============================================================================= 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 14.737 11.242 27.178 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hqqE1 ARG 1 HA 0.01 -0.03 0.16 -0.75 4.34 3.72 1hqqE1 ARG 1 HB2 0.01 -0.03 0.01 -0.04 1.90 1.85 1hqqE1 ARG 1 HB3 0.01 -0.02 -0.04 -0.04 1.80 1.71 1hqqE1 ARG 1 HG2 0.00 -0.00 0.02 -0.04 1.67 1.65 1hqqE1 ARG 1 HG3 0.00 0.00 0.03 -0.04 1.67 1.67 1hqqE1 ARG 1 HD2 0.00 0.01 0.00 -0.04 3.22 3.19 1hqqE1 ARG 1 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 1hqqE1 CYS 2 H 0.01 0.20 0.05 -0.55 8.50 8.22 1hqqE1 CYS 2 HA 0.02 0.04 0.71 -0.75 4.58 4.60 1hqqE1 CYS 2 HB2 0.02 0.05 0.03 -0.04 2.97 3.04 1hqqE1 CYS 2 HB3 0.02 0.04 0.05 -0.04 2.97 3.04 1hqqE1 CYS 3 H 0.04 0.14 0.16 -0.55 8.50 8.29 1hqqE1 CYS 3 HA 0.02 0.26 0.87 -0.75 4.58 4.97 1hqqE1 CYS 3 HB2 0.03 0.01 0.05 -0.04 2.97 3.03 1hqqE1 CYS 3 HB3 0.02 -0.07 0.17 -0.04 2.97 3.05 1hqqE1 HIS 4 H 0.10 0.12 -0.01 -0.55 8.41 8.08 1hqqE1 HIS 4 HA 0.00 0.30 0.92 -0.75 4.63 5.09 1hqqE1 HIS 4 HB2 0.00 0.06 -0.03 -0.04 3.26 3.25 1hqqE1 HIS 4 HB3 0.00 -0.09 0.08 -0.04 3.20 3.15 1hqqE1 HIS 4 HD2 0.00 0.04 0.04 -0.04 6.97 7.01 1hqqE1 HIS 4 HE1 0.00 0.05 0.02 -0.04 7.75 7.78 1hqqE1 PRO 5 HA -0.02 0.15 0.37 -0.51 4.44 4.42 1hqqE1 PRO 5 HB2 -0.08 0.00 0.04 -0.04 2.28 2.20 1hqqE1 PRO 5 HB3 -0.06 0.10 0.07 -0.04 2.02 2.09 1hqqE1 PRO 5 HG2 -0.23 0.05 0.07 -0.04 2.03 1.88 1hqqE1 PRO 5 HG3 -0.14 0.10 0.04 -0.04 2.03 1.99 1hqqE1 PRO 5 HD2 -1.44 0.08 0.20 -0.04 3.68 2.48 1hqqE1 PRO 5 HD3 -0.42 0.21 0.21 -0.04 3.65 3.62 1hqqE1 GLN 6 H 0.70 0.07 -0.30 -0.55 8.47 8.39 1hqqE1 GLN 6 HA 0.09 0.14 0.39 -0.75 4.36 4.23 1hqqE1 GLN 6 HB2 0.16 -0.00 0.07 -0.04 2.15 2.34 1hqqE1 GLN 6 HB3 0.04 -0.03 0.02 -0.04 2.02 2.02 1hqqE1 GLN 6 HG2 0.01 0.02 -0.15 -0.04 2.40 2.24 1hqqE1 GLN 6 HG3 0.04 0.03 0.08 -0.04 2.39 2.49 1hqqE1 GLN 6 HE21 -0.02 0.00 -0.01 -0.04 6.97 6.90 1hqqE1 GLN 6 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.64 1hqqE1 CYS 7 H 0.12 0.20 -0.18 -0.55 8.50 8.09 1hqqE1 CYS 7 HA 0.03 0.18 0.66 -0.75 4.58 4.69 1hqqE1 CYS 7 HB2 0.02 0.04 0.18 -0.04 2.97 3.17 1hqqE1 CYS 7 HB3 0.02 -0.00 0.07 -0.04 2.97 3.02 1hqqE1 GLY 8 H 0.04 0.32 -0.74 -0.55 8.43 7.50 1hqqE1 GLY 8 HA2 0.02 0.08 0.24 -0.51 4.01 3.83 1hqqE1 GLY 8 HA3 0.02 0.05 0.46 -0.51 4.01 4.03 1hqqE1 ALA 9 H 0.03 0.09 -0.19 -0.55 8.40 7.78 1hqqE1 ALA 9 HA 0.01 0.02 0.27 -0.75 4.34 3.89 1hqqE1 ALA 9 HB3 0.00 0.00 -0.29 -0.04 1.41 1.08 1hqqE1 VAL 10 H 0.00 0.00 0.21 -0.55 8.24 7.90 1hqqE1 VAL 10 HA -0.00 0.18 0.84 -0.75 4.13 4.39 1hqqE1 VAL 10 HB 0.00 -0.07 0.14 -0.04 2.12 2.15 1hqqE1 VAL 10 HG13 -0.00 -0.01 -0.06 -0.04 0.97 0.85 1hqqE1 VAL 10 HG23 0.00 0.04 0.00 -0.04 0.95 0.95 1hqqE1 GLU 11 H -0.00 -0.00 0.14 -0.55 8.60 8.19 1hqqE1 GLU 11 HA -0.00 0.17 0.74 -0.75 4.29 4.44 1hqqE1 GLU 11 HB2 -0.00 0.04 -0.05 -0.04 2.09 2.04 1hqqE1 GLU 11 HB3 -0.00 0.03 0.12 -0.04 1.99 2.10 1hqqE1 GLU 11 HG2 -0.00 0.02 -0.01 -0.04 2.34 2.31 1hqqE1 GLU 11 HG3 -0.00 -0.11 -0.05 -0.04 2.34 2.13 1hqqE1 GLU 12 H -0.01 0.14 0.14 -0.55 8.60 8.33 1hqqE1 GLU 12 HA -0.01 0.14 0.70 -0.75 4.29 4.37 1hqqE1 GLU 12 HB2 -0.01 0.00 0.10 -0.04 2.09 2.15 1hqqE1 GLU 12 HB3 -0.01 -0.02 -0.02 -0.04 1.99 1.90 1hqqE1 GLU 12 HG2 -0.02 0.02 -0.03 -0.04 2.34 2.27 1hqqE1 GLU 12 HG3 -0.01 0.02 -0.10 -0.04 2.34 2.21 1hqqE1 CYS 13 H -0.00 0.15 0.04 -0.55 8.50 8.14 1hqqE1 CYS 13 HA 0.00 0.23 0.56 -0.75 4.58 4.62 1hqqE1 CYS 13 HB2 0.00 0.01 0.09 -0.04 2.97 3.03 1hqqE1 CYS 13 HB3 0.00 0.02 0.03 -0.04 2.97 2.98