============================================================================= 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 ============================================================================= 1ct6A9 CYS 1 HA 0.00 -0.11 0.21 -0.75 4.58 3.93 1ct6A9 CYS 1 HB2 0.00 -0.06 0.25 -0.04 2.97 3.11 1ct6A9 CYS 1 HB3 0.00 0.05 0.05 -0.04 2.97 3.03 1ct6A9 GLY 2 H 0.00 0.08 -0.03 -0.55 8.43 7.94 1ct6A9 GLY 2 HA2 0.00 -0.03 0.37 -0.51 4.01 3.84 1ct6A9 GLY 2 HA3 0.00 0.08 0.27 -0.51 4.01 3.86 1ct6A9 GLY 3 H 0.00 0.13 0.06 -0.55 8.43 8.08 1ct6A9 GLY 3 HA2 0.00 0.07 0.28 -0.51 4.01 3.85 1ct6A9 GLY 3 HA3 0.00 0.04 0.37 -0.51 4.01 3.90 1ct6A9 ILE 4 H 0.00 0.13 0.18 -0.55 8.25 8.00 1ct6A9 ILE 4 HA 0.00 0.07 0.51 -0.75 4.18 4.00 1ct6A9 ILE 4 HB 0.00 0.02 0.10 -0.04 1.89 1.97 1ct6A9 ILE 4 HG12 0.00 0.02 0.05 -0.04 1.49 1.52 1ct6A9 ILE 4 HG13 0.00 0.01 0.06 -0.04 1.21 1.23 1ct6A9 ILE 4 HG23 0.00 0.01 0.03 -0.04 0.93 0.92 1ct6A9 ILE 4 HD13 0.00 -0.02 0.07 -0.04 0.88 0.89 1ct6A9 ARG 5 H 0.00 0.19 -0.54 -0.55 8.46 7.56 1ct6A9 ARG 5 HA 0.00 0.05 0.59 -0.75 4.34 4.22 1ct6A9 ARG 5 HB2 0.00 0.03 -0.25 -0.04 1.90 1.65 1ct6A9 ARG 5 HB3 0.00 -0.05 -0.02 -0.04 1.80 1.68 1ct6A9 ARG 5 HG2 0.00 -0.05 -0.05 -0.04 1.67 1.53 1ct6A9 ARG 5 HG3 0.00 0.15 -0.17 -0.04 1.67 1.61 1ct6A9 ARG 5 HD2 0.00 -0.03 0.10 -0.04 3.22 3.25 1ct6A9 ARG 5 HD3 0.00 -0.00 0.05 -0.04 3.22 3.23 1ct6A9 GLY 6 H 0.00 0.10 0.05 -0.55 8.43 8.03 1ct6A9 GLY 6 HA2 0.00 0.03 0.40 -0.51 4.01 3.93 1ct6A9 GLY 6 HA3 0.00 0.02 0.27 -0.51 4.01 3.79 1ct6A9 GLU 7 H 0.00 0.01 0.10 -0.55 8.60 8.17 1ct6A9 GLU 7 HA 0.00 0.12 0.61 -0.75 4.29 4.27 1ct6A9 GLU 7 HB2 0.00 0.12 -0.28 -0.04 2.09 1.89 1ct6A9 GLU 7 HB3 0.00 -0.01 -0.03 -0.04 1.99 1.91 1ct6A9 GLU 7 HG2 0.00 -0.02 -0.04 -0.04 2.34 2.24 1ct6A9 GLU 7 HG3 0.00 -0.02 -0.09 -0.04 2.34 2.19 1ct6A9 ARG 8 H 0.00 0.06 0.00 -0.55 8.46 7.97 1ct6A9 ARG 8 HA 0.00 0.11 0.60 -0.75 4.34 4.29 1ct6A9 ARG 8 HB2 0.00 0.09 -0.14 -0.04 1.90 1.81 1ct6A9 ARG 8 HB3 0.00 -0.03 0.08 -0.04 1.80 1.81 1ct6A9 ARG 8 HG2 0.00 -0.01 -0.11 -0.04 1.67 1.51 1ct6A9 ARG 8 HG3 0.00 0.03 0.04 -0.04 1.67 1.70 1ct6A9 ARG 8 HD2 0.00 0.00 -0.01 -0.04 3.22 3.17 1ct6A9 ARG 8 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 1ct6A9 GLY 9 H 0.00 0.14 -0.01 -0.55 8.43 8.02 1ct6A9 GLY 9 HA2 0.00 0.38 0.44 -0.51 4.01 4.32 1ct6A9 GLY 9 HA3 0.00 0.02 0.22 -0.51 4.01 3.74