============================================================================= 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. PHE 3 1.000 1.941 -10.312 -1.219 -99.200 -91.000 TYR 11 0.840 -3.898 0.717 3.379 -99.200 -91.000 PHE 23 1.000 -7.891 5.743 2.224 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b5nA1 GLU 1 H 0.02 0.00 0.06 -0.55 8.60 8.14 1b5nA1 GLU 1 HA 0.01 -0.14 0.24 -0.75 4.29 3.65 1b5nA1 GLU 1 HB2 0.05 0.02 0.14 -0.04 2.09 2.25 1b5nA1 GLU 1 HB3 0.03 0.02 0.03 -0.04 1.99 2.03 1b5nA1 GLU 1 HG2 0.02 -0.03 0.06 -0.04 2.34 2.34 1b5nA1 GLU 1 HG3 0.02 -0.02 0.06 -0.04 2.34 2.36 1b5nA1 ASN 2 H -0.02 0.02 0.08 -0.55 8.53 8.06 1b5nA1 ASN 2 HA -0.04 0.06 0.36 -0.75 4.76 4.38 1b5nA1 ASN 2 HB2 -0.15 0.01 -0.04 -0.04 2.88 2.66 1b5nA1 ASN 2 HB3 -0.37 0.00 0.14 -0.04 2.79 2.52 1b5nA1 ASN 2 HD21 -0.10 0.03 0.04 -0.04 7.03 6.96 1b5nA1 ASN 2 HD22 -0.05 0.01 0.03 -0.04 7.74 7.68 1b5nA1 PHE 3 H -0.83 0.10 0.19 -0.55 8.34 7.25 1b5nA1 PHE 3 HA 0.03 0.28 0.84 -0.75 4.62 5.01 1b5nA1 PHE 3 HB2 0.02 -0.47 0.13 -0.04 3.15 2.78 1b5nA1 PHE 3 HB3 0.02 0.33 0.10 -0.04 3.06 3.47 1b5nA1 PHE 3 HD2 0.01 -0.11 -0.13 -0.04 7.28 7.01 1b5nA1 PHE 3 HE2 0.00 0.05 -0.03 -0.04 7.38 7.36 1b5nA1 PHE 3 HZ 0.00 0.03 -0.00 -0.04 7.32 7.31 1b5nA1 ASN 4 H 0.16 0.14 0.04 -0.55 8.53 8.32 1b5nA1 ASN 4 HA 0.03 0.26 0.80 -0.75 4.76 5.09 1b5nA1 ASN 4 HB2 0.05 0.05 0.19 -0.04 2.88 3.13 1b5nA1 ASN 4 HB3 0.04 0.05 0.03 -0.04 2.79 2.86 1b5nA1 ASN 4 HD21 0.07 0.08 -0.01 -0.04 7.03 7.13 1b5nA1 ASN 4 HD22 0.10 -0.08 -0.03 -0.04 7.74 7.68 1b5nA1 GLY 5 H 0.36 0.21 -0.53 -0.55 8.43 7.93 1b5nA1 GLY 5 HA2 0.15 0.07 0.28 -0.51 4.01 4.00 1b5nA1 GLY 5 HA3 0.10 0.22 0.73 -0.51 4.01 4.55 1b5nA1 GLY 6 H 0.23 -0.18 -0.09 -0.55 8.43 7.84 1b5nA1 GLY 6 HA2 -0.45 0.04 0.27 -0.51 4.01 3.36 1b5nA1 GLY 6 HA3 -0.16 0.25 0.87 -0.51 4.01 4.47 1b5nA1 CYS 7 H 0.13 -0.16 0.08 -0.55 8.50 8.01 1b5nA1 CYS 7 HA -0.03 0.31 0.89 -0.75 4.58 4.99 1b5nA1 CYS 7 HB2 0.13 -0.05 -0.07 -0.04 2.97 2.94 1b5nA1 CYS 7 HB3 0.20 -0.23 0.07 -0.04 2.97 2.97 1b5nA1 LEU 8 H 0.16 0.05 0.11 -0.55 8.37 8.14 1b5nA1 LEU 8 HA 0.09 0.23 0.71 -0.75 4.35 4.63 1b5nA1 LEU 8 HB2 0.04 0.04 0.06 -0.04 1.64 1.74 1b5nA1 LEU 8 HB3 0.40 -0.10 0.14 -0.04 1.64 2.03 1b5nA1 LEU 8 HG 0.18 0.04 -0.17 -0.04 1.64 1.66 1b5nA1 LEU 8 HD13 0.07 0.01 0.03 -0.04 0.93 1.00 1b5nA1 LEU 8 HD23 0.19 -0.00 -0.01 -0.04 0.89 1.03 1b5nA1 ALA 9 H 0.37 -0.11 -0.02 -0.55 8.40 8.09 1b5nA1 ALA 9 HA 0.11 0.02 0.31 -0.75 4.34 4.02 1b5nA1 ALA 9 HB3 0.07 0.03 0.03 -0.04 1.41 1.50 1b5nA1 GLY 10 H 0.10 0.22 0.06 -0.55 8.43 8.26 1b5nA1 GLY 10 HA2 0.03 0.07 0.35 -0.51 4.01 3.95 1b5nA1 GLY 10 HA3 -0.03 0.20 0.86 -0.51 4.01 4.53 1b5nA1 TYR 11 H 0.14 -0.11 -0.15 -0.55 8.29 7.62 1b5nA1 TYR 11 HA 0.03 0.03 0.49 -0.75 4.56 4.35 1b5nA1 TYR 11 HB2 0.04 -0.25 0.02 -0.04 3.06 2.83 1b5nA1 TYR 11 HB3 0.02 0.15 -0.16 -0.04 2.98 2.95 1b5nA1 TYR 11 HD2 0.04 -0.21 -0.35 -0.04 7.15 6.58 1b5nA1 TYR 11 HE2 0.09 0.02 -0.03 -0.04 6.85 6.89 1b5nA1 MET 12 H 0.11 0.70 0.18 -0.55 8.47 8.91 1b5nA1 MET 12 HA 0.06 0.21 0.90 -0.75 4.52 4.94 1b5nA1 MET 12 HB2 0.01 0.01 -0.07 -0.04 2.15 2.06 1b5nA1 MET 12 HB3 0.01 0.06 -0.04 -0.04 2.03 2.02 1b5nA1 MET 12 HG2 -0.03 0.02 -0.53 -0.04 2.63 2.05 1b5nA1 MET 12 HG3 0.02 -0.17 -0.15 -0.04 2.56 2.21 1b5nA1 MET 12 HE3 -0.04 0.04 -0.03 -0.04 2.10 2.03 1b5nA1 ARG 13 H 0.03 0.21 0.07 -0.55 8.46 8.22 1b5nA1 ARG 13 HA 0.02 0.12 0.59 -0.75 4.34 4.32 1b5nA1 ARG 13 HB2 0.03 -0.00 0.15 -0.04 1.90 2.04 1b5nA1 ARG 13 HB3 0.02 0.10 0.03 -0.04 1.80 1.91 1b5nA1 ARG 13 HG2 0.03 0.00 -0.23 -0.04 1.67 1.43 1b5nA1 ARG 13 HG3 0.04 0.03 -0.08 -0.04 1.67 1.62 1b5nA1 ARG 13 HD2 0.02 0.00 -0.05 -0.04 3.22 3.15 1b5nA1 ARG 13 HD3 0.01 0.12 -0.04 -0.04 3.22 3.27 1b5nA1 THR 14 H 0.01 0.35 -0.04 -0.55 8.28 8.06 1b5nA1 THR 14 HA 0.00 0.16 0.33 -0.75 4.39 4.13 1b5nA1 THR 14 HB -0.00 -0.09 0.23 -0.04 4.32 4.42 1b5nA1 THR 14 HG23 -0.00 0.07 0.10 -0.04 1.22 1.34 1b5nA1 ALA 15 H -0.00 0.17 0.16 -0.55 8.40 8.18 1b5nA1 ALA 15 HA 0.00 0.25 0.62 -0.75 4.34 4.45 1b5nA1 ALA 15 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 1b5nA1 ASP 16 H -0.00 -0.17 -0.28 -0.55 8.40 7.40 1b5nA1 ASP 16 HA -0.00 0.33 0.92 -0.75 4.63 5.12 1b5nA1 ASP 16 HB2 -0.01 -0.08 0.03 -0.04 2.71 2.61 1b5nA1 ASP 16 HB3 -0.01 -0.01 -0.06 -0.04 2.70 2.58 1b5nA1 GLY 17 H -0.00 -0.02 -0.36 -0.55 8.43 7.50 1b5nA1 GLY 17 HA2 0.00 0.09 0.14 -0.51 4.01 3.73 1b5nA1 GLY 17 HA3 -0.01 0.24 0.61 -0.51 4.01 4.34 1b5nA1 ARG 18 H -0.01 -0.09 -0.24 -0.55 8.46 7.56 1b5nA1 ARG 18 HA -0.03 0.14 0.38 -0.75 4.34 4.08 1b5nA1 ARG 18 HB2 -0.01 -0.08 0.10 -0.04 1.90 1.87 1b5nA1 ARG 18 HB3 -0.02 0.10 -0.04 -0.04 1.80 1.79 1b5nA1 ARG 18 HG2 -0.02 0.10 -0.13 -0.04 1.67 1.58 1b5nA1 ARG 18 HG3 -0.01 -0.16 -0.02 -0.04 1.67 1.44 1b5nA1 ARG 18 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1b5nA1 ARG 18 HD3 -0.02 0.04 -0.03 -0.04 3.22 3.17 1b5nA1 CYS 19 H -0.06 0.20 0.21 -0.55 8.50 8.30 1b5nA1 CYS 19 HA 0.02 0.27 0.36 -0.75 4.58 4.48 1b5nA1 CYS 19 HB2 -0.18 -0.01 0.22 -0.04 2.97 2.95 1b5nA1 CYS 19 HB3 -0.11 -0.14 0.04 -0.04 2.97 2.72 1b5nA1 LYS 20 H 0.05 0.58 0.51 -0.55 8.42 9.01 1b5nA1 LYS 20 HA 0.08 0.15 0.77 -0.75 4.32 4.57 1b5nA1 LYS 20 HB2 0.01 0.03 0.16 -0.04 1.87 2.02 1b5nA1 LYS 20 HB3 -0.02 0.09 0.09 -0.04 1.79 1.91 1b5nA1 LYS 20 HG2 0.00 0.01 0.11 -0.04 1.46 1.54 1b5nA1 LYS 20 HG3 -0.00 -0.03 -0.07 -0.04 1.46 1.32 1b5nA1 LYS 20 HD2 -0.01 -0.07 0.04 -0.04 1.69 1.60 1b5nA1 LYS 20 HD3 -0.03 0.04 0.04 -0.04 1.68 1.70 1b5nA1 LYS 20 HE2 -0.01 0.02 0.02 -0.04 2.99 2.97 1b5nA1 LYS 20 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 1b5nA1 PRO 21 HA -0.31 0.04 0.56 -0.51 4.44 4.22 1b5nA1 PRO 21 HB2 -1.42 -0.07 0.01 -0.04 2.28 0.76 1b5nA1 PRO 21 HB3 -0.79 0.06 0.10 -0.04 2.02 1.35 1b5nA1 PRO 21 HG2 -0.26 0.06 0.09 -0.04 2.03 1.88 1b5nA1 PRO 21 HG3 -0.11 0.07 0.09 -0.04 2.03 2.04 1b5nA1 PRO 21 HD2 -0.07 0.12 0.23 -0.04 3.68 3.91 1b5nA1 PRO 21 HD3 0.03 0.16 0.24 -0.04 3.65 4.04 1b5nA1 THR 22 H -0.29 0.13 0.07 -0.55 8.28 7.64 1b5nA1 THR 22 HA -0.12 0.22 0.83 -0.75 4.39 4.56 1b5nA1 THR 22 HB 0.01 0.05 0.07 -0.04 4.32 4.41 1b5nA1 THR 22 HG23 -0.00 -0.01 0.07 -0.04 1.22 1.24 1b5nA1 PHE 23 H -0.92 -0.06 -0.18 -0.55 8.34 6.63 1b5nA1 PHE 23 HA -0.03 0.30 0.73 -0.75 4.62 4.87 1b5nA1 PHE 23 HB2 -0.04 0.05 0.04 -0.04 3.15 3.17 1b5nA1 PHE 23 HB3 -0.06 0.05 -0.04 -0.04 3.06 2.96 1b5nA1 PHE 23 HD2 -0.10 0.02 -0.01 -0.04 7.28 7.15 1b5nA1 PHE 23 HE2 -0.23 0.02 0.00 -0.04 7.38 7.13 1b5nA1 PHE 23 HZ -0.05 0.04 0.01 -0.04 7.32 7.28