============================================================================= 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 35.129 19.531 25.749 -99.200 -91.000 PHE 6 1.000 31.786 13.633 23.728 -99.200 -91.000 HIS 19 0.900 15.726 -0.585 22.549 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cdkJ1 THR 1 HA 0.04 0.02 0.13 -0.75 4.39 3.82 1cdkJ1 THR 1 HB 0.07 -0.06 0.13 -0.04 4.32 4.42 1cdkJ1 THR 1 HG23 0.04 0.03 0.04 -0.04 1.22 1.30 1cdkJ1 THR 2 H 0.06 0.14 0.10 -0.55 8.28 8.03 1cdkJ1 THR 2 HA 0.05 0.17 0.64 -0.75 4.39 4.49 1cdkJ1 THR 2 HB 0.06 -0.03 0.09 -0.04 4.32 4.40 1cdkJ1 THR 2 HG23 0.02 0.02 -0.01 -0.04 1.22 1.21 1cdkJ1 TYR 3 H 0.19 0.12 0.00 -0.55 8.29 8.06 1cdkJ1 TYR 3 HA 0.14 0.09 0.39 -0.75 4.56 4.43 1cdkJ1 TYR 3 HB2 0.04 0.02 0.13 -0.04 3.06 3.21 1cdkJ1 TYR 3 HB3 0.05 -0.00 0.10 -0.04 2.98 3.09 1cdkJ1 TYR 3 HD2 0.07 -0.00 -0.03 -0.04 7.15 7.14 1cdkJ1 TYR 3 HE2 0.08 0.03 -0.02 -0.04 6.85 6.90 1cdkJ1 ALA 4 H 0.13 0.06 -0.52 -0.55 8.40 7.52 1cdkJ1 ALA 4 HA -0.01 0.02 0.06 -0.75 4.34 3.66 1cdkJ1 ALA 4 HB3 0.06 0.08 -0.01 -0.04 1.41 1.49 1cdkJ1 ASP 5 H 0.04 0.35 -0.25 -0.55 8.40 7.99 1cdkJ1 ASP 5 HA -0.01 0.07 0.55 -0.75 4.63 4.49 1cdkJ1 ASP 5 HB2 0.05 0.03 0.23 -0.04 2.71 2.97 1cdkJ1 ASP 5 HB3 0.03 -0.06 0.13 -0.04 2.70 2.75 1cdkJ1 PHE 6 H 0.11 0.50 -0.13 -0.55 8.34 8.26 1cdkJ1 PHE 6 HA -0.07 -0.01 -0.00 -0.75 4.62 3.78 1cdkJ1 PHE 6 HB2 -0.06 -0.05 0.03 -0.04 3.15 3.03 1cdkJ1 PHE 6 HB3 -0.19 0.06 0.20 -0.04 3.06 3.09 1cdkJ1 PHE 6 HD2 -0.14 -0.04 -0.03 -0.04 7.28 7.02 1cdkJ1 PHE 6 HE2 -0.02 0.03 -0.06 -0.04 7.38 7.29 1cdkJ1 PHE 6 HZ -0.02 0.09 -0.01 -0.04 7.32 7.34 1cdkJ1 ILE 7 H -0.25 0.67 0.09 -0.55 8.25 8.21 1cdkJ1 ILE 7 HA -0.49 -0.01 0.34 -0.75 4.18 3.28 1cdkJ1 ILE 7 HB -0.33 0.05 0.05 -0.04 1.89 1.63 1cdkJ1 ILE 7 HG12 -0.88 0.05 0.10 -0.04 1.49 0.72 1cdkJ1 ILE 7 HG13 -0.90 -0.07 0.00 -0.04 1.21 0.20 1cdkJ1 ILE 7 HG23 -0.14 -0.02 -0.01 -0.04 0.93 0.72 1cdkJ1 ILE 7 HD13 -0.28 -0.01 -0.00 -0.04 0.88 0.55 1cdkJ1 ALA 8 H -0.13 0.30 -0.53 -0.55 8.40 7.49 1cdkJ1 ALA 8 HA -0.10 0.07 0.57 -0.75 4.34 4.12 1cdkJ1 ALA 8 HB3 -0.05 -0.02 0.07 -0.04 1.41 1.36 1cdkJ1 SER 9 H -0.17 0.53 -0.11 -0.55 8.46 8.17 1cdkJ1 SER 9 HA -0.07 -0.01 0.71 -0.75 4.49 4.37 1cdkJ1 SER 9 HB2 -0.26 0.35 -0.05 -0.04 3.95 3.95 1cdkJ1 SER 9 HB3 -0.07 -0.32 -0.17 -0.04 3.93 3.32 1cdkJ1 GLY 10 H -0.05 0.10 0.16 -0.55 8.43 8.09 1cdkJ1 GLY 10 HA2 -0.07 0.11 0.04 -0.51 4.01 3.58 1cdkJ1 GLY 10 HA3 -0.04 0.01 0.31 -0.51 4.01 3.78 1cdkJ1 ARG 11 H -0.10 0.16 -0.21 -0.55 8.46 7.76 1cdkJ1 ARG 11 HA -0.03 0.17 0.91 -0.75 4.34 4.64 1cdkJ1 ARG 11 HB2 0.05 -0.03 0.08 -0.04 1.90 1.97 1cdkJ1 ARG 11 HB3 0.05 0.04 0.13 -0.04 1.80 1.97 1cdkJ1 ARG 11 HG2 0.00 0.09 -0.11 -0.04 1.67 1.61 1cdkJ1 ARG 11 HG3 -0.01 -0.14 -0.45 -0.04 1.67 1.04 1cdkJ1 ARG 11 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.13 1cdkJ1 ARG 11 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.15 1cdkJ1 THR 12 H -0.15 0.16 -0.14 -0.55 8.28 7.61 1cdkJ1 THR 12 HA -0.28 0.14 0.47 -0.75 4.39 3.97 1cdkJ1 THR 12 HB -0.27 -0.06 0.04 -0.04 4.32 3.99 1cdkJ1 THR 12 HG23 -0.88 0.02 -0.13 -0.04 1.22 0.19 1cdkJ1 GLY 13 H -0.05 0.00 -0.08 -0.55 8.43 7.75 1cdkJ1 GLY 13 HA2 -0.01 0.10 0.48 -0.51 4.01 4.08 1cdkJ1 GLY 13 HA3 -0.02 0.01 0.25 -0.51 4.01 3.74 1cdkJ1 ARG 14 H 0.01 0.05 0.07 -0.55 8.46 8.04 1cdkJ1 ARG 14 HA 0.03 0.04 0.24 -0.75 4.34 3.89 1cdkJ1 ARG 14 HB2 0.01 -0.03 0.09 -0.04 1.90 1.93 1cdkJ1 ARG 14 HB3 0.02 0.06 0.02 -0.04 1.80 1.86 1cdkJ1 ARG 14 HG2 0.02 0.03 0.03 -0.04 1.67 1.72 1cdkJ1 ARG 14 HG3 0.01 -0.05 0.09 -0.04 1.67 1.68 1cdkJ1 ARG 14 HD2 0.01 0.00 0.02 -0.04 3.22 3.21 1cdkJ1 ARG 14 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 1cdkJ1 ARG 15 H 0.03 0.12 0.13 -0.55 8.46 8.19 1cdkJ1 ARG 15 HA 0.02 0.09 0.78 -0.75 4.34 4.48 1cdkJ1 ARG 15 HB2 0.03 -0.07 0.17 -0.04 1.90 1.99 1cdkJ1 ARG 15 HB3 0.03 0.03 0.09 -0.04 1.80 1.91 1cdkJ1 ARG 15 HG2 0.04 -0.01 -0.01 -0.04 1.67 1.66 1cdkJ1 ARG 15 HG3 0.05 0.19 -0.06 -0.04 1.67 1.80 1cdkJ1 ARG 15 HD2 0.05 -0.07 0.02 -0.04 3.22 3.17 1cdkJ1 ARG 15 HD3 0.09 0.11 0.01 -0.04 3.22 3.39 1cdkJ1 ASN 16 H 0.02 0.15 0.02 -0.55 8.53 8.18 1cdkJ1 ASN 16 HA 0.03 0.13 0.79 -0.75 4.76 4.95 1cdkJ1 ASN 16 HB2 0.05 -0.01 0.05 -0.04 2.88 2.93 1cdkJ1 ASN 16 HB3 0.06 0.04 0.06 -0.04 2.79 2.92 1cdkJ1 ASN 16 HD21 0.03 -0.01 -0.02 -0.04 7.03 6.98 1cdkJ1 ASN 16 HD22 0.05 0.00 -0.01 -0.04 7.74 7.74 1cdkJ1 ALA 17 H 0.04 0.07 0.07 -0.55 8.40 8.05 1cdkJ1 ALA 17 HA 0.02 0.05 0.39 -0.75 4.34 4.05 1cdkJ1 ALA 17 HB3 0.04 0.01 0.11 -0.04 1.41 1.52 1cdkJ1 ILE 18 H 0.01 0.09 0.15 -0.55 8.25 7.95 1cdkJ1 ILE 18 HA -0.06 0.10 0.78 -0.75 4.18 4.25 1cdkJ1 ILE 18 HB -0.04 -0.09 0.11 -0.04 1.89 1.82 1cdkJ1 ILE 18 HG12 0.00 -0.00 0.13 -0.04 1.49 1.58 1cdkJ1 ILE 18 HG13 0.00 0.01 0.04 -0.04 1.21 1.22 1cdkJ1 ILE 18 HG23 -0.03 0.02 0.07 -0.04 0.93 0.95 1cdkJ1 ILE 18 HD13 -0.01 0.01 0.01 -0.04 0.88 0.86 1cdkJ1 HIS 19 H -0.27 -0.08 0.13 -0.55 8.41 7.65 1cdkJ1 HIS 19 HA 0.00 0.23 0.66 -0.75 4.63 4.76 1cdkJ1 HIS 19 HB2 0.00 0.01 0.09 -0.04 3.26 3.32 1cdkJ1 HIS 19 HB3 0.00 0.08 -0.16 -0.04 3.20 3.07 1cdkJ1 HIS 19 HD2 0.00 0.01 -0.30 -0.04 6.97 6.64 1cdkJ1 HIS 19 HE1 0.00 0.01 -0.05 -0.04 7.75 7.67 1cdkJ1 ASP 20 H -0.23 -0.14 0.08 -0.55 8.40 7.58 1cdkJ1 ASP 20 HA 0.01 0.20 0.08 -0.75 4.63 4.17 1cdkJ1 ASP 20 HB2 -0.20 -0.03 0.04 -0.04 2.71 2.48 1cdkJ1 ASP 20 HB3 -0.03 0.02 0.09 -0.04 2.70 2.74