============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 2 1.000 112.191 -13.912 160.347 -99.200 -91.000 PHE 26 1.000 106.444 -9.680 160.846 -99.200 -91.000 HIS 39 0.900 107.199 -9.950 164.788 -99.200 -91.000 PHE 63 1.000 110.945 0.516 154.912 -99.200 -91.000 PHE 70 1.000 96.260 4.732 154.975 -99.200 -91.000 HIS 96 0.900 92.826 -2.972 151.364 -99.200 -91.000 PHE 109 1.000 91.664 -12.317 159.820 -99.200 -91.000 TYR 120 0.840 98.932 -14.657 162.710 -99.200 -91.000 TYR 130 0.840 89.003 -13.491 149.858 -99.200 -91.000 TYR 151 0.840 96.336 -9.497 175.839 -99.200 -91.000 HIS 159 0.900 100.432 1.890 165.687 -99.200 -91.000 TYR 165 0.840 112.265 1.071 164.677 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dioB1 GLY 46 HA2 0.27 -0.11 0.27 -0.51 4.01 3.93 1dioB1 GLY 46 HA3 0.10 0.00 0.16 -0.51 4.01 3.77 1dioB1 PHE 47 H 0.60 0.09 0.07 -0.55 8.34 8.56 1dioB1 PHE 47 HA 0.01 0.20 0.75 -0.75 4.62 4.83 1dioB1 PHE 47 HB2 0.01 -0.04 0.18 -0.04 3.15 3.26 1dioB1 PHE 47 HB3 0.00 0.07 -0.14 -0.04 3.06 2.95 1dioB1 PHE 47 HD2 0.01 -0.09 0.03 -0.04 7.28 7.20 1dioB1 PHE 47 HE2 0.03 0.00 -0.02 -0.04 7.38 7.36 1dioB1 PHE 47 HZ 0.08 -0.08 -0.21 -0.04 7.32 7.07 1dioB1 LEU 48 H -0.21 0.26 -0.09 -0.55 8.37 7.78 1dioB1 LEU 48 HA -0.22 0.26 0.79 -0.75 4.35 4.43 1dioB1 LEU 48 HB2 -0.39 0.03 0.09 -0.04 1.64 1.32 1dioB1 LEU 48 HB3 -0.22 0.01 -0.08 -0.04 1.64 1.32 1dioB1 LEU 48 HG -1.68 -0.10 -0.30 -0.04 1.64 -0.49 1dioB1 LEU 48 HD13 -0.09 0.01 -0.17 -0.04 0.93 0.64 1dioB1 LEU 48 HD23 -0.21 0.02 -0.11 -0.04 0.89 0.56 1dioB1 THR 49 H -0.05 0.74 0.21 -0.55 8.28 8.62 1dioB1 THR 49 HA -0.03 0.14 0.94 -0.75 4.39 4.69 1dioB1 THR 49 HB -0.01 0.03 0.09 -0.04 4.32 4.39 1dioB1 THR 49 HG23 -0.00 -0.02 -0.24 -0.04 1.22 0.92 1dioB1 GLU 50 H -0.00 0.15 0.15 -0.55 8.60 8.35 1dioB1 GLU 50 HA 0.01 0.25 0.68 -0.75 4.29 4.48 1dioB1 GLU 50 HB2 0.03 0.00 0.17 -0.04 2.09 2.25 1dioB1 GLU 50 HB3 0.03 -0.09 0.02 -0.04 1.99 1.92 1dioB1 GLU 50 HG2 0.09 -0.03 -0.10 -0.04 2.34 2.26 1dioB1 GLU 50 HG3 0.04 0.01 -0.17 -0.04 2.34 2.17 1dioB1 VAL 51 H 0.01 0.86 0.29 -0.55 8.24 8.84 1dioB1 VAL 51 HA 0.00 0.14 0.79 -0.75 4.13 4.32 1dioB1 VAL 51 HB 0.00 -0.02 0.16 -0.04 2.12 2.22 1dioB1 VAL 51 HG13 -0.00 0.02 -0.18 -0.04 0.97 0.77 1dioB1 VAL 51 HG23 0.00 0.03 -0.17 -0.04 0.95 0.77 1dioB1 GLY 52 H 0.01 0.05 -0.23 -0.55 8.43 7.72 1dioB1 GLY 52 HA2 0.01 -0.02 0.34 -0.51 4.01 3.83 1dioB1 GLY 52 HA3 0.01 0.17 0.46 -0.51 4.01 4.14 1dioB1 GLU 53 H 0.01 0.07 0.16 -0.55 8.60 8.29 1dioB1 GLU 53 HA 0.03 0.17 0.42 -0.75 4.29 4.16 1dioB1 GLU 53 HB2 0.00 -0.08 0.16 -0.04 2.09 2.13 1dioB1 GLU 53 HB3 0.01 -0.04 0.11 -0.04 1.99 2.02 1dioB1 GLU 53 HG2 0.01 0.16 -0.09 -0.04 2.34 2.39 1dioB1 GLU 53 HG3 0.03 0.17 0.04 -0.04 2.34 2.54 1dioB1 ALA 54 H 0.03 0.42 0.06 -0.55 8.40 8.37 1dioB1 ALA 54 HA 0.01 0.06 0.32 -0.75 4.34 3.98 1dioB1 ALA 54 HB3 0.01 -0.01 -0.16 -0.04 1.41 1.21 1dioB1 ARG 55 H 0.01 0.16 0.18 -0.55 8.46 8.25 1dioB1 ARG 55 HA 0.01 0.17 0.91 -0.75 4.34 4.67 1dioB1 ARG 55 HB2 0.00 0.10 -0.00 -0.04 1.90 1.96 1dioB1 ARG 55 HB3 0.00 -0.05 0.12 -0.04 1.80 1.83 1dioB1 ARG 55 HG2 0.01 0.01 -0.13 -0.04 1.67 1.52 1dioB1 ARG 55 HG3 0.00 -0.03 -0.01 -0.04 1.67 1.59 1dioB1 ARG 55 HD2 0.00 -0.05 -0.03 -0.04 3.22 3.10 1dioB1 ARG 55 HD3 0.00 0.07 -0.19 -0.04 3.22 3.07 1dioB1 GLN 56 H 0.00 0.08 0.12 -0.55 8.47 8.12 1dioB1 GLN 56 HA -0.00 0.12 0.53 -0.75 4.36 4.26 1dioB1 GLN 56 HB2 -0.00 0.03 0.12 -0.04 2.15 2.26 1dioB1 GLN 56 HB3 0.00 -0.08 0.13 -0.04 2.02 2.03 1dioB1 GLN 56 HG2 -0.00 -0.07 -0.05 -0.04 2.40 2.24 1dioB1 GLN 56 HG3 -0.00 0.10 -0.32 -0.04 2.39 2.13 1dioB1 GLN 56 HE21 -0.01 0.10 -0.21 -0.04 6.97 6.81 1dioB1 GLN 56 HE22 -0.00 -0.06 -0.25 -0.04 7.69 7.34 1dioB1 GLY 57 H -0.00 0.27 0.03 -0.55 8.43 8.18 1dioB1 GLY 57 HA2 0.00 0.04 0.60 -0.51 4.01 4.15 1dioB1 GLY 57 HA3 0.00 -0.14 0.41 -0.51 4.01 3.77 1dioB1 THR 58 H 0.00 0.05 0.22 -0.55 8.28 8.00 1dioB1 THR 58 HA 0.00 0.20 0.51 -0.75 4.39 4.34 1dioB1 THR 58 HB 0.00 -0.00 0.06 -0.04 4.32 4.33 1dioB1 THR 58 HG23 0.00 0.03 -0.02 -0.04 1.22 1.19 1dioB1 GLN 59 H 0.00 0.01 0.11 -0.55 8.47 8.05 1dioB1 GLN 59 HA 0.00 0.26 0.84 -0.75 4.36 4.71 1dioB1 GLN 59 HB2 0.00 -0.05 0.06 -0.04 2.15 2.13 1dioB1 GLN 59 HB3 0.00 0.01 0.03 -0.04 2.02 2.02 1dioB1 GLN 59 HG2 0.00 -0.07 -0.20 -0.04 2.40 2.10 1dioB1 GLN 59 HG3 0.00 0.01 -0.02 -0.04 2.39 2.35 1dioB1 GLN 59 HE21 0.00 0.02 0.03 -0.04 6.97 6.99 1dioB1 GLN 59 HE22 0.00 -0.02 0.02 -0.04 7.69 7.65 1dioB1 GLN 60 H 0.01 0.22 0.05 -0.55 8.47 8.19 1dioB1 GLN 60 HA 0.01 -0.01 0.37 -0.75 4.36 3.98 1dioB1 GLN 60 HB2 0.01 0.08 0.23 -0.04 2.15 2.43 1dioB1 GLN 60 HB3 0.01 0.44 -0.05 -0.04 2.02 2.37 1dioB1 GLN 60 HG2 0.01 0.02 0.04 -0.04 2.40 2.42 1dioB1 GLN 60 HG3 0.01 -0.09 0.09 -0.04 2.39 2.35 1dioB1 GLN 60 HE21 0.01 0.00 0.04 -0.04 6.97 6.98 1dioB1 GLN 60 HE22 0.01 -0.05 0.04 -0.04 7.69 7.65 1dioB1 ASP 61 H 0.01 0.08 -0.52 -0.55 8.40 7.42 1dioB1 ASP 61 HA 0.01 0.32 0.81 -0.75 4.63 5.01 1dioB1 ASP 61 HB2 0.01 0.05 0.23 -0.04 2.71 2.95 1dioB1 ASP 61 HB3 0.01 0.06 0.02 -0.04 2.70 2.74 1dioB1 GLU 62 H 0.01 0.13 -0.32 -0.55 8.60 7.87 1dioB1 GLU 62 HA 0.01 0.30 1.04 -0.75 4.29 4.89 1dioB1 GLU 62 HB2 0.00 0.06 -0.05 -0.04 2.09 2.06 1dioB1 GLU 62 HB3 0.00 -0.04 -0.11 -0.04 1.99 1.80 1dioB1 GLU 62 HG2 0.00 0.15 0.14 -0.04 2.34 2.59 1dioB1 GLU 62 HG3 0.01 -0.07 -0.13 -0.04 2.34 2.10 1dioB1 VAL 63 H 0.01 0.87 0.35 -0.55 8.24 8.93 1dioB1 VAL 63 HA 0.02 0.19 0.77 -0.75 4.13 4.36 1dioB1 VAL 63 HB 0.02 -0.02 0.02 -0.04 2.12 2.10 1dioB1 VAL 63 HG13 0.03 -0.02 -0.28 -0.04 0.97 0.66 1dioB1 VAL 63 HG23 0.04 0.00 -0.27 -0.04 0.95 0.68 1dioB1 ILE 64 H 0.01 0.48 0.19 -0.55 8.25 8.37 1dioB1 ILE 64 HA -0.01 0.32 1.07 -0.75 4.18 4.81 1dioB1 ILE 64 HB -0.01 0.04 0.11 -0.04 1.89 1.99 1dioB1 ILE 64 HG12 -0.01 -0.04 -0.09 -0.04 1.49 1.31 1dioB1 ILE 64 HG13 -0.01 -0.07 -0.09 -0.04 1.21 1.00 1dioB1 ILE 64 HG23 -0.02 -0.01 -0.23 -0.04 0.93 0.62 1dioB1 ILE 64 HD13 -0.01 0.03 -0.19 -0.04 0.88 0.67 1dioB1 ILE 65 H -0.03 0.60 0.29 -0.55 8.25 8.56 1dioB1 ILE 65 HA -0.04 0.13 0.96 -0.75 4.18 4.48 1dioB1 ILE 65 HB -0.07 -0.07 0.10 -0.04 1.89 1.81 1dioB1 ILE 65 HG12 -0.02 0.03 -0.15 -0.04 1.49 1.31 1dioB1 ILE 65 HG13 -0.02 0.03 -0.16 -0.04 1.21 1.02 1dioB1 ILE 65 HG23 -0.13 -0.02 -0.25 -0.04 0.93 0.49 1dioB1 ILE 65 HD13 -0.02 -0.01 -0.15 -0.04 0.88 0.66 1dioB1 ALA 66 H -0.06 0.98 0.38 -0.55 8.40 9.16 1dioB1 ALA 66 HA -0.12 0.33 1.08 -0.75 4.34 4.89 1dioB1 ALA 66 HB3 -0.05 -0.03 -0.10 -0.04 1.41 1.19 1dioB1 VAL 67 H -0.21 0.54 0.34 -0.55 8.24 8.35 1dioB1 VAL 67 HA -0.28 0.26 1.15 -0.75 4.13 4.51 1dioB1 VAL 67 HB -0.72 -0.11 0.09 -0.04 2.12 1.33 1dioB1 VAL 67 HG13 -0.92 0.00 -0.18 -0.04 0.97 -0.18 1dioB1 VAL 67 HG23 -0.20 0.09 -0.13 -0.04 0.95 0.66 1dioB1 GLY 68 H -0.07 0.15 0.27 -0.55 8.43 8.24 1dioB1 GLY 68 HA2 -0.08 0.19 0.38 -0.51 4.01 3.99 1dioB1 GLY 68 HA3 0.00 -0.12 0.38 -0.51 4.01 3.76 1dioB1 PRO 69 HA -0.26 0.15 0.17 -0.51 4.44 3.99 1dioB1 PRO 69 HB2 0.15 0.01 -0.11 -0.04 2.28 2.28 1dioB1 PRO 69 HB3 -0.02 0.11 0.09 -0.04 2.02 2.16 1dioB1 PRO 69 HG2 0.07 -0.00 -0.19 -0.04 2.03 1.86 1dioB1 PRO 69 HG3 -0.00 0.06 -0.02 -0.04 2.03 2.03 1dioB1 PRO 69 HD2 0.02 -0.07 0.14 -0.04 3.68 3.73 1dioB1 PRO 69 HD3 -0.05 0.20 0.23 -0.04 3.65 3.99 1dioB1 ALA 70 H 0.00 -0.09 -0.21 -0.55 8.40 7.56 1dioB1 ALA 70 HA -0.23 0.33 0.96 -0.75 4.34 4.64 1dioB1 ALA 70 HB3 -0.15 -0.04 0.09 -0.04 1.41 1.27 1dioB1 PHE 71 H 0.07 0.17 -0.12 -0.55 8.34 7.90 1dioB1 PHE 71 HA -0.22 -0.06 0.47 -0.75 4.62 4.05 1dioB1 PHE 71 HB2 -0.20 -0.19 0.09 -0.04 3.15 2.80 1dioB1 PHE 71 HB3 -0.18 0.18 0.03 -0.04 3.06 3.06 1dioB1 PHE 71 HD2 -0.27 0.01 -0.39 -0.04 7.28 6.58 1dioB1 PHE 71 HE2 -0.10 0.02 -0.18 -0.04 7.38 7.07 1dioB1 PHE 71 HZ -0.05 0.01 -0.11 -0.04 7.32 7.14 1dioB1 GLY 72 H -0.34 0.10 0.20 -0.55 8.43 7.85 1dioB1 GLY 72 HA2 0.14 -0.06 0.37 -0.51 4.01 3.94 1dioB1 GLY 72 HA3 -0.01 -0.02 0.42 -0.51 4.01 3.89 1dioB1 LEU 73 H -0.02 0.48 -0.12 -0.55 8.37 8.15 1dioB1 LEU 73 HA -0.03 0.18 0.78 -0.75 4.35 4.52 1dioB1 LEU 73 HB2 -0.09 0.08 -0.25 -0.04 1.64 1.34 1dioB1 LEU 73 HB3 -0.19 -0.37 0.23 -0.04 1.64 1.26 1dioB1 LEU 73 HG -0.07 -0.04 -0.01 -0.04 1.64 1.47 1dioB1 LEU 73 HD13 -0.04 0.02 -0.08 -0.04 0.93 0.78 1dioB1 LEU 73 HD23 -0.05 0.03 -0.04 -0.04 0.89 0.78 1dioB1 ALA 74 H -0.22 0.13 0.21 -0.55 8.40 7.97 1dioB1 ALA 74 HA -0.05 0.12 0.66 -0.75 4.34 4.32 1dioB1 ALA 74 HB3 -0.21 -0.01 0.09 -0.04 1.41 1.24 1dioB1 GLN 75 H -0.03 0.20 0.04 -0.55 8.47 8.15 1dioB1 GLN 75 HA -0.02 0.25 0.75 -0.75 4.36 4.59 1dioB1 GLN 75 HB2 0.13 -0.11 -0.06 -0.04 2.15 2.08 1dioB1 GLN 75 HB3 0.07 0.06 -0.04 -0.04 2.02 2.07 1dioB1 GLN 75 HG2 0.04 0.09 0.03 -0.04 2.40 2.51 1dioB1 GLN 75 HG3 0.05 -0.01 -0.23 -0.04 2.39 2.16 1dioB1 GLN 75 HE21 0.09 0.29 0.10 -0.04 6.97 7.42 1dioB1 GLN 75 HE22 0.09 0.01 -0.10 -0.04 7.69 7.65 1dioB1 THR 76 H -0.21 0.05 0.16 -0.55 8.28 7.74 1dioB1 THR 76 HA -0.19 0.14 0.39 -0.75 4.39 3.97 1dioB1 THR 76 HB -0.13 0.01 0.03 -0.04 4.32 4.20 1dioB1 THR 76 HG23 -0.14 -0.01 -0.12 -0.04 1.22 0.91 1dioB1 VAL 77 H -0.47 0.07 0.18 -0.55 8.24 7.47 1dioB1 VAL 77 HA -0.46 0.13 0.86 -0.75 4.13 3.91 1dioB1 VAL 77 HB -0.14 -0.07 -0.28 -0.04 2.12 1.60 1dioB1 VAL 77 HG13 -0.16 -0.01 -0.29 -0.04 0.97 0.47 1dioB1 VAL 77 HG23 -0.11 0.02 -0.06 -0.04 0.95 0.76 1dioB1 ASN 78 H -0.06 0.47 0.10 -0.55 8.53 8.49 1dioB1 ASN 78 HA 0.13 0.38 0.65 -0.75 4.76 5.16 1dioB1 ASN 78 HB2 0.13 0.20 -0.14 -0.04 2.88 3.03 1dioB1 ASN 78 HB3 0.15 0.05 -0.03 -0.04 2.79 2.92 1dioB1 ASN 78 HD21 0.11 0.09 -0.01 -0.04 7.03 7.18 1dioB1 ASN 78 HD22 0.21 0.06 -0.01 -0.04 7.74 7.97 1dioB1 ILE 79 H 0.04 0.52 0.24 -0.55 8.25 8.49 1dioB1 ILE 79 HA 0.03 0.10 0.22 -0.75 4.18 3.77 1dioB1 ILE 79 HB 0.03 -0.03 0.16 -0.04 1.89 2.00 1dioB1 ILE 79 HG12 0.03 0.05 0.10 -0.04 1.49 1.62 1dioB1 ILE 79 HG13 0.07 -0.00 0.01 -0.04 1.21 1.25 1dioB1 ILE 79 HG23 -0.13 0.01 -0.11 -0.04 0.93 0.66 1dioB1 ILE 79 HD13 0.05 -0.01 -0.00 -0.04 0.88 0.87 1dioB1 VAL 80 H -0.04 0.02 -0.30 -0.55 8.24 7.37 1dioB1 VAL 80 HA -0.00 0.30 0.84 -0.75 4.13 4.52 1dioB1 VAL 80 HB -0.02 0.02 0.23 -0.04 2.12 2.31 1dioB1 VAL 80 HG13 -0.22 0.00 -0.03 -0.04 0.97 0.68 1dioB1 VAL 80 HG23 -0.05 -0.01 0.02 -0.04 0.95 0.87 1dioB1 GLY 81 H -0.02 0.52 -0.25 -0.55 8.43 8.14 1dioB1 GLY 81 HA2 -0.05 0.03 0.19 -0.51 4.01 3.67 1dioB1 GLY 81 HA3 -0.02 0.12 0.31 -0.51 4.01 3.91 1dioB1 ILE 82 H -0.01 0.01 -0.37 -0.55 8.25 7.34 1dioB1 ILE 82 HA -0.03 0.20 0.77 -0.75 4.18 4.37 1dioB1 ILE 82 HB 0.05 -0.07 0.03 -0.04 1.89 1.86 1dioB1 ILE 82 HG12 0.01 0.09 -0.06 -0.04 1.49 1.49 1dioB1 ILE 82 HG13 0.03 -0.06 -0.06 -0.04 1.21 1.08 1dioB1 ILE 82 HG23 0.01 0.02 -0.08 -0.04 0.93 0.85 1dioB1 ILE 82 HD13 0.07 0.02 0.01 -0.04 0.88 0.94 1dioB1 PRO 83 HA -0.21 0.17 0.50 -0.51 4.44 4.38 1dioB1 PRO 83 HB2 -0.15 -0.14 0.06 -0.04 2.28 2.00 1dioB1 PRO 83 HB3 -0.14 0.12 0.12 -0.04 2.02 2.09 1dioB1 PRO 83 HG2 -0.08 -0.07 0.13 -0.04 2.03 1.97 1dioB1 PRO 83 HG3 -0.08 0.12 0.12 -0.04 2.03 2.15 1dioB1 PRO 83 HD2 -0.05 0.01 0.26 -0.04 3.68 3.87 1dioB1 PRO 83 HD3 -0.06 0.45 0.36 -0.04 3.65 4.36 1dioB1 HIS 84 H -0.41 1.02 0.46 -0.55 8.41 8.94 1dioB1 HIS 84 HA -0.16 0.04 0.39 -0.75 4.63 4.14 1dioB1 HIS 84 HB2 -0.27 0.06 0.14 -0.04 3.26 3.15 1dioB1 HIS 84 HB3 -0.86 -0.01 -0.04 -0.04 3.20 2.25 1dioB1 HIS 84 HD2 -0.20 -0.02 -0.18 -0.04 6.97 6.53 1dioB1 HIS 84 HE1 -0.21 -0.06 -0.39 -0.04 7.75 7.05 1dioB1 LYS 85 H -0.23 0.21 -0.07 -0.55 8.42 7.78 1dioB1 LYS 85 HA -0.33 0.06 0.33 -0.75 4.32 3.63 1dioB1 LYS 85 HB2 -0.38 -0.01 0.08 -0.04 1.87 1.53 1dioB1 LYS 85 HB3 -0.31 0.02 -0.10 -0.04 1.79 1.36 1dioB1 LYS 85 HG2 -2.49 -0.02 0.04 -0.04 1.46 -1.05 1dioB1 LYS 85 HG3 -0.98 0.07 0.05 -0.04 1.46 0.56 1dioB1 LYS 85 HD2 -0.31 -0.09 -0.02 -0.04 1.69 1.24 1dioB1 LYS 85 HD3 -0.45 0.09 -0.01 -0.04 1.68 1.28 1dioB1 LYS 85 HE2 -0.31 0.06 0.01 -0.04 2.99 2.72 1dioB1 LYS 85 HE3 -0.25 -0.04 0.01 -0.04 2.99 2.67 1dioB1 SER 86 H -0.10 0.28 -0.32 -0.55 8.46 7.77 1dioB1 SER 86 HA -0.05 0.06 0.39 -0.75 4.49 4.13 1dioB1 SER 86 HB2 -0.04 -0.03 0.01 -0.04 3.95 3.86 1dioB1 SER 86 HB3 -0.06 0.02 0.05 -0.04 3.93 3.90 1dioB1 ILE 87 H -0.05 0.45 -0.16 -0.55 8.25 7.94 1dioB1 ILE 87 HA -0.28 0.00 0.48 -0.75 4.18 3.63 1dioB1 ILE 87 HB 0.00 0.18 0.11 -0.04 1.89 2.14 1dioB1 ILE 87 HG12 -0.66 -0.06 -0.09 -0.04 1.49 0.65 1dioB1 ILE 87 HG13 -0.13 0.08 -0.15 -0.04 1.21 0.98 1dioB1 ILE 87 HG23 -0.71 -0.01 -0.21 -0.04 0.93 -0.04 1dioB1 ILE 87 HD13 -0.01 -0.02 -0.14 -0.04 0.88 0.67 1dioB1 LEU 88 H 0.09 0.51 -0.20 -0.55 8.37 8.23 1dioB1 LEU 88 HA 0.02 0.03 0.25 -0.75 4.35 3.89 1dioB1 LEU 88 HB2 0.33 0.07 0.01 -0.04 1.64 2.01 1dioB1 LEU 88 HB3 0.22 0.05 0.05 -0.04 1.64 1.91 1dioB1 LEU 88 HG 0.06 -0.03 -0.06 -0.04 1.64 1.58 1dioB1 LEU 88 HD13 -0.11 -0.00 -0.10 -0.04 0.93 0.68 1dioB1 LEU 88 HD23 0.17 0.01 -0.11 -0.04 0.89 0.91 1dioB1 ARG 89 H 0.03 0.55 -0.04 -0.55 8.46 8.45 1dioB1 ARG 89 HA 0.03 -0.00 0.36 -0.75 4.34 3.97 1dioB1 ARG 89 HB2 0.00 -0.01 0.12 -0.04 1.90 1.97 1dioB1 ARG 89 HB3 -0.01 0.03 0.20 -0.04 1.80 1.97 1dioB1 ARG 89 HG2 0.00 -0.03 -0.05 -0.04 1.67 1.55 1dioB1 ARG 89 HG3 -0.01 -0.03 0.01 -0.04 1.67 1.60 1dioB1 ARG 89 HD2 -0.01 0.07 -0.12 -0.04 3.22 3.13 1dioB1 ARG 89 HD3 -0.01 -0.01 -0.09 -0.04 3.22 3.08 1dioB1 GLU 90 H -0.01 0.53 -0.26 -0.55 8.60 8.31 1dioB1 GLU 90 HA 0.01 0.03 0.41 -0.75 4.29 3.99 1dioB1 GLU 90 HB2 0.04 0.05 0.07 -0.04 2.09 2.20 1dioB1 GLU 90 HB3 0.04 -0.06 0.05 -0.04 1.99 1.98 1dioB1 GLU 90 HG2 0.00 0.23 0.13 -0.04 2.34 2.66 1dioB1 GLU 90 HG3 0.03 -0.12 0.05 -0.04 2.34 2.26 1dioB1 VAL 91 H -0.00 0.58 -0.19 -0.55 8.24 8.08 1dioB1 VAL 91 HA 0.04 0.06 0.45 -0.75 4.13 3.93 1dioB1 VAL 91 HB -0.01 0.04 0.09 -0.04 2.12 2.21 1dioB1 VAL 91 HG13 0.02 -0.02 -0.19 -0.04 0.97 0.74 1dioB1 VAL 91 HG23 0.06 0.03 -0.05 -0.04 0.95 0.96 1dioB1 ILE 92 H 0.01 0.72 -0.02 -0.55 8.25 8.41 1dioB1 ILE 92 HA 0.01 -0.00 0.44 -0.75 4.18 3.87 1dioB1 ILE 92 HB 0.02 0.14 0.14 -0.04 1.89 2.16 1dioB1 ILE 92 HG12 0.01 -0.03 0.00 -0.04 1.49 1.43 1dioB1 ILE 92 HG13 0.01 -0.03 0.02 -0.04 1.21 1.17 1dioB1 ILE 92 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.81 1dioB1 ILE 92 HD13 0.03 -0.01 -0.11 -0.04 0.88 0.75 1dioB1 ALA 93 H 0.01 0.53 -0.13 -0.55 8.40 8.27 1dioB1 ALA 93 HA 0.01 -0.03 0.26 -0.75 4.34 3.83 1dioB1 ALA 93 HB3 0.01 0.03 0.11 -0.04 1.41 1.51 1dioB1 GLY 94 H 0.01 0.46 -0.30 -0.55 8.43 8.06 1dioB1 GLY 94 HA2 0.01 -0.01 0.30 -0.51 4.01 3.80 1dioB1 GLY 94 HA3 0.01 0.11 0.34 -0.51 4.01 3.97 1dioB1 ILE 95 H 0.01 0.46 -0.30 -0.55 8.25 7.88 1dioB1 ILE 95 HA 0.01 0.11 0.41 -0.75 4.18 3.96 1dioB1 ILE 95 HB 0.01 0.02 0.10 -0.04 1.89 1.98 1dioB1 ILE 95 HG12 0.03 0.05 -0.02 -0.04 1.49 1.50 1dioB1 ILE 95 HG13 0.02 0.18 0.04 -0.04 1.21 1.40 1dioB1 ILE 95 HG23 0.01 0.03 -0.38 -0.04 0.93 0.54 1dioB1 ILE 95 HD13 0.01 -0.04 -0.13 -0.04 0.88 0.68 1dioB1 GLU 96 H 0.01 0.53 0.06 -0.55 8.60 8.65 1dioB1 GLU 96 HA 0.01 0.20 0.43 -0.75 4.29 4.17 1dioB1 GLU 96 HB2 0.01 0.19 0.03 -0.04 2.09 2.28 1dioB1 GLU 96 HB3 0.01 0.06 0.05 -0.04 1.99 2.06 1dioB1 GLU 96 HG2 0.01 -0.06 -0.04 -0.04 2.34 2.21 1dioB1 GLU 96 HG3 0.01 -0.00 0.02 -0.04 2.34 2.32 1dioB1 GLU 97 H 0.00 0.52 -0.32 -0.55 8.60 8.26 1dioB1 GLU 97 HA 0.00 -0.02 0.37 -0.75 4.29 3.88 1dioB1 GLU 97 HB2 0.00 0.15 0.03 -0.04 2.09 2.23 1dioB1 GLU 97 HB3 -0.00 -0.07 -0.03 -0.04 1.99 1.85 1dioB1 GLU 97 HG2 0.00 -0.08 0.02 -0.04 2.34 2.24 1dioB1 GLU 97 HG3 0.00 0.37 0.03 -0.04 2.34 2.70 1dioB1 GLU 98 H 0.00 0.60 -0.36 -0.55 8.60 8.29 1dioB1 GLU 98 HA -0.01 0.12 0.82 -0.75 4.29 4.48 1dioB1 GLU 98 HB2 -0.01 0.08 0.12 -0.04 2.09 2.25 1dioB1 GLU 98 HB3 -0.00 -0.03 0.06 -0.04 1.99 1.97 1dioB1 GLU 98 HG2 -0.02 -0.05 0.01 -0.04 2.34 2.24 1dioB1 GLU 98 HG3 -0.01 0.00 0.11 -0.04 2.34 2.40 1dioB1 GLY 99 H 0.00 0.40 -0.35 -0.55 8.43 7.94 1dioB1 GLY 99 HA2 0.00 0.01 0.25 -0.51 4.01 3.77 1dioB1 GLY 99 HA3 0.00 0.03 0.34 -0.51 4.01 3.88 1dioB1 ILE 100 H 0.01 0.23 -0.21 -0.55 8.25 7.72 1dioB1 ILE 100 HA 0.01 0.17 0.68 -0.75 4.18 4.28 1dioB1 ILE 100 HB 0.01 -0.02 -0.13 -0.04 1.89 1.70 1dioB1 ILE 100 HG12 0.01 0.09 -0.31 -0.04 1.49 1.23 1dioB1 ILE 100 HG13 0.01 0.03 -0.10 -0.04 1.21 1.11 1dioB1 ILE 100 HG23 0.02 0.01 -0.36 -0.04 0.93 0.56 1dioB1 ILE 100 HD13 0.01 0.02 -0.21 -0.04 0.88 0.66 1dioB1 LYS 101 H 0.01 0.96 0.39 -0.55 8.42 9.23 1dioB1 LYS 101 HA 0.01 0.06 0.78 -0.75 4.32 4.42 1dioB1 LYS 101 HB2 0.01 0.31 0.16 -0.04 1.87 2.31 1dioB1 LYS 101 HB3 0.01 -0.11 -0.12 -0.04 1.79 1.53 1dioB1 LYS 101 HG2 0.00 -0.05 -0.03 -0.04 1.46 1.34 1dioB1 LYS 101 HG3 0.01 -0.02 0.06 -0.04 1.46 1.46 1dioB1 LYS 101 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.61 1dioB1 LYS 101 HD3 0.01 0.09 -0.06 -0.04 1.68 1.67 1dioB1 LYS 101 HE2 0.00 -0.04 -0.05 -0.04 2.99 2.87 1dioB1 LYS 101 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.89 1dioB1 ALA 102 H 0.01 0.18 0.18 -0.55 8.40 8.22 1dioB1 ALA 102 HA 0.00 0.28 0.94 -0.75 4.34 4.81 1dioB1 ALA 102 HB3 0.01 -0.01 0.05 -0.04 1.41 1.41 1dioB1 ARG 103 H -0.00 0.85 0.43 -0.55 8.46 9.19 1dioB1 ARG 103 HA -0.01 0.17 1.04 -0.75 4.34 4.79 1dioB1 ARG 103 HB2 -0.00 -0.02 -0.15 -0.04 1.90 1.69 1dioB1 ARG 103 HB3 -0.01 -0.03 0.07 -0.04 1.80 1.80 1dioB1 ARG 103 HG2 -0.01 0.01 -0.14 -0.04 1.67 1.49 1dioB1 ARG 103 HG3 -0.00 0.03 0.09 -0.04 1.67 1.75 1dioB1 ARG 103 HD2 -0.00 0.02 -0.02 -0.04 3.22 3.17 1dioB1 ARG 103 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 1dioB1 VAL 104 H -0.02 0.25 0.21 -0.55 8.24 8.13 1dioB1 VAL 104 HA -0.05 0.30 1.09 -0.75 4.13 4.71 1dioB1 VAL 104 HB -0.04 0.05 0.15 -0.04 2.12 2.25 1dioB1 VAL 104 HG13 -0.10 0.00 -0.12 -0.04 0.97 0.71 1dioB1 VAL 104 HG23 -0.03 -0.02 -0.10 -0.04 0.95 0.76 1dioB1 ILE 105 H -0.07 0.46 0.32 -0.55 8.25 8.41 1dioB1 ILE 105 HA -0.03 0.18 1.05 -0.75 4.18 4.62 1dioB1 ILE 105 HB -0.01 0.07 -0.08 -0.04 1.89 1.82 1dioB1 ILE 105 HG12 -0.04 0.01 -0.11 -0.04 1.49 1.31 1dioB1 ILE 105 HG13 -0.07 -0.10 -0.31 -0.04 1.21 0.70 1dioB1 ILE 105 HG23 -0.01 -0.01 -0.26 -0.04 0.93 0.60 1dioB1 ILE 105 HD13 -0.02 -0.01 -0.26 -0.04 0.88 0.55 1dioB1 ARG 106 H -0.03 0.57 0.27 -0.55 8.46 8.72 1dioB1 ARG 106 HA -0.20 0.21 0.86 -0.75 4.34 4.45 1dioB1 ARG 106 HB2 -0.11 -0.02 -0.12 -0.04 1.90 1.61 1dioB1 ARG 106 HB3 -0.10 -0.08 0.05 -0.04 1.80 1.62 1dioB1 ARG 106 HG2 -0.77 0.07 -0.32 -0.04 1.67 0.60 1dioB1 ARG 106 HG3 -0.26 0.10 -0.16 -0.04 1.67 1.31 1dioB1 ARG 106 HD2 -0.15 -0.06 -0.12 -0.04 3.22 2.85 1dioB1 ARG 106 HD3 -0.22 0.06 -0.08 -0.04 3.22 2.94 1dioB1 CYS 107 H -0.25 0.60 0.26 -0.55 8.50 8.57 1dioB1 CYS 107 HA -0.13 0.14 0.92 -0.75 4.58 4.76 1dioB1 CYS 107 HB2 -0.09 0.01 0.05 -0.04 2.97 2.90 1dioB1 CYS 107 HB3 -0.02 -0.10 0.05 -0.04 2.97 2.86 1dioB1 PHE 108 H 0.13 0.06 0.17 -0.55 8.34 8.14 1dioB1 PHE 108 HA 0.04 0.28 0.95 -0.75 4.62 5.13 1dioB1 PHE 108 HB2 0.02 0.15 -0.01 -0.04 3.15 3.26 1dioB1 PHE 108 HB3 0.03 -0.07 0.15 -0.04 3.06 3.12 1dioB1 PHE 108 HD2 0.03 0.09 -0.15 -0.04 7.28 7.21 1dioB1 PHE 108 HE2 0.01 -0.01 -0.04 -0.04 7.38 7.30 1dioB1 PHE 108 HZ -0.00 -0.05 -0.08 -0.04 7.32 7.15 1dioB1 LYS 109 H 0.12 -0.05 0.14 -0.55 8.42 8.08 1dioB1 LYS 109 HA 0.08 0.16 0.12 -0.75 4.32 3.93 1dioB1 LYS 109 HB2 0.10 0.19 0.15 -0.04 1.87 2.27 1dioB1 LYS 109 HB3 0.07 -0.04 0.06 -0.04 1.79 1.84 1dioB1 LYS 109 HG2 0.03 -0.03 -0.03 -0.04 1.46 1.40 1dioB1 LYS 109 HG3 0.04 -0.14 0.11 -0.04 1.46 1.43 1dioB1 LYS 109 HD2 0.05 0.01 -0.02 -0.04 1.69 1.69 1dioB1 LYS 109 HD3 0.03 -0.03 -0.00 -0.04 1.68 1.64 1dioB1 LYS 109 HE2 0.05 -0.09 -0.20 -0.04 2.99 2.72 1dioB1 LYS 109 HE3 0.08 0.09 -0.02 -0.04 2.99 3.09 1dioB1 SER 110 H 0.06 0.23 -0.29 -0.55 8.46 7.92 1dioB1 SER 110 HA 0.02 0.13 0.51 -0.75 4.49 4.40 1dioB1 SER 110 HB2 -0.06 0.20 -0.17 -0.04 3.95 3.87 1dioB1 SER 110 HB3 0.10 -0.03 -0.19 -0.04 3.93 3.77 1dioB1 SER 111 H 0.07 0.16 0.08 -0.55 8.46 8.23 1dioB1 SER 111 HA 0.07 0.23 0.77 -0.75 4.49 4.81 1dioB1 SER 111 HB2 0.03 -0.08 0.02 -0.04 3.95 3.88 1dioB1 SER 111 HB3 0.01 0.14 -0.12 -0.04 3.93 3.91 1dioB1 ASP 112 H 0.15 0.01 -0.05 -0.55 8.40 7.97 1dioB1 ASP 112 HA 0.15 0.11 0.55 -0.75 4.63 4.69 1dioB1 ASP 112 HB2 0.16 0.11 0.09 -0.04 2.71 3.03 1dioB1 ASP 112 HB3 0.35 -0.07 0.04 -0.04 2.70 2.98 1dioB1 VAL 113 H 0.07 0.18 0.10 -0.55 8.24 8.04 1dioB1 VAL 113 HA 0.07 0.11 0.09 -0.75 4.13 3.65 1dioB1 VAL 113 HB 0.06 -0.02 -0.00 -0.04 2.12 2.11 1dioB1 VAL 113 HG13 0.02 0.02 -0.22 -0.04 0.97 0.75 1dioB1 VAL 113 HG23 0.05 0.02 -0.33 -0.04 0.95 0.64 1dioB1 ALA 114 H 0.05 0.06 -0.22 -0.55 8.40 7.75 1dioB1 ALA 114 HA 0.00 0.15 0.43 -0.75 4.34 4.17 1dioB1 ALA 114 HB3 -0.11 0.12 -0.02 -0.04 1.41 1.36 1dioB1 PHE 115 H 0.24 0.05 -0.37 -0.55 8.34 7.71 1dioB1 PHE 115 HA 0.02 0.14 0.38 -0.75 4.62 4.40 1dioB1 PHE 115 HB2 0.03 -0.05 -0.05 -0.04 3.15 3.04 1dioB1 PHE 115 HB3 0.02 0.04 -0.10 -0.04 3.06 2.98 1dioB1 PHE 115 HD2 0.02 -0.04 -0.06 -0.04 7.28 7.16 1dioB1 PHE 115 HE2 0.02 0.03 -0.06 -0.04 7.38 7.32 1dioB1 PHE 115 HZ 0.02 0.03 -0.05 -0.04 7.32 7.27 1dioB1 VAL 116 H 0.13 0.47 -0.27 -0.55 8.24 8.02 1dioB1 VAL 116 HA 0.04 0.03 0.40 -0.75 4.13 3.84 1dioB1 VAL 116 HB 0.04 0.04 -0.04 -0.04 2.12 2.12 1dioB1 VAL 116 HG13 -0.04 -0.00 -0.38 -0.04 0.97 0.50 1dioB1 VAL 116 HG23 0.04 0.01 -0.24 -0.04 0.95 0.71 1dioB1 ALA 117 H 0.03 0.53 -0.21 -0.55 8.40 8.20 1dioB1 ALA 117 HA 0.00 0.02 0.25 -0.75 4.34 3.86 1dioB1 ALA 117 HB3 0.10 0.03 -0.03 -0.04 1.41 1.47 1dioB1 VAL 118 H -0.05 0.29 -0.42 -0.55 8.24 7.51 1dioB1 VAL 118 HA -0.31 0.05 0.31 -0.75 4.13 3.42 1dioB1 VAL 118 HB -0.15 0.01 0.15 -0.04 2.12 2.08 1dioB1 VAL 118 HG13 -0.09 -0.01 -0.15 -0.04 0.97 0.68 1dioB1 VAL 118 HG23 -0.41 0.03 -0.02 -0.04 0.95 0.51 1dioB1 GLU 119 H -0.00 0.45 -0.22 -0.55 8.60 8.29 1dioB1 GLU 119 HA -0.00 0.03 0.38 -0.75 4.29 3.95 1dioB1 GLU 119 HB2 0.02 0.17 0.13 -0.04 2.09 2.37 1dioB1 GLU 119 HB3 0.01 -0.02 -0.06 -0.04 1.99 1.87 1dioB1 GLU 119 HG2 0.04 0.01 0.04 -0.04 2.34 2.39 1dioB1 GLU 119 HG3 0.07 0.03 0.03 -0.04 2.34 2.43 1dioB1 GLY 120 H -0.03 0.29 -0.49 -0.55 8.43 7.66 1dioB1 GLY 120 HA2 -0.02 0.04 0.41 -0.51 4.01 3.93 1dioB1 GLY 120 HA3 -0.02 0.03 0.17 -0.51 4.01 3.67 1dioB1 ASN 121 H -0.07 0.53 -0.15 -0.55 8.53 8.29 1dioB1 ASN 121 HA -0.03 0.01 -0.25 -0.75 4.76 3.73 1dioB1 ASN 121 HB2 -0.06 0.02 -0.16 -0.04 2.88 2.63 1dioB1 ASN 121 HB3 -0.08 -0.01 -0.18 -0.04 2.79 2.47 1dioB1 ASN 121 HD21 -0.68 0.08 -0.22 -0.04 7.03 6.16 1dioB1 ASN 121 HD22 -0.56 -0.12 -0.25 -0.04 7.74 6.77 1dioB1 ARG 122 H -0.05 0.24 -0.78 -0.55 8.46 7.31 1dioB1 ARG 122 HA -0.03 0.06 0.60 -0.75 4.34 4.22 1dioB1 ARG 122 HB2 -0.03 0.17 0.05 -0.04 1.90 2.04 1dioB1 ARG 122 HB3 -0.01 0.04 -0.10 -0.04 1.80 1.68 1dioB1 ARG 122 HG2 -0.01 -0.02 -0.02 -0.04 1.67 1.57 1dioB1 ARG 122 HG3 -0.03 -0.03 -0.00 -0.04 1.67 1.57 1dioB1 ARG 122 HD2 -0.00 0.01 -0.06 -0.04 3.22 3.12 1dioB1 ARG 122 HD3 -0.00 -0.04 -0.04 -0.04 3.22 3.09 1dioB1 LEU 123 H -0.02 0.31 -0.11 -0.55 8.37 8.01 1dioB1 LEU 123 HA -0.01 0.09 0.69 -0.75 4.35 4.37 1dioB1 LEU 123 HB2 -0.01 0.01 -0.06 -0.04 1.64 1.54 1dioB1 LEU 123 HB3 -0.00 0.06 -0.17 -0.04 1.64 1.49 1dioB1 LEU 123 HG -0.00 0.11 -0.06 -0.04 1.64 1.66 1dioB1 LEU 123 HD13 0.01 -0.04 -0.18 -0.04 0.93 0.68 1dioB1 LEU 123 HD23 0.00 -0.02 -0.26 -0.04 0.89 0.58 1dioB1 SER 124 H -0.01 0.28 -0.53 -0.55 8.46 7.66 1dioB1 SER 124 HA -0.00 0.07 0.41 -0.75 4.49 4.21 1dioB1 SER 124 HB2 -0.01 0.04 -0.03 -0.04 3.95 3.91 1dioB1 SER 124 HB3 -0.01 0.10 -0.01 -0.04 3.93 3.96 1dioB1 GLY 125 H 0.00 0.11 0.20 -0.55 8.43 8.20 1dioB1 GLY 125 HA2 0.00 0.27 0.15 -0.51 4.01 3.91 1dioB1 GLY 125 HA3 0.00 0.19 0.19 -0.51 4.01 3.89 1dioB1 SER 126 H 0.01 0.10 -0.09 -0.55 8.46 7.93 1dioB1 SER 126 HA 0.01 0.18 0.89 -0.75 4.49 4.82 1dioB1 SER 126 HB2 0.03 0.12 0.23 -0.04 3.95 4.28 1dioB1 SER 126 HB3 0.02 0.03 0.14 -0.04 3.93 4.08 1dioB1 GLY 127 H 0.00 0.23 -0.38 -0.55 8.43 7.73 1dioB1 GLY 127 HA2 -0.01 0.20 0.39 -0.51 4.01 4.08 1dioB1 GLY 127 HA3 -0.01 0.07 0.53 -0.51 4.01 4.10 1dioB1 ILE 128 H 0.01 0.03 -0.17 -0.55 8.25 7.57 1dioB1 ILE 128 HA 0.01 0.31 1.07 -0.75 4.18 4.82 1dioB1 ILE 128 HB 0.04 -0.04 0.08 -0.04 1.89 1.93 1dioB1 ILE 128 HG12 0.08 -0.06 -0.11 -0.04 1.49 1.37 1dioB1 ILE 128 HG13 0.01 0.08 -0.02 -0.04 1.21 1.24 1dioB1 ILE 128 HG23 0.07 0.01 -0.09 -0.04 0.93 0.88 1dioB1 ILE 128 HD13 0.05 0.03 -0.24 -0.04 0.88 0.68 1dioB1 SER 129 H 0.03 0.59 0.20 -0.55 8.46 8.73 1dioB1 SER 129 HA 0.01 0.22 0.58 -0.75 4.49 4.55 1dioB1 SER 129 HB2 -0.00 0.01 -0.01 -0.04 3.95 3.91 1dioB1 SER 129 HB3 -0.01 -0.03 -0.27 -0.04 3.93 3.58 1dioB1 ILE 130 H 0.01 0.68 0.37 -0.55 8.25 8.76 1dioB1 ILE 130 HA 0.05 0.38 1.10 -0.75 4.18 4.96 1dioB1 ILE 130 HB 0.01 -0.09 0.13 -0.04 1.89 1.90 1dioB1 ILE 130 HG12 0.08 0.04 -0.06 -0.04 1.49 1.51 1dioB1 ILE 130 HG13 0.05 -0.05 -0.29 -0.04 1.21 0.89 1dioB1 ILE 130 HG23 0.07 -0.00 -0.16 -0.04 0.93 0.79 1dioB1 ILE 130 HD13 0.04 -0.00 -0.16 -0.04 0.88 0.72 1dioB1 GLY 131 H 0.04 0.59 0.30 -0.55 8.43 8.82 1dioB1 GLY 131 HA2 -0.03 0.26 0.97 -0.51 4.01 4.71 1dioB1 GLY 131 HA3 0.02 -0.02 0.35 -0.51 4.01 3.84 1dioB1 ILE 132 H -0.08 0.74 0.34 -0.55 8.25 8.70 1dioB1 ILE 132 HA 0.04 0.33 1.15 -0.75 4.18 4.95 1dioB1 ILE 132 HB -0.30 -0.05 -0.00 -0.04 1.89 1.49 1dioB1 ILE 132 HG12 0.07 0.05 -0.19 -0.04 1.49 1.38 1dioB1 ILE 132 HG13 -0.04 -0.05 -0.64 -0.04 1.21 0.43 1dioB1 ILE 132 HG23 0.09 0.04 -0.24 -0.04 0.93 0.78 1dioB1 ILE 132 HD13 -0.11 -0.01 -0.20 -0.04 0.88 0.52 1dioB1 GLN 133 H 0.08 0.48 0.15 -0.55 8.47 8.63 1dioB1 GLN 133 HA 0.08 0.10 0.80 -0.75 4.36 4.59 1dioB1 GLN 133 HB2 0.11 -0.11 0.16 -0.04 2.15 2.27 1dioB1 GLN 133 HB3 0.15 -0.09 0.11 -0.04 2.02 2.15 1dioB1 GLN 133 HG2 0.14 0.16 0.06 -0.04 2.40 2.72 1dioB1 GLN 133 HG3 0.08 -0.00 -0.02 -0.04 2.39 2.41 1dioB1 GLN 133 HE21 -0.10 -0.05 0.08 -0.04 6.97 6.85 1dioB1 GLN 133 HE22 0.23 0.70 0.22 -0.04 7.69 8.80 1dioB1 SER 134 H 0.13 0.13 0.14 -0.55 8.46 8.32 1dioB1 SER 134 HA 0.01 0.09 0.38 -0.75 4.49 4.21 1dioB1 SER 134 HB2 0.12 -0.03 0.08 -0.04 3.95 4.08 1dioB1 SER 134 HB3 0.18 0.11 -0.12 -0.04 3.93 4.05 1dioB1 LYS 135 H 0.15 -0.00 -0.27 -0.55 8.42 7.75 1dioB1 LYS 135 HA 0.13 0.13 0.46 -0.75 4.32 4.28 1dioB1 LYS 135 HB2 0.09 0.01 0.09 -0.04 1.87 2.02 1dioB1 LYS 135 HB3 0.12 0.06 0.01 -0.04 1.79 1.94 1dioB1 LYS 135 HG2 0.13 -0.09 -0.00 -0.04 1.46 1.45 1dioB1 LYS 135 HG3 0.09 -0.06 -0.15 -0.04 1.46 1.30 1dioB1 LYS 135 HD2 0.09 -0.01 0.05 -0.04 1.69 1.78 1dioB1 LYS 135 HD3 0.14 0.06 -0.00 -0.04 1.68 1.84 1dioB1 LYS 135 HE2 0.07 0.07 -0.02 -0.04 2.99 3.07 1dioB1 LYS 135 HE3 0.13 -0.03 0.01 -0.04 2.99 3.06 1dioB1 GLY 136 H 0.15 0.04 -0.17 -0.55 8.43 7.90 1dioB1 GLY 136 HA2 0.23 0.16 0.03 -0.51 4.01 3.92 1dioB1 GLY 136 HA3 0.20 0.10 0.33 -0.51 4.01 4.13 1dioB1 THR 137 H 0.11 -0.14 -0.03 -0.55 8.28 7.68 1dioB1 THR 137 HA 0.10 0.20 0.54 -0.75 4.39 4.48 1dioB1 THR 137 HB 0.07 -0.13 0.10 -0.04 4.32 4.32 1dioB1 THR 137 HG23 0.04 0.06 -0.01 -0.04 1.22 1.27 1dioB1 THR 138 H 0.15 0.34 0.29 -0.55 8.28 8.52 1dioB1 THR 138 HA 0.13 0.38 1.08 -0.75 4.39 5.23 1dioB1 THR 138 HB 0.23 -0.09 0.10 -0.04 4.32 4.52 1dioB1 THR 138 HG23 0.17 0.00 -0.14 -0.04 1.22 1.21 1dioB1 VAL 139 H 0.09 0.62 0.37 -0.55 8.24 8.77 1dioB1 VAL 139 HA 0.04 0.22 0.72 -0.75 4.13 4.35 1dioB1 VAL 139 HB -0.03 -0.07 -0.11 -0.04 2.12 1.87 1dioB1 VAL 139 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.79 1dioB1 VAL 139 HG23 -0.17 0.04 -0.11 -0.04 0.95 0.67 1dioB1 ILE 140 H -0.02 0.69 0.31 -0.55 8.25 8.69 1dioB1 ILE 140 HA 0.06 0.30 1.18 -0.75 4.18 4.96 1dioB1 ILE 140 HB 0.01 -0.18 0.29 -0.04 1.89 1.97 1dioB1 ILE 140 HG12 0.15 0.07 -0.01 -0.04 1.49 1.66 1dioB1 ILE 140 HG13 0.27 -0.11 -0.16 -0.04 1.21 1.17 1dioB1 ILE 140 HG23 0.00 0.03 -0.05 -0.04 0.93 0.87 1dioB1 ILE 140 HD13 0.28 0.02 -0.06 -0.04 0.88 1.08 1dioB1 HIS 141 H 0.07 0.76 0.31 -0.55 8.41 9.00 1dioB1 HIS 141 HA -0.09 0.10 1.02 -0.75 4.63 4.91 1dioB1 HIS 141 HB2 -0.06 -0.10 -0.12 -0.04 3.26 2.94 1dioB1 HIS 141 HB3 -0.06 0.02 -0.20 -0.04 3.20 2.92 1dioB1 HIS 141 HD2 -0.12 -0.06 0.00 -0.04 6.97 6.75 1dioB1 HIS 141 HE1 -0.09 0.01 -0.28 -0.04 7.75 7.35 1dioB1 GLN 142 H 0.62 0.21 0.13 -0.55 8.47 8.89 1dioB1 GLN 142 HA -0.00 0.23 0.83 -0.75 4.36 4.66 1dioB1 GLN 142 HB2 -0.02 0.13 0.04 -0.04 2.15 2.25 1dioB1 GLN 142 HB3 -0.01 -0.19 -0.26 -0.04 2.02 1.52 1dioB1 GLN 142 HG2 -0.01 -0.15 -0.25 -0.04 2.40 1.95 1dioB1 GLN 142 HG3 -0.01 0.20 -0.18 -0.04 2.39 2.35 1dioB1 GLN 142 HE21 -0.03 0.01 -0.04 -0.04 6.97 6.86 1dioB1 GLN 142 HE22 -0.04 -0.09 -0.08 -0.04 7.69 7.44 1dioB1 GLN 143 H -0.04 0.58 0.30 -0.55 8.47 8.76 1dioB1 GLN 143 HA -0.10 -0.07 0.22 -0.75 4.36 3.66 1dioB1 GLN 143 HB2 -0.03 0.11 0.28 -0.04 2.15 2.46 1dioB1 GLN 143 HB3 -0.03 -0.03 -0.05 -0.04 2.02 1.88 1dioB1 GLN 143 HG2 -0.05 -0.14 -0.01 -0.04 2.40 2.16 1dioB1 GLN 143 HG3 -0.05 0.37 -0.06 -0.04 2.39 2.61 1dioB1 GLN 143 HE21 -0.01 -0.03 0.02 -0.04 6.97 6.91 1dioB1 GLN 143 HE22 -0.02 0.11 0.18 -0.04 7.69 7.92 1dioB1 GLY 144 H -0.06 0.12 0.10 -0.55 8.43 8.04 1dioB1 GLY 144 HA2 -0.03 -0.04 0.34 -0.51 4.01 3.77 1dioB1 GLY 144 HA3 -0.02 0.18 0.69 -0.51 4.01 4.36 1dioB1 LEU 145 H -0.01 0.46 -0.32 -0.55 8.37 7.96 1dioB1 LEU 145 HA 0.02 0.04 0.59 -0.75 4.35 4.24 1dioB1 LEU 145 HB2 0.09 0.51 0.15 -0.04 1.64 2.34 1dioB1 LEU 145 HB3 0.36 0.01 -0.13 -0.04 1.64 1.84 1dioB1 LEU 145 HG 0.01 -0.07 -0.10 -0.04 1.64 1.44 1dioB1 LEU 145 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.84 1dioB1 LEU 145 HD23 -0.03 -0.01 -0.15 -0.04 0.89 0.66 1dioB1 PRO 146 HA -0.01 0.10 0.50 -0.51 4.44 4.52 1dioB1 PRO 146 HB2 -0.01 -0.16 -0.10 -0.04 2.28 1.97 1dioB1 PRO 146 HB3 -0.00 0.04 0.09 -0.04 2.02 2.11 1dioB1 PRO 146 HG2 -0.01 0.01 0.04 -0.04 2.03 2.03 1dioB1 PRO 146 HG3 -0.00 0.07 0.09 -0.04 2.03 2.15 1dioB1 PRO 146 HD2 0.01 0.05 0.15 -0.04 3.68 3.85 1dioB1 PRO 146 HD3 -0.00 0.24 0.26 -0.04 3.65 4.10 1dioB1 PRO 147 HA -0.01 0.17 0.30 -0.51 4.44 4.39 1dioB1 PRO 147 HB2 -0.42 -0.04 -0.03 -0.04 2.28 1.75 1dioB1 PRO 147 HB3 -0.85 -0.02 -0.04 -0.04 2.02 1.07 1dioB1 PRO 147 HG2 -0.04 0.01 0.04 -0.04 2.03 2.01 1dioB1 PRO 147 HG3 -0.15 0.09 0.05 -0.04 2.03 1.98 1dioB1 PRO 147 HD2 -0.02 0.05 0.15 -0.04 3.68 3.82 1dioB1 PRO 147 HD3 -0.04 0.19 0.21 -0.04 3.65 3.97 1dioB1 LEU 148 H -0.06 0.08 -0.32 -0.55 8.37 7.53 1dioB1 LEU 148 HA -0.09 0.08 0.51 -0.75 4.35 4.09 1dioB1 LEU 148 HB2 -0.02 0.01 -0.02 -0.04 1.64 1.57 1dioB1 LEU 148 HB3 -0.03 0.01 0.10 -0.04 1.64 1.68 1dioB1 LEU 148 HG -0.02 -0.05 -0.13 -0.04 1.64 1.40 1dioB1 LEU 148 HD13 0.08 0.00 -0.03 -0.04 0.93 0.94 1dioB1 LEU 148 HD23 0.01 0.01 -0.12 -0.04 0.89 0.75 1dioB1 SER 149 H -0.04 0.32 -0.57 -0.55 8.46 7.62 1dioB1 SER 149 HA -0.11 0.13 0.76 -0.75 4.49 4.51 1dioB1 SER 149 HB2 -0.03 -0.12 0.01 -0.04 3.95 3.76 1dioB1 SER 149 HB3 -0.03 0.09 -0.13 -0.04 3.93 3.82 1dioB1 ASN 150 H -0.17 0.33 0.15 -0.55 8.53 8.30 1dioB1 ASN 150 HA -0.54 0.06 0.54 -0.75 4.76 4.08 1dioB1 ASN 150 HB2 -0.30 0.10 0.08 -0.04 2.88 2.72 1dioB1 ASN 150 HB3 -0.48 0.11 -0.18 -0.04 2.79 2.20 1dioB1 ASN 150 HD21 -0.17 -0.03 -0.27 -0.04 7.03 6.52 1dioB1 ASN 150 HD22 -0.23 0.08 -0.49 -0.04 7.74 7.06 1dioB1 LEU 151 H -0.23 0.58 0.33 -0.55 8.37 8.50 1dioB1 LEU 151 HA -0.20 0.13 0.79 -0.75 4.35 4.32 1dioB1 LEU 151 HB2 -0.38 0.03 0.11 -0.04 1.64 1.36 1dioB1 LEU 151 HB3 -0.69 0.01 0.01 -0.04 1.64 0.93 1dioB1 LEU 151 HG -0.22 -0.08 -0.12 -0.04 1.64 1.18 1dioB1 LEU 151 HD13 -0.61 0.03 -0.10 -0.04 0.93 0.20 1dioB1 LEU 151 HD23 -0.24 0.02 -0.00 -0.04 0.89 0.63 1dioB1 GLU 152 H -0.16 0.30 0.29 -0.55 8.60 8.48 1dioB1 GLU 152 HA -0.20 0.23 0.81 -0.75 4.29 4.38 1dioB1 GLU 152 HB2 0.06 -0.06 0.00 -0.04 2.09 2.06 1dioB1 GLU 152 HB3 -0.24 0.01 -0.03 -0.04 1.99 1.68 1dioB1 GLU 152 HG2 -0.00 0.06 0.07 -0.04 2.34 2.42 1dioB1 GLU 152 HG3 0.08 0.06 -0.36 -0.04 2.34 2.08 1dioB1 LEU 153 H -0.48 0.28 0.15 -0.55 8.37 7.77 1dioB1 LEU 153 HA -0.34 0.18 1.09 -0.75 4.35 4.53 1dioB1 LEU 153 HB2 -0.21 0.04 -0.19 -0.04 1.64 1.24 1dioB1 LEU 153 HB3 -0.24 0.02 0.04 -0.04 1.64 1.42 1dioB1 LEU 153 HG -0.15 -0.04 -0.30 -0.04 1.64 1.10 1dioB1 LEU 153 HD13 -0.09 0.01 -0.06 -0.04 0.93 0.76 1dioB1 LEU 153 HD23 -0.10 0.01 -0.09 -0.04 0.89 0.67 1dioB1 PHE 154 H -0.12 0.66 0.26 -0.55 8.34 8.60 1dioB1 PHE 154 HA -0.04 0.18 0.78 -0.75 4.62 4.79 1dioB1 PHE 154 HB2 -0.04 -0.03 0.25 -0.04 3.15 3.29 1dioB1 PHE 154 HB3 -0.08 -0.03 0.05 -0.04 3.06 2.95 1dioB1 PHE 154 HD2 -0.04 0.02 -0.14 -0.04 7.28 7.08 1dioB1 PHE 154 HE2 -0.01 0.05 -0.20 -0.04 7.38 7.17 1dioB1 PHE 154 HZ 0.01 0.01 -0.13 -0.04 7.32 7.17 1dioB1 PRO 155 HA 0.01 0.07 0.33 -0.51 4.44 4.34 1dioB1 PRO 155 HB2 -0.02 0.01 0.06 -0.04 2.28 2.29 1dioB1 PRO 155 HB3 -0.05 0.03 -0.03 -0.04 2.02 1.93 1dioB1 PRO 155 HG2 -0.02 0.03 -0.12 -0.04 2.03 1.88 1dioB1 PRO 155 HG3 -0.06 0.08 -0.03 -0.04 2.03 1.99 1dioB1 PRO 155 HD2 -0.03 0.15 0.13 -0.04 3.68 3.89 1dioB1 PRO 155 HD3 -0.15 0.25 -0.41 -0.04 3.65 3.30 1dioB1 GLN 156 H 0.04 0.21 -0.28 -0.55 8.47 7.89 1dioB1 GLN 156 HA 0.02 0.15 0.59 -0.75 4.36 4.36 1dioB1 GLN 156 HB2 0.02 0.04 0.14 -0.04 2.15 2.31 1dioB1 GLN 156 HB3 0.02 -0.06 0.08 -0.04 2.02 2.01 1dioB1 GLN 156 HG2 0.02 0.05 0.01 -0.04 2.40 2.44 1dioB1 GLN 156 HG3 0.01 -0.00 -0.35 -0.04 2.39 2.01 1dioB1 GLN 156 HE21 0.01 -0.06 0.01 -0.04 6.97 6.89 1dioB1 GLN 156 HE22 0.01 0.07 -0.04 -0.04 7.69 7.68 1dioB1 ALA 157 H 0.02 0.15 -0.15 -0.55 8.40 7.88 1dioB1 ALA 157 HA 0.01 0.10 0.18 -0.75 4.34 3.88 1dioB1 ALA 157 HB3 0.04 0.01 -0.09 -0.04 1.41 1.33 1dioB1 PRO 158 HA -0.22 0.06 0.50 -0.51 4.44 4.27 1dioB1 PRO 158 HB2 -0.11 -0.01 -0.20 -0.04 2.28 1.92 1dioB1 PRO 158 HB3 -0.64 0.08 -0.04 -0.04 2.02 1.38 1dioB1 PRO 158 HG2 -0.07 0.02 -0.06 -0.04 2.03 1.88 1dioB1 PRO 158 HG3 -0.63 0.08 -0.03 -0.04 2.03 1.41 1dioB1 PRO 158 HD2 -0.04 -0.04 -0.30 -0.04 3.68 3.26 1dioB1 PRO 158 HD3 -0.09 0.08 -0.04 -0.04 3.65 3.56 1dioB1 LEU 159 H -0.03 0.31 -0.24 -0.55 8.37 7.85 1dioB1 LEU 159 HA -0.02 0.12 0.66 -0.75 4.35 4.36 1dioB1 LEU 159 HB2 -0.01 0.08 -0.04 -0.04 1.64 1.64 1dioB1 LEU 159 HB3 -0.01 -0.03 0.07 -0.04 1.64 1.63 1dioB1 LEU 159 HG 0.01 0.00 -0.04 -0.04 1.64 1.57 1dioB1 LEU 159 HD13 0.02 -0.03 -0.24 -0.04 0.93 0.63 1dioB1 LEU 159 HD23 0.02 0.00 -0.12 -0.04 0.89 0.75 1dioB1 LEU 160 H -0.07 0.46 -0.31 -0.55 8.37 7.91 1dioB1 LEU 160 HA -0.18 0.03 0.47 -0.75 4.35 3.91 1dioB1 LEU 160 HB2 -0.18 0.07 0.10 -0.04 1.64 1.59 1dioB1 LEU 160 HB3 -0.79 -0.03 -0.04 -0.04 1.64 0.74 1dioB1 LEU 160 HG -0.10 -0.03 -0.07 -0.04 1.64 1.41 1dioB1 LEU 160 HD13 -0.18 -0.01 -0.02 -0.04 0.93 0.67 1dioB1 LEU 160 HD23 -0.25 -0.01 -0.12 -0.04 0.89 0.47 1dioB1 THR 161 H -0.12 0.06 0.19 -0.55 8.28 7.86 1dioB1 THR 161 HA 0.03 0.35 1.02 -0.75 4.39 5.03 1dioB1 THR 161 HB 0.01 -0.08 0.14 -0.04 4.32 4.35 1dioB1 THR 161 HG23 -0.01 0.08 -0.07 -0.04 1.22 1.17 1dioB1 LEU 162 H 0.07 0.22 0.12 -0.55 8.37 8.23 1dioB1 LEU 162 HA 0.21 0.10 0.42 -0.75 4.35 4.32 1dioB1 LEU 162 HB2 0.04 -0.00 0.15 -0.04 1.64 1.78 1dioB1 LEU 162 HB3 0.04 0.07 0.04 -0.04 1.64 1.75 1dioB1 LEU 162 HG 0.06 -0.01 0.04 -0.04 1.64 1.69 1dioB1 LEU 162 HD13 0.00 0.02 0.01 -0.04 0.93 0.92 1dioB1 LEU 162 HD23 0.06 0.02 -0.14 -0.04 0.89 0.79 1dioB1 GLU 163 H 0.02 0.09 -0.17 -0.55 8.60 7.99 1dioB1 GLU 163 HA 0.01 0.12 0.36 -0.75 4.29 4.02 1dioB1 GLU 163 HB2 -0.02 -0.01 0.01 -0.04 2.09 2.04 1dioB1 GLU 163 HB3 -0.01 0.08 0.02 -0.04 1.99 2.04 1dioB1 GLU 163 HG2 -0.00 0.08 0.01 -0.04 2.34 2.39 1dioB1 GLU 163 HG3 0.00 -0.00 0.01 -0.04 2.34 2.32 1dioB1 THR 164 H -0.06 0.03 -0.23 -0.55 8.28 7.46 1dioB1 THR 164 HA -0.13 0.08 0.34 -0.75 4.39 3.93 1dioB1 THR 164 HB -0.42 0.09 0.07 -0.04 4.32 4.01 1dioB1 THR 164 HG23 -0.27 0.02 -0.03 -0.04 1.22 0.90 1dioB1 TYR 165 H -0.07 0.49 -0.15 -0.55 8.29 8.01 1dioB1 TYR 165 HA -0.14 0.00 0.32 -0.75 4.56 3.99 1dioB1 TYR 165 HB2 -0.04 0.08 0.11 -0.04 3.06 3.18 1dioB1 TYR 165 HB3 -0.03 0.03 -0.03 -0.04 2.98 2.92 1dioB1 TYR 165 HD2 -0.04 -0.02 -0.21 -0.04 7.15 6.83 1dioB1 TYR 165 HE2 0.00 0.03 -0.13 -0.04 6.85 6.71 1dioB1 ARG 166 H 0.06 0.42 -0.24 -0.55 8.46 8.15 1dioB1 ARG 166 HA 0.03 0.24 0.27 -0.75 4.34 4.13 1dioB1 ARG 166 HB2 0.02 -0.01 0.14 -0.04 1.90 2.01 1dioB1 ARG 166 HB3 0.00 0.11 0.17 -0.04 1.80 2.04 1dioB1 ARG 166 HG2 0.00 -0.01 -0.06 -0.04 1.67 1.56 1dioB1 ARG 166 HG3 0.01 -0.06 -0.00 -0.04 1.67 1.58 1dioB1 ARG 166 HD2 0.02 0.14 0.12 -0.04 3.22 3.46 1dioB1 ARG 166 HD3 0.01 -0.05 0.03 -0.04 3.22 3.17 1dioB1 GLN 167 H -0.03 0.53 -0.04 -0.55 8.47 8.38 1dioB1 GLN 167 HA -0.02 -0.00 0.50 -0.75 4.36 4.09 1dioB1 GLN 167 HB2 -0.08 0.16 0.18 -0.04 2.15 2.37 1dioB1 GLN 167 HB3 -0.04 -0.05 -0.03 -0.04 2.02 1.86 1dioB1 GLN 167 HG2 -0.02 0.05 0.05 -0.04 2.40 2.43 1dioB1 GLN 167 HG3 -0.03 -0.06 -0.01 -0.04 2.39 2.25 1dioB1 GLN 167 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 1dioB1 GLN 167 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.60 1dioB1 ILE 168 H -0.08 0.49 -0.36 -0.55 8.25 7.75 1dioB1 ILE 168 HA 0.00 -0.00 0.53 -0.75 4.18 3.95 1dioB1 ILE 168 HB -0.08 0.19 0.16 -0.04 1.89 2.12 1dioB1 ILE 168 HG12 -0.74 -0.05 -0.10 -0.04 1.49 0.57 1dioB1 ILE 168 HG13 -0.53 0.12 -0.11 -0.04 1.21 0.65 1dioB1 ILE 168 HG23 0.05 -0.03 -0.20 -0.04 0.93 0.71 1dioB1 ILE 168 HD13 -1.03 -0.04 -0.17 -0.04 0.88 -0.40 1dioB1 GLY 169 H 0.02 0.51 0.06 -0.55 8.43 8.48 1dioB1 GLY 169 HA2 0.04 -0.04 0.39 -0.51 4.01 3.89 1dioB1 GLY 169 HA3 0.03 0.20 0.35 -0.51 4.01 4.08 1dioB1 LYS 170 H 0.01 0.51 -0.14 -0.55 8.42 8.25 1dioB1 LYS 170 HA 0.00 0.20 0.34 -0.75 4.32 4.11 1dioB1 LYS 170 HB2 -0.00 0.01 0.11 -0.04 1.87 1.94 1dioB1 LYS 170 HB3 -0.01 0.05 0.14 -0.04 1.79 1.92 1dioB1 LYS 170 HG2 -0.02 -0.01 -0.21 -0.04 1.46 1.17 1dioB1 LYS 170 HG3 -0.02 -0.00 -0.05 -0.04 1.46 1.35 1dioB1 LYS 170 HD2 -0.01 -0.05 -0.03 -0.04 1.69 1.56 1dioB1 LYS 170 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 1dioB1 LYS 170 HE2 -0.00 0.11 0.03 -0.04 2.99 3.09 1dioB1 LYS 170 HE3 -0.01 -0.06 -0.07 -0.04 2.99 2.81 1dioB1 ASN 171 H 0.01 0.60 -0.10 -0.55 8.53 8.50 1dioB1 ASN 171 HA -0.11 0.00 0.57 -0.75 4.76 4.47 1dioB1 ASN 171 HB2 0.09 0.10 0.18 -0.04 2.88 3.20 1dioB1 ASN 171 HB3 0.14 -0.05 -0.02 -0.04 2.79 2.82 1dioB1 ASN 171 HD21 -0.00 0.71 -0.05 -0.04 7.03 7.65 1dioB1 ASN 171 HD22 0.11 -0.14 -0.03 -0.04 7.74 7.64 1dioB1 ALA 172 H 0.08 0.48 -0.40 -0.55 8.40 8.02 1dioB1 ALA 172 HA 0.33 -0.02 0.13 -0.75 4.34 4.02 1dioB1 ALA 172 HB3 0.10 0.01 0.00 -0.04 1.41 1.48 1dioB1 ALA 173 H 0.04 0.55 -0.10 -0.55 8.40 8.35 1dioB1 ALA 173 HA 0.03 -0.02 0.37 -0.75 4.34 3.97 1dioB1 ALA 173 HB3 0.01 0.02 0.12 -0.04 1.41 1.53 1dioB1 ARG 174 H -0.05 0.50 -0.13 -0.55 8.46 8.23 1dioB1 ARG 174 HA -0.05 0.02 0.32 -0.75 4.34 3.89 1dioB1 ARG 174 HB2 -0.30 0.07 0.06 -0.04 1.90 1.70 1dioB1 ARG 174 HB3 -0.13 -0.11 0.02 -0.04 1.80 1.54 1dioB1 ARG 174 HG2 -0.07 0.31 0.18 -0.04 1.67 2.04 1dioB1 ARG 174 HG3 -0.12 -0.08 0.03 -0.04 1.67 1.46 1dioB1 ARG 174 HD2 -0.05 0.02 0.02 -0.04 3.22 3.17 1dioB1 ARG 174 HD3 -0.05 -0.03 -0.01 -0.04 3.22 3.10 1dioB1 TYR 175 H -0.15 0.52 -0.12 -0.55 8.29 7.99 1dioB1 TYR 175 HA 0.01 0.01 0.41 -0.75 4.56 4.24 1dioB1 TYR 175 HB2 0.02 0.11 0.11 -0.04 3.06 3.26 1dioB1 TYR 175 HB3 0.01 -0.02 -0.04 -0.04 2.98 2.90 1dioB1 TYR 175 HD2 0.02 0.01 -0.11 -0.04 7.15 7.03 1dioB1 TYR 175 HE2 0.02 -0.05 -0.11 -0.04 6.85 6.67 1dioB1 ALA 176 H 0.13 0.64 -0.11 -0.55 8.40 8.50 1dioB1 ALA 176 HA 0.06 0.01 0.54 -0.75 4.34 4.19 1dioB1 ALA 176 HB3 0.04 0.03 0.11 -0.04 1.41 1.55 1dioB1 LYS 177 H 0.02 0.46 -0.17 -0.55 8.42 8.17 1dioB1 LYS 177 HA 0.02 0.11 0.62 -0.75 4.32 4.31 1dioB1 LYS 177 HB2 -0.00 0.01 0.09 -0.04 1.87 1.92 1dioB1 LYS 177 HB3 0.00 -0.09 0.16 -0.04 1.79 1.83 1dioB1 LYS 177 HG2 0.01 -0.07 -0.01 -0.04 1.46 1.34 1dioB1 LYS 177 HG3 0.01 -0.02 -0.13 -0.04 1.46 1.28 1dioB1 LYS 177 HD2 0.00 -0.04 -0.14 -0.04 1.69 1.47 1dioB1 LYS 177 HD3 -0.01 -0.01 -0.13 -0.04 1.68 1.50 1dioB1 LYS 177 HE2 -0.00 -0.10 0.01 -0.04 2.99 2.85 1dioB1 LYS 177 HE3 -0.00 0.12 0.03 -0.04 2.99 3.10 1dioB1 ARG 178 H 0.05 0.46 -0.71 -0.55 8.46 7.71 1dioB1 ARG 178 HA 0.06 0.10 0.37 -0.75 4.34 4.12 1dioB1 ARG 178 HB2 0.02 0.00 0.17 -0.04 1.90 2.05 1dioB1 ARG 178 HB3 0.03 -0.08 0.17 -0.04 1.80 1.88 1dioB1 ARG 178 HG2 0.03 0.06 -0.23 -0.04 1.67 1.48 1dioB1 ARG 178 HG3 0.02 -0.12 -0.02 -0.04 1.67 1.51 1dioB1 ARG 178 HD2 0.02 -0.13 0.05 -0.04 3.22 3.12 1dioB1 ARG 178 HD3 0.04 0.01 0.08 -0.04 3.22 3.31 1dioB1 GLU 179 H -0.00 0.40 -0.14 -0.55 8.60 8.31 1dioB1 GLU 179 HA -0.01 0.16 0.79 -0.75 4.29 4.48 1dioB1 GLU 179 HB2 -0.07 0.03 -0.03 -0.04 2.09 1.98 1dioB1 GLU 179 HB3 -0.06 -0.21 0.09 -0.04 1.99 1.77 1dioB1 GLU 179 HG2 -0.02 -0.07 0.01 -0.04 2.34 2.22 1dioB1 GLU 179 HG3 -0.01 0.16 -0.19 -0.04 2.34 2.26 1dioB1 SER 180 H -0.04 0.08 -0.08 -0.55 8.46 7.88 1dioB1 SER 180 HA -0.01 0.20 0.12 -0.75 4.49 4.04 1dioB1 SER 180 HB2 0.01 -0.07 0.20 -0.04 3.95 4.05 1dioB1 SER 180 HB3 0.05 0.03 0.13 -0.04 3.93 4.10 1dioB1 PRO 181 HA -0.09 -0.03 0.41 -0.51 4.44 4.22 1dioB1 PRO 181 HB2 -0.16 0.16 -0.06 -0.04 2.28 2.18 1dioB1 PRO 181 HB3 -0.17 -0.01 0.08 -0.04 2.02 1.87 1dioB1 PRO 181 HG2 -0.79 0.04 -0.07 -0.04 2.03 1.16 1dioB1 PRO 181 HG3 -0.60 0.06 0.04 -0.04 2.03 1.49 1dioB1 PRO 181 HD2 -0.49 0.16 -0.13 -0.04 3.68 3.17 1dioB1 PRO 181 HD3 -0.33 0.06 -0.25 -0.04 3.65 3.09 1dioB1 GLN 182 H -0.04 0.01 0.13 -0.55 8.47 8.04 1dioB1 GLN 182 HA 0.00 0.11 0.55 -0.75 4.36 4.27 1dioB1 GLN 182 HB2 -0.01 -0.04 0.14 -0.04 2.15 2.21 1dioB1 GLN 182 HB3 -0.01 -0.06 0.10 -0.04 2.02 2.02 1dioB1 GLN 182 HG2 0.01 0.11 -0.04 -0.04 2.40 2.44 1dioB1 GLN 182 HG3 0.01 0.05 0.13 -0.04 2.39 2.54 1dioB1 GLN 182 HE21 0.00 -0.06 0.01 -0.04 6.97 6.89 1dioB1 GLN 182 HE22 0.01 0.04 -0.00 -0.04 7.69 7.69 1dioB1 PRO 183 HA 0.11 0.01 0.46 -0.51 4.44 4.50 1dioB1 PRO 183 HB2 0.03 -0.04 -0.04 -0.04 2.28 2.19 1dioB1 PRO 183 HB3 0.04 0.02 0.07 -0.04 2.02 2.12 1dioB1 PRO 183 HG2 0.03 -0.02 0.08 -0.04 2.03 2.07 1dioB1 PRO 183 HG3 0.07 0.11 0.08 -0.04 2.03 2.25 1dioB1 PRO 183 HD2 0.02 0.01 0.19 -0.04 3.68 3.86 1dioB1 PRO 183 HD3 0.03 0.21 0.22 -0.04 3.65 4.08 1dioB1 VAL 184 H 0.15 0.06 0.08 -0.55 8.24 7.98 1dioB1 VAL 184 HA 0.06 0.09 0.53 -0.75 4.13 4.06 1dioB1 VAL 184 HB 0.38 -0.06 0.01 -0.04 2.12 2.40 1dioB1 VAL 184 HG13 0.03 0.02 -0.13 -0.04 0.97 0.85 1dioB1 VAL 184 HG23 0.08 -0.00 -0.06 -0.04 0.95 0.92 1dioB1 PRO 185 HA 0.03 0.04 0.32 -0.51 4.44 4.32 1dioB1 PRO 185 HB2 0.02 -0.03 -0.05 -0.04 2.28 2.17 1dioB1 PRO 185 HB3 0.02 0.02 0.03 -0.04 2.02 2.05 1dioB1 PRO 185 HG2 0.01 -0.01 0.04 -0.04 2.03 2.03 1dioB1 PRO 185 HG3 0.02 0.08 0.06 -0.04 2.03 2.15 1dioB1 PRO 185 HD2 0.02 0.02 0.14 -0.04 3.68 3.82 1dioB1 PRO 185 HD3 0.03 0.22 0.22 -0.04 3.65 4.07 1dioB1 THR 186 H 0.02 0.09 0.12 -0.55 8.28 7.96 1dioB1 THR 186 HA 0.03 0.09 0.28 -0.75 4.39 4.04 1dioB1 THR 186 HB 0.01 -0.04 0.11 -0.04 4.32 4.35 1dioB1 THR 186 HG23 -0.01 -0.00 -0.17 -0.04 1.22 1.00 1dioB1 LEU 187 H 0.06 0.20 0.22 -0.55 8.37 8.30 1dioB1 LEU 187 HA 0.02 0.09 0.70 -0.75 4.35 4.40 1dioB1 LEU 187 HB2 0.06 -0.04 0.15 -0.04 1.64 1.76 1dioB1 LEU 187 HB3 0.02 -0.05 -0.03 -0.04 1.64 1.54 1dioB1 LEU 187 HG 0.04 0.21 -0.03 -0.04 1.64 1.82 1dioB1 LEU 187 HD13 -0.02 0.01 -0.08 -0.04 0.93 0.79 1dioB1 LEU 187 HD23 0.00 0.01 -0.05 -0.04 0.89 0.81 1dioB1 ASN 188 H 0.01 0.28 0.02 -0.55 8.53 8.31 1dioB1 ASN 188 HA 0.01 0.11 0.79 -0.75 4.76 4.92 1dioB1 ASN 188 HB2 0.01 0.07 -0.26 -0.04 2.88 2.66 1dioB1 ASN 188 HB3 0.01 0.01 0.07 -0.04 2.79 2.84 1dioB1 ASN 188 HD21 0.00 -0.01 -0.09 -0.04 7.03 6.89 1dioB1 ASN 188 HD22 0.01 0.02 -0.07 -0.04 7.74 7.65 1dioB1 ASP 189 H 0.02 0.20 0.10 -0.55 8.40 8.17 1dioB1 ASP 189 HA 0.02 0.19 0.69 -0.75 4.63 4.78 1dioB1 ASP 189 HB2 0.03 0.14 -0.02 -0.04 2.71 2.82 1dioB1 ASP 189 HB3 0.04 -0.02 0.13 -0.04 2.70 2.81 1dioB1 GLN 190 H 0.02 0.27 0.07 -0.55 8.47 8.28 1dioB1 GLN 190 HA 0.02 0.08 0.31 -0.75 4.36 4.02 1dioB1 GLN 190 HB2 0.01 0.05 0.13 -0.04 2.15 2.30 1dioB1 GLN 190 HB3 0.01 0.05 0.12 -0.04 2.02 2.15 1dioB1 GLN 190 HG2 0.01 -0.05 -0.06 -0.04 2.40 2.27 1dioB1 GLN 190 HG3 0.01 0.06 -0.03 -0.04 2.39 2.38 1dioB1 GLN 190 HE21 0.01 0.04 0.03 -0.04 6.97 7.01 1dioB1 GLN 190 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 1dioB1 MET 191 H 0.03 0.08 -0.33 -0.55 8.47 7.70 1dioB1 MET 191 HA 0.01 0.18 0.75 -0.75 4.52 4.71 1dioB1 MET 191 HB2 0.02 0.02 0.03 -0.04 2.15 2.18 1dioB1 MET 191 HB3 0.00 0.03 0.12 -0.04 2.03 2.14 1dioB1 MET 191 HG2 0.01 -0.11 -0.18 -0.04 2.63 2.30 1dioB1 MET 191 HG3 0.01 0.05 -0.02 -0.04 2.56 2.56 1dioB1 MET 191 HE3 0.01 -0.01 -0.17 -0.04 2.10 1.88 1dioB1 ALA 192 H 0.05 0.60 -0.10 -0.55 8.40 8.41 1dioB1 ALA 192 HA 0.20 0.08 0.28 -0.75 4.34 4.14 1dioB1 ALA 192 HB3 0.08 -0.00 0.10 -0.04 1.41 1.55 1dioB1 ARG 193 H 0.05 0.19 -0.14 -0.55 8.46 8.01 1dioB1 ARG 193 HA 0.07 -0.03 0.55 -0.75 4.34 4.17 1dioB1 ARG 193 HB2 0.04 0.01 0.10 -0.04 1.90 2.00 1dioB1 ARG 193 HB3 0.03 0.12 0.14 -0.04 1.80 2.05 1dioB1 ARG 193 HG2 0.02 0.03 -0.12 -0.04 1.67 1.57 1dioB1 ARG 193 HG3 0.03 -0.09 0.08 -0.04 1.67 1.66 1dioB1 ARG 193 HD2 0.01 0.02 -0.00 -0.04 3.22 3.21 1dioB1 ARG 193 HD3 0.02 -0.00 0.02 -0.04 3.22 3.22 1dioB1 PRO 194 HA -0.01 0.03 0.26 -0.51 4.44 4.21 1dioB1 PRO 194 HB2 -0.02 0.07 0.13 -0.04 2.28 2.42 1dioB1 PRO 194 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 1dioB1 PRO 194 HG2 0.00 0.09 0.16 -0.04 2.03 2.25 1dioB1 PRO 194 HG3 0.00 0.03 0.09 -0.04 2.03 2.12 1dioB1 PRO 194 HD2 0.02 -0.04 -0.18 -0.04 3.68 3.43 1dioB1 PRO 194 HD3 0.02 0.09 0.13 -0.04 3.65 3.84 1dioB1 LYS 195 H -0.03 0.51 -0.27 -0.55 8.42 8.08 1dioB1 LYS 195 HA -0.18 0.09 0.53 -0.75 4.32 4.00 1dioB1 LYS 195 HB2 -0.16 0.11 0.09 -0.04 1.87 1.87 1dioB1 LYS 195 HB3 -0.93 -0.04 -0.08 -0.04 1.79 0.70 1dioB1 LYS 195 HG2 -0.18 -0.01 0.02 -0.04 1.46 1.25 1dioB1 LYS 195 HG3 -0.09 0.00 0.03 -0.04 1.46 1.37 1dioB1 LYS 195 HD2 -0.04 -0.02 -0.06 -0.04 1.69 1.53 1dioB1 LYS 195 HD3 -0.17 0.00 -0.01 -0.04 1.68 1.46 1dioB1 LYS 195 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.91 1dioB1 LYS 195 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.89 1dioB1 TYR 196 H 0.06 0.43 0.02 -0.55 8.29 8.25 1dioB1 TYR 196 HA 0.02 0.24 1.13 -0.75 4.56 5.20 1dioB1 TYR 196 HB2 0.02 0.10 0.04 -0.04 3.06 3.18 1dioB1 TYR 196 HB3 0.03 -0.12 0.10 -0.04 2.98 2.95 1dioB1 TYR 196 HD2 0.02 -0.00 0.03 -0.04 7.15 7.15 1dioB1 TYR 196 HE2 0.02 0.01 -0.02 -0.04 6.85 6.82 1dioB1 GLN 197 H 0.07 0.72 0.24 -0.55 8.47 8.94 1dioB1 GLN 197 HA 0.08 0.00 0.47 -0.75 4.36 4.16 1dioB1 GLN 197 HB2 0.05 -0.04 0.20 -0.04 2.15 2.31 1dioB1 GLN 197 HB3 0.04 0.17 0.21 -0.04 2.02 2.39 1dioB1 GLN 197 HG2 0.03 0.03 -0.11 -0.04 2.40 2.31 1dioB1 GLN 197 HG3 0.04 -0.07 0.07 -0.04 2.39 2.38 1dioB1 GLN 197 HE21 0.02 0.03 0.02 -0.04 6.97 6.99 1dioB1 GLN 197 HE22 0.02 -0.04 0.03 -0.04 7.69 7.66 1dioB1 ALA 198 H 0.03 0.24 -0.13 -0.55 8.40 7.99 1dioB1 ALA 198 HA 0.04 0.05 0.18 -0.75 4.34 3.86 1dioB1 ALA 198 HB3 0.02 0.04 0.03 -0.04 1.41 1.46 1dioB1 LYS 199 H 0.06 0.13 -0.27 -0.55 8.42 7.79 1dioB1 LYS 199 HA 0.07 0.06 0.63 -0.75 4.32 4.33 1dioB1 LYS 199 HB2 0.10 0.03 0.16 -0.04 1.87 2.11 1dioB1 LYS 199 HB3 0.18 0.11 0.14 -0.04 1.79 2.18 1dioB1 LYS 199 HG2 0.09 -0.09 0.05 -0.04 1.46 1.47 1dioB1 LYS 199 HG3 0.08 0.01 0.07 -0.04 1.46 1.59 1dioB1 LYS 199 HD2 0.30 0.03 0.09 -0.04 1.69 2.06 1dioB1 LYS 199 HD3 0.14 -0.06 0.03 -0.04 1.68 1.75 1dioB1 LYS 199 HE2 0.10 -0.04 0.05 -0.04 2.99 3.06 1dioB1 LYS 199 HE3 0.18 0.13 0.10 -0.04 2.99 3.35 1dioB1 SER 200 H 0.11 0.68 -0.09 -0.55 8.46 8.61 1dioB1 SER 200 HA 0.09 -0.06 0.41 -0.75 4.49 4.18 1dioB1 SER 200 HB2 0.08 -0.03 0.10 -0.04 3.95 4.06 1dioB1 SER 200 HB3 0.08 0.12 0.29 -0.04 3.93 4.37 1dioB1 ALA 201 H 0.07 0.82 0.03 -0.55 8.40 8.77 1dioB1 ALA 201 HA 0.10 -0.07 0.20 -0.75 4.34 3.82 1dioB1 ALA 201 HB3 0.05 0.01 0.09 -0.04 1.41 1.53 1dioB1 ILE 202 H 0.07 0.44 -0.28 -0.55 8.25 7.94 1dioB1 ILE 202 HA 0.06 0.02 0.61 -0.75 4.18 4.11 1dioB1 ILE 202 HB 0.06 0.08 0.23 -0.04 1.89 2.22 1dioB1 ILE 202 HG12 0.03 -0.04 0.04 -0.04 1.49 1.49 1dioB1 ILE 202 HG13 0.04 -0.05 0.05 -0.04 1.21 1.21 1dioB1 ILE 202 HG23 0.04 -0.02 -0.11 -0.04 0.93 0.81 1dioB1 ILE 202 HD13 0.03 0.04 -0.04 -0.04 0.88 0.87 1dioB1 LEU 203 H 0.09 0.76 0.08 -0.55 8.37 8.75 1dioB1 LEU 203 HA 0.07 0.04 0.51 -0.75 4.35 4.22 1dioB1 LEU 203 HB2 0.11 0.07 0.16 -0.04 1.64 1.93 1dioB1 LEU 203 HB3 0.10 -0.14 0.01 -0.04 1.64 1.57 1dioB1 LEU 203 HG 0.08 0.24 0.08 -0.04 1.64 2.00 1dioB1 LEU 203 HD13 0.07 -0.01 -0.07 -0.04 0.93 0.88 1dioB1 LEU 203 HD23 0.06 -0.01 -0.00 -0.04 0.89 0.90 1dioB1 HIS 204 H 0.17 0.64 -0.20 -0.55 8.41 8.48 1dioB1 HIS 204 HA 0.07 -0.05 0.52 -0.75 4.63 4.41 1dioB1 HIS 204 HB2 0.06 -0.03 0.06 -0.04 3.26 3.32 1dioB1 HIS 204 HB3 0.05 0.13 0.10 -0.04 3.20 3.43 1dioB1 HIS 204 HD2 0.06 -0.07 0.05 -0.04 6.97 6.96 1dioB1 HIS 204 HE1 0.04 0.00 -0.09 -0.04 7.75 7.66 1dioB1 ILE 205 H 0.08 0.56 -0.04 -0.55 8.25 8.30 1dioB1 ILE 205 HA -0.04 -0.02 0.32 -0.75 4.18 3.69 1dioB1 ILE 205 HB 0.04 0.16 0.23 -0.04 1.89 2.27 1dioB1 ILE 205 HG12 0.03 -0.03 0.04 -0.04 1.49 1.49 1dioB1 ILE 205 HG13 0.07 -0.05 0.09 -0.04 1.21 1.28 1dioB1 ILE 205 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.72 1dioB1 ILE 205 HD13 0.04 0.01 -0.01 -0.04 0.88 0.87 1dioB1 LYS 206 H 0.03 0.42 -0.39 -0.55 8.42 7.93 1dioB1 LYS 206 HA 0.02 0.06 0.48 -0.75 4.32 4.14 1dioB1 LYS 206 HB2 0.06 0.11 0.20 -0.04 1.87 2.20 1dioB1 LYS 206 HB3 0.10 -0.05 -0.03 -0.04 1.79 1.77 1dioB1 LYS 206 HG2 0.07 -0.02 0.01 -0.04 1.46 1.48 1dioB1 LYS 206 HG3 0.05 -0.01 0.05 -0.04 1.46 1.51 1dioB1 LYS 206 HD2 0.03 -0.03 0.00 -0.04 1.69 1.66 1dioB1 LYS 206 HD3 0.05 0.13 -0.04 -0.04 1.68 1.78 1dioB1 LYS 206 HE2 0.04 -0.03 -0.04 -0.04 2.99 2.91 1dioB1 LYS 206 HE3 0.04 -0.00 -0.01 -0.04 2.99 2.98 1dioB1 GLU 207 H 0.02 0.42 -0.11 -0.55 8.60 8.38 1dioB1 GLU 207 HA 0.20 0.01 0.28 -0.75 4.29 4.02 1dioB1 GLU 207 HB2 0.08 -0.04 0.12 -0.04 2.09 2.21 1dioB1 GLU 207 HB3 -0.00 0.07 0.22 -0.04 1.99 2.24 1dioB1 GLU 207 HG2 0.03 0.09 -0.09 -0.04 2.34 2.32 1dioB1 GLU 207 HG3 0.08 -0.03 0.06 -0.04 2.34 2.41 1dioB1 THR 208 H -0.17 0.65 -0.21 -0.55 8.28 8.01 1dioB1 THR 208 HA -0.08 -0.10 0.17 -0.75 4.39 3.64 1dioB1 THR 208 HB -0.15 0.16 0.12 -0.04 4.32 4.41 1dioB1 THR 208 HG23 -0.05 -0.03 0.02 -0.04 1.22 1.12 1dioB1 LYS 209 H -0.06 0.40 -0.47 -0.55 8.42 7.73 1dioB1 LYS 209 HA -0.13 0.02 0.47 -0.75 4.32 3.92 1dioB1 LYS 209 HB2 -0.43 0.09 0.08 -0.04 1.87 1.56 1dioB1 LYS 209 HB3 -0.31 -0.06 0.09 -0.04 1.79 1.48 1dioB1 LYS 209 HG2 -0.08 0.25 0.18 -0.04 1.46 1.77 1dioB1 LYS 209 HG3 -0.10 -0.08 0.08 -0.04 1.46 1.32 1dioB1 LYS 209 HD2 -0.09 -0.03 0.04 -0.04 1.69 1.56 1dioB1 LYS 209 HD3 -0.07 -0.03 -0.04 -0.04 1.68 1.49 1dioB1 LYS 209 HE2 -0.03 0.08 -0.03 -0.04 2.99 2.96 1dioB1 LYS 209 HE3 -0.04 -0.04 -0.00 -0.04 2.99 2.87 1dioB1 TYR 210 H 0.11 0.57 -0.13 -0.55 8.29 8.29 1dioB1 TYR 210 HA 0.05 0.14 0.64 -0.75 4.56 4.63 1dioB1 TYR 210 HB2 0.03 -0.05 -0.05 -0.04 3.06 2.95 1dioB1 TYR 210 HB3 0.08 0.04 0.11 -0.04 2.98 3.17 1dioB1 TYR 210 HD2 0.03 0.07 0.05 -0.04 7.15 7.26 1dioB1 TYR 210 HE2 0.02 -0.00 -0.02 -0.04 6.85 6.80 1dioB1 VAL 211 H 0.04 0.33 -0.42 -0.55 8.24 7.64 1dioB1 VAL 211 HA 0.13 0.09 0.56 -0.75 4.13 4.15 1dioB1 VAL 211 HB 0.01 0.13 0.10 -0.04 2.12 2.33 1dioB1 VAL 211 HG13 0.03 -0.02 -0.29 -0.04 0.97 0.65 1dioB1 VAL 211 HG23 0.03 -0.06 -0.17 -0.04 0.95 0.71 1dioB1 VAL 212 H 0.18 0.55 0.23 -0.55 8.24 8.65 1dioB1 VAL 212 HA 0.04 0.17 1.02 -0.75 4.13 4.61 1dioB1 VAL 212 HB 0.05 -0.08 0.10 -0.04 2.12 2.15 1dioB1 VAL 212 HG13 -0.03 0.01 -0.16 -0.04 0.97 0.74 1dioB1 VAL 212 HG23 0.05 0.06 -0.13 -0.04 0.95 0.90 1dioB1 THR 213 H 0.02 0.17 0.07 -0.55 8.28 7.98 1dioB1 THR 213 HA 0.02 0.05 0.38 -0.75 4.39 4.09 1dioB1 THR 213 HB -0.00 0.01 0.04 -0.04 4.32 4.33 1dioB1 THR 213 HG23 -0.00 0.00 0.03 -0.04 1.22 1.20 1dioB1 GLY 214 H 0.02 0.10 0.17 -0.55 8.43 8.17 1dioB1 GLY 214 HA2 0.01 -0.02 0.35 -0.51 4.01 3.84 1dioB1 GLY 214 HA3 -0.00 0.08 0.42 -0.51 4.01 4.00 1dioB1 LYS 215 H 0.02 0.40 -0.53 -0.55 8.42 7.77 1dioB1 LYS 215 HA -0.05 0.07 0.72 -0.75 4.32 4.30 1dioB1 LYS 215 HB2 -0.08 0.06 -0.01 -0.04 1.87 1.80 1dioB1 LYS 215 HB3 -0.01 -0.11 -0.07 -0.04 1.79 1.56 1dioB1 LYS 215 HG2 -0.23 0.03 0.06 -0.04 1.46 1.28 1dioB1 LYS 215 HG3 -0.24 -0.03 -0.00 -0.04 1.46 1.15 1dioB1 LYS 215 HD2 -1.54 -0.04 -0.06 -0.04 1.69 0.02 1dioB1 LYS 215 HD3 -1.25 0.07 -0.08 -0.04 1.68 0.38 1dioB1 LYS 215 HE2 -0.36 -0.02 -0.02 -0.04 2.99 2.55 1dioB1 LYS 215 HE3 -0.51 0.01 -0.02 -0.04 2.99 2.42 1dioB1 ASN 216 H -0.00 0.10 0.16 -0.55 8.53 8.24 1dioB1 ASN 216 HA 0.08 0.08 0.66 -0.75 4.76 4.83 1dioB1 ASN 216 HB2 0.02 -0.03 0.10 -0.04 2.88 2.93 1dioB1 ASN 216 HB3 0.04 0.08 0.11 -0.04 2.79 2.99 1dioB1 ASN 216 HD21 0.00 -0.00 0.05 -0.04 7.03 7.04 1dioB1 ASN 216 HD22 0.00 -0.03 0.09 -0.04 7.74 7.76 1dioB1 PRO 217 HA 0.21 0.26 0.60 -0.51 4.44 5.00 1dioB1 PRO 217 HB2 0.04 -0.02 -0.10 -0.04 2.28 2.16 1dioB1 PRO 217 HB3 0.03 0.03 -0.09 -0.04 2.02 1.95 1dioB1 PRO 217 HG2 0.03 0.11 -0.01 -0.04 2.03 2.12 1dioB1 PRO 217 HG3 0.04 -0.05 0.04 -0.04 2.03 2.02 1dioB1 PRO 217 HD2 0.05 0.13 0.20 -0.04 3.68 4.02 1dioB1 PRO 217 HD3 0.08 0.10 0.24 -0.04 3.65 4.03 1dioB1 GLN 218 H 0.21 0.47 0.33 -0.55 8.47 8.93 1dioB1 GLN 218 HA 0.08 0.12 0.68 -0.75 4.36 4.49 1dioB1 GLN 218 HB2 0.30 -0.00 0.11 -0.04 2.15 2.52 1dioB1 GLN 218 HB3 0.11 0.01 -0.06 -0.04 2.02 2.04 1dioB1 GLN 218 HG2 0.14 0.14 -0.16 -0.04 2.40 2.48 1dioB1 GLN 218 HG3 0.14 0.00 -0.04 -0.04 2.39 2.45 1dioB1 GLN 218 HE21 -0.01 -0.10 -0.01 -0.04 6.97 6.82 1dioB1 GLN 218 HE22 -0.04 0.09 -0.06 -0.04 7.69 7.64 1dioB1 GLU 219 H 0.03 0.80 0.10 -0.55 8.60 8.99 1dioB1 GLU 219 HA 0.00 0.12 0.84 -0.75 4.29 4.50 1dioB1 GLU 219 HB2 0.01 0.07 -0.03 -0.04 2.09 2.10 1dioB1 GLU 219 HB3 0.01 -0.01 -0.02 -0.04 1.99 1.92 1dioB1 GLU 219 HG2 -0.01 0.11 0.11 -0.04 2.34 2.51 1dioB1 GLU 219 HG3 -0.00 -0.06 -0.02 -0.04 2.34 2.22 1dioB1 LEU 220 H -0.02 0.91 0.44 -0.55 8.37 9.15 1dioB1 LEU 220 HA -0.02 0.25 0.98 -0.75 4.35 4.80 1dioB1 LEU 220 HB2 -0.06 -0.06 -0.10 -0.04 1.64 1.38 1dioB1 LEU 220 HB3 -0.07 -0.01 -0.21 -0.04 1.64 1.31 1dioB1 LEU 220 HG -0.05 -0.04 -0.30 -0.04 1.64 1.20 1dioB1 LEU 220 HD13 -0.10 -0.01 -0.29 -0.04 0.93 0.49 1dioB1 LEU 220 HD23 -0.02 0.01 -0.37 -0.04 0.89 0.47 1dioB1 ARG 221 H -0.02 0.83 0.29 -0.55 8.46 9.01 1dioB1 ARG 221 HA -0.01 0.09 0.95 -0.75 4.34 4.62 1dioB1 ARG 221 HB2 -0.00 0.01 0.09 -0.04 1.90 1.95 1dioB1 ARG 221 HB3 -0.01 0.02 0.16 -0.04 1.80 1.93 1dioB1 ARG 221 HG2 0.01 -0.01 -0.16 -0.04 1.67 1.47 1dioB1 ARG 221 HG3 0.01 0.03 0.03 -0.04 1.67 1.70 1dioB1 ARG 221 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 1dioB1 ARG 221 HD3 0.01 -0.01 0.02 -0.04 3.22 3.19 1dioB1 VAL 222 H 0.01 0.12 0.15 -0.55 8.24 7.97 1dioB1 VAL 222 HA -0.01 0.33 0.80 -0.75 4.13 4.50 1dioB1 VAL 222 HB 0.06 -0.04 0.00 -0.04 2.12 2.11 1dioB1 VAL 222 HG13 0.19 -0.05 0.01 -0.04 0.97 1.08 1dioB1 VAL 222 HG23 0.01 0.01 0.00 -0.04 0.95 0.94 1dioB1 ALA 223 H 0.27 0.20 0.13 -0.55 8.40 8.46 1dioB1 ALA 223 HA 0.08 0.14 0.78 -0.75 4.34 4.59 1dioB1 ALA 223 HB3 0.15 -0.01 0.08 -0.04 1.41 1.59 1dioB1 LEU 224 H 0.09 0.10 -0.11 -0.55 8.37 7.90 1dioB1 LEU 224 HA 0.03 0.11 0.25 -0.75 4.35 3.98 1dioB1 LEU 224 HB2 0.02 0.04 0.06 -0.04 1.64 1.72 1dioB1 LEU 224 HB3 0.06 -0.01 0.03 -0.04 1.64 1.68 1dioB1 LEU 224 HG 0.07 -0.05 -0.01 -0.04 1.64 1.61 1dioB1 LEU 224 HD13 0.03 0.01 -0.01 -0.04 0.93 0.92 1dioB1 LEU 224 HD23 0.03 0.01 0.00 -0.04 0.89 0.89