.55 8.47 7.91 1l6nA12 GLN 90 HA -0.07 0.10 0.60 -0.75 4.36 4.24 1l6nA12 GLN 90 HB2 -0.25 0.07 0.16 -0.04 2.15 2.09 1l6nA12 GLN 90 HB3 -0.10 -0.04 -0.04 -0.04 2.02 1.79 1l6nA12 GLN 90 HG2 -0.21 -0.03 -0.03 -0.04 2.40 2.09 1l6nA12 GLN 90 HG3 -0.20 -0.04 -0.00 -0.04 2.39 2.11 1l6nA12 GLN 90 HE21 -0.06 -0.03 -0.02 -0.04 6.97 6.82 1l6nA12 GLN 90 HE22 -0.03 -0.01 0.01 -0.04 7.69 7.62 1l6nA12 ARG 91 H -0.04 0.32 -0.27 -0.55 8.46 7.91 1l6nA12 ARG 91 HA -0.01 0.01 0.28 -0.75 4.34 3.87 1l6nA12 ARG 91 HB2 -0.01 0.01 -0.38 -0.04 1.90 1.47 1l6nA12 ARG 91 HB3 -0.01 0.09 0.30 -0.04 1.80 2.13 1l6nA12 ARG 91 HG2 0.00 -0.03 0.06 -0.04 1.67 1.66 1l6nA12 ARG 91 HG3 0.00 -0.02 0.02 -0.04 1.67 1.63 1l6nA12 ARG 91 HD2 0.00 -0.07 -0.02 -0.04 3.22 3.10 1l6nA12 ARG 91 HD3 -0.00 0.04 0.01 -0.04 3.22 3.22 1l6nA12 ILE 92 H -0.02 0.33 -0.01 -0.55 8.25 8.00 1l6nA12 ILE 92 HA -0.01 0.10 0.47 -0.75 4.18 4.00 1l6nA12 ILE 92 HB -0.00 -0.08 -0.00 -0.04 1.89 1.77 1l6nA12 ILE 92 HG12 -0.02 0.01 -0.07 -0.04 1.49 1.37 1l6nA12 ILE 92 HG13 -0.04 0.09 -0.23 -0.04 1.21 1.00 1l6nA12 ILE 92 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.76 1l6nA12 ILE 92 HD13 -0.09 0.00 0.01 -0.04 0.88 0.76 1l6nA12 ASP 93 H 0.01 0.11 0.13 -0.55 8.40 8.10 1l6nA12 ASP 93 HA 0.01 0.09 0.40 -0.75 4.63 4.37 1l6nA12 ASP 93 HB2 0.01 -0.05 0.20 -0.04 2.71 2.83 1l6nA12 ASP 93 HB3 0.01 0.01 0.02 -0.04 2.70 2.70 1l6nA12 VAL 94 H 0.02 0.29 0.27 -0.55 8.24 8.27 1l6nA12 VAL 94 HA 0.02 0.12 0.76 -0.75 4.13 4.28 1l6nA12 VAL 94 HB 0.05 -0.13 -0.00 -0.04 2.12 1.99 1l6nA12 VAL 94 HG13 0.04 -0.00 -0.42 -0.04 0.97 0.55 1l6nA12 VAL 94 HG23 0.05 0.11 -0.11 -0.04 0.95 0.96 1l6nA12 LYS 95 H 0.02 -0.06 0.19 -0.55 8.42 8.03 1l6nA12 LYS 95 HA -0.00 0.25 0.78 -0.75 4.32 4.59 1l6nA12 LYS 95 HB2 0.00 0.00 -0.22 -0.04 1.87 1.62 1l6nA12 LYS 95 HB3 -0.01 -0.06 0.05 -0.04 1.79 1.73 1l6nA12 LYS 95 HG2 -0.02 0.00 0.04 -0.04 1.46 1.43 1l6nA12 LYS 95 HG3 -0.01 0.10 0.12 -0.04 1.46 1.63 1l6nA12 LYS 95 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.57 1l6nA12 LYS 95 HD3 -0.01 -0.00 -0.00 -0.04 1.68 1.62 1l6nA12 LYS 95 HE2 -0.00 0.04 -0.03 -0.04 2.99 2.95 1l6nA12 LYS 95 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1l6nA12 ASP 96 H 0.01 -0.03 0.29 -0.55 8.40 8.12 1l6nA12 ASP 96 HA -0.05 0.40 1.21 -0.75 4.63 5.44 1l6nA12 ASP 96 HB2 -0.03 -0.07 0.23 -0.04 2.71 2.80 1l6nA12 ASP 96 HB3 -0.05 0.17 0.12 -0.04 2.70 2.90 1l6nA12 THR 97 H -0.03 0.58 0.32 -0.55 8.28 8.60 1l6nA12 THR 97 HA 0.17 0.09 0.50 -0.75 4.39 4.39 1l6nA12 THR 97 HB 0.03 -0.01 0.12 -0.04 4.32 4.42 1l6nA12 THR 97 HG23 0.21 0.02 -0.03 -0.04 1.22 1.37 1l6nA12 LYS 98 H 0.03 0.21 -0.01 -0.55 8.42 8.09 1l6nA12 LYS 98 HA 0.06 0.09 0.42 -0.75 4.32 4.14 1l6nA12 LYS 98 HB2 0.01 0.01 0.11 -0.04 1.87 1.96 1l6nA12 LYS 98 HB3 0.02 0.06 -0.01 -0.04 1.79 1.83 1l6nA12 LYS 98 HG2 0.03 0.01 0.06 -0.04 1.46 1.52 1l6nA12 LYS 98 HG3 0.02 0.00 0.05 -0.04 1.46 1.49 1l6nA12 LYS 98 HD2 0.01 0.02 0.02 -0.04 1.69 1.69 1l6nA12 LYS 98 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 1l6nA12 LYS 98 HE2 0.01 -0.02 0.01 -0.04 2.99 2.94 1l6nA12 LYS 98 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 1l6nA12 GLU 99 H 0.04 0.08 -0.54 -0.55 8.60 7.63 1l6nA12 GLU 99 HA 0.03 0.11 0.46 -0.75 4.29 4.15 1l6nA12 GLU 99 HB2 0.02 -0.17 0.22 -0.04 2.09 2.12 1l6nA12 GLU 99 HB3 0.04 0.00 0.16 -0.04 1.99 2.15 1l6nA12 GLU 99 HG2 0.02 0.04 0.08 -0.04 2.34 2.44 1l6nA12 GLU 99 HG3 0.03 0.06 0.15 -0.04 2.34 2.53 1l6nA12 ALA 100 H 0.08 0.40 -0.18 -0.55 8.40 8.16 1l6nA12 ALA 100 HA 0.08 0.05 0.47 -0.75 4.34 4.19 1l6nA12 ALA 100 HB3 0.13 0.05 0.04 -0.04 1.41 1.58 1l6nA12 LEU 101 H 0.10 0.41 -0.13 -0.55 8.37 8.21 1l6nA12 LEU 101 HA 0.15 0.04 0.33 -0.75 4.35 4.11 1l6nA12 LEU 101 HB2 0.10 0.04 0.19 -0.04 1.64 1.92 1l6nA12 LEU 101 HB3 0.09 0.04 -0.02 -0.04 1.64 1.70 1l6nA12 LEU 101 HG 0.20 0.02 0.00 -0.04 1.64 1.83 1l6nA12 LEU 101 HD13 0.27 0.01 -0.04 -0.04 0.93 1.13 1l6nA12 LEU 101 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.90 1l6nA12 ASP 102 H 0.06 0.37 -0.24 -0.55 8.40 8.04 1l6nA12 ASP 102 HA 0.05 0.08 0.45 -0.75 4.63 4.46 1l6nA12 ASP 102 HB2 0.04 0.01 0.11 -0.04 2.71 2.82 1l6nA12 ASP 102 HB3 0.04 0.08 0.13 -0.04 2.70 2.91 1l6nA12 LYS 103 H 0.06 0.55 -0.12 -0.55 8.42 8.35 1l6nA12 LYS 103 HA 0.04 0.04 0.47 -0.75 4.32 4.12 1l6nA12 LYS 103 HB2 0.06 0.07 0.26 -0.04 1.87 2.22 1l6nA12 LYS 103 HB3 0.04 -0.07 -0.04 -0.04 1.79 1.69 1l6nA12 LYS 103 HG2 0.03 0.20 -0.14 -0.04 1.46 1.50 1l6nA12 LYS 103 HG3 0.03 -0.09 0.03 -0.04 1.46 1.38 1l6nA12 LYS 103 HD2 0.04 -0.19 0.01 -0.04 1.69 1.50 1l6nA12 LYS 103 HD3 0.03 -0.06 0.13 -0.04 1.68 1.74 1l6nA12 LYS 103 HE2 0.02 0.17 0.07 -0.04 2.99 3.22 1l6nA12 LYS 103 HE3 0.02 -0.05 0.01 -0.04 2.99 2.92 1l6nA12 ILE 104 H 0.09 0.98 0.15 -0.55 8.25 8.93 1l6nA12 ILE 104 HA 0.13 -0.04 0.34 -0.75 4.18 3.86 1l6nA12 ILE 104 HB 0.33 -0.06 0.03 -0.04 1.89 2.15 1l6nA12 ILE 104 HG12 0.13 0.16 0.06 -0.04 1.49 1.80 1l6nA12 ILE 104 HG13 0.13 -0.04 -0.29 -0.04 1.21 0.97 1l6nA12 ILE 104 HG23 0.15 -0.06 -0.04 -0.04 0.93 0.94 1l6nA12 ILE 104 HD13 0.09 -0.03 -0.17 -0.04 0.88 0.73 1l6nA12 GLU 105 H 0.09 0.23 -0.90 -0.55 8.60 7.47 1l6nA12 GLU 105 HA 0.08 -0.02 0.37 -0.75 4.29 3.96 1l6nA12 GLU 105 HB2 0.06 0.06 0.32 -0.04 2.09 2.49 1l6nA12 GLU 105 HB3 0.05 -0.08 0.02 -0.04 1.99 1.94 1l6nA12 GLU 105 HG2 0.06 -0.10 0.04 -0.04 2.34 2.30 1l6nA12 GLU 105 HG3 0.09 -0.00 0.09 -0.04 2.34 2.48 1l6nA12 GLU 106 H 0.05 0.54 -0.02 -0.55 8.60 8.63 1l6nA12 GLU 106 HA 0.04 0.00 0.42 -0.75 4.29 3.99 1l6nA12 GLU 106 HB2 0.04 0.18 0.25 -0.04 2.09 2.51 1l6nA12 GLU 106 HB3 0.03 -0.03 -0.01 -0.04 1.99 1.94 1l6nA12 GLU 106 HG2 0.02 -0.03 0.04 -0.04 2.34 2.33 1l6nA12 GLU 106 HG3 0.03 -0.04 0.07 -0.04 2.34 2.36 1l6nA12 GLU 107 H 0.06 0.47 -0.12 -0.55 8.60 8.46 1l6nA12 GLU 107 HA 0.04 0.00 0.35 -0.75 4.29 3.93 1l6nA12 GLU 107 HB2 0.05 0.06 0.09 -0.04 2.09 2.25 1l6nA12 GLU 107 HB3 0.14 0.05 0.01 -0.04 1.99 2.15 1l6nA12 GLU 107 HG2 -0.07 -0.00 -0.01 -0.04 2.34 2.21 1l6nA12 GLU 107 HG3 0.01 -0.03 0.01 -0.04 2.34 2.29 1l6nA12 GLN 108 H 0.12 0.77 -0.14 -0.55 8.47 8.67 1l6nA12 GLN 108 HA 0.10 -0.03 0.39 -0.75 4.36 4.06 1l6nA12 GLN 108 HB2 0.09 0.23 0.17 -0.04 2.15 2.60 1l6nA12 GLN 108 HB3 0.05 0.02 0.07 -0.04 2.02 2.13 1l6nA12 GLN 108 HG2 0.02 -0.05 0.05 -0.04 2.40 2.38 1l6nA12 GLN 108 HG3 -0.01 -0.01 -0.01 -0.04 2.39 2.32 1l6nA12 GLN 108 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.91 1l6nA12 GLN 108 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 1l6nA12 ASN 109 H 0.05 0.65 -0.04 -0.55 8.53 8.65 1l6nA12 ASN 109 HA 0.03 -0.03 0.36 -0.75 4.76 4.37 1l6nA12 ASN 109 HB2 0.03 0.07 0.16 -0.04 2.88 3.10 1l6nA12 ASN 109 HB3 0.03 0.11 0.14 -0.04 2.79 3.03 1l6nA12 ASN 109 HD21 0.02 -0.02 0.01 -0.04 7.03 7.00 1l6nA12 ASN 109 HD22 0.02 0.01 0.03 -0.04 7.74 7.76 1l6nA12 LYS 110 H 0.04 0.69 -0.20 -0.55 8.42 8.40 1l6nA12 LYS 110 HA 0.02 -0.03 0.43 -0.75 4.32 3.98 1l6nA12 LYS 110 HB2 0.03 0.01 0.09 -0.04 1.87 1.96 1l6nA12 LYS 110 HB3 0.03 0.15 0.22 -0.04 1.79 2.15 1l6nA12 LYS 110 HG2 0.02 -0.07 0.02 -0.04 1.46 1.38 1l6nA12 LYS 110 HG3 0.02 -0.02 0.00 -0.04 1.46 1.42 1l6nA12 LYS 110 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.61 1l6nA12 LYS 110 HD3 0.02 0.07 -0.05 -0.04 1.68 1.68 1l6nA12 LYS 110 HE2 0.02 -0.10 -0.26 -0.04 2.99 2.61 1l6nA12 LYS 110 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.89 1l6nA12 SER 111 H 0.05 0.76 0.08 -0.55 8.46 8.80 1l6nA12 SER 111 HA 0.03 -0.04 0.36 -0.75 4.49 4.08 1l6nA12 SER 111 HB2 0.07 0.06 0.14 -0.04 3.95 4.18 1l6nA12 SER 111 HB3 0.05 0.08 0.13 -0.04 3.93 4.15 1l6nA12 LYS 112 H 0.03 0.77 -0.13 -0.55 8.42 8.54 1l6nA12 LYS 112 HA 0.02 -0.03 0.39 -0.75 4.32 3.94 1l6nA12 LYS 112 HB2 0.02 0.03 0.09 -0.04 1.87 1.97 1l6nA12 LYS 112 HB3 0.02 0.13 0.18 -0.04 1.79 2.08 1l6nA12 LYS 112 HG2 0.01 -0.07 0.03 -0.04 1.46 1.39 1l6nA12 LYS 112 HG3 0.01 -0.02 0.02 -0.04 1.46 1.43 1l6nA12 LYS 112 HD2 0.01 0.04 -0.11 -0.04 1.69 1.59 1l6nA12 LYS 112 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.57 1l6nA12 LYS 112 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.93 1l6nA12 LYS 112 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.95 1l6nA12 LYS 113 H 0.02 0.68 -0.03 -0.55 8.42 8.54 1l6nA12 LYS 113 HA 0.01 -0.05 0.41 -0.75 4.32 3.95 1l6nA12 LYS 113 HB2 0.02 0.19 0.27 -0.04 1.87 2.31 1l6nA12 LYS 113 HB3 0.01 -0.04 0.05 -0.04 1.79 1.77 1l6nA12 LYS 113 HG2 0.01 -0.02 0.06 -0.04 1.46 1.48 1l6nA12 LYS 113 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 1l6nA12 LYS 113 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 1l6nA12 LYS 113 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 1l6nA12 LYS 113 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1l6nA12 LYS 113 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1l6nA12 LYS 114 H 0.02 0.76 -0.01 -0.55 8.42 8.64 1l6nA12 LYS 114 HA 0.01 -0.05 0.37 -0.75 4.32 3.89 1l6nA12 LYS 114 HB2 0.02 0.12 0.15 -0.04 1.87 2.11 1l6nA12 LYS 114 HB3 0.01 -0.01 0.02 -0.04 1.79 1.77 1l6nA12 LYS 114 HG2 0.01 -0.03 0.05 -0.04 1.46 1.44 1l6nA12 LYS 114 HG3 0.01 -0.02 -0.00 -0.04 1.46 1.41 1l6nA12 LYS 114 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1l6nA12 LYS 114 HD3 0.01 0.01 -0.04 -0.04 1.68 1.63 1l6nA12 LYS 114 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 1l6nA12 LYS 114 HE3 0.01 -0.04 0.10 -0.04 2.99 3.02 1l6nA12 ALA 115 H 0.01 0.75 -0.14 -0.55 8.40 8.47 1l6nA12 ALA 115 HA 0.01 -0.06 0.40 -0.75 4.34 3.94 1l6nA12 ALA 115 HB3 0.01 0.03 0.14 -0.04 1.41 1.55 1l6nA12 GLN 116 H 0.01 0.67 0.04 -0.55 8.47 8.65 1l6nA12 GLN 116 HA 0.01 -0.03 0.37 -0.75 4.36 3.94 1l6nA12 GLN 116 HB2 0.01 0.14 0.24 -0.04 2.15 2.50 1l6nA12 GLN 116 HB3 0.01 -0.05 -0.02 -0.04 2.02 1.92 1l6nA12 GLN 116 HG2 0.01 -0.04 0.03 -0.04 2.40 2.36 1l6nA12 GLN 116 HG3 0.01 -0.02 0.05 -0.04 2.39 2.39 1l6nA12 GLN 116 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1l6nA12 GLN 116 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.61 1l6nA12 GLN 117 H 0.01 0.74 -0.07 -0.55 8.47 8.60 1l6nA12 GLN 117 HA 0.01 -0.02 0.36 -0.75 4.36 3.95 1l6nA12 GLN 117 HB2 0.01 0.14 0.18 -0.04 2.15 2.44 1l6nA12 GLN 117 HB3 0.01 -0.04 -0.01 -0.04 2.02 1.94 1l6nA12 GLN 117 HG2 0.01 -0.03 0.03 -0.04 2.40 2.37 1l6nA12 GLN 117 HG3 0.01 -0.02 -0.02 -0.04 2.39 2.31 1l6nA12 GLN 117 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 1l6nA12 GLN 117 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 1l6nA12 ALA 118 H 0.01 0.70 -0.05 -0.55 8.40 8.51 1l6nA12 ALA 118 HA 0.00 -0.02 0.41 -0.75 4.34 3.98 1l6nA12 ALA 118 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 1l6nA12 ALA 119 H 0.00 0.76 0.02 -0.55 8.40 8.64 1l6nA12 ALA 119 HA 0.00 -0.03 0.36 -0.75 4.34 3.93 1l6nA12 ALA 119 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 1l6nA12 ALA 120 H 0.00 0.32 -0.89 -0.55 8.40 7.29 1l6nA12 ALA 120 HA 0.00 0.07 0.73 -0.75 4.34 4.39 1l6nA12 ALA 120 HB3 0.00 -0.01 0.10 -0.04 1.41 1.46 1l6nA12 ASP 121 H 0.00 0.44 0.19 -0.55 8.40 8.49 1l6nA12 ASP 121 HA 0.00 0.06 0.67 -0.75 4.63 4.61 1l6nA12 ASP 121 HB2 0.00 -0.08 0.18 -0.04 2.71 2.77 1l6nA12 ASP 121 HB3 0.00 0.04 0.11 -0.04 2.70 2.82 1l6nA12 THR 122 H 0.00 0.20 -0.91 -0.55 8.28 7.02 1l6nA12 THR 122 HA 0.00 0.08 0.84 -0.75 4.39 4.56 1l6nA12 THR 122 HB 0.00 -0.08 0.05 -0.04 4.32 4.25 1l6nA12 THR 122 HG23 0.00 -0.05 -0.30 -0.04 1.22 0.82 1l6nA12 GLY 123 H 0.00 0.16 -0.23 -0.55 8.43 7.81 1l6nA12 GLY 123 HA2 0.00 0.07 0.50 -0.51 4.01 4.07 1l6nA12 GLY 123 HA3 0.00 0.07 0.28 -0.51 4.01 3.85 1l6nA12 ASN 124 H 0.00 0.25 0.07 -0.55 8.53 8.30 1l6nA12 ASN 124 HA 0.00 0.21 1.07 -0.75 4.76 5.29 1l6nA12 ASN 124 HB2 0.00 0.01 0.15 -0.04 2.88 3.00 1l6nA12 ASN 124 HB3 0.00 -0.00 0.00 -0.04 2.79 2.75 1l6nA12 ASN 124 HD21 0.00 -0.00 0.00 -0.04 7.03 6.99 1l6nA12 ASN 124 HD22 0.00 -0.01 -0.02 -0.04 7.74 7.67 1l6nA12 ASN 125 H 0.00 0.31 0.16 -0.55 8.53 8.46 1l6nA12 ASN 125 HA 0.00 0.04 0.40 -0.75 4.76 4.45 1l6nA12 ASN 125 HB2 0.00 0.06 -0.45 -0.04 2.88 2.44 1l6nA12 ASN 125 HB3 0.00 -0.02 -0.14 -0.04 2.79 2.59 1l6nA12 ASN 125 HD21 0.00 0.16 0.16 -0.04 7.03 7.30 1l6nA12 ASN 125 HD22 0.00 -0.08 0.11 -0.04 7.74 7.73 1l6nA12 SER 126 H 0.00 0.31 0.21 -0.55 8.46 8.44 1l6nA12 SER 126 HA 0.00 0.09 0.43 -0.75 4.49 4.26 1l6nA12 SER 126 HB2 0.00 0.13 -0.29 -0.04 3.95 3.75 1l6nA12 SER 126 HB3 0.00 -0.03 -0.10 -0.04 3.93 3.76 1l6nA12 GLN 127 H 0.00 0.27 0.16 -0.55 8.47 8.36 1l6nA12 GLN 127 HA 0.00 0.04 0.45 -0.75 4.36 4.10 1l6nA12 GLN 127 HB2 0.00 0.02 0.10 -0.04 2.15 2.23 1l6nA12 GLN 127 HB3 0.00 0.23 0.08 -0.04 2.02 2.29 1l6nA12 GLN 127 HG2 0.00 -0.08 -0.20 -0.04 2.40 2.08 1l6nA12 GLN 127 HG3 0.00 0.01 -0.16 -0.04 2.39 2.20 1l6nA12 GLN 127 HE21 0.00 -0.01 -0.10 -0.04 6.97 6.82 1l6nA12 GLN 127 HE22 0.00 -0.00 -0.06 -0.04 7.69 7.59 1l6nA12 VAL 128 H 0.00 0.27 0.23 -0.55 8.24 8.19 1l6nA12 VAL 128 HA 0.01 0.20 0.82 -0.75 4.13 4.40 1l6nA12 VAL 128 HB 0.01 0.00 0.10 -0.04 2.12 2.19 1l6nA12 VAL 128 HG13 0.00 -0.02 -0.26 -0.04 0.97 0.65 1l6nA12 VAL 128 HG23 0.00 0.00 -0.08 -0.04 0.95 0.84 1l6nA12 SER 129 H 0.01 0.30 0.19 -0.55 8.46 8.42 1l6nA12 SER 129 HA 0.01 0.06 0.45 -0.75 4.49 4.26 1l6nA12 SER 129 HB2 0.00 -0.04 -0.41 -0.04 3.95 3.47 1l6nA12 SER 129 HB3 0.01 -0.00 -0.10 -0.04 3.93 3.80 1l6nA12 GLN 130 H 0.01 0.28 0.17 -0.55 8.47 8.39 1l6nA12 GLN 130 HA 0.03 0.07 0.43 -0.75 4.36 4.14 1l6nA12 GLN 130 HB2 0.02 -0.07 -0.41 -0.04 2.15 1.66 1l6nA12 GLN 130 HB3 0.04 -0.00 -0.08 -0.04 2.02 1.93 1l6nA12 GLN 130 HG2 0.05 -0.04 0.20 -0.04 2.40 2.57 1l6nA12 GLN 130 HG3 0.03 0.17 0.26 -0.04 2.39 2.81 1l6nA12 GLN 130 HE21 0.08 -0.01 -0.02 -0.04 6.97 6.97 1l6nA12 GLN 130 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.65 1l6nA12 ASN 131 H 0.06 0.33 0.19 -0.55 8.53 8.57 1l6nA12 ASN 131 HA 0.06 0.07 0.43 -0.75 4.76 4.57 1l6nA12 ASN 131 HB2 0.01 -0.02 0.05 -0.04 2.88 2.88 1l6nA12 ASN 131 HB3 0.02 0.17 0.03 -0.04 2.79 2.97 1l6nA12 ASN 131 HD21 0.00 0.01 -0.35 -0.04 7.03 6.65 1l6nA12 ASN 131 HD22 -0.01 0.03 -0.11 -0.04 7.74 7.61 1l6nA12 TYR 132 H 0.11 0.15 -0.01 -0.55 8.29 7.99 1l6nA12 TYR 132 HA -0.00 0.14 0.58 -0.75 4.56 4.53 1l6nA12 TYR 132 HB2 -0.00 -0.07 -0.40 -0.04 3.06 2.55 1l6nA12 TYR 132 HB3 -0.00 -0.01 0.14 -0.04 2.98 3.07 1l6nA12 TYR 132 HD2 -0.00 0.04 -0.09 -0.04 7.15 7.05 1l6nA12 TYR 132 HE2 -0.00 -0.02 0.01 -0.04 6.85 6.80 1l6nA12 PRO 133 HA 0.06 0.09 0.59 -0.51 4.44 4.67 1l6nA12 PRO 133 HB2 0.01 0.03 -0.02 -0.04 2.28 2.25 1l6nA12 PRO 133 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 1l6nA12 PRO 133 HG2 -0.05 0.05 0.05 -0.04 2.03 2.04 1l6nA12 PRO 133 HG3 -0.03 0.04 0.04 -0.04 2.03 2.04 1l6nA12 PRO 133 HD2 -0.17 0.14 0.17 -0.04 3.68 3.78 1l6nA12 PRO 133 HD3 -0.05 0.07 0.02 -0.04 3.65 3.66 1l6nA12 ILE 134 H 0.05 0.21 0.15 -0.55 8.25 8.10 1l6nA12 ILE 134 HA 0.05 0.04 0.49 -0.75 4.18 4.00 1l6nA12 ILE 134 HB 0.15 0.18 -0.38 -0.04 1.89 1.81 1l6nA12 ILE 134 HG12 0.08 0.03 0.12 -0.04 1.49 1.67 1l6nA12 ILE 134 HG13 0.07 -0.02 -0.02 -0.04 1.21 1.20 1l6nA12 ILE 134 HG23 0.04 -0.00 -0.08 -0.04 0.93 0.85 1l6nA12 ILE 134 HD13 0.03 -0.00 -0.20 -0.04 0.88 0.67 1l6nA12 VAL 135 H 0.02 0.29 0.19 -0.55 8.24 8.19 1l6nA12 VAL 135 HA 0.01 0.17 0.81 -0.75 4.13 4.37 1l6nA12 VAL 135 HB 0.01 0.02 -0.17 -0.04 2.12 1.94 1l6nA12 VAL 135 HG13 0.01 -0.00 -0.03 -0.04 0.97 0.90 1l6nA12 VAL 135 HG23 0.01 -0.01 0.01 -0.04 0.95 0.91 1l6nA12 GLN 136 H 0.01 0.22 0.08 -0.55 8.47 8.23 1l6nA12 GLN 136 HA 0.01 0.03 0.45 -0.75 4.36 4.09 1l6nA12 GLN 136 HB2 0.01 -0.06 -0.35 -0.04 2.15 1.71 1l6nA12 GLN 136 HB3 0.01 0.00 -0.06 -0.04 2.02 1.93 1l6nA12 GLN 136 HG2 0.01 0.04 0.34 -0.04 2.40 2.75 1l6nA12 GLN 136 HG3 0.01 -0.01 0.10 -0.04 2.39 2.45 1l6nA12 GLN 136 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.90 1l6nA12 GLN 136 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.62 1l6nA12 ASN 137 H 0.00 0.30 0.23 -0.55 8.53 8.51 1l6nA12 ASN 137 HA 0.00 0.20 0.72 -0.75 4.76 4.93 1l6nA12 ASN 137 HB2 0.00 -0.07 -0.15 -0.04 2.88 2.62 1l6nA12 ASN 137 HB3 0.00 0.01 -0.08 -0.04 2.79 2.68 1l6nA12 ASN 137 HD21 0.00 -0.04 -0.04 -0.04 7.03 6.91 1l6nA12 ASN 137 HD22 0.00 0.02 0.01 -0.04 7.74 7.73 1l6nA12 LEU 138 H 0.00 0.31 0.19 -0.55 8.37 8.32 1l6nA12 LEU 138 HA 0.00 0.04 0.45 -0.75 4.35 4.09 1l6nA12 LEU 138 HB2 0.00 0.02 0.18 -0.04 1.64 1.79 1l6nA12 LEU 138 HB3 0.00 0.14 -0.32 -0.04 1.64 1.42 1l6nA12 LEU 138 HG 0.00 0.01 -0.10 -0.04 1.64 1.51 1l6nA12 LEU 138 HD13 0.00 -0.04 -0.07 -0.04 0.93 0.78 1l6nA12 LEU 138 HD23 0.00 0.00 -0.34 -0.04 0.89 0.51 1l6nA12 GLN 139 H 0.00 0.28 0.22 -0.55 8.47 8.42 1l6nA12 GLN 139 HA 0.00 0.19 0.69 -0.75 4.36 4.49 1l6nA12 GLN 139 HB2 0.00 -0.04 -0.11 -0.04 2.15 1.96 1l6nA12 GLN 139 HB3 0.00 0.00 -0.05 -0.04 2.02 1.94 1l6nA12 GLN 139 HG2 0.00 -0.01 0.08 -0.04 2.40 2.43 1l6nA12 GLN 139 HG3 0.00 0.28 0.10 -0.04 2.39 2.73 1l6nA12 GLN 139 HE21 0.00 0.01 -0.00 -0.04 6.97 6.94 1l6nA12 GLN 139 HE22 0.00 0.00 -0.02 -0.04 7.69 7.63 1l6nA12 GLY 140 H 0.00 0.19 0.06 -0.55 8.43 8.14 1l6nA12 GLY 140 HA2 0.01 0.21 0.89 -0.51 4.01 4.61 1l6nA12 GLY 140 HA3 0.00 0.03 0.36 -0.51 4.01 3.89 1l6nA12 GLN 141 H 0.01 0.24 -0.04 -0.55 8.47 8.13 1l6nA12 GLN 141 HA 0.01 0.23 0.96 -0.75 4.36 4.80 1l6nA12 GLN 141 HB2 0.01 -0.07 -0.10 -0.04 2.15 1.94 1l6nA12 GLN 141 HB3 0.01 0.12 -0.06 -0.04 2.02 2.05 1l6nA12 GLN 141 HG2 0.01 0.01 0.13 -0.04 2.40 2.51 1l6nA12 GLN 141 HG3 0.01 -0.01 -0.04 -0.04 2.39 2.30 1l6nA12 GLN 141 HE21 0.01 0.00 0.04 -0.04 6.97 6.98 1l6nA12 GLN 141 HE22 0.01 0.02 0.02 -0.04 7.69 7.71 1l6nA12 MET 142 H 0.01 0.10 0.11 -0.55 8.47 8.14 1l6nA12 MET 142 HA 0.01 0.02 0.36 -0.75 4.52 4.15 1l6nA12 MET 142 HB2 0.01 -0.04 0.16 -0.04 2.15 2.25 1l6nA12 MET 142 HB3 0.01 0.04 -0.01 -0.04 2.03 2.03 1l6nA12 MET 142 HG2 -0.00 0.02 0.07 -0.04 2.63 2.68 1l6nA12 MET 142 HG3 0.00 -0.02 0.09 -0.04 2.56 2.59 1l6nA12 MET 142 HE3 -0.02 0.01 0.00 -0.04 2.10 2.06 1l6nA12 VAL 143 H 0.02 0.23 0.22 -0.55 8.24 8.16 1l6nA12 VAL 143 HA 0.04 -0.01 0.44 -0.75 4.13 3.84 1l6nA12 VAL 143 HB 0.02 0.21 -0.18 -0.04 2.12 2.14 1l6nA12 VAL 143 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.87 1l6nA12 VAL 143 HG23 0.03 0.01 0.06 -0.04 0.95 1.01 1l6nA12 HIS 144 H 0.12 0.08 0.12 -0.55 8.41 8.19 1l6nA12 HIS 144 HA -0.00 0.13 0.72 -0.75 4.63 4.72 1l6nA12 HIS 144 HB2 0.00 -0.03 0.07 -0.04 3.26 3.27 1l6nA12 HIS 144 HB3 -0.01 -0.04 0.00 -0.04 3.20 3.11 1l6nA12 HIS 144 HD2 -0.01 -0.15 0.18 -0.04 6.97 6.95 1l6nA12 HIS 144 HE1 -0.02 0.14 0.04 -0.04 7.75 7.86 1l6nA12 GLN 145 H 0.18 0.13 0.20 -0.55 8.47 8.43 1l6nA12 GLN 145 HA -0.00 0.08 0.62 -0.75 4.36 4.30 1l6nA12 GLN 145 HB2 0.04 0.00 0.14 -0.04 2.15 2.29 1l6nA12 GLN 145 HB3 -0.02 0.07 0.06 -0.04 2.02 2.09 1l6nA12 GLN 145 HG2 -0.01 -0.15 0.13 -0.04 2.40 2.33 1l6nA12 GLN 145 HG3 0.01 -0.00 0.04 -0.04 2.39 2.39 1l6nA12 GLN 145 HE21 -0.03 -0.06 -0.12 -0.04 6.97 6.71 1l6nA12 GLN 145 HE22 -0.02 -0.12 -0.13 -0.04 7.69 7.38 1l6nA12 ALA 146 H -0.04 0.07 0.14 -0.55 8.40 8.02 1l6nA12 ALA 146 HA -0.10 0.06 0.46 -0.75 4.34 4.02 1l6nA12 ALA 146 HB3 -0.04 0.01 0.11 -0.04 1.41 1.45 1l6nA12 ILE 147 H -0.06 0.05 0.15 -0.55 8.25 7.85 1l6nA12 ILE 147 HA -0.06 0.16 0.68 -0.75 4.18 4.21 1l6nA12 ILE 147 HB -0.06 -0.10 0.14 -0.04 1.89 1.83 1l6nA12 ILE 147 HG12 -0.04 -0.07 0.12 -0.04 1.49 1.46 1l6nA12 ILE 147 HG13 -0.07 0.07 0.05 -0.04 1.21 1.22 1l6nA12 ILE 147 HG23 -0.03 0.03 -0.06 -0.04 0.93 0.83 1l6nA12 ILE 147 HD13 -0.06 0.03 -0.02 -0.04 0.88 0.79 1l6nA12 SER 148 H -0.03 0.12 0.19 -0.55 8.46 8.20 1l6nA12 SER 148 HA -0.01 0.25 0.65 -0.75 4.49 4.62 1l6nA12 SER 148 HB2 -0.01 0.11 0.13 -0.04 3.95 4.14 1l6nA12 SER 148 HB3 -0.01 0.08 0.17 -0.04 3.93 4.12 1l6nA12 PRO 149 HA 0.01 0.15 0.54 -0.51 4.44 4.64 1l6nA12 PRO 149 HB2 0.01 0.06 0.02 -0.04 2.28 2.33 1l6nA12 PRO 149 HB3 0.01 0.09 0.11 -0.04 2.02 2.19 1l6nA12 PRO 149 HG2 0.00 0.05 0.08 -0.04 2.03 2.13 1l6nA12 PRO 149 HG3 0.00 0.10 0.10 -0.04 2.03 2.19 1l6nA12 PRO 149 HD2 0.00 0.06 0.25 -0.04 3.68 3.95 1l6nA12 PRO 149 HD3 -0.00 0.23 0.26 -0.04 3.65 4.09 1l6nA12 ARG 150 H 0.01 0.15 -0.10 -0.55 8.46 7.96 1l6nA12 ARG 150 HA 0.02 0.14 0.42 -0.75 4.34 4.16 1l6nA12 ARG 150 HB2 0.01 0.03 0.10 -0.04 1.90 2.00 1l6nA12 ARG 150 HB3 0.01 0.01 0.01 -0.04 1.80 1.79 1l6nA12 ARG 150 HG2 0.02 -0.02 0.04 -0.04 1.67 1.66 1l6nA12 ARG 150 HG3 0.01 0.04 0.03 -0.04 1.67 1.71 1l6nA12 ARG 150 HD2 0.01 0.01 -0.01 -0.04 3.22 3.18 1l6nA12 ARG 150 HD3 0.01 0.01 -0.09 -0.04 3.22 3.11 1l6nA12 THR 151 H 0.02 0.12 -0.33 -0.55 8.28 7.54 1l6nA12 THR 151 HA 0.05 0.10 0.45 -0.75 4.39 4.24 1l6nA12 THR 151 HB 0.00 -0.08 0.11 -0.04 4.32 4.31 1l6nA12 THR 151 HG23 -0.00 0.09 -0.12 -0.04 1.22 1.14 1l6nA12 LEU 152 H 0.04 0.19 -0.34 -0.55 8.37 7.71 1l6nA12 LEU 152 HA 0.13 0.06 0.42 -0.75 4.35 4.21 1l6nA12 LEU 152 HB2 0.04 0.11 0.18 -0.04 1.64 1.93 1l6nA12 LEU 152 HB3 0.07 0.05 0.02 -0.04 1.64 1.73 1l6nA12 LEU 152 HG 0.02 -0.01 -0.03 -0.04 1.64 1.58 1l6nA12 LEU 152 HD13 0.02 0.01 -0.04 -0.04 0.93 0.87 1l6nA12 LEU 152 HD23 0.05 0.03 -0.15 -0.04 0.89 0.77 1l6nA12 ASN 153 H 0.05 0.38 -0.19 -0.55 8.53 8.23 1l6nA12 ASN 153 HA 0.03 0.08 0.41 -0.75 4.76 4.54 1l6nA12 ASN 153 HB2 0.03 0.05 0.19 -0.04 2.88 3.10 1l6nA12 ASN 153 HB3 0.02 0.01 -0.05 -0.04 2.79 2.72 1l6nA12 ASN 153 HD21 0.00 -0.01 0.07 -0.04 7.03 7.04 1l6nA12 ASN 153 HD22 0.00 0.01 0.02 -0.04 7.74 7.73 1l6nA12 ALA 154 H 0.07 0.38 -0.28 -0.55 8.40 8.02 1l6nA12 ALA 154 HA 0.03 0.04 0.42 -0.75 4.34 4.07 1l6nA12 ALA 154 HB3 0.07 0.04 0.12 -0.04 1.41 1.59 1l6nA12 TRP 155 H 0.25 0.68 -0.07 -0.55 7.97 8.29 1l6nA12 TRP 155 HA -0.01 -0.00 0.40 -0.75 4.62 4.25 1l6nA12 TRP 155 HB2 0.01 0.00 0.08 -0.04 3.23 3.29 1l6nA12 TRP 155 HB3 -0.01 0.11 0.16 -0.04 3.23 3.45 1l6nA12 TRP 155 HD1 -0.03 0.12 -0.21 -0.04 7.22 7.06 1l6nA12 TRP 155 HE1 -0.08 -0.01 -0.17 -0.04 10.20 9.90 1l6nA12 TRP 155 HE3 0.03 0.02 -0.06 -0.04 7.59 7.55 1l6nA12 TRP 155 HZ2 -0.15 0.02 -0.09 -0.04 7.44 7.19 1l6nA12 TRP 155 HZ3 0.09 -0.00 -0.22 -0.04 7.13 6.96 1l6nA12 TRP 155 HH2 0.01 0.02 -0.14 -0.04 7.19 7.04 1l6nA12 VAL 156 H 0.11 0.66 -0.20 -0.55 8.24 8.27 1l6nA12 VAL 156 HA -0.15 0.10 0.34 -0.75 4.13 3.67 1l6nA12 VAL 156 HB -0.01 0.16 0.23 -0.04 2.12 2.46 1l6nA12 VAL 156 HG13 -0.05 -0.01 -0.06 -0.04 0.97 0.80 1l6nA12 VAL 156 HG23 0.06 -0.05 0.05 -0.04 0.95 0.98 1l6nA12 LYS 157 H -0.08 0.44 -0.44 -0.55 8.42 7.79 1l6nA12 LYS 157 HA -0.13 0.03 0.47 -0.75 4.32 3.94 1l6nA12 LYS 157 HB2 -0.05 0.12 0.16 -0.04 1.87 2.06 1l6nA12 LYS 157 HB3 -0.07 0.02 0.01 -0.04 1.79 1.71 1l6nA12 LYS 157 HG2 -0.08 -0.03 0.06 -0.04 1.46 1.38 1l6nA12 LYS 157 HG3 -0.05 -0.01 0.02 -0.04 1.46 1.38 1l6nA12 LYS 157 HD2 -0.03 -0.02 -0.00 -0.04 1.69 1.60 1l6nA12 LYS 157 HD3 -0.05 0.00 -0.03 -0.04 1.68 1.56 1l6nA12 LYS 157 HE2 -0.05 0.01 -0.02 -0.04 2.99 2.89 1l6nA12 LYS 157 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1l6nA12 VAL 158 H -0.24 0.37 -0.15 -0.55 8.24 7.67 1l6nA12 VAL 158 HA -0.24 0.02 0.43 -0.75 4.13 3.58 1l6nA12 VAL 158 HB -0.76 0.14 0.21 -0.04 2.12 1.67 1l6nA12 VAL 158 HG13 -0.35 -0.04 -0.06 -0.04 0.97 0.48 1l6nA12 VAL 158 HG23 0.03 0.03 0.00 -0.04 0.95 0.97 1l6nA12 VAL 159 H -0.71 0.71 -0.18 -0.55 8.24 7.51 1l6nA12 VAL 159 HA -0.69 -0.18 0.54 -0.75 4.13 3.04 1l6nA12 VAL 159 HB -0.48 0.29 0.12 -0.04 2.12 2.01 1l6nA12 VAL 159 HG13 -0.42 -0.00 -0.12 -0.04 0.97 0.39 1l6nA12 VAL 159 HG23 -0.99 -0.01 -0.04 -0.04 0.95 -0.13 1l6nA12 GLU 160 H -0.30 0.51 -0.10 -0.55 8.60 8.16 1l6nA12 GLU 160 HA -0.22 0.04 0.36 -0.75 4.29 3.72 1l6nA12 GLU 160 HB2 -0.16 0.12 0.17 -0.04 2.09 2.19 1l6nA12 GLU 160 HB3 -0.12 -0.01 -0.02 -0.04 1.99 1.80 1l6nA12 GLU 160 HG2 -0.12 -0.01 0.06 -0.04 2.34 2.24 1l6nA12 GLU 160 HG3 -0.11 0.01 0.02 -0.04 2.34 2.22 1l6nA12 GLU 161 H -0.26 0.14 -0.71 -0.55 8.60 7.23 1l6nA12 GLU 161 HA -0.12 0.09 0.66 -0.75 4.29 4.17 1l6nA12 GLU 161 HB2 -0.18 0.02 0.19 -0.04 2.09 2.09 1l6nA12 GLU 161 HB3 -0.11 -0.10 -0.02 -0.04 1.99 1.72 1l6nA12 GLU 161 HG2 -0.08 -0.04 0.01 -0.04 2.34 2.19 1l6nA12 GLU 161 HG3 -0.11 0.09 -0.04 -0.04 2.34 2.24 1l6nA12 LYS 162 H -0.30 0.44 -0.04 -0.55 8.42 7.97 1l6nA12 LYS 162 HA -0.14 0.22 0.91 -0.75 4.32 4.55 1l6nA12 LYS 162 HB2 -0.20 0.10 0.10 -0.04 1.87 1.82 1l6nA12 LYS 162 HB3 -0.10 -0.29 0.01 -0.04 1.79 1.36 1l6nA12 LYS 162 HG2 -0.04 -0.19 -0.12 -0.04 1.46 1.07 1l6nA12 LYS 162 HG3 -0.05 0.12 0.00 -0.04 1.46 1.49 1l6nA12 LYS 162 HD2 -0.14 -0.06 -0.49 -0.04 1.69 0.96 1l6nA12 LYS 162 HD3 -0.07 -0.03 -0.16 -0.04 1.68 1.38 1l6nA12 LYS 162 HE2 -0.04 -0.00 -0.06 -0.04 2.99 2.84 1l6nA12 LYS 162 HE3 -0.07 0.14 -0.16 -0.04 2.99 2.86 1l6nA12 ALA 163 H -0.46 0.16 0.23 -0.55 8.40 7.78 1l6nA12 ALA 163 HA -0.61 -0.13 0.52 -0.75 4.34 3.35 1l6nA12 ALA 163 HB3 -1.22 0.03 -0.01 -0.04 1.41 0.17 1l6nA12 PHE 164 H -0.38 0.45 -0.79 -0.55 8.34 7.07 1l6nA12 PHE 164 HA -0.04 0.05 0.45 -0.75 4.62 4.33 1l6nA12 PHE 164 HB2 0.02 0.01 0.05 -0.04 3.15 3.18 1l6nA12 PHE 164 HB3 -0.05 0.02 -0.04 -0.04 3.06 2.95 1l6nA12 PHE 164 HD2 -0.12 -0.04 -0.14 -0.04 7.28 6.94 1l6nA12 PHE 164 HE2 -0.46 -0.01 0.01 -0.04 7.38 6.88 1l6nA12 PHE 164 HZ -0.50 -0.02 0.02 -0.04 7.32 6.78 1l6nA12 SER 165 H 0.05 0.01 -0.02 -0.55 8.46 7.95 1l6nA12 SER 165 HA 0.14 0.42 0.98 -0.75 4.49 5.28 1l6nA12 SER 165 HB2 0.07 0.16 0.16 -0.04 3.95 4.30 1l6nA12 SER 165 HB3 0.03 0.04 0.04 -0.04 3.93 4.01 1l6nA12 PRO 166 HA 0.07 0.14 0.55 -0.51 4.44 4.70 1l6nA12 PRO 166 HB2 0.05 0.04 0.03 -0.04 2.28 2.36 1l6nA12 PRO 166 HB3 0.05 0.09 0.10 -0.04 2.02 2.23 1l6nA12 PRO 166 HG2 0.04 0.04 0.08 -0.04 2.03 2.16 1l6nA12 PRO 166 HG3 0.05 0.13 0.09 -0.04 2.03 2.26 1l6nA12 PRO 166 HD2 0.05 0.07 0.25 -0.04 3.68 4.01 1l6nA12 PRO 166 HD3 0.07 0.28 0.25 -0.04 3.65 4.22 1l6nA12 GLU 167 H 0.05 0.15 -0.17 -0.55 8.60 8.09 1l6nA12 GLU 167 HA 0.05 0.22 0.69 -0.75 4.29 4.49 1l6nA12 GLU 167 HB2 0.02 0.03 0.02 -0.04 2.09 2.11 1l6nA12 GLU 167 HB3 0.03 0.03 0.11 -0.04 1.99 2.11 1l6nA12 GLU 167 HG2 0.03 -0.07 -0.10 -0.04 2.34 2.17 1l6nA12 GLU 167 HG3 0.02 0.05 0.01 -0.04 2.34 2.38 1l6nA12 VAL 168 H 0.07 0.17 -0.56 -0.55 8.24 7.37 1l6nA12 VAL 168 HA 0.11 0.19 0.80 -0.75 4.13 4.47 1l6nA12 VAL 168 HB -0.01 -0.10 -0.03 -0.04 2.12 1.94 1l6nA12 VAL 168 HG13 0.11 0.07 -0.22 -0.04 0.97 0.88 1l6nA12 VAL 168 HG23 -0.16 0.00 -0.07 -0.04 0.95 0.68 1l6nA12 ILE 169 H 0.12 0.25 -0.08 -0.55 8.25 8.00 1l6nA12 ILE 169 HA 0.22 0.04 0.30 -0.75 4.18 3.99 1l6nA12 ILE 169 HB 0.11 0.11 0.11 -0.04 1.89 2.18 1l6nA12 ILE 169 HG12 0.11 0.17 0.01 -0.04 1.49 1.74 1l6nA12 ILE 169 HG13 0.09 0.03 -0.08 -0.04 1.21 1.21 1l6nA12 ILE 169 HG23 0.12 -0.00 -0.12 -0.04 0.93 0.89 1l6nA12 ILE 169 HD13 0.10 -0.01 -0.21 -0.04 0.88 0.71 1l6nA12 PRO 170 HA 0.07 0.10 0.48 -0.51 4.44 4.58 1l6nA12 PRO 170 HB2 0.05 0.04 -0.09 -0.04 2.28 2.23 1l6nA12 PRO 170 HB3 0.05 0.05 0.03 -0.04 2.02 2.10 1l6nA12 PRO 170 HG2 0.06 0.08 -0.06 -0.04 2.03 2.07 1l6nA12 PRO 170 HG3 0.06 0.14 0.07 -0.04 2.03 2.26 1l6nA12 PRO 170 HD2 0.11 -0.20 -0.96 -0.04 3.68 2.58 1l6nA12 PRO 170 HD3 0.09 0.30 0.01 -0.04 3.65 4.01 1l6nA12 MET 171 H 0.14 0.18 -0.49 -0.55 8.47 7.76 1l6nA12 MET 171 HA 0.10 0.03 0.36 -0.75 4.52 4.26 1l6nA12 MET 171 HB2 0.14 0.22 0.26 -0.04 2.15 2.73 1l6nA12 MET 171 HB3 0.30 0.01 -0.01 -0.04 2.03 2.29 1l6nA12 MET 171 HG2 0.08 -0.00 0.06 -0.04 2.63 2.72 1l6nA12 MET 171 HG3 0.08 0.01 0.03 -0.04 2.56 2.65 1l6nA12 MET 171 HE3 0.09 0.00 -0.04 -0.04 2.10 2.12 1l6nA12 PHE 172 H 0.37 0.63 -0.37 -0.55 8.34 8.42 1l6nA12 PHE 172 HA -0.14 0.02 0.36 -0.75 4.62 4.10 1l6nA12 PHE 172 HB2 0.06 -0.04 -0.02 -0.04 3.15 3.11 1l6nA12 PHE 172 HB3 0.08 0.23 0.07 -0.04 3.06 3.41 1l6nA12 PHE 172 HD2 -0.42 0.06 -0.06 -0.04 7.28 6.82 1l6nA12 PHE 172 HE2 -0.22 0.05 -0.03 -0.04 7.38 7.13 1l6nA12 PHE 172 HZ -0.23 -0.04 0.01 -0.04 7.32 7.01 1l6nA12 SER 173 H -0.04 0.31 -0.34 -0.55 8.46 7.83 1l6nA12 SER 173 HA -0.70 0.05 0.30 -0.75 4.49 3.39 1l6nA12 SER 173 HB2 -0.07 0.15 0.16 -0.04 3.95 4.16 1l6nA12 SER 173 HB3 -0.13 -0.03 -0.09 -0.04 3.93 3.64 1l6nA12 ALA 174 H -0.07 0.42 -0.25 -0.55 8.40 7.96 1l6nA12 ALA 174 HA -0.07 0.04 0.39 -0.75 4.34 3.94 1l6nA12 ALA 174 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45 1l6nA12 LEU 175 H -0.08 0.43 -0.25 -0.55 8.37 7.92 1l6nA12 LEU 175 HA -0.06 0.06 0.51 -0.75 4.35 4.10 1l6nA12 LEU 175 HB2 0.02 0.15 0.12 -0.04 1.64 1.89 1l6nA12 LEU 175 HB3 -0.13 -0.03 0.00 -0.04 1.64 1.45 1l6nA12 LEU 175 HG 0.02 -0.01 0.03 -0.04 1.64 1.64 1l6nA12 LEU 175 HD13 0.19 -0.00 -0.04 -0.04 0.93 1.04 1l6nA12 LEU 175 HD23 0.04 -0.02 0.04 -0.04 0.89 0.90 1l6nA12 SER 176 H -0.33 0.16 -0.91 -0.55 8.46 6.83 1l6nA12 SER 176 HA -0.25 0.10 0.80 -0.75 4.49 4.38 1l6nA12 SER 176 HB2 -0.75 -0.05 -0.03 -0.04 3.95 3.08 1l6nA12 SER 176 HB3 -1.01 0.08 0.09 -0.04 3.93 3.05 1l6nA12 GLU 177 H -0.16 0.27 -0.46 -0.55 8.60 7.70 1l6nA12 GLU 177 HA -0.12 -0.04 0.34 -0.75 4.29 3.71 1l6nA12 GLU 177 HB2 -0.07 0.11 0.19 -0.04 2.09 2.27 1l6nA12 GLU 177 HB3 -0.06 -0.03 0.10 -0.04 1.99 1.96 1l6nA12 GLU 177 HG2 -0.04 0.01 -0.22 -0.04 2.34 2.04 1l6nA12 GLU 177 HG3 -0.04 -0.04 0.00 -0.04 2.34 2.22 1l6nA12 GLY 178 H -0.10 0.05 0.22 -0.55 8.43 8.04 1l6nA12 GLY 178 HA2 -0.07 -0.10 0.33 -0.51 4.01 3.66 1l6nA12 GLY 178 HA3 -0.03 -0.01 0.36 -0.51 4.01 3.83 1l6nA12 ALA 179 H -0.11 0.22 -0.07 -0.55 8.40 7.90 1l6nA12 ALA 179 HA -0.07 0.22 0.77 -0.75 4.34 4.50 1l6nA12 ALA 179 HB3 -0.10 -0.03 -0.01 -0.04 1.41 1.23 1l6nA12 THR 180 H -0.05 0.02 0.15 -0.55 8.28 7.85 1l6nA12 THR 180 HA -0.05 0.30 0.89 -0.75 4.39 4.78 1l6nA12 THR 180 HB -0.06 0.09 0.16 -0.04 4.32 4.47 1l6nA12 THR 180 HG23 -0.05 0.05 -0.04 -0.04 1.22 1.13 1l6nA12 PRO 181 HA -0.08 0.14 0.55 -0.51 4.44 4.54 1l6nA12 PRO 181 HB2 -0.35 0.16 -0.00 -0.04 2.28 2.05 1l6nA12 PRO 181 HB3 -0.97 0.12 0.08 -0.04 2.02 1.22 1l6nA12 PRO 181 HG2 -0.18 0.02 0.05 -0.04 2.03 1.87 1l6nA12 PRO 181 HG3 -0.28 0.26 -0.07 -0.04 2.03 1.90 1l6nA12 PRO 181 HD2 -0.11 -0.04 0.25 -0.04 3.68 3.75 1l6nA12 PRO 181 HD3 -0.14 0.21 0.22 -0.04 3.65 3.89 1l6nA12 GLN 182 H -0.08 0.14 0.03 -0.55 8.47 8.02 1l6nA12 GLN 182 HA -0.02 0.20 0.48 -0.75 4.36 4.26 1l6nA12 GLN 182 HB2 -0.05 -0.08 0.13 -0.04 2.15 2.11 1l6nA12 GLN 182 HB3 -0.03 0.06 0.02 -0.04 2.02 2.03 1l6nA12 GLN 182 HG2 -0.06 0.09 0.03 -0.04 2.40 2.42 1l6nA12 GLN 182 HG3 -0.06 -0.04 0.10 -0.04 2.39 2.35 1l6nA12 GLN 182 HE21 -0.03 0.02 0.03 -0.04 6.97 6.96 1l6nA12 GLN 182 HE22 -0.02 0.03 0.03 -0.04 7.69 7.68 1l6nA12 ASP 183 H -0.03 0.01 -0.21 -0.55 8.40 7.62 1l6nA12 ASP 183 HA -0.03 0.11 0.44 -0.75 4.63 4.39 1l6nA12 ASP 183 HB2 -0.07 0.01 0.11 -0.04 2.71 2.72 1l6nA12 ASP 183 HB3 -0.05 -0.20 0.16 -0.04 2.70 2.56 1l6nA12 LEU 184 H 0.04 0.47 -0.17 -0.55 8.37 8.16 1l6nA12 LEU 184 HA -0.02 0.07 0.40 -0.75 4.35 4.04 1l6nA12 LEU 184 HB2 0.30 0.07 0.16 -0.04 1.64 2.13 1l6nA12 LEU 184 HB3 0.07 -0.03 -0.02 -0.04 1.64 1.62 1l6nA12 LEU 184 HG 0.00 -0.09 0.03 -0.04 1.64 1.55 1l6nA12 LEU 184 HD13 0.05 -0.01 -0.17 -0.04 0.93 0.76 1l6nA12 LEU 184 HD23 -0.07 -0.01 0.01 -0.04 0.89 0.78 1l6nA12 ASN 185 H 0.10 0.46 -0.39 -0.55 8.53 8.16 1l6nA12 ASN 185 HA 0.09 0.00 0.35 -0.75 4.76 4.45 1l6nA12 ASN 185 HB2 0.09 0.12 0.16 -0.04 2.88 3.21 1l6nA12 ASN 185 HB3 0.03 0.02 0.18 -0.04 2.79 2.98 1l6nA12 ASN 185 HD21 0.05 0.03 -0.00 -0.04 7.03 7.07 1l6nA12 ASN 185 HD22 0.04 -0.02 -0.02 -0.04 7.74 7.69 1l6nA12 THR 186 H 0.00 0.31 -0.48 -0.55 8.28 7.57 1l6nA12 THR 186 HA 0.01 0.03 0.43 -0.75 4.39 4.10 1l6nA12 THR 186 HB -0.02 0.14 0.31 -0.04 4.32 4.71 1l6nA12 THR 186 HG23 -0.01 -0.03 -0.12 -0.04 1.22 1.02 1l6nA12 MET 187 H -0.06 0.43 -0.14 -0.55 8.47 8.15 1l6nA12 MET 187 HA -0.02 0.01 0.41 -0.75 4.52 4.17 1l6nA12 MET 187 HB2 -0.25 0.01 0.08 -0.04 2.15 1.94 1l6nA12 MET 187 HB3 -0.27 0.16 0.13 -0.04 2.03 2.00 1l6nA12 MET 187 HG2 -0.98 -0.03 -0.27 -0.04 2.63 1.30 1l6nA12 MET 187 HG3 -1.01 -0.04 -0.03 -0.04 2.56 1.44 1l6nA12 MET 187 HE3 -0.84 0.00 -0.08 -0.04 2.10 1.14 1l6nA12 LEU 188 H -0.05 0.54 -0.15 -0.55 8.37 8.16 1l6nA12 LEU 188 HA 0.05 -0.02 0.34 -0.75 4.35 3.97 1l6nA12 LEU 188 HB2 0.01 0.12 0.10 -0.04 1.64 1.83 1l6nA12 LEU 188 HB3 0.02 -0.06 0.04 -0.04 1.64 1.60 1l6nA12 LEU 188 HG -0.11 0.16 0.01 -0.04 1.64 1.65 1l6nA12 LEU 188 HD13 -0.06 -0.02 -0.04 -0.04 0.93 0.76 1l6nA12 LEU 188 HD23 -0.16 -0.03 -0.04 -0.04 0.89 0.63 1l6nA12 ASN 189 H 0.03 0.27 -0.87 -0.55 8.53 7.42 1l6nA12 ASN 189 HA 0.05 0.02 0.52 -0.75 4.76 4.60 1l6nA12 ASN 189 HB2 0.03 0.08 0.14 -0.04 2.88 3.09 1l6nA12 ASN 189 HB3 0.04 0.17 0.16 -0.04 2.79 3.12 1l6nA12 ASN 189 HD21 0.02 0.01 -0.01 -0.04 7.03 7.01 1l6nA12 ASN 189 HD22 0.02 -0.05 -0.02 -0.04 7.74 7.65 1l6nA12 THR 190 H 0.09 0.34 0.05 -0.55 8.28 8.21 1l6nA12 THR 190 HA 0.07 0.07 0.58 -0.75 4.39 4.34 1l6nA12 THR 190 HB 0.09 -0.03 0.15 -0.04 4.32 4.49 1l6nA12 THR 190 HG23 0.30 0.02 0.02 -0.04 1.22 1.52 1l6nA12 VAL 191 H 0.14 0.08 -0.93 -0.55 8.24 6.98 1l6nA12 VAL 191 HA 0.13 0.04 0.27 -0.75 4.13 3.81 1l6nA12 VAL 191 HB 0.17 0.11 0.09 -0.04 2.12 2.44 1l6nA12 VAL 191 HG13 0.05 -0.06 -0.06 -0.04 0.97 0.86 1l6nA12 VAL 191 HG23 0.02 -0.01 0.09 -0.04 0.95 1.02 1l6nA12 GLY 192 H -0.23 0.11 0.10 -0.55 8.43 7.87 1l6nA12 GLY 192 HA2 -0.06 0.24 0.55 -0.51 4.01 4.23 1l6nA12 GLY 192 HA3 -0.19 0.04 0.35 -0.51 4.01 3.70 1l6nA12 GLY 193 H 0.05 0.26 -0.93 -0.55 8.43 7.27 1l6nA12 GLY 193 HA2 0.07 0.10 0.19 -0.51 4.01 3.86 1l6nA12 GLY 193 HA3 0.07 0.09 0.33 -0.51 4.01 3.99 1l6nA12 HIS 194 H 0.22 0.03 -0.49 -0.55 8.41 7.63 1l6nA12 HIS 194 HA 0.05 0.16 0.45 -0.75 4.63 4.53 1l6nA12 HIS 194 HB2 0.05 0.01 0.12 -0.04 3.26 3.40 1l6nA12 HIS 194 HB3 0.10 -0.16 0.14 -0.04 3.20 3.23 1l6nA12 HIS 194 HD2 0.23 0.00 -0.01 -0.04 6.97 7.15 1l6nA12 HIS 194 HE1 -0.13 0.07 0.02 -0.04 7.75 7.67 1l6nA12 GLN 195 H 0.07 0.71 0.32 -0.55 8.47 9.02 1l6nA12 GLN 195 HA 0.07 0.07 0.30 -0.75 4.36 4.05 1l6nA12 GLN 195 HB2 0.04 0.16 0.19 -0.04 2.15 2.50 1l6nA12 GLN 195 HB3 0.03 -0.00 -0.00 -0.04 2.02 2.00 1l6nA12 GLN 195 HG2 0.04 -0.03 0.01 -0.04 2.40 2.38 1l6nA12 GLN 195 HG3 0.04 0.02 0.01 -0.04 2.39 2.42 1l6nA12 GLN 195 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 1l6nA12 GLN 195 HE22 0.02 0.01 -0.00 -0.04 7.69 7.68 1l6nA12 ALA 196 H 0.04 0.16 -0.09 -0.55 8.40 7.96 1l6nA12 ALA 196 HA 0.03 0.09 0.39 -0.75 4.34 4.10 1l6nA12 ALA 196 HB3 0.03 0.05 0.05 -0.04 1.41 1.50 1l6nA12 ALA 197 H 0.14 0.08 -0.29 -0.55 8.40 7.78 1l6nA12 ALA 197 HA 0.12 0.07 0.39 -0.75 4.34 4.16 1l6nA12 ALA 197 HB3 0.23 0.04 0.07 -0.04 1.41 1.72 1l6nA12 MET 198 H 0.10 0.72 -0.07 -0.55 8.47 8.68 1l6nA12 MET 198 HA 0.05 -0.01 0.35 -0.75 4.52 4.16 1l6nA12 MET 198 HB2 0.07 0.07 0.13 -0.04 2.15 2.39 1l6nA12 MET 198 HB3 0.05 -0.02 -0.05 -0.04 2.03 1.97 1l6nA12 MET 198 HG2 0.05 0.04 -0.05 -0.04 2.63 2.63 1l6nA12 MET 198 HG3 0.05 -0.06 0.02 -0.04 2.56 2.53 1l6nA12 MET 198 HE3 0.04 0.01 0.02 -0.04 2.10 2.13 1l6nA12 GLN 199 H 0.05 0.54 -0.38 -0.55 8.47 8.13 1l6nA12 GLN 199 HA 0.03 0.02 0.44 -0.75 4.36 4.10 1l6nA12 GLN 199 HB2 0.03 0.19 0.27 -0.04 2.15 2.60 1l6nA12 GLN 199 HB3 0.02 -0.05 0.01 -0.04 2.02 1.97 1l6nA12 GLN 199 HG2 0.03 -0.02 0.01 -0.04 2.40 2.39 1l6nA12 GLN 199 HG3 0.03 -0.05 -0.06 -0.04 2.39 2.26 1l6nA12 GLN 199 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.91 1l6nA12 GLN 199 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.64 1l6nA12 MET 200 H 0.04 0.56 0.05 -0.55 8.47 8.57 1l6nA12 MET 200 HA 0.02 0.04 0.47 -0.75 4.52 4.30 1l6nA12 MET 200 HB2 0.04 0.07 0.08 -0.04 2.15 2.30 1l6nA12 MET 200 HB3 0.02 -0.02 0.07 -0.04 2.03 2.06 1l6nA12 MET 200 HG2 0.02 -0.05 0.04 -0.04 2.63 2.59 1l6nA12 MET 200 HG3 0.03 0.30 0.14 -0.04 2.56 2.99 1l6nA12 MET 200 HE3 0.03 0.01 -0.05 -0.04 2.10 2.04 1l6nA12 LEU 201 H 0.04 0.62 -0.25 -0.55 8.37 8.24 1l6nA12 LEU 201 HA 0.03 -0.00 0.54 -0.75 4.35 4.16 1l6nA12 LEU 201 HB2 0.03 -0.00 0.02 -0.04 1.64 1.65 1l6nA12 LEU 201 HB3 0.04 0.06 0.12 -0.04 1.64 1.82 1l6nA12 LEU 201 HG 0.01 0.00 -0.17 -0.04 1.64 1.45 1l6nA12 LEU 201 HD13 0.00 -0.03 0.15 -0.04 0.93 1.01 1l6nA12 LEU 201 HD23 -0.05 0.00 -0.02 -0.04 0.89 0.78 1l6nA12 LYS 202 H 0.04 0.63 -0.19 -0.55 8.42 8.34 1l6nA12 LYS 202 HA 0.06 -0.03 0.46 -0.75 4.32 4.06 1l6nA12 LYS 202 HB2 0.05 0.20 0.19 -0.04 1.87 2.27 1l6nA12 LYS 202 HB3 0.03 0.11 0.15 -0.04 1.79 2.05 1l6nA12 LYS 202 HG2 0.04 -0.06 -0.00 -0.04 1.46 1.40 1l6nA12 LYS 202 HG3 0.07 -0.05 0.08 -0.04 1.46 1.52 1l6nA12 LYS 202 HD2 0.04 0.02 -0.00 -0.04 1.69 1.71 1l6nA12 LYS 202 HD3 0.03 0.01 -0.00 -0.04 1.68 1.68 1l6nA12 LYS 202 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.96 1l6nA12 LYS 202 HE3 0.05 -0.02 0.00 -0.04 2.99 2.99 1l6nA12 GLU 203 H 0.02 0.35 -0.35 -0.55 8.60 8.08 1l6nA12 GLU 203 HA -0.00 0.04 0.42 -0.75 4.29 4.00 1l6nA12 GLU 203 HB2 0.01 0.11 0.16 -0.04 2.09 2.33 1l6nA12 GLU 203 HB3 -0.00 0.07 0.04 -0.04 1.99 2.05 1l6nA12 GLU 203 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.28 1l6nA12 GLU 203 HG3 0.00 -0.01 0.02 -0.04 2.34 2.31 1l6nA12 THR 204 H 0.00 0.44 -0.13 -0.55 8.28 8.04 1l6nA12 THR 204 HA -0.04 0.06 0.46 -0.75 4.39 4.12 1l6nA12 THR 204 HB 0.01 0.10 0.25 -0.04 4.32 4.64 1l6nA12 THR 204 HG23 0.01 -0.01 -0.13 -0.04 1.22 1.05 1l6nA12 ILE 205 H 0.01 0.82 0.00 -0.55 8.25 8.53 1l6nA12 ILE 205 HA -0.07 0.03 0.44 -0.75 4.18 3.82 1l6nA12 ILE 205 HB 0.10 0.07 0.17 -0.04 1.89 2.19 1l6nA12 ILE 205 HG12 0.17 -0.08 -0.29 -0.04 1.49 1.24 1l6nA12 ILE 205 HG13 0.06 0.21 0.04 -0.04 1.21 1.47 1l6nA12 ILE 205 HG23 0.45 -0.02 -0.10 -0.04 0.93 1.22 1l6nA12 ILE 205 HD13 -0.01 -0.02 -0.10 -0.04 0.88 0.71 1l6nA12 ASN 206 H -0.01 0.74 -0.05 -0.55 8.53 8.66 1l6nA12 ASN 206 HA -0.06 -0.04 0.37 -0.75 4.76 4.27 1l6nA12 ASN 206 HB2 -0.02 0.14 0.18 -0.04 2.88 3.14 1l6nA12 ASN 206 HB3 -0.02 -0.11 0.04 -0.04 2.79 2.67 1l6nA12 ASN 206 HD21 0.01 -0.04 0.00 -0.04 7.03 6.97 1l6nA12 ASN 206 HD22 0.04 -0.03 0.01 -0.04 7.74 7.71 1l6nA12 GLU 207 H -0.11 0.38 -0.66 -0.55 8.60 7.67 1l6nA12 GLU 207 HA -0.09 -0.03 0.51 -0.75 4.29 3.93 1l6nA12 GLU 207 HB2 -0.05 0.04 0.15 -0.04 2.09 2.19 1l6nA12 GLU 207 HB3 -0.08 0.08 0.26 -0.04 1.99 2.21 1l6nA12 GLU 207 HG2 -0.05 0.01 -0.08 -0.04 2.34 2.17 1l6nA12 GLU 207 HG3 -0.06 -0.14 0.09 -0.04 2.34 2.19 1l6nA12 GLU 208 H -0.40 0.49 -0.21 -0.55 8.60 7.94 1l6nA12 GLU 208 HA -0.28 0.03 0.45 -0.75 4.29 3.74 1l6nA12 GLU 208 HB2 -1.62 0.20 0.28 -0.04 2.09 0.90 1l6nA12 GLU 208 HB3 -1.68 -0.07 0.05 -0.04 1.99 0.25 1l6nA12 GLU 208 HG2 -0.25 0.15 0.09 -0.04 2.34 2.29 1l6nA12 GLU 208 HG3 -0.28 -0.09 0.02 -0.04 2.34 1.95 1l6nA12 ALA 209 H -0.71 0.44 -0.21 -0.55 8.40 7.37 1l6nA12 ALA 209 HA -0.17 0.03 0.55 -0.75 4.34 4.00 1l6nA12 ALA 209 HB3 -0.12 0.06 -0.07 -0.04 1.41 1.24 1l6nA12 ALA 210 H -0.11 0.54 -0.05 -0.55 8.40 8.23 1l6nA12 ALA 210 HA 0.03 -0.03 0.40 -0.75 4.34 3.98 1l6nA12 ALA 210 HB3 -0.02 0.03 0.12 -0.04 1.41 1.50 1l6nA12 GLU 211 H -0.04 0.72 -0.18 -0.55 8.60 8.56 1l6nA12 GLU 211 HA 0.02 0.04 0.41 -0.75 4.29 4.00 1l6nA12 GLU 211 HB2 -0.02 0.25 0.18 -0.04 2.09 2.47 1l6nA12 GLU 211 HB3 0.05 -0.02 -0.04 -0.04 1.99 1.94 1l6nA12 GLU 211 HG2 0.01 -0.02 0.03 -0.04 2.34 2.31 1l6nA12 GLU 211 HG3 -0.00 -0.06 0.02 -0.04 2.34 2.25 1l6nA12 TRP 212 H 0.20 0.37 -0.38 -0.55 7.97 7.61 1l6nA12 TRP 212 HA 0.15 0.06 0.44 -0.75 4.62 4.51 1l6nA12 TRP 212 HB2 0.14 0.19 0.22 -0.04 3.23 3.73 1l6nA12 TRP 212 HB3 0.10 -0.10 0.40 -0.04 3.23 3.59 1l6nA12 TRP 212 HD1 0.10 -0.24 0.00 -0.04 7.22 7.04 1l6nA12 TRP 212 HE1 -0.31 0.09 -0.05 -0.04 10.20 9.88 1l6nA12 TRP 212 HE3 0.27 0.04 0.01 -0.04 7.59 7.87 1l6nA12 TRP 212 HZ2 -0.22 0.01 -0.04 -0.04 7.44 7.15 1l6nA12 TRP 212 HZ3 0.23 0.00 -0.02 -0.04 7.13 7.30 1l6nA12 TRP 212 HH2 0.18 0.00 -0.02 -0.04 7.19 7.31 1l6nA12 ASP 213 H 0.34 0.65 0.20 -0.55 8.40 9.04 1l6nA12 ASP 213 HA 0.16 0.07 0.49 -0.75 4.63 4.59 1l6nA12 ASP 213 HB2 0.20 -0.15 0.25 -0.04 2.71 2.97 1l6nA12 ASP 213 HB3 0.10 0.12 0.03 -0.04 2.70 2.92 1l6nA12 ARG 214 H 0.07 0.40 -0.54 -0.55 8.46 7.83 1l6nA12 ARG 214 HA 0.01 -0.03 0.35 -0.75 4.34 3.92 1l6nA12 ARG 214 HB2 0.02 0.06 0.12 -0.04 1.90 2.05 1l6nA12 ARG 214 HB3 0.01 0.10 0.19 -0.04 1.80 2.06 1l6nA12 ARG 214 HG2 -0.01 -0.04 0.09 -0.04 1.67 1.67 1l6nA12 ARG 214 HG3 -0.00 -0.08 -0.00 -0.04 1.67 1.54 1l6nA12 ARG 214 HD2 -0.01 -0.07 -0.06 -0.04 3.22 3.03 1l6nA12 ARG 214 HD3 -0.02 0.18 -0.45 -0.04 3.22 2.89 1l6nA12 LEU 215 H -0.05 0.50 -0.34 -0.55 8.37 7.93 1l6nA12 LEU 215 HA -0.11 0.11 0.86 -0.75 4.35 4.45 1l6nA12 LEU 215 HB2 -0.18 -0.10 0.16 -0.04 1.64 1.48 1l6nA12 LEU 215 HB3 -0.08 -0.05 0.05 -0.04 1.64 1.52 1l6nA12 LEU 215 HG -0.12 0.29 0.33 -0.04 1.64 2.10 1l6nA12 LEU 215 HD13 -0.63 -0.01 -0.18 -0.04 0.93 0.06 1l6nA12 LEU 215 HD23 -0.03 -0.06 -0.03 -0.04 0.89 0.73 1l6nA12 HIS 216 H -0.07 0.18 -0.29 -0.55 8.41 7.68 1l6nA12 HIS 216 HA -0.20 0.20 0.98 -0.75 4.63 4.85 1l6nA12 HIS 216 HB2 -0.50 0.09 -0.07 -0.04 3.26 2.74 1l6nA12 HIS 216 HB3 -0.12 -0.15 0.10 -0.04 3.20 2.98 1l6nA12 HIS 216 HD2 -0.06 -0.07 -0.01 -0.04 6.97 6.79 1l6nA12 HIS 216 HE1 -1.45 -0.03 -0.03 -0.04 7.75 6.20 1l6nA12 PRO 217 HA -0.01 0.15 0.45 -0.51 4.44 4.53 1l6nA12 PRO 217 HB2 -0.11 -0.00 0.16 -0.04 2.28 2.28 1l6nA12 PRO 217 HB3 -0.07 0.04 0.05 -0.04 2.02 2.00 1l6nA12 PRO 217 HG2 -0.23 -0.03 0.03 -0.04 2.03 1.76 1l6nA12 PRO 217 HG3 -0.13 0.05 0.01 -0.04 2.03 1.92 1l6nA12 PRO 217 HD2 -0.12 0.02 0.13 -0.04 3.68 3.66 1l6nA12 PRO 217 HD3 -0.17 0.43 -0.24 -0.04 3.65 3.64 1l6nA12 VAL 218 H 0.09 0.66 -0.38 -0.55 8.24 8.06 1l6nA12 VAL 218 HA 0.12 0.02 0.17 -0.75 4.13 3.69 1l6nA12 VAL 218 HB 0.05 0.06 -0.16 -0.04 2.12 2.02 1l6nA12 VAL 218 HG13 0.07 -0.01 0.02 -0.04 0.97 1.02 1l6nA12 VAL 218 HG23 0.08 0.01 0.02 -0.04 0.95 1.01 1l6nA12 HIS 219 H 0.21 0.02 -0.39 -0.55 8.41 7.71 1l6nA12 HIS 219 HA 0.03 0.14 0.46 -0.75 4.63 4.50 1l6nA12 HIS 219 HB2 0.03 -0.02 0.02 -0.04 3.26 3.25 1l6nA12 HIS 219 HB3 0.06 -0.03 0.12 -0.04 3.20 3.31 1l6nA12 HIS 219 HD2 0.01 0.04 -0.04 -0.04 6.97 6.94 1l6nA12 HIS 219 HE1 -0.02 -0.02 -0.00 -0.04 7.75 7.66 1l6nA12 ALA 220 H 0.16 0.47 0.40 -0.55 8.40 8.89 1l6nA12 ALA 220 HA 0.07 0.01 0.43 -0.75 4.34 4.09 1l6nA12 ALA 220 HB3 0.08 0.04 -0.08 -0.04 1.41 1.40 1l6nA12 GLY 221 H 0.04 0.08 0.03 -0.55 8.43 8.04 1l6nA12 GLY 221 HA2 0.05 0.20 0.83 -0.51 4.01 4.58 1l6nA12 GLY 221 HA3 0.04 0.04 0.38 -0.51 4.01 3.95 1l6nA12 PRO 222 HA 0.03 0.06 0.59 -0.51 4.44 4.62 1l6nA12 PRO 222 HB2 0.02 0.06 0.02 -0.04 2.28 2.35 1l6nA12 PRO 222 HB3 0.02 0.02 0.10 -0.04 2.02 2.12 1l6nA12 PRO 222 HG2 0.02 0.03 0.12 -0.04 2.03 2.16 1l6nA12 PRO 222 HG3 0.02 0.03 0.10 -0.04 2.03 2.14 1l6nA12 PRO 222 HD2 0.02 0.08 0.21 -0.04 3.68 3.95 1l6nA12 PRO 222 HD3 0.03 0.12 0.21 -0.04 3.65 3.97 1l6nA12 ILE 223 H 0.04 0.13 0.18 -0.55 8.25 8.06 1l6nA12 ILE 223 HA 0.04 0.20 0.84 -0.75 4.18 4.50 1l6nA12 ILE 223 HB 0.08 -0.12 0.08 -0.04 1.89 1.89 1l6nA12 ILE 223 HG12 0.06 0.04 0.01 -0.04 1.49 1.57 1l6nA12 ILE 223 HG13 0.06 0.05 -0.10 -0.04 1.21 1.18 1l6nA12 ILE 223 HG23 0.06 0.05 -0.12 -0.04 0.93 0.87 1l6nA12 ILE 223 HD13 0.10 0.03 -0.21 -0.04 0.88 0.76 1l6nA12 ALA 224 H 0.07 0.07 0.08 -0.55 8.40 8.08 1l6nA12 ALA 224 HA 0.05 0.15 0.39 -0.75 4.34 4.17 1l6nA12 ALA 224 HB3 0.09 0.01 0.04 -0.04 1.41 1.51 1l6nA12 PRO 225 HA 0.03 0.10 0.58 -0.51 4.44 4.64 1l6nA12 PRO 225 HB2 0.02 0.03 0.10 -0.04 2.28 2.39 1l6nA12 PRO 225 HB3 0.02 0.05 0.11 -0.04 2.02 2.17 1l6nA12 PRO 225 HG2 0.03 0.03 0.15 -0.04 2.03 2.19 1l6nA12 PRO 225 HG3 0.02 0.05 0.11 -0.04 2.03 2.18 1l6nA12 PRO 225 HD2 0.04 0.07 0.19 -0.04 3.68 3.94 1l6nA12 PRO 225 HD3 0.04 0.16 0.22 -0.04 3.65 4.02 1l6nA12 GLY 226 H 0.03 0.25 0.20 -0.55 8.43 8.37 1l6nA12 GLY 226 HA2 0.01 0.00 0.37 -0.51 4.01 3.89 1l6nA12 GLY 226 HA3 0.01 0.13 0.72 -0.51 4.01 4.37 1l6nA12 GLN 227 H 0.06 0.06 -0.76 -0.55 8.47 7.29 1l6nA12 GLN 227 HA 0.05 0.07 0.24 -0.75 4.36 3.95 1l6nA12 GLN 227 HB2 0.12 -0.00 -0.07 -0.04 2.15 2.16 1l6nA12 GLN 227 HB3 0.24 -0.03 -0.03 -0.04 2.02 2.16 1l6nA12 GLN 227 HG2 0.24 0.00 -0.01 -0.04 2.40 2.60 1l6nA12 GLN 227 HG3 0.39 0.02 0.02 -0.04 2.39 2.78 1l6nA12 GLN 227 HE21 0.21 0.01 -0.04 -0.04 6.97 7.11 1l6nA12 GLN 227 HE22 0.09 0.02 -0.06 -0.04 7.69 7.70 1l6nA12 MET 228 H 0.28 0.14 0.02 -0.55 8.47 8.36 1l6nA12 MET 228 HA 0.05 0.20 0.96 -0.75 4.52 4.98 1l6nA12 MET 228 HB2 -0.08 0.06 0.06 -0.04 2.15 2.15 1l6nA12 MET 228 HB3 -0.16 0.03 -0.01 -0.04 2.03 1.85 1l6nA12 MET 228 HG2 -0.58 -0.09 0.08 -0.04 2.63 2.00 1l6nA12 MET 228 HG3 -0.56 0.05 0.16 -0.04 2.56 2.17 1l6nA12 MET 228 HE3 -2.63 -0.05 0.01 -0.04 2.10 -0.61 1l6nA12 ARG 229 H 0.12 0.13 -0.09 -0.55 8.46 8.07 1l6nA12 ARG 229 HA 0.16 0.02 0.23 -0.75 4.34 3.99 1l6nA12 ARG 229 HB2 0.09 -0.05 0.08 -0.04 1.90 1.98 1l6nA12 ARG 229 HB3 0.09 -0.02 0.05 -0.04 1.80 1.88 1l6nA12 ARG 229 HG2 0.10 -0.03 -0.32 -0.04 1.67 1.38 1l6nA12 ARG 229 HG3 0.09 0.08 -0.15 -0.04 1.67 1.65 1l6nA12 ARG 229 HD2 0.06 0.05 -0.03 -0.04 3.22 3.26 1l6nA12 ARG 229 HD3 0.07 -0.03 -0.02 -0.04 3.22 3.19 1l6nA12 GLU 230 H 0.11 0.07 0.04 -0.55 8.60 8.27 1l6nA12 GLU 230 HA 0.14 0.08 0.33 -0.75 4.29 4.09 1l6nA12 GLU 230 HB2 0.13 0.05 -0.01 -0.04 2.09 2.21 1l6nA12 GLU 230 HB3 0.10 0.02 0.05 -0.04 1.99 2.12 1l6nA12 GLU 230 HG2 0.12 -0.06 -0.08 -0.04 2.34 2.27 1l6nA12 GLU 230 HG3 0.14 -0.01 -0.23 -0.04 2.34 2.20 1l6nA12 PRO 231 HA 0.11 0.05 0.54 -0.51 4.44 4.63 1l6nA12 PRO 231 HB2 0.07 -0.09 -0.11 -0.04 2.28 2.11 1l6nA12 PRO 231 HB3 0.06 0.03 0.03 -0.04 2.02 2.11 1l6nA12 PRO 231 HG2 0.14 -0.04 0.00 -0.04 2.03 2.08 1l6nA12 PRO 231 HG3 0.31 0.06 0.02 -0.04 2.03 2.38 1l6nA12 PRO 231 HD2 0.17 0.03 0.16 -0.04 3.68 3.99 1l6nA12 PRO 231 HD3 0.30 0.23 0.08 -0.04 3.65 4.22 1l6nA12 ARG 232 H 0.11 0.06 0.18 -0.55 8.46 8.26 1l6nA12 ARG 232 HA 0.29 0.30 0.62 -0.75 4.34 4.80 1l6nA12 ARG 232 HB2 0.18 -0.01 0.21 -0.04 1.90 2.23 1l6nA12 ARG 232 HB3 0.14 0.20 0.13 -0.04 1.80 2.23 1l6nA12 ARG 232 HG2 0.09 -0.20 0.13 -0.04 1.67 1.65 1l6nA12 ARG 232 HG3 0.11 -0.23 -0.02 -0.04 1.67 1.48 1l6nA12 ARG 232 HD2 0.08 0.12 0.04 -0.04 3.22 3.42 1l6nA12 ARG 232 HD3 0.07 0.09 0.05 -0.04 3.22 3.38 1l6nA12 GLY 233 H 0.40 0.26 0.21 -0.55 8.43 8.75 1l6nA12 GLY 233 HA2 0.40 0.14 0.37 -0.51 4.01 4.41 1l6nA12 GLY 233 HA3 0.24 0.05 0.45 -0.51 4.01 4.24 1l6nA12 SER 234 H 0.14 0.10 -0.35 -0.55 8.46 7.80 1l6nA12 SER 234 HA 0.10 0.15 0.43 -0.75 4.49 4.41 1l6nA12 SER 234 HB2 0.07 0.01 0.06 -0.04 3.95 4.04 1l6nA12 SER 234 HB3 0.05 0.00 -0.09 -0.04 3.93 3.85 1l6nA12 ASP 235 H 0.09 0.16 -0.17 -0.55 8.40 7.93 1l6nA12 ASP 235 HA -0.01 -0.18 0.38 -0.75 4.63 4.07 1l6nA12 ASP 235 HB2 0.06 0.18 0.10 -0.04 2.71 3.01 1l6nA12 ASP 235 HB3 0.00 0.08 -0.06 -0.04 2.70 2.68 1l6nA12 ILE 236 H 0.07 0.54 -0.31 -0.55 8.25 8.01 1l6nA12 ILE 236 HA -0.13 0.03 0.33 -0.75 4.18 3.66 1l6nA12 ILE 236 HB 0.13 0.14 0.06 -0.04 1.89 2.18 1l6nA12 ILE 236 HG12 -0.32 -0.03 -0.01 -0.04 1.49 1.10 1l6nA12 ILE 236 HG13 -0.09 -0.04 -0.14 -0.04 1.21 0.90 1l6nA12 ILE 236 HG23 -0.83 0.02 -0.13 -0.04 0.93 -0.05 1l6nA12 ILE 236 HD13 -0.20 0.01 -0.30 -0.04 0.88 0.35 1l6nA12 ALA 237 H 0.08 0.27 -0.45 -0.55 8.40 7.75 1l6nA12 ALA 237 HA -0.35 0.04 0.44 -0.75 4.34 3.71 1l6nA12 ALA 237 HB3 0.09 0.00 0.11 -0.04 1.41 1.58 1l6nA12 GLY 238 H -0.09 0.36 -0.61 -0.55 8.43 7.55 1l6nA12 GLY 238 HA2 -0.11 0.13 0.35 -0.51 4.01 3.88 1l6nA12 GLY 238 HA3 -0.14 -0.03 0.51 -0.51 4.01 3.84 1l6nA12 THR 239 H -0.04 0.25 -0.01 -0.55 8.28 7.94 1l6nA12 THR 239 HA -0.03 0.20 0.67 -0.75 4.39 4.47 1l6nA12 THR 239 HB 0.00 0.07 0.06 -0.04 4.32 4.41 1l6nA12 THR 239 HG23 0.00 -0.02 -0.15 -0.04 1.22 1.01 1l6nA12 THR 240 H -0.02 0.03 -0.03 -0.55 8.28 7.72 1l6nA12 THR 240 HA -0.02 0.25 0.77 -0.75 4.39 4.63 1l6nA12 THR 240 HB -0.01 0.06 0.09 -0.04 4.32 4.42 1l6nA12 THR 240 HG23 0.01 0.01 -0.18 -0.04 1.22 1.01 1l6nA12 SER 241 H -0.06 0.10 -0.31 -0.55 8.46 7.64 1l6nA12 SER 241 HA -0.11 0.19 0.84 -0.75 4.49 4.65 1l6nA12 SER 241 HB2 -0.10 -0.03 0.04 -0.04 3.95 3.83 1l6nA12 SER 241 HB3 -0.18 0.07 -0.03 -0.04 3.93 3.76 1l6nA12 THR 242 H -0.14 0.12 0.10 -0.55 8.28 7.80 1l6nA12 THR 242 HA -0.08 0.25 0.53 -0.75 4.39 4.32 1l6nA12 THR 242 HB -0.10 0.12 0.11 -0.04 4.32 4.41 1l6nA12 THR 242 HG23 -0.11 -0.03 -0.10 -0.04 1.22 0.94 1l6nA12 LEU 243 H -0.07 0.19 0.22 -0.55 8.37 8.16 1l6nA12 LEU 243 HA -0.08 0.17 0.59 -0.75 4.35 4.27 1l6nA12 LEU 243 HB2 -0.06 0.09 0.20 -0.04 1.64 1.83 1l6nA12 LEU 243 HB3 -0.05 -0.01 0.22 -0.04 1.64 1.76 1l6nA12 LEU 243 HG -0.05 0.00 0.06 -0.04 1.64 1.62 1l6nA12 LEU 243 HD13 -0.03 0.03 -0.20 -0.04 0.93 0.69 1l6nA12 LEU 243 HD23 -0.06 -0.02 0.12 -0.04 0.89 0.88 1l6nA12 GLN 244 H -0.06 0.15 0.09 -0.55 8.47 8.11 1l6nA12 GLN 244 HA -0.02 0.07 0.36 -0.75 4.36 4.01 1l6nA12 GLN 244 HB2 -0.05 -0.03 0.14 -0.04 2.15 2.17 1l6nA12 GLN 244 HB3 -0.06 0.08 -0.06 -0.04 2.02 1.94 1l6nA12 GLN 244 HG2 -0.00 -0.00 0.13 -0.04 2.40 2.48 1l6nA12 GLN 244 HG3 -0.01 0.01 0.08 -0.04 2.39 2.43 1l6nA12 GLN 244 HE21 0.01 0.00 0.06 -0.04 6.97 6.99 1l6nA12 GLN 244 HE22 0.00 0.04 0.01 -0.04 7.69 7.70 1l6nA12 GLU 245 H -0.14 -0.04 -0.95 -0.55 8.60 6.92 1l6nA12 GLU 245 HA -0.33 0.11 0.43 -0.75 4.29 3.75 1l6nA12 GLU 245 HB2 -0.24 -0.00 0.01 -0.04 2.09 1.82 1l6nA12 GLU 245 HB3 -0.48 0.09 -0.06 -0.04 1.99 1.50 1l6nA12 GLU 245 HG2 -0.53 0.06 0.02 -0.04 2.34 1.85 1l6nA12 GLU 245 HG3 -0.25 -0.06 -0.04 -0.04 2.34 1.95 1l6nA12 GLN 246 H -0.14 0.38 0.03 -0.55 8.47 8.19 1l6nA12 GLN 246 HA -0.02 0.08 0.46 -0.75 4.36 4.13 1l6nA12 GLN 246 HB2 -0.07 -0.02 0.20 -0.04 2.15 2.22 1l6nA12 GLN 246 HB3 -0.04 -0.05 0.05 -0.04 2.02 1.94 1l6nA12 GLN 246 HG2 -0.15 0.08 0.07 -0.04 2.40 2.36 1l6nA12 GLN 246 HG3 -0.12 0.01 0.04 -0.04 2.39 2.28 1l6nA12 GLN 246 HE21 -0.19 -0.06 -0.16 -0.04 6.97 6.53 1l6nA12 GLN 246 HE22 -0.00 0.01 -0.08 -0.04 7.69 7.58 1l6nA12 ILE 247 H -0.01 0.70 -0.04 -0.55 8.25 8.34 1l6nA12 ILE 247 HA 0.09 0.05 0.34 -0.75 4.18 3.90 1l6nA12 ILE 247 HB 0.03 0.04 0.11 -0.04 1.89 2.04 1l6nA12 ILE 247 HG12 -0.01 0.10 -0.14 -0.04 1.49 1.41 1l6nA12 ILE 247 HG13 0.02 -0.01 -0.09 -0.04 1.21 1.09 1l6nA12 ILE 247 HG23 0.13 0.00 -0.05 -0.04 0.93 0.97 1l6nA12 ILE 247 HD13 0.04 0.01 -0.04 -0.04 0.88 0.85 1l6nA12 GLY 248 H 0.08 0.44 -0.20 -0.55 8.43 8.20 1l6nA12 GLY 248 HA2 0.15 0.03 0.34 -0.51 4.01 4.02 1l6nA12 GLY 248 HA3 0.24 0.09 0.27 -0.51 4.01 4.10 1l6nA12 TRP 249 H 0.41 0.50 -0.15 -0.55 7.97 8.19 1l6nA12 TRP 249 HA -0.01 0.01 0.41 -0.75 4.62 4.27 1l6nA12 TRP 249 HB2 -0.05 0.07 0.28 -0.04 3.23 3.49 1l6nA12 TRP 249 HB3 -0.04 -0.05 0.08 -0.04 3.23 3.18 1l6nA12 TRP 249 HD1 -0.05 -0.06 0.01 -0.04 7.22 7.08 1l6nA12 TRP 249 HE1 -0.07 0.52 0.09 -0.04 10.20 10.69 1l6nA12 TRP 249 HE3 -0.09 -0.15 -0.22 -0.04 7.59 7.09 1l6nA12 TRP 249 HZ2 -0.14 -0.15 -0.02 -0.04 7.44 7.09 1l6nA12 TRP 249 HZ3 -0.15 -0.02 -0.05 -0.04 7.13 6.87 1l6nA12 TRP 249 HH2 -0.17 -0.06 -0.01 -0.04 7.19 6.91 1l6nA12 MET 250 H 0.19 0.49 -0.46 -0.55 8.47 8.15 1l6nA12 MET 250 HA 0.07 0.19 0.55 -0.75 4.52 4.57 1l6nA12 MET 250 HB2 0.09 0.08 0.21 -0.04 2.15 2.48 1l6nA12 MET 250 HB3 0.06 0.04 0.08 -0.04 2.03 2.17 1l6nA12 MET 250 HG2 0.02 -0.01 0.05 -0.04 2.63 2.65 1l6nA12 MET 250 HG3 0.02 -0.19 0.13 -0.04 2.56 2.48 1l6nA12 MET 250 HE3 0.02 -0.04 -0.19 -0.04 2.10 1.85 1l6nA12 THR 251 H 0.10 0.33 -0.07 -0.55 8.28 8.09 1l6nA12 THR 251 HA -0.01 0.16 0.85 -0.75 4.39 4.63 1l6nA12 THR 251 HB -0.04 -0.06 0.16 -0.04 4.32 4.34 1l6nA12 THR 251 HG23 -0.10 0.01 -0.06 -0.04 1.22 1.03 1l6nA12 HIS 252 H 0.11 0.13 -0.52 -0.55 8.41 7.57 1l6nA12 HIS 252 HA -0.06 0.03 0.59 -0.75 4.63 4.45 1l6nA12 HIS 252 HB2 -0.01 0.00 -0.17 -0.04 3.26 3.04 1l6nA12 HIS 252 HB3 -0.31 0.12 0.10 -0.04 3.20 3.07 1l6nA12 HIS 252 HD2 -0.07 -0.04 -0.02 -0.04 6.97 6.80 1l6nA12 HIS 252 HE1 -0.35 0.00 -0.05 -0.04 7.75 7.31 1l6nA12 ASN 253 H -1.51 0.13 0.03 -0.55 8.53 6.64 1l6nA12 ASN 253 HA -0.22 0.13 0.87 -0.75 4.76 4.79 1l6nA12 ASN 253 HB2 -0.37 -0.04 0.10 -0.04 2.88 2.53 1l6nA12 ASN 253 HB3 -0.24 -0.00 0.00 -0.04 2.79 2.51 1l6nA12 ASN 253 HD21 -0.15 -0.03 -0.06 -0.04 7.03 6.75 1l6nA12 ASN 253 HD22 -0.10 -0.01 -0.06 -0.04 7.74 7.53 1l6nA12 PRO 254 HA -0.12 0.08 0.41 -0.51 4.44 4.30 1l6nA12 PRO 254 HB2 -0.05 0.13 -0.06 -0.04 2.28 2.25 1l6nA12 PRO 254 HB3 -0.06 -0.02 0.09 -0.04 2.02 1.99 1l6nA12 PRO 254 HG2 -0.05 0.02 -0.00 -0.04 2.03 1.96 1l6nA12 PRO 254 HG3 -0.05 -0.00 0.05 -0.04 2.03 1.99 1l6nA12 PRO 254 HD2 -0.05 0.05 0.18 -0.04 3.68 3.82 1l6nA12 PRO 254 HD3 -0.07 0.08 0.28 -0.04 3.65 3.90 1l6nA12 PRO 255 HA -0.02 0.10 0.53 -0.51 4.44 4.54 1l6nA12 PRO 255 HB2 -0.02 -0.05 0.07 -0.04 2.28 2.24 1l6nA12 PRO 255 HB3 -0.03 0.07 0.12 -0.04 2.02 2.13 1l6nA12 PRO 255 HG2 -0.03 -0.07 0.14 -0.04 2.03 2.03 1l6nA12 PRO 255 HG3 -0.04 -0.02 0.11 -0.04 2.03 2.03 1l6nA12 PRO 255 HD2 -0.05 0.01 0.21 -0.04 3.68 3.81 1l6nA12 PRO 255 HD3 -0.07 0.02 0.26 -0.04 3.65 3.82 1l6nA12 ILE 256 H -0.01 0.86 0.39 -0.55 8.25 8.94 1l6nA12 ILE 256 HA -0.01 0.17 0.76 -0.75 4.18 4.34 1l6nA12 ILE 256 HB 0.05 -0.01 0.14 -0.04 1.89 2.03 1l6nA12 ILE 256 HG12 -0.07 -0.05 -0.05 -0.04 1.49 1.28 1l6nA12 ILE 256 HG13 -0.13 0.13 -0.22 -0.04 1.21 0.94 1l6nA12 ILE 256 HG23 0.06 -0.03 -0.09 -0.04 0.93 0.83 1l6nA12 ILE 256 HD13 -0.65 -0.01 0.02 -0.04 0.88 0.19 1l6nA12 PRO 257 HA -0.04 0.11 0.52 -0.51 4.44 4.53 1l6nA12 PRO 257 HB2 -0.06 -0.09 0.22 -0.04 2.28 2.31 1l6nA12 PRO 257 HB3 -0.03 0.08 0.12 -0.04 2.02 2.15 1l6nA12 PRO 257 HG2 0.00 -0.00 0.07 -0.04 2.03 2.06 1l6nA12 PRO 257 HG3 0.00 0.09 0.09 -0.04 2.03 2.18 1l6nA12 PRO 257 HD2 0.01 0.05 0.14 -0.04 3.68 3.84 1l6nA12 PRO 257 HD3 -0.00 0.56 0.37 -0.04 3.65 4.54 1l6nA12 VAL 258 H -0.02 0.80 -0.28 -0.55 8.24 8.18 1l6nA12 VAL 258 HA -0.21 0.08 0.39 -0.75 4.13 3.64 1l6nA12 VAL 258 HB 0.02 0.13 0.03 -0.04 2.12 2.26 1l6nA12 VAL 258 HG13 -0.06 -0.02 -0.07 -0.04 0.97 0.78 1l6nA12 VAL 258 HG23 -0.10 0.00 -0.02 -0.04 0.95 0.79 1l6nA12 GLY 259 H -0.07 0.21 -0.03 -0.55 8.43 8.00 1l6nA12 GLY 259 HA2 -0.09 0.01 0.46 -0.51 4.01 3.88 1l6nA12 GLY 259 HA3 -0.07 0.33 0.34 -0.51 4.01 4.10 1l6nA12 GLU 260 H -0.12 0.11 -0.34 -0.55 8.60 7.70 1l6nA12 GLU 260 HA -0.15 0.05 0.46 -0.75 4.29 3.90 1l6nA12 GLU 260 HB2 -0.10 0.13 0.11 -0.04 2.09 2.19 1l6nA12 GLU 260 HB3 -0.10 0.02 0.01 -0.04 1.99 1.89 1l6nA12 GLU 260 HG2 -0.09 -0.02 0.06 -0.04 2.34 2.26 1l6nA12 GLU 260 HG3 -0.08 -0.06 0.06 -0.04 2.34 2.22 1l6nA12 ILE 261 H -0.31 0.36 -0.33 -0.55 8.25 7.42 1l6nA12 ILE 261 HA -0.46 0.05 0.41 -0.75 4.18 3.43 1l6nA12 ILE 261 HB -0.63 0.16 0.20 -0.04 1.89 1.58 1l6nA12 ILE 261 HG12 -0.57 -0.04 -0.00 -0.04 1.49 0.84 1l6nA12 ILE 261 HG13 -0.29 0.12 0.07 -0.04 1.21 1.06 1l6nA12 ILE 261 HG23 -1.14 -0.02 -0.12 -0.04 0.93 -0.39 1l6nA12 ILE 261 HD13 -0.31 -0.03 -0.26 -0.04 0.88 0.24 1l6nA12 TYR 262 H -0.53 0.49 -0.15 -0.55 8.29 7.55 1l6nA12 TYR 262 HA -1.38 0.05 0.47 -0.75 4.56 2.94 1l6nA12 TYR 262 HB2 -0.57 0.11 0.03 -0.04 3.06 2.59 1l6nA12 TYR 262 HB3 -0.33 0.10 0.09 -0.04 2.98 2.80 1l6nA12 TYR 262 HD2 0.02 0.02 -0.14 -0.04 7.15 7.00 1l6nA12 TYR 262 HE2 0.09 -0.02 0.01 -0.04 6.85 6.89 1l6nA12 LYS 263 H -0.21 0.75 -0.03 -0.55 8.42 8.39 1l6nA12 LYS 263 HA -0.10 -0.02 0.36 -0.75 4.32 3.81 1l6nA12 LYS 263 HB2 -0.26 -0.02 0.08 -0.04 1.87 1.62 1l6nA12 LYS 263 HB3 -0.15 0.25 0.16 -0.04 1.79 2.01 1l6nA12 LYS 263 HG2 -0.17 -0.08 0.03 -0.04 1.46 1.20 1l6nA12 LYS 263 HG3 -0.15 0.21 0.08 -0.04 1.46 1.56 1l6nA12 LYS 263 HD2 -0.08 -0.00 -0.38 -0.04 1.69 1.19 1l6nA12 LYS 263 HD3 -0.23 -0.07 -0.23 -0.04 1.68 1.10 1l6nA12 LYS 263 HE2 -0.34 -0.07 -0.05 -0.04 2.99 2.49 1l6nA12 LYS 263 HE3 -0.20 0.00 -0.06 -0.04 2.99 2.69 1l6nA12 ARG 264 H -0.22 0.54 -0.48 -0.55 8.46 7.75 1l6nA12 ARG 264 HA 0.04 0.01 0.40 -0.75 4.34 4.03 1l6nA12 ARG 264 HB2 -0.13 0.27 0.19 -0.04 1.90 2.18 1l6nA12 ARG 264 HB3 0.11 -0.04 -0.06 -0.04 1.80 1.77 1l6nA12 ARG 264 HG2 0.05 -0.05 0.02 -0.04 1.67 1.64 1l6nA12 ARG 264 HG3 -0.02 -0.06 0.01 -0.04 1.67 1.56 1l6nA12 ARG 264 HD2 -0.05 0.05 -0.08 -0.04 3.22 3.11 1l6nA12 ARG 264 HD3 0.04 -0.04 -0.03 -0.04 3.22 3.15 1l6nA12 TRP 265 H -0.10 0.34 -0.33 -0.55 7.97 7.34 1l6nA12 TRP 265 HA -0.01 0.03 0.42 -0.75 4.62 4.31 1l6nA12 TRP 265 HB2 -0.12 0.17 0.23 -0.04 3.23 3.46 1l6nA12 TRP 265 HB3 -0.02 -0.13 0.10 -0.04 3.23 3.14 1l6nA12 TRP 265 HD1 -0.01 -0.11 -0.05 -0.04 7.22 7.01 1l6nA12 TRP 265 HE1 -0.14 -0.04 -0.03 -0.04 10.20 9.95 1l6nA12 TRP 265 HE3 0.26 -0.04 -0.02 -0.04 7.59 7.75 1l6nA12 TRP 265 HZ2 -0.49 -0.01 -0.10 -0.04 7.44 6.80 1l6nA12 TRP 265 HZ3 0.06 -0.00 -0.07 -0.04 7.13 7.08 1l6nA12 TRP 265 HH2 -0.11 0.01 0.13 -0.04 7.19 7.17 1l6nA12 ILE 266 H -0.03 0.54 -0.15 -0.55 8.25 8.07 1l6nA12 ILE 266 HA -0.07 -0.02 0.39 -0.75 4.18 3.73 1l6nA12 ILE 266 HB 0.08 0.21 0.13 -0.04 1.89 2.27 1l6nA12 ILE 266 HG12 -0.28 -0.06 -0.01 -0.04 1.49 1.10 1l6nA12 ILE 266 HG13 -0.55 0.18 0.01 -0.04 1.21 0.81 1l6nA12 ILE 266 HG23 -0.82 -0.03 -0.08 -0.04 0.93 -0.04 1l6nA12 ILE 266 HD13 -0.24 -0.01 -0.09 -0.04 0.88 0.50 1l6nA12 ILE 267 H 0.17 0.49 -0.24 -0.55 8.25 8.12 1l6nA12 ILE 267 HA 0.09 -0.03 0.34 -0.75 4.18 3.82 1l6nA12 ILE 267 HB 0.16 0.11 0.16 -0.04 1.89 2.28 1l6nA12 ILE 267 HG12 0.19 -0.03 -0.03 -0.04 1.49 1.59 1l6nA12 ILE 267 HG13 0.42 -0.06 0.02 -0.04 1.21 1.54 1l6nA12 ILE 267 HG23 0.10 -0.01 -0.14 -0.04 0.93 0.84 1l6nA12 ILE 267 HD13 0.13 0.05 -0.06 -0.04 0.88 0.96 1l6nA12 LEU 268 H 0.12 0.41 -0.49 -0.55 8.37 7.86 1l6nA12 LEU 268 HA 0.08 0.01 0.39 -0.75 4.35 4.08 1l6nA12 LEU 268 HB2 0.16 0.12 0.27 -0.04 1.64 2.15 1l6nA12 LEU 268 HB3 0.07 -0.06 0.06 -0.04 1.64 1.68 1l6nA12 LEU 268 HG 0.09 -0.03 0.04 -0.04 1.64 1.70 1l6nA12 LEU 268 HD13 0.17 -0.01 -0.04 -0.04 0.93 1.01 1l6nA12 LEU 268 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 1l6nA12 GLY 269 H 0.05 0.49 0.01 -0.55 8.43 8.44 1l6nA12 GLY 269 HA2 0.03 0.03 0.44 -0.51 4.01 4.00 1l6nA12 GLY 269 HA3 0.03 0.03 0.37 -0.51 4.01 3.92 1l6nA12 LEU 270 H -0.00 0.72 0.06 -0.55 8.37 8.60 1l6nA12 LEU 270 HA 0.06 -0.04 0.33 -0.75 4.35 3.94 1l6nA12 LEU 270 HB2 0.01 0.08 0.03 -0.04 1.64 1.72 1l6nA12 LEU 270 HB3 0.04 -0.06 0.01 -0.04 1.64 1.59 1l6nA12 LEU 270 HG -0.12 0.15 0.10 -0.04 1.64 1.73 1l6nA12 LEU 270 HD13 -0.53 -0.04 -0.29 -0.04 0.93 0.02 1l6nA12 LEU 270 HD23 -0.04 -0.02 -0.00 -0.04 0.89 0.79 1l6nA12 ASN 271 H 0.05 0.44 -0.82 -0.55 8.53 7.66 1l6nA12 ASN 271 HA 0.07 -0.04 0.39 -0.75 4.76 4.42 1l6nA12 ASN 271 HB2 0.06 0.34 0.27 -0.04 2.88 3.51 1l6nA12 ASN 271 HB3 0.05 -0.05 0.01 -0.04 2.79 2.76 1l6nA12 ASN 271 HD21 0.06 0.02 0.00 -0.04 7.03 7.07 1l6nA12 ASN 271 HD22 0.06 -0.06 -0.02 -0.04 7.74 7.68 1l6nA12 LYS 272 H 0.04 0.47 0.11 -0.55 8.42 8.49 1l6nA12 LYS 272 HA 0.03 0.03 0.47 -0.75 4.32 4.09 1l6nA12 LYS 272 HB2 0.03 0.02 0.14 -0.04 1.87 2.02 1l6nA12 LYS 272 HB3 0.03 0.02 0.16 -0.04 1.79 1.96 1l6nA12 LYS 272 HG2 0.01 -0.01 -0.03 -0.04 1.46 1.38 1l6nA12 LYS 272 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 1l6nA12 LYS 272 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.64 1l6nA12 LYS 272 HD3 0.01 -0.03 -0.10 -0.04 1.68 1.53 1l6nA12 LYS 272 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1l6nA12 LYS 272 HE3 0.00 0.01 -0.02 -0.04 2.99 2.95 1l6nA12 ILE 273 H 0.06 0.68 -0.14 -0.55 8.25 8.30 1l6nA12 ILE 273 HA 0.07 0.02 0.39 -0.75 4.18 3.90 1l6nA12 ILE 273 HB 0.13 0.10 0.09 -0.04 1.89 2.16 1l6nA12 ILE 273 HG12 0.10 -0.05 -0.03 -0.04 1.49 1.46 1l6nA12 ILE 273 HG13 0.07 0.12 -0.14 -0.04 1.21 1.22 1l6nA12 ILE 273 HG23 0.27 -0.02 -0.02 -0.04 0.93 1.12 1l6nA12 ILE 273 HD13 0.08 -0.03 -0.22 -0.04 0.88 0.67 1l6nA12 VAL 274 H 0.08 0.68 -0.17 -0.55 8.24 8.29 1l6nA12 VAL 274 HA 0.08 0.18 0.44 -0.75 4.13 4.08 1l6nA12 VAL 274 HB 0.07 0.10 0.12 -0.04 2.12 2.37 1l6nA12 VAL 274 HG13 0.08 -0.06 -0.22 -0.04 0.97 0.72 1l6nA12 VAL 274 HG23 0.13 -0.09 -0.30 -0.04 0.95 0.65 1l6nA12 ARG 275 H 0.04 0.64 -0.11 -0.55 8.46 8.48 1l6nA12 ARG 275 HA 0.02 -0.01 0.35 -0.75 4.34 3.94 1l6nA12 ARG 275 HB2 0.02 0.08 0.19 -0.04 1.90 2.15 1l6nA12 ARG 275 HB3 0.01 -0.06 0.06 -0.04 1.80 1.77 1l6nA12 ARG 275 HG2 0.02 -0.05 0.06 -0.04 1.67 1.66 1l6nA12 ARG 275 HG3 0.03 0.05 0.07 -0.04 1.67 1.78 1l6nA12 ARG 275 HD2 0.03 -0.00 -0.07 -0.04 3.22 3.13 1l6nA12 ARG 275 HD3 0.02 -0.03 0.00 -0.04 3.22 3.17 1l6nA12 MET 276 H -0.01 0.18 -0.93 -0.55 8.47 7.17 1l6nA12 MET 276 HA -0.08 0.10 0.82 -0.75 4.52 4.60 1l6nA12 MET 276 HB2 -0.05 0.12 0.10 -0.04 2.15 2.28 1l6nA12 MET 276 HB3 -0.12 0.08 0.13 -0.04 2.03 2.09 1l6nA12 MET 276 HG2 -0.23 -0.06 -0.02 -0.04 2.63 2.28 1l6nA12 MET 276 HG3 -0.14 0.00 0.12 -0.04 2.56 2.51 1l6nA12 MET 276 HE3 -0.07 -0.01 0.01 -0.04 2.10 1.98 1l6nA12 TYR 277 H -0.02 0.47 0.15 -0.55 8.29 8.34 1l6nA12 TYR 277 HA -0.24 0.09 0.76 -0.75 4.56 4.43 1l6nA12 TYR 277 HB2 -0.59 0.16 0.21 -0.04 3.06 2.79 1l6nA12 TYR 277 HB3 -0.89 -0.02 0.20 -0.04 2.98 2.23 1l6nA12 TYR 277 HD2 -0.40 0.04 0.06 -0.04 7.15 6.81 1l6nA12 TYR 277 HE2 -0.03 -0.08 0.01 -0.04 6.85 6.71 1l6nA12 SER 278 H -0.03 0.06 -0.61 -0.55 8.46 7.34 1l6nA12 SER 278 HA 0.03 0.04 0.51 -0.75 4.49 4.32 1l6nA12 SER 278 HB2 0.02 -0.03 -0.03 -0.04 3.95 3.86 1l6nA12 SER 278 HB3 0.02 0.01 0.03 -0.04 3.93 3.95 1l6nA12 PRO 279 HA 0.02 0.06 0.54 -0.51 4.44 4.55 1l6nA12 PRO 279 HB2 0.02 -0.00 0.10 -0.04 2.28 2.36 1l6nA12 PRO 279 HB3 0.03 0.02 0.11 -0.04 2.02 2.14 1l6nA12 PRO 279 HG2 0.03 -0.01 0.16 -0.04 2.03 2.17 1l6nA12 PRO 279 HG3 0.04 0.02 0.13 -0.04 2.03 2.18 1l6nA12 PRO 279 HD2 0.03 0.06 0.19 -0.04 3.68 3.92 1l6nA12 PRO 279 HD3 0.05 0.16 0.27 -0.04 3.65 4.09 1l6nA12 THR 280 H 0.00 0.19 0.19 -0.55 8.28 8.11 1l6nA12 THR 280 HA 0.00 0.08 0.64 -0.75 4.39 4.36 1l6nA12 THR 280 HB -0.01 0.08 -0.02 -0.04 4.32 4.33 1l6nA12 THR 280 HG23 -0.00 -0.02 -0.08 -0.04 1.22 1.08 1l6nA12 SER 281 H -0.01 0.40 0.27 -0.55 8.46 8.57 1l6nA12 SER 281 HA -0.00 0.12 0.67 -0.75 4.49 4.52 1l6nA12 SER 281 HB2 -0.01 -0.01 -0.26 -0.04 3.95 3.64 1l6nA12 SER 281 HB3 -0.01 0.02 -0.06 -0.04 3.93 3.83 1l6nA12 ILE 282 H 0.00 0.24 0.24 -0.55 8.25 8.18 1l6nA12 ILE 282 HA -0.02 0.23 0.87 -0.75 4.18 4.50 1l6nA12 ILE 282 HB 0.00 -0.00 0.09 -0.04 1.89 1.94 1l6nA12 ILE 282 HG12 0.01 -0.00 -0.04 -0.04 1.49 1.42 1l6nA12 ILE 282 HG13 0.02 -0.02 0.06 -0.04 1.21 1.22 1l6nA12 ILE 282 HG23 -0.00 0.09 -0.15 -0.04 0.93 0.83 1l6nA12 ILE 282 HD13 0.02 -0.00 -0.07 -0.04 0.88 0.79 1l6nA12 LEU 283 H 0.01 0.36 0.24 -0.55 8.37 8.44 1l6nA12 LEU 283 HA 0.08 0.04 0.44 -0.75 4.35 4.16 1l6nA12 LEU 283 HB2 0.01 0.08 -0.44 -0.04 1.64 1.25 1l6nA12 LEU 283 HB3 0.01 -0.01 -0.09 -0.04 1.64 1.52 1l6nA12 LEU 283 HG 0.01 -0.05 0.18 -0.04 1.64 1.73 1l6nA12 LEU 283 HD13 0.01 0.01 0.17 -0.04 0.93 1.09 1l6nA12 LEU 283 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 1l6nA12 HIS 284 H 0.05 0.33 0.25 -0.55 8.41 8.50 1l6nA12 HIS 284 HA 0.01 0.12 0.50 -0.75 4.63 4.51 1l6nA12 HIS 284 HB2 -0.04 0.01 0.18 -0.04 3.26 3.37 1l6nA12 HIS 284 HB3 -0.02 0.07 -0.32 -0.04 3.20 2.88 1l6nA12 HIS 284 HD2 -0.15 -0.00 -0.11 -0.04 6.97 6.67 1l6nA12 HIS 284 HE1 0.02 -0.00 -0.05 -0.04 7.75 7.67 1l6nA12 HIS 285 H 0.07 0.32 0.22 -0.55 8.41 8.46 1l6nA12 HIS 285 HA -0.20 0.06 0.44 -0.75 4.63 4.18 1l6nA12 HIS 285 HB2 -0.10 0.23 0.23 -0.04 3.26 3.57 1l6nA12 HIS 285 HB3 -0.03 -0.05 -0.18 -0.04 3.20 2.91 1l6nA12 HIS 285 HD2 0.01 0.02 0.13 -0.04 6.97 7.08 1l6nA12 HIS 285 HE1 0.20 -0.01 -0.08 -0.04 7.75 7.80 1l6nA12 HIS 286 H -0.40 0.33 0.24 -0.55 8.41 8.04 1l6nA12 HIS 286 HA -0.43 0.10 0.45 -0.75 4.63 4.00 1l6nA12 HIS 286 HB2 -0.15 0.02 0.17 -0.04 3.26 3.27 1l6nA12 HIS 286 HB3 -0.10 0.18 -0.12 -0.04 3.20 3.12 1l6nA12 HIS 286 HD2 -0.06 0.03 -0.07 -0.04 6.97 6.81 1l6nA12 HIS 286 HE1 0.05 0.00 -0.06 -0.04 7.75 7.70 1l6nA12 HIS 287 H -0.31 0.37 0.22 -0.55 8.41 8.14 1l6nA12 HIS 287 HA -0.33 0.02 0.46 -0.75 4.63 4.03 1l6nA12 HIS 287 HB2 -0.08 -0.04 0.16 -0.04 3.26 3.26 1l6nA12 HIS 287 HB3 -0.17 0.19 -0.14 -0.04 3.20 3.04 1l6nA12 HIS 287 HD2 0.08 0.00 -0.14 -0.04 6.97 6.87 1l6nA12 HIS 287 HE1 0.04 -0.00 -0.08 -0.04 7.75 7.66 1l6nA12 HIS 288 H 0.11 0.08 0.12 -0.55 8.41 8.17 1l6nA12 HIS 288 HA 0.04 0.01 0.37 -0.75 4.63 4.30 1l6nA12 HIS 288 HB2 0.25 -0.02 -0.05 -0.04 3.26 3.40 1l6nA12 HIS 288 HB3 0.08 0.19 -0.08 -0.04 3.20 3.34 1l6nA12 HIS 288 HD2 0.05 0.04 -0.02 -0.04 6.97 6.99 1l6nA12 HIS 288 HE1 0.05 0.02 0.04 -0.04 7.75 7.81 1l6nA12 HIS 289 H -0.81 0.13 0.06 -0.55 8.41 7.25 1l6nA12 HIS 289 HA -0.17 0.17 0.35 -0.75 4.63 4.23 1l6nA12 HIS 289 HB2 -0.24 -0.03 0.09 -0.04 3.26 3.04 1l6nA12 HIS 289 HB3 -0.31 0.03 0.09 -0.04 3.20 2.96 1l6nA12 HIS 289 HD2 -0.08 0.03 0.04 -0.04 6.97 6.91 1l6nA12 HIS 289 HE1 -0.02 0.00 -0.00 -0.04 7.75 7.68