============================================================================= 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 ============================================================================= 1uybA9 ASN 1 HA 0.00 -0.01 0.13 -0.75 4.76 4.12 1uybA9 ASN 1 HB2 0.00 0.03 0.05 -0.04 2.88 2.91 1uybA9 ASN 1 HB3 0.00 -0.07 0.00 -0.04 2.79 2.69 1uybA9 ASN 1 HD21 0.00 0.02 0.01 -0.04 7.03 7.02 1uybA9 ASN 1 HD22 0.00 0.02 0.00 -0.04 7.74 7.72 1uybA9 ASP 2 H 0.00 0.05 -0.03 -0.55 8.40 7.87 1uybA9 ASP 2 HA 0.00 0.09 0.49 -0.75 4.63 4.45 1uybA9 ASP 2 HB2 0.00 0.01 0.19 -0.04 2.71 2.87 1uybA9 ASP 2 HB3 0.00 0.18 -0.03 -0.04 2.70 2.81 1uybA9 ASP 3 H 0.00 0.09 0.05 -0.55 8.40 7.99 1uybA9 ASP 3 HA 0.00 0.08 0.33 -0.75 4.63 4.28 1uybA9 ASP 3 HB2 0.00 0.04 0.15 -0.04 2.71 2.86 1uybA9 ASP 3 HB3 0.00 -0.03 0.04 -0.04 2.70 2.67 1uybA9 CYS 4 H 0.00 0.07 0.10 -0.55 8.50 8.12 1uybA9 CYS 4 HA 0.00 0.14 0.41 -0.75 4.58 4.38 1uybA9 CYS 4 HB2 0.00 -0.13 0.21 -0.04 2.97 3.01 1uybA9 CYS 4 HB3 0.00 0.30 -0.03 -0.04 2.97 3.20 1uybA9 GLU 5 H 0.00 0.14 0.08 -0.55 8.60 8.27 1uybA9 GLU 5 HA 0.00 0.18 0.66 -0.75 4.29 4.38 1uybA9 GLU 5 HB2 0.00 -0.10 0.14 -0.04 2.09 2.08 1uybA9 GLU 5 HB3 0.00 0.06 0.10 -0.04 1.99 2.11 1uybA9 GLU 5 HG2 0.00 0.04 0.14 -0.04 2.34 2.48 1uybA9 GLU 5 HG3 0.00 0.02 0.06 -0.04 2.34 2.38 1uybA9 LEU 6 H 0.00 0.02 -0.70 -0.55 8.37 7.14 1uybA9 LEU 6 HA 0.00 0.23 0.75 -0.75 4.35 4.57 1uybA9 LEU 6 HB2 0.00 -0.05 0.00 -0.04 1.64 1.55 1uybA9 LEU 6 HB3 0.00 0.03 0.15 -0.04 1.64 1.78 1uybA9 LEU 6 HG 0.00 0.17 -0.82 -0.04 1.64 0.95 1uybA9 LEU 6 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.77 1uybA9 LEU 6 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 1uybA9 CYS 7 H 0.00 0.23 -0.11 -0.55 8.50 8.07 1uybA9 CYS 7 HA 0.00 0.19 0.84 -0.75 4.58 4.86 1uybA9 CYS 7 HB2 0.00 -0.46 0.22 -0.04 2.97 2.68 1uybA9 CYS 7 HB3 0.00 0.05 -0.16 -0.04 2.97 2.82 1uybA9 VAL 8 H 0.00 -0.25 0.15 -0.55 8.24 7.59 1uybA9 VAL 8 HA 0.00 0.11 0.37 -0.75 4.13 3.85 1uybA9 VAL 8 HB 0.00 0.04 0.23 -0.04 2.12 2.35 1uybA9 VAL 8 HG13 0.00 0.06 0.09 -0.04 0.97 1.08 1uybA9 VAL 8 HG23 0.00 -0.04 -0.03 -0.04 0.95 0.84 1uybA9 ASN 9 H 0.00 0.10 0.09 -0.55 8.53 8.18 1uybA9 ASN 9 HA 0.00 0.05 0.31 -0.75 4.76 4.37 1uybA9 ASN 9 HB2 0.00 0.01 -0.01 -0.04 2.88 2.84 1uybA9 ASN 9 HB3 0.00 0.06 0.11 -0.04 2.79 2.92 1uybA9 ASN 9 HD21 0.00 -0.02 -0.19 -0.04 7.03 6.78 1uybA9 ASN 9 HD22 0.00 0.20 -0.32 -0.04 7.74 7.58 1uybA9 VAL 10 H 0.00 0.13 0.08 -0.55 8.24 7.90 1uybA9 VAL 10 HA 0.00 0.19 0.66 -0.75 4.13 4.23 1uybA9 VAL 10 HB 0.00 -0.01 0.22 -0.04 2.12 2.29 1uybA9 VAL 10 HG13 0.00 0.01 0.09 -0.04 0.97 1.02 1uybA9 VAL 10 HG23 0.00 0.04 0.01 -0.04 0.95 0.96 1uybA9 ALA 11 H 0.00 0.27 -0.44 -0.55 8.40 7.69 1uybA9 ALA 11 HA 0.00 0.22 0.68 -0.75 4.34 4.49 1uybA9 ALA 11 HB3 0.00 -0.00 -0.10 -0.04 1.41 1.27 1uybA9 CYS 12 H 0.00 0.16 0.01 -0.55 8.50 8.12 1uybA9 CYS 12 HA 0.00 -0.00 0.28 -0.75 4.58 4.11 1uybA9 CYS 12 HB2 0.00 0.14 -0.25 -0.04 2.97 2.82 1uybA9 CYS 12 HB3 0.00 0.03 0.13 -0.04 2.97 3.09 1uybA9 THR 13 H 0.00 -0.04 -0.86 -0.55 8.28 6.83 1uybA9 THR 13 HA 0.00 0.14 0.84 -0.75 4.39 4.62 1uybA9 THR 13 HB 0.00 -0.04 0.00 -0.04 4.32 4.25 1uybA9 THR 13 HG23 0.00 0.03 -0.04 -0.04 1.22 1.17 1uybA9 GLY 14 H 0.00 0.19 0.05 -0.55 8.43 8.12 1uybA9 GLY 14 HA2 0.00 0.06 0.33 -0.51 4.01 3.88 1uybA9 GLY 14 HA3 0.00 0.11 0.56 -0.51 4.01 4.18 1uybA9 CYS 15 H 0.00 0.00 -0.20 -0.55 8.50 7.75 1uybA9 CYS 15 HA 0.00 0.11 0.60 -0.75 4.58 4.54 1uybA9 CYS 15 HB2 0.00 -0.02 -0.12 -0.04 2.97 2.79 1uybA9 CYS 15 HB3 0.00 0.02 0.10 -0.04 2.97 3.04 1uybA9 LEU 16 H 0.00 -0.09 0.11 -0.55 8.37 7.84 1uybA9 LEU 16 HA 0.00 0.15 0.25 -0.75 4.35 3.99 1uybA9 LEU 16 HB2 0.00 0.05 -0.69 -0.04 1.64 0.96 1uybA9 LEU 16 HB3 0.00 0.00 -0.01 -0.04 1.64 1.60 1uybA9 LEU 16 HG 0.00 -0.02 0.01 -0.04 1.64 1.59 1uybA9 LEU 16 HD13 0.00 -0.01 0.05 -0.04 0.93 0.93 1uybA9 LEU 16 HD23 0.00 0.00 0.10 -0.04 0.89 0.95