============================================================================= 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 -2.828 5.276 -10.997 -99.200 -91.000 HIS 11 0.900 1.116 5.346 -9.473 -99.200 -91.000 HIS 14 0.900 -0.274 1.180 1.283 -99.200 -91.000 HIS 18 0.900 6.266 -2.521 2.408 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kjoA12 LYS 1 HA -0.00 -0.10 0.18 -0.75 4.32 3.64 2kjoA12 LYS 1 HB2 -0.00 -0.02 -0.08 -0.04 1.87 1.72 2kjoA12 LYS 1 HB3 -0.00 0.02 0.03 -0.04 1.79 1.79 2kjoA12 LYS 1 HG2 0.00 0.02 0.02 -0.04 1.46 1.46 2kjoA12 LYS 1 HG3 0.00 0.01 0.08 -0.04 1.46 1.51 2kjoA12 LYS 1 HD2 -0.00 -0.04 -0.10 -0.04 1.69 1.50 2kjoA12 LYS 1 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.64 2kjoA12 LYS 1 HE2 -0.00 -0.04 0.03 -0.04 2.99 2.93 2kjoA12 LYS 1 HE3 -0.00 0.02 0.00 -0.04 2.99 2.97 2kjoA12 LYS 2 H -0.00 0.10 0.04 -0.55 8.42 8.00 2kjoA12 LYS 2 HA -0.01 -0.02 0.36 -0.75 4.32 3.90 2kjoA12 LYS 2 HB2 -0.01 0.11 -0.02 -0.04 1.87 1.90 2kjoA12 LYS 2 HB3 -0.02 0.01 0.08 -0.04 1.79 1.82 2kjoA12 LYS 2 HG2 -0.01 0.02 0.01 -0.04 1.46 1.44 2kjoA12 LYS 2 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.40 2kjoA12 LYS 2 HD2 -0.01 0.01 -0.08 -0.04 1.69 1.58 2kjoA12 LYS 2 HD3 -0.01 0.07 -0.21 -0.04 1.68 1.50 2kjoA12 LYS 2 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 2kjoA12 LYS 2 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 2kjoA12 ALA 3 H -0.01 0.18 0.27 -0.55 8.40 8.29 2kjoA12 ALA 3 HA -0.02 -0.11 0.32 -0.75 4.34 3.78 2kjoA12 ALA 3 HB3 -0.01 0.03 0.18 -0.04 1.41 1.57 2kjoA12 LEU 4 H -0.00 0.03 0.29 -0.55 8.37 8.14 2kjoA12 LEU 4 HA 0.02 0.19 0.63 -0.75 4.35 4.43 2kjoA12 LEU 4 HB2 0.01 0.09 -0.15 -0.04 1.64 1.55 2kjoA12 LEU 4 HB3 0.01 -0.05 0.11 -0.04 1.64 1.66 2kjoA12 LEU 4 HG 0.01 0.19 0.16 -0.04 1.64 1.96 2kjoA12 LEU 4 HD13 0.01 0.01 -0.27 -0.04 0.93 0.64 2kjoA12 LEU 4 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 2kjoA12 LEU 5 H 0.01 0.29 0.17 -0.55 8.37 8.29 2kjoA12 LEU 5 HA 0.02 0.12 0.45 -0.75 4.35 4.19 2kjoA12 LEU 5 HB2 0.01 -0.01 0.23 -0.04 1.64 1.83 2kjoA12 LEU 5 HB3 0.01 0.06 0.03 -0.04 1.64 1.71 2kjoA12 LEU 5 HG 0.02 0.03 0.07 -0.04 1.64 1.71 2kjoA12 LEU 5 HD13 0.01 0.01 0.04 -0.04 0.93 0.95 2kjoA12 LEU 5 HD23 0.01 0.02 0.04 -0.04 0.89 0.92 2kjoA12 ALA 6 H 0.00 0.19 0.04 -0.55 8.40 8.09 2kjoA12 ALA 6 HA 0.00 0.10 0.34 -0.75 4.34 4.02 2kjoA12 ALA 6 HB3 -0.01 0.04 0.02 -0.04 1.41 1.42 2kjoA12 LEU 7 H -0.00 -0.10 -0.82 -0.55 8.37 6.90 2kjoA12 LEU 7 HA -0.04 0.08 0.35 -0.75 4.35 3.98 2kjoA12 LEU 7 HB2 -0.01 -0.13 -0.13 -0.04 1.64 1.33 2kjoA12 LEU 7 HB3 0.02 0.27 0.01 -0.04 1.64 1.90 2kjoA12 LEU 7 HG 0.08 0.01 -0.40 -0.04 1.64 1.29 2kjoA12 LEU 7 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 2kjoA12 LEU 7 HD23 0.08 0.02 -0.09 -0.04 0.89 0.87 2kjoA12 ALA 8 H 0.03 0.64 0.04 -0.55 8.40 8.57 2kjoA12 ALA 8 HA 0.21 0.01 0.36 -0.75 4.34 4.17 2kjoA12 ALA 8 HB3 0.07 0.01 0.13 -0.04 1.41 1.58 2kjoA12 LEU 9 H 0.02 0.66 -0.09 -0.55 8.37 8.41 2kjoA12 LEU 9 HA 0.00 -0.01 0.34 -0.75 4.35 3.93 2kjoA12 LEU 9 HB2 0.01 -0.00 0.03 -0.04 1.64 1.64 2kjoA12 LEU 9 HB3 0.00 0.04 0.08 -0.04 1.64 1.72 2kjoA12 LEU 9 HG -0.01 -0.03 -0.03 -0.04 1.64 1.53 2kjoA12 LEU 9 HD13 -0.01 0.01 -0.26 -0.04 0.93 0.63 2kjoA12 LEU 9 HD23 -0.05 -0.01 0.06 -0.04 0.89 0.84 2kjoA12 HIS 10 H -0.00 0.64 -0.29 -0.55 8.41 8.21 2kjoA12 HIS 10 HA -0.08 -0.05 0.35 -0.75 4.63 4.09 2kjoA12 HIS 10 HB2 -0.12 -0.12 0.11 -0.04 3.26 3.10 2kjoA12 HIS 10 HB3 -0.24 0.17 0.31 -0.04 3.20 3.40 2kjoA12 HIS 10 HD2 -0.92 0.04 -0.01 -0.04 6.97 6.04 2kjoA12 HIS 10 HE1 0.03 -0.03 -0.04 -0.04 7.75 7.66 2kjoA12 HIS 11 H -0.41 0.43 -0.51 -0.55 8.41 7.38 2kjoA12 HIS 11 HA -0.55 0.05 0.50 -0.75 4.63 3.88 2kjoA12 HIS 11 HB2 -0.08 0.18 0.13 -0.04 3.26 3.45 2kjoA12 HIS 11 HB3 -0.11 -0.14 0.12 -0.04 3.20 3.02 2kjoA12 HIS 11 HD2 0.02 -0.08 0.03 -0.04 6.97 6.89 2kjoA12 HIS 11 HE1 0.24 -0.02 -0.03 -0.04 7.75 7.89 2kjoA12 LEU 12 H -0.05 0.56 -0.18 -0.55 8.37 8.15 2kjoA12 LEU 12 HA -0.08 0.02 0.37 -0.75 4.35 3.91 2kjoA12 LEU 12 HB2 -0.06 0.03 -0.09 -0.04 1.64 1.48 2kjoA12 LEU 12 HB3 -0.04 0.25 0.14 -0.04 1.64 1.95 2kjoA12 LEU 12 HG -0.04 0.02 -0.17 -0.04 1.64 1.41 2kjoA12 LEU 12 HD13 -0.12 -0.02 0.06 -0.04 0.93 0.80 2kjoA12 LEU 12 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.80 2kjoA12 ALA 13 H 0.03 0.47 -1.55 -0.55 8.40 6.80 2kjoA12 ALA 13 HA 0.04 0.07 0.34 -0.75 4.34 4.04 2kjoA12 ALA 13 HB3 0.07 -0.01 0.06 -0.04 1.41 1.48 2kjoA12 HIS 14 H 0.19 0.10 0.05 -0.55 8.41 8.20 2kjoA12 HIS 14 HA 0.06 -0.02 0.40 -0.75 4.63 4.32 2kjoA12 HIS 14 HB2 0.04 0.45 -0.21 -0.04 3.26 3.50 2kjoA12 HIS 14 HB3 0.08 -0.03 0.10 -0.04 3.20 3.31 2kjoA12 HIS 14 HD2 0.03 -0.08 -0.02 -0.04 6.97 6.86 2kjoA12 HIS 14 HE1 0.02 -0.01 0.01 -0.04 7.75 7.74 2kjoA12 LEU 15 H 0.14 0.41 -1.44 -0.55 8.37 6.94 2kjoA12 LEU 15 HA 0.14 0.15 0.53 -0.75 4.35 4.42 2kjoA12 LEU 15 HB2 0.02 0.09 0.08 -0.04 1.64 1.78 2kjoA12 LEU 15 HB3 0.05 0.03 0.04 -0.04 1.64 1.72 2kjoA12 LEU 15 HG 0.04 -0.07 -0.39 -0.04 1.64 1.18 2kjoA12 LEU 15 HD13 -0.03 -0.00 0.07 -0.04 0.93 0.93 2kjoA12 LEU 15 HD23 0.00 0.02 -0.02 -0.04 0.89 0.85 2kjoA12 ALA 16 H 0.10 0.01 -0.26 -0.55 8.40 7.69 2kjoA12 ALA 16 HA 0.04 0.13 0.33 -0.75 4.34 4.09 2kjoA12 ALA 16 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 2kjoA12 LEU 17 H 0.01 0.07 -0.25 -0.55 8.37 7.66 2kjoA12 LEU 17 HA -0.09 0.05 0.29 -0.75 4.35 3.86 2kjoA12 LEU 17 HB2 -0.17 0.01 0.08 -0.04 1.64 1.52 2kjoA12 LEU 17 HB3 -0.22 0.14 0.04 -0.04 1.64 1.56 2kjoA12 LEU 17 HG -0.77 0.06 -0.47 -0.04 1.64 0.42 2kjoA12 LEU 17 HD13 -0.19 -0.01 -0.03 -0.04 0.93 0.67 2kjoA12 LEU 17 HD23 -0.42 0.03 -0.00 -0.04 0.89 0.45 2kjoA12 HIS 18 H 0.04 0.17 -0.68 -0.55 8.41 7.39 2kjoA12 HIS 18 HA -0.02 0.05 0.53 -0.75 4.63 4.44 2kjoA12 HIS 18 HB2 -0.01 0.11 0.16 -0.04 3.26 3.49 2kjoA12 HIS 18 HB3 -0.01 -0.01 0.05 -0.04 3.20 3.19 2kjoA12 HIS 18 HD2 -0.02 0.00 0.01 -0.04 6.97 6.92 2kjoA12 HIS 18 HE1 -0.05 0.03 0.06 -0.04 7.75 7.75 2kjoA12 LEU 19 H 0.14 0.68 0.20 -0.55 8.37 8.85 2kjoA12 LEU 19 HA 0.04 0.02 0.36 -0.75 4.35 4.02 2kjoA12 LEU 19 HB2 0.03 -0.01 0.08 -0.04 1.64 1.69 2kjoA12 LEU 19 HB3 0.04 -0.04 0.15 -0.04 1.64 1.76 2kjoA12 LEU 19 HG 0.01 0.04 -0.44 -0.04 1.64 1.21 2kjoA12 LEU 19 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 2kjoA12 LEU 19 HD23 0.00 -0.03 -0.06 -0.04 0.89 0.77 2kjoA12 ALA 20 H 0.02 1.05 -0.49 -0.55 8.40 8.43 2kjoA12 ALA 20 HA -0.00 0.06 0.46 -0.75 4.34 4.10 2kjoA12 ALA 20 HB3 -0.02 0.01 -0.08 -0.04 1.41 1.28 2kjoA12 LEU 21 H -0.03 0.61 0.09 -0.55 8.37 8.49 2kjoA12 LEU 21 HA -0.02 -0.01 0.44 -0.75 4.35 4.00 2kjoA12 LEU 21 HB2 -0.06 0.06 0.23 -0.04 1.64 1.84 2kjoA12 LEU 21 HB3 -0.02 0.02 0.24 -0.04 1.64 1.83 2kjoA12 LEU 21 HG -0.01 -0.01 -0.09 -0.04 1.64 1.49 2kjoA12 LEU 21 HD13 -0.03 -0.01 0.04 -0.04 0.93 0.90 2kjoA12 LEU 21 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 2kjoA12 ALA 22 H 0.02 1.15 -0.02 -0.55 8.40 9.00 2kjoA12 ALA 22 HA 0.01 -0.03 0.34 -0.75 4.34 3.91 2kjoA12 ALA 22 HB3 0.03 -0.02 0.00 -0.04 1.41 1.38 2kjoA12 LEU 23 H 0.01 0.21 -0.66 -0.55 8.37 7.38 2kjoA12 LEU 23 HA 0.00 0.04 0.57 -0.75 4.35 4.21 2kjoA12 LEU 23 HB2 0.00 0.12 0.32 -0.04 1.64 2.05 2kjoA12 LEU 23 HB3 -0.00 -0.08 -0.02 -0.04 1.64 1.50 2kjoA12 LEU 23 HG 0.00 -0.01 0.03 -0.04 1.64 1.62 2kjoA12 LEU 23 HD13 0.00 -0.03 -0.01 -0.04 0.93 0.85 2kjoA12 LEU 23 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 2kjoA12 LYS 24 H -0.00 0.94 0.18 -0.55 8.42 8.98 2kjoA12 LYS 24 HA -0.00 -0.03 0.37 -0.75 4.32 3.90 2kjoA12 LYS 24 HB2 -0.01 -0.07 0.05 -0.04 1.87 1.80 2kjoA12 LYS 24 HB3 -0.01 -0.04 0.11 -0.04 1.79 1.81 2kjoA12 LYS 24 HG2 -0.01 0.01 -0.02 -0.04 1.46 1.40 2kjoA12 LYS 24 HG3 -0.01 -0.09 -0.04 -0.04 1.46 1.28 2kjoA12 LYS 24 HD2 -0.01 -0.10 -0.09 -0.04 1.69 1.46 2kjoA12 LYS 24 HD3 -0.01 0.14 -0.45 -0.04 1.68 1.32 2kjoA12 LYS 24 HE2 -0.01 -0.08 -0.06 -0.04 2.99 2.80 2kjoA12 LYS 24 HE3 -0.01 -0.04 -0.07 -0.04 2.99 2.84 2kjoA12 LYS 25 H -0.00 0.92 0.01 -0.55 8.42 8.79 2kjoA12 LYS 25 HA -0.00 -0.12 0.32 -0.75 4.32 3.76 2kjoA12 LYS 25 HB2 -0.00 -0.10 -0.01 -0.04 1.87 1.72 2kjoA12 LYS 25 HB3 -0.00 -0.06 0.05 -0.04 1.79 1.74 2kjoA12 LYS 25 HG2 0.00 -0.08 0.10 -0.04 1.46 1.44 2kjoA12 LYS 25 HG3 0.00 0.09 -0.29 -0.04 1.46 1.22 2kjoA12 LYS 25 HD2 0.00 -0.06 0.02 -0.04 1.69 1.61 2kjoA12 LYS 25 HD3 0.00 -0.13 0.01 -0.04 1.68 1.52 2kjoA12 LYS 25 HE2 0.00 -0.17 0.04 -0.04 2.99 2.83 2kjoA12 LYS 25 HE3 0.01 -0.11 0.11 -0.04 2.99 2.95 2kjoA12 ALA 26 H -0.00 0.34 -0.21 -0.55 8.40 7.98 2kjoA12 ALA 26 HA -0.00 0.19 0.40 -0.75 4.34 4.17 2kjoA12 ALA 26 HB3 -0.00 -0.02 -0.08 -0.04 1.41 1.27