============================================================================= 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 ============================================================================= 2k1vA1 ASP 5 H 0.00 0.22 0.02 -0.55 8.40 8.10 2k1vA1 ASP 5 HA 0.00 -0.06 0.14 -0.75 4.63 3.96 2k1vA1 ASP 5 HB2 0.00 0.02 0.06 -0.04 2.71 2.75 2k1vA1 ASP 5 HB3 0.00 0.01 0.09 -0.04 2.70 2.76 2k1vA1 LEU 6 H 0.00 -0.06 -0.08 -0.55 8.37 7.68 2k1vA1 LEU 6 HA 0.00 0.15 0.34 -0.75 4.35 4.08 2k1vA1 LEU 6 HB2 0.00 0.31 0.09 -0.04 1.64 2.00 2k1vA1 LEU 6 HB3 0.00 -0.16 0.01 -0.04 1.64 1.45 2k1vA1 LEU 6 HG 0.00 0.01 -0.18 -0.04 1.64 1.43 2k1vA1 LEU 6 HD13 0.00 0.00 0.08 -0.04 0.93 0.97 2k1vA1 LEU 6 HD23 0.00 0.01 -0.10 -0.04 0.89 0.76 2k1vA1 GLN 7 H 0.00 0.22 0.09 -0.55 8.47 8.24 2k1vA1 GLN 7 HA 0.00 0.14 0.43 -0.75 4.36 4.18 2k1vA1 GLN 7 HB2 0.00 0.06 0.11 -0.04 2.15 2.29 2k1vA1 GLN 7 HB3 0.00 -0.04 0.12 -0.04 2.02 2.06 2k1vA1 GLN 7 HG2 0.00 0.01 -0.17 -0.04 2.40 2.20 2k1vA1 GLN 7 HG3 0.00 0.03 0.03 -0.04 2.39 2.41 2k1vA1 GLN 7 HE21 0.00 0.04 -0.01 -0.04 6.97 6.96 2k1vA1 GLN 7 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 2k1vA1 THR 8 H 0.00 0.06 -0.02 -0.55 8.28 7.78 2k1vA1 THR 8 HA 0.00 0.16 0.38 -0.75 4.39 4.18 2k1vA1 THR 8 HB 0.00 -0.10 0.08 -0.04 4.32 4.26 2k1vA1 THR 8 HG23 0.00 0.03 -0.10 -0.04 1.22 1.11 2k1vA1 LEU 9 H 0.00 -0.09 -0.40 -0.55 8.37 7.34 2k1vA1 LEU 9 HA 0.00 0.26 0.61 -0.75 4.35 4.47 2k1vA1 LEU 9 HB2 0.00 -0.03 0.13 -0.04 1.64 1.70 2k1vA1 LEU 9 HB3 0.00 0.05 -0.02 -0.04 1.64 1.63 2k1vA1 LEU 9 HG 0.00 -0.29 -0.12 -0.04 1.64 1.19 2k1vA1 LEU 9 HD13 0.00 0.03 -0.29 -0.04 0.93 0.63 2k1vA1 LEU 9 HD23 0.00 0.04 -0.10 -0.04 0.89 0.79 2k1vA1 CYS 10 H 0.00 0.36 -0.73 -0.55 8.50 7.58 2k1vA1 CYS 10 HA 0.00 -0.07 0.36 -0.75 4.58 4.11 2k1vA1 CYS 10 HB2 0.00 0.13 0.25 -0.04 2.97 3.32 2k1vA1 CYS 10 HB3 0.00 0.03 0.03 -0.04 2.97 2.99 2k1vA1 CYS 11 H 0.00 0.23 -0.20 -0.55 8.50 7.97 2k1vA1 CYS 11 HA 0.00 0.17 0.54 -0.75 4.58 4.53 2k1vA1 CYS 11 HB2 0.00 0.03 0.10 -0.04 2.97 3.06 2k1vA1 CYS 11 HB3 0.00 0.03 0.17 -0.04 2.97 3.13 2k1vA1 THR 12 H 0.00 0.24 -1.08 -0.55 8.28 6.89 2k1vA1 THR 12 HA 0.00 0.13 0.57 -0.75 4.39 4.33 2k1vA1 THR 12 HB 0.00 -0.11 -0.01 -0.04 4.32 4.16 2k1vA1 THR 12 HG23 0.00 -0.01 -0.04 -0.04 1.22 1.13 2k1vA1 ASP 13 H 0.00 0.59 0.15 -0.55 8.40 8.59 2k1vA1 ASP 13 HA 0.00 0.18 0.91 -0.75 4.63 4.97 2k1vA1 ASP 13 HB2 0.00 -0.05 0.05 -0.04 2.71 2.67 2k1vA1 ASP 13 HB3 0.00 -0.07 0.22 -0.04 2.70 2.80 2k1vA1 GLY 14 H 0.00 0.18 0.11 -0.55 8.43 8.18 2k1vA1 GLY 14 HA2 0.00 0.09 0.44 -0.51 4.01 4.03 2k1vA1 GLY 14 HA3 0.00 0.17 0.60 -0.51 4.01 4.27 2k1vA1 CYS 15 H 0.00 0.19 0.16 -0.55 8.50 8.30 2k1vA1 CYS 15 HA 0.00 0.08 0.71 -0.75 4.58 4.61 2k1vA1 CYS 15 HB2 0.00 0.03 0.09 -0.04 2.97 3.05 2k1vA1 CYS 15 HB3 0.00 0.02 -0.08 -0.04 2.97 2.87 2k1vA1 SER 16 H 0.00 0.14 0.17 -0.55 8.46 8.22 2k1vA1 SER 16 HA 0.00 0.20 0.67 -0.75 4.49 4.60 2k1vA1 SER 16 HB2 0.00 -0.15 0.14 -0.04 3.95 3.89 2k1vA1 SER 16 HB3 0.00 0.02 0.11 -0.04 3.93 4.02 2k1vA1 MET 17 H 0.00 0.24 0.19 -0.55 8.47 8.35 2k1vA1 MET 17 HA 0.00 0.12 0.37 -0.75 4.52 4.26 2k1vA1 MET 17 HB2 0.00 0.08 0.14 -0.04 2.15 2.33 2k1vA1 MET 17 HB3 0.00 -0.04 0.15 -0.04 2.03 2.10 2k1vA1 MET 17 HG2 0.00 0.00 -0.22 -0.04 2.63 2.37 2k1vA1 MET 17 HG3 0.00 0.03 0.03 -0.04 2.56 2.57 2k1vA1 MET 17 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.05 2k1vA1 THR 18 H 0.00 0.09 -0.10 -0.55 8.28 7.72 2k1vA1 THR 18 HA 0.00 0.13 0.39 -0.75 4.39 4.16 2k1vA1 THR 18 HB 0.00 0.07 -0.04 -0.04 4.32 4.31 2k1vA1 THR 18 HG23 0.00 0.03 0.04 -0.04 1.22 1.24 2k1vA1 ASP 19 H 0.00 0.03 -0.34 -0.55 8.40 7.54 2k1vA1 ASP 19 HA 0.00 0.10 0.44 -0.75 4.63 4.42 2k1vA1 ASP 19 HB2 0.00 0.05 0.16 -0.04 2.71 2.88 2k1vA1 ASP 19 HB3 0.00 0.01 0.05 -0.04 2.70 2.72 2k1vA1 LEU 20 H 0.00 0.45 -0.26 -0.55 8.37 8.01 2k1vA1 LEU 20 HA 0.00 -0.02 0.36 -0.75 4.35 3.94 2k1vA1 LEU 20 HB2 0.00 0.23 0.12 -0.04 1.64 1.94 2k1vA1 LEU 20 HB3 0.00 -0.02 0.01 -0.04 1.64 1.59 2k1vA1 LEU 20 HG 0.00 0.34 -0.15 -0.04 1.64 1.79 2k1vA1 LEU 20 HD13 0.00 -0.00 -0.12 -0.04 0.93 0.76 2k1vA1 LEU 20 HD23 0.00 -0.04 -0.07 -0.04 0.89 0.74 2k1vA1 SER 21 H 0.00 0.33 -0.47 -0.55 8.46 7.77 2k1vA1 SER 21 HA 0.00 0.02 0.35 -0.75 4.49 4.10 2k1vA1 SER 21 HB2 0.00 0.13 0.09 -0.04 3.95 4.13 2k1vA1 SER 21 HB3 0.00 -0.03 0.05 -0.04 3.93 3.91 2k1vA1 ALA 22 H 0.00 0.32 -0.34 -0.55 8.40 7.83 2k1vA1 ALA 22 HA 0.00 0.06 0.41 -0.75 4.34 4.06 2k1vA1 ALA 22 HB3 0.00 0.04 0.08 -0.04 1.41 1.48 2k1vA1 LEU 23 H 0.00 0.21 -0.23 -0.55 8.37 7.80 2k1vA1 LEU 23 HA 0.00 0.05 0.48 -0.75 4.35 4.12 2k1vA1 LEU 23 HB2 0.00 0.12 0.13 -0.04 1.64 1.85 2k1vA1 LEU 23 HB3 0.00 -0.03 0.03 -0.04 1.64 1.60 2k1vA1 LEU 23 HG 0.00 0.06 0.02 -0.04 1.64 1.68 2k1vA1 LEU 23 HD13 0.00 -0.04 -0.02 -0.04 0.93 0.82 2k1vA1 LEU 23 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 2k1vA1 CYS 24 H 0.00 0.43 -0.23 -0.55 8.50 8.16 2k1vA1 CYS 24 HA 0.00 0.05 0.29 -0.75 4.58 4.17 2k1vA1 CYS 24 HB2 0.00 -0.05 0.01 -0.04 2.97 2.88 2k1vA1 CYS 24 HB3 0.00 0.10 0.08 -0.04 2.97 3.11