============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 4 0.900 -3.816 1.838 5.518 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g6uA4 ARG 1 HA -0.04 -0.04 0.15 -0.75 4.34 3.65 2g6uA4 ARG 1 HB2 -0.03 0.02 0.06 -0.04 1.90 1.91 2g6uA4 ARG 1 HB3 -0.04 -0.00 0.13 -0.04 1.80 1.85 2g6uA4 ARG 1 HG2 -0.06 -0.08 -0.15 -0.04 1.67 1.33 2g6uA4 ARG 1 HG3 -0.03 0.03 -0.02 -0.04 1.67 1.61 2g6uA4 ARG 1 HD2 -0.03 0.01 0.01 -0.04 3.22 3.16 2g6uA4 ARG 1 HD3 -0.03 0.03 0.04 -0.04 3.22 3.21 2g6uA4 CYS 2 H -0.06 0.19 -0.00 -0.55 8.50 8.08 2g6uA4 CYS 2 HA -0.25 0.17 0.91 -0.75 4.58 4.66 2g6uA4 CYS 2 HB2 -0.06 0.08 0.05 -0.04 2.97 3.00 2g6uA4 CYS 2 HB3 -0.04 0.03 0.22 -0.04 2.97 3.13 2g6uA4 CYS 3 H -0.22 0.33 -0.10 -0.55 8.50 7.96 2g6uA4 CYS 3 HA -0.04 0.18 0.68 -0.75 4.58 4.65 2g6uA4 CYS 3 HB2 -0.06 0.01 -0.02 -0.04 2.97 2.86 2g6uA4 CYS 3 HB3 -0.03 -0.00 0.11 -0.04 2.97 3.00 2g6uA4 HIS 4 H -0.10 0.09 -0.57 -0.55 8.41 7.29 2g6uA4 HIS 4 HA 0.00 0.24 0.60 -0.75 4.63 4.72 2g6uA4 HIS 4 HB2 0.00 -0.02 0.10 -0.04 3.26 3.30 2g6uA4 HIS 4 HB3 0.00 -0.04 0.07 -0.04 3.20 3.18 2g6uA4 HIS 4 HD2 0.00 0.07 -0.06 -0.04 6.97 6.94 2g6uA4 HIS 4 HE1 0.00 0.04 0.01 -0.04 7.75 7.76 2g6uA4 PRO 5 HA 0.03 0.11 0.34 -0.51 4.44 4.41 2g6uA4 PRO 5 HB2 0.01 0.03 -0.02 -0.04 2.28 2.26 2g6uA4 PRO 5 HB3 0.02 0.08 0.10 -0.04 2.02 2.18 2g6uA4 PRO 5 HG2 0.01 0.05 0.09 -0.04 2.03 2.14 2g6uA4 PRO 5 HG3 0.03 0.11 0.12 -0.04 2.03 2.24 2g6uA4 PRO 5 HD2 0.04 0.06 0.22 -0.04 3.68 3.96 2g6uA4 PRO 5 HD3 0.10 0.24 0.30 -0.04 3.65 4.25 2g6uA4 GLN 6 H 0.06 -0.02 -0.53 -0.55 8.47 7.44 2g6uA4 GLN 6 HA 0.02 0.17 0.52 -0.75 4.36 4.32 2g6uA4 GLN 6 HB2 0.00 -0.00 0.01 -0.04 2.15 2.12 2g6uA4 GLN 6 HB3 0.03 -0.06 -0.00 -0.04 2.02 1.95 2g6uA4 GLN 6 HG2 0.02 0.06 -0.18 -0.04 2.40 2.25 2g6uA4 GLN 6 HG3 0.01 0.02 0.02 -0.04 2.39 2.39 2g6uA4 GLN 6 HE21 0.04 -0.02 -0.09 -0.04 6.97 6.86 2g6uA4 GLN 6 HE22 0.01 0.00 -0.03 -0.04 7.69 7.62 2g6uA4 CYS 7 H 0.09 -0.02 -0.19 -0.55 8.50 7.84 2g6uA4 CYS 7 HA 0.03 0.07 0.44 -0.75 4.58 4.37 2g6uA4 CYS 7 HB2 0.07 -0.19 0.12 -0.04 2.97 2.92 2g6uA4 CYS 7 HB3 0.01 0.17 -0.03 -0.04 2.97 3.08 2g6uA4 GLY 8 H 0.03 0.29 -0.08 -0.55 8.43 8.12 2g6uA4 GLY 8 HA2 0.01 0.08 0.10 -0.51 4.01 3.69 2g6uA4 GLY 8 HA3 0.01 0.19 0.83 -0.51 4.01 4.53 2g6uA4 MET 9 H 0.02 0.15 -0.10 -0.55 8.47 7.99 2g6uA4 MET 9 HA 0.00 0.05 0.47 -0.75 4.52 4.29 2g6uA4 MET 9 HB2 0.01 0.15 0.02 -0.04 2.15 2.29 2g6uA4 MET 9 HB3 0.01 -0.18 -0.10 -0.04 2.03 1.72 2g6uA4 MET 9 HG2 0.04 -0.13 -0.83 -0.04 2.63 1.66 2g6uA4 MET 9 HG3 0.02 -0.01 -0.04 -0.04 2.56 2.49 2g6uA4 MET 9 HE3 0.02 -0.02 -0.00 -0.04 2.10 2.06 2g6uA4 VAL 10 H 0.00 0.35 0.28 -0.55 8.24 8.32 2g6uA4 VAL 10 HA 0.00 0.06 0.31 -0.75 4.13 3.75 2g6uA4 VAL 10 HB 0.00 -0.02 0.01 -0.04 2.12 2.07 2g6uA4 VAL 10 HG13 0.00 0.01 0.02 -0.04 0.97 0.96 2g6uA4 VAL 10 HG23 -0.00 -0.00 0.06 -0.04 0.95 0.97 2g6uA4 GLU 11 H 0.00 0.03 -0.25 -0.55 8.60 7.83 2g6uA4 GLU 11 HA 0.00 0.15 0.83 -0.75 4.29 4.51 2g6uA4 GLU 11 HB2 -0.00 -0.06 0.02 -0.04 2.09 2.01 2g6uA4 GLU 11 HB3 -0.00 0.10 -0.12 -0.04 1.99 1.92 2g6uA4 GLU 11 HG2 -0.00 0.06 -0.06 -0.04 2.34 2.29 2g6uA4 GLU 11 HG3 -0.00 -0.04 -0.09 -0.04 2.34 2.17 2g6uA4 GLU 12 H 0.00 0.11 0.09 -0.55 8.60 8.26 2g6uA4 GLU 12 HA 0.01 0.03 0.39 -0.75 4.29 3.96 2g6uA4 GLU 12 HB2 0.00 -0.03 0.15 -0.04 2.09 2.17 2g6uA4 GLU 12 HB3 0.00 0.01 0.04 -0.04 1.99 2.00 2g6uA4 GLU 12 HG2 0.01 -0.02 0.04 -0.04 2.34 2.33 2g6uA4 GLU 12 HG3 0.00 -0.04 0.02 -0.04 2.34 2.28 2g6uA4 CYS 13 H 0.01 0.10 0.21 -0.55 8.50 8.26 2g6uA4 CYS 13 HA 0.00 0.15 0.64 -0.75 4.58 4.61 2g6uA4 CYS 13 HB2 0.01 0.07 0.15 -0.04 2.97 3.16 2g6uA4 CYS 13 HB3 0.00 -0.09 0.11 -0.04 2.97 2.95 2g6uA4 ARG 14 H 0.00 0.08 0.10 -0.55 8.46 8.08 2g6uA4 ARG 14 HA 0.00 -0.04 0.37 -0.75 4.34 3.92 2g6uA4 ARG 14 HB2 0.01 0.14 -0.31 -0.04 1.90 1.70 2g6uA4 ARG 14 HB3 0.01 0.00 0.18 -0.04 1.80 1.95 2g6uA4 ARG 14 HG2 0.01 -0.04 0.04 -0.04 1.67 1.64 2g6uA4 ARG 14 HG3 0.02 0.01 -0.04 -0.04 1.67 1.61 2g6uA4 ARG 14 HD2 0.01 -0.00 0.00 -0.04 3.22 3.19 2g6uA4 ARG 14 HD3 0.01 0.02 0.00 -0.04 3.22 3.21 2g6uA4 LYS 15 H 0.00 0.09 -0.03 -0.55 8.42 7.93 2g6uA4 LYS 15 HA 0.00 0.11 0.19 -0.75 4.32 3.87 2g6uA4 LYS 15 HB2 0.00 0.04 -0.60 -0.04 1.87 1.27 2g6uA4 LYS 15 HB3 0.00 -0.03 -0.03 -0.04 1.79 1.69 2g6uA4 LYS 15 HG2 0.00 -0.09 0.03 -0.04 1.46 1.36 2g6uA4 LYS 15 HG3 0.00 0.16 0.27 -0.04 1.46 1.85 2g6uA4 LYS 15 HD2 0.00 0.08 -0.27 -0.04 1.69 1.47 2g6uA4 LYS 15 HD3 0.00 -0.09 -0.05 -0.04 1.68 1.50 2g6uA4 LYS 15 HE2 0.00 0.17 0.06 -0.04 2.99 3.19 2g6uA4 LYS 15 HE3 0.00 -0.08 -0.01 -0.04 2.99 2.86