============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 6 0.900 27.332 29.338 20.858 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oqjC1 ALA 1 HA 0.00 -0.10 0.17 -0.75 4.34 3.66 2oqjC1 ALA 1 HB3 -0.00 -0.00 0.00 -0.04 1.41 1.37 2oqjC1 CYS 2 H 0.01 0.12 0.09 -0.55 8.50 8.17 2oqjC1 CYS 2 HA -0.02 0.19 0.79 -0.75 4.58 4.79 2oqjC1 CYS 2 HB2 0.04 -0.01 -0.10 -0.04 2.97 2.86 2oqjC1 CYS 2 HB3 0.05 0.07 -0.11 -0.04 2.97 2.94 2oqjC1 PRO 3 HA -0.01 0.09 0.53 -0.51 4.44 4.53 2oqjC1 PRO 3 HB2 -0.05 0.17 -0.02 -0.04 2.28 2.34 2oqjC1 PRO 3 HB3 -0.09 -0.01 0.09 -0.04 2.02 1.98 2oqjC1 PRO 3 HG2 -0.64 0.01 -0.08 -0.04 2.03 1.27 2oqjC1 PRO 3 HG3 -0.39 0.03 0.01 -0.04 2.03 1.63 2oqjC1 PRO 3 HD2 -0.13 0.02 0.15 -0.04 3.68 3.68 2oqjC1 PRO 3 HD3 -0.11 0.16 0.08 -0.04 3.65 3.73 2oqjC1 PRO 4 HA 0.05 0.05 0.58 -0.51 4.44 4.61 2oqjC1 PRO 4 HB2 0.04 0.02 -0.03 -0.04 2.28 2.28 2oqjC1 PRO 4 HB3 0.03 0.03 0.12 -0.04 2.02 2.16 2oqjC1 PRO 4 HG2 0.04 0.03 0.06 -0.04 2.03 2.13 2oqjC1 PRO 4 HG3 0.02 0.04 0.07 -0.04 2.03 2.12 2oqjC1 PRO 4 HD2 0.01 0.07 0.22 -0.04 3.68 3.94 2oqjC1 PRO 4 HD3 0.01 0.14 0.16 -0.04 3.65 3.92 2oqjC1 SER 5 H 0.04 0.12 0.17 -0.55 8.46 8.24 2oqjC1 SER 5 HA -0.01 -0.02 0.32 -0.75 4.49 4.03 2oqjC1 SER 5 HB2 0.01 -0.03 -0.06 -0.04 3.95 3.82 2oqjC1 SER 5 HB3 0.03 0.21 0.07 -0.04 3.93 4.19 2oqjC1 HIS 6 H 0.10 0.32 -0.09 -0.55 8.41 8.19 2oqjC1 HIS 6 HA 0.00 0.06 0.60 -0.75 4.63 4.54 2oqjC1 HIS 6 HB2 0.00 0.24 -0.21 -0.04 3.26 3.24 2oqjC1 HIS 6 HB3 0.00 -0.11 -0.11 -0.04 3.20 2.94 2oqjC1 HIS 6 HD2 0.00 -0.11 -0.36 -0.04 6.97 6.46 2oqjC1 HIS 6 HE1 0.00 -0.03 -0.07 -0.04 7.75 7.61 2oqjC1 VAL 7 H 0.06 0.75 0.36 -0.55 8.24 8.86 2oqjC1 VAL 7 HA 0.04 0.20 0.83 -0.75 4.13 4.46 2oqjC1 VAL 7 HB 0.02 0.05 0.02 -0.04 2.12 2.16 2oqjC1 VAL 7 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.85 2oqjC1 VAL 7 HG23 0.00 -0.01 -0.08 -0.04 0.95 0.82 2oqjC1 LEU 8 H 0.02 0.16 0.10 -0.55 8.37 8.11 2oqjC1 LEU 8 HA 0.02 0.15 0.48 -0.75 4.35 4.25 2oqjC1 LEU 8 HB2 0.01 0.07 -0.07 -0.04 1.64 1.61 2oqjC1 LEU 8 HB3 0.01 -0.04 0.11 -0.04 1.64 1.68 2oqjC1 LEU 8 HG 0.01 -0.12 -0.45 -0.04 1.64 1.03 2oqjC1 LEU 8 HD13 0.01 0.04 -0.31 -0.04 0.93 0.62 2oqjC1 LEU 8 HD23 0.01 0.02 -0.08 -0.04 0.89 0.79 2oqjC1 ASP 9 H 0.02 0.74 0.19 -0.55 8.40 8.80 2oqjC1 ASP 9 HA 0.01 0.12 0.82 -0.75 4.63 4.82 2oqjC1 ASP 9 HB2 0.01 0.08 0.02 -0.04 2.71 2.78 2oqjC1 ASP 9 HB3 0.01 0.04 0.21 -0.04 2.70 2.92 2oqjC1 MET 10 H 0.01 0.29 0.06 -0.55 8.47 8.28 2oqjC1 MET 10 HA 0.01 0.09 0.21 -0.75 4.52 4.08 2oqjC1 MET 10 HB2 0.00 -0.03 0.13 -0.04 2.15 2.21 2oqjC1 MET 10 HB3 0.00 0.05 -0.06 -0.04 2.03 1.98 2oqjC1 MET 10 HG2 0.00 0.02 0.00 -0.04 2.63 2.62 2oqjC1 MET 10 HG3 0.00 0.01 0.02 -0.04 2.56 2.55 2oqjC1 MET 10 HE3 0.00 0.01 -0.02 -0.04 2.10 2.05 2oqjC1 ARG 11 H 0.00 0.04 -0.21 -0.55 8.46 7.74 2oqjC1 ARG 11 HA 0.00 0.09 0.36 -0.75 4.34 4.04 2oqjC1 ARG 11 HB2 0.00 -0.03 0.08 -0.04 1.90 1.91 2oqjC1 ARG 11 HB3 0.00 -0.03 0.01 -0.04 1.80 1.75 2oqjC1 ARG 11 HG2 0.00 0.05 -0.07 -0.04 1.67 1.61 2oqjC1 ARG 11 HG3 0.00 0.00 0.04 -0.04 1.67 1.67 2oqjC1 ARG 11 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.17 2oqjC1 ARG 11 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13 2oqjC1 SER 12 H 0.01 0.14 -0.16 -0.55 8.46 7.90 2oqjC1 SER 12 HA 0.00 0.19 0.84 -0.75 4.49 4.77 2oqjC1 SER 12 HB2 0.01 0.02 0.08 -0.04 3.95 4.01 2oqjC1 SER 12 HB3 0.01 -0.03 0.02 -0.04 3.93 3.88 2oqjC1 GLY 13 H 0.01 0.62 0.06 -0.55 8.43 8.57 2oqjC1 GLY 13 HA2 0.00 -0.03 0.19 -0.51 4.01 3.66 2oqjC1 GLY 13 HA3 0.00 0.09 0.45 -0.51 4.01 4.04 2oqjC1 THR 14 H 0.01 0.03 -0.24 -0.55 8.28 7.53 2oqjC1 THR 14 HA 0.01 0.20 0.83 -0.75 4.39 4.68 2oqjC1 THR 14 HB 0.02 0.03 -0.05 -0.04 4.32 4.28 2oqjC1 THR 14 HG23 0.01 -0.01 0.08 -0.04 1.22 1.26 2oqjC1 CYS 15 H 0.01 0.13 0.13 -0.55 8.50 8.23 2oqjC1 CYS 15 HA 0.05 0.14 0.59 -0.75 4.58 4.60 2oqjC1 CYS 15 HB2 -0.01 -0.01 0.07 -0.04 2.97 2.98 2oqjC1 CYS 15 HB3 0.08 -0.02 -0.04 -0.04 2.97 2.94 2oqjC1 LEU 16 H 0.12 0.35 0.29 -0.55 8.37 8.58 2oqjC1 LEU 16 HA 0.07 0.13 0.85 -0.75 4.35 4.65 2oqjC1 LEU 16 HB2 0.03 0.04 -0.18 -0.04 1.64 1.49 2oqjC1 LEU 16 HB3 0.02 -0.06 -0.05 -0.04 1.64 1.50 2oqjC1 LEU 16 HG 0.00 0.02 -0.04 -0.04 1.64 1.58 2oqjC1 LEU 16 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 2oqjC1 LEU 16 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.75 2oqjC1 ALA 17 H -0.03 0.17 0.12 -0.55 8.40 8.12 2oqjC1 ALA 17 HA -0.51 0.18 0.58 -0.75 4.34 3.83 2oqjC1 ALA 17 HB3 -0.19 0.01 0.14 -0.04 1.41 1.33 2oqjC1 ALA 18 H -0.14 0.17 0.03 -0.55 8.40 7.91 2oqjC1 ALA 18 HA -0.05 0.24 0.68 -0.75 4.34 4.45 2oqjC1 ALA 18 HB3 -0.03 0.01 -0.08 -0.04 1.41 1.27