============================================================================= 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 ============================================================================= 1ct6A1 CYS 1 HA 0.00 -0.12 0.17 -0.75 4.58 3.88 1ct6A1 CYS 1 HB2 0.00 0.01 0.06 -0.04 2.97 3.00 1ct6A1 CYS 1 HB3 0.00 0.06 -0.03 -0.04 2.97 2.96 1ct6A1 GLY 2 H 0.00 0.07 -0.08 -0.55 8.43 7.87 1ct6A1 GLY 2 HA2 0.00 0.22 0.31 -0.51 4.01 4.03 1ct6A1 GLY 2 HA3 0.00 0.03 0.24 -0.51 4.01 3.76 1ct6A1 GLY 3 H 0.00 0.21 0.01 -0.55 8.43 8.11 1ct6A1 GLY 3 HA2 0.00 0.08 0.36 -0.51 4.01 3.94 1ct6A1 GLY 3 HA3 0.00 0.08 0.58 -0.51 4.01 4.16 1ct6A1 ILE 4 H 0.00 0.30 0.26 -0.55 8.25 8.26 1ct6A1 ILE 4 HA 0.00 0.18 0.65 -0.75 4.18 4.25 1ct6A1 ILE 4 HB 0.00 0.02 0.09 -0.04 1.89 1.95 1ct6A1 ILE 4 HG12 0.00 -0.07 -0.16 -0.04 1.49 1.22 1ct6A1 ILE 4 HG13 0.00 0.01 -0.01 -0.04 1.21 1.17 1ct6A1 ILE 4 HG23 0.00 0.00 0.09 -0.04 0.93 0.98 1ct6A1 ILE 4 HD13 0.00 0.05 -0.05 -0.04 0.88 0.84 1ct6A1 ARG 5 H 0.00 0.23 -0.39 -0.55 8.46 7.74 1ct6A1 ARG 5 HA 0.00 0.10 0.56 -0.75 4.34 4.26 1ct6A1 ARG 5 HB2 0.00 0.10 -0.23 -0.04 1.90 1.72 1ct6A1 ARG 5 HB3 0.00 0.04 0.06 -0.04 1.80 1.85 1ct6A1 ARG 5 HG2 0.00 -0.15 -0.11 -0.04 1.67 1.37 1ct6A1 ARG 5 HG3 0.00 0.06 -0.02 -0.04 1.67 1.67 1ct6A1 ARG 5 HD2 0.00 0.07 -0.01 -0.04 3.22 3.24 1ct6A1 ARG 5 HD3 0.00 -0.02 0.00 -0.04 3.22 3.17 1ct6A1 GLY 6 H 0.00 0.19 -0.10 -0.55 8.43 7.97 1ct6A1 GLY 6 HA2 0.00 0.21 0.57 -0.51 4.01 4.27 1ct6A1 GLY 6 HA3 0.00 0.04 0.33 -0.51 4.01 3.86 1ct6A1 GLU 7 H 0.00 0.31 -0.05 -0.55 8.60 8.32 1ct6A1 GLU 7 HA 0.00 0.13 0.51 -0.75 4.29 4.18 1ct6A1 GLU 7 HB2 0.00 0.01 0.02 -0.04 2.09 2.09 1ct6A1 GLU 7 HB3 0.00 0.16 -0.02 -0.04 1.99 2.09 1ct6A1 GLU 7 HG2 0.00 0.05 -0.12 -0.04 2.34 2.23 1ct6A1 GLU 7 HG3 0.00 -0.07 -0.23 -0.04 2.34 2.00 1ct6A1 ARG 8 H 0.00 0.03 0.01 -0.55 8.46 7.95 1ct6A1 ARG 8 HA 0.00 0.17 0.53 -0.75 4.34 4.29 1ct6A1 ARG 8 HB2 0.00 0.14 -0.13 -0.04 1.90 1.86 1ct6A1 ARG 8 HB3 0.00 -0.13 0.01 -0.04 1.80 1.64 1ct6A1 ARG 8 HG2 0.00 0.05 -0.14 -0.04 1.67 1.54 1ct6A1 ARG 8 HG3 0.00 0.04 0.06 -0.04 1.67 1.73 1ct6A1 ARG 8 HD2 0.00 0.01 -0.01 -0.04 3.22 3.19 1ct6A1 ARG 8 HD3 0.00 -0.05 -0.03 -0.04 3.22 3.10 1ct6A1 GLY 9 H 0.00 0.04 0.05 -0.55 8.43 7.98 1ct6A1 GLY 9 HA2 0.00 0.04 0.18 -0.51 4.01 3.72 1ct6A1 GLY 9 HA3 0.00 0.23 0.56 -0.51 4.01 4.29