============================================================================= 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 -0.609 -2.091 1.012 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kwnB1 GLY 9 HA2 0.00 -0.01 0.16 -0.51 4.01 3.65 2kwnB1 GLY 9 HA3 0.00 -0.03 0.14 -0.51 4.01 3.61 2kwnB1 LEU 10 H 0.00 0.21 0.12 -0.55 8.37 8.15 2kwnB1 LEU 10 HA -0.00 0.18 0.76 -0.75 4.35 4.53 2kwnB1 LEU 10 HB2 -0.00 -0.03 0.10 -0.04 1.64 1.67 2kwnB1 LEU 10 HB3 -0.00 -0.05 0.10 -0.04 1.64 1.64 2kwnB1 LEU 10 HG -0.00 0.02 -0.03 -0.04 1.64 1.59 2kwnB1 LEU 10 HD13 -0.00 0.00 0.00 -0.04 0.93 0.90 2kwnB1 LEU 10 HD23 -0.00 0.03 -0.04 -0.04 0.89 0.83 2kwnB1 GLY 11 H -0.00 0.18 0.10 -0.55 8.43 8.16 2kwnB1 GLY 11 HA2 -0.00 0.20 0.69 -0.51 4.01 4.39 2kwnB1 GLY 11 HA3 -0.00 0.06 0.34 -0.51 4.01 3.90 2kwnB1 LYS 12 H -0.00 0.05 -0.52 -0.55 8.42 7.39 2kwnB1 LYS 12 HA -0.00 0.13 0.46 -0.75 4.32 4.15 2kwnB1 LYS 12 HB2 -0.00 0.08 -0.09 -0.04 1.87 1.82 2kwnB1 LYS 12 HB3 -0.00 -0.02 0.02 -0.04 1.79 1.74 2kwnB1 LYS 12 HG2 -0.00 -0.03 -0.04 -0.04 1.46 1.35 2kwnB1 LYS 12 HG3 -0.00 -0.07 -0.09 -0.04 1.46 1.26 2kwnB1 LYS 12 HD2 -0.00 0.04 -0.08 -0.04 1.69 1.61 2kwnB1 LYS 12 HD3 -0.00 0.00 -0.02 -0.04 1.68 1.62 2kwnB1 LYS 12 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.89 2kwnB1 LYS 12 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.95 2kwnB1 GLY 13 H -0.00 0.02 -0.13 -0.55 8.43 7.77 2kwnB1 GLY 13 HA2 -0.01 -0.09 0.33 -0.51 4.01 3.73 2kwnB1 GLY 13 HA3 -0.01 0.19 0.27 -0.51 4.01 3.95 2kwnB1 GLY 14 H -0.01 0.08 0.07 -0.55 8.43 8.03 2kwnB1 GLY 14 HA2 -0.01 0.12 0.35 -0.51 4.01 3.96 2kwnB1 GLY 14 HA3 -0.01 -0.02 0.30 -0.51 4.01 3.77 2kwnB1 ALA 15 H -0.02 -0.07 -0.40 -0.55 8.40 7.37 2kwnB1 ALA 15 HA -0.02 0.25 0.58 -0.75 4.34 4.40 2kwnB1 ALA 15 HB3 -0.03 0.01 -0.01 -0.04 1.41 1.34 2kwnB1 ARG 17 H -0.09 0.01 0.07 -0.55 8.46 7.90 2kwnB1 ARG 17 HA -0.26 -0.07 0.21 -0.75 4.34 3.46 2kwnB1 ARG 17 HB2 -0.07 -0.04 0.07 -0.04 1.90 1.82 2kwnB1 ARG 17 HB3 -0.04 0.06 -0.04 -0.04 1.80 1.74 2kwnB1 ARG 17 HG2 0.02 0.04 -0.05 -0.04 1.67 1.64 2kwnB1 ARG 17 HG3 0.00 -0.05 -0.02 -0.04 1.67 1.56 2kwnB1 ARG 17 HD2 0.13 0.04 0.02 -0.04 3.22 3.37 2kwnB1 ARG 17 HD3 -0.34 -0.07 0.09 -0.04 3.22 2.86 2kwnB1 HIS 18 H -0.43 0.05 0.06 -0.55 8.41 7.54 2kwnB1 HIS 18 HA 0.00 0.10 0.42 -0.75 4.63 4.39 2kwnB1 HIS 18 HB2 0.00 0.06 0.16 -0.04 3.26 3.44 2kwnB1 HIS 18 HB3 0.00 -0.00 0.19 -0.04 3.20 3.35 2kwnB1 HIS 18 HD2 0.00 0.03 0.01 -0.04 6.97 6.97 2kwnB1 HIS 18 HE1 0.00 0.03 0.02 -0.04 7.75 7.76 2kwnB1 ARG 19 H 0.15 0.12 0.08 -0.55 8.46 8.25 2kwnB1 ARG 19 HA 0.04 0.01 0.34 -0.75 4.34 3.98 2kwnB1 ARG 19 HB2 0.05 -0.05 -0.63 -0.04 1.90 1.22 2kwnB1 ARG 19 HB3 0.03 0.10 0.01 -0.04 1.80 1.89 2kwnB1 ARG 19 HG2 0.03 -0.02 0.06 -0.04 1.67 1.69 2kwnB1 ARG 19 HG3 0.03 -0.03 -0.07 -0.04 1.67 1.55 2kwnB1 ARG 19 HD2 0.01 -0.02 -0.05 -0.04 3.22 3.13 2kwnB1 ARG 19 HD3 0.01 0.04 -0.11 -0.04 3.22 3.12 2kwnB1 LYS 20 H 0.05 0.16 -0.77 -0.55 8.42 7.30 2kwnB1 LYS 20 HA 0.02 0.00 0.27 -0.75 4.32 3.85 2kwnB1 LYS 20 HB2 0.02 -0.07 -0.03 -0.04 1.87 1.75 2kwnB1 LYS 20 HB3 0.03 -0.04 -0.09 -0.04 1.79 1.66 2kwnB1 LYS 20 HG2 0.02 0.14 -0.41 -0.04 1.46 1.17 2kwnB1 LYS 20 HG3 0.01 -0.03 0.12 -0.04 1.46 1.53 2kwnB1 LYS 20 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 2kwnB1 LYS 20 HD3 0.02 -0.03 -0.08 -0.04 1.68 1.54 2kwnB1 LYS 20 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 2kwnB1 LYS 20 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 2kwnB1 VAL 21 H 0.01 0.18 -0.08 -0.55 8.24 7.79 2kwnB1 VAL 21 HA 0.01 0.20 0.89 -0.75 4.13 4.48 2kwnB1 VAL 21 HB 0.01 0.02 -0.06 -0.04 2.12 2.04 2kwnB1 VAL 21 HG13 0.00 0.01 0.09 -0.04 0.97 1.03 2kwnB1 VAL 21 HG23 0.00 0.01 -0.01 -0.04 0.95 0.91 2kwnB1 LEU 22 H 0.01 0.23 -0.13 -0.55 8.37 7.93 2kwnB1 LEU 22 HA 0.00 -0.06 0.33 -0.75 4.35 3.88 2kwnB1 LEU 22 HB2 0.00 -0.04 -0.05 -0.04 1.64 1.51 2kwnB1 LEU 22 HB3 0.00 0.24 0.06 -0.04 1.64 1.91 2kwnB1 LEU 22 HG 0.00 0.04 -0.07 -0.04 1.64 1.57 2kwnB1 LEU 22 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 2kwnB1 LEU 22 HD23 0.00 -0.00 -0.00 -0.04 0.89 0.85 2kwnB1 ARG 23 H 0.01 0.05 -0.07 -0.55 8.46 7.90 2kwnB1 ARG 23 HA 0.01 0.02 0.14 -0.75 4.34 3.75 2kwnB1 ARG 23 HB2 0.00 0.27 -0.12 -0.04 1.90 2.01 2kwnB1 ARG 23 HB3 0.00 0.00 0.06 -0.04 1.80 1.82 2kwnB1 ARG 23 HG2 0.00 -0.01 -0.02 -0.04 1.67 1.60 2kwnB1 ARG 23 HG3 0.00 -0.06 -0.18 -0.04 1.67 1.38 2kwnB1 ARG 23 HD2 0.00 0.00 -0.02 -0.04 3.22 3.16 2kwnB1 ARG 23 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.13