============================================================================= 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 ============================================================================= 1ct6A6 CYS 1 HA 0.00 -0.11 0.18 -0.75 4.58 3.89 1ct6A6 CYS 1 HB2 0.00 -0.04 0.08 -0.04 2.97 2.97 1ct6A6 CYS 1 HB3 0.00 0.09 0.17 -0.04 2.97 3.20 1ct6A6 GLY 2 H 0.00 0.09 -0.09 -0.55 8.43 7.88 1ct6A6 GLY 2 HA2 0.00 0.24 0.09 -0.51 4.01 3.83 1ct6A6 GLY 2 HA3 0.00 0.01 0.22 -0.51 4.01 3.73 1ct6A6 GLY 3 H 0.00 0.19 0.02 -0.55 8.43 8.10 1ct6A6 GLY 3 HA2 0.00 0.05 0.36 -0.51 4.01 3.91 1ct6A6 GLY 3 HA3 0.00 0.03 0.57 -0.51 4.01 4.10 1ct6A6 ILE 4 H 0.00 0.26 0.26 -0.55 8.25 8.22 1ct6A6 ILE 4 HA 0.00 0.17 0.67 -0.75 4.18 4.27 1ct6A6 ILE 4 HB 0.00 0.01 0.19 -0.04 1.89 2.05 1ct6A6 ILE 4 HG12 0.00 0.03 -0.03 -0.04 1.49 1.44 1ct6A6 ILE 4 HG13 0.00 -0.01 0.03 -0.04 1.21 1.19 1ct6A6 ILE 4 HG23 0.00 0.00 -0.06 -0.04 0.93 0.83 1ct6A6 ILE 4 HD13 0.00 0.01 0.05 -0.04 0.88 0.90 1ct6A6 ARG 5 H 0.00 0.26 -0.39 -0.55 8.46 7.77 1ct6A6 ARG 5 HA 0.00 0.06 0.63 -0.75 4.34 4.27 1ct6A6 ARG 5 HB2 0.00 0.05 0.11 -0.04 1.90 2.02 1ct6A6 ARG 5 HB3 0.00 -0.02 0.06 -0.04 1.80 1.80 1ct6A6 ARG 5 HG2 0.00 -0.04 -0.37 -0.04 1.67 1.22 1ct6A6 ARG 5 HG3 0.00 -0.03 -0.04 -0.04 1.67 1.56 1ct6A6 ARG 5 HD2 0.00 -0.05 0.03 -0.04 3.22 3.16 1ct6A6 ARG 5 HD3 0.00 0.12 0.16 -0.04 3.22 3.46 1ct6A6 GLY 6 H 0.00 0.11 -0.06 -0.55 8.43 7.93 1ct6A6 GLY 6 HA2 0.00 0.02 0.28 -0.51 4.01 3.80 1ct6A6 GLY 6 HA3 0.00 0.14 0.47 -0.51 4.01 4.10 1ct6A6 GLU 7 H 0.00 0.19 0.08 -0.55 8.60 8.33 1ct6A6 GLU 7 HA 0.00 0.06 0.60 -0.75 4.29 4.20 1ct6A6 GLU 7 HB2 0.00 -0.03 0.05 -0.04 2.09 2.07 1ct6A6 GLU 7 HB3 0.00 -0.00 -0.01 -0.04 1.99 1.94 1ct6A6 GLU 7 HG2 0.00 0.04 0.03 -0.04 2.34 2.36 1ct6A6 GLU 7 HG3 0.00 -0.01 -0.39 -0.04 2.34 1.90 1ct6A6 ARG 8 H 0.00 0.29 -0.03 -0.55 8.46 8.17 1ct6A6 ARG 8 HA 0.00 -0.01 0.58 -0.75 4.34 4.16 1ct6A6 ARG 8 HB2 0.00 0.01 -0.10 -0.04 1.90 1.77 1ct6A6 ARG 8 HB3 0.00 0.14 0.14 -0.04 1.80 2.03 1ct6A6 ARG 8 HG2 0.00 -0.01 -0.07 -0.04 1.67 1.55 1ct6A6 ARG 8 HG3 0.00 -0.03 0.06 -0.04 1.67 1.66 1ct6A6 ARG 8 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 1ct6A6 ARG 8 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 1ct6A6 GLY 9 H 0.00 0.11 -0.01 -0.55 8.43 7.98 1ct6A6 GLY 9 HA2 0.00 0.11 0.24 -0.51 4.01 3.85 1ct6A6 GLY 9 HA3 0.00 0.14 0.22 -0.51 4.01 3.87