============================================================================= 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 -4.005 2.008 -1.765 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bauA2 GLY 2 H 0.04 -0.06 0.20 -0.55 8.43 8.07 2bauA2 GLY 2 HA2 0.01 0.00 0.15 -0.51 4.01 3.67 2bauA2 GLY 2 HA3 0.01 0.08 0.14 -0.51 4.01 3.73 2bauA2 LYS 3 H 0.05 -0.08 0.15 -0.55 8.42 7.99 2bauA2 LYS 3 HA 0.04 0.33 0.78 -0.75 4.32 4.71 2bauA2 LYS 3 HB2 0.03 0.11 0.04 -0.04 1.87 2.00 2bauA2 LYS 3 HB3 0.02 0.06 0.01 -0.04 1.79 1.84 2bauA2 LYS 3 HG2 0.05 -0.16 0.01 -0.04 1.46 1.32 2bauA2 LYS 3 HG3 0.02 0.11 -0.05 -0.04 1.46 1.50 2bauA2 LYS 3 HD2 0.03 -0.02 0.04 -0.04 1.69 1.69 2bauA2 LYS 3 HD3 0.04 -0.03 0.07 -0.04 1.68 1.71 2bauA2 LYS 3 HE2 0.02 0.03 0.00 -0.04 2.99 3.00 2bauA2 LYS 3 HE3 0.02 0.03 0.00 -0.04 2.99 3.00 2bauA2 VAL 4 H 0.12 0.00 0.11 -0.55 8.24 7.92 2bauA2 VAL 4 HA 0.07 0.45 0.54 -0.75 4.13 4.44 2bauA2 VAL 4 HB 0.67 0.17 0.15 -0.04 2.12 3.07 2bauA2 VAL 4 HG13 0.10 0.09 0.08 -0.04 0.97 1.19 2bauA2 VAL 4 HG23 0.17 0.07 0.18 -0.04 0.95 1.33 2bauA2 LEU 5 H 0.31 0.33 0.07 -0.55 8.37 8.53 2bauA2 LEU 5 HA -0.02 0.14 0.33 -0.75 4.35 4.04 2bauA2 LEU 5 HB2 0.06 -0.09 -0.18 -0.04 1.64 1.39 2bauA2 LEU 5 HB3 -0.05 0.17 -0.08 -0.04 1.64 1.64 2bauA2 LEU 5 HG -0.15 -0.15 0.14 -0.04 1.64 1.44 2bauA2 LEU 5 HD13 -0.06 0.01 0.02 -0.04 0.93 0.86 2bauA2 LEU 5 HD23 -0.74 0.05 0.05 -0.04 0.89 0.20 2bauA2 SER 6 H 0.21 -0.70 -2.97 -0.55 8.46 4.46 2bauA2 SER 6 HA 0.07 0.12 0.56 -0.75 4.49 4.49 2bauA2 SER 6 HB2 0.05 0.08 -0.37 -0.04 3.95 3.67 2bauA2 SER 6 HB3 0.08 -0.64 -1.33 -0.04 3.93 2.00 2bauA2 LYS 7 H 0.11 -1.19 1.40 -0.55 8.42 8.19 2bauA2 LYS 7 HA 0.01 0.31 1.09 -0.75 4.32 4.97 2bauA2 LYS 7 HB2 0.01 -0.23 -0.06 -0.04 1.87 1.54 2bauA2 LYS 7 HB3 -0.01 0.03 0.08 -0.04 1.79 1.85 2bauA2 LYS 7 HG2 0.03 -0.44 -0.74 -0.04 1.46 0.27 2bauA2 LYS 7 HG3 0.01 -0.05 -0.10 -0.04 1.46 1.28 2bauA2 LYS 7 HD2 0.03 0.20 -0.67 -0.04 1.69 1.21 2bauA2 LYS 7 HD3 0.02 -0.13 -0.08 -0.04 1.68 1.45 2bauA2 LYS 7 HE2 0.00 0.03 0.08 -0.04 2.99 3.06 2bauA2 LYS 7 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 2bauA2 ILE 8 H -0.00 -0.27 0.33 -0.55 8.25 7.76 2bauA2 ILE 8 HA -0.25 0.19 0.70 -0.75 4.18 4.06 2bauA2 ILE 8 HB -0.97 -0.39 -0.04 -0.04 1.89 0.45 2bauA2 ILE 8 HG12 -0.47 -0.02 -0.01 -0.04 1.49 0.94 2bauA2 ILE 8 HG13 -0.33 0.13 -0.02 -0.04 1.21 0.95 2bauA2 ILE 8 HG23 -1.85 0.04 -0.29 -0.04 0.93 -1.21 2bauA2 ILE 8 HD13 -0.09 -0.06 -0.27 -0.04 0.88 0.42 2bauA2 PHE 9 H -0.08 -0.19 -0.16 -0.55 8.34 7.35 2bauA2 PHE 9 HA 0.00 0.08 0.41 -0.75 4.62 4.36 2bauA2 PHE 9 HB2 0.00 -0.16 0.09 -0.04 3.15 3.04 2bauA2 PHE 9 HB3 0.00 0.10 0.05 -0.04 3.06 3.17 2bauA2 PHE 9 HD2 0.00 -0.16 -0.45 -0.04 7.28 6.63 2bauA2 PHE 9 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.32 2bauA2 PHE 9 HZ 0.00 0.05 -0.02 -0.04 7.32 7.31 2bauA2 GLY 10 H 0.16 0.35 -0.44 -0.55 8.43 7.94 2bauA2 GLY 10 HA2 0.06 0.18 0.80 -0.51 4.01 4.54 2bauA2 GLY 10 HA3 0.07 -0.02 0.23 -0.51 4.01 3.79 2bauA2 ASN 11 H 0.03 -0.01 0.05 -0.55 8.53 8.06 2bauA2 ASN 11 HA 0.01 -0.05 0.20 -0.75 4.76 4.17 2bauA2 ASN 11 HB2 0.02 -0.04 -0.04 -0.04 2.88 2.77 2bauA2 ASN 11 HB3 0.01 0.16 0.11 -0.04 2.79 3.03 2bauA2 ASN 11 HD21 0.01 0.00 0.01 -0.04 7.03 7.01 2bauA2 ASN 11 HD22 0.01 -0.05 0.02 -0.04 7.74 7.68