============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 1 1.000 5.445 -10.330 2.190 -99.200 -91.000 PHE 5 1.000 7.422 -2.196 -0.651 -99.200 -91.000 TYR 16 0.840 -4.516 -1.801 -18.688 -99.200 -91.000 HIS 19 0.900 -5.440 -2.447 -8.655 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jshA15 PHE 1 HA 0.22 0.01 0.18 -0.75 4.62 4.27 2jshA15 PHE 1 HB2 0.05 -0.01 0.06 -0.04 3.15 3.20 2jshA15 PHE 1 HB3 0.07 -0.01 -0.01 -0.04 3.06 3.06 2jshA15 PHE 1 HD2 0.04 -0.00 -0.09 -0.04 7.28 7.19 2jshA15 PHE 1 HE2 0.02 -0.00 0.01 -0.04 7.38 7.36 2jshA15 PHE 1 HZ 0.02 -0.00 0.01 -0.04 7.32 7.31 2jshA15 ASN 2 H 0.28 0.24 0.02 -0.55 8.53 8.53 2jshA15 ASN 2 HA -0.04 0.18 0.82 -0.75 4.76 4.96 2jshA15 ASN 2 HB2 0.00 -0.01 0.25 -0.04 2.88 3.08 2jshA15 ASN 2 HB3 0.10 -0.01 0.08 -0.04 2.79 2.92 2jshA15 ASN 2 HD21 0.10 -0.01 0.01 -0.04 7.03 7.09 2jshA15 ASN 2 HD22 0.00 -0.01 0.07 -0.04 7.74 7.76 2jshA15 ALA 3 H -0.15 0.39 -0.49 -0.55 8.40 7.59 2jshA15 ALA 3 HA -0.26 0.09 0.33 -0.75 4.34 3.75 2jshA15 ALA 3 HB3 -0.69 -0.04 -0.10 -0.04 1.41 0.54 2jshA15 PRO 4 HA -0.05 0.12 0.58 -0.51 4.44 4.57 2jshA15 PRO 4 HB2 -0.07 0.01 -0.13 -0.04 2.28 2.05 2jshA15 PRO 4 HB3 -0.10 0.05 0.07 -0.04 2.02 2.00 2jshA15 PRO 4 HG2 -0.14 0.28 0.06 -0.04 2.03 2.19 2jshA15 PRO 4 HG3 -0.16 0.03 0.09 -0.04 2.03 1.95 2jshA15 PRO 4 HD2 -0.30 0.10 0.24 -0.04 3.68 3.68 2jshA15 PRO 4 HD3 -0.21 0.16 0.21 -0.04 3.65 3.76 2jshA15 PHE 5 H -0.32 0.20 -0.10 -0.55 8.34 7.57 2jshA15 PHE 5 HA -0.02 0.07 0.33 -0.75 4.62 4.24 2jshA15 PHE 5 HB2 -0.03 0.14 -0.16 -0.04 3.15 3.06 2jshA15 PHE 5 HB3 -0.01 0.01 0.02 -0.04 3.06 3.04 2jshA15 PHE 5 HD2 -0.02 0.07 -0.16 -0.04 7.28 7.12 2jshA15 PHE 5 HE2 0.00 0.03 -0.06 -0.04 7.38 7.31 2jshA15 PHE 5 HZ 0.02 0.00 -0.07 -0.04 7.32 7.23 2jshA15 ASP 6 H 0.17 0.43 0.52 -0.55 8.40 8.98 2jshA15 ASP 6 HA 0.04 0.16 0.72 -0.75 4.63 4.79 2jshA15 ASP 6 HB2 0.06 0.01 -0.02 -0.04 2.71 2.72 2jshA15 ASP 6 HB3 0.03 -0.05 0.13 -0.04 2.70 2.77 2jshA15 VAL 7 H 0.05 0.91 0.16 -0.55 8.24 8.81 2jshA15 VAL 7 HA 0.01 0.03 0.85 -0.75 4.13 4.27 2jshA15 VAL 7 HB 0.00 -0.03 0.10 -0.04 2.12 2.16 2jshA15 VAL 7 HG13 0.05 -0.01 0.10 -0.04 0.97 1.07 2jshA15 VAL 7 HG23 -0.02 -0.02 0.18 -0.04 0.95 1.05 2jshA15 GLY 8 H -0.01 0.11 0.22 -0.55 8.43 8.22 2jshA15 GLY 8 HA2 -0.02 0.04 0.31 -0.51 4.01 3.83 2jshA15 GLY 8 HA3 -0.04 0.28 0.77 -0.51 4.01 4.51 2jshA15 ILE 9 H -0.00 0.28 -0.05 -0.55 8.25 7.92 2jshA15 ILE 9 HA -0.01 0.06 0.39 -0.75 4.18 3.86 2jshA15 ILE 9 HB 0.00 0.22 0.10 -0.04 1.89 2.17 2jshA15 ILE 9 HG12 -0.00 -0.07 -0.13 -0.04 1.49 1.25 2jshA15 ILE 9 HG13 0.01 0.11 -0.02 -0.04 1.21 1.26 2jshA15 ILE 9 HG23 0.00 -0.00 -0.07 -0.04 0.93 0.82 2jshA15 ILE 9 HD13 0.00 -0.01 0.02 -0.04 0.88 0.86 2jshA15 LYS 10 H -0.00 -0.01 -0.32 -0.55 8.42 7.53 2jshA15 LYS 10 HA 0.00 0.10 0.36 -0.75 4.32 4.03 2jshA15 LYS 10 HB2 -0.00 0.01 -0.00 -0.04 1.87 1.83 2jshA15 LYS 10 HB3 0.00 0.07 0.05 -0.04 1.79 1.87 2jshA15 LYS 10 HG2 -0.00 -0.17 0.09 -0.04 1.46 1.34 2jshA15 LYS 10 HG3 -0.00 0.08 0.04 -0.04 1.46 1.54 2jshA15 LYS 10 HD2 0.00 0.06 0.03 -0.04 1.69 1.74 2jshA15 LYS 10 HD3 0.00 0.05 0.05 -0.04 1.68 1.74 2jshA15 LYS 10 HE2 0.00 0.09 -0.02 -0.04 2.99 3.02 2jshA15 LYS 10 HE3 0.00 -0.08 -0.31 -0.04 2.99 2.55 2jshA15 LEU 11 H -0.01 0.27 -0.50 -0.55 8.37 7.59 2jshA15 LEU 11 HA 0.01 0.24 0.87 -0.75 4.35 4.72 2jshA15 LEU 11 HB2 -0.01 0.01 0.18 -0.04 1.64 1.78 2jshA15 LEU 11 HB3 0.01 0.04 0.11 -0.04 1.64 1.76 2jshA15 LEU 11 HG 0.00 0.07 -0.05 -0.04 1.64 1.62 2jshA15 LEU 11 HD13 0.00 0.05 -0.41 -0.04 0.93 0.53 2jshA15 LEU 11 HD23 -0.01 0.03 -0.04 -0.04 0.89 0.83 2jshA15 SER 12 H 0.00 0.64 -0.24 -0.55 8.46 8.31 2jshA15 SER 12 HA -0.01 0.05 0.43 -0.75 4.49 4.20 2jshA15 SER 12 HB2 -0.00 -0.04 0.14 -0.04 3.95 4.01 2jshA15 SER 12 HB3 0.01 0.16 0.21 -0.04 3.93 4.26 2jshA15 GLY 13 H 0.02 0.19 -0.00 -0.55 8.43 8.08 2jshA15 GLY 13 HA2 0.04 0.06 0.34 -0.51 4.01 3.93 2jshA15 GLY 13 HA3 0.03 0.06 0.27 -0.51 4.01 3.85 2jshA15 ALA 14 H 0.03 -0.10 -1.10 -0.55 8.40 6.68 2jshA15 ALA 14 HA 0.09 0.16 0.64 -0.75 4.34 4.48 2jshA15 ALA 14 HB3 0.04 -0.02 0.03 -0.04 1.41 1.41 2jshA15 GLN 15 H 0.01 1.05 0.26 -0.55 8.47 9.25 2jshA15 GLN 15 HA -0.11 -0.01 0.37 -0.75 4.36 3.86 2jshA15 GLN 15 HB2 -0.04 0.18 0.24 -0.04 2.15 2.49 2jshA15 GLN 15 HB3 -0.10 -0.24 -0.02 -0.04 2.02 1.62 2jshA15 GLN 15 HG2 -0.10 -0.09 0.02 -0.04 2.40 2.18 2jshA15 GLN 15 HG3 -0.12 0.05 0.10 -0.04 2.39 2.38 2jshA15 GLN 15 HE21 -0.03 -0.09 0.03 -0.04 6.97 6.84 2jshA15 GLN 15 HE22 -0.05 0.03 0.04 -0.04 7.69 7.67 2jshA15 TYR 16 H 0.05 0.29 -0.30 -0.55 8.29 7.79 2jshA15 TYR 16 HA 0.01 -0.11 0.33 -0.75 4.56 4.03 2jshA15 TYR 16 HB2 0.01 -0.10 0.01 -0.04 3.06 2.93 2jshA15 TYR 16 HB3 0.00 0.30 -0.30 -0.04 2.98 2.95 2jshA15 TYR 16 HD2 0.01 0.06 -0.31 -0.04 7.15 6.87 2jshA15 TYR 16 HE2 0.01 -0.07 -0.02 -0.04 6.85 6.72 2jshA15 GLN 17 H 0.12 0.12 0.07 -0.55 8.47 8.23 2jshA15 GLN 17 HA 0.05 -0.11 0.28 -0.75 4.36 3.83 2jshA15 GLN 17 HB2 0.10 0.02 0.13 -0.04 2.15 2.36 2jshA15 GLN 17 HB3 0.19 -0.00 0.01 -0.04 2.02 2.18 2jshA15 GLN 17 HG2 0.15 0.42 -0.24 -0.04 2.40 2.69 2jshA15 GLN 17 HG3 0.13 -0.02 0.11 -0.04 2.39 2.57 2jshA15 GLN 17 HE21 0.22 0.00 -0.00 -0.04 6.97 7.14 2jshA15 GLN 17 HE22 0.14 -0.02 -0.02 -0.04 7.69 7.75 2jshA15 GLN 18 H -0.09 -0.12 -0.83 -0.55 8.47 6.88 2jshA15 GLN 18 HA -0.15 0.31 0.42 -0.75 4.36 4.18 2jshA15 GLN 18 HB2 -0.22 0.12 -0.17 -0.04 2.15 1.84 2jshA15 GLN 18 HB3 -0.12 -0.27 -0.09 -0.04 2.02 1.49 2jshA15 GLN 18 HG2 -0.10 0.09 0.12 -0.04 2.40 2.47 2jshA15 GLN 18 HG3 -0.14 0.04 0.04 -0.04 2.39 2.29 2jshA15 GLN 18 HE21 -0.13 0.06 0.01 -0.04 6.97 6.87 2jshA15 GLN 18 HE22 -0.16 0.00 -0.03 -0.04 7.69 7.46 2jshA15 HIS 19 H 0.04 -0.10 -0.85 -0.55 8.41 6.95 2jshA15 HIS 19 HA -0.04 -0.21 0.15 -0.75 4.63 3.78 2jshA15 HIS 19 HB2 -0.03 0.02 0.08 -0.04 3.26 3.28 2jshA15 HIS 19 HB3 -0.04 0.10 -0.14 -0.04 3.20 3.08 2jshA15 HIS 19 HD2 -0.04 -0.03 0.09 -0.04 6.97 6.94 2jshA15 HIS 19 HE1 -0.05 -0.04 -0.01 -0.04 7.75 7.60 2jshA15 GLY 20 H -0.12 -0.32 -0.46 -0.55 8.43 6.99 2jshA15 GLY 20 HA2 -0.27 0.30 0.86 -0.51 4.01 4.39 2jshA15 GLY 20 HA3 -0.20 0.06 0.15 -0.51 4.01 3.50 2jshA15 ARG 21 H -0.08 -0.08 -0.02 -0.55 8.46 7.73 2jshA15 ARG 21 HA -0.06 0.35 0.80 -0.75 4.34 4.68 2jshA15 ARG 21 HB2 -0.04 -0.12 0.05 -0.04 1.90 1.75 2jshA15 ARG 21 HB3 -0.02 0.08 -0.08 -0.04 1.80 1.75 2jshA15 ARG 21 HG2 -0.02 -0.06 -0.34 -0.04 1.67 1.21 2jshA15 ARG 21 HG3 -0.02 0.16 -0.30 -0.04 1.67 1.46 2jshA15 ARG 21 HD2 -0.04 0.18 -0.45 -0.04 3.22 2.86 2jshA15 ARG 21 HD3 -0.07 0.07 -0.51 -0.04 3.22 2.67 2jshA15 ALA 22 H -0.02 0.06 0.06 -0.55 8.40 7.95 2jshA15 ALA 22 HA -0.00 0.20 0.37 -0.75 4.34 4.14 2jshA15 ALA 22 HB3 0.01 -0.00 0.06 -0.04 1.41 1.43 2jshA15 LEU 23 H -0.03 -0.21 -0.89 -0.55 8.37 6.69 2jshA15 LEU 23 HA -0.00 -0.01 -0.15 -0.75 4.35 3.43 2jshA15 LEU 23 HB2 -0.00 0.29 -0.12 -0.04 1.64 1.77 2jshA15 LEU 23 HB3 0.01 0.01 -0.02 -0.04 1.64 1.59 2jshA15 LEU 23 HG -0.03 0.15 -0.45 -0.04 1.64 1.27 2jshA15 LEU 23 HD13 -0.02 0.01 -0.11 -0.04 0.93 0.76 2jshA15 LEU 23 HD23 -0.03 0.02 -0.17 -0.04 0.89 0.67