============================================================================= 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 19.119 -8.480 18.374 -99.200 -91.000 PHE 6 1.000 20.730 -4.955 11.730 -99.200 -91.000 HIS 19 0.900 24.681 9.586 -4.894 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2uw3I1 THR 5 HA 0.04 0.02 0.20 -0.75 4.39 3.89 2uw3I1 THR 5 HB 0.09 -0.08 0.09 -0.04 4.32 4.38 2uw3I1 THR 5 HG23 0.05 0.04 0.05 -0.04 1.22 1.32 2uw3I1 THR 6 H 0.06 0.15 0.12 -0.55 8.28 8.06 2uw3I1 THR 6 HA 0.05 0.12 0.38 -0.75 4.39 4.19 2uw3I1 THR 6 HB 0.05 -0.04 0.14 -0.04 4.32 4.43 2uw3I1 THR 6 HG23 0.02 0.02 -0.04 -0.04 1.22 1.19 2uw3I1 TYR 7 H 0.19 0.08 -0.03 -0.55 8.29 7.97 2uw3I1 TYR 7 HA 0.10 0.09 0.46 -0.75 4.56 4.45 2uw3I1 TYR 7 HB2 0.03 0.03 0.10 -0.04 3.06 3.18 2uw3I1 TYR 7 HB3 0.03 -0.04 0.07 -0.04 2.98 3.01 2uw3I1 TYR 7 HD2 0.06 -0.01 -0.04 -0.04 7.15 7.11 2uw3I1 TYR 7 HE2 0.06 0.03 -0.04 -0.04 6.85 6.86 2uw3I1 ALA 8 H 0.12 0.07 -0.36 -0.55 8.40 7.69 2uw3I1 ALA 8 HA -0.21 0.01 0.32 -0.75 4.34 3.71 2uw3I1 ALA 8 HB3 0.03 0.07 0.04 -0.04 1.41 1.52 2uw3I1 ASP 9 H 0.01 0.46 -0.18 -0.55 8.40 8.14 2uw3I1 ASP 9 HA -0.02 0.05 0.49 -0.75 4.63 4.39 2uw3I1 ASP 9 HB2 0.04 0.05 0.14 -0.04 2.71 2.90 2uw3I1 ASP 9 HB3 0.02 -0.05 0.00 -0.04 2.70 2.63 2uw3I1 PHE 10 H 0.11 0.55 -0.04 -0.55 8.34 8.40 2uw3I1 PHE 10 HA -0.06 0.00 0.54 -0.75 4.62 4.35 2uw3I1 PHE 10 HB2 -0.03 -0.03 0.12 -0.04 3.15 3.16 2uw3I1 PHE 10 HB3 -0.12 0.10 0.23 -0.04 3.06 3.22 2uw3I1 PHE 10 HD2 -0.04 -0.02 -0.01 -0.04 7.28 7.16 2uw3I1 PHE 10 HE2 -0.00 0.04 -0.03 -0.04 7.38 7.35 2uw3I1 PHE 10 HZ -0.00 0.07 0.03 -0.04 7.32 7.38 2uw3I1 ILE 11 H -0.23 0.58 -0.01 -0.55 8.25 8.04 2uw3I1 ILE 11 HA -0.40 0.01 0.26 -0.75 4.18 3.29 2uw3I1 ILE 11 HB -0.37 0.05 0.08 -0.04 1.89 1.61 2uw3I1 ILE 11 HG12 -0.78 0.11 0.06 -0.04 1.49 0.84 2uw3I1 ILE 11 HG13 -0.68 -0.06 -0.02 -0.04 1.21 0.40 2uw3I1 ILE 11 HG23 -0.14 -0.01 -0.05 -0.04 0.93 0.69 2uw3I1 ILE 11 HD13 -0.06 -0.01 -0.01 -0.04 0.88 0.76 2uw3I1 ALA 12 H -0.15 0.35 -0.37 -0.55 8.40 7.67 2uw3I1 ALA 12 HA -0.10 0.06 0.70 -0.75 4.34 4.24 2uw3I1 ALA 12 HB3 -0.06 -0.03 0.11 -0.04 1.41 1.39 2uw3I1 SER 13 H -0.19 0.47 -0.32 -0.55 8.46 7.87 2uw3I1 SER 13 HA -0.07 0.03 0.51 -0.75 4.49 4.20 2uw3I1 SER 13 HB2 -0.05 -0.15 0.16 -0.04 3.95 3.87 2uw3I1 SER 13 HB3 -0.06 0.19 0.21 -0.04 3.93 4.23 2uw3I1 GLY 14 H -0.06 0.11 0.15 -0.55 8.43 8.08 2uw3I1 GLY 14 HA2 -0.08 0.17 0.60 -0.51 4.01 4.20 2uw3I1 GLY 14 HA3 -0.05 0.00 0.38 -0.51 4.01 3.83 2uw3I1 ARG 15 H -0.14 0.16 -0.46 -0.55 8.46 7.46 2uw3I1 ARG 15 HA -0.04 0.22 0.91 -0.75 4.34 4.68 2uw3I1 ARG 15 HB2 0.02 -0.01 0.05 -0.04 1.90 1.92 2uw3I1 ARG 15 HB3 0.03 0.04 0.12 -0.04 1.80 1.95 2uw3I1 ARG 15 HG2 -0.01 0.11 -0.18 -0.04 1.67 1.55 2uw3I1 ARG 15 HG3 -0.02 -0.15 -0.36 -0.04 1.67 1.09 2uw3I1 ARG 15 HD2 -0.00 -0.00 -0.05 -0.04 3.22 3.13 2uw3I1 ARG 15 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.15 2uw3I1 THR 16 H -0.19 0.18 -0.19 -0.55 8.28 7.54 2uw3I1 THR 16 HA -0.18 0.16 0.77 -0.75 4.39 4.37 2uw3I1 THR 16 HB -0.27 -0.05 0.08 -0.04 4.32 4.03 2uw3I1 THR 16 HG23 -1.06 -0.03 -0.14 -0.04 1.22 -0.04 2uw3I1 GLY 17 H -0.06 0.02 -0.12 -0.55 8.43 7.73 2uw3I1 GLY 17 HA2 -0.01 0.11 0.63 -0.51 4.01 4.24 2uw3I1 GLY 17 HA3 -0.02 0.02 0.29 -0.51 4.01 3.79 2uw3I1 ARG 18 H 0.00 0.06 0.09 -0.55 8.46 8.07 2uw3I1 ARG 18 HA 0.02 0.05 0.37 -0.75 4.34 4.03 2uw3I1 ARG 18 HB2 0.01 -0.03 0.08 -0.04 1.90 1.92 2uw3I1 ARG 18 HB3 0.01 0.05 -0.04 -0.04 1.80 1.78 2uw3I1 ARG 18 HG2 0.02 0.03 0.03 -0.04 1.67 1.71 2uw3I1 ARG 18 HG3 0.01 -0.03 0.07 -0.04 1.67 1.68 2uw3I1 ARG 18 HD2 0.01 -0.01 0.02 -0.04 3.22 3.19 2uw3I1 ARG 18 HD3 0.01 0.01 -0.00 -0.04 3.22 3.20 2uw3I1 ARG 19 H 0.02 0.11 0.16 -0.55 8.46 8.20 2uw3I1 ARG 19 HA 0.01 0.12 0.77 -0.75 4.34 4.48 2uw3I1 ARG 19 HB2 0.02 -0.06 0.10 -0.04 1.90 1.92 2uw3I1 ARG 19 HB3 0.01 0.06 -0.03 -0.04 1.80 1.80 2uw3I1 ARG 19 HG2 0.02 -0.03 -0.03 -0.04 1.67 1.59 2uw3I1 ARG 19 HG3 0.03 0.20 -0.18 -0.04 1.67 1.68 2uw3I1 ARG 19 HD2 0.04 -0.06 -0.00 -0.04 3.22 3.15 2uw3I1 ARG 19 HD3 0.08 0.13 0.01 -0.04 3.22 3.40 2uw3I1 ASN 20 H -0.00 0.15 0.14 -0.55 8.53 8.27 2uw3I1 ASN 20 HA 0.01 0.04 0.64 -0.75 4.76 4.69 2uw3I1 ASN 20 HB2 -0.01 -0.01 0.08 -0.04 2.88 2.90 2uw3I1 ASN 20 HB3 0.00 0.09 0.07 -0.04 2.79 2.92 2uw3I1 ASN 20 HD21 0.00 -0.00 0.01 -0.04 7.03 6.99 2uw3I1 ASN 20 HD22 -0.00 0.00 0.03 -0.04 7.74 7.73 2uw3I1 ALA 21 H 0.01 0.07 0.17 -0.55 8.40 8.11 2uw3I1 ALA 21 HA -0.01 0.03 0.58 -0.75 4.34 4.19 2uw3I1 ALA 21 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 2uw3I1 ILE 22 H -0.04 0.07 0.16 -0.55 8.25 7.89 2uw3I1 ILE 22 HA -0.29 0.21 0.84 -0.75 4.18 4.20 2uw3I1 ILE 22 HB -0.14 0.03 0.12 -0.04 1.89 1.86 2uw3I1 ILE 22 HG12 -0.05 -0.00 -0.46 -0.04 1.49 0.94 2uw3I1 ILE 22 HG13 -0.04 0.01 -0.09 -0.04 1.21 1.04 2uw3I1 ILE 22 HG23 -0.05 0.01 0.00 -0.04 0.93 0.85 2uw3I1 ILE 22 HD13 -0.01 -0.02 -0.07 -0.04 0.88 0.74 2uw3I1 HIS 23 H -0.43 0.37 0.18 -0.55 8.41 7.98 2uw3I1 HIS 23 HA 0.00 0.05 0.43 -0.75 4.63 4.35 2uw3I1 HIS 23 HB2 0.00 -0.05 0.00 -0.04 3.26 3.17 2uw3I1 HIS 23 HB3 0.00 0.10 0.02 -0.04 3.20 3.28 2uw3I1 HIS 23 HD2 0.00 0.13 -0.11 -0.04 6.97 6.95 2uw3I1 HIS 23 HE1 0.00 0.02 -0.06 -0.04 7.75 7.67 2uw3I1 ASP 24 H 0.09 0.13 0.03 -0.55 8.40 8.09 2uw3I1 ASP 24 HA 0.05 0.15 0.45 -0.75 4.63 4.53 2uw3I1 ASP 24 HB2 0.03 -0.00 0.09 -0.04 2.71 2.79 2uw3I1 ASP 24 HB3 0.04 0.03 0.07 -0.04 2.70 2.79