============================================================================= 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 -13.750 5.921 17.310 -99.200 -91.000 PHE 6 1.000 -14.462 1.101 21.810 -99.200 -91.000 HIS 19 0.900 -10.924 -15.743 34.733 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mvjI1 THR 5 HA 0.04 0.04 0.20 -0.75 4.39 3.91 3mvjI1 THR 5 HB 0.07 -0.06 0.10 -0.04 4.32 4.39 3mvjI1 THR 5 HG23 0.04 0.04 0.05 -0.04 1.22 1.31 3mvjI1 THR 6 H 0.06 0.17 0.12 -0.55 8.28 8.08 3mvjI1 THR 6 HA 0.07 0.12 0.44 -0.75 4.39 4.27 3mvjI1 THR 6 HB 0.05 -0.01 0.12 -0.04 4.32 4.44 3mvjI1 THR 6 HG23 0.04 0.02 0.00 -0.04 1.22 1.24 3mvjI1 TYR 7 H 0.19 0.09 -0.12 -0.55 8.29 7.90 3mvjI1 TYR 7 HA 0.09 0.12 0.41 -0.75 4.56 4.43 3mvjI1 TYR 7 HB2 0.02 0.00 0.08 -0.04 3.06 3.12 3mvjI1 TYR 7 HB3 0.04 0.00 0.04 -0.04 2.98 3.03 3mvjI1 TYR 7 HD2 0.11 -0.01 0.03 -0.04 7.15 7.24 3mvjI1 TYR 7 HE2 0.15 0.03 -0.01 -0.04 6.85 6.97 3mvjI1 ALA 8 H 0.08 0.12 -0.35 -0.55 8.40 7.71 3mvjI1 ALA 8 HA -0.12 0.04 0.41 -0.75 4.34 3.92 3mvjI1 ALA 8 HB3 -0.01 0.08 0.07 -0.04 1.41 1.51 3mvjI1 ASP 9 H 0.07 0.38 -0.23 -0.55 8.40 8.07 3mvjI1 ASP 9 HA 0.02 0.04 0.27 -0.75 4.63 4.21 3mvjI1 ASP 9 HB2 0.09 0.06 0.13 -0.04 2.71 2.94 3mvjI1 ASP 9 HB3 0.05 -0.04 0.01 -0.04 2.70 2.68 3mvjI1 PHE 10 H 0.24 0.41 -0.19 -0.55 8.34 8.25 3mvjI1 PHE 10 HA 0.03 0.01 0.54 -0.75 4.62 4.44 3mvjI1 PHE 10 HB2 0.08 -0.03 0.10 -0.04 3.15 3.26 3mvjI1 PHE 10 HB3 0.15 0.11 0.17 -0.04 3.06 3.44 3mvjI1 PHE 10 HD2 0.14 -0.01 -0.03 -0.04 7.28 7.34 3mvjI1 PHE 10 HE2 0.09 0.03 -0.01 -0.04 7.38 7.44 3mvjI1 PHE 10 HZ 0.05 0.06 0.05 -0.04 7.32 7.43 3mvjI1 ILE 11 H -0.00 0.44 -0.17 -0.55 8.25 7.97 3mvjI1 ILE 11 HA -0.27 -0.02 0.37 -0.75 4.18 3.50 3mvjI1 ILE 11 HB -0.13 0.14 0.11 -0.04 1.89 1.96 3mvjI1 ILE 11 HG12 -0.30 0.22 0.17 -0.04 1.49 1.53 3mvjI1 ILE 11 HG13 -0.35 -0.10 0.01 -0.04 1.21 0.73 3mvjI1 ILE 11 HG23 -0.14 -0.03 0.02 -0.04 0.93 0.75 3mvjI1 ILE 11 HD13 -0.57 -0.05 0.01 -0.04 0.88 0.23 3mvjI1 ALA 12 H -0.08 0.22 -0.53 -0.55 8.40 7.46 3mvjI1 ALA 12 HA -0.09 0.12 0.64 -0.75 4.34 4.26 3mvjI1 ALA 12 HB3 -0.04 -0.03 0.04 -0.04 1.41 1.34 3mvjI1 SER 13 H -0.11 0.29 -0.11 -0.55 8.46 7.98 3mvjI1 SER 13 HA -0.04 0.01 0.61 -0.75 4.49 4.32 3mvjI1 SER 13 HB2 -0.01 -0.09 0.10 -0.04 3.95 3.91 3mvjI1 SER 13 HB3 -0.00 0.09 0.17 -0.04 3.93 4.14 3mvjI1 GLY 14 H -0.04 0.10 0.09 -0.55 8.43 8.03 3mvjI1 GLY 14 HA2 -0.07 0.18 0.32 -0.51 4.01 3.93 3mvjI1 GLY 14 HA3 -0.04 -0.03 0.39 -0.51 4.01 3.82 3mvjI1 ARG 15 H -0.17 0.42 -0.77 -0.55 8.46 7.40 3mvjI1 ARG 15 HA -0.04 0.17 0.72 -0.75 4.34 4.43 3mvjI1 ARG 15 HB2 0.00 0.02 0.00 -0.04 1.90 1.89 3mvjI1 ARG 15 HB3 0.04 0.03 0.07 -0.04 1.80 1.90 3mvjI1 ARG 15 HG2 -0.01 0.09 -0.44 -0.04 1.67 1.27 3mvjI1 ARG 15 HG3 -0.01 -0.09 -0.16 -0.04 1.67 1.38 3mvjI1 ARG 15 HD2 0.02 -0.02 -0.04 -0.04 3.22 3.13 3mvjI1 ARG 15 HD3 0.04 0.02 -0.04 -0.04 3.22 3.21 3mvjI1 THR 16 H -0.17 0.18 -0.01 -0.55 8.28 7.73 3mvjI1 THR 16 HA -0.23 0.16 0.76 -0.75 4.39 4.32 3mvjI1 THR 16 HB -0.16 -0.05 0.11 -0.04 4.32 4.18 3mvjI1 THR 16 HG23 -0.65 0.02 -0.03 -0.04 1.22 0.53 3mvjI1 GLY 17 H -0.04 -0.01 -0.10 -0.55 8.43 7.73 3mvjI1 GLY 17 HA2 0.01 0.10 0.58 -0.51 4.01 4.18 3mvjI1 GLY 17 HA3 -0.00 0.02 0.30 -0.51 4.01 3.82 3mvjI1 ARG 18 H 0.02 0.06 0.11 -0.55 8.46 8.10 3mvjI1 ARG 18 HA 0.03 0.06 0.52 -0.75 4.34 4.19 3mvjI1 ARG 18 HB2 0.02 -0.03 0.08 -0.04 1.90 1.92 3mvjI1 ARG 18 HB3 0.02 0.04 -0.01 -0.04 1.80 1.82 3mvjI1 ARG 18 HG2 0.02 0.05 0.03 -0.04 1.67 1.73 3mvjI1 ARG 18 HG3 0.02 -0.04 0.09 -0.04 1.67 1.69 3mvjI1 ARG 18 HD2 0.02 0.00 0.01 -0.04 3.22 3.21 3mvjI1 ARG 18 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 3mvjI1 ARG 19 H 0.03 0.14 0.14 -0.55 8.46 8.22 3mvjI1 ARG 19 HA 0.02 0.11 0.74 -0.75 4.34 4.45 3mvjI1 ARG 19 HB2 0.03 -0.05 0.08 -0.04 1.90 1.92 3mvjI1 ARG 19 HB3 0.02 0.06 -0.01 -0.04 1.80 1.82 3mvjI1 ARG 19 HG2 0.03 -0.03 -0.07 -0.04 1.67 1.56 3mvjI1 ARG 19 HG3 0.04 0.19 -0.23 -0.04 1.67 1.62 3mvjI1 ARG 19 HD2 0.05 -0.06 -0.01 -0.04 3.22 3.16 3mvjI1 ARG 19 HD3 0.10 0.09 -0.02 -0.04 3.22 3.36 3mvjI1 ASN 20 H 0.01 0.13 0.11 -0.55 8.53 8.23 3mvjI1 ASN 20 HA 0.02 0.04 0.56 -0.75 4.76 4.62 3mvjI1 ASN 20 HB2 -0.00 -0.03 0.04 -0.04 2.88 2.84 3mvjI1 ASN 20 HB3 0.02 0.11 0.05 -0.04 2.79 2.93 3mvjI1 ASN 20 HD21 0.02 0.00 0.01 -0.04 7.03 7.03 3mvjI1 ASN 20 HD22 0.02 -0.01 0.03 -0.04 7.74 7.73 3mvjI1 ALA 21 H 0.02 0.07 0.13 -0.55 8.40 8.07 3mvjI1 ALA 21 HA -0.00 0.07 0.54 -0.75 4.34 4.19 3mvjI1 ALA 21 HB3 0.02 0.02 0.06 -0.04 1.41 1.46 3mvjI1 ILE 22 H -0.04 0.13 0.11 -0.55 8.25 7.90 3mvjI1 ILE 22 HA -0.23 0.12 0.83 -0.75 4.18 4.14 3mvjI1 ILE 22 HB -0.11 -0.07 -0.16 -0.04 1.89 1.51 3mvjI1 ILE 22 HG12 -0.04 0.01 0.00 -0.04 1.49 1.43 3mvjI1 ILE 22 HG13 -0.04 -0.03 0.13 -0.04 1.21 1.23 3mvjI1 ILE 22 HG23 -0.12 0.01 -0.01 -0.04 0.93 0.77 3mvjI1 ILE 22 HD13 -0.02 0.02 -0.06 -0.04 0.88 0.78 3mvjI1 HIS 23 H -0.76 0.06 0.07 -0.55 8.41 7.23 3mvjI1 HIS 23 HA 0.00 0.19 0.68 -0.75 4.63 4.75 3mvjI1 HIS 23 HB2 0.00 0.03 0.02 -0.04 3.26 3.27 3mvjI1 HIS 23 HB3 0.00 0.04 0.03 -0.04 3.20 3.23 3mvjI1 HIS 23 HD2 0.00 0.06 0.00 -0.04 6.97 7.00 3mvjI1 HIS 23 HE1 0.00 0.02 0.04 -0.04 7.75 7.77 3mvjI1 ASP 24 H 0.12 0.04 0.03 -0.55 8.40 8.04 3mvjI1 ASP 24 HA 0.07 0.14 0.20 -0.75 4.63 4.29 3mvjI1 ASP 24 HB2 0.06 -0.02 0.08 -0.04 2.71 2.80 3mvjI1 ASP 24 HB3 0.04 0.05 0.05 -0.04 2.70 2.81