============================================================================= 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 0.458 -2.009 1.469 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kwnB13 GLY 9 HA2 -0.00 -0.15 0.18 -0.51 4.01 3.53 2kwnB13 GLY 9 HA3 -0.00 -0.00 0.07 -0.51 4.01 3.56 2kwnB13 LEU 10 H -0.00 -0.01 0.04 -0.55 8.37 7.85 2kwnB13 LEU 10 HA -0.00 0.24 0.75 -0.75 4.35 4.58 2kwnB13 LEU 10 HB2 -0.00 0.06 0.07 -0.04 1.64 1.73 2kwnB13 LEU 10 HB3 -0.00 -0.20 0.22 -0.04 1.64 1.62 2kwnB13 LEU 10 HG -0.00 -0.00 -0.19 -0.04 1.64 1.40 2kwnB13 LEU 10 HD13 -0.00 0.02 0.00 -0.04 0.93 0.91 2kwnB13 LEU 10 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.85 2kwnB13 GLY 11 H -0.00 -0.12 0.15 -0.55 8.43 7.92 2kwnB13 GLY 11 HA2 -0.00 0.27 0.74 -0.51 4.01 4.50 2kwnB13 GLY 11 HA3 -0.00 0.06 0.21 -0.51 4.01 3.77 2kwnB13 LYS 12 H -0.00 -0.04 0.14 -0.55 8.42 7.96 2kwnB13 LYS 12 HA -0.01 0.05 0.41 -0.75 4.32 4.02 2kwnB13 LYS 12 HB2 -0.01 0.01 -0.11 -0.04 1.87 1.72 2kwnB13 LYS 12 HB3 -0.01 0.11 0.16 -0.04 1.79 2.01 2kwnB13 LYS 12 HG2 -0.01 -0.14 -0.12 -0.04 1.46 1.14 2kwnB13 LYS 12 HG3 -0.01 0.03 -0.02 -0.04 1.46 1.42 2kwnB13 LYS 12 HD2 -0.01 0.02 -0.07 -0.04 1.69 1.59 2kwnB13 LYS 12 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.61 2kwnB13 LYS 12 HE2 -0.01 0.07 -0.06 -0.04 2.99 2.95 2kwnB13 LYS 12 HE3 -0.01 0.04 -0.06 -0.04 2.99 2.91 2kwnB13 GLY 13 H -0.01 0.41 0.41 -0.55 8.43 8.70 2kwnB13 GLY 13 HA2 -0.01 0.06 0.27 -0.51 4.01 3.82 2kwnB13 GLY 13 HA3 -0.01 0.12 0.62 -0.51 4.01 4.23 2kwnB13 GLY 14 H -0.01 0.06 0.10 -0.55 8.43 8.03 2kwnB13 GLY 14 HA2 -0.01 0.08 0.39 -0.51 4.01 3.96 2kwnB13 GLY 14 HA3 -0.01 0.25 0.91 -0.51 4.01 4.65 2kwnB13 ALA 15 H -0.02 0.15 -0.27 -0.55 8.40 7.72 2kwnB13 ALA 15 HA -0.03 0.07 0.17 -0.75 4.34 3.79 2kwnB13 ALA 15 HB3 -0.02 0.05 -0.04 -0.04 1.41 1.36 2kwnB13 ARG 17 H -0.08 0.09 0.05 -0.55 8.46 7.97 2kwnB13 ARG 17 HA -0.29 -0.07 0.22 -0.75 4.34 3.46 2kwnB13 ARG 17 HB2 -0.15 0.02 -0.06 -0.04 1.90 1.67 2kwnB13 ARG 17 HB3 -0.12 -0.02 0.26 -0.04 1.80 1.88 2kwnB13 ARG 17 HG2 -0.08 -0.01 0.00 -0.04 1.67 1.54 2kwnB13 ARG 17 HG3 -0.93 0.03 -0.23 -0.04 1.67 0.50 2kwnB13 ARG 17 HD2 -0.08 -0.01 -0.05 -0.04 3.22 3.04 2kwnB13 ARG 17 HD3 -0.38 -0.00 -0.05 -0.04 3.22 2.75 2kwnB13 HIS 18 H -0.08 0.14 0.10 -0.55 8.41 8.03 2kwnB13 HIS 18 HA 0.00 0.20 0.75 -0.75 4.63 4.82 2kwnB13 HIS 18 HB2 0.00 0.05 0.10 -0.04 3.26 3.37 2kwnB13 HIS 18 HB3 0.00 -0.07 0.20 -0.04 3.20 3.29 2kwnB13 HIS 18 HD2 0.00 0.05 0.04 -0.04 6.97 7.02 2kwnB13 HIS 18 HE1 0.00 0.01 -0.05 -0.04 7.75 7.66 2kwnB13 ARG 19 H 0.14 0.18 0.11 -0.55 8.46 8.34 2kwnB13 ARG 19 HA 0.04 0.05 0.34 -0.75 4.34 4.02 2kwnB13 ARG 19 HB2 0.05 -0.07 -0.22 -0.04 1.90 1.62 2kwnB13 ARG 19 HB3 0.03 0.25 0.16 -0.04 1.80 2.20 2kwnB13 ARG 19 HG2 0.02 0.01 -0.03 -0.04 1.67 1.63 2kwnB13 ARG 19 HG3 0.02 0.04 0.00 -0.04 1.67 1.69 2kwnB13 ARG 19 HD2 0.02 -0.02 0.08 -0.04 3.22 3.26 2kwnB13 ARG 19 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 2kwnB13 LYS 20 H 0.05 0.05 -0.92 -0.55 8.42 7.05 2kwnB13 LYS 20 HA 0.02 -0.01 0.26 -0.75 4.32 3.84 2kwnB13 LYS 20 HB2 0.02 -0.01 0.05 -0.04 1.87 1.88 2kwnB13 LYS 20 HB3 0.03 -0.02 -0.03 -0.04 1.79 1.73 2kwnB13 LYS 20 HG2 0.02 0.41 -0.31 -0.04 1.46 1.54 2kwnB13 LYS 20 HG3 0.01 -0.02 0.05 -0.04 1.46 1.47 2kwnB13 LYS 20 HD2 0.01 -0.00 -0.06 -0.04 1.69 1.60 2kwnB13 LYS 20 HD3 0.01 -0.08 -0.18 -0.04 1.68 1.39 2kwnB13 LYS 20 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 2kwnB13 LYS 20 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 2kwnB13 VAL 21 H 0.01 0.16 -0.12 -0.55 8.24 7.74 2kwnB13 VAL 21 HA 0.01 0.19 0.85 -0.75 4.13 4.43 2kwnB13 VAL 21 HB 0.01 -0.02 0.12 -0.04 2.12 2.18 2kwnB13 VAL 21 HG13 0.01 0.03 -0.23 -0.04 0.97 0.74 2kwnB13 VAL 21 HG23 0.01 0.01 -0.05 -0.04 0.95 0.87 2kwnB13 LEU 22 H 0.01 0.16 -0.15 -0.55 8.37 7.84 2kwnB13 LEU 22 HA 0.00 0.10 0.35 -0.75 4.35 4.04 2kwnB13 LEU 22 HB2 0.00 -0.02 0.02 -0.04 1.64 1.60 2kwnB13 LEU 22 HB3 0.00 0.06 0.01 -0.04 1.64 1.67 2kwnB13 LEU 22 HG 0.01 -0.10 -0.00 -0.04 1.64 1.51 2kwnB13 LEU 22 HD13 0.01 0.01 -0.01 -0.04 0.93 0.89 2kwnB13 LEU 22 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 2kwnB13 ARG 23 H 0.00 -0.02 -0.42 -0.55 8.46 7.48 2kwnB13 ARG 23 HA 0.00 0.11 0.22 -0.75 4.34 3.92 2kwnB13 ARG 23 HB2 0.00 -0.03 0.01 -0.04 1.90 1.84 2kwnB13 ARG 23 HB3 0.00 0.04 0.00 -0.04 1.80 1.80 2kwnB13 ARG 23 HG2 0.00 0.01 0.01 -0.04 1.67 1.64 2kwnB13 ARG 23 HG3 0.00 -0.01 0.00 -0.04 1.67 1.63 2kwnB13 ARG 23 HD2 0.00 0.00 0.01 -0.04 3.22 3.19 2kwnB13 ARG 23 HD3 0.00 0.04 0.03 -0.04 3.22 3.25