============================================================================= 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 5 1.000 -8.761 -2.290 3.432 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2norA7 ASN 2 H -0.00 0.10 0.11 -0.55 8.53 8.19 2norA7 ASN 2 HA 0.02 0.04 0.22 -0.75 4.76 4.28 2norA7 ASN 2 HB2 0.01 0.03 0.03 -0.04 2.88 2.91 2norA7 ASN 2 HB3 0.02 -0.23 -0.03 -0.04 2.79 2.50 2norA7 ASN 2 HD21 0.00 0.00 0.01 -0.04 7.03 7.01 2norA7 ASN 2 HD22 0.01 0.03 0.02 -0.04 7.74 7.75 2norA7 PRO 3 HA 0.16 0.13 0.56 -0.51 4.44 4.78 2norA7 PRO 3 HB2 0.08 0.05 0.10 -0.04 2.28 2.46 2norA7 PRO 3 HB3 0.10 0.07 0.13 -0.04 2.02 2.28 2norA7 PRO 3 HG2 0.04 0.06 0.04 -0.04 2.03 2.12 2norA7 PRO 3 HG3 0.04 0.08 0.07 -0.04 2.03 2.19 2norA7 PRO 3 HD2 0.03 0.10 0.17 -0.04 3.68 3.94 2norA7 PRO 3 HD3 0.03 0.17 0.18 -0.04 3.65 3.99 2norA7 ASN 4 H 0.04 0.10 -0.56 -0.55 8.53 7.56 2norA7 ASN 4 HA 0.06 0.16 0.55 -0.75 4.76 4.77 2norA7 ASN 4 HB2 0.02 -0.00 -0.01 -0.04 2.88 2.85 2norA7 ASN 4 HB3 0.02 0.05 0.10 -0.04 2.79 2.93 2norA7 ASN 4 HD21 0.02 0.01 0.04 -0.04 7.03 7.06 2norA7 ASN 4 HD22 0.02 0.03 -0.01 -0.04 7.74 7.74 2norA7 ARG 5 H 0.05 0.22 -0.56 -0.55 8.46 7.62 2norA7 ARG 5 HA -0.00 0.18 0.64 -0.75 4.34 4.40 2norA7 ARG 5 HB2 -0.09 0.07 0.10 -0.04 1.90 1.94 2norA7 ARG 5 HB3 -0.09 0.02 0.00 -0.04 1.80 1.68 2norA7 ARG 5 HG2 -0.01 -0.04 -0.00 -0.04 1.67 1.58 2norA7 ARG 5 HG3 -0.04 0.02 0.04 -0.04 1.67 1.65 2norA7 ARG 5 HD2 -0.02 0.01 0.03 -0.04 3.22 3.19 2norA7 ARG 5 HD3 -0.01 -0.02 -0.09 -0.04 3.22 3.06 2norA7 PHE 6 H 0.17 0.21 -0.09 -0.55 8.34 8.07 2norA7 PHE 6 HA 0.00 0.10 0.37 -0.75 4.62 4.33 2norA7 PHE 6 HB2 0.00 0.16 0.17 -0.04 3.15 3.44 2norA7 PHE 6 HB3 0.00 0.04 -0.06 -0.04 3.06 3.00 2norA7 PHE 6 HD2 0.00 0.01 0.07 -0.04 7.28 7.32 2norA7 PHE 6 HE2 0.00 0.01 0.01 -0.04 7.38 7.36 2norA7 PHE 6 HZ 0.00 0.01 0.01 -0.04 7.32 7.29 2norA7 ILE 7 H 0.13 0.12 -0.44 -0.55 8.25 7.51 2norA7 ILE 7 HA 0.08 0.10 0.49 -0.75 4.18 4.09 2norA7 ILE 7 HB 0.04 0.02 0.05 -0.04 1.89 1.96 2norA7 ILE 7 HG12 0.04 -0.05 0.00 -0.04 1.49 1.44 2norA7 ILE 7 HG13 0.06 -0.01 -0.11 -0.04 1.21 1.10 2norA7 ILE 7 HG23 0.05 -0.00 -0.02 -0.04 0.93 0.91 2norA7 ILE 7 HD13 0.03 0.00 -0.27 -0.04 0.88 0.60 2norA7 GLY 8 H 0.04 0.10 -0.53 -0.55 8.43 7.49 2norA7 GLY 8 HA2 0.01 0.08 0.46 -0.51 4.01 4.05 2norA7 GLY 8 HA3 0.01 -0.00 0.31 -0.51 4.01 3.82 2norA7 LEU 9 H 0.02 0.25 -0.30 -0.55 8.37 7.79 2norA7 LEU 9 HA -0.01 0.07 0.51 -0.75 4.35 4.17 2norA7 LEU 9 HB2 -0.04 -0.06 0.05 -0.04 1.64 1.55 2norA7 LEU 9 HB3 -0.01 0.05 0.11 -0.04 1.64 1.75 2norA7 LEU 9 HG 0.00 -0.00 0.06 -0.04 1.64 1.66 2norA7 LEU 9 HD13 -0.03 -0.03 -0.00 -0.04 0.93 0.83 2norA7 LEU 9 HD23 0.07 0.02 -0.28 -0.04 0.89 0.66 2norA7 MET 10 H 0.04 0.08 -0.70 -0.55 8.47 7.34 2norA7 MET 10 HA 0.03 0.14 0.47 -0.75 4.52 4.40 2norA7 MET 10 HB2 0.05 0.05 0.10 -0.04 2.15 2.31 2norA7 MET 10 HB3 0.03 -0.01 0.07 -0.04 2.03 2.07 2norA7 MET 10 HG2 0.03 -0.04 0.01 -0.04 2.63 2.59 2norA7 MET 10 HG3 0.04 0.01 -0.01 -0.04 2.56 2.56 2norA7 MET 10 HE3 0.07 -0.01 -0.05 -0.04 2.10 2.07