============================================================================= 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 ============================================================================= 1ct6A2 CYS 1 HA 0.00 -0.09 0.19 -0.75 4.58 3.92 1ct6A2 CYS 1 HB2 0.00 -0.02 0.06 -0.04 2.97 2.97 1ct6A2 CYS 1 HB3 0.00 -0.00 0.13 -0.04 2.97 3.05 1ct6A2 GLY 2 H 0.00 0.04 -0.03 -0.55 8.43 7.90 1ct6A2 GLY 2 HA2 0.00 0.16 0.44 -0.51 4.01 4.10 1ct6A2 GLY 2 HA3 0.00 0.24 0.51 -0.51 4.01 4.25 1ct6A2 GLY 3 H 0.00 0.22 -0.03 -0.55 8.43 8.08 1ct6A2 GLY 3 HA2 0.00 0.05 0.29 -0.51 4.01 3.84 1ct6A2 GLY 3 HA3 0.00 0.02 0.35 -0.51 4.01 3.86 1ct6A2 ILE 4 H 0.00 0.24 0.33 -0.55 8.25 8.28 1ct6A2 ILE 4 HA 0.00 0.05 0.47 -0.75 4.18 3.95 1ct6A2 ILE 4 HB 0.00 -0.04 0.15 -0.04 1.89 1.96 1ct6A2 ILE 4 HG12 0.00 -0.01 0.04 -0.04 1.49 1.48 1ct6A2 ILE 4 HG13 0.00 0.01 0.07 -0.04 1.21 1.25 1ct6A2 ILE 4 HG23 0.00 0.03 0.02 -0.04 0.93 0.94 1ct6A2 ILE 4 HD13 0.00 -0.00 0.07 -0.04 0.88 0.90 1ct6A2 ARG 5 H 0.00 0.16 -1.13 -0.55 8.46 6.93 1ct6A2 ARG 5 HA 0.00 0.03 0.52 -0.75 4.34 4.13 1ct6A2 ARG 5 HB2 0.00 -0.02 -0.00 -0.04 1.90 1.83 1ct6A2 ARG 5 HB3 0.00 0.09 -0.15 -0.04 1.80 1.69 1ct6A2 ARG 5 HG2 0.00 -0.02 -0.08 -0.04 1.67 1.53 1ct6A2 ARG 5 HG3 0.00 0.06 -0.01 -0.04 1.67 1.68 1ct6A2 ARG 5 HD2 0.00 0.03 -0.12 -0.04 3.22 3.09 1ct6A2 ARG 5 HD3 0.00 -0.03 -0.06 -0.04 3.22 3.10 1ct6A2 GLY 6 H 0.00 0.12 -0.01 -0.55 8.43 7.99 1ct6A2 GLY 6 HA2 0.00 -0.02 0.31 -0.51 4.01 3.79 1ct6A2 GLY 6 HA3 0.00 0.12 0.39 -0.51 4.01 4.01 1ct6A2 GLU 7 H 0.00 0.15 -0.05 -0.55 8.60 8.16 1ct6A2 GLU 7 HA 0.00 0.09 0.52 -0.75 4.29 4.14 1ct6A2 GLU 7 HB2 0.00 -0.03 -0.20 -0.04 2.09 1.82 1ct6A2 GLU 7 HB3 0.00 0.08 0.04 -0.04 1.99 2.06 1ct6A2 GLU 7 HG2 0.00 -0.03 -0.12 -0.04 2.34 2.15 1ct6A2 GLU 7 HG3 0.00 0.04 0.02 -0.04 2.34 2.36 1ct6A2 ARG 8 H 0.00 0.21 -0.07 -0.55 8.46 8.05 1ct6A2 ARG 8 HA 0.00 0.10 0.53 -0.75 4.34 4.22 1ct6A2 ARG 8 HB2 0.00 0.08 -0.12 -0.04 1.90 1.82 1ct6A2 ARG 8 HB3 0.00 -0.02 0.06 -0.04 1.80 1.80 1ct6A2 ARG 8 HG2 0.00 -0.02 -0.11 -0.04 1.67 1.49 1ct6A2 ARG 8 HG3 0.00 0.04 0.04 -0.04 1.67 1.71 1ct6A2 ARG 8 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 1ct6A2 ARG 8 HD3 0.00 0.01 -0.00 -0.04 3.22 3.19 1ct6A2 GLY 9 H 0.00 0.18 -0.02 -0.55 8.43 8.04 1ct6A2 GLY 9 HA2 0.00 0.17 0.41 -0.51 4.01 4.08 1ct6A2 GLY 9 HA3 0.00 0.05 0.17 -0.51 4.01 3.73