============================================================================= 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 -16.416 0.513 14.052 -99.200 -91.000 PHE 4 1.000 -16.858 4.508 5.784 -99.200 -91.000 TYR 9 0.840 -3.966 7.835 9.354 -99.200 -91.000 TYR 22 0.840 -3.309 7.929 -4.735 -99.200 -91.000 PHE 27 1.000 1.001 -4.240 3.148 -99.200 -91.000 TYR 28 0.840 -2.571 3.079 1.625 -99.200 -91.000 HIS 31 0.900 -6.348 -4.768 13.021 -99.200 -91.000 HIS 45 0.900 9.099 -0.276 -5.166 -99.200 -91.000 TYR 46 0.840 2.069 -5.470 -0.248 -99.200 -91.000 TYR 49 0.840 0.797 -14.290 -6.220 -99.200 -91.000 TRP 55 1.040 14.296 -8.090 -5.646 -99.200 -91.000 TRP6 55 1.020 16.330 -6.989 -5.020 -99.200 -91.000 HIS 69 0.900 11.529 4.976 -0.926 -99.200 -91.000 TRP 71 1.040 5.945 8.592 5.050 -99.200 -91.000 TRP6 71 1.020 6.416 6.437 4.114 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dqcA8 TYR 1 HA -0.06 -0.02 0.20 -0.75 4.56 3.92 1dqcA8 TYR 1 HB2 -0.03 -0.03 0.03 -0.04 3.06 2.99 1dqcA8 TYR 1 HB3 -0.04 -0.11 0.01 -0.04 2.98 2.79 1dqcA8 TYR 1 HD2 -0.06 -0.11 -0.20 -0.04 7.15 6.75 1dqcA8 TYR 1 HE2 -0.05 -0.07 -0.09 -0.04 6.85 6.60 1dqcA8 LEU 2 H 0.04 0.09 0.03 -0.55 8.37 7.99 1dqcA8 LEU 2 HA -0.20 -0.13 0.40 -0.75 4.35 3.67 1dqcA8 LEU 2 HB2 -0.58 -0.10 -0.01 -0.04 1.64 0.91 1dqcA8 LEU 2 HB3 -0.29 -0.01 -0.57 -0.04 1.64 0.73 1dqcA8 LEU 2 HG -0.69 0.35 0.18 -0.04 1.64 1.44 1dqcA8 LEU 2 HD13 -2.11 -0.04 -0.66 -0.04 0.93 -1.92 1dqcA8 LEU 2 HD23 -0.29 -0.04 -0.11 -0.04 0.89 0.41 1dqcA8 ALA 3 H -0.21 0.01 0.15 -0.55 8.40 7.80 1dqcA8 ALA 3 HA -0.08 0.19 0.64 -0.75 4.34 4.33 1dqcA8 ALA 3 HB3 0.08 -0.03 0.08 -0.04 1.41 1.51 1dqcA8 PHE 4 H -0.11 -0.07 0.12 -0.55 8.34 7.73 1dqcA8 PHE 4 HA -0.03 0.24 0.48 -0.75 4.62 4.55 1dqcA8 PHE 4 HB2 -0.04 -0.19 0.25 -0.04 3.15 3.13 1dqcA8 PHE 4 HB3 -0.01 0.12 0.20 -0.04 3.06 3.32 1dqcA8 PHE 4 HD2 -0.03 -0.01 0.01 -0.04 7.28 7.20 1dqcA8 PHE 4 HE2 -0.03 0.01 -0.02 -0.04 7.38 7.31 1dqcA8 PHE 4 HZ -0.03 0.03 -0.03 -0.04 7.32 7.25 1dqcA8 ARG 5 H 0.36 0.12 0.14 -0.55 8.46 8.53 1dqcA8 ARG 5 HA 0.12 -0.03 0.33 -0.75 4.34 4.01 1dqcA8 ARG 5 HB2 -0.05 -0.11 -0.37 -0.04 1.90 1.32 1dqcA8 ARG 5 HB3 -0.19 0.42 0.20 -0.04 1.80 2.19 1dqcA8 ARG 5 HG2 -0.06 0.02 0.00 -0.04 1.67 1.59 1dqcA8 ARG 5 HG3 -0.05 0.01 0.14 -0.04 1.67 1.72 1dqcA8 ARG 5 HD2 0.02 -0.00 0.03 -0.04 3.22 3.23 1dqcA8 ARG 5 HD3 0.03 -0.05 0.10 -0.04 3.22 3.26 1dqcA8 CYS 6 H -0.00 0.04 -0.52 -0.55 8.50 7.47 1dqcA8 CYS 6 HA -0.03 0.22 0.67 -0.75 4.58 4.69 1dqcA8 CYS 6 HB2 0.01 -0.19 -0.39 -0.04 2.97 2.35 1dqcA8 CYS 6 HB3 0.07 0.05 0.02 -0.04 2.97 3.08 1dqcA8 GLY 7 H -0.08 0.01 -0.24 -0.55 8.43 7.57 1dqcA8 GLY 7 HA2 -0.19 0.06 0.24 -0.51 4.01 3.61 1dqcA8 GLY 7 HA3 -0.40 0.16 0.59 -0.51 4.01 3.85 1dqcA8 ARG 8 H -0.70 0.25 0.14 -0.55 8.46 7.59 1dqcA8 ARG 8 HA -0.29 0.06 0.42 -0.75 4.34 3.78 1dqcA8 ARG 8 HB2 -0.30 -0.01 0.10 -0.04 1.90 1.65 1dqcA8 ARG 8 HB3 -0.40 0.07 0.04 -0.04 1.80 1.46 1dqcA8 ARG 8 HG2 -0.27 0.04 0.01 -0.04 1.67 1.41 1dqcA8 ARG 8 HG3 -0.63 -0.01 0.17 -0.04 1.67 1.16 1dqcA8 ARG 8 HD2 -0.02 -0.05 0.01 -0.04 3.22 3.12 1dqcA8 ARG 8 HD3 -0.15 0.02 0.01 -0.04 3.22 3.06 1dqcA8 TYR 9 H -0.55 0.15 -1.01 -0.55 8.29 6.34 1dqcA8 TYR 9 HA -0.19 0.26 0.65 -0.75 4.56 4.53 1dqcA8 TYR 9 HB2 -0.09 0.10 -0.06 -0.04 3.06 2.98 1dqcA8 TYR 9 HB3 -0.10 0.01 0.09 -0.04 2.98 2.95 1dqcA8 TYR 9 HD2 -0.14 0.15 -0.35 -0.04 7.15 6.76 1dqcA8 TYR 9 HE2 -0.10 0.00 -0.04 -0.04 6.85 6.67 1dqcA8 SER 10 H -0.08 0.29 -0.54 -0.55 8.46 7.58 1dqcA8 SER 10 HA 0.03 0.02 0.31 -0.75 4.49 4.09 1dqcA8 SER 10 HB2 0.02 0.26 -0.34 -0.04 3.95 3.85 1dqcA8 SER 10 HB3 0.01 -0.33 -0.03 -0.04 3.93 3.54 1dqcA8 PRO 11 HA 0.04 0.10 0.46 -0.51 4.44 4.52 1dqcA8 PRO 11 HB2 0.17 0.01 0.05 -0.04 2.28 2.47 1dqcA8 PRO 11 HB3 0.06 0.03 0.07 -0.04 2.02 2.13 1dqcA8 PRO 11 HG2 0.30 0.02 -0.16 -0.04 2.03 2.14 1dqcA8 PRO 11 HG3 -0.11 0.09 -0.05 -0.04 2.03 1.92 1dqcA8 PRO 11 HD2 -0.00 0.10 -0.27 -0.04 3.68 3.47 1dqcA8 PRO 11 HD3 -0.12 0.02 -0.41 -0.04 3.65 3.10 1dqcA8 CYS 12 H 0.09 -0.02 -0.78 -0.55 8.50 7.25 1dqcA8 CYS 12 HA 0.09 0.21 0.76 -0.75 4.58 4.88 1dqcA8 CYS 12 HB2 0.10 0.03 -0.19 -0.04 2.97 2.87 1dqcA8 CYS 12 HB3 0.10 -0.11 0.01 -0.04 2.97 2.94 1dqcA8 LEU 13 H 0.08 0.05 0.14 -0.55 8.37 8.09 1dqcA8 LEU 13 HA 0.15 0.17 0.87 -0.75 4.35 4.79 1dqcA8 LEU 13 HB2 0.07 -0.03 0.08 -0.04 1.64 1.72 1dqcA8 LEU 13 HB3 0.08 0.03 0.07 -0.04 1.64 1.77 1dqcA8 LEU 13 HG 0.10 0.07 -0.35 -0.04 1.64 1.42 1dqcA8 LEU 13 HD13 0.03 0.01 -0.04 -0.04 0.93 0.89 1dqcA8 LEU 13 HD23 0.10 -0.00 0.03 -0.04 0.89 0.98 1dqcA8 ASP 14 H 0.08 -0.14 0.01 -0.55 8.40 7.81 1dqcA8 ASP 14 HA 0.07 0.28 0.83 -0.75 4.63 5.05 1dqcA8 ASP 14 HB2 0.06 0.01 -0.02 -0.04 2.71 2.72 1dqcA8 ASP 14 HB3 0.06 -0.06 0.16 -0.04 2.70 2.81 1dqcA8 ASP 15 H 0.06 0.16 0.01 -0.55 8.40 8.07 1dqcA8 ASP 15 HA 0.10 0.02 0.27 -0.75 4.63 4.27 1dqcA8 ASP 15 HB2 0.05 0.08 0.15 -0.04 2.71 2.95 1dqcA8 ASP 15 HB3 0.07 -0.01 -0.30 -0.04 2.70 2.42 1dqcA8 GLY 16 H 0.09 -0.01 0.04 -0.55 8.43 8.01 1dqcA8 GLY 16 HA2 0.07 0.30 0.97 -0.51 4.01 4.83 1dqcA8 GLY 16 HA3 0.06 -0.02 0.29 -0.51 4.01 3.83 1dqcA8 PRO 17 HA 0.42 0.02 0.59 -0.51 4.44 4.96 1dqcA8 PRO 17 HB2 -0.45 -0.02 -0.01 -0.04 2.28 1.75 1dqcA8 PRO 17 HB3 0.31 0.06 0.08 -0.04 2.02 2.42 1dqcA8 PRO 17 HG2 0.00 0.02 0.18 -0.04 2.03 2.18 1dqcA8 PRO 17 HG3 0.04 0.09 0.12 -0.04 2.03 2.24 1dqcA8 PRO 17 HD2 0.05 0.07 0.24 -0.04 3.68 4.00 1dqcA8 PRO 17 HD3 0.08 0.20 0.22 -0.04 3.65 4.12 1dqcA8 ASN 18 H 0.30 0.72 0.40 -0.55 8.53 9.40 1dqcA8 ASN 18 HA 0.11 0.14 0.88 -0.75 4.76 5.13 1dqcA8 ASN 18 HB2 0.17 0.05 0.12 -0.04 2.88 3.18 1dqcA8 ASN 18 HB3 0.10 0.05 -0.02 -0.04 2.79 2.88 1dqcA8 ASN 18 HD21 0.11 0.00 -0.04 -0.04 7.03 7.06 1dqcA8 ASN 18 HD22 0.08 -0.07 -0.07 -0.04 7.74 7.64 1dqcA8 VAL 19 H 0.12 0.14 0.13 -0.55 8.24 8.09 1dqcA8 VAL 19 HA 0.15 -0.01 0.47 -0.75 4.13 3.99 1dqcA8 VAL 19 HB 0.26 -0.04 0.08 -0.04 2.12 2.38 1dqcA8 VAL 19 HG13 0.05 0.01 0.02 -0.04 0.97 1.02 1dqcA8 VAL 19 HG23 0.14 -0.00 -0.06 -0.04 0.95 0.99 1dqcA8 ASN 20 H -0.02 0.11 0.19 -0.55 8.53 8.27 1dqcA8 ASN 20 HA -0.76 0.16 0.62 -0.75 4.76 4.02 1dqcA8 ASN 20 HB2 -0.76 0.07 0.14 -0.04 2.88 2.29 1dqcA8 ASN 20 HB3 -0.13 0.14 0.17 -0.04 2.79 2.93 1dqcA8 ASN 20 HD21 0.06 0.02 -0.31 -0.04 7.03 6.76 1dqcA8 ASN 20 HD22 -0.02 0.32 0.09 -0.04 7.74 8.08 1dqcA8 LEU 21 H -0.09 0.20 0.13 -0.55 8.37 8.07 1dqcA8 LEU 21 HA -0.07 0.22 0.67 -0.75 4.35 4.41 1dqcA8 LEU 21 HB2 0.22 0.00 0.08 -0.04 1.64 1.91 1dqcA8 LEU 21 HB3 -0.12 0.03 0.17 -0.04 1.64 1.68 1dqcA8 LEU 21 HG 0.02 0.02 -0.02 -0.04 1.64 1.62 1dqcA8 LEU 21 HD13 -0.05 0.04 -0.04 -0.04 0.93 0.84 1dqcA8 LEU 21 HD23 -0.03 0.00 -0.40 -0.04 0.89 0.42 1dqcA8 TYR 22 H 0.10 0.07 -0.11 -0.55 8.29 7.80 1dqcA8 TYR 22 HA -0.02 0.06 0.80 -0.75 4.56 4.64 1dqcA8 TYR 22 HB2 -0.01 0.00 0.00 -0.04 3.06 3.01 1dqcA8 TYR 22 HB3 -0.02 0.07 0.13 -0.04 2.98 3.12 1dqcA8 TYR 22 HD2 -0.05 -0.15 -0.16 -0.04 7.15 6.75 1dqcA8 TYR 22 HE2 -0.02 0.02 -0.02 -0.04 6.85 6.79 1dqcA8 SER 23 H 0.01 0.02 -0.27 -0.55 8.46 7.67 1dqcA8 SER 23 HA 0.02 0.30 0.52 -0.75 4.49 4.58 1dqcA8 SER 23 HB2 -0.03 -0.05 -0.41 -0.04 3.95 3.42 1dqcA8 SER 23 HB3 -0.09 -0.03 0.19 -0.04 3.93 3.96 1dqcA8 CYS 24 H 0.06 0.60 -0.02 -0.55 8.50 8.59 1dqcA8 CYS 24 HA 0.16 -0.01 0.33 -0.75 4.58 4.31 1dqcA8 CYS 24 HB2 0.14 0.15 0.19 -0.04 2.97 3.40 1dqcA8 CYS 24 HB3 0.40 0.04 0.28 -0.04 2.97 3.65 1dqcA8 CYS 25 H 0.09 0.84 0.15 -0.55 8.50 9.03 1dqcA8 CYS 25 HA -0.05 0.23 0.73 -0.75 4.58 4.73 1dqcA8 CYS 25 HB2 0.14 -0.05 -0.12 -0.04 2.97 2.90 1dqcA8 CYS 25 HB3 0.22 0.01 -0.04 -0.04 2.97 3.12 1dqcA8 SER 26 H 0.07 0.17 0.15 -0.55 8.46 8.31 1dqcA8 SER 26 HA 0.12 0.55 0.84 -0.75 4.49 5.24 1dqcA8 SER 26 HB2 0.01 -0.08 -0.08 -0.04 3.95 3.76 1dqcA8 SER 26 HB3 -0.01 -0.07 -0.82 -0.04 3.93 2.99 1dqcA8 PHE 27 H 0.00 0.38 0.14 -0.55 8.34 8.31 1dqcA8 PHE 27 HA -0.13 -0.11 0.71 -0.75 4.62 4.34 1dqcA8 PHE 27 HB2 -0.71 0.01 -0.04 -0.04 3.15 2.38 1dqcA8 PHE 27 HB3 -0.91 -0.04 -0.00 -0.04 3.06 2.07 1dqcA8 PHE 27 HD2 -0.36 0.26 -0.29 -0.04 7.28 6.85 1dqcA8 PHE 27 HE2 -0.03 -0.02 -0.14 -0.04 7.38 7.15 1dqcA8 PHE 27 HZ -0.02 0.05 -0.06 -0.04 7.32 7.25 1dqcA8 TYR 28 H 0.16 0.19 0.10 -0.55 8.29 8.18 1dqcA8 TYR 28 HA -0.18 0.11 0.23 -0.75 4.56 3.97 1dqcA8 TYR 28 HB2 0.06 0.04 0.02 -0.04 3.06 3.15 1dqcA8 TYR 28 HB3 0.01 -0.03 -0.16 -0.04 2.98 2.76 1dqcA8 TYR 28 HD2 -0.06 -0.03 -0.29 -0.04 7.15 6.73 1dqcA8 TYR 28 HE2 -0.11 0.01 -0.03 -0.04 6.85 6.69 1dqcA8 ASN 29 H -0.26 0.64 -0.01 -0.55 8.53 8.36 1dqcA8 ASN 29 HA 0.34 -0.06 0.56 -0.75 4.76 4.84 1dqcA8 ASN 29 HB2 -0.41 -0.01 0.11 -0.04 2.88 2.54 1dqcA8 ASN 29 HB3 -0.11 -0.05 0.28 -0.04 2.79 2.87 1dqcA8 ASN 29 HD21 0.41 -0.09 -0.02 -0.04 7.03 7.30 1dqcA8 ASN 29 HD22 0.17 0.02 -0.08 -0.04 7.74 7.81 1dqcA8 CYS 30 H 0.19 0.30 0.04 -0.55 8.50 8.48 1dqcA8 CYS 30 HA 0.10 0.00 0.22 -0.75 4.58 4.15 1dqcA8 CYS 30 HB2 0.12 -0.13 0.08 -0.04 2.97 2.99 1dqcA8 CYS 30 HB3 0.11 -0.10 -0.16 -0.04 2.97 2.77 1dqcA8 HIS 31 H 0.12 0.07 -0.17 -0.55 8.41 7.88 1dqcA8 HIS 31 HA 0.04 0.06 0.57 -0.75 4.63 4.55 1dqcA8 HIS 31 HB2 0.03 0.09 -0.22 -0.04 3.26 3.13 1dqcA8 HIS 31 HB3 0.01 0.19 0.05 -0.04 3.20 3.41 1dqcA8 HIS 31 HD2 0.01 -0.01 -0.00 -0.04 6.97 6.92 1dqcA8 HIS 31 HE1 0.00 -0.03 -0.03 -0.04 7.75 7.65 1dqcA8 LYS 32 H 0.15 0.22 0.04 -0.55 8.42 8.28 1dqcA8 LYS 32 HA 0.11 0.02 0.35 -0.75 4.32 4.05 1dqcA8 LYS 32 HB2 0.11 0.19 -0.41 -0.04 1.87 1.71 1dqcA8 LYS 32 HB3 0.04 0.04 0.16 -0.04 1.79 1.99 1dqcA8 LYS 32 HG2 0.04 0.02 -0.01 -0.04 1.46 1.47 1dqcA8 LYS 32 HG3 0.12 -0.04 -0.03 -0.04 1.46 1.47 1dqcA8 LYS 32 HD2 0.14 -0.02 -0.08 -0.04 1.69 1.69 1dqcA8 LYS 32 HD3 0.24 0.05 -0.11 -0.04 1.68 1.83 1dqcA8 LYS 32 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.94 1dqcA8 LYS 32 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.89 1dqcA8 CYS 33 H 0.06 0.04 -0.00 -0.55 8.50 8.05 1dqcA8 CYS 33 HA 0.02 -0.04 0.29 -0.75 4.58 4.09 1dqcA8 CYS 33 HB2 -0.02 0.16 0.04 -0.04 2.97 3.12 1dqcA8 CYS 33 HB3 0.02 0.22 -0.18 -0.04 2.97 2.99 1dqcA8 LEU 34 H 0.00 -0.22 -1.27 -0.55 8.37 6.33 1dqcA8 LEU 34 HA -0.06 0.14 0.87 -0.75 4.35 4.55 1dqcA8 LEU 34 HB2 -0.28 0.17 0.02 -0.04 1.64 1.51 1dqcA8 LEU 34 HB3 -0.18 -0.05 0.24 -0.04 1.64 1.62 1dqcA8 LEU 34 HG -0.25 -0.03 0.04 -0.04 1.64 1.36 1dqcA8 LEU 34 HD13 -0.00 -0.05 -0.10 -0.04 0.93 0.74 1dqcA8 LEU 34 HD23 -0.12 -0.01 -0.02 -0.04 0.89 0.71 1dqcA8 ALA 35 H 0.01 0.62 -0.04 -0.55 8.40 8.44 1dqcA8 ALA 35 HA -0.01 0.37 0.37 -0.75 4.34 4.32 1dqcA8 ALA 35 HB3 -0.10 0.02 -0.37 -0.04 1.41 0.92 1dqcA8 ARG 36 H -0.06 0.53 -0.09 -0.55 8.46 8.28 1dqcA8 ARG 36 HA -0.14 0.03 0.49 -0.75 4.34 3.97 1dqcA8 ARG 36 HB2 -0.07 0.05 0.00 -0.04 1.90 1.84 1dqcA8 ARG 36 HB3 -0.09 -0.02 0.04 -0.04 1.80 1.68 1dqcA8 ARG 36 HG2 -0.06 -0.01 -0.12 -0.04 1.67 1.43 1dqcA8 ARG 36 HG3 -0.09 -0.03 -0.00 -0.04 1.67 1.51 1dqcA8 ARG 36 HD2 -0.08 0.03 -0.05 -0.04 3.22 3.07 1dqcA8 ARG 36 HD3 -0.05 -0.01 -0.04 -0.04 3.22 3.08 1dqcA8 LEU 37 H -0.14 0.12 0.12 -0.55 8.37 7.92 1dqcA8 LEU 37 HA -0.27 0.40 0.42 -0.75 4.35 4.15 1dqcA8 LEU 37 HB2 -0.06 -0.05 0.13 -0.04 1.64 1.61 1dqcA8 LEU 37 HB3 -0.10 -0.04 -0.14 -0.04 1.64 1.33 1dqcA8 LEU 37 HG -0.26 0.05 -0.20 -0.04 1.64 1.19 1dqcA8 LEU 37 HD13 -0.25 0.01 0.02 -0.04 0.93 0.67 1dqcA8 LEU 37 HD23 -0.06 -0.00 -0.09 -0.04 0.89 0.70 1dqcA8 GLU 38 H -0.81 0.48 0.22 -0.55 8.60 7.94 1dqcA8 GLU 38 HA -0.10 0.03 0.55 -0.75 4.29 4.02 1dqcA8 GLU 38 HB2 -0.25 -0.10 0.15 -0.04 2.09 1.85 1dqcA8 GLU 38 HB3 0.03 0.04 0.04 -0.04 1.99 2.06 1dqcA8 GLU 38 HG2 -1.73 0.10 0.10 -0.04 2.34 0.77 1dqcA8 GLU 38 HG3 -0.21 -0.00 -0.01 -0.04 2.34 2.07 1dqcA8 ASN 39 H 0.04 0.10 0.14 -0.55 8.53 8.27 1dqcA8 ASN 39 HA 0.14 0.13 0.32 -0.75 4.76 4.60 1dqcA8 ASN 39 HB2 0.07 -0.02 0.13 -0.04 2.88 3.02 1dqcA8 ASN 39 HB3 0.13 0.00 0.07 -0.04 2.79 2.95 1dqcA8 ASN 39 HD21 0.00 0.02 -0.01 -0.04 7.03 7.00 1dqcA8 ASN 39 HD22 0.01 -0.04 -0.07 -0.04 7.74 7.60 1dqcA8 CYS 40 H 0.07 0.13 0.11 -0.55 8.50 8.26 1dqcA8 CYS 40 HA 0.06 0.16 0.79 -0.75 4.58 4.84 1dqcA8 CYS 40 HB2 0.02 0.11 0.01 -0.04 2.97 3.06 1dqcA8 CYS 40 HB3 -0.02 -0.20 -0.03 -0.04 2.97 2.68 1dqcA8 PRO 41 HA -0.03 0.09 0.47 -0.51 4.44 4.46 1dqcA8 PRO 41 HB2 -0.08 0.02 0.02 -0.04 2.28 2.20 1dqcA8 PRO 41 HB3 -0.04 0.06 0.09 -0.04 2.02 2.09 1dqcA8 PRO 41 HG2 -0.16 -0.03 0.12 -0.04 2.03 1.92 1dqcA8 PRO 41 HG3 -0.07 0.08 0.08 -0.04 2.03 2.08 1dqcA8 PRO 41 HD2 -0.06 0.08 0.16 -0.04 3.68 3.82 1dqcA8 PRO 41 HD3 -0.01 0.19 0.17 -0.04 3.65 3.96 1dqcA8 LYS 42 H -0.03 0.18 0.16 -0.55 8.42 8.17 1dqcA8 LYS 42 HA -0.04 0.02 0.41 -0.75 4.32 3.97 1dqcA8 LYS 42 HB2 -0.06 -0.06 -0.31 -0.04 1.87 1.40 1dqcA8 LYS 42 HB3 -0.09 0.03 0.36 -0.04 1.79 2.04 1dqcA8 LYS 42 HG2 -0.02 -0.01 0.03 -0.04 1.46 1.42 1dqcA8 LYS 42 HG3 -0.02 -0.01 -0.02 -0.04 1.46 1.37 1dqcA8 LYS 42 HD2 -0.04 -0.00 -0.25 -0.04 1.69 1.36 1dqcA8 LYS 42 HD3 -0.04 0.01 -0.28 -0.04 1.68 1.33 1dqcA8 LYS 42 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.88 1dqcA8 LYS 42 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.91 1dqcA8 GLY 43 H -0.09 0.40 0.22 -0.55 8.43 8.42 1dqcA8 GLY 43 HA2 0.02 0.10 0.33 -0.51 4.01 3.95 1dqcA8 GLY 43 HA3 -0.06 -0.01 0.33 -0.51 4.01 3.76 1dqcA8 LEU 44 H -0.10 0.19 -0.04 -0.55 8.37 7.87 1dqcA8 LEU 44 HA -0.12 0.00 0.45 -0.75 4.35 3.93 1dqcA8 LEU 44 HB2 -0.16 0.02 0.10 -0.04 1.64 1.55 1dqcA8 LEU 44 HB3 -0.18 0.05 -0.09 -0.04 1.64 1.37 1dqcA8 LEU 44 HG -0.49 -0.03 -0.03 -0.04 1.64 1.06 1dqcA8 LEU 44 HD13 -0.53 0.00 -0.01 -0.04 0.93 0.35 1dqcA8 LEU 44 HD23 -0.96 -0.01 -0.30 -0.04 0.89 -0.42 1dqcA8 HIS 45 H 0.11 0.44 0.13 -0.55 8.41 8.55 1dqcA8 HIS 45 HA 0.13 0.22 0.60 -0.75 4.63 4.83 1dqcA8 HIS 45 HB2 0.09 0.18 0.02 -0.04 3.26 3.52 1dqcA8 HIS 45 HB3 0.11 -0.10 0.14 -0.04 3.20 3.30 1dqcA8 HIS 45 HD2 0.10 -0.18 -0.14 -0.04 6.97 6.70 1dqcA8 HIS 45 HE1 0.14 -0.04 0.08 -0.04 7.75 7.88 1dqcA8 TYR 46 H 0.37 0.05 0.04 -0.55 8.29 8.20 1dqcA8 TYR 46 HA 0.11 0.24 0.78 -0.75 4.56 4.94 1dqcA8 TYR 46 HB2 0.30 0.10 -0.08 -0.04 3.06 3.34 1dqcA8 TYR 46 HB3 0.18 -0.10 -0.03 -0.04 2.98 2.99 1dqcA8 TYR 46 HD2 0.08 0.03 -0.21 -0.04 7.15 7.01 1dqcA8 TYR 46 HE2 -0.45 -0.01 -0.32 -0.04 6.85 6.03 1dqcA8 ASN 47 H -1.07 0.88 0.19 -0.55 8.53 7.99 1dqcA8 ASN 47 HA -0.32 0.23 0.85 -0.75 4.76 4.76 1dqcA8 ASN 47 HB2 -0.18 0.09 -0.41 -0.04 2.88 2.34 1dqcA8 ASN 47 HB3 -0.25 -0.20 0.06 -0.04 2.79 2.36 1dqcA8 ASN 47 HD21 -0.03 -0.39 -0.07 -0.04 7.03 6.50 1dqcA8 ASN 47 HD22 0.04 0.18 -0.05 -0.04 7.74 7.87 1dqcA8 ALA 48 H -0.47 0.28 -0.05 -0.55 8.40 7.62 1dqcA8 ALA 48 HA -0.11 0.09 0.31 -0.75 4.34 3.87 1dqcA8 ALA 48 HB3 0.11 0.02 0.08 -0.04 1.41 1.57 1dqcA8 TYR 49 H -0.06 0.01 -0.70 -0.55 8.29 7.00 1dqcA8 TYR 49 HA -0.07 0.10 0.48 -0.75 4.56 4.32 1dqcA8 TYR 49 HB2 -0.07 0.02 0.05 -0.04 3.06 3.01 1dqcA8 TYR 49 HB3 -0.10 -0.01 -0.01 -0.04 2.98 2.82 1dqcA8 TYR 49 HD2 -0.04 -0.00 -0.01 -0.04 7.15 7.06 1dqcA8 TYR 49 HE2 -0.02 -0.01 -0.00 -0.04 6.85 6.78 1dqcA8 LEU 50 H -0.17 0.39 -0.14 -0.55 8.37 7.90 1dqcA8 LEU 50 HA -0.23 0.22 0.80 -0.75 4.35 4.38 1dqcA8 LEU 50 HB2 -0.10 -0.04 -0.00 -0.04 1.64 1.46 1dqcA8 LEU 50 HB3 -0.10 0.01 0.11 -0.04 1.64 1.61 1dqcA8 LEU 50 HG -0.25 -0.10 -0.84 -0.04 1.64 0.40 1dqcA8 LEU 50 HD13 0.10 -0.00 -0.10 -0.04 0.93 0.89 1dqcA8 LEU 50 HD23 -0.17 0.01 -0.04 -0.04 0.89 0.65 1dqcA8 LYS 51 H -0.17 0.20 -0.23 -0.55 8.42 7.67 1dqcA8 LYS 51 HA -0.00 -0.04 0.23 -0.75 4.32 3.76 1dqcA8 LYS 51 HB2 0.00 -0.04 0.16 -0.04 1.87 1.95 1dqcA8 LYS 51 HB3 -0.04 0.02 -0.05 -0.04 1.79 1.68 1dqcA8 LYS 51 HG2 -0.06 -0.07 -0.74 -0.04 1.46 0.55 1dqcA8 LYS 51 HG3 -0.00 0.10 0.01 -0.04 1.46 1.53 1dqcA8 LYS 51 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 1dqcA8 LYS 51 HD3 0.03 -0.03 0.03 -0.04 1.68 1.67 1dqcA8 LYS 51 HE2 -0.03 0.01 -0.06 -0.04 2.99 2.88 1dqcA8 LYS 51 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.87 1dqcA8 VAL 52 H -0.26 0.11 -0.40 -0.55 8.24 7.13 1dqcA8 VAL 52 HA 0.14 0.17 0.75 -0.75 4.13 4.44 1dqcA8 VAL 52 HB 0.01 -0.09 0.15 -0.04 2.12 2.15 1dqcA8 VAL 52 HG13 0.01 0.03 -0.20 -0.04 0.97 0.77 1dqcA8 VAL 52 HG23 -0.08 -0.00 -0.12 -0.04 0.95 0.71 1dqcA8 CYS 53 H 0.06 0.13 0.17 -0.55 8.50 8.31 1dqcA8 CYS 53 HA 0.12 0.16 0.98 -0.75 4.58 5.09 1dqcA8 CYS 53 HB2 0.04 -0.09 0.16 -0.04 2.97 3.03 1dqcA8 CYS 53 HB3 -0.00 -0.04 0.01 -0.04 2.97 2.90 1dqcA8 ASP 54 H 0.02 0.99 0.18 -0.55 8.40 9.04 1dqcA8 ASP 54 HA -0.21 0.05 0.51 -0.75 4.63 4.22 1dqcA8 ASP 54 HB2 -0.02 0.10 -0.71 -0.04 2.71 2.04 1dqcA8 ASP 54 HB3 0.05 0.01 -0.29 -0.04 2.70 2.42 1dqcA8 TRP 55 H -0.28 0.14 0.15 -0.55 7.97 7.43 1dqcA8 TRP 55 HA 0.10 0.13 0.43 -0.75 4.62 4.53 1dqcA8 TRP 55 HB2 0.04 -0.17 0.11 -0.04 3.23 3.17 1dqcA8 TRP 55 HB3 0.06 0.05 0.19 -0.04 3.23 3.49 1dqcA8 TRP 55 HD1 0.03 -0.00 0.10 -0.04 7.22 7.30 1dqcA8 TRP 55 HE1 0.02 0.05 0.05 -0.04 10.20 10.28 1dqcA8 TRP 55 HE3 0.05 0.02 0.08 -0.04 7.59 7.70 1dqcA8 TRP 55 HZ2 0.02 0.02 0.02 -0.04 7.44 7.46 1dqcA8 TRP 55 HZ3 0.03 0.03 0.01 -0.04 7.13 7.15 1dqcA8 TRP 55 HH2 0.02 0.02 0.01 -0.04 7.19 7.19 1dqcA8 PRO 56 HA 0.12 0.11 0.54 -0.51 4.44 4.70 1dqcA8 PRO 56 HB2 0.08 0.06 0.05 -0.04 2.28 2.43 1dqcA8 PRO 56 HB3 0.42 0.13 0.18 -0.04 2.02 2.71 1dqcA8 PRO 56 HG2 0.21 0.01 0.12 -0.04 2.03 2.32 1dqcA8 PRO 56 HG3 0.29 0.13 0.12 -0.04 2.03 2.53 1dqcA8 PRO 56 HD2 0.53 0.05 0.29 -0.04 3.68 4.51 1dqcA8 PRO 56 HD3 0.43 0.24 0.26 -0.04 3.65 4.53 1dqcA8 SER 57 H 0.21 0.06 -0.16 -0.55 8.46 8.02 1dqcA8 SER 57 HA 0.03 0.17 0.51 -0.75 4.49 4.45 1dqcA8 SER 57 HB2 0.07 -0.06 0.10 -0.04 3.95 4.02 1dqcA8 SER 57 HB3 0.03 0.05 -0.07 -0.04 3.93 3.90 1dqcA8 LYS 58 H 0.21 -0.08 -0.24 -0.55 8.42 7.75 1dqcA8 LYS 58 HA 0.06 0.09 0.32 -0.75 4.32 4.05 1dqcA8 LYS 58 HB2 0.32 -0.16 0.06 -0.04 1.87 2.04 1dqcA8 LYS 58 HB3 0.16 0.06 -0.14 -0.04 1.79 1.83 1dqcA8 LYS 58 HG2 0.18 0.01 -0.01 -0.04 1.46 1.60 1dqcA8 LYS 58 HG3 0.09 0.07 0.01 -0.04 1.46 1.59 1dqcA8 LYS 58 HD2 0.06 0.00 -0.07 -0.04 1.69 1.64 1dqcA8 LYS 58 HD3 0.19 -0.08 0.01 -0.04 1.68 1.76 1dqcA8 LYS 58 HE2 0.04 0.04 -0.02 -0.04 2.99 3.01 1dqcA8 LYS 58 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1dqcA8 ALA 59 H 0.12 0.33 -0.40 -0.55 8.40 7.90 1dqcA8 ALA 59 HA -0.01 -0.04 0.39 -0.75 4.34 3.92 1dqcA8 ALA 59 HB3 0.07 -0.00 -0.05 -0.04 1.41 1.39 1dqcA8 GLY 60 H -0.02 0.17 -0.09 -0.55 8.43 7.95 1dqcA8 GLY 60 HA2 -0.05 0.06 0.32 -0.51 4.01 3.84 1dqcA8 GLY 60 HA3 -0.03 0.13 0.54 -0.51 4.01 4.15 1dqcA8 CYS 61 H -0.14 0.12 0.14 -0.55 8.50 8.07 1dqcA8 CYS 61 HA -0.00 0.15 0.72 -0.75 4.58 4.70 1dqcA8 CYS 61 HB2 0.05 0.00 -0.00 -0.04 2.97 2.98 1dqcA8 CYS 61 HB3 0.04 0.00 0.01 -0.04 2.97 2.98 1dqcA8 THR 62 H -0.03 0.21 0.03 -0.55 8.28 7.94 1dqcA8 THR 62 HA -0.05 0.20 0.74 -0.75 4.39 4.53 1dqcA8 THR 62 HB -0.05 -0.00 0.12 -0.04 4.32 4.35 1dqcA8 THR 62 HG23 -0.04 0.04 -0.16 -0.04 1.22 1.02 1dqcA8 SER 63 H -0.04 0.24 -0.36 -0.55 8.46 7.75 1dqcA8 SER 63 HA -0.18 0.40 0.56 -0.75 4.49 4.52 1dqcA8 SER 63 HB2 -0.00 0.06 -0.19 -0.04 3.95 3.78 1dqcA8 SER 63 HB3 -0.04 -0.20 -0.55 -0.04 3.93 3.09 1dqcA8 VAL 64 H -0.33 0.45 0.19 -0.55 8.24 7.99 1dqcA8 VAL 64 HA -0.09 0.04 0.27 -0.75 4.13 3.60 1dqcA8 VAL 64 HB -0.09 0.00 0.08 -0.04 2.12 2.08 1dqcA8 VAL 64 HG13 -0.28 0.04 0.12 -0.04 0.97 0.80 1dqcA8 VAL 64 HG23 -0.27 -0.06 0.04 -0.04 0.95 0.62 1dqcA8 ASN 65 H -0.06 -0.11 -1.00 -0.55 8.53 6.81 1dqcA8 ASN 65 HA 0.04 0.14 0.70 -0.75 4.76 4.89 1dqcA8 ASN 65 HB2 0.05 0.01 -0.05 -0.04 2.88 2.84 1dqcA8 ASN 65 HB3 0.05 -0.12 -0.04 -0.04 2.79 2.64 1dqcA8 ASN 65 HD21 0.11 -0.07 -0.25 -0.04 7.03 6.78 1dqcA8 ASN 65 HD22 0.10 0.04 -0.04 -0.04 7.74 7.81 1dqcA8 LYS 66 H 0.05 0.26 -0.02 -0.55 8.42 8.16 1dqcA8 LYS 66 HA 0.12 0.04 0.51 -0.75 4.32 4.23 1dqcA8 LYS 66 HB2 0.09 -0.03 0.09 -0.04 1.87 1.97 1dqcA8 LYS 66 HB3 0.11 0.01 0.06 -0.04 1.79 1.92 1dqcA8 LYS 66 HG2 0.03 0.12 -0.17 -0.04 1.46 1.40 1dqcA8 LYS 66 HG3 0.03 0.02 0.02 -0.04 1.46 1.50 1dqcA8 LYS 66 HD2 0.03 -0.03 -0.00 -0.04 1.69 1.65 1dqcA8 LYS 66 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 1dqcA8 LYS 66 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1dqcA8 LYS 66 HE3 -0.01 0.12 -0.16 -0.04 2.99 2.90 1dqcA8 GLU 67 H 0.11 0.06 -0.04 -0.55 8.60 8.18 1dqcA8 GLU 67 HA 0.23 0.08 0.50 -0.75 4.29 4.35 1dqcA8 GLU 67 HB2 0.10 -0.03 0.19 -0.04 2.09 2.31 1dqcA8 GLU 67 HB3 0.12 0.07 0.10 -0.04 1.99 2.24 1dqcA8 GLU 67 HG2 0.10 0.04 0.02 -0.04 2.34 2.45 1dqcA8 GLU 67 HG3 0.10 -0.07 -0.02 -0.04 2.34 2.31 1dqcA8 CYS 68 H 0.27 0.30 0.01 -0.55 8.50 8.53 1dqcA8 CYS 68 HA 0.28 0.26 0.70 -0.75 4.58 5.06 1dqcA8 CYS 68 HB2 0.39 -0.19 0.01 -0.04 2.97 3.13 1dqcA8 CYS 68 HB3 0.15 0.08 -0.23 -0.04 2.97 2.93 1dqcA8 HIS 69 H 0.20 0.12 -0.04 -0.55 8.41 8.14 1dqcA8 HIS 69 HA -0.16 0.01 0.37 -0.75 4.63 4.10 1dqcA8 HIS 69 HB2 -0.04 0.19 0.28 -0.04 3.26 3.65 1dqcA8 HIS 69 HB3 -0.09 0.01 0.06 -0.04 3.20 3.13 1dqcA8 HIS 69 HD2 -0.02 0.02 0.01 -0.04 6.97 6.93 1dqcA8 HIS 69 HE1 0.08 0.12 0.06 -0.04 7.75 7.96 1dqcA8 LEU 70 H 0.09 1.04 0.02 -0.55 8.37 8.97 1dqcA8 LEU 70 HA -0.36 0.08 0.79 -0.75 4.35 4.11 1dqcA8 LEU 70 HB2 -0.00 0.04 0.21 -0.04 1.64 1.85 1dqcA8 LEU 70 HB3 -0.08 -0.03 0.06 -0.04 1.64 1.55 1dqcA8 LEU 70 HG -0.06 -0.09 -0.23 -0.04 1.64 1.22 1dqcA8 LEU 70 HD13 0.05 0.04 0.10 -0.04 0.93 1.07 1dqcA8 LEU 70 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.79 1dqcA8 TRP 71 H -0.93 0.09 -0.07 -0.55 7.97 6.52 1dqcA8 TRP 71 HA 0.03 0.23 0.87 -0.75 4.62 4.99 1dqcA8 TRP 71 HB2 0.03 0.09 0.01 -0.04 3.23 3.32 1dqcA8 TRP 71 HB3 0.03 -0.06 -0.19 -0.04 3.23 2.97 1dqcA8 TRP 71 HD1 0.01 0.42 -0.41 -0.04 7.22 7.20 1dqcA8 TRP 71 HE1 -0.01 -0.02 -0.08 -0.04 10.20 10.05 1dqcA8 TRP 71 HE3 -0.02 -0.09 -0.25 -0.04 7.59 7.19 1dqcA8 TRP 71 HZ2 -0.02 0.03 -0.03 -0.04 7.44 7.37 1dqcA8 TRP 71 HZ3 -0.10 -0.17 -0.03 -0.04 7.13 6.78 1dqcA8 TRP 71 HH2 -0.03 0.01 -0.10 -0.04 7.19 7.03 1dqcA8 LYS 72 H -0.62 -0.11 0.08 -0.55 8.42 7.22 1dqcA8 LYS 72 HA 0.04 -0.02 0.32 -0.75 4.32 3.91 1dqcA8 LYS 72 HB2 0.06 0.25 -0.47 -0.04 1.87 1.68 1dqcA8 LYS 72 HB3 0.04 -0.10 0.07 -0.04 1.79 1.76 1dqcA8 LYS 72 HG2 -0.13 -0.08 -0.17 -0.04 1.46 1.04 1dqcA8 LYS 72 HG3 -0.04 0.04 -0.11 -0.04 1.46 1.31 1dqcA8 LYS 72 HD2 -0.10 -0.01 0.08 -0.04 1.69 1.61 1dqcA8 LYS 72 HD3 -0.09 0.02 0.01 -0.04 1.68 1.58 1dqcA8 LYS 72 HE2 -0.01 0.03 0.00 -0.04 2.99 2.97 1dqcA8 LYS 72 HE3 0.01 -0.12 0.08 -0.04 2.99 2.92 1dqcA8 THR 73 H 0.10 0.06 0.05 -0.55 8.28 7.94 1dqcA8 THR 73 HA 0.15 0.10 0.24 -0.75 4.39 4.12 1dqcA8 THR 73 HB 0.06 0.03 0.07 -0.04 4.32 4.45 1dqcA8 THR 73 HG23 0.07 0.00 0.00 -0.04 1.22 1.25