============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 1 1.000 -104.805 40.176 16.083 -99.200 -91.000 HIS 5 0.900 -110.760 45.114 26.841 -99.200 -91.000 HIS 10 0.900 -101.545 51.386 27.441 -99.200 -91.000 TYR 16 0.840 -95.997 55.335 16.784 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wbyD1 PHE 1 HA -0.01 -0.10 0.23 -0.75 4.62 3.99 2wbyD1 PHE 1 HB2 -0.01 -0.02 0.03 -0.04 3.15 3.12 2wbyD1 PHE 1 HB3 -0.01 -0.03 0.04 -0.04 3.06 3.02 2wbyD1 PHE 1 HD2 -0.01 -0.04 -0.10 -0.04 7.28 7.09 2wbyD1 PHE 1 HE2 -0.01 -0.05 -0.09 -0.04 7.38 7.19 2wbyD1 PHE 1 HZ -0.01 -0.07 -0.05 -0.04 7.32 7.15 2wbyD1 VAL 2 H -0.52 0.12 0.13 -0.55 8.24 7.42 2wbyD1 VAL 2 HA -0.31 0.22 1.00 -0.75 4.13 4.29 2wbyD1 VAL 2 HB -0.20 0.06 0.13 -0.04 2.12 2.07 2wbyD1 VAL 2 HG13 -0.11 0.00 -0.08 -0.04 0.97 0.74 2wbyD1 VAL 2 HG23 -0.19 -0.02 -0.02 -0.04 0.95 0.69 2wbyD1 ASN 3 H -0.27 0.21 0.17 -0.55 8.53 8.10 2wbyD1 ASN 3 HA -0.31 0.14 0.38 -0.75 4.76 4.22 2wbyD1 ASN 3 HB2 -0.28 0.08 -0.17 -0.04 2.88 2.47 2wbyD1 ASN 3 HB3 -0.09 0.02 0.02 -0.04 2.79 2.70 2wbyD1 ASN 3 HD21 0.09 -0.03 -0.02 -0.04 7.03 7.02 2wbyD1 ASN 3 HD22 0.12 0.03 -0.01 -0.04 7.74 7.84 2wbyD1 GLN 4 H -0.13 0.19 0.12 -0.55 8.47 8.10 2wbyD1 GLN 4 HA -0.16 0.14 0.44 -0.75 4.36 4.03 2wbyD1 GLN 4 HB2 -0.08 0.06 -0.09 -0.04 2.15 2.00 2wbyD1 GLN 4 HB3 -0.10 -0.04 -0.25 -0.04 2.02 1.59 2wbyD1 GLN 4 HG2 -0.04 -0.05 -0.24 -0.04 2.40 2.03 2wbyD1 GLN 4 HG3 -0.03 -0.03 0.04 -0.04 2.39 2.33 2wbyD1 GLN 4 HE21 -0.09 0.00 -0.03 -0.04 6.97 6.81 2wbyD1 GLN 4 HE22 -0.05 -0.02 -0.07 -0.04 7.69 7.50 2wbyD1 HIS 5 H 0.03 0.20 0.12 -0.55 8.41 8.22 2wbyD1 HIS 5 HA 0.01 0.20 0.84 -0.75 4.63 4.92 2wbyD1 HIS 5 HB2 0.00 -0.01 0.12 -0.04 3.26 3.34 2wbyD1 HIS 5 HB3 0.01 -0.01 0.04 -0.04 3.20 3.20 2wbyD1 HIS 5 HD2 0.01 -0.01 0.04 -0.04 6.97 6.96 2wbyD1 HIS 5 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.68 2wbyD1 LEU 6 H 0.09 0.25 -0.00 -0.55 8.37 8.16 2wbyD1 LEU 6 HA 0.10 0.12 0.72 -0.75 4.35 4.54 2wbyD1 LEU 6 HB2 0.05 0.05 0.11 -0.04 1.64 1.82 2wbyD1 LEU 6 HB3 0.06 -0.04 -0.03 -0.04 1.64 1.59 2wbyD1 LEU 6 HG 0.02 -0.10 -0.46 -0.04 1.64 1.07 2wbyD1 LEU 6 HD13 0.05 0.03 -0.06 -0.04 0.93 0.90 2wbyD1 LEU 6 HD23 0.04 0.05 -0.19 -0.04 0.89 0.75 2wbyD1 CYS 7 H 0.19 0.28 0.06 -0.55 8.50 8.48 2wbyD1 CYS 7 HA 0.06 0.19 0.68 -0.75 4.58 4.76 2wbyD1 CYS 7 HB2 0.15 0.02 0.11 -0.04 2.97 3.21 2wbyD1 CYS 7 HB3 0.05 0.05 -0.03 -0.04 2.97 3.01 2wbyD1 GLY 8 H 0.01 0.26 0.21 -0.55 8.43 8.37 2wbyD1 GLY 8 HA2 -0.02 0.12 0.36 -0.51 4.01 3.96 2wbyD1 GLY 8 HA3 -0.06 0.09 0.38 -0.51 4.01 3.91 2wbyD1 SER 9 H -0.14 0.22 0.24 -0.55 8.46 8.22 2wbyD1 SER 9 HA -0.04 0.08 0.49 -0.75 4.49 4.27 2wbyD1 SER 9 HB2 -0.04 0.04 0.13 -0.04 3.95 4.04 2wbyD1 SER 9 HB3 -0.06 0.04 0.14 -0.04 3.93 4.00 2wbyD1 HIS 10 H -0.24 0.31 -0.30 -0.55 8.41 7.64 2wbyD1 HIS 10 HA 0.03 0.13 0.65 -0.75 4.63 4.68 2wbyD1 HIS 10 HB2 0.02 -0.16 0.02 -0.04 3.26 3.11 2wbyD1 HIS 10 HB3 0.03 0.05 -0.01 -0.04 3.20 3.23 2wbyD1 HIS 10 HD2 0.02 -0.00 0.12 -0.04 6.97 7.06 2wbyD1 HIS 10 HE1 0.02 0.03 -0.00 -0.04 7.75 7.75 2wbyD1 LEU 11 H 0.09 0.09 -0.56 -0.55 8.37 7.44 2wbyD1 LEU 11 HA 0.05 0.06 0.46 -0.75 4.35 4.16 2wbyD1 LEU 11 HB2 0.04 0.21 -0.14 -0.04 1.64 1.70 2wbyD1 LEU 11 HB3 0.01 0.07 0.00 -0.04 1.64 1.68 2wbyD1 LEU 11 HG -0.01 0.01 -0.20 -0.04 1.64 1.40 2wbyD1 LEU 11 HD13 0.02 -0.01 0.04 -0.04 0.93 0.93 2wbyD1 LEU 11 HD23 0.01 0.02 0.03 -0.04 0.89 0.91 2wbyD1 VAL 12 H -0.01 0.29 -0.21 -0.55 8.24 7.77 2wbyD1 VAL 12 HA -0.13 0.05 0.40 -0.75 4.13 3.69 2wbyD1 VAL 12 HB -0.01 0.06 0.12 -0.04 2.12 2.26 2wbyD1 VAL 12 HG13 -0.09 0.01 -0.07 -0.04 0.97 0.78 2wbyD1 VAL 12 HG23 -0.04 0.04 0.01 -0.04 0.95 0.92 2wbyD1 GLU 13 H 0.06 0.48 -0.14 -0.55 8.60 8.46 2wbyD1 GLU 13 HA 0.29 -0.01 0.39 -0.75 4.29 4.21 2wbyD1 GLU 13 HB2 0.14 0.05 0.18 -0.04 2.09 2.41 2wbyD1 GLU 13 HB3 0.14 0.04 0.21 -0.04 1.99 2.34 2wbyD1 GLU 13 HG2 0.12 0.00 -0.13 -0.04 2.34 2.30 2wbyD1 GLU 13 HG3 0.12 -0.02 0.04 -0.04 2.34 2.43 2wbyD1 ALA 14 H 0.07 0.61 -0.12 -0.55 8.40 8.41 2wbyD1 ALA 14 HA 0.07 -0.01 0.54 -0.75 4.34 4.19 2wbyD1 ALA 14 HB3 0.05 -0.01 0.06 -0.04 1.41 1.47 2wbyD1 LEU 15 H -0.02 0.67 -0.00 -0.55 8.37 8.47 2wbyD1 LEU 15 HA -0.02 -0.06 0.45 -0.75 4.35 3.97 2wbyD1 LEU 15 HB2 -0.17 0.08 0.13 -0.04 1.64 1.65 2wbyD1 LEU 15 HB3 -0.10 -0.04 0.02 -0.04 1.64 1.48 2wbyD1 LEU 15 HG -0.03 0.26 0.07 -0.04 1.64 1.90 2wbyD1 LEU 15 HD13 -0.05 -0.04 -0.08 -0.04 0.93 0.72 2wbyD1 LEU 15 HD23 -0.01 -0.02 -0.00 -0.04 0.89 0.81 2wbyD1 TYR 16 H -0.23 0.37 -0.13 -0.55 8.29 7.75 2wbyD1 TYR 16 HA 0.01 0.01 0.53 -0.75 4.56 4.35 2wbyD1 TYR 16 HB2 0.02 0.22 0.16 -0.04 3.06 3.42 2wbyD1 TYR 16 HB3 0.01 -0.02 -0.12 -0.04 2.98 2.81 2wbyD1 TYR 16 HD2 0.01 0.02 0.01 -0.04 7.15 7.15 2wbyD1 TYR 16 HE2 0.01 -0.04 -0.05 -0.04 6.85 6.72 2wbyD1 LEU 17 H 0.18 0.28 0.01 -0.55 8.37 8.30 2wbyD1 LEU 17 HA 0.08 -0.02 0.52 -0.75 4.35 4.17 2wbyD1 LEU 17 HB2 0.09 -0.00 0.18 -0.04 1.64 1.87 2wbyD1 LEU 17 HB3 0.08 0.10 0.19 -0.04 1.64 1.96 2wbyD1 LEU 17 HG 0.06 -0.01 -0.06 -0.04 1.64 1.60 2wbyD1 LEU 17 HD13 0.05 -0.00 0.04 -0.04 0.93 0.98 2wbyD1 LEU 17 HD23 0.05 -0.02 0.01 -0.04 0.89 0.89 2wbyD1 VAL 18 H 0.06 0.61 -0.11 -0.55 8.24 8.24 2wbyD1 VAL 18 HA 0.02 0.05 0.39 -0.75 4.13 3.85 2wbyD1 VAL 18 HB 0.02 0.04 0.01 -0.04 2.12 2.15 2wbyD1 VAL 18 HG13 -0.01 -0.02 0.02 -0.04 0.97 0.92 2wbyD1 VAL 18 HG23 0.05 -0.02 -0.05 -0.04 0.95 0.89