============================================================================= 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 -22.837 8.790 3.568 -99.200 -91.000 PHE 4 1.000 -14.280 4.471 1.695 -99.200 -91.000 TYR 9 0.840 -3.989 7.526 9.362 -99.200 -91.000 TYR 22 0.840 -3.955 7.947 -2.271 -99.200 -91.000 PHE 27 1.000 1.525 -4.013 3.580 -99.200 -91.000 TYR 28 0.840 -1.715 2.568 1.601 -99.200 -91.000 HIS 31 0.900 -7.079 -4.130 13.125 -99.200 -91.000 HIS 45 0.900 8.589 -0.465 -5.544 -99.200 -91.000 TYR 46 0.840 6.514 -2.163 0.872 -99.200 -91.000 TYR 49 0.840 0.053 -14.052 -6.183 -99.200 -91.000 TRP 55 1.040 14.575 -8.077 -5.243 -99.200 -91.000 TRP6 55 1.020 16.410 -6.944 -4.198 -99.200 -91.000 HIS 69 0.900 14.189 7.170 -5.376 -99.200 -91.000 TRP 71 1.040 5.882 9.765 0.952 -99.200 -91.000 TRP6 71 1.020 6.426 7.539 1.654 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dqcA7 TYR 1 HA -0.04 -0.02 0.20 -0.75 4.56 3.95 1dqcA7 TYR 1 HB2 -0.05 0.07 -0.05 -0.04 3.06 3.00 1dqcA7 TYR 1 HB3 -0.04 -0.03 0.04 -0.04 2.98 2.91 1dqcA7 TYR 1 HD2 -0.06 0.13 -0.28 -0.04 7.15 6.90 1dqcA7 TYR 1 HE2 -0.08 -0.00 -0.06 -0.04 6.85 6.66 1dqcA7 LEU 2 H -1.37 0.13 0.04 -0.55 8.37 6.62 1dqcA7 LEU 2 HA -0.46 -0.07 0.41 -0.75 4.35 3.48 1dqcA7 LEU 2 HB2 -0.16 0.10 -0.69 -0.04 1.64 0.84 1dqcA7 LEU 2 HB3 -0.13 -0.16 0.06 -0.04 1.64 1.37 1dqcA7 LEU 2 HG -0.27 0.05 0.06 -0.04 1.64 1.44 1dqcA7 LEU 2 HD13 -0.06 0.01 -0.01 -0.04 0.93 0.82 1dqcA7 LEU 2 HD23 -0.29 -0.05 0.10 -0.04 0.89 0.61 1dqcA7 ALA 3 H -0.53 0.07 0.14 -0.55 8.40 7.54 1dqcA7 ALA 3 HA -0.01 0.17 0.49 -0.75 4.34 4.24 1dqcA7 ALA 3 HB3 -0.22 0.00 0.08 -0.04 1.41 1.22 1dqcA7 PHE 4 H -0.68 -0.11 -0.07 -0.55 8.34 6.93 1dqcA7 PHE 4 HA -0.01 0.20 0.55 -0.75 4.62 4.60 1dqcA7 PHE 4 HB2 -0.04 -0.23 0.21 -0.04 3.15 3.05 1dqcA7 PHE 4 HB3 -0.04 0.10 0.11 -0.04 3.06 3.19 1dqcA7 PHE 4 HD2 -0.02 0.04 -0.06 -0.04 7.28 7.20 1dqcA7 PHE 4 HE2 -0.01 0.01 -0.00 -0.04 7.38 7.34 1dqcA7 PHE 4 HZ -0.00 0.00 -0.01 -0.04 7.32 7.27 1dqcA7 ARG 5 H 0.11 -0.01 0.02 -0.55 8.46 8.03 1dqcA7 ARG 5 HA 0.02 -0.04 0.28 -0.75 4.34 3.85 1dqcA7 ARG 5 HB2 0.02 0.22 -0.16 -0.04 1.90 1.94 1dqcA7 ARG 5 HB3 0.04 0.25 -0.20 -0.04 1.80 1.85 1dqcA7 ARG 5 HG2 0.02 0.01 0.05 -0.04 1.67 1.72 1dqcA7 ARG 5 HG3 0.02 -0.03 0.20 -0.04 1.67 1.83 1dqcA7 ARG 5 HD2 0.01 -0.08 -0.00 -0.04 3.22 3.10 1dqcA7 ARG 5 HD3 0.00 0.07 0.04 -0.04 3.22 3.30 1dqcA7 CYS 6 H 0.05 -0.20 -0.25 -0.55 8.50 7.55 1dqcA7 CYS 6 HA 0.04 0.22 0.84 -0.75 4.58 4.92 1dqcA7 CYS 6 HB2 0.05 -0.02 -0.19 -0.04 2.97 2.77 1dqcA7 CYS 6 HB3 0.01 -0.07 -0.33 -0.04 2.97 2.54 1dqcA7 GLY 7 H -0.06 -0.06 0.07 -0.55 8.43 7.82 1dqcA7 GLY 7 HA2 -0.21 0.05 0.28 -0.51 4.01 3.62 1dqcA7 GLY 7 HA3 -0.36 0.21 0.79 -0.51 4.01 4.14 1dqcA7 ARG 8 H -0.64 0.23 0.14 -0.55 8.46 7.63 1dqcA7 ARG 8 HA -0.45 0.06 0.36 -0.75 4.34 3.56 1dqcA7 ARG 8 HB2 -0.44 0.01 0.12 -0.04 1.90 1.55 1dqcA7 ARG 8 HB3 -0.67 0.03 0.11 -0.04 1.80 1.23 1dqcA7 ARG 8 HG2 -0.26 0.07 -0.13 -0.04 1.67 1.31 1dqcA7 ARG 8 HG3 -0.57 -0.05 0.13 -0.04 1.67 1.13 1dqcA7 ARG 8 HD2 -0.24 0.03 0.02 -0.04 3.22 2.98 1dqcA7 ARG 8 HD3 -0.21 0.03 -0.02 -0.04 3.22 2.98 1dqcA7 TYR 9 H -0.67 0.11 -0.87 -0.55 8.29 6.30 1dqcA7 TYR 9 HA -0.21 0.09 0.61 -0.75 4.56 4.29 1dqcA7 TYR 9 HB2 -0.08 0.23 -0.01 -0.04 3.06 3.16 1dqcA7 TYR 9 HB3 -0.09 -0.17 0.26 -0.04 2.98 2.94 1dqcA7 TYR 9 HD2 -0.13 0.15 -0.12 -0.04 7.15 7.01 1dqcA7 TYR 9 HE2 -0.08 0.02 -0.01 -0.04 6.85 6.74 1dqcA7 SER 10 H -0.19 0.28 -0.78 -0.55 8.46 7.22 1dqcA7 SER 10 HA -0.08 0.04 0.27 -0.75 4.49 3.96 1dqcA7 SER 10 HB2 -0.03 0.03 0.11 -0.04 3.95 4.02 1dqcA7 SER 10 HB3 -0.00 0.33 -0.30 -0.04 3.93 3.91 1dqcA7 PRO 11 HA -0.23 0.10 0.41 -0.51 4.44 4.21 1dqcA7 PRO 11 HB2 0.16 0.02 0.05 -0.04 2.28 2.47 1dqcA7 PRO 11 HB3 -0.03 -0.03 0.07 -0.04 2.02 2.00 1dqcA7 PRO 11 HG2 0.01 0.00 -0.21 -0.04 2.03 1.79 1dqcA7 PRO 11 HG3 -0.62 0.09 -0.02 -0.04 2.03 1.44 1dqcA7 PRO 11 HD2 -0.16 0.09 -0.37 -0.04 3.68 3.19 1dqcA7 PRO 11 HD3 -0.27 0.21 -0.34 -0.04 3.65 3.21 1dqcA7 CYS 12 H -0.15 -0.00 -0.88 -0.55 8.50 6.92 1dqcA7 CYS 12 HA -0.09 0.24 0.76 -0.75 4.58 4.73 1dqcA7 CYS 12 HB2 -0.05 -0.08 -0.14 -0.04 2.97 2.66 1dqcA7 CYS 12 HB3 -0.04 0.02 -0.00 -0.04 2.97 2.91 1dqcA7 LEU 13 H -0.03 0.09 0.08 -0.55 8.37 7.96 1dqcA7 LEU 13 HA 0.02 0.21 0.61 -0.75 4.35 4.44 1dqcA7 LEU 13 HB2 0.01 -0.04 -0.14 -0.04 1.64 1.42 1dqcA7 LEU 13 HB3 0.05 0.01 0.11 -0.04 1.64 1.77 1dqcA7 LEU 13 HG -0.06 0.19 -0.32 -0.04 1.64 1.41 1dqcA7 LEU 13 HD13 0.20 -0.02 -0.04 -0.04 0.93 1.02 1dqcA7 LEU 13 HD23 0.27 -0.00 0.09 -0.04 0.89 1.21 1dqcA7 ASP 14 H -0.01 -0.05 0.08 -0.55 8.40 7.87 1dqcA7 ASP 14 HA 0.00 0.13 0.55 -0.75 4.63 4.55 1dqcA7 ASP 14 HB2 0.01 -0.12 -0.30 -0.04 2.71 2.25 1dqcA7 ASP 14 HB3 0.01 0.09 0.16 -0.04 2.70 2.92 1dqcA7 ASP 15 H -0.02 0.01 -0.02 -0.55 8.40 7.83 1dqcA7 ASP 15 HA -0.01 -0.14 -0.09 -0.75 4.63 3.64 1dqcA7 ASP 15 HB2 -0.03 -0.02 0.08 -0.04 2.71 2.70 1dqcA7 ASP 15 HB3 -0.06 -0.08 -0.14 -0.04 2.70 2.38 1dqcA7 GLY 16 H 0.05 0.28 0.11 -0.55 8.43 8.32 1dqcA7 GLY 16 HA2 0.05 -0.02 0.44 -0.51 4.01 3.97 1dqcA7 GLY 16 HA3 0.03 0.19 0.66 -0.51 4.01 4.38 1dqcA7 PRO 17 HA -0.01 -0.01 0.66 -0.51 4.44 4.57 1dqcA7 PRO 17 HB2 0.46 0.05 0.06 -0.04 2.28 2.80 1dqcA7 PRO 17 HB3 0.37 0.01 0.16 -0.04 2.02 2.52 1dqcA7 PRO 17 HG2 0.12 0.04 0.14 -0.04 2.03 2.29 1dqcA7 PRO 17 HG3 0.13 0.05 0.12 -0.04 2.03 2.29 1dqcA7 PRO 17 HD2 0.06 0.12 0.27 -0.04 3.68 4.09 1dqcA7 PRO 17 HD3 0.08 0.09 0.23 -0.04 3.65 4.02 1dqcA7 ASN 18 H -0.34 0.72 0.35 -0.55 8.53 8.71 1dqcA7 ASN 18 HA 0.03 0.15 0.70 -0.75 4.76 4.88 1dqcA7 ASN 18 HB2 -0.07 -0.04 -0.22 -0.04 2.88 2.52 1dqcA7 ASN 18 HB3 -0.06 0.02 0.04 -0.04 2.79 2.75 1dqcA7 ASN 18 HD21 -0.02 -0.05 -0.27 -0.04 7.03 6.64 1dqcA7 ASN 18 HD22 -0.00 -0.00 -0.12 -0.04 7.74 7.57 1dqcA7 VAL 19 H -0.04 0.15 0.14 -0.55 8.24 7.93 1dqcA7 VAL 19 HA -0.02 0.07 0.63 -0.75 4.13 4.06 1dqcA7 VAL 19 HB 0.00 -0.07 0.11 -0.04 2.12 2.12 1dqcA7 VAL 19 HG13 -0.07 0.01 0.05 -0.04 0.97 0.91 1dqcA7 VAL 19 HG23 -0.10 0.06 0.01 -0.04 0.95 0.87 1dqcA7 ASN 20 H -0.29 0.13 0.17 -0.55 8.53 7.99 1dqcA7 ASN 20 HA -2.32 0.07 0.50 -0.75 4.76 2.25 1dqcA7 ASN 20 HB2 -0.69 -0.12 -0.03 -0.04 2.88 1.99 1dqcA7 ASN 20 HB3 -0.59 0.08 0.14 -0.04 2.79 2.39 1dqcA7 ASN 20 HD21 -0.24 0.22 -0.70 -0.04 7.03 6.26 1dqcA7 ASN 20 HD22 -0.13 -0.06 -0.13 -0.04 7.74 7.37 1dqcA7 LEU 21 H -0.86 0.14 0.18 -0.55 8.37 7.28 1dqcA7 LEU 21 HA -0.24 0.23 0.75 -0.75 4.35 4.33 1dqcA7 LEU 21 HB2 0.30 -0.01 0.13 -0.04 1.64 2.02 1dqcA7 LEU 21 HB3 -0.11 -0.00 0.09 -0.04 1.64 1.59 1dqcA7 LEU 21 HG 0.00 0.05 0.01 -0.04 1.64 1.66 1dqcA7 LEU 21 HD13 -0.13 0.02 -0.06 -0.04 0.93 0.72 1dqcA7 LEU 21 HD23 -0.19 -0.03 -0.23 -0.04 0.89 0.40 1dqcA7 TYR 22 H 0.08 0.07 0.02 -0.55 8.29 7.91 1dqcA7 TYR 22 HA -0.10 0.08 0.87 -0.75 4.56 4.65 1dqcA7 TYR 22 HB2 0.00 0.03 0.09 -0.04 3.06 3.14 1dqcA7 TYR 22 HB3 -0.13 0.03 0.19 -0.04 2.98 3.03 1dqcA7 TYR 22 HD2 -0.01 -0.09 -0.06 -0.04 7.15 6.96 1dqcA7 TYR 22 HE2 -0.03 0.03 -0.02 -0.04 6.85 6.79 1dqcA7 SER 23 H -0.19 0.27 -0.28 -0.55 8.46 7.71 1dqcA7 SER 23 HA -0.15 0.00 0.34 -0.75 4.49 3.93 1dqcA7 SER 23 HB2 -0.27 -0.06 -0.67 -0.04 3.95 2.90 1dqcA7 SER 23 HB3 -0.26 0.13 -0.16 -0.04 3.93 3.61 1dqcA7 CYS 24 H 0.19 -0.03 0.05 -0.55 8.50 8.16 1dqcA7 CYS 24 HA -0.11 0.24 0.89 -0.75 4.58 4.85 1dqcA7 CYS 24 HB2 0.09 0.10 -0.15 -0.04 2.97 2.97 1dqcA7 CYS 24 HB3 0.25 -0.08 -0.08 -0.04 2.97 3.02 1dqcA7 CYS 25 H 0.42 -0.04 0.07 -0.55 8.50 8.40 1dqcA7 CYS 25 HA 0.56 0.24 0.50 -0.75 4.58 5.12 1dqcA7 CYS 25 HB2 0.35 -0.16 0.15 -0.04 2.97 3.27 1dqcA7 CYS 25 HB3 0.38 0.09 0.09 -0.04 2.97 3.49 1dqcA7 SER 26 H 0.02 0.01 -1.01 -0.55 8.46 6.93 1dqcA7 SER 26 HA -0.24 0.35 0.48 -0.75 4.49 4.33 1dqcA7 SER 26 HB2 0.07 0.05 -0.16 -0.04 3.95 3.86 1dqcA7 SER 26 HB3 0.29 0.12 -0.25 -0.04 3.93 4.04 1dqcA7 PHE 27 H -1.03 0.35 0.02 -0.55 8.34 7.13 1dqcA7 PHE 27 HA -0.40 -0.04 0.49 -0.75 4.62 3.92 1dqcA7 PHE 27 HB2 -0.16 -0.04 0.07 -0.04 3.15 2.98 1dqcA7 PHE 27 HB3 -0.75 0.00 -0.01 -0.04 3.06 2.27 1dqcA7 PHE 27 HD2 -0.05 -0.14 -0.11 -0.04 7.28 6.94 1dqcA7 PHE 27 HE2 0.03 -0.05 -0.10 -0.04 7.38 7.22 1dqcA7 PHE 27 HZ 0.03 -0.05 -0.06 -0.04 7.32 7.20 1dqcA7 TYR 28 H -0.55 0.24 -0.07 -0.55 8.29 7.36 1dqcA7 TYR 28 HA -0.41 0.17 0.54 -0.75 4.56 4.11 1dqcA7 TYR 28 HB2 -0.35 0.07 -0.34 -0.04 3.06 2.39 1dqcA7 TYR 28 HB3 -0.29 -0.00 -0.30 -0.04 2.98 2.35 1dqcA7 TYR 28 HD2 -0.20 0.15 -0.59 -0.04 7.15 6.48 1dqcA7 TYR 28 HE2 -0.12 0.08 -0.05 -0.04 6.85 6.71 1dqcA7 ASN 29 H -0.25 0.18 -0.21 -0.55 8.53 7.71 1dqcA7 ASN 29 HA -0.23 0.07 0.88 -0.75 4.76 4.73 1dqcA7 ASN 29 HB2 0.14 0.04 -0.03 -0.04 2.88 2.99 1dqcA7 ASN 29 HB3 -0.03 -0.12 0.29 -0.04 2.79 2.90 1dqcA7 ASN 29 HD21 0.17 -0.01 -0.01 -0.04 7.03 7.14 1dqcA7 ASN 29 HD22 0.09 -0.01 -0.08 -0.04 7.74 7.70 1dqcA7 CYS 30 H -0.08 0.42 -0.00 -0.55 8.50 8.29 1dqcA7 CYS 30 HA -0.03 0.18 0.48 -0.75 4.58 4.45 1dqcA7 CYS 30 HB2 -0.01 0.05 -0.41 -0.04 2.97 2.55 1dqcA7 CYS 30 HB3 -0.03 -0.19 -0.13 -0.04 2.97 2.58 1dqcA7 HIS 31 H 0.04 0.31 0.04 -0.55 8.41 8.26 1dqcA7 HIS 31 HA -0.01 0.01 0.64 -0.75 4.63 4.52 1dqcA7 HIS 31 HB2 -0.01 0.13 -0.22 -0.04 3.26 3.12 1dqcA7 HIS 31 HB3 -0.03 0.05 0.11 -0.04 3.20 3.29 1dqcA7 HIS 31 HD2 -0.02 -0.04 0.08 -0.04 6.97 6.94 1dqcA7 HIS 31 HE1 -0.00 0.01 -0.01 -0.04 7.75 7.70 1dqcA7 LYS 32 H -0.13 0.11 0.04 -0.55 8.42 7.88 1dqcA7 LYS 32 HA -0.11 0.05 0.38 -0.75 4.32 3.89 1dqcA7 LYS 32 HB2 -0.48 -0.03 -0.63 -0.04 1.87 0.69 1dqcA7 LYS 32 HB3 -0.10 -0.01 0.35 -0.04 1.79 1.99 1dqcA7 LYS 32 HG2 -0.11 0.02 0.00 -0.04 1.46 1.33 1dqcA7 LYS 32 HG3 -0.08 0.04 0.03 -0.04 1.46 1.40 1dqcA7 LYS 32 HD2 -0.11 0.03 -0.01 -0.04 1.69 1.56 1dqcA7 LYS 32 HD3 -0.21 -0.08 -0.01 -0.04 1.68 1.34 1dqcA7 LYS 32 HE2 -0.62 -0.03 -0.11 -0.04 2.99 2.18 1dqcA7 LYS 32 HE3 -0.16 0.02 -0.03 -0.04 2.99 2.78 1dqcA7 CYS 33 H -0.01 0.46 0.35 -0.55 8.50 8.75 1dqcA7 CYS 33 HA 0.01 0.11 0.64 -0.75 4.58 4.58 1dqcA7 CYS 33 HB2 0.01 -0.04 -0.26 -0.04 2.97 2.64 1dqcA7 CYS 33 HB3 0.03 -0.02 0.01 -0.04 2.97 2.95 1dqcA7 LEU 34 H 0.05 0.13 0.11 -0.55 8.37 8.11 1dqcA7 LEU 34 HA 0.06 0.13 1.04 -0.75 4.35 4.83 1dqcA7 LEU 34 HB2 0.10 0.01 0.17 -0.04 1.64 1.88 1dqcA7 LEU 34 HB3 0.02 -0.04 -0.00 -0.04 1.64 1.58 1dqcA7 LEU 34 HG -0.12 -0.04 0.04 -0.04 1.64 1.47 1dqcA7 LEU 34 HD13 0.02 -0.01 -0.18 -0.04 0.93 0.72 1dqcA7 LEU 34 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 1dqcA7 ALA 35 H 0.04 0.05 0.17 -0.55 8.40 8.11 1dqcA7 ALA 35 HA -0.10 0.43 0.76 -0.75 4.34 4.68 1dqcA7 ALA 35 HB3 -0.25 -0.03 -0.11 -0.04 1.41 0.98 1dqcA7 ARG 36 H -0.07 0.57 0.10 -0.55 8.46 8.51 1dqcA7 ARG 36 HA -0.07 0.05 0.52 -0.75 4.34 4.08 1dqcA7 ARG 36 HB2 -0.03 0.06 0.12 -0.04 1.90 2.01 1dqcA7 ARG 36 HB3 0.02 0.01 -0.07 -0.04 1.80 1.72 1dqcA7 ARG 36 HG2 -0.04 0.00 -0.05 -0.04 1.67 1.55 1dqcA7 ARG 36 HG3 -0.07 0.01 -0.01 -0.04 1.67 1.56 1dqcA7 ARG 36 HD2 -0.10 -0.02 -0.11 -0.04 3.22 2.95 1dqcA7 ARG 36 HD3 -0.08 0.04 -0.08 -0.04 3.22 3.07 1dqcA7 LEU 37 H -0.03 0.14 0.15 -0.55 8.37 8.09 1dqcA7 LEU 37 HA 0.05 0.41 0.54 -0.75 4.35 4.60 1dqcA7 LEU 37 HB2 0.04 -0.06 0.15 -0.04 1.64 1.73 1dqcA7 LEU 37 HB3 0.07 -0.01 -0.09 -0.04 1.64 1.57 1dqcA7 LEU 37 HG -0.18 0.01 -0.13 -0.04 1.64 1.30 1dqcA7 LEU 37 HD13 -0.05 -0.01 0.00 -0.04 0.93 0.83 1dqcA7 LEU 37 HD23 0.06 0.01 -0.19 -0.04 0.89 0.73 1dqcA7 GLU 38 H 0.45 0.29 0.06 -0.55 8.60 8.86 1dqcA7 GLU 38 HA 0.15 0.08 0.67 -0.75 4.29 4.43 1dqcA7 GLU 38 HB2 0.21 -0.05 0.01 -0.04 2.09 2.23 1dqcA7 GLU 38 HB3 0.05 0.07 -0.02 -0.04 1.99 2.05 1dqcA7 GLU 38 HG2 0.42 0.11 -0.22 -0.04 2.34 2.61 1dqcA7 GLU 38 HG3 0.24 0.00 -0.08 -0.04 2.34 2.46 1dqcA7 ASN 39 H 0.13 0.09 0.12 -0.55 8.53 8.32 1dqcA7 ASN 39 HA 0.36 0.25 0.65 -0.75 4.76 5.26 1dqcA7 ASN 39 HB2 0.10 -0.01 0.09 -0.04 2.88 3.01 1dqcA7 ASN 39 HB3 0.12 -0.04 0.18 -0.04 2.79 3.01 1dqcA7 ASN 39 HD21 0.10 -0.02 0.04 -0.04 7.03 7.11 1dqcA7 ASN 39 HD22 0.13 0.02 -0.03 -0.04 7.74 7.82 1dqcA7 CYS 40 H 0.12 0.11 0.16 -0.55 8.50 8.35 1dqcA7 CYS 40 HA -0.14 0.25 0.79 -0.75 4.58 4.73 1dqcA7 CYS 40 HB2 -0.16 -0.01 0.07 -0.04 2.97 2.82 1dqcA7 CYS 40 HB3 -0.30 -0.18 0.03 -0.04 2.97 2.48 1dqcA7 PRO 41 HA -0.07 0.15 0.42 -0.51 4.44 4.43 1dqcA7 PRO 41 HB2 -0.11 0.05 0.07 -0.04 2.28 2.24 1dqcA7 PRO 41 HB3 -0.10 0.06 0.10 -0.04 2.02 2.04 1dqcA7 PRO 41 HG2 -0.26 0.03 -0.02 -0.04 2.03 1.73 1dqcA7 PRO 41 HG3 -0.18 0.07 0.05 -0.04 2.03 1.93 1dqcA7 PRO 41 HD2 -0.29 0.04 0.15 -0.04 3.68 3.54 1dqcA7 PRO 41 HD3 -0.18 0.20 0.17 -0.04 3.65 3.80 1dqcA7 LYS 42 H -0.15 -0.10 -0.70 -0.55 8.42 6.91 1dqcA7 LYS 42 HA -0.06 0.10 0.33 -0.75 4.32 3.93 1dqcA7 LYS 42 HB2 -0.06 -0.01 0.09 -0.04 1.87 1.84 1dqcA7 LYS 42 HB3 -0.07 0.31 0.20 -0.04 1.79 2.19 1dqcA7 LYS 42 HG2 -0.24 -0.21 -0.64 -0.04 1.46 0.33 1dqcA7 LYS 42 HG3 -0.37 -0.04 -0.04 -0.04 1.46 0.96 1dqcA7 LYS 42 HD2 -0.07 -0.00 -0.05 -0.04 1.69 1.53 1dqcA7 LYS 42 HD3 -0.09 0.10 -0.10 -0.04 1.68 1.55 1dqcA7 LYS 42 HE2 -0.37 -0.05 -0.09 -0.04 2.99 2.45 1dqcA7 LYS 42 HE3 -0.63 -0.03 -0.05 -0.04 2.99 2.24 1dqcA7 GLY 43 H -0.05 0.22 0.06 -0.55 8.43 8.12 1dqcA7 GLY 43 HA2 -0.02 0.05 0.33 -0.51 4.01 3.86 1dqcA7 GLY 43 HA3 -0.05 0.03 0.32 -0.51 4.01 3.81 1dqcA7 LEU 44 H -0.20 -0.27 -0.83 -0.55 8.37 6.52 1dqcA7 LEU 44 HA -0.28 0.06 0.48 -0.75 4.35 3.86 1dqcA7 LEU 44 HB2 -0.39 -0.19 -0.03 -0.04 1.64 0.98 1dqcA7 LEU 44 HB3 -0.48 0.01 -0.09 -0.04 1.64 1.04 1dqcA7 LEU 44 HG -0.75 0.19 -0.06 -0.04 1.64 0.98 1dqcA7 LEU 44 HD13 -0.77 -0.01 -0.08 -0.04 0.93 0.03 1dqcA7 LEU 44 HD23 -1.14 -0.02 -0.27 -0.04 0.89 -0.58 1dqcA7 HIS 45 H -0.13 0.26 0.04 -0.55 8.41 8.03 1dqcA7 HIS 45 HA -0.02 0.21 0.56 -0.75 4.63 4.63 1dqcA7 HIS 45 HB2 -0.01 0.21 -0.03 -0.04 3.26 3.39 1dqcA7 HIS 45 HB3 0.04 -0.04 0.07 -0.04 3.20 3.23 1dqcA7 HIS 45 HD2 0.12 0.13 -0.26 -0.04 6.97 6.92 1dqcA7 HIS 45 HE1 0.08 0.06 0.09 -0.04 7.75 7.92 1dqcA7 TYR 46 H 0.31 0.17 0.13 -0.55 8.29 8.35 1dqcA7 TYR 46 HA -0.04 0.24 1.01 -0.75 4.56 5.01 1dqcA7 TYR 46 HB2 0.08 -0.09 -0.02 -0.04 3.06 2.98 1dqcA7 TYR 46 HB3 -0.01 0.10 -0.15 -0.04 2.98 2.88 1dqcA7 TYR 46 HD2 -0.15 0.04 -0.14 -0.04 7.15 6.85 1dqcA7 TYR 46 HE2 0.04 0.05 -0.35 -0.04 6.85 6.55 1dqcA7 ASN 47 H 0.05 1.00 0.17 -0.55 8.53 9.21 1dqcA7 ASN 47 HA 0.10 0.19 0.84 -0.75 4.76 5.14 1dqcA7 ASN 47 HB2 0.06 0.05 -0.17 -0.04 2.88 2.77 1dqcA7 ASN 47 HB3 0.05 -0.05 0.02 -0.04 2.79 2.77 1dqcA7 ASN 47 HD21 0.10 0.10 0.07 -0.04 7.03 7.26 1dqcA7 ASN 47 HD22 0.13 0.07 -0.01 -0.04 7.74 7.88 1dqcA7 ALA 48 H 0.10 0.30 0.13 -0.55 8.40 8.38 1dqcA7 ALA 48 HA 0.14 0.11 0.31 -0.75 4.34 4.15 1dqcA7 ALA 48 HB3 0.07 0.03 0.08 -0.04 1.41 1.56 1dqcA7 TYR 49 H 0.20 0.10 -0.15 -0.55 8.29 7.90 1dqcA7 TYR 49 HA 0.03 0.11 0.38 -0.75 4.56 4.33 1dqcA7 TYR 49 HB2 0.02 0.01 0.09 -0.04 3.06 3.14 1dqcA7 TYR 49 HB3 0.03 -0.03 0.00 -0.04 2.98 2.94 1dqcA7 TYR 49 HD2 0.02 -0.00 -0.01 -0.04 7.15 7.12 1dqcA7 TYR 49 HE2 0.02 -0.00 0.00 -0.04 6.85 6.82 1dqcA7 LEU 50 H 0.04 0.16 -0.91 -0.55 8.37 7.11 1dqcA7 LEU 50 HA -0.23 0.20 0.74 -0.75 4.35 4.30 1dqcA7 LEU 50 HB2 -0.02 -0.04 -0.06 -0.04 1.64 1.48 1dqcA7 LEU 50 HB3 -0.08 0.00 0.08 -0.04 1.64 1.60 1dqcA7 LEU 50 HG -0.21 -0.12 -0.76 -0.04 1.64 0.51 1dqcA7 LEU 50 HD13 0.07 -0.01 -0.09 -0.04 0.93 0.86 1dqcA7 LEU 50 HD23 -0.33 0.05 0.02 -0.04 0.89 0.60 1dqcA7 LYS 51 H 0.04 0.20 -0.06 -0.55 8.42 8.04 1dqcA7 LYS 51 HA 0.15 -0.03 0.25 -0.75 4.32 3.94 1dqcA7 LYS 51 HB2 0.14 -0.04 0.10 -0.04 1.87 2.03 1dqcA7 LYS 51 HB3 0.04 0.02 -0.16 -0.04 1.79 1.65 1dqcA7 LYS 51 HG2 -0.03 0.37 -0.12 -0.04 1.46 1.64 1dqcA7 LYS 51 HG3 0.01 -0.09 0.12 -0.04 1.46 1.46 1dqcA7 LYS 51 HD2 0.02 -0.00 -0.07 -0.04 1.69 1.59 1dqcA7 LYS 51 HD3 -0.03 0.01 -0.17 -0.04 1.68 1.45 1dqcA7 LYS 51 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1dqcA7 LYS 51 HE3 0.02 -0.03 0.02 -0.04 2.99 2.96 1dqcA7 VAL 52 H -0.02 0.09 -0.56 -0.55 8.24 7.20 1dqcA7 VAL 52 HA -0.16 0.15 0.80 -0.75 4.13 4.16 1dqcA7 VAL 52 HB -0.11 -0.14 0.16 -0.04 2.12 1.98 1dqcA7 VAL 52 HG13 -0.07 0.05 -0.21 -0.04 0.97 0.69 1dqcA7 VAL 52 HG23 -0.06 -0.00 -0.12 -0.04 0.95 0.73 1dqcA7 CYS 53 H -0.19 0.09 0.13 -0.55 8.50 7.99 1dqcA7 CYS 53 HA -0.40 0.22 0.74 -0.75 4.58 4.38 1dqcA7 CYS 53 HB2 -0.29 -0.05 0.10 -0.04 2.97 2.69 1dqcA7 CYS 53 HB3 -0.45 -0.10 0.05 -0.04 2.97 2.43 1dqcA7 ASP 54 H -0.33 0.61 0.12 -0.55 8.40 8.25 1dqcA7 ASP 54 HA -0.25 0.01 0.40 -0.75 4.63 4.04 1dqcA7 ASP 54 HB2 -0.04 0.21 -0.72 -0.04 2.71 2.12 1dqcA7 ASP 54 HB3 0.03 -0.10 -0.23 -0.04 2.70 2.36 1dqcA7 TRP 55 H -0.32 0.16 0.11 -0.55 7.97 7.37 1dqcA7 TRP 55 HA -0.07 0.11 0.43 -0.75 4.62 4.34 1dqcA7 TRP 55 HB2 -0.02 -0.01 0.02 -0.04 3.23 3.19 1dqcA7 TRP 55 HB3 -0.04 0.03 0.12 -0.04 3.23 3.30 1dqcA7 TRP 55 HD1 -0.02 0.01 0.05 -0.04 7.22 7.22 1dqcA7 TRP 55 HE1 -0.02 0.04 0.01 -0.04 10.20 10.19 1dqcA7 TRP 55 HE3 -0.06 0.01 0.07 -0.04 7.59 7.57 1dqcA7 TRP 55 HZ2 -0.03 0.02 -0.00 -0.04 7.44 7.39 1dqcA7 TRP 55 HZ3 -0.04 0.04 0.00 -0.04 7.13 7.09 1dqcA7 TRP 55 HH2 -0.03 0.02 -0.01 -0.04 7.19 7.14 1dqcA7 PRO 56 HA 0.00 0.05 0.53 -0.51 4.44 4.51 1dqcA7 PRO 56 HB2 -0.09 0.07 0.06 -0.04 2.28 2.28 1dqcA7 PRO 56 HB3 -0.68 0.05 0.16 -0.04 2.02 1.51 1dqcA7 PRO 56 HG2 0.04 0.06 0.06 -0.04 2.03 2.14 1dqcA7 PRO 56 HG3 -0.05 0.11 0.11 -0.04 2.03 2.16 1dqcA7 PRO 56 HD2 0.37 0.10 0.26 -0.04 3.68 4.36 1dqcA7 PRO 56 HD3 0.06 0.20 0.27 -0.04 3.65 4.15 1dqcA7 SER 57 H 0.17 0.05 -0.42 -0.55 8.46 7.72 1dqcA7 SER 57 HA 0.07 0.18 0.52 -0.75 4.49 4.50 1dqcA7 SER 57 HB2 0.05 -0.07 0.05 -0.04 3.95 3.93 1dqcA7 SER 57 HB3 0.03 0.04 0.03 -0.04 3.93 3.99 1dqcA7 LYS 58 H 0.15 0.08 -0.85 -0.55 8.42 7.25 1dqcA7 LYS 58 HA 0.09 0.19 0.65 -0.75 4.32 4.49 1dqcA7 LYS 58 HB2 0.18 -0.14 -0.26 -0.04 1.87 1.60 1dqcA7 LYS 58 HB3 0.13 0.01 -0.10 -0.04 1.79 1.79 1dqcA7 LYS 58 HG2 0.08 0.08 0.06 -0.04 1.46 1.64 1dqcA7 LYS 58 HG3 0.10 -0.02 -0.14 -0.04 1.46 1.35 1dqcA7 LYS 58 HD2 0.09 -0.00 -0.04 -0.04 1.69 1.69 1dqcA7 LYS 58 HD3 0.13 -0.05 -0.07 -0.04 1.68 1.64 1dqcA7 LYS 58 HE2 0.10 -0.01 -0.14 -0.04 2.99 2.90 1dqcA7 LYS 58 HE3 0.07 0.04 -0.04 -0.04 2.99 3.01 1dqcA7 ALA 59 H 0.15 0.30 -0.05 -0.55 8.40 8.25 1dqcA7 ALA 59 HA 0.10 -0.03 0.27 -0.75 4.34 3.92 1dqcA7 ALA 59 HB3 0.14 0.04 -0.17 -0.04 1.41 1.38 1dqcA7 GLY 60 H 0.28 -0.02 -0.05 -0.55 8.43 8.09 1dqcA7 GLY 60 HA2 0.15 -0.06 0.40 -0.51 4.01 3.98 1dqcA7 GLY 60 HA3 0.08 0.14 0.32 -0.51 4.01 4.04 1dqcA7 CYS 61 H -0.07 0.09 0.17 -0.55 8.50 8.14 1dqcA7 CYS 61 HA -0.07 0.18 0.91 -0.75 4.58 4.85 1dqcA7 CYS 61 HB2 -0.15 0.14 0.17 -0.04 2.97 3.09 1dqcA7 CYS 61 HB3 -0.24 -0.06 0.11 -0.04 2.97 2.74 1dqcA7 THR 62 H -0.07 0.18 0.11 -0.55 8.28 7.95 1dqcA7 THR 62 HA -0.05 0.16 0.62 -0.75 4.39 4.37 1dqcA7 THR 62 HB -0.07 -0.01 0.19 -0.04 4.32 4.40 1dqcA7 THR 62 HG23 -0.03 0.00 0.03 -0.04 1.22 1.18 1dqcA7 SER 63 H -0.11 0.19 -0.66 -0.55 8.46 7.34 1dqcA7 SER 63 HA -0.23 0.19 0.82 -0.75 4.49 4.51 1dqcA7 SER 63 HB2 -0.21 -0.27 -0.71 -0.04 3.95 2.72 1dqcA7 SER 63 HB3 -0.23 0.17 -0.21 -0.04 3.93 3.62 1dqcA7 VAL 64 H -0.39 0.42 0.29 -0.55 8.24 8.01 1dqcA7 VAL 64 HA -0.12 0.04 0.30 -0.75 4.13 3.60 1dqcA7 VAL 64 HB -0.10 -0.02 0.07 -0.04 2.12 2.03 1dqcA7 VAL 64 HG13 -0.32 0.02 0.11 -0.04 0.97 0.73 1dqcA7 VAL 64 HG23 -0.34 0.06 0.10 -0.04 0.95 0.73 1dqcA7 ASN 65 H -0.12 -0.04 -0.82 -0.55 8.53 7.01 1dqcA7 ASN 65 HA 0.06 0.14 0.72 -0.75 4.76 4.92 1dqcA7 ASN 65 HB2 0.03 0.09 -0.15 -0.04 2.88 2.81 1dqcA7 ASN 65 HB3 -0.04 -0.09 -0.55 -0.04 2.79 2.06 1dqcA7 ASN 65 HD21 0.20 0.12 0.04 -0.04 7.03 7.35 1dqcA7 ASN 65 HD22 0.38 0.03 -0.12 -0.04 7.74 7.99 1dqcA7 LYS 66 H 0.10 0.21 0.01 -0.55 8.42 8.18 1dqcA7 LYS 66 HA 0.09 0.16 0.75 -0.75 4.32 4.57 1dqcA7 LYS 66 HB2 0.08 -0.01 0.07 -0.04 1.87 1.97 1dqcA7 LYS 66 HB3 0.08 -0.01 0.15 -0.04 1.79 1.98 1dqcA7 LYS 66 HG2 0.01 0.24 -0.77 -0.04 1.46 0.89 1dqcA7 LYS 66 HG3 0.02 0.05 -0.31 -0.04 1.46 1.18 1dqcA7 LYS 66 HD2 0.03 -0.08 -0.04 -0.04 1.69 1.56 1dqcA7 LYS 66 HD3 0.02 0.06 0.02 -0.04 1.68 1.74 1dqcA7 LYS 66 HE2 -0.03 -0.05 -0.08 -0.04 2.99 2.79 1dqcA7 LYS 66 HE3 -0.03 0.27 -0.26 -0.04 2.99 2.92 1dqcA7 GLU 67 H 0.22 0.11 -0.29 -0.55 8.60 8.10 1dqcA7 GLU 67 HA 0.28 0.24 0.82 -0.75 4.29 4.87 1dqcA7 GLU 67 HB2 0.18 -0.03 -0.06 -0.04 2.09 2.15 1dqcA7 GLU 67 HB3 0.21 -0.07 0.05 -0.04 1.99 2.15 1dqcA7 GLU 67 HG2 0.24 -0.02 0.05 -0.04 2.34 2.57 1dqcA7 GLU 67 HG3 0.15 0.13 -0.13 -0.04 2.34 2.44 1dqcA7 CYS 68 H 0.17 0.26 -0.10 -0.55 8.50 8.28 1dqcA7 CYS 68 HA 0.24 -0.10 0.28 -0.75 4.58 4.25 1dqcA7 CYS 68 HB2 0.19 -0.01 -0.00 -0.04 2.97 3.11 1dqcA7 CYS 68 HB3 -0.16 0.01 0.06 -0.04 2.97 2.84 1dqcA7 HIS 69 H -0.41 -0.02 -0.51 -0.55 8.41 6.92 1dqcA7 HIS 69 HA -0.04 0.02 0.32 -0.75 4.63 4.18 1dqcA7 HIS 69 HB2 0.00 -0.07 0.05 -0.04 3.26 3.21 1dqcA7 HIS 69 HB3 -0.02 0.04 0.03 -0.04 3.20 3.21 1dqcA7 HIS 69 HD2 0.00 0.03 0.01 -0.04 6.97 6.98 1dqcA7 HIS 69 HE1 0.04 0.04 0.03 -0.04 7.75 7.82 1dqcA7 LEU 70 H 0.11 0.15 -0.19 -0.55 8.37 7.89 1dqcA7 LEU 70 HA -0.38 0.13 0.62 -0.75 4.35 3.95 1dqcA7 LEU 70 HB2 -0.07 -0.07 0.08 -0.04 1.64 1.54 1dqcA7 LEU 70 HB3 -0.11 0.14 0.05 -0.04 1.64 1.68 1dqcA7 LEU 70 HG 0.05 -0.14 -0.47 -0.04 1.64 1.04 1dqcA7 LEU 70 HD13 0.04 0.00 0.10 -0.04 0.93 1.03 1dqcA7 LEU 70 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.82 1dqcA7 TRP 71 H -0.68 0.25 0.01 -0.55 7.97 7.00 1dqcA7 TRP 71 HA 0.06 0.13 0.56 -0.75 4.62 4.61 1dqcA7 TRP 71 HB2 0.06 0.00 0.11 -0.04 3.23 3.37 1dqcA7 TRP 71 HB3 0.07 -0.07 -0.02 -0.04 3.23 3.17 1dqcA7 TRP 71 HD1 0.05 -0.19 -1.06 -0.04 7.22 5.98 1dqcA7 TRP 71 HE1 0.05 0.14 -0.21 -0.04 10.20 10.14 1dqcA7 TRP 71 HE3 0.07 -0.18 -0.07 -0.04 7.59 7.37 1dqcA7 TRP 71 HZ2 0.05 0.05 -0.06 -0.04 7.44 7.43 1dqcA7 TRP 71 HZ3 0.07 -0.17 -0.12 -0.04 7.13 6.88 1dqcA7 TRP 71 HH2 0.06 0.06 -0.12 -0.04 7.19 7.15 1dqcA7 LYS 72 H -0.07 0.04 -0.70 -0.55 8.42 7.14 1dqcA7 LYS 72 HA 0.06 0.03 0.30 -0.75 4.32 3.96 1dqcA7 LYS 72 HB2 0.12 0.01 -0.35 -0.04 1.87 1.60 1dqcA7 LYS 72 HB3 0.18 0.04 0.26 -0.04 1.79 2.23 1dqcA7 LYS 72 HG2 0.07 -0.01 0.01 -0.04 1.46 1.48 1dqcA7 LYS 72 HG3 0.07 -0.00 -0.03 -0.04 1.46 1.46 1dqcA7 LYS 72 HD2 0.09 -0.01 -0.06 -0.04 1.69 1.67 1dqcA7 LYS 72 HD3 0.13 0.07 -0.46 -0.04 1.68 1.38 1dqcA7 LYS 72 HE2 0.05 -0.01 -0.04 -0.04 2.99 2.96 1dqcA7 LYS 72 HE3 0.05 -0.01 -0.05 -0.04 2.99 2.95 1dqcA7 THR 73 H 0.36 0.70 0.32 -0.55 8.28 9.11 1dqcA7 THR 73 HA 0.28 0.22 0.69 -0.75 4.39 4.82 1dqcA7 THR 73 HB 0.08 -0.01 0.07 -0.04 4.32 4.42 1dqcA7 THR 73 HG23 0.09 0.00 -0.08 -0.04 1.22 1.19