============================================================================= 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 ============================================================================= 1uyaA10 ASN 1 HA 0.00 -0.12 0.20 -0.75 4.76 4.09 1uyaA10 ASN 1 HB2 0.00 0.04 0.06 -0.04 2.88 2.95 1uyaA10 ASN 1 HB3 0.00 -0.11 -0.03 -0.04 2.79 2.61 1uyaA10 ASN 1 HD21 0.00 -0.09 0.02 -0.04 7.03 6.92 1uyaA10 ASN 1 HD22 0.00 0.04 0.02 -0.04 7.74 7.75 1uyaA10 ASP 2 H 0.00 0.01 -0.03 -0.55 8.40 7.83 1uyaA10 ASP 2 HA 0.00 0.21 0.69 -0.75 4.63 4.78 1uyaA10 ASP 2 HB2 0.00 0.02 0.10 -0.04 2.71 2.79 1uyaA10 ASP 2 HB3 0.00 0.12 -0.19 -0.04 2.70 2.59 1uyaA10 ASP 3 H 0.00 0.13 -0.06 -0.55 8.40 7.93 1uyaA10 ASP 3 HA 0.00 -0.04 0.36 -0.75 4.63 4.20 1uyaA10 ASP 3 HB2 0.00 0.02 -0.05 -0.04 2.71 2.64 1uyaA10 ASP 3 HB3 0.00 0.23 -0.16 -0.04 2.70 2.73 1uyaA10 CYS 4 H 0.00 0.09 -0.04 -0.55 8.50 8.01 1uyaA10 CYS 4 HA 0.00 0.18 0.81 -0.75 4.58 4.81 1uyaA10 CYS 4 HB2 0.00 -0.02 -0.06 -0.04 2.97 2.84 1uyaA10 CYS 4 HB3 0.00 0.14 -0.05 -0.04 2.97 3.02 1uyaA10 GLU 5 H 0.00 0.06 -0.09 -0.55 8.60 8.03 1uyaA10 GLU 5 HA 0.00 0.13 0.42 -0.75 4.29 4.08 1uyaA10 GLU 5 HB2 0.00 0.08 0.06 -0.04 2.09 2.19 1uyaA10 GLU 5 HB3 0.00 -0.03 0.10 -0.04 1.99 2.02 1uyaA10 GLU 5 HG2 0.00 -0.17 -0.01 -0.04 2.34 2.11 1uyaA10 GLU 5 HG3 0.00 0.11 -0.21 -0.04 2.34 2.20 1uyaA10 LEU 6 H 0.00 0.03 -0.41 -0.55 8.37 7.44 1uyaA10 LEU 6 HA 0.00 0.24 0.71 -0.75 4.35 4.54 1uyaA10 LEU 6 HB2 0.00 -0.08 -0.01 -0.04 1.64 1.51 1uyaA10 LEU 6 HB3 0.00 0.05 0.07 -0.04 1.64 1.72 1uyaA10 LEU 6 HG 0.00 0.07 0.03 -0.04 1.64 1.70 1uyaA10 LEU 6 HD13 0.00 -0.01 -0.08 -0.04 0.93 0.79 1uyaA10 LEU 6 HD23 0.00 0.01 0.00 -0.04 0.89 0.86 1uyaA10 CYS 7 H 0.00 0.39 -0.58 -0.55 8.50 7.76 1uyaA10 CYS 7 HA 0.00 0.03 0.26 -0.75 4.58 4.12 1uyaA10 CYS 7 HB2 0.00 0.01 -0.61 -0.04 2.97 2.33 1uyaA10 CYS 7 HB3 0.00 0.01 0.21 -0.04 2.97 3.14 1uyaA10 VAL 8 H 0.00 0.00 -0.31 -0.55 8.24 7.39 1uyaA10 VAL 8 HA 0.00 0.15 0.50 -0.75 4.13 4.03 1uyaA10 VAL 8 HB 0.00 0.20 0.11 -0.04 2.12 2.39 1uyaA10 VAL 8 HG13 0.00 -0.01 0.10 -0.04 0.97 1.02 1uyaA10 VAL 8 HG23 0.00 -0.05 -0.11 -0.04 0.95 0.75 1uyaA10 ASN 9 H 0.00 -0.01 -0.60 -0.55 8.53 7.37 1uyaA10 ASN 9 HA 0.00 0.05 0.36 -0.75 4.76 4.41 1uyaA10 ASN 9 HB2 0.00 -0.03 -0.07 -0.04 2.88 2.74 1uyaA10 ASN 9 HB3 0.00 0.31 0.13 -0.04 2.79 3.18 1uyaA10 ASN 9 HD21 0.00 -0.00 -0.09 -0.04 7.03 6.90 1uyaA10 ASN 9 HD22 0.00 0.38 -0.10 -0.04 7.74 7.99 1uyaA10 VAL 10 H 0.00 0.20 0.05 -0.55 8.24 7.93 1uyaA10 VAL 10 HA 0.00 0.11 0.47 -0.75 4.13 3.95 1uyaA10 VAL 10 HB 0.00 -0.01 0.21 -0.04 2.12 2.28 1uyaA10 VAL 10 HG13 0.00 0.01 0.14 -0.04 0.97 1.08 1uyaA10 VAL 10 HG23 0.00 0.01 0.09 -0.04 0.95 1.02 1uyaA10 ALA 11 H 0.00 0.88 0.10 -0.55 8.40 8.83 1uyaA10 ALA 11 HA 0.00 0.19 0.78 -0.75 4.34 4.55 1uyaA10 ALA 11 HB3 0.00 0.01 -0.08 -0.04 1.41 1.30 1uyaA10 CYS 12 H 0.00 0.22 0.02 -0.55 8.50 8.19 1uyaA10 CYS 12 HA 0.00 0.19 0.60 -0.75 4.58 4.61 1uyaA10 CYS 12 HB2 0.00 0.01 -0.12 -0.04 2.97 2.83 1uyaA10 CYS 12 HB3 0.00 -0.03 -0.07 -0.04 2.97 2.82 1uyaA10 THR 13 H 0.00 0.20 0.04 -0.55 8.28 7.97 1uyaA10 THR 13 HA 0.00 0.13 0.52 -0.75 4.39 4.29 1uyaA10 THR 13 HB 0.00 0.03 0.21 -0.04 4.32 4.52 1uyaA10 THR 13 HG23 0.00 0.02 -0.01 -0.04 1.22 1.18 1uyaA10 GLY 14 H 0.00 0.36 -0.54 -0.55 8.43 7.71 1uyaA10 GLY 14 HA2 0.00 0.12 0.48 -0.51 4.01 4.10 1uyaA10 GLY 14 HA3 0.00 0.03 0.26 -0.51 4.01 3.79 1uyaA10 CYS 15 H 0.00 0.14 -0.02 -0.55 8.50 8.08 1uyaA10 CYS 15 HA 0.00 0.14 0.53 -0.75 4.58 4.49 1uyaA10 CYS 15 HB2 0.00 0.14 -0.30 -0.04 2.97 2.77 1uyaA10 CYS 15 HB3 0.00 -0.04 0.09 -0.04 2.97 2.98 1uyaA10 LEU 16 H 0.00 0.13 -0.04 -0.55 8.37 7.92 1uyaA10 LEU 16 HA 0.00 0.27 0.74 -0.75 4.35 4.61 1uyaA10 LEU 16 HB2 0.00 -0.00 0.05 -0.04 1.64 1.65 1uyaA10 LEU 16 HB3 0.00 0.05 0.06 -0.04 1.64 1.71 1uyaA10 LEU 16 HG 0.00 -0.20 -0.25 -0.04 1.64 1.15 1uyaA10 LEU 16 HD13 0.00 0.01 -0.04 -0.04 0.93 0.87 1uyaA10 LEU 16 HD23 0.00 0.06 -0.03 -0.04 0.89 0.89