============================================================================= 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 -9.050 -2.203 4.055 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2norA1 ASN 2 H 0.06 0.10 0.12 -0.55 8.53 8.25 2norA1 ASN 2 HA 0.05 0.04 0.23 -0.75 4.76 4.33 2norA1 ASN 2 HB2 0.04 0.04 0.06 -0.04 2.88 2.98 2norA1 ASN 2 HB3 0.05 -0.26 -0.04 -0.04 2.79 2.51 2norA1 ASN 2 HD21 0.02 0.03 0.04 -0.04 7.03 7.08 2norA1 ASN 2 HD22 0.03 0.02 0.09 -0.04 7.74 7.84 2norA1 PRO 3 HA 0.15 0.16 0.57 -0.51 4.44 4.81 2norA1 PRO 3 HB2 -0.01 0.06 0.02 -0.04 2.28 2.32 2norA1 PRO 3 HB3 -0.06 0.08 0.11 -0.04 2.02 2.11 2norA1 PRO 3 HG2 0.01 0.06 0.06 -0.04 2.03 2.12 2norA1 PRO 3 HG3 -0.00 0.09 0.08 -0.04 2.03 2.16 2norA1 PRO 3 HD2 0.03 0.08 0.20 -0.04 3.68 3.95 2norA1 PRO 3 HD3 0.03 0.19 0.19 -0.04 3.65 4.02 2norA1 ASN 4 H 0.06 0.15 -0.18 -0.55 8.53 8.02 2norA1 ASN 4 HA 0.05 0.16 0.47 -0.75 4.76 4.69 2norA1 ASN 4 HB2 0.03 0.06 0.06 -0.04 2.88 2.99 2norA1 ASN 4 HB3 0.03 0.04 0.07 -0.04 2.79 2.89 2norA1 ASN 4 HD21 0.02 0.03 0.03 -0.04 7.03 7.07 2norA1 ASN 4 HD22 0.02 0.03 0.00 -0.04 7.74 7.76 2norA1 ARG 5 H 0.11 0.22 -0.56 -0.55 8.46 7.68 2norA1 ARG 5 HA 0.02 0.15 0.53 -0.75 4.34 4.29 2norA1 ARG 5 HB2 0.06 0.26 0.11 -0.04 1.90 2.28 2norA1 ARG 5 HB3 -0.05 0.04 -0.02 -0.04 1.80 1.72 2norA1 ARG 5 HG2 -0.01 0.04 0.03 -0.04 1.67 1.69 2norA1 ARG 5 HG3 0.02 -0.07 -0.04 -0.04 1.67 1.53 2norA1 ARG 5 HD2 0.01 -0.05 0.02 -0.04 3.22 3.15 2norA1 ARG 5 HD3 -0.01 0.04 0.02 -0.04 3.22 3.23 2norA1 PHE 6 H 0.29 0.22 -0.36 -0.55 8.34 7.94 2norA1 PHE 6 HA 0.00 0.12 0.49 -0.75 4.62 4.47 2norA1 PHE 6 HB2 0.00 0.21 0.18 -0.04 3.15 3.50 2norA1 PHE 6 HB3 0.00 0.01 -0.03 -0.04 3.06 3.00 2norA1 PHE 6 HD2 0.00 0.03 0.05 -0.04 7.28 7.32 2norA1 PHE 6 HE2 0.00 0.01 -0.02 -0.04 7.38 7.33 2norA1 PHE 6 HZ 0.00 0.00 -0.01 -0.04 7.32 7.27 2norA1 ILE 7 H 0.12 0.18 -0.41 -0.55 8.25 7.58 2norA1 ILE 7 HA 0.07 0.10 0.50 -0.75 4.18 4.09 2norA1 ILE 7 HB 0.04 0.14 0.06 -0.04 1.89 2.08 2norA1 ILE 7 HG12 0.08 0.10 0.12 -0.04 1.49 1.74 2norA1 ILE 7 HG13 0.04 -0.02 0.03 -0.04 1.21 1.22 2norA1 ILE 7 HG23 0.03 -0.00 0.04 -0.04 0.93 0.95 2norA1 ILE 7 HD13 0.06 -0.01 -0.09 -0.04 0.88 0.80 2norA1 GLY 8 H 0.03 0.14 -0.48 -0.55 8.43 7.57 2norA1 GLY 8 HA2 0.01 0.09 0.45 -0.51 4.01 4.04 2norA1 GLY 8 HA3 -0.00 0.02 0.26 -0.51 4.01 3.78 2norA1 LEU 9 H -0.02 0.13 -0.41 -0.55 8.37 7.53 2norA1 LEU 9 HA -0.03 0.08 0.49 -0.75 4.35 4.14 2norA1 LEU 9 HB2 -0.11 -0.04 0.08 -0.04 1.64 1.52 2norA1 LEU 9 HB3 -0.10 0.03 0.12 -0.04 1.64 1.65 2norA1 LEU 9 HG -0.04 -0.01 0.07 -0.04 1.64 1.62 2norA1 LEU 9 HD13 -0.12 -0.02 0.01 -0.04 0.93 0.75 2norA1 LEU 9 HD23 0.02 0.03 -0.24 -0.04 0.89 0.66 2norA1 MET 10 H 0.02 0.07 -0.76 -0.55 8.47 7.25 2norA1 MET 10 HA 0.02 0.08 0.27 -0.75 4.52 4.14 2norA1 MET 10 HB2 0.04 0.01 0.09 -0.04 2.15 2.25 2norA1 MET 10 HB3 0.02 0.11 0.08 -0.04 2.03 2.20 2norA1 MET 10 HG2 0.02 -0.02 0.03 -0.04 2.63 2.62 2norA1 MET 10 HG3 0.02 -0.00 0.04 -0.04 2.56 2.58 2norA1 MET 10 HE3 0.05 -0.00 -0.02 -0.04 2.10 2.08