============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 4 0.900 4.267 6.376 28.740 -99.200 -91.000 HIS 9 0.900 -5.432 12.577 29.730 -99.200 -91.000 TYR 15 0.840 -5.887 24.007 24.711 -99.200 -91.000 PHE 23 1.000 -1.911 23.452 21.672 -99.200 -91.000 PHE 24 1.000 -1.772 20.931 13.097 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wrxD1 VAL 2 HA -0.01 -0.09 0.20 -0.75 4.13 3.48 2wrxD1 VAL 2 HB -0.01 -0.01 0.03 -0.04 2.12 2.08 2wrxD1 VAL 2 HG13 -0.01 -0.02 0.04 -0.04 0.97 0.94 2wrxD1 VAL 2 HG23 -0.02 0.01 -0.20 -0.04 0.95 0.70 2wrxD1 ASN 3 H -0.01 0.09 0.09 -0.55 8.53 8.15 2wrxD1 ASN 3 HA 0.05 0.04 0.53 -0.75 4.76 4.63 2wrxD1 ASN 3 HB2 0.01 0.02 0.13 -0.04 2.88 3.00 2wrxD1 ASN 3 HB3 -0.01 0.03 0.19 -0.04 2.79 2.95 2wrxD1 ASN 3 HD21 0.05 -0.04 -0.02 -0.04 7.03 6.97 2wrxD1 ASN 3 HD22 0.01 0.01 0.02 -0.04 7.74 7.73 2wrxD1 GLN 4 H -0.01 0.13 0.22 -0.55 8.47 8.27 2wrxD1 GLN 4 HA -0.05 0.19 0.63 -0.75 4.36 4.38 2wrxD1 GLN 4 HB2 -0.16 -0.04 0.09 -0.04 2.15 2.00 2wrxD1 GLN 4 HB3 -0.11 -0.02 0.13 -0.04 2.02 1.99 2wrxD1 GLN 4 HG2 -0.04 0.02 -0.10 -0.04 2.40 2.23 2wrxD1 GLN 4 HG3 -0.04 0.16 -0.01 -0.04 2.39 2.45 2wrxD1 GLN 4 HE21 -0.03 -0.03 -0.00 -0.04 6.97 6.87 2wrxD1 GLN 4 HE22 -0.02 0.07 -0.01 -0.04 7.69 7.69 2wrxD1 HIS 5 H 0.11 -0.02 -0.19 -0.55 8.41 7.77 2wrxD1 HIS 5 HA -0.00 0.12 0.60 -0.75 4.63 4.60 2wrxD1 HIS 5 HB2 0.00 -0.02 -0.02 -0.04 3.26 3.18 2wrxD1 HIS 5 HB3 0.01 -0.00 -0.06 -0.04 3.20 3.11 2wrxD1 HIS 5 HD2 0.00 0.02 -0.01 -0.04 6.97 6.94 2wrxD1 HIS 5 HE1 -0.00 0.03 -0.01 -0.04 7.75 7.73 2wrxD1 LEU 6 H 0.08 0.21 0.07 -0.55 8.37 8.18 2wrxD1 LEU 6 HA 0.07 0.15 0.70 -0.75 4.35 4.52 2wrxD1 LEU 6 HB2 0.02 -0.00 0.14 -0.04 1.64 1.76 2wrxD1 LEU 6 HB3 0.03 -0.05 -0.10 -0.04 1.64 1.49 2wrxD1 LEU 6 HG -0.00 0.07 -0.35 -0.04 1.64 1.32 2wrxD1 LEU 6 HD13 -0.02 -0.00 -0.03 -0.04 0.93 0.85 2wrxD1 LEU 6 HD23 0.01 0.04 -0.13 -0.04 0.89 0.78 2wrxD1 CYS 7 H 0.14 0.23 0.06 -0.55 8.50 8.39 2wrxD1 CYS 7 HA 0.05 0.23 0.91 -0.75 4.58 5.02 2wrxD1 CYS 7 HB2 0.09 -0.00 -0.01 -0.04 2.97 3.00 2wrxD1 CYS 7 HB3 0.04 0.02 0.04 -0.04 2.97 3.03 2wrxD1 GLY 8 H 0.03 0.22 0.14 -0.55 8.43 8.27 2wrxD1 GLY 8 HA2 0.00 0.13 0.36 -0.51 4.01 3.99 2wrxD1 GLY 8 HA3 -0.01 0.03 0.31 -0.51 4.01 3.83 2wrxD1 SER 9 H -0.11 0.18 0.23 -0.55 8.46 8.21 2wrxD1 SER 9 HA -0.02 0.08 0.41 -0.75 4.49 4.20 2wrxD1 SER 9 HB2 -0.08 0.05 0.10 -0.04 3.95 3.97 2wrxD1 SER 9 HB3 -0.08 0.03 0.14 -0.04 3.93 3.99 2wrxD1 HIS 10 H -0.25 0.28 -0.03 -0.55 8.41 7.87 2wrxD1 HIS 10 HA 0.03 0.09 0.60 -0.75 4.63 4.59 2wrxD1 HIS 10 HB2 0.02 -0.05 0.11 -0.04 3.26 3.30 2wrxD1 HIS 10 HB3 0.02 0.06 0.09 -0.04 3.20 3.32 2wrxD1 HIS 10 HD2 0.02 -0.00 0.07 -0.04 6.97 7.01 2wrxD1 HIS 10 HE1 0.01 0.02 0.01 -0.04 7.75 7.75 2wrxD1 LEU 11 H 0.06 0.31 -0.67 -0.55 8.37 7.52 2wrxD1 LEU 11 HA 0.01 0.08 0.43 -0.75 4.35 4.11 2wrxD1 LEU 11 HB2 0.04 -0.01 -0.59 -0.04 1.64 1.04 2wrxD1 LEU 11 HB3 0.02 0.12 -0.15 -0.04 1.64 1.59 2wrxD1 LEU 11 HG -0.03 0.02 -0.21 -0.04 1.64 1.39 2wrxD1 LEU 11 HD13 -0.02 0.00 0.01 -0.04 0.93 0.88 2wrxD1 LEU 11 HD23 0.02 0.04 0.01 -0.04 0.89 0.91 2wrxD1 VAL 12 H 0.01 0.40 -0.12 -0.55 8.24 7.98 2wrxD1 VAL 12 HA -0.06 0.09 0.49 -0.75 4.13 3.91 2wrxD1 VAL 12 HB 0.09 0.08 0.15 -0.04 2.12 2.39 2wrxD1 VAL 12 HG13 0.16 0.01 -0.08 -0.04 0.97 1.02 2wrxD1 VAL 12 HG23 0.03 0.04 -0.02 -0.04 0.95 0.97 2wrxD1 GLU 13 H 0.09 0.60 -0.11 -0.55 8.60 8.64 2wrxD1 GLU 13 HA 0.33 0.02 0.47 -0.75 4.29 4.35 2wrxD1 GLU 13 HB2 0.13 -0.02 0.11 -0.04 2.09 2.27 2wrxD1 GLU 13 HB3 0.12 0.06 0.17 -0.04 1.99 2.29 2wrxD1 GLU 13 HG2 0.08 -0.01 -0.02 -0.04 2.34 2.35 2wrxD1 GLU 13 HG3 0.07 0.03 -0.27 -0.04 2.34 2.14 2wrxD1 ALA 14 H 0.01 0.40 -0.34 -0.55 8.40 7.93 2wrxD1 ALA 14 HA -0.00 0.01 0.32 -0.75 4.34 3.91 2wrxD1 ALA 14 HB3 -0.03 0.03 0.11 -0.04 1.41 1.48 2wrxD1 LEU 15 H -0.25 0.50 -0.27 -0.55 8.37 7.81 2wrxD1 LEU 15 HA -0.33 0.00 0.50 -0.75 4.35 3.77 2wrxD1 LEU 15 HB2 -1.24 0.13 0.15 -0.04 1.64 0.63 2wrxD1 LEU 15 HB3 -1.83 -0.01 -0.03 -0.04 1.64 -0.27 2wrxD1 LEU 15 HG -0.29 0.04 0.02 -0.04 1.64 1.37 2wrxD1 LEU 15 HD13 -0.23 -0.01 -0.04 -0.04 0.93 0.61 2wrxD1 LEU 15 HD23 -0.23 -0.02 -0.03 -0.04 0.89 0.58 2wrxD1 TYR 16 H -0.15 0.56 -0.07 -0.55 8.29 8.08 2wrxD1 TYR 16 HA 0.29 0.05 0.45 -0.75 4.56 4.60 2wrxD1 TYR 16 HB2 0.06 0.09 0.21 -0.04 3.06 3.37 2wrxD1 TYR 16 HB3 0.09 -0.04 0.01 -0.04 2.98 3.00 2wrxD1 TYR 16 HD2 0.17 -0.02 -0.07 -0.04 7.15 7.18 2wrxD1 TYR 16 HE2 0.05 -0.02 -0.04 -0.04 6.85 6.80 2wrxD1 LEU 17 H 0.07 0.56 -0.25 -0.55 8.37 8.20 2wrxD1 LEU 17 HA 0.07 0.02 0.26 -0.75 4.35 3.95 2wrxD1 LEU 17 HB2 0.04 -0.03 0.07 -0.04 1.64 1.68 2wrxD1 LEU 17 HB3 0.02 0.11 0.18 -0.04 1.64 1.91 2wrxD1 LEU 17 HG 0.01 -0.01 -0.23 -0.04 1.64 1.38 2wrxD1 LEU 17 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 2wrxD1 LEU 17 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 2wrxD1 VAL 18 H -0.04 0.57 0.02 -0.55 8.24 8.24 2wrxD1 VAL 18 HA -0.00 0.00 0.41 -0.75 4.13 3.78 2wrxD1 VAL 18 HB -0.08 0.00 0.16 -0.04 2.12 2.16 2wrxD1 VAL 18 HG13 -0.03 -0.02 -0.13 -0.04 0.97 0.74 2wrxD1 VAL 18 HG23 -0.03 -0.02 0.04 -0.04 0.95 0.89 2wrxD1 CYS 19 H -0.04 0.81 -0.04 -0.55 8.50 8.68 2wrxD1 CYS 19 HA 0.02 0.06 0.51 -0.75 4.58 4.41 2wrxD1 CYS 19 HB2 0.15 0.11 -0.04 -0.04 2.97 3.14 2wrxD1 CYS 19 HB3 0.14 0.04 -0.06 -0.04 2.97 3.05 2wrxD1 GLY 20 H 0.10 0.41 -0.18 -0.55 8.43 8.21 2wrxD1 GLY 20 HA2 0.12 0.12 0.35 -0.51 4.01 4.08 2wrxD1 GLY 20 HA3 0.07 -0.03 0.37 -0.51 4.01 3.91 2wrxD1 GLU 21 H 0.06 0.12 0.22 -0.55 8.60 8.45 2wrxD1 GLU 21 HA 0.06 0.05 0.28 -0.75 4.29 3.93 2wrxD1 GLU 21 HB2 0.03 0.00 0.10 -0.04 2.09 2.18 2wrxD1 GLU 21 HB3 0.04 -0.03 0.13 -0.04 1.99 2.08 2wrxD1 GLU 21 HG2 0.04 0.09 -0.06 -0.04 2.34 2.38 2wrxD1 GLU 21 HG3 0.03 -0.02 -0.01 -0.04 2.34 2.30 2wrxD1 ARG 22 H 0.07 0.51 -0.35 -0.55 8.46 8.14 2wrxD1 ARG 22 HA 0.05 -0.05 0.39 -0.75 4.34 3.97 2wrxD1 ARG 22 HB2 0.08 0.11 0.03 -0.04 1.90 2.08 2wrxD1 ARG 22 HB3 0.05 -0.10 0.08 -0.04 1.80 1.79 2wrxD1 ARG 22 HG2 0.04 -0.14 0.06 -0.04 1.67 1.59 2wrxD1 ARG 22 HG3 0.05 0.43 0.20 -0.04 1.67 2.31 2wrxD1 ARG 22 HD2 0.03 -0.08 0.05 -0.04 3.22 3.17 2wrxD1 ARG 22 HD3 0.03 0.06 0.10 -0.04 3.22 3.37 2wrxD1 GLY 23 H 0.12 0.34 -0.41 -0.55 8.43 7.94 2wrxD1 GLY 23 HA2 0.09 0.05 0.21 -0.51 4.01 3.84 2wrxD1 GLY 23 HA3 0.03 0.08 0.50 -0.51 4.01 4.10 2wrxD1 PHE 24 H -0.25 0.39 0.07 -0.55 8.34 7.99 2wrxD1 PHE 24 HA 0.03 0.04 0.37 -0.75 4.62 4.30 2wrxD1 PHE 24 HB2 -0.01 0.01 -0.01 -0.04 3.15 3.09 2wrxD1 PHE 24 HB3 -0.02 0.13 -0.15 -0.04 3.06 2.97 2wrxD1 PHE 24 HD2 -0.10 0.14 -0.30 -0.04 7.28 6.98 2wrxD1 PHE 24 HE2 -0.35 -0.04 -0.08 -0.04 7.38 6.87 2wrxD1 PHE 24 HZ -1.45 -0.04 -0.02 -0.04 7.32 5.78 2wrxD1 PHE 25 H 0.30 0.08 -0.01 -0.55 8.34 8.15 2wrxD1 PHE 25 HA -0.08 0.28 0.66 -0.75 4.62 4.72 2wrxD1 PHE 25 HB2 0.01 0.01 0.10 -0.04 3.15 3.22 2wrxD1 PHE 25 HB3 0.05 -0.03 0.14 -0.04 3.06 3.17 2wrxD1 PHE 25 HD2 0.00 0.01 0.05 -0.04 7.28 7.30 2wrxD1 PHE 25 HE2 -0.00 -0.02 0.01 -0.04 7.38 7.32 2wrxD1 PHE 25 HZ -0.00 -0.03 0.00 -0.04 7.32 7.25 2wrxD1 THR 27 HA -0.25 -0.09 0.26 -0.75 4.39 3.54 2wrxD1 THR 27 HB -0.30 0.01 0.05 -0.04 4.32 4.04 2wrxD1 THR 27 HG23 -0.64 -0.04 0.12 -0.04 1.22 0.62 2wrxD1 PRO 28 HA -0.07 0.13 0.22 -0.51 4.44 4.21 2wrxD1 PRO 28 HB2 -0.03 0.02 0.07 -0.04 2.28 2.30 2wrxD1 PRO 28 HB3 -0.04 0.01 0.05 -0.04 2.02 2.00 2wrxD1 PRO 28 HG2 -0.02 0.03 0.05 -0.04 2.03 2.06 2wrxD1 PRO 28 HG3 -0.03 0.01 0.06 -0.04 2.03 2.03 2wrxD1 PRO 28 HD2 -0.07 0.10 0.12 -0.04 3.68 3.78 2wrxD1 PRO 28 HD3 -0.09 0.09 0.15 -0.04 3.65 3.76