============================================================================= 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 -15.299 7.187 13.363 -99.200 -91.000 PHE 4 1.000 -14.599 4.035 6.254 -99.200 -91.000 TYR 9 0.840 -2.894 6.604 7.879 -99.200 -91.000 TYR 22 0.840 -3.955 7.982 -3.851 -99.200 -91.000 PHE 27 1.000 1.489 -3.777 3.379 -99.200 -91.000 TYR 28 0.840 -2.280 2.743 1.492 -99.200 -91.000 HIS 31 0.900 -4.798 -4.112 13.824 -99.200 -91.000 HIS 45 0.900 8.662 -0.304 -5.228 -99.200 -91.000 TYR 46 0.840 2.433 -2.071 -4.229 -99.200 -91.000 TYR 49 0.840 1.529 -13.284 -7.449 -99.200 -91.000 TRP 55 1.040 14.862 -7.353 -3.829 -99.200 -91.000 TRP6 55 1.020 16.122 -5.477 -3.031 -99.200 -91.000 HIS 69 0.900 13.293 10.874 -2.097 -99.200 -91.000 TRP 71 1.040 6.430 9.259 3.434 -99.200 -91.000 TRP6 71 1.020 4.547 9.864 2.079 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dqcA14 TYR 1 HA -0.03 -0.07 0.13 -0.75 4.56 3.84 1dqcA14 TYR 1 HB2 -0.02 -0.22 0.08 -0.04 3.06 2.86 1dqcA14 TYR 1 HB3 -0.01 0.03 0.02 -0.04 2.98 2.98 1dqcA14 TYR 1 HD2 -0.04 -0.20 -0.36 -0.04 7.15 6.51 1dqcA14 TYR 1 HE2 -0.04 0.00 -0.69 -0.04 6.85 6.08 1dqcA14 LEU 2 H 0.24 -0.00 0.05 -0.55 8.37 8.11 1dqcA14 LEU 2 HA -0.05 0.13 0.33 -0.75 4.35 4.01 1dqcA14 LEU 2 HB2 0.05 0.07 0.17 -0.04 1.64 1.89 1dqcA14 LEU 2 HB3 0.03 -0.30 0.20 -0.04 1.64 1.54 1dqcA14 LEU 2 HG -0.09 0.14 0.16 -0.04 1.64 1.81 1dqcA14 LEU 2 HD13 -0.02 0.02 0.04 -0.04 0.93 0.94 1dqcA14 LEU 2 HD23 -0.07 -0.01 0.13 -0.04 0.89 0.90 1dqcA14 ALA 3 H -0.32 0.06 0.17 -0.55 8.40 7.76 1dqcA14 ALA 3 HA -0.33 0.17 0.46 -0.75 4.34 3.88 1dqcA14 ALA 3 HB3 -1.49 0.01 0.12 -0.04 1.41 0.01 1dqcA14 PHE 4 H -0.47 -0.18 -0.02 -0.55 8.34 7.11 1dqcA14 PHE 4 HA 0.22 0.30 0.72 -0.75 4.62 5.11 1dqcA14 PHE 4 HB2 -0.04 0.03 -0.02 -0.04 3.15 3.08 1dqcA14 PHE 4 HB3 0.02 0.08 0.03 -0.04 3.06 3.16 1dqcA14 PHE 4 HD2 0.01 -0.05 -0.05 -0.04 7.28 7.15 1dqcA14 PHE 4 HE2 -0.01 0.01 0.02 -0.04 7.38 7.36 1dqcA14 PHE 4 HZ -0.01 0.03 0.02 -0.04 7.32 7.32 1dqcA14 ARG 5 H 0.17 -0.15 -0.17 -0.55 8.46 7.75 1dqcA14 ARG 5 HA -0.04 -0.13 0.25 -0.75 4.34 3.66 1dqcA14 ARG 5 HB2 -2.28 0.00 -0.48 -0.04 1.90 -0.90 1dqcA14 ARG 5 HB3 -0.53 0.30 0.28 -0.04 1.80 1.82 1dqcA14 ARG 5 HG2 -0.16 0.02 0.15 -0.04 1.67 1.64 1dqcA14 ARG 5 HG3 -0.12 -0.11 0.05 -0.04 1.67 1.45 1dqcA14 ARG 5 HD2 -0.07 -0.03 0.01 -0.04 3.22 3.08 1dqcA14 ARG 5 HD3 -0.52 0.04 -0.05 -0.04 3.22 2.65 1dqcA14 CYS 6 H 0.23 -0.21 -0.15 -0.55 8.50 7.83 1dqcA14 CYS 6 HA 0.05 0.46 0.63 -0.75 4.58 4.96 1dqcA14 CYS 6 HB2 0.27 -0.24 0.11 -0.04 2.97 3.07 1dqcA14 CYS 6 HB3 -0.01 0.11 -0.39 -0.04 2.97 2.64 1dqcA14 GLY 7 H 0.04 -0.01 0.04 -0.55 8.43 7.96 1dqcA14 GLY 7 HA2 -0.11 0.02 0.28 -0.51 4.01 3.68 1dqcA14 GLY 7 HA3 -0.23 0.21 0.66 -0.51 4.01 4.14 1dqcA14 ARG 8 H -0.48 0.19 0.14 -0.55 8.46 7.76 1dqcA14 ARG 8 HA -0.29 0.03 0.34 -0.75 4.34 3.66 1dqcA14 ARG 8 HB2 -0.28 0.01 0.13 -0.04 1.90 1.71 1dqcA14 ARG 8 HB3 -0.83 0.02 0.13 -0.04 1.80 1.07 1dqcA14 ARG 8 HG2 -0.09 0.02 -0.04 -0.04 1.67 1.52 1dqcA14 ARG 8 HG3 -0.03 0.07 -0.39 -0.04 1.67 1.28 1dqcA14 ARG 8 HD2 -0.13 -0.03 0.14 -0.04 3.22 3.16 1dqcA14 ARG 8 HD3 -0.11 -0.01 0.06 -0.04 3.22 3.12 1dqcA14 TYR 9 H -0.81 0.08 -0.96 -0.55 8.29 6.05 1dqcA14 TYR 9 HA -0.21 0.11 0.50 -0.75 4.56 4.20 1dqcA14 TYR 9 HB2 -0.08 0.15 0.06 -0.04 3.06 3.14 1dqcA14 TYR 9 HB3 -0.07 -0.02 0.18 -0.04 2.98 3.04 1dqcA14 TYR 9 HD2 -0.03 0.14 -0.08 -0.04 7.15 7.14 1dqcA14 TYR 9 HE2 -0.10 -0.00 -0.02 -0.04 6.85 6.69 1dqcA14 SER 10 H -0.24 0.33 -0.68 -0.55 8.46 7.33 1dqcA14 SER 10 HA -0.18 0.19 0.84 -0.75 4.49 4.59 1dqcA14 SER 10 HB2 -0.10 0.02 0.04 -0.04 3.95 3.87 1dqcA14 SER 10 HB3 -0.03 -0.05 0.18 -0.04 3.93 3.99 1dqcA14 PRO 11 HA -0.19 0.09 0.45 -0.51 4.44 4.28 1dqcA14 PRO 11 HB2 -0.20 0.09 0.05 -0.04 2.28 2.18 1dqcA14 PRO 11 HB3 -0.48 -0.06 0.09 -0.04 2.02 1.53 1dqcA14 PRO 11 HG2 -0.43 0.04 -0.19 -0.04 2.03 1.41 1dqcA14 PRO 11 HG3 -2.40 0.01 -0.00 -0.04 2.03 -0.40 1dqcA14 PRO 11 HD2 -0.27 0.21 -0.65 -0.04 3.68 2.92 1dqcA14 PRO 11 HD3 -0.52 0.19 0.05 -0.04 3.65 3.34 1dqcA14 CYS 12 H -0.19 0.11 -0.67 -0.55 8.50 7.20 1dqcA14 CYS 12 HA -0.07 0.17 0.80 -0.75 4.58 4.73 1dqcA14 CYS 12 HB2 -0.06 -0.04 -0.32 -0.04 2.97 2.51 1dqcA14 CYS 12 HB3 -0.08 0.01 -0.24 -0.04 2.97 2.62 1dqcA14 LEU 13 H -0.08 0.09 0.12 -0.55 8.37 7.95 1dqcA14 LEU 13 HA -0.25 0.20 0.84 -0.75 4.35 4.39 1dqcA14 LEU 13 HB2 -0.09 -0.02 -0.03 -0.04 1.64 1.47 1dqcA14 LEU 13 HB3 -0.07 0.01 -0.02 -0.04 1.64 1.52 1dqcA14 LEU 13 HG -0.07 -0.01 -0.04 -0.04 1.64 1.49 1dqcA14 LEU 13 HD13 -0.07 -0.00 0.08 -0.04 0.93 0.90 1dqcA14 LEU 13 HD23 -0.37 0.00 -0.22 -0.04 0.89 0.25 1dqcA14 ASP 14 H -0.06 -0.04 0.02 -0.55 8.40 7.77 1dqcA14 ASP 14 HA -0.05 0.20 0.81 -0.75 4.63 4.84 1dqcA14 ASP 14 HB2 -0.02 -0.07 0.18 -0.04 2.71 2.76 1dqcA14 ASP 14 HB3 -0.03 0.04 -0.11 -0.04 2.70 2.56 1dqcA14 ASP 15 H -0.01 0.09 0.10 -0.55 8.40 8.02 1dqcA14 ASP 15 HA -0.00 0.22 0.71 -0.75 4.63 4.81 1dqcA14 ASP 15 HB2 -0.02 -0.07 0.04 -0.04 2.71 2.62 1dqcA14 ASP 15 HB3 0.00 0.01 0.15 -0.04 2.70 2.83 1dqcA14 GLY 16 H 0.04 0.07 0.17 -0.55 8.43 8.17 1dqcA14 GLY 16 HA2 0.05 0.00 0.45 -0.51 4.01 4.01 1dqcA14 GLY 16 HA3 0.03 0.06 0.42 -0.51 4.01 4.01 1dqcA14 PRO 17 HA 0.42 -0.02 0.58 -0.51 4.44 4.92 1dqcA14 PRO 17 HB2 -0.39 -0.02 -0.11 -0.04 2.28 1.72 1dqcA14 PRO 17 HB3 0.20 -0.02 0.05 -0.04 2.02 2.22 1dqcA14 PRO 17 HG2 -0.09 -0.04 0.12 -0.04 2.03 1.98 1dqcA14 PRO 17 HG3 -0.08 0.20 0.14 -0.04 2.03 2.25 1dqcA14 PRO 17 HD2 0.02 0.09 0.28 -0.04 3.68 4.03 1dqcA14 PRO 17 HD3 0.06 0.09 0.23 -0.04 3.65 3.98 1dqcA14 ASN 18 H 0.48 0.59 0.30 -0.55 8.53 9.36 1dqcA14 ASN 18 HA 0.08 0.12 0.81 -0.75 4.76 5.02 1dqcA14 ASN 18 HB2 0.14 -0.00 -0.09 -0.04 2.88 2.89 1dqcA14 ASN 18 HB3 0.13 0.10 -0.02 -0.04 2.79 2.96 1dqcA14 ASN 18 HD21 0.03 -0.03 0.06 -0.04 7.03 7.05 1dqcA14 ASN 18 HD22 0.05 -0.08 0.11 -0.04 7.74 7.79 1dqcA14 VAL 19 H 0.06 0.13 0.16 -0.55 8.24 8.04 1dqcA14 VAL 19 HA -0.24 0.00 0.44 -0.75 4.13 3.57 1dqcA14 VAL 19 HB 0.05 -0.02 0.15 -0.04 2.12 2.26 1dqcA14 VAL 19 HG13 0.04 0.01 -0.05 -0.04 0.97 0.92 1dqcA14 VAL 19 HG23 -0.25 -0.01 0.07 -0.04 0.95 0.72 1dqcA14 ASN 20 H -0.77 0.18 0.23 -0.55 8.53 7.62 1dqcA14 ASN 20 HA 0.49 0.21 0.94 -0.75 4.76 5.65 1dqcA14 ASN 20 HB2 -0.42 -0.14 0.08 -0.04 2.88 2.37 1dqcA14 ASN 20 HB3 -0.63 -0.08 0.09 -0.04 2.79 2.13 1dqcA14 ASN 20 HD21 -0.16 -0.07 -0.00 -0.04 7.03 6.76 1dqcA14 ASN 20 HD22 -0.36 -0.26 0.13 -0.04 7.74 7.21 1dqcA14 LEU 21 H 0.51 0.21 0.16 -0.55 8.37 8.71 1dqcA14 LEU 21 HA 0.04 0.23 0.79 -0.75 4.35 4.65 1dqcA14 LEU 21 HB2 0.47 0.03 0.08 -0.04 1.64 2.17 1dqcA14 LEU 21 HB3 0.01 0.02 0.13 -0.04 1.64 1.77 1dqcA14 LEU 21 HG 0.12 0.05 -0.04 -0.04 1.64 1.73 1dqcA14 LEU 21 HD13 0.04 0.05 -0.11 -0.04 0.93 0.87 1dqcA14 LEU 21 HD23 0.13 0.01 -0.35 -0.04 0.89 0.64 1dqcA14 TYR 22 H 0.47 0.10 0.00 -0.55 8.29 8.31 1dqcA14 TYR 22 HA 0.13 0.03 0.83 -0.75 4.56 4.80 1dqcA14 TYR 22 HB2 0.27 0.05 0.05 -0.04 3.06 3.39 1dqcA14 TYR 22 HB3 0.19 0.04 0.18 -0.04 2.98 3.35 1dqcA14 TYR 22 HD2 0.12 -0.13 -0.11 -0.04 7.15 6.99 1dqcA14 TYR 22 HE2 0.04 0.02 -0.02 -0.04 6.85 6.86 1dqcA14 SER 23 H 0.13 0.08 -0.27 -0.55 8.46 7.84 1dqcA14 SER 23 HA 0.27 0.15 0.62 -0.75 4.49 4.78 1dqcA14 SER 23 HB2 0.09 -0.05 -0.44 -0.04 3.95 3.51 1dqcA14 SER 23 HB3 -0.16 0.30 0.17 -0.04 3.93 4.20 1dqcA14 CYS 24 H 0.11 0.52 0.13 -0.55 8.50 8.71 1dqcA14 CYS 24 HA 0.11 -0.06 0.45 -0.75 4.58 4.33 1dqcA14 CYS 24 HB2 0.04 -0.14 0.02 -0.04 2.97 2.85 1dqcA14 CYS 24 HB3 0.07 0.36 0.22 -0.04 2.97 3.58 1dqcA14 CYS 25 H 0.16 0.05 -0.33 -0.55 8.50 7.83 1dqcA14 CYS 25 HA 0.33 0.17 0.65 -0.75 4.58 4.98 1dqcA14 CYS 25 HB2 0.14 0.22 0.20 -0.04 2.97 3.49 1dqcA14 CYS 25 HB3 0.20 0.02 0.02 -0.04 2.97 3.17 1dqcA14 SER 26 H 0.15 0.36 -0.46 -0.55 8.46 7.96 1dqcA14 SER 26 HA 0.12 0.31 0.61 -0.75 4.49 4.78 1dqcA14 SER 26 HB2 -0.01 0.06 -0.52 -0.04 3.95 3.44 1dqcA14 SER 26 HB3 0.16 -0.07 -0.61 -0.04 3.93 3.37 1dqcA14 PHE 27 H 0.08 0.37 0.18 -0.55 8.34 8.42 1dqcA14 PHE 27 HA -0.38 0.12 0.84 -0.75 4.62 4.44 1dqcA14 PHE 27 HB2 -0.11 0.03 0.03 -0.04 3.15 3.07 1dqcA14 PHE 27 HB3 0.07 -0.06 -0.05 -0.04 3.06 2.98 1dqcA14 PHE 27 HD2 0.00 0.21 -0.05 -0.04 7.28 7.40 1dqcA14 PHE 27 HE2 0.00 -0.06 -0.07 -0.04 7.38 7.22 1dqcA14 PHE 27 HZ -0.00 0.01 -0.09 -0.04 7.32 7.19 1dqcA14 TYR 28 H 0.05 0.32 0.02 -0.55 8.29 8.12 1dqcA14 TYR 28 HA -0.30 0.15 0.30 -0.75 4.56 3.96 1dqcA14 TYR 28 HB2 0.02 0.10 -0.00 -0.04 3.06 3.13 1dqcA14 TYR 28 HB3 -0.05 -0.02 -0.22 -0.04 2.98 2.64 1dqcA14 TYR 28 HD2 -0.02 0.25 -0.12 -0.04 7.15 7.21 1dqcA14 TYR 28 HE2 0.07 -0.26 0.03 -0.04 6.85 6.65 1dqcA14 ASN 29 H -0.31 0.60 0.08 -0.55 8.53 8.34 1dqcA14 ASN 29 HA 0.21 0.02 0.65 -0.75 4.76 4.89 1dqcA14 ASN 29 HB2 -0.36 0.24 0.22 -0.04 2.88 2.94 1dqcA14 ASN 29 HB3 -0.08 -0.02 0.13 -0.04 2.79 2.78 1dqcA14 ASN 29 HD21 -0.06 -0.02 -0.03 -0.04 7.03 6.88 1dqcA14 ASN 29 HD22 0.17 -0.01 -0.04 -0.04 7.74 7.83 1dqcA14 CYS 30 H 0.14 0.31 -0.06 -0.55 8.50 8.34 1dqcA14 CYS 30 HA 0.02 -0.04 0.21 -0.75 4.58 4.02 1dqcA14 CYS 30 HB2 0.05 0.03 -0.27 -0.04 2.97 2.74 1dqcA14 CYS 30 HB3 -0.00 0.02 -0.17 -0.04 2.97 2.78 1dqcA14 HIS 31 H 0.06 0.19 -0.14 -0.55 8.41 7.96 1dqcA14 HIS 31 HA -0.02 0.07 0.71 -0.75 4.63 4.64 1dqcA14 HIS 31 HB2 -0.02 0.01 -0.27 -0.04 3.26 2.94 1dqcA14 HIS 31 HB3 -0.05 0.14 0.15 -0.04 3.20 3.40 1dqcA14 HIS 31 HD2 -0.01 -0.01 0.01 -0.04 6.97 6.92 1dqcA14 HIS 31 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.65 1dqcA14 LYS 32 H -0.14 0.20 -0.06 -0.55 8.42 7.87 1dqcA14 LYS 32 HA -0.11 0.04 0.30 -0.75 4.32 3.79 1dqcA14 LYS 32 HB2 -0.34 -0.08 -0.28 -0.04 1.87 1.13 1dqcA14 LYS 32 HB3 -0.10 0.26 0.29 -0.04 1.79 2.20 1dqcA14 LYS 32 HG2 -0.06 0.03 0.06 -0.04 1.46 1.45 1dqcA14 LYS 32 HG3 -0.07 0.01 0.02 -0.04 1.46 1.37 1dqcA14 LYS 32 HD2 -0.14 -0.04 -0.02 -0.04 1.69 1.44 1dqcA14 LYS 32 HD3 -0.08 0.00 -0.01 -0.04 1.68 1.54 1dqcA14 LYS 32 HE2 -0.04 0.03 -0.01 -0.04 2.99 2.93 1dqcA14 LYS 32 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.87 1dqcA14 CYS 33 H -0.08 0.13 -0.09 -0.55 8.50 7.91 1dqcA14 CYS 33 HA -0.11 0.02 0.22 -0.75 4.58 3.95 1dqcA14 CYS 33 HB2 -0.03 -0.08 -0.15 -0.04 2.97 2.67 1dqcA14 CYS 33 HB3 -0.04 0.33 -0.20 -0.04 2.97 3.02 1dqcA14 LEU 34 H -0.01 -0.12 -1.28 -0.55 8.37 6.41 1dqcA14 LEU 34 HA 0.01 0.20 0.81 -0.75 4.35 4.62 1dqcA14 LEU 34 HB2 0.06 0.32 0.03 -0.04 1.64 2.01 1dqcA14 LEU 34 HB3 0.09 -0.12 0.25 -0.04 1.64 1.82 1dqcA14 LEU 34 HG -0.08 -0.04 -0.02 -0.04 1.64 1.45 1dqcA14 LEU 34 HD13 0.00 0.01 -0.01 -0.04 0.93 0.90 1dqcA14 LEU 34 HD23 -0.05 -0.03 0.02 -0.04 0.89 0.79 1dqcA14 ALA 35 H 0.05 0.38 -0.12 -0.55 8.40 8.17 1dqcA14 ALA 35 HA -0.00 0.31 0.23 -0.75 4.34 4.12 1dqcA14 ALA 35 HB3 0.04 0.05 -0.04 -0.04 1.41 1.41 1dqcA14 ARG 36 H -0.13 0.67 0.29 -0.55 8.46 8.74 1dqcA14 ARG 36 HA -0.39 0.05 0.48 -0.75 4.34 3.72 1dqcA14 ARG 36 HB2 -0.19 0.12 0.07 -0.04 1.90 1.86 1dqcA14 ARG 36 HB3 -0.22 -0.07 0.12 -0.04 1.80 1.59 1dqcA14 ARG 36 HG2 -0.18 -0.01 -0.06 -0.04 1.67 1.37 1dqcA14 ARG 36 HG3 -0.23 0.02 -0.22 -0.04 1.67 1.20 1dqcA14 ARG 36 HD2 -0.38 -0.02 0.01 -0.04 3.22 2.80 1dqcA14 ARG 36 HD3 -0.24 0.04 -0.04 -0.04 3.22 2.93 1dqcA14 LEU 37 H -0.30 0.13 0.10 -0.55 8.37 7.75 1dqcA14 LEU 37 HA -0.41 0.38 0.45 -0.75 4.35 4.02 1dqcA14 LEU 37 HB2 -0.23 -0.05 0.14 -0.04 1.64 1.47 1dqcA14 LEU 37 HB3 -0.19 0.02 -0.10 -0.04 1.64 1.33 1dqcA14 LEU 37 HG 0.01 0.05 -0.14 -0.04 1.64 1.51 1dqcA14 LEU 37 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.80 1dqcA14 LEU 37 HD23 -0.38 -0.01 -0.24 -0.04 0.89 0.22 1dqcA14 GLU 38 H -0.68 0.55 0.29 -0.55 8.60 8.20 1dqcA14 GLU 38 HA -0.12 0.06 0.50 -0.75 4.29 3.98 1dqcA14 GLU 38 HB2 0.07 -0.10 0.09 -0.04 2.09 2.11 1dqcA14 GLU 38 HB3 0.07 -0.00 0.01 -0.04 1.99 2.02 1dqcA14 GLU 38 HG2 -1.13 0.20 0.06 -0.04 2.34 1.43 1dqcA14 GLU 38 HG3 -0.07 -0.02 -0.04 -0.04 2.34 2.17 1dqcA14 ASN 39 H -0.00 0.13 0.12 -0.55 8.53 8.23 1dqcA14 ASN 39 HA 0.09 0.40 0.73 -0.75 4.76 5.23 1dqcA14 ASN 39 HB2 0.07 0.01 0.07 -0.04 2.88 2.99 1dqcA14 ASN 39 HB3 0.04 -0.09 0.16 -0.04 2.79 2.86 1dqcA14 ASN 39 HD21 0.12 0.64 0.28 -0.04 7.03 8.03 1dqcA14 ASN 39 HD22 0.09 -0.12 0.12 -0.04 7.74 7.80 1dqcA14 CYS 40 H 0.13 0.01 -0.93 -0.55 8.50 7.17 1dqcA14 CYS 40 HA 0.07 -0.05 0.16 -0.75 4.58 4.01 1dqcA14 CYS 40 HB2 0.02 0.25 -0.38 -0.04 2.97 2.81 1dqcA14 CYS 40 HB3 -0.04 -0.05 -0.26 -0.04 2.97 2.58 1dqcA14 PRO 41 HA -0.05 0.04 0.46 -0.51 4.44 4.38 1dqcA14 PRO 41 HB2 -0.11 0.05 -0.03 -0.04 2.28 2.15 1dqcA14 PRO 41 HB3 -0.06 0.01 0.05 -0.04 2.02 1.99 1dqcA14 PRO 41 HG2 -0.20 0.05 0.04 -0.04 2.03 1.88 1dqcA14 PRO 41 HG3 -0.09 0.05 0.06 -0.04 2.03 2.00 1dqcA14 PRO 41 HD2 -0.11 0.11 0.01 -0.04 3.68 3.65 1dqcA14 PRO 41 HD3 -0.04 0.05 0.11 -0.04 3.65 3.73 1dqcA14 LYS 42 H -0.06 0.11 0.15 -0.55 8.42 8.06 1dqcA14 LYS 42 HA -0.05 -0.01 0.32 -0.75 4.32 3.83 1dqcA14 LYS 42 HB2 -0.08 -0.08 -0.14 -0.04 1.87 1.52 1dqcA14 LYS 42 HB3 -0.25 0.27 -0.07 -0.04 1.79 1.70 1dqcA14 LYS 42 HG2 0.00 -0.05 0.02 -0.04 1.46 1.39 1dqcA14 LYS 42 HG3 -0.07 0.06 0.10 -0.04 1.46 1.51 1dqcA14 LYS 42 HD2 -0.01 -0.05 0.05 -0.04 1.69 1.64 1dqcA14 LYS 42 HD3 0.03 -0.03 0.00 -0.04 1.68 1.64 1dqcA14 LYS 42 HE2 0.04 -0.03 -0.06 -0.04 2.99 2.90 1dqcA14 LYS 42 HE3 -0.01 0.11 -0.41 -0.04 2.99 2.64 1dqcA14 GLY 43 H -0.04 0.08 -0.05 -0.55 8.43 7.87 1dqcA14 GLY 43 HA2 -0.00 0.16 0.33 -0.51 4.01 3.99 1dqcA14 GLY 43 HA3 -0.01 -0.07 0.33 -0.51 4.01 3.75 1dqcA14 LEU 44 H -0.09 0.13 -0.49 -0.55 8.37 7.38 1dqcA14 LEU 44 HA -0.29 0.10 0.65 -0.75 4.35 4.07 1dqcA14 LEU 44 HB2 -0.22 -0.05 -0.23 -0.04 1.64 1.10 1dqcA14 LEU 44 HB3 -0.24 -0.08 -0.22 -0.04 1.64 1.06 1dqcA14 LEU 44 HG -0.74 0.32 -0.19 -0.04 1.64 0.99 1dqcA14 LEU 44 HD13 -0.61 -0.04 -0.08 -0.04 0.93 0.15 1dqcA14 LEU 44 HD23 -1.48 -0.06 -0.09 -0.04 0.89 -0.78 1dqcA14 HIS 45 H -0.02 0.31 -0.05 -0.55 8.41 8.10 1dqcA14 HIS 45 HA 0.03 0.26 0.66 -0.75 4.63 4.83 1dqcA14 HIS 45 HB2 -0.03 0.01 -0.13 -0.04 3.26 3.08 1dqcA14 HIS 45 HB3 -0.17 0.00 -0.04 -0.04 3.20 2.95 1dqcA14 HIS 45 HD2 0.05 0.09 0.02 -0.04 6.97 7.09 1dqcA14 HIS 45 HE1 0.01 -0.04 0.01 -0.04 7.75 7.68 1dqcA14 TYR 46 H -0.05 0.23 0.04 -0.55 8.29 7.96 1dqcA14 TYR 46 HA -0.00 0.05 0.58 -0.75 4.56 4.42 1dqcA14 TYR 46 HB2 0.07 -0.04 -0.05 -0.04 3.06 3.00 1dqcA14 TYR 46 HB3 0.11 0.06 -0.15 -0.04 2.98 2.96 1dqcA14 TYR 46 HD2 -0.04 -0.05 -0.20 -0.04 7.15 6.83 1dqcA14 TYR 46 HE2 -0.04 -0.11 0.11 -0.04 6.85 6.78 1dqcA14 ASN 47 H 0.00 0.67 0.26 -0.55 8.53 8.91 1dqcA14 ASN 47 HA -0.02 0.30 0.94 -0.75 4.76 5.23 1dqcA14 ASN 47 HB2 -0.03 -0.06 -0.20 -0.04 2.88 2.55 1dqcA14 ASN 47 HB3 -0.02 -0.10 0.09 -0.04 2.79 2.72 1dqcA14 ASN 47 HD21 0.13 -0.20 0.02 -0.04 7.03 6.94 1dqcA14 ASN 47 HD22 0.15 0.14 -0.11 -0.04 7.74 7.88 1dqcA14 ALA 48 H 0.37 0.29 -0.10 -0.55 8.40 8.41 1dqcA14 ALA 48 HA 0.02 0.04 0.28 -0.75 4.34 3.92 1dqcA14 ALA 48 HB3 0.15 0.03 0.06 -0.04 1.41 1.61 1dqcA14 TYR 49 H 0.20 0.07 -0.65 -0.55 8.29 7.37 1dqcA14 TYR 49 HA 0.02 0.04 0.35 -0.75 4.56 4.21 1dqcA14 TYR 49 HB2 0.02 0.02 0.06 -0.04 3.06 3.12 1dqcA14 TYR 49 HB3 0.00 -0.00 -0.02 -0.04 2.98 2.92 1dqcA14 TYR 49 HD2 0.01 0.00 0.02 -0.04 7.15 7.14 1dqcA14 TYR 49 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.79 1dqcA14 LEU 50 H -0.03 0.74 -0.30 -0.55 8.37 8.23 1dqcA14 LEU 50 HA -0.27 0.19 0.81 -0.75 4.35 4.32 1dqcA14 LEU 50 HB2 -0.12 -0.02 -0.03 -0.04 1.64 1.42 1dqcA14 LEU 50 HB3 -0.19 -0.01 0.08 -0.04 1.64 1.48 1dqcA14 LEU 50 HG -0.87 0.11 -0.85 -0.04 1.64 -0.01 1dqcA14 LEU 50 HD13 0.07 -0.01 -0.13 -0.04 0.93 0.81 1dqcA14 LEU 50 HD23 -0.23 -0.00 -0.07 -0.04 0.89 0.54 1dqcA14 LYS 51 H -0.07 0.37 -0.14 -0.55 8.42 8.03 1dqcA14 LYS 51 HA -0.13 -0.02 0.25 -0.75 4.32 3.66 1dqcA14 LYS 51 HB2 -0.09 0.22 -0.30 -0.04 1.87 1.66 1dqcA14 LYS 51 HB3 -0.08 -0.07 0.21 -0.04 1.79 1.82 1dqcA14 LYS 51 HG2 -0.03 -0.01 0.03 -0.04 1.46 1.41 1dqcA14 LYS 51 HG3 -0.04 0.09 0.01 -0.04 1.46 1.48 1dqcA14 LYS 51 HD2 -0.03 -0.00 -0.07 -0.04 1.69 1.55 1dqcA14 LYS 51 HD3 -0.08 -0.02 -0.32 -0.04 1.68 1.23 1dqcA14 LYS 51 HE2 -0.05 -0.02 -0.05 -0.04 2.99 2.83 1dqcA14 LYS 51 HE3 -0.05 0.03 -0.06 -0.04 2.99 2.87 1dqcA14 VAL 52 H -0.14 0.22 -0.45 -0.55 8.24 7.32 1dqcA14 VAL 52 HA -0.24 0.12 0.62 -0.75 4.13 3.87 1dqcA14 VAL 52 HB -0.09 -0.04 0.08 -0.04 2.12 2.02 1dqcA14 VAL 52 HG13 -0.09 0.14 -0.12 -0.04 0.97 0.85 1dqcA14 VAL 52 HG23 -0.09 0.02 -0.19 -0.04 0.95 0.65 1dqcA14 CYS 53 H -0.10 0.15 0.13 -0.55 8.50 8.14 1dqcA14 CYS 53 HA -0.02 -0.04 0.96 -0.75 4.58 4.72 1dqcA14 CYS 53 HB2 -0.02 -0.09 0.12 -0.04 2.97 2.94 1dqcA14 CYS 53 HB3 -0.03 0.07 -0.09 -0.04 2.97 2.88 1dqcA14 ASP 54 H -0.03 0.68 0.14 -0.55 8.40 8.64 1dqcA14 ASP 54 HA -0.16 0.13 0.69 -0.75 4.63 4.54 1dqcA14 ASP 54 HB2 -0.02 0.07 -0.40 -0.04 2.71 2.32 1dqcA14 ASP 54 HB3 0.02 -0.04 -0.10 -0.04 2.70 2.54 1dqcA14 TRP 55 H -0.05 0.14 0.15 -0.55 7.97 7.66 1dqcA14 TRP 55 HA -0.04 0.18 0.42 -0.75 4.62 4.43 1dqcA14 TRP 55 HB2 -0.01 -0.03 0.11 -0.04 3.23 3.25 1dqcA14 TRP 55 HB3 -0.03 -0.06 0.13 -0.04 3.23 3.22 1dqcA14 TRP 55 HD1 -0.01 -0.02 0.07 -0.04 7.22 7.22 1dqcA14 TRP 55 HE1 -0.01 0.01 0.03 -0.04 10.20 10.19 1dqcA14 TRP 55 HE3 -0.07 -0.01 0.14 -0.04 7.59 7.61 1dqcA14 TRP 55 HZ2 -0.01 -0.02 0.01 -0.04 7.44 7.38 1dqcA14 TRP 55 HZ3 -0.05 0.06 0.06 -0.04 7.13 7.16 1dqcA14 TRP 55 HH2 -0.02 0.00 0.02 -0.04 7.19 7.15 1dqcA14 PRO 56 HA 0.25 0.09 0.51 -0.51 4.44 4.77 1dqcA14 PRO 56 HB2 0.01 0.05 0.03 -0.04 2.28 2.33 1dqcA14 PRO 56 HB3 -0.49 0.10 0.11 -0.04 2.02 1.71 1dqcA14 PRO 56 HG2 0.05 0.02 0.07 -0.04 2.03 2.13 1dqcA14 PRO 56 HG3 0.01 0.13 0.09 -0.04 2.03 2.21 1dqcA14 PRO 56 HD2 0.56 0.07 0.27 -0.04 3.68 4.54 1dqcA14 PRO 56 HD3 0.34 0.26 0.24 -0.04 3.65 4.45 1dqcA14 SER 57 H 0.16 0.09 -0.27 -0.55 8.46 7.89 1dqcA14 SER 57 HA 0.03 0.15 0.46 -0.75 4.49 4.38 1dqcA14 SER 57 HB2 -0.02 0.02 0.06 -0.04 3.95 3.96 1dqcA14 SER 57 HB3 0.03 -0.06 0.02 -0.04 3.93 3.88 1dqcA14 LYS 58 H 0.12 0.10 -0.73 -0.55 8.42 7.36 1dqcA14 LYS 58 HA 0.05 0.22 0.80 -0.75 4.32 4.63 1dqcA14 LYS 58 HB2 0.11 -0.06 -0.02 -0.04 1.87 1.86 1dqcA14 LYS 58 HB3 0.09 0.03 -0.06 -0.04 1.79 1.81 1dqcA14 LYS 58 HG2 0.08 0.12 -0.80 -0.04 1.46 0.82 1dqcA14 LYS 58 HG3 0.20 -0.11 -0.19 -0.04 1.46 1.31 1dqcA14 LYS 58 HD2 0.14 -0.03 -0.06 -0.04 1.69 1.70 1dqcA14 LYS 58 HD3 0.08 0.05 -0.07 -0.04 1.68 1.70 1dqcA14 LYS 58 HE2 0.06 -0.05 -0.10 -0.04 2.99 2.86 1dqcA14 LYS 58 HE3 0.08 -0.00 -0.04 -0.04 2.99 2.98 1dqcA14 ALA 59 H 0.06 0.36 -0.03 -0.55 8.40 8.25 1dqcA14 ALA 59 HA -0.05 -0.11 0.40 -0.75 4.34 3.82 1dqcA14 ALA 59 HB3 -0.13 0.05 -0.25 -0.04 1.41 1.04 1dqcA14 GLY 60 H 0.02 -0.01 -0.13 -0.55 8.43 7.76 1dqcA14 GLY 60 HA2 0.00 -0.01 0.41 -0.51 4.01 3.90 1dqcA14 GLY 60 HA3 -0.05 0.09 0.29 -0.51 4.01 3.83 1dqcA14 CYS 61 H -0.08 0.14 0.20 -0.55 8.50 8.22 1dqcA14 CYS 61 HA 0.06 0.22 0.92 -0.75 4.58 5.03 1dqcA14 CYS 61 HB2 0.15 -0.15 0.18 -0.04 2.97 3.11 1dqcA14 CYS 61 HB3 -0.56 0.10 -0.03 -0.04 2.97 2.44 1dqcA14 THR 62 H 0.17 0.12 0.15 -0.55 8.28 8.17 1dqcA14 THR 62 HA 0.03 0.17 0.61 -0.75 4.39 4.45 1dqcA14 THR 62 HB 0.03 -0.01 0.15 -0.04 4.32 4.44 1dqcA14 THR 62 HG23 0.05 0.03 -0.33 -0.04 1.22 0.92 1dqcA14 SER 63 H 0.06 0.02 0.01 -0.55 8.46 8.01 1dqcA14 SER 63 HA -0.10 0.33 0.64 -0.75 4.49 4.60 1dqcA14 SER 63 HB2 0.06 0.05 -0.20 -0.04 3.95 3.81 1dqcA14 SER 63 HB3 0.03 -0.14 -0.87 -0.04 3.93 2.91 1dqcA14 VAL 64 H -0.31 0.48 0.30 -0.55 8.24 8.16 1dqcA14 VAL 64 HA -0.06 0.07 0.32 -0.75 4.13 3.70 1dqcA14 VAL 64 HB -0.04 -0.00 0.11 -0.04 2.12 2.14 1dqcA14 VAL 64 HG13 -0.25 0.04 0.14 -0.04 0.97 0.86 1dqcA14 VAL 64 HG23 -0.14 0.02 0.07 -0.04 0.95 0.86 1dqcA14 ASN 65 H 0.01 -0.10 -0.92 -0.55 8.53 6.99 1dqcA14 ASN 65 HA 0.01 0.12 0.59 -0.75 4.76 4.73 1dqcA14 ASN 65 HB2 0.19 0.13 -0.05 -0.04 2.88 3.11 1dqcA14 ASN 65 HB3 0.16 -0.24 -0.52 -0.04 2.79 2.15 1dqcA14 ASN 65 HD21 -0.09 -0.04 -0.07 -0.04 7.03 6.78 1dqcA14 ASN 65 HD22 -0.23 0.05 -0.15 -0.04 7.74 7.36 1dqcA14 LYS 66 H -0.00 0.40 -0.01 -0.55 8.42 8.25 1dqcA14 LYS 66 HA 0.03 0.06 0.43 -0.75 4.32 4.09 1dqcA14 LYS 66 HB2 -0.00 -0.02 0.02 -0.04 1.87 1.82 1dqcA14 LYS 66 HB3 0.01 -0.00 0.10 -0.04 1.79 1.86 1dqcA14 LYS 66 HG2 0.00 0.14 -0.22 -0.04 1.46 1.33 1dqcA14 LYS 66 HG3 -0.00 0.03 -0.01 -0.04 1.46 1.44 1dqcA14 LYS 66 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.60 1dqcA14 LYS 66 HD3 0.02 -0.01 -0.05 -0.04 1.68 1.59 1dqcA14 LYS 66 HE2 0.00 0.00 -0.25 -0.04 2.99 2.71 1dqcA14 LYS 66 HE3 -0.01 -0.01 -0.13 -0.04 2.99 2.80 1dqcA14 GLU 67 H -0.04 -0.08 -0.68 -0.55 8.60 7.26 1dqcA14 GLU 67 HA -0.09 0.13 0.53 -0.75 4.29 4.10 1dqcA14 GLU 67 HB2 -0.17 0.03 -0.09 -0.04 2.09 1.81 1dqcA14 GLU 67 HB3 0.03 -0.06 0.04 -0.04 1.99 1.97 1dqcA14 GLU 67 HG2 -0.03 0.02 -0.14 -0.04 2.34 2.15 1dqcA14 GLU 67 HG3 -0.07 -0.03 -0.01 -0.04 2.34 2.19 1dqcA14 CYS 68 H -0.17 -0.07 0.16 -0.55 8.50 7.87 1dqcA14 CYS 68 HA 0.04 0.21 0.78 -0.75 4.58 4.86 1dqcA14 CYS 68 HB2 -0.08 -0.06 -0.08 -0.04 2.97 2.72 1dqcA14 CYS 68 HB3 -0.02 0.05 -0.05 -0.04 2.97 2.91 1dqcA14 HIS 69 H -0.15 -0.08 0.16 -0.55 8.41 7.79 1dqcA14 HIS 69 HA -0.02 0.23 0.52 -0.75 4.63 4.61 1dqcA14 HIS 69 HB2 -0.03 0.04 0.16 -0.04 3.26 3.39 1dqcA14 HIS 69 HB3 -0.02 0.01 0.10 -0.04 3.20 3.25 1dqcA14 HIS 69 HD2 -0.03 0.03 0.01 -0.04 6.97 6.94 1dqcA14 HIS 69 HE1 -0.10 -0.02 -0.04 -0.04 7.75 7.55 1dqcA14 LEU 70 H -0.02 -0.08 -0.85 -0.55 8.37 6.87 1dqcA14 LEU 70 HA -0.33 0.02 0.46 -0.75 4.35 3.74 1dqcA14 LEU 70 HB2 -0.76 -0.03 -0.00 -0.04 1.64 0.80 1dqcA14 LEU 70 HB3 -0.39 -0.15 -0.08 -0.04 1.64 0.98 1dqcA14 LEU 70 HG -3.69 0.06 -0.53 -0.04 1.64 -2.55 1dqcA14 LEU 70 HD13 -1.98 -0.02 -0.11 -0.04 0.93 -1.23 1dqcA14 LEU 70 HD23 -0.27 0.03 -0.32 -0.04 0.89 0.29 1dqcA14 TRP 71 H -0.09 -0.00 0.08 -0.55 7.97 7.41 1dqcA14 TRP 71 HA 0.01 -0.02 0.27 -0.75 4.62 4.11 1dqcA14 TRP 71 HB2 0.02 -0.14 0.17 -0.04 3.23 3.25 1dqcA14 TRP 71 HB3 0.02 -0.03 0.06 -0.04 3.23 3.24 1dqcA14 TRP 71 HD1 0.03 0.47 -0.39 -0.04 7.22 7.29 1dqcA14 TRP 71 HE1 0.04 0.04 -0.15 -0.04 10.20 10.09 1dqcA14 TRP 71 HE3 0.04 -0.02 -0.04 -0.04 7.59 7.53 1dqcA14 TRP 71 HZ2 0.06 -0.01 -0.04 -0.04 7.44 7.40 1dqcA14 TRP 71 HZ3 0.07 -0.02 -0.02 -0.04 7.13 7.12 1dqcA14 TRP 71 HH2 0.10 0.08 0.03 -0.04 7.19 7.36 1dqcA14 LYS 72 H 0.34 -0.02 0.12 -0.55 8.42 8.30 1dqcA14 LYS 72 HA 0.15 -0.09 0.35 -0.75 4.32 3.97 1dqcA14 LYS 72 HB2 0.02 -0.04 0.14 -0.04 1.87 1.95 1dqcA14 LYS 72 HB3 0.04 0.01 0.12 -0.04 1.79 1.91 1dqcA14 LYS 72 HG2 0.09 -0.01 -0.17 -0.04 1.46 1.33 1dqcA14 LYS 72 HG3 0.01 -0.03 0.01 -0.04 1.46 1.41 1dqcA14 LYS 72 HD2 0.02 -0.05 -0.06 -0.04 1.69 1.56 1dqcA14 LYS 72 HD3 -0.05 -0.00 -0.02 -0.04 1.68 1.56 1dqcA14 LYS 72 HE2 0.29 -0.03 -0.07 -0.04 2.99 3.15 1dqcA14 LYS 72 HE3 0.20 0.03 -0.43 -0.04 2.99 2.75 1dqcA14 THR 73 H 0.11 -0.02 0.11 -0.55 8.28 7.92 1dqcA14 THR 73 HA 0.13 0.16 0.42 -0.75 4.39 4.35 1dqcA14 THR 73 HB 0.13 0.42 -0.25 -0.04 4.32 4.58 1dqcA14 THR 73 HG23 0.07 -0.05 -0.06 -0.04 1.22 1.14