============================================================================= 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 -5.161 0.899 -6.415 -99.200 -91.000 HIS 11 0.900 -6.254 2.709 2.121 -99.200 -91.000 HIS 14 0.900 0.499 4.726 0.823 -99.200 -91.000 HIS 18 0.900 5.563 3.123 2.504 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kjnA8 LYS 1 HA -0.00 -0.05 0.14 -0.75 4.32 3.66 2kjnA8 LYS 1 HB2 -0.00 0.01 0.06 -0.04 1.87 1.90 2kjnA8 LYS 1 HB3 -0.00 -0.09 0.16 -0.04 1.79 1.82 2kjnA8 LYS 1 HG2 -0.00 0.02 -0.12 -0.04 1.46 1.32 2kjnA8 LYS 1 HG3 -0.00 0.00 -0.02 -0.04 1.46 1.40 2kjnA8 LYS 1 HD2 -0.00 0.02 0.02 -0.04 1.69 1.68 2kjnA8 LYS 1 HD3 -0.00 -0.01 0.04 -0.04 1.68 1.66 2kjnA8 LYS 1 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.96 2kjnA8 LYS 1 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 2kjnA8 LYS 2 H -0.00 0.07 0.09 -0.55 8.42 8.02 2kjnA8 LYS 2 HA -0.00 0.03 0.62 -0.75 4.32 4.21 2kjnA8 LYS 2 HB2 -0.00 -0.02 0.14 -0.04 1.87 1.95 2kjnA8 LYS 2 HB3 -0.01 0.01 -0.03 -0.04 1.79 1.73 2kjnA8 LYS 2 HG2 -0.00 0.01 -0.00 -0.04 1.46 1.42 2kjnA8 LYS 2 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.43 2kjnA8 LYS 2 HD2 -0.00 0.01 0.03 -0.04 1.69 1.69 2kjnA8 LYS 2 HD3 -0.00 -0.02 0.11 -0.04 1.68 1.73 2kjnA8 LYS 2 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.95 2kjnA8 LYS 2 HE3 -0.00 -0.00 0.03 -0.04 2.99 2.97 2kjnA8 ALA 3 H -0.00 0.04 0.13 -0.55 8.40 8.02 2kjnA8 ALA 3 HA -0.01 -0.12 0.43 -0.75 4.34 3.89 2kjnA8 ALA 3 HB3 -0.01 0.03 -0.07 -0.04 1.41 1.32 2kjnA8 LEU 4 H -0.01 -0.01 0.09 -0.55 8.37 7.89 2kjnA8 LEU 4 HA -0.00 0.17 0.33 -0.75 4.35 4.10 2kjnA8 LEU 4 HB2 0.00 -0.04 0.14 -0.04 1.64 1.71 2kjnA8 LEU 4 HB3 0.00 0.02 0.10 -0.04 1.64 1.73 2kjnA8 LEU 4 HG -0.01 -0.11 0.04 -0.04 1.64 1.52 2kjnA8 LEU 4 HD13 -0.00 -0.00 -0.43 -0.04 0.93 0.46 2kjnA8 LEU 4 HD23 -0.00 0.01 0.01 -0.04 0.89 0.86 2kjnA8 LEU 5 H 0.01 0.12 0.13 -0.55 8.37 8.09 2kjnA8 LEU 5 HA -0.00 0.14 0.77 -0.75 4.35 4.50 2kjnA8 LEU 5 HB2 0.01 0.04 0.11 -0.04 1.64 1.75 2kjnA8 LEU 5 HB3 0.02 -0.02 0.09 -0.04 1.64 1.69 2kjnA8 LEU 5 HG 0.01 0.01 -0.01 -0.04 1.64 1.61 2kjnA8 LEU 5 HD13 -0.01 0.03 -0.03 -0.04 0.93 0.88 2kjnA8 LEU 5 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 2kjnA8 ALA 6 H -0.01 0.18 0.16 -0.55 8.40 8.17 2kjnA8 ALA 6 HA 0.05 0.19 0.86 -0.75 4.34 4.68 2kjnA8 ALA 6 HB3 -0.07 0.01 0.03 -0.04 1.41 1.34 2kjnA8 LEU 7 H -0.06 0.18 0.20 -0.55 8.37 8.14 2kjnA8 LEU 7 HA -0.04 0.05 0.58 -0.75 4.35 4.19 2kjnA8 LEU 7 HB2 -0.46 -0.05 0.19 -0.04 1.64 1.29 2kjnA8 LEU 7 HB3 -0.10 0.08 0.14 -0.04 1.64 1.71 2kjnA8 LEU 7 HG -0.09 -0.05 0.16 -0.04 1.64 1.62 2kjnA8 LEU 7 HD13 -0.17 0.01 -0.19 -0.04 0.93 0.54 2kjnA8 LEU 7 HD23 -0.07 0.03 0.03 -0.04 0.89 0.85 2kjnA8 ALA 8 H -1.02 0.18 0.13 -0.55 8.40 7.14 2kjnA8 ALA 8 HA -0.18 0.07 0.38 -0.75 4.34 3.85 2kjnA8 ALA 8 HB3 -0.08 0.06 -0.01 -0.04 1.41 1.34 2kjnA8 LEU 9 H 0.02 0.42 -1.71 -0.55 8.37 6.55 2kjnA8 LEU 9 HA 0.05 0.20 0.67 -0.75 4.35 4.52 2kjnA8 LEU 9 HB2 0.05 0.09 -0.05 -0.04 1.64 1.69 2kjnA8 LEU 9 HB3 0.14 0.07 0.07 -0.04 1.64 1.89 2kjnA8 LEU 9 HG 0.02 0.02 0.00 -0.04 1.64 1.64 2kjnA8 LEU 9 HD13 0.03 0.02 -0.05 -0.04 0.93 0.89 2kjnA8 LEU 9 HD23 -0.03 -0.02 -0.11 -0.04 0.89 0.70 2kjnA8 HIS 10 H 0.28 0.59 0.16 -0.55 8.41 8.89 2kjnA8 HIS 10 HA 0.07 0.10 0.39 -0.75 4.63 4.44 2kjnA8 HIS 10 HB2 0.09 -0.03 0.12 -0.04 3.26 3.40 2kjnA8 HIS 10 HB3 0.10 0.02 -0.03 -0.04 3.20 3.25 2kjnA8 HIS 10 HD2 0.02 0.20 0.16 -0.04 6.97 7.30 2kjnA8 HIS 10 HE1 0.02 0.03 0.00 -0.04 7.75 7.76 2kjnA8 HIS 11 H 0.32 -0.02 -0.54 -0.55 8.41 7.62 2kjnA8 HIS 11 HA 0.18 0.08 0.26 -0.75 4.63 4.40 2kjnA8 HIS 11 HB2 0.08 -0.19 -0.37 -0.04 3.26 2.75 2kjnA8 HIS 11 HB3 0.09 0.18 -0.15 -0.04 3.20 3.28 2kjnA8 HIS 11 HD2 0.06 0.01 0.03 -0.04 6.97 7.02 2kjnA8 HIS 11 HE1 0.03 0.09 0.03 -0.04 7.75 7.86 2kjnA8 LEU 12 H 0.16 0.46 -0.71 -0.55 8.37 7.74 2kjnA8 LEU 12 HA 0.04 0.08 0.61 -0.75 4.35 4.33 2kjnA8 LEU 12 HB2 0.03 0.14 0.17 -0.04 1.64 1.93 2kjnA8 LEU 12 HB3 0.01 -0.02 0.04 -0.04 1.64 1.62 2kjnA8 LEU 12 HG 0.10 0.01 0.03 -0.04 1.64 1.74 2kjnA8 LEU 12 HD13 0.03 -0.01 0.11 -0.04 0.93 1.02 2kjnA8 LEU 12 HD23 0.04 -0.01 0.02 -0.04 0.89 0.89 2kjnA8 ALA 13 H 0.04 0.42 0.05 -0.55 8.40 8.37 2kjnA8 ALA 13 HA -0.03 0.05 0.36 -0.75 4.34 3.96 2kjnA8 ALA 13 HB3 -0.07 0.01 0.09 -0.04 1.41 1.40 2kjnA8 HIS 14 H 0.17 0.86 -0.44 -0.55 8.41 8.45 2kjnA8 HIS 14 HA 0.05 0.04 0.42 -0.75 4.63 4.38 2kjnA8 HIS 14 HB2 0.07 -0.05 -0.01 -0.04 3.26 3.23 2kjnA8 HIS 14 HB3 0.06 0.10 0.06 -0.04 3.20 3.38 2kjnA8 HIS 14 HD2 -0.09 0.05 0.06 -0.04 6.97 6.94 2kjnA8 HIS 14 HE1 -0.00 -0.00 -0.06 -0.04 7.75 7.64 2kjnA8 LEU 15 H -0.13 0.42 -0.07 -0.55 8.37 8.03 2kjnA8 LEU 15 HA -0.22 -0.01 0.45 -0.75 4.35 3.83 2kjnA8 LEU 15 HB2 -0.10 0.14 0.28 -0.04 1.64 1.92 2kjnA8 LEU 15 HB3 -0.14 -0.03 0.03 -0.04 1.64 1.46 2kjnA8 LEU 15 HG 0.05 -0.03 0.08 -0.04 1.64 1.71 2kjnA8 LEU 15 HD13 -0.32 0.04 0.09 -0.04 0.93 0.69 2kjnA8 LEU 15 HD23 0.01 0.02 0.04 -0.04 0.89 0.92 2kjnA8 ALA 16 H -0.13 0.73 -0.42 -0.55 8.40 8.03 2kjnA8 ALA 16 HA -0.21 0.00 0.39 -0.75 4.34 3.77 2kjnA8 ALA 16 HB3 -0.07 0.05 0.03 -0.04 1.41 1.38 2kjnA8 LEU 17 H -0.07 0.29 -0.40 -0.55 8.37 7.64 2kjnA8 LEU 17 HA -0.01 0.02 0.45 -0.75 4.35 4.06 2kjnA8 LEU 17 HB2 0.07 -0.06 0.12 -0.04 1.64 1.73 2kjnA8 LEU 17 HB3 0.12 0.05 0.36 -0.04 1.64 2.14 2kjnA8 LEU 17 HG 0.20 -0.03 -0.00 -0.04 1.64 1.76 2kjnA8 LEU 17 HD13 0.08 -0.03 -0.17 -0.04 0.93 0.77 2kjnA8 LEU 17 HD23 0.24 -0.04 0.02 -0.04 0.89 1.08 2kjnA8 HIS 18 H -0.02 0.48 -0.06 -0.55 8.41 8.27 2kjnA8 HIS 18 HA -0.00 0.05 0.62 -0.75 4.63 4.55 2kjnA8 HIS 18 HB2 -0.01 -0.01 0.07 -0.04 3.26 3.26 2kjnA8 HIS 18 HB3 0.00 0.01 0.11 -0.04 3.20 3.27 2kjnA8 HIS 18 HD2 -0.04 -0.04 -0.14 -0.04 6.97 6.71 2kjnA8 HIS 18 HE1 -0.24 -0.09 0.14 -0.04 7.75 7.52 2kjnA8 LEU 19 H -0.89 0.61 -0.05 -0.55 8.37 7.50 2kjnA8 LEU 19 HA -0.15 -0.01 0.34 -0.75 4.35 3.77 2kjnA8 LEU 19 HB2 -0.38 0.13 0.25 -0.04 1.64 1.60 2kjnA8 LEU 19 HB3 -0.16 -0.00 -0.04 -0.04 1.64 1.39 2kjnA8 LEU 19 HG -0.12 -0.02 0.05 -0.04 1.64 1.50 2kjnA8 LEU 19 HD13 -0.43 -0.00 0.05 -0.04 0.93 0.50 2kjnA8 LEU 19 HD23 -0.16 -0.02 -0.09 -0.04 0.89 0.58 2kjnA8 ALA 20 H -0.13 0.23 -0.96 -0.55 8.40 7.00 2kjnA8 ALA 20 HA -0.04 0.01 0.51 -0.75 4.34 4.07 2kjnA8 ALA 20 HB3 -0.03 0.01 0.15 -0.04 1.41 1.49 2kjnA8 LEU 21 H 0.00 0.77 0.19 -0.55 8.37 8.79 2kjnA8 LEU 21 HA 0.01 0.02 0.32 -0.75 4.35 3.95 2kjnA8 LEU 21 HB2 0.05 0.06 0.27 -0.04 1.64 1.98 2kjnA8 LEU 21 HB3 0.04 -0.06 -0.03 -0.04 1.64 1.54 2kjnA8 LEU 21 HG 0.04 -0.04 0.01 -0.04 1.64 1.61 2kjnA8 LEU 21 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 2kjnA8 LEU 21 HD23 0.02 0.06 0.04 -0.04 0.89 0.97 2kjnA8 ALA 22 H 0.02 1.13 -0.19 -0.55 8.40 8.82 2kjnA8 ALA 22 HA 0.02 -0.08 0.35 -0.75 4.34 3.88 2kjnA8 ALA 22 HB3 0.03 -0.00 0.01 -0.04 1.41 1.41 2kjnA8 LEU 23 H -0.01 0.31 -0.44 -0.55 8.37 7.69 2kjnA8 LEU 23 HA -0.01 0.00 0.52 -0.75 4.35 4.11 2kjnA8 LEU 23 HB2 -0.02 0.10 0.34 -0.04 1.64 2.01 2kjnA8 LEU 23 HB3 -0.01 -0.08 0.03 -0.04 1.64 1.53 2kjnA8 LEU 23 HG -0.02 0.05 0.10 -0.04 1.64 1.73 2kjnA8 LEU 23 HD13 -0.04 -0.03 -0.00 -0.04 0.93 0.82 2kjnA8 LEU 23 HD23 -0.01 -0.03 0.02 -0.04 0.89 0.83 2kjnA8 LYS 24 H -0.01 1.00 0.17 -0.55 8.42 9.03 2kjnA8 LYS 24 HA -0.00 -0.05 0.38 -0.75 4.32 3.90 2kjnA8 LYS 24 HB2 -0.00 0.01 -0.02 -0.04 1.87 1.82 2kjnA8 LYS 24 HB3 0.00 0.02 -0.13 -0.04 1.79 1.65 2kjnA8 LYS 24 HG2 -0.00 -0.05 0.03 -0.04 1.46 1.39 2kjnA8 LYS 24 HG3 0.00 -0.07 -0.04 -0.04 1.46 1.31 2kjnA8 LYS 24 HD2 0.00 0.05 0.18 -0.04 1.69 1.88 2kjnA8 LYS 24 HD3 0.00 -0.08 0.03 -0.04 1.68 1.58 2kjnA8 LYS 24 HE2 0.00 -0.11 -0.03 -0.04 2.99 2.82 2kjnA8 LYS 24 HE3 0.00 -0.04 -0.20 -0.04 2.99 2.71 2kjnA8 LYS 25 H 0.01 0.70 -0.37 -0.55 8.42 8.20 2kjnA8 LYS 25 HA 0.01 -0.06 0.33 -0.75 4.32 3.84 2kjnA8 LYS 25 HB2 0.00 0.09 -0.18 -0.04 1.87 1.73 2kjnA8 LYS 25 HB3 0.00 0.14 0.54 -0.04 1.79 2.43 2kjnA8 LYS 25 HG2 0.01 -0.13 -0.07 -0.04 1.46 1.22 2kjnA8 LYS 25 HG3 0.00 -0.02 0.02 -0.04 1.46 1.42 2kjnA8 LYS 25 HD2 0.00 -0.06 -0.01 -0.04 1.69 1.57 2kjnA8 LYS 25 HD3 0.00 0.06 0.04 -0.04 1.68 1.74 2kjnA8 LYS 25 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 2kjnA8 LYS 25 HE3 0.00 0.08 -0.29 -0.04 2.99 2.74 2kjnA8 ALA 26 H 0.01 0.12 -0.01 -0.55 8.40 7.97 2kjnA8 ALA 26 HA 0.01 0.13 0.29 -0.75 4.34 4.02 2kjnA8 ALA 26 HB3 0.02 -0.00 0.04 -0.04 1.41 1.42