============================================================================= 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 -11.464 -0.338 3.887 -99.200 -91.000 HIS 7 0.900 -6.863 1.214 -6.205 -99.200 -91.000 PHE 12 1.000 -2.553 4.079 3.455 -99.200 -91.000 PHE 16 1.000 4.603 -1.545 6.161 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2magA1 GLY 1 HA2 0.04 0.02 0.26 -0.51 4.01 3.82 2magA1 GLY 1 HA3 0.03 -0.04 0.28 -0.51 4.01 3.77 2magA1 ILE 2 H 0.06 0.24 0.09 -0.55 8.25 8.08 2magA1 ILE 2 HA 0.13 0.12 0.51 -0.75 4.18 4.19 2magA1 ILE 2 HB 0.05 0.05 0.13 -0.04 1.89 2.08 2magA1 ILE 2 HG12 0.03 0.00 0.19 -0.04 1.49 1.68 2magA1 ILE 2 HG13 0.03 -0.01 0.12 -0.04 1.21 1.31 2magA1 ILE 2 HG23 0.03 0.01 -0.00 -0.04 0.93 0.92 2magA1 ILE 2 HD13 0.01 0.01 0.04 -0.04 0.88 0.90 2magA1 GLY 3 H 0.08 -0.00 -1.26 -0.55 8.43 6.70 2magA1 GLY 3 HA2 0.06 0.31 0.99 -0.51 4.01 4.85 2magA1 GLY 3 HA3 0.04 0.08 0.22 -0.51 4.01 3.84 2magA1 LYS 4 H 0.05 0.09 0.09 -0.55 8.42 8.09 2magA1 LYS 4 HA 0.09 0.14 0.52 -0.75 4.32 4.31 2magA1 LYS 4 HB2 0.00 0.05 0.09 -0.04 1.87 1.97 2magA1 LYS 4 HB3 -0.00 0.02 0.15 -0.04 1.79 1.92 2magA1 LYS 4 HG2 -0.04 0.02 0.25 -0.04 1.46 1.65 2magA1 LYS 4 HG3 -0.20 0.04 -0.15 -0.04 1.46 1.10 2magA1 LYS 4 HD2 -0.11 0.01 0.02 -0.04 1.69 1.58 2magA1 LYS 4 HD3 -0.06 -0.01 0.08 -0.04 1.68 1.65 2magA1 LYS 4 HE2 -0.15 0.02 0.03 -0.04 2.99 2.85 2magA1 LYS 4 HE3 -0.17 0.10 0.08 -0.04 2.99 2.95 2magA1 PHE 5 H 0.14 0.40 0.05 -0.55 8.34 8.38 2magA1 PHE 5 HA 0.03 0.08 0.37 -0.75 4.62 4.34 2magA1 PHE 5 HB2 0.01 0.23 0.18 -0.04 3.15 3.53 2magA1 PHE 5 HB3 0.00 0.03 -0.09 -0.04 3.06 2.97 2magA1 PHE 5 HD2 -0.01 0.01 0.02 -0.04 7.28 7.25 2magA1 PHE 5 HE2 -0.04 0.02 -0.01 -0.04 7.38 7.31 2magA1 PHE 5 HZ -0.03 0.02 -0.01 -0.04 7.32 7.26 2magA1 LEU 6 H 0.20 0.08 -0.56 -0.55 8.37 7.54 2magA1 LEU 6 HA 0.10 0.06 0.33 -0.75 4.35 4.09 2magA1 LEU 6 HB2 0.10 0.16 0.02 -0.04 1.64 1.88 2magA1 LEU 6 HB3 0.08 0.01 -0.02 -0.04 1.64 1.66 2magA1 LEU 6 HG 0.04 -0.02 -0.01 -0.04 1.64 1.62 2magA1 LEU 6 HD13 0.10 -0.07 -0.28 -0.04 0.93 0.64 2magA1 LEU 6 HD23 0.04 0.01 0.08 -0.04 0.89 0.98 2magA1 HIS 7 H 0.20 0.34 -0.35 -0.55 8.41 8.06 2magA1 HIS 7 HA 0.05 0.02 0.39 -0.75 4.63 4.34 2magA1 HIS 7 HB2 0.04 0.05 0.19 -0.04 3.26 3.50 2magA1 HIS 7 HB3 0.04 0.14 0.24 -0.04 3.20 3.58 2magA1 HIS 7 HD2 0.03 0.00 0.08 -0.04 6.97 7.04 2magA1 HIS 7 HE1 0.02 0.01 -0.00 -0.04 7.75 7.73 2magA1 SER 8 H 0.14 0.69 -0.15 -0.55 8.46 8.60 2magA1 SER 8 HA 0.00 -0.03 0.44 -0.75 4.49 4.15 2magA1 SER 8 HB2 0.09 -0.01 0.10 -0.04 3.95 4.08 2magA1 SER 8 HB3 0.17 0.16 0.17 -0.04 3.93 4.39 2magA1 ALA 9 H 0.13 0.69 -0.11 -0.55 8.40 8.56 2magA1 ALA 9 HA 0.08 -0.02 0.29 -0.75 4.34 3.93 2magA1 ALA 9 HB3 0.04 0.05 0.10 -0.04 1.41 1.56 2magA1 LYS 10 H 0.04 0.47 -0.50 -0.55 8.42 7.87 2magA1 LYS 10 HA 0.03 0.03 0.44 -0.75 4.32 4.06 2magA1 LYS 10 HB2 0.04 -0.01 0.12 -0.04 1.87 1.97 2magA1 LYS 10 HB3 -0.04 0.23 0.28 -0.04 1.79 2.22 2magA1 LYS 10 HG2 -0.02 -0.01 -0.19 -0.04 1.46 1.21 2magA1 LYS 10 HG3 0.02 -0.04 -0.02 -0.04 1.46 1.38 2magA1 LYS 10 HD2 0.08 0.00 0.05 -0.04 1.69 1.77 2magA1 LYS 10 HD3 0.04 -0.02 -0.00 -0.04 1.68 1.66 2magA1 LYS 10 HE2 0.04 -0.01 0.00 -0.04 2.99 2.98 2magA1 LYS 10 HE3 0.06 0.02 0.01 -0.04 2.99 3.04 2magA1 LYS 11 H -0.12 0.51 0.15 -0.55 8.42 8.41 2magA1 LYS 11 HA -0.05 -0.01 0.40 -0.75 4.32 3.91 2magA1 LYS 11 HB2 -0.12 0.06 0.26 -0.04 1.87 2.03 2magA1 LYS 11 HB3 -0.09 -0.00 0.06 -0.04 1.79 1.71 2magA1 LYS 11 HG2 -0.11 -0.03 0.10 -0.04 1.46 1.38 2magA1 LYS 11 HG3 -0.35 0.04 0.08 -0.04 1.46 1.18 2magA1 LYS 11 HD2 -0.08 -0.01 0.02 -0.04 1.69 1.58 2magA1 LYS 11 HD3 -0.08 -0.00 0.01 -0.04 1.68 1.56 2magA1 LYS 11 HE2 -0.01 0.00 0.00 -0.04 2.99 2.94 2magA1 LYS 11 HE3 -0.02 -0.00 0.02 -0.04 2.99 2.94 2magA1 PHE 12 H 0.18 0.50 0.04 -0.55 8.34 8.51 2magA1 PHE 12 HA 0.03 -0.05 0.33 -0.75 4.62 4.18 2magA1 PHE 12 HB2 0.03 0.19 -0.05 -0.04 3.15 3.28 2magA1 PHE 12 HB3 0.05 0.02 -0.11 -0.04 3.06 2.99 2magA1 PHE 12 HD2 0.06 -0.01 -0.01 -0.04 7.28 7.28 2magA1 PHE 12 HE2 0.04 -0.00 -0.01 -0.04 7.38 7.36 2magA1 PHE 12 HZ 0.03 -0.00 -0.01 -0.04 7.32 7.30 2magA1 GLY 13 H 0.15 0.35 -0.72 -0.55 8.43 7.67 2magA1 GLY 13 HA2 0.13 -0.08 0.43 -0.51 4.01 3.97 2magA1 GLY 13 HA3 0.07 0.11 0.47 -0.51 4.01 4.15 2magA1 LYS 14 H 0.05 0.80 0.18 -0.55 8.42 8.90 2magA1 LYS 14 HA 0.05 -0.03 0.44 -0.75 4.32 4.02 2magA1 LYS 14 HB2 0.01 -0.03 0.13 -0.04 1.87 1.95 2magA1 LYS 14 HB3 -0.00 0.11 0.22 -0.04 1.79 2.07 2magA1 LYS 14 HG2 -0.00 -0.02 -0.00 -0.04 1.46 1.39 2magA1 LYS 14 HG3 -0.00 -0.01 -0.20 -0.04 1.46 1.21 2magA1 LYS 14 HD2 0.03 -0.07 0.12 -0.04 1.69 1.73 2magA1 LYS 14 HD3 0.02 0.00 0.05 -0.04 1.68 1.71 2magA1 LYS 14 HE2 0.01 0.00 -0.01 -0.04 2.99 2.96 2magA1 LYS 14 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 2magA1 ALA 15 H 0.01 0.65 -0.12 -0.55 8.40 8.39 2magA1 ALA 15 HA -0.03 -0.02 0.37 -0.75 4.34 3.91 2magA1 ALA 15 HB3 -0.13 0.03 0.08 -0.04 1.41 1.35 2magA1 PHE 16 H 0.22 0.53 -0.35 -0.55 8.34 8.19 2magA1 PHE 16 HA 0.03 0.00 0.50 -0.75 4.62 4.40 2magA1 PHE 16 HB2 0.09 0.03 0.15 -0.04 3.15 3.39 2magA1 PHE 16 HB3 0.05 0.17 0.25 -0.04 3.06 3.48 2magA1 PHE 16 HD2 0.05 0.01 -0.21 -0.04 7.28 7.09 2magA1 PHE 16 HE2 0.02 -0.02 -0.02 -0.04 7.38 7.32 2magA1 PHE 16 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.27 2magA1 VAL 17 H 0.22 0.76 0.10 -0.55 8.24 8.76 2magA1 VAL 17 HA 0.21 -0.02 0.42 -0.75 4.13 3.99 2magA1 VAL 17 HB 0.07 0.17 0.24 -0.04 2.12 2.55 2magA1 VAL 17 HG13 0.05 -0.03 -0.04 -0.04 0.97 0.91 2magA1 VAL 17 HG23 0.09 0.06 0.03 -0.04 0.95 1.09 2magA1 GLY 18 H 0.04 0.70 -0.22 -0.55 8.43 8.40 2magA1 GLY 18 HA2 0.00 -0.02 0.38 -0.51 4.01 3.86 2magA1 GLY 18 HA3 -0.01 0.05 0.29 -0.51 4.01 3.83 2magA1 GLU 19 H -0.07 0.33 -0.39 -0.55 8.60 7.92 2magA1 GLU 19 HA -0.10 0.17 0.47 -0.75 4.29 4.08 2magA1 GLU 19 HB2 -0.21 0.02 0.17 -0.04 2.09 2.03 2magA1 GLU 19 HB3 -0.46 0.11 0.20 -0.04 1.99 1.80 2magA1 GLU 19 HG2 -0.28 -0.08 0.01 -0.04 2.34 1.95 2magA1 GLU 19 HG3 -0.22 -0.03 -0.16 -0.04 2.34 1.89 2magA1 ILE 20 H -0.09 0.53 -0.10 -0.55 8.25 8.03 2magA1 ILE 20 HA -0.05 0.01 0.35 -0.75 4.18 3.74 2magA1 ILE 20 HB 0.08 0.10 0.17 -0.04 1.89 2.20 2magA1 ILE 20 HG12 -0.07 0.14 0.04 -0.04 1.49 1.56 2magA1 ILE 20 HG13 0.36 -0.06 -0.01 -0.04 1.21 1.46 2magA1 ILE 20 HG23 0.06 -0.02 -0.11 -0.04 0.93 0.81 2magA1 ILE 20 HD13 0.07 -0.02 -0.03 -0.04 0.88 0.86 2magA1 MET 21 H 0.01 0.71 -0.08 -0.55 8.47 8.55 2magA1 MET 21 HA 0.01 -0.04 0.36 -0.75 4.52 4.10 2magA1 MET 21 HB2 0.01 -0.00 0.10 -0.04 2.15 2.22 2magA1 MET 21 HB3 -0.00 0.07 0.14 -0.04 2.03 2.19 2magA1 MET 21 HG2 -0.00 0.01 -0.17 -0.04 2.63 2.43 2magA1 MET 21 HG3 0.01 -0.05 0.05 -0.04 2.56 2.52 2magA1 MET 21 HE3 0.01 -0.02 -0.00 -0.04 2.10 2.05 2magA1 ASN 22 H -0.03 0.58 -0.43 -0.55 8.53 8.11 2magA1 ASN 22 HA -0.02 0.10 0.95 -0.75 4.76 5.03 2magA1 ASN 22 HB2 -0.01 -0.06 -0.07 -0.04 2.88 2.69 2magA1 ASN 22 HB3 -0.02 0.07 0.17 -0.04 2.79 2.97 2magA1 ASN 22 HD21 -0.02 -0.03 -0.01 -0.04 7.03 6.94 2magA1 ASN 22 HD22 -0.02 -0.05 -0.02 -0.04 7.74 7.62 2magA1 SER 23 H -0.02 0.15 -0.04 -0.55 8.46 8.00 2magA1 SER 23 HA -0.05 0.30 0.71 -0.75 4.49 4.69 2magA1 SER 23 HB2 -0.02 -0.06 0.10 -0.04 3.95 3.93 2magA1 SER 23 HB3 -0.04 -0.08 0.08 -0.04 3.93 3.85