============================================================================= 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 -19.692 -5.562 0.363 -99.200 -91.000 PHE 6 1.000 -15.302 3.371 6.105 -99.200 -91.000 TYR 13 0.840 -5.585 -3.602 10.829 -99.200 -91.000 PHE 22 1.000 10.185 -5.758 2.182 -99.200 -91.000 TRP 25 1.040 10.855 -3.816 6.000 -99.200 -91.000 TRP6 25 1.020 9.839 -2.743 7.811 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0rA8 HIS 1 HA 0.03 0.05 0.14 -0.75 4.63 4.09 1d0rA8 HIS 1 HB2 0.03 0.06 0.08 -0.04 3.26 3.38 1d0rA8 HIS 1 HB3 0.04 -0.02 0.07 -0.04 3.20 3.25 1d0rA8 HIS 1 HD2 0.02 0.06 0.04 -0.04 6.97 7.05 1d0rA8 HIS 1 HE1 0.01 0.07 0.05 -0.04 7.75 7.84 1d0rA8 ALA 2 H -1.79 0.12 0.09 -0.55 8.40 6.28 1d0rA8 ALA 2 HA -0.25 0.05 0.37 -0.75 4.34 3.75 1d0rA8 ALA 2 HB3 -0.20 0.01 0.09 -0.04 1.41 1.27 1d0rA8 GLU 3 H 0.00 0.03 -0.53 -0.55 8.60 7.55 1d0rA8 GLU 3 HA -0.02 0.12 0.53 -0.75 4.29 4.16 1d0rA8 GLU 3 HB2 0.02 -0.05 0.06 -0.04 2.09 2.08 1d0rA8 GLU 3 HB3 0.05 0.01 0.04 -0.04 1.99 2.04 1d0rA8 GLU 3 HG2 0.34 -0.03 -0.05 -0.04 2.34 2.56 1d0rA8 GLU 3 HG3 0.15 -0.03 -0.04 -0.04 2.34 2.38 1d0rA8 GLY 4 H 0.00 0.74 -0.09 -0.55 8.43 8.54 1d0rA8 GLY 4 HA2 0.03 0.03 0.31 -0.51 4.01 3.88 1d0rA8 GLY 4 HA3 -0.01 -0.00 0.34 -0.51 4.01 3.83 1d0rA8 THR 5 H 0.02 -0.00 -0.45 -0.55 8.28 7.31 1d0rA8 THR 5 HA -0.09 0.19 0.79 -0.75 4.39 4.53 1d0rA8 THR 5 HB -0.22 0.26 0.01 -0.04 4.32 4.33 1d0rA8 THR 5 HG23 -1.08 -0.02 -0.02 -0.04 1.22 0.05 1d0rA8 PHE 6 H -0.38 0.21 0.10 -0.55 8.34 7.71 1d0rA8 PHE 6 HA 0.00 0.06 0.42 -0.75 4.62 4.35 1d0rA8 PHE 6 HB2 0.01 0.13 0.22 -0.04 3.15 3.47 1d0rA8 PHE 6 HB3 0.01 -0.08 0.07 -0.04 3.06 3.01 1d0rA8 PHE 6 HD2 0.01 0.04 -0.11 -0.04 7.28 7.18 1d0rA8 PHE 6 HE2 0.01 0.02 -0.04 -0.04 7.38 7.33 1d0rA8 PHE 6 HZ 0.00 0.03 -0.02 -0.04 7.32 7.30 1d0rA8 THR 7 H 0.22 0.66 0.38 -0.55 8.28 8.99 1d0rA8 THR 7 HA 0.08 0.03 0.37 -0.75 4.39 4.13 1d0rA8 THR 7 HB 0.04 0.03 -0.05 -0.04 4.32 4.29 1d0rA8 THR 7 HG23 0.04 0.02 -0.23 -0.04 1.22 1.01 1d0rA8 SER 8 H 0.05 0.47 0.55 -0.55 8.46 8.99 1d0rA8 SER 8 HA 0.03 0.03 0.39 -0.75 4.49 4.19 1d0rA8 SER 8 HB2 0.05 0.03 0.14 -0.04 3.95 4.13 1d0rA8 SER 8 HB3 0.03 0.01 0.06 -0.04 3.93 3.99 1d0rA8 ASP 9 H 0.08 0.07 -0.63 -0.55 8.40 7.38 1d0rA8 ASP 9 HA 0.05 0.18 0.64 -0.75 4.63 4.74 1d0rA8 ASP 9 HB2 0.02 0.07 -0.03 -0.04 2.71 2.73 1d0rA8 ASP 9 HB3 0.05 0.06 -0.03 -0.04 2.70 2.74 1d0rA8 VAL 10 H 0.07 0.03 -0.10 -0.55 8.24 7.69 1d0rA8 VAL 10 HA 0.08 0.05 0.33 -0.75 4.13 3.84 1d0rA8 VAL 10 HB 0.09 0.00 0.15 -0.04 2.12 2.32 1d0rA8 VAL 10 HG13 0.06 0.02 -0.03 -0.04 0.97 0.98 1d0rA8 VAL 10 HG23 0.04 0.01 0.07 -0.04 0.95 1.03 1d0rA8 SER 11 H 0.06 0.57 -0.33 -0.55 8.46 8.22 1d0rA8 SER 11 HA 0.03 -0.03 0.47 -0.75 4.49 4.21 1d0rA8 SER 11 HB2 0.01 -0.01 0.02 -0.04 3.95 3.94 1d0rA8 SER 11 HB3 0.03 0.04 0.05 -0.04 3.93 4.01 1d0rA8 SER 12 H 0.04 0.25 -0.02 -0.55 8.46 8.18 1d0rA8 SER 12 HA 0.01 -0.07 0.36 -0.75 4.49 4.04 1d0rA8 SER 12 HB2 0.03 0.06 0.20 -0.04 3.95 4.20 1d0rA8 SER 12 HB3 0.06 0.10 0.07 -0.04 3.93 4.13 1d0rA8 TYR 13 H 0.13 0.25 -0.98 -0.55 8.29 7.14 1d0rA8 TYR 13 HA 0.00 0.11 0.73 -0.75 4.56 4.65 1d0rA8 TYR 13 HB2 -0.00 -0.03 -0.06 -0.04 3.06 2.93 1d0rA8 TYR 13 HB3 -0.01 0.06 0.07 -0.04 2.98 3.06 1d0rA8 TYR 13 HD2 -0.01 -0.00 -0.01 -0.04 7.15 7.10 1d0rA8 TYR 13 HE2 -0.01 -0.01 -0.02 -0.04 6.85 6.77 1d0rA8 LEU 14 H 0.05 0.58 0.33 -0.55 8.37 8.78 1d0rA8 LEU 14 HA -0.29 0.14 0.77 -0.75 4.35 4.22 1d0rA8 LEU 14 HB2 0.02 -0.01 0.12 -0.04 1.64 1.72 1d0rA8 LEU 14 HB3 0.02 0.02 0.23 -0.04 1.64 1.87 1d0rA8 LEU 14 HG -0.07 0.01 0.06 -0.04 1.64 1.60 1d0rA8 LEU 14 HD13 0.02 -0.00 0.02 -0.04 0.93 0.92 1d0rA8 LEU 14 HD23 -0.02 -0.01 -0.21 -0.04 0.89 0.61 1d0rA8 GLU 15 H -0.01 0.38 0.34 -0.55 8.60 8.75 1d0rA8 GLU 15 HA -0.03 0.10 0.51 -0.75 4.29 4.12 1d0rA8 GLU 15 HB2 -0.01 0.05 0.10 -0.04 2.09 2.19 1d0rA8 GLU 15 HB3 -0.00 -0.03 0.21 -0.04 1.99 2.12 1d0rA8 GLU 15 HG2 -0.03 -0.02 -0.11 -0.04 2.34 2.15 1d0rA8 GLU 15 HG3 -0.01 0.04 -0.06 -0.04 2.34 2.26 1d0rA8 GLY 16 H -0.02 0.64 -0.25 -0.55 8.43 8.24 1d0rA8 GLY 16 HA2 -0.04 -0.10 0.24 -0.51 4.01 3.60 1d0rA8 GLY 16 HA3 -0.03 0.48 0.00 -0.51 4.01 3.95 1d0rA8 GLN 17 H -0.07 0.25 -0.52 -0.55 8.47 7.57 1d0rA8 GLN 17 HA -0.05 0.04 0.70 -0.75 4.36 4.29 1d0rA8 GLN 17 HB2 -0.03 0.03 0.04 -0.04 2.15 2.14 1d0rA8 GLN 17 HB3 -0.05 0.06 0.08 -0.04 2.02 2.07 1d0rA8 GLN 17 HG2 0.07 -0.03 0.02 -0.04 2.40 2.42 1d0rA8 GLN 17 HG3 0.03 0.00 -0.01 -0.04 2.39 2.37 1d0rA8 GLN 17 HE21 0.11 -0.04 -0.16 -0.04 6.97 6.83 1d0rA8 GLN 17 HE22 0.10 0.00 -0.18 -0.04 7.69 7.57 1d0rA8 ALA 18 H -0.04 0.22 -0.00 -0.55 8.40 8.03 1d0rA8 ALA 18 HA 0.01 0.02 0.40 -0.75 4.34 4.02 1d0rA8 ALA 18 HB3 -0.03 -0.00 0.17 -0.04 1.41 1.51 1d0rA8 ALA 19 H -0.05 0.54 -0.39 -0.55 8.40 7.96 1d0rA8 ALA 19 HA -0.07 0.20 0.83 -0.75 4.34 4.55 1d0rA8 ALA 19 HB3 -0.05 -0.02 -0.08 -0.04 1.41 1.22 1d0rA8 LYS 20 H -0.07 0.07 -0.10 -0.55 8.42 7.76 1d0rA8 LYS 20 HA -0.09 0.01 0.32 -0.75 4.32 3.80 1d0rA8 LYS 20 HB2 -0.05 -0.07 0.09 -0.04 1.87 1.80 1d0rA8 LYS 20 HB3 -0.07 0.16 0.25 -0.04 1.79 2.08 1d0rA8 LYS 20 HG2 -0.08 0.04 -0.20 -0.04 1.46 1.18 1d0rA8 LYS 20 HG3 -0.04 -0.02 0.02 -0.04 1.46 1.37 1d0rA8 LYS 20 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 1d0rA8 LYS 20 HD3 -0.02 -0.13 0.09 -0.04 1.68 1.58 1d0rA8 LYS 20 HE2 -0.06 0.15 0.06 -0.04 2.99 3.10 1d0rA8 LYS 20 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.87 1d0rA8 GLU 21 H -0.20 0.79 0.04 -0.55 8.60 8.69 1d0rA8 GLU 21 HA -0.49 0.00 0.46 -0.75 4.29 3.50 1d0rA8 GLU 21 HB2 -0.23 0.12 0.18 -0.04 2.09 2.11 1d0rA8 GLU 21 HB3 -0.41 -0.01 0.04 -0.04 1.99 1.57 1d0rA8 GLU 21 HG2 -0.02 -0.01 0.01 -0.04 2.34 2.27 1d0rA8 GLU 21 HG3 -0.12 -0.08 -0.02 -0.04 2.34 2.08 1d0rA8 PHE 22 H -0.39 0.31 -0.31 -0.55 8.34 7.40 1d0rA8 PHE 22 HA -2.30 0.01 0.44 -0.75 4.62 2.01 1d0rA8 PHE 22 HB2 -0.27 0.14 0.09 -0.04 3.15 3.06 1d0rA8 PHE 22 HB3 -0.26 0.02 0.09 -0.04 3.06 2.88 1d0rA8 PHE 22 HD2 -0.01 0.01 -0.07 -0.04 7.28 7.17 1d0rA8 PHE 22 HE2 0.15 -0.02 0.01 -0.04 7.38 7.49 1d0rA8 PHE 22 HZ 0.15 -0.02 0.01 -0.04 7.32 7.42 1d0rA8 ILE 23 H -0.20 0.64 -0.15 -0.55 8.25 7.99 1d0rA8 ILE 23 HA 0.02 -0.01 0.33 -0.75 4.18 3.76 1d0rA8 ILE 23 HB -0.10 0.20 0.13 -0.04 1.89 2.07 1d0rA8 ILE 23 HG12 -0.04 -0.03 -0.04 -0.04 1.49 1.35 1d0rA8 ILE 23 HG13 -0.08 0.17 -0.12 -0.04 1.21 1.15 1d0rA8 ILE 23 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.74 1d0rA8 ILE 23 HD13 -0.05 -0.04 -0.13 -0.04 0.88 0.62 1d0rA8 ALA 24 H -0.30 0.56 -0.22 -0.55 8.40 7.89 1d0rA8 ALA 24 HA 0.00 -0.04 0.36 -0.75 4.34 3.90 1d0rA8 ALA 24 HB3 -0.12 0.05 0.12 -0.04 1.41 1.41 1d0rA8 TRP 25 H -0.27 0.50 -0.22 -0.55 7.97 7.43 1d0rA8 TRP 25 HA -0.07 -0.08 0.41 -0.75 4.62 4.13 1d0rA8 TRP 25 HB2 -0.21 -0.01 0.20 -0.04 3.23 3.17 1d0rA8 TRP 25 HB3 -0.19 0.03 0.05 -0.04 3.23 3.08 1d0rA8 TRP 25 HD1 -1.74 -0.02 0.06 -0.04 7.22 5.48 1d0rA8 TRP 25 HE1 -0.58 -0.03 -0.03 -0.04 10.20 9.52 1d0rA8 TRP 25 HE3 -0.08 -0.15 -0.05 -0.04 7.59 7.26 1d0rA8 TRP 25 HZ2 -0.09 -0.03 -0.09 -0.04 7.44 7.19 1d0rA8 TRP 25 HZ3 -0.04 -0.06 -0.01 -0.04 7.13 6.97 1d0rA8 TRP 25 HH2 -0.05 -0.05 -0.02 -0.04 7.19 7.03 1d0rA8 LEU 26 H 0.25 0.56 0.04 -0.55 8.37 8.67 1d0rA8 LEU 26 HA 0.19 -0.09 0.33 -0.75 4.35 4.03 1d0rA8 LEU 26 HB2 0.28 0.18 0.14 -0.04 1.64 2.20 1d0rA8 LEU 26 HB3 0.10 0.19 0.18 -0.04 1.64 2.07 1d0rA8 LEU 26 HG 0.17 -0.05 0.06 -0.04 1.64 1.78 1d0rA8 LEU 26 HD13 0.07 -0.02 -0.04 -0.04 0.93 0.89 1d0rA8 LEU 26 HD23 0.06 -0.01 -0.08 -0.04 0.89 0.82 1d0rA8 VAL 27 H 0.10 0.44 -0.53 -0.55 8.24 7.70 1d0rA8 VAL 27 HA 0.05 0.07 0.83 -0.75 4.13 4.33 1d0rA8 VAL 27 HB 0.03 -0.07 0.04 -0.04 2.12 2.08 1d0rA8 VAL 27 HG13 0.03 0.00 -0.07 -0.04 0.97 0.89 1d0rA8 VAL 27 HG23 0.04 0.06 0.05 -0.04 0.95 1.05 1d0rA8 LYS 28 H 0.10 0.69 0.24 -0.55 8.42 8.90 1d0rA8 LYS 28 HA 0.05 0.15 0.84 -0.75 4.32 4.61 1d0rA8 LYS 28 HB2 0.05 -0.05 0.19 -0.04 1.87 2.02 1d0rA8 LYS 28 HB3 0.05 -0.04 -0.05 -0.04 1.79 1.70 1d0rA8 LYS 28 HG2 0.09 0.16 0.14 -0.04 1.46 1.80 1d0rA8 LYS 28 HG3 0.12 0.01 -0.14 -0.04 1.46 1.41 1d0rA8 LYS 28 HD2 0.08 -0.05 -0.01 -0.04 1.69 1.67 1d0rA8 LYS 28 HD3 0.06 -0.02 0.01 -0.04 1.68 1.68 1d0rA8 LYS 28 HE2 0.04 0.01 -0.01 -0.04 2.99 2.99 1d0rA8 LYS 28 HE3 0.04 -0.01 -0.00 -0.04 2.99 2.98 1d0rA8 GLY 29 H 0.10 0.61 0.15 -0.55 8.43 8.74 1d0rA8 GLY 29 HA2 0.01 0.09 0.78 -0.51 4.01 4.38 1d0rA8 GLY 29 HA3 0.04 -0.06 0.34 -0.51 4.01 3.82 1d0rA8 ARG 30 H 0.11 0.51 0.01 -0.55 8.46 8.54 1d0rA8 ARG 30 HA 0.07 0.17 -0.01 -0.75 4.34 3.82 1d0rA8 ARG 30 HB2 0.02 0.15 0.25 -0.04 1.90 2.28 1d0rA8 ARG 30 HB3 0.01 -0.00 0.09 -0.04 1.80 1.85 1d0rA8 ARG 30 HG2 0.02 -0.01 0.03 -0.04 1.67 1.67 1d0rA8 ARG 30 HG3 0.03 -0.05 0.02 -0.04 1.67 1.63 1d0rA8 ARG 30 HD2 0.04 -0.04 0.01 -0.04 3.22 3.19 1d0rA8 ARG 30 HD3 0.06 -0.03 0.01 -0.04 3.22 3.23