============================================================================= 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 -6.335 1.101 -5.244 -99.200 -91.000 HIS 11 0.900 -5.759 1.454 3.343 -99.200 -91.000 HIS 14 0.900 -0.295 4.480 0.848 -99.200 -91.000 HIS 18 0.900 5.602 3.336 2.395 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kjnA14 LYS 1 HA -0.01 -0.10 0.23 -0.75 4.32 3.69 2kjnA14 LYS 1 HB2 -0.01 -0.04 -0.00 -0.04 1.87 1.78 2kjnA14 LYS 1 HB3 -0.01 -0.03 -0.07 -0.04 1.79 1.64 2kjnA14 LYS 1 HG2 -0.00 0.01 0.04 -0.04 1.46 1.47 2kjnA14 LYS 1 HG3 -0.00 -0.00 0.01 -0.04 1.46 1.42 2kjnA14 LYS 1 HD2 -0.01 -0.04 0.03 -0.04 1.69 1.64 2kjnA14 LYS 1 HD3 -0.00 0.01 0.03 -0.04 1.68 1.68 2kjnA14 LYS 1 HE2 -0.01 0.00 0.01 -0.04 2.99 2.96 2kjnA14 LYS 1 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96 2kjnA14 LYS 2 H -0.01 0.04 0.08 -0.55 8.42 7.97 2kjnA14 LYS 2 HA -0.01 0.00 0.35 -0.75 4.32 3.91 2kjnA14 LYS 2 HB2 -0.02 -0.01 -0.40 -0.04 1.87 1.40 2kjnA14 LYS 2 HB3 -0.02 0.04 0.01 -0.04 1.79 1.78 2kjnA14 LYS 2 HG2 -0.02 0.03 0.00 -0.04 1.46 1.43 2kjnA14 LYS 2 HG3 -0.01 -0.10 0.13 -0.04 1.46 1.43 2kjnA14 LYS 2 HD2 -0.01 -0.02 0.06 -0.04 1.69 1.68 2kjnA14 LYS 2 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.62 2kjnA14 LYS 2 HE2 -0.01 0.00 0.03 -0.04 2.99 2.98 2kjnA14 LYS 2 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 2kjnA14 ALA 3 H -0.01 0.09 0.11 -0.55 8.40 8.04 2kjnA14 ALA 3 HA -0.00 0.12 0.42 -0.75 4.34 4.12 2kjnA14 ALA 3 HB3 -0.00 -0.01 0.18 -0.04 1.41 1.54 2kjnA14 LEU 4 H -0.01 0.93 -0.64 -0.55 8.37 8.10 2kjnA14 LEU 4 HA -0.00 0.09 0.73 -0.75 4.35 4.42 2kjnA14 LEU 4 HB2 -0.05 -0.18 0.18 -0.04 1.64 1.54 2kjnA14 LEU 4 HB3 -0.06 -0.01 -0.14 -0.04 1.64 1.39 2kjnA14 LEU 4 HG -0.03 0.20 -0.09 -0.04 1.64 1.68 2kjnA14 LEU 4 HD13 -0.02 -0.02 -0.25 -0.04 0.93 0.60 2kjnA14 LEU 4 HD23 -0.08 -0.04 -0.11 -0.04 0.89 0.62 2kjnA14 LEU 5 H 0.01 0.14 0.21 -0.55 8.37 8.18 2kjnA14 LEU 5 HA 0.01 0.27 0.72 -0.75 4.35 4.60 2kjnA14 LEU 5 HB2 0.02 0.09 -0.23 -0.04 1.64 1.48 2kjnA14 LEU 5 HB3 0.03 -0.12 -0.04 -0.04 1.64 1.47 2kjnA14 LEU 5 HG 0.01 -0.03 0.14 -0.04 1.64 1.72 2kjnA14 LEU 5 HD13 0.01 0.01 -0.02 -0.04 0.93 0.90 2kjnA14 LEU 5 HD23 0.02 -0.02 -0.27 -0.04 0.89 0.57 2kjnA14 ALA 6 H 0.02 0.23 0.10 -0.55 8.40 8.20 2kjnA14 ALA 6 HA 0.07 0.09 0.50 -0.75 4.34 4.25 2kjnA14 ALA 6 HB3 0.03 0.02 0.19 -0.04 1.41 1.61 2kjnA14 LEU 7 H 0.08 0.76 0.24 -0.55 8.37 8.90 2kjnA14 LEU 7 HA 0.02 0.17 0.52 -0.75 4.35 4.30 2kjnA14 LEU 7 HB2 0.06 -0.08 0.21 -0.04 1.64 1.78 2kjnA14 LEU 7 HB3 0.08 0.12 0.08 -0.04 1.64 1.88 2kjnA14 LEU 7 HG 0.17 -0.30 -0.17 -0.04 1.64 1.29 2kjnA14 LEU 7 HD13 0.19 0.00 0.11 -0.04 0.93 1.19 2kjnA14 LEU 7 HD23 0.21 0.08 0.16 -0.04 0.89 1.29 2kjnA14 ALA 8 H 0.01 0.13 0.20 -0.55 8.40 8.20 2kjnA14 ALA 8 HA -0.17 0.25 0.80 -0.75 4.34 4.47 2kjnA14 ALA 8 HB3 -0.05 0.04 0.06 -0.04 1.41 1.42 2kjnA14 LEU 9 H 0.07 0.01 0.09 -0.55 8.37 7.99 2kjnA14 LEU 9 HA 0.02 0.19 0.49 -0.75 4.35 4.29 2kjnA14 LEU 9 HB2 0.03 -0.01 0.21 -0.04 1.64 1.83 2kjnA14 LEU 9 HB3 -0.06 0.02 0.13 -0.04 1.64 1.69 2kjnA14 LEU 9 HG -0.01 0.03 0.06 -0.04 1.64 1.68 2kjnA14 LEU 9 HD13 -0.04 0.03 0.03 -0.04 0.93 0.91 2kjnA14 LEU 9 HD23 -0.06 0.01 -0.02 -0.04 0.89 0.78 2kjnA14 HIS 10 H 0.16 0.16 0.03 -0.55 8.41 8.22 2kjnA14 HIS 10 HA 0.07 0.08 0.36 -0.75 4.63 4.38 2kjnA14 HIS 10 HB2 0.10 -0.01 0.06 -0.04 3.26 3.38 2kjnA14 HIS 10 HB3 0.07 0.08 -0.06 -0.04 3.20 3.25 2kjnA14 HIS 10 HD2 0.04 0.01 0.01 -0.04 6.97 6.98 2kjnA14 HIS 10 HE1 0.02 0.05 0.03 -0.04 7.75 7.81 2kjnA14 HIS 11 H 0.36 0.02 -0.72 -0.55 8.41 7.53 2kjnA14 HIS 11 HA 0.30 0.05 0.26 -0.75 4.63 4.49 2kjnA14 HIS 11 HB2 0.09 -0.22 -0.18 -0.04 3.26 2.90 2kjnA14 HIS 11 HB3 0.07 0.08 -0.05 -0.04 3.20 3.26 2kjnA14 HIS 11 HD2 0.08 -0.01 0.01 -0.04 6.97 7.01 2kjnA14 HIS 11 HE1 0.04 -0.01 -0.00 -0.04 7.75 7.73 2kjnA14 LEU 12 H 0.14 0.49 -0.36 -0.55 8.37 8.10 2kjnA14 LEU 12 HA -0.02 0.06 0.63 -0.75 4.35 4.26 2kjnA14 LEU 12 HB2 0.03 0.14 0.25 -0.04 1.64 2.03 2kjnA14 LEU 12 HB3 -0.01 -0.02 0.05 -0.04 1.64 1.62 2kjnA14 LEU 12 HG 0.01 0.01 0.05 -0.04 1.64 1.66 2kjnA14 LEU 12 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 2kjnA14 LEU 12 HD23 -0.05 -0.02 -0.00 -0.04 0.89 0.78 2kjnA14 ALA 13 H 0.02 0.64 0.10 -0.55 8.40 8.61 2kjnA14 ALA 13 HA -0.03 0.04 0.36 -0.75 4.34 3.95 2kjnA14 ALA 13 HB3 -0.03 -0.01 0.06 -0.04 1.41 1.40 2kjnA14 HIS 14 H 0.15 1.04 -0.22 -0.55 8.41 8.84 2kjnA14 HIS 14 HA 0.04 0.08 0.58 -0.75 4.63 4.57 2kjnA14 HIS 14 HB2 0.04 -0.03 0.05 -0.04 3.26 3.28 2kjnA14 HIS 14 HB3 0.04 0.09 0.01 -0.04 3.20 3.30 2kjnA14 HIS 14 HD2 -0.13 -0.06 0.06 -0.04 6.97 6.79 2kjnA14 HIS 14 HE1 0.00 -0.02 -0.06 -0.04 7.75 7.63 2kjnA14 LEU 15 H -0.38 0.41 -0.14 -0.55 8.37 7.72 2kjnA14 LEU 15 HA -0.20 -0.00 0.46 -0.75 4.35 3.86 2kjnA14 LEU 15 HB2 -0.17 0.08 0.39 -0.04 1.64 1.89 2kjnA14 LEU 15 HB3 -0.18 -0.05 0.03 -0.04 1.64 1.40 2kjnA14 LEU 15 HG 0.10 -0.05 0.09 -0.04 1.64 1.73 2kjnA14 LEU 15 HD13 -0.64 -0.01 0.09 -0.04 0.93 0.34 2kjnA14 LEU 15 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.85 2kjnA14 ALA 16 H -0.17 0.81 -0.37 -0.55 8.40 8.13 2kjnA14 ALA 16 HA -0.21 -0.03 0.35 -0.75 4.34 3.70 2kjnA14 ALA 16 HB3 -0.07 0.07 0.03 -0.04 1.41 1.40 2kjnA14 LEU 17 H -0.07 0.26 -0.58 -0.55 8.37 7.44 2kjnA14 LEU 17 HA -0.01 0.02 0.47 -0.75 4.35 4.08 2kjnA14 LEU 17 HB2 0.06 -0.06 0.14 -0.04 1.64 1.73 2kjnA14 LEU 17 HB3 0.10 0.08 0.34 -0.04 1.64 2.12 2kjnA14 LEU 17 HG 0.18 -0.02 -0.06 -0.04 1.64 1.70 2kjnA14 LEU 17 HD13 0.07 -0.03 -0.11 -0.04 0.93 0.82 2kjnA14 LEU 17 HD23 0.18 -0.02 0.03 -0.04 0.89 1.04 2kjnA14 HIS 18 H -0.04 0.41 -0.09 -0.55 8.41 8.15 2kjnA14 HIS 18 HA 0.01 0.09 0.67 -0.75 4.63 4.65 2kjnA14 HIS 18 HB2 0.01 -0.01 0.06 -0.04 3.26 3.28 2kjnA14 HIS 18 HB3 0.03 0.00 0.11 -0.04 3.20 3.29 2kjnA14 HIS 18 HD2 -0.11 0.05 0.13 -0.04 6.97 7.01 2kjnA14 HIS 18 HE1 -0.04 -0.03 0.04 -0.04 7.75 7.67 2kjnA14 LEU 19 H -1.08 0.78 0.11 -0.55 8.37 7.63 2kjnA14 LEU 19 HA -0.11 -0.00 0.33 -0.75 4.35 3.82 2kjnA14 LEU 19 HB2 -0.31 -0.01 0.11 -0.04 1.64 1.39 2kjnA14 LEU 19 HB3 -0.16 -0.04 -0.01 -0.04 1.64 1.39 2kjnA14 LEU 19 HG -1.08 0.10 0.13 -0.04 1.64 0.75 2kjnA14 LEU 19 HD13 -0.19 -0.04 -0.25 -0.04 0.93 0.41 2kjnA14 LEU 19 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 2kjnA14 ALA 20 H -0.14 0.28 -0.94 -0.55 8.40 7.05 2kjnA14 ALA 20 HA -0.05 -0.03 0.41 -0.75 4.34 3.92 2kjnA14 ALA 20 HB3 -0.03 0.02 0.13 -0.04 1.41 1.49 2kjnA14 LEU 21 H 0.00 0.42 0.02 -0.55 8.37 8.26 2kjnA14 LEU 21 HA 0.01 -0.04 0.39 -0.75 4.35 3.95 2kjnA14 LEU 21 HB2 0.05 0.08 0.21 -0.04 1.64 1.93 2kjnA14 LEU 21 HB3 0.03 -0.02 0.06 -0.04 1.64 1.66 2kjnA14 LEU 21 HG 0.03 0.20 0.26 -0.04 1.64 2.08 2kjnA14 LEU 21 HD13 0.05 -0.03 0.05 -0.04 0.93 0.97 2kjnA14 LEU 21 HD23 0.02 -0.02 0.05 -0.04 0.89 0.90 2kjnA14 ALA 22 H 0.02 0.68 -0.24 -0.55 8.40 8.31 2kjnA14 ALA 22 HA 0.02 0.07 0.27 -0.75 4.34 3.95 2kjnA14 ALA 22 HB3 0.03 -0.02 0.02 -0.04 1.41 1.40 2kjnA14 LEU 23 H -0.01 0.48 -0.32 -0.55 8.37 7.97 2kjnA14 LEU 23 HA -0.01 -0.02 0.48 -0.75 4.35 4.05 2kjnA14 LEU 23 HB2 -0.02 0.08 0.23 -0.04 1.64 1.88 2kjnA14 LEU 23 HB3 -0.01 -0.10 0.00 -0.04 1.64 1.48 2kjnA14 LEU 23 HG -0.02 0.07 0.04 -0.04 1.64 1.69 2kjnA14 LEU 23 HD13 -0.04 -0.04 -0.10 -0.04 0.93 0.72 2kjnA14 LEU 23 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.79 2kjnA14 LYS 24 H -0.01 1.17 0.16 -0.55 8.42 9.19 2kjnA14 LYS 24 HA -0.00 -0.08 0.36 -0.75 4.32 3.85 2kjnA14 LYS 24 HB2 -0.00 0.01 -0.05 -0.04 1.87 1.79 2kjnA14 LYS 24 HB3 0.00 0.03 0.10 -0.04 1.79 1.88 2kjnA14 LYS 24 HG2 -0.00 -0.03 0.06 -0.04 1.46 1.45 2kjnA14 LYS 24 HG3 -0.00 -0.06 -0.01 -0.04 1.46 1.34 2kjnA14 LYS 24 HD2 0.00 0.09 -0.30 -0.04 1.69 1.44 2kjnA14 LYS 24 HD3 0.00 -0.05 -0.05 -0.04 1.68 1.54 2kjnA14 LYS 24 HE2 0.01 0.02 -0.02 -0.04 2.99 2.95 2kjnA14 LYS 24 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 2kjnA14 LYS 25 H 0.00 1.02 -0.19 -0.55 8.42 8.70 2kjnA14 LYS 25 HA 0.00 0.06 0.84 -0.75 4.32 4.47 2kjnA14 LYS 25 HB2 0.00 -0.05 -0.12 -0.04 1.87 1.67 2kjnA14 LYS 25 HB3 0.01 0.01 0.13 -0.04 1.79 1.90 2kjnA14 LYS 25 HG2 0.00 -0.03 -0.06 -0.04 1.46 1.33 2kjnA14 LYS 25 HG3 0.00 -0.04 -0.01 -0.04 1.46 1.38 2kjnA14 LYS 25 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.58 2kjnA14 LYS 25 HD3 0.01 0.01 -0.01 -0.04 1.68 1.64 2kjnA14 LYS 25 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.87 2kjnA14 LYS 25 HE3 0.01 0.05 -0.34 -0.04 2.99 2.67 2kjnA14 ALA 26 H 0.00 0.15 -0.04 -0.55 8.40 7.96 2kjnA14 ALA 26 HA 0.01 0.23 0.56 -0.75 4.34 4.39 2kjnA14 ALA 26 HB3 0.00 0.00 0.10 -0.04 1.41 1.47