============================================================================= 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 ============================================================================= 1cbwF1 CYS 1 HA 0.00 -0.08 0.18 -0.75 4.58 3.93 1cbwF1 CYS 1 HB2 0.00 -0.07 0.05 -0.04 2.97 2.91 1cbwF1 CYS 1 HB3 0.00 -0.00 0.04 -0.04 2.97 2.97 1cbwF1 GLY 2 H 0.00 0.07 0.05 -0.55 8.43 8.00 1cbwF1 GLY 2 HA2 0.00 -0.03 0.30 -0.51 4.01 3.77 1cbwF1 GLY 2 HA3 0.00 0.05 0.29 -0.51 4.01 3.84 1cbwF1 VAL 3 H 0.00 0.14 -0.42 -0.55 8.24 7.40 1cbwF1 VAL 3 HA 0.00 0.22 0.95 -0.75 4.13 4.55 1cbwF1 VAL 3 HB 0.00 -0.04 0.06 -0.04 2.12 2.09 1cbwF1 VAL 3 HG13 0.00 0.03 -0.06 -0.04 0.97 0.90 1cbwF1 VAL 3 HG23 0.00 0.08 -0.13 -0.04 0.95 0.85 1cbwF1 PRO 4 HA 0.00 -0.06 0.36 -0.51 4.44 4.23 1cbwF1 PRO 4 HB2 0.00 0.06 -0.17 -0.04 2.28 2.13 1cbwF1 PRO 4 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 1cbwF1 PRO 4 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 1cbwF1 PRO 4 HG3 0.00 -0.03 -0.02 -0.04 2.03 1.95 1cbwF1 PRO 4 HD2 0.00 0.10 0.12 -0.04 3.68 3.86 1cbwF1 PRO 4 HD3 0.00 0.24 -0.03 -0.04 3.65 3.82 1cbwF1 ALA 5 H 0.00 0.05 0.14 -0.55 8.40 8.05 1cbwF1 ALA 5 HA 0.00 0.12 0.53 -0.75 4.34 4.23 1cbwF1 ALA 5 HB3 0.00 -0.03 0.13 -0.04 1.41 1.47 1cbwF1 ILE 6 H 0.00 0.02 0.03 -0.55 8.25 7.75 1cbwF1 ILE 6 HA 0.00 0.09 0.53 -0.75 4.18 4.05 1cbwF1 ILE 6 HB 0.00 -0.04 0.10 -0.04 1.89 1.91 1cbwF1 ILE 6 HG12 0.00 0.05 -0.02 -0.04 1.49 1.47 1cbwF1 ILE 6 HG13 0.00 -0.10 -0.04 -0.04 1.21 1.03 1cbwF1 ILE 6 HG23 0.00 0.03 -0.14 -0.04 0.93 0.78 1cbwF1 ILE 6 HD13 0.00 0.00 0.01 -0.04 0.88 0.85 1cbwF1 GLN 7 H 0.00 0.12 0.07 -0.55 8.47 8.11 1cbwF1 GLN 7 HA 0.00 0.17 0.51 -0.75 4.36 4.28 1cbwF1 GLN 7 HB2 0.00 -0.07 0.06 -0.04 2.15 2.09 1cbwF1 GLN 7 HB3 0.00 0.07 -0.05 -0.04 2.02 2.00 1cbwF1 GLN 7 HG2 0.00 0.06 -0.05 -0.04 2.40 2.37 1cbwF1 GLN 7 HG3 0.00 -0.05 -0.01 -0.04 2.39 2.29 1cbwF1 GLN 7 HE21 0.00 -0.00 0.00 -0.04 6.97 6.93 1cbwF1 GLN 7 HE22 0.00 -0.06 -0.00 -0.04 7.69 7.58 1cbwF1 PRO 8 HA 0.00 0.01 0.40 -0.51 4.44 4.34 1cbwF1 PRO 8 HB2 0.00 0.05 -0.15 -0.04 2.28 2.13 1cbwF1 PRO 8 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 1cbwF1 PRO 8 HG2 0.00 -0.01 0.08 -0.04 2.03 2.05 1cbwF1 PRO 8 HG3 0.00 0.04 0.05 -0.04 2.03 2.09 1cbwF1 PRO 8 HD2 0.00 0.09 0.21 -0.04 3.68 3.94 1cbwF1 PRO 8 HD3 0.00 0.16 0.18 -0.04 3.65 3.95 1cbwF1 VAL 9 H 0.00 0.13 0.14 -0.55 8.24 7.97 1cbwF1 VAL 9 HA 0.00 0.14 0.89 -0.75 4.13 4.41 1cbwF1 VAL 9 HB 0.00 -0.01 0.13 -0.04 2.12 2.20 1cbwF1 VAL 9 HG13 0.00 -0.01 -0.14 -0.04 0.97 0.78 1cbwF1 VAL 9 HG23 0.00 0.02 -0.01 -0.04 0.95 0.92 1cbwF1 LEU 10 H 0.00 0.14 0.10 -0.55 8.37 8.06 1cbwF1 LEU 10 HA 0.00 -0.01 0.37 -0.75 4.35 3.95 1cbwF1 LEU 10 HB2 0.00 -0.04 -0.00 -0.04 1.64 1.56 1cbwF1 LEU 10 HB3 0.00 0.28 0.08 -0.04 1.64 1.96 1cbwF1 LEU 10 HG 0.00 0.01 0.08 -0.04 1.64 1.69 1cbwF1 LEU 10 HD13 0.00 -0.00 -0.15 -0.04 0.93 0.73 1cbwF1 LEU 10 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 1cbwF1 SER 11 H 0.00 0.25 -0.02 -0.55 8.46 8.15 1cbwF1 SER 11 HA 0.00 0.24 0.53 -0.75 4.49 4.51 1cbwF1 SER 11 HB2 0.00 0.01 -0.01 -0.04 3.95 3.91 1cbwF1 SER 11 HB3 0.00 0.02 0.00 -0.04 3.93 3.91