============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 3 0.840 4.099 -2.399 3.228 -99.200 -91.000 TRP 4 1.040 2.245 -0.476 -3.524 -99.200 -91.000 TRP6 4 1.020 4.477 -0.861 -2.904 -99.200 -91.000 HIS 7 0.900 3.302 3.430 3.173 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dx2A6 ILE 1 HA 0.04 -0.05 0.23 -0.75 4.18 3.65 2dx2A6 ILE 1 HB 0.19 -0.21 0.02 -0.04 1.89 1.85 2dx2A6 ILE 1 HG12 -0.21 0.06 0.01 -0.04 1.49 1.32 2dx2A6 ILE 1 HG13 -0.22 0.04 0.06 -0.04 1.21 1.06 2dx2A6 ILE 1 HG23 0.03 0.02 0.05 -0.04 0.93 0.99 2dx2A6 ILE 1 HD13 -0.21 -0.04 -0.10 -0.04 0.88 0.49 2dx2A6 ASN 2 H 0.12 0.07 0.17 -0.55 8.53 8.34 2dx2A6 ASN 2 HA 0.10 0.32 0.99 -0.75 4.76 5.40 2dx2A6 ASN 2 HB2 0.06 0.03 0.04 -0.04 2.88 2.97 2dx2A6 ASN 2 HB3 0.08 0.01 -0.03 -0.04 2.79 2.81 2dx2A6 ASN 2 HD21 0.07 -0.13 0.22 -0.04 7.03 7.15 2dx2A6 ASN 2 HD22 0.04 0.04 0.07 -0.04 7.74 7.85 2dx2A6 TYR 3 H 0.30 0.06 0.10 -0.55 8.29 8.20 2dx2A6 TYR 3 HA 0.06 0.13 0.39 -0.75 4.56 4.39 2dx2A6 TYR 3 HB2 0.08 0.05 0.11 -0.04 3.06 3.26 2dx2A6 TYR 3 HB3 0.20 0.00 0.08 -0.04 2.98 3.21 2dx2A6 TYR 3 HD2 0.20 0.01 -0.05 -0.04 7.15 7.26 2dx2A6 TYR 3 HE2 -0.03 0.04 -0.05 -0.04 6.85 6.77 2dx2A6 TRP 4 H 0.41 0.14 -0.68 -0.55 7.97 7.29 2dx2A6 TRP 4 HA -0.22 0.10 0.24 -0.75 4.62 3.99 2dx2A6 TRP 4 HB2 0.00 0.08 -0.08 -0.04 3.23 3.18 2dx2A6 TRP 4 HB3 -0.03 0.04 -0.14 -0.04 3.23 3.06 2dx2A6 TRP 4 HD1 -0.01 -0.01 -0.06 -0.04 7.22 7.10 2dx2A6 TRP 4 HE1 0.01 0.21 -0.02 -0.04 10.20 10.36 2dx2A6 TRP 4 HE3 0.15 -0.16 -0.16 -0.04 7.59 7.38 2dx2A6 TRP 4 HZ2 0.03 0.05 -0.03 -0.04 7.44 7.45 2dx2A6 TRP 4 HZ3 0.22 -0.02 -0.07 -0.04 7.13 7.22 2dx2A6 TRP 4 HH2 0.08 -0.00 -0.04 -0.04 7.19 7.19 2dx2A6 LEU 5 H 0.07 0.57 -0.46 -0.55 8.37 8.01 2dx2A6 LEU 5 HA -0.00 0.00 0.41 -0.75 4.35 4.01 2dx2A6 LEU 5 HB2 0.04 0.33 0.19 -0.04 1.64 2.15 2dx2A6 LEU 5 HB3 -0.01 0.00 -0.00 -0.04 1.64 1.59 2dx2A6 LEU 5 HG 0.01 -0.03 0.11 -0.04 1.64 1.68 2dx2A6 LEU 5 HD13 0.05 -0.02 0.02 -0.04 0.93 0.94 2dx2A6 LEU 5 HD23 0.02 0.01 0.04 -0.04 0.89 0.91 2dx2A6 ALA 6 H -0.34 0.76 -0.55 -0.55 8.40 7.72 2dx2A6 ALA 6 HA -0.22 0.10 0.64 -0.75 4.34 4.10 2dx2A6 ALA 6 HB3 -0.47 0.00 0.11 -0.04 1.41 1.01 2dx2A6 HIS 7 H -0.32 0.65 -0.29 -0.55 8.41 7.91 2dx2A6 HIS 7 HA -0.25 0.10 0.60 -0.75 4.63 4.33 2dx2A6 HIS 7 HB2 -0.80 -0.00 -0.06 -0.04 3.26 2.37 2dx2A6 HIS 7 HB3 -0.52 -0.06 0.14 -0.04 3.20 2.72 2dx2A6 HIS 7 HD2 -0.39 -0.03 -0.10 -0.04 6.97 6.40 2dx2A6 HIS 7 HE1 -0.08 -0.03 0.02 -0.04 7.75 7.62 2dx2A6 ALA 8 H -0.12 0.13 -0.05 -0.55 8.40 7.82 2dx2A6 ALA 8 HA -0.01 0.05 0.30 -0.75 4.34 3.94 2dx2A6 ALA 8 HB3 -0.00 0.03 0.10 -0.04 1.41 1.50 2dx2A6 LYS 9 H -0.03 0.11 -0.06 -0.55 8.42 7.89 2dx2A6 LYS 9 HA -0.01 0.05 0.29 -0.75 4.32 3.90 2dx2A6 LYS 9 HB2 -0.02 -0.04 0.05 -0.04 1.87 1.81 2dx2A6 LYS 9 HB3 -0.02 0.06 -0.09 -0.04 1.79 1.70 2dx2A6 LYS 9 HG2 -0.01 0.03 0.02 -0.04 1.46 1.47 2dx2A6 LYS 9 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.40 2dx2A6 LYS 9 HD2 -0.01 -0.00 -0.00 -0.04 1.69 1.64 2dx2A6 LYS 9 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.62 2dx2A6 LYS 9 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.93 2dx2A6 LYS 9 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2dx2A6 ALA 10 H -0.06 -0.11 -0.67 -0.55 8.40 7.02 2dx2A6 ALA 10 HA -0.10 -0.05 0.29 -0.75 4.34 3.73 2dx2A6 ALA 10 HB3 -0.22 -0.08 0.10 -0.04 1.41 1.16 2dx2A6 GLY 11 H -0.15 0.57 -0.12 -0.55 8.43 8.18 2dx2A6 GLY 11 HA2 -0.00 0.08 0.20 -0.51 4.01 3.78 2dx2A6 GLY 11 HA3 -0.04 -0.01 0.26 -0.51 4.01 3.71