============================================================================= 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 0.369 -2.168 0.998 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kwnB5 GLY 9 HA2 0.00 -0.14 0.23 -0.51 4.01 3.60 2kwnB5 GLY 9 HA3 0.00 -0.00 0.15 -0.51 4.01 3.65 2kwnB5 LEU 10 H 0.00 0.02 0.08 -0.55 8.37 7.92 2kwnB5 LEU 10 HA 0.00 0.17 0.57 -0.75 4.35 4.34 2kwnB5 LEU 10 HB2 0.00 -0.01 0.08 -0.04 1.64 1.67 2kwnB5 LEU 10 HB3 0.00 -0.13 0.13 -0.04 1.64 1.60 2kwnB5 LEU 10 HG 0.00 0.04 0.00 -0.04 1.64 1.65 2kwnB5 LEU 10 HD13 0.00 -0.00 -0.04 -0.04 0.93 0.84 2kwnB5 LEU 10 HD23 0.00 -0.00 0.01 -0.04 0.89 0.86 2kwnB5 GLY 11 H 0.00 0.07 0.01 -0.55 8.43 7.97 2kwnB5 GLY 11 HA2 0.00 -0.01 0.33 -0.51 4.01 3.82 2kwnB5 GLY 11 HA3 0.00 0.19 0.60 -0.51 4.01 4.29 2kwnB5 LYS 12 H 0.00 0.16 0.14 -0.55 8.42 8.17 2kwnB5 LYS 12 HA 0.00 0.14 0.91 -0.75 4.32 4.63 2kwnB5 LYS 12 HB2 0.00 -0.01 0.18 -0.04 1.87 2.00 2kwnB5 LYS 12 HB3 0.00 0.10 0.06 -0.04 1.79 1.91 2kwnB5 LYS 12 HG2 0.00 0.06 -0.01 -0.04 1.46 1.48 2kwnB5 LYS 12 HG3 0.00 -0.15 -0.03 -0.04 1.46 1.24 2kwnB5 LYS 12 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 2kwnB5 LYS 12 HD3 0.00 0.04 0.02 -0.04 1.68 1.70 2kwnB5 LYS 12 HE2 0.00 -0.04 0.00 -0.04 2.99 2.91 2kwnB5 LYS 12 HE3 0.00 0.01 0.01 -0.04 2.99 2.96 2kwnB5 GLY 13 H 0.00 0.15 0.14 -0.55 8.43 8.18 2kwnB5 GLY 13 HA2 0.00 0.18 0.74 -0.51 4.01 4.42 2kwnB5 GLY 13 HA3 0.00 0.02 0.31 -0.51 4.01 3.83 2kwnB5 GLY 14 H 0.01 0.11 0.05 -0.55 8.43 8.05 2kwnB5 GLY 14 HA2 0.00 0.04 0.36 -0.51 4.01 3.91 2kwnB5 GLY 14 HA3 0.00 0.15 0.50 -0.51 4.01 4.15 2kwnB5 ALA 15 H 0.01 0.28 0.05 -0.55 8.40 8.19 2kwnB5 ALA 15 HA 0.01 0.14 0.44 -0.75 4.34 4.18 2kwnB5 ALA 15 HB3 0.01 0.07 -0.02 -0.04 1.41 1.43 2kwnB5 ARG 17 H 0.04 0.12 0.05 -0.55 8.46 8.13 2kwnB5 ARG 17 HA 0.09 -0.01 0.28 -0.75 4.34 3.95 2kwnB5 ARG 17 HB2 0.18 0.02 0.04 -0.04 1.90 2.10 2kwnB5 ARG 17 HB3 0.08 -0.02 0.08 -0.04 1.80 1.90 2kwnB5 ARG 17 HG2 0.03 -0.03 0.04 -0.04 1.67 1.66 2kwnB5 ARG 17 HG3 0.21 0.14 -0.01 -0.04 1.67 1.97 2kwnB5 ARG 17 HD2 -0.08 0.06 0.01 -0.04 3.22 3.16 2kwnB5 ARG 17 HD3 0.17 -0.00 -0.01 -0.04 3.22 3.34 2kwnB5 HIS 18 H 0.08 0.17 0.02 -0.55 8.41 8.13 2kwnB5 HIS 18 HA 0.00 -0.10 0.40 -0.75 4.63 4.17 2kwnB5 HIS 18 HB2 0.00 -0.03 0.07 -0.04 3.26 3.27 2kwnB5 HIS 18 HB3 0.00 0.27 0.42 -0.04 3.20 3.85 2kwnB5 HIS 18 HD2 0.00 0.00 -0.02 -0.04 6.97 6.91 2kwnB5 HIS 18 HE1 0.00 -0.00 -0.04 -0.04 7.75 7.67 2kwnB5 ARG 19 H 0.03 -0.19 0.25 -0.55 8.46 7.99 2kwnB5 ARG 19 HA -0.07 0.19 0.66 -0.75 4.34 4.37 2kwnB5 ARG 19 HB2 -0.07 0.07 -0.03 -0.04 1.90 1.82 2kwnB5 ARG 19 HB3 -0.02 0.05 0.07 -0.04 1.80 1.85 2kwnB5 ARG 19 HG2 -0.03 0.11 0.08 -0.04 1.67 1.79 2kwnB5 ARG 19 HG3 -0.02 -0.12 0.10 -0.04 1.67 1.59 2kwnB5 ARG 19 HD2 -0.06 0.01 0.19 -0.04 3.22 3.32 2kwnB5 ARG 19 HD3 -0.05 0.00 0.08 -0.04 3.22 3.20 2kwnB5 LYS 20 H 0.02 -0.28 0.21 -0.55 8.42 7.82 2kwnB5 LYS 20 HA 0.01 0.02 0.32 -0.75 4.32 3.91 2kwnB5 LYS 20 HB2 0.01 0.01 0.14 -0.04 1.87 1.99 2kwnB5 LYS 20 HB3 0.02 -0.05 -0.09 -0.04 1.79 1.63 2kwnB5 LYS 20 HG2 -0.00 0.51 0.03 -0.04 1.46 1.95 2kwnB5 LYS 20 HG3 0.00 -0.04 -0.03 -0.04 1.46 1.34 2kwnB5 LYS 20 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.57 2kwnB5 LYS 20 HD3 0.01 -0.05 -0.12 -0.04 1.68 1.48 2kwnB5 LYS 20 HE2 0.00 -0.03 -0.10 -0.04 2.99 2.82 2kwnB5 LYS 20 HE3 -0.00 -0.17 -0.37 -0.04 2.99 2.40 2kwnB5 VAL 21 H -0.00 0.06 -1.02 -0.55 8.24 6.73 2kwnB5 VAL 21 HA -0.00 0.08 0.60 -0.75 4.13 4.06 2kwnB5 VAL 21 HB -0.00 -0.09 0.07 -0.04 2.12 2.06 2kwnB5 VAL 21 HG13 -0.00 0.01 -0.16 -0.04 0.97 0.77 2kwnB5 VAL 21 HG23 -0.01 0.09 -0.07 -0.04 0.95 0.92 2kwnB5 LEU 22 H -0.00 0.12 0.06 -0.55 8.37 8.00 2kwnB5 LEU 22 HA -0.00 -0.03 0.38 -0.75 4.35 3.95 2kwnB5 LEU 22 HB2 -0.01 -0.02 -0.10 -0.04 1.64 1.48 2kwnB5 LEU 22 HB3 -0.01 0.20 0.13 -0.04 1.64 1.91 2kwnB5 LEU 22 HG -0.00 -0.02 -0.02 -0.04 1.64 1.55 2kwnB5 LEU 22 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.87 2kwnB5 LEU 22 HD23 -0.01 -0.00 -0.12 -0.04 0.89 0.72 2kwnB5 ARG 23 H -0.00 0.14 -0.01 -0.55 8.46 8.05 2kwnB5 ARG 23 HA 0.00 0.31 0.71 -0.75 4.34 4.61 2kwnB5 ARG 23 HB2 0.00 -0.00 -0.24 -0.04 1.90 1.62 2kwnB5 ARG 23 HB3 0.00 -0.01 -0.01 -0.04 1.80 1.75 2kwnB5 ARG 23 HG2 0.00 0.08 0.02 -0.04 1.67 1.73 2kwnB5 ARG 23 HG3 0.00 0.04 0.01 -0.04 1.67 1.69 2kwnB5 ARG 23 HD2 0.00 0.00 -0.07 -0.04 3.22 3.11 2kwnB5 ARG 23 HD3 0.00 -0.02 -0.08 -0.04 3.22 3.08