============================================================================= 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 -0.802 4.658 3.243 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pbzA13 CYS 1 H -0.00 0.00 0.10 -0.55 8.50 8.05 1pbzA13 CYS 1 HA 0.00 0.02 0.19 -0.75 4.58 4.04 1pbzA13 CYS 1 HB2 0.01 0.03 0.06 -0.04 2.97 3.02 1pbzA13 CYS 1 HB3 0.01 -0.01 0.03 -0.04 2.97 2.95 1pbzA13 GLY 2 H 0.00 0.04 0.10 -0.55 8.43 8.02 1pbzA13 GLY 2 HA2 0.03 0.26 0.74 -0.51 4.01 4.53 1pbzA13 GLY 2 HA3 0.01 0.06 0.34 -0.51 4.01 3.92 1pbzA13 ALA 3 H -0.00 0.10 0.17 -0.55 8.40 8.12 1pbzA13 ALA 3 HA 0.00 0.19 0.61 -0.75 4.34 4.38 1pbzA13 ALA 3 HB3 -0.00 0.05 0.09 -0.04 1.41 1.51 1pbzA13 GLU 4 H -0.02 0.08 0.04 -0.55 8.60 8.15 1pbzA13 GLU 4 HA -0.04 0.16 0.59 -0.75 4.29 4.24 1pbzA13 GLU 4 HB2 -0.03 -0.07 0.10 -0.04 2.09 2.04 1pbzA13 GLU 4 HB3 -0.04 0.11 -0.01 -0.04 1.99 2.00 1pbzA13 GLU 4 HG2 -0.02 -0.05 0.05 -0.04 2.34 2.29 1pbzA13 GLU 4 HG3 -0.02 0.05 0.04 -0.04 2.34 2.37 1pbzA13 ALA 5 H -0.07 -0.03 -0.40 -0.55 8.40 7.36 1pbzA13 ALA 5 HA -0.31 0.09 0.43 -0.75 4.34 3.79 1pbzA13 ALA 5 HB3 -0.08 0.04 -0.13 -0.04 1.41 1.21 1pbzA13 ALA 6 H -0.05 0.26 -0.28 -0.55 8.40 7.79 1pbzA13 ALA 6 HA 0.13 0.02 0.50 -0.75 4.34 4.23 1pbzA13 ALA 6 HB3 0.03 0.07 0.15 -0.04 1.41 1.62 1pbzA13 LYS 7 H -0.05 0.44 -0.23 -0.55 8.42 8.03 1pbzA13 LYS 7 HA -0.01 0.03 0.55 -0.75 4.32 4.14 1pbzA13 LYS 7 HB2 -0.02 -0.01 0.14 -0.04 1.87 1.94 1pbzA13 LYS 7 HB3 -0.04 0.08 0.24 -0.04 1.79 2.03 1pbzA13 LYS 7 HG2 -0.02 -0.00 -0.04 -0.04 1.46 1.36 1pbzA13 LYS 7 HG3 -0.02 -0.03 0.02 -0.04 1.46 1.39 1pbzA13 LYS 7 HD2 -0.04 0.06 -0.13 -0.04 1.69 1.54 1pbzA13 LYS 7 HD3 -0.02 -0.01 -0.07 -0.04 1.68 1.54 1pbzA13 LYS 7 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.92 1pbzA13 LYS 7 HE3 -0.03 -0.06 0.09 -0.04 2.99 2.94 1pbzA13 ALA 8 H -0.11 0.44 -0.11 -0.55 8.40 8.08 1pbzA13 ALA 8 HA -0.04 0.03 0.49 -0.75 4.34 4.06 1pbzA13 ALA 8 HB3 -0.16 0.04 0.11 -0.04 1.41 1.36 1pbzA13 HIS 9 H -0.22 0.54 -0.09 -0.55 8.41 8.11 1pbzA13 HIS 9 HA 0.00 -0.00 0.55 -0.75 4.63 4.42 1pbzA13 HIS 9 HB2 0.00 0.03 0.24 -0.04 3.26 3.49 1pbzA13 HIS 9 HB3 0.00 -0.04 0.06 -0.04 3.20 3.18 1pbzA13 HIS 9 HD2 0.00 -0.02 -0.05 -0.04 6.97 6.85 1pbzA13 HIS 9 HE1 0.00 -0.01 -0.07 -0.04 7.75 7.63 1pbzA13 ALA 10 H 0.08 0.36 0.05 -0.55 8.40 8.34 1pbzA13 ALA 10 HA 0.03 0.02 0.44 -0.75 4.34 4.07 1pbzA13 ALA 10 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 1pbzA13 LYS 11 H 0.01 0.38 -0.33 -0.55 8.42 7.93 1pbzA13 LYS 11 HA 0.01 -0.03 0.34 -0.75 4.32 3.89 1pbzA13 LYS 11 HB2 -0.00 0.05 0.15 -0.04 1.87 2.03 1pbzA13 LYS 11 HB3 -0.00 0.07 0.21 -0.04 1.79 2.03 1pbzA13 LYS 11 HG2 -0.00 -0.05 0.01 -0.04 1.46 1.37 1pbzA13 LYS 11 HG3 0.00 0.05 -0.11 -0.04 1.46 1.36 1pbzA13 LYS 11 HD2 0.00 -0.01 0.06 -0.04 1.69 1.69 1pbzA13 LYS 11 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.61 1pbzA13 LYS 11 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 1pbzA13 LYS 11 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 1pbzA13 ALA 12 H 0.03 0.45 -0.24 -0.55 8.40 8.08 1pbzA13 ALA 12 HA 0.02 0.12 0.54 -0.75 4.34 4.27 1pbzA13 ALA 12 HB3 0.04 0.02 0.14 -0.04 1.41 1.58 1pbzA13 ALA 13 H 0.03 0.49 0.06 -0.55 8.40 8.43 1pbzA13 ALA 13 HA 0.01 -0.05 0.34 -0.75 4.34 3.90 1pbzA13 ALA 13 HB3 0.02 -0.02 0.10 -0.04 1.41 1.47 1pbzA13 GLU 14 H 0.01 0.13 -1.18 -0.55 8.60 7.02 1pbzA13 GLU 14 HA 0.01 -0.00 0.72 -0.75 4.29 4.26 1pbzA13 GLU 14 HB2 0.01 -0.08 -0.00 -0.04 2.09 1.97 1pbzA13 GLU 14 HB3 0.01 0.13 0.14 -0.04 1.99 2.23 1pbzA13 GLU 14 HG2 0.00 -0.02 -0.06 -0.04 2.34 2.23 1pbzA13 GLU 14 HG3 0.01 -0.10 -0.01 -0.04 2.34 2.19 1pbzA13 ALA 15 H 0.01 0.40 0.16 -0.55 8.40 8.42 1pbzA13 ALA 15 HA 0.00 0.01 0.65 -0.75 4.34 4.25 1pbzA13 ALA 15 HB3 0.01 -0.03 0.19 -0.04 1.41 1.53 1pbzA13 GLY 16 HA2 0.01 0.01 0.02 -0.51 4.01 3.53 1pbzA13 GLY 16 HA3 0.01 0.00 0.29 -0.51 4.01 3.80 1pbzA13 CYS 17 H 0.01 0.72 -0.72 -0.55 8.50 7.97 1pbzA13 CYS 17 HA 0.02 -0.12 0.11 -0.75 4.58 3.83 1pbzA13 CYS 17 HB2 0.01 -0.07 -0.08 -0.04 2.97 2.79 1pbzA13 CYS 17 HB3 0.01 0.13 0.15 -0.04 2.97 3.22