============================================================================= 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 -0.981 4.378 2.901 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pbzA10 CYS 1 H 0.01 0.00 0.09 -0.55 8.50 8.05 1pbzA10 CYS 1 HA 0.01 -0.00 0.19 -0.75 4.58 4.02 1pbzA10 CYS 1 HB2 0.01 0.02 0.06 -0.04 2.97 3.02 1pbzA10 CYS 1 HB3 0.01 0.00 0.01 -0.04 2.97 2.96 1pbzA10 GLY 2 H 0.01 0.16 0.04 -0.55 8.43 8.10 1pbzA10 GLY 2 HA2 -0.00 0.12 0.79 -0.51 4.01 4.41 1pbzA10 GLY 2 HA3 0.03 0.10 0.23 -0.51 4.01 3.87 1pbzA10 ALA 3 H -0.01 0.20 0.11 -0.55 8.40 8.16 1pbzA10 ALA 3 HA -0.00 0.19 0.77 -0.75 4.34 4.55 1pbzA10 ALA 3 HB3 -0.00 0.05 0.09 -0.04 1.41 1.51 1pbzA10 GLU 4 H -0.02 0.15 0.09 -0.55 8.60 8.27 1pbzA10 GLU 4 HA -0.04 0.15 0.61 -0.75 4.29 4.25 1pbzA10 GLU 4 HB2 -0.03 0.02 0.14 -0.04 2.09 2.19 1pbzA10 GLU 4 HB3 -0.04 0.01 0.10 -0.04 1.99 2.02 1pbzA10 GLU 4 HG2 -0.03 0.05 0.01 -0.04 2.34 2.33 1pbzA10 GLU 4 HG3 -0.04 0.02 -0.04 -0.04 2.34 2.24 1pbzA10 ALA 5 H -0.08 -0.01 -0.28 -0.55 8.40 7.48 1pbzA10 ALA 5 HA -0.30 0.11 0.48 -0.75 4.34 3.88 1pbzA10 ALA 5 HB3 -0.11 0.04 0.04 -0.04 1.41 1.34 1pbzA10 ALA 6 H -0.08 0.26 -0.31 -0.55 8.40 7.72 1pbzA10 ALA 6 HA 0.15 0.03 0.47 -0.75 4.34 4.23 1pbzA10 ALA 6 HB3 0.03 0.08 0.19 -0.04 1.41 1.67 1pbzA10 LYS 7 H -0.05 0.48 -0.16 -0.55 8.42 8.13 1pbzA10 LYS 7 HA -0.01 0.03 0.54 -0.75 4.32 4.13 1pbzA10 LYS 7 HB2 -0.02 0.04 0.18 -0.04 1.87 2.02 1pbzA10 LYS 7 HB3 -0.05 0.08 0.24 -0.04 1.79 2.02 1pbzA10 LYS 7 HG2 -0.02 0.02 -0.07 -0.04 1.46 1.35 1pbzA10 LYS 7 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.44 1pbzA10 LYS 7 HD2 -0.02 -0.04 0.04 -0.04 1.69 1.63 1pbzA10 LYS 7 HD3 -0.03 0.00 0.06 -0.04 1.68 1.68 1pbzA10 LYS 7 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 1pbzA10 LYS 7 HE3 -0.01 0.00 0.00 -0.04 2.99 2.94 1pbzA10 ALA 8 H -0.11 0.49 -0.10 -0.55 8.40 8.13 1pbzA10 ALA 8 HA -0.04 0.01 0.48 -0.75 4.34 4.03 1pbzA10 ALA 8 HB3 -0.14 0.04 0.12 -0.04 1.41 1.40 1pbzA10 HIS 9 H -0.20 0.49 -0.12 -0.55 8.41 8.03 1pbzA10 HIS 9 HA 0.00 -0.01 0.59 -0.75 4.63 4.45 1pbzA10 HIS 9 HB2 0.00 0.06 0.24 -0.04 3.26 3.52 1pbzA10 HIS 9 HB3 0.00 -0.04 0.06 -0.04 3.20 3.18 1pbzA10 HIS 9 HD2 0.00 -0.02 -0.05 -0.04 6.97 6.85 1pbzA10 HIS 9 HE1 0.00 -0.06 -0.11 -0.04 7.75 7.53 1pbzA10 ALA 10 H 0.07 0.38 0.03 -0.55 8.40 8.34 1pbzA10 ALA 10 HA 0.03 0.03 0.48 -0.75 4.34 4.13 1pbzA10 ALA 10 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 1pbzA10 LYS 11 H 0.02 0.37 -0.25 -0.55 8.42 8.00 1pbzA10 LYS 11 HA 0.01 -0.01 0.41 -0.75 4.32 3.97 1pbzA10 LYS 11 HB2 -0.00 0.02 0.14 -0.04 1.87 1.99 1pbzA10 LYS 11 HB3 0.00 0.06 0.22 -0.04 1.79 2.03 1pbzA10 LYS 11 HG2 -0.00 -0.04 0.01 -0.04 1.46 1.39 1pbzA10 LYS 11 HG3 0.01 0.03 -0.12 -0.04 1.46 1.33 1pbzA10 LYS 11 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.64 1pbzA10 LYS 11 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1pbzA10 LYS 11 HE2 0.00 0.00 0.06 -0.04 2.99 3.02 1pbzA10 LYS 11 HE3 0.00 -0.02 0.02 -0.04 2.99 2.96 1pbzA10 ALA 12 H 0.03 0.57 -0.05 -0.55 8.40 8.41 1pbzA10 ALA 12 HA 0.02 0.05 0.46 -0.75 4.34 4.12 1pbzA10 ALA 12 HB3 0.05 0.03 0.14 -0.04 1.41 1.59 1pbzA10 ALA 13 H 0.04 0.50 0.03 -0.55 8.40 8.42 1pbzA10 ALA 13 HA 0.01 -0.05 0.36 -0.75 4.34 3.91 1pbzA10 ALA 13 HB3 0.02 -0.01 0.12 -0.04 1.41 1.50 1pbzA10 GLU 14 H 0.02 0.13 -1.16 -0.55 8.60 7.04 1pbzA10 GLU 14 HA 0.01 0.01 0.77 -0.75 4.29 4.32 1pbzA10 GLU 14 HB2 0.01 -0.05 0.02 -0.04 2.09 2.02 1pbzA10 GLU 14 HB3 0.01 0.12 0.18 -0.04 1.99 2.26 1pbzA10 GLU 14 HG2 0.00 -0.01 -0.03 -0.04 2.34 2.26 1pbzA10 GLU 14 HG3 0.01 -0.09 0.00 -0.04 2.34 2.22 1pbzA10 ALA 15 H 0.01 0.42 0.17 -0.55 8.40 8.45 1pbzA10 ALA 15 HA 0.01 0.02 0.65 -0.75 4.34 4.26 1pbzA10 ALA 15 HB3 0.01 -0.04 0.17 -0.04 1.41 1.50 1pbzA10 GLY 16 HA2 0.01 0.00 0.02 -0.51 4.01 3.53 1pbzA10 GLY 16 HA3 0.01 0.00 0.29 -0.51 4.01 3.80 1pbzA10 CYS 17 H 0.01 0.64 -0.62 -0.55 8.50 7.99 1pbzA10 CYS 17 HA 0.02 -0.09 0.12 -0.75 4.58 3.88 1pbzA10 CYS 17 HB2 0.02 -0.05 0.04 -0.04 2.97 2.95 1pbzA10 CYS 17 HB3 0.02 -0.06 -0.09 -0.04 2.97 2.80