============================================================================= 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 -9.304 0.441 4.027 -99.200 -91.000 HIS 7 0.900 -10.192 -3.122 -6.032 -99.200 -91.000 PHE 12 1.000 -2.340 2.983 3.440 -99.200 -91.000 PHE 16 1.000 4.681 -2.758 5.235 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2magA4 GLY 1 HA2 0.04 0.06 0.23 -0.51 4.01 3.82 2magA4 GLY 1 HA3 0.02 0.06 0.18 -0.51 4.01 3.76 2magA4 ILE 2 H -0.01 0.20 0.15 -0.55 8.25 8.04 2magA4 ILE 2 HA 0.01 0.20 0.75 -0.75 4.18 4.38 2magA4 ILE 2 HB -0.04 0.06 0.09 -0.04 1.89 1.95 2magA4 ILE 2 HG12 -0.05 0.00 -0.25 -0.04 1.49 1.15 2magA4 ILE 2 HG13 -0.07 -0.01 0.02 -0.04 1.21 1.12 2magA4 ILE 2 HG23 -0.03 0.02 0.13 -0.04 0.93 1.01 2magA4 ILE 2 HD13 -0.05 0.02 -0.00 -0.04 0.88 0.80 2magA4 GLY 3 H -0.05 0.14 0.12 -0.55 8.43 8.09 2magA4 GLY 3 HA2 -0.15 0.10 0.36 -0.51 4.01 3.81 2magA4 GLY 3 HA3 -0.15 0.10 0.31 -0.51 4.01 3.76 2magA4 LYS 4 H -0.06 0.12 -0.45 -0.55 8.42 7.47 2magA4 LYS 4 HA -0.13 0.11 0.44 -0.75 4.32 3.99 2magA4 LYS 4 HB2 -0.02 0.03 0.02 -0.04 1.87 1.86 2magA4 LYS 4 HB3 -0.00 0.05 0.00 -0.04 1.79 1.80 2magA4 LYS 4 HG2 -0.03 -0.00 -0.38 -0.04 1.46 1.00 2magA4 LYS 4 HG3 0.01 -0.01 -0.04 -0.04 1.46 1.39 2magA4 LYS 4 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.63 2magA4 LYS 4 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.64 2magA4 LYS 4 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.91 2magA4 LYS 4 HE3 -0.06 -0.01 -0.07 -0.04 2.99 2.80 2magA4 PHE 5 H 0.11 0.28 -0.30 -0.55 8.34 7.87 2magA4 PHE 5 HA -0.05 0.02 0.32 -0.75 4.62 4.15 2magA4 PHE 5 HB2 -0.06 0.35 0.29 -0.04 3.15 3.69 2magA4 PHE 5 HB3 -0.07 0.02 0.18 -0.04 3.06 3.15 2magA4 PHE 5 HD2 -0.08 0.01 -0.17 -0.04 7.28 7.00 2magA4 PHE 5 HE2 -0.16 -0.00 -0.01 -0.04 7.38 7.16 2magA4 PHE 5 HZ -0.19 0.01 -0.01 -0.04 7.32 7.10 2magA4 LEU 6 H 0.11 0.64 -0.29 -0.55 8.37 8.29 2magA4 LEU 6 HA 0.16 0.01 0.36 -0.75 4.35 4.12 2magA4 LEU 6 HB2 -0.06 0.13 0.13 -0.04 1.64 1.80 2magA4 LEU 6 HB3 0.07 -0.02 0.00 -0.04 1.64 1.65 2magA4 LEU 6 HG 0.01 0.22 0.09 -0.04 1.64 1.91 2magA4 LEU 6 HD13 -0.03 -0.03 -0.06 -0.04 0.93 0.77 2magA4 LEU 6 HD23 0.00 -0.02 0.01 -0.04 0.89 0.85 2magA4 HIS 7 H -0.05 0.43 -0.13 -0.55 8.41 8.12 2magA4 HIS 7 HA 0.03 -0.02 0.37 -0.75 4.63 4.25 2magA4 HIS 7 HB2 0.01 0.16 0.22 -0.04 3.26 3.61 2magA4 HIS 7 HB3 0.01 -0.06 0.04 -0.04 3.20 3.15 2magA4 HIS 7 HD2 0.02 -0.09 0.01 -0.04 6.97 6.87 2magA4 HIS 7 HE1 0.01 -0.04 -0.01 -0.04 7.75 7.67 2magA4 SER 8 H 0.07 0.62 -0.36 -0.55 8.46 8.24 2magA4 SER 8 HA 0.04 -0.01 0.45 -0.75 4.49 4.22 2magA4 SER 8 HB2 -0.10 -0.04 0.05 -0.04 3.95 3.82 2magA4 SER 8 HB3 -0.28 0.22 0.19 -0.04 3.93 4.01 2magA4 ALA 9 H 0.06 0.69 0.03 -0.55 8.40 8.64 2magA4 ALA 9 HA 0.01 -0.06 0.39 -0.75 4.34 3.93 2magA4 ALA 9 HB3 0.12 0.02 0.13 -0.04 1.41 1.64 2magA4 LYS 10 H 0.10 0.51 -0.36 -0.55 8.42 8.12 2magA4 LYS 10 HA 0.07 -0.02 0.34 -0.75 4.32 3.96 2magA4 LYS 10 HB2 0.06 -0.00 0.15 -0.04 1.87 2.04 2magA4 LYS 10 HB3 0.05 0.16 0.14 -0.04 1.79 2.10 2magA4 LYS 10 HG2 0.03 -0.03 -0.07 -0.04 1.46 1.35 2magA4 LYS 10 HG3 0.03 -0.04 0.07 -0.04 1.46 1.48 2magA4 LYS 10 HD2 -0.01 0.04 0.04 -0.04 1.69 1.72 2magA4 LYS 10 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.61 2magA4 LYS 10 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 2magA4 LYS 10 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 2magA4 LYS 11 H 0.11 0.43 -0.25 -0.55 8.42 8.15 2magA4 LYS 11 HA 0.07 -0.01 0.46 -0.75 4.32 4.09 2magA4 LYS 11 HB2 0.08 -0.01 0.19 -0.04 1.87 2.09 2magA4 LYS 11 HB3 0.18 0.11 0.19 -0.04 1.79 2.23 2magA4 LYS 11 HG2 0.04 -0.06 -0.08 -0.04 1.46 1.33 2magA4 LYS 11 HG3 0.04 -0.03 0.08 -0.04 1.46 1.51 2magA4 LYS 11 HD2 0.08 0.00 -0.01 -0.04 1.69 1.72 2magA4 LYS 11 HD3 0.02 -0.02 0.00 -0.04 1.68 1.65 2magA4 LYS 11 HE2 0.04 0.00 0.04 -0.04 2.99 3.02 2magA4 LYS 11 HE3 0.05 0.01 0.04 -0.04 2.99 3.05 2magA4 PHE 12 H 0.37 0.46 -0.03 -0.55 8.34 8.59 2magA4 PHE 12 HA 0.06 -0.04 0.38 -0.75 4.62 4.27 2magA4 PHE 12 HB2 0.08 0.10 0.25 -0.04 3.15 3.54 2magA4 PHE 12 HB3 0.12 -0.03 -0.03 -0.04 3.06 3.09 2magA4 PHE 12 HD2 0.06 0.02 -0.02 -0.04 7.28 7.30 2magA4 PHE 12 HE2 0.01 -0.00 -0.02 -0.04 7.38 7.33 2magA4 PHE 12 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.27 2magA4 GLY 13 H 0.21 0.72 -0.26 -0.55 8.43 8.55 2magA4 GLY 13 HA2 0.12 -0.03 0.32 -0.51 4.01 3.91 2magA4 GLY 13 HA3 0.08 0.09 0.31 -0.51 4.01 3.98 2magA4 LYS 14 H 0.09 0.48 -0.31 -0.55 8.42 8.12 2magA4 LYS 14 HA 0.06 0.02 0.48 -0.75 4.32 4.12 2magA4 LYS 14 HB2 0.04 0.14 0.27 -0.04 1.87 2.28 2magA4 LYS 14 HB3 0.02 -0.04 0.14 -0.04 1.79 1.87 2magA4 LYS 14 HG2 0.03 -0.01 0.07 -0.04 1.46 1.51 2magA4 LYS 14 HG3 0.02 -0.01 0.05 -0.04 1.46 1.47 2magA4 LYS 14 HD2 0.01 -0.00 -0.07 -0.04 1.69 1.59 2magA4 LYS 14 HD3 0.03 -0.05 0.06 -0.04 1.68 1.67 2magA4 LYS 14 HE2 0.02 0.00 0.02 -0.04 2.99 2.99 2magA4 LYS 14 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 2magA4 ALA 15 H 0.00 0.44 0.09 -0.55 8.40 8.38 2magA4 ALA 15 HA -0.04 -0.02 0.38 -0.75 4.34 3.91 2magA4 ALA 15 HB3 -0.19 0.02 0.10 -0.04 1.41 1.31 2magA4 PHE 16 H 0.17 0.64 -0.57 -0.55 8.34 8.02 2magA4 PHE 16 HA -0.01 -0.01 0.36 -0.75 4.62 4.20 2magA4 PHE 16 HB2 0.06 0.02 0.02 -0.04 3.15 3.21 2magA4 PHE 16 HB3 0.03 0.26 0.16 -0.04 3.06 3.47 2magA4 PHE 16 HD2 0.06 0.01 -0.22 -0.04 7.28 7.08 2magA4 PHE 16 HE2 0.04 -0.02 -0.03 -0.04 7.38 7.33 2magA4 PHE 16 HZ 0.03 -0.01 -0.02 -0.04 7.32 7.27 2magA4 VAL 17 H 0.19 0.57 -0.08 -0.55 8.24 8.37 2magA4 VAL 17 HA 0.19 0.00 0.44 -0.75 4.13 4.01 2magA4 VAL 17 HB 0.06 0.12 0.22 -0.04 2.12 2.48 2magA4 VAL 17 HG13 0.05 -0.03 -0.03 -0.04 0.97 0.92 2magA4 VAL 17 HG23 0.09 0.08 0.15 -0.04 0.95 1.23 2magA4 GLY 18 H 0.03 0.42 -0.15 -0.55 8.43 8.19 2magA4 GLY 18 HA2 -0.01 -0.01 0.37 -0.51 4.01 3.85 2magA4 GLY 18 HA3 -0.02 0.03 0.31 -0.51 4.01 3.82 2magA4 GLU 19 H -0.08 0.48 -0.37 -0.55 8.60 8.08 2magA4 GLU 19 HA -0.10 0.07 0.45 -0.75 4.29 3.95 2magA4 GLU 19 HB2 -0.27 0.07 0.19 -0.04 2.09 2.04 2magA4 GLU 19 HB3 -0.36 -0.02 -0.03 -0.04 1.99 1.55 2magA4 GLU 19 HG2 -0.15 0.04 0.06 -0.04 2.34 2.25 2magA4 GLU 19 HG3 -0.14 -0.04 0.02 -0.04 2.34 2.14 2magA4 ILE 20 H -0.07 0.44 -0.21 -0.55 8.25 7.86 2magA4 ILE 20 HA -0.05 0.02 0.35 -0.75 4.18 3.75 2magA4 ILE 20 HB 0.06 0.13 0.18 -0.04 1.89 2.22 2magA4 ILE 20 HG12 0.04 0.35 0.10 -0.04 1.49 1.94 2magA4 ILE 20 HG13 0.27 -0.09 0.00 -0.04 1.21 1.36 2magA4 ILE 20 HG23 0.05 -0.03 -0.08 -0.04 0.93 0.82 2magA4 ILE 20 HD13 -0.00 -0.03 -0.06 -0.04 0.88 0.76 2magA4 MET 21 H -0.00 0.57 -0.11 -0.55 8.47 8.38 2magA4 MET 21 HA 0.00 -0.04 0.34 -0.75 4.52 4.07 2magA4 MET 21 HB2 -0.01 0.14 0.18 -0.04 2.15 2.42 2magA4 MET 21 HB3 -0.01 -0.06 -0.02 -0.04 2.03 1.91 2magA4 MET 21 HG2 0.01 -0.03 0.04 -0.04 2.63 2.61 2magA4 MET 21 HG3 0.01 -0.03 -0.03 -0.04 2.56 2.47 2magA4 MET 21 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07 2magA4 ASN 22 H -0.03 0.42 -0.56 -0.55 8.53 7.80 2magA4 ASN 22 HA -0.02 0.08 1.00 -0.75 4.76 5.07 2magA4 ASN 22 HB2 -0.02 -0.06 -0.03 -0.04 2.88 2.72 2magA4 ASN 22 HB3 -0.04 0.08 0.18 -0.04 2.79 2.97 2magA4 ASN 22 HD21 -0.02 0.03 0.04 -0.04 7.03 7.04 2magA4 ASN 22 HD22 -0.02 -0.05 -0.02 -0.04 7.74 7.61 2magA4 SER 23 H -0.02 0.17 -0.08 -0.55 8.46 7.98 2magA4 SER 23 HA -0.05 0.30 0.68 -0.75 4.49 4.67 2magA4 SER 23 HB2 -0.02 -0.05 0.09 -0.04 3.95 3.94 2magA4 SER 23 HB3 -0.02 -0.07 0.08 -0.04 3.93 3.87