============================================================================= 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 1.338 -2.725 -0.917 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ompA1 LEU 1 HA 0.05 -0.08 0.21 -0.75 4.35 3.78 2ompA1 LEU 1 HB2 0.02 -0.01 0.03 -0.04 1.64 1.64 2ompA1 LEU 1 HB3 0.02 -0.02 -0.01 -0.04 1.64 1.60 2ompA1 LEU 1 HG 0.02 -0.01 -0.17 -0.04 1.64 1.44 2ompA1 LEU 1 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.89 2ompA1 LEU 1 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.74 2ompA1 TYR 2 H 0.12 0.20 0.09 -0.55 8.29 8.15 2ompA1 TYR 2 HA 0.00 0.12 0.63 -0.75 4.56 4.55 2ompA1 TYR 2 HB2 0.00 0.09 -0.06 -0.04 3.06 3.05 2ompA1 TYR 2 HB3 0.00 -0.04 0.07 -0.04 2.98 2.97 2ompA1 TYR 2 HD2 0.00 0.02 -0.08 -0.04 7.15 7.05 2ompA1 TYR 2 HE2 0.00 -0.02 -0.07 -0.04 6.85 6.72 2ompA1 GLN 3 H -0.40 0.26 0.10 -0.55 8.47 7.89 2ompA1 GLN 3 HA -0.15 0.13 0.84 -0.75 4.36 4.43 2ompA1 GLN 3 HB2 -0.07 0.02 -0.16 -0.04 2.15 1.89 2ompA1 GLN 3 HB3 -0.12 0.00 0.05 -0.04 2.02 1.90 2ompA1 GLN 3 HG2 -0.08 0.01 -0.03 -0.04 2.40 2.26 2ompA1 GLN 3 HG3 -0.05 0.00 -0.04 -0.04 2.39 2.26 2ompA1 GLN 3 HE21 -0.07 -0.02 -0.20 -0.04 6.97 6.64 2ompA1 GLN 3 HE22 -0.09 -0.00 -0.56 -0.04 7.69 7.00 2ompA1 LEU 4 H -0.13 0.25 0.14 -0.55 8.37 8.08 2ompA1 LEU 4 HA -0.17 0.16 0.89 -0.75 4.35 4.48 2ompA1 LEU 4 HB2 -0.24 -0.01 -0.17 -0.04 1.64 1.19 2ompA1 LEU 4 HB3 -0.01 -0.00 0.02 -0.04 1.64 1.60 2ompA1 LEU 4 HG -0.05 0.00 0.02 -0.04 1.64 1.57 2ompA1 LEU 4 HD13 0.14 0.00 -0.06 -0.04 0.93 0.97 2ompA1 LEU 4 HD23 0.01 -0.01 -0.31 -0.04 0.89 0.54 2ompA1 GLU 5 H -0.06 0.28 0.16 -0.55 8.60 8.44 2ompA1 GLU 5 HA -0.02 0.14 0.78 -0.75 4.29 4.44 2ompA1 GLU 5 HB2 -0.03 0.02 -0.14 -0.04 2.09 1.90 2ompA1 GLU 5 HB3 -0.03 -0.01 0.02 -0.04 1.99 1.93 2ompA1 GLU 5 HG2 -0.01 0.03 0.07 -0.04 2.34 2.39 2ompA1 GLU 5 HG3 -0.02 -0.01 -0.02 -0.04 2.34 2.25 2ompA1 ASN 6 H -0.01 0.32 0.03 -0.55 8.53 8.33 2ompA1 ASN 6 HA -0.01 0.15 0.18 -0.75 4.76 4.34 2ompA1 ASN 6 HB2 -0.00 0.06 -0.19 -0.04 2.88 2.71 2ompA1 ASN 6 HB3 0.00 0.00 0.02 -0.04 2.79 2.77 2ompA1 ASN 6 HD21 0.00 0.00 0.02 -0.04 7.03 7.01 2ompA1 ASN 6 HD22 0.00 -0.01 0.01 -0.04 7.74 7.70