============================================================================= 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 8 1.000 -3.736 1.852 -1.807 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bauA4 GLY 2 H 0.01 -0.10 0.17 -0.55 8.43 7.96 2bauA4 GLY 2 HA2 -0.05 0.05 0.23 -0.51 4.01 3.73 2bauA4 GLY 2 HA3 -0.02 0.06 0.14 -0.51 4.01 3.69 2bauA4 LYS 3 H 0.02 0.15 0.10 -0.55 8.42 8.14 2bauA4 LYS 3 HA 0.02 0.35 0.88 -0.75 4.32 4.82 2bauA4 LYS 3 HB2 0.01 0.12 0.02 -0.04 1.87 1.98 2bauA4 LYS 3 HB3 0.02 -0.02 0.04 -0.04 1.79 1.79 2bauA4 LYS 3 HG2 0.02 0.06 -0.02 -0.04 1.46 1.47 2bauA4 LYS 3 HG3 0.04 -0.06 -0.23 -0.04 1.46 1.16 2bauA4 LYS 3 HD2 0.03 0.04 -0.07 -0.04 1.69 1.66 2bauA4 LYS 3 HD3 0.02 0.02 0.06 -0.04 1.68 1.73 2bauA4 LYS 3 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 2bauA4 LYS 3 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 2bauA4 VAL 4 H 0.07 0.00 -0.05 -0.55 8.24 7.71 2bauA4 VAL 4 HA 0.15 0.45 0.60 -0.75 4.13 4.58 2bauA4 VAL 4 HB 0.68 0.18 0.14 -0.04 2.12 3.07 2bauA4 VAL 4 HG13 0.18 0.09 0.07 -0.04 0.97 1.27 2bauA4 VAL 4 HG23 0.06 0.11 0.16 -0.04 0.95 1.24 2bauA4 LEU 5 H 0.08 0.20 0.04 -0.55 8.37 8.15 2bauA4 LEU 5 HA -0.55 0.16 0.31 -0.75 4.35 3.52 2bauA4 LEU 5 HB2 -0.03 -0.12 -0.31 -0.04 1.64 1.13 2bauA4 LEU 5 HB3 -0.12 0.19 -0.13 -0.04 1.64 1.55 2bauA4 LEU 5 HG -0.65 -0.14 0.11 -0.04 1.64 0.92 2bauA4 LEU 5 HD13 -0.14 0.07 0.01 -0.04 0.93 0.83 2bauA4 LEU 5 HD23 -0.62 0.05 0.04 -0.04 0.89 0.32 2bauA4 SER 6 H 0.15 -0.59 -2.87 -0.55 8.46 4.61 2bauA4 SER 6 HA 0.08 0.14 0.75 -0.75 4.49 4.70 2bauA4 SER 6 HB2 0.03 -0.10 -0.37 -0.04 3.95 3.47 2bauA4 SER 6 HB3 0.04 0.26 0.05 -0.04 3.93 4.24 2bauA4 LYS 7 H 0.17 -1.46 0.71 -0.55 8.42 7.30 2bauA4 LYS 7 HA 0.04 0.29 1.07 -0.75 4.32 4.97 2bauA4 LYS 7 HB2 0.06 -0.17 0.07 -0.04 1.87 1.80 2bauA4 LYS 7 HB3 0.03 0.06 0.10 -0.04 1.79 1.94 2bauA4 LYS 7 HG2 0.06 -0.03 -0.71 -0.04 1.46 0.74 2bauA4 LYS 7 HG3 0.04 -0.05 -0.10 -0.04 1.46 1.30 2bauA4 LYS 7 HD2 0.03 0.16 -0.07 -0.04 1.69 1.77 2bauA4 LYS 7 HD3 0.03 -0.06 -0.09 -0.04 1.68 1.52 2bauA4 LYS 7 HE2 0.02 0.00 0.02 -0.04 2.99 2.99 2bauA4 LYS 7 HE3 0.02 0.03 0.01 -0.04 2.99 3.00 2bauA4 ILE 8 H 0.20 -0.04 0.36 -0.55 8.25 8.23 2bauA4 ILE 8 HA -0.17 0.18 0.63 -0.75 4.18 4.06 2bauA4 ILE 8 HB -0.20 -0.39 -0.08 -0.04 1.89 1.18 2bauA4 ILE 8 HG12 -0.13 -0.03 -0.01 -0.04 1.49 1.27 2bauA4 ILE 8 HG13 -0.23 0.13 -0.02 -0.04 1.21 1.05 2bauA4 ILE 8 HG23 -1.81 0.04 -0.21 -0.04 0.93 -1.09 2bauA4 ILE 8 HD13 0.06 -0.05 -0.23 -0.04 0.88 0.62 2bauA4 PHE 9 H 0.11 -0.17 -0.19 -0.55 8.34 7.55 2bauA4 PHE 9 HA 0.00 0.06 0.31 -0.75 4.62 4.23 2bauA4 PHE 9 HB2 0.00 -0.28 0.10 -0.04 3.15 2.93 2bauA4 PHE 9 HB3 0.00 0.14 0.09 -0.04 3.06 3.25 2bauA4 PHE 9 HD2 0.00 -0.27 -0.85 -0.04 7.28 6.12 2bauA4 PHE 9 HE2 0.00 0.00 -0.02 -0.04 7.38 7.32 2bauA4 PHE 9 HZ 0.00 0.05 -0.02 -0.04 7.32 7.31 2bauA4 GLY 10 H 0.21 0.17 -0.63 -0.55 8.43 7.63 2bauA4 GLY 10 HA2 0.08 0.00 0.36 -0.51 4.01 3.94 2bauA4 GLY 10 HA3 0.07 0.34 -0.00 -0.51 4.01 3.90 2bauA4 ASN 11 H 0.04 0.05 0.09 -0.55 8.53 8.16 2bauA4 ASN 11 HA 0.02 0.10 0.17 -0.75 4.76 4.30 2bauA4 ASN 11 HB2 0.02 -0.04 0.11 -0.04 2.88 2.93 2bauA4 ASN 11 HB3 0.01 -0.00 0.06 -0.04 2.79 2.82 2bauA4 ASN 11 HD21 0.02 -0.02 0.05 -0.04 7.03 7.03 2bauA4 ASN 11 HD22 0.02 -0.01 0.03 -0.04 7.74 7.73