============================================================================= 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 -0.655 4.163 3.103 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pbzA9 CYS 1 H 0.02 0.00 0.06 -0.55 8.50 8.03 1pbzA9 CYS 1 HA 0.01 -0.00 0.17 -0.75 4.58 4.01 1pbzA9 CYS 1 HB2 0.03 0.00 0.01 -0.04 2.97 2.97 1pbzA9 CYS 1 HB3 0.03 -0.00 0.02 -0.04 2.97 2.98 1pbzA9 GLY 2 H 0.02 0.12 -0.00 -0.55 8.43 8.01 1pbzA9 GLY 2 HA2 -0.00 0.05 0.52 -0.51 4.01 4.06 1pbzA9 GLY 2 HA3 -0.00 0.14 0.39 -0.51 4.01 4.03 1pbzA9 ALA 3 H -0.00 0.22 0.17 -0.55 8.40 8.24 1pbzA9 ALA 3 HA 0.00 0.16 0.74 -0.75 4.34 4.48 1pbzA9 ALA 3 HB3 -0.00 0.05 0.12 -0.04 1.41 1.54 1pbzA9 GLU 4 H -0.02 0.13 0.03 -0.55 8.60 8.19 1pbzA9 GLU 4 HA -0.04 0.15 0.60 -0.75 4.29 4.25 1pbzA9 GLU 4 HB2 -0.03 -0.02 0.12 -0.04 2.09 2.11 1pbzA9 GLU 4 HB3 -0.04 0.09 0.03 -0.04 1.99 2.03 1pbzA9 GLU 4 HG2 -0.02 0.05 0.04 -0.04 2.34 2.37 1pbzA9 GLU 4 HG3 -0.02 -0.03 0.06 -0.04 2.34 2.31 1pbzA9 ALA 5 H -0.07 -0.01 -0.27 -0.55 8.40 7.49 1pbzA9 ALA 5 HA -0.29 0.08 0.47 -0.75 4.34 3.85 1pbzA9 ALA 5 HB3 -0.11 0.08 0.04 -0.04 1.41 1.37 1pbzA9 ALA 6 H -0.08 0.39 -0.20 -0.55 8.40 7.97 1pbzA9 ALA 6 HA 0.17 0.04 0.48 -0.75 4.34 4.28 1pbzA9 ALA 6 HB3 0.04 0.06 0.16 -0.04 1.41 1.62 1pbzA9 LYS 7 H -0.05 0.48 -0.14 -0.55 8.42 8.15 1pbzA9 LYS 7 HA -0.01 0.03 0.55 -0.75 4.32 4.14 1pbzA9 LYS 7 HB2 -0.03 0.12 0.23 -0.04 1.87 2.16 1pbzA9 LYS 7 HB3 -0.04 0.05 0.18 -0.04 1.79 1.94 1pbzA9 LYS 7 HG2 -0.01 -0.00 0.07 -0.04 1.46 1.47 1pbzA9 LYS 7 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.42 1pbzA9 LYS 7 HD2 -0.02 0.01 -0.07 -0.04 1.69 1.57 1pbzA9 LYS 7 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1pbzA9 LYS 7 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.92 1pbzA9 LYS 7 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1pbzA9 ALA 8 H -0.11 0.57 -0.10 -0.55 8.40 8.22 1pbzA9 ALA 8 HA -0.04 0.01 0.49 -0.75 4.34 4.05 1pbzA9 ALA 8 HB3 -0.14 0.04 0.11 -0.04 1.41 1.38 1pbzA9 HIS 9 H -0.21 0.50 -0.12 -0.55 8.41 8.04 1pbzA9 HIS 9 HA 0.00 -0.00 0.59 -0.75 4.63 4.47 1pbzA9 HIS 9 HB2 0.00 0.05 0.27 -0.04 3.26 3.54 1pbzA9 HIS 9 HB3 0.00 -0.00 0.07 -0.04 3.20 3.23 1pbzA9 HIS 9 HD2 0.00 -0.05 -0.03 -0.04 6.97 6.85 1pbzA9 HIS 9 HE1 0.00 -0.05 -0.14 -0.04 7.75 7.52 1pbzA9 ALA 10 H 0.08 0.37 0.04 -0.55 8.40 8.34 1pbzA9 ALA 10 HA 0.03 0.03 0.39 -0.75 4.34 4.04 1pbzA9 ALA 10 HB3 0.02 0.02 0.10 -0.04 1.41 1.52 1pbzA9 LYS 11 H 0.02 0.36 -0.33 -0.55 8.42 7.91 1pbzA9 LYS 11 HA 0.01 -0.00 0.40 -0.75 4.32 3.96 1pbzA9 LYS 11 HB2 -0.00 0.04 0.15 -0.04 1.87 2.02 1pbzA9 LYS 11 HB3 -0.00 0.05 0.24 -0.04 1.79 2.04 1pbzA9 LYS 11 HG2 0.00 -0.03 0.03 -0.04 1.46 1.42 1pbzA9 LYS 11 HG3 -0.00 -0.03 0.02 -0.04 1.46 1.40 1pbzA9 LYS 11 HD2 0.00 0.05 -0.19 -0.04 1.69 1.51 1pbzA9 LYS 11 HD3 0.00 -0.03 -0.06 -0.04 1.68 1.55 1pbzA9 LYS 11 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.91 1pbzA9 LYS 11 HE3 -0.01 -0.00 0.05 -0.04 2.99 2.99 1pbzA9 ALA 12 H 0.03 0.60 -0.17 -0.55 8.40 8.31 1pbzA9 ALA 12 HA 0.02 -0.07 0.66 -0.75 4.34 4.20 1pbzA9 ALA 12 HB3 0.04 -0.02 0.18 -0.04 1.41 1.57 1pbzA9 ALA 13 H 0.04 0.42 0.02 -0.55 8.40 8.34 1pbzA9 ALA 13 HA 0.01 -0.01 0.22 -0.75 4.34 3.81 1pbzA9 ALA 13 HB3 0.02 0.00 0.04 -0.04 1.41 1.43 1pbzA9 GLU 14 H 0.02 0.18 -0.93 -0.55 8.60 7.33 1pbzA9 GLU 14 HA 0.01 0.02 0.66 -0.75 4.29 4.22 1pbzA9 GLU 14 HB2 0.01 0.00 0.06 -0.04 2.09 2.12 1pbzA9 GLU 14 HB3 0.01 0.06 0.16 -0.04 1.99 2.17 1pbzA9 GLU 14 HG2 0.01 -0.06 -0.00 -0.04 2.34 2.24 1pbzA9 GLU 14 HG3 0.01 0.01 -0.07 -0.04 2.34 2.24 1pbzA9 ALA 15 H 0.01 0.37 0.17 -0.55 8.40 8.41 1pbzA9 ALA 15 HA 0.01 0.09 0.82 -0.75 4.34 4.50 1pbzA9 ALA 15 HB3 0.01 -0.03 0.12 -0.04 1.41 1.46 1pbzA9 GLY 16 H 0.01 0.37 0.26 -0.55 8.43 8.52 1pbzA9 GLY 16 HA2 0.01 0.07 0.56 -0.51 4.01 4.14 1pbzA9 GLY 16 HA3 0.01 -0.21 0.40 -0.51 4.01 3.71 1pbzA9 CYS 17 H 0.02 0.04 -0.07 -0.55 8.50 7.94 1pbzA9 CYS 17 HA 0.01 0.23 -0.17 -0.75 4.58 3.90 1pbzA9 CYS 17 HB2 0.00 0.01 0.03 -0.04 2.97 2.97 1pbzA9 CYS 17 HB3 0.01 0.14 -0.18 -0.04 2.97 2.90