============================================================================= 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 -20.830 3.382 -3.391 -99.200 -91.000 PHE 18 1.000 -17.471 -0.468 -2.077 -99.200 -91.000 PHE 33 1.000 7.452 8.911 -1.913 -99.200 -91.000 TYR 37 0.840 19.085 -3.776 -7.350 -99.200 -91.000 TYR 65 0.840 -7.531 -10.974 1.494 -99.200 -91.000 PHE 74 1.000 -18.167 -2.930 -7.692 -99.200 -91.000 HIS 79 0.900 -7.132 -3.473 -0.072 -99.200 -91.000 HIS 83 0.900 1.693 -6.427 1.504 -99.200 -91.000 TYR 88 0.840 12.115 -7.489 -11.123 -99.200 -91.000 TYR 89 0.840 4.229 -7.223 -15.475 -99.200 -91.000 HIS 90 0.900 11.894 -2.935 -13.809 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dz7A13 ALA 1 HA 0.01 -0.05 0.16 -0.75 4.34 3.70 1dz7A13 ALA 1 HB3 0.00 -0.01 -0.04 -0.04 1.41 1.32 1dz7A13 PRO 2 HA 0.01 -0.01 0.26 -0.51 4.44 4.20 1dz7A13 PRO 2 HB2 0.01 0.01 0.19 -0.04 2.28 2.45 1dz7A13 PRO 2 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 1dz7A13 PRO 2 HG2 0.01 0.02 0.08 -0.04 2.03 2.09 1dz7A13 PRO 2 HG3 0.02 0.02 0.07 -0.04 2.03 2.10 1dz7A13 PRO 2 HD2 0.01 0.09 0.11 -0.04 3.68 3.85 1dz7A13 PRO 2 HD3 0.01 0.11 0.12 -0.04 3.65 3.86 1dz7A13 ASP 3 H 0.01 0.23 0.13 -0.55 8.40 8.22 1dz7A13 ASP 3 HA 0.00 -0.04 0.34 -0.75 4.63 4.18 1dz7A13 ASP 3 HB2 0.00 0.06 -0.47 -0.04 2.71 2.26 1dz7A13 ASP 3 HB3 0.00 -0.10 0.10 -0.04 2.70 2.65 1dz7A13 VAL 4 H 0.00 0.18 0.08 -0.55 8.24 7.96 1dz7A13 VAL 4 HA 0.00 0.03 0.66 -0.75 4.13 4.07 1dz7A13 VAL 4 HB 0.00 -0.04 0.07 -0.04 2.12 2.11 1dz7A13 VAL 4 HG13 0.00 0.03 0.07 -0.04 0.97 1.03 1dz7A13 VAL 4 HG23 0.00 -0.00 -0.09 -0.04 0.95 0.82 1dz7A13 GLN 5 H 0.00 0.05 0.15 -0.55 8.47 8.13 1dz7A13 GLN 5 HA 0.01 -0.04 0.41 -0.75 4.36 3.98 1dz7A13 GLN 5 HB2 0.00 -0.07 0.05 -0.04 2.15 2.09 1dz7A13 GLN 5 HB3 0.01 0.07 0.07 -0.04 2.02 2.13 1dz7A13 GLN 5 HG2 0.00 -0.02 -0.01 -0.04 2.40 2.34 1dz7A13 GLN 5 HG3 0.01 0.05 -0.02 -0.04 2.39 2.39 1dz7A13 GLN 5 HE21 0.00 -0.00 0.01 -0.04 6.97 6.94 1dz7A13 GLN 5 HE22 0.00 -0.01 0.02 -0.04 7.69 7.66 1dz7A13 ASP 6 H 0.01 0.11 0.06 -0.55 8.40 8.04 1dz7A13 ASP 6 HA 0.02 0.21 0.72 -0.75 4.63 4.82 1dz7A13 ASP 6 HB2 0.02 -0.11 -0.08 -0.04 2.71 2.50 1dz7A13 ASP 6 HB3 0.01 0.34 -0.37 -0.04 2.70 2.64 1dz7A13 CYS 7 H 0.03 0.18 0.01 -0.55 8.50 8.18 1dz7A13 CYS 7 HA 0.03 0.23 0.93 -0.75 4.58 5.01 1dz7A13 CYS 7 HB2 0.03 -0.01 -0.04 -0.04 2.97 2.91 1dz7A13 CYS 7 HB3 0.06 -0.02 0.16 -0.04 2.97 3.14 1dz7A13 PRO 8 HA 0.05 0.02 0.45 -0.51 4.44 4.46 1dz7A13 PRO 8 HB2 0.02 0.10 -0.03 -0.04 2.28 2.33 1dz7A13 PRO 8 HB3 0.02 -0.00 0.03 -0.04 2.02 2.03 1dz7A13 PRO 8 HG2 0.02 0.05 0.06 -0.04 2.03 2.11 1dz7A13 PRO 8 HG3 0.02 0.03 0.01 -0.04 2.03 2.04 1dz7A13 PRO 8 HD2 0.03 0.09 0.20 -0.04 3.68 3.95 1dz7A13 PRO 8 HD3 0.02 0.17 -0.23 -0.04 3.65 3.57 1dz7A13 GLU 9 H 0.03 0.07 0.14 -0.55 8.60 8.29 1dz7A13 GLU 9 HA -0.07 0.39 0.23 -0.75 4.29 4.09 1dz7A13 GLU 9 HB2 -0.06 -0.01 0.14 -0.04 2.09 2.12 1dz7A13 GLU 9 HB3 -0.10 0.12 -0.06 -0.04 1.99 1.91 1dz7A13 GLU 9 HG2 -0.58 0.07 0.19 -0.04 2.34 1.98 1dz7A13 GLU 9 HG3 -0.35 0.04 0.11 -0.04 2.34 2.09 1dz7A13 CYS 10 H -0.11 0.05 -0.20 -0.55 8.50 7.69 1dz7A13 CYS 10 HA -0.00 0.01 0.19 -0.75 4.58 4.03 1dz7A13 CYS 10 HB2 -0.02 -0.09 -0.09 -0.04 2.97 2.73 1dz7A13 CYS 10 HB3 -0.05 -0.00 0.04 -0.04 2.97 2.91 1dz7A13 THR 11 H 0.02 0.21 -0.11 -0.55 8.28 7.86 1dz7A13 THR 11 HA 0.01 0.03 0.30 -0.75 4.39 3.98 1dz7A13 THR 11 HB -0.01 0.20 0.03 -0.04 4.32 4.51 1dz7A13 THR 11 HG23 0.00 0.10 -0.30 -0.04 1.22 0.98 1dz7A13 LEU 12 H 0.02 0.28 0.15 -0.55 8.37 8.28 1dz7A13 LEU 12 HA 0.06 -0.04 0.95 -0.75 4.35 4.57 1dz7A13 LEU 12 HB2 0.03 0.14 0.15 -0.04 1.64 1.92 1dz7A13 LEU 12 HB3 0.01 -0.05 0.00 -0.04 1.64 1.56 1dz7A13 LEU 12 HG 0.13 -0.22 0.05 -0.04 1.64 1.56 1dz7A13 LEU 12 HD13 0.16 -0.07 -0.33 -0.04 0.93 0.65 1dz7A13 LEU 12 HD23 0.10 0.02 -0.12 -0.04 0.89 0.86 1dz7A13 GLN 13 H -0.01 0.04 -0.15 -0.55 8.47 7.80 1dz7A13 GLN 13 HA -0.02 0.24 0.54 -0.75 4.36 4.37 1dz7A13 GLN 13 HB2 -0.04 -0.07 -0.05 -0.04 2.15 1.95 1dz7A13 GLN 13 HB3 -0.03 0.08 0.10 -0.04 2.02 2.14 1dz7A13 GLN 13 HG2 0.00 0.01 -0.13 -0.04 2.40 2.24 1dz7A13 GLN 13 HG3 -0.00 0.11 -0.10 -0.04 2.39 2.36 1dz7A13 GLN 13 HE21 0.00 0.09 -0.10 -0.04 6.97 6.93 1dz7A13 GLN 13 HE22 0.00 -0.00 -0.05 -0.04 7.69 7.60 1dz7A13 GLU 14 H -0.02 0.17 -1.12 -0.55 8.60 7.08 1dz7A13 GLU 14 HA -0.04 0.20 0.62 -0.75 4.29 4.31 1dz7A13 GLU 14 HB2 -0.02 -0.03 0.07 -0.04 2.09 2.07 1dz7A13 GLU 14 HB3 -0.02 -0.01 0.02 -0.04 1.99 1.93 1dz7A13 GLU 14 HG2 -0.01 -0.09 -0.05 -0.04 2.34 2.15 1dz7A13 GLU 14 HG3 -0.01 0.23 -0.12 -0.04 2.34 2.40 1dz7A13 ASN 15 H -0.09 0.07 -1.41 -0.55 8.53 6.56 1dz7A13 ASN 15 HA -0.18 0.18 0.54 -0.75 4.76 4.54 1dz7A13 ASN 15 HB2 -0.23 -0.13 -0.12 -0.04 2.88 2.36 1dz7A13 ASN 15 HB3 -0.36 -0.27 0.07 -0.04 2.79 2.18 1dz7A13 ASN 15 HD21 -0.29 0.26 0.05 -0.04 7.03 7.01 1dz7A13 ASN 15 HD22 -0.48 0.01 -0.03 -0.04 7.74 7.19 1dz7A13 PRO 16 HA -0.00 0.09 0.47 -0.51 4.44 4.48 1dz7A13 PRO 16 HB2 -0.04 -0.00 0.07 -0.04 2.28 2.27 1dz7A13 PRO 16 HB3 -0.02 0.02 0.12 -0.04 2.02 2.10 1dz7A13 PRO 16 HG2 -0.06 -0.03 0.09 -0.04 2.03 1.99 1dz7A13 PRO 16 HG3 -0.04 0.13 0.12 -0.04 2.03 2.20 1dz7A13 PRO 16 HD2 -0.08 -0.04 0.20 -0.04 3.68 3.72 1dz7A13 PRO 16 HD3 -0.08 0.71 0.65 -0.04 3.65 4.89 1dz7A13 PHE 17 H -0.05 -0.10 -0.86 -0.55 8.34 6.79 1dz7A13 PHE 17 HA 0.00 0.21 0.67 -0.75 4.62 4.75 1dz7A13 PHE 17 HB2 -0.21 0.04 0.02 -0.04 3.15 2.96 1dz7A13 PHE 17 HB3 -0.62 -0.11 0.04 -0.04 3.06 2.33 1dz7A13 PHE 17 HD2 0.09 0.04 0.05 -0.04 7.28 7.42 1dz7A13 PHE 17 HE2 0.06 0.01 -0.00 -0.04 7.38 7.41 1dz7A13 PHE 17 HZ 0.02 -0.01 -0.00 -0.04 7.32 7.29 1dz7A13 PHE 18 H -0.21 -0.01 -0.05 -0.55 8.34 7.52 1dz7A13 PHE 18 HA -0.07 0.17 0.57 -0.75 4.62 4.53 1dz7A13 PHE 18 HB2 -0.01 -0.07 -0.03 -0.04 3.15 3.00 1dz7A13 PHE 18 HB3 -0.06 0.08 0.05 -0.04 3.06 3.09 1dz7A13 PHE 18 HD2 -0.19 -0.03 -0.26 -0.04 7.28 6.75 1dz7A13 PHE 18 HE2 -0.42 0.02 -0.06 -0.04 7.38 6.87 1dz7A13 PHE 18 HZ 0.17 0.04 -0.04 -0.04 7.32 7.45 1dz7A13 SER 19 H 0.09 0.13 -0.33 -0.55 8.46 7.80 1dz7A13 SER 19 HA 0.05 -0.16 0.57 -0.75 4.49 4.20 1dz7A13 SER 19 HB2 0.03 -0.01 -0.06 -0.04 3.95 3.87 1dz7A13 SER 19 HB3 0.03 0.05 0.12 -0.04 3.93 4.09 1dz7A13 GLN 20 H 0.05 1.02 0.50 -0.55 8.47 9.49 1dz7A13 GLN 20 HA 0.04 0.26 0.88 -0.75 4.36 4.78 1dz7A13 GLN 20 HB2 0.03 -0.12 0.02 -0.04 2.15 2.04 1dz7A13 GLN 20 HB3 0.03 0.03 0.17 -0.04 2.02 2.21 1dz7A13 GLN 20 HG2 0.07 -0.00 -0.02 -0.04 2.40 2.41 1dz7A13 GLN 20 HG3 0.05 -0.10 0.03 -0.04 2.39 2.33 1dz7A13 GLN 20 HE21 0.03 -0.02 0.04 -0.04 6.97 6.97 1dz7A13 GLN 20 HE22 0.01 0.01 0.04 -0.04 7.69 7.71 1dz7A13 PRO 21 HA 0.02 0.10 0.39 -0.51 4.44 4.44 1dz7A13 PRO 21 HB2 0.01 0.02 0.26 -0.04 2.28 2.53 1dz7A13 PRO 21 HB3 0.01 0.03 0.14 -0.04 2.02 2.17 1dz7A13 PRO 21 HG2 0.01 0.03 0.11 -0.04 2.03 2.14 1dz7A13 PRO 21 HG3 0.01 0.06 0.10 -0.04 2.03 2.17 1dz7A13 PRO 21 HD2 0.02 0.09 0.13 -0.04 3.68 3.88 1dz7A13 PRO 21 HD3 0.02 0.18 0.25 -0.04 3.65 4.06 1dz7A13 GLY 22 H 0.02 0.66 0.17 -0.55 8.43 8.73 1dz7A13 GLY 22 HA2 0.01 0.18 0.75 -0.51 4.01 4.44 1dz7A13 GLY 22 HA3 0.01 0.01 0.27 -0.51 4.01 3.79 1dz7A13 ALA 23 H 0.02 0.25 -0.11 -0.55 8.40 8.02 1dz7A13 ALA 23 HA 0.02 0.23 0.64 -0.75 4.34 4.48 1dz7A13 ALA 23 HB3 0.03 -0.00 -0.11 -0.04 1.41 1.29 1dz7A13 PRO 24 HA 0.02 0.06 0.50 -0.51 4.44 4.51 1dz7A13 PRO 24 HB2 -0.01 0.04 -0.03 -0.04 2.28 2.23 1dz7A13 PRO 24 HB3 0.00 0.05 0.00 -0.04 2.02 2.03 1dz7A13 PRO 24 HG2 -0.00 0.05 0.01 -0.04 2.03 2.05 1dz7A13 PRO 24 HG3 0.01 0.05 -0.01 -0.04 2.03 2.03 1dz7A13 PRO 24 HD2 0.01 0.13 0.05 -0.04 3.68 3.83 1dz7A13 PRO 24 HD3 0.01 0.19 0.09 -0.04 3.65 3.90 1dz7A13 ILE 25 H 0.03 0.21 -0.87 -0.55 8.25 7.08 1dz7A13 ILE 25 HA 0.04 -0.00 0.18 -0.75 4.18 3.64 1dz7A13 ILE 25 HB -0.01 0.09 -0.10 -0.04 1.89 1.83 1dz7A13 ILE 25 HG12 0.11 0.11 -0.52 -0.04 1.49 1.15 1dz7A13 ILE 25 HG13 0.27 0.05 -0.21 -0.04 1.21 1.28 1dz7A13 ILE 25 HG23 0.18 0.00 0.14 -0.04 0.93 1.21 1dz7A13 ILE 25 HD13 0.09 -0.02 -0.03 -0.04 0.88 0.87 1dz7A13 LEU 26 H -0.03 0.13 0.17 -0.55 8.37 8.09 1dz7A13 LEU 26 HA -0.11 0.19 0.22 -0.75 4.35 3.90 1dz7A13 LEU 26 HB2 -0.26 -0.02 0.01 -0.04 1.64 1.33 1dz7A13 LEU 26 HB3 -0.07 -0.10 0.04 -0.04 1.64 1.47 1dz7A13 LEU 26 HG -0.03 -0.56 -2.12 -0.04 1.64 -1.11 1dz7A13 LEU 26 HD13 0.04 0.01 -0.34 -0.04 0.93 0.59 1dz7A13 LEU 26 HD23 0.00 0.03 -0.14 -0.04 0.89 0.74 1dz7A13 GLN 27 H -0.18 -0.03 0.01 -0.55 8.47 7.73 1dz7A13 GLN 27 HA -0.40 0.06 0.33 -0.75 4.36 3.60 1dz7A13 GLN 27 HB2 -0.06 0.30 0.25 -0.04 2.15 2.60 1dz7A13 GLN 27 HB3 -0.05 0.02 -0.03 -0.04 2.02 1.92 1dz7A13 GLN 27 HG2 0.02 0.09 0.08 -0.04 2.40 2.56 1dz7A13 GLN 27 HG3 0.00 -0.01 0.12 -0.04 2.39 2.46 1dz7A13 GLN 27 HE21 0.02 0.03 0.04 -0.04 6.97 7.02 1dz7A13 GLN 27 HE22 0.03 -0.02 0.01 -0.04 7.69 7.67 1dz7A13 CYS 28 H -0.03 0.03 0.14 -0.55 8.50 8.09 1dz7A13 CYS 28 HA 0.14 0.14 0.57 -0.75 4.58 4.68 1dz7A13 CYS 28 HB2 0.49 -0.09 0.06 -0.04 2.97 3.39 1dz7A13 CYS 28 HB3 0.17 0.10 -0.01 -0.04 2.97 3.19 1dz7A13 MET 29 H 0.05 0.61 0.31 -0.55 8.47 8.89 1dz7A13 MET 29 HA 0.04 0.07 0.79 -0.75 4.52 4.66 1dz7A13 MET 29 HB2 0.02 0.14 -0.17 -0.04 2.15 2.10 1dz7A13 MET 29 HB3 0.01 -0.03 -0.00 -0.04 2.03 1.97 1dz7A13 MET 29 HG2 0.02 -0.02 -0.00 -0.04 2.63 2.58 1dz7A13 MET 29 HG3 0.02 -0.05 0.15 -0.04 2.56 2.64 1dz7A13 MET 29 HE3 0.02 -0.02 0.01 -0.04 2.10 2.06 1dz7A13 GLY 30 H 0.03 0.26 0.22 -0.55 8.43 8.39 1dz7A13 GLY 30 HA2 0.02 0.19 0.44 -0.51 4.01 4.15 1dz7A13 GLY 30 HA3 0.02 0.14 0.26 -0.51 4.01 3.92 1dz7A13 CYS 31 H 0.03 0.82 -0.18 -0.55 8.50 8.62 1dz7A13 CYS 31 HA 0.05 0.11 0.88 -0.75 4.58 4.86 1dz7A13 CYS 31 HB2 0.15 0.00 -0.05 -0.04 2.97 3.03 1dz7A13 CYS 31 HB3 0.07 0.03 -0.09 -0.04 2.97 2.94 1dz7A13 CYS 32 H 0.00 0.14 0.04 -0.55 8.50 8.13 1dz7A13 CYS 32 HA -0.38 0.14 0.80 -0.75 4.58 4.39 1dz7A13 CYS 32 HB2 -0.15 0.05 0.12 -0.04 2.97 2.95 1dz7A13 CYS 32 HB3 -0.05 -0.06 0.10 -0.04 2.97 2.91 1dz7A13 PHE 33 H -0.78 0.22 0.08 -0.55 8.34 7.30 1dz7A13 PHE 33 HA 0.01 0.08 0.79 -0.75 4.62 4.75 1dz7A13 PHE 33 HB2 0.01 0.01 0.03 -0.04 3.15 3.16 1dz7A13 PHE 33 HB3 0.01 0.08 -0.08 -0.04 3.06 3.03 1dz7A13 PHE 33 HD2 0.01 0.04 -0.07 -0.04 7.28 7.22 1dz7A13 PHE 33 HE2 0.01 0.06 0.04 -0.04 7.38 7.45 1dz7A13 PHE 33 HZ 0.01 0.00 0.05 -0.04 7.32 7.34 1dz7A13 SER 34 H 0.05 0.14 0.01 -0.55 8.46 8.11 1dz7A13 SER 34 HA 0.04 0.19 0.78 -0.75 4.49 4.74 1dz7A13 SER 34 HB2 -0.01 0.15 -0.02 -0.04 3.95 4.03 1dz7A13 SER 34 HB3 -0.01 0.02 0.10 -0.04 3.93 4.00 1dz7A13 ARG 35 H 0.09 -0.13 -0.13 -0.55 8.46 7.73 1dz7A13 ARG 35 HA 0.06 -0.03 0.28 -0.75 4.34 3.90 1dz7A13 ARG 35 HB2 0.04 0.32 0.22 -0.04 1.90 2.44 1dz7A13 ARG 35 HB3 0.05 0.01 0.10 -0.04 1.80 1.91 1dz7A13 ARG 35 HG2 0.09 -0.09 -0.24 -0.04 1.67 1.40 1dz7A13 ARG 35 HG3 0.09 0.09 -0.45 -0.04 1.67 1.35 1dz7A13 ARG 35 HD2 0.04 0.03 -0.05 -0.04 3.22 3.20 1dz7A13 ARG 35 HD3 0.04 -0.01 -0.02 -0.04 3.22 3.20 1dz7A13 ALA 36 H 0.05 0.19 0.12 -0.55 8.40 8.21 1dz7A13 ALA 36 HA -0.05 0.21 0.82 -0.75 4.34 4.56 1dz7A13 ALA 36 HB3 0.06 -0.05 0.06 -0.04 1.41 1.44 1dz7A13 TYR 37 H -0.24 0.00 0.12 -0.55 8.29 7.62 1dz7A13 TYR 37 HA -0.01 0.06 0.38 -0.75 4.56 4.24 1dz7A13 TYR 37 HB2 0.01 -0.07 -0.03 -0.04 3.06 2.94 1dz7A13 TYR 37 HB3 0.01 0.10 -0.00 -0.04 2.98 3.04 1dz7A13 TYR 37 HD2 0.00 0.01 0.03 -0.04 7.15 7.16 1dz7A13 TYR 37 HE2 -0.02 -0.00 0.03 -0.04 6.85 6.81 1dz7A13 PRO 38 HA 0.04 0.02 0.51 -0.51 4.44 4.50 1dz7A13 PRO 38 HB2 0.02 0.18 -0.01 -0.04 2.28 2.43 1dz7A13 PRO 38 HB3 0.01 -0.04 0.05 -0.04 2.02 2.00 1dz7A13 PRO 38 HG2 0.03 0.14 0.07 -0.04 2.03 2.22 1dz7A13 PRO 38 HG3 -0.01 0.01 0.04 -0.04 2.03 2.03 1dz7A13 PRO 38 HD2 0.02 0.01 0.16 -0.04 3.68 3.83 1dz7A13 PRO 38 HD3 -0.04 0.04 -0.04 -0.04 3.65 3.57 1dz7A13 THR 39 H 0.04 0.01 0.18 -0.55 8.28 7.95 1dz7A13 THR 39 HA 0.03 -0.01 0.33 -0.75 4.39 3.99 1dz7A13 THR 39 HB 0.02 -0.04 0.16 -0.04 4.32 4.41 1dz7A13 THR 39 HG23 0.02 -0.02 0.12 -0.04 1.22 1.30 1dz7A13 PRO 40 HA 0.02 -0.00 0.34 -0.51 4.44 4.29 1dz7A13 PRO 40 HB2 0.01 0.00 -0.02 -0.04 2.28 2.24 1dz7A13 PRO 40 HB3 0.01 -0.04 0.11 -0.04 2.02 2.06 1dz7A13 PRO 40 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 1dz7A13 PRO 40 HG3 0.01 0.03 0.10 -0.04 2.03 2.13 1dz7A13 PRO 40 HD2 0.02 0.06 0.20 -0.04 3.68 3.92 1dz7A13 PRO 40 HD3 0.02 0.12 0.19 -0.04 3.65 3.94 1dz7A13 LEU 41 H 0.02 0.00 0.08 -0.55 8.37 7.92 1dz7A13 LEU 41 HA 0.01 -0.13 0.39 -0.75 4.35 3.86 1dz7A13 LEU 41 HB2 0.01 -0.02 -0.39 -0.04 1.64 1.20 1dz7A13 LEU 41 HB3 0.01 0.18 0.22 -0.04 1.64 2.01 1dz7A13 LEU 41 HG 0.01 -0.13 0.06 -0.04 1.64 1.54 1dz7A13 LEU 41 HD13 0.01 0.00 -0.05 -0.04 0.93 0.85 1dz7A13 LEU 41 HD23 0.01 -0.02 -0.13 -0.04 0.89 0.70 1dz7A13 ARG 42 H 0.01 0.02 0.11 -0.55 8.46 8.05 1dz7A13 ARG 42 HA 0.01 0.13 0.39 -0.75 4.34 4.11 1dz7A13 ARG 42 HB2 0.00 -0.21 0.20 -0.04 1.90 1.85 1dz7A13 ARG 42 HB3 0.00 0.08 -0.02 -0.04 1.80 1.83 1dz7A13 ARG 42 HG2 0.01 -0.05 0.09 -0.04 1.67 1.68 1dz7A13 ARG 42 HG3 0.00 -0.00 0.06 -0.04 1.67 1.69 1dz7A13 ARG 42 HD2 0.00 0.04 0.00 -0.04 3.22 3.22 1dz7A13 ARG 42 HD3 0.01 0.04 -0.00 -0.04 3.22 3.22 1dz7A13 SER 43 H 0.00 -0.14 0.04 -0.55 8.46 7.82 1dz7A13 SER 43 HA 0.00 0.01 0.12 -0.75 4.49 3.86 1dz7A13 SER 43 HB2 0.00 -0.09 0.13 -0.04 3.95 3.95 1dz7A13 SER 43 HB3 0.00 0.24 0.15 -0.04 3.93 4.28 1dz7A13 LYS 44 H 0.00 -0.09 0.08 -0.55 8.42 7.86 1dz7A13 LYS 44 HA -0.00 0.09 0.33 -0.75 4.32 3.98 1dz7A13 LYS 44 HB2 0.00 -0.13 0.21 -0.04 1.87 1.91 1dz7A13 LYS 44 HB3 -0.00 0.06 0.08 -0.04 1.79 1.88 1dz7A13 LYS 44 HG2 0.00 -0.07 0.14 -0.04 1.46 1.49 1dz7A13 LYS 44 HG3 0.00 0.06 0.07 -0.04 1.46 1.55 1dz7A13 LYS 44 HD2 -0.00 0.08 0.01 -0.04 1.69 1.74 1dz7A13 LYS 44 HD3 0.00 -0.13 0.04 -0.04 1.68 1.56 1dz7A13 LYS 44 HE2 -0.00 0.04 0.00 -0.04 2.99 2.99 1dz7A13 LYS 44 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 1dz7A13 LYS 45 H 0.00 0.11 0.02 -0.55 8.42 8.00 1dz7A13 LYS 45 HA -0.00 0.16 0.94 -0.75 4.32 4.67 1dz7A13 LYS 45 HB2 0.00 -0.05 0.04 -0.04 1.87 1.82 1dz7A13 LYS 45 HB3 0.00 0.05 -0.04 -0.04 1.79 1.76 1dz7A13 LYS 45 HG2 -0.00 0.04 -0.06 -0.04 1.46 1.40 1dz7A13 LYS 45 HG3 -0.00 0.01 -0.03 -0.04 1.46 1.39 1dz7A13 LYS 45 HD2 0.00 -0.08 -0.02 -0.04 1.69 1.55 1dz7A13 LYS 45 HD3 -0.00 -0.00 0.00 -0.04 1.68 1.64 1dz7A13 LYS 45 HE2 0.00 -0.03 -0.08 -0.04 2.99 2.83 1dz7A13 LYS 45 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.92 1dz7A13 THR 46 H 0.00 0.04 0.05 -0.55 8.28 7.82 1dz7A13 THR 46 HA 0.00 0.16 0.73 -0.75 4.39 4.54 1dz7A13 THR 46 HB 0.00 0.03 -0.08 -0.04 4.32 4.23 1dz7A13 THR 46 HG23 0.00 0.01 -0.19 -0.04 1.22 0.99 1dz7A13 MET 47 H 0.00 0.09 0.04 -0.55 8.47 8.05 1dz7A13 MET 47 HA 0.00 -0.02 0.42 -0.75 4.52 4.17 1dz7A13 MET 47 HB2 0.00 0.13 -0.40 -0.04 2.15 1.84 1dz7A13 MET 47 HB3 0.00 0.03 -0.04 -0.04 2.03 1.98 1dz7A13 MET 47 HG2 0.00 0.04 0.01 -0.04 2.63 2.64 1dz7A13 MET 47 HG3 0.00 -0.04 0.17 -0.04 2.56 2.66 1dz7A13 MET 47 HE3 0.00 -0.01 0.02 -0.04 2.10 2.07 1dz7A13 LEU 48 H 0.00 0.11 0.13 -0.55 8.37 8.07 1dz7A13 LEU 48 HA -0.00 0.00 0.45 -0.75 4.35 4.05 1dz7A13 LEU 48 HB2 -0.00 0.03 0.20 -0.04 1.64 1.83 1dz7A13 LEU 48 HB3 -0.00 0.02 0.03 -0.04 1.64 1.65 1dz7A13 LEU 48 HG -0.00 0.07 0.08 -0.04 1.64 1.74 1dz7A13 LEU 48 HD13 -0.00 -0.02 0.11 -0.04 0.93 0.97 1dz7A13 LEU 48 HD23 -0.00 -0.00 0.08 -0.04 0.89 0.93 1dz7A13 VAL 49 H -0.00 0.06 0.20 -0.55 8.24 7.95 1dz7A13 VAL 49 HA -0.00 0.26 0.85 -0.75 4.13 4.49 1dz7A13 VAL 49 HB -0.01 -0.02 0.04 -0.04 2.12 2.09 1dz7A13 VAL 49 HG13 0.00 0.02 0.06 -0.04 0.97 1.00 1dz7A13 VAL 49 HG23 -0.00 0.02 0.03 -0.04 0.95 0.96 1dz7A13 GLN 50 H -0.00 -0.03 -0.16 -0.55 8.47 7.73 1dz7A13 GLN 50 HA -0.00 -0.02 0.30 -0.75 4.36 3.88 1dz7A13 GLN 50 HB2 -0.01 0.22 -0.34 -0.04 2.15 1.98 1dz7A13 GLN 50 HB3 -0.01 0.05 0.26 -0.04 2.02 2.29 1dz7A13 GLN 50 HG2 -0.00 -0.07 -0.04 -0.04 2.40 2.26 1dz7A13 GLN 50 HG3 -0.00 0.02 -0.08 -0.04 2.39 2.29 1dz7A13 GLN 50 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.91 1dz7A13 GLN 50 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.63 1dz7A13 LYS 51 H -0.01 -0.07 0.02 -0.55 8.42 7.81 1dz7A13 LYS 51 HA -0.01 -0.04 0.37 -0.75 4.32 3.89 1dz7A13 LYS 51 HB2 -0.01 0.04 0.04 -0.04 1.87 1.90 1dz7A13 LYS 51 HB3 -0.01 -0.07 0.03 -0.04 1.79 1.70 1dz7A13 LYS 51 HG2 -0.01 0.06 -0.57 -0.04 1.46 0.90 1dz7A13 LYS 51 HG3 -0.01 0.04 0.13 -0.04 1.46 1.59 1dz7A13 LYS 51 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 1dz7A13 LYS 51 HD3 -0.01 -0.05 -0.07 -0.04 1.68 1.51 1dz7A13 LYS 51 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.90 1dz7A13 LYS 51 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.97 1dz7A13 ASN 52 H -0.01 0.00 0.01 -0.55 8.53 7.99 1dz7A13 ASN 52 HA -0.01 0.26 0.89 -0.75 4.76 5.15 1dz7A13 ASN 52 HB2 -0.01 -0.10 -0.02 -0.04 2.88 2.70 1dz7A13 ASN 52 HB3 -0.02 0.01 -0.10 -0.04 2.79 2.64 1dz7A13 ASN 52 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.94 1dz7A13 ASN 52 HD22 -0.01 -0.01 0.02 -0.04 7.74 7.69 1dz7A13 VAL 53 H -0.02 0.24 0.14 -0.55 8.24 8.05 1dz7A13 VAL 53 HA -0.03 0.10 0.79 -0.75 4.13 4.24 1dz7A13 VAL 53 HB -0.03 0.04 -0.03 -0.04 2.12 2.05 1dz7A13 VAL 53 HG13 -0.02 0.07 -0.14 -0.04 0.97 0.84 1dz7A13 VAL 53 HG23 -0.01 -0.00 0.02 -0.04 0.95 0.92 1dz7A13 THR 54 H -0.05 0.22 0.17 -0.55 8.28 8.07 1dz7A13 THR 54 HA -0.07 0.28 0.69 -0.75 4.39 4.54 1dz7A13 THR 54 HB -0.05 0.10 0.05 -0.04 4.32 4.38 1dz7A13 THR 54 HG23 -0.05 0.00 -0.16 -0.04 1.22 0.97 1dz7A13 SER 55 H -0.09 0.26 -0.09 -0.55 8.46 8.00 1dz7A13 SER 55 HA -0.15 0.01 0.55 -0.75 4.49 4.15 1dz7A13 SER 55 HB2 -0.09 -0.00 -0.35 -0.04 3.95 3.46 1dz7A13 SER 55 HB3 -0.11 0.02 0.07 -0.04 3.93 3.87 1dz7A13 GLU 56 H -0.22 0.07 0.05 -0.55 8.60 7.95 1dz7A13 GLU 56 HA -0.21 -0.14 0.47 -0.75 4.29 3.66 1dz7A13 GLU 56 HB2 -0.36 0.03 -0.42 -0.04 2.09 1.29 1dz7A13 GLU 56 HB3 -0.25 0.03 0.11 -0.04 1.99 1.84 1dz7A13 GLU 56 HG2 -0.55 0.01 0.02 -0.04 2.34 1.78 1dz7A13 GLU 56 HG3 -0.12 -0.07 0.10 -0.04 2.34 2.21 1dz7A13 SER 57 H -0.05 -0.02 0.11 -0.55 8.46 7.95 1dz7A13 SER 57 HA 0.01 -0.02 0.23 -0.75 4.49 3.95 1dz7A13 SER 57 HB2 -0.04 -0.06 -0.07 -0.04 3.95 3.74 1dz7A13 SER 57 HB3 0.01 0.26 0.08 -0.04 3.93 4.23 1dz7A13 THR 58 H 0.02 0.11 0.15 -0.55 8.28 8.02 1dz7A13 THR 58 HA -0.02 0.26 0.78 -0.75 4.39 4.66 1dz7A13 THR 58 HB -0.00 -0.13 -0.12 -0.04 4.32 4.03 1dz7A13 THR 58 HG23 0.02 0.05 -0.32 -0.04 1.22 0.92 1dz7A13 CYS 59 H -0.00 0.10 -0.18 -0.55 8.50 7.88 1dz7A13 CYS 59 HA 0.02 0.04 0.38 -0.75 4.58 4.27 1dz7A13 CYS 59 HB2 0.01 -0.12 -0.26 -0.04 2.97 2.55 1dz7A13 CYS 59 HB3 0.01 0.08 -0.11 -0.04 2.97 2.90 1dz7A13 CYS 60 H 0.03 0.19 0.13 -0.55 8.50 8.30 1dz7A13 CYS 60 HA 0.08 0.35 0.55 -0.75 4.58 4.81 1dz7A13 CYS 60 HB2 0.05 0.09 -0.01 -0.04 2.97 3.05 1dz7A13 CYS 60 HB3 0.05 -0.05 -0.20 -0.04 2.97 2.72 1dz7A13 VAL 61 H 0.23 0.20 -0.05 -0.55 8.24 8.07 1dz7A13 VAL 61 HA 0.01 0.12 0.61 -0.75 4.13 4.12 1dz7A13 VAL 61 HB 0.17 0.05 0.04 -0.04 2.12 2.35 1dz7A13 VAL 61 HG13 0.08 0.03 -0.04 -0.04 0.97 1.00 1dz7A13 VAL 61 HG23 0.04 -0.02 -0.43 -0.04 0.95 0.50 1dz7A13 ALA 62 H -0.23 0.08 -0.04 -0.55 8.40 7.67 1dz7A13 ALA 62 HA -0.27 -0.00 0.68 -0.75 4.34 3.99 1dz7A13 ALA 62 HB3 -0.88 -0.01 0.01 -0.04 1.41 0.48 1dz7A13 LYS 63 H -0.46 -0.08 -0.08 -0.55 8.42 7.25 1dz7A13 LYS 63 HA -0.91 0.12 0.38 -0.75 4.32 3.16 1dz7A13 LYS 63 HB2 -0.26 0.03 -0.15 -0.04 1.87 1.45 1dz7A13 LYS 63 HB3 -0.45 0.07 -0.03 -0.04 1.79 1.33 1dz7A13 LYS 63 HG2 -0.53 -0.27 -0.49 -0.04 1.46 0.13 1dz7A13 LYS 63 HG3 -0.22 -0.28 -0.60 -0.04 1.46 0.32 1dz7A13 LYS 63 HD2 -0.14 0.10 -0.17 -0.04 1.69 1.44 1dz7A13 LYS 63 HD3 -0.08 -0.00 -0.92 -0.04 1.68 0.64 1dz7A13 LYS 63 HE2 -0.07 -0.11 -0.08 -0.04 2.99 2.69 1dz7A13 LYS 63 HE3 -0.08 0.04 -0.09 -0.04 2.99 2.82 1dz7A13 SER 64 H -0.21 0.23 -0.10 -0.55 8.46 7.84 1dz7A13 SER 64 HA -0.34 0.26 0.94 -0.75 4.49 4.59 1dz7A13 SER 64 HB2 -0.12 -0.08 -0.04 -0.04 3.95 3.67 1dz7A13 SER 64 HB3 -0.13 0.05 -0.06 -0.04 3.93 3.76 1dz7A13 TYR 65 H -0.76 0.25 0.12 -0.55 8.29 7.35 1dz7A13 TYR 65 HA 0.10 0.22 0.80 -0.75 4.56 4.93 1dz7A13 TYR 65 HB2 0.11 -0.52 0.05 -0.04 3.06 2.66 1dz7A13 TYR 65 HB3 0.05 0.05 0.05 -0.04 2.98 3.09 1dz7A13 TYR 65 HD2 0.00 0.02 -0.18 -0.04 7.15 6.96 1dz7A13 TYR 65 HE2 0.01 0.04 -0.00 -0.04 6.85 6.86 1dz7A13 ASN 66 H 0.23 0.16 -1.02 -0.55 8.53 7.36 1dz7A13 ASN 66 HA 0.16 0.29 0.79 -0.75 4.76 5.24 1dz7A13 ASN 66 HB2 0.09 0.30 -0.02 -0.04 2.88 3.21 1dz7A13 ASN 66 HB3 0.08 -0.09 0.05 -0.04 2.79 2.79 1dz7A13 ASN 66 HD21 0.05 -0.03 -0.00 -0.04 7.03 7.00 1dz7A13 ASN 66 HD22 0.04 0.02 -0.03 -0.04 7.74 7.72 1dz7A13 ARG 67 H 0.25 0.10 -0.60 -0.55 8.46 7.65 1dz7A13 ARG 67 HA 0.07 -0.48 0.30 -0.75 4.34 3.49 1dz7A13 ARG 67 HB2 -0.03 0.05 0.07 -0.04 1.90 1.95 1dz7A13 ARG 67 HB3 -0.09 -0.02 0.10 -0.04 1.80 1.75 1dz7A13 ARG 67 HG2 -0.04 0.07 -0.11 -0.04 1.67 1.56 1dz7A13 ARG 67 HG3 0.08 0.07 -0.24 -0.04 1.67 1.54 1dz7A13 ARG 67 HD2 -0.00 0.05 0.01 -0.04 3.22 3.24 1dz7A13 ARG 67 HD3 -0.08 -0.01 0.01 -0.04 3.22 3.10 1dz7A13 VAL 68 H 0.07 -0.23 -0.02 -0.55 8.24 7.52 1dz7A13 VAL 68 HA 0.02 0.32 0.78 -0.75 4.13 4.50 1dz7A13 VAL 68 HB 0.03 0.13 0.15 -0.04 2.12 2.39 1dz7A13 VAL 68 HG13 0.06 0.06 -0.03 -0.04 0.97 1.01 1dz7A13 VAL 68 HG23 0.11 -0.04 -0.06 -0.04 0.95 0.92 1dz7A13 THR 69 H -0.00 0.13 -0.72 -0.55 8.28 7.14 1dz7A13 THR 69 HA -0.04 0.09 0.17 -0.75 4.39 3.86 1dz7A13 THR 69 HB -0.03 -0.02 0.03 -0.04 4.32 4.26 1dz7A13 THR 69 HG23 -0.03 0.06 -0.17 -0.04 1.22 1.04 1dz7A13 VAL 70 H -0.16 -0.08 -0.12 -0.55 8.24 7.32 1dz7A13 VAL 70 HA -0.24 0.34 0.94 -0.75 4.13 4.41 1dz7A13 VAL 70 HB -1.07 -0.08 0.06 -0.04 2.12 0.99 1dz7A13 VAL 70 HG13 -0.33 0.03 0.13 -0.04 0.97 0.76 1dz7A13 VAL 70 HG23 -0.72 0.07 -0.16 -0.04 0.95 0.10 1dz7A13 MET 71 H -0.48 0.20 0.16 -0.55 8.47 7.81 1dz7A13 MET 71 HA -0.39 0.13 0.36 -0.75 4.52 3.87 1dz7A13 MET 71 HB2 -0.95 -0.06 0.20 -0.04 2.15 1.29 1dz7A13 MET 71 HB3 -0.77 0.10 0.16 -0.04 2.03 1.48 1dz7A13 MET 71 HG2 -1.13 -0.22 -0.49 -0.04 2.63 0.75 1dz7A13 MET 71 HG3 -2.83 0.05 -0.09 -0.04 2.56 -0.35 1dz7A13 MET 71 HE3 -0.49 0.02 0.03 -0.04 2.10 1.62 1dz7A13 GLY 72 H -0.22 0.11 0.17 -0.55 8.43 7.94 1dz7A13 GLY 72 HA2 0.01 0.01 0.40 -0.51 4.01 3.92 1dz7A13 GLY 72 HA3 -0.05 0.16 0.54 -0.51 4.01 4.15 1dz7A13 GLY 73 H -0.04 0.45 -0.83 -0.55 8.43 7.46 1dz7A13 GLY 73 HA2 0.03 0.16 0.91 -0.51 4.01 4.59 1dz7A13 GLY 73 HA3 -0.01 0.02 0.21 -0.51 4.01 3.73 1dz7A13 PHE 74 H 0.16 0.70 0.17 -0.55 8.34 8.81 1dz7A13 PHE 74 HA -0.08 0.12 0.31 -0.75 4.62 4.22 1dz7A13 PHE 74 HB2 -0.40 -0.05 -0.14 -0.04 3.15 2.52 1dz7A13 PHE 74 HB3 -0.19 -0.10 0.03 -0.04 3.06 2.75 1dz7A13 PHE 74 HD2 -0.01 -0.02 -0.10 -0.04 7.28 7.11 1dz7A13 PHE 74 HE2 0.04 0.04 -0.03 -0.04 7.38 7.39 1dz7A13 PHE 74 HZ 0.02 0.04 -0.01 -0.04 7.32 7.33 1dz7A13 LYS 75 H 0.04 0.21 0.04 -0.55 8.42 8.15 1dz7A13 LYS 75 HA 0.02 -0.05 0.54 -0.75 4.32 4.07 1dz7A13 LYS 75 HB2 -0.04 0.06 0.07 -0.04 1.87 1.93 1dz7A13 LYS 75 HB3 -0.03 -0.12 0.06 -0.04 1.79 1.66 1dz7A13 LYS 75 HG2 -0.02 0.12 0.20 -0.04 1.46 1.71 1dz7A13 LYS 75 HG3 -0.03 0.19 -0.38 -0.04 1.46 1.19 1dz7A13 LYS 75 HD2 -0.04 0.09 -0.00 -0.04 1.69 1.69 1dz7A13 LYS 75 HD3 -0.06 -0.04 -0.01 -0.04 1.68 1.53 1dz7A13 LYS 75 HE2 -0.05 -0.08 0.04 -0.04 2.99 2.86 1dz7A13 LYS 75 HE3 -0.07 0.07 0.01 -0.04 2.99 2.96 1dz7A13 VAL 76 H 0.10 0.12 0.02 -0.55 8.24 7.93 1dz7A13 VAL 76 HA 0.03 0.35 0.75 -0.75 4.13 4.50 1dz7A13 VAL 76 HB -0.04 -0.03 0.16 -0.04 2.12 2.17 1dz7A13 VAL 76 HG13 0.39 -0.01 0.07 -0.04 0.97 1.38 1dz7A13 VAL 76 HG23 0.17 -0.06 -0.02 -0.04 0.95 1.00 1dz7A13 GLU 77 H 0.05 0.12 -0.44 -0.55 8.60 7.78 1dz7A13 GLU 77 HA 0.07 0.04 0.31 -0.75 4.29 3.95 1dz7A13 GLU 77 HB2 0.28 0.09 -0.25 -0.04 2.09 2.17 1dz7A13 GLU 77 HB3 0.49 0.02 0.10 -0.04 1.99 2.56 1dz7A13 GLU 77 HG2 -0.05 0.12 -0.01 -0.04 2.34 2.36 1dz7A13 GLU 77 HG3 -0.58 -0.05 0.03 -0.04 2.34 1.70 1dz7A13 ASN 78 H 0.10 -0.20 -1.07 -0.55 8.53 6.81 1dz7A13 ASN 78 HA 0.04 -0.00 0.11 -0.75 4.76 4.15 1dz7A13 ASN 78 HB2 0.09 -0.00 -0.18 -0.04 2.88 2.74 1dz7A13 ASN 78 HB3 0.11 -0.25 -0.54 -0.04 2.79 2.07 1dz7A13 ASN 78 HD21 0.06 0.14 -0.06 -0.04 7.03 7.13 1dz7A13 ASN 78 HD22 0.05 0.06 -0.09 -0.04 7.74 7.72 1dz7A13 HIS 79 H 0.02 0.22 -0.33 -0.55 8.41 7.77 1dz7A13 HIS 79 HA 0.06 0.16 0.59 -0.75 4.63 4.69 1dz7A13 HIS 79 HB2 0.02 -0.14 0.09 -0.04 3.26 3.20 1dz7A13 HIS 79 HB3 0.01 -0.00 -0.08 -0.04 3.20 3.09 1dz7A13 HIS 79 HD2 0.03 -0.06 0.11 -0.04 6.97 7.00 1dz7A13 HIS 79 HE1 0.05 0.01 -0.26 -0.04 7.75 7.51 1dz7A13 THR 80 H 0.08 0.86 0.69 -0.55 8.28 9.37 1dz7A13 THR 80 HA 0.03 0.07 0.58 -0.75 4.39 4.32 1dz7A13 THR 80 HB -0.00 -0.02 0.05 -0.04 4.32 4.30 1dz7A13 THR 80 HG23 0.02 0.04 -0.30 -0.04 1.22 0.94 1dz7A13 ALA 81 H -0.03 0.44 0.15 -0.55 8.40 8.41 1dz7A13 ALA 81 HA -0.04 0.20 0.59 -0.75 4.34 4.34 1dz7A13 ALA 81 HB3 -0.10 0.03 -0.08 -0.04 1.41 1.22 1dz7A13 CYS 82 H -0.06 0.38 0.10 -0.55 8.50 8.37 1dz7A13 CYS 82 HA -0.19 -0.15 0.92 -0.75 4.58 4.40 1dz7A13 CYS 82 HB2 0.01 0.05 -0.11 -0.04 2.97 2.88 1dz7A13 CYS 82 HB3 0.01 0.06 -0.19 -0.04 2.97 2.81 1dz7A13 HIS 83 H -0.04 0.11 -0.07 -0.55 8.41 7.87 1dz7A13 HIS 83 HA -0.03 0.24 0.95 -0.75 4.63 5.03 1dz7A13 HIS 83 HB2 -0.03 0.17 -0.09 -0.04 3.26 3.27 1dz7A13 HIS 83 HB3 -0.03 0.05 -0.06 -0.04 3.20 3.11 1dz7A13 HIS 83 HD2 -0.03 0.05 -0.03 -0.04 6.97 6.91 1dz7A13 HIS 83 HE1 -0.03 0.33 -0.04 -0.04 7.75 7.97 1dz7A13 CYS 84 H 0.04 0.24 0.01 -0.55 8.50 8.24 1dz7A13 CYS 84 HA 0.02 0.15 0.01 -0.75 4.58 4.02 1dz7A13 CYS 84 HB2 -0.01 -0.11 -0.07 -0.04 2.97 2.74 1dz7A13 CYS 84 HB3 -0.00 -0.01 -0.06 -0.04 2.97 2.86 1dz7A13 SER 85 H -0.04 1.24 0.28 -0.55 8.46 9.40 1dz7A13 SER 85 HA -0.04 -0.13 0.27 -0.75 4.49 3.83 1dz7A13 SER 85 HB2 -0.04 0.08 0.04 -0.04 3.95 3.99 1dz7A13 SER 85 HB3 -0.06 -0.14 0.28 -0.04 3.93 3.97 1dz7A13 THR 86 H -0.05 0.00 0.00 -0.55 8.28 7.68 1dz7A13 THR 86 HA -0.10 0.14 0.43 -0.75 4.39 4.11 1dz7A13 THR 86 HB -0.31 0.15 -0.06 -0.04 4.32 4.07 1dz7A13 THR 86 HG23 -0.23 0.01 -0.14 -0.04 1.22 0.81 1dz7A13 CYS 87 H -0.01 0.19 0.12 -0.55 8.50 8.25 1dz7A13 CYS 87 HA 0.04 0.21 0.77 -0.75 4.58 4.84 1dz7A13 CYS 87 HB2 0.07 -0.03 0.12 -0.04 2.97 3.09 1dz7A13 CYS 87 HB3 0.03 -0.02 -0.18 -0.04 2.97 2.76 1dz7A13 TYR 88 H 0.12 0.13 0.06 -0.55 8.29 8.04 1dz7A13 TYR 88 HA -0.05 0.16 0.63 -0.75 4.56 4.54 1dz7A13 TYR 88 HB2 -0.04 0.19 -0.18 -0.04 3.06 3.00 1dz7A13 TYR 88 HB3 -0.03 -0.01 0.08 -0.04 2.98 2.97 1dz7A13 TYR 88 HD2 -0.08 0.00 0.03 -0.04 7.15 7.06 1dz7A13 TYR 88 HE2 -0.04 -0.01 -0.01 -0.04 6.85 6.75 1dz7A13 TYR 89 H 0.15 0.16 0.05 -0.55 8.29 8.09 1dz7A13 TYR 89 HA -0.09 0.29 0.85 -0.75 4.56 4.85 1dz7A13 TYR 89 HB2 -0.00 -0.05 0.04 -0.04 3.06 3.01 1dz7A13 TYR 89 HB3 0.01 -0.05 0.01 -0.04 2.98 2.91 1dz7A13 TYR 89 HD2 -0.01 0.01 0.07 -0.04 7.15 7.18 1dz7A13 TYR 89 HE2 -0.01 0.01 0.01 -0.04 6.85 6.82 1dz7A13 HIS 90 H 0.01 0.06 -0.24 -0.55 8.41 7.69 1dz7A13 HIS 90 HA 0.09 0.01 0.27 -0.75 4.63 4.25 1dz7A13 HIS 90 HB2 0.02 0.09 -0.38 -0.04 3.26 2.95 1dz7A13 HIS 90 HB3 0.04 0.02 0.22 -0.04 3.20 3.43 1dz7A13 HIS 90 HD2 -0.35 0.06 -0.13 -0.04 6.97 6.51 1dz7A13 HIS 90 HE1 0.15 -0.01 -0.00 -0.04 7.75 7.84 1dz7A13 LYS 91 H 0.09 -0.07 -0.42 -0.55 8.42 7.47 1dz7A13 LYS 91 HA 0.04 0.21 0.64 -0.75 4.32 4.46 1dz7A13 LYS 91 HB2 -0.08 -0.06 -0.05 -0.04 1.87 1.64 1dz7A13 LYS 91 HB3 -0.06 -0.14 0.16 -0.04 1.79 1.72 1dz7A13 LYS 91 HG2 -0.06 -0.02 -0.00 -0.04 1.46 1.34 1dz7A13 LYS 91 HG3 0.03 0.20 -0.78 -0.04 1.46 0.87 1dz7A13 LYS 91 HD2 -0.42 0.20 0.03 -0.04 1.69 1.45 1dz7A13 LYS 91 HD3 -0.49 -0.13 -0.01 -0.04 1.68 1.01 1dz7A13 LYS 91 HE2 -0.12 0.03 0.00 -0.04 2.99 2.86 1dz7A13 LYS 91 HE3 -0.36 -0.03 0.01 -0.04 2.99 2.57 1dz7A13 SER 92 H -0.02 0.17 0.03 -0.55 8.46 8.10 1dz7A13 SER 92 HA 0.02 0.05 0.17 -0.75 4.49 3.98 1dz7A13 SER 92 HB2 0.03 0.12 -0.54 -0.04 3.95 3.52 1dz7A13 SER 92 HB3 0.03 0.03 0.01 -0.04 3.93 3.96