============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 1 0.840 13.960 7.765 12.778 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy2A1 TYR 2 HA 0.00 -0.08 0.13 -0.75 4.56 3.86 1xy2A1 TYR 2 HB2 0.00 0.06 -0.14 -0.04 3.06 2.94 1xy2A1 TYR 2 HB3 0.00 -0.07 -0.02 -0.04 2.98 2.85 1xy2A1 TYR 2 HD2 0.00 0.07 0.05 -0.04 7.15 7.23 1xy2A1 TYR 2 HE2 0.00 -0.01 0.02 -0.04 6.85 6.82 1xy2A1 ILE 3 H 0.13 0.08 -0.00 -0.55 8.25 7.91 1xy2A1 ILE 3 HA 0.04 0.01 0.28 -0.75 4.18 3.76 1xy2A1 ILE 3 HB 0.04 0.00 0.10 -0.04 1.89 1.99 1xy2A1 ILE 3 HG12 0.02 0.02 0.05 -0.04 1.49 1.54 1xy2A1 ILE 3 HG13 0.02 -0.02 0.10 -0.04 1.21 1.27 1xy2A1 ILE 3 HG23 0.05 0.00 0.11 -0.04 0.93 1.05 1xy2A1 ILE 3 HD13 0.02 0.00 0.03 -0.04 0.88 0.88 1xy2A1 GLN 4 H 0.03 0.14 0.21 -0.55 8.47 8.30 1xy2A1 GLN 4 HA 0.02 -0.01 0.27 -0.75 4.36 3.89 1xy2A1 GLN 4 HB2 0.02 0.12 -0.29 -0.04 2.15 1.95 1xy2A1 GLN 4 HB3 0.02 0.00 0.14 -0.04 2.02 2.14 1xy2A1 GLN 4 HG2 0.02 -0.08 -0.09 -0.04 2.40 2.21 1xy2A1 GLN 4 HG3 0.01 0.01 -0.04 -0.04 2.39 2.33 1xy2A1 GLN 4 HE21 0.01 0.00 0.02 -0.04 6.97 6.96 1xy2A1 GLN 4 HE22 0.01 0.02 0.04 -0.04 7.69 7.72 1xy2A1 ASN 5 H 0.07 0.61 -0.42 -0.55 8.53 8.25 1xy2A1 ASN 5 HA 0.05 0.02 0.52 -0.75 4.76 4.60 1xy2A1 ASN 5 HB2 0.04 0.05 -0.17 -0.04 2.88 2.77 1xy2A1 ASN 5 HB3 0.14 0.02 -0.04 -0.04 2.79 2.86 1xy2A1 ASN 5 HD21 0.05 -0.05 0.02 -0.04 7.03 7.01 1xy2A1 ASN 5 HD22 0.02 -0.01 0.02 -0.04 7.74 7.74 1xy2A1 CYS 6 H 0.04 0.11 -0.03 -0.55 8.50 8.06 1xy2A1 CYS 6 HA 0.02 0.22 0.80 -0.75 4.58 4.87 1xy2A1 CYS 6 HB2 0.01 0.22 0.02 -0.04 2.97 3.18 1xy2A1 CYS 6 HB3 0.01 -0.02 0.25 -0.04 2.97 3.17 1xy2A1 PRO 7 HA 0.01 0.09 0.16 -0.51 4.44 4.20 1xy2A1 PRO 7 HB2 0.01 0.03 -0.00 -0.04 2.28 2.28 1xy2A1 PRO 7 HB3 0.02 0.02 0.03 -0.04 2.02 2.05 1xy2A1 PRO 7 HG2 0.02 0.02 -0.02 -0.04 2.03 2.01 1xy2A1 PRO 7 HG3 0.03 0.05 0.00 -0.04 2.03 2.07 1xy2A1 PRO 7 HD2 0.03 0.17 0.12 -0.04 3.68 3.97 1xy2A1 PRO 7 HD3 0.05 0.16 -0.17 -0.04 3.65 3.65 1xy2A1 LEU 8 H 0.00 0.07 -0.42 -0.55 8.37 7.47 1xy2A1 LEU 8 HA -0.00 0.10 0.63 -0.75 4.35 4.32 1xy2A1 LEU 8 HB2 -0.01 0.01 -0.02 -0.04 1.64 1.57 1xy2A1 LEU 8 HB3 -0.01 -0.01 -0.04 -0.04 1.64 1.54 1xy2A1 LEU 8 HG -0.01 -0.05 -0.01 -0.04 1.64 1.54 1xy2A1 LEU 8 HD13 -0.02 0.00 -0.01 -0.04 0.93 0.86 1xy2A1 LEU 8 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.83 1xy2A1 GLY 9 H -0.00 0.34 -0.18 -0.55 8.43 8.04 1xy2A1 GLY 9 HA2 0.00 0.09 -0.03 -0.51 4.01 3.56 1xy2A1 GLY 9 HA3 -0.00 0.13 0.47 -0.51 4.01 4.09