============================================================================= 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 -8.927 -4.374 3.987 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2norA16 ASN 2 H -0.00 0.12 0.09 -0.55 8.53 8.19 2norA16 ASN 2 HA 0.00 -0.01 0.22 -0.75 4.76 4.21 2norA16 ASN 2 HB2 -0.01 0.01 0.08 -0.04 2.88 2.91 2norA16 ASN 2 HB3 -0.01 -0.00 -0.05 -0.04 2.79 2.68 2norA16 ASN 2 HD21 -0.00 -0.05 -0.02 -0.04 7.03 6.91 2norA16 ASN 2 HD22 -0.00 0.02 0.01 -0.04 7.74 7.73 2norA16 PRO 3 HA -0.00 0.11 0.54 -0.51 4.44 4.58 2norA16 PRO 3 HB2 -0.07 0.01 0.26 -0.04 2.28 2.44 2norA16 PRO 3 HB3 -0.08 0.07 0.14 -0.04 2.02 2.11 2norA16 PRO 3 HG2 -0.03 0.06 0.06 -0.04 2.03 2.08 2norA16 PRO 3 HG3 -0.05 0.07 0.08 -0.04 2.03 2.10 2norA16 PRO 3 HD2 -0.01 0.12 0.09 -0.04 3.68 3.84 2norA16 PRO 3 HD3 -0.02 0.10 0.15 -0.04 3.65 3.84 2norA16 ASN 4 H 0.02 0.65 -0.73 -0.55 8.53 7.92 2norA16 ASN 4 HA 0.05 0.13 0.55 -0.75 4.76 4.74 2norA16 ASN 4 HB2 0.03 0.01 0.13 -0.04 2.88 3.00 2norA16 ASN 4 HB3 0.02 0.03 -0.01 -0.04 2.79 2.79 2norA16 ASN 4 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.99 2norA16 ASN 4 HD22 0.01 0.02 -0.04 -0.04 7.74 7.69 2norA16 ARG 5 H 0.06 0.08 -0.45 -0.55 8.46 7.61 2norA16 ARG 5 HA 0.05 0.19 0.62 -0.75 4.34 4.45 2norA16 ARG 5 HB2 0.06 -0.01 0.07 -0.04 1.90 1.99 2norA16 ARG 5 HB3 0.09 0.05 -0.04 -0.04 1.80 1.85 2norA16 ARG 5 HG2 0.04 0.03 0.04 -0.04 1.67 1.74 2norA16 ARG 5 HG3 0.03 0.00 -0.02 -0.04 1.67 1.64 2norA16 ARG 5 HD2 0.02 0.02 0.01 -0.04 3.22 3.23 2norA16 ARG 5 HD3 0.03 -0.01 0.02 -0.04 3.22 3.22 2norA16 PHE 6 H 0.22 0.25 -0.20 -0.55 8.34 8.06 2norA16 PHE 6 HA 0.00 0.15 0.49 -0.75 4.62 4.50 2norA16 PHE 6 HB2 0.00 0.06 0.14 -0.04 3.15 3.30 2norA16 PHE 6 HB3 0.00 0.05 -0.06 -0.04 3.06 3.02 2norA16 PHE 6 HD2 0.00 -0.01 -0.04 -0.04 7.28 7.19 2norA16 PHE 6 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 2norA16 PHE 6 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 2norA16 ILE 7 H 0.11 0.13 -0.35 -0.55 8.25 7.60 2norA16 ILE 7 HA 0.02 0.08 0.40 -0.75 4.18 3.93 2norA16 ILE 7 HB 0.04 0.15 0.04 -0.04 1.89 2.08 2norA16 ILE 7 HG12 0.08 -0.05 0.06 -0.04 1.49 1.54 2norA16 ILE 7 HG13 0.04 0.02 0.03 -0.04 1.21 1.27 2norA16 ILE 7 HG23 0.02 0.00 -0.00 -0.04 0.93 0.91 2norA16 ILE 7 HD13 0.06 0.00 -0.03 -0.04 0.88 0.87 2norA16 GLY 8 H 0.03 0.14 -0.50 -0.55 8.43 7.55 2norA16 GLY 8 HA2 -0.01 0.09 0.44 -0.51 4.01 4.02 2norA16 GLY 8 HA3 0.00 0.04 0.24 -0.51 4.01 3.78 2norA16 LEU 9 H -0.06 0.11 -0.47 -0.55 8.37 7.41 2norA16 LEU 9 HA -0.07 0.10 0.56 -0.75 4.35 4.18 2norA16 LEU 9 HB2 -0.36 0.05 0.07 -0.04 1.64 1.36 2norA16 LEU 9 HB3 -0.17 -0.04 0.11 -0.04 1.64 1.50 2norA16 LEU 9 HG -0.01 0.05 0.13 -0.04 1.64 1.78 2norA16 LEU 9 HD13 0.00 -0.03 -0.02 -0.04 0.93 0.85 2norA16 LEU 9 HD23 -0.01 -0.02 -0.12 -0.04 0.89 0.70 2norA16 MET 10 H -0.09 0.11 -0.62 -0.55 8.47 7.32 2norA16 MET 10 HA -0.11 0.14 0.50 -0.75 4.52 4.29 2norA16 MET 10 HB2 -0.08 0.06 0.10 -0.04 2.15 2.19 2norA16 MET 10 HB3 -0.04 -0.00 0.07 -0.04 2.03 2.02 2norA16 MET 10 HG2 -0.04 -0.05 -0.00 -0.04 2.63 2.49 2norA16 MET 10 HG3 -0.07 -0.01 0.02 -0.04 2.56 2.47 2norA16 MET 10 HE3 -0.19 -0.00 -0.13 -0.04 2.10 1.74