============================================================================= 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 -0.002 -1.862 1.244 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kwnB8 GLY 9 HA2 -0.00 -0.01 0.10 -0.51 4.01 3.59 2kwnB8 GLY 9 HA3 -0.00 -0.07 0.10 -0.51 4.01 3.52 2kwnB8 LEU 10 H -0.00 0.24 0.02 -0.55 8.37 8.08 2kwnB8 LEU 10 HA -0.00 0.01 0.37 -0.75 4.35 3.97 2kwnB8 LEU 10 HB2 -0.00 -0.03 -0.07 -0.04 1.64 1.50 2kwnB8 LEU 10 HB3 -0.00 0.05 0.15 -0.04 1.64 1.79 2kwnB8 LEU 10 HG -0.00 0.06 -0.13 -0.04 1.64 1.53 2kwnB8 LEU 10 HD13 -0.00 -0.00 0.00 -0.04 0.93 0.88 2kwnB8 LEU 10 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.84 2kwnB8 GLY 11 H -0.00 0.27 0.43 -0.55 8.43 8.58 2kwnB8 GLY 11 HA2 -0.00 0.04 0.47 -0.51 4.01 4.01 2kwnB8 GLY 11 HA3 -0.00 -0.06 0.35 -0.51 4.01 3.79 2kwnB8 LYS 12 H -0.00 0.20 -0.23 -0.55 8.42 7.83 2kwnB8 LYS 12 HA -0.00 0.16 0.57 -0.75 4.32 4.29 2kwnB8 LYS 12 HB2 -0.00 0.02 -0.01 -0.04 1.87 1.83 2kwnB8 LYS 12 HB3 -0.00 -0.14 0.12 -0.04 1.79 1.72 2kwnB8 LYS 12 HG2 -0.00 0.03 -0.03 -0.04 1.46 1.42 2kwnB8 LYS 12 HG3 -0.00 -0.02 -0.01 -0.04 1.46 1.38 2kwnB8 LYS 12 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.64 2kwnB8 LYS 12 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.63 2kwnB8 LYS 12 HE2 -0.00 0.02 0.04 -0.04 2.99 3.00 2kwnB8 LYS 12 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 2kwnB8 GLY 13 H -0.00 0.03 0.03 -0.55 8.43 7.94 2kwnB8 GLY 13 HA2 -0.01 -0.08 0.35 -0.51 4.01 3.76 2kwnB8 GLY 13 HA3 -0.01 0.23 0.66 -0.51 4.01 4.39 2kwnB8 GLY 14 H -0.01 0.07 0.12 -0.55 8.43 8.07 2kwnB8 GLY 14 HA2 -0.01 0.14 0.48 -0.51 4.01 4.11 2kwnB8 GLY 14 HA3 -0.01 -0.02 0.33 -0.51 4.01 3.80 2kwnB8 ALA 15 H -0.02 -0.01 -0.07 -0.55 8.40 7.76 2kwnB8 ALA 15 HA -0.03 0.00 0.18 -0.75 4.34 3.75 2kwnB8 ALA 15 HB3 -0.01 0.09 -0.10 -0.04 1.41 1.34 2kwnB8 ARG 17 H -0.07 0.07 0.03 -0.55 8.46 7.94 2kwnB8 ARG 17 HA -0.21 -0.05 0.25 -0.75 4.34 3.57 2kwnB8 ARG 17 HB2 -0.17 -0.01 -0.05 -0.04 1.90 1.62 2kwnB8 ARG 17 HB3 -0.16 -0.05 -0.02 -0.04 1.80 1.53 2kwnB8 ARG 17 HG2 -1.28 0.01 -0.18 -0.04 1.67 0.18 2kwnB8 ARG 17 HG3 -0.58 0.00 -0.05 -0.04 1.67 1.01 2kwnB8 ARG 17 HD2 -0.10 -0.03 -0.03 -0.04 3.22 3.03 2kwnB8 ARG 17 HD3 -0.14 0.00 -0.03 -0.04 3.22 3.01 2kwnB8 HIS 18 H -0.11 0.11 0.08 -0.55 8.41 7.95 2kwnB8 HIS 18 HA 0.00 0.23 0.82 -0.75 4.63 4.93 2kwnB8 HIS 18 HB2 0.00 0.02 0.15 -0.04 3.26 3.40 2kwnB8 HIS 18 HB3 0.00 -0.06 0.18 -0.04 3.20 3.28 2kwnB8 HIS 18 HD2 0.00 0.14 -0.07 -0.04 6.97 7.00 2kwnB8 HIS 18 HE1 0.00 0.01 -0.04 -0.04 7.75 7.68 2kwnB8 ARG 19 H 0.15 0.10 0.11 -0.55 8.46 8.27 2kwnB8 ARG 19 HA 0.04 -0.01 0.41 -0.75 4.34 4.03 2kwnB8 ARG 19 HB2 0.05 -0.01 -0.04 -0.04 1.90 1.85 2kwnB8 ARG 19 HB3 0.03 0.22 0.17 -0.04 1.80 2.18 2kwnB8 ARG 19 HG2 0.02 0.07 0.03 -0.04 1.67 1.74 2kwnB8 ARG 19 HG3 0.02 -0.12 -0.09 -0.04 1.67 1.44 2kwnB8 ARG 19 HD2 0.02 -0.04 0.03 -0.04 3.22 3.20 2kwnB8 ARG 19 HD3 0.02 0.02 0.01 -0.04 3.22 3.24 2kwnB8 LYS 20 H 0.03 0.12 0.03 -0.55 8.42 8.04 2kwnB8 LYS 20 HA 0.02 0.16 0.48 -0.75 4.32 4.22 2kwnB8 LYS 20 HB2 0.01 0.04 0.15 -0.04 1.87 2.04 2kwnB8 LYS 20 HB3 0.02 0.02 0.05 -0.04 1.79 1.84 2kwnB8 LYS 20 HG2 0.01 -0.07 0.09 -0.04 1.46 1.45 2kwnB8 LYS 20 HG3 0.01 0.04 0.10 -0.04 1.46 1.57 2kwnB8 LYS 20 HD2 0.01 0.00 0.03 -0.04 1.69 1.69 2kwnB8 LYS 20 HD3 -0.00 -0.02 0.05 -0.04 1.68 1.67 2kwnB8 LYS 20 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 2kwnB8 LYS 20 HE3 -0.00 0.01 0.03 -0.04 2.99 2.99 2kwnB8 VAL 21 H 0.02 0.39 -0.14 -0.55 8.24 7.96 2kwnB8 VAL 21 HA 0.01 0.21 0.82 -0.75 4.13 4.41 2kwnB8 VAL 21 HB 0.01 0.02 -0.06 -0.04 2.12 2.05 2kwnB8 VAL 21 HG13 0.01 0.01 -0.03 -0.04 0.97 0.92 2kwnB8 VAL 21 HG23 0.01 -0.02 -0.28 -0.04 0.95 0.62 2kwnB8 LEU 22 H 0.01 0.09 0.18 -0.55 8.37 8.10 2kwnB8 LEU 22 HA 0.00 0.09 0.46 -0.75 4.35 4.16 2kwnB8 LEU 22 HB2 0.01 -0.00 0.19 -0.04 1.64 1.79 2kwnB8 LEU 22 HB3 0.00 0.03 0.02 -0.04 1.64 1.65 2kwnB8 LEU 22 HG 0.00 -0.02 0.06 -0.04 1.64 1.64 2kwnB8 LEU 22 HD13 0.01 -0.00 0.13 -0.04 0.93 1.03 2kwnB8 LEU 22 HD23 0.00 0.02 0.06 -0.04 0.89 0.93 2kwnB8 ARG 23 H 0.01 0.10 -0.10 -0.55 8.46 7.91 2kwnB8 ARG 23 HA 0.00 0.20 0.27 -0.75 4.34 4.06 2kwnB8 ARG 23 HB2 0.00 0.15 -0.23 -0.04 1.90 1.78 2kwnB8 ARG 23 HB3 0.00 -0.02 -0.08 -0.04 1.80 1.66 2kwnB8 ARG 23 HG2 0.00 -0.03 0.00 -0.04 1.67 1.61 2kwnB8 ARG 23 HG3 0.00 0.03 0.04 -0.04 1.67 1.70 2kwnB8 ARG 23 HD2 0.00 0.03 -0.02 -0.04 3.22 3.19 2kwnB8 ARG 23 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13