============================================================================= 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 ============================================================================= 1uybA4 ASN 1 HA 0.00 -0.08 0.16 -0.75 4.76 4.08 1uybA4 ASN 1 HB2 0.00 -0.09 0.08 -0.04 2.88 2.82 1uybA4 ASN 1 HB3 0.00 0.01 0.05 -0.04 2.79 2.80 1uybA4 ASN 1 HD21 0.00 -0.02 0.00 -0.04 7.03 6.97 1uybA4 ASN 1 HD22 0.00 0.02 -0.03 -0.04 7.74 7.69 1uybA4 ASP 2 H 0.00 0.08 0.08 -0.55 8.40 8.01 1uybA4 ASP 2 HA 0.00 -0.04 0.32 -0.75 4.63 4.15 1uybA4 ASP 2 HB2 0.00 -0.04 -0.40 -0.04 2.71 2.23 1uybA4 ASP 2 HB3 0.00 0.07 0.13 -0.04 2.70 2.86 1uybA4 ASP 3 H 0.00 -0.08 -0.59 -0.55 8.40 7.18 1uybA4 ASP 3 HA 0.00 -0.01 0.23 -0.75 4.63 4.10 1uybA4 ASP 3 HB2 0.00 0.25 -0.15 -0.04 2.71 2.77 1uybA4 ASP 3 HB3 0.00 -0.09 0.07 -0.04 2.70 2.63 1uybA4 CYS 4 H 0.00 0.09 0.05 -0.55 8.50 8.10 1uybA4 CYS 4 HA 0.00 0.17 0.42 -0.75 4.58 4.42 1uybA4 CYS 4 HB2 0.00 -0.11 0.13 -0.04 2.97 2.94 1uybA4 CYS 4 HB3 0.00 0.06 0.09 -0.04 2.97 3.08 1uybA4 GLU 5 H 0.00 0.83 -0.59 -0.55 8.60 8.29 1uybA4 GLU 5 HA 0.00 0.09 0.69 -0.75 4.29 4.32 1uybA4 GLU 5 HB2 0.00 -0.05 -0.01 -0.04 2.09 2.00 1uybA4 GLU 5 HB3 0.00 0.12 0.08 -0.04 1.99 2.14 1uybA4 GLU 5 HG2 0.00 -0.01 0.17 -0.04 2.34 2.46 1uybA4 GLU 5 HG3 0.00 -0.02 0.10 -0.04 2.34 2.38 1uybA4 LEU 6 H 0.00 0.03 -0.54 -0.55 8.37 7.32 1uybA4 LEU 6 HA 0.00 0.11 0.51 -0.75 4.35 4.21 1uybA4 LEU 6 HB2 0.00 0.01 -0.29 -0.04 1.64 1.32 1uybA4 LEU 6 HB3 0.00 -0.03 0.18 -0.04 1.64 1.75 1uybA4 LEU 6 HG 0.00 0.31 0.19 -0.04 1.64 2.10 1uybA4 LEU 6 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 1uybA4 LEU 6 HD23 0.00 -0.02 0.05 -0.04 0.89 0.87 1uybA4 CYS 7 H 0.00 0.23 0.03 -0.55 8.50 8.21 1uybA4 CYS 7 HA 0.00 0.24 0.70 -0.75 4.58 4.77 1uybA4 CYS 7 HB2 0.00 -0.27 0.08 -0.04 2.97 2.74 1uybA4 CYS 7 HB3 0.00 0.14 -0.26 -0.04 2.97 2.81 1uybA4 VAL 8 H 0.00 -0.01 0.15 -0.55 8.24 7.83 1uybA4 VAL 8 HA 0.00 0.15 0.64 -0.75 4.13 4.17 1uybA4 VAL 8 HB 0.00 0.08 0.35 -0.04 2.12 2.51 1uybA4 VAL 8 HG13 0.00 0.00 0.14 -0.04 0.97 1.07 1uybA4 VAL 8 HG23 0.00 -0.01 0.03 -0.04 0.95 0.94 1uybA4 ASN 9 H 0.00 0.46 -0.41 -0.55 8.53 8.04 1uybA4 ASN 9 HA 0.00 0.08 0.35 -0.75 4.76 4.44 1uybA4 ASN 9 HB2 0.00 0.19 -1.02 -0.04 2.88 2.01 1uybA4 ASN 9 HB3 0.00 -0.33 -0.28 -0.04 2.79 2.14 1uybA4 ASN 9 HD21 0.00 0.26 0.28 -0.04 7.03 7.53 1uybA4 ASN 9 HD22 0.00 -0.13 0.17 -0.04 7.74 7.74 1uybA4 VAL 10 H 0.00 0.19 0.08 -0.55 8.24 7.96 1uybA4 VAL 10 HA 0.00 0.26 0.82 -0.75 4.13 4.45 1uybA4 VAL 10 HB 0.00 0.03 -0.17 -0.04 2.12 1.93 1uybA4 VAL 10 HG13 0.00 -0.00 -0.01 -0.04 0.97 0.91 1uybA4 VAL 10 HG23 0.00 0.01 0.13 -0.04 0.95 1.05 1uybA4 ALA 11 H 0.00 0.02 -0.02 -0.55 8.40 7.85 1uybA4 ALA 11 HA 0.00 0.24 0.69 -0.75 4.34 4.52 1uybA4 ALA 11 HB3 0.00 0.01 0.01 -0.04 1.41 1.38 1uybA4 CYS 12 H 0.00 0.15 -0.04 -0.55 8.50 8.07 1uybA4 CYS 12 HA 0.00 -0.00 0.28 -0.75 4.58 4.10 1uybA4 CYS 12 HB2 0.00 0.05 -0.70 -0.04 2.97 2.28 1uybA4 CYS 12 HB3 0.00 0.04 0.21 -0.04 2.97 3.18 1uybA4 THR 13 H 0.00 -0.06 -0.55 -0.55 8.28 7.12 1uybA4 THR 13 HA 0.00 0.13 0.76 -0.75 4.39 4.52 1uybA4 THR 13 HB 0.00 -0.00 -0.01 -0.04 4.32 4.27 1uybA4 THR 13 HG23 0.00 0.03 -0.03 -0.04 1.22 1.18 1uybA4 GLY 14 H 0.00 0.14 0.03 -0.55 8.43 8.05 1uybA4 GLY 14 HA2 0.00 0.03 0.25 -0.51 4.01 3.79 1uybA4 GLY 14 HA3 0.00 0.23 0.76 -0.51 4.01 4.49 1uybA4 CYS 15 H 0.00 0.06 -0.08 -0.55 8.50 7.93 1uybA4 CYS 15 HA 0.00 -0.00 0.67 -0.75 4.58 4.49 1uybA4 CYS 15 HB2 0.00 0.02 0.06 -0.04 2.97 3.02 1uybA4 CYS 15 HB3 0.00 0.10 -0.00 -0.04 2.97 3.02 1uybA4 LEU 16 H 0.00 0.25 -0.01 -0.55 8.37 8.07 1uybA4 LEU 16 HA 0.00 0.23 0.57 -0.75 4.35 4.40 1uybA4 LEU 16 HB2 0.00 0.03 0.07 -0.04 1.64 1.70 1uybA4 LEU 16 HB3 0.00 0.05 0.04 -0.04 1.64 1.68 1uybA4 LEU 16 HG 0.00 -0.12 -0.51 -0.04 1.64 0.96 1uybA4 LEU 16 HD13 0.00 0.04 -0.04 -0.04 0.93 0.88 1uybA4 LEU 16 HD23 0.00 0.01 -0.06 -0.04 0.89 0.80