============================================================================= 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 4.145 -2.600 3.308 -99.200 -91.000 TRP 4 1.040 2.480 -0.768 -3.572 -99.200 -91.000 TRP6 4 1.020 4.685 -1.276 -2.946 -99.200 -91.000 HIS 7 0.900 3.748 2.559 2.885 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dx2A1 ILE 1 HA 0.04 -0.02 0.21 -0.75 4.18 3.65 2dx2A1 ILE 1 HB 0.21 -0.25 0.06 -0.04 1.89 1.87 2dx2A1 ILE 1 HG12 -0.04 0.05 -0.01 -0.04 1.49 1.45 2dx2A1 ILE 1 HG13 -0.21 0.07 0.04 -0.04 1.21 1.07 2dx2A1 ILE 1 HG23 0.04 0.03 0.05 -0.04 0.93 1.00 2dx2A1 ILE 1 HD13 -0.08 -0.02 -0.14 -0.04 0.88 0.59 2dx2A1 ASN 2 H 0.13 0.06 0.17 -0.55 8.53 8.35 2dx2A1 ASN 2 HA 0.11 0.32 0.99 -0.75 4.76 5.42 2dx2A1 ASN 2 HB2 0.07 0.02 0.05 -0.04 2.88 2.98 2dx2A1 ASN 2 HB3 0.09 0.01 -0.03 -0.04 2.79 2.82 2dx2A1 ASN 2 HD21 0.07 -0.12 0.22 -0.04 7.03 7.16 2dx2A1 ASN 2 HD22 0.05 0.04 0.07 -0.04 7.74 7.85 2dx2A1 TYR 3 H 0.32 0.06 0.10 -0.55 8.29 8.22 2dx2A1 TYR 3 HA 0.09 0.13 0.40 -0.75 4.56 4.42 2dx2A1 TYR 3 HB2 0.12 0.04 0.12 -0.04 3.06 3.29 2dx2A1 TYR 3 HB3 0.23 0.01 0.08 -0.04 2.98 3.26 2dx2A1 TYR 3 HD2 0.25 0.01 -0.08 -0.04 7.15 7.29 2dx2A1 TYR 3 HE2 0.04 0.04 -0.05 -0.04 6.85 6.83 2dx2A1 TRP 4 H 0.47 0.13 -0.67 -0.55 7.97 7.36 2dx2A1 TRP 4 HA -0.08 0.09 0.26 -0.75 4.62 4.14 2dx2A1 TRP 4 HB2 0.04 0.06 -0.08 -0.04 3.23 3.21 2dx2A1 TRP 4 HB3 -0.00 0.06 -0.14 -0.04 3.23 3.11 2dx2A1 TRP 4 HD1 0.01 0.04 -0.06 -0.04 7.22 7.17 2dx2A1 TRP 4 HE1 0.01 0.03 -0.02 -0.04 10.20 10.18 2dx2A1 TRP 4 HE3 0.25 -0.15 -0.15 -0.04 7.59 7.50 2dx2A1 TRP 4 HZ2 0.02 0.01 -0.02 -0.04 7.44 7.40 2dx2A1 TRP 4 HZ3 0.19 -0.02 -0.06 -0.04 7.13 7.19 2dx2A1 TRP 4 HH2 0.05 -0.01 -0.03 -0.04 7.19 7.16 2dx2A1 LEU 5 H 0.10 0.55 -0.45 -0.55 8.37 8.02 2dx2A1 LEU 5 HA 0.00 0.03 0.39 -0.75 4.35 4.02 2dx2A1 LEU 5 HB2 0.04 0.32 0.19 -0.04 1.64 2.15 2dx2A1 LEU 5 HB3 -0.02 -0.01 -0.01 -0.04 1.64 1.56 2dx2A1 LEU 5 HG 0.00 -0.03 0.10 -0.04 1.64 1.67 2dx2A1 LEU 5 HD13 0.05 0.00 0.02 -0.04 0.93 0.96 2dx2A1 LEU 5 HD23 0.02 0.00 0.03 -0.04 0.89 0.90 2dx2A1 ALA 6 H -0.33 0.77 -0.51 -0.55 8.40 7.78 2dx2A1 ALA 6 HA -0.28 0.07 0.57 -0.75 4.34 3.95 2dx2A1 ALA 6 HB3 -0.65 0.01 0.11 -0.04 1.41 0.83 2dx2A1 HIS 7 H -0.34 0.64 -0.26 -0.55 8.41 7.90 2dx2A1 HIS 7 HA -0.24 0.11 0.81 -0.75 4.63 4.56 2dx2A1 HIS 7 HB2 -0.78 0.02 0.04 -0.04 3.26 2.51 2dx2A1 HIS 7 HB3 -0.42 -0.02 0.15 -0.04 3.20 2.86 2dx2A1 HIS 7 HD2 -0.87 -0.02 -0.15 -0.04 6.97 5.89 2dx2A1 HIS 7 HE1 -0.07 -0.03 -0.02 -0.04 7.75 7.59 2dx2A1 ALA 8 H -0.14 0.11 -0.22 -0.55 8.40 7.60 2dx2A1 ALA 8 HA -0.00 0.05 0.29 -0.75 4.34 3.93 2dx2A1 ALA 8 HB3 -0.02 0.02 0.12 -0.04 1.41 1.49 2dx2A1 LYS 9 H -0.05 0.06 -0.07 -0.55 8.42 7.81 2dx2A1 LYS 9 HA -0.02 0.02 0.27 -0.75 4.32 3.84 2dx2A1 LYS 9 HB2 -0.04 -0.03 0.03 -0.04 1.87 1.78 2dx2A1 LYS 9 HB3 -0.03 0.00 -0.08 -0.04 1.79 1.64 2dx2A1 LYS 9 HG2 -0.02 0.01 0.04 -0.04 1.46 1.45 2dx2A1 LYS 9 HG3 -0.03 -0.01 0.03 -0.04 1.46 1.41 2dx2A1 LYS 9 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 2dx2A1 LYS 9 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.62 2dx2A1 LYS 9 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.94 2dx2A1 LYS 9 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.92 2dx2A1 ALA 10 H -0.06 -0.10 -0.67 -0.55 8.40 7.03 2dx2A1 ALA 10 HA -0.04 -0.18 0.32 -0.75 4.34 3.69 2dx2A1 ALA 10 HB3 -0.07 -0.07 0.10 -0.04 1.41 1.33 2dx2A1 GLY 11 H -0.02 -0.05 0.14 -0.55 8.43 7.96 2dx2A1 GLY 11 HA2 -0.01 0.02 0.22 -0.51 4.01 3.74 2dx2A1 GLY 11 HA3 0.00 0.19 0.36 -0.51 4.01 4.05