============================================================================= 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 -7.862 -5.126 3.442 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2norA12 ASN 2 H 0.01 0.11 0.09 -0.55 8.53 8.19 2norA12 ASN 2 HA -0.00 0.03 0.23 -0.75 4.76 4.26 2norA12 ASN 2 HB2 0.01 0.02 0.11 -0.04 2.88 2.98 2norA12 ASN 2 HB3 0.01 -0.13 -0.01 -0.04 2.79 2.63 2norA12 ASN 2 HD21 0.01 -0.05 -0.03 -0.04 7.03 6.92 2norA12 ASN 2 HD22 0.00 0.03 -0.00 -0.04 7.74 7.73 2norA12 PRO 3 HA 0.06 0.11 0.55 -0.51 4.44 4.65 2norA12 PRO 3 HB2 -0.02 -0.01 0.24 -0.04 2.28 2.45 2norA12 PRO 3 HB3 0.00 0.08 0.14 -0.04 2.02 2.20 2norA12 PRO 3 HG2 -0.07 0.06 0.05 -0.04 2.03 2.02 2norA12 PRO 3 HG3 -0.06 0.08 0.07 -0.04 2.03 2.08 2norA12 PRO 3 HD2 -0.01 0.12 0.09 -0.04 3.68 3.83 2norA12 PRO 3 HD3 -0.01 0.17 0.15 -0.04 3.65 3.92 2norA12 ASN 4 H 0.03 0.63 -0.72 -0.55 8.53 7.93 2norA12 ASN 4 HA 0.04 0.11 0.36 -0.75 4.76 4.52 2norA12 ASN 4 HB2 0.02 0.07 0.05 -0.04 2.88 2.98 2norA12 ASN 4 HB3 0.03 0.04 -0.06 -0.04 2.79 2.76 2norA12 ASN 4 HD21 0.01 -0.08 -0.09 -0.04 7.03 6.83 2norA12 ASN 4 HD22 0.01 0.04 -0.03 -0.04 7.74 7.72 2norA12 ARG 5 H 0.06 0.13 -0.27 -0.55 8.46 7.83 2norA12 ARG 5 HA 0.03 0.18 0.60 -0.75 4.34 4.40 2norA12 ARG 5 HB2 0.05 0.00 0.07 -0.04 1.90 1.98 2norA12 ARG 5 HB3 0.03 0.05 -0.02 -0.04 1.80 1.82 2norA12 ARG 5 HG2 0.01 0.04 0.02 -0.04 1.67 1.70 2norA12 ARG 5 HG3 0.02 0.02 0.00 -0.04 1.67 1.67 2norA12 ARG 5 HD2 0.03 -0.03 0.05 -0.04 3.22 3.22 2norA12 ARG 5 HD3 0.02 0.03 0.02 -0.04 3.22 3.25 2norA12 PHE 6 H 0.20 0.24 -0.31 -0.55 8.34 7.92 2norA12 PHE 6 HA 0.00 0.12 0.48 -0.75 4.62 4.46 2norA12 PHE 6 HB2 0.00 -0.08 0.13 -0.04 3.15 3.16 2norA12 PHE 6 HB3 0.00 0.21 0.11 -0.04 3.06 3.34 2norA12 PHE 6 HD2 0.00 -0.01 -0.16 -0.04 7.28 7.08 2norA12 PHE 6 HE2 0.00 0.01 -0.02 -0.04 7.38 7.33 2norA12 PHE 6 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 2norA12 ILE 7 H 0.15 0.20 -0.40 -0.55 8.25 7.65 2norA12 ILE 7 HA 0.16 0.10 0.49 -0.75 4.18 4.18 2norA12 ILE 7 HB 0.06 0.15 0.06 -0.04 1.89 2.13 2norA12 ILE 7 HG12 0.07 0.00 0.00 -0.04 1.49 1.53 2norA12 ILE 7 HG13 0.14 -0.03 -0.04 -0.04 1.21 1.24 2norA12 ILE 7 HG23 0.04 -0.00 0.01 -0.04 0.93 0.93 2norA12 ILE 7 HD13 0.04 0.01 -0.01 -0.04 0.88 0.87 2norA12 GLY 8 H 0.03 0.15 -0.47 -0.55 8.43 7.61 2norA12 GLY 8 HA2 0.00 0.08 0.44 -0.51 4.01 4.03 2norA12 GLY 8 HA3 -0.00 0.05 0.26 -0.51 4.01 3.81 2norA12 LEU 9 H -0.07 0.14 -0.41 -0.55 8.37 7.48 2norA12 LEU 9 HA -0.08 0.08 0.46 -0.75 4.35 4.06 2norA12 LEU 9 HB2 -0.16 -0.05 0.08 -0.04 1.64 1.47 2norA12 LEU 9 HB3 -0.31 0.03 0.13 -0.04 1.64 1.45 2norA12 LEU 9 HG -0.17 0.03 0.02 -0.04 1.64 1.48 2norA12 LEU 9 HD13 -0.24 -0.03 0.01 -0.04 0.93 0.63 2norA12 LEU 9 HD23 -0.53 0.01 -0.22 -0.04 0.89 0.11 2norA12 MET 10 H -0.04 0.09 -0.73 -0.55 8.47 7.24 2norA12 MET 10 HA -0.03 0.08 0.26 -0.75 4.52 4.07 2norA12 MET 10 HB2 0.05 0.08 0.10 -0.04 2.15 2.33 2norA12 MET 10 HB3 0.03 0.00 0.06 -0.04 2.03 2.08 2norA12 MET 10 HG2 0.05 -0.04 0.03 -0.04 2.63 2.63 2norA12 MET 10 HG3 0.03 -0.00 0.02 -0.04 2.56 2.57 2norA12 MET 10 HE3 0.18 -0.01 -0.02 -0.04 2.10 2.20