============================================================================= 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 -5.435 1.330 -5.583 -99.200 -91.000 HIS 11 0.900 -6.636 0.719 2.977 -99.200 -91.000 HIS 14 0.900 0.167 5.000 1.114 -99.200 -91.000 HIS 18 0.900 5.895 3.193 2.127 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kjnA16 LYS 1 HA -0.00 -0.06 0.09 -0.75 4.32 3.59 2kjnA16 LYS 1 HB2 -0.00 0.02 0.01 -0.04 1.87 1.86 2kjnA16 LYS 1 HB3 -0.00 -0.18 0.11 -0.04 1.79 1.67 2kjnA16 LYS 1 HG2 -0.00 -0.04 0.04 -0.04 1.46 1.42 2kjnA16 LYS 1 HG3 -0.00 0.02 0.04 -0.04 1.46 1.48 2kjnA16 LYS 1 HD2 -0.00 0.01 0.01 -0.04 1.69 1.68 2kjnA16 LYS 1 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 2kjnA16 LYS 1 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.96 2kjnA16 LYS 1 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 2kjnA16 LYS 2 H -0.00 -0.01 0.03 -0.55 8.42 7.88 2kjnA16 LYS 2 HA -0.00 -0.15 0.39 -0.75 4.32 3.80 2kjnA16 LYS 2 HB2 -0.00 -0.01 -0.43 -0.04 1.87 1.39 2kjnA16 LYS 2 HB3 -0.00 0.13 0.23 -0.04 1.79 2.11 2kjnA16 LYS 2 HG2 -0.00 -0.10 0.03 -0.04 1.46 1.34 2kjnA16 LYS 2 HG3 -0.00 -0.02 -0.02 -0.04 1.46 1.38 2kjnA16 LYS 2 HD2 -0.00 -0.03 -0.16 -0.04 1.69 1.45 2kjnA16 LYS 2 HD3 -0.01 -0.11 -0.06 -0.04 1.68 1.46 2kjnA16 LYS 2 HE2 -0.00 0.10 -0.05 -0.04 2.99 3.00 2kjnA16 LYS 2 HE3 -0.00 -0.03 0.10 -0.04 2.99 3.01 2kjnA16 ALA 3 H -0.00 -0.04 0.07 -0.55 8.40 7.89 2kjnA16 ALA 3 HA 0.00 0.16 0.47 -0.75 4.34 4.22 2kjnA16 ALA 3 HB3 0.00 -0.02 0.12 -0.04 1.41 1.47 2kjnA16 LEU 4 H 0.00 -0.04 0.07 -0.55 8.37 7.86 2kjnA16 LEU 4 HA 0.00 0.10 0.38 -0.75 4.35 4.08 2kjnA16 LEU 4 HB2 0.01 -0.06 0.06 -0.04 1.64 1.60 2kjnA16 LEU 4 HB3 0.01 -0.00 0.08 -0.04 1.64 1.69 2kjnA16 LEU 4 HG -0.00 -0.09 -0.00 -0.04 1.64 1.51 2kjnA16 LEU 4 HD13 -0.01 -0.00 -0.48 -0.04 0.93 0.40 2kjnA16 LEU 4 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 2kjnA16 LEU 5 H 0.01 0.04 0.10 -0.55 8.37 7.97 2kjnA16 LEU 5 HA 0.00 0.24 0.82 -0.75 4.35 4.66 2kjnA16 LEU 5 HB2 0.00 0.13 -0.08 -0.04 1.64 1.65 2kjnA16 LEU 5 HB3 0.01 -0.11 0.16 -0.04 1.64 1.65 2kjnA16 LEU 5 HG 0.00 0.01 -0.01 -0.04 1.64 1.60 2kjnA16 LEU 5 HD13 0.01 -0.03 -0.23 -0.04 0.93 0.64 2kjnA16 LEU 5 HD23 0.00 0.02 0.04 -0.04 0.89 0.91 2kjnA16 ALA 6 H 0.01 0.12 0.21 -0.55 8.40 8.20 2kjnA16 ALA 6 HA 0.03 0.18 0.93 -0.75 4.34 4.73 2kjnA16 ALA 6 HB3 0.06 0.04 0.06 -0.04 1.41 1.53 2kjnA16 LEU 7 H 0.07 0.14 0.13 -0.55 8.37 8.17 2kjnA16 LEU 7 HA 0.07 0.04 0.41 -0.75 4.35 4.11 2kjnA16 LEU 7 HB2 0.16 0.08 0.01 -0.04 1.64 1.85 2kjnA16 LEU 7 HB3 0.21 -0.24 0.08 -0.04 1.64 1.64 2kjnA16 LEU 7 HG -0.04 0.08 0.07 -0.04 1.64 1.72 2kjnA16 LEU 7 HD13 -0.22 0.01 -0.01 -0.04 0.93 0.67 2kjnA16 LEU 7 HD23 -0.07 -0.00 -0.06 -0.04 0.89 0.71 2kjnA16 ALA 8 H 0.15 -0.12 0.22 -0.55 8.40 8.11 2kjnA16 ALA 8 HA -0.36 0.30 0.88 -0.75 4.34 4.41 2kjnA16 ALA 8 HB3 -0.04 0.04 0.03 -0.04 1.41 1.41 2kjnA16 LEU 9 H 0.11 0.05 0.25 -0.55 8.37 8.23 2kjnA16 LEU 9 HA 0.05 0.27 0.75 -0.75 4.35 4.66 2kjnA16 LEU 9 HB2 0.06 -0.05 0.18 -0.04 1.64 1.79 2kjnA16 LEU 9 HB3 0.01 0.08 0.07 -0.04 1.64 1.76 2kjnA16 LEU 9 HG 0.02 0.10 0.05 -0.04 1.64 1.76 2kjnA16 LEU 9 HD13 0.00 -0.00 -0.16 -0.04 0.93 0.73 2kjnA16 LEU 9 HD23 0.06 -0.00 0.11 -0.04 0.89 1.01 2kjnA16 HIS 10 H 0.28 0.08 0.15 -0.55 8.41 8.37 2kjnA16 HIS 10 HA 0.07 0.10 0.35 -0.75 4.63 4.39 2kjnA16 HIS 10 HB2 0.09 -0.12 0.09 -0.04 3.26 3.29 2kjnA16 HIS 10 HB3 0.05 0.12 -0.07 -0.04 3.20 3.25 2kjnA16 HIS 10 HD2 0.04 -0.10 0.11 -0.04 6.97 6.97 2kjnA16 HIS 10 HE1 0.02 0.07 0.00 -0.04 7.75 7.80 2kjnA16 HIS 11 H 0.40 -0.06 -1.02 -0.55 8.41 7.19 2kjnA16 HIS 11 HA 0.11 0.05 0.22 -0.75 4.63 4.26 2kjnA16 HIS 11 HB2 0.06 0.22 -0.15 -0.04 3.26 3.35 2kjnA16 HIS 11 HB3 0.07 0.04 -0.09 -0.04 3.20 3.18 2kjnA16 HIS 11 HD2 0.06 -0.37 -0.60 -0.04 6.97 6.01 2kjnA16 HIS 11 HE1 0.02 0.01 -0.02 -0.04 7.75 7.72 2kjnA16 LEU 12 H 0.17 0.85 -0.16 -0.55 8.37 8.69 2kjnA16 LEU 12 HA 0.08 0.10 0.69 -0.75 4.35 4.47 2kjnA16 LEU 12 HB2 0.04 0.06 0.18 -0.04 1.64 1.89 2kjnA16 LEU 12 HB3 0.01 -0.00 -0.00 -0.04 1.64 1.61 2kjnA16 LEU 12 HG 0.09 -0.00 0.03 -0.04 1.64 1.71 2kjnA16 LEU 12 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 2kjnA16 LEU 12 HD23 0.05 0.01 0.01 -0.04 0.89 0.91 2kjnA16 ALA 13 H 0.04 0.32 -0.03 -0.55 8.40 8.18 2kjnA16 ALA 13 HA -0.04 0.05 0.31 -0.75 4.34 3.90 2kjnA16 ALA 13 HB3 -0.13 -0.00 0.05 -0.04 1.41 1.29 2kjnA16 HIS 14 H 0.16 0.74 -0.71 -0.55 8.41 8.05 2kjnA16 HIS 14 HA 0.04 0.04 0.47 -0.75 4.63 4.43 2kjnA16 HIS 14 HB2 0.05 -0.08 -0.01 -0.04 3.26 3.18 2kjnA16 HIS 14 HB3 0.04 0.25 0.08 -0.04 3.20 3.53 2kjnA16 HIS 14 HD2 0.05 -0.02 0.01 -0.04 6.97 6.97 2kjnA16 HIS 14 HE1 -0.00 0.01 -0.03 -0.04 7.75 7.68 2kjnA16 LEU 15 H 0.04 0.37 0.10 -0.55 8.37 8.33 2kjnA16 LEU 15 HA -0.01 0.01 0.46 -0.75 4.35 4.05 2kjnA16 LEU 15 HB2 0.01 0.05 0.31 -0.04 1.64 1.97 2kjnA16 LEU 15 HB3 -0.04 -0.02 0.02 -0.04 1.64 1.56 2kjnA16 LEU 15 HG 0.19 -0.01 0.08 -0.04 1.64 1.86 2kjnA16 LEU 15 HD13 0.06 -0.03 0.06 -0.04 0.93 0.99 2kjnA16 LEU 15 HD23 0.12 0.06 0.07 -0.04 0.89 1.09 2kjnA16 ALA 16 H -0.10 1.19 -0.26 -0.55 8.40 8.69 2kjnA16 ALA 16 HA -0.20 -0.01 0.31 -0.75 4.34 3.68 2kjnA16 ALA 16 HB3 -0.07 0.05 -0.05 -0.04 1.41 1.29 2kjnA16 LEU 17 H -0.12 0.35 -0.54 -0.55 8.37 7.53 2kjnA16 LEU 17 HA -0.04 0.01 0.46 -0.75 4.35 4.03 2kjnA16 LEU 17 HB2 0.03 -0.08 0.15 -0.04 1.64 1.70 2kjnA16 LEU 17 HB3 0.02 0.13 0.37 -0.04 1.64 2.12 2kjnA16 LEU 17 HG 0.03 -0.09 0.06 -0.04 1.64 1.60 2kjnA16 LEU 17 HD13 0.04 -0.03 -0.18 -0.04 0.93 0.72 2kjnA16 LEU 17 HD23 0.18 -0.03 0.04 -0.04 0.89 1.04 2kjnA16 HIS 18 H -0.12 0.41 -0.02 -0.55 8.41 8.13 2kjnA16 HIS 18 HA -0.04 0.07 0.63 -0.75 4.63 4.54 2kjnA16 HIS 18 HB2 -0.05 0.00 0.09 -0.04 3.26 3.26 2kjnA16 HIS 18 HB3 -0.09 -0.00 0.13 -0.04 3.20 3.19 2kjnA16 HIS 18 HD2 -0.05 -0.03 -0.22 -0.04 6.97 6.63 2kjnA16 HIS 18 HE1 -0.13 -0.10 0.14 -0.04 7.75 7.62 2kjnA16 LEU 19 H -1.10 0.81 0.04 -0.55 8.37 7.57 2kjnA16 LEU 19 HA -0.20 0.00 0.32 -0.75 4.35 3.71 2kjnA16 LEU 19 HB2 -0.46 0.20 0.09 -0.04 1.64 1.43 2kjnA16 LEU 19 HB3 -0.19 0.02 -0.09 -0.04 1.64 1.34 2kjnA16 LEU 19 HG -0.14 -0.05 -0.06 -0.04 1.64 1.36 2kjnA16 LEU 19 HD13 -0.06 -0.00 0.01 -0.04 0.93 0.84 2kjnA16 LEU 19 HD23 -0.21 -0.01 -0.02 -0.04 0.89 0.61 2kjnA16 ALA 20 H -0.17 0.29 -0.96 -0.55 8.40 7.02 2kjnA16 ALA 20 HA -0.06 -0.01 0.40 -0.75 4.34 3.91 2kjnA16 ALA 20 HB3 -0.04 0.03 0.18 -0.04 1.41 1.53 2kjnA16 LEU 21 H -0.02 0.37 0.08 -0.55 8.37 8.25 2kjnA16 LEU 21 HA -0.00 -0.03 0.46 -0.75 4.35 4.03 2kjnA16 LEU 21 HB2 0.03 0.06 0.27 -0.04 1.64 1.96 2kjnA16 LEU 21 HB3 0.02 -0.02 0.06 -0.04 1.64 1.66 2kjnA16 LEU 21 HG 0.01 -0.04 0.10 -0.04 1.64 1.67 2kjnA16 LEU 21 HD13 0.01 -0.02 0.12 -0.04 0.93 1.00 2kjnA16 LEU 21 HD23 0.02 -0.02 0.04 -0.04 0.89 0.89 2kjnA16 ALA 22 H 0.01 1.06 -0.09 -0.55 8.40 8.83 2kjnA16 ALA 22 HA 0.02 0.38 0.39 -0.75 4.34 4.37 2kjnA16 ALA 22 HB3 0.04 -0.04 -0.00 -0.04 1.41 1.38 2kjnA16 LEU 23 H -0.03 0.50 -0.43 -0.55 8.37 7.86 2kjnA16 LEU 23 HA -0.02 -0.07 0.34 -0.75 4.35 3.85 2kjnA16 LEU 23 HB2 -0.04 0.18 0.32 -0.04 1.64 2.05 2kjnA16 LEU 23 HB3 -0.02 -0.07 0.02 -0.04 1.64 1.53 2kjnA16 LEU 23 HG -0.03 -0.09 0.01 -0.04 1.64 1.49 2kjnA16 LEU 23 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.89 2kjnA16 LEU 23 HD23 -0.03 0.01 0.00 -0.04 0.89 0.84 2kjnA16 LYS 24 H -0.01 0.36 -0.24 -0.55 8.42 7.98 2kjnA16 LYS 24 HA -0.00 0.05 0.66 -0.75 4.32 4.27 2kjnA16 LYS 24 HB2 -0.01 -0.04 0.07 -0.04 1.87 1.85 2kjnA16 LYS 24 HB3 -0.00 0.03 0.17 -0.04 1.79 1.94 2kjnA16 LYS 24 HG2 -0.00 -0.01 0.06 -0.04 1.46 1.46 2kjnA16 LYS 24 HG3 -0.00 -0.06 0.00 -0.04 1.46 1.36 2kjnA16 LYS 24 HD2 0.00 -0.06 -0.07 -0.04 1.69 1.52 2kjnA16 LYS 24 HD3 0.00 0.15 -0.49 -0.04 1.68 1.30 2kjnA16 LYS 24 HE2 -0.00 -0.04 -0.04 -0.04 2.99 2.87 2kjnA16 LYS 24 HE3 0.00 -0.05 -0.10 -0.04 2.99 2.79 2kjnA16 LYS 25 H 0.00 1.07 0.22 -0.55 8.42 9.16 2kjnA16 LYS 25 HA 0.00 0.02 0.83 -0.75 4.32 4.41 2kjnA16 LYS 25 HB2 0.00 -0.04 0.10 -0.04 1.87 1.89 2kjnA16 LYS 25 HB3 0.01 -0.04 0.06 -0.04 1.79 1.78 2kjnA16 LYS 25 HG2 0.00 0.01 0.02 -0.04 1.46 1.44 2kjnA16 LYS 25 HG3 0.00 -0.05 -0.01 -0.04 1.46 1.37 2kjnA16 LYS 25 HD2 0.01 0.00 -0.21 -0.04 1.69 1.45 2kjnA16 LYS 25 HD3 0.00 -0.04 -0.08 -0.04 1.68 1.52 2kjnA16 LYS 25 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 2kjnA16 LYS 25 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 2kjnA16 ALA 26 H 0.00 0.12 0.03 -0.55 8.40 8.01 2kjnA16 ALA 26 HA 0.01 0.04 0.29 -0.75 4.34 3.92 2kjnA16 ALA 26 HB3 0.01 0.07 -0.06 -0.04 1.41 1.39