============================================================================= 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 -105.339 40.747 16.035 -99.200 -91.000 HIS 5 0.900 -111.212 45.018 26.849 -99.200 -91.000 HIS 10 0.900 -101.780 51.360 27.477 -99.200 -91.000 TYR 16 0.840 -96.976 55.826 15.021 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wc0D1 PHE 1 HA -0.00 -0.10 0.23 -0.75 4.62 3.99 2wc0D1 PHE 1 HB2 -0.00 0.00 0.05 -0.04 3.15 3.16 2wc0D1 PHE 1 HB3 -0.01 0.01 0.04 -0.04 3.06 3.06 2wc0D1 PHE 1 HD2 -0.01 0.03 -0.04 -0.04 7.28 7.22 2wc0D1 PHE 1 HE2 -0.01 0.04 -0.03 -0.04 7.38 7.34 2wc0D1 PHE 1 HZ -0.00 0.03 -0.03 -0.04 7.32 7.27 2wc0D1 VAL 2 H -0.61 0.03 0.10 -0.55 8.24 7.21 2wc0D1 VAL 2 HA -0.23 0.51 1.07 -0.75 4.13 4.73 2wc0D1 VAL 2 HB -0.21 -0.10 -0.09 -0.04 2.12 1.69 2wc0D1 VAL 2 HG13 -0.10 0.01 0.05 -0.04 0.97 0.89 2wc0D1 VAL 2 HG23 -0.12 0.00 -0.02 -0.04 0.95 0.78 2wc0D1 ASN 3 H -0.74 0.12 0.00 -0.55 8.53 7.37 2wc0D1 ASN 3 HA -0.30 0.04 -0.30 -0.75 4.76 3.45 2wc0D1 ASN 3 HB2 -0.19 -0.04 0.04 -0.04 2.88 2.65 2wc0D1 ASN 3 HB3 -0.71 -0.01 0.07 -0.04 2.79 2.10 2wc0D1 ASN 3 HD21 0.06 0.03 -0.10 -0.04 7.03 6.98 2wc0D1 ASN 3 HD22 0.03 -0.05 -0.08 -0.04 7.74 7.60 2wc0D1 GLN 4 H -0.11 0.03 0.03 -0.55 8.47 7.87 2wc0D1 GLN 4 HA -0.10 0.12 0.13 -0.75 4.36 3.76 2wc0D1 GLN 4 HB2 0.01 -0.04 0.10 -0.04 2.15 2.18 2wc0D1 GLN 4 HB3 -0.05 0.03 0.03 -0.04 2.02 1.98 2wc0D1 GLN 4 HG2 -0.07 -0.05 0.01 -0.04 2.40 2.26 2wc0D1 GLN 4 HG3 -0.04 0.00 -0.23 -0.04 2.39 2.09 2wc0D1 GLN 4 HE21 -0.05 -0.00 -0.06 -0.04 6.97 6.81 2wc0D1 GLN 4 HE22 -0.02 -0.01 -0.10 -0.04 7.69 7.53 2wc0D1 HIS 5 H 0.17 0.11 0.10 -0.55 8.41 8.25 2wc0D1 HIS 5 HA 0.00 0.13 0.60 -0.75 4.63 4.60 2wc0D1 HIS 5 HB2 -0.01 -0.02 0.14 -0.04 3.26 3.33 2wc0D1 HIS 5 HB3 0.01 0.01 -0.03 -0.04 3.20 3.15 2wc0D1 HIS 5 HD2 0.00 0.01 -0.01 -0.04 6.97 6.93 2wc0D1 HIS 5 HE1 -0.01 0.03 0.00 -0.04 7.75 7.73 2wc0D1 LEU 6 H 0.06 0.23 0.12 -0.55 8.37 8.23 2wc0D1 LEU 6 HA 0.09 0.08 0.54 -0.75 4.35 4.30 2wc0D1 LEU 6 HB2 0.05 0.03 0.14 -0.04 1.64 1.82 2wc0D1 LEU 6 HB3 0.07 -0.06 -0.10 -0.04 1.64 1.50 2wc0D1 LEU 6 HG 0.04 0.12 -0.18 -0.04 1.64 1.57 2wc0D1 LEU 6 HD13 0.07 0.01 -0.06 -0.04 0.93 0.91 2wc0D1 LEU 6 HD23 0.05 0.03 -0.21 -0.04 0.89 0.72 2wc0D1 CYS 7 H 0.17 0.24 0.08 -0.55 8.50 8.44 2wc0D1 CYS 7 HA 0.06 0.22 0.77 -0.75 4.58 4.88 2wc0D1 CYS 7 HB2 0.15 0.02 0.12 -0.04 2.97 3.22 2wc0D1 CYS 7 HB3 0.06 0.03 -0.02 -0.04 2.97 3.00 2wc0D1 GLY 8 H 0.02 0.29 0.20 -0.55 8.43 8.40 2wc0D1 GLY 8 HA2 -0.02 0.12 0.37 -0.51 4.01 3.98 2wc0D1 GLY 8 HA3 -0.04 0.07 0.37 -0.51 4.01 3.90 2wc0D1 SER 9 H -0.12 0.20 0.26 -0.55 8.46 8.25 2wc0D1 SER 9 HA -0.09 0.06 0.62 -0.75 4.49 4.33 2wc0D1 SER 9 HB2 -0.11 0.03 0.16 -0.04 3.95 3.99 2wc0D1 SER 9 HB3 -0.11 0.02 0.16 -0.04 3.93 3.96 2wc0D1 HIS 10 H -0.16 0.50 -0.24 -0.55 8.41 7.96 2wc0D1 HIS 10 HA 0.00 0.13 0.77 -0.75 4.63 4.77 2wc0D1 HIS 10 HB2 0.02 -0.18 0.07 -0.04 3.26 3.13 2wc0D1 HIS 10 HB3 0.02 0.04 0.05 -0.04 3.20 3.26 2wc0D1 HIS 10 HD2 0.01 0.02 0.11 -0.04 6.97 7.06 2wc0D1 HIS 10 HE1 0.00 0.02 -0.01 -0.04 7.75 7.72 2wc0D1 LEU 11 H 0.06 0.14 -0.59 -0.55 8.37 7.43 2wc0D1 LEU 11 HA 0.06 0.10 0.53 -0.75 4.35 4.29 2wc0D1 LEU 11 HB2 0.05 0.07 -0.13 -0.04 1.64 1.59 2wc0D1 LEU 11 HB3 0.02 0.08 0.00 -0.04 1.64 1.70 2wc0D1 LEU 11 HG 0.02 0.02 -0.18 -0.04 1.64 1.46 2wc0D1 LEU 11 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.92 2wc0D1 LEU 11 HD23 0.03 0.01 0.01 -0.04 0.89 0.90 2wc0D1 VAL 12 H -0.02 0.30 -0.09 -0.55 8.24 7.88 2wc0D1 VAL 12 HA -0.07 0.08 0.36 -0.75 4.13 3.74 2wc0D1 VAL 12 HB -0.11 0.02 0.08 -0.04 2.12 2.06 2wc0D1 VAL 12 HG13 -0.23 0.01 -0.03 -0.04 0.97 0.67 2wc0D1 VAL 12 HG23 -0.06 0.04 0.04 -0.04 0.95 0.92 2wc0D1 GLU 13 H -0.03 0.33 -0.26 -0.55 8.60 8.10 2wc0D1 GLU 13 HA -0.01 0.07 0.47 -0.75 4.29 4.06 2wc0D1 GLU 13 HB2 0.04 0.15 0.21 -0.04 2.09 2.45 2wc0D1 GLU 13 HB3 0.06 -0.01 -0.00 -0.04 1.99 2.00 2wc0D1 GLU 13 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 2wc0D1 GLU 13 HG3 -0.00 -0.01 0.03 -0.04 2.34 2.32 2wc0D1 ALA 14 H 0.08 0.49 -0.01 -0.55 8.40 8.42 2wc0D1 ALA 14 HA 0.09 0.06 1.06 -0.75 4.34 4.79 2wc0D1 ALA 14 HB3 0.07 0.02 0.11 -0.04 1.41 1.56 2wc0D1 LEU 15 H 0.09 0.25 -0.65 -0.55 8.37 7.51 2wc0D1 LEU 15 HA 0.09 0.01 0.37 -0.75 4.35 4.07 2wc0D1 LEU 15 HB2 0.06 0.61 0.11 -0.04 1.64 2.38 2wc0D1 LEU 15 HB3 0.10 0.05 -0.08 -0.04 1.64 1.67 2wc0D1 LEU 15 HG 0.05 -0.06 -0.04 -0.04 1.64 1.56 2wc0D1 LEU 15 HD13 0.04 -0.02 -0.12 -0.04 0.93 0.78 2wc0D1 LEU 15 HD23 0.06 -0.01 0.01 -0.04 0.89 0.91 2wc0D1 TYR 16 H 0.22 0.29 0.02 -0.55 8.29 8.27 2wc0D1 TYR 16 HA 0.01 0.15 0.80 -0.75 4.56 4.77 2wc0D1 TYR 16 HB2 0.02 0.13 0.28 -0.04 3.06 3.45 2wc0D1 TYR 16 HB3 0.01 -0.04 -0.00 -0.04 2.98 2.91 2wc0D1 TYR 16 HD2 0.01 -0.01 -0.01 -0.04 7.15 7.10 2wc0D1 TYR 16 HE2 0.01 -0.03 0.01 -0.04 6.85 6.79 2wc0D1 LEU 17 H 0.14 0.31 -0.13 -0.55 8.37 8.14 2wc0D1 LEU 17 HA 0.05 0.05 0.39 -0.75 4.35 4.09 2wc0D1 LEU 17 HB2 0.07 -0.04 0.06 -0.04 1.64 1.68 2wc0D1 LEU 17 HB3 0.08 0.13 0.05 -0.04 1.64 1.85 2wc0D1 LEU 17 HG 0.06 0.05 -0.18 -0.04 1.64 1.53 2wc0D1 LEU 17 HD13 0.03 -0.01 0.04 -0.04 0.93 0.95 2wc0D1 LEU 17 HD23 0.05 -0.02 -0.00 -0.04 0.89 0.88 2wc0D1 VAL 18 H 0.07 0.08 -0.48 -0.55 8.24 7.35 2wc0D1 VAL 18 HA 0.02 0.13 0.66 -0.75 4.13 4.19 2wc0D1 VAL 18 HB 0.02 0.03 0.05 -0.04 2.12 2.18 2wc0D1 VAL 18 HG13 -0.03 -0.02 0.08 -0.04 0.97 0.97 2wc0D1 VAL 18 HG23 0.07 0.03 0.04 -0.04 0.95 1.05 2wc0D1 CYS 19 H -0.00 0.36 -0.54 -0.55 8.50 7.77 2wc0D1 CYS 19 HA -0.03 0.04 0.72 -0.75 4.58 4.55 2wc0D1 CYS 19 HB2 -0.02 0.10 0.20 -0.04 2.97 3.21 2wc0D1 CYS 19 HB3 -0.03 -0.06 0.03 -0.04 2.97 2.88 2wc0D1 GLY 20 H -0.05 0.15 -0.01 -0.55 8.43 7.97 2wc0D1 GLY 20 HA2 -0.12 0.15 0.34 -0.51 4.01 3.87 2wc0D1 GLY 20 HA3 -0.06 0.02 0.18 -0.51 4.01 3.64