============================================================================= 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 -8.882 12.280 -5.891 -99.200 -91.000 PHE 4 1.000 -9.446 5.957 2.287 -99.200 -91.000 TYR 9 0.840 -3.336 6.874 9.543 -99.200 -91.000 TYR 22 0.840 -4.326 7.107 -1.413 -99.200 -91.000 PHE 27 1.000 1.531 -4.413 3.731 -99.200 -91.000 TYR 28 0.840 -1.207 2.739 3.131 -99.200 -91.000 HIS 31 0.900 -4.910 -2.772 11.405 -99.200 -91.000 HIS 45 0.900 8.827 -0.016 -5.300 -99.200 -91.000 TYR 46 0.840 3.072 -1.672 -3.758 -99.200 -91.000 TYR 49 0.840 1.946 -9.536 -5.785 -99.200 -91.000 TRP 55 1.040 13.954 -8.432 -5.989 -99.200 -91.000 TRP6 55 1.020 16.073 -7.428 -5.491 -99.200 -91.000 HIS 69 0.900 12.525 7.344 -1.550 -99.200 -91.000 TRP 71 1.040 5.734 11.284 3.923 -99.200 -91.000 TRP6 71 1.020 5.603 9.439 2.400 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dqcA19 TYR 1 HA -0.18 -0.06 0.16 -0.75 4.56 3.73 1dqcA19 TYR 1 HB2 -0.15 0.04 0.01 -0.04 3.06 2.92 1dqcA19 TYR 1 HB3 -0.11 -0.02 0.04 -0.04 2.98 2.85 1dqcA19 TYR 1 HD2 -0.13 0.03 -0.21 -0.04 7.15 6.80 1dqcA19 TYR 1 HE2 -0.07 -0.01 -0.06 -0.04 6.85 6.66 1dqcA19 LEU 2 H -0.07 0.12 0.09 -0.55 8.37 7.97 1dqcA19 LEU 2 HA -0.50 0.12 0.83 -0.75 4.35 4.05 1dqcA19 LEU 2 HB2 -0.22 -0.03 -0.07 -0.04 1.64 1.28 1dqcA19 LEU 2 HB3 -0.19 0.08 0.01 -0.04 1.64 1.50 1dqcA19 LEU 2 HG -0.89 -0.08 -0.05 -0.04 1.64 0.57 1dqcA19 LEU 2 HD13 0.06 -0.02 -0.20 -0.04 0.93 0.73 1dqcA19 LEU 2 HD23 -0.15 -0.03 -0.35 -0.04 0.89 0.33 1dqcA19 ALA 3 H -0.72 0.06 0.08 -0.55 8.40 7.27 1dqcA19 ALA 3 HA -0.12 0.14 0.63 -0.75 4.34 4.23 1dqcA19 ALA 3 HB3 -0.17 0.00 0.11 -0.04 1.41 1.31 1dqcA19 PHE 4 H -0.80 0.04 0.11 -0.55 8.34 7.14 1dqcA19 PHE 4 HA -0.01 0.08 0.33 -0.75 4.62 4.27 1dqcA19 PHE 4 HB2 -0.03 -0.23 0.24 -0.04 3.15 3.09 1dqcA19 PHE 4 HB3 -0.02 0.10 0.19 -0.04 3.06 3.29 1dqcA19 PHE 4 HD2 -0.04 -0.11 -0.15 -0.04 7.28 6.94 1dqcA19 PHE 4 HE2 -0.07 -0.11 -0.15 -0.04 7.38 7.01 1dqcA19 PHE 4 HZ 0.04 -0.05 -0.24 -0.04 7.32 7.04 1dqcA19 ARG 5 H 0.23 0.10 0.16 -0.55 8.46 8.39 1dqcA19 ARG 5 HA 0.09 0.27 0.80 -0.75 4.34 4.74 1dqcA19 ARG 5 HB2 0.05 0.04 -0.09 -0.04 1.90 1.86 1dqcA19 ARG 5 HB3 0.05 -0.02 0.03 -0.04 1.80 1.83 1dqcA19 ARG 5 HG2 0.02 -0.02 0.04 -0.04 1.67 1.67 1dqcA19 ARG 5 HG3 0.03 -0.01 0.18 -0.04 1.67 1.83 1dqcA19 ARG 5 HD2 0.01 0.06 -0.02 -0.04 3.22 3.23 1dqcA19 ARG 5 HD3 0.00 -0.03 0.02 -0.04 3.22 3.17 1dqcA19 CYS 6 H 0.24 0.02 0.04 -0.55 8.50 8.24 1dqcA19 CYS 6 HA -0.01 0.17 0.65 -0.75 4.58 4.64 1dqcA19 CYS 6 HB2 -0.25 -0.07 0.16 -0.04 2.97 2.77 1dqcA19 CYS 6 HB3 -0.18 0.16 -0.04 -0.04 2.97 2.87 1dqcA19 GLY 7 H 0.29 -0.01 -0.17 -0.55 8.43 7.99 1dqcA19 GLY 7 HA2 0.01 0.08 0.18 -0.51 4.01 3.78 1dqcA19 GLY 7 HA3 -0.24 0.26 0.81 -0.51 4.01 4.33 1dqcA19 ARG 8 H -0.39 0.23 0.09 -0.55 8.46 7.83 1dqcA19 ARG 8 HA -0.07 0.06 0.29 -0.75 4.34 3.87 1dqcA19 ARG 8 HB2 -0.13 0.04 0.09 -0.04 1.90 1.86 1dqcA19 ARG 8 HB3 -0.49 0.01 0.08 -0.04 1.80 1.36 1dqcA19 ARG 8 HG2 0.00 0.05 -0.30 -0.04 1.67 1.39 1dqcA19 ARG 8 HG3 -0.16 -0.04 0.03 -0.04 1.67 1.46 1dqcA19 ARG 8 HD2 -0.12 0.01 -0.03 -0.04 3.22 3.04 1dqcA19 ARG 8 HD3 0.12 0.00 -0.08 -0.04 3.22 3.22 1dqcA19 TYR 9 H -0.71 0.03 -0.82 -0.55 8.29 6.24 1dqcA19 TYR 9 HA -0.22 0.28 0.48 -0.75 4.56 4.34 1dqcA19 TYR 9 HB2 -0.16 0.19 -0.02 -0.04 3.06 3.03 1dqcA19 TYR 9 HB3 -0.14 -0.15 0.21 -0.04 2.98 2.86 1dqcA19 TYR 9 HD2 -0.07 0.12 -0.13 -0.04 7.15 7.03 1dqcA19 TYR 9 HE2 -0.04 0.01 -0.02 -0.04 6.85 6.76 1dqcA19 SER 10 H -0.52 0.45 -0.79 -0.55 8.46 7.06 1dqcA19 SER 10 HA -0.42 0.04 0.61 -0.75 4.49 3.97 1dqcA19 SER 10 HB2 -0.75 -0.07 0.19 -0.04 3.95 3.28 1dqcA19 SER 10 HB3 -0.37 0.17 -0.12 -0.04 3.93 3.57 1dqcA19 PRO 11 HA -0.04 0.08 0.48 -0.51 4.44 4.45 1dqcA19 PRO 11 HB2 -0.30 0.08 0.09 -0.04 2.28 2.11 1dqcA19 PRO 11 HB3 -0.66 -0.04 0.10 -0.04 2.02 1.38 1dqcA19 PRO 11 HG2 -0.30 0.03 -0.15 -0.04 2.03 1.56 1dqcA19 PRO 11 HG3 -2.13 0.12 -0.01 -0.04 2.03 -0.02 1dqcA19 PRO 11 HD2 -0.35 0.04 -0.28 -0.04 3.68 3.05 1dqcA19 PRO 11 HD3 -0.60 0.30 -0.34 -0.04 3.65 2.96 1dqcA19 CYS 12 H -0.29 -0.04 -0.73 -0.55 8.50 6.89 1dqcA19 CYS 12 HA -0.05 0.24 0.75 -0.75 4.58 4.77 1dqcA19 CYS 12 HB2 -0.04 -0.01 0.08 -0.04 2.97 2.95 1dqcA19 CYS 12 HB3 -0.06 0.08 -0.09 -0.04 2.97 2.86 1dqcA19 LEU 13 H -0.02 0.13 0.15 -0.55 8.37 8.08 1dqcA19 LEU 13 HA -0.01 0.20 0.81 -0.75 4.35 4.60 1dqcA19 LEU 13 HB2 0.01 0.01 0.00 -0.04 1.64 1.63 1dqcA19 LEU 13 HB3 0.02 0.02 0.12 -0.04 1.64 1.76 1dqcA19 LEU 13 HG 0.04 0.09 -0.96 -0.04 1.64 0.76 1dqcA19 LEU 13 HD13 0.03 0.01 -0.08 -0.04 0.93 0.84 1dqcA19 LEU 13 HD23 0.07 -0.00 -0.02 -0.04 0.89 0.89 1dqcA19 ASP 14 H -0.02 -0.05 0.12 -0.55 8.40 7.89 1dqcA19 ASP 14 HA -0.01 0.12 0.53 -0.75 4.63 4.52 1dqcA19 ASP 14 HB2 -0.00 -0.06 -0.13 -0.04 2.71 2.47 1dqcA19 ASP 14 HB3 0.00 0.03 0.17 -0.04 2.70 2.85 1dqcA19 ASP 15 H -0.04 -0.07 0.01 -0.55 8.40 7.75 1dqcA19 ASP 15 HA -0.03 -0.11 0.14 -0.75 4.63 3.88 1dqcA19 ASP 15 HB2 -0.00 -0.12 -0.42 -0.04 2.71 2.13 1dqcA19 ASP 15 HB3 0.01 0.30 0.21 -0.04 2.70 3.18 1dqcA19 GLY 16 H 0.05 0.34 0.18 -0.55 8.43 8.46 1dqcA19 GLY 16 HA2 0.05 0.04 0.41 -0.51 4.01 4.01 1dqcA19 GLY 16 HA3 0.03 0.14 0.52 -0.51 4.01 4.18 1dqcA19 PRO 17 HA 0.32 0.09 0.70 -0.51 4.44 5.04 1dqcA19 PRO 17 HB2 -0.44 0.01 0.11 -0.04 2.28 1.92 1dqcA19 PRO 17 HB3 0.23 0.00 0.10 -0.04 2.02 2.31 1dqcA19 PRO 17 HG2 -0.10 0.05 0.17 -0.04 2.03 2.11 1dqcA19 PRO 17 HG3 -0.02 0.07 0.13 -0.04 2.03 2.16 1dqcA19 PRO 17 HD2 0.01 0.12 0.19 -0.04 3.68 3.95 1dqcA19 PRO 17 HD3 0.06 0.11 0.20 -0.04 3.65 3.98 1dqcA19 ASN 18 H 0.13 0.21 0.32 -0.55 8.53 8.64 1dqcA19 ASN 18 HA -0.02 0.05 0.56 -0.75 4.76 4.60 1dqcA19 ASN 18 HB2 0.03 -0.05 0.02 -0.04 2.88 2.83 1dqcA19 ASN 18 HB3 -0.00 0.17 -0.06 -0.04 2.79 2.85 1dqcA19 ASN 18 HD21 -0.01 -0.04 0.01 -0.04 7.03 6.95 1dqcA19 ASN 18 HD22 -0.01 0.09 0.05 -0.04 7.74 7.83 1dqcA19 VAL 19 H -0.05 0.08 0.14 -0.55 8.24 7.86 1dqcA19 VAL 19 HA -0.18 -0.03 0.40 -0.75 4.13 3.57 1dqcA19 VAL 19 HB -0.08 -0.07 0.14 -0.04 2.12 2.07 1dqcA19 VAL 19 HG13 -0.05 0.01 -0.01 -0.04 0.97 0.88 1dqcA19 VAL 19 HG23 -0.37 0.05 0.01 -0.04 0.95 0.59 1dqcA19 ASN 20 H -0.59 0.06 0.17 -0.55 8.53 7.62 1dqcA19 ASN 20 HA 0.18 0.10 0.56 -0.75 4.76 4.85 1dqcA19 ASN 20 HB2 -0.18 -0.07 0.08 -0.04 2.88 2.67 1dqcA19 ASN 20 HB3 -0.47 0.02 0.26 -0.04 2.79 2.55 1dqcA19 ASN 20 HD21 -0.91 -0.15 0.18 -0.04 7.03 6.11 1dqcA19 ASN 20 HD22 -0.67 0.06 -0.04 -0.04 7.74 7.04 1dqcA19 LEU 21 H -0.30 0.01 0.22 -0.55 8.37 7.76 1dqcA19 LEU 21 HA -0.08 0.22 0.93 -0.75 4.35 4.66 1dqcA19 LEU 21 HB2 -0.90 -0.04 0.11 -0.04 1.64 0.77 1dqcA19 LEU 21 HB3 0.02 0.03 0.04 -0.04 1.64 1.70 1dqcA19 LEU 21 HG -0.06 0.00 -0.02 -0.04 1.64 1.52 1dqcA19 LEU 21 HD13 -0.04 0.03 -0.05 -0.04 0.93 0.83 1dqcA19 LEU 21 HD23 -0.18 0.01 -0.28 -0.04 0.89 0.40 1dqcA19 TYR 22 H -0.35 -0.10 0.15 -0.55 8.29 7.43 1dqcA19 TYR 22 HA -0.02 0.36 0.76 -0.75 4.56 4.90 1dqcA19 TYR 22 HB2 -0.03 -0.06 0.11 -0.04 3.06 3.04 1dqcA19 TYR 22 HB3 -0.07 0.07 0.15 -0.04 2.98 3.09 1dqcA19 TYR 22 HD2 -0.09 0.11 -0.44 -0.04 7.15 6.70 1dqcA19 TYR 22 HE2 -0.03 -0.01 -0.06 -0.04 6.85 6.71 1dqcA19 SER 23 H 0.04 0.19 -0.37 -0.55 8.46 7.77 1dqcA19 SER 23 HA 0.18 0.13 0.60 -0.75 4.49 4.64 1dqcA19 SER 23 HB2 0.04 0.03 -0.46 -0.04 3.95 3.52 1dqcA19 SER 23 HB3 -0.04 0.03 -0.04 -0.04 3.93 3.83 1dqcA19 CYS 24 H 0.11 0.05 0.19 -0.55 8.50 8.30 1dqcA19 CYS 24 HA 0.08 0.16 0.66 -0.75 4.58 4.73 1dqcA19 CYS 24 HB2 0.02 0.01 -0.39 -0.04 2.97 2.57 1dqcA19 CYS 24 HB3 0.02 -0.06 0.19 -0.04 2.97 3.08 1dqcA19 CYS 25 H 0.09 -0.02 0.16 -0.55 8.50 8.18 1dqcA19 CYS 25 HA 0.23 0.26 0.88 -0.75 4.58 5.19 1dqcA19 CYS 25 HB2 0.10 0.03 0.09 -0.04 2.97 3.16 1dqcA19 CYS 25 HB3 0.02 0.06 -0.08 -0.04 2.97 2.93 1dqcA19 SER 26 H 0.04 -0.04 0.11 -0.55 8.46 8.01 1dqcA19 SER 26 HA 0.05 0.21 0.61 -0.75 4.49 4.60 1dqcA19 SER 26 HB2 -0.06 -0.19 -0.18 -0.04 3.95 3.47 1dqcA19 SER 26 HB3 -0.19 0.02 -0.21 -0.04 3.93 3.51 1dqcA19 PHE 27 H -0.09 0.31 0.14 -0.55 8.34 8.15 1dqcA19 PHE 27 HA -0.46 0.08 0.82 -0.75 4.62 4.31 1dqcA19 PHE 27 HB2 -0.18 0.01 0.00 -0.04 3.15 2.95 1dqcA19 PHE 27 HB3 -0.04 -0.07 -0.08 -0.04 3.06 2.84 1dqcA19 PHE 27 HD2 -0.03 0.13 -0.23 -0.04 7.28 7.11 1dqcA19 PHE 27 HE2 -0.00 0.01 -0.31 -0.04 7.38 7.03 1dqcA19 PHE 27 HZ -0.00 0.02 -0.12 -0.04 7.32 7.18 1dqcA19 TYR 28 H 0.23 0.39 0.07 -0.55 8.29 8.43 1dqcA19 TYR 28 HA -0.24 0.38 0.70 -0.75 4.56 4.64 1dqcA19 TYR 28 HB2 -0.04 0.07 -0.03 -0.04 3.06 3.03 1dqcA19 TYR 28 HB3 -0.08 -0.04 -0.26 -0.04 2.98 2.56 1dqcA19 TYR 28 HD2 -0.12 0.07 -0.32 -0.04 7.15 6.74 1dqcA19 TYR 28 HE2 -0.17 -0.18 -0.05 -0.04 6.85 6.40 1dqcA19 ASN 29 H -0.05 0.66 0.19 -0.55 8.53 8.79 1dqcA19 ASN 29 HA 0.38 0.07 0.68 -0.75 4.76 5.14 1dqcA19 ASN 29 HB2 0.01 0.04 0.02 -0.04 2.88 2.91 1dqcA19 ASN 29 HB3 0.11 -0.12 0.25 -0.04 2.79 2.99 1dqcA19 ASN 29 HD21 0.27 -0.02 -0.01 -0.04 7.03 7.23 1dqcA19 ASN 29 HD22 0.14 -0.00 -0.05 -0.04 7.74 7.79 1dqcA19 CYS 30 H 0.13 0.37 -0.04 -0.55 8.50 8.42 1dqcA19 CYS 30 HA -0.24 0.14 0.29 -0.75 4.58 4.01 1dqcA19 CYS 30 HB2 0.00 0.22 0.06 -0.04 2.97 3.21 1dqcA19 CYS 30 HB3 -0.04 -0.27 -0.12 -0.04 2.97 2.51 1dqcA19 HIS 31 H -0.55 0.34 -0.06 -0.55 8.41 7.59 1dqcA19 HIS 31 HA -0.01 -0.03 0.61 -0.75 4.63 4.44 1dqcA19 HIS 31 HB2 -0.01 -0.02 0.09 -0.04 3.26 3.29 1dqcA19 HIS 31 HB3 0.00 0.08 -0.07 -0.04 3.20 3.16 1dqcA19 HIS 31 HD2 -0.03 -0.08 0.15 -0.04 6.97 6.98 1dqcA19 HIS 31 HE1 -0.03 -0.27 0.08 -0.04 7.75 7.49 1dqcA19 LYS 32 H -0.01 0.10 0.08 -0.55 8.42 8.03 1dqcA19 LYS 32 HA -0.02 0.04 0.34 -0.75 4.32 3.92 1dqcA19 LYS 32 HB2 0.06 -0.05 -0.56 -0.04 1.87 1.28 1dqcA19 LYS 32 HB3 0.03 0.11 0.43 -0.04 1.79 2.32 1dqcA19 LYS 32 HG2 0.00 0.01 0.07 -0.04 1.46 1.50 1dqcA19 LYS 32 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 1dqcA19 LYS 32 HD2 0.02 0.03 0.04 -0.04 1.69 1.73 1dqcA19 LYS 32 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 1dqcA19 LYS 32 HE2 0.03 -0.04 -0.04 -0.04 2.99 2.89 1dqcA19 LYS 32 HE3 0.04 0.05 -0.05 -0.04 2.99 2.99 1dqcA19 CYS 33 H -0.10 0.01 -0.02 -0.55 8.50 7.85 1dqcA19 CYS 33 HA -0.16 -0.04 0.26 -0.75 4.58 3.88 1dqcA19 CYS 33 HB2 -0.07 -0.07 -0.07 -0.04 2.97 2.72 1dqcA19 CYS 33 HB3 -0.05 0.31 -0.34 -0.04 2.97 2.84 1dqcA19 LEU 34 H -0.24 -0.01 -1.27 -0.55 8.37 6.31 1dqcA19 LEU 34 HA -0.13 0.14 0.89 -0.75 4.35 4.50 1dqcA19 LEU 34 HB2 -0.05 0.09 -0.02 -0.04 1.64 1.62 1dqcA19 LEU 34 HB3 -0.18 0.07 0.17 -0.04 1.64 1.66 1dqcA19 LEU 34 HG 0.04 -0.04 -0.15 -0.04 1.64 1.45 1dqcA19 LEU 34 HD13 -0.07 -0.00 0.01 -0.04 0.93 0.83 1dqcA19 LEU 34 HD23 0.06 -0.01 -0.00 -0.04 0.89 0.90 1dqcA19 ALA 35 H -0.11 0.22 0.22 -0.55 8.40 8.19 1dqcA19 ALA 35 HA -0.25 0.51 0.77 -0.75 4.34 4.60 1dqcA19 ALA 35 HB3 -0.11 -0.08 -0.32 -0.04 1.41 0.86 1dqcA19 ARG 36 H 0.12 0.36 0.16 -0.55 8.46 8.54 1dqcA19 ARG 36 HA -0.03 0.14 0.74 -0.75 4.34 4.44 1dqcA19 ARG 36 HB2 0.07 0.04 0.11 -0.04 1.90 2.09 1dqcA19 ARG 36 HB3 -0.06 0.06 -0.09 -0.04 1.80 1.66 1dqcA19 ARG 36 HG2 -0.06 0.01 -0.01 -0.04 1.67 1.57 1dqcA19 ARG 36 HG3 -0.07 0.03 -0.12 -0.04 1.67 1.47 1dqcA19 ARG 36 HD2 0.10 0.02 -0.11 -0.04 3.22 3.19 1dqcA19 ARG 36 HD3 0.02 0.01 -0.03 -0.04 3.22 3.18 1dqcA19 LEU 37 H -0.05 0.12 0.10 -0.55 8.37 7.99 1dqcA19 LEU 37 HA -0.45 0.37 0.60 -0.75 4.35 4.12 1dqcA19 LEU 37 HB2 -0.06 -0.04 0.12 -0.04 1.64 1.61 1dqcA19 LEU 37 HB3 -0.18 0.00 -0.13 -0.04 1.64 1.29 1dqcA19 LEU 37 HG 0.04 0.01 -0.26 -0.04 1.64 1.39 1dqcA19 LEU 37 HD13 0.12 -0.01 -0.07 -0.04 0.93 0.93 1dqcA19 LEU 37 HD23 -0.59 -0.00 -0.22 -0.04 0.89 0.04 1dqcA19 GLU 38 H -0.76 0.79 0.29 -0.55 8.60 8.38 1dqcA19 GLU 38 HA -0.22 0.08 0.62 -0.75 4.29 4.02 1dqcA19 GLU 38 HB2 -0.91 -0.16 0.04 -0.04 2.09 1.02 1dqcA19 GLU 38 HB3 -0.13 0.07 -0.02 -0.04 1.99 1.86 1dqcA19 GLU 38 HG2 -0.52 -0.02 -0.27 -0.04 2.34 1.49 1dqcA19 GLU 38 HG3 -2.28 0.00 -0.19 -0.04 2.34 -0.17 1dqcA19 ASN 39 H -0.06 0.13 0.17 -0.55 8.53 8.22 1dqcA19 ASN 39 HA 0.00 0.19 0.79 -0.75 4.76 4.99 1dqcA19 ASN 39 HB2 -0.00 -0.00 0.04 -0.04 2.88 2.87 1dqcA19 ASN 39 HB3 -0.01 -0.02 0.11 -0.04 2.79 2.83 1dqcA19 ASN 39 HD21 0.04 -0.03 0.04 -0.04 7.03 7.04 1dqcA19 ASN 39 HD22 0.04 -0.03 0.09 -0.04 7.74 7.79 1dqcA19 CYS 40 H 0.04 0.21 0.24 -0.55 8.50 8.44 1dqcA19 CYS 40 HA 0.01 0.14 0.61 -0.75 4.58 4.58 1dqcA19 CYS 40 HB2 0.01 -0.09 0.14 -0.04 2.97 2.99 1dqcA19 CYS 40 HB3 -0.04 -0.14 -0.02 -0.04 2.97 2.74 1dqcA19 PRO 41 HA -0.04 0.10 0.34 -0.51 4.44 4.33 1dqcA19 PRO 41 HB2 -0.10 0.07 0.17 -0.04 2.28 2.38 1dqcA19 PRO 41 HB3 -0.06 0.03 0.10 -0.04 2.02 2.05 1dqcA19 PRO 41 HG2 -0.19 0.00 -0.10 -0.04 2.03 1.70 1dqcA19 PRO 41 HG3 -0.12 0.06 0.02 -0.04 2.03 1.94 1dqcA19 PRO 41 HD2 -0.09 0.06 0.05 -0.04 3.68 3.66 1dqcA19 PRO 41 HD3 -0.05 0.16 0.14 -0.04 3.65 3.86 1dqcA19 LYS 42 H -0.03 0.91 0.11 -0.55 8.42 8.86 1dqcA19 LYS 42 HA -0.02 -0.03 0.36 -0.75 4.32 3.88 1dqcA19 LYS 42 HB2 -0.02 -0.00 0.07 -0.04 1.87 1.87 1dqcA19 LYS 42 HB3 -0.03 0.02 -0.35 -0.04 1.79 1.39 1dqcA19 LYS 42 HG2 -0.03 0.00 -0.16 -0.04 1.46 1.23 1dqcA19 LYS 42 HG3 -0.03 -0.03 0.01 -0.04 1.46 1.37 1dqcA19 LYS 42 HD2 -0.04 0.08 0.09 -0.04 1.69 1.78 1dqcA19 LYS 42 HD3 -0.03 -0.02 0.10 -0.04 1.68 1.69 1dqcA19 LYS 42 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.92 1dqcA19 LYS 42 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 1dqcA19 GLY 43 H -0.05 0.10 -0.01 -0.55 8.43 7.93 1dqcA19 GLY 43 HA2 -0.06 -0.02 0.27 -0.51 4.01 3.68 1dqcA19 GLY 43 HA3 -0.12 0.27 0.85 -0.51 4.01 4.50 1dqcA19 LEU 44 H -0.13 0.02 -0.22 -0.55 8.37 7.50 1dqcA19 LEU 44 HA -0.28 0.13 0.66 -0.75 4.35 4.11 1dqcA19 LEU 44 HB2 -0.18 -0.06 -0.15 -0.04 1.64 1.20 1dqcA19 LEU 44 HB3 -0.24 -0.02 -0.30 -0.04 1.64 1.04 1dqcA19 LEU 44 HG -0.51 0.03 -0.60 -0.04 1.64 0.52 1dqcA19 LEU 44 HD13 -0.41 0.01 -0.16 -0.04 0.93 0.33 1dqcA19 LEU 44 HD23 -1.30 0.01 -0.33 -0.04 0.89 -0.78 1dqcA19 HIS 45 H -0.05 0.81 0.09 -0.55 8.41 8.72 1dqcA19 HIS 45 HA -0.00 0.15 0.51 -0.75 4.63 4.54 1dqcA19 HIS 45 HB2 -0.11 0.06 -0.07 -0.04 3.26 3.10 1dqcA19 HIS 45 HB3 -0.38 0.06 0.10 -0.04 3.20 2.94 1dqcA19 HIS 45 HD2 0.05 -0.03 0.02 -0.04 6.97 6.96 1dqcA19 HIS 45 HE1 0.04 -0.04 -0.02 -0.04 7.75 7.69 1dqcA19 TYR 46 H -0.36 0.22 0.03 -0.55 8.29 7.62 1dqcA19 TYR 46 HA 0.05 0.17 0.68 -0.75 4.56 4.71 1dqcA19 TYR 46 HB2 0.05 -0.02 -0.12 -0.04 3.06 2.93 1dqcA19 TYR 46 HB3 0.05 -0.06 -0.28 -0.04 2.98 2.65 1dqcA19 TYR 46 HD2 -0.13 -0.16 -0.23 -0.04 7.15 6.59 1dqcA19 TYR 46 HE2 -0.13 -0.05 0.05 -0.04 6.85 6.68 1dqcA19 ASN 47 H -0.02 1.05 0.30 -0.55 8.53 9.31 1dqcA19 ASN 47 HA -0.39 0.20 0.79 -0.75 4.76 4.60 1dqcA19 ASN 47 HB2 -0.03 0.08 -0.56 -0.04 2.88 2.32 1dqcA19 ASN 47 HB3 -0.05 -0.16 -0.07 -0.04 2.79 2.47 1dqcA19 ASN 47 HD21 -0.05 0.21 -0.33 -0.04 7.03 6.82 1dqcA19 ASN 47 HD22 0.21 -0.07 -0.39 -0.04 7.74 7.45 1dqcA19 ALA 48 H -0.28 0.29 -0.12 -0.55 8.40 7.74 1dqcA19 ALA 48 HA -0.38 0.14 0.28 -0.75 4.34 3.63 1dqcA19 ALA 48 HB3 -0.19 0.03 0.10 -0.04 1.41 1.31 1dqcA19 TYR 49 H -0.83 0.13 -0.06 -0.55 8.29 6.98 1dqcA19 TYR 49 HA -0.02 0.06 0.34 -0.75 4.56 4.19 1dqcA19 TYR 49 HB2 -0.00 0.04 -0.02 -0.04 3.06 3.04 1dqcA19 TYR 49 HB3 0.00 0.01 0.09 -0.04 2.98 3.04 1dqcA19 TYR 49 HD2 0.01 0.08 -0.17 -0.04 7.15 7.02 1dqcA19 TYR 49 HE2 0.01 0.04 -0.09 -0.04 6.85 6.77 1dqcA19 LEU 50 H -0.19 0.09 -1.06 -0.55 8.37 6.66 1dqcA19 LEU 50 HA 0.09 0.15 0.74 -0.75 4.35 4.58 1dqcA19 LEU 50 HB2 0.24 -0.09 -0.09 -0.04 1.64 1.66 1dqcA19 LEU 50 HB3 0.06 -0.03 0.02 -0.04 1.64 1.64 1dqcA19 LEU 50 HG 0.10 0.00 -0.01 -0.04 1.64 1.69 1dqcA19 LEU 50 HD13 0.17 -0.03 -0.34 -0.04 0.93 0.69 1dqcA19 LEU 50 HD23 0.21 -0.02 -0.12 -0.04 0.89 0.93 1dqcA19 LYS 51 H -0.17 0.88 -0.00 -0.55 8.42 8.58 1dqcA19 LYS 51 HA -0.41 -0.02 0.34 -0.75 4.32 3.47 1dqcA19 LYS 51 HB2 -0.05 0.05 -0.43 -0.04 1.87 1.40 1dqcA19 LYS 51 HB3 -0.07 -0.08 0.19 -0.04 1.79 1.79 1dqcA19 LYS 51 HG2 -0.14 0.01 0.12 -0.04 1.46 1.40 1dqcA19 LYS 51 HG3 -0.07 0.07 -0.04 -0.04 1.46 1.38 1dqcA19 LYS 51 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 1dqcA19 LYS 51 HD3 -0.02 -0.05 0.05 -0.04 1.68 1.62 1dqcA19 LYS 51 HE2 -0.02 0.02 0.02 -0.04 2.99 2.96 1dqcA19 LYS 51 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1dqcA19 VAL 52 H -0.16 0.21 -0.77 -0.55 8.24 6.97 1dqcA19 VAL 52 HA 0.04 0.12 0.65 -0.75 4.13 4.19 1dqcA19 VAL 52 HB 0.01 -0.17 0.19 -0.04 2.12 2.11 1dqcA19 VAL 52 HG13 0.01 0.14 -0.09 -0.04 0.97 0.98 1dqcA19 VAL 52 HG23 0.00 0.00 -0.09 -0.04 0.95 0.83 1dqcA19 CYS 53 H 0.01 0.17 0.14 -0.55 8.50 8.27 1dqcA19 CYS 53 HA 0.03 0.06 0.95 -0.75 4.58 4.87 1dqcA19 CYS 53 HB2 -0.00 -0.07 0.07 -0.04 2.97 2.93 1dqcA19 CYS 53 HB3 -0.03 -0.02 -0.09 -0.04 2.97 2.79 1dqcA19 ASP 54 H -0.04 0.48 -0.09 -0.55 8.40 8.20 1dqcA19 ASP 54 HA -0.23 0.12 0.50 -0.75 4.63 4.27 1dqcA19 ASP 54 HB2 0.04 0.12 -0.57 -0.04 2.71 2.26 1dqcA19 ASP 54 HB3 0.08 -0.00 -0.23 -0.04 2.70 2.51 1dqcA19 TRP 55 H -0.27 0.15 0.14 -0.55 7.97 7.45 1dqcA19 TRP 55 HA -0.05 0.26 0.47 -0.75 4.62 4.55 1dqcA19 TRP 55 HB2 -0.01 -0.14 0.13 -0.04 3.23 3.17 1dqcA19 TRP 55 HB3 -0.02 0.05 0.17 -0.04 3.23 3.38 1dqcA19 TRP 55 HD1 0.00 -0.03 0.09 -0.04 7.22 7.25 1dqcA19 TRP 55 HE1 -0.00 0.04 0.03 -0.04 10.20 10.23 1dqcA19 TRP 55 HE3 -0.04 0.02 0.11 -0.04 7.59 7.64 1dqcA19 TRP 55 HZ2 -0.01 0.01 0.01 -0.04 7.44 7.41 1dqcA19 TRP 55 HZ3 -0.02 0.03 0.04 -0.04 7.13 7.14 1dqcA19 TRP 55 HH2 -0.01 0.02 0.01 -0.04 7.19 7.17 1dqcA19 PRO 56 HA 0.20 0.17 0.39 -0.51 4.44 4.69 1dqcA19 PRO 56 HB2 0.06 0.05 0.00 -0.04 2.28 2.35 1dqcA19 PRO 56 HB3 -0.60 0.08 0.06 -0.04 2.02 1.52 1dqcA19 PRO 56 HG2 0.07 0.02 0.02 -0.04 2.03 2.11 1dqcA19 PRO 56 HG3 -0.05 0.11 0.06 -0.04 2.03 2.10 1dqcA19 PRO 56 HD2 0.37 0.06 0.27 -0.04 3.68 4.34 1dqcA19 PRO 56 HD3 0.04 0.32 0.25 -0.04 3.65 4.22 1dqcA19 SER 57 H 0.19 0.01 -0.43 -0.55 8.46 7.68 1dqcA19 SER 57 HA 0.07 0.17 0.55 -0.75 4.49 4.52 1dqcA19 SER 57 HB2 0.03 0.05 -0.07 -0.04 3.95 3.93 1dqcA19 SER 57 HB3 0.03 0.05 0.04 -0.04 3.93 4.01 1dqcA19 LYS 58 H 0.17 0.01 -0.18 -0.55 8.42 7.87 1dqcA19 LYS 58 HA 0.07 0.19 0.67 -0.75 4.32 4.50 1dqcA19 LYS 58 HB2 0.18 -0.01 -0.01 -0.04 1.87 1.99 1dqcA19 LYS 58 HB3 0.09 0.04 -0.01 -0.04 1.79 1.88 1dqcA19 LYS 58 HG2 0.07 -0.04 -0.25 -0.04 1.46 1.20 1dqcA19 LYS 58 HG3 0.18 -0.05 -0.00 -0.04 1.46 1.55 1dqcA19 LYS 58 HD2 0.04 0.04 -0.03 -0.04 1.69 1.70 1dqcA19 LYS 58 HD3 0.02 0.02 -0.05 -0.04 1.68 1.62 1dqcA19 LYS 58 HE2 0.14 -0.04 -0.00 -0.04 2.99 3.04 1dqcA19 LYS 58 HE3 0.13 0.02 -0.02 -0.04 2.99 3.08 1dqcA19 ALA 59 H 0.12 0.41 -0.08 -0.55 8.40 8.30 1dqcA19 ALA 59 HA 0.07 -0.03 0.37 -0.75 4.34 3.99 1dqcA19 ALA 59 HB3 -0.08 0.03 -0.20 -0.04 1.41 1.11 1dqcA19 GLY 60 H 0.05 -0.06 -0.90 -0.55 8.43 6.98 1dqcA19 GLY 60 HA2 0.05 0.08 0.22 -0.51 4.01 3.85 1dqcA19 GLY 60 HA3 0.03 0.01 0.21 -0.51 4.01 3.75 1dqcA19 CYS 61 H 0.05 0.09 0.03 -0.55 8.50 8.11 1dqcA19 CYS 61 HA 0.16 0.15 0.49 -0.75 4.58 4.63 1dqcA19 CYS 61 HB2 -0.08 0.01 -0.48 -0.04 2.97 2.38 1dqcA19 CYS 61 HB3 -0.02 -0.08 0.20 -0.04 2.97 3.03 1dqcA19 THR 62 H 0.16 0.23 0.04 -0.55 8.28 8.15 1dqcA19 THR 62 HA 0.07 0.13 0.77 -0.75 4.39 4.60 1dqcA19 THR 62 HB 0.08 0.06 0.26 -0.04 4.32 4.67 1dqcA19 THR 62 HG23 0.05 0.00 0.10 -0.04 1.22 1.33 1dqcA19 SER 63 H 0.07 0.26 -0.44 -0.55 8.46 7.81 1dqcA19 SER 63 HA 0.05 0.23 0.95 -0.75 4.49 4.96 1dqcA19 SER 63 HB2 0.03 -0.27 -0.19 -0.04 3.95 3.48 1dqcA19 SER 63 HB3 -0.05 0.15 -0.04 -0.04 3.93 3.95 1dqcA19 VAL 64 H 0.06 0.13 -0.26 -0.55 8.24 7.62 1dqcA19 VAL 64 HA 0.04 -0.03 0.28 -0.75 4.13 3.67 1dqcA19 VAL 64 HB 0.01 -0.02 0.17 -0.04 2.12 2.23 1dqcA19 VAL 64 HG13 0.03 -0.00 -0.02 -0.04 0.97 0.93 1dqcA19 VAL 64 HG23 0.07 0.08 -0.24 -0.04 0.95 0.82 1dqcA19 ASN 65 H 0.07 -0.09 -1.00 -0.55 8.53 6.96 1dqcA19 ASN 65 HA 0.08 0.12 0.45 -0.75 4.76 4.66 1dqcA19 ASN 65 HB2 0.12 0.26 -0.53 -0.04 2.88 2.69 1dqcA19 ASN 65 HB3 0.11 -0.14 -0.35 -0.04 2.79 2.37 1dqcA19 ASN 65 HD21 0.20 0.47 0.06 -0.04 7.03 7.71 1dqcA19 ASN 65 HD22 0.48 -0.13 0.08 -0.04 7.74 8.13 1dqcA19 LYS 66 H 0.06 0.19 -0.12 -0.55 8.42 8.00 1dqcA19 LYS 66 HA 0.04 0.13 0.49 -0.75 4.32 4.23 1dqcA19 LYS 66 HB2 0.06 0.01 0.14 -0.04 1.87 2.04 1dqcA19 LYS 66 HB3 0.08 0.05 0.17 -0.04 1.79 2.06 1dqcA19 LYS 66 HG2 0.06 0.19 0.14 -0.04 1.46 1.80 1dqcA19 LYS 66 HG3 0.05 -0.19 -0.08 -0.04 1.46 1.21 1dqcA19 LYS 66 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.66 1dqcA19 LYS 66 HD3 0.05 0.04 0.03 -0.04 1.68 1.76 1dqcA19 LYS 66 HE2 0.06 0.11 0.13 -0.04 2.99 3.24 1dqcA19 LYS 66 HE3 0.05 -0.23 -0.02 -0.04 2.99 2.75 1dqcA19 GLU 67 H 0.02 0.20 -0.57 -0.55 8.60 7.71 1dqcA19 GLU 67 HA 0.03 0.16 0.58 -0.75 4.29 4.30 1dqcA19 GLU 67 HB2 0.01 -0.01 -0.15 -0.04 2.09 1.89 1dqcA19 GLU 67 HB3 0.03 0.05 -0.06 -0.04 1.99 1.97 1dqcA19 GLU 67 HG2 0.05 0.29 -0.29 -0.04 2.34 2.35 1dqcA19 GLU 67 HG3 0.04 -0.29 -0.89 -0.04 2.34 1.17 1dqcA19 CYS 68 H -0.03 -0.02 0.01 -0.55 8.50 7.91 1dqcA19 CYS 68 HA -0.17 0.02 0.32 -0.75 4.58 4.00 1dqcA19 CYS 68 HB2 -0.17 -0.10 -0.20 -0.04 2.97 2.46 1dqcA19 CYS 68 HB3 -0.95 0.22 -0.03 -0.04 2.97 2.16 1dqcA19 HIS 69 H -0.58 0.04 0.18 -0.55 8.41 7.50 1dqcA19 HIS 69 HA -0.32 -0.02 0.36 -0.75 4.63 3.90 1dqcA19 HIS 69 HB2 -0.13 0.13 -0.03 -0.04 3.26 3.19 1dqcA19 HIS 69 HB3 -0.13 -0.06 0.17 -0.04 3.20 3.15 1dqcA19 HIS 69 HD2 -0.10 -0.05 0.10 -0.04 6.97 6.88 1dqcA19 HIS 69 HE1 0.02 -0.05 -0.06 -0.04 7.75 7.62 1dqcA19 LEU 70 H -1.11 -0.08 -0.50 -0.55 8.37 6.13 1dqcA19 LEU 70 HA -0.22 0.16 0.70 -0.75 4.35 4.24 1dqcA19 LEU 70 HB2 -0.19 0.10 -0.19 -0.04 1.64 1.32 1dqcA19 LEU 70 HB3 0.01 -0.18 0.11 -0.04 1.64 1.53 1dqcA19 LEU 70 HG -0.08 0.27 0.09 -0.04 1.64 1.89 1dqcA19 LEU 70 HD13 -0.01 0.00 -0.11 -0.04 0.93 0.77 1dqcA19 LEU 70 HD23 0.01 -0.06 0.06 -0.04 0.89 0.86 1dqcA19 TRP 71 H 0.07 0.08 0.10 -0.55 7.97 7.67 1dqcA19 TRP 71 HA 0.02 0.02 0.36 -0.75 4.62 4.26 1dqcA19 TRP 71 HB2 0.02 -0.02 0.09 -0.04 3.23 3.28 1dqcA19 TRP 71 HB3 0.02 -0.02 -0.12 -0.04 3.23 3.07 1dqcA19 TRP 71 HD1 0.03 -0.08 -0.65 -0.04 7.22 6.48 1dqcA19 TRP 71 HE1 0.03 -0.07 -0.08 -0.04 10.20 10.04 1dqcA19 TRP 71 HE3 0.02 0.03 -0.13 -0.04 7.59 7.47 1dqcA19 TRP 71 HZ2 0.01 0.00 -0.03 -0.04 7.44 7.39 1dqcA19 TRP 71 HZ3 -0.01 -0.01 0.07 -0.04 7.13 7.14 1dqcA19 TRP 71 HH2 -0.02 -0.09 0.03 -0.04 7.19 7.06 1dqcA19 LYS 72 H 0.37 0.19 0.12 -0.55 8.42 8.55 1dqcA19 LYS 72 HA 0.34 0.07 0.47 -0.75 4.32 4.44 1dqcA19 LYS 72 HB2 0.10 -0.04 -0.03 -0.04 1.87 1.86 1dqcA19 LYS 72 HB3 0.08 0.26 -0.17 -0.04 1.79 1.92 1dqcA19 LYS 72 HG2 0.13 -0.15 -0.22 -0.04 1.46 1.18 1dqcA19 LYS 72 HG3 0.10 0.01 -0.04 -0.04 1.46 1.49 1dqcA19 LYS 72 HD2 0.04 0.05 -0.15 -0.04 1.69 1.59 1dqcA19 LYS 72 HD3 0.05 -0.01 -0.08 -0.04 1.68 1.61 1dqcA19 LYS 72 HE2 0.05 -0.01 -0.08 -0.04 2.99 2.91 1dqcA19 LYS 72 HE3 0.05 0.00 -0.08 -0.04 2.99 2.92 1dqcA19 THR 73 H 0.19 0.17 0.04 -0.55 8.28 8.12 1dqcA19 THR 73 HA 0.08 0.24 0.73 -0.75 4.39 4.69 1dqcA19 THR 73 HB 0.07 0.03 0.07 -0.04 4.32 4.45 1dqcA19 THR 73 HG23 0.05 0.01 -0.12 -0.04 1.22 1.11