============================================================================= 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 -5.006 0.596 -6.540 -99.200 -91.000 HIS 11 0.900 -6.066 2.607 2.264 -99.200 -91.000 HIS 14 0.900 0.381 4.535 1.165 -99.200 -91.000 HIS 18 0.900 5.892 3.081 2.505 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kjnA18 LYS 1 HA -0.00 -0.09 0.22 -0.75 4.32 3.70 2kjnA18 LYS 1 HB2 -0.00 -0.01 0.06 -0.04 1.87 1.87 2kjnA18 LYS 1 HB3 -0.00 -0.01 0.11 -0.04 1.79 1.84 2kjnA18 LYS 1 HG2 -0.00 0.01 -0.08 -0.04 1.46 1.34 2kjnA18 LYS 1 HG3 -0.00 -0.01 -0.02 -0.04 1.46 1.39 2kjnA18 LYS 1 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.59 2kjnA18 LYS 1 HD3 -0.00 -0.01 -0.26 -0.04 1.68 1.36 2kjnA18 LYS 1 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.93 2kjnA18 LYS 1 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2kjnA18 LYS 2 H -0.01 0.20 0.11 -0.55 8.42 8.17 2kjnA18 LYS 2 HA -0.00 0.06 0.36 -0.75 4.32 3.98 2kjnA18 LYS 2 HB2 -0.01 0.22 -0.39 -0.04 1.87 1.66 2kjnA18 LYS 2 HB3 -0.01 0.00 -0.06 -0.04 1.79 1.68 2kjnA18 LYS 2 HG2 -0.01 -0.01 0.18 -0.04 1.46 1.59 2kjnA18 LYS 2 HG3 -0.00 0.06 0.11 -0.04 1.46 1.59 2kjnA18 LYS 2 HD2 -0.01 0.01 0.05 -0.04 1.69 1.70 2kjnA18 LYS 2 HD3 -0.01 0.18 0.11 -0.04 1.68 1.92 2kjnA18 LYS 2 HE2 -0.01 0.03 0.05 -0.04 2.99 3.03 2kjnA18 LYS 2 HE3 -0.01 -0.06 0.11 -0.04 2.99 2.99 2kjnA18 ALA 3 H -0.01 0.22 0.13 -0.55 8.40 8.20 2kjnA18 ALA 3 HA -0.01 0.15 0.95 -0.75 4.34 4.67 2kjnA18 ALA 3 HB3 -0.01 0.02 0.01 -0.04 1.41 1.39 2kjnA18 LEU 4 H -0.01 0.12 0.11 -0.55 8.37 8.04 2kjnA18 LEU 4 HA -0.02 0.06 0.45 -0.75 4.35 4.08 2kjnA18 LEU 4 HB2 -0.02 -0.00 0.05 -0.04 1.64 1.63 2kjnA18 LEU 4 HB3 -0.02 0.02 -0.01 -0.04 1.64 1.59 2kjnA18 LEU 4 HG -0.04 0.21 -0.27 -0.04 1.64 1.50 2kjnA18 LEU 4 HD13 -0.03 -0.00 -0.03 -0.04 0.93 0.82 2kjnA18 LEU 4 HD23 -0.03 -0.03 -0.12 -0.04 0.89 0.66 2kjnA18 LEU 5 H -0.03 0.11 0.12 -0.55 8.37 8.02 2kjnA18 LEU 5 HA -0.01 0.09 0.56 -0.75 4.35 4.23 2kjnA18 LEU 5 HB2 -0.02 -0.01 0.16 -0.04 1.64 1.73 2kjnA18 LEU 5 HB3 -0.01 -0.00 -0.03 -0.04 1.64 1.55 2kjnA18 LEU 5 HG -0.01 0.01 0.03 -0.04 1.64 1.63 2kjnA18 LEU 5 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.92 2kjnA18 LEU 5 HD23 -0.01 0.02 -0.06 -0.04 0.89 0.80 2kjnA18 ALA 6 H -0.01 0.13 0.15 -0.55 8.40 8.12 2kjnA18 ALA 6 HA 0.00 0.02 0.37 -0.75 4.34 3.98 2kjnA18 ALA 6 HB3 0.05 0.05 0.04 -0.04 1.41 1.51 2kjnA18 LEU 7 H 0.04 0.20 0.31 -0.55 8.37 8.37 2kjnA18 LEU 7 HA -0.03 0.18 0.73 -0.75 4.35 4.48 2kjnA18 LEU 7 HB2 0.22 0.04 -0.03 -0.04 1.64 1.83 2kjnA18 LEU 7 HB3 0.11 -0.35 0.12 -0.04 1.64 1.48 2kjnA18 LEU 7 HG -0.03 0.03 -0.51 -0.04 1.64 1.09 2kjnA18 LEU 7 HD13 -0.21 -0.01 -0.03 -0.04 0.93 0.63 2kjnA18 LEU 7 HD23 -0.14 0.03 0.11 -0.04 0.89 0.85 2kjnA18 ALA 8 H 0.01 -0.14 0.23 -0.55 8.40 7.96 2kjnA18 ALA 8 HA -0.35 0.26 0.82 -0.75 4.34 4.31 2kjnA18 ALA 8 HB3 -0.07 0.05 -0.02 -0.04 1.41 1.32 2kjnA18 LEU 9 H 0.08 -0.07 0.25 -0.55 8.37 8.08 2kjnA18 LEU 9 HA 0.08 0.28 0.75 -0.75 4.35 4.70 2kjnA18 LEU 9 HB2 0.07 0.09 0.14 -0.04 1.64 1.90 2kjnA18 LEU 9 HB3 0.19 -0.09 0.24 -0.04 1.64 1.94 2kjnA18 LEU 9 HG 0.07 0.08 0.03 -0.04 1.64 1.77 2kjnA18 LEU 9 HD13 0.06 -0.02 -0.21 -0.04 0.93 0.72 2kjnA18 LEU 9 HD23 0.04 0.01 0.07 -0.04 0.89 0.97 2kjnA18 HIS 10 H 0.33 0.12 0.16 -0.55 8.41 8.49 2kjnA18 HIS 10 HA 0.06 0.11 0.37 -0.75 4.63 4.42 2kjnA18 HIS 10 HB2 0.10 -0.07 0.09 -0.04 3.26 3.34 2kjnA18 HIS 10 HB3 0.08 0.09 -0.05 -0.04 3.20 3.28 2kjnA18 HIS 10 HD2 0.04 -0.11 0.09 -0.04 6.97 6.95 2kjnA18 HIS 10 HE1 0.02 0.06 0.01 -0.04 7.75 7.79 2kjnA18 HIS 11 H 0.35 -0.08 -0.89 -0.55 8.41 7.24 2kjnA18 HIS 11 HA 0.19 0.07 0.21 -0.75 4.63 4.34 2kjnA18 HIS 11 HB2 0.08 -0.13 -0.49 -0.04 3.26 2.69 2kjnA18 HIS 11 HB3 0.08 0.11 -0.15 -0.04 3.20 3.20 2kjnA18 HIS 11 HD2 0.06 -0.21 -0.23 -0.04 6.97 6.54 2kjnA18 HIS 11 HE1 0.04 0.01 0.02 -0.04 7.75 7.78 2kjnA18 LEU 12 H 0.16 0.74 -0.35 -0.55 8.37 8.37 2kjnA18 LEU 12 HA 0.02 0.08 0.59 -0.75 4.35 4.28 2kjnA18 LEU 12 HB2 0.04 0.14 0.21 -0.04 1.64 2.00 2kjnA18 LEU 12 HB3 0.00 -0.01 0.01 -0.04 1.64 1.60 2kjnA18 LEU 12 HG 0.03 0.01 0.07 -0.04 1.64 1.71 2kjnA18 LEU 12 HD13 0.02 -0.00 0.03 -0.04 0.93 0.94 2kjnA18 LEU 12 HD23 0.10 0.01 0.02 -0.04 0.89 0.98 2kjnA18 ALA 13 H 0.04 0.28 -0.01 -0.55 8.40 8.16 2kjnA18 ALA 13 HA -0.05 0.05 0.35 -0.75 4.34 3.94 2kjnA18 ALA 13 HB3 -0.10 0.01 0.10 -0.04 1.41 1.38 2kjnA18 HIS 14 H 0.12 0.67 -0.57 -0.55 8.41 8.08 2kjnA18 HIS 14 HA 0.01 0.04 0.45 -0.75 4.63 4.38 2kjnA18 HIS 14 HB2 -0.01 -0.05 0.01 -0.04 3.26 3.17 2kjnA18 HIS 14 HB3 -0.02 0.13 0.08 -0.04 3.20 3.35 2kjnA18 HIS 14 HD2 -0.18 0.03 0.07 -0.04 6.97 6.84 2kjnA18 HIS 14 HE1 -0.00 -0.01 -0.07 -0.04 7.75 7.62 2kjnA18 LEU 15 H -0.26 0.42 -0.02 -0.55 8.37 7.97 2kjnA18 LEU 15 HA -0.19 0.01 0.46 -0.75 4.35 3.86 2kjnA18 LEU 15 HB2 -0.13 0.16 0.27 -0.04 1.64 1.90 2kjnA18 LEU 15 HB3 -0.07 -0.04 0.05 -0.04 1.64 1.54 2kjnA18 LEU 15 HG -0.04 -0.02 0.08 -0.04 1.64 1.63 2kjnA18 LEU 15 HD13 -0.64 0.04 0.08 -0.04 0.93 0.37 2kjnA18 LEU 15 HD23 -0.02 0.03 0.04 -0.04 0.89 0.90 2kjnA18 ALA 16 H -0.14 0.59 -0.49 -0.55 8.40 7.81 2kjnA18 ALA 16 HA -0.23 0.01 0.42 -0.75 4.34 3.79 2kjnA18 ALA 16 HB3 -0.08 0.03 0.03 -0.04 1.41 1.35 2kjnA18 LEU 17 H -0.06 0.26 -0.37 -0.55 8.37 7.66 2kjnA18 LEU 17 HA -0.02 0.01 0.44 -0.75 4.35 4.02 2kjnA18 LEU 17 HB2 0.06 -0.07 0.13 -0.04 1.64 1.72 2kjnA18 LEU 17 HB3 0.12 0.02 0.38 -0.04 1.64 2.12 2kjnA18 LEU 17 HG 0.22 -0.05 0.01 -0.04 1.64 1.78 2kjnA18 LEU 17 HD13 0.08 -0.03 -0.18 -0.04 0.93 0.76 2kjnA18 LEU 17 HD23 0.20 -0.04 0.03 -0.04 0.89 1.04 2kjnA18 HIS 18 H -0.00 0.45 -0.13 -0.55 8.41 8.18 2kjnA18 HIS 18 HA 0.01 0.09 0.65 -0.75 4.63 4.63 2kjnA18 HIS 18 HB2 0.01 -0.01 0.06 -0.04 3.26 3.28 2kjnA18 HIS 18 HB3 0.04 0.02 0.10 -0.04 3.20 3.32 2kjnA18 HIS 18 HD2 -0.02 -0.05 -0.18 -0.04 6.97 6.68 2kjnA18 HIS 18 HE1 -0.17 -0.11 0.17 -0.04 7.75 7.59 2kjnA18 LEU 19 H -1.27 0.55 0.00 -0.55 8.37 7.10 2kjnA18 LEU 19 HA -0.17 -0.01 0.36 -0.75 4.35 3.78 2kjnA18 LEU 19 HB2 -0.54 0.34 0.27 -0.04 1.64 1.67 2kjnA18 LEU 19 HB3 -0.21 0.02 -0.02 -0.04 1.64 1.40 2kjnA18 LEU 19 HG -0.13 -0.02 0.00 -0.04 1.64 1.45 2kjnA18 LEU 19 HD13 -0.05 -0.01 0.06 -0.04 0.93 0.89 2kjnA18 LEU 19 HD23 -0.10 -0.00 0.04 -0.04 0.89 0.79 2kjnA18 ALA 20 H -0.17 0.41 -0.80 -0.55 8.40 7.30 2kjnA18 ALA 20 HA -0.06 -0.00 0.44 -0.75 4.34 3.96 2kjnA18 ALA 20 HB3 -0.04 0.02 0.11 -0.04 1.41 1.45 2kjnA18 LEU 21 H -0.01 0.57 0.07 -0.55 8.37 8.45 2kjnA18 LEU 21 HA 0.00 -0.00 0.41 -0.75 4.35 4.01 2kjnA18 LEU 21 HB2 0.04 0.11 0.33 -0.04 1.64 2.08 2kjnA18 LEU 21 HB3 0.04 -0.02 0.06 -0.04 1.64 1.69 2kjnA18 LEU 21 HG 0.02 0.00 0.09 -0.04 1.64 1.71 2kjnA18 LEU 21 HD13 0.03 -0.01 0.02 -0.04 0.93 0.93 2kjnA18 LEU 21 HD23 0.01 -0.01 0.03 -0.04 0.89 0.89 2kjnA18 ALA 22 H 0.01 1.10 -0.18 -0.55 8.40 8.79 2kjnA18 ALA 22 HA 0.02 -0.04 0.41 -0.75 4.34 3.98 2kjnA18 ALA 22 HB3 0.03 0.02 0.05 -0.04 1.41 1.47 2kjnA18 LEU 23 H -0.02 0.70 -0.10 -0.55 8.37 8.40 2kjnA18 LEU 23 HA -0.01 -0.07 0.37 -0.75 4.35 3.88 2kjnA18 LEU 23 HB2 -0.04 0.15 0.38 -0.04 1.64 2.09 2kjnA18 LEU 23 HB3 -0.02 -0.04 -0.02 -0.04 1.64 1.51 2kjnA18 LEU 23 HG -0.03 -0.07 0.02 -0.04 1.64 1.51 2kjnA18 LEU 23 HD13 -0.02 -0.02 0.05 -0.04 0.93 0.91 2kjnA18 LEU 23 HD23 -0.03 0.04 0.06 -0.04 0.89 0.92 2kjnA18 LYS 24 H -0.01 0.54 -0.45 -0.55 8.42 7.94 2kjnA18 LYS 24 HA -0.01 0.05 0.64 -0.75 4.32 4.25 2kjnA18 LYS 24 HB2 -0.01 0.04 0.05 -0.04 1.87 1.91 2kjnA18 LYS 24 HB3 -0.00 0.01 0.03 -0.04 1.79 1.80 2kjnA18 LYS 24 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.44 2kjnA18 LYS 24 HG3 -0.00 -0.07 -0.01 -0.04 1.46 1.34 2kjnA18 LYS 24 HD2 -0.00 -0.07 -0.02 -0.04 1.69 1.56 2kjnA18 LYS 24 HD3 0.00 0.06 -0.19 -0.04 1.68 1.50 2kjnA18 LYS 24 HE2 -0.00 -0.01 0.06 -0.04 2.99 2.99 2kjnA18 LYS 24 HE3 -0.00 0.08 0.18 -0.04 2.99 3.21 2kjnA18 LYS 25 H 0.00 0.86 0.21 -0.55 8.42 8.95 2kjnA18 LYS 25 HA 0.00 0.05 0.64 -0.75 4.32 4.26 2kjnA18 LYS 25 HB2 0.01 -0.05 0.09 -0.04 1.87 1.88 2kjnA18 LYS 25 HB3 0.01 -0.06 0.07 -0.04 1.79 1.78 2kjnA18 LYS 25 HG2 0.01 0.02 0.07 -0.04 1.46 1.51 2kjnA18 LYS 25 HG3 0.01 -0.07 -0.00 -0.04 1.46 1.36 2kjnA18 LYS 25 HD2 0.01 0.07 -0.39 -0.04 1.69 1.34 2kjnA18 LYS 25 HD3 0.01 -0.04 -0.11 -0.04 1.68 1.50 2kjnA18 LYS 25 HE2 0.02 -0.00 -0.09 -0.04 2.99 2.87 2kjnA18 LYS 25 HE3 0.01 -0.03 -0.07 -0.04 2.99 2.86 2kjnA18 ALA 26 H 0.01 0.88 0.18 -0.55 8.40 8.92 2kjnA18 ALA 26 HA 0.00 0.08 0.45 -0.75 4.34 4.12 2kjnA18 ALA 26 HB3 0.01 -0.01 0.02 -0.04 1.41 1.39