============================================================================= 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 -0.867 -7.606 -5.422 -99.200 -91.000 TRP 4 1.040 -6.812 -4.477 -4.567 -99.200 -91.000 TRP6 4 1.020 -5.471 -3.201 -6.012 -99.200 -91.000 HIS 7 0.900 1.383 -6.184 -3.071 -99.200 -91.000 TYR 12 0.840 0.900 4.477 3.348 -99.200 -91.000 HIS 15 0.900 0.352 5.868 -4.405 -99.200 -91.000 TRP 16 1.040 4.069 9.217 3.000 -99.200 -91.000 TRP6 16 1.020 4.115 11.376 3.921 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dx3A6 ILE 1 HA -0.01 -0.13 0.22 -0.75 4.18 3.50 2dx3A6 ILE 1 HB -0.00 -0.00 0.05 -0.04 1.89 1.89 2dx3A6 ILE 1 HG12 0.00 0.02 -0.04 -0.04 1.49 1.42 2dx3A6 ILE 1 HG13 0.01 -0.03 -0.36 -0.04 1.21 0.79 2dx3A6 ILE 1 HG23 -0.00 0.01 0.05 -0.04 0.93 0.95 2dx3A6 ILE 1 HD13 0.00 -0.04 0.01 -0.04 0.88 0.81 2dx3A6 ASN 2 H -0.01 0.05 0.04 -0.55 8.53 8.07 2dx3A6 ASN 2 HA -0.00 0.01 0.39 -0.75 4.76 4.40 2dx3A6 ASN 2 HB2 0.02 0.24 -0.46 -0.04 2.88 2.63 2dx3A6 ASN 2 HB3 0.03 -0.34 0.09 -0.04 2.79 2.53 2dx3A6 ASN 2 HD21 0.04 0.08 -0.08 -0.04 7.03 7.02 2dx3A6 ASN 2 HD22 0.06 0.04 0.01 -0.04 7.74 7.81 2dx3A6 TYR 3 H -0.08 0.12 0.19 -0.55 8.29 7.97 2dx3A6 TYR 3 HA -0.59 0.29 0.84 -0.75 4.56 4.35 2dx3A6 TYR 3 HB2 -0.43 0.03 0.03 -0.04 3.06 2.65 2dx3A6 TYR 3 HB3 -0.84 0.02 0.03 -0.04 2.98 2.15 2dx3A6 TYR 3 HD2 -0.74 -0.00 -0.02 -0.04 7.15 6.35 2dx3A6 TYR 3 HE2 -0.08 0.03 0.01 -0.04 6.85 6.77 2dx3A6 TRP 4 H 0.07 0.01 0.12 -0.55 7.97 7.63 2dx3A6 TRP 4 HA 0.06 0.21 0.92 -0.75 4.62 5.05 2dx3A6 TRP 4 HB2 0.02 0.00 0.12 -0.04 3.23 3.34 2dx3A6 TRP 4 HB3 0.03 0.10 0.04 -0.04 3.23 3.36 2dx3A6 TRP 4 HD1 0.02 0.01 0.03 -0.04 7.22 7.24 2dx3A6 TRP 4 HE1 0.01 0.04 -0.01 -0.04 10.20 10.20 2dx3A6 TRP 4 HE3 0.10 -0.08 0.12 -0.04 7.59 7.69 2dx3A6 TRP 4 HZ2 0.02 0.02 -0.01 -0.04 7.44 7.43 2dx3A6 TRP 4 HZ3 0.13 0.03 0.00 -0.04 7.13 7.25 2dx3A6 TRP 4 HH2 0.08 0.03 -0.01 -0.04 7.19 7.25 2dx3A6 LEU 5 H 0.13 0.03 -0.01 -0.55 8.37 7.97 2dx3A6 LEU 5 HA 0.08 0.20 0.61 -0.75 4.35 4.47 2dx3A6 LEU 5 HB2 0.04 0.12 0.10 -0.04 1.64 1.86 2dx3A6 LEU 5 HB3 0.03 0.08 0.16 -0.04 1.64 1.87 2dx3A6 LEU 5 HG 0.05 0.08 0.00 -0.04 1.64 1.73 2dx3A6 LEU 5 HD13 0.12 -0.04 -0.25 -0.04 0.93 0.72 2dx3A6 LEU 5 HD23 0.11 -0.03 0.02 -0.04 0.89 0.95 2dx3A6 ALA 6 H 0.03 -0.24 -1.00 -0.55 8.40 6.63 2dx3A6 ALA 6 HA -0.00 0.24 0.72 -0.75 4.34 4.54 2dx3A6 ALA 6 HB3 -0.04 0.10 -0.11 -0.04 1.41 1.32 2dx3A6 HIS 7 H -0.06 0.16 -0.16 -0.55 8.41 7.81 2dx3A6 HIS 7 HA -0.10 0.18 0.78 -0.75 4.63 4.74 2dx3A6 HIS 7 HB2 -0.33 0.31 0.25 -0.04 3.26 3.45 2dx3A6 HIS 7 HB3 -0.17 0.01 0.10 -0.04 3.20 3.10 2dx3A6 HIS 7 HD2 -0.29 -0.11 -0.38 -0.04 6.97 6.15 2dx3A6 HIS 7 HE1 -0.51 0.00 0.01 -0.04 7.75 7.21 2dx3A6 ALA 8 H 0.21 0.10 0.06 -0.55 8.40 8.22 2dx3A6 ALA 8 HA 0.29 0.13 0.45 -0.75 4.34 4.45 2dx3A6 ALA 8 HB3 0.39 -0.03 0.19 -0.04 1.41 1.91 2dx3A6 LYS 9 H 0.07 -0.15 -0.82 -0.55 8.42 6.96 2dx3A6 LYS 9 HA -0.18 0.24 0.75 -0.75 4.32 4.37 2dx3A6 LYS 9 HB2 -0.03 -0.13 -0.32 -0.04 1.87 1.35 2dx3A6 LYS 9 HB3 -0.12 0.10 -0.20 -0.04 1.79 1.53 2dx3A6 LYS 9 HG2 -0.27 0.03 0.01 -0.04 1.46 1.18 2dx3A6 LYS 9 HG3 -0.07 -0.03 -0.08 -0.04 1.46 1.25 2dx3A6 LYS 9 HD2 -0.07 0.10 -0.06 -0.04 1.69 1.62 2dx3A6 LYS 9 HD3 -0.16 0.00 -0.08 -0.04 1.68 1.40 2dx3A6 LYS 9 HE2 -0.11 -0.00 -0.02 -0.04 2.99 2.81 2dx3A6 LYS 9 HE3 -0.06 -0.03 -0.02 -0.04 2.99 2.85 2dx3A6 ALA 10 H -0.01 0.30 -0.19 -0.55 8.40 7.95 2dx3A6 ALA 10 HA -0.03 0.15 0.59 -0.75 4.34 4.29 2dx3A6 ALA 10 HB3 -0.01 0.04 0.13 -0.04 1.41 1.53 2dx3A6 GLY 11 H 0.12 0.34 -0.08 -0.55 8.43 8.27 2dx3A6 GLY 11 HA2 0.13 0.05 0.58 -0.51 4.01 4.25 2dx3A6 GLY 11 HA3 0.15 0.12 0.43 -0.51 4.01 4.20 2dx3A6 TYR 12 H 0.50 0.22 -1.23 -0.55 8.29 7.23 2dx3A6 TYR 12 HA 0.45 0.09 0.55 -0.75 4.56 4.90 2dx3A6 TYR 12 HB2 0.08 -0.04 0.13 -0.04 3.06 3.19 2dx3A6 TYR 12 HB3 0.12 0.14 -0.18 -0.04 2.98 3.02 2dx3A6 TYR 12 HD2 0.08 -0.07 -0.18 -0.04 7.15 6.93 2dx3A6 TYR 12 HE2 -0.01 -0.05 -0.01 -0.04 6.85 6.74 2dx3A6 ILE 13 H 0.29 0.13 -0.71 -0.55 8.25 7.41 2dx3A6 ILE 13 HA 0.25 0.10 1.00 -0.75 4.18 4.77 2dx3A6 ILE 13 HB 0.11 0.32 0.21 -0.04 1.89 2.50 2dx3A6 ILE 13 HG12 0.15 -0.01 0.06 -0.04 1.49 1.65 2dx3A6 ILE 13 HG13 0.26 0.19 0.11 -0.04 1.21 1.73 2dx3A6 ILE 13 HG23 0.36 0.03 -0.05 -0.04 0.93 1.23 2dx3A6 ILE 13 HD13 0.03 -0.04 -0.16 -0.04 0.88 0.67 2dx3A6 VAL 14 H -0.03 0.22 -0.03 -0.55 8.24 7.86 2dx3A6 VAL 14 HA -0.13 0.11 0.37 -0.75 4.13 3.73 2dx3A6 VAL 14 HB -0.52 0.10 0.08 -0.04 2.12 1.74 2dx3A6 VAL 14 HG13 -0.17 -0.00 0.01 -0.04 0.97 0.77 2dx3A6 VAL 14 HG23 -0.06 0.01 0.04 -0.04 0.95 0.89 2dx3A6 HIS 15 H 0.09 -0.06 -0.59 -0.55 8.41 7.30 2dx3A6 HIS 15 HA 0.02 0.23 0.81 -0.75 4.63 4.94 2dx3A6 HIS 15 HB2 0.07 0.04 -0.10 -0.04 3.26 3.24 2dx3A6 HIS 15 HB3 0.05 0.01 0.02 -0.04 3.20 3.24 2dx3A6 HIS 15 HD2 0.12 -0.09 -0.22 -0.04 6.97 6.74 2dx3A6 HIS 15 HE1 0.12 -0.03 -0.03 -0.04 7.75 7.77 2dx3A6 TRP 16 H 0.20 -0.15 -0.44 -0.55 7.97 7.03 2dx3A6 TRP 16 HA -0.05 0.15 0.78 -0.75 4.62 4.74 2dx3A6 TRP 16 HB2 -0.22 -0.02 0.11 -0.04 3.23 3.06 2dx3A6 TRP 16 HB3 -0.30 0.26 0.35 -0.04 3.23 3.51 2dx3A6 TRP 16 HD1 -0.28 0.02 0.17 -0.04 7.22 7.09 2dx3A6 TRP 16 HE1 -0.05 -0.02 -0.01 -0.04 10.20 10.08 2dx3A6 TRP 16 HE3 -0.06 0.02 -0.02 -0.04 7.59 7.48 2dx3A6 TRP 16 HZ2 -0.02 -0.02 -0.03 -0.04 7.44 7.32 2dx3A6 TRP 16 HZ3 -0.03 -0.02 -0.03 -0.04 7.13 7.01 2dx3A6 TRP 16 HH2 -0.02 -0.03 -0.03 -0.04 7.19 7.08 2dx3A6 THR 17 H -0.72 0.20 0.30 -0.55 8.28 7.52 2dx3A6 THR 17 HA -0.66 0.11 0.57 -0.75 4.39 3.66 2dx3A6 THR 17 HB -3.75 -0.01 -0.31 -0.04 4.32 0.21 2dx3A6 THR 17 HG23 -0.54 -0.01 -0.13 -0.04 1.22 0.50 2dx3A6 ALA 18 H -0.32 0.25 0.04 -0.55 8.40 7.82 2dx3A6 ALA 18 HA -0.12 0.07 0.18 -0.75 4.34 3.72 2dx3A6 ALA 18 HB3 -0.09 0.04 -0.09 -0.04 1.41 1.23