============================================================================= 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 ============================================================================= 1uyaA9 ASN 1 HA 0.00 -0.08 0.20 -0.75 4.76 4.13 1uyaA9 ASN 1 HB2 0.00 -0.02 -0.01 -0.04 2.88 2.81 1uyaA9 ASN 1 HB3 0.00 0.01 0.04 -0.04 2.79 2.79 1uyaA9 ASN 1 HD21 0.00 0.00 -0.09 -0.04 7.03 6.90 1uyaA9 ASN 1 HD22 0.00 -0.01 -0.16 -0.04 7.74 7.53 1uyaA9 ASP 2 H 0.00 0.09 0.07 -0.55 8.40 8.02 1uyaA9 ASP 2 HA 0.00 -0.01 0.30 -0.75 4.63 4.16 1uyaA9 ASP 2 HB2 0.00 0.15 -0.47 -0.04 2.71 2.35 1uyaA9 ASP 2 HB3 0.00 -0.04 0.17 -0.04 2.70 2.78 1uyaA9 ASP 3 H 0.00 -0.03 -0.41 -0.55 8.40 7.42 1uyaA9 ASP 3 HA 0.00 0.09 0.40 -0.75 4.63 4.36 1uyaA9 ASP 3 HB2 0.00 -0.08 0.02 -0.04 2.71 2.61 1uyaA9 ASP 3 HB3 0.00 0.04 -0.04 -0.04 2.70 2.66 1uyaA9 CYS 4 H 0.00 0.20 0.16 -0.55 8.50 8.31 1uyaA9 CYS 4 HA 0.00 -0.08 0.32 -0.75 4.58 4.07 1uyaA9 CYS 4 HB2 0.00 -0.14 -0.06 -0.04 2.97 2.73 1uyaA9 CYS 4 HB3 0.00 0.26 0.04 -0.04 2.97 3.23 1uyaA9 GLU 5 H 0.00 0.01 0.17 -0.55 8.60 8.24 1uyaA9 GLU 5 HA 0.00 0.20 0.63 -0.75 4.29 4.36 1uyaA9 GLU 5 HB2 0.00 0.05 0.15 -0.04 2.09 2.25 1uyaA9 GLU 5 HB3 0.00 -0.09 0.15 -0.04 1.99 2.00 1uyaA9 GLU 5 HG2 0.00 -0.01 0.01 -0.04 2.34 2.30 1uyaA9 GLU 5 HG3 0.00 0.01 -0.02 -0.04 2.34 2.28 1uyaA9 LEU 6 H 0.00 0.03 0.05 -0.55 8.37 7.90 1uyaA9 LEU 6 HA 0.00 0.28 0.77 -0.75 4.35 4.65 1uyaA9 LEU 6 HB2 0.00 -0.05 0.10 -0.04 1.64 1.64 1uyaA9 LEU 6 HB3 0.00 0.07 0.15 -0.04 1.64 1.82 1uyaA9 LEU 6 HG 0.00 -0.03 -0.39 -0.04 1.64 1.18 1uyaA9 LEU 6 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.88 1uyaA9 LEU 6 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 1uyaA9 CYS 7 H 0.00 0.20 -0.59 -0.55 8.50 7.56 1uyaA9 CYS 7 HA 0.00 -0.03 0.16 -0.75 4.58 3.95 1uyaA9 CYS 7 HB2 0.00 0.00 -0.67 -0.04 2.97 2.26 1uyaA9 CYS 7 HB3 0.00 0.08 0.18 -0.04 2.97 3.18 1uyaA9 VAL 8 H 0.00 -0.16 -0.37 -0.55 8.24 7.17 1uyaA9 VAL 8 HA 0.00 0.12 0.31 -0.75 4.13 3.81 1uyaA9 VAL 8 HB 0.00 -0.14 0.10 -0.04 2.12 2.04 1uyaA9 VAL 8 HG13 0.00 0.02 -0.06 -0.04 0.97 0.89 1uyaA9 VAL 8 HG23 0.00 -0.02 0.02 -0.04 0.95 0.91 1uyaA9 ASN 9 H 0.00 -0.10 -0.18 -0.55 8.53 7.70 1uyaA9 ASN 9 HA 0.00 0.32 0.85 -0.75 4.76 5.17 1uyaA9 ASN 9 HB2 0.00 -0.08 0.09 -0.04 2.88 2.84 1uyaA9 ASN 9 HB3 0.00 0.05 0.14 -0.04 2.79 2.94 1uyaA9 ASN 9 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.96 1uyaA9 ASN 9 HD22 0.00 0.05 -0.05 -0.04 7.74 7.70 1uyaA9 VAL 10 H 0.00 0.17 0.07 -0.55 8.24 7.94 1uyaA9 VAL 10 HA 0.00 0.24 0.72 -0.75 4.13 4.33 1uyaA9 VAL 10 HB 0.00 -0.00 0.12 -0.04 2.12 2.20 1uyaA9 VAL 10 HG13 0.00 0.01 0.13 -0.04 0.97 1.07 1uyaA9 VAL 10 HG23 0.00 0.00 -0.07 -0.04 0.95 0.85 1uyaA9 ALA 11 H 0.00 0.06 -0.59 -0.55 8.40 7.33 1uyaA9 ALA 11 HA 0.00 0.21 0.61 -0.75 4.34 4.40 1uyaA9 ALA 11 HB3 0.00 -0.01 0.11 -0.04 1.41 1.47 1uyaA9 CYS 12 H 0.00 0.25 -0.66 -0.55 8.50 7.54 1uyaA9 CYS 12 HA 0.00 0.19 0.82 -0.75 4.58 4.83 1uyaA9 CYS 12 HB2 0.00 -0.05 -0.19 -0.04 2.97 2.69 1uyaA9 CYS 12 HB3 0.00 -0.09 -0.15 -0.04 2.97 2.69 1uyaA9 THR 13 H 0.00 0.22 0.04 -0.55 8.28 8.00 1uyaA9 THR 13 HA 0.00 0.18 0.64 -0.75 4.39 4.45 1uyaA9 THR 13 HB 0.00 0.03 0.04 -0.04 4.32 4.35 1uyaA9 THR 13 HG23 0.00 0.01 -0.02 -0.04 1.22 1.17 1uyaA9 GLY 14 H 0.00 0.13 -0.75 -0.55 8.43 7.27 1uyaA9 GLY 14 HA2 0.00 0.14 0.61 -0.51 4.01 4.25 1uyaA9 GLY 14 HA3 0.00 0.06 0.28 -0.51 4.01 3.84 1uyaA9 CYS 15 H 0.00 0.20 -0.11 -0.55 8.50 8.03 1uyaA9 CYS 15 HA 0.00 0.24 0.79 -0.75 4.58 4.85 1uyaA9 CYS 15 HB2 0.00 -0.14 -0.14 -0.04 2.97 2.65 1uyaA9 CYS 15 HB3 0.00 0.06 0.12 -0.04 2.97 3.11 1uyaA9 LEU 16 H 0.00 0.07 -0.21 -0.55 8.37 7.68 1uyaA9 LEU 16 HA 0.00 0.19 0.39 -0.75 4.35 4.18 1uyaA9 LEU 16 HB2 0.00 0.02 0.02 -0.04 1.64 1.64 1uyaA9 LEU 16 HB3 0.00 0.16 -0.17 -0.04 1.64 1.59 1uyaA9 LEU 16 HG 0.00 -0.08 -0.08 -0.04 1.64 1.45 1uyaA9 LEU 16 HD13 0.00 0.02 -0.03 -0.04 0.93 0.88 1uyaA9 LEU 16 HD23 0.00 -0.01 -0.19 -0.04 0.89 0.65