============================================================================= 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 -0.960 4.476 3.019 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pbzA4 CYS 1 H -0.00 0.00 0.10 -0.55 8.50 8.05 1pbzA4 CYS 1 HA 0.01 0.02 0.18 -0.75 4.58 4.04 1pbzA4 CYS 1 HB2 0.01 0.03 0.06 -0.04 2.97 3.02 1pbzA4 CYS 1 HB3 0.01 -0.01 0.02 -0.04 2.97 2.94 1pbzA4 GLY 2 H -0.00 0.02 0.09 -0.55 8.43 7.99 1pbzA4 GLY 2 HA2 0.03 0.28 0.80 -0.51 4.01 4.61 1pbzA4 GLY 2 HA3 0.01 0.06 0.34 -0.51 4.01 3.91 1pbzA4 ALA 3 H -0.00 0.11 0.19 -0.55 8.40 8.15 1pbzA4 ALA 3 HA 0.00 0.20 0.61 -0.75 4.34 4.40 1pbzA4 ALA 3 HB3 -0.00 0.05 0.10 -0.04 1.41 1.51 1pbzA4 GLU 4 H -0.02 0.12 0.08 -0.55 8.60 8.23 1pbzA4 GLU 4 HA -0.04 0.16 0.64 -0.75 4.29 4.29 1pbzA4 GLU 4 HB2 -0.03 -0.04 0.11 -0.04 2.09 2.08 1pbzA4 GLU 4 HB3 -0.04 0.10 0.03 -0.04 1.99 2.04 1pbzA4 GLU 4 HG2 -0.02 -0.04 0.04 -0.04 2.34 2.28 1pbzA4 GLU 4 HG3 -0.02 0.07 0.04 -0.04 2.34 2.39 1pbzA4 ALA 5 H -0.07 -0.04 -0.38 -0.55 8.40 7.37 1pbzA4 ALA 5 HA -0.31 0.10 0.45 -0.75 4.34 3.82 1pbzA4 ALA 5 HB3 -0.07 0.06 -0.19 -0.04 1.41 1.17 1pbzA4 ALA 6 H -0.05 0.30 -0.25 -0.55 8.40 7.85 1pbzA4 ALA 6 HA 0.17 0.03 0.46 -0.75 4.34 4.24 1pbzA4 ALA 6 HB3 0.04 0.07 0.16 -0.04 1.41 1.63 1pbzA4 LYS 7 H -0.05 0.51 -0.16 -0.55 8.42 8.16 1pbzA4 LYS 7 HA -0.01 0.03 0.57 -0.75 4.32 4.16 1pbzA4 LYS 7 HB2 -0.02 0.04 0.16 -0.04 1.87 2.01 1pbzA4 LYS 7 HB3 -0.04 0.02 0.22 -0.04 1.79 1.95 1pbzA4 LYS 7 HG2 -0.02 -0.03 0.02 -0.04 1.46 1.39 1pbzA4 LYS 7 HG3 -0.02 0.02 -0.14 -0.04 1.46 1.28 1pbzA4 LYS 7 HD2 -0.01 -0.02 0.09 -0.04 1.69 1.71 1pbzA4 LYS 7 HD3 -0.01 -0.00 0.04 -0.04 1.68 1.67 1pbzA4 LYS 7 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.93 1pbzA4 LYS 7 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 1pbzA4 ALA 8 H -0.11 0.55 -0.11 -0.55 8.40 8.19 1pbzA4 ALA 8 HA -0.04 0.01 0.52 -0.75 4.34 4.07 1pbzA4 ALA 8 HB3 -0.16 0.05 0.12 -0.04 1.41 1.37 1pbzA4 HIS 9 H -0.21 0.54 -0.11 -0.55 8.41 8.09 1pbzA4 HIS 9 HA 0.00 -0.02 0.58 -0.75 4.63 4.43 1pbzA4 HIS 9 HB2 0.00 0.06 0.24 -0.04 3.26 3.52 1pbzA4 HIS 9 HB3 0.00 -0.02 0.07 -0.04 3.20 3.20 1pbzA4 HIS 9 HD2 0.00 -0.04 -0.06 -0.04 6.97 6.82 1pbzA4 HIS 9 HE1 0.00 -0.00 -0.10 -0.04 7.75 7.60 1pbzA4 ALA 10 H 0.08 0.39 0.07 -0.55 8.40 8.39 1pbzA4 ALA 10 HA 0.03 0.04 0.49 -0.75 4.34 4.15 1pbzA4 ALA 10 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 1pbzA4 LYS 11 H 0.01 0.37 -0.30 -0.55 8.42 7.96 1pbzA4 LYS 11 HA 0.01 -0.00 0.44 -0.75 4.32 4.01 1pbzA4 LYS 11 HB2 -0.00 0.06 0.16 -0.04 1.87 2.05 1pbzA4 LYS 11 HB3 -0.00 0.04 0.24 -0.04 1.79 2.03 1pbzA4 LYS 11 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.40 1pbzA4 LYS 11 HG3 0.00 -0.01 -0.09 -0.04 1.46 1.32 1pbzA4 LYS 11 HD2 0.00 0.00 0.08 -0.04 1.69 1.73 1pbzA4 LYS 11 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 1pbzA4 LYS 11 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1pbzA4 LYS 11 HE3 0.00 -0.07 0.10 -0.04 2.99 2.99 1pbzA4 ALA 12 H 0.03 0.60 -0.21 -0.55 8.40 8.27 1pbzA4 ALA 12 HA 0.02 -0.04 0.58 -0.75 4.34 4.15 1pbzA4 ALA 12 HB3 0.05 0.04 0.20 -0.04 1.41 1.67 1pbzA4 ALA 13 H 0.04 0.46 0.00 -0.55 8.40 8.35 1pbzA4 ALA 13 HA 0.01 -0.02 0.25 -0.75 4.34 3.83 1pbzA4 ALA 13 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 1pbzA4 GLU 14 H 0.02 0.09 -1.12 -0.55 8.60 7.03 1pbzA4 GLU 14 HA 0.01 0.03 0.66 -0.75 4.29 4.24 1pbzA4 GLU 14 HB2 0.01 -0.03 0.01 -0.04 2.09 2.04 1pbzA4 GLU 14 HB3 0.01 0.06 0.16 -0.04 1.99 2.18 1pbzA4 GLU 14 HG2 0.00 0.02 -0.08 -0.04 2.34 2.24 1pbzA4 GLU 14 HG3 0.00 -0.06 -0.01 -0.04 2.34 2.23 1pbzA4 ALA 15 H 0.01 0.35 0.20 -0.55 8.40 8.41 1pbzA4 ALA 15 HA 0.01 0.12 0.86 -0.75 4.34 4.57 1pbzA4 ALA 15 HB3 0.00 -0.04 0.09 -0.04 1.41 1.42 1pbzA4 GLY 16 H 0.01 0.35 0.33 -0.55 8.43 8.58 1pbzA4 GLY 16 HA2 0.01 0.04 0.56 -0.51 4.01 4.11 1pbzA4 GLY 16 HA3 0.01 -0.20 0.45 -0.51 4.01 3.76 1pbzA4 CYS 17 H 0.02 0.05 -0.05 -0.55 8.50 7.98 1pbzA4 CYS 17 HA 0.01 0.22 -0.34 -0.75 4.58 3.72 1pbzA4 CYS 17 HB2 0.00 -0.01 0.02 -0.04 2.97 2.94 1pbzA4 CYS 17 HB3 0.01 0.23 -0.09 -0.04 2.97 3.08