============================================================================= 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 ============================================================================= 1f93H1 LEU 5 HA 0.00 -0.07 0.16 -0.75 4.35 3.69 1f93H1 LEU 5 HB2 0.00 0.00 -0.09 -0.04 1.64 1.51 1f93H1 LEU 5 HB3 0.00 -0.09 -0.11 -0.04 1.64 1.40 1f93H1 LEU 5 HG 0.00 0.02 -0.00 -0.04 1.64 1.61 1f93H1 LEU 5 HD13 0.00 0.01 -0.07 -0.04 0.93 0.83 1f93H1 LEU 5 HD23 0.00 0.00 -0.02 -0.04 0.89 0.84 1f93H1 SER 6 H 0.00 0.01 0.10 -0.55 8.46 8.03 1f93H1 SER 6 HA 0.00 0.30 0.82 -0.75 4.49 4.85 1f93H1 SER 6 HB2 0.00 -0.01 0.15 -0.04 3.95 4.06 1f93H1 SER 6 HB3 0.00 0.15 0.07 -0.04 3.93 4.11 1f93H1 GLN 7 H 0.00 0.23 0.17 -0.55 8.47 8.32 1f93H1 GLN 7 HA 0.00 0.13 0.37 -0.75 4.36 4.10 1f93H1 GLN 7 HB2 0.00 -0.05 0.14 -0.04 2.15 2.20 1f93H1 GLN 7 HB3 0.00 0.06 0.06 -0.04 2.02 2.09 1f93H1 GLN 7 HG2 0.00 -0.02 0.15 -0.04 2.40 2.49 1f93H1 GLN 7 HG3 0.00 0.04 0.08 -0.04 2.39 2.47 1f93H1 GLN 7 HE21 0.00 0.03 0.01 -0.04 6.97 6.98 1f93H1 GLN 7 HE22 0.00 0.01 0.03 -0.04 7.69 7.70 1f93H1 LEU 8 H 0.00 0.06 -0.21 -0.55 8.37 7.67 1f93H1 LEU 8 HA 0.00 0.15 0.56 -0.75 4.35 4.31 1f93H1 LEU 8 HB2 0.00 0.04 0.06 -0.04 1.64 1.71 1f93H1 LEU 8 HB3 0.00 -0.02 0.06 -0.04 1.64 1.63 1f93H1 LEU 8 HG 0.00 -0.00 -0.26 -0.04 1.64 1.34 1f93H1 LEU 8 HD13 0.00 0.00 0.06 -0.04 0.93 0.95 1f93H1 LEU 8 HD23 0.00 0.02 -0.03 -0.04 0.89 0.84 1f93H1 GLN 9 H 0.00 0.01 -0.11 -0.55 8.47 7.83 1f93H1 GLN 9 HA 0.00 0.09 0.43 -0.75 4.36 4.13 1f93H1 GLN 9 HB2 0.00 -0.28 0.17 -0.04 2.15 2.00 1f93H1 GLN 9 HB3 0.00 0.11 0.08 -0.04 2.02 2.17 1f93H1 GLN 9 HG2 0.00 0.08 0.05 -0.04 2.40 2.48 1f93H1 GLN 9 HG3 0.00 -0.09 0.08 -0.04 2.39 2.34 1f93H1 GLN 9 HE21 0.00 0.06 0.01 -0.04 6.97 7.00 1f93H1 GLN 9 HE22 0.00 0.02 0.02 -0.04 7.69 7.69 1f93H1 THR 10 H 0.00 0.53 -0.44 -0.55 8.28 7.82 1f93H1 THR 10 HA 0.00 0.07 0.44 -0.75 4.39 4.15 1f93H1 THR 10 HB 0.00 0.14 0.07 -0.04 4.32 4.49 1f93H1 THR 10 HG23 0.00 -0.01 -0.07 -0.04 1.22 1.10 1f93H1 GLU 11 H 0.00 0.31 -0.08 -0.55 8.60 8.28 1f93H1 GLU 11 HA 0.00 0.01 0.42 -0.75 4.29 3.97 1f93H1 GLU 11 HB2 0.00 0.16 0.23 -0.04 2.09 2.44 1f93H1 GLU 11 HB3 0.00 -0.02 0.03 -0.04 1.99 1.95 1f93H1 GLU 11 HG2 0.00 0.22 0.20 -0.04 2.34 2.72 1f93H1 GLU 11 HG3 0.00 -0.04 0.07 -0.04 2.34 2.32 1f93H1 LEU 12 H 0.00 0.48 -0.15 -0.55 8.37 8.16 1f93H1 LEU 12 HA 0.00 0.03 0.33 -0.75 4.35 3.96 1f93H1 LEU 12 HB2 0.00 0.09 0.07 -0.04 1.64 1.76 1f93H1 LEU 12 HB3 0.00 0.01 -0.00 -0.04 1.64 1.60 1f93H1 LEU 12 HG 0.00 0.19 0.04 -0.04 1.64 1.82 1f93H1 LEU 12 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.84 1f93H1 LEU 12 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 1f93H1 LEU 13 H 0.00 0.35 -0.36 -0.55 8.37 7.81 1f93H1 LEU 13 HA 0.00 0.06 0.46 -0.75 4.35 4.11 1f93H1 LEU 13 HB2 0.00 0.05 0.13 -0.04 1.64 1.78 1f93H1 LEU 13 HB3 0.00 0.07 0.19 -0.04 1.64 1.86 1f93H1 LEU 13 HG 0.00 -0.03 -0.15 -0.04 1.64 1.42 1f93H1 LEU 13 HD13 0.00 -0.01 0.01 -0.04 0.93 0.90 1f93H1 LEU 13 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 1f93H1 ALA 14 H 0.00 0.82 0.05 -0.55 8.40 8.72 1f93H1 ALA 14 HA 0.00 -0.02 0.41 -0.75 4.34 3.98 1f93H1 ALA 14 HB3 0.00 0.01 0.15 -0.04 1.41 1.53 1f93H1 ALA 15 H 0.00 0.73 0.04 -0.55 8.40 8.63 1f93H1 ALA 15 HA 0.00 -0.04 0.32 -0.75 4.34 3.86 1f93H1 ALA 15 HB3 0.00 0.01 0.04 -0.04 1.41 1.41 1f93H1 LEU 16 H 0.00 0.31 -0.69 -0.55 8.37 7.45 1f93H1 LEU 16 HA 0.00 -0.01 0.39 -0.75 4.35 3.98 1f93H1 LEU 16 HB2 0.00 0.36 0.23 -0.04 1.64 2.19 1f93H1 LEU 16 HB3 0.00 0.08 0.13 -0.04 1.64 1.82 1f93H1 LEU 16 HG 0.00 -0.03 -0.04 -0.04 1.64 1.53 1f93H1 LEU 16 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 1f93H1 LEU 16 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.79 1f93H1 LEU 17 H 0.00 0.60 -0.10 -0.55 8.37 8.32 1f93H1 LEU 17 HA 0.00 0.19 0.71 -0.75 4.35 4.49 1f93H1 LEU 17 HB2 0.00 0.10 0.27 -0.04 1.64 1.97 1f93H1 LEU 17 HB3 0.00 -0.11 0.06 -0.04 1.64 1.55 1f93H1 LEU 17 HG 0.00 0.17 0.04 -0.04 1.64 1.81 1f93H1 LEU 17 HD13 0.00 -0.04 0.01 -0.04 0.93 0.86 1f93H1 LEU 17 HD23 0.00 -0.03 0.00 -0.04 0.89 0.83 1f93H1 GLU 18 H 0.00 0.59 0.13 -0.55 8.60 8.77 1f93H1 GLU 18 HA 0.00 -0.02 0.35 -0.75 4.29 3.87 1f93H1 GLU 18 HB2 0.00 0.07 0.02 -0.04 2.09 2.14 1f93H1 GLU 18 HB3 0.00 -0.03 0.09 -0.04 1.99 2.01 1f93H1 GLU 18 HG2 0.00 -0.04 0.04 -0.04 2.34 2.29 1f93H1 GLU 18 HG3 0.00 0.17 0.01 -0.04 2.34 2.47 1f93H1 SER 19 H 0.00 0.22 -1.07 -0.55 8.46 7.06 1f93H1 SER 19 HA 0.00 0.03 0.49 -0.75 4.49 4.25 1f93H1 SER 19 HB2 0.00 -0.09 0.11 -0.04 3.95 3.93 1f93H1 SER 19 HB3 0.00 0.07 0.05 -0.04 3.93 4.00 1f93H1 GLY 20 H 0.00 0.29 -0.48 -0.55 8.43 7.70 1f93H1 GLY 20 HA2 0.00 -0.07 0.25 -0.51 4.01 3.68 1f93H1 GLY 20 HA3 0.00 0.08 0.62 -0.51 4.01 4.19 1f93H1 LEU 21 H 0.00 0.59 0.17 -0.55 8.37 8.58 1f93H1 LEU 21 HA 0.00 0.09 0.89 -0.75 4.35 4.58 1f93H1 LEU 21 HB2 0.00 0.06 -0.15 -0.04 1.64 1.51 1f93H1 LEU 21 HB3 0.00 0.10 0.21 -0.04 1.64 1.91 1f93H1 LEU 21 HG 0.00 -0.04 -0.24 -0.04 1.64 1.32 1f93H1 LEU 21 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.86 1f93H1 LEU 21 HD23 0.00 -0.00 -0.08 -0.04 0.89 0.77 1f93H1 SER 22 H 0.00 0.16 0.07 -0.55 8.46 8.15 1f93H1 SER 22 HA 0.00 0.09 0.47 -0.75 4.49 4.30 1f93H1 SER 22 HB2 0.00 -0.07 0.10 -0.04 3.95 3.93 1f93H1 SER 22 HB3 0.00 0.12 0.12 -0.04 3.93 4.13 1f93H1 LYS 23 H 0.00 0.18 0.21 -0.55 8.42 8.26 1f93H1 LYS 23 HA 0.00 0.15 0.36 -0.75 4.32 4.08 1f93H1 LYS 23 HB2 0.00 -0.04 0.10 -0.04 1.87 1.89 1f93H1 LYS 23 HB3 0.00 0.05 0.07 -0.04 1.79 1.87 1f93H1 LYS 23 HG2 0.00 0.07 0.09 -0.04 1.46 1.58 1f93H1 LYS 23 HG3 0.00 -0.03 0.16 -0.04 1.46 1.55 1f93H1 LYS 23 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 1f93H1 LYS 23 HD3 0.00 0.02 0.03 -0.04 1.68 1.69 1f93H1 LYS 23 HE2 0.00 0.03 0.02 -0.04 2.99 3.00 1f93H1 LYS 23 HE3 0.00 -0.00 0.03 -0.04 2.99 2.98 1f93H1 GLU 24 H 0.00 0.04 -0.30 -0.55 8.60 7.79 1f93H1 GLU 24 HA 0.00 0.11 0.38 -0.75 4.29 4.03 1f93H1 GLU 24 HB2 0.00 -0.09 0.10 -0.04 2.09 2.07 1f93H1 GLU 24 HB3 0.00 0.08 0.02 -0.04 1.99 2.05 1f93H1 GLU 24 HG2 0.00 -0.09 0.06 -0.04 2.34 2.27 1f93H1 GLU 24 HG3 0.00 0.07 0.03 -0.04 2.34 2.40 1f93H1 ALA 25 H 0.00 0.07 -0.06 -0.55 8.40 7.86 1f93H1 ALA 25 HA 0.00 0.04 0.34 -0.75 4.34 3.96 1f93H1 ALA 25 HB3 0.00 0.03 0.09 -0.04 1.41 1.48 1f93H1 LEU 26 H 0.00 0.22 -0.90 -0.55 8.37 7.14 1f93H1 LEU 26 HA 0.00 0.07 0.49 -0.75 4.35 4.16 1f93H1 LEU 26 HB2 0.00 0.07 -0.11 -0.04 1.64 1.56 1f93H1 LEU 26 HB3 0.00 0.11 0.16 -0.04 1.64 1.86 1f93H1 LEU 26 HG 0.00 -0.03 -0.16 -0.04 1.64 1.41 1f93H1 LEU 26 HD13 0.00 0.00 -0.05 -0.04 0.93 0.84 1f93H1 LEU 26 HD23 0.00 -0.00 -0.08 -0.04 0.89 0.76 1f93H1 ILE 27 H 0.00 0.81 0.25 -0.55 8.25 8.76 1f93H1 ILE 27 HA 0.00 -0.03 0.38 -0.75 4.18 3.78 1f93H1 ILE 27 HB 0.00 0.01 0.13 -0.04 1.89 1.99 1f93H1 ILE 27 HG12 0.00 -0.05 0.06 -0.04 1.49 1.46 1f93H1 ILE 27 HG13 0.00 0.33 0.17 -0.04 1.21 1.67 1f93H1 ILE 27 HG23 0.00 -0.01 -0.03 -0.04 0.93 0.85 1f93H1 ILE 27 HD13 0.00 -0.04 -0.03 -0.04 0.88 0.77 1f93H1 GLN 28 H 0.00 0.58 -0.26 -0.55 8.47 8.24 1f93H1 GLN 28 HA 0.00 0.01 0.37 -0.75 4.36 3.99 1f93H1 GLN 28 HB2 0.00 -0.07 -0.01 -0.04 2.15 2.03 1f93H1 GLN 28 HB3 0.00 0.01 0.06 -0.04 2.02 2.05 1f93H1 GLN 28 HG2 0.00 0.07 -0.28 -0.04 2.40 2.15 1f93H1 GLN 28 HG3 0.00 -0.03 -0.04 -0.04 2.39 2.29 1f93H1 GLN 28 HE21 0.00 -0.04 -0.03 -0.04 6.97 6.86 1f93H1 GLN 28 HE22 0.00 0.01 -0.04 -0.04 7.69 7.62 1f93H1 ALA 29 H 0.00 0.37 -0.13 -0.55 8.40 8.09 1f93H1 ALA 29 HA 0.00 -0.06 0.36 -0.75 4.34 3.89 1f93H1 ALA 29 HB3 0.00 -0.01 0.13 -0.04 1.41 1.49 1f93H1 LEU 30 H 0.00 0.34 -0.63 -0.55 8.37 7.53 1f93H1 LEU 30 HA 0.00 0.02 0.31 -0.75 4.35 3.93 1f93H1 LEU 30 HB2 0.00 0.01 -0.01 -0.04 1.64 1.60 1f93H1 LEU 30 HB3 0.00 0.11 0.11 -0.04 1.64 1.82 1f93H1 LEU 30 HG 0.00 -0.01 0.04 -0.04 1.64 1.63 1f93H1 LEU 30 HD13 0.00 -0.01 0.00 -0.04 0.93 0.88 1f93H1 LEU 30 HD23 0.00 -0.03 -0.01 -0.04 0.89 0.81