============================================================================= 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 3.874 -2.356 3.531 -99.200 -91.000 TRP 4 1.040 2.629 -0.832 -3.574 -99.200 -91.000 TRP6 4 1.020 4.798 -1.317 -2.818 -99.200 -91.000 HIS 7 0.900 3.698 2.754 2.749 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dx2A2 ILE 1 HA 0.04 -0.05 0.23 -0.75 4.18 3.65 2dx2A2 ILE 1 HB 0.19 -0.20 0.01 -0.04 1.89 1.85 2dx2A2 ILE 1 HG12 -0.23 0.06 0.02 -0.04 1.49 1.30 2dx2A2 ILE 1 HG13 -0.21 0.05 0.07 -0.04 1.21 1.07 2dx2A2 ILE 1 HG23 0.02 0.02 0.05 -0.04 0.93 0.98 2dx2A2 ILE 1 HD13 -0.27 -0.04 -0.08 -0.04 0.88 0.44 2dx2A2 ASN 2 H 0.13 0.06 0.17 -0.55 8.53 8.35 2dx2A2 ASN 2 HA 0.11 0.32 0.99 -0.75 4.76 5.42 2dx2A2 ASN 2 HB2 0.07 0.03 0.04 -0.04 2.88 2.98 2dx2A2 ASN 2 HB3 0.09 0.01 -0.03 -0.04 2.79 2.82 2dx2A2 ASN 2 HD21 0.08 -0.14 0.27 -0.04 7.03 7.20 2dx2A2 ASN 2 HD22 0.05 0.04 0.08 -0.04 7.74 7.86 2dx2A2 TYR 3 H 0.32 0.05 0.10 -0.55 8.29 8.21 2dx2A2 TYR 3 HA 0.10 0.13 0.40 -0.75 4.56 4.43 2dx2A2 TYR 3 HB2 0.12 0.04 0.11 -0.04 3.06 3.30 2dx2A2 TYR 3 HB3 0.23 0.00 0.08 -0.04 2.98 3.25 2dx2A2 TYR 3 HD2 0.26 0.01 -0.11 -0.04 7.15 7.27 2dx2A2 TYR 3 HE2 0.04 0.03 -0.06 -0.04 6.85 6.83 2dx2A2 TRP 4 H 0.51 0.13 -0.60 -0.55 7.97 7.47 2dx2A2 TRP 4 HA 0.01 0.09 0.25 -0.75 4.62 4.22 2dx2A2 TRP 4 HB2 0.06 0.06 -0.08 -0.04 3.23 3.23 2dx2A2 TRP 4 HB3 0.02 0.07 -0.14 -0.04 3.23 3.13 2dx2A2 TRP 4 HD1 0.02 0.04 -0.07 -0.04 7.22 7.16 2dx2A2 TRP 4 HE1 0.02 0.04 -0.03 -0.04 10.20 10.19 2dx2A2 TRP 4 HE3 0.29 -0.15 -0.13 -0.04 7.59 7.56 2dx2A2 TRP 4 HZ2 0.02 0.02 -0.03 -0.04 7.44 7.41 2dx2A2 TRP 4 HZ3 0.15 -0.02 -0.06 -0.04 7.13 7.16 2dx2A2 TRP 4 HH2 0.04 -0.00 -0.03 -0.04 7.19 7.15 2dx2A2 LEU 5 H 0.11 0.50 -0.48 -0.55 8.37 7.96 2dx2A2 LEU 5 HA 0.01 0.02 0.38 -0.75 4.35 4.00 2dx2A2 LEU 5 HB2 0.04 0.31 0.18 -0.04 1.64 2.14 2dx2A2 LEU 5 HB3 -0.02 -0.01 -0.01 -0.04 1.64 1.56 2dx2A2 LEU 5 HG -0.00 -0.03 0.11 -0.04 1.64 1.67 2dx2A2 LEU 5 HD13 0.06 -0.01 0.02 -0.04 0.93 0.95 2dx2A2 LEU 5 HD23 0.01 0.00 0.03 -0.04 0.89 0.90 2dx2A2 ALA 6 H -0.33 0.84 -0.52 -0.55 8.40 7.85 2dx2A2 ALA 6 HA -0.30 0.06 0.56 -0.75 4.34 3.91 2dx2A2 ALA 6 HB3 -0.73 -0.03 0.10 -0.04 1.41 0.72 2dx2A2 HIS 7 H -0.32 0.77 -0.20 -0.55 8.41 8.11 2dx2A2 HIS 7 HA -0.24 0.11 0.81 -0.75 4.63 4.55 2dx2A2 HIS 7 HB2 -0.76 0.02 0.03 -0.04 3.26 2.52 2dx2A2 HIS 7 HB3 -0.41 -0.03 0.13 -0.04 3.20 2.84 2dx2A2 HIS 7 HD2 -0.75 -0.02 -0.16 -0.04 6.97 5.99 2dx2A2 HIS 7 HE1 -0.07 -0.02 -0.03 -0.04 7.75 7.59 2dx2A2 ALA 8 H -0.14 0.13 -0.22 -0.55 8.40 7.63 2dx2A2 ALA 8 HA -0.00 0.05 0.29 -0.75 4.34 3.93 2dx2A2 ALA 8 HB3 -0.02 0.02 0.13 -0.04 1.41 1.50 2dx2A2 LYS 9 H -0.05 0.07 -0.05 -0.55 8.42 7.84 2dx2A2 LYS 9 HA -0.02 0.01 0.29 -0.75 4.32 3.85 2dx2A2 LYS 9 HB2 -0.05 -0.03 0.04 -0.04 1.87 1.79 2dx2A2 LYS 9 HB3 -0.03 -0.00 -0.08 -0.04 1.79 1.64 2dx2A2 LYS 9 HG2 -0.02 -0.01 0.01 -0.04 1.46 1.40 2dx2A2 LYS 9 HG3 -0.02 0.02 0.04 -0.04 1.46 1.46 2dx2A2 LYS 9 HD2 -0.02 -0.00 0.02 -0.04 1.69 1.65 2dx2A2 LYS 9 HD3 -0.04 0.00 0.04 -0.04 1.68 1.64 2dx2A2 LYS 9 HE2 -0.03 -0.00 0.00 -0.04 2.99 2.92 2dx2A2 LYS 9 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 2dx2A2 ALA 10 H -0.06 -0.11 -0.67 -0.55 8.40 7.02 2dx2A2 ALA 10 HA -0.03 -0.15 0.30 -0.75 4.34 3.70 2dx2A2 ALA 10 HB3 -0.06 -0.04 0.07 -0.04 1.41 1.34 2dx2A2 GLY 11 H -0.02 -0.03 0.11 -0.55 8.43 7.93 2dx2A2 GLY 11 HA2 -0.00 0.20 0.54 -0.51 4.01 4.24 2dx2A2 GLY 11 HA3 -0.00 0.08 0.22 -0.51 4.01 3.79