============================================================================= 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 -8.984 -2.173 3.939 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2norA6 ASN 2 H 0.03 0.06 0.13 -0.55 8.53 8.20 2norA6 ASN 2 HA 0.04 0.05 0.20 -0.75 4.76 4.30 2norA6 ASN 2 HB2 0.03 0.02 0.06 -0.04 2.88 2.95 2norA6 ASN 2 HB3 0.04 -0.22 0.04 -0.04 2.79 2.60 2norA6 ASN 2 HD21 0.02 -0.02 0.02 -0.04 7.03 7.01 2norA6 ASN 2 HD22 0.01 0.04 0.03 -0.04 7.74 7.78 2norA6 PRO 3 HA 0.29 0.14 0.55 -0.51 4.44 4.91 2norA6 PRO 3 HB2 0.01 0.05 0.08 -0.04 2.28 2.38 2norA6 PRO 3 HB3 -0.03 0.08 0.12 -0.04 2.02 2.15 2norA6 PRO 3 HG2 0.01 0.07 0.03 -0.04 2.03 2.10 2norA6 PRO 3 HG3 -0.00 0.09 0.07 -0.04 2.03 2.15 2norA6 PRO 3 HD2 0.03 0.10 0.17 -0.04 3.68 3.95 2norA6 PRO 3 HD3 0.04 0.17 0.18 -0.04 3.65 3.99 2norA6 ASN 4 H 0.07 0.09 -0.57 -0.55 8.53 7.57 2norA6 ASN 4 HA 0.06 0.14 0.42 -0.75 4.76 4.62 2norA6 ASN 4 HB2 0.03 0.06 0.06 -0.04 2.88 2.98 2norA6 ASN 4 HB3 0.03 0.02 0.05 -0.04 2.79 2.85 2norA6 ASN 4 HD21 0.02 0.03 -0.09 -0.04 7.03 6.94 2norA6 ASN 4 HD22 0.01 0.02 -0.08 -0.04 7.74 7.65 2norA6 ARG 5 H 0.09 0.34 -0.35 -0.55 8.46 7.99 2norA6 ARG 5 HA 0.00 0.15 0.56 -0.75 4.34 4.29 2norA6 ARG 5 HB2 -0.07 0.02 0.07 -0.04 1.90 1.88 2norA6 ARG 5 HB3 -0.01 -0.01 0.08 -0.04 1.80 1.82 2norA6 ARG 5 HG2 0.01 0.09 0.09 -0.04 1.67 1.81 2norA6 ARG 5 HG3 0.10 -0.13 0.12 -0.04 1.67 1.73 2norA6 ARG 5 HD2 -0.67 -0.03 -0.21 -0.04 3.22 2.27 2norA6 ARG 5 HD3 -0.27 -0.03 -0.22 -0.04 3.22 2.66 2norA6 PHE 6 H 0.25 0.24 -0.34 -0.55 8.34 7.94 2norA6 PHE 6 HA 0.00 0.11 0.50 -0.75 4.62 4.47 2norA6 PHE 6 HB2 0.00 0.23 0.20 -0.04 3.15 3.53 2norA6 PHE 6 HB3 0.00 0.02 -0.02 -0.04 3.06 3.02 2norA6 PHE 6 HD2 0.00 -0.03 0.05 -0.04 7.28 7.26 2norA6 PHE 6 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 2norA6 PHE 6 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 2norA6 ILE 7 H 0.11 0.19 -0.40 -0.55 8.25 7.60 2norA6 ILE 7 HA 0.07 0.11 0.50 -0.75 4.18 4.11 2norA6 ILE 7 HB 0.05 0.15 0.08 -0.04 1.89 2.13 2norA6 ILE 7 HG12 0.04 0.01 0.01 -0.04 1.49 1.51 2norA6 ILE 7 HG13 0.08 -0.01 -0.02 -0.04 1.21 1.22 2norA6 ILE 7 HG23 0.03 -0.00 -0.01 -0.04 0.93 0.90 2norA6 ILE 7 HD13 0.03 0.00 0.00 -0.04 0.88 0.88 2norA6 GLY 8 H 0.02 0.16 -0.46 -0.55 8.43 7.61 2norA6 GLY 8 HA2 0.01 0.09 0.44 -0.51 4.01 4.03 2norA6 GLY 8 HA3 -0.00 0.05 0.25 -0.51 4.01 3.80 2norA6 LEU 9 H -0.01 0.16 -0.39 -0.55 8.37 7.59 2norA6 LEU 9 HA -0.03 0.05 0.39 -0.75 4.35 4.01 2norA6 LEU 9 HB2 -0.08 -0.04 0.09 -0.04 1.64 1.57 2norA6 LEU 9 HB3 -0.06 0.03 0.15 -0.04 1.64 1.71 2norA6 LEU 9 HG 0.01 -0.06 -0.01 -0.04 1.64 1.53 2norA6 LEU 9 HD13 0.07 0.01 -0.25 -0.04 0.93 0.73 2norA6 LEU 9 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 2norA6 MET 10 H 0.03 0.17 -0.67 -0.55 8.47 7.45 2norA6 MET 10 HA 0.02 0.07 0.24 -0.75 4.52 4.10 2norA6 MET 10 HB2 0.04 0.10 0.07 -0.04 2.15 2.32 2norA6 MET 10 HB3 0.02 -0.01 0.06 -0.04 2.03 2.06 2norA6 MET 10 HG2 0.04 -0.01 -0.02 -0.04 2.63 2.59 2norA6 MET 10 HG3 0.03 -0.04 0.02 -0.04 2.56 2.53 2norA6 MET 10 HE3 0.02 -0.01 -0.00 -0.04 2.10 2.07