============================================================================= 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 -13.796 5.407 -7.216 -99.200 -91.000 PHE 4 1.000 -10.843 1.889 -0.352 -99.200 -91.000 TYR 9 0.840 -5.594 7.914 7.917 -99.200 -91.000 TYR 22 0.840 -3.708 8.119 -2.259 -99.200 -91.000 PHE 27 1.000 1.700 -3.809 3.879 -99.200 -91.000 TYR 28 0.840 -1.322 2.801 1.503 -99.200 -91.000 HIS 31 0.900 -6.488 -3.722 13.580 -99.200 -91.000 HIS 45 0.900 10.140 -0.590 -5.671 -99.200 -91.000 TYR 46 0.840 3.262 -1.400 -2.697 -99.200 -91.000 TYR 49 0.840 -0.748 -12.239 -6.550 -99.200 -91.000 TRP 55 1.040 13.919 -8.432 -6.274 -99.200 -91.000 TRP6 55 1.020 15.926 -7.135 -6.098 -99.200 -91.000 HIS 69 0.900 12.392 10.814 -3.023 -99.200 -91.000 TRP 71 1.040 7.207 9.246 3.878 -99.200 -91.000 TRP6 71 1.020 4.911 9.763 3.422 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dqcA3 TYR 1 HA 0.01 -0.01 0.18 -0.75 4.56 3.98 1dqcA3 TYR 1 HB2 -0.02 0.04 -0.10 -0.04 3.06 2.95 1dqcA3 TYR 1 HB3 -0.00 -0.02 0.02 -0.04 2.98 2.94 1dqcA3 TYR 1 HD2 -0.02 0.07 -0.31 -0.04 7.15 6.85 1dqcA3 TYR 1 HE2 -0.04 -0.02 -0.02 -0.04 6.85 6.73 1dqcA3 LEU 2 H -1.13 0.11 0.02 -0.55 8.37 6.82 1dqcA3 LEU 2 HA -0.10 -0.13 0.36 -0.75 4.35 3.73 1dqcA3 LEU 2 HB2 -0.02 -0.08 -0.07 -0.04 1.64 1.43 1dqcA3 LEU 2 HB3 0.00 0.25 -0.33 -0.04 1.64 1.51 1dqcA3 LEU 2 HG 0.04 -0.12 -0.07 -0.04 1.64 1.45 1dqcA3 LEU 2 HD13 0.06 0.13 -0.09 -0.04 0.93 0.99 1dqcA3 LEU 2 HD23 0.25 0.02 -0.21 -0.04 0.89 0.91 1dqcA3 ALA 3 H -0.07 -0.02 -0.00 -0.55 8.40 7.76 1dqcA3 ALA 3 HA -0.05 0.22 0.54 -0.75 4.34 4.30 1dqcA3 ALA 3 HB3 -0.61 -0.00 0.11 -0.04 1.41 0.87 1dqcA3 PHE 4 H -0.57 0.05 0.12 -0.55 8.34 7.38 1dqcA3 PHE 4 HA 0.03 0.06 0.37 -0.75 4.62 4.33 1dqcA3 PHE 4 HB2 0.01 0.08 0.01 -0.04 3.15 3.21 1dqcA3 PHE 4 HB3 0.02 0.10 0.28 -0.04 3.06 3.42 1dqcA3 PHE 4 HD2 0.04 0.13 -0.14 -0.04 7.28 7.27 1dqcA3 PHE 4 HE2 0.09 -0.07 -0.22 -0.04 7.38 7.13 1dqcA3 PHE 4 HZ 0.11 -0.02 -0.05 -0.04 7.32 7.32 1dqcA3 ARG 5 H 0.21 -0.12 0.25 -0.55 8.46 8.24 1dqcA3 ARG 5 HA 0.06 0.20 0.49 -0.75 4.34 4.34 1dqcA3 ARG 5 HB2 0.05 -0.01 0.03 -0.04 1.90 1.92 1dqcA3 ARG 5 HB3 0.06 0.21 -0.20 -0.04 1.80 1.82 1dqcA3 ARG 5 HG2 0.08 -0.14 0.02 -0.04 1.67 1.59 1dqcA3 ARG 5 HG3 0.06 0.03 -0.10 -0.04 1.67 1.62 1dqcA3 ARG 5 HD2 0.16 -0.26 -0.21 -0.04 3.22 2.87 1dqcA3 ARG 5 HD3 0.09 0.09 -0.05 -0.04 3.22 3.31 1dqcA3 CYS 6 H 0.07 0.03 0.16 -0.55 8.50 8.22 1dqcA3 CYS 6 HA 0.04 0.21 0.62 -0.75 4.58 4.70 1dqcA3 CYS 6 HB2 0.05 -0.06 -0.39 -0.04 2.97 2.52 1dqcA3 CYS 6 HB3 0.18 0.10 -0.02 -0.04 2.97 3.18 1dqcA3 GLY 7 H -0.03 0.02 -0.27 -0.55 8.43 7.61 1dqcA3 GLY 7 HA2 -0.16 0.14 0.17 -0.51 4.01 3.66 1dqcA3 GLY 7 HA3 -0.40 0.14 0.53 -0.51 4.01 3.77 1dqcA3 ARG 8 H -0.70 0.24 0.12 -0.55 8.46 7.57 1dqcA3 ARG 8 HA -0.48 0.02 0.29 -0.75 4.34 3.41 1dqcA3 ARG 8 HB2 -0.54 0.01 0.11 -0.04 1.90 1.44 1dqcA3 ARG 8 HB3 -0.57 0.06 0.01 -0.04 1.80 1.26 1dqcA3 ARG 8 HG2 -0.37 0.06 -0.05 -0.04 1.67 1.27 1dqcA3 ARG 8 HG3 -0.90 -0.02 0.09 -0.04 1.67 0.79 1dqcA3 ARG 8 HD2 -0.34 -0.13 -0.01 -0.04 3.22 2.70 1dqcA3 ARG 8 HD3 -0.37 0.03 0.01 -0.04 3.22 2.85 1dqcA3 TYR 9 H -0.84 0.21 -1.00 -0.55 8.29 6.11 1dqcA3 TYR 9 HA -0.18 0.00 0.51 -0.75 4.56 4.14 1dqcA3 TYR 9 HB2 -0.08 0.06 -0.21 -0.04 3.06 2.80 1dqcA3 TYR 9 HB3 -0.09 -0.06 0.09 -0.04 2.98 2.88 1dqcA3 TYR 9 HD2 -0.14 0.05 -0.17 -0.04 7.15 6.84 1dqcA3 TYR 9 HE2 -0.12 0.00 -0.01 -0.04 6.85 6.69 1dqcA3 SER 10 H -0.19 0.67 -0.63 -0.55 8.46 7.77 1dqcA3 SER 10 HA -0.03 0.11 0.49 -0.75 4.49 4.30 1dqcA3 SER 10 HB2 0.01 -0.27 0.01 -0.04 3.95 3.65 1dqcA3 SER 10 HB3 0.08 0.04 0.22 -0.04 3.93 4.23 1dqcA3 PRO 11 HA -1.17 0.09 0.36 -0.51 4.44 3.20 1dqcA3 PRO 11 HB2 0.06 0.07 0.02 -0.04 2.28 2.39 1dqcA3 PRO 11 HB3 0.01 -0.05 0.04 -0.04 2.02 1.97 1dqcA3 PRO 11 HG2 0.12 0.04 -0.17 -0.04 2.03 1.98 1dqcA3 PRO 11 HG3 0.06 0.08 -0.07 -0.04 2.03 2.06 1dqcA3 PRO 11 HD2 -0.06 0.10 -0.39 -0.04 3.68 3.28 1dqcA3 PRO 11 HD3 -0.19 0.20 -0.54 -0.04 3.65 3.08 1dqcA3 CYS 12 H -0.16 -0.01 -0.77 -0.55 8.50 7.01 1dqcA3 CYS 12 HA 0.07 0.21 0.76 -0.75 4.58 4.86 1dqcA3 CYS 12 HB2 0.07 -0.13 0.15 -0.04 2.97 3.02 1dqcA3 CYS 12 HB3 0.05 0.16 0.01 -0.04 2.97 3.15 1dqcA3 LEU 13 H 0.13 0.09 0.12 -0.55 8.37 8.17 1dqcA3 LEU 13 HA 0.22 0.24 0.79 -0.75 4.35 4.86 1dqcA3 LEU 13 HB2 0.11 -0.04 0.08 -0.04 1.64 1.75 1dqcA3 LEU 13 HB3 0.09 0.04 0.13 -0.04 1.64 1.86 1dqcA3 LEU 13 HG 0.28 -0.02 -0.19 -0.04 1.64 1.67 1dqcA3 LEU 13 HD13 0.08 0.01 -0.00 -0.04 0.93 0.97 1dqcA3 LEU 13 HD23 0.12 0.04 0.01 -0.04 0.89 1.02 1dqcA3 ASP 14 H 0.08 -0.13 -0.17 -0.55 8.40 7.63 1dqcA3 ASP 14 HA 0.04 0.22 0.65 -0.75 4.63 4.78 1dqcA3 ASP 14 HB2 0.04 -0.13 -0.11 -0.04 2.71 2.48 1dqcA3 ASP 14 HB3 0.02 0.05 -0.00 -0.04 2.70 2.73 1dqcA3 ASP 15 H 0.04 0.06 0.04 -0.55 8.40 7.99 1dqcA3 ASP 15 HA 0.04 -0.03 0.11 -0.75 4.63 3.99 1dqcA3 ASP 15 HB2 -0.04 0.09 0.15 -0.04 2.71 2.88 1dqcA3 ASP 15 HB3 -0.04 0.07 0.31 -0.04 2.70 3.00 1dqcA3 GLY 16 H 0.07 -0.00 0.19 -0.55 8.43 8.14 1dqcA3 GLY 16 HA2 0.07 0.33 0.93 -0.51 4.01 4.83 1dqcA3 GLY 16 HA3 0.05 0.02 0.30 -0.51 4.01 3.86 1dqcA3 PRO 17 HA 0.48 0.18 0.56 -0.51 4.44 5.15 1dqcA3 PRO 17 HB2 -0.66 0.02 0.10 -0.04 2.28 1.71 1dqcA3 PRO 17 HB3 0.25 0.02 0.08 -0.04 2.02 2.32 1dqcA3 PRO 17 HG2 -0.11 0.03 0.19 -0.04 2.03 2.09 1dqcA3 PRO 17 HG3 -0.04 0.10 0.14 -0.04 2.03 2.18 1dqcA3 PRO 17 HD2 0.02 0.08 0.20 -0.04 3.68 3.94 1dqcA3 PRO 17 HD3 0.07 0.18 0.23 -0.04 3.65 4.09 1dqcA3 ASN 18 H 0.20 0.38 0.36 -0.55 8.53 8.93 1dqcA3 ASN 18 HA 0.07 0.10 0.53 -0.75 4.76 4.71 1dqcA3 ASN 18 HB2 0.11 0.02 0.03 -0.04 2.88 2.99 1dqcA3 ASN 18 HB3 0.09 0.11 0.03 -0.04 2.79 2.98 1dqcA3 ASN 18 HD21 0.08 0.13 -0.07 -0.04 7.03 7.13 1dqcA3 ASN 18 HD22 0.07 -0.08 -0.00 -0.04 7.74 7.69 1dqcA3 VAL 19 H 0.10 0.10 0.12 -0.55 8.24 8.01 1dqcA3 VAL 19 HA 0.31 0.02 0.40 -0.75 4.13 4.10 1dqcA3 VAL 19 HB 0.17 -0.02 0.09 -0.04 2.12 2.31 1dqcA3 VAL 19 HG13 0.09 0.01 -0.01 -0.04 0.97 1.02 1dqcA3 VAL 19 HG23 0.25 0.01 -0.08 -0.04 0.95 1.09 1dqcA3 ASN 20 H -0.56 0.16 0.08 -0.55 8.53 7.66 1dqcA3 ASN 20 HA -1.95 0.12 0.60 -0.75 4.76 2.78 1dqcA3 ASN 20 HB2 -1.06 -0.10 -0.09 -0.04 2.88 1.58 1dqcA3 ASN 20 HB3 -1.37 -0.04 0.02 -0.04 2.79 1.36 1dqcA3 ASN 20 HD21 -0.24 -0.24 -0.28 -0.04 7.03 6.23 1dqcA3 ASN 20 HD22 -0.23 0.14 -0.36 -0.04 7.74 7.25 1dqcA3 LEU 21 H 0.16 0.21 0.13 -0.55 8.37 8.33 1dqcA3 LEU 21 HA -0.03 0.17 0.64 -0.75 4.35 4.38 1dqcA3 LEU 21 HB2 0.47 0.01 0.09 -0.04 1.64 2.17 1dqcA3 LEU 21 HB3 -0.06 0.01 0.07 -0.04 1.64 1.62 1dqcA3 LEU 21 HG 0.17 0.03 -0.01 -0.04 1.64 1.78 1dqcA3 LEU 21 HD13 0.03 -0.00 -0.05 -0.04 0.93 0.87 1dqcA3 LEU 21 HD23 0.08 -0.01 -0.27 -0.04 0.89 0.65 1dqcA3 TYR 22 H 0.53 0.06 -0.16 -0.55 8.29 8.17 1dqcA3 TYR 22 HA 0.10 0.03 0.83 -0.75 4.56 4.77 1dqcA3 TYR 22 HB2 0.24 0.00 0.05 -0.04 3.06 3.31 1dqcA3 TYR 22 HB3 0.15 0.05 0.16 -0.04 2.98 3.29 1dqcA3 TYR 22 HD2 0.14 -0.09 -0.09 -0.04 7.15 7.07 1dqcA3 TYR 22 HE2 0.04 0.03 -0.05 -0.04 6.85 6.82 1dqcA3 SER 23 H 0.06 0.19 -0.34 -0.55 8.46 7.83 1dqcA3 SER 23 HA 0.21 0.12 0.59 -0.75 4.49 4.66 1dqcA3 SER 23 HB2 0.33 -0.01 -0.41 -0.04 3.95 3.82 1dqcA3 SER 23 HB3 -0.13 0.15 -0.03 -0.04 3.93 3.88 1dqcA3 CYS 24 H 0.10 -0.13 0.22 -0.55 8.50 8.13 1dqcA3 CYS 24 HA 0.34 0.14 0.67 -0.75 4.58 4.98 1dqcA3 CYS 24 HB2 0.13 0.33 -0.01 -0.04 2.97 3.38 1dqcA3 CYS 24 HB3 0.12 -0.17 -0.11 -0.04 2.97 2.77 1dqcA3 CYS 25 H 0.13 -0.01 0.22 -0.55 8.50 8.29 1dqcA3 CYS 25 HA 0.05 0.26 0.85 -0.75 4.58 4.98 1dqcA3 CYS 25 HB2 0.01 0.03 0.22 -0.04 2.97 3.19 1dqcA3 CYS 25 HB3 0.01 0.03 0.10 -0.04 2.97 3.07 1dqcA3 SER 26 H 0.03 0.03 -0.19 -0.55 8.46 7.78 1dqcA3 SER 26 HA 0.10 0.26 0.68 -0.75 4.49 4.78 1dqcA3 SER 26 HB2 -0.02 -0.19 -0.13 -0.04 3.95 3.57 1dqcA3 SER 26 HB3 -0.11 0.02 -0.11 -0.04 3.93 3.69 1dqcA3 PHE 27 H 0.08 0.28 0.13 -0.55 8.34 8.27 1dqcA3 PHE 27 HA -0.74 0.07 0.73 -0.75 4.62 3.93 1dqcA3 PHE 27 HB2 -0.00 0.14 -0.03 -0.04 3.15 3.21 1dqcA3 PHE 27 HB3 0.19 -0.08 -0.18 -0.04 3.06 2.95 1dqcA3 PHE 27 HD2 0.06 0.10 -0.24 -0.04 7.28 7.16 1dqcA3 PHE 27 HE2 0.04 -0.03 -0.22 -0.04 7.38 7.12 1dqcA3 PHE 27 HZ 0.02 0.02 -0.10 -0.04 7.32 7.23 1dqcA3 TYR 28 H 0.22 0.44 -0.07 -0.55 8.29 8.33 1dqcA3 TYR 28 HA -0.28 0.18 0.57 -0.75 4.56 4.28 1dqcA3 TYR 28 HB2 0.03 0.05 -0.06 -0.04 3.06 3.04 1dqcA3 TYR 28 HB3 -0.06 0.05 -0.18 -0.04 2.98 2.75 1dqcA3 TYR 28 HD2 -0.14 0.19 -0.51 -0.04 7.15 6.66 1dqcA3 TYR 28 HE2 0.02 -0.01 -0.08 -0.04 6.85 6.73 1dqcA3 ASN 29 H -0.28 0.83 -0.04 -0.55 8.53 8.50 1dqcA3 ASN 29 HA 0.41 -0.02 0.50 -0.75 4.76 4.90 1dqcA3 ASN 29 HB2 -0.04 -0.02 0.03 -0.04 2.88 2.81 1dqcA3 ASN 29 HB3 -0.11 0.03 0.29 -0.04 2.79 2.95 1dqcA3 ASN 29 HD21 0.24 -0.02 -0.02 -0.04 7.03 7.19 1dqcA3 ASN 29 HD22 0.11 0.01 -0.05 -0.04 7.74 7.77 1dqcA3 CYS 30 H 0.17 0.28 -0.12 -0.55 8.50 8.29 1dqcA3 CYS 30 HA 0.07 0.22 0.43 -0.75 4.58 4.54 1dqcA3 CYS 30 HB2 0.09 0.20 0.13 -0.04 2.97 3.35 1dqcA3 CYS 30 HB3 0.08 -0.33 -0.03 -0.04 2.97 2.64 1dqcA3 HIS 31 H 0.10 0.24 0.04 -0.55 8.41 8.24 1dqcA3 HIS 31 HA 0.02 0.10 0.62 -0.75 4.63 4.61 1dqcA3 HIS 31 HB2 0.00 0.12 -0.33 -0.04 3.26 3.01 1dqcA3 HIS 31 HB3 -0.01 -0.03 0.15 -0.04 3.20 3.27 1dqcA3 HIS 31 HD2 -0.01 -0.06 -0.04 -0.04 6.97 6.81 1dqcA3 HIS 31 HE1 0.00 -0.01 -0.00 -0.04 7.75 7.70 1dqcA3 LYS 32 H -0.12 0.22 0.14 -0.55 8.42 8.11 1dqcA3 LYS 32 HA -0.05 0.09 0.44 -0.75 4.32 4.04 1dqcA3 LYS 32 HB2 -0.04 0.17 0.02 -0.04 1.87 1.98 1dqcA3 LYS 32 HB3 -0.04 0.02 0.11 -0.04 1.79 1.84 1dqcA3 LYS 32 HG2 -0.13 0.02 0.03 -0.04 1.46 1.34 1dqcA3 LYS 32 HG3 -0.41 -0.07 -0.11 -0.04 1.46 0.82 1dqcA3 LYS 32 HD2 -0.35 0.00 -0.07 -0.04 1.69 1.24 1dqcA3 LYS 32 HD3 -0.05 0.03 -0.08 -0.04 1.68 1.54 1dqcA3 LYS 32 HE2 -0.07 -0.00 -0.01 -0.04 2.99 2.88 1dqcA3 LYS 32 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1dqcA3 CYS 33 H 0.04 0.36 0.39 -0.55 8.50 8.74 1dqcA3 CYS 33 HA 0.05 0.11 0.73 -0.75 4.58 4.72 1dqcA3 CYS 33 HB2 0.04 0.01 -0.12 -0.04 2.97 2.85 1dqcA3 CYS 33 HB3 0.04 0.00 0.11 -0.04 2.97 3.08 1dqcA3 LEU 34 H 0.07 0.09 -0.12 -0.55 8.37 7.86 1dqcA3 LEU 34 HA 0.02 0.02 0.78 -0.75 4.35 4.41 1dqcA3 LEU 34 HB2 0.02 0.02 -0.21 -0.04 1.64 1.43 1dqcA3 LEU 34 HB3 0.08 0.02 0.11 -0.04 1.64 1.81 1dqcA3 LEU 34 HG -0.09 -0.02 -0.04 -0.04 1.64 1.45 1dqcA3 LEU 34 HD13 -0.08 -0.01 -0.41 -0.04 0.93 0.40 1dqcA3 LEU 34 HD23 -0.19 -0.04 0.07 -0.04 0.89 0.68 1dqcA3 ALA 35 H 0.01 0.08 0.10 -0.55 8.40 8.05 1dqcA3 ALA 35 HA -0.01 0.41 0.68 -0.75 4.34 4.67 1dqcA3 ALA 35 HB3 -0.10 -0.11 -0.07 -0.04 1.41 1.08 1dqcA3 ARG 36 H -0.06 0.77 0.14 -0.55 8.46 8.76 1dqcA3 ARG 36 HA -0.17 0.03 0.54 -0.75 4.34 3.99 1dqcA3 ARG 36 HB2 -0.09 0.06 0.15 -0.04 1.90 1.97 1dqcA3 ARG 36 HB3 -0.14 0.03 -0.05 -0.04 1.80 1.60 1dqcA3 ARG 36 HG2 -0.12 -0.04 -0.13 -0.04 1.67 1.34 1dqcA3 ARG 36 HG3 -0.12 0.02 -0.04 -0.04 1.67 1.48 1dqcA3 ARG 36 HD2 -0.12 -0.01 -0.03 -0.04 3.22 3.01 1dqcA3 ARG 36 HD3 -0.13 0.02 -0.02 -0.04 3.22 3.05 1dqcA3 LEU 37 H -0.23 0.13 0.18 -0.55 8.37 7.91 1dqcA3 LEU 37 HA -0.29 0.37 0.62 -0.75 4.35 4.30 1dqcA3 LEU 37 HB2 -0.28 -0.04 0.13 -0.04 1.64 1.41 1dqcA3 LEU 37 HB3 -0.22 -0.02 -0.08 -0.04 1.64 1.28 1dqcA3 LEU 37 HG -0.25 0.05 -0.11 -0.04 1.64 1.29 1dqcA3 LEU 37 HD13 -0.36 -0.01 -0.02 -0.04 0.93 0.50 1dqcA3 LEU 37 HD23 0.03 0.03 -0.18 -0.04 0.89 0.73 1dqcA3 GLU 38 H -0.60 0.30 0.19 -0.55 8.60 7.95 1dqcA3 GLU 38 HA -0.14 0.15 0.87 -0.75 4.29 4.41 1dqcA3 GLU 38 HB2 0.01 -0.08 0.00 -0.04 2.09 1.98 1dqcA3 GLU 38 HB3 0.05 0.04 0.03 -0.04 1.99 2.07 1dqcA3 GLU 38 HG2 -0.38 0.03 -0.59 -0.04 2.34 1.36 1dqcA3 GLU 38 HG3 -1.78 -0.02 -0.12 -0.04 2.34 0.38 1dqcA3 ASN 39 H -0.03 0.10 0.12 -0.55 8.53 8.17 1dqcA3 ASN 39 HA 0.01 0.31 0.76 -0.75 4.76 5.08 1dqcA3 ASN 39 HB2 -0.03 -0.05 0.09 -0.04 2.88 2.85 1dqcA3 ASN 39 HB3 -0.01 0.06 0.06 -0.04 2.79 2.86 1dqcA3 ASN 39 HD21 -0.01 0.08 0.12 -0.04 7.03 7.18 1dqcA3 ASN 39 HD22 -0.01 0.05 0.09 -0.04 7.74 7.82 1dqcA3 CYS 40 H -0.00 0.15 0.20 -0.55 8.50 8.31 1dqcA3 CYS 40 HA 0.02 0.19 0.61 -0.75 4.58 4.65 1dqcA3 CYS 40 HB2 -0.06 0.09 0.05 -0.04 2.97 3.02 1dqcA3 CYS 40 HB3 -0.10 -0.26 -0.14 -0.04 2.97 2.43 1dqcA3 PRO 41 HA -0.03 0.15 0.43 -0.51 4.44 4.48 1dqcA3 PRO 41 HB2 -0.05 0.05 0.12 -0.04 2.28 2.36 1dqcA3 PRO 41 HB3 -0.02 0.06 0.10 -0.04 2.02 2.11 1dqcA3 PRO 41 HG2 -0.10 0.05 -0.07 -0.04 2.03 1.87 1dqcA3 PRO 41 HG3 -0.04 0.07 0.05 -0.04 2.03 2.07 1dqcA3 PRO 41 HD2 -0.09 0.03 0.02 -0.04 3.68 3.60 1dqcA3 PRO 41 HD3 -0.01 0.18 0.15 -0.04 3.65 3.93 1dqcA3 LYS 42 H -0.09 -0.10 -0.84 -0.55 8.42 6.83 1dqcA3 LYS 42 HA -0.07 0.09 0.30 -0.75 4.32 3.89 1dqcA3 LYS 42 HB2 -0.13 -0.02 -0.79 -0.04 1.87 0.90 1dqcA3 LYS 42 HB3 -0.20 -0.04 0.10 -0.04 1.79 1.61 1dqcA3 LYS 42 HG2 -0.06 -0.06 0.05 -0.04 1.46 1.35 1dqcA3 LYS 42 HG3 -0.05 -0.03 0.17 -0.04 1.46 1.51 1dqcA3 LYS 42 HD2 -0.04 0.12 0.19 -0.04 1.69 1.93 1dqcA3 LYS 42 HD3 -0.06 -0.10 0.00 -0.04 1.68 1.48 1dqcA3 LYS 42 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 1dqcA3 LYS 42 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 1dqcA3 GLY 43 H -0.07 0.21 0.06 -0.55 8.43 8.08 1dqcA3 GLY 43 HA2 -0.08 0.05 0.37 -0.51 4.01 3.84 1dqcA3 GLY 43 HA3 -0.07 0.04 0.36 -0.51 4.01 3.83 1dqcA3 LEU 44 H -0.17 -0.31 -0.86 -0.55 8.37 6.49 1dqcA3 LEU 44 HA -0.31 0.14 0.45 -0.75 4.35 3.87 1dqcA3 LEU 44 HB2 -0.21 -0.17 -0.17 -0.04 1.64 1.05 1dqcA3 LEU 44 HB3 -0.27 -0.06 -0.14 -0.04 1.64 1.13 1dqcA3 LEU 44 HG -0.51 0.34 -0.14 -0.04 1.64 1.29 1dqcA3 LEU 44 HD13 -0.36 -0.00 -0.16 -0.04 0.93 0.37 1dqcA3 LEU 44 HD23 -1.44 -0.02 -0.10 -0.04 0.89 -0.71 1dqcA3 HIS 45 H -0.05 0.29 -0.07 -0.55 8.41 8.03 1dqcA3 HIS 45 HA 0.07 0.21 0.96 -0.75 4.63 5.11 1dqcA3 HIS 45 HB2 -0.01 0.04 -0.11 -0.04 3.26 3.14 1dqcA3 HIS 45 HB3 -0.07 0.01 0.04 -0.04 3.20 3.14 1dqcA3 HIS 45 HD2 0.12 0.33 0.13 -0.04 6.97 7.49 1dqcA3 HIS 45 HE1 0.07 -0.01 0.00 -0.04 7.75 7.76 1dqcA3 TYR 46 H 0.39 0.24 -0.00 -0.55 8.29 8.37 1dqcA3 TYR 46 HA 0.07 -0.03 0.22 -0.75 4.56 4.06 1dqcA3 TYR 46 HB2 0.24 -0.02 -0.25 -0.04 3.06 3.00 1dqcA3 TYR 46 HB3 0.13 -0.02 -0.33 -0.04 2.98 2.72 1dqcA3 TYR 46 HD2 0.11 0.16 -0.22 -0.04 7.15 7.16 1dqcA3 TYR 46 HE2 0.02 -0.04 0.02 -0.04 6.85 6.82 1dqcA3 ASN 47 H 0.02 0.55 0.26 -0.55 8.53 8.81 1dqcA3 ASN 47 HA -0.24 0.18 0.93 -0.75 4.76 4.88 1dqcA3 ASN 47 HB2 -0.05 -0.09 -0.22 -0.04 2.88 2.48 1dqcA3 ASN 47 HB3 -0.03 -0.05 0.03 -0.04 2.79 2.70 1dqcA3 ASN 47 HD21 0.01 -0.36 0.00 -0.04 7.03 6.64 1dqcA3 ASN 47 HD22 0.04 0.18 0.15 -0.04 7.74 8.07 1dqcA3 ALA 48 H -0.06 0.26 0.00 -0.55 8.40 8.05 1dqcA3 ALA 48 HA -0.07 0.19 0.33 -0.75 4.34 4.03 1dqcA3 ALA 48 HB3 0.13 -0.01 -0.05 -0.04 1.41 1.44 1dqcA3 TYR 49 H 0.10 0.14 -0.16 -0.55 8.29 7.82 1dqcA3 TYR 49 HA -0.02 0.07 0.44 -0.75 4.56 4.30 1dqcA3 TYR 49 HB2 -0.03 -0.01 0.10 -0.04 3.06 3.09 1dqcA3 TYR 49 HB3 -0.04 0.07 0.05 -0.04 2.98 3.01 1dqcA3 TYR 49 HD2 -0.01 -0.00 -0.09 -0.04 7.15 7.00 1dqcA3 TYR 49 HE2 -0.00 -0.01 -0.01 -0.04 6.85 6.79 1dqcA3 LEU 50 H 0.03 0.16 -0.45 -0.55 8.37 7.56 1dqcA3 LEU 50 HA -0.09 0.20 0.78 -0.75 4.35 4.49 1dqcA3 LEU 50 HB2 0.02 0.03 -0.01 -0.04 1.64 1.63 1dqcA3 LEU 50 HB3 0.00 0.00 0.11 -0.04 1.64 1.72 1dqcA3 LEU 50 HG 0.10 -0.01 -0.05 -0.04 1.64 1.63 1dqcA3 LEU 50 HD13 0.11 0.05 -0.28 -0.04 0.93 0.78 1dqcA3 LEU 50 HD23 0.22 -0.05 -0.13 -0.04 0.89 0.89 1dqcA3 LYS 51 H -0.12 0.30 -0.44 -0.55 8.42 7.60 1dqcA3 LYS 51 HA -0.27 0.07 0.34 -0.75 4.32 3.71 1dqcA3 LYS 51 HB2 -0.12 -0.05 0.15 -0.04 1.87 1.81 1dqcA3 LYS 51 HB3 -0.11 -0.03 -0.21 -0.04 1.79 1.40 1dqcA3 LYS 51 HG2 -0.08 0.37 -0.08 -0.04 1.46 1.63 1dqcA3 LYS 51 HG3 -0.07 -0.09 0.12 -0.04 1.46 1.38 1dqcA3 LYS 51 HD2 -0.04 -0.04 -0.04 -0.04 1.69 1.52 1dqcA3 LYS 51 HD3 -0.05 -0.05 -0.03 -0.04 1.68 1.50 1dqcA3 LYS 51 HE2 -0.09 -0.01 -0.15 -0.04 2.99 2.70 1dqcA3 LYS 51 HE3 -0.08 0.11 -0.43 -0.04 2.99 2.56 1dqcA3 VAL 52 H -0.12 0.22 -0.66 -0.55 8.24 7.13 1dqcA3 VAL 52 HA -0.09 0.08 0.62 -0.75 4.13 3.99 1dqcA3 VAL 52 HB -0.03 -0.14 0.17 -0.04 2.12 2.08 1dqcA3 VAL 52 HG13 -0.04 0.11 -0.06 -0.04 0.97 0.93 1dqcA3 VAL 52 HG23 -0.03 -0.05 -0.09 -0.04 0.95 0.74 1dqcA3 CYS 53 H -0.01 0.14 0.14 -0.55 8.50 8.23 1dqcA3 CYS 53 HA 0.02 -0.05 0.87 -0.75 4.58 4.66 1dqcA3 CYS 53 HB2 0.08 0.05 -0.16 -0.04 2.97 2.90 1dqcA3 CYS 53 HB3 -0.01 -0.02 0.05 -0.04 2.97 2.95 1dqcA3 ASP 54 H -0.03 1.32 0.32 -0.55 8.40 9.47 1dqcA3 ASP 54 HA -0.15 0.02 0.47 -0.75 4.63 4.22 1dqcA3 ASP 54 HB2 0.00 0.14 -0.54 -0.04 2.71 2.27 1dqcA3 ASP 54 HB3 0.02 0.05 -0.29 -0.04 2.70 2.44 1dqcA3 TRP 55 H -0.05 0.13 0.14 -0.55 7.97 7.65 1dqcA3 TRP 55 HA 0.09 0.11 0.41 -0.75 4.62 4.49 1dqcA3 TRP 55 HB2 0.01 -0.06 0.09 -0.04 3.23 3.23 1dqcA3 TRP 55 HB3 0.02 0.03 0.16 -0.04 3.23 3.41 1dqcA3 TRP 55 HD1 0.01 -0.00 0.09 -0.04 7.22 7.27 1dqcA3 TRP 55 HE1 0.01 0.04 0.03 -0.04 10.20 10.24 1dqcA3 TRP 55 HE3 0.05 0.01 0.09 -0.04 7.59 7.70 1dqcA3 TRP 55 HZ2 0.01 0.01 0.01 -0.04 7.44 7.43 1dqcA3 TRP 55 HZ3 0.03 0.03 0.02 -0.04 7.13 7.17 1dqcA3 TRP 55 HH2 0.02 0.02 0.00 -0.04 7.19 7.19 1dqcA3 PRO 56 HA -0.20 0.09 0.48 -0.51 4.44 4.30 1dqcA3 PRO 56 HB2 -0.18 0.05 0.04 -0.04 2.28 2.15 1dqcA3 PRO 56 HB3 -0.83 0.09 0.12 -0.04 2.02 1.36 1dqcA3 PRO 56 HG2 0.13 0.04 0.03 -0.04 2.03 2.19 1dqcA3 PRO 56 HG3 0.25 0.11 0.08 -0.04 2.03 2.43 1dqcA3 PRO 56 HD2 0.58 0.07 0.25 -0.04 3.68 4.54 1dqcA3 PRO 56 HD3 0.53 0.20 0.22 -0.04 3.65 4.56 1dqcA3 SER 57 H 0.17 0.02 -0.47 -0.55 8.46 7.64 1dqcA3 SER 57 HA -0.02 0.15 0.51 -0.75 4.49 4.38 1dqcA3 SER 57 HB2 0.02 -0.03 0.05 -0.04 3.95 3.95 1dqcA3 SER 57 HB3 0.02 0.02 -0.07 -0.04 3.93 3.86 1dqcA3 LYS 58 H 0.08 0.13 -0.32 -0.55 8.42 7.76 1dqcA3 LYS 58 HA -0.04 0.22 0.76 -0.75 4.32 4.51 1dqcA3 LYS 58 HB2 0.08 -0.02 -0.07 -0.04 1.87 1.81 1dqcA3 LYS 58 HB3 0.01 0.02 0.07 -0.04 1.79 1.85 1dqcA3 LYS 58 HG2 -0.01 0.15 -0.32 -0.04 1.46 1.24 1dqcA3 LYS 58 HG3 0.06 -0.17 -0.32 -0.04 1.46 0.99 1dqcA3 LYS 58 HD2 0.07 0.01 -0.05 -0.04 1.69 1.68 1dqcA3 LYS 58 HD3 0.01 0.03 -0.06 -0.04 1.68 1.62 1dqcA3 LYS 58 HE2 0.09 -0.07 -0.04 -0.04 2.99 2.93 1dqcA3 LYS 58 HE3 0.03 0.02 -0.03 -0.04 2.99 2.97 1dqcA3 ALA 59 H -0.03 0.01 -0.28 -0.55 8.40 7.56 1dqcA3 ALA 59 HA -0.13 -0.00 0.73 -0.75 4.34 4.19 1dqcA3 ALA 59 HB3 -0.09 0.06 -0.03 -0.04 1.41 1.31 1dqcA3 GLY 60 H -0.22 0.11 0.07 -0.55 8.43 7.84 1dqcA3 GLY 60 HA2 -0.13 -0.03 0.35 -0.51 4.01 3.70 1dqcA3 GLY 60 HA3 -0.24 0.12 0.70 -0.51 4.01 4.08 1dqcA3 CYS 61 H -0.03 0.08 0.20 -0.55 8.50 8.20 1dqcA3 CYS 61 HA 0.26 0.19 0.75 -0.75 4.58 5.02 1dqcA3 CYS 61 HB2 -0.06 0.10 -0.09 -0.04 2.97 2.88 1dqcA3 CYS 61 HB3 -0.09 -0.02 0.04 -0.04 2.97 2.86 1dqcA3 THR 62 H 0.04 0.01 0.16 -0.55 8.28 7.94 1dqcA3 THR 62 HA 0.00 0.15 0.49 -0.75 4.39 4.27 1dqcA3 THR 62 HB 0.00 0.04 0.13 -0.04 4.32 4.44 1dqcA3 THR 62 HG23 -0.01 0.01 0.03 -0.04 1.22 1.21 1dqcA3 SER 63 H 0.07 -0.05 -0.68 -0.55 8.46 7.25 1dqcA3 SER 63 HA -0.05 -0.02 0.39 -0.75 4.49 4.05 1dqcA3 SER 63 HB2 0.01 0.03 -0.26 -0.04 3.95 3.69 1dqcA3 SER 63 HB3 -0.03 -0.20 -0.24 -0.04 3.93 3.42 1dqcA3 VAL 64 H -0.24 0.44 0.32 -0.55 8.24 8.20 1dqcA3 VAL 64 HA -0.10 0.03 0.36 -0.75 4.13 3.66 1dqcA3 VAL 64 HB -0.50 -0.00 0.28 -0.04 2.12 1.86 1dqcA3 VAL 64 HG13 -0.06 -0.01 -0.11 -0.04 0.97 0.74 1dqcA3 VAL 64 HG23 -0.33 -0.01 0.12 -0.04 0.95 0.70 1dqcA3 ASN 65 H -0.02 -0.05 -0.49 -0.55 8.53 7.42 1dqcA3 ASN 65 HA -0.01 0.07 0.55 -0.75 4.76 4.61 1dqcA3 ASN 65 HB2 0.15 -0.04 -0.12 -0.04 2.88 2.83 1dqcA3 ASN 65 HB3 0.15 -0.08 -0.72 -0.04 2.79 2.09 1dqcA3 ASN 65 HD21 -0.02 -0.16 -0.47 -0.04 7.03 6.34 1dqcA3 ASN 65 HD22 -0.24 0.07 -0.10 -0.04 7.74 7.42 1dqcA3 LYS 66 H -0.01 0.28 0.07 -0.55 8.42 8.20 1dqcA3 LYS 66 HA 0.05 0.20 0.60 -0.75 4.32 4.41 1dqcA3 LYS 66 HB2 0.01 -0.07 0.04 -0.04 1.87 1.80 1dqcA3 LYS 66 HB3 0.03 -0.03 0.16 -0.04 1.79 1.91 1dqcA3 LYS 66 HG2 0.02 0.25 -0.13 -0.04 1.46 1.56 1dqcA3 LYS 66 HG3 -0.00 0.09 -0.29 -0.04 1.46 1.22 1dqcA3 LYS 66 HD2 -0.00 -0.09 -0.00 -0.04 1.69 1.56 1dqcA3 LYS 66 HD3 0.00 -0.08 0.00 -0.04 1.68 1.56 1dqcA3 LYS 66 HE2 -0.02 0.11 -0.19 -0.04 2.99 2.85 1dqcA3 LYS 66 HE3 -0.01 -0.12 -0.04 -0.04 2.99 2.78 1dqcA3 GLU 67 H -0.07 0.09 -0.42 -0.55 8.60 7.65 1dqcA3 GLU 67 HA -0.28 0.22 0.81 -0.75 4.29 4.29 1dqcA3 GLU 67 HB2 -0.10 -0.04 0.15 -0.04 2.09 2.06 1dqcA3 GLU 67 HB3 -0.13 0.03 0.03 -0.04 1.99 1.88 1dqcA3 GLU 67 HG2 0.05 0.03 -0.08 -0.04 2.34 2.30 1dqcA3 GLU 67 HG3 -0.02 0.27 -0.76 -0.04 2.34 1.78 1dqcA3 CYS 68 H -0.24 0.24 -0.07 -0.55 8.50 7.88 1dqcA3 CYS 68 HA -0.10 0.03 0.38 -0.75 4.58 4.13 1dqcA3 CYS 68 HB2 -0.03 0.07 0.19 -0.04 2.97 3.16 1dqcA3 CYS 68 HB3 0.20 0.05 0.19 -0.04 2.97 3.37 1dqcA3 HIS 69 H -0.37 0.88 0.22 -0.55 8.41 8.60 1dqcA3 HIS 69 HA -0.10 0.23 0.85 -0.75 4.63 4.86 1dqcA3 HIS 69 HB2 -0.14 0.05 0.02 -0.04 3.26 3.14 1dqcA3 HIS 69 HB3 -0.09 0.01 0.08 -0.04 3.20 3.16 1dqcA3 HIS 69 HD2 -0.02 0.14 -0.18 -0.04 6.97 6.87 1dqcA3 HIS 69 HE1 -0.00 0.03 -0.04 -0.04 7.75 7.70 1dqcA3 LEU 70 H -0.77 0.09 0.08 -0.55 8.37 7.22 1dqcA3 LEU 70 HA -0.29 0.12 0.52 -0.75 4.35 3.95 1dqcA3 LEU 70 HB2 -2.12 -0.02 0.06 -0.04 1.64 -0.49 1dqcA3 LEU 70 HB3 -0.68 0.02 0.15 -0.04 1.64 1.09 1dqcA3 LEU 70 HG -0.31 0.03 -0.01 -0.04 1.64 1.31 1dqcA3 LEU 70 HD13 -0.50 -0.05 0.12 -0.04 0.93 0.47 1dqcA3 LEU 70 HD23 -0.31 0.01 0.03 -0.04 0.89 0.58 1dqcA3 TRP 71 H -0.31 0.16 -0.75 -0.55 7.97 6.53 1dqcA3 TRP 71 HA 0.02 0.07 0.27 -0.75 4.62 4.22 1dqcA3 TRP 71 HB2 -0.00 -0.04 -0.03 -0.04 3.23 3.12 1dqcA3 TRP 71 HB3 0.01 0.29 0.11 -0.04 3.23 3.59 1dqcA3 TRP 71 HD1 0.01 0.01 -0.63 -0.04 7.22 6.57 1dqcA3 TRP 71 HE1 -0.01 -0.06 -0.13 -0.04 10.20 9.97 1dqcA3 TRP 71 HE3 0.00 0.12 -0.10 -0.04 7.59 7.58 1dqcA3 TRP 71 HZ2 0.03 -0.01 -0.03 -0.04 7.44 7.38 1dqcA3 TRP 71 HZ3 0.01 0.01 -0.03 -0.04 7.13 7.08 1dqcA3 TRP 71 HH2 0.03 0.05 -0.01 -0.04 7.19 7.22 1dqcA3 LYS 72 H 0.24 0.16 0.05 -0.55 8.42 8.32 1dqcA3 LYS 72 HA 0.17 0.17 0.75 -0.75 4.32 4.65 1dqcA3 LYS 72 HB2 0.10 -0.01 0.09 -0.04 1.87 2.00 1dqcA3 LYS 72 HB3 0.07 0.00 0.19 -0.04 1.79 2.00 1dqcA3 LYS 72 HG2 0.05 -0.00 0.01 -0.04 1.46 1.47 1dqcA3 LYS 72 HG3 0.06 -0.01 -0.05 -0.04 1.46 1.42 1dqcA3 LYS 72 HD2 0.10 0.01 -0.07 -0.04 1.69 1.69 1dqcA3 LYS 72 HD3 0.06 -0.01 -0.01 -0.04 1.68 1.68 1dqcA3 LYS 72 HE2 0.06 -0.02 0.01 -0.04 2.99 2.99 1dqcA3 LYS 72 HE3 0.10 -0.01 0.11 -0.04 2.99 3.15 1dqcA3 THR 73 H 0.20 0.31 0.04 -0.55 8.28 8.28 1dqcA3 THR 73 HA -0.02 0.25 0.66 -0.75 4.39 4.53 1dqcA3 THR 73 HB 0.12 -0.00 0.02 -0.04 4.32 4.42 1dqcA3 THR 73 HG23 -0.13 0.00 -0.13 -0.04 1.22 0.93