============================================================================= 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 -2.884 2.597 -3.388 -99.200 -91.000 HIS 11 0.900 -1.253 5.315 6.765 -99.200 -91.000 HIS 23 0.900 8.258 -3.561 4.906 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wqcA10 ASP 1 HA 0.03 0.05 0.23 -0.75 4.63 4.19 1wqcA10 ASP 1 HB2 0.03 0.07 0.07 -0.04 2.71 2.84 1wqcA10 ASP 1 HB3 0.08 -0.18 0.03 -0.04 2.70 2.58 1wqcA10 PRO 2 HA 0.03 0.11 0.43 -0.51 4.44 4.50 1wqcA10 PRO 2 HB2 0.02 0.06 -0.02 -0.04 2.28 2.31 1wqcA10 PRO 2 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 1wqcA10 PRO 2 HG2 0.03 0.01 0.10 -0.04 2.03 2.12 1wqcA10 PRO 2 HG3 0.02 0.09 0.08 -0.04 2.03 2.17 1wqcA10 PRO 2 HD2 0.03 0.09 0.21 -0.04 3.68 3.96 1wqcA10 PRO 2 HD3 0.03 0.18 0.16 -0.04 3.65 3.98 1wqcA10 CYS 3 H 0.05 0.14 -0.12 -0.55 8.50 8.03 1wqcA10 CYS 3 HA 0.05 0.12 0.36 -0.75 4.58 4.36 1wqcA10 CYS 3 HB2 0.04 0.00 0.09 -0.04 2.97 3.07 1wqcA10 CYS 3 HB3 0.07 -0.03 0.04 -0.04 2.97 3.01 1wqcA10 TYR 4 H 0.17 0.10 -0.27 -0.55 8.29 7.74 1wqcA10 TYR 4 HA 0.01 0.08 0.27 -0.75 4.56 4.17 1wqcA10 TYR 4 HB2 0.00 -0.01 0.06 -0.04 3.06 3.07 1wqcA10 TYR 4 HB3 0.01 0.13 0.08 -0.04 2.98 3.15 1wqcA10 TYR 4 HD2 0.00 0.01 -0.09 -0.04 7.15 7.04 1wqcA10 TYR 4 HE2 -0.00 -0.06 -0.09 -0.04 6.85 6.66 1wqcA10 GLU 5 H 0.08 0.44 -0.12 -0.55 8.60 8.46 1wqcA10 GLU 5 HA -0.15 0.02 0.36 -0.75 4.29 3.75 1wqcA10 GLU 5 HB2 -0.02 -0.02 0.04 -0.04 2.09 2.05 1wqcA10 GLU 5 HB3 0.01 0.05 0.12 -0.04 1.99 2.13 1wqcA10 GLU 5 HG2 0.03 0.01 0.26 -0.04 2.34 2.61 1wqcA10 GLU 5 HG3 0.00 0.10 0.08 -0.04 2.34 2.49 1wqcA10 VAL 6 H 0.00 0.50 -0.41 -0.55 8.24 7.78 1wqcA10 VAL 6 HA -0.01 -0.03 0.42 -0.75 4.13 3.76 1wqcA10 VAL 6 HB 0.03 0.22 0.16 -0.04 2.12 2.49 1wqcA10 VAL 6 HG13 0.02 -0.02 -0.02 -0.04 0.97 0.91 1wqcA10 VAL 6 HG23 0.01 -0.06 0.03 -0.04 0.95 0.90 1wqcA10 CYS 7 H -0.02 0.46 -0.21 -0.55 8.50 8.19 1wqcA10 CYS 7 HA 0.08 0.03 0.31 -0.75 4.58 4.24 1wqcA10 CYS 7 HB2 0.06 0.10 0.11 -0.04 2.97 3.20 1wqcA10 CYS 7 HB3 -0.03 -0.09 -0.15 -0.04 2.97 2.66 1wqcA10 LEU 8 H -0.23 0.56 -0.16 -0.55 8.37 8.00 1wqcA10 LEU 8 HA -0.21 -0.04 0.36 -0.75 4.35 3.71 1wqcA10 LEU 8 HB2 -0.22 0.12 0.22 -0.04 1.64 1.72 1wqcA10 LEU 8 HB3 -0.16 -0.04 0.00 -0.04 1.64 1.41 1wqcA10 LEU 8 HG -1.15 0.01 -0.15 -0.04 1.64 0.30 1wqcA10 LEU 8 HD13 -0.18 -0.03 -0.04 -0.04 0.93 0.63 1wqcA10 LEU 8 HD23 -0.24 -0.02 0.02 -0.04 0.89 0.61 1wqcA10 GLN 9 H -0.07 0.46 -0.14 -0.55 8.47 8.16 1wqcA10 GLN 9 HA -0.04 0.10 0.70 -0.75 4.36 4.36 1wqcA10 GLN 9 HB2 -0.03 -0.05 0.05 -0.04 2.15 2.08 1wqcA10 GLN 9 HB3 -0.04 -0.05 0.09 -0.04 2.02 1.98 1wqcA10 GLN 9 HG2 -0.03 0.20 0.30 -0.04 2.40 2.82 1wqcA10 GLN 9 HG3 -0.02 0.01 0.12 -0.04 2.39 2.46 1wqcA10 GLN 9 HE21 -0.01 0.02 0.08 -0.04 6.97 7.02 1wqcA10 GLN 9 HE22 -0.01 -0.05 -0.01 -0.04 7.69 7.58 1wqcA10 GLN 10 H -0.02 0.64 0.15 -0.55 8.47 8.69 1wqcA10 GLN 10 HA -0.08 0.00 0.47 -0.75 4.36 3.99 1wqcA10 GLN 10 HB2 0.03 0.17 0.09 -0.04 2.15 2.40 1wqcA10 GLN 10 HB3 -0.04 -0.08 0.18 -0.04 2.02 2.04 1wqcA10 GLN 10 HG2 -0.03 -0.05 0.04 -0.04 2.40 2.32 1wqcA10 GLN 10 HG3 -0.01 0.03 0.13 -0.04 2.39 2.51 1wqcA10 GLN 10 HE21 -0.00 -0.02 0.03 -0.04 6.97 6.94 1wqcA10 GLN 10 HE22 0.00 -0.03 0.02 -0.04 7.69 7.63 1wqcA10 HIS 11 H -0.00 0.21 -1.14 -0.55 8.41 6.94 1wqcA10 HIS 11 HA -0.02 -0.02 0.36 -0.75 4.63 4.20 1wqcA10 HIS 11 HB2 -0.02 -0.02 -0.19 -0.04 3.26 3.00 1wqcA10 HIS 11 HB3 -0.01 -0.29 0.05 -0.04 3.20 2.91 1wqcA10 HIS 11 HD2 0.00 -0.10 0.07 -0.04 6.97 6.90 1wqcA10 HIS 11 HE1 0.01 -0.04 0.02 -0.04 7.75 7.69 1wqcA10 GLY 12 H 0.18 0.06 -0.01 -0.55 8.43 8.11 1wqcA10 GLY 12 HA2 0.01 0.23 0.75 -0.51 4.01 4.49 1wqcA10 GLY 12 HA3 0.04 -0.01 0.37 -0.51 4.01 3.90 1wqcA10 ASN 13 H 0.02 0.36 -0.00 -0.55 8.53 8.37 1wqcA10 ASN 13 HA 0.06 0.14 0.60 -0.75 4.76 4.81 1wqcA10 ASN 13 HB2 0.03 0.10 -0.15 -0.04 2.88 2.82 1wqcA10 ASN 13 HB3 0.05 -0.43 0.01 -0.04 2.79 2.37 1wqcA10 ASN 13 HD21 -0.08 -0.00 -0.15 -0.04 7.03 6.76 1wqcA10 ASN 13 HD22 -0.03 0.08 -0.07 -0.04 7.74 7.69 1wqcA10 VAL 14 H 0.08 0.00 0.04 -0.55 8.24 7.81 1wqcA10 VAL 14 HA 0.28 0.28 0.80 -0.75 4.13 4.74 1wqcA10 VAL 14 HB 0.03 -0.17 0.18 -0.04 2.12 2.12 1wqcA10 VAL 14 HG13 -0.10 0.03 -0.05 -0.04 0.97 0.82 1wqcA10 VAL 14 HG23 0.14 0.04 -0.29 -0.04 0.95 0.80 1wqcA10 LYS 15 H -0.01 0.18 0.16 -0.55 8.42 8.20 1wqcA10 LYS 15 HA -0.07 0.15 0.44 -0.75 4.32 4.08 1wqcA10 LYS 15 HB2 -0.03 0.05 0.19 -0.04 1.87 2.03 1wqcA10 LYS 15 HB3 -0.03 -0.04 0.16 -0.04 1.79 1.84 1wqcA10 LYS 15 HG2 -0.04 0.05 0.03 -0.04 1.46 1.47 1wqcA10 LYS 15 HG3 -0.04 0.04 -0.05 -0.04 1.46 1.36 1wqcA10 LYS 15 HD2 -0.06 -0.05 0.08 -0.04 1.69 1.61 1wqcA10 LYS 15 HD3 -0.06 -0.01 0.04 -0.04 1.68 1.61 1wqcA10 LYS 15 HE2 -0.05 0.03 0.01 -0.04 2.99 2.93 1wqcA10 LYS 15 HE3 -0.04 0.02 0.00 -0.04 2.99 2.94 1wqcA10 GLU 16 H -0.02 0.09 0.02 -0.55 8.60 8.14 1wqcA10 GLU 16 HA -0.06 0.11 0.30 -0.75 4.29 3.89 1wqcA10 GLU 16 HB2 -0.01 -0.12 0.08 -0.04 2.09 1.99 1wqcA10 GLU 16 HB3 -0.04 0.14 -0.08 -0.04 1.99 1.96 1wqcA10 GLU 16 HG2 -0.04 0.04 0.03 -0.04 2.34 2.33 1wqcA10 GLU 16 HG3 -0.02 -0.05 0.07 -0.04 2.34 2.30 1wqcA10 CYS 17 H 0.03 -0.09 -0.45 -0.55 8.50 7.44 1wqcA10 CYS 17 HA -0.02 0.15 0.27 -0.75 4.58 4.22 1wqcA10 CYS 17 HB2 0.13 -0.22 -0.28 -0.04 2.97 2.56 1wqcA10 CYS 17 HB3 0.23 0.10 -0.28 -0.04 2.97 2.99 1wqcA10 GLU 18 H 0.01 0.48 -0.30 -0.55 8.60 8.25 1wqcA10 GLU 18 HA 0.01 -0.01 0.39 -0.75 4.29 3.93 1wqcA10 GLU 18 HB2 -0.12 0.09 0.31 -0.04 2.09 2.34 1wqcA10 GLU 18 HB3 -0.11 -0.05 0.01 -0.04 1.99 1.80 1wqcA10 GLU 18 HG2 -0.40 -0.07 0.02 -0.04 2.34 1.85 1wqcA10 GLU 18 HG3 -0.52 0.01 -0.02 -0.04 2.34 1.77 1wqcA10 GLU 19 H -0.05 0.74 0.08 -0.55 8.60 8.82 1wqcA10 GLU 19 HA -0.04 0.02 0.41 -0.75 4.29 3.92 1wqcA10 GLU 19 HB2 -0.09 0.06 0.03 -0.04 2.09 2.04 1wqcA10 GLU 19 HB3 -0.12 -0.02 -0.01 -0.04 1.99 1.80 1wqcA10 GLU 19 HG2 -0.05 -0.02 0.02 -0.04 2.34 2.25 1wqcA10 GLU 19 HG3 -0.06 -0.03 0.01 -0.04 2.34 2.22 1wqcA10 ALA 20 H -0.04 0.36 -0.57 -0.55 8.40 7.61 1wqcA10 ALA 20 HA 0.01 0.00 0.52 -0.75 4.34 4.13 1wqcA10 ALA 20 HB3 -0.03 -0.04 0.08 -0.04 1.41 1.39 1wqcA10 CYS 21 H 0.02 0.37 -0.65 -0.55 8.50 7.69 1wqcA10 CYS 21 HA 0.04 0.04 0.36 -0.75 4.58 4.28 1wqcA10 CYS 21 HB2 0.04 0.06 0.19 -0.04 2.97 3.21 1wqcA10 CYS 21 HB3 0.03 -0.09 0.17 -0.04 2.97 3.04 1wqcA10 LYS 22 H 0.05 0.13 -0.07 -0.55 8.42 7.97 1wqcA10 LYS 22 HA 0.03 0.21 0.76 -0.75 4.32 4.56 1wqcA10 LYS 22 HB2 0.03 -0.03 0.06 -0.04 1.87 1.89 1wqcA10 LYS 22 HB3 0.03 -0.01 0.14 -0.04 1.79 1.91 1wqcA10 LYS 22 HG2 0.02 0.08 -0.09 -0.04 1.46 1.44 1wqcA10 LYS 22 HG3 0.02 -0.05 -0.02 -0.04 1.46 1.37 1wqcA10 LYS 22 HD2 0.01 -0.04 0.01 -0.04 1.69 1.63 1wqcA10 LYS 22 HD3 0.01 -0.01 0.04 -0.04 1.68 1.69 1wqcA10 LYS 22 HE2 0.02 0.06 0.01 -0.04 2.99 3.04 1wqcA10 LYS 22 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 1wqcA10 HIS 23 H 0.12 0.14 -0.63 -0.55 8.41 7.50 1wqcA10 HIS 23 HA -0.00 0.18 0.84 -0.75 4.63 4.90 1wqcA10 HIS 23 HB2 -0.00 -0.03 0.00 -0.04 3.26 3.19 1wqcA10 HIS 23 HB3 -0.01 0.12 0.15 -0.04 3.20 3.42 1wqcA10 HIS 23 HD2 -0.00 -0.02 -0.03 -0.04 6.97 6.86 1wqcA10 HIS 23 HE1 -0.01 -0.18 -0.19 -0.04 7.75 7.32 1wqcA10 PRO 24 HA -0.02 0.15 0.48 -0.51 4.44 4.54 1wqcA10 PRO 24 HB2 -0.11 0.00 0.04 -0.04 2.28 2.17 1wqcA10 PRO 24 HB3 -0.10 0.05 0.04 -0.04 2.02 1.97 1wqcA10 PRO 24 HG2 -0.38 -0.04 0.13 -0.04 2.03 1.69 1wqcA10 PRO 24 HG3 -0.20 0.04 0.08 -0.04 2.03 1.91 1wqcA10 PRO 24 HD2 -1.28 0.05 0.12 -0.04 3.68 2.52 1wqcA10 PRO 24 HD3 -0.26 0.21 0.20 -0.04 3.65 3.75 1wqcA10 VAL 25 H 0.13 0.37 0.12 -0.55 8.24 8.31 1wqcA10 VAL 25 HA 0.23 -0.06 0.26 -0.75 4.13 3.80 1wqcA10 VAL 25 HB 0.04 0.03 0.17 -0.04 2.12 2.32 1wqcA10 VAL 25 HG13 0.02 -0.02 -0.09 -0.04 0.97 0.84 1wqcA10 VAL 25 HG23 0.04 0.02 0.06 -0.04 0.95 1.04 1wqcA10 GLU 26 H 0.19 0.09 0.21 -0.55 8.60 8.54 1wqcA10 GLU 26 HA 0.05 0.00 0.22 -0.75 4.29 3.81 1wqcA10 GLU 26 HB2 0.03 0.18 -0.30 -0.04 2.09 1.96 1wqcA10 GLU 26 HB3 0.02 -0.01 0.09 -0.04 1.99 2.05 1wqcA10 GLU 26 HG2 0.05 -0.03 -0.02 -0.04 2.34 2.29 1wqcA10 GLU 26 HG3 0.03 -0.01 -0.10 -0.04 2.34 2.22