============================================================================= 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 19.563 -8.301 16.928 -99.200 -91.000 PHE 6 1.000 22.098 -4.674 11.511 -99.200 -91.000 HIS 19 0.900 23.796 10.272 -6.204 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1q8uB1 THR 5 HA 0.04 0.02 0.21 -0.75 4.39 3.90 1q8uB1 THR 5 HB 0.08 -0.07 0.07 -0.04 4.32 4.35 1q8uB1 THR 5 HG23 0.05 0.04 0.05 -0.04 1.22 1.31 1q8uB1 THR 6 H 0.06 0.15 0.12 -0.55 8.28 8.06 1q8uB1 THR 6 HA 0.05 0.12 0.38 -0.75 4.39 4.19 1q8uB1 THR 6 HB 0.06 -0.02 0.12 -0.04 4.32 4.44 1q8uB1 THR 6 HG23 0.04 0.02 -0.02 -0.04 1.22 1.21 1q8uB1 TYR 7 H 0.19 0.09 -0.11 -0.55 8.29 7.91 1q8uB1 TYR 7 HA 0.11 0.10 0.47 -0.75 4.56 4.49 1q8uB1 TYR 7 HB2 0.03 0.02 0.09 -0.04 3.06 3.16 1q8uB1 TYR 7 HB3 0.04 -0.01 0.08 -0.04 2.98 3.04 1q8uB1 TYR 7 HD2 0.06 -0.00 -0.05 -0.04 7.15 7.11 1q8uB1 TYR 7 HE2 0.09 0.03 -0.03 -0.04 6.85 6.89 1q8uB1 ALA 8 H 0.11 0.11 -0.27 -0.55 8.40 7.81 1q8uB1 ALA 8 HA -0.11 0.03 0.39 -0.75 4.34 3.90 1q8uB1 ALA 8 HB3 0.03 0.07 0.05 -0.04 1.41 1.52 1q8uB1 ASP 9 H 0.02 0.40 -0.23 -0.55 8.40 8.05 1q8uB1 ASP 9 HA -0.01 0.05 0.41 -0.75 4.63 4.33 1q8uB1 ASP 9 HB2 0.05 0.09 0.16 -0.04 2.71 2.96 1q8uB1 ASP 9 HB3 0.03 -0.05 0.01 -0.04 2.70 2.65 1q8uB1 PHE 10 H 0.09 0.44 -0.15 -0.55 8.34 8.17 1q8uB1 PHE 10 HA -0.06 -0.01 0.41 -0.75 4.62 4.21 1q8uB1 PHE 10 HB2 -0.04 -0.03 0.11 -0.04 3.15 3.15 1q8uB1 PHE 10 HB3 -0.16 0.09 0.19 -0.04 3.06 3.13 1q8uB1 PHE 10 HD2 -0.07 -0.03 -0.03 -0.04 7.28 7.11 1q8uB1 PHE 10 HE2 0.01 0.02 -0.03 -0.04 7.38 7.34 1q8uB1 PHE 10 HZ 0.00 0.07 0.02 -0.04 7.32 7.38 1q8uB1 ILE 11 H -0.25 0.52 -0.05 -0.55 8.25 7.91 1q8uB1 ILE 11 HA -0.49 0.06 0.40 -0.75 4.18 3.40 1q8uB1 ILE 11 HB -0.21 -0.03 0.10 -0.04 1.89 1.72 1q8uB1 ILE 11 HG12 -0.28 0.10 0.13 -0.04 1.49 1.39 1q8uB1 ILE 11 HG13 -0.16 0.05 -0.16 -0.04 1.21 0.90 1q8uB1 ILE 11 HG23 -0.52 0.02 0.02 -0.04 0.93 0.40 1q8uB1 ILE 11 HD13 -0.14 -0.04 -0.04 -0.04 0.88 0.62 1q8uB1 ALA 12 H -0.15 0.30 -0.42 -0.55 8.40 7.58 1q8uB1 ALA 12 HA -0.11 0.11 0.81 -0.75 4.34 4.39 1q8uB1 ALA 12 HB3 -0.06 -0.01 0.09 -0.04 1.41 1.39 1q8uB1 SER 13 H -0.21 0.38 -0.32 -0.55 8.46 7.76 1q8uB1 SER 13 HA -0.07 0.07 0.56 -0.75 4.49 4.29 1q8uB1 SER 13 HB2 -0.04 -0.17 0.16 -0.04 3.95 3.86 1q8uB1 SER 13 HB3 -0.06 0.16 0.16 -0.04 3.93 4.15 1q8uB1 GLY 14 H -0.05 0.12 0.15 -0.55 8.43 8.10 1q8uB1 GLY 14 HA2 -0.06 0.15 0.42 -0.51 4.01 4.01 1q8uB1 GLY 14 HA3 -0.04 0.00 0.33 -0.51 4.01 3.80 1q8uB1 ARG 15 H -0.09 0.06 -0.33 -0.55 8.46 7.55 1q8uB1 ARG 15 HA -0.04 0.25 1.00 -0.75 4.34 4.80 1q8uB1 ARG 15 HB2 0.05 -0.03 0.10 -0.04 1.90 1.97 1q8uB1 ARG 15 HB3 0.05 0.05 0.16 -0.04 1.80 2.01 1q8uB1 ARG 15 HG2 0.00 0.09 -0.06 -0.04 1.67 1.66 1q8uB1 ARG 15 HG3 -0.00 -0.13 -0.48 -0.04 1.67 1.01 1q8uB1 ARG 15 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.14 1q8uB1 ARG 15 HD3 0.03 -0.03 -0.03 -0.04 3.22 3.15 1q8uB1 THR 16 H -0.15 0.18 -0.16 -0.55 8.28 7.60 1q8uB1 THR 16 HA -0.20 0.17 0.76 -0.75 4.39 4.36 1q8uB1 THR 16 HB -0.25 -0.05 0.07 -0.04 4.32 4.05 1q8uB1 THR 16 HG23 -0.69 0.03 -0.07 -0.04 1.22 0.45 1q8uB1 GLY 17 H -0.05 0.01 -0.11 -0.55 8.43 7.75 1q8uB1 GLY 17 HA2 -0.00 0.13 0.71 -0.51 4.01 4.33 1q8uB1 GLY 17 HA3 -0.01 0.01 0.30 -0.51 4.01 3.80 1q8uB1 ARG 18 H 0.01 0.06 0.09 -0.55 8.46 8.07 1q8uB1 ARG 18 HA 0.03 0.04 0.35 -0.75 4.34 4.01 1q8uB1 ARG 18 HB2 0.01 -0.03 0.09 -0.04 1.90 1.93 1q8uB1 ARG 18 HB3 0.02 0.05 -0.08 -0.04 1.80 1.74 1q8uB1 ARG 18 HG2 0.02 0.03 0.03 -0.04 1.67 1.71 1q8uB1 ARG 18 HG3 0.01 -0.03 0.08 -0.04 1.67 1.69 1q8uB1 ARG 18 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 1q8uB1 ARG 18 HD3 0.01 0.01 -0.01 -0.04 3.22 3.20 1q8uB1 ARG 19 H 0.03 0.12 0.15 -0.55 8.46 8.20 1q8uB1 ARG 19 HA 0.02 0.12 0.67 -0.75 4.34 4.40 1q8uB1 ARG 19 HB2 0.03 -0.07 0.12 -0.04 1.90 1.95 1q8uB1 ARG 19 HB3 0.03 0.06 0.00 -0.04 1.80 1.85 1q8uB1 ARG 19 HG2 0.04 -0.02 -0.04 -0.04 1.67 1.61 1q8uB1 ARG 19 HG3 0.05 0.21 -0.12 -0.04 1.67 1.77 1q8uB1 ARG 19 HD2 0.05 -0.06 -0.00 -0.04 3.22 3.17 1q8uB1 ARG 19 HD3 0.09 0.09 0.01 -0.04 3.22 3.37 1q8uB1 ASN 20 H 0.02 0.15 0.15 -0.55 8.53 8.29 1q8uB1 ASN 20 HA 0.02 0.06 0.75 -0.75 4.76 4.84 1q8uB1 ASN 20 HB2 0.02 -0.01 0.06 -0.04 2.88 2.91 1q8uB1 ASN 20 HB3 0.03 0.08 0.08 -0.04 2.79 2.93 1q8uB1 ASN 20 HD21 0.01 -0.01 0.01 -0.04 7.03 7.00 1q8uB1 ASN 20 HD22 0.01 0.00 0.04 -0.04 7.74 7.75 1q8uB1 ALA 21 H 0.04 0.07 0.15 -0.55 8.40 8.11 1q8uB1 ALA 21 HA 0.03 0.04 0.56 -0.75 4.34 4.22 1q8uB1 ALA 21 HB3 0.06 0.02 0.10 -0.04 1.41 1.55 1q8uB1 ILE 22 H 0.03 0.10 0.18 -0.55 8.25 8.01 1q8uB1 ILE 22 HA -0.04 0.20 0.78 -0.75 4.18 4.36 1q8uB1 ILE 22 HB -0.06 -0.01 0.12 -0.04 1.89 1.91 1q8uB1 ILE 22 HG12 -0.00 0.02 -0.00 -0.04 1.49 1.46 1q8uB1 ILE 22 HG13 0.01 -0.05 0.09 -0.04 1.21 1.23 1q8uB1 ILE 22 HG23 -0.02 0.02 -0.04 -0.04 0.93 0.85 1q8uB1 ILE 22 HD13 0.01 -0.00 -0.22 -0.04 0.88 0.62 1q8uB1 HIS 23 H -0.27 0.30 0.17 -0.55 8.41 8.07 1q8uB1 HIS 23 HA 0.00 0.06 0.32 -0.75 4.63 4.26 1q8uB1 HIS 23 HB2 0.00 -0.03 0.11 -0.04 3.26 3.30 1q8uB1 HIS 23 HB3 0.00 0.15 -0.01 -0.04 3.20 3.29 1q8uB1 HIS 23 HD2 0.00 0.32 -0.23 -0.04 6.97 7.01 1q8uB1 HIS 23 HE1 0.00 0.01 -0.07 -0.04 7.75 7.64 1q8uB1 ASP 24 H 0.12 0.13 0.04 -0.55 8.40 8.14 1q8uB1 ASP 24 HA 0.02 0.13 0.30 -0.75 4.63 4.32 1q8uB1 ASP 24 HB2 0.06 -0.00 0.10 -0.04 2.71 2.83 1q8uB1 ASP 24 HB3 0.04 0.04 0.07 -0.04 2.70 2.81