============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 5 1.000 -11.191 -1.138 3.421 -99.200 -91.000 HIS 7 0.900 -7.024 0.646 -7.016 -99.200 -91.000 PHE 12 1.000 -1.098 1.587 5.308 -99.200 -91.000 PHE 16 1.000 6.156 -2.006 6.114 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2magA10 GLY 1 HA2 0.07 0.04 0.28 -0.51 4.01 3.89 2magA10 GLY 1 HA3 0.01 0.09 0.23 -0.51 4.01 3.83 2magA10 ILE 2 H 0.01 0.25 0.09 -0.55 8.25 8.05 2magA10 ILE 2 HA 0.02 0.13 0.56 -0.75 4.18 4.13 2magA10 ILE 2 HB -0.01 0.01 0.13 -0.04 1.89 1.98 2magA10 ILE 2 HG12 -0.00 0.03 0.10 -0.04 1.49 1.57 2magA10 ILE 2 HG13 0.01 0.00 0.22 -0.04 1.21 1.40 2magA10 ILE 2 HG23 0.01 0.01 0.01 -0.04 0.93 0.92 2magA10 ILE 2 HD13 -0.03 0.01 0.04 -0.04 0.88 0.85 2magA10 GLY 3 H 0.08 0.01 -1.12 -0.55 8.43 6.85 2magA10 GLY 3 HA2 0.07 0.24 0.79 -0.51 4.01 4.60 2magA10 GLY 3 HA3 0.05 0.10 0.22 -0.51 4.01 3.87 2magA10 LYS 4 H 0.08 0.17 0.05 -0.55 8.42 8.17 2magA10 LYS 4 HA 0.08 0.14 0.54 -0.75 4.32 4.34 2magA10 LYS 4 HB2 0.01 0.06 0.11 -0.04 1.87 2.02 2magA10 LYS 4 HB3 0.08 0.06 0.17 -0.04 1.79 2.05 2magA10 LYS 4 HG2 0.05 -0.07 -0.01 -0.04 1.46 1.39 2magA10 LYS 4 HG3 0.00 0.05 0.01 -0.04 1.46 1.48 2magA10 LYS 4 HD2 0.10 -0.00 -0.09 -0.04 1.69 1.66 2magA10 LYS 4 HD3 0.04 -0.02 -0.16 -0.04 1.68 1.50 2magA10 LYS 4 HE2 0.05 0.01 -0.01 -0.04 2.99 3.00 2magA10 LYS 4 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 2magA10 PHE 5 H 0.23 0.31 0.06 -0.55 8.34 8.38 2magA10 PHE 5 HA 0.02 0.07 0.37 -0.75 4.62 4.33 2magA10 PHE 5 HB2 0.01 0.24 0.23 -0.04 3.15 3.59 2magA10 PHE 5 HB3 0.01 -0.04 0.06 -0.04 3.06 3.05 2magA10 PHE 5 HD2 -0.01 -0.00 -0.06 -0.04 7.28 7.17 2magA10 PHE 5 HE2 -0.03 0.02 -0.01 -0.04 7.38 7.31 2magA10 PHE 5 HZ -0.05 0.02 -0.01 -0.04 7.32 7.25 2magA10 LEU 6 H 0.21 0.11 -0.48 -0.55 8.37 7.67 2magA10 LEU 6 HA 0.08 0.06 0.42 -0.75 4.35 4.15 2magA10 LEU 6 HB2 0.10 0.15 0.01 -0.04 1.64 1.85 2magA10 LEU 6 HB3 0.06 0.02 -0.03 -0.04 1.64 1.65 2magA10 LEU 6 HG 0.16 -0.08 -0.09 -0.04 1.64 1.59 2magA10 LEU 6 HD13 0.06 0.03 -0.02 -0.04 0.93 0.96 2magA10 LEU 6 HD23 0.11 0.00 -0.04 -0.04 0.89 0.93 2magA10 HIS 7 H 0.16 0.33 -0.27 -0.55 8.41 8.09 2magA10 HIS 7 HA 0.01 0.01 0.36 -0.75 4.63 4.26 2magA10 HIS 7 HB2 0.02 0.09 0.26 -0.04 3.26 3.60 2magA10 HIS 7 HB3 0.01 0.08 0.18 -0.04 3.20 3.42 2magA10 HIS 7 HD2 0.01 0.01 0.03 -0.04 6.97 6.98 2magA10 HIS 7 HE1 0.01 0.00 0.00 -0.04 7.75 7.71 2magA10 SER 8 H 0.04 0.61 -0.38 -0.55 8.46 8.19 2magA10 SER 8 HA 0.01 0.04 0.59 -0.75 4.49 4.38 2magA10 SER 8 HB2 -0.08 -0.05 0.04 -0.04 3.95 3.82 2magA10 SER 8 HB3 -0.03 -0.01 0.07 -0.04 3.93 3.92 2magA10 ALA 9 H -0.13 0.69 0.11 -0.55 8.40 8.52 2magA10 ALA 9 HA -0.09 -0.03 0.35 -0.75 4.34 3.82 2magA10 ALA 9 HB3 -0.04 0.02 0.13 -0.04 1.41 1.48 2magA10 LYS 10 H -0.04 0.72 -0.47 -0.55 8.42 8.09 2magA10 LYS 10 HA -0.00 0.01 0.41 -0.75 4.32 3.99 2magA10 LYS 10 HB2 -0.10 0.17 0.10 -0.04 1.87 2.00 2magA10 LYS 10 HB3 -0.10 -0.01 -0.02 -0.04 1.79 1.63 2magA10 LYS 10 HG2 -0.05 -0.01 -0.00 -0.04 1.46 1.35 2magA10 LYS 10 HG3 -0.02 -0.03 0.04 -0.04 1.46 1.40 2magA10 LYS 10 HD2 -0.02 0.05 -0.09 -0.04 1.69 1.59 2magA10 LYS 10 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 2magA10 LYS 10 HE2 -0.00 -0.08 -0.23 -0.04 2.99 2.64 2magA10 LYS 10 HE3 0.01 -0.03 -0.06 -0.04 2.99 2.86 2magA10 LYS 11 H -0.05 0.36 -0.04 -0.55 8.42 8.14 2magA10 LYS 11 HA -0.02 -0.01 0.42 -0.75 4.32 3.96 2magA10 LYS 11 HB2 -0.03 0.08 0.25 -0.04 1.87 2.13 2magA10 LYS 11 HB3 0.03 0.02 0.25 -0.04 1.79 2.05 2magA10 LYS 11 HG2 -0.00 -0.07 -0.09 -0.04 1.46 1.26 2magA10 LYS 11 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.46 2magA10 LYS 11 HD2 0.03 0.00 0.03 -0.04 1.69 1.71 2magA10 LYS 11 HD3 0.04 -0.00 -0.01 -0.04 1.68 1.66 2magA10 LYS 11 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 2magA10 LYS 11 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 2magA10 PHE 12 H 0.14 0.74 -0.02 -0.55 8.34 8.64 2magA10 PHE 12 HA -0.01 -0.03 0.34 -0.75 4.62 4.17 2magA10 PHE 12 HB2 -0.06 -0.02 0.05 -0.04 3.15 3.08 2magA10 PHE 12 HB3 -0.05 0.16 0.07 -0.04 3.06 3.20 2magA10 PHE 12 HD2 -0.02 0.02 -0.10 -0.04 7.28 7.13 2magA10 PHE 12 HE2 0.00 0.00 -0.02 -0.04 7.38 7.32 2magA10 PHE 12 HZ 0.03 0.01 -0.02 -0.04 7.32 7.30 2magA10 GLY 13 H 0.14 0.47 -0.50 -0.55 8.43 8.00 2magA10 GLY 13 HA2 0.10 -0.04 0.39 -0.51 4.01 3.95 2magA10 GLY 13 HA3 0.06 0.08 0.37 -0.51 4.01 4.01 2magA10 LYS 14 H 0.01 0.60 0.04 -0.55 8.42 8.52 2magA10 LYS 14 HA 0.01 -0.02 0.47 -0.75 4.32 4.03 2magA10 LYS 14 HB2 -0.01 0.00 0.15 -0.04 1.87 1.97 2magA10 LYS 14 HB3 -0.02 0.11 0.22 -0.04 1.79 2.05 2magA10 LYS 14 HG2 -0.01 -0.06 0.05 -0.04 1.46 1.40 2magA10 LYS 14 HG3 -0.02 -0.01 0.01 -0.04 1.46 1.40 2magA10 LYS 14 HD2 -0.03 -0.00 -0.08 -0.04 1.69 1.54 2magA10 LYS 14 HD3 -0.04 0.05 -0.60 -0.04 1.68 1.05 2magA10 LYS 14 HE2 -0.03 -0.06 -0.08 -0.04 2.99 2.77 2magA10 LYS 14 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.89 2magA10 ALA 15 H -0.07 0.72 -0.07 -0.55 8.40 8.43 2magA10 ALA 15 HA -0.10 -0.04 0.34 -0.75 4.34 3.79 2magA10 ALA 15 HB3 -0.29 0.05 0.10 -0.04 1.41 1.22 2magA10 PHE 16 H -0.03 0.50 -0.43 -0.55 8.34 7.83 2magA10 PHE 16 HA -0.15 -0.00 0.44 -0.75 4.62 4.15 2magA10 PHE 16 HB2 -0.14 0.01 0.15 -0.04 3.15 3.13 2magA10 PHE 16 HB3 -0.06 0.21 0.20 -0.04 3.06 3.37 2magA10 PHE 16 HD2 -0.04 0.01 -0.05 -0.04 7.28 7.16 2magA10 PHE 16 HE2 -0.00 -0.01 -0.01 -0.04 7.38 7.32 2magA10 PHE 16 HZ 0.00 -0.00 -0.01 -0.04 7.32 7.27 2magA10 VAL 17 H 0.09 0.45 0.01 -0.55 8.24 8.24 2magA10 VAL 17 HA 0.01 -0.02 0.41 -0.75 4.13 3.77 2magA10 VAL 17 HB -0.00 0.17 0.24 -0.04 2.12 2.48 2magA10 VAL 17 HG13 -0.00 -0.03 -0.05 -0.04 0.97 0.85 2magA10 VAL 17 HG23 0.07 0.05 0.10 -0.04 0.95 1.13 2magA10 GLY 18 H -0.07 0.65 -0.25 -0.55 8.43 8.21 2magA10 GLY 18 HA2 -0.07 -0.00 0.30 -0.51 4.01 3.73 2magA10 GLY 18 HA3 -0.08 0.06 0.28 -0.51 4.01 3.76 2magA10 GLU 19 H -0.21 0.49 -0.17 -0.55 8.60 8.16 2magA10 GLU 19 HA -0.16 -0.04 0.49 -0.75 4.29 3.83 2magA10 GLU 19 HB2 -0.24 -0.01 0.16 -0.04 2.09 1.96 2magA10 GLU 19 HB3 -0.57 0.15 0.22 -0.04 1.99 1.76 2magA10 GLU 19 HG2 -0.27 -0.01 -0.14 -0.04 2.34 1.88 2magA10 GLU 19 HG3 -0.16 0.05 0.06 -0.04 2.34 2.25 2magA10 ILE 20 H -0.35 0.64 -0.10 -0.55 8.25 7.90 2magA10 ILE 20 HA -0.21 0.01 0.42 -0.75 4.18 3.64 2magA10 ILE 20 HB -0.12 0.20 0.28 -0.04 1.89 2.20 2magA10 ILE 20 HG12 -0.68 0.08 0.02 -0.04 1.49 0.87 2magA10 ILE 20 HG13 0.00 -0.06 -0.01 -0.04 1.21 1.10 2magA10 ILE 20 HG23 -0.04 -0.02 -0.12 -0.04 0.93 0.71 2magA10 ILE 20 HD13 -0.04 -0.02 0.02 -0.04 0.88 0.80 2magA10 MET 21 H -0.10 0.72 -0.07 -0.55 8.47 8.47 2magA10 MET 21 HA -0.05 -0.02 0.38 -0.75 4.52 4.08 2magA10 MET 21 HB2 -0.05 -0.04 0.07 -0.04 2.15 2.10 2magA10 MET 21 HB3 -0.06 0.10 0.00 -0.04 2.03 2.03 2magA10 MET 21 HG2 -0.04 0.03 0.06 -0.04 2.63 2.65 2magA10 MET 21 HG3 -0.03 -0.05 0.08 -0.04 2.56 2.52 2magA10 MET 21 HE3 -0.02 -0.01 0.00 -0.04 2.10 2.03 2magA10 ASN 22 H -0.11 0.10 -1.20 -0.55 8.53 6.78 2magA10 ASN 22 HA -0.08 0.10 0.33 -0.75 4.76 4.37 2magA10 ASN 22 HB2 -0.05 0.02 -0.22 -0.04 2.88 2.59 2magA10 ASN 22 HB3 -0.04 0.02 0.55 -0.04 2.79 3.27 2magA10 ASN 22 HD21 -0.03 -0.01 0.16 -0.04 7.03 7.10 2magA10 ASN 22 HD22 -0.03 -0.08 0.06 -0.04 7.74 7.65 2magA10 SER 23 H -0.10 0.12 0.21 -0.55 8.46 8.15 2magA10 SER 23 HA -0.05 0.19 0.48 -0.75 4.49 4.35 2magA10 SER 23 HB2 -0.10 -0.08 -0.63 -0.04 3.95 3.10 2magA10 SER 23 HB3 -0.07 -0.04 -0.07 -0.04 3.93 3.71