============================================================================= 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 -4.851 0.475 -6.413 -99.200 -91.000 HIS 11 0.900 -5.695 2.794 2.354 -99.200 -91.000 HIS 14 0.900 0.291 4.573 0.896 -99.200 -91.000 HIS 18 0.900 5.772 3.076 2.399 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kjnA9 LYS 1 HA -0.00 -0.07 0.20 -0.75 4.32 3.69 2kjnA9 LYS 1 HB2 -0.00 -0.02 0.08 -0.04 1.87 1.90 2kjnA9 LYS 1 HB3 -0.00 -0.01 -0.06 -0.04 1.79 1.68 2kjnA9 LYS 1 HG2 -0.00 -0.00 0.04 -0.04 1.46 1.45 2kjnA9 LYS 1 HG3 -0.00 -0.00 0.02 -0.04 1.46 1.43 2kjnA9 LYS 1 HD2 -0.00 0.00 -0.04 -0.04 1.69 1.60 2kjnA9 LYS 1 HD3 -0.00 0.00 -0.00 -0.04 1.68 1.64 2kjnA9 LYS 1 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2kjnA9 LYS 1 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.94 2kjnA9 LYS 2 H -0.00 0.10 0.08 -0.55 8.42 8.04 2kjnA9 LYS 2 HA -0.00 0.10 0.72 -0.75 4.32 4.39 2kjnA9 LYS 2 HB2 0.00 -0.02 0.11 -0.04 1.87 1.92 2kjnA9 LYS 2 HB3 0.00 0.02 -0.06 -0.04 1.79 1.71 2kjnA9 LYS 2 HG2 -0.00 0.02 0.04 -0.04 1.46 1.48 2kjnA9 LYS 2 HG3 0.00 -0.02 0.02 -0.04 1.46 1.41 2kjnA9 LYS 2 HD2 -0.00 0.18 0.02 -0.04 1.69 1.85 2kjnA9 LYS 2 HD3 0.00 -0.06 0.06 -0.04 1.68 1.64 2kjnA9 LYS 2 HE2 0.00 -0.05 0.01 -0.04 2.99 2.92 2kjnA9 LYS 2 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.88 2kjnA9 ALA 3 H -0.00 0.13 0.16 -0.55 8.40 8.15 2kjnA9 ALA 3 HA -0.00 0.10 0.59 -0.75 4.34 4.27 2kjnA9 ALA 3 HB3 -0.01 0.00 -0.00 -0.04 1.41 1.36 2kjnA9 LEU 4 H -0.00 0.11 0.11 -0.55 8.37 8.04 2kjnA9 LEU 4 HA -0.00 0.14 0.38 -0.75 4.35 4.11 2kjnA9 LEU 4 HB2 -0.00 -0.14 0.22 -0.04 1.64 1.67 2kjnA9 LEU 4 HB3 -0.00 0.07 0.04 -0.04 1.64 1.71 2kjnA9 LEU 4 HG -0.00 0.01 0.09 -0.04 1.64 1.70 2kjnA9 LEU 4 HD13 -0.00 0.01 0.04 -0.04 0.93 0.93 2kjnA9 LEU 4 HD23 -0.00 0.02 -0.03 -0.04 0.89 0.84 2kjnA9 LEU 5 H -0.00 0.09 0.04 -0.55 8.37 7.95 2kjnA9 LEU 5 HA -0.01 0.06 0.32 -0.75 4.35 3.97 2kjnA9 LEU 5 HB2 -0.01 0.03 -0.31 -0.04 1.64 1.30 2kjnA9 LEU 5 HB3 -0.03 -0.00 -0.08 -0.04 1.64 1.48 2kjnA9 LEU 5 HG -0.03 0.05 -0.03 -0.04 1.64 1.59 2kjnA9 LEU 5 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.90 2kjnA9 LEU 5 HD23 -0.03 0.01 -0.06 -0.04 0.89 0.78 2kjnA9 ALA 6 H -0.01 0.12 0.08 -0.55 8.40 8.04 2kjnA9 ALA 6 HA 0.01 0.01 0.47 -0.75 4.34 4.08 2kjnA9 ALA 6 HB3 0.02 0.08 0.08 -0.04 1.41 1.55 2kjnA9 LEU 7 H 0.02 1.17 0.00 -0.55 8.37 9.02 2kjnA9 LEU 7 HA 0.12 -0.06 0.51 -0.75 4.35 4.16 2kjnA9 LEU 7 HB2 0.03 0.13 0.18 -0.04 1.64 1.94 2kjnA9 LEU 7 HB3 0.11 -0.03 0.17 -0.04 1.64 1.85 2kjnA9 LEU 7 HG -0.02 0.04 0.06 -0.04 1.64 1.68 2kjnA9 LEU 7 HD13 -0.05 -0.02 0.02 -0.04 0.93 0.83 2kjnA9 LEU 7 HD23 0.01 0.06 0.03 -0.04 0.89 0.94 2kjnA9 ALA 8 H 0.02 0.78 0.22 -0.55 8.40 8.88 2kjnA9 ALA 8 HA -0.42 0.23 0.80 -0.75 4.34 4.20 2kjnA9 ALA 8 HB3 -0.09 0.04 -0.05 -0.04 1.41 1.27 2kjnA9 LEU 9 H 0.05 0.11 0.27 -0.55 8.37 8.26 2kjnA9 LEU 9 HA 0.04 0.24 0.76 -0.75 4.35 4.63 2kjnA9 LEU 9 HB2 -0.02 -0.02 0.16 -0.04 1.64 1.72 2kjnA9 LEU 9 HB3 -0.02 0.07 0.09 -0.04 1.64 1.74 2kjnA9 LEU 9 HG 0.02 0.04 0.22 -0.04 1.64 1.88 2kjnA9 LEU 9 HD13 -0.00 0.03 0.06 -0.04 0.93 0.97 2kjnA9 LEU 9 HD23 -0.00 -0.00 -0.14 -0.04 0.89 0.71 2kjnA9 HIS 10 H 0.18 0.16 0.13 -0.55 8.41 8.33 2kjnA9 HIS 10 HA 0.07 0.09 0.36 -0.75 4.63 4.39 2kjnA9 HIS 10 HB2 0.10 -0.05 0.06 -0.04 3.26 3.33 2kjnA9 HIS 10 HB3 0.09 0.08 -0.09 -0.04 3.20 3.24 2kjnA9 HIS 10 HD2 0.03 -0.01 0.06 -0.04 6.97 7.00 2kjnA9 HIS 10 HE1 0.02 0.05 0.00 -0.04 7.75 7.78 2kjnA9 HIS 11 H 0.35 -0.01 -1.10 -0.55 8.41 7.09 2kjnA9 HIS 11 HA 0.21 0.06 0.22 -0.75 4.63 4.37 2kjnA9 HIS 11 HB2 0.08 0.15 -0.40 -0.04 3.26 3.06 2kjnA9 HIS 11 HB3 0.10 0.04 -0.12 -0.04 3.20 3.18 2kjnA9 HIS 11 HD2 0.06 -0.08 -0.12 -0.04 6.97 6.78 2kjnA9 HIS 11 HE1 0.03 -0.01 0.02 -0.04 7.75 7.75 2kjnA9 LEU 12 H 0.17 0.93 -0.22 -0.55 8.37 8.70 2kjnA9 LEU 12 HA 0.05 0.05 0.49 -0.75 4.35 4.18 2kjnA9 LEU 12 HB2 0.02 -0.02 0.11 -0.04 1.64 1.71 2kjnA9 LEU 12 HB3 0.01 -0.01 0.06 -0.04 1.64 1.66 2kjnA9 LEU 12 HG 0.09 0.07 0.22 -0.04 1.64 1.97 2kjnA9 LEU 12 HD13 0.01 -0.01 0.07 -0.04 0.93 0.96 2kjnA9 LEU 12 HD23 0.05 -0.00 0.02 -0.04 0.89 0.92 2kjnA9 ALA 13 H 0.05 0.20 -0.07 -0.55 8.40 8.04 2kjnA9 ALA 13 HA -0.00 0.04 0.36 -0.75 4.34 3.98 2kjnA9 ALA 13 HB3 0.03 0.01 0.11 -0.04 1.41 1.51 2kjnA9 HIS 14 H 0.18 0.70 -0.51 -0.55 8.41 8.23 2kjnA9 HIS 14 HA 0.05 0.04 0.49 -0.75 4.63 4.45 2kjnA9 HIS 14 HB2 0.02 -0.05 0.01 -0.04 3.26 3.19 2kjnA9 HIS 14 HB3 0.02 0.05 0.08 -0.04 3.20 3.31 2kjnA9 HIS 14 HD2 -0.19 0.02 0.08 -0.04 6.97 6.83 2kjnA9 HIS 14 HE1 -0.04 -0.01 -0.06 -0.04 7.75 7.60 2kjnA9 LEU 15 H -0.17 0.63 0.10 -0.55 8.37 8.39 2kjnA9 LEU 15 HA -0.16 -0.01 0.46 -0.75 4.35 3.89 2kjnA9 LEU 15 HB2 -0.08 0.12 0.29 -0.04 1.64 1.93 2kjnA9 LEU 15 HB3 -0.05 -0.03 0.03 -0.04 1.64 1.54 2kjnA9 LEU 15 HG 0.03 -0.02 0.06 -0.04 1.64 1.67 2kjnA9 LEU 15 HD13 -0.46 -0.03 0.03 -0.04 0.93 0.43 2kjnA9 LEU 15 HD23 0.04 0.06 -0.02 -0.04 0.89 0.93 2kjnA9 ALA 16 H -0.11 0.57 -0.50 -0.55 8.40 7.82 2kjnA9 ALA 16 HA -0.20 0.02 0.43 -0.75 4.34 3.83 2kjnA9 ALA 16 HB3 -0.06 0.07 0.04 -0.04 1.41 1.42 2kjnA9 LEU 17 H -0.05 0.24 -0.37 -0.55 8.37 7.64 2kjnA9 LEU 17 HA -0.00 0.02 0.46 -0.75 4.35 4.06 2kjnA9 LEU 17 HB2 0.07 -0.05 0.14 -0.04 1.64 1.77 2kjnA9 LEU 17 HB3 0.12 0.11 0.39 -0.04 1.64 2.22 2kjnA9 LEU 17 HG 0.08 -0.06 -0.45 -0.04 1.64 1.18 2kjnA9 LEU 17 HD13 0.08 -0.02 -0.00 -0.04 0.93 0.95 2kjnA9 LEU 17 HD23 0.27 -0.04 0.04 -0.04 0.89 1.11 2kjnA9 HIS 18 H 0.01 0.48 -0.08 -0.55 8.41 8.28 2kjnA9 HIS 18 HA -0.00 0.07 0.59 -0.75 4.63 4.54 2kjnA9 HIS 18 HB2 -0.01 -0.01 0.07 -0.04 3.26 3.27 2kjnA9 HIS 18 HB3 0.00 0.01 0.11 -0.04 3.20 3.28 2kjnA9 HIS 18 HD2 -0.03 -0.04 -0.17 -0.04 6.97 6.68 2kjnA9 HIS 18 HE1 -0.18 -0.11 0.16 -0.04 7.75 7.57 2kjnA9 LEU 19 H -1.06 0.50 -0.12 -0.55 8.37 7.14 2kjnA9 LEU 19 HA -0.21 -0.01 0.34 -0.75 4.35 3.72 2kjnA9 LEU 19 HB2 -0.46 0.23 0.31 -0.04 1.64 1.67 2kjnA9 LEU 19 HB3 -0.19 0.01 -0.03 -0.04 1.64 1.39 2kjnA9 LEU 19 HG -0.16 -0.04 0.00 -0.04 1.64 1.40 2kjnA9 LEU 19 HD13 -0.07 -0.01 0.05 -0.04 0.93 0.86 2kjnA9 LEU 19 HD23 -0.31 0.00 0.04 -0.04 0.89 0.58 2kjnA9 ALA 20 H -0.15 0.26 -0.98 -0.55 8.40 6.98 2kjnA9 ALA 20 HA -0.05 -0.00 0.45 -0.75 4.34 3.99 2kjnA9 ALA 20 HB3 -0.03 0.03 0.19 -0.04 1.41 1.57 2kjnA9 LEU 21 H -0.01 0.50 0.14 -0.55 8.37 8.45 2kjnA9 LEU 21 HA 0.01 0.01 0.41 -0.75 4.35 4.03 2kjnA9 LEU 21 HB2 0.05 0.04 0.28 -0.04 1.64 1.96 2kjnA9 LEU 21 HB3 0.03 -0.02 0.00 -0.04 1.64 1.61 2kjnA9 LEU 21 HG 0.03 -0.04 0.05 -0.04 1.64 1.64 2kjnA9 LEU 21 HD13 0.01 -0.00 0.04 -0.04 0.93 0.94 2kjnA9 LEU 21 HD23 0.02 0.03 0.08 -0.04 0.89 0.99 2kjnA9 ALA 22 H 0.01 1.04 -0.22 -0.55 8.40 8.68 2kjnA9 ALA 22 HA 0.02 -0.05 0.35 -0.75 4.34 3.91 2kjnA9 ALA 22 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 2kjnA9 LEU 23 H -0.03 0.45 -0.30 -0.55 8.37 7.95 2kjnA9 LEU 23 HA -0.01 -0.04 0.46 -0.75 4.35 4.00 2kjnA9 LEU 23 HB2 -0.03 0.07 0.21 -0.04 1.64 1.84 2kjnA9 LEU 23 HB3 -0.02 0.04 0.25 -0.04 1.64 1.87 2kjnA9 LEU 23 HG -0.01 0.01 -0.07 -0.04 1.64 1.52 2kjnA9 LEU 23 HD13 -0.02 -0.03 0.02 -0.04 0.93 0.87 2kjnA9 LEU 23 HD23 -0.02 -0.03 -0.02 -0.04 0.89 0.79 2kjnA9 LYS 24 H -0.01 1.03 0.13 -0.55 8.42 9.02 2kjnA9 LYS 24 HA -0.00 -0.08 0.36 -0.75 4.32 3.84 2kjnA9 LYS 24 HB2 -0.00 -0.09 0.06 -0.04 1.87 1.80 2kjnA9 LYS 24 HB3 0.00 0.07 0.18 -0.04 1.79 2.00 2kjnA9 LYS 24 HG2 0.00 -0.03 0.08 -0.04 1.46 1.46 2kjnA9 LYS 24 HG3 0.00 -0.12 0.02 -0.04 1.46 1.32 2kjnA9 LYS 24 HD2 0.00 -0.15 -0.01 -0.04 1.69 1.49 2kjnA9 LYS 24 HD3 0.00 0.23 -0.17 -0.04 1.68 1.70 2kjnA9 LYS 24 HE2 0.00 -0.08 0.02 -0.04 2.99 2.90 2kjnA9 LYS 24 HE3 0.00 0.05 -0.08 -0.04 2.99 2.92 2kjnA9 LYS 25 H 0.00 0.80 -0.28 -0.55 8.42 8.39 2kjnA9 LYS 25 HA 0.01 -0.06 0.27 -0.75 4.32 3.79 2kjnA9 LYS 25 HB2 0.00 0.36 -0.18 -0.04 1.87 2.00 2kjnA9 LYS 25 HB3 0.00 -0.03 0.06 -0.04 1.79 1.78 2kjnA9 LYS 25 HG2 0.01 -0.10 0.14 -0.04 1.46 1.46 2kjnA9 LYS 25 HG3 0.01 0.11 0.11 -0.04 1.46 1.65 2kjnA9 LYS 25 HD2 0.00 0.05 0.05 -0.04 1.69 1.75 2kjnA9 LYS 25 HD3 0.00 -0.01 0.08 -0.04 1.68 1.71 2kjnA9 LYS 25 HE2 0.00 0.02 0.04 -0.04 2.99 3.02 2kjnA9 LYS 25 HE3 0.00 0.01 0.04 -0.04 2.99 3.00 2kjnA9 ALA 26 H 0.00 0.05 0.09 -0.55 8.40 8.00 2kjnA9 ALA 26 HA 0.00 0.21 0.49 -0.75 4.34 4.29 2kjnA9 ALA 26 HB3 0.00 0.00 -0.07 -0.04 1.41 1.31