============================================================================= 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 -3.701 0.821 -6.594 -99.200 -91.000 HIS 11 0.900 -6.900 1.845 1.600 -99.200 -91.000 HIS 14 0.900 0.091 5.096 1.075 -99.200 -91.000 HIS 18 0.900 5.942 3.368 2.785 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kjnA10 LYS 1 HA -0.00 -0.01 0.11 -0.75 4.32 3.67 2kjnA10 LYS 1 HB2 -0.00 -0.09 0.15 -0.04 1.87 1.89 2kjnA10 LYS 1 HB3 -0.00 0.02 0.06 -0.04 1.79 1.84 2kjnA10 LYS 1 HG2 -0.00 0.02 -0.02 -0.04 1.46 1.42 2kjnA10 LYS 1 HG3 -0.00 0.03 -0.13 -0.04 1.46 1.32 2kjnA10 LYS 1 HD2 -0.00 -0.04 0.04 -0.04 1.69 1.65 2kjnA10 LYS 1 HD3 -0.00 0.03 0.02 -0.04 1.68 1.69 2kjnA10 LYS 1 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 2kjnA10 LYS 1 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 2kjnA10 LYS 2 H -0.00 0.05 0.07 -0.55 8.42 7.99 2kjnA10 LYS 2 HA -0.00 0.00 0.31 -0.75 4.32 3.88 2kjnA10 LYS 2 HB2 -0.01 0.03 -0.34 -0.04 1.87 1.51 2kjnA10 LYS 2 HB3 -0.01 -0.01 0.17 -0.04 1.79 1.89 2kjnA10 LYS 2 HG2 -0.00 0.00 0.05 -0.04 1.46 1.46 2kjnA10 LYS 2 HG3 -0.01 0.03 0.01 -0.04 1.46 1.45 2kjnA10 LYS 2 HD2 -0.01 -0.04 0.09 -0.04 1.69 1.70 2kjnA10 LYS 2 HD3 -0.00 0.07 0.01 -0.04 1.68 1.72 2kjnA10 LYS 2 HE2 -0.01 0.01 0.01 -0.04 2.99 2.97 2kjnA10 LYS 2 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.95 2kjnA10 ALA 3 H -0.01 0.12 0.11 -0.55 8.40 8.07 2kjnA10 ALA 3 HA 0.00 0.15 0.83 -0.75 4.34 4.57 2kjnA10 ALA 3 HB3 0.00 -0.01 0.09 -0.04 1.41 1.45 2kjnA10 LEU 4 H 0.00 0.22 0.02 -0.55 8.37 8.06 2kjnA10 LEU 4 HA -0.00 0.08 0.37 -0.75 4.35 4.05 2kjnA10 LEU 4 HB2 0.00 0.09 0.09 -0.04 1.64 1.78 2kjnA10 LEU 4 HB3 0.00 -0.04 0.08 -0.04 1.64 1.64 2kjnA10 LEU 4 HG 0.00 0.01 0.01 -0.04 1.64 1.62 2kjnA10 LEU 4 HD13 0.01 -0.03 -0.14 -0.04 0.93 0.72 2kjnA10 LEU 4 HD23 -0.00 -0.01 0.06 -0.04 0.89 0.90 2kjnA10 LEU 5 H -0.00 0.15 0.15 -0.55 8.37 8.12 2kjnA10 LEU 5 HA 0.01 -0.01 0.43 -0.75 4.35 4.02 2kjnA10 LEU 5 HB2 0.02 -0.03 0.00 -0.04 1.64 1.59 2kjnA10 LEU 5 HB3 0.01 0.15 -0.29 -0.04 1.64 1.47 2kjnA10 LEU 5 HG 0.03 0.10 -0.28 -0.04 1.64 1.44 2kjnA10 LEU 5 HD13 0.05 -0.06 -0.10 -0.04 0.93 0.78 2kjnA10 LEU 5 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 2kjnA10 ALA 6 H 0.01 1.03 0.14 -0.55 8.40 9.04 2kjnA10 ALA 6 HA 0.02 -0.02 0.32 -0.75 4.34 3.90 2kjnA10 ALA 6 HB3 -0.01 0.05 -0.03 -0.04 1.41 1.39 2kjnA10 LEU 7 H -0.01 0.73 0.59 -0.55 8.37 9.14 2kjnA10 LEU 7 HA 0.07 -0.10 0.43 -0.75 4.35 3.99 2kjnA10 LEU 7 HB2 -0.07 -0.25 0.10 -0.04 1.64 1.39 2kjnA10 LEU 7 HB3 -0.08 0.05 0.17 -0.04 1.64 1.74 2kjnA10 LEU 7 HG -0.01 0.32 0.10 -0.04 1.64 2.01 2kjnA10 LEU 7 HD13 0.15 -0.04 -0.36 -0.04 0.93 0.65 2kjnA10 LEU 7 HD23 -0.17 -0.01 0.01 -0.04 0.89 0.68 2kjnA10 ALA 8 H 0.15 -0.17 0.13 -0.55 8.40 7.96 2kjnA10 ALA 8 HA 0.30 0.11 0.37 -0.75 4.34 4.36 2kjnA10 ALA 8 HB3 0.08 0.11 -0.06 -0.04 1.41 1.50 2kjnA10 LEU 9 H 0.12 0.18 0.20 -0.55 8.37 8.32 2kjnA10 LEU 9 HA 0.08 0.26 0.75 -0.75 4.35 4.68 2kjnA10 LEU 9 HB2 0.03 -0.02 0.20 -0.04 1.64 1.81 2kjnA10 LEU 9 HB3 -0.01 0.04 0.01 -0.04 1.64 1.63 2kjnA10 LEU 9 HG 0.02 0.05 0.03 -0.04 1.64 1.70 2kjnA10 LEU 9 HD13 0.05 0.04 -0.17 -0.04 0.93 0.80 2kjnA10 LEU 9 HD23 0.01 0.03 0.02 -0.04 0.89 0.91 2kjnA10 HIS 10 H 0.15 0.12 0.18 -0.55 8.41 8.32 2kjnA10 HIS 10 HA 0.03 0.10 0.38 -0.75 4.63 4.38 2kjnA10 HIS 10 HB2 -0.03 -0.12 0.16 -0.04 3.26 3.24 2kjnA10 HIS 10 HB3 -0.04 0.11 -0.07 -0.04 3.20 3.16 2kjnA10 HIS 10 HD2 0.00 -0.01 0.06 -0.04 6.97 6.98 2kjnA10 HIS 10 HE1 0.01 0.06 -0.00 -0.04 7.75 7.77 2kjnA10 HIS 11 H 0.19 -0.08 -0.94 -0.55 8.41 7.03 2kjnA10 HIS 11 HA 0.13 0.06 0.27 -0.75 4.63 4.33 2kjnA10 HIS 11 HB2 0.07 0.17 -0.18 -0.04 3.26 3.28 2kjnA10 HIS 11 HB3 0.07 0.06 -0.06 -0.04 3.20 3.23 2kjnA10 HIS 11 HD2 0.04 -0.10 -0.07 -0.04 6.97 6.79 2kjnA10 HIS 11 HE1 0.01 0.02 -0.01 -0.04 7.75 7.73 2kjnA10 LEU 12 H 0.16 0.93 -0.12 -0.55 8.37 8.79 2kjnA10 LEU 12 HA 0.09 0.07 0.57 -0.75 4.35 4.32 2kjnA10 LEU 12 HB2 0.03 0.01 0.14 -0.04 1.64 1.78 2kjnA10 LEU 12 HB3 0.02 -0.00 0.04 -0.04 1.64 1.66 2kjnA10 LEU 12 HG 0.09 -0.07 0.07 -0.04 1.64 1.69 2kjnA10 LEU 12 HD13 0.03 0.01 0.12 -0.04 0.93 1.04 2kjnA10 LEU 12 HD23 0.02 0.01 0.03 -0.04 0.89 0.90 2kjnA10 ALA 13 H 0.03 0.23 -0.06 -0.55 8.40 8.05 2kjnA10 ALA 13 HA -0.03 0.04 0.31 -0.75 4.34 3.91 2kjnA10 ALA 13 HB3 -0.10 0.00 0.09 -0.04 1.41 1.36 2kjnA10 HIS 14 H 0.19 0.82 -0.55 -0.55 8.41 8.33 2kjnA10 HIS 14 HA 0.08 0.03 0.44 -0.75 4.63 4.42 2kjnA10 HIS 14 HB2 0.05 -0.07 0.03 -0.04 3.26 3.24 2kjnA10 HIS 14 HB3 0.08 0.29 0.15 -0.04 3.20 3.67 2kjnA10 HIS 14 HD2 0.10 0.08 0.08 -0.04 6.97 7.18 2kjnA10 HIS 14 HE1 0.01 -0.00 -0.04 -0.04 7.75 7.68 2kjnA10 LEU 15 H -0.01 0.42 0.09 -0.55 8.37 8.32 2kjnA10 LEU 15 HA -0.08 0.01 0.48 -0.75 4.35 4.00 2kjnA10 LEU 15 HB2 -0.00 0.10 0.26 -0.04 1.64 1.96 2kjnA10 LEU 15 HB3 0.04 -0.03 0.06 -0.04 1.64 1.67 2kjnA10 LEU 15 HG 0.06 -0.01 0.08 -0.04 1.64 1.72 2kjnA10 LEU 15 HD13 -0.29 -0.03 0.04 -0.04 0.93 0.61 2kjnA10 LEU 15 HD23 0.17 -0.01 0.13 -0.04 0.89 1.15 2kjnA10 ALA 16 H -0.05 0.87 -0.36 -0.55 8.40 8.32 2kjnA10 ALA 16 HA -0.17 0.02 0.41 -0.75 4.34 3.84 2kjnA10 ALA 16 HB3 -0.05 0.03 -0.05 -0.04 1.41 1.30 2kjnA10 LEU 17 H -0.03 0.30 -0.43 -0.55 8.37 7.67 2kjnA10 LEU 17 HA 0.00 -0.01 0.47 -0.75 4.35 4.06 2kjnA10 LEU 17 HB2 0.08 -0.09 0.13 -0.04 1.64 1.72 2kjnA10 LEU 17 HB3 0.10 0.07 0.41 -0.04 1.64 2.18 2kjnA10 LEU 17 HG 0.14 -0.08 0.11 -0.04 1.64 1.76 2kjnA10 LEU 17 HD13 0.09 -0.04 -0.20 -0.04 0.93 0.74 2kjnA10 LEU 17 HD23 0.27 -0.05 0.05 -0.04 0.89 1.12 2kjnA10 HIS 18 H 0.07 0.43 -0.05 -0.55 8.41 8.31 2kjnA10 HIS 18 HA -0.01 0.08 0.60 -0.75 4.63 4.55 2kjnA10 HIS 18 HB2 -0.02 0.00 0.08 -0.04 3.26 3.29 2kjnA10 HIS 18 HB3 -0.03 0.01 0.13 -0.04 3.20 3.26 2kjnA10 HIS 18 HD2 -0.03 -0.02 -0.14 -0.04 6.97 6.73 2kjnA10 HIS 18 HE1 -0.12 -0.11 0.15 -0.04 7.75 7.62 2kjnA10 LEU 19 H -1.00 0.45 -0.10 -0.55 8.37 7.18 2kjnA10 LEU 19 HA -0.24 0.02 0.35 -0.75 4.35 3.72 2kjnA10 LEU 19 HB2 -0.31 0.04 0.12 -0.04 1.64 1.46 2kjnA10 LEU 19 HB3 -0.20 -0.04 0.04 -0.04 1.64 1.41 2kjnA10 LEU 19 HG -1.49 0.12 0.18 -0.04 1.64 0.40 2kjnA10 LEU 19 HD13 -0.16 -0.05 -0.12 -0.04 0.93 0.56 2kjnA10 LEU 19 HD23 -0.10 -0.02 0.01 -0.04 0.89 0.74 2kjnA10 ALA 20 H -0.16 0.16 -0.90 -0.55 8.40 6.95 2kjnA10 ALA 20 HA -0.06 -0.00 0.45 -0.75 4.34 3.98 2kjnA10 ALA 20 HB3 -0.03 -0.03 0.17 -0.04 1.41 1.47 2kjnA10 LEU 21 H -0.02 0.65 0.09 -0.55 8.37 8.56 2kjnA10 LEU 21 HA 0.00 -0.06 0.42 -0.75 4.35 3.96 2kjnA10 LEU 21 HB2 0.03 0.03 0.23 -0.04 1.64 1.89 2kjnA10 LEU 21 HB3 0.03 0.07 0.19 -0.04 1.64 1.90 2kjnA10 LEU 21 HG 0.02 0.11 0.00 -0.04 1.64 1.72 2kjnA10 LEU 21 HD13 0.01 -0.03 0.08 -0.04 0.93 0.96 2kjnA10 LEU 21 HD23 0.03 -0.02 0.03 -0.04 0.89 0.89 2kjnA10 ALA 22 H -0.01 0.70 -0.23 -0.55 8.40 8.31 2kjnA10 ALA 22 HA 0.01 0.18 0.12 -0.75 4.34 3.89 2kjnA10 ALA 22 HB3 -0.00 -0.02 0.01 -0.04 1.41 1.35 2kjnA10 LEU 23 H -0.03 0.29 -0.64 -0.55 8.37 7.45 2kjnA10 LEU 23 HA -0.02 -0.07 0.36 -0.75 4.35 3.87 2kjnA10 LEU 23 HB2 -0.04 0.13 0.32 -0.04 1.64 2.01 2kjnA10 LEU 23 HB3 -0.02 -0.06 0.07 -0.04 1.64 1.59 2kjnA10 LEU 23 HG -0.03 -0.09 0.02 -0.04 1.64 1.50 2kjnA10 LEU 23 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.85 2kjnA10 LEU 23 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.82 2kjnA10 LYS 24 H -0.01 0.42 -0.16 -0.55 8.42 8.11 2kjnA10 LYS 24 HA -0.01 0.06 0.69 -0.75 4.32 4.32 2kjnA10 LYS 24 HB2 -0.00 -0.03 0.01 -0.04 1.87 1.81 2kjnA10 LYS 24 HB3 -0.00 -0.07 0.06 -0.04 1.79 1.74 2kjnA10 LYS 24 HG2 -0.01 0.27 0.25 -0.04 1.46 1.93 2kjnA10 LYS 24 HG3 -0.00 -0.09 0.05 -0.04 1.46 1.38 2kjnA10 LYS 24 HD2 -0.01 -0.07 -0.02 -0.04 1.69 1.55 2kjnA10 LYS 24 HD3 -0.01 0.06 -0.00 -0.04 1.68 1.69 2kjnA10 LYS 24 HE2 -0.01 -0.06 -0.20 -0.04 2.99 2.67 2kjnA10 LYS 24 HE3 -0.00 -0.04 -0.16 -0.04 2.99 2.75 2kjnA10 LYS 25 H 0.00 0.47 0.19 -0.55 8.42 8.53 2kjnA10 LYS 25 HA 0.00 0.08 0.78 -0.75 4.32 4.43 2kjnA10 LYS 25 HB2 0.01 -0.09 0.11 -0.04 1.87 1.85 2kjnA10 LYS 25 HB3 0.01 -0.05 0.16 -0.04 1.79 1.87 2kjnA10 LYS 25 HG2 0.00 0.02 0.03 -0.04 1.46 1.48 2kjnA10 LYS 25 HG3 0.01 -0.08 0.01 -0.04 1.46 1.36 2kjnA10 LYS 25 HD2 0.01 -0.10 -0.05 -0.04 1.69 1.51 2kjnA10 LYS 25 HD3 0.01 0.05 -0.31 -0.04 1.68 1.39 2kjnA10 LYS 25 HE2 0.00 -0.09 -0.03 -0.04 2.99 2.83 2kjnA10 LYS 25 HE3 0.01 -0.06 -0.08 -0.04 2.99 2.82 2kjnA10 ALA 26 H 0.00 0.21 -0.06 -0.55 8.40 8.00 2kjnA10 ALA 26 HA 0.01 0.11 0.52 -0.75 4.34 4.22 2kjnA10 ALA 26 HB3 0.00 0.04 0.05 -0.04 1.41 1.46