============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 3 0.840 -0.986 -7.773 -5.198 -99.200 -91.000 TRP 4 1.040 -6.911 -4.565 -4.602 -99.200 -91.000 TRP6 4 1.020 -5.533 -3.413 -6.114 -99.200 -91.000 HIS 7 0.900 1.395 -6.285 -3.029 -99.200 -91.000 TYR 12 0.840 0.918 4.555 3.012 -99.200 -91.000 HIS 15 0.900 0.019 6.565 -4.215 -99.200 -91.000 TRP 16 1.040 4.134 8.711 3.165 -99.200 -91.000 TRP6 16 1.020 4.576 10.790 4.162 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dx3A4 ILE 1 HA 0.00 -0.01 0.17 -0.75 4.18 3.58 2dx3A4 ILE 1 HB -0.02 -0.04 0.12 -0.04 1.89 1.91 2dx3A4 ILE 1 HG12 -0.00 0.02 0.03 -0.04 1.49 1.50 2dx3A4 ILE 1 HG13 -0.00 0.01 0.04 -0.04 1.21 1.22 2dx3A4 ILE 1 HG23 -0.00 0.03 -0.01 -0.04 0.93 0.91 2dx3A4 ILE 1 HD13 -0.01 0.00 0.02 -0.04 0.88 0.85 2dx3A4 ASN 2 H -0.02 0.29 0.10 -0.55 8.53 8.35 2dx3A4 ASN 2 HA 0.00 0.21 0.63 -0.75 4.76 4.85 2dx3A4 ASN 2 HB2 0.04 0.17 -0.27 -0.04 2.88 2.77 2dx3A4 ASN 2 HB3 0.05 -0.29 -0.06 -0.04 2.79 2.44 2dx3A4 ASN 2 HD21 0.07 0.10 -0.01 -0.04 7.03 7.15 2dx3A4 ASN 2 HD22 0.12 0.03 0.05 -0.04 7.74 7.90 2dx3A4 TYR 3 H -0.06 0.23 0.17 -0.55 8.29 8.08 2dx3A4 TYR 3 HA -0.51 0.22 0.74 -0.75 4.56 4.25 2dx3A4 TYR 3 HB2 -0.42 0.08 0.08 -0.04 3.06 2.76 2dx3A4 TYR 3 HB3 -0.81 0.03 0.05 -0.04 2.98 2.21 2dx3A4 TYR 3 HD2 -0.71 -0.00 -0.04 -0.04 7.15 6.36 2dx3A4 TYR 3 HE2 -0.11 0.03 0.01 -0.04 6.85 6.75 2dx3A4 TRP 4 H 0.08 0.07 0.03 -0.55 7.97 7.60 2dx3A4 TRP 4 HA 0.09 0.19 0.82 -0.75 4.62 4.96 2dx3A4 TRP 4 HB2 0.03 0.01 0.10 -0.04 3.23 3.34 2dx3A4 TRP 4 HB3 0.04 0.10 0.03 -0.04 3.23 3.36 2dx3A4 TRP 4 HD1 0.03 0.03 0.03 -0.04 7.22 7.26 2dx3A4 TRP 4 HE1 0.00 0.05 -0.00 -0.04 10.20 10.21 2dx3A4 TRP 4 HE3 0.11 -0.09 0.11 -0.04 7.59 7.68 2dx3A4 TRP 4 HZ2 0.01 0.03 -0.01 -0.04 7.44 7.42 2dx3A4 TRP 4 HZ3 0.14 0.03 -0.00 -0.04 7.13 7.25 2dx3A4 TRP 4 HH2 0.07 0.03 -0.01 -0.04 7.19 7.24 2dx3A4 LEU 5 H 0.14 0.03 -0.14 -0.55 8.37 7.85 2dx3A4 LEU 5 HA 0.08 0.22 0.58 -0.75 4.35 4.48 2dx3A4 LEU 5 HB2 0.05 0.02 0.04 -0.04 1.64 1.70 2dx3A4 LEU 5 HB3 0.03 0.09 0.13 -0.04 1.64 1.85 2dx3A4 LEU 5 HG 0.05 0.09 -0.02 -0.04 1.64 1.72 2dx3A4 LEU 5 HD13 0.13 -0.03 -0.27 -0.04 0.93 0.71 2dx3A4 LEU 5 HD23 0.11 -0.01 -0.01 -0.04 0.89 0.94 2dx3A4 ALA 6 H 0.03 -0.18 -1.03 -0.55 8.40 6.68 2dx3A4 ALA 6 HA 0.00 0.24 0.76 -0.75 4.34 4.59 2dx3A4 ALA 6 HB3 -0.07 0.03 0.04 -0.04 1.41 1.37 2dx3A4 HIS 7 H -0.04 0.25 -0.05 -0.55 8.41 8.02 2dx3A4 HIS 7 HA -0.09 0.18 0.82 -0.75 4.63 4.78 2dx3A4 HIS 7 HB2 -0.27 0.26 0.26 -0.04 3.26 3.48 2dx3A4 HIS 7 HB3 -0.13 0.02 0.10 -0.04 3.20 3.15 2dx3A4 HIS 7 HD2 -0.30 -0.13 -0.37 -0.04 6.97 6.13 2dx3A4 HIS 7 HE1 -0.46 0.02 0.01 -0.04 7.75 7.28 2dx3A4 ALA 8 H 0.23 0.12 0.12 -0.55 8.40 8.32 2dx3A4 ALA 8 HA 0.30 0.13 0.44 -0.75 4.34 4.46 2dx3A4 ALA 8 HB3 0.41 -0.03 0.18 -0.04 1.41 1.93 2dx3A4 LYS 9 H 0.08 -0.17 -0.80 -0.55 8.42 6.98 2dx3A4 LYS 9 HA -0.15 0.25 0.74 -0.75 4.32 4.40 2dx3A4 LYS 9 HB2 -0.02 -0.12 -0.27 -0.04 1.87 1.42 2dx3A4 LYS 9 HB3 -0.10 0.08 -0.21 -0.04 1.79 1.52 2dx3A4 LYS 9 HG2 -0.32 0.02 -0.04 -0.04 1.46 1.08 2dx3A4 LYS 9 HG3 -0.10 0.01 -0.05 -0.04 1.46 1.28 2dx3A4 LYS 9 HD2 -0.04 0.03 -0.05 -0.04 1.69 1.59 2dx3A4 LYS 9 HD3 -0.10 0.02 -0.07 -0.04 1.68 1.49 2dx3A4 LYS 9 HE2 -0.10 0.01 -0.03 -0.04 2.99 2.83 2dx3A4 LYS 9 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.86 2dx3A4 ALA 10 H -0.01 0.27 -0.20 -0.55 8.40 7.91 2dx3A4 ALA 10 HA -0.04 0.15 0.57 -0.75 4.34 4.26 2dx3A4 ALA 10 HB3 -0.01 0.04 0.15 -0.04 1.41 1.55 2dx3A4 GLY 11 H 0.11 0.33 -0.09 -0.55 8.43 8.23 2dx3A4 GLY 11 HA2 0.12 0.06 0.56 -0.51 4.01 4.23 2dx3A4 GLY 11 HA3 0.13 0.12 0.42 -0.51 4.01 4.17 2dx3A4 TYR 12 H 0.49 0.23 -1.22 -0.55 8.29 7.24 2dx3A4 TYR 12 HA 0.44 0.09 0.55 -0.75 4.56 4.89 2dx3A4 TYR 12 HB2 0.14 -0.05 0.14 -0.04 3.06 3.25 2dx3A4 TYR 12 HB3 0.15 0.15 -0.16 -0.04 2.98 3.08 2dx3A4 TYR 12 HD2 0.11 -0.08 -0.17 -0.04 7.15 6.97 2dx3A4 TYR 12 HE2 0.05 -0.04 -0.01 -0.04 6.85 6.81 2dx3A4 ILE 13 H 0.29 0.20 -0.73 -0.55 8.25 7.45 2dx3A4 ILE 13 HA 0.13 0.07 0.86 -0.75 4.18 4.48 2dx3A4 ILE 13 HB -0.01 0.05 -0.11 -0.04 1.89 1.78 2dx3A4 ILE 13 HG12 0.11 -0.01 0.00 -0.04 1.49 1.55 2dx3A4 ILE 13 HG13 0.22 0.25 0.09 -0.04 1.21 1.73 2dx3A4 ILE 13 HG23 0.45 0.07 0.02 -0.04 0.93 1.43 2dx3A4 ILE 13 HD13 0.01 -0.04 -0.31 -0.04 0.88 0.50 2dx3A4 VAL 14 H -0.02 0.27 -0.20 -0.55 8.24 7.74 2dx3A4 VAL 14 HA -0.14 0.12 0.45 -0.75 4.13 3.81 2dx3A4 VAL 14 HB -0.60 0.05 0.03 -0.04 2.12 1.56 2dx3A4 VAL 14 HG13 -0.17 -0.00 0.03 -0.04 0.97 0.79 2dx3A4 VAL 14 HG23 -0.05 0.05 0.03 -0.04 0.95 0.93 2dx3A4 HIS 15 H 0.06 0.00 -0.41 -0.55 8.41 7.52 2dx3A4 HIS 15 HA 0.01 0.24 0.83 -0.75 4.63 4.96 2dx3A4 HIS 15 HB2 0.06 0.04 -0.06 -0.04 3.26 3.26 2dx3A4 HIS 15 HB3 0.04 0.01 0.04 -0.04 3.20 3.25 2dx3A4 HIS 15 HD2 0.05 0.02 -0.07 -0.04 6.97 6.92 2dx3A4 HIS 15 HE1 0.16 0.09 0.03 -0.04 7.75 7.98 2dx3A4 TRP 16 H 0.15 -0.15 -0.34 -0.55 7.97 7.09 2dx3A4 TRP 16 HA -0.07 0.17 0.81 -0.75 4.62 4.78 2dx3A4 TRP 16 HB2 -0.26 -0.02 0.10 -0.04 3.23 3.00 2dx3A4 TRP 16 HB3 -0.41 0.28 0.34 -0.04 3.23 3.41 2dx3A4 TRP 16 HD1 -0.39 -0.02 0.10 -0.04 7.22 6.87 2dx3A4 TRP 16 HE1 -0.01 -0.03 0.00 -0.04 10.20 10.12 2dx3A4 TRP 16 HE3 -0.07 0.02 -0.03 -0.04 7.59 7.47 2dx3A4 TRP 16 HZ2 -0.01 -0.02 -0.07 -0.04 7.44 7.31 2dx3A4 TRP 16 HZ3 -0.03 -0.02 -0.04 -0.04 7.13 7.00 2dx3A4 TRP 16 HH2 -0.01 -0.03 -0.05 -0.04 7.19 7.06 2dx3A4 THR 17 H -0.80 0.16 0.25 -0.55 8.28 7.34 2dx3A4 THR 17 HA -0.57 0.06 0.32 -0.75 4.39 3.44 2dx3A4 THR 17 HB -2.43 0.04 -0.58 -0.04 4.32 1.31 2dx3A4 THR 17 HG23 -0.99 -0.04 -0.16 -0.04 1.22 -0.01 2dx3A4 ALA 18 H -0.34 0.11 0.05 -0.55 8.40 7.67 2dx3A4 ALA 18 HA -0.11 0.12 0.29 -0.75 4.34 3.89 2dx3A4 ALA 18 HB3 -0.05 0.03 -0.06 -0.04 1.41 1.29