============================================================================= 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. PHE 2 1.000 8.308 -8.604 4.467 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ghvI1 ASP 55 HA -0.04 -0.05 0.18 -0.75 4.63 3.96 1ghvI1 ASP 55 HB2 0.03 -0.01 0.05 -0.04 2.71 2.73 1ghvI1 ASP 55 HB3 0.15 -0.05 0.05 -0.04 2.70 2.81 1ghvI1 PHE 56 H 0.29 0.11 0.09 -0.55 8.34 8.28 1ghvI1 PHE 56 HA 0.00 0.06 0.75 -0.75 4.62 4.68 1ghvI1 PHE 56 HB2 0.00 -0.03 0.10 -0.04 3.15 3.18 1ghvI1 PHE 56 HB3 0.00 0.10 0.04 -0.04 3.06 3.16 1ghvI1 PHE 56 HD2 0.00 0.00 0.01 -0.04 7.28 7.25 1ghvI1 PHE 56 HE2 0.00 -0.01 -0.02 -0.04 7.38 7.31 1ghvI1 PHE 56 HZ 0.00 -0.02 -0.02 -0.04 7.32 7.24 1ghvI1 GLU 57 H 0.07 0.05 0.17 -0.55 8.60 8.34 1ghvI1 GLU 57 HA 0.04 0.09 0.46 -0.75 4.29 4.13 1ghvI1 GLU 57 HB2 0.01 0.01 0.11 -0.04 2.09 2.18 1ghvI1 GLU 57 HB3 0.04 -0.01 0.04 -0.04 1.99 2.02 1ghvI1 GLU 57 HG2 0.03 0.24 0.07 -0.04 2.34 2.63 1ghvI1 GLU 57 HG3 0.02 -0.04 0.10 -0.04 2.34 2.38 1ghvI1 GLU 58 H 0.03 0.06 0.15 -0.55 8.60 8.30 1ghvI1 GLU 58 HA 0.04 0.12 0.57 -0.75 4.29 4.27 1ghvI1 GLU 58 HB2 0.02 -0.05 -0.03 -0.04 2.09 1.99 1ghvI1 GLU 58 HB3 0.02 0.06 0.03 -0.04 1.99 2.06 1ghvI1 GLU 58 HG2 0.02 -0.02 0.01 -0.04 2.34 2.32 1ghvI1 GLU 58 HG3 0.03 0.06 -0.00 -0.04 2.34 2.38 1ghvI1 ILE 59 H 0.02 0.16 0.16 -0.55 8.25 8.04 1ghvI1 ILE 59 HA 0.02 0.20 0.82 -0.75 4.18 4.47 1ghvI1 ILE 59 HB 0.01 0.02 0.05 -0.04 1.89 1.93 1ghvI1 ILE 59 HG12 0.01 -0.07 0.07 -0.04 1.49 1.46 1ghvI1 ILE 59 HG13 0.01 0.11 -0.16 -0.04 1.21 1.13 1ghvI1 ILE 59 HG23 0.04 0.03 -0.14 -0.04 0.93 0.81 1ghvI1 ILE 59 HD13 -0.00 0.00 -0.03 -0.04 0.88 0.81 1ghvI1 PRO 60 HA 0.01 0.01 0.44 -0.51 4.44 4.38 1ghvI1 PRO 60 HB2 0.01 0.02 0.08 -0.04 2.28 2.35 1ghvI1 PRO 60 HB3 0.01 0.00 0.09 -0.04 2.02 2.08 1ghvI1 PRO 60 HG2 0.01 0.06 0.08 -0.04 2.03 2.13 1ghvI1 PRO 60 HG3 0.01 0.06 0.08 -0.04 2.03 2.13 1ghvI1 PRO 60 HD2 0.01 0.11 0.18 -0.04 3.68 3.94 1ghvI1 PRO 60 HD3 0.01 0.20 0.21 -0.04 3.65 4.03 1ghvI1 GLU 61 H 0.00 0.12 0.20 -0.55 8.60 8.37 1ghvI1 GLU 61 HA 0.00 0.13 0.41 -0.75 4.29 4.08 1ghvI1 GLU 61 HB2 0.00 0.04 0.16 -0.04 2.09 2.26 1ghvI1 GLU 61 HB3 0.00 -0.02 0.08 -0.04 1.99 2.01 1ghvI1 GLU 61 HG2 0.00 -0.05 -0.10 -0.04 2.34 2.15 1ghvI1 GLU 61 HG3 0.00 0.03 0.10 -0.04 2.34 2.43 1ghvI1 GLU 62 H 0.00 0.03 -0.37 -0.55 8.60 7.72 1ghvI1 GLU 62 HA 0.00 0.08 0.22 -0.75 4.29 3.84 1ghvI1 GLU 62 HB2 0.00 0.03 0.06 -0.04 2.09 2.14 1ghvI1 GLU 62 HB3 0.00 -0.03 0.04 -0.04 1.99 1.96 1ghvI1 GLU 62 HG2 0.00 0.06 0.01 -0.04 2.34 2.37 1ghvI1 GLU 62 HG3 0.00 0.01 0.02 -0.04 2.34 2.32 1ghvI1 LEU 64 H -0.00 0.40 0.07 -0.55 8.37 8.29 1ghvI1 LEU 64 HA -0.01 -0.08 0.29 -0.75 4.35 3.81 1ghvI1 LEU 64 HB2 -0.00 -0.05 0.22 -0.04 1.64 1.76 1ghvI1 LEU 64 HB3 -0.01 0.01 0.05 -0.04 1.64 1.65 1ghvI1 LEU 64 HG -0.00 0.05 0.07 -0.04 1.64 1.72 1ghvI1 LEU 64 HD13 -0.00 -0.02 0.04 -0.04 0.93 0.90 1ghvI1 LEU 64 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.86 1ghvI1 GLN 65 H -0.00 0.12 -0.01 -0.55 8.47 8.04 1ghvI1 GLN 65 HA -0.00 0.02 0.13 -0.75 4.36 3.75 1ghvI1 GLN 65 HB2 -0.00 0.04 -0.42 -0.04 2.15 1.73 1ghvI1 GLN 65 HB3 -0.00 0.14 0.09 -0.04 2.02 2.20 1ghvI1 GLN 65 HG2 -0.00 -0.02 0.03 -0.04 2.40 2.37 1ghvI1 GLN 65 HG3 -0.00 -0.04 -0.02 -0.04 2.39 2.29 1ghvI1 GLN 65 HE21 -0.00 -0.01 -0.00 -0.04 6.97 6.92 1ghvI1 GLN 65 HE22 -0.00 -0.03 -0.01 -0.04 7.69 7.61