============================================================================= 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 -10.647 -2.447 3.300 -99.200 -91.000 HIS 7 0.900 -7.112 0.859 -6.981 -99.200 -91.000 PHE 12 1.000 -3.108 3.648 3.458 -99.200 -91.000 PHE 16 1.000 2.768 0.077 6.053 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2magA9 GLY 1 HA2 0.03 -0.08 0.26 -0.51 4.01 3.71 2magA9 GLY 1 HA3 0.04 -0.01 0.20 -0.51 4.01 3.74 2magA9 ILE 2 H 0.03 0.17 0.14 -0.55 8.25 8.04 2magA9 ILE 2 HA 0.04 0.20 0.63 -0.75 4.18 4.30 2magA9 ILE 2 HB -0.02 0.08 0.11 -0.04 1.89 2.03 2magA9 ILE 2 HG12 0.01 -0.02 -0.19 -0.04 1.49 1.24 2magA9 ILE 2 HG13 -0.06 0.02 0.06 -0.04 1.21 1.20 2magA9 ILE 2 HG23 0.01 0.02 0.09 -0.04 0.93 1.01 2magA9 ILE 2 HD13 -0.03 0.02 -0.00 -0.04 0.88 0.83 2magA9 GLY 3 H 0.05 0.11 0.06 -0.55 8.43 8.10 2magA9 GLY 3 HA2 0.07 0.12 0.37 -0.51 4.01 4.07 2magA9 GLY 3 HA3 0.07 0.10 0.30 -0.51 4.01 3.97 2magA9 LYS 4 H 0.08 0.04 -0.47 -0.55 8.42 7.53 2magA9 LYS 4 HA 0.11 0.09 0.40 -0.75 4.32 4.17 2magA9 LYS 4 HB2 0.03 -0.01 0.04 -0.04 1.87 1.89 2magA9 LYS 4 HB3 0.07 0.16 0.03 -0.04 1.79 2.01 2magA9 LYS 4 HG2 0.00 -0.04 0.00 -0.04 1.46 1.38 2magA9 LYS 4 HG3 -0.00 0.04 -0.02 -0.04 1.46 1.43 2magA9 LYS 4 HD2 0.04 0.07 -0.09 -0.04 1.69 1.67 2magA9 LYS 4 HD3 0.02 -0.02 -0.64 -0.04 1.68 1.01 2magA9 LYS 4 HE2 -0.02 0.03 -0.07 -0.04 2.99 2.89 2magA9 LYS 4 HE3 0.00 -0.04 -0.08 -0.04 2.99 2.83 2magA9 PHE 5 H 0.21 0.35 -0.27 -0.55 8.34 8.07 2magA9 PHE 5 HA -0.00 0.03 0.34 -0.75 4.62 4.24 2magA9 PHE 5 HB2 -0.01 0.16 0.23 -0.04 3.15 3.49 2magA9 PHE 5 HB3 -0.01 0.13 0.17 -0.04 3.06 3.31 2magA9 PHE 5 HD2 -0.03 0.02 -0.12 -0.04 7.28 7.11 2magA9 PHE 5 HE2 -0.06 0.00 -0.01 -0.04 7.38 7.27 2magA9 PHE 5 HZ -0.07 0.01 -0.01 -0.04 7.32 7.21 2magA9 LEU 6 H 0.22 0.42 -0.38 -0.55 8.37 8.08 2magA9 LEU 6 HA 0.13 0.03 0.45 -0.75 4.35 4.21 2magA9 LEU 6 HB2 0.08 0.19 0.15 -0.04 1.64 2.02 2magA9 LEU 6 HB3 0.05 -0.04 0.04 -0.04 1.64 1.65 2magA9 LEU 6 HG 0.15 0.18 0.08 -0.04 1.64 2.01 2magA9 LEU 6 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.90 2magA9 LEU 6 HD23 0.11 -0.01 -0.00 -0.04 0.89 0.95 2magA9 HIS 7 H 0.16 0.43 -0.13 -0.55 8.41 8.32 2magA9 HIS 7 HA 0.02 -0.02 0.38 -0.75 4.63 4.25 2magA9 HIS 7 HB2 0.02 -0.00 0.28 -0.04 3.26 3.52 2magA9 HIS 7 HB3 0.01 0.02 0.07 -0.04 3.20 3.26 2magA9 HIS 7 HD2 0.02 -0.01 -0.03 -0.04 6.97 6.90 2magA9 HIS 7 HE1 0.01 -0.00 -0.00 -0.04 7.75 7.71 2magA9 SER 8 H 0.04 0.62 -0.31 -0.55 8.46 8.26 2magA9 SER 8 HA 0.15 0.01 0.55 -0.75 4.49 4.44 2magA9 SER 8 HB2 -0.27 0.18 0.14 -0.04 3.95 3.96 2magA9 SER 8 HB3 -0.18 -0.05 0.02 -0.04 3.93 3.68 2magA9 ALA 9 H -0.11 0.44 -0.09 -0.55 8.40 8.10 2magA9 ALA 9 HA -0.17 -0.01 0.40 -0.75 4.34 3.80 2magA9 ALA 9 HB3 -0.02 0.02 0.17 -0.04 1.41 1.54 2magA9 LYS 10 H -0.03 0.75 -0.05 -0.55 8.42 8.54 2magA9 LYS 10 HA -0.03 0.02 0.40 -0.75 4.32 3.96 2magA9 LYS 10 HB2 -0.05 -0.03 0.07 -0.04 1.87 1.82 2magA9 LYS 10 HB3 -0.09 0.10 0.12 -0.04 1.79 1.88 2magA9 LYS 10 HG2 -0.04 0.01 -0.34 -0.04 1.46 1.05 2magA9 LYS 10 HG3 -0.03 -0.03 -0.01 -0.04 1.46 1.35 2magA9 LYS 10 HD2 -0.14 0.01 -0.01 -0.04 1.69 1.50 2magA9 LYS 10 HD3 -0.07 -0.01 -0.05 -0.04 1.68 1.51 2magA9 LYS 10 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.89 2magA9 LYS 10 HE3 -0.06 -0.01 -0.02 -0.04 2.99 2.86 2magA9 LYS 11 H 0.03 0.49 -0.19 -0.55 8.42 8.20 2magA9 LYS 11 HA 0.02 -0.01 0.36 -0.75 4.32 3.94 2magA9 LYS 11 HB2 0.13 0.29 0.31 -0.04 1.87 2.55 2magA9 LYS 11 HB3 0.22 -0.03 0.24 -0.04 1.79 2.18 2magA9 LYS 11 HG2 -0.03 -0.03 -0.03 -0.04 1.46 1.33 2magA9 LYS 11 HG3 0.04 -0.02 0.06 -0.04 1.46 1.50 2magA9 LYS 11 HD2 0.10 -0.02 0.01 -0.04 1.69 1.75 2magA9 LYS 11 HD3 0.03 -0.02 -0.00 -0.04 1.68 1.65 2magA9 LYS 11 HE2 0.24 0.16 -0.03 -0.04 2.99 3.32 2magA9 LYS 11 HE3 0.15 -0.05 -0.07 -0.04 2.99 2.98 2magA9 PHE 12 H 0.40 0.76 0.05 -0.55 8.34 9.00 2magA9 PHE 12 HA 0.01 -0.03 0.40 -0.75 4.62 4.25 2magA9 PHE 12 HB2 -0.17 0.17 0.17 -0.04 3.15 3.28 2magA9 PHE 12 HB3 -0.25 -0.03 -0.01 -0.04 3.06 2.73 2magA9 PHE 12 HD2 -0.00 0.08 0.08 -0.04 7.28 7.40 2magA9 PHE 12 HE2 -0.00 -0.01 0.01 -0.04 7.38 7.33 2magA9 PHE 12 HZ -0.01 -0.01 -0.00 -0.04 7.32 7.26 2magA9 GLY 13 H 0.01 0.67 -0.19 -0.55 8.43 8.38 2magA9 GLY 13 HA2 -0.25 -0.06 0.35 -0.51 4.01 3.55 2magA9 GLY 13 HA3 -0.07 0.06 0.37 -0.51 4.01 3.86 2magA9 LYS 14 H 0.01 0.75 -0.37 -0.55 8.42 8.26 2magA9 LYS 14 HA 0.03 -0.02 0.58 -0.75 4.32 4.17 2magA9 LYS 14 HB2 0.00 0.01 0.10 -0.04 1.87 1.94 2magA9 LYS 14 HB3 0.01 0.13 0.20 -0.04 1.79 2.09 2magA9 LYS 14 HG2 0.00 -0.03 -0.01 -0.04 1.46 1.38 2magA9 LYS 14 HG3 0.01 -0.04 -0.14 -0.04 1.46 1.26 2magA9 LYS 14 HD2 0.02 -0.06 0.10 -0.04 1.69 1.71 2magA9 LYS 14 HD3 0.01 0.01 0.02 -0.04 1.68 1.67 2magA9 LYS 14 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2magA9 LYS 14 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.93 2magA9 ALA 15 H 0.03 0.69 0.17 -0.55 8.40 8.74 2magA9 ALA 15 HA 0.02 -0.03 0.36 -0.75 4.34 3.94 2magA9 ALA 15 HB3 -0.02 0.01 0.12 -0.04 1.41 1.49 2magA9 PHE 16 H 0.35 0.59 -0.52 -0.55 8.34 8.20 2magA9 PHE 16 HA 0.00 0.05 0.39 -0.75 4.62 4.30 2magA9 PHE 16 HB2 0.03 0.24 0.16 -0.04 3.15 3.54 2magA9 PHE 16 HB3 0.02 -0.03 -0.02 -0.04 3.06 2.98 2magA9 PHE 16 HD2 0.03 -0.01 -0.07 -0.04 7.28 7.19 2magA9 PHE 16 HE2 0.09 -0.03 -0.04 -0.04 7.38 7.37 2magA9 PHE 16 HZ 0.08 -0.02 -0.03 -0.04 7.32 7.30 2magA9 VAL 17 H 0.19 0.49 0.10 -0.55 8.24 8.46 2magA9 VAL 17 HA 0.07 -0.03 0.38 -0.75 4.13 3.80 2magA9 VAL 17 HB 0.05 0.12 0.18 -0.04 2.12 2.42 2magA9 VAL 17 HG13 0.03 -0.02 0.03 -0.04 0.97 0.96 2magA9 VAL 17 HG23 0.06 0.09 0.16 -0.04 0.95 1.22 2magA9 GLY 18 H 0.06 0.62 -0.70 -0.55 8.43 7.87 2magA9 GLY 18 HA2 0.01 -0.02 0.43 -0.51 4.01 3.92 2magA9 GLY 18 HA3 0.01 0.06 0.28 -0.51 4.01 3.86 2magA9 GLU 19 H 0.00 0.61 -0.01 -0.55 8.60 8.65 2magA9 GLU 19 HA -0.03 0.09 0.96 -0.75 4.29 4.56 2magA9 GLU 19 HB2 -0.10 0.09 0.17 -0.04 2.09 2.21 2magA9 GLU 19 HB3 -0.08 -0.05 0.22 -0.04 1.99 2.04 2magA9 GLU 19 HG2 -0.03 0.01 -0.12 -0.04 2.34 2.16 2magA9 GLU 19 HG3 -0.06 -0.05 0.02 -0.04 2.34 2.22 2magA9 ILE 20 H 0.00 0.15 -0.39 -0.55 8.25 7.46 2magA9 ILE 20 HA -0.03 0.26 0.99 -0.75 4.18 4.65 2magA9 ILE 20 HB 0.04 -0.05 -0.03 -0.04 1.89 1.81 2magA9 ILE 20 HG12 -0.05 0.13 -0.33 -0.04 1.49 1.20 2magA9 ILE 20 HG13 0.10 -0.11 -0.25 -0.04 1.21 0.90 2magA9 ILE 20 HG23 0.03 -0.01 -0.14 -0.04 0.93 0.76 2magA9 ILE 20 HD13 -0.06 0.01 -0.00 -0.04 0.88 0.79 2magA9 MET 21 H 0.01 0.33 0.13 -0.55 8.47 8.40 2magA9 MET 21 HA 0.00 0.17 0.69 -0.75 4.52 4.63 2magA9 MET 21 HB2 0.01 0.18 0.22 -0.04 2.15 2.52 2magA9 MET 21 HB3 0.00 0.00 -0.02 -0.04 2.03 1.97 2magA9 MET 21 HG2 0.01 -0.03 0.03 -0.04 2.63 2.60 2magA9 MET 21 HG3 0.01 -0.00 0.06 -0.04 2.56 2.58 2magA9 MET 21 HE3 0.01 -0.01 -0.00 -0.04 2.10 2.06 2magA9 ASN 22 H -0.00 0.12 -0.05 -0.55 8.53 8.05 2magA9 ASN 22 HA -0.01 0.06 0.43 -0.75 4.76 4.49 2magA9 ASN 22 HB2 -0.01 0.12 0.23 -0.04 2.88 3.18 2magA9 ASN 22 HB3 -0.01 -0.01 0.14 -0.04 2.79 2.87 2magA9 ASN 22 HD21 -0.01 -0.05 0.02 -0.04 7.03 6.95 2magA9 ASN 22 HD22 -0.01 0.01 0.06 -0.04 7.74 7.77 2magA9 SER 23 H -0.02 0.04 -0.58 -0.55 8.46 7.35 2magA9 SER 23 HA -0.02 0.20 0.53 -0.75 4.49 4.45 2magA9 SER 23 HB2 -0.03 0.21 -0.05 -0.04 3.95 4.04 2magA9 SER 23 HB3 -0.03 -0.03 0.01 -0.04 3.93 3.85