============================================================================= 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 0.206 -2.465 1.550 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kwnB10 GLY 9 HA2 -0.00 -0.06 0.15 -0.51 4.01 3.59 2kwnB10 GLY 9 HA3 -0.00 -0.04 0.08 -0.51 4.01 3.53 2kwnB10 LEU 10 H -0.00 0.03 0.03 -0.55 8.37 7.89 2kwnB10 LEU 10 HA -0.00 0.25 0.94 -0.75 4.35 4.79 2kwnB10 LEU 10 HB2 0.00 0.01 0.03 -0.04 1.64 1.63 2kwnB10 LEU 10 HB3 0.00 -0.09 0.18 -0.04 1.64 1.69 2kwnB10 LEU 10 HG 0.00 -0.01 0.00 -0.04 1.64 1.59 2kwnB10 LEU 10 HD13 0.00 -0.01 -0.13 -0.04 0.93 0.75 2kwnB10 LEU 10 HD23 0.00 0.02 0.03 -0.04 0.89 0.90 2kwnB10 GLY 11 H 0.00 0.17 0.17 -0.55 8.43 8.22 2kwnB10 GLY 11 HA2 -0.00 0.16 0.74 -0.51 4.01 4.39 2kwnB10 GLY 11 HA3 0.00 0.04 0.27 -0.51 4.01 3.81 2kwnB10 LYS 12 H -0.00 0.19 0.03 -0.55 8.42 8.09 2kwnB10 LYS 12 HA -0.00 0.22 0.83 -0.75 4.32 4.62 2kwnB10 LYS 12 HB2 -0.00 -0.00 0.15 -0.04 1.87 1.97 2kwnB10 LYS 12 HB3 -0.00 0.03 0.19 -0.04 1.79 1.96 2kwnB10 LYS 12 HG2 -0.00 0.04 -0.08 -0.04 1.46 1.38 2kwnB10 LYS 12 HG3 -0.00 -0.04 -0.13 -0.04 1.46 1.25 2kwnB10 LYS 12 HD2 -0.00 0.03 -0.04 -0.04 1.69 1.64 2kwnB10 LYS 12 HD3 -0.00 -0.00 -0.00 -0.04 1.68 1.63 2kwnB10 LYS 12 HE2 -0.00 0.01 0.00 -0.04 2.99 2.95 2kwnB10 LYS 12 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.97 2kwnB10 GLY 13 H 0.00 0.26 -0.44 -0.55 8.43 7.71 2kwnB10 GLY 13 HA2 0.00 0.18 0.58 -0.51 4.01 4.26 2kwnB10 GLY 13 HA3 0.00 -0.03 0.27 -0.51 4.01 3.75 2kwnB10 GLY 14 H 0.00 -0.00 0.13 -0.55 8.43 8.02 2kwnB10 GLY 14 HA2 0.00 0.07 0.30 -0.51 4.01 3.87 2kwnB10 GLY 14 HA3 0.00 0.12 0.47 -0.51 4.01 4.10 2kwnB10 ALA 15 H 0.01 0.08 0.12 -0.55 8.40 8.06 2kwnB10 ALA 15 HA 0.01 0.20 0.42 -0.75 4.34 4.22 2kwnB10 ALA 15 HB3 0.01 0.06 -0.02 -0.04 1.41 1.42 2kwnB10 ARG 17 H 0.04 0.12 0.07 -0.55 8.46 8.14 2kwnB10 ARG 17 HA 0.10 0.01 0.26 -0.75 4.34 3.95 2kwnB10 ARG 17 HB2 0.06 0.01 0.04 -0.04 1.90 1.96 2kwnB10 ARG 17 HB3 0.05 -0.11 0.11 -0.04 1.80 1.81 2kwnB10 ARG 17 HG2 0.04 0.03 0.03 -0.04 1.67 1.73 2kwnB10 ARG 17 HG3 0.25 0.11 0.01 -0.04 1.67 2.00 2kwnB10 ARG 17 HD2 0.31 0.02 -0.03 -0.04 3.22 3.48 2kwnB10 ARG 17 HD3 0.21 -0.01 -0.02 -0.04 3.22 3.36 2kwnB10 HIS 18 H 0.07 0.14 0.06 -0.55 8.41 8.14 2kwnB10 HIS 18 HA 0.00 -0.10 0.44 -0.75 4.63 4.22 2kwnB10 HIS 18 HB2 0.00 -0.04 0.10 -0.04 3.26 3.28 2kwnB10 HIS 18 HB3 0.00 0.39 0.42 -0.04 3.20 3.97 2kwnB10 HIS 18 HD2 0.00 0.00 -0.07 -0.04 6.97 6.86 2kwnB10 HIS 18 HE1 0.00 0.01 -0.03 -0.04 7.75 7.68 2kwnB10 ARG 19 H 0.03 -0.32 0.28 -0.55 8.46 7.90 2kwnB10 ARG 19 HA -0.08 0.16 0.38 -0.75 4.34 4.04 2kwnB10 ARG 19 HB2 -0.10 0.16 -0.06 -0.04 1.90 1.87 2kwnB10 ARG 19 HB3 -0.03 -0.09 -0.04 -0.04 1.80 1.60 2kwnB10 ARG 19 HG2 -0.04 0.01 0.16 -0.04 1.67 1.76 2kwnB10 ARG 19 HG3 -0.07 0.06 0.13 -0.04 1.67 1.75 2kwnB10 ARG 19 HD2 -0.04 0.03 0.02 -0.04 3.22 3.19 2kwnB10 ARG 19 HD3 -0.03 -0.06 -0.01 -0.04 3.22 3.08 2kwnB10 LYS 20 H 0.02 -0.40 0.24 -0.55 8.42 7.73 2kwnB10 LYS 20 HA 0.02 0.06 0.34 -0.75 4.32 3.98 2kwnB10 LYS 20 HB2 0.01 0.05 0.14 -0.04 1.87 2.03 2kwnB10 LYS 20 HB3 0.02 -0.04 -0.01 -0.04 1.79 1.73 2kwnB10 LYS 20 HG2 0.00 0.07 -0.53 -0.04 1.46 0.96 2kwnB10 LYS 20 HG3 0.00 0.02 0.07 -0.04 1.46 1.51 2kwnB10 LYS 20 HD2 0.01 0.00 -0.00 -0.04 1.69 1.66 2kwnB10 LYS 20 HD3 0.02 -0.03 -0.07 -0.04 1.68 1.56 2kwnB10 LYS 20 HE2 0.00 0.00 -0.06 -0.04 2.99 2.89 2kwnB10 LYS 20 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2kwnB10 VAL 21 H 0.00 -0.10 -0.35 -0.55 8.24 7.23 2kwnB10 VAL 21 HA -0.00 0.13 0.39 -0.75 4.13 3.89 2kwnB10 VAL 21 HB -0.00 0.01 -0.04 -0.04 2.12 2.04 2kwnB10 VAL 21 HG13 -0.01 0.00 -0.04 -0.04 0.97 0.88 2kwnB10 VAL 21 HG23 0.00 -0.05 -0.02 -0.04 0.95 0.84 2kwnB10 LEU 22 H -0.00 0.16 0.10 -0.55 8.37 8.08 2kwnB10 LEU 22 HA 0.00 0.19 0.66 -0.75 4.35 4.44 2kwnB10 LEU 22 HB2 -0.00 -0.03 0.20 -0.04 1.64 1.78 2kwnB10 LEU 22 HB3 0.00 0.02 0.20 -0.04 1.64 1.82 2kwnB10 LEU 22 HG 0.00 -0.02 0.06 -0.04 1.64 1.64 2kwnB10 LEU 22 HD13 0.00 0.01 -0.04 -0.04 0.93 0.87 2kwnB10 LEU 22 HD23 0.00 0.02 0.05 -0.04 0.89 0.92 2kwnB10 ARG 23 H 0.00 0.32 -0.55 -0.55 8.46 7.68 2kwnB10 ARG 23 HA 0.00 0.14 0.23 -0.75 4.34 3.96 2kwnB10 ARG 23 HB2 -0.00 0.18 -0.20 -0.04 1.90 1.84 2kwnB10 ARG 23 HB3 -0.00 -0.06 -0.16 -0.04 1.80 1.54 2kwnB10 ARG 23 HG2 0.00 -0.02 0.01 -0.04 1.67 1.62 2kwnB10 ARG 23 HG3 -0.00 0.03 0.05 -0.04 1.67 1.71 2kwnB10 ARG 23 HD2 -0.00 0.02 -0.02 -0.04 3.22 3.18 2kwnB10 ARG 23 HD3 -0.00 -0.04 -0.03 -0.04 3.22 3.11