============================================================================= 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 19.461 -8.450 18.495 -99.200 -91.000 PHE 6 1.000 21.051 -4.730 11.946 -99.200 -91.000 HIS 19 0.900 26.277 10.082 -2.887 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xh5B1 THR 5 HA 0.05 0.02 0.20 -0.75 4.39 3.91 1xh5B1 THR 5 HB 0.09 -0.06 0.08 -0.04 4.32 4.39 1xh5B1 THR 5 HG23 0.06 0.04 0.04 -0.04 1.22 1.32 1xh5B1 THR 6 H 0.06 0.16 0.12 -0.55 8.28 8.06 1xh5B1 THR 6 HA 0.05 0.12 0.36 -0.75 4.39 4.17 1xh5B1 THR 6 HB 0.06 -0.03 0.11 -0.04 4.32 4.42 1xh5B1 THR 6 HG23 0.03 0.02 -0.00 -0.04 1.22 1.22 1xh5B1 TYR 7 H 0.19 0.07 -0.10 -0.55 8.29 7.91 1xh5B1 TYR 7 HA 0.10 0.09 0.42 -0.75 4.56 4.41 1xh5B1 TYR 7 HB2 0.03 0.03 0.09 -0.04 3.06 3.17 1xh5B1 TYR 7 HB3 0.03 -0.03 0.08 -0.04 2.98 3.02 1xh5B1 TYR 7 HD2 0.06 -0.01 -0.04 -0.04 7.15 7.11 1xh5B1 TYR 7 HE2 0.06 0.03 -0.04 -0.04 6.85 6.86 1xh5B1 ALA 8 H 0.12 0.10 -0.29 -0.55 8.40 7.79 1xh5B1 ALA 8 HA -0.21 0.02 0.33 -0.75 4.34 3.73 1xh5B1 ALA 8 HB3 0.03 0.06 0.05 -0.04 1.41 1.51 1xh5B1 ASP 9 H 0.02 0.46 -0.20 -0.55 8.40 8.13 1xh5B1 ASP 9 HA -0.02 0.03 0.46 -0.75 4.63 4.35 1xh5B1 ASP 9 HB2 0.04 0.06 0.17 -0.04 2.71 2.94 1xh5B1 ASP 9 HB3 0.03 -0.05 0.03 -0.04 2.70 2.66 1xh5B1 PHE 10 H 0.10 0.54 -0.12 -0.55 8.34 8.31 1xh5B1 PHE 10 HA -0.06 -0.01 0.41 -0.75 4.62 4.21 1xh5B1 PHE 10 HB2 -0.03 -0.04 0.09 -0.04 3.15 3.13 1xh5B1 PHE 10 HB3 -0.12 0.09 0.22 -0.04 3.06 3.21 1xh5B1 PHE 10 HD2 -0.05 -0.03 -0.03 -0.04 7.28 7.13 1xh5B1 PHE 10 HE2 -0.00 0.04 -0.05 -0.04 7.38 7.33 1xh5B1 PHE 10 HZ -0.00 0.08 0.02 -0.04 7.32 7.37 1xh5B1 ILE 11 H -0.23 0.58 0.04 -0.55 8.25 8.09 1xh5B1 ILE 11 HA -0.39 0.02 0.38 -0.75 4.18 3.43 1xh5B1 ILE 11 HB -0.34 0.05 0.09 -0.04 1.89 1.65 1xh5B1 ILE 11 HG12 -0.73 0.11 0.07 -0.04 1.49 0.90 1xh5B1 ILE 11 HG13 -0.63 -0.06 -0.01 -0.04 1.21 0.47 1xh5B1 ILE 11 HG23 -0.14 -0.01 -0.06 -0.04 0.93 0.68 1xh5B1 ILE 11 HD13 -0.06 -0.01 -0.01 -0.04 0.88 0.76 1xh5B1 ALA 12 H -0.15 0.38 -0.35 -0.55 8.40 7.73 1xh5B1 ALA 12 HA -0.11 0.06 0.68 -0.75 4.34 4.22 1xh5B1 ALA 12 HB3 -0.06 -0.02 0.09 -0.04 1.41 1.37 1xh5B1 SER 13 H -0.20 0.35 -0.34 -0.55 8.46 7.73 1xh5B1 SER 13 HA -0.08 0.03 0.59 -0.75 4.49 4.29 1xh5B1 SER 13 HB2 -0.05 -0.12 0.15 -0.04 3.95 3.89 1xh5B1 SER 13 HB3 -0.07 0.21 0.20 -0.04 3.93 4.23 1xh5B1 GLY 14 H -0.06 0.12 0.14 -0.55 8.43 8.08 1xh5B1 GLY 14 HA2 -0.08 0.18 0.68 -0.51 4.01 4.28 1xh5B1 GLY 14 HA3 -0.05 0.01 0.39 -0.51 4.01 3.85 1xh5B1 ARG 15 H -0.15 0.16 -0.47 -0.55 8.46 7.44 1xh5B1 ARG 15 HA -0.03 0.21 0.78 -0.75 4.34 4.55 1xh5B1 ARG 15 HB2 0.02 0.00 0.04 -0.04 1.90 1.92 1xh5B1 ARG 15 HB3 0.09 0.03 0.16 -0.04 1.80 2.04 1xh5B1 ARG 15 HG2 -0.01 0.02 -0.33 -0.04 1.67 1.31 1xh5B1 ARG 15 HG3 0.02 -0.03 -0.05 -0.04 1.67 1.57 1xh5B1 ARG 15 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.17 1xh5B1 ARG 15 HD3 0.04 0.02 0.02 -0.04 3.22 3.26 1xh5B1 THR 16 H -0.19 0.14 -0.21 -0.55 8.28 7.48 1xh5B1 THR 16 HA -0.13 0.16 0.71 -0.75 4.39 4.37 1xh5B1 THR 16 HB -0.27 -0.05 0.07 -0.04 4.32 4.03 1xh5B1 THR 16 HG23 -1.04 -0.02 -0.10 -0.04 1.22 0.01 1xh5B1 GLY 17 H -0.06 0.00 -0.13 -0.55 8.43 7.69 1xh5B1 GLY 17 HA2 -0.01 0.09 0.58 -0.51 4.01 4.17 1xh5B1 GLY 17 HA3 -0.02 0.03 0.25 -0.51 4.01 3.76 1xh5B1 ARG 18 H 0.00 0.07 0.09 -0.55 8.46 8.08 1xh5B1 ARG 18 HA 0.02 0.04 0.36 -0.75 4.34 4.00 1xh5B1 ARG 18 HB2 0.01 -0.05 0.15 -0.04 1.90 1.97 1xh5B1 ARG 18 HB3 0.01 0.03 -0.07 -0.04 1.80 1.72 1xh5B1 ARG 18 HG2 0.01 0.04 0.03 -0.04 1.67 1.71 1xh5B1 ARG 18 HG3 0.01 -0.00 0.03 -0.04 1.67 1.67 1xh5B1 ARG 18 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 1xh5B1 ARG 18 HD3 0.01 0.01 -0.01 -0.04 3.22 3.18 1xh5B1 ARG 19 H 0.02 0.11 0.17 -0.55 8.46 8.21 1xh5B1 ARG 19 HA 0.01 0.11 0.66 -0.75 4.34 4.36 1xh5B1 ARG 19 HB2 0.02 -0.06 0.10 -0.04 1.90 1.92 1xh5B1 ARG 19 HB3 0.01 0.06 -0.02 -0.04 1.80 1.80 1xh5B1 ARG 19 HG2 0.02 -0.04 -0.03 -0.04 1.67 1.59 1xh5B1 ARG 19 HG3 0.03 0.24 -0.10 -0.04 1.67 1.80 1xh5B1 ARG 19 HD2 0.04 -0.07 0.00 -0.04 3.22 3.16 1xh5B1 ARG 19 HD3 0.09 0.14 0.02 -0.04 3.22 3.42 1xh5B1 ASN 20 H -0.01 0.13 0.16 -0.55 8.53 8.27 1xh5B1 ASN 20 HA 0.00 0.05 0.65 -0.75 4.76 4.71 1xh5B1 ASN 20 HB2 -0.03 -0.03 0.09 -0.04 2.88 2.87 1xh5B1 ASN 20 HB3 -0.01 0.13 0.06 -0.04 2.79 2.93 1xh5B1 ASN 20 HD21 0.01 0.01 0.01 -0.04 7.03 7.01 1xh5B1 ASN 20 HD22 -0.01 -0.01 0.05 -0.04 7.74 7.73 1xh5B1 ALA 21 H -0.00 0.08 0.15 -0.55 8.40 8.08 1xh5B1 ALA 21 HA -0.02 0.08 0.65 -0.75 4.34 4.30 1xh5B1 ALA 21 HB3 0.00 0.00 0.10 -0.04 1.41 1.48 1xh5B1 ILE 22 H -0.04 0.07 0.13 -0.55 8.25 7.87 1xh5B1 ILE 22 HA -0.22 0.14 0.58 -0.75 4.18 3.93 1xh5B1 ILE 22 HB -0.09 0.06 0.07 -0.04 1.89 1.89 1xh5B1 ILE 22 HG12 -0.02 -0.06 0.07 -0.04 1.49 1.44 1xh5B1 ILE 22 HG13 -0.02 0.00 -0.37 -0.04 1.21 0.79 1xh5B1 ILE 22 HG23 -0.05 0.00 0.02 -0.04 0.93 0.86 1xh5B1 ILE 22 HD13 -0.01 0.00 -0.05 -0.04 0.88 0.78 1xh5B1 HIS 23 H -0.47 0.24 0.21 -0.55 8.41 7.84 1xh5B1 HIS 23 HA 0.00 0.14 0.58 -0.75 4.63 4.59 1xh5B1 HIS 23 HB2 0.00 0.04 0.09 -0.04 3.26 3.35 1xh5B1 HIS 23 HB3 0.00 0.06 -0.03 -0.04 3.20 3.19 1xh5B1 HIS 23 HD2 0.00 0.03 -0.09 -0.04 6.97 6.87 1xh5B1 HIS 23 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.67 1xh5B1 ASP 24 H 0.12 0.21 0.04 -0.55 8.40 8.22 1xh5B1 ASP 24 HA 0.11 0.27 0.74 -0.75 4.63 5.00 1xh5B1 ASP 24 HB2 0.04 0.03 0.07 -0.04 2.71 2.80 1xh5B1 ASP 24 HB3 0.04 0.05 -0.05 -0.04 2.70 2.70