============================================================================= 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 0.769 -1.227 0.119 -99.200 -91.000 PHE 5 1.000 4.880 -3.428 0.238 -99.200 -91.000 TYR 16 0.840 -3.895 -2.133 -18.873 -99.200 -91.000 HIS 19 0.900 -5.514 -2.464 -8.607 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jshA8 PHE 1 HA -0.29 0.01 0.13 -0.75 4.62 3.73 2jshA8 PHE 1 HB2 -0.13 0.05 0.05 -0.04 3.15 3.08 2jshA8 PHE 1 HB3 -0.13 -0.02 -0.00 -0.04 3.06 2.87 2jshA8 PHE 1 HD2 -0.10 0.03 -0.02 -0.04 7.28 7.15 2jshA8 PHE 1 HE2 0.16 0.02 -0.01 -0.04 7.38 7.51 2jshA8 PHE 1 HZ 0.24 -0.00 -0.01 -0.04 7.32 7.51 2jshA8 ASN 2 H -0.27 0.29 0.02 -0.55 8.53 8.03 2jshA8 ASN 2 HA -1.28 0.15 0.82 -0.75 4.76 3.69 2jshA8 ASN 2 HB2 -0.05 -0.01 0.20 -0.04 2.88 2.98 2jshA8 ASN 2 HB3 -0.09 0.01 0.08 -0.04 2.79 2.75 2jshA8 ASN 2 HD21 -0.04 0.01 0.06 -0.04 7.03 7.01 2jshA8 ASN 2 HD22 -0.05 -0.02 0.14 -0.04 7.74 7.77 2jshA8 ALA 3 H -1.16 0.16 -0.29 -0.55 8.40 6.56 2jshA8 ALA 3 HA 0.02 0.01 0.35 -0.75 4.34 3.96 2jshA8 ALA 3 HB3 -0.09 0.01 -0.09 -0.04 1.41 1.20 2jshA8 PRO 4 HA -0.05 0.13 0.41 -0.51 4.44 4.42 2jshA8 PRO 4 HB2 -0.08 0.10 0.02 -0.04 2.28 2.27 2jshA8 PRO 4 HB3 -0.07 -0.00 0.04 -0.04 2.02 1.94 2jshA8 PRO 4 HG2 -0.14 0.11 -0.05 -0.04 2.03 1.92 2jshA8 PRO 4 HG3 -0.10 0.05 -0.02 -0.04 2.03 1.91 2jshA8 PRO 4 HD2 -0.48 -0.05 -0.41 -0.04 3.68 2.69 2jshA8 PRO 4 HD3 -0.20 0.15 -0.14 -0.04 3.65 3.42 2jshA8 PHE 5 H -0.41 -0.19 -0.76 -0.55 8.34 6.44 2jshA8 PHE 5 HA -0.03 0.13 0.29 -0.75 4.62 4.26 2jshA8 PHE 5 HB2 -0.09 -0.11 0.08 -0.04 3.15 2.98 2jshA8 PHE 5 HB3 -0.07 0.02 0.08 -0.04 3.06 3.05 2jshA8 PHE 5 HD2 -0.23 0.01 0.03 -0.04 7.28 7.05 2jshA8 PHE 5 HE2 -0.69 -0.01 -0.02 -0.04 7.38 6.62 2jshA8 PHE 5 HZ -0.38 -0.03 0.03 -0.04 7.32 6.90 2jshA8 ASP 6 H 0.17 -0.04 0.01 -0.55 8.40 8.00 2jshA8 ASP 6 HA 0.07 0.27 0.80 -0.75 4.63 5.01 2jshA8 ASP 6 HB2 0.04 -0.05 0.08 -0.04 2.71 2.74 2jshA8 ASP 6 HB3 0.03 -0.07 -0.03 -0.04 2.70 2.59 2jshA8 VAL 7 H 0.06 -0.00 -0.04 -0.55 8.24 7.71 2jshA8 VAL 7 HA 0.02 -0.12 0.37 -0.75 4.13 3.65 2jshA8 VAL 7 HB 0.01 -0.02 0.03 -0.04 2.12 2.10 2jshA8 VAL 7 HG13 0.04 0.00 0.09 -0.04 0.97 1.05 2jshA8 VAL 7 HG23 0.00 -0.01 -0.00 -0.04 0.95 0.90 2jshA8 GLY 8 H 0.00 -0.04 0.26 -0.55 8.43 8.11 2jshA8 GLY 8 HA2 -0.01 -0.04 0.35 -0.51 4.01 3.80 2jshA8 GLY 8 HA3 -0.01 0.30 0.81 -0.51 4.01 4.61 2jshA8 ILE 9 H 0.01 0.12 0.17 -0.55 8.25 8.00 2jshA8 ILE 9 HA 0.00 0.09 0.58 -0.75 4.18 4.11 2jshA8 ILE 9 HB 0.01 0.15 0.12 -0.04 1.89 2.13 2jshA8 ILE 9 HG12 0.01 -0.15 0.10 -0.04 1.49 1.41 2jshA8 ILE 9 HG13 0.02 0.20 0.04 -0.04 1.21 1.44 2jshA8 ILE 9 HG23 0.01 -0.02 -0.06 -0.04 0.93 0.83 2jshA8 ILE 9 HD13 0.02 0.00 0.03 -0.04 0.88 0.89 2jshA8 LYS 10 H 0.00 0.00 -0.45 -0.55 8.42 7.42 2jshA8 LYS 10 HA 0.01 0.12 0.44 -0.75 4.32 4.13 2jshA8 LYS 10 HB2 0.00 0.03 0.01 -0.04 1.87 1.87 2jshA8 LYS 10 HB3 0.00 0.06 0.05 -0.04 1.79 1.87 2jshA8 LYS 10 HG2 0.00 -0.18 0.07 -0.04 1.46 1.31 2jshA8 LYS 10 HG3 0.00 0.07 0.03 -0.04 1.46 1.52 2jshA8 LYS 10 HD2 0.00 0.04 0.00 -0.04 1.69 1.70 2jshA8 LYS 10 HD3 0.00 0.06 0.03 -0.04 1.68 1.73 2jshA8 LYS 10 HE2 0.00 0.08 -0.08 -0.04 2.99 2.95 2jshA8 LYS 10 HE3 0.01 0.01 -0.46 -0.04 2.99 2.51 2jshA8 LEU 11 H -0.00 0.27 -0.34 -0.55 8.37 7.75 2jshA8 LEU 11 HA 0.01 0.23 0.84 -0.75 4.35 4.68 2jshA8 LEU 11 HB2 -0.00 0.04 0.19 -0.04 1.64 1.82 2jshA8 LEU 11 HB3 0.01 0.04 0.11 -0.04 1.64 1.76 2jshA8 LEU 11 HG 0.00 0.06 -0.05 -0.04 1.64 1.62 2jshA8 LEU 11 HD13 0.01 0.05 -0.40 -0.04 0.93 0.55 2jshA8 LEU 11 HD23 -0.00 -0.03 -0.03 -0.04 0.89 0.79 2jshA8 SER 12 H 0.01 0.42 -0.34 -0.55 8.46 7.99 2jshA8 SER 12 HA -0.01 0.13 0.50 -0.75 4.49 4.36 2jshA8 SER 12 HB2 0.01 0.06 0.14 -0.04 3.95 4.12 2jshA8 SER 12 HB3 0.01 0.13 0.19 -0.04 3.93 4.23 2jshA8 GLY 13 H 0.02 0.20 0.02 -0.55 8.43 8.13 2jshA8 GLY 13 HA2 0.04 0.04 0.33 -0.51 4.01 3.92 2jshA8 GLY 13 HA3 0.03 0.08 0.28 -0.51 4.01 3.89 2jshA8 ALA 14 H 0.03 -0.11 -1.16 -0.55 8.40 6.62 2jshA8 ALA 14 HA 0.09 0.15 0.62 -0.75 4.34 4.45 2jshA8 ALA 14 HB3 0.04 -0.02 -0.00 -0.04 1.41 1.38 2jshA8 GLN 15 H -0.00 0.84 0.22 -0.55 8.47 8.97 2jshA8 GLN 15 HA -0.17 -0.02 0.38 -0.75 4.36 3.80 2jshA8 GLN 15 HB2 -0.07 -0.07 0.25 -0.04 2.15 2.21 2jshA8 GLN 15 HB3 -0.17 -0.04 0.08 -0.04 2.02 1.85 2jshA8 GLN 15 HG2 -0.08 -0.03 0.11 -0.04 2.40 2.35 2jshA8 GLN 15 HG3 -0.04 0.07 0.22 -0.04 2.39 2.60 2jshA8 GLN 15 HE21 -0.02 -0.17 -0.13 -0.04 6.97 6.61 2jshA8 GLN 15 HE22 -0.02 0.89 0.08 -0.04 7.69 8.61 2jshA8 TYR 16 H 0.05 0.26 -0.56 -0.55 8.29 7.49 2jshA8 TYR 16 HA 0.02 -0.10 0.30 -0.75 4.56 4.02 2jshA8 TYR 16 HB2 0.01 -0.11 0.03 -0.04 3.06 2.95 2jshA8 TYR 16 HB3 0.01 0.26 -0.18 -0.04 2.98 3.03 2jshA8 TYR 16 HD2 0.01 0.03 -0.37 -0.04 7.15 6.79 2jshA8 TYR 16 HE2 0.01 -0.08 -0.03 -0.04 6.85 6.71 2jshA8 GLN 17 H 0.16 0.13 0.09 -0.55 8.47 8.30 2jshA8 GLN 17 HA 0.10 -0.08 0.29 -0.75 4.36 3.92 2jshA8 GLN 17 HB2 0.12 -0.00 0.14 -0.04 2.15 2.37 2jshA8 GLN 17 HB3 0.21 -0.00 0.02 -0.04 2.02 2.21 2jshA8 GLN 17 HG2 0.27 0.39 -0.22 -0.04 2.40 2.79 2jshA8 GLN 17 HG3 0.15 -0.03 0.11 -0.04 2.39 2.59 2jshA8 GLN 17 HE21 0.20 0.00 -0.00 -0.04 6.97 7.13 2jshA8 GLN 17 HE22 0.13 -0.02 -0.02 -0.04 7.69 7.74 2jshA8 GLN 18 H -0.02 -0.13 -0.88 -0.55 8.47 6.90 2jshA8 GLN 18 HA -0.07 0.30 0.40 -0.75 4.36 4.23 2jshA8 GLN 18 HB2 -0.12 0.02 -0.14 -0.04 2.15 1.86 2jshA8 GLN 18 HB3 -0.06 -0.35 -0.03 -0.04 2.02 1.54 2jshA8 GLN 18 HG2 -0.09 -0.02 0.05 -0.04 2.40 2.30 2jshA8 GLN 18 HG3 -0.07 0.01 0.09 -0.04 2.39 2.38 2jshA8 GLN 18 HE21 -0.05 -0.04 0.04 -0.04 6.97 6.87 2jshA8 GLN 18 HE22 -0.10 0.01 0.04 -0.04 7.69 7.60 2jshA8 HIS 19 H 0.09 -0.09 -0.82 -0.55 8.41 7.05 2jshA8 HIS 19 HA -0.01 -0.14 0.16 -0.75 4.63 3.88 2jshA8 HIS 19 HB2 -0.01 -0.01 0.08 -0.04 3.26 3.28 2jshA8 HIS 19 HB3 -0.01 0.09 -0.13 -0.04 3.20 3.11 2jshA8 HIS 19 HD2 -0.02 -0.04 0.07 -0.04 6.97 6.94 2jshA8 HIS 19 HE1 -0.02 -0.04 -0.02 -0.04 7.75 7.63 2jshA8 GLY 20 H -0.06 -0.40 -0.57 -0.55 8.43 6.86 2jshA8 GLY 20 HA2 -0.17 0.22 0.70 -0.51 4.01 4.25 2jshA8 GLY 20 HA3 -0.16 0.12 0.18 -0.51 4.01 3.64 2jshA8 ARG 21 H -0.03 -0.10 -0.01 -0.55 8.46 7.76 2jshA8 ARG 21 HA 0.02 0.44 0.78 -0.75 4.34 4.82 2jshA8 ARG 21 HB2 -0.01 -0.09 0.15 -0.04 1.90 1.91 2jshA8 ARG 21 HB3 0.01 -0.03 0.03 -0.04 1.80 1.76 2jshA8 ARG 21 HG2 0.01 -0.14 -0.05 -0.04 1.67 1.44 2jshA8 ARG 21 HG3 0.01 0.23 -0.07 -0.04 1.67 1.80 2jshA8 ARG 21 HD2 -0.02 -0.04 -0.08 -0.04 3.22 3.03 2jshA8 ARG 21 HD3 -0.01 -0.01 -0.59 -0.04 3.22 2.57 2jshA8 ALA 22 H 0.01 0.03 0.05 -0.55 8.40 7.95 2jshA8 ALA 22 HA 0.02 0.22 0.45 -0.75 4.34 4.28 2jshA8 ALA 22 HB3 0.03 0.00 0.03 -0.04 1.41 1.43 2jshA8 LEU 23 H 0.01 -0.16 -0.82 -0.55 8.37 6.85 2jshA8 LEU 23 HA 0.03 -0.07 -0.10 -0.75 4.35 3.45 2jshA8 LEU 23 HB2 0.01 0.03 -0.12 -0.04 1.64 1.51 2jshA8 LEU 23 HB3 0.00 0.14 -0.37 -0.04 1.64 1.37 2jshA8 LEU 23 HG 0.02 0.26 -0.27 -0.04 1.64 1.61 2jshA8 LEU 23 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.81 2jshA8 LEU 23 HD23 0.03 0.05 -0.26 -0.04 0.89 0.67