============================================================================= 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 -0.965 4.718 3.167 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pbzA11 CYS 1 H -0.00 0.00 0.09 -0.55 8.50 8.04 1pbzA11 CYS 1 HA 0.00 0.02 0.18 -0.75 4.58 4.02 1pbzA11 CYS 1 HB2 0.01 0.03 0.06 -0.04 2.97 3.03 1pbzA11 CYS 1 HB3 0.01 0.04 0.08 -0.04 2.97 3.06 1pbzA11 GLY 2 H 0.00 0.05 0.05 -0.55 8.43 7.99 1pbzA11 GLY 2 HA2 0.03 0.09 0.32 -0.51 4.01 3.94 1pbzA11 GLY 2 HA3 0.02 0.26 0.72 -0.51 4.01 4.50 1pbzA11 ALA 3 H -0.00 0.19 0.05 -0.55 8.40 8.10 1pbzA11 ALA 3 HA 0.00 0.19 0.65 -0.75 4.34 4.42 1pbzA11 ALA 3 HB3 -0.00 0.05 0.07 -0.04 1.41 1.49 1pbzA11 GLU 4 H -0.02 0.15 0.08 -0.55 8.60 8.27 1pbzA11 GLU 4 HA -0.04 0.17 0.60 -0.75 4.29 4.27 1pbzA11 GLU 4 HB2 -0.03 -0.07 0.13 -0.04 2.09 2.08 1pbzA11 GLU 4 HB3 -0.04 0.10 0.02 -0.04 1.99 2.02 1pbzA11 GLU 4 HG2 -0.02 0.07 0.05 -0.04 2.34 2.40 1pbzA11 GLU 4 HG3 -0.02 -0.03 0.06 -0.04 2.34 2.31 1pbzA11 ALA 5 H -0.06 -0.04 -0.25 -0.55 8.40 7.51 1pbzA11 ALA 5 HA -0.28 0.11 0.44 -0.75 4.34 3.86 1pbzA11 ALA 5 HB3 -0.05 0.03 0.02 -0.04 1.41 1.38 1pbzA11 ALA 6 H -0.04 0.25 -0.26 -0.55 8.40 7.80 1pbzA11 ALA 6 HA 0.15 0.02 0.53 -0.75 4.34 4.28 1pbzA11 ALA 6 HB3 0.04 0.08 0.19 -0.04 1.41 1.67 1pbzA11 LYS 7 H -0.05 0.49 -0.13 -0.55 8.42 8.18 1pbzA11 LYS 7 HA -0.01 0.04 0.64 -0.75 4.32 4.24 1pbzA11 LYS 7 HB2 -0.03 0.09 0.22 -0.04 1.87 2.12 1pbzA11 LYS 7 HB3 -0.03 0.01 0.05 -0.04 1.79 1.79 1pbzA11 LYS 7 HG2 -0.01 -0.00 0.05 -0.04 1.46 1.46 1pbzA11 LYS 7 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.44 1pbzA11 LYS 7 HD2 -0.01 0.01 0.02 -0.04 1.69 1.68 1pbzA11 LYS 7 HD3 -0.01 -0.03 0.12 -0.04 1.68 1.72 1pbzA11 LYS 7 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.96 1pbzA11 LYS 7 HE3 -0.00 0.02 0.01 -0.04 2.99 2.97 1pbzA11 ALA 8 H -0.12 0.57 -0.11 -0.55 8.40 8.19 1pbzA11 ALA 8 HA -0.06 0.03 0.50 -0.75 4.34 4.06 1pbzA11 ALA 8 HB3 -0.19 0.04 0.11 -0.04 1.41 1.33 1pbzA11 HIS 9 H -0.29 0.54 -0.03 -0.55 8.41 8.09 1pbzA11 HIS 9 HA 0.00 -0.01 0.56 -0.75 4.63 4.43 1pbzA11 HIS 9 HB2 0.00 0.06 0.27 -0.04 3.26 3.55 1pbzA11 HIS 9 HB3 0.00 -0.02 0.09 -0.04 3.20 3.22 1pbzA11 HIS 9 HD2 0.00 -0.02 -0.03 -0.04 6.97 6.87 1pbzA11 HIS 9 HE1 0.00 -0.08 -0.10 -0.04 7.75 7.53 1pbzA11 ALA 10 H 0.08 0.33 0.05 -0.55 8.40 8.31 1pbzA11 ALA 10 HA 0.03 0.03 0.42 -0.75 4.34 4.08 1pbzA11 ALA 10 HB3 0.02 0.02 0.11 -0.04 1.41 1.51 1pbzA11 LYS 11 H 0.00 0.40 -0.36 -0.55 8.42 7.90 1pbzA11 LYS 11 HA 0.00 -0.05 0.35 -0.75 4.32 3.86 1pbzA11 LYS 11 HB2 -0.01 0.13 0.21 -0.04 1.87 2.16 1pbzA11 LYS 11 HB3 -0.01 0.11 0.20 -0.04 1.79 2.05 1pbzA11 LYS 11 HG2 -0.00 -0.05 0.01 -0.04 1.46 1.37 1pbzA11 LYS 11 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.43 1pbzA11 LYS 11 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1pbzA11 LYS 11 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.59 1pbzA11 LYS 11 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.88 1pbzA11 LYS 11 HE3 -0.01 0.08 -0.01 -0.04 2.99 3.01 1pbzA11 ALA 12 H 0.02 0.45 -0.40 -0.55 8.40 7.93 1pbzA11 ALA 12 HA 0.02 -0.00 0.81 -0.75 4.34 4.41 1pbzA11 ALA 12 HB3 0.04 0.04 0.20 -0.04 1.41 1.64 1pbzA11 ALA 13 H 0.03 0.43 0.09 -0.55 8.40 8.41 1pbzA11 ALA 13 HA 0.01 -0.00 0.26 -0.75 4.34 3.86 1pbzA11 ALA 13 HB3 0.02 -0.01 0.10 -0.04 1.41 1.47 1pbzA11 GLU 14 H 0.01 0.13 -1.13 -0.55 8.60 7.07 1pbzA11 GLU 14 HA 0.01 0.06 0.61 -0.75 4.29 4.21 1pbzA11 GLU 14 HB2 0.01 -0.05 -0.16 -0.04 2.09 1.85 1pbzA11 GLU 14 HB3 0.01 0.00 -0.03 -0.04 1.99 1.93 1pbzA11 GLU 14 HG2 0.00 0.01 -0.08 -0.04 2.34 2.23 1pbzA11 GLU 14 HG3 0.00 -0.02 -0.05 -0.04 2.34 2.24 1pbzA11 ALA 15 H 0.01 0.27 0.16 -0.55 8.40 8.29 1pbzA11 ALA 15 HA 0.00 0.11 0.82 -0.75 4.34 4.51 1pbzA11 ALA 15 HB3 0.00 -0.02 0.12 -0.04 1.41 1.47 1pbzA11 GLY 16 H 0.01 0.42 0.28 -0.55 8.43 8.59 1pbzA11 GLY 16 HA2 0.01 0.03 0.59 -0.51 4.01 4.12 1pbzA11 GLY 16 HA3 0.01 -0.22 0.51 -0.51 4.01 3.80 1pbzA11 CYS 17 H 0.01 -0.02 -0.09 -0.55 8.50 7.85 1pbzA11 CYS 17 HA 0.01 0.10 -0.33 -0.75 4.58 3.61 1pbzA11 CYS 17 HB2 0.01 -0.06 -0.01 -0.04 2.97 2.88 1pbzA11 CYS 17 HB3 0.01 0.03 0.01 -0.04 2.97 2.97