============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 4 0.840 24.491 17.941 94.863 -99.200 -91.000 TYR 6 0.840 15.357 23.363 94.771 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zhbL1 LYS 1 HA -0.04 -0.13 0.23 -0.75 4.32 3.63 1zhbL1 LYS 1 HB2 -0.02 -0.03 0.07 -0.04 1.87 1.84 1zhbL1 LYS 1 HB3 -0.04 0.09 -0.07 -0.04 1.79 1.73 1zhbL1 LYS 1 HG2 -0.03 -0.03 0.05 -0.04 1.46 1.41 1zhbL1 LYS 1 HG3 -0.02 -0.01 0.03 -0.04 1.46 1.42 1zhbL1 LYS 1 HD2 -0.02 -0.00 0.00 -0.04 1.69 1.63 1zhbL1 LYS 1 HD3 -0.04 0.02 -0.01 -0.04 1.68 1.61 1zhbL1 LYS 1 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 1zhbL1 LYS 1 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.94 1zhbL1 ALA 2 H -0.06 0.01 0.07 -0.55 8.40 7.87 1zhbL1 ALA 2 HA -0.04 0.08 0.32 -0.75 4.34 3.95 1zhbL1 ALA 2 HB3 -0.07 -0.02 0.08 -0.04 1.41 1.37 1zhbL1 LEU 3 H -0.05 0.11 0.16 -0.55 8.37 8.05 1zhbL1 LEU 3 HA -0.04 0.16 0.64 -0.75 4.35 4.36 1zhbL1 LEU 3 HB2 -0.00 0.06 -0.01 -0.04 1.64 1.65 1zhbL1 LEU 3 HB3 -0.00 -0.06 0.10 -0.04 1.64 1.64 1zhbL1 LEU 3 HG 0.05 -0.09 -0.47 -0.04 1.64 1.09 1zhbL1 LEU 3 HD13 0.06 -0.01 -0.01 -0.04 0.93 0.93 1zhbL1 LEU 3 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 1zhbL1 TYR 4 H 0.05 0.19 0.13 -0.55 8.29 8.11 1zhbL1 TYR 4 HA 0.02 0.10 0.85 -0.75 4.56 4.77 1zhbL1 TYR 4 HB2 0.04 -0.04 0.16 -0.04 3.06 3.18 1zhbL1 TYR 4 HB3 0.05 0.15 -0.12 -0.04 2.98 3.01 1zhbL1 TYR 4 HD2 0.02 0.01 0.05 -0.04 7.15 7.18 1zhbL1 TYR 4 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.80 1zhbL1 ASN 5 H 0.15 0.12 0.06 -0.55 8.53 8.31 1zhbL1 ASN 5 HA 0.12 0.05 0.50 -0.75 4.76 4.67 1zhbL1 ASN 5 HB2 0.07 -0.00 0.06 -0.04 2.88 2.97 1zhbL1 ASN 5 HB3 0.07 0.04 -0.06 -0.04 2.79 2.80 1zhbL1 ASN 5 HD21 0.03 0.00 -0.02 -0.04 7.03 7.00 1zhbL1 ASN 5 HD22 0.04 -0.02 -0.01 -0.04 7.74 7.71 1zhbL1 TYR 6 H 0.19 0.04 0.06 -0.55 8.29 8.03 1zhbL1 TYR 6 HA 0.00 0.15 0.54 -0.75 4.56 4.49 1zhbL1 TYR 6 HB2 0.02 0.05 0.12 -0.04 3.06 3.20 1zhbL1 TYR 6 HB3 0.01 -0.06 0.24 -0.04 2.98 3.13 1zhbL1 TYR 6 HD2 -0.00 -0.01 0.05 -0.04 7.15 7.15 1zhbL1 TYR 6 HE2 -0.01 0.00 0.01 -0.04 6.85 6.82 1zhbL1 ALA 7 H 0.24 0.05 0.13 -0.55 8.40 8.28 1zhbL1 ALA 7 HA -0.12 0.12 0.51 -0.75 4.34 4.09 1zhbL1 ALA 7 HB3 0.03 -0.00 0.12 -0.04 1.41 1.51 1zhbL1 PRO 8 HA 0.01 0.14 0.47 -0.51 4.44 4.55 1zhbL1 PRO 8 HB2 -0.00 -0.07 -0.07 -0.04 2.28 2.10 1zhbL1 PRO 8 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 1zhbL1 PRO 8 HG2 -0.02 0.04 0.06 -0.04 2.03 2.07 1zhbL1 PRO 8 HG3 -0.02 0.13 0.06 -0.04 2.03 2.16 1zhbL1 PRO 8 HD2 -0.03 0.06 0.17 -0.04 3.68 3.84 1zhbL1 PRO 8 HD3 -0.07 0.21 0.24 -0.04 3.65 3.99 1zhbL1 ILE 9 H 0.01 0.22 0.04 -0.55 8.25 7.97 1zhbL1 ILE 9 HA 0.02 0.19 0.03 -0.75 4.18 3.67 1zhbL1 ILE 9 HB 0.01 -0.01 0.10 -0.04 1.89 1.95 1zhbL1 ILE 9 HG12 0.02 0.04 -0.04 -0.04 1.49 1.47 1zhbL1 ILE 9 HG13 0.02 -0.00 -0.04 -0.04 1.21 1.15 1zhbL1 ILE 9 HG23 0.01 0.01 0.04 -0.04 0.93 0.94 1zhbL1 ILE 9 HD13 0.01 0.00 0.00 -0.04 0.88 0.86