============================================================================= 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 -19.054 11.062 6.065 -99.200 -91.000 PHE 4 1.000 -12.332 6.660 5.900 -99.200 -91.000 TYR 9 0.840 -2.279 6.647 8.454 -99.200 -91.000 TYR 22 0.840 -4.656 6.518 -2.897 -99.200 -91.000 PHE 27 1.000 1.079 -3.826 3.056 -99.200 -91.000 TYR 28 0.840 -2.706 2.464 1.516 -99.200 -91.000 HIS 31 0.900 -6.442 -5.231 13.717 -99.200 -91.000 HIS 45 0.900 9.757 0.409 -4.977 -99.200 -91.000 TYR 46 0.840 3.454 -1.124 -3.771 -99.200 -91.000 TYR 49 0.840 1.936 -12.440 -7.820 -99.200 -91.000 TRP 55 1.040 14.998 -8.136 -4.730 -99.200 -91.000 TRP6 55 1.020 16.766 -6.747 -3.899 -99.200 -91.000 HIS 69 0.900 12.606 8.941 -3.354 -99.200 -91.000 TRP 71 1.040 4.405 10.848 2.682 -99.200 -91.000 TRP6 71 1.020 2.262 10.251 1.789 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dqcA24 TYR 1 HA -0.07 -0.04 0.17 -0.75 4.56 3.87 1dqcA24 TYR 1 HB2 -0.03 0.02 0.03 -0.04 3.06 3.04 1dqcA24 TYR 1 HB3 -0.02 -0.01 -0.01 -0.04 2.98 2.90 1dqcA24 TYR 1 HD2 -0.03 0.02 -0.08 -0.04 7.15 7.03 1dqcA24 TYR 1 HE2 -0.01 0.03 -0.07 -0.04 6.85 6.76 1dqcA24 LEU 2 H -1.21 0.19 0.01 -0.55 8.37 6.81 1dqcA24 LEU 2 HA -0.81 0.17 0.81 -0.75 4.35 3.76 1dqcA24 LEU 2 HB2 -0.47 0.08 -0.05 -0.04 1.64 1.15 1dqcA24 LEU 2 HB3 -0.74 -0.26 0.16 -0.04 1.64 0.76 1dqcA24 LEU 2 HG -1.01 -0.05 0.11 -0.04 1.64 0.65 1dqcA24 LEU 2 HD13 -0.23 0.01 -0.24 -0.04 0.93 0.44 1dqcA24 LEU 2 HD23 -0.37 -0.03 -0.10 -0.04 0.89 0.35 1dqcA24 ALA 3 H -0.45 0.25 0.09 -0.55 8.40 7.74 1dqcA24 ALA 3 HA -0.15 0.12 0.46 -0.75 4.34 4.02 1dqcA24 ALA 3 HB3 0.23 0.03 0.09 -0.04 1.41 1.72 1dqcA24 PHE 4 H -1.06 -0.22 -0.48 -0.55 8.34 6.02 1dqcA24 PHE 4 HA -0.06 0.30 0.89 -0.75 4.62 4.99 1dqcA24 PHE 4 HB2 -0.06 0.01 0.09 -0.04 3.15 3.15 1dqcA24 PHE 4 HB3 -0.05 0.15 -0.03 -0.04 3.06 3.09 1dqcA24 PHE 4 HD2 -0.07 -0.07 -0.07 -0.04 7.28 7.02 1dqcA24 PHE 4 HE2 -0.09 -0.01 0.03 -0.04 7.38 7.27 1dqcA24 PHE 4 HZ -0.10 0.06 -0.02 -0.04 7.32 7.23 1dqcA24 ARG 5 H -1.00 -0.14 -0.05 -0.55 8.46 6.71 1dqcA24 ARG 5 HA -0.35 0.01 0.30 -0.75 4.34 3.55 1dqcA24 ARG 5 HB2 -0.17 -0.01 -0.03 -0.04 1.90 1.65 1dqcA24 ARG 5 HB3 -0.12 0.19 -0.71 -0.04 1.80 1.12 1dqcA24 ARG 5 HG2 -0.09 -0.05 0.10 -0.04 1.67 1.58 1dqcA24 ARG 5 HG3 -0.07 -0.04 -0.02 -0.04 1.67 1.50 1dqcA24 ARG 5 HD2 -0.02 0.31 0.04 -0.04 3.22 3.51 1dqcA24 ARG 5 HD3 -0.02 -0.05 -0.75 -0.04 3.22 2.36 1dqcA24 CYS 6 H 0.20 -0.02 -0.95 -0.55 8.50 7.18 1dqcA24 CYS 6 HA 0.06 0.10 0.45 -0.75 4.58 4.43 1dqcA24 CYS 6 HB2 0.36 -0.10 -0.01 -0.04 2.97 3.18 1dqcA24 CYS 6 HB3 0.17 0.09 -0.25 -0.04 2.97 2.94 1dqcA24 GLY 7 H 0.51 -0.04 -0.16 -0.55 8.43 8.20 1dqcA24 GLY 7 HA2 0.21 0.05 0.21 -0.51 4.01 3.97 1dqcA24 GLY 7 HA3 0.14 0.18 0.61 -0.51 4.01 4.44 1dqcA24 ARG 8 H -0.04 0.19 0.12 -0.55 8.46 8.17 1dqcA24 ARG 8 HA -0.33 0.04 0.31 -0.75 4.34 3.61 1dqcA24 ARG 8 HB2 -0.25 0.02 0.13 -0.04 1.90 1.76 1dqcA24 ARG 8 HB3 -0.48 0.00 0.11 -0.04 1.80 1.39 1dqcA24 ARG 8 HG2 -0.82 0.04 -0.23 -0.04 1.67 0.61 1dqcA24 ARG 8 HG3 -0.36 -0.02 0.03 -0.04 1.67 1.27 1dqcA24 ARG 8 HD2 -0.13 -0.00 0.02 -0.04 3.22 3.06 1dqcA24 ARG 8 HD3 -0.04 0.00 -0.04 -0.04 3.22 3.10 1dqcA24 TYR 9 H 0.10 0.07 -0.97 -0.55 8.29 6.93 1dqcA24 TYR 9 HA -0.11 0.24 0.58 -0.75 4.56 4.52 1dqcA24 TYR 9 HB2 -0.03 0.12 0.02 -0.04 3.06 3.14 1dqcA24 TYR 9 HB3 -0.03 -0.16 0.15 -0.04 2.98 2.89 1dqcA24 TYR 9 HD2 -0.03 0.21 0.00 -0.04 7.15 7.29 1dqcA24 TYR 9 HE2 -0.05 -0.03 0.02 -0.04 6.85 6.74 1dqcA24 SER 10 H -0.28 0.28 -0.79 -0.55 8.46 7.12 1dqcA24 SER 10 HA -0.14 0.06 0.56 -0.75 4.49 4.22 1dqcA24 SER 10 HB2 0.04 0.22 -0.03 -0.04 3.95 4.13 1dqcA24 SER 10 HB3 -0.15 0.07 -0.07 -0.04 3.93 3.74 1dqcA24 PRO 11 HA -0.35 0.09 0.43 -0.51 4.44 4.10 1dqcA24 PRO 11 HB2 -0.17 0.04 0.07 -0.04 2.28 2.18 1dqcA24 PRO 11 HB3 -0.62 -0.00 0.11 -0.04 2.02 1.47 1dqcA24 PRO 11 HG2 -0.21 -0.00 -0.10 -0.04 2.03 1.67 1dqcA24 PRO 11 HG3 -1.66 0.06 0.04 -0.04 2.03 0.42 1dqcA24 PRO 11 HD2 -0.23 0.04 -0.14 -0.04 3.68 3.30 1dqcA24 PRO 11 HD3 -0.53 0.32 0.13 -0.04 3.65 3.53 1dqcA24 CYS 12 H -0.18 0.01 -0.71 -0.55 8.50 7.07 1dqcA24 CYS 12 HA -0.05 0.22 0.79 -0.75 4.58 4.79 1dqcA24 CYS 12 HB2 -0.03 -0.08 -0.18 -0.04 2.97 2.64 1dqcA24 CYS 12 HB3 0.00 -0.02 -0.07 -0.04 2.97 2.84 1dqcA24 LEU 13 H -0.03 0.09 0.11 -0.55 8.37 8.00 1dqcA24 LEU 13 HA -0.05 0.26 0.83 -0.75 4.35 4.63 1dqcA24 LEU 13 HB2 -0.03 -0.03 -0.02 -0.04 1.64 1.52 1dqcA24 LEU 13 HB3 -0.01 0.02 0.00 -0.04 1.64 1.61 1dqcA24 LEU 13 HG -0.02 -0.02 -0.06 -0.04 1.64 1.50 1dqcA24 LEU 13 HD13 -0.00 0.00 0.07 -0.04 0.93 0.96 1dqcA24 LEU 13 HD23 -0.11 -0.01 -0.33 -0.04 0.89 0.39 1dqcA24 ASP 14 H -0.01 -0.05 0.06 -0.55 8.40 7.85 1dqcA24 ASP 14 HA -0.01 0.21 0.78 -0.75 4.63 4.86 1dqcA24 ASP 14 HB2 -0.00 -0.04 -0.17 -0.04 2.71 2.45 1dqcA24 ASP 14 HB3 0.00 0.09 0.06 -0.04 2.70 2.81 1dqcA24 ASP 15 H -0.01 -0.03 -0.23 -0.55 8.40 7.58 1dqcA24 ASP 15 HA 0.01 -0.09 -0.08 -0.75 4.63 3.72 1dqcA24 ASP 15 HB2 -0.00 0.29 0.19 -0.04 2.71 3.15 1dqcA24 ASP 15 HB3 -0.02 -0.05 0.08 -0.04 2.70 2.67 1dqcA24 GLY 16 H 0.09 0.73 0.17 -0.55 8.43 8.87 1dqcA24 GLY 16 HA2 0.09 0.01 0.39 -0.51 4.01 3.99 1dqcA24 GLY 16 HA3 0.07 0.21 0.81 -0.51 4.01 4.58 1dqcA24 PRO 17 HA 0.41 0.12 0.75 -0.51 4.44 5.21 1dqcA24 PRO 17 HB2 0.08 0.01 0.08 -0.04 2.28 2.41 1dqcA24 PRO 17 HB3 0.41 -0.01 0.15 -0.04 2.02 2.54 1dqcA24 PRO 17 HG2 0.03 0.01 0.20 -0.04 2.03 2.23 1dqcA24 PRO 17 HG3 0.07 0.06 0.15 -0.04 2.03 2.27 1dqcA24 PRO 17 HD2 0.07 0.11 0.23 -0.04 3.68 4.06 1dqcA24 PRO 17 HD3 0.11 0.10 0.21 -0.04 3.65 4.03 1dqcA24 ASN 18 H 0.36 0.45 0.35 -0.55 8.53 9.16 1dqcA24 ASN 18 HA 0.14 0.15 0.93 -0.75 4.76 5.23 1dqcA24 ASN 18 HB2 0.18 -0.04 -0.00 -0.04 2.88 2.97 1dqcA24 ASN 18 HB3 0.19 0.09 -0.02 -0.04 2.79 3.01 1dqcA24 ASN 18 HD21 0.08 0.01 -0.27 -0.04 7.03 6.81 1dqcA24 ASN 18 HD22 0.05 -0.01 -0.17 -0.04 7.74 7.58 1dqcA24 VAL 19 H 0.14 0.13 0.16 -0.55 8.24 8.12 1dqcA24 VAL 19 HA 0.24 -0.02 0.39 -0.75 4.13 3.99 1dqcA24 VAL 19 HB 0.08 0.02 0.18 -0.04 2.12 2.35 1dqcA24 VAL 19 HG13 0.13 -0.00 -0.03 -0.04 0.97 1.02 1dqcA24 VAL 19 HG23 0.18 -0.01 0.00 -0.04 0.95 1.08 1dqcA24 ASN 20 H 0.26 0.16 0.22 -0.55 8.53 8.63 1dqcA24 ASN 20 HA 0.44 0.21 0.94 -0.75 4.76 5.59 1dqcA24 ASN 20 HB2 -1.02 -0.03 0.01 -0.04 2.88 1.80 1dqcA24 ASN 20 HB3 -1.25 -0.05 -0.09 -0.04 2.79 1.36 1dqcA24 ASN 20 HD21 -0.33 -0.25 -0.01 -0.04 7.03 6.39 1dqcA24 ASN 20 HD22 -0.65 0.15 -0.08 -0.04 7.74 7.11 1dqcA24 LEU 21 H 0.56 0.24 0.10 -0.55 8.37 8.72 1dqcA24 LEU 21 HA -0.09 0.12 0.80 -0.75 4.35 4.43 1dqcA24 LEU 21 HB2 -0.43 0.03 0.10 -0.04 1.64 1.30 1dqcA24 LEU 21 HB3 -0.33 0.03 0.20 -0.04 1.64 1.50 1dqcA24 LEU 21 HG 0.01 0.04 -0.00 -0.04 1.64 1.65 1dqcA24 LEU 21 HD13 0.04 0.03 -0.26 -0.04 0.93 0.70 1dqcA24 LEU 21 HD23 0.26 -0.02 -0.13 -0.04 0.89 0.96 1dqcA24 TYR 22 H 0.22 0.06 -0.46 -0.55 8.29 7.57 1dqcA24 TYR 22 HA -0.01 0.22 0.81 -0.75 4.56 4.83 1dqcA24 TYR 22 HB2 0.26 -0.00 0.02 -0.04 3.06 3.29 1dqcA24 TYR 22 HB3 0.15 0.00 0.16 -0.04 2.98 3.25 1dqcA24 TYR 22 HD2 0.20 -0.07 -0.02 -0.04 7.15 7.22 1dqcA24 TYR 22 HE2 0.09 0.00 -0.00 -0.04 6.85 6.89 1dqcA24 SER 23 H -0.15 0.29 0.08 -0.55 8.46 8.14 1dqcA24 SER 23 HA -0.32 -0.01 0.46 -0.75 4.49 3.87 1dqcA24 SER 23 HB2 -0.10 0.05 -0.63 -0.04 3.95 3.23 1dqcA24 SER 23 HB3 -0.30 0.25 -0.09 -0.04 3.93 3.75 1dqcA24 CYS 24 H -0.31 0.07 0.09 -0.55 8.50 7.81 1dqcA24 CYS 24 HA -0.67 0.21 0.90 -0.75 4.58 4.27 1dqcA24 CYS 24 HB2 -0.22 0.21 -0.59 -0.04 2.97 2.33 1dqcA24 CYS 24 HB3 -0.10 0.02 -0.11 -0.04 2.97 2.75 1dqcA24 CYS 25 H -0.13 0.14 0.05 -0.55 8.50 8.01 1dqcA24 CYS 25 HA 0.22 0.06 0.54 -0.75 4.58 4.64 1dqcA24 CYS 25 HB2 -0.07 -0.00 0.14 -0.04 2.97 2.99 1dqcA24 CYS 25 HB3 -0.03 0.08 0.18 -0.04 2.97 3.16 1dqcA24 SER 26 H -0.31 0.12 -0.97 -0.55 8.46 6.75 1dqcA24 SER 26 HA 0.04 0.45 0.59 -0.75 4.49 4.81 1dqcA24 SER 26 HB2 -0.10 -0.07 -0.18 -0.04 3.95 3.56 1dqcA24 SER 26 HB3 -0.03 0.02 -0.35 -0.04 3.93 3.54 1dqcA24 PHE 27 H 0.15 0.26 0.10 -0.55 8.34 8.30 1dqcA24 PHE 27 HA -0.28 0.16 0.79 -0.75 4.62 4.54 1dqcA24 PHE 27 HB2 0.16 -0.03 0.03 -0.04 3.15 3.26 1dqcA24 PHE 27 HB3 0.24 -0.06 -0.07 -0.04 3.06 3.13 1dqcA24 PHE 27 HD2 0.08 0.09 -0.04 -0.04 7.28 7.37 1dqcA24 PHE 27 HE2 0.06 -0.03 -0.05 -0.04 7.38 7.32 1dqcA24 PHE 27 HZ 0.05 0.01 -0.09 -0.04 7.32 7.25 1dqcA24 TYR 28 H 0.29 0.45 0.11 -0.55 8.29 8.60 1dqcA24 TYR 28 HA -0.26 0.15 0.68 -0.75 4.56 4.37 1dqcA24 TYR 28 HB2 0.11 0.30 0.13 -0.04 3.06 3.57 1dqcA24 TYR 28 HB3 -0.02 -0.07 -0.10 -0.04 2.98 2.76 1dqcA24 TYR 28 HD2 -0.01 0.22 -0.07 -0.04 7.15 7.26 1dqcA24 TYR 28 HE2 0.07 -0.12 0.00 -0.04 6.85 6.76 1dqcA24 ASN 29 H -0.11 0.32 -0.22 -0.55 8.53 7.98 1dqcA24 ASN 29 HA 0.19 0.11 0.82 -0.75 4.76 5.12 1dqcA24 ASN 29 HB2 -0.18 -0.04 -0.04 -0.04 2.88 2.57 1dqcA24 ASN 29 HB3 -0.09 0.24 0.25 -0.04 2.79 3.15 1dqcA24 ASN 29 HD21 0.24 0.01 -0.00 -0.04 7.03 7.23 1dqcA24 ASN 29 HD22 0.12 -0.01 -0.06 -0.04 7.74 7.75 1dqcA24 CYS 30 H 0.13 0.35 -0.17 -0.55 8.50 8.26 1dqcA24 CYS 30 HA 0.06 0.12 0.26 -0.75 4.58 4.26 1dqcA24 CYS 30 HB2 0.05 0.10 -0.08 -0.04 2.97 3.00 1dqcA24 CYS 30 HB3 0.01 -0.03 -0.23 -0.04 2.97 2.68 1dqcA24 HIS 31 H 0.11 0.29 -0.18 -0.55 8.41 8.09 1dqcA24 HIS 31 HA 0.02 0.06 0.70 -0.75 4.63 4.66 1dqcA24 HIS 31 HB2 0.03 0.08 -0.15 -0.04 3.26 3.18 1dqcA24 HIS 31 HB3 0.02 0.13 0.18 -0.04 3.20 3.49 1dqcA24 HIS 31 HD2 0.01 -0.05 0.03 -0.04 6.97 6.92 1dqcA24 HIS 31 HE1 0.01 0.01 -0.02 -0.04 7.75 7.71 1dqcA24 LYS 32 H -0.18 0.17 -0.06 -0.55 8.42 7.79 1dqcA24 LYS 32 HA -0.14 0.06 0.34 -0.75 4.32 3.83 1dqcA24 LYS 32 HB2 -0.49 -0.06 -0.47 -0.04 1.87 0.81 1dqcA24 LYS 32 HB3 -0.07 0.04 0.36 -0.04 1.79 2.09 1dqcA24 LYS 32 HG2 -0.09 0.01 0.07 -0.04 1.46 1.40 1dqcA24 LYS 32 HG3 -0.12 -0.01 -0.01 -0.04 1.46 1.28 1dqcA24 LYS 32 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1dqcA24 LYS 32 HD3 -0.02 0.00 -0.07 -0.04 1.68 1.55 1dqcA24 LYS 32 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1dqcA24 LYS 32 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1dqcA24 CYS 33 H 0.01 0.63 -0.24 -0.55 8.50 8.35 1dqcA24 CYS 33 HA 0.01 0.06 0.38 -0.75 4.58 4.27 1dqcA24 CYS 33 HB2 0.02 0.20 -0.20 -0.04 2.97 2.95 1dqcA24 CYS 33 HB3 0.03 -0.04 -0.08 -0.04 2.97 2.83 1dqcA24 LEU 34 H 0.06 0.16 0.23 -0.55 8.37 8.28 1dqcA24 LEU 34 HA 0.06 0.15 0.67 -0.75 4.35 4.47 1dqcA24 LEU 34 HB2 0.06 -0.01 0.25 -0.04 1.64 1.90 1dqcA24 LEU 34 HB3 0.05 -0.02 0.17 -0.04 1.64 1.80 1dqcA24 LEU 34 HG -0.02 0.02 0.02 -0.04 1.64 1.62 1dqcA24 LEU 34 HD13 -0.04 -0.01 0.02 -0.04 0.93 0.87 1dqcA24 LEU 34 HD23 -0.09 0.01 -0.03 -0.04 0.89 0.73 1dqcA24 ALA 35 H 0.14 0.61 0.35 -0.55 8.40 8.96 1dqcA24 ALA 35 HA 0.07 0.39 0.63 -0.75 4.34 4.68 1dqcA24 ALA 35 HB3 -0.02 -0.00 -0.32 -0.04 1.41 1.03 1dqcA24 ARG 36 H 0.06 0.42 0.10 -0.55 8.46 8.50 1dqcA24 ARG 36 HA 0.20 0.04 0.51 -0.75 4.34 4.33 1dqcA24 ARG 36 HB2 0.02 0.06 0.12 -0.04 1.90 2.06 1dqcA24 ARG 36 HB3 0.00 -0.01 -0.04 -0.04 1.80 1.71 1dqcA24 ARG 36 HG2 -0.00 0.00 -0.01 -0.04 1.67 1.61 1dqcA24 ARG 36 HG3 0.04 0.02 -0.01 -0.04 1.67 1.68 1dqcA24 ARG 36 HD2 -0.03 0.00 -0.02 -0.04 3.22 3.13 1dqcA24 ARG 36 HD3 0.04 -0.05 -0.20 -0.04 3.22 2.97 1dqcA24 LEU 37 H 0.16 0.12 0.14 -0.55 8.37 8.25 1dqcA24 LEU 37 HA -0.19 0.37 0.62 -0.75 4.35 4.40 1dqcA24 LEU 37 HB2 0.11 -0.06 0.14 -0.04 1.64 1.78 1dqcA24 LEU 37 HB3 -0.00 -0.04 -0.14 -0.04 1.64 1.42 1dqcA24 LEU 37 HG 0.24 0.03 -0.14 -0.04 1.64 1.73 1dqcA24 LEU 37 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 1dqcA24 LEU 37 HD23 -0.08 -0.03 -0.26 -0.04 0.89 0.47 1dqcA24 GLU 38 H -0.56 0.25 0.09 -0.55 8.60 7.84 1dqcA24 GLU 38 HA 0.00 0.11 0.52 -0.75 4.29 4.16 1dqcA24 GLU 38 HB2 0.33 -0.11 0.12 -0.04 2.09 2.39 1dqcA24 GLU 38 HB3 0.21 0.02 -0.02 -0.04 1.99 2.16 1dqcA24 GLU 38 HG2 -0.74 0.06 -0.04 -0.04 2.34 1.58 1dqcA24 GLU 38 HG3 0.32 0.03 -0.06 -0.04 2.34 2.59 1dqcA24 ASN 39 H 0.04 0.22 0.16 -0.55 8.53 8.40 1dqcA24 ASN 39 HA 0.04 0.34 0.70 -0.75 4.76 5.08 1dqcA24 ASN 39 HB2 0.03 -0.00 0.24 -0.04 2.88 3.11 1dqcA24 ASN 39 HB3 0.03 -0.02 0.27 -0.04 2.79 3.04 1dqcA24 ASN 39 HD21 0.08 -0.01 0.05 -0.04 7.03 7.10 1dqcA24 ASN 39 HD22 0.05 -0.02 0.09 -0.04 7.74 7.82 1dqcA24 CYS 40 H 0.12 0.29 -0.73 -0.55 8.50 7.63 1dqcA24 CYS 40 HA 0.06 -0.02 0.14 -0.75 4.58 4.01 1dqcA24 CYS 40 HB2 0.02 0.17 -0.56 -0.04 2.97 2.56 1dqcA24 CYS 40 HB3 -0.03 -0.19 -0.11 -0.04 2.97 2.60 1dqcA24 PRO 41 HA -0.02 0.10 0.32 -0.51 4.44 4.33 1dqcA24 PRO 41 HB2 -0.08 0.08 0.11 -0.04 2.28 2.35 1dqcA24 PRO 41 HB3 -0.04 0.02 0.04 -0.04 2.02 1.99 1dqcA24 PRO 41 HG2 -0.16 0.03 -0.20 -0.04 2.03 1.66 1dqcA24 PRO 41 HG3 -0.10 0.06 -0.05 -0.04 2.03 1.89 1dqcA24 PRO 41 HD2 -0.07 0.05 -0.09 -0.04 3.68 3.53 1dqcA24 PRO 41 HD3 -0.02 0.09 0.00 -0.04 3.65 3.67 1dqcA24 LYS 42 H -0.02 0.88 -0.30 -0.55 8.42 8.43 1dqcA24 LYS 42 HA -0.02 0.03 0.35 -0.75 4.32 3.92 1dqcA24 LYS 42 HB2 -0.02 0.04 -0.35 -0.04 1.87 1.50 1dqcA24 LYS 42 HB3 -0.02 -0.02 0.14 -0.04 1.79 1.85 1dqcA24 LYS 42 HG2 -0.00 0.12 0.12 -0.04 1.46 1.66 1dqcA24 LYS 42 HG3 -0.00 -0.03 -0.01 -0.04 1.46 1.37 1dqcA24 LYS 42 HD2 0.00 -0.01 0.05 -0.04 1.69 1.70 1dqcA24 LYS 42 HD3 0.01 -0.01 0.05 -0.04 1.68 1.68 1dqcA24 LYS 42 HE2 0.01 -0.02 0.02 -0.04 2.99 2.95 1dqcA24 LYS 42 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 1dqcA24 GLY 43 H -0.08 0.05 -0.02 -0.55 8.43 7.84 1dqcA24 GLY 43 HA2 -0.06 -0.04 0.24 -0.51 4.01 3.64 1dqcA24 GLY 43 HA3 -0.11 0.25 0.79 -0.51 4.01 4.43 1dqcA24 LEU 44 H -0.13 0.01 -0.06 -0.55 8.37 7.64 1dqcA24 LEU 44 HA -0.23 0.14 0.64 -0.75 4.35 4.14 1dqcA24 LEU 44 HB2 -0.18 -0.06 -0.28 -0.04 1.64 1.07 1dqcA24 LEU 44 HB3 -0.21 0.04 -0.39 -0.04 1.64 1.05 1dqcA24 LEU 44 HG -0.57 0.12 -0.88 -0.04 1.64 0.27 1dqcA24 LEU 44 HD13 -0.38 0.01 -0.20 -0.04 0.93 0.32 1dqcA24 LEU 44 HD23 -1.27 -0.00 -0.26 -0.04 0.89 -0.68 1dqcA24 HIS 45 H 0.06 0.71 0.06 -0.55 8.41 8.70 1dqcA24 HIS 45 HA 0.09 0.09 0.77 -0.75 4.63 4.82 1dqcA24 HIS 45 HB2 0.09 -0.06 -0.15 -0.04 3.26 3.11 1dqcA24 HIS 45 HB3 0.15 0.07 -0.06 -0.04 3.20 3.32 1dqcA24 HIS 45 HD2 0.04 0.08 -0.42 -0.04 6.97 6.62 1dqcA24 HIS 45 HE1 0.01 0.08 -0.16 -0.04 7.75 7.64 1dqcA24 TYR 46 H 0.51 0.25 0.14 -0.55 8.29 8.64 1dqcA24 TYR 46 HA 0.04 0.01 0.39 -0.75 4.56 4.24 1dqcA24 TYR 46 HB2 0.13 -0.02 -0.07 -0.04 3.06 3.06 1dqcA24 TYR 46 HB3 0.11 -0.01 -0.11 -0.04 2.98 2.93 1dqcA24 TYR 46 HD2 0.04 -0.11 0.01 -0.04 7.15 7.05 1dqcA24 TYR 46 HE2 -0.10 -0.10 0.13 -0.04 6.85 6.74 1dqcA24 ASN 47 H -0.14 1.13 0.44 -0.55 8.53 9.42 1dqcA24 ASN 47 HA -0.33 0.21 0.96 -0.75 4.76 4.84 1dqcA24 ASN 47 HB2 -0.09 -0.07 -0.30 -0.04 2.88 2.38 1dqcA24 ASN 47 HB3 -0.10 -0.17 -0.05 -0.04 2.79 2.43 1dqcA24 ASN 47 HD21 0.07 -0.07 -0.15 -0.04 7.03 6.84 1dqcA24 ASN 47 HD22 0.09 0.18 -0.12 -0.04 7.74 7.84 1dqcA24 ALA 48 H -0.46 0.30 0.07 -0.55 8.40 7.76 1dqcA24 ALA 48 HA -0.16 0.09 0.40 -0.75 4.34 3.92 1dqcA24 ALA 48 HB3 -0.09 0.02 0.13 -0.04 1.41 1.42 1dqcA24 TYR 49 H -0.02 0.02 -0.61 -0.55 8.29 7.13 1dqcA24 TYR 49 HA -0.07 0.15 0.52 -0.75 4.56 4.40 1dqcA24 TYR 49 HB2 -0.08 0.01 0.04 -0.04 3.06 2.99 1dqcA24 TYR 49 HB3 -0.09 -0.01 -0.02 -0.04 2.98 2.82 1dqcA24 TYR 49 HD2 -0.04 0.00 0.00 -0.04 7.15 7.07 1dqcA24 TYR 49 HE2 -0.02 -0.00 0.00 -0.04 6.85 6.79 1dqcA24 LEU 50 H -0.13 0.31 -0.31 -0.55 8.37 7.70 1dqcA24 LEU 50 HA -0.29 0.24 0.74 -0.75 4.35 4.29 1dqcA24 LEU 50 HB2 -0.13 -0.06 -0.07 -0.04 1.64 1.34 1dqcA24 LEU 50 HB3 -0.15 0.02 0.09 -0.04 1.64 1.56 1dqcA24 LEU 50 HG -0.29 -0.11 -0.70 -0.04 1.64 0.49 1dqcA24 LEU 50 HD13 -0.01 -0.00 -0.10 -0.04 0.93 0.78 1dqcA24 LEU 50 HD23 -0.37 0.06 0.03 -0.04 0.89 0.57 1dqcA24 LYS 51 H -0.18 0.13 -0.15 -0.55 8.42 7.67 1dqcA24 LYS 51 HA -0.29 0.00 0.27 -0.75 4.32 3.54 1dqcA24 LYS 51 HB2 -0.13 0.24 -0.31 -0.04 1.87 1.62 1dqcA24 LYS 51 HB3 -0.13 -0.04 0.18 -0.04 1.79 1.76 1dqcA24 LYS 51 HG2 -0.07 0.11 0.04 -0.04 1.46 1.50 1dqcA24 LYS 51 HG3 -0.11 -0.03 -0.15 -0.04 1.46 1.12 1dqcA24 LYS 51 HD2 -0.05 -0.00 -0.05 -0.04 1.69 1.55 1dqcA24 LYS 51 HD3 -0.09 0.00 -0.18 -0.04 1.68 1.37 1dqcA24 LYS 51 HE2 -0.05 0.01 -0.02 -0.04 2.99 2.89 1dqcA24 LYS 51 HE3 -0.02 0.02 0.04 -0.04 2.99 2.99 1dqcA24 VAL 52 H -0.24 0.05 -0.67 -0.55 8.24 6.83 1dqcA24 VAL 52 HA -0.25 0.18 0.73 -0.75 4.13 4.04 1dqcA24 VAL 52 HB -0.09 -0.10 0.15 -0.04 2.12 2.05 1dqcA24 VAL 52 HG13 -0.11 0.12 -0.31 -0.04 0.97 0.63 1dqcA24 VAL 52 HG23 -0.11 -0.01 -0.13 -0.04 0.95 0.66 1dqcA24 CYS 53 H -0.07 0.26 0.11 -0.55 8.50 8.25 1dqcA24 CYS 53 HA -0.01 -0.02 0.93 -0.75 4.58 4.72 1dqcA24 CYS 53 HB2 0.07 -0.03 -0.26 -0.04 2.97 2.71 1dqcA24 CYS 53 HB3 -0.02 0.00 -0.04 -0.04 2.97 2.87 1dqcA24 ASP 54 H 0.01 1.05 0.21 -0.55 8.40 9.11 1dqcA24 ASP 54 HA -0.12 0.16 0.79 -0.75 4.63 4.70 1dqcA24 ASP 54 HB2 -0.00 -0.05 -0.32 -0.04 2.71 2.30 1dqcA24 ASP 54 HB3 0.05 0.05 -0.18 -0.04 2.70 2.58 1dqcA24 TRP 55 H 0.06 0.13 0.12 -0.55 7.97 7.73 1dqcA24 TRP 55 HA 0.03 0.16 0.41 -0.75 4.62 4.46 1dqcA24 TRP 55 HB2 0.02 -0.02 0.07 -0.04 3.23 3.26 1dqcA24 TRP 55 HB3 0.03 -0.07 0.11 -0.04 3.23 3.25 1dqcA24 TRP 55 HD1 0.01 -0.01 0.05 -0.04 7.22 7.24 1dqcA24 TRP 55 HE1 0.01 0.03 0.02 -0.04 10.20 10.21 1dqcA24 TRP 55 HE3 0.01 -0.03 0.13 -0.04 7.59 7.66 1dqcA24 TRP 55 HZ2 0.01 0.00 0.01 -0.04 7.44 7.42 1dqcA24 TRP 55 HZ3 0.00 0.02 0.06 -0.04 7.13 7.17 1dqcA24 TRP 55 HH2 0.00 0.01 0.03 -0.04 7.19 7.19 1dqcA24 PRO 56 HA 0.45 0.16 0.48 -0.51 4.44 5.02 1dqcA24 PRO 56 HB2 0.25 0.09 -0.02 -0.04 2.28 2.56 1dqcA24 PRO 56 HB3 0.29 0.05 0.05 -0.04 2.02 2.37 1dqcA24 PRO 56 HG2 0.21 0.03 0.09 -0.04 2.03 2.33 1dqcA24 PRO 56 HG3 0.24 0.11 0.06 -0.04 2.03 2.40 1dqcA24 PRO 56 HD2 0.70 0.09 0.25 -0.04 3.68 4.68 1dqcA24 PRO 56 HD3 0.49 0.24 0.21 -0.04 3.65 4.55 1dqcA24 SER 57 H 0.22 0.15 -0.08 -0.55 8.46 8.20 1dqcA24 SER 57 HA 0.06 0.20 0.58 -0.75 4.49 4.59 1dqcA24 SER 57 HB2 0.01 0.06 0.13 -0.04 3.95 4.10 1dqcA24 SER 57 HB3 0.04 0.01 0.06 -0.04 3.93 3.99 1dqcA24 LYS 58 H 0.17 0.08 -0.82 -0.55 8.42 7.30 1dqcA24 LYS 58 HA 0.05 0.25 0.80 -0.75 4.32 4.66 1dqcA24 LYS 58 HB2 0.23 -0.03 -0.10 -0.04 1.87 1.94 1dqcA24 LYS 58 HB3 0.13 0.03 -0.02 -0.04 1.79 1.89 1dqcA24 LYS 58 HG2 0.11 -0.10 -0.56 -0.04 1.46 0.87 1dqcA24 LYS 58 HG3 0.24 -0.03 -0.08 -0.04 1.46 1.54 1dqcA24 LYS 58 HD2 0.06 -0.01 -0.04 -0.04 1.69 1.66 1dqcA24 LYS 58 HD3 0.07 0.01 0.01 -0.04 1.68 1.73 1dqcA24 LYS 58 HE2 0.01 0.04 0.06 -0.04 2.99 3.06 1dqcA24 LYS 58 HE3 0.02 0.05 -0.20 -0.04 2.99 2.82 1dqcA24 ALA 59 H 0.10 0.13 -0.13 -0.55 8.40 7.94 1dqcA24 ALA 59 HA -0.05 0.05 0.67 -0.75 4.34 4.27 1dqcA24 ALA 59 HB3 -0.02 0.10 0.03 -0.04 1.41 1.47 1dqcA24 GLY 60 H 0.01 0.11 -0.22 -0.55 8.43 7.78 1dqcA24 GLY 60 HA2 -0.02 0.03 0.31 -0.51 4.01 3.83 1dqcA24 GLY 60 HA3 -0.05 0.05 0.32 -0.51 4.01 3.83 1dqcA24 CYS 61 H -0.09 0.78 -0.11 -0.55 8.50 8.54 1dqcA24 CYS 61 HA 0.20 -0.08 0.41 -0.75 4.58 4.36 1dqcA24 CYS 61 HB2 -0.04 -0.02 -0.15 -0.04 2.97 2.72 1dqcA24 CYS 61 HB3 -0.16 0.28 -0.17 -0.04 2.97 2.88 1dqcA24 THR 62 H 0.10 0.09 0.09 -0.55 8.28 8.01 1dqcA24 THR 62 HA -0.03 0.24 0.65 -0.75 4.39 4.49 1dqcA24 THR 62 HB -0.01 -0.03 0.11 -0.04 4.32 4.35 1dqcA24 THR 62 HG23 -0.03 0.02 0.03 -0.04 1.22 1.20 1dqcA24 SER 63 H -0.02 0.21 -0.04 -0.55 8.46 8.07 1dqcA24 SER 63 HA -0.08 0.16 0.76 -0.75 4.49 4.57 1dqcA24 SER 63 HB2 -0.13 -0.38 0.23 -0.04 3.95 3.63 1dqcA24 SER 63 HB3 0.00 0.13 0.39 -0.04 3.93 4.41 1dqcA24 VAL 64 H -0.08 0.33 -0.46 -0.55 8.24 7.48 1dqcA24 VAL 64 HA -0.08 0.02 0.28 -0.75 4.13 3.60 1dqcA24 VAL 64 HB -0.09 -0.03 0.03 -0.04 2.12 1.99 1dqcA24 VAL 64 HG13 -0.19 0.09 -0.27 -0.04 0.97 0.55 1dqcA24 VAL 64 HG23 -0.11 0.04 -0.05 -0.04 0.95 0.79 1dqcA24 ASN 65 H -0.15 1.05 -0.00 -0.55 8.53 8.88 1dqcA24 ASN 65 HA -0.14 0.10 0.55 -0.75 4.76 4.52 1dqcA24 ASN 65 HB2 -0.22 0.11 -0.08 -0.04 2.88 2.65 1dqcA24 ASN 65 HB3 -0.25 -0.18 -0.13 -0.04 2.79 2.19 1dqcA24 ASN 65 HD21 -0.30 0.11 0.00 -0.04 7.03 6.81 1dqcA24 ASN 65 HD22 -0.25 0.06 -0.01 -0.04 7.74 7.49 1dqcA24 LYS 66 H -0.13 0.16 0.05 -0.55 8.42 7.93 1dqcA24 LYS 66 HA -0.15 0.18 0.67 -0.75 4.32 4.27 1dqcA24 LYS 66 HB2 -0.06 -0.01 -0.03 -0.04 1.87 1.72 1dqcA24 LYS 66 HB3 -0.05 0.02 0.15 -0.04 1.79 1.86 1dqcA24 LYS 66 HG2 -0.07 0.18 -0.06 -0.04 1.46 1.47 1dqcA24 LYS 66 HG3 -0.09 0.14 -0.72 -0.04 1.46 0.75 1dqcA24 LYS 66 HD2 -0.05 -0.01 -0.19 -0.04 1.69 1.39 1dqcA24 LYS 66 HD3 -0.04 -0.00 -0.09 -0.04 1.68 1.50 1dqcA24 LYS 66 HE2 -0.05 0.01 -0.16 -0.04 2.99 2.75 1dqcA24 LYS 66 HE3 -0.07 -0.11 -0.70 -0.04 2.99 2.06 1dqcA24 GLU 67 H -0.19 0.11 -0.00 -0.55 8.60 7.97 1dqcA24 GLU 67 HA -0.13 0.24 0.75 -0.75 4.29 4.41 1dqcA24 GLU 67 HB2 -0.39 -0.01 -0.03 -0.04 2.09 1.62 1dqcA24 GLU 67 HB3 -1.82 -0.08 0.04 -0.04 1.99 0.09 1dqcA24 GLU 67 HG2 -0.00 0.01 0.08 -0.04 2.34 2.39 1dqcA24 GLU 67 HG3 -0.07 0.14 -0.36 -0.04 2.34 2.01 1dqcA24 CYS 68 H -0.30 0.24 0.10 -0.55 8.50 7.98 1dqcA24 CYS 68 HA -0.10 0.03 0.52 -0.75 4.58 4.27 1dqcA24 CYS 68 HB2 -0.02 -0.01 0.12 -0.04 2.97 3.02 1dqcA24 CYS 68 HB3 0.09 0.06 0.06 -0.04 2.97 3.14 1dqcA24 HIS 69 H -0.98 -0.03 -0.72 -0.55 8.41 6.15 1dqcA24 HIS 69 HA -0.05 0.22 0.84 -0.75 4.63 4.89 1dqcA24 HIS 69 HB2 -0.05 0.03 0.07 -0.04 3.26 3.28 1dqcA24 HIS 69 HB3 -0.02 0.09 0.02 -0.04 3.20 3.26 1dqcA24 HIS 69 HD2 -0.03 0.05 0.00 -0.04 6.97 6.95 1dqcA24 HIS 69 HE1 -0.01 0.04 0.03 -0.04 7.75 7.77 1dqcA24 LEU 70 H -0.16 0.23 -0.03 -0.55 8.37 7.87 1dqcA24 LEU 70 HA -0.64 0.10 0.59 -0.75 4.35 3.65 1dqcA24 LEU 70 HB2 -0.80 0.02 0.04 -0.04 1.64 0.87 1dqcA24 LEU 70 HB3 -2.37 0.05 0.06 -0.04 1.64 -0.66 1dqcA24 LEU 70 HG -0.44 0.02 -0.00 -0.04 1.64 1.17 1dqcA24 LEU 70 HD13 -0.43 -0.08 -0.19 -0.04 0.93 0.18 1dqcA24 LEU 70 HD23 -0.14 -0.00 -0.19 -0.04 0.89 0.52 1dqcA24 TRP 71 H -0.69 0.15 0.10 -0.55 7.97 6.98 1dqcA24 TRP 71 HA 0.03 0.04 0.40 -0.75 4.62 4.32 1dqcA24 TRP 71 HB2 0.03 -0.11 0.20 -0.04 3.23 3.31 1dqcA24 TRP 71 HB3 0.03 0.01 0.05 -0.04 3.23 3.28 1dqcA24 TRP 71 HD1 0.03 0.08 -0.16 -0.04 7.22 7.13 1dqcA24 TRP 71 HE1 0.01 0.03 -0.07 -0.04 10.20 10.14 1dqcA24 TRP 71 HE3 0.02 0.01 0.06 -0.04 7.59 7.64 1dqcA24 TRP 71 HZ2 -0.01 0.01 -0.03 -0.04 7.44 7.36 1dqcA24 TRP 71 HZ3 0.04 0.02 0.05 -0.04 7.13 7.19 1dqcA24 TRP 71 HH2 0.02 0.03 0.03 -0.04 7.19 7.22 1dqcA24 LYS 72 H 0.31 0.51 0.26 -0.55 8.42 8.94 1dqcA24 LYS 72 HA 0.09 0.04 0.22 -0.75 4.32 3.92 1dqcA24 LYS 72 HB2 0.10 0.26 0.33 -0.04 1.87 2.51 1dqcA24 LYS 72 HB3 0.14 -0.18 -0.31 -0.04 1.79 1.40 1dqcA24 LYS 72 HG2 0.07 -0.08 -0.08 -0.04 1.46 1.34 1dqcA24 LYS 72 HG3 0.07 0.03 -0.29 -0.04 1.46 1.22 1dqcA24 LYS 72 HD2 0.06 0.06 0.03 -0.04 1.69 1.80 1dqcA24 LYS 72 HD3 0.05 -0.02 -0.02 -0.04 1.68 1.65 1dqcA24 LYS 72 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 1dqcA24 LYS 72 HE3 0.04 -0.00 -0.08 -0.04 2.99 2.90 1dqcA24 THR 73 H 0.14 0.10 -0.00 -0.55 8.28 7.97 1dqcA24 THR 73 HA 0.10 0.16 0.40 -0.75 4.39 4.30 1dqcA24 THR 73 HB 0.05 0.00 0.03 -0.04 4.32 4.36 1dqcA24 THR 73 HG23 0.05 0.08 0.07 -0.04 1.22 1.38