============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 8 0.840 54.919 72.760 34.158 -99.200 -91.000 HIS 16 0.900 46.006 84.636 53.110 -99.200 -91.000 PHE 25 1.000 27.704 62.426 52.921 -99.200 -91.000 PHE 28 1.000 37.991 67.879 50.332 -99.200 -91.000 PHE 36 1.000 40.951 76.904 42.056 -99.200 -91.000 TYR 41 0.840 55.707 80.231 38.392 -99.200 -91.000 HIS 61 0.900 36.587 59.969 49.394 -99.200 -91.000 PHE 70 1.000 37.732 69.100 44.746 -99.200 -91.000 TYR 74 0.840 40.318 76.143 37.062 -99.200 -91.000 PHE 76 1.000 43.778 77.863 33.647 -99.200 -91.000 TYR 77 0.840 42.190 86.246 35.753 -99.200 -91.000 PHE 78 1.000 47.734 82.665 30.223 -99.200 -91.000 TYR 81 0.840 51.126 88.540 26.605 -99.200 -91.000 HIS 83 0.900 39.333 86.151 31.583 -99.200 -91.000 TYR 90 0.840 41.530 68.827 40.937 -99.200 -91.000 TYR 93 0.840 39.737 59.842 40.639 -99.200 -91.000 PHE 97 1.000 41.655 65.869 27.405 -99.200 -91.000 PHE 107 1.000 45.083 83.961 26.259 -99.200 -91.000 TYR 111 0.840 36.294 77.240 18.729 -99.200 -91.000 TYR 121 0.840 45.402 65.755 46.127 -99.200 -91.000 PHE 126 1.000 52.390 70.612 30.922 -99.200 -91.000 TYR 127 0.840 45.644 73.431 34.397 -99.200 -91.000 PHE 129 1.000 44.364 76.633 28.972 -99.200 -91.000 TYR 130 0.840 45.213 69.816 23.337 -99.200 -91.000 TYR 171 0.840 54.456 89.583 38.557 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dioA1 LYS 15 HA -0.01 -0.04 0.20 -0.75 4.32 3.71 2dioA1 LYS 15 HB2 0.00 -0.06 0.08 -0.04 1.87 1.86 2dioA1 LYS 15 HB3 -0.01 -0.02 -0.02 -0.04 1.79 1.70 2dioA1 LYS 15 HG2 0.01 0.00 0.03 -0.04 1.46 1.46 2dioA1 LYS 15 HG3 0.02 -0.01 0.02 -0.04 1.46 1.44 2dioA1 LYS 15 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 2dioA1 LYS 15 HD3 0.00 -0.01 0.04 -0.04 1.68 1.67 2dioA1 LYS 15 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 2dioA1 LYS 15 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 2dioA1 VAL 16 H -0.00 0.05 0.06 -0.55 8.24 7.80 2dioA1 VAL 16 HA -0.03 0.25 0.46 -0.75 4.13 4.06 2dioA1 VAL 16 HB 0.04 -0.03 0.09 -0.04 2.12 2.17 2dioA1 VAL 16 HG13 0.14 -0.02 -0.24 -0.04 0.97 0.81 2dioA1 VAL 16 HG23 0.00 -0.01 -0.04 -0.04 0.95 0.87 2dioA1 GLN 17 H -0.03 0.79 0.34 -0.55 8.47 9.01 2dioA1 GLN 17 HA -0.02 0.10 0.84 -0.75 4.36 4.53 2dioA1 GLN 17 HB2 -0.06 0.00 0.19 -0.04 2.15 2.25 2dioA1 GLN 17 HB3 -0.05 -0.03 0.02 -0.04 2.02 1.91 2dioA1 GLN 17 HG2 -0.03 0.00 -0.02 -0.04 2.40 2.31 2dioA1 GLN 17 HG3 -0.04 0.16 -0.13 -0.04 2.39 2.33 2dioA1 GLN 17 HE21 -0.08 0.48 0.08 -0.04 6.97 7.40 2dioA1 GLN 17 HE22 -0.06 0.02 -0.07 -0.04 7.69 7.53 2dioA1 GLU 18 H -0.01 0.14 0.08 -0.55 8.60 8.27 2dioA1 GLU 18 HA -0.10 0.38 1.14 -0.75 4.29 4.96 2dioA1 GLU 18 HB2 -0.23 0.04 0.05 -0.04 2.09 1.91 2dioA1 GLU 18 HB3 0.03 -0.04 0.02 -0.04 1.99 1.96 2dioA1 GLU 18 HG2 0.00 -0.01 0.06 -0.04 2.34 2.35 2dioA1 GLU 18 HG3 -0.06 0.01 -0.13 -0.04 2.34 2.11 2dioA1 LEU 19 H -0.11 0.57 0.37 -0.55 8.37 8.65 2dioA1 LEU 19 HA -0.04 0.18 0.90 -0.75 4.35 4.64 2dioA1 LEU 19 HB2 -0.10 0.04 -0.11 -0.04 1.64 1.43 2dioA1 LEU 19 HB3 -0.11 -0.07 0.14 -0.04 1.64 1.56 2dioA1 LEU 19 HG -0.06 -0.02 -0.28 -0.04 1.64 1.24 2dioA1 LEU 19 HD13 -0.04 -0.01 0.03 -0.04 0.93 0.88 2dioA1 LEU 19 HD23 -0.54 -0.02 -0.11 -0.04 0.89 0.18 2dioA1 SER 20 H -0.00 0.25 0.23 -0.55 8.46 8.39 2dioA1 SER 20 HA -0.25 0.41 1.18 -0.75 4.49 5.08 2dioA1 SER 20 HB2 0.06 -0.04 0.15 -0.04 3.95 4.08 2dioA1 SER 20 HB3 -0.31 0.05 0.09 -0.04 3.93 3.72 2dioA1 VAL 21 H -0.25 0.50 0.39 -0.55 8.24 8.33 2dioA1 VAL 21 HA 0.18 0.10 0.60 -0.75 4.13 4.26 2dioA1 VAL 21 HB 0.18 0.07 -0.04 -0.04 2.12 2.30 2dioA1 VAL 21 HG13 0.25 -0.02 -0.22 -0.04 0.97 0.95 2dioA1 VAL 21 HG23 0.22 -0.03 -0.15 -0.04 0.95 0.94 2dioA1 TYR 22 H 0.41 0.49 0.12 -0.55 8.29 8.77 2dioA1 TYR 22 HA 0.32 0.27 1.09 -0.75 4.56 5.48 2dioA1 TYR 22 HB2 0.24 -0.05 0.08 -0.04 3.06 3.29 2dioA1 TYR 22 HB3 0.20 0.03 -0.10 -0.04 2.98 3.07 2dioA1 TYR 22 HD2 0.21 0.07 -0.10 -0.04 7.15 7.29 2dioA1 TYR 22 HE2 0.04 0.09 -0.05 -0.04 6.85 6.89 2dioA1 GLU 23 H 0.37 0.57 0.23 -0.55 8.60 9.23 2dioA1 GLU 23 HA 0.24 0.33 1.02 -0.75 4.29 5.12 2dioA1 GLU 23 HB2 0.40 -0.04 -0.08 -0.04 2.09 2.33 2dioA1 GLU 23 HB3 0.37 -0.06 0.05 -0.04 1.99 2.31 2dioA1 GLU 23 HG2 0.12 0.01 -0.36 -0.04 2.34 2.07 2dioA1 GLU 23 HG3 0.11 0.02 -0.14 -0.04 2.34 2.29 2dioA1 ILE 24 H 0.21 0.66 0.24 -0.55 8.25 8.80 2dioA1 ILE 24 HA 0.13 0.40 1.08 -0.75 4.18 5.03 2dioA1 ILE 24 HB 0.29 -0.10 0.05 -0.04 1.89 2.10 2dioA1 ILE 24 HG12 0.34 -0.09 -0.43 -0.04 1.49 1.26 2dioA1 ILE 24 HG13 0.05 -0.01 -0.12 -0.04 1.21 1.08 2dioA1 ILE 24 HG23 0.06 0.02 -0.15 -0.04 0.93 0.81 2dioA1 ILE 24 HD13 0.09 0.04 -0.13 -0.04 0.88 0.84 2dioA1 ASN 25 H 0.05 0.59 0.27 -0.55 8.53 8.90 2dioA1 ASN 25 HA 0.04 -0.02 1.00 -0.75 4.76 5.02 2dioA1 ASN 25 HB2 -0.00 0.05 0.11 -0.04 2.88 3.00 2dioA1 ASN 25 HB3 -0.00 0.03 0.23 -0.04 2.79 3.01 2dioA1 ASN 25 HD21 -0.01 0.36 0.05 -0.04 7.03 7.39 2dioA1 ASN 25 HD22 -0.03 0.02 -0.03 -0.04 7.74 7.65 2dioA1 GLU 26 H 0.04 0.13 0.21 -0.55 8.60 8.43 2dioA1 GLU 26 HA 0.02 0.25 0.64 -0.75 4.29 4.45 2dioA1 GLU 26 HB2 0.05 -0.03 0.12 -0.04 2.09 2.18 2dioA1 GLU 26 HB3 0.03 0.05 0.16 -0.04 1.99 2.19 2dioA1 GLU 26 HG2 0.04 0.07 -0.06 -0.04 2.34 2.35 2dioA1 GLU 26 HG3 0.10 -0.03 -0.24 -0.04 2.34 2.13 2dioA1 LEU 27 H 0.00 0.03 -0.15 -0.55 8.37 7.71 2dioA1 LEU 27 HA -0.02 0.10 0.31 -0.75 4.35 3.98 2dioA1 LEU 27 HB2 -0.01 0.13 -0.43 -0.04 1.64 1.28 2dioA1 LEU 27 HB3 -0.03 -0.01 0.19 -0.04 1.64 1.76 2dioA1 LEU 27 HG -0.02 0.00 -0.02 -0.04 1.64 1.57 2dioA1 LEU 27 HD13 -0.02 0.02 0.04 -0.04 0.93 0.93 2dioA1 LEU 27 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.76 2dioA1 ASP 28 H -0.02 0.00 -0.25 -0.55 8.40 7.59 2dioA1 ASP 28 HA -0.11 0.21 0.75 -0.75 4.63 4.73 2dioA1 ASP 28 HB2 -0.04 0.01 0.15 -0.04 2.71 2.79 2dioA1 ASP 28 HB3 -0.03 0.12 -0.07 -0.04 2.70 2.68 2dioA1 ARG 29 H -0.06 0.02 -0.12 -0.55 8.46 7.74 2dioA1 ARG 29 HA 0.00 0.28 0.89 -0.75 4.34 4.76 2dioA1 ARG 29 HB2 0.01 0.02 0.11 -0.04 1.90 2.00 2dioA1 ARG 29 HB3 0.03 0.05 0.16 -0.04 1.80 2.00 2dioA1 ARG 29 HG2 0.01 0.13 -0.08 -0.04 1.67 1.69 2dioA1 ARG 29 HG3 -0.00 -0.20 -0.34 -0.04 1.67 1.09 2dioA1 ARG 29 HD2 0.00 0.03 -0.09 -0.04 3.22 3.12 2dioA1 ARG 29 HD3 0.01 -0.10 -0.11 -0.04 3.22 2.98 2dioA1 HIS 30 H -0.25 0.14 -0.13 -0.55 8.41 7.62 2dioA1 HIS 30 HA 0.00 0.05 0.22 -0.75 4.63 4.15 2dioA1 HIS 30 HB2 -0.01 0.22 -0.12 -0.04 3.26 3.32 2dioA1 HIS 30 HB3 0.00 -0.02 0.13 -0.04 3.20 3.27 2dioA1 HIS 30 HD2 -0.01 0.04 -0.26 -0.04 6.97 6.70 2dioA1 HIS 30 HE1 -0.00 -0.01 -0.03 -0.04 7.75 7.66 2dioA1 SER 31 H 0.02 -0.05 -0.30 -0.55 8.46 7.58 2dioA1 SER 31 HA 0.06 0.11 0.59 -0.75 4.49 4.49 2dioA1 SER 31 HB2 0.05 0.20 -0.15 -0.04 3.95 4.01 2dioA1 SER 31 HB3 0.04 -0.01 -0.00 -0.04 3.93 3.92 2dioA1 PRO 32 HA 0.07 0.05 0.41 -0.51 4.44 4.47 2dioA1 PRO 32 HB2 0.06 0.06 -0.13 -0.04 2.28 2.23 2dioA1 PRO 32 HB3 -0.00 -0.02 0.02 -0.04 2.02 1.98 2dioA1 PRO 32 HG2 0.05 0.02 -0.01 -0.04 2.03 2.05 2dioA1 PRO 32 HG3 0.01 0.02 0.02 -0.04 2.03 2.04 2dioA1 PRO 32 HD2 0.01 0.10 0.19 -0.04 3.68 3.94 2dioA1 PRO 32 HD3 -0.02 0.07 0.26 -0.04 3.65 3.93 2dioA1 LYS 33 H 0.08 0.52 0.24 -0.55 8.42 8.71 2dioA1 LYS 33 HA 0.06 0.15 0.89 -0.75 4.32 4.67 2dioA1 LYS 33 HB2 0.05 0.14 0.13 -0.04 1.87 2.15 2dioA1 LYS 33 HB3 0.05 -0.02 0.22 -0.04 1.79 2.00 2dioA1 LYS 33 HG2 0.03 -0.05 0.00 -0.04 1.46 1.41 2dioA1 LYS 33 HG3 0.05 -0.03 -0.22 -0.04 1.46 1.21 2dioA1 LYS 33 HD2 0.05 -0.01 0.09 -0.04 1.69 1.77 2dioA1 LYS 33 HD3 0.04 0.05 0.07 -0.04 1.68 1.80 2dioA1 LYS 33 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.93 2dioA1 LYS 33 HE3 0.03 0.01 -0.05 -0.04 2.99 2.93 2dioA1 ILE 34 H 0.07 0.20 0.08 -0.55 8.25 8.05 2dioA1 ILE 34 HA 0.16 0.20 0.79 -0.75 4.18 4.57 2dioA1 ILE 34 HB 0.09 -0.01 0.13 -0.04 1.89 2.06 2dioA1 ILE 34 HG12 0.30 0.00 -0.12 -0.04 1.49 1.64 2dioA1 ILE 34 HG13 0.14 -0.03 -0.24 -0.04 1.21 1.04 2dioA1 ILE 34 HG23 0.17 -0.02 -0.19 -0.04 0.93 0.86 2dioA1 ILE 34 HD13 0.16 0.00 -0.04 -0.04 0.88 0.96 2dioA1 LEU 35 H 0.12 0.74 0.39 -0.55 8.37 9.07 2dioA1 LEU 35 HA 0.06 0.11 0.83 -0.75 4.35 4.60 2dioA1 LEU 35 HB2 0.09 0.04 0.36 -0.04 1.64 2.09 2dioA1 LEU 35 HB3 0.07 -0.01 0.07 -0.04 1.64 1.73 2dioA1 LEU 35 HG 0.05 -0.01 0.03 -0.04 1.64 1.66 2dioA1 LEU 35 HD13 0.04 -0.00 -0.18 -0.04 0.93 0.75 2dioA1 LEU 35 HD23 0.05 0.00 0.01 -0.04 0.89 0.91 2dioA1 LYS 36 H 0.04 0.25 0.07 -0.55 8.42 8.22 2dioA1 LYS 36 HA 0.07 -0.01 0.52 -0.75 4.32 4.15 2dioA1 LYS 36 HB2 -0.00 0.01 -0.05 -0.04 1.87 1.80 2dioA1 LYS 36 HB3 -0.00 0.02 0.16 -0.04 1.79 1.92 2dioA1 LYS 36 HG2 -0.07 0.03 -0.04 -0.04 1.46 1.34 2dioA1 LYS 36 HG3 -0.04 0.00 -0.16 -0.04 1.46 1.22 2dioA1 LYS 36 HD2 -0.04 -0.12 -0.04 -0.04 1.69 1.45 2dioA1 LYS 36 HD3 -0.17 -0.00 -0.04 -0.04 1.68 1.43 2dioA1 LYS 36 HE2 -0.37 0.03 -0.14 -0.04 2.99 2.47 2dioA1 LYS 36 HE3 -0.20 0.11 -0.04 -0.04 2.99 2.82 2dioA1 ASN 37 H 0.07 0.07 0.09 -0.55 8.53 8.21 2dioA1 ASN 37 HA 0.03 0.23 0.86 -0.75 4.76 5.13 2dioA1 ASN 37 HB2 0.07 0.05 -0.19 -0.04 2.88 2.77 2dioA1 ASN 37 HB3 0.05 -0.04 0.04 -0.04 2.79 2.80 2dioA1 ASN 37 HD21 0.06 -0.10 -0.07 -0.04 7.03 6.88 2dioA1 ASN 37 HD22 0.07 0.61 0.11 -0.04 7.74 8.49 2dioA1 ALA 38 H 0.04 -0.06 -0.02 -0.55 8.40 7.81 2dioA1 ALA 38 HA 0.13 0.18 0.32 -0.75 4.34 4.22 2dioA1 ALA 38 HB3 -0.02 0.02 -0.07 -0.04 1.41 1.30 2dioA1 PHE 39 H 0.39 0.15 0.16 -0.55 8.34 8.48 2dioA1 PHE 39 HA 0.00 0.10 0.48 -0.75 4.62 4.46 2dioA1 PHE 39 HB2 0.01 0.00 0.10 -0.04 3.15 3.22 2dioA1 PHE 39 HB3 0.01 0.02 0.15 -0.04 3.06 3.20 2dioA1 PHE 39 HD2 0.01 0.03 -0.02 -0.04 7.28 7.26 2dioA1 PHE 39 HE2 0.01 -0.06 0.03 -0.04 7.38 7.32 2dioA1 PHE 39 HZ 0.02 0.00 0.04 -0.04 7.32 7.34 2dioA1 SER 40 H -0.64 0.01 -0.58 -0.55 8.46 6.71 2dioA1 SER 40 HA -0.42 0.16 0.73 -0.75 4.49 4.20 2dioA1 SER 40 HB2 -0.46 0.00 -0.13 -0.04 3.95 3.32 2dioA1 SER 40 HB3 -1.21 -0.01 -0.07 -0.04 3.93 2.59 2dioA1 LEU 41 H -0.20 0.11 0.03 -0.55 8.37 7.77 2dioA1 LEU 41 HA -0.15 0.17 0.43 -0.75 4.35 4.04 2dioA1 LEU 41 HB2 -0.13 -0.01 0.09 -0.04 1.64 1.55 2dioA1 LEU 41 HB3 -0.12 0.03 0.07 -0.04 1.64 1.58 2dioA1 LEU 41 HG -0.09 -0.02 0.02 -0.04 1.64 1.51 2dioA1 LEU 41 HD13 -0.06 -0.00 0.01 -0.04 0.93 0.84 2dioA1 LEU 41 HD23 -0.07 0.02 -0.04 -0.04 0.89 0.75 2dioA1 PHE 43 HA -0.06 -0.03 0.12 -0.75 4.62 3.89 2dioA1 PHE 43 HB2 -0.02 -0.04 -0.03 -0.04 3.15 3.02 2dioA1 PHE 43 HB3 -0.09 -0.04 -0.18 -0.04 3.06 2.70 2dioA1 PHE 43 HD2 0.06 -0.04 -0.04 -0.04 7.28 7.23 2dioA1 PHE 43 HE2 0.17 0.02 -0.08 -0.04 7.38 7.45 2dioA1 PHE 43 HZ 0.16 0.03 -0.07 -0.04 7.32 7.41 2dioA1 GLY 44 H 0.13 0.23 0.09 -0.55 8.43 8.33 2dioA1 GLY 44 HA2 0.13 0.02 0.37 -0.51 4.01 4.02 2dioA1 GLY 44 HA3 0.05 0.02 0.30 -0.51 4.01 3.87 2dioA1 LEU 45 H 0.23 0.14 0.06 -0.55 8.37 8.25 2dioA1 LEU 45 HA 0.10 0.33 0.45 -0.75 4.35 4.48 2dioA1 LEU 45 HB2 0.10 0.20 0.21 -0.04 1.64 2.11 2dioA1 LEU 45 HB3 0.13 -0.08 0.15 -0.04 1.64 1.80 2dioA1 LEU 45 HG 0.07 -0.02 -0.07 -0.04 1.64 1.58 2dioA1 LEU 45 HD13 0.06 0.07 0.16 -0.04 0.93 1.18 2dioA1 LEU 45 HD23 0.04 -0.01 0.04 -0.04 0.89 0.92 2dioA1 GLY 46 H 0.10 0.26 0.17 -0.55 8.43 8.40 2dioA1 GLY 46 HA2 0.08 0.01 0.38 -0.51 4.01 3.98 2dioA1 GLY 46 HA3 0.11 0.16 0.72 -0.51 4.01 4.49 2dioA1 ASP 47 H 0.12 0.52 0.01 -0.55 8.40 8.51 2dioA1 ASP 47 HA 0.13 0.18 0.76 -0.75 4.63 4.95 2dioA1 ASP 47 HB2 0.25 -0.00 0.17 -0.04 2.71 3.09 2dioA1 ASP 47 HB3 0.34 0.09 0.07 -0.04 2.70 3.16 2dioA1 LEU 48 H 0.15 0.59 0.47 -0.55 8.37 9.03 2dioA1 LEU 48 HA 0.16 0.17 1.08 -0.75 4.35 5.01 2dioA1 LEU 48 HB2 0.09 -0.02 0.17 -0.04 1.64 1.84 2dioA1 LEU 48 HB3 0.10 -0.02 0.07 -0.04 1.64 1.74 2dioA1 LEU 48 HG 0.10 0.10 -0.28 -0.04 1.64 1.51 2dioA1 LEU 48 HD13 0.06 -0.01 -0.00 -0.04 0.93 0.94 2dioA1 LEU 48 HD23 0.10 0.00 0.01 -0.04 0.89 0.96 2dioA1 VAL 49 H 0.13 0.57 0.25 -0.55 8.24 8.65 2dioA1 VAL 49 HA 0.12 0.43 1.26 -0.75 4.13 5.18 2dioA1 VAL 49 HB -0.05 -0.12 0.17 -0.04 2.12 2.08 2dioA1 VAL 49 HG13 0.04 0.02 -0.15 -0.04 0.97 0.84 2dioA1 VAL 49 HG23 0.22 -0.01 -0.26 -0.04 0.95 0.87 2dioA1 PRO 50 HA 0.04 0.18 0.90 -0.51 4.44 5.06 2dioA1 PRO 50 HB2 0.01 0.02 0.07 -0.04 2.28 2.34 2dioA1 PRO 50 HB3 -0.01 0.03 0.17 -0.04 2.02 2.18 2dioA1 PRO 50 HG2 0.04 0.04 0.10 -0.04 2.03 2.17 2dioA1 PRO 50 HG3 0.04 -0.00 0.08 -0.04 2.03 2.11 2dioA1 PRO 50 HD2 0.08 0.48 0.33 -0.04 3.68 4.53 2dioA1 PRO 50 HD3 0.08 0.00 -0.13 -0.04 3.65 3.56 2dioA1 PHE 51 H -0.26 0.60 0.40 -0.55 8.34 8.53 2dioA1 PHE 51 HA -0.06 0.11 0.71 -0.75 4.62 4.62 2dioA1 PHE 51 HB2 -0.13 -0.05 -0.05 -0.04 3.15 2.88 2dioA1 PHE 51 HB3 -0.14 0.10 -0.33 -0.04 3.06 2.65 2dioA1 PHE 51 HD2 -0.21 0.08 -0.25 -0.04 7.28 6.87 2dioA1 PHE 51 HE2 -0.43 -0.03 -0.40 -0.04 7.38 6.47 2dioA1 PHE 51 HZ -1.80 -0.01 -0.34 -0.04 7.32 5.13 2dioA1 THR 52 H 0.09 0.22 0.06 -0.55 8.28 8.09 2dioA1 THR 52 HA -0.17 0.13 0.45 -0.75 4.39 4.05 2dioA1 THR 52 HB -0.16 0.02 0.16 -0.04 4.32 4.30 2dioA1 THR 52 HG23 -0.02 -0.03 -0.04 -0.04 1.22 1.08 2dioA1 ASN 53 H 0.02 0.13 0.15 -0.55 8.53 8.29 2dioA1 ASN 53 HA 0.04 0.13 0.90 -0.75 4.76 5.07 2dioA1 ASN 53 HB2 0.07 -0.05 -0.08 -0.04 2.88 2.78 2dioA1 ASN 53 HB3 0.07 0.15 -0.20 -0.04 2.79 2.76 2dioA1 ASN 53 HD21 -0.07 0.05 -0.19 -0.04 7.03 6.78 2dioA1 ASN 53 HD22 0.02 -0.02 -0.21 -0.04 7.74 7.49 2dioA1 LYS 54 H 0.05 0.47 0.38 -0.55 8.42 8.78 2dioA1 LYS 54 HA -0.05 0.26 1.09 -0.75 4.32 4.87 2dioA1 LYS 54 HB2 0.09 0.06 0.25 -0.04 1.87 2.22 2dioA1 LYS 54 HB3 -0.24 0.03 0.17 -0.04 1.79 1.71 2dioA1 LYS 54 HG2 -0.04 0.11 0.12 -0.04 1.46 1.62 2dioA1 LYS 54 HG3 0.01 -0.13 0.09 -0.04 1.46 1.39 2dioA1 LYS 54 HD2 0.09 -0.07 0.07 -0.04 1.69 1.74 2dioA1 LYS 54 HD3 0.03 0.05 0.05 -0.04 1.68 1.77 2dioA1 LYS 54 HE2 0.02 0.06 0.02 -0.04 2.99 3.05 2dioA1 LYS 54 HE3 0.02 -0.07 -0.00 -0.04 2.99 2.90 2dioA1 LEU 55 H -0.19 0.65 0.28 -0.55 8.37 8.56 2dioA1 LEU 55 HA 0.07 0.36 1.09 -0.75 4.35 5.11 2dioA1 LEU 55 HB2 -0.07 -0.08 -0.42 -0.04 1.64 1.03 2dioA1 LEU 55 HB3 -0.17 -0.10 -0.20 -0.04 1.64 1.12 2dioA1 LEU 55 HG -0.04 0.07 -0.19 -0.04 1.64 1.44 2dioA1 LEU 55 HD13 0.18 0.03 -0.27 -0.04 0.93 0.83 2dioA1 LEU 55 HD23 -0.39 0.01 -0.23 -0.04 0.89 0.24 2dioA1 TYR 56 H 0.27 0.71 0.37 -0.55 8.29 9.09 2dioA1 TYR 56 HA 0.07 0.10 1.06 -0.75 4.56 5.05 2dioA1 TYR 56 HB2 0.16 0.03 0.09 -0.04 3.06 3.30 2dioA1 TYR 56 HB3 0.10 -0.03 0.05 -0.04 2.98 3.06 2dioA1 TYR 56 HD2 0.05 0.04 -0.30 -0.04 7.15 6.90 2dioA1 TYR 56 HE2 -0.01 0.02 -0.19 -0.04 6.85 6.62 2dioA1 THR 57 H 0.25 0.54 0.30 -0.55 8.28 8.82 2dioA1 THR 57 HA 0.23 0.17 0.58 -0.75 4.39 4.61 2dioA1 THR 57 HB 0.16 0.01 0.17 -0.04 4.32 4.62 2dioA1 THR 57 HG23 0.17 0.08 0.06 -0.04 1.22 1.49 2dioA1 GLY 58 H 0.19 0.37 0.29 -0.55 8.43 8.73 2dioA1 GLY 58 HA2 0.38 0.03 0.23 -0.51 4.01 4.14 2dioA1 GLY 58 HA3 0.22 0.15 0.29 -0.51 4.01 4.16 2dioA1 ASP 59 H 0.17 0.06 -0.25 -0.55 8.40 7.83 2dioA1 ASP 59 HA 0.14 0.09 0.64 -0.75 4.63 4.75 2dioA1 ASP 59 HB2 0.07 0.04 0.04 -0.04 2.71 2.82 2dioA1 ASP 59 HB3 0.09 0.17 -0.38 -0.04 2.70 2.55 2dioA1 LEU 60 H 0.22 0.39 -0.66 -0.55 8.37 7.76 2dioA1 LEU 60 HA 0.11 0.11 0.21 -0.75 4.35 4.02 2dioA1 LEU 60 HB2 -0.08 0.15 -0.15 -0.04 1.64 1.53 2dioA1 LEU 60 HB3 -0.16 -0.14 0.22 -0.04 1.64 1.52 2dioA1 LEU 60 HG -0.17 0.09 -0.18 -0.04 1.64 1.33 2dioA1 LEU 60 HD13 -0.60 0.03 -0.19 -0.04 0.93 0.13 2dioA1 LEU 60 HD23 -0.43 -0.02 -0.18 -0.04 0.89 0.22 2dioA1 LYS 61 H 0.09 -0.00 -0.44 -0.55 8.42 7.52 2dioA1 LYS 61 HA 0.03 0.07 0.44 -0.75 4.32 4.10 2dioA1 LYS 61 HB2 0.07 -0.04 0.00 -0.04 1.87 1.86 2dioA1 LYS 61 HB3 0.05 0.04 0.02 -0.04 1.79 1.86 2dioA1 LYS 61 HG2 0.02 -0.01 -0.01 -0.04 1.46 1.42 2dioA1 LYS 61 HG3 0.04 0.17 -0.12 -0.04 1.46 1.51 2dioA1 LYS 61 HD2 0.05 -0.04 -0.02 -0.04 1.69 1.64 2dioA1 LYS 61 HD3 0.04 -0.00 -0.01 -0.04 1.68 1.66 2dioA1 LYS 61 HE2 0.03 0.07 -0.00 -0.04 2.99 3.05 2dioA1 LYS 61 HE3 0.03 -0.03 -0.00 -0.04 2.99 2.94 2dioA1 LYS 62 H 0.15 -0.05 -0.08 -0.55 8.42 7.89 2dioA1 LYS 62 HA 0.10 0.43 0.90 -0.75 4.32 4.99 2dioA1 LYS 62 HB2 0.13 -0.10 -0.07 -0.04 1.87 1.78 2dioA1 LYS 62 HB3 0.11 0.06 -0.34 -0.04 1.79 1.57 2dioA1 LYS 62 HG2 0.07 0.16 -0.37 -0.04 1.46 1.28 2dioA1 LYS 62 HG3 0.08 -0.12 -0.38 -0.04 1.46 0.99 2dioA1 LYS 62 HD2 0.10 -0.05 -0.13 -0.04 1.69 1.57 2dioA1 LYS 62 HD3 0.10 0.01 -0.43 -0.04 1.68 1.31 2dioA1 LYS 62 HE2 0.06 0.19 -0.15 -0.04 2.99 3.04 2dioA1 LYS 62 HE3 0.06 -0.01 -0.06 -0.04 2.99 2.94 2dioA1 ARG 63 H 0.03 0.78 0.39 -0.55 8.46 9.11 2dioA1 ARG 63 HA -0.28 0.08 0.85 -0.75 4.34 4.23 2dioA1 ARG 63 HB2 -0.18 0.07 0.15 -0.04 1.90 1.89 2dioA1 ARG 63 HB3 -0.31 0.04 0.31 -0.04 1.80 1.80 2dioA1 ARG 63 HG2 -0.62 0.03 0.00 -0.04 1.67 1.04 2dioA1 ARG 63 HG3 -0.23 -0.09 -0.26 -0.04 1.67 1.05 2dioA1 ARG 63 HD2 -0.65 0.10 0.20 -0.04 3.22 2.84 2dioA1 ARG 63 HD3 -0.58 -0.01 0.05 -0.04 3.22 2.65 2dioA1 VAL 64 H -0.12 0.61 0.48 -0.55 8.24 8.66 2dioA1 VAL 64 HA 0.14 0.11 0.96 -0.75 4.13 4.58 2dioA1 VAL 64 HB 0.19 -0.08 0.07 -0.04 2.12 2.26 2dioA1 VAL 64 HG13 0.23 -0.01 -0.14 -0.04 0.97 1.00 2dioA1 VAL 64 HG23 -0.26 0.04 -0.25 -0.04 0.95 0.44 2dioA1 GLY 65 H -0.12 0.43 0.34 -0.55 8.43 8.54 2dioA1 GLY 65 HA2 0.07 0.18 0.68 -0.51 4.01 4.44 2dioA1 GLY 65 HA3 0.00 0.18 0.37 -0.51 4.01 4.05 2dioA1 ILE 66 H 0.02 0.22 0.32 -0.55 8.25 8.26 2dioA1 ILE 66 HA -0.04 0.18 1.03 -0.75 4.18 4.59 2dioA1 ILE 66 HB -0.03 0.24 0.16 -0.04 1.89 2.21 2dioA1 ILE 66 HG12 -0.03 -0.16 -0.09 -0.04 1.49 1.16 2dioA1 ILE 66 HG13 0.11 -0.06 -0.29 -0.04 1.21 0.93 2dioA1 ILE 66 HG23 -0.02 0.04 -0.24 -0.04 0.93 0.67 2dioA1 ILE 66 HD13 -0.18 0.01 -0.12 -0.04 0.88 0.55 2dioA1 THR 67 H -0.04 0.40 0.21 -0.55 8.28 8.30 2dioA1 THR 67 HA -0.18 0.39 0.90 -0.75 4.39 4.74 2dioA1 THR 67 HB -0.08 -0.01 -0.01 -0.04 4.32 4.18 2dioA1 THR 67 HG23 -0.47 0.00 -0.14 -0.04 1.22 0.57 2dioA1 ALA 68 H -0.12 0.37 0.24 -0.55 8.40 8.35 2dioA1 ALA 68 HA -0.37 0.31 0.87 -0.75 4.34 4.40 2dioA1 ALA 68 HB3 -0.03 0.01 -0.05 -0.04 1.41 1.30 2dioA1 GLY 69 H -0.70 0.63 0.37 -0.55 8.43 8.18 2dioA1 GLY 69 HA2 -0.14 0.03 0.45 -0.51 4.01 3.85 2dioA1 GLY 69 HA3 -0.15 0.11 0.80 -0.51 4.01 4.27 2dioA1 LEU 70 H 0.08 0.64 0.33 -0.55 8.37 8.88 2dioA1 LEU 70 HA 0.11 0.17 1.00 -0.75 4.35 4.86 2dioA1 LEU 70 HB2 0.03 0.01 -0.14 -0.04 1.64 1.50 2dioA1 LEU 70 HB3 0.08 -0.00 0.14 -0.04 1.64 1.82 2dioA1 LEU 70 HG 0.11 0.00 -0.47 -0.04 1.64 1.24 2dioA1 LEU 70 HD13 0.08 -0.01 -0.15 -0.04 0.93 0.81 2dioA1 LEU 70 HD23 0.07 -0.00 -0.07 -0.04 0.89 0.85 2dioA1 CYS 71 H 0.17 0.65 0.17 -0.55 8.50 8.95 2dioA1 CYS 71 HA 0.10 0.17 0.93 -0.75 4.58 5.03 2dioA1 CYS 71 HB2 -0.28 0.10 0.14 -0.04 2.97 2.89 2dioA1 CYS 71 HB3 -0.31 -0.02 -0.13 -0.04 2.97 2.47 2dioA1 VAL 72 H 0.19 0.84 0.30 -0.55 8.24 9.02 2dioA1 VAL 72 HA 0.16 0.15 0.94 -0.75 4.13 4.64 2dioA1 VAL 72 HB 0.13 -0.02 0.23 -0.04 2.12 2.42 2dioA1 VAL 72 HG13 0.09 0.02 -0.08 -0.04 0.97 0.97 2dioA1 VAL 72 HG23 0.11 0.01 -0.05 -0.04 0.95 0.97 2dioA1 VAL 73 H 0.16 0.62 0.22 -0.55 8.24 8.69 2dioA1 VAL 73 HA -0.24 0.02 0.47 -0.75 4.13 3.63 2dioA1 VAL 73 HB 0.06 0.09 0.11 -0.04 2.12 2.34 2dioA1 VAL 73 HG13 -0.12 -0.05 -0.46 -0.04 0.97 0.29 2dioA1 VAL 73 HG23 -0.16 -0.00 -0.14 -0.04 0.95 0.61 2dioA1 ILE 74 H -0.13 0.70 0.43 -0.55 8.25 8.70 2dioA1 ILE 74 HA 0.03 0.10 0.78 -0.75 4.18 4.35 2dioA1 ILE 74 HB -0.01 0.03 0.03 -0.04 1.89 1.90 2dioA1 ILE 74 HG12 0.06 0.02 -0.12 -0.04 1.49 1.40 2dioA1 ILE 74 HG13 0.05 -0.02 -0.16 -0.04 1.21 1.04 2dioA1 ILE 74 HG23 0.03 -0.01 -0.07 -0.04 0.93 0.83 2dioA1 ILE 74 HD13 0.06 0.02 -0.14 -0.04 0.88 0.77 2dioA1 GLU 75 H -0.07 0.40 0.29 -0.55 8.60 8.68 2dioA1 GLU 75 HA 0.09 -0.00 0.55 -0.75 4.29 4.17 2dioA1 GLU 75 HB2 0.06 0.09 0.15 -0.04 2.09 2.34 2dioA1 GLU 75 HB3 0.04 0.12 -0.27 -0.04 1.99 1.83 2dioA1 GLU 75 HG2 -0.01 -0.17 -0.04 -0.04 2.34 2.08 2dioA1 GLU 75 HG3 -0.01 0.13 -0.37 -0.04 2.34 2.05 2dioA1 HIS 76 H 0.17 0.15 0.21 -0.55 8.41 8.39 2dioA1 HIS 76 HA -0.02 0.11 0.90 -0.75 4.63 4.86 2dioA1 HIS 76 HB2 0.02 0.43 0.22 -0.04 3.26 3.89 2dioA1 HIS 76 HB3 0.03 -0.09 0.16 -0.04 3.20 3.25 2dioA1 HIS 76 HD2 -0.01 -0.07 -0.09 -0.04 6.97 6.76 2dioA1 HIS 76 HE1 0.03 0.00 -0.17 -0.04 7.75 7.57 2dioA1 VAL 77 H -0.58 0.79 0.18 -0.55 8.24 8.09 2dioA1 VAL 77 HA -0.19 0.16 0.74 -0.75 4.13 4.09 2dioA1 VAL 77 HB -0.40 0.00 -0.07 -0.04 2.12 1.62 2dioA1 VAL 77 HG13 -0.31 -0.03 -0.07 -0.04 0.97 0.51 2dioA1 VAL 77 HG23 -0.02 0.01 -0.28 -0.04 0.95 0.62 2dioA1 PRO 78 HA -0.14 0.09 0.44 -0.51 4.44 4.32 2dioA1 PRO 78 HB2 0.01 0.06 0.01 -0.04 2.28 2.32 2dioA1 PRO 78 HB3 0.13 0.06 0.08 -0.04 2.02 2.25 2dioA1 PRO 78 HG2 -0.03 -0.02 0.10 -0.04 2.03 2.04 2dioA1 PRO 78 HG3 0.04 0.08 0.06 -0.04 2.03 2.17 2dioA1 PRO 78 HD2 -0.09 0.13 0.20 -0.04 3.68 3.88 2dioA1 PRO 78 HD3 -0.02 0.20 -0.21 -0.04 3.65 3.58 2dioA1 GLU 79 H -0.13 0.12 -0.14 -0.55 8.60 7.90 2dioA1 GLU 79 HA -0.08 0.12 0.39 -0.75 4.29 3.97 2dioA1 GLU 79 HB2 -0.07 0.04 0.09 -0.04 2.09 2.11 2dioA1 GLU 79 HB3 -0.07 -0.02 0.08 -0.04 1.99 1.94 2dioA1 GLU 79 HG2 -0.18 0.07 -0.30 -0.04 2.34 1.89 2dioA1 GLU 79 HG3 -0.09 0.03 -0.07 -0.04 2.34 2.17 2dioA1 LYS 80 H -0.31 0.20 -0.48 -0.55 8.42 7.27 2dioA1 LYS 80 HA -0.23 0.22 0.80 -0.75 4.32 4.36 2dioA1 LYS 80 HB2 -1.06 -0.02 -0.07 -0.04 1.87 0.68 2dioA1 LYS 80 HB3 -0.93 0.03 0.05 -0.04 1.79 0.89 2dioA1 LYS 80 HG2 -0.37 -0.13 -0.26 -0.04 1.46 0.67 2dioA1 LYS 80 HG3 -0.77 -0.02 -0.10 -0.04 1.46 0.53 2dioA1 LYS 80 HD2 -0.19 0.04 -0.04 -0.04 1.69 1.47 2dioA1 LYS 80 HD3 -0.18 0.12 -0.14 -0.04 1.68 1.44 2dioA1 LYS 80 HE2 -0.08 -0.02 -0.09 -0.04 2.99 2.76 2dioA1 LYS 80 HE3 -0.07 -0.03 -0.08 -0.04 2.99 2.77 2dioA1 LYS 81 H -0.18 0.32 -0.25 -0.55 8.42 7.76 2dioA1 LYS 81 HA -0.05 0.01 0.34 -0.75 4.32 3.86 2dioA1 LYS 81 HB2 -0.05 -0.01 -0.35 -0.04 1.87 1.42 2dioA1 LYS 81 HB3 -0.02 0.01 0.26 -0.04 1.79 2.00 2dioA1 LYS 81 HG2 0.01 -0.02 0.02 -0.04 1.46 1.42 2dioA1 LYS 81 HG3 0.03 -0.03 0.06 -0.04 1.46 1.48 2dioA1 LYS 81 HD2 0.02 -0.05 0.04 -0.04 1.69 1.66 2dioA1 LYS 81 HD3 -0.03 0.16 0.07 -0.04 1.68 1.84 2dioA1 LYS 81 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 2dioA1 LYS 81 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.91 2dioA1 GLY 82 H -0.33 0.37 -0.06 -0.55 8.43 7.86 2dioA1 GLY 82 HA2 0.02 0.13 0.43 -0.51 4.01 4.08 2dioA1 GLY 82 HA3 0.04 0.03 0.25 -0.51 4.01 3.82 2dioA1 GLU 83 H -0.00 0.12 0.22 -0.55 8.60 8.39 2dioA1 GLU 83 HA -0.09 0.19 1.06 -0.75 4.29 4.69 2dioA1 GLU 83 HB2 -0.51 -0.05 -0.08 -0.04 2.09 1.41 2dioA1 GLU 83 HB3 -0.49 0.09 0.01 -0.04 1.99 1.56 2dioA1 GLU 83 HG2 0.08 -0.06 -0.01 -0.04 2.34 2.31 2dioA1 GLU 83 HG3 -0.13 0.06 -0.08 -0.04 2.34 2.14 2dioA1 ARG 84 H -0.14 0.62 0.31 -0.55 8.46 8.70 2dioA1 ARG 84 HA -0.11 0.18 0.96 -0.75 4.34 4.61 2dioA1 ARG 84 HB2 0.02 0.01 0.06 -0.04 1.90 1.96 2dioA1 ARG 84 HB3 -0.03 -0.05 0.16 -0.04 1.80 1.84 2dioA1 ARG 84 HG2 -0.00 -0.08 -0.46 -0.04 1.67 1.09 2dioA1 ARG 84 HG3 0.00 0.09 -0.06 -0.04 1.67 1.66 2dioA1 ARG 84 HD2 0.02 -0.03 -0.07 -0.04 3.22 3.09 2dioA1 ARG 84 HD3 0.03 0.01 -0.10 -0.04 3.22 3.12 2dioA1 PHE 85 H 0.06 0.79 0.31 -0.55 8.34 8.95 2dioA1 PHE 85 HA -0.01 0.18 0.99 -0.75 4.62 5.04 2dioA1 PHE 85 HB2 0.09 0.05 0.07 -0.04 3.15 3.32 2dioA1 PHE 85 HB3 0.07 -0.02 -0.12 -0.04 3.06 2.96 2dioA1 PHE 85 HD2 -0.20 0.04 -0.36 -0.04 7.28 6.71 2dioA1 PHE 85 HE2 -0.22 0.01 -0.17 -0.04 7.38 6.97 2dioA1 PHE 85 HZ -0.73 0.04 -0.13 -0.04 7.32 6.46 2dioA1 GLU 86 H 0.20 0.75 0.32 -0.55 8.60 9.33 2dioA1 GLU 86 HA 0.15 0.17 0.80 -0.75 4.29 4.66 2dioA1 GLU 86 HB2 0.10 -0.00 0.06 -0.04 2.09 2.21 2dioA1 GLU 86 HB3 0.12 -0.01 0.19 -0.04 1.99 2.25 2dioA1 GLU 86 HG2 0.09 -0.00 -0.03 -0.04 2.34 2.36 2dioA1 GLU 86 HG3 0.12 0.01 -0.19 -0.04 2.34 2.24 2dioA1 ALA 87 H 0.20 0.74 0.31 -0.55 8.40 9.10 2dioA1 ALA 87 HA 0.19 0.31 1.04 -0.75 4.34 5.13 2dioA1 ALA 87 HB3 0.25 -0.01 -0.16 -0.04 1.41 1.45 2dioA1 THR 88 H 0.26 0.63 0.34 -0.55 8.28 8.96 2dioA1 THR 88 HA 0.19 0.24 1.08 -0.75 4.39 5.14 2dioA1 THR 88 HB 0.13 -0.03 0.24 -0.04 4.32 4.61 2dioA1 THR 88 HG23 0.09 0.01 -0.03 -0.04 1.22 1.24 2dioA1 TYR 89 H 0.12 0.49 0.29 -0.55 8.29 8.64 2dioA1 TYR 89 HA -0.05 0.18 0.88 -0.75 4.56 4.81 2dioA1 TYR 89 HB2 -0.22 0.04 -0.18 -0.04 3.06 2.66 2dioA1 TYR 89 HB3 -0.03 -0.04 -0.40 -0.04 2.98 2.47 2dioA1 TYR 89 HD2 -0.11 -0.06 -0.40 -0.04 7.15 6.54 2dioA1 TYR 89 HE2 -0.17 0.01 -0.29 -0.04 6.85 6.37 2dioA1 SER 90 H 0.02 0.62 0.39 -0.55 8.46 8.94 2dioA1 SER 90 HA -0.00 0.26 1.13 -0.75 4.49 5.13 2dioA1 SER 90 HB2 -0.10 0.00 0.05 -0.04 3.95 3.87 2dioA1 SER 90 HB3 -0.57 0.01 -0.02 -0.04 3.93 3.32 2dioA1 PHE 91 H 0.04 0.69 0.36 -0.55 8.34 8.89 2dioA1 PHE 91 HA -0.14 0.20 0.93 -0.75 4.62 4.85 2dioA1 PHE 91 HB2 -0.15 -0.09 0.16 -0.04 3.15 3.03 2dioA1 PHE 91 HB3 -0.30 0.05 -0.11 -0.04 3.06 2.65 2dioA1 PHE 91 HD2 -0.17 0.05 -0.20 -0.04 7.28 6.92 2dioA1 PHE 91 HE2 -0.85 0.00 -0.26 -0.04 7.38 6.23 2dioA1 PHE 91 HZ -0.90 -0.00 -0.25 -0.04 7.32 6.13 2dioA1 TYR 92 H -0.01 0.81 0.35 -0.55 8.29 8.89 2dioA1 TYR 92 HA 0.17 0.17 0.80 -0.75 4.56 4.95 2dioA1 TYR 92 HB2 -0.05 -0.07 0.21 -0.04 3.06 3.10 2dioA1 TYR 92 HB3 0.02 -0.02 0.08 -0.04 2.98 3.02 2dioA1 TYR 92 HD2 -0.01 0.09 -0.16 -0.04 7.15 7.02 2dioA1 TYR 92 HE2 -0.19 0.01 -0.13 -0.04 6.85 6.50 2dioA1 PHE 93 H 0.48 0.74 0.26 -0.55 8.34 9.27 2dioA1 PHE 93 HA 0.20 0.18 0.81 -0.75 4.62 5.06 2dioA1 PHE 93 HB2 0.42 0.06 0.02 -0.04 3.15 3.61 2dioA1 PHE 93 HB3 0.38 -0.07 0.12 -0.04 3.06 3.45 2dioA1 PHE 93 HD2 0.03 0.04 -0.14 -0.04 7.28 7.17 2dioA1 PHE 93 HE2 -0.27 0.00 -0.16 -0.04 7.38 6.91 2dioA1 PHE 93 HZ -0.43 -0.00 -0.19 -0.04 7.32 6.66 2dioA1 GLY 94 H 0.19 0.03 -0.02 -0.55 8.43 8.08 2dioA1 GLY 94 HA2 0.07 0.23 0.35 -0.51 4.01 4.14 2dioA1 GLY 94 HA3 0.09 0.07 0.22 -0.51 4.01 3.89 2dioA1 ASP 95 H -0.08 0.28 0.18 -0.55 8.40 8.24 2dioA1 ASP 95 HA 0.01 0.09 0.41 -0.75 4.63 4.38 2dioA1 ASP 95 HB2 -0.20 0.01 0.09 -0.04 2.71 2.58 2dioA1 ASP 95 HB3 -0.09 -0.02 0.11 -0.04 2.70 2.66 2dioA1 TYR 96 H -0.00 0.37 -0.11 -0.55 8.29 8.01 2dioA1 TYR 96 HA -0.03 0.03 0.57 -0.75 4.56 4.37 2dioA1 TYR 96 HB2 0.18 0.21 0.11 -0.04 3.06 3.52 2dioA1 TYR 96 HB3 -0.19 -0.09 0.05 -0.04 2.98 2.71 2dioA1 TYR 96 HD2 0.05 0.08 0.06 -0.04 7.15 7.29 2dioA1 TYR 96 HE2 0.03 -0.01 0.00 -0.04 6.85 6.83 2dioA1 GLY 97 H 0.29 0.38 -0.35 -0.55 8.43 8.20 2dioA1 GLY 97 HA2 0.25 0.01 0.17 -0.51 4.01 3.93 2dioA1 GLY 97 HA3 0.24 0.23 0.92 -0.51 4.01 4.90 2dioA1 HIS 98 H 0.18 0.25 0.23 -0.55 8.41 8.53 2dioA1 HIS 98 HA 0.09 0.28 0.95 -0.75 4.63 5.19 2dioA1 HIS 98 HB2 -0.73 0.12 -0.03 -0.04 3.26 2.58 2dioA1 HIS 98 HB3 -0.16 -0.06 -0.23 -0.04 3.20 2.71 2dioA1 HIS 98 HD2 -0.23 0.16 -0.55 -0.04 6.97 6.31 2dioA1 HIS 98 HE1 0.05 0.02 -0.18 -0.04 7.75 7.60 2dioA1 LEU 99 H -0.12 0.54 0.36 -0.55 8.37 8.60 2dioA1 LEU 99 HA -0.37 0.23 0.97 -0.75 4.35 4.43 2dioA1 LEU 99 HB2 -0.56 -0.05 0.11 -0.04 1.64 1.10 2dioA1 LEU 99 HB3 -0.43 0.06 0.02 -0.04 1.64 1.25 2dioA1 LEU 99 HG -1.80 -0.05 -0.21 -0.04 1.64 -0.46 2dioA1 LEU 99 HD13 -1.64 -0.00 -0.10 -0.04 0.93 -0.85 2dioA1 LEU 99 HD23 -0.41 0.03 0.01 -0.04 0.89 0.48 2dioA1 SER 100 H -0.10 0.69 0.30 -0.55 8.46 8.81 2dioA1 SER 100 HA 0.06 0.24 1.01 -0.75 4.49 5.05 2dioA1 SER 100 HB2 0.06 -0.02 -0.05 -0.04 3.95 3.89 2dioA1 SER 100 HB3 0.07 0.04 0.02 -0.04 3.93 4.03 2dioA1 VAL 101 H -0.02 0.60 0.39 -0.55 8.24 8.66 2dioA1 VAL 101 HA 0.02 0.26 1.18 -0.75 4.13 4.83 2dioA1 VAL 101 HB -0.02 0.01 -0.03 -0.04 2.12 2.03 2dioA1 VAL 101 HG13 0.02 -0.02 -0.36 -0.04 0.97 0.57 2dioA1 VAL 101 HG23 -0.41 0.01 -0.28 -0.04 0.95 0.24 2dioA1 GLN 102 H 0.05 0.52 0.32 -0.55 8.47 8.81 2dioA1 GLN 102 HA 0.12 0.00 0.94 -0.75 4.36 4.67 2dioA1 GLN 102 HB2 0.08 0.03 -0.02 -0.04 2.15 2.20 2dioA1 GLN 102 HB3 0.07 0.00 0.07 -0.04 2.02 2.12 2dioA1 GLN 102 HG2 0.07 -0.03 -0.02 -0.04 2.40 2.37 2dioA1 GLN 102 HG3 0.09 -0.00 -0.14 -0.04 2.39 2.29 2dioA1 GLN 102 HE21 0.10 -0.02 -0.14 -0.04 6.97 6.88 2dioA1 GLN 102 HE22 0.10 -0.05 -0.05 -0.04 7.69 7.65 2dioA1 GLY 103 H 0.15 0.53 0.36 -0.55 8.43 8.93 2dioA1 GLY 103 HA2 0.10 0.05 0.40 -0.51 4.01 4.05 2dioA1 GLY 103 HA3 0.12 0.14 0.83 -0.51 4.01 4.59 2dioA1 PRO 104 HA 0.13 0.24 0.69 -0.51 4.44 5.00 2dioA1 PRO 104 HB2 0.04 0.02 -0.03 -0.04 2.28 2.27 2dioA1 PRO 104 HB3 0.07 0.01 0.11 -0.04 2.02 2.16 2dioA1 PRO 104 HG2 0.09 -0.02 0.15 -0.04 2.03 2.20 2dioA1 PRO 104 HG3 0.08 0.03 0.16 -0.04 2.03 2.26 2dioA1 PRO 104 HD2 0.12 0.25 0.32 -0.04 3.68 4.33 2dioA1 PRO 104 HD3 0.09 0.08 0.31 -0.04 3.65 4.09 2dioA1 TYR 105 H 0.20 0.64 0.23 -0.55 8.29 8.81 2dioA1 TYR 105 HA 0.02 0.19 0.76 -0.75 4.56 4.77 2dioA1 TYR 105 HB2 0.02 0.03 -0.13 -0.04 3.06 2.94 2dioA1 TYR 105 HB3 0.02 -0.08 -0.02 -0.04 2.98 2.86 2dioA1 TYR 105 HD2 -0.31 -0.02 -0.13 -0.04 7.15 6.66 2dioA1 TYR 105 HE2 -0.19 0.03 -0.18 -0.04 6.85 6.47 2dioA1 LEU 106 H -0.19 0.31 0.01 -0.55 8.37 7.95 2dioA1 LEU 106 HA -0.42 0.22 1.14 -0.75 4.35 4.54 2dioA1 LEU 106 HB2 -0.65 0.12 0.11 -0.04 1.64 1.18 2dioA1 LEU 106 HB3 -1.15 -0.03 0.07 -0.04 1.64 0.49 2dioA1 LEU 106 HG -0.16 0.01 -0.16 -0.04 1.64 1.29 2dioA1 LEU 106 HD13 -0.20 0.02 -0.07 -0.04 0.93 0.64 2dioA1 LEU 106 HD23 -0.09 0.00 -0.14 -0.04 0.89 0.62 2dioA1 THR 107 H -0.40 0.53 0.28 -0.55 8.28 8.14 2dioA1 THR 107 HA -0.45 0.08 0.29 -0.75 4.39 3.55 2dioA1 THR 107 HB -0.82 0.07 0.13 -0.04 4.32 3.65 2dioA1 THR 107 HG23 0.03 0.03 0.01 -0.04 1.22 1.25 2dioA1 TYR 108 H -0.73 -0.02 -0.38 -0.55 8.29 6.61 2dioA1 TYR 108 HA -0.16 0.21 0.65 -0.75 4.56 4.50 2dioA1 TYR 108 HB2 -0.10 0.04 0.08 -0.04 3.06 3.04 2dioA1 TYR 108 HB3 -0.15 0.13 -0.09 -0.04 2.98 2.82 2dioA1 TYR 108 HD2 -0.13 -0.07 -0.16 -0.04 7.15 6.75 2dioA1 TYR 108 HE2 -0.11 -0.00 -0.24 -0.04 6.85 6.46 2dioA1 GLU 109 H -0.49 0.34 -0.09 -0.55 8.60 7.80 2dioA1 GLU 109 HA -0.07 0.10 0.50 -0.75 4.29 4.07 2dioA1 GLU 109 HB2 -0.02 -0.05 0.17 -0.04 2.09 2.14 2dioA1 GLU 109 HB3 0.04 0.09 -0.16 -0.04 1.99 1.93 2dioA1 GLU 109 HG2 -0.52 -0.17 -0.12 -0.04 2.34 1.50 2dioA1 GLU 109 HG3 -0.15 0.28 -0.23 -0.04 2.34 2.20 2dioA1 ASP 110 H -0.05 0.08 0.18 -0.55 8.40 8.06 2dioA1 ASP 110 HA -0.09 0.12 0.58 -0.75 4.63 4.49 2dioA1 ASP 110 HB2 -0.05 -0.07 0.08 -0.04 2.71 2.63 2dioA1 ASP 110 HB3 -0.16 0.10 0.13 -0.04 2.70 2.74 2dioA1 SER 111 H -0.15 0.48 0.44 -0.55 8.46 8.68 2dioA1 SER 111 HA 0.04 0.14 0.79 -0.75 4.49 4.70 2dioA1 SER 111 HB2 0.06 -0.02 0.15 -0.04 3.95 4.10 2dioA1 SER 111 HB3 -0.03 0.02 -0.17 -0.04 3.93 3.72 2dioA1 PHE 112 H 0.23 0.22 0.24 -0.55 8.34 8.49 2dioA1 PHE 112 HA 0.01 0.33 1.11 -0.75 4.62 5.32 2dioA1 PHE 112 HB2 0.01 -0.04 0.13 -0.04 3.15 3.21 2dioA1 PHE 112 HB3 0.01 0.02 -0.02 -0.04 3.06 3.03 2dioA1 PHE 112 HD2 0.02 -0.03 -0.20 -0.04 7.28 7.03 2dioA1 PHE 112 HE2 0.03 0.01 -0.09 -0.04 7.38 7.29 2dioA1 PHE 112 HZ -0.01 0.01 -0.05 -0.04 7.32 7.22 2dioA1 LEU 113 H 0.09 0.52 0.29 -0.55 8.37 8.72 2dioA1 LEU 113 HA 0.11 0.18 1.01 -0.75 4.35 4.90 2dioA1 LEU 113 HB2 0.03 -0.02 -0.07 -0.04 1.64 1.54 2dioA1 LEU 113 HB3 0.07 -0.02 -0.15 -0.04 1.64 1.50 2dioA1 LEU 113 HG 0.14 0.11 -0.33 -0.04 1.64 1.52 2dioA1 LEU 113 HD13 0.14 -0.00 -0.21 -0.04 0.93 0.82 2dioA1 LEU 113 HD23 0.23 -0.02 -0.40 -0.04 0.89 0.66 2dioA1 ALA 114 H 0.08 0.58 0.39 -0.55 8.40 8.90 2dioA1 ALA 114 HA 0.07 0.14 0.80 -0.75 4.34 4.60 2dioA1 ALA 114 HB3 0.06 0.01 0.16 -0.04 1.41 1.60 2dioA1 ILE 115 H 0.07 0.65 0.28 -0.55 8.25 8.70 2dioA1 ILE 115 HA 0.05 0.18 0.83 -0.75 4.18 4.48 2dioA1 ILE 115 HB 0.07 -0.08 -0.14 -0.04 1.89 1.70 2dioA1 ILE 115 HG12 0.18 0.00 -0.21 -0.04 1.49 1.42 2dioA1 ILE 115 HG13 0.07 -0.06 -0.38 -0.04 1.21 0.81 2dioA1 ILE 115 HG23 -0.00 0.02 -0.23 -0.04 0.93 0.67 2dioA1 ILE 115 HD13 0.12 -0.02 -0.42 -0.04 0.88 0.51 2dioA1 THR 116 H 0.03 0.56 0.14 -0.55 8.28 8.47 2dioA1 THR 116 HA 0.05 0.10 0.46 -0.75 4.39 4.24 2dioA1 THR 116 HB 0.04 -0.01 -0.01 -0.04 4.32 4.30 2dioA1 THR 116 HG23 0.05 0.01 -0.16 -0.04 1.22 1.08 2dioA1 GLY 117 H 0.00 0.24 0.04 -0.55 8.43 8.17 2dioA1 GLY 117 HA2 0.02 0.30 0.25 -0.51 4.01 4.07 2dioA1 GLY 117 HA3 0.00 0.06 0.62 -0.51 4.01 4.19 2dioA1 GLY 118 H -0.05 0.22 0.24 -0.55 8.43 8.30 2dioA1 GLY 118 HA2 -0.37 0.08 0.60 -0.51 4.01 3.81 2dioA1 GLY 118 HA3 -0.10 0.18 0.33 -0.51 4.01 3.91 2dioA1 ALA 119 H -0.23 0.52 0.28 -0.55 8.40 8.42 2dioA1 ALA 119 HA -0.00 0.15 0.64 -0.75 4.34 4.37 2dioA1 ALA 119 HB3 0.10 0.00 0.03 -0.04 1.41 1.50 2dioA1 GLY 120 H 0.03 0.15 0.18 -0.55 8.43 8.25 2dioA1 GLY 120 HA2 0.01 0.06 0.40 -0.51 4.01 3.97 2dioA1 GLY 120 HA3 0.04 0.25 0.65 -0.51 4.01 4.44 2dioA1 ILE 121 H -0.16 0.80 0.43 -0.55 8.25 8.77 2dioA1 ILE 121 HA -0.18 0.05 0.43 -0.75 4.18 3.73 2dioA1 ILE 121 HB -0.39 -0.00 0.11 -0.04 1.89 1.57 2dioA1 ILE 121 HG12 -0.79 0.14 0.07 -0.04 1.49 0.87 2dioA1 ILE 121 HG13 -1.88 0.02 -0.31 -0.04 1.21 -1.00 2dioA1 ILE 121 HG23 -0.08 0.02 0.13 -0.04 0.93 0.96 2dioA1 ILE 121 HD13 -0.78 -0.02 -0.02 -0.04 0.88 0.02 2dioA1 PHE 122 H -0.17 0.31 -0.44 -0.55 8.34 7.50 2dioA1 PHE 122 HA -0.17 0.16 0.54 -0.75 4.62 4.40 2dioA1 PHE 122 HB2 -0.22 0.14 0.10 -0.04 3.15 3.13 2dioA1 PHE 122 HB3 -0.24 -0.06 0.09 -0.04 3.06 2.81 2dioA1 PHE 122 HD2 -0.24 0.02 -0.18 -0.04 7.28 6.84 2dioA1 PHE 122 HE2 -0.48 0.01 -0.24 -0.04 7.38 6.63 2dioA1 PHE 122 HZ -1.29 -0.01 -0.14 -0.04 7.32 5.84 2dioA1 GLU 123 H -0.04 0.42 -0.63 -0.55 8.60 7.81 2dioA1 GLU 123 HA -0.00 0.10 0.23 -0.75 4.29 3.86 2dioA1 GLU 123 HB2 -0.01 -0.08 0.07 -0.04 2.09 2.03 2dioA1 GLU 123 HB3 -0.02 0.04 0.04 -0.04 1.99 2.01 2dioA1 GLU 123 HG2 0.00 -0.01 0.08 -0.04 2.34 2.37 2dioA1 GLU 123 HG3 0.00 -0.04 0.03 -0.04 2.34 2.29 2dioA1 GLY 124 H 0.01 0.09 0.19 -0.55 8.43 8.18 2dioA1 GLY 124 HA2 0.05 -0.05 0.33 -0.51 4.01 3.83 2dioA1 GLY 124 HA3 0.04 0.23 0.54 -0.51 4.01 4.31 2dioA1 ALA 125 H 0.02 0.42 -0.31 -0.55 8.40 7.98 2dioA1 ALA 125 HA -0.01 0.22 0.36 -0.75 4.34 4.16 2dioA1 ALA 125 HB3 -0.02 -0.05 -0.06 -0.04 1.41 1.24 2dioA1 TYR 126 H -0.16 0.54 0.38 -0.55 8.29 8.50 2dioA1 TYR 126 HA 0.01 0.19 0.33 -0.75 4.56 4.33 2dioA1 TYR 126 HB2 0.01 -0.08 0.23 -0.04 3.06 3.18 2dioA1 TYR 126 HB3 0.00 0.14 0.02 -0.04 2.98 3.10 2dioA1 TYR 126 HD2 0.01 0.13 -0.10 -0.04 7.15 7.14 2dioA1 TYR 126 HE2 0.00 -0.02 -0.08 -0.04 6.85 6.72 2dioA1 GLY 127 H 0.21 0.27 0.29 -0.55 8.43 8.65 2dioA1 GLY 127 HA2 0.10 -0.00 0.35 -0.51 4.01 3.95 2dioA1 GLY 127 HA3 0.00 0.35 1.06 -0.51 4.01 4.92 2dioA1 GLN 128 H 0.12 0.31 0.31 -0.55 8.47 8.67 2dioA1 GLN 128 HA 0.10 0.21 1.05 -0.75 4.36 4.96 2dioA1 GLN 128 HB2 0.19 0.06 0.08 -0.04 2.15 2.45 2dioA1 GLN 128 HB3 0.07 -0.02 -0.05 -0.04 2.02 1.98 2dioA1 GLN 128 HG2 0.07 -0.04 0.10 -0.04 2.40 2.49 2dioA1 GLN 128 HG3 0.31 0.00 -0.19 -0.04 2.39 2.47 2dioA1 GLN 128 HE21 -0.38 0.00 -0.03 -0.04 6.97 6.52 2dioA1 GLN 128 HE22 -0.26 -0.00 -0.01 -0.04 7.69 7.38 2dioA1 VAL 129 H 0.08 0.62 0.29 -0.55 8.24 8.68 2dioA1 VAL 129 HA -0.11 0.27 1.11 -0.75 4.13 4.64 2dioA1 VAL 129 HB -0.74 -0.02 -0.13 -0.04 2.12 1.19 2dioA1 VAL 129 HG13 -0.28 0.00 -0.16 -0.04 0.97 0.49 2dioA1 VAL 129 HG23 -1.21 0.00 -0.43 -0.04 0.95 -0.72 2dioA1 LYS 130 H -0.18 0.67 0.32 -0.55 8.42 8.68 2dioA1 LYS 130 HA -0.82 0.20 0.96 -0.75 4.32 3.91 2dioA1 LYS 130 HB2 -0.20 -0.01 0.10 -0.04 1.87 1.72 2dioA1 LYS 130 HB3 -0.19 -0.07 0.20 -0.04 1.79 1.69 2dioA1 LYS 130 HG2 -0.39 0.04 -0.25 -0.04 1.46 0.81 2dioA1 LYS 130 HG3 -1.08 0.02 -0.01 -0.04 1.46 0.35 2dioA1 LYS 130 HD2 0.05 -0.01 -0.03 -0.04 1.69 1.66 2dioA1 LYS 130 HD3 -0.03 -0.02 -0.06 -0.04 1.68 1.53 2dioA1 LYS 130 HE2 0.03 -0.00 -0.05 -0.04 2.99 2.92 2dioA1 LYS 130 HE3 -0.09 0.01 -0.09 -0.04 2.99 2.78 2dioA1 LEU 131 H -0.35 0.77 0.41 -0.55 8.37 8.65 2dioA1 LEU 131 HA -0.53 0.18 0.90 -0.75 4.35 4.15 2dioA1 LEU 131 HB2 -0.01 -0.03 -0.10 -0.04 1.64 1.46 2dioA1 LEU 131 HB3 -0.08 -0.02 0.14 -0.04 1.64 1.63 2dioA1 LEU 131 HG -0.49 0.01 -0.17 -0.04 1.64 0.95 2dioA1 LEU 131 HD13 0.16 0.00 -0.14 -0.04 0.93 0.91 2dioA1 LEU 131 HD23 -0.03 0.00 -0.41 -0.04 0.89 0.41 2dioA1 GLN 132 H -0.32 0.78 0.31 -0.55 8.47 8.69 2dioA1 GLN 132 HA -0.09 0.09 0.91 -0.75 4.36 4.51 2dioA1 GLN 132 HB2 0.07 -0.01 0.16 -0.04 2.15 2.33 2dioA1 GLN 132 HB3 0.00 0.05 -0.02 -0.04 2.02 2.01 2dioA1 GLN 132 HG2 -0.06 0.00 -0.11 -0.04 2.40 2.19 2dioA1 GLN 132 HG3 -0.08 -0.00 -0.27 -0.04 2.39 1.99 2dioA1 GLN 132 HE21 0.04 0.02 -0.04 -0.04 6.97 6.94 2dioA1 GLN 132 HE22 0.02 0.02 -0.05 -0.04 7.69 7.64 2dioA1 GLN 133 H -0.03 0.18 -0.00 -0.55 8.47 8.07 2dioA1 GLN 133 HA 0.01 0.12 1.00 -0.75 4.36 4.75 2dioA1 GLN 133 HB2 0.11 -0.02 -0.06 -0.04 2.15 2.14 2dioA1 GLN 133 HB3 0.04 0.05 -0.01 -0.04 2.02 2.05 2dioA1 GLN 133 HG2 0.13 -0.04 -0.45 -0.04 2.40 2.00 2dioA1 GLN 133 HG3 0.14 0.04 -0.17 -0.04 2.39 2.35 2dioA1 GLN 133 HE21 -0.15 0.06 0.13 -0.04 6.97 6.96 2dioA1 GLN 133 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.63 2dioA1 LEU 134 H 0.07 0.61 0.30 -0.55 8.37 8.81 2dioA1 LEU 134 HA 0.04 0.12 0.53 -0.75 4.35 4.28 2dioA1 LEU 134 HB2 0.10 0.05 -0.09 -0.04 1.64 1.65 2dioA1 LEU 134 HB3 0.06 0.01 -0.31 -0.04 1.64 1.36 2dioA1 LEU 134 HG 0.10 0.02 -0.24 -0.04 1.64 1.48 2dioA1 LEU 134 HD13 0.21 0.02 -0.17 -0.04 0.93 0.95 2dioA1 LEU 134 HD23 0.01 -0.00 -0.35 -0.04 0.89 0.51 2dioA1 VAL 135 H 0.08 0.39 0.23 -0.55 8.24 8.39 2dioA1 VAL 135 HA 0.08 0.16 0.70 -0.75 4.13 4.32 2dioA1 VAL 135 HB 0.05 -0.09 0.11 -0.04 2.12 2.15 2dioA1 VAL 135 HG13 0.04 -0.00 -0.13 -0.04 0.97 0.84 2dioA1 VAL 135 HG23 0.03 0.02 -0.07 -0.04 0.95 0.90 2dioA1 TYR 136 H 0.20 0.22 0.05 -0.55 8.29 8.21 2dioA1 TYR 136 HA 0.06 0.05 0.66 -0.75 4.56 4.57 2dioA1 TYR 136 HB2 0.06 0.07 0.08 -0.04 3.06 3.23 2dioA1 TYR 136 HB3 0.06 0.01 0.15 -0.04 2.98 3.16 2dioA1 TYR 136 HD2 0.11 -0.01 0.01 -0.04 7.15 7.21 2dioA1 TYR 136 HE2 0.17 -0.02 -0.02 -0.04 6.85 6.94 2dioA1 PRO 137 HA 0.02 0.03 0.38 -0.51 4.44 4.36 2dioA1 PRO 137 HB2 -0.18 0.01 0.12 -0.04 2.28 2.19 2dioA1 PRO 137 HB3 -0.64 0.01 0.07 -0.04 2.02 1.41 2dioA1 PRO 137 HG2 -0.14 0.04 -0.01 -0.04 2.03 1.88 2dioA1 PRO 137 HG3 -0.29 0.03 0.03 -0.04 2.03 1.76 2dioA1 PRO 137 HD2 -0.11 0.07 0.21 -0.04 3.68 3.81 2dioA1 PRO 137 HD3 -0.23 0.19 0.36 -0.04 3.65 3.93 2dioA1 THR 138 H 0.00 0.26 -0.07 -0.55 8.28 7.92 2dioA1 THR 138 HA -0.01 0.12 0.53 -0.75 4.39 4.27 2dioA1 THR 138 HB 0.01 0.08 0.18 -0.04 4.32 4.55 2dioA1 THR 138 HG23 -0.03 -0.01 -0.02 -0.04 1.22 1.12 2dioA1 LYS 139 H 0.06 0.49 0.13 -0.55 8.42 8.54 2dioA1 LYS 139 HA 0.11 0.31 1.11 -0.75 4.32 5.10 2dioA1 LYS 139 HB2 0.07 -0.19 0.14 -0.04 1.87 1.85 2dioA1 LYS 139 HB3 0.12 0.05 -0.04 -0.04 1.79 1.88 2dioA1 LYS 139 HG2 0.04 0.05 -0.04 -0.04 1.46 1.47 2dioA1 LYS 139 HG3 0.04 -0.10 -0.42 -0.04 1.46 0.94 2dioA1 LYS 139 HD2 0.02 -0.07 -0.03 -0.04 1.69 1.56 2dioA1 LYS 139 HD3 0.01 0.03 -0.07 -0.04 1.68 1.61 2dioA1 LYS 139 HE2 -0.04 0.05 -0.00 -0.04 2.99 2.95 2dioA1 LYS 139 HE3 -0.01 -0.11 -0.03 -0.04 2.99 2.80 2dioA1 LEU 140 H 0.18 0.71 0.37 -0.55 8.37 9.08 2dioA1 LEU 140 HA 0.03 0.17 1.10 -0.75 4.35 4.89 2dioA1 LEU 140 HB2 0.06 -0.05 -0.03 -0.04 1.64 1.59 2dioA1 LEU 140 HB3 -0.29 0.01 -0.06 -0.04 1.64 1.27 2dioA1 LEU 140 HG 0.01 0.05 -0.32 -0.04 1.64 1.34 2dioA1 LEU 140 HD13 -0.02 -0.00 -0.31 -0.04 0.93 0.56 2dioA1 LEU 140 HD23 -0.18 -0.01 -0.21 -0.04 0.89 0.45 2dioA1 PHE 141 H -0.10 0.71 0.37 -0.55 8.34 8.76 2dioA1 PHE 141 HA -0.29 0.25 1.12 -0.75 4.62 4.95 2dioA1 PHE 141 HB2 -0.28 -0.01 -0.10 -0.04 3.15 2.73 2dioA1 PHE 141 HB3 -0.19 -0.03 0.12 -0.04 3.06 2.92 2dioA1 PHE 141 HD2 -1.04 -0.04 -0.10 -0.04 7.28 6.06 2dioA1 PHE 141 HE2 -0.18 -0.03 -0.08 -0.04 7.38 7.05 2dioA1 PHE 141 HZ -0.07 -0.03 -0.06 -0.04 7.32 7.12 2dioA1 TYR 142 H -0.45 0.67 0.41 -0.55 8.29 8.37 2dioA1 TYR 142 HA -0.44 0.46 1.23 -0.75 4.56 5.05 2dioA1 TYR 142 HB2 -0.26 -0.04 0.06 -0.04 3.06 2.77 2dioA1 TYR 142 HB3 -0.70 -0.02 -0.10 -0.04 2.98 2.12 2dioA1 TYR 142 HD2 -0.13 0.06 -0.25 -0.04 7.15 6.79 2dioA1 TYR 142 HE2 0.18 -0.01 -0.22 -0.04 6.85 6.76 2dioA1 THR 143 H -0.41 0.50 0.28 -0.55 8.28 8.10 2dioA1 THR 143 HA -0.38 0.25 0.86 -0.75 4.39 4.37 2dioA1 THR 143 HB -0.30 -0.07 0.17 -0.04 4.32 4.07 2dioA1 THR 143 HG23 -0.49 0.01 -0.15 -0.04 1.22 0.54 2dioA1 PHE 144 H -0.06 0.84 0.29 -0.55 8.34 8.86 2dioA1 PHE 144 HA -0.23 0.04 0.76 -0.75 4.62 4.44 2dioA1 PHE 144 HB2 -0.28 0.05 0.27 -0.04 3.15 3.15 2dioA1 PHE 144 HB3 -0.24 0.02 -0.05 -0.04 3.06 2.75 2dioA1 PHE 144 HD2 -0.30 0.13 -0.11 -0.04 7.28 6.96 2dioA1 PHE 144 HE2 -0.65 -0.00 -0.19 -0.04 7.38 6.50 2dioA1 PHE 144 HZ -2.90 -0.02 -0.19 -0.04 7.32 4.16 2dioA1 TYR 145 H 0.09 0.65 0.31 -0.55 8.29 8.79 2dioA1 TYR 145 HA 0.00 0.09 0.73 -0.75 4.56 4.63 2dioA1 TYR 145 HB2 0.02 -0.00 0.33 -0.04 3.06 3.37 2dioA1 TYR 145 HB3 -0.01 -0.03 0.13 -0.04 2.98 3.03 2dioA1 TYR 145 HD2 0.05 0.06 -0.02 -0.04 7.15 7.20 2dioA1 TYR 145 HE2 0.10 -0.03 -0.02 -0.04 6.85 6.86 2dioA1 LEU 146 H -0.02 0.60 0.06 -0.55 8.37 8.47 2dioA1 LEU 146 HA -0.06 0.10 0.36 -0.75 4.35 3.99 2dioA1 LEU 146 HB2 -0.06 0.12 0.21 -0.04 1.64 1.86 2dioA1 LEU 146 HB3 -0.08 0.01 -0.03 -0.04 1.64 1.50 2dioA1 LEU 146 HG -0.05 -0.06 -0.10 -0.04 1.64 1.40 2dioA1 LEU 146 HD13 -0.15 -0.00 -0.06 -0.04 0.93 0.67 2dioA1 LEU 146 HD23 -0.17 -0.00 -0.09 -0.04 0.89 0.59 2dioA1 LYS 147 H -0.30 0.64 0.49 -0.55 8.42 8.69 2dioA1 LYS 147 HA -0.21 0.29 0.81 -0.75 4.32 4.46 2dioA1 LYS 147 HB2 -1.38 0.01 0.01 -0.04 1.87 0.47 2dioA1 LYS 147 HB3 -0.62 -0.04 0.05 -0.04 1.79 1.14 2dioA1 LYS 147 HG2 -0.13 -0.01 -0.20 -0.04 1.46 1.07 2dioA1 LYS 147 HG3 -0.17 0.04 -0.26 -0.04 1.46 1.03 2dioA1 LYS 147 HD2 -0.17 -0.02 -0.06 -0.04 1.69 1.40 2dioA1 LYS 147 HD3 -0.02 -0.01 -0.05 -0.04 1.68 1.56 2dioA1 LYS 147 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.87 2dioA1 LYS 147 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 2dioA1 GLY 148 H -0.09 0.18 0.09 -0.55 8.43 8.07 2dioA1 GLY 148 HA2 0.14 -0.03 0.28 -0.51 4.01 3.88 2dioA1 GLY 148 HA3 0.11 0.32 0.42 -0.51 4.01 4.36 2dioA1 LEU 149 H -0.06 0.03 -0.33 -0.55 8.37 7.46 2dioA1 LEU 149 HA -0.04 0.20 0.15 -0.75 4.35 3.90 2dioA1 LEU 149 HB2 -0.07 -0.03 -0.02 -0.04 1.64 1.48 2dioA1 LEU 149 HB3 -0.09 0.05 -0.06 -0.04 1.64 1.50 2dioA1 LEU 149 HG -0.14 0.21 0.03 -0.04 1.64 1.70 2dioA1 LEU 149 HD13 0.00 0.01 -0.22 -0.04 0.93 0.69 2dioA1 LEU 149 HD23 -0.07 -0.02 -0.08 -0.04 0.89 0.68 2dioA1 ALA 150 H -0.06 0.20 0.17 -0.55 8.40 8.17 2dioA1 ALA 150 HA -0.02 0.07 0.43 -0.75 4.34 4.06 2dioA1 ALA 150 HB3 -0.04 -0.01 0.10 -0.04 1.41 1.42 2dioA1 ASN 151 H -0.08 0.15 -0.16 -0.55 8.53 7.89 2dioA1 ASN 151 HA -0.05 0.17 0.83 -0.75 4.76 4.96 2dioA1 ASN 151 HB2 -0.09 -0.02 -0.06 -0.04 2.88 2.68 2dioA1 ASN 151 HB3 -0.06 0.04 0.05 -0.04 2.79 2.78 2dioA1 ASN 151 HD21 -0.04 0.00 -0.11 -0.04 7.03 6.84 2dioA1 ASN 151 HD22 -0.06 -0.03 -0.13 -0.04 7.74 7.48 2dioA1 ASP 152 H -0.05 0.08 0.09 -0.55 8.40 7.97 2dioA1 ASP 152 HA -0.06 0.07 0.55 -0.75 4.63 4.43 2dioA1 ASP 152 HB2 -0.05 -0.07 0.06 -0.04 2.71 2.62 2dioA1 ASP 152 HB3 -0.05 0.10 -0.01 -0.04 2.70 2.70 2dioA1 LEU 153 H -0.09 0.10 0.10 -0.55 8.37 7.93 2dioA1 LEU 153 HA -0.22 0.09 0.41 -0.75 4.35 3.87 2dioA1 LEU 153 HB2 -0.10 -0.02 0.01 -0.04 1.64 1.49 2dioA1 LEU 153 HB3 -0.18 0.03 -0.07 -0.04 1.64 1.39 2dioA1 LEU 153 HG -0.12 0.02 0.00 -0.04 1.64 1.50 2dioA1 LEU 153 HD13 -0.09 0.01 -0.14 -0.04 0.93 0.67 2dioA1 LEU 153 HD23 -0.21 -0.00 -0.06 -0.04 0.89 0.57 2dioA1 PRO 154 HA -0.08 0.08 0.48 -0.51 4.44 4.41 2dioA1 PRO 154 HB2 -0.13 -0.13 -0.01 -0.04 2.28 1.97 2dioA1 PRO 154 HB3 -0.06 0.08 0.12 -0.04 2.02 2.12 2dioA1 PRO 154 HG2 -0.71 -0.02 0.06 -0.04 2.03 1.31 2dioA1 PRO 154 HG3 -0.76 0.07 0.08 -0.04 2.03 1.38 2dioA1 PRO 154 HD2 -0.41 0.09 0.18 -0.04 3.68 3.50 2dioA1 PRO 154 HD3 -0.31 0.21 0.17 -0.04 3.65 3.68 2dioA1 LEU 155 H -0.02 0.16 0.17 -0.55 8.37 8.13 2dioA1 LEU 155 HA -0.02 0.15 0.28 -0.75 4.35 4.01 2dioA1 LEU 155 HB2 0.01 -0.03 0.12 -0.04 1.64 1.70 2dioA1 LEU 155 HB3 0.01 0.03 0.03 -0.04 1.64 1.67 2dioA1 LEU 155 HG -0.01 -0.01 0.10 -0.04 1.64 1.68 2dioA1 LEU 155 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 2dioA1 LEU 155 HD23 -0.01 0.03 -0.01 -0.04 0.89 0.85 2dioA1 GLU 156 H 0.02 0.06 -0.21 -0.55 8.60 7.92 2dioA1 GLU 156 HA 0.05 0.10 0.22 -0.75 4.29 3.91 2dioA1 GLU 156 HB2 0.10 0.05 0.09 -0.04 2.09 2.29 2dioA1 GLU 156 HB3 0.09 -0.02 0.07 -0.04 1.99 2.09 2dioA1 GLU 156 HG2 0.19 -0.05 -0.04 -0.04 2.34 2.40 2dioA1 GLU 156 HG3 0.17 0.04 -0.23 -0.04 2.34 2.29 2dioA1 LEU 157 H -0.06 0.42 -0.53 -0.55 8.37 7.66 2dioA1 LEU 157 HA 0.07 0.08 0.79 -0.75 4.35 4.54 2dioA1 LEU 157 HB2 -0.16 0.15 -0.01 -0.04 1.64 1.58 2dioA1 LEU 157 HB3 -0.04 -0.01 0.09 -0.04 1.64 1.64 2dioA1 LEU 157 HG -0.32 -0.09 -0.10 -0.04 1.64 1.08 2dioA1 LEU 157 HD13 -0.44 0.01 -0.03 -0.04 0.93 0.42 2dioA1 LEU 157 HD23 0.23 0.01 -0.12 -0.04 0.89 0.97 2dioA1 THR 158 H -0.00 0.40 -0.14 -0.55 8.28 7.99 2dioA1 THR 158 HA 0.02 0.25 1.02 -0.75 4.39 4.92 2dioA1 THR 158 HB -0.01 0.01 0.15 -0.04 4.32 4.43 2dioA1 THR 158 HG23 -0.06 0.01 -0.17 -0.04 1.22 0.96 2dioA1 GLY 159 H 0.05 0.06 -0.19 -0.55 8.43 7.80 2dioA1 GLY 159 HA2 0.04 0.02 0.46 -0.51 4.01 4.02 2dioA1 GLY 159 HA3 0.05 -0.02 0.24 -0.51 4.01 3.77 2dioA1 THR 160 H 0.04 0.04 0.12 -0.55 8.28 7.93 2dioA1 THR 160 HA 0.06 0.11 0.38 -0.75 4.39 4.18 2dioA1 THR 160 HB 0.04 -0.06 0.10 -0.04 4.32 4.36 2dioA1 THR 160 HG23 0.04 0.05 -0.08 -0.04 1.22 1.19 2dioA1 PRO 161 HA 0.19 -0.03 -0.16 -0.51 4.44 3.92 2dioA1 PRO 161 HB2 0.19 0.01 -0.17 -0.04 2.28 2.27 2dioA1 PRO 161 HB3 0.35 0.03 0.01 -0.04 2.02 2.38 2dioA1 PRO 161 HG2 0.16 -0.02 0.01 -0.04 2.03 2.14 2dioA1 PRO 161 HG3 0.15 -0.02 0.05 -0.04 2.03 2.17 2dioA1 PRO 161 HD2 0.08 0.02 0.14 -0.04 3.68 3.88 2dioA1 PRO 161 HD3 0.08 0.25 0.13 -0.04 3.65 4.07 2dioA1 VAL 162 H 0.18 0.28 0.23 -0.55 8.24 8.38 2dioA1 VAL 162 HA 0.03 0.07 0.61 -0.75 4.13 4.08 2dioA1 VAL 162 HB 0.07 -0.00 0.03 -0.04 2.12 2.18 2dioA1 VAL 162 HG13 -0.06 0.01 -0.16 -0.04 0.97 0.73 2dioA1 VAL 162 HG23 0.00 -0.01 -0.01 -0.04 0.95 0.89 2dioA1 PRO 163 HA -0.12 0.09 0.39 -0.51 4.44 4.29 2dioA1 PRO 163 HB2 -0.05 0.00 -0.09 -0.04 2.28 2.11 2dioA1 PRO 163 HB3 -0.04 0.01 0.04 -0.04 2.02 1.99 2dioA1 PRO 163 HG2 -0.02 -0.02 0.04 -0.04 2.03 1.99 2dioA1 PRO 163 HG3 -0.01 0.03 0.04 -0.04 2.03 2.06 2dioA1 PRO 163 HD2 -0.01 0.02 0.16 -0.04 3.68 3.80 2dioA1 PRO 163 HD3 0.01 0.24 0.19 -0.04 3.65 4.05 2dioA1 PRO 164 HA -0.11 0.05 0.37 -0.51 4.44 4.23 2dioA1 PRO 164 HB2 -0.16 -0.00 -0.08 -0.04 2.28 1.99 2dioA1 PRO 164 HB3 -0.70 0.02 0.03 -0.04 2.02 1.32 2dioA1 PRO 164 HG2 -0.17 -0.00 0.06 -0.04 2.03 1.88 2dioA1 PRO 164 HG3 -0.43 0.02 0.02 -0.04 2.03 1.59 2dioA1 PRO 164 HD2 -0.20 0.03 0.16 -0.04 3.68 3.63 2dioA1 PRO 164 HD3 -0.78 0.21 0.13 -0.04 3.65 3.17 2dioA1 SER 165 H -0.02 0.26 0.20 -0.55 8.46 8.35 2dioA1 SER 165 HA -0.02 0.14 0.24 -0.75 4.49 4.10 2dioA1 SER 165 HB2 -0.02 -0.03 0.16 -0.04 3.95 4.02 2dioA1 SER 165 HB3 -0.04 0.19 -0.15 -0.04 3.93 3.90 2dioA1 LYS 166 H -0.00 0.19 0.13 -0.55 8.42 8.17 2dioA1 LYS 166 HA 0.02 0.11 0.25 -0.75 4.32 3.95 2dioA1 LYS 166 HB2 0.01 0.05 0.16 -0.04 1.87 2.05 2dioA1 LYS 166 HB3 -0.00 -0.04 0.10 -0.04 1.79 1.81 2dioA1 LYS 166 HG2 0.01 -0.01 -0.05 -0.04 1.46 1.37 2dioA1 LYS 166 HG3 0.02 0.02 0.10 -0.04 1.46 1.56 2dioA1 LYS 166 HD2 0.02 0.02 0.08 -0.04 1.69 1.77 2dioA1 LYS 166 HD3 0.01 -0.03 0.03 -0.04 1.68 1.65 2dioA1 LYS 166 HE2 0.04 0.04 0.12 -0.04 2.99 3.15 2dioA1 LYS 166 HE3 0.03 -0.02 0.05 -0.04 2.99 3.01 2dioA1 ASP 167 H -0.02 -0.06 -0.54 -0.55 8.40 7.23 2dioA1 ASP 167 HA -0.03 0.20 0.30 -0.75 4.63 4.34 2dioA1 ASP 167 HB2 -0.03 -0.02 -0.05 -0.04 2.71 2.57 2dioA1 ASP 167 HB3 -0.03 0.02 0.02 -0.04 2.70 2.67 2dioA1 ILE 168 H -0.07 0.21 -0.26 -0.55 8.25 7.58 2dioA1 ILE 168 HA -0.13 0.01 0.33 -0.75 4.18 3.63 2dioA1 ILE 168 HB -0.41 0.03 -0.07 -0.04 1.89 1.39 2dioA1 ILE 168 HG12 -0.09 -0.06 -0.06 -0.04 1.49 1.24 2dioA1 ILE 168 HG13 -0.08 0.09 -0.03 -0.04 1.21 1.15 2dioA1 ILE 168 HG23 -0.11 -0.02 -0.03 -0.04 0.93 0.72 2dioA1 ILE 168 HD13 -0.38 -0.01 -0.34 -0.04 0.88 0.11 2dioA1 GLU 169 H -0.17 0.23 0.17 -0.55 8.60 8.29 2dioA1 GLU 169 HA -0.18 0.15 0.55 -0.75 4.29 4.06 2dioA1 GLU 169 HB2 -0.11 -0.07 0.01 -0.04 2.09 1.87 2dioA1 GLU 169 HB3 -0.13 0.06 0.05 -0.04 1.99 1.94 2dioA1 GLU 169 HG2 -0.08 0.12 -0.31 -0.04 2.34 2.02 2dioA1 GLU 169 HG3 -0.07 -0.09 -0.04 -0.04 2.34 2.11 2dioA1 PRO 170 HA -0.33 0.08 0.60 -0.51 4.44 4.29 2dioA1 PRO 170 HB2 -0.69 0.04 -0.05 -0.04 2.28 1.53 2dioA1 PRO 170 HB3 -1.48 -0.02 0.03 -0.04 2.02 0.51 2dioA1 PRO 170 HG2 -0.33 0.02 0.01 -0.04 2.03 1.69 2dioA1 PRO 170 HG3 -0.70 0.03 -0.01 -0.04 2.03 1.31 2dioA1 PRO 170 HD2 -0.21 0.13 0.17 -0.04 3.68 3.72 2dioA1 PRO 170 HD3 -0.33 0.13 0.01 -0.04 3.65 3.42 2dioA1 ALA 171 H -0.12 0.65 0.28 -0.55 8.40 8.66 2dioA1 ALA 171 HA -0.07 0.12 0.53 -0.75 4.34 4.17 2dioA1 ALA 171 HB3 -0.02 -0.01 0.16 -0.04 1.41 1.51 2dioA1 PRO 172 HA -0.04 0.11 0.44 -0.51 4.44 4.45 2dioA1 PRO 172 HB2 -0.02 -0.03 0.07 -0.04 2.28 2.26 2dioA1 PRO 172 HB3 -0.02 0.05 0.09 -0.04 2.02 2.09 2dioA1 PRO 172 HG2 -0.03 0.03 0.09 -0.04 2.03 2.08 2dioA1 PRO 172 HG3 -0.04 0.11 0.10 -0.04 2.03 2.16 2dioA1 PRO 172 HD2 -0.03 0.04 0.22 -0.04 3.68 3.87 2dioA1 PRO 172 HD3 -0.05 0.22 0.25 -0.04 3.65 4.03 2dioA1 GLU 173 H -0.01 0.13 -0.20 -0.55 8.60 7.97 2dioA1 GLU 173 HA -0.00 0.09 0.52 -0.75 4.29 4.14 2dioA1 GLU 173 HB2 0.00 0.06 0.01 -0.04 2.09 2.12 2dioA1 GLU 173 HB3 0.01 -0.04 -0.12 -0.04 1.99 1.80 2dioA1 GLU 173 HG2 0.00 0.00 0.01 -0.04 2.34 2.31 2dioA1 GLU 173 HG3 -0.00 -0.01 -0.01 -0.04 2.34 2.28 2dioA1 ALA 174 H 0.01 0.20 -0.23 -0.55 8.40 7.83 2dioA1 ALA 174 HA 0.03 0.22 0.71 -0.75 4.34 4.53 2dioA1 ALA 174 HB3 0.15 0.07 -0.03 -0.04 1.41 1.55 2dioA1 LYS 175 H -0.00 0.52 -0.09 -0.55 8.42 8.30 2dioA1 LYS 175 HA 0.11 0.03 0.38 -0.75 4.32 4.09 2dioA1 LYS 175 HB2 -0.01 0.07 0.07 -0.04 1.87 1.95 2dioA1 LYS 175 HB3 0.01 -0.03 0.01 -0.04 1.79 1.74 2dioA1 LYS 175 HG2 -0.07 -0.06 -0.02 -0.04 1.46 1.26 2dioA1 LYS 175 HG3 -0.10 0.15 -0.19 -0.04 1.46 1.27 2dioA1 LYS 175 HD2 -0.04 -0.04 -0.02 -0.04 1.69 1.55 2dioA1 LYS 175 HD3 -0.05 -0.03 -0.01 -0.04 1.68 1.55 2dioA1 LYS 175 HE2 -0.14 0.12 -0.04 -0.04 2.99 2.88 2dioA1 LYS 175 HE3 -0.08 -0.04 -0.09 -0.04 2.99 2.74 2dioA1 ALA 176 H 0.00 0.25 -0.44 -0.55 8.40 7.66 2dioA1 ALA 176 HA 0.00 0.15 0.57 -0.75 4.34 4.31 2dioA1 ALA 176 HB3 0.00 -0.03 0.07 -0.04 1.41 1.41 2dioA1 LEU 177 H -0.03 0.32 -0.58 -0.55 8.37 7.54 2dioA1 LEU 177 HA -0.15 0.06 0.25 -0.75 4.35 3.76 2dioA1 LEU 177 HB2 0.01 0.10 0.01 -0.04 1.64 1.72 2dioA1 LEU 177 HB3 -0.03 -0.09 0.13 -0.04 1.64 1.61 2dioA1 LEU 177 HG -0.03 0.11 -0.33 -0.04 1.64 1.35 2dioA1 LEU 177 HD13 0.08 -0.03 -0.05 -0.04 0.93 0.89 2dioA1 LEU 177 HD23 -0.33 0.02 0.01 -0.04 0.89 0.54 2dioA1 GLU 178 H -0.01 0.35 -0.20 -0.55 8.60 8.19 2dioA1 GLU 178 HA 0.01 0.15 0.55 -0.75 4.29 4.25 2dioA1 GLU 178 HB2 0.01 -0.06 0.05 -0.04 2.09 2.04 2dioA1 GLU 178 HB3 0.01 -0.07 0.05 -0.04 1.99 1.94 2dioA1 GLU 178 HG2 0.00 0.06 -0.06 -0.04 2.34 2.30 2dioA1 GLU 178 HG3 0.00 -0.07 0.01 -0.04 2.34 2.25 2dioA1 PRO 179 HA 0.04 0.13 0.32 -0.51 4.44 4.41 2dioA1 PRO 179 HB2 0.03 -0.01 0.06 -0.04 2.28 2.31 2dioA1 PRO 179 HB3 0.03 0.03 0.09 -0.04 2.02 2.13 2dioA1 PRO 179 HG2 0.02 0.02 0.10 -0.04 2.03 2.13 2dioA1 PRO 179 HG3 0.03 0.08 0.11 -0.04 2.03 2.22 2dioA1 PRO 179 HD2 0.02 0.04 0.19 -0.04 3.68 3.90 2dioA1 PRO 179 HD3 0.02 0.21 0.26 -0.04 3.65 4.10 2dioA1 SER 180 H 0.02 0.08 -0.21 -0.55 8.46 7.80 2dioA1 SER 180 HA 0.03 0.11 0.47 -0.75 4.49 4.35 2dioA1 SER 180 HB2 0.02 0.02 0.05 -0.04 3.95 4.00 2dioA1 SER 180 HB3 0.02 -0.02 0.06 -0.04 3.93 3.95 2dioA1 GLY 181 H 0.01 0.33 -0.48 -0.55 8.43 7.75 2dioA1 GLY 181 HA2 0.03 0.29 0.77 -0.51 4.01 4.60 2dioA1 GLY 181 HA3 0.01 -0.12 -0.13 -0.51 4.01 3.27 2dioA1 VAL 182 H 0.02 0.38 -0.21 -0.55 8.24 7.88 2dioA1 VAL 182 HA -0.04 0.04 0.92 -0.75 4.13 4.30 2dioA1 VAL 182 HB -0.12 0.04 0.14 -0.04 2.12 2.14 2dioA1 VAL 182 HG13 -0.36 0.01 -0.15 -0.04 0.97 0.43 2dioA1 VAL 182 HG23 0.12 -0.01 -0.18 -0.04 0.95 0.84 2dioA1 ILE 183 H 0.11 0.52 0.21 -0.55 8.25 8.54 2dioA1 ILE 183 HA 0.11 0.13 0.83 -0.75 4.18 4.50 2dioA1 ILE 183 HB 0.16 -0.07 0.10 -0.04 1.89 2.04 2dioA1 ILE 183 HG12 0.20 0.15 0.17 -0.04 1.49 1.97 2dioA1 ILE 183 HG13 0.15 0.05 -0.37 -0.04 1.21 1.00 2dioA1 ILE 183 HG23 0.23 0.01 -0.07 -0.04 0.93 1.05 2dioA1 ILE 183 HD13 0.31 -0.01 -0.12 -0.04 0.88 1.02 2dioA1 SER 184 H 0.03 0.09 0.11 -0.55 8.46 8.14 2dioA1 SER 184 HA 0.05 0.07 0.42 -0.75 4.49 4.28 2dioA1 SER 184 HB2 -0.06 -0.04 0.14 -0.04 3.95 3.94 2dioA1 SER 184 HB3 -0.03 0.03 0.03 -0.04 3.93 3.92 2dioA1 ASN 185 H 0.01 0.15 0.20 -0.55 8.53 8.35 2dioA1 ASN 185 HA -0.17 0.07 0.31 -0.75 4.76 4.23 2dioA1 ASN 185 HB2 -0.06 0.02 -0.10 -0.04 2.88 2.70 2dioA1 ASN 185 HB3 -0.09 0.02 0.13 -0.04 2.79 2.81 2dioA1 ASN 185 HD21 -0.04 0.01 -0.04 -0.04 7.03 6.93 2dioA1 ASN 185 HD22 -0.06 -0.00 -0.10 -0.04 7.74 7.54 2dioA1 TYR 186 H 0.15 0.28 -0.22 -0.55 8.29 7.94 2dioA1 TYR 186 HA 0.03 0.07 0.29 -0.75 4.56 4.20 2dioA1 TYR 186 HB2 -0.02 -0.03 -0.40 -0.04 3.06 2.57 2dioA1 TYR 186 HB3 0.01 0.09 0.05 -0.04 2.98 3.09 2dioA1 TYR 186 HD2 -0.02 0.15 -0.20 -0.04 7.15 7.04 2dioA1 TYR 186 HE2 -0.01 0.01 -0.07 -0.04 6.85 6.73 2dioA1 THR 187 H 0.10 0.26 0.36 -0.55 8.28 8.45 2dioA1 THR 187 HA -0.09 0.09 0.52 -0.75 4.39 4.16 2dioA1 THR 187 HB 0.04 -0.09 0.14 -0.04 4.32 4.37 2dioA1 THR 187 HG23 -0.16 0.01 -0.01 -0.04 1.22 1.01 2dioA1 ASN 188 H -0.11 0.10 0.06 -0.55 8.53 8.03 2dioA1 ASN 188 HA 0.01 0.20 0.42 -0.75 4.76 4.63 2dioA1 ASN 188 HB2 0.06 0.11 -0.30 -0.04 2.88 2.71 2dioA1 ASN 188 HB3 -0.09 -0.01 -0.01 -0.04 2.79 2.64 2dioA1 ASN 188 HD21 0.03 0.01 0.00 -0.04 7.03 7.03 2dioA1 ASN 188 HD22 -0.01 -0.03 0.00 -0.04 7.74 7.66