============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 1 1.000 9.761 -4.837 -12.513 -99.200 -91.000 TYR 7 0.840 13.812 15.383 -10.609 -99.200 -91.000 TRP 9 1.040 17.043 16.326 -15.347 -99.200 -91.000 TRP6 9 1.020 17.179 16.602 -17.686 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dfwA5 PHE 1 HA -0.00 -0.03 0.16 -0.75 4.62 4.00 1dfwA5 PHE 1 HB2 -0.01 -0.02 0.03 -0.04 3.15 3.11 1dfwA5 PHE 1 HB3 -0.01 -0.01 0.05 -0.04 3.06 3.06 1dfwA5 PHE 1 HD2 -0.00 -0.00 -0.05 -0.04 7.28 7.18 1dfwA5 PHE 1 HE2 -0.00 -0.01 -0.03 -0.04 7.38 7.30 1dfwA5 PHE 1 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.24 1dfwA5 PRO 2 HA -0.12 0.08 0.46 -0.51 4.44 4.35 1dfwA5 PRO 2 HB2 0.01 0.01 0.01 -0.04 2.28 2.27 1dfwA5 PRO 2 HB3 0.07 0.01 0.08 -0.04 2.02 2.13 1dfwA5 PRO 2 HG2 0.04 -0.01 0.09 -0.04 2.03 2.11 1dfwA5 PRO 2 HG3 0.08 0.03 0.06 -0.04 2.03 2.16 1dfwA5 PRO 2 HD2 0.13 0.20 0.13 -0.04 3.68 4.10 1dfwA5 PRO 2 HD3 0.30 0.08 0.12 -0.04 3.65 4.10 1dfwA5 ILE 3 H -0.00 0.15 -0.15 -0.55 8.25 7.69 1dfwA5 ILE 3 HA -0.03 0.21 0.70 -0.75 4.18 4.31 1dfwA5 ILE 3 HB -0.01 -0.04 0.08 -0.04 1.89 1.88 1dfwA5 ILE 3 HG12 -0.00 -0.01 0.01 -0.04 1.49 1.44 1dfwA5 ILE 3 HG13 -0.01 0.00 0.13 -0.04 1.21 1.30 1dfwA5 ILE 3 HG23 -0.01 0.01 -0.11 -0.04 0.93 0.77 1dfwA5 ILE 3 HD13 -0.01 -0.01 0.02 -0.04 0.88 0.84 1dfwA5 PRO 4 HA 0.00 0.10 0.40 -0.51 4.44 4.43 1dfwA5 PRO 4 HB2 -0.01 -0.02 0.12 -0.04 2.28 2.33 1dfwA5 PRO 4 HB3 -0.01 0.08 -0.00 -0.04 2.02 2.05 1dfwA5 PRO 4 HG2 -0.04 -0.02 0.05 -0.04 2.03 1.99 1dfwA5 PRO 4 HG3 -0.06 0.08 0.01 -0.04 2.03 2.01 1dfwA5 PRO 4 HD2 -0.05 0.13 -0.05 -0.04 3.68 3.67 1dfwA5 PRO 4 HD3 -0.07 0.26 -0.42 -0.04 3.65 3.37 1dfwA5 LEU 5 H 0.01 0.51 0.05 -0.55 8.37 8.38 1dfwA5 LEU 5 HA 0.01 0.19 0.68 -0.75 4.35 4.48 1dfwA5 LEU 5 HB2 0.00 0.02 -0.10 -0.04 1.64 1.52 1dfwA5 LEU 5 HB3 0.03 -0.01 0.12 -0.04 1.64 1.74 1dfwA5 LEU 5 HG 0.05 -0.07 -0.24 -0.04 1.64 1.33 1dfwA5 LEU 5 HD13 -0.03 0.02 -0.04 -0.04 0.93 0.84 1dfwA5 LEU 5 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.78 1dfwA5 PRO 6 HA 0.05 0.09 0.44 -0.51 4.44 4.50 1dfwA5 PRO 6 HB2 0.04 -0.01 0.15 -0.04 2.28 2.42 1dfwA5 PRO 6 HB3 0.03 0.05 0.05 -0.04 2.02 2.11 1dfwA5 PRO 6 HG2 0.03 -0.01 0.13 -0.04 2.03 2.15 1dfwA5 PRO 6 HG3 0.02 0.06 0.08 -0.04 2.03 2.15 1dfwA5 PRO 6 HD2 0.02 0.08 0.19 -0.04 3.68 3.92 1dfwA5 PRO 6 HD3 0.02 0.30 0.12 -0.04 3.65 4.04 1dfwA5 TYR 7 H 0.13 0.50 0.23 -0.55 8.29 8.60 1dfwA5 TYR 7 HA 0.03 0.16 0.84 -0.75 4.56 4.84 1dfwA5 TYR 7 HB2 0.02 0.10 -0.18 -0.04 3.06 2.96 1dfwA5 TYR 7 HB3 0.01 0.05 0.07 -0.04 2.98 3.07 1dfwA5 TYR 7 HD2 0.05 0.06 0.05 -0.04 7.15 7.27 1dfwA5 TYR 7 HE2 0.18 0.07 0.00 -0.04 6.85 7.06 1dfwA5 CYS 8 H 0.04 0.25 0.14 -0.55 8.50 8.38 1dfwA5 CYS 8 HA -0.05 0.11 0.38 -0.75 4.58 4.26 1dfwA5 CYS 8 HB2 -0.01 0.06 0.06 -0.04 2.97 3.04 1dfwA5 CYS 8 HB3 0.01 0.08 0.12 -0.04 2.97 3.14 1dfwA5 TRP 9 H -0.61 0.12 -0.05 -0.55 7.97 6.90 1dfwA5 TRP 9 HA -0.21 0.11 0.54 -0.75 4.62 4.31 1dfwA5 TRP 9 HB2 -0.28 0.03 0.08 -0.04 3.23 3.02 1dfwA5 TRP 9 HB3 -0.80 -0.00 0.07 -0.04 3.23 2.46 1dfwA5 TRP 9 HD1 0.14 0.00 -0.05 -0.04 7.22 7.27 1dfwA5 TRP 9 HE1 0.04 0.03 -0.03 -0.04 10.20 10.20 1dfwA5 TRP 9 HE3 -0.08 -0.01 0.08 -0.04 7.59 7.53 1dfwA5 TRP 9 HZ2 0.00 0.03 -0.00 -0.04 7.44 7.43 1dfwA5 TRP 9 HZ3 -0.03 0.02 -0.02 -0.04 7.13 7.07 1dfwA5 TRP 9 HH2 -0.01 0.04 -0.01 -0.04 7.19 7.17 1dfwA5 LEU 10 H -0.47 0.09 -0.24 -0.55 8.37 7.19 1dfwA5 LEU 10 HA -0.42 0.09 0.57 -0.75 4.35 3.84 1dfwA5 LEU 10 HB2 0.11 -0.03 0.10 -0.04 1.64 1.79 1dfwA5 LEU 10 HB3 0.03 0.09 0.17 -0.04 1.64 1.89 1dfwA5 LEU 10 HG -0.07 0.01 -0.07 -0.04 1.64 1.47 1dfwA5 LEU 10 HD13 -0.09 -0.01 0.05 -0.04 0.93 0.85 1dfwA5 LEU 10 HD23 0.03 0.06 0.09 -0.04 0.89 1.04 1dfwA5 CYS 11 H -0.13 0.46 -0.00 -0.55 8.50 8.27 1dfwA5 CYS 11 HA -0.08 0.05 0.45 -0.75 4.58 4.25 1dfwA5 CYS 11 HB2 -0.04 0.04 0.10 -0.04 2.97 3.03 1dfwA5 CYS 11 HB3 -0.06 0.07 0.15 -0.04 2.97 3.09 1dfwA5 ARG 12 H -0.14 0.43 -0.17 -0.55 8.46 8.03 1dfwA5 ARG 12 HA -0.04 0.03 0.46 -0.75 4.34 4.03 1dfwA5 ARG 12 HB2 0.05 0.05 0.14 -0.04 1.90 2.09 1dfwA5 ARG 12 HB3 -0.01 0.07 0.18 -0.04 1.80 2.00 1dfwA5 ARG 12 HG2 0.30 -0.01 0.01 -0.04 1.67 1.93 1dfwA5 ARG 12 HG3 0.13 0.00 -0.12 -0.04 1.67 1.64 1dfwA5 ARG 12 HD2 0.03 -0.02 0.07 -0.04 3.22 3.26 1dfwA5 ARG 12 HD3 0.07 0.00 0.02 -0.04 3.22 3.27 1dfwA5 ALA 13 H -0.51 0.41 -0.16 -0.55 8.40 7.60 1dfwA5 ALA 13 HA -0.28 0.01 0.49 -0.75 4.34 3.80 1dfwA5 ALA 13 HB3 -0.62 0.03 0.15 -0.04 1.41 0.93 1dfwA5 LEU 14 H -0.18 0.53 -0.11 -0.55 8.37 8.06 1dfwA5 LEU 14 HA -0.08 0.03 0.52 -0.75 4.35 4.08 1dfwA5 LEU 14 HB2 -0.09 0.10 0.14 -0.04 1.64 1.74 1dfwA5 LEU 14 HB3 -0.07 0.07 0.15 -0.04 1.64 1.75 1dfwA5 LEU 14 HG -0.03 0.01 0.02 -0.04 1.64 1.59 1dfwA5 LEU 14 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.81 1dfwA5 LEU 14 HD23 -0.04 -0.00 0.03 -0.04 0.89 0.84 1dfwA5 ILE 15 H -0.07 0.53 -0.06 -0.55 8.25 8.09 1dfwA5 ILE 15 HA -0.03 0.03 0.54 -0.75 4.18 3.96 1dfwA5 ILE 15 HB -0.03 0.04 0.13 -0.04 1.89 1.99 1dfwA5 ILE 15 HG12 -0.01 -0.01 0.00 -0.04 1.49 1.43 1dfwA5 ILE 15 HG13 -0.01 -0.01 0.08 -0.04 1.21 1.22 1dfwA5 ILE 15 HG23 -0.02 0.02 0.08 -0.04 0.93 0.97 1dfwA5 ILE 15 HD13 -0.01 -0.01 0.01 -0.04 0.88 0.83 1dfwA5 LYS 16 H -0.05 0.53 -0.10 -0.55 8.42 8.25 1dfwA5 LYS 16 HA -0.01 0.02 0.46 -0.75 4.32 4.04 1dfwA5 LYS 16 HB2 -0.01 0.05 0.13 -0.04 1.87 2.00 1dfwA5 LYS 16 HB3 -0.05 0.08 0.17 -0.04 1.79 1.95 1dfwA5 LYS 16 HG2 0.00 0.00 -0.08 -0.04 1.46 1.35 1dfwA5 LYS 16 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 1dfwA5 LYS 16 HD2 0.05 -0.02 -0.01 -0.04 1.69 1.67 1dfwA5 LYS 16 HD3 0.06 -0.01 0.00 -0.04 1.68 1.69 1dfwA5 LYS 16 HE2 -0.01 0.02 0.02 -0.04 2.99 2.98 1dfwA5 LYS 16 HE3 0.03 0.01 -0.00 -0.04 2.99 2.98 1dfwA5 ARG 17 H -0.05 0.47 -0.17 -0.55 8.46 8.16 1dfwA5 ARG 17 HA -0.02 0.01 0.44 -0.75 4.34 4.02 1dfwA5 ARG 17 HB2 -0.05 0.07 0.16 -0.04 1.90 2.03 1dfwA5 ARG 17 HB3 -0.04 0.10 0.21 -0.04 1.80 2.02 1dfwA5 ARG 17 HG2 -0.02 -0.00 -0.10 -0.04 1.67 1.50 1dfwA5 ARG 17 HG3 -0.02 -0.03 0.04 -0.04 1.67 1.62 1dfwA5 ARG 17 HD2 -0.04 -0.01 0.01 -0.04 3.22 3.13 1dfwA5 ARG 17 HD3 -0.03 0.01 0.01 -0.04 3.22 3.16 1dfwA5 ILE 18 H -0.03 0.55 -0.08 -0.55 8.25 8.15 1dfwA5 ILE 18 HA -0.01 0.01 0.51 -0.75 4.18 3.93 1dfwA5 ILE 18 HB -0.02 0.07 0.17 -0.04 1.89 2.07 1dfwA5 ILE 18 HG12 -0.02 -0.04 0.04 -0.04 1.49 1.43 1dfwA5 ILE 18 HG13 -0.02 0.09 0.08 -0.04 1.21 1.32 1dfwA5 ILE 18 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.82 1dfwA5 ILE 18 HD13 -0.02 -0.02 -0.04 -0.04 0.88 0.76 1dfwA5 GLN 19 H -0.01 0.47 -0.11 -0.55 8.47 8.27 1dfwA5 GLN 19 HA -0.01 0.10 0.49 -0.75 4.36 4.19 1dfwA5 GLN 19 HB2 -0.01 0.01 0.14 -0.04 2.15 2.25 1dfwA5 GLN 19 HB3 -0.00 0.07 0.15 -0.04 2.02 2.19 1dfwA5 GLN 19 HG2 -0.00 -0.00 0.08 -0.04 2.40 2.43 1dfwA5 GLN 19 HG3 0.00 -0.06 0.03 -0.04 2.39 2.32 1dfwA5 GLN 19 HE21 0.00 -0.03 -0.11 -0.04 6.97 6.79 1dfwA5 GLN 19 HE22 0.00 0.06 -0.14 -0.04 7.69 7.57 1dfwA5 ALA 20 H -0.01 0.44 -0.21 -0.55 8.40 8.08 1dfwA5 ALA 20 HA -0.00 0.00 0.47 -0.75 4.34 4.06 1dfwA5 ALA 20 HB3 -0.00 -0.00 0.09 -0.04 1.41 1.45 1dfwA5 MET 21 H -0.01 0.39 -0.19 -0.55 8.47 8.12 1dfwA5 MET 21 HA -0.00 0.02 0.60 -0.75 4.52 4.38 1dfwA5 MET 21 HB2 -0.01 0.08 0.20 -0.04 2.15 2.38 1dfwA5 MET 21 HB3 -0.01 -0.07 0.04 -0.04 2.03 1.95 1dfwA5 MET 21 HG2 -0.01 -0.06 0.03 -0.04 2.63 2.55 1dfwA5 MET 21 HG3 -0.01 0.12 0.04 -0.04 2.56 2.67 1dfwA5 MET 21 HE3 -0.01 -0.02 -0.02 -0.04 2.10 2.01 1dfwA5 ILE 22 H -0.01 0.48 -0.07 -0.55 8.25 8.11 1dfwA5 ILE 22 HA -0.00 0.12 0.75 -0.75 4.18 4.29 1dfwA5 ILE 22 HB -0.01 0.03 0.14 -0.04 1.89 2.01 1dfwA5 ILE 22 HG12 -0.01 -0.00 -0.05 -0.04 1.49 1.39 1dfwA5 ILE 22 HG13 -0.01 -0.05 -0.18 -0.04 1.21 0.93 1dfwA5 ILE 22 HG23 -0.00 -0.02 -0.10 -0.04 0.93 0.77 1dfwA5 ILE 22 HD13 -0.01 -0.02 -0.01 -0.04 0.88 0.80 1dfwA5 PRO 23 HA -0.00 0.15 0.41 -0.51 4.44 4.49 1dfwA5 PRO 23 HB2 -0.00 -0.09 0.02 -0.04 2.28 2.18 1dfwA5 PRO 23 HB3 -0.00 0.01 0.02 -0.04 2.02 2.00 1dfwA5 PRO 23 HG2 -0.00 -0.02 0.04 -0.04 2.03 2.01 1dfwA5 PRO 23 HG3 -0.00 0.13 -0.05 -0.04 2.03 2.06 1dfwA5 PRO 23 HD2 -0.00 0.01 0.21 -0.04 3.68 3.85 1dfwA5 PRO 23 HD3 -0.00 0.42 0.07 -0.04 3.65 4.09 1dfwA5 LYS 24 H -0.00 0.20 0.13 -0.55 8.42 8.19 1dfwA5 LYS 24 HA -0.00 0.13 0.67 -0.75 4.32 4.36 1dfwA5 LYS 24 HB2 0.00 -0.01 0.21 -0.04 1.87 2.03 1dfwA5 LYS 24 HB3 0.00 -0.02 0.13 -0.04 1.79 1.86 1dfwA5 LYS 24 HG2 -0.00 -0.04 0.04 -0.04 1.46 1.42 1dfwA5 LYS 24 HG3 -0.00 -0.01 0.00 -0.04 1.46 1.41 1dfwA5 LYS 24 HD2 -0.00 0.05 -0.33 -0.04 1.69 1.38 1dfwA5 LYS 24 HD3 -0.00 0.07 0.07 -0.04 1.68 1.78 1dfwA5 LYS 24 HE2 -0.00 -0.07 0.01 -0.04 2.99 2.89 1dfwA5 LYS 24 HE3 -0.00 -0.07 -0.03 -0.04 2.99 2.85 1dfwA5 GLY 25 H -0.00 0.37 -0.10 -0.55 8.43 8.15 1dfwA5 GLY 25 HA2 -0.00 0.06 0.18 -0.51 4.01 3.73 1dfwA5 GLY 25 HA3 0.00 0.10 0.23 -0.51 4.01 3.82