============================================================================= 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 -0.682 -2.644 0.986 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kwnB7 GLY 9 HA2 -0.00 -0.14 0.14 -0.51 4.01 3.50 2kwnB7 GLY 9 HA3 -0.00 0.05 0.03 -0.51 4.01 3.58 2kwnB7 LEU 10 H -0.00 0.08 0.01 -0.55 8.37 7.91 2kwnB7 LEU 10 HA -0.00 0.11 0.39 -0.75 4.35 4.10 2kwnB7 LEU 10 HB2 -0.00 -0.09 0.03 -0.04 1.64 1.54 2kwnB7 LEU 10 HB3 -0.00 0.01 0.03 -0.04 1.64 1.64 2kwnB7 LEU 10 HG -0.00 -0.01 0.05 -0.04 1.64 1.64 2kwnB7 LEU 10 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.88 2kwnB7 LEU 10 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.86 2kwnB7 GLY 11 H -0.00 -0.04 -0.42 -0.55 8.43 7.42 2kwnB7 GLY 11 HA2 -0.00 0.27 0.85 -0.51 4.01 4.62 2kwnB7 GLY 11 HA3 -0.00 -0.12 0.25 -0.51 4.01 3.63 2kwnB7 LYS 12 H -0.00 -0.04 0.04 -0.55 8.42 7.87 2kwnB7 LYS 12 HA -0.00 0.30 0.89 -0.75 4.32 4.75 2kwnB7 LYS 12 HB2 -0.00 -0.09 0.07 -0.04 1.87 1.81 2kwnB7 LYS 12 HB3 -0.00 0.03 0.01 -0.04 1.79 1.79 2kwnB7 LYS 12 HG2 -0.00 0.13 -0.11 -0.04 1.46 1.44 2kwnB7 LYS 12 HG3 -0.00 -0.08 -0.33 -0.04 1.46 1.01 2kwnB7 LYS 12 HD2 0.00 -0.04 -0.03 -0.04 1.69 1.59 2kwnB7 LYS 12 HD3 0.00 0.01 -0.02 -0.04 1.68 1.62 2kwnB7 LYS 12 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 2kwnB7 LYS 12 HE3 0.00 0.04 -0.04 -0.04 2.99 2.95 2kwnB7 GLY 13 H -0.00 -0.03 0.06 -0.55 8.43 7.91 2kwnB7 GLY 13 HA2 -0.00 0.25 0.82 -0.51 4.01 4.56 2kwnB7 GLY 13 HA3 -0.00 0.00 0.34 -0.51 4.01 3.85 2kwnB7 GLY 14 H -0.00 0.12 0.17 -0.55 8.43 8.17 2kwnB7 GLY 14 HA2 -0.01 0.20 0.87 -0.51 4.01 4.56 2kwnB7 GLY 14 HA3 -0.01 0.06 0.32 -0.51 4.01 3.87 2kwnB7 ALA 15 H -0.02 0.19 0.14 -0.55 8.40 8.16 2kwnB7 ALA 15 HA -0.02 0.25 0.77 -0.75 4.34 4.59 2kwnB7 ALA 15 HB3 -0.01 0.03 -0.00 -0.04 1.41 1.38 2kwnB7 ARG 17 H -0.11 0.06 0.04 -0.55 8.46 7.90 2kwnB7 ARG 17 HA -0.28 -0.02 0.28 -0.75 4.34 3.57 2kwnB7 ARG 17 HB2 -0.04 0.01 -0.17 -0.04 1.90 1.67 2kwnB7 ARG 17 HB3 -0.03 -0.05 0.11 -0.04 1.80 1.80 2kwnB7 ARG 17 HG2 0.12 0.00 -0.03 -0.04 1.67 1.72 2kwnB7 ARG 17 HG3 0.26 0.03 -0.15 -0.04 1.67 1.77 2kwnB7 ARG 17 HD2 0.29 -0.01 -0.07 -0.04 3.22 3.39 2kwnB7 ARG 17 HD3 0.05 0.02 -0.08 -0.04 3.22 3.17 2kwnB7 HIS 18 H -0.00 0.16 0.10 -0.55 8.41 8.11 2kwnB7 HIS 18 HA 0.00 0.16 0.64 -0.75 4.63 4.67 2kwnB7 HIS 18 HB2 0.00 0.04 0.08 -0.04 3.26 3.34 2kwnB7 HIS 18 HB3 0.00 -0.07 0.21 -0.04 3.20 3.29 2kwnB7 HIS 18 HD2 0.00 -0.03 0.06 -0.04 6.97 6.95 2kwnB7 HIS 18 HE1 0.00 -0.01 -0.06 -0.04 7.75 7.63 2kwnB7 ARG 19 H 0.15 0.16 0.12 -0.55 8.46 8.34 2kwnB7 ARG 19 HA 0.04 0.00 0.35 -0.75 4.34 3.99 2kwnB7 ARG 19 HB2 0.05 -0.11 -0.20 -0.04 1.90 1.60 2kwnB7 ARG 19 HB3 0.03 0.26 0.30 -0.04 1.80 2.35 2kwnB7 ARG 19 HG2 0.02 0.09 0.09 -0.04 1.67 1.83 2kwnB7 ARG 19 HG3 0.02 -0.05 0.10 -0.04 1.67 1.69 2kwnB7 ARG 19 HD2 0.02 -0.04 0.00 -0.04 3.22 3.16 2kwnB7 ARG 19 HD3 0.02 0.04 0.02 -0.04 3.22 3.26 2kwnB7 LYS 20 H 0.05 -0.02 -0.79 -0.55 8.42 7.10 2kwnB7 LYS 20 HA 0.02 0.03 0.21 -0.75 4.32 3.83 2kwnB7 LYS 20 HB2 0.02 -0.05 0.15 -0.04 1.87 1.95 2kwnB7 LYS 20 HB3 0.03 -0.05 -0.06 -0.04 1.79 1.67 2kwnB7 LYS 20 HG2 0.02 0.12 -0.69 -0.04 1.46 0.87 2kwnB7 LYS 20 HG3 0.01 0.06 -0.17 -0.04 1.46 1.32 2kwnB7 LYS 20 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 2kwnB7 LYS 20 HD3 0.02 -0.06 -0.10 -0.04 1.68 1.50 2kwnB7 LYS 20 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.89 2kwnB7 LYS 20 HE3 0.01 -0.02 -0.11 -0.04 2.99 2.83 2kwnB7 VAL 21 H 0.01 0.14 0.16 -0.55 8.24 8.00 2kwnB7 VAL 21 HA 0.01 0.22 0.91 -0.75 4.13 4.51 2kwnB7 VAL 21 HB 0.00 0.04 -0.08 -0.04 2.12 2.04 2kwnB7 VAL 21 HG13 0.00 -0.00 -0.18 -0.04 0.97 0.75 2kwnB7 VAL 21 HG23 0.00 -0.02 -0.01 -0.04 0.95 0.88 2kwnB7 LEU 22 H 0.01 0.19 0.10 -0.55 8.37 8.12 2kwnB7 LEU 22 HA 0.00 0.10 0.69 -0.75 4.35 4.39 2kwnB7 LEU 22 HB2 0.00 0.04 0.11 -0.04 1.64 1.75 2kwnB7 LEU 22 HB3 0.00 0.00 0.20 -0.04 1.64 1.80 2kwnB7 LEU 22 HG 0.00 0.02 0.02 -0.04 1.64 1.64 2kwnB7 LEU 22 HD13 0.00 0.00 0.01 -0.04 0.93 0.90 2kwnB7 LEU 22 HD23 0.00 -0.01 -0.16 -0.04 0.89 0.68 2kwnB7 ARG 23 H 0.00 0.28 0.10 -0.55 8.46 8.30 2kwnB7 ARG 23 HA 0.00 0.25 0.72 -0.75 4.34 4.56 2kwnB7 ARG 23 HB2 0.00 0.03 0.02 -0.04 1.90 1.91 2kwnB7 ARG 23 HB3 0.00 0.01 0.03 -0.04 1.80 1.81 2kwnB7 ARG 23 HG2 0.00 -0.08 -0.59 -0.04 1.67 0.97 2kwnB7 ARG 23 HG3 0.00 -0.00 -0.11 -0.04 1.67 1.52 2kwnB7 ARG 23 HD2 0.00 0.14 -0.01 -0.04 3.22 3.31 2kwnB7 ARG 23 HD3 0.00 -0.02 -0.10 -0.04 3.22 3.07