============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TRP 2 1.040 28.698 -9.975 15.766 -99.200 -91.000 TRP6 2 1.020 29.168 -12.254 16.195 -99.200 -91.000 PHE 8 1.000 27.796 2.489 9.344 -99.200 -91.000 HIS 11 0.900 36.560 2.347 6.340 -99.200 -91.000 PHE 20 1.000 25.304 9.567 -4.237 -99.200 -91.000 HIS 22 0.900 19.033 14.115 3.721 -99.200 -91.000 PHE 27 1.000 18.254 18.664 -2.860 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ds2C1 LEU 2 HA -0.34 -0.04 0.24 -0.75 4.35 3.45 2ds2C1 LEU 2 HB2 -0.06 -0.03 0.14 -0.04 1.64 1.65 2ds2C1 LEU 2 HB3 -0.08 -0.06 0.04 -0.04 1.64 1.50 2ds2C1 LEU 2 HG -0.11 0.04 0.04 -0.04 1.64 1.58 2ds2C1 LEU 2 HD13 -0.06 0.01 0.02 -0.04 0.93 0.86 2ds2C1 LEU 2 HD23 -0.16 0.01 0.04 -0.04 0.89 0.73 2ds2C1 TRP 3 H -0.53 0.19 0.11 -0.55 7.97 7.19 2ds2C1 TRP 3 HA 0.02 0.09 0.37 -0.75 4.62 4.34 2ds2C1 TRP 3 HB2 0.01 -0.04 0.12 -0.04 3.23 3.28 2ds2C1 TRP 3 HB3 0.01 0.04 0.03 -0.04 3.23 3.28 2ds2C1 TRP 3 HD1 0.01 0.01 0.03 -0.04 7.22 7.22 2ds2C1 TRP 3 HE1 0.00 0.03 0.02 -0.04 10.20 10.21 2ds2C1 TRP 3 HE3 0.01 -0.03 0.04 -0.04 7.59 7.56 2ds2C1 TRP 3 HZ2 0.00 0.02 0.02 -0.04 7.44 7.44 2ds2C1 TRP 3 HZ3 0.00 0.01 0.02 -0.04 7.13 7.13 2ds2C1 TRP 3 HH2 0.00 0.02 0.02 -0.04 7.19 7.19 2ds2C1 ARG 4 H 0.20 0.12 -0.13 -0.55 8.46 8.10 2ds2C1 ARG 4 HA 0.13 0.08 0.39 -0.75 4.34 4.18 2ds2C1 ARG 4 HB2 0.11 0.02 0.09 -0.04 1.90 2.09 2ds2C1 ARG 4 HB3 0.07 -0.00 0.03 -0.04 1.80 1.85 2ds2C1 ARG 4 HG2 0.07 0.01 -0.23 -0.04 1.67 1.48 2ds2C1 ARG 4 HG3 0.07 0.01 0.05 -0.04 1.67 1.76 2ds2C1 ARG 4 HD2 0.06 0.01 -0.00 -0.04 3.22 3.24 2ds2C1 ARG 4 HD3 0.04 0.01 -0.04 -0.04 3.22 3.20 2ds2C1 CYS 5 H 0.06 0.27 -0.31 -0.55 8.50 7.98 2ds2C1 CYS 5 HA 0.08 0.06 0.53 -0.75 4.58 4.50 2ds2C1 CYS 5 HB2 0.02 0.22 0.12 -0.04 2.97 3.28 2ds2C1 CYS 5 HB3 0.03 -0.01 0.02 -0.04 2.97 2.97 2ds2C1 GLN 6 H 0.11 0.47 -0.04 -0.55 8.47 8.46 2ds2C1 GLN 6 HA 0.13 0.03 0.45 -0.75 4.36 4.22 2ds2C1 ARG 7 H 0.13 0.46 -0.26 -0.55 8.46 8.24 2ds2C1 ARG 7 HA 0.09 0.04 0.48 -0.75 4.34 4.19 2ds2C1 ARG 7 HB2 0.09 0.14 0.13 -0.04 1.90 2.21 2ds2C1 ARG 7 HB3 0.05 -0.03 0.02 -0.04 1.80 1.80 2ds2C1 ARG 7 HG2 0.06 -0.03 0.01 -0.04 1.67 1.67 2ds2C1 ARG 7 HG3 0.11 0.12 0.00 -0.04 1.67 1.86 2ds2C1 ARG 7 HD2 0.03 -0.00 -0.00 -0.04 3.22 3.20 2ds2C1 ARG 7 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17 2ds2C1 GLN 8 H 0.13 0.36 -0.20 -0.55 8.47 8.20 2ds2C1 GLN 8 HA 0.09 0.05 0.50 -0.75 4.36 4.25 2ds2C1 GLN 8 HB2 0.15 0.10 0.14 -0.04 2.15 2.50 2ds2C1 GLN 8 HB3 0.22 -0.03 0.05 -0.04 2.02 2.22 2ds2C1 GLN 8 HG2 0.09 -0.04 0.03 -0.04 2.40 2.44 2ds2C1 GLN 8 HG3 0.09 0.23 0.11 -0.04 2.39 2.79 2ds2C1 GLN 8 HE21 0.08 -0.01 -0.01 -0.04 6.97 6.99 2ds2C1 GLN 8 HE22 0.08 -0.00 -0.00 -0.04 7.69 7.73 2ds2C1 PHE 9 H 0.26 0.46 -0.26 -0.55 8.34 8.25 2ds2C1 PHE 9 HA 0.09 0.02 0.39 -0.75 4.62 4.36 2ds2C1 PHE 9 HB2 0.05 0.04 0.10 -0.04 3.15 3.30 2ds2C1 PHE 9 HB3 0.05 0.20 0.20 -0.04 3.06 3.47 2ds2C1 PHE 9 HD2 0.04 0.01 -0.06 -0.04 7.28 7.24 2ds2C1 PHE 9 HE2 0.03 0.03 -0.11 -0.04 7.38 7.29 2ds2C1 PHE 9 HZ 0.02 0.06 -0.00 -0.04 7.32 7.36 2ds2C1 LEU 10 H 0.14 0.50 -0.13 -0.55 8.37 8.33 2ds2C1 LEU 10 HA -0.18 -0.02 0.41 -0.75 4.35 3.81 2ds2C1 LEU 10 HB2 0.03 0.10 0.15 -0.04 1.64 1.88 2ds2C1 LEU 10 HB3 -0.01 -0.03 0.02 -0.04 1.64 1.58 2ds2C1 LEU 10 HG 0.19 0.12 0.10 -0.04 1.64 2.01 2ds2C1 LEU 10 HD13 0.08 -0.02 -0.03 -0.04 0.93 0.92 2ds2C1 LEU 10 HD23 0.04 -0.02 -0.00 -0.04 0.89 0.87 2ds2C1 GLN 11 H -0.02 0.58 -0.17 -0.55 8.47 8.32 2ds2C1 GLN 11 HA -0.12 0.00 0.43 -0.75 4.36 3.92 2ds2C1 GLN 11 HB2 -0.09 0.02 0.14 -0.04 2.15 2.18 2ds2C1 GLN 11 HB3 -0.14 0.05 0.21 -0.04 2.02 2.09 2ds2C1 GLN 11 HG2 -0.63 -0.00 -0.17 -0.04 2.40 1.56 2ds2C1 GLN 11 HG3 -0.20 -0.04 0.08 -0.04 2.39 2.20 2ds2C1 GLN 11 HE21 -0.02 -0.02 -0.00 -0.04 6.97 6.88 2ds2C1 GLN 11 HE22 -0.16 -0.01 -0.00 -0.04 7.69 7.48 2ds2C1 HIS 12 H -0.03 0.37 -0.58 -0.55 8.41 7.62 2ds2C1 HIS 12 HA -0.04 0.21 0.93 -0.75 4.63 4.98 2ds2C1 HIS 12 HB2 -0.03 0.10 0.19 -0.04 3.26 3.48 2ds2C1 HIS 12 HB3 -0.03 -0.11 0.23 -0.04 3.20 3.25 2ds2C1 HIS 12 HD2 -0.01 -0.02 0.02 -0.04 6.97 6.91 2ds2C1 HIS 12 HE1 0.02 -0.03 -0.01 -0.04 7.75 7.68 2ds2C1 GLN 13 H -0.10 0.43 -0.34 -0.55 8.47 7.91 2ds2C1 GLN 13 HA -0.10 0.11 0.33 -0.75 4.36 3.94 2ds2C1 GLN 13 HB2 -0.03 0.03 -0.00 -0.04 2.15 2.11 2ds2C1 GLN 13 HB3 -0.04 -0.03 0.23 -0.04 2.02 2.14 2ds2C1 GLN 13 HG2 -0.01 -0.02 -0.01 -0.04 2.40 2.32 2ds2C1 GLN 13 HG3 -0.04 0.06 0.04 -0.04 2.39 2.41 2ds2C1 GLN 13 HE21 -0.06 0.12 0.12 -0.04 6.97 7.11 2ds2C1 GLN 13 HE22 -0.05 -0.01 0.05 -0.04 7.69 7.64 2ds2C1 ARG 14 H -0.38 0.43 -0.19 -0.55 8.46 7.78 2ds2C1 ARG 14 HA -1.84 0.06 0.16 -0.75 4.34 1.97 2ds2C1 ARG 14 HB2 -0.20 0.13 0.07 -0.04 1.90 1.87 2ds2C1 ARG 14 HB3 -0.36 -0.03 0.12 -0.04 1.80 1.49 2ds2C1 ARG 14 HG2 -0.36 0.00 -0.08 -0.04 1.67 1.19 2ds2C1 ARG 14 HG3 -0.19 -0.05 -0.37 -0.04 1.67 1.01 2ds2C1 ARG 14 HD2 -0.04 -0.00 -0.05 -0.04 3.22 3.08 2ds2C1 ARG 14 HD3 -0.03 0.01 -0.05 -0.04 3.22 3.10 2ds2C1 LEU 15 H -0.16 0.53 -0.39 -0.55 8.37 7.80 2ds2C1 LEU 15 HA 0.01 0.07 0.35 -0.75 4.35 4.02 2ds2C1 LEU 15 HB2 0.23 0.17 -0.10 -0.04 1.64 1.90 2ds2C1 LEU 15 HB3 0.10 -0.17 0.24 -0.04 1.64 1.76 2ds2C1 LEU 15 HG 0.14 0.03 -0.07 -0.04 1.64 1.70 2ds2C1 LEU 15 HD13 0.21 -0.00 -0.03 -0.04 0.93 1.07 2ds2C1 LEU 15 HD23 0.02 0.02 0.08 -0.04 0.89 0.97 2ds2C1 ARG 16 H -0.03 0.43 -0.17 -0.55 8.46 8.13 2ds2C1 ARG 16 HA 0.04 0.09 0.33 -0.75 4.34 4.05 2ds2C1 ARG 16 HB2 0.01 -0.05 0.11 -0.04 1.90 1.93 2ds2C1 ARG 16 HB3 0.02 -0.03 0.04 -0.04 1.80 1.79 2ds2C1 ARG 16 HG2 -0.00 -0.05 0.06 -0.04 1.67 1.64 2ds2C1 ARG 16 HG3 -0.05 0.60 0.20 -0.04 1.67 2.38 2ds2C1 ARG 16 HD2 -0.00 -0.05 0.03 -0.04 3.22 3.16 2ds2C1 ARG 16 HD3 -0.02 -0.00 0.05 -0.04 3.22 3.20 2ds2C1 ALA 17 H 0.03 0.11 -0.26 -0.55 8.40 7.74 2ds2C1 ALA 17 HA 0.06 0.09 0.46 -0.75 4.34 4.20 2ds2C1 ALA 17 HB3 0.03 0.02 0.05 -0.04 1.41 1.47 2ds2C1 CYS 18 H 0.06 0.20 -0.12 -0.55 8.50 8.10 2ds2C1 CYS 18 HA 0.12 0.04 0.51 -0.75 4.58 4.50 2ds2C1 CYS 18 HB2 0.11 0.19 0.17 -0.04 2.97 3.40 2ds2C1 CYS 18 HB3 0.11 -0.01 0.05 -0.04 2.97 3.07 2ds2C1 GLN 19 H 0.10 0.54 -0.11 -0.55 8.47 8.46 2ds2C1 GLN 19 HA 0.11 0.01 0.43 -0.75 4.36 4.15 2ds2C1 GLN 19 HB2 0.08 0.15 0.17 -0.04 2.15 2.51 2ds2C1 GLN 19 HB3 0.07 -0.05 0.00 -0.04 2.02 2.00 2ds2C1 GLN 19 HG2 0.12 -0.07 0.03 -0.04 2.40 2.44 2ds2C1 GLN 19 HG3 0.13 0.20 -0.02 -0.04 2.39 2.66 2ds2C1 GLN 19 HE21 0.10 -0.09 0.01 -0.04 6.97 6.94 2ds2C1 GLN 19 HE22 0.12 0.51 0.01 -0.04 7.69 8.29 2ds2C1 ARG 20 H 0.11 0.47 -0.20 -0.55 8.46 8.29 2ds2C1 ARG 20 HA 0.15 0.03 0.50 -0.75 4.34 4.26 2ds2C1 ARG 20 HB2 0.11 0.09 0.18 -0.04 1.90 2.24 2ds2C1 ARG 20 HB3 0.10 -0.04 0.05 -0.04 1.80 1.87 2ds2C1 ARG 20 HG2 0.10 -0.04 0.03 -0.04 1.67 1.72 2ds2C1 ARG 20 HG3 0.08 0.24 0.09 -0.04 1.67 2.03 2ds2C1 ARG 20 HD2 0.07 -0.01 0.01 -0.04 3.22 3.25 2ds2C1 ARG 20 HD3 0.06 -0.02 -0.01 -0.04 3.22 3.22 2ds2C1 PHE 21 H 0.25 0.47 -0.13 -0.55 8.34 8.38 2ds2C1 PHE 21 HA 0.05 0.03 0.45 -0.75 4.62 4.40 2ds2C1 PHE 21 HB2 0.04 -0.00 0.13 -0.04 3.15 3.27 2ds2C1 PHE 21 HB3 0.04 0.08 0.23 -0.04 3.06 3.37 2ds2C1 PHE 21 HD2 0.03 0.02 -0.04 -0.04 7.28 7.25 2ds2C1 PHE 21 HE2 0.02 0.00 -0.03 -0.04 7.38 7.33 2ds2C1 PHE 21 HZ 0.02 -0.00 -0.02 -0.04 7.32 7.28 2ds2C1 ILE 22 H 0.21 0.70 -0.04 -0.55 8.25 8.57 2ds2C1 ILE 22 HA -0.11 0.00 0.44 -0.75 4.18 3.76 2ds2C1 ILE 22 HB 0.10 0.10 0.18 -0.04 1.89 2.23 2ds2C1 ILE 22 HG12 0.16 -0.05 0.04 -0.04 1.49 1.59 2ds2C1 ILE 22 HG13 0.29 0.08 0.11 -0.04 1.21 1.65 2ds2C1 ILE 22 HG23 0.03 -0.02 -0.11 -0.04 0.93 0.80 2ds2C1 ILE 22 HD13 0.11 -0.03 -0.09 -0.04 0.88 0.83 2ds2C1 HIS 23 H 0.13 0.61 -0.16 -0.55 8.41 8.44 2ds2C1 HIS 23 HA -0.06 0.00 0.43 -0.75 4.63 4.25 2ds2C1 HIS 23 HB2 -0.00 0.06 0.15 -0.04 3.26 3.43 2ds2C1 HIS 23 HB3 -0.00 0.07 0.19 -0.04 3.20 3.41 2ds2C1 HIS 23 HD2 0.00 -0.01 -0.02 -0.04 6.97 6.90 2ds2C1 HIS 23 HE1 -0.08 -0.00 -0.01 -0.04 7.75 7.62 2ds2C1 ARG 24 H -0.03 0.62 -0.11 -0.55 8.46 8.39 2ds2C1 ARG 24 HA -0.21 -0.00 0.47 -0.75 4.34 3.84 2ds2C1 ARG 24 HB2 -0.04 0.10 0.19 -0.04 1.90 2.11 2ds2C1 ARG 24 HB3 0.15 -0.04 0.04 -0.04 1.80 1.91 2ds2C1 ARG 24 HG2 0.13 -0.06 0.04 -0.04 1.67 1.74 2ds2C1 ARG 24 HG3 0.01 0.10 0.12 -0.04 1.67 1.86 2ds2C1 ARG 24 HD2 0.07 -0.06 -0.01 -0.04 3.22 3.17 2ds2C1 ARG 24 HD3 0.08 0.01 -0.08 -0.04 3.22 3.19 2ds2C1 ARG 25 H -0.27 0.55 -0.17 -0.55 8.46 8.02 2ds2C1 ARG 25 HA -0.13 0.16 0.41 -0.75 4.34 4.02 2ds2C1 ARG 25 HB2 -0.30 0.11 0.19 -0.04 1.90 1.85 2ds2C1 ARG 25 HB3 -0.17 -0.08 0.01 -0.04 1.80 1.51 2ds2C1 ARG 25 HG2 -1.16 0.17 0.06 -0.04 1.67 0.69 2ds2C1 ARG 25 HG3 -0.58 -0.08 0.00 -0.04 1.67 0.97 2ds2C1 ARG 25 HD2 -0.12 -0.12 0.04 -0.04 3.22 2.97 2ds2C1 ARG 25 HD3 -0.20 0.09 -0.06 -0.04 3.22 3.01 2ds2C1 ALA 26 H -0.10 0.54 -0.16 -0.55 8.40 8.12 2ds2C1 ALA 26 HA -0.07 -0.02 0.40 -0.75 4.34 3.90 2ds2C1 ALA 26 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 2ds2C1 GLN 27 H -0.30 0.38 -0.23 -0.55 8.47 7.77 2ds2C1 GLN 27 HA -0.29 0.07 0.62 -0.75 4.36 4.00 2ds2C1 GLN 27 HB2 -0.92 0.09 0.18 -0.04 2.15 1.46 2ds2C1 GLN 27 HB3 -1.46 -0.04 -0.04 -0.04 2.02 0.43 2ds2C1 GLN 27 HG2 -0.26 -0.00 -0.00 -0.04 2.40 2.10 2ds2C1 GLN 27 HG3 -0.52 -0.06 0.00 -0.04 2.39 1.78 2ds2C1 GLN 27 HE21 -0.07 -0.03 0.01 -0.04 6.97 6.84 2ds2C1 GLN 27 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.60 2ds2C1 PHE 28 H -0.25 0.66 0.07 -0.55 8.34 8.27 2ds2C1 PHE 28 HA -0.04 0.17 1.03 -0.75 4.62 5.02 2ds2C1 PHE 28 HB2 -0.07 0.12 0.00 -0.04 3.15 3.16 2ds2C1 PHE 28 HB3 -0.04 -0.09 0.11 -0.04 3.06 3.00 2ds2C1 PHE 28 HD2 -0.07 0.05 -0.00 -0.04 7.28 7.22 2ds2C1 PHE 28 HE2 -0.08 -0.04 -0.01 -0.04 7.38 7.21 2ds2C1 PHE 28 HZ -0.07 -0.04 -0.02 -0.04 7.32 7.14 2ds2C1 GLY 29 H -0.03 0.52 -0.00 -0.55 8.43 8.37 2ds2C1 GLY 29 HA2 -0.02 0.10 0.24 -0.51 4.01 3.82 2ds2C1 GLY 29 HA3 0.02 0.08 0.36 -0.51 4.01 3.96