============================================================================= 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 13.563 -4.160 -3.866 -99.200 -91.000 PHE 5 1.000 7.012 -5.628 -0.556 -99.200 -91.000 TYR 16 0.840 -4.114 -2.146 -18.797 -99.200 -91.000 HIS 19 0.900 -5.490 -2.321 -8.604 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jshA14 PHE 1 HA 0.05 -0.03 0.15 -0.75 4.62 4.04 2jshA14 PHE 1 HB2 0.02 0.00 0.04 -0.04 3.15 3.17 2jshA14 PHE 1 HB3 0.01 -0.05 -0.01 -0.04 3.06 2.96 2jshA14 PHE 1 HD2 0.04 0.00 -0.07 -0.04 7.28 7.21 2jshA14 PHE 1 HE2 0.05 0.02 -0.03 -0.04 7.38 7.37 2jshA14 PHE 1 HZ 0.05 -0.00 -0.02 -0.04 7.32 7.31 2jshA14 ASN 2 H 0.10 0.12 0.07 -0.55 8.53 8.28 2jshA14 ASN 2 HA -0.04 -0.06 0.35 -0.75 4.76 4.25 2jshA14 ASN 2 HB2 -0.07 0.01 -0.04 -0.04 2.88 2.74 2jshA14 ASN 2 HB3 -0.01 -0.02 0.12 -0.04 2.79 2.85 2jshA14 ASN 2 HD21 -0.05 0.02 0.05 -0.04 7.03 7.01 2jshA14 ASN 2 HD22 0.00 0.02 0.02 -0.04 7.74 7.75 2jshA14 ALA 3 H -0.28 0.18 0.26 -0.55 8.40 8.02 2jshA14 ALA 3 HA -0.41 0.12 0.45 -0.75 4.34 3.73 2jshA14 ALA 3 HB3 -1.64 0.03 -0.05 -0.04 1.41 -0.29 2jshA14 PRO 4 HA -0.14 0.12 0.53 -0.51 4.44 4.43 2jshA14 PRO 4 HB2 -0.01 0.05 0.11 -0.04 2.28 2.39 2jshA14 PRO 4 HB3 -0.08 0.03 0.13 -0.04 2.02 2.05 2jshA14 PRO 4 HG2 0.04 0.04 0.04 -0.04 2.03 2.11 2jshA14 PRO 4 HG3 -0.09 0.05 0.08 -0.04 2.03 2.03 2jshA14 PRO 4 HD2 -1.22 0.11 0.19 -0.04 3.68 2.72 2jshA14 PRO 4 HD3 -0.41 0.16 0.21 -0.04 3.65 3.57 2jshA14 PHE 5 H -0.73 -0.01 -0.68 -0.55 8.34 6.37 2jshA14 PHE 5 HA -0.08 0.18 0.42 -0.75 4.62 4.38 2jshA14 PHE 5 HB2 -0.20 0.01 0.03 -0.04 3.15 2.94 2jshA14 PHE 5 HB3 -0.13 0.02 0.13 -0.04 3.06 3.05 2jshA14 PHE 5 HD2 -0.23 0.02 -0.11 -0.04 7.28 6.92 2jshA14 PHE 5 HE2 -0.12 0.04 -0.01 -0.04 7.38 7.25 2jshA14 PHE 5 HZ -0.07 0.02 0.01 -0.04 7.32 7.23 2jshA14 ASP 6 H 0.13 0.19 0.03 -0.55 8.40 8.20 2jshA14 ASP 6 HA 0.03 0.13 0.53 -0.75 4.63 4.57 2jshA14 ASP 6 HB2 0.06 -0.05 0.21 -0.04 2.71 2.89 2jshA14 ASP 6 HB3 0.04 0.10 0.12 -0.04 2.70 2.92 2jshA14 VAL 7 H -0.02 0.68 -0.59 -0.55 8.24 7.77 2jshA14 VAL 7 HA 0.04 0.18 0.77 -0.75 4.13 4.37 2jshA14 VAL 7 HB -0.13 0.05 -0.02 -0.04 2.12 1.98 2jshA14 VAL 7 HG13 -0.08 -0.02 -0.05 -0.04 0.97 0.79 2jshA14 VAL 7 HG23 -0.02 0.01 0.08 -0.04 0.95 0.98 2jshA14 GLY 8 H -0.00 0.16 -0.11 -0.55 8.43 7.92 2jshA14 GLY 8 HA2 -0.01 0.24 0.77 -0.51 4.01 4.50 2jshA14 GLY 8 HA3 -0.02 0.12 0.27 -0.51 4.01 3.87 2jshA14 ILE 9 H 0.02 0.24 -0.41 -0.55 8.25 7.55 2jshA14 ILE 9 HA 0.01 0.00 0.33 -0.75 4.18 3.77 2jshA14 ILE 9 HB 0.04 0.13 0.02 -0.04 1.89 2.04 2jshA14 ILE 9 HG12 0.02 -0.09 0.04 -0.04 1.49 1.42 2jshA14 ILE 9 HG13 0.04 0.09 0.01 -0.04 1.21 1.31 2jshA14 ILE 9 HG23 0.04 0.02 -0.21 -0.04 0.93 0.73 2jshA14 ILE 9 HD13 0.02 0.00 -0.01 -0.04 0.88 0.86 2jshA14 LYS 10 H 0.02 0.15 -0.48 -0.55 8.42 7.55 2jshA14 LYS 10 HA 0.01 0.05 0.28 -0.75 4.32 3.91 2jshA14 LYS 10 HB2 0.01 0.03 -0.02 -0.04 1.87 1.84 2jshA14 LYS 10 HB3 0.01 0.04 -0.04 -0.04 1.79 1.76 2jshA14 LYS 10 HG2 0.01 0.02 0.02 -0.04 1.46 1.47 2jshA14 LYS 10 HG3 0.02 -0.04 0.01 -0.04 1.46 1.41 2jshA14 LYS 10 HD2 0.01 0.03 0.03 -0.04 1.69 1.71 2jshA14 LYS 10 HD3 0.02 -0.00 0.02 -0.04 1.68 1.67 2jshA14 LYS 10 HE2 0.01 -0.08 -0.10 -0.04 2.99 2.78 2jshA14 LYS 10 HE3 0.03 0.16 0.07 -0.04 2.99 3.21 2jshA14 LEU 11 H 0.00 0.43 -0.76 -0.55 8.37 7.49 2jshA14 LEU 11 HA 0.01 0.17 0.85 -0.75 4.35 4.63 2jshA14 LEU 11 HB2 -0.01 0.04 0.17 -0.04 1.64 1.80 2jshA14 LEU 11 HB3 0.01 -0.02 0.13 -0.04 1.64 1.72 2jshA14 LEU 11 HG 0.00 0.03 -0.06 -0.04 1.64 1.57 2jshA14 LEU 11 HD13 0.01 0.01 -0.26 -0.04 0.93 0.65 2jshA14 LEU 11 HD23 -0.00 -0.04 -0.12 -0.04 0.89 0.69 2jshA14 SER 12 H 0.01 0.77 0.02 -0.55 8.46 8.71 2jshA14 SER 12 HA -0.00 0.07 0.54 -0.75 4.49 4.35 2jshA14 SER 12 HB2 0.01 -0.07 0.13 -0.04 3.95 3.99 2jshA14 SER 12 HB3 0.02 0.15 0.25 -0.04 3.93 4.30 2jshA14 GLY 13 H 0.02 0.20 0.07 -0.55 8.43 8.18 2jshA14 GLY 13 HA2 0.04 0.05 0.34 -0.51 4.01 3.93 2jshA14 GLY 13 HA3 0.03 0.07 0.29 -0.51 4.01 3.90 2jshA14 ALA 14 H 0.03 -0.11 -1.05 -0.55 8.40 6.74 2jshA14 ALA 14 HA 0.09 0.16 0.63 -0.75 4.34 4.47 2jshA14 ALA 14 HB3 0.04 -0.00 -0.00 -0.04 1.41 1.40 2jshA14 GLN 15 H -0.00 0.65 0.10 -0.55 8.47 8.67 2jshA14 GLN 15 HA -0.16 -0.02 0.38 -0.75 4.36 3.80 2jshA14 GLN 15 HB2 -0.07 -0.08 0.27 -0.04 2.15 2.24 2jshA14 GLN 15 HB3 -0.17 -0.07 0.07 -0.04 2.02 1.81 2jshA14 GLN 15 HG2 -0.08 -0.05 0.11 -0.04 2.40 2.33 2jshA14 GLN 15 HG3 -0.05 -0.02 0.23 -0.04 2.39 2.52 2jshA14 GLN 15 HE21 -0.02 -0.07 0.05 -0.04 6.97 6.89 2jshA14 GLN 15 HE22 -0.02 0.31 0.11 -0.04 7.69 8.05 2jshA14 TYR 16 H 0.05 0.30 -0.53 -0.55 8.29 7.56 2jshA14 TYR 16 HA 0.02 -0.09 0.30 -0.75 4.56 4.03 2jshA14 TYR 16 HB2 0.01 -0.11 0.02 -0.04 3.06 2.95 2jshA14 TYR 16 HB3 0.01 0.25 -0.20 -0.04 2.98 3.00 2jshA14 TYR 16 HD2 0.02 0.04 -0.37 -0.04 7.15 6.79 2jshA14 TYR 16 HE2 0.01 -0.08 -0.03 -0.04 6.85 6.71 2jshA14 GLN 17 H 0.16 0.14 0.08 -0.55 8.47 8.31 2jshA14 GLN 17 HA 0.10 0.08 0.29 -0.75 4.36 4.07 2jshA14 GLN 17 HB2 0.12 -0.01 0.14 -0.04 2.15 2.36 2jshA14 GLN 17 HB3 0.21 -0.01 0.02 -0.04 2.02 2.20 2jshA14 GLN 17 HG2 0.27 0.38 -0.22 -0.04 2.40 2.79 2jshA14 GLN 17 HG3 0.16 -0.04 0.11 -0.04 2.39 2.58 2jshA14 GLN 17 HE21 0.20 -0.00 -0.00 -0.04 6.97 7.12 2jshA14 GLN 17 HE22 0.12 -0.02 -0.02 -0.04 7.69 7.73 2jshA14 GLN 18 H -0.02 -0.10 -0.85 -0.55 8.47 6.94 2jshA14 GLN 18 HA -0.08 0.30 0.39 -0.75 4.36 4.21 2jshA14 GLN 18 HB2 -0.12 0.03 -0.14 -0.04 2.15 1.88 2jshA14 GLN 18 HB3 -0.07 -0.37 -0.04 -0.04 2.02 1.50 2jshA14 GLN 18 HG2 -0.16 0.18 0.06 -0.04 2.40 2.44 2jshA14 GLN 18 HG3 -0.10 -0.03 0.04 -0.04 2.39 2.27 2jshA14 GLN 18 HE21 -0.08 -0.13 -0.02 -0.04 6.97 6.70 2jshA14 GLN 18 HE22 -0.13 0.08 -0.02 -0.04 7.69 7.59 2jshA14 HIS 19 H 0.09 0.03 -0.83 -0.55 8.41 7.16 2jshA14 HIS 19 HA -0.00 -0.29 0.17 -0.75 4.63 3.75 2jshA14 HIS 19 HB2 0.00 -0.04 0.08 -0.04 3.26 3.27 2jshA14 HIS 19 HB3 0.00 0.14 -0.13 -0.04 3.20 3.17 2jshA14 HIS 19 HD2 -0.00 -0.05 0.08 -0.04 6.97 6.95 2jshA14 HIS 19 HE1 -0.02 -0.03 -0.01 -0.04 7.75 7.65 2jshA14 GLY 20 H -0.07 -0.34 -0.58 -0.55 8.43 6.89 2jshA14 GLY 20 HA2 -0.20 0.25 0.75 -0.51 4.01 4.30 2jshA14 GLY 20 HA3 -0.17 0.12 0.18 -0.51 4.01 3.63 2jshA14 ARG 21 H -0.05 -0.03 -0.02 -0.55 8.46 7.81 2jshA14 ARG 21 HA -0.01 0.27 0.72 -0.75 4.34 4.57 2jshA14 ARG 21 HB2 -0.02 -0.02 0.10 -0.04 1.90 1.92 2jshA14 ARG 21 HB3 0.00 0.05 -0.01 -0.04 1.80 1.80 2jshA14 ARG 21 HG2 0.01 -0.04 -0.10 -0.04 1.67 1.50 2jshA14 ARG 21 HG3 0.00 0.07 -0.05 -0.04 1.67 1.65 2jshA14 ARG 21 HD2 -0.02 0.18 -0.41 -0.04 3.22 2.94 2jshA14 ARG 21 HD3 -0.01 -0.32 -0.42 -0.04 3.22 2.43 2jshA14 ALA 22 H 0.00 0.04 0.04 -0.55 8.40 7.94 2jshA14 ALA 22 HA 0.01 0.20 0.52 -0.75 4.34 4.32 2jshA14 ALA 22 HB3 0.02 0.02 0.02 -0.04 1.41 1.44 2jshA14 LEU 23 H -0.00 -0.25 -0.69 -0.55 8.37 6.88 2jshA14 LEU 23 HA 0.02 0.02 -0.17 -0.75 4.35 3.47 2jshA14 LEU 23 HB2 0.02 0.20 -0.57 -0.04 1.64 1.25 2jshA14 LEU 23 HB3 0.03 0.03 0.01 -0.04 1.64 1.66 2jshA14 LEU 23 HG 0.00 0.02 -0.26 -0.04 1.64 1.37 2jshA14 LEU 23 HD13 -0.01 0.03 -0.32 -0.04 0.93 0.59 2jshA14 LEU 23 HD23 0.01 0.00 -0.08 -0.04 0.89 0.78