============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 9 0.900 0.031 -2.218 1.037 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kwnB2 GLY 9 HA2 -0.00 -0.08 0.26 -0.51 4.01 3.68 2kwnB2 GLY 9 HA3 -0.00 -0.01 0.19 -0.51 4.01 3.69 2kwnB2 LEU 10 H -0.00 0.15 0.07 -0.55 8.37 8.04 2kwnB2 LEU 10 HA -0.00 0.23 0.87 -0.75 4.35 4.70 2kwnB2 LEU 10 HB2 -0.00 -0.02 0.09 -0.04 1.64 1.66 2kwnB2 LEU 10 HB3 -0.00 -0.02 0.19 -0.04 1.64 1.78 2kwnB2 LEU 10 HG -0.00 0.01 -0.12 -0.04 1.64 1.49 2kwnB2 LEU 10 HD13 -0.00 -0.01 -0.00 -0.04 0.93 0.88 2kwnB2 LEU 10 HD23 -0.00 0.04 -0.07 -0.04 0.89 0.83 2kwnB2 GLY 11 H -0.00 0.16 -0.26 -0.55 8.43 7.78 2kwnB2 GLY 11 HA2 -0.00 0.05 0.22 -0.51 4.01 3.77 2kwnB2 GLY 11 HA3 -0.00 0.18 0.86 -0.51 4.01 4.54 2kwnB2 LYS 12 H -0.00 0.17 -0.02 -0.55 8.42 8.02 2kwnB2 LYS 12 HA -0.00 0.12 0.63 -0.75 4.32 4.32 2kwnB2 LYS 12 HB2 -0.00 0.06 -0.21 -0.04 1.87 1.68 2kwnB2 LYS 12 HB3 -0.00 -0.03 0.10 -0.04 1.79 1.82 2kwnB2 LYS 12 HG2 -0.00 0.04 -0.16 -0.04 1.46 1.30 2kwnB2 LYS 12 HG3 -0.00 0.03 0.04 -0.04 1.46 1.49 2kwnB2 LYS 12 HD2 -0.00 0.00 -0.02 -0.04 1.69 1.63 2kwnB2 LYS 12 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.58 2kwnB2 LYS 12 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2kwnB2 LYS 12 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.91 2kwnB2 GLY 13 H -0.00 0.13 0.03 -0.55 8.43 8.04 2kwnB2 GLY 13 HA2 -0.00 0.05 0.54 -0.51 4.01 4.08 2kwnB2 GLY 13 HA3 -0.00 0.04 0.30 -0.51 4.01 3.84 2kwnB2 GLY 14 H -0.01 0.06 0.20 -0.55 8.43 8.14 2kwnB2 GLY 14 HA2 -0.01 0.14 0.62 -0.51 4.01 4.25 2kwnB2 GLY 14 HA3 -0.01 0.06 0.27 -0.51 4.01 3.82 2kwnB2 ALA 15 H -0.01 0.14 0.16 -0.55 8.40 8.15 2kwnB2 ALA 15 HA -0.02 0.24 0.71 -0.75 4.34 4.52 2kwnB2 ALA 15 HB3 -0.02 0.04 0.01 -0.04 1.41 1.39 2kwnB2 ARG 17 H -0.09 0.10 0.07 -0.55 8.46 7.99 2kwnB2 ARG 17 HA -0.31 -0.02 0.26 -0.75 4.34 3.51 2kwnB2 ARG 17 HB2 -0.14 0.01 0.10 -0.04 1.90 1.83 2kwnB2 ARG 17 HB3 -0.11 -0.03 0.12 -0.04 1.80 1.75 2kwnB2 ARG 17 HG2 -0.09 0.01 0.01 -0.04 1.67 1.56 2kwnB2 ARG 17 HG3 -0.58 0.05 -0.11 -0.04 1.67 0.99 2kwnB2 ARG 17 HD2 -0.15 -0.00 -0.03 -0.04 3.22 3.00 2kwnB2 ARG 17 HD3 -0.39 0.01 0.00 -0.04 3.22 2.81 2kwnB2 HIS 18 H -0.08 0.14 0.07 -0.55 8.41 8.00 2kwnB2 HIS 18 HA 0.00 0.19 0.77 -0.75 4.63 4.84 2kwnB2 HIS 18 HB2 0.00 0.05 0.09 -0.04 3.26 3.37 2kwnB2 HIS 18 HB3 0.00 -0.06 0.21 -0.04 3.20 3.30 2kwnB2 HIS 18 HD2 0.00 0.07 0.06 -0.04 6.97 7.05 2kwnB2 HIS 18 HE1 0.00 0.01 -0.04 -0.04 7.75 7.67 2kwnB2 ARG 19 H 0.14 0.15 0.13 -0.55 8.46 8.34 2kwnB2 ARG 19 HA 0.04 0.01 0.36 -0.75 4.34 4.00 2kwnB2 ARG 19 HB2 0.05 -0.12 -0.17 -0.04 1.90 1.62 2kwnB2 ARG 19 HB3 0.03 0.24 0.15 -0.04 1.80 2.18 2kwnB2 ARG 19 HG2 0.02 0.11 0.04 -0.04 1.67 1.79 2kwnB2 ARG 19 HG3 0.02 -0.04 0.09 -0.04 1.67 1.71 2kwnB2 ARG 19 HD2 0.02 -0.05 -0.01 -0.04 3.22 3.14 2kwnB2 ARG 19 HD3 0.01 0.01 -0.02 -0.04 3.22 3.19 2kwnB2 LYS 20 H 0.06 -0.05 -1.01 -0.55 8.42 6.86 2kwnB2 LYS 20 HA 0.02 0.01 0.22 -0.75 4.32 3.82 2kwnB2 LYS 20 HB2 0.02 -0.12 0.17 -0.04 1.87 1.90 2kwnB2 LYS 20 HB3 0.03 -0.05 -0.03 -0.04 1.79 1.69 2kwnB2 LYS 20 HG2 0.02 0.09 -0.69 -0.04 1.46 0.84 2kwnB2 LYS 20 HG3 0.01 0.25 0.05 -0.04 1.46 1.73 2kwnB2 LYS 20 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.61 2kwnB2 LYS 20 HD3 0.01 -0.08 -0.08 -0.04 1.68 1.49 2kwnB2 LYS 20 HE2 0.00 -0.06 -0.05 -0.04 2.99 2.84 2kwnB2 LYS 20 HE3 0.01 0.15 -0.02 -0.04 2.99 3.08 2kwnB2 VAL 21 H 0.01 0.03 0.16 -0.55 8.24 7.89 2kwnB2 VAL 21 HA 0.01 0.14 0.72 -0.75 4.13 4.24 2kwnB2 VAL 21 HB 0.01 -0.16 0.16 -0.04 2.12 2.08 2kwnB2 VAL 21 HG13 0.01 0.01 0.01 -0.04 0.97 0.95 2kwnB2 VAL 21 HG23 0.01 0.02 -0.07 -0.04 0.95 0.87 2kwnB2 LEU 22 H 0.01 -0.27 0.23 -0.55 8.37 7.79 2kwnB2 LEU 22 HA 0.00 0.12 0.46 -0.75 4.35 4.18 2kwnB2 LEU 22 HB2 0.00 -0.02 0.09 -0.04 1.64 1.67 2kwnB2 LEU 22 HB3 0.01 0.21 0.01 -0.04 1.64 1.83 2kwnB2 LEU 22 HG 0.01 -0.07 -0.20 -0.04 1.64 1.34 2kwnB2 LEU 22 HD13 0.00 -0.01 -0.20 -0.04 0.93 0.69 2kwnB2 LEU 22 HD23 0.01 0.03 -0.07 -0.04 0.89 0.81 2kwnB2 ARG 23 H 0.00 -0.26 0.15 -0.55 8.46 7.80 2kwnB2 ARG 23 HA 0.00 0.27 0.65 -0.75 4.34 4.51 2kwnB2 ARG 23 HB2 0.00 0.05 0.08 -0.04 1.90 2.00 2kwnB2 ARG 23 HB3 0.00 0.05 0.02 -0.04 1.80 1.83 2kwnB2 ARG 23 HG2 0.00 -0.14 0.14 -0.04 1.67 1.64 2kwnB2 ARG 23 HG3 0.00 0.03 0.09 -0.04 1.67 1.75 2kwnB2 ARG 23 HD2 0.00 0.02 0.03 -0.04 3.22 3.23 2kwnB2 ARG 23 HD3 0.00 0.03 0.03 -0.04 3.22 3.24