============================================================================= 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 ============================================================================= 1uyaA7 ASN 1 HA 0.00 -0.01 0.15 -0.75 4.76 4.15 1uyaA7 ASN 1 HB2 0.00 0.03 0.02 -0.04 2.88 2.88 1uyaA7 ASN 1 HB3 0.00 -0.12 -0.14 -0.04 2.79 2.49 1uyaA7 ASN 1 HD21 0.00 -0.01 -0.05 -0.04 7.03 6.93 1uyaA7 ASN 1 HD22 0.00 0.05 -0.02 -0.04 7.74 7.73 1uyaA7 ASP 2 H 0.00 0.13 -0.01 -0.55 8.40 7.98 1uyaA7 ASP 2 HA 0.00 0.23 0.86 -0.75 4.63 4.97 1uyaA7 ASP 2 HB2 0.00 0.02 -0.10 -0.04 2.71 2.59 1uyaA7 ASP 2 HB3 0.00 -0.00 0.13 -0.04 2.70 2.79 1uyaA7 ASP 3 H 0.00 0.14 -0.31 -0.55 8.40 7.68 1uyaA7 ASP 3 HA 0.00 0.12 0.53 -0.75 4.63 4.53 1uyaA7 ASP 3 HB2 0.00 0.17 -0.08 -0.04 2.71 2.76 1uyaA7 ASP 3 HB3 0.00 -0.09 -0.05 -0.04 2.70 2.51 1uyaA7 CYS 4 H 0.00 0.11 0.04 -0.55 8.50 8.10 1uyaA7 CYS 4 HA 0.00 0.04 0.40 -0.75 4.58 4.27 1uyaA7 CYS 4 HB2 0.00 -0.21 0.01 -0.04 2.97 2.73 1uyaA7 CYS 4 HB3 0.00 0.11 0.05 -0.04 2.97 3.09 1uyaA7 GLU 5 H 0.00 0.01 0.17 -0.55 8.60 8.23 1uyaA7 GLU 5 HA 0.00 0.25 0.76 -0.75 4.29 4.54 1uyaA7 GLU 5 HB2 0.00 0.03 0.10 -0.04 2.09 2.19 1uyaA7 GLU 5 HB3 0.00 -0.03 0.09 -0.04 1.99 2.01 1uyaA7 GLU 5 HG2 0.00 0.00 -0.01 -0.04 2.34 2.29 1uyaA7 GLU 5 HG3 0.00 0.02 0.04 -0.04 2.34 2.36 1uyaA7 LEU 6 H 0.00 -0.02 0.01 -0.55 8.37 7.82 1uyaA7 LEU 6 HA 0.00 0.27 0.77 -0.75 4.35 4.64 1uyaA7 LEU 6 HB2 0.00 -0.08 -0.01 -0.04 1.64 1.51 1uyaA7 LEU 6 HB3 0.00 0.07 0.15 -0.04 1.64 1.82 1uyaA7 LEU 6 HG 0.00 0.07 0.05 -0.04 1.64 1.72 1uyaA7 LEU 6 HD13 0.00 0.04 -0.17 -0.04 0.93 0.75 1uyaA7 LEU 6 HD23 0.00 0.00 -0.01 -0.04 0.89 0.85 1uyaA7 CYS 7 H 0.00 0.12 -0.29 -0.55 8.50 7.79 1uyaA7 CYS 7 HA 0.00 -0.12 0.22 -0.75 4.58 3.92 1uyaA7 CYS 7 HB2 0.00 0.06 -0.66 -0.04 2.97 2.33 1uyaA7 CYS 7 HB3 0.00 0.12 0.13 -0.04 2.97 3.18 1uyaA7 VAL 8 H 0.00 -0.15 -0.19 -0.55 8.24 7.36 1uyaA7 VAL 8 HA 0.00 0.12 0.31 -0.75 4.13 3.80 1uyaA7 VAL 8 HB 0.00 -0.14 0.10 -0.04 2.12 2.04 1uyaA7 VAL 8 HG13 0.00 0.03 -0.11 -0.04 0.97 0.84 1uyaA7 VAL 8 HG23 0.00 -0.02 0.03 -0.04 0.95 0.92 1uyaA7 ASN 9 H 0.00 -0.10 -0.21 -0.55 8.53 7.67 1uyaA7 ASN 9 HA 0.00 0.32 0.83 -0.75 4.76 5.16 1uyaA7 ASN 9 HB2 0.00 0.02 -0.10 -0.04 2.88 2.76 1uyaA7 ASN 9 HB3 0.00 -0.11 0.05 -0.04 2.79 2.69 1uyaA7 ASN 9 HD21 0.00 0.02 0.00 -0.04 7.03 7.01 1uyaA7 ASN 9 HD22 0.00 0.07 0.02 -0.04 7.74 7.79 1uyaA7 VAL 10 H 0.00 0.19 0.07 -0.55 8.24 7.95 1uyaA7 VAL 10 HA 0.00 0.23 0.70 -0.75 4.13 4.31 1uyaA7 VAL 10 HB 0.00 0.00 0.10 -0.04 2.12 2.18 1uyaA7 VAL 10 HG13 0.00 0.02 0.14 -0.04 0.97 1.09 1uyaA7 VAL 10 HG23 0.00 0.00 -0.07 -0.04 0.95 0.84 1uyaA7 ALA 11 H 0.00 0.01 -0.59 -0.55 8.40 7.27 1uyaA7 ALA 11 HA 0.00 0.27 0.80 -0.75 4.34 4.66 1uyaA7 ALA 11 HB3 0.00 0.00 0.03 -0.04 1.41 1.40 1uyaA7 CYS 12 H 0.00 0.23 -0.27 -0.55 8.50 7.91 1uyaA7 CYS 12 HA 0.00 0.24 0.87 -0.75 4.58 4.93 1uyaA7 CYS 12 HB2 0.00 -0.05 -0.12 -0.04 2.97 2.76 1uyaA7 CYS 12 HB3 0.00 0.11 -0.02 -0.04 2.97 3.03 1uyaA7 THR 13 H 0.00 0.19 0.06 -0.55 8.28 7.98 1uyaA7 THR 13 HA 0.00 0.17 0.60 -0.75 4.39 4.41 1uyaA7 THR 13 HB 0.00 0.02 0.06 -0.04 4.32 4.36 1uyaA7 THR 13 HG23 0.00 0.01 -0.02 -0.04 1.22 1.17 1uyaA7 GLY 14 H 0.00 0.04 -0.68 -0.55 8.43 7.24 1uyaA7 GLY 14 HA2 0.00 0.28 0.86 -0.51 4.01 4.63 1uyaA7 GLY 14 HA3 0.00 -0.00 0.20 -0.51 4.01 3.70 1uyaA7 CYS 15 H 0.00 0.06 -0.14 -0.55 8.50 7.87 1uyaA7 CYS 15 HA 0.00 0.22 0.61 -0.75 4.58 4.65 1uyaA7 CYS 15 HB2 0.00 -0.05 0.01 -0.04 2.97 2.89 1uyaA7 CYS 15 HB3 0.00 0.04 0.15 -0.04 2.97 3.12 1uyaA7 LEU 16 H 0.00 0.06 -0.17 -0.55 8.37 7.72 1uyaA7 LEU 16 HA 0.00 0.11 0.17 -0.75 4.35 3.88 1uyaA7 LEU 16 HB2 0.00 -0.03 0.03 -0.04 1.64 1.60 1uyaA7 LEU 16 HB3 0.00 0.04 0.01 -0.04 1.64 1.65 1uyaA7 LEU 16 HG 0.00 0.00 0.01 -0.04 1.64 1.61 1uyaA7 LEU 16 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 1uyaA7 LEU 16 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84