============================================================================= 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 -5.957 0.878 -5.885 -99.200 -91.000 HIS 11 0.900 -6.286 2.044 2.480 -99.200 -91.000 HIS 14 0.900 0.157 4.880 0.979 -99.200 -91.000 HIS 18 0.900 5.608 3.347 2.407 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kjnA20 LYS 1 HA -0.01 -0.10 0.20 -0.75 4.32 3.66 2kjnA20 LYS 1 HB2 -0.01 -0.02 0.01 -0.04 1.87 1.81 2kjnA20 LYS 1 HB3 -0.01 0.04 -0.02 -0.04 1.79 1.75 2kjnA20 LYS 1 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.44 2kjnA20 LYS 1 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.44 2kjnA20 LYS 1 HD2 -0.01 0.02 -0.00 -0.04 1.69 1.66 2kjnA20 LYS 1 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.63 2kjnA20 LYS 1 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 2kjnA20 LYS 1 HE3 -0.00 0.00 0.00 -0.04 2.99 2.95 2kjnA20 LYS 2 H -0.01 0.04 0.05 -0.55 8.42 7.95 2kjnA20 LYS 2 HA -0.01 0.12 0.52 -0.75 4.32 4.19 2kjnA20 LYS 2 HB2 -0.01 0.04 0.08 -0.04 1.87 1.94 2kjnA20 LYS 2 HB3 -0.01 -0.13 0.21 -0.04 1.79 1.82 2kjnA20 LYS 2 HG2 -0.01 0.04 -0.03 -0.04 1.46 1.41 2kjnA20 LYS 2 HG3 -0.01 0.02 0.06 -0.04 1.46 1.48 2kjnA20 LYS 2 HD2 -0.01 -0.02 0.06 -0.04 1.69 1.67 2kjnA20 LYS 2 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 2kjnA20 LYS 2 HE2 -0.01 -0.01 0.04 -0.04 2.99 2.97 2kjnA20 LYS 2 HE3 -0.01 0.01 0.02 -0.04 2.99 2.98 2kjnA20 ALA 3 H -0.01 0.11 0.15 -0.55 8.40 8.10 2kjnA20 ALA 3 HA -0.01 0.02 0.36 -0.75 4.34 3.95 2kjnA20 ALA 3 HB3 -0.01 0.01 -0.02 -0.04 1.41 1.36 2kjnA20 LEU 4 H -0.02 -0.06 -0.32 -0.55 8.37 7.42 2kjnA20 LEU 4 HA -0.03 0.14 0.60 -0.75 4.35 4.31 2kjnA20 LEU 4 HB2 -0.03 0.20 0.06 -0.04 1.64 1.83 2kjnA20 LEU 4 HB3 -0.04 -0.06 -0.03 -0.04 1.64 1.47 2kjnA20 LEU 4 HG -0.05 -0.28 0.22 -0.04 1.64 1.49 2kjnA20 LEU 4 HD13 -0.03 0.06 0.04 -0.04 0.93 0.95 2kjnA20 LEU 4 HD23 -0.07 -0.02 0.09 -0.04 0.89 0.86 2kjnA20 LEU 5 H -0.06 0.12 0.20 -0.55 8.37 8.09 2kjnA20 LEU 5 HA -0.07 0.27 0.86 -0.75 4.35 4.65 2kjnA20 LEU 5 HB2 -0.05 0.06 0.05 -0.04 1.64 1.66 2kjnA20 LEU 5 HB3 -0.12 -0.06 0.00 -0.04 1.64 1.41 2kjnA20 LEU 5 HG -0.02 0.03 -0.00 -0.04 1.64 1.61 2kjnA20 LEU 5 HD13 -0.07 0.01 0.09 -0.04 0.93 0.91 2kjnA20 LEU 5 HD23 -0.02 0.05 -0.18 -0.04 0.89 0.70 2kjnA20 ALA 6 H -0.26 0.23 0.10 -0.55 8.40 7.92 2kjnA20 ALA 6 HA -0.15 0.15 0.43 -0.75 4.34 4.02 2kjnA20 ALA 6 HB3 -0.53 0.03 0.20 -0.04 1.41 1.07 2kjnA20 LEU 7 H -0.14 0.96 -0.51 -0.55 8.37 8.13 2kjnA20 LEU 7 HA -0.01 0.08 0.30 -0.75 4.35 3.97 2kjnA20 LEU 7 HB2 -0.21 -0.02 0.25 -0.04 1.64 1.63 2kjnA20 LEU 7 HB3 -0.48 0.08 0.08 -0.04 1.64 1.28 2kjnA20 LEU 7 HG -0.09 -0.08 0.04 -0.04 1.64 1.47 2kjnA20 LEU 7 HD13 -0.07 0.04 0.08 -0.04 0.93 0.94 2kjnA20 LEU 7 HD23 0.04 0.01 -0.01 -0.04 0.89 0.89 2kjnA20 ALA 8 H -0.26 0.23 0.08 -0.55 8.40 7.91 2kjnA20 ALA 8 HA -0.17 0.08 0.32 -0.75 4.34 3.81 2kjnA20 ALA 8 HB3 -0.07 0.04 0.06 -0.04 1.41 1.40 2kjnA20 LEU 9 H -0.03 -0.05 -1.11 -0.55 8.37 6.63 2kjnA20 LEU 9 HA 0.07 0.11 0.50 -0.75 4.35 4.28 2kjnA20 LEU 9 HB2 -0.02 -0.10 0.04 -0.04 1.64 1.52 2kjnA20 LEU 9 HB3 0.15 0.05 0.07 -0.04 1.64 1.87 2kjnA20 LEU 9 HG 0.05 0.03 0.02 -0.04 1.64 1.70 2kjnA20 LEU 9 HD13 -0.00 -0.01 -0.09 -0.04 0.93 0.78 2kjnA20 LEU 9 HD23 0.03 0.01 0.01 -0.04 0.89 0.89 2kjnA20 HIS 10 H 0.14 1.05 0.34 -0.55 8.41 9.39 2kjnA20 HIS 10 HA 0.08 -0.01 0.43 -0.75 4.63 4.37 2kjnA20 HIS 10 HB2 0.13 0.09 0.18 -0.04 3.26 3.62 2kjnA20 HIS 10 HB3 0.09 -0.03 0.01 -0.04 3.20 3.23 2kjnA20 HIS 10 HD2 0.04 -0.08 0.06 -0.04 6.97 6.94 2kjnA20 HIS 10 HE1 0.02 0.02 0.02 -0.04 7.75 7.76 2kjnA20 HIS 11 H 0.36 1.13 -0.18 -0.55 8.41 9.18 2kjnA20 HIS 11 HA 0.15 -0.01 0.28 -0.75 4.63 4.30 2kjnA20 HIS 11 HB2 0.07 -0.02 -0.09 -0.04 3.26 3.17 2kjnA20 HIS 11 HB3 0.08 0.03 -0.10 -0.04 3.20 3.17 2kjnA20 HIS 11 HD2 0.05 0.01 -0.07 -0.04 6.97 6.92 2kjnA20 HIS 11 HE1 0.02 0.03 -0.03 -0.04 7.75 7.73 2kjnA20 LEU 12 H 0.19 0.52 -0.50 -0.55 8.37 8.04 2kjnA20 LEU 12 HA 0.08 0.04 0.67 -0.75 4.35 4.38 2kjnA20 LEU 12 HB2 0.09 0.22 0.31 -0.04 1.64 2.22 2kjnA20 LEU 12 HB3 0.04 -0.05 0.02 -0.04 1.64 1.61 2kjnA20 LEU 12 HG 0.04 -0.01 0.06 -0.04 1.64 1.69 2kjnA20 LEU 12 HD13 0.02 -0.01 0.05 -0.04 0.93 0.94 2kjnA20 LEU 12 HD23 0.10 0.05 -0.01 -0.04 0.89 0.99 2kjnA20 ALA 13 H 0.12 0.69 0.14 -0.55 8.40 8.80 2kjnA20 ALA 13 HA 0.01 0.02 0.37 -0.75 4.34 3.98 2kjnA20 ALA 13 HB3 0.02 0.01 0.08 -0.04 1.41 1.47 2kjnA20 HIS 14 H 0.17 0.79 -0.51 -0.55 8.41 8.32 2kjnA20 HIS 14 HA 0.01 0.04 0.50 -0.75 4.63 4.43 2kjnA20 HIS 14 HB2 0.01 -0.06 0.01 -0.04 3.26 3.19 2kjnA20 HIS 14 HB3 0.02 0.17 0.12 -0.04 3.20 3.47 2kjnA20 HIS 14 HD2 0.03 -0.03 0.01 -0.04 6.97 6.93 2kjnA20 HIS 14 HE1 -0.04 -0.00 -0.03 -0.04 7.75 7.63 2kjnA20 LEU 15 H -0.03 0.48 0.02 -0.55 8.37 8.29 2kjnA20 LEU 15 HA -0.13 -0.00 0.46 -0.75 4.35 3.92 2kjnA20 LEU 15 HB2 -0.03 0.09 0.32 -0.04 1.64 1.98 2kjnA20 LEU 15 HB3 -0.09 -0.04 0.03 -0.04 1.64 1.50 2kjnA20 LEU 15 HG 0.13 -0.03 0.09 -0.04 1.64 1.78 2kjnA20 LEU 15 HD13 -0.02 0.02 0.08 -0.04 0.93 0.97 2kjnA20 LEU 15 HD23 0.08 0.04 0.04 -0.04 0.89 1.00 2kjnA20 ALA 16 H -0.11 0.92 -0.32 -0.55 8.40 8.34 2kjnA20 ALA 16 HA -0.20 -0.01 0.36 -0.75 4.34 3.74 2kjnA20 ALA 16 HB3 -0.06 0.06 0.03 -0.04 1.41 1.40 2kjnA20 LEU 17 H -0.10 0.26 -0.53 -0.55 8.37 7.46 2kjnA20 LEU 17 HA -0.04 0.00 0.45 -0.75 4.35 4.02 2kjnA20 LEU 17 HB2 0.03 -0.08 0.15 -0.04 1.64 1.70 2kjnA20 LEU 17 HB3 0.04 0.08 0.39 -0.04 1.64 2.11 2kjnA20 LEU 17 HG 0.08 -0.04 0.04 -0.04 1.64 1.68 2kjnA20 LEU 17 HD13 0.05 -0.04 -0.21 -0.04 0.93 0.70 2kjnA20 LEU 17 HD23 0.23 -0.04 0.03 -0.04 0.89 1.08 2kjnA20 HIS 18 H -0.11 0.45 -0.10 -0.55 8.41 8.11 2kjnA20 HIS 18 HA -0.04 0.06 0.68 -0.75 4.63 4.59 2kjnA20 HIS 18 HB2 -0.04 -0.02 0.07 -0.04 3.26 3.23 2kjnA20 HIS 18 HB3 -0.07 0.00 0.10 -0.04 3.20 3.20 2kjnA20 HIS 18 HD2 -0.05 -0.04 -0.15 -0.04 6.97 6.68 2kjnA20 HIS 18 HE1 -0.18 -0.09 0.14 -0.04 7.75 7.58 2kjnA20 LEU 19 H -0.99 0.72 0.04 -0.55 8.37 7.59 2kjnA20 LEU 19 HA -0.20 -0.01 0.32 -0.75 4.35 3.71 2kjnA20 LEU 19 HB2 -0.42 0.17 0.21 -0.04 1.64 1.57 2kjnA20 LEU 19 HB3 -0.18 -0.00 -0.07 -0.04 1.64 1.35 2kjnA20 LEU 19 HG -0.12 -0.02 0.02 -0.04 1.64 1.47 2kjnA20 LEU 19 HD13 -0.35 -0.01 0.03 -0.04 0.93 0.56 2kjnA20 LEU 19 HD23 -0.16 -0.02 -0.12 -0.04 0.89 0.55 2kjnA20 ALA 20 H -0.15 0.35 -0.88 -0.55 8.40 7.17 2kjnA20 ALA 20 HA -0.05 0.00 0.44 -0.75 4.34 3.98 2kjnA20 ALA 20 HB3 -0.04 0.08 0.15 -0.04 1.41 1.55 2kjnA20 LEU 21 H -0.02 0.48 0.08 -0.55 8.37 8.36 2kjnA20 LEU 21 HA -0.00 -0.03 0.41 -0.75 4.35 3.96 2kjnA20 LEU 21 HB2 0.03 0.06 0.23 -0.04 1.64 1.93 2kjnA20 LEU 21 HB3 0.02 -0.07 0.05 -0.04 1.64 1.60 2kjnA20 LEU 21 HG 0.01 0.29 0.24 -0.04 1.64 2.14 2kjnA20 LEU 21 HD13 0.03 -0.02 0.03 -0.04 0.93 0.93 2kjnA20 LEU 21 HD23 0.00 -0.02 0.05 -0.04 0.89 0.88 2kjnA20 ALA 22 H 0.01 1.02 -0.16 -0.55 8.40 8.72 2kjnA20 ALA 22 HA 0.01 -0.09 0.25 -0.75 4.34 3.76 2kjnA20 ALA 22 HB3 0.02 -0.02 -0.03 -0.04 1.41 1.35 2kjnA20 LEU 23 H -0.02 0.35 -0.53 -0.55 8.37 7.62 2kjnA20 LEU 23 HA -0.01 0.03 0.56 -0.75 4.35 4.17 2kjnA20 LEU 23 HB2 -0.03 0.17 0.29 -0.04 1.64 2.03 2kjnA20 LEU 23 HB3 -0.02 -0.08 -0.01 -0.04 1.64 1.49 2kjnA20 LEU 23 HG -0.02 -0.01 0.03 -0.04 1.64 1.60 2kjnA20 LEU 23 HD13 -0.04 -0.04 -0.02 -0.04 0.93 0.78 2kjnA20 LEU 23 HD23 -0.02 -0.04 -0.01 -0.04 0.89 0.78 2kjnA20 LYS 24 H -0.02 1.10 0.22 -0.55 8.42 9.17 2kjnA20 LYS 24 HA -0.01 -0.05 0.40 -0.75 4.32 3.91 2kjnA20 LYS 24 HB2 -0.01 -0.01 0.04 -0.04 1.87 1.85 2kjnA20 LYS 24 HB3 -0.01 -0.07 -0.04 -0.04 1.79 1.64 2kjnA20 LYS 24 HG2 -0.01 -0.00 0.04 -0.04 1.46 1.44 2kjnA20 LYS 24 HG3 -0.01 -0.05 -0.05 -0.04 1.46 1.31 2kjnA20 LYS 24 HD2 -0.01 -0.04 -0.00 -0.04 1.69 1.60 2kjnA20 LYS 24 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.57 2kjnA20 LYS 24 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.89 2kjnA20 LYS 24 HE3 -0.01 0.10 0.06 -0.04 2.99 3.10 2kjnA20 LYS 25 H -0.00 0.83 -0.03 -0.55 8.42 8.66 2kjnA20 LYS 25 HA -0.00 0.09 0.72 -0.75 4.32 4.37 2kjnA20 LYS 25 HB2 0.00 -0.06 0.06 -0.04 1.87 1.83 2kjnA20 LYS 25 HB3 0.00 0.06 0.12 -0.04 1.79 1.94 2kjnA20 LYS 25 HG2 0.00 -0.01 0.03 -0.04 1.46 1.43 2kjnA20 LYS 25 HG3 0.00 -0.24 0.07 -0.04 1.46 1.26 2kjnA20 LYS 25 HD2 0.00 0.16 -0.21 -0.04 1.69 1.60 2kjnA20 LYS 25 HD3 0.00 0.00 0.01 -0.04 1.68 1.65 2kjnA20 LYS 25 HE2 0.00 0.02 -0.05 -0.04 2.99 2.92 2kjnA20 LYS 25 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.91 2kjnA20 ALA 26 H 0.00 -0.03 -0.01 -0.55 8.40 7.82 2kjnA20 ALA 26 HA 0.00 0.31 0.24 -0.75 4.34 4.13 2kjnA20 ALA 26 HB3 0.00 -0.01 -0.09 -0.04 1.41 1.27