============================================================================= 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 -0.426 4.393 2.841 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pbzA1 CYS 1 H 0.01 0.00 0.08 -0.55 8.50 8.04 1pbzA1 CYS 1 HA 0.01 0.00 0.18 -0.75 4.58 4.02 1pbzA1 CYS 1 HB2 0.01 0.02 0.06 -0.04 2.97 3.02 1pbzA1 CYS 1 HB3 0.02 -0.00 0.01 -0.04 2.97 2.95 1pbzA1 GLY 2 H 0.02 0.16 0.02 -0.55 8.43 8.08 1pbzA1 GLY 2 HA2 -0.01 0.11 0.76 -0.51 4.01 4.37 1pbzA1 GLY 2 HA3 0.02 0.09 0.17 -0.51 4.01 3.78 1pbzA1 ALA 3 H -0.00 0.23 0.14 -0.55 8.40 8.22 1pbzA1 ALA 3 HA 0.00 0.17 0.73 -0.75 4.34 4.48 1pbzA1 ALA 3 HB3 -0.00 0.05 0.10 -0.04 1.41 1.52 1pbzA1 GLU 4 H -0.02 0.14 0.06 -0.55 8.60 8.23 1pbzA1 GLU 4 HA -0.04 0.15 0.59 -0.75 4.29 4.24 1pbzA1 GLU 4 HB2 -0.04 -0.04 0.13 -0.04 2.09 2.11 1pbzA1 GLU 4 HB3 -0.04 0.09 0.02 -0.04 1.99 2.03 1pbzA1 GLU 4 HG2 -0.02 0.07 0.05 -0.04 2.34 2.40 1pbzA1 GLU 4 HG3 -0.02 -0.05 0.06 -0.04 2.34 2.29 1pbzA1 ALA 5 H -0.07 -0.01 -0.25 -0.55 8.40 7.52 1pbzA1 ALA 5 HA -0.30 0.09 0.45 -0.75 4.34 3.83 1pbzA1 ALA 5 HB3 -0.13 0.06 0.05 -0.04 1.41 1.35 1pbzA1 ALA 6 H -0.07 0.35 -0.23 -0.55 8.40 7.89 1pbzA1 ALA 6 HA 0.19 0.03 0.51 -0.75 4.34 4.31 1pbzA1 ALA 6 HB3 0.04 0.07 0.18 -0.04 1.41 1.66 1pbzA1 LYS 7 H -0.05 0.46 -0.17 -0.55 8.42 8.10 1pbzA1 LYS 7 HA -0.01 0.04 0.59 -0.75 4.32 4.19 1pbzA1 LYS 7 HB2 -0.02 0.03 0.17 -0.04 1.87 2.01 1pbzA1 LYS 7 HB3 -0.04 0.06 0.19 -0.04 1.79 1.96 1pbzA1 LYS 7 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.41 1pbzA1 LYS 7 HG3 -0.02 0.01 -0.09 -0.04 1.46 1.32 1pbzA1 LYS 7 HD2 -0.00 -0.02 0.10 -0.04 1.69 1.73 1pbzA1 LYS 7 HD3 -0.00 -0.00 0.03 -0.04 1.68 1.66 1pbzA1 LYS 7 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 1pbzA1 LYS 7 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 1pbzA1 ALA 8 H -0.10 0.55 -0.09 -0.55 8.40 8.21 1pbzA1 ALA 8 HA -0.03 0.01 0.51 -0.75 4.34 4.07 1pbzA1 ALA 8 HB3 -0.13 0.04 0.11 -0.04 1.41 1.39 1pbzA1 HIS 9 H -0.17 0.51 -0.10 -0.55 8.41 8.10 1pbzA1 HIS 9 HA 0.00 0.01 0.57 -0.75 4.63 4.46 1pbzA1 HIS 9 HB2 0.00 0.06 0.27 -0.04 3.26 3.55 1pbzA1 HIS 9 HB3 0.00 -0.01 0.08 -0.04 3.20 3.23 1pbzA1 HIS 9 HD2 0.00 -0.04 -0.02 -0.04 6.97 6.86 1pbzA1 HIS 9 HE1 0.00 -0.06 -0.11 -0.04 7.75 7.53 1pbzA1 ALA 10 H 0.09 0.36 0.06 -0.55 8.40 8.36 1pbzA1 ALA 10 HA 0.04 0.03 0.41 -0.75 4.34 4.06 1pbzA1 ALA 10 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 1pbzA1 LYS 11 H 0.02 0.35 -0.38 -0.55 8.42 7.86 1pbzA1 LYS 11 HA 0.01 0.00 0.42 -0.75 4.32 4.00 1pbzA1 LYS 11 HB2 -0.00 0.07 0.15 -0.04 1.87 2.05 1pbzA1 LYS 11 HB3 -0.00 0.03 0.20 -0.04 1.79 1.98 1pbzA1 LYS 11 HG2 -0.00 -0.04 -0.00 -0.04 1.46 1.38 1pbzA1 LYS 11 HG3 0.00 -0.02 -0.09 -0.04 1.46 1.31 1pbzA1 LYS 11 HD2 -0.00 0.00 0.03 -0.04 1.69 1.68 1pbzA1 LYS 11 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 1pbzA1 LYS 11 HE2 0.00 0.01 0.15 -0.04 2.99 3.11 1pbzA1 LYS 11 HE3 0.00 0.00 0.03 -0.04 2.99 2.99 1pbzA1 ALA 12 H 0.03 0.58 -0.18 -0.55 8.40 8.29 1pbzA1 ALA 12 HA 0.02 -0.06 0.68 -0.75 4.34 4.22 1pbzA1 ALA 12 HB3 0.04 -0.03 0.19 -0.04 1.41 1.57 1pbzA1 ALA 13 H 0.04 0.43 0.03 -0.55 8.40 8.35 1pbzA1 ALA 13 HA 0.01 -0.02 0.22 -0.75 4.34 3.79 1pbzA1 ALA 13 HB3 0.02 -0.00 0.05 -0.04 1.41 1.44 1pbzA1 GLU 14 H 0.02 0.14 -0.97 -0.55 8.60 7.24 1pbzA1 GLU 14 HA 0.01 0.01 0.64 -0.75 4.29 4.19 1pbzA1 GLU 14 HB2 0.01 -0.02 0.06 -0.04 2.09 2.10 1pbzA1 GLU 14 HB3 0.01 0.08 0.19 -0.04 1.99 2.23 1pbzA1 GLU 14 HG2 0.01 0.02 -0.12 -0.04 2.34 2.20 1pbzA1 GLU 14 HG3 0.01 -0.07 0.00 -0.04 2.34 2.24 1pbzA1 ALA 15 H 0.01 0.36 0.16 -0.55 8.40 8.38 1pbzA1 ALA 15 HA 0.01 0.10 0.82 -0.75 4.34 4.51 1pbzA1 ALA 15 HB3 0.00 -0.03 0.10 -0.04 1.41 1.45 1pbzA1 GLY 16 H 0.01 0.42 0.27 -0.55 8.43 8.58 1pbzA1 GLY 16 HA2 0.01 0.05 0.56 -0.51 4.01 4.12 1pbzA1 GLY 16 HA3 0.01 -0.20 0.43 -0.51 4.01 3.74 1pbzA1 CYS 17 H 0.02 0.03 -0.06 -0.55 8.50 7.94 1pbzA1 CYS 17 HA 0.01 0.18 -0.38 -0.75 4.58 3.63 1pbzA1 CYS 17 HB2 0.01 0.19 0.09 -0.04 2.97 3.21 1pbzA1 CYS 17 HB3 0.01 -0.04 -0.22 -0.04 2.97 2.68