============================================================================= 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 -11.531 1.850 -4.547 -99.200 -91.000 PHE 4 1.000 -10.985 5.105 2.165 -99.200 -91.000 TYR 9 0.840 -3.616 9.119 8.411 -99.200 -91.000 TYR 22 0.840 -4.317 7.688 -3.109 -99.200 -91.000 PHE 27 1.000 1.558 -4.099 3.472 -99.200 -91.000 TYR 28 0.840 -1.586 2.631 1.405 -99.200 -91.000 HIS 31 0.900 -4.874 -6.053 11.619 -99.200 -91.000 HIS 45 0.900 9.710 -0.083 -4.506 -99.200 -91.000 TYR 46 0.840 3.374 -1.412 -4.075 -99.200 -91.000 TYR 49 0.840 1.812 -12.810 -7.680 -99.200 -91.000 TRP 55 1.040 14.899 -7.470 -4.652 -99.200 -91.000 TRP6 55 1.020 16.297 -5.970 -3.411 -99.200 -91.000 HIS 69 0.900 12.280 8.614 -2.092 -99.200 -91.000 TRP 71 1.040 6.759 9.391 4.083 -99.200 -91.000 TRP6 71 1.020 4.762 8.465 3.136 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dqcA6 TYR 1 HA 0.16 -0.03 0.17 -0.75 4.56 4.11 1dqcA6 TYR 1 HB2 0.26 0.01 0.05 -0.04 3.06 3.34 1dqcA6 TYR 1 HB3 0.44 -0.02 -0.08 -0.04 2.98 3.27 1dqcA6 TYR 1 HD2 0.11 -0.05 0.08 -0.04 7.15 7.25 1dqcA6 TYR 1 HE2 0.06 0.03 0.03 -0.04 6.85 6.92 1dqcA6 LEU 2 H 0.33 -0.01 0.12 -0.55 8.37 8.26 1dqcA6 LEU 2 HA -0.06 0.21 0.82 -0.75 4.35 4.57 1dqcA6 LEU 2 HB2 0.07 0.00 -0.15 -0.04 1.64 1.52 1dqcA6 LEU 2 HB3 -0.03 -0.04 -0.01 -0.04 1.64 1.52 1dqcA6 LEU 2 HG -0.03 -0.04 0.01 -0.04 1.64 1.54 1dqcA6 LEU 2 HD13 -0.16 0.00 -0.02 -0.04 0.93 0.71 1dqcA6 LEU 2 HD23 -0.08 0.03 0.10 -0.04 0.89 0.89 1dqcA6 ALA 3 H -0.32 -0.14 0.04 -0.55 8.40 7.43 1dqcA6 ALA 3 HA -0.40 0.08 0.32 -0.75 4.34 3.59 1dqcA6 ALA 3 HB3 -0.30 -0.01 0.12 -0.04 1.41 1.17 1dqcA6 PHE 4 H -0.10 -0.02 0.03 -0.55 8.34 7.69 1dqcA6 PHE 4 HA -0.05 -0.01 0.29 -0.75 4.62 4.10 1dqcA6 PHE 4 HB2 -0.04 -0.19 0.24 -0.04 3.15 3.12 1dqcA6 PHE 4 HB3 -0.05 0.04 -0.25 -0.04 3.06 2.76 1dqcA6 PHE 4 HD2 -0.07 -0.24 -0.30 -0.04 7.28 6.63 1dqcA6 PHE 4 HE2 -0.01 -0.08 -0.33 -0.04 7.38 6.92 1dqcA6 PHE 4 HZ -0.04 0.23 -0.24 -0.04 7.32 7.22 1dqcA6 ARG 5 H 0.32 -0.02 0.22 -0.55 8.46 8.43 1dqcA6 ARG 5 HA 0.02 0.22 0.49 -0.75 4.34 4.31 1dqcA6 ARG 5 HB2 -0.02 0.16 -0.27 -0.04 1.90 1.73 1dqcA6 ARG 5 HB3 0.04 -0.08 -0.07 -0.04 1.80 1.65 1dqcA6 ARG 5 HG2 -0.01 -0.04 0.05 -0.04 1.67 1.63 1dqcA6 ARG 5 HG3 0.02 -0.03 0.18 -0.04 1.67 1.80 1dqcA6 ARG 5 HD2 0.00 0.01 0.10 -0.04 3.22 3.29 1dqcA6 ARG 5 HD3 -0.05 0.08 0.11 -0.04 3.22 3.32 1dqcA6 CYS 6 H 0.34 0.03 0.20 -0.55 8.50 8.52 1dqcA6 CYS 6 HA 0.04 0.23 0.90 -0.75 4.58 4.99 1dqcA6 CYS 6 HB2 -0.04 -0.01 0.21 -0.04 2.97 3.09 1dqcA6 CYS 6 HB3 0.01 0.06 0.01 -0.04 2.97 3.01 1dqcA6 GLY 7 H -0.10 0.17 0.10 -0.55 8.43 8.06 1dqcA6 GLY 7 HA2 -0.08 0.14 0.20 -0.51 4.01 3.77 1dqcA6 GLY 7 HA3 -0.32 0.21 0.79 -0.51 4.01 4.19 1dqcA6 ARG 8 H -0.55 0.24 0.10 -0.55 8.46 7.71 1dqcA6 ARG 8 HA -0.46 0.08 0.31 -0.75 4.34 3.51 1dqcA6 ARG 8 HB2 -0.32 0.05 0.12 -0.04 1.90 1.71 1dqcA6 ARG 8 HB3 -0.60 -0.00 0.09 -0.04 1.80 1.24 1dqcA6 ARG 8 HG2 -0.11 0.02 -0.18 -0.04 1.67 1.35 1dqcA6 ARG 8 HG3 -0.37 -0.02 0.07 -0.04 1.67 1.31 1dqcA6 ARG 8 HD2 -0.00 0.02 0.02 -0.04 3.22 3.22 1dqcA6 ARG 8 HD3 0.13 0.00 -0.02 -0.04 3.22 3.29 1dqcA6 TYR 9 H -0.82 0.01 -0.83 -0.55 8.29 6.10 1dqcA6 TYR 9 HA -0.28 0.17 0.45 -0.75 4.56 4.15 1dqcA6 TYR 9 HB2 -0.14 0.05 -0.15 -0.04 3.06 2.78 1dqcA6 TYR 9 HB3 -0.16 0.03 0.06 -0.04 2.98 2.87 1dqcA6 TYR 9 HD2 -0.16 0.08 -0.18 -0.04 7.15 6.84 1dqcA6 TYR 9 HE2 -0.13 0.03 -0.04 -0.04 6.85 6.67 1dqcA6 SER 10 H -0.35 0.79 -0.49 -0.55 8.46 7.87 1dqcA6 SER 10 HA -0.17 0.00 0.37 -0.75 4.49 3.93 1dqcA6 SER 10 HB2 -0.10 -0.12 0.23 -0.04 3.95 3.92 1dqcA6 SER 10 HB3 -0.06 -0.23 -0.19 -0.04 3.93 3.41 1dqcA6 PRO 11 HA -1.85 0.15 0.33 -0.51 4.44 2.56 1dqcA6 PRO 11 HB2 0.01 0.02 0.04 -0.04 2.28 2.30 1dqcA6 PRO 11 HB3 -0.35 0.06 -0.00 -0.04 2.02 1.68 1dqcA6 PRO 11 HG2 0.17 0.01 -0.14 -0.04 2.03 2.03 1dqcA6 PRO 11 HG3 -0.32 0.06 -0.02 -0.04 2.03 1.71 1dqcA6 PRO 11 HD2 -0.21 0.03 -0.11 -0.04 3.68 3.34 1dqcA6 PRO 11 HD3 -0.43 0.33 -0.22 -0.04 3.65 3.28 1dqcA6 CYS 12 H -0.16 -0.02 -0.74 -0.55 8.50 7.03 1dqcA6 CYS 12 HA 0.07 0.24 0.81 -0.75 4.58 4.94 1dqcA6 CYS 12 HB2 0.03 -0.15 -0.16 -0.04 2.97 2.65 1dqcA6 CYS 12 HB3 0.06 0.09 -0.02 -0.04 2.97 3.07 1dqcA6 LEU 13 H 0.05 0.12 0.16 -0.55 8.37 8.16 1dqcA6 LEU 13 HA 0.06 0.19 0.92 -0.75 4.35 4.76 1dqcA6 LEU 13 HB2 0.02 0.05 0.05 -0.04 1.64 1.72 1dqcA6 LEU 13 HB3 0.02 0.05 0.10 -0.04 1.64 1.77 1dqcA6 LEU 13 HG 0.14 0.08 -0.47 -0.04 1.64 1.35 1dqcA6 LEU 13 HD13 0.02 0.03 -0.02 -0.04 0.93 0.93 1dqcA6 LEU 13 HD23 -0.05 0.03 0.04 -0.04 0.89 0.87 1dqcA6 ASP 14 H 0.04 -0.00 0.09 -0.55 8.40 7.97 1dqcA6 ASP 14 HA 0.01 0.21 0.86 -0.75 4.63 4.95 1dqcA6 ASP 14 HB2 0.03 -0.02 0.13 -0.04 2.71 2.80 1dqcA6 ASP 14 HB3 0.02 0.05 0.20 -0.04 2.70 2.94 1dqcA6 ASP 15 H 0.01 -0.02 -0.33 -0.55 8.40 7.52 1dqcA6 ASP 15 HA 0.04 -0.17 -0.12 -0.75 4.63 3.62 1dqcA6 ASP 15 HB2 -0.09 0.08 0.05 -0.04 2.71 2.72 1dqcA6 ASP 15 HB3 -0.07 -0.14 -0.13 -0.04 2.70 2.32 1dqcA6 GLY 16 H 0.15 0.24 0.11 -0.55 8.43 8.38 1dqcA6 GLY 16 HA2 0.13 0.03 0.45 -0.51 4.01 4.10 1dqcA6 GLY 16 HA3 0.09 0.16 0.60 -0.51 4.01 4.36 1dqcA6 PRO 17 HA 0.47 -0.05 0.60 -0.51 4.44 4.96 1dqcA6 PRO 17 HB2 -0.05 0.02 0.05 -0.04 2.28 2.26 1dqcA6 PRO 17 HB3 0.36 -0.01 0.12 -0.04 2.02 2.44 1dqcA6 PRO 17 HG2 0.02 0.02 0.22 -0.04 2.03 2.25 1dqcA6 PRO 17 HG3 0.05 0.09 0.16 -0.04 2.03 2.28 1dqcA6 PRO 17 HD2 0.09 0.11 0.24 -0.04 3.68 4.08 1dqcA6 PRO 17 HD3 0.14 0.11 0.23 -0.04 3.65 4.08 1dqcA6 ASN 18 H 0.29 0.37 0.38 -0.55 8.53 9.02 1dqcA6 ASN 18 HA 0.13 0.15 0.75 -0.75 4.76 5.05 1dqcA6 ASN 18 HB2 0.17 0.02 0.08 -0.04 2.88 3.11 1dqcA6 ASN 18 HB3 0.14 0.04 0.02 -0.04 2.79 2.95 1dqcA6 ASN 18 HD21 0.11 0.06 -0.10 -0.04 7.03 7.06 1dqcA6 ASN 18 HD22 0.09 0.01 -0.07 -0.04 7.74 7.73 1dqcA6 VAL 19 H 0.09 0.15 0.13 -0.55 8.24 8.06 1dqcA6 VAL 19 HA 0.03 -0.03 0.49 -0.75 4.13 3.86 1dqcA6 VAL 19 HB 0.09 -0.01 0.11 -0.04 2.12 2.27 1dqcA6 VAL 19 HG13 0.03 0.02 0.02 -0.04 0.97 0.99 1dqcA6 VAL 19 HG23 -0.01 0.04 -0.05 -0.04 0.95 0.89 1dqcA6 ASN 20 H -0.58 0.06 0.18 -0.55 8.53 7.64 1dqcA6 ASN 20 HA -1.58 0.12 0.53 -0.75 4.76 3.07 1dqcA6 ASN 20 HB2 -1.04 -0.03 -0.01 -0.04 2.88 1.75 1dqcA6 ASN 20 HB3 -1.02 -0.02 0.11 -0.04 2.79 1.81 1dqcA6 ASN 20 HD21 -0.46 -0.13 -0.14 -0.04 7.03 6.26 1dqcA6 ASN 20 HD22 -0.96 -0.05 0.08 -0.04 7.74 6.76 1dqcA6 LEU 21 H -0.14 0.20 0.19 -0.55 8.37 8.07 1dqcA6 LEU 21 HA -0.12 0.16 0.82 -0.75 4.35 4.46 1dqcA6 LEU 21 HB2 0.39 0.05 0.12 -0.04 1.64 2.15 1dqcA6 LEU 21 HB3 0.03 0.04 0.12 -0.04 1.64 1.79 1dqcA6 LEU 21 HG 0.07 0.07 0.01 -0.04 1.64 1.75 1dqcA6 LEU 21 HD13 -0.06 -0.01 -0.02 -0.04 0.93 0.79 1dqcA6 LEU 21 HD23 0.00 -0.03 -0.31 -0.04 0.89 0.51 1dqcA6 TYR 22 H 0.24 0.05 -0.05 -0.55 8.29 7.98 1dqcA6 TYR 22 HA 0.04 0.14 0.82 -0.75 4.56 4.81 1dqcA6 TYR 22 HB2 0.27 -0.02 0.09 -0.04 3.06 3.36 1dqcA6 TYR 22 HB3 0.13 0.04 0.18 -0.04 2.98 3.29 1dqcA6 TYR 22 HD2 0.10 -0.16 -0.12 -0.04 7.15 6.93 1dqcA6 TYR 22 HE2 0.08 0.09 -0.02 -0.04 6.85 6.96 1dqcA6 SER 23 H -0.03 0.21 -0.25 -0.55 8.46 7.85 1dqcA6 SER 23 HA -0.02 0.15 0.41 -0.75 4.49 4.28 1dqcA6 SER 23 HB2 0.33 0.14 -0.54 -0.04 3.95 3.83 1dqcA6 SER 23 HB3 0.08 0.02 -0.11 -0.04 3.93 3.87 1dqcA6 CYS 24 H -0.03 0.14 -0.04 -0.55 8.50 8.02 1dqcA6 CYS 24 HA 0.38 0.11 0.84 -0.75 4.58 5.15 1dqcA6 CYS 24 HB2 0.04 0.07 -0.03 -0.04 2.97 3.01 1dqcA6 CYS 24 HB3 0.19 -0.01 0.19 -0.04 2.97 3.30 1dqcA6 CYS 25 H 0.14 0.13 -0.20 -0.55 8.50 8.03 1dqcA6 CYS 25 HA -0.40 0.20 0.67 -0.75 4.58 4.30 1dqcA6 CYS 25 HB2 -0.05 -0.20 -0.22 -0.04 2.97 2.47 1dqcA6 CYS 25 HB3 0.04 0.02 0.07 -0.04 2.97 3.06 1dqcA6 SER 26 H 0.16 0.04 0.09 -0.55 8.46 8.21 1dqcA6 SER 26 HA 0.20 0.34 0.81 -0.75 4.49 5.09 1dqcA6 SER 26 HB2 0.25 -0.03 -0.10 -0.04 3.95 4.03 1dqcA6 SER 26 HB3 0.13 0.05 -0.89 -0.04 3.93 3.19 1dqcA6 PHE 27 H 0.45 0.26 0.17 -0.55 8.34 8.67 1dqcA6 PHE 27 HA -0.20 -0.01 0.54 -0.75 4.62 4.20 1dqcA6 PHE 27 HB2 0.02 -0.01 0.07 -0.04 3.15 3.19 1dqcA6 PHE 27 HB3 0.17 -0.04 0.06 -0.04 3.06 3.20 1dqcA6 PHE 27 HD2 0.07 0.22 -0.10 -0.04 7.28 7.43 1dqcA6 PHE 27 HE2 0.05 -0.07 -0.14 -0.04 7.38 7.18 1dqcA6 PHE 27 HZ 0.03 0.03 -0.06 -0.04 7.32 7.28 1dqcA6 TYR 28 H 0.12 0.28 0.02 -0.55 8.29 8.16 1dqcA6 TYR 28 HA -0.32 0.18 0.47 -0.75 4.56 4.14 1dqcA6 TYR 28 HB2 0.01 0.07 -0.08 -0.04 3.06 3.02 1dqcA6 TYR 28 HB3 -0.08 -0.01 -0.18 -0.04 2.98 2.67 1dqcA6 TYR 28 HD2 -0.08 0.10 -0.56 -0.04 7.15 6.58 1dqcA6 TYR 28 HE2 0.06 0.05 -0.05 -0.04 6.85 6.86 1dqcA6 ASN 29 H -0.54 0.77 -0.00 -0.55 8.53 8.21 1dqcA6 ASN 29 HA 0.24 -0.01 0.53 -0.75 4.76 4.77 1dqcA6 ASN 29 HB2 -0.31 -0.04 0.10 -0.04 2.88 2.60 1dqcA6 ASN 29 HB3 -0.21 -0.00 0.32 -0.04 2.79 2.86 1dqcA6 ASN 29 HD21 -0.13 -0.06 0.01 -0.04 7.03 6.81 1dqcA6 ASN 29 HD22 -0.24 0.01 -0.06 -0.04 7.74 7.41 1dqcA6 CYS 30 H 0.16 0.31 0.05 -0.55 8.50 8.48 1dqcA6 CYS 30 HA 0.04 0.02 0.24 -0.75 4.58 4.11 1dqcA6 CYS 30 HB2 0.11 0.07 -0.41 -0.04 2.97 2.70 1dqcA6 CYS 30 HB3 0.05 -0.23 -0.15 -0.04 2.97 2.60 1dqcA6 HIS 31 H 0.08 0.04 -0.23 -0.55 8.41 7.76 1dqcA6 HIS 31 HA 0.01 -0.00 0.58 -0.75 4.63 4.46 1dqcA6 HIS 31 HB2 -0.01 0.15 -0.32 -0.04 3.26 3.04 1dqcA6 HIS 31 HB3 -0.01 0.02 0.21 -0.04 3.20 3.37 1dqcA6 HIS 31 HD2 -0.00 0.00 -0.00 -0.04 6.97 6.92 1dqcA6 HIS 31 HE1 0.02 -0.01 0.04 -0.04 7.75 7.75 1dqcA6 LYS 32 H -0.05 0.06 0.00 -0.55 8.42 7.89 1dqcA6 LYS 32 HA -0.02 0.02 0.34 -0.75 4.32 3.91 1dqcA6 LYS 32 HB2 -0.07 -0.01 -0.06 -0.04 1.87 1.69 1dqcA6 LYS 32 HB3 -0.02 0.26 -0.22 -0.04 1.79 1.77 1dqcA6 LYS 32 HG2 -0.02 0.00 0.01 -0.04 1.46 1.41 1dqcA6 LYS 32 HG3 -0.01 0.05 0.05 -0.04 1.46 1.51 1dqcA6 LYS 32 HD2 -0.01 0.02 -0.07 -0.04 1.69 1.60 1dqcA6 LYS 32 HD3 -0.01 -0.05 -0.06 -0.04 1.68 1.52 1dqcA6 LYS 32 HE2 -0.03 -0.04 0.02 -0.04 2.99 2.90 1dqcA6 LYS 32 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.93 1dqcA6 CYS 33 H 0.00 0.07 -0.02 -0.55 8.50 8.01 1dqcA6 CYS 33 HA -0.01 -0.02 0.30 -0.75 4.58 4.10 1dqcA6 CYS 33 HB2 0.01 -0.05 -0.06 -0.04 2.97 2.84 1dqcA6 CYS 33 HB3 0.00 0.24 -0.27 -0.04 2.97 2.91 1dqcA6 LEU 34 H 0.01 -0.27 -1.27 -0.55 8.37 6.30 1dqcA6 LEU 34 HA -0.02 0.21 0.86 -0.75 4.35 4.64 1dqcA6 LEU 34 HB2 0.03 0.29 0.02 -0.04 1.64 1.94 1dqcA6 LEU 34 HB3 0.08 -0.12 0.27 -0.04 1.64 1.84 1dqcA6 LEU 34 HG -0.04 -0.00 0.01 -0.04 1.64 1.57 1dqcA6 LEU 34 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.88 1dqcA6 LEU 34 HD23 -0.01 -0.03 -0.02 -0.04 0.89 0.78 1dqcA6 ALA 35 H -0.07 1.17 0.19 -0.55 8.40 9.15 1dqcA6 ALA 35 HA -0.06 0.25 0.37 -0.75 4.34 4.14 1dqcA6 ALA 35 HB3 -0.20 -0.09 -0.31 -0.04 1.41 0.77 1dqcA6 ARG 36 H -0.11 0.76 0.21 -0.55 8.46 8.76 1dqcA6 ARG 36 HA -0.15 0.05 0.50 -0.75 4.34 3.98 1dqcA6 ARG 36 HB2 -0.12 0.09 0.05 -0.04 1.90 1.89 1dqcA6 ARG 36 HB3 -0.15 -0.08 0.14 -0.04 1.80 1.67 1dqcA6 ARG 36 HG2 -0.10 -0.03 -0.10 -0.04 1.67 1.39 1dqcA6 ARG 36 HG3 -0.12 0.01 -0.14 -0.04 1.67 1.37 1dqcA6 ARG 36 HD2 -0.10 0.04 -0.05 -0.04 3.22 3.06 1dqcA6 ARG 36 HD3 -0.09 -0.01 -0.04 -0.04 3.22 3.04 1dqcA6 LEU 37 H -0.17 0.17 0.13 -0.55 8.37 7.95 1dqcA6 LEU 37 HA -0.14 0.42 0.55 -0.75 4.35 4.42 1dqcA6 LEU 37 HB2 -0.10 -0.05 0.19 -0.04 1.64 1.64 1dqcA6 LEU 37 HB3 0.09 -0.03 -0.03 -0.04 1.64 1.64 1dqcA6 LEU 37 HG -0.21 0.11 0.04 -0.04 1.64 1.54 1dqcA6 LEU 37 HD13 -0.22 -0.01 -0.01 -0.04 0.93 0.64 1dqcA6 LEU 37 HD23 -0.18 0.02 -0.18 -0.04 0.89 0.52 1dqcA6 GLU 38 H -0.45 0.36 0.18 -0.55 8.60 8.15 1dqcA6 GLU 38 HA -0.00 0.09 0.48 -0.75 4.29 4.10 1dqcA6 GLU 38 HB2 0.40 -0.11 0.11 -0.04 2.09 2.45 1dqcA6 GLU 38 HB3 0.18 0.04 -0.03 -0.04 1.99 2.14 1dqcA6 GLU 38 HG2 -0.15 0.01 -0.18 -0.04 2.34 1.98 1dqcA6 GLU 38 HG3 -0.69 0.03 0.04 -0.04 2.34 1.68 1dqcA6 ASN 39 H 0.06 0.22 0.11 -0.55 8.53 8.37 1dqcA6 ASN 39 HA 0.12 0.04 0.39 -0.75 4.76 4.55 1dqcA6 ASN 39 HB2 0.09 0.03 0.13 -0.04 2.88 3.08 1dqcA6 ASN 39 HB3 0.06 0.06 0.20 -0.04 2.79 3.06 1dqcA6 ASN 39 HD21 0.10 0.02 0.06 -0.04 7.03 7.17 1dqcA6 ASN 39 HD22 0.12 -0.02 0.04 -0.04 7.74 7.84 1dqcA6 CYS 40 H 0.17 0.30 -0.74 -0.55 8.50 7.68 1dqcA6 CYS 40 HA 0.06 0.01 0.21 -0.75 4.58 4.11 1dqcA6 CYS 40 HB2 -0.00 0.17 -0.37 -0.04 2.97 2.73 1dqcA6 CYS 40 HB3 -0.05 -0.14 -0.07 -0.04 2.97 2.67 1dqcA6 PRO 41 HA -0.01 0.14 0.45 -0.51 4.44 4.51 1dqcA6 PRO 41 HB2 -0.05 0.06 0.00 -0.04 2.28 2.26 1dqcA6 PRO 41 HB3 -0.03 0.04 0.08 -0.04 2.02 2.07 1dqcA6 PRO 41 HG2 -0.12 0.06 -0.01 -0.04 2.03 1.91 1dqcA6 PRO 41 HG3 -0.07 0.07 0.05 -0.04 2.03 2.03 1dqcA6 PRO 41 HD2 -0.09 0.05 0.11 -0.04 3.68 3.70 1dqcA6 PRO 41 HD3 -0.03 0.10 0.13 -0.04 3.65 3.81 1dqcA6 LYS 42 H -0.09 -0.02 -0.32 -0.55 8.42 7.44 1dqcA6 LYS 42 HA -0.03 0.20 0.61 -0.75 4.32 4.34 1dqcA6 LYS 42 HB2 -0.24 -0.06 0.08 -0.04 1.87 1.61 1dqcA6 LYS 42 HB3 -0.07 0.04 0.09 -0.04 1.79 1.81 1dqcA6 LYS 42 HG2 -0.05 0.31 -0.30 -0.04 1.46 1.38 1dqcA6 LYS 42 HG3 -0.11 -0.22 -0.68 -0.04 1.46 0.41 1dqcA6 LYS 42 HD2 -0.15 -0.03 -0.05 -0.04 1.69 1.42 1dqcA6 LYS 42 HD3 -0.04 0.03 -0.05 -0.04 1.68 1.58 1dqcA6 LYS 42 HE2 -0.05 0.01 -0.04 -0.04 2.99 2.88 1dqcA6 LYS 42 HE3 -0.06 0.02 -0.08 -0.04 2.99 2.82 1dqcA6 GLY 43 H -0.01 0.31 -0.05 -0.55 8.43 8.14 1dqcA6 GLY 43 HA2 0.02 0.08 0.33 -0.51 4.01 3.93 1dqcA6 GLY 43 HA3 0.03 -0.00 0.34 -0.51 4.01 3.87 1dqcA6 LEU 44 H -0.08 -0.26 -0.86 -0.55 8.37 6.62 1dqcA6 LEU 44 HA -0.05 0.10 0.40 -0.75 4.35 4.05 1dqcA6 LEU 44 HB2 -0.18 -0.19 -0.07 -0.04 1.64 1.15 1dqcA6 LEU 44 HB3 -0.20 -0.08 -0.00 -0.04 1.64 1.32 1dqcA6 LEU 44 HG -0.70 0.26 -0.11 -0.04 1.64 1.05 1dqcA6 LEU 44 HD13 -0.46 -0.02 -0.06 -0.04 0.93 0.34 1dqcA6 LEU 44 HD23 -1.53 -0.01 -0.25 -0.04 0.89 -0.94 1dqcA6 HIS 45 H 0.07 0.72 0.18 -0.55 8.41 8.83 1dqcA6 HIS 45 HA 0.07 0.26 0.87 -0.75 4.63 5.08 1dqcA6 HIS 45 HB2 -0.04 0.27 -0.14 -0.04 3.26 3.31 1dqcA6 HIS 45 HB3 -0.24 -0.10 0.05 -0.04 3.20 2.86 1dqcA6 HIS 45 HD2 0.10 -0.06 -0.22 -0.04 6.97 6.74 1dqcA6 HIS 45 HE1 0.07 -0.01 0.12 -0.04 7.75 7.89 1dqcA6 TYR 46 H 0.13 0.08 0.06 -0.55 8.29 8.01 1dqcA6 TYR 46 HA 0.05 0.11 0.65 -0.75 4.56 4.61 1dqcA6 TYR 46 HB2 0.15 0.00 0.01 -0.04 3.06 3.18 1dqcA6 TYR 46 HB3 0.17 0.05 -0.14 -0.04 2.98 3.03 1dqcA6 TYR 46 HD2 0.06 -0.06 -0.19 -0.04 7.15 6.93 1dqcA6 TYR 46 HE2 0.07 0.06 0.07 -0.04 6.85 7.00 1dqcA6 ASN 47 H -0.01 1.08 0.50 -0.55 8.53 9.55 1dqcA6 ASN 47 HA -0.03 0.20 0.74 -0.75 4.76 4.91 1dqcA6 ASN 47 HB2 -0.05 -0.05 -0.55 -0.04 2.88 2.19 1dqcA6 ASN 47 HB3 -0.05 -0.11 -0.10 -0.04 2.79 2.48 1dqcA6 ASN 47 HD21 -0.03 -0.05 -0.37 -0.04 7.03 6.54 1dqcA6 ASN 47 HD22 0.03 0.06 -0.41 -0.04 7.74 7.39 1dqcA6 ALA 48 H 0.27 0.25 -0.26 -0.55 8.40 8.11 1dqcA6 ALA 48 HA 0.05 0.08 0.26 -0.75 4.34 3.97 1dqcA6 ALA 48 HB3 0.18 0.01 0.05 -0.04 1.41 1.61 1dqcA6 TYR 49 H 0.19 0.08 -0.52 -0.55 8.29 7.49 1dqcA6 TYR 49 HA 0.01 0.05 0.35 -0.75 4.56 4.22 1dqcA6 TYR 49 HB2 0.01 0.02 0.07 -0.04 3.06 3.11 1dqcA6 TYR 49 HB3 -0.01 0.00 -0.03 -0.04 2.98 2.90 1dqcA6 TYR 49 HD2 0.00 0.00 0.02 -0.04 7.15 7.13 1dqcA6 TYR 49 HE2 0.00 -0.01 0.01 -0.04 6.85 6.80 1dqcA6 LEU 50 H -0.04 0.90 -0.45 -0.55 8.37 8.22 1dqcA6 LEU 50 HA -0.29 0.19 0.79 -0.75 4.35 4.28 1dqcA6 LEU 50 HB2 -0.13 -0.03 0.01 -0.04 1.64 1.45 1dqcA6 LEU 50 HB3 -0.17 -0.02 0.13 -0.04 1.64 1.54 1dqcA6 LEU 50 HG -0.62 -0.11 -0.87 -0.04 1.64 0.00 1dqcA6 LEU 50 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1dqcA6 LEU 50 HD23 -0.44 0.03 -0.01 -0.04 0.89 0.43 1dqcA6 LYS 51 H -0.08 0.48 -0.09 -0.55 8.42 8.18 1dqcA6 LYS 51 HA -0.15 0.03 0.29 -0.75 4.32 3.74 1dqcA6 LYS 51 HB2 -0.08 -0.04 0.21 -0.04 1.87 1.91 1dqcA6 LYS 51 HB3 -0.06 0.02 0.02 -0.04 1.79 1.73 1dqcA6 LYS 51 HG2 -0.10 -0.12 -0.84 -0.04 1.46 0.36 1dqcA6 LYS 51 HG3 -0.11 0.15 -0.15 -0.04 1.46 1.32 1dqcA6 LYS 51 HD2 -0.05 -0.04 -0.02 -0.04 1.69 1.54 1dqcA6 LYS 51 HD3 -0.04 -0.03 0.01 -0.04 1.68 1.59 1dqcA6 LYS 51 HE2 -0.07 0.01 -0.07 -0.04 2.99 2.82 1dqcA6 LYS 51 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.86 1dqcA6 VAL 52 H -0.17 0.10 -0.87 -0.55 8.24 6.75 1dqcA6 VAL 52 HA -0.29 0.13 0.73 -0.75 4.13 3.94 1dqcA6 VAL 52 HB -0.11 -0.21 0.22 -0.04 2.12 1.98 1dqcA6 VAL 52 HG13 -0.11 0.00 -0.21 -0.04 0.97 0.61 1dqcA6 VAL 52 HG23 -0.11 -0.01 -0.07 -0.04 0.95 0.72 1dqcA6 CYS 53 H -0.10 0.17 0.18 -0.55 8.50 8.20 1dqcA6 CYS 53 HA -0.02 -0.06 1.16 -0.75 4.58 4.91 1dqcA6 CYS 53 HB2 -0.03 -0.08 0.10 -0.04 2.97 2.92 1dqcA6 CYS 53 HB3 -0.06 -0.05 0.05 -0.04 2.97 2.87 1dqcA6 ASP 54 H -0.05 0.94 0.36 -0.55 8.40 9.10 1dqcA6 ASP 54 HA -0.28 0.04 0.41 -0.75 4.63 4.05 1dqcA6 ASP 54 HB2 -0.06 0.06 -0.83 -0.04 2.71 1.84 1dqcA6 ASP 54 HB3 -0.02 0.01 -0.18 -0.04 2.70 2.47 1dqcA6 TRP 55 H -0.26 0.15 0.14 -0.55 7.97 7.45 1dqcA6 TRP 55 HA 0.03 0.14 0.41 -0.75 4.62 4.45 1dqcA6 TRP 55 HB2 -0.03 -0.03 0.06 -0.04 3.23 3.20 1dqcA6 TRP 55 HB3 -0.03 0.01 0.11 -0.04 3.23 3.27 1dqcA6 TRP 55 HD1 -0.00 0.02 0.05 -0.04 7.22 7.24 1dqcA6 TRP 55 HE1 0.00 0.03 0.02 -0.04 10.20 10.22 1dqcA6 TRP 55 HE3 0.03 0.02 0.10 -0.04 7.59 7.70 1dqcA6 TRP 55 HZ2 0.01 0.01 0.01 -0.04 7.44 7.43 1dqcA6 TRP 55 HZ3 0.03 0.07 0.01 -0.04 7.13 7.20 1dqcA6 TRP 55 HH2 0.02 0.03 0.00 -0.04 7.19 7.19 1dqcA6 PRO 56 HA -0.61 0.08 0.47 -0.51 4.44 3.87 1dqcA6 PRO 56 HB2 -0.32 0.11 -0.01 -0.04 2.28 2.03 1dqcA6 PRO 56 HB3 -1.15 0.10 0.11 -0.04 2.02 1.04 1dqcA6 PRO 56 HG2 -0.03 -0.03 0.15 -0.04 2.03 2.09 1dqcA6 PRO 56 HG3 0.05 0.14 0.11 -0.04 2.03 2.29 1dqcA6 PRO 56 HD2 0.38 0.08 0.26 -0.04 3.68 4.36 1dqcA6 PRO 56 HD3 0.47 0.22 0.23 -0.04 3.65 4.53 1dqcA6 SER 57 H -0.01 0.13 -0.00 -0.55 8.46 8.03 1dqcA6 SER 57 HA -0.06 0.13 0.28 -0.75 4.49 4.09 1dqcA6 SER 57 HB2 -0.04 0.06 0.04 -0.04 3.95 3.96 1dqcA6 SER 57 HB3 -0.06 0.00 0.09 -0.04 3.93 3.92 1dqcA6 LYS 58 H 0.07 -0.14 -1.03 -0.55 8.42 6.76 1dqcA6 LYS 58 HA 0.02 0.17 0.60 -0.75 4.32 4.37 1dqcA6 LYS 58 HB2 0.13 -0.04 -0.08 -0.04 1.87 1.84 1dqcA6 LYS 58 HB3 0.09 0.03 -0.07 -0.04 1.79 1.80 1dqcA6 LYS 58 HG2 0.15 -0.16 -0.21 -0.04 1.46 1.20 1dqcA6 LYS 58 HG3 0.27 -0.03 -0.06 -0.04 1.46 1.61 1dqcA6 LYS 58 HD2 0.05 0.11 -0.10 -0.04 1.69 1.71 1dqcA6 LYS 58 HD3 0.03 -0.00 -0.25 -0.04 1.68 1.42 1dqcA6 LYS 58 HE2 0.13 -0.04 -0.05 -0.04 2.99 2.99 1dqcA6 LYS 58 HE3 0.08 0.03 -0.04 -0.04 2.99 3.01 1dqcA6 ALA 59 H -0.01 0.56 -0.14 -0.55 8.40 8.27 1dqcA6 ALA 59 HA -0.08 -0.10 0.24 -0.75 4.34 3.64 1dqcA6 ALA 59 HB3 -0.25 -0.02 -0.01 -0.04 1.41 1.09 1dqcA6 GLY 60 H -0.24 0.09 -0.03 -0.55 8.43 7.71 1dqcA6 GLY 60 HA2 -0.06 0.12 0.21 -0.51 4.01 3.77 1dqcA6 GLY 60 HA3 -0.05 0.02 0.44 -0.51 4.01 3.91 1dqcA6 CYS 61 H -0.37 0.08 0.06 -0.55 8.50 7.73 1dqcA6 CYS 61 HA 0.48 -0.07 0.43 -0.75 4.58 4.66 1dqcA6 CYS 61 HB2 0.23 -0.05 0.05 -0.04 2.97 3.16 1dqcA6 CYS 61 HB3 -0.01 0.20 -0.34 -0.04 2.97 2.78 1dqcA6 THR 62 H 0.29 -0.03 0.05 -0.55 8.28 8.04 1dqcA6 THR 62 HA 0.04 0.27 0.79 -0.75 4.39 4.74 1dqcA6 THR 62 HB 0.04 -0.04 -0.09 -0.04 4.32 4.19 1dqcA6 THR 62 HG23 0.01 0.02 0.01 -0.04 1.22 1.22 1dqcA6 SER 63 H 0.08 -0.10 0.03 -0.55 8.46 7.91 1dqcA6 SER 63 HA -0.10 0.06 0.40 -0.75 4.49 4.09 1dqcA6 SER 63 HB2 -0.14 -0.05 -0.12 -0.04 3.95 3.59 1dqcA6 SER 63 HB3 -0.06 0.22 0.07 -0.04 3.93 4.11 1dqcA6 VAL 64 H -0.26 0.39 0.27 -0.55 8.24 8.09 1dqcA6 VAL 64 HA -0.11 0.07 0.33 -0.75 4.13 3.66 1dqcA6 VAL 64 HB -0.18 -0.02 0.09 -0.04 2.12 1.97 1dqcA6 VAL 64 HG13 -0.26 0.01 0.13 -0.04 0.97 0.81 1dqcA6 VAL 64 HG23 -0.62 -0.07 0.09 -0.04 0.95 0.32 1dqcA6 ASN 65 H -0.11 -0.06 -0.96 -0.55 8.53 6.85 1dqcA6 ASN 65 HA -0.05 0.19 0.61 -0.75 4.76 4.75 1dqcA6 ASN 65 HB2 -0.00 0.01 -0.27 -0.04 2.88 2.58 1dqcA6 ASN 65 HB3 -0.02 -0.19 -0.46 -0.04 2.79 2.07 1dqcA6 ASN 65 HD21 -0.15 -0.14 -0.06 -0.04 7.03 6.64 1dqcA6 ASN 65 HD22 -0.26 0.09 -0.06 -0.04 7.74 7.47 1dqcA6 LYS 66 H -0.04 0.33 -0.15 -0.55 8.42 8.00 1dqcA6 LYS 66 HA 0.02 0.07 0.36 -0.75 4.32 4.01 1dqcA6 LYS 66 HB2 -0.02 0.02 0.04 -0.04 1.87 1.88 1dqcA6 LYS 66 HB3 0.00 -0.03 0.18 -0.04 1.79 1.91 1dqcA6 LYS 66 HG2 0.02 0.04 0.01 -0.04 1.46 1.49 1dqcA6 LYS 66 HG3 0.02 0.03 -0.30 -0.04 1.46 1.17 1dqcA6 LYS 66 HD2 -0.02 -0.01 -0.07 -0.04 1.69 1.55 1dqcA6 LYS 66 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.57 1dqcA6 LYS 66 HE2 0.01 -0.07 -0.13 -0.04 2.99 2.76 1dqcA6 LYS 66 HE3 -0.02 0.07 -0.19 -0.04 2.99 2.81 1dqcA6 GLU 67 H -0.09 0.21 -1.02 -0.55 8.60 7.16 1dqcA6 GLU 67 HA -0.09 0.17 0.75 -0.75 4.29 4.37 1dqcA6 GLU 67 HB2 -0.17 -0.09 -0.03 -0.04 2.09 1.77 1dqcA6 GLU 67 HB3 -0.24 0.11 0.03 -0.04 1.99 1.84 1dqcA6 GLU 67 HG2 -0.06 0.06 -0.07 -0.04 2.34 2.23 1dqcA6 GLU 67 HG3 -0.06 -0.10 -0.80 -0.04 2.34 1.34 1dqcA6 CYS 68 H -0.03 0.17 -0.08 -0.55 8.50 8.01 1dqcA6 CYS 68 HA -0.19 -0.21 0.18 -0.75 4.58 3.61 1dqcA6 CYS 68 HB2 0.03 0.29 0.04 -0.04 2.97 3.28 1dqcA6 CYS 68 HB3 0.23 0.04 0.03 -0.04 2.97 3.22 1dqcA6 HIS 69 H -0.15 0.01 0.11 -0.55 8.41 7.84 1dqcA6 HIS 69 HA -0.31 -0.06 0.42 -0.75 4.63 3.93 1dqcA6 HIS 69 HB2 -0.06 0.00 0.14 -0.04 3.26 3.31 1dqcA6 HIS 69 HB3 -0.05 -0.04 0.00 -0.04 3.20 3.07 1dqcA6 HIS 69 HD2 -0.05 -0.05 0.10 -0.04 6.97 6.92 1dqcA6 HIS 69 HE1 -0.01 -0.07 -0.11 -0.04 7.75 7.52 1dqcA6 LEU 70 H -1.35 -0.03 -0.01 -0.55 8.37 6.43 1dqcA6 LEU 70 HA -0.36 0.25 0.75 -0.75 4.35 4.23 1dqcA6 LEU 70 HB2 -0.63 0.13 -0.02 -0.04 1.64 1.08 1dqcA6 LEU 70 HB3 -0.64 -0.08 0.00 -0.04 1.64 0.88 1dqcA6 LEU 70 HG -0.15 -0.03 0.15 -0.04 1.64 1.58 1dqcA6 LEU 70 HD13 -0.24 0.10 0.00 -0.04 0.93 0.76 1dqcA6 LEU 70 HD23 -0.10 -0.03 -0.00 -0.04 0.89 0.72 1dqcA6 TRP 71 H -0.66 0.05 -0.12 -0.55 7.97 6.69 1dqcA6 TRP 71 HA 0.02 0.22 0.67 -0.75 4.62 4.78 1dqcA6 TRP 71 HB2 0.02 -0.01 0.03 -0.04 3.23 3.23 1dqcA6 TRP 71 HB3 0.02 0.12 -0.12 -0.04 3.23 3.21 1dqcA6 TRP 71 HD1 0.03 -0.02 -0.17 -0.04 7.22 7.03 1dqcA6 TRP 71 HE1 0.03 0.02 0.03 -0.04 10.20 10.24 1dqcA6 TRP 71 HE3 0.03 0.08 -0.10 -0.04 7.59 7.57 1dqcA6 TRP 71 HZ2 0.04 -0.03 0.01 -0.04 7.44 7.43 1dqcA6 TRP 71 HZ3 0.06 0.07 -0.01 -0.04 7.13 7.22 1dqcA6 TRP 71 HH2 0.08 0.02 -0.01 -0.04 7.19 7.25 1dqcA6 LYS 72 H 0.24 0.17 0.06 -0.55 8.42 8.34 1dqcA6 LYS 72 HA 0.12 0.04 0.38 -0.75 4.32 4.10 1dqcA6 LYS 72 HB2 0.36 0.14 -0.14 -0.04 1.87 2.19 1dqcA6 LYS 72 HB3 0.14 0.01 0.06 -0.04 1.79 1.96 1dqcA6 LYS 72 HG2 0.06 0.04 0.03 -0.04 1.46 1.55 1dqcA6 LYS 72 HG3 0.09 -0.06 -0.19 -0.04 1.46 1.26 1dqcA6 LYS 72 HD2 0.03 0.02 -0.01 -0.04 1.69 1.68 1dqcA6 LYS 72 HD3 -0.07 0.02 -0.02 -0.04 1.68 1.56 1dqcA6 LYS 72 HE2 -0.13 -0.02 -0.06 -0.04 2.99 2.73 1dqcA6 LYS 72 HE3 0.17 0.00 -0.03 -0.04 2.99 3.09 1dqcA6 THR 73 H 0.22 0.38 0.38 -0.55 8.28 8.71 1dqcA6 THR 73 HA 0.10 0.00 0.20 -0.75 4.39 3.94 1dqcA6 THR 73 HB 0.08 -0.01 -0.02 -0.04 4.32 4.33 1dqcA6 THR 73 HG23 0.12 0.08 -0.22 -0.04 1.22 1.16