============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 5 0.840 -5.420 7.033 1.439 -99.200 -91.000 HIS 7 0.900 0.865 11.696 5.939 -99.200 -91.000 PHE 12 1.000 1.660 0.127 6.181 -99.200 -91.000 TRP 16 1.040 0.945 -2.722 -1.272 -99.200 -91.000 TRP6 16 1.020 0.263 -3.905 -3.227 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dumA2 GLY 1 HA2 0.07 -0.01 0.17 -0.51 4.01 3.73 1dumA2 GLY 1 HA3 0.14 -0.02 0.12 -0.51 4.01 3.73 1dumA2 ILE 2 H 0.10 0.23 0.11 -0.55 8.25 8.14 1dumA2 ILE 2 HA 0.20 0.04 0.90 -0.75 4.18 4.56 1dumA2 ILE 2 HB 0.07 0.03 0.05 -0.04 1.89 1.99 1dumA2 ILE 2 HG12 0.05 0.08 -0.14 -0.04 1.49 1.43 1dumA2 ILE 2 HG13 0.06 -0.08 -0.55 -0.04 1.21 0.60 1dumA2 ILE 2 HG23 0.05 -0.01 0.01 -0.04 0.93 0.94 1dumA2 ILE 2 HD13 0.03 0.01 -0.04 -0.04 0.88 0.83 1dumA2 GLY 3 H -0.02 -0.12 0.20 -0.55 8.43 7.95 1dumA2 GLY 3 HA2 0.24 0.04 0.28 -0.51 4.01 4.06 1dumA2 GLY 3 HA3 0.13 0.32 0.94 -0.51 4.01 4.90 1dumA2 LYS 4 H -0.23 -0.28 0.23 -0.55 8.42 7.59 1dumA2 LYS 4 HA -0.10 0.20 0.62 -0.75 4.32 4.29 1dumA2 LYS 4 HB2 -0.57 0.03 -0.05 -0.04 1.87 1.24 1dumA2 LYS 4 HB3 -0.22 0.20 -0.00 -0.04 1.79 1.72 1dumA2 LYS 4 HG2 -0.69 -0.35 -0.08 -0.04 1.46 0.31 1dumA2 LYS 4 HG3 -1.10 0.14 -0.15 -0.04 1.46 0.30 1dumA2 LYS 4 HD2 -0.09 0.25 -0.67 -0.04 1.69 1.13 1dumA2 LYS 4 HD3 -0.03 -0.01 -0.69 -0.04 1.68 0.90 1dumA2 LYS 4 HE2 0.02 0.04 -0.18 -0.04 2.99 2.83 1dumA2 LYS 4 HE3 -0.13 -0.00 -0.13 -0.04 2.99 2.68 1dumA2 TYR 5 H -0.44 0.16 0.24 -0.55 8.29 7.70 1dumA2 TYR 5 HA -0.01 0.11 0.72 -0.75 4.56 4.63 1dumA2 TYR 5 HB2 -0.05 0.08 0.09 -0.04 3.06 3.14 1dumA2 TYR 5 HB3 -0.01 0.07 0.19 -0.04 2.98 3.20 1dumA2 TYR 5 HD2 -0.02 -0.06 0.09 -0.04 7.15 7.12 1dumA2 TYR 5 HE2 -0.01 0.11 -0.13 -0.04 6.85 6.78 1dumA2 LEU 6 H -0.30 -0.14 -0.15 -0.55 8.37 7.23 1dumA2 LEU 6 HA -0.08 0.27 0.86 -0.75 4.35 4.65 1dumA2 LEU 6 HB2 -0.58 -0.05 0.04 -0.04 1.64 1.01 1dumA2 LEU 6 HB3 -0.12 0.12 0.15 -0.04 1.64 1.76 1dumA2 LEU 6 HG -0.04 0.11 0.01 -0.04 1.64 1.68 1dumA2 LEU 6 HD13 0.01 0.11 -0.22 -0.04 0.93 0.78 1dumA2 LEU 6 HD23 0.02 -0.09 0.01 -0.04 0.89 0.79 1dumA2 HIS 7 H -0.20 -0.12 -0.34 -0.55 8.41 7.21 1dumA2 HIS 7 HA -0.03 0.30 0.85 -0.75 4.63 4.99 1dumA2 HIS 7 HB2 -0.03 0.01 -0.10 -0.04 3.26 3.10 1dumA2 HIS 7 HB3 -0.02 0.09 0.00 -0.04 3.20 3.23 1dumA2 HIS 7 HD2 -0.02 0.21 -0.30 -0.04 6.97 6.81 1dumA2 HIS 7 HE1 0.01 0.07 -0.07 -0.04 7.75 7.71 1dumA2 SER 8 H -0.04 0.04 0.15 -0.55 8.46 8.06 1dumA2 SER 8 HA -0.21 0.26 0.92 -0.75 4.49 4.70 1dumA2 SER 8 HB2 0.07 -0.00 0.10 -0.04 3.95 4.07 1dumA2 SER 8 HB3 0.28 0.01 -0.00 -0.04 3.93 4.17 1dumA2 ALA 9 H -0.04 0.22 0.27 -0.55 8.40 8.29 1dumA2 ALA 9 HA 0.20 0.08 0.42 -0.75 4.34 4.28 1dumA2 ALA 9 HB3 0.13 0.04 0.26 -0.04 1.41 1.80 1dumA2 LYS 10 H -0.00 0.28 -0.05 -0.55 8.42 8.09 1dumA2 LYS 10 HA 0.02 0.04 0.30 -0.75 4.32 3.92 1dumA2 LYS 10 HB2 -0.01 0.05 0.04 -0.04 1.87 1.90 1dumA2 LYS 10 HB3 -0.05 0.02 -0.17 -0.04 1.79 1.54 1dumA2 LYS 10 HG2 -0.03 0.03 -0.15 -0.04 1.46 1.26 1dumA2 LYS 10 HG3 -0.01 -0.00 0.02 -0.04 1.46 1.43 1dumA2 LYS 10 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 1dumA2 LYS 10 HD3 -0.01 0.01 -0.07 -0.04 1.68 1.57 1dumA2 LYS 10 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.92 1dumA2 LYS 10 HE3 -0.02 0.01 -0.08 -0.04 2.99 2.87 1dumA2 LYS 11 H -0.26 0.04 -0.89 -0.55 8.42 6.75 1dumA2 LYS 11 HA -0.15 0.03 0.37 -0.75 4.32 3.82 1dumA2 LYS 11 HB2 -0.96 0.29 0.24 -0.04 1.87 1.40 1dumA2 LYS 11 HB3 -0.44 -0.02 0.05 -0.04 1.79 1.34 1dumA2 LYS 11 HG2 -0.13 -0.01 0.02 -0.04 1.46 1.29 1dumA2 LYS 11 HG3 -0.20 -0.03 -0.05 -0.04 1.46 1.15 1dumA2 LYS 11 HD2 -0.24 -0.01 0.09 -0.04 1.69 1.49 1dumA2 LYS 11 HD3 -0.08 -0.02 0.03 -0.04 1.68 1.57 1dumA2 LYS 11 HE2 -0.07 0.00 0.03 -0.04 2.99 2.91 1dumA2 LYS 11 HE3 -0.05 0.04 0.09 -0.04 2.99 3.03 1dumA2 PHE 12 H -1.09 0.48 0.22 -0.55 8.34 7.39 1dumA2 PHE 12 HA 0.13 0.03 0.56 -0.75 4.62 4.59 1dumA2 PHE 12 HB2 0.25 0.01 0.05 -0.04 3.15 3.42 1dumA2 PHE 12 HB3 0.20 -0.03 0.14 -0.04 3.06 3.33 1dumA2 PHE 12 HD2 0.07 -0.05 -0.01 -0.04 7.28 7.25 1dumA2 PHE 12 HE2 0.02 -0.04 -0.05 -0.04 7.38 7.27 1dumA2 PHE 12 HZ 0.02 -0.01 0.03 -0.04 7.32 7.32 1dumA2 GLY 13 H 0.15 1.14 -0.26 -0.55 8.43 8.92 1dumA2 GLY 13 HA2 0.65 -0.03 0.30 -0.51 4.01 4.42 1dumA2 GLY 13 HA3 0.19 -0.01 0.12 -0.51 4.01 3.81 1dumA2 LYS 14 H -0.02 0.68 -0.24 -0.55 8.42 8.29 1dumA2 LYS 14 HA -0.18 0.06 0.60 -0.75 4.32 4.05 1dumA2 LYS 14 HB2 -0.05 0.18 0.14 -0.04 1.87 2.11 1dumA2 LYS 14 HB3 -0.06 -0.03 0.06 -0.04 1.79 1.72 1dumA2 LYS 14 HG2 -0.06 -0.06 -0.05 -0.04 1.46 1.25 1dumA2 LYS 14 HG3 -0.04 -0.01 0.02 -0.04 1.46 1.38 1dumA2 LYS 14 HD2 -0.10 -0.00 0.09 -0.04 1.69 1.63 1dumA2 LYS 14 HD3 -0.06 -0.02 0.01 -0.04 1.68 1.57 1dumA2 LYS 14 HE2 -0.04 -0.01 0.01 -0.04 2.99 2.91 1dumA2 LYS 14 HE3 -0.06 0.02 0.04 -0.04 2.99 2.95 1dumA2 ALA 15 H 0.01 0.19 -0.38 -0.55 8.40 7.67 1dumA2 ALA 15 HA -0.03 0.17 0.83 -0.75 4.34 4.56 1dumA2 ALA 15 HB3 0.12 0.01 0.10 -0.04 1.41 1.60 1dumA2 TRP 16 H 0.25 0.87 0.31 -0.55 7.97 8.86 1dumA2 TRP 16 HA 0.05 0.04 0.43 -0.75 4.62 4.38 1dumA2 TRP 16 HB2 0.05 -0.03 0.08 -0.04 3.23 3.29 1dumA2 TRP 16 HB3 0.12 -0.02 0.14 -0.04 3.23 3.43 1dumA2 TRP 16 HD1 0.14 -0.12 -0.84 -0.04 7.22 6.36 1dumA2 TRP 16 HE1 0.06 -0.05 0.02 -0.04 10.20 10.19 1dumA2 TRP 16 HE3 0.03 -0.11 -0.34 -0.04 7.59 7.13 1dumA2 TRP 16 HZ2 0.03 0.01 -0.00 -0.04 7.44 7.44 1dumA2 TRP 16 HZ3 0.02 -0.02 -0.03 -0.04 7.13 7.06 1dumA2 TRP 16 HH2 0.02 0.04 -0.02 -0.04 7.19 7.19 1dumA2 VAL 17 H -1.58 0.38 -0.24 -0.55 8.24 6.25 1dumA2 VAL 17 HA -2.04 -0.05 0.43 -0.75 4.13 1.72 1dumA2 VAL 17 HB -1.42 0.33 0.20 -0.04 2.12 1.19 1dumA2 VAL 17 HG13 -0.39 -0.00 -0.14 -0.04 0.97 0.39 1dumA2 VAL 17 HG23 -0.74 -0.02 0.05 -0.04 0.95 0.20 1dumA2 GLY 18 H -0.35 0.24 -0.37 -0.55 8.43 7.40 1dumA2 GLY 18 HA2 -0.13 0.02 0.23 -0.51 4.01 3.62 1dumA2 GLY 18 HA3 -0.11 0.08 0.26 -0.51 4.01 3.73 1dumA2 GLU 19 H -0.07 0.17 -1.16 -0.55 8.60 7.00 1dumA2 GLU 19 HA 0.03 0.10 0.65 -0.75 4.29 4.31 1dumA2 GLU 19 HB2 0.21 0.02 0.31 -0.04 2.09 2.58 1dumA2 GLU 19 HB3 0.10 -0.06 0.06 -0.04 1.99 2.05 1dumA2 GLU 19 HG2 0.04 0.15 -0.02 -0.04 2.34 2.47 1dumA2 GLU 19 HG3 0.14 -0.16 -0.03 -0.04 2.34 2.26 1dumA2 ILE 20 H 0.27 0.69 0.29 -0.55 8.25 8.94 1dumA2 ILE 20 HA 0.15 0.01 0.52 -0.75 4.18 4.11 1dumA2 ILE 20 HB 0.88 0.03 0.17 -0.04 1.89 2.93 1dumA2 ILE 20 HG12 0.15 0.01 0.04 -0.04 1.49 1.66 1dumA2 ILE 20 HG13 0.27 -0.02 0.06 -0.04 1.21 1.49 1dumA2 ILE 20 HG23 0.32 -0.00 -0.12 -0.04 0.93 1.09 1dumA2 ILE 20 HD13 0.04 -0.01 -0.00 -0.04 0.88 0.86 1dumA2 MET 21 H -0.02 0.29 0.21 -0.55 8.47 8.39 1dumA2 MET 21 HA 0.04 -0.02 0.32 -0.75 4.52 4.12 1dumA2 MET 21 HB2 -0.33 -0.14 0.13 -0.04 2.15 1.77 1dumA2 MET 21 HB3 -0.13 0.00 -0.23 -0.04 2.03 1.63 1dumA2 MET 21 HG2 0.00 -0.01 0.06 -0.04 2.63 2.65 1dumA2 MET 21 HG3 -0.14 -0.07 0.01 -0.04 2.56 2.32 1dumA2 MET 21 HE3 -0.00 -0.01 0.00 -0.04 2.10 2.05 1dumA2 ASN 22 H -0.00 0.07 -1.13 -0.55 8.53 6.92 1dumA2 ASN 22 HA -0.01 0.10 0.77 -0.75 4.76 4.87 1dumA2 ASN 22 HB2 -0.03 0.09 0.02 -0.04 2.88 2.92 1dumA2 ASN 22 HB3 -0.00 0.03 0.02 -0.04 2.79 2.79 1dumA2 ASN 22 HD21 -0.01 0.05 0.04 -0.04 7.03 7.07 1dumA2 ASN 22 HD22 -0.01 -0.08 0.02 -0.04 7.74 7.62 1dumA2 SER 23 H 0.04 0.50 -0.01 -0.55 8.46 8.44 1dumA2 SER 23 HA 0.02 0.16 0.75 -0.75 4.49 4.67 1dumA2 SER 23 HB2 0.04 0.17 0.15 -0.04 3.95 4.27 1dumA2 SER 23 HB3 0.03 -0.09 0.09 -0.04 3.93 3.92