============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 1 1.000 14.811 3.228 -7.321 -99.200 -91.000 HIS 5 0.900 13.408 2.606 2.909 -99.200 -91.000 HIS 10 0.900 4.015 -3.719 2.042 -99.200 -91.000 TYR 16 0.840 3.450 -15.424 7.220 -99.200 -91.000 PHE 24 1.000 7.405 -14.358 10.287 -99.200 -91.000 PHE 25 1.000 8.397 -12.055 18.711 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ws0B1 PHE 1 HA -0.00 -0.04 0.14 -0.75 4.62 3.97 2ws0B1 PHE 1 HB2 -0.01 -0.08 0.13 -0.04 3.15 3.15 2ws0B1 PHE 1 HB3 -0.01 -0.00 0.07 -0.04 3.06 3.08 2ws0B1 PHE 1 HD2 -0.01 -0.07 0.07 -0.04 7.28 7.23 2ws0B1 PHE 1 HE2 -0.01 -0.01 0.02 -0.04 7.38 7.33 2ws0B1 PHE 1 HZ -0.01 -0.02 0.01 -0.04 7.32 7.26 2ws0B1 VAL 2 H 0.31 0.09 0.09 -0.55 8.24 8.18 2ws0B1 VAL 2 HA -0.07 0.22 1.02 -0.75 4.13 4.55 2ws0B1 VAL 2 HB -0.01 -0.00 0.09 -0.04 2.12 2.16 2ws0B1 VAL 2 HG13 0.05 0.00 -0.07 -0.04 0.97 0.91 2ws0B1 VAL 2 HG23 0.10 -0.00 -0.14 -0.04 0.95 0.87 2ws0B1 ASN 3 H -0.09 0.14 0.14 -0.55 8.53 8.17 2ws0B1 ASN 3 HA -0.14 0.07 0.63 -0.75 4.76 4.57 2ws0B1 ASN 3 HB2 -0.07 0.05 0.10 -0.04 2.88 2.92 2ws0B1 ASN 3 HB3 -0.08 0.02 0.20 -0.04 2.79 2.89 2ws0B1 ASN 3 HD21 0.02 -0.05 -0.03 -0.04 7.03 6.93 2ws0B1 ASN 3 HD22 -0.06 0.01 0.02 -0.04 7.74 7.68 2ws0B1 GLN 4 H -0.15 0.15 0.18 -0.55 8.47 8.10 2ws0B1 GLN 4 HA -0.07 0.20 0.64 -0.75 4.36 4.37 2ws0B1 GLN 4 HB2 -0.15 -0.01 0.11 -0.04 2.15 2.06 2ws0B1 GLN 4 HB3 -0.12 -0.01 0.13 -0.04 2.02 1.98 2ws0B1 GLN 4 HG2 -0.00 0.01 -0.03 -0.04 2.40 2.34 2ws0B1 GLN 4 HG3 0.03 0.05 -0.19 -0.04 2.39 2.23 2ws0B1 GLN 4 HE21 0.21 -0.02 0.00 -0.04 6.97 7.13 2ws0B1 GLN 4 HE22 0.42 0.06 -0.01 -0.04 7.69 8.11 2ws0B1 HIS 5 H -0.02 0.01 -0.19 -0.55 8.41 7.66 2ws0B1 HIS 5 HA -0.02 0.14 0.69 -0.75 4.63 4.69 2ws0B1 HIS 5 HB2 -0.04 -0.02 0.01 -0.04 3.26 3.17 2ws0B1 HIS 5 HB3 -0.01 0.00 -0.03 -0.04 3.20 3.11 2ws0B1 HIS 5 HD2 -0.01 0.03 -0.02 -0.04 6.97 6.92 2ws0B1 HIS 5 HE1 -0.03 0.03 -0.02 -0.04 7.75 7.69 2ws0B1 LEU 6 H 0.07 0.21 0.02 -0.55 8.37 8.13 2ws0B1 LEU 6 HA 0.05 0.17 0.74 -0.75 4.35 4.57 2ws0B1 LEU 6 HB2 0.02 -0.00 0.15 -0.04 1.64 1.77 2ws0B1 LEU 6 HB3 0.04 -0.03 -0.11 -0.04 1.64 1.50 2ws0B1 LEU 6 HG -0.00 0.06 -0.28 -0.04 1.64 1.38 2ws0B1 LEU 6 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 2ws0B1 LEU 6 HD23 0.02 0.04 -0.09 -0.04 0.89 0.82 2ws0B1 CYS 7 H 0.11 0.23 -0.05 -0.55 8.50 8.24 2ws0B1 CYS 7 HA 0.05 0.27 1.06 -0.75 4.58 5.21 2ws0B1 CYS 7 HB2 0.08 0.00 0.02 -0.04 2.97 3.03 2ws0B1 CYS 7 HB3 0.04 0.03 0.02 -0.04 2.97 3.01 2ws0B1 GLY 8 H 0.03 0.24 0.15 -0.55 8.43 8.30 2ws0B1 GLY 8 HA2 0.02 0.13 0.36 -0.51 4.01 4.00 2ws0B1 GLY 8 HA3 0.02 0.03 0.27 -0.51 4.01 3.81 2ws0B1 SER 9 H -0.04 0.16 0.22 -0.55 8.46 8.27 2ws0B1 SER 9 HA -0.03 0.10 0.55 -0.75 4.49 4.36 2ws0B1 SER 9 HB2 -0.09 0.06 0.12 -0.04 3.95 4.00 2ws0B1 SER 9 HB3 -0.07 0.02 0.16 -0.04 3.93 4.00 2ws0B1 HIS 10 H -0.14 0.31 0.04 -0.55 8.41 8.07 2ws0B1 HIS 10 HA 0.02 0.10 0.71 -0.75 4.63 4.70 2ws0B1 HIS 10 HB2 0.01 -0.04 0.04 -0.04 3.26 3.23 2ws0B1 HIS 10 HB3 0.01 0.05 0.08 -0.04 3.20 3.29 2ws0B1 HIS 10 HD2 0.01 0.02 0.09 -0.04 6.97 7.05 2ws0B1 HIS 10 HE1 0.01 0.02 0.01 -0.04 7.75 7.75 2ws0B1 LEU 11 H 0.06 0.26 -0.87 -0.55 8.37 7.27 2ws0B1 LEU 11 HA 0.01 0.09 0.39 -0.75 4.35 4.09 2ws0B1 LEU 11 HB2 0.04 -0.07 -0.43 -0.04 1.64 1.14 2ws0B1 LEU 11 HB3 0.01 0.17 -0.07 -0.04 1.64 1.71 2ws0B1 LEU 11 HG -0.02 0.01 -0.10 -0.04 1.64 1.49 2ws0B1 LEU 11 HD13 -0.01 0.02 0.05 -0.04 0.93 0.94 2ws0B1 LEU 11 HD23 0.02 0.03 0.06 -0.04 0.89 0.95 2ws0B1 VAL 12 H 0.01 0.29 -0.24 -0.55 8.24 7.75 2ws0B1 VAL 12 HA -0.08 0.08 0.34 -0.75 4.13 3.72 2ws0B1 VAL 12 HB 0.09 0.11 0.15 -0.04 2.12 2.43 2ws0B1 VAL 12 HG13 0.30 0.01 -0.05 -0.04 0.97 1.18 2ws0B1 VAL 12 HG23 0.05 0.06 0.02 -0.04 0.95 1.04 2ws0B1 GLU 13 H 0.05 0.37 -0.19 -0.55 8.60 8.29 2ws0B1 GLU 13 HA 0.23 0.05 0.46 -0.75 4.29 4.28 2ws0B1 GLU 13 HB2 0.06 -0.00 0.11 -0.04 2.09 2.21 2ws0B1 GLU 13 HB3 0.06 0.05 0.18 -0.04 1.99 2.23 2ws0B1 GLU 13 HG2 0.06 -0.02 -0.01 -0.04 2.34 2.32 2ws0B1 GLU 13 HG3 0.06 0.04 -0.24 -0.04 2.34 2.16 2ws0B1 ALA 14 H 0.00 0.38 -0.37 -0.55 8.40 7.86 2ws0B1 ALA 14 HA 0.00 0.01 0.31 -0.75 4.34 3.91 2ws0B1 ALA 14 HB3 -0.02 0.03 0.09 -0.04 1.41 1.47 2ws0B1 LEU 15 H -0.22 0.45 -0.24 -0.55 8.37 7.81 2ws0B1 LEU 15 HA -0.27 0.02 0.57 -0.75 4.35 3.91 2ws0B1 LEU 15 HB2 -0.97 0.13 0.16 -0.04 1.64 0.92 2ws0B1 LEU 15 HB3 -1.59 -0.02 -0.05 -0.04 1.64 -0.07 2ws0B1 LEU 15 HG -0.25 -0.01 0.01 -0.04 1.64 1.35 2ws0B1 LEU 15 HD13 -0.24 0.00 -0.07 -0.04 0.93 0.58 2ws0B1 LEU 15 HD23 -0.17 -0.01 -0.03 -0.04 0.89 0.63 2ws0B1 TYR 16 H -0.35 0.63 0.05 -0.55 8.29 8.06 2ws0B1 TYR 16 HA 0.24 0.00 0.51 -0.75 4.56 4.56 2ws0B1 TYR 16 HB2 0.03 0.10 0.19 -0.04 3.06 3.34 2ws0B1 TYR 16 HB3 0.06 -0.03 -0.06 -0.04 2.98 2.91 2ws0B1 TYR 16 HD2 0.15 -0.01 -0.06 -0.04 7.15 7.18 2ws0B1 TYR 16 HE2 0.08 -0.02 -0.01 -0.04 6.85 6.86 2ws0B1 LEU 17 H 0.06 0.40 -0.47 -0.55 8.37 7.82 2ws0B1 LEU 17 HA 0.07 0.01 0.36 -0.75 4.35 4.04 2ws0B1 LEU 17 HB2 0.05 -0.04 0.06 -0.04 1.64 1.66 2ws0B1 LEU 17 HB3 0.02 0.15 0.16 -0.04 1.64 1.94 2ws0B1 LEU 17 HG 0.02 0.02 -0.26 -0.04 1.64 1.38 2ws0B1 LEU 17 HD13 0.02 -0.02 0.01 -0.04 0.93 0.90 2ws0B1 LEU 17 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.83 2ws0B1 VAL 18 H -0.02 0.40 0.02 -0.55 8.24 8.08 2ws0B1 VAL 18 HA 0.01 0.10 0.57 -0.75 4.13 4.05 2ws0B1 VAL 18 HB -0.01 -0.06 0.10 -0.04 2.12 2.11 2ws0B1 VAL 18 HG13 -0.01 0.06 0.03 -0.04 0.97 1.01 2ws0B1 VAL 18 HG23 -0.05 -0.01 -0.06 -0.04 0.95 0.79 2ws0B1 CYS 19 H 0.00 0.61 -0.08 -0.55 8.50 8.48 2ws0B1 CYS 19 HA 0.03 0.08 0.51 -0.75 4.58 4.44 2ws0B1 CYS 19 HB2 0.10 0.08 -0.09 -0.04 2.97 3.02 2ws0B1 CYS 19 HB3 0.11 0.08 -0.14 -0.04 2.97 2.99 2ws0B1 GLY 20 H 0.09 0.31 -0.17 -0.55 8.43 8.12 2ws0B1 GLY 20 HA2 0.09 0.11 0.29 -0.51 4.01 3.99 2ws0B1 GLY 20 HA3 0.06 -0.01 0.29 -0.51 4.01 3.83 2ws0B1 GLU 21 H 0.05 0.16 0.25 -0.55 8.60 8.50 2ws0B1 GLU 21 HA 0.05 0.06 0.15 -0.75 4.29 3.79 2ws0B1 GLU 21 HB2 0.03 -0.01 0.19 -0.04 2.09 2.27 2ws0B1 GLU 21 HB3 0.03 0.02 0.00 -0.04 1.99 2.00 2ws0B1 GLU 21 HG2 0.03 0.01 0.04 -0.04 2.34 2.38 2ws0B1 GLU 21 HG3 0.03 -0.01 0.05 -0.04 2.34 2.37 2ws0B1 ARG 22 H 0.05 0.28 -0.11 -0.55 8.46 8.13 2ws0B1 ARG 22 HA 0.03 0.08 0.27 -0.75 4.34 3.96 2ws0B1 ARG 22 HB2 0.03 -0.03 0.11 -0.04 1.90 1.97 2ws0B1 ARG 22 HB3 0.04 0.08 0.03 -0.04 1.80 1.91 2ws0B1 ARG 22 HG2 0.02 0.00 0.08 -0.04 1.67 1.73 2ws0B1 ARG 22 HG3 0.02 -0.04 -0.01 -0.04 1.67 1.61 2ws0B1 ARG 22 HD2 0.02 0.04 0.02 -0.04 3.22 3.26 2ws0B1 ARG 22 HD3 0.02 -0.03 0.02 -0.04 3.22 3.19 2ws0B1 GLY 23 H 0.08 0.20 -0.63 -0.55 8.43 7.54 2ws0B1 GLY 23 HA2 0.09 0.06 0.16 -0.51 4.01 3.81 2ws0B1 GLY 23 HA3 0.00 0.02 0.14 -0.51 4.01 3.67 2ws0B1 PHE 24 H -0.27 0.22 0.06 -0.55 8.34 7.80 2ws0B1 PHE 24 HA 0.02 0.07 0.48 -0.75 4.62 4.43 2ws0B1 PHE 24 HB2 -0.01 0.00 -0.01 -0.04 3.15 3.09 2ws0B1 PHE 24 HB3 -0.04 0.09 -0.33 -0.04 3.06 2.74 2ws0B1 PHE 24 HD2 -0.12 0.15 -0.27 -0.04 7.28 7.00 2ws0B1 PHE 24 HE2 -0.59 -0.02 0.02 -0.04 7.38 6.74 2ws0B1 PHE 24 HZ -0.78 0.00 0.04 -0.04 7.32 6.55 2ws0B1 PHE 25 H 0.29 0.11 -0.01 -0.55 8.34 8.17 2ws0B1 PHE 25 HA -0.12 0.23 0.65 -0.75 4.62 4.63 2ws0B1 PHE 25 HB2 -0.01 0.02 0.06 -0.04 3.15 3.17 2ws0B1 PHE 25 HB3 0.04 -0.02 0.13 -0.04 3.06 3.17 2ws0B1 PHE 25 HD2 0.00 0.00 0.05 -0.04 7.28 7.29 2ws0B1 PHE 25 HE2 -0.00 -0.02 0.02 -0.04 7.38 7.34 2ws0B1 PHE 25 HZ -0.00 -0.02 0.01 -0.04 7.32 7.27 2ws0B1 THR 27 HA -0.83 -0.02 0.13 -0.75 4.39 2.92 2ws0B1 THR 27 HB -0.30 -0.03 0.05 -0.04 4.32 4.00 2ws0B1 THR 27 HG23 -1.13 0.10 0.06 -0.04 1.22 0.21