============================================================================= 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 3.342 -2.586 3.059 -99.200 -91.000 PHE 5 1.000 13.554 -2.094 -0.366 -99.200 -91.000 TYR 16 0.840 -3.263 -2.274 -19.161 -99.200 -91.000 HIS 19 0.900 -5.610 -2.320 -8.646 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jshA9 PHE 1 HA -0.07 -0.02 0.15 -0.75 4.62 3.93 2jshA9 PHE 1 HB2 -0.03 0.01 0.06 -0.04 3.15 3.14 2jshA9 PHE 1 HB3 -0.04 0.00 -0.02 -0.04 3.06 2.96 2jshA9 PHE 1 HD2 -0.04 0.00 -0.06 -0.04 7.28 7.15 2jshA9 PHE 1 HE2 -0.04 0.01 0.02 -0.04 7.38 7.34 2jshA9 PHE 1 HZ -0.04 0.02 0.03 -0.04 7.32 7.29 2jshA9 ASN 2 H -0.02 0.29 0.01 -0.55 8.53 8.27 2jshA9 ASN 2 HA -0.18 0.15 0.81 -0.75 4.76 4.79 2jshA9 ASN 2 HB2 -0.02 -0.06 0.18 -0.04 2.88 2.95 2jshA9 ASN 2 HB3 0.06 0.04 0.09 -0.04 2.79 2.93 2jshA9 ASN 2 HD21 0.19 0.01 0.04 -0.04 7.03 7.23 2jshA9 ASN 2 HD22 0.46 -0.02 0.11 -0.04 7.74 8.24 2jshA9 ALA 3 H -0.46 0.35 -0.22 -0.55 8.40 7.53 2jshA9 ALA 3 HA -0.61 0.13 0.50 -0.75 4.34 3.60 2jshA9 ALA 3 HB3 -0.28 0.02 0.02 -0.04 1.41 1.13 2jshA9 PRO 4 HA -0.07 0.14 0.49 -0.51 4.44 4.50 2jshA9 PRO 4 HB2 -0.06 -0.07 -0.10 -0.04 2.28 2.01 2jshA9 PRO 4 HB3 -0.09 0.05 0.05 -0.04 2.02 1.99 2jshA9 PRO 4 HG2 -0.15 0.10 -0.00 -0.04 2.03 1.94 2jshA9 PRO 4 HG3 -0.18 0.08 0.04 -0.04 2.03 1.94 2jshA9 PRO 4 HD2 -0.37 0.08 0.18 -0.04 3.68 3.53 2jshA9 PRO 4 HD3 -0.33 0.14 0.18 -0.04 3.65 3.59 2jshA9 PHE 5 H -0.42 0.08 -0.52 -0.55 8.34 6.92 2jshA9 PHE 5 HA 0.00 0.05 0.27 -0.75 4.62 4.19 2jshA9 PHE 5 HB2 -0.01 -0.05 0.13 -0.04 3.15 3.17 2jshA9 PHE 5 HB3 -0.00 0.01 0.01 -0.04 3.06 3.03 2jshA9 PHE 5 HD2 -0.01 -0.09 -0.12 -0.04 7.28 7.02 2jshA9 PHE 5 HE2 -0.01 -0.10 0.06 -0.04 7.38 7.29 2jshA9 PHE 5 HZ -0.01 -0.10 0.05 -0.04 7.32 7.21 2jshA9 ASP 6 H 0.21 0.32 0.47 -0.55 8.40 8.85 2jshA9 ASP 6 HA 0.05 0.07 0.32 -0.75 4.63 4.32 2jshA9 ASP 6 HB2 0.08 -0.02 -0.17 -0.04 2.71 2.56 2jshA9 ASP 6 HB3 0.04 -0.04 0.21 -0.04 2.70 2.87 2jshA9 VAL 7 H 0.10 0.64 0.30 -0.55 8.24 8.72 2jshA9 VAL 7 HA 0.03 0.20 0.89 -0.75 4.13 4.51 2jshA9 VAL 7 HB 0.11 0.13 0.20 -0.04 2.12 2.53 2jshA9 VAL 7 HG13 0.04 -0.00 0.01 -0.04 0.97 0.97 2jshA9 VAL 7 HG23 0.02 0.02 0.05 -0.04 0.95 1.00 2jshA9 GLY 8 H 0.02 0.13 -0.19 -0.55 8.43 7.85 2jshA9 GLY 8 HA2 0.00 0.21 0.77 -0.51 4.01 4.48 2jshA9 GLY 8 HA3 -0.01 0.09 0.30 -0.51 4.01 3.88 2jshA9 ILE 9 H 0.01 0.24 -0.51 -0.55 8.25 7.44 2jshA9 ILE 9 HA -0.00 0.18 0.65 -0.75 4.18 4.26 2jshA9 ILE 9 HB 0.01 0.14 -0.05 -0.04 1.89 1.96 2jshA9 ILE 9 HG12 0.01 0.02 -0.05 -0.04 1.49 1.43 2jshA9 ILE 9 HG13 0.00 -0.07 -0.05 -0.04 1.21 1.05 2jshA9 ILE 9 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.80 2jshA9 ILE 9 HD13 0.01 0.04 -0.09 -0.04 0.88 0.80 2jshA9 LYS 10 H 0.00 0.17 -0.34 -0.55 8.42 7.69 2jshA9 LYS 10 HA 0.01 0.08 0.33 -0.75 4.32 3.98 2jshA9 LYS 10 HB2 0.00 0.01 -0.01 -0.04 1.87 1.83 2jshA9 LYS 10 HB3 0.00 0.03 0.05 -0.04 1.79 1.83 2jshA9 LYS 10 HG2 0.01 0.01 0.06 -0.04 1.46 1.49 2jshA9 LYS 10 HG3 0.01 -0.11 0.03 -0.04 1.46 1.34 2jshA9 LYS 10 HD2 0.00 -0.04 0.05 -0.04 1.69 1.66 2jshA9 LYS 10 HD3 0.01 0.10 0.15 -0.04 1.68 1.90 2jshA9 LYS 10 HE2 0.00 0.10 0.23 -0.04 2.99 3.28 2jshA9 LYS 10 HE3 0.00 -0.30 0.06 -0.04 2.99 2.71 2jshA9 LEU 11 H -0.00 0.14 -0.70 -0.55 8.37 7.26 2jshA9 LEU 11 HA 0.00 0.19 0.86 -0.75 4.35 4.65 2jshA9 LEU 11 HB2 -0.02 0.03 0.17 -0.04 1.64 1.79 2jshA9 LEU 11 HB3 -0.01 0.02 0.09 -0.04 1.64 1.70 2jshA9 LEU 11 HG -0.01 0.05 -0.06 -0.04 1.64 1.58 2jshA9 LEU 11 HD13 0.00 0.05 -0.41 -0.04 0.93 0.53 2jshA9 LEU 11 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.73 2jshA9 SER 12 H 0.01 0.46 -0.15 -0.55 8.46 8.24 2jshA9 SER 12 HA -0.01 0.14 0.86 -0.75 4.49 4.72 2jshA9 SER 12 HB2 0.00 0.01 0.02 -0.04 3.95 3.94 2jshA9 SER 12 HB3 0.01 0.24 0.19 -0.04 3.93 4.32 2jshA9 GLY 13 H 0.02 0.22 0.11 -0.55 8.43 8.24 2jshA9 GLY 13 HA2 0.04 0.06 0.36 -0.51 4.01 3.97 2jshA9 GLY 13 HA3 0.03 0.09 0.31 -0.51 4.01 3.93 2jshA9 ALA 14 H 0.03 -0.10 -0.75 -0.55 8.40 7.03 2jshA9 ALA 14 HA 0.09 0.17 0.54 -0.75 4.34 4.39 2jshA9 ALA 14 HB3 0.03 -0.01 -0.01 -0.04 1.41 1.39 2jshA9 GLN 15 H -0.02 0.10 -0.20 -0.55 8.47 7.80 2jshA9 GLN 15 HA -0.24 0.02 0.32 -0.75 4.36 3.70 2jshA9 GLN 15 HB2 -0.07 0.31 0.27 -0.04 2.15 2.61 2jshA9 GLN 15 HB3 -0.13 -0.18 0.03 -0.04 2.02 1.71 2jshA9 GLN 15 HG2 -0.16 -0.01 0.07 -0.04 2.40 2.25 2jshA9 GLN 15 HG3 -0.18 0.01 0.12 -0.04 2.39 2.29 2jshA9 GLN 15 HE21 -0.05 -0.02 0.17 -0.04 6.97 7.02 2jshA9 GLN 15 HE22 -0.04 -0.09 0.09 -0.04 7.69 7.61 2jshA9 TYR 16 H 0.03 0.23 -0.62 -0.55 8.29 7.38 2jshA9 TYR 16 HA 0.02 -0.08 0.30 -0.75 4.56 4.04 2jshA9 TYR 16 HB2 0.01 -0.11 0.04 -0.04 3.06 2.96 2jshA9 TYR 16 HB3 0.01 0.26 -0.15 -0.04 2.98 3.06 2jshA9 TYR 16 HD2 0.01 0.04 -0.39 -0.04 7.15 6.77 2jshA9 TYR 16 HE2 0.01 -0.09 -0.03 -0.04 6.85 6.70 2jshA9 GLN 17 H 0.17 0.15 0.09 -0.55 8.47 8.34 2jshA9 GLN 17 HA 0.11 -0.00 0.31 -0.75 4.36 4.03 2jshA9 GLN 17 HB2 0.12 -0.01 0.15 -0.04 2.15 2.37 2jshA9 GLN 17 HB3 0.22 -0.01 -0.00 -0.04 2.02 2.19 2jshA9 GLN 17 HG2 0.29 0.43 -0.19 -0.04 2.40 2.89 2jshA9 GLN 17 HG3 0.15 -0.05 0.12 -0.04 2.39 2.57 2jshA9 GLN 17 HE21 0.17 -0.01 0.00 -0.04 6.97 7.10 2jshA9 GLN 17 HE22 0.14 -0.02 -0.01 -0.04 7.69 7.75 2jshA9 GLN 18 H 0.02 -0.12 -0.89 -0.55 8.47 6.93 2jshA9 GLN 18 HA 0.01 0.30 0.48 -0.75 4.36 4.39 2jshA9 GLN 18 HB2 -0.15 0.19 -0.12 -0.04 2.15 2.03 2jshA9 GLN 18 HB3 -0.04 -0.34 -0.01 -0.04 2.02 1.58 2jshA9 GLN 18 HG2 -0.07 0.04 0.06 -0.04 2.40 2.38 2jshA9 GLN 18 HG3 -0.06 -0.13 0.04 -0.04 2.39 2.20 2jshA9 GLN 18 HE21 -0.05 -0.05 0.03 -0.04 6.97 6.86 2jshA9 GLN 18 HE22 0.05 0.03 0.02 -0.04 7.69 7.75 2jshA9 HIS 19 H 0.13 0.02 -0.63 -0.55 8.41 7.39 2jshA9 HIS 19 HA 0.01 -0.09 0.17 -0.75 4.63 3.97 2jshA9 HIS 19 HB2 0.01 -0.02 0.08 -0.04 3.26 3.30 2jshA9 HIS 19 HB3 0.01 0.07 -0.11 -0.04 3.20 3.12 2jshA9 HIS 19 HD2 0.01 -0.04 0.05 -0.04 6.97 6.94 2jshA9 HIS 19 HE1 -0.01 -0.03 -0.04 -0.04 7.75 7.64 2jshA9 GLY 20 H -0.04 -0.37 -0.64 -0.55 8.43 6.84 2jshA9 GLY 20 HA2 -0.16 0.18 0.64 -0.51 4.01 4.17 2jshA9 GLY 20 HA3 -0.16 0.14 0.22 -0.51 4.01 3.70 2jshA9 ARG 21 H -0.04 0.00 -0.01 -0.55 8.46 7.86 2jshA9 ARG 21 HA -0.02 0.26 0.60 -0.75 4.34 4.43 2jshA9 ARG 21 HB2 -0.03 0.00 0.22 -0.04 1.90 2.05 2jshA9 ARG 21 HB3 -0.01 -0.08 0.11 -0.04 1.80 1.78 2jshA9 ARG 21 HG2 -0.02 0.09 -0.25 -0.04 1.67 1.45 2jshA9 ARG 21 HG3 -0.01 -0.05 -0.01 -0.04 1.67 1.56 2jshA9 ARG 21 HD2 -0.03 0.18 0.00 -0.04 3.22 3.34 2jshA9 ARG 21 HD3 -0.03 0.02 -0.18 -0.04 3.22 2.99 2jshA9 ALA 22 H 0.01 0.05 0.04 -0.55 8.40 7.95 2jshA9 ALA 22 HA 0.02 0.20 0.52 -0.75 4.34 4.32 2jshA9 ALA 22 HB3 0.03 -0.00 -0.01 -0.04 1.41 1.39 2jshA9 LEU 23 H 0.01 -0.24 -0.72 -0.55 8.37 6.87 2jshA9 LEU 23 HA 0.03 -0.09 -0.10 -0.75 4.35 3.44 2jshA9 LEU 23 HB2 0.02 0.05 -0.15 -0.04 1.64 1.52 2jshA9 LEU 23 HB3 -0.00 0.12 -0.41 -0.04 1.64 1.31 2jshA9 LEU 23 HG 0.02 0.28 -0.28 -0.04 1.64 1.62 2jshA9 LEU 23 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 2jshA9 LEU 23 HD23 0.01 0.03 -0.25 -0.04 0.89 0.65