============================================================================= 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 -19.032 -6.793 12.642 -99.200 -91.000 PHE 6 1.000 -12.110 -3.944 8.351 -99.200 -91.000 TYR 13 0.840 -4.764 -2.706 10.103 -99.200 -91.000 PHE 22 1.000 9.076 2.516 -1.083 -99.200 -91.000 TRP 25 1.040 11.240 -3.131 -1.172 -99.200 -91.000 TRP6 25 1.020 11.331 -1.764 -3.075 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0rA14 HIS 1 HA -0.20 -0.11 0.15 -0.75 4.63 3.71 1d0rA14 HIS 1 HB2 -0.08 0.02 0.01 -0.04 3.26 3.18 1d0rA14 HIS 1 HB3 -0.06 0.05 -0.08 -0.04 3.20 3.07 1d0rA14 HIS 1 HD2 -0.08 0.07 -0.01 -0.04 6.97 6.90 1d0rA14 HIS 1 HE1 -0.04 0.09 -0.64 -0.04 7.75 7.12 1d0rA14 ALA 2 H -1.18 -0.05 -0.07 -0.55 8.40 6.55 1d0rA14 ALA 2 HA -0.03 0.26 0.70 -0.75 4.34 4.52 1d0rA14 ALA 2 HB3 -0.17 -0.02 0.06 -0.04 1.41 1.24 1d0rA14 GLU 3 H -0.19 -0.06 0.19 -0.55 8.60 8.00 1d0rA14 GLU 3 HA 0.09 0.29 0.75 -0.75 4.29 4.66 1d0rA14 GLU 3 HB2 0.02 0.11 0.08 -0.04 2.09 2.26 1d0rA14 GLU 3 HB3 0.01 0.04 -0.00 -0.04 1.99 2.00 1d0rA14 GLU 3 HG2 0.00 -0.15 -0.20 -0.04 2.34 1.95 1d0rA14 GLU 3 HG3 0.02 0.11 -0.07 -0.04 2.34 2.36 1d0rA14 GLY 4 H -0.34 -0.16 0.12 -0.55 8.43 7.50 1d0rA14 GLY 4 HA2 0.08 0.07 0.34 -0.51 4.01 3.99 1d0rA14 GLY 4 HA3 0.07 0.27 0.73 -0.51 4.01 4.58 1d0rA14 THR 5 H -0.02 0.03 -0.12 -0.55 8.28 7.62 1d0rA14 THR 5 HA 0.09 0.22 0.67 -0.75 4.39 4.62 1d0rA14 THR 5 HB 0.03 -0.02 0.04 -0.04 4.32 4.33 1d0rA14 THR 5 HG23 0.04 0.02 0.07 -0.04 1.22 1.31 1d0rA14 PHE 6 H 0.16 0.00 0.03 -0.55 8.34 7.99 1d0rA14 PHE 6 HA -0.05 -0.00 0.41 -0.75 4.62 4.22 1d0rA14 PHE 6 HB2 -0.06 -0.07 0.09 -0.04 3.15 3.07 1d0rA14 PHE 6 HB3 -0.09 -0.05 0.15 -0.04 3.06 3.03 1d0rA14 PHE 6 HD2 -0.08 -0.04 -0.03 -0.04 7.28 7.09 1d0rA14 PHE 6 HE2 -0.13 0.07 -0.04 -0.04 7.38 7.25 1d0rA14 PHE 6 HZ -0.22 0.08 -0.03 -0.04 7.32 7.11 1d0rA14 THR 7 H -0.01 -0.00 0.21 -0.55 8.28 7.93 1d0rA14 THR 7 HA -0.24 0.23 0.84 -0.75 4.39 4.47 1d0rA14 THR 7 HB -0.05 0.19 -0.04 -0.04 4.32 4.38 1d0rA14 THR 7 HG23 -0.02 0.02 0.09 -0.04 1.22 1.26 1d0rA14 SER 8 H -0.05 0.14 0.19 -0.55 8.46 8.20 1d0rA14 SER 8 HA -0.05 0.11 0.39 -0.75 4.49 4.19 1d0rA14 SER 8 HB2 -0.01 0.09 0.04 -0.04 3.95 4.03 1d0rA14 SER 8 HB3 -0.02 0.06 0.16 -0.04 3.93 4.09 1d0rA14 ASP 9 H -0.08 -0.07 -0.42 -0.55 8.40 7.28 1d0rA14 ASP 9 HA 0.00 0.15 0.52 -0.75 4.63 4.55 1d0rA14 ASP 9 HB2 0.09 0.05 0.04 -0.04 2.71 2.85 1d0rA14 ASP 9 HB3 -0.03 -0.13 0.03 -0.04 2.70 2.53 1d0rA14 VAL 10 H -0.62 -0.01 -0.19 -0.55 8.24 6.87 1d0rA14 VAL 10 HA -0.41 0.02 0.29 -0.75 4.13 3.28 1d0rA14 VAL 10 HB -0.38 0.10 0.14 -0.04 2.12 1.94 1d0rA14 VAL 10 HG13 -0.22 0.01 -0.09 -0.04 0.97 0.64 1d0rA14 VAL 10 HG23 -1.40 -0.00 -0.05 -0.04 0.95 -0.54 1d0rA14 SER 11 H -0.14 0.49 -0.31 -0.55 8.46 7.94 1d0rA14 SER 11 HA -0.04 0.02 0.43 -0.75 4.49 4.15 1d0rA14 SER 11 HB2 -0.04 -0.00 0.02 -0.04 3.95 3.89 1d0rA14 SER 11 HB3 -0.06 0.01 0.06 -0.04 3.93 3.90 1d0rA14 SER 12 H -0.03 0.31 -0.01 -0.55 8.46 8.19 1d0rA14 SER 12 HA -0.01 -0.03 0.39 -0.75 4.49 4.09 1d0rA14 SER 12 HB2 0.02 0.03 0.26 -0.04 3.95 4.23 1d0rA14 SER 12 HB3 0.01 -0.04 0.07 -0.04 3.93 3.93 1d0rA14 TYR 13 H 0.10 0.71 -0.21 -0.55 8.29 8.34 1d0rA14 TYR 13 HA -0.01 -0.01 0.32 -0.75 4.56 4.11 1d0rA14 TYR 13 HB2 -0.02 -0.08 -0.12 -0.04 3.06 2.80 1d0rA14 TYR 13 HB3 -0.07 0.13 -0.00 -0.04 2.98 3.00 1d0rA14 TYR 13 HD2 0.01 0.02 -0.16 -0.04 7.15 6.98 1d0rA14 TYR 13 HE2 0.03 0.00 -0.06 -0.04 6.85 6.78 1d0rA14 LEU 14 H 0.20 0.64 -0.07 -0.55 8.37 8.59 1d0rA14 LEU 14 HA 0.10 -0.01 0.43 -0.75 4.35 4.12 1d0rA14 LEU 14 HB2 0.10 0.05 0.17 -0.04 1.64 1.92 1d0rA14 LEU 14 HB3 0.03 0.09 0.24 -0.04 1.64 1.96 1d0rA14 LEU 14 HG 0.02 -0.07 -0.09 -0.04 1.64 1.45 1d0rA14 LEU 14 HD13 0.07 -0.00 0.04 -0.04 0.93 0.99 1d0rA14 LEU 14 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.84 1d0rA14 GLU 15 H 0.01 0.77 0.00 -0.55 8.60 8.83 1d0rA14 GLU 15 HA -0.02 -0.07 0.40 -0.75 4.29 3.84 1d0rA14 GLU 15 HB2 -0.02 0.05 0.09 -0.04 2.09 2.16 1d0rA14 GLU 15 HB3 -0.02 0.15 0.22 -0.04 1.99 2.30 1d0rA14 GLU 15 HG2 -0.03 -0.00 -0.12 -0.04 2.34 2.15 1d0rA14 GLU 15 HG3 -0.04 -0.05 0.02 -0.04 2.34 2.24 1d0rA14 GLY 16 H -0.04 0.73 -0.10 -0.55 8.43 8.48 1d0rA14 GLY 16 HA2 -0.04 -0.05 0.34 -0.51 4.01 3.75 1d0rA14 GLY 16 HA3 -0.09 0.09 0.30 -0.51 4.01 3.80 1d0rA14 GLN 17 H -0.07 0.42 -0.66 -0.55 8.47 7.61 1d0rA14 GLN 17 HA -0.03 0.09 0.94 -0.75 4.36 4.60 1d0rA14 GLN 17 HB2 -0.10 -0.00 0.04 -0.04 2.15 2.06 1d0rA14 GLN 17 HB3 -0.05 0.13 0.20 -0.04 2.02 2.26 1d0rA14 GLN 17 HG2 -0.02 0.00 -0.00 -0.04 2.40 2.34 1d0rA14 GLN 17 HG3 -0.00 -0.01 -0.14 -0.04 2.39 2.19 1d0rA14 GLN 17 HE21 0.02 0.03 -0.06 -0.04 6.97 6.91 1d0rA14 GLN 17 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.63 1d0rA14 ALA 18 H -0.02 0.72 0.25 -0.55 8.40 8.81 1d0rA14 ALA 18 HA 0.01 -0.01 0.36 -0.75 4.34 3.94 1d0rA14 ALA 18 HB3 -0.02 -0.00 0.07 -0.04 1.41 1.42 1d0rA14 ALA 19 H -0.01 0.69 -0.16 -0.55 8.40 8.37 1d0rA14 ALA 19 HA 0.02 -0.00 0.39 -0.75 4.34 3.99 1d0rA14 ALA 19 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39 1d0rA14 LYS 20 H 0.03 0.29 -0.22 -0.55 8.42 7.97 1d0rA14 LYS 20 HA 0.06 -0.00 0.45 -0.75 4.32 4.08 1d0rA14 LYS 20 HB2 0.01 0.09 0.23 -0.04 1.87 2.17 1d0rA14 LYS 20 HB3 0.02 0.09 0.26 -0.04 1.79 2.12 1d0rA14 LYS 20 HG2 0.03 -0.03 -0.03 -0.04 1.46 1.39 1d0rA14 LYS 20 HG3 0.02 -0.04 0.08 -0.04 1.46 1.49 1d0rA14 LYS 20 HD2 0.00 -0.00 0.06 -0.04 1.69 1.70 1d0rA14 LYS 20 HD3 0.01 -0.03 0.03 -0.04 1.68 1.64 1d0rA14 LYS 20 HE2 -0.01 -0.05 0.05 -0.04 2.99 2.94 1d0rA14 LYS 20 HE3 -0.00 -0.02 0.10 -0.04 2.99 3.03 1d0rA14 GLU 21 H 0.05 0.73 -0.03 -0.55 8.60 8.81 1d0rA14 GLU 21 HA 0.07 0.00 0.35 -0.75 4.29 3.95 1d0rA14 GLU 21 HB2 0.04 0.06 0.00 -0.04 2.09 2.15 1d0rA14 GLU 21 HB3 0.04 -0.00 -0.04 -0.04 1.99 1.95 1d0rA14 GLU 21 HG2 0.03 -0.01 -0.02 -0.04 2.34 2.30 1d0rA14 GLU 21 HG3 0.03 -0.01 -0.02 -0.04 2.34 2.29 1d0rA14 PHE 22 H 0.19 0.42 -0.65 -0.55 8.34 7.75 1d0rA14 PHE 22 HA 0.14 0.02 0.61 -0.75 4.62 4.64 1d0rA14 PHE 22 HB2 -0.05 0.01 0.09 -0.04 3.15 3.16 1d0rA14 PHE 22 HB3 0.03 0.15 0.25 -0.04 3.06 3.45 1d0rA14 PHE 22 HD2 -0.07 0.02 -0.13 -0.04 7.28 7.06 1d0rA14 PHE 22 HE2 -0.00 -0.01 -0.03 -0.04 7.38 7.30 1d0rA14 PHE 22 HZ 0.24 -0.01 -0.02 -0.04 7.32 7.50 1d0rA14 ILE 23 H 0.29 0.62 0.14 -0.55 8.25 8.75 1d0rA14 ILE 23 HA 0.21 -0.02 0.41 -0.75 4.18 4.02 1d0rA14 ILE 23 HB 0.10 0.17 0.26 -0.04 1.89 2.37 1d0rA14 ILE 23 HG12 0.16 -0.06 0.09 -0.04 1.49 1.64 1d0rA14 ILE 23 HG13 0.19 0.21 0.18 -0.04 1.21 1.76 1d0rA14 ILE 23 HG23 0.07 -0.02 -0.01 -0.04 0.93 0.92 1d0rA14 ILE 23 HD13 0.06 -0.03 0.01 -0.04 0.88 0.88 1d0rA14 ALA 24 H 0.09 0.59 -0.30 -0.55 8.40 8.23 1d0rA14 ALA 24 HA 0.02 0.01 0.47 -0.75 4.34 4.09 1d0rA14 ALA 24 HB3 0.05 -0.00 0.01 -0.04 1.41 1.43 1d0rA14 TRP 25 H 0.13 0.30 -0.41 -0.55 7.97 7.45 1d0rA14 TRP 25 HA -0.10 -0.03 0.40 -0.75 4.62 4.13 1d0rA14 TRP 25 HB2 -0.21 0.08 0.31 -0.04 3.23 3.36 1d0rA14 TRP 25 HB3 -0.57 0.11 0.24 -0.04 3.23 2.97 1d0rA14 TRP 25 HD1 -0.08 0.00 0.07 -0.04 7.22 7.18 1d0rA14 TRP 25 HE1 -0.05 -0.03 -0.00 -0.04 10.20 10.08 1d0rA14 TRP 25 HE3 -1.14 0.06 0.01 -0.04 7.59 6.47 1d0rA14 TRP 25 HZ2 -0.03 -0.02 -0.01 -0.04 7.44 7.34 1d0rA14 TRP 25 HZ3 -0.07 -0.02 -0.01 -0.04 7.13 6.99 1d0rA14 TRP 25 HH2 0.01 -0.02 -0.01 -0.04 7.19 7.12 1d0rA14 LEU 26 H -0.12 0.38 -0.31 -0.55 8.37 7.77 1d0rA14 LEU 26 HA -0.50 0.02 0.45 -0.75 4.35 3.56 1d0rA14 LEU 26 HB2 -0.11 0.18 0.18 -0.04 1.64 1.84 1d0rA14 LEU 26 HB3 -0.15 -0.03 0.05 -0.04 1.64 1.46 1d0rA14 LEU 26 HG -0.08 -0.01 0.06 -0.04 1.64 1.56 1d0rA14 LEU 26 HD13 -0.33 -0.02 0.02 -0.04 0.93 0.56 1d0rA14 LEU 26 HD23 -0.26 0.03 0.03 -0.04 0.89 0.64 1d0rA14 VAL 27 H -0.08 0.21 -0.09 -0.55 8.24 7.73 1d0rA14 VAL 27 HA -0.06 0.16 0.36 -0.75 4.13 3.83 1d0rA14 VAL 27 HB -0.01 0.11 0.14 -0.04 2.12 2.32 1d0rA14 VAL 27 HG13 -0.02 0.00 0.03 -0.04 0.97 0.94 1d0rA14 VAL 27 HG23 -0.02 0.02 0.11 -0.04 0.95 1.03 1d0rA14 LYS 28 H -0.09 0.41 -0.86 -0.55 8.42 7.32 1d0rA14 LYS 28 HA -0.02 -0.04 0.37 -0.75 4.32 3.87 1d0rA14 LYS 28 HB2 -0.13 0.14 0.11 -0.04 1.87 1.96 1d0rA14 LYS 28 HB3 -0.01 -0.12 0.06 -0.04 1.79 1.68 1d0rA14 LYS 28 HG2 0.02 0.22 0.07 -0.04 1.46 1.72 1d0rA14 LYS 28 HG3 0.15 -0.10 0.09 -0.04 1.46 1.55 1d0rA14 LYS 28 HD2 0.05 -0.06 -0.01 -0.04 1.69 1.63 1d0rA14 LYS 28 HD3 0.02 -0.01 -0.08 -0.04 1.68 1.57 1d0rA14 LYS 28 HE2 0.08 0.00 -0.34 -0.04 2.99 2.69 1d0rA14 LYS 28 HE3 0.12 -0.03 -0.06 -0.04 2.99 2.98 1d0rA14 GLY 29 H -0.14 0.60 -0.20 -0.55 8.43 8.15 1d0rA14 GLY 29 HA2 -0.07 0.06 0.63 -0.51 4.01 4.11 1d0rA14 GLY 29 HA3 -0.11 -0.04 0.29 -0.51 4.01 3.64 1d0rA14 ARG 30 H -0.08 0.11 -0.21 -0.55 8.46 7.73 1d0rA14 ARG 30 HA -0.04 0.21 0.15 -0.75 4.34 3.91 1d0rA14 ARG 30 HB2 -0.04 0.12 0.18 -0.04 1.90 2.12 1d0rA14 ARG 30 HB3 -0.03 -0.09 0.09 -0.04 1.80 1.73 1d0rA14 ARG 30 HG2 -0.03 0.20 0.00 -0.04 1.67 1.80 1d0rA14 ARG 30 HG3 -0.02 -0.09 0.07 -0.04 1.67 1.59 1d0rA14 ARG 30 HD2 -0.02 0.12 -0.04 -0.04 3.22 3.23 1d0rA14 ARG 30 HD3 -0.02 -0.05 -0.01 -0.04 3.22 3.10