============================================================================= 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 ============================================================================= 1ct6A10 CYS 1 HA 0.00 -0.02 0.21 -0.75 4.58 4.01 1ct6A10 CYS 1 HB2 0.00 0.03 0.16 -0.04 2.97 3.12 1ct6A10 CYS 1 HB3 0.00 -0.03 0.02 -0.04 2.97 2.91 1ct6A10 GLY 2 H 0.00 0.48 0.17 -0.55 8.43 8.54 1ct6A10 GLY 2 HA2 0.00 -0.30 0.06 -0.51 4.01 3.26 1ct6A10 GLY 2 HA3 0.00 -0.03 0.29 -0.51 4.01 3.76 1ct6A10 GLY 3 H 0.00 -0.10 0.02 -0.55 8.43 7.80 1ct6A10 GLY 3 HA2 0.00 0.12 0.36 -0.51 4.01 3.98 1ct6A10 GLY 3 HA3 0.00 0.11 0.59 -0.51 4.01 4.19 1ct6A10 ILE 4 H 0.00 0.28 0.23 -0.55 8.25 8.21 1ct6A10 ILE 4 HA 0.00 0.20 0.63 -0.75 4.18 4.25 1ct6A10 ILE 4 HB 0.00 -0.02 -0.05 -0.04 1.89 1.78 1ct6A10 ILE 4 HG12 0.00 0.04 0.06 -0.04 1.49 1.55 1ct6A10 ILE 4 HG13 0.00 -0.01 0.03 -0.04 1.21 1.19 1ct6A10 ILE 4 HG23 0.00 0.01 -0.01 -0.04 0.93 0.89 1ct6A10 ILE 4 HD13 0.00 0.00 0.08 -0.04 0.88 0.92 1ct6A10 ARG 5 H 0.00 0.18 -0.35 -0.55 8.46 7.74 1ct6A10 ARG 5 HA 0.00 0.10 0.52 -0.75 4.34 4.20 1ct6A10 ARG 5 HB2 0.00 0.04 -0.25 -0.04 1.90 1.65 1ct6A10 ARG 5 HB3 0.00 -0.01 0.11 -0.04 1.80 1.86 1ct6A10 ARG 5 HG2 0.00 0.03 0.05 -0.04 1.67 1.71 1ct6A10 ARG 5 HG3 0.00 -0.02 0.00 -0.04 1.67 1.61 1ct6A10 ARG 5 HD2 0.00 0.04 -0.26 -0.04 3.22 2.96 1ct6A10 ARG 5 HD3 0.00 -0.01 -0.05 -0.04 3.22 3.12 1ct6A10 GLY 6 H 0.00 0.21 -0.18 -0.55 8.43 7.91 1ct6A10 GLY 6 HA2 0.00 0.09 0.22 -0.51 4.01 3.81 1ct6A10 GLY 6 HA3 0.00 0.13 0.38 -0.51 4.01 4.01 1ct6A10 GLU 7 H 0.00 0.01 -0.29 -0.55 8.60 7.78 1ct6A10 GLU 7 HA 0.00 0.13 0.49 -0.75 4.29 4.16 1ct6A10 GLU 7 HB2 0.00 0.12 -0.18 -0.04 2.09 1.99 1ct6A10 GLU 7 HB3 0.00 -0.00 0.02 -0.04 1.99 1.97 1ct6A10 GLU 7 HG2 0.00 0.00 -0.12 -0.04 2.34 2.18 1ct6A10 GLU 7 HG3 0.00 0.00 0.03 -0.04 2.34 2.33 1ct6A10 ARG 8 H 0.00 0.28 0.04 -0.55 8.46 8.23 1ct6A10 ARG 8 HA 0.00 0.03 0.61 -0.75 4.34 4.23 1ct6A10 ARG 8 HB2 0.00 0.12 -0.14 -0.04 1.90 1.84 1ct6A10 ARG 8 HB3 0.00 0.00 0.08 -0.04 1.80 1.84 1ct6A10 ARG 8 HG2 0.00 0.00 -0.10 -0.04 1.67 1.53 1ct6A10 ARG 8 HG3 0.00 0.01 0.07 -0.04 1.67 1.72 1ct6A10 ARG 8 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1ct6A10 ARG 8 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.17 1ct6A10 GLY 9 H 0.00 -0.09 0.11 -0.55 8.43 7.91 1ct6A10 GLY 9 HA2 0.00 0.14 0.22 -0.51 4.01 3.85 1ct6A10 GLY 9 HA3 0.00 0.22 0.25 -0.51 4.01 3.97