============================================================================= 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 ============================================================================= 6chaA1 CYS 1 HA 0.00 -0.10 0.18 -0.75 4.58 3.91 6chaA1 CYS 1 HB2 0.00 -0.06 -0.01 -0.04 2.97 2.86 6chaA1 CYS 1 HB3 0.00 -0.01 0.04 -0.04 2.97 2.96 6chaA1 GLY 2 H 0.00 0.05 0.06 -0.55 8.43 7.99 6chaA1 GLY 2 HA2 0.00 -0.02 0.26 -0.51 4.01 3.73 6chaA1 GLY 2 HA3 0.00 0.08 0.41 -0.51 4.01 3.99 6chaA1 VAL 3 H 0.00 0.04 -0.21 -0.55 8.24 7.52 6chaA1 VAL 3 HA 0.00 0.20 0.70 -0.75 4.13 4.28 6chaA1 VAL 3 HB 0.00 -0.08 0.01 -0.04 2.12 2.00 6chaA1 VAL 3 HG13 0.00 0.01 -0.07 -0.04 0.97 0.87 6chaA1 VAL 3 HG23 0.00 0.06 -0.32 -0.04 0.95 0.66 6chaA1 PRO 4 HA 0.00 -0.05 0.42 -0.51 4.44 4.31 6chaA1 PRO 4 HB2 0.00 0.32 -0.24 -0.04 2.28 2.32 6chaA1 PRO 4 HB3 0.00 -0.03 0.08 -0.04 2.02 2.02 6chaA1 PRO 4 HG2 0.00 0.07 0.05 -0.04 2.03 2.11 6chaA1 PRO 4 HG3 0.00 0.01 0.03 -0.04 2.03 2.02 6chaA1 PRO 4 HD2 0.00 0.14 0.12 -0.04 3.68 3.90 6chaA1 PRO 4 HD3 0.00 0.14 -0.23 -0.04 3.65 3.52 6chaA1 ALA 5 H 0.00 0.07 0.17 -0.55 8.40 8.10 6chaA1 ALA 5 HA 0.00 0.13 0.52 -0.75 4.34 4.23 6chaA1 ALA 5 HB3 0.00 -0.00 0.10 -0.04 1.41 1.46 6chaA1 ILE 6 H 0.00 0.05 -0.11 -0.55 8.25 7.63 6chaA1 ILE 6 HA 0.00 0.14 0.73 -0.75 4.18 4.30 6chaA1 ILE 6 HB 0.00 -0.05 0.11 -0.04 1.89 1.90 6chaA1 ILE 6 HG12 0.00 0.03 -0.02 -0.04 1.49 1.46 6chaA1 ILE 6 HG13 0.00 -0.03 -0.15 -0.04 1.21 0.99 6chaA1 ILE 6 HG23 0.00 0.02 -0.18 -0.04 0.93 0.73 6chaA1 ILE 6 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.82 6chaA1 GLN 7 H 0.00 0.14 -0.02 -0.55 8.47 8.04 6chaA1 GLN 7 HA 0.00 0.11 0.29 -0.75 4.36 4.01 6chaA1 GLN 7 HB2 0.00 -0.05 0.10 -0.04 2.15 2.15 6chaA1 GLN 7 HB3 0.00 0.10 -0.10 -0.04 2.02 1.97 6chaA1 GLN 7 HG2 0.00 0.01 -0.03 -0.04 2.40 2.34 6chaA1 GLN 7 HG3 0.00 0.04 -0.11 -0.04 2.39 2.28 6chaA1 GLN 7 HE21 0.00 -0.06 0.04 -0.04 6.97 6.91 6chaA1 GLN 7 HE22 0.00 0.03 0.07 -0.04 7.69 7.74 6chaA1 PRO 8 HA 0.00 0.01 0.15 -0.51 4.44 4.09 6chaA1 PRO 8 HB2 0.00 -0.02 0.07 -0.04 2.28 2.29 6chaA1 PRO 8 HB3 0.00 -0.05 0.07 -0.04 2.02 2.00 6chaA1 PRO 8 HG2 0.00 -0.01 0.07 -0.04 2.03 2.05 6chaA1 PRO 8 HG3 0.00 -0.03 0.08 -0.04 2.03 2.04 6chaA1 PRO 8 HD2 0.00 0.05 0.15 -0.04 3.68 3.84 6chaA1 PRO 8 HD3 0.00 0.23 0.26 -0.04 3.65 4.10