============================================================================= 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 -0.176 -2.586 1.788 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kwnB3 GLY 9 HA2 -0.00 -0.09 0.11 -0.51 4.01 3.52 2kwnB3 GLY 9 HA3 -0.00 0.01 0.18 -0.51 4.01 3.68 2kwnB3 LEU 10 H -0.00 0.07 0.06 -0.55 8.37 7.95 2kwnB3 LEU 10 HA -0.00 0.14 0.57 -0.75 4.35 4.31 2kwnB3 LEU 10 HB2 -0.00 -0.16 0.15 -0.04 1.64 1.59 2kwnB3 LEU 10 HB3 -0.00 0.07 -0.03 -0.04 1.64 1.64 2kwnB3 LEU 10 HG -0.00 0.04 0.00 -0.04 1.64 1.64 2kwnB3 LEU 10 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 2kwnB3 LEU 10 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 2kwnB3 GLY 11 H -0.00 -0.02 0.01 -0.55 8.43 7.87 2kwnB3 GLY 11 HA2 -0.01 -0.12 0.35 -0.51 4.01 3.73 2kwnB3 GLY 11 HA3 -0.01 0.18 0.34 -0.51 4.01 4.01 2kwnB3 LYS 12 H -0.01 0.03 0.08 -0.55 8.42 7.97 2kwnB3 LYS 12 HA -0.00 0.18 0.47 -0.75 4.32 4.21 2kwnB3 LYS 12 HB2 -0.01 -0.22 0.16 -0.04 1.87 1.76 2kwnB3 LYS 12 HB3 -0.01 0.06 0.01 -0.04 1.79 1.81 2kwnB3 LYS 12 HG2 -0.01 -0.06 0.06 -0.04 1.46 1.42 2kwnB3 LYS 12 HG3 -0.00 0.02 0.03 -0.04 1.46 1.47 2kwnB3 LYS 12 HD2 -0.00 0.07 -0.07 -0.04 1.69 1.64 2kwnB3 LYS 12 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.61 2kwnB3 LYS 12 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.96 2kwnB3 LYS 12 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 2kwnB3 GLY 13 H -0.01 -0.03 -0.03 -0.55 8.43 7.81 2kwnB3 GLY 13 HA2 -0.01 0.09 0.29 -0.51 4.01 3.87 2kwnB3 GLY 13 HA3 -0.01 0.24 0.66 -0.51 4.01 4.39 2kwnB3 GLY 14 H -0.01 0.16 -0.13 -0.55 8.43 7.90 2kwnB3 GLY 14 HA2 -0.03 0.06 0.55 -0.51 4.01 4.09 2kwnB3 GLY 14 HA3 -0.01 0.12 0.35 -0.51 4.01 3.95 2kwnB3 ALA 15 H -0.02 0.04 0.06 -0.55 8.40 7.94 2kwnB3 ALA 15 HA -0.00 0.38 0.66 -0.75 4.34 4.62 2kwnB3 ALA 15 HB3 -0.00 0.02 -0.02 -0.04 1.41 1.36 2kwnB3 ARG 17 H -0.07 -0.01 0.00 -0.55 8.46 7.83 2kwnB3 ARG 17 HA -0.23 -0.02 0.27 -0.75 4.34 3.61 2kwnB3 ARG 17 HB2 -0.16 0.02 0.08 -0.04 1.90 1.79 2kwnB3 ARG 17 HB3 -0.14 -0.05 0.05 -0.04 1.80 1.62 2kwnB3 ARG 17 HG2 -0.22 0.02 -0.02 -0.04 1.67 1.40 2kwnB3 ARG 17 HG3 -1.03 0.05 -0.22 -0.04 1.67 0.43 2kwnB3 ARG 17 HD2 -0.52 -0.00 -0.05 -0.04 3.22 2.60 2kwnB3 ARG 17 HD3 -0.37 -0.00 -0.00 -0.04 3.22 2.81 2kwnB3 HIS 18 H -0.10 0.11 -0.08 -0.55 8.41 7.80 2kwnB3 HIS 18 HA 0.00 0.21 0.75 -0.75 4.63 4.84 2kwnB3 HIS 18 HB2 0.00 0.05 0.04 -0.04 3.26 3.31 2kwnB3 HIS 18 HB3 0.00 -0.08 0.19 -0.04 3.20 3.27 2kwnB3 HIS 18 HD2 0.00 0.01 -0.06 -0.04 6.97 6.88 2kwnB3 HIS 18 HE1 0.00 0.01 -0.04 -0.04 7.75 7.67 2kwnB3 ARG 19 H 0.13 0.15 0.10 -0.55 8.46 8.29 2kwnB3 ARG 19 HA 0.04 -0.00 0.33 -0.75 4.34 3.96 2kwnB3 ARG 19 HB2 0.05 -0.12 -0.18 -0.04 1.90 1.61 2kwnB3 ARG 19 HB3 0.03 0.30 0.07 -0.04 1.80 2.15 2kwnB3 ARG 19 HG2 0.02 -0.02 -0.00 -0.04 1.67 1.63 2kwnB3 ARG 19 HG3 0.02 0.12 0.05 -0.04 1.67 1.82 2kwnB3 ARG 19 HD2 0.02 -0.02 0.09 -0.04 3.22 3.27 2kwnB3 ARG 19 HD3 0.02 -0.04 0.02 -0.04 3.22 3.18 2kwnB3 LYS 20 H 0.06 -0.09 -1.19 -0.55 8.42 6.65 2kwnB3 LYS 20 HA 0.02 0.05 0.20 -0.75 4.32 3.84 2kwnB3 LYS 20 HB2 0.02 -0.16 0.17 -0.04 1.87 1.86 2kwnB3 LYS 20 HB3 0.03 -0.05 -0.03 -0.04 1.79 1.69 2kwnB3 LYS 20 HG2 0.02 -0.07 -0.79 -0.04 1.46 0.58 2kwnB3 LYS 20 HG3 0.01 0.26 -0.04 -0.04 1.46 1.65 2kwnB3 LYS 20 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 2kwnB3 LYS 20 HD3 0.01 -0.06 -0.08 -0.04 1.68 1.51 2kwnB3 LYS 20 HE2 0.00 -0.05 -0.06 -0.04 2.99 2.84 2kwnB3 LYS 20 HE3 0.01 0.11 -0.04 -0.04 2.99 3.03 2kwnB3 VAL 21 H 0.01 0.00 0.14 -0.55 8.24 7.85 2kwnB3 VAL 21 HA 0.01 0.04 0.48 -0.75 4.13 3.90 2kwnB3 VAL 21 HB 0.01 -0.03 0.12 -0.04 2.12 2.17 2kwnB3 VAL 21 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.87 2kwnB3 VAL 21 HG23 0.00 0.03 -0.01 -0.04 0.95 0.93 2kwnB3 LEU 22 H 0.01 0.11 0.20 -0.55 8.37 8.14 2kwnB3 LEU 22 HA 0.01 0.21 0.94 -0.75 4.35 4.75 2kwnB3 LEU 22 HB2 0.00 -0.04 0.11 -0.04 1.64 1.67 2kwnB3 LEU 22 HB3 0.00 -0.05 0.03 -0.04 1.64 1.58 2kwnB3 LEU 22 HG 0.01 0.15 -0.14 -0.04 1.64 1.62 2kwnB3 LEU 22 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.88 2kwnB3 LEU 22 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 2kwnB3 ARG 23 H 0.00 0.23 0.06 -0.55 8.46 8.20 2kwnB3 ARG 23 HA 0.00 0.24 0.72 -0.75 4.34 4.55 2kwnB3 ARG 23 HB2 0.00 0.02 0.03 -0.04 1.90 1.91 2kwnB3 ARG 23 HB3 0.00 0.02 0.04 -0.04 1.80 1.82 2kwnB3 ARG 23 HG2 0.00 0.07 -0.16 -0.04 1.67 1.54 2kwnB3 ARG 23 HG3 0.00 -0.03 -0.49 -0.04 1.67 1.11 2kwnB3 ARG 23 HD2 0.00 0.00 -0.06 -0.04 3.22 3.12 2kwnB3 ARG 23 HD3 0.00 -0.00 -0.04 -0.04 3.22 3.14