============================================================================= 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 -8.799 -4.172 3.703 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2norA11 ASN 2 H 0.02 0.11 0.09 -0.55 8.53 8.20 2norA11 ASN 2 HA 0.01 0.04 0.23 -0.75 4.76 4.28 2norA11 ASN 2 HB2 0.02 0.03 0.10 -0.04 2.88 2.99 2norA11 ASN 2 HB3 0.02 -0.15 0.02 -0.04 2.79 2.64 2norA11 ASN 2 HD21 0.01 -0.00 0.03 -0.04 7.03 7.02 2norA11 ASN 2 HD22 0.01 0.02 0.01 -0.04 7.74 7.74 2norA11 PRO 3 HA 0.11 0.08 0.54 -0.51 4.44 4.66 2norA11 PRO 3 HB2 -0.01 0.03 0.23 -0.04 2.28 2.48 2norA11 PRO 3 HB3 0.00 0.07 0.13 -0.04 2.02 2.18 2norA11 PRO 3 HG2 -0.02 0.06 0.05 -0.04 2.03 2.08 2norA11 PRO 3 HG3 -0.03 0.08 0.07 -0.04 2.03 2.11 2norA11 PRO 3 HD2 0.01 0.12 0.09 -0.04 3.68 3.85 2norA11 PRO 3 HD3 0.01 0.17 0.15 -0.04 3.65 3.94 2norA11 ASN 4 H 0.05 0.60 -0.70 -0.55 8.53 7.93 2norA11 ASN 4 HA 0.04 0.17 0.55 -0.75 4.76 4.78 2norA11 ASN 4 HB2 0.03 0.06 0.03 -0.04 2.88 2.95 2norA11 ASN 4 HB3 0.02 0.04 -0.02 -0.04 2.79 2.79 2norA11 ASN 4 HD21 0.02 0.02 -0.00 -0.04 7.03 7.02 2norA11 ASN 4 HD22 0.01 0.02 -0.01 -0.04 7.74 7.72 2norA11 ARG 5 H 0.07 0.20 0.02 -0.55 8.46 8.20 2norA11 ARG 5 HA 0.02 0.20 0.62 -0.75 4.34 4.42 2norA11 ARG 5 HB2 -0.01 0.05 0.06 -0.04 1.90 1.95 2norA11 ARG 5 HB3 0.02 0.04 0.09 -0.04 1.80 1.91 2norA11 ARG 5 HG2 0.09 -0.18 0.07 -0.04 1.67 1.61 2norA11 ARG 5 HG3 0.02 0.04 -0.06 -0.04 1.67 1.64 2norA11 ARG 5 HD2 0.03 -0.02 0.11 -0.04 3.22 3.30 2norA11 ARG 5 HD3 0.06 0.15 0.13 -0.04 3.22 3.51 2norA11 PHE 6 H 0.20 0.08 -0.37 -0.55 8.34 7.70 2norA11 PHE 6 HA 0.00 0.13 0.45 -0.75 4.62 4.44 2norA11 PHE 6 HB2 0.00 -0.10 0.08 -0.04 3.15 3.09 2norA11 PHE 6 HB3 0.00 0.13 -0.06 -0.04 3.06 3.09 2norA11 PHE 6 HD2 0.00 -0.02 -0.00 -0.04 7.28 7.22 2norA11 PHE 6 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 2norA11 PHE 6 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 2norA11 ILE 7 H 0.12 0.15 -0.49 -0.55 8.25 7.49 2norA11 ILE 7 HA 0.11 0.10 0.49 -0.75 4.18 4.12 2norA11 ILE 7 HB 0.05 0.13 0.07 -0.04 1.89 2.10 2norA11 ILE 7 HG12 0.04 -0.00 0.02 -0.04 1.49 1.51 2norA11 ILE 7 HG13 0.08 -0.02 -0.01 -0.04 1.21 1.22 2norA11 ILE 7 HG23 0.03 0.01 -0.04 -0.04 0.93 0.89 2norA11 ILE 7 HD13 0.03 -0.02 0.04 -0.04 0.88 0.89 2norA11 GLY 8 H 0.04 0.12 -0.48 -0.55 8.43 7.56 2norA11 GLY 8 HA2 0.01 0.12 0.45 -0.51 4.01 4.08 2norA11 GLY 8 HA3 0.00 0.02 0.26 -0.51 4.01 3.79 2norA11 LEU 9 H -0.02 0.13 -0.41 -0.55 8.37 7.53 2norA11 LEU 9 HA -0.04 0.09 0.52 -0.75 4.35 4.16 2norA11 LEU 9 HB2 -0.14 -0.04 0.07 -0.04 1.64 1.49 2norA11 LEU 9 HB3 -0.19 0.02 0.11 -0.04 1.64 1.54 2norA11 LEU 9 HG -0.08 -0.01 0.04 -0.04 1.64 1.55 2norA11 LEU 9 HD13 -0.24 -0.02 0.00 -0.04 0.93 0.63 2norA11 LEU 9 HD23 -0.10 0.01 -0.24 -0.04 0.89 0.51 2norA11 MET 10 H 0.04 0.14 -0.72 -0.55 8.47 7.38 2norA11 MET 10 HA 0.04 0.15 0.49 -0.75 4.52 4.44 2norA11 MET 10 HB2 0.09 0.05 0.11 -0.04 2.15 2.35 2norA11 MET 10 HB3 0.05 -0.01 0.07 -0.04 2.03 2.10 2norA11 MET 10 HG2 0.12 0.00 -0.06 -0.04 2.63 2.65 2norA11 MET 10 HG3 0.09 -0.05 -0.00 -0.04 2.56 2.56 2norA11 MET 10 HE3 0.05 -0.01 -0.01 -0.04 2.10 2.10