============================================================================= 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 -3.957 1.957 -1.823 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bauA1 GLY 2 H 0.05 -0.20 0.22 -0.55 8.43 7.96 2bauA1 GLY 2 HA2 0.01 0.03 0.17 -0.51 4.01 3.71 2bauA1 GLY 2 HA3 0.01 0.08 0.13 -0.51 4.01 3.73 2bauA1 LYS 3 H 0.05 -0.06 0.14 -0.55 8.42 7.99 2bauA1 LYS 3 HA 0.04 0.31 0.73 -0.75 4.32 4.65 2bauA1 LYS 3 HB2 0.03 0.11 0.06 -0.04 1.87 2.02 2bauA1 LYS 3 HB3 0.02 0.06 0.03 -0.04 1.79 1.86 2bauA1 LYS 3 HG2 0.05 -0.28 0.12 -0.04 1.46 1.31 2bauA1 LYS 3 HG3 0.03 0.08 -0.12 -0.04 1.46 1.40 2bauA1 LYS 3 HD2 0.02 0.00 0.02 -0.04 1.69 1.70 2bauA1 LYS 3 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 2bauA1 LYS 3 HE2 0.01 0.03 -0.01 -0.04 2.99 2.99 2bauA1 LYS 3 HE3 0.02 0.02 -0.01 -0.04 2.99 2.97 2bauA1 VAL 4 H 0.12 0.00 0.06 -0.55 8.24 7.87 2bauA1 VAL 4 HA 0.08 0.42 0.51 -0.75 4.13 4.39 2bauA1 VAL 4 HB 0.68 0.17 0.12 -0.04 2.12 3.05 2bauA1 VAL 4 HG13 0.10 0.09 0.07 -0.04 0.97 1.19 2bauA1 VAL 4 HG23 0.18 0.07 0.13 -0.04 0.95 1.29 2bauA1 LEU 5 H 0.30 0.33 0.03 -0.55 8.37 8.48 2bauA1 LEU 5 HA 0.01 0.16 0.30 -0.75 4.35 4.07 2bauA1 LEU 5 HB2 0.06 -0.07 -0.22 -0.04 1.64 1.37 2bauA1 LEU 5 HB3 -0.05 0.19 -0.12 -0.04 1.64 1.62 2bauA1 LEU 5 HG -0.17 -0.17 0.12 -0.04 1.64 1.38 2bauA1 LEU 5 HD13 -0.06 0.00 0.01 -0.04 0.93 0.84 2bauA1 LEU 5 HD23 -0.71 0.06 0.03 -0.04 0.89 0.23 2bauA1 SER 6 H 0.20 -0.68 -2.95 -0.55 8.46 4.49 2bauA1 SER 6 HA 0.07 0.02 0.60 -0.75 4.49 4.42 2bauA1 SER 6 HB2 0.05 0.07 -0.31 -0.04 3.95 3.72 2bauA1 SER 6 HB3 0.08 -0.55 -1.08 -0.04 3.93 2.33 2bauA1 LYS 7 H 0.12 -1.21 1.30 -0.55 8.42 8.07 2bauA1 LYS 7 HA 0.02 0.31 1.19 -0.75 4.32 5.07 2bauA1 LYS 7 HB2 0.02 -0.24 -0.10 -0.04 1.87 1.50 2bauA1 LYS 7 HB3 -0.01 0.04 0.08 -0.04 1.79 1.86 2bauA1 LYS 7 HG2 0.03 -0.24 -0.44 -0.04 1.46 0.77 2bauA1 LYS 7 HG3 0.01 -0.05 -0.08 -0.04 1.46 1.31 2bauA1 LYS 7 HD2 0.01 -0.01 0.04 -0.04 1.69 1.69 2bauA1 LYS 7 HD3 0.03 0.15 -0.62 -0.04 1.68 1.20 2bauA1 LYS 7 HE2 0.01 -0.09 -0.02 -0.04 2.99 2.85 2bauA1 LYS 7 HE3 0.01 0.00 -0.01 -0.04 2.99 2.96 2bauA1 ILE 8 H 0.02 -0.11 0.29 -0.55 8.25 7.89 2bauA1 ILE 8 HA -0.24 0.21 0.71 -0.75 4.18 4.10 2bauA1 ILE 8 HB -0.89 -0.38 -0.03 -0.04 1.89 0.55 2bauA1 ILE 8 HG12 -0.47 -0.00 -0.02 -0.04 1.49 0.96 2bauA1 ILE 8 HG13 -0.33 0.14 -0.02 -0.04 1.21 0.96 2bauA1 ILE 8 HG23 -1.86 0.06 -0.21 -0.04 0.93 -1.12 2bauA1 ILE 8 HD13 -0.08 -0.05 -0.32 -0.04 0.88 0.39 2bauA1 PHE 9 H -0.15 -0.21 -0.19 -0.55 8.34 7.23 2bauA1 PHE 9 HA 0.00 0.07 0.37 -0.75 4.62 4.30 2bauA1 PHE 9 HB2 0.00 -0.26 0.07 -0.04 3.15 2.93 2bauA1 PHE 9 HB3 0.00 0.17 0.05 -0.04 3.06 3.24 2bauA1 PHE 9 HD2 0.00 -0.16 -0.45 -0.04 7.28 6.63 2bauA1 PHE 9 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.32 2bauA1 PHE 9 HZ 0.00 0.05 -0.01 -0.04 7.32 7.31 2bauA1 GLY 10 H 0.17 0.28 -0.49 -0.55 8.43 7.85 2bauA1 GLY 10 HA2 0.07 0.16 0.14 -0.51 4.01 3.87 2bauA1 GLY 10 HA3 0.05 0.06 0.05 -0.51 4.01 3.66 2bauA1 ASN 11 H 0.04 0.09 0.10 -0.55 8.53 8.21 2bauA1 ASN 11 HA 0.02 -0.04 0.22 -0.75 4.76 4.21 2bauA1 ASN 11 HB2 0.03 0.00 -0.39 -0.04 2.88 2.49 2bauA1 ASN 11 HB3 0.03 0.05 0.10 -0.04 2.79 2.93 2bauA1 ASN 11 HD21 0.01 0.01 0.05 -0.04 7.03 7.06 2bauA1 ASN 11 HD22 0.01 -0.03 0.02 -0.04 7.74 7.70