============================================================================= 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 -8.018 -5.489 3.777 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2norA4 ASN 2 H 0.02 0.06 0.10 -0.55 8.53 8.16 2norA4 ASN 2 HA 0.01 0.04 0.19 -0.75 4.76 4.25 2norA4 ASN 2 HB2 0.01 0.03 0.03 -0.04 2.88 2.91 2norA4 ASN 2 HB3 0.02 -0.22 0.02 -0.04 2.79 2.57 2norA4 ASN 2 HD21 0.01 -0.05 0.04 -0.04 7.03 6.99 2norA4 ASN 2 HD22 0.01 0.03 0.03 -0.04 7.74 7.77 2norA4 PRO 3 HA 0.03 0.15 0.56 -0.51 4.44 4.67 2norA4 PRO 3 HB2 -0.01 0.04 0.10 -0.04 2.28 2.37 2norA4 PRO 3 HB3 -0.01 0.07 0.13 -0.04 2.02 2.17 2norA4 PRO 3 HG2 0.00 0.06 0.04 -0.04 2.03 2.09 2norA4 PRO 3 HG3 -0.00 0.08 0.07 -0.04 2.03 2.14 2norA4 PRO 3 HD2 0.01 0.10 0.17 -0.04 3.68 3.92 2norA4 PRO 3 HD3 0.01 0.17 0.17 -0.04 3.65 3.96 2norA4 ASN 4 H 0.03 0.10 -0.58 -0.55 8.53 7.53 2norA4 ASN 4 HA 0.05 0.15 0.57 -0.75 4.76 4.78 2norA4 ASN 4 HB2 0.02 -0.01 0.01 -0.04 2.88 2.86 2norA4 ASN 4 HB3 0.03 0.05 0.08 -0.04 2.79 2.90 2norA4 ASN 4 HD21 0.02 0.01 0.05 -0.04 7.03 7.07 2norA4 ASN 4 HD22 0.02 0.03 0.01 -0.04 7.74 7.77 2norA4 ARG 5 H 0.07 0.25 -0.55 -0.55 8.46 7.67 2norA4 ARG 5 HA 0.03 0.16 0.60 -0.75 4.34 4.38 2norA4 ARG 5 HB2 0.06 0.21 0.13 -0.04 1.90 2.26 2norA4 ARG 5 HB3 0.04 0.01 -0.02 -0.04 1.80 1.79 2norA4 ARG 5 HG2 0.02 0.00 0.04 -0.04 1.67 1.69 2norA4 ARG 5 HG3 0.02 -0.08 -0.03 -0.04 1.67 1.54 2norA4 ARG 5 HD2 0.02 0.09 0.05 -0.04 3.22 3.35 2norA4 ARG 5 HD3 0.02 -0.00 0.01 -0.04 3.22 3.21 2norA4 PHE 6 H 0.20 0.26 -0.19 -0.55 8.34 8.05 2norA4 PHE 6 HA 0.00 0.14 0.49 -0.75 4.62 4.50 2norA4 PHE 6 HB2 0.00 0.01 0.11 -0.04 3.15 3.23 2norA4 PHE 6 HB3 0.00 0.07 0.05 -0.04 3.06 3.14 2norA4 PHE 6 HD2 0.00 -0.00 -0.11 -0.04 7.28 7.13 2norA4 PHE 6 HE2 0.00 0.01 -0.03 -0.04 7.38 7.32 2norA4 PHE 6 HZ 0.00 0.01 -0.02 -0.04 7.32 7.27 2norA4 ILE 7 H 0.13 0.12 -0.35 -0.55 8.25 7.60 2norA4 ILE 7 HA 0.08 0.08 0.40 -0.75 4.18 3.99 2norA4 ILE 7 HB 0.06 0.11 0.07 -0.04 1.89 2.08 2norA4 ILE 7 HG12 0.06 0.02 0.03 -0.04 1.49 1.55 2norA4 ILE 7 HG13 0.12 -0.00 0.00 -0.04 1.21 1.29 2norA4 ILE 7 HG23 0.02 0.01 -0.07 -0.04 0.93 0.85 2norA4 ILE 7 HD13 0.07 -0.01 0.05 -0.04 0.88 0.95 2norA4 GLY 8 H 0.01 0.14 -0.51 -0.55 8.43 7.52 2norA4 GLY 8 HA2 -0.02 0.09 0.44 -0.51 4.01 4.01 2norA4 GLY 8 HA3 -0.02 0.03 0.24 -0.51 4.01 3.75 2norA4 LEU 9 H -0.13 0.11 -0.47 -0.55 8.37 7.34 2norA4 LEU 9 HA -0.11 0.09 0.56 -0.75 4.35 4.14 2norA4 LEU 9 HB2 -0.49 0.05 0.07 -0.04 1.64 1.22 2norA4 LEU 9 HB3 -0.22 -0.05 0.11 -0.04 1.64 1.44 2norA4 LEU 9 HG -0.13 0.06 0.13 -0.04 1.64 1.67 2norA4 LEU 9 HD13 -0.07 -0.03 -0.01 -0.04 0.93 0.77 2norA4 LEU 9 HD23 -0.06 -0.02 -0.12 -0.04 0.89 0.65 2norA4 MET 10 H -0.13 0.10 -0.62 -0.55 8.47 7.27 2norA4 MET 10 HA -0.14 0.07 0.28 -0.75 4.52 3.98 2norA4 MET 10 HB2 -0.05 0.02 0.10 -0.04 2.15 2.18 2norA4 MET 10 HB3 -0.02 0.08 0.09 -0.04 2.03 2.13 2norA4 MET 10 HG2 -0.02 0.00 0.04 -0.04 2.63 2.61 2norA4 MET 10 HG3 0.04 -0.04 0.00 -0.04 2.56 2.52 2norA4 MET 10 HE3 -0.01 0.01 0.02 -0.04 2.10 2.08