============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jzpA1 THR 1 HA 0.00 0.07 0.19 -0.75 4.39 3.90 1jzpA1 THR 1 HB 0.00 -0.08 0.17 -0.04 4.32 4.37 1jzpA1 THR 1 HG23 0.00 0.05 -0.02 -0.04 1.22 1.21 1jzpA1 SER 2 H 0.00 0.20 0.11 -0.55 8.46 8.22 1jzpA1 SER 2 HA 0.00 0.09 0.37 -0.75 4.49 4.19 1jzpA1 SER 2 HB2 0.00 0.04 0.12 -0.04 3.95 4.07 1jzpA1 SER 2 HB3 0.00 -0.01 0.15 -0.04 3.93 4.04 1jzpA1 ALA 3 H 0.00 0.16 -0.57 -0.55 8.40 7.44 1jzpA1 ALA 3 HA 0.00 0.09 0.41 -0.75 4.34 4.09 1jzpA1 ALA 3 HB3 0.00 0.03 0.02 -0.04 1.41 1.42 1jzpA1 GLN 4 H 0.00 0.53 -0.21 -0.55 8.47 8.24 1jzpA1 GLN 4 HA 0.00 -0.05 0.37 -0.75 4.36 3.92 1jzpA1 GLN 4 HB2 0.00 -0.04 0.11 -0.04 2.15 2.19 1jzpA1 GLN 4 HB3 0.00 0.05 0.16 -0.04 2.02 2.20 1jzpA1 GLN 4 HG2 0.00 0.04 -0.00 -0.04 2.40 2.39 1jzpA1 GLN 4 HG3 0.00 -0.06 -0.27 -0.04 2.39 2.02 1jzpA1 GLN 4 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.86 1jzpA1 GLN 4 HE22 0.00 -0.03 -0.06 -0.04 7.69 7.56 1jzpA1 LYS 5 H 0.00 0.29 -0.91 -0.55 8.42 7.25 1jzpA1 LYS 5 HA 0.00 0.11 0.55 -0.75 4.32 4.22 1jzpA1 LYS 5 HB2 0.00 0.16 0.11 -0.04 1.87 2.10 1jzpA1 LYS 5 HB3 0.00 -0.01 0.20 -0.04 1.79 1.93 1jzpA1 LYS 5 HG2 0.00 -0.01 0.05 -0.04 1.46 1.46 1jzpA1 LYS 5 HG3 0.00 0.01 0.07 -0.04 1.46 1.49 1jzpA1 LYS 5 HD2 0.00 0.01 -0.08 -0.04 1.69 1.58 1jzpA1 LYS 5 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.59 1jzpA1 LYS 5 HE2 0.00 0.06 -0.54 -0.04 2.99 2.47 1jzpA1 LYS 5 HE3 0.00 -0.01 -0.13 -0.04 2.99 2.80 1jzpA1 ALA 6 H 0.00 0.15 -0.67 -0.55 8.40 7.34 1jzpA1 ALA 6 HA 0.00 0.06 0.42 -0.75 4.34 4.06 1jzpA1 ALA 6 HB3 0.00 0.03 -0.08 -0.04 1.41 1.31 1jzpA1 LYS 7 H 0.00 0.79 0.25 -0.55 8.42 8.90 1jzpA1 LYS 7 HA 0.00 0.03 0.39 -0.75 4.32 3.98 1jzpA1 LYS 7 HB2 0.00 0.23 0.01 -0.04 1.87 2.07 1jzpA1 LYS 7 HB3 0.00 0.02 -0.09 -0.04 1.79 1.68 1jzpA1 LYS 7 HG2 0.00 0.03 -0.03 -0.04 1.46 1.42 1jzpA1 LYS 7 HG3 0.00 -0.03 0.07 -0.04 1.46 1.46 1jzpA1 LYS 7 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 1jzpA1 LYS 7 HD3 0.00 0.03 0.00 -0.04 1.68 1.67 1jzpA1 LYS 7 HE2 0.00 -0.05 0.05 -0.04 2.99 2.95 1jzpA1 LYS 7 HE3 0.00 0.06 0.17 -0.04 2.99 3.18 1jzpA1 ALA 8 H 0.00 0.13 -0.39 -0.55 8.40 7.59 1jzpA1 ALA 8 HA 0.00 0.05 0.36 -0.75 4.34 3.99 1jzpA1 ALA 8 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 1jzpA1 GLU 9 H 0.00 0.68 -0.29 -0.55 8.60 8.44 1jzpA1 GLU 9 HA 0.00 0.09 0.66 -0.75 4.29 4.29 1jzpA1 GLU 9 HB2 0.00 -0.02 0.06 -0.04 2.09 2.09 1jzpA1 GLU 9 HB3 0.00 0.17 0.16 -0.04 1.99 2.29 1jzpA1 GLU 9 HG2 0.00 -0.01 -0.28 -0.04 2.34 2.01 1jzpA1 GLU 9 HG3 0.00 -0.02 0.06 -0.04 2.34 2.34 1jzpA1 GLU 10 H 0.00 0.35 -0.06 -0.55 8.60 8.35 1jzpA1 GLU 10 HA 0.00 0.05 0.40 -0.75 4.29 3.99 1jzpA1 GLU 10 HB2 0.00 -0.02 0.06 -0.04 2.09 2.09 1jzpA1 GLU 10 HB3 0.00 0.15 0.20 -0.04 1.99 2.30 1jzpA1 GLU 10 HG2 0.00 0.00 -0.19 -0.04 2.34 2.11 1jzpA1 GLU 10 HG3 0.00 -0.01 0.08 -0.04 2.34 2.37 1jzpA1 ARG 11 H 0.00 0.36 -0.40 -0.55 8.46 7.87 1jzpA1 ARG 11 HA 0.00 0.06 0.55 -0.75 4.34 4.20 1jzpA1 ARG 11 HB2 0.00 0.13 0.09 -0.04 1.90 2.08 1jzpA1 ARG 11 HB3 0.00 0.05 -0.05 -0.04 1.80 1.76 1jzpA1 ARG 11 HG2 0.00 -0.07 0.05 -0.04 1.67 1.61 1jzpA1 ARG 11 HG3 0.00 0.01 -0.01 -0.04 1.67 1.63 1jzpA1 ARG 11 HD2 0.00 -0.00 -0.04 -0.04 3.22 3.14 1jzpA1 ARG 11 HD3 0.00 0.01 -0.03 -0.04 3.22 3.16 1jzpA1 LYS 12 H 0.00 0.28 -0.29 -0.55 8.42 7.86 1jzpA1 LYS 12 HA 0.00 0.02 0.34 -0.75 4.32 3.93 1jzpA1 LYS 12 HB2 0.00 0.29 0.22 -0.04 1.87 2.34 1jzpA1 LYS 12 HB3 0.00 -0.01 0.00 -0.04 1.79 1.75 1jzpA1 LYS 12 HG2 0.00 -0.02 0.09 -0.04 1.46 1.49 1jzpA1 LYS 12 HG3 0.00 0.05 0.12 -0.04 1.46 1.58 1jzpA1 LYS 12 HD2 0.00 -0.00 0.05 -0.04 1.69 1.69 1jzpA1 LYS 12 HD3 0.00 0.02 0.07 -0.04 1.68 1.73 1jzpA1 LYS 12 HE2 0.00 -0.01 0.02 -0.04 2.99 2.97 1jzpA1 LYS 12 HE3 0.00 -0.01 0.02 -0.04 2.99 2.95 1jzpA1 ARG 13 H 0.00 0.19 -0.86 -0.55 8.46 7.23 1jzpA1 ARG 13 HA 0.00 0.13 0.66 -0.75 4.34 4.37 1jzpA1 ARG 13 HB2 0.00 0.13 0.05 -0.04 1.90 2.04 1jzpA1 ARG 13 HB3 0.00 -0.02 0.05 -0.04 1.80 1.79 1jzpA1 ARG 13 HG2 0.00 -0.02 -0.02 -0.04 1.67 1.59 1jzpA1 ARG 13 HG3 0.00 -0.01 -0.19 -0.04 1.67 1.43 1jzpA1 ARG 13 HD2 0.00 0.17 0.03 -0.04 3.22 3.38 1jzpA1 ARG 13 HD3 0.00 0.18 -0.02 -0.04 3.22 3.34 1jzpA1 ARG 14 H 0.00 0.25 -0.03 -0.55 8.46 8.13 1jzpA1 ARG 14 HA 0.00 0.12 0.66 -0.75 4.34 4.37 1jzpA1 ARG 14 HB2 0.00 0.02 0.19 -0.04 1.90 2.07 1jzpA1 ARG 14 HB3 0.00 -0.02 0.05 -0.04 1.80 1.79 1jzpA1 ARG 14 HG2 0.00 -0.00 -0.10 -0.04 1.67 1.52 1jzpA1 ARG 14 HG3 0.00 0.16 0.08 -0.04 1.67 1.87 1jzpA1 ARG 14 HD2 0.00 -0.02 0.02 -0.04 3.22 3.18 1jzpA1 ARG 14 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.17 1jzpA1 LYS 15 H 0.00 0.77 0.04 -0.55 8.42 8.68 1jzpA1 LYS 15 HA 0.00 0.07 0.15 -0.75 4.32 3.78 1jzpA1 LYS 15 HB2 0.00 0.12 0.01 -0.04 1.87 1.96 1jzpA1 LYS 15 HB3 0.00 0.01 -0.10 -0.04 1.79 1.66 1jzpA1 LYS 15 HG2 0.00 0.04 -0.06 -0.04 1.46 1.40 1jzpA1 LYS 15 HG3 0.00 -0.04 -0.07 -0.04 1.46 1.31 1jzpA1 LYS 15 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.62 1jzpA1 LYS 15 HD3 0.00 -0.01 -0.07 -0.04 1.68 1.56 1jzpA1 LYS 15 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 1jzpA1 LYS 15 HE3 0.00 0.07 0.11 -0.04 2.99 3.14 1jzpA1 MET 16 H 0.00 0.21 -0.44 -0.55 8.47 7.69 1jzpA1 MET 16 HA 0.00 0.02 0.26 -0.75 4.52 4.04 1jzpA1 MET 16 HB2 0.00 0.10 0.01 -0.04 2.15 2.22 1jzpA1 MET 16 HB3 0.00 0.01 -0.12 -0.04 2.03 1.89 1jzpA1 MET 16 HG2 0.00 -0.02 0.10 -0.04 2.63 2.66 1jzpA1 MET 16 HG3 0.00 0.05 0.08 -0.04 2.56 2.65 1jzpA1 MET 16 HE3 0.00 -0.01 0.03 -0.04 2.10 2.08 1jzpA1 SER 17 H 0.00 0.11 -1.01 -0.55 8.46 7.02 1jzpA1 SER 17 HA 0.00 0.18 0.89 -0.75 4.49 4.81 1jzpA1 SER 17 HB2 0.00 0.00 -0.03 -0.04 3.95 3.88 1jzpA1 SER 17 HB3 0.00 -0.04 0.12 -0.04 3.93 3.98 1jzpA1 ARG 18 H 0.00 0.35 0.14 -0.55 8.46 8.39 1jzpA1 ARG 18 HA 0.00 0.11 0.64 -0.75 4.34 4.33 1jzpA1 ARG 18 HB2 0.00 0.05 0.11 -0.04 1.90 2.03 1jzpA1 ARG 18 HB3 0.00 -0.02 0.18 -0.04 1.80 1.91 1jzpA1 ARG 18 HG2 0.00 0.01 -0.07 -0.04 1.67 1.58 1jzpA1 ARG 18 HG3 0.00 0.04 0.10 -0.04 1.67 1.76 1jzpA1 ARG 18 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 1jzpA1 ARG 18 HD3 0.00 -0.01 0.03 -0.04 3.22 3.21 1jzpA1 GLY 19 H 0.00 0.43 -0.75 -0.55 8.43 7.56 1jzpA1 GLY 19 HA2 0.00 -0.03 0.43 -0.51 4.01 3.89 1jzpA1 GLY 19 HA3 0.00 0.08 0.23 -0.51 4.01 3.81 1jzpA1 LEU 20 H 0.00 0.09 -0.62 -0.55 8.37 7.30 1jzpA1 LEU 20 HA 0.00 0.01 0.11 -0.75 4.35 3.72 1jzpA1 LEU 20 HB2 0.00 0.22 -0.59 -0.04 1.64 1.23 1jzpA1 LEU 20 HB3 0.00 -0.05 0.06 -0.04 1.64 1.61 1jzpA1 LEU 20 HG 0.00 0.02 -0.14 -0.04 1.64 1.48 1jzpA1 LEU 20 HD13 0.00 0.01 -0.06 -0.04 0.93 0.84 1jzpA1 LEU 20 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.83