============================================================================= 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 -5.346 0.759 -6.383 -99.200 -91.000 HIS 11 0.900 -7.396 1.386 1.344 -99.200 -91.000 HIS 14 0.900 -0.059 4.901 1.018 -99.200 -91.000 HIS 18 0.900 5.631 3.497 2.468 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kjnA17 LYS 1 HA -0.00 -0.05 0.19 -0.75 4.32 3.71 2kjnA17 LYS 1 HB2 -0.00 -0.02 0.14 -0.04 1.87 1.95 2kjnA17 LYS 1 HB3 -0.01 0.03 0.02 -0.04 1.79 1.80 2kjnA17 LYS 1 HG2 -0.00 -0.01 0.05 -0.04 1.46 1.45 2kjnA17 LYS 1 HG3 -0.00 -0.01 0.03 -0.04 1.46 1.44 2kjnA17 LYS 1 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 2kjnA17 LYS 1 HD3 -0.01 -0.00 -0.00 -0.04 1.68 1.63 2kjnA17 LYS 1 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 2kjnA17 LYS 1 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 2kjnA17 LYS 2 H -0.01 0.26 0.15 -0.55 8.42 8.28 2kjnA17 LYS 2 HA -0.00 0.03 0.36 -0.75 4.32 3.95 2kjnA17 LYS 2 HB2 -0.01 -0.21 0.21 -0.04 1.87 1.82 2kjnA17 LYS 2 HB3 -0.01 0.23 0.11 -0.04 1.79 2.08 2kjnA17 LYS 2 HG2 -0.01 -0.12 -0.38 -0.04 1.46 0.92 2kjnA17 LYS 2 HG3 -0.01 0.35 -0.24 -0.04 1.46 1.52 2kjnA17 LYS 2 HD2 -0.01 -0.06 -0.03 -0.04 1.69 1.55 2kjnA17 LYS 2 HD3 -0.01 -0.05 -0.09 -0.04 1.68 1.49 2kjnA17 LYS 2 HE2 -0.02 -0.11 -0.07 -0.04 2.99 2.76 2kjnA17 LYS 2 HE3 -0.01 -0.06 -0.10 -0.04 2.99 2.77 2kjnA17 ALA 3 H -0.01 0.07 0.14 -0.55 8.40 8.06 2kjnA17 ALA 3 HA -0.00 0.07 0.51 -0.75 4.34 4.16 2kjnA17 ALA 3 HB3 -0.01 -0.01 0.11 -0.04 1.41 1.47 2kjnA17 LEU 4 H -0.01 0.03 0.13 -0.55 8.37 7.98 2kjnA17 LEU 4 HA -0.01 0.11 0.42 -0.75 4.35 4.12 2kjnA17 LEU 4 HB2 -0.00 -0.01 0.17 -0.04 1.64 1.76 2kjnA17 LEU 4 HB3 -0.01 0.10 0.12 -0.04 1.64 1.81 2kjnA17 LEU 4 HG -0.01 0.02 0.16 -0.04 1.64 1.78 2kjnA17 LEU 4 HD13 -0.00 0.02 0.04 -0.04 0.93 0.94 2kjnA17 LEU 4 HD23 -0.00 0.02 0.08 -0.04 0.89 0.94 2kjnA17 LEU 5 H -0.01 0.04 0.13 -0.55 8.37 7.98 2kjnA17 LEU 5 HA -0.03 0.07 0.37 -0.75 4.35 4.01 2kjnA17 LEU 5 HB2 -0.02 -0.03 0.11 -0.04 1.64 1.67 2kjnA17 LEU 5 HB3 -0.04 -0.02 -0.06 -0.04 1.64 1.49 2kjnA17 LEU 5 HG -0.02 -0.00 0.03 -0.04 1.64 1.61 2kjnA17 LEU 5 HD13 -0.04 0.01 0.04 -0.04 0.93 0.90 2kjnA17 LEU 5 HD23 -0.01 0.01 0.03 -0.04 0.89 0.88 2kjnA17 ALA 6 H -0.05 0.18 0.17 -0.55 8.40 8.15 2kjnA17 ALA 6 HA -0.04 0.09 0.81 -0.75 4.34 4.45 2kjnA17 ALA 6 HB3 -0.04 0.04 -0.00 -0.04 1.41 1.36 2kjnA17 LEU 7 H -0.06 0.15 0.12 -0.55 8.37 8.03 2kjnA17 LEU 7 HA -0.21 0.02 0.53 -0.75 4.35 3.93 2kjnA17 LEU 7 HB2 -0.03 0.10 0.04 -0.04 1.64 1.71 2kjnA17 LEU 7 HB3 -0.09 -0.20 0.11 -0.04 1.64 1.41 2kjnA17 LEU 7 HG 0.00 0.07 0.05 -0.04 1.64 1.72 2kjnA17 LEU 7 HD13 0.16 0.02 0.00 -0.04 0.93 1.07 2kjnA17 LEU 7 HD23 -0.16 -0.02 -0.07 -0.04 0.89 0.61 2kjnA17 ALA 8 H -0.31 -0.20 0.23 -0.55 8.40 7.57 2kjnA17 ALA 8 HA -0.70 0.11 0.38 -0.75 4.34 3.38 2kjnA17 ALA 8 HB3 -0.15 0.07 -0.01 -0.04 1.41 1.27 2kjnA17 LEU 9 H -0.16 0.04 0.24 -0.55 8.37 7.94 2kjnA17 LEU 9 HA 0.02 0.27 0.71 -0.75 4.35 4.59 2kjnA17 LEU 9 HB2 -0.05 -0.11 0.24 -0.04 1.64 1.68 2kjnA17 LEU 9 HB3 0.04 0.09 0.05 -0.04 1.64 1.78 2kjnA17 LEU 9 HG -0.02 0.09 -0.00 -0.04 1.64 1.66 2kjnA17 LEU 9 HD13 -0.10 -0.01 0.04 -0.04 0.93 0.82 2kjnA17 LEU 9 HD23 -0.02 0.03 0.02 -0.04 0.89 0.89 2kjnA17 HIS 10 H -0.01 0.12 0.18 -0.55 8.41 8.15 2kjnA17 HIS 10 HA 0.07 0.12 0.37 -0.75 4.63 4.44 2kjnA17 HIS 10 HB2 0.12 -0.11 0.10 -0.04 3.26 3.34 2kjnA17 HIS 10 HB3 0.11 0.12 -0.04 -0.04 3.20 3.34 2kjnA17 HIS 10 HD2 0.03 -0.04 0.06 -0.04 6.97 6.97 2kjnA17 HIS 10 HE1 0.02 0.06 0.01 -0.04 7.75 7.79 2kjnA17 HIS 11 H 0.32 -0.08 -0.72 -0.55 8.41 7.40 2kjnA17 HIS 11 HA 0.15 0.07 0.26 -0.75 4.63 4.35 2kjnA17 HIS 11 HB2 0.06 0.15 -0.31 -0.04 3.26 3.12 2kjnA17 HIS 11 HB3 0.07 0.09 -0.08 -0.04 3.20 3.24 2kjnA17 HIS 11 HD2 0.08 -0.12 -0.09 -0.04 6.97 6.79 2kjnA17 HIS 11 HE1 0.02 0.06 -0.06 -0.04 7.75 7.73 2kjnA17 LEU 12 H 0.19 0.69 -0.22 -0.55 8.37 8.48 2kjnA17 LEU 12 HA 0.06 0.09 0.68 -0.75 4.35 4.43 2kjnA17 LEU 12 HB2 0.07 0.10 0.22 -0.04 1.64 1.99 2kjnA17 LEU 12 HB3 0.03 -0.01 0.00 -0.04 1.64 1.63 2kjnA17 LEU 12 HG 0.04 0.02 0.05 -0.04 1.64 1.72 2kjnA17 LEU 12 HD13 0.04 0.00 0.03 -0.04 0.93 0.95 2kjnA17 LEU 12 HD23 0.11 0.03 -0.00 -0.04 0.89 0.99 2kjnA17 ALA 13 H 0.13 0.47 0.00 -0.55 8.40 8.46 2kjnA17 ALA 13 HA 0.02 0.06 0.33 -0.75 4.34 4.00 2kjnA17 ALA 13 HB3 0.08 -0.00 0.03 -0.04 1.41 1.48 2kjnA17 HIS 14 H 0.19 0.83 -0.52 -0.55 8.41 8.36 2kjnA17 HIS 14 HA 0.02 0.03 0.45 -0.75 4.63 4.38 2kjnA17 HIS 14 HB2 0.04 -0.08 0.01 -0.04 3.26 3.19 2kjnA17 HIS 14 HB3 0.06 0.23 0.09 -0.04 3.20 3.55 2kjnA17 HIS 14 HD2 0.07 -0.06 -0.02 -0.04 6.97 6.92 2kjnA17 HIS 14 HE1 -0.00 0.00 -0.02 -0.04 7.75 7.69 2kjnA17 LEU 15 H -0.12 0.36 0.01 -0.55 8.37 8.08 2kjnA17 LEU 15 HA -0.19 0.01 0.45 -0.75 4.35 3.86 2kjnA17 LEU 15 HB2 -0.08 0.12 0.26 -0.04 1.64 1.90 2kjnA17 LEU 15 HB3 -0.06 -0.02 0.05 -0.04 1.64 1.56 2kjnA17 LEU 15 HG 0.03 -0.02 0.09 -0.04 1.64 1.70 2kjnA17 LEU 15 HD13 -0.33 0.06 0.11 -0.04 0.93 0.73 2kjnA17 LEU 15 HD23 0.02 0.02 0.07 -0.04 0.89 0.95 2kjnA17 ALA 16 H -0.12 0.72 -0.47 -0.55 8.40 7.98 2kjnA17 ALA 16 HA -0.22 0.01 0.40 -0.75 4.34 3.77 2kjnA17 ALA 16 HB3 -0.06 0.05 0.02 -0.04 1.41 1.39 2kjnA17 LEU 17 H -0.08 0.28 -0.36 -0.55 8.37 7.66 2kjnA17 LEU 17 HA -0.03 0.00 0.45 -0.75 4.35 4.02 2kjnA17 LEU 17 HB2 0.04 -0.07 0.13 -0.04 1.64 1.71 2kjnA17 LEU 17 HB3 0.11 0.15 0.38 -0.04 1.64 2.24 2kjnA17 LEU 17 HG 0.07 -0.04 -0.46 -0.04 1.64 1.17 2kjnA17 LEU 17 HD13 0.07 -0.02 -0.01 -0.04 0.93 0.93 2kjnA17 LEU 17 HD23 0.25 -0.02 0.03 -0.04 0.89 1.12 2kjnA17 HIS 18 H -0.08 0.44 -0.08 -0.55 8.41 8.14 2kjnA17 HIS 18 HA -0.00 0.07 0.59 -0.75 4.63 4.53 2kjnA17 HIS 18 HB2 -0.01 0.00 0.06 -0.04 3.26 3.27 2kjnA17 HIS 18 HB3 0.00 -0.00 0.11 -0.04 3.20 3.27 2kjnA17 HIS 18 HD2 -0.03 -0.03 -0.19 -0.04 6.97 6.67 2kjnA17 HIS 18 HE1 -0.18 -0.12 0.16 -0.04 7.75 7.56 2kjnA17 LEU 19 H -1.06 0.51 -0.08 -0.55 8.37 7.19 2kjnA17 LEU 19 HA -0.11 -0.00 0.34 -0.75 4.35 3.82 2kjnA17 LEU 19 HB2 -0.46 0.21 0.26 -0.04 1.64 1.61 2kjnA17 LEU 19 HB3 -0.17 0.02 -0.05 -0.04 1.64 1.40 2kjnA17 LEU 19 HG -0.12 -0.04 -0.01 -0.04 1.64 1.43 2kjnA17 LEU 19 HD13 -0.04 -0.01 0.05 -0.04 0.93 0.90 2kjnA17 LEU 19 HD23 -0.16 0.01 0.03 -0.04 0.89 0.73 2kjnA17 ALA 20 H -0.14 0.27 -0.95 -0.55 8.40 7.04 2kjnA17 ALA 20 HA -0.04 -0.02 0.39 -0.75 4.34 3.92 2kjnA17 ALA 20 HB3 -0.03 0.04 0.16 -0.04 1.41 1.54 2kjnA17 LEU 21 H -0.00 0.41 0.02 -0.55 8.37 8.25 2kjnA17 LEU 21 HA 0.01 -0.04 0.35 -0.75 4.35 3.91 2kjnA17 LEU 21 HB2 0.04 0.11 0.15 -0.04 1.64 1.90 2kjnA17 LEU 21 HB3 0.02 -0.02 0.02 -0.04 1.64 1.63 2kjnA17 LEU 21 HG 0.03 0.23 0.26 -0.04 1.64 2.12 2kjnA17 LEU 21 HD13 0.05 -0.03 0.04 -0.04 0.93 0.96 2kjnA17 LEU 21 HD23 0.02 -0.03 0.04 -0.04 0.89 0.88 2kjnA17 ALA 22 H 0.02 0.51 -0.33 -0.55 8.40 8.05 2kjnA17 ALA 22 HA 0.01 0.16 0.29 -0.75 4.34 4.05 2kjnA17 ALA 22 HB3 0.02 -0.02 0.04 -0.04 1.41 1.40 2kjnA17 LEU 23 H -0.01 0.49 -0.18 -0.55 8.37 8.11 2kjnA17 LEU 23 HA -0.01 -0.05 0.39 -0.75 4.35 3.92 2kjnA17 LEU 23 HB2 -0.03 0.10 0.25 -0.04 1.64 1.92 2kjnA17 LEU 23 HB3 -0.01 -0.04 0.05 -0.04 1.64 1.59 2kjnA17 LEU 23 HG -0.02 -0.08 0.01 -0.04 1.64 1.50 2kjnA17 LEU 23 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 2kjnA17 LEU 23 HD23 -0.02 0.00 0.01 -0.04 0.89 0.84 2kjnA17 LYS 24 H -0.01 0.78 -0.10 -0.55 8.42 8.55 2kjnA17 LYS 24 HA -0.00 -0.06 0.41 -0.75 4.32 3.92 2kjnA17 LYS 24 HB2 -0.00 0.03 0.07 -0.04 1.87 1.93 2kjnA17 LYS 24 HB3 0.00 -0.04 0.07 -0.04 1.79 1.78 2kjnA17 LYS 24 HG2 -0.00 -0.00 0.07 -0.04 1.46 1.48 2kjnA17 LYS 24 HG3 -0.00 -0.06 -0.00 -0.04 1.46 1.36 2kjnA17 LYS 24 HD2 0.00 0.01 -0.11 -0.04 1.69 1.55 2kjnA17 LYS 24 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.58 2kjnA17 LYS 24 HE2 0.00 0.04 -0.00 -0.04 2.99 2.99 2kjnA17 LYS 24 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.88 2kjnA17 LYS 25 H 0.00 0.89 -0.11 -0.55 8.42 8.64 2kjnA17 LYS 25 HA 0.00 0.10 0.36 -0.75 4.32 4.03 2kjnA17 LYS 25 HB2 0.00 -0.10 0.10 -0.04 1.87 1.83 2kjnA17 LYS 25 HB3 0.00 0.19 0.20 -0.04 1.79 2.14 2kjnA17 LYS 25 HG2 0.00 0.08 -0.31 -0.04 1.46 1.19 2kjnA17 LYS 25 HG3 0.00 0.12 -0.09 -0.04 1.46 1.45 2kjnA17 LYS 25 HD2 0.00 0.04 -0.00 -0.04 1.69 1.69 2kjnA17 LYS 25 HD3 0.00 -0.17 0.06 -0.04 1.68 1.53 2kjnA17 LYS 25 HE2 0.00 0.04 -0.02 -0.04 2.99 2.97 2kjnA17 LYS 25 HE3 0.00 -0.03 0.00 -0.04 2.99 2.93 2kjnA17 ALA 26 H 0.01 0.06 0.01 -0.55 8.40 7.93 2kjnA17 ALA 26 HA 0.01 0.10 0.17 -0.75 4.34 3.87 2kjnA17 ALA 26 HB3 0.01 0.04 -0.11 -0.04 1.41 1.30