============================================================================= 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 0.195 -2.042 1.384 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kwnB6 GLY 9 HA2 0.00 -0.01 0.10 -0.51 4.01 3.59 2kwnB6 GLY 9 HA3 -0.00 -0.14 0.20 -0.51 4.01 3.57 2kwnB6 LEU 10 H -0.00 0.06 0.06 -0.55 8.37 7.95 2kwnB6 LEU 10 HA -0.00 -0.06 0.38 -0.75 4.35 3.92 2kwnB6 LEU 10 HB2 0.00 -0.00 -0.18 -0.04 1.64 1.41 2kwnB6 LEU 10 HB3 0.00 0.16 0.26 -0.04 1.64 2.02 2kwnB6 LEU 10 HG -0.00 -0.04 0.06 -0.04 1.64 1.62 2kwnB6 LEU 10 HD13 0.00 0.00 0.01 -0.04 0.93 0.91 2kwnB6 LEU 10 HD23 -0.00 -0.05 -0.03 -0.04 0.89 0.77 2kwnB6 GLY 11 H -0.00 0.06 -0.04 -0.55 8.43 7.91 2kwnB6 GLY 11 HA2 -0.00 0.29 0.75 -0.51 4.01 4.54 2kwnB6 GLY 11 HA3 -0.00 0.01 0.29 -0.51 4.01 3.79 2kwnB6 LYS 12 H -0.00 0.13 -0.43 -0.55 8.42 7.57 2kwnB6 LYS 12 HA -0.00 0.15 0.81 -0.75 4.32 4.53 2kwnB6 LYS 12 HB2 -0.00 -0.04 0.02 -0.04 1.87 1.81 2kwnB6 LYS 12 HB3 -0.00 0.01 0.15 -0.04 1.79 1.91 2kwnB6 LYS 12 HG2 -0.00 0.01 -0.16 -0.04 1.46 1.26 2kwnB6 LYS 12 HG3 -0.00 0.01 -0.03 -0.04 1.46 1.40 2kwnB6 LYS 12 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 2kwnB6 LYS 12 HD3 -0.00 -0.00 -0.03 -0.04 1.68 1.61 2kwnB6 LYS 12 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 2kwnB6 LYS 12 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 2kwnB6 GLY 13 H -0.00 0.36 0.09 -0.55 8.43 8.33 2kwnB6 GLY 13 HA2 -0.01 0.02 0.44 -0.51 4.01 3.96 2kwnB6 GLY 13 HA3 -0.00 0.09 0.24 -0.51 4.01 3.83 2kwnB6 GLY 14 H -0.01 0.20 0.06 -0.55 8.43 8.13 2kwnB6 GLY 14 HA2 -0.01 0.12 0.32 -0.51 4.01 3.94 2kwnB6 GLY 14 HA3 -0.01 0.02 0.48 -0.51 4.01 3.99 2kwnB6 ALA 15 H -0.01 0.15 0.06 -0.55 8.40 8.05 2kwnB6 ALA 15 HA -0.02 0.05 0.25 -0.75 4.34 3.87 2kwnB6 ALA 15 HB3 -0.03 0.05 0.03 -0.04 1.41 1.43 2kwnB6 ARG 17 H -0.09 0.05 0.07 -0.55 8.46 7.94 2kwnB6 ARG 17 HA -0.29 -0.05 0.24 -0.75 4.34 3.49 2kwnB6 ARG 17 HB2 -0.15 -0.01 0.12 -0.04 1.90 1.81 2kwnB6 ARG 17 HB3 -0.12 0.02 0.14 -0.04 1.80 1.79 2kwnB6 ARG 17 HG2 -0.12 -0.00 0.01 -0.04 1.67 1.52 2kwnB6 ARG 17 HG3 -0.93 0.06 -0.17 -0.04 1.67 0.59 2kwnB6 ARG 17 HD2 -0.19 -0.01 -0.03 -0.04 3.22 2.94 2kwnB6 ARG 17 HD3 -0.30 0.01 0.01 -0.04 3.22 2.89 2kwnB6 HIS 18 H -0.11 0.13 0.00 -0.55 8.41 7.90 2kwnB6 HIS 18 HA 0.00 0.19 0.69 -0.75 4.63 4.75 2kwnB6 HIS 18 HB2 0.00 0.03 0.11 -0.04 3.26 3.36 2kwnB6 HIS 18 HB3 0.00 -0.05 0.19 -0.04 3.20 3.30 2kwnB6 HIS 18 HD2 0.00 0.09 0.01 -0.04 6.97 7.02 2kwnB6 HIS 18 HE1 0.00 0.00 -0.04 -0.04 7.75 7.67 2kwnB6 ARG 19 H 0.15 0.09 0.12 -0.55 8.46 8.26 2kwnB6 ARG 19 HA 0.04 -0.01 0.40 -0.75 4.34 4.01 2kwnB6 ARG 19 HB2 0.05 -0.07 0.01 -0.04 1.90 1.85 2kwnB6 ARG 19 HB3 0.03 0.12 -0.05 -0.04 1.80 1.87 2kwnB6 ARG 19 HG2 0.02 -0.02 0.04 -0.04 1.67 1.66 2kwnB6 ARG 19 HG3 0.02 0.16 0.04 -0.04 1.67 1.85 2kwnB6 ARG 19 HD2 0.02 -0.02 0.05 -0.04 3.22 3.23 2kwnB6 ARG 19 HD3 0.02 -0.04 0.03 -0.04 3.22 3.19 2kwnB6 LYS 20 H 0.04 -0.05 -0.04 -0.55 8.42 7.81 2kwnB6 LYS 20 HA 0.02 0.06 0.25 -0.75 4.32 3.90 2kwnB6 LYS 20 HB2 0.01 0.10 0.06 -0.04 1.87 2.01 2kwnB6 LYS 20 HB3 0.02 -0.05 0.08 -0.04 1.79 1.80 2kwnB6 LYS 20 HG2 0.02 -0.13 0.03 -0.04 1.46 1.33 2kwnB6 LYS 20 HG3 0.01 0.09 -0.23 -0.04 1.46 1.29 2kwnB6 LYS 20 HD2 0.01 0.05 -0.03 -0.04 1.69 1.68 2kwnB6 LYS 20 HD3 0.01 -0.04 0.01 -0.04 1.68 1.63 2kwnB6 LYS 20 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.91 2kwnB6 LYS 20 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 2kwnB6 VAL 21 H 0.01 0.12 0.20 -0.55 8.24 8.02 2kwnB6 VAL 21 HA 0.01 0.17 0.92 -0.75 4.13 4.48 2kwnB6 VAL 21 HB 0.00 -0.08 0.09 -0.04 2.12 2.09 2kwnB6 VAL 21 HG13 0.01 0.03 -0.09 -0.04 0.97 0.88 2kwnB6 VAL 21 HG23 0.00 -0.01 -0.05 -0.04 0.95 0.86 2kwnB6 LEU 22 H 0.00 0.09 0.10 -0.55 8.37 8.02 2kwnB6 LEU 22 HA 0.00 -0.00 0.34 -0.75 4.35 3.94 2kwnB6 LEU 22 HB2 0.00 -0.03 -0.13 -0.04 1.64 1.44 2kwnB6 LEU 22 HB3 0.00 0.24 0.04 -0.04 1.64 1.89 2kwnB6 LEU 22 HG 0.00 -0.02 0.08 -0.04 1.64 1.66 2kwnB6 LEU 22 HD13 0.00 0.00 0.07 -0.04 0.93 0.96 2kwnB6 LEU 22 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 2kwnB6 ARG 23 H 0.00 0.10 0.05 -0.55 8.46 8.06 2kwnB6 ARG 23 HA 0.00 0.11 0.18 -0.75 4.34 3.88 2kwnB6 ARG 23 HB2 0.00 0.01 0.08 -0.04 1.90 1.95 2kwnB6 ARG 23 HB3 0.00 0.03 0.06 -0.04 1.80 1.86 2kwnB6 ARG 23 HG2 0.00 0.03 0.00 -0.04 1.67 1.66 2kwnB6 ARG 23 HG3 0.00 -0.06 0.07 -0.04 1.67 1.65 2kwnB6 ARG 23 HD2 0.00 0.00 0.03 -0.04 3.22 3.21 2kwnB6 ARG 23 HD3 0.00 0.02 0.02 -0.04 3.22 3.21