============================================================================= 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 -2.780 1.515 -3.552 -99.200 -91.000 HIS 11 0.900 -1.669 5.805 6.072 -99.200 -91.000 HIS 23 0.900 8.058 -8.881 3.243 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wqcA15 ASP 1 HA 0.03 -0.01 0.21 -0.75 4.63 4.11 1wqcA15 ASP 1 HB2 0.06 -0.13 0.05 -0.04 2.71 2.65 1wqcA15 ASP 1 HB3 0.00 0.06 0.07 -0.04 2.70 2.79 1wqcA15 PRO 2 HA 0.04 0.12 0.43 -0.51 4.44 4.52 1wqcA15 PRO 2 HB2 0.02 0.05 -0.02 -0.04 2.28 2.29 1wqcA15 PRO 2 HB3 0.02 0.07 0.09 -0.04 2.02 2.15 1wqcA15 PRO 2 HG2 0.03 -0.04 0.13 -0.04 2.03 2.11 1wqcA15 PRO 2 HG3 0.02 0.09 0.08 -0.04 2.03 2.18 1wqcA15 PRO 2 HD2 0.03 0.07 0.20 -0.04 3.68 3.94 1wqcA15 PRO 2 HD3 0.02 0.23 0.15 -0.04 3.65 4.01 1wqcA15 CYS 3 H 0.05 0.19 -0.04 -0.55 8.50 8.15 1wqcA15 CYS 3 HA 0.03 0.10 0.33 -0.75 4.58 4.29 1wqcA15 CYS 3 HB2 0.04 0.06 0.11 -0.04 2.97 3.14 1wqcA15 CYS 3 HB3 0.07 -0.10 0.05 -0.04 2.97 2.96 1wqcA15 TYR 4 H 0.17 0.11 -0.28 -0.55 8.29 7.74 1wqcA15 TYR 4 HA 0.03 0.02 0.32 -0.75 4.56 4.18 1wqcA15 TYR 4 HB2 0.01 -0.00 0.06 -0.04 3.06 3.09 1wqcA15 TYR 4 HB3 0.01 0.11 0.06 -0.04 2.98 3.12 1wqcA15 TYR 4 HD2 0.02 0.01 -0.17 -0.04 7.15 6.96 1wqcA15 TYR 4 HE2 0.01 0.02 0.02 -0.04 6.85 6.87 1wqcA15 GLU 5 H 0.18 0.41 -0.14 -0.55 8.60 8.51 1wqcA15 GLU 5 HA 0.15 -0.01 0.35 -0.75 4.29 4.03 1wqcA15 GLU 5 HB2 0.06 -0.04 0.10 -0.04 2.09 2.16 1wqcA15 GLU 5 HB3 0.07 0.22 0.19 -0.04 1.99 2.43 1wqcA15 GLU 5 HG2 0.04 -0.06 0.02 -0.04 2.34 2.30 1wqcA15 GLU 5 HG3 0.04 0.25 0.02 -0.04 2.34 2.61 1wqcA15 VAL 6 H 0.05 0.59 -0.48 -0.55 8.24 7.84 1wqcA15 VAL 6 HA 0.00 0.00 0.44 -0.75 4.13 3.82 1wqcA15 VAL 6 HB 0.00 0.20 0.20 -0.04 2.12 2.48 1wqcA15 VAL 6 HG13 -0.02 -0.03 -0.08 -0.04 0.97 0.80 1wqcA15 VAL 6 HG23 0.01 -0.07 -0.08 -0.04 0.95 0.77 1wqcA15 CYS 7 H -0.02 0.53 0.04 -0.55 8.50 8.50 1wqcA15 CYS 7 HA -0.04 -0.04 0.43 -0.75 4.58 4.18 1wqcA15 CYS 7 HB2 -0.09 0.08 0.15 -0.04 2.97 3.07 1wqcA15 CYS 7 HB3 -0.21 0.02 0.08 -0.04 2.97 2.82 1wqcA15 LEU 8 H -0.01 0.71 -0.02 -0.55 8.37 8.51 1wqcA15 LEU 8 HA 0.04 0.04 0.44 -0.75 4.35 4.11 1wqcA15 LEU 8 HB2 0.13 0.04 0.12 -0.04 1.64 1.88 1wqcA15 LEU 8 HB3 0.09 -0.01 -0.05 -0.04 1.64 1.63 1wqcA15 LEU 8 HG 0.29 -0.02 0.00 -0.04 1.64 1.87 1wqcA15 LEU 8 HD13 0.23 -0.02 -0.03 -0.04 0.93 1.06 1wqcA15 LEU 8 HD23 0.13 -0.02 0.08 -0.04 0.89 1.04 1wqcA15 GLN 9 H 0.01 0.49 -0.26 -0.55 8.47 8.17 1wqcA15 GLN 9 HA 0.00 -0.04 0.39 -0.75 4.36 3.96 1wqcA15 GLN 9 HB2 -0.02 0.13 0.19 -0.04 2.15 2.40 1wqcA15 GLN 9 HB3 -0.01 -0.09 0.03 -0.04 2.02 1.91 1wqcA15 GLN 9 HG2 0.02 0.10 0.11 -0.04 2.40 2.59 1wqcA15 GLN 9 HG3 0.01 -0.09 0.02 -0.04 2.39 2.29 1wqcA15 GLN 9 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 1wqcA15 GLN 9 HE22 0.00 -0.05 0.01 -0.04 7.69 7.61 1wqcA15 GLN 10 H -0.08 0.40 -0.23 -0.55 8.47 8.02 1wqcA15 GLN 10 HA -0.13 -0.03 0.51 -0.75 4.36 3.96 1wqcA15 GLN 10 HB2 -0.41 0.06 0.31 -0.04 2.15 2.07 1wqcA15 GLN 10 HB3 -0.66 -0.11 0.06 -0.04 2.02 1.27 1wqcA15 GLN 10 HG2 -0.12 -0.02 0.03 -0.04 2.40 2.24 1wqcA15 GLN 10 HG3 -0.17 -0.02 -0.02 -0.04 2.39 2.14 1wqcA15 GLN 10 HE21 -0.08 0.00 -0.02 -0.04 6.97 6.83 1wqcA15 GLN 10 HE22 -0.07 -0.04 -0.01 -0.04 7.69 7.52 1wqcA15 HIS 11 H -0.20 0.43 0.21 -0.55 8.41 8.30 1wqcA15 HIS 11 HA -0.01 0.18 0.80 -0.75 4.63 4.84 1wqcA15 HIS 11 HB2 -0.02 -0.09 0.05 -0.04 3.26 3.16 1wqcA15 HIS 11 HB3 -0.02 0.04 -0.02 -0.04 3.20 3.16 1wqcA15 HIS 11 HD2 -0.06 0.07 -0.11 -0.04 6.97 6.82 1wqcA15 HIS 11 HE1 -0.02 -0.00 -0.04 -0.04 7.75 7.64 1wqcA15 GLY 12 H 0.09 0.11 0.10 -0.55 8.43 8.18 1wqcA15 GLY 12 HA2 0.04 0.18 0.69 -0.51 4.01 4.42 1wqcA15 GLY 12 HA3 0.02 -0.01 0.36 -0.51 4.01 3.88 1wqcA15 ASN 13 H -0.02 0.38 0.16 -0.55 8.53 8.50 1wqcA15 ASN 13 HA -0.08 0.12 0.77 -0.75 4.76 4.83 1wqcA15 ASN 13 HB2 -0.12 0.13 -0.12 -0.04 2.88 2.73 1wqcA15 ASN 13 HB3 -0.15 -0.32 0.02 -0.04 2.79 2.29 1wqcA15 ASN 13 HD21 -0.17 -0.06 -0.09 -0.04 7.03 6.66 1wqcA15 ASN 13 HD22 -0.39 0.07 -0.10 -0.04 7.74 7.28 1wqcA15 VAL 14 H -0.06 -0.05 0.08 -0.55 8.24 7.66 1wqcA15 VAL 14 HA 0.09 0.26 0.73 -0.75 4.13 4.46 1wqcA15 VAL 14 HB 0.04 -0.14 0.14 -0.04 2.12 2.12 1wqcA15 VAL 14 HG13 0.13 0.03 -0.03 -0.04 0.97 1.06 1wqcA15 VAL 14 HG23 0.11 0.05 -0.22 -0.04 0.95 0.85 1wqcA15 LYS 15 H 0.02 0.22 0.17 -0.55 8.42 8.28 1wqcA15 LYS 15 HA 0.05 0.16 0.49 -0.75 4.32 4.26 1wqcA15 LYS 15 HB2 0.01 0.08 0.04 -0.04 1.87 1.96 1wqcA15 LYS 15 HB3 0.02 0.07 0.12 -0.04 1.79 1.96 1wqcA15 LYS 15 HG2 -0.01 -0.23 0.15 -0.04 1.46 1.33 1wqcA15 LYS 15 HG3 -0.00 0.10 0.02 -0.04 1.46 1.53 1wqcA15 LYS 15 HD2 0.02 0.06 0.07 -0.04 1.69 1.79 1wqcA15 LYS 15 HD3 0.01 -0.08 0.12 -0.04 1.68 1.69 1wqcA15 LYS 15 HE2 0.00 0.03 0.03 -0.04 2.99 3.01 1wqcA15 LYS 15 HE3 -0.00 0.02 0.03 -0.04 2.99 2.99 1wqcA15 GLU 16 H -0.03 -0.01 -0.05 -0.55 8.60 7.97 1wqcA15 GLU 16 HA -0.03 0.16 0.42 -0.75 4.29 4.09 1wqcA15 GLU 16 HB2 -0.08 -0.13 0.11 -0.04 2.09 1.96 1wqcA15 GLU 16 HB3 -0.06 0.13 -0.00 -0.04 1.99 2.02 1wqcA15 GLU 16 HG2 -0.03 -0.02 0.04 -0.04 2.34 2.29 1wqcA15 GLU 16 HG3 -0.05 -0.01 0.08 -0.04 2.34 2.32 1wqcA15 CYS 17 H -0.09 -0.06 -0.20 -0.55 8.50 7.59 1wqcA15 CYS 17 HA -0.05 0.18 0.34 -0.75 4.58 4.29 1wqcA15 CYS 17 HB2 -0.17 -0.12 -0.03 -0.04 2.97 2.61 1wqcA15 CYS 17 HB3 -0.28 0.08 -0.16 -0.04 2.97 2.57 1wqcA15 GLU 18 H -0.05 0.43 -0.17 -0.55 8.60 8.26 1wqcA15 GLU 18 HA 0.11 0.01 0.36 -0.75 4.29 4.02 1wqcA15 GLU 18 HB2 0.21 -0.03 0.06 -0.04 2.09 2.28 1wqcA15 GLU 18 HB3 0.33 0.11 0.15 -0.04 1.99 2.53 1wqcA15 GLU 18 HG2 0.07 -0.10 0.30 -0.04 2.34 2.56 1wqcA15 GLU 18 HG3 0.07 0.04 -0.19 -0.04 2.34 2.23 1wqcA15 GLU 19 H 0.02 0.40 -0.31 -0.55 8.60 8.16 1wqcA15 GLU 19 HA 0.02 0.05 0.51 -0.75 4.29 4.12 1wqcA15 GLU 19 HB2 -0.01 0.16 0.23 -0.04 2.09 2.43 1wqcA15 GLU 19 HB3 -0.02 -0.04 0.03 -0.04 1.99 1.91 1wqcA15 GLU 19 HG2 0.02 -0.10 0.05 -0.04 2.34 2.27 1wqcA15 GLU 19 HG3 0.00 0.01 0.10 -0.04 2.34 2.42 1wqcA15 ALA 20 H 0.00 0.48 -0.13 -0.55 8.40 8.21 1wqcA15 ALA 20 HA 0.06 0.06 0.68 -0.75 4.34 4.39 1wqcA15 ALA 20 HB3 0.01 -0.00 0.16 -0.04 1.41 1.54 1wqcA15 CYS 21 H 0.04 0.16 -0.81 -0.55 8.50 7.34 1wqcA15 CYS 21 HA 0.03 0.04 0.47 -0.75 4.58 4.37 1wqcA15 CYS 21 HB2 0.05 0.14 0.20 -0.04 2.97 3.32 1wqcA15 CYS 21 HB3 0.06 -0.08 -0.07 -0.04 2.97 2.84 1wqcA15 LYS 22 H 0.07 0.18 -0.21 -0.55 8.42 7.91 1wqcA15 LYS 22 HA 0.04 0.16 0.76 -0.75 4.32 4.52 1wqcA15 LYS 22 HB2 0.06 -0.00 -0.00 -0.04 1.87 1.88 1wqcA15 LYS 22 HB3 0.04 -0.03 0.05 -0.04 1.79 1.81 1wqcA15 LYS 22 HG2 0.06 -0.01 0.04 -0.04 1.46 1.51 1wqcA15 LYS 22 HG3 0.08 0.14 0.09 -0.04 1.46 1.72 1wqcA15 LYS 22 HD2 0.06 -0.02 0.00 -0.04 1.69 1.70 1wqcA15 LYS 22 HD3 0.04 -0.04 0.02 -0.04 1.68 1.66 1wqcA15 LYS 22 HE2 0.04 0.10 0.09 -0.04 2.99 3.18 1wqcA15 LYS 22 HE3 0.04 -0.05 0.03 -0.04 2.99 2.96 1wqcA15 HIS 23 H 0.14 0.02 -0.26 -0.55 8.41 7.76 1wqcA15 HIS 23 HA 0.01 0.19 0.72 -0.75 4.63 4.79 1wqcA15 HIS 23 HB2 0.01 0.05 0.15 -0.04 3.26 3.42 1wqcA15 HIS 23 HB3 0.00 -0.04 0.06 -0.04 3.20 3.17 1wqcA15 HIS 23 HD2 0.01 -0.01 -0.07 -0.04 6.97 6.85 1wqcA15 HIS 23 HE1 0.00 -0.02 -0.04 -0.04 7.75 7.65 1wqcA15 PRO 24 HA 0.01 0.08 0.38 -0.51 4.44 4.40 1wqcA15 PRO 24 HB2 -0.04 -0.01 0.14 -0.04 2.28 2.33 1wqcA15 PRO 24 HB3 -0.02 0.02 0.05 -0.04 2.02 2.03 1wqcA15 PRO 24 HG2 -0.07 -0.01 0.08 -0.04 2.03 1.98 1wqcA15 PRO 24 HG3 -0.04 0.07 0.01 -0.04 2.03 2.04 1wqcA15 PRO 24 HD2 -0.25 0.04 0.14 -0.04 3.68 3.57 1wqcA15 PRO 24 HD3 -0.13 0.47 0.34 -0.04 3.65 4.29 1wqcA15 VAL 25 H 0.04 0.39 0.29 -0.55 8.24 8.42 1wqcA15 VAL 25 HA 0.06 0.02 0.31 -0.75 4.13 3.76 1wqcA15 VAL 25 HB 0.04 0.05 0.14 -0.04 2.12 2.31 1wqcA15 VAL 25 HG13 0.02 -0.00 0.03 -0.04 0.97 0.97 1wqcA15 VAL 25 HG23 0.02 -0.02 -0.06 -0.04 0.95 0.86 1wqcA15 GLU 26 H 0.01 0.21 -0.26 -0.55 8.60 8.02 1wqcA15 GLU 26 HA 0.00 0.17 0.18 -0.75 4.29 3.90 1wqcA15 GLU 26 HB2 0.01 0.06 -0.47 -0.04 2.09 1.65 1wqcA15 GLU 26 HB3 0.01 -0.03 -0.04 -0.04 1.99 1.89 1wqcA15 GLU 26 HG2 0.01 -0.04 0.01 -0.04 2.34 2.27 1wqcA15 GLU 26 HG3 0.00 -0.03 0.05 -0.04 2.34 2.32