============================================================================= 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 7.887 11.189 7.948 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hqqH1 ARG 1 HA 0.01 -0.03 0.17 -0.75 4.34 3.73 1hqqH1 ARG 1 HB2 0.01 -0.05 0.05 -0.04 1.90 1.87 1hqqH1 ARG 1 HB3 0.01 -0.02 -0.05 -0.04 1.80 1.70 1hqqH1 ARG 1 HG2 0.00 -0.00 0.03 -0.04 1.67 1.66 1hqqH1 ARG 1 HG3 0.00 0.00 0.03 -0.04 1.67 1.67 1hqqH1 ARG 1 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 1hqqH1 ARG 1 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 1hqqH1 CYS 2 H 0.01 0.17 0.07 -0.55 8.50 8.20 1hqqH1 CYS 2 HA 0.02 0.03 0.67 -0.75 4.58 4.54 1hqqH1 CYS 2 HB2 0.02 0.06 0.05 -0.04 2.97 3.05 1hqqH1 CYS 2 HB3 0.02 0.04 0.06 -0.04 2.97 3.04 1hqqH1 CYS 3 H 0.05 0.12 0.17 -0.55 8.50 8.28 1hqqH1 CYS 3 HA 0.02 0.28 0.86 -0.75 4.58 4.99 1hqqH1 CYS 3 HB2 0.03 0.01 0.06 -0.04 2.97 3.03 1hqqH1 CYS 3 HB3 0.02 -0.08 0.18 -0.04 2.97 3.05 1hqqH1 HIS 4 H 0.10 0.14 0.01 -0.55 8.41 8.11 1hqqH1 HIS 4 HA 0.00 0.29 0.87 -0.75 4.63 5.04 1hqqH1 HIS 4 HB2 0.00 0.08 -0.06 -0.04 3.26 3.24 1hqqH1 HIS 4 HB3 0.00 -0.09 0.08 -0.04 3.20 3.15 1hqqH1 HIS 4 HD2 0.00 0.05 0.04 -0.04 6.97 7.01 1hqqH1 HIS 4 HE1 0.00 0.06 0.02 -0.04 7.75 7.79 1hqqH1 PRO 5 HA 0.00 0.14 0.36 -0.51 4.44 4.44 1hqqH1 PRO 5 HB2 -0.04 0.00 0.04 -0.04 2.28 2.24 1hqqH1 PRO 5 HB3 -0.03 0.10 0.07 -0.04 2.02 2.11 1hqqH1 PRO 5 HG2 -0.21 0.06 0.07 -0.04 2.03 1.91 1hqqH1 PRO 5 HG3 -0.12 0.10 0.03 -0.04 2.03 2.00 1hqqH1 PRO 5 HD2 -1.32 0.08 0.20 -0.04 3.68 2.60 1hqqH1 PRO 5 HD3 -0.38 0.20 0.18 -0.04 3.65 3.62 1hqqH1 GLN 6 H 0.91 0.06 -0.33 -0.55 8.47 8.56 1hqqH1 GLN 6 HA 0.10 0.10 0.34 -0.75 4.36 4.15 1hqqH1 GLN 6 HB2 0.04 0.00 0.07 -0.04 2.15 2.22 1hqqH1 GLN 6 HB3 -0.07 -0.05 0.03 -0.04 2.02 1.89 1hqqH1 GLN 6 HG2 -0.07 -0.00 -0.09 -0.04 2.40 2.20 1hqqH1 GLN 6 HG3 0.00 0.04 -0.13 -0.04 2.39 2.27 1hqqH1 GLN 6 HE21 -0.01 0.00 0.00 -0.04 6.97 6.92 1hqqH1 GLN 6 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.64 1hqqH1 CYS 7 H 0.10 0.18 -0.17 -0.55 8.50 8.07 1hqqH1 CYS 7 HA 0.02 0.19 0.67 -0.75 4.58 4.70 1hqqH1 CYS 7 HB2 0.02 0.04 0.19 -0.04 2.97 3.17 1hqqH1 CYS 7 HB3 0.01 0.00 0.07 -0.04 2.97 3.01 1hqqH1 GLY 8 H 0.04 0.43 -0.63 -0.55 8.43 7.73 1hqqH1 GLY 8 HA2 0.02 0.07 0.25 -0.51 4.01 3.84 1hqqH1 GLY 8 HA3 0.02 0.05 0.47 -0.51 4.01 4.03 1hqqH1 ALA 9 H 0.03 0.10 -0.22 -0.55 8.40 7.77 1hqqH1 ALA 9 HA 0.01 0.02 0.25 -0.75 4.34 3.87 1hqqH1 ALA 9 HB3 0.01 -0.01 -0.35 -0.04 1.41 1.01 1hqqH1 VAL 10 H 0.00 0.02 0.19 -0.55 8.24 7.90 1hqqH1 VAL 10 HA -0.00 0.18 0.83 -0.75 4.13 4.38 1hqqH1 VAL 10 HB 0.00 -0.07 0.14 -0.04 2.12 2.15 1hqqH1 VAL 10 HG13 -0.00 -0.01 -0.07 -0.04 0.97 0.85 1hqqH1 VAL 10 HG23 0.00 0.04 -0.02 -0.04 0.95 0.93 1hqqH1 GLU 11 H 0.00 0.02 0.16 -0.55 8.60 8.23 1hqqH1 GLU 11 HA -0.00 0.11 0.69 -0.75 4.29 4.32 1hqqH1 GLU 11 HB2 0.00 -0.00 0.07 -0.04 2.09 2.11 1hqqH1 GLU 11 HB3 -0.00 0.14 0.01 -0.04 1.99 2.09 1hqqH1 GLU 11 HG2 -0.00 0.02 0.00 -0.04 2.34 2.32 1hqqH1 GLU 11 HG3 0.00 -0.08 0.01 -0.04 2.34 2.24 1hqqH1 GLU 12 H -0.01 0.11 0.14 -0.55 8.60 8.30 1hqqH1 GLU 12 HA -0.01 0.09 0.50 -0.75 4.29 4.12 1hqqH1 GLU 12 HB2 -0.01 -0.03 0.05 -0.04 2.09 2.06 1hqqH1 GLU 12 HB3 -0.01 0.03 0.05 -0.04 1.99 2.02 1hqqH1 GLU 12 HG2 -0.01 -0.03 0.10 -0.04 2.34 2.36 1hqqH1 GLU 12 HG3 -0.01 0.03 -0.23 -0.04 2.34 2.10 1hqqH1 CYS 13 H -0.00 0.13 0.05 -0.55 8.50 8.13 1hqqH1 CYS 13 HA 0.00 0.24 0.59 -0.75 4.58 4.65 1hqqH1 CYS 13 HB2 0.00 -0.00 0.09 -0.04 2.97 3.03 1hqqH1 CYS 13 HB3 0.00 0.01 0.03 -0.04 2.97 2.97