============================================================================= 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 -9.034 -2.204 4.019 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2norA3 ASN 2 H -0.01 0.11 0.10 -0.55 8.53 8.18 2norA3 ASN 2 HA 0.02 0.03 0.24 -0.75 4.76 4.29 2norA3 ASN 2 HB2 -0.00 0.06 0.05 -0.04 2.88 2.95 2norA3 ASN 2 HB3 0.01 -0.17 -0.08 -0.04 2.79 2.50 2norA3 ASN 2 HD21 0.01 0.02 0.02 -0.04 7.03 7.04 2norA3 ASN 2 HD22 0.00 0.02 0.03 -0.04 7.74 7.75 2norA3 PRO 3 HA 0.15 0.15 0.56 -0.51 4.44 4.79 2norA3 PRO 3 HB2 0.08 0.04 0.08 -0.04 2.28 2.45 2norA3 PRO 3 HB3 0.10 0.07 0.12 -0.04 2.02 2.27 2norA3 PRO 3 HG2 0.04 0.06 0.04 -0.04 2.03 2.13 2norA3 PRO 3 HG3 0.04 0.08 0.07 -0.04 2.03 2.19 2norA3 PRO 3 HD2 0.03 0.09 0.17 -0.04 3.68 3.93 2norA3 PRO 3 HD3 0.03 0.18 0.18 -0.04 3.65 4.00 2norA3 ASN 4 H 0.04 0.11 -0.48 -0.55 8.53 7.66 2norA3 ASN 4 HA 0.06 0.16 0.57 -0.75 4.76 4.80 2norA3 ASN 4 HB2 0.02 -0.01 0.03 -0.04 2.88 2.88 2norA3 ASN 4 HB3 0.02 0.05 0.06 -0.04 2.79 2.88 2norA3 ASN 4 HD21 0.02 -0.00 0.00 -0.04 7.03 7.01 2norA3 ASN 4 HD22 0.02 0.04 -0.00 -0.04 7.74 7.75 2norA3 ARG 5 H 0.03 0.27 -0.59 -0.55 8.46 7.61 2norA3 ARG 5 HA -0.02 0.16 0.61 -0.75 4.34 4.33 2norA3 ARG 5 HB2 -0.08 0.31 0.15 -0.04 1.90 2.24 2norA3 ARG 5 HB3 -0.17 0.01 -0.04 -0.04 1.80 1.57 2norA3 ARG 5 HG2 -0.07 0.02 0.04 -0.04 1.67 1.62 2norA3 ARG 5 HG3 -0.03 -0.02 0.00 -0.04 1.67 1.58 2norA3 ARG 5 HD2 -0.03 -0.05 0.01 -0.04 3.22 3.11 2norA3 ARG 5 HD3 -0.04 0.25 0.11 -0.04 3.22 3.51 2norA3 PHE 6 H 0.16 0.27 -0.19 -0.55 8.34 8.03 2norA3 PHE 6 HA 0.00 0.13 0.46 -0.75 4.62 4.45 2norA3 PHE 6 HB2 0.00 0.18 0.15 -0.04 3.15 3.44 2norA3 PHE 6 HB3 0.00 0.03 -0.04 -0.04 3.06 3.00 2norA3 PHE 6 HD2 0.00 0.02 0.08 -0.04 7.28 7.33 2norA3 PHE 6 HE2 0.00 0.01 0.01 -0.04 7.38 7.35 2norA3 PHE 6 HZ 0.00 0.01 -0.00 -0.04 7.32 7.29 2norA3 ILE 7 H 0.11 0.13 -0.47 -0.55 8.25 7.48 2norA3 ILE 7 HA 0.07 0.11 0.48 -0.75 4.18 4.08 2norA3 ILE 7 HB 0.05 0.14 0.04 -0.04 1.89 2.08 2norA3 ILE 7 HG12 0.03 0.02 0.01 -0.04 1.49 1.52 2norA3 ILE 7 HG13 0.06 -0.01 -0.06 -0.04 1.21 1.16 2norA3 ILE 7 HG23 0.03 0.01 -0.04 -0.04 0.93 0.88 2norA3 ILE 7 HD13 0.06 -0.02 0.04 -0.04 0.88 0.92 2norA3 GLY 8 H 0.03 0.15 -0.49 -0.55 8.43 7.57 2norA3 GLY 8 HA2 0.01 0.09 0.44 -0.51 4.01 4.04 2norA3 GLY 8 HA3 0.00 0.03 0.27 -0.51 4.01 3.80 2norA3 LEU 9 H 0.03 0.13 -0.39 -0.55 8.37 7.60 2norA3 LEU 9 HA 0.01 0.08 0.48 -0.75 4.35 4.16 2norA3 LEU 9 HB2 -0.02 -0.04 0.07 -0.04 1.64 1.61 2norA3 LEU 9 HB3 0.05 0.03 0.12 -0.04 1.64 1.80 2norA3 LEU 9 HG 0.04 0.01 0.04 -0.04 1.64 1.69 2norA3 LEU 9 HD13 0.04 -0.02 0.01 -0.04 0.93 0.91 2norA3 LEU 9 HD23 0.12 0.02 -0.18 -0.04 0.89 0.81 2norA3 MET 10 H 0.05 0.07 -0.74 -0.55 8.47 7.30 2norA3 MET 10 HA 0.03 0.12 0.38 -0.75 4.52 4.30 2norA3 MET 10 HB2 0.04 0.08 0.10 -0.04 2.15 2.33 2norA3 MET 10 HB3 0.03 -0.02 0.06 -0.04 2.03 2.06 2norA3 MET 10 HG2 0.02 -0.04 0.01 -0.04 2.63 2.58 2norA3 MET 10 HG3 0.03 0.01 -0.01 -0.04 2.56 2.55 2norA3 MET 10 HE3 0.03 -0.02 -0.04 -0.04 2.10 2.04