============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 1 0.900 -19.324 -2.103 4.608 -99.200 -91.000 PHE 6 1.000 -11.692 -4.623 9.176 -99.200 -91.000 TYR 13 0.840 -3.905 -0.753 9.839 -99.200 -91.000 PHE 22 1.000 7.183 -3.596 0.365 -99.200 -91.000 TRP 25 1.040 12.086 -6.078 1.004 -99.200 -91.000 TRP6 25 1.020 11.646 -5.588 -1.243 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0rA13 HIS 1 HA 0.03 -0.03 0.15 -0.75 4.63 4.03 1d0rA13 HIS 1 HB2 0.01 -0.01 0.11 -0.04 3.26 3.34 1d0rA13 HIS 1 HB3 0.02 -0.01 0.08 -0.04 3.20 3.25 1d0rA13 HIS 1 HD2 0.02 0.00 0.01 -0.04 6.97 6.96 1d0rA13 HIS 1 HE1 0.03 -0.01 -0.01 -0.04 7.75 7.72 1d0rA13 ALA 2 H 0.01 0.35 0.14 -0.55 8.40 8.36 1d0rA13 ALA 2 HA 0.02 0.10 0.61 -0.75 4.34 4.32 1d0rA13 ALA 2 HB3 -0.02 0.02 -0.04 -0.04 1.41 1.33 1d0rA13 GLU 3 H 0.01 0.17 0.07 -0.55 8.60 8.30 1d0rA13 GLU 3 HA 0.01 0.05 0.41 -0.75 4.29 4.00 1d0rA13 GLU 3 HB2 -0.00 0.01 -0.13 -0.04 2.09 1.93 1d0rA13 GLU 3 HB3 0.01 0.12 0.05 -0.04 1.99 2.13 1d0rA13 GLU 3 HG2 0.01 0.02 0.04 -0.04 2.34 2.37 1d0rA13 GLU 3 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 1d0rA13 GLY 4 H 0.03 0.78 0.39 -0.55 8.43 9.08 1d0rA13 GLY 4 HA2 0.04 0.04 0.35 -0.51 4.01 3.93 1d0rA13 GLY 4 HA3 0.03 0.06 0.53 -0.51 4.01 4.12 1d0rA13 THR 5 H 0.04 0.12 0.04 -0.55 8.28 7.93 1d0rA13 THR 5 HA 0.06 0.00 0.37 -0.75 4.39 4.07 1d0rA13 THR 5 HB 0.06 0.05 0.06 -0.04 4.32 4.44 1d0rA13 THR 5 HG23 0.09 0.01 0.06 -0.04 1.22 1.33 1d0rA13 PHE 6 H 0.09 0.09 0.15 -0.55 8.34 8.11 1d0rA13 PHE 6 HA -0.05 -0.15 0.40 -0.75 4.62 4.07 1d0rA13 PHE 6 HB2 -0.05 -0.06 -0.17 -0.04 3.15 2.83 1d0rA13 PHE 6 HB3 -0.06 0.29 -0.01 -0.04 3.06 3.24 1d0rA13 PHE 6 HD2 -0.10 0.04 -0.03 -0.04 7.28 7.15 1d0rA13 PHE 6 HE2 -0.09 0.02 0.02 -0.04 7.38 7.29 1d0rA13 PHE 6 HZ -0.07 0.02 0.02 -0.04 7.32 7.25 1d0rA13 THR 7 H 0.07 0.58 -1.01 -0.55 8.28 7.38 1d0rA13 THR 7 HA -0.08 0.12 0.70 -0.75 4.39 4.38 1d0rA13 THR 7 HB 0.03 0.14 0.30 -0.04 4.32 4.75 1d0rA13 THR 7 HG23 -0.09 -0.01 0.06 -0.04 1.22 1.14 1d0rA13 SER 8 H -0.07 0.50 -0.22 -0.55 8.46 8.12 1d0rA13 SER 8 HA -0.02 0.05 0.34 -0.75 4.49 4.10 1d0rA13 SER 8 HB2 0.02 0.13 0.31 -0.04 3.95 4.36 1d0rA13 SER 8 HB3 0.00 -0.05 0.13 -0.04 3.93 3.97 1d0rA13 ASP 9 H -0.01 0.30 -0.37 -0.55 8.40 7.76 1d0rA13 ASP 9 HA 0.00 0.09 0.30 -0.75 4.63 4.27 1d0rA13 ASP 9 HB2 0.02 0.13 0.06 -0.04 2.71 2.88 1d0rA13 ASP 9 HB3 -0.04 -0.10 -0.01 -0.04 2.70 2.52 1d0rA13 VAL 10 H -0.23 0.08 -0.15 -0.55 8.24 7.40 1d0rA13 VAL 10 HA -0.26 0.00 0.39 -0.75 4.13 3.50 1d0rA13 VAL 10 HB -0.38 0.07 0.08 -0.04 2.12 1.85 1d0rA13 VAL 10 HG13 -0.28 0.02 -0.07 -0.04 0.97 0.60 1d0rA13 VAL 10 HG23 -1.43 -0.01 0.14 -0.04 0.95 -0.40 1d0rA13 SER 11 H -0.10 0.52 -0.16 -0.55 8.46 8.17 1d0rA13 SER 11 HA -0.04 0.01 0.42 -0.75 4.49 4.12 1d0rA13 SER 11 HB2 -0.04 0.00 0.16 -0.04 3.95 4.03 1d0rA13 SER 11 HB3 -0.03 -0.01 0.10 -0.04 3.93 3.95 1d0rA13 SER 12 H -0.01 0.37 -0.01 -0.55 8.46 8.26 1d0rA13 SER 12 HA -0.01 0.04 0.51 -0.75 4.49 4.28 1d0rA13 SER 12 HB2 -0.01 -0.00 0.07 -0.04 3.95 3.97 1d0rA13 SER 12 HB3 -0.00 0.02 0.08 -0.04 3.93 3.99 1d0rA13 TYR 13 H 0.08 0.58 -0.15 -0.55 8.29 8.25 1d0rA13 TYR 13 HA -0.04 -0.01 0.34 -0.75 4.56 4.09 1d0rA13 TYR 13 HB2 -0.09 -0.09 -0.16 -0.04 3.06 2.68 1d0rA13 TYR 13 HB3 -0.11 0.13 0.14 -0.04 2.98 3.10 1d0rA13 TYR 13 HD2 -0.04 -0.01 -0.21 -0.04 7.15 6.85 1d0rA13 TYR 13 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.79 1d0rA13 LEU 14 H 0.11 0.73 -0.11 -0.55 8.37 8.55 1d0rA13 LEU 14 HA 0.10 -0.03 0.37 -0.75 4.35 4.04 1d0rA13 LEU 14 HB2 -0.00 0.20 0.20 -0.04 1.64 2.00 1d0rA13 LEU 14 HB3 -0.01 -0.03 0.04 -0.04 1.64 1.60 1d0rA13 LEU 14 HG -0.02 0.12 0.10 -0.04 1.64 1.80 1d0rA13 LEU 14 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.83 1d0rA13 LEU 14 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.85 1d0rA13 GLU 15 H -0.01 0.33 -0.06 -0.55 8.60 8.31 1d0rA13 GLU 15 HA -0.05 -0.02 0.40 -0.75 4.29 3.87 1d0rA13 GLU 15 HB2 -0.03 0.10 0.21 -0.04 2.09 2.33 1d0rA13 GLU 15 HB3 -0.04 -0.02 0.04 -0.04 1.99 1.94 1d0rA13 GLU 15 HG2 -0.03 0.04 0.12 -0.04 2.34 2.43 1d0rA13 GLU 15 HG3 -0.04 -0.00 0.06 -0.04 2.34 2.32 1d0rA13 GLY 16 H -0.04 0.62 -0.09 -0.55 8.43 8.37 1d0rA13 GLY 16 HA2 -0.05 -0.04 0.38 -0.51 4.01 3.79 1d0rA13 GLY 16 HA3 -0.11 0.01 0.31 -0.51 4.01 3.72 1d0rA13 GLN 17 H -0.08 0.76 -0.03 -0.55 8.47 8.58 1d0rA13 GLN 17 HA -0.04 -0.05 0.40 -0.75 4.36 3.92 1d0rA13 GLN 17 HB2 0.06 -0.06 0.08 -0.04 2.15 2.20 1d0rA13 GLN 17 HB3 0.08 0.24 0.25 -0.04 2.02 2.55 1d0rA13 GLN 17 HG2 0.10 -0.02 -0.01 -0.04 2.40 2.43 1d0rA13 GLN 17 HG3 0.07 -0.03 -0.20 -0.04 2.39 2.19 1d0rA13 GLN 17 HE21 0.06 -0.02 -0.01 -0.04 6.97 6.96 1d0rA13 GLN 17 HE22 0.09 -0.01 -0.00 -0.04 7.69 7.73 1d0rA13 ALA 18 H 0.02 0.72 0.01 -0.55 8.40 8.61 1d0rA13 ALA 18 HA 0.16 -0.06 0.36 -0.75 4.34 4.04 1d0rA13 ALA 18 HB3 -0.07 0.02 0.10 -0.04 1.41 1.42 1d0rA13 ALA 19 H -0.00 0.79 -0.00 -0.55 8.40 8.64 1d0rA13 ALA 19 HA 0.04 -0.04 0.37 -0.75 4.34 3.96 1d0rA13 ALA 19 HB3 0.00 0.05 0.12 -0.04 1.41 1.54 1d0rA13 LYS 20 H 0.04 0.43 -0.20 -0.55 8.42 8.14 1d0rA13 LYS 20 HA 0.05 -0.01 0.40 -0.75 4.32 4.02 1d0rA13 LYS 20 HB2 0.04 0.15 0.27 -0.04 1.87 2.29 1d0rA13 LYS 20 HB3 0.03 -0.05 0.06 -0.04 1.79 1.78 1d0rA13 LYS 20 HG2 0.01 -0.06 0.05 -0.04 1.46 1.42 1d0rA13 LYS 20 HG3 0.01 -0.01 0.11 -0.04 1.46 1.52 1d0rA13 LYS 20 HD2 -0.04 -0.10 -0.02 -0.04 1.69 1.49 1d0rA13 LYS 20 HD3 -0.02 0.29 0.09 -0.04 1.68 2.00 1d0rA13 LYS 20 HE2 -0.00 -0.05 0.03 -0.04 2.99 2.93 1d0rA13 LYS 20 HE3 -0.03 -0.07 0.01 -0.04 2.99 2.86 1d0rA13 GLU 21 H 0.09 0.43 0.07 -0.55 8.60 8.64 1d0rA13 GLU 21 HA 0.04 -0.03 0.38 -0.75 4.29 3.92 1d0rA13 GLU 21 HB2 0.16 0.13 0.20 -0.04 2.09 2.53 1d0rA13 GLU 21 HB3 -0.01 -0.04 0.03 -0.04 1.99 1.93 1d0rA13 GLU 21 HG2 0.04 -0.03 -0.01 -0.04 2.34 2.30 1d0rA13 GLU 21 HG3 0.02 -0.04 0.06 -0.04 2.34 2.34 1d0rA13 PHE 22 H 0.36 0.75 -0.30 -0.55 8.34 8.60 1d0rA13 PHE 22 HA 0.26 -0.02 0.55 -0.75 4.62 4.64 1d0rA13 PHE 22 HB2 0.05 0.18 0.05 -0.04 3.15 3.39 1d0rA13 PHE 22 HB3 0.16 -0.02 -0.04 -0.04 3.06 3.11 1d0rA13 PHE 22 HD2 0.09 0.09 -0.01 -0.04 7.28 7.40 1d0rA13 PHE 22 HE2 -0.39 -0.01 -0.03 -0.04 7.38 6.91 1d0rA13 PHE 22 HZ -0.41 -0.01 -0.03 -0.04 7.32 6.83 1d0rA13 ILE 23 H 0.21 0.75 0.10 -0.55 8.25 8.76 1d0rA13 ILE 23 HA 0.13 -0.03 0.33 -0.75 4.18 3.86 1d0rA13 ILE 23 HB 0.09 0.19 0.32 -0.04 1.89 2.45 1d0rA13 ILE 23 HG12 0.05 -0.05 -0.01 -0.04 1.49 1.44 1d0rA13 ILE 23 HG13 0.06 -0.03 0.04 -0.04 1.21 1.24 1d0rA13 ILE 23 HG23 0.05 -0.03 -0.16 -0.04 0.93 0.75 1d0rA13 ILE 23 HD13 0.09 -0.00 0.00 -0.04 0.88 0.93 1d0rA13 ALA 24 H 0.10 0.62 -0.38 -0.55 8.40 8.19 1d0rA13 ALA 24 HA 0.04 -0.03 0.48 -0.75 4.34 4.08 1d0rA13 ALA 24 HB3 0.05 0.03 0.07 -0.04 1.41 1.52 1d0rA13 TRP 25 H 0.15 0.64 0.10 -0.55 7.97 8.32 1d0rA13 TRP 25 HA -0.11 -0.05 0.42 -0.75 4.62 4.13 1d0rA13 TRP 25 HB2 -0.40 0.11 0.22 -0.04 3.23 3.11 1d0rA13 TRP 25 HB3 -0.25 0.06 0.24 -0.04 3.23 3.24 1d0rA13 TRP 25 HD1 -0.16 -0.01 0.09 -0.04 7.22 7.10 1d0rA13 TRP 25 HE1 -0.10 -0.02 0.02 -0.04 10.20 10.05 1d0rA13 TRP 25 HE3 0.02 0.04 -0.03 -0.04 7.59 7.58 1d0rA13 TRP 25 HZ2 -0.02 -0.02 -0.01 -0.04 7.44 7.36 1d0rA13 TRP 25 HZ3 0.20 0.00 -0.03 -0.04 7.13 7.25 1d0rA13 TRP 25 HH2 0.07 -0.01 -0.02 -0.04 7.19 7.18 1d0rA13 LEU 26 H 0.16 0.77 -0.35 -0.55 8.37 8.40 1d0rA13 LEU 26 HA -0.28 0.05 0.43 -0.75 4.35 3.80 1d0rA13 LEU 26 HB2 0.09 0.05 0.06 -0.04 1.64 1.80 1d0rA13 LEU 26 HB3 0.01 -0.08 0.11 -0.04 1.64 1.63 1d0rA13 LEU 26 HG 0.46 0.04 -0.01 -0.04 1.64 2.09 1d0rA13 LEU 26 HD13 0.30 0.01 -0.14 -0.04 0.93 1.06 1d0rA13 LEU 26 HD23 -0.06 0.02 -0.06 -0.04 0.89 0.76 1d0rA13 VAL 27 H -0.16 0.63 -0.25 -0.55 8.24 7.92 1d0rA13 VAL 27 HA -0.06 0.01 0.34 -0.75 4.13 3.67 1d0rA13 VAL 27 HB -0.07 0.02 -0.05 -0.04 2.12 1.98 1d0rA13 VAL 27 HG13 -0.05 -0.01 0.09 -0.04 0.97 0.96 1d0rA13 VAL 27 HG23 -0.13 -0.01 0.02 -0.04 0.95 0.78 1d0rA13 LYS 28 H -0.01 0.59 -0.18 -0.55 8.42 8.26 1d0rA13 LYS 28 HA 0.02 0.01 0.26 -0.75 4.32 3.86 1d0rA13 LYS 28 HB2 -0.01 0.18 -0.10 -0.04 1.87 1.90 1d0rA13 LYS 28 HB3 0.01 -0.06 0.15 -0.04 1.79 1.84 1d0rA13 LYS 28 HG2 0.01 -0.04 0.03 -0.04 1.46 1.42 1d0rA13 LYS 28 HG3 -0.01 -0.03 -0.14 -0.04 1.46 1.24 1d0rA13 LYS 28 HD2 0.00 -0.04 -0.03 -0.04 1.69 1.58 1d0rA13 LYS 28 HD3 -0.01 0.01 -0.08 -0.04 1.68 1.56 1d0rA13 LYS 28 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1d0rA13 LYS 28 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 1d0rA13 GLY 29 H 0.03 0.54 0.07 -0.55 8.43 8.52 1d0rA13 GLY 29 HA2 0.03 -0.10 0.34 -0.51 4.01 3.77 1d0rA13 GLY 29 HA3 0.01 0.14 0.80 -0.51 4.01 4.46 1d0rA13 ARG 30 H -0.00 0.64 0.02 -0.55 8.46 8.57 1d0rA13 ARG 30 HA 0.02 0.10 0.43 -0.75 4.34 4.13 1d0rA13 ARG 30 HB2 -0.02 -0.02 0.01 -0.04 1.90 1.83 1d0rA13 ARG 30 HB3 -0.00 -0.03 0.06 -0.04 1.80 1.79 1d0rA13 ARG 30 HG2 0.00 0.03 -0.18 -0.04 1.67 1.47 1d0rA13 ARG 30 HG3 -0.00 -0.06 -0.71 -0.04 1.67 0.86 1d0rA13 ARG 30 HD2 -0.01 -0.05 -0.04 -0.04 3.22 3.07 1d0rA13 ARG 30 HD3 -0.01 -0.02 -0.07 -0.04 3.22 3.09