============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 3 0.840 -2.801 37.324 10.338 -99.200 -91.000 PHE 6 1.000 -3.209 30.863 13.276 -99.200 -91.000 HIS 19 0.900 -6.224 11.801 27.478 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xh8B1 THR 5 HA 0.04 0.03 0.20 -0.75 4.39 3.91 1xh8B1 THR 5 HB 0.08 -0.06 0.11 -0.04 4.32 4.40 1xh8B1 THR 5 HG23 0.05 0.04 0.05 -0.04 1.22 1.32 1xh8B1 THR 6 H 0.06 0.15 0.12 -0.55 8.28 8.06 1xh8B1 THR 6 HA 0.05 0.14 0.50 -0.75 4.39 4.32 1xh8B1 THR 6 HB 0.05 -0.02 0.10 -0.04 4.32 4.41 1xh8B1 THR 6 HG23 0.02 0.02 -0.01 -0.04 1.22 1.22 1xh8B1 TYR 7 H 0.19 0.09 -0.07 -0.55 8.29 7.95 1xh8B1 TYR 7 HA 0.11 0.10 0.52 -0.75 4.56 4.53 1xh8B1 TYR 7 HB2 0.04 0.02 0.09 -0.04 3.06 3.17 1xh8B1 TYR 7 HB3 0.04 -0.02 0.05 -0.04 2.98 3.01 1xh8B1 TYR 7 HD2 0.08 0.00 -0.05 -0.04 7.15 7.14 1xh8B1 TYR 7 HE2 0.09 0.03 -0.04 -0.04 6.85 6.89 1xh8B1 ALA 8 H 0.11 0.12 -0.29 -0.55 8.40 7.80 1xh8B1 ALA 8 HA -0.16 0.02 0.43 -0.75 4.34 3.88 1xh8B1 ALA 8 HB3 0.02 0.07 0.07 -0.04 1.41 1.54 1xh8B1 ASP 9 H 0.02 0.44 -0.24 -0.55 8.40 8.07 1xh8B1 ASP 9 HA -0.00 0.03 0.36 -0.75 4.63 4.26 1xh8B1 ASP 9 HB2 0.05 0.11 0.18 -0.04 2.71 3.01 1xh8B1 ASP 9 HB3 0.03 -0.04 0.01 -0.04 2.70 2.66 1xh8B1 PHE 10 H 0.11 0.48 -0.14 -0.55 8.34 8.24 1xh8B1 PHE 10 HA -0.05 0.01 0.40 -0.75 4.62 4.23 1xh8B1 PHE 10 HB2 -0.02 -0.00 0.12 -0.04 3.15 3.20 1xh8B1 PHE 10 HB3 -0.15 0.12 0.19 -0.04 3.06 3.17 1xh8B1 PHE 10 HD2 -0.02 -0.02 -0.02 -0.04 7.28 7.19 1xh8B1 PHE 10 HE2 0.02 0.05 -0.03 -0.04 7.38 7.38 1xh8B1 PHE 10 HZ 0.01 0.08 0.02 -0.04 7.32 7.39 1xh8B1 ILE 11 H -0.26 0.52 -0.08 -0.55 8.25 7.88 1xh8B1 ILE 11 HA -0.41 -0.01 0.45 -0.75 4.18 3.46 1xh8B1 ILE 11 HB -0.25 0.09 0.12 -0.04 1.89 1.82 1xh8B1 ILE 11 HG12 -0.88 0.21 0.06 -0.04 1.49 0.84 1xh8B1 ILE 11 HG13 -0.49 -0.05 -0.00 -0.04 1.21 0.63 1xh8B1 ILE 11 HG23 -0.15 -0.01 -0.05 -0.04 0.93 0.67 1xh8B1 ILE 11 HD13 -0.27 -0.02 -0.04 -0.04 0.88 0.51 1xh8B1 ALA 12 H -0.12 0.52 -0.23 -0.55 8.40 8.03 1xh8B1 ALA 12 HA -0.08 0.00 0.41 -0.75 4.34 3.92 1xh8B1 ALA 12 HB3 -0.04 0.01 0.10 -0.04 1.41 1.43 1xh8B1 SER 13 H -0.11 0.36 -0.42 -0.55 8.46 7.74 1xh8B1 SER 13 HA -0.04 0.04 0.35 -0.75 4.49 4.09 1xh8B1 SER 13 HB2 -0.00 -0.05 0.09 -0.04 3.95 3.94 1xh8B1 SER 13 HB3 0.01 0.08 0.12 -0.04 3.93 4.10 1xh8B1 GLY 14 H -0.15 0.37 -0.35 -0.55 8.43 7.75 1xh8B1 GLY 14 HA2 -0.11 0.01 0.31 -0.51 4.01 3.71 1xh8B1 GLY 14 HA3 -0.07 0.11 0.55 -0.51 4.01 4.09 1xh8B1 ARG 15 H -0.18 0.16 -0.32 -0.55 8.46 7.57 1xh8B1 ARG 15 HA -0.05 0.18 0.76 -0.75 4.34 4.48 1xh8B1 ARG 15 HB2 0.02 -0.01 0.03 -0.04 1.90 1.89 1xh8B1 ARG 15 HB3 0.04 -0.00 0.13 -0.04 1.80 1.93 1xh8B1 ARG 15 HG2 -0.01 0.06 -0.15 -0.04 1.67 1.53 1xh8B1 ARG 15 HG3 -0.02 0.14 -0.31 -0.04 1.67 1.44 1xh8B1 ARG 15 HD2 0.01 0.00 -0.04 -0.04 3.22 3.15 1xh8B1 ARG 15 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.16 1xh8B1 THR 16 H -0.22 0.11 -0.32 -0.55 8.28 7.30 1xh8B1 THR 16 HA -0.22 0.19 0.75 -0.75 4.39 4.35 1xh8B1 THR 16 HB -0.19 -0.02 0.06 -0.04 4.32 4.14 1xh8B1 THR 16 HG23 -0.97 -0.01 -0.10 -0.04 1.22 0.10 1xh8B1 GLY 17 H -0.06 0.06 -0.14 -0.55 8.43 7.75 1xh8B1 GLY 17 HA2 -0.00 0.10 0.62 -0.51 4.01 4.21 1xh8B1 GLY 17 HA3 -0.02 0.02 0.29 -0.51 4.01 3.79 1xh8B1 ARG 18 H 0.01 0.06 0.12 -0.55 8.46 8.09 1xh8B1 ARG 18 HA 0.02 0.04 0.37 -0.75 4.34 4.02 1xh8B1 ARG 18 HB2 0.01 -0.03 0.10 -0.04 1.90 1.93 1xh8B1 ARG 18 HB3 0.01 0.05 -0.07 -0.04 1.80 1.75 1xh8B1 ARG 18 HG2 0.02 0.03 0.03 -0.04 1.67 1.71 1xh8B1 ARG 18 HG3 0.01 -0.03 0.06 -0.04 1.67 1.68 1xh8B1 ARG 18 HD2 0.01 -0.02 0.03 -0.04 3.22 3.20 1xh8B1 ARG 18 HD3 0.01 0.01 -0.00 -0.04 3.22 3.20 1xh8B1 ARG 19 H 0.02 0.13 0.18 -0.55 8.46 8.23 1xh8B1 ARG 19 HA 0.02 0.11 0.61 -0.75 4.34 4.33 1xh8B1 ARG 19 HB2 0.03 -0.07 0.11 -0.04 1.90 1.93 1xh8B1 ARG 19 HB3 0.03 0.06 -0.04 -0.04 1.80 1.80 1xh8B1 ARG 19 HG2 0.04 -0.01 -0.05 -0.04 1.67 1.60 1xh8B1 ARG 19 HG3 0.04 0.21 -0.17 -0.04 1.67 1.71 1xh8B1 ARG 19 HD2 0.05 -0.06 -0.01 -0.04 3.22 3.16 1xh8B1 ARG 19 HD3 0.09 0.13 -0.00 -0.04 3.22 3.40 1xh8B1 ASN 20 H 0.01 0.15 0.17 -0.55 8.53 8.31 1xh8B1 ASN 20 HA 0.01 0.09 0.82 -0.75 4.76 4.92 1xh8B1 ASN 20 HB2 0.01 0.00 0.11 -0.04 2.88 2.96 1xh8B1 ASN 20 HB3 0.01 0.09 0.11 -0.04 2.79 2.95 1xh8B1 ASN 20 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.97 1xh8B1 ASN 20 HD22 0.01 0.01 0.03 -0.04 7.74 7.75 1xh8B1 ALA 21 H 0.00 0.07 0.16 -0.55 8.40 8.09 1xh8B1 ALA 21 HA 0.02 0.10 0.67 -0.75 4.34 4.37 1xh8B1 ALA 21 HB3 -0.00 0.01 0.11 -0.04 1.41 1.49 1xh8B1 ILE 22 H 0.03 0.16 0.19 -0.55 8.25 8.09 1xh8B1 ILE 22 HA 0.10 0.19 0.84 -0.75 4.18 4.56 1xh8B1 ILE 22 HB 0.06 0.01 0.10 -0.04 1.89 2.02 1xh8B1 ILE 22 HG12 0.03 0.02 -0.03 -0.04 1.49 1.47 1xh8B1 ILE 22 HG13 0.03 -0.05 0.06 -0.04 1.21 1.21 1xh8B1 ILE 22 HG23 0.04 0.03 -0.18 -0.04 0.93 0.77 1xh8B1 ILE 22 HD13 0.04 -0.01 -0.22 -0.04 0.88 0.65 1xh8B1 HIS 23 H 0.22 0.35 0.23 -0.55 8.41 8.66 1xh8B1 HIS 23 HA 0.00 0.08 0.36 -0.75 4.63 4.32 1xh8B1 HIS 23 HB2 0.00 -0.03 0.17 -0.04 3.26 3.37 1xh8B1 HIS 23 HB3 0.00 0.12 -0.15 -0.04 3.20 3.13 1xh8B1 HIS 23 HD2 0.00 0.03 -0.05 -0.04 6.97 6.92 1xh8B1 HIS 23 HE1 0.00 -0.01 -0.07 -0.04 7.75 7.63 1xh8B1 ASP 24 H -0.04 0.17 0.05 -0.55 8.40 8.04 1xh8B1 ASP 24 HA -0.22 0.23 0.65 -0.75 4.63 4.53 1xh8B1 ASP 24 HB2 -0.08 0.05 0.08 -0.04 2.71 2.71 1xh8B1 ASP 24 HB3 -0.06 0.01 0.04 -0.04 2.70 2.65