============================================================================= 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 -0.987 0.770 -1.976 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2baoA10 GLY 2 H 0.09 -0.21 0.04 -0.55 8.43 7.80 2baoA10 GLY 2 HA2 0.01 0.08 0.22 -0.51 4.01 3.82 2baoA10 GLY 2 HA3 0.02 -0.03 0.24 -0.51 4.01 3.73 2baoA10 LYS 3 H 0.02 0.11 0.19 -0.55 8.42 8.19 2baoA10 LYS 3 HA -0.03 0.30 0.77 -0.75 4.32 4.60 2baoA10 LYS 3 HB2 0.01 -0.04 0.13 -0.04 1.87 1.93 2baoA10 LYS 3 HB3 -0.00 0.07 0.04 -0.04 1.79 1.86 2baoA10 LYS 3 HG2 -0.01 0.00 -0.23 -0.04 1.46 1.19 2baoA10 LYS 3 HG3 -0.00 0.03 -0.02 -0.04 1.46 1.43 2baoA10 LYS 3 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 2baoA10 LYS 3 HD3 -0.02 -0.00 0.07 -0.04 1.68 1.69 2baoA10 LYS 3 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.95 2baoA10 LYS 3 HE3 -0.03 0.06 -0.01 -0.04 2.99 2.98 2baoA10 VAL 4 H 0.06 0.00 0.19 -0.55 8.24 7.94 2baoA10 VAL 4 HA 0.10 0.21 0.53 -0.75 4.13 4.21 2baoA10 VAL 4 HB 0.07 0.10 0.14 -0.04 2.12 2.40 2baoA10 VAL 4 HG13 0.14 0.12 0.03 -0.04 0.97 1.22 2baoA10 VAL 4 HG23 0.14 0.01 0.02 -0.04 0.95 1.07 2baoA10 LEU 5 H 0.07 -0.21 -0.44 -0.55 8.37 7.24 2baoA10 LEU 5 HA 0.43 0.05 0.18 -0.75 4.35 4.26 2baoA10 LEU 5 HB2 0.03 -0.13 -0.16 -0.04 1.64 1.33 2baoA10 LEU 5 HB3 -0.14 0.23 -0.38 -0.04 1.64 1.32 2baoA10 LEU 5 HG -0.00 -0.05 0.11 -0.04 1.64 1.66 2baoA10 LEU 5 HD13 0.00 0.02 0.05 -0.04 0.93 0.96 2baoA10 LEU 5 HD23 -0.25 0.01 -0.14 -0.04 0.89 0.47 2baoA10 SER 6 H -0.21 0.04 -1.83 -0.55 8.46 5.92 2baoA10 SER 6 HA -1.35 0.26 1.06 -0.75 4.49 3.71 2baoA10 SER 6 HB2 -0.32 0.02 -0.23 -0.04 3.95 3.38 2baoA10 SER 6 HB3 -0.17 0.06 -0.05 -0.04 3.93 3.73 2baoA10 LYS 7 H 0.79 0.55 0.27 -0.55 8.42 9.47 2baoA10 LYS 7 HA 0.19 0.25 0.87 -0.75 4.32 4.88 2baoA10 LYS 7 HB2 0.11 0.03 0.02 -0.04 1.87 1.99 2baoA10 LYS 7 HB3 0.10 0.07 0.06 -0.04 1.79 1.98 2baoA10 LYS 7 HG2 0.20 -0.03 0.26 -0.04 1.46 1.86 2baoA10 LYS 7 HG3 0.33 -0.25 0.36 -0.04 1.46 1.85 2baoA10 LYS 7 HD2 0.10 -0.09 0.13 -0.04 1.69 1.79 2baoA10 LYS 7 HD3 0.07 0.05 0.06 -0.04 1.68 1.81 2baoA10 LYS 7 HE2 0.05 0.05 0.02 -0.04 2.99 3.07 2baoA10 LYS 7 HE3 0.06 0.05 0.07 -0.04 2.99 3.13 2baoA10 ILE 8 H 0.37 0.18 0.18 -0.55 8.25 8.43 2baoA10 ILE 8 HA -0.17 0.12 0.36 -0.75 4.18 3.74 2baoA10 ILE 8 HB -0.32 0.06 0.08 -0.04 1.89 1.67 2baoA10 ILE 8 HG12 -3.57 -0.12 -0.13 -0.04 1.49 -2.37 2baoA10 ILE 8 HG13 -0.81 0.07 -0.23 -0.04 1.21 0.20 2baoA10 ILE 8 HG23 0.04 0.03 0.06 -0.04 0.93 1.02 2baoA10 ILE 8 HD13 -0.26 0.00 -0.12 -0.04 0.88 0.46 2baoA10 PHE 9 H -1.83 0.04 -0.54 -0.55 8.34 5.46 2baoA10 PHE 9 HA 0.00 0.09 0.26 -0.75 4.62 4.21 2baoA10 PHE 9 HB2 0.00 -0.07 -0.19 -0.04 3.15 2.85 2baoA10 PHE 9 HB3 0.00 0.04 0.01 -0.04 3.06 3.08 2baoA10 PHE 9 HD2 0.00 0.04 -0.58 -0.04 7.28 6.71 2baoA10 PHE 9 HE2 0.00 -0.30 0.17 -0.04 7.38 7.21 2baoA10 PHE 9 HZ 0.00 -0.13 -0.52 -0.04 7.32 6.63 2baoA10 GLY 10 H 0.08 0.23 -1.38 -0.55 8.43 6.80 2baoA10 GLY 10 HA2 0.08 0.04 0.29 -0.51 4.01 3.91 2baoA10 GLY 10 HA3 0.03 -0.03 0.27 -0.51 4.01 3.77 2baoA10 ASN 11 H 0.17 -0.07 -0.82 -0.55 8.53 7.27 2baoA10 ASN 11 HA 0.05 0.09 0.38 -0.75 4.76 4.53 2baoA10 ASN 11 HB2 0.05 0.06 0.01 -0.04 2.88 2.96 2baoA10 ASN 11 HB3 0.09 0.17 -0.11 -0.04 2.79 2.90 2baoA10 ASN 11 HD21 0.07 0.00 -0.00 -0.04 7.03 7.06 2baoA10 ASN 11 HD22 0.03 -0.04 0.01 -0.04 7.74 7.69