============================================================================= 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 ============================================================================= 1ct6A4 CYS 1 HA 0.00 -0.02 0.22 -0.75 4.58 4.03 1ct6A4 CYS 1 HB2 0.00 -0.03 0.04 -0.04 2.97 2.94 1ct6A4 CYS 1 HB3 0.00 -0.03 0.08 -0.04 2.97 2.97 1ct6A4 GLY 2 H 0.00 0.29 -0.02 -0.55 8.43 8.15 1ct6A4 GLY 2 HA2 0.00 -0.19 0.29 -0.51 4.01 3.60 1ct6A4 GLY 2 HA3 0.00 0.22 0.47 -0.51 4.01 4.20 1ct6A4 GLY 3 H 0.00 -0.12 -0.12 -0.55 8.43 7.65 1ct6A4 GLY 3 HA2 0.00 0.10 0.30 -0.51 4.01 3.90 1ct6A4 GLY 3 HA3 0.00 0.05 0.31 -0.51 4.01 3.86 1ct6A4 ILE 4 H 0.00 0.27 0.34 -0.55 8.25 8.31 1ct6A4 ILE 4 HA 0.00 0.07 0.49 -0.75 4.18 3.99 1ct6A4 ILE 4 HB 0.00 -0.03 0.15 -0.04 1.89 1.97 1ct6A4 ILE 4 HG12 0.00 -0.01 0.05 -0.04 1.49 1.49 1ct6A4 ILE 4 HG13 0.00 0.01 0.09 -0.04 1.21 1.27 1ct6A4 ILE 4 HG23 0.00 0.04 0.01 -0.04 0.93 0.94 1ct6A4 ILE 4 HD13 0.00 -0.00 0.07 -0.04 0.88 0.91 1ct6A4 ARG 5 H 0.00 0.09 -1.26 -0.55 8.46 6.74 1ct6A4 ARG 5 HA 0.00 0.13 0.58 -0.75 4.34 4.30 1ct6A4 ARG 5 HB2 0.00 -0.07 0.05 -0.04 1.90 1.84 1ct6A4 ARG 5 HB3 0.00 0.02 0.05 -0.04 1.80 1.82 1ct6A4 ARG 5 HG2 0.00 0.04 -0.01 -0.04 1.67 1.65 1ct6A4 ARG 5 HG3 0.00 -0.00 -0.43 -0.04 1.67 1.20 1ct6A4 ARG 5 HD2 0.00 0.00 -0.02 -0.04 3.22 3.16 1ct6A4 ARG 5 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.13 1ct6A4 GLY 6 H 0.00 0.23 -0.09 -0.55 8.43 8.03 1ct6A4 GLY 6 HA2 0.00 0.05 0.26 -0.51 4.01 3.81 1ct6A4 GLY 6 HA3 0.00 0.07 0.51 -0.51 4.01 4.08 1ct6A4 GLU 7 H 0.00 0.24 0.01 -0.55 8.60 8.30 1ct6A4 GLU 7 HA 0.00 -0.10 0.48 -0.75 4.29 3.91 1ct6A4 GLU 7 HB2 0.00 0.16 -0.08 -0.04 2.09 2.13 1ct6A4 GLU 7 HB3 0.00 -0.00 0.05 -0.04 1.99 2.00 1ct6A4 GLU 7 HG2 0.00 0.02 -0.01 -0.04 2.34 2.31 1ct6A4 GLU 7 HG3 0.00 -0.03 -0.14 -0.04 2.34 2.13 1ct6A4 ARG 8 H 0.00 -0.08 -0.06 -0.55 8.46 7.77 1ct6A4 ARG 8 HA 0.00 0.11 0.57 -0.75 4.34 4.26 1ct6A4 ARG 8 HB2 0.00 0.18 0.01 -0.04 1.90 2.04 1ct6A4 ARG 8 HB3 0.00 0.03 0.09 -0.04 1.80 1.88 1ct6A4 ARG 8 HG2 0.00 0.02 0.09 -0.04 1.67 1.74 1ct6A4 ARG 8 HG3 0.00 -0.08 -0.37 -0.04 1.67 1.18 1ct6A4 ARG 8 HD2 0.00 -0.04 -0.04 -0.04 3.22 3.10 1ct6A4 ARG 8 HD3 0.00 0.13 -0.07 -0.04 3.22 3.23 1ct6A4 GLY 9 H 0.00 0.19 -0.02 -0.55 8.43 8.06 1ct6A4 GLY 9 HA2 0.00 0.07 0.18 -0.51 4.01 3.75 1ct6A4 GLY 9 HA3 0.00 0.21 0.40 -0.51 4.01 4.11