============================================================================= 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 -11.812 2.930 -3.717 -99.200 -91.000 PHE 4 1.000 -11.387 4.330 2.023 -99.200 -91.000 TYR 9 0.840 -2.586 6.390 8.432 -99.200 -91.000 TYR 22 0.840 -3.722 7.417 -3.474 -99.200 -91.000 PHE 27 1.000 1.708 -3.895 3.347 -99.200 -91.000 TYR 28 0.840 -1.736 2.474 1.968 -99.200 -91.000 HIS 31 0.900 -5.956 -3.870 13.907 -99.200 -91.000 HIS 45 0.900 8.743 -0.684 -5.629 -99.200 -91.000 TYR 46 0.840 3.404 -1.206 -4.039 -99.200 -91.000 TYR 49 0.840 2.093 -9.548 -6.928 -99.200 -91.000 TRP 55 1.040 13.975 -8.695 -4.695 -99.200 -91.000 TRP6 55 1.020 15.823 -7.722 -3.519 -99.200 -91.000 HIS 69 0.900 11.868 10.617 -0.317 -99.200 -91.000 TRP 71 1.040 3.227 11.994 1.471 -99.200 -91.000 TRP6 71 1.020 4.299 9.936 0.872 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dqcA12 TYR 1 HA -0.05 -0.06 0.18 -0.75 4.56 3.87 1dqcA12 TYR 1 HB2 -0.05 -0.03 -0.01 -0.04 3.06 2.92 1dqcA12 TYR 1 HB3 -0.00 0.02 0.04 -0.04 2.98 2.99 1dqcA12 TYR 1 HD2 0.00 -0.03 -0.06 -0.04 7.15 7.02 1dqcA12 TYR 1 HE2 0.15 0.03 -0.03 -0.04 6.85 6.97 1dqcA12 LEU 2 H -0.16 0.13 -0.02 -0.55 8.37 7.77 1dqcA12 LEU 2 HA -1.03 0.27 0.86 -0.75 4.35 3.69 1dqcA12 LEU 2 HB2 -0.26 0.01 0.16 -0.04 1.64 1.51 1dqcA12 LEU 2 HB3 -0.42 -0.12 0.19 -0.04 1.64 1.25 1dqcA12 LEU 2 HG -0.20 0.04 -0.39 -0.04 1.64 1.05 1dqcA12 LEU 2 HD13 -0.14 -0.01 -0.02 -0.04 0.93 0.72 1dqcA12 LEU 2 HD23 -0.13 0.05 -0.03 -0.04 0.89 0.74 1dqcA12 ALA 3 H -0.90 0.30 -0.18 -0.55 8.40 7.08 1dqcA12 ALA 3 HA -0.27 0.11 0.61 -0.75 4.34 4.05 1dqcA12 ALA 3 HB3 0.12 0.02 0.11 -0.04 1.41 1.61 1dqcA12 PHE 4 H -0.61 0.29 -0.20 -0.55 8.34 7.27 1dqcA12 PHE 4 HA -0.03 0.07 0.36 -0.75 4.62 4.27 1dqcA12 PHE 4 HB2 -0.07 -0.13 0.04 -0.04 3.15 2.95 1dqcA12 PHE 4 HB3 -0.03 0.28 0.34 -0.04 3.06 3.61 1dqcA12 PHE 4 HD2 -0.08 -0.04 -0.16 -0.04 7.28 6.97 1dqcA12 PHE 4 HE2 -0.27 -0.04 -0.10 -0.04 7.38 6.93 1dqcA12 PHE 4 HZ -0.49 0.11 0.04 -0.04 7.32 6.94 1dqcA12 ARG 5 H -0.40 0.10 -0.02 -0.55 8.46 7.59 1dqcA12 ARG 5 HA -0.01 -0.01 0.32 -0.75 4.34 3.89 1dqcA12 ARG 5 HB2 -0.11 0.00 -0.00 -0.04 1.90 1.75 1dqcA12 ARG 5 HB3 -0.03 0.18 -0.17 -0.04 1.80 1.74 1dqcA12 ARG 5 HG2 -0.04 0.03 0.21 -0.04 1.67 1.83 1dqcA12 ARG 5 HG3 -0.06 -0.05 0.12 -0.04 1.67 1.64 1dqcA12 ARG 5 HD2 -0.05 -0.01 0.04 -0.04 3.22 3.16 1dqcA12 ARG 5 HD3 -0.07 -0.00 0.03 -0.04 3.22 3.14 1dqcA12 CYS 6 H 0.31 0.01 -0.75 -0.55 8.50 7.52 1dqcA12 CYS 6 HA 0.00 0.15 0.57 -0.75 4.58 4.55 1dqcA12 CYS 6 HB2 0.05 -0.01 0.00 -0.04 2.97 2.96 1dqcA12 CYS 6 HB3 -0.07 -0.03 -0.12 -0.04 2.97 2.71 1dqcA12 GLY 7 H -0.03 -0.05 -0.67 -0.55 8.43 7.14 1dqcA12 GLY 7 HA2 -0.21 0.04 0.23 -0.51 4.01 3.56 1dqcA12 GLY 7 HA3 -0.29 0.25 0.75 -0.51 4.01 4.21 1dqcA12 ARG 8 H -0.53 0.20 0.08 -0.55 8.46 7.67 1dqcA12 ARG 8 HA -0.40 0.07 0.27 -0.75 4.34 3.52 1dqcA12 ARG 8 HB2 -0.35 0.02 0.09 -0.04 1.90 1.62 1dqcA12 ARG 8 HB3 -0.67 0.01 0.07 -0.04 1.80 1.16 1dqcA12 ARG 8 HG2 0.11 0.02 -0.26 -0.04 1.67 1.49 1dqcA12 ARG 8 HG3 -0.18 -0.01 0.01 -0.04 1.67 1.44 1dqcA12 ARG 8 HD2 -0.26 0.00 -0.01 -0.04 3.22 2.91 1dqcA12 ARG 8 HD3 -0.01 0.02 -0.05 -0.04 3.22 3.13 1dqcA12 TYR 9 H -0.82 0.04 -0.88 -0.55 8.29 6.08 1dqcA12 TYR 9 HA -0.26 0.05 0.31 -0.75 4.56 3.91 1dqcA12 TYR 9 HB2 -0.13 0.11 -0.04 -0.04 3.06 2.96 1dqcA12 TYR 9 HB3 -0.10 0.10 0.12 -0.04 2.98 3.06 1dqcA12 TYR 9 HD2 -0.04 0.06 -0.19 -0.04 7.15 6.94 1dqcA12 TYR 9 HE2 0.01 0.01 -0.03 -0.04 6.85 6.79 1dqcA12 SER 10 H -0.43 0.40 -0.85 -0.55 8.46 7.04 1dqcA12 SER 10 HA -0.40 0.11 0.66 -0.75 4.49 4.10 1dqcA12 SER 10 HB2 -0.22 0.04 -0.39 -0.04 3.95 3.33 1dqcA12 SER 10 HB3 -0.62 -0.08 -0.02 -0.04 3.93 3.16 1dqcA12 PRO 11 HA -0.61 0.11 0.39 -0.51 4.44 3.83 1dqcA12 PRO 11 HB2 -0.27 0.07 0.04 -0.04 2.28 2.08 1dqcA12 PRO 11 HB3 -0.67 -0.02 0.06 -0.04 2.02 1.35 1dqcA12 PRO 11 HG2 -0.38 -0.02 -0.26 -0.04 2.03 1.34 1dqcA12 PRO 11 HG3 -1.86 0.02 -0.12 -0.04 2.03 0.04 1dqcA12 PRO 11 HD2 -0.40 0.22 -0.68 -0.04 3.68 2.78 1dqcA12 PRO 11 HD3 -0.67 0.24 -0.33 -0.04 3.65 2.85 1dqcA12 CYS 12 H -0.47 -0.01 -0.88 -0.55 8.50 6.59 1dqcA12 CYS 12 HA -0.03 0.23 0.77 -0.75 4.58 4.79 1dqcA12 CYS 12 HB2 -0.05 -0.15 -0.10 -0.04 2.97 2.62 1dqcA12 CYS 12 HB3 -0.01 0.11 0.01 -0.04 2.97 3.03 1dqcA12 LEU 13 H 0.01 0.06 0.11 -0.55 8.37 8.01 1dqcA12 LEU 13 HA 0.07 0.26 0.81 -0.75 4.35 4.73 1dqcA12 LEU 13 HB2 0.08 -0.05 -0.01 -0.04 1.64 1.62 1dqcA12 LEU 13 HB3 0.07 -0.01 0.11 -0.04 1.64 1.77 1dqcA12 LEU 13 HG 0.24 0.27 0.06 -0.04 1.64 2.16 1dqcA12 LEU 13 HD13 0.23 -0.02 -0.20 -0.04 0.93 0.90 1dqcA12 LEU 13 HD23 0.12 -0.02 0.06 -0.04 0.89 1.00 1dqcA12 ASP 14 H 0.01 -0.02 -0.02 -0.55 8.40 7.82 1dqcA12 ASP 14 HA 0.03 0.13 0.60 -0.75 4.63 4.63 1dqcA12 ASP 14 HB2 0.03 -0.01 0.14 -0.04 2.71 2.83 1dqcA12 ASP 14 HB3 0.03 0.18 -0.01 -0.04 2.70 2.85 1dqcA12 ASP 15 H 0.03 0.18 0.11 -0.55 8.40 8.17 1dqcA12 ASP 15 HA 0.05 0.11 0.54 -0.75 4.63 4.58 1dqcA12 ASP 15 HB2 0.04 -0.05 -0.17 -0.04 2.71 2.49 1dqcA12 ASP 15 HB3 0.03 0.05 0.07 -0.04 2.70 2.80 1dqcA12 GLY 16 H 0.03 0.12 0.11 -0.55 8.43 8.15 1dqcA12 GLY 16 HA2 0.04 0.04 0.46 -0.51 4.01 4.04 1dqcA12 GLY 16 HA3 0.04 0.07 0.44 -0.51 4.01 4.06 1dqcA12 PRO 17 HA 0.27 -0.10 0.72 -0.51 4.44 4.82 1dqcA12 PRO 17 HB2 0.20 0.05 0.05 -0.04 2.28 2.54 1dqcA12 PRO 17 HB3 0.37 -0.01 0.16 -0.04 2.02 2.49 1dqcA12 PRO 17 HG2 0.02 -0.00 0.20 -0.04 2.03 2.21 1dqcA12 PRO 17 HG3 0.02 0.12 0.17 -0.04 2.03 2.30 1dqcA12 PRO 17 HD2 0.05 0.09 0.28 -0.04 3.68 4.06 1dqcA12 PRO 17 HD3 0.06 0.10 0.25 -0.04 3.65 4.03 1dqcA12 ASN 18 H 0.27 0.48 0.33 -0.55 8.53 9.06 1dqcA12 ASN 18 HA 0.13 0.20 0.90 -0.75 4.76 5.24 1dqcA12 ASN 18 HB2 0.09 -0.06 -0.05 -0.04 2.88 2.82 1dqcA12 ASN 18 HB3 0.11 0.11 0.02 -0.04 2.79 2.99 1dqcA12 ASN 18 HD21 0.08 -0.03 0.05 -0.04 7.03 7.09 1dqcA12 ASN 18 HD22 0.10 -0.11 0.14 -0.04 7.74 7.82 1dqcA12 VAL 19 H 0.14 0.16 0.17 -0.55 8.24 8.16 1dqcA12 VAL 19 HA 0.16 0.06 0.64 -0.75 4.13 4.23 1dqcA12 VAL 19 HB 0.15 -0.03 0.09 -0.04 2.12 2.28 1dqcA12 VAL 19 HG13 0.12 0.02 0.05 -0.04 0.97 1.12 1dqcA12 VAL 19 HG23 0.12 -0.03 -0.03 -0.04 0.95 0.97 1dqcA12 ASN 20 H -0.32 0.15 0.18 -0.55 8.53 8.00 1dqcA12 ASN 20 HA 0.46 0.19 0.84 -0.75 4.76 5.49 1dqcA12 ASN 20 HB2 -0.68 -0.00 0.07 -0.04 2.88 2.22 1dqcA12 ASN 20 HB3 -0.64 -0.10 0.13 -0.04 2.79 2.13 1dqcA12 ASN 20 HD21 -0.95 -0.13 -0.15 -0.04 7.03 5.77 1dqcA12 ASN 20 HD22 -1.36 0.09 0.12 -0.04 7.74 6.55 1dqcA12 LEU 21 H 0.33 0.24 0.13 -0.55 8.37 8.52 1dqcA12 LEU 21 HA -0.15 0.25 0.89 -0.75 4.35 4.58 1dqcA12 LEU 21 HB2 0.08 0.05 0.10 -0.04 1.64 1.83 1dqcA12 LEU 21 HB3 -0.47 -0.01 0.25 -0.04 1.64 1.37 1dqcA12 LEU 21 HG -0.04 0.07 0.05 -0.04 1.64 1.67 1dqcA12 LEU 21 HD13 0.06 0.07 -0.56 -0.04 0.93 0.46 1dqcA12 LEU 21 HD23 0.10 0.02 -0.00 -0.04 0.89 0.97 1dqcA12 TYR 22 H 0.03 0.12 -0.11 -0.55 8.29 7.78 1dqcA12 TYR 22 HA -0.12 -0.00 0.66 -0.75 4.56 4.34 1dqcA12 TYR 22 HB2 -0.15 0.03 -0.01 -0.04 3.06 2.88 1dqcA12 TYR 22 HB3 -0.31 0.01 0.14 -0.04 2.98 2.78 1dqcA12 TYR 22 HD2 -0.08 -0.12 -0.08 -0.04 7.15 6.83 1dqcA12 TYR 22 HE2 -0.06 0.03 -0.00 -0.04 6.85 6.78 1dqcA12 SER 23 H -0.13 0.14 -0.05 -0.55 8.46 7.88 1dqcA12 SER 23 HA 0.03 0.03 0.55 -0.75 4.49 4.35 1dqcA12 SER 23 HB2 -0.23 0.05 -0.46 -0.04 3.95 3.27 1dqcA12 SER 23 HB3 -0.22 0.19 0.09 -0.04 3.93 3.96 1dqcA12 CYS 24 H 0.14 0.15 0.02 -0.55 8.50 8.26 1dqcA12 CYS 24 HA 0.17 0.16 0.75 -0.75 4.58 4.91 1dqcA12 CYS 24 HB2 0.12 0.11 0.13 -0.04 2.97 3.30 1dqcA12 CYS 24 HB3 0.20 0.02 0.00 -0.04 2.97 3.15 1dqcA12 CYS 25 H 0.11 -0.04 -0.40 -0.55 8.50 7.62 1dqcA12 CYS 25 HA 0.25 0.28 0.69 -0.75 4.58 5.04 1dqcA12 CYS 25 HB2 0.16 0.09 0.08 -0.04 2.97 3.26 1dqcA12 CYS 25 HB3 0.21 0.08 -0.26 -0.04 2.97 2.95 1dqcA12 SER 26 H 0.03 0.04 -0.14 -0.55 8.46 7.84 1dqcA12 SER 26 HA 0.07 0.37 0.58 -0.75 4.49 4.75 1dqcA12 SER 26 HB2 -0.08 -0.09 -0.10 -0.04 3.95 3.65 1dqcA12 SER 26 HB3 -0.05 0.01 -0.48 -0.04 3.93 3.37 1dqcA12 PHE 27 H 0.22 0.35 0.15 -0.55 8.34 8.51 1dqcA12 PHE 27 HA -0.51 0.08 0.64 -0.75 4.62 4.08 1dqcA12 PHE 27 HB2 -0.06 0.03 0.12 -0.04 3.15 3.20 1dqcA12 PHE 27 HB3 0.02 -0.05 0.07 -0.04 3.06 3.06 1dqcA12 PHE 27 HD2 -0.02 0.22 0.09 -0.04 7.28 7.54 1dqcA12 PHE 27 HE2 -0.00 -0.03 -0.05 -0.04 7.38 7.26 1dqcA12 PHE 27 HZ -0.01 0.00 -0.12 -0.04 7.32 7.16 1dqcA12 TYR 28 H 0.07 0.40 0.09 -0.55 8.29 8.30 1dqcA12 TYR 28 HA -0.50 0.20 0.79 -0.75 4.56 4.30 1dqcA12 TYR 28 HB2 -0.08 0.06 -0.18 -0.04 3.06 2.81 1dqcA12 TYR 28 HB3 -0.15 -0.00 -0.25 -0.04 2.98 2.53 1dqcA12 TYR 28 HD2 -0.11 0.10 -0.32 -0.04 7.15 6.78 1dqcA12 TYR 28 HE2 -0.02 -0.20 -0.05 -0.04 6.85 6.53 1dqcA12 ASN 29 H -0.31 0.39 0.14 -0.55 8.53 8.21 1dqcA12 ASN 29 HA 0.13 0.08 0.85 -0.75 4.76 5.07 1dqcA12 ASN 29 HB2 -0.25 0.03 0.08 -0.04 2.88 2.70 1dqcA12 ASN 29 HB3 -0.05 -0.03 0.19 -0.04 2.79 2.86 1dqcA12 ASN 29 HD21 0.04 0.01 -0.08 -0.04 7.03 6.96 1dqcA12 ASN 29 HD22 0.07 -0.01 -0.03 -0.04 7.74 7.73 1dqcA12 CYS 30 H 0.08 0.24 -0.07 -0.55 8.50 8.21 1dqcA12 CYS 30 HA 0.00 0.04 0.33 -0.75 4.58 4.20 1dqcA12 CYS 30 HB2 0.04 0.08 -0.36 -0.04 2.97 2.69 1dqcA12 CYS 30 HB3 -0.00 -0.12 -0.21 -0.04 2.97 2.60 1dqcA12 HIS 31 H 0.05 0.08 -0.19 -0.55 8.41 7.81 1dqcA12 HIS 31 HA -0.00 -0.04 0.61 -0.75 4.63 4.44 1dqcA12 HIS 31 HB2 -0.01 0.01 -0.13 -0.04 3.26 3.09 1dqcA12 HIS 31 HB3 -0.02 0.41 0.13 -0.04 3.20 3.67 1dqcA12 HIS 31 HD2 -0.02 -0.01 -0.01 -0.04 6.97 6.88 1dqcA12 HIS 31 HE1 -0.00 -0.04 -0.04 -0.04 7.75 7.62 1dqcA12 LYS 32 H 0.11 0.25 0.11 -0.55 8.42 8.34 1dqcA12 LYS 32 HA 0.03 0.00 0.38 -0.75 4.32 3.98 1dqcA12 LYS 32 HB2 0.13 -0.06 -0.09 -0.04 1.87 1.81 1dqcA12 LYS 32 HB3 -0.14 0.26 0.01 -0.04 1.79 1.88 1dqcA12 LYS 32 HG2 -0.05 0.04 0.01 -0.04 1.46 1.42 1dqcA12 LYS 32 HG3 0.01 -0.03 0.00 -0.04 1.46 1.40 1dqcA12 LYS 32 HD2 0.06 -0.02 -0.02 -0.04 1.69 1.67 1dqcA12 LYS 32 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.64 1dqcA12 LYS 32 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1dqcA12 LYS 32 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 1dqcA12 CYS 33 H -0.01 0.14 -0.00 -0.55 8.50 8.08 1dqcA12 CYS 33 HA -0.05 -0.02 0.22 -0.75 4.58 3.97 1dqcA12 CYS 33 HB2 -0.01 -0.09 -0.22 -0.04 2.97 2.61 1dqcA12 CYS 33 HB3 -0.03 0.11 0.05 -0.04 2.97 3.06 1dqcA12 LEU 34 H -0.06 -0.16 -1.29 -0.55 8.37 6.32 1dqcA12 LEU 34 HA -0.03 0.08 0.80 -0.75 4.35 4.45 1dqcA12 LEU 34 HB2 -0.19 0.18 -0.06 -0.04 1.64 1.53 1dqcA12 LEU 34 HB3 -0.34 0.09 0.26 -0.04 1.64 1.60 1dqcA12 LEU 34 HG -0.08 -0.01 0.08 -0.04 1.64 1.60 1dqcA12 LEU 34 HD13 -0.21 -0.03 0.01 -0.04 0.93 0.66 1dqcA12 LEU 34 HD23 -0.10 -0.04 -0.17 -0.04 0.89 0.55 1dqcA12 ALA 35 H 0.03 0.16 0.08 -0.55 8.40 8.12 1dqcA12 ALA 35 HA -0.02 0.49 1.04 -0.75 4.34 5.09 1dqcA12 ALA 35 HB3 -0.03 -0.12 -0.11 -0.04 1.41 1.10 1dqcA12 ARG 36 H -0.09 0.28 0.23 -0.55 8.46 8.32 1dqcA12 ARG 36 HA -0.33 0.13 0.79 -0.75 4.34 4.17 1dqcA12 ARG 36 HB2 -0.11 -0.02 0.02 -0.04 1.90 1.76 1dqcA12 ARG 36 HB3 -0.14 0.02 -0.07 -0.04 1.80 1.57 1dqcA12 ARG 36 HG2 -0.23 0.32 -0.51 -0.04 1.67 1.21 1dqcA12 ARG 36 HG3 -0.08 0.04 -0.29 -0.04 1.67 1.30 1dqcA12 ARG 36 HD2 -0.13 -0.03 -0.04 -0.04 3.22 2.98 1dqcA12 ARG 36 HD3 -0.16 0.01 -0.06 -0.04 3.22 2.98 1dqcA12 LEU 37 H -0.14 0.14 0.06 -0.55 8.37 7.88 1dqcA12 LEU 37 HA -0.36 0.44 0.62 -0.75 4.35 4.29 1dqcA12 LEU 37 HB2 -0.01 -0.04 0.14 -0.04 1.64 1.69 1dqcA12 LEU 37 HB3 -0.11 -0.00 -0.09 -0.04 1.64 1.40 1dqcA12 LEU 37 HG 0.12 -0.03 -0.18 -0.04 1.64 1.51 1dqcA12 LEU 37 HD13 0.32 -0.01 -0.08 -0.04 0.93 1.12 1dqcA12 LEU 37 HD23 -0.41 0.02 -0.15 -0.04 0.89 0.30 1dqcA12 GLU 38 H -0.49 0.30 0.11 -0.55 8.60 7.97 1dqcA12 GLU 38 HA -0.02 0.14 0.64 -0.75 4.29 4.29 1dqcA12 GLU 38 HB2 0.42 -0.12 0.08 -0.04 2.09 2.43 1dqcA12 GLU 38 HB3 0.16 0.04 -0.03 -0.04 1.99 2.12 1dqcA12 GLU 38 HG2 -0.14 0.03 -0.30 -0.04 2.34 1.89 1dqcA12 GLU 38 HG3 -0.64 0.01 -0.05 -0.04 2.34 1.61 1dqcA12 ASN 39 H 0.03 0.20 0.11 -0.55 8.53 8.32 1dqcA12 ASN 39 HA 0.08 0.35 0.81 -0.75 4.76 5.24 1dqcA12 ASN 39 HB2 0.04 -0.08 0.17 -0.04 2.88 2.96 1dqcA12 ASN 39 HB3 0.04 0.05 0.29 -0.04 2.79 3.13 1dqcA12 ASN 39 HD21 0.07 0.04 0.19 -0.04 7.03 7.28 1dqcA12 ASN 39 HD22 0.10 -0.17 0.11 -0.04 7.74 7.74 1dqcA12 CYS 40 H 0.13 0.19 -0.62 -0.55 8.50 7.66 1dqcA12 CYS 40 HA 0.01 -0.03 0.23 -0.75 4.58 4.03 1dqcA12 CYS 40 HB2 0.01 0.38 -0.33 -0.04 2.97 2.99 1dqcA12 CYS 40 HB3 -0.07 -0.19 -0.06 -0.04 2.97 2.61 1dqcA12 PRO 41 HA -0.02 0.12 0.39 -0.51 4.44 4.42 1dqcA12 PRO 41 HB2 -0.06 0.03 0.07 -0.04 2.28 2.29 1dqcA12 PRO 41 HB3 -0.04 0.03 0.09 -0.04 2.02 2.05 1dqcA12 PRO 41 HG2 -0.14 0.01 -0.06 -0.04 2.03 1.79 1dqcA12 PRO 41 HG3 -0.11 0.05 0.03 -0.04 2.03 1.97 1dqcA12 PRO 41 HD2 -0.12 0.05 0.09 -0.04 3.68 3.66 1dqcA12 PRO 41 HD3 -0.08 0.08 0.13 -0.04 3.65 3.74 1dqcA12 LYS 42 H -0.05 0.05 -0.75 -0.55 8.42 7.11 1dqcA12 LYS 42 HA -0.02 0.11 0.37 -0.75 4.32 4.03 1dqcA12 LYS 42 HB2 -0.05 0.30 -0.23 -0.04 1.87 1.85 1dqcA12 LYS 42 HB3 -0.10 -0.15 -0.06 -0.04 1.79 1.44 1dqcA12 LYS 42 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.42 1dqcA12 LYS 42 HG3 -0.01 0.03 0.05 -0.04 1.46 1.49 1dqcA12 LYS 42 HD2 -0.01 0.08 0.12 -0.04 1.69 1.84 1dqcA12 LYS 42 HD3 -0.00 0.00 0.07 -0.04 1.68 1.71 1dqcA12 LYS 42 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1dqcA12 LYS 42 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 1dqcA12 GLY 43 H -0.06 0.12 0.00 -0.55 8.43 7.94 1dqcA12 GLY 43 HA2 0.01 0.31 0.87 -0.51 4.01 4.70 1dqcA12 GLY 43 HA3 0.02 -0.02 0.37 -0.51 4.01 3.87 1dqcA12 LEU 44 H -0.08 0.11 -0.47 -0.55 8.37 7.38 1dqcA12 LEU 44 HA -0.19 0.11 0.61 -0.75 4.35 4.12 1dqcA12 LEU 44 HB2 -0.22 -0.06 -0.10 -0.04 1.64 1.23 1dqcA12 LEU 44 HB3 -0.31 -0.01 -0.16 -0.04 1.64 1.12 1dqcA12 LEU 44 HG -0.67 -0.01 -0.33 -0.04 1.64 0.58 1dqcA12 LEU 44 HD13 -0.46 0.01 -0.13 -0.04 0.93 0.31 1dqcA12 LEU 44 HD23 -1.59 -0.02 -0.12 -0.04 0.89 -0.88 1dqcA12 HIS 45 H -0.03 0.58 -0.03 -0.55 8.41 8.38 1dqcA12 HIS 45 HA 0.02 0.20 0.65 -0.75 4.63 4.74 1dqcA12 HIS 45 HB2 -0.06 0.02 -0.22 -0.04 3.26 2.96 1dqcA12 HIS 45 HB3 -0.26 0.10 0.02 -0.04 3.20 3.02 1dqcA12 HIS 45 HD2 0.07 0.04 -0.01 -0.04 6.97 7.03 1dqcA12 HIS 45 HE1 0.04 -0.07 -0.06 -0.04 7.75 7.62 1dqcA12 TYR 46 H -0.42 0.22 0.09 -0.55 8.29 7.62 1dqcA12 TYR 46 HA -0.11 0.09 0.79 -0.75 4.56 4.57 1dqcA12 TYR 46 HB2 0.04 -0.01 -0.00 -0.04 3.06 3.04 1dqcA12 TYR 46 HB3 0.03 -0.05 -0.14 -0.04 2.98 2.78 1dqcA12 TYR 46 HD2 -0.12 -0.07 -0.21 -0.04 7.15 6.71 1dqcA12 TYR 46 HE2 -0.15 -0.05 0.10 -0.04 6.85 6.72 1dqcA12 ASN 47 H -0.20 0.65 0.35 -0.55 8.53 8.79 1dqcA12 ASN 47 HA -0.43 0.21 0.95 -0.75 4.76 4.74 1dqcA12 ASN 47 HB2 -0.30 0.18 -0.22 -0.04 2.88 2.51 1dqcA12 ASN 47 HB3 -0.50 -0.25 -0.06 -0.04 2.79 1.94 1dqcA12 ASN 47 HD21 -0.15 0.06 -0.30 -0.04 7.03 6.60 1dqcA12 ASN 47 HD22 0.01 -0.01 -0.26 -0.04 7.74 7.44 1dqcA12 ALA 48 H -0.23 0.29 0.13 -0.55 8.40 8.04 1dqcA12 ALA 48 HA -0.03 0.19 0.55 -0.75 4.34 4.29 1dqcA12 ALA 48 HB3 0.15 0.02 0.06 -0.04 1.41 1.60 1dqcA12 TYR 49 H -0.96 0.08 -0.11 -0.55 8.29 6.75 1dqcA12 TYR 49 HA 0.01 0.25 0.77 -0.75 4.56 4.84 1dqcA12 TYR 49 HB2 0.01 0.04 0.11 -0.04 3.06 3.18 1dqcA12 TYR 49 HB3 0.02 0.03 0.03 -0.04 2.98 3.02 1dqcA12 TYR 49 HD2 0.01 0.01 -0.11 -0.04 7.15 7.02 1dqcA12 TYR 49 HE2 -0.00 0.05 -0.05 -0.04 6.85 6.81 1dqcA12 LEU 50 H -0.31 0.01 -0.45 -0.55 8.37 7.08 1dqcA12 LEU 50 HA -0.03 0.24 0.74 -0.75 4.35 4.55 1dqcA12 LEU 50 HB2 -0.26 -0.04 -0.12 -0.04 1.64 1.18 1dqcA12 LEU 50 HB3 -0.09 0.04 0.02 -0.04 1.64 1.57 1dqcA12 LEU 50 HG 0.13 -0.10 -0.96 -0.04 1.64 0.66 1dqcA12 LEU 50 HD13 -0.08 -0.01 -0.16 -0.04 0.93 0.64 1dqcA12 LEU 50 HD23 0.09 0.02 -0.05 -0.04 0.89 0.90 1dqcA12 LYS 51 H -0.15 0.01 -0.18 -0.55 8.42 7.55 1dqcA12 LYS 51 HA -0.17 0.07 0.33 -0.75 4.32 3.80 1dqcA12 LYS 51 HB2 -0.07 0.20 -0.42 -0.04 1.87 1.54 1dqcA12 LYS 51 HB3 -0.07 -0.05 0.25 -0.04 1.79 1.88 1dqcA12 LYS 51 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.39 1dqcA12 LYS 51 HG3 -0.02 0.11 0.07 -0.04 1.46 1.57 1dqcA12 LYS 51 HD2 -0.03 -0.15 -0.40 -0.04 1.69 1.06 1dqcA12 LYS 51 HD3 -0.02 0.03 -0.29 -0.04 1.68 1.36 1dqcA12 LYS 51 HE2 0.02 0.01 -0.09 -0.04 2.99 2.90 1dqcA12 LYS 51 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.88 1dqcA12 VAL 52 H -0.31 0.16 -0.21 -0.55 8.24 7.33 1dqcA12 VAL 52 HA -0.37 0.10 0.59 -0.75 4.13 3.70 1dqcA12 VAL 52 HB -0.16 -0.12 0.16 -0.04 2.12 1.95 1dqcA12 VAL 52 HG13 -0.12 0.10 -0.18 -0.04 0.97 0.72 1dqcA12 VAL 52 HG23 -0.16 0.03 -0.20 -0.04 0.95 0.58 1dqcA12 CYS 53 H -0.19 0.12 0.16 -0.55 8.50 8.05 1dqcA12 CYS 53 HA -0.15 0.04 0.98 -0.75 4.58 4.69 1dqcA12 CYS 53 HB2 -0.12 -0.09 0.14 -0.04 2.97 2.86 1dqcA12 CYS 53 HB3 -0.13 -0.04 -0.02 -0.04 2.97 2.74 1dqcA12 ASP 54 H -0.13 0.85 0.14 -0.55 8.40 8.72 1dqcA12 ASP 54 HA -0.37 0.06 0.50 -0.75 4.63 4.07 1dqcA12 ASP 54 HB2 -0.13 0.17 -0.50 -0.04 2.71 2.21 1dqcA12 ASP 54 HB3 -0.06 0.01 -0.23 -0.04 2.70 2.38 1dqcA12 TRP 55 H -0.56 0.15 0.15 -0.55 7.97 7.17 1dqcA12 TRP 55 HA -0.04 0.16 0.43 -0.75 4.62 4.42 1dqcA12 TRP 55 HB2 -0.01 -0.12 0.09 -0.04 3.23 3.15 1dqcA12 TRP 55 HB3 -0.04 0.06 0.18 -0.04 3.23 3.39 1dqcA12 TRP 55 HD1 -0.00 -0.00 0.08 -0.04 7.22 7.25 1dqcA12 TRP 55 HE1 -0.01 0.05 0.03 -0.04 10.20 10.23 1dqcA12 TRP 55 HE3 -0.03 0.06 0.08 -0.04 7.59 7.66 1dqcA12 TRP 55 HZ2 -0.01 0.02 -0.00 -0.04 7.44 7.41 1dqcA12 TRP 55 HZ3 -0.02 0.05 -0.01 -0.04 7.13 7.12 1dqcA12 TRP 55 HH2 -0.01 0.02 -0.01 -0.04 7.19 7.15 1dqcA12 PRO 56 HA -0.11 0.23 0.44 -0.51 4.44 4.50 1dqcA12 PRO 56 HB2 -0.16 0.05 -0.02 -0.04 2.28 2.12 1dqcA12 PRO 56 HB3 -0.81 0.12 0.08 -0.04 2.02 1.37 1dqcA12 PRO 56 HG2 0.00 0.01 0.08 -0.04 2.03 2.08 1dqcA12 PRO 56 HG3 -0.07 0.13 0.09 -0.04 2.03 2.13 1dqcA12 PRO 56 HD2 0.31 0.04 0.27 -0.04 3.68 4.27 1dqcA12 PRO 56 HD3 0.11 0.25 0.24 -0.04 3.65 4.21 1dqcA12 SER 57 H 0.13 0.06 -0.18 -0.55 8.46 7.92 1dqcA12 SER 57 HA 0.05 0.16 0.50 -0.75 4.49 4.45 1dqcA12 SER 57 HB2 0.04 -0.06 0.02 -0.04 3.95 3.92 1dqcA12 SER 57 HB3 0.01 0.06 0.04 -0.04 3.93 4.00 1dqcA12 LYS 58 H 0.18 -0.01 -0.41 -0.55 8.42 7.62 1dqcA12 LYS 58 HA 0.10 0.20 0.68 -0.75 4.32 4.55 1dqcA12 LYS 58 HB2 0.24 -0.12 0.02 -0.04 1.87 1.97 1dqcA12 LYS 58 HB3 0.18 0.03 -0.07 -0.04 1.79 1.89 1dqcA12 LYS 58 HG2 0.10 0.05 -0.01 -0.04 1.46 1.56 1dqcA12 LYS 58 HG3 0.16 -0.02 -0.03 -0.04 1.46 1.53 1dqcA12 LYS 58 HD2 0.16 -0.01 -0.08 -0.04 1.69 1.72 1dqcA12 LYS 58 HD3 0.21 0.03 -0.21 -0.04 1.68 1.68 1dqcA12 LYS 58 HE2 0.06 0.02 0.00 -0.04 2.99 3.04 1dqcA12 LYS 58 HE3 0.08 -0.00 -0.03 -0.04 2.99 3.00 1dqcA12 ALA 59 H 0.12 0.48 -0.08 -0.55 8.40 8.36 1dqcA12 ALA 59 HA 0.12 -0.05 0.39 -0.75 4.34 4.05 1dqcA12 ALA 59 HB3 -0.13 0.09 -0.14 -0.04 1.41 1.19 1dqcA12 GLY 60 H 0.10 -0.09 -0.92 -0.55 8.43 6.97 1dqcA12 GLY 60 HA2 0.09 0.15 0.28 -0.51 4.01 4.02 1dqcA12 GLY 60 HA3 0.06 -0.04 0.22 -0.51 4.01 3.74 1dqcA12 CYS 61 H 0.06 0.14 0.13 -0.55 8.50 8.28 1dqcA12 CYS 61 HA 0.02 0.03 0.48 -0.75 4.58 4.36 1dqcA12 CYS 61 HB2 -0.35 0.30 0.13 -0.04 2.97 3.00 1dqcA12 CYS 61 HB3 0.19 -0.06 -0.18 -0.04 2.97 2.88 1dqcA12 THR 62 H 0.21 0.17 0.03 -0.55 8.28 8.14 1dqcA12 THR 62 HA 0.05 0.15 0.55 -0.75 4.39 4.40 1dqcA12 THR 62 HB 0.06 0.07 -0.27 -0.04 4.32 4.14 1dqcA12 THR 62 HG23 0.08 0.00 0.02 -0.04 1.22 1.28 1dqcA12 SER 63 H 0.04 0.18 -0.05 -0.55 8.46 8.09 1dqcA12 SER 63 HA -0.15 0.24 0.84 -0.75 4.49 4.67 1dqcA12 SER 63 HB2 -0.04 0.14 -0.16 -0.04 3.95 3.85 1dqcA12 SER 63 HB3 -0.15 -0.22 -0.60 -0.04 3.93 2.91 1dqcA12 VAL 64 H -0.32 0.43 0.15 -0.55 8.24 7.95 1dqcA12 VAL 64 HA -0.06 0.04 0.27 -0.75 4.13 3.63 1dqcA12 VAL 64 HB -0.04 -0.02 0.08 -0.04 2.12 2.10 1dqcA12 VAL 64 HG13 -0.20 0.01 0.13 -0.04 0.97 0.86 1dqcA12 VAL 64 HG23 -0.34 0.04 0.14 -0.04 0.95 0.75 1dqcA12 ASN 65 H -0.09 -0.10 -0.94 -0.55 8.53 6.86 1dqcA12 ASN 65 HA 0.08 0.12 0.75 -0.75 4.76 4.95 1dqcA12 ASN 65 HB2 -0.08 -0.08 -0.12 -0.04 2.88 2.56 1dqcA12 ASN 65 HB3 0.02 -0.14 -0.36 -0.04 2.79 2.27 1dqcA12 ASN 65 HD21 0.09 -0.05 -0.04 -0.04 7.03 6.98 1dqcA12 ASN 65 HD22 -0.30 0.05 0.02 -0.04 7.74 7.47 1dqcA12 LYS 66 H 0.09 0.22 0.08 -0.55 8.42 8.26 1dqcA12 LYS 66 HA 0.12 0.12 0.78 -0.75 4.32 4.59 1dqcA12 LYS 66 HB2 0.07 0.02 -0.01 -0.04 1.87 1.91 1dqcA12 LYS 66 HB3 0.09 0.03 0.11 -0.04 1.79 1.98 1dqcA12 LYS 66 HG2 0.08 -0.05 -0.19 -0.04 1.46 1.25 1dqcA12 LYS 66 HG3 0.05 0.13 -0.63 -0.04 1.46 0.96 1dqcA12 LYS 66 HD2 0.05 -0.01 -0.10 -0.04 1.69 1.59 1dqcA12 LYS 66 HD3 0.06 -0.01 -0.08 -0.04 1.68 1.62 1dqcA12 LYS 66 HE2 0.04 -0.08 -0.16 -0.04 2.99 2.75 1dqcA12 LYS 66 HE3 0.02 0.13 -0.28 -0.04 2.99 2.82 1dqcA12 GLU 67 H 0.15 -0.08 -0.04 -0.55 8.60 8.09 1dqcA12 GLU 67 HA 0.07 0.25 0.86 -0.75 4.29 4.72 1dqcA12 GLU 67 HB2 -0.12 0.14 -0.01 -0.04 2.09 2.06 1dqcA12 GLU 67 HB3 0.03 0.01 -0.02 -0.04 1.99 1.97 1dqcA12 GLU 67 HG2 0.14 -0.15 0.08 -0.04 2.34 2.37 1dqcA12 GLU 67 HG3 0.13 -0.06 -0.01 -0.04 2.34 2.36 1dqcA12 CYS 68 H 0.24 -0.18 -0.05 -0.55 8.50 7.96 1dqcA12 CYS 68 HA 0.31 -0.05 0.28 -0.75 4.58 4.37 1dqcA12 CYS 68 HB2 0.21 -0.10 -0.45 -0.04 2.97 2.58 1dqcA12 CYS 68 HB3 0.30 0.37 -0.03 -0.04 2.97 3.57 1dqcA12 HIS 69 H -0.22 0.09 0.09 -0.55 8.41 7.82 1dqcA12 HIS 69 HA -0.40 0.01 0.33 -0.75 4.63 3.82 1dqcA12 HIS 69 HB2 -0.15 -0.01 0.16 -0.04 3.26 3.22 1dqcA12 HIS 69 HB3 -0.11 -0.03 -0.00 -0.04 3.20 3.01 1dqcA12 HIS 69 HD2 -0.10 -0.10 0.13 -0.04 6.97 6.86 1dqcA12 HIS 69 HE1 0.01 -0.03 0.05 -0.04 7.75 7.73 1dqcA12 LEU 70 H -1.59 -0.01 -0.35 -0.55 8.37 5.88 1dqcA12 LEU 70 HA -0.38 0.13 0.49 -0.75 4.35 3.83 1dqcA12 LEU 70 HB2 -0.56 0.37 -0.53 -0.04 1.64 0.88 1dqcA12 LEU 70 HB3 -0.14 -0.19 0.02 -0.04 1.64 1.28 1dqcA12 LEU 70 HG -0.17 0.18 0.16 -0.04 1.64 1.77 1dqcA12 LEU 70 HD13 -0.12 -0.00 -0.04 -0.04 0.93 0.73 1dqcA12 LEU 70 HD23 -0.05 -0.01 0.02 -0.04 0.89 0.82 1dqcA12 TRP 71 H -0.02 0.11 0.02 -0.55 7.97 7.54 1dqcA12 TRP 71 HA -0.01 0.00 0.35 -0.75 4.62 4.21 1dqcA12 TRP 71 HB2 0.01 0.01 0.04 -0.04 3.23 3.25 1dqcA12 TRP 71 HB3 -0.01 -0.06 -0.12 -0.04 3.23 3.01 1dqcA12 TRP 71 HD1 0.00 -0.07 -0.50 -0.04 7.22 6.61 1dqcA12 TRP 71 HE1 0.02 -0.04 0.01 -0.04 10.20 10.15 1dqcA12 TRP 71 HE3 -0.02 -0.06 -0.17 -0.04 7.59 7.30 1dqcA12 TRP 71 HZ2 0.03 0.03 -0.00 -0.04 7.44 7.46 1dqcA12 TRP 71 HZ3 -0.02 -0.17 0.03 -0.04 7.13 6.93 1dqcA12 TRP 71 HH2 0.00 -0.01 0.01 -0.04 7.19 7.16 1dqcA12 LYS 72 H 0.22 0.10 0.06 -0.55 8.42 8.24 1dqcA12 LYS 72 HA 0.12 0.02 0.38 -0.75 4.32 4.08 1dqcA12 LYS 72 HB2 0.43 -0.07 -0.24 -0.04 1.87 1.94 1dqcA12 LYS 72 HB3 0.32 0.11 0.23 -0.04 1.79 2.41 1dqcA12 LYS 72 HG2 0.15 -0.01 -0.02 -0.04 1.46 1.54 1dqcA12 LYS 72 HG3 0.10 0.02 -0.07 -0.04 1.46 1.46 1dqcA12 LYS 72 HD2 0.05 0.01 -0.00 -0.04 1.69 1.70 1dqcA12 LYS 72 HD3 0.08 -0.01 0.04 -0.04 1.68 1.75 1dqcA12 LYS 72 HE2 0.15 0.02 -0.04 -0.04 2.99 3.08 1dqcA12 LYS 72 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1dqcA12 THR 73 H -0.01 0.69 0.28 -0.55 8.28 8.69 1dqcA12 THR 73 HA -0.06 0.04 0.12 -0.75 4.39 3.74 1dqcA12 THR 73 HB -0.03 -0.00 -0.05 -0.04 4.32 4.20 1dqcA12 THR 73 HG23 -0.15 0.05 -0.22 -0.04 1.22 0.86