============================================================================= 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 9 0.900 -0.609 4.204 2.785 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pbzA8 CYS 1 H 0.02 0.00 0.06 -0.55 8.50 8.03 1pbzA8 CYS 1 HA 0.01 0.00 0.17 -0.75 4.58 4.02 1pbzA8 CYS 1 HB2 0.04 -0.00 0.01 -0.04 2.97 2.97 1pbzA8 CYS 1 HB3 0.04 -0.00 0.03 -0.04 2.97 3.00 1pbzA8 GLY 2 H 0.01 0.12 -0.00 -0.55 8.43 8.01 1pbzA8 GLY 2 HA2 -0.01 0.05 0.50 -0.51 4.01 4.05 1pbzA8 GLY 2 HA3 -0.01 0.16 0.44 -0.51 4.01 4.09 1pbzA8 ALA 3 H -0.00 0.22 0.18 -0.55 8.40 8.25 1pbzA8 ALA 3 HA -0.00 0.15 0.74 -0.75 4.34 4.47 1pbzA8 ALA 3 HB3 -0.00 0.06 0.12 -0.04 1.41 1.54 1pbzA8 GLU 4 H -0.02 0.13 0.02 -0.55 8.60 8.17 1pbzA8 GLU 4 HA -0.04 0.14 0.61 -0.75 4.29 4.25 1pbzA8 GLU 4 HB2 -0.03 -0.03 0.11 -0.04 2.09 2.10 1pbzA8 GLU 4 HB3 -0.04 0.09 0.00 -0.04 1.99 2.00 1pbzA8 GLU 4 HG2 -0.02 -0.04 0.05 -0.04 2.34 2.29 1pbzA8 GLU 4 HG3 -0.02 0.07 0.04 -0.04 2.34 2.38 1pbzA8 ALA 5 H -0.08 -0.03 -0.32 -0.55 8.40 7.44 1pbzA8 ALA 5 HA -0.31 0.09 0.50 -0.75 4.34 3.86 1pbzA8 ALA 5 HB3 -0.13 0.08 0.05 -0.04 1.41 1.37 1pbzA8 ALA 6 H -0.07 0.47 -0.11 -0.55 8.40 8.14 1pbzA8 ALA 6 HA 0.21 0.03 0.46 -0.75 4.34 4.28 1pbzA8 ALA 6 HB3 0.04 0.05 0.15 -0.04 1.41 1.61 1pbzA8 LYS 7 H -0.05 0.48 -0.18 -0.55 8.42 8.12 1pbzA8 LYS 7 HA -0.01 0.03 0.56 -0.75 4.32 4.15 1pbzA8 LYS 7 HB2 -0.02 0.06 0.18 -0.04 1.87 2.05 1pbzA8 LYS 7 HB3 -0.04 0.03 0.26 -0.04 1.79 2.00 1pbzA8 LYS 7 HG2 -0.02 0.02 -0.05 -0.04 1.46 1.36 1pbzA8 LYS 7 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.45 1pbzA8 LYS 7 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.65 1pbzA8 LYS 7 HD3 -0.02 -0.05 0.02 -0.04 1.68 1.59 1pbzA8 LYS 7 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 1pbzA8 LYS 7 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.93 1pbzA8 ALA 8 H -0.10 0.58 -0.08 -0.55 8.40 8.25 1pbzA8 ALA 8 HA -0.03 0.00 0.49 -0.75 4.34 4.04 1pbzA8 ALA 8 HB3 -0.13 0.04 0.13 -0.04 1.41 1.40 1pbzA8 HIS 9 H -0.16 0.53 -0.12 -0.55 8.41 8.10 1pbzA8 HIS 9 HA 0.00 -0.03 0.58 -0.75 4.63 4.43 1pbzA8 HIS 9 HB2 0.00 0.08 0.25 -0.04 3.26 3.55 1pbzA8 HIS 9 HB3 0.00 -0.03 0.07 -0.04 3.20 3.20 1pbzA8 HIS 9 HD2 0.00 -0.04 -0.04 -0.04 6.97 6.84 1pbzA8 HIS 9 HE1 0.00 -0.04 -0.13 -0.04 7.75 7.53 1pbzA8 ALA 10 H 0.08 0.41 0.06 -0.55 8.40 8.40 1pbzA8 ALA 10 HA 0.03 0.03 0.46 -0.75 4.34 4.11 1pbzA8 ALA 10 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 1pbzA8 LYS 11 H 0.02 0.38 -0.30 -0.55 8.42 7.96 1pbzA8 LYS 11 HA 0.01 0.01 0.42 -0.75 4.32 4.01 1pbzA8 LYS 11 HB2 -0.00 0.18 0.18 -0.04 1.87 2.18 1pbzA8 LYS 11 HB3 0.00 0.01 0.17 -0.04 1.79 1.93 1pbzA8 LYS 11 HG2 0.00 -0.02 0.07 -0.04 1.46 1.47 1pbzA8 LYS 11 HG3 -0.00 -0.02 0.02 -0.04 1.46 1.42 1pbzA8 LYS 11 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.63 1pbzA8 LYS 11 HD3 -0.00 -0.00 -0.03 -0.04 1.68 1.61 1pbzA8 LYS 11 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 1pbzA8 LYS 11 HE3 0.01 0.02 -0.32 -0.04 2.99 2.66 1pbzA8 ALA 12 H 0.03 0.65 -0.09 -0.55 8.40 8.44 1pbzA8 ALA 12 HA 0.02 -0.04 0.63 -0.75 4.34 4.19 1pbzA8 ALA 12 HB3 0.05 0.02 0.20 -0.04 1.41 1.63 1pbzA8 ALA 13 H 0.03 0.44 0.01 -0.55 8.40 8.34 1pbzA8 ALA 13 HA 0.01 0.00 0.28 -0.75 4.34 3.88 1pbzA8 ALA 13 HB3 0.02 0.01 0.10 -0.04 1.41 1.49 1pbzA8 GLU 14 H 0.01 0.13 -0.93 -0.55 8.60 7.26 1pbzA8 GLU 14 HA 0.01 0.03 0.65 -0.75 4.29 4.23 1pbzA8 GLU 14 HB2 0.01 -0.05 0.05 -0.04 2.09 2.06 1pbzA8 GLU 14 HB3 0.01 0.11 0.19 -0.04 1.99 2.26 1pbzA8 GLU 14 HG2 0.00 0.01 -0.08 -0.04 2.34 2.24 1pbzA8 GLU 14 HG3 0.00 -0.06 0.01 -0.04 2.34 2.24 1pbzA8 ALA 15 H 0.01 0.35 0.20 -0.55 8.40 8.42 1pbzA8 ALA 15 HA 0.01 0.14 0.82 -0.75 4.34 4.56 1pbzA8 ALA 15 HB3 0.00 -0.04 0.07 -0.04 1.41 1.41 1pbzA8 GLY 16 H 0.01 0.37 0.26 -0.55 8.43 8.53 1pbzA8 GLY 16 HA2 0.01 0.03 0.52 -0.51 4.01 4.06 1pbzA8 GLY 16 HA3 0.01 -0.22 0.43 -0.51 4.01 3.73 1pbzA8 CYS 17 H 0.02 -0.05 -0.15 -0.55 8.50 7.77 1pbzA8 CYS 17 HA 0.01 0.14 -0.43 -0.75 4.58 3.55 1pbzA8 CYS 17 HB2 0.02 -0.06 -0.03 -0.04 2.97 2.86 1pbzA8 CYS 17 HB3 0.01 0.03 -0.00 -0.04 2.97 2.97