============================================================================= 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 ============================================================================= 3kjlG1 ILE 11 HA 0.00 0.06 0.20 -0.75 4.18 3.68 3kjlG1 ILE 11 HB 0.00 -0.15 0.05 -0.04 1.89 1.74 3kjlG1 ILE 11 HG12 0.00 0.06 0.07 -0.04 1.49 1.58 3kjlG1 ILE 11 HG13 0.00 0.02 0.07 -0.04 1.21 1.25 3kjlG1 ILE 11 HG23 0.00 0.01 0.12 -0.04 0.93 1.01 3kjlG1 ILE 11 HD13 0.00 0.02 0.04 -0.04 0.88 0.90 3kjlG1 SER 12 H 0.00 0.19 0.11 -0.55 8.46 8.22 3kjlG1 SER 12 HA 0.00 0.07 0.47 -0.75 4.49 4.27 3kjlG1 SER 12 HB2 0.00 0.05 0.04 -0.04 3.95 4.00 3kjlG1 SER 12 HB3 0.00 0.05 0.15 -0.04 3.93 4.08 3kjlG1 ASN 13 H 0.00 0.06 -0.37 -0.55 8.53 7.67 3kjlG1 ASN 13 HA 0.00 0.07 0.42 -0.75 4.76 4.50 3kjlG1 ASN 13 HB2 0.00 -0.01 0.06 -0.04 2.88 2.89 3kjlG1 ASN 13 HB3 0.00 0.01 0.02 -0.04 2.79 2.79 3kjlG1 ASN 13 HD21 0.00 0.02 -0.01 -0.04 7.03 7.00 3kjlG1 ASN 13 HD22 0.00 -0.00 -0.00 -0.04 7.74 7.69 3kjlG1 GLY 14 H 0.00 0.17 -0.11 -0.55 8.43 7.95 3kjlG1 GLY 14 HA2 0.00 -0.01 0.45 -0.51 4.01 3.94 3kjlG1 GLY 14 HA3 0.00 0.15 0.34 -0.51 4.01 3.98 3kjlG1 ILE 15 H 0.00 0.49 -0.08 -0.55 8.25 8.11 3kjlG1 ILE 15 HA 0.00 -0.01 0.32 -0.75 4.18 3.74 3kjlG1 ILE 15 HB 0.00 0.12 0.16 -0.04 1.89 2.13 3kjlG1 ILE 15 HG12 0.00 -0.02 0.02 -0.04 1.49 1.46 3kjlG1 ILE 15 HG13 0.00 0.09 -0.02 -0.04 1.21 1.24 3kjlG1 ILE 15 HG23 0.00 -0.01 -0.13 -0.04 0.93 0.75 3kjlG1 ILE 15 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.81 3kjlG1 LEU 16 H 0.00 0.52 -0.17 -0.55 8.37 8.18 3kjlG1 LEU 16 HA 0.00 -0.03 0.41 -0.75 4.35 3.98 3kjlG1 LEU 16 HB2 0.00 -0.02 0.13 -0.04 1.64 1.72 3kjlG1 LEU 16 HB3 0.00 0.18 0.20 -0.04 1.64 1.98 3kjlG1 LEU 16 HG 0.00 0.01 -0.22 -0.04 1.64 1.39 3kjlG1 LEU 16 HD13 0.00 -0.02 0.04 -0.04 0.93 0.91 3kjlG1 LEU 16 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 3kjlG1 ASN 17 H 0.00 0.55 -0.11 -0.55 8.53 8.43 3kjlG1 ASN 17 HA 0.00 -0.04 0.43 -0.75 4.76 4.40 3kjlG1 ASN 17 HB2 0.00 0.25 0.25 -0.04 2.88 3.34 3kjlG1 ASN 17 HB3 0.00 -0.09 0.05 -0.04 2.79 2.71 3kjlG1 ASN 17 HD21 0.00 -0.05 -0.04 -0.04 7.03 6.91 3kjlG1 ASN 17 HD22 0.00 -0.02 0.02 -0.04 7.74 7.70 3kjlG1 ASN 18 H 0.00 0.50 -0.12 -0.55 8.53 8.36 3kjlG1 ASN 18 HA 0.00 -0.03 0.42 -0.75 4.76 4.40 3kjlG1 ASN 18 HB2 0.00 0.13 0.17 -0.04 2.88 3.14 3kjlG1 ASN 18 HB3 0.00 -0.06 0.05 -0.04 2.79 2.74 3kjlG1 ASN 18 HD21 0.00 -0.01 -0.04 -0.04 7.03 6.94 3kjlG1 ASN 18 HD22 0.00 -0.03 0.01 -0.04 7.74 7.69 3kjlG1 LEU 19 H 0.00 0.53 -0.01 -0.55 8.37 8.34 3kjlG1 LEU 19 HA 0.00 -0.02 0.39 -0.75 4.35 3.97 3kjlG1 LEU 19 HB2 0.00 0.19 0.19 -0.04 1.64 1.98 3kjlG1 LEU 19 HB3 0.00 -0.04 0.02 -0.04 1.64 1.58 3kjlG1 LEU 19 HG 0.00 0.03 0.06 -0.04 1.64 1.69 3kjlG1 LEU 19 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 3kjlG1 LEU 19 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 3kjlG1 LEU 20 H 0.00 0.48 -0.26 -0.55 8.37 8.05 3kjlG1 LEU 20 HA 0.00 0.03 0.47 -0.75 4.35 4.10 3kjlG1 LEU 20 HB2 0.00 0.11 0.18 -0.04 1.64 1.89 3kjlG1 LEU 20 HB3 0.00 -0.05 0.05 -0.04 1.64 1.59 3kjlG1 LEU 20 HG 0.00 0.25 0.07 -0.04 1.64 1.92 3kjlG1 LEU 20 HD13 0.00 -0.03 -0.05 -0.04 0.93 0.81 3kjlG1 LEU 20 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 3kjlG1 THR 21 H 0.00 0.68 0.11 -0.55 8.28 8.53 3kjlG1 THR 21 HA 0.00 0.03 0.51 -0.75 4.39 4.17 3kjlG1 THR 21 HB 0.00 -0.04 0.02 -0.04 4.32 4.26 3kjlG1 THR 21 HG23 0.00 0.01 0.05 -0.04 1.22 1.24 3kjlG1 THR 22 H 0.00 0.79 0.07 -0.55 8.28 8.60 3kjlG1 THR 22 HA 0.00 -0.01 0.43 -0.75 4.39 4.06 3kjlG1 THR 22 HB 0.00 0.10 0.08 -0.04 4.32 4.46 3kjlG1 THR 22 HG23 0.00 -0.02 -0.03 -0.04 1.22 1.13 3kjlG1 LEU 23 H 0.00 0.38 -0.45 -0.55 8.37 7.75 3kjlG1 LEU 23 HA 0.00 -0.00 0.48 -0.75 4.35 4.07 3kjlG1 LEU 23 HB2 0.00 0.31 0.24 -0.04 1.64 2.16 3kjlG1 LEU 23 HB3 0.00 0.10 0.18 -0.04 1.64 1.87 3kjlG1 LEU 23 HG 0.00 -0.04 -0.02 -0.04 1.64 1.53 3kjlG1 LEU 23 HD13 0.00 -0.02 0.07 -0.04 0.93 0.94 3kjlG1 LEU 23 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.83 3kjlG1 ILE 24 H 0.00 0.43 -0.21 -0.55 8.25 7.92 3kjlG1 ILE 24 HA 0.00 0.02 0.51 -0.75 4.18 3.95 3kjlG1 ILE 24 HB 0.00 0.16 0.26 -0.04 1.89 2.27 3kjlG1 ILE 24 HG12 0.00 -0.08 0.06 -0.04 1.49 1.43 3kjlG1 ILE 24 HG13 0.00 0.24 0.15 -0.04 1.21 1.56 3kjlG1 ILE 24 HG23 0.00 -0.03 -0.07 -0.04 0.93 0.79 3kjlG1 ILE 24 HD13 0.00 -0.05 -0.04 -0.04 0.88 0.75 3kjlG1 GLN 25 H 0.00 0.46 -0.15 -0.55 8.47 8.23 3kjlG1 GLN 25 HA 0.00 0.01 0.33 -0.75 4.36 3.94 3kjlG1 GLN 25 HB2 0.00 0.12 0.14 -0.04 2.15 2.37 3kjlG1 GLN 25 HB3 0.00 -0.04 0.03 -0.04 2.02 1.97 3kjlG1 GLN 25 HG2 0.00 -0.05 0.02 -0.04 2.40 2.32 3kjlG1 GLN 25 HG3 0.00 0.24 0.10 -0.04 2.39 2.68 3kjlG1 GLN 25 HE21 0.00 -0.04 -0.10 -0.04 6.97 6.80 3kjlG1 GLN 25 HE22 0.00 -0.01 -0.12 -0.04 7.69 7.51 3kjlG1 ASP 26 H 0.00 0.38 -0.21 -0.55 8.40 8.02 3kjlG1 ASP 26 HA 0.00 0.04 0.44 -0.75 4.63 4.36 3kjlG1 ASP 26 HB2 0.00 0.13 0.14 -0.04 2.71 2.94 3kjlG1 ASP 26 HB3 0.00 -0.02 0.00 -0.04 2.70 2.64 3kjlG1 ILE 27 H 0.00 0.33 -0.22 -0.55 8.25 7.82 3kjlG1 ILE 27 HA 0.00 0.04 0.46 -0.75 4.18 3.93 3kjlG1 ILE 27 HB 0.00 0.15 0.18 -0.04 1.89 2.18 3kjlG1 ILE 27 HG12 0.00 -0.05 0.06 -0.04 1.49 1.46 3kjlG1 ILE 27 HG13 0.00 0.09 0.12 -0.04 1.21 1.38 3kjlG1 ILE 27 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.78 3kjlG1 ILE 27 HD13 0.00 -0.01 0.03 -0.04 0.88 0.85 3kjlG1 VAL 28 H 0.00 0.51 -0.10 -0.55 8.24 8.09 3kjlG1 VAL 28 HA 0.00 0.02 0.44 -0.75 4.13 3.83 3kjlG1 VAL 28 HB 0.00 0.09 0.11 -0.04 2.12 2.28 3kjlG1 VAL 28 HG13 0.00 -0.02 -0.05 -0.04 0.97 0.86 3kjlG1 VAL 28 HG23 0.00 0.07 0.04 -0.04 0.95 1.02 3kjlG1 ALA 29 H 0.00 0.46 -0.24 -0.55 8.40 8.08 3kjlG1 ALA 29 HA 0.00 0.01 0.48 -0.75 4.34 4.07 3kjlG1 ALA 29 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 3kjlG1 ARG 30 H 0.00 0.37 -0.19 -0.55 8.46 8.08 3kjlG1 ARG 30 HA 0.00 0.04 0.45 -0.75 4.34 4.07 3kjlG1 ARG 30 HB2 0.00 0.12 0.21 -0.04 1.90 2.18 3kjlG1 ARG 30 HB3 0.00 -0.05 -0.04 -0.04 1.80 1.67 3kjlG1 ARG 30 HG2 0.00 -0.02 0.05 -0.04 1.67 1.66 3kjlG1 ARG 30 HG3 0.00 0.06 0.06 -0.04 1.67 1.75 3kjlG1 ARG 30 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 3kjlG1 ARG 30 HD3 0.00 -0.02 0.00 -0.04 3.22 3.17 3kjlG1 GLU 31 H 0.00 0.33 -0.22 -0.55 8.60 8.17 3kjlG1 GLU 31 HA 0.00 -0.01 0.35 -0.75 4.29 3.88 3kjlG1 GLU 31 HB2 0.00 0.07 0.14 -0.04 2.09 2.25 3kjlG1 GLU 31 HB3 0.00 0.08 0.07 -0.04 1.99 2.09 3kjlG1 GLU 31 HG2 0.00 -0.05 0.01 -0.04 2.34 2.26 3kjlG1 GLU 31 HG3 0.00 -0.04 -0.02 -0.04 2.34 2.23 3kjlG1 THR 32 H 0.00 0.34 -0.38 -0.55 8.28 7.70 3kjlG1 THR 32 HA 0.00 -0.11 0.36 -0.75 4.39 3.89 3kjlG1 THR 32 HB 0.00 0.23 0.23 -0.04 4.32 4.73 3kjlG1 THR 32 HG23 0.00 -0.04 -0.12 -0.04 1.22 1.02 3kjlG1 THR 33 H 0.00 0.08 0.18 -0.55 8.28 7.99 3kjlG1 THR 33 HA 0.00 0.00 0.23 -0.75 4.39 3.87 3kjlG1 THR 33 HB 0.00 -0.02 0.06 -0.04 4.32 4.32 3kjlG1 THR 33 HG23 0.00 -0.02 0.01 -0.04 1.22 1.16