============================================================================= 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 3.917 9.758 34.052 -99.200 -91.000 PHE 6 1.000 2.272 9.423 27.590 -99.200 -91.000 HIS 19 0.900 3.521 7.121 6.724 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mvjJ1 THR 5 HA 0.04 0.04 0.17 -0.75 4.39 3.88 3mvjJ1 THR 5 HB 0.07 -0.05 0.13 -0.04 4.32 4.44 3mvjJ1 THR 5 HG23 0.05 0.04 0.05 -0.04 1.22 1.31 3mvjJ1 THR 6 H 0.06 0.15 0.13 -0.55 8.28 8.07 3mvjJ1 THR 6 HA 0.06 0.17 0.60 -0.75 4.39 4.46 3mvjJ1 THR 6 HB 0.06 -0.01 0.12 -0.04 4.32 4.44 3mvjJ1 THR 6 HG23 0.04 0.02 0.02 -0.04 1.22 1.26 3mvjJ1 TYR 7 H 0.20 0.09 -0.04 -0.55 8.29 7.99 3mvjJ1 TYR 7 HA 0.12 0.10 0.41 -0.75 4.56 4.43 3mvjJ1 TYR 7 HB2 0.03 0.02 0.09 -0.04 3.06 3.16 3mvjJ1 TYR 7 HB3 0.04 -0.02 0.05 -0.04 2.98 3.01 3mvjJ1 TYR 7 HD2 0.08 -0.01 -0.04 -0.04 7.15 7.13 3mvjJ1 TYR 7 HE2 0.12 0.03 -0.03 -0.04 6.85 6.93 3mvjJ1 ALA 8 H 0.12 0.05 -0.31 -0.55 8.40 7.71 3mvjJ1 ALA 8 HA -0.10 0.03 0.44 -0.75 4.34 3.96 3mvjJ1 ALA 8 HB3 0.02 0.09 0.05 -0.04 1.41 1.53 3mvjJ1 ASP 9 H 0.04 0.40 -0.35 -0.55 8.40 7.94 3mvjJ1 ASP 9 HA -0.00 0.03 0.40 -0.75 4.63 4.30 3mvjJ1 ASP 9 HB2 0.06 0.17 0.27 -0.04 2.71 3.16 3mvjJ1 ASP 9 HB3 0.04 -0.07 0.02 -0.04 2.70 2.65 3mvjJ1 PHE 10 H 0.14 0.51 -0.01 -0.55 8.34 8.44 3mvjJ1 PHE 10 HA -0.04 -0.02 0.36 -0.75 4.62 4.16 3mvjJ1 PHE 10 HB2 0.02 -0.04 0.08 -0.04 3.15 3.16 3mvjJ1 PHE 10 HB3 -0.10 0.08 0.16 -0.04 3.06 3.15 3mvjJ1 PHE 10 HD2 0.01 -0.03 -0.05 -0.04 7.28 7.17 3mvjJ1 PHE 10 HE2 0.04 0.02 -0.03 -0.04 7.38 7.36 3mvjJ1 PHE 10 HZ 0.02 0.07 0.01 -0.04 7.32 7.38 3mvjJ1 ILE 11 H -0.23 0.63 -0.12 -0.55 8.25 7.98 3mvjJ1 ILE 11 HA -0.40 0.00 0.43 -0.75 4.18 3.47 3mvjJ1 ILE 11 HB -0.46 0.16 0.17 -0.04 1.89 1.72 3mvjJ1 ILE 11 HG12 -0.19 -0.04 0.02 -0.04 1.49 1.23 3mvjJ1 ILE 11 HG13 -0.22 0.01 0.09 -0.04 1.21 1.04 3mvjJ1 ILE 11 HG23 -0.16 0.03 -0.04 -0.04 0.93 0.72 3mvjJ1 ILE 11 HD13 -0.69 -0.03 -0.03 -0.04 0.88 0.10 3mvjJ1 ALA 12 H -0.14 0.31 -0.40 -0.55 8.40 7.62 3mvjJ1 ALA 12 HA -0.11 0.09 0.55 -0.75 4.34 4.12 3mvjJ1 ALA 12 HB3 -0.06 -0.02 0.09 -0.04 1.41 1.38 3mvjJ1 SER 13 H -0.17 0.26 -0.28 -0.55 8.46 7.71 3mvjJ1 SER 13 HA -0.06 0.08 0.67 -0.75 4.49 4.42 3mvjJ1 SER 13 HB2 -0.04 -0.16 0.14 -0.04 3.95 3.85 3mvjJ1 SER 13 HB3 -0.04 0.09 0.10 -0.04 3.93 4.05 3mvjJ1 GLY 14 H -0.06 0.13 0.09 -0.55 8.43 8.05 3mvjJ1 GLY 14 HA2 -0.08 0.24 0.67 -0.51 4.01 4.33 3mvjJ1 GLY 14 HA3 -0.05 0.01 0.33 -0.51 4.01 3.80 3mvjJ1 ARG 15 H -0.13 0.18 -0.43 -0.55 8.46 7.52 3mvjJ1 ARG 15 HA -0.02 0.18 0.77 -0.75 4.34 4.50 3mvjJ1 ARG 15 HB2 0.03 -0.03 0.05 -0.04 1.90 1.91 3mvjJ1 ARG 15 HB3 0.06 0.04 0.19 -0.04 1.80 2.05 3mvjJ1 ARG 15 HG2 0.00 0.17 -0.07 -0.04 1.67 1.73 3mvjJ1 ARG 15 HG3 0.01 -0.08 -0.19 -0.04 1.67 1.37 3mvjJ1 ARG 15 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.17 3mvjJ1 ARG 15 HD3 0.05 0.01 0.02 -0.04 3.22 3.26 3mvjJ1 THR 16 H -0.13 0.14 -0.10 -0.55 8.28 7.65 3mvjJ1 THR 16 HA -0.20 0.18 0.67 -0.75 4.39 4.29 3mvjJ1 THR 16 HB -0.22 -0.04 0.10 -0.04 4.32 4.11 3mvjJ1 THR 16 HG23 -0.68 0.02 -0.07 -0.04 1.22 0.45 3mvjJ1 GLY 17 H -0.03 -0.01 -0.13 -0.55 8.43 7.71 3mvjJ1 GLY 17 HA2 0.01 0.13 0.72 -0.51 4.01 4.35 3mvjJ1 GLY 17 HA3 -0.00 0.02 0.28 -0.51 4.01 3.79 3mvjJ1 ARG 18 H 0.02 0.06 0.09 -0.55 8.46 8.07 3mvjJ1 ARG 18 HA 0.03 0.02 0.42 -0.75 4.34 4.06 3mvjJ1 ARG 18 HB2 0.02 -0.03 0.07 -0.04 1.90 1.91 3mvjJ1 ARG 18 HB3 0.02 0.05 -0.01 -0.04 1.80 1.82 3mvjJ1 ARG 18 HG2 0.02 0.03 0.06 -0.04 1.67 1.74 3mvjJ1 ARG 18 HG3 0.02 -0.03 0.10 -0.04 1.67 1.72 3mvjJ1 ARG 18 HD2 0.01 -0.00 0.02 -0.04 3.22 3.21 3mvjJ1 ARG 18 HD3 0.01 -0.01 0.01 -0.04 3.22 3.19 3mvjJ1 ARG 19 H 0.03 0.10 0.18 -0.55 8.46 8.22 3mvjJ1 ARG 19 HA 0.03 0.15 0.79 -0.75 4.34 4.54 3mvjJ1 ARG 19 HB2 0.04 -0.07 0.11 -0.04 1.90 1.94 3mvjJ1 ARG 19 HB3 0.03 0.02 -0.02 -0.04 1.80 1.80 3mvjJ1 ARG 19 HG2 0.04 -0.05 -0.01 -0.04 1.67 1.61 3mvjJ1 ARG 19 HG3 0.05 0.30 -0.21 -0.04 1.67 1.76 3mvjJ1 ARG 19 HD2 0.06 -0.06 -0.01 -0.04 3.22 3.17 3mvjJ1 ARG 19 HD3 0.10 0.13 -0.01 -0.04 3.22 3.40 3mvjJ1 ASN 20 H 0.03 0.14 0.12 -0.55 8.53 8.27 3mvjJ1 ASN 20 HA 0.04 0.17 0.94 -0.75 4.76 5.14 3mvjJ1 ASN 20 HB2 0.05 -0.02 0.09 -0.04 2.88 2.96 3mvjJ1 ASN 20 HB3 0.09 0.12 0.05 -0.04 2.79 3.00 3mvjJ1 ASN 20 HD21 0.03 -0.01 -0.06 -0.04 7.03 6.95 3mvjJ1 ASN 20 HD22 0.05 0.00 -0.02 -0.04 7.74 7.73 3mvjJ1 ALA 21 H 0.05 0.08 0.15 -0.55 8.40 8.13 3mvjJ1 ALA 21 HA 0.04 0.04 0.49 -0.75 4.34 4.16 3mvjJ1 ALA 21 HB3 0.05 0.02 0.08 -0.04 1.41 1.51 3mvjJ1 ILE 22 H 0.04 0.10 0.16 -0.55 8.25 8.00 3mvjJ1 ILE 22 HA -0.00 0.12 0.77 -0.75 4.18 4.31 3mvjJ1 ILE 22 HB -0.02 -0.01 -0.09 -0.04 1.89 1.72 3mvjJ1 ILE 22 HG12 0.01 0.01 0.04 -0.04 1.49 1.51 3mvjJ1 ILE 22 HG13 0.03 -0.06 0.16 -0.04 1.21 1.29 3mvjJ1 ILE 22 HG23 -0.02 0.01 0.00 -0.04 0.93 0.88 3mvjJ1 ILE 22 HD13 0.01 0.03 -0.12 -0.04 0.88 0.75 3mvjJ1 HIS 23 H -0.22 0.07 0.09 -0.55 8.41 7.80 3mvjJ1 HIS 23 HA 0.00 0.22 0.72 -0.75 4.63 4.81 3mvjJ1 HIS 23 HB2 0.00 -0.15 0.17 -0.04 3.26 3.24 3mvjJ1 HIS 23 HB3 0.00 0.04 0.04 -0.04 3.20 3.23 3mvjJ1 HIS 23 HD2 0.00 -0.02 0.04 -0.04 6.97 6.94 3mvjJ1 HIS 23 HE1 0.00 0.04 0.01 -0.04 7.75 7.75 3mvjJ1 ASP 24 H 0.04 0.05 0.04 -0.55 8.40 7.98 3mvjJ1 ASP 24 HA 0.02 0.16 0.44 -0.75 4.63 4.50 3mvjJ1 ASP 24 HB2 0.06 0.01 -0.57 -0.04 2.71 2.17 3mvjJ1 ASP 24 HB3 0.04 -0.01 -0.04 -0.04 2.70 2.65