============================================================================= 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 -0.520 4.461 2.883 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pbzA14 CYS 1 H 0.02 0.00 0.06 -0.55 8.50 8.04 1pbzA14 CYS 1 HA 0.01 -0.00 0.16 -0.75 4.58 4.00 1pbzA14 CYS 1 HB2 0.01 0.02 0.05 -0.04 2.97 3.01 1pbzA14 CYS 1 HB3 0.02 -0.00 -0.02 -0.04 2.97 2.93 1pbzA14 GLY 2 H 0.02 0.18 -0.03 -0.55 8.43 8.05 1pbzA14 GLY 2 HA2 -0.00 0.13 0.73 -0.51 4.01 4.35 1pbzA14 GLY 2 HA3 0.01 0.07 0.24 -0.51 4.01 3.82 1pbzA14 ALA 3 H -0.00 0.25 0.12 -0.55 8.40 8.22 1pbzA14 ALA 3 HA 0.00 0.14 0.68 -0.75 4.34 4.41 1pbzA14 ALA 3 HB3 -0.00 0.06 0.10 -0.04 1.41 1.53 1pbzA14 GLU 4 H -0.02 0.13 -0.00 -0.55 8.60 8.15 1pbzA14 GLU 4 HA -0.04 0.15 0.58 -0.75 4.29 4.22 1pbzA14 GLU 4 HB2 -0.02 0.03 0.13 -0.04 2.09 2.18 1pbzA14 GLU 4 HB3 -0.04 -0.03 0.11 -0.04 1.99 1.99 1pbzA14 GLU 4 HG2 -0.03 0.04 0.01 -0.04 2.34 2.32 1pbzA14 GLU 4 HG3 -0.04 0.03 -0.09 -0.04 2.34 2.19 1pbzA14 ALA 5 H -0.07 -0.00 -0.24 -0.55 8.40 7.54 1pbzA14 ALA 5 HA -0.30 0.09 0.48 -0.75 4.34 3.86 1pbzA14 ALA 5 HB3 -0.13 0.07 0.07 -0.04 1.41 1.38 1pbzA14 ALA 6 H -0.07 0.41 -0.14 -0.55 8.40 8.05 1pbzA14 ALA 6 HA 0.19 0.02 0.47 -0.75 4.34 4.27 1pbzA14 ALA 6 HB3 0.04 0.06 0.16 -0.04 1.41 1.63 1pbzA14 LYS 7 H -0.05 0.49 -0.16 -0.55 8.42 8.15 1pbzA14 LYS 7 HA -0.01 0.03 0.58 -0.75 4.32 4.17 1pbzA14 LYS 7 HB2 -0.02 0.03 0.18 -0.04 1.87 2.02 1pbzA14 LYS 7 HB3 -0.04 0.09 0.22 -0.04 1.79 2.03 1pbzA14 LYS 7 HG2 -0.02 0.02 -0.09 -0.04 1.46 1.33 1pbzA14 LYS 7 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.45 1pbzA14 LYS 7 HD2 -0.01 0.00 0.00 -0.04 1.69 1.64 1pbzA14 LYS 7 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.62 1pbzA14 LYS 7 HE2 -0.03 0.04 0.04 -0.04 2.99 3.00 1pbzA14 LYS 7 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.92 1pbzA14 ALA 8 H -0.10 0.47 -0.11 -0.55 8.40 8.11 1pbzA14 ALA 8 HA -0.03 0.02 0.49 -0.75 4.34 4.06 1pbzA14 ALA 8 HB3 -0.13 0.04 0.11 -0.04 1.41 1.39 1pbzA14 HIS 9 H -0.16 0.51 -0.11 -0.55 8.41 8.10 1pbzA14 HIS 9 HA 0.00 -0.02 0.57 -0.75 4.63 4.42 1pbzA14 HIS 9 HB2 0.00 0.06 0.25 -0.04 3.26 3.53 1pbzA14 HIS 9 HB3 0.00 -0.03 0.08 -0.04 3.20 3.21 1pbzA14 HIS 9 HD2 0.00 -0.02 -0.04 -0.04 6.97 6.87 1pbzA14 HIS 9 HE1 0.00 -0.06 -0.11 -0.04 7.75 7.54 1pbzA14 ALA 10 H 0.09 0.37 0.06 -0.55 8.40 8.37 1pbzA14 ALA 10 HA 0.04 0.00 0.38 -0.75 4.34 4.00 1pbzA14 ALA 10 HB3 0.02 0.02 0.12 -0.04 1.41 1.54 1pbzA14 LYS 11 H 0.02 0.35 -0.38 -0.55 8.42 7.86 1pbzA14 LYS 11 HA 0.01 -0.01 0.39 -0.75 4.32 3.96 1pbzA14 LYS 11 HB2 0.00 0.10 0.14 -0.04 1.87 2.07 1pbzA14 LYS 11 HB3 0.00 0.02 0.12 -0.04 1.79 1.89 1pbzA14 LYS 11 HG2 0.00 -0.03 0.06 -0.04 1.46 1.45 1pbzA14 LYS 11 HG3 -0.00 -0.05 0.01 -0.04 1.46 1.38 1pbzA14 LYS 11 HD2 0.00 -0.04 -0.03 -0.04 1.69 1.58 1pbzA14 LYS 11 HD3 0.01 0.09 -0.19 -0.04 1.68 1.54 1pbzA14 LYS 11 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 1pbzA14 LYS 11 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1pbzA14 ALA 12 H 0.03 0.51 -0.14 -0.55 8.40 8.25 1pbzA14 ALA 12 HA 0.02 0.10 0.63 -0.75 4.34 4.34 1pbzA14 ALA 12 HB3 0.05 -0.02 0.18 -0.04 1.41 1.57 1pbzA14 ALA 13 H 0.04 0.30 0.04 -0.55 8.40 8.24 1pbzA14 ALA 13 HA 0.01 -0.15 0.26 -0.75 4.34 3.72 1pbzA14 ALA 13 HB3 0.02 -0.01 0.02 -0.04 1.41 1.40 1pbzA14 GLU 14 H 0.02 0.18 -0.89 -0.55 8.60 7.36 1pbzA14 GLU 14 HA 0.01 -0.02 0.67 -0.75 4.29 4.20 1pbzA14 GLU 14 HB2 0.01 -0.10 0.07 -0.04 2.09 2.03 1pbzA14 GLU 14 HB3 0.01 0.15 0.19 -0.04 1.99 2.30 1pbzA14 GLU 14 HG2 0.01 0.01 -0.03 -0.04 2.34 2.29 1pbzA14 GLU 14 HG3 0.01 -0.09 0.02 -0.04 2.34 2.23 1pbzA14 ALA 15 H 0.01 0.13 0.20 -0.55 8.40 8.19 1pbzA14 ALA 15 HA 0.01 -0.17 0.32 -0.75 4.34 3.75 1pbzA14 ALA 15 HB3 0.00 -0.02 0.03 -0.04 1.41 1.38 1pbzA14 GLY 16 HA2 0.01 0.03 0.56 -0.51 4.01 4.09 1pbzA14 GLY 16 HA3 0.01 -0.22 0.39 -0.51 4.01 3.68 1pbzA14 CYS 17 H 0.01 0.05 -0.13 -0.55 8.50 7.89 1pbzA14 CYS 17 HA 0.01 0.22 -0.24 -0.75 4.58 3.81 1pbzA14 CYS 17 HB2 0.00 -0.09 0.02 -0.04 2.97 2.87 1pbzA14 CYS 17 HB3 0.00 0.22 0.13 -0.04 2.97 3.28