============================================================================= 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 ============================================================================= 1ct6A7 CYS 1 HA 0.00 -0.29 0.30 -0.75 4.58 3.84 1ct6A7 CYS 1 HB2 0.00 -0.03 0.00 -0.04 2.97 2.91 1ct6A7 CYS 1 HB3 0.00 -0.00 0.04 -0.04 2.97 2.96 1ct6A7 GLY 2 H 0.00 0.18 0.25 -0.55 8.43 8.31 1ct6A7 GLY 2 HA2 0.00 0.09 0.62 -0.51 4.01 4.21 1ct6A7 GLY 2 HA3 0.00 -0.05 0.38 -0.51 4.01 3.82 1ct6A7 GLY 3 H 0.00 0.39 0.05 -0.55 8.43 8.33 1ct6A7 GLY 3 HA2 0.00 0.06 0.35 -0.51 4.01 3.91 1ct6A7 GLY 3 HA3 0.00 0.01 0.49 -0.51 4.01 4.00 1ct6A7 ILE 4 H 0.00 0.25 0.26 -0.55 8.25 8.21 1ct6A7 ILE 4 HA 0.00 0.18 0.64 -0.75 4.18 4.25 1ct6A7 ILE 4 HB 0.00 0.01 0.18 -0.04 1.89 2.04 1ct6A7 ILE 4 HG12 0.00 -0.02 0.04 -0.04 1.49 1.47 1ct6A7 ILE 4 HG13 0.00 0.03 -0.02 -0.04 1.21 1.18 1ct6A7 ILE 4 HG23 0.00 0.01 -0.08 -0.04 0.93 0.82 1ct6A7 ILE 4 HD13 0.00 -0.00 0.02 -0.04 0.88 0.86 1ct6A7 ARG 5 H 0.00 0.25 -0.30 -0.55 8.46 7.86 1ct6A7 ARG 5 HA 0.00 0.08 0.60 -0.75 4.34 4.26 1ct6A7 ARG 5 HB2 0.00 -0.00 0.03 -0.04 1.90 1.89 1ct6A7 ARG 5 HB3 0.00 0.08 -0.13 -0.04 1.80 1.72 1ct6A7 ARG 5 HG2 0.00 -0.02 -0.03 -0.04 1.67 1.58 1ct6A7 ARG 5 HG3 0.00 0.00 -0.12 -0.04 1.67 1.51 1ct6A7 ARG 5 HD2 0.00 -0.01 -0.05 -0.04 3.22 3.12 1ct6A7 ARG 5 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.12 1ct6A7 GLY 6 H 0.00 0.14 0.08 -0.55 8.43 8.11 1ct6A7 GLY 6 HA2 0.00 0.05 0.40 -0.51 4.01 3.95 1ct6A7 GLY 6 HA3 0.00 0.04 0.33 -0.51 4.01 3.87 1ct6A7 GLU 7 H 0.00 0.20 0.29 -0.55 8.60 8.54 1ct6A7 GLU 7 HA 0.00 0.08 0.57 -0.75 4.29 4.18 1ct6A7 GLU 7 HB2 0.00 0.11 -0.23 -0.04 2.09 1.93 1ct6A7 GLU 7 HB3 0.00 -0.01 0.03 -0.04 1.99 1.97 1ct6A7 GLU 7 HG2 0.00 0.02 -0.05 -0.04 2.34 2.27 1ct6A7 GLU 7 HG3 0.00 -0.07 -0.18 -0.04 2.34 2.05 1ct6A7 ARG 8 H 0.00 0.16 -0.06 -0.55 8.46 8.01 1ct6A7 ARG 8 HA 0.00 0.12 0.56 -0.75 4.34 4.26 1ct6A7 ARG 8 HB2 0.00 0.13 -0.17 -0.04 1.90 1.82 1ct6A7 ARG 8 HB3 0.00 -0.04 0.07 -0.04 1.80 1.79 1ct6A7 ARG 8 HG2 0.00 0.05 0.05 -0.04 1.67 1.72 1ct6A7 ARG 8 HG3 0.00 0.01 0.00 -0.04 1.67 1.64 1ct6A7 ARG 8 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.12 1ct6A7 ARG 8 HD3 0.00 0.01 -0.27 -0.04 3.22 2.92 1ct6A7 GLY 9 H 0.00 0.18 -0.03 -0.55 8.43 8.03 1ct6A7 GLY 9 HA2 0.00 0.10 0.18 -0.51 4.01 3.78 1ct6A7 GLY 9 HA3 0.00 0.12 0.31 -0.51 4.01 3.94