============================================================================= 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 0.314 -1.844 2.129 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kwnB14 GLY 9 HA2 -0.00 -0.02 0.20 -0.51 4.01 3.68 2kwnB14 GLY 9 HA3 -0.00 -0.12 0.24 -0.51 4.01 3.63 2kwnB14 LEU 10 H -0.00 0.03 0.10 -0.55 8.37 7.96 2kwnB14 LEU 10 HA -0.00 0.02 0.36 -0.75 4.35 3.98 2kwnB14 LEU 10 HB2 -0.00 0.25 -0.14 -0.04 1.64 1.71 2kwnB14 LEU 10 HB3 -0.00 -0.16 0.19 -0.04 1.64 1.62 2kwnB14 LEU 10 HG -0.00 0.01 -0.12 -0.04 1.64 1.49 2kwnB14 LEU 10 HD13 -0.00 0.00 -0.04 -0.04 0.93 0.85 2kwnB14 LEU 10 HD23 -0.00 -0.00 0.06 -0.04 0.89 0.90 2kwnB14 GLY 11 H -0.00 0.18 0.08 -0.55 8.43 8.13 2kwnB14 GLY 11 HA2 -0.00 0.01 0.34 -0.51 4.01 3.85 2kwnB14 GLY 11 HA3 -0.00 0.22 0.74 -0.51 4.01 4.46 2kwnB14 LYS 12 H -0.00 0.13 -0.55 -0.55 8.42 7.45 2kwnB14 LYS 12 HA -0.00 0.05 0.67 -0.75 4.32 4.28 2kwnB14 LYS 12 HB2 -0.00 -0.00 0.10 -0.04 1.87 1.92 2kwnB14 LYS 12 HB3 -0.00 -0.01 0.00 -0.04 1.79 1.74 2kwnB14 LYS 12 HG2 -0.00 0.01 -0.06 -0.04 1.46 1.37 2kwnB14 LYS 12 HG3 -0.00 0.08 -0.08 -0.04 1.46 1.41 2kwnB14 LYS 12 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 2kwnB14 LYS 12 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.60 2kwnB14 LYS 12 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2kwnB14 LYS 12 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.92 2kwnB14 GLY 13 H -0.00 0.12 0.13 -0.55 8.43 8.13 2kwnB14 GLY 13 HA2 -0.01 -0.10 0.42 -0.51 4.01 3.82 2kwnB14 GLY 13 HA3 -0.01 0.14 0.48 -0.51 4.01 4.11 2kwnB14 GLY 14 H -0.01 0.03 0.11 -0.55 8.43 8.02 2kwnB14 GLY 14 HA2 -0.01 0.02 0.31 -0.51 4.01 3.82 2kwnB14 GLY 14 HA3 -0.01 0.20 0.54 -0.51 4.01 4.22 2kwnB14 ALA 15 H -0.01 -0.03 0.05 -0.55 8.40 7.86 2kwnB14 ALA 15 HA -0.02 0.05 0.25 -0.75 4.34 3.88 2kwnB14 ALA 15 HB3 -0.02 0.07 0.02 -0.04 1.41 1.43 2kwnB14 ARG 17 H -0.08 0.08 0.05 -0.55 8.46 7.96 2kwnB14 ARG 17 HA -0.25 -0.06 0.28 -0.75 4.34 3.55 2kwnB14 ARG 17 HB2 -0.16 0.03 0.04 -0.04 1.90 1.77 2kwnB14 ARG 17 HB3 -0.15 -0.08 0.17 -0.04 1.80 1.70 2kwnB14 ARG 17 HG2 -0.21 -0.01 -0.00 -0.04 1.67 1.41 2kwnB14 ARG 17 HG3 -1.21 0.02 -0.19 -0.04 1.67 0.25 2kwnB14 ARG 17 HD2 -0.36 -0.02 -0.04 -0.04 3.22 2.76 2kwnB14 ARG 17 HD3 -0.46 0.01 -0.01 -0.04 3.22 2.72 2kwnB14 HIS 18 H -0.11 0.07 0.04 -0.55 8.41 7.87 2kwnB14 HIS 18 HA 0.00 0.23 0.76 -0.75 4.63 4.87 2kwnB14 HIS 18 HB2 0.00 0.00 0.15 -0.04 3.26 3.37 2kwnB14 HIS 18 HB3 0.00 -0.03 0.17 -0.04 3.20 3.29 2kwnB14 HIS 18 HD2 0.00 0.10 -0.02 -0.04 6.97 7.01 2kwnB14 HIS 18 HE1 0.00 0.01 -0.04 -0.04 7.75 7.67 2kwnB14 ARG 19 H 0.16 0.08 0.10 -0.55 8.46 8.25 2kwnB14 ARG 19 HA 0.04 -0.03 0.39 -0.75 4.34 4.00 2kwnB14 ARG 19 HB2 0.04 0.11 -0.27 -0.04 1.90 1.73 2kwnB14 ARG 19 HB3 0.02 0.03 0.10 -0.04 1.80 1.91 2kwnB14 ARG 19 HG2 0.04 -0.03 0.06 -0.04 1.67 1.70 2kwnB14 ARG 19 HG3 0.04 -0.01 -0.05 -0.04 1.67 1.61 2kwnB14 ARG 19 HD2 0.02 0.00 -0.01 -0.04 3.22 3.19 2kwnB14 ARG 19 HD3 0.02 0.03 -0.01 -0.04 3.22 3.21 2kwnB14 LYS 20 H 0.03 0.08 0.03 -0.55 8.42 8.00 2kwnB14 LYS 20 HA 0.02 0.20 0.55 -0.75 4.32 4.34 2kwnB14 LYS 20 HB2 0.01 0.03 0.11 -0.04 1.87 1.98 2kwnB14 LYS 20 HB3 0.02 0.01 0.03 -0.04 1.79 1.81 2kwnB14 LYS 20 HG2 0.01 -0.07 0.15 -0.04 1.46 1.51 2kwnB14 LYS 20 HG3 0.01 0.03 0.12 -0.04 1.46 1.58 2kwnB14 LYS 20 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 2kwnB14 LYS 20 HD3 0.00 -0.03 0.05 -0.04 1.68 1.66 2kwnB14 LYS 20 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 2kwnB14 LYS 20 HE3 -0.00 0.00 0.03 -0.04 2.99 2.99 2kwnB14 VAL 21 H 0.01 0.54 0.03 -0.55 8.24 8.28 2kwnB14 VAL 21 HA 0.01 0.14 0.91 -0.75 4.13 4.43 2kwnB14 VAL 21 HB 0.01 -0.04 -0.17 -0.04 2.12 1.87 2kwnB14 VAL 21 HG13 0.01 0.02 -0.04 -0.04 0.97 0.91 2kwnB14 VAL 21 HG23 0.01 0.01 -0.06 -0.04 0.95 0.87 2kwnB14 LEU 22 H 0.00 0.23 0.15 -0.55 8.37 8.21 2kwnB14 LEU 22 HA 0.00 0.17 0.65 -0.75 4.35 4.42 2kwnB14 LEU 22 HB2 0.00 -0.14 0.12 -0.04 1.64 1.58 2kwnB14 LEU 22 HB3 0.00 0.11 -0.03 -0.04 1.64 1.68 2kwnB14 LEU 22 HG 0.00 0.02 -0.09 -0.04 1.64 1.53 2kwnB14 LEU 22 HD13 0.01 -0.03 -0.32 -0.04 0.93 0.55 2kwnB14 LEU 22 HD23 0.00 0.01 -0.14 -0.04 0.89 0.72 2kwnB14 ARG 23 H 0.00 0.11 0.05 -0.55 8.46 8.07 2kwnB14 ARG 23 HA 0.00 0.22 0.59 -0.75 4.34 4.40 2kwnB14 ARG 23 HB2 0.00 0.05 -0.24 -0.04 1.90 1.66 2kwnB14 ARG 23 HB3 0.00 0.01 0.03 -0.04 1.80 1.80 2kwnB14 ARG 23 HG2 0.00 0.01 0.00 -0.04 1.67 1.64 2kwnB14 ARG 23 HG3 0.00 -0.01 0.05 -0.04 1.67 1.67 2kwnB14 ARG 23 HD2 0.00 -0.02 0.02 -0.04 3.22 3.19 2kwnB14 ARG 23 HD3 0.00 0.02 0.10 -0.04 3.22 3.30