============================================================================= 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 -28.151 27.829 -35.832 -99.200 -91.000 TYR 30 0.840 -24.103 40.688 -33.927 -99.200 -91.000 TYR 31 0.840 -25.995 32.515 -33.604 -99.200 -91.000 TRP 39 1.040 -15.813 29.819 -39.372 -99.200 -91.000 TRP6 39 1.020 -14.485 28.006 -38.628 -99.200 -91.000 TRP 45 1.040 -19.715 36.176 -28.533 -99.200 -91.000 TRP6 45 1.020 -20.047 38.490 -28.227 -99.200 -91.000 TYR 48 0.840 -13.198 28.672 -28.098 -99.200 -91.000 TRP 54 1.040 -26.291 17.881 -29.504 -99.200 -91.000 TRP6 54 1.020 -25.614 19.085 -31.414 -99.200 -91.000 PHE 57 1.000 -25.050 14.113 -32.583 -99.200 -91.000 PHE 75 1.000 -20.589 23.982 -31.488 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3da7C1 MET 1 HA 0.02 0.05 0.09 -0.75 4.52 3.93 3da7C1 MET 1 HB2 0.01 -0.04 0.03 -0.04 2.15 2.11 3da7C1 MET 1 HB3 -0.00 -0.05 0.12 -0.04 2.03 2.06 3da7C1 MET 1 HG2 0.01 -0.05 -0.06 -0.04 2.63 2.48 3da7C1 MET 1 HG3 0.01 -0.04 -0.18 -0.04 2.56 2.30 3da7C1 MET 1 HE3 0.02 -0.06 -0.44 -0.04 2.10 1.58 3da7C1 LYS 2 H -0.02 0.38 0.13 -0.55 8.42 8.36 3da7C1 LYS 2 HA -0.02 -0.00 0.77 -0.75 4.32 4.32 3da7C1 LYS 2 HB2 -0.06 0.10 0.20 -0.04 1.87 2.07 3da7C1 LYS 2 HB3 -0.03 -0.07 0.24 -0.04 1.79 1.89 3da7C1 LYS 2 HG2 -0.07 -0.00 0.07 -0.04 1.46 1.42 3da7C1 LYS 2 HG3 -0.02 -0.07 -0.08 -0.04 1.46 1.24 3da7C1 LYS 2 HD2 -0.02 -0.09 0.11 -0.04 1.69 1.66 3da7C1 LYS 2 HD3 -0.04 -0.02 0.10 -0.04 1.68 1.68 3da7C1 LYS 2 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.85 3da7C1 LYS 2 HE3 -0.01 0.16 0.06 -0.04 2.99 3.15 3da7C1 LYS 3 H -0.01 0.23 0.16 -0.55 8.42 8.25 3da7C1 LYS 3 HA 0.00 0.13 0.99 -0.75 4.32 4.69 3da7C1 LYS 3 HB2 -0.00 0.04 -0.02 -0.04 1.87 1.84 3da7C1 LYS 3 HB3 -0.01 0.00 0.17 -0.04 1.79 1.91 3da7C1 LYS 3 HG2 -0.00 -0.04 -0.04 -0.04 1.46 1.34 3da7C1 LYS 3 HG3 -0.01 -0.06 -0.22 -0.04 1.46 1.13 3da7C1 LYS 3 HD2 -0.00 0.21 0.13 -0.04 1.69 1.98 3da7C1 LYS 3 HD3 0.00 -0.03 0.01 -0.04 1.68 1.63 3da7C1 LYS 3 HE2 -0.00 -0.04 -0.19 -0.04 2.99 2.72 3da7C1 LYS 3 HE3 0.00 -0.07 -0.11 -0.04 2.99 2.77 3da7C1 ALA 4 H -0.00 0.82 0.36 -0.55 8.40 9.03 3da7C1 ALA 4 HA -0.03 0.20 0.98 -0.75 4.34 4.74 3da7C1 ALA 4 HB3 -0.02 0.00 -0.05 -0.04 1.41 1.30 3da7C1 VAL 5 H -0.05 0.26 0.16 -0.55 8.24 8.06 3da7C1 VAL 5 HA -0.05 0.31 1.21 -0.75 4.13 4.84 3da7C1 VAL 5 HB -0.03 0.00 0.09 -0.04 2.12 2.14 3da7C1 VAL 5 HG13 -0.02 -0.03 -0.19 -0.04 0.97 0.70 3da7C1 VAL 5 HG23 -0.01 0.01 -0.17 -0.04 0.95 0.74 3da7C1 ILE 6 H -0.12 0.72 0.36 -0.55 8.25 8.67 3da7C1 ILE 6 HA -0.20 0.17 0.86 -0.75 4.18 4.25 3da7C1 ILE 6 HB -0.70 -0.10 0.19 -0.04 1.89 1.24 3da7C1 ILE 6 HG12 -0.46 0.04 -0.21 -0.04 1.49 0.82 3da7C1 ILE 6 HG13 -1.07 -0.02 -0.12 -0.04 1.21 -0.04 3da7C1 ILE 6 HG23 -0.69 -0.01 -0.20 -0.04 0.93 -0.01 3da7C1 ILE 6 HD13 -0.29 0.05 -0.33 -0.04 0.88 0.27 3da7C1 ASN 7 H -0.07 0.26 0.05 -0.55 8.53 8.22 3da7C1 ASN 7 HA 0.03 0.09 0.83 -0.75 4.76 4.96 3da7C1 ASN 7 HB2 -0.01 0.05 0.18 -0.04 2.88 3.06 3da7C1 ASN 7 HB3 0.01 -0.04 0.05 -0.04 2.79 2.77 3da7C1 ASN 7 HD21 -0.01 0.06 -0.06 -0.04 7.03 6.98 3da7C1 ASN 7 HD22 -0.02 0.04 -0.01 -0.04 7.74 7.70 3da7C1 GLY 8 H 0.15 0.66 0.05 -0.55 8.43 8.74 3da7C1 GLY 8 HA2 0.16 -0.02 0.06 -0.51 4.01 3.69 3da7C1 GLY 8 HA3 0.28 0.24 0.24 -0.51 4.01 4.26 3da7C1 GLU 9 H 0.06 0.06 -0.27 -0.55 8.60 7.91 3da7C1 GLU 9 HA 0.04 0.24 0.78 -0.75 4.29 4.60 3da7C1 GLU 9 HB2 0.02 0.07 0.13 -0.04 2.09 2.26 3da7C1 GLU 9 HB3 0.03 -0.08 0.03 -0.04 1.99 1.94 3da7C1 GLU 9 HG2 0.04 -0.10 -0.07 -0.04 2.34 2.16 3da7C1 GLU 9 HG3 0.02 0.08 -0.21 -0.04 2.34 2.19 3da7C1 GLN 10 H 0.02 0.44 -0.17 -0.55 8.47 8.21 3da7C1 GLN 10 HA 0.01 0.13 0.67 -0.75 4.36 4.41 3da7C1 GLN 10 HB2 -0.01 0.26 0.15 -0.04 2.15 2.52 3da7C1 GLN 10 HB3 -0.01 -0.03 0.04 -0.04 2.02 1.98 3da7C1 GLN 10 HG2 0.01 -0.06 -0.07 -0.04 2.40 2.24 3da7C1 GLN 10 HG3 -0.00 -0.06 0.04 -0.04 2.39 2.33 3da7C1 GLN 10 HE21 -0.00 0.01 0.02 -0.04 6.97 6.95 3da7C1 GLN 10 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.65 3da7C1 ILE 11 H 0.02 0.13 -0.41 -0.55 8.25 7.45 3da7C1 ILE 11 HA 0.00 -0.03 0.29 -0.75 4.18 3.69 3da7C1 ILE 11 HB 0.05 0.16 0.06 -0.04 1.89 2.12 3da7C1 ILE 11 HG12 0.02 0.01 -0.08 -0.04 1.49 1.40 3da7C1 ILE 11 HG13 0.02 -0.05 -0.07 -0.04 1.21 1.07 3da7C1 ILE 11 HG23 0.03 -0.03 -0.19 -0.04 0.93 0.69 3da7C1 ILE 11 HD13 -0.08 -0.02 -0.17 -0.04 0.88 0.57 3da7C1 ARG 12 H 0.01 0.01 0.22 -0.55 8.46 8.15 3da7C1 ARG 12 HA 0.01 0.22 0.72 -0.75 4.34 4.54 3da7C1 ARG 12 HB2 0.01 -0.09 0.01 -0.04 1.90 1.80 3da7C1 ARG 12 HB3 0.01 0.02 0.11 -0.04 1.80 1.90 3da7C1 ARG 12 HG2 0.01 0.06 0.12 -0.04 1.67 1.82 3da7C1 ARG 12 HG3 0.01 -0.04 0.06 -0.04 1.67 1.65 3da7C1 ARG 12 HD2 0.01 0.01 -0.06 -0.04 3.22 3.14 3da7C1 ARG 12 HD3 0.01 0.12 -0.03 -0.04 3.22 3.28 3da7C1 SER 13 H 0.02 0.05 0.14 -0.55 8.46 8.12 3da7C1 SER 13 HA 0.03 0.39 0.60 -0.75 4.49 4.75 3da7C1 SER 13 HB2 0.03 -0.11 0.20 -0.04 3.95 4.03 3da7C1 SER 13 HB3 0.02 0.31 -0.05 -0.04 3.93 4.18 3da7C1 ILE 14 H 0.05 0.27 0.20 -0.55 8.25 8.22 3da7C1 ILE 14 HA 0.04 0.08 0.48 -0.75 4.18 4.03 3da7C1 ILE 14 HB 0.07 0.16 0.17 -0.04 1.89 2.25 3da7C1 ILE 14 HG12 0.13 0.06 0.02 -0.04 1.49 1.66 3da7C1 ILE 14 HG13 0.22 0.01 -0.14 -0.04 1.21 1.25 3da7C1 ILE 14 HG23 0.08 0.03 0.08 -0.04 0.93 1.08 3da7C1 ILE 14 HD13 0.04 -0.04 -0.03 -0.04 0.88 0.81 3da7C1 SER 15 H 0.07 0.15 -0.01 -0.55 8.46 8.13 3da7C1 SER 15 HA 0.15 0.15 0.46 -0.75 4.49 4.50 3da7C1 SER 15 HB2 0.05 -0.03 0.01 -0.04 3.95 3.94 3da7C1 SER 15 HB3 0.05 0.09 0.01 -0.04 3.93 4.03 3da7C1 ASP 16 H 0.04 0.06 -0.52 -0.55 8.40 7.44 3da7C1 ASP 16 HA 0.03 0.13 0.43 -0.75 4.63 4.46 3da7C1 ASP 16 HB2 0.02 0.02 0.09 -0.04 2.71 2.79 3da7C1 ASP 16 HB3 0.01 0.03 0.16 -0.04 2.70 2.86 3da7C1 LEU 17 H 0.01 0.35 -0.21 -0.55 8.37 7.97 3da7C1 LEU 17 HA -0.10 0.06 0.50 -0.75 4.35 4.06 3da7C1 LEU 17 HB2 -0.03 0.03 0.07 -0.04 1.64 1.67 3da7C1 LEU 17 HB3 -0.11 0.16 0.14 -0.04 1.64 1.78 3da7C1 LEU 17 HG -0.22 -0.00 -0.21 -0.04 1.64 1.17 3da7C1 LEU 17 HD13 -0.44 -0.01 -0.01 -0.04 0.93 0.43 3da7C1 LEU 17 HD23 0.12 0.00 -0.08 -0.04 0.89 0.89 3da7C1 HIS 18 H 0.06 0.43 -0.15 -0.55 8.41 8.21 3da7C1 HIS 18 HA 0.14 0.02 0.45 -0.75 4.63 4.49 3da7C1 HIS 18 HB2 0.08 0.14 0.15 -0.04 3.26 3.59 3da7C1 HIS 18 HB3 0.23 -0.03 -0.02 -0.04 3.20 3.34 3da7C1 HIS 18 HD2 0.06 0.04 -0.18 -0.04 6.97 6.84 3da7C1 HIS 18 HE1 0.17 -0.01 -0.30 -0.04 7.75 7.56 3da7C1 GLN 19 H 0.11 0.43 -0.20 -0.55 8.47 8.26 3da7C1 GLN 19 HA 0.08 0.08 0.48 -0.75 4.36 4.25 3da7C1 THR 20 H -0.01 0.38 -0.29 -0.55 8.28 7.81 3da7C1 THR 20 HA -0.04 0.05 0.50 -0.75 4.39 4.14 3da7C1 THR 20 HB -0.11 0.08 0.19 -0.04 4.32 4.44 3da7C1 THR 20 HG23 -0.13 -0.03 -0.03 -0.04 1.22 0.99 3da7C1 LEU 21 H -0.04 0.56 -0.13 -0.55 8.37 8.21 3da7C1 LEU 21 HA -0.06 0.02 0.39 -0.75 4.35 3.94 3da7C1 LEU 21 HB2 0.04 0.05 0.13 -0.04 1.64 1.82 3da7C1 LEU 21 HB3 -0.00 -0.02 -0.06 -0.04 1.64 1.52 3da7C1 LEU 21 HG -0.11 0.20 -0.01 -0.04 1.64 1.68 3da7C1 LEU 21 HD13 0.18 -0.03 -0.10 -0.04 0.93 0.93 3da7C1 LEU 21 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.68 3da7C1 LYS 22 H -0.04 0.61 -0.22 -0.55 8.42 8.22 3da7C1 LYS 22 HA -0.34 -0.05 0.32 -0.75 4.32 3.50 3da7C1 LYS 22 HB2 0.01 -0.01 0.09 -0.04 1.87 1.92 3da7C1 LYS 22 HB3 -0.01 0.11 0.17 -0.04 1.79 2.03 3da7C1 LYS 22 HG2 -0.07 0.03 -0.25 -0.04 1.46 1.13 3da7C1 LYS 22 HG3 -0.14 -0.02 -0.09 -0.04 1.46 1.17 3da7C1 LYS 22 HD2 0.13 -0.03 -0.05 -0.04 1.69 1.69 3da7C1 LYS 22 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.60 3da7C1 LYS 22 HE2 -0.03 -0.05 -0.09 -0.04 2.99 2.78 3da7C1 LYS 22 HE3 -0.06 0.14 -0.18 -0.04 2.99 2.85 3da7C1 LYS 23 H -0.04 0.48 -0.17 -0.55 8.42 8.13 3da7C1 LYS 23 HA -0.03 0.05 0.51 -0.75 4.32 4.09 3da7C1 LYS 23 HB2 -0.02 -0.03 0.12 -0.04 1.87 1.89 3da7C1 LYS 23 HB3 -0.03 0.08 0.22 -0.04 1.79 2.02 3da7C1 LYS 23 HG2 -0.03 -0.05 -0.00 -0.04 1.46 1.34 3da7C1 LYS 23 HG3 -0.03 0.06 -0.44 -0.04 1.46 1.01 3da7C1 LYS 23 HD2 -0.02 0.01 0.05 -0.04 1.69 1.69 3da7C1 LYS 23 HD3 -0.02 -0.04 0.02 -0.04 1.68 1.60 3da7C1 LYS 23 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.91 3da7C1 LYS 23 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 3da7C1 GLU 24 H -0.05 0.61 0.00 -0.55 8.60 8.62 3da7C1 GLU 24 HA -0.03 0.06 0.42 -0.75 4.29 3.99 3da7C1 GLU 24 HB2 -0.06 0.02 0.10 -0.04 2.09 2.11 3da7C1 GLU 24 HB3 -0.05 -0.15 0.12 -0.04 1.99 1.87 3da7C1 GLU 24 HG2 -0.06 0.05 0.15 -0.04 2.34 2.44 3da7C1 GLU 24 HG3 -0.09 0.12 0.05 -0.04 2.34 2.39 3da7C1 LEU 25 H -0.05 0.70 -0.15 -0.55 8.37 8.32 3da7C1 LEU 25 HA 0.01 0.13 0.72 -0.75 4.35 4.46 3da7C1 LEU 25 HB2 -0.08 0.06 -0.04 -0.04 1.64 1.54 3da7C1 LEU 25 HB3 0.02 -0.05 0.02 -0.04 1.64 1.59 3da7C1 LEU 25 HG 0.04 -0.05 -0.07 -0.04 1.64 1.52 3da7C1 LEU 25 HD13 0.08 -0.04 -0.11 -0.04 0.93 0.83 3da7C1 LEU 25 HD23 0.11 0.01 -0.11 -0.04 0.89 0.87 3da7C1 ALA 26 H -0.02 0.24 -0.40 -0.55 8.40 7.67 3da7C1 ALA 26 HA 0.03 0.04 0.35 -0.75 4.34 4.00 3da7C1 ALA 26 HB3 0.08 0.04 0.01 -0.04 1.41 1.50 3da7C1 LEU 27 H -0.12 0.45 0.09 -0.55 8.37 8.24 3da7C1 LEU 27 HA -0.54 0.12 0.36 -0.75 4.35 3.54 3da7C1 LEU 27 HB2 -0.44 -0.05 0.05 -0.04 1.64 1.15 3da7C1 LEU 27 HB3 -0.61 -0.06 0.06 -0.04 1.64 0.99 3da7C1 LEU 27 HG -0.26 0.06 -0.13 -0.04 1.64 1.26 3da7C1 LEU 27 HD13 -0.98 -0.05 -0.17 -0.04 0.93 -0.31 3da7C1 LEU 27 HD23 -0.17 0.03 -0.18 -0.04 0.89 0.53 3da7C1 PRO 28 HA -0.45 0.15 0.42 -0.51 4.44 4.05 3da7C1 PRO 28 HB2 -1.36 -0.14 0.02 -0.04 2.28 0.76 3da7C1 PRO 28 HB3 -1.13 0.12 0.11 -0.04 2.02 1.08 3da7C1 PRO 28 HG2 -1.19 -0.11 -0.02 -0.04 2.03 0.67 3da7C1 PRO 28 HG3 -1.29 0.12 0.04 -0.04 2.03 0.86 3da7C1 PRO 28 HD2 -0.91 0.00 0.16 -0.04 3.68 2.89 3da7C1 PRO 28 HD3 -2.65 0.25 0.17 -0.04 3.65 1.38 3da7C1 GLU 29 H -0.26 0.16 0.16 -0.55 8.60 8.11 3da7C1 GLU 29 HA -0.11 0.14 0.30 -0.75 4.29 3.87 3da7C1 GLU 29 HB2 -0.07 0.02 0.15 -0.04 2.09 2.14 3da7C1 GLU 29 HB3 -0.04 -0.01 0.01 -0.04 1.99 1.91 3da7C1 GLU 29 HG2 -0.02 -0.00 0.02 -0.04 2.34 2.30 3da7C1 GLU 29 HG3 -0.01 0.00 0.01 -0.04 2.34 2.29 3da7C1 TYR 30 H -0.42 0.03 -0.30 -0.55 8.29 7.05 3da7C1 TYR 30 HA -0.05 0.16 0.49 -0.75 4.56 4.41 3da7C1 TYR 30 HB2 -0.06 0.00 0.06 -0.04 3.06 3.03 3da7C1 TYR 30 HB3 -0.05 -0.01 0.02 -0.04 2.98 2.90 3da7C1 TYR 30 HD2 -0.07 -0.03 -0.37 -0.04 7.15 6.64 3da7C1 TYR 30 HE2 -0.08 0.00 -0.07 -0.04 6.85 6.66 3da7C1 TYR 31 H -0.16 0.53 -0.56 -0.55 8.29 7.55 3da7C1 TYR 31 HA -0.06 -0.09 0.25 -0.75 4.56 3.91 3da7C1 TYR 31 HB2 -0.30 0.12 0.03 -0.04 3.06 2.87 3da7C1 TYR 31 HB3 -0.15 0.09 0.01 -0.04 2.98 2.89 3da7C1 TYR 31 HD2 -0.08 0.10 -0.08 -0.04 7.15 7.04 3da7C1 TYR 31 HE2 0.05 0.03 -0.26 -0.04 6.85 6.63 3da7C1 GLY 32 H -0.32 0.02 0.15 -0.55 8.43 7.73 3da7C1 GLY 32 HA2 -0.18 0.22 0.29 -0.51 4.01 3.83 3da7C1 GLY 32 HA3 -0.24 -0.08 0.32 -0.51 4.01 3.50 3da7C1 GLU 33 H -1.73 0.05 -0.46 -0.55 8.60 5.92 3da7C1 GLU 33 HA -0.80 -0.02 0.24 -0.75 4.29 2.95 3da7C1 GLU 33 HB2 -0.21 0.16 -0.09 -0.04 2.09 1.90 3da7C1 GLU 33 HB3 -0.15 -0.10 0.15 -0.04 1.99 1.85 3da7C1 GLU 33 HG2 0.18 -0.05 -0.16 -0.04 2.34 2.27 3da7C1 GLU 33 HG3 -0.11 0.25 -0.22 -0.04 2.34 2.22 3da7C1 ASN 34 H -0.60 0.12 -0.05 -0.55 8.53 7.46 3da7C1 ASN 34 HA -0.27 0.18 0.52 -0.75 4.76 4.44 3da7C1 ASN 34 HB2 -0.07 -0.08 0.15 -0.04 2.88 2.83 3da7C1 ASN 34 HB3 -0.17 0.30 -0.08 -0.04 2.79 2.79 3da7C1 ASN 34 HD21 -0.14 -0.01 -0.08 -0.04 7.03 6.75 3da7C1 ASN 34 HD22 -0.19 0.45 -0.20 -0.04 7.74 7.76 3da7C1 LEU 35 H 0.05 0.24 0.13 -0.55 8.37 8.25 3da7C1 LEU 35 HA 0.21 0.10 0.30 -0.75 4.35 4.19 3da7C1 LEU 35 HB2 0.07 0.02 0.10 -0.04 1.64 1.79 3da7C1 LEU 35 HB3 0.11 0.09 0.01 -0.04 1.64 1.80 3da7C1 LEU 35 HG 0.15 -0.04 0.05 -0.04 1.64 1.76 3da7C1 LEU 35 HD13 0.08 0.03 -0.01 -0.04 0.93 0.99 3da7C1 LEU 35 HD23 0.21 0.02 -0.18 -0.04 0.89 0.90 3da7C1 ASP 36 H 0.03 0.09 -0.12 -0.55 8.40 7.85 3da7C1 ASP 36 HA 0.13 0.15 0.48 -0.75 4.63 4.64 3da7C1 ASP 36 HB2 0.01 -0.03 0.04 -0.04 2.71 2.68 3da7C1 ASP 36 HB3 0.05 0.10 -0.02 -0.04 2.70 2.79 3da7C1 ALA 37 H -0.02 0.04 -0.28 -0.55 8.40 7.59 3da7C1 ALA 37 HA 0.06 0.15 0.47 -0.75 4.34 4.27 3da7C1 ALA 37 HB3 -0.25 -0.01 0.05 -0.04 1.41 1.16 3da7C1 LEU 38 H 0.15 0.49 -0.11 -0.55 8.37 8.35 3da7C1 LEU 38 HA 0.30 0.04 0.38 -0.75 4.35 4.32 3da7C1 LEU 38 HB2 0.40 -0.03 0.03 -0.04 1.64 2.00 3da7C1 LEU 38 HB3 0.23 0.08 0.12 -0.04 1.64 2.03 3da7C1 LEU 38 HG -0.05 0.04 -0.25 -0.04 1.64 1.34 3da7C1 LEU 38 HD13 -0.05 -0.01 -0.03 -0.04 0.93 0.81 3da7C1 LEU 38 HD23 0.17 -0.01 -0.05 -0.04 0.89 0.97 3da7C1 TRP 39 H 0.31 0.53 -0.14 -0.55 7.97 8.12 3da7C1 TRP 39 HA -0.01 0.04 0.44 -0.75 4.62 4.34 3da7C1 TRP 39 HB2 0.02 -0.03 0.10 -0.04 3.23 3.27 3da7C1 TRP 39 HB3 0.03 0.07 0.13 -0.04 3.23 3.41 3da7C1 TRP 39 HD1 0.03 0.01 -0.18 -0.04 7.22 7.04 3da7C1 TRP 39 HE1 0.03 0.02 -0.07 -0.04 10.20 10.14 3da7C1 TRP 39 HE3 0.00 -0.02 0.02 -0.04 7.59 7.54 3da7C1 TRP 39 HZ2 0.02 0.03 -0.03 -0.04 7.44 7.42 3da7C1 TRP 39 HZ3 0.01 -0.06 -0.39 -0.04 7.13 6.65 3da7C1 TRP 39 HH2 0.01 0.11 -0.11 -0.04 7.19 7.16 3da7C1 ASP 40 H 0.20 0.39 -0.27 -0.55 8.40 8.17 3da7C1 ASP 40 HA -0.03 0.06 0.40 -0.75 4.63 4.30 3da7C1 ASP 40 HB2 0.13 0.03 0.11 -0.04 2.71 2.93 3da7C1 ASP 40 HB3 0.11 0.03 0.16 -0.04 2.70 2.96 3da7C1 CYS 41 H 0.08 0.58 -0.10 -0.55 8.50 8.52 3da7C1 CYS 41 HA 0.12 0.10 0.43 -0.75 4.58 4.47 3da7C1 CYS 41 HB2 0.01 0.04 0.11 -0.04 2.97 3.09 3da7C1 CYS 41 HB3 -0.03 -0.01 -0.03 -0.04 2.97 2.86 3da7C1 LEU 42 H -0.09 0.56 -0.13 -0.55 8.37 8.16 3da7C1 LEU 42 HA -0.01 0.02 0.40 -0.75 4.35 4.01 3da7C1 LEU 42 HB2 -0.26 0.05 0.10 -0.04 1.64 1.50 3da7C1 LEU 42 HB3 -0.10 -0.02 -0.03 -0.04 1.64 1.46 3da7C1 LEU 42 HG -0.21 0.10 -0.01 -0.04 1.64 1.48 3da7C1 LEU 42 HD13 -0.62 -0.03 -0.17 -0.04 0.93 0.08 3da7C1 LEU 42 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.72 3da7C1 THR 43 H -0.37 0.42 -0.26 -0.55 8.28 7.51 3da7C1 THR 43 HA -0.17 0.18 0.70 -0.75 4.39 4.34 3da7C1 THR 43 HB -0.33 -0.03 0.14 -0.04 4.32 4.06 3da7C1 THR 43 HG23 -1.22 -0.02 -0.04 -0.04 1.22 -0.10 3da7C1 GLY 44 H -0.02 0.12 -0.50 -0.55 8.43 7.49 3da7C1 GLY 44 HA2 0.02 0.11 0.66 -0.51 4.01 4.29 3da7C1 GLY 44 HA3 0.04 -0.04 0.30 -0.51 4.01 3.81 3da7C1 TRP 45 H 0.09 0.22 -0.02 -0.55 7.97 7.71 3da7C1 TRP 45 HA -0.05 0.06 0.56 -0.75 4.62 4.43 3da7C1 TRP 45 HB2 -0.03 0.04 -0.01 -0.04 3.23 3.19 3da7C1 TRP 45 HB3 -0.07 -0.03 0.18 -0.04 3.23 3.26 3da7C1 TRP 45 HD1 -0.13 -0.03 -0.17 -0.04 7.22 6.85 3da7C1 TRP 45 HE1 -0.11 0.46 -0.10 -0.04 10.20 10.40 3da7C1 TRP 45 HE3 -0.01 0.08 0.09 -0.04 7.59 7.71 3da7C1 TRP 45 HZ2 -0.09 0.13 -0.01 -0.04 7.44 7.43 3da7C1 TRP 45 HZ3 -0.01 -0.05 0.03 -0.04 7.13 7.06 3da7C1 TRP 45 HH2 -0.06 -0.06 0.01 -0.04 7.19 7.03 3da7C1 VAL 46 H 0.16 0.42 0.20 -0.55 8.24 8.47 3da7C1 VAL 46 HA -0.17 0.06 0.37 -0.75 4.13 3.64 3da7C1 VAL 46 HB -0.28 0.04 0.07 -0.04 2.12 1.91 3da7C1 VAL 46 HG13 -0.43 0.00 -0.15 -0.04 0.97 0.34 3da7C1 VAL 46 HG23 0.08 0.01 -0.07 -0.04 0.95 0.93 3da7C1 GLU 47 H -0.30 0.12 0.19 -0.55 8.60 8.07 3da7C1 GLU 47 HA -0.26 0.13 0.86 -0.75 4.29 4.26 3da7C1 GLU 47 HB2 -0.15 0.05 0.07 -0.04 2.09 2.02 3da7C1 GLU 47 HB3 -0.24 0.01 0.10 -0.04 1.99 1.82 3da7C1 GLU 47 HG2 -0.17 -0.01 0.11 -0.04 2.34 2.23 3da7C1 GLU 47 HG3 -0.15 -0.01 0.05 -0.04 2.34 2.18 3da7C1 TYR 48 H -0.03 0.15 0.18 -0.55 8.29 8.03 3da7C1 TYR 48 HA -0.01 0.17 0.60 -0.75 4.56 4.57 3da7C1 TYR 48 HB2 -0.03 0.01 0.09 -0.04 3.06 3.09 3da7C1 TYR 48 HB3 -0.01 -0.03 0.14 -0.04 2.98 3.04 3da7C1 TYR 48 HD2 -0.01 0.04 -0.11 -0.04 7.15 7.02 3da7C1 TYR 48 HE2 -0.01 0.06 -0.12 -0.04 6.85 6.74 3da7C1 PRO 49 HA 0.21 0.14 0.50 -0.51 4.44 4.78 3da7C1 PRO 49 HB2 0.05 0.00 -0.05 -0.04 2.28 2.25 3da7C1 PRO 49 HB3 0.06 0.00 0.12 -0.04 2.02 2.16 3da7C1 PRO 49 HG2 0.03 0.01 0.10 -0.04 2.03 2.13 3da7C1 PRO 49 HG3 0.04 -0.02 0.10 -0.04 2.03 2.11 3da7C1 PRO 49 HD2 0.03 0.22 0.21 -0.04 3.68 4.09 3da7C1 PRO 49 HD3 0.04 0.12 0.52 -0.04 3.65 4.28 3da7C1 LEU 50 H 0.21 0.61 0.43 -0.55 8.37 9.07 3da7C1 LEU 50 HA 0.07 0.36 1.01 -0.75 4.35 5.03 3da7C1 LEU 50 HB2 0.06 0.18 -0.05 -0.04 1.64 1.79 3da7C1 LEU 50 HB3 0.37 -0.07 0.04 -0.04 1.64 1.94 3da7C1 LEU 50 HG 0.14 -0.11 -0.41 -0.04 1.64 1.21 3da7C1 LEU 50 HD13 0.04 0.05 -0.13 -0.04 0.93 0.85 3da7C1 LEU 50 HD23 0.28 -0.02 -0.13 -0.04 0.89 0.97 3da7C1 VAL 51 H 0.04 0.81 0.36 -0.55 8.24 8.90 3da7C1 VAL 51 HA 0.04 0.17 0.99 -0.75 4.13 4.58 3da7C1 VAL 51 HB 0.02 -0.06 0.22 -0.04 2.12 2.26 3da7C1 VAL 51 HG13 0.01 -0.03 -0.14 -0.04 0.97 0.77 3da7C1 VAL 51 HG23 0.02 0.03 -0.12 -0.04 0.95 0.84 3da7C1 LEU 52 H 0.03 0.82 0.28 -0.55 8.37 8.95 3da7C1 LEU 52 HA -0.05 0.25 1.02 -0.75 4.35 4.83 3da7C1 LEU 52 HB2 -0.12 0.04 0.01 -0.04 1.64 1.52 3da7C1 LEU 52 HB3 -0.10 -0.03 0.20 -0.04 1.64 1.67 3da7C1 LEU 52 HG -0.09 -0.07 -0.32 -0.04 1.64 1.12 3da7C1 LEU 52 HD13 -0.30 0.04 -0.14 -0.04 0.93 0.49 3da7C1 LEU 52 HD23 -0.98 -0.02 -0.08 -0.04 0.89 -0.23 3da7C1 GLU 53 H -0.02 0.92 0.31 -0.55 8.60 9.26 3da7C1 GLU 53 HA 0.04 0.11 0.96 -0.75 4.29 4.65 3da7C1 GLU 53 HB2 0.01 0.04 -0.03 -0.04 2.09 2.07 3da7C1 GLU 53 HB3 0.00 0.01 0.20 -0.04 1.99 2.17 3da7C1 GLU 53 HG2 0.05 -0.10 -0.20 -0.04 2.34 2.05 3da7C1 GLU 53 HG3 0.03 -0.01 -0.05 -0.04 2.34 2.27 3da7C1 TRP 54 H 0.19 0.88 0.28 -0.55 7.97 8.78 3da7C1 TRP 54 HA -0.01 0.14 0.95 -0.75 4.62 4.94 3da7C1 TRP 54 HB2 -0.10 0.04 -0.04 -0.04 3.23 3.09 3da7C1 TRP 54 HB3 -0.05 -0.05 0.26 -0.04 3.23 3.35 3da7C1 TRP 54 HD1 0.12 0.16 -0.48 -0.04 7.22 6.98 3da7C1 TRP 54 HE1 0.07 -0.00 -0.10 -0.04 10.20 10.13 3da7C1 TRP 54 HE3 -0.17 0.04 -0.09 -0.04 7.59 7.34 3da7C1 TRP 54 HZ2 0.06 -0.04 -0.07 -0.04 7.44 7.35 3da7C1 TRP 54 HZ3 0.06 -0.00 -0.16 -0.04 7.13 6.99 3da7C1 TRP 54 HH2 0.13 -0.00 0.02 -0.04 7.19 7.30 3da7C1 ARG 55 H 0.17 0.73 0.31 -0.55 8.46 9.12 3da7C1 ARG 55 HA 0.15 0.02 0.56 -0.75 4.34 4.32 3da7C1 ARG 55 HB2 0.09 -0.07 0.22 -0.04 1.90 2.09 3da7C1 ARG 55 HB3 0.08 0.03 0.10 -0.04 1.80 1.97 3da7C1 ARG 55 HG2 0.07 -0.01 -0.05 -0.04 1.67 1.64 3da7C1 ARG 55 HG3 0.06 0.10 -0.03 -0.04 1.67 1.76 3da7C1 ARG 55 HD2 0.03 -0.04 -0.03 -0.04 3.22 3.14 3da7C1 ARG 55 HD3 0.04 0.01 -0.01 -0.04 3.22 3.22 3da7C1 GLN 56 H 0.12 0.66 0.21 -0.55 8.47 8.91 3da7C1 GLN 56 HA 0.08 0.08 0.36 -0.75 4.36 4.13 3da7C1 GLN 56 HB2 0.11 -0.08 -0.03 -0.04 2.15 2.12 3da7C1 GLN 56 HB3 0.06 -0.01 0.13 -0.04 2.02 2.16 3da7C1 GLN 56 HG2 0.07 0.00 -0.09 -0.04 2.40 2.33 3da7C1 GLN 56 HG3 0.05 0.02 -0.04 -0.04 2.39 2.38 3da7C1 GLN 56 HE21 0.03 0.05 0.03 -0.04 6.97 7.04 3da7C1 GLN 56 HE22 0.04 0.01 0.03 -0.04 7.69 7.73 3da7C1 PHE 57 H 0.19 0.08 -0.11 -0.55 8.34 7.95 3da7C1 PHE 57 HA -0.16 0.14 0.15 -0.75 4.62 3.99 3da7C1 PHE 57 HB2 -0.48 0.19 0.02 -0.04 3.15 2.84 3da7C1 PHE 57 HB3 -0.22 -0.07 0.02 -0.04 3.06 2.76 3da7C1 PHE 57 HD2 -1.51 0.00 -0.12 -0.04 7.28 5.61 3da7C1 PHE 57 HE2 -0.70 0.04 -0.14 -0.04 7.38 6.54 3da7C1 PHE 57 HZ -0.31 0.01 -0.13 -0.04 7.32 6.85 3da7C1 GLU 58 H -0.00 0.08 -0.14 -0.55 8.60 7.99 3da7C1 GLU 58 HA -0.37 0.10 0.47 -0.75 4.29 3.74 3da7C1 GLU 58 HB2 -0.03 -0.02 0.03 -0.04 2.09 2.03 3da7C1 GLU 58 HB3 -0.07 0.07 -0.01 -0.04 1.99 1.94 3da7C1 GLU 58 HG2 0.06 -0.06 0.02 -0.04 2.34 2.32 3da7C1 GLU 58 HG3 0.01 0.08 0.01 -0.04 2.34 2.40 3da7C1 GLN 59 H -0.04 0.11 -0.33 -0.55 8.47 7.67 3da7C1 GLN 59 HA -0.04 0.07 0.41 -0.75 4.36 4.04 3da7C1 GLN 59 HB2 0.02 0.08 -0.03 -0.04 2.15 2.19 3da7C1 GLN 59 HB3 0.01 0.07 0.03 -0.04 2.02 2.09 3da7C1 GLN 59 HG2 -0.01 -0.01 -0.03 -0.04 2.40 2.30 3da7C1 GLN 59 HG3 0.01 -0.07 0.01 -0.04 2.39 2.30 3da7C1 GLN 59 HE21 0.00 0.05 0.01 -0.04 6.97 6.99 3da7C1 GLN 59 HE22 -0.00 -0.02 0.03 -0.04 7.69 7.65 3da7C1 SER 60 H -0.08 0.25 -0.48 -0.55 8.46 7.61 3da7C1 SER 60 HA 0.06 0.22 0.39 -0.75 4.49 4.40 3da7C1 SER 60 HB2 0.32 -0.07 0.07 -0.04 3.95 4.23 3da7C1 SER 60 HB3 0.33 0.01 0.10 -0.04 3.93 4.33 3da7C1 LYS 61 H -0.24 0.39 -0.40 -0.55 8.42 7.62 3da7C1 LYS 61 HA -0.11 -0.12 0.41 -0.75 4.32 3.74 3da7C1 LYS 61 HB2 -0.22 0.19 0.13 -0.04 1.87 1.93 3da7C1 LYS 61 HB3 -0.15 -0.04 0.02 -0.04 1.79 1.57 3da7C1 LYS 61 HG2 -0.53 -0.14 -0.10 -0.04 1.46 0.65 3da7C1 LYS 61 HG3 -0.88 0.21 0.04 -0.04 1.46 0.78 3da7C1 LYS 61 HD2 -0.16 -0.04 -0.03 -0.04 1.69 1.42 3da7C1 LYS 61 HD3 -0.30 0.00 -0.09 -0.04 1.68 1.25 3da7C1 LYS 61 HE2 -0.33 -0.01 -0.01 -0.04 2.99 2.60 3da7C1 LYS 61 HE3 -0.15 0.02 0.00 -0.04 2.99 2.83 3da7C1 GLN 62 H -0.07 0.31 -0.09 -0.55 8.47 8.08 3da7C1 GLN 62 HA -0.02 0.04 0.62 -0.75 4.36 4.25 3da7C1 GLN 62 HB2 -0.02 0.12 0.04 -0.04 2.15 2.25 3da7C1 GLN 62 HB3 -0.02 0.02 0.09 -0.04 2.02 2.07 3da7C1 GLN 62 HG2 -0.04 -0.04 0.03 -0.04 2.40 2.30 3da7C1 GLN 62 HG3 -0.06 0.07 0.12 -0.04 2.39 2.48 3da7C1 GLN 62 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.90 3da7C1 GLN 62 HE22 -0.04 0.01 -0.01 -0.04 7.69 7.60 3da7C1 LEU 63 H -0.01 0.35 -0.18 -0.55 8.37 7.99 3da7C1 LEU 63 HA 0.01 0.11 0.39 -0.75 4.35 4.10 3da7C1 LEU 63 HB2 0.03 -0.02 0.04 -0.04 1.64 1.64 3da7C1 LEU 63 HB3 0.02 0.18 0.04 -0.04 1.64 1.83 3da7C1 LEU 63 HG 0.00 -0.06 0.10 -0.04 1.64 1.64 3da7C1 LEU 63 HD13 0.02 0.02 -0.03 -0.04 0.93 0.91 3da7C1 LEU 63 HD23 0.01 0.00 0.04 -0.04 0.89 0.89 3da7C1 THR 64 H 0.01 0.10 -0.95 -0.55 8.28 6.90 3da7C1 THR 64 HA 0.04 0.15 0.82 -0.75 4.39 4.64 3da7C1 THR 64 HB 0.07 -0.12 0.05 -0.04 4.32 4.27 3da7C1 THR 64 HG23 0.08 0.03 -0.37 -0.04 1.22 0.92 3da7C1 GLU 65 H 0.01 0.46 -0.11 -0.55 8.60 8.42 3da7C1 GLU 65 HA 0.01 0.10 0.39 -0.75 4.29 4.04 3da7C1 ASN 66 H -0.00 0.50 0.07 -0.55 8.53 8.56 3da7C1 ASN 66 HA -0.01 -0.01 0.33 -0.75 4.76 4.31 3da7C1 GLY 67 H 0.04 0.28 -0.57 -0.55 8.43 7.63 3da7C1 GLY 67 HA2 0.07 0.11 0.49 -0.51 4.01 4.18 3da7C1 GLY 67 HA3 0.08 0.14 0.27 -0.51 4.01 3.98 3da7C1 ALA 68 H 0.07 0.15 -0.13 -0.55 8.40 7.94 3da7C1 ALA 68 HA 0.37 0.08 0.40 -0.75 4.34 4.44 3da7C1 ALA 68 HB3 0.07 0.06 -0.14 -0.04 1.41 1.36 3da7C1 GLU 69 H 0.05 0.18 -0.32 -0.55 8.60 7.95 3da7C1 GLU 69 HA 0.11 0.08 0.38 -0.75 4.29 4.11 3da7C1 GLU 69 HB2 0.02 -0.02 0.04 -0.04 2.09 2.09 3da7C1 GLU 69 HB3 0.05 0.12 0.02 -0.04 1.99 2.14 3da7C1 GLU 69 HG2 0.04 0.04 -0.02 -0.04 2.34 2.36 3da7C1 GLU 69 HG3 0.05 0.02 -0.11 -0.04 2.34 2.26 3da7C1 SER 70 H 0.11 0.21 -0.26 -0.55 8.46 7.97 3da7C1 SER 70 HA 0.10 0.08 0.43 -0.75 4.49 4.35 3da7C1 SER 70 HB2 0.13 0.12 0.11 -0.04 3.95 4.27 3da7C1 SER 70 HB3 0.10 -0.03 0.03 -0.04 3.93 3.99 3da7C1 VAL 71 H 0.23 0.39 -0.18 -0.55 8.24 8.13 3da7C1 VAL 71 HA 0.28 0.02 0.39 -0.75 4.13 4.07 3da7C1 VAL 71 HB 0.50 0.11 0.11 -0.04 2.12 2.80 3da7C1 VAL 71 HG13 0.43 -0.00 -0.21 -0.04 0.97 1.15 3da7C1 VAL 71 HG23 0.07 0.02 -0.03 -0.04 0.95 0.98 3da7C1 LEU 72 H 0.37 0.53 -0.16 -0.55 8.37 8.57 3da7C1 LEU 72 HA 0.49 0.02 0.45 -0.75 4.35 4.56 3da7C1 LEU 72 HB2 -0.08 -0.01 0.06 -0.04 1.64 1.56 3da7C1 LEU 72 HB3 0.09 0.10 0.12 -0.04 1.64 1.92 3da7C1 LEU 72 HG 0.00 0.03 -0.27 -0.04 1.64 1.36 3da7C1 LEU 72 HD13 -0.08 -0.02 -0.01 -0.04 0.93 0.78 3da7C1 LEU 72 HD23 -0.42 -0.01 -0.06 -0.04 0.89 0.35 3da7C1 GLN 73 H 0.18 0.45 -0.31 -0.55 8.47 8.24 3da7C1 GLN 73 HA 0.11 0.01 0.37 -0.75 4.36 4.09 3da7C1 GLN 73 HB2 0.10 0.15 0.24 -0.04 2.15 2.60 3da7C1 GLN 73 HB3 0.09 0.04 0.04 -0.04 2.02 2.15 3da7C1 GLN 73 HG2 0.04 -0.01 -0.00 -0.04 2.40 2.38 3da7C1 GLN 73 HG3 0.05 -0.02 0.04 -0.04 2.39 2.42 3da7C1 GLN 73 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 3da7C1 GLN 73 HE22 0.01 0.01 -0.02 -0.04 7.69 7.64 3da7C1 VAL 74 H 0.21 0.39 -0.27 -0.55 8.24 8.03 3da7C1 VAL 74 HA 0.19 0.03 0.39 -0.75 4.13 3.98 3da7C1 VAL 74 HB 0.14 0.17 0.11 -0.04 2.12 2.50 3da7C1 VAL 74 HG13 0.25 -0.02 -0.17 -0.04 0.97 1.00 3da7C1 VAL 74 HG23 0.15 0.05 0.06 -0.04 0.95 1.17 3da7C1 PHE 75 H 0.43 0.35 -0.19 -0.55 8.34 8.37 3da7C1 PHE 75 HA 0.18 0.05 0.42 -0.75 4.62 4.52 3da7C1 PHE 75 HB2 0.18 0.09 0.14 -0.04 3.15 3.52 3da7C1 PHE 75 HB3 0.14 -0.01 -0.07 -0.04 3.06 3.07 3da7C1 PHE 75 HD2 0.19 0.16 -0.04 -0.04 7.28 7.55 3da7C1 PHE 75 HE2 0.09 -0.01 -0.11 -0.04 7.38 7.31 3da7C1 PHE 75 HZ 0.01 -0.01 -0.10 -0.04 7.32 7.19 3da7C1 ARG 76 H 0.26 0.59 -0.11 -0.55 8.46 8.65 3da7C1 ARG 76 HA 0.13 0.02 0.41 -0.75 4.34 4.15 3da7C1 ARG 76 HB2 0.11 0.16 0.19 -0.04 1.90 2.32 3da7C1 ARG 76 HB3 0.07 -0.03 0.01 -0.04 1.80 1.81 3da7C1 ARG 76 HG2 0.11 0.02 0.04 -0.04 1.67 1.80 3da7C1 ARG 76 HG3 0.06 -0.06 -0.07 -0.04 1.67 1.55 3da7C1 ARG 76 HD2 0.04 0.02 0.03 -0.04 3.22 3.27 3da7C1 ARG 76 HD3 -0.00 -0.05 -0.02 -0.04 3.22 3.11 3da7C1 GLU 77 H 0.18 0.56 -0.18 -0.55 8.60 8.62 3da7C1 GLU 77 HA 0.13 0.01 0.36 -0.75 4.29 4.03 3da7C1 GLU 77 HB2 0.06 0.05 0.10 -0.04 2.09 2.25 3da7C1 GLU 77 HB3 0.23 0.07 0.12 -0.04 1.99 2.36 3da7C1 GLU 77 HG2 -0.02 0.02 -0.12 -0.04 2.34 2.19 3da7C1 GLU 77 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.29 3da7C1 ALA 78 H 0.34 0.60 -0.08 -0.55 8.40 8.71 3da7C1 ALA 78 HA 0.14 0.04 0.51 -0.75 4.34 4.28 3da7C1 ALA 78 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 3da7C1 LYS 79 H 0.13 0.59 -0.13 -0.55 8.42 8.46 3da7C1 LYS 79 HA -0.03 0.24 0.59 -0.75 4.32 4.36 3da7C1 LYS 79 HB2 0.08 -0.04 0.15 -0.04 1.87 2.02 3da7C1 LYS 79 HB3 0.08 0.14 0.22 -0.04 1.79 2.19 3da7C1 LYS 79 HG2 0.02 -0.04 -0.11 -0.04 1.46 1.30 3da7C1 LYS 79 HG3 0.01 0.04 0.18 -0.04 1.46 1.65 3da7C1 LYS 79 HD2 0.05 -0.01 0.03 -0.04 1.69 1.72 3da7C1 LYS 79 HD3 0.05 -0.06 0.03 -0.04 1.68 1.65 3da7C1 LYS 79 HE2 0.02 -0.11 0.07 -0.04 2.99 2.92 3da7C1 LYS 79 HE3 0.02 -0.04 0.03 -0.04 2.99 2.96 3da7C1 ALA 80 H 0.10 0.40 -0.22 -0.55 8.40 8.13 3da7C1 ALA 80 HA 0.04 0.02 0.53 -0.75 4.34 4.18 3da7C1 ALA 80 HB3 0.07 0.01 0.11 -0.04 1.41 1.56 3da7C1 GLU 81 H 0.11 0.35 -0.36 -0.55 8.60 8.15 3da7C1 GLU 81 HA 0.08 0.08 0.67 -0.75 4.29 4.36 3da7C1 GLU 81 HB2 0.12 0.09 0.15 -0.04 2.09 2.41 3da7C1 GLU 81 HB3 0.11 -0.05 0.17 -0.04 1.99 2.18 3da7C1 GLU 81 HG2 0.20 -0.04 -0.06 -0.04 2.34 2.40 3da7C1 GLU 81 HG3 0.57 0.08 0.03 -0.04 2.34 2.98 3da7C1 GLY 82 H -0.01 0.33 -0.51 -0.55 8.43 7.70 3da7C1 GLY 82 HA2 -0.04 0.00 0.21 -0.51 4.01 3.68 3da7C1 GLY 82 HA3 -0.03 0.11 0.67 -0.51 4.01 4.24 3da7C1 CYS 83 H -0.13 0.38 0.01 -0.55 8.50 8.21 3da7C1 CYS 83 HA -0.50 0.09 0.68 -0.75 4.58 4.09 3da7C1 CYS 83 HB2 -0.30 -0.09 -0.26 -0.04 2.97 2.28 3da7C1 CYS 83 HB3 -1.35 -0.00 -0.13 -0.04 2.97 1.44 3da7C1 ASP 84 H -0.48 0.16 0.10 -0.55 8.40 7.63 3da7C1 ASP 84 HA -0.10 0.12 0.41 -0.75 4.63 4.32 3da7C1 ASP 84 HB2 -0.06 0.08 0.12 -0.04 2.71 2.81 3da7C1 ASP 84 HB3 0.00 -0.09 0.26 -0.04 2.70 2.83 3da7C1 ILE 85 H -0.05 0.49 0.28 -0.55 8.25 8.42 3da7C1 ILE 85 HA 0.14 0.23 0.98 -0.75 4.18 4.77 3da7C1 ILE 85 HB 0.10 -0.01 0.03 -0.04 1.89 1.96 3da7C1 ILE 85 HG12 0.37 0.03 -0.27 -0.04 1.49 1.58 3da7C1 ILE 85 HG13 -0.15 0.03 -0.50 -0.04 1.21 0.55 3da7C1 ILE 85 HG23 0.24 -0.03 -0.25 -0.04 0.93 0.85 3da7C1 ILE 85 HD13 0.20 -0.01 -0.10 -0.04 0.88 0.93 3da7C1 THR 86 H 0.07 0.84 0.42 -0.55 8.28 9.07 3da7C1 THR 86 HA 0.03 0.12 0.86 -0.75 4.39 4.65 3da7C1 THR 86 HB 0.03 -0.01 0.26 -0.04 4.32 4.56 3da7C1 THR 86 HG23 0.01 -0.02 -0.13 -0.04 1.22 1.05 3da7C1 ILE 87 H 0.02 0.24 0.11 -0.55 8.25 8.06 3da7C1 ILE 87 HA -0.00 0.20 1.01 -0.75 4.18 4.64 3da7C1 ILE 87 HB -0.01 -0.00 0.09 -0.04 1.89 1.92 3da7C1 ILE 87 HG12 0.06 0.01 -0.19 -0.04 1.49 1.34 3da7C1 ILE 87 HG13 0.07 0.05 -0.30 -0.04 1.21 0.99 3da7C1 ILE 87 HG23 -0.06 -0.03 -0.14 -0.04 0.93 0.67 3da7C1 ILE 87 HD13 0.11 0.01 -0.18 -0.04 0.88 0.78 3da7C1 ILE 88 H 0.00 0.98 0.37 -0.55 8.25 9.05 3da7C1 ILE 88 HA -0.02 0.19 0.98 -0.75 4.18 4.57 3da7C1 ILE 88 HB 0.02 -0.09 0.19 -0.04 1.89 1.97 3da7C1 ILE 88 HG12 0.00 0.08 -0.19 -0.04 1.49 1.34 3da7C1 ILE 88 HG13 0.01 0.02 -0.42 -0.04 1.21 0.78 3da7C1 ILE 88 HG23 0.01 -0.02 -0.18 -0.04 0.93 0.70 3da7C1 ILE 88 HD13 0.01 0.00 -0.12 -0.04 0.88 0.73 3da7C1 LEU 89 H -0.08 0.27 0.03 -0.55 8.37 8.05 3da7C1 LEU 89 HA -0.09 0.22 1.01 -0.75 4.35 4.73 3da7C1 LEU 89 HB2 -0.22 0.05 0.19 -0.04 1.64 1.62 3da7C1 LEU 89 HB3 -0.44 -0.07 0.07 -0.04 1.64 1.15 3da7C1 LEU 89 HG -0.27 0.03 -0.17 -0.04 1.64 1.18 3da7C1 LEU 89 HD13 -0.66 0.01 -0.04 -0.04 0.93 0.20 3da7C1 LEU 89 HD23 -0.71 0.02 -0.12 -0.04 0.89 0.04 3da7C1 SER 90 H 0.07 0.47 -0.05 -0.55 8.46 8.41 3da7C1 SER 90 HA 0.02 0.30 0.73 -0.75 4.49 4.78 3da7C1 SER 90 HB2 0.05 -0.03 0.08 -0.04 3.95 4.00 3da7C1 SER 90 HB3 0.03 0.11 -0.04 -0.04 3.93 3.98