============================================================================= 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 ============================================================================= 1ct6A5 CYS 1 HA 0.00 -0.10 0.24 -0.75 4.58 3.97 1ct6A5 CYS 1 HB2 0.00 0.12 0.04 -0.04 2.97 3.09 1ct6A5 CYS 1 HB3 0.00 -0.04 0.07 -0.04 2.97 2.96 1ct6A5 GLY 2 H 0.00 0.15 0.08 -0.55 8.43 8.12 1ct6A5 GLY 2 HA2 0.00 -0.12 0.24 -0.51 4.01 3.62 1ct6A5 GLY 2 HA3 0.00 0.14 0.23 -0.51 4.01 3.88 1ct6A5 GLY 3 H 0.00 0.05 -0.43 -0.55 8.43 7.50 1ct6A5 GLY 3 HA2 0.00 0.05 0.24 -0.51 4.01 3.79 1ct6A5 GLY 3 HA3 0.00 0.09 0.32 -0.51 4.01 3.91 1ct6A5 ILE 4 H 0.00 0.28 0.30 -0.55 8.25 8.28 1ct6A5 ILE 4 HA 0.00 0.08 0.48 -0.75 4.18 3.98 1ct6A5 ILE 4 HB 0.00 0.01 0.10 -0.04 1.89 1.96 1ct6A5 ILE 4 HG12 0.00 -0.02 0.03 -0.04 1.49 1.47 1ct6A5 ILE 4 HG13 0.00 0.02 0.12 -0.04 1.21 1.31 1ct6A5 ILE 4 HG23 0.00 -0.00 0.06 -0.04 0.93 0.94 1ct6A5 ILE 4 HD13 0.00 0.01 -0.09 -0.04 0.88 0.76 1ct6A5 ARG 5 H 0.00 0.06 -1.26 -0.55 8.46 6.72 1ct6A5 ARG 5 HA 0.00 0.11 0.39 -0.75 4.34 4.09 1ct6A5 ARG 5 HB2 0.00 0.10 -0.22 -0.04 1.90 1.74 1ct6A5 ARG 5 HB3 0.00 -0.05 0.02 -0.04 1.80 1.72 1ct6A5 ARG 5 HG2 0.00 -0.01 -0.09 -0.04 1.67 1.53 1ct6A5 ARG 5 HG3 0.00 0.02 0.01 -0.04 1.67 1.66 1ct6A5 ARG 5 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1ct6A5 ARG 5 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 1ct6A5 GLY 6 H 0.00 0.28 -0.15 -0.55 8.43 8.01 1ct6A5 GLY 6 HA2 0.00 0.05 0.23 -0.51 4.01 3.77 1ct6A5 GLY 6 HA3 0.00 0.20 0.67 -0.51 4.01 4.37 1ct6A5 GLU 7 H 0.00 0.38 0.12 -0.55 8.60 8.55 1ct6A5 GLU 7 HA 0.00 0.13 0.60 -0.75 4.29 4.26 1ct6A5 GLU 7 HB2 0.00 0.12 -0.19 -0.04 2.09 1.98 1ct6A5 GLU 7 HB3 0.00 0.04 0.01 -0.04 1.99 2.00 1ct6A5 GLU 7 HG2 0.00 -0.11 -0.10 -0.04 2.34 2.09 1ct6A5 GLU 7 HG3 0.00 0.03 0.05 -0.04 2.34 2.39 1ct6A5 ARG 8 H 0.00 0.22 0.01 -0.55 8.46 8.14 1ct6A5 ARG 8 HA 0.00 0.16 0.59 -0.75 4.34 4.34 1ct6A5 ARG 8 HB2 0.00 0.00 -0.17 -0.04 1.90 1.69 1ct6A5 ARG 8 HB3 0.00 -0.05 0.03 -0.04 1.80 1.75 1ct6A5 ARG 8 HG2 0.00 0.02 -0.10 -0.04 1.67 1.54 1ct6A5 ARG 8 HG3 0.00 0.07 0.02 -0.04 1.67 1.71 1ct6A5 ARG 8 HD2 0.00 -0.04 -0.10 -0.04 3.22 3.04 1ct6A5 ARG 8 HD3 0.00 0.02 -0.06 -0.04 3.22 3.14 1ct6A5 GLY 9 H 0.00 0.18 -0.01 -0.55 8.43 8.05 1ct6A5 GLY 9 HA2 0.00 0.11 0.19 -0.51 4.01 3.81 1ct6A5 GLY 9 HA3 0.00 0.12 0.30 -0.51 4.01 3.92