============================================================================= 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 -22.681 2.626 6.747 -99.200 -91.000 PHE 4 1.000 -15.058 4.906 2.979 -99.200 -91.000 TYR 9 0.840 -4.126 8.012 8.932 -99.200 -91.000 TYR 22 0.840 -3.179 7.310 -2.916 -99.200 -91.000 PHE 27 1.000 1.060 -4.093 3.304 -99.200 -91.000 TYR 28 0.840 -2.393 2.595 1.561 -99.200 -91.000 HIS 31 0.900 -6.148 -1.762 13.548 -99.200 -91.000 HIS 45 0.900 5.685 -2.000 -4.683 -99.200 -91.000 TYR 46 0.840 4.555 -5.663 2.235 -99.200 -91.000 TYR 49 0.840 0.014 -12.797 -7.923 -99.200 -91.000 TRP 55 1.040 15.552 -6.128 -5.309 -99.200 -91.000 TRP6 55 1.020 16.704 -4.263 -4.338 -99.200 -91.000 HIS 69 0.900 12.592 9.140 -2.662 -99.200 -91.000 TRP 71 1.040 6.834 8.034 4.092 -99.200 -91.000 TRP6 71 1.020 4.801 8.781 3.064 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dqcA1 TYR 1 HA -0.05 0.00 0.14 -0.75 4.56 3.89 1dqcA1 TYR 1 HB2 -0.01 -0.00 0.02 -0.04 3.06 3.02 1dqcA1 TYR 1 HB3 -0.01 -0.07 -0.07 -0.04 2.98 2.79 1dqcA1 TYR 1 HD2 -0.02 -0.04 -0.10 -0.04 7.15 6.95 1dqcA1 TYR 1 HE2 -0.02 0.01 -0.03 -0.04 6.85 6.77 1dqcA1 LEU 2 H -0.08 0.20 0.05 -0.55 8.37 7.99 1dqcA1 LEU 2 HA -0.99 -0.08 0.39 -0.75 4.35 2.92 1dqcA1 LEU 2 HB2 -0.29 0.01 -0.17 -0.04 1.64 1.15 1dqcA1 LEU 2 HB3 -0.43 0.16 0.11 -0.04 1.64 1.44 1dqcA1 LEU 2 HG -0.30 0.04 0.02 -0.04 1.64 1.35 1dqcA1 LEU 2 HD13 -1.14 0.01 -0.09 -0.04 0.93 -0.33 1dqcA1 LEU 2 HD23 -0.30 0.00 0.06 -0.04 0.89 0.60 1dqcA1 ALA 3 H -0.38 0.09 -0.01 -0.55 8.40 7.55 1dqcA1 ALA 3 HA -0.27 0.21 0.54 -0.75 4.34 4.07 1dqcA1 ALA 3 HB3 0.27 0.00 0.07 -0.04 1.41 1.72 1dqcA1 PHE 4 H -1.22 -0.08 -0.58 -0.55 8.34 5.90 1dqcA1 PHE 4 HA -0.04 0.29 0.89 -0.75 4.62 5.01 1dqcA1 PHE 4 HB2 -0.05 -0.20 0.14 -0.04 3.15 3.00 1dqcA1 PHE 4 HB3 -0.03 0.32 0.07 -0.04 3.06 3.39 1dqcA1 PHE 4 HD2 -0.02 0.01 -0.10 -0.04 7.28 7.13 1dqcA1 PHE 4 HE2 0.01 0.02 0.03 -0.04 7.38 7.40 1dqcA1 PHE 4 HZ 0.01 0.03 0.04 -0.04 7.32 7.36 1dqcA1 ARG 5 H 0.05 0.11 0.10 -0.55 8.46 8.17 1dqcA1 ARG 5 HA -0.03 -0.02 0.32 -0.75 4.34 3.86 1dqcA1 ARG 5 HB2 -0.23 -0.02 -0.12 -0.04 1.90 1.48 1dqcA1 ARG 5 HB3 -0.13 0.36 -0.21 -0.04 1.80 1.77 1dqcA1 ARG 5 HG2 -0.10 0.01 0.03 -0.04 1.67 1.57 1dqcA1 ARG 5 HG3 -0.06 0.03 0.16 -0.04 1.67 1.76 1dqcA1 ARG 5 HD2 -0.05 -0.00 0.05 -0.04 3.22 3.17 1dqcA1 ARG 5 HD3 -0.04 -0.05 0.11 -0.04 3.22 3.20 1dqcA1 CYS 6 H 0.10 -0.02 -0.72 -0.55 8.50 7.31 1dqcA1 CYS 6 HA 0.02 0.21 0.66 -0.75 4.58 4.71 1dqcA1 CYS 6 HB2 0.05 0.01 -0.16 -0.04 2.97 2.82 1dqcA1 CYS 6 HB3 0.05 -0.12 -0.46 -0.04 2.97 2.40 1dqcA1 GLY 7 H 0.01 -0.02 -0.18 -0.55 8.43 7.69 1dqcA1 GLY 7 HA2 -0.13 0.06 0.21 -0.51 4.01 3.65 1dqcA1 GLY 7 HA3 -0.30 0.16 0.59 -0.51 4.01 3.96 1dqcA1 ARG 8 H -0.55 0.21 0.13 -0.55 8.46 7.70 1dqcA1 ARG 8 HA -0.28 0.05 0.34 -0.75 4.34 3.70 1dqcA1 ARG 8 HB2 -0.34 -0.01 0.13 -0.04 1.90 1.64 1dqcA1 ARG 8 HB3 -0.67 0.05 0.07 -0.04 1.80 1.21 1dqcA1 ARG 8 HG2 -0.27 0.06 -0.01 -0.04 1.67 1.40 1dqcA1 ARG 8 HG3 -0.43 -0.00 0.16 -0.04 1.67 1.36 1dqcA1 ARG 8 HD2 -0.15 -0.03 0.04 -0.04 3.22 3.04 1dqcA1 ARG 8 HD3 -0.12 0.03 0.03 -0.04 3.22 3.11 1dqcA1 TYR 9 H -0.68 0.15 -0.92 -0.55 8.29 6.29 1dqcA1 TYR 9 HA -0.23 0.11 0.60 -0.75 4.56 4.29 1dqcA1 TYR 9 HB2 -0.11 0.19 -0.12 -0.04 3.06 2.97 1dqcA1 TYR 9 HB3 -0.15 -0.10 0.18 -0.04 2.98 2.87 1dqcA1 TYR 9 HD2 -0.15 0.15 -0.09 -0.04 7.15 7.01 1dqcA1 TYR 9 HE2 -0.13 0.00 -0.00 -0.04 6.85 6.68 1dqcA1 SER 10 H -0.12 0.41 -0.70 -0.55 8.46 7.51 1dqcA1 SER 10 HA -0.04 0.16 0.41 -0.75 4.49 4.28 1dqcA1 SER 10 HB2 0.09 0.07 0.13 -0.04 3.95 4.19 1dqcA1 SER 10 HB3 0.02 0.14 -0.37 -0.04 3.93 3.68 1dqcA1 PRO 11 HA -0.13 0.07 0.40 -0.51 4.44 4.27 1dqcA1 PRO 11 HB2 0.15 0.01 0.03 -0.04 2.28 2.43 1dqcA1 PRO 11 HB3 0.08 -0.03 0.06 -0.04 2.02 2.08 1dqcA1 PRO 11 HG2 0.14 0.01 -0.17 -0.04 2.03 1.96 1dqcA1 PRO 11 HG3 -0.22 0.08 0.01 -0.04 2.03 1.85 1dqcA1 PRO 11 HD2 -0.12 0.12 -0.24 -0.04 3.68 3.39 1dqcA1 PRO 11 HD3 -0.19 0.13 -0.36 -0.04 3.65 3.20 1dqcA1 CYS 12 H -0.06 0.03 -0.78 -0.55 8.50 7.14 1dqcA1 CYS 12 HA -0.05 0.19 0.75 -0.75 4.58 4.72 1dqcA1 CYS 12 HB2 -0.02 0.15 -0.16 -0.04 2.97 2.91 1dqcA1 CYS 12 HB3 -0.01 -0.10 -0.01 -0.04 2.97 2.81 1dqcA1 LEU 13 H -0.01 0.02 0.09 -0.55 8.37 7.93 1dqcA1 LEU 13 HA 0.06 0.24 0.80 -0.75 4.35 4.70 1dqcA1 LEU 13 HB2 0.01 -0.05 0.03 -0.04 1.64 1.59 1dqcA1 LEU 13 HB3 0.04 0.01 -0.01 -0.04 1.64 1.64 1dqcA1 LEU 13 HG -0.02 0.05 -0.25 -0.04 1.64 1.37 1dqcA1 LEU 13 HD13 0.03 -0.00 -0.04 -0.04 0.93 0.87 1dqcA1 LEU 13 HD23 0.16 -0.00 0.04 -0.04 0.89 1.05 1dqcA1 ASP 14 H 0.02 -0.13 -0.03 -0.55 8.40 7.71 1dqcA1 ASP 14 HA 0.04 0.24 0.77 -0.75 4.63 4.92 1dqcA1 ASP 14 HB2 0.02 -0.02 0.18 -0.04 2.71 2.86 1dqcA1 ASP 14 HB3 0.03 0.04 -0.14 -0.04 2.70 2.58 1dqcA1 ASP 15 H 0.02 0.21 0.14 -0.55 8.40 8.22 1dqcA1 ASP 15 HA 0.03 0.16 0.67 -0.75 4.63 4.74 1dqcA1 ASP 15 HB2 0.05 0.09 0.07 -0.04 2.71 2.88 1dqcA1 ASP 15 HB3 0.05 -0.09 -0.14 -0.04 2.70 2.49 1dqcA1 GLY 16 H 0.02 0.67 0.35 -0.55 8.43 8.92 1dqcA1 GLY 16 HA2 0.03 0.01 0.37 -0.51 4.01 3.90 1dqcA1 GLY 16 HA3 0.03 0.15 0.75 -0.51 4.01 4.43 1dqcA1 PRO 17 HA -0.04 0.07 0.62 -0.51 4.44 4.57 1dqcA1 PRO 17 HB2 0.41 0.02 0.00 -0.04 2.28 2.68 1dqcA1 PRO 17 HB3 0.39 0.02 0.11 -0.04 2.02 2.50 1dqcA1 PRO 17 HG2 0.11 0.04 0.14 -0.04 2.03 2.27 1dqcA1 PRO 17 HG3 0.12 0.06 0.11 -0.04 2.03 2.28 1dqcA1 PRO 17 HD2 0.06 0.12 0.26 -0.04 3.68 4.08 1dqcA1 PRO 17 HD3 0.08 0.11 0.21 -0.04 3.65 4.01 1dqcA1 ASN 18 H -0.41 0.73 0.43 -0.55 8.53 8.73 1dqcA1 ASN 18 HA 0.03 0.17 0.82 -0.75 4.76 5.02 1dqcA1 ASN 18 HB2 -0.07 0.02 -0.10 -0.04 2.88 2.68 1dqcA1 ASN 18 HB3 -0.03 0.05 -0.09 -0.04 2.79 2.68 1dqcA1 ASN 18 HD21 -0.01 0.01 -0.29 -0.04 7.03 6.70 1dqcA1 ASN 18 HD22 0.00 -0.05 -0.13 -0.04 7.74 7.52 1dqcA1 VAL 19 H 0.03 0.15 0.15 -0.55 8.24 8.02 1dqcA1 VAL 19 HA 0.12 0.00 0.58 -0.75 4.13 4.09 1dqcA1 VAL 19 HB 0.08 0.00 0.14 -0.04 2.12 2.30 1dqcA1 VAL 19 HG13 0.01 0.00 0.07 -0.04 0.97 1.01 1dqcA1 VAL 19 HG23 0.08 0.01 0.02 -0.04 0.95 1.01 1dqcA1 ASN 20 H 0.07 0.10 0.23 -0.55 8.53 8.39 1dqcA1 ASN 20 HA -0.86 0.09 0.52 -0.75 4.76 3.75 1dqcA1 ASN 20 HB2 -0.25 -0.12 0.04 -0.04 2.88 2.51 1dqcA1 ASN 20 HB3 -0.00 -0.14 0.09 -0.04 2.79 2.70 1dqcA1 ASN 20 HD21 0.30 -0.13 0.13 -0.04 7.03 7.29 1dqcA1 ASN 20 HD22 0.44 0.09 -0.03 -0.04 7.74 8.21 1dqcA1 LEU 21 H -0.40 0.12 0.17 -0.55 8.37 7.71 1dqcA1 LEU 21 HA -0.09 0.26 0.78 -0.75 4.35 4.54 1dqcA1 LEU 21 HB2 0.17 -0.02 0.11 -0.04 1.64 1.85 1dqcA1 LEU 21 HB3 -0.18 -0.01 0.15 -0.04 1.64 1.56 1dqcA1 LEU 21 HG -0.01 0.01 -0.00 -0.04 1.64 1.59 1dqcA1 LEU 21 HD13 -0.06 0.01 -0.01 -0.04 0.93 0.83 1dqcA1 LEU 21 HD23 -0.09 0.01 -0.38 -0.04 0.89 0.40 1dqcA1 TYR 22 H 0.08 0.02 -0.08 -0.55 8.29 7.76 1dqcA1 TYR 22 HA 0.00 0.01 0.88 -0.75 4.56 4.71 1dqcA1 TYR 22 HB2 0.14 -0.10 0.17 -0.04 3.06 3.24 1dqcA1 TYR 22 HB3 0.12 0.06 0.02 -0.04 2.98 3.14 1dqcA1 TYR 22 HD2 -0.05 -0.14 -0.12 -0.04 7.15 6.81 1dqcA1 TYR 22 HE2 -0.01 0.03 -0.03 -0.04 6.85 6.80 1dqcA1 SER 23 H 0.36 0.02 0.12 -0.55 8.46 8.41 1dqcA1 SER 23 HA 0.24 0.07 0.35 -0.75 4.49 4.39 1dqcA1 SER 23 HB2 0.48 -0.03 0.19 -0.04 3.95 4.56 1dqcA1 SER 23 HB3 0.35 0.31 0.05 -0.04 3.93 4.60 1dqcA1 CYS 24 H 0.14 -0.13 0.21 -0.55 8.50 8.18 1dqcA1 CYS 24 HA -0.05 0.19 0.83 -0.75 4.58 4.79 1dqcA1 CYS 24 HB2 -0.06 0.26 0.05 -0.04 2.97 3.18 1dqcA1 CYS 24 HB3 -0.00 -0.13 0.13 -0.04 2.97 2.93 1dqcA1 CYS 25 H 0.21 -0.18 0.19 -0.55 8.50 8.17 1dqcA1 CYS 25 HA 0.23 0.45 0.89 -0.75 4.58 5.39 1dqcA1 CYS 25 HB2 0.22 -0.11 0.14 -0.04 2.97 3.18 1dqcA1 CYS 25 HB3 0.18 0.01 0.03 -0.04 2.97 3.14 1dqcA1 SER 26 H 0.33 -0.09 0.07 -0.55 8.46 8.23 1dqcA1 SER 26 HA 0.29 0.43 0.14 -0.75 4.49 4.60 1dqcA1 SER 26 HB2 0.33 -0.07 0.06 -0.04 3.95 4.24 1dqcA1 SER 26 HB3 0.24 0.08 0.02 -0.04 3.93 4.24 1dqcA1 PHE 27 H 0.38 0.45 0.10 -0.55 8.34 8.71 1dqcA1 PHE 27 HA 0.14 0.06 0.46 -0.75 4.62 4.54 1dqcA1 PHE 27 HB2 -0.03 -0.02 0.19 -0.04 3.15 3.25 1dqcA1 PHE 27 HB3 -0.11 0.03 0.09 -0.04 3.06 3.04 1dqcA1 PHE 27 HD2 -0.22 -0.21 -0.09 -0.04 7.28 6.72 1dqcA1 PHE 27 HE2 -0.18 -0.01 -0.15 -0.04 7.38 7.00 1dqcA1 PHE 27 HZ -0.16 -0.00 -0.10 -0.04 7.32 7.01 1dqcA1 TYR 28 H -0.38 0.34 0.11 -0.55 8.29 7.82 1dqcA1 TYR 28 HA -0.35 0.16 0.69 -0.75 4.56 4.31 1dqcA1 TYR 28 HB2 -0.25 0.05 -0.23 -0.04 3.06 2.59 1dqcA1 TYR 28 HB3 -0.26 0.02 -0.22 -0.04 2.98 2.48 1dqcA1 TYR 28 HD2 -0.08 0.06 -0.52 -0.04 7.15 6.56 1dqcA1 TYR 28 HE2 -0.04 -0.01 0.01 -0.04 6.85 6.77 1dqcA1 ASN 29 H -0.37 0.34 -0.21 -0.55 8.53 7.74 1dqcA1 ASN 29 HA -0.34 0.04 0.79 -0.75 4.76 4.50 1dqcA1 ASN 29 HB2 -0.01 0.06 0.04 -0.04 2.88 2.93 1dqcA1 ASN 29 HB3 -0.04 -0.10 0.19 -0.04 2.79 2.80 1dqcA1 ASN 29 HD21 0.03 0.00 -0.25 -0.04 7.03 6.77 1dqcA1 ASN 29 HD22 0.06 -0.03 -0.12 -0.04 7.74 7.61 1dqcA1 CYS 30 H -0.11 0.70 0.22 -0.55 8.50 8.77 1dqcA1 CYS 30 HA -0.06 0.08 0.52 -0.75 4.58 4.36 1dqcA1 CYS 30 HB2 -0.01 -0.20 0.13 -0.04 2.97 2.85 1dqcA1 CYS 30 HB3 -0.02 0.09 -0.06 -0.04 2.97 2.94 1dqcA1 HIS 31 H -0.00 0.59 0.26 -0.55 8.41 8.71 1dqcA1 HIS 31 HA -0.02 -0.01 0.80 -0.75 4.63 4.65 1dqcA1 HIS 31 HB2 -0.03 -0.02 -0.06 -0.04 3.26 3.11 1dqcA1 HIS 31 HB3 -0.05 0.13 0.06 -0.04 3.20 3.30 1dqcA1 HIS 31 HD2 -0.05 -0.04 -0.04 -0.04 6.97 6.80 1dqcA1 HIS 31 HE1 -0.02 -0.02 -0.08 -0.04 7.75 7.58 1dqcA1 LYS 32 H 0.09 0.10 0.04 -0.55 8.42 8.09 1dqcA1 LYS 32 HA 0.01 0.05 0.31 -0.75 4.32 3.94 1dqcA1 LYS 32 HB2 0.14 -0.05 -0.19 -0.04 1.87 1.74 1dqcA1 LYS 32 HB3 -0.26 0.17 0.04 -0.04 1.79 1.70 1dqcA1 LYS 32 HG2 -0.01 0.08 0.14 -0.04 1.46 1.62 1dqcA1 LYS 32 HG3 0.03 0.01 0.04 -0.04 1.46 1.50 1dqcA1 LYS 32 HD2 -0.09 -0.02 0.07 -0.04 1.69 1.62 1dqcA1 LYS 32 HD3 -0.01 0.04 0.04 -0.04 1.68 1.70 1dqcA1 LYS 32 HE2 0.04 -0.01 -0.00 -0.04 2.99 2.98 1dqcA1 LYS 32 HE3 0.12 -0.00 -0.04 -0.04 2.99 3.02 1dqcA1 CYS 33 H -0.11 0.07 0.15 -0.55 8.50 8.05 1dqcA1 CYS 33 HA -0.03 0.11 0.54 -0.75 4.58 4.45 1dqcA1 CYS 33 HB2 -0.04 -0.05 0.15 -0.04 2.97 2.99 1dqcA1 CYS 33 HB3 -0.07 -0.03 0.21 -0.04 2.97 3.05 1dqcA1 LEU 34 H -0.19 0.49 -0.74 -0.55 8.37 7.39 1dqcA1 LEU 34 HA -0.09 -0.07 0.75 -0.75 4.35 4.19 1dqcA1 LEU 34 HB2 -0.63 -0.04 -0.22 -0.04 1.64 0.70 1dqcA1 LEU 34 HB3 -0.39 -0.10 0.01 -0.04 1.64 1.12 1dqcA1 LEU 34 HG -0.19 0.17 0.10 -0.04 1.64 1.67 1dqcA1 LEU 34 HD13 -0.15 -0.03 -0.03 -0.04 0.93 0.68 1dqcA1 LEU 34 HD23 -0.24 -0.05 -0.00 -0.04 0.89 0.56 1dqcA1 ALA 35 H -0.01 -0.03 0.19 -0.55 8.40 8.00 1dqcA1 ALA 35 HA -0.12 0.42 1.01 -0.75 4.34 4.90 1dqcA1 ALA 35 HB3 -0.25 0.01 -0.12 -0.04 1.41 1.01 1dqcA1 ARG 36 H -0.05 0.34 0.06 -0.55 8.46 8.25 1dqcA1 ARG 36 HA -0.12 0.00 0.57 -0.75 4.34 4.05 1dqcA1 ARG 36 HB2 0.01 0.01 0.08 -0.04 1.90 1.96 1dqcA1 ARG 36 HB3 -0.00 -0.01 0.08 -0.04 1.80 1.83 1dqcA1 ARG 36 HG2 -0.03 0.09 0.00 -0.04 1.67 1.68 1dqcA1 ARG 36 HG3 -0.08 -0.03 0.05 -0.04 1.67 1.57 1dqcA1 ARG 36 HD2 -0.00 -0.00 -0.01 -0.04 3.22 3.16 1dqcA1 ARG 36 HD3 -0.00 -0.00 -0.02 -0.04 3.22 3.15 1dqcA1 LEU 37 H -0.12 0.09 0.22 -0.55 8.37 8.01 1dqcA1 LEU 37 HA -0.02 0.26 0.53 -0.75 4.35 4.37 1dqcA1 LEU 37 HB2 -0.07 -0.10 0.08 -0.04 1.64 1.50 1dqcA1 LEU 37 HB3 0.12 -0.04 -0.02 -0.04 1.64 1.65 1dqcA1 LEU 37 HG -0.30 0.04 -0.04 -0.04 1.64 1.30 1dqcA1 LEU 37 HD13 -0.24 0.00 0.08 -0.04 0.93 0.73 1dqcA1 LEU 37 HD23 0.21 -0.01 -0.04 -0.04 0.89 1.02 1dqcA1 GLU 38 H 0.40 0.21 -0.03 -0.55 8.60 8.63 1dqcA1 GLU 38 HA 0.11 0.16 0.82 -0.75 4.29 4.63 1dqcA1 GLU 38 HB2 -0.20 -0.08 0.02 -0.04 2.09 1.80 1dqcA1 GLU 38 HB3 0.03 0.05 -0.06 -0.04 1.99 1.97 1dqcA1 GLU 38 HG2 0.26 0.08 -0.80 -0.04 2.34 1.83 1dqcA1 GLU 38 HG3 0.22 -0.01 -0.17 -0.04 2.34 2.34 1dqcA1 ASN 39 H 0.12 0.12 0.03 -0.55 8.53 8.26 1dqcA1 ASN 39 HA 0.23 0.26 0.19 -0.75 4.76 4.69 1dqcA1 ASN 39 HB2 0.19 -0.12 -0.01 -0.04 2.88 2.90 1dqcA1 ASN 39 HB3 0.12 -0.01 0.09 -0.04 2.79 2.95 1dqcA1 ASN 39 HD21 0.14 -0.07 -0.02 -0.04 7.03 7.04 1dqcA1 ASN 39 HD22 0.12 -0.04 -0.02 -0.04 7.74 7.76 1dqcA1 CYS 40 H 0.15 0.46 0.22 -0.55 8.50 8.78 1dqcA1 CYS 40 HA -0.04 0.08 0.38 -0.75 4.58 4.24 1dqcA1 CYS 40 HB2 -0.04 0.14 -0.07 -0.04 2.97 2.95 1dqcA1 CYS 40 HB3 -0.19 -0.02 -0.02 -0.04 2.97 2.70 1dqcA1 PRO 41 HA -0.04 0.07 0.44 -0.51 4.44 4.41 1dqcA1 PRO 41 HB2 -0.10 0.04 -0.04 -0.04 2.28 2.14 1dqcA1 PRO 41 HB3 -0.06 0.06 0.08 -0.04 2.02 2.06 1dqcA1 PRO 41 HG2 -0.18 0.02 0.03 -0.04 2.03 1.86 1dqcA1 PRO 41 HG3 -0.11 0.07 0.05 -0.04 2.03 1.99 1dqcA1 PRO 41 HD2 -0.19 0.05 0.14 -0.04 3.68 3.64 1dqcA1 PRO 41 HD3 -0.11 0.19 0.15 -0.04 3.65 3.84 1dqcA1 LYS 42 H -0.04 0.13 0.14 -0.55 8.42 8.10 1dqcA1 LYS 42 HA -0.02 0.02 0.31 -0.75 4.32 3.88 1dqcA1 LYS 42 HB2 -0.16 -0.08 -0.55 -0.04 1.87 1.03 1dqcA1 LYS 42 HB3 -0.39 0.07 0.17 -0.04 1.79 1.60 1dqcA1 LYS 42 HG2 0.09 0.01 0.04 -0.04 1.46 1.56 1dqcA1 LYS 42 HG3 0.03 -0.01 0.05 -0.04 1.46 1.49 1dqcA1 LYS 42 HD2 0.04 0.00 -0.01 -0.04 1.69 1.68 1dqcA1 LYS 42 HD3 -0.05 -0.02 -0.08 -0.04 1.68 1.50 1dqcA1 LYS 42 HE2 0.09 0.00 -0.02 -0.04 2.99 3.02 1dqcA1 LYS 42 HE3 0.10 -0.00 -0.01 -0.04 2.99 3.04 1dqcA1 GLY 43 H 0.00 0.06 -0.14 -0.55 8.43 7.81 1dqcA1 GLY 43 HA2 0.06 -0.01 0.24 -0.51 4.01 3.79 1dqcA1 GLY 43 HA3 0.07 -0.02 0.31 -0.51 4.01 3.86 1dqcA1 LEU 44 H -0.07 0.10 -0.63 -0.55 8.37 7.22 1dqcA1 LEU 44 HA -0.14 0.09 0.61 -0.75 4.35 4.15 1dqcA1 LEU 44 HB2 -0.22 -0.06 -0.16 -0.04 1.64 1.16 1dqcA1 LEU 44 HB3 -0.26 -0.11 -0.10 -0.04 1.64 1.13 1dqcA1 LEU 44 HG -0.68 0.21 -0.20 -0.04 1.64 0.94 1dqcA1 LEU 44 HD13 -0.46 -0.09 -0.06 -0.04 0.93 0.28 1dqcA1 LEU 44 HD23 -1.21 -0.04 -0.24 -0.04 0.89 -0.64 1dqcA1 HIS 45 H 0.08 0.41 0.13 -0.55 8.41 8.49 1dqcA1 HIS 45 HA 0.10 0.28 0.94 -0.75 4.63 5.20 1dqcA1 HIS 45 HB2 0.09 -0.07 0.04 -0.04 3.26 3.28 1dqcA1 HIS 45 HB3 0.07 0.11 -0.01 -0.04 3.20 3.32 1dqcA1 HIS 45 HD2 0.08 -0.27 -0.59 -0.04 6.97 6.15 1dqcA1 HIS 45 HE1 0.12 -0.09 0.05 -0.04 7.75 7.79 1dqcA1 TYR 46 H 0.32 0.16 0.08 -0.55 8.29 8.30 1dqcA1 TYR 46 HA -0.17 0.14 0.79 -0.75 4.56 4.57 1dqcA1 TYR 46 HB2 0.08 -0.04 0.09 -0.04 3.06 3.14 1dqcA1 TYR 46 HB3 0.02 -0.10 -0.03 -0.04 2.98 2.83 1dqcA1 TYR 46 HD2 -0.19 0.00 -0.12 -0.04 7.15 6.80 1dqcA1 TYR 46 HE2 -0.36 0.13 -0.33 -0.04 6.85 6.25 1dqcA1 ASN 47 H -0.23 0.54 -0.10 -0.55 8.53 8.19 1dqcA1 ASN 47 HA -0.09 0.19 0.51 -0.75 4.76 4.61 1dqcA1 ASN 47 HB2 -0.10 0.09 -0.21 -0.04 2.88 2.61 1dqcA1 ASN 47 HB3 0.00 -0.20 0.08 -0.04 2.79 2.63 1dqcA1 ASN 47 HD21 -0.01 0.07 -0.16 -0.04 7.03 6.88 1dqcA1 ASN 47 HD22 0.04 0.04 -0.18 -0.04 7.74 7.60 1dqcA1 ALA 48 H 0.03 0.50 0.22 -0.55 8.40 8.60 1dqcA1 ALA 48 HA 0.20 0.05 0.24 -0.75 4.34 4.07 1dqcA1 ALA 48 HB3 0.12 0.02 0.12 -0.04 1.41 1.63 1dqcA1 TYR 49 H 0.19 0.06 -0.60 -0.55 8.29 7.38 1dqcA1 TYR 49 HA 0.03 0.12 0.47 -0.75 4.56 4.43 1dqcA1 TYR 49 HB2 0.02 0.02 0.03 -0.04 3.06 3.09 1dqcA1 TYR 49 HB3 0.01 -0.02 -0.04 -0.04 2.98 2.90 1dqcA1 TYR 49 HD2 0.02 -0.00 -0.04 -0.04 7.15 7.09 1dqcA1 TYR 49 HE2 0.01 -0.01 -0.00 -0.04 6.85 6.81 1dqcA1 LEU 50 H 0.05 0.56 -0.26 -0.55 8.37 8.17 1dqcA1 LEU 50 HA -0.17 0.20 0.74 -0.75 4.35 4.37 1dqcA1 LEU 50 HB2 -0.02 -0.08 -0.01 -0.04 1.64 1.48 1dqcA1 LEU 50 HB3 -0.06 0.01 0.10 -0.04 1.64 1.65 1dqcA1 LEU 50 HG -0.26 0.28 -0.88 -0.04 1.64 0.74 1dqcA1 LEU 50 HD13 0.21 -0.05 -0.16 -0.04 0.93 0.89 1dqcA1 LEU 50 HD23 0.04 -0.00 -0.05 -0.04 0.89 0.83 1dqcA1 LYS 51 H 0.07 0.19 -0.06 -0.55 8.42 8.07 1dqcA1 LYS 51 HA 0.22 -0.03 0.20 -0.75 4.32 3.96 1dqcA1 LYS 51 HB2 0.07 0.00 -0.20 -0.04 1.87 1.71 1dqcA1 LYS 51 HB3 0.04 0.22 -0.12 -0.04 1.79 1.89 1dqcA1 LYS 51 HG2 0.16 -0.03 0.20 -0.04 1.46 1.75 1dqcA1 LYS 51 HG3 0.17 -0.01 0.05 -0.04 1.46 1.62 1dqcA1 LYS 51 HD2 0.05 0.00 0.07 -0.04 1.69 1.77 1dqcA1 LYS 51 HD3 0.08 -0.04 0.05 -0.04 1.68 1.73 1dqcA1 LYS 51 HE2 0.04 0.02 -0.05 -0.04 2.99 2.96 1dqcA1 LYS 51 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 1dqcA1 VAL 52 H -0.01 0.06 -0.50 -0.55 8.24 7.24 1dqcA1 VAL 52 HA -0.25 0.22 0.82 -0.75 4.13 4.17 1dqcA1 VAL 52 HB -0.17 -0.09 0.18 -0.04 2.12 2.00 1dqcA1 VAL 52 HG13 -0.06 0.02 -0.23 -0.04 0.97 0.66 1dqcA1 VAL 52 HG23 -0.09 0.02 -0.06 -0.04 0.95 0.77 1dqcA1 CYS 53 H -0.34 0.19 0.18 -0.55 8.50 7.98 1dqcA1 CYS 53 HA -0.55 0.20 1.05 -0.75 4.58 4.53 1dqcA1 CYS 53 HB2 -0.38 -0.03 0.05 -0.04 2.97 2.58 1dqcA1 CYS 53 HB3 -0.34 -0.01 -0.00 -0.04 2.97 2.58 1dqcA1 ASP 54 H -0.20 0.61 0.28 -0.55 8.40 8.54 1dqcA1 ASP 54 HA -0.18 0.00 0.46 -0.75 4.63 4.16 1dqcA1 ASP 54 HB2 -0.08 0.06 -0.72 -0.04 2.71 1.93 1dqcA1 ASP 54 HB3 0.01 -0.04 -0.13 -0.04 2.70 2.50 1dqcA1 TRP 55 H -0.03 0.13 0.18 -0.55 7.97 7.71 1dqcA1 TRP 55 HA 0.04 0.19 0.47 -0.75 4.62 4.57 1dqcA1 TRP 55 HB2 0.02 -0.03 0.15 -0.04 3.23 3.33 1dqcA1 TRP 55 HB3 0.03 -0.04 0.16 -0.04 3.23 3.33 1dqcA1 TRP 55 HD1 0.00 -0.01 0.09 -0.04 7.22 7.26 1dqcA1 TRP 55 HE1 0.00 0.02 0.03 -0.04 10.20 10.21 1dqcA1 TRP 55 HE3 0.02 0.01 0.15 -0.04 7.59 7.73 1dqcA1 TRP 55 HZ2 0.00 -0.02 0.02 -0.04 7.44 7.40 1dqcA1 TRP 55 HZ3 0.02 0.05 0.05 -0.04 7.13 7.21 1dqcA1 TRP 55 HH2 0.01 -0.02 0.02 -0.04 7.19 7.16 1dqcA1 PRO 56 HA 0.24 0.15 0.49 -0.51 4.44 4.81 1dqcA1 PRO 56 HB2 0.10 0.05 0.08 -0.04 2.28 2.46 1dqcA1 PRO 56 HB3 0.13 0.10 0.15 -0.04 2.02 2.36 1dqcA1 PRO 56 HG2 0.19 0.02 0.07 -0.04 2.03 2.27 1dqcA1 PRO 56 HG3 0.23 0.14 0.13 -0.04 2.03 2.49 1dqcA1 PRO 56 HD2 0.70 0.06 0.30 -0.04 3.68 4.69 1dqcA1 PRO 56 HD3 0.46 0.29 0.32 -0.04 3.65 4.68 1dqcA1 SER 57 H 0.25 0.05 -0.38 -0.55 8.46 7.84 1dqcA1 SER 57 HA 0.07 0.19 0.60 -0.75 4.49 4.59 1dqcA1 SER 57 HB2 0.02 0.05 0.03 -0.04 3.95 4.02 1dqcA1 SER 57 HB3 0.02 0.04 0.05 -0.04 3.93 4.00 1dqcA1 LYS 58 H 0.19 0.14 -0.38 -0.55 8.42 7.82 1dqcA1 LYS 58 HA 0.08 0.25 0.84 -0.75 4.32 4.74 1dqcA1 LYS 58 HB2 0.14 0.01 -0.02 -0.04 1.87 1.96 1dqcA1 LYS 58 HB3 0.09 0.05 0.00 -0.04 1.79 1.89 1dqcA1 LYS 58 HG2 0.09 0.11 -0.20 -0.04 1.46 1.42 1dqcA1 LYS 58 HG3 0.18 -0.21 -0.24 -0.04 1.46 1.14 1dqcA1 LYS 58 HD2 0.37 -0.12 0.03 -0.04 1.69 1.93 1dqcA1 LYS 58 HD3 0.16 0.05 -0.00 -0.04 1.68 1.85 1dqcA1 LYS 58 HE2 0.11 0.03 -0.01 -0.04 2.99 3.08 1dqcA1 LYS 58 HE3 0.07 0.03 -0.05 -0.04 2.99 3.00 1dqcA1 ALA 59 H 0.17 0.44 -0.02 -0.55 8.40 8.45 1dqcA1 ALA 59 HA 0.04 -0.00 0.28 -0.75 4.34 3.90 1dqcA1 ALA 59 HB3 -0.08 0.03 -0.19 -0.04 1.41 1.13 1dqcA1 GLY 60 H 0.16 -0.05 -1.02 -0.55 8.43 6.98 1dqcA1 GLY 60 HA2 0.10 0.02 0.18 -0.51 4.01 3.80 1dqcA1 GLY 60 HA3 0.10 0.04 0.21 -0.51 4.01 3.85 1dqcA1 CYS 61 H 0.06 0.20 0.00 -0.55 8.50 8.21 1dqcA1 CYS 61 HA -0.13 0.12 0.64 -0.75 4.58 4.46 1dqcA1 CYS 61 HB2 -0.19 -0.01 0.19 -0.04 2.97 2.91 1dqcA1 CYS 61 HB3 -0.17 0.01 0.18 -0.04 2.97 2.96 1dqcA1 THR 62 H 0.05 0.29 0.13 -0.55 8.28 8.20 1dqcA1 THR 62 HA -0.02 0.18 0.71 -0.75 4.39 4.50 1dqcA1 THR 62 HB -0.02 -0.03 0.10 -0.04 4.32 4.34 1dqcA1 THR 62 HG23 0.02 0.01 -0.22 -0.04 1.22 0.98 1dqcA1 SER 63 H -0.04 0.01 -0.29 -0.55 8.46 7.58 1dqcA1 SER 63 HA -0.10 0.03 0.20 -0.75 4.49 3.86 1dqcA1 SER 63 HB2 -0.01 0.26 -0.39 -0.04 3.95 3.76 1dqcA1 SER 63 HB3 0.00 -0.44 -0.74 -0.04 3.93 2.71 1dqcA1 VAL 64 H -0.30 0.70 0.30 -0.55 8.24 8.40 1dqcA1 VAL 64 HA -0.13 0.02 0.33 -0.75 4.13 3.59 1dqcA1 VAL 64 HB -0.56 -0.04 0.27 -0.04 2.12 1.75 1dqcA1 VAL 64 HG13 -0.08 -0.03 -0.05 -0.04 0.97 0.77 1dqcA1 VAL 64 HG23 -0.33 -0.00 0.14 -0.04 0.95 0.71 1dqcA1 ASN 65 H -0.03 0.07 -0.44 -0.55 8.53 7.58 1dqcA1 ASN 65 HA -0.04 0.03 0.62 -0.75 4.76 4.61 1dqcA1 ASN 65 HB2 0.16 -0.19 -0.27 -0.04 2.88 2.53 1dqcA1 ASN 65 HB3 0.08 -0.06 -0.47 -0.04 2.79 2.30 1dqcA1 ASN 65 HD21 0.00 -0.12 -0.15 -0.04 7.03 6.72 1dqcA1 ASN 65 HD22 -0.39 0.06 -0.11 -0.04 7.74 7.26 1dqcA1 LYS 66 H -0.05 0.23 0.03 -0.55 8.42 8.07 1dqcA1 LYS 66 HA -0.05 0.13 0.43 -0.75 4.32 4.08 1dqcA1 LYS 66 HB2 -0.03 -0.07 0.07 -0.04 1.87 1.80 1dqcA1 LYS 66 HB3 -0.02 -0.02 0.03 -0.04 1.79 1.74 1dqcA1 LYS 66 HG2 -0.05 0.14 -0.13 -0.04 1.46 1.38 1dqcA1 LYS 66 HG3 -0.03 -0.05 -0.02 -0.04 1.46 1.33 1dqcA1 LYS 66 HD2 -0.03 -0.06 -0.02 -0.04 1.69 1.53 1dqcA1 LYS 66 HD3 -0.06 -0.05 -0.19 -0.04 1.68 1.35 1dqcA1 LYS 66 HE2 -0.05 -0.08 -0.54 -0.04 2.99 2.28 1dqcA1 LYS 66 HE3 -0.05 -0.02 -0.24 -0.04 2.99 2.64 1dqcA1 GLU 67 H -0.10 0.11 -0.11 -0.55 8.60 7.95 1dqcA1 GLU 67 HA 0.01 0.09 0.49 -0.75 4.29 4.13 1dqcA1 GLU 67 HB2 -0.85 0.05 0.03 -0.04 2.09 1.29 1dqcA1 GLU 67 HB3 -0.03 0.04 0.06 -0.04 1.99 2.01 1dqcA1 GLU 67 HG2 -0.14 -0.01 0.06 -0.04 2.34 2.21 1dqcA1 GLU 67 HG3 -0.32 -0.02 -0.00 -0.04 2.34 1.95 1dqcA1 CYS 68 H -0.05 0.53 0.06 -0.55 8.50 8.50 1dqcA1 CYS 68 HA -0.24 0.04 0.34 -0.75 4.58 3.97 1dqcA1 CYS 68 HB2 0.15 -0.16 0.19 -0.04 2.97 3.11 1dqcA1 CYS 68 HB3 0.05 0.03 0.17 -0.04 2.97 3.19 1dqcA1 HIS 69 H -0.13 0.07 -0.39 -0.55 8.41 7.42 1dqcA1 HIS 69 HA -0.05 0.06 0.39 -0.75 4.63 4.28 1dqcA1 HIS 69 HB2 -0.03 0.05 0.15 -0.04 3.26 3.39 1dqcA1 HIS 69 HB3 -0.01 -0.01 0.10 -0.04 3.20 3.22 1dqcA1 HIS 69 HD2 -0.03 -0.02 0.03 -0.04 6.97 6.90 1dqcA1 HIS 69 HE1 -0.05 0.02 -0.01 -0.04 7.75 7.66 1dqcA1 LEU 70 H -0.69 0.79 0.21 -0.55 8.37 8.13 1dqcA1 LEU 70 HA -0.27 0.17 0.85 -0.75 4.35 4.35 1dqcA1 LEU 70 HB2 -1.31 0.02 0.00 -0.04 1.64 0.31 1dqcA1 LEU 70 HB3 -0.66 -0.05 0.01 -0.04 1.64 0.90 1dqcA1 LEU 70 HG -0.62 0.05 -0.37 -0.04 1.64 0.66 1dqcA1 LEU 70 HD13 -0.44 0.01 -0.05 -0.04 0.93 0.41 1dqcA1 LEU 70 HD23 -0.20 -0.01 0.04 -0.04 0.89 0.68 1dqcA1 TRP 71 H -0.39 0.11 0.22 -0.55 7.97 7.36 1dqcA1 TRP 71 HA 0.03 0.17 0.58 -0.75 4.62 4.65 1dqcA1 TRP 71 HB2 0.03 -0.07 0.11 -0.04 3.23 3.26 1dqcA1 TRP 71 HB3 0.02 0.13 -0.11 -0.04 3.23 3.23 1dqcA1 TRP 71 HD1 0.04 -0.10 -0.43 -0.04 7.22 6.69 1dqcA1 TRP 71 HE1 0.06 -0.12 0.04 -0.04 10.20 10.14 1dqcA1 TRP 71 HE3 0.02 0.06 -0.09 -0.04 7.59 7.54 1dqcA1 TRP 71 HZ2 0.09 -0.11 0.05 -0.04 7.44 7.42 1dqcA1 TRP 71 HZ3 0.03 0.01 -0.04 -0.04 7.13 7.10 1dqcA1 TRP 71 HH2 0.07 -0.04 -0.02 -0.04 7.19 7.16 1dqcA1 LYS 72 H 0.28 0.22 0.05 -0.55 8.42 8.42 1dqcA1 LYS 72 HA 0.21 0.14 0.90 -0.75 4.32 4.81 1dqcA1 LYS 72 HB2 0.08 0.04 0.23 -0.04 1.87 2.17 1dqcA1 LYS 72 HB3 0.08 0.00 0.09 -0.04 1.79 1.92 1dqcA1 LYS 72 HG2 0.09 0.02 -0.07 -0.04 1.46 1.46 1dqcA1 LYS 72 HG3 0.16 -0.07 -0.59 -0.04 1.46 0.92 1dqcA1 LYS 72 HD2 0.07 0.02 0.02 -0.04 1.69 1.75 1dqcA1 LYS 72 HD3 0.09 0.03 -0.04 -0.04 1.68 1.72 1dqcA1 LYS 72 HE2 0.20 -0.11 0.08 -0.04 2.99 3.12 1dqcA1 LYS 72 HE3 0.11 0.05 0.11 -0.04 2.99 3.22 1dqcA1 THR 73 H 0.28 0.13 -0.11 -0.55 8.28 8.03 1dqcA1 THR 73 HA 0.07 -0.02 0.14 -0.75 4.39 3.82 1dqcA1 THR 73 HB 0.08 -0.01 -0.08 -0.04 4.32 4.27 1dqcA1 THR 73 HG23 0.02 0.00 -0.22 -0.04 1.22 0.98