============================================================================= 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 14 0.900 111.645 -17.547 25.952 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p0wP1 LYS 5 HA 0.00 -0.16 0.12 -0.75 4.32 3.52 2p0wP1 LYS 5 HB2 0.00 -0.03 0.01 -0.04 1.87 1.81 2p0wP1 LYS 5 HB3 0.00 0.02 -0.08 -0.04 1.79 1.69 2p0wP1 LYS 5 HG2 0.00 -0.09 0.03 -0.04 1.46 1.36 2p0wP1 LYS 5 HG3 0.00 -0.03 0.01 -0.04 1.46 1.40 2p0wP1 LYS 5 HD2 0.00 -0.01 -0.06 -0.04 1.69 1.58 2p0wP1 LYS 5 HD3 0.00 0.08 -0.06 -0.04 1.68 1.66 2p0wP1 LYS 5 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2p0wP1 LYS 5 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 2p0wP1 GLY 6 H 0.00 0.07 0.06 -0.55 8.43 8.02 2p0wP1 GLY 6 HA2 0.00 0.16 0.30 -0.51 4.01 3.95 2p0wP1 GLY 6 HA3 0.00 -0.07 0.23 -0.51 4.01 3.67 2p0wP1 GLY 7 H 0.00 0.06 0.10 -0.55 8.43 8.06 2p0wP1 GLY 7 HA2 0.00 0.14 0.59 -0.51 4.01 4.24 2p0wP1 GLY 7 HA3 0.00 0.02 0.36 -0.51 4.01 3.88 2p0wP1 LYS 8 H 0.00 0.10 0.13 -0.55 8.42 8.10 2p0wP1 LYS 8 HA 0.00 0.02 0.38 -0.75 4.32 3.96 2p0wP1 LYS 8 HB2 0.00 0.01 0.15 -0.04 1.87 2.00 2p0wP1 LYS 8 HB3 0.00 0.00 0.14 -0.04 1.79 1.89 2p0wP1 LYS 8 HG2 0.00 0.03 -0.15 -0.04 1.46 1.30 2p0wP1 LYS 8 HG3 0.00 -0.01 0.06 -0.04 1.46 1.47 2p0wP1 LYS 8 HD2 0.00 0.00 0.03 -0.04 1.69 1.68 2p0wP1 LYS 8 HD3 0.00 -0.00 0.01 -0.04 1.68 1.65 2p0wP1 LYS 8 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 2p0wP1 LYS 8 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 2p0wP1 GLY 9 H 0.00 0.13 0.20 -0.55 8.43 8.21 2p0wP1 GLY 9 HA2 0.00 -0.00 0.30 -0.51 4.01 3.79 2p0wP1 GLY 9 HA3 0.00 0.06 0.25 -0.51 4.01 3.81 2p0wP1 LEU 10 H 0.00 0.45 -0.17 -0.55 8.37 8.11 2p0wP1 LEU 10 HA 0.00 0.14 0.89 -0.75 4.35 4.62 2p0wP1 LEU 10 HB2 0.00 0.02 -0.02 -0.04 1.64 1.60 2p0wP1 LEU 10 HB3 0.00 -0.12 -0.05 -0.04 1.64 1.43 2p0wP1 LEU 10 HG 0.00 0.21 -0.43 -0.04 1.64 1.38 2p0wP1 LEU 10 HD13 0.00 -0.04 -0.07 -0.04 0.93 0.78 2p0wP1 LEU 10 HD23 0.00 0.04 -0.11 -0.04 0.89 0.78 2p0wP1 GLY 11 H -0.00 0.18 0.14 -0.55 8.43 8.20 2p0wP1 GLY 11 HA2 -0.00 0.22 0.88 -0.51 4.01 4.61 2p0wP1 GLY 11 HA3 -0.00 0.06 0.35 -0.51 4.01 3.90 2p0wP1 LYS 12 H -0.00 0.07 -0.04 -0.55 8.42 7.89 2p0wP1 LYS 12 HA -0.00 0.24 0.88 -0.75 4.32 4.68 2p0wP1 LYS 12 HB2 -0.00 -0.01 0.12 -0.04 1.87 1.94 2p0wP1 LYS 12 HB3 -0.00 0.05 0.17 -0.04 1.79 1.97 2p0wP1 LYS 12 HG2 -0.00 0.10 -0.38 -0.04 1.46 1.14 2p0wP1 LYS 12 HG3 -0.00 -0.02 -0.07 -0.04 1.46 1.32 2p0wP1 LYS 12 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 2p0wP1 LYS 12 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.62 2p0wP1 LYS 12 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 2p0wP1 LYS 12 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96 2p0wP1 GLY 13 H -0.00 0.15 -0.30 -0.55 8.43 7.73 2p0wP1 GLY 13 HA2 0.00 0.14 0.40 -0.51 4.01 4.04 2p0wP1 GLY 13 HA3 0.00 -0.05 0.08 -0.51 4.01 3.53 2p0wP1 GLY 14 H -0.00 -0.03 -0.46 -0.55 8.43 7.39 2p0wP1 GLY 14 HA2 0.00 0.26 0.55 -0.51 4.01 4.31 2p0wP1 GLY 14 HA3 -0.00 -0.04 0.25 -0.51 4.01 3.71 2p0wP1 ALA 15 H 0.00 0.09 0.10 -0.55 8.40 8.04 2p0wP1 ALA 15 HA 0.02 0.09 0.45 -0.75 4.34 4.15 2p0wP1 ALA 15 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 2p0wP1 LYS 16 H -0.00 0.11 0.15 -0.55 8.42 8.12 2p0wP1 LYS 16 HA -0.10 0.07 0.63 -0.75 4.32 4.17 2p0wP1 LYS 16 HB2 -0.16 -0.03 0.05 -0.04 1.87 1.70 2p0wP1 LYS 16 HB3 -0.26 0.06 0.04 -0.04 1.79 1.60 2p0wP1 LYS 16 HG2 -0.04 0.02 0.03 -0.04 1.46 1.43 2p0wP1 LYS 16 HG3 -0.00 0.03 0.06 -0.04 1.46 1.50 2p0wP1 LYS 16 HD2 0.01 -0.00 0.01 -0.04 1.69 1.67 2p0wP1 LYS 16 HD3 -0.03 -0.01 0.03 -0.04 1.68 1.63 2p0wP1 LYS 16 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 2p0wP1 LYS 16 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 2p0wP1 ARG 17 H -0.17 0.11 0.14 -0.55 8.46 7.99 2p0wP1 ARG 17 HA -0.14 0.14 0.74 -0.75 4.34 4.33 2p0wP1 ARG 17 HB2 -0.07 0.05 0.06 -0.04 1.90 1.90 2p0wP1 ARG 17 HB3 -0.09 -0.02 0.10 -0.04 1.80 1.75 2p0wP1 ARG 17 HG2 -0.04 -0.10 -0.28 -0.04 1.67 1.21 2p0wP1 ARG 17 HG3 -0.03 0.02 -0.04 -0.04 1.67 1.58 2p0wP1 ARG 17 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.11 2p0wP1 ARG 17 HD3 -0.02 0.03 -0.02 -0.04 3.22 3.16 2p0wP1 HIS 18 H -0.00 0.21 -0.03 -0.55 8.41 8.03 2p0wP1 HIS 18 HA 0.00 0.18 0.78 -0.75 4.63 4.84 2p0wP1 HIS 18 HB2 0.00 -0.01 0.16 -0.04 3.26 3.37 2p0wP1 HIS 18 HB3 0.00 0.04 0.06 -0.04 3.20 3.25 2p0wP1 HIS 18 HD2 0.00 0.02 -0.07 -0.04 6.97 6.87 2p0wP1 HIS 18 HE1 0.00 -0.02 -0.05 -0.04 7.75 7.64 2p0wP1 ARG 19 H 0.02 0.17 -0.14 -0.55 8.46 7.95 2p0wP1 ARG 19 HA 0.03 0.12 0.33 -0.75 4.34 4.06 2p0wP1 ARG 19 HB2 0.01 0.02 0.05 -0.04 1.90 1.94 2p0wP1 ARG 19 HB3 0.01 0.04 0.05 -0.04 1.80 1.86 2p0wP1 ARG 19 HG2 0.01 0.03 -0.01 -0.04 1.67 1.65 2p0wP1 ARG 19 HG3 -0.00 -0.04 -0.05 -0.04 1.67 1.53 2p0wP1 ARG 19 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.18 2p0wP1 ARG 19 HD3 0.00 0.01 0.00 -0.04 3.22 3.20