============================================================================= 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 -18.696 -3.890 2.601 -99.200 -91.000 PHE 6 1.000 -15.257 1.379 9.450 -99.200 -91.000 TYR 13 0.840 -3.696 0.155 10.452 -99.200 -91.000 PHE 22 1.000 10.791 -0.022 -2.140 -99.200 -91.000 TRP 25 1.040 15.082 -3.346 -0.141 -99.200 -91.000 TRP6 25 1.020 14.976 -2.494 -2.317 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0rA1 HIS 1 HA 0.02 -0.20 0.19 -0.75 4.63 3.88 1d0rA1 HIS 1 HB2 0.04 -0.00 0.07 -0.04 3.26 3.33 1d0rA1 HIS 1 HB3 0.04 0.03 -0.01 -0.04 3.20 3.22 1d0rA1 HIS 1 HD2 0.01 0.05 -0.05 -0.04 6.97 6.94 1d0rA1 HIS 1 HE1 -0.01 0.02 0.04 -0.04 7.75 7.75 1d0rA1 ALA 2 H -0.82 -0.05 0.00 -0.55 8.40 6.99 1d0rA1 ALA 2 HA -0.40 -0.01 0.32 -0.75 4.34 3.49 1d0rA1 ALA 2 HB3 -0.11 0.03 0.25 -0.04 1.41 1.54 1d0rA1 GLU 3 H -0.22 0.07 0.08 -0.55 8.60 7.99 1d0rA1 GLU 3 HA -0.02 -0.07 0.25 -0.75 4.29 3.70 1d0rA1 GLU 3 HB2 -0.05 0.06 0.05 -0.04 2.09 2.11 1d0rA1 GLU 3 HB3 -0.02 0.07 0.06 -0.04 1.99 2.06 1d0rA1 GLU 3 HG2 -0.06 0.00 0.10 -0.04 2.34 2.34 1d0rA1 GLU 3 HG3 0.01 0.08 0.04 -0.04 2.34 2.43 1d0rA1 GLY 4 H -0.02 0.05 -0.33 -0.55 8.43 7.59 1d0rA1 GLY 4 HA2 0.00 -0.01 0.30 -0.51 4.01 3.80 1d0rA1 GLY 4 HA3 0.00 0.17 0.59 -0.51 4.01 4.26 1d0rA1 THR 5 H 0.00 0.40 -0.11 -0.55 8.28 8.02 1d0rA1 THR 5 HA 0.06 0.01 0.24 -0.75 4.39 3.94 1d0rA1 THR 5 HB -0.01 -0.13 -0.60 -0.04 4.32 3.54 1d0rA1 THR 5 HG23 0.05 0.00 0.05 -0.04 1.22 1.28 1d0rA1 PHE 6 H 0.13 0.11 0.06 -0.55 8.34 8.08 1d0rA1 PHE 6 HA 0.02 -0.03 0.43 -0.75 4.62 4.29 1d0rA1 PHE 6 HB2 0.02 -0.01 -0.01 -0.04 3.15 3.10 1d0rA1 PHE 6 HB3 0.03 0.39 0.25 -0.04 3.06 3.69 1d0rA1 PHE 6 HD2 0.02 0.05 0.05 -0.04 7.28 7.35 1d0rA1 PHE 6 HE2 0.00 -0.00 -0.00 -0.04 7.38 7.33 1d0rA1 PHE 6 HZ -0.01 0.01 -0.01 -0.04 7.32 7.27 1d0rA1 THR 7 H -0.01 0.68 -0.00 -0.55 8.28 8.40 1d0rA1 THR 7 HA -0.38 0.02 0.31 -0.75 4.39 3.58 1d0rA1 THR 7 HB 0.01 -0.14 -0.22 -0.04 4.32 3.93 1d0rA1 THR 7 HG23 0.00 0.00 -0.15 -0.04 1.22 1.03 1d0rA1 SER 8 H -0.06 0.27 -0.52 -0.55 8.46 7.61 1d0rA1 SER 8 HA -0.03 -0.03 0.37 -0.75 4.49 4.04 1d0rA1 SER 8 HB2 -0.00 -0.01 0.12 -0.04 3.95 4.02 1d0rA1 SER 8 HB3 0.01 0.03 0.14 -0.04 3.93 4.07 1d0rA1 ASP 9 H -0.06 0.56 -0.04 -0.55 8.40 8.31 1d0rA1 ASP 9 HA 0.03 0.03 0.36 -0.75 4.63 4.29 1d0rA1 ASP 9 HB2 0.12 0.04 0.13 -0.04 2.71 2.95 1d0rA1 ASP 9 HB3 -0.04 0.03 0.10 -0.04 2.70 2.75 1d0rA1 VAL 10 H -0.23 0.14 -0.05 -0.55 8.24 7.56 1d0rA1 VAL 10 HA 0.01 0.01 0.34 -0.75 4.13 3.74 1d0rA1 VAL 10 HB -0.23 0.10 0.10 -0.04 2.12 2.05 1d0rA1 VAL 10 HG13 -0.04 0.00 -0.06 -0.04 0.97 0.84 1d0rA1 VAL 10 HG23 -0.29 0.00 0.04 -0.04 0.95 0.66 1d0rA1 SER 11 H -0.08 0.41 -0.40 -0.55 8.46 7.85 1d0rA1 SER 11 HA -0.00 -0.01 0.47 -0.75 4.49 4.19 1d0rA1 SER 11 HB2 -0.04 -0.01 0.06 -0.04 3.95 3.92 1d0rA1 SER 11 HB3 -0.02 0.07 0.17 -0.04 3.93 4.11 1d0rA1 SER 12 H -0.00 0.71 0.23 -0.55 8.46 8.86 1d0rA1 SER 12 HA -0.00 -0.06 0.39 -0.75 4.49 4.06 1d0rA1 SER 12 HB2 0.01 0.00 0.15 -0.04 3.95 4.07 1d0rA1 SER 12 HB3 0.04 0.04 0.15 -0.04 3.93 4.13 1d0rA1 TYR 13 H 0.12 0.72 -0.38 -0.55 8.29 8.19 1d0rA1 TYR 13 HA 0.00 -0.02 0.40 -0.75 4.56 4.20 1d0rA1 TYR 13 HB2 0.01 -0.07 -0.04 -0.04 3.06 2.93 1d0rA1 TYR 13 HB3 -0.01 0.21 0.11 -0.04 2.98 3.24 1d0rA1 TYR 13 HD2 0.01 0.02 -0.03 -0.04 7.15 7.11 1d0rA1 TYR 13 HE2 0.01 0.00 -0.05 -0.04 6.85 6.77 1d0rA1 LEU 14 H 0.10 0.58 0.08 -0.55 8.37 8.57 1d0rA1 LEU 14 HA -0.19 -0.05 0.42 -0.75 4.35 3.77 1d0rA1 LEU 14 HB2 -0.02 0.16 0.27 -0.04 1.64 2.02 1d0rA1 LEU 14 HB3 -0.03 -0.07 0.07 -0.04 1.64 1.57 1d0rA1 LEU 14 HG 0.12 0.23 0.20 -0.04 1.64 2.15 1d0rA1 LEU 14 HD13 0.01 -0.04 0.02 -0.04 0.93 0.88 1d0rA1 LEU 14 HD23 0.05 -0.02 0.06 -0.04 0.89 0.94 1d0rA1 GLU 15 H -0.06 0.54 -0.25 -0.55 8.60 8.28 1d0rA1 GLU 15 HA -0.06 -0.04 0.39 -0.75 4.29 3.82 1d0rA1 GLU 15 HB2 -0.04 0.18 0.22 -0.04 2.09 2.41 1d0rA1 GLU 15 HB3 -0.04 -0.04 0.04 -0.04 1.99 1.91 1d0rA1 GLU 15 HG2 -0.03 -0.04 -0.00 -0.04 2.34 2.23 1d0rA1 GLU 15 HG3 -0.03 0.06 -0.01 -0.04 2.34 2.32 1d0rA1 GLY 16 H -0.08 0.74 0.11 -0.55 8.43 8.65 1d0rA1 GLY 16 HA2 -0.05 -0.06 0.36 -0.51 4.01 3.75 1d0rA1 GLY 16 HA3 -0.07 0.01 0.33 -0.51 4.01 3.76 1d0rA1 GLN 17 H -0.30 0.60 -0.48 -0.55 8.47 7.74 1d0rA1 GLN 17 HA -0.14 0.04 0.66 -0.75 4.36 4.16 1d0rA1 GLN 17 HB2 -0.75 0.19 0.07 -0.04 2.15 1.61 1d0rA1 GLN 17 HB3 -0.25 -0.04 0.13 -0.04 2.02 1.82 1d0rA1 GLN 17 HG2 -0.30 -0.02 -0.02 -0.04 2.40 2.02 1d0rA1 GLN 17 HG3 -0.17 -0.04 -0.01 -0.04 2.39 2.12 1d0rA1 GLN 17 HE21 0.03 -0.01 -0.02 -0.04 6.97 6.94 1d0rA1 GLN 17 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 1d0rA1 ALA 18 H -0.14 0.65 0.22 -0.55 8.40 8.58 1d0rA1 ALA 18 HA -0.04 -0.06 0.39 -0.75 4.34 3.88 1d0rA1 ALA 18 HB3 -0.05 0.02 0.17 -0.04 1.41 1.51 1d0rA1 ALA 19 H -0.04 0.57 -0.18 -0.55 8.40 8.20 1d0rA1 ALA 19 HA 0.01 -0.08 0.34 -0.75 4.34 3.86 1d0rA1 ALA 19 HB3 -0.01 0.06 0.01 -0.04 1.41 1.44 1d0rA1 LYS 20 H 0.01 0.60 -0.35 -0.55 8.42 8.12 1d0rA1 LYS 20 HA 0.05 -0.05 0.38 -0.75 4.32 3.96 1d0rA1 LYS 20 HB2 0.02 0.02 0.13 -0.04 1.87 1.99 1d0rA1 LYS 20 HB3 0.03 -0.06 0.01 -0.04 1.79 1.73 1d0rA1 LYS 20 HG2 -0.01 0.37 0.12 -0.04 1.46 1.90 1d0rA1 LYS 20 HG3 0.01 -0.08 0.05 -0.04 1.46 1.39 1d0rA1 LYS 20 HD2 0.02 -0.07 0.05 -0.04 1.69 1.65 1d0rA1 LYS 20 HD3 0.02 -0.08 0.07 -0.04 1.68 1.65 1d0rA1 LYS 20 HE2 0.01 -0.08 0.05 -0.04 2.99 2.93 1d0rA1 LYS 20 HE3 0.01 -0.06 0.06 -0.04 2.99 2.96 1d0rA1 GLU 21 H 0.04 0.48 -0.06 -0.55 8.60 8.52 1d0rA1 GLU 21 HA 0.05 0.02 0.38 -0.75 4.29 3.99 1d0rA1 GLU 21 HB2 0.02 0.03 0.14 -0.04 2.09 2.24 1d0rA1 GLU 21 HB3 0.05 -0.00 0.08 -0.04 1.99 2.09 1d0rA1 GLU 21 HG2 -0.01 -0.01 0.00 -0.04 2.34 2.28 1d0rA1 GLU 21 HG3 0.01 -0.01 -0.16 -0.04 2.34 2.14 1d0rA1 PHE 22 H 0.20 0.31 -0.11 -0.55 8.34 8.18 1d0rA1 PHE 22 HA 0.24 0.07 0.61 -0.75 4.62 4.78 1d0rA1 PHE 22 HB2 -0.00 -0.02 0.09 -0.04 3.15 3.17 1d0rA1 PHE 22 HB3 0.06 0.07 0.13 -0.04 3.06 3.27 1d0rA1 PHE 22 HD2 0.01 0.02 -0.21 -0.04 7.28 7.06 1d0rA1 PHE 22 HE2 0.08 0.01 -0.04 -0.04 7.38 7.39 1d0rA1 PHE 22 HZ 0.37 0.01 -0.02 -0.04 7.32 7.63 1d0rA1 ILE 23 H 0.26 0.49 0.05 -0.55 8.25 8.50 1d0rA1 ILE 23 HA 0.24 -0.01 0.33 -0.75 4.18 3.99 1d0rA1 ILE 23 HB 0.11 0.11 -0.09 -0.04 1.89 1.99 1d0rA1 ILE 23 HG12 0.10 -0.03 0.01 -0.04 1.49 1.53 1d0rA1 ILE 23 HG13 0.06 0.00 -0.04 -0.04 1.21 1.19 1d0rA1 ILE 23 HG23 0.06 0.01 -0.10 -0.04 0.93 0.86 1d0rA1 ILE 23 HD13 0.07 -0.01 0.03 -0.04 0.88 0.93 1d0rA1 ALA 24 H 0.11 0.63 -0.39 -0.55 8.40 8.20 1d0rA1 ALA 24 HA 0.02 0.07 0.65 -0.75 4.34 4.33 1d0rA1 ALA 24 HB3 0.05 0.01 0.02 -0.04 1.41 1.45 1d0rA1 TRP 25 H 0.15 0.32 -0.06 -0.55 7.97 7.84 1d0rA1 TRP 25 HA -0.12 0.14 0.31 -0.75 4.62 4.20 1d0rA1 TRP 25 HB2 -0.23 0.10 0.25 -0.04 3.23 3.31 1d0rA1 TRP 25 HB3 -0.63 0.05 0.24 -0.04 3.23 2.85 1d0rA1 TRP 25 HD1 -0.11 0.23 0.06 -0.04 7.22 7.36 1d0rA1 TRP 25 HE1 -0.09 0.01 0.01 -0.04 10.20 10.09 1d0rA1 TRP 25 HE3 -1.85 0.01 -0.01 -0.04 7.59 5.69 1d0rA1 TRP 25 HZ2 -0.06 0.00 -0.03 -0.04 7.44 7.31 1d0rA1 TRP 25 HZ3 -0.09 -0.02 -0.03 -0.04 7.13 6.94 1d0rA1 TRP 25 HH2 -0.02 -0.02 -0.03 -0.04 7.19 7.08 1d0rA1 LEU 26 H -0.23 0.34 -0.29 -0.55 8.37 7.65 1d0rA1 LEU 26 HA -0.88 -0.00 0.24 -0.75 4.35 2.96 1d0rA1 LEU 26 HB2 -0.15 0.10 -0.04 -0.04 1.64 1.51 1d0rA1 LEU 26 HB3 -0.24 -0.04 0.05 -0.04 1.64 1.38 1d0rA1 LEU 26 HG -0.22 0.16 0.00 -0.04 1.64 1.53 1d0rA1 LEU 26 HD13 0.11 -0.01 -0.01 -0.04 0.93 0.97 1d0rA1 LEU 26 HD23 -0.70 -0.02 -0.03 -0.04 0.89 0.10 1d0rA1 VAL 27 H -0.19 0.46 -0.76 -0.55 8.24 7.20 1d0rA1 VAL 27 HA -0.13 0.08 0.79 -0.75 4.13 4.12 1d0rA1 VAL 27 HB -0.05 0.10 0.17 -0.04 2.12 2.30 1d0rA1 VAL 27 HG13 -0.04 -0.02 -0.02 -0.04 0.97 0.84 1d0rA1 VAL 27 HG23 -0.07 -0.01 -0.08 -0.04 0.95 0.75 1d0rA1 LYS 28 H -0.07 0.61 0.11 -0.55 8.42 8.51 1d0rA1 LYS 28 HA -0.01 0.01 0.53 -0.75 4.32 4.09 1d0rA1 LYS 28 HB2 0.01 -0.04 0.02 -0.04 1.87 1.82 1d0rA1 LYS 28 HB3 0.05 0.03 -0.23 -0.04 1.79 1.60 1d0rA1 LYS 28 HG2 0.05 0.00 0.09 -0.04 1.46 1.56 1d0rA1 LYS 28 HG3 0.04 -0.03 0.03 -0.04 1.46 1.45 1d0rA1 LYS 28 HD2 0.16 0.03 0.18 -0.04 1.69 2.02 1d0rA1 LYS 28 HD3 0.07 -0.03 0.06 -0.04 1.68 1.73 1d0rA1 LYS 28 HE2 0.05 -0.05 0.01 -0.04 2.99 2.96 1d0rA1 LYS 28 HE3 0.09 -0.02 -0.05 -0.04 2.99 2.96 1d0rA1 GLY 29 H -0.13 0.29 -0.86 -0.55 8.43 7.19 1d0rA1 GLY 29 HA2 0.07 0.06 0.65 -0.51 4.01 4.28 1d0rA1 GLY 29 HA3 -0.42 0.04 0.12 -0.51 4.01 3.23 1d0rA1 ARG 30 H -0.09 0.18 0.09 -0.55 8.46 8.08 1d0rA1 ARG 30 HA -0.04 0.19 0.62 -0.75 4.34 4.36 1d0rA1 ARG 30 HB2 -0.06 0.05 0.15 -0.04 1.90 2.00 1d0rA1 ARG 30 HB3 -0.05 -0.03 0.09 -0.04 1.80 1.77 1d0rA1 ARG 30 HG2 -0.12 0.03 -0.21 -0.04 1.67 1.33 1d0rA1 ARG 30 HG3 -0.14 0.09 -0.04 -0.04 1.67 1.54 1d0rA1 ARG 30 HD2 -0.07 -0.02 0.05 -0.04 3.22 3.14 1d0rA1 ARG 30 HD3 -0.07 -0.03 0.01 -0.04 3.22 3.08