============================================================================= 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 ============================================================================= 1uybA10 ASN 1 HA 0.00 -0.02 0.15 -0.75 4.76 4.14 1uybA10 ASN 1 HB2 0.00 -0.01 0.04 -0.04 2.88 2.87 1uybA10 ASN 1 HB3 0.00 0.02 0.06 -0.04 2.79 2.83 1uybA10 ASN 1 HD21 0.00 0.01 0.09 -0.04 7.03 7.09 1uybA10 ASN 1 HD22 0.00 0.00 0.04 -0.04 7.74 7.74 1uybA10 ASP 2 H 0.00 0.20 0.05 -0.55 8.40 8.11 1uybA10 ASP 2 HA 0.00 0.15 0.63 -0.75 4.63 4.65 1uybA10 ASP 2 HB2 0.00 0.06 -0.31 -0.04 2.71 2.42 1uybA10 ASP 2 HB3 0.00 -0.03 0.05 -0.04 2.70 2.68 1uybA10 ASP 3 H 0.00 0.16 0.10 -0.55 8.40 8.11 1uybA10 ASP 3 HA 0.00 0.24 0.91 -0.75 4.63 5.02 1uybA10 ASP 3 HB2 0.00 0.01 0.04 -0.04 2.71 2.72 1uybA10 ASP 3 HB3 0.00 -0.05 0.11 -0.04 2.70 2.72 1uybA10 CYS 4 H 0.00 0.20 0.07 -0.55 8.50 8.22 1uybA10 CYS 4 HA 0.00 0.20 0.78 -0.75 4.58 4.81 1uybA10 CYS 4 HB2 0.00 -0.15 0.24 -0.04 2.97 3.02 1uybA10 CYS 4 HB3 0.00 0.17 -0.15 -0.04 2.97 2.95 1uybA10 GLU 5 H 0.00 0.21 -0.03 -0.55 8.60 8.23 1uybA10 GLU 5 HA 0.00 0.17 0.67 -0.75 4.29 4.38 1uybA10 GLU 5 HB2 0.00 0.03 0.06 -0.04 2.09 2.15 1uybA10 GLU 5 HB3 0.00 0.07 0.18 -0.04 1.99 2.21 1uybA10 GLU 5 HG2 0.00 -0.15 0.04 -0.04 2.34 2.19 1uybA10 GLU 5 HG3 0.00 0.08 0.03 -0.04 2.34 2.41 1uybA10 LEU 6 H 0.00 -0.05 -0.57 -0.55 8.37 7.20 1uybA10 LEU 6 HA 0.00 0.27 0.82 -0.75 4.35 4.69 1uybA10 LEU 6 HB2 0.00 -0.02 -0.07 -0.04 1.64 1.51 1uybA10 LEU 6 HB3 0.00 0.05 0.09 -0.04 1.64 1.74 1uybA10 LEU 6 HG 0.00 0.16 -0.74 -0.04 1.64 1.02 1uybA10 LEU 6 HD13 0.00 -0.03 -0.13 -0.04 0.93 0.73 1uybA10 LEU 6 HD23 0.00 0.02 -0.06 -0.04 0.89 0.81 1uybA10 CYS 7 H 0.00 0.05 -0.16 -0.55 8.50 7.84 1uybA10 CYS 7 HA 0.00 0.03 0.28 -0.75 4.58 4.13 1uybA10 CYS 7 HB2 0.00 0.18 0.09 -0.04 2.97 3.20 1uybA10 CYS 7 HB3 0.00 -0.13 -0.16 -0.04 2.97 2.64 1uybA10 VAL 8 H 0.00 0.53 0.05 -0.55 8.24 8.27 1uybA10 VAL 8 HA 0.00 0.18 0.61 -0.75 4.13 4.16 1uybA10 VAL 8 HB 0.00 0.07 0.27 -0.04 2.12 2.41 1uybA10 VAL 8 HG13 0.00 -0.01 0.16 -0.04 0.97 1.08 1uybA10 VAL 8 HG23 0.00 -0.05 0.15 -0.04 0.95 1.00 1uybA10 ASN 9 H 0.00 0.12 -0.89 -0.55 8.53 7.21 1uybA10 ASN 9 HA 0.00 0.18 0.35 -0.75 4.76 4.53 1uybA10 ASN 9 HB2 0.00 0.00 0.11 -0.04 2.88 2.95 1uybA10 ASN 9 HB3 0.00 0.28 -0.39 -0.04 2.79 2.64 1uybA10 ASN 9 HD21 0.00 0.02 -0.34 -0.04 7.03 6.66 1uybA10 ASN 9 HD22 0.00 -0.33 -0.21 -0.04 7.74 7.15 1uybA10 VAL 10 H 0.00 0.19 0.01 -0.55 8.24 7.89 1uybA10 VAL 10 HA 0.00 0.23 0.82 -0.75 4.13 4.42 1uybA10 VAL 10 HB 0.00 0.01 0.08 -0.04 2.12 2.16 1uybA10 VAL 10 HG13 0.00 0.01 0.12 -0.04 0.97 1.06 1uybA10 VAL 10 HG23 0.00 0.08 -0.21 -0.04 0.95 0.77 1uybA10 ALA 11 H 0.00 -0.02 -0.09 -0.55 8.40 7.73 1uybA10 ALA 11 HA 0.00 0.27 0.64 -0.75 4.34 4.50 1uybA10 ALA 11 HB3 0.00 0.03 -0.05 -0.04 1.41 1.35 1uybA10 CYS 12 H 0.00 0.12 0.01 -0.55 8.50 8.08 1uybA10 CYS 12 HA 0.00 -0.02 0.34 -0.75 4.58 4.15 1uybA10 CYS 12 HB2 0.00 0.19 -0.24 -0.04 2.97 2.88 1uybA10 CYS 12 HB3 0.00 0.02 0.16 -0.04 2.97 3.10 1uybA10 THR 13 H 0.00 -0.15 -0.85 -0.55 8.28 6.73 1uybA10 THR 13 HA 0.00 0.25 0.85 -0.75 4.39 4.73 1uybA10 THR 13 HB 0.00 -0.10 -0.04 -0.04 4.32 4.14 1uybA10 THR 13 HG23 0.00 0.00 0.11 -0.04 1.22 1.29 1uybA10 GLY 14 H 0.00 -0.02 -0.28 -0.55 8.43 7.58 1uybA10 GLY 14 HA2 0.00 0.31 0.56 -0.51 4.01 4.37 1uybA10 GLY 14 HA3 0.00 0.03 0.23 -0.51 4.01 3.76 1uybA10 CYS 15 H 0.00 0.25 -0.16 -0.55 8.50 8.04 1uybA10 CYS 15 HA 0.00 0.02 0.67 -0.75 4.58 4.52 1uybA10 CYS 15 HB2 0.00 0.07 0.12 -0.04 2.97 3.12 1uybA10 CYS 15 HB3 0.00 0.09 0.06 -0.04 2.97 3.08 1uybA10 LEU 16 H 0.00 0.24 0.03 -0.55 8.37 8.10 1uybA10 LEU 16 HA 0.00 0.06 0.16 -0.75 4.35 3.81 1uybA10 LEU 16 HB2 0.00 0.01 -0.67 -0.04 1.64 0.95 1uybA10 LEU 16 HB3 0.00 0.03 0.05 -0.04 1.64 1.69 1uybA10 LEU 16 HG 0.00 0.01 0.02 -0.04 1.64 1.63 1uybA10 LEU 16 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.80 1uybA10 LEU 16 HD23 0.00 0.01 -0.03 -0.04 0.89 0.82