============================================================================= 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 -8.618 -4.440 3.628 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2norA8 ASN 2 H 0.00 0.13 0.09 -0.55 8.53 8.20 2norA8 ASN 2 HA 0.01 -0.01 0.23 -0.75 4.76 4.23 2norA8 ASN 2 HB2 0.01 0.01 0.08 -0.04 2.88 2.94 2norA8 ASN 2 HB3 0.02 -0.01 -0.06 -0.04 2.79 2.69 2norA8 ASN 2 HD21 0.00 0.01 0.02 -0.04 7.03 7.02 2norA8 ASN 2 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 2norA8 PRO 3 HA 0.09 0.11 0.55 -0.51 4.44 4.68 2norA8 PRO 3 HB2 0.07 -0.01 0.24 -0.04 2.28 2.54 2norA8 PRO 3 HB3 0.09 0.08 0.14 -0.04 2.02 2.28 2norA8 PRO 3 HG2 -0.04 0.07 0.05 -0.04 2.03 2.07 2norA8 PRO 3 HG3 -0.03 0.08 0.07 -0.04 2.03 2.11 2norA8 PRO 3 HD2 0.00 0.13 0.08 -0.04 3.68 3.85 2norA8 PRO 3 HD3 0.00 0.10 0.15 -0.04 3.65 3.86 2norA8 ASN 4 H 0.04 0.65 -0.72 -0.55 8.53 7.96 2norA8 ASN 4 HA 0.04 0.10 0.34 -0.75 4.76 4.48 2norA8 ASN 4 HB2 0.02 0.02 0.07 -0.04 2.88 2.96 2norA8 ASN 4 HB3 0.02 0.03 0.03 -0.04 2.79 2.83 2norA8 ASN 4 HD21 0.02 -0.00 -0.11 -0.04 7.03 6.90 2norA8 ASN 4 HD22 0.02 0.01 -0.07 -0.04 7.74 7.66 2norA8 ARG 5 H 0.07 0.10 -0.36 -0.55 8.46 7.72 2norA8 ARG 5 HA 0.03 0.19 0.60 -0.75 4.34 4.39 2norA8 ARG 5 HB2 0.04 -0.01 0.04 -0.04 1.90 1.93 2norA8 ARG 5 HB3 -0.00 0.05 0.02 -0.04 1.80 1.82 2norA8 ARG 5 HG2 0.02 -0.04 -0.03 -0.04 1.67 1.58 2norA8 ARG 5 HG3 0.01 0.04 0.02 -0.04 1.67 1.69 2norA8 ARG 5 HD2 -0.00 0.01 0.04 -0.04 3.22 3.23 2norA8 ARG 5 HD3 0.01 0.02 -0.02 -0.04 3.22 3.19 2norA8 PHE 6 H 0.20 0.31 -0.26 -0.55 8.34 8.03 2norA8 PHE 6 HA 0.00 0.10 0.48 -0.75 4.62 4.45 2norA8 PHE 6 HB2 0.00 -0.09 0.17 -0.04 3.15 3.19 2norA8 PHE 6 HB3 0.00 0.10 0.03 -0.04 3.06 3.15 2norA8 PHE 6 HD2 0.00 -0.02 0.00 -0.04 7.28 7.22 2norA8 PHE 6 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 2norA8 PHE 6 HZ 0.00 0.01 -0.00 -0.04 7.32 7.29 2norA8 ILE 7 H 0.13 0.20 -0.39 -0.55 8.25 7.64 2norA8 ILE 7 HA 0.12 0.10 0.49 -0.75 4.18 4.13 2norA8 ILE 7 HB 0.05 0.14 0.07 -0.04 1.89 2.12 2norA8 ILE 7 HG12 0.04 0.01 -0.00 -0.04 1.49 1.50 2norA8 ILE 7 HG13 0.08 -0.03 -0.04 -0.04 1.21 1.18 2norA8 ILE 7 HG23 0.03 0.00 -0.01 -0.04 0.93 0.91 2norA8 ILE 7 HD13 0.03 0.00 -0.02 -0.04 0.88 0.85 2norA8 GLY 8 H 0.04 0.13 -0.46 -0.55 8.43 7.60 2norA8 GLY 8 HA2 0.01 0.11 0.45 -0.51 4.01 4.07 2norA8 GLY 8 HA3 0.01 0.02 0.27 -0.51 4.01 3.79 2norA8 LEU 9 H -0.02 0.14 -0.40 -0.55 8.37 7.54 2norA8 LEU 9 HA -0.05 0.08 0.49 -0.75 4.35 4.12 2norA8 LEU 9 HB2 -0.15 -0.04 0.08 -0.04 1.64 1.49 2norA8 LEU 9 HB3 -0.21 0.03 0.13 -0.04 1.64 1.55 2norA8 LEU 9 HG -0.09 -0.01 0.04 -0.04 1.64 1.53 2norA8 LEU 9 HD13 -0.26 -0.02 0.01 -0.04 0.93 0.62 2norA8 LEU 9 HD23 -0.16 0.02 -0.17 -0.04 0.89 0.54 2norA8 MET 10 H 0.04 0.12 -0.74 -0.55 8.47 7.35 2norA8 MET 10 HA 0.04 0.09 0.30 -0.75 4.52 4.20 2norA8 MET 10 HB2 0.08 0.09 0.11 -0.04 2.15 2.38 2norA8 MET 10 HB3 0.04 -0.01 0.07 -0.04 2.03 2.09 2norA8 MET 10 HG2 0.11 -0.00 -0.02 -0.04 2.63 2.67 2norA8 MET 10 HG3 0.09 -0.05 0.01 -0.04 2.56 2.57 2norA8 MET 10 HE3 0.05 -0.00 0.01 -0.04 2.10 2.11