============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 7 0.840 23.059 6.366 28.075 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dhgA1 ALA 1 HA 0.08 -0.11 0.21 -0.75 4.34 3.76 1dhgA1 ALA 1 HB3 -0.07 -0.03 -0.01 -0.04 1.41 1.26 1dhgA1 ASN 2 H 0.10 0.04 0.08 -0.55 8.53 8.20 1dhgA1 ASN 2 HA 0.03 0.15 0.66 -0.75 4.76 4.84 1dhgA1 ASN 2 HB2 0.05 -0.03 0.06 -0.04 2.88 2.91 1dhgA1 ASN 2 HB3 0.03 0.03 0.10 -0.04 2.79 2.90 1dhgA1 ASN 2 HD21 0.03 0.03 -0.01 -0.04 7.03 7.04 1dhgA1 ASN 2 HD22 0.05 -0.04 0.04 -0.04 7.74 7.75 1dhgA1 GLU 3 H 0.02 0.10 0.14 -0.55 8.60 8.32 1dhgA1 GLU 3 HA 0.03 0.07 0.27 -0.75 4.29 3.90 1dhgA1 GLU 3 HB2 0.01 -0.09 0.08 -0.04 2.09 2.05 1dhgA1 GLU 3 HB3 0.02 -0.03 0.13 -0.04 1.99 2.06 1dhgA1 GLU 3 HG2 0.01 -0.01 -0.15 -0.04 2.34 2.15 1dhgA1 GLU 3 HG3 0.01 0.15 -0.06 -0.04 2.34 2.40 1dhgA1 GLY 4 H 0.03 0.74 0.26 -0.55 8.43 8.92 1dhgA1 GLY 4 HA2 0.02 0.01 0.38 -0.51 4.01 3.91 1dhgA1 GLY 4 HA3 0.02 0.11 0.68 -0.51 4.01 4.31 1dhgA1 ASP 5 H 0.07 0.34 -0.46 -0.55 8.40 7.80 1dhgA1 ASP 5 HA 0.01 0.02 0.39 -0.75 4.63 4.30 1dhgA1 ASP 5 HB2 0.24 0.14 0.04 -0.04 2.71 3.09 1dhgA1 ASP 5 HB3 0.08 -0.04 -0.01 -0.04 2.70 2.69 1dhgA1 VAL 6 H -0.08 0.09 0.24 -0.55 8.24 7.94 1dhgA1 VAL 6 HA 0.09 0.32 1.13 -0.75 4.13 4.92 1dhgA1 VAL 6 HB -0.05 -0.13 0.16 -0.04 2.12 2.06 1dhgA1 VAL 6 HG13 0.01 0.02 -0.14 -0.04 0.97 0.81 1dhgA1 VAL 6 HG23 0.00 0.02 -0.04 -0.04 0.95 0.89 1dhgA1 TYR 7 H 0.20 0.66 0.33 -0.55 8.29 8.93 1dhgA1 TYR 7 HA 0.00 0.34 1.08 -0.75 4.56 5.22 1dhgA1 TYR 7 HB2 0.00 -0.03 -0.04 -0.04 3.06 2.95 1dhgA1 TYR 7 HB3 0.00 -0.02 -0.20 -0.04 2.98 2.72 1dhgA1 TYR 7 HD2 0.00 0.04 -0.56 -0.04 7.15 6.59 1dhgA1 TYR 7 HE2 0.00 0.02 -0.12 -0.04 6.85 6.71 1dhgA1 LYS 8 H 0.05 0.65 0.29 -0.55 8.42 8.85 1dhgA1 LYS 8 HA 0.05 0.36 1.06 -0.75 4.32 5.03 1dhgA1 LYS 8 HB2 0.01 0.00 -0.12 -0.04 1.87 1.72 1dhgA1 LYS 8 HB3 0.00 -0.01 0.00 -0.04 1.79 1.75 1dhgA1 LYS 8 HG2 0.01 -0.10 -0.44 -0.04 1.46 0.89 1dhgA1 LYS 8 HG3 0.02 0.10 -0.22 -0.04 1.46 1.31 1dhgA1 LYS 8 HD2 0.00 0.00 -0.11 -0.04 1.69 1.54 1dhgA1 LYS 8 HD3 0.00 -0.02 -0.13 -0.04 1.68 1.49 1dhgA1 LYS 8 HE2 0.01 -0.04 -0.10 -0.04 2.99 2.81 1dhgA1 LYS 8 HE3 0.01 0.16 -0.10 -0.04 2.99 3.01 1dhgA1 CYS 9 H 0.03 0.62 0.14 -0.55 8.50 8.74 1dhgA1 CYS 9 HA 0.04 0.18 0.83 -0.75 4.58 4.87 1dhgA1 CYS 9 HB2 0.03 0.09 -0.02 -0.04 2.97 3.03 1dhgA1 CYS 9 HB3 0.02 0.00 0.20 -0.04 2.97 3.15 1dhgA1 GLU 10 H 0.02 0.28 0.10 -0.55 8.60 8.46 1dhgA1 GLU 10 HA 0.01 0.11 0.29 -0.75 4.29 3.95 1dhgA1 GLU 10 HB2 0.01 0.03 0.09 -0.04 2.09 2.18 1dhgA1 GLU 10 HB3 0.01 0.05 0.09 -0.04 1.99 2.10 1dhgA1 GLU 10 HG2 0.01 0.01 -0.04 -0.04 2.34 2.28 1dhgA1 GLU 10 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 1dhgA1 LEU 11 H 0.01 0.02 -0.35 -0.55 8.37 7.51 1dhgA1 LEU 11 HA 0.01 0.20 0.60 -0.75 4.35 4.40 1dhgA1 LEU 11 HB2 0.01 -0.04 0.01 -0.04 1.64 1.57 1dhgA1 LEU 11 HB3 0.01 0.04 0.05 -0.04 1.64 1.69 1dhgA1 LEU 11 HG 0.01 -0.09 -0.02 -0.04 1.64 1.50 1dhgA1 LEU 11 HD13 0.01 0.02 0.04 -0.04 0.93 0.96 1dhgA1 LEU 11 HD23 0.01 0.02 -0.05 -0.04 0.89 0.83 1dhgA1 CYS 12 H 0.01 0.03 -0.07 -0.55 8.50 7.92 1dhgA1 CYS 12 HA 0.01 0.27 0.78 -0.75 4.58 4.89 1dhgA1 CYS 12 HB2 0.01 0.05 0.14 -0.04 2.97 3.13 1dhgA1 CYS 12 HB3 0.01 -0.01 -0.14 -0.04 2.97 2.78 1dhgA1 GLY 13 H 0.01 0.36 0.11 -0.55 8.43 8.36 1dhgA1 GLY 13 HA2 0.01 0.04 0.27 -0.51 4.01 3.82 1dhgA1 GLY 13 HA3 0.01 0.08 0.32 -0.51 4.01 3.91 1dhgA1 GLN 14 H 0.01 -0.04 -0.25 -0.55 8.47 7.65 1dhgA1 GLN 14 HA 0.01 0.12 0.52 -0.75 4.36 4.26 1dhgA1 GLN 14 HB2 0.01 0.04 0.03 -0.04 2.15 2.18 1dhgA1 GLN 14 HB3 0.02 -0.12 0.06 -0.04 2.02 1.93 1dhgA1 GLN 14 HG2 0.02 -0.02 -0.27 -0.04 2.40 2.09 1dhgA1 GLN 14 HG3 0.01 0.07 -0.00 -0.04 2.39 2.43 1dhgA1 GLN 14 HE21 0.00 -0.00 -0.02 -0.04 6.97 6.91 1dhgA1 GLN 14 HE22 0.01 -0.06 -0.06 -0.04 7.69 7.54 1dhgA1 VAL 15 H 0.02 0.21 0.24 -0.55 8.24 8.16 1dhgA1 VAL 15 HA 0.04 0.31 1.09 -0.75 4.13 4.82 1dhgA1 VAL 15 HB 0.02 -0.03 0.10 -0.04 2.12 2.16 1dhgA1 VAL 15 HG13 0.02 0.00 -0.13 -0.04 0.97 0.82 1dhgA1 VAL 15 HG23 0.01 0.04 -0.12 -0.04 0.95 0.84 1dhgA1 VAL 16 H 0.07 0.65 0.34 -0.55 8.24 8.75 1dhgA1 VAL 16 HA 0.03 0.18 0.88 -0.75 4.13 4.47 1dhgA1 VAL 16 HB 0.02 0.02 0.02 -0.04 2.12 2.15 1dhgA1 VAL 16 HG13 0.02 -0.00 -0.26 -0.04 0.97 0.69 1dhgA1 VAL 16 HG23 0.05 0.01 -0.17 -0.04 0.95 0.79 1dhgA1 LYS 17 H 0.03 0.21 0.15 -0.55 8.42 8.26 1dhgA1 LYS 17 HA 0.07 0.30 0.94 -0.75 4.32 4.88 1dhgA1 LYS 17 HB2 0.03 -0.02 -0.07 -0.04 1.87 1.76 1dhgA1 LYS 17 HB3 0.02 -0.05 0.06 -0.04 1.79 1.78 1dhgA1 LYS 17 HG2 0.03 0.03 -0.26 -0.04 1.46 1.22 1dhgA1 LYS 17 HG3 0.03 0.14 -0.09 -0.04 1.46 1.50 1dhgA1 LYS 17 HD2 0.02 -0.03 -0.05 -0.04 1.69 1.59 1dhgA1 LYS 17 HD3 0.02 -0.05 -0.08 -0.04 1.68 1.53 1dhgA1 LYS 17 HE2 0.01 0.00 -0.02 -0.04 2.99 2.95 1dhgA1 LYS 17 HE3 0.01 0.06 -0.00 -0.04 2.99 3.02 1dhgA1 VAL 18 H 0.08 0.66 0.11 -0.55 8.24 8.54 1dhgA1 VAL 18 HA 0.02 0.04 0.55 -0.75 4.13 3.98 1dhgA1 VAL 18 HB 0.06 -0.01 0.12 -0.04 2.12 2.25 1dhgA1 VAL 18 HG13 0.01 -0.00 -0.46 -0.04 0.97 0.48 1dhgA1 VAL 18 HG23 0.05 0.03 -0.13 -0.04 0.95 0.85 1dhgA1 LEU 19 H 0.01 0.15 0.21 -0.55 8.37 8.19 1dhgA1 LEU 19 HA 0.01 0.13 0.71 -0.75 4.35 4.45 1dhgA1 LEU 19 HB2 0.00 -0.02 0.13 -0.04 1.64 1.71 1dhgA1 LEU 19 HB3 0.01 0.01 0.06 -0.04 1.64 1.67 1dhgA1 LEU 19 HG 0.01 0.13 0.05 -0.04 1.64 1.79 1dhgA1 LEU 19 HD13 0.00 -0.01 0.03 -0.04 0.93 0.92 1dhgA1 LEU 19 HD23 0.01 0.00 -0.09 -0.04 0.89 0.77 1dhgA1 GLU 20 H 0.00 0.13 0.08 -0.55 8.60 8.26 1dhgA1 GLU 20 HA 0.00 0.16 0.89 -0.75 4.29 4.58 1dhgA1 GLU 20 HB2 -0.00 -0.05 0.09 -0.04 2.09 2.09 1dhgA1 GLU 20 HB3 -0.00 0.12 -0.04 -0.04 1.99 2.02 1dhgA1 GLU 20 HG2 0.00 -0.06 -0.21 -0.04 2.34 2.03 1dhgA1 GLU 20 HG3 -0.00 -0.00 -0.03 -0.04 2.34 2.27 1dhgA1 GLU 21 H 0.00 0.10 0.09 -0.55 8.60 8.24 1dhgA1 GLU 21 HA -0.00 0.17 0.39 -0.75 4.29 4.10 1dhgA1 GLU 21 HB2 0.01 -0.17 0.14 -0.04 2.09 2.04 1dhgA1 GLU 21 HB3 0.00 -0.05 0.10 -0.04 1.99 2.01 1dhgA1 GLU 21 HG2 0.00 0.04 -0.21 -0.04 2.34 2.13 1dhgA1 GLU 21 HG3 0.01 0.41 0.12 -0.04 2.34 2.84 1dhgA1 GLY 22 H -0.02 0.53 0.29 -0.55 8.43 8.68 1dhgA1 GLY 22 HA2 -0.01 0.08 0.73 -0.51 4.01 4.30 1dhgA1 GLY 22 HA3 -0.02 -0.02 0.28 -0.51 4.01 3.74 1dhgA1 GLY 23 H -0.01 0.07 0.15 -0.55 8.43 8.08 1dhgA1 GLY 23 HA2 -0.01 0.21 0.59 -0.51 4.01 4.29 1dhgA1 GLY 23 HA3 -0.01 -0.04 0.32 -0.51 4.01 3.77 1dhgA1 GLY 24 H -0.03 -0.04 -0.09 -0.55 8.43 7.73 1dhgA1 GLY 24 HA2 -0.02 0.07 0.50 -0.51 4.01 4.04 1dhgA1 GLY 24 HA3 -0.03 -0.01 0.25 -0.51 4.01 3.71 1dhgA1 THR 25 H -0.03 0.09 0.14 -0.55 8.28 7.93 1dhgA1 THR 25 HA -0.08 0.18 0.70 -0.75 4.39 4.44 1dhgA1 THR 25 HB -0.02 -0.05 0.07 -0.04 4.32 4.27 1dhgA1 THR 25 HG23 -0.02 0.02 -0.10 -0.04 1.22 1.08 1dhgA1 LEU 26 H -0.20 0.18 0.11 -0.55 8.37 7.92 1dhgA1 LEU 26 HA -0.10 0.06 0.42 -0.75 4.35 3.97 1dhgA1 LEU 26 HB2 -0.36 -0.01 0.09 -0.04 1.64 1.31 1dhgA1 LEU 26 HB3 -0.15 0.01 -0.11 -0.04 1.64 1.35 1dhgA1 LEU 26 HG -0.36 0.09 -0.03 -0.04 1.64 1.31 1dhgA1 LEU 26 HD13 -0.49 -0.01 -0.14 -0.04 0.93 0.26 1dhgA1 LEU 26 HD23 -0.11 0.00 -0.11 -0.04 0.89 0.63 1dhgA1 VAL 27 H -0.04 0.21 0.20 -0.55 8.24 8.06 1dhgA1 VAL 27 HA -0.01 0.23 0.84 -0.75 4.13 4.43 1dhgA1 VAL 27 HB -0.02 -0.01 -0.01 -0.04 2.12 2.04 1dhgA1 VAL 27 HG13 -0.00 -0.01 -0.39 -0.04 0.97 0.52 1dhgA1 VAL 27 HG23 -0.01 0.04 -0.29 -0.04 0.95 0.65 1dhgA1 CYS 28 H 0.00 0.84 0.18 -0.55 8.50 8.98 1dhgA1 CYS 28 HA -0.00 0.08 0.56 -0.75 4.58 4.46 1dhgA1 CYS 28 HB2 0.01 0.11 -0.25 -0.04 2.97 2.79 1dhgA1 CYS 28 HB3 0.01 -0.03 -0.06 -0.04 2.97 2.85 1dhgA1 CYS 29 H 0.00 0.20 0.11 -0.55 8.50 8.27 1dhgA1 CYS 29 HA 0.00 0.08 0.33 -0.75 4.58 4.23 1dhgA1 CYS 29 HB2 0.01 0.06 -0.13 -0.04 2.97 2.86 1dhgA1 CYS 29 HB3 0.01 0.06 0.22 -0.04 2.97 3.22 1dhgA1 GLY 30 H 0.00 0.02 -0.34 -0.55 8.43 7.57 1dhgA1 GLY 30 HA2 0.00 -0.00 0.20 -0.51 4.01 3.70 1dhgA1 GLY 30 HA3 0.00 0.10 0.30 -0.51 4.01 3.90 1dhgA1 GLU 31 H 0.01 0.49 -0.59 -0.55 8.60 7.95 1dhgA1 GLU 31 HA 0.01 0.19 0.98 -0.75 4.29 4.70 1dhgA1 GLU 31 HB2 0.01 -0.02 0.03 -0.04 2.09 2.07 1dhgA1 GLU 31 HB3 0.01 0.03 0.07 -0.04 1.99 2.06 1dhgA1 GLU 31 HG2 0.01 0.12 -0.17 -0.04 2.34 2.25 1dhgA1 GLU 31 HG3 0.01 -0.04 -0.02 -0.04 2.34 2.25 1dhgA1 ASP 32 H 0.01 0.12 0.14 -0.55 8.40 8.12 1dhgA1 ASP 32 HA 0.01 0.12 0.55 -0.75 4.63 4.56 1dhgA1 ASP 32 HB2 0.03 -0.06 0.12 -0.04 2.71 2.76 1dhgA1 ASP 32 HB3 0.04 0.14 0.02 -0.04 2.70 2.86 1dhgA1 MET 33 H 0.03 0.63 0.29 -0.55 8.47 8.87 1dhgA1 MET 33 HA 0.07 0.03 0.54 -0.75 4.52 4.40 1dhgA1 MET 33 HB2 0.08 -0.00 -0.08 -0.04 2.15 2.11 1dhgA1 MET 33 HB3 0.20 -0.03 -0.24 -0.04 2.03 1.92 1dhgA1 MET 33 HG2 0.05 -0.06 -0.28 -0.04 2.63 2.30 1dhgA1 MET 33 HG3 0.02 -0.02 -0.38 -0.04 2.56 2.14 1dhgA1 MET 33 HE3 0.05 -0.05 -0.32 -0.04 2.10 1.74 1dhgA1 VAL 34 H 0.08 0.67 0.37 -0.55 8.24 8.81 1dhgA1 VAL 34 HA 0.07 0.13 0.80 -0.75 4.13 4.38 1dhgA1 VAL 34 HB -0.00 -0.05 0.11 -0.04 2.12 2.13 1dhgA1 VAL 34 HG13 -0.02 0.06 -0.03 -0.04 0.97 0.93 1dhgA1 VAL 34 HG23 0.02 0.00 0.06 -0.04 0.95 0.99 1dhgA1 LYS 35 H -0.09 0.14 0.18 -0.55 8.42 8.10 1dhgA1 LYS 35 HA -1.13 0.14 0.61 -0.75 4.32 3.18 1dhgA1 LYS 35 HB2 -0.39 0.02 0.12 -0.04 1.87 1.58 1dhgA1 LYS 35 HB3 -0.18 -0.00 0.17 -0.04 1.79 1.74 1dhgA1 LYS 35 HG2 -0.23 -0.04 -0.16 -0.04 1.46 0.99 1dhgA1 LYS 35 HG3 -0.54 -0.01 0.06 -0.04 1.46 0.92 1dhgA1 LYS 35 HD2 -0.03 -0.00 0.02 -0.04 1.69 1.64 1dhgA1 LYS 35 HD3 -0.06 0.02 0.02 -0.04 1.68 1.61 1dhgA1 LYS 35 HE2 -0.07 0.01 -0.02 -0.04 2.99 2.87 1dhgA1 LYS 35 HE3 -0.06 -0.04 0.01 -0.04 2.99 2.86 1dhgA1 GLN 36 H -0.33 0.75 0.34 -0.55 8.47 8.69 1dhgA1 GLN 36 HA -0.10 0.17 0.53 -0.75 4.36 4.21 1dhgA1 GLN 36 HB2 -0.09 0.00 0.09 -0.04 2.15 2.11 1dhgA1 GLN 36 HB3 -0.06 -0.01 0.04 -0.04 2.02 1.95 1dhgA1 GLN 36 HG2 -0.09 0.07 -0.16 -0.04 2.40 2.17 1dhgA1 GLN 36 HG3 -0.04 -0.03 -0.15 -0.04 2.39 2.14 1dhgA1 GLN 36 HE21 -0.02 -0.01 -0.07 -0.04 6.97 6.83 1dhgA1 GLN 36 HE22 -0.03 -0.00 -0.06 -0.04 7.69 7.56