============================================================================= 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 7.908 3.829 19.776 -99.200 -91.000 TYR 14 0.840 8.288 -7.683 18.044 -99.200 -91.000 PHE 18 1.000 23.506 -4.671 23.140 -99.200 -91.000 TYR 21 0.840 15.886 -7.564 18.825 -99.200 -91.000 HIS 23 0.900 19.303 -1.101 10.333 -99.200 -91.000 TRP 38 1.040 18.493 2.120 25.575 -99.200 -91.000 TRP6 38 1.020 20.489 3.370 25.345 -99.200 -91.000 TRP 39 1.040 15.663 6.958 28.187 -99.200 -91.000 TRP6 39 1.020 16.046 5.387 29.909 -99.200 -91.000 TYR 42 0.840 4.079 2.081 24.042 -99.200 -91.000 TRP 47 1.040 10.613 5.182 16.060 -99.200 -91.000 TRP6 47 1.020 11.758 5.879 14.111 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dq7A1 GLY 1 HA2 -0.04 -0.09 0.14 -0.51 4.01 3.51 1dq7A1 GLY 1 HA3 -0.05 -0.07 0.07 -0.51 4.01 3.45 1dq7A1 GLU 2 H -0.09 0.96 0.17 -0.55 8.60 9.09 1dq7A1 GLU 2 HA -0.06 0.08 0.91 -0.75 4.29 4.46 1dq7A1 GLU 2 HB2 -0.07 -0.00 -0.06 -0.04 2.09 1.91 1dq7A1 GLU 2 HB3 -0.05 -0.06 -0.05 -0.04 1.99 1.79 1dq7A1 GLU 2 HG2 -0.07 -0.02 -0.09 -0.04 2.34 2.12 1dq7A1 GLU 2 HG3 -0.11 0.02 -0.01 -0.04 2.34 2.19 1dq7A1 ASP 3 H -0.09 0.16 0.20 -0.55 8.40 8.12 1dq7A1 ASP 3 HA -0.46 0.18 0.92 -0.75 4.63 4.52 1dq7A1 ASP 3 HB2 -0.00 -0.00 0.18 -0.04 2.71 2.84 1dq7A1 ASP 3 HB3 -0.23 0.04 0.11 -0.04 2.70 2.58 1dq7A1 GLY 4 H -0.92 0.50 0.35 -0.55 8.43 7.82 1dq7A1 GLY 4 HA2 -0.38 0.00 0.36 -0.51 4.01 3.49 1dq7A1 GLY 4 HA3 -0.22 0.15 0.41 -0.51 4.01 3.84 1dq7A1 TYR 5 H 0.02 0.17 0.14 -0.55 8.29 8.07 1dq7A1 TYR 5 HA -0.06 0.15 0.86 -0.75 4.56 4.76 1dq7A1 TYR 5 HB2 -0.02 -0.08 0.21 -0.04 3.06 3.12 1dq7A1 TYR 5 HB3 0.04 0.10 0.06 -0.04 2.98 3.14 1dq7A1 TYR 5 HD2 0.22 0.12 -0.12 -0.04 7.15 7.32 1dq7A1 TYR 5 HE2 0.26 0.01 -0.04 -0.04 6.85 7.04 1dq7A1 ILE 6 H -0.08 0.12 0.24 -0.55 8.25 7.98 1dq7A1 ILE 6 HA -0.05 0.28 0.43 -0.75 4.18 4.08 1dq7A1 ILE 6 HB -0.16 -0.00 0.07 -0.04 1.89 1.76 1dq7A1 ILE 6 HG12 -0.09 -0.01 -0.17 -0.04 1.49 1.19 1dq7A1 ILE 6 HG13 -0.08 0.20 0.06 -0.04 1.21 1.35 1dq7A1 ILE 6 HG23 -0.12 -0.02 -0.07 -0.04 0.93 0.67 1dq7A1 ILE 6 HD13 -0.22 -0.02 -0.08 -0.04 0.88 0.52 1dq7A1 ALA 7 H 0.04 0.56 0.11 -0.55 8.40 8.56 1dq7A1 ALA 7 HA 0.19 0.21 0.72 -0.75 4.34 4.71 1dq7A1 ALA 7 HB3 -0.01 -0.08 -0.35 -0.04 1.41 0.93 1dq7A1 ASP 8 H -0.01 0.30 0.22 -0.55 8.40 8.36 1dq7A1 ASP 8 HA 0.11 0.26 0.79 -0.75 4.63 5.03 1dq7A1 ASP 8 HB2 0.02 -0.03 0.15 -0.04 2.71 2.81 1dq7A1 ASP 8 HB3 -0.05 0.09 0.05 -0.04 2.70 2.75 1dq7A1 GLY 9 H 0.02 0.18 0.13 -0.55 8.43 8.22 1dq7A1 GLY 9 HA2 0.00 0.13 0.35 -0.51 4.01 3.98 1dq7A1 GLY 9 HA3 0.00 0.04 0.38 -0.51 4.01 3.92 1dq7A1 ASP 10 H -0.02 -0.05 -1.08 -0.55 8.40 6.70 1dq7A1 ASP 10 HA -0.01 0.26 0.96 -0.75 4.63 5.09 1dq7A1 ASP 10 HB2 -0.03 -0.04 -0.03 -0.04 2.71 2.57 1dq7A1 ASP 10 HB3 -0.02 0.03 0.18 -0.04 2.70 2.84 1dq7A1 ASN 11 H -0.02 0.37 -0.08 -0.55 8.53 8.26 1dq7A1 ASN 11 HA -0.03 0.02 0.21 -0.75 4.76 4.20 1dq7A1 ASN 11 HB2 -0.01 -0.06 -0.23 -0.04 2.88 2.54 1dq7A1 ASN 11 HB3 -0.02 0.28 0.17 -0.04 2.79 3.18 1dq7A1 ASN 11 HD21 0.00 0.22 -0.39 -0.04 7.03 6.82 1dq7A1 ASN 11 HD22 -0.00 0.23 -0.30 -0.04 7.74 7.63 1dq7A1 CYS 12 H -0.06 0.00 -0.11 -0.55 8.50 7.79 1dq7A1 CYS 12 HA -0.10 0.20 0.98 -0.75 4.58 4.91 1dq7A1 CYS 12 HB2 -0.13 -0.12 0.03 -0.04 2.97 2.71 1dq7A1 CYS 12 HB3 -0.11 0.07 0.02 -0.04 2.97 2.91 1dq7A1 THR 13 H -0.13 0.12 0.08 -0.55 8.28 7.80 1dq7A1 THR 13 HA 0.03 0.33 0.55 -0.75 4.39 4.55 1dq7A1 THR 13 HB 0.05 -0.04 0.05 -0.04 4.32 4.33 1dq7A1 THR 13 HG23 -0.30 0.02 -0.06 -0.04 1.22 0.84 1dq7A1 TYR 14 H 0.26 0.22 0.18 -0.55 8.29 8.39 1dq7A1 TYR 14 HA 0.06 0.16 0.91 -0.75 4.56 4.94 1dq7A1 TYR 14 HB2 0.02 -0.06 0.13 -0.04 3.06 3.11 1dq7A1 TYR 14 HB3 0.10 0.05 -0.02 -0.04 2.98 3.07 1dq7A1 TYR 14 HD2 0.05 0.07 -0.13 -0.04 7.15 7.11 1dq7A1 TYR 14 HE2 0.01 -0.01 -0.29 -0.04 6.85 6.53 1dq7A1 ILE 15 H 0.12 0.12 0.13 -0.55 8.25 8.07 1dq7A1 ILE 15 HA 0.13 0.39 0.63 -0.75 4.18 4.57 1dq7A1 ILE 15 HB 0.09 -0.06 0.11 -0.04 1.89 1.99 1dq7A1 ILE 15 HG12 0.05 -0.02 -0.01 -0.04 1.49 1.46 1dq7A1 ILE 15 HG13 0.04 -0.02 0.04 -0.04 1.21 1.23 1dq7A1 ILE 15 HG23 0.07 -0.01 -0.03 -0.04 0.93 0.93 1dq7A1 ILE 15 HD13 0.06 0.05 0.01 -0.04 0.88 0.96 1dq7A1 CYS 16 H 0.15 0.52 0.23 -0.55 8.50 8.85 1dq7A1 CYS 16 HA 0.23 0.09 0.53 -0.75 4.58 4.66 1dq7A1 CYS 16 HB2 0.35 -0.19 -0.03 -0.04 2.97 3.06 1dq7A1 CYS 16 HB3 0.40 0.14 -0.31 -0.04 2.97 3.16 1dq7A1 THR 17 H 0.22 -0.07 0.14 -0.55 8.28 8.03 1dq7A1 THR 17 HA 0.15 0.23 0.79 -0.75 4.39 4.81 1dq7A1 THR 17 HB -0.12 -0.07 0.07 -0.04 4.32 4.16 1dq7A1 THR 17 HG23 -0.55 0.01 -0.04 -0.04 1.22 0.60 1dq7A1 PHE 18 H 0.35 0.02 0.20 -0.55 8.34 8.36 1dq7A1 PHE 18 HA 0.15 0.32 1.04 -0.75 4.62 5.38 1dq7A1 PHE 18 HB2 0.12 -0.08 0.11 -0.04 3.15 3.25 1dq7A1 PHE 18 HB3 0.09 -0.04 0.10 -0.04 3.06 3.17 1dq7A1 PHE 18 HD2 0.08 -0.03 0.05 -0.04 7.28 7.33 1dq7A1 PHE 18 HE2 0.05 0.05 -0.01 -0.04 7.38 7.42 1dq7A1 PHE 18 HZ 0.04 0.05 -0.02 -0.04 7.32 7.35 1dq7A1 ASN 19 H 0.13 0.27 0.21 -0.55 8.53 8.60 1dq7A1 ASN 19 HA 0.03 -0.07 0.41 -0.75 4.76 4.38 1dq7A1 ASN 19 HB2 0.03 0.02 0.17 -0.04 2.88 3.06 1dq7A1 ASN 19 HB3 -0.00 0.15 0.12 -0.04 2.79 3.01 1dq7A1 ASN 19 HD21 -0.22 0.08 0.08 -0.04 7.03 6.93 1dq7A1 ASN 19 HD22 -0.07 0.03 0.09 -0.04 7.74 7.76 1dq7A1 ASN 20 H 0.16 0.08 -0.13 -0.55 8.53 8.09 1dq7A1 ASN 20 HA 0.08 0.12 0.34 -0.75 4.76 4.56 1dq7A1 ASN 20 HB2 0.06 0.01 0.11 -0.04 2.88 3.02 1dq7A1 ASN 20 HB3 0.08 -0.04 0.04 -0.04 2.79 2.83 1dq7A1 ASN 20 HD21 0.01 0.05 -0.02 -0.04 7.03 7.04 1dq7A1 ASN 20 HD22 -0.02 -0.01 -0.00 -0.04 7.74 7.67 1dq7A1 TYR 21 H 0.29 0.08 -0.25 -0.55 8.29 7.86 1dq7A1 TYR 21 HA 0.05 0.08 0.37 -0.75 4.56 4.31 1dq7A1 TYR 21 HB2 0.11 -0.01 0.10 -0.04 3.06 3.22 1dq7A1 TYR 21 HB3 0.15 0.05 0.15 -0.04 2.98 3.28 1dq7A1 TYR 21 HD2 0.08 -0.08 0.02 -0.04 7.15 7.13 1dq7A1 TYR 21 HE2 0.09 0.21 -0.01 -0.04 6.85 7.09 1dq7A1 CYS 22 H 0.08 0.24 -0.19 -0.55 8.50 8.08 1dq7A1 CYS 22 HA -0.42 0.06 0.34 -0.75 4.58 3.82 1dq7A1 CYS 22 HB2 0.02 0.00 -0.24 -0.04 2.97 2.71 1dq7A1 CYS 22 HB3 -0.04 0.04 -0.11 -0.04 2.97 2.82 1dq7A1 HIS 23 H 0.11 0.59 -0.26 -0.55 8.41 8.30 1dq7A1 HIS 23 HA -0.04 -0.10 0.40 -0.75 4.63 4.14 1dq7A1 HIS 23 HB2 0.00 0.11 0.12 -0.04 3.26 3.45 1dq7A1 HIS 23 HB3 -0.00 0.10 0.12 -0.04 3.20 3.37 1dq7A1 HIS 23 HD2 -0.01 -0.00 -0.10 -0.04 6.97 6.82 1dq7A1 HIS 23 HE1 -0.00 0.12 0.17 -0.04 7.75 7.99 1dq7A1 ALA 24 H 0.04 0.48 -0.18 -0.55 8.40 8.19 1dq7A1 ALA 24 HA -0.05 0.03 0.41 -0.75 4.34 3.97 1dq7A1 ALA 24 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 1dq7A1 LEU 25 H -0.21 0.52 -0.04 -0.55 8.37 8.10 1dq7A1 LEU 25 HA -0.18 0.00 0.30 -0.75 4.35 3.72 1dq7A1 LEU 25 HB2 -0.52 -0.01 0.07 -0.04 1.64 1.15 1dq7A1 LEU 25 HB3 -0.39 0.03 0.11 -0.04 1.64 1.35 1dq7A1 LEU 25 HG -0.41 0.05 -0.25 -0.04 1.64 0.98 1dq7A1 LEU 25 HD13 -0.34 -0.01 -0.02 -0.04 0.93 0.52 1dq7A1 LEU 25 HD23 -0.69 -0.02 -0.08 -0.04 0.89 0.06 1dq7A1 CYS 26 H -0.22 0.74 -0.19 -0.55 8.50 8.29 1dq7A1 CYS 26 HA -0.20 0.04 0.39 -0.75 4.58 4.06 1dq7A1 CYS 26 HB2 -0.21 -0.00 -0.12 -0.04 2.97 2.60 1dq7A1 CYS 26 HB3 -0.19 0.00 -0.16 -0.04 2.97 2.57 1dq7A1 THR 27 H -0.28 0.70 -0.12 -0.55 8.28 8.03 1dq7A1 THR 27 HA -0.18 0.19 0.30 -0.75 4.39 3.94 1dq7A1 THR 27 HB -0.14 -0.06 -0.02 -0.04 4.32 4.06 1dq7A1 THR 27 HG23 -0.47 0.00 -0.07 -0.04 1.22 0.64 1dq7A1 ASP 28 H -0.13 0.84 -0.07 -0.55 8.40 8.49 1dq7A1 ASP 28 HA -0.07 -0.02 0.38 -0.75 4.63 4.16 1dq7A1 ASP 28 HB2 -0.10 0.12 0.08 -0.04 2.71 2.77 1dq7A1 ASP 28 HB3 -0.06 -0.06 0.01 -0.04 2.70 2.54 1dq7A1 LYS 29 H -0.13 0.33 -0.60 -0.55 8.42 7.46 1dq7A1 LYS 29 HA -0.08 0.05 0.60 -0.75 4.32 4.13 1dq7A1 LYS 29 HB2 -0.14 0.05 0.11 -0.04 1.87 1.85 1dq7A1 LYS 29 HB3 -0.11 -0.06 0.16 -0.04 1.79 1.74 1dq7A1 LYS 29 HG2 -0.16 0.57 0.15 -0.04 1.46 1.97 1dq7A1 LYS 29 HG3 -0.18 -0.11 -0.01 -0.04 1.46 1.11 1dq7A1 LYS 29 HD2 -0.09 -0.02 -0.02 -0.04 1.69 1.52 1dq7A1 LYS 29 HD3 -0.09 -0.00 -0.17 -0.04 1.68 1.37 1dq7A1 LYS 29 HE2 -0.17 0.00 -0.03 -0.04 2.99 2.76 1dq7A1 LYS 29 HE3 -0.22 -0.03 -0.06 -0.04 2.99 2.64 1dq7A1 LYS 30 H -0.09 0.56 -0.51 -0.55 8.42 7.83 1dq7A1 LYS 30 HA -0.07 0.03 0.35 -0.75 4.32 3.88 1dq7A1 LYS 30 HB2 -0.07 0.18 0.25 -0.04 1.87 2.19 1dq7A1 LYS 30 HB3 -0.06 -0.09 0.22 -0.04 1.79 1.82 1dq7A1 LYS 30 HG2 -0.06 -0.02 -0.47 -0.04 1.46 0.87 1dq7A1 LYS 30 HG3 -0.05 -0.08 -0.08 -0.04 1.46 1.21 1dq7A1 LYS 30 HD2 -0.04 -0.06 0.03 -0.04 1.69 1.59 1dq7A1 LYS 30 HD3 -0.05 0.09 0.03 -0.04 1.68 1.71 1dq7A1 LYS 30 HE2 -0.04 0.06 0.01 -0.04 2.99 2.98 1dq7A1 LYS 30 HE3 -0.03 -0.06 -0.00 -0.04 2.99 2.85 1dq7A1 GLY 31 H -0.13 0.42 -0.15 -0.55 8.43 8.02 1dq7A1 GLY 31 HA2 -0.12 0.37 0.57 -0.51 4.01 4.32 1dq7A1 GLY 31 HA3 -0.15 -0.13 0.13 -0.51 4.01 3.35 1dq7A1 ASP 32 H -0.10 0.65 0.26 -0.55 8.40 8.67 1dq7A1 ASP 32 HA -0.04 0.10 0.60 -0.75 4.63 4.53 1dq7A1 ASP 32 HB2 -0.03 0.01 0.01 -0.04 2.71 2.66 1dq7A1 ASP 32 HB3 0.01 -0.11 -0.04 -0.04 2.70 2.52 1dq7A1 SER 33 H -0.07 0.27 0.17 -0.55 8.46 8.28 1dq7A1 SER 33 HA -0.23 0.14 0.40 -0.75 4.49 4.06 1dq7A1 SER 33 HB2 0.38 -0.06 0.14 -0.04 3.95 4.37 1dq7A1 SER 33 HB3 0.21 0.20 -0.19 -0.04 3.93 4.10 1dq7A1 GLY 34 H 0.43 0.25 0.23 -0.55 8.43 8.79 1dq7A1 GLY 34 HA2 0.13 0.22 0.84 -0.51 4.01 4.69 1dq7A1 GLY 34 HA3 0.01 0.08 0.16 -0.51 4.01 3.75 1dq7A1 ALA 35 H 0.19 0.63 0.32 -0.55 8.40 9.00 1dq7A1 ALA 35 HA 0.03 0.05 0.68 -0.75 4.34 4.35 1dq7A1 ALA 35 HB3 -0.01 0.03 -0.10 -0.04 1.41 1.29 1dq7A1 CYS 36 H -0.12 0.09 0.04 -0.55 8.50 7.97 1dq7A1 CYS 36 HA 0.01 0.19 0.67 -0.75 4.58 4.70 1dq7A1 CYS 36 HB2 0.04 -0.01 -0.43 -0.04 2.97 2.53 1dq7A1 CYS 36 HB3 -0.22 -0.01 -0.25 -0.04 2.97 2.45 1dq7A1 ASP 37 H 0.05 0.65 0.16 -0.55 8.40 8.70 1dq7A1 ASP 37 HA -0.26 0.06 0.67 -0.75 4.63 4.34 1dq7A1 ASP 37 HB2 0.14 -0.00 0.02 -0.04 2.71 2.83 1dq7A1 ASP 37 HB3 0.23 0.06 0.15 -0.04 2.70 3.10 1dq7A1 TRP 38 H -0.50 0.18 0.11 -0.55 7.97 7.22 1dq7A1 TRP 38 HA -0.45 0.06 0.41 -0.75 4.62 3.88 1dq7A1 TRP 38 HB2 -1.47 -0.02 0.09 -0.04 3.23 1.80 1dq7A1 TRP 38 HB3 -1.89 0.02 0.03 -0.04 3.23 1.35 1dq7A1 TRP 38 HD1 -0.31 0.01 -0.11 -0.04 7.22 6.77 1dq7A1 TRP 38 HE1 -0.24 0.23 0.09 -0.04 10.20 10.24 1dq7A1 TRP 38 HE3 -0.18 -0.00 0.04 -0.04 7.59 7.40 1dq7A1 TRP 38 HZ2 -0.16 0.00 0.09 -0.04 7.44 7.33 1dq7A1 TRP 38 HZ3 0.01 -0.00 0.03 -0.04 7.13 7.13 1dq7A1 TRP 38 HH2 -0.04 -0.02 0.04 -0.04 7.19 7.13 1dq7A1 TRP 39 H -0.13 0.04 -0.19 -0.55 7.97 7.15 1dq7A1 TRP 39 HA 0.08 0.25 0.99 -0.75 4.62 5.19 1dq7A1 TRP 39 HB2 0.06 -0.02 0.18 -0.04 3.23 3.42 1dq7A1 TRP 39 HB3 0.05 0.04 0.05 -0.04 3.23 3.33 1dq7A1 TRP 39 HD1 0.12 0.01 0.01 -0.04 7.22 7.32 1dq7A1 TRP 39 HE1 0.23 0.01 -0.01 -0.04 10.20 10.38 1dq7A1 TRP 39 HE3 0.06 0.09 -0.04 -0.04 7.59 7.65 1dq7A1 TRP 39 HZ2 -0.06 -0.01 -0.02 -0.04 7.44 7.31 1dq7A1 TRP 39 HZ3 -0.02 0.00 -0.01 -0.04 7.13 7.06 1dq7A1 TRP 39 HH2 -0.13 -0.01 -0.01 -0.04 7.19 7.00 1dq7A1 VAL 40 H 0.13 0.44 0.04 -0.55 8.24 8.30 1dq7A1 VAL 40 HA 0.03 0.19 0.82 -0.75 4.13 4.41 1dq7A1 VAL 40 HB -0.01 0.14 0.06 -0.04 2.12 2.27 1dq7A1 VAL 40 HG13 -0.41 -0.02 0.06 -0.04 0.97 0.55 1dq7A1 VAL 40 HG23 0.11 0.01 -0.18 -0.04 0.95 0.85 1dq7A1 PRO 41 HA -0.18 0.12 0.49 -0.51 4.44 4.36 1dq7A1 PRO 41 HB2 -1.04 0.04 0.01 -0.04 2.28 1.25 1dq7A1 PRO 41 HB3 -0.31 0.04 0.12 -0.04 2.02 1.83 1dq7A1 PRO 41 HG2 -0.23 0.05 0.06 -0.04 2.03 1.87 1dq7A1 PRO 41 HG3 -0.15 0.05 0.04 -0.04 2.03 1.93 1dq7A1 PRO 41 HD2 -0.49 0.10 0.18 -0.04 3.68 3.43 1dq7A1 PRO 41 HD3 -0.11 0.15 0.20 -0.04 3.65 3.84 1dq7A1 TYR 42 H -0.35 0.03 -0.47 -0.55 8.29 6.95 1dq7A1 TYR 42 HA -0.01 0.23 0.81 -0.75 4.56 4.83 1dq7A1 TYR 42 HB2 -0.07 -0.01 -0.14 -0.04 3.06 2.80 1dq7A1 TYR 42 HB3 -0.03 0.02 0.07 -0.04 2.98 2.99 1dq7A1 TYR 42 HD2 -0.19 0.04 -0.08 -0.04 7.15 6.88 1dq7A1 TYR 42 HE2 -0.20 0.03 -0.05 -0.04 6.85 6.59 1dq7A1 GLY 43 H 0.02 0.33 -0.22 -0.55 8.43 8.02 1dq7A1 GLY 43 HA2 0.09 0.06 0.28 -0.51 4.01 3.93 1dq7A1 GLY 43 HA3 0.08 0.16 0.84 -0.51 4.01 4.58 1dq7A1 VAL 44 H 0.07 0.14 0.13 -0.55 8.24 8.03 1dq7A1 VAL 44 HA 0.05 0.29 0.76 -0.75 4.13 4.47 1dq7A1 VAL 44 HB 0.08 -0.08 0.31 -0.04 2.12 2.40 1dq7A1 VAL 44 HG13 0.26 -0.05 -0.18 -0.04 0.97 0.96 1dq7A1 VAL 44 HG23 -0.04 0.02 0.13 -0.04 0.95 1.03 1dq7A1 VAL 45 H 0.10 0.46 0.16 -0.55 8.24 8.42 1dq7A1 VAL 45 HA 0.15 0.31 1.09 -0.75 4.13 4.93 1dq7A1 VAL 45 HB 0.15 -0.01 0.00 -0.04 2.12 2.22 1dq7A1 VAL 45 HG13 0.10 -0.03 -0.68 -0.04 0.97 0.32 1dq7A1 VAL 45 HG23 0.09 0.00 -0.18 -0.04 0.95 0.83 1dq7A1 CYS 46 H 0.19 0.50 0.23 -0.55 8.50 8.86 1dq7A1 CYS 46 HA 0.13 0.06 0.64 -0.75 4.58 4.66 1dq7A1 CYS 46 HB2 0.05 0.03 0.15 -0.04 2.97 3.15 1dq7A1 CYS 46 HB3 -0.05 0.04 -0.04 -0.04 2.97 2.89 1dq7A1 TRP 47 H 0.24 0.56 0.44 -0.55 7.97 8.66 1dq7A1 TRP 47 HA -0.15 0.14 0.80 -0.75 4.62 4.66 1dq7A1 TRP 47 HB2 -0.06 0.00 -0.02 -0.04 3.23 3.12 1dq7A1 TRP 47 HB3 -0.09 -0.06 0.08 -0.04 3.23 3.12 1dq7A1 TRP 47 HD1 -1.45 -0.02 -0.10 -0.04 7.22 5.61 1dq7A1 TRP 47 HE1 -0.30 0.02 -0.11 -0.04 10.20 9.77 1dq7A1 TRP 47 HE3 -0.09 -0.12 -0.40 -0.04 7.59 6.94 1dq7A1 TRP 47 HZ2 -0.09 0.00 -0.07 -0.04 7.44 7.24 1dq7A1 TRP 47 HZ3 -0.06 -0.04 -0.25 -0.04 7.13 6.74 1dq7A1 TRP 47 HH2 -0.06 -0.02 -0.08 -0.04 7.19 6.99 1dq7A1 CYS 48 H -0.93 0.60 0.34 -0.55 8.50 7.97 1dq7A1 CYS 48 HA -0.26 0.20 1.20 -0.75 4.58 4.96 1dq7A1 CYS 48 HB2 -0.41 0.07 0.13 -0.04 2.97 2.71 1dq7A1 CYS 48 HB3 -0.31 0.10 0.02 -0.04 2.97 2.74 1dq7A1 GLU 49 H -0.25 0.71 0.32 -0.55 8.60 8.84 1dq7A1 GLU 49 HA -0.59 0.08 0.89 -0.75 4.29 3.91 1dq7A1 GLU 49 HB2 0.32 -0.02 -0.07 -0.04 2.09 2.28 1dq7A1 GLU 49 HB3 0.03 -0.06 0.09 -0.04 1.99 2.01 1dq7A1 GLU 49 HG2 0.00 0.09 -0.23 -0.04 2.34 2.16 1dq7A1 GLU 49 HG3 0.15 -0.02 -0.00 -0.04 2.34 2.43 1dq7A1 ASP 50 H -0.18 0.07 -0.03 -0.55 8.40 7.71 1dq7A1 ASP 50 HA -0.11 0.07 -0.00 -0.75 4.63 3.84 1dq7A1 ASP 50 HB2 -0.07 -0.05 0.01 -0.04 2.71 2.56 1dq7A1 ASP 50 HB3 -0.06 0.17 0.08 -0.04 2.70 2.86 1dq7A1 LEU 51 H -0.20 0.62 -0.01 -0.55 8.37 8.24 1dq7A1 LEU 51 HA -0.14 0.16 0.60 -0.75 4.35 4.22 1dq7A1 LEU 51 HB2 -0.25 -0.19 -0.07 -0.04 1.64 1.09 1dq7A1 LEU 51 HB3 -0.18 0.06 0.02 -0.04 1.64 1.50 1dq7A1 LEU 51 HG -0.12 0.14 -0.04 -0.04 1.64 1.58 1dq7A1 LEU 51 HD13 -0.16 -0.02 -0.04 -0.04 0.93 0.67 1dq7A1 LEU 51 HD23 -0.16 -0.03 -0.12 -0.04 0.89 0.53 1dq7A1 PRO 52 HA -0.06 0.03 0.47 -0.51 4.44 4.37 1dq7A1 PRO 52 HB2 -0.05 -0.04 0.04 -0.04 2.28 2.18 1dq7A1 PRO 52 HB3 -0.05 -0.06 0.15 -0.04 2.02 2.02 1dq7A1 PRO 52 HG2 -0.06 0.05 0.11 -0.04 2.03 2.09 1dq7A1 PRO 52 HG3 -0.06 0.08 0.08 -0.04 2.03 2.09 1dq7A1 PRO 52 HD2 -0.09 0.16 0.17 -0.04 3.68 3.88 1dq7A1 PRO 52 HD3 -0.09 0.27 0.10 -0.04 3.65 3.89 1dq7A1 THR 53 H -0.04 0.07 0.16 -0.55 8.28 7.93 1dq7A1 THR 53 HA -0.04 0.19 0.44 -0.75 4.39 4.21 1dq7A1 THR 53 HB -0.03 -0.01 0.04 -0.04 4.32 4.28 1dq7A1 THR 53 HG23 -0.03 -0.00 0.03 -0.04 1.22 1.17 1dq7A1 PRO 54 HA -0.02 0.03 0.38 -0.51 4.44 4.32 1dq7A1 PRO 54 HB2 -0.03 0.08 -0.08 -0.04 2.28 2.21 1dq7A1 PRO 54 HB3 -0.02 -0.02 0.07 -0.04 2.02 2.01 1dq7A1 PRO 54 HG2 -0.03 0.05 0.03 -0.04 2.03 2.05 1dq7A1 PRO 54 HG3 -0.02 -0.01 0.03 -0.04 2.03 1.99 1dq7A1 PRO 54 HD2 -0.04 0.14 -0.11 -0.04 3.68 3.62 1dq7A1 PRO 54 HD3 -0.03 -0.08 0.14 -0.04 3.65 3.64 1dq7A1 VAL 55 H -0.05 0.28 -0.76 -0.55 8.24 7.16 1dq7A1 VAL 55 HA -0.03 0.13 0.87 -0.75 4.13 4.34 1dq7A1 VAL 55 HB -0.08 0.10 0.02 -0.04 2.12 2.12 1dq7A1 VAL 55 HG13 -0.07 0.01 -0.07 -0.04 0.97 0.80 1dq7A1 VAL 55 HG23 -0.06 -0.01 -0.08 -0.04 0.95 0.76 1dq7A1 PRO 56 HA -0.03 0.07 0.40 -0.51 4.44 4.37 1dq7A1 PRO 56 HB2 0.00 0.01 -0.22 -0.04 2.28 2.03 1dq7A1 PRO 56 HB3 -0.01 -0.01 -0.03 -0.04 2.02 1.93 1dq7A1 PRO 56 HG2 -0.00 -0.06 -0.08 -0.04 2.03 1.85 1dq7A1 PRO 56 HG3 -0.01 0.07 -0.04 -0.04 2.03 2.00 1dq7A1 PRO 56 HD2 -0.01 0.10 0.17 -0.04 3.68 3.90 1dq7A1 PRO 56 HD3 -0.02 0.33 0.30 -0.04 3.65 4.22 1dq7A1 ILE 57 H -0.02 0.24 0.10 -0.55 8.25 8.02 1dq7A1 ILE 57 HA -0.02 0.19 0.63 -0.75 4.18 4.23 1dq7A1 ILE 57 HB -0.03 -0.12 -0.17 -0.04 1.89 1.53 1dq7A1 ILE 57 HG12 -0.03 -0.03 -0.06 -0.04 1.49 1.33 1dq7A1 ILE 57 HG13 -0.00 0.08 -0.27 -0.04 1.21 0.98 1dq7A1 ILE 57 HG23 -0.11 0.03 -0.50 -0.04 0.93 0.31 1dq7A1 ILE 57 HD13 -0.03 -0.01 -0.14 -0.04 0.88 0.65 1dq7A1 ARG 58 H 0.01 0.63 0.10 -0.55 8.46 8.66 1dq7A1 ARG 58 HA -0.08 -0.05 0.22 -0.75 4.34 3.69 1dq7A1 ARG 58 HB2 -0.26 0.00 0.00 -0.04 1.90 1.61 1dq7A1 ARG 58 HB3 -0.12 -0.10 0.07 -0.04 1.80 1.61 1dq7A1 ARG 58 HG2 -1.47 -0.10 -0.08 -0.04 1.67 -0.02 1dq7A1 ARG 58 HG3 -0.21 0.15 -0.23 -0.04 1.67 1.33 1dq7A1 ARG 58 HD2 -0.15 0.02 -0.04 -0.04 3.22 3.00 1dq7A1 ARG 58 HD3 -0.29 -0.16 -0.23 -0.04 3.22 2.50 1dq7A1 GLY 59 H -0.03 0.14 0.14 -0.55 8.43 8.14 1dq7A1 GLY 59 HA2 0.05 0.15 0.85 -0.51 4.01 4.55 1dq7A1 GLY 59 HA3 0.02 0.03 0.32 -0.51 4.01 3.87 1dq7A1 SER 60 H 0.04 0.08 0.13 -0.55 8.46 8.16 1dq7A1 SER 60 HA 0.08 0.05 0.43 -0.75 4.49 4.29 1dq7A1 SER 60 HB2 0.05 -0.00 0.13 -0.04 3.95 4.09 1dq7A1 SER 60 HB3 0.04 -0.01 0.13 -0.04 3.93 4.04 1dq7A1 GLY 61 H 0.06 0.10 0.21 -0.55 8.43 8.26 1dq7A1 GLY 61 HA2 0.03 -0.05 0.32 -0.51 4.01 3.80 1dq7A1 GLY 61 HA3 0.03 0.22 0.99 -0.51 4.01 4.73 1dq7A1 LYS 62 H 0.02 0.08 0.15 -0.55 8.42 8.10 1dq7A1 LYS 62 HA 0.03 0.18 0.79 -0.75 4.32 4.56 1dq7A1 LYS 62 HB2 0.01 -0.03 0.05 -0.04 1.87 1.86 1dq7A1 LYS 62 HB3 0.01 0.08 -0.06 -0.04 1.79 1.78 1dq7A1 LYS 62 HG2 0.01 0.00 -0.00 -0.04 1.46 1.43 1dq7A1 LYS 62 HG3 0.02 0.04 0.00 -0.04 1.46 1.48 1dq7A1 LYS 62 HD2 0.02 -0.13 -0.21 -0.04 1.69 1.33 1dq7A1 LYS 62 HD3 0.02 0.01 0.02 -0.04 1.68 1.68 1dq7A1 LYS 62 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 1dq7A1 LYS 62 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1dq7A1 CYS 63 H 0.01 0.13 0.18 -0.55 8.50 8.27 1dq7A1 CYS 63 HA -0.02 0.36 0.77 -0.75 4.58 4.94 1dq7A1 CYS 63 HB2 -0.04 0.26 0.14 -0.04 2.97 3.30 1dq7A1 CYS 63 HB3 -0.00 -0.10 0.21 -0.04 2.97 3.03 1dq7A1 ARG 64 H -0.01 0.43 0.05 -0.55 8.46 8.37 1dq7A1 ARG 64 HA -0.01 0.25 0.82 -0.75 4.34 4.64 1dq7A1 ARG 64 HB2 -0.00 -0.01 0.02 -0.04 1.90 1.87 1dq7A1 ARG 64 HB3 -0.00 -0.00 -0.21 -0.04 1.80 1.54 1dq7A1 ARG 64 HG2 -0.01 -0.02 0.04 -0.04 1.67 1.65 1dq7A1 ARG 64 HG3 -0.00 -0.01 -0.01 -0.04 1.67 1.60 1dq7A1 ARG 64 HD2 -0.00 0.01 -0.09 -0.04 3.22 3.10 1dq7A1 ARG 64 HD3 -0.01 0.13 0.09 -0.04 3.22 3.40