============================================================================= 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 15.154 7.655 9.722 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy1A1 TYR 2 H 0.10 0.57 0.16 -0.55 8.29 8.57 1xy1A1 TYR 2 HA 0.00 -0.08 0.15 -0.75 4.56 3.88 1xy1A1 TYR 2 HB2 0.00 0.04 -0.08 -0.04 3.06 2.99 1xy1A1 TYR 2 HB3 0.00 -0.08 0.06 -0.04 2.98 2.93 1xy1A1 TYR 2 HD2 0.00 0.06 0.07 -0.04 7.15 7.24 1xy1A1 TYR 2 HE2 0.00 -0.01 0.02 -0.04 6.85 6.82 1xy1A1 ILE 3 H 0.14 0.13 0.06 -0.55 8.25 8.02 1xy1A1 ILE 3 HA 0.05 -0.00 0.51 -0.75 4.18 3.98 1xy1A1 ILE 3 HB 0.05 0.01 0.13 -0.04 1.89 2.04 1xy1A1 ILE 3 HG12 0.05 -0.04 0.07 -0.04 1.49 1.53 1xy1A1 ILE 3 HG13 0.04 0.03 0.04 -0.04 1.21 1.27 1xy1A1 ILE 3 HG23 0.02 0.01 -0.15 -0.04 0.93 0.77 1xy1A1 ILE 3 HD13 0.02 0.01 0.02 -0.04 0.88 0.89 1xy1A1 GLN 4 H 0.03 0.14 0.20 -0.55 8.47 8.30 1xy1A1 GLN 4 HA 0.03 0.01 0.29 -0.75 4.36 3.93 1xy1A1 GLN 4 HB2 0.02 0.15 -0.03 -0.04 2.15 2.25 1xy1A1 GLN 4 HB3 0.02 -0.00 0.21 -0.04 2.02 2.20 1xy1A1 GLN 4 HG2 0.02 -0.07 -0.09 -0.04 2.40 2.22 1xy1A1 GLN 4 HG3 0.01 0.02 -0.01 -0.04 2.39 2.37 1xy1A1 GLN 4 HE21 0.01 -0.02 0.03 -0.04 6.97 6.95 1xy1A1 GLN 4 HE22 0.01 0.02 0.03 -0.04 7.69 7.71 1xy1A1 ASN 5 H 0.08 0.50 -0.69 -0.55 8.53 7.87 1xy1A1 ASN 5 HA 0.05 0.07 0.49 -0.75 4.76 4.62 1xy1A1 ASN 5 HB2 0.03 0.12 -0.12 -0.04 2.88 2.87 1xy1A1 ASN 5 HB3 0.12 -0.04 -0.12 -0.04 2.79 2.70 1xy1A1 ASN 5 HD21 0.03 -0.01 0.00 -0.04 7.03 7.01 1xy1A1 ASN 5 HD22 -0.17 -0.01 0.00 -0.04 7.74 7.52 1xy1A1 CYS 6 H 0.04 0.21 -0.13 -0.55 8.50 8.07 1xy1A1 CYS 6 HA 0.04 0.16 0.71 -0.75 4.58 4.74 1xy1A1 CYS 6 HB2 0.02 0.12 -0.05 -0.04 2.97 3.03 1xy1A1 CYS 6 HB3 0.02 0.05 0.16 -0.04 2.97 3.16 1xy1A1 PRO 7 HA 0.01 0.12 0.31 -0.51 4.44 4.37 1xy1A1 PRO 7 HB2 0.01 0.05 0.03 -0.04 2.28 2.33 1xy1A1 PRO 7 HB3 0.02 0.02 0.05 -0.04 2.02 2.07 1xy1A1 PRO 7 HG2 0.02 0.04 0.01 -0.04 2.03 2.05 1xy1A1 PRO 7 HG3 0.03 0.06 0.01 -0.04 2.03 2.08 1xy1A1 PRO 7 HD2 0.04 0.13 0.10 -0.04 3.68 3.90 1xy1A1 PRO 7 HD3 0.05 0.11 -0.12 -0.04 3.65 3.64 1xy1A1 LEU 8 H 0.01 0.05 -0.40 -0.55 8.37 7.48 1xy1A1 LEU 8 HA 0.00 0.11 0.54 -0.75 4.35 4.24 1xy1A1 LEU 8 HB2 -0.01 -0.00 -0.02 -0.04 1.64 1.57 1xy1A1 LEU 8 HB3 -0.01 0.01 -0.03 -0.04 1.64 1.57 1xy1A1 LEU 8 HG -0.00 -0.05 -0.00 -0.04 1.64 1.55 1xy1A1 LEU 8 HD13 -0.02 0.00 -0.01 -0.04 0.93 0.87 1xy1A1 LEU 8 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.85 1xy1A1 GLY 9 H 0.00 0.30 -0.24 -0.55 8.43 7.95 1xy1A1 GLY 9 HA2 0.00 0.10 0.07 -0.51 4.01 3.67 1xy1A1 GLY 9 HA3 -0.00 0.10 0.31 -0.51 4.01 3.91