============================================================================= 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 11 1.000 2.905 -3.818 0.967 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lvzA12 ILE 1 HA -0.04 -0.00 0.19 -0.75 4.18 3.58 1lvzA12 ILE 1 HB -0.04 0.06 0.06 -0.04 1.89 1.93 1lvzA12 ILE 1 HG12 -0.08 -0.11 0.04 -0.04 1.49 1.30 1lvzA12 ILE 1 HG13 -0.04 0.01 0.08 -0.04 1.21 1.21 1lvzA12 ILE 1 HG23 -0.08 -0.00 -0.10 -0.04 0.93 0.70 1lvzA12 ILE 1 HD13 -0.06 0.03 -0.00 -0.04 0.88 0.81 1lvzA12 ARG 2 H -0.05 0.36 0.11 -0.55 8.46 8.32 1lvzA12 ARG 2 HA -0.11 0.02 0.35 -0.75 4.34 3.85 1lvzA12 ARG 2 HB2 -0.03 0.01 0.05 -0.04 1.90 1.89 1lvzA12 ARG 2 HB3 -0.03 0.02 0.05 -0.04 1.80 1.79 1lvzA12 ARG 2 HG2 -0.06 0.01 0.06 -0.04 1.67 1.63 1lvzA12 ARG 2 HG3 -0.05 0.04 0.14 -0.04 1.67 1.76 1lvzA12 ARG 2 HD2 -0.02 0.00 0.02 -0.04 3.22 3.18 1lvzA12 ARG 2 HD3 -0.02 0.01 0.02 -0.04 3.22 3.19 1lvzA12 GLU 3 H -0.03 0.12 -0.51 -0.55 8.60 7.63 1lvzA12 GLU 3 HA -0.01 0.06 0.30 -0.75 4.29 3.89 1lvzA12 GLU 3 HB2 -0.02 0.01 0.05 -0.04 2.09 2.09 1lvzA12 GLU 3 HB3 -0.02 0.00 0.00 -0.04 1.99 1.94 1lvzA12 GLU 3 HG2 -0.01 0.02 -0.04 -0.04 2.34 2.27 1lvzA12 GLU 3 HG3 -0.01 0.00 0.02 -0.04 2.34 2.32 1lvzA12 ASN 4 H -0.04 0.29 -0.17 -0.55 8.53 8.07 1lvzA12 ASN 4 HA -0.01 0.07 0.47 -0.75 4.76 4.53 1lvzA12 ASN 4 HB2 -0.03 -0.02 0.11 -0.04 2.88 2.91 1lvzA12 ASN 4 HB3 -0.05 0.04 0.08 -0.04 2.79 2.82 1lvzA12 ASN 4 HD21 -0.01 -0.01 0.01 -0.04 7.03 6.98 1lvzA12 ASN 4 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.70 1lvzA12 LEU 5 H -0.09 0.35 -0.08 -0.55 8.37 7.99 1lvzA12 LEU 5 HA -0.07 0.01 0.34 -0.75 4.35 3.88 1lvzA12 LEU 5 HB2 -0.19 0.06 0.12 -0.04 1.64 1.59 1lvzA12 LEU 5 HB3 -0.49 -0.03 -0.00 -0.04 1.64 1.07 1lvzA12 LEU 5 HG -0.24 0.07 -0.03 -0.04 1.64 1.39 1lvzA12 LEU 5 HD13 -0.56 -0.01 -0.06 -0.04 0.93 0.26 1lvzA12 LEU 5 HD23 -0.54 -0.00 -0.04 -0.04 0.89 0.26 1lvzA12 LYS 6 H -0.02 0.73 -0.36 -0.55 8.42 8.21 1lvzA12 LYS 6 HA 0.06 0.04 0.45 -0.75 4.32 4.12 1lvzA12 LYS 6 HB2 0.00 0.18 0.15 -0.04 1.87 2.17 1lvzA12 LYS 6 HB3 0.02 -0.03 0.01 -0.04 1.79 1.74 1lvzA12 LYS 6 HG2 0.03 -0.01 0.01 -0.04 1.46 1.45 1lvzA12 LYS 6 HG3 0.00 0.03 -0.02 -0.04 1.46 1.44 1lvzA12 LYS 6 HD2 0.00 -0.08 -0.10 -0.04 1.69 1.48 1lvzA12 LYS 6 HD3 0.00 -0.01 -0.08 -0.04 1.68 1.55 1lvzA12 LYS 6 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.90 1lvzA12 LYS 6 HE3 0.01 0.04 -0.01 -0.04 2.99 2.99 1lvzA12 ASP 7 H 0.01 0.37 -0.12 -0.55 8.40 8.12 1lvzA12 ASP 7 HA 0.02 0.02 0.44 -0.75 4.63 4.35 1lvzA12 ASP 7 HB2 0.01 0.06 0.17 -0.04 2.71 2.90 1lvzA12 ASP 7 HB3 0.01 -0.06 0.10 -0.04 2.70 2.71 1lvzA12 SER 8 H 0.05 0.34 -0.48 -0.55 8.46 7.83 1lvzA12 SER 8 HA 0.05 0.06 0.53 -0.75 4.49 4.37 1lvzA12 SER 8 HB2 0.10 -0.04 0.07 -0.04 3.95 4.04 1lvzA12 SER 8 HB3 0.07 0.04 0.07 -0.04 3.93 4.08 1lvzA12 GLY 9 H 0.09 0.38 -0.14 -0.55 8.43 8.22 1lvzA12 GLY 9 HA2 0.05 0.08 0.36 -0.51 4.01 3.99 1lvzA12 GLY 9 HA3 0.04 0.10 0.50 -0.51 4.01 4.14 1lvzA12 LEU 10 H 0.14 0.07 -0.53 -0.55 8.37 7.51 1lvzA12 LEU 10 HA -0.07 0.15 0.58 -0.75 4.35 4.25 1lvzA12 LEU 10 HB2 0.13 -0.04 -0.02 -0.04 1.64 1.66 1lvzA12 LEU 10 HB3 -0.16 -0.03 0.12 -0.04 1.64 1.53 1lvzA12 LEU 10 HG 0.05 0.14 -0.19 -0.04 1.64 1.60 1lvzA12 LEU 10 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.91 1lvzA12 LEU 10 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.76 1lvzA12 PHE 11 H 0.16 0.16 -0.63 -0.55 8.34 7.48 1lvzA12 PHE 11 HA 0.00 0.21 0.53 -0.75 4.62 4.60 1lvzA12 PHE 11 HB2 0.00 0.04 -0.14 -0.04 3.15 3.01 1lvzA12 PHE 11 HB3 0.00 -0.01 -0.03 -0.04 3.06 2.98 1lvzA12 PHE 11 HD2 0.00 -0.05 -0.16 -0.04 7.28 7.03 1lvzA12 PHE 11 HE2 0.00 -0.02 -0.05 -0.04 7.38 7.27 1lvzA12 PHE 11 HZ 0.00 -0.02 -0.03 -0.04 7.32 7.23