============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 10 0.900 -4.995 0.797 -6.392 -99.200 -91.000 HIS 11 0.900 -6.238 2.320 2.533 -99.200 -91.000 HIS 14 0.900 0.241 4.693 1.199 -99.200 -91.000 HIS 18 0.900 5.912 3.306 2.345 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kjnA11 LYS 1 HA -0.00 -0.02 0.09 -0.75 4.32 3.63 2kjnA11 LYS 1 HB2 -0.00 0.02 0.03 -0.04 1.87 1.88 2kjnA11 LYS 1 HB3 -0.00 -0.02 0.05 -0.04 1.79 1.77 2kjnA11 LYS 1 HG2 -0.00 -0.00 0.04 -0.04 1.46 1.45 2kjnA11 LYS 1 HG3 -0.00 0.02 0.03 -0.04 1.46 1.47 2kjnA11 LYS 1 HD2 -0.00 0.03 0.02 -0.04 1.69 1.69 2kjnA11 LYS 1 HD3 -0.00 -0.03 0.04 -0.04 1.68 1.65 2kjnA11 LYS 1 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 2kjnA11 LYS 1 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 2kjnA11 LYS 2 H -0.00 0.08 0.03 -0.55 8.42 7.97 2kjnA11 LYS 2 HA -0.00 -0.02 0.40 -0.75 4.32 3.95 2kjnA11 LYS 2 HB2 -0.00 0.00 -0.39 -0.04 1.87 1.44 2kjnA11 LYS 2 HB3 -0.00 0.04 0.24 -0.04 1.79 2.03 2kjnA11 LYS 2 HG2 0.00 -0.05 0.08 -0.04 1.46 1.45 2kjnA11 LYS 2 HG3 -0.00 -0.03 -0.00 -0.04 1.46 1.38 2kjnA11 LYS 2 HD2 0.00 -0.06 0.00 -0.04 1.69 1.60 2kjnA11 LYS 2 HD3 0.00 0.00 0.01 -0.04 1.68 1.65 2kjnA11 LYS 2 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.92 2kjnA11 LYS 2 HE3 0.00 -0.09 -0.00 -0.04 2.99 2.86 2kjnA11 ALA 3 H -0.00 0.49 0.44 -0.55 8.40 8.78 2kjnA11 ALA 3 HA -0.00 0.03 0.36 -0.75 4.34 3.98 2kjnA11 ALA 3 HB3 -0.00 -0.01 -0.03 -0.04 1.41 1.32 2kjnA11 LEU 4 H -0.00 0.07 0.19 -0.55 8.37 8.08 2kjnA11 LEU 4 HA 0.00 0.25 0.86 -0.75 4.35 4.70 2kjnA11 LEU 4 HB2 -0.00 -0.00 0.14 -0.04 1.64 1.73 2kjnA11 LEU 4 HB3 -0.00 0.03 0.04 -0.04 1.64 1.67 2kjnA11 LEU 4 HG -0.00 0.02 0.01 -0.04 1.64 1.63 2kjnA11 LEU 4 HD13 -0.00 0.00 0.02 -0.04 0.93 0.91 2kjnA11 LEU 4 HD23 -0.00 -0.03 -0.09 -0.04 0.89 0.73 2kjnA11 LEU 5 H -0.00 0.02 0.01 -0.55 8.37 7.85 2kjnA11 LEU 5 HA -0.01 0.14 0.74 -0.75 4.35 4.46 2kjnA11 LEU 5 HB2 -0.01 -0.05 0.10 -0.04 1.64 1.64 2kjnA11 LEU 5 HB3 -0.01 0.03 -0.05 -0.04 1.64 1.56 2kjnA11 LEU 5 HG -0.01 0.01 0.04 -0.04 1.64 1.63 2kjnA11 LEU 5 HD13 -0.02 0.05 0.17 -0.04 0.93 1.08 2kjnA11 LEU 5 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.82 2kjnA11 ALA 6 H -0.01 0.18 0.23 -0.55 8.40 8.26 2kjnA11 ALA 6 HA 0.02 0.22 0.67 -0.75 4.34 4.49 2kjnA11 ALA 6 HB3 0.07 0.03 -0.12 -0.04 1.41 1.35 2kjnA11 LEU 7 H 0.06 0.24 0.08 -0.55 8.37 8.21 2kjnA11 LEU 7 HA -0.02 0.16 0.60 -0.75 4.35 4.33 2kjnA11 LEU 7 HB2 -0.00 0.11 0.21 -0.04 1.64 1.91 2kjnA11 LEU 7 HB3 -0.03 -0.26 0.28 -0.04 1.64 1.58 2kjnA11 LEU 7 HG -0.41 0.08 0.07 -0.04 1.64 1.33 2kjnA11 LEU 7 HD13 -0.21 -0.02 0.06 -0.04 0.93 0.72 2kjnA11 LEU 7 HD23 -0.07 0.02 -0.07 -0.04 0.89 0.73 2kjnA11 ALA 8 H -0.01 0.66 0.19 -0.55 8.40 8.70 2kjnA11 ALA 8 HA -0.27 0.08 0.28 -0.75 4.34 3.67 2kjnA11 ALA 8 HB3 -0.07 0.04 0.10 -0.04 1.41 1.43 2kjnA11 LEU 9 H 0.06 -0.04 -0.77 -0.55 8.37 7.08 2kjnA11 LEU 9 HA 0.09 0.18 0.57 -0.75 4.35 4.44 2kjnA11 LEU 9 HB2 0.07 -0.08 0.13 -0.04 1.64 1.72 2kjnA11 LEU 9 HB3 0.15 0.06 -0.01 -0.04 1.64 1.80 2kjnA11 LEU 9 HG 0.05 0.06 0.01 -0.04 1.64 1.71 2kjnA11 LEU 9 HD13 0.02 0.00 -0.04 -0.04 0.93 0.87 2kjnA11 LEU 9 HD23 0.04 0.02 0.00 -0.04 0.89 0.92 2kjnA11 HIS 10 H 0.23 0.11 0.07 -0.55 8.41 8.27 2kjnA11 HIS 10 HA 0.06 0.04 0.38 -0.75 4.63 4.35 2kjnA11 HIS 10 HB2 0.07 0.04 0.18 -0.04 3.26 3.51 2kjnA11 HIS 10 HB3 0.05 0.05 -0.01 -0.04 3.20 3.24 2kjnA11 HIS 10 HD2 0.04 -0.08 0.03 -0.04 6.97 6.91 2kjnA11 HIS 10 HE1 0.02 0.05 0.01 -0.04 7.75 7.78 2kjnA11 HIS 11 H 0.33 0.48 -0.65 -0.55 8.41 8.02 2kjnA11 HIS 11 HA 0.18 0.01 0.28 -0.75 4.63 4.34 2kjnA11 HIS 11 HB2 0.08 0.05 -0.22 -0.04 3.26 3.14 2kjnA11 HIS 11 HB3 0.08 0.05 -0.07 -0.04 3.20 3.22 2kjnA11 HIS 11 HD2 0.05 -0.02 -0.40 -0.04 6.97 6.55 2kjnA11 HIS 11 HE1 0.04 0.03 -0.03 -0.04 7.75 7.74 2kjnA11 LEU 12 H 0.18 0.83 -0.28 -0.55 8.37 8.56 2kjnA11 LEU 12 HA 0.06 0.06 0.61 -0.75 4.35 4.32 2kjnA11 LEU 12 HB2 0.07 0.12 0.21 -0.04 1.64 2.00 2kjnA11 LEU 12 HB3 0.03 -0.03 0.02 -0.04 1.64 1.62 2kjnA11 LEU 12 HG 0.06 -0.03 0.04 -0.04 1.64 1.67 2kjnA11 LEU 12 HD13 0.09 -0.05 0.15 -0.04 0.93 1.08 2kjnA11 LEU 12 HD23 0.03 -0.01 0.03 -0.04 0.89 0.90 2kjnA11 ALA 13 H 0.08 0.29 0.02 -0.55 8.40 8.24 2kjnA11 ALA 13 HA -0.02 0.03 0.33 -0.75 4.34 3.93 2kjnA11 ALA 13 HB3 -0.09 0.00 0.09 -0.04 1.41 1.38 2kjnA11 HIS 14 H 0.13 0.79 -0.59 -0.55 8.41 8.20 2kjnA11 HIS 14 HA 0.00 0.02 0.46 -0.75 4.63 4.36 2kjnA11 HIS 14 HB2 -0.03 -0.07 0.02 -0.04 3.26 3.15 2kjnA11 HIS 14 HB3 -0.02 0.20 0.11 -0.04 3.20 3.45 2kjnA11 HIS 14 HD2 -0.09 0.06 0.09 -0.04 6.97 6.99 2kjnA11 HIS 14 HE1 -0.06 -0.01 -0.05 -0.04 7.75 7.57 2kjnA11 LEU 15 H -0.19 0.45 0.08 -0.55 8.37 8.17 2kjnA11 LEU 15 HA -0.11 0.00 0.47 -0.75 4.35 3.96 2kjnA11 LEU 15 HB2 -0.08 0.11 0.29 -0.04 1.64 1.91 2kjnA11 LEU 15 HB3 -0.05 -0.03 0.04 -0.04 1.64 1.56 2kjnA11 LEU 15 HG -0.01 -0.02 0.08 -0.04 1.64 1.65 2kjnA11 LEU 15 HD13 -0.70 -0.04 0.04 -0.04 0.93 0.19 2kjnA11 LEU 15 HD23 0.02 0.05 0.09 -0.04 0.89 1.01 2kjnA11 ALA 16 H -0.08 0.85 -0.34 -0.55 8.40 8.28 2kjnA11 ALA 16 HA -0.16 0.01 0.41 -0.75 4.34 3.84 2kjnA11 ALA 16 HB3 -0.05 0.04 -0.01 -0.04 1.41 1.34 2kjnA11 LEU 17 H -0.02 0.27 -0.49 -0.55 8.37 7.59 2kjnA11 LEU 17 HA -0.02 0.01 0.50 -0.75 4.35 4.09 2kjnA11 LEU 17 HB2 0.03 -0.08 0.14 -0.04 1.64 1.68 2kjnA11 LEU 17 HB3 0.08 0.09 0.41 -0.04 1.64 2.19 2kjnA11 LEU 17 HG 0.20 -0.07 0.11 -0.04 1.64 1.85 2kjnA11 LEU 17 HD13 0.07 -0.04 -0.24 -0.04 0.93 0.69 2kjnA11 LEU 17 HD23 0.17 -0.04 0.05 -0.04 0.89 1.03 2kjnA11 HIS 18 H 0.13 0.46 -0.01 -0.55 8.41 8.44 2kjnA11 HIS 18 HA -0.00 0.06 0.62 -0.75 4.63 4.56 2kjnA11 HIS 18 HB2 -0.00 -0.01 0.09 -0.04 3.26 3.30 2kjnA11 HIS 18 HB3 0.02 0.02 0.13 -0.04 3.20 3.32 2kjnA11 HIS 18 HD2 -0.02 -0.03 -0.14 -0.04 6.97 6.73 2kjnA11 HIS 18 HE1 -0.17 -0.10 0.15 -0.04 7.75 7.59 2kjnA11 LEU 19 H -0.87 0.50 -0.14 -0.55 8.37 7.31 2kjnA11 LEU 19 HA -0.30 0.00 0.33 -0.75 4.35 3.63 2kjnA11 LEU 19 HB2 -0.37 0.11 0.27 -0.04 1.64 1.61 2kjnA11 LEU 19 HB3 -0.18 -0.00 -0.05 -0.04 1.64 1.36 2kjnA11 LEU 19 HG -0.18 -0.05 -0.02 -0.04 1.64 1.35 2kjnA11 LEU 19 HD13 -0.11 -0.01 0.04 -0.04 0.93 0.80 2kjnA11 LEU 19 HD23 -0.68 -0.05 0.05 -0.04 0.89 0.17 2kjnA11 ALA 20 H -0.14 0.19 -1.03 -0.55 8.40 6.87 2kjnA11 ALA 20 HA -0.05 0.01 0.44 -0.75 4.34 3.99 2kjnA11 ALA 20 HB3 -0.04 0.03 0.17 -0.04 1.41 1.54 2kjnA11 LEU 21 H -0.01 0.39 0.09 -0.55 8.37 8.29 2kjnA11 LEU 21 HA 0.00 -0.02 0.44 -0.75 4.35 4.02 2kjnA11 LEU 21 HB2 0.05 0.06 0.24 -0.04 1.64 1.95 2kjnA11 LEU 21 HB3 0.02 -0.03 0.07 -0.04 1.64 1.66 2kjnA11 LEU 21 HG 0.02 0.22 0.22 -0.04 1.64 2.06 2kjnA11 LEU 21 HD13 0.05 -0.02 0.03 -0.04 0.93 0.94 2kjnA11 LEU 21 HD23 0.01 -0.02 0.04 -0.04 0.89 0.89 2kjnA11 ALA 22 H -0.00 0.91 -0.09 -0.55 8.40 8.67 2kjnA11 ALA 22 HA 0.01 0.02 0.36 -0.75 4.34 3.97 2kjnA11 ALA 22 HB3 0.00 0.00 0.02 -0.04 1.41 1.39 2kjnA11 LEU 23 H -0.03 0.25 -0.71 -0.55 8.37 7.34 2kjnA11 LEU 23 HA -0.02 -0.02 0.49 -0.75 4.35 4.06 2kjnA11 LEU 23 HB2 -0.04 0.08 0.17 -0.04 1.64 1.81 2kjnA11 LEU 23 HB3 -0.03 0.10 0.22 -0.04 1.64 1.89 2kjnA11 LEU 23 HG -0.02 -0.01 -0.11 -0.04 1.64 1.46 2kjnA11 LEU 23 HD13 -0.02 -0.02 0.01 -0.04 0.93 0.86 2kjnA11 LEU 23 HD23 -0.02 -0.03 -0.02 -0.04 0.89 0.78 2kjnA11 LYS 24 H -0.01 0.71 0.15 -0.55 8.42 8.71 2kjnA11 LYS 24 HA -0.01 -0.07 0.39 -0.75 4.32 3.88 2kjnA11 LYS 24 HB2 -0.01 -0.05 0.10 -0.04 1.87 1.87 2kjnA11 LYS 24 HB3 -0.00 0.06 0.22 -0.04 1.79 2.02 2kjnA11 LYS 24 HG2 -0.00 -0.02 0.06 -0.04 1.46 1.46 2kjnA11 LYS 24 HG3 -0.00 -0.07 0.01 -0.04 1.46 1.35 2kjnA11 LYS 24 HD2 0.00 -0.06 -0.05 -0.04 1.69 1.54 2kjnA11 LYS 24 HD3 0.00 0.13 -0.37 -0.04 1.68 1.40 2kjnA11 LYS 24 HE2 0.00 -0.04 -0.06 -0.04 2.99 2.85 2kjnA11 LYS 24 HE3 -0.00 0.01 -0.11 -0.04 2.99 2.85 2kjnA11 LYS 25 H -0.00 0.79 -0.09 -0.55 8.42 8.56 2kjnA11 LYS 25 HA 0.00 0.09 0.92 -0.75 4.32 4.58 2kjnA11 LYS 25 HB2 0.00 -0.02 -0.02 -0.04 1.87 1.80 2kjnA11 LYS 25 HB3 0.00 -0.06 -0.05 -0.04 1.79 1.64 2kjnA11 LYS 25 HG2 0.01 -0.07 -0.03 -0.04 1.46 1.32 2kjnA11 LYS 25 HG3 0.01 0.14 0.06 -0.04 1.46 1.63 2kjnA11 LYS 25 HD2 0.01 -0.04 -0.07 -0.04 1.69 1.55 2kjnA11 LYS 25 HD3 0.01 -0.07 -0.09 -0.04 1.68 1.50 2kjnA11 LYS 25 HE2 0.01 0.13 -0.29 -0.04 2.99 2.79 2kjnA11 LYS 25 HE3 0.01 -0.05 -0.11 -0.04 2.99 2.80 2kjnA11 ALA 26 H 0.00 0.09 0.04 -0.55 8.40 7.98 2kjnA11 ALA 26 HA 0.00 0.24 0.31 -0.75 4.34 4.14 2kjnA11 ALA 26 HB3 0.00 -0.00 0.08 -0.04 1.41 1.45