============================================================================= 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 -2.813 1.864 -3.353 -99.200 -91.000 HIS 11 0.900 -1.417 5.648 6.791 -99.200 -91.000 HIS 23 0.900 6.611 -4.564 6.958 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wqcA16 ASP 1 HA 0.03 0.04 0.21 -0.75 4.63 4.16 1wqcA16 ASP 1 HB2 0.07 -0.10 0.03 -0.04 2.71 2.67 1wqcA16 ASP 1 HB3 0.04 -0.06 0.03 -0.04 2.70 2.67 1wqcA16 PRO 2 HA 0.03 0.12 0.43 -0.51 4.44 4.50 1wqcA16 PRO 2 HB2 0.02 0.06 -0.03 -0.04 2.28 2.29 1wqcA16 PRO 2 HB3 0.02 0.06 0.08 -0.04 2.02 2.14 1wqcA16 PRO 2 HG2 0.03 0.00 0.09 -0.04 2.03 2.11 1wqcA16 PRO 2 HG3 0.02 0.09 0.07 -0.04 2.03 2.17 1wqcA16 PRO 2 HD2 0.03 0.09 0.19 -0.04 3.68 3.95 1wqcA16 PRO 2 HD3 0.02 0.18 0.15 -0.04 3.65 3.96 1wqcA16 CYS 3 H 0.05 0.16 -0.11 -0.55 8.50 8.05 1wqcA16 CYS 3 HA 0.05 0.11 0.32 -0.75 4.58 4.30 1wqcA16 CYS 3 HB2 0.05 0.07 0.09 -0.04 2.97 3.12 1wqcA16 CYS 3 HB3 0.07 -0.11 0.08 -0.04 2.97 2.98 1wqcA16 TYR 4 H 0.17 0.14 -0.18 -0.55 8.29 7.87 1wqcA16 TYR 4 HA 0.01 0.01 0.27 -0.75 4.56 4.10 1wqcA16 TYR 4 HB2 0.00 0.01 0.06 -0.04 3.06 3.09 1wqcA16 TYR 4 HB3 0.01 0.12 0.05 -0.04 2.98 3.12 1wqcA16 TYR 4 HD2 0.00 -0.00 -0.07 -0.04 7.15 7.04 1wqcA16 TYR 4 HE2 0.00 -0.07 -0.11 -0.04 6.85 6.63 1wqcA16 GLU 5 H 0.10 0.38 -0.24 -0.55 8.60 8.29 1wqcA16 GLU 5 HA -0.11 -0.01 0.32 -0.75 4.29 3.73 1wqcA16 GLU 5 HB2 0.02 0.05 0.20 -0.04 2.09 2.31 1wqcA16 GLU 5 HB3 -0.01 -0.03 -0.01 -0.04 1.99 1.89 1wqcA16 GLU 5 HG2 0.04 -0.06 0.07 -0.04 2.34 2.35 1wqcA16 GLU 5 HG3 0.03 0.08 -0.02 -0.04 2.34 2.40 1wqcA16 VAL 6 H 0.01 0.71 -0.34 -0.55 8.24 8.06 1wqcA16 VAL 6 HA -0.01 -0.04 0.43 -0.75 4.13 3.76 1wqcA16 VAL 6 HB 0.03 0.19 0.18 -0.04 2.12 2.47 1wqcA16 VAL 6 HG13 0.02 -0.03 -0.06 -0.04 0.97 0.87 1wqcA16 VAL 6 HG23 0.02 -0.07 -0.02 -0.04 0.95 0.83 1wqcA16 CYS 7 H -0.02 0.51 -0.07 -0.55 8.50 8.37 1wqcA16 CYS 7 HA 0.08 0.03 0.27 -0.75 4.58 4.20 1wqcA16 CYS 7 HB2 0.03 0.06 0.05 -0.04 2.97 3.07 1wqcA16 CYS 7 HB3 -0.11 0.00 -0.03 -0.04 2.97 2.80 1wqcA16 LEU 8 H -0.28 0.80 -0.06 -0.55 8.37 8.28 1wqcA16 LEU 8 HA -0.21 -0.05 0.29 -0.75 4.35 3.62 1wqcA16 LEU 8 HB2 -0.24 0.08 0.13 -0.04 1.64 1.56 1wqcA16 LEU 8 HB3 -0.16 -0.02 -0.02 -0.04 1.64 1.40 1wqcA16 LEU 8 HG -1.25 -0.04 -0.10 -0.04 1.64 0.21 1wqcA16 LEU 8 HD13 -0.15 -0.02 -0.06 -0.04 0.93 0.66 1wqcA16 LEU 8 HD23 -0.20 -0.01 0.02 -0.04 0.89 0.66 1wqcA16 GLN 9 H -0.07 0.45 -0.32 -0.55 8.47 7.98 1wqcA16 GLN 9 HA -0.04 0.08 0.71 -0.75 4.36 4.36 1wqcA16 GLN 9 HB2 -0.03 -0.05 0.02 -0.04 2.15 2.05 1wqcA16 GLN 9 HB3 -0.03 -0.07 0.09 -0.04 2.02 1.96 1wqcA16 GLN 9 HG2 -0.03 0.03 0.05 -0.04 2.40 2.40 1wqcA16 GLN 9 HG3 -0.03 0.16 0.32 -0.04 2.39 2.80 1wqcA16 GLN 9 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.85 1wqcA16 GLN 9 HE22 -0.01 -0.05 -0.01 -0.04 7.69 7.58 1wqcA16 GLN 10 H -0.02 0.61 0.18 -0.55 8.47 8.70 1wqcA16 GLN 10 HA -0.08 0.00 0.48 -0.75 4.36 4.01 1wqcA16 GLN 10 HB2 0.02 0.21 0.13 -0.04 2.15 2.47 1wqcA16 GLN 10 HB3 -0.03 -0.10 0.20 -0.04 2.02 2.05 1wqcA16 GLN 10 HG2 -0.03 -0.02 0.04 -0.04 2.40 2.35 1wqcA16 GLN 10 HG3 -0.01 -0.00 0.10 -0.04 2.39 2.43 1wqcA16 GLN 10 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.94 1wqcA16 GLN 10 HE22 -0.00 -0.03 0.01 -0.04 7.69 7.63 1wqcA16 HIS 11 H -0.00 0.32 -1.12 -0.55 8.41 7.06 1wqcA16 HIS 11 HA -0.02 -0.04 0.35 -0.75 4.63 4.17 1wqcA16 HIS 11 HB2 -0.03 -0.03 -0.25 -0.04 3.26 2.91 1wqcA16 HIS 11 HB3 -0.02 -0.32 0.04 -0.04 3.20 2.86 1wqcA16 HIS 11 HD2 -0.01 -0.09 0.07 -0.04 6.97 6.90 1wqcA16 HIS 11 HE1 0.00 -0.06 0.02 -0.04 7.75 7.67 1wqcA16 GLY 12 H 0.18 0.04 -0.01 -0.55 8.43 8.09 1wqcA16 GLY 12 HA2 0.00 0.27 0.73 -0.51 4.01 4.51 1wqcA16 GLY 12 HA3 0.03 -0.00 0.37 -0.51 4.01 3.90 1wqcA16 ASN 13 H 0.01 0.24 -0.12 -0.55 8.53 8.11 1wqcA16 ASN 13 HA 0.04 0.21 0.88 -0.75 4.76 5.13 1wqcA16 ASN 13 HB2 0.01 0.11 -0.02 -0.04 2.88 2.94 1wqcA16 ASN 13 HB3 0.04 -0.43 0.09 -0.04 2.79 2.45 1wqcA16 ASN 13 HD21 -0.11 -0.01 -0.09 -0.04 7.03 6.77 1wqcA16 ASN 13 HD22 -0.14 0.09 -0.06 -0.04 7.74 7.59 1wqcA16 VAL 14 H 0.08 -0.07 0.09 -0.55 8.24 7.79 1wqcA16 VAL 14 HA 0.39 0.27 0.73 -0.75 4.13 4.77 1wqcA16 VAL 14 HB 0.06 -0.15 0.17 -0.04 2.12 2.16 1wqcA16 VAL 14 HG13 0.01 0.03 -0.02 -0.04 0.97 0.95 1wqcA16 VAL 14 HG23 0.14 0.06 -0.24 -0.04 0.95 0.87 1wqcA16 LYS 15 H 0.01 0.24 0.18 -0.55 8.42 8.30 1wqcA16 LYS 15 HA -0.05 0.15 0.49 -0.75 4.32 4.16 1wqcA16 LYS 15 HB2 -0.02 0.08 0.07 -0.04 1.87 1.95 1wqcA16 LYS 15 HB3 -0.02 0.07 0.12 -0.04 1.79 1.92 1wqcA16 LYS 15 HG2 -0.00 -0.22 0.13 -0.04 1.46 1.33 1wqcA16 LYS 15 HG3 -0.01 0.09 -0.01 -0.04 1.46 1.49 1wqcA16 LYS 15 HD2 -0.01 0.05 0.06 -0.04 1.69 1.76 1wqcA16 LYS 15 HD3 0.01 -0.05 0.10 -0.04 1.68 1.70 1wqcA16 LYS 15 HE2 0.00 0.04 0.03 -0.04 2.99 3.02 1wqcA16 LYS 15 HE3 -0.00 0.01 0.02 -0.04 2.99 2.97 1wqcA16 GLU 16 H 0.01 -0.06 -0.14 -0.55 8.60 7.86 1wqcA16 GLU 16 HA -0.03 0.19 0.46 -0.75 4.29 4.15 1wqcA16 GLU 16 HB2 -0.01 -0.17 0.14 -0.04 2.09 2.01 1wqcA16 GLU 16 HB3 -0.04 0.12 -0.05 -0.04 1.99 1.98 1wqcA16 GLU 16 HG2 -0.03 0.04 0.01 -0.04 2.34 2.32 1wqcA16 GLU 16 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.32 1wqcA16 CYS 17 H 0.04 -0.06 -0.17 -0.55 8.50 7.76 1wqcA16 CYS 17 HA -0.00 0.16 0.35 -0.75 4.58 4.33 1wqcA16 CYS 17 HB2 0.07 -0.14 -0.04 -0.04 2.97 2.83 1wqcA16 CYS 17 HB3 0.22 0.09 -0.18 -0.04 2.97 3.06 1wqcA16 GLU 18 H 0.03 0.44 -0.21 -0.55 8.60 8.31 1wqcA16 GLU 18 HA -0.05 0.01 0.33 -0.75 4.29 3.84 1wqcA16 GLU 18 HB2 -0.11 -0.03 0.22 -0.04 2.09 2.13 1wqcA16 GLU 18 HB3 -0.13 0.00 -0.03 -0.04 1.99 1.79 1wqcA16 GLU 18 HG2 -0.68 -0.09 0.04 -0.04 2.34 1.57 1wqcA16 GLU 18 HG3 -0.45 -0.04 -0.08 -0.04 2.34 1.73 1wqcA16 GLU 19 H -0.03 0.36 -0.29 -0.55 8.60 8.09 1wqcA16 GLU 19 HA -0.02 0.06 0.49 -0.75 4.29 4.07 1wqcA16 GLU 19 HB2 -0.02 -0.04 0.07 -0.04 2.09 2.06 1wqcA16 GLU 19 HB3 -0.03 0.02 0.16 -0.04 1.99 2.10 1wqcA16 GLU 19 HG2 -0.03 0.16 0.29 -0.04 2.34 2.72 1wqcA16 GLU 19 HG3 -0.04 0.01 -0.14 -0.04 2.34 2.13 1wqcA16 ALA 20 H -0.02 0.47 -0.18 -0.55 8.40 8.12 1wqcA16 ALA 20 HA -0.01 0.02 0.45 -0.75 4.34 4.05 1wqcA16 ALA 20 HB3 -0.10 -0.03 0.08 -0.04 1.41 1.31 1wqcA16 CYS 21 H 0.02 0.25 -0.75 -0.55 8.50 7.47 1wqcA16 CYS 21 HA 0.05 -0.01 0.36 -0.75 4.58 4.23 1wqcA16 CYS 21 HB2 0.05 0.02 0.08 -0.04 2.97 3.08 1wqcA16 CYS 21 HB3 0.02 0.09 0.12 -0.04 2.97 3.16 1wqcA16 LYS 22 H 0.04 0.24 -0.21 -0.55 8.42 7.93 1wqcA16 LYS 22 HA 0.03 0.03 0.43 -0.75 4.32 4.05 1wqcA16 LYS 22 HB2 0.03 0.10 0.08 -0.04 1.87 2.04 1wqcA16 LYS 22 HB3 0.02 -0.03 0.05 -0.04 1.79 1.79 1wqcA16 LYS 22 HG2 0.01 -0.03 0.04 -0.04 1.46 1.44 1wqcA16 LYS 22 HG3 0.01 -0.02 0.03 -0.04 1.46 1.45 1wqcA16 LYS 22 HD2 0.01 -0.08 -0.03 -0.04 1.69 1.55 1wqcA16 LYS 22 HD3 0.01 0.14 0.11 -0.04 1.68 1.90 1wqcA16 LYS 22 HE2 -0.00 -0.00 0.04 -0.04 2.99 2.98 1wqcA16 LYS 22 HE3 0.00 -0.03 0.02 -0.04 2.99 2.94 1wqcA16 HIS 23 H 0.13 0.06 -0.65 -0.55 8.41 7.41 1wqcA16 HIS 23 HA -0.00 0.10 0.62 -0.75 4.63 4.59 1wqcA16 HIS 23 HB2 -0.00 -0.05 0.02 -0.04 3.26 3.18 1wqcA16 HIS 23 HB3 -0.00 -0.03 0.12 -0.04 3.20 3.25 1wqcA16 HIS 23 HD2 -0.00 -0.04 -0.04 -0.04 6.97 6.84 1wqcA16 HIS 23 HE1 -0.00 -0.01 -0.25 -0.04 7.75 7.44 1wqcA16 PRO 24 HA -0.03 0.09 0.47 -0.51 4.44 4.46 1wqcA16 PRO 24 HB2 -0.12 0.04 0.15 -0.04 2.28 2.31 1wqcA16 PRO 24 HB3 -0.11 0.01 0.11 -0.04 2.02 2.00 1wqcA16 PRO 24 HG2 -0.48 -0.01 0.12 -0.04 2.03 1.63 1wqcA16 PRO 24 HG3 -0.22 0.01 0.10 -0.04 2.03 1.88 1wqcA16 PRO 24 HD2 -1.12 0.03 0.14 -0.04 3.68 2.69 1wqcA16 PRO 24 HD3 -0.24 0.17 0.22 -0.04 3.65 3.76 1wqcA16 VAL 25 H 0.13 0.38 0.23 -0.55 8.24 8.44 1wqcA16 VAL 25 HA 0.22 -0.02 0.27 -0.75 4.13 3.85 1wqcA16 VAL 25 HB 0.06 0.00 -0.00 -0.04 2.12 2.14 1wqcA16 VAL 25 HG13 0.02 -0.04 -0.01 -0.04 0.97 0.89 1wqcA16 VAL 25 HG23 0.07 0.05 0.02 -0.04 0.95 1.05 1wqcA16 GLU 26 H 0.07 0.07 0.05 -0.55 8.60 8.25 1wqcA16 GLU 26 HA 0.04 0.25 0.54 -0.75 4.29 4.37 1wqcA16 GLU 26 HB2 0.05 -0.03 0.10 -0.04 2.09 2.16 1wqcA16 GLU 26 HB3 0.04 -0.00 0.07 -0.04 1.99 2.05 1wqcA16 GLU 26 HG2 0.03 -0.03 0.02 -0.04 2.34 2.32 1wqcA16 GLU 26 HG3 0.04 0.08 -0.02 -0.04 2.34 2.40