============================================================================= 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 -22.152 5.357 -0.737 -99.200 -91.000 PHE 4 1.000 -13.353 2.988 1.999 -99.200 -91.000 TYR 9 0.840 -3.164 7.827 8.469 -99.200 -91.000 TYR 22 0.840 -3.818 6.482 -3.325 -99.200 -91.000 PHE 27 1.000 1.050 -3.939 3.339 -99.200 -91.000 TYR 28 0.840 -2.176 2.559 2.220 -99.200 -91.000 HIS 31 0.900 -5.645 -4.714 13.408 -99.200 -91.000 HIS 45 0.900 8.753 -0.131 -5.147 -99.200 -91.000 TYR 46 0.840 2.590 -5.771 0.912 -99.200 -91.000 TYR 49 0.840 0.718 -13.603 -7.479 -99.200 -91.000 TRP 55 1.040 15.044 -6.981 -5.207 -99.200 -91.000 TRP6 55 1.020 16.594 -5.252 -4.613 -99.200 -91.000 HIS 69 0.900 13.334 9.071 -0.672 -99.200 -91.000 TRP 71 1.040 5.864 9.718 5.606 -99.200 -91.000 TRP6 71 1.020 4.977 9.275 3.424 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dqcA10 TYR 1 HA -0.10 0.01 0.10 -0.75 4.56 3.81 1dqcA10 TYR 1 HB2 -0.05 -0.01 0.03 -0.04 3.06 3.00 1dqcA10 TYR 1 HB3 -0.06 -0.03 -0.06 -0.04 2.98 2.80 1dqcA10 TYR 1 HD2 -0.06 -0.02 0.00 -0.04 7.15 7.04 1dqcA10 TYR 1 HE2 -0.04 -0.00 0.00 -0.04 6.85 6.77 1dqcA10 LEU 2 H -0.16 0.21 0.08 -0.55 8.37 7.94 1dqcA10 LEU 2 HA -0.74 0.00 0.38 -0.75 4.35 3.23 1dqcA10 LEU 2 HB2 -1.45 -0.14 0.10 -0.04 1.64 0.11 1dqcA10 LEU 2 HB3 -0.24 0.07 0.15 -0.04 1.64 1.58 1dqcA10 LEU 2 HG -0.32 0.02 0.11 -0.04 1.64 1.41 1dqcA10 LEU 2 HD13 -0.21 -0.00 0.06 -0.04 0.93 0.73 1dqcA10 LEU 2 HD23 -0.07 0.03 0.07 -0.04 0.89 0.87 1dqcA10 ALA 3 H -0.84 0.13 0.20 -0.55 8.40 7.34 1dqcA10 ALA 3 HA -0.36 0.17 0.58 -0.75 4.34 3.97 1dqcA10 ALA 3 HB3 -0.05 0.01 0.16 -0.04 1.41 1.50 1dqcA10 PHE 4 H -1.31 -0.04 -0.65 -0.55 8.34 5.79 1dqcA10 PHE 4 HA -0.06 0.23 0.82 -0.75 4.62 4.85 1dqcA10 PHE 4 HB2 -0.10 -0.17 0.09 -0.04 3.15 2.93 1dqcA10 PHE 4 HB3 -0.08 0.07 0.11 -0.04 3.06 3.12 1dqcA10 PHE 4 HD2 -0.08 0.03 -0.12 -0.04 7.28 7.08 1dqcA10 PHE 4 HE2 -0.03 0.01 0.02 -0.04 7.38 7.34 1dqcA10 PHE 4 HZ -0.01 0.02 -0.01 -0.04 7.32 7.28 1dqcA10 ARG 5 H -0.19 0.06 0.02 -0.55 8.46 7.79 1dqcA10 ARG 5 HA -0.09 -0.03 0.30 -0.75 4.34 3.76 1dqcA10 ARG 5 HB2 -0.15 0.02 -0.34 -0.04 1.90 1.38 1dqcA10 ARG 5 HB3 -0.08 0.12 0.00 -0.04 1.80 1.80 1dqcA10 ARG 5 HG2 -0.08 -0.00 0.06 -0.04 1.67 1.60 1dqcA10 ARG 5 HG3 -0.10 -0.06 0.08 -0.04 1.67 1.54 1dqcA10 ARG 5 HD2 -0.18 0.07 -0.05 -0.04 3.22 3.02 1dqcA10 ARG 5 HD3 -0.11 -0.02 -0.02 -0.04 3.22 3.03 1dqcA10 CYS 6 H 0.04 -0.08 -0.73 -0.55 8.50 7.17 1dqcA10 CYS 6 HA -0.02 0.18 0.71 -0.75 4.58 4.69 1dqcA10 CYS 6 HB2 0.03 -0.12 0.01 -0.04 2.97 2.85 1dqcA10 CYS 6 HB3 -0.02 -0.02 -0.14 -0.04 2.97 2.75 1dqcA10 GLY 7 H -0.08 -0.04 -0.13 -0.55 8.43 7.63 1dqcA10 GLY 7 HA2 -0.22 0.04 0.23 -0.51 4.01 3.55 1dqcA10 GLY 7 HA3 -0.34 0.26 0.84 -0.51 4.01 4.26 1dqcA10 ARG 8 H -0.52 0.20 0.11 -0.55 8.46 7.70 1dqcA10 ARG 8 HA -0.40 0.05 0.29 -0.75 4.34 3.53 1dqcA10 ARG 8 HB2 -0.31 0.01 0.11 -0.04 1.90 1.67 1dqcA10 ARG 8 HB3 -0.61 0.01 0.08 -0.04 1.80 1.24 1dqcA10 ARG 8 HG2 -0.02 0.02 -0.11 -0.04 1.67 1.52 1dqcA10 ARG 8 HG3 -0.18 0.03 -0.01 -0.04 1.67 1.47 1dqcA10 ARG 8 HD2 -0.19 -0.03 0.01 -0.04 3.22 2.97 1dqcA10 ARG 8 HD3 -0.12 0.00 0.01 -0.04 3.22 3.07 1dqcA10 TYR 9 H -0.80 0.01 -0.84 -0.55 8.29 6.11 1dqcA10 TYR 9 HA -0.23 0.20 0.47 -0.75 4.56 4.24 1dqcA10 TYR 9 HB2 -0.12 0.09 -0.08 -0.04 3.06 2.91 1dqcA10 TYR 9 HB3 -0.11 0.13 0.15 -0.04 2.98 3.11 1dqcA10 TYR 9 HD2 -0.11 0.10 -0.13 -0.04 7.15 6.96 1dqcA10 TYR 9 HE2 -0.14 0.00 -0.02 -0.04 6.85 6.65 1dqcA10 SER 10 H -0.27 0.55 -0.70 -0.55 8.46 7.48 1dqcA10 SER 10 HA -0.18 0.12 0.68 -0.75 4.49 4.34 1dqcA10 SER 10 HB2 -0.08 -0.01 -0.20 -0.04 3.95 3.62 1dqcA10 SER 10 HB3 -0.01 -0.15 0.17 -0.04 3.93 3.89 1dqcA10 PRO 11 HA -0.38 0.07 0.44 -0.51 4.44 4.06 1dqcA10 PRO 11 HB2 -0.31 0.02 0.13 -0.04 2.28 2.08 1dqcA10 PRO 11 HB3 -0.64 -0.03 0.07 -0.04 2.02 1.37 1dqcA10 PRO 11 HG2 -0.77 0.01 -0.20 -0.04 2.03 1.02 1dqcA10 PRO 11 HG3 -2.91 0.10 -0.04 -0.04 2.03 -0.86 1dqcA10 PRO 11 HD2 -0.43 0.11 -0.38 -0.04 3.68 2.94 1dqcA10 PRO 11 HD3 -0.62 0.28 -0.37 -0.04 3.65 2.90 1dqcA10 CYS 12 H -0.43 0.09 -0.99 -0.55 8.50 6.62 1dqcA10 CYS 12 HA -0.25 0.20 0.76 -0.75 4.58 4.55 1dqcA10 CYS 12 HB2 -0.22 -0.00 -0.27 -0.04 2.97 2.43 1dqcA10 CYS 12 HB3 -0.19 0.06 -0.20 -0.04 2.97 2.60 1dqcA10 LEU 13 H -0.16 0.07 0.07 -0.55 8.37 7.80 1dqcA10 LEU 13 HA -0.16 0.20 0.81 -0.75 4.35 4.46 1dqcA10 LEU 13 HB2 -0.07 -0.02 0.03 -0.04 1.64 1.54 1dqcA10 LEU 13 HB3 -0.01 0.02 -0.01 -0.04 1.64 1.60 1dqcA10 LEU 13 HG 0.03 0.00 -0.05 -0.04 1.64 1.57 1dqcA10 LEU 13 HD13 0.23 0.01 0.04 -0.04 0.93 1.16 1dqcA10 LEU 13 HD23 -0.35 0.01 -0.41 -0.04 0.89 0.10 1dqcA10 ASP 14 H -0.10 -0.08 -0.04 -0.55 8.40 7.64 1dqcA10 ASP 14 HA -0.04 0.18 0.60 -0.75 4.63 4.61 1dqcA10 ASP 14 HB2 -0.03 -0.04 0.19 -0.04 2.71 2.79 1dqcA10 ASP 14 HB3 -0.02 0.10 -0.22 -0.04 2.70 2.51 1dqcA10 ASP 15 H -0.05 0.20 0.14 -0.55 8.40 8.14 1dqcA10 ASP 15 HA -0.09 0.13 0.72 -0.75 4.63 4.63 1dqcA10 ASP 15 HB2 -0.12 -0.08 -0.06 -0.04 2.71 2.41 1dqcA10 ASP 15 HB3 -0.08 0.00 0.10 -0.04 2.70 2.68 1dqcA10 GLY 16 H -0.05 0.43 0.20 -0.55 8.43 8.46 1dqcA10 GLY 16 HA2 0.02 0.01 0.36 -0.51 4.01 3.89 1dqcA10 GLY 16 HA3 0.01 0.21 0.87 -0.51 4.01 4.59 1dqcA10 PRO 17 HA 0.02 0.05 0.69 -0.51 4.44 4.69 1dqcA10 PRO 17 HB2 0.55 0.01 -0.03 -0.04 2.28 2.77 1dqcA10 PRO 17 HB3 0.42 0.03 0.09 -0.04 2.02 2.51 1dqcA10 PRO 17 HG2 0.18 0.03 0.10 -0.04 2.03 2.31 1dqcA10 PRO 17 HG3 0.17 0.08 0.11 -0.04 2.03 2.35 1dqcA10 PRO 17 HD2 0.07 0.13 0.26 -0.04 3.68 4.10 1dqcA10 PRO 17 HD3 0.08 0.10 0.24 -0.04 3.65 4.04 1dqcA10 ASN 18 H -0.56 0.48 0.29 -0.55 8.53 8.19 1dqcA10 ASN 18 HA 0.04 0.09 0.74 -0.75 4.76 4.88 1dqcA10 ASN 18 HB2 -0.14 0.03 -0.18 -0.04 2.88 2.55 1dqcA10 ASN 18 HB3 -0.06 0.10 -0.04 -0.04 2.79 2.75 1dqcA10 ASN 18 HD21 -0.00 -0.04 0.04 -0.04 7.03 6.99 1dqcA10 ASN 18 HD22 0.01 -0.02 0.09 -0.04 7.74 7.79 1dqcA10 VAL 19 H 0.07 0.14 0.14 -0.55 8.24 8.04 1dqcA10 VAL 19 HA 0.05 0.04 0.51 -0.75 4.13 3.97 1dqcA10 VAL 19 HB 0.16 -0.02 0.09 -0.04 2.12 2.30 1dqcA10 VAL 19 HG13 0.09 0.02 -0.08 -0.04 0.97 0.96 1dqcA10 VAL 19 HG23 0.11 0.04 0.04 -0.04 0.95 1.10 1dqcA10 ASN 20 H 0.01 0.18 0.18 -0.55 8.53 8.36 1dqcA10 ASN 20 HA 0.28 0.23 0.88 -0.75 4.76 5.40 1dqcA10 ASN 20 HB2 -1.25 0.11 -0.05 -0.04 2.88 1.66 1dqcA10 ASN 20 HB3 -0.29 0.08 0.22 -0.04 2.79 2.76 1dqcA10 ASN 20 HD21 0.24 0.16 -0.01 -0.04 7.03 7.38 1dqcA10 ASN 20 HD22 0.26 -0.10 -0.14 -0.04 7.74 7.72 1dqcA10 LEU 21 H 0.50 0.26 0.09 -0.55 8.37 8.67 1dqcA10 LEU 21 HA -0.07 0.18 0.69 -0.75 4.35 4.39 1dqcA10 LEU 21 HB2 -0.43 0.03 0.09 -0.04 1.64 1.28 1dqcA10 LEU 21 HB3 -0.29 0.12 0.18 -0.04 1.64 1.61 1dqcA10 LEU 21 HG 0.00 0.06 -0.05 -0.04 1.64 1.61 1dqcA10 LEU 21 HD13 0.02 0.02 -0.43 -0.04 0.93 0.50 1dqcA10 LEU 21 HD23 0.21 -0.00 -0.19 -0.04 0.89 0.87 1dqcA10 TYR 22 H 0.29 0.14 -0.20 -0.55 8.29 7.97 1dqcA10 TYR 22 HA 0.07 0.00 0.91 -0.75 4.56 4.78 1dqcA10 TYR 22 HB2 0.13 0.07 0.01 -0.04 3.06 3.23 1dqcA10 TYR 22 HB3 0.10 0.04 0.15 -0.04 2.98 3.23 1dqcA10 TYR 22 HD2 0.12 -0.08 0.01 -0.04 7.15 7.15 1dqcA10 TYR 22 HE2 0.06 0.03 -0.00 -0.04 6.85 6.90 1dqcA10 SER 23 H 0.09 0.03 -0.16 -0.55 8.46 7.88 1dqcA10 SER 23 HA 0.13 0.31 0.60 -0.75 4.49 4.77 1dqcA10 SER 23 HB2 0.19 -0.08 -0.44 -0.04 3.95 3.59 1dqcA10 SER 23 HB3 0.12 -0.06 0.17 -0.04 3.93 4.12 1dqcA10 CYS 24 H -0.00 0.65 0.07 -0.55 8.50 8.67 1dqcA10 CYS 24 HA -0.23 0.03 0.42 -0.75 4.58 4.05 1dqcA10 CYS 24 HB2 -0.06 0.07 0.12 -0.04 2.97 3.06 1dqcA10 CYS 24 HB3 -0.46 0.05 0.19 -0.04 2.97 2.70 1dqcA10 CYS 25 H -0.03 0.53 -0.33 -0.55 8.50 8.13 1dqcA10 CYS 25 HA 0.11 0.22 0.68 -0.75 4.58 4.83 1dqcA10 CYS 25 HB2 0.11 -0.02 -0.09 -0.04 2.97 2.92 1dqcA10 CYS 25 HB3 0.05 -0.00 -0.04 -0.04 2.97 2.93 1dqcA10 SER 26 H 0.04 0.14 0.17 -0.55 8.46 8.27 1dqcA10 SER 26 HA 0.10 0.34 1.01 -0.75 4.49 5.18 1dqcA10 SER 26 HB2 0.01 -0.05 -0.06 -0.04 3.95 3.81 1dqcA10 SER 26 HB3 0.07 0.01 -0.46 -0.04 3.93 3.50 1dqcA10 PHE 27 H 0.32 0.27 0.18 -0.55 8.34 8.55 1dqcA10 PHE 27 HA -0.43 0.07 0.69 -0.75 4.62 4.19 1dqcA10 PHE 27 HB2 -0.58 -0.04 0.21 -0.04 3.15 2.70 1dqcA10 PHE 27 HB3 -0.42 -0.07 0.05 -0.04 3.06 2.58 1dqcA10 PHE 27 HD2 -0.78 -0.12 -0.20 -0.04 7.28 6.14 1dqcA10 PHE 27 HE2 -0.13 -0.04 -0.11 -0.04 7.38 7.06 1dqcA10 PHE 27 HZ 0.00 0.01 -0.10 -0.04 7.32 7.18 1dqcA10 TYR 28 H -0.95 0.88 0.22 -0.55 8.29 7.88 1dqcA10 TYR 28 HA -0.49 0.21 0.74 -0.75 4.56 4.27 1dqcA10 TYR 28 HB2 -0.38 0.07 -0.09 -0.04 3.06 2.63 1dqcA10 TYR 28 HB3 -0.32 -0.01 -0.27 -0.04 2.98 2.34 1dqcA10 TYR 28 HD2 -0.15 0.16 -0.17 -0.04 7.15 6.95 1dqcA10 TYR 28 HE2 -0.03 -0.15 -0.04 -0.04 6.85 6.59 1dqcA10 ASN 29 H -0.34 0.60 0.11 -0.55 8.53 8.36 1dqcA10 ASN 29 HA -0.28 -0.01 0.73 -0.75 4.76 4.45 1dqcA10 ASN 29 HB2 0.14 -0.04 0.05 -0.04 2.88 2.99 1dqcA10 ASN 29 HB3 -0.04 0.09 0.24 -0.04 2.79 3.04 1dqcA10 ASN 29 HD21 0.01 -0.07 0.01 -0.04 7.03 6.93 1dqcA10 ASN 29 HD22 0.08 0.02 -0.10 -0.04 7.74 7.70 1dqcA10 CYS 30 H -0.10 0.81 0.41 -0.55 8.50 9.07 1dqcA10 CYS 30 HA -0.08 0.02 0.40 -0.75 4.58 4.17 1dqcA10 CYS 30 HB2 -0.07 -0.27 0.12 -0.04 2.97 2.72 1dqcA10 CYS 30 HB3 -0.10 0.07 -0.03 -0.04 2.97 2.87 1dqcA10 HIS 31 H 0.01 0.13 -0.14 -0.55 8.41 7.86 1dqcA10 HIS 31 HA -0.03 -0.05 0.61 -0.75 4.63 4.41 1dqcA10 HIS 31 HB2 -0.04 0.01 -0.37 -0.04 3.26 2.83 1dqcA10 HIS 31 HB3 -0.03 0.10 0.20 -0.04 3.20 3.43 1dqcA10 HIS 31 HD2 -0.01 0.04 -0.01 -0.04 6.97 6.94 1dqcA10 HIS 31 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.67 1dqcA10 LYS 32 H -0.11 0.10 0.03 -0.55 8.42 7.88 1dqcA10 LYS 32 HA -0.02 -0.01 0.33 -0.75 4.32 3.87 1dqcA10 LYS 32 HB2 0.02 0.04 0.06 -0.04 1.87 1.95 1dqcA10 LYS 32 HB3 0.00 -0.03 0.04 -0.04 1.79 1.77 1dqcA10 LYS 32 HG2 0.25 -0.12 -0.47 -0.04 1.46 1.08 1dqcA10 LYS 32 HG3 0.09 0.36 -0.10 -0.04 1.46 1.77 1dqcA10 LYS 32 HD2 0.07 0.02 -0.04 -0.04 1.69 1.70 1dqcA10 LYS 32 HD3 0.04 0.00 -0.01 -0.04 1.68 1.67 1dqcA10 LYS 32 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.97 1dqcA10 LYS 32 HE3 0.16 -0.03 -0.05 -0.04 2.99 3.02 1dqcA10 CYS 33 H -0.02 0.08 -0.07 -0.55 8.50 7.95 1dqcA10 CYS 33 HA -0.01 -0.04 0.25 -0.75 4.58 4.02 1dqcA10 CYS 33 HB2 0.01 -0.09 -0.13 -0.04 2.97 2.72 1dqcA10 CYS 33 HB3 0.01 0.12 0.01 -0.04 2.97 3.07 1dqcA10 LEU 34 H 0.01 -0.02 -1.07 -0.55 8.37 6.74 1dqcA10 LEU 34 HA 0.02 0.05 0.79 -0.75 4.35 4.46 1dqcA10 LEU 34 HB2 0.03 0.31 0.02 -0.04 1.64 1.96 1dqcA10 LEU 34 HB3 0.03 -0.14 0.21 -0.04 1.64 1.70 1dqcA10 LEU 34 HG 0.01 0.04 0.05 -0.04 1.64 1.70 1dqcA10 LEU 34 HD13 -0.03 -0.04 -0.01 -0.04 0.93 0.81 1dqcA10 LEU 34 HD23 -0.04 -0.03 -0.08 -0.04 0.89 0.70 1dqcA10 ALA 35 H -0.01 0.62 0.22 -0.55 8.40 8.68 1dqcA10 ALA 35 HA -0.04 0.42 1.10 -0.75 4.34 5.07 1dqcA10 ALA 35 HB3 -0.14 -0.11 -0.23 -0.04 1.41 0.88 1dqcA10 ARG 36 H -0.05 0.32 0.21 -0.55 8.46 8.38 1dqcA10 ARG 36 HA -0.13 0.11 0.79 -0.75 4.34 4.36 1dqcA10 ARG 36 HB2 -0.05 -0.03 0.05 -0.04 1.90 1.84 1dqcA10 ARG 36 HB3 -0.09 0.01 0.01 -0.04 1.80 1.69 1dqcA10 ARG 36 HG2 -0.10 -0.03 -0.36 -0.04 1.67 1.14 1dqcA10 ARG 36 HG3 -0.10 0.02 -0.05 -0.04 1.67 1.50 1dqcA10 ARG 36 HD2 -0.21 -0.00 -0.04 -0.04 3.22 2.92 1dqcA10 ARG 36 HD3 -0.15 0.02 -0.09 -0.04 3.22 2.96 1dqcA10 LEU 37 H -0.08 0.10 0.12 -0.55 8.37 7.96 1dqcA10 LEU 37 HA -0.08 0.45 0.63 -0.75 4.35 4.59 1dqcA10 LEU 37 HB2 -0.11 -0.08 0.11 -0.04 1.64 1.52 1dqcA10 LEU 37 HB3 -0.08 -0.01 -0.08 -0.04 1.64 1.42 1dqcA10 LEU 37 HG 0.22 0.04 -0.14 -0.04 1.64 1.71 1dqcA10 LEU 37 HD13 -0.06 -0.02 -0.05 -0.04 0.93 0.76 1dqcA10 LEU 37 HD23 -0.32 0.02 -0.11 -0.04 0.89 0.43 1dqcA10 GLU 38 H 0.22 0.25 0.09 -0.55 8.60 8.61 1dqcA10 GLU 38 HA 0.10 0.15 0.79 -0.75 4.29 4.57 1dqcA10 GLU 38 HB2 0.53 -0.09 0.02 -0.04 2.09 2.50 1dqcA10 GLU 38 HB3 0.16 0.06 -0.07 -0.04 1.99 2.10 1dqcA10 GLU 38 HG2 0.14 0.06 -0.35 -0.04 2.34 2.15 1dqcA10 GLU 38 HG3 0.39 0.02 -0.10 -0.04 2.34 2.61 1dqcA10 ASN 39 H 0.06 0.14 0.12 -0.55 8.53 8.31 1dqcA10 ASN 39 HA 0.07 0.27 0.82 -0.75 4.76 5.16 1dqcA10 ASN 39 HB2 0.03 -0.03 0.07 -0.04 2.88 2.92 1dqcA10 ASN 39 HB3 0.04 0.05 0.04 -0.04 2.79 2.88 1dqcA10 ASN 39 HD21 0.11 -0.01 -0.05 -0.04 7.03 7.04 1dqcA10 ASN 39 HD22 0.06 -0.01 -0.00 -0.04 7.74 7.76 1dqcA10 CYS 40 H 0.02 0.40 0.17 -0.55 8.50 8.54 1dqcA10 CYS 40 HA -0.07 0.07 0.36 -0.75 4.58 4.18 1dqcA10 CYS 40 HB2 -0.06 0.05 -0.09 -0.04 2.97 2.83 1dqcA10 CYS 40 HB3 -0.14 -0.01 -0.13 -0.04 2.97 2.66 1dqcA10 PRO 41 HA -0.08 0.06 0.45 -0.51 4.44 4.36 1dqcA10 PRO 41 HB2 -0.13 0.04 -0.03 -0.04 2.28 2.12 1dqcA10 PRO 41 HB3 -0.09 0.04 0.08 -0.04 2.02 2.02 1dqcA10 PRO 41 HG2 -0.20 0.03 0.05 -0.04 2.03 1.87 1dqcA10 PRO 41 HG3 -0.13 0.06 0.06 -0.04 2.03 1.98 1dqcA10 PRO 41 HD2 -0.17 0.05 0.08 -0.04 3.68 3.60 1dqcA10 PRO 41 HD3 -0.11 0.17 0.14 -0.04 3.65 3.80 1dqcA10 LYS 42 H -0.08 0.13 0.16 -0.55 8.42 8.07 1dqcA10 LYS 42 HA -0.07 0.01 0.31 -0.75 4.32 3.81 1dqcA10 LYS 42 HB2 -0.17 -0.10 -0.50 -0.04 1.87 1.06 1dqcA10 LYS 42 HB3 -0.36 0.14 0.24 -0.04 1.79 1.76 1dqcA10 LYS 42 HG2 -0.10 -0.00 0.04 -0.04 1.46 1.36 1dqcA10 LYS 42 HG3 -0.05 0.00 0.05 -0.04 1.46 1.42 1dqcA10 LYS 42 HD2 -0.06 -0.03 -0.05 -0.04 1.69 1.51 1dqcA10 LYS 42 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.61 1dqcA10 LYS 42 HE2 0.03 -0.00 0.00 -0.04 2.99 2.98 1dqcA10 LYS 42 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1dqcA10 GLY 43 H -0.06 0.08 -0.05 -0.55 8.43 7.85 1dqcA10 GLY 43 HA2 -0.03 0.04 0.29 -0.51 4.01 3.80 1dqcA10 GLY 43 HA3 -0.03 -0.02 0.33 -0.51 4.01 3.78 1dqcA10 LEU 44 H -0.10 0.03 -0.57 -0.55 8.37 7.18 1dqcA10 LEU 44 HA -0.25 0.12 0.64 -0.75 4.35 4.10 1dqcA10 LEU 44 HB2 -0.22 -0.11 -0.28 -0.04 1.64 1.00 1dqcA10 LEU 44 HB3 -0.25 -0.03 -0.16 -0.04 1.64 1.16 1dqcA10 LEU 44 HG -0.61 0.24 -0.27 -0.04 1.64 0.96 1dqcA10 LEU 44 HD13 -0.51 -0.09 -0.06 -0.04 0.93 0.22 1dqcA10 LEU 44 HD23 -1.08 -0.03 -0.28 -0.04 0.89 -0.54 1dqcA10 HIS 45 H -0.03 0.45 0.11 -0.55 8.41 8.40 1dqcA10 HIS 45 HA 0.03 0.18 0.62 -0.75 4.63 4.70 1dqcA10 HIS 45 HB2 0.04 0.13 -0.07 -0.04 3.26 3.32 1dqcA10 HIS 45 HB3 0.06 -0.02 -0.05 -0.04 3.20 3.14 1dqcA10 HIS 45 HD2 0.02 0.09 -0.52 -0.04 6.97 6.52 1dqcA10 HIS 45 HE1 0.06 -0.03 0.07 -0.04 7.75 7.81 1dqcA10 TYR 46 H 0.17 0.10 0.01 -0.55 8.29 8.02 1dqcA10 TYR 46 HA -0.11 0.19 0.86 -0.75 4.56 4.75 1dqcA10 TYR 46 HB2 -0.10 -0.00 -0.03 -0.04 3.06 2.89 1dqcA10 TYR 46 HB3 0.03 -0.10 -0.00 -0.04 2.98 2.87 1dqcA10 TYR 46 HD2 -0.38 -0.10 -0.48 -0.04 7.15 6.15 1dqcA10 TYR 46 HE2 -0.68 -0.02 -0.23 -0.04 6.85 5.88 1dqcA10 ASN 47 H -0.58 0.81 0.15 -0.55 8.53 8.37 1dqcA10 ASN 47 HA 0.10 0.25 0.73 -0.75 4.76 5.08 1dqcA10 ASN 47 HB2 -0.13 0.06 -0.16 -0.04 2.88 2.60 1dqcA10 ASN 47 HB3 -0.10 -0.23 0.05 -0.04 2.79 2.47 1dqcA10 ASN 47 HD21 0.00 -0.05 -0.23 -0.04 7.03 6.72 1dqcA10 ASN 47 HD22 0.09 0.23 -0.24 -0.04 7.74 7.78 1dqcA10 ALA 48 H 0.20 0.38 0.11 -0.55 8.40 8.54 1dqcA10 ALA 48 HA 0.33 0.07 0.40 -0.75 4.34 4.39 1dqcA10 ALA 48 HB3 0.17 0.03 0.09 -0.04 1.41 1.66 1dqcA10 TYR 49 H 0.21 0.01 -0.55 -0.55 8.29 7.41 1dqcA10 TYR 49 HA 0.05 0.19 0.65 -0.75 4.56 4.70 1dqcA10 TYR 49 HB2 0.04 0.04 0.02 -0.04 3.06 3.12 1dqcA10 TYR 49 HB3 0.03 -0.02 0.02 -0.04 2.98 2.97 1dqcA10 TYR 49 HD2 0.02 0.03 0.05 -0.04 7.15 7.21 1dqcA10 TYR 49 HE2 0.02 -0.01 -0.00 -0.04 6.85 6.82 1dqcA10 LEU 50 H -0.01 0.07 -0.20 -0.55 8.37 7.69 1dqcA10 LEU 50 HA -0.26 0.25 0.78 -0.75 4.35 4.37 1dqcA10 LEU 50 HB2 -0.17 -0.08 -0.06 -0.04 1.64 1.28 1dqcA10 LEU 50 HB3 -0.20 0.03 0.05 -0.04 1.64 1.48 1dqcA10 LEU 50 HG -0.71 -0.09 -0.86 -0.04 1.64 -0.06 1dqcA10 LEU 50 HD13 -0.05 -0.00 -0.12 -0.04 0.93 0.71 1dqcA10 LEU 50 HD23 -0.40 0.02 -0.05 -0.04 0.89 0.42 1dqcA10 LYS 51 H 0.06 0.10 -0.09 -0.55 8.42 7.93 1dqcA10 LYS 51 HA 0.38 -0.01 0.25 -0.75 4.32 4.19 1dqcA10 LYS 51 HB2 0.03 0.09 -0.70 -0.04 1.87 1.24 1dqcA10 LYS 51 HB3 0.10 -0.03 0.23 -0.04 1.79 2.05 1dqcA10 LYS 51 HG2 0.12 -0.00 -0.01 -0.04 1.46 1.53 1dqcA10 LYS 51 HG3 0.26 -0.03 -0.03 -0.04 1.46 1.63 1dqcA10 LYS 51 HD2 0.16 0.03 -0.12 -0.04 1.69 1.72 1dqcA10 LYS 51 HD3 0.06 -0.03 -0.36 -0.04 1.68 1.31 1dqcA10 LYS 51 HE2 0.07 -0.01 -0.06 -0.04 2.99 2.95 1dqcA10 LYS 51 HE3 0.09 -0.01 -0.01 -0.04 2.99 3.02 1dqcA10 VAL 52 H -0.49 0.10 -0.17 -0.55 8.24 7.13 1dqcA10 VAL 52 HA -0.50 0.21 0.73 -0.75 4.13 3.81 1dqcA10 VAL 52 HB -0.25 -0.10 0.16 -0.04 2.12 1.89 1dqcA10 VAL 52 HG13 -0.15 0.16 -0.17 -0.04 0.97 0.76 1dqcA10 VAL 52 HG23 -0.23 -0.01 -0.17 -0.04 0.95 0.50 1dqcA10 CYS 53 H -0.33 0.23 0.17 -0.55 8.50 8.01 1dqcA10 CYS 53 HA -0.36 0.16 1.08 -0.75 4.58 4.71 1dqcA10 CYS 53 HB2 -0.24 -0.03 0.04 -0.04 2.97 2.70 1dqcA10 CYS 53 HB3 -0.19 0.02 -0.08 -0.04 2.97 2.68 1dqcA10 ASP 54 H -0.12 1.08 0.36 -0.55 8.40 9.17 1dqcA10 ASP 54 HA -0.23 0.09 0.54 -0.75 4.63 4.28 1dqcA10 ASP 54 HB2 -0.08 0.07 -0.53 -0.04 2.71 2.13 1dqcA10 ASP 54 HB3 0.01 -0.02 -0.15 -0.04 2.70 2.50 1dqcA10 TRP 55 H -0.07 0.13 0.17 -0.55 7.97 7.65 1dqcA10 TRP 55 HA -0.09 0.19 0.44 -0.75 4.62 4.41 1dqcA10 TRP 55 HB2 -0.03 -0.10 0.14 -0.04 3.23 3.20 1dqcA10 TRP 55 HB3 -0.06 -0.02 0.18 -0.04 3.23 3.30 1dqcA10 TRP 55 HD1 -0.03 -0.02 0.10 -0.04 7.22 7.23 1dqcA10 TRP 55 HE1 -0.03 0.02 0.04 -0.04 10.20 10.20 1dqcA10 TRP 55 HE3 -0.08 -0.00 0.13 -0.04 7.59 7.60 1dqcA10 TRP 55 HZ2 -0.02 -0.01 0.02 -0.04 7.44 7.39 1dqcA10 TRP 55 HZ3 -0.04 0.04 0.05 -0.04 7.13 7.14 1dqcA10 TRP 55 HH2 -0.02 -0.00 0.02 -0.04 7.19 7.15 1dqcA10 PRO 56 HA 0.07 0.08 0.51 -0.51 4.44 4.60 1dqcA10 PRO 56 HB2 0.02 0.06 0.04 -0.04 2.28 2.35 1dqcA10 PRO 56 HB3 -0.91 0.12 0.15 -0.04 2.02 1.34 1dqcA10 PRO 56 HG2 0.05 0.01 0.11 -0.04 2.03 2.16 1dqcA10 PRO 56 HG3 -0.06 0.15 0.13 -0.04 2.03 2.21 1dqcA10 PRO 56 HD2 0.46 0.05 0.30 -0.04 3.68 4.45 1dqcA10 PRO 56 HD3 0.09 0.28 0.29 -0.04 3.65 4.26 1dqcA10 SER 57 H 0.14 0.07 -0.15 -0.55 8.46 7.98 1dqcA10 SER 57 HA 0.06 0.16 0.49 -0.75 4.49 4.45 1dqcA10 SER 57 HB2 0.02 -0.08 0.10 -0.04 3.95 3.95 1dqcA10 SER 57 HB3 0.01 0.06 -0.07 -0.04 3.93 3.89 1dqcA10 LYS 58 H 0.16 -0.07 -0.34 -0.55 8.42 7.62 1dqcA10 LYS 58 HA 0.08 0.15 0.46 -0.75 4.32 4.25 1dqcA10 LYS 58 HB2 0.17 -0.06 0.00 -0.04 1.87 1.94 1dqcA10 LYS 58 HB3 0.11 0.05 -0.05 -0.04 1.79 1.86 1dqcA10 LYS 58 HG2 0.09 -0.09 -0.13 -0.04 1.46 1.30 1dqcA10 LYS 58 HG3 0.23 -0.05 0.02 -0.04 1.46 1.62 1dqcA10 LYS 58 HD2 0.08 -0.00 -0.02 -0.04 1.69 1.71 1dqcA10 LYS 58 HD3 0.08 0.05 -0.03 -0.04 1.68 1.74 1dqcA10 LYS 58 HE2 0.03 0.04 -0.05 -0.04 2.99 2.97 1dqcA10 LYS 58 HE3 0.03 -0.01 -0.17 -0.04 2.99 2.80 1dqcA10 ALA 59 H 0.13 0.39 -0.23 -0.55 8.40 8.14 1dqcA10 ALA 59 HA 0.09 -0.08 0.22 -0.75 4.34 3.81 1dqcA10 ALA 59 HB3 0.13 0.01 -0.22 -0.04 1.41 1.28 1dqcA10 GLY 60 H 0.16 0.10 -0.17 -0.55 8.43 7.97 1dqcA10 GLY 60 HA2 0.10 0.06 0.32 -0.51 4.01 3.98 1dqcA10 GLY 60 HA3 0.08 0.17 0.63 -0.51 4.01 4.38 1dqcA10 CYS 61 H 0.12 0.20 0.18 -0.55 8.50 8.45 1dqcA10 CYS 61 HA 0.04 0.19 0.90 -0.75 4.58 4.96 1dqcA10 CYS 61 HB2 -0.06 -0.01 0.06 -0.04 2.97 2.91 1dqcA10 CYS 61 HB3 -0.01 0.02 -0.09 -0.04 2.97 2.85 1dqcA10 THR 62 H 0.00 0.17 0.02 -0.55 8.28 7.92 1dqcA10 THR 62 HA 0.00 0.23 0.82 -0.75 4.39 4.68 1dqcA10 THR 62 HB -0.01 0.02 0.12 -0.04 4.32 4.41 1dqcA10 THR 62 HG23 0.02 -0.01 -0.33 -0.04 1.22 0.86 1dqcA10 SER 63 H -0.03 0.11 -0.20 -0.55 8.46 7.80 1dqcA10 SER 63 HA -0.15 0.34 0.55 -0.75 4.49 4.47 1dqcA10 SER 63 HB2 -0.02 0.07 -0.31 -0.04 3.95 3.66 1dqcA10 SER 63 HB3 -0.00 -0.23 -0.63 -0.04 3.93 3.03 1dqcA10 VAL 64 H -0.14 0.44 0.16 -0.55 8.24 8.15 1dqcA10 VAL 64 HA -0.01 0.11 0.39 -0.75 4.13 3.87 1dqcA10 VAL 64 HB 0.02 0.00 0.09 -0.04 2.12 2.20 1dqcA10 VAL 64 HG13 -0.10 0.05 0.12 -0.04 0.97 1.00 1dqcA10 VAL 64 HG23 0.09 -0.08 0.11 -0.04 0.95 1.02 1dqcA10 ASN 65 H 0.06 -0.04 -0.49 -0.55 8.53 7.51 1dqcA10 ASN 65 HA 0.07 0.16 0.71 -0.75 4.76 4.94 1dqcA10 ASN 65 HB2 0.16 0.05 0.10 -0.04 2.88 3.15 1dqcA10 ASN 65 HB3 0.15 -0.04 0.19 -0.04 2.79 3.05 1dqcA10 ASN 65 HD21 0.27 0.02 0.09 -0.04 7.03 7.38 1dqcA10 ASN 65 HD22 0.03 -0.04 -0.04 -0.04 7.74 7.66 1dqcA10 LYS 66 H 0.05 0.33 -0.00 -0.55 8.42 8.24 1dqcA10 LYS 66 HA 0.04 0.03 0.47 -0.75 4.32 4.11 1dqcA10 LYS 66 HB2 0.05 0.00 0.04 -0.04 1.87 1.93 1dqcA10 LYS 66 HB3 0.06 0.01 0.14 -0.04 1.79 1.96 1dqcA10 LYS 66 HG2 0.03 -0.00 -0.33 -0.04 1.46 1.12 1dqcA10 LYS 66 HG3 0.03 0.05 -0.01 -0.04 1.46 1.49 1dqcA10 LYS 66 HD2 0.04 -0.02 0.00 -0.04 1.69 1.66 1dqcA10 LYS 66 HD3 0.05 -0.03 0.00 -0.04 1.68 1.65 1dqcA10 LYS 66 HE2 0.01 -0.02 -0.08 -0.04 2.99 2.87 1dqcA10 LYS 66 HE3 0.01 0.04 -0.05 -0.04 2.99 2.95 1dqcA10 GLU 67 H 0.06 0.04 -0.75 -0.55 8.60 7.40 1dqcA10 GLU 67 HA 0.13 0.22 0.83 -0.75 4.29 4.72 1dqcA10 GLU 67 HB2 0.05 -0.05 -0.01 -0.04 2.09 2.04 1dqcA10 GLU 67 HB3 0.11 -0.02 -0.09 -0.04 1.99 1.94 1dqcA10 GLU 67 HG2 0.10 0.02 -0.00 -0.04 2.34 2.41 1dqcA10 GLU 67 HG3 0.07 0.06 -0.21 -0.04 2.34 2.22 1dqcA10 CYS 68 H 0.07 0.20 -0.01 -0.55 8.50 8.21 1dqcA10 CYS 68 HA -0.17 0.16 0.71 -0.75 4.58 4.52 1dqcA10 CYS 68 HB2 -0.47 0.01 0.12 -0.04 2.97 2.60 1dqcA10 CYS 68 HB3 -0.22 -0.00 0.12 -0.04 2.97 2.83 1dqcA10 HIS 69 H -0.20 0.17 -0.49 -0.55 8.41 7.34 1dqcA10 HIS 69 HA -0.26 0.18 0.71 -0.75 4.63 4.51 1dqcA10 HIS 69 HB2 -0.13 -0.03 0.11 -0.04 3.26 3.17 1dqcA10 HIS 69 HB3 -0.13 0.04 0.06 -0.04 3.20 3.13 1dqcA10 HIS 69 HD2 -0.05 0.01 -0.01 -0.04 6.97 6.86 1dqcA10 HIS 69 HE1 -0.00 0.03 -0.01 -0.04 7.75 7.72 1dqcA10 LEU 70 H -0.96 0.27 0.03 -0.55 8.37 7.16 1dqcA10 LEU 70 HA -0.37 0.13 0.64 -0.75 4.35 3.99 1dqcA10 LEU 70 HB2 -1.69 -0.05 -0.19 -0.04 1.64 -0.34 1dqcA10 LEU 70 HB3 -0.61 -0.02 -0.02 -0.04 1.64 0.95 1dqcA10 LEU 70 HG -0.20 0.16 0.20 -0.04 1.64 1.76 1dqcA10 LEU 70 HD13 -0.20 0.00 -0.23 -0.04 0.93 0.46 1dqcA10 LEU 70 HD23 0.07 -0.01 0.01 -0.04 0.89 0.92 1dqcA10 TRP 71 H 0.00 0.07 0.11 -0.55 7.97 7.60 1dqcA10 TRP 71 HA 0.03 0.02 0.32 -0.75 4.62 4.24 1dqcA10 TRP 71 HB2 0.04 -0.05 0.14 -0.04 3.23 3.31 1dqcA10 TRP 71 HB3 0.05 -0.01 0.00 -0.04 3.23 3.22 1dqcA10 TRP 71 HD1 0.02 -0.11 -0.44 -0.04 7.22 6.65 1dqcA10 TRP 71 HE1 0.01 -0.06 -0.17 -0.04 10.20 9.94 1dqcA10 TRP 71 HE3 0.05 -0.00 -0.12 -0.04 7.59 7.48 1dqcA10 TRP 71 HZ2 0.00 0.00 -0.12 -0.04 7.44 7.28 1dqcA10 TRP 71 HZ3 0.06 0.03 -0.05 -0.04 7.13 7.12 1dqcA10 TRP 71 HH2 0.03 0.01 -0.05 -0.04 7.19 7.14 1dqcA10 LYS 72 H 0.46 0.15 0.14 -0.55 8.42 8.61 1dqcA10 LYS 72 HA 0.17 0.14 0.79 -0.75 4.32 4.68 1dqcA10 LYS 72 HB2 0.10 0.04 -0.18 -0.04 1.87 1.78 1dqcA10 LYS 72 HB3 0.13 -0.06 0.07 -0.04 1.79 1.88 1dqcA10 LYS 72 HG2 0.07 -0.04 -0.10 -0.04 1.46 1.36 1dqcA10 LYS 72 HG3 0.09 0.19 -0.18 -0.04 1.46 1.52 1dqcA10 LYS 72 HD2 0.05 -0.01 -0.03 -0.04 1.69 1.66 1dqcA10 LYS 72 HD3 0.04 -0.03 -0.03 -0.04 1.68 1.61 1dqcA10 LYS 72 HE2 0.05 -0.02 0.04 -0.04 2.99 3.02 1dqcA10 LYS 72 HE3 0.03 -0.04 -0.00 -0.04 2.99 2.94 1dqcA10 THR 73 H 0.20 0.13 0.03 -0.55 8.28 8.09 1dqcA10 THR 73 HA 0.10 0.15 0.40 -0.75 4.39 4.30 1dqcA10 THR 73 HB 0.09 0.02 0.08 -0.04 4.32 4.46 1dqcA10 THR 73 HG23 0.08 0.01 0.02 -0.04 1.22 1.29