============================================================================= 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 -8.514 56.312 20.140 -99.200 -91.000 PHE 6 1.000 -5.131 49.464 22.141 -99.200 -91.000 HIS 19 0.900 9.358 32.848 24.187 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xh9B1 THR 5 HA 0.05 0.02 0.20 -0.75 4.39 3.90 1xh9B1 THR 5 HB 0.09 -0.06 0.10 -0.04 4.32 4.40 1xh9B1 THR 5 HG23 0.06 0.04 0.05 -0.04 1.22 1.33 1xh9B1 THR 6 H 0.06 0.15 0.11 -0.55 8.28 8.06 1xh9B1 THR 6 HA 0.05 0.13 0.52 -0.75 4.39 4.34 1xh9B1 THR 6 HB 0.05 -0.02 0.12 -0.04 4.32 4.44 1xh9B1 THR 6 HG23 0.03 0.02 -0.01 -0.04 1.22 1.22 1xh9B1 TYR 7 H 0.19 0.09 -0.08 -0.55 8.29 7.94 1xh9B1 TYR 7 HA 0.11 0.09 0.40 -0.75 4.56 4.41 1xh9B1 TYR 7 HB2 0.04 0.03 0.09 -0.04 3.06 3.18 1xh9B1 TYR 7 HB3 0.04 -0.04 0.09 -0.04 2.98 3.03 1xh9B1 TYR 7 HD2 0.07 -0.01 -0.04 -0.04 7.15 7.12 1xh9B1 TYR 7 HE2 0.06 0.03 -0.04 -0.04 6.85 6.85 1xh9B1 ALA 8 H 0.12 0.10 -0.31 -0.55 8.40 7.77 1xh9B1 ALA 8 HA -0.26 0.03 0.32 -0.75 4.34 3.67 1xh9B1 ALA 8 HB3 0.02 0.07 0.06 -0.04 1.41 1.52 1xh9B1 ASP 9 H 0.02 0.42 -0.28 -0.55 8.40 8.01 1xh9B1 ASP 9 HA -0.02 0.04 0.42 -0.75 4.63 4.32 1xh9B1 ASP 9 HB2 0.05 0.08 0.18 -0.04 2.71 2.97 1xh9B1 ASP 9 HB3 0.03 -0.05 0.00 -0.04 2.70 2.64 1xh9B1 PHE 10 H 0.12 0.57 -0.03 -0.55 8.34 8.45 1xh9B1 PHE 10 HA -0.04 -0.01 0.50 -0.75 4.62 4.32 1xh9B1 PHE 10 HB2 -0.02 -0.03 0.10 -0.04 3.15 3.16 1xh9B1 PHE 10 HB3 -0.08 0.09 0.18 -0.04 3.06 3.20 1xh9B1 PHE 10 HD2 -0.02 -0.02 -0.03 -0.04 7.28 7.17 1xh9B1 PHE 10 HE2 0.01 0.03 -0.04 -0.04 7.38 7.34 1xh9B1 PHE 10 HZ 0.01 0.08 0.02 -0.04 7.32 7.39 1xh9B1 ILE 11 H -0.21 0.52 -0.11 -0.55 8.25 7.90 1xh9B1 ILE 11 HA -0.38 0.02 0.31 -0.75 4.18 3.36 1xh9B1 ILE 11 HB -0.36 0.05 0.11 -0.04 1.89 1.65 1xh9B1 ILE 11 HG12 -0.68 0.16 0.06 -0.04 1.49 1.00 1xh9B1 ILE 11 HG13 -0.81 -0.07 -0.02 -0.04 1.21 0.26 1xh9B1 ILE 11 HG23 -0.16 -0.01 -0.04 -0.04 0.93 0.67 1xh9B1 ILE 11 HD13 -0.06 -0.01 -0.03 -0.04 0.88 0.74 1xh9B1 ALA 12 H -0.14 0.37 -0.33 -0.55 8.40 7.75 1xh9B1 ALA 12 HA -0.10 0.05 0.62 -0.75 4.34 4.15 1xh9B1 ALA 12 HB3 -0.06 -0.02 0.11 -0.04 1.41 1.39 1xh9B1 SER 13 H -0.19 0.39 -0.43 -0.55 8.46 7.67 1xh9B1 SER 13 HA -0.07 0.06 0.60 -0.75 4.49 4.33 1xh9B1 SER 13 HB2 -0.04 -0.14 0.15 -0.04 3.95 3.88 1xh9B1 SER 13 HB3 -0.05 0.17 0.16 -0.04 3.93 4.17 1xh9B1 GLY 14 H -0.05 0.12 0.16 -0.55 8.43 8.11 1xh9B1 GLY 14 HA2 -0.07 0.17 0.57 -0.51 4.01 4.17 1xh9B1 GLY 14 HA3 -0.04 0.01 0.38 -0.51 4.01 3.85 1xh9B1 ARG 15 H -0.13 0.14 -0.42 -0.55 8.46 7.50 1xh9B1 ARG 15 HA -0.03 0.21 0.85 -0.75 4.34 4.62 1xh9B1 ARG 15 HB2 0.05 -0.01 0.05 -0.04 1.90 1.94 1xh9B1 ARG 15 HB3 0.06 0.04 0.14 -0.04 1.80 2.00 1xh9B1 ARG 15 HG2 0.00 0.15 -0.21 -0.04 1.67 1.57 1xh9B1 ARG 15 HG3 -0.00 -0.15 -0.37 -0.04 1.67 1.10 1xh9B1 ARG 15 HD2 0.01 -0.00 -0.06 -0.04 3.22 3.13 1xh9B1 ARG 15 HD3 0.03 -0.02 -0.03 -0.04 3.22 3.16 1xh9B1 THR 16 H -0.18 0.19 -0.18 -0.55 8.28 7.55 1xh9B1 THR 16 HA -0.15 0.18 0.83 -0.75 4.39 4.50 1xh9B1 THR 16 HB -0.25 -0.05 0.09 -0.04 4.32 4.06 1xh9B1 THR 16 HG23 -0.95 -0.02 -0.09 -0.04 1.22 0.12 1xh9B1 GLY 17 H -0.05 0.03 -0.14 -0.55 8.43 7.72 1xh9B1 GLY 17 HA2 -0.01 0.13 0.68 -0.51 4.01 4.31 1xh9B1 GLY 17 HA3 -0.01 0.02 0.29 -0.51 4.01 3.79 1xh9B1 ARG 18 H 0.01 0.07 0.10 -0.55 8.46 8.08 1xh9B1 ARG 18 HA 0.03 0.05 0.39 -0.75 4.34 4.05 1xh9B1 ARG 18 HB2 0.01 -0.03 0.08 -0.04 1.90 1.92 1xh9B1 ARG 18 HB3 0.02 0.06 -0.06 -0.04 1.80 1.78 1xh9B1 ARG 18 HG2 0.02 0.03 0.03 -0.04 1.67 1.71 1xh9B1 ARG 18 HG3 0.01 -0.03 0.08 -0.04 1.67 1.68 1xh9B1 ARG 18 HD2 0.01 -0.01 0.01 -0.04 3.22 3.18 1xh9B1 ARG 18 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 1xh9B1 ARG 19 H 0.03 0.12 0.17 -0.55 8.46 8.23 1xh9B1 ARG 19 HA 0.02 0.11 0.67 -0.75 4.34 4.38 1xh9B1 ARG 19 HB2 0.03 -0.06 0.10 -0.04 1.90 1.93 1xh9B1 ARG 19 HB3 0.03 0.05 -0.00 -0.04 1.80 1.84 1xh9B1 ARG 19 HG2 0.04 -0.02 -0.04 -0.04 1.67 1.61 1xh9B1 ARG 19 HG3 0.05 0.21 -0.10 -0.04 1.67 1.79 1xh9B1 ARG 19 HD2 0.05 -0.06 0.00 -0.04 3.22 3.17 1xh9B1 ARG 19 HD3 0.09 0.11 0.02 -0.04 3.22 3.40 1xh9B1 ASN 20 H 0.02 0.14 0.15 -0.55 8.53 8.30 1xh9B1 ASN 20 HA 0.03 0.07 0.74 -0.75 4.76 4.85 1xh9B1 ASN 20 HB2 0.03 -0.02 0.05 -0.04 2.88 2.90 1xh9B1 ASN 20 HB3 0.06 0.10 0.07 -0.04 2.79 2.97 1xh9B1 ASN 20 HD21 0.02 0.00 0.00 -0.04 7.03 7.01 1xh9B1 ASN 20 HD22 0.02 -0.00 0.03 -0.04 7.74 7.74 1xh9B1 ALA 21 H 0.06 0.08 0.14 -0.55 8.40 8.13 1xh9B1 ALA 21 HA 0.05 0.07 0.66 -0.75 4.34 4.36 1xh9B1 ALA 21 HB3 0.07 0.03 0.09 -0.04 1.41 1.56 1xh9B1 ILE 22 H 0.05 0.11 0.17 -0.55 8.25 8.03 1xh9B1 ILE 22 HA -0.07 0.16 0.71 -0.75 4.18 4.22 1xh9B1 ILE 22 HB -0.05 -0.01 0.07 -0.04 1.89 1.86 1xh9B1 ILE 22 HG12 0.01 0.02 0.07 -0.04 1.49 1.54 1xh9B1 ILE 22 HG13 0.02 -0.02 -0.03 -0.04 1.21 1.14 1xh9B1 ILE 22 HG23 -0.01 0.02 -0.02 -0.04 0.93 0.87 1xh9B1 ILE 22 HD13 -0.00 -0.00 -0.05 -0.04 0.88 0.78 1xh9B1 HIS 23 H -0.28 0.21 0.08 -0.55 8.41 7.88 1xh9B1 HIS 23 HA 0.00 0.03 0.67 -0.75 4.63 4.59 1xh9B1 HIS 23 HB2 0.00 0.21 -0.07 -0.04 3.26 3.37 1xh9B1 HIS 23 HB3 0.00 0.08 -0.18 -0.04 3.20 3.06 1xh9B1 HIS 23 HD2 0.00 0.01 -0.09 -0.04 6.97 6.84 1xh9B1 HIS 23 HE1 0.00 0.03 -0.05 -0.04 7.75 7.69 1xh9B1 ASP 24 H 0.07 0.11 0.03 -0.55 8.40 8.06 1xh9B1 ASP 24 HA 0.04 0.21 0.46 -0.75 4.63 4.59 1xh9B1 ASP 24 HB2 0.01 0.04 0.05 -0.04 2.71 2.77 1xh9B1 ASP 24 HB3 0.03 0.00 0.08 -0.04 2.70 2.77