============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 18 0.900 -8.780 6.796 -2.506 -99.200 -91.000 TYR 30 0.840 -5.099 -6.183 -4.692 -99.200 -91.000 TYR 31 0.840 -6.836 2.066 -4.914 -99.200 -91.000 TRP 39 1.040 3.336 4.595 1.033 -99.200 -91.000 TRP6 39 1.020 4.613 6.385 0.169 -99.200 -91.000 TRP 45 1.040 -0.415 -1.656 -10.051 -99.200 -91.000 TRP6 45 1.020 -0.644 -3.996 -10.334 -99.200 -91.000 TYR 48 0.840 6.152 5.909 -10.191 -99.200 -91.000 TRP 54 1.040 -6.827 16.824 -8.807 -99.200 -91.000 TRP6 54 1.020 -6.182 15.667 -6.856 -99.200 -91.000 PHE 57 1.000 -5.581 20.398 -5.580 -99.200 -91.000 PHE 75 1.000 -1.178 10.495 -6.842 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3da7D1 MET 1 HA 0.01 0.00 0.14 -0.75 4.52 3.92 3da7D1 MET 1 HB2 0.00 -0.03 0.02 -0.04 2.15 2.10 3da7D1 MET 1 HB3 -0.00 -0.05 0.08 -0.04 2.03 2.02 3da7D1 MET 1 HG2 0.00 -0.05 -0.08 -0.04 2.63 2.46 3da7D1 MET 1 HG3 -0.00 -0.05 -0.19 -0.04 2.56 2.29 3da7D1 MET 1 HE3 0.00 0.20 -0.44 -0.04 2.10 1.83 3da7D1 LYS 2 H -0.01 0.63 0.23 -0.55 8.42 8.71 3da7D1 LYS 2 HA -0.03 0.07 0.71 -0.75 4.32 4.32 3da7D1 LYS 2 HB2 -0.07 0.04 0.11 -0.04 1.87 1.91 3da7D1 LYS 2 HB3 -0.05 0.03 0.29 -0.04 1.79 2.01 3da7D1 LYS 2 HG2 -0.06 -0.02 0.01 -0.04 1.46 1.35 3da7D1 LYS 2 HG3 -0.03 -0.07 -0.28 -0.04 1.46 1.04 3da7D1 LYS 2 HD2 -0.03 -0.08 0.13 -0.04 1.69 1.66 3da7D1 LYS 2 HD3 -0.05 -0.02 0.04 -0.04 1.68 1.61 3da7D1 LYS 2 HE2 -0.02 0.00 -0.08 -0.04 2.99 2.85 3da7D1 LYS 2 HE3 -0.02 0.01 0.10 -0.04 2.99 3.04 3da7D1 LYS 3 H -0.02 0.22 0.22 -0.55 8.42 8.29 3da7D1 LYS 3 HA -0.01 0.20 1.12 -0.75 4.32 4.87 3da7D1 LYS 3 HB2 -0.01 0.05 0.01 -0.04 1.87 1.87 3da7D1 LYS 3 HB3 -0.02 -0.03 0.11 -0.04 1.79 1.82 3da7D1 LYS 3 HG2 -0.01 -0.08 -0.10 -0.04 1.46 1.23 3da7D1 LYS 3 HG3 -0.01 0.06 0.06 -0.04 1.46 1.52 3da7D1 LYS 3 HD2 -0.01 -0.00 -0.04 -0.04 1.69 1.60 3da7D1 LYS 3 HD3 -0.00 -0.07 -0.05 -0.04 1.68 1.51 3da7D1 LYS 3 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.88 3da7D1 LYS 3 HE3 -0.00 0.08 -0.22 -0.04 2.99 2.80 3da7D1 ALA 4 H -0.03 0.75 0.38 -0.55 8.40 8.95 3da7D1 ALA 4 HA -0.05 0.20 0.95 -0.75 4.34 4.69 3da7D1 ALA 4 HB3 -0.06 0.01 -0.05 -0.04 1.41 1.27 3da7D1 VAL 5 H -0.07 0.27 0.15 -0.55 8.24 8.04 3da7D1 VAL 5 HA -0.06 0.27 1.14 -0.75 4.13 4.72 3da7D1 VAL 5 HB -0.04 0.02 0.11 -0.04 2.12 2.17 3da7D1 VAL 5 HG13 -0.02 -0.03 -0.18 -0.04 0.97 0.71 3da7D1 VAL 5 HG23 -0.02 0.01 -0.16 -0.04 0.95 0.73 3da7D1 ILE 6 H -0.12 0.81 0.38 -0.55 8.25 8.77 3da7D1 ILE 6 HA -0.19 0.19 0.96 -0.75 4.18 4.39 3da7D1 ILE 6 HB -0.69 -0.07 0.19 -0.04 1.89 1.27 3da7D1 ILE 6 HG12 -0.41 0.05 -0.15 -0.04 1.49 0.95 3da7D1 ILE 6 HG13 -0.39 0.01 -0.32 -0.04 1.21 0.46 3da7D1 ILE 6 HG23 -0.60 -0.02 -0.23 -0.04 0.93 0.04 3da7D1 ILE 6 HD13 -1.14 -0.01 -0.12 -0.04 0.88 -0.44 3da7D1 ASN 7 H -0.06 0.27 0.04 -0.55 8.53 8.23 3da7D1 ASN 7 HA 0.05 0.07 0.85 -0.75 4.76 4.97 3da7D1 ASN 7 HB2 -0.01 0.07 0.16 -0.04 2.88 3.06 3da7D1 ASN 7 HB3 0.02 -0.05 0.05 -0.04 2.79 2.77 3da7D1 ASN 7 HD21 0.02 0.05 -0.04 -0.04 7.03 7.02 3da7D1 ASN 7 HD22 0.03 -0.07 -0.01 -0.04 7.74 7.65 3da7D1 GLY 8 H 0.17 0.62 0.09 -0.55 8.43 8.76 3da7D1 GLY 8 HA2 0.20 -0.02 0.11 -0.51 4.01 3.80 3da7D1 GLY 8 HA3 0.27 0.26 0.28 -0.51 4.01 4.31 3da7D1 GLU 9 H 0.07 0.04 -0.29 -0.55 8.60 7.87 3da7D1 GLU 9 HA 0.04 0.15 0.45 -0.75 4.29 4.18 3da7D1 GLU 9 HB2 0.03 -0.03 -0.01 -0.04 2.09 2.04 3da7D1 GLU 9 HB3 0.02 0.08 0.05 -0.04 1.99 2.11 3da7D1 GLU 9 HG2 0.03 0.03 0.01 -0.04 2.34 2.37 3da7D1 GLU 9 HG3 0.05 -0.12 0.01 -0.04 2.34 2.24 3da7D1 GLN 10 H 0.03 0.38 -0.29 -0.55 8.47 8.05 3da7D1 GLN 10 HA 0.01 0.10 0.51 -0.75 4.36 4.23 3da7D1 GLN 10 HB2 0.01 -0.04 0.11 -0.04 2.15 2.19 3da7D1 GLN 10 HB3 -0.00 -0.01 -0.07 -0.04 2.02 1.90 3da7D1 GLN 10 HG2 -0.00 -0.01 0.01 -0.04 2.40 2.35 3da7D1 GLN 10 HG3 0.00 0.02 0.07 -0.04 2.39 2.45 3da7D1 GLN 10 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 3da7D1 GLN 10 HE22 0.00 0.02 0.00 -0.04 7.69 7.68 3da7D1 ILE 11 H 0.03 0.15 -0.31 -0.55 8.25 7.58 3da7D1 ILE 11 HA 0.01 -0.06 0.29 -0.75 4.18 3.66 3da7D1 ILE 11 HB 0.06 0.24 0.07 -0.04 1.89 2.21 3da7D1 ILE 11 HG12 0.02 -0.05 -0.07 -0.04 1.49 1.35 3da7D1 ILE 11 HG13 -0.01 -0.03 -0.13 -0.04 1.21 0.99 3da7D1 ILE 11 HG23 0.05 -0.02 -0.30 -0.04 0.93 0.62 3da7D1 ILE 11 HD13 -0.03 -0.03 -0.13 -0.04 0.88 0.65 3da7D1 ARG 12 H 0.02 -0.01 0.24 -0.55 8.46 8.15 3da7D1 ARG 12 HA 0.02 0.26 0.89 -0.75 4.34 4.76 3da7D1 ARG 12 HB2 0.02 -0.10 0.09 -0.04 1.90 1.87 3da7D1 ARG 12 HB3 0.01 -0.00 0.15 -0.04 1.80 1.92 3da7D1 ARG 12 HG2 0.01 -0.02 0.03 -0.04 1.67 1.65 3da7D1 ARG 12 HG3 0.01 0.20 -0.17 -0.04 1.67 1.67 3da7D1 ARG 12 HD2 0.01 0.15 0.06 -0.04 3.22 3.40 3da7D1 ARG 12 HD3 0.01 -0.13 0.08 -0.04 3.22 3.14 3da7D1 SER 13 H 0.03 0.04 0.14 -0.55 8.46 8.12 3da7D1 SER 13 HA 0.03 0.37 0.65 -0.75 4.49 4.79 3da7D1 SER 13 HB2 0.04 -0.09 0.18 -0.04 3.95 4.04 3da7D1 SER 13 HB3 0.03 0.34 -0.12 -0.04 3.93 4.14 3da7D1 ILE 14 H 0.05 0.23 0.24 -0.55 8.25 8.22 3da7D1 ILE 14 HA 0.07 0.07 0.47 -0.75 4.18 4.04 3da7D1 ILE 14 HB 0.08 -0.08 0.19 -0.04 1.89 2.04 3da7D1 ILE 14 HG12 0.14 0.05 0.00 -0.04 1.49 1.64 3da7D1 ILE 14 HG13 0.25 0.07 -0.13 -0.04 1.21 1.36 3da7D1 ILE 14 HG23 0.08 0.05 0.09 -0.04 0.93 1.11 3da7D1 ILE 14 HD13 0.08 -0.04 -0.04 -0.04 0.88 0.84 3da7D1 SER 15 H 0.07 0.15 -0.09 -0.55 8.46 8.04 3da7D1 SER 15 HA 0.15 0.14 0.43 -0.75 4.49 4.46 3da7D1 SER 15 HB2 0.04 -0.00 0.00 -0.04 3.95 3.95 3da7D1 SER 15 HB3 0.04 0.10 0.03 -0.04 3.93 4.06 3da7D1 ASP 16 H 0.05 0.10 -0.39 -0.55 8.40 7.61 3da7D1 ASP 16 HA 0.03 0.14 0.50 -0.75 4.63 4.55 3da7D1 ASP 16 HB2 0.03 0.03 0.10 -0.04 2.71 2.83 3da7D1 ASP 16 HB3 0.02 -0.05 0.19 -0.04 2.70 2.83 3da7D1 LEU 17 H 0.03 0.35 -0.21 -0.55 8.37 8.00 3da7D1 LEU 17 HA -0.07 0.06 0.52 -0.75 4.35 4.10 3da7D1 LEU 17 HB2 -0.00 0.01 0.06 -0.04 1.64 1.67 3da7D1 LEU 17 HB3 -0.07 0.17 0.16 -0.04 1.64 1.86 3da7D1 LEU 17 HG -0.20 0.01 -0.22 -0.04 1.64 1.18 3da7D1 LEU 17 HD13 -0.37 -0.01 -0.01 -0.04 0.93 0.50 3da7D1 LEU 17 HD23 0.14 -0.00 -0.09 -0.04 0.89 0.90 3da7D1 HIS 18 H 0.07 0.46 -0.05 -0.55 8.41 8.35 3da7D1 HIS 18 HA 0.14 0.02 0.47 -0.75 4.63 4.51 3da7D1 HIS 18 HB2 0.08 0.14 0.12 -0.04 3.26 3.56 3da7D1 HIS 18 HB3 0.24 -0.03 -0.03 -0.04 3.20 3.33 3da7D1 HIS 18 HD2 0.05 0.05 -0.19 -0.04 6.97 6.84 3da7D1 HIS 18 HE1 0.13 0.03 -0.34 -0.04 7.75 7.52 3da7D1 GLN 19 H 0.12 0.41 -0.28 -0.55 8.47 8.17 3da7D1 GLN 19 HA 0.09 0.08 0.50 -0.75 4.36 4.27 3da7D1 GLN 19 HB2 0.04 0.05 0.14 -0.04 2.15 2.34 3da7D1 GLN 19 HB3 0.03 0.00 0.02 -0.04 2.02 2.04 3da7D1 GLN 19 HG2 0.06 0.02 0.01 -0.04 2.40 2.44 3da7D1 GLN 19 HG3 0.09 0.06 0.07 -0.04 2.39 2.57 3da7D1 GLN 19 HE21 0.03 -0.05 -0.09 -0.04 6.97 6.81 3da7D1 GLN 19 HE22 0.04 0.01 -0.04 -0.04 7.69 7.65 3da7D1 THR 20 H -0.01 0.41 -0.21 -0.55 8.28 7.92 3da7D1 THR 20 HA -0.04 0.06 0.54 -0.75 4.39 4.20 3da7D1 THR 20 HB -0.11 0.10 0.20 -0.04 4.32 4.47 3da7D1 THR 20 HG23 -0.12 -0.04 0.00 -0.04 1.22 1.03 3da7D1 LEU 21 H -0.05 0.52 -0.15 -0.55 8.37 8.15 3da7D1 LEU 21 HA -0.07 0.01 0.43 -0.75 4.35 3.96 3da7D1 LEU 21 HB2 0.02 0.07 0.13 -0.04 1.64 1.82 3da7D1 LEU 21 HB3 -0.01 -0.01 -0.06 -0.04 1.64 1.52 3da7D1 LEU 21 HG -0.12 0.18 -0.01 -0.04 1.64 1.65 3da7D1 LEU 21 HD13 0.09 -0.03 -0.11 -0.04 0.93 0.84 3da7D1 LEU 21 HD23 -0.06 -0.01 -0.11 -0.04 0.89 0.67 3da7D1 LYS 22 H -0.05 0.71 -0.08 -0.55 8.42 8.44 3da7D1 LYS 22 HA -0.38 -0.05 0.39 -0.75 4.32 3.52 3da7D1 LYS 22 HB2 0.02 -0.03 0.08 -0.04 1.87 1.90 3da7D1 LYS 22 HB3 -0.01 0.10 0.13 -0.04 1.79 1.97 3da7D1 LYS 22 HG2 -0.09 0.04 -0.23 -0.04 1.46 1.14 3da7D1 LYS 22 HG3 -0.17 -0.01 -0.07 -0.04 1.46 1.17 3da7D1 LYS 22 HD2 0.14 -0.03 -0.06 -0.04 1.69 1.70 3da7D1 LYS 22 HD3 0.02 -0.04 -0.04 -0.04 1.68 1.58 3da7D1 LYS 22 HE2 -0.05 -0.03 -0.10 -0.04 2.99 2.76 3da7D1 LYS 22 HE3 -0.08 0.19 -0.16 -0.04 2.99 2.90 3da7D1 LYS 23 H -0.05 0.39 -0.38 -0.55 8.42 7.83 3da7D1 LYS 23 HA -0.04 0.08 0.57 -0.75 4.32 4.17 3da7D1 LYS 23 HB2 -0.03 -0.01 0.13 -0.04 1.87 1.91 3da7D1 LYS 23 HB3 -0.04 0.11 0.25 -0.04 1.79 2.07 3da7D1 LYS 23 HG2 -0.03 -0.06 0.02 -0.04 1.46 1.35 3da7D1 LYS 23 HG3 -0.03 0.03 -0.23 -0.04 1.46 1.18 3da7D1 LYS 23 HD2 -0.02 0.03 0.09 -0.04 1.69 1.75 3da7D1 LYS 23 HD3 -0.02 -0.03 0.03 -0.04 1.68 1.62 3da7D1 LYS 23 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.94 3da7D1 LYS 23 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.90 3da7D1 GLU 24 H -0.06 0.65 0.14 -0.55 8.60 8.79 3da7D1 GLU 24 HA -0.04 0.06 0.42 -0.75 4.29 3.98 3da7D1 GLU 24 HB2 -0.07 -0.01 0.12 -0.04 2.09 2.08 3da7D1 GLU 24 HB3 -0.06 -0.12 0.15 -0.04 1.99 1.91 3da7D1 GLU 24 HG2 -0.07 0.09 0.15 -0.04 2.34 2.48 3da7D1 GLU 24 HG3 -0.10 0.08 0.04 -0.04 2.34 2.33 3da7D1 LEU 25 H -0.06 0.63 -0.18 -0.55 8.37 8.22 3da7D1 LEU 25 HA 0.00 0.14 0.64 -0.75 4.35 4.38 3da7D1 LEU 25 HB2 -0.07 0.06 -0.05 -0.04 1.64 1.54 3da7D1 LEU 25 HB3 0.03 -0.03 0.02 -0.04 1.64 1.62 3da7D1 LEU 25 HG 0.02 -0.08 -0.09 -0.04 1.64 1.45 3da7D1 LEU 25 HD13 0.17 -0.04 -0.10 -0.04 0.93 0.93 3da7D1 LEU 25 HD23 0.07 0.02 -0.12 -0.04 0.89 0.82 3da7D1 ALA 26 H -0.03 0.20 -0.64 -0.55 8.40 7.38 3da7D1 ALA 26 HA -0.01 0.08 0.38 -0.75 4.34 4.04 3da7D1 ALA 26 HB3 0.07 0.01 0.01 -0.04 1.41 1.47 3da7D1 LEU 27 H -0.17 0.36 0.04 -0.55 8.37 8.05 3da7D1 LEU 27 HA -0.60 0.14 0.45 -0.75 4.35 3.59 3da7D1 LEU 27 HB2 -0.53 -0.05 0.04 -0.04 1.64 1.06 3da7D1 LEU 27 HB3 -0.64 -0.06 0.07 -0.04 1.64 0.97 3da7D1 LEU 27 HG -0.31 0.06 -0.12 -0.04 1.64 1.24 3da7D1 LEU 27 HD13 -1.07 -0.05 -0.17 -0.04 0.93 -0.41 3da7D1 LEU 27 HD23 -0.14 0.04 -0.18 -0.04 0.89 0.57 3da7D1 PRO 28 HA -0.49 0.13 0.47 -0.51 4.44 4.04 3da7D1 PRO 28 HB2 -1.50 -0.17 -0.02 -0.04 2.28 0.55 3da7D1 PRO 28 HB3 -1.04 0.12 0.12 -0.04 2.02 1.18 3da7D1 PRO 28 HG2 -1.02 -0.11 0.01 -0.04 2.03 0.86 3da7D1 PRO 28 HG3 -1.15 0.12 0.05 -0.04 2.03 1.00 3da7D1 PRO 28 HD2 -1.08 0.03 0.20 -0.04 3.68 2.78 3da7D1 PRO 28 HD3 -2.86 0.25 0.17 -0.04 3.65 1.17 3da7D1 GLU 29 H -0.25 0.16 0.16 -0.55 8.60 8.11 3da7D1 GLU 29 HA -0.11 0.15 0.35 -0.75 4.29 3.92 3da7D1 GLU 29 HB2 -0.06 -0.03 0.14 -0.04 2.09 2.10 3da7D1 GLU 29 HB3 -0.02 0.02 -0.02 -0.04 1.99 1.92 3da7D1 GLU 29 HG2 -0.06 0.05 0.05 -0.04 2.34 2.34 3da7D1 GLU 29 HG3 -0.02 -0.00 0.04 -0.04 2.34 2.31 3da7D1 TYR 30 H -0.48 0.03 -0.34 -0.55 8.29 6.95 3da7D1 TYR 30 HA -0.04 0.18 0.51 -0.75 4.56 4.46 3da7D1 TYR 30 HB2 -0.05 0.00 0.07 -0.04 3.06 3.04 3da7D1 TYR 30 HB3 -0.05 -0.01 0.01 -0.04 2.98 2.89 3da7D1 TYR 30 HD2 -0.06 -0.03 -0.30 -0.04 7.15 6.71 3da7D1 TYR 30 HE2 -0.08 0.01 -0.06 -0.04 6.85 6.68 3da7D1 TYR 31 H -0.22 0.46 -0.54 -0.55 8.29 7.44 3da7D1 TYR 31 HA -0.10 -0.09 0.35 -0.75 4.56 3.96 3da7D1 TYR 31 HB2 -0.31 0.14 0.02 -0.04 3.06 2.87 3da7D1 TYR 31 HB3 -0.16 0.09 0.00 -0.04 2.98 2.87 3da7D1 TYR 31 HD2 -0.08 0.10 -0.09 -0.04 7.15 7.04 3da7D1 TYR 31 HE2 0.07 0.03 -0.25 -0.04 6.85 6.66 3da7D1 GLY 32 H -0.30 0.04 0.16 -0.55 8.43 7.78 3da7D1 GLY 32 HA2 -0.17 0.21 0.26 -0.51 4.01 3.79 3da7D1 GLY 32 HA3 -0.23 -0.07 0.31 -0.51 4.01 3.51 3da7D1 GLU 33 H -1.71 0.05 -0.42 -0.55 8.60 5.97 3da7D1 GLU 33 HA -0.73 -0.02 0.24 -0.75 4.29 3.02 3da7D1 GLU 33 HB2 -0.22 0.18 -0.18 -0.04 2.09 1.82 3da7D1 GLU 33 HB3 -0.15 -0.11 0.14 -0.04 1.99 1.84 3da7D1 GLU 33 HG2 0.19 -0.08 -0.20 -0.04 2.34 2.21 3da7D1 GLU 33 HG3 -0.12 0.19 -0.24 -0.04 2.34 2.13 3da7D1 ASN 34 H -0.60 0.12 -0.03 -0.55 8.53 7.47 3da7D1 ASN 34 HA -0.37 0.17 0.49 -0.75 4.76 4.30 3da7D1 ASN 34 HB2 -0.10 -0.08 0.15 -0.04 2.88 2.81 3da7D1 ASN 34 HB3 -0.20 0.32 -0.12 -0.04 2.79 2.75 3da7D1 ASN 34 HD21 -0.13 0.01 -0.08 -0.04 7.03 6.78 3da7D1 ASN 34 HD22 -0.19 0.42 -0.22 -0.04 7.74 7.71 3da7D1 LEU 35 H 0.02 0.24 0.13 -0.55 8.37 8.21 3da7D1 LEU 35 HA 0.20 0.12 0.29 -0.75 4.35 4.20 3da7D1 LEU 35 HB2 0.06 0.01 0.09 -0.04 1.64 1.76 3da7D1 LEU 35 HB3 0.09 0.10 0.00 -0.04 1.64 1.79 3da7D1 LEU 35 HG 0.14 -0.05 0.02 -0.04 1.64 1.70 3da7D1 LEU 35 HD13 0.07 0.03 -0.03 -0.04 0.93 0.96 3da7D1 LEU 35 HD23 0.20 0.03 -0.20 -0.04 0.89 0.87 3da7D1 ASP 36 H 0.02 0.07 -0.09 -0.55 8.40 7.86 3da7D1 ASP 36 HA 0.13 0.17 0.49 -0.75 4.63 4.66 3da7D1 ASP 36 HB2 0.01 -0.05 0.05 -0.04 2.71 2.68 3da7D1 ASP 36 HB3 0.06 0.10 -0.03 -0.04 2.70 2.79 3da7D1 ALA 37 H -0.02 0.01 -0.28 -0.55 8.40 7.56 3da7D1 ALA 37 HA 0.06 0.14 0.41 -0.75 4.34 4.20 3da7D1 ALA 37 HB3 -0.25 -0.01 0.03 -0.04 1.41 1.14 3da7D1 LEU 38 H 0.16 0.46 -0.20 -0.55 8.37 8.25 3da7D1 LEU 38 HA 0.31 0.04 0.32 -0.75 4.35 4.26 3da7D1 LEU 38 HB2 0.39 -0.04 0.05 -0.04 1.64 2.00 3da7D1 LEU 38 HB3 0.22 0.06 0.12 -0.04 1.64 2.00 3da7D1 LEU 38 HG -0.09 0.05 -0.24 -0.04 1.64 1.31 3da7D1 LEU 38 HD13 -0.11 -0.00 -0.05 -0.04 0.93 0.72 3da7D1 LEU 38 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 3da7D1 TRP 39 H 0.31 0.46 -0.19 -0.55 7.97 8.00 3da7D1 TRP 39 HA -0.01 0.03 0.39 -0.75 4.62 4.28 3da7D1 TRP 39 HB2 0.01 -0.01 0.11 -0.04 3.23 3.30 3da7D1 TRP 39 HB3 0.03 0.08 0.14 -0.04 3.23 3.44 3da7D1 TRP 39 HD1 0.03 -0.00 -0.15 -0.04 7.22 7.06 3da7D1 TRP 39 HE1 0.03 0.02 -0.07 -0.04 10.20 10.13 3da7D1 TRP 39 HE3 -0.01 -0.03 0.02 -0.04 7.59 7.52 3da7D1 TRP 39 HZ2 0.02 0.03 -0.04 -0.04 7.44 7.41 3da7D1 TRP 39 HZ3 0.01 -0.02 -0.25 -0.04 7.13 6.83 3da7D1 TRP 39 HH2 0.01 0.12 -0.15 -0.04 7.19 7.13 3da7D1 ASP 40 H 0.20 0.49 -0.17 -0.55 8.40 8.37 3da7D1 ASP 40 HA -0.04 0.04 0.43 -0.75 4.63 4.30 3da7D1 ASP 40 HB2 0.13 0.01 0.10 -0.04 2.71 2.91 3da7D1 ASP 40 HB3 0.11 0.08 0.13 -0.04 2.70 2.99 3da7D1 CYS 41 H 0.08 0.47 -0.19 -0.55 8.50 8.32 3da7D1 CYS 41 HA 0.13 0.11 0.27 -0.75 4.58 4.33 3da7D1 CYS 41 HB2 0.03 0.07 0.10 -0.04 2.97 3.12 3da7D1 CYS 41 HB3 0.00 -0.00 -0.05 -0.04 2.97 2.88 3da7D1 LEU 42 H -0.08 0.52 -0.10 -0.55 8.37 8.16 3da7D1 LEU 42 HA 0.03 0.03 0.46 -0.75 4.35 4.11 3da7D1 LEU 42 HB2 -0.26 0.06 0.13 -0.04 1.64 1.53 3da7D1 LEU 42 HB3 -0.09 -0.02 -0.02 -0.04 1.64 1.48 3da7D1 LEU 42 HG -0.18 0.11 -0.03 -0.04 1.64 1.50 3da7D1 LEU 42 HD13 -0.45 -0.03 -0.17 -0.04 0.93 0.25 3da7D1 LEU 42 HD23 0.07 -0.01 -0.07 -0.04 0.89 0.83 3da7D1 THR 43 H -0.42 0.47 -0.18 -0.55 8.28 7.61 3da7D1 THR 43 HA -0.17 0.18 0.76 -0.75 4.39 4.40 3da7D1 THR 43 HB -0.29 -0.03 0.11 -0.04 4.32 4.07 3da7D1 THR 43 HG23 -1.09 -0.02 -0.03 -0.04 1.22 0.03 3da7D1 GLY 44 H -0.03 0.14 -0.38 -0.55 8.43 7.62 3da7D1 GLY 44 HA2 0.02 0.14 0.77 -0.51 4.01 4.44 3da7D1 GLY 44 HA3 0.04 -0.05 0.34 -0.51 4.01 3.83 3da7D1 TRP 45 H 0.09 0.22 -0.06 -0.55 7.97 7.67 3da7D1 TRP 45 HA -0.05 0.02 0.38 -0.75 4.62 4.22 3da7D1 TRP 45 HB2 -0.03 0.07 0.04 -0.04 3.23 3.27 3da7D1 TRP 45 HB3 -0.07 -0.03 0.12 -0.04 3.23 3.21 3da7D1 TRP 45 HD1 -0.12 -0.00 -0.24 -0.04 7.22 6.82 3da7D1 TRP 45 HE1 -0.11 0.43 -0.00 -0.04 10.20 10.48 3da7D1 TRP 45 HE3 -0.00 0.10 0.12 -0.04 7.59 7.76 3da7D1 TRP 45 HZ2 -0.07 0.08 0.00 -0.04 7.44 7.41 3da7D1 TRP 45 HZ3 0.01 -0.05 0.03 -0.04 7.13 7.09 3da7D1 TRP 45 HH2 -0.03 -0.06 0.02 -0.04 7.19 7.07 3da7D1 VAL 46 H 0.11 0.56 0.23 -0.55 8.24 8.59 3da7D1 VAL 46 HA -0.16 0.06 0.42 -0.75 4.13 3.69 3da7D1 VAL 46 HB -0.19 0.04 0.12 -0.04 2.12 2.05 3da7D1 VAL 46 HG13 -0.42 0.00 -0.13 -0.04 0.97 0.38 3da7D1 VAL 46 HG23 0.11 0.01 -0.08 -0.04 0.95 0.94 3da7D1 GLU 47 H -0.31 0.12 0.21 -0.55 8.60 8.06 3da7D1 GLU 47 HA -0.25 0.13 0.84 -0.75 4.29 4.25 3da7D1 GLU 47 HB2 -0.16 -0.01 0.11 -0.04 2.09 1.99 3da7D1 GLU 47 HB3 -0.25 0.01 0.12 -0.04 1.99 1.83 3da7D1 GLU 47 HG2 -0.17 -0.04 -0.14 -0.04 2.34 1.96 3da7D1 GLU 47 HG3 -0.10 0.09 -0.21 -0.04 2.34 2.08 3da7D1 TYR 48 H -0.00 0.17 0.18 -0.55 8.29 8.08 3da7D1 TYR 48 HA -0.01 0.19 0.57 -0.75 4.56 4.56 3da7D1 TYR 48 HB2 -0.02 0.01 0.08 -0.04 3.06 3.08 3da7D1 TYR 48 HB3 -0.01 -0.04 0.12 -0.04 2.98 3.02 3da7D1 TYR 48 HD2 -0.01 0.02 -0.11 -0.04 7.15 7.01 3da7D1 TYR 48 HE2 0.01 0.06 -0.10 -0.04 6.85 6.78 3da7D1 PRO 49 HA 0.21 0.16 0.50 -0.51 4.44 4.79 3da7D1 PRO 49 HB2 0.05 -0.02 -0.03 -0.04 2.28 2.23 3da7D1 PRO 49 HB3 0.06 0.01 0.10 -0.04 2.02 2.15 3da7D1 PRO 49 HG2 0.03 0.01 0.10 -0.04 2.03 2.13 3da7D1 PRO 49 HG3 0.04 -0.01 0.11 -0.04 2.03 2.13 3da7D1 PRO 49 HD2 0.02 0.20 0.17 -0.04 3.68 4.03 3da7D1 PRO 49 HD3 0.04 0.14 0.59 -0.04 3.65 4.38 3da7D1 LEU 50 H 0.22 0.71 0.43 -0.55 8.37 9.18 3da7D1 LEU 50 HA 0.04 0.26 0.94 -0.75 4.35 4.83 3da7D1 LEU 50 HB2 0.05 0.16 -0.03 -0.04 1.64 1.78 3da7D1 LEU 50 HB3 0.34 -0.07 0.07 -0.04 1.64 1.93 3da7D1 LEU 50 HG 0.08 -0.10 -0.38 -0.04 1.64 1.20 3da7D1 LEU 50 HD13 0.00 0.05 -0.11 -0.04 0.93 0.83 3da7D1 LEU 50 HD23 0.25 -0.02 -0.13 -0.04 0.89 0.95 3da7D1 VAL 51 H 0.02 0.79 0.32 -0.55 8.24 8.82 3da7D1 VAL 51 HA 0.02 0.14 0.95 -0.75 4.13 4.49 3da7D1 VAL 51 HB 0.00 0.01 0.20 -0.04 2.12 2.29 3da7D1 VAL 51 HG13 0.00 -0.03 -0.16 -0.04 0.97 0.74 3da7D1 VAL 51 HG23 0.02 0.00 -0.11 -0.04 0.95 0.82 3da7D1 LEU 52 H -0.02 0.86 0.27 -0.55 8.37 8.93 3da7D1 LEU 52 HA -0.09 0.24 1.01 -0.75 4.35 4.76 3da7D1 LEU 52 HB2 -0.24 0.04 -0.02 -0.04 1.64 1.38 3da7D1 LEU 52 HB3 -0.17 -0.02 0.18 -0.04 1.64 1.59 3da7D1 LEU 52 HG -0.16 -0.04 -0.37 -0.04 1.64 1.03 3da7D1 LEU 52 HD13 -0.40 0.01 -0.14 -0.04 0.93 0.37 3da7D1 LEU 52 HD23 -0.84 -0.02 -0.10 -0.04 0.89 -0.11 3da7D1 GLU 53 H -0.04 0.90 0.32 -0.55 8.60 9.24 3da7D1 GLU 53 HA 0.04 0.09 0.89 -0.75 4.29 4.55 3da7D1 GLU 53 HB2 0.00 0.05 0.02 -0.04 2.09 2.13 3da7D1 GLU 53 HB3 -0.00 -0.03 0.24 -0.04 1.99 2.16 3da7D1 GLU 53 HG2 0.05 -0.09 -0.18 -0.04 2.34 2.08 3da7D1 GLU 53 HG3 0.03 0.01 -0.03 -0.04 2.34 2.31 3da7D1 TRP 54 H 0.19 0.94 0.33 -0.55 7.97 8.88 3da7D1 TRP 54 HA -0.01 0.14 1.02 -0.75 4.62 5.01 3da7D1 TRP 54 HB2 -0.08 0.04 -0.05 -0.04 3.23 3.09 3da7D1 TRP 54 HB3 -0.04 -0.03 0.28 -0.04 3.23 3.39 3da7D1 TRP 54 HD1 0.12 0.16 -0.44 -0.04 7.22 7.02 3da7D1 TRP 54 HE1 0.09 -0.00 -0.10 -0.04 10.20 10.15 3da7D1 TRP 54 HE3 -0.09 0.05 -0.09 -0.04 7.59 7.41 3da7D1 TRP 54 HZ2 0.09 -0.04 -0.07 -0.04 7.44 7.37 3da7D1 TRP 54 HZ3 0.17 0.00 -0.15 -0.04 7.13 7.11 3da7D1 TRP 54 HH2 0.17 -0.01 0.02 -0.04 7.19 7.34 3da7D1 ARG 55 H 0.20 0.76 0.32 -0.55 8.46 9.19 3da7D1 ARG 55 HA 0.16 -0.09 0.68 -0.75 4.34 4.35 3da7D1 ARG 55 HB2 0.10 -0.05 0.15 -0.04 1.90 2.06 3da7D1 ARG 55 HB3 0.09 -0.03 0.10 -0.04 1.80 1.91 3da7D1 ARG 55 HG2 0.07 -0.02 -0.07 -0.04 1.67 1.61 3da7D1 ARG 55 HG3 0.07 0.12 -0.05 -0.04 1.67 1.77 3da7D1 ARG 55 HD2 0.04 -0.03 -0.02 -0.04 3.22 3.16 3da7D1 ARG 55 HD3 0.04 0.00 -0.01 -0.04 3.22 3.21 3da7D1 GLN 56 H 0.11 0.10 0.21 -0.55 8.47 8.35 3da7D1 GLN 56 HA 0.08 0.10 0.37 -0.75 4.36 4.16 3da7D1 GLN 56 HB2 0.08 -0.03 0.24 -0.04 2.15 2.39 3da7D1 GLN 56 HB3 0.06 0.11 0.14 -0.04 2.02 2.28 3da7D1 GLN 56 HG2 0.12 0.01 -0.66 -0.04 2.40 1.83 3da7D1 GLN 56 HG3 0.07 -0.10 -0.02 -0.04 2.39 2.30 3da7D1 GLN 56 HE21 0.04 0.11 -0.03 -0.04 6.97 7.06 3da7D1 GLN 56 HE22 0.05 -0.06 -0.08 -0.04 7.69 7.56 3da7D1 PHE 57 H 0.18 0.40 -0.18 -0.55 8.34 8.19 3da7D1 PHE 57 HA -0.33 0.07 0.21 -0.75 4.62 3.83 3da7D1 PHE 57 HB2 -0.51 0.12 0.05 -0.04 3.15 2.78 3da7D1 PHE 57 HB3 -0.24 0.07 0.03 -0.04 3.06 2.87 3da7D1 PHE 57 HD2 -1.66 0.01 -0.10 -0.04 7.28 5.49 3da7D1 PHE 57 HE2 -0.77 0.02 -0.14 -0.04 7.38 6.45 3da7D1 PHE 57 HZ -0.32 -0.01 -0.13 -0.04 7.32 6.82 3da7D1 GLU 58 H -0.03 0.13 -0.25 -0.55 8.60 7.91 3da7D1 GLU 58 HA -0.38 0.09 0.34 -0.75 4.29 3.58 3da7D1 GLU 58 HB2 -0.03 -0.04 0.03 -0.04 2.09 2.00 3da7D1 GLU 58 HB3 -0.07 0.06 -0.04 -0.04 1.99 1.90 3da7D1 GLU 58 HG2 0.05 -0.00 -0.00 -0.04 2.34 2.35 3da7D1 GLU 58 HG3 0.00 0.06 -0.00 -0.04 2.34 2.36 3da7D1 GLN 59 H -0.04 0.08 -0.20 -0.55 8.47 7.77 3da7D1 GLN 59 HA -0.04 0.08 0.51 -0.75 4.36 4.15 3da7D1 GLN 59 HB2 0.02 0.07 -0.01 -0.04 2.15 2.19 3da7D1 GLN 59 HB3 0.01 0.08 -0.02 -0.04 2.02 2.05 3da7D1 GLN 59 HG2 0.00 -0.10 0.04 -0.04 2.40 2.30 3da7D1 GLN 59 HG3 0.01 0.01 0.02 -0.04 2.39 2.40 3da7D1 GLN 59 HE21 -0.00 0.03 0.01 -0.04 6.97 6.97 3da7D1 GLN 59 HE22 0.01 0.02 0.02 -0.04 7.69 7.69 3da7D1 SER 60 H -0.06 0.34 -0.42 -0.55 8.46 7.77 3da7D1 SER 60 HA 0.06 0.16 0.17 -0.75 4.49 4.13 3da7D1 SER 60 HB2 0.32 -0.08 0.06 -0.04 3.95 4.22 3da7D1 SER 60 HB3 0.34 0.00 0.10 -0.04 3.93 4.33 3da7D1 LYS 61 H -0.25 0.35 -0.49 -0.55 8.42 7.48 3da7D1 LYS 61 HA -0.12 -0.19 0.43 -0.75 4.32 3.69 3da7D1 LYS 61 HB2 -0.22 0.23 0.13 -0.04 1.87 1.98 3da7D1 LYS 61 HB3 -0.15 -0.03 0.03 -0.04 1.79 1.61 3da7D1 LYS 61 HG2 -0.35 -0.15 -0.03 -0.04 1.46 0.88 3da7D1 LYS 61 HG3 -0.83 0.10 -0.02 -0.04 1.46 0.67 3da7D1 LYS 61 HD2 -0.88 -0.03 -0.11 -0.04 1.69 0.63 3da7D1 LYS 61 HD3 -0.37 0.07 0.04 -0.04 1.68 1.38 3da7D1 LYS 61 HE2 -0.08 0.02 -0.02 -0.04 2.99 2.87 3da7D1 LYS 61 HE3 -0.12 0.03 -0.01 -0.04 2.99 2.85 3da7D1 GLN 62 H -0.07 0.32 -0.07 -0.55 8.47 8.11 3da7D1 GLN 62 HA -0.02 0.09 0.64 -0.75 4.36 4.32 3da7D1 GLN 62 HB2 -0.02 0.08 0.12 -0.04 2.15 2.29 3da7D1 GLN 62 HB3 -0.02 -0.00 0.07 -0.04 2.02 2.03 3da7D1 GLN 62 HG2 -0.04 -0.04 0.01 -0.04 2.40 2.29 3da7D1 GLN 62 HG3 -0.05 0.07 0.11 -0.04 2.39 2.48 3da7D1 GLN 62 HE21 -0.02 -0.01 0.00 -0.04 6.97 6.91 3da7D1 GLN 62 HE22 -0.03 -0.01 0.01 -0.04 7.69 7.63 3da7D1 LEU 63 H -0.01 0.37 -0.09 -0.55 8.37 8.10 3da7D1 LEU 63 HA 0.01 0.08 0.39 -0.75 4.35 4.09 3da7D1 LEU 63 HB2 0.04 -0.05 -0.06 -0.04 1.64 1.52 3da7D1 LEU 63 HB3 0.03 0.09 -0.12 -0.04 1.64 1.60 3da7D1 LEU 63 HG 0.01 0.01 0.03 -0.04 1.64 1.65 3da7D1 LEU 63 HD13 0.03 0.06 -0.07 -0.04 0.93 0.91 3da7D1 LEU 63 HD23 0.01 0.00 -0.00 -0.04 0.89 0.86 3da7D1 THR 64 H 0.02 0.28 -0.76 -0.55 8.28 7.26 3da7D1 THR 64 HA 0.04 0.00 0.65 -0.75 4.39 4.33 3da7D1 THR 64 HB 0.07 -0.17 0.08 -0.04 4.32 4.26 3da7D1 THR 64 HG23 0.09 0.02 -0.31 -0.04 1.22 0.98 3da7D1 GLU 65 H 0.04 0.06 0.10 -0.55 8.60 8.25 3da7D1 GLU 65 HA 0.01 0.25 0.46 -0.75 4.29 4.26 3da7D1 ASN 66 H 0.01 1.19 -0.00 -0.55 8.53 9.17 3da7D1 ASN 66 HA -0.01 0.06 0.35 -0.75 4.76 4.40 3da7D1 GLY 67 H 0.05 0.04 -0.38 -0.55 8.43 7.60 3da7D1 GLY 67 HA2 0.08 0.18 0.44 -0.51 4.01 4.20 3da7D1 GLY 67 HA3 0.09 0.01 0.20 -0.51 4.01 3.80 3da7D1 ALA 68 H 0.09 0.18 -0.10 -0.55 8.40 8.02 3da7D1 ALA 68 HA 0.42 0.07 0.38 -0.75 4.34 4.46 3da7D1 ALA 68 HB3 0.11 0.06 -0.11 -0.04 1.41 1.43 3da7D1 GLU 69 H 0.06 0.19 -0.38 -0.55 8.60 7.92 3da7D1 GLU 69 HA 0.15 0.07 0.33 -0.75 4.29 4.09 3da7D1 GLU 69 HB2 0.04 0.00 0.04 -0.04 2.09 2.13 3da7D1 GLU 69 HB3 0.06 0.12 0.02 -0.04 1.99 2.14 3da7D1 GLU 69 HG2 0.04 0.06 -0.03 -0.04 2.34 2.37 3da7D1 GLU 69 HG3 0.06 -0.00 -0.17 -0.04 2.34 2.19 3da7D1 SER 70 H 0.11 0.22 -0.24 -0.55 8.46 8.00 3da7D1 SER 70 HA 0.09 0.09 0.46 -0.75 4.49 4.37 3da7D1 SER 70 HB2 0.08 -0.02 0.04 -0.04 3.95 4.02 3da7D1 SER 70 HB3 0.07 0.05 0.08 -0.04 3.93 4.09 3da7D1 VAL 71 H 0.23 0.40 -0.22 -0.55 8.24 8.09 3da7D1 VAL 71 HA 0.22 0.02 0.50 -0.75 4.13 4.12 3da7D1 VAL 71 HB 0.45 0.11 0.13 -0.04 2.12 2.78 3da7D1 VAL 71 HG13 0.39 -0.00 -0.21 -0.04 0.97 1.11 3da7D1 VAL 71 HG23 0.06 0.00 -0.06 -0.04 0.95 0.90 3da7D1 LEU 72 H 0.40 0.66 -0.06 -0.55 8.37 8.82 3da7D1 LEU 72 HA 0.54 0.02 0.45 -0.75 4.35 4.60 3da7D1 LEU 72 HB2 0.02 -0.01 0.06 -0.04 1.64 1.67 3da7D1 LEU 72 HB3 0.12 0.12 0.15 -0.04 1.64 1.99 3da7D1 LEU 72 HG 0.02 0.01 -0.24 -0.04 1.64 1.39 3da7D1 LEU 72 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.83 3da7D1 LEU 72 HD23 -0.44 -0.01 -0.06 -0.04 0.89 0.35 3da7D1 GLN 73 H 0.17 0.58 -0.19 -0.55 8.47 8.48 3da7D1 GLN 73 HA 0.10 0.01 0.34 -0.75 4.36 4.06 3da7D1 GLN 73 HB2 0.08 0.09 0.12 -0.04 2.15 2.39 3da7D1 GLN 73 HB3 0.04 -0.02 0.03 -0.04 2.02 2.03 3da7D1 GLN 73 HG2 0.05 -0.04 0.01 -0.04 2.40 2.38 3da7D1 GLN 73 HG3 0.08 0.41 0.10 -0.04 2.39 2.94 3da7D1 GLN 73 HE21 0.03 -0.01 -0.06 -0.04 6.97 6.89 3da7D1 GLN 73 HE22 0.03 -0.00 -0.06 -0.04 7.69 7.62 3da7D1 VAL 74 H 0.17 0.37 -0.35 -0.55 8.24 7.87 3da7D1 VAL 74 HA 0.13 0.04 0.50 -0.75 4.13 4.05 3da7D1 VAL 74 HB 0.07 0.13 0.12 -0.04 2.12 2.40 3da7D1 VAL 74 HG13 0.26 -0.01 -0.14 -0.04 0.97 1.04 3da7D1 VAL 74 HG23 0.09 0.05 0.06 -0.04 0.95 1.11 3da7D1 PHE 75 H 0.32 0.40 -0.12 -0.55 8.34 8.39 3da7D1 PHE 75 HA 0.18 0.06 0.49 -0.75 4.62 4.60 3da7D1 PHE 75 HB2 0.17 0.10 0.14 -0.04 3.15 3.52 3da7D1 PHE 75 HB3 0.13 -0.01 -0.05 -0.04 3.06 3.09 3da7D1 PHE 75 HD2 0.19 0.09 -0.06 -0.04 7.28 7.46 3da7D1 PHE 75 HE2 0.06 -0.01 -0.11 -0.04 7.38 7.27 3da7D1 PHE 75 HZ -0.00 -0.02 -0.10 -0.04 7.32 7.16 3da7D1 ARG 76 H 0.24 0.54 -0.13 -0.55 8.46 8.56 3da7D1 ARG 76 HA 0.13 0.03 0.39 -0.75 4.34 4.14 3da7D1 ARG 76 HB2 0.09 0.12 0.12 -0.04 1.90 2.20 3da7D1 ARG 76 HB3 0.07 -0.03 0.02 -0.04 1.80 1.82 3da7D1 ARG 76 HG2 0.13 0.08 0.02 -0.04 1.67 1.86 3da7D1 ARG 76 HG3 0.07 -0.07 -0.12 -0.04 1.67 1.51 3da7D1 ARG 76 HD2 0.04 0.02 0.01 -0.04 3.22 3.24 3da7D1 ARG 76 HD3 -0.00 -0.04 -0.04 -0.04 3.22 3.09 3da7D1 GLU 77 H 0.16 0.52 -0.22 -0.55 8.60 8.52 3da7D1 GLU 77 HA 0.10 0.02 0.43 -0.75 4.29 4.08 3da7D1 GLU 77 HB2 0.02 0.08 0.13 -0.04 2.09 2.27 3da7D1 GLU 77 HB3 0.14 0.06 0.12 -0.04 1.99 2.27 3da7D1 GLU 77 HG2 -0.02 0.01 -0.06 -0.04 2.34 2.23 3da7D1 GLU 77 HG3 -0.06 -0.03 0.03 -0.04 2.34 2.25 3da7D1 ALA 78 H 0.34 0.47 -0.19 -0.55 8.40 8.48 3da7D1 ALA 78 HA 0.21 0.05 0.53 -0.75 4.34 4.37 3da7D1 ALA 78 HB3 0.06 0.03 0.06 -0.04 1.41 1.52 3da7D1 LYS 79 H 0.14 0.54 -0.12 -0.55 8.42 8.42 3da7D1 LYS 79 HA -0.02 0.24 0.57 -0.75 4.32 4.35 3da7D1 LYS 79 HB2 0.09 0.00 0.15 -0.04 1.87 2.07 3da7D1 LYS 79 HB3 0.08 0.10 0.22 -0.04 1.79 2.14 3da7D1 LYS 79 HG2 0.02 -0.03 -0.06 -0.04 1.46 1.34 3da7D1 LYS 79 HG3 0.01 0.03 0.19 -0.04 1.46 1.65 3da7D1 LYS 79 HD2 0.05 -0.00 0.04 -0.04 1.69 1.73 3da7D1 LYS 79 HD3 0.04 -0.06 0.04 -0.04 1.68 1.66 3da7D1 LYS 79 HE2 0.01 -0.11 0.06 -0.04 2.99 2.92 3da7D1 LYS 79 HE3 0.01 -0.03 0.03 -0.04 2.99 2.96 3da7D1 ALA 80 H 0.09 0.60 -0.05 -0.55 8.40 8.49 3da7D1 ALA 80 HA 0.03 0.00 0.43 -0.75 4.34 4.06 3da7D1 ALA 80 HB3 0.06 -0.00 0.10 -0.04 1.41 1.53 3da7D1 GLU 81 H 0.10 0.28 -0.52 -0.55 8.60 7.92 3da7D1 GLU 81 HA 0.07 0.05 0.58 -0.75 4.29 4.23 3da7D1 GLU 81 HB2 0.12 0.08 0.14 -0.04 2.09 2.40 3da7D1 GLU 81 HB3 0.10 -0.06 0.13 -0.04 1.99 2.12 3da7D1 GLU 81 HG2 0.16 -0.06 -0.02 -0.04 2.34 2.38 3da7D1 GLU 81 HG3 0.37 0.28 0.08 -0.04 2.34 3.03 3da7D1 GLY 82 H -0.01 0.43 -0.30 -0.55 8.43 8.00 3da7D1 GLY 82 HA2 -0.03 0.00 0.22 -0.51 4.01 3.69 3da7D1 GLY 82 HA3 -0.03 0.12 0.78 -0.51 4.01 4.36 3da7D1 CYS 83 H -0.13 0.39 0.09 -0.55 8.50 8.30 3da7D1 CYS 83 HA -0.48 0.06 0.63 -0.75 4.58 4.05 3da7D1 CYS 83 HB2 -0.31 -0.08 -0.26 -0.04 2.97 2.27 3da7D1 CYS 83 HB3 -1.44 -0.01 -0.13 -0.04 2.97 1.35 3da7D1 ASP 84 H -0.37 0.15 0.09 -0.55 8.40 7.72 3da7D1 ASP 84 HA -0.06 0.12 0.48 -0.75 4.63 4.42 3da7D1 ASP 84 HB2 -0.03 0.08 0.11 -0.04 2.71 2.83 3da7D1 ASP 84 HB3 0.05 -0.10 0.24 -0.04 2.70 2.85 3da7D1 ILE 85 H -0.03 0.44 0.22 -0.55 8.25 8.33 3da7D1 ILE 85 HA 0.13 0.25 0.98 -0.75 4.18 4.80 3da7D1 ILE 85 HB 0.08 -0.00 0.05 -0.04 1.89 1.98 3da7D1 ILE 85 HG12 0.37 0.04 -0.29 -0.04 1.49 1.58 3da7D1 ILE 85 HG13 -0.15 -0.01 -0.57 -0.04 1.21 0.43 3da7D1 ILE 85 HG23 0.19 -0.03 -0.26 -0.04 0.93 0.78 3da7D1 ILE 85 HD13 0.25 -0.00 -0.12 -0.04 0.88 0.96 3da7D1 THR 86 H 0.06 0.80 0.41 -0.55 8.28 8.99 3da7D1 THR 86 HA 0.02 0.13 0.88 -0.75 4.39 4.67 3da7D1 THR 86 HB 0.02 -0.04 0.24 -0.04 4.32 4.50 3da7D1 THR 86 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.06 3da7D1 ILE 87 H 0.01 0.24 0.11 -0.55 8.25 8.06 3da7D1 ILE 87 HA -0.02 0.22 1.01 -0.75 4.18 4.64 3da7D1 ILE 87 HB -0.01 -0.00 0.11 -0.04 1.89 1.94 3da7D1 ILE 87 HG12 0.02 0.02 -0.17 -0.04 1.49 1.31 3da7D1 ILE 87 HG13 0.05 0.04 -0.39 -0.04 1.21 0.86 3da7D1 ILE 87 HG23 -0.05 -0.02 -0.17 -0.04 0.93 0.65 3da7D1 ILE 87 HD13 0.10 0.01 -0.18 -0.04 0.88 0.77 3da7D1 ILE 88 H 0.00 0.91 0.32 -0.55 8.25 8.93 3da7D1 ILE 88 HA -0.02 0.19 0.98 -0.75 4.18 4.58 3da7D1 ILE 88 HB 0.02 -0.11 0.19 -0.04 1.89 1.95 3da7D1 ILE 88 HG12 -0.00 0.09 -0.23 -0.04 1.49 1.31 3da7D1 ILE 88 HG13 0.00 0.02 -0.35 -0.04 1.21 0.85 3da7D1 ILE 88 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.73 3da7D1 ILE 88 HD13 0.01 0.00 -0.11 -0.04 0.88 0.74 3da7D1 LEU 89 H -0.07 0.26 0.04 -0.55 8.37 8.06 3da7D1 LEU 89 HA -0.08 0.18 1.01 -0.75 4.35 4.71 3da7D1 LEU 89 HB2 -0.20 0.03 0.20 -0.04 1.64 1.63 3da7D1 LEU 89 HB3 -0.38 -0.03 0.07 -0.04 1.64 1.26 3da7D1 LEU 89 HG -0.27 0.03 -0.11 -0.04 1.64 1.25 3da7D1 LEU 89 HD13 -0.73 -0.00 -0.03 -0.04 0.93 0.13 3da7D1 LEU 89 HD23 -0.67 0.01 -0.11 -0.04 0.89 0.08 3da7D1 SER 90 H 0.08 0.60 0.12 -0.55 8.46 8.72 3da7D1 SER 90 HA 0.02 0.31 0.79 -0.75 4.49 4.86 3da7D1 SER 90 HB2 0.04 0.01 0.06 -0.04 3.95 4.02 3da7D1 SER 90 HB3 0.03 0.09 -0.13 -0.04 3.93 3.88