============================================================================= 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 -2.885 2.010 -3.518 -99.200 -91.000 HIS 11 0.900 -2.328 5.983 7.113 -99.200 -91.000 HIS 23 0.900 2.532 -4.294 6.254 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wqcA19 ASP 1 HA 0.05 -0.02 0.22 -0.75 4.63 4.12 1wqcA19 ASP 1 HB2 0.02 0.01 0.09 -0.04 2.71 2.79 1wqcA19 ASP 1 HB3 0.03 0.03 -0.01 -0.04 2.70 2.70 1wqcA19 PRO 2 HA 0.03 0.08 0.41 -0.51 4.44 4.45 1wqcA19 PRO 2 HB2 0.03 0.05 -0.03 -0.04 2.28 2.28 1wqcA19 PRO 2 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 1wqcA19 PRO 2 HG2 0.03 0.01 0.09 -0.04 2.03 2.12 1wqcA19 PRO 2 HG3 0.02 0.06 0.07 -0.04 2.03 2.15 1wqcA19 PRO 2 HD2 0.03 0.26 0.20 -0.04 3.68 4.13 1wqcA19 PRO 2 HD3 0.02 0.10 0.15 -0.04 3.65 3.88 1wqcA19 CYS 3 H 0.05 0.25 -0.12 -0.55 8.50 8.12 1wqcA19 CYS 3 HA 0.06 0.09 0.34 -0.75 4.58 4.32 1wqcA19 CYS 3 HB2 0.04 0.06 0.11 -0.04 2.97 3.14 1wqcA19 CYS 3 HB3 0.06 -0.07 0.09 -0.04 2.97 3.01 1wqcA19 TYR 4 H 0.17 0.19 -0.16 -0.55 8.29 7.94 1wqcA19 TYR 4 HA 0.01 0.02 0.34 -0.75 4.56 4.18 1wqcA19 TYR 4 HB2 -0.00 0.03 0.08 -0.04 3.06 3.13 1wqcA19 TYR 4 HB3 0.00 0.08 0.07 -0.04 2.98 3.09 1wqcA19 TYR 4 HD2 0.00 -0.01 -0.04 -0.04 7.15 7.06 1wqcA19 TYR 4 HE2 0.00 -0.06 -0.08 -0.04 6.85 6.67 1wqcA19 GLU 5 H 0.10 0.37 -0.18 -0.55 8.60 8.35 1wqcA19 GLU 5 HA -0.09 -0.01 0.33 -0.75 4.29 3.76 1wqcA19 GLU 5 HB2 0.02 0.04 0.17 -0.04 2.09 2.29 1wqcA19 GLU 5 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.94 1wqcA19 GLU 5 HG2 0.01 -0.06 0.05 -0.04 2.34 2.30 1wqcA19 GLU 5 HG3 0.05 0.23 0.08 -0.04 2.34 2.66 1wqcA19 VAL 6 H 0.02 0.58 -0.53 -0.55 8.24 7.77 1wqcA19 VAL 6 HA -0.00 -0.00 0.48 -0.75 4.13 3.85 1wqcA19 VAL 6 HB 0.04 0.22 0.23 -0.04 2.12 2.57 1wqcA19 VAL 6 HG13 0.04 -0.03 -0.08 -0.04 0.97 0.86 1wqcA19 VAL 6 HG23 0.02 -0.07 -0.04 -0.04 0.95 0.82 1wqcA19 CYS 7 H 0.01 0.51 0.07 -0.55 8.50 8.54 1wqcA19 CYS 7 HA 0.12 -0.04 0.42 -0.75 4.58 4.32 1wqcA19 CYS 7 HB2 0.07 0.07 0.12 -0.04 2.97 3.19 1wqcA19 CYS 7 HB3 -0.07 0.03 0.06 -0.04 2.97 2.95 1wqcA19 LEU 8 H -0.23 0.77 -0.03 -0.55 8.37 8.33 1wqcA19 LEU 8 HA -0.17 0.02 0.42 -0.75 4.35 3.87 1wqcA19 LEU 8 HB2 -0.25 0.02 0.08 -0.04 1.64 1.45 1wqcA19 LEU 8 HB3 -0.16 -0.00 -0.05 -0.04 1.64 1.39 1wqcA19 LEU 8 HG -1.11 -0.03 -0.03 -0.04 1.64 0.43 1wqcA19 LEU 8 HD13 -0.21 -0.03 -0.05 -0.04 0.93 0.60 1wqcA19 LEU 8 HD23 -0.20 -0.02 0.05 -0.04 0.89 0.68 1wqcA19 GLN 9 H -0.07 0.48 -0.20 -0.55 8.47 8.14 1wqcA19 GLN 9 HA -0.05 -0.03 0.42 -0.75 4.36 3.95 1wqcA19 GLN 9 HB2 -0.04 -0.09 0.06 -0.04 2.15 2.05 1wqcA19 GLN 9 HB3 -0.04 -0.04 0.14 -0.04 2.02 2.05 1wqcA19 GLN 9 HG2 -0.03 0.17 0.39 -0.04 2.40 2.89 1wqcA19 GLN 9 HG3 -0.03 0.03 0.08 -0.04 2.39 2.43 1wqcA19 GLN 9 HE21 0.00 0.02 0.11 -0.04 6.97 7.06 1wqcA19 GLN 9 HE22 -0.00 -0.07 0.01 -0.04 7.69 7.58 1wqcA19 GLN 10 H -0.03 0.43 -0.19 -0.55 8.47 8.14 1wqcA19 GLN 10 HA -0.16 -0.03 0.52 -0.75 4.36 3.94 1wqcA19 GLN 10 HB2 0.11 -0.00 0.28 -0.04 2.15 2.50 1wqcA19 GLN 10 HB3 -0.50 -0.10 0.06 -0.04 2.02 1.43 1wqcA19 GLN 10 HG2 -0.07 -0.05 0.03 -0.04 2.40 2.27 1wqcA19 GLN 10 HG3 0.01 0.21 0.09 -0.04 2.39 2.66 1wqcA19 GLN 10 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 1wqcA19 GLN 10 HE22 0.05 -0.04 -0.02 -0.04 7.69 7.64 1wqcA19 HIS 11 H 0.13 0.29 0.19 -0.55 8.41 8.48 1wqcA19 HIS 11 HA -0.02 0.17 0.80 -0.75 4.63 4.83 1wqcA19 HIS 11 HB2 -0.00 -0.08 -0.02 -0.04 3.26 3.12 1wqcA19 HIS 11 HB3 -0.00 -0.05 0.11 -0.04 3.20 3.22 1wqcA19 HIS 11 HD2 0.00 -0.00 -0.03 -0.04 6.97 6.89 1wqcA19 HIS 11 HE1 0.01 0.00 -0.02 -0.04 7.75 7.69 1wqcA19 GLY 12 H 0.12 0.09 0.04 -0.55 8.43 8.13 1wqcA19 GLY 12 HA2 -0.00 0.26 0.90 -0.51 4.01 4.65 1wqcA19 GLY 12 HA3 0.02 0.00 0.34 -0.51 4.01 3.87 1wqcA19 ASN 13 H 0.00 0.33 -0.05 -0.55 8.53 8.26 1wqcA19 ASN 13 HA 0.06 0.17 0.84 -0.75 4.76 5.07 1wqcA19 ASN 13 HB2 0.06 0.10 -0.09 -0.04 2.88 2.91 1wqcA19 ASN 13 HB3 0.08 -0.35 0.02 -0.04 2.79 2.49 1wqcA19 ASN 13 HD21 -0.02 -0.01 -0.11 -0.04 7.03 6.85 1wqcA19 ASN 13 HD22 -0.05 0.08 -0.08 -0.04 7.74 7.64 1wqcA19 VAL 14 H 0.09 -0.02 0.08 -0.55 8.24 7.84 1wqcA19 VAL 14 HA 0.36 0.28 0.79 -0.75 4.13 4.80 1wqcA19 VAL 14 HB 0.06 -0.14 0.17 -0.04 2.12 2.18 1wqcA19 VAL 14 HG13 -0.01 0.03 -0.03 -0.04 0.97 0.91 1wqcA19 VAL 14 HG23 0.16 0.10 -0.29 -0.04 0.95 0.88 1wqcA19 LYS 15 H 0.02 0.22 0.18 -0.55 8.42 8.28 1wqcA19 LYS 15 HA -0.05 0.15 0.48 -0.75 4.32 4.14 1wqcA19 LYS 15 HB2 -0.02 0.09 0.04 -0.04 1.87 1.94 1wqcA19 LYS 15 HB3 -0.02 0.07 0.13 -0.04 1.79 1.93 1wqcA19 LYS 15 HG2 0.01 -0.28 0.20 -0.04 1.46 1.34 1wqcA19 LYS 15 HG3 -0.00 0.09 -0.01 -0.04 1.46 1.50 1wqcA19 LYS 15 HD2 -0.00 0.03 0.07 -0.04 1.69 1.74 1wqcA19 LYS 15 HD3 0.01 0.01 0.07 -0.04 1.68 1.73 1wqcA19 LYS 15 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 1wqcA19 LYS 15 HE3 -0.01 0.03 0.02 -0.04 2.99 2.99 1wqcA19 GLU 16 H 0.01 0.01 -0.06 -0.55 8.60 8.02 1wqcA19 GLU 16 HA -0.01 0.16 0.38 -0.75 4.29 4.07 1wqcA19 GLU 16 HB2 0.00 0.12 -0.06 -0.04 2.09 2.11 1wqcA19 GLU 16 HB3 0.00 0.09 0.08 -0.04 1.99 2.12 1wqcA19 GLU 16 HG2 0.04 -0.42 0.09 -0.04 2.34 2.02 1wqcA19 GLU 16 HG3 0.01 0.17 0.03 -0.04 2.34 2.51 1wqcA19 CYS 17 H 0.05 -0.05 -0.26 -0.55 8.50 7.69 1wqcA19 CYS 17 HA -0.01 0.15 0.34 -0.75 4.58 4.31 1wqcA19 CYS 17 HB2 0.11 -0.14 -0.07 -0.04 2.97 2.83 1wqcA19 CYS 17 HB3 0.21 0.10 -0.18 -0.04 2.97 3.05 1wqcA19 GLU 18 H 0.00 0.47 -0.23 -0.55 8.60 8.29 1wqcA19 GLU 18 HA -0.08 0.01 0.34 -0.75 4.29 3.81 1wqcA19 GLU 18 HB2 -0.11 -0.02 0.27 -0.04 2.09 2.19 1wqcA19 GLU 18 HB3 -0.13 -0.00 -0.01 -0.04 1.99 1.80 1wqcA19 GLU 18 HG2 -0.56 -0.08 0.05 -0.04 2.34 1.71 1wqcA19 GLU 18 HG3 -0.38 -0.08 -0.10 -0.04 2.34 1.74 1wqcA19 GLU 19 H -0.06 0.56 -0.12 -0.55 8.60 8.43 1wqcA19 GLU 19 HA -0.06 0.06 0.47 -0.75 4.29 4.01 1wqcA19 GLU 19 HB2 -0.04 -0.03 0.07 -0.04 2.09 2.05 1wqcA19 GLU 19 HB3 -0.04 -0.04 0.13 -0.04 1.99 1.99 1wqcA19 GLU 19 HG2 -0.03 -0.05 0.03 -0.04 2.34 2.25 1wqcA19 GLU 19 HG3 -0.04 0.17 0.13 -0.04 2.34 2.56 1wqcA19 ALA 20 H -0.09 0.30 -0.43 -0.55 8.40 7.63 1wqcA19 ALA 20 HA -0.20 0.05 0.55 -0.75 4.34 3.98 1wqcA19 ALA 20 HB3 -0.09 -0.04 0.11 -0.04 1.41 1.34 1wqcA19 CYS 21 H -0.16 0.33 -0.60 -0.55 8.50 7.52 1wqcA19 CYS 21 HA -0.16 -0.02 0.34 -0.75 4.58 3.98 1wqcA19 CYS 21 HB2 -0.05 0.08 0.16 -0.04 2.97 3.11 1wqcA19 CYS 21 HB3 -0.07 0.02 0.04 -0.04 2.97 2.92 1wqcA19 LYS 22 H -0.17 0.21 -0.56 -0.55 8.42 7.34 1wqcA19 LYS 22 HA 0.04 0.18 0.77 -0.75 4.32 4.56 1wqcA19 LYS 22 HB2 0.00 -0.01 0.11 -0.04 1.87 1.93 1wqcA19 LYS 22 HB3 -0.00 -0.01 -0.00 -0.04 1.79 1.73 1wqcA19 LYS 22 HG2 -0.04 -0.04 -0.07 -0.04 1.46 1.26 1wqcA19 LYS 22 HG3 -0.06 0.17 -0.04 -0.04 1.46 1.48 1wqcA19 LYS 22 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 1wqcA19 LYS 22 HD3 -0.03 -0.02 -0.00 -0.04 1.68 1.59 1wqcA19 LYS 22 HE2 -0.01 0.03 -0.05 -0.04 2.99 2.92 1wqcA19 LYS 22 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.90 1wqcA19 HIS 23 H -0.67 0.65 -0.36 -0.55 8.41 7.49 1wqcA19 HIS 23 HA -0.00 -0.01 0.33 -0.75 4.63 4.19 1wqcA19 HIS 23 HB2 -0.00 -0.07 0.08 -0.04 3.26 3.24 1wqcA19 HIS 23 HB3 -0.00 -0.06 0.05 -0.04 3.20 3.14 1wqcA19 HIS 23 HD2 -0.01 -0.13 0.03 -0.04 6.97 6.81 1wqcA19 HIS 23 HE1 0.01 -0.03 0.01 -0.04 7.75 7.70 1wqcA19 PRO 24 HA 0.03 0.12 0.53 -0.51 4.44 4.61 1wqcA19 PRO 24 HB2 0.01 -0.01 0.11 -0.04 2.28 2.36 1wqcA19 PRO 24 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 1wqcA19 PRO 24 HG2 0.01 -0.04 0.08 -0.04 2.03 2.05 1wqcA19 PRO 24 HG3 0.00 0.02 0.05 -0.04 2.03 2.05 1wqcA19 PRO 24 HD2 0.02 0.00 0.08 -0.04 3.68 3.74 1wqcA19 PRO 24 HD3 -0.01 0.17 -0.09 -0.04 3.65 3.68 1wqcA19 VAL 25 H 0.04 0.41 0.32 -0.55 8.24 8.46 1wqcA19 VAL 25 HA 0.02 -0.07 0.32 -0.75 4.13 3.65 1wqcA19 VAL 25 HB 0.01 0.07 0.12 -0.04 2.12 2.29 1wqcA19 VAL 25 HG13 0.01 0.00 0.07 -0.04 0.97 1.01 1wqcA19 VAL 25 HG23 0.00 -0.02 -0.07 -0.04 0.95 0.82 1wqcA19 GLU 26 H 0.01 0.05 0.11 -0.55 8.60 8.22 1wqcA19 GLU 26 HA 0.01 0.16 0.47 -0.75 4.29 4.18 1wqcA19 GLU 26 HB2 0.01 -0.04 0.06 -0.04 2.09 2.07 1wqcA19 GLU 26 HB3 0.01 0.15 -0.20 -0.04 1.99 1.90 1wqcA19 GLU 26 HG2 0.01 0.19 -0.02 -0.04 2.34 2.47 1wqcA19 GLU 26 HG3 0.01 -0.07 0.07 -0.04 2.34 2.31