============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 17 1.000 -8.913 0.986 -13.871 -99.200 -91.000 PHE 18 1.000 -8.403 -1.781 -9.680 -99.200 -91.000 PHE 33 1.000 2.109 5.230 3.979 -99.200 -91.000 TYR 37 0.840 7.673 8.234 -4.499 -99.200 -91.000 TYR 65 0.840 -4.918 -9.620 2.860 -99.200 -91.000 PHE 74 1.000 -3.326 -4.045 -11.561 -99.200 -91.000 HIS 79 0.900 -5.068 -2.469 0.790 -99.200 -91.000 HIS 83 0.900 -5.385 -1.171 11.746 -99.200 -91.000 TYR 88 0.840 9.448 -10.565 14.855 -99.200 -91.000 TYR 89 0.840 12.575 -13.137 9.348 -99.200 -91.000 HIS 90 0.900 12.014 -4.721 10.543 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dz7A10 ALA 1 HA -0.01 -0.03 0.15 -0.75 4.34 3.70 1dz7A10 ALA 1 HB3 -0.01 -0.02 0.07 -0.04 1.41 1.41 1dz7A10 PRO 2 HA -0.01 0.01 0.48 -0.51 4.44 4.41 1dz7A10 PRO 2 HB2 -0.00 -0.02 0.00 -0.04 2.28 2.22 1dz7A10 PRO 2 HB3 -0.00 -0.01 0.08 -0.04 2.02 2.04 1dz7A10 PRO 2 HG2 -0.00 -0.01 0.07 -0.04 2.03 2.04 1dz7A10 PRO 2 HG3 -0.00 0.04 0.06 -0.04 2.03 2.09 1dz7A10 PRO 2 HD2 -0.01 0.03 0.15 -0.04 3.68 3.81 1dz7A10 PRO 2 HD3 -0.00 0.27 0.16 -0.04 3.65 4.03 1dz7A10 ASP 3 H -0.01 0.08 0.20 -0.55 8.40 8.12 1dz7A10 ASP 3 HA -0.01 -0.01 0.32 -0.75 4.63 4.17 1dz7A10 ASP 3 HB2 -0.01 0.05 -0.50 -0.04 2.71 2.21 1dz7A10 ASP 3 HB3 -0.01 0.03 0.20 -0.04 2.70 2.88 1dz7A10 VAL 4 H -0.01 0.11 0.06 -0.55 8.24 7.85 1dz7A10 VAL 4 HA -0.01 0.22 0.89 -0.75 4.13 4.48 1dz7A10 VAL 4 HB -0.01 -0.02 0.11 -0.04 2.12 2.17 1dz7A10 VAL 4 HG13 -0.01 0.02 -0.04 -0.04 0.97 0.90 1dz7A10 VAL 4 HG23 -0.01 -0.04 -0.05 -0.04 0.95 0.82 1dz7A10 GLN 5 H -0.02 0.23 -0.07 -0.55 8.47 8.07 1dz7A10 GLN 5 HA -0.01 -0.06 0.39 -0.75 4.36 3.92 1dz7A10 GLN 5 HB2 -0.02 0.01 0.09 -0.04 2.15 2.19 1dz7A10 GLN 5 HB3 -0.03 0.15 -0.02 -0.04 2.02 2.09 1dz7A10 GLN 5 HG2 -0.01 -0.04 -0.02 -0.04 2.40 2.28 1dz7A10 GLN 5 HG3 -0.02 0.03 -0.06 -0.04 2.39 2.31 1dz7A10 GLN 5 HE21 -0.01 -0.07 0.03 -0.04 6.97 6.87 1dz7A10 GLN 5 HE22 -0.02 -0.04 -0.02 -0.04 7.69 7.58 1dz7A10 ASP 6 H -0.01 -0.00 0.16 -0.55 8.40 8.00 1dz7A10 ASP 6 HA -0.01 0.05 0.28 -0.75 4.63 4.20 1dz7A10 ASP 6 HB2 -0.01 -0.01 0.14 -0.04 2.71 2.79 1dz7A10 ASP 6 HB3 -0.01 -0.05 0.11 -0.04 2.70 2.71 1dz7A10 CYS 7 H -0.01 0.01 0.10 -0.55 8.50 8.05 1dz7A10 CYS 7 HA -0.00 -0.03 0.38 -0.75 4.58 4.18 1dz7A10 CYS 7 HB2 0.00 -0.08 0.00 -0.04 2.97 2.85 1dz7A10 CYS 7 HB3 -0.02 0.10 -0.16 -0.04 2.97 2.86 1dz7A10 PRO 8 HA -0.02 0.09 0.22 -0.51 4.44 4.23 1dz7A10 PRO 8 HB2 0.01 -0.01 0.14 -0.04 2.28 2.38 1dz7A10 PRO 8 HB3 0.00 0.07 0.16 -0.04 2.02 2.21 1dz7A10 PRO 8 HG2 0.01 0.03 0.06 -0.04 2.03 2.09 1dz7A10 PRO 8 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 1dz7A10 PRO 8 HD2 0.01 0.07 0.11 -0.04 3.68 3.83 1dz7A10 PRO 8 HD3 -0.00 0.06 0.12 -0.04 3.65 3.79 1dz7A10 GLU 9 H 0.00 0.27 0.14 -0.55 8.60 8.47 1dz7A10 GLU 9 HA -0.13 -0.07 0.38 -0.75 4.29 3.71 1dz7A10 GLU 9 HB2 -0.05 0.02 -0.34 -0.04 2.09 1.67 1dz7A10 GLU 9 HB3 -0.03 0.03 0.00 -0.04 1.99 1.95 1dz7A10 GLU 9 HG2 -0.13 -0.05 -0.04 -0.04 2.34 2.08 1dz7A10 GLU 9 HG3 -0.26 -0.20 -0.35 -0.04 2.34 1.49 1dz7A10 CYS 10 H 0.03 0.39 0.16 -0.55 8.50 8.54 1dz7A10 CYS 10 HA 0.35 -0.12 0.05 -0.75 4.58 4.11 1dz7A10 CYS 10 HB2 0.22 -0.11 0.03 -0.04 2.97 3.07 1dz7A10 CYS 10 HB3 0.55 0.09 0.07 -0.04 2.97 3.63 1dz7A10 THR 11 H 0.13 -0.19 0.14 -0.55 8.28 7.81 1dz7A10 THR 11 HA 0.06 0.06 0.41 -0.75 4.39 4.16 1dz7A10 THR 11 HB 0.04 0.15 0.36 -0.04 4.32 4.82 1dz7A10 THR 11 HG23 0.07 -0.07 -0.22 -0.04 1.22 0.96 1dz7A10 LEU 12 H 0.10 0.06 0.20 -0.55 8.37 8.18 1dz7A10 LEU 12 HA 0.10 -0.27 0.48 -0.75 4.35 3.91 1dz7A10 LEU 12 HB2 0.08 0.60 0.80 -0.04 1.64 3.07 1dz7A10 LEU 12 HB3 0.05 -0.12 0.16 -0.04 1.64 1.69 1dz7A10 LEU 12 HG 0.21 -0.28 0.12 -0.04 1.64 1.66 1dz7A10 LEU 12 HD13 0.24 -0.11 -0.32 -0.04 0.93 0.70 1dz7A10 LEU 12 HD23 0.16 0.11 -0.06 -0.04 0.89 1.07 1dz7A10 GLN 13 H 0.02 -0.03 -0.15 -0.55 8.47 7.76 1dz7A10 GLN 13 HA 0.01 0.28 0.67 -0.75 4.36 4.57 1dz7A10 GLN 13 HB2 -0.01 -0.05 -0.06 -0.04 2.15 1.99 1dz7A10 GLN 13 HB3 -0.01 0.09 0.12 -0.04 2.02 2.17 1dz7A10 GLN 13 HG2 0.04 0.03 -0.15 -0.04 2.40 2.27 1dz7A10 GLN 13 HG3 0.02 0.01 -0.09 -0.04 2.39 2.29 1dz7A10 GLN 13 HE21 0.04 0.07 -0.09 -0.04 6.97 6.94 1dz7A10 GLN 13 HE22 0.03 0.00 -0.05 -0.04 7.69 7.63 1dz7A10 GLU 14 H 0.01 0.16 -1.05 -0.55 8.60 7.17 1dz7A10 GLU 14 HA -0.02 0.23 0.58 -0.75 4.29 4.33 1dz7A10 GLU 14 HB2 0.01 0.03 0.07 -0.04 2.09 2.16 1dz7A10 GLU 14 HB3 -0.01 -0.06 -0.04 -0.04 1.99 1.85 1dz7A10 GLU 14 HG2 -0.02 -0.09 -0.55 -0.04 2.34 1.64 1dz7A10 GLU 14 HG3 0.01 0.33 -0.01 -0.04 2.34 2.62 1dz7A10 ASN 15 H -0.06 0.42 -1.19 -0.55 8.53 7.16 1dz7A10 ASN 15 HA -0.21 0.22 0.41 -0.75 4.76 4.42 1dz7A10 ASN 15 HB2 -0.12 -0.08 -0.29 -0.04 2.88 2.34 1dz7A10 ASN 15 HB3 -0.29 -0.20 0.10 -0.04 2.79 2.36 1dz7A10 ASN 15 HD21 -0.10 0.17 -0.09 -0.04 7.03 6.97 1dz7A10 ASN 15 HD22 -0.19 0.02 -0.05 -0.04 7.74 7.48 1dz7A10 PRO 16 HA -0.02 0.12 0.44 -0.51 4.44 4.46 1dz7A10 PRO 16 HB2 -0.05 0.01 0.11 -0.04 2.28 2.31 1dz7A10 PRO 16 HB3 -0.04 0.06 0.09 -0.04 2.02 2.09 1dz7A10 PRO 16 HG2 -0.10 -0.03 -0.03 -0.04 2.03 1.83 1dz7A10 PRO 16 HG3 -0.07 0.06 0.08 -0.04 2.03 2.07 1dz7A10 PRO 16 HD2 -0.14 -0.07 0.25 -0.04 3.68 3.67 1dz7A10 PRO 16 HD3 -0.08 0.88 0.53 -0.04 3.65 4.93 1dz7A10 PHE 17 H -0.16 -0.11 -0.77 -0.55 8.34 6.75 1dz7A10 PHE 17 HA -0.08 0.22 0.67 -0.75 4.62 4.68 1dz7A10 PHE 17 HB2 -0.38 0.03 0.03 -0.04 3.15 2.78 1dz7A10 PHE 17 HB3 -1.23 -0.10 0.03 -0.04 3.06 1.72 1dz7A10 PHE 17 HD2 -0.01 0.04 0.06 -0.04 7.28 7.33 1dz7A10 PHE 17 HE2 0.01 0.01 -0.00 -0.04 7.38 7.35 1dz7A10 PHE 17 HZ -0.01 -0.00 -0.01 -0.04 7.32 7.26 1dz7A10 PHE 18 H -0.44 -0.03 -0.03 -0.55 8.34 7.29 1dz7A10 PHE 18 HA -0.09 0.19 0.64 -0.75 4.62 4.61 1dz7A10 PHE 18 HB2 -0.02 -0.08 0.07 -0.04 3.15 3.08 1dz7A10 PHE 18 HB3 -0.08 0.09 0.14 -0.04 3.06 3.17 1dz7A10 PHE 18 HD2 -0.26 0.03 -0.24 -0.04 7.28 6.77 1dz7A10 PHE 18 HE2 -0.62 0.04 -0.05 -0.04 7.38 6.72 1dz7A10 PHE 18 HZ -0.19 0.06 -0.04 -0.04 7.32 7.10 1dz7A10 SER 19 H 0.05 0.04 -0.36 -0.55 8.46 7.64 1dz7A10 SER 19 HA 0.06 -0.01 0.77 -0.75 4.49 4.56 1dz7A10 SER 19 HB2 0.02 -0.03 0.02 -0.04 3.95 3.93 1dz7A10 SER 19 HB3 0.01 0.25 0.21 -0.04 3.93 4.36 1dz7A10 GLN 20 H 0.05 0.65 0.52 -0.55 8.47 9.15 1dz7A10 GLN 20 HA 0.04 0.22 0.87 -0.75 4.36 4.73 1dz7A10 GLN 20 HB2 0.03 -0.08 0.03 -0.04 2.15 2.09 1dz7A10 GLN 20 HB3 0.03 0.00 0.10 -0.04 2.02 2.11 1dz7A10 GLN 20 HG2 0.06 0.22 -0.17 -0.04 2.40 2.47 1dz7A10 GLN 20 HG3 0.04 -0.05 0.08 -0.04 2.39 2.42 1dz7A10 GLN 20 HE21 0.01 -0.00 0.01 -0.04 6.97 6.95 1dz7A10 GLN 20 HE22 -0.00 -0.04 0.01 -0.04 7.69 7.61 1dz7A10 PRO 21 HA 0.02 0.05 0.31 -0.51 4.44 4.31 1dz7A10 PRO 21 HB2 0.01 0.02 0.24 -0.04 2.28 2.52 1dz7A10 PRO 21 HB3 0.01 0.03 0.14 -0.04 2.02 2.16 1dz7A10 PRO 21 HG2 0.01 0.03 0.10 -0.04 2.03 2.13 1dz7A10 PRO 21 HG3 0.02 0.05 0.10 -0.04 2.03 2.16 1dz7A10 PRO 21 HD2 0.02 0.10 0.16 -0.04 3.68 3.92 1dz7A10 PRO 21 HD3 0.02 0.19 0.22 -0.04 3.65 4.04 1dz7A10 GLY 22 H 0.02 0.51 0.59 -0.55 8.43 9.00 1dz7A10 GLY 22 HA2 0.02 0.17 0.80 -0.51 4.01 4.48 1dz7A10 GLY 22 HA3 0.02 -0.03 0.31 -0.51 4.01 3.80 1dz7A10 ALA 23 H 0.03 0.72 0.17 -0.55 8.40 8.77 1dz7A10 ALA 23 HA 0.03 0.21 0.71 -0.75 4.34 4.53 1dz7A10 ALA 23 HB3 0.04 0.01 -0.06 -0.04 1.41 1.35 1dz7A10 PRO 24 HA 0.03 0.07 0.70 -0.51 4.44 4.72 1dz7A10 PRO 24 HB2 0.01 0.05 0.10 -0.04 2.28 2.41 1dz7A10 PRO 24 HB3 0.02 0.02 0.01 -0.04 2.02 2.03 1dz7A10 PRO 24 HG2 0.03 0.06 0.12 -0.04 2.03 2.20 1dz7A10 PRO 24 HG3 0.02 0.04 0.03 -0.04 2.03 2.08 1dz7A10 PRO 24 HD2 0.03 0.13 0.07 -0.04 3.68 3.87 1dz7A10 PRO 24 HD3 0.03 0.18 0.08 -0.04 3.65 3.90 1dz7A10 ILE 25 H 0.06 0.23 -0.02 -0.55 8.25 7.96 1dz7A10 ILE 25 HA 0.07 0.05 0.21 -0.75 4.18 3.76 1dz7A10 ILE 25 HB 0.07 -0.04 0.08 -0.04 1.89 1.96 1dz7A10 ILE 25 HG12 0.14 0.25 -0.40 -0.04 1.49 1.44 1dz7A10 ILE 25 HG13 0.25 0.03 0.01 -0.04 1.21 1.46 1dz7A10 ILE 25 HG23 0.28 0.01 0.16 -0.04 0.93 1.34 1dz7A10 ILE 25 HD13 0.09 -0.03 -0.10 -0.04 0.88 0.80 1dz7A10 LEU 26 H 0.03 0.13 0.20 -0.55 8.37 8.19 1dz7A10 LEU 26 HA -0.06 0.07 0.38 -0.75 4.35 3.99 1dz7A10 LEU 26 HB2 -0.23 -0.02 0.06 -0.04 1.64 1.41 1dz7A10 LEU 26 HB3 -0.03 -0.15 0.16 -0.04 1.64 1.58 1dz7A10 LEU 26 HG 0.01 -0.51 -1.88 -0.04 1.64 -0.78 1dz7A10 LEU 26 HD13 0.10 -0.04 -0.18 -0.04 0.93 0.76 1dz7A10 LEU 26 HD23 0.04 0.13 0.06 -0.04 0.89 1.07 1dz7A10 GLN 27 H -0.14 -0.03 0.06 -0.55 8.47 7.81 1dz7A10 GLN 27 HA -0.36 0.10 0.34 -0.75 4.36 3.68 1dz7A10 GLN 27 HB2 0.00 0.19 0.27 -0.04 2.15 2.56 1dz7A10 GLN 27 HB3 -0.03 -0.02 -0.24 -0.04 2.02 1.69 1dz7A10 GLN 27 HG2 -0.00 0.02 0.10 -0.04 2.40 2.47 1dz7A10 GLN 27 HG3 -0.00 0.03 0.09 -0.04 2.39 2.46 1dz7A10 GLN 27 HE21 0.03 0.01 -0.00 -0.04 6.97 6.97 1dz7A10 GLN 27 HE22 0.09 0.01 -0.01 -0.04 7.69 7.74 1dz7A10 CYS 28 H 0.06 0.11 0.15 -0.55 8.50 8.28 1dz7A10 CYS 28 HA 0.19 -0.12 0.46 -0.75 4.58 4.36 1dz7A10 CYS 28 HB2 0.40 -0.00 0.12 -0.04 2.97 3.44 1dz7A10 CYS 28 HB3 0.08 0.09 0.03 -0.04 2.97 3.14 1dz7A10 MET 29 H 0.09 -0.09 0.17 -0.55 8.47 8.09 1dz7A10 MET 29 HA -0.08 0.10 0.57 -0.75 4.52 4.36 1dz7A10 MET 29 HB2 0.01 0.03 -0.33 -0.04 2.15 1.83 1dz7A10 MET 29 HB3 0.05 0.04 -0.11 -0.04 2.03 1.97 1dz7A10 MET 29 HG2 0.01 0.02 -0.01 -0.04 2.63 2.60 1dz7A10 MET 29 HG3 0.05 -0.01 -0.01 -0.04 2.56 2.54 1dz7A10 MET 29 HE3 -0.31 -0.04 -0.01 -0.04 2.10 1.71 1dz7A10 GLY 30 H 0.42 0.16 -0.12 -0.55 8.43 8.35 1dz7A10 GLY 30 HA2 0.22 0.17 -0.20 -0.51 4.01 3.69 1dz7A10 GLY 30 HA3 0.16 0.13 0.25 -0.51 4.01 4.04 1dz7A10 CYS 31 H 0.01 0.08 -0.07 -0.55 8.50 7.97 1dz7A10 CYS 31 HA -0.37 0.02 0.44 -0.75 4.58 3.92 1dz7A10 CYS 31 HB2 -0.09 -0.12 -0.97 -0.04 2.97 1.76 1dz7A10 CYS 31 HB3 -0.22 0.31 0.04 -0.04 2.97 3.06 1dz7A10 CYS 32 H -0.42 0.22 0.11 -0.55 8.50 7.86 1dz7A10 CYS 32 HA -0.25 0.13 0.29 -0.75 4.58 4.00 1dz7A10 CYS 32 HB2 -0.21 0.10 -0.03 -0.04 2.97 2.79 1dz7A10 CYS 32 HB3 -0.42 0.18 0.31 -0.04 2.97 3.00 1dz7A10 PHE 33 H -0.34 -0.06 -0.14 -0.55 8.34 7.24 1dz7A10 PHE 33 HA 0.02 0.33 0.84 -0.75 4.62 5.06 1dz7A10 PHE 33 HB2 0.01 -0.18 0.08 -0.04 3.15 3.02 1dz7A10 PHE 33 HB3 0.01 0.08 -0.01 -0.04 3.06 3.11 1dz7A10 PHE 33 HD2 0.02 0.05 -0.22 -0.04 7.28 7.09 1dz7A10 PHE 33 HE2 0.03 -0.10 -0.35 -0.04 7.38 6.91 1dz7A10 PHE 33 HZ 0.03 -0.23 -0.06 -0.04 7.32 7.02 1dz7A10 SER 34 H 0.27 -0.14 0.12 -0.55 8.46 8.17 1dz7A10 SER 34 HA 0.09 0.26 0.92 -0.75 4.49 5.01 1dz7A10 SER 34 HB2 0.13 -0.07 -0.04 -0.04 3.95 3.93 1dz7A10 SER 34 HB3 0.09 0.09 0.07 -0.04 3.93 4.14 1dz7A10 ARG 35 H 0.20 -0.12 0.09 -0.55 8.46 8.08 1dz7A10 ARG 35 HA 0.15 -0.08 0.39 -0.75 4.34 4.06 1dz7A10 ARG 35 HB2 0.03 -0.13 -0.09 -0.04 1.90 1.67 1dz7A10 ARG 35 HB3 0.05 0.35 0.04 -0.04 1.80 2.20 1dz7A10 ARG 35 HG2 0.03 0.07 -0.09 -0.04 1.67 1.65 1dz7A10 ARG 35 HG3 0.05 -0.15 0.07 -0.04 1.67 1.61 1dz7A10 ARG 35 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.16 1dz7A10 ARG 35 HD3 0.01 -0.03 0.01 -0.04 3.22 3.18 1dz7A10 ALA 36 H 0.11 0.04 0.09 -0.55 8.40 8.09 1dz7A10 ALA 36 HA -0.02 -0.06 0.36 -0.75 4.34 3.86 1dz7A10 ALA 36 HB3 0.02 0.01 0.03 -0.04 1.41 1.43 1dz7A10 TYR 37 H -0.24 0.03 -0.05 -0.55 8.29 7.48 1dz7A10 TYR 37 HA 0.03 0.33 0.93 -0.75 4.56 5.10 1dz7A10 TYR 37 HB2 0.03 0.10 0.00 -0.04 3.06 3.14 1dz7A10 TYR 37 HB3 0.04 -0.02 -0.16 -0.04 2.98 2.80 1dz7A10 TYR 37 HD2 0.03 0.01 -0.07 -0.04 7.15 7.08 1dz7A10 TYR 37 HE2 0.03 -0.02 -0.01 -0.04 6.85 6.81 1dz7A10 PRO 38 HA -0.07 -0.03 0.48 -0.51 4.44 4.31 1dz7A10 PRO 38 HB2 -0.00 0.02 -0.03 -0.04 2.28 2.22 1dz7A10 PRO 38 HB3 -0.03 -0.02 0.04 -0.04 2.02 1.97 1dz7A10 PRO 38 HG2 0.03 0.04 0.08 -0.04 2.03 2.13 1dz7A10 PRO 38 HG3 0.01 0.02 0.04 -0.04 2.03 2.06 1dz7A10 PRO 38 HD2 0.07 0.14 0.23 -0.04 3.68 4.08 1dz7A10 PRO 38 HD3 0.02 0.19 -0.14 -0.04 3.65 3.68 1dz7A10 THR 39 H -0.01 0.02 0.11 -0.55 8.28 7.85 1dz7A10 THR 39 HA 0.02 -0.01 0.38 -0.75 4.39 4.03 1dz7A10 THR 39 HB 0.03 0.12 -0.46 -0.04 4.32 3.97 1dz7A10 THR 39 HG23 0.03 0.02 -0.18 -0.04 1.22 1.06 1dz7A10 PRO 40 HA 0.10 0.01 0.38 -0.51 4.44 4.41 1dz7A10 PRO 40 HB2 0.03 0.08 -0.05 -0.04 2.28 2.30 1dz7A10 PRO 40 HB3 0.05 -0.00 0.07 -0.04 2.02 2.10 1dz7A10 PRO 40 HG2 0.03 0.04 0.08 -0.04 2.03 2.14 1dz7A10 PRO 40 HG3 0.03 0.02 0.06 -0.04 2.03 2.10 1dz7A10 PRO 40 HD2 0.03 0.08 0.19 -0.04 3.68 3.94 1dz7A10 PRO 40 HD3 0.03 0.08 0.15 -0.04 3.65 3.87 1dz7A10 LEU 41 H 0.07 0.09 0.16 -0.55 8.37 8.14 1dz7A10 LEU 41 HA 0.04 0.06 0.33 -0.75 4.35 4.02 1dz7A10 LEU 41 HB2 -0.00 -0.05 0.10 -0.04 1.64 1.65 1dz7A10 LEU 41 HB3 0.01 0.06 -0.02 -0.04 1.64 1.64 1dz7A10 LEU 41 HG 0.04 0.00 0.12 -0.04 1.64 1.76 1dz7A10 LEU 41 HD13 -0.10 0.00 0.02 -0.04 0.93 0.81 1dz7A10 LEU 41 HD23 0.05 0.01 0.01 -0.04 0.89 0.92 1dz7A10 ARG 42 H 0.02 0.13 0.12 -0.55 8.46 8.18 1dz7A10 ARG 42 HA 0.01 0.06 0.34 -0.75 4.34 4.00 1dz7A10 ARG 42 HB2 0.02 -0.02 0.16 -0.04 1.90 2.02 1dz7A10 ARG 42 HB3 0.01 0.03 0.19 -0.04 1.80 1.99 1dz7A10 ARG 42 HG2 0.01 -0.02 0.00 -0.04 1.67 1.62 1dz7A10 ARG 42 HG3 0.01 0.03 0.01 -0.04 1.67 1.68 1dz7A10 ARG 42 HD2 0.02 0.02 0.03 -0.04 3.22 3.24 1dz7A10 ARG 42 HD3 0.01 -0.03 0.01 -0.04 3.22 3.18 1dz7A10 SER 43 H 0.00 0.90 0.13 -0.55 8.46 8.95 1dz7A10 SER 43 HA -0.01 0.02 0.18 -0.75 4.49 3.93 1dz7A10 SER 43 HB2 -0.01 0.01 0.03 -0.04 3.95 3.93 1dz7A10 SER 43 HB3 -0.01 0.01 0.13 -0.04 3.93 4.02 1dz7A10 LYS 44 H -0.01 0.17 -0.14 -0.55 8.42 7.88 1dz7A10 LYS 44 HA -0.00 0.06 0.28 -0.75 4.32 3.91 1dz7A10 LYS 44 HB2 -0.01 -0.01 -0.42 -0.04 1.87 1.39 1dz7A10 LYS 44 HB3 -0.01 -0.11 0.05 -0.04 1.79 1.68 1dz7A10 LYS 44 HG2 -0.00 0.40 0.35 -0.04 1.46 2.17 1dz7A10 LYS 44 HG3 -0.01 -0.10 0.07 -0.04 1.46 1.38 1dz7A10 LYS 44 HD2 -0.00 -0.05 0.03 -0.04 1.69 1.63 1dz7A10 LYS 44 HD3 -0.00 0.01 0.04 -0.04 1.68 1.70 1dz7A10 LYS 44 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1dz7A10 LYS 44 HE3 -0.01 0.00 0.00 -0.04 2.99 2.95 1dz7A10 LYS 45 H -0.01 0.13 0.05 -0.55 8.42 8.03 1dz7A10 LYS 45 HA -0.01 0.14 0.68 -0.75 4.32 4.39 1dz7A10 LYS 45 HB2 -0.01 0.02 0.03 -0.04 1.87 1.86 1dz7A10 LYS 45 HB3 -0.02 0.07 -0.06 -0.04 1.79 1.74 1dz7A10 LYS 45 HG2 -0.01 0.04 -0.02 -0.04 1.46 1.42 1dz7A10 LYS 45 HG3 -0.01 -0.06 -0.07 -0.04 1.46 1.27 1dz7A10 LYS 45 HD2 -0.01 -0.11 0.10 -0.04 1.69 1.63 1dz7A10 LYS 45 HD3 -0.01 0.13 0.10 -0.04 1.68 1.86 1dz7A10 LYS 45 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.97 1dz7A10 LYS 45 HE3 -0.01 0.01 0.00 -0.04 2.99 2.94 1dz7A10 THR 46 H -0.01 0.07 0.07 -0.55 8.28 7.86 1dz7A10 THR 46 HA -0.01 0.17 0.45 -0.75 4.39 4.25 1dz7A10 THR 46 HB -0.00 0.02 0.11 -0.04 4.32 4.41 1dz7A10 THR 46 HG23 -0.00 0.03 0.04 -0.04 1.22 1.25 1dz7A10 MET 47 H -0.01 0.08 0.08 -0.55 8.47 8.07 1dz7A10 MET 47 HA -0.01 0.01 0.30 -0.75 4.52 4.06 1dz7A10 MET 47 HB2 -0.02 -0.05 -0.04 -0.04 2.15 2.00 1dz7A10 MET 47 HB3 -0.02 0.12 -0.14 -0.04 2.03 1.94 1dz7A10 MET 47 HG2 -0.03 -0.01 -0.01 -0.04 2.63 2.54 1dz7A10 MET 47 HG3 -0.02 0.06 -0.11 -0.04 2.56 2.45 1dz7A10 MET 47 HE3 -0.02 0.01 -0.03 -0.04 2.10 2.01 1dz7A10 LEU 48 H -0.01 -0.02 -0.19 -0.55 8.37 7.61 1dz7A10 LEU 48 HA -0.01 0.08 0.26 -0.75 4.35 3.93 1dz7A10 LEU 48 HB2 0.00 -0.03 0.14 -0.04 1.64 1.71 1dz7A10 LEU 48 HB3 0.01 0.03 0.05 -0.04 1.64 1.69 1dz7A10 LEU 48 HG 0.01 0.02 0.02 -0.04 1.64 1.65 1dz7A10 LEU 48 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.82 1dz7A10 LEU 48 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86 1dz7A10 VAL 49 H -0.03 0.24 0.22 -0.55 8.24 8.13 1dz7A10 VAL 49 HA -0.07 0.03 0.52 -0.75 4.13 3.86 1dz7A10 VAL 49 HB -0.08 -0.19 0.23 -0.04 2.12 2.03 1dz7A10 VAL 49 HG13 -0.05 0.02 -0.31 -0.04 0.97 0.59 1dz7A10 VAL 49 HG23 -0.05 0.01 0.08 -0.04 0.95 0.95 1dz7A10 GLN 50 H -0.08 0.11 0.14 -0.55 8.47 8.10 1dz7A10 GLN 50 HA -0.07 -0.04 0.39 -0.75 4.36 3.88 1dz7A10 GLN 50 HB2 -0.06 0.05 0.18 -0.04 2.15 2.27 1dz7A10 GLN 50 HB3 -0.05 -0.07 0.02 -0.04 2.02 1.87 1dz7A10 GLN 50 HG2 -0.08 0.02 0.10 -0.04 2.40 2.40 1dz7A10 GLN 50 HG3 -0.07 0.04 0.05 -0.04 2.39 2.38 1dz7A10 GLN 50 HE21 -0.08 0.04 0.04 -0.04 6.97 6.92 1dz7A10 GLN 50 HE22 -0.06 -0.00 0.02 -0.04 7.69 7.60 1dz7A10 LYS 51 H -0.06 0.06 0.14 -0.55 8.42 8.01 1dz7A10 LYS 51 HA -0.04 0.27 0.77 -0.75 4.32 4.58 1dz7A10 LYS 51 HB2 -0.04 0.04 0.15 -0.04 1.87 1.97 1dz7A10 LYS 51 HB3 -0.05 0.05 0.11 -0.04 1.79 1.86 1dz7A10 LYS 51 HG2 -0.07 -0.12 -0.08 -0.04 1.46 1.15 1dz7A10 LYS 51 HG3 -0.09 0.02 0.06 -0.04 1.46 1.41 1dz7A10 LYS 51 HD2 -0.06 0.05 0.03 -0.04 1.69 1.67 1dz7A10 LYS 51 HD3 -0.07 -0.04 0.02 -0.04 1.68 1.54 1dz7A10 LYS 51 HE2 -0.15 0.03 0.02 -0.04 2.99 2.85 1dz7A10 LYS 51 HE3 -0.11 0.01 0.01 -0.04 2.99 2.86 1dz7A10 ASN 52 H -0.04 0.19 -0.60 -0.55 8.53 7.53 1dz7A10 ASN 52 HA -0.04 -0.02 0.25 -0.75 4.76 4.20 1dz7A10 ASN 52 HB2 -0.03 -0.02 -0.25 -0.04 2.88 2.54 1dz7A10 ASN 52 HB3 -0.02 0.07 0.14 -0.04 2.79 2.93 1dz7A10 ASN 52 HD21 -0.03 0.00 -0.09 -0.04 7.03 6.87 1dz7A10 ASN 52 HD22 -0.03 -0.03 -0.05 -0.04 7.74 7.60 1dz7A10 VAL 53 H -0.05 -0.11 -0.34 -0.55 8.24 7.19 1dz7A10 VAL 53 HA -0.07 0.03 0.28 -0.75 4.13 3.61 1dz7A10 VAL 53 HB -0.05 0.00 -0.15 -0.04 2.12 1.88 1dz7A10 VAL 53 HG13 -0.10 -0.00 -0.01 -0.04 0.97 0.82 1dz7A10 VAL 53 HG23 -0.05 -0.01 -0.02 -0.04 0.95 0.83 1dz7A10 THR 54 H -0.04 0.09 0.08 -0.55 8.28 7.85 1dz7A10 THR 54 HA 0.01 0.20 0.96 -0.75 4.39 4.80 1dz7A10 THR 54 HB 0.02 -0.01 0.22 -0.04 4.32 4.51 1dz7A10 THR 54 HG23 0.01 0.02 0.04 -0.04 1.22 1.25 1dz7A10 SER 55 H 0.02 0.26 -0.17 -0.55 8.46 8.03 1dz7A10 SER 55 HA 0.10 0.25 0.95 -0.75 4.49 5.04 1dz7A10 SER 55 HB2 0.05 -0.01 0.15 -0.04 3.95 4.10 1dz7A10 SER 55 HB3 0.12 0.07 0.30 -0.04 3.93 4.38 1dz7A10 GLU 56 H 0.07 0.10 -0.24 -0.55 8.60 8.00 1dz7A10 GLU 56 HA 0.14 0.06 0.38 -0.75 4.29 4.11 1dz7A10 GLU 56 HB2 0.11 -0.01 0.02 -0.04 2.09 2.17 1dz7A10 GLU 56 HB3 0.13 -0.04 0.08 -0.04 1.99 2.12 1dz7A10 GLU 56 HG2 0.07 -0.01 0.01 -0.04 2.34 2.36 1dz7A10 GLU 56 HG3 0.07 0.08 0.03 -0.04 2.34 2.48 1dz7A10 SER 57 H 0.21 0.08 0.07 -0.55 8.46 8.28 1dz7A10 SER 57 HA 0.09 -0.04 0.39 -0.75 4.49 4.18 1dz7A10 SER 57 HB2 0.04 -0.06 -0.01 -0.04 3.95 3.88 1dz7A10 SER 57 HB3 0.06 0.24 -0.21 -0.04 3.93 3.98 1dz7A10 THR 58 H 0.08 0.80 0.25 -0.55 8.28 8.87 1dz7A10 THR 58 HA 0.08 0.07 0.79 -0.75 4.39 4.57 1dz7A10 THR 58 HB 0.06 0.03 -0.04 -0.04 4.32 4.32 1dz7A10 THR 58 HG23 0.03 0.00 -0.13 -0.04 1.22 1.08 1dz7A10 CYS 59 H 0.10 0.03 0.13 -0.55 8.50 8.21 1dz7A10 CYS 59 HA 0.18 0.04 0.59 -0.75 4.58 4.64 1dz7A10 CYS 59 HB2 0.06 -0.02 0.02 -0.04 2.97 2.98 1dz7A10 CYS 59 HB3 0.07 -0.04 0.13 -0.04 2.97 3.09 1dz7A10 CYS 60 H 0.20 0.18 -0.01 -0.55 8.50 8.32 1dz7A10 CYS 60 HA 0.13 0.50 0.12 -0.75 4.58 4.58 1dz7A10 CYS 60 HB2 0.39 0.04 -0.02 -0.04 2.97 3.33 1dz7A10 CYS 60 HB3 0.16 -0.15 0.02 -0.04 2.97 2.96 1dz7A10 VAL 61 H 0.05 0.32 -0.60 -0.55 8.24 7.46 1dz7A10 VAL 61 HA -0.04 -0.06 0.34 -0.75 4.13 3.62 1dz7A10 VAL 61 HB -0.00 0.03 0.05 -0.04 2.12 2.15 1dz7A10 VAL 61 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.90 1dz7A10 VAL 61 HG23 0.03 0.05 0.06 -0.04 0.95 1.05 1dz7A10 ALA 62 H -0.16 0.14 0.41 -0.55 8.40 8.24 1dz7A10 ALA 62 HA -0.08 -0.00 0.69 -0.75 4.34 4.19 1dz7A10 ALA 62 HB3 -0.62 -0.07 0.02 -0.04 1.41 0.70 1dz7A10 LYS 63 H 0.09 -0.02 -0.18 -0.55 8.42 7.76 1dz7A10 LYS 63 HA -0.09 0.14 0.37 -0.75 4.32 3.99 1dz7A10 LYS 63 HB2 -0.18 -0.13 -0.17 -0.04 1.87 1.35 1dz7A10 LYS 63 HB3 -0.12 -0.05 -0.17 -0.04 1.79 1.41 1dz7A10 LYS 63 HG2 -0.27 0.04 0.01 -0.04 1.46 1.20 1dz7A10 LYS 63 HG3 -0.59 0.01 -0.03 -0.04 1.46 0.81 1dz7A10 LYS 63 HD2 -0.79 -0.04 -0.12 -0.04 1.69 0.71 1dz7A10 LYS 63 HD3 -0.25 0.01 -0.12 -0.04 1.68 1.27 1dz7A10 LYS 63 HE2 -0.25 -0.00 -0.06 -0.04 2.99 2.64 1dz7A10 LYS 63 HE3 -0.24 0.00 -0.05 -0.04 2.99 2.67 1dz7A10 SER 64 H -0.03 0.27 -0.23 -0.55 8.46 7.93 1dz7A10 SER 64 HA -0.32 0.17 0.69 -0.75 4.49 4.28 1dz7A10 SER 64 HB2 -0.07 -0.01 -0.08 -0.04 3.95 3.75 1dz7A10 SER 64 HB3 -0.15 0.08 0.04 -0.04 3.93 3.86 1dz7A10 TYR 65 H -0.84 0.21 0.12 -0.55 8.29 7.23 1dz7A10 TYR 65 HA 0.11 0.18 0.89 -0.75 4.56 4.99 1dz7A10 TYR 65 HB2 0.11 -0.54 0.02 -0.04 3.06 2.61 1dz7A10 TYR 65 HB3 0.09 0.03 0.13 -0.04 2.98 3.19 1dz7A10 TYR 65 HD2 -0.02 0.03 -0.13 -0.04 7.15 6.99 1dz7A10 TYR 65 HE2 -0.01 0.06 -0.01 -0.04 6.85 6.84 1dz7A10 ASN 66 H 0.24 0.21 -1.03 -0.55 8.53 7.41 1dz7A10 ASN 66 HA 0.11 0.25 0.74 -0.75 4.76 5.11 1dz7A10 ASN 66 HB2 0.07 0.07 -0.17 -0.04 2.88 2.81 1dz7A10 ASN 66 HB3 0.09 -0.04 -0.01 -0.04 2.79 2.79 1dz7A10 ASN 66 HD21 0.04 0.04 -0.04 -0.04 7.03 7.03 1dz7A10 ASN 66 HD22 0.03 -0.01 -0.02 -0.04 7.74 7.70 1dz7A10 ARG 67 H 0.26 0.09 -0.55 -0.55 8.46 7.70 1dz7A10 ARG 67 HA 0.09 -0.50 0.29 -0.75 4.34 3.47 1dz7A10 ARG 67 HB2 0.02 0.06 0.03 -0.04 1.90 1.97 1dz7A10 ARG 67 HB3 0.02 -0.02 0.08 -0.04 1.80 1.84 1dz7A10 ARG 67 HG2 0.28 0.06 -0.17 -0.04 1.67 1.79 1dz7A10 ARG 67 HG3 0.11 0.10 -0.29 -0.04 1.67 1.56 1dz7A10 ARG 67 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 1dz7A10 ARG 67 HD3 0.08 0.04 -0.04 -0.04 3.22 3.27 1dz7A10 VAL 68 H 0.06 -0.26 -0.04 -0.55 8.24 7.45 1dz7A10 VAL 68 HA 0.02 0.35 0.85 -0.75 4.13 4.60 1dz7A10 VAL 68 HB 0.03 0.13 0.13 -0.04 2.12 2.36 1dz7A10 VAL 68 HG13 0.06 0.09 -0.12 -0.04 0.97 0.96 1dz7A10 VAL 68 HG23 0.09 -0.05 0.01 -0.04 0.95 0.95 1dz7A10 THR 69 H -0.01 0.17 -0.43 -0.55 8.28 7.46 1dz7A10 THR 69 HA -0.05 0.14 0.11 -0.75 4.39 3.83 1dz7A10 THR 69 HB -0.03 -0.05 0.06 -0.04 4.32 4.25 1dz7A10 THR 69 HG23 -0.04 -0.00 -0.19 -0.04 1.22 0.95 1dz7A10 VAL 70 H -0.17 -0.07 -0.12 -0.55 8.24 7.33 1dz7A10 VAL 70 HA -0.24 0.28 0.91 -0.75 4.13 4.32 1dz7A10 VAL 70 HB -1.06 -0.04 0.16 -0.04 2.12 1.14 1dz7A10 VAL 70 HG13 -0.35 0.03 0.11 -0.04 0.97 0.71 1dz7A10 VAL 70 HG23 -1.03 -0.01 -0.06 -0.04 0.95 -0.19 1dz7A10 MET 71 H -0.48 0.16 0.14 -0.55 8.47 7.75 1dz7A10 MET 71 HA -0.19 0.04 0.39 -0.75 4.52 4.01 1dz7A10 MET 71 HB2 -0.32 0.06 -0.03 -0.04 2.15 1.83 1dz7A10 MET 71 HB3 -0.29 0.07 0.14 -0.04 2.03 1.91 1dz7A10 MET 71 HG2 -0.80 -0.02 0.11 -0.04 2.63 1.87 1dz7A10 MET 71 HG3 -1.04 -0.04 -0.04 -0.04 2.56 1.40 1dz7A10 MET 71 HE3 -0.35 0.00 -0.05 -0.04 2.10 1.66 1dz7A10 GLY 72 H -0.07 0.13 0.18 -0.55 8.43 8.13 1dz7A10 GLY 72 HA2 0.11 0.05 0.38 -0.51 4.01 4.04 1dz7A10 GLY 72 HA3 0.02 0.03 0.36 -0.51 4.01 3.90 1dz7A10 GLY 73 H -0.03 0.03 -0.49 -0.55 8.43 7.40 1dz7A10 GLY 73 HA2 -0.01 -0.01 0.45 -0.51 4.01 3.94 1dz7A10 GLY 73 HA3 -0.03 -0.02 0.24 -0.51 4.01 3.69 1dz7A10 PHE 74 H 0.14 0.80 -0.19 -0.55 8.34 8.54 1dz7A10 PHE 74 HA -0.11 0.09 0.25 -0.75 4.62 4.10 1dz7A10 PHE 74 HB2 -0.43 0.01 -0.08 -0.04 3.15 2.60 1dz7A10 PHE 74 HB3 -0.29 -0.18 0.01 -0.04 3.06 2.56 1dz7A10 PHE 74 HD2 -0.03 0.08 -0.05 -0.04 7.28 7.25 1dz7A10 PHE 74 HE2 0.07 -0.00 -0.05 -0.04 7.38 7.35 1dz7A10 PHE 74 HZ 0.06 0.01 -0.04 -0.04 7.32 7.30 1dz7A10 LYS 75 H -0.03 0.19 0.02 -0.55 8.42 8.05 1dz7A10 LYS 75 HA -0.01 -0.04 0.54 -0.75 4.32 4.05 1dz7A10 LYS 75 HB2 -0.07 -0.04 0.15 -0.04 1.87 1.87 1dz7A10 LYS 75 HB3 -0.06 0.04 0.14 -0.04 1.79 1.87 1dz7A10 LYS 75 HG2 -0.11 -0.15 -0.80 -0.04 1.46 0.35 1dz7A10 LYS 75 HG3 -0.13 -0.03 -0.02 -0.04 1.46 1.24 1dz7A10 LYS 75 HD2 -0.06 -0.10 0.01 -0.04 1.69 1.50 1dz7A10 LYS 75 HD3 -0.07 0.38 0.01 -0.04 1.68 1.96 1dz7A10 LYS 75 HE2 -0.08 0.06 0.01 -0.04 2.99 2.94 1dz7A10 LYS 75 HE3 -0.10 -0.08 0.00 -0.04 2.99 2.77 1dz7A10 VAL 76 H 0.05 0.15 -0.02 -0.55 8.24 7.87 1dz7A10 VAL 76 HA 0.00 0.31 0.68 -0.75 4.13 4.37 1dz7A10 VAL 76 HB -0.01 -0.09 0.23 -0.04 2.12 2.21 1dz7A10 VAL 76 HG13 0.42 0.02 0.09 -0.04 0.97 1.46 1dz7A10 VAL 76 HG23 0.13 -0.05 0.01 -0.04 0.95 1.00 1dz7A10 GLU 77 H 0.03 0.14 -0.63 -0.55 8.60 7.59 1dz7A10 GLU 77 HA 0.11 0.04 0.31 -0.75 4.29 4.00 1dz7A10 GLU 77 HB2 0.44 0.03 0.13 -0.04 2.09 2.64 1dz7A10 GLU 77 HB3 -0.26 0.12 0.06 -0.04 1.99 1.87 1dz7A10 GLU 77 HG2 0.25 -0.18 -0.72 -0.04 2.34 1.65 1dz7A10 GLU 77 HG3 0.47 0.06 -0.15 -0.04 2.34 2.67 1dz7A10 ASN 78 H 0.10 -0.26 -1.01 -0.55 8.53 6.82 1dz7A10 ASN 78 HA 0.07 -0.01 0.16 -0.75 4.76 4.23 1dz7A10 ASN 78 HB2 0.09 -0.04 -0.46 -0.04 2.88 2.43 1dz7A10 ASN 78 HB3 0.11 -0.16 -0.34 -0.04 2.79 2.36 1dz7A10 ASN 78 HD21 0.09 -0.04 -0.06 -0.04 7.03 6.98 1dz7A10 ASN 78 HD22 0.06 0.08 -0.17 -0.04 7.74 7.68 1dz7A10 HIS 79 H 0.11 0.22 -0.33 -0.55 8.41 7.87 1dz7A10 HIS 79 HA 0.13 0.10 0.63 -0.75 4.63 4.74 1dz7A10 HIS 79 HB2 0.07 -0.12 0.14 -0.04 3.26 3.31 1dz7A10 HIS 79 HB3 0.08 0.02 -0.02 -0.04 3.20 3.24 1dz7A10 HIS 79 HD2 0.13 0.48 0.00 -0.04 6.97 7.54 1dz7A10 HIS 79 HE1 0.01 0.10 -0.10 -0.04 7.75 7.71 1dz7A10 THR 80 H 0.13 0.93 0.67 -0.55 8.28 9.47 1dz7A10 THR 80 HA 0.08 0.15 0.82 -0.75 4.39 4.69 1dz7A10 THR 80 HB 0.04 -0.03 0.07 -0.04 4.32 4.36 1dz7A10 THR 80 HG23 0.05 -0.01 -0.24 -0.04 1.22 0.97 1dz7A10 ALA 81 H 0.09 0.24 0.22 -0.55 8.40 8.39 1dz7A10 ALA 81 HA 0.12 0.17 0.50 -0.75 4.34 4.37 1dz7A10 ALA 81 HB3 0.18 0.04 -0.07 -0.04 1.41 1.53 1dz7A10 CYS 82 H 0.12 0.37 0.09 -0.55 8.50 8.53 1dz7A10 CYS 82 HA 0.13 -0.06 0.82 -0.75 4.58 4.71 1dz7A10 CYS 82 HB2 0.10 0.01 -0.02 -0.04 2.97 3.01 1dz7A10 CYS 82 HB3 0.11 0.00 -0.03 -0.04 2.97 3.00 1dz7A10 HIS 83 H 0.24 0.24 -0.13 -0.55 8.41 8.22 1dz7A10 HIS 83 HA 0.04 0.17 0.95 -0.75 4.63 5.04 1dz7A10 HIS 83 HB2 0.01 0.07 -0.01 -0.04 3.26 3.29 1dz7A10 HIS 83 HB3 0.02 0.07 -0.09 -0.04 3.20 3.15 1dz7A10 HIS 83 HD2 0.01 -0.42 -0.71 -0.04 6.97 5.81 1dz7A10 HIS 83 HE1 0.00 0.03 -0.06 -0.04 7.75 7.68 1dz7A10 CYS 84 H 0.06 0.15 0.04 -0.55 8.50 8.21 1dz7A10 CYS 84 HA 0.12 -0.03 -0.21 -0.75 4.58 3.71 1dz7A10 CYS 84 HB2 0.03 -0.02 0.14 -0.04 2.97 3.08 1dz7A10 CYS 84 HB3 0.03 0.05 0.11 -0.04 2.97 3.13 1dz7A10 SER 85 H 0.09 0.95 0.55 -0.55 8.46 9.50 1dz7A10 SER 85 HA 0.07 0.07 0.36 -0.75 4.49 4.23 1dz7A10 SER 85 HB2 0.04 -0.24 0.21 -0.04 3.95 3.92 1dz7A10 SER 85 HB3 0.05 0.15 0.50 -0.04 3.93 4.59 1dz7A10 THR 86 H 0.04 0.09 0.11 -0.55 8.28 7.97 1dz7A10 THR 86 HA 0.02 -0.08 0.39 -0.75 4.39 3.97 1dz7A10 THR 86 HB 0.01 -0.01 0.11 -0.04 4.32 4.38 1dz7A10 THR 86 HG23 -0.01 -0.01 -0.02 -0.04 1.22 1.14 1dz7A10 CYS 87 H 0.09 0.06 -0.08 -0.55 8.50 8.02 1dz7A10 CYS 87 HA 0.04 0.16 0.58 -0.75 4.58 4.60 1dz7A10 CYS 87 HB2 0.09 -0.05 -0.25 -0.04 2.97 2.72 1dz7A10 CYS 87 HB3 -0.06 -0.02 0.01 -0.04 2.97 2.85 1dz7A10 TYR 88 H 0.16 0.12 0.03 -0.55 8.29 8.05 1dz7A10 TYR 88 HA 0.09 0.03 0.52 -0.75 4.56 4.45 1dz7A10 TYR 88 HB2 0.03 -0.02 0.11 -0.04 3.06 3.13 1dz7A10 TYR 88 HB3 0.05 0.05 -0.02 -0.04 2.98 3.02 1dz7A10 TYR 88 HD2 0.03 0.03 0.04 -0.04 7.15 7.20 1dz7A10 TYR 88 HE2 -0.03 0.01 0.02 -0.04 6.85 6.81 1dz7A10 TYR 89 H -0.17 0.04 0.12 -0.55 8.29 7.73 1dz7A10 TYR 89 HA -0.12 -0.05 0.42 -0.75 4.56 4.07 1dz7A10 TYR 89 HB2 -0.09 0.07 -0.46 -0.04 3.06 2.53 1dz7A10 TYR 89 HB3 -0.09 0.02 0.14 -0.04 2.98 3.01 1dz7A10 TYR 89 HD2 -0.07 0.03 -0.03 -0.04 7.15 7.04 1dz7A10 TYR 89 HE2 -0.05 0.00 -0.01 -0.04 6.85 6.75 1dz7A10 HIS 90 H 0.27 0.12 0.16 -0.55 8.41 8.41 1dz7A10 HIS 90 HA 0.06 0.24 0.90 -0.75 4.63 5.08 1dz7A10 HIS 90 HB2 0.03 0.00 0.01 -0.04 3.26 3.27 1dz7A10 HIS 90 HB3 0.04 -0.07 0.04 -0.04 3.20 3.16 1dz7A10 HIS 90 HD2 0.02 -0.20 -0.09 -0.04 6.97 6.65 1dz7A10 HIS 90 HE1 0.07 -0.05 0.02 -0.04 7.75 7.75 1dz7A10 LYS 91 H 0.10 0.07 0.15 -0.55 8.42 8.18 1dz7A10 LYS 91 HA 0.06 0.22 0.94 -0.75 4.32 4.78 1dz7A10 LYS 91 HB2 0.01 -0.00 -0.04 -0.04 1.87 1.79 1dz7A10 LYS 91 HB3 0.02 0.09 0.01 -0.04 1.79 1.87 1dz7A10 LYS 91 HG2 0.01 -0.00 0.07 -0.04 1.46 1.50 1dz7A10 LYS 91 HG3 -0.01 -0.00 -0.02 -0.04 1.46 1.39 1dz7A10 LYS 91 HD2 0.02 -0.05 -0.19 -0.04 1.69 1.44 1dz7A10 LYS 91 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 1dz7A10 LYS 91 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.88 1dz7A10 LYS 91 HE3 0.00 -0.02 -0.06 -0.04 2.99 2.87 1dz7A10 SER 92 H 0.08 -0.06 0.07 -0.55 8.46 8.00 1dz7A10 SER 92 HA 0.05 0.05 0.20 -0.75 4.49 4.03 1dz7A10 SER 92 HB2 0.03 0.16 0.09 -0.04 3.95 4.19 1dz7A10 SER 92 HB3 0.03 0.01 0.03 -0.04 3.93 3.96