============================================================================= 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 ============================================================================= 4chaA1 CYS 1 HA 0.00 -0.09 0.19 -0.75 4.58 3.93 4chaA1 CYS 1 HB2 0.00 -0.05 0.03 -0.04 2.97 2.91 4chaA1 CYS 1 HB3 0.00 -0.00 0.04 -0.04 2.97 2.97 4chaA1 GLY 2 H 0.00 0.06 0.04 -0.55 8.43 7.99 4chaA1 GLY 2 HA2 0.00 -0.04 0.28 -0.51 4.01 3.74 4chaA1 GLY 2 HA3 0.00 0.05 0.35 -0.51 4.01 3.90 4chaA1 VAL 3 H 0.00 0.09 -0.41 -0.55 8.24 7.37 4chaA1 VAL 3 HA 0.00 0.18 0.75 -0.75 4.13 4.30 4chaA1 VAL 3 HB 0.00 -0.03 0.02 -0.04 2.12 2.07 4chaA1 VAL 3 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.84 4chaA1 VAL 3 HG23 0.00 0.05 -0.14 -0.04 0.95 0.81 4chaA1 PRO 4 HA 0.00 -0.04 0.46 -0.51 4.44 4.35 4chaA1 PRO 4 HB2 0.00 0.17 -0.17 -0.04 2.28 2.24 4chaA1 PRO 4 HB3 0.00 -0.02 0.06 -0.04 2.02 2.02 4chaA1 PRO 4 HG2 0.00 0.05 0.04 -0.04 2.03 2.08 4chaA1 PRO 4 HG3 0.00 -0.02 -0.04 -0.04 2.03 1.93 4chaA1 PRO 4 HD2 0.00 0.11 0.12 -0.04 3.68 3.87 4chaA1 PRO 4 HD3 0.00 0.31 -0.18 -0.04 3.65 3.74 4chaA1 ALA 5 H 0.00 0.07 0.16 -0.55 8.40 8.09 4chaA1 ALA 5 HA 0.00 0.13 0.41 -0.75 4.34 4.12 4chaA1 ALA 5 HB3 0.00 -0.00 0.08 -0.04 1.41 1.45 4chaA1 ILE 6 H 0.00 0.04 -0.09 -0.55 8.25 7.66 4chaA1 ILE 6 HA 0.00 0.11 0.64 -0.75 4.18 4.18 4chaA1 ILE 6 HB 0.00 -0.04 0.09 -0.04 1.89 1.89 4chaA1 ILE 6 HG12 0.00 0.05 -0.04 -0.04 1.49 1.46 4chaA1 ILE 6 HG13 0.00 -0.10 -0.12 -0.04 1.21 0.95 4chaA1 ILE 6 HG23 0.00 0.02 -0.12 -0.04 0.93 0.79 4chaA1 ILE 6 HD13 0.00 -0.00 -0.01 -0.04 0.88 0.83 4chaA1 GLN 7 H 0.00 0.15 -0.00 -0.55 8.47 8.07 4chaA1 GLN 7 HA 0.00 0.12 0.32 -0.75 4.36 4.05 4chaA1 GLN 7 HB2 0.00 -0.06 0.06 -0.04 2.15 2.10 4chaA1 GLN 7 HB3 0.00 0.06 0.04 -0.04 2.02 2.08 4chaA1 GLN 7 HG2 0.00 0.13 -0.05 -0.04 2.40 2.44 4chaA1 GLN 7 HG3 0.00 -0.02 0.04 -0.04 2.39 2.37 4chaA1 GLN 7 HE21 0.00 -0.05 0.00 -0.04 6.97 6.89 4chaA1 GLN 7 HE22 0.00 0.07 -0.01 -0.04 7.69 7.71 4chaA1 PRO 8 HA 0.00 0.06 0.47 -0.51 4.44 4.47 4chaA1 PRO 8 HB2 0.00 -0.14 -0.05 -0.04 2.28 2.06 4chaA1 PRO 8 HB3 0.00 0.03 0.10 -0.04 2.02 2.12 4chaA1 PRO 8 HG2 0.00 0.06 0.06 -0.04 2.03 2.11 4chaA1 PRO 8 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 4chaA1 PRO 8 HD2 0.00 0.09 0.20 -0.04 3.68 3.93 4chaA1 PRO 8 HD3 0.00 0.20 0.23 -0.04 3.65 4.04 4chaA1 VAL 9 H 0.00 0.19 0.17 -0.55 8.24 8.05 4chaA1 VAL 9 HA 0.00 0.20 0.98 -0.75 4.13 4.56 4chaA1 VAL 9 HB 0.00 0.08 -0.06 -0.04 2.12 2.10 4chaA1 VAL 9 HG13 0.00 -0.00 -0.03 -0.04 0.97 0.90 4chaA1 VAL 9 HG23 0.00 0.01 0.01 -0.04 0.95 0.93 4chaA1 LEU 10 H 0.00 0.22 0.11 -0.55 8.37 8.16 4chaA1 LEU 10 HA 0.00 0.05 0.26 -0.75 4.35 3.91 4chaA1 LEU 10 HB2 0.00 0.01 0.05 -0.04 1.64 1.65 4chaA1 LEU 10 HB3 0.00 0.01 -0.49 -0.04 1.64 1.12 4chaA1 LEU 10 HG 0.00 0.03 0.13 -0.04 1.64 1.76 4chaA1 LEU 10 HD13 0.00 -0.00 0.05 -0.04 0.93 0.94 4chaA1 LEU 10 HD23 0.00 0.00 -0.03 -0.04 0.89 0.82 4chaA1 SER 11 H 0.00 0.02 -0.64 -0.55 8.46 7.29 4chaA1 SER 11 HA 0.00 0.09 0.19 -0.75 4.49 4.01 4chaA1 SER 11 HB2 0.00 0.06 -0.19 -0.04 3.95 3.77 4chaA1 SER 11 HB3 0.00 -0.03 0.02 -0.04 3.93 3.88