============================================================================= 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 2 0.840 6.941 7.218 -0.432 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ompB1 LEU 1 HA 0.05 -0.08 0.22 -0.75 4.35 3.78 2ompB1 LEU 1 HB2 0.02 -0.01 0.03 -0.04 1.64 1.64 2ompB1 LEU 1 HB3 0.03 -0.02 0.05 -0.04 1.64 1.66 2ompB1 LEU 1 HG 0.01 -0.01 -0.52 -0.04 1.64 1.08 2ompB1 LEU 1 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 2ompB1 LEU 1 HD23 -0.00 -0.00 -0.07 -0.04 0.89 0.78 2ompB1 TYR 2 H 0.12 0.20 0.11 -0.55 8.29 8.17 2ompB1 TYR 2 HA 0.00 0.15 0.69 -0.75 4.56 4.64 2ompB1 TYR 2 HB2 0.00 0.06 -0.07 -0.04 3.06 3.01 2ompB1 TYR 2 HB3 0.00 -0.04 0.05 -0.04 2.98 2.96 2ompB1 TYR 2 HD2 0.00 0.03 -0.05 -0.04 7.15 7.09 2ompB1 TYR 2 HE2 0.00 -0.01 -0.05 -0.04 6.85 6.74 2ompB1 GLN 3 H -0.53 0.27 0.10 -0.55 8.47 7.76 2ompB1 GLN 3 HA -0.12 0.13 0.87 -0.75 4.36 4.49 2ompB1 GLN 3 HB2 -0.07 0.05 -0.21 -0.04 2.15 1.89 2ompB1 GLN 3 HB3 -0.12 -0.00 -0.00 -0.04 2.02 1.85 2ompB1 GLN 3 HG2 -0.09 -0.03 -0.33 -0.04 2.40 1.90 2ompB1 GLN 3 HG3 -0.06 0.01 -0.06 -0.04 2.39 2.24 2ompB1 GLN 3 HE21 -0.02 -0.00 -0.05 -0.04 6.97 6.85 2ompB1 GLN 3 HE22 -0.03 0.01 -0.05 -0.04 7.69 7.59 2ompB1 LEU 4 H -0.10 0.24 0.12 -0.55 8.37 8.08 2ompB1 LEU 4 HA -0.14 0.15 0.86 -0.75 4.35 4.47 2ompB1 LEU 4 HB2 -0.12 0.00 -0.15 -0.04 1.64 1.33 2ompB1 LEU 4 HB3 -0.02 -0.00 0.07 -0.04 1.64 1.65 2ompB1 LEU 4 HG -0.01 -0.01 -0.24 -0.04 1.64 1.33 2ompB1 LEU 4 HD13 -0.04 0.00 0.01 -0.04 0.93 0.86 2ompB1 LEU 4 HD23 0.07 -0.00 -0.06 -0.04 0.89 0.85 2ompB1 GLU 5 H -0.05 0.25 0.10 -0.55 8.60 8.35 2ompB1 GLU 5 HA -0.02 0.15 0.90 -0.75 4.29 4.56 2ompB1 GLU 5 HB2 -0.03 0.01 0.12 -0.04 2.09 2.15 2ompB1 GLU 5 HB3 -0.02 0.00 -0.04 -0.04 1.99 1.89 2ompB1 GLU 5 HG2 -0.02 0.03 -0.04 -0.04 2.34 2.27 2ompB1 GLU 5 HG3 -0.04 -0.05 -0.28 -0.04 2.34 1.93 2ompB1 ASN 6 H -0.01 0.22 0.02 -0.55 8.53 8.21 2ompB1 ASN 6 HA -0.01 0.21 0.51 -0.75 4.76 4.72 2ompB1 ASN 6 HB2 -0.00 0.05 -0.13 -0.04 2.88 2.76 2ompB1 ASN 6 HB3 -0.00 0.01 -0.00 -0.04 2.79 2.76 2ompB1 ASN 6 HD21 0.00 0.01 0.01 -0.04 7.03 7.00 2ompB1 ASN 6 HD22 0.00 -0.00 -0.00 -0.04 7.74 7.70