============================================================================= 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 -6.029 2.698 -2.165 -99.200 -91.000 HIS 11 0.900 -5.593 3.006 2.458 -99.200 -91.000 HIS 14 0.900 0.288 4.838 1.101 -99.200 -91.000 HIS 18 0.900 5.861 3.195 2.358 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kjnA15 LYS 1 HA 0.01 -0.06 0.16 -0.75 4.32 3.68 2kjnA15 LYS 1 HB2 0.00 -0.01 -0.03 -0.04 1.87 1.79 2kjnA15 LYS 1 HB3 0.01 -0.01 0.11 -0.04 1.79 1.86 2kjnA15 LYS 1 HG2 0.00 -0.02 0.06 -0.04 1.46 1.46 2kjnA15 LYS 1 HG3 0.00 -0.01 0.03 -0.04 1.46 1.45 2kjnA15 LYS 1 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 2kjnA15 LYS 1 HD3 0.00 0.00 0.04 -0.04 1.68 1.68 2kjnA15 LYS 1 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 2kjnA15 LYS 1 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 2kjnA15 LYS 2 H 0.01 0.28 0.13 -0.55 8.42 8.28 2kjnA15 LYS 2 HA 0.01 0.06 0.37 -0.75 4.32 4.00 2kjnA15 LYS 2 HB2 0.01 0.00 -0.44 -0.04 1.87 1.40 2kjnA15 LYS 2 HB3 0.01 0.04 0.01 -0.04 1.79 1.81 2kjnA15 LYS 2 HG2 0.00 0.17 0.26 -0.04 1.46 1.85 2kjnA15 LYS 2 HG3 0.01 -0.02 0.05 -0.04 1.46 1.46 2kjnA15 LYS 2 HD2 0.01 -0.00 0.11 -0.04 1.69 1.77 2kjnA15 LYS 2 HD3 0.00 -0.02 0.15 -0.04 1.68 1.78 2kjnA15 LYS 2 HE2 0.00 0.00 0.04 -0.04 2.99 3.00 2kjnA15 LYS 2 HE3 0.00 -0.03 0.05 -0.04 2.99 2.97 2kjnA15 ALA 3 H 0.01 0.10 0.12 -0.55 8.40 8.08 2kjnA15 ALA 3 HA 0.01 0.04 0.49 -0.75 4.34 4.12 2kjnA15 ALA 3 HB3 0.00 0.00 0.09 -0.04 1.41 1.46 2kjnA15 LEU 4 H 0.01 0.07 0.21 -0.55 8.37 8.11 2kjnA15 LEU 4 HA 0.01 0.01 0.35 -0.75 4.35 3.96 2kjnA15 LEU 4 HB2 0.01 -0.04 -0.38 -0.04 1.64 1.19 2kjnA15 LEU 4 HB3 0.01 0.03 0.20 -0.04 1.64 1.84 2kjnA15 LEU 4 HG 0.01 0.01 0.14 -0.04 1.64 1.76 2kjnA15 LEU 4 HD13 0.00 -0.00 0.04 -0.04 0.93 0.93 2kjnA15 LEU 4 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 2kjnA15 LEU 5 H 0.02 0.16 0.14 -0.55 8.37 8.15 2kjnA15 LEU 5 HA 0.02 0.09 0.41 -0.75 4.35 4.12 2kjnA15 LEU 5 HB2 0.03 0.20 -0.25 -0.04 1.64 1.57 2kjnA15 LEU 5 HB3 0.04 -0.08 -0.10 -0.04 1.64 1.46 2kjnA15 LEU 5 HG 0.05 -0.01 -0.10 -0.04 1.64 1.53 2kjnA15 LEU 5 HD13 0.02 0.04 0.08 -0.04 0.93 1.02 2kjnA15 LEU 5 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.82 2kjnA15 ALA 6 H 0.03 0.20 0.08 -0.55 8.40 8.17 2kjnA15 ALA 6 HA 0.03 0.06 0.48 -0.75 4.34 4.16 2kjnA15 ALA 6 HB3 0.04 0.02 0.17 -0.04 1.41 1.60 2kjnA15 LEU 7 H 0.03 0.26 0.44 -0.55 8.37 8.55 2kjnA15 LEU 7 HA 0.15 0.12 0.89 -0.75 4.35 4.75 2kjnA15 LEU 7 HB2 0.01 0.16 0.16 -0.04 1.64 1.94 2kjnA15 LEU 7 HB3 -0.06 -0.01 0.08 -0.04 1.64 1.61 2kjnA15 LEU 7 HG 0.24 -0.09 0.08 -0.04 1.64 1.83 2kjnA15 LEU 7 HD13 0.09 0.02 -0.26 -0.04 0.93 0.74 2kjnA15 LEU 7 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 2kjnA15 ALA 8 H -0.02 0.18 0.13 -0.55 8.40 8.14 2kjnA15 ALA 8 HA -0.06 0.05 0.34 -0.75 4.34 3.91 2kjnA15 ALA 8 HB3 -0.04 0.06 0.01 -0.04 1.41 1.40 2kjnA15 LEU 9 H 0.04 0.22 -1.38 -0.55 8.37 6.70 2kjnA15 LEU 9 HA 0.03 0.18 0.39 -0.75 4.35 4.19 2kjnA15 LEU 9 HB2 0.08 0.06 -0.03 -0.04 1.64 1.70 2kjnA15 LEU 9 HB3 0.08 0.05 0.01 -0.04 1.64 1.74 2kjnA15 LEU 9 HG 0.03 0.02 0.01 -0.04 1.64 1.66 2kjnA15 LEU 9 HD13 0.02 -0.00 -0.04 -0.04 0.93 0.87 2kjnA15 LEU 9 HD23 0.04 0.01 -0.01 -0.04 0.89 0.89 2kjnA15 HIS 10 H 0.15 0.25 0.02 -0.55 8.41 8.28 2kjnA15 HIS 10 HA 0.04 0.14 0.44 -0.75 4.63 4.50 2kjnA15 HIS 10 HB2 0.01 0.09 0.08 -0.04 3.26 3.40 2kjnA15 HIS 10 HB3 0.03 0.08 0.14 -0.04 3.20 3.40 2kjnA15 HIS 10 HD2 0.07 0.10 0.07 -0.04 6.97 7.16 2kjnA15 HIS 10 HE1 -0.41 0.05 -0.08 -0.04 7.75 7.27 2kjnA15 HIS 11 H -0.51 -0.01 -0.45 -0.55 8.41 6.89 2kjnA15 HIS 11 HA -0.38 0.10 0.29 -0.75 4.63 3.89 2kjnA15 HIS 11 HB2 -0.29 -0.32 -0.05 -0.04 3.26 2.57 2kjnA15 HIS 11 HB3 -0.11 0.18 -0.07 -0.04 3.20 3.15 2kjnA15 HIS 11 HD2 -0.18 -0.09 0.08 -0.04 6.97 6.74 2kjnA15 HIS 11 HE1 -0.01 0.06 0.02 -0.04 7.75 7.77 2kjnA15 LEU 12 H 0.00 0.30 -1.05 -0.55 8.37 7.08 2kjnA15 LEU 12 HA 0.03 0.04 0.60 -0.75 4.35 4.26 2kjnA15 LEU 12 HB2 0.02 0.32 0.34 -0.04 1.64 2.27 2kjnA15 LEU 12 HB3 0.01 -0.02 0.07 -0.04 1.64 1.66 2kjnA15 LEU 12 HG -0.01 -0.08 0.08 -0.04 1.64 1.58 2kjnA15 LEU 12 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 2kjnA15 LEU 12 HD23 -0.00 -0.00 0.00 -0.04 0.89 0.85 2kjnA15 ALA 13 H 0.04 0.32 0.01 -0.55 8.40 8.23 2kjnA15 ALA 13 HA 0.02 0.04 0.37 -0.75 4.34 4.02 2kjnA15 ALA 13 HB3 0.08 0.03 0.13 -0.04 1.41 1.61 2kjnA15 HIS 14 H 0.13 0.44 -0.59 -0.55 8.41 7.84 2kjnA15 HIS 14 HA 0.05 0.06 0.44 -0.75 4.63 4.43 2kjnA15 HIS 14 HB2 0.02 -0.03 0.04 -0.04 3.26 3.26 2kjnA15 HIS 14 HB3 -0.04 0.14 0.13 -0.04 3.20 3.38 2kjnA15 HIS 14 HD2 0.06 -0.03 0.01 -0.04 6.97 6.97 2kjnA15 HIS 14 HE1 0.02 0.00 -0.02 -0.04 7.75 7.70 2kjnA15 LEU 15 H -0.07 0.43 -0.03 -0.55 8.37 8.17 2kjnA15 LEU 15 HA -0.09 -0.00 0.45 -0.75 4.35 3.95 2kjnA15 LEU 15 HB2 -0.05 0.14 0.28 -0.04 1.64 1.97 2kjnA15 LEU 15 HB3 -0.06 -0.03 0.04 -0.04 1.64 1.54 2kjnA15 LEU 15 HG 0.10 -0.03 0.08 -0.04 1.64 1.75 2kjnA15 LEU 15 HD13 -0.10 0.04 0.10 -0.04 0.93 0.93 2kjnA15 LEU 15 HD23 0.05 0.00 0.05 -0.04 0.89 0.95 2kjnA15 ALA 16 H -0.08 0.81 -0.34 -0.55 8.40 8.24 2kjnA15 ALA 16 HA -0.16 -0.01 0.35 -0.75 4.34 3.76 2kjnA15 ALA 16 HB3 -0.04 0.07 0.04 -0.04 1.41 1.44 2kjnA15 LEU 17 H -0.05 0.28 -0.56 -0.55 8.37 7.50 2kjnA15 LEU 17 HA -0.00 0.02 0.47 -0.75 4.35 4.09 2kjnA15 LEU 17 HB2 0.07 -0.07 0.13 -0.04 1.64 1.73 2kjnA15 LEU 17 HB3 0.10 0.07 0.36 -0.04 1.64 2.13 2kjnA15 LEU 17 HG 0.15 -0.08 0.07 -0.04 1.64 1.73 2kjnA15 LEU 17 HD13 0.08 -0.03 -0.19 -0.04 0.93 0.75 2kjnA15 LEU 17 HD23 0.25 -0.04 0.03 -0.04 0.89 1.10 2kjnA15 HIS 18 H 0.03 0.45 -0.01 -0.55 8.41 8.33 2kjnA15 HIS 18 HA -0.01 0.07 0.64 -0.75 4.63 4.57 2kjnA15 HIS 18 HB2 -0.02 -0.02 0.08 -0.04 3.26 3.26 2kjnA15 HIS 18 HB3 -0.03 0.01 0.12 -0.04 3.20 3.26 2kjnA15 HIS 18 HD2 -0.03 -0.04 -0.16 -0.04 6.97 6.69 2kjnA15 HIS 18 HE1 -0.16 -0.08 0.12 -0.04 7.75 7.58 2kjnA15 LEU 19 H -0.86 0.70 -0.02 -0.55 8.37 7.65 2kjnA15 LEU 19 HA -0.29 -0.02 0.34 -0.75 4.35 3.63 2kjnA15 LEU 19 HB2 -0.36 0.12 0.21 -0.04 1.64 1.56 2kjnA15 LEU 19 HB3 -0.18 -0.00 -0.05 -0.04 1.64 1.36 2kjnA15 LEU 19 HG -0.18 -0.04 -0.05 -0.04 1.64 1.33 2kjnA15 LEU 19 HD13 -0.11 -0.01 0.04 -0.04 0.93 0.80 2kjnA15 LEU 19 HD23 -0.70 -0.05 0.03 -0.04 0.89 0.12 2kjnA15 ALA 20 H -0.13 0.25 -0.98 -0.55 8.40 6.98 2kjnA15 ALA 20 HA -0.05 0.01 0.45 -0.75 4.34 4.00 2kjnA15 ALA 20 HB3 -0.03 0.08 0.17 -0.04 1.41 1.59 2kjnA15 LEU 21 H -0.01 0.42 0.09 -0.55 8.37 8.33 2kjnA15 LEU 21 HA 0.01 0.02 0.36 -0.75 4.35 3.99 2kjnA15 LEU 21 HB2 0.05 0.04 0.20 -0.04 1.64 1.88 2kjnA15 LEU 21 HB3 0.03 -0.04 0.03 -0.04 1.64 1.61 2kjnA15 LEU 21 HG 0.03 0.29 0.24 -0.04 1.64 2.17 2kjnA15 LEU 21 HD13 0.05 -0.03 0.01 -0.04 0.93 0.93 2kjnA15 LEU 21 HD23 0.02 -0.01 0.03 -0.04 0.89 0.88 2kjnA15 ALA 22 H 0.00 0.99 -0.17 -0.55 8.40 8.68 2kjnA15 ALA 22 HA 0.02 -0.07 0.35 -0.75 4.34 3.88 2kjnA15 ALA 22 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 2kjnA15 LEU 23 H -0.03 0.42 -0.34 -0.55 8.37 7.87 2kjnA15 LEU 23 HA -0.02 -0.05 0.43 -0.75 4.35 3.96 2kjnA15 LEU 23 HB2 -0.04 0.18 0.35 -0.04 1.64 2.10 2kjnA15 LEU 23 HB3 -0.02 -0.04 0.08 -0.04 1.64 1.62 2kjnA15 LEU 23 HG -0.02 -0.05 0.07 -0.04 1.64 1.60 2kjnA15 LEU 23 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.83 2kjnA15 LEU 23 HD23 -0.01 -0.02 0.00 -0.04 0.89 0.82 2kjnA15 LYS 24 H -0.01 0.80 0.02 -0.55 8.42 8.68 2kjnA15 LYS 24 HA -0.00 -0.06 0.43 -0.75 4.32 3.93 2kjnA15 LYS 24 HB2 -0.00 -0.05 0.07 -0.04 1.87 1.85 2kjnA15 LYS 24 HB3 0.00 0.06 0.02 -0.04 1.79 1.82 2kjnA15 LYS 24 HG2 -0.00 0.01 0.14 -0.04 1.46 1.57 2kjnA15 LYS 24 HG3 -0.00 -0.09 0.03 -0.04 1.46 1.36 2kjnA15 LYS 24 HD2 0.00 -0.09 0.01 -0.04 1.69 1.57 2kjnA15 LYS 24 HD3 0.00 -0.07 -0.03 -0.04 1.68 1.54 2kjnA15 LYS 24 HE2 0.00 -0.14 -0.01 -0.04 2.99 2.80 2kjnA15 LYS 24 HE3 0.00 0.17 -0.25 -0.04 2.99 2.87 2kjnA15 LYS 25 H 0.00 0.49 -0.38 -0.55 8.42 7.97 2kjnA15 LYS 25 HA 0.01 -0.11 0.36 -0.75 4.32 3.83 2kjnA15 LYS 25 HB2 0.00 0.18 -0.31 -0.04 1.87 1.70 2kjnA15 LYS 25 HB3 0.00 0.01 0.08 -0.04 1.79 1.84 2kjnA15 LYS 25 HG2 0.01 -0.23 0.12 -0.04 1.46 1.31 2kjnA15 LYS 25 HG3 0.00 0.05 0.05 -0.04 1.46 1.52 2kjnA15 LYS 25 HD2 0.00 -0.05 0.00 -0.04 1.69 1.61 2kjnA15 LYS 25 HD3 0.00 0.05 -0.02 -0.04 1.68 1.67 2kjnA15 LYS 25 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 2kjnA15 LYS 25 HE3 0.00 0.05 -0.19 -0.04 2.99 2.82 2kjnA15 ALA 26 H 0.01 0.06 0.03 -0.55 8.40 7.95 2kjnA15 ALA 26 HA 0.00 0.24 0.53 -0.75 4.34 4.36 2kjnA15 ALA 26 HB3 0.01 0.02 -0.08 -0.04 1.41 1.31