============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 18 1.000 -9.507 -0.599 0.190 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a11A5 GLY 1 HA2 0.00 -0.04 0.16 -0.51 4.01 3.62 1a11A5 GLY 1 HA3 0.00 -0.00 0.16 -0.51 4.01 3.65 1a11A5 SER 2 H 0.00 0.23 0.06 -0.55 8.46 8.20 1a11A5 SER 2 HA 0.00 0.06 0.40 -0.75 4.49 4.20 1a11A5 SER 2 HB2 0.00 0.15 -0.14 -0.04 3.95 3.92 1a11A5 SER 2 HB3 0.00 -0.10 0.16 -0.04 3.93 3.95 1a11A5 GLU 3 H 0.00 0.19 0.16 -0.55 8.60 8.40 1a11A5 GLU 3 HA 0.00 0.10 0.34 -0.75 4.29 3.97 1a11A5 GLU 3 HB2 -0.00 -0.01 0.14 -0.04 2.09 2.18 1a11A5 GLU 3 HB3 -0.00 0.05 0.05 -0.04 1.99 2.05 1a11A5 GLU 3 HG2 0.00 0.03 0.06 -0.04 2.34 2.39 1a11A5 GLU 3 HG3 0.00 -0.02 0.07 -0.04 2.34 2.34 1a11A5 LYS 4 H -0.00 0.00 -0.56 -0.55 8.42 7.31 1a11A5 LYS 4 HA -0.00 0.12 0.55 -0.75 4.32 4.23 1a11A5 LYS 4 HB2 -0.00 -0.01 0.16 -0.04 1.87 1.98 1a11A5 LYS 4 HB3 -0.00 0.06 0.02 -0.04 1.79 1.83 1a11A5 LYS 4 HG2 -0.00 0.05 0.02 -0.04 1.46 1.49 1a11A5 LYS 4 HG3 -0.00 0.03 0.01 -0.04 1.46 1.46 1a11A5 LYS 4 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.59 1a11A5 LYS 4 HD3 -0.00 -0.08 0.05 -0.04 1.68 1.61 1a11A5 LYS 4 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 1a11A5 LYS 4 HE3 -0.00 0.04 0.02 -0.04 2.99 3.00 1a11A5 MET 5 H 0.00 0.33 0.17 -0.55 8.47 8.42 1a11A5 MET 5 HA 0.00 -0.02 0.41 -0.75 4.52 4.15 1a11A5 MET 5 HB2 0.00 -0.02 0.25 -0.04 2.15 2.34 1a11A5 MET 5 HB3 0.00 0.04 0.13 -0.04 2.03 2.17 1a11A5 MET 5 HG2 0.00 -0.06 0.16 -0.04 2.63 2.69 1a11A5 MET 5 HG3 0.00 -0.02 0.09 -0.04 2.56 2.59 1a11A5 MET 5 HE3 0.00 -0.01 0.02 -0.04 2.10 2.08 1a11A5 SER 6 H 0.00 0.30 -0.90 -0.55 8.46 7.31 1a11A5 SER 6 HA 0.00 0.08 0.55 -0.75 4.49 4.37 1a11A5 SER 6 HB2 0.00 0.19 -0.13 -0.04 3.95 3.97 1a11A5 SER 6 HB3 0.00 0.02 -0.05 -0.04 3.93 3.87 1a11A5 THR 7 H 0.00 0.48 -0.10 -0.55 8.28 8.11 1a11A5 THR 7 HA 0.00 0.03 0.56 -0.75 4.39 4.22 1a11A5 THR 7 HB -0.00 0.12 0.24 -0.04 4.32 4.64 1a11A5 THR 7 HG23 -0.00 -0.01 0.11 -0.04 1.22 1.29 1a11A5 ALA 8 H 0.00 0.34 -0.43 -0.55 8.40 7.76 1a11A5 ALA 8 HA -0.00 0.08 0.57 -0.75 4.34 4.24 1a11A5 ALA 8 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 1a11A5 ILE 9 H 0.00 0.34 -0.19 -0.55 8.25 7.85 1a11A5 ILE 9 HA 0.00 0.05 0.45 -0.75 4.18 3.93 1a11A5 ILE 9 HB 0.00 -0.04 0.07 -0.04 1.89 1.89 1a11A5 ILE 9 HG12 0.00 0.02 0.32 -0.04 1.49 1.79 1a11A5 ILE 9 HG13 0.00 0.04 0.01 -0.04 1.21 1.22 1a11A5 ILE 9 HG23 0.00 -0.01 0.09 -0.04 0.93 0.97 1a11A5 ILE 9 HD13 0.00 -0.02 0.02 -0.04 0.88 0.84 1a11A5 SER 10 H 0.00 0.30 -0.44 -0.55 8.46 7.78 1a11A5 SER 10 HA 0.01 0.05 0.43 -0.75 4.49 4.22 1a11A5 SER 10 HB2 0.00 0.07 0.16 -0.04 3.95 4.14 1a11A5 SER 10 HB3 0.00 -0.03 0.01 -0.04 3.93 3.87 1a11A5 VAL 11 H 0.00 0.45 -0.14 -0.55 8.24 8.00 1a11A5 VAL 11 HA 0.00 -0.01 0.37 -0.75 4.13 3.73 1a11A5 VAL 11 HB -0.00 0.12 0.15 -0.04 2.12 2.35 1a11A5 VAL 11 HG13 -0.01 -0.02 -0.05 -0.04 0.97 0.86 1a11A5 VAL 11 HG23 -0.00 -0.01 0.11 -0.04 0.95 1.00 1a11A5 LEU 12 H 0.00 0.34 -0.63 -0.55 8.37 7.54 1a11A5 LEU 12 HA 0.01 -0.01 0.38 -0.75 4.35 3.97 1a11A5 LEU 12 HB2 0.01 0.19 0.20 -0.04 1.64 1.99 1a11A5 LEU 12 HB3 0.01 -0.03 -0.01 -0.04 1.64 1.57 1a11A5 LEU 12 HG 0.01 0.02 0.04 -0.04 1.64 1.66 1a11A5 LEU 12 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.87 1a11A5 LEU 12 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 1a11A5 LEU 13 H 0.01 0.50 -0.02 -0.55 8.37 8.31 1a11A5 LEU 13 HA 0.02 -0.02 0.37 -0.75 4.35 3.97 1a11A5 LEU 13 HB2 0.01 0.15 0.19 -0.04 1.64 1.95 1a11A5 LEU 13 HB3 0.01 -0.06 0.04 -0.04 1.64 1.59 1a11A5 LEU 13 HG 0.01 -0.04 0.06 -0.04 1.64 1.63 1a11A5 LEU 13 HD13 0.01 0.10 0.06 -0.04 0.93 1.06 1a11A5 LEU 13 HD23 0.01 -0.00 0.01 -0.04 0.89 0.86 1a11A5 ALA 14 H 0.01 0.41 -0.63 -0.55 8.40 7.65 1a11A5 ALA 14 HA 0.03 -0.01 0.40 -0.75 4.34 4.01 1a11A5 ALA 14 HB3 0.01 0.04 0.16 -0.04 1.41 1.58 1a11A5 GLN 15 H 0.02 0.47 0.11 -0.55 8.47 8.53 1a11A5 GLN 15 HA 0.08 -0.04 0.40 -0.75 4.36 4.04 1a11A5 GLN 15 HB2 0.05 -0.05 0.12 -0.04 2.15 2.23 1a11A5 GLN 15 HB3 0.01 0.01 0.17 -0.04 2.02 2.18 1a11A5 GLN 15 HG2 0.03 0.38 0.16 -0.04 2.40 2.92 1a11A5 GLN 15 HG3 0.05 -0.04 -0.31 -0.04 2.39 2.05 1a11A5 GLN 15 HE21 0.01 0.06 0.02 -0.04 6.97 7.01 1a11A5 GLN 15 HE22 0.01 -0.04 -0.00 -0.04 7.69 7.62 1a11A5 ALA 16 H 0.04 0.34 -0.86 -0.55 8.40 7.38 1a11A5 ALA 16 HA 0.04 -0.01 0.41 -0.75 4.34 4.02 1a11A5 ALA 16 HB3 0.02 0.04 0.09 -0.04 1.41 1.52 1a11A5 VAL 17 H 0.05 0.67 0.10 -0.55 8.24 8.52 1a11A5 VAL 17 HA 0.03 0.01 0.45 -0.75 4.13 3.86 1a11A5 VAL 17 HB 0.07 0.08 0.20 -0.04 2.12 2.43 1a11A5 VAL 17 HG13 0.04 -0.03 -0.01 -0.04 0.97 0.93 1a11A5 VAL 17 HG23 0.03 -0.02 0.07 -0.04 0.95 0.99 1a11A5 PHE 18 H 0.19 0.44 -0.18 -0.55 8.34 8.23 1a11A5 PHE 18 HA 0.00 0.01 0.40 -0.75 4.62 4.28 1a11A5 PHE 18 HB2 0.00 0.00 0.11 -0.04 3.15 3.22 1a11A5 PHE 18 HB3 0.00 0.11 0.21 -0.04 3.06 3.34 1a11A5 PHE 18 HD2 0.00 0.01 0.01 -0.04 7.28 7.26 1a11A5 PHE 18 HE2 0.00 0.00 -0.01 -0.04 7.38 7.33 1a11A5 PHE 18 HZ 0.00 0.00 -0.01 -0.04 7.32 7.27 1a11A5 LEU 19 H 0.15 0.53 -0.01 -0.55 8.37 8.49 1a11A5 LEU 19 HA -0.23 -0.02 0.42 -0.75 4.35 3.77 1a11A5 LEU 19 HB2 -0.01 -0.04 0.10 -0.04 1.64 1.65 1a11A5 LEU 19 HB3 0.08 0.00 0.14 -0.04 1.64 1.82 1a11A5 LEU 19 HG 0.03 0.29 0.10 -0.04 1.64 2.02 1a11A5 LEU 19 HD13 -0.01 -0.03 -0.22 -0.04 0.93 0.63 1a11A5 LEU 19 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.86 1a11A5 LEU 20 H -0.02 0.27 -0.81 -0.55 8.37 7.25 1a11A5 LEU 20 HA -0.03 0.00 0.48 -0.75 4.35 4.05 1a11A5 LEU 20 HB2 -0.00 0.15 0.11 -0.04 1.64 1.85 1a11A5 LEU 20 HB3 -0.01 0.13 0.25 -0.04 1.64 1.97 1a11A5 LEU 20 HG -0.02 -0.04 -0.05 -0.04 1.64 1.49 1a11A5 LEU 20 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 1a11A5 LEU 20 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 1a11A5 LEU 21 H -0.10 0.61 -0.03 -0.55 8.37 8.30 1a11A5 LEU 21 HA -0.05 0.06 0.56 -0.75 4.35 4.16 1a11A5 LEU 21 HB2 -0.04 -0.01 0.12 -0.04 1.64 1.66 1a11A5 LEU 21 HB3 -0.14 0.11 0.21 -0.04 1.64 1.78 1a11A5 LEU 21 HG -0.09 -0.00 -0.30 -0.04 1.64 1.20 1a11A5 LEU 21 HD13 -0.03 -0.01 0.03 -0.04 0.93 0.87 1a11A5 LEU 21 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.80 1a11A5 THR 22 H -0.25 0.44 -0.02 -0.55 8.28 7.90 1a11A5 THR 22 HA -0.13 0.04 0.42 -0.75 4.39 3.97 1a11A5 THR 22 HB -0.17 -0.02 0.09 -0.04 4.32 4.17 1a11A5 THR 22 HG23 -0.59 0.05 0.05 -0.04 1.22 0.69 1a11A5 SER 23 H -0.10 0.28 -0.56 -0.55 8.46 7.54 1a11A5 SER 23 HA -0.05 0.07 0.60 -0.75 4.49 4.36 1a11A5 SER 23 HB2 -0.05 0.34 0.22 -0.04 3.95 4.42 1a11A5 SER 23 HB3 -0.03 -0.03 -0.04 -0.04 3.93 3.79 1a11A5 GLN 24 H -0.05 0.35 -0.18 -0.55 8.47 8.04 1a11A5 GLN 24 HA -0.02 0.05 0.54 -0.75 4.36 4.16 1a11A5 GLN 24 HB2 -0.03 0.23 0.25 -0.04 2.15 2.56 1a11A5 GLN 24 HB3 -0.02 -0.06 0.02 -0.04 2.02 1.92 1a11A5 GLN 24 HG2 -0.02 -0.06 0.08 -0.04 2.40 2.37 1a11A5 GLN 24 HG3 -0.02 -0.02 0.04 -0.04 2.39 2.35 1a11A5 GLN 24 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.91 1a11A5 GLN 24 HE22 -0.01 -0.05 0.01 -0.04 7.69 7.59 1a11A5 ARG 25 H -0.05 0.24 -0.58 -0.55 8.46 7.51 1a11A5 ARG 25 HA -0.02 0.14 0.59 -0.75 4.34 4.29 1a11A5 ARG 25 HB2 -0.04 0.10 0.02 -0.04 1.90 1.93 1a11A5 ARG 25 HB3 -0.04 0.01 0.06 -0.04 1.80 1.78 1a11A5 ARG 25 HG2 -0.03 -0.05 0.01 -0.04 1.67 1.57 1a11A5 ARG 25 HG3 -0.02 -0.00 0.05 -0.04 1.67 1.65 1a11A5 ARG 25 HD2 -0.02 -0.05 -0.00 -0.04 3.22 3.11 1a11A5 ARG 25 HD3 -0.02 0.04 -0.04 -0.04 3.22 3.15