============================================================================= 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 -0.605 4.237 2.884 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pbzA5 CYS 1 H 0.04 0.00 0.06 -0.55 8.50 8.05 1pbzA5 CYS 1 HA 0.01 -0.00 0.16 -0.75 4.58 4.00 1pbzA5 CYS 1 HB2 0.04 -0.01 -0.01 -0.04 2.97 2.95 1pbzA5 CYS 1 HB3 0.02 -0.01 0.06 -0.04 2.97 3.00 1pbzA5 GLY 2 H 0.02 0.16 -0.03 -0.55 8.43 8.04 1pbzA5 GLY 2 HA2 -0.00 0.13 0.68 -0.51 4.01 4.31 1pbzA5 GLY 2 HA3 -0.00 0.06 0.22 -0.51 4.01 3.78 1pbzA5 ALA 3 H -0.00 0.26 0.14 -0.55 8.40 8.25 1pbzA5 ALA 3 HA 0.00 0.12 0.67 -0.75 4.34 4.38 1pbzA5 ALA 3 HB3 -0.00 0.06 0.11 -0.04 1.41 1.54 1pbzA5 GLU 4 H -0.02 0.12 -0.04 -0.55 8.60 8.11 1pbzA5 GLU 4 HA -0.04 0.14 0.62 -0.75 4.29 4.26 1pbzA5 GLU 4 HB2 -0.03 -0.04 0.11 -0.04 2.09 2.09 1pbzA5 GLU 4 HB3 -0.04 0.09 -0.02 -0.04 1.99 1.98 1pbzA5 GLU 4 HG2 -0.02 -0.03 0.04 -0.04 2.34 2.30 1pbzA5 GLU 4 HG3 -0.02 0.06 0.03 -0.04 2.34 2.37 1pbzA5 ALA 5 H -0.07 -0.00 -0.27 -0.55 8.40 7.50 1pbzA5 ALA 5 HA -0.30 0.09 0.50 -0.75 4.34 3.88 1pbzA5 ALA 5 HB3 -0.13 0.07 0.06 -0.04 1.41 1.38 1pbzA5 ALA 6 H -0.07 0.48 -0.07 -0.55 8.40 8.18 1pbzA5 ALA 6 HA 0.19 0.03 0.47 -0.75 4.34 4.28 1pbzA5 ALA 6 HB3 0.04 0.05 0.15 -0.04 1.41 1.61 1pbzA5 LYS 7 H -0.05 0.46 -0.16 -0.55 8.42 8.11 1pbzA5 LYS 7 HA -0.01 0.03 0.57 -0.75 4.32 4.16 1pbzA5 LYS 7 HB2 -0.02 0.04 0.19 -0.04 1.87 2.03 1pbzA5 LYS 7 HB3 -0.04 0.08 0.26 -0.04 1.79 2.05 1pbzA5 LYS 7 HG2 -0.02 0.02 -0.07 -0.04 1.46 1.35 1pbzA5 LYS 7 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.45 1pbzA5 LYS 7 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.66 1pbzA5 LYS 7 HD3 -0.02 -0.03 0.04 -0.04 1.68 1.63 1pbzA5 LYS 7 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.95 1pbzA5 LYS 7 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94 1pbzA5 ALA 8 H -0.10 0.50 -0.08 -0.55 8.40 8.17 1pbzA5 ALA 8 HA -0.03 0.01 0.49 -0.75 4.34 4.05 1pbzA5 ALA 8 HB3 -0.13 0.04 0.11 -0.04 1.41 1.39 1pbzA5 HIS 9 H -0.18 0.48 -0.12 -0.55 8.41 8.05 1pbzA5 HIS 9 HA 0.00 0.05 0.59 -0.75 4.63 4.51 1pbzA5 HIS 9 HB2 0.00 0.05 0.25 -0.04 3.26 3.53 1pbzA5 HIS 9 HB3 0.00 -0.03 0.06 -0.04 3.20 3.19 1pbzA5 HIS 9 HD2 0.00 -0.01 -0.04 -0.04 6.97 6.87 1pbzA5 HIS 9 HE1 0.00 -0.07 -0.12 -0.04 7.75 7.52 1pbzA5 ALA 10 H 0.08 0.37 0.06 -0.55 8.40 8.37 1pbzA5 ALA 10 HA 0.03 0.03 0.50 -0.75 4.34 4.15 1pbzA5 ALA 10 HB3 0.02 0.03 0.13 -0.04 1.41 1.55 1pbzA5 LYS 11 H 0.02 0.43 -0.20 -0.55 8.42 8.11 1pbzA5 LYS 11 HA 0.01 -0.00 0.39 -0.75 4.32 3.96 1pbzA5 LYS 11 HB2 0.00 0.03 0.14 -0.04 1.87 2.00 1pbzA5 LYS 11 HB3 0.00 0.06 0.18 -0.04 1.79 1.99 1pbzA5 LYS 11 HG2 0.00 -0.04 0.07 -0.04 1.46 1.46 1pbzA5 LYS 11 HG3 -0.00 -0.02 0.03 -0.04 1.46 1.42 1pbzA5 LYS 11 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.60 1pbzA5 LYS 11 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.60 1pbzA5 LYS 11 HE2 0.01 0.14 -0.29 -0.04 2.99 2.81 1pbzA5 LYS 11 HE3 0.01 -0.06 -0.27 -0.04 2.99 2.63 1pbzA5 ALA 12 H 0.03 0.49 -0.29 -0.55 8.40 8.09 1pbzA5 ALA 12 HA 0.02 -0.08 0.73 -0.75 4.34 4.25 1pbzA5 ALA 12 HB3 0.05 -0.03 0.19 -0.04 1.41 1.58 1pbzA5 ALA 13 H 0.04 0.51 0.05 -0.55 8.40 8.45 1pbzA5 ALA 13 HA 0.01 -0.08 0.26 -0.75 4.34 3.78 1pbzA5 ALA 13 HB3 0.02 -0.00 0.10 -0.04 1.41 1.49 1pbzA5 GLU 14 H 0.02 0.14 -1.06 -0.55 8.60 7.15 1pbzA5 GLU 14 HA 0.01 0.01 0.59 -0.75 4.29 4.14 1pbzA5 GLU 14 HB2 0.01 -0.04 0.03 -0.04 2.09 2.05 1pbzA5 GLU 14 HB3 0.01 0.09 0.14 -0.04 1.99 2.19 1pbzA5 GLU 14 HG2 0.01 0.03 -0.11 -0.04 2.34 2.23 1pbzA5 GLU 14 HG3 0.01 -0.05 -0.01 -0.04 2.34 2.25 1pbzA5 ALA 15 H 0.01 0.34 0.16 -0.55 8.40 8.36 1pbzA5 ALA 15 HA 0.01 0.10 0.77 -0.75 4.34 4.46 1pbzA5 ALA 15 HB3 0.01 -0.03 0.10 -0.04 1.41 1.45 1pbzA5 GLY 16 H 0.01 0.36 0.27 -0.55 8.43 8.53 1pbzA5 GLY 16 HA2 0.01 0.03 0.57 -0.51 4.01 4.12 1pbzA5 GLY 16 HA3 0.02 -0.17 0.43 -0.51 4.01 3.77 1pbzA5 CYS 17 H 0.02 0.07 -0.08 -0.55 8.50 7.97 1pbzA5 CYS 17 HA 0.01 0.23 -0.34 -0.75 4.58 3.73 1pbzA5 CYS 17 HB2 0.00 -0.00 0.02 -0.04 2.97 2.95 1pbzA5 CYS 17 HB3 0.01 0.21 -0.15 -0.04 2.97 2.99