============================================================================= 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 1.784 39.535 14.106 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hqqG1 ARG 1 HA 0.01 -0.03 0.17 -0.75 4.34 3.73 1hqqG1 ARG 1 HB2 0.01 -0.05 0.04 -0.04 1.90 1.86 1hqqG1 ARG 1 HB3 0.01 -0.02 -0.05 -0.04 1.80 1.70 1hqqG1 ARG 1 HG2 0.00 -0.00 0.02 -0.04 1.67 1.66 1hqqG1 ARG 1 HG3 0.00 0.01 0.03 -0.04 1.67 1.67 1hqqG1 ARG 1 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 1hqqG1 ARG 1 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 1hqqG1 CYS 2 H 0.01 0.17 0.06 -0.55 8.50 8.20 1hqqG1 CYS 2 HA 0.03 -0.00 0.59 -0.75 4.58 4.44 1hqqG1 CYS 2 HB2 0.02 0.05 0.07 -0.04 2.97 3.06 1hqqG1 CYS 2 HB3 0.02 0.04 0.07 -0.04 2.97 3.06 1hqqG1 CYS 3 H 0.05 0.12 0.18 -0.55 8.50 8.30 1hqqG1 CYS 3 HA 0.02 0.26 0.85 -0.75 4.58 4.95 1hqqG1 CYS 3 HB2 0.03 0.01 0.07 -0.04 2.97 3.04 1hqqG1 CYS 3 HB3 0.02 -0.08 0.19 -0.04 2.97 3.05 1hqqG1 HIS 4 H 0.10 0.15 0.01 -0.55 8.41 8.12 1hqqG1 HIS 4 HA 0.00 0.28 0.87 -0.75 4.63 5.03 1hqqG1 HIS 4 HB2 0.00 0.07 -0.04 -0.04 3.26 3.25 1hqqG1 HIS 4 HB3 0.00 -0.09 0.07 -0.04 3.20 3.14 1hqqG1 HIS 4 HD2 0.00 0.05 0.04 -0.04 6.97 7.02 1hqqG1 HIS 4 HE1 0.00 0.05 0.03 -0.04 7.75 7.78 1hqqG1 PRO 5 HA -0.03 0.15 0.36 -0.51 4.44 4.42 1hqqG1 PRO 5 HB2 -0.09 -0.00 0.05 -0.04 2.28 2.19 1hqqG1 PRO 5 HB3 -0.06 0.10 0.06 -0.04 2.02 2.08 1hqqG1 PRO 5 HG2 -0.23 0.06 0.07 -0.04 2.03 1.88 1hqqG1 PRO 5 HG3 -0.15 0.10 0.03 -0.04 2.03 1.97 1hqqG1 PRO 5 HD2 -1.46 0.08 0.20 -0.04 3.68 2.46 1hqqG1 PRO 5 HD3 -0.41 0.21 0.19 -0.04 3.65 3.60 1hqqG1 GLN 6 H 0.63 0.08 -0.25 -0.55 8.47 8.39 1hqqG1 GLN 6 HA 0.09 0.13 0.38 -0.75 4.36 4.20 1hqqG1 GLN 6 HB2 0.17 0.00 0.08 -0.04 2.15 2.36 1hqqG1 GLN 6 HB3 0.07 -0.03 0.02 -0.04 2.02 2.04 1hqqG1 GLN 6 HG2 0.01 0.02 -0.15 -0.04 2.40 2.24 1hqqG1 GLN 6 HG3 0.04 0.02 0.09 -0.04 2.39 2.50 1hqqG1 GLN 6 HE21 -0.02 0.00 -0.01 -0.04 6.97 6.91 1hqqG1 GLN 6 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.64 1hqqG1 CYS 7 H 0.12 0.20 -0.22 -0.55 8.50 8.05 1hqqG1 CYS 7 HA 0.03 0.18 0.68 -0.75 4.58 4.72 1hqqG1 CYS 7 HB2 0.02 0.03 0.19 -0.04 2.97 3.17 1hqqG1 CYS 7 HB3 0.02 -0.00 0.07 -0.04 2.97 3.01 1hqqG1 GLY 8 H 0.04 0.35 -0.69 -0.55 8.43 7.59 1hqqG1 GLY 8 HA2 0.02 0.07 0.25 -0.51 4.01 3.84 1hqqG1 GLY 8 HA3 0.02 0.04 0.42 -0.51 4.01 3.97 1hqqG1 ALA 9 H 0.02 0.09 -0.20 -0.55 8.40 7.77 1hqqG1 ALA 9 HA 0.01 0.03 0.29 -0.75 4.34 3.92 1hqqG1 ALA 9 HB3 0.00 -0.00 -0.29 -0.04 1.41 1.08 1hqqG1 VAL 10 H 0.00 0.03 0.21 -0.55 8.24 7.93 1hqqG1 VAL 10 HA -0.00 0.18 0.84 -0.75 4.13 4.40 1hqqG1 VAL 10 HB 0.00 -0.05 0.15 -0.04 2.12 2.18 1hqqG1 VAL 10 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.79 1hqqG1 VAL 10 HG23 0.00 0.04 -0.01 -0.04 0.95 0.94 1hqqG1 GLU 11 H -0.00 0.04 0.15 -0.55 8.60 8.24 1hqqG1 GLU 11 HA -0.01 0.19 0.86 -0.75 4.29 4.58 1hqqG1 GLU 11 HB2 -0.00 0.04 0.10 -0.04 2.09 2.19 1hqqG1 GLU 11 HB3 -0.00 -0.01 -0.00 -0.04 1.99 1.93 1hqqG1 GLU 11 HG2 0.00 -0.11 0.07 -0.04 2.34 2.26 1hqqG1 GLU 11 HG3 -0.00 0.09 -0.21 -0.04 2.34 2.18 1hqqG1 GLU 12 H -0.01 0.11 0.12 -0.55 8.60 8.28 1hqqG1 GLU 12 HA -0.01 0.12 0.60 -0.75 4.29 4.24 1hqqG1 GLU 12 HB2 -0.01 0.01 0.09 -0.04 2.09 2.14 1hqqG1 GLU 12 HB3 -0.01 -0.03 -0.00 -0.04 1.99 1.91 1hqqG1 GLU 12 HG2 -0.02 0.02 -0.03 -0.04 2.34 2.27 1hqqG1 GLU 12 HG3 -0.01 0.01 -0.06 -0.04 2.34 2.24 1hqqG1 CYS 13 H -0.00 0.13 0.06 -0.55 8.50 8.14 1hqqG1 CYS 13 HA 0.00 0.23 0.57 -0.75 4.58 4.63 1hqqG1 CYS 13 HB2 0.00 -0.00 0.10 -0.04 2.97 3.03 1hqqG1 CYS 13 HB3 0.01 0.02 0.03 -0.04 2.97 2.99