============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 1 0.840 -15.576 4.630 -4.444 -99.200 -91.000 PHE 4 1.000 -12.701 2.072 1.003 -99.200 -91.000 TYR 9 0.840 -4.916 8.088 8.184 -99.200 -91.000 TYR 22 0.840 -4.257 7.077 -3.536 -99.200 -91.000 PHE 27 1.000 1.724 -3.543 3.610 -99.200 -91.000 TYR 28 0.840 -2.050 2.595 1.240 -99.200 -91.000 HIS 31 0.900 -3.488 -1.614 11.576 -99.200 -91.000 HIS 45 0.900 6.519 -1.483 -5.076 -99.200 -91.000 TYR 46 0.840 2.796 -1.722 -3.708 -99.200 -91.000 TYR 49 0.840 0.511 -13.452 -6.683 -99.200 -91.000 TRP 55 1.040 13.682 -8.769 -5.208 -99.200 -91.000 TRP6 55 1.020 15.699 -7.801 -4.353 -99.200 -91.000 HIS 69 0.900 11.010 8.862 1.029 -99.200 -91.000 TRP 71 1.040 2.233 11.627 1.248 -99.200 -91.000 TRP6 71 1.020 2.474 9.492 2.309 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dqcA13 TYR 1 HA -0.06 -0.05 0.16 -0.75 4.56 3.85 1dqcA13 TYR 1 HB2 -0.03 0.01 0.03 -0.04 3.06 3.03 1dqcA13 TYR 1 HB3 -0.03 0.00 -0.00 -0.04 2.98 2.91 1dqcA13 TYR 1 HD2 -0.11 0.04 -0.08 -0.04 7.15 6.96 1dqcA13 TYR 1 HE2 -0.20 0.04 -0.03 -0.04 6.85 6.62 1dqcA13 LEU 2 H -1.08 0.12 -0.08 -0.55 8.37 6.78 1dqcA13 LEU 2 HA -0.62 0.07 0.51 -0.75 4.35 3.56 1dqcA13 LEU 2 HB2 -0.23 0.19 -0.42 -0.04 1.64 1.14 1dqcA13 LEU 2 HB3 -0.29 -0.00 0.04 -0.04 1.64 1.35 1dqcA13 LEU 2 HG -0.18 -0.02 -0.07 -0.04 1.64 1.32 1dqcA13 LEU 2 HD13 -0.20 -0.05 -0.34 -0.04 0.93 0.29 1dqcA13 LEU 2 HD23 -0.06 0.02 -0.01 -0.04 0.89 0.80 1dqcA13 ALA 3 H -1.37 0.18 0.06 -0.55 8.40 6.72 1dqcA13 ALA 3 HA -0.41 0.16 0.64 -0.75 4.34 3.98 1dqcA13 ALA 3 HB3 -0.27 0.00 0.07 -0.04 1.41 1.18 1dqcA13 PHE 4 H -1.07 -0.05 -0.20 -0.55 8.34 6.46 1dqcA13 PHE 4 HA -0.06 0.10 0.36 -0.75 4.62 4.27 1dqcA13 PHE 4 HB2 -0.13 -0.11 0.12 -0.04 3.15 3.00 1dqcA13 PHE 4 HB3 -0.08 0.01 0.17 -0.04 3.06 3.12 1dqcA13 PHE 4 HD2 -0.08 -0.03 -0.02 -0.04 7.28 7.11 1dqcA13 PHE 4 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.33 1dqcA13 PHE 4 HZ 0.08 -0.03 -0.08 -0.04 7.32 7.25 1dqcA13 ARG 5 H 0.12 -0.04 0.11 -0.55 8.46 8.11 1dqcA13 ARG 5 HA -0.03 0.13 0.35 -0.75 4.34 4.04 1dqcA13 ARG 5 HB2 0.00 0.37 0.01 -0.04 1.90 2.24 1dqcA13 ARG 5 HB3 0.02 -0.09 -0.20 -0.04 1.80 1.49 1dqcA13 ARG 5 HG2 0.00 -0.02 -0.09 -0.04 1.67 1.52 1dqcA13 ARG 5 HG3 -0.01 -0.04 -0.06 -0.04 1.67 1.53 1dqcA13 ARG 5 HD2 -0.02 0.11 0.07 -0.04 3.22 3.34 1dqcA13 ARG 5 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.14 1dqcA13 CYS 6 H 0.01 0.05 0.11 -0.55 8.50 8.13 1dqcA13 CYS 6 HA 0.03 0.17 0.46 -0.75 4.58 4.49 1dqcA13 CYS 6 HB2 -0.03 -0.09 0.00 -0.04 2.97 2.82 1dqcA13 CYS 6 HB3 0.02 -0.06 -0.35 -0.04 2.97 2.53 1dqcA13 GLY 7 H -0.09 -0.05 -0.74 -0.55 8.43 7.00 1dqcA13 GLY 7 HA2 -0.23 0.09 0.17 -0.51 4.01 3.53 1dqcA13 GLY 7 HA3 -0.40 0.09 0.35 -0.51 4.01 3.54 1dqcA13 ARG 8 H -0.64 0.19 0.14 -0.55 8.46 7.60 1dqcA13 ARG 8 HA -0.59 0.05 0.31 -0.75 4.34 3.35 1dqcA13 ARG 8 HB2 -0.51 -0.00 0.10 -0.04 1.90 1.45 1dqcA13 ARG 8 HB3 -0.57 0.03 0.08 -0.04 1.80 1.29 1dqcA13 ARG 8 HG2 -0.22 0.11 -0.15 -0.04 1.67 1.37 1dqcA13 ARG 8 HG3 -0.74 -0.05 0.05 -0.04 1.67 0.89 1dqcA13 ARG 8 HD2 -0.17 -0.01 -0.02 -0.04 3.22 2.98 1dqcA13 ARG 8 HD3 0.12 0.03 -0.07 -0.04 3.22 3.26 1dqcA13 TYR 9 H -0.72 0.32 -0.73 -0.55 8.29 6.61 1dqcA13 TYR 9 HA -0.19 0.18 0.50 -0.75 4.56 4.29 1dqcA13 TYR 9 HB2 -0.12 0.16 0.07 -0.04 3.06 3.13 1dqcA13 TYR 9 HB3 -0.12 -0.04 0.19 -0.04 2.98 2.97 1dqcA13 TYR 9 HD2 -0.08 0.08 -0.12 -0.04 7.15 6.99 1dqcA13 TYR 9 HE2 -0.00 -0.01 -0.03 -0.04 6.85 6.77 1dqcA13 SER 10 H -0.25 0.46 -0.83 -0.55 8.46 7.29 1dqcA13 SER 10 HA -0.21 0.00 0.32 -0.75 4.49 3.85 1dqcA13 SER 10 HB2 -0.11 0.13 -0.27 -0.04 3.95 3.66 1dqcA13 SER 10 HB3 -0.11 -0.16 -0.14 -0.04 3.93 3.48 1dqcA13 PRO 11 HA -0.21 0.11 0.41 -0.51 4.44 4.24 1dqcA13 PRO 11 HB2 -0.04 0.04 0.05 -0.04 2.28 2.29 1dqcA13 PRO 11 HB3 -0.42 -0.01 0.06 -0.04 2.02 1.62 1dqcA13 PRO 11 HG2 -0.12 -0.01 -0.15 -0.04 2.03 1.71 1dqcA13 PRO 11 HG3 -1.22 0.10 -0.01 -0.04 2.03 0.85 1dqcA13 PRO 11 HD2 -0.23 0.02 -0.20 -0.04 3.68 3.23 1dqcA13 PRO 11 HD3 -0.40 0.34 -0.26 -0.04 3.65 3.29 1dqcA13 CYS 12 H -0.34 -0.08 -0.79 -0.55 8.50 6.74 1dqcA13 CYS 12 HA -0.13 0.21 0.62 -0.75 4.58 4.52 1dqcA13 CYS 12 HB2 -0.07 -0.01 0.10 -0.04 2.97 2.94 1dqcA13 CYS 12 HB3 -0.07 0.07 -0.13 -0.04 2.97 2.80 1dqcA13 LEU 13 H -0.10 0.05 0.13 -0.55 8.37 7.91 1dqcA13 LEU 13 HA -0.16 0.23 0.79 -0.75 4.35 4.45 1dqcA13 LEU 13 HB2 -0.00 -0.03 0.00 -0.04 1.64 1.57 1dqcA13 LEU 13 HB3 0.03 0.02 0.05 -0.04 1.64 1.69 1dqcA13 LEU 13 HG 0.10 0.07 -0.30 -0.04 1.64 1.48 1dqcA13 LEU 13 HD13 0.12 -0.00 -0.03 -0.04 0.93 0.98 1dqcA13 LEU 13 HD23 0.25 0.02 0.06 -0.04 0.89 1.18 1dqcA13 ASP 14 H -0.08 -0.10 0.05 -0.55 8.40 7.73 1dqcA13 ASP 14 HA -0.02 0.14 0.58 -0.75 4.63 4.57 1dqcA13 ASP 14 HB2 -0.00 0.15 -0.09 -0.04 2.71 2.73 1dqcA13 ASP 14 HB3 -0.01 -0.06 -0.00 -0.04 2.70 2.59 1dqcA13 ASP 15 H -0.02 0.21 0.22 -0.55 8.40 8.27 1dqcA13 ASP 15 HA -0.00 -0.02 0.18 -0.75 4.63 4.04 1dqcA13 ASP 15 HB2 0.01 0.04 -0.71 -0.04 2.71 2.01 1dqcA13 ASP 15 HB3 0.03 0.02 -0.02 -0.04 2.70 2.68 1dqcA13 GLY 16 H 0.07 0.32 0.23 -0.55 8.43 8.50 1dqcA13 GLY 16 HA2 0.07 0.01 0.44 -0.51 4.01 4.02 1dqcA13 GLY 16 HA3 0.04 0.11 0.59 -0.51 4.01 4.23 1dqcA13 PRO 17 HA 0.45 0.15 0.70 -0.51 4.44 5.23 1dqcA13 PRO 17 HB2 -0.46 -0.00 -0.04 -0.04 2.28 1.74 1dqcA13 PRO 17 HB3 0.28 -0.01 0.07 -0.04 2.02 2.33 1dqcA13 PRO 17 HG2 -0.09 0.00 0.14 -0.04 2.03 2.04 1dqcA13 PRO 17 HG3 -0.04 0.10 0.13 -0.04 2.03 2.18 1dqcA13 PRO 17 HD2 0.02 0.10 0.27 -0.04 3.68 4.04 1dqcA13 PRO 17 HD3 0.08 0.10 0.22 -0.04 3.65 4.00 1dqcA13 ASN 18 H 0.42 0.60 0.35 -0.55 8.53 9.36 1dqcA13 ASN 18 HA 0.04 0.16 0.76 -0.75 4.76 4.97 1dqcA13 ASN 18 HB2 0.15 -0.01 -0.09 -0.04 2.88 2.89 1dqcA13 ASN 18 HB3 0.11 0.02 0.09 -0.04 2.79 2.96 1dqcA13 ASN 18 HD21 0.03 -0.08 -0.17 -0.04 7.03 6.77 1dqcA13 ASN 18 HD22 0.02 -0.04 -0.04 -0.04 7.74 7.64 1dqcA13 VAL 19 H 0.05 0.16 0.15 -0.55 8.24 8.04 1dqcA13 VAL 19 HA -0.36 0.03 0.54 -0.75 4.13 3.59 1dqcA13 VAL 19 HB 0.08 -0.04 0.09 -0.04 2.12 2.21 1dqcA13 VAL 19 HG13 0.07 0.01 0.00 -0.04 0.97 1.01 1dqcA13 VAL 19 HG23 0.00 -0.02 -0.07 -0.04 0.95 0.82 1dqcA13 ASN 20 H -1.12 0.18 0.11 -0.55 8.53 7.15 1dqcA13 ASN 20 HA -0.33 0.22 0.91 -0.75 4.76 4.80 1dqcA13 ASN 20 HB2 -1.56 0.03 -0.03 -0.04 2.88 1.29 1dqcA13 ASN 20 HB3 -1.12 -0.09 0.00 -0.04 2.79 1.54 1dqcA13 ASN 20 HD21 -0.76 -0.07 -0.16 -0.04 7.03 5.99 1dqcA13 ASN 20 HD22 0.05 -0.08 -0.18 -0.04 7.74 7.50 1dqcA13 LEU 21 H 0.37 0.25 0.10 -0.55 8.37 8.54 1dqcA13 LEU 21 HA -0.01 0.14 0.76 -0.75 4.35 4.49 1dqcA13 LEU 21 HB2 0.25 0.02 0.08 -0.04 1.64 1.95 1dqcA13 LEU 21 HB3 -0.27 0.05 0.13 -0.04 1.64 1.50 1dqcA13 LEU 21 HG 0.01 0.03 0.01 -0.04 1.64 1.65 1dqcA13 LEU 21 HD13 0.08 0.05 -0.49 -0.04 0.93 0.53 1dqcA13 LEU 21 HD23 0.10 0.02 -0.02 -0.04 0.89 0.94 1dqcA13 TYR 22 H 0.23 -0.05 -0.24 -0.55 8.29 7.68 1dqcA13 TYR 22 HA -0.08 0.30 0.97 -0.75 4.56 5.00 1dqcA13 TYR 22 HB2 -0.08 -0.04 0.03 -0.04 3.06 2.93 1dqcA13 TYR 22 HB3 -0.31 -0.02 0.17 -0.04 2.98 2.78 1dqcA13 TYR 22 HD2 -0.02 -0.15 -0.05 -0.04 7.15 6.88 1dqcA13 TYR 22 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.78 1dqcA13 SER 23 H 0.00 0.16 -0.18 -0.55 8.46 7.89 1dqcA13 SER 23 HA 0.08 0.03 0.57 -0.75 4.49 4.43 1dqcA13 SER 23 HB2 -0.07 0.05 -0.34 -0.04 3.95 3.55 1dqcA13 SER 23 HB3 -0.10 0.16 0.08 -0.04 3.93 4.03 1dqcA13 CYS 24 H 0.09 0.02 0.08 -0.55 8.50 8.14 1dqcA13 CYS 24 HA 0.43 0.06 0.48 -0.75 4.58 4.79 1dqcA13 CYS 24 HB2 0.17 0.60 0.33 -0.04 2.97 4.03 1dqcA13 CYS 24 HB3 0.14 -0.31 -0.22 -0.04 2.97 2.53 1dqcA13 CYS 25 H 0.11 0.04 0.10 -0.55 8.50 8.20 1dqcA13 CYS 25 HA 0.04 0.23 0.58 -0.75 4.58 4.68 1dqcA13 CYS 25 HB2 0.10 -0.09 0.01 -0.04 2.97 2.94 1dqcA13 CYS 25 HB3 0.10 0.17 0.07 -0.04 2.97 3.27 1dqcA13 SER 26 H 0.06 -0.16 -0.09 -0.55 8.46 7.73 1dqcA13 SER 26 HA 0.05 0.52 0.71 -0.75 4.49 5.01 1dqcA13 SER 26 HB2 0.09 -0.12 -0.13 -0.04 3.95 3.75 1dqcA13 SER 26 HB3 0.02 0.08 -0.21 -0.04 3.93 3.78 1dqcA13 PHE 27 H 0.05 0.26 0.13 -0.55 8.34 8.23 1dqcA13 PHE 27 HA -0.63 0.09 0.65 -0.75 4.62 3.98 1dqcA13 PHE 27 HB2 -0.33 0.16 0.13 -0.04 3.15 3.08 1dqcA13 PHE 27 HB3 -0.08 -0.05 -0.03 -0.04 3.06 2.86 1dqcA13 PHE 27 HD2 -0.03 0.09 0.07 -0.04 7.28 7.37 1dqcA13 PHE 27 HE2 0.02 0.01 -0.13 -0.04 7.38 7.25 1dqcA13 PHE 27 HZ 0.02 0.02 -0.14 -0.04 7.32 7.18 1dqcA13 TYR 28 H 0.14 0.34 -0.00 -0.55 8.29 8.22 1dqcA13 TYR 28 HA -0.25 0.30 0.67 -0.75 4.56 4.52 1dqcA13 TYR 28 HB2 0.03 -0.03 -0.05 -0.04 3.06 2.97 1dqcA13 TYR 28 HB3 -0.05 0.02 -0.18 -0.04 2.98 2.73 1dqcA13 TYR 28 HD2 -0.08 0.18 -0.17 -0.04 7.15 7.05 1dqcA13 TYR 28 HE2 -0.05 -0.07 -0.03 -0.04 6.85 6.66 1dqcA13 ASN 29 H -0.10 1.08 0.07 -0.55 8.53 9.04 1dqcA13 ASN 29 HA 0.37 0.04 0.72 -0.75 4.76 5.13 1dqcA13 ASN 29 HB2 -0.24 0.01 -0.13 -0.04 2.88 2.48 1dqcA13 ASN 29 HB3 0.15 -0.08 0.15 -0.04 2.79 2.97 1dqcA13 ASN 29 HD21 0.15 0.00 -0.07 -0.04 7.03 7.07 1dqcA13 ASN 29 HD22 0.09 -0.01 -0.13 -0.04 7.74 7.65 1dqcA13 CYS 30 H 0.15 0.41 -0.16 -0.55 8.50 8.36 1dqcA13 CYS 30 HA -0.12 0.08 0.25 -0.75 4.58 4.04 1dqcA13 CYS 30 HB2 0.02 0.16 -0.07 -0.04 2.97 3.03 1dqcA13 CYS 30 HB3 -0.00 -0.18 -0.13 -0.04 2.97 2.61 1dqcA13 HIS 31 H -0.42 0.31 -0.10 -0.55 8.41 7.65 1dqcA13 HIS 31 HA -0.00 -0.00 0.63 -0.75 4.63 4.50 1dqcA13 HIS 31 HB2 -0.00 -0.02 0.05 -0.04 3.26 3.25 1dqcA13 HIS 31 HB3 0.01 0.06 -0.23 -0.04 3.20 2.99 1dqcA13 HIS 31 HD2 -0.02 -0.04 0.13 -0.04 6.97 6.99 1dqcA13 HIS 31 HE1 -0.03 -0.27 0.12 -0.04 7.75 7.53 1dqcA13 LYS 32 H 0.01 0.18 0.11 -0.55 8.42 8.17 1dqcA13 LYS 32 HA -0.01 0.03 0.37 -0.75 4.32 3.96 1dqcA13 LYS 32 HB2 0.06 -0.06 -0.21 -0.04 1.87 1.62 1dqcA13 LYS 32 HB3 0.05 0.29 0.29 -0.04 1.79 2.38 1dqcA13 LYS 32 HG2 -0.00 0.02 0.05 -0.04 1.46 1.49 1dqcA13 LYS 32 HG3 0.01 -0.03 0.05 -0.04 1.46 1.44 1dqcA13 LYS 32 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1dqcA13 LYS 32 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.65 1dqcA13 LYS 32 HE2 0.05 -0.00 0.01 -0.04 2.99 3.01 1dqcA13 LYS 32 HE3 0.03 0.04 0.06 -0.04 2.99 3.07 1dqcA13 CYS 33 H -0.07 0.09 -0.01 -0.55 8.50 7.97 1dqcA13 CYS 33 HA -0.08 -0.04 0.23 -0.75 4.58 3.94 1dqcA13 CYS 33 HB2 -0.03 -0.07 -0.21 -0.04 2.97 2.62 1dqcA13 CYS 33 HB3 -0.03 0.14 -0.00 -0.04 2.97 3.04 1dqcA13 LEU 34 H -0.27 -0.17 -1.23 -0.55 8.37 6.15 1dqcA13 LEU 34 HA -0.17 0.10 0.95 -0.75 4.35 4.47 1dqcA13 LEU 34 HB2 -0.17 0.30 0.08 -0.04 1.64 1.81 1dqcA13 LEU 34 HB3 -0.80 -0.05 0.27 -0.04 1.64 1.01 1dqcA13 LEU 34 HG 0.02 -0.06 0.04 -0.04 1.64 1.59 1dqcA13 LEU 34 HD13 -0.14 -0.03 -0.12 -0.04 0.93 0.59 1dqcA13 LEU 34 HD23 -0.11 0.03 0.00 -0.04 0.89 0.76 1dqcA13 ALA 35 H -0.08 0.22 0.12 -0.55 8.40 8.11 1dqcA13 ALA 35 HA -0.14 0.31 0.40 -0.75 4.34 4.15 1dqcA13 ALA 35 HB3 -0.14 0.03 -0.28 -0.04 1.41 0.98 1dqcA13 ARG 36 H 0.14 0.52 0.15 -0.55 8.46 8.72 1dqcA13 ARG 36 HA 0.05 0.07 0.48 -0.75 4.34 4.18 1dqcA13 ARG 36 HB2 0.22 0.03 0.10 -0.04 1.90 2.20 1dqcA13 ARG 36 HB3 0.04 0.02 0.04 -0.04 1.80 1.86 1dqcA13 ARG 36 HG2 0.17 0.01 -0.13 -0.04 1.67 1.68 1dqcA13 ARG 36 HG3 0.16 0.00 0.00 -0.04 1.67 1.79 1dqcA13 ARG 36 HD2 0.02 -0.01 0.02 -0.04 3.22 3.21 1dqcA13 ARG 36 HD3 -0.00 0.00 -0.04 -0.04 3.22 3.14 1dqcA13 LEU 37 H 0.02 0.12 0.15 -0.55 8.37 8.11 1dqcA13 LEU 37 HA -0.30 0.50 0.95 -0.75 4.35 4.74 1dqcA13 LEU 37 HB2 0.08 -0.04 0.03 -0.04 1.64 1.67 1dqcA13 LEU 37 HB3 0.01 -0.10 -0.13 -0.04 1.64 1.37 1dqcA13 LEU 37 HG 0.23 0.09 -0.40 -0.04 1.64 1.52 1dqcA13 LEU 37 HD13 0.29 -0.01 -0.06 -0.04 0.93 1.11 1dqcA13 LEU 37 HD23 0.20 -0.04 -0.25 -0.04 0.89 0.76 1dqcA13 GLU 38 H -0.52 0.21 0.07 -0.55 8.60 7.81 1dqcA13 GLU 38 HA -0.04 0.22 0.87 -0.75 4.29 4.59 1dqcA13 GLU 38 HB2 0.32 -0.10 0.10 -0.04 2.09 2.37 1dqcA13 GLU 38 HB3 0.13 0.07 -0.04 -0.04 1.99 2.11 1dqcA13 GLU 38 HG2 -0.92 -0.03 -0.38 -0.04 2.34 0.98 1dqcA13 GLU 38 HG3 0.16 0.03 -0.18 -0.04 2.34 2.31 1dqcA13 ASN 39 H 0.02 0.22 0.00 -0.55 8.53 8.22 1dqcA13 ASN 39 HA 0.06 0.19 0.26 -0.75 4.76 4.52 1dqcA13 ASN 39 HB2 0.06 0.01 0.12 -0.04 2.88 3.04 1dqcA13 ASN 39 HB3 0.05 -0.08 0.02 -0.04 2.79 2.74 1dqcA13 ASN 39 HD21 0.04 -0.05 0.05 -0.04 7.03 7.03 1dqcA13 ASN 39 HD22 0.02 -0.00 0.03 -0.04 7.74 7.74 1dqcA13 CYS 40 H 0.11 0.43 -0.42 -0.55 8.50 8.08 1dqcA13 CYS 40 HA 0.04 -0.04 0.25 -0.75 4.58 4.08 1dqcA13 CYS 40 HB2 -0.00 0.33 -0.36 -0.04 2.97 2.89 1dqcA13 CYS 40 HB3 -0.06 -0.20 -0.07 -0.04 2.97 2.59 1dqcA13 PRO 41 HA -0.01 0.12 0.39 -0.51 4.44 4.44 1dqcA13 PRO 41 HB2 -0.04 0.03 0.09 -0.04 2.28 2.32 1dqcA13 PRO 41 HB3 -0.02 0.03 0.10 -0.04 2.02 2.08 1dqcA13 PRO 41 HG2 -0.11 0.00 -0.04 -0.04 2.03 1.84 1dqcA13 PRO 41 HG3 -0.07 0.06 0.06 -0.04 2.03 2.03 1dqcA13 PRO 41 HD2 -0.09 0.06 0.09 -0.04 3.68 3.70 1dqcA13 PRO 41 HD3 -0.03 0.08 0.14 -0.04 3.65 3.80 1dqcA13 LYS 42 H -0.04 0.09 -0.77 -0.55 8.42 7.14 1dqcA13 LYS 42 HA -0.01 0.10 0.33 -0.75 4.32 3.98 1dqcA13 LYS 42 HB2 -0.03 -0.06 0.15 -0.04 1.87 1.88 1dqcA13 LYS 42 HB3 -0.03 0.31 0.17 -0.04 1.79 2.20 1dqcA13 LYS 42 HG2 -0.10 0.06 -0.48 -0.04 1.46 0.90 1dqcA13 LYS 42 HG3 -0.14 -0.07 -0.20 -0.04 1.46 1.01 1dqcA13 LYS 42 HD2 -0.31 0.01 -0.13 -0.04 1.69 1.22 1dqcA13 LYS 42 HD3 -0.09 -0.06 -0.02 -0.04 1.68 1.47 1dqcA13 LYS 42 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 1dqcA13 LYS 42 HE3 -0.05 0.08 -0.07 -0.04 2.99 2.91 1dqcA13 GLY 43 H -0.07 0.13 0.01 -0.55 8.43 7.96 1dqcA13 GLY 43 HA2 0.01 0.28 0.87 -0.51 4.01 4.66 1dqcA13 GLY 43 HA3 0.01 -0.02 0.37 -0.51 4.01 3.86 1dqcA13 LEU 44 H -0.09 0.08 -0.47 -0.55 8.37 7.34 1dqcA13 LEU 44 HA -0.21 0.11 0.63 -0.75 4.35 4.13 1dqcA13 LEU 44 HB2 -0.20 -0.06 -0.10 -0.04 1.64 1.24 1dqcA13 LEU 44 HB3 -0.29 0.02 -0.23 -0.04 1.64 1.10 1dqcA13 LEU 44 HG -0.58 -0.07 -0.33 -0.04 1.64 0.61 1dqcA13 LEU 44 HD13 -0.38 0.02 -0.12 -0.04 0.93 0.41 1dqcA13 LEU 44 HD23 -1.54 -0.02 -0.13 -0.04 0.89 -0.84 1dqcA13 HIS 45 H -0.04 0.35 -0.09 -0.55 8.41 8.08 1dqcA13 HIS 45 HA -0.02 0.25 0.86 -0.75 4.63 4.96 1dqcA13 HIS 45 HB2 -0.06 -0.13 -0.09 -0.04 3.26 2.95 1dqcA13 HIS 45 HB3 -0.13 0.22 -0.03 -0.04 3.20 3.22 1dqcA13 HIS 45 HD2 -0.03 -0.16 -0.02 -0.04 6.97 6.71 1dqcA13 HIS 45 HE1 -1.54 -0.13 -0.40 -0.04 7.75 5.63 1dqcA13 TYR 46 H -1.39 0.29 0.10 -0.55 8.29 6.73 1dqcA13 TYR 46 HA -0.09 0.08 0.66 -0.75 4.56 4.45 1dqcA13 TYR 46 HB2 -0.04 -0.01 -0.09 -0.04 3.06 2.88 1dqcA13 TYR 46 HB3 -0.11 0.05 -0.19 -0.04 2.98 2.69 1dqcA13 TYR 46 HD2 -0.24 0.01 -0.40 -0.04 7.15 6.48 1dqcA13 TYR 46 HE2 0.06 0.01 -0.05 -0.04 6.85 6.84 1dqcA13 ASN 47 H 0.03 0.59 0.11 -0.55 8.53 8.71 1dqcA13 ASN 47 HA 0.13 0.23 0.92 -0.75 4.76 5.28 1dqcA13 ASN 47 HB2 0.02 -0.02 -0.17 -0.04 2.88 2.68 1dqcA13 ASN 47 HB3 0.02 -0.14 0.15 -0.04 2.79 2.78 1dqcA13 ASN 47 HD21 0.20 -0.38 -0.02 -0.04 7.03 6.79 1dqcA13 ASN 47 HD22 0.19 0.20 0.06 -0.04 7.74 8.15 1dqcA13 ALA 48 H 0.31 0.27 -0.08 -0.55 8.40 8.36 1dqcA13 ALA 48 HA -0.01 0.07 0.20 -0.75 4.34 3.85 1dqcA13 ALA 48 HB3 0.12 0.02 -0.01 -0.04 1.41 1.50 1dqcA13 TYR 49 H 0.21 0.03 -0.65 -0.55 8.29 7.33 1dqcA13 TYR 49 HA 0.02 0.08 0.42 -0.75 4.56 4.33 1dqcA13 TYR 49 HB2 0.03 0.01 0.06 -0.04 3.06 3.12 1dqcA13 TYR 49 HB3 0.02 0.00 0.02 -0.04 2.98 2.98 1dqcA13 TYR 49 HD2 0.02 0.01 0.02 -0.04 7.15 7.15 1dqcA13 TYR 49 HE2 0.01 -0.01 0.00 -0.04 6.85 6.81 1dqcA13 LEU 50 H -0.01 0.50 -0.21 -0.55 8.37 8.11 1dqcA13 LEU 50 HA -0.27 0.21 0.80 -0.75 4.35 4.34 1dqcA13 LEU 50 HB2 -0.08 -0.00 0.03 -0.04 1.64 1.55 1dqcA13 LEU 50 HB3 -0.14 0.00 0.12 -0.04 1.64 1.58 1dqcA13 LEU 50 HG -0.56 -0.12 -0.80 -0.04 1.64 0.12 1dqcA13 LEU 50 HD13 0.11 0.00 -0.08 -0.04 0.93 0.92 1dqcA13 LEU 50 HD23 -0.36 0.00 -0.04 -0.04 0.89 0.45 1dqcA13 LYS 51 H -0.09 0.28 -0.29 -0.55 8.42 7.77 1dqcA13 LYS 51 HA -0.20 -0.02 0.19 -0.75 4.32 3.54 1dqcA13 LYS 51 HB2 -0.11 -0.04 0.15 -0.04 1.87 1.83 1dqcA13 LYS 51 HB3 -0.09 0.03 -0.07 -0.04 1.79 1.62 1dqcA13 LYS 51 HG2 -0.10 -0.05 -0.73 -0.04 1.46 0.54 1dqcA13 LYS 51 HG3 -0.10 0.06 -0.11 -0.04 1.46 1.27 1dqcA13 LYS 51 HD2 -0.05 -0.03 0.00 -0.04 1.69 1.57 1dqcA13 LYS 51 HD3 -0.06 -0.02 -0.07 -0.04 1.68 1.49 1dqcA13 LYS 51 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.87 1dqcA13 LYS 51 HE3 -0.06 0.03 -0.02 -0.04 2.99 2.91 1dqcA13 VAL 52 H -0.13 0.14 -0.75 -0.55 8.24 6.96 1dqcA13 VAL 52 HA -0.17 0.12 0.75 -0.75 4.13 4.08 1dqcA13 VAL 52 HB -0.07 -0.06 0.09 -0.04 2.12 2.04 1dqcA13 VAL 52 HG13 -0.08 0.12 -0.12 -0.04 0.97 0.85 1dqcA13 VAL 52 HG23 -0.07 -0.02 -0.08 -0.04 0.95 0.73 1dqcA13 CYS 53 H -0.07 0.13 0.15 -0.55 8.50 8.16 1dqcA13 CYS 53 HA -0.03 -0.04 0.92 -0.75 4.58 4.68 1dqcA13 CYS 53 HB2 -0.04 -0.09 0.17 -0.04 2.97 2.97 1dqcA13 CYS 53 HB3 -0.09 -0.06 -0.05 -0.04 2.97 2.72 1dqcA13 ASP 54 H -0.03 0.52 0.02 -0.55 8.40 8.35 1dqcA13 ASP 54 HA -0.21 0.13 0.76 -0.75 4.63 4.56 1dqcA13 ASP 54 HB2 0.01 0.05 -0.38 -0.04 2.71 2.36 1dqcA13 ASP 54 HB3 0.05 0.05 -0.23 -0.04 2.70 2.52 1dqcA13 TRP 55 H -0.23 0.14 0.13 -0.55 7.97 7.46 1dqcA13 TRP 55 HA 0.02 0.14 0.42 -0.75 4.62 4.45 1dqcA13 TRP 55 HB2 -0.00 -0.13 0.11 -0.04 3.23 3.16 1dqcA13 TRP 55 HB3 -0.00 0.08 0.17 -0.04 3.23 3.44 1dqcA13 TRP 55 HD1 0.01 -0.02 0.10 -0.04 7.22 7.27 1dqcA13 TRP 55 HE1 0.01 0.04 0.03 -0.04 10.20 10.25 1dqcA13 TRP 55 HE3 0.01 0.04 0.08 -0.04 7.59 7.68 1dqcA13 TRP 55 HZ2 0.01 0.02 0.00 -0.04 7.44 7.43 1dqcA13 TRP 55 HZ3 0.01 0.04 0.00 -0.04 7.13 7.15 1dqcA13 TRP 55 HH2 0.01 0.01 -0.01 -0.04 7.19 7.17 1dqcA13 PRO 56 HA -0.18 0.17 0.54 -0.51 4.44 4.45 1dqcA13 PRO 56 HB2 -0.04 0.03 0.08 -0.04 2.28 2.32 1dqcA13 PRO 56 HB3 -0.01 0.11 0.13 -0.04 2.02 2.21 1dqcA13 PRO 56 HG2 0.10 0.02 0.02 -0.04 2.03 2.13 1dqcA13 PRO 56 HG3 0.12 0.11 0.08 -0.04 2.03 2.30 1dqcA13 PRO 56 HD2 0.42 0.05 0.25 -0.04 3.68 4.36 1dqcA13 PRO 56 HD3 0.24 0.23 0.23 -0.04 3.65 4.31 1dqcA13 SER 57 H 0.16 -0.04 -0.65 -0.55 8.46 7.39 1dqcA13 SER 57 HA -0.01 0.19 0.60 -0.75 4.49 4.51 1dqcA13 SER 57 HB2 -0.00 0.06 -0.02 -0.04 3.95 3.95 1dqcA13 SER 57 HB3 0.01 0.03 0.02 -0.04 3.93 3.95 1dqcA13 LYS 58 H 0.11 0.04 -0.10 -0.55 8.42 7.92 1dqcA13 LYS 58 HA 0.02 0.19 0.62 -0.75 4.32 4.40 1dqcA13 LYS 58 HB2 0.14 -0.06 0.01 -0.04 1.87 1.92 1dqcA13 LYS 58 HB3 0.09 0.03 0.08 -0.04 1.79 1.95 1dqcA13 LYS 58 HG2 0.03 0.08 -0.08 -0.04 1.46 1.45 1dqcA13 LYS 58 HG3 0.06 -0.09 -0.10 -0.04 1.46 1.29 1dqcA13 LYS 58 HD2 0.11 0.01 -0.01 -0.04 1.69 1.76 1dqcA13 LYS 58 HD3 0.05 0.03 -0.02 -0.04 1.68 1.70 1dqcA13 LYS 58 HE2 0.09 -0.06 -0.01 -0.04 2.99 2.96 1dqcA13 LYS 58 HE3 0.08 0.02 -0.01 -0.04 2.99 3.04 1dqcA13 ALA 59 H -0.02 0.01 -0.51 -0.55 8.40 7.34 1dqcA13 ALA 59 HA 0.01 0.07 0.83 -0.75 4.34 4.50 1dqcA13 ALA 59 HB3 0.01 0.05 -0.11 -0.04 1.41 1.32 1dqcA13 GLY 60 H -0.44 0.11 0.10 -0.55 8.43 7.65 1dqcA13 GLY 60 HA2 -0.24 0.08 0.29 -0.51 4.01 3.62 1dqcA13 GLY 60 HA3 -0.21 0.16 0.91 -0.51 4.01 4.35 1dqcA13 CYS 61 H -0.09 -0.03 0.21 -0.55 8.50 8.04 1dqcA13 CYS 61 HA 0.49 0.05 0.41 -0.75 4.58 4.77 1dqcA13 CYS 61 HB2 -0.34 0.27 0.53 -0.04 2.97 3.39 1dqcA13 CYS 61 HB3 -0.16 -0.06 -0.28 -0.04 2.97 2.43 1dqcA13 THR 62 H -0.00 -0.07 0.16 -0.55 8.28 7.82 1dqcA13 THR 62 HA 0.02 0.16 0.49 -0.75 4.39 4.31 1dqcA13 THR 62 HB -0.01 0.02 0.14 -0.04 4.32 4.43 1dqcA13 THR 62 HG23 0.01 0.01 0.10 -0.04 1.22 1.30 1dqcA13 SER 63 H 0.09 0.80 -0.43 -0.55 8.46 8.37 1dqcA13 SER 63 HA -0.02 0.13 0.74 -0.75 4.49 4.59 1dqcA13 SER 63 HB2 0.00 -0.51 -0.17 -0.04 3.95 3.23 1dqcA13 SER 63 HB3 0.10 0.14 0.23 -0.04 3.93 4.36 1dqcA13 VAL 64 H -0.04 0.21 -0.47 -0.55 8.24 7.39 1dqcA13 VAL 64 HA -0.06 -0.03 0.36 -0.75 4.13 3.64 1dqcA13 VAL 64 HB -0.23 0.22 0.38 -0.04 2.12 2.46 1dqcA13 VAL 64 HG13 -0.10 -0.04 0.02 -0.04 0.97 0.81 1dqcA13 VAL 64 HG23 -0.30 0.03 -0.07 -0.04 0.95 0.57 1dqcA13 ASN 65 H -0.03 0.89 -0.18 -0.55 8.53 8.66 1dqcA13 ASN 65 HA 0.06 0.07 0.74 -0.75 4.76 4.88 1dqcA13 ASN 65 HB2 0.01 0.01 -0.02 -0.04 2.88 2.84 1dqcA13 ASN 65 HB3 0.03 0.03 -0.74 -0.04 2.79 2.07 1dqcA13 ASN 65 HD21 0.28 0.25 0.15 -0.04 7.03 7.67 1dqcA13 ASN 65 HD22 0.59 0.04 -0.20 -0.04 7.74 8.12 1dqcA13 LYS 66 H 0.09 0.05 0.16 -0.55 8.42 8.16 1dqcA13 LYS 66 HA 0.09 0.25 0.70 -0.75 4.32 4.61 1dqcA13 LYS 66 HB2 0.06 -0.00 -0.03 -0.04 1.87 1.85 1dqcA13 LYS 66 HB3 0.07 0.01 0.09 -0.04 1.79 1.92 1dqcA13 LYS 66 HG2 0.05 -0.12 -0.79 -0.04 1.46 0.55 1dqcA13 LYS 66 HG3 0.04 -0.01 -0.17 -0.04 1.46 1.28 1dqcA13 LYS 66 HD2 0.05 -0.12 -0.10 -0.04 1.69 1.48 1dqcA13 LYS 66 HD3 0.08 0.35 0.08 -0.04 1.68 2.15 1dqcA13 LYS 66 HE2 0.04 -0.08 0.14 -0.04 2.99 3.04 1dqcA13 LYS 66 HE3 0.03 0.00 -0.55 -0.04 2.99 2.43 1dqcA13 GLU 67 H 0.08 0.01 0.12 -0.55 8.60 8.26 1dqcA13 GLU 67 HA -0.07 0.20 0.74 -0.75 4.29 4.41 1dqcA13 GLU 67 HB2 0.05 -0.00 0.24 -0.04 2.09 2.33 1dqcA13 GLU 67 HB3 -0.12 0.08 0.22 -0.04 1.99 2.13 1dqcA13 GLU 67 HG2 0.10 0.04 -0.03 -0.04 2.34 2.42 1dqcA13 GLU 67 HG3 0.08 -0.14 -0.02 -0.04 2.34 2.22 1dqcA13 CYS 68 H 0.04 0.00 -0.36 -0.55 8.50 7.64 1dqcA13 CYS 68 HA 0.20 -0.03 0.28 -0.75 4.58 4.27 1dqcA13 CYS 68 HB2 0.07 0.12 0.08 -0.04 2.97 3.20 1dqcA13 CYS 68 HB3 0.08 -0.39 0.12 -0.04 2.97 2.74 1dqcA13 HIS 69 H -0.17 0.08 0.23 -0.55 8.41 8.00 1dqcA13 HIS 69 HA -0.05 -0.04 0.36 -0.75 4.63 4.15 1dqcA13 HIS 69 HB2 -0.06 -0.01 0.04 -0.04 3.26 3.19 1dqcA13 HIS 69 HB3 -0.02 -0.04 0.16 -0.04 3.20 3.27 1dqcA13 HIS 69 HD2 0.03 -0.10 0.07 -0.04 6.97 6.93 1dqcA13 HIS 69 HE1 0.03 -0.08 0.09 -0.04 7.75 7.74 1dqcA13 LEU 70 H -0.49 0.40 -0.74 -0.55 8.37 6.99 1dqcA13 LEU 70 HA -0.85 0.07 0.58 -0.75 4.35 3.39 1dqcA13 LEU 70 HB2 -0.23 0.02 0.02 -0.04 1.64 1.41 1dqcA13 LEU 70 HB3 -0.10 0.06 -0.39 -0.04 1.64 1.17 1dqcA13 LEU 70 HG 0.12 -0.02 0.03 -0.04 1.64 1.73 1dqcA13 LEU 70 HD13 -0.01 -0.00 -0.26 -0.04 0.93 0.61 1dqcA13 LEU 70 HD23 0.11 -0.01 -0.08 -0.04 0.89 0.87 1dqcA13 TRP 71 H -1.14 0.18 0.05 -0.55 7.97 6.51 1dqcA13 TRP 71 HA 0.00 0.15 0.81 -0.75 4.62 4.83 1dqcA13 TRP 71 HB2 0.03 -0.11 0.16 -0.04 3.23 3.27 1dqcA13 TRP 71 HB3 0.01 -0.00 -0.07 -0.04 3.23 3.12 1dqcA13 TRP 71 HD1 0.03 -0.21 -0.31 -0.04 7.22 6.69 1dqcA13 TRP 71 HE1 0.03 0.01 -0.03 -0.04 10.20 10.17 1dqcA13 TRP 71 HE3 -0.00 -0.10 -0.16 -0.04 7.59 7.29 1dqcA13 TRP 71 HZ2 0.06 -0.01 -0.03 -0.04 7.44 7.42 1dqcA13 TRP 71 HZ3 0.03 -0.07 -0.09 -0.04 7.13 6.96 1dqcA13 TRP 71 HH2 0.08 -0.01 -0.07 -0.04 7.19 7.14 1dqcA13 LYS 72 H 0.32 0.12 0.12 -0.55 8.42 8.42 1dqcA13 LYS 72 HA 0.13 0.07 0.35 -0.75 4.32 4.11 1dqcA13 LYS 72 HB2 0.13 0.02 0.15 -0.04 1.87 2.13 1dqcA13 LYS 72 HB3 0.18 -0.08 0.16 -0.04 1.79 2.02 1dqcA13 LYS 72 HG2 0.10 0.01 -0.13 -0.04 1.46 1.40 1dqcA13 LYS 72 HG3 0.08 0.01 0.01 -0.04 1.46 1.51 1dqcA13 LYS 72 HD2 0.13 -0.01 -0.14 -0.04 1.69 1.63 1dqcA13 LYS 72 HD3 0.08 0.05 -0.09 -0.04 1.68 1.67 1dqcA13 LYS 72 HE2 0.05 0.02 -0.01 -0.04 2.99 3.01 1dqcA13 LYS 72 HE3 0.08 -0.03 0.02 -0.04 2.99 3.02 1dqcA13 THR 73 H 0.47 0.03 -0.18 -0.55 8.28 8.05 1dqcA13 THR 73 HA 0.34 0.01 0.14 -0.75 4.39 4.13 1dqcA13 THR 73 HB 0.08 0.40 -0.43 -0.04 4.32 4.34 1dqcA13 THR 73 HG23 0.08 -0.01 0.06 -0.04 1.22 1.31