============================================================================= 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 -1.395 1.361 -2.456 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2baoA6 GLY 2 H 0.09 0.02 0.03 -0.55 8.43 8.03 2baoA6 GLY 2 HA2 0.01 0.08 0.18 -0.51 4.01 3.78 2baoA6 GLY 2 HA3 0.03 -0.10 0.26 -0.51 4.01 3.69 2baoA6 LYS 3 H 0.01 0.17 0.18 -0.55 8.42 8.23 2baoA6 LYS 3 HA -0.05 0.29 0.78 -0.75 4.32 4.59 2baoA6 LYS 3 HB2 -0.00 -0.01 0.08 -0.04 1.87 1.90 2baoA6 LYS 3 HB3 -0.01 0.07 0.12 -0.04 1.79 1.93 2baoA6 LYS 3 HG2 -0.02 0.04 -0.37 -0.04 1.46 1.07 2baoA6 LYS 3 HG3 -0.00 0.01 -0.03 -0.04 1.46 1.40 2baoA6 LYS 3 HD2 -0.02 0.02 0.02 -0.04 1.69 1.68 2baoA6 LYS 3 HD3 -0.01 0.04 -0.03 -0.04 1.68 1.63 2baoA6 LYS 3 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.92 2baoA6 LYS 3 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 2baoA6 VAL 4 H 0.04 0.04 0.13 -0.55 8.24 7.90 2baoA6 VAL 4 HA 0.06 0.22 0.57 -0.75 4.13 4.22 2baoA6 VAL 4 HB 0.05 0.10 0.11 -0.04 2.12 2.34 2baoA6 VAL 4 HG13 0.09 -0.00 0.02 -0.04 0.97 1.04 2baoA6 VAL 4 HG23 0.11 -0.00 0.03 -0.04 0.95 1.05 2baoA6 LEU 5 H 0.01 -0.11 -0.63 -0.55 8.37 7.09 2baoA6 LEU 5 HA 0.31 0.05 0.16 -0.75 4.35 4.12 2baoA6 LEU 5 HB2 -0.01 -0.04 -0.18 -0.04 1.64 1.36 2baoA6 LEU 5 HB3 -0.16 0.07 -0.37 -0.04 1.64 1.14 2baoA6 LEU 5 HG -0.40 -0.05 0.10 -0.04 1.64 1.25 2baoA6 LEU 5 HD13 -0.05 0.07 0.06 -0.04 0.93 0.97 2baoA6 LEU 5 HD23 -0.40 -0.01 -0.24 -0.04 0.89 0.19 2baoA6 SER 6 H -0.13 -0.02 -1.65 -0.55 8.46 6.12 2baoA6 SER 6 HA -0.81 0.31 1.02 -0.75 4.49 4.27 2baoA6 SER 6 HB2 -0.25 0.04 -0.17 -0.04 3.95 3.53 2baoA6 SER 6 HB3 -0.12 0.05 -0.07 -0.04 3.93 3.75 2baoA6 LYS 7 H 0.39 0.61 0.16 -0.55 8.42 9.03 2baoA6 LYS 7 HA 0.14 0.25 0.92 -0.75 4.32 4.88 2baoA6 LYS 7 HB2 0.08 0.04 0.04 -0.04 1.87 2.00 2baoA6 LYS 7 HB3 0.08 0.07 0.06 -0.04 1.79 1.96 2baoA6 LYS 7 HG2 0.13 -0.12 0.24 -0.04 1.46 1.68 2baoA6 LYS 7 HG3 0.20 -0.18 0.37 -0.04 1.46 1.81 2baoA6 LYS 7 HD2 0.07 -0.11 0.16 -0.04 1.69 1.77 2baoA6 LYS 7 HD3 0.06 0.04 0.06 -0.04 1.68 1.80 2baoA6 LYS 7 HE2 0.04 0.04 0.03 -0.04 2.99 3.06 2baoA6 LYS 7 HE3 0.04 0.02 0.04 -0.04 2.99 3.05 2baoA6 ILE 8 H 0.36 0.33 0.21 -0.55 8.25 8.61 2baoA6 ILE 8 HA -0.09 0.14 0.42 -0.75 4.18 3.90 2baoA6 ILE 8 HB -0.07 0.03 0.10 -0.04 1.89 1.91 2baoA6 ILE 8 HG12 -0.43 0.06 0.10 -0.04 1.49 1.18 2baoA6 ILE 8 HG13 -0.16 -0.01 0.01 -0.04 1.21 1.01 2baoA6 ILE 8 HG23 0.20 0.02 0.06 -0.04 0.93 1.18 2baoA6 ILE 8 HD13 -0.88 -0.01 -0.21 -0.04 0.88 -0.26 2baoA6 PHE 9 H 0.35 -0.27 -2.13 -0.55 8.34 5.73 2baoA6 PHE 9 HA 0.00 0.17 0.48 -0.75 4.62 4.52 2baoA6 PHE 9 HB2 0.00 0.10 -0.38 -0.04 3.15 2.83 2baoA6 PHE 9 HB3 0.00 0.01 -0.03 -0.04 3.06 2.99 2baoA6 PHE 9 HD2 0.00 -0.15 -0.25 -0.04 7.28 6.83 2baoA6 PHE 9 HE2 0.00 0.01 -0.05 -0.04 7.38 7.30 2baoA6 PHE 9 HZ 0.00 -0.09 -0.05 -0.04 7.32 7.14 2baoA6 GLY 10 H 0.09 0.90 -0.08 -0.55 8.43 8.80 2baoA6 GLY 10 HA2 0.05 -0.01 0.33 -0.51 4.01 3.88 2baoA6 GLY 10 HA3 0.02 -0.01 0.29 -0.51 4.01 3.80 2baoA6 ASN 11 H 0.13 -0.10 -1.00 -0.55 8.53 7.00 2baoA6 ASN 11 HA 0.04 0.02 0.19 -0.75 4.76 4.25 2baoA6 ASN 11 HB2 0.03 -0.04 0.18 -0.04 2.88 3.00 2baoA6 ASN 11 HB3 0.04 0.20 -0.45 -0.04 2.79 2.54 2baoA6 ASN 11 HD21 0.07 0.16 -0.01 -0.04 7.03 7.22 2baoA6 ASN 11 HD22 0.06 -0.08 0.00 -0.04 7.74 7.69