============================================================================= 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 -19.859 -0.371 -1.632 -99.200 -91.000 PHE 4 1.000 -11.643 0.403 -0.328 -99.200 -91.000 TYR 9 0.840 -4.498 9.229 7.348 -99.200 -91.000 TYR 22 0.840 -3.618 6.068 -2.761 -99.200 -91.000 PHE 27 1.000 1.314 -4.304 3.931 -99.200 -91.000 TYR 28 0.840 -1.746 2.345 2.093 -99.200 -91.000 HIS 31 0.900 -4.666 -1.391 11.476 -99.200 -91.000 HIS 45 0.900 5.775 -1.343 -4.226 -99.200 -91.000 TYR 46 0.840 3.604 -5.914 1.881 -99.200 -91.000 TYR 49 0.840 -0.067 -13.067 -7.240 -99.200 -91.000 TRP 55 1.040 14.382 -7.127 -5.518 -99.200 -91.000 TRP6 55 1.020 16.062 -5.787 -4.456 -99.200 -91.000 HIS 69 0.900 11.810 8.719 0.492 -99.200 -91.000 TRP 71 1.040 5.501 11.206 4.409 -99.200 -91.000 TRP6 71 1.020 4.755 9.417 2.999 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dqcA11 TYR 1 HA -0.05 -0.02 0.12 -0.75 4.56 3.86 1dqcA11 TYR 1 HB2 -0.05 -0.04 0.08 -0.04 3.06 3.01 1dqcA11 TYR 1 HB3 -0.03 0.01 0.03 -0.04 2.98 2.95 1dqcA11 TYR 1 HD2 -0.05 0.01 -0.07 -0.04 7.15 7.00 1dqcA11 TYR 1 HE2 -0.03 0.06 -0.12 -0.04 6.85 6.72 1dqcA11 LEU 2 H -0.12 0.13 -0.01 -0.55 8.37 7.83 1dqcA11 LEU 2 HA -0.71 0.18 0.91 -0.75 4.35 3.99 1dqcA11 LEU 2 HB2 -0.18 -0.05 -0.03 -0.04 1.64 1.34 1dqcA11 LEU 2 HB3 -0.23 -0.01 0.08 -0.04 1.64 1.44 1dqcA11 LEU 2 HG -0.21 -0.04 -0.04 -0.04 1.64 1.31 1dqcA11 LEU 2 HD13 -0.75 -0.05 -0.12 -0.04 0.93 -0.04 1dqcA11 LEU 2 HD23 -0.24 0.01 -0.03 -0.04 0.89 0.58 1dqcA11 ALA 3 H -1.01 0.22 0.03 -0.55 8.40 7.09 1dqcA11 ALA 3 HA -0.14 0.06 0.45 -0.75 4.34 3.96 1dqcA11 ALA 3 HB3 -0.08 0.01 0.09 -0.04 1.41 1.40 1dqcA11 PHE 4 H -1.28 0.08 -0.03 -0.55 8.34 6.56 1dqcA11 PHE 4 HA -0.06 0.12 0.88 -0.75 4.62 4.80 1dqcA11 PHE 4 HB2 -0.09 0.06 0.04 -0.04 3.15 3.13 1dqcA11 PHE 4 HB3 -0.06 -0.10 0.07 -0.04 3.06 2.93 1dqcA11 PHE 4 HD2 -0.08 -0.11 0.06 -0.04 7.28 7.11 1dqcA11 PHE 4 HE2 -0.05 -0.05 0.05 -0.04 7.38 7.29 1dqcA11 PHE 4 HZ -0.03 -0.03 0.05 -0.04 7.32 7.27 1dqcA11 ARG 5 H 0.01 0.19 0.04 -0.55 8.46 8.14 1dqcA11 ARG 5 HA -0.04 0.17 0.73 -0.75 4.34 4.45 1dqcA11 ARG 5 HB2 -0.05 -0.02 0.13 -0.04 1.90 1.92 1dqcA11 ARG 5 HB3 -0.12 0.06 -0.19 -0.04 1.80 1.51 1dqcA11 ARG 5 HG2 -0.04 0.02 -0.07 -0.04 1.67 1.54 1dqcA11 ARG 5 HG3 -0.04 0.01 -0.12 -0.04 1.67 1.48 1dqcA11 ARG 5 HD2 -0.01 -0.00 -0.40 -0.04 3.22 2.76 1dqcA11 ARG 5 HD3 -0.02 -0.01 -0.06 -0.04 3.22 3.08 1dqcA11 CYS 6 H 0.01 0.20 -0.02 -0.55 8.50 8.14 1dqcA11 CYS 6 HA -0.03 0.11 0.55 -0.75 4.58 4.46 1dqcA11 CYS 6 HB2 -0.04 0.07 0.09 -0.04 2.97 3.04 1dqcA11 CYS 6 HB3 -0.03 0.09 -0.05 -0.04 2.97 2.94 1dqcA11 GLY 7 H -0.12 0.15 -0.17 -0.55 8.43 7.75 1dqcA11 GLY 7 HA2 -0.25 0.09 0.16 -0.51 4.01 3.49 1dqcA11 GLY 7 HA3 -0.38 0.23 0.81 -0.51 4.01 4.16 1dqcA11 ARG 8 H -0.64 0.22 0.08 -0.55 8.46 7.58 1dqcA11 ARG 8 HA -0.74 0.07 0.31 -0.75 4.34 3.22 1dqcA11 ARG 8 HB2 -0.47 0.02 0.09 -0.04 1.90 1.50 1dqcA11 ARG 8 HB3 -0.63 0.02 0.03 -0.04 1.80 1.18 1dqcA11 ARG 8 HG2 -0.12 0.03 -0.15 -0.04 1.67 1.39 1dqcA11 ARG 8 HG3 -0.41 -0.01 0.07 -0.04 1.67 1.28 1dqcA11 ARG 8 HD2 0.01 -0.05 -0.03 -0.04 3.22 3.12 1dqcA11 ARG 8 HD3 -0.07 0.03 -0.02 -0.04 3.22 3.12 1dqcA11 TYR 9 H -0.78 0.02 -0.84 -0.55 8.29 6.13 1dqcA11 TYR 9 HA -0.21 0.07 0.38 -0.75 4.56 4.04 1dqcA11 TYR 9 HB2 -0.14 0.12 -0.15 -0.04 3.06 2.86 1dqcA11 TYR 9 HB3 -0.12 -0.01 0.08 -0.04 2.98 2.88 1dqcA11 TYR 9 HD2 -0.14 0.08 -0.19 -0.04 7.15 6.86 1dqcA11 TYR 9 HE2 -0.14 0.02 -0.05 -0.04 6.85 6.65 1dqcA11 SER 10 H -0.29 0.58 -0.62 -0.55 8.46 7.58 1dqcA11 SER 10 HA -0.23 0.14 0.17 -0.75 4.49 3.82 1dqcA11 SER 10 HB2 -0.08 -0.15 0.04 -0.04 3.95 3.72 1dqcA11 SER 10 HB3 -0.12 0.08 -0.51 -0.04 3.93 3.35 1dqcA11 PRO 11 HA -0.26 0.08 0.37 -0.51 4.44 4.13 1dqcA11 PRO 11 HB2 -0.25 0.05 0.07 -0.04 2.28 2.11 1dqcA11 PRO 11 HB3 -0.61 -0.05 0.04 -0.04 2.02 1.36 1dqcA11 PRO 11 HG2 -0.53 -0.02 -0.14 -0.04 2.03 1.30 1dqcA11 PRO 11 HG3 -2.63 0.04 -0.02 -0.04 2.03 -0.62 1dqcA11 PRO 11 HD2 -0.42 0.13 -0.18 -0.04 3.68 3.16 1dqcA11 PRO 11 HD3 -0.65 0.20 -0.38 -0.04 3.65 2.78 1dqcA11 CYS 12 H -0.27 0.01 -0.81 -0.55 8.50 6.88 1dqcA11 CYS 12 HA -0.30 0.08 0.42 -0.75 4.58 4.03 1dqcA11 CYS 12 HB2 -0.10 -0.26 0.12 -0.04 2.97 2.69 1dqcA11 CYS 12 HB3 -0.12 0.13 -0.12 -0.04 2.97 2.82 1dqcA11 LEU 13 H -0.12 -0.11 0.12 -0.55 8.37 7.71 1dqcA11 LEU 13 HA 0.16 0.19 0.51 -0.75 4.35 4.45 1dqcA11 LEU 13 HB2 0.34 -0.01 0.11 -0.04 1.64 2.04 1dqcA11 LEU 13 HB3 -0.21 0.11 -0.33 -0.04 1.64 1.16 1dqcA11 LEU 13 HG 0.05 0.04 -0.06 -0.04 1.64 1.62 1dqcA11 LEU 13 HD13 -0.05 -0.03 -0.07 -0.04 0.93 0.74 1dqcA11 LEU 13 HD23 0.08 0.00 -0.22 -0.04 0.89 0.71 1dqcA11 ASP 14 H -0.03 -0.14 0.04 -0.55 8.40 7.72 1dqcA11 ASP 14 HA 0.03 0.19 0.60 -0.75 4.63 4.70 1dqcA11 ASP 14 HB2 0.02 -0.11 -0.20 -0.04 2.71 2.38 1dqcA11 ASP 14 HB3 0.02 0.02 0.03 -0.04 2.70 2.73 1dqcA11 ASP 15 H 0.01 -0.00 0.16 -0.55 8.40 8.02 1dqcA11 ASP 15 HA 0.01 0.01 0.18 -0.75 4.63 4.07 1dqcA11 ASP 15 HB2 0.04 0.04 0.23 -0.04 2.71 2.98 1dqcA11 ASP 15 HB3 0.03 0.21 0.22 -0.04 2.70 3.11 1dqcA11 GLY 16 H 0.01 -0.10 0.22 -0.55 8.43 8.01 1dqcA11 GLY 16 HA2 0.06 0.29 0.97 -0.51 4.01 4.82 1dqcA11 GLY 16 HA3 0.04 0.05 0.32 -0.51 4.01 3.90 1dqcA11 PRO 17 HA 0.42 0.17 0.71 -0.51 4.44 5.24 1dqcA11 PRO 17 HB2 -0.31 0.05 0.11 -0.04 2.28 2.09 1dqcA11 PRO 17 HB3 0.28 -0.01 0.13 -0.04 2.02 2.39 1dqcA11 PRO 17 HG2 -0.02 0.03 0.21 -0.04 2.03 2.20 1dqcA11 PRO 17 HG3 0.02 0.08 0.15 -0.04 2.03 2.24 1dqcA11 PRO 17 HD2 0.04 0.08 0.24 -0.04 3.68 4.00 1dqcA11 PRO 17 HD3 0.08 0.15 0.26 -0.04 3.65 4.10 1dqcA11 ASN 18 H 0.25 0.49 0.31 -0.55 8.53 9.02 1dqcA11 ASN 18 HA 0.07 0.15 0.70 -0.75 4.76 4.92 1dqcA11 ASN 18 HB2 0.08 0.01 -0.04 -0.04 2.88 2.89 1dqcA11 ASN 18 HB3 0.02 -0.03 0.14 -0.04 2.79 2.89 1dqcA11 ASN 18 HD21 0.02 0.44 -0.06 -0.04 7.03 7.39 1dqcA11 ASN 18 HD22 -0.04 -0.30 -0.04 -0.04 7.74 7.32 1dqcA11 VAL 19 H 0.10 0.17 0.17 -0.55 8.24 8.13 1dqcA11 VAL 19 HA 0.15 0.14 0.83 -0.75 4.13 4.50 1dqcA11 VAL 19 HB 0.09 0.01 0.07 -0.04 2.12 2.25 1dqcA11 VAL 19 HG13 0.10 0.02 0.08 -0.04 0.97 1.13 1dqcA11 VAL 19 HG23 0.11 -0.03 -0.05 -0.04 0.95 0.94 1dqcA11 ASN 20 H 0.06 0.22 0.18 -0.55 8.53 8.45 1dqcA11 ASN 20 HA 0.40 0.20 0.92 -0.75 4.76 5.52 1dqcA11 ASN 20 HB2 -1.86 0.05 -0.09 -0.04 2.88 0.93 1dqcA11 ASN 20 HB3 -0.30 0.11 0.34 -0.04 2.79 2.90 1dqcA11 ASN 20 HD21 0.41 0.13 -0.05 -0.04 7.03 7.48 1dqcA11 ASN 20 HD22 0.30 -0.03 -0.21 -0.04 7.74 7.76 1dqcA11 LEU 21 H 0.59 0.29 0.06 -0.55 8.37 8.77 1dqcA11 LEU 21 HA 0.07 0.17 0.60 -0.75 4.35 4.43 1dqcA11 LEU 21 HB2 -0.23 0.02 0.12 -0.04 1.64 1.51 1dqcA11 LEU 21 HB3 -0.09 0.09 0.15 -0.04 1.64 1.75 1dqcA11 LEU 21 HG 0.25 -0.01 -0.09 -0.04 1.64 1.75 1dqcA11 LEU 21 HD13 0.11 0.02 0.01 -0.04 0.93 1.02 1dqcA11 LEU 21 HD23 0.10 0.01 -0.22 -0.04 0.89 0.74 1dqcA11 TYR 22 H 0.43 0.09 -0.61 -0.55 8.29 7.65 1dqcA11 TYR 22 HA 0.10 0.10 0.85 -0.75 4.56 4.86 1dqcA11 TYR 22 HB2 0.26 0.02 -0.04 -0.04 3.06 3.26 1dqcA11 TYR 22 HB3 0.16 0.03 0.10 -0.04 2.98 3.23 1dqcA11 TYR 22 HD2 0.16 -0.09 -0.05 -0.04 7.15 7.13 1dqcA11 TYR 22 HE2 0.07 0.03 -0.01 -0.04 6.85 6.90 1dqcA11 SER 23 H 0.19 0.20 0.07 -0.55 8.46 8.38 1dqcA11 SER 23 HA 0.09 0.10 0.62 -0.75 4.49 4.56 1dqcA11 SER 23 HB2 0.21 -0.05 -0.24 -0.04 3.95 3.84 1dqcA11 SER 23 HB3 0.14 -0.09 0.01 -0.04 3.93 3.95 1dqcA11 CYS 24 H -0.01 0.06 -0.04 -0.55 8.50 7.95 1dqcA11 CYS 24 HA -0.31 0.15 0.91 -0.75 4.58 4.57 1dqcA11 CYS 24 HB2 -0.15 0.17 0.02 -0.04 2.97 2.96 1dqcA11 CYS 24 HB3 -0.12 -0.04 0.03 -0.04 2.97 2.80 1dqcA11 CYS 25 H 0.24 0.03 -0.08 -0.55 8.50 8.15 1dqcA11 CYS 25 HA 0.20 0.33 0.54 -0.75 4.58 4.89 1dqcA11 CYS 25 HB2 0.10 0.02 0.00 -0.04 2.97 3.06 1dqcA11 CYS 25 HB3 0.06 0.10 -0.41 -0.04 2.97 2.67 1dqcA11 SER 26 H 0.13 -0.06 0.14 -0.55 8.46 8.12 1dqcA11 SER 26 HA 0.05 0.38 0.99 -0.75 4.49 5.16 1dqcA11 SER 26 HB2 -0.01 -0.13 -0.10 -0.04 3.95 3.67 1dqcA11 SER 26 HB3 -0.16 -0.02 -0.24 -0.04 3.93 3.47 1dqcA11 PHE 27 H -0.32 0.28 0.19 -0.55 8.34 7.95 1dqcA11 PHE 27 HA -0.40 0.08 0.84 -0.75 4.62 4.39 1dqcA11 PHE 27 HB2 -0.17 0.14 0.22 -0.04 3.15 3.30 1dqcA11 PHE 27 HB3 -0.42 -0.04 -0.01 -0.04 3.06 2.55 1dqcA11 PHE 27 HD2 -1.11 0.12 0.03 -0.04 7.28 6.28 1dqcA11 PHE 27 HE2 -0.32 -0.03 -0.10 -0.04 7.38 6.90 1dqcA11 PHE 27 HZ -0.13 -0.01 -0.09 -0.04 7.32 7.05 1dqcA11 TYR 28 H 0.24 0.36 -0.04 -0.55 8.29 8.30 1dqcA11 TYR 28 HA -0.37 0.16 0.77 -0.75 4.56 4.37 1dqcA11 TYR 28 HB2 -0.01 -0.03 -0.19 -0.04 3.06 2.78 1dqcA11 TYR 28 HB3 -0.12 0.07 -0.17 -0.04 2.98 2.72 1dqcA11 TYR 28 HD2 -0.10 0.16 -0.16 -0.04 7.15 7.02 1dqcA11 TYR 28 HE2 -0.03 -0.09 -0.01 -0.04 6.85 6.67 1dqcA11 ASN 29 H -0.11 0.06 0.14 -0.55 8.53 8.08 1dqcA11 ASN 29 HA 0.20 0.13 0.72 -0.75 4.76 5.06 1dqcA11 ASN 29 HB2 -0.06 0.08 0.03 -0.04 2.88 2.88 1dqcA11 ASN 29 HB3 0.10 -0.16 0.19 -0.04 2.79 2.87 1dqcA11 ASN 29 HD21 0.05 -0.02 -0.12 -0.04 7.03 6.90 1dqcA11 ASN 29 HD22 0.03 0.05 -0.12 -0.04 7.74 7.66 1dqcA11 CYS 30 H 0.12 0.20 -0.10 -0.55 8.50 8.17 1dqcA11 CYS 30 HA -0.41 0.35 1.02 -0.75 4.58 4.78 1dqcA11 CYS 30 HB2 -0.07 0.08 -0.18 -0.04 2.97 2.77 1dqcA11 CYS 30 HB3 -0.01 -0.22 -0.04 -0.04 2.97 2.66 1dqcA11 HIS 31 H -0.53 0.62 -0.03 -0.55 8.41 7.93 1dqcA11 HIS 31 HA -0.00 0.08 0.59 -0.75 4.63 4.55 1dqcA11 HIS 31 HB2 -0.01 -0.03 0.05 -0.04 3.26 3.23 1dqcA11 HIS 31 HB3 -0.01 0.08 0.02 -0.04 3.20 3.25 1dqcA11 HIS 31 HD2 -0.03 -0.03 -0.20 -0.04 6.97 6.66 1dqcA11 HIS 31 HE1 -0.04 -0.10 -0.43 -0.04 7.75 7.12 1dqcA11 LYS 32 H 0.01 0.21 0.12 -0.55 8.42 8.21 1dqcA11 LYS 32 HA 0.01 0.07 0.35 -0.75 4.32 4.00 1dqcA11 LYS 32 HB2 0.04 -0.02 -0.46 -0.04 1.87 1.39 1dqcA11 LYS 32 HB3 0.02 0.05 0.44 -0.04 1.79 2.27 1dqcA11 LYS 32 HG2 0.01 -0.07 0.15 -0.04 1.46 1.51 1dqcA11 LYS 32 HG3 0.02 0.03 0.08 -0.04 1.46 1.55 1dqcA11 LYS 32 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 1dqcA11 LYS 32 HD3 0.02 0.02 0.03 -0.04 1.68 1.71 1dqcA11 LYS 32 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1dqcA11 LYS 32 HE3 0.01 -0.00 0.03 -0.04 2.99 2.99 1dqcA11 CYS 33 H -0.00 0.15 0.16 -0.55 8.50 8.26 1dqcA11 CYS 33 HA -0.03 0.12 0.57 -0.75 4.58 4.49 1dqcA11 CYS 33 HB2 0.00 -0.01 0.09 -0.04 2.97 3.01 1dqcA11 CYS 33 HB3 -0.00 0.00 0.11 -0.04 2.97 3.04 1dqcA11 LEU 34 H -0.08 0.15 -0.88 -0.55 8.37 7.01 1dqcA11 LEU 34 HA -0.04 0.21 0.81 -0.75 4.35 4.58 1dqcA11 LEU 34 HB2 0.04 -0.08 -0.06 -0.04 1.64 1.50 1dqcA11 LEU 34 HB3 0.19 0.02 -0.02 -0.04 1.64 1.78 1dqcA11 LEU 34 HG -0.01 0.05 0.05 -0.04 1.64 1.69 1dqcA11 LEU 34 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 1dqcA11 LEU 34 HD23 0.03 0.01 0.12 -0.04 0.89 1.02 1dqcA11 ALA 35 H -0.06 0.13 0.27 -0.55 8.40 8.20 1dqcA11 ALA 35 HA -1.06 -0.02 0.33 -0.75 4.34 2.83 1dqcA11 ALA 35 HB3 -0.20 -0.08 -0.17 -0.04 1.41 0.91 1dqcA11 ARG 36 H 0.02 0.08 0.12 -0.55 8.46 8.13 1dqcA11 ARG 36 HA 0.01 0.15 0.76 -0.75 4.34 4.50 1dqcA11 ARG 36 HB2 0.19 -0.06 -0.28 -0.04 1.90 1.70 1dqcA11 ARG 36 HB3 -0.05 0.01 -0.08 -0.04 1.80 1.64 1dqcA11 ARG 36 HG2 -0.08 -0.02 -0.08 -0.04 1.67 1.45 1dqcA11 ARG 36 HG3 -0.05 0.02 0.02 -0.04 1.67 1.62 1dqcA11 ARG 36 HD2 0.20 0.01 -0.33 -0.04 3.22 3.06 1dqcA11 ARG 36 HD3 -0.06 -0.06 -0.04 -0.04 3.22 3.03 1dqcA11 LEU 37 H -0.06 0.15 0.08 -0.55 8.37 7.99 1dqcA11 LEU 37 HA -0.38 0.47 0.70 -0.75 4.35 4.38 1dqcA11 LEU 37 HB2 -0.06 -0.04 0.13 -0.04 1.64 1.63 1dqcA11 LEU 37 HB3 -0.10 -0.02 -0.09 -0.04 1.64 1.39 1dqcA11 LEU 37 HG 0.20 -0.00 -0.08 -0.04 1.64 1.71 1dqcA11 LEU 37 HD13 0.07 -0.01 -0.06 -0.04 0.93 0.89 1dqcA11 LEU 37 HD23 -0.17 -0.00 -0.17 -0.04 0.89 0.51 1dqcA11 GLU 38 H -0.84 0.22 0.15 -0.55 8.60 7.59 1dqcA11 GLU 38 HA -0.13 0.14 0.78 -0.75 4.29 4.32 1dqcA11 GLU 38 HB2 -0.16 -0.06 0.00 -0.04 2.09 1.83 1dqcA11 GLU 38 HB3 0.02 0.06 -0.00 -0.04 1.99 2.02 1dqcA11 GLU 38 HG2 -1.37 0.03 -0.09 -0.04 2.34 0.87 1dqcA11 GLU 38 HG3 -0.10 0.02 -0.10 -0.04 2.34 2.11 1dqcA11 ASN 39 H -0.00 0.12 0.12 -0.55 8.53 8.22 1dqcA11 ASN 39 HA 0.06 0.21 0.65 -0.75 4.76 4.92 1dqcA11 ASN 39 HB2 0.04 -0.01 -0.00 -0.04 2.88 2.86 1dqcA11 ASN 39 HB3 0.06 0.03 0.03 -0.04 2.79 2.87 1dqcA11 ASN 39 HD21 0.02 0.05 -0.05 -0.04 7.03 7.02 1dqcA11 ASN 39 HD22 0.01 -0.01 0.04 -0.04 7.74 7.74 1dqcA11 CYS 40 H 0.08 0.30 0.13 -0.55 8.50 8.46 1dqcA11 CYS 40 HA 0.06 0.15 0.73 -0.75 4.58 4.77 1dqcA11 CYS 40 HB2 0.02 0.30 -0.20 -0.04 2.97 3.06 1dqcA11 CYS 40 HB3 -0.07 -0.05 -0.05 -0.04 2.97 2.76 1dqcA11 PRO 41 HA -0.03 0.06 0.46 -0.51 4.44 4.43 1dqcA11 PRO 41 HB2 -0.07 0.04 -0.02 -0.04 2.28 2.18 1dqcA11 PRO 41 HB3 -0.04 0.05 0.09 -0.04 2.02 2.08 1dqcA11 PRO 41 HG2 -0.17 0.02 0.06 -0.04 2.03 1.89 1dqcA11 PRO 41 HG3 -0.07 0.06 0.06 -0.04 2.03 2.05 1dqcA11 PRO 41 HD2 -0.10 0.07 0.16 -0.04 3.68 3.77 1dqcA11 PRO 41 HD3 -0.02 0.19 0.17 -0.04 3.65 3.95 1dqcA11 LYS 42 H -0.02 0.13 0.17 -0.55 8.42 8.15 1dqcA11 LYS 42 HA 0.02 0.02 0.34 -0.75 4.32 3.95 1dqcA11 LYS 42 HB2 -0.13 -0.07 -0.65 -0.04 1.87 0.98 1dqcA11 LYS 42 HB3 -0.20 0.04 0.24 -0.04 1.79 1.84 1dqcA11 LYS 42 HG2 0.18 -0.00 0.00 -0.04 1.46 1.60 1dqcA11 LYS 42 HG3 0.15 0.03 0.06 -0.04 1.46 1.65 1dqcA11 LYS 42 HD2 0.05 0.02 0.05 -0.04 1.69 1.78 1dqcA11 LYS 42 HD3 0.02 -0.08 0.03 -0.04 1.68 1.60 1dqcA11 LYS 42 HE2 0.05 -0.01 -0.00 -0.04 2.99 2.99 1dqcA11 LYS 42 HE3 0.12 0.01 -0.00 -0.04 2.99 3.07 1dqcA11 GLY 43 H 0.01 0.07 -0.07 -0.55 8.43 7.89 1dqcA11 GLY 43 HA2 0.05 0.02 0.29 -0.51 4.01 3.86 1dqcA11 GLY 43 HA3 0.06 -0.01 0.34 -0.51 4.01 3.89 1dqcA11 LEU 44 H -0.08 0.04 -0.93 -0.55 8.37 6.86 1dqcA11 LEU 44 HA -0.12 0.02 0.45 -0.75 4.35 3.95 1dqcA11 LEU 44 HB2 -0.21 -0.04 -0.13 -0.04 1.64 1.22 1dqcA11 LEU 44 HB3 -0.29 -0.12 -0.08 -0.04 1.64 1.12 1dqcA11 LEU 44 HG -0.70 0.20 -0.02 -0.04 1.64 1.08 1dqcA11 LEU 44 HD13 -0.62 -0.09 -0.03 -0.04 0.93 0.15 1dqcA11 LEU 44 HD23 -1.73 -0.06 -0.10 -0.04 0.89 -1.04 1dqcA11 HIS 45 H 0.05 0.20 -0.04 -0.55 8.41 8.07 1dqcA11 HIS 45 HA 0.06 0.17 0.57 -0.75 4.63 4.69 1dqcA11 HIS 45 HB2 0.06 0.01 -0.10 -0.04 3.26 3.20 1dqcA11 HIS 45 HB3 0.04 0.16 -0.17 -0.04 3.20 3.18 1dqcA11 HIS 45 HD2 0.07 -0.03 -0.36 -0.04 6.97 6.61 1dqcA11 HIS 45 HE1 0.06 -0.17 0.09 -0.04 7.75 7.68 1dqcA11 TYR 46 H -0.86 0.12 -0.07 -0.55 8.29 6.92 1dqcA11 TYR 46 HA -0.14 0.22 1.02 -0.75 4.56 4.91 1dqcA11 TYR 46 HB2 -0.01 0.00 -0.21 -0.04 3.06 2.80 1dqcA11 TYR 46 HB3 -0.15 -0.10 -0.03 -0.04 2.98 2.66 1dqcA11 TYR 46 HD2 -0.13 -0.07 -0.30 -0.04 7.15 6.61 1dqcA11 TYR 46 HE2 -0.58 -0.03 -0.21 -0.04 6.85 5.99 1dqcA11 ASN 47 H -0.46 0.32 -0.15 -0.55 8.53 7.70 1dqcA11 ASN 47 HA -0.09 0.13 0.54 -0.75 4.76 4.59 1dqcA11 ASN 47 HB2 -0.18 0.08 -0.23 -0.04 2.88 2.50 1dqcA11 ASN 47 HB3 -0.18 -0.10 -0.03 -0.04 2.79 2.44 1dqcA11 ASN 47 HD21 0.06 -0.26 -0.02 -0.04 7.03 6.77 1dqcA11 ASN 47 HD22 0.10 0.13 -0.07 -0.04 7.74 7.86 1dqcA11 ALA 48 H -0.01 0.33 0.24 -0.55 8.40 8.41 1dqcA11 ALA 48 HA -0.01 0.13 0.33 -0.75 4.34 4.04 1dqcA11 ALA 48 HB3 0.06 0.01 0.09 -0.04 1.41 1.53 1dqcA11 TYR 49 H 0.10 0.06 -0.43 -0.55 8.29 7.47 1dqcA11 TYR 49 HA -0.03 0.12 0.42 -0.75 4.56 4.31 1dqcA11 TYR 49 HB2 -0.02 0.01 0.04 -0.04 3.06 3.05 1dqcA11 TYR 49 HB3 -0.04 -0.03 -0.04 -0.04 2.98 2.83 1dqcA11 TYR 49 HD2 -0.02 -0.00 0.01 -0.04 7.15 7.09 1dqcA11 TYR 49 HE2 -0.01 -0.00 0.01 -0.04 6.85 6.80 1dqcA11 LEU 50 H -0.15 0.28 -0.66 -0.55 8.37 7.29 1dqcA11 LEU 50 HA -0.31 0.17 0.60 -0.75 4.35 4.05 1dqcA11 LEU 50 HB2 -0.23 -0.06 -0.12 -0.04 1.64 1.19 1dqcA11 LEU 50 HB3 -0.24 -0.00 0.08 -0.04 1.64 1.44 1dqcA11 LEU 50 HG -0.61 -0.04 -0.83 -0.04 1.64 0.12 1dqcA11 LEU 50 HD13 -0.12 -0.02 -0.08 -0.04 0.93 0.66 1dqcA11 LEU 50 HD23 -0.47 0.05 0.11 -0.04 0.89 0.54 1dqcA11 LYS 51 H -0.19 0.13 -0.02 -0.55 8.42 7.79 1dqcA11 LYS 51 HA -0.18 0.02 0.30 -0.75 4.32 3.71 1dqcA11 LYS 51 HB2 -0.14 0.05 -0.54 -0.04 1.87 1.20 1dqcA11 LYS 51 HB3 -0.11 -0.04 0.23 -0.04 1.79 1.82 1dqcA11 LYS 51 HG2 -0.06 -0.06 0.06 -0.04 1.46 1.37 1dqcA11 LYS 51 HG3 -0.10 0.11 0.14 -0.04 1.46 1.57 1dqcA11 LYS 51 HD2 -0.04 0.06 0.04 -0.04 1.69 1.70 1dqcA11 LYS 51 HD3 -0.11 -0.09 -0.08 -0.04 1.68 1.37 1dqcA11 LYS 51 HE2 -0.07 0.01 -0.09 -0.04 2.99 2.79 1dqcA11 LYS 51 HE3 -0.10 0.01 -0.21 -0.04 2.99 2.65 1dqcA11 VAL 52 H -0.59 0.09 -0.56 -0.55 8.24 6.63 1dqcA11 VAL 52 HA -0.45 0.20 0.82 -0.75 4.13 3.94 1dqcA11 VAL 52 HB -0.24 -0.14 0.19 -0.04 2.12 1.90 1dqcA11 VAL 52 HG13 -0.19 0.03 -0.22 -0.04 0.97 0.55 1dqcA11 VAL 52 HG23 -0.27 0.01 -0.10 -0.04 0.95 0.54 1dqcA11 CYS 53 H -0.29 0.16 0.17 -0.55 8.50 8.00 1dqcA11 CYS 53 HA -0.33 0.20 1.10 -0.75 4.58 4.80 1dqcA11 CYS 53 HB2 -0.14 -0.05 0.10 -0.04 2.97 2.84 1dqcA11 CYS 53 HB3 -0.14 0.01 0.04 -0.04 2.97 2.84 1dqcA11 ASP 54 H -0.14 0.81 0.18 -0.55 8.40 8.70 1dqcA11 ASP 54 HA -0.22 0.03 0.46 -0.75 4.63 4.15 1dqcA11 ASP 54 HB2 -0.10 0.16 -0.57 -0.04 2.71 2.17 1dqcA11 ASP 54 HB3 -0.00 -0.05 -0.20 -0.04 2.70 2.41 1dqcA11 TRP 55 H -0.24 0.15 0.15 -0.55 7.97 7.48 1dqcA11 TRP 55 HA 0.05 0.17 0.46 -0.75 4.62 4.55 1dqcA11 TRP 55 HB2 0.03 -0.08 0.12 -0.04 3.23 3.26 1dqcA11 TRP 55 HB3 0.03 0.06 0.14 -0.04 3.23 3.41 1dqcA11 TRP 55 HD1 0.01 -0.02 0.10 -0.04 7.22 7.27 1dqcA11 TRP 55 HE1 0.01 0.02 0.04 -0.04 10.20 10.23 1dqcA11 TRP 55 HE3 0.03 0.03 0.09 -0.04 7.59 7.69 1dqcA11 TRP 55 HZ2 0.01 -0.01 0.01 -0.04 7.44 7.41 1dqcA11 TRP 55 HZ3 0.02 0.08 0.03 -0.04 7.13 7.22 1dqcA11 TRP 55 HH2 0.02 -0.01 0.02 -0.04 7.19 7.17 1dqcA11 PRO 56 HA 0.15 0.04 0.33 -0.51 4.44 4.46 1dqcA11 PRO 56 HB2 -0.01 0.09 0.03 -0.04 2.28 2.36 1dqcA11 PRO 56 HB3 -0.05 0.10 0.08 -0.04 2.02 2.10 1dqcA11 PRO 56 HG2 0.13 0.02 0.03 -0.04 2.03 2.17 1dqcA11 PRO 56 HG3 0.11 0.20 0.11 -0.04 2.03 2.41 1dqcA11 PRO 56 HD2 0.46 0.07 0.26 -0.04 3.68 4.42 1dqcA11 PRO 56 HD3 0.22 0.20 0.26 -0.04 3.65 4.29 1dqcA11 SER 57 H 0.23 -0.01 -0.63 -0.55 8.46 7.51 1dqcA11 SER 57 HA 0.06 0.17 0.43 -0.75 4.49 4.39 1dqcA11 SER 57 HB2 0.12 -0.10 0.03 -0.04 3.95 3.96 1dqcA11 SER 57 HB3 0.04 0.04 -0.06 -0.04 3.93 3.91 1dqcA11 LYS 58 H 0.16 0.11 -0.23 -0.55 8.42 7.90 1dqcA11 LYS 58 HA 0.06 0.26 0.83 -0.75 4.32 4.72 1dqcA11 LYS 58 HB2 0.08 0.02 -0.04 -0.04 1.87 1.88 1dqcA11 LYS 58 HB3 0.07 0.03 -0.10 -0.04 1.79 1.75 1dqcA11 LYS 58 HG2 0.16 0.06 0.01 -0.04 1.46 1.65 1dqcA11 LYS 58 HG3 0.14 0.01 -0.08 -0.04 1.46 1.49 1dqcA11 LYS 58 HD2 0.16 -0.19 -0.08 -0.04 1.69 1.54 1dqcA11 LYS 58 HD3 0.32 -0.05 0.00 -0.04 1.68 1.91 1dqcA11 LYS 58 HE2 0.10 0.03 -0.05 -0.04 2.99 3.03 1dqcA11 LYS 58 HE3 0.06 0.05 -0.13 -0.04 2.99 2.93 1dqcA11 ALA 59 H 0.16 0.31 -0.03 -0.55 8.40 8.29 1dqcA11 ALA 59 HA 0.09 -0.02 0.24 -0.75 4.34 3.90 1dqcA11 ALA 59 HB3 0.23 0.01 -0.19 -0.04 1.41 1.41 1dqcA11 GLY 60 H 0.12 0.10 -0.99 -0.55 8.43 7.11 1dqcA11 GLY 60 HA2 0.06 0.07 0.19 -0.51 4.01 3.82 1dqcA11 GLY 60 HA3 0.11 0.09 0.78 -0.51 4.01 4.48 1dqcA11 CYS 61 H 0.31 0.24 -0.10 -0.55 8.50 8.40 1dqcA11 CYS 61 HA -0.13 0.04 0.36 -0.75 4.58 4.10 1dqcA11 CYS 61 HB2 -0.12 0.19 -0.69 -0.04 2.97 2.30 1dqcA11 CYS 61 HB3 -0.17 0.03 0.29 -0.04 2.97 3.08 1dqcA11 THR 62 H 0.07 0.02 -0.25 -0.55 8.28 7.57 1dqcA11 THR 62 HA -0.01 0.20 0.45 -0.75 4.39 4.27 1dqcA11 THR 62 HB 0.00 -0.00 0.14 -0.04 4.32 4.42 1dqcA11 THR 62 HG23 0.01 0.04 -0.11 -0.04 1.22 1.12 1dqcA11 SER 63 H -0.01 0.23 -0.93 -0.55 8.46 7.20 1dqcA11 SER 63 HA -0.08 0.18 0.47 -0.75 4.49 4.31 1dqcA11 SER 63 HB2 0.03 0.24 -0.23 -0.04 3.95 3.95 1dqcA11 SER 63 HB3 0.05 -0.30 -0.74 -0.04 3.93 2.90 1dqcA11 VAL 64 H -0.16 0.38 0.20 -0.55 8.24 8.11 1dqcA11 VAL 64 HA -0.04 0.04 0.27 -0.75 4.13 3.64 1dqcA11 VAL 64 HB -0.02 -0.02 0.08 -0.04 2.12 2.12 1dqcA11 VAL 64 HG13 -0.14 0.03 0.14 -0.04 0.97 0.97 1dqcA11 VAL 64 HG23 -0.01 -0.07 0.05 -0.04 0.95 0.87 1dqcA11 ASN 65 H 0.02 -0.08 -0.86 -0.55 8.53 7.06 1dqcA11 ASN 65 HA -0.01 0.11 0.76 -0.75 4.76 4.86 1dqcA11 ASN 65 HB2 0.12 0.08 0.08 -0.04 2.88 3.11 1dqcA11 ASN 65 HB3 0.06 -0.16 0.06 -0.04 2.79 2.70 1dqcA11 ASN 65 HD21 -0.16 -0.40 -0.01 -0.04 7.03 6.42 1dqcA11 ASN 65 HD22 -0.15 0.10 -0.05 -0.04 7.74 7.60 1dqcA11 LYS 66 H -0.06 0.18 0.10 -0.55 8.42 8.09 1dqcA11 LYS 66 HA -0.07 0.23 0.80 -0.75 4.32 4.51 1dqcA11 LYS 66 HB2 -0.05 -0.03 0.03 -0.04 1.87 1.78 1dqcA11 LYS 66 HB3 -0.05 0.04 0.13 -0.04 1.79 1.87 1dqcA11 LYS 66 HG2 -0.04 -0.03 -0.17 -0.04 1.46 1.19 1dqcA11 LYS 66 HG3 -0.03 -0.02 -0.07 -0.04 1.46 1.30 1dqcA11 LYS 66 HD2 -0.05 0.02 -0.08 -0.04 1.69 1.55 1dqcA11 LYS 66 HD3 -0.04 0.20 -0.85 -0.04 1.68 0.95 1dqcA11 LYS 66 HE2 -0.03 -0.11 -0.14 -0.04 2.99 2.67 1dqcA11 LYS 66 HE3 -0.03 0.02 -0.37 -0.04 2.99 2.57 1dqcA11 GLU 67 H -0.16 -0.03 -0.11 -0.55 8.60 7.76 1dqcA11 GLU 67 HA -0.26 0.28 0.82 -0.75 4.29 4.38 1dqcA11 GLU 67 HB2 -0.23 -0.04 -0.09 -0.04 2.09 1.68 1dqcA11 GLU 67 HB3 -0.34 0.09 -0.09 -0.04 1.99 1.60 1dqcA11 GLU 67 HG2 -0.06 0.02 -0.06 -0.04 2.34 2.20 1dqcA11 GLU 67 HG3 -0.09 0.17 -0.14 -0.04 2.34 2.24 1dqcA11 CYS 68 H -0.23 -0.05 -0.11 -0.55 8.50 7.55 1dqcA11 CYS 68 HA -0.16 0.02 0.35 -0.75 4.58 4.04 1dqcA11 CYS 68 HB2 -0.28 0.16 -0.73 -0.04 2.97 2.08 1dqcA11 CYS 68 HB3 -0.12 0.03 0.11 -0.04 2.97 2.95 1dqcA11 HIS 69 H -0.73 0.25 0.33 -0.55 8.41 7.72 1dqcA11 HIS 69 HA -0.96 -0.02 0.38 -0.75 4.63 3.28 1dqcA11 HIS 69 HB2 -0.20 0.01 0.16 -0.04 3.26 3.19 1dqcA11 HIS 69 HB3 -0.11 -0.04 0.16 -0.04 3.20 3.17 1dqcA11 HIS 69 HD2 -0.05 -0.09 0.09 -0.04 6.97 6.88 1dqcA11 HIS 69 HE1 -0.09 -0.06 0.06 -0.04 7.75 7.62 1dqcA11 LEU 70 H -2.02 0.39 0.39 -0.55 8.37 6.58 1dqcA11 LEU 70 HA -0.26 0.17 0.68 -0.75 4.35 4.18 1dqcA11 LEU 70 HB2 -0.35 -0.02 -0.45 -0.04 1.64 0.77 1dqcA11 LEU 70 HB3 -0.36 0.02 -0.07 -0.04 1.64 1.18 1dqcA11 LEU 70 HG -0.10 0.00 0.17 -0.04 1.64 1.67 1dqcA11 LEU 70 HD13 -0.09 -0.00 -0.02 -0.04 0.93 0.77 1dqcA11 LEU 70 HD23 -0.03 -0.01 0.05 -0.04 0.89 0.86 1dqcA11 TRP 71 H -1.15 0.15 0.02 -0.55 7.97 6.43 1dqcA11 TRP 71 HA 0.04 0.14 0.94 -0.75 4.62 4.99 1dqcA11 TRP 71 HB2 0.04 -0.01 0.06 -0.04 3.23 3.29 1dqcA11 TRP 71 HB3 0.05 0.02 0.02 -0.04 3.23 3.27 1dqcA11 TRP 71 HD1 0.04 0.10 0.12 -0.04 7.22 7.43 1dqcA11 TRP 71 HE1 0.06 0.03 -0.00 -0.04 10.20 10.24 1dqcA11 TRP 71 HE3 0.05 0.01 -0.04 -0.04 7.59 7.57 1dqcA11 TRP 71 HZ2 0.05 -0.01 -0.15 -0.04 7.44 7.29 1dqcA11 TRP 71 HZ3 0.06 -0.00 0.00 -0.04 7.13 7.15 1dqcA11 TRP 71 HH2 0.03 -0.10 -0.10 -0.04 7.19 6.98 1dqcA11 LYS 72 H 0.12 0.15 -0.01 -0.55 8.42 8.13 1dqcA11 LYS 72 HA 0.08 0.03 0.26 -0.75 4.32 3.93 1dqcA11 LYS 72 HB2 0.09 -0.09 0.13 -0.04 1.87 1.95 1dqcA11 LYS 72 HB3 0.11 0.01 -0.06 -0.04 1.79 1.81 1dqcA11 LYS 72 HG2 0.22 -0.02 -0.69 -0.04 1.46 0.92 1dqcA11 LYS 72 HG3 0.18 0.05 -0.23 -0.04 1.46 1.41 1dqcA11 LYS 72 HD2 0.07 -0.06 -0.04 -0.04 1.69 1.63 1dqcA11 LYS 72 HD3 0.08 -0.01 -0.05 -0.04 1.68 1.65 1dqcA11 LYS 72 HE2 0.08 -0.01 -0.10 -0.04 2.99 2.91 1dqcA11 LYS 72 HE3 0.05 0.03 -0.07 -0.04 2.99 2.96 1dqcA11 THR 73 H 0.08 0.06 0.06 -0.55 8.28 7.93 1dqcA11 THR 73 HA 0.09 0.25 0.64 -0.75 4.39 4.61 1dqcA11 THR 73 HB 0.04 -0.00 -0.06 -0.04 4.32 4.26 1dqcA11 THR 73 HG23 0.04 -0.00 0.06 -0.04 1.22 1.28