============================================================================= 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 19.462 7.545 -2.615 -99.200 -91.000 PHE 18 1.000 18.635 -1.880 -5.084 -99.200 -91.000 PHE 33 1.000 -6.699 8.607 -0.685 -99.200 -91.000 TYR 37 0.840 -20.114 4.048 0.697 -99.200 -91.000 TYR 65 0.840 7.795 -9.779 -0.313 -99.200 -91.000 PHE 74 1.000 16.504 3.966 3.863 -99.200 -91.000 HIS 79 0.900 6.709 -2.559 -1.824 -99.200 -91.000 HIS 83 0.900 -1.865 -7.879 -0.918 -99.200 -91.000 TYR 88 0.840 1.349 -4.778 10.395 -99.200 -91.000 TYR 89 0.840 0.004 -7.774 15.272 -99.200 -91.000 HIS 90 0.900 -1.445 -13.148 8.012 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dz7A3 ALA 1 HA -0.00 -0.08 0.23 -0.75 4.34 3.73 1dz7A3 ALA 1 HB3 -0.01 -0.05 0.02 -0.04 1.41 1.34 1dz7A3 PRO 2 HA -0.01 -0.01 0.29 -0.51 4.44 4.21 1dz7A3 PRO 2 HB2 -0.01 -0.02 -0.01 -0.04 2.28 2.20 1dz7A3 PRO 2 HB3 -0.01 -0.06 0.12 -0.04 2.02 2.03 1dz7A3 PRO 2 HG2 -0.02 0.07 0.06 -0.04 2.03 2.10 1dz7A3 PRO 2 HG3 -0.01 -0.04 0.07 -0.04 2.03 2.01 1dz7A3 PRO 2 HD2 -0.02 0.30 0.11 -0.04 3.68 4.04 1dz7A3 PRO 2 HD3 -0.02 0.02 0.16 -0.04 3.65 3.77 1dz7A3 ASP 3 H -0.00 0.02 0.03 -0.55 8.40 7.89 1dz7A3 ASP 3 HA 0.00 0.27 0.80 -0.75 4.63 4.95 1dz7A3 ASP 3 HB2 0.00 -0.13 0.19 -0.04 2.71 2.74 1dz7A3 ASP 3 HB3 0.00 0.04 0.06 -0.04 2.70 2.76 1dz7A3 VAL 4 H 0.00 0.09 0.04 -0.55 8.24 7.82 1dz7A3 VAL 4 HA 0.01 0.24 0.77 -0.75 4.13 4.40 1dz7A3 VAL 4 HB 0.01 -0.02 0.22 -0.04 2.12 2.29 1dz7A3 VAL 4 HG13 0.01 0.01 0.00 -0.04 0.97 0.95 1dz7A3 VAL 4 HG23 0.01 -0.02 -0.07 -0.04 0.95 0.83 1dz7A3 GLN 5 H 0.00 0.42 -0.47 -0.55 8.47 7.88 1dz7A3 GLN 5 HA -0.00 0.02 0.45 -0.75 4.36 4.08 1dz7A3 GLN 5 HB2 -0.01 0.09 0.04 -0.04 2.15 2.23 1dz7A3 GLN 5 HB3 -0.01 -0.12 -0.19 -0.04 2.02 1.65 1dz7A3 GLN 5 HG2 -0.04 0.03 0.05 -0.04 2.40 2.40 1dz7A3 GLN 5 HG3 -0.06 0.03 -0.20 -0.04 2.39 2.12 1dz7A3 GLN 5 HE21 -0.03 0.01 0.00 -0.04 6.97 6.91 1dz7A3 GLN 5 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.59 1dz7A3 ASP 6 H 0.02 0.06 -0.07 -0.55 8.40 7.86 1dz7A3 ASP 6 HA -0.06 -0.02 0.32 -0.75 4.63 4.12 1dz7A3 ASP 6 HB2 -0.07 0.04 0.37 -0.04 2.71 3.01 1dz7A3 ASP 6 HB3 -0.01 0.08 0.14 -0.04 2.70 2.86 1dz7A3 CYS 7 H 0.22 0.09 0.11 -0.55 8.50 8.37 1dz7A3 CYS 7 HA 0.08 0.26 0.90 -0.75 4.58 5.06 1dz7A3 CYS 7 HB2 0.06 0.03 0.03 -0.04 2.97 3.04 1dz7A3 CYS 7 HB3 0.10 -0.13 0.01 -0.04 2.97 2.91 1dz7A3 PRO 8 HA 0.06 -0.01 0.33 -0.51 4.44 4.32 1dz7A3 PRO 8 HB2 0.01 -0.02 -0.01 -0.04 2.28 2.22 1dz7A3 PRO 8 HB3 0.02 0.02 0.03 -0.04 2.02 2.05 1dz7A3 PRO 8 HG2 0.02 0.01 0.04 -0.04 2.03 2.07 1dz7A3 PRO 8 HG3 0.03 0.06 0.06 -0.04 2.03 2.15 1dz7A3 PRO 8 HD2 0.04 0.08 0.13 -0.04 3.68 3.88 1dz7A3 PRO 8 HD3 0.05 0.21 0.19 -0.04 3.65 4.06 1dz7A3 GLU 9 H 0.01 0.07 0.13 -0.55 8.60 8.27 1dz7A3 GLU 9 HA -0.40 0.33 0.32 -0.75 4.29 3.78 1dz7A3 GLU 9 HB2 -0.05 0.01 0.12 -0.04 2.09 2.13 1dz7A3 GLU 9 HB3 -0.09 0.02 -0.11 -0.04 1.99 1.77 1dz7A3 GLU 9 HG2 -0.35 -0.17 0.09 -0.04 2.34 1.87 1dz7A3 GLU 9 HG3 -0.27 0.11 0.06 -0.04 2.34 2.20 1dz7A3 CYS 10 H -0.22 0.16 -0.13 -0.55 8.50 7.75 1dz7A3 CYS 10 HA -0.07 -0.21 0.39 -0.75 4.58 3.94 1dz7A3 CYS 10 HB2 -0.10 -0.12 0.10 -0.04 2.97 2.80 1dz7A3 CYS 10 HB3 -0.10 0.10 0.11 -0.04 2.97 3.03 1dz7A3 THR 11 H -0.01 -0.07 0.26 -0.55 8.28 7.90 1dz7A3 THR 11 HA 0.01 0.10 0.51 -0.75 4.39 4.25 1dz7A3 THR 11 HB -0.01 0.16 -0.08 -0.04 4.32 4.36 1dz7A3 THR 11 HG23 -0.00 -0.01 -0.18 -0.04 1.22 0.99 1dz7A3 LEU 12 H 0.02 0.32 0.17 -0.55 8.37 8.34 1dz7A3 LEU 12 HA 0.04 -0.00 0.92 -0.75 4.35 4.56 1dz7A3 LEU 12 HB2 0.03 0.15 0.13 -0.04 1.64 1.92 1dz7A3 LEU 12 HB3 0.01 -0.07 0.02 -0.04 1.64 1.55 1dz7A3 LEU 12 HG 0.19 -0.20 0.01 -0.04 1.64 1.60 1dz7A3 LEU 12 HD13 0.10 0.02 -0.40 -0.04 0.93 0.61 1dz7A3 LEU 12 HD23 0.10 -0.01 -0.14 -0.04 0.89 0.81 1dz7A3 GLN 13 H -0.03 0.12 -0.30 -0.55 8.47 7.72 1dz7A3 GLN 13 HA -0.01 0.25 0.68 -0.75 4.36 4.53 1dz7A3 GLN 13 HB2 -0.04 0.11 -0.02 -0.04 2.15 2.17 1dz7A3 GLN 13 HB3 -0.02 0.05 0.12 -0.04 2.02 2.13 1dz7A3 GLN 13 HG2 -0.00 -0.04 -0.16 -0.04 2.40 2.15 1dz7A3 GLN 13 HG3 -0.01 0.08 -0.03 -0.04 2.39 2.39 1dz7A3 GLN 13 HE21 0.00 -0.01 -0.04 -0.04 6.97 6.88 1dz7A3 GLN 13 HE22 0.00 0.01 -0.00 -0.04 7.69 7.66 1dz7A3 GLU 14 H -0.01 0.12 -0.92 -0.55 8.60 7.25 1dz7A3 GLU 14 HA -0.02 0.11 0.78 -0.75 4.29 4.41 1dz7A3 GLU 14 HB2 0.01 -0.04 0.10 -0.04 2.09 2.11 1dz7A3 GLU 14 HB3 0.01 -0.07 0.02 -0.04 1.99 1.91 1dz7A3 GLU 14 HG2 0.03 -0.09 -0.64 -0.04 2.34 1.60 1dz7A3 GLU 14 HG3 0.02 0.30 0.04 -0.04 2.34 2.66 1dz7A3 ASN 15 H -0.00 -0.01 -1.76 -0.55 8.53 6.21 1dz7A3 ASN 15 HA 0.05 0.35 0.86 -0.75 4.76 5.27 1dz7A3 ASN 15 HB2 0.09 0.10 0.04 -0.04 2.88 3.07 1dz7A3 ASN 15 HB3 0.01 0.07 -0.05 -0.04 2.79 2.78 1dz7A3 ASN 15 HD21 0.03 0.15 0.08 -0.04 7.03 7.25 1dz7A3 ASN 15 HD22 0.21 0.04 0.11 -0.04 7.74 8.07 1dz7A3 PRO 16 HA 0.09 0.05 0.46 -0.51 4.44 4.53 1dz7A3 PRO 16 HB2 0.02 0.05 0.10 -0.04 2.28 2.41 1dz7A3 PRO 16 HB3 0.03 0.04 0.05 -0.04 2.02 2.10 1dz7A3 PRO 16 HG2 -0.03 0.01 -0.04 -0.04 2.03 1.93 1dz7A3 PRO 16 HG3 -0.01 0.08 0.04 -0.04 2.03 2.11 1dz7A3 PRO 16 HD2 0.04 0.02 0.22 -0.04 3.68 3.92 1dz7A3 PRO 16 HD3 0.02 0.63 0.28 -0.04 3.65 4.54 1dz7A3 PHE 17 H 0.24 -0.08 -0.83 -0.55 8.34 7.12 1dz7A3 PHE 17 HA 0.05 0.17 0.52 -0.75 4.62 4.61 1dz7A3 PHE 17 HB2 0.06 0.00 0.07 -0.04 3.15 3.24 1dz7A3 PHE 17 HB3 0.13 -0.06 0.06 -0.04 3.06 3.15 1dz7A3 PHE 17 HD2 0.06 0.04 0.05 -0.04 7.28 7.39 1dz7A3 PHE 17 HE2 0.06 0.01 0.01 -0.04 7.38 7.42 1dz7A3 PHE 17 HZ 0.05 0.00 0.01 -0.04 7.32 7.34 1dz7A3 PHE 18 H 0.38 0.01 0.01 -0.55 8.34 8.17 1dz7A3 PHE 18 HA 0.05 0.10 0.48 -0.75 4.62 4.50 1dz7A3 PHE 18 HB2 0.04 -0.06 0.14 -0.04 3.15 3.23 1dz7A3 PHE 18 HB3 0.06 -0.11 0.18 -0.04 3.06 3.15 1dz7A3 PHE 18 HD2 0.03 -0.05 -0.43 -0.04 7.28 6.78 1dz7A3 PHE 18 HE2 0.02 0.03 -0.14 -0.04 7.38 7.24 1dz7A3 PHE 18 HZ 0.01 0.00 -0.02 -0.04 7.32 7.28 1dz7A3 SER 19 H 0.32 0.04 -0.15 -0.55 8.46 8.12 1dz7A3 SER 19 HA 0.22 -0.08 0.58 -0.75 4.49 4.46 1dz7A3 SER 19 HB2 0.09 -0.04 -0.01 -0.04 3.95 3.95 1dz7A3 SER 19 HB3 0.12 0.00 -0.16 -0.04 3.93 3.86 1dz7A3 GLN 20 H 0.22 0.99 0.40 -0.55 8.47 9.53 1dz7A3 GLN 20 HA 0.07 0.28 0.91 -0.75 4.36 4.86 1dz7A3 GLN 20 HB2 0.24 0.03 0.08 -0.04 2.15 2.45 1dz7A3 GLN 20 HB3 0.45 -0.06 0.01 -0.04 2.02 2.37 1dz7A3 GLN 20 HG2 0.12 -0.08 -0.25 -0.04 2.40 2.15 1dz7A3 GLN 20 HG3 0.10 0.03 -0.59 -0.04 2.39 1.89 1dz7A3 GLN 20 HE21 0.18 -0.04 -0.09 -0.04 6.97 6.98 1dz7A3 GLN 20 HE22 0.09 0.02 -0.08 -0.04 7.69 7.68 1dz7A3 PRO 21 HA 0.03 0.06 0.34 -0.51 4.44 4.35 1dz7A3 PRO 21 HB2 0.03 0.02 0.23 -0.04 2.28 2.52 1dz7A3 PRO 21 HB3 0.02 0.02 0.15 -0.04 2.02 2.17 1dz7A3 PRO 21 HG2 0.02 0.02 0.10 -0.04 2.03 2.14 1dz7A3 PRO 21 HG3 0.01 0.05 0.11 -0.04 2.03 2.17 1dz7A3 PRO 21 HD2 0.07 0.09 0.14 -0.04 3.68 3.94 1dz7A3 PRO 21 HD3 0.02 0.20 0.25 -0.04 3.65 4.08 1dz7A3 GLY 22 H 0.05 0.68 0.63 -0.55 8.43 9.24 1dz7A3 GLY 22 HA2 0.03 0.19 0.92 -0.51 4.01 4.64 1dz7A3 GLY 22 HA3 0.03 -0.03 0.29 -0.51 4.01 3.80 1dz7A3 ALA 23 H 0.07 0.46 0.10 -0.55 8.40 8.48 1dz7A3 ALA 23 HA 0.05 0.15 0.46 -0.75 4.34 4.24 1dz7A3 ALA 23 HB3 0.06 -0.01 -0.23 -0.04 1.41 1.19 1dz7A3 PRO 24 HA 0.10 0.01 0.73 -0.51 4.44 4.77 1dz7A3 PRO 24 HB2 0.04 0.07 -0.07 -0.04 2.28 2.28 1dz7A3 PRO 24 HB3 0.05 0.02 0.01 -0.04 2.02 2.06 1dz7A3 PRO 24 HG2 0.03 0.05 0.11 -0.04 2.03 2.18 1dz7A3 PRO 24 HG3 0.03 0.04 0.04 -0.04 2.03 2.10 1dz7A3 PRO 24 HD2 0.03 0.13 0.11 -0.04 3.68 3.91 1dz7A3 PRO 24 HD3 0.04 0.15 0.11 -0.04 3.65 3.90 1dz7A3 ILE 25 H 0.13 0.10 0.19 -0.55 8.25 8.11 1dz7A3 ILE 25 HA -0.09 0.03 0.21 -0.75 4.18 3.58 1dz7A3 ILE 25 HB 0.08 0.15 0.28 -0.04 1.89 2.36 1dz7A3 ILE 25 HG12 0.33 -0.01 0.05 -0.04 1.49 1.82 1dz7A3 ILE 25 HG13 -0.69 0.07 0.06 -0.04 1.21 0.62 1dz7A3 ILE 25 HG23 -0.15 0.06 0.18 -0.04 0.93 0.98 1dz7A3 ILE 25 HD13 -0.55 0.01 -0.08 -0.04 0.88 0.22 1dz7A3 LEU 26 H -0.12 0.14 0.17 -0.55 8.37 8.01 1dz7A3 LEU 26 HA -0.06 0.11 0.34 -0.75 4.35 3.99 1dz7A3 LEU 26 HB2 -0.20 -0.04 0.07 -0.04 1.64 1.43 1dz7A3 LEU 26 HB3 -0.05 -0.07 0.08 -0.04 1.64 1.55 1dz7A3 LEU 26 HG -0.05 -0.48 -1.05 -0.04 1.64 0.02 1dz7A3 LEU 26 HD13 0.04 -0.07 -0.27 -0.04 0.93 0.59 1dz7A3 LEU 26 HD23 0.01 0.11 -0.02 -0.04 0.89 0.95 1dz7A3 GLN 27 H -0.21 0.00 -0.03 -0.55 8.47 7.69 1dz7A3 GLN 27 HA -0.66 0.02 0.33 -0.75 4.36 3.29 1dz7A3 GLN 27 HB2 -0.19 0.05 0.42 -0.04 2.15 2.39 1dz7A3 GLN 27 HB3 -0.13 0.00 -0.33 -0.04 2.02 1.52 1dz7A3 GLN 27 HG2 -0.06 0.14 -0.12 -0.04 2.40 2.32 1dz7A3 GLN 27 HG3 -0.09 0.00 0.03 -0.04 2.39 2.29 1dz7A3 GLN 27 HE21 -0.17 -0.04 -0.03 -0.04 6.97 6.68 1dz7A3 GLN 27 HE22 -0.12 0.02 -0.03 -0.04 7.69 7.52 1dz7A3 CYS 28 H -0.09 0.06 0.14 -0.55 8.50 8.06 1dz7A3 CYS 28 HA 0.13 0.24 0.74 -0.75 4.58 4.93 1dz7A3 CYS 28 HB2 0.47 -0.10 0.14 -0.04 2.97 3.45 1dz7A3 CYS 28 HB3 0.15 0.11 0.07 -0.04 2.97 3.26 1dz7A3 MET 29 H 0.03 0.30 0.09 -0.55 8.47 8.34 1dz7A3 MET 29 HA 0.00 0.14 0.49 -0.75 4.52 4.40 1dz7A3 MET 29 HB2 0.00 -0.07 -0.10 -0.04 2.15 1.94 1dz7A3 MET 29 HB3 -0.00 -0.04 -0.08 -0.04 2.03 1.87 1dz7A3 MET 29 HG2 0.01 -0.03 -0.07 -0.04 2.63 2.51 1dz7A3 MET 29 HG3 0.01 0.13 -0.29 -0.04 2.56 2.37 1dz7A3 MET 29 HE3 0.02 0.05 -0.01 -0.04 2.10 2.12 1dz7A3 GLY 30 H -0.00 -0.12 -0.07 -0.55 8.43 7.68 1dz7A3 GLY 30 HA2 -0.00 0.17 0.38 -0.51 4.01 4.05 1dz7A3 GLY 30 HA3 -0.04 -0.22 0.38 -0.51 4.01 3.62 1dz7A3 CYS 31 H -0.13 -0.06 0.01 -0.55 8.50 7.77 1dz7A3 CYS 31 HA -0.08 0.08 0.39 -0.75 4.58 4.22 1dz7A3 CYS 31 HB2 -0.10 0.33 -0.56 -0.04 2.97 2.60 1dz7A3 CYS 31 HB3 -0.31 0.04 -0.07 -0.04 2.97 2.58 1dz7A3 CYS 32 H -0.16 0.17 0.07 -0.55 8.50 8.02 1dz7A3 CYS 32 HA -0.36 0.09 0.56 -0.75 4.58 4.12 1dz7A3 CYS 32 HB2 -0.10 -0.03 0.03 -0.04 2.97 2.82 1dz7A3 CYS 32 HB3 -0.08 0.16 0.00 -0.04 2.97 3.01 1dz7A3 PHE 33 H -0.16 -0.11 -0.64 -0.55 8.34 6.88 1dz7A3 PHE 33 HA -0.00 -0.07 0.30 -0.75 4.62 4.10 1dz7A3 PHE 33 HB2 0.01 0.26 0.05 -0.04 3.15 3.43 1dz7A3 PHE 33 HB3 0.00 0.00 0.03 -0.04 3.06 3.06 1dz7A3 PHE 33 HD2 0.01 -0.01 -0.07 -0.04 7.28 7.16 1dz7A3 PHE 33 HE2 0.01 -0.06 -0.01 -0.04 7.38 7.27 1dz7A3 PHE 33 HZ 0.00 0.14 0.01 -0.04 7.32 7.43 1dz7A3 SER 34 H 0.12 0.10 -0.01 -0.55 8.46 8.12 1dz7A3 SER 34 HA 0.04 0.13 0.42 -0.75 4.49 4.33 1dz7A3 SER 34 HB2 0.04 -0.04 0.04 -0.04 3.95 3.95 1dz7A3 SER 34 HB3 0.02 0.03 0.09 -0.04 3.93 4.03 1dz7A3 ARG 35 H 0.11 0.21 -0.91 -0.55 8.46 7.32 1dz7A3 ARG 35 HA 0.01 0.04 0.84 -0.75 4.34 4.47 1dz7A3 ARG 35 HB2 0.03 -0.06 0.02 -0.04 1.90 1.84 1dz7A3 ARG 35 HB3 0.01 0.29 -0.04 -0.04 1.80 2.01 1dz7A3 ARG 35 HG2 0.00 -0.11 -0.15 -0.04 1.67 1.37 1dz7A3 ARG 35 HG3 -0.02 0.01 -0.04 -0.04 1.67 1.57 1dz7A3 ARG 35 HD2 -0.01 -0.05 0.09 -0.04 3.22 3.21 1dz7A3 ARG 35 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.15 1dz7A3 ALA 36 H -0.03 -0.00 0.07 -0.55 8.40 7.89 1dz7A3 ALA 36 HA -0.07 0.07 0.26 -0.75 4.34 3.85 1dz7A3 ALA 36 HB3 -0.22 -0.04 0.12 -0.04 1.41 1.23 1dz7A3 TYR 37 H -0.39 0.00 0.12 -0.55 8.29 7.48 1dz7A3 TYR 37 HA 0.02 0.06 0.35 -0.75 4.56 4.23 1dz7A3 TYR 37 HB2 0.00 -0.02 0.10 -0.04 3.06 3.10 1dz7A3 TYR 37 HB3 0.01 -0.02 0.04 -0.04 2.98 2.97 1dz7A3 TYR 37 HD2 0.01 0.04 0.06 -0.04 7.15 7.21 1dz7A3 TYR 37 HE2 0.00 -0.00 0.03 -0.04 6.85 6.84 1dz7A3 PRO 38 HA 0.05 -0.10 0.29 -0.51 4.44 4.17 1dz7A3 PRO 38 HB2 0.00 0.03 -0.03 -0.04 2.28 2.24 1dz7A3 PRO 38 HB3 0.02 -0.03 0.03 -0.04 2.02 1.99 1dz7A3 PRO 38 HG2 -0.01 -0.01 -0.15 -0.04 2.03 1.82 1dz7A3 PRO 38 HG3 -0.00 0.00 -0.02 -0.04 2.03 1.97 1dz7A3 PRO 38 HD2 -0.01 -0.10 -0.25 -0.04 3.68 3.28 1dz7A3 PRO 38 HD3 0.10 0.07 0.02 -0.04 3.65 3.80 1dz7A3 THR 39 H 0.03 -0.03 0.08 -0.55 8.28 7.80 1dz7A3 THR 39 HA -0.05 -0.04 0.35 -0.75 4.39 3.90 1dz7A3 THR 39 HB 0.08 0.28 -0.36 -0.04 4.32 4.28 1dz7A3 THR 39 HG23 0.16 -0.01 -0.19 -0.04 1.22 1.14 1dz7A3 PRO 40 HA 0.01 -0.04 0.38 -0.51 4.44 4.28 1dz7A3 PRO 40 HB2 0.00 0.04 0.20 -0.04 2.28 2.48 1dz7A3 PRO 40 HB3 -0.01 -0.01 0.13 -0.04 2.02 2.10 1dz7A3 PRO 40 HG2 -0.08 0.06 0.10 -0.04 2.03 2.07 1dz7A3 PRO 40 HG3 -0.05 0.04 0.09 -0.04 2.03 2.07 1dz7A3 PRO 40 HD2 -0.09 0.13 0.17 -0.04 3.68 3.85 1dz7A3 PRO 40 HD3 -0.03 0.06 0.14 -0.04 3.65 3.78 1dz7A3 LEU 41 H 0.04 0.16 0.34 -0.55 8.37 8.36 1dz7A3 LEU 41 HA 0.04 -0.11 0.38 -0.75 4.35 3.90 1dz7A3 LEU 41 HB2 0.09 0.12 0.48 -0.04 1.64 2.29 1dz7A3 LEU 41 HB3 0.16 0.02 -0.28 -0.04 1.64 1.50 1dz7A3 LEU 41 HG 0.05 -0.05 -0.18 -0.04 1.64 1.42 1dz7A3 LEU 41 HD13 0.07 -0.02 -0.01 -0.04 0.93 0.94 1dz7A3 LEU 41 HD23 0.09 0.00 -0.32 -0.04 0.89 0.62 1dz7A3 ARG 42 H 0.03 0.08 0.11 -0.55 8.46 8.13 1dz7A3 ARG 42 HA 0.02 0.17 0.70 -0.75 4.34 4.47 1dz7A3 ARG 42 HB2 0.01 -0.07 0.22 -0.04 1.90 2.02 1dz7A3 ARG 42 HB3 -0.00 0.05 0.13 -0.04 1.80 1.93 1dz7A3 ARG 42 HG2 -0.01 0.06 0.03 -0.04 1.67 1.71 1dz7A3 ARG 42 HG3 -0.00 -0.05 0.05 -0.04 1.67 1.62 1dz7A3 ARG 42 HD2 -0.02 -0.05 0.02 -0.04 3.22 3.14 1dz7A3 ARG 42 HD3 -0.02 0.06 0.01 -0.04 3.22 3.23 1dz7A3 SER 43 H 0.05 0.37 0.24 -0.55 8.46 8.57 1dz7A3 SER 43 HA 0.01 -0.01 0.54 -0.75 4.49 4.28 1dz7A3 SER 43 HB2 0.01 -0.12 0.14 -0.04 3.95 3.93 1dz7A3 SER 43 HB3 0.08 0.14 0.13 -0.04 3.93 4.24 1dz7A3 LYS 44 H -0.01 0.00 0.16 -0.55 8.42 8.03 1dz7A3 LYS 44 HA -0.00 0.06 0.37 -0.75 4.32 3.99 1dz7A3 LYS 44 HB2 -0.01 0.01 0.08 -0.04 1.87 1.91 1dz7A3 LYS 44 HB3 -0.01 -0.03 0.24 -0.04 1.79 1.95 1dz7A3 LYS 44 HG2 -0.01 0.03 0.11 -0.04 1.46 1.55 1dz7A3 LYS 44 HG3 -0.02 -0.04 0.14 -0.04 1.46 1.50 1dz7A3 LYS 44 HD2 -0.02 -0.05 0.09 -0.04 1.69 1.67 1dz7A3 LYS 44 HD3 -0.01 0.04 0.10 -0.04 1.68 1.77 1dz7A3 LYS 44 HE2 -0.01 0.01 0.06 -0.04 2.99 3.01 1dz7A3 LYS 44 HE3 -0.01 0.02 0.06 -0.04 2.99 3.02 1dz7A3 LYS 45 H 0.00 0.18 0.22 -0.55 8.42 8.27 1dz7A3 LYS 45 HA 0.03 0.16 0.50 -0.75 4.32 4.26 1dz7A3 LYS 45 HB2 0.03 -0.13 0.14 -0.04 1.87 1.86 1dz7A3 LYS 45 HB3 0.02 0.24 -0.15 -0.04 1.79 1.86 1dz7A3 LYS 45 HG2 -0.01 0.05 -0.12 -0.04 1.46 1.34 1dz7A3 LYS 45 HG3 0.00 -0.03 -0.17 -0.04 1.46 1.22 1dz7A3 LYS 45 HD2 -0.00 0.02 -0.04 -0.04 1.69 1.62 1dz7A3 LYS 45 HD3 -0.02 0.00 -0.06 -0.04 1.68 1.57 1dz7A3 LYS 45 HE2 -0.00 0.00 -0.10 -0.04 2.99 2.85 1dz7A3 LYS 45 HE3 0.01 -0.06 -0.13 -0.04 2.99 2.77 1dz7A3 THR 46 H 0.03 0.19 0.05 -0.55 8.28 8.01 1dz7A3 THR 46 HA 0.01 -0.00 0.42 -0.75 4.39 4.05 1dz7A3 THR 46 HB -0.00 0.12 0.37 -0.04 4.32 4.77 1dz7A3 THR 46 HG23 -0.00 0.00 -0.32 -0.04 1.22 0.85 1dz7A3 MET 47 H 0.01 0.24 0.21 -0.55 8.47 8.38 1dz7A3 MET 47 HA 0.01 0.15 0.64 -0.75 4.52 4.57 1dz7A3 MET 47 HB2 0.02 0.03 0.14 -0.04 2.15 2.30 1dz7A3 MET 47 HB3 0.03 0.10 -0.07 -0.04 2.03 2.05 1dz7A3 MET 47 HG2 0.03 -0.03 -0.14 -0.04 2.63 2.45 1dz7A3 MET 47 HG3 0.01 -0.03 -0.06 -0.04 2.56 2.44 1dz7A3 MET 47 HE3 0.01 0.03 -0.25 -0.04 2.10 1.85 1dz7A3 LEU 48 H 0.01 0.30 0.24 -0.55 8.37 8.37 1dz7A3 LEU 48 HA 0.00 0.05 0.65 -0.75 4.35 4.30 1dz7A3 LEU 48 HB2 0.00 -0.06 0.15 -0.04 1.64 1.69 1dz7A3 LEU 48 HB3 0.00 -0.01 -0.28 -0.04 1.64 1.32 1dz7A3 LEU 48 HG 0.00 0.09 -0.05 -0.04 1.64 1.65 1dz7A3 LEU 48 HD13 0.00 -0.05 -0.10 -0.04 0.93 0.74 1dz7A3 LEU 48 HD23 -0.00 -0.03 -0.06 -0.04 0.89 0.76 1dz7A3 VAL 49 H 0.00 0.04 0.15 -0.55 8.24 7.89 1dz7A3 VAL 49 HA 0.00 0.07 0.36 -0.75 4.13 3.81 1dz7A3 VAL 49 HB 0.00 -0.00 0.16 -0.04 2.12 2.24 1dz7A3 VAL 49 HG13 0.00 -0.00 -0.10 -0.04 0.97 0.82 1dz7A3 VAL 49 HG23 0.00 0.02 0.12 -0.04 0.95 1.05 1dz7A3 GLN 50 H 0.00 0.01 0.12 -0.55 8.47 8.05 1dz7A3 GLN 50 HA 0.00 -0.12 0.44 -0.75 4.36 3.93 1dz7A3 GLN 50 HB2 0.00 0.09 -0.46 -0.04 2.15 1.74 1dz7A3 GLN 50 HB3 0.00 0.02 0.13 -0.04 2.02 2.13 1dz7A3 GLN 50 HG2 0.00 -0.06 0.06 -0.04 2.40 2.37 1dz7A3 GLN 50 HG3 0.00 -0.02 -0.05 -0.04 2.39 2.27 1dz7A3 GLN 50 HE21 0.00 0.00 -0.02 -0.04 6.97 6.91 1dz7A3 GLN 50 HE22 0.00 -0.02 -0.00 -0.04 7.69 7.62 1dz7A3 LYS 51 H 0.00 0.00 0.13 -0.55 8.42 8.00 1dz7A3 LYS 51 HA 0.00 -0.00 0.33 -0.75 4.32 3.90 1dz7A3 LYS 51 HB2 -0.00 -0.02 0.11 -0.04 1.87 1.92 1dz7A3 LYS 51 HB3 -0.00 -0.05 -0.16 -0.04 1.79 1.53 1dz7A3 LYS 51 HG2 -0.00 0.33 -0.29 -0.04 1.46 1.45 1dz7A3 LYS 51 HG3 -0.00 -0.01 -0.20 -0.04 1.46 1.20 1dz7A3 LYS 51 HD2 -0.00 -0.02 -0.07 -0.04 1.69 1.56 1dz7A3 LYS 51 HD3 -0.00 -0.05 -0.13 -0.04 1.68 1.46 1dz7A3 LYS 51 HE2 -0.00 0.05 -0.14 -0.04 2.99 2.86 1dz7A3 LYS 51 HE3 -0.01 0.03 -0.13 -0.04 2.99 2.85 1dz7A3 ASN 52 H -0.00 0.10 0.11 -0.55 8.53 8.19 1dz7A3 ASN 52 HA 0.01 0.16 0.88 -0.75 4.76 5.05 1dz7A3 ASN 52 HB2 -0.00 0.09 0.05 -0.04 2.88 2.97 1dz7A3 ASN 52 HB3 0.01 -0.01 0.05 -0.04 2.79 2.79 1dz7A3 ASN 52 HD21 -0.01 0.07 0.25 -0.04 7.03 7.30 1dz7A3 ASN 52 HD22 -0.01 -0.01 0.09 -0.04 7.74 7.78 1dz7A3 VAL 53 H 0.01 0.24 0.13 -0.55 8.24 8.06 1dz7A3 VAL 53 HA -0.00 0.03 0.44 -0.75 4.13 3.84 1dz7A3 VAL 53 HB 0.00 -0.02 0.04 -0.04 2.12 2.10 1dz7A3 VAL 53 HG13 0.00 0.04 0.05 -0.04 0.97 1.02 1dz7A3 VAL 53 HG23 0.02 0.00 0.16 -0.04 0.95 1.09 1dz7A3 THR 54 H -0.01 0.12 0.08 -0.55 8.28 7.92 1dz7A3 THR 54 HA -0.04 0.01 0.44 -0.75 4.39 4.05 1dz7A3 THR 54 HB -0.07 -0.04 0.00 -0.04 4.32 4.17 1dz7A3 THR 54 HG23 -0.08 -0.03 0.14 -0.04 1.22 1.22 1dz7A3 SER 55 H -0.03 0.31 0.19 -0.55 8.46 8.37 1dz7A3 SER 55 HA -0.03 0.09 0.36 -0.75 4.49 4.15 1dz7A3 SER 55 HB2 -0.02 0.10 -0.35 -0.04 3.95 3.64 1dz7A3 SER 55 HB3 -0.02 -0.03 -0.06 -0.04 3.93 3.79 1dz7A3 GLU 56 H -0.02 0.25 0.16 -0.55 8.60 8.45 1dz7A3 GLU 56 HA -0.01 0.06 0.49 -0.75 4.29 4.08 1dz7A3 GLU 56 HB2 -0.00 0.04 -0.24 -0.04 2.09 1.85 1dz7A3 GLU 56 HB3 0.01 -0.11 -0.03 -0.04 1.99 1.82 1dz7A3 GLU 56 HG2 0.00 0.23 -0.10 -0.04 2.34 2.43 1dz7A3 GLU 56 HG3 0.02 -0.02 -0.92 -0.04 2.34 1.38 1dz7A3 SER 57 H -0.02 0.16 -0.10 -0.55 8.46 7.96 1dz7A3 SER 57 HA -0.02 0.06 0.39 -0.75 4.49 4.17 1dz7A3 SER 57 HB2 -0.03 -0.07 -0.41 -0.04 3.95 3.41 1dz7A3 SER 57 HB3 -0.04 0.00 0.06 -0.04 3.93 3.91 1dz7A3 THR 58 H -0.05 0.08 0.01 -0.55 8.28 7.78 1dz7A3 THR 58 HA -0.08 0.03 0.17 -0.75 4.39 3.75 1dz7A3 THR 58 HB -0.08 -0.14 -0.03 -0.04 4.32 4.02 1dz7A3 THR 58 HG23 -0.04 0.04 -0.12 -0.04 1.22 1.06 1dz7A3 CYS 59 H -0.12 -0.01 0.15 -0.55 8.50 7.98 1dz7A3 CYS 59 HA -0.09 -0.02 0.41 -0.75 4.58 4.13 1dz7A3 CYS 59 HB2 -0.12 -0.05 -0.06 -0.04 2.97 2.70 1dz7A3 CYS 59 HB3 -0.10 0.18 0.30 -0.04 2.97 3.31 1dz7A3 CYS 60 H -0.08 0.16 0.11 -0.55 8.50 8.14 1dz7A3 CYS 60 HA -0.22 0.54 0.55 -0.75 4.58 4.70 1dz7A3 CYS 60 HB2 -0.05 -0.03 0.12 -0.04 2.97 2.97 1dz7A3 CYS 60 HB3 -0.04 -0.08 -0.15 -0.04 2.97 2.66 1dz7A3 VAL 61 H -0.29 0.52 0.06 -0.55 8.24 7.99 1dz7A3 VAL 61 HA 0.00 0.15 0.87 -0.75 4.13 4.40 1dz7A3 VAL 61 HB 0.11 0.06 0.12 -0.04 2.12 2.36 1dz7A3 VAL 61 HG13 0.06 -0.03 -0.07 -0.04 0.97 0.89 1dz7A3 VAL 61 HG23 -0.08 0.05 -0.00 -0.04 0.95 0.87 1dz7A3 ALA 62 H -0.15 0.15 -0.17 -0.55 8.40 7.69 1dz7A3 ALA 62 HA -0.17 0.02 0.64 -0.75 4.34 4.08 1dz7A3 ALA 62 HB3 -0.69 -0.04 -0.03 -0.04 1.41 0.61 1dz7A3 LYS 63 H -0.03 -0.07 -0.41 -0.55 8.42 7.36 1dz7A3 LYS 63 HA -0.51 0.10 0.25 -0.75 4.32 3.41 1dz7A3 LYS 63 HB2 -0.12 -0.05 -0.27 -0.04 1.87 1.39 1dz7A3 LYS 63 HB3 -0.11 -0.12 -0.27 -0.04 1.79 1.26 1dz7A3 LYS 63 HG2 -0.22 0.06 -0.13 -0.04 1.46 1.13 1dz7A3 LYS 63 HG3 -0.25 0.01 -0.05 -0.04 1.46 1.13 1dz7A3 LYS 63 HD2 -0.08 -0.05 -0.13 -0.04 1.69 1.39 1dz7A3 LYS 63 HD3 -0.10 0.02 -0.14 -0.04 1.68 1.43 1dz7A3 LYS 63 HE2 -0.09 0.01 -0.05 -0.04 2.99 2.82 1dz7A3 LYS 63 HE3 -0.07 -0.01 -0.06 -0.04 2.99 2.80 1dz7A3 SER 64 H -0.19 0.18 -0.58 -0.55 8.46 7.33 1dz7A3 SER 64 HA -0.46 0.12 0.54 -0.75 4.49 3.93 1dz7A3 SER 64 HB2 -0.13 -0.09 -0.30 -0.04 3.95 3.39 1dz7A3 SER 64 HB3 -0.10 0.00 -0.10 -0.04 3.93 3.70 1dz7A3 TYR 65 H -0.75 0.20 0.13 -0.55 8.29 7.32 1dz7A3 TYR 65 HA 0.05 0.21 0.88 -0.75 4.56 4.96 1dz7A3 TYR 65 HB2 0.06 -0.50 -0.04 -0.04 3.06 2.54 1dz7A3 TYR 65 HB3 0.05 0.02 0.12 -0.04 2.98 3.13 1dz7A3 TYR 65 HD2 -0.01 -0.00 -0.03 -0.04 7.15 7.07 1dz7A3 TYR 65 HE2 0.01 0.03 -0.01 -0.04 6.85 6.84 1dz7A3 ASN 66 H 0.17 0.23 -0.81 -0.55 8.53 7.57 1dz7A3 ASN 66 HA 0.10 0.24 0.80 -0.75 4.76 5.15 1dz7A3 ASN 66 HB2 0.05 0.24 -0.04 -0.04 2.88 3.09 1dz7A3 ASN 66 HB3 0.00 -0.07 0.03 -0.04 2.79 2.72 1dz7A3 ASN 66 HD21 0.02 0.00 0.04 -0.04 7.03 7.06 1dz7A3 ASN 66 HD22 0.03 -0.01 -0.01 -0.04 7.74 7.71 1dz7A3 ARG 67 H 0.11 0.07 -0.59 -0.55 8.46 7.49 1dz7A3 ARG 67 HA -0.04 -0.43 0.32 -0.75 4.34 3.43 1dz7A3 ARG 67 HB2 -0.13 0.09 -0.05 -0.04 1.90 1.78 1dz7A3 ARG 67 HB3 -0.07 0.15 -0.05 -0.04 1.80 1.80 1dz7A3 ARG 67 HG2 -0.07 -0.24 0.09 -0.04 1.67 1.41 1dz7A3 ARG 67 HG3 -0.18 0.04 0.05 -0.04 1.67 1.53 1dz7A3 ARG 67 HD2 -0.08 0.02 0.00 -0.04 3.22 3.13 1dz7A3 ARG 67 HD3 -0.15 0.08 -0.02 -0.04 3.22 3.09 1dz7A3 VAL 68 H -0.15 -0.25 0.02 -0.55 8.24 7.31 1dz7A3 VAL 68 HA -0.14 0.34 0.81 -0.75 4.13 4.38 1dz7A3 VAL 68 HB -1.97 0.13 0.10 -0.04 2.12 0.34 1dz7A3 VAL 68 HG13 -0.35 0.12 -0.38 -0.04 0.97 0.33 1dz7A3 VAL 68 HG23 -1.17 -0.05 0.01 -0.04 0.95 -0.30 1dz7A3 THR 69 H -0.03 0.04 -0.08 -0.55 8.28 7.66 1dz7A3 THR 69 HA 0.05 0.28 0.23 -0.75 4.39 4.19 1dz7A3 THR 69 HB 0.03 0.02 0.02 -0.04 4.32 4.36 1dz7A3 THR 69 HG23 0.01 0.06 -0.33 -0.04 1.22 0.93 1dz7A3 VAL 70 H 0.15 0.45 0.28 -0.55 8.24 8.56 1dz7A3 VAL 70 HA 0.15 0.31 0.95 -0.75 4.13 4.78 1dz7A3 VAL 70 HB 0.12 -0.10 0.15 -0.04 2.12 2.25 1dz7A3 VAL 70 HG13 0.15 0.04 0.13 -0.04 0.97 1.25 1dz7A3 VAL 70 HG23 0.30 0.09 0.10 -0.04 0.95 1.39 1dz7A3 MET 71 H -0.09 0.18 0.17 -0.55 8.47 8.17 1dz7A3 MET 71 HA -0.19 0.13 0.34 -0.75 4.52 4.05 1dz7A3 MET 71 HB2 -0.83 -0.09 0.16 -0.04 2.15 1.35 1dz7A3 MET 71 HB3 -0.33 0.10 0.19 -0.04 2.03 1.96 1dz7A3 MET 71 HG2 0.07 -0.14 -0.13 -0.04 2.63 2.39 1dz7A3 MET 71 HG3 0.07 0.07 0.01 -0.04 2.56 2.67 1dz7A3 MET 71 HE3 -0.28 0.02 0.05 -0.04 2.10 1.85 1dz7A3 GLY 72 H -0.45 0.11 0.18 -0.55 8.43 7.72 1dz7A3 GLY 72 HA2 -0.25 0.00 0.36 -0.51 4.01 3.61 1dz7A3 GLY 72 HA3 -0.16 0.09 0.38 -0.51 4.01 3.81 1dz7A3 GLY 73 H -0.30 -0.03 -0.57 -0.55 8.43 6.98 1dz7A3 GLY 73 HA2 -0.07 0.13 0.78 -0.51 4.01 4.34 1dz7A3 GLY 73 HA3 -0.05 0.07 0.14 -0.51 4.01 3.67 1dz7A3 PHE 74 H -0.15 0.29 -0.03 -0.55 8.34 7.90 1dz7A3 PHE 74 HA -0.01 0.09 0.41 -0.75 4.62 4.35 1dz7A3 PHE 74 HB2 -0.02 -0.11 0.06 -0.04 3.15 3.04 1dz7A3 PHE 74 HB3 -0.01 0.06 -0.06 -0.04 3.06 3.01 1dz7A3 PHE 74 HD2 -0.04 0.00 -0.04 -0.04 7.28 7.15 1dz7A3 PHE 74 HE2 -0.02 0.04 -0.02 -0.04 7.38 7.34 1dz7A3 PHE 74 HZ 0.01 0.04 -0.01 -0.04 7.32 7.32 1dz7A3 LYS 75 H 0.14 0.26 0.27 -0.55 8.42 8.54 1dz7A3 LYS 75 HA 0.02 -0.03 0.75 -0.75 4.32 4.30 1dz7A3 LYS 75 HB2 0.03 0.04 0.21 -0.04 1.87 2.10 1dz7A3 LYS 75 HB3 -0.01 -0.07 0.11 -0.04 1.79 1.78 1dz7A3 LYS 75 HG2 0.06 0.29 0.24 -0.04 1.46 2.01 1dz7A3 LYS 75 HG3 0.02 0.01 0.12 -0.04 1.46 1.57 1dz7A3 LYS 75 HD2 -0.02 -0.13 0.02 -0.04 1.69 1.52 1dz7A3 LYS 75 HD3 0.00 0.13 0.00 -0.04 1.68 1.78 1dz7A3 LYS 75 HE2 -0.03 -0.05 0.03 -0.04 2.99 2.90 1dz7A3 LYS 75 HE3 -0.02 0.02 0.02 -0.04 2.99 2.96 1dz7A3 VAL 76 H -0.05 0.13 0.10 -0.55 8.24 7.87 1dz7A3 VAL 76 HA -0.16 0.32 0.75 -0.75 4.13 4.29 1dz7A3 VAL 76 HB -0.20 -0.17 0.04 -0.04 2.12 1.75 1dz7A3 VAL 76 HG13 -0.07 -0.00 -0.00 -0.04 0.97 0.85 1dz7A3 VAL 76 HG23 -0.20 -0.06 -0.01 -0.04 0.95 0.64 1dz7A3 GLU 77 H 0.00 0.14 -0.30 -0.55 8.60 7.89 1dz7A3 GLU 77 HA 0.02 0.02 0.32 -0.75 4.29 3.90 1dz7A3 GLU 77 HB2 0.51 0.03 0.08 -0.04 2.09 2.67 1dz7A3 GLU 77 HB3 0.06 0.11 0.06 -0.04 1.99 2.17 1dz7A3 GLU 77 HG2 0.35 -0.14 -0.59 -0.04 2.34 1.93 1dz7A3 GLU 77 HG3 0.57 0.07 -0.15 -0.04 2.34 2.79 1dz7A3 ASN 78 H -0.05 -0.21 -0.99 -0.55 8.53 6.74 1dz7A3 ASN 78 HA -0.07 -0.01 0.13 -0.75 4.76 4.05 1dz7A3 ASN 78 HB2 -0.11 0.14 -0.85 -0.04 2.88 2.02 1dz7A3 ASN 78 HB3 0.02 -0.15 -0.14 -0.04 2.79 2.48 1dz7A3 ASN 78 HD21 0.02 -0.01 -0.31 -0.04 7.03 6.70 1dz7A3 ASN 78 HD22 -0.01 0.07 -0.26 -0.04 7.74 7.51 1dz7A3 HIS 79 H 0.08 0.29 -0.30 -0.55 8.41 7.93 1dz7A3 HIS 79 HA 0.05 0.13 0.58 -0.75 4.63 4.65 1dz7A3 HIS 79 HB2 0.01 -0.15 0.11 -0.04 3.26 3.20 1dz7A3 HIS 79 HB3 0.02 -0.01 -0.08 -0.04 3.20 3.09 1dz7A3 HIS 79 HD2 0.10 0.39 -0.15 -0.04 6.97 7.25 1dz7A3 HIS 79 HE1 0.05 0.17 -0.00 -0.04 7.75 7.92 1dz7A3 THR 80 H 0.06 0.82 0.67 -0.55 8.28 9.28 1dz7A3 THR 80 HA 0.03 0.10 0.63 -0.75 4.39 4.40 1dz7A3 THR 80 HB 0.01 -0.04 0.05 -0.04 4.32 4.30 1dz7A3 THR 80 HG23 0.03 0.05 -0.27 -0.04 1.22 0.99 1dz7A3 ALA 81 H -0.01 0.29 0.12 -0.55 8.40 8.25 1dz7A3 ALA 81 HA 0.00 0.15 0.45 -0.75 4.34 4.18 1dz7A3 ALA 81 HB3 -0.05 0.06 -0.08 -0.04 1.41 1.31 1dz7A3 CYS 82 H 0.00 0.37 0.12 -0.55 8.50 8.45 1dz7A3 CYS 82 HA 0.00 -0.08 0.95 -0.75 4.58 4.70 1dz7A3 CYS 82 HB2 0.02 0.07 -0.07 -0.04 2.97 2.96 1dz7A3 CYS 82 HB3 0.01 0.03 -0.19 -0.04 2.97 2.77 1dz7A3 HIS 83 H 0.18 0.13 -0.12 -0.55 8.41 8.06 1dz7A3 HIS 83 HA -0.05 0.20 0.89 -0.75 4.63 4.92 1dz7A3 HIS 83 HB2 -0.06 0.11 -0.06 -0.04 3.26 3.21 1dz7A3 HIS 83 HB3 -0.06 -0.01 -0.19 -0.04 3.20 2.89 1dz7A3 HIS 83 HD2 -0.10 -0.23 -0.49 -0.04 6.97 6.11 1dz7A3 HIS 83 HE1 -0.08 0.09 -0.08 -0.04 7.75 7.64 1dz7A3 CYS 84 H -0.05 0.20 0.06 -0.55 8.50 8.16 1dz7A3 CYS 84 HA -0.18 0.04 0.07 -0.75 4.58 3.75 1dz7A3 CYS 84 HB2 -0.08 0.01 0.11 -0.04 2.97 2.96 1dz7A3 CYS 84 HB3 -0.08 0.08 0.02 -0.04 2.97 2.96 1dz7A3 SER 85 H -0.23 0.97 0.38 -0.55 8.46 9.03 1dz7A3 SER 85 HA -0.11 -0.04 0.32 -0.75 4.49 3.91 1dz7A3 SER 85 HB2 -0.12 0.10 -0.58 -0.04 3.95 3.31 1dz7A3 SER 85 HB3 -0.12 0.10 -0.04 -0.04 3.93 3.83 1dz7A3 THR 86 H -0.10 0.11 0.11 -0.55 8.28 7.86 1dz7A3 THR 86 HA -0.11 -0.05 0.38 -0.75 4.39 3.85 1dz7A3 THR 86 HB -0.11 -0.03 0.17 -0.04 4.32 4.31 1dz7A3 THR 86 HG23 -0.13 0.08 -0.10 -0.04 1.22 1.04 1dz7A3 CYS 87 H -0.18 0.02 0.16 -0.55 8.50 7.96 1dz7A3 CYS 87 HA -0.08 0.16 0.68 -0.75 4.58 4.59 1dz7A3 CYS 87 HB2 -0.14 -0.31 0.17 -0.04 2.97 2.65 1dz7A3 CYS 87 HB3 -0.16 0.04 -0.05 -0.04 2.97 2.76 1dz7A3 TYR 88 H -0.05 0.01 0.08 -0.55 8.29 7.78 1dz7A3 TYR 88 HA 0.18 0.06 0.26 -0.75 4.56 4.31 1dz7A3 TYR 88 HB2 0.02 -0.08 0.12 -0.04 3.06 3.07 1dz7A3 TYR 88 HB3 0.07 0.01 0.11 -0.04 2.98 3.13 1dz7A3 TYR 88 HD2 0.21 0.02 -0.27 -0.04 7.15 7.07 1dz7A3 TYR 88 HE2 0.19 0.01 -0.06 -0.04 6.85 6.95 1dz7A3 TYR 89 H 0.20 0.03 0.08 -0.55 8.29 8.05 1dz7A3 TYR 89 HA 0.12 -0.09 0.36 -0.75 4.56 4.20 1dz7A3 TYR 89 HB2 0.37 0.07 -0.48 -0.04 3.06 2.98 1dz7A3 TYR 89 HB3 0.14 0.02 0.18 -0.04 2.98 3.28 1dz7A3 TYR 89 HD2 0.27 -0.01 -0.08 -0.04 7.15 7.30 1dz7A3 TYR 89 HE2 0.03 -0.00 -0.02 -0.04 6.85 6.81 1dz7A3 HIS 90 H -0.02 0.03 -0.05 -0.55 8.41 7.83 1dz7A3 HIS 90 HA 0.10 -0.06 0.39 -0.75 4.63 4.30 1dz7A3 HIS 90 HB2 0.05 -0.03 0.06 -0.04 3.26 3.30 1dz7A3 HIS 90 HB3 0.07 0.41 -0.03 -0.04 3.20 3.60 1dz7A3 HIS 90 HD2 0.08 0.11 -0.41 -0.04 6.97 6.70 1dz7A3 HIS 90 HE1 0.03 -0.04 -0.04 -0.04 7.75 7.66 1dz7A3 LYS 91 H 0.08 0.08 0.08 -0.55 8.42 8.10 1dz7A3 LYS 91 HA -0.05 0.06 0.33 -0.75 4.32 3.91 1dz7A3 LYS 91 HB2 0.01 -0.00 0.15 -0.04 1.87 1.99 1dz7A3 LYS 91 HB3 0.04 0.01 0.13 -0.04 1.79 1.93 1dz7A3 LYS 91 HG2 0.05 0.01 -0.18 -0.04 1.46 1.31 1dz7A3 LYS 91 HG3 0.03 -0.07 -0.14 -0.04 1.46 1.25 1dz7A3 LYS 91 HD2 0.03 0.03 -0.04 -0.04 1.69 1.67 1dz7A3 LYS 91 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 1dz7A3 LYS 91 HE2 0.05 -0.03 0.02 -0.04 2.99 2.98 1dz7A3 LYS 91 HE3 0.04 0.03 -0.02 -0.04 2.99 2.99 1dz7A3 SER 92 H 0.01 0.09 0.06 -0.55 8.46 8.08 1dz7A3 SER 92 HA 0.05 0.17 0.24 -0.75 4.49 4.19 1dz7A3 SER 92 HB2 0.01 -0.03 0.11 -0.04 3.95 4.00 1dz7A3 SER 92 HB3 0.02 0.01 0.07 -0.04 3.93 3.99