============================================================================= 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 ============================================================================= 2oq9A3 ALA 1 HA 0.00 -0.01 0.16 -0.75 4.34 3.73 2oq9A3 ALA 1 HB3 0.00 -0.02 0.06 -0.04 1.41 1.41 2oq9A3 PRO 2 HA 0.00 0.02 0.50 -0.51 4.44 4.45 2oq9A3 PRO 2 HB2 0.00 0.06 -0.08 -0.04 2.28 2.21 2oq9A3 PRO 2 HB3 0.00 0.01 0.07 -0.04 2.02 2.05 2oq9A3 PRO 2 HG2 0.00 -0.01 0.04 -0.04 2.03 2.03 2oq9A3 PRO 2 HG3 0.00 0.01 0.05 -0.04 2.03 2.04 2oq9A3 PRO 2 HD2 0.00 0.04 0.15 -0.04 3.68 3.83 2oq9A3 PRO 2 HD3 0.00 0.18 0.13 -0.04 3.65 3.91 2oq9A3 MET 3 H 0.00 0.09 0.16 -0.55 8.47 8.18 2oq9A3 MET 3 HA 0.00 0.05 0.44 -0.75 4.52 4.26 2oq9A3 MET 3 HB2 0.00 0.03 0.04 -0.04 2.15 2.18 2oq9A3 MET 3 HB3 0.00 0.01 0.15 -0.04 2.03 2.14 2oq9A3 MET 3 HG2 0.00 0.00 -0.09 -0.04 2.63 2.50 2oq9A3 MET 3 HG3 0.00 -0.01 0.02 -0.04 2.56 2.53 2oq9A3 MET 3 HE3 0.00 -0.00 0.04 -0.04 2.10 2.10 2oq9A3 GLN 4 H 0.00 0.19 0.25 -0.55 8.47 8.36 2oq9A3 GLN 4 HA 0.00 0.16 0.90 -0.75 4.36 4.67 2oq9A3 GLN 4 HB2 0.00 0.05 -0.09 -0.04 2.15 2.06 2oq9A3 GLN 4 HB3 0.00 0.02 0.03 -0.04 2.02 2.03 2oq9A3 GLN 4 HG2 0.00 -0.02 -0.11 -0.04 2.40 2.23 2oq9A3 GLN 4 HG3 0.00 0.01 -0.50 -0.04 2.39 1.86 2oq9A3 GLN 4 HE21 0.00 0.02 -0.05 -0.04 6.97 6.90 2oq9A3 GLN 4 HE22 0.00 -0.03 0.02 -0.04 7.69 7.64 2oq9A3 ALA 5 H 0.00 0.14 0.09 -0.55 8.40 8.09 2oq9A3 ALA 5 HA 0.00 0.20 0.80 -0.75 4.34 4.59 2oq9A3 ALA 5 HB3 0.00 0.01 0.06 -0.04 1.41 1.43 2oq9A3 PRO 6 HA 0.00 0.02 0.41 -0.51 4.44 4.36 2oq9A3 PRO 6 HB2 0.00 0.03 -0.11 -0.04 2.28 2.16 2oq9A3 PRO 6 HB3 0.00 0.03 0.05 -0.04 2.02 2.07 2oq9A3 PRO 6 HG2 0.00 -0.01 0.07 -0.04 2.03 2.05 2oq9A3 PRO 6 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 2oq9A3 PRO 6 HD2 0.00 0.05 0.29 -0.04 3.68 3.98 2oq9A3 PRO 6 HD3 0.00 0.31 0.20 -0.04 3.65 4.12 2oq9A3 VAL 7 H 0.00 0.13 0.14 -0.55 8.24 7.96 2oq9A3 VAL 7 HA 0.00 0.10 0.70 -0.75 4.13 4.18 2oq9A3 VAL 7 HB 0.00 -0.03 -0.05 -0.04 2.12 2.00 2oq9A3 VAL 7 HG13 0.00 0.03 -0.04 -0.04 0.97 0.92 2oq9A3 VAL 7 HG23 0.00 0.02 0.07 -0.04 0.95 0.99 2oq9A3 GLN 8 H 0.00 0.20 0.15 -0.55 8.47 8.27 2oq9A3 GLN 8 HA 0.00 0.04 0.43 -0.75 4.36 4.07 2oq9A3 GLN 8 HB2 0.00 0.04 0.11 -0.04 2.15 2.26 2oq9A3 GLN 8 HB3 0.00 -0.03 0.09 -0.04 2.02 2.04 2oq9A3 GLN 8 HG2 0.00 0.08 -0.19 -0.04 2.40 2.25 2oq9A3 GLN 8 HG3 0.00 -0.01 0.01 -0.04 2.39 2.35 2oq9A3 GLN 8 HE21 0.00 0.03 -0.03 -0.04 6.97 6.92 2oq9A3 GLN 8 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 2oq9A3 ALA 9 H 0.00 0.13 0.22 -0.55 8.40 8.20 2oq9A3 ALA 9 HA 0.00 0.01 0.52 -0.75 4.34 4.12 2oq9A3 ALA 9 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 2oq9A3 ALA 10 H 0.00 0.13 0.26 -0.55 8.40 8.24 2oq9A3 ALA 10 HA 0.00 0.18 0.57 -0.75 4.34 4.34 2oq9A3 ALA 10 HB3 0.00 -0.00 0.05 -0.04 1.41 1.42 2oq9A3 PRO 11 HA 0.00 0.10 0.56 -0.51 4.44 4.58 2oq9A3 PRO 11 HB2 0.00 0.05 0.10 -0.04 2.28 2.38 2oq9A3 PRO 11 HB3 0.00 0.03 0.06 -0.04 2.02 2.07 2oq9A3 PRO 11 HG2 0.00 0.06 0.11 -0.04 2.03 2.16 2oq9A3 PRO 11 HG3 0.00 0.06 0.05 -0.04 2.03 2.10 2oq9A3 PRO 11 HD2 0.00 0.04 0.10 -0.04 3.68 3.78 2oq9A3 PRO 11 HD3 0.00 0.19 0.19 -0.04 3.65 3.99 2oq9A3 ALA 12 H 0.00 0.29 0.08 -0.55 8.40 8.22 2oq9A3 ALA 12 HA 0.00 -0.02 0.27 -0.75 4.34 3.83 2oq9A3 ALA 12 HB3 0.00 0.04 0.07 -0.04 1.41 1.48 2oq9A3 CYS 13 H 0.00 0.04 -0.36 -0.55 8.50 7.63 2oq9A3 CYS 13 HA 0.00 0.15 0.32 -0.75 4.58 4.30 2oq9A3 CYS 13 HB2 0.00 0.09 -0.19 -0.04 2.97 2.83 2oq9A3 CYS 13 HB3 0.00 -0.04 -0.03 -0.04 2.97 2.86 2oq9A3 MET 14 H 0.00 0.21 -0.07 -0.55 8.47 8.07 2oq9A3 MET 14 HA 0.00 0.19 0.77 -0.75 4.52 4.73 2oq9A3 MET 14 HB2 0.00 0.00 0.02 -0.04 2.15 2.14 2oq9A3 MET 14 HB3 0.00 -0.07 0.00 -0.04 2.03 1.92 2oq9A3 MET 14 HG2 0.00 0.01 -0.05 -0.04 2.63 2.54 2oq9A3 MET 14 HG3 0.00 0.15 -0.47 -0.04 2.56 2.20 2oq9A3 MET 14 HE3 0.00 0.01 -0.43 -0.04 2.10 1.64 2oq9A3 ALA 15 H 0.00 0.24 0.09 -0.55 8.40 8.18 2oq9A3 ALA 15 HA 0.00 0.09 0.31 -0.75 4.34 3.99 2oq9A3 ALA 15 HB3 0.00 0.03 0.07 -0.04 1.41 1.47 2oq9A3 SER 16 H 0.00 0.06 -0.17 -0.55 8.46 7.80 2oq9A3 SER 16 HA 0.00 0.11 0.39 -0.75 4.49 4.23 2oq9A3 SER 16 HB2 0.00 0.06 0.04 -0.04 3.95 4.01 2oq9A3 SER 16 HB3 0.00 -0.01 0.09 -0.04 3.93 3.96 2oq9A3 CYS 17 H 0.00 0.06 -0.34 -0.55 8.50 7.67 2oq9A3 CYS 17 HA 0.00 0.22 0.81 -0.75 4.58 4.86 2oq9A3 CYS 17 HB2 0.00 0.01 0.02 -0.04 2.97 2.95 2oq9A3 CYS 17 HB3 0.00 -0.02 0.06 -0.04 2.97 2.98 2oq9A3 ALA 18 H 0.00 0.25 -0.25 -0.55 8.40 7.86 2oq9A3 ALA 18 HA 0.00 -0.23 0.59 -0.75 4.34 3.94 2oq9A3 ALA 18 HB3 0.00 -0.02 -0.05 -0.04 1.41 1.30 2oq9A3 PRO 19 HA 0.00 -0.02 0.21 -0.51 4.44 4.12 2oq9A3 PRO 19 HB2 0.00 0.18 0.11 -0.04 2.28 2.53 2oq9A3 PRO 19 HB3 0.00 -0.01 0.05 -0.04 2.02 2.02 2oq9A3 PRO 19 HG2 0.00 0.02 -0.11 -0.04 2.03 1.89 2oq9A3 PRO 19 HG3 0.00 0.03 0.04 -0.04 2.03 2.05 2oq9A3 PRO 19 HD2 0.00 0.09 0.16 -0.04 3.68 3.89 2oq9A3 PRO 19 HD3 0.00 0.10 0.21 -0.04 3.65 3.92 2oq9A3 GLN 20 H 0.00 0.40 0.17 -0.55 8.47 8.49 2oq9A3 GLN 20 HA 0.00 0.20 0.63 -0.75 4.36 4.44 2oq9A3 GLN 20 HB2 0.00 0.14 0.16 -0.04 2.15 2.42 2oq9A3 GLN 20 HB3 0.00 -0.01 0.05 -0.04 2.02 2.02 2oq9A3 GLN 20 HG2 0.00 -0.01 -0.01 -0.04 2.40 2.34 2oq9A3 GLN 20 HG3 0.00 -0.03 -0.18 -0.04 2.39 2.14 2oq9A3 GLN 20 HE21 0.00 -0.03 -0.05 -0.04 6.97 6.85 2oq9A3 GLN 20 HE22 0.00 0.04 -0.05 -0.04 7.69 7.64 2oq9A3 CYS 21 H 0.00 0.53 0.04 -0.55 8.50 8.52 2oq9A3 CYS 21 HA 0.00 0.11 0.46 -0.75 4.58 4.40 2oq9A3 CYS 21 HB2 0.00 -0.19 -0.00 -0.04 2.97 2.73 2oq9A3 CYS 21 HB3 0.00 0.39 0.26 -0.04 2.97 3.57 2oq9A3 CYS 22 H 0.00 0.00 -1.36 -0.55 8.50 6.59 2oq9A3 CYS 22 HA 0.00 0.29 0.55 -0.75 4.58 4.67 2oq9A3 CYS 22 HB2 0.00 0.09 -0.06 -0.04 2.97 2.96 2oq9A3 CYS 22 HB3 0.00 0.02 0.06 -0.04 2.97 3.01 2oq9A3 GLY 23 H 0.00 0.32 -0.46 -0.55 8.43 7.74 2oq9A3 GLY 23 HA2 0.00 0.04 0.42 -0.51 4.01 3.96 2oq9A3 GLY 23 HA3 0.00 0.02 0.38 -0.51 4.01 3.91 2oq9A3 ARG 24 H 0.00 0.71 -0.13 -0.55 8.46 8.49 2oq9A3 ARG 24 HA 0.00 0.07 0.35 -0.75 4.34 4.01 2oq9A3 ARG 24 HB2 0.00 -0.04 0.07 -0.04 1.90 1.89 2oq9A3 ARG 24 HB3 0.00 -0.01 0.09 -0.04 1.80 1.84 2oq9A3 ARG 24 HG2 0.00 -0.01 0.04 -0.04 1.67 1.66 2oq9A3 ARG 24 HG3 0.00 -0.06 0.04 -0.04 1.67 1.61 2oq9A3 ARG 24 HD2 0.00 0.08 0.18 -0.04 3.22 3.43 2oq9A3 ARG 24 HD3 0.00 -0.05 0.06 -0.04 3.22 3.19