============================================================================= 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 -20.186 0.267 6.631 -99.200 -91.000 PHE 4 1.000 -16.204 7.511 4.137 -99.200 -91.000 TYR 9 0.840 -2.584 6.668 8.469 -99.200 -91.000 TYR 22 0.840 -3.797 7.693 -4.637 -99.200 -91.000 PHE 27 1.000 0.962 -4.179 3.313 -99.200 -91.000 TYR 28 0.840 -1.798 3.101 2.384 -99.200 -91.000 HIS 31 0.900 -6.544 -6.405 12.770 -99.200 -91.000 HIS 45 0.900 5.962 -1.011 -4.280 -99.200 -91.000 TYR 46 0.840 1.809 -5.135 -0.209 -99.200 -91.000 TYR 49 0.840 1.094 -14.424 -6.132 -99.200 -91.000 TRP 55 1.040 14.636 -7.646 -5.633 -99.200 -91.000 TRP6 55 1.020 16.437 -6.142 -5.141 -99.200 -91.000 HIS 69 0.900 9.646 7.031 2.168 -99.200 -91.000 TRP 71 1.040 4.869 10.939 7.284 -99.200 -91.000 TRP6 71 1.020 3.855 9.446 5.706 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dqcA16 TYR 1 HA -0.07 -0.02 0.16 -0.75 4.56 3.88 1dqcA16 TYR 1 HB2 -0.08 0.06 -0.07 -0.04 3.06 2.93 1dqcA16 TYR 1 HB3 -0.05 -0.04 0.02 -0.04 2.98 2.88 1dqcA16 TYR 1 HD2 -0.09 0.08 -0.42 -0.04 7.15 6.68 1dqcA16 TYR 1 HE2 -0.04 -0.05 -0.00 -0.04 6.85 6.72 1dqcA16 LEU 2 H -0.81 0.12 0.04 -0.55 8.37 7.18 1dqcA16 LEU 2 HA -0.34 -0.13 0.40 -0.75 4.35 3.52 1dqcA16 LEU 2 HB2 -0.17 -0.10 -0.29 -0.04 1.64 1.03 1dqcA16 LEU 2 HB3 -0.19 0.26 0.29 -0.04 1.64 1.96 1dqcA16 LEU 2 HG -0.16 -0.11 0.03 -0.04 1.64 1.36 1dqcA16 LEU 2 HD13 -0.06 -0.02 -0.01 -0.04 0.93 0.79 1dqcA16 LEU 2 HD23 -0.80 -0.01 -0.17 -0.04 0.89 -0.13 1dqcA16 ALA 3 H -0.17 -0.05 0.07 -0.55 8.40 7.70 1dqcA16 ALA 3 HA -0.06 0.10 0.32 -0.75 4.34 3.96 1dqcA16 ALA 3 HB3 0.21 -0.03 0.12 -0.04 1.41 1.66 1dqcA16 PHE 4 H 0.05 0.11 0.17 -0.55 8.34 8.12 1dqcA16 PHE 4 HA -0.04 0.09 0.41 -0.75 4.62 4.33 1dqcA16 PHE 4 HB2 -0.05 -0.21 0.20 -0.04 3.15 3.06 1dqcA16 PHE 4 HB3 -0.03 0.05 0.05 -0.04 3.06 3.09 1dqcA16 PHE 4 HD2 -0.01 -0.11 -0.12 -0.04 7.28 7.00 1dqcA16 PHE 4 HE2 -0.00 -0.05 -0.07 -0.04 7.38 7.21 1dqcA16 PHE 4 HZ -0.02 -0.05 -0.06 -0.04 7.32 7.15 1dqcA16 ARG 5 H 0.44 0.04 0.18 -0.55 8.46 8.56 1dqcA16 ARG 5 HA 0.15 -0.06 0.37 -0.75 4.34 4.04 1dqcA16 ARG 5 HB2 -0.01 -0.14 0.11 -0.04 1.90 1.82 1dqcA16 ARG 5 HB3 -0.32 0.29 -0.56 -0.04 1.80 1.17 1dqcA16 ARG 5 HG2 -0.15 0.17 0.07 -0.04 1.67 1.72 1dqcA16 ARG 5 HG3 -0.07 0.03 -0.11 -0.04 1.67 1.47 1dqcA16 ARG 5 HD2 -0.03 -0.08 -0.08 -0.04 3.22 2.99 1dqcA16 ARG 5 HD3 -0.03 -0.11 0.08 -0.04 3.22 3.12 1dqcA16 CYS 6 H 0.01 -0.00 -0.67 -0.55 8.50 7.29 1dqcA16 CYS 6 HA -0.02 0.17 0.64 -0.75 4.58 4.62 1dqcA16 CYS 6 HB2 -0.02 -0.05 -0.06 -0.04 2.97 2.80 1dqcA16 CYS 6 HB3 -0.00 0.06 -0.23 -0.04 2.97 2.75 1dqcA16 GLY 7 H -0.07 -0.06 -0.18 -0.55 8.43 7.57 1dqcA16 GLY 7 HA2 -0.20 0.03 0.24 -0.51 4.01 3.57 1dqcA16 GLY 7 HA3 -0.36 0.18 0.61 -0.51 4.01 3.93 1dqcA16 ARG 8 H -0.53 0.17 0.12 -0.55 8.46 7.66 1dqcA16 ARG 8 HA -0.33 0.04 0.31 -0.75 4.34 3.61 1dqcA16 ARG 8 HB2 -0.25 0.01 0.13 -0.04 1.90 1.75 1dqcA16 ARG 8 HB3 -0.71 0.01 0.08 -0.04 1.80 1.13 1dqcA16 ARG 8 HG2 0.21 -0.02 -0.04 -0.04 1.67 1.78 1dqcA16 ARG 8 HG3 -0.06 0.06 -0.20 -0.04 1.67 1.43 1dqcA16 ARG 8 HD2 -0.17 -0.02 0.07 -0.04 3.22 3.06 1dqcA16 ARG 8 HD3 -0.11 0.00 0.06 -0.04 3.22 3.13 1dqcA16 TYR 9 H -0.89 0.03 -0.92 -0.55 8.29 5.96 1dqcA16 TYR 9 HA -0.22 0.18 0.55 -0.75 4.56 4.32 1dqcA16 TYR 9 HB2 -0.08 0.14 0.06 -0.04 3.06 3.14 1dqcA16 TYR 9 HB3 -0.06 -0.07 0.16 -0.04 2.98 2.96 1dqcA16 TYR 9 HD2 -0.07 0.11 -0.17 -0.04 7.15 6.98 1dqcA16 TYR 9 HE2 -0.17 -0.01 -0.03 -0.04 6.85 6.60 1dqcA16 SER 10 H -0.23 0.26 -0.83 -0.55 8.46 7.11 1dqcA16 SER 10 HA -0.03 0.17 0.72 -0.75 4.49 4.59 1dqcA16 SER 10 HB2 -0.05 -0.05 -0.30 -0.04 3.95 3.50 1dqcA16 SER 10 HB3 -0.04 -0.04 0.09 -0.04 3.93 3.90 1dqcA16 PRO 11 HA -0.06 0.08 0.45 -0.51 4.44 4.40 1dqcA16 PRO 11 HB2 0.11 0.05 0.04 -0.04 2.28 2.44 1dqcA16 PRO 11 HB3 -0.14 -0.02 0.10 -0.04 2.02 1.92 1dqcA16 PRO 11 HG2 0.10 0.04 -0.12 -0.04 2.03 2.00 1dqcA16 PRO 11 HG3 -0.25 0.01 -0.01 -0.04 2.03 1.73 1dqcA16 PRO 11 HD2 -0.05 0.15 -0.37 -0.04 3.68 3.36 1dqcA16 PRO 11 HD3 -0.37 0.23 -0.02 -0.04 3.65 3.44 1dqcA16 CYS 12 H 0.00 0.04 -0.72 -0.55 8.50 7.27 1dqcA16 CYS 12 HA 0.04 0.23 0.83 -0.75 4.58 4.93 1dqcA16 CYS 12 HB2 0.03 -0.14 0.09 -0.04 2.97 2.92 1dqcA16 CYS 12 HB3 0.06 0.09 -0.17 -0.04 2.97 2.91 1dqcA16 LEU 13 H 0.00 0.08 0.15 -0.55 8.37 8.06 1dqcA16 LEU 13 HA -0.03 0.21 0.86 -0.75 4.35 4.63 1dqcA16 LEU 13 HB2 -0.01 -0.02 0.05 -0.04 1.64 1.61 1dqcA16 LEU 13 HB3 -0.07 0.03 0.08 -0.04 1.64 1.63 1dqcA16 LEU 13 HG 0.04 0.08 -0.33 -0.04 1.64 1.40 1dqcA16 LEU 13 HD13 0.05 0.00 -0.03 -0.04 0.93 0.91 1dqcA16 LEU 13 HD23 0.05 -0.02 0.09 -0.04 0.89 0.98 1dqcA16 ASP 14 H -0.03 -0.07 0.03 -0.55 8.40 7.78 1dqcA16 ASP 14 HA -0.11 0.21 0.72 -0.75 4.63 4.69 1dqcA16 ASP 14 HB2 -0.06 0.02 -0.01 -0.04 2.71 2.62 1dqcA16 ASP 14 HB3 -0.10 0.12 -0.08 -0.04 2.70 2.61 1dqcA16 ASP 15 H -0.01 0.20 0.18 -0.55 8.40 8.22 1dqcA16 ASP 15 HA 0.00 -0.02 0.11 -0.75 4.63 3.97 1dqcA16 ASP 15 HB2 -0.03 -0.02 0.19 -0.04 2.71 2.81 1dqcA16 ASP 15 HB3 -0.10 0.17 0.02 -0.04 2.70 2.75 1dqcA16 GLY 16 H 0.07 0.21 0.14 -0.55 8.43 8.31 1dqcA16 GLY 16 HA2 0.09 0.03 0.41 -0.51 4.01 4.03 1dqcA16 GLY 16 HA3 0.07 0.10 0.56 -0.51 4.01 4.24 1dqcA16 PRO 17 HA 0.42 0.02 0.53 -0.51 4.44 4.90 1dqcA16 PRO 17 HB2 0.00 0.00 0.04 -0.04 2.28 2.28 1dqcA16 PRO 17 HB3 0.34 0.03 0.08 -0.04 2.02 2.43 1dqcA16 PRO 17 HG2 0.09 0.03 0.15 -0.04 2.03 2.26 1dqcA16 PRO 17 HG3 0.09 0.06 0.10 -0.04 2.03 2.24 1dqcA16 PRO 17 HD2 0.09 0.11 0.19 -0.04 3.68 4.03 1dqcA16 PRO 17 HD3 0.12 0.11 0.19 -0.04 3.65 4.03 1dqcA16 ASN 18 H 0.25 0.31 0.36 -0.55 8.53 8.90 1dqcA16 ASN 18 HA 0.18 0.05 0.62 -0.75 4.76 4.86 1dqcA16 ASN 18 HB2 0.17 0.02 0.10 -0.04 2.88 3.12 1dqcA16 ASN 18 HB3 0.22 0.01 -0.09 -0.04 2.79 2.89 1dqcA16 ASN 18 HD21 0.10 -0.06 0.05 -0.04 7.03 7.07 1dqcA16 ASN 18 HD22 0.14 0.04 0.03 -0.04 7.74 7.92 1dqcA16 VAL 19 H 0.21 0.13 0.17 -0.55 8.24 8.20 1dqcA16 VAL 19 HA 0.13 -0.02 0.43 -0.75 4.13 3.91 1dqcA16 VAL 19 HB 0.35 -0.02 0.10 -0.04 2.12 2.51 1dqcA16 VAL 19 HG13 0.17 -0.00 0.06 -0.04 0.97 1.16 1dqcA16 VAL 19 HG23 0.23 -0.01 0.01 -0.04 0.95 1.14 1dqcA16 ASN 20 H 0.11 0.10 0.22 -0.55 8.53 8.42 1dqcA16 ASN 20 HA 0.49 0.11 0.65 -0.75 4.76 5.25 1dqcA16 ASN 20 HB2 -0.75 -0.00 0.15 -0.04 2.88 2.24 1dqcA16 ASN 20 HB3 -0.06 0.12 0.30 -0.04 2.79 3.10 1dqcA16 ASN 20 HD21 0.57 0.11 0.02 -0.04 7.03 7.69 1dqcA16 ASN 20 HD22 0.34 0.01 -0.32 -0.04 7.74 7.73 1dqcA16 LEU 21 H 0.48 0.14 0.23 -0.55 8.37 8.68 1dqcA16 LEU 21 HA 0.14 0.21 0.90 -0.75 4.35 4.85 1dqcA16 LEU 21 HB2 0.45 -0.02 0.12 -0.04 1.64 2.16 1dqcA16 LEU 21 HB3 0.07 0.01 0.14 -0.04 1.64 1.83 1dqcA16 LEU 21 HG 0.17 -0.01 0.00 -0.04 1.64 1.76 1dqcA16 LEU 21 HD13 0.08 0.01 0.04 -0.04 0.93 1.02 1dqcA16 LEU 21 HD23 0.21 0.03 -0.40 -0.04 0.89 0.69 1dqcA16 TYR 22 H 0.45 -0.05 0.06 -0.55 8.29 8.21 1dqcA16 TYR 22 HA 0.09 0.43 1.04 -0.75 4.56 5.36 1dqcA16 TYR 22 HB2 0.18 -0.07 0.10 -0.04 3.06 3.22 1dqcA16 TYR 22 HB3 0.10 -0.01 0.22 -0.04 2.98 3.25 1dqcA16 TYR 22 HD2 0.09 -0.17 -0.11 -0.04 7.15 6.93 1dqcA16 TYR 22 HE2 0.05 -0.01 -0.02 -0.04 6.85 6.82 1dqcA16 SER 23 H 0.18 0.18 -0.01 -0.55 8.46 8.25 1dqcA16 SER 23 HA 0.07 0.25 0.52 -0.75 4.49 4.58 1dqcA16 SER 23 HB2 0.19 -0.01 -0.35 -0.04 3.95 3.75 1dqcA16 SER 23 HB3 0.09 0.01 -0.03 -0.04 3.93 3.96 1dqcA16 CYS 24 H 0.03 0.22 -0.22 -0.55 8.50 7.98 1dqcA16 CYS 24 HA 0.07 0.12 0.77 -0.75 4.58 4.79 1dqcA16 CYS 24 HB2 -0.08 0.07 -0.09 -0.04 2.97 2.84 1dqcA16 CYS 24 HB3 -0.04 0.29 0.19 -0.04 2.97 3.37 1dqcA16 CYS 25 H 0.22 0.01 -0.08 -0.55 8.50 8.11 1dqcA16 CYS 25 HA 0.20 0.27 0.53 -0.75 4.58 4.83 1dqcA16 CYS 25 HB2 0.25 -0.03 -0.09 -0.04 2.97 3.06 1dqcA16 CYS 25 HB3 0.26 0.19 -0.20 -0.04 2.97 3.18 1dqcA16 SER 26 H 0.12 -0.01 0.09 -0.55 8.46 8.11 1dqcA16 SER 26 HA 0.10 0.45 0.73 -0.75 4.49 5.02 1dqcA16 SER 26 HB2 0.01 -0.15 -0.28 -0.04 3.95 3.50 1dqcA16 SER 26 HB3 -0.05 -0.04 -0.89 -0.04 3.93 2.91 1dqcA16 PHE 27 H -0.04 0.35 0.21 -0.55 8.34 8.31 1dqcA16 PHE 27 HA -0.49 0.10 0.94 -0.75 4.62 4.42 1dqcA16 PHE 27 HB2 -0.86 0.01 0.06 -0.04 3.15 2.32 1dqcA16 PHE 27 HB3 -1.05 -0.03 -0.09 -0.04 3.06 1.85 1dqcA16 PHE 27 HD2 -0.40 0.24 -0.25 -0.04 7.28 6.83 1dqcA16 PHE 27 HE2 -0.08 -0.06 -0.13 -0.04 7.38 7.07 1dqcA16 PHE 27 HZ -0.04 0.02 -0.09 -0.04 7.32 7.17 1dqcA16 TYR 28 H -0.24 0.23 0.07 -0.55 8.29 7.79 1dqcA16 TYR 28 HA -0.28 0.24 0.14 -0.75 4.56 3.90 1dqcA16 TYR 28 HB2 0.01 0.03 0.08 -0.04 3.06 3.14 1dqcA16 TYR 28 HB3 -0.02 0.00 -0.19 -0.04 2.98 2.74 1dqcA16 TYR 28 HD2 0.06 0.11 -0.25 -0.04 7.15 7.03 1dqcA16 TYR 28 HE2 0.16 -0.15 -0.01 -0.04 6.85 6.81 1dqcA16 ASN 29 H -0.42 0.84 0.25 -0.55 8.53 8.66 1dqcA16 ASN 29 HA 0.01 -0.01 0.56 -0.75 4.76 4.57 1dqcA16 ASN 29 HB2 -0.04 0.02 0.03 -0.04 2.88 2.85 1dqcA16 ASN 29 HB3 -0.47 0.01 0.08 -0.04 2.79 2.37 1dqcA16 ASN 29 HD21 -0.05 0.09 -0.02 -0.04 7.03 7.00 1dqcA16 ASN 29 HD22 -0.09 -0.04 0.03 -0.04 7.74 7.59 1dqcA16 CYS 30 H 0.11 0.25 0.20 -0.55 8.50 8.52 1dqcA16 CYS 30 HA 0.06 0.29 0.36 -0.75 4.58 4.53 1dqcA16 CYS 30 HB2 0.10 0.32 0.09 -0.04 2.97 3.43 1dqcA16 CYS 30 HB3 0.05 -0.23 -0.22 -0.04 2.97 2.52 1dqcA16 HIS 31 H 0.08 0.41 0.02 -0.55 8.41 8.38 1dqcA16 HIS 31 HA 0.00 -0.02 0.65 -0.75 4.63 4.51 1dqcA16 HIS 31 HB2 0.00 0.09 -0.32 -0.04 3.26 3.00 1dqcA16 HIS 31 HB3 -0.01 0.04 0.12 -0.04 3.20 3.30 1dqcA16 HIS 31 HD2 -0.01 0.01 -0.04 -0.04 6.97 6.88 1dqcA16 HIS 31 HE1 0.00 -0.02 0.00 -0.04 7.75 7.69 1dqcA16 LYS 32 H -0.15 0.28 0.19 -0.55 8.42 8.19 1dqcA16 LYS 32 HA -0.10 0.09 0.37 -0.75 4.32 3.92 1dqcA16 LYS 32 HB2 -0.07 -0.01 0.14 -0.04 1.87 1.90 1dqcA16 LYS 32 HB3 -0.16 -0.08 -0.52 -0.04 1.79 0.99 1dqcA16 LYS 32 HG2 0.10 -0.05 0.13 -0.04 1.46 1.60 1dqcA16 LYS 32 HG3 0.04 -0.05 0.30 -0.04 1.46 1.70 1dqcA16 LYS 32 HD2 -0.01 0.02 0.21 -0.04 1.69 1.87 1dqcA16 LYS 32 HD3 0.01 -0.04 0.09 -0.04 1.68 1.70 1dqcA16 LYS 32 HE2 0.01 -0.03 0.05 -0.04 2.99 2.98 1dqcA16 LYS 32 HE3 0.03 -0.00 0.06 -0.04 2.99 3.03 1dqcA16 CYS 33 H -0.03 0.09 -0.13 -0.55 8.50 7.87 1dqcA16 CYS 33 HA -0.02 -0.01 0.18 -0.75 4.58 3.98 1dqcA16 CYS 33 HB2 -0.03 -0.06 -0.39 -0.04 2.97 2.45 1dqcA16 CYS 33 HB3 -0.01 0.18 0.33 -0.04 2.97 3.43 1dqcA16 LEU 34 H 0.03 0.15 -1.04 -0.55 8.37 6.97 1dqcA16 LEU 34 HA 0.04 0.11 0.59 -0.75 4.35 4.34 1dqcA16 LEU 34 HB2 0.07 0.21 0.16 -0.04 1.64 2.04 1dqcA16 LEU 34 HB3 0.01 -0.06 -0.01 -0.04 1.64 1.53 1dqcA16 LEU 34 HG 0.03 0.15 -0.05 -0.04 1.64 1.72 1dqcA16 LEU 34 HD13 0.02 -0.02 0.01 -0.04 0.93 0.90 1dqcA16 LEU 34 HD23 0.02 0.00 -0.09 -0.04 0.89 0.79 1dqcA16 ALA 35 H 0.08 0.26 0.12 -0.55 8.40 8.32 1dqcA16 ALA 35 HA 0.02 0.43 0.32 -0.75 4.34 4.36 1dqcA16 ALA 35 HB3 0.07 -0.03 -0.26 -0.04 1.41 1.15 1dqcA16 ARG 36 H -0.10 0.39 0.02 -0.55 8.46 8.22 1dqcA16 ARG 36 HA -0.28 0.10 0.60 -0.75 4.34 4.01 1dqcA16 ARG 36 HB2 -0.15 0.06 0.06 -0.04 1.90 1.84 1dqcA16 ARG 36 HB3 -0.17 0.02 -0.12 -0.04 1.80 1.48 1dqcA16 ARG 36 HG2 -0.16 0.01 -0.02 -0.04 1.67 1.46 1dqcA16 ARG 36 HG3 -0.31 -0.02 0.05 -0.04 1.67 1.34 1dqcA16 ARG 36 HD2 -0.19 0.00 -0.04 -0.04 3.22 2.95 1dqcA16 ARG 36 HD3 -0.21 -0.01 -0.12 -0.04 3.22 2.83 1dqcA16 LEU 37 H -0.11 0.11 0.06 -0.55 8.37 7.89 1dqcA16 LEU 37 HA -0.35 0.32 0.26 -0.75 4.35 3.83 1dqcA16 LEU 37 HB2 0.09 -0.04 0.10 -0.04 1.64 1.75 1dqcA16 LEU 37 HB3 -0.00 -0.02 -0.18 -0.04 1.64 1.40 1dqcA16 LEU 37 HG 0.18 0.05 -0.30 -0.04 1.64 1.53 1dqcA16 LEU 37 HD13 0.41 -0.01 -0.04 -0.04 0.93 1.25 1dqcA16 LEU 37 HD23 -0.24 -0.01 -0.20 -0.04 0.89 0.40 1dqcA16 GLU 38 H -0.62 0.78 0.33 -0.55 8.60 8.55 1dqcA16 GLU 38 HA -0.10 0.01 0.53 -0.75 4.29 3.97 1dqcA16 GLU 38 HB2 -0.08 -0.12 0.18 -0.04 2.09 2.03 1dqcA16 GLU 38 HB3 0.09 0.07 0.04 -0.04 1.99 2.14 1dqcA16 GLU 38 HG2 -0.45 -0.02 -0.10 -0.04 2.34 1.72 1dqcA16 GLU 38 HG3 -1.27 0.00 0.00 -0.04 2.34 1.04 1dqcA16 ASN 39 H -0.00 0.06 0.15 -0.55 8.53 8.20 1dqcA16 ASN 39 HA 0.05 0.17 0.37 -0.75 4.76 4.59 1dqcA16 ASN 39 HB2 0.01 -0.04 0.11 -0.04 2.88 2.91 1dqcA16 ASN 39 HB3 -0.00 0.03 0.05 -0.04 2.79 2.83 1dqcA16 ASN 39 HD21 -0.03 -0.01 0.01 -0.04 7.03 6.96 1dqcA16 ASN 39 HD22 -0.04 -0.02 -0.01 -0.04 7.74 7.63 1dqcA16 CYS 40 H 0.01 0.17 0.16 -0.55 8.50 8.29 1dqcA16 CYS 40 HA 0.01 0.13 0.73 -0.75 4.58 4.69 1dqcA16 CYS 40 HB2 0.02 0.31 -0.11 -0.04 2.97 3.15 1dqcA16 CYS 40 HB3 -0.04 -0.10 -0.16 -0.04 2.97 2.64 1dqcA16 PRO 41 HA -0.07 0.06 0.48 -0.51 4.44 4.41 1dqcA16 PRO 41 HB2 -0.11 0.04 -0.04 -0.04 2.28 2.13 1dqcA16 PRO 41 HB3 -0.06 0.04 0.07 -0.04 2.02 2.03 1dqcA16 PRO 41 HG2 -0.16 0.03 0.01 -0.04 2.03 1.87 1dqcA16 PRO 41 HG3 -0.08 0.06 0.04 -0.04 2.03 2.01 1dqcA16 PRO 41 HD2 -0.09 0.10 0.13 -0.04 3.68 3.79 1dqcA16 PRO 41 HD3 -0.04 0.18 0.14 -0.04 3.65 3.89 1dqcA16 LYS 42 H -0.08 0.13 0.16 -0.55 8.42 8.08 1dqcA16 LYS 42 HA -0.07 0.02 0.33 -0.75 4.32 3.85 1dqcA16 LYS 42 HB2 -0.16 -0.06 -0.15 -0.04 1.87 1.46 1dqcA16 LYS 42 HB3 -0.38 0.18 -0.04 -0.04 1.79 1.51 1dqcA16 LYS 42 HG2 -0.16 -0.02 0.02 -0.04 1.46 1.25 1dqcA16 LYS 42 HG3 -0.09 0.05 0.08 -0.04 1.46 1.46 1dqcA16 LYS 42 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 1dqcA16 LYS 42 HD3 -0.02 -0.03 0.03 -0.04 1.68 1.62 1dqcA16 LYS 42 HE2 0.07 -0.00 0.01 -0.04 2.99 3.02 1dqcA16 LYS 42 HE3 0.17 -0.01 0.01 -0.04 2.99 3.11 1dqcA16 GLY 43 H -0.06 0.06 -0.14 -0.55 8.43 7.74 1dqcA16 GLY 43 HA2 -0.03 0.03 0.27 -0.51 4.01 3.77 1dqcA16 GLY 43 HA3 -0.02 -0.03 0.32 -0.51 4.01 3.77 1dqcA16 LEU 44 H -0.10 0.08 -0.89 -0.55 8.37 6.91 1dqcA16 LEU 44 HA -0.11 -0.00 0.40 -0.75 4.35 3.89 1dqcA16 LEU 44 HB2 -0.16 -0.05 -0.09 -0.04 1.64 1.29 1dqcA16 LEU 44 HB3 -0.18 -0.08 -0.10 -0.04 1.64 1.25 1dqcA16 LEU 44 HG -0.52 0.20 -0.05 -0.04 1.64 1.22 1dqcA16 LEU 44 HD13 -0.45 -0.09 -0.13 -0.04 0.93 0.22 1dqcA16 LEU 44 HD23 -1.05 -0.03 -0.32 -0.04 0.89 -0.54 1dqcA16 HIS 45 H 0.09 0.57 0.11 -0.55 8.41 8.62 1dqcA16 HIS 45 HA 0.07 0.18 0.58 -0.75 4.63 4.70 1dqcA16 HIS 45 HB2 0.06 -0.06 -0.15 -0.04 3.26 3.08 1dqcA16 HIS 45 HB3 0.05 0.12 -0.16 -0.04 3.20 3.16 1dqcA16 HIS 45 HD2 0.06 0.04 -0.58 -0.04 6.97 6.44 1dqcA16 HIS 45 HE1 0.11 0.07 0.06 -0.04 7.75 7.94 1dqcA16 TYR 46 H -0.86 0.10 -0.03 -0.55 8.29 6.95 1dqcA16 TYR 46 HA -0.15 0.18 0.81 -0.75 4.56 4.65 1dqcA16 TYR 46 HB2 0.02 0.05 -0.12 -0.04 3.06 2.96 1dqcA16 TYR 46 HB3 -0.30 -0.04 -0.06 -0.04 2.98 2.53 1dqcA16 TYR 46 HD2 -0.26 0.04 -0.13 -0.04 7.15 6.75 1dqcA16 TYR 46 HE2 -0.63 -0.06 -0.15 -0.04 6.85 5.97 1dqcA16 ASN 47 H -0.96 0.89 0.31 -0.55 8.53 8.23 1dqcA16 ASN 47 HA -0.44 0.29 0.92 -0.75 4.76 4.78 1dqcA16 ASN 47 HB2 -0.24 0.07 -0.35 -0.04 2.88 2.32 1dqcA16 ASN 47 HB3 -0.31 -0.18 0.00 -0.04 2.79 2.27 1dqcA16 ASN 47 HD21 -0.03 -0.03 -0.27 -0.04 7.03 6.66 1dqcA16 ASN 47 HD22 0.03 0.06 -0.24 -0.04 7.74 7.55 1dqcA16 ALA 48 H -0.35 0.34 0.09 -0.55 8.40 7.94 1dqcA16 ALA 48 HA -0.22 0.11 0.57 -0.75 4.34 4.05 1dqcA16 ALA 48 HB3 0.08 0.03 0.16 -0.04 1.41 1.64 1dqcA16 TYR 49 H -0.12 0.03 -0.76 -0.55 8.29 6.88 1dqcA16 TYR 49 HA -0.06 0.24 0.83 -0.75 4.56 4.81 1dqcA16 TYR 49 HB2 -0.08 0.03 -0.06 -0.04 3.06 2.91 1dqcA16 TYR 49 HB3 -0.11 -0.03 -0.04 -0.04 2.98 2.76 1dqcA16 TYR 49 HD2 -0.04 0.02 0.06 -0.04 7.15 7.15 1dqcA16 TYR 49 HE2 -0.02 -0.01 0.00 -0.04 6.85 6.79 1dqcA16 LEU 50 H -0.18 0.03 -0.00 -0.55 8.37 7.67 1dqcA16 LEU 50 HA -0.23 0.22 0.71 -0.75 4.35 4.29 1dqcA16 LEU 50 HB2 -0.20 -0.02 -0.09 -0.04 1.64 1.30 1dqcA16 LEU 50 HB3 -0.22 0.03 0.08 -0.04 1.64 1.49 1dqcA16 LEU 50 HG -0.90 0.31 -0.84 -0.04 1.64 0.17 1dqcA16 LEU 50 HD13 -0.12 -0.03 -0.17 -0.04 0.93 0.57 1dqcA16 LEU 50 HD23 -0.34 0.00 -0.07 -0.04 0.89 0.44 1dqcA16 LYS 51 H -0.16 0.02 0.03 -0.55 8.42 7.76 1dqcA16 LYS 51 HA -0.07 0.03 0.37 -0.75 4.32 3.89 1dqcA16 LYS 51 HB2 -0.01 -0.03 -0.11 -0.04 1.87 1.68 1dqcA16 LYS 51 HB3 -0.03 0.27 -0.06 -0.04 1.79 1.93 1dqcA16 LYS 51 HG2 0.04 -0.01 0.11 -0.04 1.46 1.56 1dqcA16 LYS 51 HG3 0.07 -0.04 0.07 -0.04 1.46 1.52 1dqcA16 LYS 51 HD2 0.02 0.06 0.24 -0.04 1.69 1.96 1dqcA16 LYS 51 HD3 0.08 -0.04 0.08 -0.04 1.68 1.75 1dqcA16 LYS 51 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 1dqcA16 LYS 51 HE3 0.02 -0.02 0.04 -0.04 2.99 2.98 1dqcA16 VAL 52 H -0.31 0.24 0.10 -0.55 8.24 7.72 1dqcA16 VAL 52 HA 0.01 0.14 0.59 -0.75 4.13 4.13 1dqcA16 VAL 52 HB -0.06 -0.11 0.17 -0.04 2.12 2.08 1dqcA16 VAL 52 HG13 -0.05 0.09 -0.23 -0.04 0.97 0.74 1dqcA16 VAL 52 HG23 -0.14 -0.04 -0.27 -0.04 0.95 0.45 1dqcA16 CYS 53 H -0.04 0.12 0.17 -0.55 8.50 8.20 1dqcA16 CYS 53 HA -0.05 0.19 1.02 -0.75 4.58 4.98 1dqcA16 CYS 53 HB2 -0.04 -0.09 0.11 -0.04 2.97 2.91 1dqcA16 CYS 53 HB3 -0.05 0.02 0.03 -0.04 2.97 2.94 1dqcA16 ASP 54 H -0.06 0.93 0.25 -0.55 8.40 8.98 1dqcA16 ASP 54 HA -0.14 0.02 0.45 -0.75 4.63 4.20 1dqcA16 ASP 54 HB2 -0.06 0.14 -0.61 -0.04 2.71 2.14 1dqcA16 ASP 54 HB3 0.00 0.03 -0.27 -0.04 2.70 2.42 1dqcA16 TRP 55 H 0.03 0.10 0.13 -0.55 7.97 7.69 1dqcA16 TRP 55 HA 0.04 0.19 0.40 -0.75 4.62 4.49 1dqcA16 TRP 55 HB2 0.02 -0.11 0.13 -0.04 3.23 3.23 1dqcA16 TRP 55 HB3 0.02 -0.04 0.15 -0.04 3.23 3.32 1dqcA16 TRP 55 HD1 0.01 -0.02 0.09 -0.04 7.22 7.26 1dqcA16 TRP 55 HE1 0.01 0.02 0.03 -0.04 10.20 10.21 1dqcA16 TRP 55 HE3 0.02 0.02 0.11 -0.04 7.59 7.69 1dqcA16 TRP 55 HZ2 0.01 -0.01 0.01 -0.04 7.44 7.41 1dqcA16 TRP 55 HZ3 0.01 0.04 0.03 -0.04 7.13 7.17 1dqcA16 TRP 55 HH2 0.01 -0.01 0.01 -0.04 7.19 7.16 1dqcA16 PRO 56 HA 0.15 0.18 0.36 -0.51 4.44 4.61 1dqcA16 PRO 56 HB2 0.06 0.03 0.00 -0.04 2.28 2.33 1dqcA16 PRO 56 HB3 0.07 0.16 0.10 -0.04 2.02 2.30 1dqcA16 PRO 56 HG2 0.17 -0.02 0.08 -0.04 2.03 2.23 1dqcA16 PRO 56 HG3 0.19 0.15 0.10 -0.04 2.03 2.43 1dqcA16 PRO 56 HD2 0.63 0.02 0.26 -0.04 3.68 4.56 1dqcA16 PRO 56 HD3 0.36 0.29 0.24 -0.04 3.65 4.49 1dqcA16 SER 57 H 0.21 0.07 -0.18 -0.55 8.46 8.01 1dqcA16 SER 57 HA 0.05 0.14 0.46 -0.75 4.49 4.39 1dqcA16 SER 57 HB2 0.05 -0.06 0.12 -0.04 3.95 4.02 1dqcA16 SER 57 HB3 0.02 0.06 -0.04 -0.04 3.93 3.93 1dqcA16 LYS 58 H 0.17 -0.01 -0.16 -0.55 8.42 7.86 1dqcA16 LYS 58 HA 0.06 0.11 0.38 -0.75 4.32 4.12 1dqcA16 LYS 58 HB2 0.17 -0.04 0.00 -0.04 1.87 1.96 1dqcA16 LYS 58 HB3 0.09 0.05 -0.02 -0.04 1.79 1.88 1dqcA16 LYS 58 HG2 0.07 -0.05 -0.03 -0.04 1.46 1.42 1dqcA16 LYS 58 HG3 0.19 -0.05 0.04 -0.04 1.46 1.60 1dqcA16 LYS 58 HD2 0.07 0.05 -0.01 -0.04 1.69 1.75 1dqcA16 LYS 58 HD3 0.04 0.01 -0.02 -0.04 1.68 1.67 1dqcA16 LYS 58 HE2 0.08 0.02 -0.00 -0.04 2.99 3.05 1dqcA16 LYS 58 HE3 0.22 -0.06 0.02 -0.04 2.99 3.13 1dqcA16 ALA 59 H 0.15 0.33 -0.33 -0.55 8.40 8.00 1dqcA16 ALA 59 HA 0.02 -0.07 0.28 -0.75 4.34 3.82 1dqcA16 ALA 59 HB3 0.13 0.05 -0.26 -0.04 1.41 1.29 1dqcA16 GLY 60 H 0.12 -0.03 -1.12 -0.55 8.43 6.85 1dqcA16 GLY 60 HA2 0.07 0.01 0.34 -0.51 4.01 3.92 1dqcA16 GLY 60 HA3 0.08 -0.00 0.27 -0.51 4.01 3.85 1dqcA16 CYS 61 H 0.00 0.18 0.05 -0.55 8.50 8.18 1dqcA16 CYS 61 HA -0.12 0.21 0.85 -0.75 4.58 4.76 1dqcA16 CYS 61 HB2 -0.21 -0.01 0.11 -0.04 2.97 2.82 1dqcA16 CYS 61 HB3 -0.18 -0.02 0.23 -0.04 2.97 2.96 1dqcA16 THR 62 H 0.07 0.34 -0.13 -0.55 8.28 8.01 1dqcA16 THR 62 HA -0.01 0.20 0.78 -0.75 4.39 4.60 1dqcA16 THR 62 HB 0.00 -0.02 0.13 -0.04 4.32 4.40 1dqcA16 THR 62 HG23 0.01 0.01 -0.30 -0.04 1.22 0.91 1dqcA16 SER 63 H 0.02 0.24 -0.30 -0.55 8.46 7.87 1dqcA16 SER 63 HA -0.01 0.16 0.66 -0.75 4.49 4.55 1dqcA16 SER 63 HB2 0.08 -0.13 -0.07 -0.04 3.95 3.79 1dqcA16 SER 63 HB3 0.12 -0.16 -0.05 -0.04 3.93 3.80 1dqcA16 VAL 64 H -0.06 0.23 -0.81 -0.55 8.24 7.05 1dqcA16 VAL 64 HA -0.07 -0.03 0.30 -0.75 4.13 3.57 1dqcA16 VAL 64 HB -0.29 0.19 0.34 -0.04 2.12 2.32 1dqcA16 VAL 64 HG13 -0.11 -0.04 -0.01 -0.04 0.97 0.77 1dqcA16 VAL 64 HG23 -0.30 0.04 -0.18 -0.04 0.95 0.46 1dqcA16 ASN 65 H -0.04 0.99 -0.08 -0.55 8.53 8.85 1dqcA16 ASN 65 HA -0.00 0.04 0.66 -0.75 4.76 4.71 1dqcA16 ASN 65 HB2 0.08 0.03 0.01 -0.04 2.88 2.95 1dqcA16 ASN 65 HB3 0.05 0.06 -0.23 -0.04 2.79 2.63 1dqcA16 ASN 65 HD21 0.03 0.13 -0.01 -0.04 7.03 7.14 1dqcA16 ASN 65 HD22 0.03 -0.07 -0.02 -0.04 7.74 7.65 1dqcA16 LYS 66 H -0.02 0.07 0.11 -0.55 8.42 8.03 1dqcA16 LYS 66 HA -0.03 0.18 0.64 -0.75 4.32 4.36 1dqcA16 LYS 66 HB2 -0.02 -0.05 0.09 -0.04 1.87 1.85 1dqcA16 LYS 66 HB3 -0.02 0.01 -0.02 -0.04 1.79 1.72 1dqcA16 LYS 66 HG2 -0.02 -0.02 -0.03 -0.04 1.46 1.35 1dqcA16 LYS 66 HG3 -0.04 0.08 -0.09 -0.04 1.46 1.37 1dqcA16 LYS 66 HD2 -0.02 -0.12 -0.32 -0.04 1.69 1.19 1dqcA16 LYS 66 HD3 -0.02 -0.01 -0.09 -0.04 1.68 1.52 1dqcA16 LYS 66 HE2 -0.03 0.02 -0.47 -0.04 2.99 2.47 1dqcA16 LYS 66 HE3 -0.03 0.04 -0.31 -0.04 2.99 2.66 1dqcA16 GLU 67 H -0.04 -0.07 0.06 -0.55 8.60 8.01 1dqcA16 GLU 67 HA -0.08 0.21 0.63 -0.75 4.29 4.30 1dqcA16 GLU 67 HB2 -0.11 0.02 0.12 -0.04 2.09 2.09 1dqcA16 GLU 67 HB3 -0.04 0.00 0.05 -0.04 1.99 1.96 1dqcA16 GLU 67 HG2 -0.04 -0.01 0.03 -0.04 2.34 2.28 1dqcA16 GLU 67 HG3 -0.07 -0.04 -0.10 -0.04 2.34 2.09 1dqcA16 CYS 68 H -0.54 0.29 0.10 -0.55 8.50 7.81 1dqcA16 CYS 68 HA -0.36 0.07 0.25 -0.75 4.58 3.78 1dqcA16 CYS 68 HB2 -0.29 -0.22 0.12 -0.04 2.97 2.54 1dqcA16 CYS 68 HB3 -0.15 0.26 0.26 -0.04 2.97 3.30 1dqcA16 HIS 69 H -0.66 0.13 0.05 -0.55 8.41 7.39 1dqcA16 HIS 69 HA -1.25 -0.01 0.30 -0.75 4.63 2.91 1dqcA16 HIS 69 HB2 -0.22 0.03 0.17 -0.04 3.26 3.20 1dqcA16 HIS 69 HB3 -0.13 0.00 0.03 -0.04 3.20 3.05 1dqcA16 HIS 69 HD2 -0.05 -0.01 -0.20 -0.04 6.97 6.66 1dqcA16 HIS 69 HE1 -0.08 -0.01 -0.05 -0.04 7.75 7.57 1dqcA16 LEU 70 H -1.58 0.02 -0.39 -0.55 8.37 5.87 1dqcA16 LEU 70 HA -0.35 0.13 0.61 -0.75 4.35 3.99 1dqcA16 LEU 70 HB2 -0.34 0.02 -0.19 -0.04 1.64 1.09 1dqcA16 LEU 70 HB3 -0.17 -0.03 0.16 -0.04 1.64 1.56 1dqcA16 LEU 70 HG -0.09 0.27 0.17 -0.04 1.64 1.95 1dqcA16 LEU 70 HD13 -0.05 -0.04 0.01 -0.04 0.93 0.80 1dqcA16 LEU 70 HD23 -0.06 -0.02 0.03 -0.04 0.89 0.80 1dqcA16 TRP 71 H -0.68 0.11 -0.16 -0.55 7.97 6.70 1dqcA16 TRP 71 HA 0.03 0.23 0.87 -0.75 4.62 5.00 1dqcA16 TRP 71 HB2 0.04 -0.00 0.17 -0.04 3.23 3.40 1dqcA16 TRP 71 HB3 0.04 0.05 -0.02 -0.04 3.23 3.27 1dqcA16 TRP 71 HD1 0.04 0.21 0.03 -0.04 7.22 7.46 1dqcA16 TRP 71 HE1 0.05 0.06 -0.04 -0.04 10.20 10.24 1dqcA16 TRP 71 HE3 0.05 0.09 -0.09 -0.04 7.59 7.60 1dqcA16 TRP 71 HZ2 0.07 0.07 0.01 -0.04 7.44 7.55 1dqcA16 TRP 71 HZ3 0.10 0.06 -0.02 -0.04 7.13 7.23 1dqcA16 TRP 71 HH2 0.11 0.03 -0.00 -0.04 7.19 7.29 1dqcA16 LYS 72 H 0.60 0.16 0.14 -0.55 8.42 8.77 1dqcA16 LYS 72 HA 0.16 0.17 0.92 -0.75 4.32 4.82 1dqcA16 LYS 72 HB2 0.13 -0.08 -0.00 -0.04 1.87 1.88 1dqcA16 LYS 72 HB3 0.09 0.15 -0.04 -0.04 1.79 1.95 1dqcA16 LYS 72 HG2 0.07 -0.01 0.04 -0.04 1.46 1.52 1dqcA16 LYS 72 HG3 0.10 0.07 -0.00 -0.04 1.46 1.58 1dqcA16 LYS 72 HD2 0.06 -0.01 -0.05 -0.04 1.69 1.65 1dqcA16 LYS 72 HD3 0.04 0.01 -0.03 -0.04 1.68 1.67 1dqcA16 LYS 72 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.96 1dqcA16 LYS 72 HE3 0.04 -0.01 -0.00 -0.04 2.99 2.98 1dqcA16 THR 73 H 0.11 0.11 0.04 -0.55 8.28 7.98 1dqcA16 THR 73 HA 0.14 0.12 0.26 -0.75 4.39 4.15 1dqcA16 THR 73 HB 0.06 0.03 0.08 -0.04 4.32 4.44 1dqcA16 THR 73 HG23 0.06 0.01 0.02 -0.04 1.22 1.27