============================================================================= 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 -8.846 -3.865 3.667 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2norA19 ASN 2 H 0.02 0.06 0.12 -0.55 8.53 8.18 2norA19 ASN 2 HA 0.02 0.03 0.19 -0.75 4.76 4.25 2norA19 ASN 2 HB2 0.02 0.04 0.05 -0.04 2.88 2.94 2norA19 ASN 2 HB3 0.01 0.03 0.06 -0.04 2.79 2.85 2norA19 ASN 2 HD21 0.02 0.07 0.05 -0.04 7.03 7.12 2norA19 ASN 2 HD22 0.02 0.01 0.01 -0.04 7.74 7.73 2norA19 PRO 3 HA 0.11 0.12 0.54 -0.51 4.44 4.71 2norA19 PRO 3 HB2 0.15 -0.00 0.23 -0.04 2.28 2.62 2norA19 PRO 3 HB3 0.19 0.09 0.13 -0.04 2.02 2.39 2norA19 PRO 3 HG2 0.01 0.06 0.04 -0.04 2.03 2.10 2norA19 PRO 3 HG3 0.02 0.08 0.07 -0.04 2.03 2.17 2norA19 PRO 3 HD2 0.02 0.13 0.09 -0.04 3.68 3.88 2norA19 PRO 3 HD3 0.03 0.15 0.15 -0.04 3.65 3.94 2norA19 ASN 4 H 0.05 0.58 -0.83 -0.55 8.53 7.78 2norA19 ASN 4 HA 0.04 0.10 0.34 -0.75 4.76 4.49 2norA19 ASN 4 HB2 0.02 0.01 0.03 -0.04 2.88 2.90 2norA19 ASN 4 HB3 0.03 0.08 0.05 -0.04 2.79 2.91 2norA19 ASN 4 HD21 0.02 0.00 -0.23 -0.04 7.03 6.78 2norA19 ASN 4 HD22 0.01 0.02 -0.11 -0.04 7.74 7.63 2norA19 ARG 5 H 0.06 0.13 -0.31 -0.55 8.46 7.78 2norA19 ARG 5 HA 0.02 0.18 0.59 -0.75 4.34 4.38 2norA19 ARG 5 HB2 0.01 0.02 0.09 -0.04 1.90 1.97 2norA19 ARG 5 HB3 -0.03 0.04 -0.08 -0.04 1.80 1.69 2norA19 ARG 5 HG2 -0.02 0.02 0.05 -0.04 1.67 1.68 2norA19 ARG 5 HG3 -0.00 0.02 0.03 -0.04 1.67 1.67 2norA19 ARG 5 HD2 -0.01 0.01 0.00 -0.04 3.22 3.18 2norA19 ARG 5 HD3 -0.02 0.00 0.01 -0.04 3.22 3.17 2norA19 PHE 6 H 0.19 0.29 -0.29 -0.55 8.34 7.97 2norA19 PHE 6 HA 0.00 0.10 0.50 -0.75 4.62 4.47 2norA19 PHE 6 HB2 0.00 -0.08 0.19 -0.04 3.15 3.22 2norA19 PHE 6 HB3 0.00 0.08 -0.00 -0.04 3.06 3.10 2norA19 PHE 6 HD2 0.00 -0.03 0.08 -0.04 7.28 7.29 2norA19 PHE 6 HE2 0.00 0.01 0.01 -0.04 7.38 7.35 2norA19 PHE 6 HZ 0.00 0.01 0.00 -0.04 7.32 7.29 2norA19 ILE 7 H 0.13 0.20 -0.39 -0.55 8.25 7.64 2norA19 ILE 7 HA 0.09 0.10 0.50 -0.75 4.18 4.11 2norA19 ILE 7 HB 0.05 0.12 0.09 -0.04 1.89 2.11 2norA19 ILE 7 HG12 0.02 0.00 0.01 -0.04 1.49 1.48 2norA19 ILE 7 HG13 0.04 -0.01 -0.04 -0.04 1.21 1.15 2norA19 ILE 7 HG23 0.03 0.01 -0.05 -0.04 0.93 0.87 2norA19 ILE 7 HD13 0.04 -0.01 -0.02 -0.04 0.88 0.84 2norA19 GLY 8 H 0.06 0.13 -0.45 -0.55 8.43 7.62 2norA19 GLY 8 HA2 0.02 0.12 0.44 -0.51 4.01 4.08 2norA19 GLY 8 HA3 0.02 0.02 0.26 -0.51 4.01 3.80 2norA19 LEU 9 H 0.05 0.14 -0.39 -0.55 8.37 7.62 2norA19 LEU 9 HA -0.00 0.04 0.39 -0.75 4.35 4.03 2norA19 LEU 9 HB2 -0.07 -0.05 0.09 -0.04 1.64 1.57 2norA19 LEU 9 HB3 -0.01 0.03 0.15 -0.04 1.64 1.76 2norA19 LEU 9 HG 0.02 -0.07 -0.01 -0.04 1.64 1.54 2norA19 LEU 9 HD13 0.20 0.01 -0.25 -0.04 0.93 0.85 2norA19 LEU 9 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.81 2norA19 MET 10 H 0.07 0.17 -0.67 -0.55 8.47 7.49 2norA19 MET 10 HA 0.05 0.07 0.26 -0.75 4.52 4.15 2norA19 MET 10 HB2 0.07 0.04 0.07 -0.04 2.15 2.28 2norA19 MET 10 HB3 0.03 0.03 0.06 -0.04 2.03 2.11 2norA19 MET 10 HG2 0.02 -0.03 0.03 -0.04 2.63 2.61 2norA19 MET 10 HG3 0.04 -0.00 0.01 -0.04 2.56 2.57 2norA19 MET 10 HE3 0.03 -0.01 -0.02 -0.04 2.10 2.06