============================================================================= 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 -0.264 4.750 2.746 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pbzA2 CYS 1 H 0.02 0.00 0.07 -0.55 8.50 8.04 1pbzA2 CYS 1 HA 0.01 -0.00 0.18 -0.75 4.58 4.01 1pbzA2 CYS 1 HB2 0.03 -0.01 -0.03 -0.04 2.97 2.93 1pbzA2 CYS 1 HB3 0.02 -0.00 0.05 -0.04 2.97 2.99 1pbzA2 GLY 2 H 0.02 0.15 -0.02 -0.55 8.43 8.04 1pbzA2 GLY 2 HA2 -0.01 0.12 0.71 -0.51 4.01 4.32 1pbzA2 GLY 2 HA3 -0.00 0.06 0.22 -0.51 4.01 3.78 1pbzA2 ALA 3 H -0.00 0.24 0.14 -0.55 8.40 8.24 1pbzA2 ALA 3 HA 0.00 0.14 0.73 -0.75 4.34 4.47 1pbzA2 ALA 3 HB3 -0.00 0.06 0.11 -0.04 1.41 1.54 1pbzA2 GLU 4 H -0.02 0.14 0.02 -0.55 8.60 8.18 1pbzA2 GLU 4 HA -0.04 0.15 0.61 -0.75 4.29 4.26 1pbzA2 GLU 4 HB2 -0.03 -0.03 0.12 -0.04 2.09 2.10 1pbzA2 GLU 4 HB3 -0.04 0.09 0.00 -0.04 1.99 2.00 1pbzA2 GLU 4 HG2 -0.02 -0.03 0.05 -0.04 2.34 2.30 1pbzA2 GLU 4 HG3 -0.02 0.07 0.04 -0.04 2.34 2.38 1pbzA2 ALA 5 H -0.07 0.00 -0.29 -0.55 8.40 7.49 1pbzA2 ALA 5 HA -0.31 0.09 0.46 -0.75 4.34 3.83 1pbzA2 ALA 5 HB3 -0.15 0.08 0.05 -0.04 1.41 1.36 1pbzA2 ALA 6 H -0.06 0.33 -0.19 -0.55 8.40 7.93 1pbzA2 ALA 6 HA 0.24 0.03 0.50 -0.75 4.34 4.35 1pbzA2 ALA 6 HB3 0.05 0.07 0.16 -0.04 1.41 1.65 1pbzA2 LYS 7 H -0.04 0.45 -0.14 -0.55 8.42 8.14 1pbzA2 LYS 7 HA -0.00 0.03 0.55 -0.75 4.32 4.15 1pbzA2 LYS 7 HB2 -0.01 0.03 0.17 -0.04 1.87 2.02 1pbzA2 LYS 7 HB3 -0.04 0.08 0.25 -0.04 1.79 2.05 1pbzA2 LYS 7 HG2 -0.02 0.02 -0.10 -0.04 1.46 1.32 1pbzA2 LYS 7 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.44 1pbzA2 LYS 7 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 1pbzA2 LYS 7 HD3 -0.02 -0.01 0.05 -0.04 1.68 1.65 1pbzA2 LYS 7 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.94 1pbzA2 LYS 7 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 1pbzA2 ALA 8 H -0.09 0.50 -0.15 -0.55 8.40 8.10 1pbzA2 ALA 8 HA -0.03 0.02 0.50 -0.75 4.34 4.07 1pbzA2 ALA 8 HB3 -0.14 0.05 0.12 -0.04 1.41 1.40 1pbzA2 HIS 9 H -0.16 0.58 -0.06 -0.55 8.41 8.23 1pbzA2 HIS 9 HA 0.00 -0.03 0.57 -0.75 4.63 4.42 1pbzA2 HIS 9 HB2 0.00 0.09 0.28 -0.04 3.26 3.59 1pbzA2 HIS 9 HB3 0.00 -0.03 0.08 -0.04 3.20 3.21 1pbzA2 HIS 9 HD2 0.00 -0.04 -0.03 -0.04 6.97 6.86 1pbzA2 HIS 9 HE1 0.00 -0.05 -0.12 -0.04 7.75 7.53 1pbzA2 ALA 10 H 0.09 0.43 0.04 -0.55 8.40 8.41 1pbzA2 ALA 10 HA 0.03 0.01 0.38 -0.75 4.34 4.01 1pbzA2 ALA 10 HB3 0.02 0.03 0.11 -0.04 1.41 1.54 1pbzA2 LYS 11 H 0.02 0.34 -0.39 -0.55 8.42 7.83 1pbzA2 LYS 11 HA 0.01 -0.01 0.41 -0.75 4.32 3.98 1pbzA2 LYS 11 HB2 0.00 0.07 0.16 -0.04 1.87 2.06 1pbzA2 LYS 11 HB3 0.00 0.07 0.26 -0.04 1.79 2.09 1pbzA2 LYS 11 HG2 0.00 -0.00 -0.14 -0.04 1.46 1.29 1pbzA2 LYS 11 HG3 0.00 -0.03 0.02 -0.04 1.46 1.41 1pbzA2 LYS 11 HD2 -0.01 0.03 0.05 -0.04 1.69 1.72 1pbzA2 LYS 11 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.60 1pbzA2 LYS 11 HE2 -0.02 0.05 -0.07 -0.04 2.99 2.91 1pbzA2 LYS 11 HE3 -0.02 -0.04 -0.00 -0.04 2.99 2.88 1pbzA2 ALA 12 H 0.03 0.61 -0.10 -0.55 8.40 8.40 1pbzA2 ALA 12 HA 0.02 -0.01 0.65 -0.75 4.34 4.25 1pbzA2 ALA 12 HB3 0.04 0.01 0.18 -0.04 1.41 1.60 1pbzA2 ALA 13 H 0.04 0.36 0.07 -0.55 8.40 8.32 1pbzA2 ALA 13 HA 0.01 -0.10 0.27 -0.75 4.34 3.77 1pbzA2 ALA 13 HB3 0.02 -0.01 0.02 -0.04 1.41 1.40 1pbzA2 GLU 14 H 0.02 0.22 -0.77 -0.55 8.60 7.53 1pbzA2 GLU 14 HA 0.01 0.03 0.66 -0.75 4.29 4.23 1pbzA2 GLU 14 HB2 0.01 -0.03 0.07 -0.04 2.09 2.09 1pbzA2 GLU 14 HB3 0.01 0.03 0.17 -0.04 1.99 2.15 1pbzA2 GLU 14 HG2 0.01 -0.06 -0.01 -0.04 2.34 2.23 1pbzA2 GLU 14 HG3 0.01 0.02 -0.08 -0.04 2.34 2.24 1pbzA2 ALA 15 H 0.01 0.35 0.18 -0.55 8.40 8.39 1pbzA2 ALA 15 HA 0.01 0.06 0.70 -0.75 4.34 4.35 1pbzA2 ALA 15 HB3 0.01 -0.02 0.13 -0.04 1.41 1.48 1pbzA2 GLY 16 H 0.01 0.44 0.21 -0.55 8.43 8.55 1pbzA2 GLY 16 HA2 0.01 0.03 0.53 -0.51 4.01 4.07 1pbzA2 GLY 16 HA3 0.01 -0.24 0.39 -0.51 4.01 3.66 1pbzA2 CYS 17 H 0.01 -0.06 -0.18 -0.55 8.50 7.73 1pbzA2 CYS 17 HA 0.01 0.19 -0.25 -0.75 4.58 3.78 1pbzA2 CYS 17 HB2 0.02 -0.08 -0.04 -0.04 2.97 2.83 1pbzA2 CYS 17 HB3 0.00 0.03 0.01 -0.04 2.97 2.97