============================================================================= 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 ============================================================================= 1cbwA1 CYS 1 HA 0.00 -0.06 0.18 -0.75 4.58 3.94 1cbwA1 CYS 1 HB2 0.00 -0.06 0.03 -0.04 2.97 2.91 1cbwA1 CYS 1 HB3 0.00 -0.01 0.05 -0.04 2.97 2.97 1cbwA1 GLY 2 H 0.00 0.08 0.04 -0.55 8.43 8.00 1cbwA1 GLY 2 HA2 0.00 -0.03 0.31 -0.51 4.01 3.78 1cbwA1 GLY 2 HA3 0.00 0.11 0.33 -0.51 4.01 3.94 1cbwA1 VAL 3 H 0.00 0.13 -0.53 -0.55 8.24 7.30 1cbwA1 VAL 3 HA 0.00 0.22 0.90 -0.75 4.13 4.50 1cbwA1 VAL 3 HB 0.00 -0.02 0.04 -0.04 2.12 2.10 1cbwA1 VAL 3 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.79 1cbwA1 VAL 3 HG23 0.00 0.01 -0.07 -0.04 0.95 0.85 1cbwA1 PRO 4 HA 0.00 0.02 0.58 -0.51 4.44 4.54 1cbwA1 PRO 4 HB2 0.00 0.09 -0.04 -0.04 2.28 2.29 1cbwA1 PRO 4 HB3 0.00 -0.02 0.01 -0.04 2.02 1.97 1cbwA1 PRO 4 HG2 0.00 0.05 -0.15 -0.04 2.03 1.89 1cbwA1 PRO 4 HG3 0.00 0.03 0.01 -0.04 2.03 2.03 1cbwA1 PRO 4 HD2 0.00 0.11 0.17 -0.04 3.68 3.92 1cbwA1 PRO 4 HD3 0.00 0.22 -0.09 -0.04 3.65 3.74 1cbwA1 ALA 5 H 0.00 0.06 0.11 -0.55 8.40 8.02 1cbwA1 ALA 5 HA 0.00 0.13 0.51 -0.75 4.34 4.23 1cbwA1 ALA 5 HB3 0.00 -0.01 0.09 -0.04 1.41 1.44 1cbwA1 ILE 6 H 0.00 0.04 0.01 -0.55 8.25 7.75 1cbwA1 ILE 6 HA 0.00 0.11 0.65 -0.75 4.18 4.18 1cbwA1 ILE 6 HB 0.00 -0.05 0.08 -0.04 1.89 1.89 1cbwA1 ILE 6 HG12 0.00 0.01 0.00 -0.04 1.49 1.46 1cbwA1 ILE 6 HG13 0.00 0.04 -0.02 -0.04 1.21 1.18 1cbwA1 ILE 6 HG23 0.00 0.05 -0.17 -0.04 0.93 0.77 1cbwA1 ILE 6 HD13 0.00 -0.04 0.02 -0.04 0.88 0.82 1cbwA1 GLN 7 H 0.00 0.09 0.09 -0.55 8.47 8.10 1cbwA1 GLN 7 HA 0.00 0.12 0.32 -0.75 4.36 4.04 1cbwA1 GLN 7 HB2 0.00 -0.09 0.14 -0.04 2.15 2.15 1cbwA1 GLN 7 HB3 0.00 0.14 0.02 -0.04 2.02 2.14 1cbwA1 GLN 7 HG2 0.00 0.05 -0.00 -0.04 2.40 2.41 1cbwA1 GLN 7 HG3 0.00 -0.06 0.04 -0.04 2.39 2.33 1cbwA1 GLN 7 HE21 0.00 -0.02 0.02 -0.04 6.97 6.93 1cbwA1 GLN 7 HE22 0.00 0.10 -0.06 -0.04 7.69 7.69 1cbwA1 PRO 8 HA 0.00 0.06 0.52 -0.51 4.44 4.51 1cbwA1 PRO 8 HB2 0.00 0.00 -0.03 -0.04 2.28 2.21 1cbwA1 PRO 8 HB3 0.00 0.00 0.09 -0.04 2.02 2.07 1cbwA1 PRO 8 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 1cbwA1 PRO 8 HG3 0.00 0.06 0.05 -0.04 2.03 2.10 1cbwA1 PRO 8 HD2 0.00 0.08 0.19 -0.04 3.68 3.91 1cbwA1 PRO 8 HD3 0.00 0.19 0.20 -0.04 3.65 3.99 1cbwA1 VAL 9 H 0.00 0.19 0.13 -0.55 8.24 8.01 1cbwA1 VAL 9 HA 0.00 0.23 1.06 -0.75 4.13 4.67 1cbwA1 VAL 9 HB 0.00 -0.05 -0.00 -0.04 2.12 2.03 1cbwA1 VAL 9 HG13 0.00 0.03 -0.28 -0.04 0.97 0.69 1cbwA1 VAL 9 HG23 0.00 -0.00 -0.11 -0.04 0.95 0.80 1cbwA1 LEU 10 H 0.00 0.17 0.13 -0.55 8.37 8.13 1cbwA1 LEU 10 HA 0.00 0.02 0.30 -0.75 4.35 3.91 1cbwA1 LEU 10 HB2 0.00 -0.04 -0.07 -0.04 1.64 1.49 1cbwA1 LEU 10 HB3 0.00 0.23 0.31 -0.04 1.64 2.14 1cbwA1 LEU 10 HG 0.00 0.00 0.16 -0.04 1.64 1.76 1cbwA1 LEU 10 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 1cbwA1 LEU 10 HD23 0.00 -0.00 0.03 -0.04 0.89 0.87 1cbwA1 SER 11 H 0.00 0.12 -0.25 -0.55 8.46 7.79 1cbwA1 SER 11 HA 0.00 0.23 0.54 -0.75 4.49 4.51 1cbwA1 SER 11 HB2 0.00 0.00 -0.20 -0.04 3.95 3.71 1cbwA1 SER 11 HB3 0.00 0.03 -0.05 -0.04 3.93 3.86