============================================================================= 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 ============================================================================= 1ct6A11 CYS 1 HA 0.00 -0.12 0.24 -0.75 4.58 3.95 1ct6A11 CYS 1 HB2 0.00 -0.06 0.09 -0.04 2.97 2.96 1ct6A11 CYS 1 HB3 0.00 0.12 0.04 -0.04 2.97 3.09 1ct6A11 GLY 2 H 0.00 0.05 0.10 -0.55 8.43 8.03 1ct6A11 GLY 2 HA2 0.00 0.26 0.39 -0.51 4.01 4.15 1ct6A11 GLY 2 HA3 0.00 -0.04 0.31 -0.51 4.01 3.77 1ct6A11 GLY 3 H 0.00 0.21 0.07 -0.55 8.43 8.17 1ct6A11 GLY 3 HA2 0.00 0.05 0.37 -0.51 4.01 3.92 1ct6A11 GLY 3 HA3 0.00 0.05 0.57 -0.51 4.01 4.13 1ct6A11 ILE 4 H 0.00 0.30 0.26 -0.55 8.25 8.26 1ct6A11 ILE 4 HA 0.00 0.17 0.63 -0.75 4.18 4.23 1ct6A11 ILE 4 HB 0.00 -0.01 -0.03 -0.04 1.89 1.82 1ct6A11 ILE 4 HG12 0.00 -0.00 0.13 -0.04 1.49 1.58 1ct6A11 ILE 4 HG13 0.00 0.02 0.10 -0.04 1.21 1.29 1ct6A11 ILE 4 HG23 0.00 0.01 0.01 -0.04 0.93 0.90 1ct6A11 ILE 4 HD13 0.00 -0.00 0.02 -0.04 0.88 0.85 1ct6A11 ARG 5 H 0.00 0.25 -0.43 -0.55 8.46 7.73 1ct6A11 ARG 5 HA 0.00 0.05 0.56 -0.75 4.34 4.20 1ct6A11 ARG 5 HB2 0.00 0.02 0.09 -0.04 1.90 1.98 1ct6A11 ARG 5 HB3 0.00 -0.00 0.04 -0.04 1.80 1.80 1ct6A11 ARG 5 HG2 0.00 0.05 0.02 -0.04 1.67 1.70 1ct6A11 ARG 5 HG3 0.00 -0.04 -0.39 -0.04 1.67 1.20 1ct6A11 ARG 5 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 1ct6A11 ARG 5 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.16 1ct6A11 GLY 6 H 0.00 0.10 -0.20 -0.55 8.43 7.78 1ct6A11 GLY 6 HA2 0.00 -0.03 0.28 -0.51 4.01 3.75 1ct6A11 GLY 6 HA3 0.00 0.42 0.62 -0.51 4.01 4.54 1ct6A11 GLU 7 H 0.00 0.21 0.07 -0.55 8.60 8.34 1ct6A11 GLU 7 HA 0.00 0.11 0.59 -0.75 4.29 4.24 1ct6A11 GLU 7 HB2 0.00 0.08 -0.29 -0.04 2.09 1.84 1ct6A11 GLU 7 HB3 0.00 -0.02 -0.02 -0.04 1.99 1.91 1ct6A11 GLU 7 HG2 0.00 -0.08 -0.16 -0.04 2.34 2.06 1ct6A11 GLU 7 HG3 0.00 0.04 0.00 -0.04 2.34 2.34 1ct6A11 ARG 8 H 0.00 0.21 -0.04 -0.55 8.46 8.07 1ct6A11 ARG 8 HA 0.00 0.05 0.57 -0.75 4.34 4.21 1ct6A11 ARG 8 HB2 0.00 0.05 -0.18 -0.04 1.90 1.72 1ct6A11 ARG 8 HB3 0.00 0.03 0.08 -0.04 1.80 1.86 1ct6A11 ARG 8 HG2 0.00 -0.01 0.06 -0.04 1.67 1.68 1ct6A11 ARG 8 HG3 0.00 -0.00 0.00 -0.04 1.67 1.63 1ct6A11 ARG 8 HD2 0.00 0.01 -0.26 -0.04 3.22 2.93 1ct6A11 ARG 8 HD3 0.00 -0.02 -0.05 -0.04 3.22 3.11 1ct6A11 GLY 9 H 0.00 0.12 -0.02 -0.55 8.43 7.98 1ct6A11 GLY 9 HA2 0.00 0.19 0.47 -0.51 4.01 4.16 1ct6A11 GLY 9 HA3 0.00 0.05 0.17 -0.51 4.01 3.72