============================================================================= 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 -2.486 2.184 -3.051 -99.200 -91.000 HIS 11 0.900 -1.672 5.656 7.198 -99.200 -91.000 HIS 23 0.900 8.564 -5.454 5.797 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wqcA12 ASP 1 HA 0.04 -0.01 0.21 -0.75 4.63 4.12 1wqcA12 ASP 1 HB2 0.07 0.05 0.09 -0.04 2.71 2.87 1wqcA12 ASP 1 HB3 0.10 -0.18 0.07 -0.04 2.70 2.66 1wqcA12 PRO 2 HA 0.03 0.11 0.42 -0.51 4.44 4.49 1wqcA12 PRO 2 HB2 0.02 0.05 -0.03 -0.04 2.28 2.27 1wqcA12 PRO 2 HB3 0.02 0.07 0.08 -0.04 2.02 2.15 1wqcA12 PRO 2 HG2 0.03 -0.03 0.10 -0.04 2.03 2.09 1wqcA12 PRO 2 HG3 0.02 0.09 0.07 -0.04 2.03 2.17 1wqcA12 PRO 2 HD2 0.03 0.07 0.19 -0.04 3.68 3.93 1wqcA12 PRO 2 HD3 0.02 0.22 0.15 -0.04 3.65 4.00 1wqcA12 CYS 3 H 0.05 0.17 -0.09 -0.55 8.50 8.08 1wqcA12 CYS 3 HA 0.05 0.10 0.31 -0.75 4.58 4.29 1wqcA12 CYS 3 HB2 0.04 0.05 0.09 -0.04 2.97 3.11 1wqcA12 CYS 3 HB3 0.07 -0.10 0.06 -0.04 2.97 2.96 1wqcA12 TYR 4 H 0.17 0.12 -0.24 -0.55 8.29 7.79 1wqcA12 TYR 4 HA 0.01 0.02 0.28 -0.75 4.56 4.11 1wqcA12 TYR 4 HB2 0.01 -0.00 0.06 -0.04 3.06 3.08 1wqcA12 TYR 4 HB3 0.01 0.11 0.06 -0.04 2.98 3.11 1wqcA12 TYR 4 HD2 0.00 -0.01 -0.05 -0.04 7.15 7.05 1wqcA12 TYR 4 HE2 0.00 -0.04 -0.13 -0.04 6.85 6.64 1wqcA12 GLU 5 H 0.09 0.38 -0.19 -0.55 8.60 8.33 1wqcA12 GLU 5 HA -0.13 -0.01 0.30 -0.75 4.29 3.70 1wqcA12 GLU 5 HB2 0.02 0.17 0.15 -0.04 2.09 2.40 1wqcA12 GLU 5 HB3 0.00 0.07 0.08 -0.04 1.99 2.10 1wqcA12 GLU 5 HG2 -0.03 -0.01 -0.04 -0.04 2.34 2.22 1wqcA12 GLU 5 HG3 -0.02 -0.03 0.03 -0.04 2.34 2.28 1wqcA12 VAL 6 H 0.01 0.67 -0.37 -0.55 8.24 8.00 1wqcA12 VAL 6 HA -0.01 -0.03 0.41 -0.75 4.13 3.74 1wqcA12 VAL 6 HB 0.03 0.19 0.17 -0.04 2.12 2.46 1wqcA12 VAL 6 HG13 0.02 -0.03 -0.05 -0.04 0.97 0.87 1wqcA12 VAL 6 HG23 0.02 -0.07 -0.05 -0.04 0.95 0.81 1wqcA12 CYS 7 H -0.00 0.51 -0.06 -0.55 8.50 8.40 1wqcA12 CYS 7 HA 0.08 0.01 0.31 -0.75 4.58 4.23 1wqcA12 CYS 7 HB2 0.06 0.05 0.06 -0.04 2.97 3.10 1wqcA12 CYS 7 HB3 -0.05 -0.00 0.07 -0.04 2.97 2.95 1wqcA12 LEU 8 H -0.31 0.71 -0.01 -0.55 8.37 8.22 1wqcA12 LEU 8 HA -0.17 -0.06 0.23 -0.75 4.35 3.59 1wqcA12 LEU 8 HB2 -0.35 0.01 0.01 -0.04 1.64 1.27 1wqcA12 LEU 8 HB3 -0.19 0.00 -0.04 -0.04 1.64 1.38 1wqcA12 LEU 8 HG -1.27 -0.04 -0.03 -0.04 1.64 0.26 1wqcA12 LEU 8 HD13 -0.22 -0.03 -0.04 -0.04 0.93 0.60 1wqcA12 LEU 8 HD23 -0.14 -0.02 0.03 -0.04 0.89 0.72 1wqcA12 GLN 9 H -0.07 0.33 -0.78 -0.55 8.47 7.40 1wqcA12 GLN 9 HA -0.04 0.01 0.59 -0.75 4.36 4.16 1wqcA12 GLN 9 HB2 -0.03 0.16 0.29 -0.04 2.15 2.54 1wqcA12 GLN 9 HB3 -0.03 -0.09 0.08 -0.04 2.02 1.94 1wqcA12 GLN 9 HG2 -0.05 -0.00 0.01 -0.04 2.40 2.32 1wqcA12 GLN 9 HG3 -0.03 -0.08 -0.03 -0.04 2.39 2.22 1wqcA12 GLN 9 HE21 -0.03 0.04 -0.02 -0.04 6.97 6.92 1wqcA12 GLN 9 HE22 -0.02 -0.06 0.00 -0.04 7.69 7.57 1wqcA12 GLN 10 H -0.01 0.54 0.23 -0.55 8.47 8.69 1wqcA12 GLN 10 HA -0.09 0.01 0.49 -0.75 4.36 4.02 1wqcA12 GLN 10 HB2 0.04 0.01 0.10 -0.04 2.15 2.26 1wqcA12 GLN 10 HB3 -0.08 -0.08 0.21 -0.04 2.02 2.04 1wqcA12 GLN 10 HG2 -0.03 -0.03 0.06 -0.04 2.40 2.35 1wqcA12 GLN 10 HG3 -0.01 0.11 0.16 -0.04 2.39 2.62 1wqcA12 GLN 10 HE21 0.01 0.02 0.04 -0.04 6.97 7.00 1wqcA12 GLN 10 HE22 0.01 -0.04 0.01 -0.04 7.69 7.63 1wqcA12 HIS 11 H 0.00 0.42 -1.06 -0.55 8.41 7.22 1wqcA12 HIS 11 HA -0.02 -0.01 0.39 -0.75 4.63 4.25 1wqcA12 HIS 11 HB2 -0.02 0.04 -0.21 -0.04 3.26 3.03 1wqcA12 HIS 11 HB3 -0.01 -0.34 0.02 -0.04 3.20 2.83 1wqcA12 HIS 11 HD2 0.00 -0.10 0.07 -0.04 6.97 6.89 1wqcA12 HIS 11 HE1 0.01 -0.05 0.01 -0.04 7.75 7.67 1wqcA12 GLY 12 H 0.17 0.05 -0.02 -0.55 8.43 8.09 1wqcA12 GLY 12 HA2 0.00 0.26 0.71 -0.51 4.01 4.48 1wqcA12 GLY 12 HA3 0.03 0.01 0.35 -0.51 4.01 3.90 1wqcA12 ASN 13 H 0.04 0.17 -0.13 -0.55 8.53 8.07 1wqcA12 ASN 13 HA 0.06 0.19 0.81 -0.75 4.76 5.07 1wqcA12 ASN 13 HB2 0.03 0.09 -0.00 -0.04 2.88 2.97 1wqcA12 ASN 13 HB3 0.06 -0.37 0.06 -0.04 2.79 2.50 1wqcA12 ASN 13 HD21 -0.07 -0.02 -0.09 -0.04 7.03 6.80 1wqcA12 ASN 13 HD22 -0.10 0.09 -0.06 -0.04 7.74 7.64 1wqcA12 VAL 14 H 0.09 -0.04 0.08 -0.55 8.24 7.82 1wqcA12 VAL 14 HA 0.32 0.27 0.76 -0.75 4.13 4.73 1wqcA12 VAL 14 HB 0.05 -0.15 0.19 -0.04 2.12 2.17 1wqcA12 VAL 14 HG13 -0.02 0.03 -0.01 -0.04 0.97 0.92 1wqcA12 VAL 14 HG23 0.16 0.10 -0.21 -0.04 0.95 0.96 1wqcA12 LYS 15 H -0.00 0.23 0.18 -0.55 8.42 8.27 1wqcA12 LYS 15 HA -0.07 0.14 0.48 -0.75 4.32 4.11 1wqcA12 LYS 15 HB2 -0.02 -0.02 0.15 -0.04 1.87 1.94 1wqcA12 LYS 15 HB3 -0.03 0.08 0.04 -0.04 1.79 1.84 1wqcA12 LYS 15 HG2 -0.03 0.07 0.04 -0.04 1.46 1.51 1wqcA12 LYS 15 HG3 -0.05 0.01 0.04 -0.04 1.46 1.42 1wqcA12 LYS 15 HD2 -0.01 -0.11 0.11 -0.04 1.69 1.63 1wqcA12 LYS 15 HD3 -0.01 0.04 0.06 -0.04 1.68 1.73 1wqcA12 LYS 15 HE2 -0.01 0.04 0.02 -0.04 2.99 3.00 1wqcA12 LYS 15 HE3 -0.02 0.03 0.02 -0.04 2.99 2.98 1wqcA12 GLU 16 H -0.00 -0.01 -0.09 -0.55 8.60 7.96 1wqcA12 GLU 16 HA -0.03 0.17 0.39 -0.75 4.29 4.07 1wqcA12 GLU 16 HB2 -0.02 0.13 -0.06 -0.04 2.09 2.10 1wqcA12 GLU 16 HB3 -0.02 0.09 0.08 -0.04 1.99 2.10 1wqcA12 GLU 16 HG2 0.02 -0.43 0.10 -0.04 2.34 1.99 1wqcA12 GLU 16 HG3 -0.00 0.16 0.04 -0.04 2.34 2.49 1wqcA12 CYS 17 H 0.04 -0.07 -0.25 -0.55 8.50 7.67 1wqcA12 CYS 17 HA 0.01 0.18 0.36 -0.75 4.58 4.38 1wqcA12 CYS 17 HB2 0.09 -0.16 -0.05 -0.04 2.97 2.81 1wqcA12 CYS 17 HB3 0.22 0.08 -0.17 -0.04 2.97 3.06 1wqcA12 GLU 18 H -0.00 0.53 -0.16 -0.55 8.60 8.41 1wqcA12 GLU 18 HA -0.04 -0.00 0.35 -0.75 4.29 3.84 1wqcA12 GLU 18 HB2 -0.14 0.01 0.22 -0.04 2.09 2.14 1wqcA12 GLU 18 HB3 -0.14 -0.00 -0.02 -0.04 1.99 1.78 1wqcA12 GLU 18 HG2 -0.57 -0.09 0.03 -0.04 2.34 1.67 1wqcA12 GLU 18 HG3 -0.66 0.04 -0.02 -0.04 2.34 1.66 1wqcA12 GLU 19 H -0.04 0.55 -0.14 -0.55 8.60 8.43 1wqcA12 GLU 19 HA -0.02 0.04 0.49 -0.75 4.29 4.04 1wqcA12 GLU 19 HB2 -0.04 0.19 0.17 -0.04 2.09 2.37 1wqcA12 GLU 19 HB3 -0.04 -0.03 0.03 -0.04 1.99 1.91 1wqcA12 GLU 19 HG2 -0.04 -0.05 0.03 -0.04 2.34 2.24 1wqcA12 GLU 19 HG3 -0.04 -0.01 0.09 -0.04 2.34 2.34 1wqcA12 ALA 20 H -0.01 0.31 -0.38 -0.55 8.40 7.77 1wqcA12 ALA 20 HA 0.03 0.06 0.59 -0.75 4.34 4.27 1wqcA12 ALA 20 HB3 0.01 -0.04 0.14 -0.04 1.41 1.48 1wqcA12 CYS 21 H 0.02 0.27 -0.58 -0.55 8.50 7.66 1wqcA12 CYS 21 HA 0.04 0.02 0.37 -0.75 4.58 4.26 1wqcA12 CYS 21 HB2 0.04 0.03 0.08 -0.04 2.97 3.08 1wqcA12 CYS 21 HB3 0.02 0.09 0.11 -0.04 2.97 3.15 1wqcA12 LYS 22 H 0.03 0.21 -0.23 -0.55 8.42 7.89 1wqcA12 LYS 22 HA 0.02 0.08 0.55 -0.75 4.32 4.23 1wqcA12 LYS 22 HB2 0.03 -0.01 0.03 -0.04 1.87 1.87 1wqcA12 LYS 22 HB3 0.02 -0.05 0.07 -0.04 1.79 1.78 1wqcA12 LYS 22 HG2 0.01 -0.02 0.09 -0.04 1.46 1.51 1wqcA12 LYS 22 HG3 0.04 0.25 0.08 -0.04 1.46 1.78 1wqcA12 LYS 22 HD2 0.01 0.00 0.04 -0.04 1.69 1.70 1wqcA12 LYS 22 HD3 0.02 -0.03 0.01 -0.04 1.68 1.63 1wqcA12 LYS 22 HE2 -0.00 0.02 0.03 -0.04 2.99 2.99 1wqcA12 LYS 22 HE3 -0.00 -0.04 0.01 -0.04 2.99 2.92 1wqcA12 HIS 23 H 0.12 0.09 -0.53 -0.55 8.41 7.54 1wqcA12 HIS 23 HA -0.00 0.15 0.88 -0.75 4.63 4.91 1wqcA12 HIS 23 HB2 -0.01 -0.05 -0.00 -0.04 3.26 3.17 1wqcA12 HIS 23 HB3 -0.01 -0.00 0.17 -0.04 3.20 3.32 1wqcA12 HIS 23 HD2 -0.00 -0.05 -0.01 -0.04 6.97 6.86 1wqcA12 HIS 23 HE1 -0.00 -0.13 -0.01 -0.04 7.75 7.56 1wqcA12 PRO 24 HA -0.00 0.17 0.54 -0.51 4.44 4.64 1wqcA12 PRO 24 HB2 -0.05 -0.09 0.14 -0.04 2.28 2.24 1wqcA12 PRO 24 HB3 -0.03 0.06 0.02 -0.04 2.02 2.03 1wqcA12 PRO 24 HG2 -0.13 0.04 -0.14 -0.04 2.03 1.76 1wqcA12 PRO 24 HG3 -0.06 0.03 -0.00 -0.04 2.03 1.95 1wqcA12 PRO 24 HD2 -0.31 0.02 0.09 -0.04 3.68 3.44 1wqcA12 PRO 24 HD3 -0.08 0.34 0.10 -0.04 3.65 3.97 1wqcA12 VAL 25 H -0.03 0.12 0.12 -0.55 8.24 7.90 1wqcA12 VAL 25 HA -0.01 0.08 0.65 -0.75 4.13 4.09 1wqcA12 VAL 25 HB -0.01 0.01 0.13 -0.04 2.12 2.20 1wqcA12 VAL 25 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.85 1wqcA12 VAL 25 HG23 0.01 0.01 0.02 -0.04 0.95 0.95 1wqcA12 GLU 26 H -0.03 0.14 0.08 -0.55 8.60 8.24 1wqcA12 GLU 26 HA -0.03 0.14 0.37 -0.75 4.29 4.02 1wqcA12 GLU 26 HB2 -0.05 -0.02 0.03 -0.04 2.09 2.02 1wqcA12 GLU 26 HB3 -0.09 0.12 -0.31 -0.04 1.99 1.67 1wqcA12 GLU 26 HG2 -0.05 -0.03 0.01 -0.04 2.34 2.23 1wqcA12 GLU 26 HG3 -0.08 -0.01 -0.05 -0.04 2.34 2.16