============================================================================= 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 -3.547 2.738 -6.169 -99.200 -91.000 HIS 11 0.900 -0.708 6.944 -9.161 -99.200 -91.000 HIS 14 0.900 0.512 -1.178 0.305 -99.200 -91.000 HIS 18 0.900 5.826 -2.981 1.834 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kjoA9 LYS 1 HA 0.01 -0.04 0.07 -0.75 4.32 3.60 2kjoA9 LYS 1 HB2 0.01 0.02 0.05 -0.04 1.87 1.90 2kjoA9 LYS 1 HB3 0.01 0.02 0.12 -0.04 1.79 1.89 2kjoA9 LYS 1 HG2 0.01 -0.05 -0.02 -0.04 1.46 1.36 2kjoA9 LYS 1 HG3 0.01 0.02 0.01 -0.04 1.46 1.45 2kjoA9 LYS 1 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 2kjoA9 LYS 1 HD3 0.01 -0.01 0.05 -0.04 1.68 1.68 2kjoA9 LYS 1 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 2kjoA9 LYS 1 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 2kjoA9 LYS 2 H 0.01 0.10 0.04 -0.55 8.42 8.02 2kjoA9 LYS 2 HA 0.01 0.23 0.96 -0.75 4.32 4.77 2kjoA9 LYS 2 HB2 0.01 0.08 0.02 -0.04 1.87 1.94 2kjoA9 LYS 2 HB3 0.01 -0.02 0.01 -0.04 1.79 1.75 2kjoA9 LYS 2 HG2 0.01 0.04 -0.01 -0.04 1.46 1.46 2kjoA9 LYS 2 HG3 0.01 -0.06 0.05 -0.04 1.46 1.42 2kjoA9 LYS 2 HD2 0.01 0.16 0.01 -0.04 1.69 1.83 2kjoA9 LYS 2 HD3 0.01 0.03 -0.14 -0.04 1.68 1.53 2kjoA9 LYS 2 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 2kjoA9 LYS 2 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 2kjoA9 ALA 3 H 0.01 0.17 0.08 -0.55 8.40 8.12 2kjoA9 ALA 3 HA 0.02 0.04 0.38 -0.75 4.34 4.03 2kjoA9 ALA 3 HB3 0.02 0.04 0.13 -0.04 1.41 1.56 2kjoA9 LEU 4 H 0.02 1.04 -0.46 -0.55 8.37 8.42 2kjoA9 LEU 4 HA 0.03 0.18 0.58 -0.75 4.35 4.39 2kjoA9 LEU 4 HB2 0.02 0.06 -0.19 -0.04 1.64 1.49 2kjoA9 LEU 4 HB3 0.02 -0.08 0.11 -0.04 1.64 1.64 2kjoA9 LEU 4 HG 0.02 -0.01 -0.04 -0.04 1.64 1.57 2kjoA9 LEU 4 HD13 0.01 0.03 -0.05 -0.04 0.93 0.87 2kjoA9 LEU 4 HD23 0.02 -0.01 -0.21 -0.04 0.89 0.64 2kjoA9 LEU 5 H 0.02 0.26 0.11 -0.55 8.37 8.22 2kjoA9 LEU 5 HA 0.02 0.09 0.35 -0.75 4.35 4.05 2kjoA9 LEU 5 HB2 0.02 0.04 -0.07 -0.04 1.64 1.59 2kjoA9 LEU 5 HB3 0.01 0.07 0.09 -0.04 1.64 1.78 2kjoA9 LEU 5 HG 0.02 -0.10 0.18 -0.04 1.64 1.69 2kjoA9 LEU 5 HD13 0.01 0.03 0.02 -0.04 0.93 0.95 2kjoA9 LEU 5 HD23 0.01 0.03 0.10 -0.04 0.89 0.99 2kjoA9 ALA 6 H 0.03 0.10 -0.41 -0.55 8.40 7.57 2kjoA9 ALA 6 HA 0.05 0.02 0.20 -0.75 4.34 3.86 2kjoA9 ALA 6 HB3 0.05 0.02 -0.17 -0.04 1.41 1.26 2kjoA9 LEU 7 H 0.05 0.15 -0.62 -0.55 8.37 7.41 2kjoA9 LEU 7 HA 0.12 0.08 0.45 -0.75 4.35 4.25 2kjoA9 LEU 7 HB2 0.05 0.27 0.29 -0.04 1.64 2.21 2kjoA9 LEU 7 HB3 0.06 -0.05 0.17 -0.04 1.64 1.78 2kjoA9 LEU 7 HG 0.08 0.00 0.10 -0.04 1.64 1.78 2kjoA9 LEU 7 HD13 0.03 -0.01 0.03 -0.04 0.93 0.93 2kjoA9 LEU 7 HD23 0.11 -0.03 -0.07 -0.04 0.89 0.85 2kjoA9 ALA 8 H 0.06 0.45 -0.05 -0.55 8.40 8.31 2kjoA9 ALA 8 HA 0.08 0.01 0.33 -0.75 4.34 4.01 2kjoA9 ALA 8 HB3 0.02 -0.00 0.05 -0.04 1.41 1.45 2kjoA9 LEU 9 H 0.02 0.89 -0.10 -0.55 8.37 8.63 2kjoA9 LEU 9 HA -0.03 -0.04 0.34 -0.75 4.35 3.87 2kjoA9 LEU 9 HB2 0.02 0.01 -0.02 -0.04 1.64 1.61 2kjoA9 LEU 9 HB3 0.04 -0.00 0.14 -0.04 1.64 1.77 2kjoA9 LEU 9 HG 0.05 0.03 -0.21 -0.04 1.64 1.47 2kjoA9 LEU 9 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.89 2kjoA9 LEU 9 HD23 0.06 -0.03 -0.06 -0.04 0.89 0.81 2kjoA9 HIS 10 H 0.03 0.71 -0.11 -0.55 8.41 8.50 2kjoA9 HIS 10 HA -0.48 0.19 0.54 -0.75 4.63 4.13 2kjoA9 HIS 10 HB2 -0.08 0.02 -0.25 -0.04 3.26 2.91 2kjoA9 HIS 10 HB3 -0.09 -0.29 0.24 -0.04 3.20 3.01 2kjoA9 HIS 10 HD2 -0.44 -0.03 0.05 -0.04 6.97 6.51 2kjoA9 HIS 10 HE1 -0.06 -0.02 0.04 -0.04 7.75 7.67 2kjoA9 HIS 11 H 0.04 1.15 0.19 -0.55 8.41 9.25 2kjoA9 HIS 11 HA 0.05 -0.01 0.49 -0.75 4.63 4.41 2kjoA9 HIS 11 HB2 0.07 -0.13 0.21 -0.04 3.26 3.37 2kjoA9 HIS 11 HB3 0.04 -0.01 0.08 -0.04 3.20 3.27 2kjoA9 HIS 11 HD2 0.10 -0.03 -0.06 -0.04 6.97 6.94 2kjoA9 HIS 11 HE1 0.01 0.03 -0.01 -0.04 7.75 7.74 2kjoA9 LEU 12 H 0.14 0.44 0.60 -0.55 8.37 8.99 2kjoA9 LEU 12 HA 0.07 0.10 0.56 -0.75 4.35 4.32 2kjoA9 LEU 12 HB2 0.02 0.01 0.03 -0.04 1.64 1.66 2kjoA9 LEU 12 HB3 0.04 -0.03 0.13 -0.04 1.64 1.73 2kjoA9 LEU 12 HG 0.10 0.10 0.20 -0.04 1.64 2.00 2kjoA9 LEU 12 HD13 0.02 0.01 0.04 -0.04 0.93 0.95 2kjoA9 LEU 12 HD23 0.08 -0.00 -0.05 -0.04 0.89 0.87 2kjoA9 ALA 13 H 0.05 0.88 -0.17 -0.55 8.40 8.61 2kjoA9 ALA 13 HA 0.12 0.13 0.30 -0.75 4.34 4.13 2kjoA9 ALA 13 HB3 0.09 -0.02 -0.21 -0.04 1.41 1.22 2kjoA9 HIS 14 H 0.09 1.25 -0.25 -0.55 8.41 8.96 2kjoA9 HIS 14 HA -0.01 0.02 0.37 -0.75 4.63 4.26 2kjoA9 HIS 14 HB2 -0.01 0.00 0.05 -0.04 3.26 3.26 2kjoA9 HIS 14 HB3 -0.03 0.06 -0.48 -0.04 3.20 2.71 2kjoA9 HIS 14 HD2 0.04 -0.01 -0.01 -0.04 6.97 6.95 2kjoA9 HIS 14 HE1 0.02 -0.00 -0.04 -0.04 7.75 7.69 2kjoA9 LEU 15 H 0.21 0.33 -1.38 -0.55 8.37 6.99 2kjoA9 LEU 15 HA -0.08 0.14 0.46 -0.75 4.35 4.12 2kjoA9 LEU 15 HB2 0.12 0.02 -0.02 -0.04 1.64 1.72 2kjoA9 LEU 15 HB3 0.03 -0.00 0.02 -0.04 1.64 1.64 2kjoA9 LEU 15 HG 0.26 0.04 -0.01 -0.04 1.64 1.89 2kjoA9 LEU 15 HD13 0.09 0.01 -0.00 -0.04 0.93 0.99 2kjoA9 LEU 15 HD23 -0.13 0.00 0.03 -0.04 0.89 0.76 2kjoA9 ALA 16 H 0.07 0.01 -0.54 -0.55 8.40 7.40 2kjoA9 ALA 16 HA 0.05 0.15 0.58 -0.75 4.34 4.37 2kjoA9 ALA 16 HB3 0.04 0.06 -0.00 -0.04 1.41 1.46 2kjoA9 LEU 17 H -0.04 0.12 -0.09 -0.55 8.37 7.81 2kjoA9 LEU 17 HA -0.08 0.05 0.34 -0.75 4.35 3.91 2kjoA9 LEU 17 HB2 -0.17 0.03 0.09 -0.04 1.64 1.55 2kjoA9 LEU 17 HB3 -0.15 -0.01 0.18 -0.04 1.64 1.62 2kjoA9 LEU 17 HG -1.05 -0.17 0.03 -0.04 1.64 0.41 2kjoA9 LEU 17 HD13 -0.54 -0.02 -0.23 -0.04 0.93 0.10 2kjoA9 LEU 17 HD23 -0.33 -0.01 0.07 -0.04 0.89 0.58 2kjoA9 HIS 18 H -0.27 0.16 -0.65 -0.55 8.41 7.10 2kjoA9 HIS 18 HA -0.04 0.07 0.40 -0.75 4.63 4.30 2kjoA9 HIS 18 HB2 -0.05 0.02 0.07 -0.04 3.26 3.26 2kjoA9 HIS 18 HB3 -0.05 0.03 0.02 -0.04 3.20 3.16 2kjoA9 HIS 18 HD2 -0.06 0.01 -0.00 -0.04 6.97 6.87 2kjoA9 HIS 18 HE1 -0.62 0.01 -0.04 -0.04 7.75 7.06 2kjoA9 LEU 19 H 0.12 0.20 -0.04 -0.55 8.37 8.11 2kjoA9 LEU 19 HA 0.03 0.04 0.37 -0.75 4.35 4.04 2kjoA9 LEU 19 HB2 0.03 0.01 0.13 -0.04 1.64 1.76 2kjoA9 LEU 19 HB3 0.04 0.01 0.21 -0.04 1.64 1.86 2kjoA9 LEU 19 HG 0.02 0.01 -0.01 -0.04 1.64 1.62 2kjoA9 LEU 19 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 2kjoA9 LEU 19 HD23 0.02 -0.03 -0.30 -0.04 0.89 0.54 2kjoA9 ALA 20 H 0.01 0.96 -0.47 -0.55 8.40 8.35 2kjoA9 ALA 20 HA 0.00 -0.00 0.38 -0.75 4.34 3.97 2kjoA9 ALA 20 HB3 -0.02 -0.00 -0.05 -0.04 1.41 1.31 2kjoA9 LEU 21 H -0.03 0.81 0.13 -0.55 8.37 8.73 2kjoA9 LEU 21 HA -0.01 -0.05 0.40 -0.75 4.35 3.93 2kjoA9 LEU 21 HB2 -0.03 0.16 0.28 -0.04 1.64 2.01 2kjoA9 LEU 21 HB3 -0.01 0.01 -0.02 -0.04 1.64 1.58 2kjoA9 LEU 21 HG -0.02 -0.03 0.07 -0.04 1.64 1.61 2kjoA9 LEU 21 HD13 -0.05 0.05 0.09 -0.04 0.93 0.98 2kjoA9 LEU 21 HD23 -0.04 -0.01 0.01 -0.04 0.89 0.81 2kjoA9 ALA 22 H 0.01 0.58 -0.12 -0.55 8.40 8.33 2kjoA9 ALA 22 HA 0.01 -0.01 0.34 -0.75 4.34 3.92 2kjoA9 ALA 22 HB3 0.01 -0.01 0.03 -0.04 1.41 1.40 2kjoA9 LEU 23 H 0.01 0.31 -0.39 -0.55 8.37 7.75 2kjoA9 LEU 23 HA 0.00 0.09 0.71 -0.75 4.35 4.40 2kjoA9 LEU 23 HB2 0.01 0.16 0.22 -0.04 1.64 1.99 2kjoA9 LEU 23 HB3 0.00 -0.07 -0.03 -0.04 1.64 1.50 2kjoA9 LEU 23 HG 0.01 0.00 0.03 -0.04 1.64 1.63 2kjoA9 LEU 23 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.85 2kjoA9 LEU 23 HD23 0.01 -0.04 -0.01 -0.04 0.89 0.81 2kjoA9 LYS 24 H 0.00 1.02 0.24 -0.55 8.42 9.13 2kjoA9 LYS 24 HA -0.00 -0.04 0.40 -0.75 4.32 3.93 2kjoA9 LYS 24 HB2 -0.00 -0.09 0.06 -0.04 1.87 1.79 2kjoA9 LYS 24 HB3 -0.01 -0.05 -0.02 -0.04 1.79 1.67 2kjoA9 LYS 24 HG2 -0.00 -0.00 0.01 -0.04 1.46 1.43 2kjoA9 LYS 24 HG3 -0.00 -0.08 -0.04 -0.04 1.46 1.29 2kjoA9 LYS 24 HD2 -0.01 -0.06 -0.11 -0.04 1.69 1.47 2kjoA9 LYS 24 HD3 -0.01 0.12 -0.45 -0.04 1.68 1.31 2kjoA9 LYS 24 HE2 -0.00 -0.03 -0.07 -0.04 2.99 2.85 2kjoA9 LYS 24 HE3 -0.00 -0.06 -0.12 -0.04 2.99 2.76 2kjoA9 LYS 25 H -0.00 0.61 0.02 -0.55 8.42 8.49 2kjoA9 LYS 25 HA -0.00 -0.16 0.37 -0.75 4.32 3.78 2kjoA9 LYS 25 HB2 -0.01 -0.09 0.11 -0.04 1.87 1.85 2kjoA9 LYS 25 HB3 -0.00 0.09 0.02 -0.04 1.79 1.85 2kjoA9 LYS 25 HG2 -0.00 -0.12 0.04 -0.04 1.46 1.34 2kjoA9 LYS 25 HG3 -0.00 -0.08 -0.03 -0.04 1.46 1.31 2kjoA9 LYS 25 HD2 -0.00 -0.03 -0.14 -0.04 1.69 1.48 2kjoA9 LYS 25 HD3 -0.00 0.12 -0.66 -0.04 1.68 1.09 2kjoA9 LYS 25 HE2 -0.00 -0.09 -0.04 -0.04 2.99 2.82 2kjoA9 LYS 25 HE3 -0.00 -0.03 -0.07 -0.04 2.99 2.85 2kjoA9 ALA 26 H -0.00 -0.01 0.12 -0.55 8.40 7.96 2kjoA9 ALA 26 HA -0.00 0.16 0.42 -0.75 4.34 4.17 2kjoA9 ALA 26 HB3 -0.00 0.05 -0.02 -0.04 1.41 1.40