============================================================================= 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 -0.107 -2.263 1.154 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kwnB4 GLY 9 HA2 -0.00 -0.08 0.16 -0.51 4.01 3.57 2kwnB4 GLY 9 HA3 -0.00 -0.03 0.12 -0.51 4.01 3.59 2kwnB4 LEU 10 H -0.00 0.26 0.08 -0.55 8.37 8.16 2kwnB4 LEU 10 HA -0.00 0.10 0.79 -0.75 4.35 4.48 2kwnB4 LEU 10 HB2 -0.00 -0.01 0.06 -0.04 1.64 1.65 2kwnB4 LEU 10 HB3 -0.00 0.02 0.21 -0.04 1.64 1.83 2kwnB4 LEU 10 HG -0.00 0.02 -0.19 -0.04 1.64 1.43 2kwnB4 LEU 10 HD13 -0.00 -0.01 -0.00 -0.04 0.93 0.88 2kwnB4 LEU 10 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.85 2kwnB4 GLY 11 H -0.00 0.24 0.00 -0.55 8.43 8.12 2kwnB4 GLY 11 HA2 -0.00 0.02 0.35 -0.51 4.01 3.86 2kwnB4 GLY 11 HA3 -0.00 0.19 0.73 -0.51 4.01 4.42 2kwnB4 LYS 12 H -0.00 0.04 -0.09 -0.55 8.42 7.81 2kwnB4 LYS 12 HA -0.00 0.18 0.77 -0.75 4.32 4.51 2kwnB4 LYS 12 HB2 -0.00 -0.03 -0.01 -0.04 1.87 1.79 2kwnB4 LYS 12 HB3 -0.00 0.04 -0.20 -0.04 1.79 1.59 2kwnB4 LYS 12 HG2 -0.00 0.05 -0.41 -0.04 1.46 1.05 2kwnB4 LYS 12 HG3 -0.00 -0.01 -0.18 -0.04 1.46 1.23 2kwnB4 LYS 12 HD2 -0.00 -0.02 -0.14 -0.04 1.69 1.49 2kwnB4 LYS 12 HD3 -0.00 -0.14 -0.07 -0.04 1.68 1.43 2kwnB4 LYS 12 HE2 -0.00 0.22 -0.12 -0.04 2.99 3.04 2kwnB4 LYS 12 HE3 -0.00 -0.04 -0.09 -0.04 2.99 2.82 2kwnB4 GLY 13 H -0.00 -0.02 -0.02 -0.55 8.43 7.84 2kwnB4 GLY 13 HA2 -0.00 0.12 0.28 -0.51 4.01 3.90 2kwnB4 GLY 13 HA3 -0.01 0.10 0.93 -0.51 4.01 4.53 2kwnB4 GLY 14 H -0.01 0.08 0.08 -0.55 8.43 8.03 2kwnB4 GLY 14 HA2 -0.01 0.22 0.65 -0.51 4.01 4.36 2kwnB4 GLY 14 HA3 -0.01 -0.07 0.37 -0.51 4.01 3.79 2kwnB4 ALA 15 H -0.02 0.04 0.05 -0.55 8.40 7.93 2kwnB4 ALA 15 HA -0.02 0.01 0.25 -0.75 4.34 3.82 2kwnB4 ALA 15 HB3 -0.01 0.08 -0.13 -0.04 1.41 1.31 2kwnB4 ARG 17 H -0.11 0.07 0.04 -0.55 8.46 7.91 2kwnB4 ARG 17 HA -0.33 -0.04 0.24 -0.75 4.34 3.46 2kwnB4 ARG 17 HB2 -0.08 -0.01 0.01 -0.04 1.90 1.78 2kwnB4 ARG 17 HB3 -0.06 0.01 0.03 -0.04 1.80 1.73 2kwnB4 ARG 17 HG2 0.05 0.02 -0.03 -0.04 1.67 1.67 2kwnB4 ARG 17 HG3 -0.01 0.03 -0.12 -0.04 1.67 1.52 2kwnB4 ARG 17 HD2 0.18 -0.00 -0.05 -0.04 3.22 3.31 2kwnB4 ARG 17 HD3 -0.24 0.01 -0.05 -0.04 3.22 2.89 2kwnB4 HIS 18 H -0.04 0.17 0.05 -0.55 8.41 8.04 2kwnB4 HIS 18 HA 0.00 0.17 0.67 -0.75 4.63 4.72 2kwnB4 HIS 18 HB2 0.00 0.03 0.09 -0.04 3.26 3.35 2kwnB4 HIS 18 HB3 0.00 -0.04 0.20 -0.04 3.20 3.32 2kwnB4 HIS 18 HD2 0.00 -0.01 0.06 -0.04 6.97 6.98 2kwnB4 HIS 18 HE1 0.00 -0.01 -0.06 -0.04 7.75 7.64 2kwnB4 ARG 19 H 0.15 0.15 0.12 -0.55 8.46 8.32 2kwnB4 ARG 19 HA 0.04 -0.01 0.32 -0.75 4.34 3.95 2kwnB4 ARG 19 HB2 0.05 -0.12 -0.17 -0.04 1.90 1.62 2kwnB4 ARG 19 HB3 0.03 0.27 0.07 -0.04 1.80 2.13 2kwnB4 ARG 19 HG2 0.02 0.10 0.05 -0.04 1.67 1.79 2kwnB4 ARG 19 HG3 0.02 -0.06 0.07 -0.04 1.67 1.66 2kwnB4 ARG 19 HD2 0.02 -0.05 -0.02 -0.04 3.22 3.13 2kwnB4 ARG 19 HD3 0.02 0.06 -0.02 -0.04 3.22 3.23 2kwnB4 LYS 20 H 0.06 -0.12 -1.18 -0.55 8.42 6.63 2kwnB4 LYS 20 HA 0.02 0.02 0.19 -0.75 4.32 3.79 2kwnB4 LYS 20 HB2 0.02 -0.09 0.15 -0.04 1.87 1.90 2kwnB4 LYS 20 HB3 0.03 -0.06 -0.05 -0.04 1.79 1.67 2kwnB4 LYS 20 HG2 0.02 0.19 -0.80 -0.04 1.46 0.83 2kwnB4 LYS 20 HG3 0.01 0.12 -0.01 -0.04 1.46 1.54 2kwnB4 LYS 20 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 2kwnB4 LYS 20 HD3 0.02 -0.09 -0.13 -0.04 1.68 1.44 2kwnB4 LYS 20 HE2 0.01 -0.06 -0.07 -0.04 2.99 2.83 2kwnB4 LYS 20 HE3 0.01 0.08 -0.12 -0.04 2.99 2.91 2kwnB4 VAL 21 H 0.01 0.01 0.14 -0.55 8.24 7.85 2kwnB4 VAL 21 HA 0.01 0.00 0.53 -0.75 4.13 3.92 2kwnB4 VAL 21 HB 0.01 0.05 0.10 -0.04 2.12 2.23 2kwnB4 VAL 21 HG13 0.00 0.04 0.04 -0.04 0.97 1.02 2kwnB4 VAL 21 HG23 0.01 -0.02 0.07 -0.04 0.95 0.96 2kwnB4 LEU 22 H 0.01 0.02 0.19 -0.55 8.37 8.04 2kwnB4 LEU 22 HA 0.01 0.10 0.40 -0.75 4.35 4.10 2kwnB4 LEU 22 HB2 0.00 -0.07 0.09 -0.04 1.64 1.62 2kwnB4 LEU 22 HB3 0.01 0.05 0.14 -0.04 1.64 1.79 2kwnB4 LEU 22 HG 0.00 -0.04 0.14 -0.04 1.64 1.71 2kwnB4 LEU 22 HD13 0.00 0.00 -0.15 -0.04 0.93 0.75 2kwnB4 LEU 22 HD23 0.00 0.00 0.03 -0.04 0.89 0.88 2kwnB4 ARG 23 H 0.00 0.07 0.08 -0.55 8.46 8.06 2kwnB4 ARG 23 HA 0.00 0.02 0.21 -0.75 4.34 3.81 2kwnB4 ARG 23 HB2 0.00 -0.05 -0.12 -0.04 1.90 1.69 2kwnB4 ARG 23 HB3 0.00 0.23 -0.06 -0.04 1.80 1.93 2kwnB4 ARG 23 HG2 0.00 -0.01 0.01 -0.04 1.67 1.63 2kwnB4 ARG 23 HG3 0.00 0.02 0.06 -0.04 1.67 1.71 2kwnB4 ARG 23 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 2kwnB4 ARG 23 HD3 0.00 -0.00 0.05 -0.04 3.22 3.23