============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 4 0.840 -2.694 1.942 -3.662 -99.200 -91.000 HIS 11 0.900 -2.255 5.814 6.096 -99.200 -91.000 HIS 23 0.900 5.264 -6.011 6.905 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wqcA14 ASP 1 HA 0.02 -0.00 0.22 -0.75 4.63 4.12 1wqcA14 ASP 1 HB2 0.05 -0.15 0.04 -0.04 2.71 2.61 1wqcA14 ASP 1 HB3 -0.00 0.06 0.07 -0.04 2.70 2.79 1wqcA14 PRO 2 HA 0.03 0.12 0.43 -0.51 4.44 4.51 1wqcA14 PRO 2 HB2 0.02 0.05 -0.02 -0.04 2.28 2.29 1wqcA14 PRO 2 HB3 0.02 0.07 0.10 -0.04 2.02 2.16 1wqcA14 PRO 2 HG2 0.02 -0.04 0.13 -0.04 2.03 2.10 1wqcA14 PRO 2 HG3 0.02 0.09 0.09 -0.04 2.03 2.18 1wqcA14 PRO 2 HD2 0.02 0.07 0.20 -0.04 3.68 3.94 1wqcA14 PRO 2 HD3 0.02 0.22 0.15 -0.04 3.65 4.00 1wqcA14 CYS 3 H 0.04 0.18 -0.05 -0.55 8.50 8.12 1wqcA14 CYS 3 HA 0.03 0.10 0.34 -0.75 4.58 4.29 1wqcA14 CYS 3 HB2 0.04 0.06 0.11 -0.04 2.97 3.13 1wqcA14 CYS 3 HB3 0.08 -0.08 0.06 -0.04 2.97 2.99 1wqcA14 TYR 4 H 0.17 0.11 -0.25 -0.55 8.29 7.77 1wqcA14 TYR 4 HA 0.01 0.02 0.32 -0.75 4.56 4.16 1wqcA14 TYR 4 HB2 0.01 -0.01 0.07 -0.04 3.06 3.08 1wqcA14 TYR 4 HB3 0.01 0.12 0.06 -0.04 2.98 3.12 1wqcA14 TYR 4 HD2 0.01 0.01 -0.08 -0.04 7.15 7.05 1wqcA14 TYR 4 HE2 0.01 -0.01 0.04 -0.04 6.85 6.84 1wqcA14 GLU 5 H 0.14 0.41 -0.16 -0.55 8.60 8.45 1wqcA14 GLU 5 HA 0.03 -0.01 0.37 -0.75 4.29 3.93 1wqcA14 GLU 5 HB2 0.04 0.08 0.20 -0.04 2.09 2.36 1wqcA14 GLU 5 HB3 0.02 -0.04 0.02 -0.04 1.99 1.95 1wqcA14 GLU 5 HG2 0.09 -0.09 0.06 -0.04 2.34 2.37 1wqcA14 GLU 5 HG3 0.07 0.27 0.06 -0.04 2.34 2.70 1wqcA14 VAL 6 H 0.01 0.65 -0.35 -0.55 8.24 7.99 1wqcA14 VAL 6 HA -0.04 -0.00 0.43 -0.75 4.13 3.76 1wqcA14 VAL 6 HB -0.01 0.17 0.19 -0.04 2.12 2.43 1wqcA14 VAL 6 HG13 -0.04 -0.03 -0.08 -0.04 0.97 0.79 1wqcA14 VAL 6 HG23 -0.00 -0.07 -0.06 -0.04 0.95 0.78 1wqcA14 CYS 7 H -0.06 0.53 -0.00 -0.55 8.50 8.42 1wqcA14 CYS 7 HA -0.03 0.00 0.41 -0.75 4.58 4.20 1wqcA14 CYS 7 HB2 -0.06 0.08 0.12 -0.04 2.97 3.07 1wqcA14 CYS 7 HB3 -0.20 0.02 0.04 -0.04 2.97 2.79 1wqcA14 LEU 8 H -0.19 0.76 0.01 -0.55 8.37 8.41 1wqcA14 LEU 8 HA -0.11 0.05 0.56 -0.75 4.35 4.09 1wqcA14 LEU 8 HB2 -0.09 0.05 0.17 -0.04 1.64 1.74 1wqcA14 LEU 8 HB3 -0.05 -0.03 -0.00 -0.04 1.64 1.52 1wqcA14 LEU 8 HG -0.56 -0.00 0.02 -0.04 1.64 1.05 1wqcA14 LEU 8 HD13 0.15 -0.03 -0.03 -0.04 0.93 0.98 1wqcA14 LEU 8 HD23 -0.08 -0.04 0.12 -0.04 0.89 0.84 1wqcA14 GLN 9 H -0.08 0.50 -0.23 -0.55 8.47 8.12 1wqcA14 GLN 9 HA -0.05 0.00 0.49 -0.75 4.36 4.05 1wqcA14 GLN 9 HB2 -0.05 -0.08 0.05 -0.04 2.15 2.03 1wqcA14 GLN 9 HB3 -0.04 -0.03 0.12 -0.04 2.02 2.03 1wqcA14 GLN 9 HG2 -0.07 0.15 0.33 -0.04 2.40 2.78 1wqcA14 GLN 9 HG3 -0.11 0.05 0.11 -0.04 2.39 2.41 1wqcA14 GLN 9 HE21 -0.05 0.00 0.10 -0.04 6.97 6.98 1wqcA14 GLN 9 HE22 -0.03 -0.07 0.00 -0.04 7.69 7.55 1wqcA14 GLN 10 H -0.20 0.49 -0.06 -0.55 8.47 8.15 1wqcA14 GLN 10 HA -0.23 -0.01 0.51 -0.75 4.36 3.87 1wqcA14 GLN 10 HB2 -0.81 0.05 0.14 -0.04 2.15 1.49 1wqcA14 GLN 10 HB3 -0.67 -0.11 0.06 -0.04 2.02 1.26 1wqcA14 GLN 10 HG2 -0.17 -0.07 0.04 -0.04 2.40 2.16 1wqcA14 GLN 10 HG3 -0.18 0.25 0.12 -0.04 2.39 2.54 1wqcA14 GLN 10 HE21 -0.08 -0.01 -0.00 -0.04 6.97 6.84 1wqcA14 GLN 10 HE22 -0.05 -0.04 -0.02 -0.04 7.69 7.53 1wqcA14 HIS 11 H -0.18 0.70 -0.20 -0.55 8.41 8.18 1wqcA14 HIS 11 HA -0.04 0.03 0.30 -0.75 4.63 4.17 1wqcA14 HIS 11 HB2 -0.04 -0.15 0.03 -0.04 3.26 3.06 1wqcA14 HIS 11 HB3 -0.03 0.12 0.19 -0.04 3.20 3.44 1wqcA14 HIS 11 HD2 -0.09 0.02 -0.25 -0.04 6.97 6.61 1wqcA14 HIS 11 HE1 -0.04 -0.02 -0.08 -0.04 7.75 7.57 1wqcA14 GLY 12 H 0.08 0.12 0.09 -0.55 8.43 8.16 1wqcA14 GLY 12 HA2 -0.01 0.20 0.84 -0.51 4.01 4.53 1wqcA14 GLY 12 HA3 0.00 -0.01 0.37 -0.51 4.01 3.85 1wqcA14 ASN 13 H -0.10 0.36 0.08 -0.55 8.53 8.32 1wqcA14 ASN 13 HA -0.05 0.13 0.81 -0.75 4.76 4.89 1wqcA14 ASN 13 HB2 -0.10 0.11 -0.13 -0.04 2.88 2.71 1wqcA14 ASN 13 HB3 -0.08 -0.31 -0.00 -0.04 2.79 2.36 1wqcA14 ASN 13 HD21 -0.15 -0.06 -0.11 -0.04 7.03 6.66 1wqcA14 ASN 13 HD22 -0.33 0.08 -0.11 -0.04 7.74 7.33 1wqcA14 VAL 14 H 0.01 -0.02 0.06 -0.55 8.24 7.74 1wqcA14 VAL 14 HA 0.39 0.27 0.77 -0.75 4.13 4.81 1wqcA14 VAL 14 HB 0.08 -0.13 0.16 -0.04 2.12 2.19 1wqcA14 VAL 14 HG13 0.12 0.03 -0.00 -0.04 0.97 1.07 1wqcA14 VAL 14 HG23 0.13 0.06 -0.22 -0.04 0.95 0.88 1wqcA14 LYS 15 H 0.06 0.23 0.17 -0.55 8.42 8.33 1wqcA14 LYS 15 HA 0.06 0.13 0.44 -0.75 4.32 4.19 1wqcA14 LYS 15 HB2 0.03 -0.01 0.14 -0.04 1.87 1.98 1wqcA14 LYS 15 HB3 0.02 0.08 0.03 -0.04 1.79 1.88 1wqcA14 LYS 15 HG2 0.02 0.07 0.04 -0.04 1.46 1.55 1wqcA14 LYS 15 HG3 0.03 0.02 0.05 -0.04 1.46 1.51 1wqcA14 LYS 15 HD2 0.04 -0.12 0.11 -0.04 1.69 1.67 1wqcA14 LYS 15 HD3 0.02 0.05 0.05 -0.04 1.68 1.76 1wqcA14 LYS 15 HE2 0.01 0.04 0.01 -0.04 2.99 3.01 1wqcA14 LYS 15 HE3 0.03 -0.01 0.01 -0.04 2.99 2.98 1wqcA14 GLU 16 H 0.02 -0.01 -0.15 -0.55 8.60 7.92 1wqcA14 GLU 16 HA 0.01 0.16 0.38 -0.75 4.29 4.07 1wqcA14 GLU 16 HB2 -0.03 -0.16 0.12 -0.04 2.09 1.99 1wqcA14 GLU 16 HB3 -0.04 0.13 -0.06 -0.04 1.99 1.97 1wqcA14 GLU 16 HG2 -0.01 0.04 0.02 -0.04 2.34 2.35 1wqcA14 GLU 16 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 1wqcA14 CYS 17 H -0.00 -0.03 -0.19 -0.55 8.50 7.73 1wqcA14 CYS 17 HA -0.01 0.15 0.34 -0.75 4.58 4.30 1wqcA14 CYS 17 HB2 -0.05 -0.11 -0.04 -0.04 2.97 2.73 1wqcA14 CYS 17 HB3 -0.00 0.07 -0.17 -0.04 2.97 2.83 1wqcA14 GLU 18 H 0.13 0.53 -0.20 -0.55 8.60 8.52 1wqcA14 GLU 18 HA 0.15 0.01 0.35 -0.75 4.29 4.04 1wqcA14 GLU 18 HB2 0.10 -0.01 0.20 -0.04 2.09 2.34 1wqcA14 GLU 18 HB3 0.04 0.00 -0.04 -0.04 1.99 1.96 1wqcA14 GLU 18 HG2 0.31 -0.07 0.02 -0.04 2.34 2.55 1wqcA14 GLU 18 HG3 0.20 -0.05 -0.10 -0.04 2.34 2.34 1wqcA14 GLU 19 H 0.05 0.54 -0.09 -0.55 8.60 8.54 1wqcA14 GLU 19 HA 0.03 0.06 0.47 -0.75 4.29 4.09 1wqcA14 GLU 19 HB2 0.03 -0.03 0.07 -0.04 2.09 2.11 1wqcA14 GLU 19 HB3 0.03 -0.05 0.14 -0.04 1.99 2.06 1wqcA14 GLU 19 HG2 0.02 -0.10 0.01 -0.04 2.34 2.24 1wqcA14 GLU 19 HG3 0.03 0.13 0.18 -0.04 2.34 2.63 1wqcA14 ALA 20 H 0.02 0.36 -0.35 -0.55 8.40 7.89 1wqcA14 ALA 20 HA 0.06 0.05 0.57 -0.75 4.34 4.26 1wqcA14 ALA 20 HB3 -0.05 -0.03 0.09 -0.04 1.41 1.38 1wqcA14 CYS 21 H 0.03 0.31 -0.53 -0.55 8.50 7.75 1wqcA14 CYS 21 HA -0.02 0.00 0.42 -0.75 4.58 4.23 1wqcA14 CYS 21 HB2 0.05 0.08 0.11 -0.04 2.97 3.18 1wqcA14 CYS 21 HB3 0.04 0.09 0.12 -0.04 2.97 3.18 1wqcA14 LYS 22 H 0.05 0.22 -0.28 -0.55 8.42 7.85 1wqcA14 LYS 22 HA 0.08 0.19 0.80 -0.75 4.32 4.63 1wqcA14 LYS 22 HB2 0.05 -0.01 0.14 -0.04 1.87 2.00 1wqcA14 LYS 22 HB3 0.04 -0.03 0.04 -0.04 1.79 1.80 1wqcA14 LYS 22 HG2 0.03 -0.05 0.00 -0.04 1.46 1.41 1wqcA14 LYS 22 HG3 0.04 -0.04 0.00 -0.04 1.46 1.42 1wqcA14 LYS 22 HD2 0.05 0.24 -0.06 -0.04 1.69 1.88 1wqcA14 LYS 22 HD3 0.04 -0.04 -0.09 -0.04 1.68 1.55 1wqcA14 LYS 22 HE2 0.03 0.02 0.02 -0.04 2.99 3.02 1wqcA14 LYS 22 HE3 0.03 -0.03 0.06 -0.04 2.99 3.01 1wqcA14 HIS 23 H 0.16 0.17 -0.62 -0.55 8.41 7.58 1wqcA14 HIS 23 HA 0.01 0.07 0.31 -0.75 4.63 4.27 1wqcA14 HIS 23 HB2 0.01 -0.03 0.04 -0.04 3.26 3.24 1wqcA14 HIS 23 HB3 0.01 0.01 0.17 -0.04 3.20 3.35 1wqcA14 HIS 23 HD2 0.01 -0.01 -0.14 -0.04 6.97 6.78 1wqcA14 HIS 23 HE1 0.01 -0.05 -0.07 -0.04 7.75 7.60 1wqcA14 PRO 24 HA -0.10 0.14 0.57 -0.51 4.44 4.55 1wqcA14 PRO 24 HB2 -0.06 0.01 0.07 -0.04 2.28 2.25 1wqcA14 PRO 24 HB3 -0.04 0.05 0.09 -0.04 2.02 2.08 1wqcA14 PRO 24 HG2 -0.06 -0.02 0.12 -0.04 2.03 2.04 1wqcA14 PRO 24 HG3 -0.02 0.03 0.08 -0.04 2.03 2.08 1wqcA14 PRO 24 HD2 -0.01 0.05 0.11 -0.04 3.68 3.78 1wqcA14 PRO 24 HD3 0.03 0.14 0.17 -0.04 3.65 3.95 1wqcA14 VAL 25 H -0.26 0.32 0.10 -0.55 8.24 7.85 1wqcA14 VAL 25 HA -0.38 -0.03 0.28 -0.75 4.13 3.25 1wqcA14 VAL 25 HB -0.07 -0.01 0.12 -0.04 2.12 2.12 1wqcA14 VAL 25 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.81 1wqcA14 VAL 25 HG23 -0.04 0.04 0.05 -0.04 0.95 0.95 1wqcA14 GLU 26 H -0.11 0.10 0.12 -0.55 8.60 8.17 1wqcA14 GLU 26 HA -0.04 0.00 0.22 -0.75 4.29 3.72 1wqcA14 GLU 26 HB2 -0.04 0.03 -0.49 -0.04 2.09 1.55 1wqcA14 GLU 26 HB3 -0.03 0.02 0.11 -0.04 1.99 2.05 1wqcA14 GLU 26 HG2 -0.02 -0.02 0.02 -0.04 2.34 2.28 1wqcA14 GLU 26 HG3 -0.01 -0.01 -0.05 -0.04 2.34 2.23