============================================================================= 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 -0.178 -2.338 0.940 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kwnB9 GLY 9 HA2 -0.00 -0.04 0.19 -0.51 4.01 3.65 2kwnB9 GLY 9 HA3 -0.00 -0.08 0.16 -0.51 4.01 3.58 2kwnB9 LEU 10 H -0.00 0.02 0.08 -0.55 8.37 7.92 2kwnB9 LEU 10 HA -0.00 -0.00 0.33 -0.75 4.35 3.92 2kwnB9 LEU 10 HB2 -0.00 0.24 -0.12 -0.04 1.64 1.72 2kwnB9 LEU 10 HB3 -0.00 -0.12 0.11 -0.04 1.64 1.59 2kwnB9 LEU 10 HG -0.00 -0.03 -0.17 -0.04 1.64 1.39 2kwnB9 LEU 10 HD13 -0.00 0.01 -0.08 -0.04 0.93 0.81 2kwnB9 LEU 10 HD23 -0.00 0.00 0.02 -0.04 0.89 0.87 2kwnB9 GLY 11 H -0.00 0.12 0.06 -0.55 8.43 8.07 2kwnB9 GLY 11 HA2 -0.00 0.23 0.89 -0.51 4.01 4.62 2kwnB9 GLY 11 HA3 -0.00 -0.02 0.38 -0.51 4.01 3.86 2kwnB9 LYS 12 H -0.00 0.18 -0.18 -0.55 8.42 7.86 2kwnB9 LYS 12 HA -0.00 -0.03 0.36 -0.75 4.32 3.90 2kwnB9 LYS 12 HB2 -0.00 -0.04 -0.13 -0.04 1.87 1.66 2kwnB9 LYS 12 HB3 -0.00 0.25 0.11 -0.04 1.79 2.11 2kwnB9 LYS 12 HG2 -0.00 0.23 0.06 -0.04 1.46 1.70 2kwnB9 LYS 12 HG3 -0.00 -0.10 0.11 -0.04 1.46 1.42 2kwnB9 LYS 12 HD2 -0.00 -0.04 -0.00 -0.04 1.69 1.61 2kwnB9 LYS 12 HD3 -0.00 0.04 0.01 -0.04 1.68 1.68 2kwnB9 LYS 12 HE2 -0.00 0.06 0.01 -0.04 2.99 3.02 2kwnB9 LYS 12 HE3 -0.00 -0.05 0.02 -0.04 2.99 2.91 2kwnB9 GLY 13 H -0.00 0.06 0.12 -0.55 8.43 8.06 2kwnB9 GLY 13 HA2 -0.00 0.08 0.50 -0.51 4.01 4.07 2kwnB9 GLY 13 HA3 -0.00 -0.01 0.30 -0.51 4.01 3.78 2kwnB9 GLY 14 H -0.01 -0.00 0.09 -0.55 8.43 7.96 2kwnB9 GLY 14 HA2 -0.01 0.30 0.95 -0.51 4.01 4.74 2kwnB9 GLY 14 HA3 -0.01 -0.04 0.35 -0.51 4.01 3.80 2kwnB9 ALA 15 H -0.01 0.06 0.11 -0.55 8.40 8.00 2kwnB9 ALA 15 HA -0.03 0.05 0.27 -0.75 4.34 3.88 2kwnB9 ALA 15 HB3 -0.02 0.07 -0.07 -0.04 1.41 1.35 2kwnB9 ARG 17 H -0.07 0.07 0.06 -0.55 8.46 7.97 2kwnB9 ARG 17 HA -0.28 -0.07 0.29 -0.75 4.34 3.52 2kwnB9 ARG 17 HB2 -0.11 -0.03 -0.00 -0.04 1.90 1.71 2kwnB9 ARG 17 HB3 -0.08 0.02 -0.01 -0.04 1.80 1.69 2kwnB9 ARG 17 HG2 -0.01 -0.00 -0.03 -0.04 1.67 1.59 2kwnB9 ARG 17 HG3 -0.35 0.04 -0.19 -0.04 1.67 1.13 2kwnB9 ARG 17 HD2 -0.00 -0.01 -0.04 -0.04 3.22 3.12 2kwnB9 ARG 17 HD3 -0.35 0.01 -0.03 -0.04 3.22 2.81 2kwnB9 HIS 18 H -0.05 0.11 0.03 -0.55 8.41 7.95 2kwnB9 HIS 18 HA 0.00 0.19 0.67 -0.75 4.63 4.74 2kwnB9 HIS 18 HB2 0.00 0.00 0.12 -0.04 3.26 3.34 2kwnB9 HIS 18 HB3 0.00 -0.06 0.19 -0.04 3.20 3.28 2kwnB9 HIS 18 HD2 0.00 0.02 0.08 -0.04 6.97 7.02 2kwnB9 HIS 18 HE1 0.00 -0.01 -0.05 -0.04 7.75 7.65 2kwnB9 ARG 19 H 0.15 0.07 0.12 -0.55 8.46 8.25 2kwnB9 ARG 19 HA 0.04 -0.04 0.43 -0.75 4.34 4.01 2kwnB9 ARG 19 HB2 0.05 -0.10 0.01 -0.04 1.90 1.82 2kwnB9 ARG 19 HB3 0.03 0.15 0.13 -0.04 1.80 2.07 2kwnB9 ARG 19 HG2 0.02 0.16 0.02 -0.04 1.67 1.82 2kwnB9 ARG 19 HG3 0.02 -0.06 0.07 -0.04 1.67 1.66 2kwnB9 ARG 19 HD2 0.02 -0.05 0.02 -0.04 3.22 3.16 2kwnB9 ARG 19 HD3 0.01 0.04 0.03 -0.04 3.22 3.27 2kwnB9 LYS 20 H 0.03 -0.05 0.01 -0.55 8.42 7.87 2kwnB9 LYS 20 HA 0.02 0.15 0.29 -0.75 4.32 4.02 2kwnB9 LYS 20 HB2 0.02 -0.02 0.07 -0.04 1.87 1.90 2kwnB9 LYS 20 HB3 0.02 -0.01 0.06 -0.04 1.79 1.83 2kwnB9 LYS 20 HG2 0.01 -0.08 0.02 -0.04 1.46 1.38 2kwnB9 LYS 20 HG3 0.01 0.01 -0.26 -0.04 1.46 1.18 2kwnB9 LYS 20 HD2 0.01 0.02 -0.04 -0.04 1.69 1.64 2kwnB9 LYS 20 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 2kwnB9 LYS 20 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 2kwnB9 LYS 20 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 2kwnB9 VAL 21 H 0.01 0.20 0.13 -0.55 8.24 8.03 2kwnB9 VAL 21 HA 0.01 0.04 0.52 -0.75 4.13 3.95 2kwnB9 VAL 21 HB 0.01 0.26 -0.08 -0.04 2.12 2.27 2kwnB9 VAL 21 HG13 0.01 -0.01 -0.01 -0.04 0.97 0.92 2kwnB9 VAL 21 HG23 0.00 -0.12 0.00 -0.04 0.95 0.79 2kwnB9 LEU 22 H 0.00 0.21 0.08 -0.55 8.37 8.11 2kwnB9 LEU 22 HA 0.00 0.21 0.79 -0.75 4.35 4.60 2kwnB9 LEU 22 HB2 0.00 0.02 0.09 -0.04 1.64 1.71 2kwnB9 LEU 22 HB3 0.00 0.03 0.19 -0.04 1.64 1.82 2kwnB9 LEU 22 HG 0.00 0.02 -0.12 -0.04 1.64 1.51 2kwnB9 LEU 22 HD13 0.00 -0.03 -0.05 -0.04 0.93 0.81 2kwnB9 LEU 22 HD23 0.00 0.01 0.00 -0.04 0.89 0.86 2kwnB9 ARG 23 H 0.00 0.10 -0.51 -0.55 8.46 7.51 2kwnB9 ARG 23 HA 0.00 0.17 0.31 -0.75 4.34 4.07 2kwnB9 ARG 23 HB2 0.00 0.08 -0.34 -0.04 1.90 1.61 2kwnB9 ARG 23 HB3 0.00 -0.01 -0.04 -0.04 1.80 1.71 2kwnB9 ARG 23 HG2 0.00 -0.02 0.00 -0.04 1.67 1.62 2kwnB9 ARG 23 HG3 0.00 0.00 0.04 -0.04 1.67 1.67 2kwnB9 ARG 23 HD2 0.00 0.02 0.10 -0.04 3.22 3.30 2kwnB9 ARG 23 HD3 0.00 0.03 0.07 -0.04 3.22 3.28