============================================================================= 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 ============================================================================= 1uybA5 ASN 1 HA 0.00 -0.06 0.16 -0.75 4.76 4.10 1uybA5 ASN 1 HB2 0.00 0.03 -0.01 -0.04 2.88 2.85 1uybA5 ASN 1 HB3 0.00 -0.13 0.03 -0.04 2.79 2.65 1uybA5 ASN 1 HD21 0.00 0.02 0.01 -0.04 7.03 7.02 1uybA5 ASN 1 HD22 0.00 -0.06 0.01 -0.04 7.74 7.65 1uybA5 ASP 2 H 0.00 0.03 -0.00 -0.55 8.40 7.88 1uybA5 ASP 2 HA 0.00 0.12 0.45 -0.75 4.63 4.45 1uybA5 ASP 2 HB2 0.00 0.26 -0.23 -0.04 2.71 2.69 1uybA5 ASP 2 HB3 0.00 -0.06 -0.01 -0.04 2.70 2.59 1uybA5 ASP 3 H 0.00 0.17 0.12 -0.55 8.40 8.14 1uybA5 ASP 3 HA 0.00 0.27 0.84 -0.75 4.63 4.99 1uybA5 ASP 3 HB2 0.00 0.01 -0.14 -0.04 2.71 2.54 1uybA5 ASP 3 HB3 0.00 -0.09 0.02 -0.04 2.70 2.58 1uybA5 CYS 4 H 0.00 0.20 0.09 -0.55 8.50 8.24 1uybA5 CYS 4 HA 0.00 0.28 0.82 -0.75 4.58 4.93 1uybA5 CYS 4 HB2 0.00 -0.09 0.19 -0.04 2.97 3.03 1uybA5 CYS 4 HB3 0.00 0.13 -0.02 -0.04 2.97 3.04 1uybA5 GLU 5 H 0.00 0.13 -0.26 -0.55 8.60 7.93 1uybA5 GLU 5 HA 0.00 0.15 0.67 -0.75 4.29 4.36 1uybA5 GLU 5 HB2 0.00 -0.03 0.06 -0.04 2.09 2.07 1uybA5 GLU 5 HB3 0.00 0.02 0.03 -0.04 1.99 1.99 1uybA5 GLU 5 HG2 0.00 0.04 0.16 -0.04 2.34 2.49 1uybA5 GLU 5 HG3 0.00 0.02 0.14 -0.04 2.34 2.46 1uybA5 LEU 6 H 0.00 0.02 -0.74 -0.55 8.37 7.11 1uybA5 LEU 6 HA 0.00 0.21 0.72 -0.75 4.35 4.53 1uybA5 LEU 6 HB2 0.00 -0.11 -0.10 -0.04 1.64 1.39 1uybA5 LEU 6 HB3 0.00 0.04 0.18 -0.04 1.64 1.82 1uybA5 LEU 6 HG 0.00 0.15 0.07 -0.04 1.64 1.83 1uybA5 LEU 6 HD13 0.00 -0.04 -0.16 -0.04 0.93 0.69 1uybA5 LEU 6 HD23 0.00 0.00 0.01 -0.04 0.89 0.86 1uybA5 CYS 7 H 0.00 0.21 -0.12 -0.55 8.50 8.04 1uybA5 CYS 7 HA 0.00 0.28 0.68 -0.75 4.58 4.79 1uybA5 CYS 7 HB2 0.00 -0.15 0.14 -0.04 2.97 2.92 1uybA5 CYS 7 HB3 0.00 0.05 -0.26 -0.04 2.97 2.72 1uybA5 VAL 8 H 0.00 0.06 0.20 -0.55 8.24 7.95 1uybA5 VAL 8 HA 0.00 0.15 0.61 -0.75 4.13 4.14 1uybA5 VAL 8 HB 0.00 0.34 0.30 -0.04 2.12 2.72 1uybA5 VAL 8 HG13 0.00 -0.00 0.18 -0.04 0.97 1.11 1uybA5 VAL 8 HG23 0.00 -0.01 0.08 -0.04 0.95 0.97 1uybA5 ASN 9 H 0.00 0.10 -0.71 -0.55 8.53 7.38 1uybA5 ASN 9 HA 0.00 0.09 0.29 -0.75 4.76 4.38 1uybA5 ASN 9 HB2 0.00 -0.12 0.03 -0.04 2.88 2.75 1uybA5 ASN 9 HB3 0.00 0.33 0.24 -0.04 2.79 3.33 1uybA5 ASN 9 HD21 0.00 -0.29 -0.32 -0.04 7.03 6.37 1uybA5 ASN 9 HD22 0.00 -0.21 -0.76 -0.04 7.74 6.73 1uybA5 VAL 10 H 0.00 0.21 0.02 -0.55 8.24 7.92 1uybA5 VAL 10 HA 0.00 0.29 0.92 -0.75 4.13 4.59 1uybA5 VAL 10 HB 0.00 0.02 0.16 -0.04 2.12 2.26 1uybA5 VAL 10 HG13 0.00 -0.00 0.10 -0.04 0.97 1.03 1uybA5 VAL 10 HG23 0.00 -0.01 -0.23 -0.04 0.95 0.67 1uybA5 ALA 11 H 0.00 0.12 -0.26 -0.55 8.40 7.71 1uybA5 ALA 11 HA 0.00 0.22 0.69 -0.75 4.34 4.50 1uybA5 ALA 11 HB3 0.00 0.04 -0.03 -0.04 1.41 1.38 1uybA5 CYS 12 H 0.00 0.15 -0.04 -0.55 8.50 8.06 1uybA5 CYS 12 HA 0.00 -0.01 0.28 -0.75 4.58 4.10 1uybA5 CYS 12 HB2 0.00 0.09 -0.57 -0.04 2.97 2.45 1uybA5 CYS 12 HB3 0.00 0.04 0.20 -0.04 2.97 3.16 1uybA5 THR 13 H 0.00 -0.03 -0.60 -0.55 8.28 7.10 1uybA5 THR 13 HA 0.00 0.10 0.68 -0.75 4.39 4.42 1uybA5 THR 13 HB 0.00 -0.02 -0.03 -0.04 4.32 4.23 1uybA5 THR 13 HG23 0.00 0.05 -0.13 -0.04 1.22 1.11 1uybA5 GLY 14 H 0.00 0.15 0.03 -0.55 8.43 8.07 1uybA5 GLY 14 HA2 0.00 0.04 0.24 -0.51 4.01 3.79 1uybA5 GLY 14 HA3 0.00 0.22 0.66 -0.51 4.01 4.38 1uybA5 CYS 15 H 0.00 0.07 -0.09 -0.55 8.50 7.93 1uybA5 CYS 15 HA 0.00 -0.09 0.74 -0.75 4.58 4.47 1uybA5 CYS 15 HB2 0.00 0.01 0.11 -0.04 2.97 3.05 1uybA5 CYS 15 HB3 0.00 0.11 0.06 -0.04 2.97 3.09 1uybA5 LEU 16 H 0.00 0.22 0.00 -0.55 8.37 8.05 1uybA5 LEU 16 HA 0.00 0.13 0.26 -0.75 4.35 3.99 1uybA5 LEU 16 HB2 0.00 0.02 0.08 -0.04 1.64 1.70 1uybA5 LEU 16 HB3 0.00 0.04 0.06 -0.04 1.64 1.70 1uybA5 LEU 16 HG 0.00 0.03 0.02 -0.04 1.64 1.65 1uybA5 LEU 16 HD13 0.00 0.00 -0.11 -0.04 0.93 0.78 1uybA5 LEU 16 HD23 0.00 0.01 0.00 -0.04 0.89 0.86