============================================================================= 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 -9.038 -2.250 4.024 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2norA13 ASN 2 H 0.02 0.11 0.09 -0.55 8.53 8.21 2norA13 ASN 2 HA 0.03 0.03 0.23 -0.75 4.76 4.29 2norA13 ASN 2 HB2 0.02 0.01 0.12 -0.04 2.88 2.99 2norA13 ASN 2 HB3 0.03 -0.11 -0.02 -0.04 2.79 2.65 2norA13 ASN 2 HD21 0.02 -0.03 -0.01 -0.04 7.03 6.96 2norA13 ASN 2 HD22 0.01 0.03 0.01 -0.04 7.74 7.74 2norA13 PRO 3 HA 0.22 0.11 0.55 -0.51 4.44 4.80 2norA13 PRO 3 HB2 0.12 0.00 0.24 -0.04 2.28 2.60 2norA13 PRO 3 HB3 0.17 0.08 0.13 -0.04 2.02 2.36 2norA13 PRO 3 HG2 0.01 0.06 0.05 -0.04 2.03 2.10 2norA13 PRO 3 HG3 -0.00 0.08 0.07 -0.04 2.03 2.14 2norA13 PRO 3 HD2 0.03 0.11 0.09 -0.04 3.68 3.87 2norA13 PRO 3 HD3 0.03 0.17 0.15 -0.04 3.65 3.97 2norA13 ASN 4 H 0.06 0.63 -0.71 -0.55 8.53 7.96 2norA13 ASN 4 HA 0.06 0.12 0.42 -0.75 4.76 4.61 2norA13 ASN 4 HB2 0.03 0.08 0.04 -0.04 2.88 2.99 2norA13 ASN 4 HB3 0.02 0.04 -0.02 -0.04 2.79 2.79 2norA13 ASN 4 HD21 0.02 -0.01 0.06 -0.04 7.03 7.07 2norA13 ASN 4 HD22 0.02 0.03 0.00 -0.04 7.74 7.75 2norA13 ARG 5 H 0.06 0.15 -0.19 -0.55 8.46 7.93 2norA13 ARG 5 HA -0.01 0.18 0.57 -0.75 4.34 4.32 2norA13 ARG 5 HB2 -0.10 0.05 0.05 -0.04 1.90 1.86 2norA13 ARG 5 HB3 -0.04 0.04 0.08 -0.04 1.80 1.84 2norA13 ARG 5 HG2 -0.02 -0.17 0.00 -0.04 1.67 1.44 2norA13 ARG 5 HG3 -0.24 0.05 -0.09 -0.04 1.67 1.36 2norA13 ARG 5 HD2 -0.01 0.01 0.07 -0.04 3.22 3.26 2norA13 ARG 5 HD3 0.05 0.04 0.07 -0.04 3.22 3.34 2norA13 PHE 6 H 0.20 0.21 -0.36 -0.55 8.34 7.84 2norA13 PHE 6 HA 0.00 0.12 0.48 -0.75 4.62 4.47 2norA13 PHE 6 HB2 0.00 0.22 0.17 -0.04 3.15 3.50 2norA13 PHE 6 HB3 0.00 0.03 -0.03 -0.04 3.06 3.02 2norA13 PHE 6 HD2 0.00 -0.04 0.05 -0.04 7.28 7.25 2norA13 PHE 6 HE2 0.00 0.01 -0.00 -0.04 7.38 7.35 2norA13 PHE 6 HZ 0.00 0.01 -0.00 -0.04 7.32 7.29 2norA13 ILE 7 H 0.11 0.19 -0.41 -0.55 8.25 7.59 2norA13 ILE 7 HA 0.07 0.10 0.49 -0.75 4.18 4.09 2norA13 ILE 7 HB 0.04 0.14 0.05 -0.04 1.89 2.08 2norA13 ILE 7 HG12 0.09 0.07 0.09 -0.04 1.49 1.69 2norA13 ILE 7 HG13 0.04 -0.01 0.03 -0.04 1.21 1.23 2norA13 ILE 7 HG23 0.03 -0.01 0.04 -0.04 0.93 0.95 2norA13 ILE 7 HD13 0.04 0.01 -0.03 -0.04 0.88 0.85 2norA13 GLY 8 H 0.03 0.15 -0.48 -0.55 8.43 7.59 2norA13 GLY 8 HA2 0.01 0.09 0.44 -0.51 4.01 4.04 2norA13 GLY 8 HA3 -0.00 0.05 0.26 -0.51 4.01 3.81 2norA13 LEU 9 H 0.01 0.14 -0.41 -0.55 8.37 7.57 2norA13 LEU 9 HA -0.01 0.10 0.50 -0.75 4.35 4.18 2norA13 LEU 9 HB2 -0.05 -0.04 0.07 -0.04 1.64 1.59 2norA13 LEU 9 HB3 -0.01 0.02 0.12 -0.04 1.64 1.73 2norA13 LEU 9 HG 0.02 0.02 0.03 -0.04 1.64 1.67 2norA13 LEU 9 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.87 2norA13 LEU 9 HD23 0.12 0.00 -0.22 -0.04 0.89 0.75 2norA13 MET 10 H 0.04 0.08 -0.73 -0.55 8.47 7.31 2norA13 MET 10 HA 0.03 0.13 0.45 -0.75 4.52 4.38 2norA13 MET 10 HB2 0.06 0.05 0.07 -0.04 2.15 2.29 2norA13 MET 10 HB3 0.03 0.07 0.08 -0.04 2.03 2.17 2norA13 MET 10 HG2 0.02 -0.02 0.03 -0.04 2.63 2.62 2norA13 MET 10 HG3 0.03 0.01 0.01 -0.04 2.56 2.57 2norA13 MET 10 HE3 0.06 -0.01 -0.05 -0.04 2.10 2.07