============================================================================= 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 -4.436 0.978 -6.360 -99.200 -91.000 HIS 11 0.900 -6.653 1.838 2.170 -99.200 -91.000 HIS 14 0.900 0.023 4.796 1.207 -99.200 -91.000 HIS 18 0.900 5.541 3.659 2.487 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kjnA19 LYS 1 HA 0.00 -0.08 0.23 -0.75 4.32 3.71 2kjnA19 LYS 1 HB2 0.00 -0.01 0.02 -0.04 1.87 1.83 2kjnA19 LYS 1 HB3 0.00 -0.01 -0.03 -0.04 1.79 1.71 2kjnA19 LYS 1 HG2 0.00 -0.00 0.05 -0.04 1.46 1.47 2kjnA19 LYS 1 HG3 0.00 -0.01 0.02 -0.04 1.46 1.43 2kjnA19 LYS 1 HD2 0.00 0.00 0.02 -0.04 1.69 1.67 2kjnA19 LYS 1 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 2kjnA19 LYS 1 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 2kjnA19 LYS 1 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95 2kjnA19 LYS 2 H 0.00 0.20 0.14 -0.55 8.42 8.20 2kjnA19 LYS 2 HA 0.00 0.12 0.64 -0.75 4.32 4.34 2kjnA19 LYS 2 HB2 0.00 0.12 -0.22 -0.04 1.87 1.73 2kjnA19 LYS 2 HB3 0.00 -0.05 -0.04 -0.04 1.79 1.67 2kjnA19 LYS 2 HG2 0.00 -0.06 -0.11 -0.04 1.46 1.25 2kjnA19 LYS 2 HG3 0.00 -0.00 0.13 -0.04 1.46 1.55 2kjnA19 LYS 2 HD2 0.00 0.06 -0.02 -0.04 1.69 1.68 2kjnA19 LYS 2 HD3 0.00 -0.04 -0.04 -0.04 1.68 1.56 2kjnA19 LYS 2 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 2kjnA19 LYS 2 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 2kjnA19 ALA 3 H 0.00 0.28 0.16 -0.55 8.40 8.30 2kjnA19 ALA 3 HA 0.00 0.00 0.44 -0.75 4.34 4.03 2kjnA19 ALA 3 HB3 0.00 0.05 -0.01 -0.04 1.41 1.41 2kjnA19 LEU 4 H 0.01 0.08 0.08 -0.55 8.37 7.99 2kjnA19 LEU 4 HA 0.01 0.19 0.70 -0.75 4.35 4.49 2kjnA19 LEU 4 HB2 0.01 0.04 0.02 -0.04 1.64 1.67 2kjnA19 LEU 4 HB3 0.01 -0.01 0.18 -0.04 1.64 1.78 2kjnA19 LEU 4 HG 0.00 0.04 0.02 -0.04 1.64 1.66 2kjnA19 LEU 4 HD13 0.00 0.01 -0.16 -0.04 0.93 0.74 2kjnA19 LEU 4 HD23 0.00 -0.00 0.02 -0.04 0.89 0.87 2kjnA19 LEU 5 H 0.01 0.16 0.14 -0.55 8.37 8.14 2kjnA19 LEU 5 HA 0.02 0.19 0.96 -0.75 4.35 4.76 2kjnA19 LEU 5 HB2 0.01 0.00 0.05 -0.04 1.64 1.66 2kjnA19 LEU 5 HB3 0.01 -0.01 0.12 -0.04 1.64 1.73 2kjnA19 LEU 5 HG 0.02 0.02 0.07 -0.04 1.64 1.71 2kjnA19 LEU 5 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 2kjnA19 LEU 5 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 2kjnA19 ALA 6 H 0.03 0.29 0.16 -0.55 8.40 8.34 2kjnA19 ALA 6 HA 0.03 0.13 0.57 -0.75 4.34 4.32 2kjnA19 ALA 6 HB3 0.03 0.03 -0.01 -0.04 1.41 1.42 2kjnA19 LEU 7 H 0.08 0.17 0.16 -0.55 8.37 8.24 2kjnA19 LEU 7 HA 0.10 0.08 0.78 -0.75 4.35 4.56 2kjnA19 LEU 7 HB2 0.08 0.07 0.14 -0.04 1.64 1.89 2kjnA19 LEU 7 HB3 0.21 0.00 -0.04 -0.04 1.64 1.78 2kjnA19 LEU 7 HG 0.08 -0.15 0.13 -0.04 1.64 1.66 2kjnA19 LEU 7 HD13 -0.01 0.04 -0.06 -0.04 0.93 0.85 2kjnA19 LEU 7 HD23 -0.09 0.01 -0.01 -0.04 0.89 0.76 2kjnA19 ALA 8 H 0.18 -0.18 0.26 -0.55 8.40 8.12 2kjnA19 ALA 8 HA 0.07 0.16 0.48 -0.75 4.34 4.30 2kjnA19 ALA 8 HB3 0.03 0.07 -0.12 -0.04 1.41 1.35 2kjnA19 LEU 9 H 0.12 0.02 0.26 -0.55 8.37 8.22 2kjnA19 LEU 9 HA 0.05 0.25 0.61 -0.75 4.35 4.51 2kjnA19 LEU 9 HB2 0.07 0.03 0.24 -0.04 1.64 1.94 2kjnA19 LEU 9 HB3 0.03 0.03 0.12 -0.04 1.64 1.77 2kjnA19 LEU 9 HG 0.02 0.05 0.05 -0.04 1.64 1.72 2kjnA19 LEU 9 HD13 0.01 0.03 0.03 -0.04 0.93 0.96 2kjnA19 LEU 9 HD23 -0.03 0.00 -0.01 -0.04 0.89 0.82 2kjnA19 HIS 10 H 0.21 0.13 0.16 -0.55 8.41 8.36 2kjnA19 HIS 10 HA 0.04 0.12 0.38 -0.75 4.63 4.42 2kjnA19 HIS 10 HB2 0.01 -0.08 0.14 -0.04 3.26 3.29 2kjnA19 HIS 10 HB3 -0.02 0.10 -0.07 -0.04 3.20 3.17 2kjnA19 HIS 10 HD2 0.02 -0.04 0.07 -0.04 6.97 6.98 2kjnA19 HIS 10 HE1 0.01 0.06 -0.01 -0.04 7.75 7.77 2kjnA19 HIS 11 H 0.24 -0.09 -0.69 -0.55 8.41 7.33 2kjnA19 HIS 11 HA 0.15 0.07 0.24 -0.75 4.63 4.34 2kjnA19 HIS 11 HB2 0.07 -0.14 -0.32 -0.04 3.26 2.83 2kjnA19 HIS 11 HB3 0.07 0.13 -0.11 -0.04 3.20 3.25 2kjnA19 HIS 11 HD2 0.11 0.02 0.01 -0.04 6.97 7.06 2kjnA19 HIS 11 HE1 0.02 0.02 -0.04 -0.04 7.75 7.71 2kjnA19 LEU 12 H 0.15 0.51 -0.43 -0.55 8.37 8.05 2kjnA19 LEU 12 HA 0.05 0.08 0.63 -0.75 4.35 4.36 2kjnA19 LEU 12 HB2 0.01 0.07 0.21 -0.04 1.64 1.89 2kjnA19 LEU 12 HB3 -0.00 -0.02 0.06 -0.04 1.64 1.64 2kjnA19 LEU 12 HG 0.08 0.13 0.17 -0.04 1.64 1.98 2kjnA19 LEU 12 HD13 0.01 -0.01 0.07 -0.04 0.93 0.95 2kjnA19 LEU 12 HD23 0.03 -0.01 -0.00 -0.04 0.89 0.87 2kjnA19 ALA 13 H 0.01 0.49 0.09 -0.55 8.40 8.44 2kjnA19 ALA 13 HA -0.05 0.04 0.32 -0.75 4.34 3.89 2kjnA19 ALA 13 HB3 -0.15 0.00 0.07 -0.04 1.41 1.29 2kjnA19 HIS 14 H 0.15 0.72 -0.67 -0.55 8.41 8.07 2kjnA19 HIS 14 HA 0.06 0.03 0.46 -0.75 4.63 4.43 2kjnA19 HIS 14 HB2 0.03 -0.07 0.01 -0.04 3.26 3.20 2kjnA19 HIS 14 HB3 0.04 0.21 0.10 -0.04 3.20 3.51 2kjnA19 HIS 14 HD2 0.09 -0.05 -0.02 -0.04 6.97 6.95 2kjnA19 HIS 14 HE1 0.04 0.00 -0.02 -0.04 7.75 7.73 2kjnA19 LEU 15 H -0.12 0.41 0.08 -0.55 8.37 8.20 2kjnA19 LEU 15 HA -0.21 0.00 0.46 -0.75 4.35 3.84 2kjnA19 LEU 15 HB2 -0.08 0.09 0.28 -0.04 1.64 1.89 2kjnA19 LEU 15 HB3 -0.13 -0.03 0.04 -0.04 1.64 1.47 2kjnA19 LEU 15 HG 0.07 -0.02 0.09 -0.04 1.64 1.74 2kjnA19 LEU 15 HD13 -0.23 0.05 0.10 -0.04 0.93 0.81 2kjnA19 LEU 15 HD23 0.05 0.01 0.05 -0.04 0.89 0.97 2kjnA19 ALA 16 H -0.12 0.98 -0.34 -0.55 8.40 8.37 2kjnA19 ALA 16 HA -0.19 -0.00 0.36 -0.75 4.34 3.75 2kjnA19 ALA 16 HB3 -0.07 0.05 -0.05 -0.04 1.41 1.30 2kjnA19 LEU 17 H -0.05 0.33 -0.39 -0.55 8.37 7.70 2kjnA19 LEU 17 HA -0.00 0.00 0.47 -0.75 4.35 4.07 2kjnA19 LEU 17 HB2 0.07 -0.06 0.15 -0.04 1.64 1.76 2kjnA19 LEU 17 HB3 0.13 0.17 0.38 -0.04 1.64 2.27 2kjnA19 LEU 17 HG 0.09 -0.05 -0.40 -0.04 1.64 1.23 2kjnA19 LEU 17 HD13 0.08 -0.02 0.00 -0.04 0.93 0.96 2kjnA19 LEU 17 HD23 0.23 0.03 0.01 -0.04 0.89 1.12 2kjnA19 HIS 18 H -0.00 0.44 -0.08 -0.55 8.41 8.22 2kjnA19 HIS 18 HA 0.00 0.09 0.68 -0.75 4.63 4.64 2kjnA19 HIS 18 HB2 -0.01 -0.01 0.07 -0.04 3.26 3.28 2kjnA19 HIS 18 HB3 0.01 0.00 0.11 -0.04 3.20 3.27 2kjnA19 HIS 18 HD2 -0.03 -0.03 -0.14 -0.04 6.97 6.73 2kjnA19 HIS 18 HE1 -0.20 -0.09 0.13 -0.04 7.75 7.55 2kjnA19 LEU 19 H -0.89 0.63 0.02 -0.55 8.37 7.59 2kjnA19 LEU 19 HA -0.17 -0.00 0.34 -0.75 4.35 3.77 2kjnA19 LEU 19 HB2 -0.38 0.16 0.21 -0.04 1.64 1.58 2kjnA19 LEU 19 HB3 -0.17 -0.02 -0.06 -0.04 1.64 1.36 2kjnA19 LEU 19 HG -0.13 -0.02 0.04 -0.04 1.64 1.49 2kjnA19 LEU 19 HD13 -0.52 0.04 0.06 -0.04 0.93 0.46 2kjnA19 LEU 19 HD23 -0.16 -0.02 -0.09 -0.04 0.89 0.58 2kjnA19 ALA 20 H -0.13 0.25 -0.96 -0.55 8.40 7.02 2kjnA19 ALA 20 HA -0.05 -0.02 0.42 -0.75 4.34 3.94 2kjnA19 ALA 20 HB3 -0.03 0.02 0.14 -0.04 1.41 1.51 2kjnA19 LEU 21 H 0.00 0.44 0.05 -0.55 8.37 8.31 2kjnA19 LEU 21 HA 0.01 -0.03 0.38 -0.75 4.35 3.96 2kjnA19 LEU 21 HB2 0.04 0.05 0.25 -0.04 1.64 1.93 2kjnA19 LEU 21 HB3 0.04 0.04 0.11 -0.04 1.64 1.79 2kjnA19 LEU 21 HG 0.02 -0.03 0.08 -0.04 1.64 1.67 2kjnA19 LEU 21 HD13 0.03 -0.01 0.03 -0.04 0.93 0.94 2kjnA19 LEU 21 HD23 0.02 0.01 -0.10 -0.04 0.89 0.78 2kjnA19 ALA 22 H 0.01 0.61 -0.28 -0.55 8.40 8.19 2kjnA19 ALA 22 HA 0.02 0.02 0.34 -0.75 4.34 3.96 2kjnA19 ALA 22 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 2kjnA19 LEU 23 H -0.02 0.43 -0.24 -0.55 8.37 7.99 2kjnA19 LEU 23 HA -0.01 0.01 0.43 -0.75 4.35 4.03 2kjnA19 LEU 23 HB2 -0.02 0.07 0.21 -0.04 1.64 1.86 2kjnA19 LEU 23 HB3 -0.02 -0.09 -0.00 -0.04 1.64 1.49 2kjnA19 LEU 23 HG -0.03 0.10 0.07 -0.04 1.64 1.74 2kjnA19 LEU 23 HD13 -0.04 -0.04 -0.05 -0.04 0.93 0.77 2kjnA19 LEU 23 HD23 -0.02 -0.03 -0.02 -0.04 0.89 0.79 2kjnA19 LYS 24 H -0.01 1.20 0.12 -0.55 8.42 9.18 2kjnA19 LYS 24 HA -0.00 -0.07 0.35 -0.75 4.32 3.84 2kjnA19 LYS 24 HB2 -0.00 -0.08 -0.02 -0.04 1.87 1.72 2kjnA19 LYS 24 HB3 0.00 0.02 0.12 -0.04 1.79 1.89 2kjnA19 LYS 24 HG2 0.00 -0.03 0.01 -0.04 1.46 1.40 2kjnA19 LYS 24 HG3 0.00 -0.08 -0.02 -0.04 1.46 1.32 2kjnA19 LYS 24 HD2 0.01 -0.08 -0.06 -0.04 1.69 1.52 2kjnA19 LYS 24 HD3 0.01 0.16 -0.15 -0.04 1.68 1.65 2kjnA19 LYS 24 HE2 0.00 -0.03 -0.11 -0.04 2.99 2.82 2kjnA19 LYS 24 HE3 0.00 0.03 -0.37 -0.04 2.99 2.61 2kjnA19 LYS 25 H 0.00 0.93 -0.27 -0.55 8.42 8.54 2kjnA19 LYS 25 HA 0.00 0.01 0.67 -0.75 4.32 4.25 2kjnA19 LYS 25 HB2 0.01 -0.04 0.10 -0.04 1.87 1.89 2kjnA19 LYS 25 HB3 0.01 -0.01 0.21 -0.04 1.79 1.96 2kjnA19 LYS 25 HG2 0.01 -0.07 0.01 -0.04 1.46 1.37 2kjnA19 LYS 25 HG3 0.01 -0.09 0.01 -0.04 1.46 1.35 2kjnA19 LYS 25 HD2 0.00 0.21 -0.19 -0.04 1.69 1.67 2kjnA19 LYS 25 HD3 0.00 -0.10 -0.04 -0.04 1.68 1.51 2kjnA19 LYS 25 HE2 0.00 0.10 -0.17 -0.04 2.99 2.88 2kjnA19 LYS 25 HE3 0.00 -0.11 -0.04 -0.04 2.99 2.80 2kjnA19 ALA 26 H 0.00 0.25 -0.06 -0.55 8.40 8.05 2kjnA19 ALA 26 HA 0.00 0.22 0.56 -0.75 4.34 4.36 2kjnA19 ALA 26 HB3 -0.00 0.03 0.08 -0.04 1.41 1.47