============================================================================= 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 -8.283 -4.497 3.460 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2norA20 ASN 2 H 0.00 0.13 0.09 -0.55 8.53 8.20 2norA20 ASN 2 HA 0.02 -0.02 0.23 -0.75 4.76 4.23 2norA20 ASN 2 HB2 0.01 0.01 0.08 -0.04 2.88 2.93 2norA20 ASN 2 HB3 0.02 -0.00 -0.05 -0.04 2.79 2.72 2norA20 ASN 2 HD21 0.01 0.01 0.04 -0.04 7.03 7.05 2norA20 ASN 2 HD22 0.01 0.01 0.03 -0.04 7.74 7.74 2norA20 PRO 3 HA 0.11 0.09 0.55 -0.51 4.44 4.67 2norA20 PRO 3 HB2 0.01 0.02 0.24 -0.04 2.28 2.50 2norA20 PRO 3 HB3 0.09 0.07 0.14 -0.04 2.02 2.27 2norA20 PRO 3 HG2 -0.06 0.07 0.05 -0.04 2.03 2.05 2norA20 PRO 3 HG3 -0.05 0.07 0.07 -0.04 2.03 2.09 2norA20 PRO 3 HD2 -0.00 0.13 0.08 -0.04 3.68 3.85 2norA20 PRO 3 HD3 0.00 0.09 0.15 -0.04 3.65 3.85 2norA20 ASN 4 H 0.04 0.63 -0.71 -0.55 8.53 7.94 2norA20 ASN 4 HA 0.04 0.12 0.38 -0.75 4.76 4.55 2norA20 ASN 4 HB2 0.02 0.02 0.06 -0.04 2.88 2.95 2norA20 ASN 4 HB3 0.02 0.03 0.01 -0.04 2.79 2.81 2norA20 ASN 4 HD21 0.02 0.00 -0.04 -0.04 7.03 6.97 2norA20 ASN 4 HD22 0.02 0.01 -0.03 -0.04 7.74 7.69 2norA20 ARG 5 H 0.07 0.13 -0.17 -0.55 8.46 7.94 2norA20 ARG 5 HA 0.03 0.21 0.66 -0.75 4.34 4.49 2norA20 ARG 5 HB2 0.04 0.01 0.06 -0.04 1.90 1.97 2norA20 ARG 5 HB3 0.01 0.04 0.02 -0.04 1.80 1.82 2norA20 ARG 5 HG2 0.01 0.04 0.02 -0.04 1.67 1.70 2norA20 ARG 5 HG3 0.02 -0.03 -0.07 -0.04 1.67 1.55 2norA20 ARG 5 HD2 0.02 0.02 0.04 -0.04 3.22 3.26 2norA20 ARG 5 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 2norA20 PHE 6 H 0.20 0.14 -0.34 -0.55 8.34 7.79 2norA20 PHE 6 HA 0.00 0.06 0.35 -0.75 4.62 4.28 2norA20 PHE 6 HB2 0.00 -0.10 0.17 -0.04 3.15 3.18 2norA20 PHE 6 HB3 0.00 0.13 0.01 -0.04 3.06 3.16 2norA20 PHE 6 HD2 0.00 -0.02 -0.03 -0.04 7.28 7.20 2norA20 PHE 6 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 2norA20 PHE 6 HZ 0.00 0.01 -0.00 -0.04 7.32 7.29 2norA20 ILE 7 H 0.13 0.18 -0.66 -0.55 8.25 7.35 2norA20 ILE 7 HA 0.12 0.09 0.49 -0.75 4.18 4.13 2norA20 ILE 7 HB 0.06 -0.01 0.07 -0.04 1.89 1.97 2norA20 ILE 7 HG12 0.03 0.01 -0.30 -0.04 1.49 1.19 2norA20 ILE 7 HG13 0.03 -0.03 -0.02 -0.04 1.21 1.15 2norA20 ILE 7 HG23 0.07 0.06 -0.00 -0.04 0.93 1.01 2norA20 ILE 7 HD13 0.04 -0.07 -0.02 -0.04 0.88 0.79 2norA20 GLY 8 H 0.03 0.33 -0.30 -0.55 8.43 7.94 2norA20 GLY 8 HA2 0.01 0.10 0.47 -0.51 4.01 4.08 2norA20 GLY 8 HA3 -0.00 -0.00 0.31 -0.51 4.01 3.81 2norA20 LEU 9 H -0.05 0.17 -0.32 -0.55 8.37 7.63 2norA20 LEU 9 HA -0.07 0.08 0.48 -0.75 4.35 4.08 2norA20 LEU 9 HB2 -0.17 -0.05 0.05 -0.04 1.64 1.43 2norA20 LEU 9 HB3 -0.27 0.02 0.09 -0.04 1.64 1.45 2norA20 LEU 9 HG -0.13 -0.01 0.03 -0.04 1.64 1.49 2norA20 LEU 9 HD13 -0.27 -0.02 0.00 -0.04 0.93 0.60 2norA20 LEU 9 HD23 -0.34 0.01 -0.22 -0.04 0.89 0.30 2norA20 MET 10 H 0.00 0.13 -0.74 -0.55 8.47 7.32 2norA20 MET 10 HA 0.01 0.09 0.33 -0.75 4.52 4.20 2norA20 MET 10 HB2 0.07 0.04 0.10 -0.04 2.15 2.32 2norA20 MET 10 HB3 0.03 0.02 0.07 -0.04 2.03 2.12 2norA20 MET 10 HG2 0.04 -0.03 0.03 -0.04 2.63 2.63 2norA20 MET 10 HG3 0.06 -0.00 0.01 -0.04 2.56 2.58 2norA20 MET 10 HE3 0.15 -0.01 -0.02 -0.04 2.10 2.17