============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 19 0.900 11.206 -40.729 3.676 -99.200 -91.000 PHE 27 1.000 -11.094 -42.179 9.053 -99.200 -91.000 PHE 34 1.000 -6.972 -57.351 3.682 -99.200 -91.000 TYR 47 0.840 -14.045 -50.197 -11.362 -99.200 -91.000 TYR 83 0.840 -9.276 -43.875 -2.449 -99.200 -91.000 HIS 84 0.900 -12.641 -44.726 -9.353 -99.200 -91.000 PHE 85 1.000 -6.297 -49.783 -5.376 -99.200 -91.000 PHE 86 1.000 -7.282 -50.925 -16.205 -99.200 -91.000 TYR 88 0.840 -1.132 -49.833 -18.594 -99.200 -91.000 HIS 90 0.900 3.231 -53.107 -17.750 -99.200 -91.000 HIS 92 0.900 8.838 -56.506 -18.386 -99.200 -91.000 TYR 96 0.840 -0.162 -59.116 -21.508 -99.200 -91.000 PHE 102 1.000 -4.876 -44.353 -5.188 -99.200 -91.000 TYR 104 0.840 -9.346 -39.269 -4.495 -99.200 -91.000 TYR 109 0.840 -21.371 -33.825 -6.393 -99.200 -91.000 TYR 119 0.840 -15.114 -40.085 0.324 -99.200 -91.000 PHE 154 1.000 -2.935 -39.406 -17.004 -99.200 -91.000 TYR 156 0.840 2.360 -43.973 -23.006 -99.200 -91.000 HIS 160 0.900 6.965 -46.386 -20.134 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d8bA12 GLY 1 HA2 0.00 -0.03 0.15 -0.51 4.01 3.62 2d8bA12 GLY 1 HA3 0.00 -0.09 0.19 -0.51 4.01 3.61 2d8bA12 SER 2 H 0.00 0.08 0.04 -0.55 8.46 8.04 2d8bA12 SER 2 HA 0.00 -0.02 0.45 -0.75 4.49 4.17 2d8bA12 SER 2 HB2 0.00 -0.01 0.18 -0.04 3.95 4.08 2d8bA12 SER 2 HB3 0.00 0.06 0.07 -0.04 3.93 4.02 2d8bA12 SER 3 H 0.00 0.11 0.32 -0.55 8.46 8.34 2d8bA12 SER 3 HA 0.00 0.06 0.35 -0.75 4.49 4.15 2d8bA12 SER 3 HB2 0.00 -0.04 0.09 -0.04 3.95 3.96 2d8bA12 SER 3 HB3 0.00 -0.07 0.06 -0.04 3.93 3.89 2d8bA12 GLY 4 H 0.00 0.13 0.09 -0.55 8.43 8.11 2d8bA12 GLY 4 HA2 0.00 -0.04 0.41 -0.51 4.01 3.88 2d8bA12 GLY 4 HA3 0.00 0.14 0.36 -0.51 4.01 4.00 2d8bA12 SER 5 H 0.00 0.11 0.12 -0.55 8.46 8.15 2d8bA12 SER 5 HA 0.00 0.04 0.51 -0.75 4.49 4.29 2d8bA12 SER 5 HB2 0.00 0.01 0.10 -0.04 3.95 4.03 2d8bA12 SER 5 HB3 0.00 -0.00 0.14 -0.04 3.93 4.03 2d8bA12 SER 6 H 0.00 0.19 0.25 -0.55 8.46 8.36 2d8bA12 SER 6 HA 0.00 0.13 0.90 -0.75 4.49 4.77 2d8bA12 SER 6 HB2 0.00 0.10 -0.08 -0.04 3.95 3.93 2d8bA12 SER 6 HB3 0.00 -0.01 0.10 -0.04 3.93 3.98 2d8bA12 GLY 7 H 0.00 0.20 0.19 -0.55 8.43 8.28 2d8bA12 GLY 7 HA2 0.00 0.20 0.64 -0.51 4.01 4.34 2d8bA12 GLY 7 HA3 0.00 0.04 0.29 -0.51 4.01 3.82 2d8bA12 GLU 8 H 0.00 0.21 0.07 -0.55 8.60 8.34 2d8bA12 GLU 8 HA 0.00 0.15 0.86 -0.75 4.29 4.55 2d8bA12 GLU 8 HB2 0.00 0.01 0.07 -0.04 2.09 2.13 2d8bA12 GLU 8 HB3 0.00 0.02 0.23 -0.04 1.99 2.20 2d8bA12 GLU 8 HG2 0.00 0.01 0.04 -0.04 2.34 2.35 2d8bA12 GLU 8 HG3 0.00 0.02 -0.09 -0.04 2.34 2.23 2d8bA12 VAL 9 H 0.00 0.20 -0.05 -0.55 8.24 7.84 2d8bA12 VAL 9 HA -0.00 0.26 0.85 -0.75 4.13 4.49 2d8bA12 VAL 9 HB -0.00 0.00 -0.08 -0.04 2.12 2.00 2d8bA12 VAL 9 HG13 -0.00 -0.05 0.01 -0.04 0.97 0.89 2d8bA12 VAL 9 HG23 -0.00 0.02 -0.00 -0.04 0.95 0.92 2d8bA12 GLN 10 H 0.00 0.00 0.13 -0.55 8.47 8.06 2d8bA12 GLN 10 HA 0.00 0.04 0.34 -0.75 4.36 3.99 2d8bA12 GLN 10 HB2 0.00 0.02 0.15 -0.04 2.15 2.28 2d8bA12 GLN 10 HB3 0.00 -0.04 -0.02 -0.04 2.02 1.92 2d8bA12 GLN 10 HG2 0.00 -0.06 -0.63 -0.04 2.40 1.67 2d8bA12 GLN 10 HG3 0.00 0.19 -0.05 -0.04 2.39 2.49 2d8bA12 GLN 10 HE21 0.00 0.01 0.06 -0.04 6.97 7.00 2d8bA12 GLN 10 HE22 0.00 -0.02 -0.00 -0.04 7.69 7.63 2d8bA12 THR 11 H -0.00 -0.11 -0.42 -0.55 8.28 7.20 2d8bA12 THR 11 HA 0.00 0.17 0.52 -0.75 4.39 4.33 2d8bA12 THR 11 HB -0.00 0.03 -0.03 -0.04 4.32 4.28 2d8bA12 THR 11 HG23 -0.00 -0.03 -0.14 -0.04 1.22 1.00 2d8bA12 ASP 12 H 0.00 0.19 0.09 -0.55 8.40 8.13 2d8bA12 ASP 12 HA 0.00 0.12 0.85 -0.75 4.63 4.84 2d8bA12 ASP 12 HB2 0.00 0.05 0.19 -0.04 2.71 2.92 2d8bA12 ASP 12 HB3 0.00 -0.03 0.05 -0.04 2.70 2.68 2d8bA12 VAL 13 H -0.00 0.23 0.06 -0.55 8.24 7.98 2d8bA12 VAL 13 HA -0.00 0.05 0.29 -0.75 4.13 3.72 2d8bA12 VAL 13 HB -0.00 0.00 0.09 -0.04 2.12 2.17 2d8bA12 VAL 13 HG13 -0.00 -0.02 -0.06 -0.04 0.97 0.85 2d8bA12 VAL 13 HG23 -0.00 0.00 -0.01 -0.04 0.95 0.90 2d8bA12 SER 14 H 0.00 -0.09 -0.45 -0.55 8.46 7.37 2d8bA12 SER 14 HA 0.00 0.00 0.35 -0.75 4.49 4.09 2d8bA12 SER 14 HB2 0.00 0.05 0.06 -0.04 3.95 4.02 2d8bA12 SER 14 HB3 0.00 -0.06 0.05 -0.04 3.93 3.89 2d8bA12 VAL 15 H 0.00 0.06 0.17 -0.55 8.24 7.92 2d8bA12 VAL 15 HA 0.00 0.19 0.76 -0.75 4.13 4.32 2d8bA12 VAL 15 HB 0.00 -0.01 0.04 -0.04 2.12 2.10 2d8bA12 VAL 15 HG13 0.00 0.00 -0.10 -0.04 0.97 0.84 2d8bA12 VAL 15 HG23 -0.00 0.04 -0.02 -0.04 0.95 0.92 2d8bA12 ASP 16 H 0.01 0.11 0.09 -0.55 8.40 8.06 2d8bA12 ASP 16 HA 0.01 0.18 0.85 -0.75 4.63 4.91 2d8bA12 ASP 16 HB2 0.01 0.01 0.00 -0.04 2.71 2.69 2d8bA12 ASP 16 HB3 0.01 0.05 -0.05 -0.04 2.70 2.67 2d8bA12 THR 17 H 0.03 0.22 0.21 -0.55 8.28 8.18 2d8bA12 THR 17 HA 0.03 0.14 0.75 -0.75 4.39 4.55 2d8bA12 THR 17 HB 0.05 0.06 -0.03 -0.04 4.32 4.36 2d8bA12 THR 17 HG23 0.01 0.02 -0.02 -0.04 1.22 1.19 2d8bA12 LYS 18 H 0.06 0.21 0.19 -0.55 8.42 8.33 2d8bA12 LYS 18 HA 0.05 0.22 0.94 -0.75 4.32 4.77 2d8bA12 LYS 18 HB2 0.02 -0.00 0.03 -0.04 1.87 1.87 2d8bA12 LYS 18 HB3 -0.01 -0.00 0.01 -0.04 1.79 1.75 2d8bA12 LYS 18 HG2 -0.01 0.04 -0.04 -0.04 1.46 1.41 2d8bA12 LYS 18 HG3 -0.01 0.10 -0.01 -0.04 1.46 1.50 2d8bA12 LYS 18 HD2 0.00 0.01 -0.16 -0.04 1.69 1.50 2d8bA12 LYS 18 HD3 0.02 -0.22 -0.48 -0.04 1.68 0.95 2d8bA12 LYS 18 HE2 0.00 -0.00 -0.11 -0.04 2.99 2.84 2d8bA12 LYS 18 HE3 0.00 0.01 -0.07 -0.04 2.99 2.90 2d8bA12 HIS 19 H -0.14 0.25 0.10 -0.55 8.41 8.08 2d8bA12 HIS 19 HA -0.01 0.01 0.49 -0.75 4.63 4.37 2d8bA12 HIS 19 HB2 -0.01 -0.00 0.00 -0.04 3.26 3.21 2d8bA12 HIS 19 HB3 -0.01 0.21 -0.01 -0.04 3.20 3.35 2d8bA12 HIS 19 HD2 -0.01 -0.03 -0.38 -0.04 6.97 6.51 2d8bA12 HIS 19 HE1 -0.01 0.00 -0.06 -0.04 7.75 7.64 2d8bA12 GLN 20 H 0.02 0.09 0.20 -0.55 8.47 8.23 2d8bA12 GLN 20 HA -0.08 0.25 0.97 -0.75 4.36 4.74 2d8bA12 GLN 20 HB2 -0.06 0.03 -0.01 -0.04 2.15 2.08 2d8bA12 GLN 20 HB3 -0.03 -0.03 0.06 -0.04 2.02 1.98 2d8bA12 GLN 20 HG2 -0.04 -0.04 -0.15 -0.04 2.40 2.13 2d8bA12 GLN 20 HG3 -0.04 0.03 0.12 -0.04 2.39 2.46 2d8bA12 GLN 20 HE21 -0.03 -0.00 0.02 -0.04 6.97 6.92 2d8bA12 GLN 20 HE22 -0.03 0.05 -0.01 -0.04 7.69 7.66 2d8bA12 THR 21 H 0.03 0.05 0.22 -0.55 8.28 8.04 2d8bA12 THR 21 HA 0.03 0.14 0.45 -0.75 4.39 4.26 2d8bA12 THR 21 HB -0.01 0.17 -0.18 -0.04 4.32 4.26 2d8bA12 THR 21 HG23 -0.03 -0.03 -0.18 -0.04 1.22 0.94 2d8bA12 LEU 22 H 0.01 0.25 0.17 -0.55 8.37 8.25 2d8bA12 LEU 22 HA 0.01 0.17 0.86 -0.75 4.35 4.63 2d8bA12 LEU 22 HB2 0.01 -0.01 0.03 -0.04 1.64 1.62 2d8bA12 LEU 22 HB3 0.00 0.02 0.02 -0.04 1.64 1.63 2d8bA12 LEU 22 HG 0.03 -0.12 -0.51 -0.04 1.64 1.00 2d8bA12 LEU 22 HD13 -0.01 0.01 -0.08 -0.04 0.93 0.81 2d8bA12 LEU 22 HD23 0.00 0.03 -0.01 -0.04 0.89 0.87 2d8bA12 GLN 23 H 0.00 0.29 0.12 -0.55 8.47 8.33 2d8bA12 GLN 23 HA -0.00 0.07 0.70 -0.75 4.36 4.37 2d8bA12 GLN 23 HB2 -0.01 -0.00 -0.01 -0.04 2.15 2.08 2d8bA12 GLN 23 HB3 -0.01 -0.03 0.08 -0.04 2.02 2.01 2d8bA12 GLN 23 HG2 -0.01 0.09 -0.22 -0.04 2.40 2.21 2d8bA12 GLN 23 HG3 -0.03 -0.02 0.06 -0.04 2.39 2.36 2d8bA12 GLN 23 HE21 0.00 -0.06 0.10 -0.04 6.97 6.98 2d8bA12 GLN 23 HE22 -0.00 0.06 0.15 -0.04 7.69 7.86 2d8bA12 GLY 24 H 0.00 0.16 0.14 -0.55 8.43 8.18 2d8bA12 GLY 24 HA2 0.01 0.13 0.48 -0.51 4.01 4.11 2d8bA12 GLY 24 HA3 0.01 0.01 0.34 -0.51 4.01 3.86 2d8bA12 VAL 25 H 0.00 -0.06 -0.46 -0.55 8.24 7.18 2d8bA12 VAL 25 HA 0.07 0.20 0.77 -0.75 4.13 4.41 2d8bA12 VAL 25 HB -0.05 0.08 -0.16 -0.04 2.12 1.94 2d8bA12 VAL 25 HG13 -0.00 -0.01 -0.04 -0.04 0.97 0.87 2d8bA12 VAL 25 HG23 -0.02 -0.01 -0.07 -0.04 0.95 0.81 2d8bA12 ALA 26 H 0.22 0.14 -0.03 -0.55 8.40 8.17 2d8bA12 ALA 26 HA 0.08 0.00 0.45 -0.75 4.34 4.12 2d8bA12 ALA 26 HB3 0.05 0.06 -0.04 -0.04 1.41 1.44 2d8bA12 PHE 27 H 0.22 0.10 0.08 -0.55 8.34 8.19 2d8bA12 PHE 27 HA -0.01 0.25 0.84 -0.75 4.62 4.95 2d8bA12 PHE 27 HB2 -0.02 -0.05 0.04 -0.04 3.15 3.08 2d8bA12 PHE 27 HB3 -0.01 -0.02 -0.02 -0.04 3.06 2.97 2d8bA12 PHE 27 HD2 -0.02 -0.17 -0.45 -0.04 7.28 6.60 2d8bA12 PHE 27 HE2 -0.01 0.02 -0.06 -0.04 7.38 7.29 2d8bA12 PHE 27 HZ -0.00 0.01 -0.05 -0.04 7.32 7.24 2d8bA12 PRO 28 HA 0.01 0.11 0.43 -0.51 4.44 4.48 2d8bA12 PRO 28 HB2 -0.02 0.04 -0.02 -0.04 2.28 2.24 2d8bA12 PRO 28 HB3 -0.04 0.06 0.12 -0.04 2.02 2.12 2d8bA12 PRO 28 HG2 -0.05 -0.08 0.11 -0.04 2.03 1.98 2d8bA12 PRO 28 HG3 -0.10 0.10 0.13 -0.04 2.03 2.11 2d8bA12 PRO 28 HD2 -0.19 0.11 0.29 -0.04 3.68 3.85 2d8bA12 PRO 28 HD3 -0.15 0.20 0.26 -0.04 3.65 3.92 2d8bA12 ILE 29 H -0.01 0.16 0.16 -0.55 8.25 8.02 2d8bA12 ILE 29 HA 0.06 0.13 0.86 -0.75 4.18 4.48 2d8bA12 ILE 29 HB 0.05 0.08 0.07 -0.04 1.89 2.05 2d8bA12 ILE 29 HG12 0.27 -0.03 -0.05 -0.04 1.49 1.63 2d8bA12 ILE 29 HG13 0.13 0.10 -0.10 -0.04 1.21 1.30 2d8bA12 ILE 29 HG23 -0.11 -0.01 0.05 -0.04 0.93 0.83 2d8bA12 ILE 29 HD13 0.15 -0.00 -0.02 -0.04 0.88 0.97 2d8bA12 SER 30 H 0.07 0.45 0.25 -0.55 8.46 8.68 2d8bA12 SER 30 HA 0.02 0.15 0.60 -0.75 4.49 4.51 2d8bA12 SER 30 HB2 0.07 0.01 0.25 -0.04 3.95 4.23 2d8bA12 SER 30 HB3 0.05 -0.11 0.07 -0.04 3.93 3.89 2d8bA12 ARG 31 H 0.03 0.20 0.17 -0.55 8.46 8.30 2d8bA12 ARG 31 HA 0.06 0.15 0.37 -0.75 4.34 4.16 2d8bA12 ARG 31 HB2 0.01 0.10 0.15 -0.04 1.90 2.12 2d8bA12 ARG 31 HB3 0.03 -0.10 0.19 -0.04 1.80 1.89 2d8bA12 ARG 31 HG2 0.03 0.05 0.00 -0.04 1.67 1.71 2d8bA12 ARG 31 HG3 0.05 -0.01 -0.24 -0.04 1.67 1.43 2d8bA12 ARG 31 HD2 0.09 -0.02 -0.04 -0.04 3.22 3.21 2d8bA12 ARG 31 HD3 0.03 0.01 0.05 -0.04 3.22 3.27 2d8bA12 ASP 32 H 0.05 0.12 -0.01 -0.55 8.40 8.01 2d8bA12 ASP 32 HA 0.06 0.12 0.35 -0.75 4.63 4.41 2d8bA12 ASP 32 HB2 0.05 -0.13 0.10 -0.04 2.71 2.70 2d8bA12 ASP 32 HB3 0.05 0.09 -0.00 -0.04 2.70 2.80 2d8bA12 ALA 33 H 0.08 -0.01 -0.36 -0.55 8.40 7.56 2d8bA12 ALA 33 HA 0.07 0.02 0.28 -0.75 4.34 3.95 2d8bA12 ALA 33 HB3 0.09 -0.02 -0.03 -0.04 1.41 1.40 2d8bA12 PHE 34 H 0.20 0.68 -0.15 -0.55 8.34 8.52 2d8bA12 PHE 34 HA -0.02 -0.00 0.42 -0.75 4.62 4.27 2d8bA12 PHE 34 HB2 -0.00 0.05 0.03 -0.04 3.15 3.18 2d8bA12 PHE 34 HB3 -0.00 0.09 0.11 -0.04 3.06 3.22 2d8bA12 PHE 34 HD2 -0.02 0.00 -0.09 -0.04 7.28 7.13 2d8bA12 PHE 34 HE2 -0.03 0.01 -0.10 -0.04 7.38 7.22 2d8bA12 PHE 34 HZ -0.03 0.01 -0.10 -0.04 7.32 7.17 2d8bA12 GLN 35 H 0.14 0.65 -0.06 -0.55 8.47 8.66 2d8bA12 GLN 35 HA -0.01 -0.00 0.34 -0.75 4.36 3.94 2d8bA12 GLN 35 HB2 0.04 0.13 0.07 -0.04 2.15 2.35 2d8bA12 GLN 35 HB3 0.03 -0.03 0.06 -0.04 2.02 2.04 2d8bA12 GLN 35 HG2 0.13 -0.02 0.04 -0.04 2.40 2.52 2d8bA12 GLN 35 HG3 0.08 -0.07 -0.17 -0.04 2.39 2.20 2d8bA12 GLN 35 HE21 0.09 0.01 -0.03 -0.04 6.97 7.00 2d8bA12 GLN 35 HE22 0.05 0.01 -0.03 -0.04 7.69 7.68 2d8bA12 ALA 36 H -0.01 0.35 -0.64 -0.55 8.40 7.55 2d8bA12 ALA 36 HA -0.01 0.03 0.45 -0.75 4.34 4.05 2d8bA12 ALA 36 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 2d8bA12 LEU 37 H -0.18 0.39 -0.02 -0.55 8.37 8.02 2d8bA12 LEU 37 HA -0.26 0.02 0.44 -0.75 4.35 3.79 2d8bA12 LEU 37 HB2 -0.44 0.12 0.17 -0.04 1.64 1.45 2d8bA12 LEU 37 HB3 -0.36 -0.03 0.02 -0.04 1.64 1.22 2d8bA12 LEU 37 HG -0.24 -0.01 0.03 -0.04 1.64 1.37 2d8bA12 LEU 37 HD13 -0.62 -0.01 -0.03 -0.04 0.93 0.24 2d8bA12 LEU 37 HD23 -0.07 -0.03 0.03 -0.04 0.89 0.78 2d8bA12 GLU 38 H -0.36 0.55 -0.20 -0.55 8.60 8.04 2d8bA12 GLU 38 HA -0.27 0.04 0.34 -0.75 4.29 3.64 2d8bA12 GLU 38 HB2 -0.13 0.14 0.12 -0.04 2.09 2.18 2d8bA12 GLU 38 HB3 -0.11 0.00 -0.02 -0.04 1.99 1.82 2d8bA12 GLU 38 HG2 -0.87 0.00 -0.04 -0.04 2.34 1.40 2d8bA12 GLU 38 HG3 -0.17 -0.07 -0.17 -0.04 2.34 1.89 2d8bA12 LYS 39 H -0.10 0.43 -0.19 -0.55 8.42 8.01 2d8bA12 LYS 39 HA -0.04 0.07 0.36 -0.75 4.32 3.95 2d8bA12 LYS 39 HB2 -0.03 0.18 0.14 -0.04 1.87 2.12 2d8bA12 LYS 39 HB3 -0.02 -0.11 -0.07 -0.04 1.79 1.55 2d8bA12 LYS 39 HG2 -0.01 -0.00 0.01 -0.04 1.46 1.42 2d8bA12 LYS 39 HG3 -0.02 0.04 0.05 -0.04 1.46 1.49 2d8bA12 LYS 39 HD2 0.01 -0.03 -0.07 -0.04 1.69 1.56 2d8bA12 LYS 39 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 2d8bA12 LYS 39 HE2 -0.00 0.12 0.04 -0.04 2.99 3.11 2d8bA12 LYS 39 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.90 2d8bA12 LEU 40 H -0.09 0.38 -0.28 -0.55 8.37 7.83 2d8bA12 LEU 40 HA -0.04 -0.01 0.39 -0.75 4.35 3.93 2d8bA12 LEU 40 HB2 -0.10 0.04 0.10 -0.04 1.64 1.64 2d8bA12 LEU 40 HB3 -0.17 0.14 0.03 -0.04 1.64 1.59 2d8bA12 LEU 40 HG -0.04 0.01 0.00 -0.04 1.64 1.57 2d8bA12 LEU 40 HD13 0.04 0.08 -0.14 -0.04 0.93 0.87 2d8bA12 LEU 40 HD23 -0.15 -0.02 -0.11 -0.04 0.89 0.57 2d8bA12 SER 41 H -0.11 0.43 -0.47 -0.55 8.46 7.76 2d8bA12 SER 41 HA -0.07 0.04 0.53 -0.75 4.49 4.24 2d8bA12 SER 41 HB2 -0.07 -0.01 0.11 -0.04 3.95 3.94 2d8bA12 SER 41 HB3 -0.13 -0.01 0.12 -0.04 3.93 3.87 2d8bA12 LYS 42 H -0.05 0.34 -0.21 -0.55 8.42 7.94 2d8bA12 LYS 42 HA -0.02 0.15 0.71 -0.75 4.32 4.40 2d8bA12 LYS 42 HB2 -0.03 -0.02 0.09 -0.04 1.87 1.87 2d8bA12 LYS 42 HB3 -0.02 -0.04 0.14 -0.04 1.79 1.83 2d8bA12 LYS 42 HG2 -0.03 0.02 -0.09 -0.04 1.46 1.32 2d8bA12 LYS 42 HG3 -0.04 0.19 -0.04 -0.04 1.46 1.53 2d8bA12 LYS 42 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 2d8bA12 LYS 42 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 2d8bA12 LYS 42 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.88 2d8bA12 LYS 42 HE3 -0.03 -0.04 -0.16 -0.04 2.99 2.72 2d8bA12 LYS 43 H -0.03 0.23 -0.67 -0.55 8.42 7.39 2d8bA12 LYS 43 HA -0.01 0.05 0.27 -0.75 4.32 3.87 2d8bA12 LYS 43 HB2 -0.01 0.13 0.02 -0.04 1.87 1.98 2d8bA12 LYS 43 HB3 -0.01 -0.07 0.10 -0.04 1.79 1.78 2d8bA12 LYS 43 HG2 0.00 -0.06 -0.05 -0.04 1.46 1.30 2d8bA12 LYS 43 HG3 -0.01 0.07 -0.08 -0.04 1.46 1.41 2d8bA12 LYS 43 HD2 -0.01 0.08 -0.31 -0.04 1.69 1.41 2d8bA12 LYS 43 HD3 -0.01 0.03 -0.26 -0.04 1.68 1.40 2d8bA12 LYS 43 HE2 0.00 -0.07 -0.03 -0.04 2.99 2.86 2d8bA12 LYS 43 HE3 -0.01 0.07 0.00 -0.04 2.99 3.02 2d8bA12 GLN 44 H -0.02 0.27 -0.12 -0.55 8.47 8.05 2d8bA12 GLN 44 HA -0.00 0.21 0.80 -0.75 4.36 4.61 2d8bA12 GLN 44 HB2 -0.01 -0.13 -0.06 -0.04 2.15 1.91 2d8bA12 GLN 44 HB3 0.00 -0.04 0.01 -0.04 2.02 1.95 2d8bA12 GLN 44 HG2 -0.01 0.24 -0.38 -0.04 2.40 2.20 2d8bA12 GLN 44 HG3 -0.02 0.01 0.04 -0.04 2.39 2.38 2d8bA12 GLN 44 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.89 2d8bA12 GLN 44 HE22 -0.01 -0.04 -0.02 -0.04 7.69 7.58 2d8bA12 LEU 45 H 0.00 0.09 -0.02 -0.55 8.37 7.89 2d8bA12 LEU 45 HA 0.03 0.21 0.74 -0.75 4.35 4.57 2d8bA12 LEU 45 HB2 0.09 -0.04 0.11 -0.04 1.64 1.76 2d8bA12 LEU 45 HB3 0.05 0.08 -0.10 -0.04 1.64 1.64 2d8bA12 LEU 45 HG 0.02 -0.07 -0.20 -0.04 1.64 1.34 2d8bA12 LEU 45 HD13 0.02 -0.02 -0.18 -0.04 0.93 0.71 2d8bA12 LEU 45 HD23 0.05 0.06 -0.03 -0.04 0.89 0.94 2d8bA12 ASN 46 H 0.09 0.17 0.15 -0.55 8.53 8.40 2d8bA12 ASN 46 HA 0.01 0.20 0.85 -0.75 4.76 5.07 2d8bA12 ASN 46 HB2 0.02 0.13 0.29 -0.04 2.88 3.28 2d8bA12 ASN 46 HB3 -0.25 -0.16 0.30 -0.04 2.79 2.64 2d8bA12 ASN 46 HD21 0.04 -0.07 0.04 -0.04 7.03 6.99 2d8bA12 ASN 46 HD22 0.01 0.10 -0.15 -0.04 7.74 7.66 2d8bA12 TYR 47 H 0.17 0.13 -0.04 -0.55 8.29 8.00 2d8bA12 TYR 47 HA 0.22 0.17 0.47 -0.75 4.56 4.67 2d8bA12 TYR 47 HB2 0.17 0.10 -0.23 -0.04 3.06 3.07 2d8bA12 TYR 47 HB3 0.12 0.21 -0.03 -0.04 2.98 3.23 2d8bA12 TYR 47 HD2 0.18 -0.06 -0.16 -0.04 7.15 7.07 2d8bA12 TYR 47 HE2 0.11 0.00 -0.14 -0.04 6.85 6.78 2d8bA12 VAL 48 H -0.07 0.09 0.16 -0.55 8.24 7.87 2d8bA12 VAL 48 HA 0.06 0.21 1.02 -0.75 4.13 4.67 2d8bA12 VAL 48 HB 0.30 -0.08 0.14 -0.04 2.12 2.43 2d8bA12 VAL 48 HG13 0.07 0.00 -0.14 -0.04 0.97 0.86 2d8bA12 VAL 48 HG23 0.03 0.05 -0.20 -0.04 0.95 0.80 2d8bA12 GLN 49 H 0.05 0.43 0.13 -0.55 8.47 8.53 2d8bA12 GLN 49 HA -0.08 0.51 0.95 -0.75 4.36 4.98 2d8bA12 GLN 49 HB2 0.14 -0.01 -0.02 -0.04 2.15 2.22 2d8bA12 GLN 49 HB3 0.11 -0.18 0.22 -0.04 2.02 2.14 2d8bA12 GLN 49 HG2 0.07 -0.08 -0.15 -0.04 2.40 2.21 2d8bA12 GLN 49 HG3 0.04 0.17 0.02 -0.04 2.39 2.58 2d8bA12 GLN 49 HE21 0.31 0.05 -0.09 -0.04 6.97 7.20 2d8bA12 GLN 49 HE22 0.22 0.03 -0.09 -0.04 7.69 7.82 2d8bA12 LEU 50 H 0.08 0.32 0.27 -0.55 8.37 8.50 2d8bA12 LEU 50 HA 0.11 0.05 1.09 -0.75 4.35 4.85 2d8bA12 LEU 50 HB2 0.36 -0.02 0.02 -0.04 1.64 1.95 2d8bA12 LEU 50 HB3 0.18 0.08 0.12 -0.04 1.64 1.97 2d8bA12 LEU 50 HG 0.22 0.01 -0.29 -0.04 1.64 1.54 2d8bA12 LEU 50 HD13 0.23 0.01 -0.07 -0.04 0.93 1.06 2d8bA12 LEU 50 HD23 0.09 0.01 -0.13 -0.04 0.89 0.83 2d8bA12 GLU 51 H 0.09 0.60 0.31 -0.55 8.60 9.06 2d8bA12 GLU 51 HA -0.10 0.09 0.57 -0.75 4.29 4.11 2d8bA12 GLU 51 HB2 0.17 0.03 0.19 -0.04 2.09 2.44 2d8bA12 GLU 51 HB3 0.09 0.08 -0.25 -0.04 1.99 1.88 2d8bA12 GLU 51 HG2 0.07 -0.02 -0.32 -0.04 2.34 2.03 2d8bA12 GLU 51 HG3 0.05 -0.04 -0.47 -0.04 2.34 1.84 2d8bA12 ILE 52 H -0.67 0.21 0.18 -0.55 8.25 7.41 2d8bA12 ILE 52 HA -0.06 0.21 1.00 -0.75 4.18 4.59 2d8bA12 ILE 52 HB -0.32 0.03 -0.07 -0.04 1.89 1.50 2d8bA12 ILE 52 HG12 0.10 -0.05 -0.05 -0.04 1.49 1.45 2d8bA12 ILE 52 HG13 -0.45 0.02 -0.14 -0.04 1.21 0.61 2d8bA12 ILE 52 HG23 -1.03 -0.00 -0.06 -0.04 0.93 -0.20 2d8bA12 ILE 52 HD13 0.00 0.01 -0.47 -0.04 0.88 0.38 2d8bA12 ASP 53 H 0.08 0.71 0.35 -0.55 8.40 8.99 2d8bA12 ASP 53 HA 0.08 0.15 0.81 -0.75 4.63 4.92 2d8bA12 ASP 53 HB2 0.06 0.20 0.17 -0.04 2.71 3.10 2d8bA12 ASP 53 HB3 0.07 -0.25 0.11 -0.04 2.70 2.59 2d8bA12 ILE 54 H 0.10 0.22 0.23 -0.55 8.25 8.26 2d8bA12 ILE 54 HA 0.14 0.19 0.59 -0.75 4.18 4.34 2d8bA12 ILE 54 HB 0.08 -0.00 0.08 -0.04 1.89 2.01 2d8bA12 ILE 54 HG12 0.17 0.03 0.07 -0.04 1.49 1.72 2d8bA12 ILE 54 HG13 0.12 -0.01 0.03 -0.04 1.21 1.31 2d8bA12 ILE 54 HG23 0.08 0.01 0.03 -0.04 0.93 1.01 2d8bA12 ILE 54 HD13 0.13 0.01 -0.09 -0.04 0.88 0.90 2d8bA12 LYS 55 H 0.07 -0.06 -0.00 -0.55 8.42 7.86 2d8bA12 LYS 55 HA 0.04 0.25 0.73 -0.75 4.32 4.59 2d8bA12 LYS 55 HB2 0.03 0.09 0.02 -0.04 1.87 1.97 2d8bA12 LYS 55 HB3 0.04 0.01 0.05 -0.04 1.79 1.85 2d8bA12 LYS 55 HG2 0.05 -0.18 0.13 -0.04 1.46 1.42 2d8bA12 LYS 55 HG3 0.03 0.08 -0.07 -0.04 1.46 1.46 2d8bA12 LYS 55 HD2 0.03 0.02 -0.00 -0.04 1.69 1.70 2d8bA12 LYS 55 HD3 0.03 0.06 -0.01 -0.04 1.68 1.72 2d8bA12 LYS 55 HE2 0.03 0.05 0.01 -0.04 2.99 3.05 2d8bA12 LYS 55 HE3 0.04 -0.02 0.03 -0.04 2.99 3.00 2d8bA12 ASN 56 H 0.04 -0.14 -0.07 -0.55 8.53 7.82 2d8bA12 ASN 56 HA -0.00 0.23 0.61 -0.75 4.76 4.84 2d8bA12 ASN 56 HB2 0.03 -0.13 0.03 -0.04 2.88 2.78 2d8bA12 ASN 56 HB3 0.01 0.07 -0.08 -0.04 2.79 2.74 2d8bA12 ASN 56 HD21 0.03 -0.09 0.00 -0.04 7.03 6.93 2d8bA12 ASN 56 HD22 0.02 0.06 -0.03 -0.04 7.74 7.75 2d8bA12 GLU 57 H 0.06 -0.09 -0.42 -0.55 8.60 7.61 2d8bA12 GLU 57 HA 0.20 0.16 0.36 -0.75 4.29 4.26 2d8bA12 GLU 57 HB2 -0.21 0.22 0.06 -0.04 2.09 2.11 2d8bA12 GLU 57 HB3 -0.61 -0.04 0.12 -0.04 1.99 1.41 2d8bA12 GLU 57 HG2 0.05 0.03 -0.16 -0.04 2.34 2.22 2d8bA12 GLU 57 HG3 -0.04 0.07 -0.48 -0.04 2.34 1.86 2d8bA12 THR 58 H 0.21 0.11 0.19 -0.55 8.28 8.25 2d8bA12 THR 58 HA 0.19 0.12 0.42 -0.75 4.39 4.36 2d8bA12 THR 58 HB -0.04 0.34 -0.13 -0.04 4.32 4.45 2d8bA12 THR 58 HG23 0.03 -0.07 -0.39 -0.04 1.22 0.75 2d8bA12 ILE 59 H 0.13 0.67 0.16 -0.55 8.25 8.66 2d8bA12 ILE 59 HA 0.07 0.15 0.80 -0.75 4.18 4.45 2d8bA12 ILE 59 HB 0.09 -0.11 0.27 -0.04 1.89 2.10 2d8bA12 ILE 59 HG12 0.14 0.16 -0.03 -0.04 1.49 1.72 2d8bA12 ILE 59 HG13 0.07 0.06 -0.10 -0.04 1.21 1.21 2d8bA12 ILE 59 HG23 0.10 0.05 -0.04 -0.04 0.93 1.00 2d8bA12 ILE 59 HD13 0.03 0.01 -0.13 -0.04 0.88 0.75 2d8bA12 ILE 60 H 0.06 0.34 0.38 -0.55 8.25 8.47 2d8bA12 ILE 60 HA 0.06 -0.00 0.77 -0.75 4.18 4.25 2d8bA12 ILE 60 HB 0.05 -0.01 0.11 -0.04 1.89 2.00 2d8bA12 ILE 60 HG12 0.05 -0.02 -0.06 -0.04 1.49 1.42 2d8bA12 ILE 60 HG13 0.06 0.03 -0.33 -0.04 1.21 0.92 2d8bA12 ILE 60 HG23 0.05 0.01 -0.10 -0.04 0.93 0.85 2d8bA12 ILE 60 HD13 0.06 -0.01 -0.09 -0.04 0.88 0.80 2d8bA12 LEU 61 H 0.06 0.04 0.12 -0.55 8.37 8.05 2d8bA12 LEU 61 HA 0.08 0.13 0.78 -0.75 4.35 4.58 2d8bA12 LEU 61 HB2 0.06 -0.23 -0.26 -0.04 1.64 1.17 2d8bA12 LEU 61 HB3 0.06 0.05 -0.11 -0.04 1.64 1.60 2d8bA12 LEU 61 HG 0.06 0.01 -0.07 -0.04 1.64 1.61 2d8bA12 LEU 61 HD13 0.05 -0.04 -0.18 -0.04 0.93 0.72 2d8bA12 LEU 61 HD23 0.07 0.06 -0.11 -0.04 0.89 0.88 2d8bA12 ALA 62 H 0.08 0.51 0.44 -0.55 8.40 8.89 2d8bA12 ALA 62 HA 0.07 0.11 0.75 -0.75 4.34 4.52 2d8bA12 ALA 62 HB3 0.08 -0.01 -0.20 -0.04 1.41 1.24 2d8bA12 ASN 63 H 0.09 0.63 0.39 -0.55 8.53 9.09 2d8bA12 ASN 63 HA 0.09 0.13 0.47 -0.75 4.76 4.70 2d8bA12 ASN 63 HB2 0.12 0.11 -0.31 -0.04 2.88 2.76 2d8bA12 ASN 63 HB3 0.19 -0.05 -0.08 -0.04 2.79 2.81 2d8bA12 ASN 63 HD21 0.22 -0.00 -0.11 -0.04 7.03 7.10 2d8bA12 ASN 63 HD22 0.11 0.03 -0.08 -0.04 7.74 7.76 2d8bA12 THR 64 H 0.12 0.21 0.03 -0.55 8.28 8.08 2d8bA12 THR 64 HA 0.16 0.11 0.70 -0.75 4.39 4.60 2d8bA12 THR 64 HB 0.07 0.04 0.06 -0.04 4.32 4.46 2d8bA12 THR 64 HG23 0.07 0.01 0.15 -0.04 1.22 1.40 2d8bA12 GLU 65 H 0.28 0.25 0.12 -0.55 8.60 8.71 2d8bA12 GLU 65 HA 0.08 0.19 0.73 -0.75 4.29 4.53 2d8bA12 GLU 65 HB2 0.04 0.07 -0.04 -0.04 2.09 2.12 2d8bA12 GLU 65 HB3 0.04 -0.06 0.19 -0.04 1.99 2.12 2d8bA12 GLU 65 HG2 0.11 -0.27 -0.58 -0.04 2.34 1.56 2d8bA12 GLU 65 HG3 0.06 0.04 -0.08 -0.04 2.34 2.31 2d8bA12 ASN 66 H 0.03 0.15 0.16 -0.55 8.53 8.33 2d8bA12 ASN 66 HA 0.09 0.06 0.82 -0.75 4.76 4.97 2d8bA12 ASN 66 HB2 0.04 0.03 -0.01 -0.04 2.88 2.90 2d8bA12 ASN 66 HB3 0.04 0.06 0.06 -0.04 2.79 2.91 2d8bA12 ASN 66 HD21 0.03 0.00 0.07 -0.04 7.03 7.10 2d8bA12 ASN 66 HD22 0.02 0.03 0.06 -0.04 7.74 7.81 2d8bA12 THR 67 H 0.11 0.21 0.15 -0.55 8.28 8.20 2d8bA12 THR 67 HA -0.02 0.10 0.66 -0.75 4.39 4.38 2d8bA12 THR 67 HB 0.25 0.13 -0.05 -0.04 4.32 4.61 2d8bA12 THR 67 HG23 -0.03 0.06 -0.07 -0.04 1.22 1.14 2d8bA12 GLU 68 H 0.07 0.11 0.06 -0.55 8.60 8.30 2d8bA12 GLU 68 HA 0.28 0.33 0.92 -0.75 4.29 5.07 2d8bA12 GLU 68 HB2 0.11 -0.20 0.22 -0.04 2.09 2.18 2d8bA12 GLU 68 HB3 0.09 0.15 0.03 -0.04 1.99 2.21 2d8bA12 GLU 68 HG2 0.04 0.07 0.02 -0.04 2.34 2.42 2d8bA12 GLU 68 HG3 0.04 -0.32 -0.08 -0.04 2.34 1.94 2d8bA12 LEU 69 H 0.21 0.20 0.21 -0.55 8.37 8.45 2d8bA12 LEU 69 HA -0.33 0.21 0.66 -0.75 4.35 4.14 2d8bA12 LEU 69 HB2 0.30 0.06 0.17 -0.04 1.64 2.13 2d8bA12 LEU 69 HB3 0.09 0.02 0.06 -0.04 1.64 1.76 2d8bA12 LEU 69 HG 0.21 0.05 -0.02 -0.04 1.64 1.85 2d8bA12 LEU 69 HD13 0.21 0.01 0.00 -0.04 0.93 1.11 2d8bA12 LEU 69 HD23 -0.11 -0.01 -0.08 -0.04 0.89 0.65 2d8bA12 ARG 70 H 0.05 0.09 0.10 -0.55 8.46 8.14 2d8bA12 ARG 70 HA -0.00 0.12 0.46 -0.75 4.34 4.18 2d8bA12 ARG 70 HB2 0.01 0.08 0.08 -0.04 1.90 2.03 2d8bA12 ARG 70 HB3 0.02 0.02 0.13 -0.04 1.80 1.93 2d8bA12 ARG 70 HG2 0.02 -0.13 -0.03 -0.04 1.67 1.49 2d8bA12 ARG 70 HG3 0.02 0.09 -0.04 -0.04 1.67 1.70 2d8bA12 ARG 70 HD2 0.04 0.00 0.10 -0.04 3.22 3.33 2d8bA12 ARG 70 HD3 0.06 -0.10 0.09 -0.04 3.22 3.23 2d8bA12 ASP 71 H 0.00 -0.10 -0.65 -0.55 8.40 7.10 2d8bA12 ASP 71 HA -0.03 0.27 0.82 -0.75 4.63 4.93 2d8bA12 ASP 71 HB2 -0.01 -0.14 -0.05 -0.04 2.71 2.48 2d8bA12 ASP 71 HB3 -0.04 0.08 0.01 -0.04 2.70 2.71 2d8bA12 LEU 72 H -0.07 -0.05 -0.39 -0.55 8.37 7.32 2d8bA12 LEU 72 HA -0.03 0.00 0.39 -0.75 4.35 3.96 2d8bA12 LEU 72 HB2 -0.56 0.07 0.18 -0.04 1.64 1.29 2d8bA12 LEU 72 HB3 -0.31 0.16 0.32 -0.04 1.64 1.77 2d8bA12 LEU 72 HG -0.18 0.10 -0.19 -0.04 1.64 1.32 2d8bA12 LEU 72 HD13 -0.03 -0.03 -0.11 -0.04 0.93 0.72 2d8bA12 LEU 72 HD23 -0.72 -0.02 -0.09 -0.04 0.89 0.02 2d8bA12 PRO 73 HA -0.09 0.09 0.54 -0.51 4.44 4.47 2d8bA12 PRO 73 HB2 -0.06 -0.05 0.06 -0.04 2.28 2.19 2d8bA12 PRO 73 HB3 -0.06 -0.17 0.04 -0.04 2.02 1.79 2d8bA12 PRO 73 HG2 -0.05 0.02 -0.13 -0.04 2.03 1.83 2d8bA12 PRO 73 HG3 -0.05 0.05 0.00 -0.04 2.03 2.00 2d8bA12 PRO 73 HD2 -0.08 -0.09 -0.27 -0.04 3.68 3.20 2d8bA12 PRO 73 HD3 -0.13 0.26 0.23 -0.04 3.65 3.97 2d8bA12 LYS 74 H -0.06 0.20 -0.89 -0.55 8.42 7.12 2d8bA12 LYS 74 HA -0.05 0.13 0.62 -0.75 4.32 4.28 2d8bA12 LYS 74 HB2 -0.04 -0.02 0.11 -0.04 1.87 1.88 2d8bA12 LYS 74 HB3 -0.04 -0.03 0.09 -0.04 1.79 1.77 2d8bA12 LYS 74 HG2 -0.03 -0.04 0.02 -0.04 1.46 1.38 2d8bA12 LYS 74 HG3 -0.04 0.01 -0.08 -0.04 1.46 1.31 2d8bA12 LYS 74 HD2 -0.04 -0.10 -0.11 -0.04 1.69 1.40 2d8bA12 LYS 74 HD3 -0.03 0.07 0.20 -0.04 1.68 1.89 2d8bA12 LYS 74 HE2 -0.02 0.02 0.05 -0.04 2.99 2.99 2d8bA12 LYS 74 HE3 -0.02 -0.05 0.02 -0.04 2.99 2.90 2d8bA12 ARG 75 H -0.06 0.32 -0.26 -0.55 8.46 7.91 2d8bA12 ARG 75 HA -0.05 0.10 0.69 -0.75 4.34 4.33 2d8bA12 ARG 75 HB2 -0.03 0.17 0.12 -0.04 1.90 2.12 2d8bA12 ARG 75 HB3 -0.11 -0.09 -0.02 -0.04 1.80 1.53 2d8bA12 ARG 75 HG2 -0.11 0.21 -0.11 -0.04 1.67 1.61 2d8bA12 ARG 75 HG3 -0.36 -0.10 -0.06 -0.04 1.67 1.11 2d8bA12 ARG 75 HD2 -0.11 0.01 0.01 -0.04 3.22 3.09 2d8bA12 ARG 75 HD3 -0.09 0.02 -0.14 -0.04 3.22 2.97 2d8bA12 ILE 76 H -0.08 0.09 -0.16 -0.55 8.25 7.55 2d8bA12 ILE 76 HA -0.17 -0.00 0.34 -0.75 4.18 3.60 2d8bA12 ILE 76 HB -0.11 0.06 0.10 -0.04 1.89 1.90 2d8bA12 ILE 76 HG12 -0.15 0.09 0.18 -0.04 1.49 1.56 2d8bA12 ILE 76 HG13 -0.19 -0.20 0.16 -0.04 1.21 0.94 2d8bA12 ILE 76 HG23 -0.15 0.02 -0.03 -0.04 0.93 0.72 2d8bA12 ILE 76 HD13 -0.65 -0.03 -0.04 -0.04 0.88 0.12 2d8bA12 PRO 77 HA 0.01 0.05 0.42 -0.51 4.44 4.41 2d8bA12 PRO 77 HB2 0.03 -0.16 -0.05 -0.04 2.28 2.07 2d8bA12 PRO 77 HB3 0.07 0.03 0.05 -0.04 2.02 2.12 2d8bA12 PRO 77 HG2 0.08 0.27 0.10 -0.04 2.03 2.43 2d8bA12 PRO 77 HG3 0.16 -0.05 -0.06 -0.04 2.03 2.04 2d8bA12 PRO 77 HD2 0.05 0.03 0.19 -0.04 3.68 3.90 2d8bA12 PRO 77 HD3 0.20 0.16 0.14 -0.04 3.65 4.11 2d8bA12 LYS 78 H -0.03 0.08 0.16 -0.55 8.42 8.08 2d8bA12 LYS 78 HA -0.06 0.27 0.77 -0.75 4.32 4.55 2d8bA12 LYS 78 HB2 -0.07 -0.05 0.08 -0.04 1.87 1.79 2d8bA12 LYS 78 HB3 -0.09 -0.00 0.06 -0.04 1.79 1.72 2d8bA12 LYS 78 HG2 -0.05 -0.03 -0.01 -0.04 1.46 1.32 2d8bA12 LYS 78 HG3 -0.05 0.11 -0.11 -0.04 1.46 1.36 2d8bA12 LYS 78 HD2 -0.04 0.13 -0.07 -0.04 1.69 1.67 2d8bA12 LYS 78 HD3 -0.04 -0.10 0.03 -0.04 1.68 1.53 2d8bA12 LYS 78 HE2 -0.04 -0.06 0.00 -0.04 2.99 2.85 2d8bA12 LYS 78 HE3 -0.04 -0.02 -0.01 -0.04 2.99 2.87 2d8bA12 ASP 79 H -0.06 0.02 -0.03 -0.55 8.40 7.79 2d8bA12 ASP 79 HA -0.36 0.20 0.79 -0.75 4.63 4.50 2d8bA12 ASP 79 HB2 -0.31 -0.03 0.21 -0.04 2.71 2.54 2d8bA12 ASP 79 HB3 -0.41 0.08 -0.03 -0.04 2.70 2.30 2d8bA12 SER 80 H 0.05 0.36 -0.27 -0.55 8.46 8.05 2d8bA12 SER 80 HA 0.08 0.02 0.51 -0.75 4.49 4.35 2d8bA12 SER 80 HB2 0.05 0.00 -0.39 -0.04 3.95 3.56 2d8bA12 SER 80 HB3 0.06 0.04 -0.13 -0.04 3.93 3.85 2d8bA12 ALA 81 H -0.09 0.13 0.13 -0.55 8.40 8.02 2d8bA12 ALA 81 HA -0.06 0.43 1.11 -0.75 4.34 5.07 2d8bA12 ALA 81 HB3 -0.25 -0.03 0.12 -0.04 1.41 1.22 2d8bA12 ARG 82 H -0.02 0.42 0.28 -0.55 8.46 8.59 2d8bA12 ARG 82 HA -0.04 0.08 0.73 -0.75 4.34 4.36 2d8bA12 ARG 82 HB2 -0.02 -0.02 -0.07 -0.04 1.90 1.74 2d8bA12 ARG 82 HB3 -0.07 0.11 0.24 -0.04 1.80 2.04 2d8bA12 ARG 82 HG2 0.13 -0.01 0.12 -0.04 1.67 1.88 2d8bA12 ARG 82 HG3 0.08 -0.10 -0.60 -0.04 1.67 1.00 2d8bA12 ARG 82 HD2 0.07 -0.02 -0.16 -0.04 3.22 3.07 2d8bA12 ARG 82 HD3 0.09 -0.04 -0.11 -0.04 3.22 3.12 2d8bA12 TYR 83 H -0.15 0.52 0.37 -0.55 8.29 8.47 2d8bA12 TYR 83 HA -0.29 0.24 1.00 -0.75 4.56 4.75 2d8bA12 TYR 83 HB2 -0.02 -0.14 0.16 -0.04 3.06 3.02 2d8bA12 TYR 83 HB3 -0.16 0.02 0.10 -0.04 2.98 2.90 2d8bA12 TYR 83 HD2 -0.02 0.01 -0.09 -0.04 7.15 7.01 2d8bA12 TYR 83 HE2 -0.25 -0.02 -0.16 -0.04 6.85 6.38 2d8bA12 HIS 84 H -0.24 0.63 0.35 -0.55 8.41 8.61 2d8bA12 HIS 84 HA -0.25 0.20 0.79 -0.75 4.63 4.62 2d8bA12 HIS 84 HB2 -0.07 -0.08 0.09 -0.04 3.26 3.16 2d8bA12 HIS 84 HB3 -0.18 0.01 -0.03 -0.04 3.20 2.95 2d8bA12 HIS 84 HD2 -0.08 -0.08 -0.32 -0.04 6.97 6.45 2d8bA12 HIS 84 HE1 0.04 0.01 -0.09 -0.04 7.75 7.66 2d8bA12 PHE 85 H 0.06 0.21 0.21 -0.55 8.34 8.27 2d8bA12 PHE 85 HA 0.12 0.34 0.99 -0.75 4.62 5.32 2d8bA12 PHE 85 HB2 0.01 -0.10 0.21 -0.04 3.15 3.24 2d8bA12 PHE 85 HB3 0.05 0.04 -0.00 -0.04 3.06 3.11 2d8bA12 PHE 85 HD2 0.07 0.10 -0.05 -0.04 7.28 7.36 2d8bA12 PHE 85 HE2 0.04 -0.01 -0.11 -0.04 7.38 7.25 2d8bA12 PHE 85 HZ -0.09 0.02 -0.09 -0.04 7.32 7.13 2d8bA12 PHE 86 H 0.30 0.31 0.17 -0.55 8.34 8.57 2d8bA12 PHE 86 HA 0.20 0.34 0.76 -0.75 4.62 5.17 2d8bA12 PHE 86 HB2 0.18 0.02 -0.08 -0.04 3.15 3.23 2d8bA12 PHE 86 HB3 0.14 -0.05 0.04 -0.04 3.06 3.14 2d8bA12 PHE 86 HD2 0.22 0.04 -0.16 -0.04 7.28 7.33 2d8bA12 PHE 86 HE2 0.22 -0.09 -0.32 -0.04 7.38 7.15 2d8bA12 PHE 86 HZ 0.10 -0.13 -0.09 -0.04 7.32 7.16 2d8bA12 LEU 87 H -0.52 0.25 0.15 -0.55 8.37 7.71 2d8bA12 LEU 87 HA -0.04 0.17 0.74 -0.75 4.35 4.47 2d8bA12 LEU 87 HB2 -0.08 0.05 0.12 -0.04 1.64 1.68 2d8bA12 LEU 87 HB3 -0.24 -0.03 0.23 -0.04 1.64 1.55 2d8bA12 LEU 87 HG -0.05 -0.05 -0.25 -0.04 1.64 1.24 2d8bA12 LEU 87 HD13 0.01 0.04 -0.30 -0.04 0.93 0.64 2d8bA12 LEU 87 HD23 -0.03 0.03 -0.05 -0.04 0.89 0.80 2d8bA12 TYR 88 H 0.17 0.49 0.30 -0.55 8.29 8.70 2d8bA12 TYR 88 HA 0.19 -0.03 0.47 -0.75 4.56 4.43 2d8bA12 TYR 88 HB2 0.25 -0.02 0.05 -0.04 3.06 3.30 2d8bA12 TYR 88 HB3 0.12 0.04 0.14 -0.04 2.98 3.25 2d8bA12 TYR 88 HD2 0.17 -0.00 -0.14 -0.04 7.15 7.14 2d8bA12 TYR 88 HE2 0.03 -0.03 -0.10 -0.04 6.85 6.71 2d8bA12 LYS 89 H -0.16 0.13 0.25 -0.55 8.42 8.10 2d8bA12 LYS 89 HA -0.06 0.24 0.98 -0.75 4.32 4.73 2d8bA12 LYS 89 HB2 0.02 -0.07 0.23 -0.04 1.87 2.01 2d8bA12 LYS 89 HB3 0.14 -0.00 0.06 -0.04 1.79 1.95 2d8bA12 LYS 89 HG2 0.23 -0.03 -0.03 -0.04 1.46 1.59 2d8bA12 LYS 89 HG3 0.12 0.09 -0.03 -0.04 1.46 1.60 2d8bA12 LYS 89 HD2 0.00 -0.01 -0.09 -0.04 1.69 1.55 2d8bA12 LYS 89 HD3 -0.06 0.04 -0.28 -0.04 1.68 1.35 2d8bA12 LYS 89 HE2 -0.11 0.02 0.07 -0.04 2.99 2.93 2d8bA12 LYS 89 HE3 -0.01 -0.09 0.09 -0.04 2.99 2.94 2d8bA12 HIS 90 H -0.21 0.40 0.25 -0.55 8.41 8.30 2d8bA12 HIS 90 HA -0.36 0.16 0.90 -0.75 4.63 4.58 2d8bA12 HIS 90 HB2 0.02 -0.05 0.04 -0.04 3.26 3.23 2d8bA12 HIS 90 HB3 -0.10 -0.02 -0.17 -0.04 3.20 2.87 2d8bA12 HIS 90 HD2 0.12 -0.02 -0.24 -0.04 6.97 6.78 2d8bA12 HIS 90 HE1 0.08 0.02 -0.17 -0.04 7.75 7.63 2d8bA12 SER 91 H -0.03 0.18 0.09 -0.55 8.46 8.15 2d8bA12 SER 91 HA -0.19 0.39 0.89 -0.75 4.49 4.83 2d8bA12 SER 91 HB2 -0.04 -0.02 0.02 -0.04 3.95 3.87 2d8bA12 SER 91 HB3 -0.04 -0.04 -0.37 -0.04 3.93 3.44 2d8bA12 HIS 92 H 0.09 0.63 0.18 -0.55 8.41 8.77 2d8bA12 HIS 92 HA 0.06 0.14 0.94 -0.75 4.63 5.02 2d8bA12 HIS 92 HB2 0.06 0.03 0.03 -0.04 3.26 3.34 2d8bA12 HIS 92 HB3 0.12 0.02 -0.03 -0.04 3.20 3.27 2d8bA12 HIS 92 HD2 0.02 0.00 -0.12 -0.04 6.97 6.82 2d8bA12 HIS 92 HE1 -0.03 0.02 -0.04 -0.04 7.75 7.65 2d8bA12 GLU 93 H 0.05 0.21 0.15 -0.55 8.60 8.47 2d8bA12 GLU 93 HA -0.01 0.04 0.32 -0.75 4.29 3.89 2d8bA12 GLU 93 HB2 -0.20 0.20 -0.05 -0.04 2.09 2.00 2d8bA12 GLU 93 HB3 -0.05 0.01 0.18 -0.04 1.99 2.10 2d8bA12 GLU 93 HG2 0.04 -0.00 0.03 -0.04 2.34 2.37 2d8bA12 GLU 93 HG3 0.13 -0.03 -0.23 -0.04 2.34 2.16 2d8bA12 GLY 94 H -0.05 0.03 -0.66 -0.55 8.43 7.21 2d8bA12 GLY 94 HA2 -0.02 -0.02 0.13 -0.51 4.01 3.59 2d8bA12 GLY 94 HA3 -0.04 0.15 0.52 -0.51 4.01 4.13 2d8bA12 ASP 95 H -0.21 0.31 -0.45 -0.55 8.40 7.50 2d8bA12 ASP 95 HA -0.06 0.15 0.93 -0.75 4.63 4.91 2d8bA12 ASP 95 HB2 -0.71 0.11 0.15 -0.04 2.71 2.21 2d8bA12 ASP 95 HB3 -0.13 0.02 -0.03 -0.04 2.70 2.51 2d8bA12 TYR 96 H 0.10 0.18 0.07 -0.55 8.29 8.09 2d8bA12 TYR 96 HA -0.06 0.09 0.59 -0.75 4.56 4.42 2d8bA12 TYR 96 HB2 -0.04 -0.04 0.07 -0.04 3.06 3.02 2d8bA12 TYR 96 HB3 -0.04 0.01 0.08 -0.04 2.98 2.99 2d8bA12 TYR 96 HD2 -0.04 -0.02 -0.21 -0.04 7.15 6.84 2d8bA12 TYR 96 HE2 -0.04 -0.03 -0.09 -0.04 6.85 6.65 2d8bA12 LEU 97 H -0.36 0.78 0.51 -0.55 8.37 8.75 2d8bA12 LEU 97 HA 0.04 0.15 0.83 -0.75 4.35 4.62 2d8bA12 LEU 97 HB2 -0.02 -0.01 0.13 -0.04 1.64 1.71 2d8bA12 LEU 97 HB3 0.04 0.03 -0.18 -0.04 1.64 1.48 2d8bA12 LEU 97 HG -0.35 -0.01 -0.41 -0.04 1.64 0.83 2d8bA12 LEU 97 HD13 -0.12 0.00 -0.07 -0.04 0.93 0.70 2d8bA12 LEU 97 HD23 -0.72 -0.02 -0.04 -0.04 0.89 0.07 2d8bA12 GLU 98 H 0.01 0.21 0.19 -0.55 8.60 8.46 2d8bA12 GLU 98 HA 0.02 0.18 0.99 -0.75 4.29 4.73 2d8bA12 GLU 98 HB2 0.03 0.03 0.04 -0.04 2.09 2.14 2d8bA12 GLU 98 HB3 0.03 -0.01 -0.07 -0.04 1.99 1.90 2d8bA12 GLU 98 HG2 0.05 0.02 -0.10 -0.04 2.34 2.27 2d8bA12 GLU 98 HG3 0.11 0.02 -0.43 -0.04 2.34 2.00 2d8bA12 SER 99 H 0.13 0.44 0.10 -0.55 8.46 8.59 2d8bA12 SER 99 HA 0.10 0.18 0.91 -0.75 4.49 4.93 2d8bA12 SER 99 HB2 0.39 0.05 0.00 -0.04 3.95 4.35 2d8bA12 SER 99 HB3 0.18 -0.07 -0.06 -0.04 3.93 3.94 2d8bA12 VAL 100 H 0.08 0.24 0.14 -0.55 8.24 8.16 2d8bA12 VAL 100 HA 0.12 0.09 0.65 -0.75 4.13 4.23 2d8bA12 VAL 100 HB 0.07 -0.00 0.07 -0.04 2.12 2.21 2d8bA12 VAL 100 HG13 0.17 -0.01 -0.22 -0.04 0.97 0.86 2d8bA12 VAL 100 HG23 0.00 0.02 -0.09 -0.04 0.95 0.85 2d8bA12 VAL 101 H 0.22 0.66 0.40 -0.55 8.24 8.97 2d8bA12 VAL 101 HA 0.16 0.12 0.95 -0.75 4.13 4.60 2d8bA12 VAL 101 HB 0.26 -0.05 0.14 -0.04 2.12 2.42 2d8bA12 VAL 101 HG13 0.04 0.04 -0.01 -0.04 0.97 0.99 2d8bA12 VAL 101 HG23 0.18 0.00 0.00 -0.04 0.95 1.10 2d8bA12 PHE 102 H 0.17 0.48 0.27 -0.55 8.34 8.71 2d8bA12 PHE 102 HA -0.47 0.15 1.02 -0.75 4.62 4.56 2d8bA12 PHE 102 HB2 -0.05 0.02 -0.05 -0.04 3.15 3.03 2d8bA12 PHE 102 HB3 -0.05 -0.02 0.17 -0.04 3.06 3.13 2d8bA12 PHE 102 HD2 -0.58 -0.08 -0.01 -0.04 7.28 6.57 2d8bA12 PHE 102 HE2 -0.54 -0.01 -0.11 -0.04 7.38 6.68 2d8bA12 PHE 102 HZ -0.21 -0.00 -0.11 -0.04 7.32 6.96 2d8bA12 ILE 103 H -0.46 0.45 0.29 -0.55 8.25 7.98 2d8bA12 ILE 103 HA -0.24 0.39 1.10 -0.75 4.18 4.67 2d8bA12 ILE 103 HB 0.03 0.13 0.23 -0.04 1.89 2.23 2d8bA12 ILE 103 HG12 -0.01 -0.03 -0.11 -0.04 1.49 1.30 2d8bA12 ILE 103 HG13 -0.01 -0.09 -0.33 -0.04 1.21 0.74 2d8bA12 ILE 103 HG23 -0.00 -0.03 -0.15 -0.04 0.93 0.71 2d8bA12 ILE 103 HD13 0.06 -0.03 -0.08 -0.04 0.88 0.80 2d8bA12 TYR 104 H -0.10 0.37 0.29 -0.55 8.29 8.29 2d8bA12 TYR 104 HA -0.06 0.23 1.02 -0.75 4.56 4.99 2d8bA12 TYR 104 HB2 -0.11 -0.00 -0.10 -0.04 3.06 2.81 2d8bA12 TYR 104 HB3 -0.07 -0.01 0.17 -0.04 2.98 3.03 2d8bA12 TYR 104 HD2 -0.09 0.03 -0.08 -0.04 7.15 6.97 2d8bA12 TYR 104 HE2 -0.06 -0.03 -0.18 -0.04 6.85 6.54 2d8bA12 SER 105 H 0.12 0.36 0.16 -0.55 8.46 8.56 2d8bA12 SER 105 HA -0.20 0.07 0.76 -0.75 4.49 4.36 2d8bA12 SER 105 HB2 -0.10 -0.10 -0.20 -0.04 3.95 3.52 2d8bA12 SER 105 HB3 -0.02 -0.04 0.03 -0.04 3.93 3.86 2d8bA12 MET 106 H -0.26 0.32 0.09 -0.55 8.47 8.07 2d8bA12 MET 106 HA -0.22 0.13 0.93 -0.75 4.52 4.60 2d8bA12 MET 106 HB2 -0.50 0.01 -0.12 -0.04 2.15 1.50 2d8bA12 MET 106 HB3 -0.25 0.08 0.13 -0.04 2.03 1.94 2d8bA12 MET 106 HG2 -0.04 0.03 -0.05 -0.04 2.63 2.53 2d8bA12 MET 106 HG3 -0.08 0.05 -0.30 -0.04 2.56 2.19 2d8bA12 MET 106 HE3 -0.03 0.04 0.01 -0.04 2.10 2.08 2d8bA12 PRO 107 HA -0.01 0.20 0.38 -0.51 4.44 4.51 2d8bA12 PRO 107 HB2 0.25 -0.00 -0.15 -0.04 2.28 2.33 2d8bA12 PRO 107 HB3 0.03 0.20 -0.10 -0.04 2.02 2.11 2d8bA12 PRO 107 HG2 0.16 -0.21 -0.10 -0.04 2.03 1.83 2d8bA12 PRO 107 HG3 0.11 -0.13 -0.31 -0.04 2.03 1.67 2d8bA12 PRO 107 HD2 -0.08 -0.02 0.03 -0.04 3.68 3.57 2d8bA12 PRO 107 HD3 -0.04 0.41 -0.14 -0.04 3.65 3.84 2d8bA12 GLY 108 H -0.02 0.01 -0.11 -0.55 8.43 7.77 2d8bA12 GLY 108 HA2 -0.16 -0.13 0.31 -0.51 4.01 3.52 2d8bA12 GLY 108 HA3 -0.05 0.14 0.27 -0.51 4.01 3.86 2d8bA12 TYR 109 H -0.54 -0.20 0.07 -0.55 8.29 7.08 2d8bA12 TYR 109 HA -0.03 0.32 0.90 -0.75 4.56 5.00 2d8bA12 TYR 109 HB2 -0.03 0.03 -0.03 -0.04 3.06 2.99 2d8bA12 TYR 109 HB3 -0.04 0.16 -0.11 -0.04 2.98 2.95 2d8bA12 TYR 109 HD2 -0.04 0.07 -0.18 -0.04 7.15 6.95 2d8bA12 TYR 109 HE2 -0.05 -0.00 -0.14 -0.04 6.85 6.62 2d8bA12 THR 110 H -1.04 -0.17 0.20 -0.55 8.28 6.72 2d8bA12 THR 110 HA -0.07 0.29 0.89 -0.75 4.39 4.75 2d8bA12 THR 110 HB 0.12 0.06 -0.07 -0.04 4.32 4.39 2d8bA12 THR 110 HG23 -0.20 -0.05 -0.01 -0.04 1.22 0.92 2d8bA12 CYS 111 H -0.66 -0.20 0.16 -0.55 8.50 7.25 2d8bA12 CYS 111 HA -0.19 0.01 0.42 -0.75 4.58 4.06 2d8bA12 CYS 111 HB2 -0.44 -0.12 0.18 -0.04 2.97 2.54 2d8bA12 CYS 111 HB3 -0.22 0.08 -0.01 -0.04 2.97 2.78 2d8bA12 SER 112 H -0.08 0.06 0.23 -0.55 8.46 8.12 2d8bA12 SER 112 HA -0.05 0.21 0.38 -0.75 4.49 4.28 2d8bA12 SER 112 HB2 -0.03 0.16 0.20 -0.04 3.95 4.23 2d8bA12 SER 112 HB3 -0.02 -0.10 0.13 -0.04 3.93 3.90 2d8bA12 ILE 113 H -0.02 0.22 0.19 -0.55 8.25 8.09 2d8bA12 ILE 113 HA -0.02 0.18 0.50 -0.75 4.18 4.09 2d8bA12 ILE 113 HB -0.01 -0.00 0.07 -0.04 1.89 1.92 2d8bA12 ILE 113 HG12 -0.01 0.07 0.02 -0.04 1.49 1.53 2d8bA12 ILE 113 HG13 -0.02 0.01 0.01 -0.04 1.21 1.17 2d8bA12 ILE 113 HG23 -0.00 0.02 -0.01 -0.04 0.93 0.90 2d8bA12 ILE 113 HD13 -0.01 0.01 0.04 -0.04 0.88 0.88 2d8bA12 ARG 114 H -0.00 0.07 -0.14 -0.55 8.46 7.83 2d8bA12 ARG 114 HA 0.01 0.18 0.47 -0.75 4.34 4.25 2d8bA12 ARG 114 HB2 0.01 -0.04 0.04 -0.04 1.90 1.87 2d8bA12 ARG 114 HB3 0.02 0.08 0.02 -0.04 1.80 1.88 2d8bA12 ARG 114 HG2 0.02 0.08 0.01 -0.04 1.67 1.74 2d8bA12 ARG 114 HG3 0.01 0.04 -0.02 -0.04 1.67 1.66 2d8bA12 ARG 114 HD2 0.00 -0.09 0.04 -0.04 3.22 3.13 2d8bA12 ARG 114 HD3 0.00 -0.03 0.05 -0.04 3.22 3.21 2d8bA12 GLU 115 H -0.00 0.10 -0.47 -0.55 8.60 7.69 2d8bA12 GLU 115 HA 0.09 0.17 0.63 -0.75 4.29 4.43 2d8bA12 GLU 115 HB2 0.02 0.02 0.03 -0.04 2.09 2.12 2d8bA12 GLU 115 HB3 -0.05 0.06 0.03 -0.04 1.99 1.99 2d8bA12 GLU 115 HG2 -0.22 0.02 -0.17 -0.04 2.34 1.93 2d8bA12 GLU 115 HG3 0.09 -0.01 -0.00 -0.04 2.34 2.38 2d8bA12 ARG 116 H -0.03 0.43 -0.12 -0.55 8.46 8.19 2d8bA12 ARG 116 HA -0.03 0.06 0.39 -0.75 4.34 4.00 2d8bA12 ARG 116 HB2 -0.03 0.02 0.03 -0.04 1.90 1.88 2d8bA12 ARG 116 HB3 -0.08 0.11 0.05 -0.04 1.80 1.84 2d8bA12 ARG 116 HG2 -0.01 -0.01 0.13 -0.04 1.67 1.74 2d8bA12 ARG 116 HG3 0.01 0.02 -0.29 -0.04 1.67 1.37 2d8bA12 ARG 116 HD2 -0.05 0.09 -0.10 -0.04 3.22 3.12 2d8bA12 ARG 116 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.11 2d8bA12 MET 117 H 0.03 0.19 -0.54 -0.55 8.47 7.60 2d8bA12 MET 117 HA 0.06 0.17 0.60 -0.75 4.52 4.59 2d8bA12 MET 117 HB2 0.02 -0.02 0.03 -0.04 2.15 2.15 2d8bA12 MET 117 HB3 0.02 0.09 0.06 -0.04 2.03 2.16 2d8bA12 MET 117 HG2 0.01 0.02 0.06 -0.04 2.63 2.69 2d8bA12 MET 117 HG3 0.02 -0.06 -0.05 -0.04 2.56 2.43 2d8bA12 MET 117 HE3 0.02 0.01 0.03 -0.04 2.10 2.11 2d8bA12 LEU 118 H 0.06 0.16 -0.43 -0.55 8.37 7.62 2d8bA12 LEU 118 HA -0.06 0.09 0.51 -0.75 4.35 4.13 2d8bA12 LEU 118 HB2 -0.00 0.19 0.16 -0.04 1.64 1.94 2d8bA12 LEU 118 HB3 0.07 0.04 0.14 -0.04 1.64 1.84 2d8bA12 LEU 118 HG -0.28 -0.05 -0.16 -0.04 1.64 1.11 2d8bA12 LEU 118 HD13 -0.32 -0.01 -0.01 -0.04 0.93 0.55 2d8bA12 LEU 118 HD23 0.00 0.00 -0.05 -0.04 0.89 0.80 2d8bA12 TYR 119 H 0.22 0.43 -0.26 -0.55 8.29 8.14 2d8bA12 TYR 119 HA -0.09 0.04 0.43 -0.75 4.56 4.18 2d8bA12 TYR 119 HB2 0.03 0.11 0.08 -0.04 3.06 3.25 2d8bA12 TYR 119 HB3 0.08 0.03 -0.09 -0.04 2.98 2.96 2d8bA12 TYR 119 HD2 -0.07 0.08 -0.01 -0.04 7.15 7.11 2d8bA12 TYR 119 HE2 -0.03 0.04 0.14 -0.04 6.85 6.96 2d8bA12 SER 120 H 0.08 0.15 -0.66 -0.55 8.46 7.49 2d8bA12 SER 120 HA -0.43 0.18 0.67 -0.75 4.49 4.15 2d8bA12 SER 120 HB2 0.14 -0.00 0.06 -0.04 3.95 4.11 2d8bA12 SER 120 HB3 0.28 0.09 0.00 -0.04 3.93 4.26 2d8bA12 SER 121 H -0.04 0.14 -0.37 -0.55 8.46 7.64 2d8bA12 SER 121 HA -0.04 0.18 0.75 -0.75 4.49 4.63 2d8bA12 SER 121 HB2 -0.05 0.24 0.20 -0.04 3.95 4.30 2d8bA12 SER 121 HB3 -0.07 -0.07 -0.01 -0.04 3.93 3.73 2d8bA12 CYS 122 H -0.11 0.27 -0.29 -0.55 8.50 7.82 2d8bA12 CYS 122 HA -0.17 0.06 0.42 -0.75 4.58 4.15 2d8bA12 CYS 122 HB2 -0.17 -0.06 0.01 -0.04 2.97 2.71 2d8bA12 CYS 122 HB3 -0.37 0.10 0.04 -0.04 2.97 2.70 2d8bA12 LYS 123 H -0.04 0.14 -0.85 -0.55 8.42 7.11 2d8bA12 LYS 123 HA -0.27 0.08 0.34 -0.75 4.32 3.71 2d8bA12 LYS 123 HB2 -0.36 -0.02 -0.05 -0.04 1.87 1.40 2d8bA12 LYS 123 HB3 0.02 0.07 -0.08 -0.04 1.79 1.76 2d8bA12 LYS 123 HG2 -0.07 0.11 -0.07 -0.04 1.46 1.39 2d8bA12 LYS 123 HG3 -0.17 -0.02 -0.42 -0.04 1.46 0.81 2d8bA12 LYS 123 HD2 -0.02 -0.01 -0.06 -0.04 1.69 1.56 2d8bA12 LYS 123 HD3 -0.03 -0.06 -0.10 -0.04 1.68 1.45 2d8bA12 LYS 123 HE2 -0.07 -0.03 0.03 -0.04 2.99 2.88 2d8bA12 LYS 123 HE3 0.03 0.08 0.06 -0.04 2.99 3.13 2d8bA12 SER 124 H -0.09 0.25 -0.35 -0.55 8.46 7.72 2d8bA12 SER 124 HA -0.10 0.04 0.31 -0.75 4.49 3.99 2d8bA12 SER 124 HB2 -0.05 0.18 0.10 -0.04 3.95 4.14 2d8bA12 SER 124 HB3 -0.04 0.07 -0.07 -0.04 3.93 3.85 2d8bA12 PRO 125 HA -0.01 0.09 0.36 -0.51 4.44 4.37 2d8bA12 PRO 125 HB2 0.05 0.26 0.05 -0.04 2.28 2.60 2d8bA12 PRO 125 HB3 0.03 0.04 0.13 -0.04 2.02 2.18 2d8bA12 PRO 125 HG2 -0.02 0.26 -0.04 -0.04 2.03 2.19 2d8bA12 PRO 125 HG3 0.01 -0.16 -0.01 -0.04 2.03 1.83 2d8bA12 PRO 125 HD2 -0.07 -0.10 -0.50 -0.04 3.68 2.97 2d8bA12 PRO 125 HD3 -0.03 0.26 0.02 -0.04 3.65 3.86 2d8bA12 LEU 126 H -0.09 0.16 -1.02 -0.55 8.37 6.87 2d8bA12 LEU 126 HA -0.01 0.11 0.69 -0.75 4.35 4.39 2d8bA12 LEU 126 HB2 -0.03 0.02 -0.01 -0.04 1.64 1.58 2d8bA12 LEU 126 HB3 -0.19 0.06 0.11 -0.04 1.64 1.58 2d8bA12 LEU 126 HG -0.00 -0.06 0.02 -0.04 1.64 1.55 2d8bA12 LEU 126 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.79 2d8bA12 LEU 126 HD23 -0.22 0.02 -0.21 -0.04 0.89 0.44 2d8bA12 LEU 127 H -0.14 0.47 -0.06 -0.55 8.37 8.09 2d8bA12 LEU 127 HA -0.12 0.06 0.55 -0.75 4.35 4.10 2d8bA12 LEU 127 HB2 -0.20 0.19 0.19 -0.04 1.64 1.78 2d8bA12 LEU 127 HB3 -0.13 -0.00 -0.06 -0.04 1.64 1.40 2d8bA12 LEU 127 HG -0.31 -0.00 -0.05 -0.04 1.64 1.24 2d8bA12 LEU 127 HD13 -0.13 -0.01 -0.01 -0.04 0.93 0.74 2d8bA12 LEU 127 HD23 -0.79 0.04 -0.08 -0.04 0.89 0.02 2d8bA12 GLU 128 H -0.06 0.43 -0.04 -0.55 8.60 8.38 2d8bA12 GLU 128 HA -0.03 0.08 0.28 -0.75 4.29 3.87 2d8bA12 GLU 128 HB2 -0.01 0.02 0.00 -0.04 2.09 2.06 2d8bA12 GLU 128 HB3 -0.03 0.03 0.05 -0.04 1.99 2.00 2d8bA12 GLU 128 HG2 -0.02 -0.01 0.00 -0.04 2.34 2.27 2d8bA12 GLU 128 HG3 -0.01 0.05 -0.34 -0.04 2.34 2.00 2d8bA12 ILE 129 H -0.02 0.11 -1.02 -0.55 8.25 6.78 2d8bA12 ILE 129 HA 0.05 0.10 0.29 -0.75 4.18 3.86 2d8bA12 ILE 129 HB 0.02 0.06 0.12 -0.04 1.89 2.04 2d8bA12 ILE 129 HG12 0.01 -0.02 -0.02 -0.04 1.49 1.42 2d8bA12 ILE 129 HG13 0.06 -0.08 0.10 -0.04 1.21 1.25 2d8bA12 ILE 129 HG23 0.26 -0.03 -0.08 -0.04 0.93 1.04 2d8bA12 ILE 129 HD13 0.04 -0.04 -0.00 -0.04 0.88 0.84 2d8bA12 VAL 130 H -0.03 0.33 -0.02 -0.55 8.24 7.97 2d8bA12 VAL 130 HA -0.02 -0.16 0.46 -0.75 4.13 3.66 2d8bA12 VAL 130 HB -0.12 -0.02 0.08 -0.04 2.12 2.02 2d8bA12 VAL 130 HG13 -0.23 0.01 0.03 -0.04 0.97 0.75 2d8bA12 VAL 130 HG23 -0.09 0.12 -0.08 -0.04 0.95 0.85 2d8bA12 GLU 131 H -0.02 0.16 -0.88 -0.55 8.60 7.32 2d8bA12 GLU 131 HA -0.02 0.19 0.50 -0.75 4.29 4.21 2d8bA12 GLU 131 HB2 -0.02 -0.04 0.00 -0.04 2.09 1.98 2d8bA12 GLU 131 HB3 -0.02 -0.04 0.03 -0.04 1.99 1.93 2d8bA12 GLU 131 HG2 -0.03 0.24 -0.04 -0.04 2.34 2.46 2d8bA12 GLU 131 HG3 -0.04 0.13 -0.07 -0.04 2.34 2.31 2d8bA12 ARG 132 H 0.02 0.38 -0.30 -0.55 8.46 8.00 2d8bA12 ARG 132 HA 0.01 0.16 0.82 -0.75 4.34 4.56 2d8bA12 ARG 132 HB2 0.00 -0.08 0.15 -0.04 1.90 1.92 2d8bA12 ARG 132 HB3 0.00 0.03 -0.06 -0.04 1.80 1.73 2d8bA12 ARG 132 HG2 0.03 0.20 0.10 -0.04 1.67 1.95 2d8bA12 ARG 132 HG3 0.00 -0.10 -0.10 -0.04 1.67 1.43 2d8bA12 ARG 132 HD2 -0.00 -0.02 -0.15 -0.04 3.22 3.01 2d8bA12 ARG 132 HD3 0.01 -0.11 -0.25 -0.04 3.22 2.82 2d8bA12 GLN 133 H 0.04 -0.03 -0.07 -0.55 8.47 7.87 2d8bA12 GLN 133 HA 0.06 0.22 0.90 -0.75 4.36 4.80 2d8bA12 GLN 133 HB2 0.32 -0.18 0.08 -0.04 2.15 2.32 2d8bA12 GLN 133 HB3 0.33 -0.02 0.01 -0.04 2.02 2.30 2d8bA12 GLN 133 HG2 0.05 0.08 -0.61 -0.04 2.40 1.87 2d8bA12 GLN 133 HG3 0.19 -0.06 -0.09 -0.04 2.39 2.40 2d8bA12 GLN 133 HE21 -0.05 0.05 -0.06 -0.04 6.97 6.86 2d8bA12 GLN 133 HE22 -0.18 -0.05 -0.02 -0.04 7.69 7.40 2d8bA12 LEU 134 H 0.06 0.09 0.19 -0.55 8.37 8.16 2d8bA12 LEU 134 HA 0.01 0.14 0.50 -0.75 4.35 4.25 2d8bA12 LEU 134 HB2 -0.08 0.00 0.12 -0.04 1.64 1.64 2d8bA12 LEU 134 HB3 -0.08 0.06 0.14 -0.04 1.64 1.73 2d8bA12 LEU 134 HG -0.12 -0.09 0.07 -0.04 1.64 1.46 2d8bA12 LEU 134 HD13 -0.30 -0.01 -0.21 -0.04 0.93 0.37 2d8bA12 LEU 134 HD23 -0.23 0.00 -0.10 -0.04 0.89 0.52 2d8bA12 GLN 135 H 0.01 -0.11 -0.53 -0.55 8.47 7.29 2d8bA12 GLN 135 HA -0.00 0.03 0.11 -0.75 4.36 3.75 2d8bA12 GLN 135 HB2 -0.01 0.17 0.03 -0.04 2.15 2.30 2d8bA12 GLN 135 HB3 -0.00 -0.05 0.09 -0.04 2.02 2.02 2d8bA12 GLN 135 HG2 0.01 -0.01 -0.22 -0.04 2.40 2.14 2d8bA12 GLN 135 HG3 0.01 0.09 -0.56 -0.04 2.39 1.89 2d8bA12 GLN 135 HE21 0.00 0.01 -0.07 -0.04 6.97 6.86 2d8bA12 GLN 135 HE22 0.00 -0.05 -0.04 -0.04 7.69 7.56 2d8bA12 MET 136 H -0.03 0.18 -0.42 -0.55 8.47 7.65 2d8bA12 MET 136 HA -0.02 0.16 0.76 -0.75 4.52 4.66 2d8bA12 MET 136 HB2 -0.05 0.10 -0.02 -0.04 2.15 2.14 2d8bA12 MET 136 HB3 -0.08 -0.12 -0.01 -0.04 2.03 1.78 2d8bA12 MET 136 HG2 -0.05 -0.08 -0.53 -0.04 2.63 1.93 2d8bA12 MET 136 HG3 -0.03 0.05 -0.05 -0.04 2.56 2.49 2d8bA12 MET 136 HE3 -0.18 -0.03 -0.10 -0.04 2.10 1.75 2d8bA12 ASP 137 H -0.01 0.22 0.12 -0.55 8.40 8.18 2d8bA12 ASP 137 HA -0.02 0.11 0.86 -0.75 4.63 4.83 2d8bA12 ASP 137 HB2 -0.01 0.03 -0.11 -0.04 2.71 2.58 2d8bA12 ASP 137 HB3 -0.01 0.03 0.02 -0.04 2.70 2.70 2d8bA12 VAL 138 H 0.00 0.09 0.05 -0.55 8.24 7.83 2d8bA12 VAL 138 HA 0.08 0.10 0.43 -0.75 4.13 3.99 2d8bA12 VAL 138 HB 0.10 -0.02 0.01 -0.04 2.12 2.17 2d8bA12 VAL 138 HG13 0.01 -0.00 -0.20 -0.04 0.97 0.74 2d8bA12 VAL 138 HG23 0.21 -0.05 -0.10 -0.04 0.95 0.97 2d8bA12 ILE 139 H 0.09 0.66 0.32 -0.55 8.25 8.76 2d8bA12 ILE 139 HA 0.02 0.12 0.48 -0.75 4.18 4.05 2d8bA12 ILE 139 HB 0.08 -0.09 0.07 -0.04 1.89 1.91 2d8bA12 ILE 139 HG12 0.01 -0.08 -0.07 -0.04 1.49 1.32 2d8bA12 ILE 139 HG13 -0.02 0.07 -0.16 -0.04 1.21 1.06 2d8bA12 ILE 139 HG23 0.07 -0.04 -0.17 -0.04 0.93 0.75 2d8bA12 ILE 139 HD13 0.02 0.02 0.04 -0.04 0.88 0.92 2d8bA12 ARG 140 H 0.06 0.07 -0.04 -0.55 8.46 8.00 2d8bA12 ARG 140 HA 0.01 0.09 0.35 -0.75 4.34 4.04 2d8bA12 ARG 140 HB2 -0.04 0.39 -0.02 -0.04 1.90 2.19 2d8bA12 ARG 140 HB3 -0.06 -0.20 -0.26 -0.04 1.80 1.24 2d8bA12 ARG 140 HG2 -0.10 0.10 -0.43 -0.04 1.67 1.20 2d8bA12 ARG 140 HG3 -0.05 0.01 -0.36 -0.04 1.67 1.23 2d8bA12 ARG 140 HD2 -0.03 -0.03 0.07 -0.04 3.22 3.19 2d8bA12 ARG 140 HD3 -0.01 -0.26 0.17 -0.04 3.22 3.07 2d8bA12 LYS 141 H 0.04 0.21 0.11 -0.55 8.42 8.23 2d8bA12 LYS 141 HA 0.28 0.06 0.79 -0.75 4.32 4.70 2d8bA12 LYS 141 HB2 0.08 0.03 0.13 -0.04 1.87 2.07 2d8bA12 LYS 141 HB3 0.25 0.01 -0.05 -0.04 1.79 1.97 2d8bA12 LYS 141 HG2 -0.08 -0.00 -0.04 -0.04 1.46 1.30 2d8bA12 LYS 141 HG3 0.11 -0.03 -0.01 -0.04 1.46 1.49 2d8bA12 LYS 141 HD2 0.01 -0.05 -0.12 -0.04 1.69 1.48 2d8bA12 LYS 141 HD3 -0.02 0.06 -0.02 -0.04 1.68 1.66 2d8bA12 LYS 141 HE2 -0.30 -0.03 -0.07 -0.04 2.99 2.55 2d8bA12 LYS 141 HE3 -0.09 0.02 -0.07 -0.04 2.99 2.81 2d8bA12 ILE 142 H 0.12 0.68 0.40 -0.55 8.25 8.90 2d8bA12 ILE 142 HA 0.05 0.14 0.86 -0.75 4.18 4.48 2d8bA12 ILE 142 HB -0.02 0.01 0.05 -0.04 1.89 1.89 2d8bA12 ILE 142 HG12 -0.25 -0.09 -0.11 -0.04 1.49 0.99 2d8bA12 ILE 142 HG13 -0.11 0.23 -0.17 -0.04 1.21 1.11 2d8bA12 ILE 142 HG23 0.15 -0.04 -0.16 -0.04 0.93 0.83 2d8bA12 ILE 142 HD13 -0.05 -0.02 -0.46 -0.04 0.88 0.31 2d8bA12 GLU 143 H 0.11 0.26 0.19 -0.55 8.60 8.62 2d8bA12 GLU 143 HA 0.04 0.07 1.02 -0.75 4.29 4.67 2d8bA12 GLU 143 HB2 0.12 -0.01 0.05 -0.04 2.09 2.21 2d8bA12 GLU 143 HB3 0.17 0.14 0.15 -0.04 1.99 2.41 2d8bA12 GLU 143 HG2 0.26 0.05 -0.16 -0.04 2.34 2.45 2d8bA12 GLU 143 HG3 0.17 -0.11 -0.39 -0.04 2.34 1.97 2d8bA12 ILE 144 H -0.05 0.50 0.26 -0.55 8.25 8.42 2d8bA12 ILE 144 HA -0.03 0.25 0.82 -0.75 4.18 4.46 2d8bA12 ILE 144 HB -0.10 -0.23 0.21 -0.04 1.89 1.73 2d8bA12 ILE 144 HG12 -0.10 0.08 -0.26 -0.04 1.49 1.17 2d8bA12 ILE 144 HG13 -0.09 -0.18 -0.07 -0.04 1.21 0.83 2d8bA12 ILE 144 HG23 -0.03 0.00 -0.33 -0.04 0.93 0.53 2d8bA12 ILE 144 HD13 -0.04 0.01 -0.24 -0.04 0.88 0.56 2d8bA12 ASP 145 H -0.08 0.06 0.17 -0.55 8.40 8.00 2d8bA12 ASP 145 HA -0.09 0.30 0.92 -0.75 4.63 5.00 2d8bA12 ASP 145 HB2 -0.05 -0.07 0.08 -0.04 2.71 2.62 2d8bA12 ASP 145 HB3 -0.05 0.11 0.24 -0.04 2.70 2.97 2d8bA12 ASN 146 H -0.09 -0.12 -0.04 -0.55 8.53 7.73 2d8bA12 ASN 146 HA -0.06 0.32 0.68 -0.75 4.76 4.94 2d8bA12 ASN 146 HB2 -0.08 -0.40 0.17 -0.04 2.88 2.53 2d8bA12 ASN 146 HB3 -0.07 0.13 0.07 -0.04 2.79 2.88 2d8bA12 ASN 146 HD21 -0.10 -0.17 -0.02 -0.04 7.03 6.71 2d8bA12 ASN 146 HD22 -0.07 0.12 -0.09 -0.04 7.74 7.66 2d8bA12 GLY 147 H -0.10 -0.09 0.20 -0.55 8.43 7.91 2d8bA12 GLY 147 HA2 -0.11 -0.03 0.31 -0.51 4.01 3.67 2d8bA12 GLY 147 HA3 -0.10 0.43 0.87 -0.51 4.01 4.70 2d8bA12 ASP 148 H -0.09 -0.01 0.12 -0.55 8.40 7.87 2d8bA12 ASP 148 HA -0.07 0.31 0.68 -0.75 4.63 4.80 2d8bA12 ASP 148 HB2 -0.07 -0.03 0.05 -0.04 2.71 2.63 2d8bA12 ASP 148 HB3 -0.07 0.01 -0.01 -0.04 2.70 2.59 2d8bA12 GLU 149 H -0.12 -0.10 -0.15 -0.55 8.60 7.68 2d8bA12 GLU 149 HA -0.22 0.19 0.53 -0.75 4.29 4.03 2d8bA12 GLU 149 HB2 -0.27 0.00 -0.04 -0.04 2.09 1.74 2d8bA12 GLU 149 HB3 -0.79 0.09 0.09 -0.04 1.99 1.33 2d8bA12 GLU 149 HG2 -0.21 0.06 -0.03 -0.04 2.34 2.13 2d8bA12 GLU 149 HG3 -0.17 -0.24 0.09 -0.04 2.34 1.98 2d8bA12 LEU 150 H -0.05 0.10 -0.46 -0.55 8.37 7.41 2d8bA12 LEU 150 HA 0.16 0.06 0.42 -0.75 4.35 4.23 2d8bA12 LEU 150 HB2 -0.07 0.09 0.09 -0.04 1.64 1.72 2d8bA12 LEU 150 HB3 -0.08 0.01 0.01 -0.04 1.64 1.54 2d8bA12 LEU 150 HG -0.05 0.05 -0.08 -0.04 1.64 1.52 2d8bA12 LEU 150 HD13 0.08 -0.03 -0.21 -0.04 0.93 0.72 2d8bA12 LEU 150 HD23 -0.09 -0.02 -0.03 -0.04 0.89 0.70 2d8bA12 THR 151 H 0.17 0.46 0.30 -0.55 8.28 8.66 2d8bA12 THR 151 HA 0.02 0.33 0.92 -0.75 4.39 4.91 2d8bA12 THR 151 HB 0.01 0.21 -0.10 -0.04 4.32 4.40 2d8bA12 THR 151 HG23 0.10 -0.01 0.05 -0.04 1.22 1.31 2d8bA12 ALA 152 H 0.07 0.28 0.15 -0.55 8.40 8.35 2d8bA12 ALA 152 HA 0.23 0.07 0.40 -0.75 4.34 4.30 2d8bA12 ALA 152 HB3 0.10 0.04 0.10 -0.04 1.41 1.60 2d8bA12 ASP 153 H 0.13 0.00 -0.48 -0.55 8.40 7.51 2d8bA12 ASP 153 HA 0.29 0.21 0.62 -0.75 4.63 5.00 2d8bA12 ASP 153 HB2 0.13 0.03 -0.05 -0.04 2.71 2.78 2d8bA12 ASP 153 HB3 0.16 0.07 0.07 -0.04 2.70 2.96 2d8bA12 PHE 154 H 0.22 0.16 -0.21 -0.55 8.34 7.96 2d8bA12 PHE 154 HA -0.06 0.23 0.83 -0.75 4.62 4.86 2d8bA12 PHE 154 HB2 -0.02 -0.01 0.14 -0.04 3.15 3.22 2d8bA12 PHE 154 HB3 -0.04 -0.10 0.37 -0.04 3.06 3.24 2d8bA12 PHE 154 HD2 -0.07 -0.01 -0.03 -0.04 7.28 7.13 2d8bA12 PHE 154 HE2 -0.05 -0.01 -0.07 -0.04 7.38 7.21 2d8bA12 PHE 154 HZ -0.04 0.05 0.01 -0.04 7.32 7.30 2d8bA12 LEU 155 H 0.04 0.62 0.23 -0.55 8.37 8.70 2d8bA12 LEU 155 HA -0.43 0.06 0.36 -0.75 4.35 3.59 2d8bA12 LEU 155 HB2 -0.09 0.01 0.05 -0.04 1.64 1.57 2d8bA12 LEU 155 HB3 -0.60 0.05 -0.09 -0.04 1.64 0.95 2d8bA12 LEU 155 HG -0.02 -0.05 -0.03 -0.04 1.64 1.50 2d8bA12 LEU 155 HD13 0.03 0.00 -0.15 -0.04 0.93 0.77 2d8bA12 LEU 155 HD23 -0.10 0.01 -0.06 -0.04 0.89 0.70 2d8bA12 TYR 156 H 0.02 0.19 -0.30 -0.55 8.29 7.65 2d8bA12 TYR 156 HA -0.33 0.04 0.26 -0.75 4.56 3.78 2d8bA12 TYR 156 HB2 -0.05 -0.02 0.05 -0.04 3.06 3.01 2d8bA12 TYR 156 HB3 0.01 0.22 0.11 -0.04 2.98 3.29 2d8bA12 TYR 156 HD2 -0.26 -0.07 -0.11 -0.04 7.15 6.66 2d8bA12 TYR 156 HE2 -0.11 0.03 0.02 -0.04 6.85 6.75 2d8bA12 ASP 157 H -0.58 0.15 -0.91 -0.55 8.40 6.51 2d8bA12 ASP 157 HA -0.82 0.07 0.51 -0.75 4.63 3.63 2d8bA12 ASP 157 HB2 -0.46 0.08 0.18 -0.04 2.71 2.47 2d8bA12 ASP 157 HB3 -0.35 -0.01 0.02 -0.04 2.70 2.32 2d8bA12 GLU 158 H -0.54 0.41 0.04 -0.55 8.60 7.97 2d8bA12 GLU 158 HA -0.25 0.06 0.47 -0.75 4.29 3.81 2d8bA12 GLU 158 HB2 -0.43 -0.02 0.14 -0.04 2.09 1.74 2d8bA12 GLU 158 HB3 -0.25 0.07 -0.06 -0.04 1.99 1.71 2d8bA12 GLU 158 HG2 -1.06 0.03 0.03 -0.04 2.34 1.30 2d8bA12 GLU 158 HG3 -0.77 -0.10 -0.03 -0.04 2.34 1.40 2d8bA12 VAL 159 H -0.30 0.52 -0.04 -0.55 8.24 7.88 2d8bA12 VAL 159 HA -0.11 0.07 0.20 -0.75 4.13 3.53 2d8bA12 VAL 159 HB -0.27 -0.09 -0.04 -0.04 2.12 1.67 2d8bA12 VAL 159 HG13 -0.18 -0.04 -0.14 -0.04 0.97 0.57 2d8bA12 VAL 159 HG23 -0.12 0.00 -0.12 -0.04 0.95 0.67 2d8bA12 HIS 160 H -0.05 0.12 -0.71 -0.55 8.41 7.22 2d8bA12 HIS 160 HA -0.07 0.01 0.43 -0.75 4.63 4.25 2d8bA12 HIS 160 HB2 -0.19 0.17 0.19 -0.04 3.26 3.40 2d8bA12 HIS 160 HB3 -0.08 -0.08 -0.04 -0.04 3.20 2.97 2d8bA12 HIS 160 HD2 -0.04 -0.05 -0.13 -0.04 6.97 6.70 2d8bA12 HIS 160 HE1 0.10 -0.06 -0.01 -0.04 7.75 7.74 2d8bA12 SER 161 H -0.06 0.46 -0.04 -0.55 8.46 8.27 2d8bA12 SER 161 HA -0.03 -0.11 0.44 -0.75 4.49 4.03 2d8bA12 SER 161 HB2 -0.09 0.10 0.21 -0.04 3.95 4.13 2d8bA12 SER 161 HB3 -0.07 0.02 0.22 -0.04 3.93 4.05 2d8bA12 GLY 162 H -0.03 0.15 0.33 -0.55 8.43 8.33 2d8bA12 GLY 162 HA2 -0.03 0.02 0.47 -0.51 4.01 3.96 2d8bA12 GLY 162 HA3 -0.04 0.15 0.30 -0.51 4.01 3.90 2d8bA12 PRO 163 HA -0.02 -0.01 0.48 -0.51 4.44 4.39 2d8bA12 PRO 163 HB2 -0.02 0.03 0.09 -0.04 2.28 2.34 2d8bA12 PRO 163 HB3 -0.02 -0.00 0.12 -0.04 2.02 2.08 2d8bA12 PRO 163 HG2 -0.03 0.06 0.20 -0.04 2.03 2.22 2d8bA12 PRO 163 HG3 -0.03 0.03 0.13 -0.04 2.03 2.12 2d8bA12 PRO 163 HD2 -0.03 0.19 0.24 -0.04 3.68 4.04 2d8bA12 PRO 163 HD3 -0.03 0.10 0.20 -0.04 3.65 3.88 2d8bA12 SER 164 H -0.02 0.15 0.21 -0.55 8.46 8.26 2d8bA12 SER 164 HA -0.02 0.19 0.72 -0.75 4.49 4.62 2d8bA12 SER 164 HB2 -0.02 0.09 0.10 -0.04 3.95 4.07 2d8bA12 SER 164 HB3 -0.01 -0.05 0.26 -0.04 3.93 4.08 2d8bA12 SER 165 H -0.02 0.49 -0.13 -0.55 8.46 8.25 2d8bA12 SER 165 HA -0.01 0.06 0.57 -0.75 4.49 4.35 2d8bA12 SER 165 HB2 -0.01 -0.00 -0.09 -0.04 3.95 3.80 2d8bA12 SER 165 HB3 -0.01 -0.04 0.01 -0.04 3.93 3.85 2d8bA12 GLY 166 H -0.01 0.10 0.02 -0.55 8.43 7.99 2d8bA12 GLY 166 HA2 -0.01 0.02 0.16 -0.51 4.01 3.67 2d8bA12 GLY 166 HA3 -0.01 0.29 0.73 -0.51 4.01 4.51