============================================================================= 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 -7.773 -5.174 3.410 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2norA14 ASN 2 H 0.00 0.11 0.09 -0.55 8.53 8.18 2norA14 ASN 2 HA 0.00 0.03 0.22 -0.75 4.76 4.26 2norA14 ASN 2 HB2 0.01 -0.09 0.12 -0.04 2.88 2.88 2norA14 ASN 2 HB3 0.01 0.02 0.01 -0.04 2.79 2.79 2norA14 ASN 2 HD21 0.00 0.01 0.03 -0.04 7.03 7.03 2norA14 ASN 2 HD22 0.00 0.02 0.03 -0.04 7.74 7.74 2norA14 PRO 3 HA 0.04 0.11 0.55 -0.51 4.44 4.63 2norA14 PRO 3 HB2 0.01 -0.01 0.24 -0.04 2.28 2.48 2norA14 PRO 3 HB3 -0.07 0.08 0.13 -0.04 2.02 2.13 2norA14 PRO 3 HG2 -0.02 0.06 0.05 -0.04 2.03 2.07 2norA14 PRO 3 HG3 -0.07 0.08 0.07 -0.04 2.03 2.08 2norA14 PRO 3 HD2 0.00 0.12 0.08 -0.04 3.68 3.84 2norA14 PRO 3 HD3 -0.02 0.17 0.15 -0.04 3.65 3.92 2norA14 ASN 4 H 0.03 0.63 -0.72 -0.55 8.53 7.93 2norA14 ASN 4 HA 0.05 0.11 0.36 -0.75 4.76 4.53 2norA14 ASN 4 HB2 0.02 0.06 0.04 -0.04 2.88 2.97 2norA14 ASN 4 HB3 0.03 0.04 -0.07 -0.04 2.79 2.74 2norA14 ASN 4 HD21 0.02 -0.06 -0.07 -0.04 7.03 6.88 2norA14 ASN 4 HD22 0.02 0.04 -0.02 -0.04 7.74 7.74 2norA14 ARG 5 H 0.06 0.14 -0.25 -0.55 8.46 7.86 2norA14 ARG 5 HA 0.03 0.17 0.57 -0.75 4.34 4.36 2norA14 ARG 5 HB2 0.04 0.05 0.07 -0.04 1.90 2.02 2norA14 ARG 5 HB3 0.04 0.03 0.08 -0.04 1.80 1.91 2norA14 ARG 5 HG2 0.09 -0.15 -0.01 -0.04 1.67 1.57 2norA14 ARG 5 HG3 0.10 0.04 -0.28 -0.04 1.67 1.48 2norA14 ARG 5 HD2 0.04 0.02 -0.01 -0.04 3.22 3.23 2norA14 ARG 5 HD3 0.04 0.03 0.02 -0.04 3.22 3.26 2norA14 PHE 6 H 0.20 0.26 -0.34 -0.55 8.34 7.90 2norA14 PHE 6 HA 0.00 0.11 0.49 -0.75 4.62 4.46 2norA14 PHE 6 HB2 0.00 -0.08 0.12 -0.04 3.15 3.15 2norA14 PHE 6 HB3 0.00 0.23 0.11 -0.04 3.06 3.36 2norA14 PHE 6 HD2 0.00 0.00 -0.06 -0.04 7.28 7.18 2norA14 PHE 6 HE2 0.00 0.01 -0.02 -0.04 7.38 7.33 2norA14 PHE 6 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 2norA14 ILE 7 H 0.10 0.21 -0.39 -0.55 8.25 7.62 2norA14 ILE 7 HA -0.02 0.12 0.49 -0.75 4.18 4.02 2norA14 ILE 7 HB 0.04 0.13 0.10 -0.04 1.89 2.12 2norA14 ILE 7 HG12 0.06 0.02 0.02 -0.04 1.49 1.54 2norA14 ILE 7 HG13 0.14 -0.03 -0.05 -0.04 1.21 1.23 2norA14 ILE 7 HG23 0.01 0.00 -0.03 -0.04 0.93 0.87 2norA14 ILE 7 HD13 0.06 0.00 -0.02 -0.04 0.88 0.88 2norA14 GLY 8 H -0.01 0.16 -0.46 -0.55 8.43 7.58 2norA14 GLY 8 HA2 -0.03 0.10 0.44 -0.51 4.01 4.01 2norA14 GLY 8 HA3 -0.02 0.05 0.26 -0.51 4.01 3.79 2norA14 LEU 9 H -0.13 0.17 -0.41 -0.55 8.37 7.46 2norA14 LEU 9 HA -0.09 0.08 0.46 -0.75 4.35 4.06 2norA14 LEU 9 HB2 -0.10 -0.03 0.08 -0.04 1.64 1.54 2norA14 LEU 9 HB3 -0.26 0.05 0.13 -0.04 1.64 1.52 2norA14 LEU 9 HG -0.14 -0.02 0.04 -0.04 1.64 1.47 2norA14 LEU 9 HD13 -0.11 -0.02 0.00 -0.04 0.93 0.76 2norA14 LEU 9 HD23 -0.46 0.02 -0.27 -0.04 0.89 0.14 2norA14 MET 10 H -0.16 0.16 -0.73 -0.55 8.47 7.20 2norA14 MET 10 HA -0.14 0.10 0.32 -0.75 4.52 4.05 2norA14 MET 10 HB2 -0.13 0.06 0.10 -0.04 2.15 2.13 2norA14 MET 10 HB3 -0.06 0.00 0.07 -0.04 2.03 2.00 2norA14 MET 10 HG2 -0.05 -0.04 0.02 -0.04 2.63 2.53 2norA14 MET 10 HG3 -0.11 0.00 0.01 -0.04 2.56 2.43 2norA14 MET 10 HE3 -0.23 -0.01 -0.04 -0.04 2.10 1.78