============================================================================= 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 2.838 31.301 3.352 -99.200 -91.000 HIS 9 0.900 -6.519 24.994 2.923 -99.200 -91.000 TYR 15 0.840 -6.663 13.488 8.197 -99.200 -91.000 PHE 23 1.000 -2.693 14.423 11.018 -99.200 -91.000 PHE 24 1.000 -1.234 16.802 19.445 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wrxB1 VAL 2 HA -0.01 -0.10 0.20 -0.75 4.13 3.47 2wrxB1 VAL 2 HB -0.03 -0.01 0.01 -0.04 2.12 2.05 2wrxB1 VAL 2 HG13 -0.02 -0.01 0.01 -0.04 0.97 0.92 2wrxB1 VAL 2 HG23 -0.03 0.02 -0.25 -0.04 0.95 0.65 2wrxB1 ASN 3 H -0.01 0.09 0.09 -0.55 8.53 8.15 2wrxB1 ASN 3 HA 0.04 0.05 0.54 -0.75 4.76 4.63 2wrxB1 ASN 3 HB2 0.03 0.01 0.14 -0.04 2.88 3.01 2wrxB1 ASN 3 HB3 -0.00 0.03 0.19 -0.04 2.79 2.96 2wrxB1 ASN 3 HD21 0.09 -0.03 -0.02 -0.04 7.03 7.03 2wrxB1 ASN 3 HD22 0.05 0.01 0.02 -0.04 7.74 7.78 2wrxB1 GLN 4 H -0.10 0.14 0.20 -0.55 8.47 8.17 2wrxB1 GLN 4 HA -0.08 0.23 0.76 -0.75 4.36 4.51 2wrxB1 GLN 4 HB2 -0.20 -0.03 0.05 -0.04 2.15 1.93 2wrxB1 GLN 4 HB3 -0.13 -0.02 0.14 -0.04 2.02 1.97 2wrxB1 GLN 4 HG2 -0.06 0.01 -0.08 -0.04 2.40 2.23 2wrxB1 GLN 4 HG3 -0.07 0.17 -0.07 -0.04 2.39 2.39 2wrxB1 GLN 4 HE21 -0.04 -0.04 0.00 -0.04 6.97 6.85 2wrxB1 GLN 4 HE22 -0.04 0.09 0.01 -0.04 7.69 7.71 2wrxB1 HIS 5 H -0.02 -0.03 -0.14 -0.55 8.41 7.68 2wrxB1 HIS 5 HA 0.00 0.15 0.73 -0.75 4.63 4.76 2wrxB1 HIS 5 HB2 0.01 -0.03 -0.04 -0.04 3.26 3.17 2wrxB1 HIS 5 HB3 0.01 0.01 -0.04 -0.04 3.20 3.14 2wrxB1 HIS 5 HD2 0.00 0.03 0.00 -0.04 6.97 6.97 2wrxB1 HIS 5 HE1 0.00 0.03 -0.00 -0.04 7.75 7.73 2wrxB1 LEU 6 H 0.09 0.22 0.06 -0.55 8.37 8.19 2wrxB1 LEU 6 HA 0.09 0.13 0.72 -0.75 4.35 4.53 2wrxB1 LEU 6 HB2 0.02 0.00 0.12 -0.04 1.64 1.75 2wrxB1 LEU 6 HB3 0.04 -0.04 -0.13 -0.04 1.64 1.47 2wrxB1 LEU 6 HG -0.00 0.07 -0.39 -0.04 1.64 1.28 2wrxB1 LEU 6 HD13 -0.02 0.00 -0.03 -0.04 0.93 0.84 2wrxB1 LEU 6 HD23 0.01 0.04 -0.12 -0.04 0.89 0.78 2wrxB1 CYS 7 H 0.15 0.24 0.09 -0.55 8.50 8.43 2wrxB1 CYS 7 HA 0.04 0.23 0.87 -0.75 4.58 4.97 2wrxB1 CYS 7 HB2 0.08 -0.00 -0.03 -0.04 2.97 2.97 2wrxB1 CYS 7 HB3 0.03 0.02 0.03 -0.04 2.97 3.01 2wrxB1 GLY 8 H 0.01 0.21 0.14 -0.55 8.43 8.25 2wrxB1 GLY 8 HA2 -0.01 0.13 0.34 -0.51 4.01 3.97 2wrxB1 GLY 8 HA3 -0.03 0.03 0.29 -0.51 4.01 3.78 2wrxB1 SER 9 H -0.11 0.17 0.21 -0.55 8.46 8.18 2wrxB1 SER 9 HA -0.02 0.07 0.38 -0.75 4.49 4.16 2wrxB1 SER 9 HB2 -0.25 0.02 0.17 -0.04 3.95 3.85 2wrxB1 SER 9 HB3 -0.09 0.05 0.08 -0.04 3.93 3.93 2wrxB1 HIS 10 H -0.28 0.29 -0.04 -0.55 8.41 7.83 2wrxB1 HIS 10 HA 0.02 0.07 0.44 -0.75 4.63 4.40 2wrxB1 HIS 10 HB2 0.02 -0.07 0.12 -0.04 3.26 3.28 2wrxB1 HIS 10 HB3 0.01 0.06 0.07 -0.04 3.20 3.30 2wrxB1 HIS 10 HD2 0.02 -0.01 0.06 -0.04 6.97 6.99 2wrxB1 HIS 10 HE1 0.01 0.02 0.00 -0.04 7.75 7.74 2wrxB1 LEU 11 H 0.04 0.36 -0.62 -0.55 8.37 7.60 2wrxB1 LEU 11 HA 0.00 0.07 0.37 -0.75 4.35 4.04 2wrxB1 LEU 11 HB2 0.03 -0.03 -0.60 -0.04 1.64 1.00 2wrxB1 LEU 11 HB3 0.00 0.11 -0.16 -0.04 1.64 1.55 2wrxB1 LEU 11 HG -0.05 0.02 -0.21 -0.04 1.64 1.36 2wrxB1 LEU 11 HD13 -0.03 0.00 0.01 -0.04 0.93 0.87 2wrxB1 LEU 11 HD23 0.01 0.03 -0.01 -0.04 0.89 0.89 2wrxB1 VAL 12 H 0.00 0.40 -0.16 -0.55 8.24 7.94 2wrxB1 VAL 12 HA -0.12 0.08 0.40 -0.75 4.13 3.73 2wrxB1 VAL 12 HB 0.08 0.08 0.17 -0.04 2.12 2.40 2wrxB1 VAL 12 HG13 0.23 0.01 -0.10 -0.04 0.97 1.07 2wrxB1 VAL 12 HG23 0.05 0.03 -0.04 -0.04 0.95 0.94 2wrxB1 GLU 13 H 0.08 0.65 -0.06 -0.55 8.60 8.74 2wrxB1 GLU 13 HA 0.27 0.01 0.41 -0.75 4.29 4.22 2wrxB1 GLU 13 HB2 0.12 0.06 0.18 -0.04 2.09 2.41 2wrxB1 GLU 13 HB3 0.11 -0.03 0.03 -0.04 1.99 2.06 2wrxB1 GLU 13 HG2 0.10 -0.03 0.03 -0.04 2.34 2.39 2wrxB1 GLU 13 HG3 0.11 0.06 0.10 -0.04 2.34 2.57 2wrxB1 ALA 14 H 0.01 0.62 -0.17 -0.55 8.40 8.32 2wrxB1 ALA 14 HA -0.00 0.00 0.48 -0.75 4.34 4.06 2wrxB1 ALA 14 HB3 -0.03 0.01 0.12 -0.04 1.41 1.47 2wrxB1 LEU 15 H -0.28 0.58 -0.14 -0.55 8.37 7.98 2wrxB1 LEU 15 HA -0.31 -0.02 0.45 -0.75 4.35 3.72 2wrxB1 LEU 15 HB2 -1.36 0.14 0.16 -0.04 1.64 0.54 2wrxB1 LEU 15 HB3 -1.87 -0.02 -0.03 -0.04 1.64 -0.33 2wrxB1 LEU 15 HG -0.31 0.01 0.03 -0.04 1.64 1.33 2wrxB1 LEU 15 HD13 -0.26 -0.01 -0.07 -0.04 0.93 0.56 2wrxB1 LEU 15 HD23 -0.20 -0.02 -0.02 -0.04 0.89 0.62 2wrxB1 TYR 16 H -0.18 0.60 -0.10 -0.55 8.29 8.06 2wrxB1 TYR 16 HA 0.24 0.02 0.39 -0.75 4.56 4.46 2wrxB1 TYR 16 HB2 0.04 0.13 0.20 -0.04 3.06 3.39 2wrxB1 TYR 16 HB3 0.07 -0.04 -0.09 -0.04 2.98 2.88 2wrxB1 TYR 16 HD2 0.16 -0.02 -0.08 -0.04 7.15 7.17 2wrxB1 TYR 16 HE2 0.08 -0.02 -0.04 -0.04 6.85 6.83 2wrxB1 LEU 17 H 0.08 0.49 -0.23 -0.55 8.37 8.17 2wrxB1 LEU 17 HA 0.07 0.02 0.44 -0.75 4.35 4.13 2wrxB1 LEU 17 HB2 0.05 -0.02 0.10 -0.04 1.64 1.72 2wrxB1 LEU 17 HB3 0.02 0.14 0.19 -0.04 1.64 1.95 2wrxB1 LEU 17 HG 0.01 0.00 -0.23 -0.04 1.64 1.38 2wrxB1 LEU 17 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 2wrxB1 LEU 17 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 2wrxB1 VAL 18 H -0.02 0.44 -0.10 -0.55 8.24 8.01 2wrxB1 VAL 18 HA 0.01 0.00 0.48 -0.75 4.13 3.86 2wrxB1 VAL 18 HB -0.06 0.00 0.15 -0.04 2.12 2.16 2wrxB1 VAL 18 HG13 -0.02 -0.00 -0.14 -0.04 0.97 0.76 2wrxB1 VAL 18 HG23 -0.02 -0.03 -0.00 -0.04 0.95 0.86 2wrxB1 CYS 19 H -0.01 0.68 -0.00 -0.55 8.50 8.63 2wrxB1 CYS 19 HA 0.04 0.08 0.52 -0.75 4.58 4.46 2wrxB1 CYS 19 HB2 0.15 0.11 -0.02 -0.04 2.97 3.17 2wrxB1 CYS 19 HB3 0.14 0.07 -0.08 -0.04 2.97 3.06 2wrxB1 GLY 20 H 0.10 0.28 -0.24 -0.55 8.43 8.02 2wrxB1 GLY 20 HA2 0.10 0.09 0.30 -0.51 4.01 3.99 2wrxB1 GLY 20 HA3 0.06 -0.03 0.32 -0.51 4.01 3.85 2wrxB1 GLU 21 H 0.05 0.06 0.18 -0.55 8.60 8.34 2wrxB1 GLU 21 HA 0.06 0.14 0.22 -0.75 4.29 3.96 2wrxB1 GLU 21 HB2 0.03 -0.01 0.14 -0.04 2.09 2.21 2wrxB1 GLU 21 HB3 0.03 0.01 0.05 -0.04 1.99 2.04 2wrxB1 GLU 21 HG2 0.04 0.02 -0.01 -0.04 2.34 2.35 2wrxB1 GLU 21 HG3 0.04 -0.04 0.06 -0.04 2.34 2.36 2wrxB1 ARG 22 H 0.04 0.02 0.08 -0.55 8.46 8.05 2wrxB1 ARG 22 HA 0.07 0.00 0.08 -0.75 4.34 3.74 2wrxB1 ARG 22 HB2 0.06 -0.02 -0.14 -0.04 1.90 1.76 2wrxB1 ARG 22 HB3 0.07 0.00 0.06 -0.04 1.80 1.89 2wrxB1 ARG 22 HG2 0.03 -0.09 0.13 -0.04 1.67 1.70 2wrxB1 ARG 22 HG3 0.04 -0.11 0.10 -0.04 1.67 1.66 2wrxB1 ARG 22 HD2 0.03 0.02 0.07 -0.04 3.22 3.30 2wrxB1 ARG 22 HD3 0.04 0.06 0.06 -0.04 3.22 3.34 2wrxB1 GLY 23 H 0.12 0.45 -0.25 -0.55 8.43 8.20 2wrxB1 GLY 23 HA2 0.05 0.01 0.26 -0.51 4.01 3.81 2wrxB1 GLY 23 HA3 0.02 0.12 0.55 -0.51 4.01 4.19 2wrxB1 PHE 24 H -0.30 0.34 0.08 -0.55 8.34 7.92 2wrxB1 PHE 24 HA 0.03 0.04 0.39 -0.75 4.62 4.33 2wrxB1 PHE 24 HB2 -0.01 -0.01 0.01 -0.04 3.15 3.10 2wrxB1 PHE 24 HB3 -0.03 0.11 -0.24 -0.04 3.06 2.86 2wrxB1 PHE 24 HD2 -0.11 0.15 -0.25 -0.04 7.28 7.03 2wrxB1 PHE 24 HE2 -0.59 -0.05 -0.05 -0.04 7.38 6.66 2wrxB1 PHE 24 HZ -1.12 -0.04 0.00 -0.04 7.32 6.12 2wrxB1 PHE 25 H 0.30 0.08 -0.02 -0.55 8.34 8.15 2wrxB1 PHE 25 HA -0.09 0.28 0.62 -0.75 4.62 4.68 2wrxB1 PHE 25 HB2 0.01 0.01 0.09 -0.04 3.15 3.22 2wrxB1 PHE 25 HB3 0.05 -0.03 0.13 -0.04 3.06 3.17 2wrxB1 PHE 25 HD2 0.00 0.01 0.05 -0.04 7.28 7.30 2wrxB1 PHE 25 HE2 -0.00 -0.02 0.01 -0.04 7.38 7.32 2wrxB1 PHE 25 HZ -0.00 -0.03 0.00 -0.04 7.32 7.25 2wrxB1 THR 27 HA -0.25 -0.10 0.26 -0.75 4.39 3.55 2wrxB1 THR 27 HB -0.22 0.03 0.05 -0.04 4.32 4.14 2wrxB1 THR 27 HG23 -0.59 -0.03 0.09 -0.04 1.22 0.64 2wrxB1 PRO 28 HA -0.06 0.14 0.37 -0.51 4.44 4.37 2wrxB1 PRO 28 HB2 -0.03 0.02 0.07 -0.04 2.28 2.30 2wrxB1 PRO 28 HB3 -0.05 0.01 0.06 -0.04 2.02 2.01 2wrxB1 PRO 28 HG2 -0.02 0.03 0.06 -0.04 2.03 2.06 2wrxB1 PRO 28 HG3 -0.03 0.01 0.06 -0.04 2.03 2.02 2wrxB1 PRO 28 HD2 -0.07 0.09 0.17 -0.04 3.68 3.82 2wrxB1 PRO 28 HD3 -0.10 0.10 0.09 -0.04 3.65 3.70