============================================================================= 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. TYR 5 0.840 16.401 19.429 41.684 -99.200 -91.000 TYR 14 0.840 14.503 8.201 41.350 -99.200 -91.000 PHE 18 1.000 21.305 10.793 27.062 -99.200 -91.000 TYR 21 0.840 15.845 7.866 33.828 -99.200 -91.000 HIS 23 0.900 8.057 14.691 29.649 -99.200 -91.000 TRP 38 1.040 23.108 17.529 31.972 -99.200 -91.000 TRP6 38 1.020 23.797 18.407 29.889 -99.200 -91.000 TRP 39 1.040 25.644 22.469 34.795 -99.200 -91.000 TRP6 39 1.020 27.305 20.802 34.616 -99.200 -91.000 TYR 42 0.840 20.109 17.903 46.031 -99.200 -91.000 TRP 47 1.040 12.690 20.717 38.758 -99.200 -91.000 TRP6 47 1.020 10.918 21.356 37.328 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dq7B1 GLY 1 HA2 -0.06 -0.02 -0.07 -0.51 4.01 3.35 1dq7B1 GLY 1 HA3 -0.03 -0.08 0.14 -0.51 4.01 3.52 1dq7B1 GLU 2 H -0.08 0.68 0.19 -0.55 8.60 8.84 1dq7B1 GLU 2 HA -0.04 0.14 0.92 -0.75 4.29 4.55 1dq7B1 GLU 2 HB2 -0.06 -0.03 0.09 -0.04 2.09 2.05 1dq7B1 GLU 2 HB3 -0.04 0.02 -0.05 -0.04 1.99 1.87 1dq7B1 GLU 2 HG2 -0.08 0.34 -0.10 -0.04 2.34 2.47 1dq7B1 GLU 2 HG3 -0.11 -0.12 -0.28 -0.04 2.34 1.79 1dq7B1 ASP 3 H -0.06 0.21 0.20 -0.55 8.40 8.20 1dq7B1 ASP 3 HA -0.37 0.18 0.96 -0.75 4.63 4.65 1dq7B1 ASP 3 HB2 0.07 0.00 0.11 -0.04 2.71 2.84 1dq7B1 ASP 3 HB3 0.20 0.03 0.08 -0.04 2.70 2.97 1dq7B1 GLY 4 H -1.08 0.53 0.32 -0.55 8.43 7.66 1dq7B1 GLY 4 HA2 -0.22 0.00 0.32 -0.51 4.01 3.60 1dq7B1 GLY 4 HA3 -0.20 0.22 0.73 -0.51 4.01 4.25 1dq7B1 TYR 5 H -0.06 0.20 0.16 -0.55 8.29 8.04 1dq7B1 TYR 5 HA -0.03 0.19 0.96 -0.75 4.56 4.92 1dq7B1 TYR 5 HB2 -0.05 -0.07 0.22 -0.04 3.06 3.12 1dq7B1 TYR 5 HB3 0.02 0.09 0.08 -0.04 2.98 3.12 1dq7B1 TYR 5 HD2 0.22 0.16 -0.12 -0.04 7.15 7.37 1dq7B1 TYR 5 HE2 0.28 -0.00 -0.06 -0.04 6.85 7.03 1dq7B1 ILE 6 H -0.07 0.10 0.13 -0.55 8.25 7.86 1dq7B1 ILE 6 HA -0.06 0.23 0.38 -0.75 4.18 3.98 1dq7B1 ILE 6 HB -0.17 -0.01 0.02 -0.04 1.89 1.68 1dq7B1 ILE 6 HG12 -0.10 -0.03 -0.27 -0.04 1.49 1.04 1dq7B1 ILE 6 HG13 -0.08 0.22 0.04 -0.04 1.21 1.34 1dq7B1 ILE 6 HG23 -0.15 -0.03 -0.08 -0.04 0.93 0.62 1dq7B1 ILE 6 HD13 -0.23 -0.02 -0.11 -0.04 0.88 0.49 1dq7B1 ALA 7 H 0.03 0.66 0.14 -0.55 8.40 8.68 1dq7B1 ALA 7 HA 0.19 0.23 0.78 -0.75 4.34 4.79 1dq7B1 ALA 7 HB3 0.01 -0.06 -0.39 -0.04 1.41 0.92 1dq7B1 ASP 8 H 0.03 0.38 0.20 -0.55 8.40 8.47 1dq7B1 ASP 8 HA 0.13 0.22 0.62 -0.75 4.63 4.85 1dq7B1 ASP 8 HB2 0.03 -0.05 0.19 -0.04 2.71 2.84 1dq7B1 ASP 8 HB3 -0.01 0.10 0.08 -0.04 2.70 2.83 1dq7B1 GLY 9 H 0.02 0.16 0.15 -0.55 8.43 8.22 1dq7B1 GLY 9 HA2 0.01 0.19 0.39 -0.51 4.01 4.08 1dq7B1 GLY 9 HA3 0.01 0.05 0.36 -0.51 4.01 3.92 1dq7B1 ASP 10 H -0.01 -0.02 -0.42 -0.55 8.40 7.40 1dq7B1 ASP 10 HA -0.00 0.30 0.80 -0.75 4.63 4.97 1dq7B1 ASP 10 HB2 -0.02 -0.02 0.02 -0.04 2.71 2.65 1dq7B1 ASP 10 HB3 -0.01 -0.21 0.18 -0.04 2.70 2.62 1dq7B1 ASN 11 H -0.00 0.41 -0.40 -0.55 8.53 7.99 1dq7B1 ASN 11 HA -0.01 0.09 0.17 -0.75 4.76 4.25 1dq7B1 ASN 11 HB2 -0.00 -0.03 -0.23 -0.04 2.88 2.57 1dq7B1 ASN 11 HB3 -0.00 0.30 0.26 -0.04 2.79 3.30 1dq7B1 ASN 11 HD21 0.02 0.22 -0.26 -0.04 7.03 6.97 1dq7B1 ASN 11 HD22 0.01 0.29 -0.24 -0.04 7.74 7.76 1dq7B1 CYS 12 H -0.04 -0.04 -0.15 -0.55 8.50 7.72 1dq7B1 CYS 12 HA -0.06 0.21 0.90 -0.75 4.58 4.87 1dq7B1 CYS 12 HB2 -0.12 -0.10 0.02 -0.04 2.97 2.73 1dq7B1 CYS 12 HB3 -0.10 0.13 0.02 -0.04 2.97 2.98 1dq7B1 THR 13 H -0.09 0.12 0.10 -0.55 8.28 7.86 1dq7B1 THR 13 HA 0.09 0.35 0.64 -0.75 4.39 4.71 1dq7B1 THR 13 HB 0.04 -0.04 0.09 -0.04 4.32 4.36 1dq7B1 THR 13 HG23 -0.32 0.03 -0.08 -0.04 1.22 0.81 1dq7B1 TYR 14 H 0.31 0.19 0.16 -0.55 8.29 8.39 1dq7B1 TYR 14 HA 0.07 0.17 0.94 -0.75 4.56 4.98 1dq7B1 TYR 14 HB2 0.08 -0.10 0.11 -0.04 3.06 3.12 1dq7B1 TYR 14 HB3 0.17 0.07 -0.06 -0.04 2.98 3.12 1dq7B1 TYR 14 HD2 0.07 0.06 -0.09 -0.04 7.15 7.15 1dq7B1 TYR 14 HE2 0.02 -0.01 -0.27 -0.04 6.85 6.54 1dq7B1 ILE 15 H 0.08 0.13 0.14 -0.55 8.25 8.06 1dq7B1 ILE 15 HA 0.10 0.31 0.58 -0.75 4.18 4.41 1dq7B1 ILE 15 HB 0.04 -0.07 0.15 -0.04 1.89 1.98 1dq7B1 ILE 15 HG12 0.01 -0.02 0.05 -0.04 1.49 1.49 1dq7B1 ILE 15 HG13 0.04 0.08 0.03 -0.04 1.21 1.31 1dq7B1 ILE 15 HG23 0.02 -0.00 -0.05 -0.04 0.93 0.85 1dq7B1 ILE 15 HD13 0.00 -0.03 0.02 -0.04 0.88 0.83 1dq7B1 CYS 16 H 0.12 0.72 0.29 -0.55 8.50 9.08 1dq7B1 CYS 16 HA 0.13 0.14 0.72 -0.75 4.58 4.82 1dq7B1 CYS 16 HB2 0.33 -0.21 -0.02 -0.04 2.97 3.03 1dq7B1 CYS 16 HB3 0.38 0.07 -0.29 -0.04 2.97 3.09 1dq7B1 THR 17 H 0.18 -0.07 0.12 -0.55 8.28 7.96 1dq7B1 THR 17 HA 0.03 0.22 0.70 -0.75 4.39 4.59 1dq7B1 THR 17 HB -0.14 -0.09 0.06 -0.04 4.32 4.11 1dq7B1 THR 17 HG23 -0.79 0.00 -0.06 -0.04 1.22 0.33 1dq7B1 PHE 18 H 0.33 0.05 0.20 -0.55 8.34 8.36 1dq7B1 PHE 18 HA 0.15 0.30 1.00 -0.75 4.62 5.32 1dq7B1 PHE 18 HB2 0.12 -0.07 0.10 -0.04 3.15 3.27 1dq7B1 PHE 18 HB3 0.09 -0.02 0.10 -0.04 3.06 3.19 1dq7B1 PHE 18 HD2 0.08 -0.03 0.04 -0.04 7.28 7.33 1dq7B1 PHE 18 HE2 0.05 0.05 -0.02 -0.04 7.38 7.42 1dq7B1 PHE 18 HZ 0.03 0.05 -0.02 -0.04 7.32 7.34 1dq7B1 ASN 19 H 0.15 0.28 0.22 -0.55 8.53 8.63 1dq7B1 ASN 19 HA 0.09 -0.09 0.45 -0.75 4.76 4.45 1dq7B1 ASN 19 HB2 0.03 0.01 0.19 -0.04 2.88 3.08 1dq7B1 ASN 19 HB3 0.01 0.15 0.09 -0.04 2.79 3.01 1dq7B1 ASN 19 HD21 -0.20 0.08 0.09 -0.04 7.03 6.96 1dq7B1 ASN 19 HD22 -0.06 0.01 0.11 -0.04 7.74 7.76 1dq7B1 ASN 20 H 0.15 0.10 -0.09 -0.55 8.53 8.14 1dq7B1 ASN 20 HA 0.08 0.12 0.34 -0.75 4.76 4.55 1dq7B1 ASN 20 HB2 0.06 0.00 0.10 -0.04 2.88 3.01 1dq7B1 ASN 20 HB3 0.09 -0.01 -0.01 -0.04 2.79 2.82 1dq7B1 ASN 20 HD21 0.01 0.05 0.00 -0.04 7.03 7.06 1dq7B1 ASN 20 HD22 0.01 -0.02 0.02 -0.04 7.74 7.72 1dq7B1 TYR 21 H 0.31 0.11 -0.34 -0.55 8.29 7.81 1dq7B1 TYR 21 HA 0.06 0.11 0.46 -0.75 4.56 4.44 1dq7B1 TYR 21 HB2 0.11 0.00 0.08 -0.04 3.06 3.22 1dq7B1 TYR 21 HB3 0.16 0.03 0.14 -0.04 2.98 3.27 1dq7B1 TYR 21 HD2 0.09 -0.05 -0.03 -0.04 7.15 7.12 1dq7B1 TYR 21 HE2 0.10 0.08 -0.07 -0.04 6.85 6.92 1dq7B1 CYS 22 H 0.16 0.27 -0.13 -0.55 8.50 8.25 1dq7B1 CYS 22 HA -0.29 0.07 0.33 -0.75 4.58 3.94 1dq7B1 CYS 22 HB2 0.10 0.02 -0.16 -0.04 2.97 2.90 1dq7B1 CYS 22 HB3 0.05 0.01 -0.11 -0.04 2.97 2.88 1dq7B1 HIS 23 H 0.12 0.53 -0.30 -0.55 8.41 8.22 1dq7B1 HIS 23 HA -0.04 -0.04 0.34 -0.75 4.63 4.14 1dq7B1 HIS 23 HB2 0.01 0.10 0.06 -0.04 3.26 3.39 1dq7B1 HIS 23 HB3 -0.00 0.09 0.06 -0.04 3.20 3.30 1dq7B1 HIS 23 HD2 -0.01 0.01 -0.09 -0.04 6.97 6.84 1dq7B1 HIS 23 HE1 0.00 0.05 0.15 -0.04 7.75 7.91 1dq7B1 ALA 24 H 0.00 0.36 -0.23 -0.55 8.40 7.99 1dq7B1 ALA 24 HA -0.09 0.07 0.43 -0.75 4.34 4.00 1dq7B1 ALA 24 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 1dq7B1 LEU 25 H -0.30 0.52 -0.08 -0.55 8.37 7.96 1dq7B1 LEU 25 HA -0.22 0.02 0.30 -0.75 4.35 3.69 1dq7B1 LEU 25 HB2 -0.60 -0.02 0.05 -0.04 1.64 1.03 1dq7B1 LEU 25 HB3 -0.42 0.01 0.10 -0.04 1.64 1.29 1dq7B1 LEU 25 HG -0.40 0.05 -0.32 -0.04 1.64 0.93 1dq7B1 LEU 25 HD13 -0.32 -0.00 -0.04 -0.04 0.93 0.52 1dq7B1 LEU 25 HD23 -0.70 -0.02 -0.09 -0.04 0.89 0.03 1dq7B1 CYS 26 H -0.22 0.64 -0.23 -0.55 8.50 8.14 1dq7B1 CYS 26 HA -0.21 0.03 0.30 -0.75 4.58 3.94 1dq7B1 CYS 26 HB2 -0.21 0.02 -0.11 -0.04 2.97 2.64 1dq7B1 CYS 26 HB3 -0.21 -0.01 -0.13 -0.04 2.97 2.57 1dq7B1 THR 27 H -0.26 0.55 -0.19 -0.55 8.28 7.83 1dq7B1 THR 27 HA -0.17 0.20 0.34 -0.75 4.39 4.01 1dq7B1 THR 27 HB -0.14 -0.07 0.06 -0.04 4.32 4.12 1dq7B1 THR 27 HG23 -0.39 0.02 -0.02 -0.04 1.22 0.79 1dq7B1 ASP 28 H -0.14 0.55 -0.40 -0.55 8.40 7.86 1dq7B1 ASP 28 HA -0.08 0.01 0.51 -0.75 4.63 4.32 1dq7B1 ASP 28 HB2 -0.11 0.17 0.09 -0.04 2.71 2.82 1dq7B1 ASP 28 HB3 -0.07 -0.08 0.09 -0.04 2.70 2.60 1dq7B1 LYS 29 H -0.13 0.49 -0.56 -0.55 8.42 7.67 1dq7B1 LYS 29 HA -0.08 0.12 0.83 -0.75 4.32 4.44 1dq7B1 LYS 29 HB2 -0.14 0.12 0.15 -0.04 1.87 1.95 1dq7B1 LYS 29 HB3 -0.10 -0.06 0.19 -0.04 1.79 1.77 1dq7B1 LYS 29 HG2 -0.12 0.01 -0.27 -0.04 1.46 1.03 1dq7B1 LYS 29 HG3 -0.15 -0.07 -0.05 -0.04 1.46 1.14 1dq7B1 LYS 29 HD2 -0.07 -0.02 0.02 -0.04 1.69 1.58 1dq7B1 LYS 29 HD3 -0.07 0.08 0.01 -0.04 1.68 1.67 1dq7B1 LYS 29 HE2 -0.06 -0.01 -0.05 -0.04 2.99 2.82 1dq7B1 LYS 29 HE3 -0.09 -0.03 -0.05 -0.04 2.99 2.78 1dq7B1 LYS 30 H -0.09 0.38 -0.26 -0.55 8.42 7.90 1dq7B1 LYS 30 HA -0.08 0.07 0.36 -0.75 4.32 3.92 1dq7B1 LYS 30 HB2 -0.07 0.15 0.19 -0.04 1.87 2.10 1dq7B1 LYS 30 HB3 -0.06 -0.07 0.20 -0.04 1.79 1.82 1dq7B1 LYS 30 HG2 -0.06 -0.03 -0.54 -0.04 1.46 0.79 1dq7B1 LYS 30 HG3 -0.05 -0.06 -0.08 -0.04 1.46 1.23 1dq7B1 LYS 30 HD2 -0.04 -0.04 0.02 -0.04 1.69 1.58 1dq7B1 LYS 30 HD3 -0.06 0.12 -0.00 -0.04 1.68 1.70 1dq7B1 LYS 30 HE2 -0.04 0.05 -0.06 -0.04 2.99 2.90 1dq7B1 LYS 30 HE3 -0.03 -0.06 -0.03 -0.04 2.99 2.83 1dq7B1 GLY 31 H -0.13 0.25 -0.31 -0.55 8.43 7.69 1dq7B1 GLY 31 HA2 -0.12 0.39 0.61 -0.51 4.01 4.38 1dq7B1 GLY 31 HA3 -0.16 -0.12 0.12 -0.51 4.01 3.35 1dq7B1 ASP 32 H -0.10 0.52 0.30 -0.55 8.40 8.58 1dq7B1 ASP 32 HA -0.06 0.12 0.62 -0.75 4.63 4.55 1dq7B1 ASP 32 HB2 -0.03 -0.00 0.11 -0.04 2.71 2.75 1dq7B1 ASP 32 HB3 0.01 -0.09 -0.01 -0.04 2.70 2.57 1dq7B1 SER 33 H -0.05 0.20 0.19 -0.55 8.46 8.25 1dq7B1 SER 33 HA -0.17 0.22 0.70 -0.75 4.49 4.48 1dq7B1 SER 33 HB2 0.35 -0.05 0.14 -0.04 3.95 4.35 1dq7B1 SER 33 HB3 0.23 0.08 -0.15 -0.04 3.93 4.05 1dq7B1 GLY 34 H 0.60 0.23 0.21 -0.55 8.43 8.93 1dq7B1 GLY 34 HA2 0.15 0.28 0.81 -0.51 4.01 4.74 1dq7B1 GLY 34 HA3 0.05 0.07 0.11 -0.51 4.01 3.74 1dq7B1 ALA 35 H 0.24 0.57 0.32 -0.55 8.40 8.98 1dq7B1 ALA 35 HA 0.09 0.02 0.63 -0.75 4.34 4.33 1dq7B1 ALA 35 HB3 0.06 0.04 -0.09 -0.04 1.41 1.38 1dq7B1 CYS 36 H -0.01 0.08 0.04 -0.55 8.50 8.07 1dq7B1 CYS 36 HA 0.13 0.20 0.62 -0.75 4.58 4.78 1dq7B1 CYS 36 HB2 0.15 -0.02 -0.41 -0.04 2.97 2.64 1dq7B1 CYS 36 HB3 -0.04 0.00 -0.23 -0.04 2.97 2.66 1dq7B1 ASP 37 H 0.15 0.68 0.20 -0.55 8.40 8.88 1dq7B1 ASP 37 HA -0.14 0.03 0.60 -0.75 4.63 4.36 1dq7B1 ASP 37 HB2 0.22 -0.01 -0.01 -0.04 2.71 2.87 1dq7B1 ASP 37 HB3 0.25 0.06 0.12 -0.04 2.70 3.09 1dq7B1 TRP 38 H -0.31 0.16 0.13 -0.55 7.97 7.41 1dq7B1 TRP 38 HA -0.44 0.07 0.40 -0.75 4.62 3.89 1dq7B1 TRP 38 HB2 -1.29 -0.03 0.12 -0.04 3.23 1.99 1dq7B1 TRP 38 HB3 -1.93 0.02 -0.03 -0.04 3.23 1.25 1dq7B1 TRP 38 HD1 -0.29 -0.04 -0.28 -0.04 7.22 6.57 1dq7B1 TRP 38 HE1 -0.25 0.31 0.09 -0.04 10.20 10.31 1dq7B1 TRP 38 HE3 -0.20 -0.00 0.02 -0.04 7.59 7.37 1dq7B1 TRP 38 HZ2 -0.20 -0.00 0.07 -0.04 7.44 7.27 1dq7B1 TRP 38 HZ3 0.04 -0.00 0.02 -0.04 7.13 7.15 1dq7B1 TRP 38 HH2 -0.04 -0.02 0.03 -0.04 7.19 7.12 1dq7B1 TRP 39 H -0.21 0.06 -0.10 -0.55 7.97 7.18 1dq7B1 TRP 39 HA 0.08 0.20 0.84 -0.75 4.62 4.98 1dq7B1 TRP 39 HB2 0.07 -0.02 0.18 -0.04 3.23 3.43 1dq7B1 TRP 39 HB3 0.05 0.04 0.04 -0.04 3.23 3.32 1dq7B1 TRP 39 HD1 0.10 0.01 0.03 -0.04 7.22 7.31 1dq7B1 TRP 39 HE1 0.24 0.01 -0.01 -0.04 10.20 10.40 1dq7B1 TRP 39 HE3 0.04 0.08 -0.05 -0.04 7.59 7.62 1dq7B1 TRP 39 HZ2 0.07 -0.01 -0.02 -0.04 7.44 7.45 1dq7B1 TRP 39 HZ3 -0.05 0.01 -0.03 -0.04 7.13 7.02 1dq7B1 TRP 39 HH2 -0.14 -0.00 -0.02 -0.04 7.19 6.98 1dq7B1 VAL 40 H 0.15 0.38 0.05 -0.55 8.24 8.26 1dq7B1 VAL 40 HA 0.06 0.19 0.86 -0.75 4.13 4.48 1dq7B1 VAL 40 HB 0.02 0.34 -0.01 -0.04 2.12 2.43 1dq7B1 VAL 40 HG13 -0.04 -0.01 -0.12 -0.04 0.97 0.76 1dq7B1 VAL 40 HG23 -0.07 -0.01 -0.09 -0.04 0.95 0.73 1dq7B1 PRO 41 HA -0.16 0.10 0.48 -0.51 4.44 4.35 1dq7B1 PRO 41 HB2 -1.07 0.04 0.02 -0.04 2.28 1.22 1dq7B1 PRO 41 HB3 -0.31 0.04 0.10 -0.04 2.02 1.81 1dq7B1 PRO 41 HG2 -0.21 0.05 0.07 -0.04 2.03 1.90 1dq7B1 PRO 41 HG3 -0.12 0.05 0.06 -0.04 2.03 1.97 1dq7B1 PRO 41 HD2 -0.34 0.09 0.19 -0.04 3.68 3.58 1dq7B1 PRO 41 HD3 -0.05 0.16 0.22 -0.04 3.65 3.94 1dq7B1 TYR 42 H -0.37 0.08 -0.33 -0.55 8.29 7.11 1dq7B1 TYR 42 HA -0.01 0.19 0.66 -0.75 4.56 4.64 1dq7B1 TYR 42 HB2 -0.09 -0.00 -0.12 -0.04 3.06 2.81 1dq7B1 TYR 42 HB3 -0.03 -0.00 0.07 -0.04 2.98 2.97 1dq7B1 TYR 42 HD2 -0.19 0.03 -0.06 -0.04 7.15 6.89 1dq7B1 TYR 42 HE2 -0.04 0.04 -0.05 -0.04 6.85 6.76 1dq7B1 GLY 43 H 0.01 0.42 -0.44 -0.55 8.43 7.87 1dq7B1 GLY 43 HA2 0.06 0.05 0.29 -0.51 4.01 3.90 1dq7B1 GLY 43 HA3 0.05 0.13 0.77 -0.51 4.01 4.45 1dq7B1 VAL 44 H 0.02 0.13 0.13 -0.55 8.24 7.97 1dq7B1 VAL 44 HA 0.04 0.37 0.88 -0.75 4.13 4.67 1dq7B1 VAL 44 HB -0.12 0.05 0.16 -0.04 2.12 2.16 1dq7B1 VAL 44 HG13 -0.03 -0.07 0.26 -0.04 0.97 1.09 1dq7B1 VAL 44 HG23 0.24 -0.06 -0.32 -0.04 0.95 0.77 1dq7B1 VAL 45 H 0.08 0.40 0.11 -0.55 8.24 8.28 1dq7B1 VAL 45 HA 0.15 0.36 1.06 -0.75 4.13 4.96 1dq7B1 VAL 45 HB 0.13 -0.09 0.06 -0.04 2.12 2.17 1dq7B1 VAL 45 HG13 0.07 -0.03 -0.62 -0.04 0.97 0.35 1dq7B1 VAL 45 HG23 -0.07 0.01 -0.19 -0.04 0.95 0.66 1dq7B1 CYS 46 H 0.23 0.32 0.22 -0.55 8.50 8.72 1dq7B1 CYS 46 HA 0.21 0.08 0.70 -0.75 4.58 4.82 1dq7B1 CYS 46 HB2 0.09 0.01 0.12 -0.04 2.97 3.16 1dq7B1 CYS 46 HB3 0.02 0.04 -0.04 -0.04 2.97 2.95 1dq7B1 TRP 47 H 0.31 0.55 0.42 -0.55 7.97 8.70 1dq7B1 TRP 47 HA 0.00 0.17 0.96 -0.75 4.62 5.00 1dq7B1 TRP 47 HB2 0.12 -0.01 -0.05 -0.04 3.23 3.25 1dq7B1 TRP 47 HB3 0.00 -0.04 0.11 -0.04 3.23 3.26 1dq7B1 TRP 47 HD1 -1.27 -0.03 -0.15 -0.04 7.22 5.73 1dq7B1 TRP 47 HE1 -0.28 -0.01 -0.05 -0.04 10.20 9.81 1dq7B1 TRP 47 HE3 -0.04 -0.12 -0.34 -0.04 7.59 7.05 1dq7B1 TRP 47 HZ2 -0.09 -0.03 -0.01 -0.04 7.44 7.27 1dq7B1 TRP 47 HZ3 -0.03 -0.05 -0.27 -0.04 7.13 6.74 1dq7B1 TRP 47 HH2 -0.05 -0.04 -0.08 -0.04 7.19 6.99 1dq7B1 CYS 48 H -0.96 0.89 0.45 -0.55 8.50 8.33 1dq7B1 CYS 48 HA -0.39 0.24 1.23 -0.75 4.58 4.91 1dq7B1 CYS 48 HB2 -0.46 0.02 0.01 -0.04 2.97 2.50 1dq7B1 CYS 48 HB3 -0.35 0.08 0.01 -0.04 2.97 2.67 1dq7B1 GLU 49 H -0.35 0.57 0.29 -0.55 8.60 8.56 1dq7B1 GLU 49 HA -0.58 0.10 0.98 -0.75 4.29 4.05 1dq7B1 GLU 49 HB2 0.32 -0.00 -0.07 -0.04 2.09 2.29 1dq7B1 GLU 49 HB3 0.03 -0.08 0.10 -0.04 1.99 2.00 1dq7B1 GLU 49 HG2 0.01 0.07 -0.27 -0.04 2.34 2.11 1dq7B1 GLU 49 HG3 0.16 -0.01 0.00 -0.04 2.34 2.46 1dq7B1 ASP 50 H -0.15 0.12 0.01 -0.55 8.40 7.83 1dq7B1 ASP 50 HA -0.08 0.04 0.19 -0.75 4.63 4.02 1dq7B1 ASP 50 HB2 -0.06 -0.06 -0.22 -0.04 2.71 2.33 1dq7B1 ASP 50 HB3 -0.06 0.09 0.23 -0.04 2.70 2.92 1dq7B1 LEU 51 H -0.17 0.91 0.19 -0.55 8.37 8.76 1dq7B1 LEU 51 HA -0.13 0.21 0.69 -0.75 4.35 4.36 1dq7B1 LEU 51 HB2 -0.24 -0.14 -0.17 -0.04 1.64 1.05 1dq7B1 LEU 51 HB3 -0.16 -0.01 -0.14 -0.04 1.64 1.29 1dq7B1 LEU 51 HG -0.12 0.16 -0.10 -0.04 1.64 1.55 1dq7B1 LEU 51 HD13 -0.15 0.00 -0.04 -0.04 0.93 0.70 1dq7B1 LEU 51 HD23 -0.18 -0.04 -0.19 -0.04 0.89 0.45 1dq7B1 PRO 52 HA -0.05 0.09 0.49 -0.51 4.44 4.45 1dq7B1 PRO 52 HB2 -0.05 -0.07 0.08 -0.04 2.28 2.20 1dq7B1 PRO 52 HB3 -0.04 -0.02 0.11 -0.04 2.02 2.03 1dq7B1 PRO 52 HG2 -0.06 0.07 0.10 -0.04 2.03 2.10 1dq7B1 PRO 52 HG3 -0.06 0.07 0.07 -0.04 2.03 2.07 1dq7B1 PRO 52 HD2 -0.09 0.15 0.19 -0.04 3.68 3.89 1dq7B1 PRO 52 HD3 -0.09 0.22 0.06 -0.04 3.65 3.79 1dq7B1 THR 53 H -0.04 0.12 0.16 -0.55 8.28 7.97 1dq7B1 THR 53 HA -0.04 0.08 0.27 -0.75 4.39 3.95 1dq7B1 THR 53 HB -0.02 -0.03 0.03 -0.04 4.32 4.26 1dq7B1 THR 53 HG23 -0.02 -0.01 -0.06 -0.04 1.22 1.09 1dq7B1 PRO 54 HA -0.02 0.02 0.42 -0.51 4.44 4.35 1dq7B1 PRO 54 HB2 -0.03 0.05 -0.03 -0.04 2.28 2.23 1dq7B1 PRO 54 HB3 -0.02 -0.03 0.03 -0.04 2.02 1.96 1dq7B1 PRO 54 HG2 -0.03 0.03 0.00 -0.04 2.03 1.99 1dq7B1 PRO 54 HG3 -0.02 -0.00 -0.02 -0.04 2.03 1.95 1dq7B1 PRO 54 HD2 -0.04 0.06 -0.26 -0.04 3.68 3.39 1dq7B1 PRO 54 HD3 -0.03 -0.01 0.00 -0.04 3.65 3.57 1dq7B1 VAL 55 H -0.05 0.37 -0.21 -0.55 8.24 7.80 1dq7B1 VAL 55 HA -0.03 0.05 0.56 -0.75 4.13 3.96 1dq7B1 VAL 55 HB -0.08 0.02 0.00 -0.04 2.12 2.02 1dq7B1 VAL 55 HG13 -0.07 0.01 -0.03 -0.04 0.97 0.84 1dq7B1 VAL 55 HG23 -0.07 -0.00 0.05 -0.04 0.95 0.88 1dq7B1 PRO 56 HA -0.02 0.09 0.46 -0.51 4.44 4.45 1dq7B1 PRO 56 HB2 0.00 0.03 -0.15 -0.04 2.28 2.12 1dq7B1 PRO 56 HB3 -0.00 -0.00 0.03 -0.04 2.02 2.00 1dq7B1 PRO 56 HG2 0.00 -0.06 -0.06 -0.04 2.03 1.87 1dq7B1 PRO 56 HG3 -0.01 0.09 0.03 -0.04 2.03 2.10 1dq7B1 PRO 56 HD2 -0.01 0.12 0.19 -0.04 3.68 3.94 1dq7B1 PRO 56 HD3 -0.02 0.19 0.32 -0.04 3.65 4.10 1dq7B1 ILE 57 H -0.02 0.22 0.13 -0.55 8.25 8.03 1dq7B1 ILE 57 HA -0.03 0.14 0.69 -0.75 4.18 4.23 1dq7B1 ILE 57 HB -0.04 -0.12 -0.10 -0.04 1.89 1.59 1dq7B1 ILE 57 HG12 -0.03 -0.01 -0.05 -0.04 1.49 1.36 1dq7B1 ILE 57 HG13 -0.00 0.05 -0.36 -0.04 1.21 0.86 1dq7B1 ILE 57 HG23 -0.11 0.03 -0.44 -0.04 0.93 0.38 1dq7B1 ILE 57 HD13 -0.02 -0.02 -0.05 -0.04 0.88 0.75 1dq7B1 ARG 58 H 0.02 0.59 0.13 -0.55 8.46 8.64 1dq7B1 ARG 58 HA -0.05 0.01 0.34 -0.75 4.34 3.90 1dq7B1 ARG 58 HB2 -0.15 0.05 -0.01 -0.04 1.90 1.74 1dq7B1 ARG 58 HB3 -0.10 -0.11 0.09 -0.04 1.80 1.64 1dq7B1 ARG 58 HG2 -1.19 -0.11 -0.08 -0.04 1.67 0.25 1dq7B1 ARG 58 HG3 -0.26 0.11 -0.21 -0.04 1.67 1.27 1dq7B1 ARG 58 HD2 -0.10 0.09 -0.03 -0.04 3.22 3.13 1dq7B1 ARG 58 HD3 -0.17 -0.15 -0.29 -0.04 3.22 2.57 1dq7B1 GLY 59 H -0.00 0.19 0.17 -0.55 8.43 8.24 1dq7B1 GLY 59 HA2 0.06 0.13 0.86 -0.51 4.01 4.56 1dq7B1 GLY 59 HA3 0.03 0.04 0.31 -0.51 4.01 3.88 1dq7B1 SER 60 H 0.06 0.06 0.13 -0.55 8.46 8.17 1dq7B1 SER 60 HA 0.11 0.05 0.41 -0.75 4.49 4.30 1dq7B1 SER 60 HB2 0.06 -0.01 0.08 -0.04 3.95 4.03 1dq7B1 SER 60 HB3 0.07 -0.01 0.13 -0.04 3.93 4.08 1dq7B1 GLY 61 H 0.07 0.09 0.21 -0.55 8.43 8.26 1dq7B1 GLY 61 HA2 0.04 -0.05 0.33 -0.51 4.01 3.82 1dq7B1 GLY 61 HA3 0.03 0.24 0.96 -0.51 4.01 4.74 1dq7B1 LYS 62 H 0.02 0.09 0.14 -0.55 8.42 8.12 1dq7B1 LYS 62 HA 0.04 0.15 0.77 -0.75 4.32 4.53 1dq7B1 LYS 62 HB2 0.02 -0.00 -0.01 -0.04 1.87 1.83 1dq7B1 LYS 62 HB3 0.02 0.06 0.02 -0.04 1.79 1.84 1dq7B1 LYS 62 HG2 0.02 -0.09 0.01 -0.04 1.46 1.36 1dq7B1 LYS 62 HG3 0.02 0.02 -0.01 -0.04 1.46 1.45 1dq7B1 LYS 62 HD2 0.02 0.03 -0.00 -0.04 1.69 1.70 1dq7B1 LYS 62 HD3 0.03 0.07 -0.17 -0.04 1.68 1.56 1dq7B1 LYS 62 HE2 0.02 -0.04 -0.06 -0.04 2.99 2.87 1dq7B1 LYS 62 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 1dq7B1 CYS 63 H 0.02 0.12 0.16 -0.55 8.50 8.26 1dq7B1 CYS 63 HA -0.01 0.32 0.62 -0.75 4.58 4.76 1dq7B1 CYS 63 HB2 -0.01 0.13 0.08 -0.04 2.97 3.13 1dq7B1 CYS 63 HB3 0.01 -0.04 0.19 -0.04 2.97 3.09 1dq7B1 ARG 64 H -0.01 0.50 0.07 -0.55 8.46 8.47 1dq7B1 ARG 64 HA -0.00 0.25 0.84 -0.75 4.34 4.68 1dq7B1 ARG 64 HB2 -0.00 -0.02 0.04 -0.04 1.90 1.88 1dq7B1 ARG 64 HB3 0.00 0.01 -0.15 -0.04 1.80 1.62 1dq7B1 ARG 64 HG2 -0.00 -0.01 0.13 -0.04 1.67 1.74 1dq7B1 ARG 64 HG3 -0.00 -0.03 0.02 -0.04 1.67 1.62 1dq7B1 ARG 64 HD2 0.00 -0.08 -0.10 -0.04 3.22 3.01 1dq7B1 ARG 64 HD3 0.00 0.22 -0.03 -0.04 3.22 3.37