============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 8 1.000 -11.965 -7.957 12.807 -99.200 -91.000 HIS 12 0.900 -13.578 -6.503 8.602 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j81A1 LYS 1 HA 0.00 -0.02 0.17 -0.75 4.32 3.72 1j81A1 LYS 1 HB2 0.00 0.02 0.07 -0.04 1.87 1.93 1j81A1 LYS 1 HB3 0.00 -0.36 0.19 -0.04 1.79 1.59 1j81A1 LYS 1 HG2 0.00 -0.00 -0.02 -0.04 1.46 1.40 1j81A1 LYS 1 HG3 0.00 0.01 0.02 -0.04 1.46 1.45 1j81A1 LYS 1 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 1j81A1 LYS 1 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 1j81A1 LYS 1 HE2 0.00 -0.03 0.03 -0.04 2.99 2.95 1j81A1 LYS 1 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 1j81A1 GLU 2 H 0.00 0.13 0.06 -0.55 8.60 8.25 1j81A1 GLU 2 HA 0.01 0.08 0.81 -0.75 4.29 4.44 1j81A1 GLU 2 HB2 0.00 0.00 0.07 -0.04 2.09 2.12 1j81A1 GLU 2 HB3 0.01 0.01 0.14 -0.04 1.99 2.10 1j81A1 GLU 2 HG2 0.02 0.07 -0.12 -0.04 2.34 2.26 1j81A1 GLU 2 HG3 0.01 -0.01 -0.03 -0.04 2.34 2.26 1j81A1 THR 3 H 0.01 0.14 0.20 -0.55 8.28 8.09 1j81A1 THR 3 HA 0.01 0.19 0.47 -0.75 4.39 4.31 1j81A1 THR 3 HB 0.01 -0.04 0.19 -0.04 4.32 4.44 1j81A1 THR 3 HG23 0.01 0.07 0.08 -0.04 1.22 1.34 1j81A1 ALA 4 H 0.02 0.20 0.18 -0.55 8.40 8.25 1j81A1 ALA 4 HA 0.05 0.16 0.43 -0.75 4.34 4.23 1j81A1 ALA 4 HB3 0.03 0.04 0.11 -0.04 1.41 1.54 1j81A1 ALA 5 H 0.03 0.09 -0.07 -0.55 8.40 7.90 1j81A1 ALA 5 HA 0.05 0.14 0.50 -0.75 4.34 4.27 1j81A1 ALA 5 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 1j81A1 ALA 6 H 0.04 0.04 -0.31 -0.55 8.40 7.62 1j81A1 ALA 6 HA 0.05 0.10 0.43 -0.75 4.34 4.16 1j81A1 ALA 6 HB3 0.02 0.05 0.08 -0.04 1.41 1.52 1j81A1 LYS 7 H 0.05 0.47 -0.22 -0.55 8.42 8.17 1j81A1 LYS 7 HA 0.00 0.04 0.39 -0.75 4.32 3.99 1j81A1 LYS 7 HB2 0.02 0.08 0.04 -0.04 1.87 1.97 1j81A1 LYS 7 HB3 0.06 0.09 0.08 -0.04 1.79 1.99 1j81A1 LYS 7 HG2 -0.01 -0.01 -0.14 -0.04 1.46 1.25 1j81A1 LYS 7 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 1j81A1 LYS 7 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 1j81A1 LYS 7 HD3 0.03 -0.00 -0.03 -0.04 1.68 1.64 1j81A1 LYS 7 HE2 0.03 -0.00 -0.04 -0.04 2.99 2.94 1j81A1 LYS 7 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.90 1j81A1 PHE 8 H 0.21 0.34 -0.31 -0.55 8.34 8.03 1j81A1 PHE 8 HA 0.08 0.05 0.40 -0.75 4.62 4.39 1j81A1 PHE 8 HB2 0.07 0.03 0.12 -0.04 3.15 3.34 1j81A1 PHE 8 HB3 0.05 0.09 0.15 -0.04 3.06 3.31 1j81A1 PHE 8 HD2 0.10 0.02 -0.15 -0.04 7.28 7.20 1j81A1 PHE 8 HE2 -0.01 0.00 -0.06 -0.04 7.38 7.26 1j81A1 PHE 8 HZ -0.02 0.01 -0.05 -0.04 7.32 7.23 1j81A1 GLU 9 H 0.20 0.38 -0.26 -0.55 8.60 8.38 1j81A1 GLU 9 HA 0.11 -0.02 0.43 -0.75 4.29 4.06 1j81A1 GLU 9 HB2 0.07 0.18 0.22 -0.04 2.09 2.51 1j81A1 GLU 9 HB3 0.06 -0.03 0.03 -0.04 1.99 2.01 1j81A1 GLU 9 HG2 0.15 -0.05 0.04 -0.04 2.34 2.44 1j81A1 GLU 9 HG3 0.23 0.07 0.09 -0.04 2.34 2.69 1j81A1 ARG 10 H -0.01 0.40 -0.11 -0.55 8.46 8.19 1j81A1 ARG 10 HA -0.04 0.06 0.45 -0.75 4.34 4.06 1j81A1 ARG 10 HB2 -0.02 -0.05 0.09 -0.04 1.90 1.88 1j81A1 ARG 10 HB3 -0.05 0.03 0.14 -0.04 1.80 1.88 1j81A1 ARG 10 HG2 -0.07 0.05 -0.24 -0.04 1.67 1.36 1j81A1 ARG 10 HG3 -0.04 -0.01 0.04 -0.04 1.67 1.62 1j81A1 ARG 10 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1j81A1 ARG 10 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.11 1j81A1 GLN 11 H -0.21 0.44 -0.20 -0.55 8.47 7.95 1j81A1 GLN 11 HA -0.24 0.09 0.58 -0.75 4.36 4.03 1j81A1 GLN 11 HB2 -0.61 0.09 0.16 -0.04 2.15 1.75 1j81A1 GLN 11 HB3 -0.88 -0.06 -0.01 -0.04 2.02 1.04 1j81A1 GLN 11 HG2 -0.18 -0.03 0.01 -0.04 2.40 2.16 1j81A1 GLN 11 HG3 -0.16 0.06 0.05 -0.04 2.39 2.29 1j81A1 GLN 11 HE21 -0.04 -0.03 -0.02 -0.04 6.97 6.84 1j81A1 GLN 11 HE22 -0.07 -0.01 -0.01 -0.04 7.69 7.56 1j81A1 HIS 12 H -0.38 0.44 -0.04 -0.55 8.41 7.88 1j81A1 HIS 12 HA -0.18 0.25 1.08 -0.75 4.63 5.03 1j81A1 HIS 12 HB2 -0.92 0.01 0.00 -0.04 3.26 2.31 1j81A1 HIS 12 HB3 -0.33 -0.06 0.09 -0.04 3.20 2.85 1j81A1 HIS 12 HD2 -0.15 0.06 -0.07 -0.04 6.97 6.77 1j81A1 HIS 12 HE1 -0.06 -0.04 -0.04 -0.04 7.75 7.56 1j81A1 MET 13 H -0.10 0.44 0.09 -0.55 8.47 8.35 1j81A1 MET 13 HA 0.01 0.07 0.79 -0.75 4.52 4.63 1j81A1 MET 13 HB2 0.01 0.31 0.28 -0.04 2.15 2.71 1j81A1 MET 13 HB3 0.03 -0.13 0.01 -0.04 2.03 1.91 1j81A1 MET 13 HG2 0.12 -0.01 0.00 -0.04 2.63 2.70 1j81A1 MET 13 HG3 0.12 -0.05 0.02 -0.04 2.56 2.61 1j81A1 MET 13 HE3 0.06 -0.03 -0.01 -0.04 2.10 2.08 1j81A1 ASP 14 H 0.01 0.18 -0.00 -0.55 8.40 8.04 1j81A1 ASP 14 HA -0.00 0.12 0.58 -0.75 4.63 4.58 1j81A1 ASP 14 HB2 -0.01 0.13 -0.17 -0.04 2.71 2.61 1j81A1 ASP 14 HB3 -0.00 0.01 0.12 -0.04 2.70 2.78 1j81A1 SER 15 H 0.01 0.15 -0.09 -0.55 8.46 7.99 1j81A1 SER 15 HA 0.01 0.10 0.22 -0.75 4.49 4.07 1j81A1 SER 15 HB2 0.01 0.03 0.05 -0.04 3.95 4.00 1j81A1 SER 15 HB3 0.02 0.03 0.06 -0.04 3.93 3.99