============================================================================= 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 4.074 -3.233 3.487 -99.200 -91.000 TRP 4 1.040 2.779 -0.543 -2.949 -99.200 -91.000 TRP6 4 1.020 4.869 -0.878 -1.933 -99.200 -91.000 HIS 7 0.900 3.820 2.503 2.942 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dx2A10 ILE 1 HA 0.00 0.04 0.17 -0.75 4.18 3.64 2dx2A10 ILE 1 HB 0.16 -0.19 -0.01 -0.04 1.89 1.81 2dx2A10 ILE 1 HG12 -0.34 0.04 0.03 -0.04 1.49 1.18 2dx2A10 ILE 1 HG13 -0.34 0.06 0.04 -0.04 1.21 0.93 2dx2A10 ILE 1 HG23 0.01 0.01 0.10 -0.04 0.93 1.01 2dx2A10 ILE 1 HD13 -1.32 0.00 -0.00 -0.04 0.88 -0.48 2dx2A10 ASN 2 H 0.09 0.15 0.12 -0.55 8.53 8.35 2dx2A10 ASN 2 HA 0.09 0.16 0.44 -0.75 4.76 4.69 2dx2A10 ASN 2 HB2 0.08 0.06 0.08 -0.04 2.88 3.06 2dx2A10 ASN 2 HB3 0.07 0.03 0.15 -0.04 2.79 3.00 2dx2A10 ASN 2 HD21 0.14 0.01 -0.06 -0.04 7.03 7.07 2dx2A10 ASN 2 HD22 0.11 0.03 -0.15 -0.04 7.74 7.68 2dx2A10 TYR 3 H 0.31 0.10 -0.04 -0.55 8.29 8.11 2dx2A10 TYR 3 HA 0.11 0.16 0.52 -0.75 4.56 4.60 2dx2A10 TYR 3 HB2 0.12 0.04 0.07 -0.04 3.06 3.25 2dx2A10 TYR 3 HB3 0.20 -0.02 0.06 -0.04 2.98 3.18 2dx2A10 TYR 3 HD2 0.31 0.00 -0.06 -0.04 7.15 7.37 2dx2A10 TYR 3 HE2 0.23 0.03 -0.04 -0.04 6.85 7.03 2dx2A10 TRP 4 H 0.40 0.10 -0.68 -0.55 7.97 7.24 2dx2A10 TRP 4 HA -0.16 0.06 0.33 -0.75 4.62 4.10 2dx2A10 TRP 4 HB2 0.03 0.02 0.05 -0.04 3.23 3.29 2dx2A10 TRP 4 HB3 -0.01 0.09 -0.07 -0.04 3.23 3.20 2dx2A10 TRP 4 HD1 0.00 -0.00 -0.04 -0.04 7.22 7.14 2dx2A10 TRP 4 HE1 0.00 0.15 -0.01 -0.04 10.20 10.30 2dx2A10 TRP 4 HE3 0.15 -0.15 -0.19 -0.04 7.59 7.37 2dx2A10 TRP 4 HZ2 -0.02 0.03 -0.01 -0.04 7.44 7.40 2dx2A10 TRP 4 HZ3 0.28 -0.03 -0.06 -0.04 7.13 7.28 2dx2A10 TRP 4 HH2 0.01 -0.01 -0.02 -0.04 7.19 7.13 2dx2A10 LEU 5 H 0.09 0.33 -0.64 -0.55 8.37 7.60 2dx2A10 LEU 5 HA -0.00 0.02 0.36 -0.75 4.35 3.97 2dx2A10 LEU 5 HB2 0.04 0.39 0.17 -0.04 1.64 2.19 2dx2A10 LEU 5 HB3 -0.02 -0.03 -0.01 -0.04 1.64 1.54 2dx2A10 LEU 5 HG 0.00 -0.05 0.08 -0.04 1.64 1.63 2dx2A10 LEU 5 HD13 0.05 0.01 0.02 -0.04 0.93 0.97 2dx2A10 LEU 5 HD23 0.03 -0.00 0.06 -0.04 0.89 0.93 2dx2A10 ALA 6 H -0.27 0.48 -0.60 -0.55 8.40 7.46 2dx2A10 ALA 6 HA -0.25 0.08 0.52 -0.75 4.34 3.93 2dx2A10 ALA 6 HB3 -0.46 0.00 0.08 -0.04 1.41 0.98 2dx2A10 HIS 7 H -0.37 0.68 -0.29 -0.55 8.41 7.88 2dx2A10 HIS 7 HA -0.31 0.15 0.85 -0.75 4.63 4.57 2dx2A10 HIS 7 HB2 -1.19 0.04 0.07 -0.04 3.26 2.13 2dx2A10 HIS 7 HB3 -0.63 -0.03 0.16 -0.04 3.20 2.65 2dx2A10 HIS 7 HD2 -0.91 0.01 -0.11 -0.04 6.97 5.91 2dx2A10 HIS 7 HE1 -0.13 -0.02 -0.03 -0.04 7.75 7.53 2dx2A10 ALA 8 H -0.17 0.20 -0.29 -0.55 8.40 7.60 2dx2A10 ALA 8 HA -0.03 0.05 0.29 -0.75 4.34 3.89 2dx2A10 ALA 8 HB3 -0.03 0.07 0.11 -0.04 1.41 1.51 2dx2A10 LYS 9 H -0.06 0.13 -0.05 -0.55 8.42 7.88 2dx2A10 LYS 9 HA -0.03 0.03 0.26 -0.75 4.32 3.83 2dx2A10 LYS 9 HB2 -0.06 -0.03 0.04 -0.04 1.87 1.78 2dx2A10 LYS 9 HB3 -0.04 0.05 -0.08 -0.04 1.79 1.68 2dx2A10 LYS 9 HG2 -0.03 -0.03 0.04 -0.04 1.46 1.40 2dx2A10 LYS 9 HG3 -0.03 0.00 0.02 -0.04 1.46 1.41 2dx2A10 LYS 9 HD2 -0.02 0.00 -0.01 -0.04 1.69 1.62 2dx2A10 LYS 9 HD3 -0.02 0.04 0.02 -0.04 1.68 1.67 2dx2A10 LYS 9 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 2dx2A10 LYS 9 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92 2dx2A10 ALA 10 H -0.09 -0.07 -0.69 -0.55 8.40 7.01 2dx2A10 ALA 10 HA -0.05 -0.07 0.30 -0.75 4.34 3.77 2dx2A10 ALA 10 HB3 -0.10 -0.06 0.09 -0.04 1.41 1.30 2dx2A10 GLY 11 H -0.09 0.53 -0.00 -0.55 8.43 8.32 2dx2A10 GLY 11 HA2 0.02 0.07 0.17 -0.51 4.01 3.77 2dx2A10 GLY 11 HA3 0.02 0.01 0.34 -0.51 4.01 3.86