============================================================================= 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 0.159 -2.473 1.168 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kwnB16 GLY 9 HA2 0.00 -0.05 0.11 -0.51 4.01 3.57 2kwnB16 GLY 9 HA3 0.00 -0.09 0.10 -0.51 4.01 3.51 2kwnB16 LEU 10 H 0.00 0.02 0.08 -0.55 8.37 7.92 2kwnB16 LEU 10 HA 0.00 0.17 0.64 -0.75 4.35 4.40 2kwnB16 LEU 10 HB2 0.00 -0.08 0.12 -0.04 1.64 1.65 2kwnB16 LEU 10 HB3 0.00 0.01 0.03 -0.04 1.64 1.65 2kwnB16 LEU 10 HG 0.00 0.06 -0.00 -0.04 1.64 1.65 2kwnB16 LEU 10 HD13 -0.00 -0.02 -0.00 -0.04 0.93 0.86 2kwnB16 LEU 10 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.85 2kwnB16 GLY 11 H 0.00 -0.07 -0.03 -0.55 8.43 7.78 2kwnB16 GLY 11 HA2 0.00 0.10 0.45 -0.51 4.01 4.05 2kwnB16 GLY 11 HA3 0.00 -0.06 0.38 -0.51 4.01 3.82 2kwnB16 LYS 12 H 0.00 0.08 0.13 -0.55 8.42 8.07 2kwnB16 LYS 12 HA 0.00 0.31 0.79 -0.75 4.32 4.67 2kwnB16 LYS 12 HB2 0.00 -0.11 0.15 -0.04 1.87 1.87 2kwnB16 LYS 12 HB3 0.00 0.09 -0.04 -0.04 1.79 1.80 2kwnB16 LYS 12 HG2 0.00 0.02 -0.03 -0.04 1.46 1.41 2kwnB16 LYS 12 HG3 0.00 -0.09 0.03 -0.04 1.46 1.36 2kwnB16 LYS 12 HD2 0.00 0.04 -0.49 -0.04 1.69 1.20 2kwnB16 LYS 12 HD3 0.00 -0.01 -0.09 -0.04 1.68 1.54 2kwnB16 LYS 12 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 2kwnB16 LYS 12 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 2kwnB16 GLY 13 H 0.00 0.14 0.15 -0.55 8.43 8.18 2kwnB16 GLY 13 HA2 0.00 -0.01 0.29 -0.51 4.01 3.78 2kwnB16 GLY 13 HA3 0.00 0.21 0.91 -0.51 4.01 4.62 2kwnB16 GLY 14 H 0.00 0.20 0.09 -0.55 8.43 8.17 2kwnB16 GLY 14 HA2 0.00 0.12 0.28 -0.51 4.01 3.90 2kwnB16 GLY 14 HA3 0.00 -0.01 0.53 -0.51 4.01 4.03 2kwnB16 ALA 15 H 0.01 0.11 0.06 -0.55 8.40 8.03 2kwnB16 ALA 15 HA 0.01 0.06 0.29 -0.75 4.34 3.95 2kwnB16 ALA 15 HB3 0.01 0.06 -0.04 -0.04 1.41 1.41 2kwnB16 ARG 17 H 0.04 0.09 0.08 -0.55 8.46 8.12 2kwnB16 ARG 17 HA 0.11 -0.02 0.25 -0.75 4.34 3.93 2kwnB16 ARG 17 HB2 0.05 0.03 0.03 -0.04 1.90 1.97 2kwnB16 ARG 17 HB3 0.03 -0.09 0.21 -0.04 1.80 1.90 2kwnB16 ARG 17 HG2 -0.01 0.04 0.04 -0.04 1.67 1.70 2kwnB16 ARG 17 HG3 0.23 0.11 -0.01 -0.04 1.67 1.96 2kwnB16 ARG 17 HD2 0.21 0.02 -0.01 -0.04 3.22 3.39 2kwnB16 ARG 17 HD3 0.18 -0.02 -0.00 -0.04 3.22 3.34 2kwnB16 HIS 18 H 0.04 0.18 0.04 -0.55 8.41 8.12 2kwnB16 HIS 18 HA 0.00 -0.10 0.41 -0.75 4.63 4.19 2kwnB16 HIS 18 HB2 0.00 -0.04 0.06 -0.04 3.26 3.25 2kwnB16 HIS 18 HB3 0.00 0.33 0.34 -0.04 3.20 3.82 2kwnB16 HIS 18 HD2 0.00 0.01 -0.09 -0.04 6.97 6.85 2kwnB16 HIS 18 HE1 0.00 0.00 -0.03 -0.04 7.75 7.68 2kwnB16 ARG 19 H 0.02 -0.16 0.21 -0.55 8.46 7.98 2kwnB16 ARG 19 HA -0.11 0.24 0.71 -0.75 4.34 4.43 2kwnB16 ARG 19 HB2 -0.08 0.09 -0.12 -0.04 1.90 1.75 2kwnB16 ARG 19 HB3 -0.03 -0.09 -0.05 -0.04 1.80 1.59 2kwnB16 ARG 19 HG2 -0.03 0.05 -0.21 -0.04 1.67 1.44 2kwnB16 ARG 19 HG3 -0.05 0.05 0.06 -0.04 1.67 1.69 2kwnB16 ARG 19 HD2 -0.03 0.02 -0.03 -0.04 3.22 3.14 2kwnB16 ARG 19 HD3 -0.02 -0.06 -0.09 -0.04 3.22 3.01 2kwnB16 LYS 20 H 0.02 -0.20 0.18 -0.55 8.42 7.86 2kwnB16 LYS 20 HA 0.01 -0.05 0.40 -0.75 4.32 3.94 2kwnB16 LYS 20 HB2 0.02 -0.07 -0.40 -0.04 1.87 1.38 2kwnB16 LYS 20 HB3 0.01 0.15 0.29 -0.04 1.79 2.20 2kwnB16 LYS 20 HG2 0.01 0.11 0.01 -0.04 1.46 1.56 2kwnB16 LYS 20 HG3 0.02 -0.06 0.02 -0.04 1.46 1.41 2kwnB16 LYS 20 HD2 0.01 0.01 -0.00 -0.04 1.69 1.67 2kwnB16 LYS 20 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 2kwnB16 LYS 20 HE2 0.01 0.02 0.03 -0.04 2.99 3.01 2kwnB16 LYS 20 HE3 0.01 0.03 0.04 -0.04 2.99 3.03 2kwnB16 VAL 21 H 0.00 -0.14 0.14 -0.55 8.24 7.69 2kwnB16 VAL 21 HA -0.00 0.31 0.87 -0.75 4.13 4.55 2kwnB16 VAL 21 HB -0.01 0.09 -0.20 -0.04 2.12 1.95 2kwnB16 VAL 21 HG13 -0.00 -0.01 -0.09 -0.04 0.97 0.82 2kwnB16 VAL 21 HG23 -0.00 0.02 -0.01 -0.04 0.95 0.91 2kwnB16 LEU 22 H 0.00 -0.13 0.16 -0.55 8.37 7.86 2kwnB16 LEU 22 HA 0.00 0.18 0.51 -0.75 4.35 4.29 2kwnB16 LEU 22 HB2 0.00 0.07 0.09 -0.04 1.64 1.76 2kwnB16 LEU 22 HB3 0.00 0.03 0.09 -0.04 1.64 1.73 2kwnB16 LEU 22 HG 0.01 -0.24 0.13 -0.04 1.64 1.50 2kwnB16 LEU 22 HD13 0.01 0.04 -0.19 -0.04 0.93 0.74 2kwnB16 LEU 22 HD23 0.01 0.02 0.00 -0.04 0.89 0.88 2kwnB16 ARG 23 H 0.00 -0.04 -0.54 -0.55 8.46 7.34 2kwnB16 ARG 23 HA 0.00 0.26 0.48 -0.75 4.34 4.33 2kwnB16 ARG 23 HB2 0.01 0.06 -0.24 -0.04 1.90 1.68 2kwnB16 ARG 23 HB3 0.01 -0.06 -0.06 -0.04 1.80 1.65 2kwnB16 ARG 23 HG2 0.01 -0.01 -0.02 -0.04 1.67 1.60 2kwnB16 ARG 23 HG3 0.00 0.01 0.00 -0.04 1.67 1.65 2kwnB16 ARG 23 HD2 0.00 0.01 0.00 -0.04 3.22 3.20 2kwnB16 ARG 23 HD3 0.00 -0.01 0.00 -0.04 3.22 3.18