============================================================================= 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 18.818 -8.302 18.304 -99.200 -91.000 PHE 6 1.000 20.472 -4.846 11.736 -99.200 -91.000 HIS 19 0.900 24.974 9.300 -5.421 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2uw5I1 THR 5 HA 0.04 0.02 0.20 -0.75 4.39 3.91 2uw5I1 THR 5 HB 0.08 -0.06 0.10 -0.04 4.32 4.40 2uw5I1 THR 5 HG23 0.05 0.04 0.05 -0.04 1.22 1.32 2uw5I1 THR 6 H 0.06 0.15 0.13 -0.55 8.28 8.07 2uw5I1 THR 6 HA 0.05 0.13 0.40 -0.75 4.39 4.22 2uw5I1 THR 6 HB 0.05 -0.02 0.11 -0.04 4.32 4.42 2uw5I1 THR 6 HG23 0.03 0.02 -0.04 -0.04 1.22 1.19 2uw5I1 TYR 7 H 0.19 0.09 -0.04 -0.55 8.29 7.98 2uw5I1 TYR 7 HA 0.08 0.10 0.50 -0.75 4.56 4.49 2uw5I1 TYR 7 HB2 0.02 0.03 0.10 -0.04 3.06 3.17 2uw5I1 TYR 7 HB3 0.03 -0.03 0.07 -0.04 2.98 3.01 2uw5I1 TYR 7 HD2 0.05 -0.01 -0.05 -0.04 7.15 7.11 2uw5I1 TYR 7 HE2 0.06 0.03 -0.04 -0.04 6.85 6.86 2uw5I1 ALA 8 H 0.11 0.11 -0.39 -0.55 8.40 7.67 2uw5I1 ALA 8 HA -0.22 0.04 0.37 -0.75 4.34 3.78 2uw5I1 ALA 8 HB3 0.03 0.08 0.05 -0.04 1.41 1.52 2uw5I1 ASP 9 H 0.02 0.39 -0.16 -0.55 8.40 8.10 2uw5I1 ASP 9 HA -0.02 0.06 0.45 -0.75 4.63 4.36 2uw5I1 ASP 9 HB2 0.04 0.05 0.14 -0.04 2.71 2.91 2uw5I1 ASP 9 HB3 0.02 -0.04 -0.00 -0.04 2.70 2.64 2uw5I1 PHE 10 H 0.12 0.51 -0.13 -0.55 8.34 8.28 2uw5I1 PHE 10 HA -0.05 0.01 0.50 -0.75 4.62 4.33 2uw5I1 PHE 10 HB2 -0.02 -0.02 0.12 -0.04 3.15 3.19 2uw5I1 PHE 10 HB3 -0.10 0.10 0.22 -0.04 3.06 3.23 2uw5I1 PHE 10 HD2 -0.04 -0.02 -0.02 -0.04 7.28 7.17 2uw5I1 PHE 10 HE2 0.01 0.03 -0.01 -0.04 7.38 7.37 2uw5I1 PHE 10 HZ 0.01 0.07 0.06 -0.04 7.32 7.41 2uw5I1 ILE 11 H -0.19 0.54 -0.05 -0.55 8.25 8.01 2uw5I1 ILE 11 HA -0.37 0.01 0.29 -0.75 4.18 3.36 2uw5I1 ILE 11 HB -0.34 0.05 0.10 -0.04 1.89 1.66 2uw5I1 ILE 11 HG12 -0.52 0.10 0.10 -0.04 1.49 1.14 2uw5I1 ILE 11 HG13 -0.85 -0.07 -0.00 -0.04 1.21 0.25 2uw5I1 ILE 11 HG23 -0.13 -0.01 -0.04 -0.04 0.93 0.71 2uw5I1 ILE 11 HD13 0.02 -0.01 0.01 -0.04 0.88 0.85 2uw5I1 ALA 12 H -0.14 0.32 -0.41 -0.55 8.40 7.63 2uw5I1 ALA 12 HA -0.10 0.06 0.68 -0.75 4.34 4.22 2uw5I1 ALA 12 HB3 -0.06 -0.02 0.09 -0.04 1.41 1.38 2uw5I1 SER 13 H -0.19 0.40 -0.37 -0.55 8.46 7.75 2uw5I1 SER 13 HA -0.08 0.02 0.54 -0.75 4.49 4.22 2uw5I1 SER 13 HB2 -0.07 -0.14 0.13 -0.04 3.95 3.84 2uw5I1 SER 13 HB3 -0.08 0.18 0.21 -0.04 3.93 4.20 2uw5I1 GLY 14 H -0.07 0.12 0.13 -0.55 8.43 8.07 2uw5I1 GLY 14 HA2 -0.08 0.17 0.58 -0.51 4.01 4.17 2uw5I1 GLY 14 HA3 -0.05 0.01 0.38 -0.51 4.01 3.84 2uw5I1 ARG 15 H -0.17 0.18 -0.58 -0.55 8.46 7.34 2uw5I1 ARG 15 HA -0.05 0.19 0.81 -0.75 4.34 4.54 2uw5I1 ARG 15 HB2 -0.01 -0.01 0.04 -0.04 1.90 1.87 2uw5I1 ARG 15 HB3 0.02 0.03 0.13 -0.04 1.80 1.94 2uw5I1 ARG 15 HG2 -0.01 0.13 -0.16 -0.04 1.67 1.59 2uw5I1 ARG 15 HG3 -0.02 -0.14 -0.38 -0.04 1.67 1.09 2uw5I1 ARG 15 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.13 2uw5I1 ARG 15 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.14 2uw5I1 THR 16 H -0.21 0.17 -0.11 -0.55 8.28 7.58 2uw5I1 THR 16 HA -0.20 0.17 0.83 -0.75 4.39 4.44 2uw5I1 THR 16 HB -0.20 -0.05 0.07 -0.04 4.32 4.09 2uw5I1 THR 16 HG23 -1.18 -0.02 -0.11 -0.04 1.22 -0.13 2uw5I1 GLY 17 H -0.07 -0.00 -0.10 -0.55 8.43 7.72 2uw5I1 GLY 17 HA2 -0.01 0.10 0.58 -0.51 4.01 4.17 2uw5I1 GLY 17 HA3 -0.02 0.02 0.28 -0.51 4.01 3.78 2uw5I1 ARG 18 H 0.00 0.06 0.09 -0.55 8.46 8.06 2uw5I1 ARG 18 HA 0.02 0.06 0.38 -0.75 4.34 4.05 2uw5I1 ARG 18 HB2 0.00 -0.03 0.09 -0.04 1.90 1.92 2uw5I1 ARG 18 HB3 0.01 0.04 -0.07 -0.04 1.80 1.73 2uw5I1 ARG 18 HG2 0.01 0.04 0.02 -0.04 1.67 1.70 2uw5I1 ARG 18 HG3 0.01 -0.03 0.07 -0.04 1.67 1.67 2uw5I1 ARG 18 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 2uw5I1 ARG 18 HD3 0.01 0.01 -0.01 -0.04 3.22 3.18 2uw5I1 ARG 19 H 0.02 0.13 0.14 -0.55 8.46 8.19 2uw5I1 ARG 19 HA 0.01 0.10 0.69 -0.75 4.34 4.40 2uw5I1 ARG 19 HB2 0.03 -0.06 0.13 -0.04 1.90 1.96 2uw5I1 ARG 19 HB3 0.03 0.06 -0.02 -0.04 1.80 1.82 2uw5I1 ARG 19 HG2 0.03 -0.03 -0.04 -0.04 1.67 1.60 2uw5I1 ARG 19 HG3 0.04 0.19 -0.16 -0.04 1.67 1.69 2uw5I1 ARG 19 HD2 0.05 -0.06 0.00 -0.04 3.22 3.17 2uw5I1 ARG 19 HD3 0.09 0.12 0.01 -0.04 3.22 3.40 2uw5I1 ASN 20 H 0.01 0.14 0.15 -0.55 8.53 8.28 2uw5I1 ASN 20 HA 0.00 0.01 0.47 -0.75 4.76 4.49 2uw5I1 ASN 20 HB2 0.01 -0.00 0.06 -0.04 2.88 2.91 2uw5I1 ASN 20 HB3 -0.00 0.05 0.08 -0.04 2.79 2.88 2uw5I1 ASN 20 HD21 0.00 -0.01 0.02 -0.04 7.03 7.00 2uw5I1 ASN 20 HD22 0.01 0.00 0.03 -0.04 7.74 7.74 2uw5I1 ALA 21 H -0.01 0.05 0.17 -0.55 8.40 8.06 2uw5I1 ALA 21 HA 0.02 0.08 0.58 -0.75 4.34 4.26 2uw5I1 ALA 21 HB3 -0.01 0.01 0.11 -0.04 1.41 1.49 2uw5I1 ILE 22 H 0.04 0.12 0.17 -0.55 8.25 8.03 2uw5I1 ILE 22 HA 0.18 0.19 0.83 -0.75 4.18 4.62 2uw5I1 ILE 22 HB 0.07 -0.07 0.06 -0.04 1.89 1.91 2uw5I1 ILE 22 HG12 0.03 0.02 -0.01 -0.04 1.49 1.49 2uw5I1 ILE 22 HG13 0.04 -0.05 0.08 -0.04 1.21 1.24 2uw5I1 ILE 22 HG23 0.05 0.03 -0.08 -0.04 0.93 0.88 2uw5I1 ILE 22 HD13 0.04 0.01 -0.25 -0.04 0.88 0.63 2uw5I1 HIS 23 H 0.16 0.10 0.02 -0.55 8.41 8.15 2uw5I1 HIS 23 HA 0.00 0.14 0.65 -0.75 4.63 4.67 2uw5I1 HIS 23 HB2 0.00 -0.00 -0.01 -0.04 3.26 3.21 2uw5I1 HIS 23 HB3 0.00 0.13 -0.21 -0.04 3.20 3.07 2uw5I1 HIS 23 HD2 0.00 0.01 -0.03 -0.04 6.97 6.90 2uw5I1 HIS 23 HE1 0.00 0.06 0.01 -0.04 7.75 7.77 2uw5I1 ASP 24 H -1.20 0.21 0.06 -0.55 8.40 6.92 2uw5I1 ASP 24 HA -0.16 0.13 0.38 -0.75 4.63 4.22 2uw5I1 ASP 24 HB2 -0.10 0.01 0.03 -0.04 2.71 2.61 2uw5I1 ASP 24 HB3 -0.07 0.19 -0.00 -0.04 2.70 2.78