============================================================================= 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 -20.204 -1.082 2.368 -99.200 -91.000 PHE 4 1.000 -13.666 4.444 0.261 -99.200 -91.000 TYR 9 0.840 -5.069 8.273 8.699 -99.200 -91.000 TYR 22 0.840 -3.982 7.252 -2.705 -99.200 -91.000 PHE 27 1.000 1.362 -4.200 3.421 -99.200 -91.000 TYR 28 0.840 -1.549 2.866 1.771 -99.200 -91.000 HIS 31 0.900 -6.747 -3.998 13.455 -99.200 -91.000 HIS 45 0.900 9.005 -0.516 -5.676 -99.200 -91.000 TYR 46 0.840 3.897 -0.990 -2.907 -99.200 -91.000 TYR 49 0.840 0.179 -13.926 -6.189 -99.200 -91.000 TRP 55 1.040 14.287 -8.381 -6.000 -99.200 -91.000 TRP6 55 1.020 16.145 -7.038 -5.299 -99.200 -91.000 HIS 69 0.900 11.450 9.509 0.491 -99.200 -91.000 TRP 71 1.040 4.825 9.843 4.736 -99.200 -91.000 TRP6 71 1.020 4.761 8.273 2.927 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dqcA9 TYR 1 HA 0.02 -0.04 0.14 -0.75 4.56 3.94 1dqcA9 TYR 1 HB2 -0.02 -0.04 -0.00 -0.04 3.06 2.96 1dqcA9 TYR 1 HB3 0.00 0.01 0.02 -0.04 2.98 2.97 1dqcA9 TYR 1 HD2 -0.02 0.04 -0.31 -0.04 7.15 6.82 1dqcA9 TYR 1 HE2 0.00 0.03 -0.08 -0.04 6.85 6.75 1dqcA9 LEU 2 H 0.10 0.10 0.03 -0.55 8.37 8.05 1dqcA9 LEU 2 HA -0.40 0.03 0.39 -0.75 4.35 3.62 1dqcA9 LEU 2 HB2 -0.11 -0.02 0.18 -0.04 1.64 1.65 1dqcA9 LEU 2 HB3 -0.22 0.02 0.21 -0.04 1.64 1.61 1dqcA9 LEU 2 HG -0.81 -0.00 0.08 -0.04 1.64 0.86 1dqcA9 LEU 2 HD13 -0.14 -0.01 0.04 -0.04 0.93 0.79 1dqcA9 LEU 2 HD23 -0.95 -0.01 0.00 -0.04 0.89 -0.12 1dqcA9 ALA 3 H -0.05 0.44 0.40 -0.55 8.40 8.64 1dqcA9 ALA 3 HA 0.06 0.08 0.50 -0.75 4.34 4.23 1dqcA9 ALA 3 HB3 -0.23 -0.00 0.13 -0.04 1.41 1.28 1dqcA9 PHE 4 H -0.77 0.03 -0.63 -0.55 8.34 6.42 1dqcA9 PHE 4 HA -0.03 0.20 0.97 -0.75 4.62 5.02 1dqcA9 PHE 4 HB2 -0.06 -0.06 0.04 -0.04 3.15 3.03 1dqcA9 PHE 4 HB3 -0.04 0.11 -0.10 -0.04 3.06 2.98 1dqcA9 PHE 4 HD2 -0.06 -0.04 -0.05 -0.04 7.28 7.08 1dqcA9 PHE 4 HE2 -0.04 0.03 0.01 -0.04 7.38 7.34 1dqcA9 PHE 4 HZ -0.01 0.01 -0.00 -0.04 7.32 7.27 1dqcA9 ARG 5 H 0.01 0.25 0.09 -0.55 8.46 8.25 1dqcA9 ARG 5 HA -0.09 0.20 0.87 -0.75 4.34 4.56 1dqcA9 ARG 5 HB2 -0.05 -0.01 0.15 -0.04 1.90 1.95 1dqcA9 ARG 5 HB3 -0.11 0.07 -0.08 -0.04 1.80 1.64 1dqcA9 ARG 5 HG2 -0.01 -0.01 -0.04 -0.04 1.67 1.57 1dqcA9 ARG 5 HG3 -0.02 0.01 -0.04 -0.04 1.67 1.58 1dqcA9 ARG 5 HD2 -0.04 0.04 -0.10 -0.04 3.22 3.08 1dqcA9 ARG 5 HD3 -0.05 -0.14 -0.33 -0.04 3.22 2.66 1dqcA9 CYS 6 H 0.02 0.13 -0.02 -0.55 8.50 8.09 1dqcA9 CYS 6 HA 0.02 0.26 0.82 -0.75 4.58 4.93 1dqcA9 CYS 6 HB2 0.05 -0.12 -0.33 -0.04 2.97 2.53 1dqcA9 CYS 6 HB3 0.15 0.14 0.12 -0.04 2.97 3.34 1dqcA9 GLY 7 H -0.05 0.12 -0.30 -0.55 8.43 7.66 1dqcA9 GLY 7 HA2 -0.16 0.11 0.21 -0.51 4.01 3.65 1dqcA9 GLY 7 HA3 -0.39 0.10 0.45 -0.51 4.01 3.66 1dqcA9 ARG 8 H -0.66 0.21 0.17 -0.55 8.46 7.63 1dqcA9 ARG 8 HA -0.41 0.04 0.35 -0.75 4.34 3.57 1dqcA9 ARG 8 HB2 -0.45 -0.01 0.15 -0.04 1.90 1.55 1dqcA9 ARG 8 HB3 -0.51 0.08 0.03 -0.04 1.80 1.36 1dqcA9 ARG 8 HG2 -0.54 0.05 0.01 -0.04 1.67 1.15 1dqcA9 ARG 8 HG3 -0.61 -0.03 0.11 -0.04 1.67 1.10 1dqcA9 ARG 8 HD2 -0.22 -0.04 0.01 -0.04 3.22 2.94 1dqcA9 ARG 8 HD3 -0.28 0.03 0.03 -0.04 3.22 2.95 1dqcA9 TYR 9 H -0.74 0.29 -0.80 -0.55 8.29 6.49 1dqcA9 TYR 9 HA -0.22 -0.01 0.59 -0.75 4.56 4.16 1dqcA9 TYR 9 HB2 -0.10 0.08 0.03 -0.04 3.06 3.03 1dqcA9 TYR 9 HB3 -0.12 -0.03 0.25 -0.04 2.98 3.04 1dqcA9 TYR 9 HD2 -0.17 0.03 -0.10 -0.04 7.15 6.87 1dqcA9 TYR 9 HE2 -0.15 -0.01 0.01 -0.04 6.85 6.66 1dqcA9 SER 10 H -0.10 0.44 -0.64 -0.55 8.46 7.61 1dqcA9 SER 10 HA 0.01 0.09 0.44 -0.75 4.49 4.27 1dqcA9 SER 10 HB2 0.04 0.11 -0.30 -0.04 3.95 3.76 1dqcA9 SER 10 HB3 0.04 -0.40 0.02 -0.04 3.93 3.54 1dqcA9 PRO 11 HA -0.12 0.09 0.37 -0.51 4.44 4.27 1dqcA9 PRO 11 HB2 0.03 -0.01 0.02 -0.04 2.28 2.27 1dqcA9 PRO 11 HB3 -0.14 -0.01 0.01 -0.04 2.02 1.84 1dqcA9 PRO 11 HG2 0.16 -0.00 -0.17 -0.04 2.03 1.98 1dqcA9 PRO 11 HG3 -0.16 0.05 -0.01 -0.04 2.03 1.87 1dqcA9 PRO 11 HD2 -0.08 0.09 -0.39 -0.04 3.68 3.26 1dqcA9 PRO 11 HD3 -0.18 0.01 -0.65 -0.04 3.65 2.80 1dqcA9 CYS 12 H 0.02 0.02 -0.77 -0.55 8.50 7.22 1dqcA9 CYS 12 HA -0.01 0.21 0.79 -0.75 4.58 4.82 1dqcA9 CYS 12 HB2 0.04 0.07 -0.10 -0.04 2.97 2.94 1dqcA9 CYS 12 HB3 0.04 -0.00 -0.15 -0.04 2.97 2.82 1dqcA9 LEU 13 H 0.01 0.01 0.14 -0.55 8.37 7.99 1dqcA9 LEU 13 HA 0.04 0.38 0.90 -0.75 4.35 4.91 1dqcA9 LEU 13 HB2 -0.01 -0.02 0.03 -0.04 1.64 1.60 1dqcA9 LEU 13 HB3 -0.04 0.08 0.07 -0.04 1.64 1.72 1dqcA9 LEU 13 HG -0.01 -0.10 -0.14 -0.04 1.64 1.34 1dqcA9 LEU 13 HD13 -0.05 0.02 -0.02 -0.04 0.93 0.84 1dqcA9 LEU 13 HD23 0.13 0.04 -0.46 -0.04 0.89 0.57 1dqcA9 ASP 14 H 0.03 -0.05 0.12 -0.55 8.40 7.95 1dqcA9 ASP 14 HA 0.03 0.21 0.50 -0.75 4.63 4.62 1dqcA9 ASP 14 HB2 0.04 -0.08 0.06 -0.04 2.71 2.68 1dqcA9 ASP 14 HB3 0.03 0.08 0.13 -0.04 2.70 2.90 1dqcA9 ASP 15 H 0.05 0.01 -0.90 -0.55 8.40 7.01 1dqcA9 ASP 15 HA 0.07 -0.17 -0.16 -0.75 4.63 3.61 1dqcA9 ASP 15 HB2 0.12 -0.21 0.03 -0.04 2.71 2.61 1dqcA9 ASP 15 HB3 0.07 0.05 -0.20 -0.04 2.70 2.59 1dqcA9 GLY 16 H 0.05 -0.28 -0.96 -0.55 8.43 6.70 1dqcA9 GLY 16 HA2 0.04 0.25 0.84 -0.51 4.01 4.63 1dqcA9 GLY 16 HA3 0.05 0.01 0.27 -0.51 4.01 3.82 1dqcA9 PRO 17 HA 0.44 0.16 0.62 -0.51 4.44 5.15 1dqcA9 PRO 17 HB2 0.02 -0.05 0.10 -0.04 2.28 2.31 1dqcA9 PRO 17 HB3 0.22 0.06 0.09 -0.04 2.02 2.35 1dqcA9 PRO 17 HG2 0.03 0.00 0.13 -0.04 2.03 2.16 1dqcA9 PRO 17 HG3 0.03 0.08 0.09 -0.04 2.03 2.18 1dqcA9 PRO 17 HD2 0.06 0.08 0.14 -0.04 3.68 3.91 1dqcA9 PRO 17 HD3 0.06 0.17 0.18 -0.04 3.65 4.01 1dqcA9 ASN 18 H 0.22 0.30 0.23 -0.55 8.53 8.74 1dqcA9 ASN 18 HA 0.11 0.11 0.77 -0.75 4.76 5.00 1dqcA9 ASN 18 HB2 0.10 -0.04 -0.03 -0.04 2.88 2.87 1dqcA9 ASN 18 HB3 0.07 0.11 -0.08 -0.04 2.79 2.85 1dqcA9 ASN 18 HD21 0.09 0.05 -0.75 -0.04 7.03 6.38 1dqcA9 ASN 18 HD22 0.05 -0.09 -0.19 -0.04 7.74 7.46 1dqcA9 VAL 19 H 0.06 0.12 0.14 -0.55 8.24 8.01 1dqcA9 VAL 19 HA 0.01 -0.01 0.35 -0.75 4.13 3.72 1dqcA9 VAL 19 HB 0.03 -0.01 0.10 -0.04 2.12 2.20 1dqcA9 VAL 19 HG13 -0.02 0.01 0.01 -0.04 0.97 0.94 1dqcA9 VAL 19 HG23 -0.09 -0.04 -0.12 -0.04 0.95 0.66 1dqcA9 ASN 20 H -0.64 0.13 0.15 -0.55 8.53 7.62 1dqcA9 ASN 20 HA -1.19 0.22 0.86 -0.75 4.76 3.89 1dqcA9 ASN 20 HB2 -1.47 -0.02 0.02 -0.04 2.88 1.37 1dqcA9 ASN 20 HB3 -0.84 -0.05 0.03 -0.04 2.79 1.89 1dqcA9 ASN 20 HD21 -4.75 -0.03 -0.11 -0.04 7.03 2.11 1dqcA9 ASN 20 HD22 -1.38 -0.14 0.12 -0.04 7.74 6.30 1dqcA9 LEU 21 H -0.22 0.28 0.10 -0.55 8.37 7.98 1dqcA9 LEU 21 HA -0.12 0.16 0.72 -0.75 4.35 4.35 1dqcA9 LEU 21 HB2 0.09 0.05 0.08 -0.04 1.64 1.82 1dqcA9 LEU 21 HB3 -0.20 0.03 0.16 -0.04 1.64 1.59 1dqcA9 LEU 21 HG -0.07 0.04 -0.06 -0.04 1.64 1.51 1dqcA9 LEU 21 HD13 -0.11 0.05 -0.50 -0.04 0.93 0.33 1dqcA9 LEU 21 HD23 -0.03 0.02 -0.03 -0.04 0.89 0.81 1dqcA9 TYR 22 H -0.05 0.09 -0.27 -0.55 8.29 7.51 1dqcA9 TYR 22 HA 0.01 0.10 0.89 -0.75 4.56 4.81 1dqcA9 TYR 22 HB2 0.11 0.01 0.03 -0.04 3.06 3.16 1dqcA9 TYR 22 HB3 0.06 0.04 0.16 -0.04 2.98 3.19 1dqcA9 TYR 22 HD2 -0.05 -0.14 -0.11 -0.04 7.15 6.81 1dqcA9 TYR 22 HE2 -0.04 0.03 -0.03 -0.04 6.85 6.76 1dqcA9 SER 23 H 0.01 0.22 -0.08 -0.55 8.46 8.07 1dqcA9 SER 23 HA 0.27 0.24 0.64 -0.75 4.49 4.88 1dqcA9 SER 23 HB2 0.28 0.04 -0.43 -0.04 3.95 3.80 1dqcA9 SER 23 HB3 0.22 0.08 -0.02 -0.04 3.93 4.17 1dqcA9 CYS 24 H 0.24 0.12 0.07 -0.55 8.50 8.38 1dqcA9 CYS 24 HA 0.19 0.10 0.80 -0.75 4.58 4.92 1dqcA9 CYS 24 HB2 0.08 -0.04 -0.06 -0.04 2.97 2.91 1dqcA9 CYS 24 HB3 -0.03 0.11 0.14 -0.04 2.97 3.15 1dqcA9 CYS 25 H 0.37 -0.05 -0.01 -0.55 8.50 8.27 1dqcA9 CYS 25 HA 0.22 0.32 0.87 -0.75 4.58 5.24 1dqcA9 CYS 25 HB2 0.29 -0.12 0.06 -0.04 2.97 3.16 1dqcA9 CYS 25 HB3 0.19 0.10 0.03 -0.04 2.97 3.25 1dqcA9 SER 26 H 0.37 -0.07 0.12 -0.55 8.46 8.34 1dqcA9 SER 26 HA 0.32 0.37 1.05 -0.75 4.49 5.48 1dqcA9 SER 26 HB2 0.23 -0.07 -0.06 -0.04 3.95 4.01 1dqcA9 SER 26 HB3 0.19 0.14 -0.57 -0.04 3.93 3.64 1dqcA9 PHE 27 H 0.49 0.30 0.12 -0.55 8.34 8.70 1dqcA9 PHE 27 HA -0.50 -0.04 0.51 -0.75 4.62 3.84 1dqcA9 PHE 27 HB2 -0.19 -0.10 -0.00 -0.04 3.15 2.82 1dqcA9 PHE 27 HB3 0.08 -0.06 -0.01 -0.04 3.06 3.03 1dqcA9 PHE 27 HD2 0.03 0.10 -0.16 -0.04 7.28 7.20 1dqcA9 PHE 27 HE2 0.03 -0.12 -0.07 -0.04 7.38 7.18 1dqcA9 PHE 27 HZ 0.02 0.01 -0.12 -0.04 7.32 7.19 1dqcA9 TYR 28 H -0.03 0.19 0.03 -0.55 8.29 7.93 1dqcA9 TYR 28 HA -0.42 0.13 0.55 -0.75 4.56 4.06 1dqcA9 TYR 28 HB2 -0.12 0.23 -0.19 -0.04 3.06 2.94 1dqcA9 TYR 28 HB3 -0.16 -0.05 -0.19 -0.04 2.98 2.54 1dqcA9 TYR 28 HD2 -0.20 0.07 -0.52 -0.04 7.15 6.46 1dqcA9 TYR 28 HE2 -0.22 0.01 -0.06 -0.04 6.85 6.54 1dqcA9 ASN 29 H -0.28 0.13 -0.21 -0.55 8.53 7.62 1dqcA9 ASN 29 HA -0.02 0.10 0.92 -0.75 4.76 5.01 1dqcA9 ASN 29 HB2 -0.40 0.02 -0.11 -0.04 2.88 2.35 1dqcA9 ASN 29 HB3 -0.16 -0.16 0.32 -0.04 2.79 2.74 1dqcA9 ASN 29 HD21 0.34 -0.04 -0.08 -0.04 7.03 7.20 1dqcA9 ASN 29 HD22 0.11 -0.00 -0.09 -0.04 7.74 7.72 1dqcA9 CYS 30 H 0.03 0.26 0.02 -0.55 8.50 8.27 1dqcA9 CYS 30 HA 0.01 0.19 0.44 -0.75 4.58 4.46 1dqcA9 CYS 30 HB2 0.05 0.00 -0.16 -0.04 2.97 2.81 1dqcA9 CYS 30 HB3 0.03 -0.08 -0.12 -0.04 2.97 2.75 1dqcA9 HIS 31 H 0.08 0.13 0.01 -0.55 8.41 8.09 1dqcA9 HIS 31 HA 0.01 0.19 0.65 -0.75 4.63 4.72 1dqcA9 HIS 31 HB2 -0.01 0.18 -0.23 -0.04 3.26 3.16 1dqcA9 HIS 31 HB3 -0.02 -0.01 0.22 -0.04 3.20 3.34 1dqcA9 HIS 31 HD2 0.00 0.01 -0.00 -0.04 6.97 6.94 1dqcA9 HIS 31 HE1 -0.01 -0.02 0.00 -0.04 7.75 7.68 1dqcA9 LYS 32 H 0.10 0.20 0.04 -0.55 8.42 8.20 1dqcA9 LYS 32 HA 0.01 0.06 0.42 -0.75 4.32 4.05 1dqcA9 LYS 32 HB2 -0.23 -0.03 -0.41 -0.04 1.87 1.16 1dqcA9 LYS 32 HB3 -0.18 -0.01 0.46 -0.04 1.79 2.02 1dqcA9 LYS 32 HG2 -0.03 0.00 0.06 -0.04 1.46 1.46 1dqcA9 LYS 32 HG3 -0.07 -0.00 0.01 -0.04 1.46 1.35 1dqcA9 LYS 32 HD2 -0.07 0.01 -0.12 -0.04 1.69 1.48 1dqcA9 LYS 32 HD3 -0.05 -0.01 -0.03 -0.04 1.68 1.55 1dqcA9 LYS 32 HE2 -0.13 -0.00 0.00 -0.04 2.99 2.82 1dqcA9 LYS 32 HE3 -0.14 0.01 0.02 -0.04 2.99 2.84 1dqcA9 CYS 33 H -0.08 0.55 0.25 -0.55 8.50 8.67 1dqcA9 CYS 33 HA 0.01 0.08 0.53 -0.75 4.58 4.44 1dqcA9 CYS 33 HB2 -0.02 0.08 -0.21 -0.04 2.97 2.79 1dqcA9 CYS 33 HB3 -0.04 0.01 -0.03 -0.04 2.97 2.86 1dqcA9 LEU 34 H -0.02 0.14 0.08 -0.55 8.37 8.02 1dqcA9 LEU 34 HA -0.03 0.09 1.01 -0.75 4.35 4.66 1dqcA9 LEU 34 HB2 -0.04 0.03 0.19 -0.04 1.64 1.78 1dqcA9 LEU 34 HB3 -0.09 -0.00 0.04 -0.04 1.64 1.54 1dqcA9 LEU 34 HG -0.08 0.13 -0.44 -0.04 1.64 1.21 1dqcA9 LEU 34 HD13 -0.15 0.04 0.09 -0.04 0.93 0.87 1dqcA9 LEU 34 HD23 -0.10 -0.00 -0.01 -0.04 0.89 0.73 1dqcA9 ALA 35 H -0.02 -0.00 0.23 -0.55 8.40 8.06 1dqcA9 ALA 35 HA -0.09 0.30 0.63 -0.75 4.34 4.42 1dqcA9 ALA 35 HB3 -0.24 -0.08 -0.06 -0.04 1.41 0.99 1dqcA9 ARG 36 H -0.10 0.91 0.26 -0.55 8.46 8.98 1dqcA9 ARG 36 HA -0.13 0.03 0.53 -0.75 4.34 4.02 1dqcA9 ARG 36 HB2 -0.05 0.14 0.15 -0.04 1.90 2.09 1dqcA9 ARG 36 HB3 -0.08 -0.03 -0.02 -0.04 1.80 1.63 1dqcA9 ARG 36 HG2 -0.03 -0.01 -0.04 -0.04 1.67 1.55 1dqcA9 ARG 36 HG3 -0.06 -0.01 0.01 -0.04 1.67 1.57 1dqcA9 ARG 36 HD2 -0.03 -0.01 -0.16 -0.04 3.22 2.99 1dqcA9 ARG 36 HD3 0.02 0.01 -0.04 -0.04 3.22 3.18 1dqcA9 LEU 37 H -0.16 0.15 0.18 -0.55 8.37 8.00 1dqcA9 LEU 37 HA -0.25 0.33 0.62 -0.75 4.35 4.28 1dqcA9 LEU 37 HB2 -0.08 -0.04 0.13 -0.04 1.64 1.61 1dqcA9 LEU 37 HB3 -0.02 -0.03 -0.07 -0.04 1.64 1.48 1dqcA9 LEU 37 HG -0.32 0.13 -0.02 -0.04 1.64 1.39 1dqcA9 LEU 37 HD13 -0.36 -0.02 0.00 -0.04 0.93 0.51 1dqcA9 LEU 37 HD23 -0.48 0.04 -0.15 -0.04 0.89 0.26 1dqcA9 GLU 38 H -0.27 0.37 0.10 -0.55 8.60 8.26 1dqcA9 GLU 38 HA 0.08 0.15 0.79 -0.75 4.29 4.55 1dqcA9 GLU 38 HB2 0.60 -0.11 -0.01 -0.04 2.09 2.53 1dqcA9 GLU 38 HB3 0.26 0.06 -0.03 -0.04 1.99 2.24 1dqcA9 GLU 38 HG2 -0.03 0.01 -0.53 -0.04 2.34 1.75 1dqcA9 GLU 38 HG3 -0.23 0.06 -0.18 -0.04 2.34 1.95 1dqcA9 ASN 39 H 0.12 0.17 0.13 -0.55 8.53 8.39 1dqcA9 ASN 39 HA 0.19 0.12 0.72 -0.75 4.76 5.03 1dqcA9 ASN 39 HB2 0.14 -0.05 -0.03 -0.04 2.88 2.89 1dqcA9 ASN 39 HB3 0.09 0.01 0.08 -0.04 2.79 2.94 1dqcA9 ASN 39 HD21 0.09 0.07 0.03 -0.04 7.03 7.18 1dqcA9 ASN 39 HD22 0.16 -0.10 -0.06 -0.04 7.74 7.70 1dqcA9 CYS 40 H 0.13 0.22 0.15 -0.55 8.50 8.44 1dqcA9 CYS 40 HA 0.04 0.05 0.39 -0.75 4.58 4.31 1dqcA9 CYS 40 HB2 0.03 0.11 0.07 -0.04 2.97 3.14 1dqcA9 CYS 40 HB3 -0.05 -0.15 -0.01 -0.04 2.97 2.72 1dqcA9 PRO 41 HA -0.01 0.15 0.41 -0.51 4.44 4.48 1dqcA9 PRO 41 HB2 -0.05 0.02 0.09 -0.04 2.28 2.30 1dqcA9 PRO 41 HB3 -0.03 0.05 0.12 -0.04 2.02 2.12 1dqcA9 PRO 41 HG2 -0.13 -0.01 -0.04 -0.04 2.03 1.80 1dqcA9 PRO 41 HG3 -0.08 0.06 0.06 -0.04 2.03 2.03 1dqcA9 PRO 41 HD2 -0.10 0.03 0.12 -0.04 3.68 3.69 1dqcA9 PRO 41 HD3 -0.04 0.14 0.19 -0.04 3.65 3.91 1dqcA9 LYS 42 H -0.04 -0.01 -0.84 -0.55 8.42 6.97 1dqcA9 LYS 42 HA -0.02 0.12 0.31 -0.75 4.32 3.98 1dqcA9 LYS 42 HB2 -0.05 -0.06 0.15 -0.04 1.87 1.87 1dqcA9 LYS 42 HB3 -0.05 0.34 0.06 -0.04 1.79 2.11 1dqcA9 LYS 42 HG2 -0.16 -0.12 -0.31 -0.04 1.46 0.83 1dqcA9 LYS 42 HG3 -0.20 -0.06 -0.11 -0.04 1.46 1.05 1dqcA9 LYS 42 HD2 -0.08 0.18 -0.22 -0.04 1.69 1.53 1dqcA9 LYS 42 HD3 -0.17 -0.02 -0.19 -0.04 1.68 1.25 1dqcA9 LYS 42 HE2 -0.26 -0.04 -0.09 -0.04 2.99 2.56 1dqcA9 LYS 42 HE3 -0.05 0.04 -0.05 -0.04 2.99 2.88 1dqcA9 GLY 43 H -0.08 0.16 0.01 -0.55 8.43 7.97 1dqcA9 GLY 43 HA2 -0.02 0.26 0.81 -0.51 4.01 4.55 1dqcA9 GLY 43 HA3 -0.02 0.00 0.38 -0.51 4.01 3.87 1dqcA9 LEU 44 H -0.10 0.07 -0.54 -0.55 8.37 7.25 1dqcA9 LEU 44 HA -0.27 0.12 0.66 -0.75 4.35 4.11 1dqcA9 LEU 44 HB2 -0.21 -0.09 -0.09 -0.04 1.64 1.21 1dqcA9 LEU 44 HB3 -0.27 0.05 -0.23 -0.04 1.64 1.15 1dqcA9 LEU 44 HG -0.71 -0.04 -0.35 -0.04 1.64 0.50 1dqcA9 LEU 44 HD13 -0.44 0.01 -0.14 -0.04 0.93 0.32 1dqcA9 LEU 44 HD23 -1.48 -0.01 -0.28 -0.04 0.89 -0.91 1dqcA9 HIS 45 H -0.08 0.51 0.02 -0.55 8.41 8.33 1dqcA9 HIS 45 HA -0.16 0.26 0.75 -0.75 4.63 4.73 1dqcA9 HIS 45 HB2 -0.13 0.25 -0.04 -0.04 3.26 3.31 1dqcA9 HIS 45 HB3 -0.42 -0.16 0.16 -0.04 3.20 2.75 1dqcA9 HIS 45 HD2 -0.07 0.15 -0.06 -0.04 6.97 6.95 1dqcA9 HIS 45 HE1 -0.03 0.08 0.06 -0.04 7.75 7.81 1dqcA9 TYR 46 H -1.06 0.10 0.09 -0.55 8.29 6.87 1dqcA9 TYR 46 HA 0.01 0.19 0.82 -0.75 4.56 4.83 1dqcA9 TYR 46 HB2 0.09 0.00 -0.12 -0.04 3.06 3.00 1dqcA9 TYR 46 HB3 0.17 0.08 -0.16 -0.04 2.98 3.03 1dqcA9 TYR 46 HD2 0.06 0.04 -0.46 -0.04 7.15 6.75 1dqcA9 TYR 46 HE2 -0.05 -0.12 -0.13 -0.04 6.85 6.50 1dqcA9 ASN 47 H 0.02 0.43 0.10 -0.55 8.53 8.53 1dqcA9 ASN 47 HA 0.12 0.18 0.96 -0.75 4.76 5.26 1dqcA9 ASN 47 HB2 0.01 0.17 -0.04 -0.04 2.88 2.98 1dqcA9 ASN 47 HB3 0.00 -0.22 0.14 -0.04 2.79 2.67 1dqcA9 ASN 47 HD21 0.13 -0.21 0.11 -0.04 7.03 7.02 1dqcA9 ASN 47 HD22 0.13 0.23 -0.02 -0.04 7.74 8.04 1dqcA9 ALA 48 H 0.12 0.28 0.08 -0.55 8.40 8.33 1dqcA9 ALA 48 HA -0.02 0.17 0.51 -0.75 4.34 4.25 1dqcA9 ALA 48 HB3 0.07 0.01 0.12 -0.04 1.41 1.56 1dqcA9 TYR 49 H 0.13 -0.03 -0.60 -0.55 8.29 7.24 1dqcA9 TYR 49 HA -0.00 0.23 0.79 -0.75 4.56 4.82 1dqcA9 TYR 49 HB2 0.01 0.02 -0.01 -0.04 3.06 3.04 1dqcA9 TYR 49 HB3 0.00 -0.03 0.00 -0.04 2.98 2.91 1dqcA9 TYR 49 HD2 0.00 0.02 0.07 -0.04 7.15 7.20 1dqcA9 TYR 49 HE2 0.00 0.00 0.01 -0.04 6.85 6.82 1dqcA9 LEU 50 H -0.04 -0.01 -0.06 -0.55 8.37 7.72 1dqcA9 LEU 50 HA -0.23 0.24 0.76 -0.75 4.35 4.37 1dqcA9 LEU 50 HB2 -0.12 -0.03 -0.08 -0.04 1.64 1.37 1dqcA9 LEU 50 HB3 -0.18 0.04 0.06 -0.04 1.64 1.53 1dqcA9 LEU 50 HG -0.78 0.22 -0.90 -0.04 1.64 0.14 1dqcA9 LEU 50 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.76 1dqcA9 LEU 50 HD23 -0.26 0.01 -0.07 -0.04 0.89 0.53 1dqcA9 LYS 51 H -0.10 0.01 -0.00 -0.55 8.42 7.77 1dqcA9 LYS 51 HA -0.30 0.01 0.32 -0.75 4.32 3.60 1dqcA9 LYS 51 HB2 -0.10 0.26 0.11 -0.04 1.87 2.09 1dqcA9 LYS 51 HB3 -0.12 -0.03 0.16 -0.04 1.79 1.76 1dqcA9 LYS 51 HG2 -0.04 0.02 -0.05 -0.04 1.46 1.35 1dqcA9 LYS 51 HG3 -0.08 -0.05 -0.22 -0.04 1.46 1.07 1dqcA9 LYS 51 HD2 -0.08 -0.06 -0.41 -0.04 1.69 1.10 1dqcA9 LYS 51 HD3 -0.07 0.09 -0.23 -0.04 1.68 1.43 1dqcA9 LYS 51 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.88 1dqcA9 LYS 51 HE3 -0.02 0.01 -0.09 -0.04 2.99 2.86 1dqcA9 VAL 52 H -0.16 0.21 0.04 -0.55 8.24 7.78 1dqcA9 VAL 52 HA -0.12 0.14 0.61 -0.75 4.13 3.99 1dqcA9 VAL 52 HB -0.07 0.01 0.02 -0.04 2.12 2.04 1dqcA9 VAL 52 HG13 -0.08 0.10 -0.27 -0.04 0.97 0.67 1dqcA9 VAL 52 HG23 -0.08 -0.03 -0.22 -0.04 0.95 0.58 1dqcA9 CYS 53 H -0.06 0.16 0.13 -0.55 8.50 8.19 1dqcA9 CYS 53 HA 0.01 -0.02 0.82 -0.75 4.58 4.63 1dqcA9 CYS 53 HB2 -0.04 -0.05 0.17 -0.04 2.97 3.01 1dqcA9 CYS 53 HB3 -0.08 -0.07 -0.04 -0.04 2.97 2.75 1dqcA9 ASP 54 H -0.04 0.35 -0.07 -0.55 8.40 8.10 1dqcA9 ASP 54 HA -0.19 0.17 0.75 -0.75 4.63 4.60 1dqcA9 ASP 54 HB2 -0.01 0.06 -0.38 -0.04 2.71 2.35 1dqcA9 ASP 54 HB3 0.03 -0.04 -0.14 -0.04 2.70 2.52 1dqcA9 TRP 55 H -0.15 0.16 0.12 -0.55 7.97 7.55 1dqcA9 TRP 55 HA -0.08 0.14 0.40 -0.75 4.62 4.33 1dqcA9 TRP 55 HB2 -0.03 -0.02 0.05 -0.04 3.23 3.19 1dqcA9 TRP 55 HB3 -0.05 0.02 0.13 -0.04 3.23 3.28 1dqcA9 TRP 55 HD1 -0.01 0.01 0.05 -0.04 7.22 7.22 1dqcA9 TRP 55 HE1 -0.01 0.04 0.01 -0.04 10.20 10.19 1dqcA9 TRP 55 HE3 -0.07 0.04 0.10 -0.04 7.59 7.61 1dqcA9 TRP 55 HZ2 -0.01 0.02 -0.01 -0.04 7.44 7.39 1dqcA9 TRP 55 HZ3 -0.04 0.05 0.00 -0.04 7.13 7.09 1dqcA9 TRP 55 HH2 -0.02 0.01 -0.02 -0.04 7.19 7.12 1dqcA9 PRO 56 HA -0.01 0.06 0.47 -0.51 4.44 4.45 1dqcA9 PRO 56 HB2 -0.07 0.10 0.02 -0.04 2.28 2.29 1dqcA9 PRO 56 HB3 -0.71 0.09 0.12 -0.04 2.02 1.47 1dqcA9 PRO 56 HG2 0.02 0.03 0.07 -0.04 2.03 2.11 1dqcA9 PRO 56 HG3 -0.05 0.12 0.10 -0.04 2.03 2.17 1dqcA9 PRO 56 HD2 0.43 0.07 0.26 -0.04 3.68 4.40 1dqcA9 PRO 56 HD3 0.13 0.24 0.26 -0.04 3.65 4.24 1dqcA9 SER 57 H 0.13 0.05 -0.30 -0.55 8.46 7.80 1dqcA9 SER 57 HA 0.04 0.21 0.52 -0.75 4.49 4.51 1dqcA9 SER 57 HB2 0.02 -0.03 -0.04 -0.04 3.95 3.85 1dqcA9 SER 57 HB3 0.00 0.05 0.09 -0.04 3.93 4.03 1dqcA9 LYS 58 H 0.13 0.12 -0.73 -0.55 8.42 7.38 1dqcA9 LYS 58 HA 0.08 0.23 0.80 -0.75 4.32 4.67 1dqcA9 LYS 58 HB2 0.14 -0.05 -0.07 -0.04 1.87 1.84 1dqcA9 LYS 58 HB3 0.12 0.03 -0.05 -0.04 1.79 1.84 1dqcA9 LYS 58 HG2 0.19 -0.22 -0.40 -0.04 1.46 0.99 1dqcA9 LYS 58 HG3 0.28 -0.05 -0.09 -0.04 1.46 1.56 1dqcA9 LYS 58 HD2 0.09 0.01 -0.08 -0.04 1.69 1.67 1dqcA9 LYS 58 HD3 0.07 0.31 -0.37 -0.04 1.68 1.65 1dqcA9 LYS 58 HE2 0.02 -0.08 -0.13 -0.04 2.99 2.75 1dqcA9 LYS 58 HE3 0.06 -0.01 -0.07 -0.04 2.99 2.94 1dqcA9 ALA 59 H 0.09 0.41 -0.07 -0.55 8.40 8.29 1dqcA9 ALA 59 HA 0.06 -0.06 0.38 -0.75 4.34 3.97 1dqcA9 ALA 59 HB3 -0.05 -0.02 0.05 -0.04 1.41 1.36 1dqcA9 GLY 60 H -0.01 0.08 -0.03 -0.55 8.43 7.92 1dqcA9 GLY 60 HA2 0.04 0.13 0.25 -0.51 4.01 3.92 1dqcA9 GLY 60 HA3 0.04 0.00 0.41 -0.51 4.01 3.95 1dqcA9 CYS 61 H -0.11 0.07 0.11 -0.55 8.50 8.02 1dqcA9 CYS 61 HA -0.09 -0.02 0.47 -0.75 4.58 4.18 1dqcA9 CYS 61 HB2 -1.25 -0.07 0.07 -0.04 2.97 1.68 1dqcA9 CYS 61 HB3 -0.02 0.30 -0.18 -0.04 2.97 3.03 1dqcA9 THR 62 H 0.07 0.03 0.04 -0.55 8.28 7.87 1dqcA9 THR 62 HA 0.01 0.27 0.79 -0.75 4.39 4.70 1dqcA9 THR 62 HB -0.00 -0.04 -0.01 -0.04 4.32 4.23 1dqcA9 THR 62 HG23 -0.00 0.02 0.03 -0.04 1.22 1.23 1dqcA9 SER 63 H 0.03 0.01 -0.07 -0.55 8.46 7.88 1dqcA9 SER 63 HA -0.13 0.16 0.41 -0.75 4.49 4.18 1dqcA9 SER 63 HB2 -0.06 -0.11 -0.80 -0.04 3.95 2.94 1dqcA9 SER 63 HB3 -0.04 0.10 -0.06 -0.04 3.93 3.88 1dqcA9 VAL 64 H -0.27 0.44 0.24 -0.55 8.24 8.10 1dqcA9 VAL 64 HA -0.07 0.14 0.39 -0.75 4.13 3.83 1dqcA9 VAL 64 HB -0.08 0.00 0.13 -0.04 2.12 2.13 1dqcA9 VAL 64 HG13 -0.25 0.01 0.09 -0.04 0.97 0.78 1dqcA9 VAL 64 HG23 -0.22 0.02 0.01 -0.04 0.95 0.72 1dqcA9 ASN 65 H -0.01 -0.04 -0.86 -0.55 8.53 7.08 1dqcA9 ASN 65 HA 0.04 0.24 0.81 -0.75 4.76 5.09 1dqcA9 ASN 65 HB2 0.13 0.04 -0.12 -0.04 2.88 2.89 1dqcA9 ASN 65 HB3 0.18 -0.18 0.10 -0.04 2.79 2.85 1dqcA9 ASN 65 HD21 0.09 0.03 -0.04 -0.04 7.03 7.06 1dqcA9 ASN 65 HD22 0.08 -0.03 -0.24 -0.04 7.74 7.51 1dqcA9 LYS 66 H 0.03 0.31 -0.15 -0.55 8.42 8.05 1dqcA9 LYS 66 HA 0.06 0.07 0.40 -0.75 4.32 4.10 1dqcA9 LYS 66 HB2 0.03 0.01 0.02 -0.04 1.87 1.89 1dqcA9 LYS 66 HB3 0.05 0.04 0.15 -0.04 1.79 1.99 1dqcA9 LYS 66 HG2 0.03 0.09 -0.04 -0.04 1.46 1.50 1dqcA9 LYS 66 HG3 0.03 -0.08 -0.30 -0.04 1.46 1.06 1dqcA9 LYS 66 HD2 0.01 -0.05 -0.29 -0.04 1.69 1.32 1dqcA9 LYS 66 HD3 0.01 -0.03 -0.08 -0.04 1.68 1.54 1dqcA9 LYS 66 HE2 0.01 -0.03 -0.15 -0.04 2.99 2.77 1dqcA9 LYS 66 HE3 -0.01 0.16 -0.18 -0.04 2.99 2.93 1dqcA9 GLU 67 H 0.03 -0.08 -0.78 -0.55 8.60 7.23 1dqcA9 GLU 67 HA 0.04 0.25 0.84 -0.75 4.29 4.67 1dqcA9 GLU 67 HB2 -0.05 -0.12 -0.06 -0.04 2.09 1.81 1dqcA9 GLU 67 HB3 -0.22 0.11 -0.08 -0.04 1.99 1.76 1dqcA9 GLU 67 HG2 0.01 0.04 0.01 -0.04 2.34 2.36 1dqcA9 GLU 67 HG3 0.02 0.08 -0.22 -0.04 2.34 2.18 1dqcA9 CYS 68 H -0.02 -0.08 -0.01 -0.55 8.50 7.84 1dqcA9 CYS 68 HA -0.28 0.02 0.35 -0.75 4.58 3.93 1dqcA9 CYS 68 HB2 0.26 -0.06 0.17 -0.04 2.97 3.30 1dqcA9 CYS 68 HB3 0.18 -0.25 -0.09 -0.04 2.97 2.78 1dqcA9 HIS 69 H -1.56 0.09 0.14 -0.55 8.41 6.52 1dqcA9 HIS 69 HA -0.85 0.00 0.32 -0.75 4.63 3.34 1dqcA9 HIS 69 HB2 -0.23 -0.00 0.15 -0.04 3.26 3.15 1dqcA9 HIS 69 HB3 -0.24 -0.05 -0.09 -0.04 3.20 2.78 1dqcA9 HIS 69 HD2 -0.17 -0.11 0.07 -0.04 6.97 6.72 1dqcA9 HIS 69 HE1 -0.06 -0.10 0.02 -0.04 7.75 7.57 1dqcA9 LEU 70 H -1.32 -0.10 -0.84 -0.55 8.37 5.56 1dqcA9 LEU 70 HA -0.31 0.25 0.84 -0.75 4.35 4.37 1dqcA9 LEU 70 HB2 -0.22 0.01 0.08 -0.04 1.64 1.46 1dqcA9 LEU 70 HB3 -0.62 0.26 -0.21 -0.04 1.64 1.03 1dqcA9 LEU 70 HG -0.05 0.01 -0.23 -0.04 1.64 1.33 1dqcA9 LEU 70 HD13 -0.07 -0.01 -0.05 -0.04 0.93 0.76 1dqcA9 LEU 70 HD23 -0.24 0.03 -0.21 -0.04 0.89 0.42 1dqcA9 TRP 71 H -1.11 0.07 -0.22 -0.55 7.97 6.16 1dqcA9 TRP 71 HA 0.01 0.29 0.82 -0.75 4.62 4.99 1dqcA9 TRP 71 HB2 0.02 0.01 0.12 -0.04 3.23 3.34 1dqcA9 TRP 71 HB3 0.02 0.05 -0.07 -0.04 3.23 3.18 1dqcA9 TRP 71 HD1 0.03 -0.05 -0.97 -0.04 7.22 6.19 1dqcA9 TRP 71 HE1 0.04 0.13 -0.17 -0.04 10.20 10.17 1dqcA9 TRP 71 HE3 0.03 0.10 -0.05 -0.04 7.59 7.64 1dqcA9 TRP 71 HZ2 0.08 0.13 0.00 -0.04 7.44 7.61 1dqcA9 TRP 71 HZ3 0.08 0.10 0.13 -0.04 7.13 7.40 1dqcA9 TRP 71 HH2 0.11 -0.02 0.09 -0.04 7.19 7.33 1dqcA9 LYS 72 H -0.06 0.12 -0.28 -0.55 8.42 7.64 1dqcA9 LYS 72 HA 0.08 0.06 0.30 -0.75 4.32 4.01 1dqcA9 LYS 72 HB2 0.15 0.08 0.23 -0.04 1.87 2.30 1dqcA9 LYS 72 HB3 0.09 0.02 0.01 -0.04 1.79 1.87 1dqcA9 LYS 72 HG2 0.05 -0.02 -0.27 -0.04 1.46 1.19 1dqcA9 LYS 72 HG3 0.10 0.05 -0.49 -0.04 1.46 1.07 1dqcA9 LYS 72 HD2 0.05 0.01 -0.05 -0.04 1.69 1.65 1dqcA9 LYS 72 HD3 0.04 0.02 -0.08 -0.04 1.68 1.61 1dqcA9 LYS 72 HE2 0.05 0.01 -0.06 -0.04 2.99 2.94 1dqcA9 LYS 72 HE3 0.06 0.01 -0.06 -0.04 2.99 2.96 1dqcA9 THR 73 H 0.28 0.69 0.32 -0.55 8.28 9.02 1dqcA9 THR 73 HA 0.27 0.10 0.30 -0.75 4.39 4.31 1dqcA9 THR 73 HB 0.07 -0.00 0.01 -0.04 4.32 4.36 1dqcA9 THR 73 HG23 0.07 0.00 0.04 -0.04 1.22 1.29