============================================================================= 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 -3.971 2.006 -1.795 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bauA10 GLY 2 H 0.06 -0.16 0.09 -0.55 8.43 7.88 2bauA10 GLY 2 HA2 0.01 0.05 0.20 -0.51 4.01 3.76 2bauA10 GLY 2 HA3 0.02 0.06 0.15 -0.51 4.01 3.72 2bauA10 LYS 3 H 0.05 0.20 0.13 -0.55 8.42 8.25 2bauA10 LYS 3 HA 0.04 0.28 0.66 -0.75 4.32 4.55 2bauA10 LYS 3 HB2 0.03 -0.00 0.02 -0.04 1.87 1.88 2bauA10 LYS 3 HB3 0.03 0.11 0.07 -0.04 1.79 1.95 2bauA10 LYS 3 HG2 0.02 0.01 -0.13 -0.04 1.46 1.32 2bauA10 LYS 3 HG3 0.03 -0.01 0.06 -0.04 1.46 1.49 2bauA10 LYS 3 HD2 0.01 0.02 -0.00 -0.04 1.69 1.68 2bauA10 LYS 3 HD3 0.02 0.03 -0.00 -0.04 1.68 1.68 2bauA10 LYS 3 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 2bauA10 LYS 3 HE3 0.01 0.02 -0.03 -0.04 2.99 2.96 2bauA10 VAL 4 H 0.12 0.09 0.00 -0.55 8.24 7.90 2bauA10 VAL 4 HA 0.08 0.46 0.53 -0.75 4.13 4.44 2bauA10 VAL 4 HB 0.66 0.16 0.12 -0.04 2.12 3.03 2bauA10 VAL 4 HG13 0.10 0.10 0.07 -0.04 0.97 1.20 2bauA10 VAL 4 HG23 0.17 0.17 0.12 -0.04 0.95 1.37 2bauA10 LEU 5 H 0.30 0.24 0.04 -0.55 8.37 8.40 2bauA10 LEU 5 HA 0.01 0.12 0.33 -0.75 4.35 4.06 2bauA10 LEU 5 HB2 0.06 -0.05 -0.16 -0.04 1.64 1.45 2bauA10 LEU 5 HB3 -0.05 0.18 -0.06 -0.04 1.64 1.66 2bauA10 LEU 5 HG -0.18 -0.16 0.13 -0.04 1.64 1.39 2bauA10 LEU 5 HD13 -0.08 -0.05 0.03 -0.04 0.93 0.79 2bauA10 LEU 5 HD23 -0.79 0.05 0.05 -0.04 0.89 0.16 2bauA10 SER 6 H 0.21 -0.77 -3.16 -0.55 8.46 4.19 2bauA10 SER 6 HA 0.07 0.13 0.60 -0.75 4.49 4.54 2bauA10 SER 6 HB2 0.05 0.08 -0.29 -0.04 3.95 3.74 2bauA10 SER 6 HB3 0.08 -0.66 -1.30 -0.04 3.93 2.01 2bauA10 LYS 7 H 0.11 -1.16 1.42 -0.55 8.42 8.24 2bauA10 LYS 7 HA 0.01 0.29 1.04 -0.75 4.32 4.92 2bauA10 LYS 7 HB2 0.00 -0.22 -0.03 -0.04 1.87 1.58 2bauA10 LYS 7 HB3 -0.01 0.03 0.09 -0.04 1.79 1.86 2bauA10 LYS 7 HG2 0.04 -0.49 -1.07 -0.04 1.46 -0.10 2bauA10 LYS 7 HG3 0.01 -0.05 -0.12 -0.04 1.46 1.26 2bauA10 LYS 7 HD2 0.03 0.17 -0.50 -0.04 1.69 1.34 2bauA10 LYS 7 HD3 0.02 -0.15 -0.05 -0.04 1.68 1.46 2bauA10 LYS 7 HE2 0.01 -0.08 -0.01 -0.04 2.99 2.86 2bauA10 LYS 7 HE3 0.00 0.07 0.05 -0.04 2.99 3.07 2bauA10 ILE 8 H 0.01 -0.30 0.30 -0.55 8.25 7.71 2bauA10 ILE 8 HA -0.25 0.19 0.69 -0.75 4.18 4.06 2bauA10 ILE 8 HB -0.91 -0.40 -0.03 -0.04 1.89 0.52 2bauA10 ILE 8 HG12 -0.46 -0.03 -0.01 -0.04 1.49 0.95 2bauA10 ILE 8 HG13 -0.33 0.14 -0.02 -0.04 1.21 0.96 2bauA10 ILE 8 HG23 -1.87 0.05 -0.21 -0.04 0.93 -1.15 2bauA10 ILE 8 HD13 -0.08 -0.06 -0.25 -0.04 0.88 0.45 2bauA10 PHE 9 H -0.15 -0.21 -0.18 -0.55 8.34 7.25 2bauA10 PHE 9 HA 0.00 0.06 0.33 -0.75 4.62 4.25 2bauA10 PHE 9 HB2 0.00 -0.15 0.09 -0.04 3.15 3.04 2bauA10 PHE 9 HB3 0.00 0.09 0.06 -0.04 3.06 3.17 2bauA10 PHE 9 HD2 0.00 -0.15 -0.45 -0.04 7.28 6.63 2bauA10 PHE 9 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.32 2bauA10 PHE 9 HZ 0.00 0.05 -0.01 -0.04 7.32 7.31 2bauA10 GLY 10 H 0.15 0.32 -0.51 -0.55 8.43 7.84 2bauA10 GLY 10 HA2 0.06 0.05 0.73 -0.51 4.01 4.34 2bauA10 GLY 10 HA3 0.07 -0.03 0.13 -0.51 4.01 3.67 2bauA10 ASN 11 H 0.03 0.01 0.01 -0.55 8.53 8.03 2bauA10 ASN 11 HA 0.01 -0.02 0.14 -0.75 4.76 4.14 2bauA10 ASN 11 HB2 0.01 0.10 -0.01 -0.04 2.88 2.94 2bauA10 ASN 11 HB3 0.01 -0.05 0.05 -0.04 2.79 2.76 2bauA10 ASN 11 HD21 0.01 0.06 -0.08 -0.04 7.03 6.98 2bauA10 ASN 11 HD22 0.02 -0.06 -0.03 -0.04 7.74 7.63