============================================================================= 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 -2.439 1.878 -3.259 -99.200 -91.000 HIS 11 0.900 -1.729 5.713 7.149 -99.200 -91.000 HIS 23 0.900 6.496 -7.119 2.876 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wqcA17 ASP 1 HA 0.03 0.04 0.21 -0.75 4.63 4.15 1wqcA17 ASP 1 HB2 0.04 0.03 0.06 -0.04 2.71 2.80 1wqcA17 ASP 1 HB3 0.06 -0.22 -0.06 -0.04 2.70 2.43 1wqcA17 PRO 2 HA 0.03 0.12 0.42 -0.51 4.44 4.49 1wqcA17 PRO 2 HB2 0.02 0.06 -0.03 -0.04 2.28 2.28 1wqcA17 PRO 2 HB3 0.02 0.06 0.08 -0.04 2.02 2.14 1wqcA17 PRO 2 HG2 0.02 0.00 0.08 -0.04 2.03 2.10 1wqcA17 PRO 2 HG3 0.01 0.08 0.07 -0.04 2.03 2.16 1wqcA17 PRO 2 HD2 0.02 0.09 0.19 -0.04 3.68 3.94 1wqcA17 PRO 2 HD3 0.02 0.18 0.14 -0.04 3.65 3.95 1wqcA17 CYS 3 H 0.04 0.15 -0.13 -0.55 8.50 8.01 1wqcA17 CYS 3 HA 0.04 0.12 0.31 -0.75 4.58 4.30 1wqcA17 CYS 3 HB2 0.03 0.05 0.07 -0.04 2.97 3.09 1wqcA17 CYS 3 HB3 0.07 -0.11 0.07 -0.04 2.97 2.96 1wqcA17 TYR 4 H 0.17 0.14 -0.19 -0.55 8.29 7.86 1wqcA17 TYR 4 HA 0.01 0.02 0.26 -0.75 4.56 4.10 1wqcA17 TYR 4 HB2 0.01 0.01 0.06 -0.04 3.06 3.09 1wqcA17 TYR 4 HB3 0.01 0.12 0.04 -0.04 2.98 3.11 1wqcA17 TYR 4 HD2 0.01 0.01 -0.09 -0.04 7.15 7.04 1wqcA17 TYR 4 HE2 0.01 -0.07 -0.08 -0.04 6.85 6.66 1wqcA17 GLU 5 H 0.10 0.38 -0.24 -0.55 8.60 8.29 1wqcA17 GLU 5 HA -0.10 -0.01 0.31 -0.75 4.29 3.74 1wqcA17 GLU 5 HB2 0.00 -0.04 0.07 -0.04 2.09 2.09 1wqcA17 GLU 5 HB3 0.03 0.27 0.18 -0.04 1.99 2.44 1wqcA17 GLU 5 HG2 0.01 0.21 0.03 -0.04 2.34 2.55 1wqcA17 GLU 5 HG3 -0.01 -0.05 -0.28 -0.04 2.34 1.95 1wqcA17 VAL 6 H 0.01 0.68 -0.37 -0.55 8.24 8.01 1wqcA17 VAL 6 HA -0.01 -0.04 0.43 -0.75 4.13 3.75 1wqcA17 VAL 6 HB 0.03 0.21 0.19 -0.04 2.12 2.50 1wqcA17 VAL 6 HG13 0.02 -0.03 -0.07 -0.04 0.97 0.85 1wqcA17 VAL 6 HG23 0.01 -0.07 -0.02 -0.04 0.95 0.83 1wqcA17 CYS 7 H -0.01 0.50 -0.08 -0.55 8.50 8.37 1wqcA17 CYS 7 HA 0.08 0.04 0.26 -0.75 4.58 4.20 1wqcA17 CYS 7 HB2 0.03 0.06 0.03 -0.04 2.97 3.05 1wqcA17 CYS 7 HB3 -0.11 0.00 -0.02 -0.04 2.97 2.80 1wqcA17 LEU 8 H -0.27 0.80 -0.06 -0.55 8.37 8.30 1wqcA17 LEU 8 HA -0.19 -0.05 0.26 -0.75 4.35 3.62 1wqcA17 LEU 8 HB2 -0.25 0.05 0.09 -0.04 1.64 1.49 1wqcA17 LEU 8 HB3 -0.15 -0.01 -0.04 -0.04 1.64 1.40 1wqcA17 LEU 8 HG -1.09 -0.05 -0.07 -0.04 1.64 0.38 1wqcA17 LEU 8 HD13 -0.16 -0.03 -0.07 -0.04 0.93 0.63 1wqcA17 LEU 8 HD23 -0.17 -0.01 0.02 -0.04 0.89 0.70 1wqcA17 GLN 9 H -0.07 0.44 -0.38 -0.55 8.47 7.92 1wqcA17 GLN 9 HA -0.04 0.07 0.70 -0.75 4.36 4.34 1wqcA17 GLN 9 HB2 -0.03 -0.07 0.05 -0.04 2.15 2.06 1wqcA17 GLN 9 HB3 -0.03 -0.06 0.09 -0.04 2.02 1.98 1wqcA17 GLN 9 HG2 -0.03 0.26 0.33 -0.04 2.40 2.91 1wqcA17 GLN 9 HG3 -0.02 -0.03 0.14 -0.04 2.39 2.44 1wqcA17 GLN 9 HE21 -0.01 0.01 0.06 -0.04 6.97 6.99 1wqcA17 GLN 9 HE22 -0.01 -0.06 -0.03 -0.04 7.69 7.55 1wqcA17 GLN 10 H -0.02 0.68 0.18 -0.55 8.47 8.76 1wqcA17 GLN 10 HA -0.08 -0.01 0.49 -0.75 4.36 4.00 1wqcA17 GLN 10 HB2 0.03 0.04 0.06 -0.04 2.15 2.25 1wqcA17 GLN 10 HB3 -0.05 -0.09 0.20 -0.04 2.02 2.03 1wqcA17 GLN 10 HG2 -0.03 -0.06 0.05 -0.04 2.40 2.32 1wqcA17 GLN 10 HG3 -0.00 0.11 0.16 -0.04 2.39 2.62 1wqcA17 GLN 10 HE21 0.00 -0.00 0.03 -0.04 6.97 6.96 1wqcA17 GLN 10 HE22 0.00 -0.04 0.01 -0.04 7.69 7.62 1wqcA17 HIS 11 H -0.00 0.33 -1.07 -0.55 8.41 7.12 1wqcA17 HIS 11 HA -0.02 -0.03 0.35 -0.75 4.63 4.18 1wqcA17 HIS 11 HB2 -0.03 -0.00 -0.25 -0.04 3.26 2.94 1wqcA17 HIS 11 HB3 -0.02 -0.33 0.04 -0.04 3.20 2.84 1wqcA17 HIS 11 HD2 -0.00 -0.10 0.07 -0.04 6.97 6.89 1wqcA17 HIS 11 HE1 0.00 -0.05 0.01 -0.04 7.75 7.67 1wqcA17 GLY 12 H 0.18 0.05 -0.01 -0.55 8.43 8.11 1wqcA17 GLY 12 HA2 0.00 0.29 0.76 -0.51 4.01 4.56 1wqcA17 GLY 12 HA3 0.03 -0.01 0.37 -0.51 4.01 3.89 1wqcA17 ASN 13 H 0.01 0.21 -0.17 -0.55 8.53 8.03 1wqcA17 ASN 13 HA 0.04 0.19 0.81 -0.75 4.76 5.04 1wqcA17 ASN 13 HB2 0.01 0.11 -0.04 -0.04 2.88 2.92 1wqcA17 ASN 13 HB3 0.05 -0.43 0.08 -0.04 2.79 2.46 1wqcA17 ASN 13 HD21 -0.07 -0.04 -0.12 -0.04 7.03 6.77 1wqcA17 ASN 13 HD22 -0.13 0.11 -0.08 -0.04 7.74 7.60 1wqcA17 VAL 14 H 0.09 -0.09 0.06 -0.55 8.24 7.76 1wqcA17 VAL 14 HA 0.50 0.25 0.65 -0.75 4.13 4.77 1wqcA17 VAL 14 HB 0.08 -0.13 0.13 -0.04 2.12 2.16 1wqcA17 VAL 14 HG13 0.06 0.01 -0.03 -0.04 0.97 0.98 1wqcA17 VAL 14 HG23 0.13 0.06 -0.23 -0.04 0.95 0.87 1wqcA17 LYS 15 H 0.04 0.24 0.17 -0.55 8.42 8.31 1wqcA17 LYS 15 HA -0.03 0.15 0.49 -0.75 4.32 4.17 1wqcA17 LYS 15 HB2 0.00 0.00 0.11 -0.04 1.87 1.94 1wqcA17 LYS 15 HB3 -0.01 0.08 0.07 -0.04 1.79 1.89 1wqcA17 LYS 15 HG2 -0.01 0.07 0.04 -0.04 1.46 1.52 1wqcA17 LYS 15 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.42 1wqcA17 LYS 15 HD2 0.02 -0.07 0.08 -0.04 1.69 1.68 1wqcA17 LYS 15 HD3 0.01 0.03 0.05 -0.04 1.68 1.73 1wqcA17 LYS 15 HE2 -0.00 0.02 0.01 -0.04 2.99 2.99 1wqcA17 LYS 15 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 1wqcA17 GLU 16 H 0.03 -0.04 -0.10 -0.55 8.60 7.94 1wqcA17 GLU 16 HA 0.00 0.18 0.44 -0.75 4.29 4.16 1wqcA17 GLU 16 HB2 0.01 -0.16 0.11 -0.04 2.09 2.00 1wqcA17 GLU 16 HB3 -0.01 0.15 -0.03 -0.04 1.99 2.05 1wqcA17 GLU 16 HG2 -0.01 0.08 0.02 -0.04 2.34 2.39 1wqcA17 GLU 16 HG3 0.01 -0.10 0.06 -0.04 2.34 2.27 1wqcA17 CYS 17 H 0.07 -0.10 -0.21 -0.55 8.50 7.71 1wqcA17 CYS 17 HA 0.04 0.19 0.28 -0.75 4.58 4.34 1wqcA17 CYS 17 HB2 0.09 -0.15 -0.05 -0.04 2.97 2.81 1wqcA17 CYS 17 HB3 0.23 0.08 -0.20 -0.04 2.97 3.04 1wqcA17 GLU 18 H 0.08 0.47 -0.17 -0.55 8.60 8.43 1wqcA17 GLU 18 HA -0.01 0.01 0.33 -0.75 4.29 3.86 1wqcA17 GLU 18 HB2 -0.25 -0.02 0.04 -0.04 2.09 1.82 1wqcA17 GLU 18 HB3 -0.40 0.11 0.13 -0.04 1.99 1.78 1wqcA17 GLU 18 HG2 -0.05 -0.09 0.25 -0.04 2.34 2.41 1wqcA17 GLU 18 HG3 -0.07 0.06 -0.13 -0.04 2.34 2.17 1wqcA17 GLU 19 H 0.00 0.35 -0.31 -0.55 8.60 8.09 1wqcA17 GLU 19 HA 0.04 0.04 0.49 -0.75 4.29 4.11 1wqcA17 GLU 19 HB2 0.00 0.22 0.19 -0.04 2.09 2.46 1wqcA17 GLU 19 HB3 0.00 -0.03 0.03 -0.04 1.99 1.95 1wqcA17 GLU 19 HG2 -0.01 -0.08 0.03 -0.04 2.34 2.24 1wqcA17 GLU 19 HG3 -0.01 0.02 0.10 -0.04 2.34 2.41 1wqcA17 ALA 20 H 0.05 0.33 -0.37 -0.55 8.40 7.87 1wqcA17 ALA 20 HA 0.28 0.10 0.56 -0.75 4.34 4.52 1wqcA17 ALA 20 HB3 0.03 -0.03 0.13 -0.04 1.41 1.50 1wqcA17 CYS 21 H 0.08 0.22 -0.78 -0.55 8.50 7.46 1wqcA17 CYS 21 HA 0.05 0.01 0.26 -0.75 4.58 4.14 1wqcA17 CYS 21 HB2 0.04 0.03 0.09 -0.04 2.97 3.09 1wqcA17 CYS 21 HB3 0.01 -0.02 0.08 -0.04 2.97 3.00 1wqcA17 LYS 22 H -0.05 0.13 -0.22 -0.55 8.42 7.72 1wqcA17 LYS 22 HA -0.07 0.09 0.53 -0.75 4.32 4.11 1wqcA17 LYS 22 HB2 -0.16 -0.02 0.06 -0.04 1.87 1.71 1wqcA17 LYS 22 HB3 -0.23 -0.02 0.08 -0.04 1.79 1.58 1wqcA17 LYS 22 HG2 -0.57 -0.02 -0.02 -0.04 1.46 0.80 1wqcA17 LYS 22 HG3 -1.39 0.01 -0.13 -0.04 1.46 -0.09 1wqcA17 LYS 22 HD2 -0.15 0.01 -0.10 -0.04 1.69 1.41 1wqcA17 LYS 22 HD3 -0.19 -0.04 -0.07 -0.04 1.68 1.34 1wqcA17 LYS 22 HE2 -0.24 -0.01 -0.18 -0.04 2.99 2.52 1wqcA17 LYS 22 HE3 -0.04 0.03 -0.40 -0.04 2.99 2.53 1wqcA17 HIS 23 H 0.05 0.01 -0.35 -0.55 8.41 7.57 1wqcA17 HIS 23 HA 0.00 0.21 0.82 -0.75 4.63 4.91 1wqcA17 HIS 23 HB2 -0.00 -0.05 0.12 -0.04 3.26 3.29 1wqcA17 HIS 23 HB3 -0.00 0.01 0.00 -0.04 3.20 3.17 1wqcA17 HIS 23 HD2 -0.00 -0.01 -0.01 -0.04 6.97 6.90 1wqcA17 HIS 23 HE1 -0.01 0.14 0.15 -0.04 7.75 7.99 1wqcA17 PRO 24 HA 0.04 0.05 0.44 -0.51 4.44 4.46 1wqcA17 PRO 24 HB2 0.01 -0.05 0.05 -0.04 2.28 2.25 1wqcA17 PRO 24 HB3 0.03 0.08 0.01 -0.04 2.02 2.09 1wqcA17 PRO 24 HG2 0.03 -0.04 0.10 -0.04 2.03 2.07 1wqcA17 PRO 24 HG3 0.02 0.04 0.03 -0.04 2.03 2.08 1wqcA17 PRO 24 HD2 0.05 0.03 0.08 -0.04 3.68 3.79 1wqcA17 PRO 24 HD3 0.04 0.28 -0.51 -0.04 3.65 3.42 1wqcA17 VAL 25 H 0.01 0.34 0.20 -0.55 8.24 8.24 1wqcA17 VAL 25 HA 0.01 0.01 0.31 -0.75 4.13 3.70 1wqcA17 VAL 25 HB -0.02 0.04 0.12 -0.04 2.12 2.21 1wqcA17 VAL 25 HG13 -0.02 -0.02 0.12 -0.04 0.97 1.00 1wqcA17 VAL 25 HG23 -0.01 -0.02 -0.05 -0.04 0.95 0.83 1wqcA17 GLU 26 H 0.01 0.34 0.30 -0.55 8.60 8.70 1wqcA17 GLU 26 HA 0.00 0.06 0.27 -0.75 4.29 3.87 1wqcA17 GLU 26 HB2 -0.02 0.06 -0.56 -0.04 2.09 1.52 1wqcA17 GLU 26 HB3 0.00 0.03 -0.07 -0.04 1.99 1.91 1wqcA17 GLU 26 HG2 0.01 -0.01 -0.02 -0.04 2.34 2.28 1wqcA17 GLU 26 HG3 0.01 -0.04 0.05 -0.04 2.34 2.32