============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 9 1.000 5.722 -2.064 1.268 -99.200 -91.000 HIS 14 0.900 9.374 -4.762 -3.348 -99.200 -91.000 TRP 21 1.040 -2.218 5.686 -6.758 -99.200 -91.000 TRP6 21 1.020 -2.171 3.969 -5.158 -99.200 -91.000 PHE 31 1.000 8.632 22.734 -10.610 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pnbA6 GLN 1 HA 0.00 -0.03 0.19 -0.75 4.36 3.77 1pnbA6 GLN 1 HB2 0.01 -0.04 -0.04 -0.04 2.15 2.04 1pnbA6 GLN 1 HB3 0.00 0.03 -0.00 -0.04 2.02 2.02 1pnbA6 GLN 1 HG2 0.00 -0.00 0.01 -0.04 2.40 2.37 1pnbA6 GLN 1 HG3 0.00 -0.00 0.05 -0.04 2.39 2.39 1pnbA6 GLN 1 HE21 0.00 0.00 0.01 -0.04 6.97 6.94 1pnbA6 GLN 1 HE22 0.00 0.00 0.01 -0.04 7.69 7.66 1pnbA6 PRO 2 HA 0.01 0.06 0.61 -0.51 4.44 4.62 1pnbA6 PRO 2 HB2 0.02 -0.17 0.02 -0.04 2.28 2.10 1pnbA6 PRO 2 HB3 0.01 0.08 0.10 -0.04 2.02 2.17 1pnbA6 PRO 2 HG2 0.01 -0.01 0.11 -0.04 2.03 2.10 1pnbA6 PRO 2 HG3 0.01 0.08 0.09 -0.04 2.03 2.16 1pnbA6 PRO 2 HD2 0.00 0.11 0.18 -0.04 3.68 3.92 1pnbA6 PRO 2 HD3 0.00 0.16 0.17 -0.04 3.65 3.95 1pnbA6 GLN 3 H 0.02 0.18 0.24 -0.55 8.47 8.37 1pnbA6 GLN 3 HA 0.03 0.17 0.60 -0.75 4.36 4.40 1pnbA6 GLN 3 HB2 0.02 0.10 0.17 -0.04 2.15 2.40 1pnbA6 GLN 3 HB3 0.02 0.00 0.02 -0.04 2.02 2.03 1pnbA6 GLN 3 HG2 0.02 0.00 0.01 -0.04 2.40 2.40 1pnbA6 GLN 3 HG3 0.03 -0.03 0.08 -0.04 2.39 2.43 1pnbA6 GLN 3 HE21 0.01 0.04 -0.01 -0.04 6.97 6.98 1pnbA6 GLN 3 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.62 1pnbA6 LYS 4 H 0.02 0.13 0.06 -0.55 8.42 8.07 1pnbA6 LYS 4 HA 0.04 0.07 0.30 -0.75 4.32 3.98 1pnbA6 LYS 4 HB2 0.02 -0.03 0.09 -0.04 1.87 1.91 1pnbA6 LYS 4 HB3 0.03 0.07 -0.05 -0.04 1.79 1.80 1pnbA6 LYS 4 HG2 0.02 -0.02 0.04 -0.04 1.46 1.47 1pnbA6 LYS 4 HG3 0.02 0.04 0.04 -0.04 1.46 1.52 1pnbA6 LYS 4 HD2 0.03 -0.01 0.01 -0.04 1.69 1.67 1pnbA6 LYS 4 HD3 0.02 0.04 -0.00 -0.04 1.68 1.69 1pnbA6 LYS 4 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 1pnbA6 LYS 4 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 1pnbA6 CYS 5 H 0.03 0.05 -0.70 -0.55 8.50 7.34 1pnbA6 CYS 5 HA 0.05 0.04 0.32 -0.75 4.58 4.22 1pnbA6 CYS 5 HB2 0.02 -0.02 0.05 -0.04 2.97 2.97 1pnbA6 CYS 5 HB3 0.02 0.23 0.08 -0.04 2.97 3.26 1pnbA6 GLN 6 H 0.07 0.23 -0.02 -0.55 8.47 8.20 1pnbA6 GLN 6 HA 0.35 0.04 0.48 -0.75 4.36 4.47 1pnbA6 GLN 6 HB2 0.15 0.03 -0.03 -0.04 2.15 2.26 1pnbA6 GLN 6 HB3 0.15 0.01 0.06 -0.04 2.02 2.20 1pnbA6 GLN 6 HG2 0.04 -0.02 0.12 -0.04 2.40 2.49 1pnbA6 GLN 6 HG3 0.06 0.04 0.24 -0.04 2.39 2.69 1pnbA6 GLN 6 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 1pnbA6 GLN 6 HE22 0.01 0.02 0.00 -0.04 7.69 7.68 1pnbA6 ARG 7 H 0.08 0.76 0.08 -0.55 8.46 8.83 1pnbA6 ARG 7 HA 0.04 0.02 0.28 -0.75 4.34 3.93 1pnbA6 ARG 7 HB2 0.04 -0.07 -0.27 -0.04 1.90 1.56 1pnbA6 ARG 7 HB3 0.03 0.00 -0.10 -0.04 1.80 1.69 1pnbA6 ARG 7 HG2 0.04 0.00 0.02 -0.04 1.67 1.69 1pnbA6 ARG 7 HG3 0.03 -0.14 -0.18 -0.04 1.67 1.34 1pnbA6 ARG 7 HD2 0.02 0.03 0.01 -0.04 3.22 3.23 1pnbA6 ARG 7 HD3 0.02 0.02 -0.02 -0.04 3.22 3.19 1pnbA6 GLU 8 H 0.09 0.65 -0.54 -0.55 8.60 8.26 1pnbA6 GLU 8 HA 0.04 0.01 0.48 -0.75 4.29 4.07 1pnbA6 GLU 8 HB2 0.06 0.00 0.16 -0.04 2.09 2.27 1pnbA6 GLU 8 HB3 0.11 0.13 0.30 -0.04 1.99 2.48 1pnbA6 GLU 8 HG2 0.05 -0.09 -0.09 -0.04 2.34 2.17 1pnbA6 GLU 8 HG3 0.04 -0.02 0.01 -0.04 2.34 2.34 1pnbA6 PHE 9 H 0.26 0.42 0.19 -0.55 8.34 8.65 1pnbA6 PHE 9 HA 0.05 -0.08 0.38 -0.75 4.62 4.22 1pnbA6 PHE 9 HB2 0.04 -0.07 0.15 -0.04 3.15 3.23 1pnbA6 PHE 9 HB3 0.03 0.19 0.26 -0.04 3.06 3.50 1pnbA6 PHE 9 HD2 0.03 0.01 0.09 -0.04 7.28 7.37 1pnbA6 PHE 9 HE2 -0.02 -0.02 -0.05 -0.04 7.38 7.25 1pnbA6 PHE 9 HZ -0.07 0.01 -0.05 -0.04 7.32 7.18 1pnbA6 GLN 10 H -0.06 0.68 -0.73 -0.55 8.47 7.81 1pnbA6 GLN 10 HA -0.77 -0.01 0.60 -0.75 4.36 3.43 1pnbA6 GLN 10 HB2 -0.17 0.05 -0.09 -0.04 2.15 1.90 1pnbA6 GLN 10 HB3 -0.11 0.03 -0.08 -0.04 2.02 1.83 1pnbA6 GLN 10 HG2 -0.56 -0.00 0.07 -0.04 2.40 1.86 1pnbA6 GLN 10 HG3 -0.26 -0.05 -0.04 -0.04 2.39 2.00 1pnbA6 GLN 10 HE21 -0.04 -0.04 -0.09 -0.04 6.97 6.76 1pnbA6 GLN 10 HE22 -0.07 0.13 -0.33 -0.04 7.69 7.38 1pnbA6 GLN 11 H -0.03 0.57 0.20 -0.55 8.47 8.67 1pnbA6 GLN 11 HA 0.00 0.02 0.63 -0.75 4.36 4.25 1pnbA6 GLN 11 HB2 0.01 -0.02 0.26 -0.04 2.15 2.35 1pnbA6 GLN 11 HB3 -0.00 -0.11 0.06 -0.04 2.02 1.92 1pnbA6 GLN 11 HG2 -0.00 -0.07 0.06 -0.04 2.40 2.35 1pnbA6 GLN 11 HG3 0.01 -0.17 0.04 -0.04 2.39 2.23 1pnbA6 GLN 11 HE21 -0.00 -0.03 0.00 -0.04 6.97 6.90 1pnbA6 GLN 11 HE22 0.00 -0.04 -0.01 -0.04 7.69 7.60 1pnbA6 GLU 12 H -0.01 1.40 0.16 -0.55 8.60 9.60 1pnbA6 GLU 12 HA -0.02 -0.02 0.31 -0.75 4.29 3.80 1pnbA6 GLU 12 HB2 0.03 0.04 -0.19 -0.04 2.09 1.93 1pnbA6 GLU 12 HB3 -0.00 -0.07 -0.03 -0.04 1.99 1.86 1pnbA6 GLU 12 HG2 0.01 0.00 -0.03 -0.04 2.34 2.29 1pnbA6 GLU 12 HG3 0.04 -0.07 -0.10 -0.04 2.34 2.17 1pnbA6 GLN 13 H -0.09 0.08 -0.12 -0.55 8.47 7.79 1pnbA6 GLN 13 HA -0.42 0.15 0.22 -0.75 4.36 3.56 1pnbA6 GLN 13 HB2 -0.08 -0.12 -0.37 -0.04 2.15 1.55 1pnbA6 GLN 13 HB3 -0.11 -0.08 0.11 -0.04 2.02 1.89 1pnbA6 GLN 13 HG2 -0.13 -0.10 0.08 -0.04 2.40 2.21 1pnbA6 GLN 13 HG3 -0.17 0.19 0.32 -0.04 2.39 2.69 1pnbA6 GLN 13 HE21 -0.04 -0.10 0.04 -0.04 6.97 6.83 1pnbA6 GLN 13 HE22 -0.07 -0.01 0.08 -0.04 7.69 7.64 1pnbA6 HIS 14 H -0.20 0.34 0.07 -0.55 8.41 8.08 1pnbA6 HIS 14 HA -0.06 -0.03 0.46 -0.75 4.63 4.24 1pnbA6 HIS 14 HB2 -0.07 0.02 0.13 -0.04 3.26 3.30 1pnbA6 HIS 14 HB3 -0.17 -0.03 0.13 -0.04 3.20 3.08 1pnbA6 HIS 14 HD2 -0.38 0.08 0.29 -0.04 6.97 6.92 1pnbA6 HIS 14 HE1 -0.09 -0.05 0.00 -0.04 7.75 7.57 1pnbA6 LEU 15 H 0.11 0.00 0.04 -0.55 8.37 7.98 1pnbA6 LEU 15 HA 0.03 0.09 0.44 -0.75 4.35 4.15 1pnbA6 LEU 15 HB2 0.07 -0.19 0.07 -0.04 1.64 1.55 1pnbA6 LEU 15 HB3 0.06 0.06 0.13 -0.04 1.64 1.86 1pnbA6 LEU 15 HG 0.11 0.00 0.01 -0.04 1.64 1.72 1pnbA6 LEU 15 HD13 0.17 0.02 0.07 -0.04 0.93 1.15 1pnbA6 LEU 15 HD23 0.15 -0.04 -0.10 -0.04 0.89 0.86 1pnbA6 ARG 16 H 0.03 -0.01 0.28 -0.55 8.46 8.21 1pnbA6 ARG 16 HA 0.03 0.29 1.01 -0.75 4.34 4.92 1pnbA6 ARG 16 HB2 0.01 0.09 0.11 -0.04 1.90 2.07 1pnbA6 ARG 16 HB3 0.02 -0.01 0.01 -0.04 1.80 1.78 1pnbA6 ARG 16 HG2 0.01 -0.04 0.00 -0.04 1.67 1.61 1pnbA6 ARG 16 HG3 0.02 0.07 0.11 -0.04 1.67 1.83 1pnbA6 ARG 16 HD2 -0.00 0.08 -0.00 -0.04 3.22 3.25 1pnbA6 ARG 16 HD3 0.00 -0.03 -0.00 -0.04 3.22 3.15 1pnbA6 ALA 17 H 0.04 0.07 0.20 -0.55 8.40 8.16 1pnbA6 ALA 17 HA 0.05 0.11 0.37 -0.75 4.34 4.11 1pnbA6 ALA 17 HB3 0.05 0.03 0.11 -0.04 1.41 1.55 1pnbA6 CYS 18 H 0.09 -0.02 -0.73 -0.55 8.50 7.30 1pnbA6 CYS 18 HA 0.24 0.10 0.57 -0.75 4.58 4.74 1pnbA6 CYS 18 HB2 0.12 0.08 -0.11 -0.04 2.97 3.03 1pnbA6 CYS 18 HB3 0.32 -0.02 -0.00 -0.04 2.97 3.23 1pnbA6 GLN 19 H 0.05 0.09 -0.15 -0.55 8.47 7.92 1pnbA6 GLN 19 HA -0.05 -0.04 0.26 -0.75 4.36 3.78 1pnbA6 GLN 19 HB2 0.02 -0.09 0.34 -0.04 2.15 2.38 1pnbA6 GLN 19 HB3 0.01 -0.01 -0.03 -0.04 2.02 1.95 1pnbA6 GLN 19 HG2 -0.03 -0.06 0.10 -0.04 2.40 2.37 1pnbA6 GLN 19 HG3 0.00 0.06 0.08 -0.04 2.39 2.50 1pnbA6 GLN 19 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.91 1pnbA6 GLN 19 HE22 -0.02 0.01 0.02 -0.04 7.69 7.65 1pnbA6 GLN 20 H 0.08 0.14 -1.11 -0.55 8.47 7.04 1pnbA6 GLN 20 HA 0.06 0.02 0.31 -0.75 4.36 4.00 1pnbA6 GLN 20 HB2 0.13 0.21 0.15 -0.04 2.15 2.61 1pnbA6 GLN 20 HB3 0.18 -0.13 0.18 -0.04 2.02 2.21 1pnbA6 GLN 20 HG2 0.08 -0.01 0.02 -0.04 2.40 2.44 1pnbA6 GLN 20 HG3 0.06 -0.02 0.04 -0.04 2.39 2.43 1pnbA6 GLN 20 HE21 0.04 -0.03 0.04 -0.04 6.97 6.97 1pnbA6 GLN 20 HE22 0.04 -0.02 0.01 -0.04 7.69 7.67 1pnbA6 TRP 21 H 0.39 0.15 0.12 -0.55 7.97 8.09 1pnbA6 TRP 21 HA 0.00 0.08 0.55 -0.75 4.62 4.50 1pnbA6 TRP 21 HB2 0.00 0.05 0.08 -0.04 3.23 3.32 1pnbA6 TRP 21 HB3 0.00 0.00 0.19 -0.04 3.23 3.39 1pnbA6 TRP 21 HD1 -0.00 0.03 -0.09 -0.04 7.22 7.12 1pnbA6 TRP 21 HE1 -0.00 0.04 -0.08 -0.04 10.20 10.11 1pnbA6 TRP 21 HE3 0.01 0.07 0.14 -0.04 7.59 7.77 1pnbA6 TRP 21 HZ2 -0.01 0.03 -0.03 -0.04 7.44 7.39 1pnbA6 TRP 21 HZ3 0.01 -0.03 0.01 -0.04 7.13 7.08 1pnbA6 TRP 21 HH2 -0.01 0.00 -0.01 -0.04 7.19 7.13 1pnbA6 ILE 22 H -0.47 0.17 -0.02 -0.55 8.25 7.39 1pnbA6 ILE 22 HA -1.91 0.00 0.27 -0.75 4.18 1.80 1pnbA6 ILE 22 HB -0.85 -0.06 -0.07 -0.04 1.89 0.86 1pnbA6 ILE 22 HG12 -0.35 -0.04 -0.08 -0.04 1.49 0.98 1pnbA6 ILE 22 HG13 -0.23 0.03 -0.17 -0.04 1.21 0.80 1pnbA6 ILE 22 HG23 -0.15 0.21 -0.48 -0.04 0.93 0.47 1pnbA6 ILE 22 HD13 -0.49 0.02 -0.05 -0.04 0.88 0.32 1pnbA6 ARG 23 H -0.22 0.38 -0.66 -0.55 8.46 7.41 1pnbA6 ARG 23 HA -0.17 0.01 0.63 -0.75 4.34 4.06 1pnbA6 ARG 23 HB2 -0.09 -0.13 0.11 -0.04 1.90 1.75 1pnbA6 ARG 23 HB3 -0.07 0.37 0.23 -0.04 1.80 2.29 1pnbA6 ARG 23 HG2 -0.07 -0.06 -0.02 -0.04 1.67 1.48 1pnbA6 ARG 23 HG3 -0.05 -0.06 0.01 -0.04 1.67 1.52 1pnbA6 ARG 23 HD2 -0.03 0.06 -0.02 -0.04 3.22 3.20 1pnbA6 ARG 23 HD3 -0.03 0.00 -0.28 -0.04 3.22 2.87 1pnbA6 GLN 24 H -0.06 0.60 0.25 -0.55 8.47 8.72 1pnbA6 GLN 24 HA -0.02 -0.06 0.43 -0.75 4.36 3.96 1pnbA6 GLN 24 HB2 0.04 0.16 0.26 -0.04 2.15 2.56 1pnbA6 GLN 24 HB3 0.09 -0.18 0.24 -0.04 2.02 2.12 1pnbA6 GLN 24 HG2 0.06 0.01 -0.11 -0.04 2.40 2.31 1pnbA6 GLN 24 HG3 0.02 -0.02 0.09 -0.04 2.39 2.44 1pnbA6 GLN 24 HE21 0.03 -0.05 -0.00 -0.04 6.97 6.91 1pnbA6 GLN 24 HE22 0.02 0.02 0.01 -0.04 7.69 7.70 1pnbA6 GLN 25 H -0.12 0.84 -0.12 -0.55 8.47 8.52 1pnbA6 GLN 25 HA 0.09 -0.03 0.27 -0.75 4.36 3.94 1pnbA6 GLN 25 HB2 -0.38 -0.09 -0.25 -0.04 2.15 1.38 1pnbA6 GLN 25 HB3 -0.19 0.04 -0.10 -0.04 2.02 1.72 1pnbA6 GLN 25 HG2 0.44 -0.06 -0.04 -0.04 2.40 2.70 1pnbA6 GLN 25 HG3 0.49 -0.06 -0.09 -0.04 2.39 2.69 1pnbA6 GLN 25 HE21 0.07 -0.00 -0.04 -0.04 6.97 6.96 1pnbA6 GLN 25 HE22 0.14 -0.06 -0.03 -0.04 7.69 7.71 1pnbA6 LEU 26 H -0.16 0.27 -0.24 -0.55 8.37 7.70 1pnbA6 LEU 26 HA -0.06 -0.08 0.32 -0.75 4.35 3.79 1pnbA6 LEU 26 HB2 -0.10 0.20 0.20 -0.04 1.64 1.90 1pnbA6 LEU 26 HB3 -0.07 -0.10 0.03 -0.04 1.64 1.46 1pnbA6 LEU 26 HG -0.18 0.27 0.18 -0.04 1.64 1.87 1pnbA6 LEU 26 HD13 -0.09 -0.04 0.04 -0.04 0.93 0.80 1pnbA6 LEU 26 HD23 -0.07 -0.04 0.01 -0.04 0.89 0.74 1pnbA6 ALA 27 H -0.05 0.39 -0.26 -0.55 8.40 7.93 1pnbA6 ALA 27 HA -0.04 -0.14 0.36 -0.75 4.34 3.76 1pnbA6 ALA 27 HB3 -0.02 0.03 0.14 -0.04 1.41 1.52 1pnbA6 GLY 28 H -0.05 0.06 0.31 -0.55 8.43 8.20 1pnbA6 GLY 28 HA2 -0.04 0.10 0.92 -0.51 4.01 4.49 1pnbA6 GLY 28 HA3 -0.06 -0.01 0.40 -0.51 4.01 3.83 1pnbA6 SER 29 H -0.04 0.12 0.12 -0.55 8.46 8.12 1pnbA6 SER 29 HA -0.04 0.02 0.33 -0.75 4.49 4.04 1pnbA6 SER 29 HB2 -0.02 0.10 0.06 -0.04 3.95 4.04 1pnbA6 SER 29 HB3 -0.02 -0.03 0.13 -0.04 3.93 3.97 1pnbA6 PRO 30 HA -0.21 0.12 0.57 -0.51 4.44 4.41 1pnbA6 PRO 30 HB2 0.00 0.01 0.00 -0.04 2.28 2.25 1pnbA6 PRO 30 HB3 -0.04 0.04 0.12 -0.04 2.02 2.09 1pnbA6 PRO 30 HG2 -0.01 0.01 0.07 -0.04 2.03 2.07 1pnbA6 PRO 30 HG3 -0.02 0.04 0.08 -0.04 2.03 2.09 1pnbA6 PRO 30 HD2 -0.02 0.07 0.21 -0.04 3.68 3.90 1pnbA6 PRO 30 HD3 -0.04 0.13 0.21 -0.04 3.65 3.91 1pnbA6 PHE 31 H -0.21 0.13 0.08 -0.55 8.34 7.79 1pnbA6 PHE 31 HA 0.00 0.11 0.15 -0.75 4.62 4.14 1pnbA6 PHE 31 HB2 0.00 -0.02 0.09 -0.04 3.15 3.18 1pnbA6 PHE 31 HB3 0.00 0.01 0.07 -0.04 3.06 3.11 1pnbA6 PHE 31 HD2 0.00 0.00 0.04 -0.04 7.28 7.28 1pnbA6 PHE 31 HE2 0.00 -0.00 0.01 -0.04 7.38 7.35 1pnbA6 PHE 31 HZ 0.00 -0.00 0.01 -0.04 7.32 7.29