============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 12 1.000 -0.351 8.323 -12.192 -99.200 -91.000 PHE 16 1.000 -6.082 0.141 -11.030 -99.200 -91.000 PHE 19 1.000 -12.752 6.457 -11.176 -99.200 -91.000 PHE 65 1.000 -1.359 1.480 -9.406 -99.200 -91.000 PHE 68 1.000 -4.044 4.086 -14.570 -99.200 -91.000 PHE 89 1.000 18.509 -6.632 -9.355 -99.200 -91.000 PHE 92 1.000 16.153 -14.353 -9.706 -99.200 -91.000 TYR 99 0.840 22.709 -7.873 1.526 -99.200 -91.000 HIS 107 0.900 19.617 -16.706 -15.789 -99.200 -91.000 TYR 138 0.840 16.806 -5.306 -4.141 -99.200 -91.000 PHE 141 1.000 24.721 -5.513 -9.703 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dmoA9 ALA 1 HA -0.00 -0.02 0.14 -0.75 4.34 3.71 1dmoA9 ALA 1 HB3 -0.00 -0.01 0.05 -0.04 1.41 1.41 1dmoA9 ASP 2 H -0.00 0.10 -0.01 -0.55 8.40 7.94 1dmoA9 ASP 2 HA -0.00 0.21 0.79 -0.75 4.63 4.87 1dmoA9 ASP 2 HB2 -0.00 -0.00 0.20 -0.04 2.71 2.86 1dmoA9 ASP 2 HB3 -0.00 0.04 -0.06 -0.04 2.70 2.64 1dmoA9 GLN 3 H -0.01 0.11 -0.13 -0.55 8.47 7.90 1dmoA9 GLN 3 HA -0.00 0.23 0.67 -0.75 4.36 4.50 1dmoA9 GLN 3 HB2 -0.00 -0.01 0.04 -0.04 2.15 2.14 1dmoA9 GLN 3 HB3 -0.01 -0.03 0.10 -0.04 2.02 2.04 1dmoA9 GLN 3 HG2 -0.00 -0.03 -0.05 -0.04 2.40 2.28 1dmoA9 GLN 3 HG3 -0.00 -0.11 0.16 -0.04 2.39 2.39 1dmoA9 GLN 3 HE21 0.00 -0.01 0.05 -0.04 6.97 6.98 1dmoA9 GLN 3 HE22 0.00 0.00 0.03 -0.04 7.69 7.69 1dmoA9 LEU 4 H -0.02 0.09 0.14 -0.55 8.37 8.03 1dmoA9 LEU 4 HA -0.06 0.05 0.37 -0.75 4.35 3.96 1dmoA9 LEU 4 HB2 -0.03 -0.14 0.15 -0.04 1.64 1.58 1dmoA9 LEU 4 HB3 -0.07 -0.02 -0.08 -0.04 1.64 1.44 1dmoA9 LEU 4 HG -0.03 0.10 0.05 -0.04 1.64 1.72 1dmoA9 LEU 4 HD13 0.00 0.04 -0.04 -0.04 0.93 0.88 1dmoA9 LEU 4 HD23 -0.20 -0.00 -0.04 -0.04 0.89 0.60 1dmoA9 THR 5 H -0.09 0.11 0.23 -0.55 8.28 7.98 1dmoA9 THR 5 HA -0.02 0.24 0.83 -0.75 4.39 4.68 1dmoA9 THR 5 HB -0.04 -0.04 0.09 -0.04 4.32 4.29 1dmoA9 THR 5 HG23 -0.01 -0.11 0.06 -0.04 1.22 1.11 1dmoA9 GLU 6 H -0.01 0.28 0.14 -0.55 8.60 8.46 1dmoA9 GLU 6 HA -0.00 0.07 0.34 -0.75 4.29 3.94 1dmoA9 GLU 6 HB2 0.01 0.06 0.03 -0.04 2.09 2.15 1dmoA9 GLU 6 HB3 0.01 0.06 0.14 -0.04 1.99 2.15 1dmoA9 GLU 6 HG2 -0.01 -0.07 0.11 -0.04 2.34 2.33 1dmoA9 GLU 6 HG3 -0.01 0.04 -0.09 -0.04 2.34 2.24 1dmoA9 GLU 7 H -0.02 0.07 -0.46 -0.55 8.60 7.65 1dmoA9 GLU 7 HA -0.01 0.11 0.50 -0.75 4.29 4.14 1dmoA9 GLU 7 HB2 -0.01 0.07 0.04 -0.04 2.09 2.15 1dmoA9 GLU 7 HB3 -0.01 0.03 0.07 -0.04 1.99 2.04 1dmoA9 GLU 7 HG2 -0.04 -0.24 0.05 -0.04 2.34 2.07 1dmoA9 GLU 7 HG3 -0.03 0.08 -0.18 -0.04 2.34 2.17 1dmoA9 GLN 8 H -0.08 0.18 -0.03 -0.55 8.47 7.99 1dmoA9 GLN 8 HA -0.15 0.10 0.42 -0.75 4.36 3.98 1dmoA9 GLN 8 HB2 -0.22 -0.03 0.20 -0.04 2.15 2.05 1dmoA9 GLN 8 HB3 -0.45 0.06 0.06 -0.04 2.02 1.65 1dmoA9 GLN 8 HG2 -0.08 -0.06 0.14 -0.04 2.40 2.36 1dmoA9 GLN 8 HG3 -0.09 0.04 0.09 -0.04 2.39 2.40 1dmoA9 GLN 8 HE21 0.02 0.06 0.00 -0.04 6.97 7.02 1dmoA9 GLN 8 HE22 -0.04 0.01 0.00 -0.04 7.69 7.62 1dmoA9 ILE 9 H -0.12 0.37 -0.46 -0.55 8.25 7.50 1dmoA9 ILE 9 HA -0.06 0.04 0.44 -0.75 4.18 3.85 1dmoA9 ILE 9 HB 0.01 0.20 0.09 -0.04 1.89 2.15 1dmoA9 ILE 9 HG12 0.05 -0.00 -0.07 -0.04 1.49 1.42 1dmoA9 ILE 9 HG13 -0.00 -0.01 -0.05 -0.04 1.21 1.11 1dmoA9 ILE 9 HG23 0.25 -0.01 -0.12 -0.04 0.93 1.01 1dmoA9 ILE 9 HD13 -0.09 -0.06 -0.27 -0.04 0.88 0.42 1dmoA9 ALA 10 H -0.01 0.32 -0.28 -0.55 8.40 7.88 1dmoA9 ALA 10 HA 0.02 0.02 0.45 -0.75 4.34 4.08 1dmoA9 ALA 10 HB3 0.01 0.02 0.15 -0.04 1.41 1.56 1dmoA9 GLU 11 H 0.05 0.47 -0.05 -0.55 8.60 8.53 1dmoA9 GLU 11 HA 0.10 0.05 0.41 -0.75 4.29 4.10 1dmoA9 GLU 11 HB2 0.10 0.00 0.14 -0.04 2.09 2.28 1dmoA9 GLU 11 HB3 0.28 0.07 0.02 -0.04 1.99 2.32 1dmoA9 GLU 11 HG2 0.15 0.01 0.06 -0.04 2.34 2.52 1dmoA9 GLU 11 HG3 0.09 -0.03 0.07 -0.04 2.34 2.42 1dmoA9 PHE 12 H 0.35 0.29 -0.48 -0.55 8.34 7.95 1dmoA9 PHE 12 HA 0.18 0.05 0.41 -0.75 4.62 4.52 1dmoA9 PHE 12 HB2 0.29 0.09 0.22 -0.04 3.15 3.71 1dmoA9 PHE 12 HB3 0.43 -0.06 -0.04 -0.04 3.06 3.34 1dmoA9 PHE 12 HD2 0.19 -0.09 -0.08 -0.04 7.28 7.26 1dmoA9 PHE 12 HE2 0.09 -0.01 -0.04 -0.04 7.38 7.38 1dmoA9 PHE 12 HZ 0.07 0.01 -0.05 -0.04 7.32 7.31 1dmoA9 LYS 13 H 0.23 0.71 -0.01 -0.55 8.42 8.80 1dmoA9 LYS 13 HA -0.42 -0.06 0.32 -0.75 4.32 3.41 1dmoA9 LYS 13 HB2 -0.61 -0.00 0.11 -0.04 1.87 1.33 1dmoA9 LYS 13 HB3 -0.15 0.12 0.10 -0.04 1.79 1.82 1dmoA9 LYS 13 HG2 -0.20 0.03 -0.15 -0.04 1.46 1.10 1dmoA9 LYS 13 HG3 -0.39 -0.07 0.01 -0.04 1.46 0.97 1dmoA9 LYS 13 HD2 -0.27 0.01 -0.03 -0.04 1.69 1.36 1dmoA9 LYS 13 HD3 -0.90 -0.05 -0.01 -0.04 1.68 0.67 1dmoA9 LYS 13 HE2 -0.27 -0.02 -0.03 -0.04 2.99 2.63 1dmoA9 LYS 13 HE3 -0.18 0.05 -0.02 -0.04 2.99 2.80 1dmoA9 GLU 14 H 0.05 0.44 -0.53 -0.55 8.60 8.02 1dmoA9 GLU 14 HA -0.03 -0.00 0.34 -0.75 4.29 3.84 1dmoA9 GLU 14 HB2 0.03 0.09 0.14 -0.04 2.09 2.31 1dmoA9 GLU 14 HB3 0.05 0.14 0.14 -0.04 1.99 2.27 1dmoA9 GLU 14 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.29 1dmoA9 GLU 14 HG3 -0.03 -0.02 -0.07 -0.04 2.34 2.18 1dmoA9 ALA 15 H 0.09 0.51 -0.10 -0.55 8.40 8.35 1dmoA9 ALA 15 HA 0.01 0.03 0.42 -0.75 4.34 4.04 1dmoA9 ALA 15 HB3 0.15 0.03 0.12 -0.04 1.41 1.66 1dmoA9 PHE 16 H 0.11 0.68 -0.06 -0.55 8.34 8.51 1dmoA9 PHE 16 HA -0.06 -0.06 0.26 -0.75 4.62 4.00 1dmoA9 PHE 16 HB2 -0.17 0.04 -0.00 -0.04 3.15 2.97 1dmoA9 PHE 16 HB3 -0.17 0.11 0.01 -0.04 3.06 2.97 1dmoA9 PHE 16 HD2 -0.34 0.05 -0.17 -0.04 7.28 6.78 1dmoA9 PHE 16 HE2 0.10 0.13 -0.20 -0.04 7.38 7.37 1dmoA9 PHE 16 HZ 0.11 0.06 -0.10 -0.04 7.32 7.35 1dmoA9 SER 17 H 0.02 0.58 -0.63 -0.55 8.46 7.87 1dmoA9 SER 17 HA -0.06 -0.02 0.63 -0.75 4.49 4.28 1dmoA9 SER 17 HB2 -0.04 -0.10 0.02 -0.04 3.95 3.79 1dmoA9 SER 17 HB3 -0.06 0.16 0.11 -0.04 3.93 4.10 1dmoA9 LEU 18 H -0.14 0.48 -0.06 -0.55 8.37 8.11 1dmoA9 LEU 18 HA -0.24 0.03 0.53 -0.75 4.35 3.92 1dmoA9 LEU 18 HB2 -0.51 0.12 0.28 -0.04 1.64 1.48 1dmoA9 LEU 18 HB3 -0.81 -0.07 0.01 -0.04 1.64 0.73 1dmoA9 LEU 18 HG -0.16 0.17 0.01 -0.04 1.64 1.62 1dmoA9 LEU 18 HD13 -0.15 -0.03 -0.05 -0.04 0.93 0.66 1dmoA9 LEU 18 HD23 -0.18 -0.02 0.04 -0.04 0.89 0.69 1dmoA9 PHE 19 H -0.19 0.40 -0.25 -0.55 8.34 7.75 1dmoA9 PHE 19 HA -0.07 0.18 0.67 -0.75 4.62 4.64 1dmoA9 PHE 19 HB2 -0.17 0.01 -0.01 -0.04 3.15 2.93 1dmoA9 PHE 19 HB3 -0.10 -0.11 0.13 -0.04 3.06 2.94 1dmoA9 PHE 19 HD2 -0.07 0.05 -0.08 -0.04 7.28 7.14 1dmoA9 PHE 19 HE2 -0.02 -0.01 -0.05 -0.04 7.38 7.26 1dmoA9 PHE 19 HZ -0.01 0.04 -0.09 -0.04 7.32 7.22 1dmoA9 ASP 20 H -0.11 0.32 -0.80 -0.55 8.40 7.26 1dmoA9 ASP 20 HA -0.11 -0.04 0.51 -0.75 4.63 4.24 1dmoA9 ASP 20 HB2 -0.10 0.08 0.11 -0.04 2.71 2.75 1dmoA9 ASP 20 HB3 -0.07 0.19 0.12 -0.04 2.70 2.90 1dmoA9 LYS 21 H -0.04 -0.03 0.32 -0.55 8.42 8.11 1dmoA9 LYS 21 HA -0.02 0.28 0.87 -0.75 4.32 4.70 1dmoA9 LYS 21 HB2 -0.01 -0.09 0.10 -0.04 1.87 1.83 1dmoA9 LYS 21 HB3 -0.01 0.02 0.05 -0.04 1.79 1.81 1dmoA9 LYS 21 HG2 -0.00 0.07 -0.75 -0.04 1.46 0.73 1dmoA9 LYS 21 HG3 0.01 -0.06 -0.03 -0.04 1.46 1.33 1dmoA9 LYS 21 HD2 0.00 -0.06 -0.02 -0.04 1.69 1.58 1dmoA9 LYS 21 HD3 -0.01 0.08 -0.02 -0.04 1.68 1.69 1dmoA9 LYS 21 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.90 1dmoA9 LYS 21 HE3 0.01 0.12 -0.13 -0.04 2.99 2.96 1dmoA9 ASP 22 H -0.02 -0.00 0.27 -0.55 8.40 8.10 1dmoA9 ASP 22 HA -0.00 0.21 0.59 -0.75 4.63 4.67 1dmoA9 ASP 22 HB2 -0.00 -0.05 0.18 -0.04 2.71 2.79 1dmoA9 ASP 22 HB3 0.01 0.04 0.09 -0.04 2.70 2.79 1dmoA9 GLY 23 H -0.01 0.01 -0.11 -0.55 8.43 7.77 1dmoA9 GLY 23 HA2 -0.01 0.08 0.26 -0.51 4.01 3.83 1dmoA9 GLY 23 HA3 -0.00 0.26 0.55 -0.51 4.01 4.31 1dmoA9 ASP 24 H 0.01 0.08 -0.77 -0.55 8.40 7.17 1dmoA9 ASP 24 HA 0.02 0.13 0.32 -0.75 4.63 4.35 1dmoA9 ASP 24 HB2 0.04 0.03 -0.01 -0.04 2.71 2.73 1dmoA9 ASP 24 HB3 0.02 0.07 0.03 -0.04 2.70 2.78 1dmoA9 GLY 25 H 0.03 -0.17 -0.71 -0.55 8.43 7.04 1dmoA9 GLY 25 HA2 0.08 0.05 0.20 -0.51 4.01 3.82 1dmoA9 GLY 25 HA3 0.09 0.20 0.73 -0.51 4.01 4.52 1dmoA9 THR 26 H 0.04 -0.04 0.07 -0.55 8.28 7.80 1dmoA9 THR 26 HA 0.38 0.11 0.71 -0.75 4.39 4.83 1dmoA9 THR 26 HB 0.18 0.16 -0.19 -0.04 4.32 4.43 1dmoA9 THR 26 HG23 0.13 -0.00 -0.54 -0.04 1.22 0.76 1dmoA9 ILE 27 H -0.01 0.51 0.26 -0.55 8.25 8.46 1dmoA9 ILE 27 HA -0.14 0.15 0.91 -0.75 4.18 4.34 1dmoA9 ILE 27 HB -0.17 -0.03 0.03 -0.04 1.89 1.68 1dmoA9 ILE 27 HG12 -0.01 0.10 -0.01 -0.04 1.49 1.53 1dmoA9 ILE 27 HG13 0.04 -0.11 -0.45 -0.04 1.21 0.64 1dmoA9 ILE 27 HG23 -1.04 0.01 -0.18 -0.04 0.93 -0.32 1dmoA9 ILE 27 HD13 0.04 0.01 -0.17 -0.04 0.88 0.72 1dmoA9 THR 28 H -0.05 0.20 0.19 -0.55 8.28 8.08 1dmoA9 THR 28 HA 0.01 0.18 1.01 -0.75 4.39 4.84 1dmoA9 THR 28 HB -0.00 -0.03 0.13 -0.04 4.32 4.37 1dmoA9 THR 28 HG23 -0.00 0.05 0.00 -0.04 1.22 1.24 1dmoA9 THR 29 H 0.02 0.34 0.16 -0.55 8.28 8.25 1dmoA9 THR 29 HA 0.03 0.07 0.27 -0.75 4.39 4.01 1dmoA9 THR 29 HB 0.01 0.03 -0.03 -0.04 4.32 4.28 1dmoA9 THR 29 HG23 0.03 0.02 -0.10 -0.04 1.22 1.13 1dmoA9 LYS 30 H -0.01 0.06 -0.51 -0.55 8.42 7.41 1dmoA9 LYS 30 HA -0.02 0.10 0.46 -0.75 4.32 4.11 1dmoA9 LYS 30 HB2 -0.02 0.06 0.06 -0.04 1.87 1.93 1dmoA9 LYS 30 HB3 -0.01 -0.00 0.08 -0.04 1.79 1.82 1dmoA9 LYS 30 HG2 -0.02 -0.20 0.04 -0.04 1.46 1.23 1dmoA9 LYS 30 HG3 -0.03 0.04 -0.38 -0.04 1.46 1.05 1dmoA9 LYS 30 HD2 -0.01 0.02 -0.00 -0.04 1.69 1.66 1dmoA9 LYS 30 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 1dmoA9 LYS 30 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 1dmoA9 LYS 30 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.90 1dmoA9 GLU 31 H -0.03 0.17 -0.03 -0.55 8.60 8.15 1dmoA9 GLU 31 HA -0.11 0.10 0.50 -0.75 4.29 4.02 1dmoA9 GLU 31 HB2 -0.06 -0.12 0.21 -0.04 2.09 2.08 1dmoA9 GLU 31 HB3 -0.12 0.04 0.10 -0.04 1.99 1.98 1dmoA9 GLU 31 HG2 -0.04 0.05 0.07 -0.04 2.34 2.38 1dmoA9 GLU 31 HG3 -0.03 -0.07 0.04 -0.04 2.34 2.24 1dmoA9 LEU 32 H -0.03 0.29 -0.78 -0.55 8.37 7.31 1dmoA9 LEU 32 HA 0.04 0.01 0.25 -0.75 4.35 3.90 1dmoA9 LEU 32 HB2 0.04 -0.06 0.04 -0.04 1.64 1.61 1dmoA9 LEU 32 HB3 0.00 0.05 0.10 -0.04 1.64 1.75 1dmoA9 LEU 32 HG 0.06 -0.04 -0.25 -0.04 1.64 1.37 1dmoA9 LEU 32 HD13 0.26 -0.01 -0.11 -0.04 0.93 1.03 1dmoA9 LEU 32 HD23 0.00 -0.00 -0.09 -0.04 0.89 0.77 1dmoA9 GLY 33 H -0.04 0.30 -0.16 -0.55 8.43 7.98 1dmoA9 GLY 33 HA2 -0.04 0.00 0.28 -0.51 4.01 3.74 1dmoA9 GLY 33 HA3 -0.05 0.07 0.23 -0.51 4.01 3.75 1dmoA9 THR 34 H -0.17 0.15 -0.54 -0.55 8.28 7.17 1dmoA9 THR 34 HA -0.21 0.04 0.39 -0.75 4.39 3.86 1dmoA9 THR 34 HB -0.37 0.06 0.17 -0.04 4.32 4.14 1dmoA9 THR 34 HG23 -1.45 -0.00 -0.16 -0.04 1.22 -0.43 1dmoA9 VAL 35 H -0.39 0.54 -0.03 -0.55 8.24 7.80 1dmoA9 VAL 35 HA -0.25 0.04 0.35 -0.75 4.13 3.52 1dmoA9 VAL 35 HB 0.13 0.05 0.06 -0.04 2.12 2.33 1dmoA9 VAL 35 HG13 0.02 -0.02 -0.22 -0.04 0.97 0.70 1dmoA9 VAL 35 HG23 -0.27 0.00 -0.07 -0.04 0.95 0.57 1dmoA9 MET 36 H -0.00 0.57 -0.23 -0.55 8.47 8.26 1dmoA9 MET 36 HA 0.09 -0.03 0.39 -0.75 4.52 4.21 1dmoA9 MET 36 HB2 -0.02 0.19 0.11 -0.04 2.15 2.38 1dmoA9 MET 36 HB3 -0.02 -0.06 -0.07 -0.04 2.03 1.84 1dmoA9 MET 36 HG2 0.10 -0.02 -0.06 -0.04 2.63 2.61 1dmoA9 MET 36 HG3 -0.02 -0.05 -0.16 -0.04 2.56 2.29 1dmoA9 MET 36 HE3 -0.59 -0.01 -0.11 -0.04 2.10 1.36 1dmoA9 ARG 37 H -0.04 0.48 -0.19 -0.55 8.46 8.15 1dmoA9 ARG 37 HA 0.01 0.32 0.47 -0.75 4.34 4.39 1dmoA9 ARG 37 HB2 -0.05 0.10 0.20 -0.04 1.90 2.11 1dmoA9 ARG 37 HB3 0.01 -0.04 -0.03 -0.04 1.80 1.70 1dmoA9 ARG 37 HG2 -0.00 0.02 0.09 -0.04 1.67 1.74 1dmoA9 ARG 37 HG3 -0.02 -0.03 0.07 -0.04 1.67 1.65 1dmoA9 ARG 37 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.10 1dmoA9 ARG 37 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.15 1dmoA9 SER 38 H 0.04 0.30 -0.50 -0.55 8.46 7.76 1dmoA9 SER 38 HA 0.12 0.04 0.45 -0.75 4.49 4.34 1dmoA9 SER 38 HB2 0.42 0.01 0.10 -0.04 3.95 4.44 1dmoA9 SER 38 HB3 0.26 0.06 0.13 -0.04 3.93 4.33 1dmoA9 LEU 39 H 0.08 0.34 -0.12 -0.55 8.37 8.13 1dmoA9 LEU 39 HA 0.10 0.00 0.42 -0.75 4.35 4.12 1dmoA9 LEU 39 HB2 0.00 0.12 0.25 -0.04 1.64 1.98 1dmoA9 LEU 39 HB3 -0.01 -0.06 -0.01 -0.04 1.64 1.53 1dmoA9 LEU 39 HG -0.07 -0.00 0.01 -0.04 1.64 1.55 1dmoA9 LEU 39 HD13 0.09 -0.03 0.00 -0.04 0.93 0.96 1dmoA9 LEU 39 HD23 -1.10 -0.03 -0.01 -0.04 0.89 -0.29 1dmoA9 GLY 40 H 0.04 0.23 0.03 -0.55 8.43 8.18 1dmoA9 GLY 40 HA2 0.05 0.09 0.24 -0.51 4.01 3.87 1dmoA9 GLY 40 HA3 0.06 0.03 0.50 -0.51 4.01 4.09 1dmoA9 GLN 41 H 0.02 -0.01 0.17 -0.55 8.47 8.11 1dmoA9 GLN 41 HA 0.01 0.17 0.70 -0.75 4.36 4.49 1dmoA9 GLN 41 HB2 -0.01 -0.05 -0.04 -0.04 2.15 2.00 1dmoA9 GLN 41 HB3 0.00 0.03 0.03 -0.04 2.02 2.04 1dmoA9 GLN 41 HG2 0.01 -0.04 0.05 -0.04 2.40 2.38 1dmoA9 GLN 41 HG3 -0.01 0.16 0.09 -0.04 2.39 2.59 1dmoA9 GLN 41 HE21 -0.13 0.00 -0.04 -0.04 6.97 6.76 1dmoA9 GLN 41 HE22 -0.07 -0.04 -0.04 -0.04 7.69 7.50 1dmoA9 ASN 42 H -0.00 0.09 -0.01 -0.55 8.53 8.06 1dmoA9 ASN 42 HA -0.01 0.22 0.75 -0.75 4.76 4.96 1dmoA9 ASN 42 HB2 0.00 -0.03 0.06 -0.04 2.88 2.87 1dmoA9 ASN 42 HB3 -0.00 -0.04 0.13 -0.04 2.79 2.83 1dmoA9 ASN 42 HD21 0.00 -0.07 -0.01 -0.04 7.03 6.91 1dmoA9 ASN 42 HD22 0.01 0.02 -0.03 -0.04 7.74 7.69 1dmoA9 PRO 43 HA -0.02 0.03 0.43 -0.51 4.44 4.38 1dmoA9 PRO 43 HB2 -0.03 -0.00 -0.12 -0.04 2.28 2.08 1dmoA9 PRO 43 HB3 -0.03 0.02 0.03 -0.04 2.02 2.00 1dmoA9 PRO 43 HG2 -0.03 0.04 -0.03 -0.04 2.03 1.96 1dmoA9 PRO 43 HG3 -0.04 0.05 -0.06 -0.04 2.03 1.94 1dmoA9 PRO 43 HD2 -0.02 0.21 -0.03 -0.04 3.68 3.80 1dmoA9 PRO 43 HD3 -0.02 0.08 -0.52 -0.04 3.65 3.15 1dmoA9 THR 44 H -0.02 0.06 0.21 -0.55 8.28 7.98 1dmoA9 THR 44 HA -0.01 0.29 0.76 -0.75 4.39 4.67 1dmoA9 THR 44 HB -0.01 -0.23 0.08 -0.04 4.32 4.12 1dmoA9 THR 44 HG23 -0.01 0.07 0.05 -0.04 1.22 1.29 1dmoA9 GLU 45 H -0.01 0.27 0.16 -0.55 8.60 8.47 1dmoA9 GLU 45 HA -0.02 0.09 0.32 -0.75 4.29 3.92 1dmoA9 GLU 45 HB2 -0.01 0.01 0.03 -0.04 2.09 2.08 1dmoA9 GLU 45 HB3 -0.01 0.05 0.10 -0.04 1.99 2.09 1dmoA9 GLU 45 HG2 -0.01 -0.04 0.16 -0.04 2.34 2.41 1dmoA9 GLU 45 HG3 -0.01 0.06 0.06 -0.04 2.34 2.41 1dmoA9 ALA 46 H -0.01 -0.05 -0.76 -0.55 8.40 7.04 1dmoA9 ALA 46 HA -0.01 0.18 0.56 -0.75 4.34 4.31 1dmoA9 ALA 46 HB3 -0.01 0.00 0.07 -0.04 1.41 1.44 1dmoA9 GLU 47 H -0.01 0.09 0.08 -0.55 8.60 8.20 1dmoA9 GLU 47 HA -0.02 0.09 0.39 -0.75 4.29 3.99 1dmoA9 GLU 47 HB2 -0.02 -0.08 0.15 -0.04 2.09 2.09 1dmoA9 GLU 47 HB3 -0.02 0.09 0.05 -0.04 1.99 2.06 1dmoA9 GLU 47 HG2 -0.01 0.04 0.08 -0.04 2.34 2.41 1dmoA9 GLU 47 HG3 -0.01 -0.08 0.16 -0.04 2.34 2.36 1dmoA9 LEU 48 H -0.02 0.56 -0.28 -0.55 8.37 8.08 1dmoA9 LEU 48 HA -0.03 0.03 0.30 -0.75 4.35 3.89 1dmoA9 LEU 48 HB2 -0.02 0.05 -0.17 -0.04 1.64 1.46 1dmoA9 LEU 48 HB3 -0.02 0.02 -0.06 -0.04 1.64 1.54 1dmoA9 LEU 48 HG -0.02 -0.00 -0.18 -0.04 1.64 1.40 1dmoA9 LEU 48 HD13 -0.03 -0.02 -0.09 -0.04 0.93 0.75 1dmoA9 LEU 48 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.74 1dmoA9 GLN 49 H -0.02 0.33 -0.44 -0.55 8.47 7.80 1dmoA9 GLN 49 HA -0.01 -0.04 0.42 -0.75 4.36 3.97 1dmoA9 GLN 49 HB2 -0.01 0.06 0.21 -0.04 2.15 2.36 1dmoA9 GLN 49 HB3 -0.01 0.16 0.26 -0.04 2.02 2.39 1dmoA9 GLN 49 HG2 -0.01 -0.01 -0.22 -0.04 2.40 2.12 1dmoA9 GLN 49 HG3 -0.01 -0.09 0.08 -0.04 2.39 2.33 1dmoA9 GLN 49 HE21 -0.01 0.02 0.02 -0.04 6.97 6.96 1dmoA9 GLN 49 HE22 -0.01 -0.02 -0.00 -0.04 7.69 7.61 1dmoA9 ASP 50 H -0.02 0.52 -0.23 -0.55 8.40 8.12 1dmoA9 ASP 50 HA -0.01 0.01 0.42 -0.75 4.63 4.29 1dmoA9 ASP 50 HB2 -0.02 0.14 0.16 -0.04 2.71 2.95 1dmoA9 ASP 50 HB3 -0.01 -0.03 0.04 -0.04 2.70 2.65 1dmoA9 MET 51 H -0.02 0.51 -0.33 -0.55 8.47 8.09 1dmoA9 MET 51 HA -0.03 0.06 0.53 -0.75 4.52 4.33 1dmoA9 MET 51 HB2 -0.03 0.16 0.11 -0.04 2.15 2.34 1dmoA9 MET 51 HB3 -0.04 -0.07 0.03 -0.04 2.03 1.90 1dmoA9 MET 51 HG2 -0.05 -0.02 -0.00 -0.04 2.63 2.52 1dmoA9 MET 51 HG3 -0.03 -0.01 -0.03 -0.04 2.56 2.45 1dmoA9 MET 51 HE3 -0.09 -0.01 -0.05 -0.04 2.10 1.91 1dmoA9 ILE 52 H -0.01 0.38 -0.22 -0.55 8.25 7.85 1dmoA9 ILE 52 HA -0.00 0.01 0.34 -0.75 4.18 3.78 1dmoA9 ILE 52 HB -0.01 0.16 0.24 -0.04 1.89 2.24 1dmoA9 ILE 52 HG12 -0.00 -0.04 -0.06 -0.04 1.49 1.35 1dmoA9 ILE 52 HG13 0.01 -0.07 -0.02 -0.04 1.21 1.08 1dmoA9 ILE 52 HG23 -0.00 -0.02 -0.18 -0.04 0.93 0.69 1dmoA9 ILE 52 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.73 1dmoA9 ASN 53 H -0.01 0.53 -0.05 -0.55 8.53 8.46 1dmoA9 ASN 53 HA -0.00 -0.03 0.30 -0.75 4.76 4.27 1dmoA9 ASN 53 HB2 -0.01 0.01 0.11 -0.04 2.88 2.95 1dmoA9 ASN 53 HB3 -0.01 0.13 0.03 -0.04 2.79 2.90 1dmoA9 ASN 53 HD21 -0.00 -0.04 0.04 -0.04 7.03 6.99 1dmoA9 ASN 53 HD22 -0.00 0.00 0.01 -0.04 7.74 7.71 1dmoA9 GLU 54 H -0.01 0.18 -0.88 -0.55 8.60 7.34 1dmoA9 GLU 54 HA -0.01 0.08 0.57 -0.75 4.29 4.18 1dmoA9 GLU 54 HB2 -0.01 0.10 0.12 -0.04 2.09 2.25 1dmoA9 GLU 54 HB3 -0.02 0.03 0.13 -0.04 1.99 2.09 1dmoA9 GLU 54 HG2 -0.02 -0.02 -0.01 -0.04 2.34 2.25 1dmoA9 GLU 54 HG3 -0.01 -0.02 -0.01 -0.04 2.34 2.26 1dmoA9 VAL 55 H -0.01 0.58 0.11 -0.55 8.24 8.37 1dmoA9 VAL 55 HA 0.00 0.09 0.58 -0.75 4.13 4.05 1dmoA9 VAL 55 HB 0.01 -0.10 0.15 -0.04 2.12 2.14 1dmoA9 VAL 55 HG13 -0.02 0.05 0.01 -0.04 0.97 0.97 1dmoA9 VAL 55 HG23 0.01 0.02 -0.07 -0.04 0.95 0.86 1dmoA9 ASP 56 H 0.00 0.23 -0.90 -0.55 8.40 7.18 1dmoA9 ASP 56 HA 0.01 -0.00 0.55 -0.75 4.63 4.43 1dmoA9 ASP 56 HB2 0.00 -0.07 -0.23 -0.04 2.71 2.38 1dmoA9 ASP 56 HB3 0.00 0.17 0.01 -0.04 2.70 2.84 1dmoA9 ALA 57 H 0.00 0.33 -0.08 -0.55 8.40 8.10 1dmoA9 ALA 57 HA 0.00 0.10 0.36 -0.75 4.34 4.05 1dmoA9 ALA 57 HB3 0.01 -0.05 -0.07 -0.04 1.41 1.26 1dmoA9 ASP 58 H 0.01 0.45 -0.90 -0.55 8.40 7.41 1dmoA9 ASP 58 HA 0.00 -0.01 0.21 -0.75 4.63 4.08 1dmoA9 ASP 58 HB2 0.00 -0.05 -0.48 -0.04 2.71 2.14 1dmoA9 ASP 58 HB3 0.00 0.11 0.38 -0.04 2.70 3.16 1dmoA9 GLY 59 H 0.01 -0.06 0.05 -0.55 8.43 7.88 1dmoA9 GLY 59 HA2 0.01 0.20 0.65 -0.51 4.01 4.36 1dmoA9 GLY 59 HA3 0.01 0.06 0.21 -0.51 4.01 3.77 1dmoA9 ASN 60 H 0.01 0.10 0.20 -0.55 8.53 8.29 1dmoA9 ASN 60 HA 0.02 0.17 0.57 -0.75 4.76 4.77 1dmoA9 ASN 60 HB2 0.02 0.06 0.27 -0.04 2.88 3.19 1dmoA9 ASN 60 HB3 0.03 0.00 0.08 -0.04 2.79 2.86 1dmoA9 ASN 60 HD21 0.03 -0.01 0.01 -0.04 7.03 7.01 1dmoA9 ASN 60 HD22 0.02 0.02 0.00 -0.04 7.74 7.74 1dmoA9 GLY 61 H 0.02 0.08 0.11 -0.55 8.43 8.10 1dmoA9 GLY 61 HA2 0.01 -0.02 0.32 -0.51 4.01 3.81 1dmoA9 GLY 61 HA3 0.01 0.18 0.48 -0.51 4.01 4.17 1dmoA9 THR 62 H 0.03 0.07 -0.37 -0.55 8.28 7.46 1dmoA9 THR 62 HA 0.03 -0.10 0.91 -0.75 4.39 4.48 1dmoA9 THR 62 HB 0.05 0.12 -0.08 -0.04 4.32 4.36 1dmoA9 THR 62 HG23 0.02 0.07 -0.24 -0.04 1.22 1.03 1dmoA9 ILE 63 H 0.09 0.75 0.32 -0.55 8.25 8.85 1dmoA9 ILE 63 HA 0.11 0.17 0.95 -0.75 4.18 4.66 1dmoA9 ILE 63 HB 0.21 -0.04 -0.04 -0.04 1.89 1.98 1dmoA9 ILE 63 HG12 0.07 0.21 -0.20 -0.04 1.49 1.53 1dmoA9 ILE 63 HG13 0.08 -0.18 -0.21 -0.04 1.21 0.85 1dmoA9 ILE 63 HG23 0.20 0.07 -0.13 -0.04 0.93 1.03 1dmoA9 ILE 63 HD13 0.08 0.00 -0.13 -0.04 0.88 0.80 1dmoA9 ASP 64 H 0.13 0.12 0.16 -0.55 8.40 8.26 1dmoA9 ASP 64 HA 0.35 0.21 0.75 -0.75 4.63 5.18 1dmoA9 ASP 64 HB2 0.07 -0.14 0.09 -0.04 2.71 2.68 1dmoA9 ASP 64 HB3 0.11 0.09 0.16 -0.04 2.70 3.02 1dmoA9 PHE 65 H 0.10 0.32 0.21 -0.55 8.34 8.42 1dmoA9 PHE 65 HA -1.67 0.07 0.37 -0.75 4.62 2.63 1dmoA9 PHE 65 HB2 -0.73 0.10 0.11 -0.04 3.15 2.58 1dmoA9 PHE 65 HB3 -0.26 0.04 0.12 -0.04 3.06 2.92 1dmoA9 PHE 65 HD2 -0.79 0.01 -0.07 -0.04 7.28 6.39 1dmoA9 PHE 65 HE2 -0.05 0.00 -0.20 -0.04 7.38 7.08 1dmoA9 PHE 65 HZ 0.11 0.04 0.01 -0.04 7.32 7.45 1dmoA9 PRO 66 HA -0.25 0.09 0.37 -0.51 4.44 4.14 1dmoA9 PRO 66 HB2 -0.04 0.06 -0.04 -0.04 2.28 2.22 1dmoA9 PRO 66 HB3 -0.04 0.08 0.06 -0.04 2.02 2.08 1dmoA9 PRO 66 HG2 0.01 0.05 0.04 -0.04 2.03 2.09 1dmoA9 PRO 66 HG3 0.03 0.12 0.05 -0.04 2.03 2.19 1dmoA9 PRO 66 HD2 0.02 -0.08 -0.10 -0.04 3.68 3.48 1dmoA9 PRO 66 HD3 0.09 0.19 0.15 -0.04 3.65 4.04 1dmoA9 GLU 67 H -0.03 0.13 -0.23 -0.55 8.60 7.92 1dmoA9 GLU 67 HA -0.04 0.06 0.37 -0.75 4.29 3.93 1dmoA9 GLU 67 HB2 0.06 0.05 0.09 -0.04 2.09 2.24 1dmoA9 GLU 67 HB3 0.02 0.06 0.04 -0.04 1.99 2.07 1dmoA9 GLU 67 HG2 0.02 -0.08 0.08 -0.04 2.34 2.32 1dmoA9 GLU 67 HG3 0.03 0.06 0.09 -0.04 2.34 2.48 1dmoA9 PHE 68 H 0.02 0.42 -0.41 -0.55 8.34 7.81 1dmoA9 PHE 68 HA -0.04 0.00 0.30 -0.75 4.62 4.13 1dmoA9 PHE 68 HB2 0.12 -0.00 -0.02 -0.04 3.15 3.20 1dmoA9 PHE 68 HB3 -0.43 0.22 0.10 -0.04 3.06 2.91 1dmoA9 PHE 68 HD2 -0.02 0.01 -0.25 -0.04 7.28 6.97 1dmoA9 PHE 68 HE2 -0.23 -0.01 -0.12 -0.04 7.38 6.98 1dmoA9 PHE 68 HZ -0.20 0.05 -0.12 -0.04 7.32 7.00 1dmoA9 LEU 69 H -0.18 0.42 -0.39 -0.55 8.37 7.67 1dmoA9 LEU 69 HA 0.02 0.02 0.42 -0.75 4.35 4.05 1dmoA9 LEU 69 HB2 -0.14 0.14 0.19 -0.04 1.64 1.79 1dmoA9 LEU 69 HB3 -0.07 -0.08 -0.02 -0.04 1.64 1.43 1dmoA9 LEU 69 HG -0.70 0.27 0.10 -0.04 1.64 1.27 1dmoA9 LEU 69 HD13 -0.19 -0.02 -0.04 -0.04 0.93 0.64 1dmoA9 LEU 69 HD23 -0.09 -0.02 -0.05 -0.04 0.89 0.69 1dmoA9 THR 70 H -0.09 0.45 -0.03 -0.55 8.28 8.05 1dmoA9 THR 70 HA -0.05 -0.03 0.30 -0.75 4.39 3.85 1dmoA9 THR 70 HB -0.06 0.11 0.16 -0.04 4.32 4.49 1dmoA9 THR 70 HG23 -0.05 -0.00 -0.18 -0.04 1.22 0.95 1dmoA9 MET 71 H -0.15 0.38 -0.60 -0.55 8.47 7.55 1dmoA9 MET 71 HA -0.11 0.02 0.43 -0.75 4.52 4.10 1dmoA9 MET 71 HB2 -0.43 0.22 0.08 -0.04 2.15 1.98 1dmoA9 MET 71 HB3 -0.21 -0.07 0.01 -0.04 2.03 1.71 1dmoA9 MET 71 HG2 -0.11 0.06 0.02 -0.04 2.63 2.56 1dmoA9 MET 71 HG3 -0.12 -0.06 -0.06 -0.04 2.56 2.28 1dmoA9 MET 71 HE3 -0.04 -0.01 -0.14 -0.04 2.10 1.86 1dmoA9 MET 72 H -0.26 0.47 -0.11 -0.55 8.47 8.02 1dmoA9 MET 72 HA -0.15 0.02 0.48 -0.75 4.52 4.11 1dmoA9 MET 72 HB2 0.05 0.10 0.24 -0.04 2.15 2.50 1dmoA9 MET 72 HB3 0.23 -0.04 -0.03 -0.04 2.03 2.14 1dmoA9 MET 72 HG2 -0.85 0.20 0.06 -0.04 2.63 1.99 1dmoA9 MET 72 HG3 -0.37 -0.04 -0.01 -0.04 2.56 2.10 1dmoA9 MET 72 HE3 -0.09 -0.01 -0.02 -0.04 2.10 1.95 1dmoA9 ALA 73 H -0.03 0.68 -0.07 -0.55 8.40 8.44 1dmoA9 ALA 73 HA 0.01 0.12 0.21 -0.75 4.34 3.93 1dmoA9 ALA 73 HB3 -0.02 -0.01 -0.14 -0.04 1.41 1.20 1dmoA9 ARG 74 H -0.05 0.39 -0.58 -0.55 8.46 7.67 1dmoA9 ARG 74 HA -0.02 -0.05 0.43 -0.75 4.34 3.94 1dmoA9 ARG 74 HB2 -0.06 0.21 0.19 -0.04 1.90 2.20 1dmoA9 ARG 74 HB3 -0.04 -0.03 -0.03 -0.04 1.80 1.67 1dmoA9 ARG 74 HG2 -0.03 -0.05 0.06 -0.04 1.67 1.62 1dmoA9 ARG 74 HG3 -0.04 0.03 0.05 -0.04 1.67 1.67 1dmoA9 ARG 74 HD2 -0.03 -0.03 -0.01 -0.04 3.22 3.10 1dmoA9 ARG 74 HD3 -0.05 0.01 0.01 -0.04 3.22 3.15 1dmoA9 LYS 75 H -0.04 0.37 -0.12 -0.55 8.42 8.07 1dmoA9 LYS 75 HA -0.02 0.05 0.54 -0.75 4.32 4.14 1dmoA9 LYS 75 HB2 -0.04 0.10 0.17 -0.04 1.87 2.06 1dmoA9 LYS 75 HB3 -0.02 -0.03 0.01 -0.04 1.79 1.72 1dmoA9 LYS 75 HG2 -0.04 -0.02 0.00 -0.04 1.46 1.36 1dmoA9 LYS 75 HG3 -0.05 -0.05 0.02 -0.04 1.46 1.34 1dmoA9 LYS 75 HD2 -0.02 0.06 0.08 -0.04 1.69 1.77 1dmoA9 LYS 75 HD3 -0.03 -0.05 -0.00 -0.04 1.68 1.56 1dmoA9 LYS 75 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.94 1dmoA9 LYS 75 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.94 1dmoA9 MET 76 H -0.00 0.51 -0.21 -0.55 8.47 8.22 1dmoA9 MET 76 HA 0.02 0.07 0.61 -0.75 4.52 4.46 1dmoA9 MET 76 HB2 0.04 0.07 -0.05 -0.04 2.15 2.17 1dmoA9 MET 76 HB3 0.03 -0.01 -0.01 -0.04 2.03 2.01 1dmoA9 MET 76 HG2 0.06 -0.01 0.01 -0.04 2.63 2.64 1dmoA9 MET 76 HG3 0.06 -0.02 -0.10 -0.04 2.56 2.46 1dmoA9 MET 76 HE3 0.05 -0.02 -0.06 -0.04 2.10 2.03 1dmoA9 LYS 77 H -0.00 0.13 -0.57 -0.55 8.42 7.42 1dmoA9 LYS 77 HA -0.01 -0.07 0.38 -0.75 4.32 3.87 1dmoA9 LYS 77 HB2 0.00 -0.00 -0.46 -0.04 1.87 1.37 1dmoA9 LYS 77 HB3 0.00 0.01 0.42 -0.04 1.79 2.19 1dmoA9 LYS 77 HG2 -0.00 -0.08 -0.04 -0.04 1.46 1.30 1dmoA9 LYS 77 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.43 1dmoA9 LYS 77 HD2 -0.00 0.03 -0.03 -0.04 1.69 1.64 1dmoA9 LYS 77 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 1dmoA9 LYS 77 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 1dmoA9 LYS 77 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1dmoA9 ASP 78 H -0.01 0.09 0.06 -0.55 8.40 7.99 1dmoA9 ASP 78 HA -0.01 -0.06 0.24 -0.75 4.63 4.05 1dmoA9 ASP 78 HB2 -0.01 -0.01 -0.07 -0.04 2.71 2.57 1dmoA9 ASP 78 HB3 -0.00 0.18 -0.08 -0.04 2.70 2.76 1dmoA9 THR 79 H -0.01 0.15 0.18 -0.55 8.28 8.06 1dmoA9 THR 79 HA -0.00 0.16 0.48 -0.75 4.39 4.28 1dmoA9 THR 79 HB -0.01 0.17 -0.27 -0.04 4.32 4.17 1dmoA9 THR 79 HG23 -0.01 -0.01 -0.31 -0.04 1.22 0.86 1dmoA9 ASP 80 H -0.01 0.15 0.08 -0.55 8.40 8.08 1dmoA9 ASP 80 HA 0.00 0.15 0.51 -0.75 4.63 4.54 1dmoA9 ASP 80 HB2 0.00 -0.02 0.18 -0.04 2.71 2.83 1dmoA9 ASP 80 HB3 0.01 -0.04 0.12 -0.04 2.70 2.75 1dmoA9 SER 81 H 0.00 0.44 0.37 -0.55 8.46 8.73 1dmoA9 SER 81 HA 0.00 -0.01 0.30 -0.75 4.49 4.03 1dmoA9 SER 81 HB2 0.00 0.09 0.17 -0.04 3.95 4.17 1dmoA9 SER 81 HB3 0.01 0.05 0.01 -0.04 3.93 3.95 1dmoA9 GLU 82 H 0.02 0.07 -0.65 -0.55 8.60 7.49 1dmoA9 GLU 82 HA 0.05 0.07 0.31 -0.75 4.29 3.97 1dmoA9 GLU 82 HB2 0.03 -0.03 0.00 -0.04 2.09 2.05 1dmoA9 GLU 82 HB3 0.05 0.01 -0.03 -0.04 1.99 1.98 1dmoA9 GLU 82 HG2 0.04 0.12 0.08 -0.04 2.34 2.54 1dmoA9 GLU 82 HG3 0.02 -0.08 0.02 -0.04 2.34 2.26 1dmoA9 GLU 83 H 0.02 0.65 -0.37 -0.55 8.60 8.35 1dmoA9 GLU 83 HA 0.05 0.03 0.39 -0.75 4.29 4.00 1dmoA9 GLU 83 HB2 0.01 -0.06 0.06 -0.04 2.09 2.06 1dmoA9 GLU 83 HB3 0.02 -0.01 -0.04 -0.04 1.99 1.91 1dmoA9 GLU 83 HG2 0.02 0.16 0.09 -0.04 2.34 2.56 1dmoA9 GLU 83 HG3 0.01 -0.05 -0.03 -0.04 2.34 2.23 1dmoA9 GLU 84 H 0.00 0.16 -0.03 -0.55 8.60 8.18 1dmoA9 GLU 84 HA -0.01 -0.00 0.32 -0.75 4.29 3.84 1dmoA9 GLU 84 HB2 -0.01 0.10 0.06 -0.04 2.09 2.19 1dmoA9 GLU 84 HB3 -0.02 0.02 0.04 -0.04 1.99 1.99 1dmoA9 GLU 84 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.29 1dmoA9 GLU 84 HG3 -0.01 -0.05 0.08 -0.04 2.34 2.32 1dmoA9 ILE 85 H 0.01 0.40 -0.60 -0.55 8.25 7.52 1dmoA9 ILE 85 HA -0.12 0.04 0.45 -0.75 4.18 3.80 1dmoA9 ILE 85 HB 0.10 0.17 0.16 -0.04 1.89 2.28 1dmoA9 ILE 85 HG12 -0.00 -0.02 -0.08 -0.04 1.49 1.35 1dmoA9 ILE 85 HG13 0.01 0.09 -0.12 -0.04 1.21 1.15 1dmoA9 ILE 85 HG23 0.14 -0.03 -0.13 -0.04 0.93 0.87 1dmoA9 ILE 85 HD13 0.06 0.00 -0.13 -0.04 0.88 0.77 1dmoA9 ARG 86 H 0.11 0.77 0.17 -0.55 8.46 8.95 1dmoA9 ARG 86 HA 0.37 -0.06 0.32 -0.75 4.34 4.22 1dmoA9 ARG 86 HB2 0.10 0.14 0.19 -0.04 1.90 2.28 1dmoA9 ARG 86 HB3 0.16 -0.07 0.00 -0.04 1.80 1.85 1dmoA9 ARG 86 HG2 0.32 -0.07 0.07 -0.04 1.67 1.95 1dmoA9 ARG 86 HG3 0.16 0.19 0.06 -0.04 1.67 2.04 1dmoA9 ARG 86 HD2 0.11 -0.03 -0.04 -0.04 3.22 3.22 1dmoA9 ARG 86 HD3 0.20 -0.04 -0.01 -0.04 3.22 3.34 1dmoA9 GLU 87 H -0.00 0.41 -0.89 -0.55 8.60 7.57 1dmoA9 GLU 87 HA -0.03 0.01 0.53 -0.75 4.29 4.05 1dmoA9 GLU 87 HB2 -0.01 0.02 -0.01 -0.04 2.09 2.06 1dmoA9 GLU 87 HB3 -0.04 0.14 0.06 -0.04 1.99 2.11 1dmoA9 GLU 87 HG2 -0.03 -0.03 -0.07 -0.04 2.34 2.17 1dmoA9 GLU 87 HG3 -0.01 -0.03 -0.02 -0.04 2.34 2.24 1dmoA9 ALA 88 H -0.13 0.48 0.13 -0.55 8.40 8.33 1dmoA9 ALA 88 HA -0.08 0.00 0.37 -0.75 4.34 3.88 1dmoA9 ALA 88 HB3 -0.38 0.01 0.12 -0.04 1.41 1.13 1dmoA9 PHE 89 H -0.30 0.37 -0.60 -0.55 8.34 7.26 1dmoA9 PHE 89 HA 0.05 0.02 0.47 -0.75 4.62 4.41 1dmoA9 PHE 89 HB2 -0.57 0.17 0.01 -0.04 3.15 2.73 1dmoA9 PHE 89 HB3 -0.39 -0.12 -0.10 -0.04 3.06 2.41 1dmoA9 PHE 89 HD2 -0.01 -0.00 -0.14 -0.04 7.28 7.08 1dmoA9 PHE 89 HE2 0.09 -0.01 -0.17 -0.04 7.38 7.25 1dmoA9 PHE 89 HZ 0.33 0.02 -0.19 -0.04 7.32 7.43 1dmoA9 ARG 90 H -0.09 0.43 -0.02 -0.55 8.46 8.23 1dmoA9 ARG 90 HA -0.09 -0.09 0.34 -0.75 4.34 3.74 1dmoA9 ARG 90 HB2 -0.06 0.13 0.28 -0.04 1.90 2.20 1dmoA9 ARG 90 HB3 -0.03 0.06 0.04 -0.04 1.80 1.82 1dmoA9 ARG 90 HG2 -0.01 -0.03 0.09 -0.04 1.67 1.68 1dmoA9 ARG 90 HG3 -0.01 -0.03 0.04 -0.04 1.67 1.63 1dmoA9 ARG 90 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.14 1dmoA9 ARG 90 HD3 -0.01 0.02 -0.06 -0.04 3.22 3.13 1dmoA9 VAL 91 H 0.00 0.41 -0.70 -0.55 8.24 7.41 1dmoA9 VAL 91 HA -0.12 0.01 0.36 -0.75 4.13 3.63 1dmoA9 VAL 91 HB -0.19 0.12 0.08 -0.04 2.12 2.09 1dmoA9 VAL 91 HG13 -0.45 -0.03 -0.04 -0.04 0.97 0.41 1dmoA9 VAL 91 HG23 -0.07 0.03 -0.01 -0.04 0.95 0.86 1dmoA9 PHE 92 H 0.32 0.53 -0.09 -0.55 8.34 8.54 1dmoA9 PHE 92 HA -0.00 0.11 0.61 -0.75 4.62 4.59 1dmoA9 PHE 92 HB2 0.04 0.03 0.08 -0.04 3.15 3.26 1dmoA9 PHE 92 HB3 0.02 -0.16 0.17 -0.04 3.06 3.06 1dmoA9 PHE 92 HD2 -0.00 0.08 0.11 -0.04 7.28 7.43 1dmoA9 PHE 92 HE2 -0.06 0.04 0.01 -0.04 7.38 7.33 1dmoA9 PHE 92 HZ -0.11 0.00 -0.05 -0.04 7.32 7.13 1dmoA9 ASP 93 H 0.07 0.46 -0.53 -0.55 8.40 7.85 1dmoA9 ASP 93 HA 0.10 -0.06 0.64 -0.75 4.63 4.56 1dmoA9 ASP 93 HB2 0.02 0.13 0.13 -0.04 2.71 2.94 1dmoA9 ASP 93 HB3 0.05 -0.02 -0.04 -0.04 2.70 2.65 1dmoA9 LYS 94 H 0.07 -0.09 0.29 -0.55 8.42 8.14 1dmoA9 LYS 94 HA 0.03 0.24 0.71 -0.75 4.32 4.54 1dmoA9 LYS 94 HB2 0.02 0.00 0.12 -0.04 1.87 1.96 1dmoA9 LYS 94 HB3 0.02 0.15 -0.21 -0.04 1.79 1.71 1dmoA9 LYS 94 HG2 0.06 -0.08 0.08 -0.04 1.46 1.48 1dmoA9 LYS 94 HG3 0.04 -0.02 -0.18 -0.04 1.46 1.25 1dmoA9 LYS 94 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 1dmoA9 LYS 94 HD3 0.03 0.08 -0.06 -0.04 1.68 1.69 1dmoA9 LYS 94 HE2 0.07 0.09 0.07 -0.04 2.99 3.18 1dmoA9 LYS 94 HE3 0.05 -0.06 0.02 -0.04 2.99 2.95 1dmoA9 ASP 95 H 0.07 -0.13 0.25 -0.55 8.40 8.04 1dmoA9 ASP 95 HA 0.04 0.27 0.74 -0.75 4.63 4.93 1dmoA9 ASP 95 HB2 0.06 0.03 0.15 -0.04 2.71 2.91 1dmoA9 ASP 95 HB3 0.08 -0.21 0.09 -0.04 2.70 2.63 1dmoA9 GLY 96 H 0.06 -0.00 -0.14 -0.55 8.43 7.80 1dmoA9 GLY 96 HA2 0.05 0.06 0.23 -0.51 4.01 3.84 1dmoA9 GLY 96 HA3 0.04 0.19 0.51 -0.51 4.01 4.24 1dmoA9 ASN 97 H 0.08 -0.16 -0.44 -0.55 8.53 7.46 1dmoA9 ASN 97 HA 0.07 0.26 0.65 -0.75 4.76 4.99 1dmoA9 ASN 97 HB2 0.14 -0.14 0.17 -0.04 2.88 3.01 1dmoA9 ASN 97 HB3 0.15 0.04 0.12 -0.04 2.79 3.05 1dmoA9 ASN 97 HD21 0.04 0.08 -0.02 -0.04 7.03 7.10 1dmoA9 ASN 97 HD22 0.07 -0.08 0.01 -0.04 7.74 7.70 1dmoA9 GLY 98 H 0.16 0.04 0.11 -0.55 8.43 8.20 1dmoA9 GLY 98 HA2 0.21 0.15 0.38 -0.51 4.01 4.24 1dmoA9 GLY 98 HA3 -0.10 0.08 0.35 -0.51 4.01 3.83 1dmoA9 TYR 99 H 0.21 0.06 0.17 -0.55 8.29 8.18 1dmoA9 TYR 99 HA 0.02 0.22 0.96 -0.75 4.56 5.00 1dmoA9 TYR 99 HB2 0.02 -0.06 0.08 -0.04 3.06 3.05 1dmoA9 TYR 99 HB3 0.00 0.01 -0.08 -0.04 2.98 2.88 1dmoA9 TYR 99 HD2 -0.02 -0.11 -0.24 -0.04 7.15 6.74 1dmoA9 TYR 99 HE2 -0.03 0.06 -0.11 -0.04 6.85 6.73 1dmoA9 ILE 100 H 0.11 0.52 0.36 -0.55 8.25 8.69 1dmoA9 ILE 100 HA 0.11 0.23 0.87 -0.75 4.18 4.64 1dmoA9 ILE 100 HB 0.03 0.04 0.02 -0.04 1.89 1.95 1dmoA9 ILE 100 HG12 -0.08 0.02 0.13 -0.04 1.49 1.52 1dmoA9 ILE 100 HG13 -0.11 -0.01 -0.28 -0.04 1.21 0.77 1dmoA9 ILE 100 HG23 0.14 0.01 -0.29 -0.04 0.93 0.75 1dmoA9 ILE 100 HD13 -0.19 0.01 -0.09 -0.04 0.88 0.56 1dmoA9 SER 101 H 0.04 0.20 0.16 -0.55 8.46 8.32 1dmoA9 SER 101 HA -0.00 0.24 0.60 -0.75 4.49 4.57 1dmoA9 SER 101 HB2 0.01 0.02 0.24 -0.04 3.95 4.18 1dmoA9 SER 101 HB3 -0.01 -0.14 0.12 -0.04 3.93 3.87 1dmoA9 ALA 102 H -0.04 0.86 0.38 -0.55 8.40 9.05 1dmoA9 ALA 102 HA -0.15 0.05 0.32 -0.75 4.34 3.80 1dmoA9 ALA 102 HB3 -0.06 0.06 0.00 -0.04 1.41 1.38 1dmoA9 ALA 103 H -0.04 0.06 -0.41 -0.55 8.40 7.47 1dmoA9 ALA 103 HA -0.02 0.15 0.50 -0.75 4.34 4.21 1dmoA9 ALA 103 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 1dmoA9 GLU 104 H -0.05 0.09 -0.01 -0.55 8.60 8.09 1dmoA9 GLU 104 HA -0.07 0.08 0.35 -0.75 4.29 3.90 1dmoA9 GLU 104 HB2 -0.33 0.03 0.08 -0.04 2.09 1.83 1dmoA9 GLU 104 HB3 -0.75 0.07 0.07 -0.04 1.99 1.34 1dmoA9 GLU 104 HG2 0.00 -0.13 0.16 -0.04 2.34 2.33 1dmoA9 GLU 104 HG3 0.13 0.06 0.10 -0.04 2.34 2.59 1dmoA9 LEU 105 H -0.15 0.45 -0.60 -0.55 8.37 7.52 1dmoA9 LEU 105 HA -0.09 0.02 0.31 -0.75 4.35 3.84 1dmoA9 LEU 105 HB2 -0.20 -0.02 -0.09 -0.04 1.64 1.30 1dmoA9 LEU 105 HB3 -0.17 0.12 0.05 -0.04 1.64 1.60 1dmoA9 LEU 105 HG -0.02 -0.07 -0.28 -0.04 1.64 1.23 1dmoA9 LEU 105 HD13 -1.20 -0.01 -0.14 -0.04 0.93 -0.46 1dmoA9 LEU 105 HD23 -0.21 0.01 -0.13 -0.04 0.89 0.52 1dmoA9 ARG 106 H -0.06 0.53 -0.13 -0.55 8.46 8.25 1dmoA9 ARG 106 HA 0.03 -0.02 0.33 -0.75 4.34 3.93 1dmoA9 ARG 106 HB2 -0.02 0.09 0.20 -0.04 1.90 2.13 1dmoA9 ARG 106 HB3 -0.02 0.07 0.06 -0.04 1.80 1.87 1dmoA9 ARG 106 HG2 -0.00 -0.06 0.08 -0.04 1.67 1.65 1dmoA9 ARG 106 HG3 0.01 -0.02 0.03 -0.04 1.67 1.65 1dmoA9 ARG 106 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.16 1dmoA9 ARG 106 HD3 -0.06 0.01 -0.10 -0.04 3.22 3.02 1dmoA9 HIS 107 H 0.02 0.33 -0.70 -0.55 8.41 7.51 1dmoA9 HIS 107 HA -0.01 0.01 0.51 -0.75 4.63 4.38 1dmoA9 HIS 107 HB2 -0.05 -0.04 0.10 -0.04 3.26 3.23 1dmoA9 HIS 107 HB3 -0.08 0.12 0.05 -0.04 3.20 3.25 1dmoA9 HIS 107 HD2 0.03 -0.02 -0.02 -0.04 6.97 6.91 1dmoA9 HIS 107 HE1 0.03 0.01 -0.02 -0.04 7.75 7.73 1dmoA9 VAL 108 H -0.05 0.49 0.01 -0.55 8.24 8.14 1dmoA9 VAL 108 HA 0.01 0.05 0.38 -0.75 4.13 3.81 1dmoA9 VAL 108 HB 0.05 0.09 0.10 -0.04 2.12 2.31 1dmoA9 VAL 108 HG13 -0.52 -0.02 -0.18 -0.04 0.97 0.21 1dmoA9 VAL 108 HG23 -0.32 0.04 -0.07 -0.04 0.95 0.55 1dmoA9 MET 109 H 0.06 0.46 -0.42 -0.55 8.47 8.02 1dmoA9 MET 109 HA 0.05 0.09 0.59 -0.75 4.52 4.49 1dmoA9 MET 109 HB2 0.11 0.11 0.02 -0.04 2.15 2.35 1dmoA9 MET 109 HB3 0.09 -0.03 -0.05 -0.04 2.03 2.00 1dmoA9 MET 109 HG2 0.36 -0.02 -0.12 -0.04 2.63 2.81 1dmoA9 MET 109 HG3 0.20 -0.00 -0.09 -0.04 2.56 2.62 1dmoA9 MET 109 HE3 0.08 0.02 -0.21 -0.04 2.10 1.94 1dmoA9 THR 110 H 0.04 0.29 -0.26 -0.55 8.28 7.80 1dmoA9 THR 110 HA 0.01 0.07 0.62 -0.75 4.39 4.33 1dmoA9 THR 110 HB -0.06 0.07 0.15 -0.04 4.32 4.43 1dmoA9 THR 110 HG23 -0.06 -0.03 0.05 -0.04 1.22 1.14 1dmoA9 ASN 111 H 0.09 0.49 -0.16 -0.55 8.53 8.40 1dmoA9 ASN 111 HA 0.05 0.13 0.70 -0.75 4.76 4.89 1dmoA9 ASN 111 HB2 0.15 0.15 0.07 -0.04 2.88 3.20 1dmoA9 ASN 111 HB3 0.07 -0.01 0.11 -0.04 2.79 2.92 1dmoA9 ASN 111 HD21 0.17 -0.03 -0.01 -0.04 7.03 7.12 1dmoA9 ASN 111 HD22 0.08 0.00 0.01 -0.04 7.74 7.80 1dmoA9 LEU 112 H 0.03 0.08 -0.64 -0.55 8.37 7.28 1dmoA9 LEU 112 HA -0.01 0.10 0.46 -0.75 4.35 4.15 1dmoA9 LEU 112 HB2 -0.01 0.27 0.20 -0.04 1.64 2.07 1dmoA9 LEU 112 HB3 0.01 -0.19 0.09 -0.04 1.64 1.51 1dmoA9 LEU 112 HG -0.01 -0.04 -0.22 -0.04 1.64 1.33 1dmoA9 LEU 112 HD13 -0.06 0.01 0.00 -0.04 0.93 0.84 1dmoA9 LEU 112 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 1dmoA9 GLY 113 H 0.01 0.03 -0.04 -0.55 8.43 7.88 1dmoA9 GLY 113 HA2 0.00 0.17 0.28 -0.51 4.01 3.95 1dmoA9 GLY 113 HA3 -0.00 0.08 0.37 -0.51 4.01 3.94 1dmoA9 GLU 114 H 0.01 0.20 0.04 -0.55 8.60 8.31 1dmoA9 GLU 114 HA 0.01 0.11 0.37 -0.75 4.29 4.02 1dmoA9 GLU 114 HB2 0.00 0.21 -0.06 -0.04 2.09 2.20 1dmoA9 GLU 114 HB3 0.00 -0.04 0.13 -0.04 1.99 2.04 1dmoA9 GLU 114 HG2 0.01 0.07 -0.00 -0.04 2.34 2.38 1dmoA9 GLU 114 HG3 0.01 -0.03 -0.42 -0.04 2.34 1.85 1dmoA9 LYS 115 H 0.00 -0.12 -1.47 -0.55 8.42 6.28 1dmoA9 LYS 115 HA 0.00 0.10 0.41 -0.75 4.32 4.08 1dmoA9 LYS 115 HB2 0.00 0.05 0.00 -0.04 1.87 1.89 1dmoA9 LYS 115 HB3 0.00 -0.01 -0.06 -0.04 1.79 1.68 1dmoA9 LYS 115 HG2 -0.00 -0.01 0.12 -0.04 1.46 1.53 1dmoA9 LYS 115 HG3 -0.00 0.02 0.07 -0.04 1.46 1.51 1dmoA9 LYS 115 HD2 -0.00 0.02 0.01 -0.04 1.69 1.68 1dmoA9 LYS 115 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 1dmoA9 LYS 115 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 1dmoA9 LYS 115 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 1dmoA9 LEU 116 H 0.01 -0.01 -1.28 -0.55 8.37 6.54 1dmoA9 LEU 116 HA 0.01 0.12 0.74 -0.75 4.35 4.46 1dmoA9 LEU 116 HB2 0.03 0.03 -0.03 -0.04 1.64 1.63 1dmoA9 LEU 116 HB3 0.03 -0.00 -0.11 -0.04 1.64 1.51 1dmoA9 LEU 116 HG 0.01 0.16 -0.48 -0.04 1.64 1.28 1dmoA9 LEU 116 HD13 0.04 -0.02 -0.10 -0.04 0.93 0.82 1dmoA9 LEU 116 HD23 -0.00 0.01 0.00 -0.04 0.89 0.86 1dmoA9 THR 117 H 0.00 0.17 0.06 -0.55 8.28 7.96 1dmoA9 THR 117 HA 0.00 0.12 0.46 -0.75 4.39 4.22 1dmoA9 THR 117 HB 0.00 -0.34 0.03 -0.04 4.32 3.97 1dmoA9 THR 117 HG23 0.00 0.04 0.08 -0.04 1.22 1.30 1dmoA9 ASP 118 H 0.00 0.20 0.23 -0.55 8.40 8.29 1dmoA9 ASP 118 HA 0.01 0.15 0.41 -0.75 4.63 4.45 1dmoA9 ASP 118 HB2 -0.00 -0.06 0.17 -0.04 2.71 2.77 1dmoA9 ASP 118 HB3 -0.01 0.04 0.04 -0.04 2.70 2.74 1dmoA9 GLU 119 H 0.00 0.09 -0.09 -0.55 8.60 8.07 1dmoA9 GLU 119 HA 0.01 0.11 0.42 -0.75 4.29 4.08 1dmoA9 GLU 119 HB2 0.00 0.00 -0.00 -0.04 2.09 2.06 1dmoA9 GLU 119 HB3 0.00 0.07 0.03 -0.04 1.99 2.06 1dmoA9 GLU 119 HG2 0.00 0.05 0.03 -0.04 2.34 2.38 1dmoA9 GLU 119 HG3 0.00 -0.10 0.11 -0.04 2.34 2.30 1dmoA9 GLU 120 H 0.01 -0.00 -0.39 -0.55 8.60 7.66 1dmoA9 GLU 120 HA 0.01 0.08 0.38 -0.75 4.29 4.00 1dmoA9 GLU 120 HB2 0.00 -0.04 0.08 -0.04 2.09 2.10 1dmoA9 GLU 120 HB3 0.01 0.10 0.09 -0.04 1.99 2.15 1dmoA9 GLU 120 HG2 -0.00 0.02 -0.03 -0.04 2.34 2.28 1dmoA9 GLU 120 HG3 -0.00 0.02 -0.22 -0.04 2.34 2.11 1dmoA9 VAL 121 H 0.02 0.61 -0.24 -0.55 8.24 8.08 1dmoA9 VAL 121 HA 0.05 0.04 0.31 -0.75 4.13 3.78 1dmoA9 VAL 121 HB 0.04 0.13 0.16 -0.04 2.12 2.41 1dmoA9 VAL 121 HG13 0.12 -0.02 -0.16 -0.04 0.97 0.87 1dmoA9 VAL 121 HG23 0.07 0.00 -0.11 -0.04 0.95 0.86 1dmoA9 ASP 122 H 0.03 0.53 -0.16 -0.55 8.40 8.25 1dmoA9 ASP 122 HA 0.04 -0.03 0.33 -0.75 4.63 4.22 1dmoA9 ASP 122 HB2 0.02 0.01 0.12 -0.04 2.71 2.81 1dmoA9 ASP 122 HB3 0.02 0.15 0.15 -0.04 2.70 2.98 1dmoA9 GLU 123 H 0.02 0.44 -0.28 -0.55 8.60 8.24 1dmoA9 GLU 123 HA 0.02 -0.02 0.35 -0.75 4.29 3.88 1dmoA9 GLU 123 HB2 0.01 0.10 0.18 -0.04 2.09 2.34 1dmoA9 GLU 123 HB3 0.01 0.02 -0.04 -0.04 1.99 1.94 1dmoA9 GLU 123 HG2 0.01 -0.04 0.05 -0.04 2.34 2.32 1dmoA9 GLU 123 HG3 0.01 -0.03 0.02 -0.04 2.34 2.29 1dmoA9 MET 124 H 0.04 0.47 -0.42 -0.55 8.47 8.01 1dmoA9 MET 124 HA 0.02 0.07 0.57 -0.75 4.52 4.42 1dmoA9 MET 124 HB2 -0.01 0.05 0.08 -0.04 2.15 2.23 1dmoA9 MET 124 HB3 0.04 -0.01 0.04 -0.04 2.03 2.07 1dmoA9 MET 124 HG2 -0.06 -0.07 -0.06 -0.04 2.63 2.40 1dmoA9 MET 124 HG3 -0.06 0.01 -0.00 -0.04 2.56 2.46 1dmoA9 MET 124 HE3 -0.98 -0.03 -0.20 -0.04 2.10 0.85 1dmoA9 ILE 125 H 0.11 0.72 0.08 -0.55 8.25 8.61 1dmoA9 ILE 125 HA 0.24 -0.03 0.34 -0.75 4.18 3.98 1dmoA9 ILE 125 HB 0.06 0.12 0.08 -0.04 1.89 2.11 1dmoA9 ILE 125 HG12 0.32 -0.04 -0.06 -0.04 1.49 1.67 1dmoA9 ILE 125 HG13 0.13 0.09 -0.32 -0.04 1.21 1.08 1dmoA9 ILE 125 HG23 0.01 -0.03 -0.04 -0.04 0.93 0.83 1dmoA9 ILE 125 HD13 0.03 -0.02 -0.05 -0.04 0.88 0.80 1dmoA9 ARG 126 H 0.06 0.48 -0.60 -0.55 8.46 7.84 1dmoA9 ARG 126 HA 0.03 -0.03 0.34 -0.75 4.34 3.92 1dmoA9 ARG 126 HB2 0.03 0.05 0.06 -0.04 1.90 1.99 1dmoA9 ARG 126 HB3 0.02 0.16 -0.01 -0.04 1.80 1.93 1dmoA9 ARG 126 HG2 0.02 -0.02 0.03 -0.04 1.67 1.65 1dmoA9 ARG 126 HG3 0.02 -0.06 0.06 -0.04 1.67 1.65 1dmoA9 ARG 126 HD2 0.01 -0.04 0.00 -0.04 3.22 3.15 1dmoA9 ARG 126 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.18 1dmoA9 GLU 127 H 0.06 0.61 -0.55 -0.55 8.60 8.17 1dmoA9 GLU 127 HA 0.03 0.13 0.87 -0.75 4.29 4.56 1dmoA9 GLU 127 HB2 0.03 0.14 0.12 -0.04 2.09 2.33 1dmoA9 GLU 127 HB3 0.02 -0.07 0.23 -0.04 1.99 2.13 1dmoA9 GLU 127 HG2 0.02 0.00 -0.36 -0.04 2.34 1.96 1dmoA9 GLU 127 HG3 0.01 0.02 -0.01 -0.04 2.34 2.32 1dmoA9 ALA 128 H 0.08 0.54 -0.28 -0.55 8.40 8.20 1dmoA9 ALA 128 HA 0.16 0.11 0.46 -0.75 4.34 4.32 1dmoA9 ALA 128 HB3 0.12 -0.02 0.08 -0.04 1.41 1.55 1dmoA9 ASN 129 H 0.05 0.21 -1.16 -0.55 8.53 7.09 1dmoA9 ASN 129 HA 0.03 0.06 0.27 -0.75 4.76 4.36 1dmoA9 ASN 129 HB2 0.03 0.02 -0.11 -0.04 2.88 2.78 1dmoA9 ASN 129 HB3 0.05 0.05 0.09 -0.04 2.79 2.94 1dmoA9 ASN 129 HD21 0.03 -0.01 0.02 -0.04 7.03 7.03 1dmoA9 ASN 129 HD22 0.03 -0.05 0.03 -0.04 7.74 7.72 1dmoA9 ILE 130 H 0.03 0.06 -0.20 -0.55 8.25 7.58 1dmoA9 ILE 130 HA 0.02 0.14 0.48 -0.75 4.18 4.07 1dmoA9 ILE 130 HB 0.01 0.06 -0.09 -0.04 1.89 1.83 1dmoA9 ILE 130 HG12 0.02 0.03 -0.20 -0.04 1.49 1.30 1dmoA9 ILE 130 HG13 0.02 0.03 -0.09 -0.04 1.21 1.14 1dmoA9 ILE 130 HG23 -0.00 -0.10 0.02 -0.04 0.93 0.81 1dmoA9 ILE 130 HD13 0.01 0.04 -0.05 -0.04 0.88 0.84 1dmoA9 ASP 131 H -0.01 -0.14 0.18 -0.55 8.40 7.88 1dmoA9 ASP 131 HA -0.01 0.27 0.84 -0.75 4.63 4.98 1dmoA9 ASP 131 HB2 -0.03 0.02 0.02 -0.04 2.71 2.68 1dmoA9 ASP 131 HB3 -0.02 0.15 -0.08 -0.04 2.70 2.72 1dmoA9 GLY 132 H -0.02 -0.17 0.15 -0.55 8.43 7.84 1dmoA9 GLY 132 HA2 -0.01 0.13 0.37 -0.51 4.01 3.99 1dmoA9 GLY 132 HA3 -0.02 0.18 0.51 -0.51 4.01 4.17 1dmoA9 ASP 133 H -0.04 0.19 0.11 -0.55 8.40 8.12 1dmoA9 ASP 133 HA -0.03 0.13 0.37 -0.75 4.63 4.36 1dmoA9 ASP 133 HB2 -0.07 -0.12 0.01 -0.04 2.71 2.50 1dmoA9 ASP 133 HB3 -0.04 0.08 0.09 -0.04 2.70 2.79 1dmoA9 GLY 134 H -0.03 -0.23 -0.56 -0.55 8.43 7.06 1dmoA9 GLY 134 HA2 -0.02 0.04 0.27 -0.51 4.01 3.80 1dmoA9 GLY 134 HA3 -0.02 0.20 0.78 -0.51 4.01 4.46 1dmoA9 GLN 135 H -0.04 -0.12 0.02 -0.55 8.47 7.79 1dmoA9 GLN 135 HA 0.03 0.20 0.66 -0.75 4.36 4.50 1dmoA9 GLN 135 HB2 -0.16 -0.02 0.02 -0.04 2.15 1.95 1dmoA9 GLN 135 HB3 -0.01 -0.02 -0.04 -0.04 2.02 1.91 1dmoA9 GLN 135 HG2 -0.03 0.05 -0.17 -0.04 2.40 2.21 1dmoA9 GLN 135 HG3 -0.06 -0.07 -0.28 -0.04 2.39 1.94 1dmoA9 GLN 135 HE21 -0.12 -0.01 -0.07 -0.04 6.97 6.73 1dmoA9 GLN 135 HE22 -0.20 0.04 -0.03 -0.04 7.69 7.46 1dmoA9 VAL 136 H 0.14 0.37 0.29 -0.55 8.24 8.50 1dmoA9 VAL 136 HA 0.06 0.28 0.81 -0.75 4.13 4.53 1dmoA9 VAL 136 HB -0.21 -0.06 -0.03 -0.04 2.12 1.78 1dmoA9 VAL 136 HG13 -0.31 0.05 -0.15 -0.04 0.97 0.52 1dmoA9 VAL 136 HG23 -0.11 0.07 -0.32 -0.04 0.95 0.55 1dmoA9 ASN 137 H -0.03 0.35 0.10 -0.55 8.53 8.40 1dmoA9 ASN 137 HA -0.74 0.23 0.66 -0.75 4.76 4.16 1dmoA9 ASN 137 HB2 -0.16 0.08 0.25 -0.04 2.88 3.01 1dmoA9 ASN 137 HB3 -0.36 -0.11 0.22 -0.04 2.79 2.49 1dmoA9 ASN 137 HD21 -0.39 0.03 -0.01 -0.04 7.03 6.61 1dmoA9 ASN 137 HD22 -0.76 0.02 0.05 -0.04 7.74 7.01 1dmoA9 TYR 138 H -0.19 0.45 0.40 -0.55 8.29 8.39 1dmoA9 TYR 138 HA -0.61 0.03 0.23 -0.75 4.56 3.45 1dmoA9 TYR 138 HB2 -1.32 0.02 -0.00 -0.04 3.06 1.72 1dmoA9 TYR 138 HB3 -0.37 0.02 0.05 -0.04 2.98 2.64 1dmoA9 TYR 138 HD2 -0.09 -0.05 -0.43 -0.04 7.15 6.55 1dmoA9 TYR 138 HE2 0.04 0.00 -0.08 -0.04 6.85 6.77 1dmoA9 GLU 139 H -0.96 0.11 -0.57 -0.55 8.60 6.64 1dmoA9 GLU 139 HA -0.26 0.09 0.41 -0.75 4.29 3.77 1dmoA9 GLU 139 HB2 -0.25 0.06 -0.02 -0.04 2.09 1.83 1dmoA9 GLU 139 HB3 -0.67 0.04 0.07 -0.04 1.99 1.39 1dmoA9 GLU 139 HG2 -0.58 -0.10 0.02 -0.04 2.34 1.64 1dmoA9 GLU 139 HG3 -0.29 0.02 0.03 -0.04 2.34 2.07 1dmoA9 GLU 140 H -0.24 0.25 -0.03 -0.55 8.60 8.04 1dmoA9 GLU 140 HA -0.06 0.08 0.44 -0.75 4.29 4.00 1dmoA9 GLU 140 HB2 -0.07 0.06 0.19 -0.04 2.09 2.23 1dmoA9 GLU 140 HB3 -0.00 0.03 -0.05 -0.04 1.99 1.92 1dmoA9 GLU 140 HG2 -0.10 -0.05 0.05 -0.04 2.34 2.19 1dmoA9 GLU 140 HG3 -0.05 0.03 0.04 -0.04 2.34 2.32 1dmoA9 PHE 141 H 0.04 0.44 -0.30 -0.55 8.34 7.95 1dmoA9 PHE 141 HA -0.04 0.05 0.30 -0.75 4.62 4.18 1dmoA9 PHE 141 HB2 -0.23 -0.04 -0.09 -0.04 3.15 2.74 1dmoA9 PHE 141 HB3 -0.24 0.09 -0.10 -0.04 3.06 2.76 1dmoA9 PHE 141 HD2 0.07 0.01 -0.16 -0.04 7.28 7.16 1dmoA9 PHE 141 HE2 0.05 0.02 -0.17 -0.04 7.38 7.24 1dmoA9 PHE 141 HZ 0.02 -0.00 -0.16 -0.04 7.32 7.14 1dmoA9 VAL 142 H 0.09 0.62 -0.25 -0.55 8.24 8.15 1dmoA9 VAL 142 HA 0.23 -0.03 0.28 -0.75 4.13 3.87 1dmoA9 VAL 142 HB 0.11 0.24 0.13 -0.04 2.12 2.55 1dmoA9 VAL 142 HG13 0.13 -0.02 -0.01 -0.04 0.97 1.04 1dmoA9 VAL 142 HG23 0.44 -0.04 -0.02 -0.04 0.95 1.29 1dmoA9 GLN 143 H 0.00 0.28 -0.87 -0.55 8.47 7.34 1dmoA9 GLN 143 HA -0.00 0.20 0.62 -0.75 4.36 4.42 1dmoA9 GLN 143 HB2 -0.01 -0.03 0.05 -0.04 2.15 2.12 1dmoA9 GLN 143 HB3 -0.02 0.11 0.17 -0.04 2.02 2.23 1dmoA9 GLN 143 HG2 -0.04 0.05 -0.28 -0.04 2.40 2.09 1dmoA9 GLN 143 HG3 -0.03 -0.05 -0.20 -0.04 2.39 2.07 1dmoA9 GLN 143 HE21 -0.02 0.00 -0.02 -0.04 6.97 6.89 1dmoA9 GLN 143 HE22 -0.02 -0.03 -0.01 -0.04 7.69 7.59 1dmoA9 MET 144 H -0.08 0.49 0.08 -0.55 8.47 8.41 1dmoA9 MET 144 HA -0.09 0.04 0.39 -0.75 4.52 4.10 1dmoA9 MET 144 HB2 -0.32 -0.00 0.07 -0.04 2.15 1.85 1dmoA9 MET 144 HB3 -0.22 -0.03 0.02 -0.04 2.03 1.76 1dmoA9 MET 144 HG2 -0.06 -0.01 0.00 -0.04 2.63 2.51 1dmoA9 MET 144 HG3 -0.06 0.07 0.00 -0.04 2.56 2.53 1dmoA9 MET 144 HE3 -0.07 0.01 -0.12 -0.04 2.10 1.88 1dmoA9 MET 145 H -0.12 0.30 -0.70 -0.55 8.47 7.41 1dmoA9 MET 145 HA -0.14 0.07 0.56 -0.75 4.52 4.26 1dmoA9 MET 145 HB2 -0.03 0.18 -0.04 -0.04 2.15 2.22 1dmoA9 MET 145 HB3 0.01 -0.02 -0.17 -0.04 2.03 1.80 1dmoA9 MET 145 HG2 0.09 -0.06 -0.13 -0.04 2.63 2.48 1dmoA9 MET 145 HG3 -0.02 -0.02 -0.04 -0.04 2.56 2.43 1dmoA9 MET 145 HE3 0.18 -0.02 -0.12 -0.04 2.10 2.09 1dmoA9 THR 146 H -0.03 0.24 -0.48 -0.55 8.28 7.46 1dmoA9 THR 146 HA -0.02 0.00 0.52 -0.75 4.39 4.14 1dmoA9 THR 146 HB 0.01 0.01 -0.11 -0.04 4.32 4.19 1dmoA9 THR 146 HG23 0.00 -0.06 -0.08 -0.04 1.22 1.05 1dmoA9 ALA 147 H -0.02 0.12 0.05 -0.55 8.40 8.00 1dmoA9 ALA 147 HA -0.01 0.18 0.79 -0.75 4.34 4.54 1dmoA9 ALA 147 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 1dmoA9 LYS 148 H -0.01 -0.04 -0.14 -0.55 8.42 7.67 1dmoA9 LYS 148 HA -0.01 0.27 0.62 -0.75 4.32 4.45 1dmoA9 LYS 148 HB2 -0.01 -0.02 0.06 -0.04 1.87 1.86 1dmoA9 LYS 148 HB3 -0.01 0.03 0.05 -0.04 1.79 1.83 1dmoA9 LYS 148 HG2 -0.01 0.05 -0.24 -0.04 1.46 1.22 1dmoA9 LYS 148 HG3 -0.01 -0.01 -0.04 -0.04 1.46 1.36 1dmoA9 LYS 148 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1dmoA9 LYS 148 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.62 1dmoA9 LYS 148 HE2 -0.01 0.01 0.04 -0.04 2.99 2.99 1dmoA9 LYS 148 HE3 -0.01 0.05 -0.00 -0.04 2.99 2.99