============================================================================= 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 -5.028 0.517 -6.465 -99.200 -91.000 HIS 11 0.900 -6.352 2.804 1.929 -99.200 -91.000 HIS 14 0.900 0.476 4.969 0.458 -99.200 -91.000 HIS 18 0.900 5.657 3.194 2.431 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kjnA12 LYS 1 HA -0.01 -0.03 0.19 -0.75 4.32 3.71 2kjnA12 LYS 1 HB2 -0.01 -0.01 0.08 -0.04 1.87 1.89 2kjnA12 LYS 1 HB3 -0.01 -0.10 0.09 -0.04 1.79 1.73 2kjnA12 LYS 1 HG2 -0.01 0.01 -0.03 -0.04 1.46 1.39 2kjnA12 LYS 1 HG3 -0.01 0.00 0.02 -0.04 1.46 1.43 2kjnA12 LYS 1 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 2kjnA12 LYS 1 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.59 2kjnA12 LYS 1 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 2kjnA12 LYS 1 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 2kjnA12 LYS 2 H -0.01 0.05 0.08 -0.55 8.42 7.98 2kjnA12 LYS 2 HA -0.01 0.03 0.46 -0.75 4.32 4.04 2kjnA12 LYS 2 HB2 -0.01 0.02 0.12 -0.04 1.87 1.96 2kjnA12 LYS 2 HB3 -0.01 -0.03 0.12 -0.04 1.79 1.83 2kjnA12 LYS 2 HG2 -0.00 -0.03 0.02 -0.04 1.46 1.40 2kjnA12 LYS 2 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.43 2kjnA12 LYS 2 HD2 -0.01 -0.11 -0.17 -0.04 1.69 1.36 2kjnA12 LYS 2 HD3 -0.01 0.17 -0.71 -0.04 1.68 1.09 2kjnA12 LYS 2 HE2 -0.01 -0.06 -0.01 -0.04 2.99 2.88 2kjnA12 LYS 2 HE3 -0.01 0.03 0.02 -0.04 2.99 2.99 2kjnA12 ALA 3 H -0.01 0.05 0.19 -0.55 8.40 8.09 2kjnA12 ALA 3 HA -0.02 0.16 0.65 -0.75 4.34 4.37 2kjnA12 ALA 3 HB3 -0.01 0.01 0.11 -0.04 1.41 1.47 2kjnA12 LEU 4 H -0.03 0.28 0.25 -0.55 8.37 8.32 2kjnA12 LEU 4 HA -0.02 0.08 0.46 -0.75 4.35 4.12 2kjnA12 LEU 4 HB2 -0.03 0.09 -0.39 -0.04 1.64 1.26 2kjnA12 LEU 4 HB3 -0.05 -0.10 0.06 -0.04 1.64 1.51 2kjnA12 LEU 4 HG -0.01 0.22 0.17 -0.04 1.64 1.98 2kjnA12 LEU 4 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.84 2kjnA12 LEU 4 HD23 -0.02 -0.00 0.09 -0.04 0.89 0.92 2kjnA12 LEU 5 H -0.07 0.09 0.09 -0.55 8.37 7.94 2kjnA12 LEU 5 HA -0.08 0.20 0.53 -0.75 4.35 4.24 2kjnA12 LEU 5 HB2 -0.26 -0.00 0.08 -0.04 1.64 1.41 2kjnA12 LEU 5 HB3 -0.15 -0.02 0.20 -0.04 1.64 1.63 2kjnA12 LEU 5 HG -0.04 -0.03 0.09 -0.04 1.64 1.62 2kjnA12 LEU 5 HD13 0.04 0.02 0.02 -0.04 0.93 0.97 2kjnA12 LEU 5 HD23 -0.02 0.02 -0.08 -0.04 0.89 0.78 2kjnA12 ALA 6 H -0.35 0.15 0.11 -0.55 8.40 7.77 2kjnA12 ALA 6 HA -0.11 0.21 0.45 -0.75 4.34 4.13 2kjnA12 ALA 6 HB3 -0.13 0.00 0.21 -0.04 1.41 1.45 2kjnA12 LEU 7 H -0.12 1.05 0.29 -0.55 8.37 9.04 2kjnA12 LEU 7 HA -0.08 -0.05 0.36 -0.75 4.35 3.82 2kjnA12 LEU 7 HB2 -0.08 0.19 0.09 -0.04 1.64 1.79 2kjnA12 LEU 7 HB3 -0.11 0.07 -0.05 -0.04 1.64 1.50 2kjnA12 LEU 7 HG -0.05 0.14 -0.04 -0.04 1.64 1.65 2kjnA12 LEU 7 HD13 -0.07 -0.01 0.04 -0.04 0.93 0.85 2kjnA12 LEU 7 HD23 -0.04 -0.02 -0.11 -0.04 0.89 0.69 2kjnA12 ALA 8 H -0.36 0.15 0.12 -0.55 8.40 7.76 2kjnA12 ALA 8 HA -0.60 0.04 0.37 -0.75 4.34 3.40 2kjnA12 ALA 8 HB3 -0.13 0.07 0.01 -0.04 1.41 1.32 2kjnA12 LEU 9 H -0.03 0.33 -1.58 -0.55 8.37 6.54 2kjnA12 LEU 9 HA 0.07 0.18 0.67 -0.75 4.35 4.51 2kjnA12 LEU 9 HB2 0.02 0.15 0.04 -0.04 1.64 1.81 2kjnA12 LEU 9 HB3 0.12 -0.04 0.03 -0.04 1.64 1.71 2kjnA12 LEU 9 HG 0.04 -0.01 0.03 -0.04 1.64 1.66 2kjnA12 LEU 9 HD13 -0.01 0.07 -0.07 -0.04 0.93 0.88 2kjnA12 LEU 9 HD23 0.02 -0.00 0.01 -0.04 0.89 0.88 2kjnA12 HIS 10 H 0.17 0.92 0.22 -0.55 8.41 9.17 2kjnA12 HIS 10 HA 0.07 0.06 0.37 -0.75 4.63 4.37 2kjnA12 HIS 10 HB2 0.10 -0.00 0.03 -0.04 3.26 3.35 2kjnA12 HIS 10 HB3 0.09 0.03 -0.08 -0.04 3.20 3.20 2kjnA12 HIS 10 HD2 0.04 0.03 -0.04 -0.04 6.97 6.95 2kjnA12 HIS 10 HE1 0.02 0.04 0.05 -0.04 7.75 7.82 2kjnA12 HIS 11 H 0.34 0.02 -0.77 -0.55 8.41 7.45 2kjnA12 HIS 11 HA 0.14 0.05 0.25 -0.75 4.63 4.31 2kjnA12 HIS 11 HB2 0.07 0.00 -0.46 -0.04 3.26 2.84 2kjnA12 HIS 11 HB3 0.08 0.11 -0.13 -0.04 3.20 3.23 2kjnA12 HIS 11 HD2 0.04 -0.08 -0.02 -0.04 6.97 6.87 2kjnA12 HIS 11 HE1 0.01 0.06 0.02 -0.04 7.75 7.79 2kjnA12 LEU 12 H 0.19 0.81 -0.38 -0.55 8.37 8.45 2kjnA12 LEU 12 HA 0.09 0.07 0.61 -0.75 4.35 4.36 2kjnA12 LEU 12 HB2 0.07 0.06 0.16 -0.04 1.64 1.89 2kjnA12 LEU 12 HB3 0.04 -0.02 0.05 -0.04 1.64 1.67 2kjnA12 LEU 12 HG 0.12 0.10 0.13 -0.04 1.64 1.95 2kjnA12 LEU 12 HD13 0.05 -0.00 0.07 -0.04 0.93 1.00 2kjnA12 LEU 12 HD23 0.07 -0.01 -0.00 -0.04 0.89 0.91 2kjnA12 ALA 13 H 0.10 0.32 0.01 -0.55 8.40 8.29 2kjnA12 ALA 13 HA -0.01 0.04 0.35 -0.75 4.34 3.97 2kjnA12 ALA 13 HB3 -0.04 0.01 0.10 -0.04 1.41 1.44 2kjnA12 HIS 14 H 0.16 0.77 -0.53 -0.55 8.41 8.26 2kjnA12 HIS 14 HA 0.01 0.03 0.44 -0.75 4.63 4.36 2kjnA12 HIS 14 HB2 0.01 -0.07 -0.02 -0.04 3.26 3.14 2kjnA12 HIS 14 HB3 0.02 0.21 0.09 -0.04 3.20 3.47 2kjnA12 HIS 14 HD2 -0.06 0.09 0.04 -0.04 6.97 6.99 2kjnA12 HIS 14 HE1 -0.02 -0.00 -0.04 -0.04 7.75 7.64 2kjnA12 LEU 15 H -0.02 0.43 -0.03 -0.55 8.37 8.21 2kjnA12 LEU 15 HA -0.05 -0.00 0.45 -0.75 4.35 3.99 2kjnA12 LEU 15 HB2 -0.02 0.17 0.29 -0.04 1.64 2.03 2kjnA12 LEU 15 HB3 -0.04 -0.04 0.03 -0.04 1.64 1.55 2kjnA12 LEU 15 HG 0.12 -0.03 0.08 -0.04 1.64 1.77 2kjnA12 LEU 15 HD13 -0.01 0.03 0.09 -0.04 0.93 1.00 2kjnA12 LEU 15 HD23 0.07 0.02 0.05 -0.04 0.89 1.00 2kjnA12 ALA 16 H -0.10 0.65 -0.43 -0.55 8.40 7.97 2kjnA12 ALA 16 HA -0.20 0.01 0.39 -0.75 4.34 3.79 2kjnA12 ALA 16 HB3 -0.06 0.05 0.04 -0.04 1.41 1.39 2kjnA12 LEU 17 H -0.10 0.27 -0.45 -0.55 8.37 7.53 2kjnA12 LEU 17 HA -0.04 0.02 0.46 -0.75 4.35 4.04 2kjnA12 LEU 17 HB2 0.02 -0.07 0.13 -0.04 1.64 1.68 2kjnA12 LEU 17 HB3 0.04 0.06 0.37 -0.04 1.64 2.06 2kjnA12 LEU 17 HG 0.08 -0.05 0.01 -0.04 1.64 1.64 2kjnA12 LEU 17 HD13 0.05 -0.03 -0.15 -0.04 0.93 0.75 2kjnA12 LEU 17 HD23 0.25 -0.04 0.03 -0.04 0.89 1.09 2kjnA12 HIS 18 H -0.06 0.47 -0.04 -0.55 8.41 8.24 2kjnA12 HIS 18 HA -0.04 0.05 0.59 -0.75 4.63 4.48 2kjnA12 HIS 18 HB2 -0.05 -0.01 0.07 -0.04 3.26 3.23 2kjnA12 HIS 18 HB3 -0.07 0.01 0.12 -0.04 3.20 3.21 2kjnA12 HIS 18 HD2 -0.05 -0.03 -0.14 -0.04 6.97 6.70 2kjnA12 HIS 18 HE1 -0.18 -0.10 0.15 -0.04 7.75 7.58 2kjnA12 LEU 19 H -0.92 0.57 -0.09 -0.55 8.37 7.38 2kjnA12 LEU 19 HA -0.20 -0.00 0.33 -0.75 4.35 3.72 2kjnA12 LEU 19 HB2 -0.39 0.11 0.24 -0.04 1.64 1.56 2kjnA12 LEU 19 HB3 -0.18 -0.00 -0.04 -0.04 1.64 1.38 2kjnA12 LEU 19 HG -0.14 -0.02 0.04 -0.04 1.64 1.47 2kjnA12 LEU 19 HD13 -0.53 -0.00 0.04 -0.04 0.93 0.40 2kjnA12 LEU 19 HD23 -0.16 -0.01 -0.10 -0.04 0.89 0.57 2kjnA12 ALA 20 H -0.15 0.20 -1.00 -0.55 8.40 6.90 2kjnA12 ALA 20 HA -0.06 0.01 0.47 -0.75 4.34 4.01 2kjnA12 ALA 20 HB3 -0.04 0.05 0.20 -0.04 1.41 1.57 2kjnA12 LEU 21 H -0.02 0.57 0.17 -0.55 8.37 8.55 2kjnA12 LEU 21 HA -0.00 -0.00 0.40 -0.75 4.35 3.99 2kjnA12 LEU 21 HB2 0.04 0.05 0.24 -0.04 1.64 1.92 2kjnA12 LEU 21 HB3 0.02 -0.06 0.05 -0.04 1.64 1.61 2kjnA12 LEU 21 HG 0.01 0.29 0.19 -0.04 1.64 2.10 2kjnA12 LEU 21 HD13 0.04 -0.03 0.00 -0.04 0.93 0.90 2kjnA12 LEU 21 HD23 0.01 -0.01 0.03 -0.04 0.89 0.87 2kjnA12 ALA 22 H 0.00 1.10 -0.14 -0.55 8.40 8.81 2kjnA12 ALA 22 HA 0.01 -0.06 0.32 -0.75 4.34 3.85 2kjnA12 ALA 22 HB3 0.01 -0.01 0.02 -0.04 1.41 1.39 2kjnA12 LEU 23 H -0.03 0.34 -0.58 -0.55 8.37 7.56 2kjnA12 LEU 23 HA -0.01 0.02 0.63 -0.75 4.35 4.23 2kjnA12 LEU 23 HB2 -0.03 0.19 0.28 -0.04 1.64 2.04 2kjnA12 LEU 23 HB3 -0.02 -0.06 0.06 -0.04 1.64 1.58 2kjnA12 LEU 23 HG -0.02 -0.03 0.03 -0.04 1.64 1.58 2kjnA12 LEU 23 HD13 -0.03 -0.03 0.00 -0.04 0.93 0.84 2kjnA12 LEU 23 HD23 -0.01 -0.02 0.00 -0.04 0.89 0.82 2kjnA12 LYS 24 H -0.02 0.97 0.23 -0.55 8.42 9.04 2kjnA12 LYS 24 HA -0.01 -0.07 0.37 -0.75 4.32 3.86 2kjnA12 LYS 24 HB2 -0.01 -0.03 -0.02 -0.04 1.87 1.77 2kjnA12 LYS 24 HB3 -0.00 -0.02 0.01 -0.04 1.79 1.74 2kjnA12 LYS 24 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.41 2kjnA12 LYS 24 HG3 -0.01 -0.10 -0.04 -0.04 1.46 1.27 2kjnA12 LYS 24 HD2 -0.00 -0.14 -0.09 -0.04 1.69 1.42 2kjnA12 LYS 24 HD3 -0.00 0.17 -0.31 -0.04 1.68 1.50 2kjnA12 LYS 24 HE2 -0.00 -0.00 0.08 -0.04 2.99 3.02 2kjnA12 LYS 24 HE3 -0.00 -0.15 -0.03 -0.04 2.99 2.77 2kjnA12 LYS 25 H -0.00 0.91 -0.05 -0.55 8.42 8.72 2kjnA12 LYS 25 HA 0.00 -0.14 0.32 -0.75 4.32 3.74 2kjnA12 LYS 25 HB2 -0.00 0.25 -0.45 -0.04 1.87 1.62 2kjnA12 LYS 25 HB3 -0.00 -0.11 0.07 -0.04 1.79 1.71 2kjnA12 LYS 25 HG2 0.00 0.20 0.01 -0.04 1.46 1.63 2kjnA12 LYS 25 HG3 -0.00 -0.07 0.00 -0.04 1.46 1.35 2kjnA12 LYS 25 HD2 0.00 -0.03 -0.06 -0.04 1.69 1.57 2kjnA12 LYS 25 HD3 0.00 -0.06 0.01 -0.04 1.68 1.59 2kjnA12 LYS 25 HE2 0.00 -0.07 -0.03 -0.04 2.99 2.85 2kjnA12 LYS 25 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 2kjnA12 ALA 26 H 0.00 0.02 -0.01 -0.55 8.40 7.86 2kjnA12 ALA 26 HA 0.00 -0.01 0.17 -0.75 4.34 3.74 2kjnA12 ALA 26 HB3 0.00 0.06 -0.02 -0.04 1.41 1.41