============================================================================= 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 3 0.840 37.899 22.134 65.952 -99.200 -91.000 TYR 8 0.840 49.617 24.247 68.768 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oqnD1 ASN 1501 HA 0.01 -0.08 0.18 -0.75 4.76 4.12 1oqnD1 ASN 1501 HB2 0.01 -0.03 0.06 -0.04 2.88 2.88 1oqnD1 ASN 1501 HB3 0.02 0.00 -0.01 -0.04 2.79 2.75 1oqnD1 ASN 1501 HD21 0.01 0.00 0.04 -0.04 7.03 7.04 1oqnD1 ASN 1501 HD22 0.01 -0.01 0.05 -0.04 7.74 7.75 1oqnD1 GLY 1502 H 0.02 0.05 0.09 -0.55 8.43 8.04 1oqnD1 GLY 1502 HA2 0.05 0.22 0.83 -0.51 4.01 4.59 1oqnD1 GLY 1502 HA3 0.02 -0.03 0.29 -0.51 4.01 3.79 1oqnD1 TYR 1503 H 0.10 0.21 0.15 -0.55 8.29 8.21 1oqnD1 TYR 1503 HA -0.01 0.14 0.89 -0.75 4.56 4.82 1oqnD1 TYR 1503 HB2 -0.01 0.07 -0.13 -0.04 3.06 2.95 1oqnD1 TYR 1503 HB3 -0.01 -0.03 0.06 -0.04 2.98 2.96 1oqnD1 TYR 1503 HD2 -0.00 -0.04 -0.06 -0.04 7.15 7.00 1oqnD1 TYR 1503 HE2 0.00 -0.08 -0.01 -0.04 6.85 6.72 1oqnD1 GLU 1504 H -0.45 0.15 0.12 -0.55 8.60 7.88 1oqnD1 GLU 1504 HA -0.24 0.10 0.68 -0.75 4.29 4.09 1oqnD1 GLU 1504 HB2 -0.26 0.00 0.02 -0.04 2.09 1.81 1oqnD1 GLU 1504 HB3 -0.17 0.05 -0.01 -0.04 1.99 1.83 1oqnD1 GLU 1504 HG2 -0.11 0.01 -0.06 -0.04 2.34 2.13 1oqnD1 GLU 1504 HG3 -0.12 -0.02 -0.03 -0.04 2.34 2.13 1oqnD1 ASN 1505 H -0.18 0.15 0.15 -0.55 8.53 8.11 1oqnD1 ASN 1505 HA -0.11 0.20 0.73 -0.75 4.76 4.83 1oqnD1 ASN 1505 HB2 0.01 0.08 0.07 -0.04 2.88 2.99 1oqnD1 ASN 1505 HB3 -0.02 -0.02 0.18 -0.04 2.79 2.89 1oqnD1 ASN 1505 HD21 0.09 0.05 -0.19 -0.04 7.03 6.93 1oqnD1 ASN 1505 HD22 0.10 0.02 -0.05 -0.04 7.74 7.77 1oqnD1 PRO 1506 HA -0.01 0.11 0.43 -0.51 4.44 4.46 1oqnD1 PRO 1506 HB2 0.03 0.01 0.01 -0.04 2.28 2.29 1oqnD1 PRO 1506 HB3 0.01 0.04 0.08 -0.04 2.02 2.12 1oqnD1 PRO 1506 HG2 0.09 0.04 0.08 -0.04 2.03 2.20 1oqnD1 PRO 1506 HG3 -0.03 0.07 0.06 -0.04 2.03 2.09 1oqnD1 PRO 1506 HD2 0.08 0.04 0.21 -0.04 3.68 3.97 1oqnD1 PRO 1506 HD3 -0.09 0.35 0.37 -0.04 3.65 4.25 1oqnD1 THR 1507 H 0.05 0.08 -0.22 -0.55 8.28 7.64 1oqnD1 THR 1507 HA 0.02 0.25 0.74 -0.75 4.39 4.64 1oqnD1 THR 1507 HB 0.02 0.02 0.13 -0.04 4.32 4.45 1oqnD1 THR 1507 HG23 0.03 0.00 -0.04 -0.04 1.22 1.17 1oqnD1 TYR 1508 H 0.14 0.30 -0.52 -0.55 8.29 7.66 1oqnD1 TYR 1508 HA -0.01 -0.03 0.37 -0.75 4.56 4.14 1oqnD1 TYR 1508 HB2 -0.03 -0.05 0.12 -0.04 3.06 3.06 1oqnD1 TYR 1508 HB3 -0.03 0.10 0.10 -0.04 2.98 3.11 1oqnD1 TYR 1508 HD2 -0.02 -0.01 -0.00 -0.04 7.15 7.08 1oqnD1 TYR 1508 HE2 -0.01 -0.00 -0.02 -0.04 6.85 6.78 1oqnD1 LYS 1509 H -0.25 0.11 0.11 -0.55 8.42 7.84 1oqnD1 LYS 1509 HA -0.39 0.00 0.20 -0.75 4.32 3.38 1oqnD1 LYS 1509 HB2 -0.28 0.34 0.47 -0.04 1.87 2.36 1oqnD1 LYS 1509 HB3 -0.26 -0.04 0.10 -0.04 1.79 1.55 1oqnD1 LYS 1509 HG2 -1.41 -0.04 -0.56 -0.04 1.46 -0.59 1oqnD1 LYS 1509 HG3 -0.40 -0.00 -0.07 -0.04 1.46 0.96 1oqnD1 LYS 1509 HD2 -0.83 -0.04 -0.01 -0.04 1.69 0.77 1oqnD1 LYS 1509 HD3 -0.96 -0.01 -0.06 -0.04 1.68 0.60 1oqnD1 LYS 1509 HE2 -0.18 0.01 -0.01 -0.04 2.99 2.77 1oqnD1 LYS 1509 HE3 -0.22 0.01 0.02 -0.04 2.99 2.76