============================================================================= 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 -8.603 -4.474 3.631 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2norA2 ASN 2 H 0.03 0.11 0.10 -0.55 8.53 8.22 2norA2 ASN 2 HA 0.02 0.03 0.24 -0.75 4.76 4.29 2norA2 ASN 2 HB2 0.02 0.06 0.06 -0.04 2.88 2.98 2norA2 ASN 2 HB3 0.03 -0.20 -0.08 -0.04 2.79 2.50 2norA2 ASN 2 HD21 0.02 -0.21 0.05 -0.04 7.03 6.85 2norA2 ASN 2 HD22 0.01 0.06 0.03 -0.04 7.74 7.81 2norA2 PRO 3 HA 0.06 0.17 0.58 -0.51 4.44 4.74 2norA2 PRO 3 HB2 -0.01 0.06 0.01 -0.04 2.28 2.30 2norA2 PRO 3 HB3 -0.04 0.08 0.11 -0.04 2.02 2.13 2norA2 PRO 3 HG2 0.00 0.06 0.07 -0.04 2.03 2.12 2norA2 PRO 3 HG3 -0.01 0.10 0.08 -0.04 2.03 2.16 2norA2 PRO 3 HD2 0.01 0.07 0.21 -0.04 3.68 3.93 2norA2 PRO 3 HD3 0.01 0.20 0.19 -0.04 3.65 4.00 2norA2 ASN 4 H 0.03 0.18 -0.11 -0.55 8.53 8.09 2norA2 ASN 4 HA 0.05 0.12 0.38 -0.75 4.76 4.56 2norA2 ASN 4 HB2 0.02 0.01 0.09 -0.04 2.88 2.96 2norA2 ASN 4 HB3 0.03 0.04 -0.08 -0.04 2.79 2.74 2norA2 ASN 4 HD21 0.02 0.05 0.04 -0.04 7.03 7.10 2norA2 ASN 4 HD22 0.03 -0.06 0.24 -0.04 7.74 7.91 2norA2 ARG 5 H 0.07 0.21 -0.77 -0.55 8.46 7.41 2norA2 ARG 5 HA 0.03 0.14 0.52 -0.75 4.34 4.27 2norA2 ARG 5 HB2 0.07 0.29 0.07 -0.04 1.90 2.28 2norA2 ARG 5 HB3 0.03 0.01 0.04 -0.04 1.80 1.84 2norA2 ARG 5 HG2 0.03 -0.14 -0.10 -0.04 1.67 1.42 2norA2 ARG 5 HG3 0.03 -0.01 0.02 -0.04 1.67 1.68 2norA2 ARG 5 HD2 0.01 0.02 0.02 -0.04 3.22 3.23 2norA2 ARG 5 HD3 0.01 -0.00 -0.04 -0.04 3.22 3.15 2norA2 PHE 6 H 0.20 0.39 -0.25 -0.55 8.34 8.13 2norA2 PHE 6 HA 0.00 0.10 0.50 -0.75 4.62 4.47 2norA2 PHE 6 HB2 0.00 -0.02 0.20 -0.04 3.15 3.29 2norA2 PHE 6 HB3 0.00 0.07 0.03 -0.04 3.06 3.12 2norA2 PHE 6 HD2 0.00 0.00 -0.04 -0.04 7.28 7.20 2norA2 PHE 6 HE2 0.00 0.00 -0.01 -0.04 7.38 7.33 2norA2 PHE 6 HZ 0.00 0.00 -0.00 -0.04 7.32 7.28 2norA2 ILE 7 H 0.12 0.20 -0.38 -0.55 8.25 7.63 2norA2 ILE 7 HA 0.09 0.09 0.50 -0.75 4.18 4.11 2norA2 ILE 7 HB 0.05 0.15 0.07 -0.04 1.89 2.11 2norA2 ILE 7 HG12 0.09 0.04 0.04 -0.04 1.49 1.63 2norA2 ILE 7 HG13 0.05 -0.02 0.02 -0.04 1.21 1.22 2norA2 ILE 7 HG23 0.03 0.00 0.03 -0.04 0.93 0.95 2norA2 ILE 7 HD13 0.09 0.00 -0.05 -0.04 0.88 0.89 2norA2 GLY 8 H 0.02 0.14 -0.45 -0.55 8.43 7.59 2norA2 GLY 8 HA2 -0.01 0.11 0.45 -0.51 4.01 4.05 2norA2 GLY 8 HA3 -0.01 0.02 0.26 -0.51 4.01 3.77 2norA2 LEU 9 H -0.09 0.14 -0.41 -0.55 8.37 7.47 2norA2 LEU 9 HA -0.09 0.08 0.50 -0.75 4.35 4.09 2norA2 LEU 9 HB2 -0.17 -0.04 0.08 -0.04 1.64 1.46 2norA2 LEU 9 HB3 -0.31 0.04 0.13 -0.04 1.64 1.45 2norA2 LEU 9 HG -0.17 -0.02 0.06 -0.04 1.64 1.47 2norA2 LEU 9 HD13 -0.27 -0.02 0.01 -0.04 0.93 0.60 2norA2 LEU 9 HD23 -0.45 0.01 -0.21 -0.04 0.89 0.21 2norA2 MET 10 H -0.05 0.12 -0.72 -0.55 8.47 7.27 2norA2 MET 10 HA -0.04 0.10 0.34 -0.75 4.52 4.17 2norA2 MET 10 HB2 0.02 0.22 0.12 -0.04 2.15 2.46 2norA2 MET 10 HB3 0.01 -0.05 0.06 -0.04 2.03 2.02 2norA2 MET 10 HG2 0.00 -0.00 -0.06 -0.04 2.63 2.53 2norA2 MET 10 HG3 0.10 -0.02 0.01 -0.04 2.56 2.61 2norA2 MET 10 HE3 0.06 -0.00 -0.02 -0.04 2.10 2.09