============================================================================= 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 -4.161 1.090 -2.710 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bauA12 GLY 2 H 0.05 -0.26 0.21 -0.55 8.43 7.89 2bauA12 GLY 2 HA2 0.00 0.04 0.21 -0.51 4.01 3.75 2bauA12 GLY 2 HA3 0.01 0.08 0.14 -0.51 4.01 3.74 2bauA12 LYS 3 H 0.04 0.11 0.12 -0.55 8.42 8.14 2bauA12 LYS 3 HA 0.03 0.36 0.83 -0.75 4.32 4.79 2bauA12 LYS 3 HB2 0.03 0.12 0.04 -0.04 1.87 2.01 2bauA12 LYS 3 HB3 0.02 0.09 -0.05 -0.04 1.79 1.81 2bauA12 LYS 3 HG2 0.03 -0.21 0.07 -0.04 1.46 1.31 2bauA12 LYS 3 HG3 0.02 0.09 -0.07 -0.04 1.46 1.46 2bauA12 LYS 3 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.61 2bauA12 LYS 3 HD3 0.02 0.04 -0.00 -0.04 1.68 1.69 2bauA12 LYS 3 HE2 0.01 0.04 -0.02 -0.04 2.99 2.98 2bauA12 LYS 3 HE3 0.01 0.03 -0.03 -0.04 2.99 2.97 2bauA12 VAL 4 H 0.10 0.00 -0.01 -0.55 8.24 7.78 2bauA12 VAL 4 HA 0.10 0.30 0.60 -0.75 4.13 4.38 2bauA12 VAL 4 HB 0.47 0.24 0.17 -0.04 2.12 2.96 2bauA12 VAL 4 HG13 0.08 0.09 0.12 -0.04 0.97 1.22 2bauA12 VAL 4 HG23 0.11 0.14 0.11 -0.04 0.95 1.27 2bauA12 LEU 5 H 0.25 0.16 -0.02 -0.55 8.37 8.21 2bauA12 LEU 5 HA -0.43 0.14 0.28 -0.75 4.35 3.59 2bauA12 LEU 5 HB2 0.03 -0.18 -0.29 -0.04 1.64 1.17 2bauA12 LEU 5 HB3 -0.09 0.20 -0.19 -0.04 1.64 1.53 2bauA12 LEU 5 HG -0.23 -0.11 0.07 -0.04 1.64 1.32 2bauA12 LEU 5 HD13 -0.07 -0.00 -0.00 -0.04 0.93 0.82 2bauA12 LEU 5 HD23 -0.66 0.05 0.03 -0.04 0.89 0.27 2bauA12 SER 6 H 0.14 -0.54 -2.40 -0.55 8.46 5.11 2bauA12 SER 6 HA 0.08 0.25 0.68 -0.75 4.49 4.75 2bauA12 SER 6 HB2 0.03 -0.05 -0.45 -0.04 3.95 3.44 2bauA12 SER 6 HB3 0.04 -0.05 -0.10 -0.04 3.93 3.79 2bauA12 LYS 7 H 0.13 -1.41 0.27 -0.55 8.42 6.85 2bauA12 LYS 7 HA 0.04 0.30 1.16 -0.75 4.32 5.07 2bauA12 LYS 7 HB2 0.05 -0.34 -0.13 -0.04 1.87 1.41 2bauA12 LYS 7 HB3 0.02 0.04 0.04 -0.04 1.79 1.85 2bauA12 LYS 7 HG2 0.04 -0.06 -0.38 -0.04 1.46 1.02 2bauA12 LYS 7 HG3 0.02 -0.06 -0.11 -0.04 1.46 1.27 2bauA12 LYS 7 HD2 0.03 0.37 -0.10 -0.04 1.69 1.94 2bauA12 LYS 7 HD3 0.02 -0.07 -0.05 -0.04 1.68 1.54 2bauA12 LYS 7 HE2 0.01 -0.07 0.02 -0.04 2.99 2.91 2bauA12 LYS 7 HE3 0.02 0.03 0.15 -0.04 2.99 3.15 2bauA12 ILE 8 H 0.07 -0.51 0.42 -0.55 8.25 7.68 2bauA12 ILE 8 HA -0.08 0.19 0.58 -0.75 4.18 4.12 2bauA12 ILE 8 HB -0.23 0.12 0.08 -0.04 1.89 1.82 2bauA12 ILE 8 HG12 -1.04 0.08 -0.05 -0.04 1.49 0.44 2bauA12 ILE 8 HG13 -1.47 -0.16 -0.13 -0.04 1.21 -0.60 2bauA12 ILE 8 HG23 0.01 -0.06 0.11 -0.04 0.93 0.95 2bauA12 ILE 8 HD13 -0.39 0.00 -0.87 -0.04 0.88 -0.41 2bauA12 PHE 9 H -0.08 -0.31 -0.28 -0.55 8.34 7.12 2bauA12 PHE 9 HA 0.00 0.02 0.14 -0.75 4.62 4.03 2bauA12 PHE 9 HB2 0.00 -0.23 -0.12 -0.04 3.15 2.76 2bauA12 PHE 9 HB3 0.00 0.37 0.09 -0.04 3.06 3.48 2bauA12 PHE 9 HD2 0.00 -0.16 -0.23 -0.04 7.28 6.85 2bauA12 PHE 9 HE2 0.00 0.00 -0.01 -0.04 7.38 7.33 2bauA12 PHE 9 HZ 0.00 0.04 -0.01 -0.04 7.32 7.31 2bauA12 GLY 10 H 0.12 0.12 -1.90 -0.55 8.43 6.22 2bauA12 GLY 10 HA2 0.06 -0.12 0.15 -0.51 4.01 3.59 2bauA12 GLY 10 HA3 0.05 0.21 -0.26 -0.51 4.01 3.50 2bauA12 ASN 11 H 0.05 0.06 0.16 -0.55 8.53 8.26 2bauA12 ASN 11 HA 0.03 0.11 0.29 -0.75 4.76 4.44 2bauA12 ASN 11 HB2 0.03 0.01 0.16 -0.04 2.88 3.04 2bauA12 ASN 11 HB3 0.02 -0.05 0.10 -0.04 2.79 2.81 2bauA12 ASN 11 HD21 0.05 0.13 0.04 -0.04 7.03 7.21 2bauA12 ASN 11 HD22 0.03 -0.07 0.01 -0.04 7.74 7.68