============================================================================= 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 -5.525 0.560 -6.153 -99.200 -91.000 HIS 11 0.900 -6.108 2.594 2.399 -99.200 -91.000 HIS 14 0.900 0.377 4.853 0.772 -99.200 -91.000 HIS 18 0.900 5.727 3.260 2.435 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kjnA7 LYS 1 HA 0.00 -0.13 0.23 -0.75 4.32 3.67 2kjnA7 LYS 1 HB2 0.00 -0.01 0.04 -0.04 1.87 1.87 2kjnA7 LYS 1 HB3 0.00 -0.03 -0.01 -0.04 1.79 1.71 2kjnA7 LYS 1 HG2 0.00 -0.01 0.05 -0.04 1.46 1.46 2kjnA7 LYS 1 HG3 0.00 -0.00 0.05 -0.04 1.46 1.47 2kjnA7 LYS 1 HD2 0.00 0.00 0.00 -0.04 1.69 1.65 2kjnA7 LYS 1 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 2kjnA7 LYS 1 HE2 0.00 0.00 0.02 -0.04 2.99 2.97 2kjnA7 LYS 1 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 2kjnA7 LYS 2 H 0.00 0.01 0.07 -0.55 8.42 7.95 2kjnA7 LYS 2 HA 0.01 -0.03 0.35 -0.75 4.32 3.88 2kjnA7 LYS 2 HB2 0.01 0.28 -0.16 -0.04 1.87 1.95 2kjnA7 LYS 2 HB3 0.01 -0.04 0.07 -0.04 1.79 1.78 2kjnA7 LYS 2 HG2 0.00 -0.03 0.02 -0.04 1.46 1.41 2kjnA7 LYS 2 HG3 0.00 0.00 -0.22 -0.04 1.46 1.20 2kjnA7 LYS 2 HD2 0.00 -0.02 0.01 -0.04 1.69 1.65 2kjnA7 LYS 2 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 2kjnA7 LYS 2 HE2 0.01 0.06 -0.05 -0.04 2.99 2.96 2kjnA7 LYS 2 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 2kjnA7 ALA 3 H 0.01 0.08 0.11 -0.55 8.40 8.05 2kjnA7 ALA 3 HA 0.01 0.04 0.58 -0.75 4.34 4.21 2kjnA7 ALA 3 HB3 0.01 -0.01 0.17 -0.04 1.41 1.54 2kjnA7 LEU 4 H 0.01 0.22 0.19 -0.55 8.37 8.24 2kjnA7 LEU 4 HA 0.01 0.09 0.35 -0.75 4.35 4.05 2kjnA7 LEU 4 HB2 0.01 -0.04 0.10 -0.04 1.64 1.66 2kjnA7 LEU 4 HB3 0.01 -0.20 0.21 -0.04 1.64 1.62 2kjnA7 LEU 4 HG 0.01 0.27 0.08 -0.04 1.64 1.95 2kjnA7 LEU 4 HD13 0.00 -0.02 0.05 -0.04 0.93 0.92 2kjnA7 LEU 4 HD23 0.01 -0.02 0.02 -0.04 0.89 0.85 2kjnA7 LEU 5 H 0.01 0.04 0.12 -0.55 8.37 7.99 2kjnA7 LEU 5 HA 0.01 -0.04 0.36 -0.75 4.35 3.93 2kjnA7 LEU 5 HB2 0.01 0.00 -0.52 -0.04 1.64 1.10 2kjnA7 LEU 5 HB3 0.02 0.08 0.09 -0.04 1.64 1.79 2kjnA7 LEU 5 HG 0.01 -0.09 0.10 -0.04 1.64 1.62 2kjnA7 LEU 5 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.88 2kjnA7 LEU 5 HD23 0.01 -0.00 -0.00 -0.04 0.89 0.85 2kjnA7 ALA 6 H 0.02 0.09 0.09 -0.55 8.40 8.06 2kjnA7 ALA 6 HA 0.04 0.26 0.70 -0.75 4.34 4.58 2kjnA7 ALA 6 HB3 0.03 0.03 0.04 -0.04 1.41 1.46 2kjnA7 LEU 7 H 0.07 0.18 0.16 -0.55 8.37 8.23 2kjnA7 LEU 7 HA 0.15 -0.00 0.64 -0.75 4.35 4.39 2kjnA7 LEU 7 HB2 0.13 0.06 0.18 -0.04 1.64 1.96 2kjnA7 LEU 7 HB3 0.37 0.04 0.00 -0.04 1.64 2.01 2kjnA7 LEU 7 HG 0.08 0.08 0.04 -0.04 1.64 1.80 2kjnA7 LEU 7 HD13 -0.06 0.02 -0.00 -0.04 0.93 0.85 2kjnA7 LEU 7 HD23 0.20 -0.02 0.09 -0.04 0.89 1.13 2kjnA7 ALA 8 H 0.20 -0.14 0.27 -0.55 8.40 8.18 2kjnA7 ALA 8 HA -0.01 0.11 0.39 -0.75 4.34 4.07 2kjnA7 ALA 8 HB3 -0.00 0.07 -0.04 -0.04 1.41 1.40 2kjnA7 LEU 9 H 0.08 0.12 0.25 -0.55 8.37 8.27 2kjnA7 LEU 9 HA 0.01 0.23 0.60 -0.75 4.35 4.43 2kjnA7 LEU 9 HB2 -0.03 0.09 0.21 -0.04 1.64 1.87 2kjnA7 LEU 9 HB3 -0.19 -0.05 0.20 -0.04 1.64 1.56 2kjnA7 LEU 9 HG -0.04 0.05 0.06 -0.04 1.64 1.67 2kjnA7 LEU 9 HD13 -0.09 0.03 0.02 -0.04 0.93 0.85 2kjnA7 LEU 9 HD23 -0.11 -0.00 -0.07 -0.04 0.89 0.67 2kjnA7 HIS 10 H 0.03 0.15 0.16 -0.55 8.41 8.20 2kjnA7 HIS 10 HA 0.04 0.13 0.41 -0.75 4.63 4.46 2kjnA7 HIS 10 HB2 0.01 -0.07 0.12 -0.04 3.26 3.29 2kjnA7 HIS 10 HB3 0.00 0.09 -0.01 -0.04 3.20 3.24 2kjnA7 HIS 10 HD2 0.02 -0.01 0.08 -0.04 6.97 7.01 2kjnA7 HIS 10 HE1 0.01 0.06 0.01 -0.04 7.75 7.78 2kjnA7 HIS 11 H 0.25 -0.09 -0.54 -0.55 8.41 7.48 2kjnA7 HIS 11 HA 0.17 0.08 0.24 -0.75 4.63 4.37 2kjnA7 HIS 11 HB2 0.07 -0.27 -0.27 -0.04 3.26 2.75 2kjnA7 HIS 11 HB3 0.08 0.16 -0.12 -0.04 3.20 3.28 2kjnA7 HIS 11 HD2 0.13 0.02 -0.00 -0.04 6.97 7.08 2kjnA7 HIS 11 HE1 0.02 0.03 -0.05 -0.04 7.75 7.71 2kjnA7 LEU 12 H 0.15 0.45 -0.56 -0.55 8.37 7.86 2kjnA7 LEU 12 HA 0.07 0.07 0.61 -0.75 4.35 4.35 2kjnA7 LEU 12 HB2 0.03 0.11 0.23 -0.04 1.64 1.96 2kjnA7 LEU 12 HB3 0.02 -0.02 0.06 -0.04 1.64 1.65 2kjnA7 LEU 12 HG 0.08 0.14 0.15 -0.04 1.64 1.97 2kjnA7 LEU 12 HD13 0.01 -0.03 0.09 -0.04 0.93 0.96 2kjnA7 LEU 12 HD23 0.03 -0.01 0.02 -0.04 0.89 0.89 2kjnA7 ALA 13 H 0.06 0.41 0.11 -0.55 8.40 8.44 2kjnA7 ALA 13 HA 0.02 0.04 0.36 -0.75 4.34 4.01 2kjnA7 ALA 13 HB3 0.08 0.01 0.11 -0.04 1.41 1.57 2kjnA7 HIS 14 H 0.18 0.80 -0.53 -0.55 8.41 8.32 2kjnA7 HIS 14 HA 0.05 0.04 0.45 -0.75 4.63 4.42 2kjnA7 HIS 14 HB2 0.00 -0.06 -0.01 -0.04 3.26 3.16 2kjnA7 HIS 14 HB3 0.03 0.14 0.06 -0.04 3.20 3.38 2kjnA7 HIS 14 HD2 0.06 0.06 0.06 -0.04 6.97 7.11 2kjnA7 HIS 14 HE1 -0.00 -0.00 -0.05 -0.04 7.75 7.65 2kjnA7 LEU 15 H -0.07 0.43 0.02 -0.55 8.37 8.20 2kjnA7 LEU 15 HA -0.12 -0.00 0.46 -0.75 4.35 3.93 2kjnA7 LEU 15 HB2 -0.04 0.11 0.31 -0.04 1.64 1.98 2kjnA7 LEU 15 HB3 -0.06 -0.04 0.04 -0.04 1.64 1.54 2kjnA7 LEU 15 HG 0.08 -0.03 0.08 -0.04 1.64 1.74 2kjnA7 LEU 15 HD13 -0.21 0.01 0.08 -0.04 0.93 0.77 2kjnA7 LEU 15 HD23 0.08 0.04 0.03 -0.04 0.89 1.00 2kjnA7 ALA 16 H -0.08 0.85 -0.37 -0.55 8.40 8.26 2kjnA7 ALA 16 HA -0.17 0.00 0.38 -0.75 4.34 3.80 2kjnA7 ALA 16 HB3 -0.04 0.05 0.02 -0.04 1.41 1.41 2kjnA7 LEU 17 H -0.02 0.32 -0.35 -0.55 8.37 7.77 2kjnA7 LEU 17 HA 0.01 0.01 0.45 -0.75 4.35 4.07 2kjnA7 LEU 17 HB2 0.07 -0.05 0.14 -0.04 1.64 1.76 2kjnA7 LEU 17 HB3 0.13 0.14 0.38 -0.04 1.64 2.25 2kjnA7 LEU 17 HG 0.09 -0.05 -0.47 -0.04 1.64 1.17 2kjnA7 LEU 17 HD13 0.08 -0.02 -0.00 -0.04 0.93 0.95 2kjnA7 LEU 17 HD23 0.26 -0.04 0.04 -0.04 0.89 1.11 2kjnA7 HIS 18 H 0.05 0.46 -0.07 -0.55 8.41 8.31 2kjnA7 HIS 18 HA 0.00 0.07 0.62 -0.75 4.63 4.57 2kjnA7 HIS 18 HB2 -0.01 -0.01 0.08 -0.04 3.26 3.29 2kjnA7 HIS 18 HB3 -0.00 0.01 0.11 -0.04 3.20 3.28 2kjnA7 HIS 18 HD2 -0.02 -0.03 -0.16 -0.04 6.97 6.71 2kjnA7 HIS 18 HE1 -0.16 -0.09 0.13 -0.04 7.75 7.59 2kjnA7 LEU 19 H -0.90 0.62 -0.05 -0.55 8.37 7.50 2kjnA7 LEU 19 HA -0.25 -0.01 0.35 -0.75 4.35 3.69 2kjnA7 LEU 19 HB2 -0.38 0.16 0.26 -0.04 1.64 1.64 2kjnA7 LEU 19 HB3 -0.17 -0.02 -0.04 -0.04 1.64 1.37 2kjnA7 LEU 19 HG -0.17 -0.05 -0.02 -0.04 1.64 1.36 2kjnA7 LEU 19 HD13 -0.09 -0.01 0.06 -0.04 0.93 0.84 2kjnA7 LEU 19 HD23 -0.62 -0.00 0.06 -0.04 0.89 0.28 2kjnA7 ALA 20 H -0.13 0.31 -0.88 -0.55 8.40 7.16 2kjnA7 ALA 20 HA -0.04 -0.01 0.47 -0.75 4.34 4.01 2kjnA7 ALA 20 HB3 -0.02 0.02 0.15 -0.04 1.41 1.52 2kjnA7 LEU 21 H -0.00 0.57 0.14 -0.55 8.37 8.53 2kjnA7 LEU 21 HA 0.01 -0.01 0.37 -0.75 4.35 3.97 2kjnA7 LEU 21 HB2 0.05 0.02 0.28 -0.04 1.64 1.95 2kjnA7 LEU 21 HB3 0.03 0.00 -0.00 -0.04 1.64 1.63 2kjnA7 LEU 21 HG 0.04 -0.05 0.04 -0.04 1.64 1.63 2kjnA7 LEU 21 HD13 0.02 0.00 0.01 -0.04 0.93 0.92 2kjnA7 LEU 21 HD23 0.02 0.03 0.07 -0.04 0.89 0.98 2kjnA7 ALA 22 H 0.01 0.94 -0.28 -0.55 8.40 8.51 2kjnA7 ALA 22 HA 0.02 -0.03 0.34 -0.75 4.34 3.92 2kjnA7 ALA 22 HB3 0.01 -0.00 0.04 -0.04 1.41 1.41 2kjnA7 LEU 23 H -0.02 0.42 -0.24 -0.55 8.37 7.99 2kjnA7 LEU 23 HA -0.01 -0.02 0.47 -0.75 4.35 4.04 2kjnA7 LEU 23 HB2 -0.02 0.16 0.30 -0.04 1.64 2.05 2kjnA7 LEU 23 HB3 -0.01 -0.06 -0.01 -0.04 1.64 1.52 2kjnA7 LEU 23 HG -0.01 -0.04 0.07 -0.04 1.64 1.62 2kjnA7 LEU 23 HD13 -0.03 -0.00 0.05 -0.04 0.93 0.91 2kjnA7 LEU 23 HD23 -0.01 -0.03 0.01 -0.04 0.89 0.82 2kjnA7 LYS 24 H -0.01 0.87 0.07 -0.55 8.42 8.80 2kjnA7 LYS 24 HA -0.00 -0.07 0.34 -0.75 4.32 3.83 2kjnA7 LYS 24 HB2 0.00 -0.02 -0.03 -0.04 1.87 1.78 2kjnA7 LYS 24 HB3 0.01 0.09 -0.02 -0.04 1.79 1.83 2kjnA7 LYS 24 HG2 0.00 -0.02 0.04 -0.04 1.46 1.44 2kjnA7 LYS 24 HG3 0.00 -0.07 -0.02 -0.04 1.46 1.33 2kjnA7 LYS 24 HD2 0.01 -0.07 -0.06 -0.04 1.69 1.53 2kjnA7 LYS 24 HD3 0.01 -0.02 -0.09 -0.04 1.68 1.54 2kjnA7 LYS 24 HE2 0.01 -0.04 -0.14 -0.04 2.99 2.78 2kjnA7 LYS 24 HE3 0.01 0.12 -0.67 -0.04 2.99 2.41 2kjnA7 LYS 25 H 0.01 0.79 -0.43 -0.55 8.42 8.23 2kjnA7 LYS 25 HA 0.01 -0.02 0.32 -0.75 4.32 3.88 2kjnA7 LYS 25 HB2 0.00 0.21 -0.02 -0.04 1.87 2.03 2kjnA7 LYS 25 HB3 0.00 -0.07 0.01 -0.04 1.79 1.69 2kjnA7 LYS 25 HG2 0.01 -0.01 -0.14 -0.04 1.46 1.27 2kjnA7 LYS 25 HG3 0.01 -0.01 0.03 -0.04 1.46 1.44 2kjnA7 LYS 25 HD2 0.00 0.00 0.06 -0.04 1.69 1.72 2kjnA7 LYS 25 HD3 0.00 -0.06 0.01 -0.04 1.68 1.59 2kjnA7 LYS 25 HE2 0.00 -0.04 0.02 -0.04 2.99 2.93 2kjnA7 LYS 25 HE3 0.00 -0.04 0.01 -0.04 2.99 2.92 2kjnA7 ALA 26 H 0.00 0.16 0.30 -0.55 8.40 8.32 2kjnA7 ALA 26 HA 0.01 0.17 0.66 -0.75 4.34 4.42 2kjnA7 ALA 26 HB3 0.00 -0.01 0.01 -0.04 1.41 1.37