============================================================================= 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 -0.312 -2.385 0.865 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kwnB17 GLY 9 HA2 -0.00 -0.08 0.24 -0.51 4.01 3.66 2kwnB17 GLY 9 HA3 -0.00 -0.03 0.16 -0.51 4.01 3.62 2kwnB17 LEU 10 H -0.00 0.21 0.15 -0.55 8.37 8.18 2kwnB17 LEU 10 HA -0.00 0.13 0.61 -0.75 4.35 4.34 2kwnB17 LEU 10 HB2 -0.00 -0.05 0.01 -0.04 1.64 1.56 2kwnB17 LEU 10 HB3 -0.00 0.14 -0.06 -0.04 1.64 1.68 2kwnB17 LEU 10 HG -0.00 -0.01 -0.15 -0.04 1.64 1.43 2kwnB17 LEU 10 HD13 -0.00 -0.01 -0.23 -0.04 0.93 0.65 2kwnB17 LEU 10 HD23 -0.00 0.01 -0.10 -0.04 0.89 0.76 2kwnB17 GLY 11 H -0.00 0.18 0.09 -0.55 8.43 8.15 2kwnB17 GLY 11 HA2 -0.00 0.17 0.86 -0.51 4.01 4.53 2kwnB17 GLY 11 HA3 -0.00 0.02 0.32 -0.51 4.01 3.84 2kwnB17 LYS 12 H -0.00 0.31 0.08 -0.55 8.42 8.25 2kwnB17 LYS 12 HA -0.01 0.12 0.91 -0.75 4.32 4.58 2kwnB17 LYS 12 HB2 -0.00 0.02 -0.16 -0.04 1.87 1.69 2kwnB17 LYS 12 HB3 -0.00 0.03 0.09 -0.04 1.79 1.87 2kwnB17 LYS 12 HG2 -0.00 0.00 -0.21 -0.04 1.46 1.20 2kwnB17 LYS 12 HG3 -0.00 -0.02 0.02 -0.04 1.46 1.41 2kwnB17 LYS 12 HD2 -0.00 0.01 -0.04 -0.04 1.69 1.62 2kwnB17 LYS 12 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.62 2kwnB17 LYS 12 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.91 2kwnB17 LYS 12 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2kwnB17 GLY 13 H -0.01 0.14 -0.01 -0.55 8.43 8.00 2kwnB17 GLY 13 HA2 -0.01 0.11 0.37 -0.51 4.01 3.98 2kwnB17 GLY 13 HA3 -0.01 0.07 0.38 -0.51 4.01 3.93 2kwnB17 GLY 14 H -0.01 0.10 0.11 -0.55 8.43 8.08 2kwnB17 GLY 14 HA2 -0.02 0.03 0.55 -0.51 4.01 4.06 2kwnB17 GLY 14 HA3 -0.02 0.05 0.34 -0.51 4.01 3.87 2kwnB17 ALA 15 H -0.04 0.07 0.10 -0.55 8.40 7.99 2kwnB17 ALA 15 HA -0.02 0.25 0.69 -0.75 4.34 4.50 2kwnB17 ALA 15 HB3 -0.03 0.02 0.07 -0.04 1.41 1.43 2kwnB17 ARG 17 H -0.06 0.08 0.07 -0.55 8.46 8.00 2kwnB17 ARG 17 HA -0.17 -0.05 0.25 -0.75 4.34 3.62 2kwnB17 ARG 17 HB2 -0.20 -0.03 -0.21 -0.04 1.90 1.41 2kwnB17 ARG 17 HB3 -0.23 0.03 0.19 -0.04 1.80 1.75 2kwnB17 ARG 17 HG2 -1.24 -0.12 0.02 -0.04 1.67 0.29 2kwnB17 ARG 17 HG3 -0.98 0.03 -0.06 -0.04 1.67 0.61 2kwnB17 ARG 17 HD2 -0.26 -0.00 -0.02 -0.04 3.22 2.90 2kwnB17 ARG 17 HD3 -0.20 0.01 -0.03 -0.04 3.22 2.96 2kwnB17 HIS 18 H -0.28 0.09 0.06 -0.55 8.41 7.73 2kwnB17 HIS 18 HA 0.00 0.22 0.70 -0.75 4.63 4.79 2kwnB17 HIS 18 HB2 0.00 -0.42 0.24 -0.04 3.26 3.04 2kwnB17 HIS 18 HB3 0.00 0.08 0.10 -0.04 3.20 3.33 2kwnB17 HIS 18 HD2 0.00 0.15 -0.24 -0.04 6.97 6.84 2kwnB17 HIS 18 HE1 0.00 0.02 -0.02 -0.04 7.75 7.71 2kwnB17 ARG 19 H 0.22 0.06 0.10 -0.55 8.46 8.29 2kwnB17 ARG 19 HA 0.06 -0.04 0.42 -0.75 4.34 4.03 2kwnB17 ARG 19 HB2 0.04 -0.06 0.01 -0.04 1.90 1.85 2kwnB17 ARG 19 HB3 0.02 0.21 -0.06 -0.04 1.80 1.93 2kwnB17 ARG 19 HG2 0.01 -0.01 -0.03 -0.04 1.67 1.60 2kwnB17 ARG 19 HG3 0.02 0.05 -0.28 -0.04 1.67 1.42 2kwnB17 ARG 19 HD2 0.03 -0.04 0.04 -0.04 3.22 3.21 2kwnB17 ARG 19 HD3 0.02 -0.03 0.00 -0.04 3.22 3.17 2kwnB17 LYS 20 H 0.03 0.04 0.10 -0.55 8.42 8.04 2kwnB17 LYS 20 HA 0.02 0.20 0.63 -0.75 4.32 4.42 2kwnB17 LYS 20 HB2 0.01 0.06 -0.00 -0.04 1.87 1.90 2kwnB17 LYS 20 HB3 0.02 -0.00 0.00 -0.04 1.79 1.77 2kwnB17 LYS 20 HG2 0.01 -0.06 0.13 -0.04 1.46 1.50 2kwnB17 LYS 20 HG3 0.01 0.02 -0.09 -0.04 1.46 1.36 2kwnB17 LYS 20 HD2 0.01 0.04 -0.00 -0.04 1.69 1.69 2kwnB17 LYS 20 HD3 0.01 -0.06 0.04 -0.04 1.68 1.63 2kwnB17 LYS 20 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 2kwnB17 LYS 20 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 2kwnB17 VAL 21 H 0.01 0.24 0.18 -0.55 8.24 8.12 2kwnB17 VAL 21 HA 0.01 0.14 0.89 -0.75 4.13 4.41 2kwnB17 VAL 21 HB 0.01 -0.04 -0.01 -0.04 2.12 2.04 2kwnB17 VAL 21 HG13 0.01 0.04 -0.22 -0.04 0.97 0.76 2kwnB17 VAL 21 HG23 0.01 0.02 -0.06 -0.04 0.95 0.87 2kwnB17 LEU 22 H 0.00 0.08 0.14 -0.55 8.37 8.05 2kwnB17 LEU 22 HA 0.00 0.23 0.89 -0.75 4.35 4.72 2kwnB17 LEU 22 HB2 0.00 -0.04 0.11 -0.04 1.64 1.67 2kwnB17 LEU 22 HB3 0.00 0.03 -0.01 -0.04 1.64 1.62 2kwnB17 LEU 22 HG 0.00 0.02 -0.03 -0.04 1.64 1.59 2kwnB17 LEU 22 HD13 0.00 0.03 -0.05 -0.04 0.93 0.87 2kwnB17 LEU 22 HD23 0.00 -0.03 -0.24 -0.04 0.89 0.59 2kwnB17 ARG 23 H 0.00 0.02 0.06 -0.55 8.46 7.99 2kwnB17 ARG 23 HA 0.00 0.24 0.53 -0.75 4.34 4.35 2kwnB17 ARG 23 HB2 0.00 -0.00 0.09 -0.04 1.90 1.95 2kwnB17 ARG 23 HB3 0.00 0.05 0.06 -0.04 1.80 1.88 2kwnB17 ARG 23 HG2 0.00 -0.09 -0.02 -0.04 1.67 1.52 2kwnB17 ARG 23 HG3 0.00 0.03 0.01 -0.04 1.67 1.67 2kwnB17 ARG 23 HD2 0.00 0.07 -0.16 -0.04 3.22 3.10 2kwnB17 ARG 23 HD3 0.00 0.01 -0.05 -0.04 3.22 3.13