============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awyA1 GLY 1 HA2 0.00 0.01 0.17 -0.51 4.01 3.68 1awyA1 GLY 1 HA3 0.00 -0.09 0.22 -0.51 4.01 3.63 1awyA1 GLU 2 H 0.00 0.14 0.04 -0.55 8.60 8.23 1awyA1 GLU 2 HA 0.00 0.27 0.80 -0.75 4.29 4.61 1awyA1 GLU 2 HB2 0.00 0.01 0.04 -0.04 2.09 2.10 1awyA1 GLU 2 HB3 0.00 -0.06 0.03 -0.04 1.99 1.92 1awyA1 GLU 2 HG2 0.00 0.17 -0.21 -0.04 2.34 2.25 1awyA1 GLU 2 HG3 0.00 -0.00 -0.18 -0.04 2.34 2.12 1awyA1 LEU 5 H 0.00 0.17 0.14 -0.55 8.37 8.13 1awyA1 LEU 5 HA 0.00 -0.06 0.33 -0.75 4.35 3.87 1awyA1 LEU 5 HB2 0.00 0.05 -0.16 -0.04 1.64 1.48 1awyA1 LEU 5 HB3 0.00 -0.02 -0.01 -0.04 1.64 1.58 1awyA1 LEU 5 HG 0.00 0.02 -0.11 -0.04 1.64 1.51 1awyA1 LEU 5 HD13 0.00 0.01 -0.04 -0.04 0.93 0.86 1awyA1 LEU 5 HD23 0.00 -0.00 0.05 -0.04 0.89 0.90 1awyA1 GLN 6 H 0.00 0.29 0.62 -0.55 8.47 8.83 1awyA1 GLN 6 HA 0.00 0.08 0.41 -0.75 4.36 4.10 1awyA1 GLN 6 HB2 0.00 -0.00 -0.03 -0.04 2.15 2.08 1awyA1 GLN 6 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 1awyA1 GLN 6 HG2 0.00 0.07 0.20 -0.04 2.40 2.63 1awyA1 GLN 6 HG3 0.00 -0.01 0.10 -0.04 2.39 2.44 1awyA1 GLN 6 HE21 0.00 0.00 0.06 -0.04 6.97 6.99 1awyA1 GLN 6 HE22 0.00 -0.01 0.04 -0.04 7.69 7.68 1awyA1 ASN 8 H 0.00 0.22 -0.09 -0.55 8.53 8.11 1awyA1 ASN 8 HA 0.00 -0.02 0.30 -0.75 4.76 4.29 1awyA1 ASN 8 HB2 0.00 0.01 0.13 -0.04 2.88 2.98 1awyA1 ASN 8 HB3 0.00 0.01 -0.10 -0.04 2.79 2.66 1awyA1 ASN 8 HD21 0.00 -0.02 0.08 -0.04 7.03 7.05 1awyA1 ASN 8 HD22 0.00 0.02 0.04 -0.04 7.74 7.76 1awyA1 GLN 9 H 0.00 0.43 -0.27 -0.55 8.47 8.08 1awyA1 GLN 9 HA 0.00 0.10 0.39 -0.75 4.36 4.09 1awyA1 GLN 9 HB2 0.00 -0.00 0.12 -0.04 2.15 2.23 1awyA1 GLN 9 HB3 0.00 0.04 0.08 -0.04 2.02 2.09 1awyA1 GLN 9 HG2 0.00 0.10 0.07 -0.04 2.40 2.53 1awyA1 GLN 9 HG3 0.00 0.04 0.15 -0.04 2.39 2.54 1awyA1 GLN 9 HE21 0.00 -0.00 0.02 -0.04 6.97 6.95 1awyA1 GLN 9 HE22 0.00 -0.01 0.02 -0.04 7.69 7.66 1awyA1 LEU 11 H 0.00 0.21 -0.24 -0.55 8.37 7.79 1awyA1 LEU 11 HA 0.00 -0.05 0.30 -0.75 4.35 3.85 1awyA1 LEU 11 HB2 0.00 -0.07 0.12 -0.04 1.64 1.64 1awyA1 LEU 11 HB3 0.00 0.22 0.08 -0.04 1.64 1.89 1awyA1 LEU 11 HG 0.00 0.00 0.01 -0.04 1.64 1.61 1awyA1 LEU 11 HD13 0.00 -0.01 0.05 -0.04 0.93 0.93 1awyA1 LEU 11 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 1awyA1 ILE 12 H 0.00 0.27 -1.60 -0.55 8.25 6.37 1awyA1 ILE 12 HA 0.00 0.09 0.66 -0.75 4.18 4.17 1awyA1 ILE 12 HB 0.00 0.16 0.13 -0.04 1.89 2.14 1awyA1 ILE 12 HG12 0.00 -0.01 -0.03 -0.04 1.49 1.41 1awyA1 ILE 12 HG13 0.00 0.12 0.00 -0.04 1.21 1.29 1awyA1 ILE 12 HG23 0.00 -0.02 0.01 -0.04 0.93 0.88 1awyA1 ILE 12 HD13 0.00 -0.02 -0.02 -0.04 0.88 0.80 1awyA1 ARG 13 H 0.00 0.29 0.31 -0.55 8.46 8.50 1awyA1 ARG 13 HA 0.00 0.09 0.39 -0.75 4.34 4.07 1awyA1 ARG 13 HB2 0.00 0.03 -0.01 -0.04 1.90 1.88 1awyA1 ARG 13 HB3 0.00 -0.00 0.06 -0.04 1.80 1.81 1awyA1 ARG 13 HG2 0.00 -0.02 0.01 -0.04 1.67 1.62 1awyA1 ARG 13 HG3 0.00 -0.01 0.04 -0.04 1.67 1.66 1awyA1 ARG 13 HD2 0.00 0.14 0.05 -0.04 3.22 3.37 1awyA1 ARG 13 HD3 0.00 -0.05 0.01 -0.04 3.22 3.14 1awyA1 LYS 15 H 0.00 0.33 -0.12 -0.55 8.42 8.08 1awyA1 LYS 15 HA 0.00 -0.08 0.31 -0.75 4.32 3.80 1awyA1 LYS 15 HB2 0.00 0.19 -0.05 -0.04 1.87 1.98 1awyA1 LYS 15 HB3 0.00 -0.10 0.02 -0.04 1.79 1.66 1awyA1 LYS 15 HG2 0.00 0.19 0.25 -0.04 1.46 1.86 1awyA1 LYS 15 HG3 0.00 -0.10 0.07 -0.04 1.46 1.38 1awyA1 LYS 15 HD2 0.00 -0.08 0.03 -0.04 1.69 1.60 1awyA1 LYS 15 HD3 0.00 -0.04 0.08 -0.04 1.68 1.68 1awyA1 LYS 15 HE2 0.00 0.01 0.15 -0.04 2.99 3.11 1awyA1 LYS 15 HE3 0.00 0.18 0.12 -0.04 2.99 3.24 1awyA1 SER 16 H 0.00 0.28 0.16 -0.55 8.46 8.35 1awyA1 SER 16 HA 0.00 -0.01 0.50 -0.75 4.49 4.23 1awyA1 SER 16 HB2 0.00 -0.18 0.16 -0.04 3.95 3.89 1awyA1 SER 16 HB3 0.00 0.06 0.21 -0.04 3.93 4.15 1awyA1 ASN 17 H 0.00 0.07 0.10 -0.55 8.53 8.15 1awyA1 ASN 17 HA 0.00 0.26 0.65 -0.75 4.76 4.92 1awyA1 ASN 17 HB2 0.00 -0.01 0.08 -0.04 2.88 2.91 1awyA1 ASN 17 HB3 0.00 0.04 0.05 -0.04 2.79 2.85 1awyA1 ASN 17 HD21 0.00 0.08 -0.01 -0.04 7.03 7.05 1awyA1 ASN 17 HD22 0.00 -0.01 0.04 -0.04 7.74 7.73