============================================================================= 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 -4.048 1.983 -2.439 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bauA11 GLY 2 H 0.05 -0.33 0.24 -0.55 8.43 7.84 2bauA11 GLY 2 HA2 -0.00 0.04 0.18 -0.51 4.01 3.72 2bauA11 GLY 2 HA3 0.01 0.07 0.13 -0.51 4.01 3.72 2bauA11 LYS 3 H 0.04 -0.11 0.14 -0.55 8.42 7.93 2bauA11 LYS 3 HA 0.03 0.36 0.76 -0.75 4.32 4.72 2bauA11 LYS 3 HB2 0.03 -0.01 0.01 -0.04 1.87 1.86 2bauA11 LYS 3 HB3 0.02 0.12 0.04 -0.04 1.79 1.93 2bauA11 LYS 3 HG2 0.02 -0.19 -0.08 -0.04 1.46 1.17 2bauA11 LYS 3 HG3 0.02 0.07 -0.01 -0.04 1.46 1.49 2bauA11 LYS 3 HD2 0.01 0.05 -0.05 -0.04 1.69 1.65 2bauA11 LYS 3 HD3 0.01 0.07 -0.10 -0.04 1.68 1.62 2bauA11 LYS 3 HE2 0.01 0.01 -0.08 -0.04 2.99 2.88 2bauA11 LYS 3 HE3 0.01 0.06 -0.09 -0.04 2.99 2.92 2bauA11 VAL 4 H 0.09 0.00 0.11 -0.55 8.24 7.89 2bauA11 VAL 4 HA 0.10 0.25 0.58 -0.75 4.13 4.30 2bauA11 VAL 4 HB 0.48 0.23 0.16 -0.04 2.12 2.95 2bauA11 VAL 4 HG13 0.08 0.09 0.12 -0.04 0.97 1.22 2bauA11 VAL 4 HG23 0.12 0.11 0.09 -0.04 0.95 1.22 2bauA11 LEU 5 H 0.25 0.21 -0.05 -0.55 8.37 8.23 2bauA11 LEU 5 HA -0.51 0.11 0.29 -0.75 4.35 3.49 2bauA11 LEU 5 HB2 0.02 -0.18 -0.28 -0.04 1.64 1.16 2bauA11 LEU 5 HB3 -0.10 0.21 -0.19 -0.04 1.64 1.52 2bauA11 LEU 5 HG -0.21 -0.14 0.08 -0.04 1.64 1.33 2bauA11 LEU 5 HD13 -0.07 0.00 -0.01 -0.04 0.93 0.80 2bauA11 LEU 5 HD23 -0.78 0.05 0.03 -0.04 0.89 0.15 2bauA11 SER 6 H 0.14 -0.61 -2.34 -0.55 8.46 5.11 2bauA11 SER 6 HA 0.08 0.64 0.12 -0.75 4.49 4.58 2bauA11 SER 6 HB2 0.03 -0.01 -0.52 -0.04 3.95 3.40 2bauA11 SER 6 HB3 0.04 -0.11 -0.30 -0.04 3.93 3.53 2bauA11 LYS 7 H 0.13 -1.34 0.93 -0.55 8.42 7.58 2bauA11 LYS 7 HA 0.04 0.24 1.17 -0.75 4.32 5.01 2bauA11 LYS 7 HB2 0.05 -0.34 -0.51 -0.04 1.87 1.02 2bauA11 LYS 7 HB3 0.02 0.03 -0.02 -0.04 1.79 1.78 2bauA11 LYS 7 HG2 0.04 -0.14 -0.22 -0.04 1.46 1.10 2bauA11 LYS 7 HG3 0.02 -0.04 -0.10 -0.04 1.46 1.30 2bauA11 LYS 7 HD2 0.02 -0.02 0.08 -0.04 1.69 1.73 2bauA11 LYS 7 HD3 0.03 0.23 -0.47 -0.04 1.68 1.43 2bauA11 LYS 7 HE2 0.02 -0.03 -0.05 -0.04 2.99 2.89 2bauA11 LYS 7 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 2bauA11 ILE 8 H 0.07 -0.50 0.37 -0.55 8.25 7.64 2bauA11 ILE 8 HA -0.08 0.18 0.59 -0.75 4.18 4.11 2bauA11 ILE 8 HB -0.23 0.11 0.08 -0.04 1.89 1.81 2bauA11 ILE 8 HG12 -1.00 0.07 -0.05 -0.04 1.49 0.47 2bauA11 ILE 8 HG13 -1.62 -0.14 -0.11 -0.04 1.21 -0.70 2bauA11 ILE 8 HG23 0.01 -0.07 0.10 -0.04 0.93 0.93 2bauA11 ILE 8 HD13 -0.40 0.00 -0.91 -0.04 0.88 -0.46 2bauA11 PHE 9 H -0.09 -0.33 -0.30 -0.55 8.34 7.06 2bauA11 PHE 9 HA 0.00 -0.02 0.20 -0.75 4.62 4.04 2bauA11 PHE 9 HB2 0.00 -0.22 -0.09 -0.04 3.15 2.80 2bauA11 PHE 9 HB3 0.00 0.40 0.10 -0.04 3.06 3.52 2bauA11 PHE 9 HD2 0.00 -0.16 -0.23 -0.04 7.28 6.84 2bauA11 PHE 9 HE2 0.00 -0.01 -0.00 -0.04 7.38 7.33 2bauA11 PHE 9 HZ 0.00 0.03 -0.01 -0.04 7.32 7.30 2bauA11 GLY 10 H 0.11 -0.08 -2.27 -0.55 8.43 5.65 2bauA11 GLY 10 HA2 0.04 0.09 0.08 -0.51 4.01 3.72 2bauA11 GLY 10 HA3 0.04 0.01 0.29 -0.51 4.01 3.84 2bauA11 ASN 11 H 0.03 0.10 0.17 -0.55 8.53 8.28 2bauA11 ASN 11 HA 0.03 -0.05 0.19 -0.75 4.76 4.17 2bauA11 ASN 11 HB2 0.02 0.00 0.05 -0.04 2.88 2.91 2bauA11 ASN 11 HB3 0.02 -0.04 0.09 -0.04 2.79 2.81 2bauA11 ASN 11 HD21 0.01 -0.03 0.04 -0.04 7.03 7.02 2bauA11 ASN 11 HD22 0.01 -0.02 0.05 -0.04 7.74 7.74