============================================================================= 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 -0.834 4.951 3.625 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pbzA12 CYS 1 H -0.00 0.00 0.11 -0.55 8.50 8.06 1pbzA12 CYS 1 HA -0.01 -0.04 0.19 -0.75 4.58 3.97 1pbzA12 CYS 1 HB2 -0.00 0.03 0.06 -0.04 2.97 3.03 1pbzA12 CYS 1 HB3 0.00 0.02 0.01 -0.04 2.97 2.96 1pbzA12 GLY 2 H 0.00 0.15 0.13 -0.55 8.43 8.17 1pbzA12 GLY 2 HA2 0.03 0.20 0.77 -0.51 4.01 4.50 1pbzA12 GLY 2 HA3 0.02 0.10 0.34 -0.51 4.01 3.96 1pbzA12 ALA 3 H -0.01 0.07 0.08 -0.55 8.40 8.00 1pbzA12 ALA 3 HA -0.00 0.18 0.60 -0.75 4.34 4.36 1pbzA12 ALA 3 HB3 -0.00 0.04 0.08 -0.04 1.41 1.49 1pbzA12 GLU 4 H -0.03 0.11 -0.00 -0.55 8.60 8.14 1pbzA12 GLU 4 HA -0.04 0.14 0.59 -0.75 4.29 4.23 1pbzA12 GLU 4 HB2 -0.04 -0.03 0.07 -0.04 2.09 2.05 1pbzA12 GLU 4 HB3 -0.04 0.09 0.00 -0.04 1.99 2.00 1pbzA12 GLU 4 HG2 -0.02 -0.05 0.05 -0.04 2.34 2.27 1pbzA12 GLU 4 HG3 -0.02 0.06 0.03 -0.04 2.34 2.37 1pbzA12 ALA 5 H -0.08 -0.01 -0.44 -0.55 8.40 7.33 1pbzA12 ALA 5 HA -0.31 0.07 0.47 -0.75 4.34 3.81 1pbzA12 ALA 5 HB3 -0.12 0.05 0.05 -0.04 1.41 1.35 1pbzA12 ALA 6 H -0.08 0.34 -0.26 -0.55 8.40 7.86 1pbzA12 ALA 6 HA 0.12 0.02 0.48 -0.75 4.34 4.21 1pbzA12 ALA 6 HB3 0.03 0.07 0.17 -0.04 1.41 1.63 1pbzA12 LYS 7 H -0.05 0.47 -0.18 -0.55 8.42 8.10 1pbzA12 LYS 7 HA -0.01 0.03 0.56 -0.75 4.32 4.15 1pbzA12 LYS 7 HB2 -0.02 0.04 0.17 -0.04 1.87 2.01 1pbzA12 LYS 7 HB3 -0.04 0.10 0.21 -0.04 1.79 2.02 1pbzA12 LYS 7 HG2 -0.02 0.01 -0.09 -0.04 1.46 1.32 1pbzA12 LYS 7 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.44 1pbzA12 LYS 7 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 1pbzA12 LYS 7 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.62 1pbzA12 LYS 7 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 1pbzA12 LYS 7 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 1pbzA12 ALA 8 H -0.11 0.49 -0.10 -0.55 8.40 8.13 1pbzA12 ALA 8 HA -0.03 0.00 0.49 -0.75 4.34 4.05 1pbzA12 ALA 8 HB3 -0.13 0.04 0.11 -0.04 1.41 1.39 1pbzA12 HIS 9 H -0.18 0.51 -0.12 -0.55 8.41 8.07 1pbzA12 HIS 9 HA 0.00 0.04 0.63 -0.75 4.63 4.55 1pbzA12 HIS 9 HB2 0.00 0.04 0.26 -0.04 3.26 3.52 1pbzA12 HIS 9 HB3 0.00 -0.04 0.07 -0.04 3.20 3.19 1pbzA12 HIS 9 HD2 0.00 -0.01 -0.05 -0.04 6.97 6.87 1pbzA12 HIS 9 HE1 0.00 -0.04 -0.07 -0.04 7.75 7.60 1pbzA12 ALA 10 H 0.08 0.38 0.07 -0.55 8.40 8.38 1pbzA12 ALA 10 HA 0.03 0.02 0.44 -0.75 4.34 4.08 1pbzA12 ALA 10 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 1pbzA12 LYS 11 H 0.02 0.38 -0.32 -0.55 8.42 7.95 1pbzA12 LYS 11 HA 0.01 0.02 0.40 -0.75 4.32 3.99 1pbzA12 LYS 11 HB2 -0.00 0.08 0.13 -0.04 1.87 2.05 1pbzA12 LYS 11 HB3 0.00 0.02 0.14 -0.04 1.79 1.91 1pbzA12 LYS 11 HG2 -0.00 -0.03 0.00 -0.04 1.46 1.39 1pbzA12 LYS 11 HG3 0.00 -0.02 -0.02 -0.04 1.46 1.38 1pbzA12 LYS 11 HD2 0.00 0.01 0.07 -0.04 1.69 1.72 1pbzA12 LYS 11 HD3 0.00 -0.01 0.02 -0.04 1.68 1.64 1pbzA12 LYS 11 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1pbzA12 LYS 11 HE3 0.00 -0.01 0.04 -0.04 2.99 2.98 1pbzA12 ALA 12 H 0.03 0.57 -0.15 -0.55 8.40 8.30 1pbzA12 ALA 12 HA 0.02 -0.08 0.71 -0.75 4.34 4.24 1pbzA12 ALA 12 HB3 0.05 -0.02 0.20 -0.04 1.41 1.59 1pbzA12 ALA 13 H 0.04 0.46 0.02 -0.55 8.40 8.37 1pbzA12 ALA 13 HA 0.01 -0.10 0.23 -0.75 4.34 3.73 1pbzA12 ALA 13 HB3 0.02 -0.01 0.08 -0.04 1.41 1.46 1pbzA12 GLU 14 H 0.02 0.17 -0.92 -0.55 8.60 7.32 1pbzA12 GLU 14 HA 0.01 0.01 0.65 -0.75 4.29 4.21 1pbzA12 GLU 14 HB2 0.01 -0.02 0.06 -0.04 2.09 2.09 1pbzA12 GLU 14 HB3 0.01 0.09 0.17 -0.04 1.99 2.22 1pbzA12 GLU 14 HG2 0.01 0.02 -0.12 -0.04 2.34 2.21 1pbzA12 GLU 14 HG3 0.01 -0.06 0.00 -0.04 2.34 2.25 1pbzA12 ALA 15 H 0.01 0.37 0.17 -0.55 8.40 8.40 1pbzA12 ALA 15 HA 0.01 0.08 0.77 -0.75 4.34 4.45 1pbzA12 ALA 15 HB3 0.01 -0.03 0.11 -0.04 1.41 1.45 1pbzA12 GLY 16 H 0.01 0.39 0.26 -0.55 8.43 8.55 1pbzA12 GLY 16 HA2 0.01 0.03 0.56 -0.51 4.01 4.10 1pbzA12 GLY 16 HA3 0.02 -0.17 0.41 -0.51 4.01 3.76 1pbzA12 CYS 17 H 0.02 0.09 -0.09 -0.55 8.50 7.97 1pbzA12 CYS 17 HA 0.01 0.21 -0.42 -0.75 4.58 3.62 1pbzA12 CYS 17 HB2 0.00 0.05 0.06 -0.04 2.97 3.04 1pbzA12 CYS 17 HB3 0.00 0.14 -0.20 -0.04 2.97 2.88