============================================================================= 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 -0.554 -2.182 0.730 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kwnB12 GLY 9 HA2 -0.00 -0.02 0.08 -0.51 4.01 3.55 2kwnB12 GLY 9 HA3 -0.00 -0.17 0.17 -0.51 4.01 3.49 2kwnB12 LEU 10 H -0.00 0.06 0.03 -0.55 8.37 7.92 2kwnB12 LEU 10 HA -0.00 0.11 0.46 -0.75 4.35 4.16 2kwnB12 LEU 10 HB2 -0.00 -0.01 0.10 -0.04 1.64 1.69 2kwnB12 LEU 10 HB3 -0.00 -0.04 0.10 -0.04 1.64 1.65 2kwnB12 LEU 10 HG -0.00 -0.02 -0.00 -0.04 1.64 1.57 2kwnB12 LEU 10 HD13 -0.00 -0.01 -0.17 -0.04 0.93 0.71 2kwnB12 LEU 10 HD23 -0.00 0.01 0.02 -0.04 0.89 0.88 2kwnB12 GLY 11 H -0.00 0.08 -0.04 -0.55 8.43 7.92 2kwnB12 GLY 11 HA2 -0.00 0.10 0.84 -0.51 4.01 4.44 2kwnB12 GLY 11 HA3 -0.00 -0.03 0.31 -0.51 4.01 3.77 2kwnB12 LYS 12 H -0.01 0.15 -0.02 -0.55 8.42 7.99 2kwnB12 LYS 12 HA -0.01 -0.11 0.35 -0.75 4.32 3.80 2kwnB12 LYS 12 HB2 -0.00 -0.05 -0.10 -0.04 1.87 1.67 2kwnB12 LYS 12 HB3 -0.00 0.28 0.02 -0.04 1.79 2.04 2kwnB12 LYS 12 HG2 -0.01 0.07 -0.12 -0.04 1.46 1.36 2kwnB12 LYS 12 HG3 -0.01 -0.10 0.07 -0.04 1.46 1.39 2kwnB12 LYS 12 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.60 2kwnB12 LYS 12 HD3 -0.00 0.05 -0.04 -0.04 1.68 1.65 2kwnB12 LYS 12 HE2 -0.00 -0.04 0.00 -0.04 2.99 2.91 2kwnB12 LYS 12 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 2kwnB12 GLY 13 H -0.01 -0.02 0.13 -0.55 8.43 7.99 2kwnB12 GLY 13 HA2 -0.01 -0.07 0.32 -0.51 4.01 3.74 2kwnB12 GLY 13 HA3 -0.01 0.22 0.56 -0.51 4.01 4.27 2kwnB12 GLY 14 H -0.01 -0.27 0.03 -0.55 8.43 7.63 2kwnB12 GLY 14 HA2 -0.01 0.18 0.72 -0.51 4.01 4.39 2kwnB12 GLY 14 HA3 -0.01 0.24 0.20 -0.51 4.01 3.93 2kwnB12 ALA 15 H -0.02 -0.24 0.09 -0.55 8.40 7.68 2kwnB12 ALA 15 HA -0.03 -0.00 0.27 -0.75 4.34 3.83 2kwnB12 ALA 15 HB3 -0.03 0.07 -0.05 -0.04 1.41 1.36 2kwnB12 ARG 17 H -0.11 -0.01 0.09 -0.55 8.46 7.88 2kwnB12 ARG 17 HA -0.32 -0.08 0.22 -0.75 4.34 3.40 2kwnB12 ARG 17 HB2 -0.08 0.03 -0.25 -0.04 1.90 1.56 2kwnB12 ARG 17 HB3 -0.05 0.07 0.04 -0.04 1.80 1.82 2kwnB12 ARG 17 HG2 -0.01 0.06 0.01 -0.04 1.67 1.69 2kwnB12 ARG 17 HG3 -0.05 -0.12 0.14 -0.04 1.67 1.61 2kwnB12 ARG 17 HD2 0.02 0.01 0.05 -0.04 3.22 3.26 2kwnB12 ARG 17 HD3 -0.31 -0.04 0.07 -0.04 3.22 2.90 2kwnB12 HIS 18 H -0.40 0.11 0.11 -0.55 8.41 7.69 2kwnB12 HIS 18 HA 0.00 0.01 0.64 -0.75 4.63 4.52 2kwnB12 HIS 18 HB2 0.00 0.05 0.13 -0.04 3.26 3.40 2kwnB12 HIS 18 HB3 0.00 0.01 0.05 -0.04 3.20 3.22 2kwnB12 HIS 18 HD2 0.00 0.02 -0.01 -0.04 6.97 6.93 2kwnB12 HIS 18 HE1 0.00 0.02 0.03 -0.04 7.75 7.75 2kwnB12 ARG 19 H 0.06 -0.06 0.27 -0.55 8.46 8.17 2kwnB12 ARG 19 HA 0.04 0.08 0.53 -0.75 4.34 4.24 2kwnB12 ARG 19 HB2 0.01 -0.03 -0.20 -0.04 1.90 1.64 2kwnB12 ARG 19 HB3 0.01 0.16 -0.07 -0.04 1.80 1.86 2kwnB12 ARG 19 HG2 0.03 0.21 -0.04 -0.04 1.67 1.83 2kwnB12 ARG 19 HG3 0.01 -0.03 -0.07 -0.04 1.67 1.54 2kwnB12 ARG 19 HD2 0.02 -0.03 0.15 -0.04 3.22 3.32 2kwnB12 ARG 19 HD3 0.02 -0.06 0.05 -0.04 3.22 3.18 2kwnB12 LYS 20 H 0.02 -0.08 0.21 -0.55 8.42 8.02 2kwnB12 LYS 20 HA 0.01 0.01 0.37 -0.75 4.32 3.97 2kwnB12 LYS 20 HB2 0.01 -0.13 0.21 -0.04 1.87 1.93 2kwnB12 LYS 20 HB3 0.03 -0.06 0.03 -0.04 1.79 1.75 2kwnB12 LYS 20 HG2 0.02 0.17 -0.52 -0.04 1.46 1.09 2kwnB12 LYS 20 HG3 0.01 0.02 -0.08 -0.04 1.46 1.37 2kwnB12 LYS 20 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.62 2kwnB12 LYS 20 HD3 0.02 -0.05 -0.06 -0.04 1.68 1.55 2kwnB12 LYS 20 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 2kwnB12 LYS 20 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.88 2kwnB12 VAL 21 H 0.01 -0.03 0.17 -0.55 8.24 7.84 2kwnB12 VAL 21 HA 0.01 -0.06 0.34 -0.75 4.13 3.67 2kwnB12 VAL 21 HB 0.01 -0.22 0.23 -0.04 2.12 2.09 2kwnB12 VAL 21 HG13 0.01 -0.02 0.04 -0.04 0.97 0.95 2kwnB12 VAL 21 HG23 0.01 0.14 -0.19 -0.04 0.95 0.87 2kwnB12 LEU 22 H 0.00 0.02 0.15 -0.55 8.37 8.00 2kwnB12 LEU 22 HA 0.00 0.22 0.80 -0.75 4.35 4.61 2kwnB12 LEU 22 HB2 0.00 0.01 0.07 -0.04 1.64 1.68 2kwnB12 LEU 22 HB3 0.00 -0.14 0.18 -0.04 1.64 1.63 2kwnB12 LEU 22 HG 0.00 -0.06 -0.05 -0.04 1.64 1.49 2kwnB12 LEU 22 HD13 0.00 0.00 0.01 -0.04 0.93 0.90 2kwnB12 LEU 22 HD23 0.00 0.04 -0.11 -0.04 0.89 0.79 2kwnB12 ARG 23 H 0.00 0.06 0.05 -0.55 8.46 8.02 2kwnB12 ARG 23 HA 0.00 0.20 0.27 -0.75 4.34 4.05 2kwnB12 ARG 23 HB2 0.00 0.02 0.07 -0.04 1.90 1.95 2kwnB12 ARG 23 HB3 0.00 -0.02 0.09 -0.04 1.80 1.83 2kwnB12 ARG 23 HG2 0.00 -0.01 0.03 -0.04 1.67 1.65 2kwnB12 ARG 23 HG3 0.00 0.00 0.04 -0.04 1.67 1.68 2kwnB12 ARG 23 HD2 0.00 -0.01 0.01 -0.04 3.22 3.19 2kwnB12 ARG 23 HD3 0.00 0.06 0.03 -0.04 3.22 3.27