============================================================================= 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 -0.072 -2.174 2.084 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kwnB15 GLY 9 HA2 -0.00 -0.03 0.20 -0.51 4.01 3.67 2kwnB15 GLY 9 HA3 -0.00 -0.07 0.15 -0.51 4.01 3.58 2kwnB15 LEU 10 H -0.00 0.12 0.10 -0.55 8.37 8.04 2kwnB15 LEU 10 HA -0.00 0.03 0.49 -0.75 4.35 4.12 2kwnB15 LEU 10 HB2 -0.00 0.05 0.12 -0.04 1.64 1.77 2kwnB15 LEU 10 HB3 -0.00 -0.12 0.10 -0.04 1.64 1.58 2kwnB15 LEU 10 HG -0.00 0.01 0.04 -0.04 1.64 1.65 2kwnB15 LEU 10 HD13 -0.00 0.00 0.02 -0.04 0.93 0.91 2kwnB15 LEU 10 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.86 2kwnB15 GLY 11 H -0.00 0.07 0.16 -0.55 8.43 8.12 2kwnB15 GLY 11 HA2 -0.00 0.25 0.82 -0.51 4.01 4.57 2kwnB15 GLY 11 HA3 -0.00 0.02 0.33 -0.51 4.01 3.85 2kwnB15 LYS 12 H -0.00 0.04 0.02 -0.55 8.42 7.92 2kwnB15 LYS 12 HA -0.00 0.16 0.86 -0.75 4.32 4.58 2kwnB15 LYS 12 HB2 -0.00 -0.03 0.07 -0.04 1.87 1.87 2kwnB15 LYS 12 HB3 -0.00 0.11 0.06 -0.04 1.79 1.92 2kwnB15 LYS 12 HG2 -0.00 0.06 -0.02 -0.04 1.46 1.46 2kwnB15 LYS 12 HG3 -0.00 -0.16 -0.01 -0.04 1.46 1.24 2kwnB15 LYS 12 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.65 2kwnB15 LYS 12 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 2kwnB15 LYS 12 HE2 -0.00 0.07 0.01 -0.04 2.99 3.03 2kwnB15 LYS 12 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 2kwnB15 GLY 13 H -0.00 0.11 0.17 -0.55 8.43 8.17 2kwnB15 GLY 13 HA2 -0.00 0.12 0.69 -0.51 4.01 4.31 2kwnB15 GLY 13 HA3 -0.00 0.04 0.29 -0.51 4.01 3.82 2kwnB15 GLY 14 H -0.00 0.09 0.08 -0.55 8.43 8.05 2kwnB15 GLY 14 HA2 -0.01 0.12 0.45 -0.51 4.01 4.06 2kwnB15 GLY 14 HA3 -0.01 -0.04 0.40 -0.51 4.01 3.86 2kwnB15 ALA 15 H -0.01 0.09 0.07 -0.55 8.40 8.00 2kwnB15 ALA 15 HA -0.02 0.21 0.50 -0.75 4.34 4.28 2kwnB15 ALA 15 HB3 -0.03 0.01 0.05 -0.04 1.41 1.40 2kwnB15 ARG 17 H -0.10 0.10 0.07 -0.55 8.46 7.98 2kwnB15 ARG 17 HA -0.32 -0.03 0.25 -0.75 4.34 3.49 2kwnB15 ARG 17 HB2 -0.14 -0.01 -0.07 -0.04 1.90 1.63 2kwnB15 ARG 17 HB3 -0.12 -0.01 0.02 -0.04 1.80 1.65 2kwnB15 ARG 17 HG2 -0.09 0.01 -0.02 -0.04 1.67 1.54 2kwnB15 ARG 17 HG3 -0.60 0.02 -0.09 -0.04 1.67 0.96 2kwnB15 ARG 17 HD2 -0.23 -0.01 -0.05 -0.04 3.22 2.89 2kwnB15 ARG 17 HD3 -0.45 0.01 -0.01 -0.04 3.22 2.73 2kwnB15 HIS 18 H -0.09 0.14 0.12 -0.55 8.41 8.03 2kwnB15 HIS 18 HA 0.00 0.20 0.79 -0.75 4.63 4.87 2kwnB15 HIS 18 HB2 0.00 0.05 0.11 -0.04 3.26 3.38 2kwnB15 HIS 18 HB3 0.00 -0.06 0.20 -0.04 3.20 3.29 2kwnB15 HIS 18 HD2 0.00 0.06 0.00 -0.04 6.97 6.99 2kwnB15 HIS 18 HE1 0.00 0.01 -0.05 -0.04 7.75 7.67 2kwnB15 ARG 19 H 0.14 0.14 0.12 -0.55 8.46 8.31 2kwnB15 ARG 19 HA 0.04 -0.00 0.39 -0.75 4.34 4.02 2kwnB15 ARG 19 HB2 0.05 -0.11 -0.14 -0.04 1.90 1.65 2kwnB15 ARG 19 HB3 0.03 0.31 0.34 -0.04 1.80 2.44 2kwnB15 ARG 19 HG2 0.02 -0.02 0.03 -0.04 1.67 1.66 2kwnB15 ARG 19 HG3 0.02 0.19 0.03 -0.04 1.67 1.86 2kwnB15 ARG 19 HD2 0.02 -0.04 0.13 -0.04 3.22 3.28 2kwnB15 ARG 19 HD3 0.02 -0.04 0.04 -0.04 3.22 3.20 2kwnB15 LYS 20 H 0.05 0.13 -0.82 -0.55 8.42 7.22 2kwnB15 LYS 20 HA 0.02 0.06 0.21 -0.75 4.32 3.86 2kwnB15 LYS 20 HB2 0.02 -0.18 0.14 -0.04 1.87 1.80 2kwnB15 LYS 20 HB3 0.03 0.00 -0.06 -0.04 1.79 1.72 2kwnB15 LYS 20 HG2 0.02 0.11 -0.63 -0.04 1.46 0.92 2kwnB15 LYS 20 HG3 0.01 -0.05 -0.07 -0.04 1.46 1.31 2kwnB15 LYS 20 HD2 0.01 -0.06 -0.02 -0.04 1.69 1.58 2kwnB15 LYS 20 HD3 0.01 -0.00 -0.08 -0.04 1.68 1.57 2kwnB15 LYS 20 HE2 0.00 0.01 -0.04 -0.04 2.99 2.93 2kwnB15 LYS 20 HE3 0.00 0.00 -0.04 -0.04 2.99 2.91 2kwnB15 VAL 21 H 0.01 -0.02 0.13 -0.55 8.24 7.81 2kwnB15 VAL 21 HA 0.01 0.11 0.41 -0.75 4.13 3.91 2kwnB15 VAL 21 HB 0.01 0.18 -0.17 -0.04 2.12 2.09 2kwnB15 VAL 21 HG13 0.01 0.01 -0.09 -0.04 0.97 0.85 2kwnB15 VAL 21 HG23 0.00 -0.01 0.13 -0.04 0.95 1.03 2kwnB15 LEU 22 H 0.01 -0.04 0.13 -0.55 8.37 7.92 2kwnB15 LEU 22 HA 0.00 -0.02 0.38 -0.75 4.35 3.96 2kwnB15 LEU 22 HB2 0.00 0.30 -0.05 -0.04 1.64 1.85 2kwnB15 LEU 22 HB3 0.00 -0.00 0.08 -0.04 1.64 1.67 2kwnB15 LEU 22 HG 0.00 0.04 -0.05 -0.04 1.64 1.59 2kwnB15 LEU 22 HD13 0.00 -0.01 0.04 -0.04 0.93 0.93 2kwnB15 LEU 22 HD23 0.00 0.00 -0.16 -0.04 0.89 0.69 2kwnB15 ARG 23 H 0.00 0.13 0.06 -0.55 8.46 8.10 2kwnB15 ARG 23 HA 0.00 0.21 0.48 -0.75 4.34 4.28 2kwnB15 ARG 23 HB2 0.00 0.01 0.10 -0.04 1.90 1.96 2kwnB15 ARG 23 HB3 0.00 0.05 0.06 -0.04 1.80 1.87 2kwnB15 ARG 23 HG2 0.00 0.05 -0.06 -0.04 1.67 1.62 2kwnB15 ARG 23 HG3 0.00 -0.09 -0.03 -0.04 1.67 1.51 2kwnB15 ARG 23 HD2 0.00 0.00 -0.01 -0.04 3.22 3.17 2kwnB15 ARG 23 HD3 0.00 -0.00 0.02 -0.04 3.22 3.20