============================================================================= 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 ============================================================================= 1ct6A8 CYS 1 HA 0.00 -0.07 0.11 -0.75 4.58 3.87 1ct6A8 CYS 1 HB2 0.00 -0.02 0.06 -0.04 2.97 2.97 1ct6A8 CYS 1 HB3 0.00 -0.03 -0.07 -0.04 2.97 2.83 1ct6A8 GLY 2 H 0.00 0.15 -0.25 -0.55 8.43 7.78 1ct6A8 GLY 2 HA2 0.00 0.12 0.43 -0.51 4.01 4.05 1ct6A8 GLY 2 HA3 0.00 -0.12 0.25 -0.51 4.01 3.63 1ct6A8 GLY 3 H 0.00 0.22 0.05 -0.55 8.43 8.15 1ct6A8 GLY 3 HA2 0.00 0.08 0.36 -0.51 4.01 3.94 1ct6A8 GLY 3 HA3 0.00 -0.01 0.58 -0.51 4.01 4.07 1ct6A8 ILE 4 H 0.00 0.12 0.24 -0.55 8.25 8.07 1ct6A8 ILE 4 HA 0.00 0.19 0.65 -0.75 4.18 4.26 1ct6A8 ILE 4 HB 0.00 0.01 -0.07 -0.04 1.89 1.80 1ct6A8 ILE 4 HG12 0.00 0.01 0.04 -0.04 1.49 1.50 1ct6A8 ILE 4 HG13 0.00 0.03 0.12 -0.04 1.21 1.32 1ct6A8 ILE 4 HG23 0.00 -0.00 -0.02 -0.04 0.93 0.86 1ct6A8 ILE 4 HD13 0.00 -0.00 0.01 -0.04 0.88 0.84 1ct6A8 ARG 5 H 0.00 0.22 0.07 -0.55 8.46 8.20 1ct6A8 ARG 5 HA 0.00 0.13 0.61 -0.75 4.34 4.33 1ct6A8 ARG 5 HB2 0.00 -0.08 0.06 -0.04 1.90 1.84 1ct6A8 ARG 5 HB3 0.00 0.03 0.01 -0.04 1.80 1.80 1ct6A8 ARG 5 HG2 0.00 0.07 0.08 -0.04 1.67 1.78 1ct6A8 ARG 5 HG3 0.00 -0.03 -0.36 -0.04 1.67 1.24 1ct6A8 ARG 5 HD2 0.00 -0.00 -0.03 -0.04 3.22 3.15 1ct6A8 ARG 5 HD3 0.00 -0.03 -0.03 -0.04 3.22 3.11 1ct6A8 GLY 6 H 0.00 0.07 0.10 -0.55 8.43 8.05 1ct6A8 GLY 6 HA2 0.00 0.15 0.64 -0.51 4.01 4.29 1ct6A8 GLY 6 HA3 0.00 0.02 0.32 -0.51 4.01 3.84 1ct6A8 GLU 7 H 0.00 0.23 -0.06 -0.55 8.60 8.23 1ct6A8 GLU 7 HA 0.00 0.09 0.56 -0.75 4.29 4.18 1ct6A8 GLU 7 HB2 0.00 0.06 -0.22 -0.04 2.09 1.90 1ct6A8 GLU 7 HB3 0.00 -0.08 -0.23 -0.04 1.99 1.63 1ct6A8 GLU 7 HG2 0.00 -0.02 -0.17 -0.04 2.34 2.11 1ct6A8 GLU 7 HG3 0.00 0.05 -0.01 -0.04 2.34 2.34 1ct6A8 ARG 8 H 0.00 0.21 -0.09 -0.55 8.46 8.03 1ct6A8 ARG 8 HA 0.00 0.09 0.63 -0.75 4.34 4.30 1ct6A8 ARG 8 HB2 0.00 -0.01 0.06 -0.04 1.90 1.91 1ct6A8 ARG 8 HB3 0.00 0.02 0.06 -0.04 1.80 1.83 1ct6A8 ARG 8 HG2 0.00 -0.01 0.12 -0.04 1.67 1.74 1ct6A8 ARG 8 HG3 0.00 -0.04 -0.23 -0.04 1.67 1.36 1ct6A8 ARG 8 HD2 0.00 -0.07 0.02 -0.04 3.22 3.13 1ct6A8 ARG 8 HD3 0.00 0.17 0.09 -0.04 3.22 3.44 1ct6A8 GLY 9 H 0.00 0.18 -0.03 -0.55 8.43 8.03 1ct6A8 GLY 9 HA2 0.00 0.05 0.17 -0.51 4.01 3.73 1ct6A8 GLY 9 HA3 0.00 0.19 0.42 -0.51 4.01 4.10