============================================================================= 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. TRP 1 1.040 6.519 -6.272 5.706 -99.200 -91.000 TRP6 1 1.020 8.275 -5.367 4.350 -99.200 -91.000 TYR 20 0.840 -7.476 -3.705 3.220 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fu3A12 TRP 1 HA -0.01 -0.10 0.22 -0.75 4.62 3.97 1fu3A12 TRP 1 HB2 -0.01 -0.03 0.05 -0.04 3.23 3.20 1fu3A12 TRP 1 HB3 -0.01 -0.00 0.11 -0.04 3.23 3.28 1fu3A12 TRP 1 HD1 -0.02 0.01 -0.05 -0.04 7.22 7.11 1fu3A12 TRP 1 HE1 -0.02 -0.00 -0.09 -0.04 10.20 10.05 1fu3A12 TRP 1 HE3 -0.01 -0.01 0.02 -0.04 7.59 7.56 1fu3A12 TRP 1 HZ2 -0.01 0.00 -0.06 -0.04 7.44 7.33 1fu3A12 TRP 1 HZ3 -0.01 -0.01 -0.00 -0.04 7.13 7.07 1fu3A12 TRP 1 HH2 -0.01 -0.01 -0.03 -0.04 7.19 7.10 1fu3A12 CYS 2 H -0.51 0.16 0.14 -0.55 8.50 7.74 1fu3A12 CYS 2 HA -0.52 0.38 0.42 -0.75 4.58 4.11 1fu3A12 CYS 2 HB2 -0.17 0.05 0.05 -0.04 2.97 2.86 1fu3A12 CYS 2 HB3 -0.13 0.19 -0.64 -0.04 2.97 2.35 1fu3A12 LYS 3 H -0.26 0.24 -0.02 -0.55 8.42 7.83 1fu3A12 LYS 3 HA -0.23 0.21 0.90 -0.75 4.32 4.46 1fu3A12 LYS 3 HB2 -0.20 -0.11 -0.23 -0.04 1.87 1.29 1fu3A12 LYS 3 HB3 -0.14 0.00 -0.13 -0.04 1.79 1.49 1fu3A12 LYS 3 HG2 -0.19 0.03 -0.06 -0.04 1.46 1.20 1fu3A12 LYS 3 HG3 -0.42 0.14 -0.37 -0.04 1.46 0.77 1fu3A12 LYS 3 HD2 -0.30 -0.00 -0.25 -0.04 1.69 1.09 1fu3A12 LYS 3 HD3 -0.14 -0.10 -0.14 -0.04 1.68 1.27 1fu3A12 LYS 3 HE2 -0.20 0.03 -0.07 -0.04 2.99 2.71 1fu3A12 LYS 3 HE3 -0.17 0.05 -0.08 -0.04 2.99 2.74 1fu3A12 GLN 4 H -0.10 0.18 0.10 -0.55 8.47 8.10 1fu3A12 GLN 4 HA -0.06 0.05 0.35 -0.75 4.36 3.95 1fu3A12 GLN 4 HB2 -0.06 0.06 0.11 -0.04 2.15 2.22 1fu3A12 GLN 4 HB3 -0.05 -0.05 0.03 -0.04 2.02 1.90 1fu3A12 GLN 4 HG2 -0.03 0.09 -0.26 -0.04 2.40 2.15 1fu3A12 GLN 4 HG3 -0.04 0.01 0.00 -0.04 2.39 2.33 1fu3A12 GLN 4 HE21 -0.02 0.01 -0.04 -0.04 6.97 6.88 1fu3A12 GLN 4 HE22 -0.02 0.01 -0.04 -0.04 7.69 7.61 1fu3A12 SER 5 H -0.04 0.16 0.14 -0.55 8.46 8.16 1fu3A12 SER 5 HA -0.04 -0.17 0.12 -0.75 4.49 3.65 1fu3A12 SER 5 HB2 -0.02 -0.20 0.03 -0.04 3.95 3.72 1fu3A12 SER 5 HB3 -0.03 -0.03 0.13 -0.04 3.93 3.95 1fu3A12 GLY 6 H -0.03 -0.12 0.37 -0.55 8.43 8.09 1fu3A12 GLY 6 HA2 -0.01 0.08 0.37 -0.51 4.01 3.94 1fu3A12 GLY 6 HA3 -0.02 0.11 0.73 -0.51 4.01 4.32 1fu3A12 GLU 7 H -0.04 0.29 0.24 -0.55 8.60 8.54 1fu3A12 GLU 7 HA -0.03 0.15 0.59 -0.75 4.29 4.26 1fu3A12 GLU 7 HB2 -0.06 -0.03 0.06 -0.04 2.09 2.02 1fu3A12 GLU 7 HB3 -0.05 0.02 0.14 -0.04 1.99 2.06 1fu3A12 GLU 7 HG2 -0.04 -0.00 -0.11 -0.04 2.34 2.15 1fu3A12 GLU 7 HG3 -0.06 -0.17 0.09 -0.04 2.34 2.16 1fu3A12 MET 8 H -0.02 0.10 0.17 -0.55 8.47 8.17 1fu3A12 MET 8 HA -0.01 0.34 0.64 -0.75 4.52 4.74 1fu3A12 MET 8 HB2 -0.01 -0.05 0.22 -0.04 2.15 2.27 1fu3A12 MET 8 HB3 -0.01 -0.02 0.16 -0.04 2.03 2.12 1fu3A12 MET 8 HG2 -0.00 0.10 0.06 -0.04 2.63 2.75 1fu3A12 MET 8 HG3 -0.00 0.03 0.11 -0.04 2.56 2.65 1fu3A12 MET 8 HE3 0.01 -0.00 -0.02 -0.04 2.10 2.04 1fu3A12 CYS 9 H -0.01 0.35 -0.17 -0.55 8.50 8.12 1fu3A12 CYS 9 HA -0.02 0.19 0.71 -0.75 4.58 4.71 1fu3A12 CYS 9 HB2 -0.01 -0.12 -0.02 -0.04 2.97 2.78 1fu3A12 CYS 9 HB3 -0.03 -0.05 -0.27 -0.04 2.97 2.59 1fu3A12 ASN 10 H 0.01 0.09 -0.05 -0.55 8.53 8.03 1fu3A12 ASN 10 HA 0.02 0.28 0.78 -0.75 4.76 5.09 1fu3A12 ASN 10 HB2 0.03 0.16 -0.37 -0.04 2.88 2.65 1fu3A12 ASN 10 HB3 0.03 -0.40 -0.07 -0.04 2.79 2.31 1fu3A12 ASN 10 HD21 0.02 -0.02 -0.77 -0.04 7.03 6.21 1fu3A12 ASN 10 HD22 0.02 0.02 -0.13 -0.04 7.74 7.61 1fu3A12 LEU 11 H 0.03 0.18 0.11 -0.55 8.37 8.14 1fu3A12 LEU 11 HA 0.04 0.19 0.46 -0.75 4.35 4.28 1fu3A12 LEU 11 HB2 0.02 0.03 0.15 -0.04 1.64 1.80 1fu3A12 LEU 11 HB3 0.03 -0.01 0.05 -0.04 1.64 1.66 1fu3A12 LEU 11 HG 0.03 0.02 0.06 -0.04 1.64 1.71 1fu3A12 LEU 11 HD13 0.02 0.04 0.04 -0.04 0.93 0.99 1fu3A12 LEU 11 HD23 0.01 -0.00 0.03 -0.04 0.89 0.89 1fu3A12 LEU 12 H 0.03 -0.08 -0.05 -0.55 8.37 7.72 1fu3A12 LEU 12 HA 0.05 0.28 0.89 -0.75 4.35 4.81 1fu3A12 LEU 12 HB2 0.03 -0.07 0.08 -0.04 1.64 1.64 1fu3A12 LEU 12 HB3 0.03 0.06 0.01 -0.04 1.64 1.70 1fu3A12 LEU 12 HG 0.03 0.00 -0.39 -0.04 1.64 1.24 1fu3A12 LEU 12 HD13 0.02 0.00 -0.02 -0.04 0.93 0.89 1fu3A12 LEU 12 HD23 0.03 0.02 0.01 -0.04 0.89 0.90 1fu3A12 ASP 13 H 0.04 -0.12 -0.07 -0.55 8.40 7.71 1fu3A12 ASP 13 HA 0.06 0.27 0.62 -0.75 4.63 4.83 1fu3A12 ASP 13 HB2 0.04 -0.10 0.07 -0.04 2.71 2.68 1fu3A12 ASP 13 HB3 0.07 0.05 0.14 -0.04 2.70 2.92 1fu3A12 GLN 14 H 0.04 0.20 -0.78 -0.55 8.47 7.39 1fu3A12 GLN 14 HA 0.00 -0.09 0.55 -0.75 4.36 4.06 1fu3A12 GLN 14 HB2 0.02 0.02 0.09 -0.04 2.15 2.23 1fu3A12 GLN 14 HB3 0.03 0.13 -0.03 -0.04 2.02 2.12 1fu3A12 GLN 14 HG2 -0.06 -0.29 -0.27 -0.04 2.40 1.75 1fu3A12 GLN 14 HG3 0.01 -0.10 -0.14 -0.04 2.39 2.11 1fu3A12 GLN 14 HE21 0.05 0.09 -0.03 -0.04 6.97 7.05 1fu3A12 GLN 14 HE22 -0.04 0.06 -0.01 -0.04 7.69 7.67 1fu3A12 ASN 15 H -0.07 0.07 0.02 -0.55 8.53 8.01 1fu3A12 ASN 15 HA -0.05 0.27 0.75 -0.75 4.76 4.97 1fu3A12 ASN 15 HB2 -0.35 -0.08 -0.03 -0.04 2.88 2.37 1fu3A12 ASN 15 HB3 -0.15 0.11 0.02 -0.04 2.79 2.73 1fu3A12 ASN 15 HD21 0.11 0.20 -0.31 -0.04 7.03 6.99 1fu3A12 ASN 15 HD22 0.17 -0.05 -0.44 -0.04 7.74 7.37 1fu3A12 CYS 16 H -0.12 0.04 -0.20 -0.55 8.50 7.67 1fu3A12 CYS 16 HA -0.14 0.06 0.32 -0.75 4.58 4.07 1fu3A12 CYS 16 HB2 -0.13 0.07 -0.22 -0.04 2.97 2.65 1fu3A12 CYS 16 HB3 -0.08 -0.13 0.05 -0.04 2.97 2.78 1fu3A12 CYS 17 H -0.11 0.27 0.21 -0.55 8.50 8.33 1fu3A12 CYS 17 HA -0.11 0.26 0.61 -0.75 4.58 4.59 1fu3A12 CYS 17 HB2 -0.10 0.10 0.03 -0.04 2.97 2.96 1fu3A12 CYS 17 HB3 -0.06 -0.02 -0.02 -0.04 2.97 2.82 1fu3A12 ASP 18 H -0.07 -0.12 -0.06 -0.55 8.40 7.61 1fu3A12 ASP 18 HA -0.05 0.22 0.49 -0.75 4.63 4.54 1fu3A12 ASP 18 HB2 -0.02 0.02 0.19 -0.04 2.71 2.86 1fu3A12 ASP 18 HB3 -0.03 0.18 -0.10 -0.04 2.70 2.70 1fu3A12 GLY 19 H -0.10 0.08 -0.18 -0.55 8.43 7.69 1fu3A12 GLY 19 HA2 0.06 0.23 0.58 -0.51 4.01 4.37 1fu3A12 GLY 19 HA3 0.02 -0.04 0.41 -0.51 4.01 3.90 1fu3A12 TYR 20 H 0.08 0.06 0.25 -0.55 8.29 8.13 1fu3A12 TYR 20 HA -0.01 0.18 0.54 -0.75 4.56 4.51 1fu3A12 TYR 20 HB2 -0.01 -0.02 -0.25 -0.04 3.06 2.74 1fu3A12 TYR 20 HB3 -0.01 0.02 -0.06 -0.04 2.98 2.90 1fu3A12 TYR 20 HD2 -0.00 -0.09 -0.10 -0.04 7.15 6.92 1fu3A12 TYR 20 HE2 0.00 -0.00 0.01 -0.04 6.85 6.82 1fu3A12 CYS 21 H 0.26 0.28 0.07 -0.55 8.50 8.57 1fu3A12 CYS 21 HA 0.04 0.27 0.87 -0.75 4.58 5.01 1fu3A12 CYS 21 HB2 0.02 -0.19 -0.13 -0.04 2.97 2.63 1fu3A12 CYS 21 HB3 0.07 0.13 0.13 -0.04 2.97 3.26 1fu3A12 ILE 22 H 0.04 0.47 0.13 -0.55 8.25 8.33 1fu3A12 ILE 22 HA 0.02 0.17 0.80 -0.75 4.18 4.42 1fu3A12 ILE 22 HB 0.01 0.01 -0.02 -0.04 1.89 1.85 1fu3A12 ILE 22 HG12 0.02 0.05 0.17 -0.04 1.49 1.68 1fu3A12 ILE 22 HG13 0.01 0.03 -0.03 -0.04 1.21 1.18 1fu3A12 ILE 22 HG23 0.01 -0.00 -0.13 -0.04 0.93 0.77 1fu3A12 ILE 22 HD13 0.04 -0.03 -0.17 -0.04 0.88 0.68 1fu3A12 VAL 23 H 0.01 0.17 0.07 -0.55 8.24 7.95 1fu3A12 VAL 23 HA 0.01 0.03 0.36 -0.75 4.13 3.78 1fu3A12 VAL 23 HB 0.01 0.15 0.01 -0.04 2.12 2.24 1fu3A12 VAL 23 HG13 0.00 0.01 -0.03 -0.04 0.97 0.91 1fu3A12 VAL 23 HG23 0.00 -0.01 -0.11 -0.04 0.95 0.80 1fu3A12 LEU 24 H 0.01 0.30 0.35 -0.55 8.37 8.47 1fu3A12 LEU 24 HA 0.01 0.11 0.33 -0.75 4.35 4.05 1fu3A12 LEU 24 HB2 0.00 -0.07 -0.17 -0.04 1.64 1.37 1fu3A12 LEU 24 HB3 0.00 -0.02 0.19 -0.04 1.64 1.77 1fu3A12 LEU 24 HG 0.01 0.20 -0.12 -0.04 1.64 1.68 1fu3A12 LEU 24 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.87 1fu3A12 LEU 24 HD23 0.01 -0.03 0.12 -0.04 0.89 0.94 1fu3A12 VAL 25 H 0.01 0.49 0.11 -0.55 8.24 8.30 1fu3A12 VAL 25 HA -0.01 0.44 0.92 -0.75 4.13 4.72 1fu3A12 VAL 25 HB -0.00 0.00 -0.03 -0.04 2.12 2.05 1fu3A12 VAL 25 HG13 -0.01 -0.05 -0.08 -0.04 0.97 0.79 1fu3A12 VAL 25 HG23 0.00 0.02 -0.22 -0.04 0.95 0.70 1fu3A12 CYS 26 H -0.02 0.51 0.15 -0.55 8.50 8.59 1fu3A12 CYS 26 HA -0.00 0.21 0.62 -0.75 4.58 4.65 1fu3A12 CYS 26 HB2 -0.05 0.03 0.17 -0.04 2.97 3.08 1fu3A12 CYS 26 HB3 -0.05 -0.05 -0.03 -0.04 2.97 2.80 1fu3A12 THR 27 H 0.01 0.33 0.29 -0.55 8.28 8.36 1fu3A12 THR 27 HA -0.00 0.25 0.50 -0.75 4.39 4.39 1fu3A12 THR 27 HB 0.02 0.11 -0.30 -0.04 4.32 4.11 1fu3A12 THR 27 HG23 0.07 0.03 0.04 -0.04 1.22 1.31