============================================================================= 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 4.069 -2.595 3.371 -99.200 -91.000 TRP 4 1.040 2.730 -0.874 -3.468 -99.200 -91.000 TRP6 4 1.020 4.879 -1.401 -2.681 -99.200 -91.000 HIS 7 0.900 3.989 2.608 2.859 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dx2A9 ILE 1 HA 0.01 -0.03 0.16 -0.75 4.18 3.57 2dx2A9 ILE 1 HB -0.21 0.08 0.05 -0.04 1.89 1.77 2dx2A9 ILE 1 HG12 0.13 -0.18 0.14 -0.04 1.49 1.54 2dx2A9 ILE 1 HG13 -0.03 0.11 0.05 -0.04 1.21 1.30 2dx2A9 ILE 1 HG23 -0.18 -0.06 -0.11 -0.04 0.93 0.54 2dx2A9 ILE 1 HD13 0.09 -0.03 -0.00 -0.04 0.88 0.89 2dx2A9 ASN 2 H 0.16 -0.12 0.15 -0.55 8.53 8.18 2dx2A9 ASN 2 HA 0.09 0.21 0.56 -0.75 4.76 4.87 2dx2A9 ASN 2 HB2 0.06 0.22 -0.06 -0.04 2.88 3.07 2dx2A9 ASN 2 HB3 0.10 -0.07 -0.02 -0.04 2.79 2.76 2dx2A9 ASN 2 HD21 0.06 0.01 -0.06 -0.04 7.03 7.00 2dx2A9 ASN 2 HD22 0.07 -0.00 -0.07 -0.04 7.74 7.70 2dx2A9 TYR 3 H 0.30 0.16 0.19 -0.55 8.29 8.38 2dx2A9 TYR 3 HA 0.09 0.13 0.38 -0.75 4.56 4.41 2dx2A9 TYR 3 HB2 0.11 0.08 0.14 -0.04 3.06 3.35 2dx2A9 TYR 3 HB3 0.22 -0.04 0.14 -0.04 2.98 3.26 2dx2A9 TYR 3 HD2 0.21 -0.00 0.03 -0.04 7.15 7.34 2dx2A9 TYR 3 HE2 0.07 0.04 -0.03 -0.04 6.85 6.89 2dx2A9 TRP 4 H 0.38 -0.03 -0.65 -0.55 7.97 7.12 2dx2A9 TRP 4 HA -0.29 0.10 0.29 -0.75 4.62 3.96 2dx2A9 TRP 4 HB2 -0.03 -0.07 -0.04 -0.04 3.23 3.05 2dx2A9 TRP 4 HB3 -0.05 0.09 -0.14 -0.04 3.23 3.09 2dx2A9 TRP 4 HD1 -0.03 0.04 -0.07 -0.04 7.22 7.12 2dx2A9 TRP 4 HE1 -0.03 0.04 -0.03 -0.04 10.20 10.14 2dx2A9 TRP 4 HE3 -0.07 -0.17 -0.10 -0.04 7.59 7.21 2dx2A9 TRP 4 HZ2 -0.03 0.02 -0.02 -0.04 7.44 7.37 2dx2A9 TRP 4 HZ3 0.11 -0.01 -0.04 -0.04 7.13 7.15 2dx2A9 TRP 4 HH2 0.00 0.01 -0.02 -0.04 7.19 7.13 2dx2A9 LEU 5 H 0.11 0.76 -0.26 -0.55 8.37 8.43 2dx2A9 LEU 5 HA 0.01 0.02 0.39 -0.75 4.35 4.01 2dx2A9 LEU 5 HB2 0.06 0.28 0.18 -0.04 1.64 2.11 2dx2A9 LEU 5 HB3 0.02 -0.01 -0.02 -0.04 1.64 1.59 2dx2A9 LEU 5 HG 0.01 -0.03 0.10 -0.04 1.64 1.68 2dx2A9 LEU 5 HD13 0.05 -0.00 0.02 -0.04 0.93 0.96 2dx2A9 LEU 5 HD23 0.03 0.00 0.03 -0.04 0.89 0.91 2dx2A9 ALA 6 H -0.19 0.80 -0.52 -0.55 8.40 7.93 2dx2A9 ALA 6 HA -0.17 0.07 0.57 -0.75 4.34 4.05 2dx2A9 ALA 6 HB3 -0.17 -0.02 0.11 -0.04 1.41 1.29 2dx2A9 HIS 7 H -0.32 0.82 -0.19 -0.55 8.41 8.18 2dx2A9 HIS 7 HA -0.23 0.11 0.80 -0.75 4.63 4.55 2dx2A9 HIS 7 HB2 -0.89 0.00 0.05 -0.04 3.26 2.39 2dx2A9 HIS 7 HB3 -0.48 -0.01 0.15 -0.04 3.20 2.82 2dx2A9 HIS 7 HD2 -1.04 -0.04 -0.14 -0.04 6.97 5.70 2dx2A9 HIS 7 HE1 -0.05 -0.03 -0.02 -0.04 7.75 7.61 2dx2A9 ALA 8 H -0.13 0.13 -0.20 -0.55 8.40 7.66 2dx2A9 ALA 8 HA -0.03 0.05 0.31 -0.75 4.34 3.91 2dx2A9 ALA 8 HB3 -0.01 -0.02 0.11 -0.04 1.41 1.44 2dx2A9 LYS 9 H -0.04 0.07 -0.04 -0.55 8.42 7.86 2dx2A9 LYS 9 HA -0.02 0.02 0.27 -0.75 4.32 3.84 2dx2A9 LYS 9 HB2 -0.04 -0.04 0.04 -0.04 1.87 1.79 2dx2A9 LYS 9 HB3 -0.03 0.01 -0.08 -0.04 1.79 1.65 2dx2A9 LYS 9 HG2 -0.02 -0.01 0.01 -0.04 1.46 1.40 2dx2A9 LYS 9 HG3 -0.01 0.02 0.04 -0.04 1.46 1.46 2dx2A9 LYS 9 HD2 -0.03 -0.01 0.06 -0.04 1.69 1.67 2dx2A9 LYS 9 HD3 -0.02 0.00 0.02 -0.04 1.68 1.64 2dx2A9 LYS 9 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 2dx2A9 LYS 9 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.95 2dx2A9 ALA 10 H -0.06 -0.11 -0.69 -0.55 8.40 7.00 2dx2A9 ALA 10 HA -0.04 -0.14 0.30 -0.75 4.34 3.71 2dx2A9 ALA 10 HB3 -0.07 -0.07 0.06 -0.04 1.41 1.29 2dx2A9 GLY 11 H -0.03 -0.01 0.12 -0.55 8.43 7.97 2dx2A9 GLY 11 HA2 -0.02 0.00 0.19 -0.51 4.01 3.67 2dx2A9 GLY 11 HA3 -0.01 0.23 0.45 -0.51 4.01 4.17