============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 13 0.900 30.695 89.647 47.724 -99.200 -91.000 PHE 20 1.000 29.600 72.326 37.817 -99.200 -91.000 PHE 26 1.000 31.092 73.616 50.647 -99.200 -91.000 PHE 58 1.000 19.642 79.263 57.031 -99.200 -91.000 TYR 70 0.840 38.058 73.618 48.846 -99.200 -91.000 TYR 82 0.840 10.667 86.778 51.154 -99.200 -91.000 HIS 110 0.900 47.626 58.924 51.475 -99.200 -91.000 PHE 118 1.000 46.054 67.393 55.614 -99.200 -91.000 TYR 133 0.840 46.335 60.182 61.126 -99.200 -91.000 PHE 138 1.000 52.670 67.404 52.600 -99.200 -91.000 HIS 140 0.900 46.999 77.723 49.951 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 7at1D1 GLY 8 HA2 0.02 -0.10 0.12 -0.51 4.01 3.54 7at1D1 GLY 8 HA3 0.04 -0.01 0.12 -0.51 4.01 3.65 7at1D1 VAL 9 H 0.01 0.08 -0.03 -0.55 8.24 7.75 7at1D1 VAL 9 HA 0.01 0.05 0.69 -0.75 4.13 4.12 7at1D1 VAL 9 HB 0.00 -0.01 0.06 -0.04 2.12 2.13 7at1D1 VAL 9 HG13 -0.01 -0.01 0.10 -0.04 0.97 1.01 7at1D1 VAL 9 HG23 -0.00 -0.01 0.01 -0.04 0.95 0.91 7at1D1 GLU 10 H 0.01 0.33 -0.08 -0.55 8.60 8.32 7at1D1 GLU 10 HA 0.02 0.00 0.18 -0.75 4.29 3.74 7at1D1 GLU 10 HB2 0.00 0.00 -0.14 -0.04 2.09 1.92 7at1D1 GLU 10 HB3 0.00 0.05 0.14 -0.04 1.99 2.15 7at1D1 GLU 10 HG2 -0.00 -0.02 -0.03 -0.04 2.34 2.24 7at1D1 GLU 10 HG3 0.01 -0.10 0.04 -0.04 2.34 2.25 7at1D1 ALA 11 H 0.03 0.16 0.01 -0.55 8.40 8.05 7at1D1 ALA 11 HA 0.06 0.07 0.26 -0.75 4.34 3.98 7at1D1 ALA 11 HB3 0.17 0.07 -0.13 -0.04 1.41 1.48 7at1D1 ILE 12 H -0.03 0.37 0.04 -0.55 8.25 8.08 7at1D1 ILE 12 HA -0.07 0.15 0.85 -0.75 4.18 4.35 7at1D1 ILE 12 HB -0.12 0.11 -0.11 -0.04 1.89 1.72 7at1D1 ILE 12 HG12 -0.08 -0.03 -0.20 -0.04 1.49 1.14 7at1D1 ILE 12 HG13 -0.13 -0.01 -0.63 -0.04 1.21 0.40 7at1D1 ILE 12 HG23 -0.05 0.00 -0.26 -0.04 0.93 0.57 7at1D1 ILE 12 HD13 -0.11 -0.00 -0.36 -0.04 0.88 0.37 7at1D1 LYS 13 H -0.24 0.16 0.12 -0.55 8.42 7.90 7at1D1 LYS 13 HA -1.41 0.05 0.58 -0.75 4.32 2.79 7at1D1 LYS 13 HB2 -0.17 0.08 0.13 -0.04 1.87 1.87 7at1D1 LYS 13 HB3 -0.14 -0.03 0.26 -0.04 1.79 1.83 7at1D1 LYS 13 HG2 -0.10 -0.07 -0.02 -0.04 1.46 1.23 7at1D1 LYS 13 HG3 -0.10 -0.01 0.10 -0.04 1.46 1.41 7at1D1 LYS 13 HD2 0.00 0.01 0.06 -0.04 1.69 1.72 7at1D1 LYS 13 HD3 0.03 0.02 0.03 -0.04 1.68 1.72 7at1D1 LYS 13 HE2 0.14 0.01 0.03 -0.04 2.99 3.13 7at1D1 LYS 13 HE3 0.08 0.03 0.02 -0.04 2.99 3.08 7at1D1 ARG 14 H -0.12 0.14 0.19 -0.55 8.46 8.12 7at1D1 ARG 14 HA -0.01 0.42 0.86 -0.75 4.34 4.85 7at1D1 ARG 14 HB2 0.05 -0.05 0.09 -0.04 1.90 1.94 7at1D1 ARG 14 HB3 0.01 -0.05 0.16 -0.04 1.80 1.88 7at1D1 ARG 14 HG2 0.17 -0.11 -0.12 -0.04 1.67 1.56 7at1D1 ARG 14 HG3 0.48 0.13 0.15 -0.04 1.67 2.40 7at1D1 ARG 14 HD2 0.09 -0.02 0.02 -0.04 3.22 3.27 7at1D1 ARG 14 HD3 0.24 0.02 -0.03 -0.04 3.22 3.41 7at1D1 GLY 15 H -0.11 0.66 0.38 -0.55 8.43 8.81 7at1D1 GLY 15 HA2 -0.63 -0.24 0.33 -0.51 4.01 2.97 7at1D1 GLY 15 HA3 -0.26 0.22 0.99 -0.51 4.01 4.45 7at1D1 THR 16 H -0.33 0.47 0.40 -0.55 8.28 8.27 7at1D1 THR 16 HA -0.14 0.45 1.14 -0.75 4.39 5.09 7at1D1 THR 16 HB -0.16 -0.00 0.18 -0.04 4.32 4.30 7at1D1 THR 16 HG23 -0.00 -0.03 -0.13 -0.04 1.22 1.02 7at1D1 VAL 17 H -0.03 0.54 0.33 -0.55 8.24 8.53 7at1D1 VAL 17 HA -0.03 0.24 0.89 -0.75 4.13 4.47 7at1D1 VAL 17 HB -0.01 -0.03 0.14 -0.04 2.12 2.17 7at1D1 VAL 17 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.81 7at1D1 VAL 17 HG23 -0.04 -0.01 -0.19 -0.04 0.95 0.67 7at1D1 ILE 18 H -0.00 0.57 0.21 -0.55 8.25 8.48 7at1D1 ILE 18 HA 0.04 0.27 0.90 -0.75 4.18 4.64 7at1D1 ILE 18 HB 0.03 -0.12 0.22 -0.04 1.89 1.98 7at1D1 ILE 18 HG12 0.05 0.00 -0.11 -0.04 1.49 1.40 7at1D1 ILE 18 HG13 0.02 -0.02 -0.13 -0.04 1.21 1.03 7at1D1 ILE 18 HG23 0.08 0.02 -0.09 -0.04 0.93 0.89 7at1D1 ILE 18 HD13 0.09 -0.01 -0.08 -0.04 0.88 0.84 7at1D1 ASP 19 H 0.04 0.65 0.28 -0.55 8.40 8.83 7at1D1 ASP 19 HA -0.06 0.12 0.88 -0.75 4.63 4.81 7at1D1 ASP 19 HB2 -0.06 0.01 -0.05 -0.04 2.71 2.57 7at1D1 ASP 19 HB3 -0.03 0.07 0.08 -0.04 2.70 2.78 7at1D1 HIS 20 H -0.21 0.14 0.13 -0.55 8.41 7.92 7at1D1 HIS 20 HA 0.01 0.01 0.25 -0.75 4.63 4.15 7at1D1 HIS 20 HB2 0.02 0.15 -0.21 -0.04 3.26 3.18 7at1D1 HIS 20 HB3 0.02 0.00 0.01 -0.04 3.20 3.19 7at1D1 HIS 20 HD2 0.01 -0.03 -0.04 -0.04 6.97 6.87 7at1D1 HIS 20 HE1 0.02 0.00 -0.06 -0.04 7.75 7.66 7at1D1 ILE 21 H 0.03 0.31 -0.08 -0.55 8.25 7.96 7at1D1 ILE 21 HA 0.06 0.17 0.53 -0.75 4.18 4.18 7at1D1 ILE 21 HB 0.02 -0.08 0.04 -0.04 1.89 1.82 7at1D1 ILE 21 HG12 0.04 0.04 -0.17 -0.04 1.49 1.36 7at1D1 ILE 21 HG13 0.03 0.02 -0.39 -0.04 1.21 0.83 7at1D1 ILE 21 HG23 0.01 0.02 -0.14 -0.04 0.93 0.79 7at1D1 ILE 21 HD13 0.01 -0.04 -0.23 -0.04 0.88 0.58 7at1D1 PRO 22 HA 0.03 0.16 0.55 -0.51 4.44 4.67 7at1D1 PRO 22 HB2 0.03 -0.00 0.05 -0.04 2.28 2.32 7at1D1 PRO 22 HB3 0.03 0.07 0.15 -0.04 2.02 2.22 7at1D1 PRO 22 HG2 0.05 0.09 0.15 -0.04 2.03 2.27 7at1D1 PRO 22 HG3 0.04 0.08 0.11 -0.04 2.03 2.22 7at1D1 PRO 22 HD2 0.04 0.06 0.22 -0.04 3.68 3.97 7at1D1 PRO 22 HD3 0.06 0.22 0.32 -0.04 3.65 4.20 7at1D1 ALA 23 H 0.02 0.31 0.18 -0.55 8.40 8.36 7at1D1 ALA 23 HA 0.00 -0.07 0.24 -0.75 4.34 3.76 7at1D1 ALA 23 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 7at1D1 GLN 24 H -0.01 0.07 0.11 -0.55 8.47 8.10 7at1D1 GLN 24 HA -0.01 -0.03 0.35 -0.75 4.36 3.91 7at1D1 GLN 24 HB2 -0.00 0.30 0.19 -0.04 2.15 2.60 7at1D1 GLN 24 HB3 -0.00 0.01 0.06 -0.04 2.02 2.05 7at1D1 GLN 24 HG2 -0.02 0.05 -0.01 -0.04 2.40 2.38 7at1D1 GLN 24 HG3 -0.04 -0.02 0.05 -0.04 2.39 2.34 7at1D1 GLN 24 HE21 -0.03 0.03 -0.03 -0.04 6.97 6.89 7at1D1 GLN 24 HE22 -0.06 0.01 0.00 -0.04 7.69 7.60 7at1D1 ILE 25 H 0.01 0.50 -0.53 -0.55 8.25 7.69 7at1D1 ILE 25 HA -0.01 0.04 0.37 -0.75 4.18 3.83 7at1D1 ILE 25 HB 0.02 0.11 0.06 -0.04 1.89 2.03 7at1D1 ILE 25 HG12 0.02 0.05 -0.04 -0.04 1.49 1.48 7at1D1 ILE 25 HG13 0.05 0.12 0.07 -0.04 1.21 1.41 7at1D1 ILE 25 HG23 -0.00 0.00 -0.13 -0.04 0.93 0.76 7at1D1 ILE 25 HD13 0.03 -0.01 0.00 -0.04 0.88 0.86 7at1D1 GLY 26 H 0.01 0.20 -0.30 -0.55 8.43 7.79 7at1D1 GLY 26 HA2 -0.02 0.07 0.15 -0.51 4.01 3.69 7at1D1 GLY 26 HA3 0.02 0.01 0.19 -0.51 4.01 3.72 7at1D1 PHE 27 H 0.14 0.20 -0.24 -0.55 8.34 7.89 7at1D1 PHE 27 HA -0.07 0.03 0.27 -0.75 4.62 4.10 7at1D1 PHE 27 HB2 -0.05 -0.04 0.06 -0.04 3.15 3.08 7at1D1 PHE 27 HB3 -0.06 0.10 0.02 -0.04 3.06 3.08 7at1D1 PHE 27 HD2 -0.05 -0.00 -0.09 -0.04 7.28 7.10 7at1D1 PHE 27 HE2 -0.03 0.02 -0.03 -0.04 7.38 7.30 7at1D1 PHE 27 HZ -0.03 0.02 -0.02 -0.04 7.32 7.25 7at1D1 LYS 28 H 0.03 0.33 -0.14 -0.55 8.42 8.08 7at1D1 LYS 28 HA -0.10 0.04 0.42 -0.75 4.32 3.92 7at1D1 LYS 28 HB2 -0.15 0.12 0.17 -0.04 1.87 1.97 7at1D1 LYS 28 HB3 -0.19 -0.00 0.07 -0.04 1.79 1.63 7at1D1 LYS 28 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.43 7at1D1 LYS 28 HG3 0.02 0.02 0.08 -0.04 1.46 1.54 7at1D1 LYS 28 HD2 -0.04 -0.00 0.01 -0.04 1.69 1.61 7at1D1 LYS 28 HD3 -0.06 0.02 0.02 -0.04 1.68 1.61 7at1D1 LYS 28 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 7at1D1 LYS 28 HE3 0.00 0.01 -0.09 -0.04 2.99 2.86 7at1D1 LEU 29 H -0.19 0.60 -0.18 -0.55 8.37 8.06 7at1D1 LEU 29 HA -0.63 -0.01 0.22 -0.75 4.35 3.18 7at1D1 LEU 29 HB2 -0.20 0.21 0.06 -0.04 1.64 1.68 7at1D1 LEU 29 HB3 -0.42 -0.06 -0.12 -0.04 1.64 1.00 7at1D1 LEU 29 HG -0.19 0.07 -0.14 -0.04 1.64 1.34 7at1D1 LEU 29 HD13 -0.06 -0.01 -0.13 -0.04 0.93 0.69 7at1D1 LEU 29 HD23 -0.48 -0.01 -0.10 -0.04 0.89 0.25 7at1D1 LEU 30 H -0.20 0.50 -0.13 -0.55 8.37 7.98 7at1D1 LEU 30 HA -0.14 -0.04 0.33 -0.75 4.35 3.75 7at1D1 LEU 30 HB2 -0.17 0.08 0.10 -0.04 1.64 1.60 7at1D1 LEU 30 HB3 -0.40 0.10 0.01 -0.04 1.64 1.31 7at1D1 LEU 30 HG -0.11 -0.01 -0.07 -0.04 1.64 1.41 7at1D1 LEU 30 HD13 -0.13 -0.02 -0.16 -0.04 0.93 0.59 7at1D1 LEU 30 HD23 -0.04 -0.01 -0.09 -0.04 0.89 0.71 7at1D1 SER 31 H -0.32 0.50 -0.26 -0.55 8.46 7.83 7at1D1 SER 31 HA -0.19 -0.02 0.40 -0.75 4.49 3.92 7at1D1 SER 31 HB2 -0.20 0.14 0.22 -0.04 3.95 4.07 7at1D1 SER 31 HB3 -0.16 -0.04 0.05 -0.04 3.93 3.74 7at1D1 LEU 32 H -0.25 0.77 0.10 -0.55 8.37 8.44 7at1D1 LEU 32 HA -0.06 0.03 0.37 -0.75 4.35 3.94 7at1D1 LEU 32 HB2 -0.51 0.00 0.09 -0.04 1.64 1.18 7at1D1 LEU 32 HB3 -0.06 -0.05 -0.04 -0.04 1.64 1.45 7at1D1 LEU 32 HG -0.32 0.13 -0.05 -0.04 1.64 1.36 7at1D1 LEU 32 HD13 -0.86 -0.02 -0.13 -0.04 0.93 -0.13 7at1D1 LEU 32 HD23 -0.14 -0.00 -0.01 -0.04 0.89 0.69 7at1D1 PHE 33 H -0.14 0.65 -0.19 -0.55 8.34 8.11 7at1D1 PHE 33 HA -0.02 0.11 0.60 -0.75 4.62 4.57 7at1D1 PHE 33 HB2 -0.03 0.08 0.04 -0.04 3.15 3.20 7at1D1 PHE 33 HB3 -0.01 -0.08 0.15 -0.04 3.06 3.07 7at1D1 PHE 33 HD2 0.00 0.02 -0.26 -0.04 7.28 7.01 7at1D1 PHE 33 HE2 0.07 -0.01 -0.09 -0.04 7.38 7.31 7at1D1 PHE 33 HZ 0.12 -0.01 -0.05 -0.04 7.32 7.33 7at1D1 LYS 34 H 0.02 0.51 -0.63 -0.55 8.42 7.76 7at1D1 LYS 34 HA -0.02 0.06 0.33 -0.75 4.32 3.93 7at1D1 LYS 34 HB2 0.03 0.06 -0.18 -0.04 1.87 1.75 7at1D1 LYS 34 HB3 0.01 -0.09 0.19 -0.04 1.79 1.86 7at1D1 LYS 34 HG2 0.03 0.20 -0.04 -0.04 1.46 1.61 7at1D1 LYS 34 HG3 0.03 -0.05 -0.05 -0.04 1.46 1.35 7at1D1 LYS 34 HD2 0.01 -0.01 0.03 -0.04 1.69 1.67 7at1D1 LYS 34 HD3 0.00 -0.07 0.04 -0.04 1.68 1.61 7at1D1 LYS 34 HE2 -0.02 0.26 0.10 -0.04 2.99 3.29 7at1D1 LYS 34 HE3 -0.02 -0.06 0.04 -0.04 2.99 2.91 7at1D1 LEU 35 H 0.00 0.34 -0.36 -0.55 8.37 7.80 7at1D1 LEU 35 HA 0.02 0.08 0.15 -0.75 4.35 3.85 7at1D1 LEU 35 HB2 -0.03 -0.01 -0.00 -0.04 1.64 1.56 7at1D1 LEU 35 HB3 -0.00 -0.05 -0.00 -0.04 1.64 1.55 7at1D1 LEU 35 HG 0.13 0.07 -0.12 -0.04 1.64 1.67 7at1D1 LEU 35 HD13 0.05 -0.03 -0.13 -0.04 0.93 0.78 7at1D1 LEU 35 HD23 0.08 -0.01 -0.07 -0.04 0.89 0.85 7at1D1 THR 36 H -0.05 0.12 -0.46 -0.55 8.28 7.34 7at1D1 THR 36 HA -0.03 0.10 0.68 -0.75 4.39 4.39 7at1D1 THR 36 HB -0.04 0.02 -0.02 -0.04 4.32 4.24 7at1D1 THR 36 HG23 -0.06 -0.01 -0.03 -0.04 1.22 1.08 7at1D1 GLU 37 H -0.01 0.61 -0.08 -0.55 8.60 8.58 7at1D1 GLU 37 HA -0.01 0.06 0.46 -0.75 4.29 4.04 7at1D1 GLU 37 HB2 -0.00 0.20 0.22 -0.04 2.09 2.47 7at1D1 GLU 37 HB3 -0.00 -0.06 0.22 -0.04 1.99 2.11 7at1D1 GLU 37 HG2 -0.00 -0.03 0.07 -0.04 2.34 2.34 7at1D1 GLU 37 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.30 7at1D1 THR 38 H -0.01 0.52 -0.16 -0.55 8.28 8.09 7at1D1 THR 38 HA -0.00 0.06 0.71 -0.75 4.39 4.40 7at1D1 THR 38 HB -0.01 0.15 -0.34 -0.04 4.32 4.08 7at1D1 THR 38 HG23 -0.01 -0.13 -0.03 -0.04 1.22 1.00 7at1D1 ASP 39 H -0.00 0.06 0.20 -0.55 8.40 8.11 7at1D1 ASP 39 HA -0.00 0.21 0.70 -0.75 4.63 4.78 7at1D1 ASP 39 HB2 -0.00 -0.00 -0.02 -0.04 2.71 2.65 7at1D1 ASP 39 HB3 -0.00 -0.02 0.05 -0.04 2.70 2.68 7at1D1 GLN 40 H -0.01 0.02 0.12 -0.55 8.47 8.05 7at1D1 GLN 40 HA -0.01 0.13 0.49 -0.75 4.36 4.22 7at1D1 GLN 40 HB2 -0.02 0.12 -0.04 -0.04 2.15 2.16 7at1D1 GLN 40 HB3 -0.02 -0.09 0.09 -0.04 2.02 1.97 7at1D1 GLN 40 HG2 -0.02 0.23 0.06 -0.04 2.40 2.64 7at1D1 GLN 40 HG3 -0.01 -0.08 0.01 -0.04 2.39 2.27 7at1D1 GLN 40 HE21 -0.01 -0.02 -0.00 -0.04 6.97 6.89 7at1D1 GLN 40 HE22 -0.03 0.17 -0.08 -0.04 7.69 7.72 7at1D1 ARG 41 H -0.01 0.05 0.17 -0.55 8.46 8.12 7at1D1 ARG 41 HA -0.01 0.08 0.29 -0.75 4.34 3.95 7at1D1 ARG 41 HB2 -0.01 -0.02 0.17 -0.04 1.90 2.00 7at1D1 ARG 41 HB3 -0.02 -0.05 0.11 -0.04 1.80 1.80 7at1D1 ARG 41 HG2 -0.00 0.04 0.03 -0.04 1.67 1.70 7at1D1 ARG 41 HG3 0.00 -0.02 0.01 -0.04 1.67 1.63 7at1D1 ARG 41 HD2 -0.01 0.04 -0.48 -0.04 3.22 2.73 7at1D1 ARG 41 HD3 -0.00 0.02 -0.12 -0.04 3.22 3.07 7at1D1 ILE 42 H -0.01 0.21 0.24 -0.55 8.25 8.14 7at1D1 ILE 42 HA -0.02 0.45 1.06 -0.75 4.18 4.92 7at1D1 ILE 42 HB -0.01 -0.04 0.06 -0.04 1.89 1.85 7at1D1 ILE 42 HG12 -0.02 -0.00 -0.20 -0.04 1.49 1.22 7at1D1 ILE 42 HG13 -0.01 0.11 -0.05 -0.04 1.21 1.21 7at1D1 ILE 42 HG23 -0.01 -0.02 -0.16 -0.04 0.93 0.70 7at1D1 ILE 42 HD13 -0.02 -0.02 -0.05 -0.04 0.88 0.75 7at1D1 THR 43 H -0.01 0.52 0.26 -0.55 8.28 8.50 7at1D1 THR 43 HA -0.00 0.15 0.80 -0.75 4.39 4.59 7at1D1 THR 43 HB -0.01 -0.02 0.08 -0.04 4.32 4.33 7at1D1 THR 43 HG23 -0.00 0.00 -0.11 -0.04 1.22 1.07 7at1D1 ILE 44 H 0.01 0.27 0.07 -0.55 8.25 8.05 7at1D1 ILE 44 HA 0.00 0.31 1.01 -0.75 4.18 4.75 7at1D1 ILE 44 HB 0.03 -0.00 0.09 -0.04 1.89 1.97 7at1D1 ILE 44 HG12 0.03 0.00 -0.09 -0.04 1.49 1.39 7at1D1 ILE 44 HG13 0.01 0.01 -0.19 -0.04 1.21 0.99 7at1D1 ILE 44 HG23 0.04 -0.01 -0.16 -0.04 0.93 0.76 7at1D1 ILE 44 HD13 0.01 -0.01 -0.21 -0.04 0.88 0.64 7at1D1 GLY 45 H -0.00 0.75 0.20 -0.55 8.43 8.84 7at1D1 GLY 45 HA2 -0.00 0.17 0.84 -0.51 4.01 4.52 7at1D1 GLY 45 HA3 -0.01 0.04 0.34 -0.51 4.01 3.87 7at1D1 LEU 46 H -0.01 0.28 -0.00 -0.55 8.37 8.09 7at1D1 LEU 46 HA -0.00 -0.01 0.94 -0.75 4.35 4.52 7at1D1 LEU 46 HB2 -0.03 0.06 0.10 -0.04 1.64 1.74 7at1D1 LEU 46 HB3 -0.03 -0.01 -0.01 -0.04 1.64 1.55 7at1D1 LEU 46 HG 0.01 0.03 -0.15 -0.04 1.64 1.49 7at1D1 LEU 46 HD13 -0.07 0.01 -0.03 -0.04 0.93 0.81 7at1D1 LEU 46 HD23 0.04 -0.01 -0.10 -0.04 0.89 0.78 7at1D1 ASN 47 H -0.01 0.12 0.17 -0.55 8.53 8.26 7at1D1 ASN 47 HA -0.01 0.04 0.32 -0.75 4.76 4.37 7at1D1 ASN 47 HB2 -0.02 -0.09 -0.40 -0.04 2.88 2.33 7at1D1 ASN 47 HB3 -0.02 0.08 0.21 -0.04 2.79 3.02 7at1D1 ASN 47 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.97 7at1D1 ASN 47 HD22 -0.01 -0.12 0.00 -0.04 7.74 7.57 7at1D1 LEU 48 H -0.01 0.44 0.12 -0.55 8.37 8.37 7at1D1 LEU 48 HA -0.01 0.14 0.62 -0.75 4.35 4.35 7at1D1 LEU 48 HB2 -0.01 -0.02 -0.07 -0.04 1.64 1.49 7at1D1 LEU 48 HB3 -0.01 0.06 0.04 -0.04 1.64 1.68 7at1D1 LEU 48 HG -0.01 -0.06 -0.33 -0.04 1.64 1.20 7at1D1 LEU 48 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.78 7at1D1 LEU 48 HD23 -0.01 0.02 -0.12 -0.04 0.89 0.73 7at1D1 PRO 49 HA 0.00 0.44 0.72 -0.51 4.44 5.10 7at1D1 PRO 49 HB2 0.00 -0.03 0.06 -0.04 2.28 2.27 7at1D1 PRO 49 HB3 0.00 -0.02 0.11 -0.04 2.02 2.07 7at1D1 PRO 49 HG2 -0.00 0.02 0.08 -0.04 2.03 2.09 7at1D1 PRO 49 HG3 -0.00 0.07 0.04 -0.04 2.03 2.10 7at1D1 PRO 49 HD2 -0.01 0.07 0.21 -0.04 3.68 3.91 7at1D1 PRO 49 HD3 -0.01 0.18 0.24 -0.04 3.65 4.02 7at1D1 SER 50 H 0.01 0.29 0.04 -0.55 8.46 8.25 7at1D1 SER 50 HA 0.03 0.07 0.39 -0.75 4.49 4.22 7at1D1 SER 50 HB2 0.07 -0.05 -0.06 -0.04 3.95 3.87 7at1D1 SER 50 HB3 0.03 0.11 -0.16 -0.04 3.93 3.86 7at1D1 GLY 51 H 0.02 0.21 0.04 -0.55 8.43 8.15 7at1D1 GLY 51 HA2 0.01 0.06 0.35 -0.51 4.01 3.93 7at1D1 GLY 51 HA3 0.02 0.07 0.34 -0.51 4.01 3.93 7at1D1 GLU 52 H 0.03 0.08 -0.08 -0.55 8.60 8.08 7at1D1 GLU 52 HA 0.01 0.08 0.50 -0.75 4.29 4.13 7at1D1 GLU 52 HB2 0.01 0.03 0.05 -0.04 2.09 2.14 7at1D1 GLU 52 HB3 0.02 -0.04 0.08 -0.04 1.99 2.01 7at1D1 GLU 52 HG2 0.02 0.06 -0.28 -0.04 2.34 2.10 7at1D1 GLU 52 HG3 0.01 0.02 -0.06 -0.04 2.34 2.27 7at1D1 MET 53 H 0.03 0.46 0.01 -0.55 8.47 8.42 7at1D1 MET 53 HA 0.02 0.15 0.53 -0.75 4.52 4.46 7at1D1 MET 53 HB2 0.03 -0.05 -0.06 -0.04 2.15 2.03 7at1D1 MET 53 HB3 0.03 0.00 0.12 -0.04 2.03 2.13 7at1D1 MET 53 HG2 0.01 0.08 -0.18 -0.04 2.63 2.50 7at1D1 MET 53 HG3 0.02 -0.03 0.01 -0.04 2.56 2.52 7at1D1 MET 53 HE3 0.01 -0.02 0.08 -0.04 2.10 2.13 7at1D1 GLY 54 H 0.02 0.31 -0.15 -0.55 8.43 8.06 7at1D1 GLY 54 HA2 0.01 -0.09 0.23 -0.51 4.01 3.65 7at1D1 GLY 54 HA3 0.01 0.08 0.27 -0.51 4.01 3.86 7at1D1 ARG 55 H 0.01 0.41 0.33 -0.55 8.46 8.66 7at1D1 ARG 55 HA 0.01 0.45 0.95 -0.75 4.34 4.99 7at1D1 ARG 55 HB2 -0.00 -0.07 0.01 -0.04 1.90 1.80 7at1D1 ARG 55 HB3 0.00 0.01 -0.06 -0.04 1.80 1.71 7at1D1 ARG 55 HG2 0.01 0.11 0.25 -0.04 1.67 2.00 7at1D1 ARG 55 HG3 0.00 -0.13 0.09 -0.04 1.67 1.59 7at1D1 ARG 55 HD2 -0.00 0.01 0.01 -0.04 3.22 3.20 7at1D1 ARG 55 HD3 0.00 0.01 0.04 -0.04 3.22 3.23 7at1D1 LYS 56 H 0.00 0.77 0.23 -0.55 8.42 8.87 7at1D1 LYS 56 HA 0.02 0.24 0.74 -0.75 4.32 4.56 7at1D1 LYS 56 HB2 0.02 -0.04 0.05 -0.04 1.87 1.85 7at1D1 LYS 56 HB3 0.03 -0.02 -0.24 -0.04 1.79 1.53 7at1D1 LYS 56 HG2 -0.01 0.20 -0.35 -0.04 1.46 1.27 7at1D1 LYS 56 HG3 -0.02 -0.07 -0.38 -0.04 1.46 0.95 7at1D1 LYS 56 HD2 -0.10 -0.23 0.01 -0.04 1.69 1.32 7at1D1 LYS 56 HD3 -0.02 -0.03 -0.07 -0.04 1.68 1.52 7at1D1 LYS 56 HE2 -0.15 -0.06 -0.01 -0.04 2.99 2.73 7at1D1 LYS 56 HE3 -0.04 0.30 0.00 -0.04 2.99 3.21 7at1D1 ASP 57 H 0.01 0.66 0.25 -0.55 8.40 8.78 7at1D1 ASP 57 HA -0.00 0.19 1.01 -0.75 4.63 5.07 7at1D1 ASP 57 HB2 0.01 0.01 -0.03 -0.04 2.71 2.65 7at1D1 ASP 57 HB3 0.01 0.02 0.05 -0.04 2.70 2.74 7at1D1 LEU 58 H -0.00 0.53 0.27 -0.55 8.37 8.61 7at1D1 LEU 58 HA -0.02 0.28 0.98 -0.75 4.35 4.85 7at1D1 LEU 58 HB2 -0.04 -0.01 -0.15 -0.04 1.64 1.41 7at1D1 LEU 58 HB3 -0.02 -0.07 0.11 -0.04 1.64 1.62 7at1D1 LEU 58 HG -0.02 0.03 -0.33 -0.04 1.64 1.28 7at1D1 LEU 58 HD13 -0.05 0.06 -0.03 -0.04 0.93 0.86 7at1D1 LEU 58 HD23 -0.03 0.00 -0.08 -0.04 0.89 0.75 7at1D1 ILE 59 H -0.00 0.53 0.32 -0.55 8.25 8.54 7at1D1 ILE 59 HA -0.00 0.19 1.03 -0.75 4.18 4.64 7at1D1 ILE 59 HB 0.00 -0.02 0.12 -0.04 1.89 1.95 7at1D1 ILE 59 HG12 -0.00 0.01 -0.12 -0.04 1.49 1.33 7at1D1 ILE 59 HG13 -0.00 -0.12 -0.32 -0.04 1.21 0.73 7at1D1 ILE 59 HG23 -0.01 0.00 -0.07 -0.04 0.93 0.81 7at1D1 ILE 59 HD13 -0.04 0.01 -0.08 -0.04 0.88 0.74 7at1D1 LYS 60 H -0.01 0.54 0.26 -0.55 8.42 8.65 7at1D1 LYS 60 HA -0.04 0.23 0.96 -0.75 4.32 4.71 7at1D1 LYS 60 HB2 -0.02 -0.08 0.21 -0.04 1.87 1.94 7at1D1 LYS 60 HB3 -0.03 0.00 -0.06 -0.04 1.79 1.66 7at1D1 LYS 60 HG2 -0.02 0.03 -0.02 -0.04 1.46 1.40 7at1D1 LYS 60 HG3 -0.02 -0.03 -0.32 -0.04 1.46 1.06 7at1D1 LYS 60 HD2 -0.01 -0.07 -0.08 -0.04 1.69 1.49 7at1D1 LYS 60 HD3 -0.02 -0.03 -0.16 -0.04 1.68 1.43 7at1D1 LYS 60 HE2 -0.02 -0.06 -0.10 -0.04 2.99 2.77 7at1D1 LYS 60 HE3 -0.01 0.04 -0.04 -0.04 2.99 2.93 7at1D1 ILE 61 H -0.07 0.53 0.22 -0.55 8.25 8.38 7at1D1 ILE 61 HA -0.04 0.19 0.78 -0.75 4.18 4.35 7at1D1 ILE 61 HB -0.10 -0.03 0.10 -0.04 1.89 1.81 7at1D1 ILE 61 HG12 -0.01 0.03 -0.09 -0.04 1.49 1.37 7at1D1 ILE 61 HG13 -0.02 -0.05 -0.16 -0.04 1.21 0.94 7at1D1 ILE 61 HG23 -0.04 0.04 -0.08 -0.04 0.93 0.81 7at1D1 ILE 61 HD13 -0.02 0.01 -0.09 -0.04 0.88 0.74 7at1D1 GLU 62 H -0.05 0.72 0.27 -0.55 8.60 9.00 7at1D1 GLU 62 HA -0.10 0.07 0.82 -0.75 4.29 4.33 7at1D1 GLU 62 HB2 -0.04 0.06 0.14 -0.04 2.09 2.20 7at1D1 GLU 62 HB3 -0.04 -0.09 0.20 -0.04 1.99 2.03 7at1D1 GLU 62 HG2 -0.05 0.03 -0.09 -0.04 2.34 2.19 7at1D1 GLU 62 HG3 -0.06 -0.07 0.14 -0.04 2.34 2.32 7at1D1 ASN 63 H -0.12 0.75 0.36 -0.55 8.53 8.96 7at1D1 ASN 63 HA -0.06 -0.08 0.09 -0.75 4.76 3.96 7at1D1 ASN 63 HB2 -0.02 0.11 -0.01 -0.04 2.88 2.92 7at1D1 ASN 63 HB3 0.01 -0.01 0.17 -0.04 2.79 2.91 7at1D1 ASN 63 HD21 -0.01 -0.03 0.05 -0.04 7.03 6.99 7at1D1 ASN 63 HD22 -0.01 0.05 -0.00 -0.04 7.74 7.74 7at1D1 THR 64 H -0.32 0.12 -0.18 -0.55 8.28 7.34 7at1D1 THR 64 HA -0.01 0.06 0.35 -0.75 4.39 4.03 7at1D1 THR 64 HB -0.10 -0.07 -0.19 -0.04 4.32 3.92 7at1D1 THR 64 HG23 -0.01 0.00 -0.13 -0.04 1.22 1.04 7at1D1 PHE 65 H 0.13 0.26 0.10 -0.55 8.34 8.28 7at1D1 PHE 65 HA -0.00 0.16 0.83 -0.75 4.62 4.85 7at1D1 PHE 65 HB2 -0.01 -0.00 -0.05 -0.04 3.15 3.05 7at1D1 PHE 65 HB3 -0.01 0.06 -0.06 -0.04 3.06 3.01 7at1D1 PHE 65 HD2 -0.01 0.00 -0.11 -0.04 7.28 7.12 7at1D1 PHE 65 HE2 -0.02 -0.06 -0.03 -0.04 7.38 7.24 7at1D1 PHE 65 HZ -0.02 0.19 0.09 -0.04 7.32 7.53 7at1D1 LEU 66 H 0.11 0.13 0.06 -0.55 8.37 8.12 7at1D1 LEU 66 HA 0.00 0.12 0.52 -0.75 4.35 4.24 7at1D1 LEU 66 HB2 0.04 -0.01 0.04 -0.04 1.64 1.67 7at1D1 LEU 66 HB3 -0.06 0.02 -0.08 -0.04 1.64 1.48 7at1D1 LEU 66 HG 0.04 -0.02 -0.05 -0.04 1.64 1.58 7at1D1 LEU 66 HD13 0.08 0.00 -0.13 -0.04 0.93 0.85 7at1D1 LEU 66 HD23 0.03 0.01 -0.11 -0.04 0.89 0.78 7at1D1 SER 67 H -0.05 0.15 0.17 -0.55 8.46 8.19 7at1D1 SER 67 HA -0.01 0.15 0.67 -0.75 4.49 4.54 7at1D1 SER 67 HB2 -0.03 -0.02 0.09 -0.04 3.95 3.95 7at1D1 SER 67 HB3 -0.02 0.12 0.11 -0.04 3.93 4.10 7at1D1 GLU 68 H -0.02 0.20 0.13 -0.55 8.60 8.36 7at1D1 GLU 68 HA -0.02 0.09 0.30 -0.75 4.29 3.91 7at1D1 GLU 68 HB2 -0.02 -0.04 0.16 -0.04 2.09 2.14 7at1D1 GLU 68 HB3 -0.01 0.06 0.00 -0.04 1.99 2.00 7at1D1 GLU 68 HG2 -0.01 0.04 0.04 -0.04 2.34 2.37 7at1D1 GLU 68 HG3 -0.01 0.04 0.06 -0.04 2.34 2.39 7at1D1 ASP 69 H -0.04 0.11 -0.14 -0.55 8.40 7.79 7at1D1 ASP 69 HA -0.02 0.06 0.36 -0.75 4.63 4.27 7at1D1 ASP 69 HB2 -0.03 0.08 0.03 -0.04 2.71 2.75 7at1D1 ASP 69 HB3 -0.02 0.02 0.09 -0.04 2.70 2.75 7at1D1 GLN 70 H -0.18 0.32 -0.13 -0.55 8.47 7.93 7at1D1 GLN 70 HA -0.58 0.04 0.22 -0.75 4.36 3.29 7at1D1 GLN 70 HB2 -0.34 0.11 0.11 -0.04 2.15 1.99 7at1D1 GLN 70 HB3 -1.14 -0.00 0.01 -0.04 2.02 0.86 7at1D1 GLN 70 HG2 -0.99 0.07 0.03 -0.04 2.40 1.47 7at1D1 GLN 70 HG3 -0.37 -0.09 0.04 -0.04 2.39 1.93 7at1D1 GLN 70 HE21 -0.06 0.01 0.05 -0.04 6.97 6.93 7at1D1 GLN 70 HE22 -0.10 0.07 0.02 -0.04 7.69 7.64 7at1D1 VAL 71 H -0.10 0.34 -0.32 -0.55 8.24 7.62 7at1D1 VAL 71 HA 0.02 0.02 0.28 -0.75 4.13 3.70 7at1D1 VAL 71 HB -0.01 0.12 0.03 -0.04 2.12 2.22 7at1D1 VAL 71 HG13 0.03 -0.00 -0.07 -0.04 0.97 0.89 7at1D1 VAL 71 HG23 -0.00 0.01 -0.19 -0.04 0.95 0.72 7at1D1 ASP 72 H -0.02 0.46 -0.12 -0.55 8.40 8.17 7at1D1 ASP 72 HA 0.01 0.13 0.60 -0.75 4.63 4.61 7at1D1 ASP 72 HB2 0.00 0.08 0.16 -0.04 2.71 2.91 7at1D1 ASP 72 HB3 0.01 -0.02 0.05 -0.04 2.70 2.70 7at1D1 GLN 73 H 0.03 0.61 -0.04 -0.55 8.47 8.52 7at1D1 GLN 73 HA 0.05 0.02 0.48 -0.75 4.36 4.14 7at1D1 GLN 73 HB2 0.20 0.13 0.17 -0.04 2.15 2.62 7at1D1 GLN 73 HB3 0.54 -0.03 -0.02 -0.04 2.02 2.47 7at1D1 GLN 73 HG2 0.15 -0.05 -0.03 -0.04 2.40 2.44 7at1D1 GLN 73 HG3 0.06 0.13 -0.01 -0.04 2.39 2.53 7at1D1 GLN 73 HE21 0.26 0.07 -0.09 -0.04 6.97 7.17 7at1D1 GLN 73 HE22 0.40 -0.01 -0.08 -0.04 7.69 7.96 7at1D1 LEU 74 H 0.21 0.73 -0.06 -0.55 8.37 8.71 7at1D1 LEU 74 HA 0.34 -0.07 0.17 -0.75 4.35 4.05 7at1D1 LEU 74 HB2 0.29 0.06 0.07 -0.04 1.64 2.02 7at1D1 LEU 74 HB3 0.13 0.22 0.07 -0.04 1.64 2.02 7at1D1 LEU 74 HG 0.15 0.05 -0.08 -0.04 1.64 1.71 7at1D1 LEU 74 HD13 0.24 -0.04 -0.08 -0.04 0.93 1.02 7at1D1 LEU 74 HD23 0.11 -0.01 -0.13 -0.04 0.89 0.83 7at1D1 ALA 75 H 0.07 0.31 -0.53 -0.55 8.40 7.70 7at1D1 ALA 75 HA 0.04 0.07 0.19 -0.75 4.34 3.88 7at1D1 ALA 75 HB3 0.01 0.04 -0.15 -0.04 1.41 1.27 7at1D1 LEU 76 H -0.04 0.46 -0.24 -0.55 8.37 8.00 7at1D1 LEU 76 HA -0.08 0.03 0.54 -0.75 4.35 4.09 7at1D1 LEU 76 HB2 -0.15 0.11 0.13 -0.04 1.64 1.69 7at1D1 LEU 76 HB3 -0.42 -0.01 -0.10 -0.04 1.64 1.07 7at1D1 LEU 76 HG -0.09 -0.02 -0.03 -0.04 1.64 1.45 7at1D1 LEU 76 HD13 -0.10 -0.01 -0.09 -0.04 0.93 0.68 7at1D1 LEU 76 HD23 -0.08 -0.02 0.00 -0.04 0.89 0.75 7at1D1 TYR 77 H 0.03 0.35 -0.19 -0.55 8.29 7.93 7at1D1 TYR 77 HA 0.04 0.20 1.04 -0.75 4.56 5.10 7at1D1 TYR 77 HB2 0.05 -0.01 -0.07 -0.04 3.06 2.98 7at1D1 TYR 77 HB3 -0.00 -0.08 -0.06 -0.04 2.98 2.79 7at1D1 TYR 77 HD2 0.07 -0.02 -0.13 -0.04 7.15 7.03 7at1D1 TYR 77 HE2 0.06 -0.00 -0.07 -0.04 6.85 6.79 7at1D1 ALA 78 H 0.12 0.79 -0.03 -0.55 8.40 8.74 7at1D1 ALA 78 HA 0.08 0.10 0.75 -0.75 4.34 4.52 7at1D1 ALA 78 HB3 0.09 -0.02 0.01 -0.04 1.41 1.44 7at1D1 PRO 79 HA 0.03 0.10 0.35 -0.51 4.44 4.41 7at1D1 PRO 79 HB2 0.01 -0.01 0.01 -0.04 2.28 2.24 7at1D1 PRO 79 HB3 0.00 0.14 0.14 -0.04 2.02 2.26 7at1D1 PRO 79 HG2 0.02 -0.06 0.05 -0.04 2.03 2.00 7at1D1 PRO 79 HG3 0.01 0.01 0.03 -0.04 2.03 2.05 7at1D1 PRO 79 HD2 0.05 0.08 -0.02 -0.04 3.68 3.76 7at1D1 PRO 79 HD3 0.03 0.26 -0.11 -0.04 3.65 3.79 7at1D1 GLN 80 H 0.04 0.01 -0.31 -0.55 8.47 7.65 7at1D1 GLN 80 HA -0.01 0.02 0.41 -0.75 4.36 4.03 7at1D1 GLN 80 HB2 0.05 0.21 0.09 -0.04 2.15 2.47 7at1D1 GLN 80 HB3 0.01 -0.07 0.08 -0.04 2.02 2.00 7at1D1 GLN 80 HG2 0.03 -0.04 0.05 -0.04 2.40 2.41 7at1D1 GLN 80 HG3 0.03 -0.03 0.03 -0.04 2.39 2.38 7at1D1 GLN 80 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 7at1D1 GLN 80 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.64 7at1D1 ALA 81 H 0.06 0.26 -0.22 -0.55 8.40 7.96 7at1D1 ALA 81 HA 0.13 0.11 0.13 -0.75 4.34 3.96 7at1D1 ALA 81 HB3 0.08 -0.05 -0.01 -0.04 1.41 1.39 7at1D1 THR 82 H 0.15 0.40 0.18 -0.55 8.28 8.46 7at1D1 THR 82 HA 0.07 0.30 0.97 -0.75 4.39 4.98 7at1D1 THR 82 HB 0.16 -0.13 0.00 -0.04 4.32 4.31 7at1D1 THR 82 HG23 0.06 -0.01 -0.21 -0.04 1.22 1.02 7at1D1 VAL 83 H 0.06 0.69 0.30 -0.55 8.24 8.75 7at1D1 VAL 83 HA 0.06 0.10 0.86 -0.75 4.13 4.39 7at1D1 VAL 83 HB 0.06 0.06 0.16 -0.04 2.12 2.36 7at1D1 VAL 83 HG13 0.07 -0.03 -0.15 -0.04 0.97 0.82 7at1D1 VAL 83 HG23 0.08 -0.00 -0.07 -0.04 0.95 0.92 7at1D1 ASN 84 H 0.04 0.63 0.34 -0.55 8.53 8.99 7at1D1 ASN 84 HA 0.06 0.26 1.15 -0.75 4.76 5.48 7at1D1 ASN 84 HB2 0.02 -0.08 0.26 -0.04 2.88 3.04 7at1D1 ASN 84 HB3 0.04 0.04 0.04 -0.04 2.79 2.87 7at1D1 ASN 84 HD21 0.04 -0.03 -0.05 -0.04 7.03 6.95 7at1D1 ASN 84 HD22 0.02 -0.03 -0.02 -0.04 7.74 7.67 7at1D1 ARG 85 H 0.09 0.55 0.19 -0.55 8.46 8.74 7at1D1 ARG 85 HA 0.31 0.10 0.70 -0.75 4.34 4.70 7at1D1 ARG 85 HB2 0.10 -0.08 0.17 -0.04 1.90 2.05 7at1D1 ARG 85 HB3 0.19 0.01 0.00 -0.04 1.80 1.97 7at1D1 ARG 85 HG2 0.29 -0.01 -0.04 -0.04 1.67 1.86 7at1D1 ARG 85 HG3 0.13 0.01 -0.13 -0.04 1.67 1.65 7at1D1 ARG 85 HD2 0.05 0.01 -0.09 -0.04 3.22 3.15 7at1D1 ARG 85 HD3 0.04 -0.01 -0.09 -0.04 3.22 3.12 7at1D1 ILE 86 H 0.10 0.78 0.42 -0.55 8.25 9.01 7at1D1 ILE 86 HA 0.05 0.23 1.01 -0.75 4.18 4.72 7at1D1 ILE 86 HB -0.06 -0.09 -0.12 -0.04 1.89 1.58 7at1D1 ILE 86 HG12 -0.02 0.10 -0.23 -0.04 1.49 1.30 7at1D1 ILE 86 HG13 -0.03 -0.05 -0.24 -0.04 1.21 0.85 7at1D1 ILE 86 HG23 -0.06 0.07 -0.37 -0.04 0.93 0.54 7at1D1 ILE 86 HD13 0.02 0.01 -0.23 -0.04 0.88 0.63 7at1D1 ASP 87 H 0.04 0.75 0.21 -0.55 8.40 8.86 7at1D1 ASP 87 HA 0.06 0.00 0.87 -0.75 4.63 4.81 7at1D1 ASP 87 HB2 0.07 -0.00 -0.10 -0.04 2.71 2.64 7at1D1 ASP 87 HB3 0.04 0.02 0.08 -0.04 2.70 2.80 7at1D1 ASN 88 H -0.06 0.06 -0.12 -0.55 8.53 7.86 7at1D1 ASN 88 HA -0.11 -0.07 0.38 -0.75 4.76 4.20 7at1D1 ASN 88 HB2 0.04 -0.04 -0.02 -0.04 2.88 2.81 7at1D1 ASN 88 HB3 0.06 0.12 0.16 -0.04 2.79 3.09 7at1D1 ASN 88 HD21 0.16 -0.00 0.02 -0.04 7.03 7.17 7at1D1 ASN 88 HD22 0.15 0.02 0.16 -0.04 7.74 8.03 7at1D1 TYR 89 H -0.41 0.51 0.11 -0.55 8.29 7.96 7at1D1 TYR 89 HA 0.02 0.16 0.30 -0.75 4.56 4.29 7at1D1 TYR 89 HB2 0.01 0.12 -0.10 -0.04 3.06 3.05 7at1D1 TYR 89 HB3 0.01 -0.01 0.06 -0.04 2.98 3.01 7at1D1 TYR 89 HD2 0.01 0.06 -0.24 -0.04 7.15 6.94 7at1D1 TYR 89 HE2 0.01 -0.00 -0.19 -0.04 6.85 6.63 7at1D1 GLU 90 H 0.07 0.49 -0.81 -0.55 8.60 7.80 7at1D1 GLU 90 HA 0.07 0.01 0.55 -0.75 4.29 4.17 7at1D1 GLU 90 HB2 0.06 0.05 0.13 -0.04 2.09 2.30 7at1D1 GLU 90 HB3 0.05 0.10 0.14 -0.04 1.99 2.24 7at1D1 GLU 90 HG2 0.03 -0.04 -0.03 -0.04 2.34 2.26 7at1D1 GLU 90 HG3 0.04 0.05 -0.20 -0.04 2.34 2.19 7at1D1 VAL 91 H 0.04 0.17 0.11 -0.55 8.24 8.01 7at1D1 VAL 91 HA 0.04 0.10 0.63 -0.75 4.13 4.16 7at1D1 VAL 91 HB 0.04 -0.02 0.16 -0.04 2.12 2.25 7at1D1 VAL 91 HG13 0.04 -0.02 -0.16 -0.04 0.97 0.79 7at1D1 VAL 91 HG23 0.04 0.01 0.00 -0.04 0.95 0.96 7at1D1 VAL 92 H 0.05 0.37 0.23 -0.55 8.24 8.34 7at1D1 VAL 92 HA 0.03 0.02 0.39 -0.75 4.13 3.82 7at1D1 VAL 92 HB 0.05 0.03 -0.01 -0.04 2.12 2.15 7at1D1 VAL 92 HG13 0.00 -0.02 -0.11 -0.04 0.97 0.80 7at1D1 VAL 92 HG23 0.03 0.01 -0.02 -0.04 0.95 0.93 7at1D1 GLY 93 H 0.05 0.49 0.06 -0.55 8.43 8.49 7at1D1 GLY 93 HA2 0.03 0.17 0.61 -0.51 4.01 4.31 7at1D1 GLY 93 HA3 0.03 -0.02 0.24 -0.51 4.01 3.76 7at1D1 LYS 94 H 0.03 0.34 0.08 -0.55 8.42 8.31 7at1D1 LYS 94 HA 0.05 0.20 0.81 -0.75 4.32 4.62 7at1D1 LYS 94 HB2 0.04 0.01 -0.16 -0.04 1.87 1.73 7at1D1 LYS 94 HB3 0.03 -0.01 0.10 -0.04 1.79 1.87 7at1D1 LYS 94 HG2 0.04 -0.00 -0.11 -0.04 1.46 1.36 7at1D1 LYS 94 HG3 0.06 0.04 -0.09 -0.04 1.46 1.43 7at1D1 LYS 94 HD2 0.08 -0.00 -0.06 -0.04 1.69 1.66 7at1D1 LYS 94 HD3 0.05 -0.00 -0.05 -0.04 1.68 1.64 7at1D1 LYS 94 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.94 7at1D1 LYS 94 HE3 0.04 0.00 -0.05 -0.04 2.99 2.94 7at1D1 SER 95 H 0.05 0.73 0.25 -0.55 8.46 8.94 7at1D1 SER 95 HA 0.03 0.09 0.83 -0.75 4.49 4.68 7at1D1 SER 95 HB2 0.03 0.02 -0.08 -0.04 3.95 3.89 7at1D1 SER 95 HB3 0.02 0.02 0.01 -0.04 3.93 3.94 7at1D1 ARG 96 H 0.02 0.17 0.18 -0.55 8.46 8.27 7at1D1 ARG 96 HA 0.03 0.33 0.88 -0.75 4.34 4.82 7at1D1 ARG 96 HB2 0.01 -0.13 0.08 -0.04 1.90 1.82 7at1D1 ARG 96 HB3 0.01 -0.05 0.13 -0.04 1.80 1.85 7at1D1 ARG 96 HG2 0.00 0.17 0.09 -0.04 1.67 1.90 7at1D1 ARG 96 HG3 0.01 0.27 0.09 -0.04 1.67 2.00 7at1D1 ARG 96 HD2 -0.02 -0.10 0.02 -0.04 3.22 3.08 7at1D1 ARG 96 HD3 -0.04 0.06 0.04 -0.04 3.22 3.24 7at1D1 PRO 97 HA 0.02 -0.03 0.50 -0.51 4.44 4.42 7at1D1 PRO 97 HB2 0.03 0.03 -0.02 -0.04 2.28 2.27 7at1D1 PRO 97 HB3 0.04 -0.04 0.05 -0.04 2.02 2.03 7at1D1 PRO 97 HG2 0.03 0.05 -0.02 -0.04 2.03 2.05 7at1D1 PRO 97 HG3 0.06 0.00 -0.21 -0.04 2.03 1.85 7at1D1 PRO 97 HD2 0.04 0.46 0.27 -0.04 3.68 4.40 7at1D1 PRO 97 HD3 0.05 0.00 0.10 -0.04 3.65 3.76 7at1D1 SER 98 H 0.01 0.19 0.17 -0.55 8.46 8.29 7at1D1 SER 98 HA -0.00 0.18 0.79 -0.75 4.49 4.71 7at1D1 SER 98 HB2 0.00 -0.02 -0.05 -0.04 3.95 3.84 7at1D1 SER 98 HB3 -0.00 0.04 -0.05 -0.04 3.93 3.88 7at1D1 LEU 99 H -0.01 0.09 0.09 -0.55 8.37 8.00 7at1D1 LEU 99 HA -0.01 0.10 0.33 -0.75 4.35 4.01 7at1D1 LEU 99 HB2 -0.02 -0.06 0.12 -0.04 1.64 1.65 7at1D1 LEU 99 HB3 -0.02 0.11 -0.03 -0.04 1.64 1.66 7at1D1 LEU 99 HG -0.03 0.02 -0.04 -0.04 1.64 1.54 7at1D1 LEU 99 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.76 7at1D1 LEU 99 HD23 -0.04 0.02 -0.17 -0.04 0.89 0.65 7at1D1 PRO 100 HA 0.00 0.13 0.69 -0.51 4.44 4.75 7at1D1 PRO 100 HB2 0.01 -0.08 0.18 -0.04 2.28 2.35 7at1D1 PRO 100 HB3 0.00 0.02 0.13 -0.04 2.02 2.13 7at1D1 PRO 100 HG2 0.01 0.03 -0.13 -0.04 2.03 1.90 7at1D1 PRO 100 HG3 0.01 -0.03 0.05 -0.04 2.03 2.01 7at1D1 PRO 100 HD2 -0.01 0.07 0.15 -0.04 3.68 3.85 7at1D1 PRO 100 HD3 -0.00 0.22 0.23 -0.04 3.65 4.06 7at1D1 GLU 101 H 0.00 0.08 0.17 -0.55 8.60 8.30 7at1D1 GLU 101 HA 0.00 0.19 0.75 -0.75 4.29 4.48 7at1D1 GLU 101 HB2 0.00 -0.05 0.18 -0.04 2.09 2.19 7at1D1 GLU 101 HB3 0.00 -0.00 0.08 -0.04 1.99 2.03 7at1D1 GLU 101 HG2 -0.00 0.00 0.07 -0.04 2.34 2.37 7at1D1 GLU 101 HG3 -0.00 -0.01 0.06 -0.04 2.34 2.35 7at1D1 ARG 102 H 0.02 0.14 0.09 -0.55 8.46 8.16 7at1D1 ARG 102 HA 0.05 0.39 0.99 -0.75 4.34 5.02 7at1D1 ARG 102 HB2 0.01 -0.08 -0.19 -0.04 1.90 1.60 7at1D1 ARG 102 HB3 0.02 -0.05 -0.06 -0.04 1.80 1.67 7at1D1 ARG 102 HG2 0.02 -0.06 -0.14 -0.04 1.67 1.44 7at1D1 ARG 102 HG3 0.02 0.12 -0.24 -0.04 1.67 1.53 7at1D1 ARG 102 HD2 -0.03 0.01 -0.14 -0.04 3.22 3.01 7at1D1 ARG 102 HD3 -0.01 -0.03 -0.11 -0.04 3.22 3.03 7at1D1 ILE 103 H 0.12 0.52 0.29 -0.55 8.25 8.63 7at1D1 ILE 103 HA 0.06 0.16 0.78 -0.75 4.18 4.42 7at1D1 ILE 103 HB 0.14 -0.08 0.06 -0.04 1.89 1.97 7at1D1 ILE 103 HG12 0.04 -0.03 -0.37 -0.04 1.49 1.09 7at1D1 ILE 103 HG13 -0.00 0.01 -0.13 -0.04 1.21 1.06 7at1D1 ILE 103 HG23 0.06 0.00 -0.11 -0.04 0.93 0.85 7at1D1 ILE 103 HD13 0.01 0.03 -0.10 -0.04 0.88 0.78 7at1D1 ASP 104 H 0.07 0.19 0.10 -0.55 8.40 8.21 7at1D1 ASP 104 HA 0.11 0.26 1.05 -0.75 4.63 5.30 7at1D1 ASP 104 HB2 0.05 -0.03 0.04 -0.04 2.71 2.72 7at1D1 ASP 104 HB3 0.06 0.05 0.09 -0.04 2.70 2.85 7at1D1 ASN 105 H 0.10 0.52 0.17 -0.55 8.53 8.78 7at1D1 ASN 105 HA 0.11 -0.04 0.40 -0.75 4.76 4.48 7at1D1 ASN 105 HB2 0.06 0.07 0.24 -0.04 2.88 3.21 7at1D1 ASN 105 HB3 0.06 -0.04 0.15 -0.04 2.79 2.92 7at1D1 ASN 105 HD21 0.04 -0.01 -0.12 -0.04 7.03 6.89 7at1D1 ASN 105 HD22 0.04 0.01 -0.04 -0.04 7.74 7.71 7at1D1 VAL 106 H 0.12 0.05 -0.18 -0.55 8.24 7.67 7at1D1 VAL 106 HA 0.09 0.28 0.78 -0.75 4.13 4.53 7at1D1 VAL 106 HB 0.13 0.01 0.01 -0.04 2.12 2.23 7at1D1 VAL 106 HG13 0.10 0.01 -0.05 -0.04 0.97 0.98 7at1D1 VAL 106 HG23 0.13 0.01 -0.15 -0.04 0.95 0.89 7at1D1 LEU 107 H 0.16 -0.10 -0.12 -0.55 8.37 7.76 7at1D1 LEU 107 HA 0.02 0.23 0.61 -0.75 4.35 4.46 7at1D1 LEU 107 HB2 0.10 -0.10 -0.08 -0.04 1.64 1.51 7at1D1 LEU 107 HB3 -0.46 -0.01 -0.20 -0.04 1.64 0.92 7at1D1 LEU 107 HG -0.26 0.12 -0.10 -0.04 1.64 1.36 7at1D1 LEU 107 HD13 -0.02 0.02 -0.20 -0.04 0.93 0.69 7at1D1 LEU 107 HD23 -0.37 -0.02 -0.14 -0.04 0.89 0.33 7at1D1 VAL 108 H 0.00 0.31 0.10 -0.55 8.24 8.10 7at1D1 VAL 108 HA 0.22 0.08 0.80 -0.75 4.13 4.47 7at1D1 VAL 108 HB 0.04 0.06 0.03 -0.04 2.12 2.21 7at1D1 VAL 108 HG13 0.10 0.01 -0.14 -0.04 0.97 0.90 7at1D1 VAL 108 HG23 0.08 0.02 -0.21 -0.04 0.95 0.80 7at1D1 CYS 109 H 0.31 0.09 0.04 -0.55 8.50 8.40 7at1D1 CYS 109 HA 0.39 0.09 0.26 -0.75 4.58 4.56 7at1D1 CYS 109 HB2 0.20 -0.05 0.10 -0.04 2.97 3.17 7at1D1 CYS 109 HB3 0.01 0.06 0.12 -0.04 2.97 3.12 7at1D1 PRO 110 HA -0.17 0.18 0.44 -0.51 4.44 4.39 7at1D1 PRO 110 HB2 -1.60 -0.06 -0.03 -0.04 2.28 0.55 7at1D1 PRO 110 HB3 -0.40 0.06 0.04 -0.04 2.02 1.68 7at1D1 PRO 110 HG2 -0.81 -0.07 -0.03 -0.04 2.03 1.07 7at1D1 PRO 110 HG3 -0.35 0.22 -0.06 -0.04 2.03 1.79 7at1D1 PRO 110 HD2 -0.88 -0.01 0.14 -0.04 3.68 2.88 7at1D1 PRO 110 HD3 -0.21 0.28 0.21 -0.04 3.65 3.88 7at1D1 ASN 111 H 0.00 -0.01 -0.35 -0.55 8.53 7.63 7at1D1 ASN 111 HA 0.18 0.08 0.48 -0.75 4.76 4.74 7at1D1 ASN 111 HB2 0.54 0.05 0.03 -0.04 2.88 3.46 7at1D1 ASN 111 HB3 0.24 -0.09 0.10 -0.04 2.79 3.01 7at1D1 ASN 111 HD21 0.08 0.14 -0.15 -0.04 7.03 7.06 7at1D1 ASN 111 HD22 0.13 -0.10 -0.02 -0.04 7.74 7.71 7at1D1 SER 112 H 0.10 0.22 0.26 -0.55 8.46 8.50 7at1D1 SER 112 HA 0.16 0.15 0.38 -0.75 4.49 4.43 7at1D1 SER 112 HB2 0.06 0.02 -0.01 -0.04 3.95 3.97 7at1D1 SER 112 HB3 0.03 0.06 0.13 -0.04 3.93 4.12 7at1D1 ASN 113 H 0.10 0.01 -0.37 -0.55 8.53 7.72 7at1D1 ASN 113 HA 0.07 0.25 0.68 -0.75 4.76 5.01 7at1D1 ASN 113 HB2 0.05 -0.02 0.00 -0.04 2.88 2.87 7at1D1 ASN 113 HB3 0.05 -0.04 0.03 -0.04 2.79 2.79 7at1D1 ASN 113 HD21 0.02 0.01 0.03 -0.04 7.03 7.05 7at1D1 ASN 113 HD22 0.03 -0.03 0.04 -0.04 7.74 7.74 7at1D1 CYS 114 H 0.05 0.40 -0.52 -0.55 8.50 7.89 7at1D1 CYS 114 HA -0.02 0.08 0.63 -0.75 4.58 4.52 7at1D1 CYS 114 HB2 -0.05 0.05 0.12 -0.04 2.97 3.05 7at1D1 CYS 114 HB3 -0.56 0.10 0.05 -0.04 2.97 2.52 7at1D1 ILE 115 H -0.07 0.08 0.16 -0.55 8.25 7.87 7at1D1 ILE 115 HA -0.06 0.22 0.42 -0.75 4.18 4.00 7at1D1 ILE 115 HB -0.04 0.04 0.06 -0.04 1.89 1.91 7at1D1 ILE 115 HG12 -0.07 0.02 -0.03 -0.04 1.49 1.37 7at1D1 ILE 115 HG13 -0.10 -0.02 0.03 -0.04 1.21 1.07 7at1D1 ILE 115 HG23 -0.18 -0.01 -0.11 -0.04 0.93 0.58 7at1D1 ILE 115 HD13 -0.03 0.02 -0.02 -0.04 0.88 0.82 7at1D1 SER 116 H -0.28 -0.06 -0.15 -0.55 8.46 7.42 7at1D1 SER 116 HA -0.41 0.13 0.22 -0.75 4.49 3.67 7at1D1 SER 116 HB2 -0.14 0.12 0.05 -0.04 3.95 3.93 7at1D1 SER 116 HB3 -0.30 -0.10 0.11 -0.04 3.93 3.60 7at1D1 HIS 117 H -0.24 0.07 -0.47 -0.55 8.41 7.22 7at1D1 HIS 117 HA -0.02 0.08 0.30 -0.75 4.63 4.24 7at1D1 HIS 117 HB2 -0.01 0.11 0.06 -0.04 3.26 3.38 7at1D1 HIS 117 HB3 -0.01 0.03 0.03 -0.04 3.20 3.21 7at1D1 HIS 117 HD2 0.01 0.21 0.03 -0.04 6.97 7.17 7at1D1 HIS 117 HE1 0.04 0.02 0.01 -0.04 7.75 7.77 7at1D1 ALA 118 H 0.01 0.20 -0.17 -0.55 8.40 7.89 7at1D1 ALA 118 HA 0.02 0.12 0.46 -0.75 4.34 4.19 7at1D1 ALA 118 HB3 0.01 -0.01 0.06 -0.04 1.41 1.42 7at1D1 GLU 119 H -0.06 0.32 -0.16 -0.55 8.60 8.16 7at1D1 GLU 119 HA -0.03 0.25 1.03 -0.75 4.29 4.78 7at1D1 GLU 119 HB2 -0.12 0.00 -0.03 -0.04 2.09 1.90 7at1D1 GLU 119 HB3 -0.06 0.00 -0.07 -0.04 1.99 1.82 7at1D1 GLU 119 HG2 -0.04 -0.07 -0.30 -0.04 2.34 1.89 7at1D1 GLU 119 HG3 -0.06 -0.06 -0.08 -0.04 2.34 2.10 7at1D1 PRO 120 HA -0.01 0.10 0.40 -0.51 4.44 4.42 7at1D1 PRO 120 HB2 -0.01 -0.02 0.22 -0.04 2.28 2.44 7at1D1 PRO 120 HB3 -0.00 0.02 0.12 -0.04 2.02 2.12 7at1D1 PRO 120 HG2 -0.01 0.01 0.09 -0.04 2.03 2.08 7at1D1 PRO 120 HG3 -0.01 0.07 0.06 -0.04 2.03 2.11 7at1D1 PRO 120 HD2 -0.02 0.06 0.14 -0.04 3.68 3.82 7at1D1 PRO 120 HD3 -0.02 0.20 0.26 -0.04 3.65 4.05 7at1D1 VAL 121 H -0.05 0.71 0.37 -0.55 8.24 8.71 7at1D1 VAL 121 HA 0.01 0.13 0.92 -0.75 4.13 4.42 7at1D1 VAL 121 HB -0.03 0.08 -0.11 -0.04 2.12 2.03 7at1D1 VAL 121 HG13 -0.02 -0.02 -0.20 -0.04 0.97 0.69 7at1D1 VAL 121 HG23 -0.38 -0.01 -0.12 -0.04 0.95 0.39 7at1D1 SER 122 H 0.06 0.13 0.14 -0.55 8.46 8.24 7at1D1 SER 122 HA 0.06 0.09 0.65 -0.75 4.49 4.53 7at1D1 SER 122 HB2 0.06 -0.01 0.20 -0.04 3.95 4.15 7at1D1 SER 122 HB3 0.07 0.04 0.07 -0.04 3.93 4.07 7at1D1 SER 123 H 0.10 0.15 0.22 -0.55 8.46 8.39 7at1D1 SER 123 HA 0.18 0.02 0.53 -0.75 4.49 4.47 7at1D1 SER 123 HB2 0.20 -0.04 -0.01 -0.04 3.95 4.06 7at1D1 SER 123 HB3 0.14 0.01 0.12 -0.04 3.93 4.16 7at1D1 SER 124 H -0.18 0.18 0.24 -0.55 8.46 8.15 7at1D1 SER 124 HA 0.07 0.29 0.70 -0.75 4.49 4.79 7at1D1 SER 124 HB2 -0.01 0.12 -0.27 -0.04 3.95 3.75 7at1D1 SER 124 HB3 -0.15 -0.08 0.03 -0.04 3.93 3.69 7at1D1 PHE 125 H 0.17 0.59 0.30 -0.55 8.34 8.84 7at1D1 PHE 125 HA 0.03 0.37 0.97 -0.75 4.62 5.24 7at1D1 PHE 125 HB2 0.04 -0.02 0.04 -0.04 3.15 3.17 7at1D1 PHE 125 HB3 0.05 0.04 -0.11 -0.04 3.06 3.00 7at1D1 PHE 125 HD2 0.09 0.01 -0.44 -0.04 7.28 6.90 7at1D1 PHE 125 HE2 0.15 0.06 -0.29 -0.04 7.38 7.26 7at1D1 PHE 125 HZ 0.07 -0.08 -0.32 -0.04 7.32 6.95 7at1D1 ALA 126 H 0.07 0.62 0.30 -0.55 8.40 8.84 7at1D1 ALA 126 HA 0.04 0.22 0.86 -0.75 4.34 4.70 7at1D1 ALA 126 HB3 0.01 -0.01 0.08 -0.04 1.41 1.46 7at1D1 VAL 127 H 0.03 0.77 0.25 -0.55 8.24 8.74 7at1D1 VAL 127 HA 0.04 0.17 0.92 -0.75 4.13 4.51 7at1D1 VAL 127 HB 0.01 0.27 0.07 -0.04 2.12 2.43 7at1D1 VAL 127 HG13 -0.02 -0.04 -0.21 -0.04 0.97 0.66 7at1D1 VAL 127 HG23 0.04 -0.02 -0.35 -0.04 0.95 0.58 7at1D1 ARG 128 H 0.02 0.67 0.29 -0.55 8.46 8.89 7at1D1 ARG 128 HA -0.00 0.11 0.77 -0.75 4.34 4.47 7at1D1 ARG 128 HB2 0.00 0.00 0.03 -0.04 1.90 1.89 7at1D1 ARG 128 HB3 0.01 0.03 0.15 -0.04 1.80 1.95 7at1D1 ARG 128 HG2 0.00 -0.12 -0.16 -0.04 1.67 1.34 7at1D1 ARG 128 HG3 -0.00 0.11 -0.25 -0.04 1.67 1.48 7at1D1 ARG 128 HD2 -0.00 -0.02 -0.06 -0.04 3.22 3.10 7at1D1 ARG 128 HD3 -0.00 0.03 -0.03 -0.04 3.22 3.18 7at1D1 LYS 129 H -0.01 0.22 0.07 -0.55 8.42 8.15 7at1D1 LYS 129 HA -0.04 0.06 0.71 -0.75 4.32 4.29 7at1D1 LYS 129 HB2 -0.02 -0.04 0.19 -0.04 1.87 1.97 7at1D1 LYS 129 HB3 -0.03 0.06 0.04 -0.04 1.79 1.81 7at1D1 LYS 129 HG2 -0.03 0.00 0.00 -0.04 1.46 1.40 7at1D1 LYS 129 HG3 -0.03 -0.00 -0.11 -0.04 1.46 1.27 7at1D1 LYS 129 HD2 -0.01 0.01 0.09 -0.04 1.69 1.74 7at1D1 LYS 129 HD3 -0.01 -0.05 0.06 -0.04 1.68 1.64 7at1D1 LYS 129 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 7at1D1 LYS 129 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.87 7at1D1 ARG 130 H -0.03 0.39 0.39 -0.55 8.46 8.66 7at1D1 ARG 130 HA -0.01 0.11 0.78 -0.75 4.34 4.47 7at1D1 ARG 130 HB2 0.00 -0.03 0.12 -0.04 1.90 1.95 7at1D1 ARG 130 HB3 0.00 -0.09 0.11 -0.04 1.80 1.78 7at1D1 ARG 130 HG2 0.00 0.03 -0.03 -0.04 1.67 1.63 7at1D1 ARG 130 HG3 0.01 0.03 0.03 -0.04 1.67 1.69 7at1D1 ARG 130 HD2 0.02 0.00 -0.07 -0.04 3.22 3.13 7at1D1 ARG 130 HD3 0.03 -0.06 -0.11 -0.04 3.22 3.04 7at1D1 ALA 131 H -0.00 0.14 0.14 -0.55 8.40 8.13 7at1D1 ALA 131 HA -0.01 0.12 0.34 -0.75 4.34 4.03 7at1D1 ALA 131 HB3 -0.00 0.00 0.08 -0.04 1.41 1.45 7at1D1 ASN 132 H 0.00 -0.07 -0.39 -0.55 8.53 7.52 7at1D1 ASN 132 HA 0.01 0.20 0.76 -0.75 4.76 4.98 7at1D1 ASN 132 HB2 0.01 -0.02 0.00 -0.04 2.88 2.84 7at1D1 ASN 132 HB3 0.02 -0.06 0.02 -0.04 2.79 2.73 7at1D1 ASN 132 HD21 0.04 -0.01 -0.08 -0.04 7.03 6.94 7at1D1 ASN 132 HD22 0.04 -0.05 -0.19 -0.04 7.74 7.50 7at1D1 ASP 133 H -0.00 0.18 -0.03 -0.55 8.40 8.00 7at1D1 ASP 133 HA -0.05 0.18 0.50 -0.75 4.63 4.50 7at1D1 ASP 133 HB2 0.23 -0.07 0.18 -0.04 2.71 3.01 7at1D1 ASP 133 HB3 0.11 0.18 -0.29 -0.04 2.70 2.66 7at1D1 ILE 134 H -0.54 0.12 0.18 -0.55 8.25 7.47 7at1D1 ILE 134 HA -0.09 0.19 0.93 -0.75 4.18 4.45 7at1D1 ILE 134 HB -0.51 -0.09 0.19 -0.04 1.89 1.44 7at1D1 ILE 134 HG12 -0.17 0.06 -0.04 -0.04 1.49 1.30 7at1D1 ILE 134 HG13 -0.36 -0.12 -0.10 -0.04 1.21 0.59 7at1D1 ILE 134 HG23 -0.06 0.02 -0.19 -0.04 0.93 0.66 7at1D1 ILE 134 HD13 -0.36 0.03 0.01 -0.04 0.88 0.52 7at1D1 ALA 135 H 0.00 0.76 0.42 -0.55 8.40 9.03 7at1D1 ALA 135 HA 0.08 0.21 0.85 -0.75 4.34 4.72 7at1D1 ALA 135 HB3 0.03 -0.03 0.07 -0.04 1.41 1.43 7at1D1 LEU 136 H 0.13 0.54 0.32 -0.55 8.37 8.82 7at1D1 LEU 136 HA 0.13 0.44 0.98 -0.75 4.35 5.15 7at1D1 LEU 136 HB2 0.10 -0.08 0.04 -0.04 1.64 1.66 7at1D1 LEU 136 HB3 0.22 -0.03 -0.11 -0.04 1.64 1.67 7at1D1 LEU 136 HG 0.04 -0.01 -0.40 -0.04 1.64 1.23 7at1D1 LEU 136 HD13 -0.12 -0.01 -0.13 -0.04 0.93 0.63 7at1D1 LEU 136 HD23 0.04 0.02 -0.23 -0.04 0.89 0.69 7at1D1 LYS 137 H 0.16 0.60 0.33 -0.55 8.42 8.96 7at1D1 LYS 137 HA 0.12 0.28 1.08 -0.75 4.32 5.04 7at1D1 LYS 137 HB2 0.03 -0.01 -0.01 -0.04 1.87 1.84 7at1D1 LYS 137 HB3 0.01 -0.07 0.05 -0.04 1.79 1.74 7at1D1 LYS 137 HG2 -0.03 0.07 -0.28 -0.04 1.46 1.18 7at1D1 LYS 137 HG3 -0.03 -0.05 -0.23 -0.04 1.46 1.11 7at1D1 LYS 137 HD2 -0.01 -0.06 -0.06 -0.04 1.69 1.51 7at1D1 LYS 137 HD3 -0.03 0.01 -0.09 -0.04 1.68 1.53 7at1D1 LYS 137 HE2 -0.03 -0.05 -0.03 -0.04 2.99 2.84 7at1D1 LYS 137 HE3 -0.03 -0.04 -0.03 -0.04 2.99 2.85 7at1D1 CYS 138 H 0.11 0.62 0.22 -0.55 8.50 8.89 7at1D1 CYS 138 HA -0.70 0.18 0.69 -0.75 4.58 4.00 7at1D1 CYS 138 HB2 0.15 0.10 0.15 -0.04 2.97 3.33 7at1D1 CYS 138 HB3 0.04 -0.09 0.15 -0.04 2.97 3.03 7at1D1 LYS 139 H -0.39 0.45 0.38 -0.55 8.42 8.31 7at1D1 LYS 139 HA -0.24 0.13 0.44 -0.75 4.32 3.89 7at1D1 LYS 139 HB2 -0.32 0.02 0.08 -0.04 1.87 1.62 7at1D1 LYS 139 HB3 -0.65 -0.12 0.16 -0.04 1.79 1.13 7at1D1 LYS 139 HG2 -1.15 -0.01 -0.21 -0.04 1.46 0.06 7at1D1 LYS 139 HG3 -0.40 0.03 0.01 -0.04 1.46 1.05 7at1D1 LYS 139 HD2 -0.21 -0.02 -0.05 -0.04 1.69 1.38 7at1D1 LYS 139 HD3 -0.29 0.00 -0.05 -0.04 1.68 1.30 7at1D1 LYS 139 HE2 -0.19 0.00 -0.03 -0.04 2.99 2.72 7at1D1 LYS 139 HE3 -0.10 -0.01 -0.04 -0.04 2.99 2.79 7at1D1 TYR 140 H -0.09 -0.08 -0.07 -0.55 8.29 7.49 7at1D1 TYR 140 HA -0.06 0.27 0.71 -0.75 4.56 4.73 7at1D1 TYR 140 HB2 -0.10 -0.19 0.23 -0.04 3.06 2.96 7at1D1 TYR 140 HB3 -0.06 0.04 0.08 -0.04 2.98 2.99 7at1D1 TYR 140 HD2 -0.09 -0.04 0.05 -0.04 7.15 7.02 7at1D1 TYR 140 HE2 -0.06 0.07 -0.00 -0.04 6.85 6.82 7at1D1 CYS 141 H 0.08 -0.00 0.10 -0.55 8.50 8.12 7at1D1 CYS 141 HA 0.04 0.24 0.25 -0.75 4.58 4.35 7at1D1 CYS 141 HB2 0.05 0.12 0.13 -0.04 2.97 3.24 7at1D1 CYS 141 HB3 0.05 -0.12 0.16 -0.04 2.97 3.02 7at1D1 GLU 142 H -0.02 0.03 -0.70 -0.55 8.60 7.36 7at1D1 GLU 142 HA -0.05 0.31 0.17 -0.75 4.29 3.97 7at1D1 GLU 142 HB2 -0.03 0.14 -0.17 -0.04 2.09 1.99 7at1D1 GLU 142 HB3 -0.04 -0.05 0.13 -0.04 1.99 1.99 7at1D1 GLU 142 HG2 -0.05 0.02 -0.04 -0.04 2.34 2.22 7at1D1 GLU 142 HG3 -0.04 0.16 -0.24 -0.04 2.34 2.18 7at1D1 LYS 143 H -0.02 -0.07 -0.49 -0.55 8.42 7.29 7at1D1 LYS 143 HA -0.19 0.13 0.66 -0.75 4.32 4.16 7at1D1 LYS 143 HB2 -0.06 -0.15 0.05 -0.04 1.87 1.67 7at1D1 LYS 143 HB3 -0.85 0.06 -0.02 -0.04 1.79 0.94 7at1D1 LYS 143 HG2 -0.15 0.03 0.03 -0.04 1.46 1.33 7at1D1 LYS 143 HG3 -0.09 0.10 -0.05 -0.04 1.46 1.38 7at1D1 LYS 143 HD2 0.06 -0.08 -0.02 -0.04 1.69 1.61 7at1D1 LYS 143 HD3 0.09 -0.05 -0.01 -0.04 1.68 1.67 7at1D1 LYS 143 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 7at1D1 LYS 143 HE3 -0.00 0.14 0.01 -0.04 2.99 3.10 7at1D1 GLU 144 H -0.30 0.19 0.23 -0.55 8.60 8.17 7at1D1 GLU 144 HA -0.03 0.23 0.90 -0.75 4.29 4.63 7at1D1 GLU 144 HB2 -0.07 0.06 -0.00 -0.04 2.09 2.04 7at1D1 GLU 144 HB3 -0.10 -0.03 0.12 -0.04 1.99 1.94 7at1D1 GLU 144 HG2 -0.00 -0.01 -0.22 -0.04 2.34 2.07 7at1D1 GLU 144 HG3 0.02 0.01 -0.27 -0.04 2.34 2.06 7at1D1 PHE 145 H 0.18 0.68 0.36 -0.55 8.34 9.01 7at1D1 PHE 145 HA 0.05 0.21 1.04 -0.75 4.62 5.16 7at1D1 PHE 145 HB2 0.06 0.03 0.03 -0.04 3.15 3.22 7at1D1 PHE 145 HB3 0.03 -0.02 0.14 -0.04 3.06 3.17 7at1D1 PHE 145 HD2 0.14 0.06 -0.05 -0.04 7.28 7.38 7at1D1 PHE 145 HE2 0.11 -0.02 -0.07 -0.04 7.38 7.35 7at1D1 PHE 145 HZ 0.08 -0.06 -0.07 -0.04 7.32 7.23 7at1D1 SER 146 H 0.19 0.14 0.22 -0.55 8.46 8.46 7at1D1 SER 146 HA 0.13 0.21 0.74 -0.75 4.49 4.81 7at1D1 SER 146 HB2 0.08 0.10 0.13 -0.04 3.95 4.22 7at1D1 SER 146 HB3 0.07 -0.03 0.20 -0.04 3.93 4.13 7at1D1 HIS 147 H 0.34 0.49 0.32 -0.55 8.41 9.02 7at1D1 HIS 147 HA -0.04 0.02 0.20 -0.75 4.63 4.05 7at1D1 HIS 147 HB2 -0.07 0.06 0.09 -0.04 3.26 3.30 7at1D1 HIS 147 HB3 -0.03 0.17 0.17 -0.04 3.20 3.47 7at1D1 HIS 147 HD2 -0.05 0.16 -0.01 -0.04 6.97 7.02 7at1D1 HIS 147 HE1 -0.00 0.07 0.07 -0.04 7.75 7.85 7at1D1 ASN 148 H -0.23 -0.00 -0.41 -0.55 8.53 7.34 7at1D1 ASN 148 HA -0.34 0.17 0.48 -0.75 4.76 4.31 7at1D1 ASN 148 HB2 -0.09 -0.09 0.07 -0.04 2.88 2.73 7at1D1 ASN 148 HB3 -0.11 0.07 0.03 -0.04 2.79 2.73 7at1D1 ASN 148 HD21 0.09 0.08 0.03 -0.04 7.03 7.18 7at1D1 ASN 148 HD22 -0.01 -0.10 0.02 -0.04 7.74 7.61 7at1D1 VAL 149 H -0.04 0.19 -0.15 -0.55 8.24 7.69 7at1D1 VAL 149 HA -0.05 0.07 0.21 -0.75 4.13 3.61 7at1D1 VAL 149 HB 0.03 0.08 0.21 -0.04 2.12 2.40 7at1D1 VAL 149 HG13 -0.04 0.01 -0.03 -0.04 0.97 0.87 7at1D1 VAL 149 HG23 0.05 -0.03 0.10 -0.04 0.95 1.02 7at1D1 VAL 150 H -0.06 0.31 -0.08 -0.55 8.24 7.86 7at1D1 VAL 150 HA -0.18 0.08 0.32 -0.75 4.13 3.60 7at1D1 VAL 150 HB -0.13 0.04 0.01 -0.04 2.12 2.00 7at1D1 VAL 150 HG13 -0.44 0.01 -0.11 -0.04 0.97 0.39 7at1D1 VAL 150 HG23 -0.09 0.00 -0.08 -0.04 0.95 0.74 7at1D1 LEU 151 H -0.09 0.38 -0.49 -0.55 8.37 7.62 7at1D1 LEU 151 HA -0.00 0.14 0.52 -0.75 4.35 4.25 7at1D1 LEU 151 HB2 -0.06 0.10 0.12 -0.04 1.64 1.76 7at1D1 LEU 151 HB3 0.08 -0.08 0.16 -0.04 1.64 1.77 7at1D1 LEU 151 HG -0.07 -0.01 -0.01 -0.04 1.64 1.52 7at1D1 LEU 151 HD13 -0.05 -0.01 -0.01 -0.04 0.93 0.82 7at1D1 LEU 151 HD23 -0.03 -0.01 -0.15 -0.04 0.89 0.65 7at1D1 ALA 152 H -0.06 0.37 -0.60 -0.55 8.40 7.57 7at1D1 ALA 152 HA -0.03 -0.06 0.37 -0.75 4.34 3.87 7at1D1 ALA 152 HB3 -0.04 -0.01 0.14 -0.04 1.41 1.46 7at1D1 ASN 153 H -0.01 0.22 0.29 -0.55 8.53 8.49 7at1D1 ASN 153 HA -0.01 0.17 0.55 -0.75 4.76 4.73 7at1D1 ASN 153 HB2 -0.01 -0.04 0.08 -0.04 2.88 2.86 7at1D1 ASN 153 HB3 0.00 0.09 0.07 -0.04 2.79 2.91 7at1D1 ASN 153 HD21 -0.00 -0.02 0.05 -0.04 7.03 7.01 7at1D1 ASN 153 HD22 -0.01 -0.04 0.08 -0.04 7.74 7.72