============================================================================= 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 32.531 12.304 16.183 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oqjI1 ALA 1 HA 0.00 -0.08 0.15 -0.75 4.34 3.66 2oqjI1 ALA 1 HB3 -0.00 -0.01 0.02 -0.04 1.41 1.37 2oqjI1 CYS 2 H 0.00 0.18 0.11 -0.55 8.50 8.25 2oqjI1 CYS 2 HA -0.03 0.16 0.73 -0.75 4.58 4.69 2oqjI1 CYS 2 HB2 0.04 0.03 -0.06 -0.04 2.97 2.94 2oqjI1 CYS 2 HB3 0.04 0.06 -0.07 -0.04 2.97 2.96 2oqjI1 PRO 3 HA -0.04 0.07 0.54 -0.51 4.44 4.49 2oqjI1 PRO 3 HB2 -0.37 0.11 -0.09 -0.04 2.28 1.89 2oqjI1 PRO 3 HB3 -0.14 0.01 0.10 -0.04 2.02 1.95 2oqjI1 PRO 3 HG2 -0.43 0.02 0.01 -0.04 2.03 1.59 2oqjI1 PRO 3 HG3 -0.16 0.03 0.04 -0.04 2.03 1.90 2oqjI1 PRO 3 HD2 -0.21 0.05 0.11 -0.04 3.68 3.59 2oqjI1 PRO 3 HD3 -0.11 0.15 0.12 -0.04 3.65 3.77 2oqjI1 PRO 4 HA 0.05 0.07 0.63 -0.51 4.44 4.68 2oqjI1 PRO 4 HB2 0.04 0.02 -0.03 -0.04 2.28 2.27 2oqjI1 PRO 4 HB3 0.03 0.03 0.13 -0.04 2.02 2.16 2oqjI1 PRO 4 HG2 0.03 0.03 0.06 -0.04 2.03 2.11 2oqjI1 PRO 4 HG3 0.02 0.04 0.07 -0.04 2.03 2.11 2oqjI1 PRO 4 HD2 -0.01 0.06 0.24 -0.04 3.68 3.93 2oqjI1 PRO 4 HD3 0.00 0.15 0.15 -0.04 3.65 3.91 2oqjI1 SER 5 H 0.05 0.11 0.13 -0.55 8.46 8.21 2oqjI1 SER 5 HA 0.00 -0.00 0.29 -0.75 4.49 4.03 2oqjI1 SER 5 HB2 0.09 0.20 -0.10 -0.04 3.95 4.11 2oqjI1 SER 5 HB3 -0.06 -0.05 0.23 -0.04 3.93 4.01 2oqjI1 HIS 6 H 0.13 0.24 -0.25 -0.55 8.41 7.99 2oqjI1 HIS 6 HA 0.00 0.18 0.68 -0.75 4.63 4.74 2oqjI1 HIS 6 HB2 0.00 0.22 -0.16 -0.04 3.26 3.28 2oqjI1 HIS 6 HB3 0.00 -0.09 -0.15 -0.04 3.20 2.92 2oqjI1 HIS 6 HD2 0.00 -0.06 -0.40 -0.04 6.97 6.46 2oqjI1 HIS 6 HE1 0.00 -0.04 -0.09 -0.04 7.75 7.57 2oqjI1 VAL 7 H 0.02 0.37 0.20 -0.55 8.24 8.29 2oqjI1 VAL 7 HA 0.04 0.19 0.95 -0.75 4.13 4.55 2oqjI1 VAL 7 HB 0.01 0.05 0.05 -0.04 2.12 2.18 2oqjI1 VAL 7 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.88 2oqjI1 VAL 7 HG23 -0.00 0.01 -0.02 -0.04 0.95 0.89 2oqjI1 LEU 8 H 0.02 0.14 0.10 -0.55 8.37 8.09 2oqjI1 LEU 8 HA 0.03 0.16 0.56 -0.75 4.35 4.34 2oqjI1 LEU 8 HB2 0.02 0.06 -0.08 -0.04 1.64 1.60 2oqjI1 LEU 8 HB3 0.01 -0.05 0.07 -0.04 1.64 1.64 2oqjI1 LEU 8 HG 0.01 -0.09 -0.49 -0.04 1.64 1.03 2oqjI1 LEU 8 HD13 0.01 0.03 -0.33 -0.04 0.93 0.60 2oqjI1 LEU 8 HD23 0.01 0.01 -0.11 -0.04 0.89 0.75 2oqjI1 ASP 9 H 0.02 0.90 0.30 -0.55 8.40 9.07 2oqjI1 ASP 9 HA 0.01 0.13 0.91 -0.75 4.63 4.92 2oqjI1 ASP 9 HB2 0.01 0.10 0.06 -0.04 2.71 2.83 2oqjI1 ASP 9 HB3 0.01 -0.03 0.22 -0.04 2.70 2.86 2oqjI1 MET 10 H 0.01 0.24 0.09 -0.55 8.47 8.25 2oqjI1 MET 10 HA 0.01 0.12 0.26 -0.75 4.52 4.15 2oqjI1 MET 10 HB2 0.00 -0.02 0.13 -0.04 2.15 2.23 2oqjI1 MET 10 HB3 0.00 0.05 -0.06 -0.04 2.03 1.98 2oqjI1 MET 10 HG2 0.00 0.01 -0.02 -0.04 2.63 2.59 2oqjI1 MET 10 HG3 0.00 0.01 0.01 -0.04 2.56 2.54 2oqjI1 MET 10 HE3 0.00 0.01 -0.04 -0.04 2.10 2.03 2oqjI1 ARG 11 H 0.00 0.03 -0.15 -0.55 8.46 7.80 2oqjI1 ARG 11 HA 0.00 0.12 0.35 -0.75 4.34 4.06 2oqjI1 ARG 11 HB2 0.00 -0.03 0.09 -0.04 1.90 1.92 2oqjI1 ARG 11 HB3 0.00 -0.04 0.05 -0.04 1.80 1.77 2oqjI1 ARG 11 HG2 0.00 0.06 -0.05 -0.04 1.67 1.64 2oqjI1 ARG 11 HG3 0.00 0.00 0.02 -0.04 1.67 1.66 2oqjI1 ARG 11 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.17 2oqjI1 ARG 11 HD3 0.00 -0.03 -0.03 -0.04 3.22 3.12 2oqjI1 SER 12 H 0.01 0.00 -0.15 -0.55 8.46 7.77 2oqjI1 SER 12 HA 0.00 0.16 0.63 -0.75 4.49 4.53 2oqjI1 SER 12 HB2 0.01 0.04 0.04 -0.04 3.95 3.99 2oqjI1 SER 12 HB3 0.01 -0.04 0.04 -0.04 3.93 3.89 2oqjI1 GLY 13 H 0.01 0.34 -0.13 -0.55 8.43 8.10 2oqjI1 GLY 13 HA2 0.01 0.00 0.24 -0.51 4.01 3.75 2oqjI1 GLY 13 HA3 0.00 0.08 0.51 -0.51 4.01 4.09 2oqjI1 THR 14 H 0.01 0.12 0.03 -0.55 8.28 7.90 2oqjI1 THR 14 HA 0.01 0.23 0.91 -0.75 4.39 4.79 2oqjI1 THR 14 HB 0.02 -0.05 -0.15 -0.04 4.32 4.09 2oqjI1 THR 14 HG23 0.02 0.04 0.07 -0.04 1.22 1.30 2oqjI1 CYS 15 H 0.02 0.18 0.14 -0.55 8.50 8.29 2oqjI1 CYS 15 HA 0.06 0.22 0.77 -0.75 4.58 4.87 2oqjI1 CYS 15 HB2 0.04 -0.03 0.04 -0.04 2.97 2.98 2oqjI1 CYS 15 HB3 0.12 0.02 -0.08 -0.04 2.97 2.99 2oqjI1 LEU 16 H 0.07 0.54 0.27 -0.55 8.37 8.70 2oqjI1 LEU 16 HA 0.08 0.15 0.74 -0.75 4.35 4.56 2oqjI1 LEU 16 HB2 -0.00 0.00 -0.00 -0.04 1.64 1.60 2oqjI1 LEU 16 HB3 0.02 0.04 0.01 -0.04 1.64 1.67 2oqjI1 LEU 16 HG 0.02 0.03 -0.16 -0.04 1.64 1.49 2oqjI1 LEU 16 HD13 0.00 -0.00 -0.04 -0.04 0.93 0.85 2oqjI1 LEU 16 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 2oqjI1 ALA 17 H -0.04 0.10 0.06 -0.55 8.40 7.97 2oqjI1 ALA 17 HA -0.41 0.13 0.14 -0.75 4.34 3.44 2oqjI1 ALA 17 HB3 -0.08 0.01 0.08 -0.04 1.41 1.37