============================================================================= 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 -2.342 2.004 -1.990 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bauA3 GLY 2 H 0.04 0.18 0.11 -0.55 8.43 8.22 2bauA3 GLY 2 HA2 0.02 -0.10 0.15 -0.51 4.01 3.58 2bauA3 GLY 2 HA3 0.01 0.09 0.20 -0.51 4.01 3.80 2bauA3 LYS 3 H -0.14 0.06 0.19 -0.55 8.42 7.97 2bauA3 LYS 3 HA -0.09 0.34 0.87 -0.75 4.32 4.69 2bauA3 LYS 3 HB2 -0.10 -0.03 0.09 -0.04 1.87 1.79 2bauA3 LYS 3 HB3 -0.08 0.10 0.07 -0.04 1.79 1.84 2bauA3 LYS 3 HG2 -0.05 0.05 -0.35 -0.04 1.46 1.07 2bauA3 LYS 3 HG3 -0.04 0.01 -0.04 -0.04 1.46 1.34 2bauA3 LYS 3 HD2 -0.03 0.01 -0.03 -0.04 1.69 1.60 2bauA3 LYS 3 HD3 -0.04 0.02 -0.01 -0.04 1.68 1.61 2bauA3 LYS 3 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.93 2bauA3 LYS 3 HE3 -0.04 0.01 0.03 -0.04 2.99 2.94 2bauA3 VAL 4 H -0.40 0.00 0.21 -0.55 8.24 7.51 2bauA3 VAL 4 HA -0.48 0.40 0.57 -0.75 4.13 3.87 2bauA3 VAL 4 HB -4.28 0.15 0.09 -0.04 2.12 -1.97 2bauA3 VAL 4 HG13 -0.40 0.10 0.10 -0.04 0.97 0.73 2bauA3 VAL 4 HG23 -0.53 0.05 0.20 -0.04 0.95 0.64 2bauA3 LEU 5 H -1.00 0.21 0.02 -0.55 8.37 7.05 2bauA3 LEU 5 HA 0.28 0.02 0.27 -0.75 4.35 4.16 2bauA3 LEU 5 HB2 0.11 0.16 -0.08 -0.04 1.64 1.79 2bauA3 LEU 5 HB3 0.58 0.06 0.09 -0.04 1.64 2.33 2bauA3 LEU 5 HG -0.07 -0.16 0.07 -0.04 1.64 1.45 2bauA3 LEU 5 HD13 -0.12 0.01 -0.70 -0.04 0.93 0.08 2bauA3 LEU 5 HD23 0.17 0.04 -0.02 -0.04 0.89 1.04 2bauA3 SER 6 H -0.32 -0.91 -3.06 -0.55 8.46 3.63 2bauA3 SER 6 HA -0.06 0.02 0.65 -0.75 4.49 4.34 2bauA3 SER 6 HB2 -0.08 -0.14 -0.28 -0.04 3.95 3.41 2bauA3 SER 6 HB3 -0.06 0.06 -0.15 -0.04 3.93 3.74 2bauA3 LYS 7 H -0.29 -0.96 2.51 -0.55 8.42 9.13 2bauA3 LYS 7 HA -0.09 0.29 0.77 -0.75 4.32 4.54 2bauA3 LYS 7 HB2 -0.21 -0.34 -0.11 -0.04 1.87 1.18 2bauA3 LYS 7 HB3 -0.10 0.04 -0.00 -0.04 1.79 1.69 2bauA3 LYS 7 HG2 -0.11 0.02 -0.31 -0.04 1.46 1.02 2bauA3 LYS 7 HG3 -0.08 -0.07 -0.08 -0.04 1.46 1.19 2bauA3 LYS 7 HD2 -0.06 0.08 0.07 -0.04 1.69 1.73 2bauA3 LYS 7 HD3 -0.06 0.09 -0.10 -0.04 1.68 1.57 2bauA3 LYS 7 HE2 -0.03 0.02 -0.00 -0.04 2.99 2.93 2bauA3 LYS 7 HE3 -0.04 -0.05 -0.02 -0.04 2.99 2.84 2bauA3 ILE 8 H -0.42 -0.88 0.43 -0.55 8.25 6.83 2bauA3 ILE 8 HA -0.01 0.25 0.83 -0.75 4.18 4.49 2bauA3 ILE 8 HB -0.43 -0.50 0.05 -0.04 1.89 0.96 2bauA3 ILE 8 HG12 0.13 -0.03 -0.03 -0.04 1.49 1.53 2bauA3 ILE 8 HG13 0.04 0.14 -0.07 -0.04 1.21 1.28 2bauA3 ILE 8 HG23 0.40 0.03 -0.37 -0.04 0.93 0.95 2bauA3 ILE 8 HD13 -0.20 -0.03 -0.26 -0.04 0.88 0.35 2bauA3 PHE 9 H -0.44 -0.44 -0.82 -0.55 8.34 6.09 2bauA3 PHE 9 HA 0.00 0.11 0.34 -0.75 4.62 4.32 2bauA3 PHE 9 HB2 0.00 0.02 0.12 -0.04 3.15 3.24 2bauA3 PHE 9 HB3 0.00 0.07 0.09 -0.04 3.06 3.18 2bauA3 PHE 9 HD2 0.00 0.10 -0.05 -0.04 7.28 7.29 2bauA3 PHE 9 HE2 0.00 0.07 0.02 -0.04 7.38 7.43 2bauA3 PHE 9 HZ 0.00 0.07 0.04 -0.04 7.32 7.39 2bauA3 GLY 10 H -0.03 0.30 -1.31 -0.55 8.43 6.84 2bauA3 GLY 10 HA2 0.03 -0.03 0.45 -0.51 4.01 3.95 2bauA3 GLY 10 HA3 0.01 0.10 0.49 -0.51 4.01 4.10 2bauA3 ASN 11 H -0.00 0.02 0.07 -0.55 8.53 8.07 2bauA3 ASN 11 HA -0.01 -0.05 0.20 -0.75 4.76 4.16 2bauA3 ASN 11 HB2 -0.02 -0.10 0.05 -0.04 2.88 2.78 2bauA3 ASN 11 HB3 -0.03 0.22 -0.14 -0.04 2.79 2.80 2bauA3 ASN 11 HD21 -0.02 -0.06 0.02 -0.04 7.03 6.93 2bauA3 ASN 11 HD22 -0.03 -0.04 -0.02 -0.04 7.74 7.61