============================================================================= 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. TYR 4 0.840 6.049 4.227 6.506 -99.200 -91.000 TYR 11 0.840 5.624 15.249 5.774 -99.200 -91.000 TYR 13 0.840 9.440 9.296 4.371 -99.200 -91.000 PHE 17 1.000 16.015 10.300 3.849 -99.200 -91.000 TRP 24 1.040 11.708 10.529 10.371 -99.200 -91.000 TRP6 24 1.020 9.926 10.575 8.843 -99.200 -91.000 PHE 36 1.000 4.157 9.799 10.198 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1spwA17 MET 1 HA -0.04 -0.06 0.20 -0.75 4.52 3.86 1spwA17 MET 1 HB2 -0.03 0.02 0.03 -0.04 2.15 2.13 1spwA17 MET 1 HB3 -0.04 -0.06 -0.12 -0.04 2.03 1.77 1spwA17 MET 1 HG2 -0.03 -0.01 0.04 -0.04 2.63 2.59 1spwA17 MET 1 HG3 -0.02 0.01 0.02 -0.04 2.56 2.52 1spwA17 MET 1 HE3 -0.02 0.00 -0.00 -0.04 2.10 2.04 1spwA17 ASP 2 H -0.06 0.18 0.03 -0.55 8.40 8.01 1spwA17 ASP 2 HA -0.13 0.15 0.85 -0.75 4.63 4.74 1spwA17 ASP 2 HB2 -0.06 0.01 -0.07 -0.04 2.71 2.55 1spwA17 ASP 2 HB3 -0.07 -0.00 0.09 -0.04 2.70 2.67 1spwA17 ILE 3 H -0.22 0.27 0.13 -0.55 8.25 7.88 1spwA17 ILE 3 HA -0.06 0.15 0.60 -0.75 4.18 4.12 1spwA17 ILE 3 HB -0.05 -0.10 -0.08 -0.04 1.89 1.62 1spwA17 ILE 3 HG12 -0.04 -0.00 0.07 -0.04 1.49 1.48 1spwA17 ILE 3 HG13 -0.06 0.19 0.38 -0.04 1.21 1.68 1spwA17 ILE 3 HG23 0.01 -0.00 -0.13 -0.04 0.93 0.77 1spwA17 ILE 3 HD13 -0.05 -0.09 -0.22 -0.04 0.88 0.47 1spwA17 TYR 4 H 0.25 0.25 -0.04 -0.55 8.29 8.19 1spwA17 TYR 4 HA 0.22 0.23 0.77 -0.75 4.56 5.03 1spwA17 TYR 4 HB2 0.38 -0.05 0.05 -0.04 3.06 3.40 1spwA17 TYR 4 HB3 0.43 -0.02 -0.07 -0.04 2.98 3.28 1spwA17 TYR 4 HD2 0.23 -0.02 -0.19 -0.04 7.15 7.13 1spwA17 TYR 4 HE2 0.05 0.03 -0.10 -0.04 6.85 6.79 1spwA17 VAL 5 H 0.17 0.36 -0.01 -0.55 8.24 8.21 1spwA17 VAL 5 HA 0.10 0.28 0.95 -0.75 4.13 4.70 1spwA17 VAL 5 HB 0.03 0.02 0.12 -0.04 2.12 2.26 1spwA17 VAL 5 HG13 -0.01 0.04 -0.11 -0.04 0.97 0.85 1spwA17 VAL 5 HG23 0.03 -0.04 -0.06 -0.04 0.95 0.83 1spwA17 CYS 6 H -0.09 0.34 0.12 -0.55 8.50 8.33 1spwA17 CYS 6 HA -1.09 0.06 0.30 -0.75 4.58 3.09 1spwA17 CYS 6 HB2 -0.64 0.15 0.13 -0.04 2.97 2.56 1spwA17 CYS 6 HB3 -0.19 -0.37 0.20 -0.04 2.97 2.57 1spwA17 THR 7 H -0.29 0.11 0.02 -0.55 8.28 7.58 1spwA17 THR 7 HA -0.07 0.27 0.81 -0.75 4.39 4.65 1spwA17 THR 7 HB -0.04 0.01 0.19 -0.04 4.32 4.44 1spwA17 THR 7 HG23 -0.03 0.12 -0.05 -0.04 1.22 1.22 1spwA17 VAL 8 H -0.15 -0.25 -0.14 -0.55 8.24 7.15 1spwA17 VAL 8 HA -0.05 0.35 0.96 -0.75 4.13 4.64 1spwA17 VAL 8 HB -0.09 -0.20 0.15 -0.04 2.12 1.93 1spwA17 VAL 8 HG13 -0.04 0.03 -0.08 -0.04 0.97 0.83 1spwA17 VAL 8 HG23 -0.05 0.01 -0.08 -0.04 0.95 0.78 1spwA17 CYS 9 H -0.08 -0.21 0.14 -0.55 8.50 7.80 1spwA17 CYS 9 HA -0.02 0.36 0.89 -0.75 4.58 5.05 1spwA17 CYS 9 HB2 -0.01 0.13 0.04 -0.04 2.97 3.09 1spwA17 CYS 9 HB3 -0.04 0.09 0.05 -0.04 2.97 3.03 1spwA17 GLY 10 H -0.06 -0.29 -0.09 -0.55 8.43 7.45 1spwA17 GLY 10 HA2 -0.03 0.42 0.26 -0.51 4.01 4.16 1spwA17 GLY 10 HA3 0.00 0.19 0.55 -0.51 4.01 4.24 1spwA17 TYR 11 H 0.08 -0.28 -0.00 -0.55 8.29 7.54 1spwA17 TYR 11 HA 0.03 0.14 0.33 -0.75 4.56 4.31 1spwA17 TYR 11 HB2 -0.00 -0.09 0.11 -0.04 3.06 3.04 1spwA17 TYR 11 HB3 0.03 -0.13 0.09 -0.04 2.98 2.93 1spwA17 TYR 11 HD2 0.16 -0.02 -0.01 -0.04 7.15 7.24 1spwA17 TYR 11 HE2 0.17 0.02 -0.01 -0.04 6.85 6.99 1spwA17 GLU 12 H -0.54 0.18 0.19 -0.55 8.60 7.88 1spwA17 GLU 12 HA -0.07 0.16 1.04 -0.75 4.29 4.66 1spwA17 GLU 12 HB2 -0.10 -0.03 0.12 -0.04 2.09 2.05 1spwA17 GLU 12 HB3 -0.10 0.04 -0.03 -0.04 1.99 1.87 1spwA17 GLU 12 HG2 -0.03 -0.00 0.00 -0.04 2.34 2.27 1spwA17 GLU 12 HG3 -0.02 0.04 0.00 -0.04 2.34 2.32 1spwA17 TYR 13 H 0.11 0.20 0.06 -0.55 8.29 8.11 1spwA17 TYR 13 HA -0.10 0.21 0.90 -0.75 4.56 4.81 1spwA17 TYR 13 HB2 0.29 -0.01 -0.05 -0.04 3.06 3.24 1spwA17 TYR 13 HB3 0.27 -0.05 0.09 -0.04 2.98 3.25 1spwA17 TYR 13 HD2 0.27 0.00 -0.07 -0.04 7.15 7.31 1spwA17 TYR 13 HE2 -0.22 -0.00 -0.09 -0.04 6.85 6.50 1spwA17 ASP 14 H -1.41 0.17 -0.01 -0.55 8.40 6.61 1spwA17 ASP 14 HA -0.20 0.23 0.92 -0.75 4.63 4.83 1spwA17 ASP 14 HB2 -0.22 -0.04 -0.15 -0.04 2.71 2.26 1spwA17 ASP 14 HB3 -0.30 -0.00 0.14 -0.04 2.70 2.49 1spwA17 PRO 15 HA 0.19 -0.07 0.30 -0.51 4.44 4.35 1spwA17 PRO 15 HB2 -0.01 0.08 0.05 -0.04 2.28 2.37 1spwA17 PRO 15 HB3 0.13 0.02 0.00 -0.04 2.02 2.14 1spwA17 PRO 15 HG2 -0.12 -0.02 -0.45 -0.04 2.03 1.41 1spwA17 PRO 15 HG3 0.18 -0.00 -0.15 -0.04 2.03 2.01 1spwA17 PRO 15 HD2 -0.07 0.41 0.11 -0.04 3.68 4.09 1spwA17 PRO 15 HD3 0.16 -0.08 -0.21 -0.04 3.65 3.47 1spwA17 ALA 16 H 0.03 0.00 0.09 -0.55 8.40 7.98 1spwA17 ALA 16 HA 0.04 0.00 0.36 -0.75 4.34 3.98 1spwA17 ALA 16 HB3 -0.03 0.06 0.10 -0.04 1.41 1.50 1spwA17 PHE 17 H 0.15 0.24 0.22 -0.55 8.34 8.40 1spwA17 PHE 17 HA -0.01 0.16 0.76 -0.75 4.62 4.77 1spwA17 PHE 17 HB2 0.02 -0.16 -0.13 -0.04 3.15 2.85 1spwA17 PHE 17 HB3 -0.06 0.18 -0.06 -0.04 3.06 3.07 1spwA17 PHE 17 HD2 -0.04 0.20 0.12 -0.04 7.28 7.52 1spwA17 PHE 17 HE2 0.06 0.01 0.02 -0.04 7.38 7.43 1spwA17 PHE 17 HZ 0.09 -0.01 0.02 -0.04 7.32 7.38 1spwA17 GLU 18 H -0.40 0.09 0.09 -0.55 8.60 7.83 1spwA17 GLU 18 HA -0.06 0.09 0.38 -0.75 4.29 3.95 1spwA17 GLU 18 HB2 -0.10 -0.09 0.17 -0.04 2.09 2.03 1spwA17 GLU 18 HB3 -0.16 0.01 0.11 -0.04 1.99 1.92 1spwA17 GLU 18 HG2 -0.34 -0.06 -0.04 -0.04 2.34 1.85 1spwA17 GLU 18 HG3 -0.17 0.08 -0.06 -0.04 2.34 2.15 1spwA17 ASP 19 H -0.05 0.07 0.11 -0.55 8.40 7.98 1spwA17 ASP 19 HA -0.02 0.00 0.36 -0.75 4.63 4.22 1spwA17 ASP 19 HB2 -0.03 -0.02 0.14 -0.04 2.71 2.76 1spwA17 ASP 19 HB3 -0.03 -0.05 0.13 -0.04 2.70 2.71 1spwA17 LEU 20 H -0.03 0.03 0.22 -0.55 8.37 8.04 1spwA17 LEU 20 HA -0.06 0.08 0.51 -0.75 4.35 4.13 1spwA17 LEU 20 HB2 -0.08 -0.03 0.16 -0.04 1.64 1.65 1spwA17 LEU 20 HB3 -0.11 0.05 0.03 -0.04 1.64 1.56 1spwA17 LEU 20 HG -0.29 0.01 0.06 -0.04 1.64 1.38 1spwA17 LEU 20 HD13 -0.26 -0.02 -0.01 -0.04 0.93 0.60 1spwA17 LEU 20 HD23 -0.42 0.02 0.00 -0.04 0.89 0.45 1spwA17 PRO 21 HA -0.00 0.14 0.45 -0.51 4.44 4.52 1spwA17 PRO 21 HB2 0.05 -0.01 -0.03 -0.04 2.28 2.25 1spwA17 PRO 21 HB3 0.04 0.07 0.05 -0.04 2.02 2.14 1spwA17 PRO 21 HG2 0.09 -0.10 -0.17 -0.04 2.03 1.80 1spwA17 PRO 21 HG3 0.12 0.07 -0.00 -0.04 2.03 2.18 1spwA17 PRO 21 HD2 -0.17 0.04 0.17 -0.04 3.68 3.69 1spwA17 PRO 21 HD3 -0.03 0.22 0.20 -0.04 3.65 4.00 1spwA17 ASP 22 H 0.01 0.18 0.01 -0.55 8.40 8.05 1spwA17 ASP 22 HA -0.00 0.23 0.90 -0.75 4.63 5.00 1spwA17 ASP 22 HB2 0.00 0.01 0.20 -0.04 2.71 2.88 1spwA17 ASP 22 HB3 -0.00 0.05 0.04 -0.04 2.70 2.74 1spwA17 ASP 23 H 0.05 0.18 -0.46 -0.55 8.40 7.63 1spwA17 ASP 23 HA 0.03 0.02 0.28 -0.75 4.63 4.21 1spwA17 ASP 23 HB2 0.03 -0.08 -0.35 -0.04 2.71 2.27 1spwA17 ASP 23 HB3 0.02 -0.02 0.14 -0.04 2.70 2.80 1spwA17 TRP 24 H 0.12 0.16 0.12 -0.55 7.97 7.81 1spwA17 TRP 24 HA -0.10 0.22 0.87 -0.75 4.62 4.86 1spwA17 TRP 24 HB2 -0.17 0.01 0.00 -0.04 3.23 3.03 1spwA17 TRP 24 HB3 -0.31 -0.04 0.04 -0.04 3.23 2.88 1spwA17 TRP 24 HD1 -0.07 0.03 0.02 -0.04 7.22 7.16 1spwA17 TRP 24 HE1 -0.06 0.02 -0.01 -0.04 10.20 10.11 1spwA17 TRP 24 HE3 -0.72 -0.04 -0.15 -0.04 7.59 6.63 1spwA17 TRP 24 HZ2 -0.15 0.02 -0.03 -0.04 7.44 7.24 1spwA17 TRP 24 HZ3 -0.84 -0.03 -0.12 -0.04 7.13 6.11 1spwA17 TRP 24 HH2 -0.52 -0.02 -0.07 -0.04 7.19 6.55 1spwA17 ALA 25 H -0.54 0.28 0.12 -0.55 8.40 7.71 1spwA17 ALA 25 HA -0.24 0.12 0.91 -0.75 4.34 4.38 1spwA17 ALA 25 HB3 -0.16 0.07 -0.14 -0.04 1.41 1.15 1spwA17 CYS 26 H -0.12 0.45 0.00 -0.55 8.50 8.28 1spwA17 CYS 26 HA -0.45 0.12 0.33 -0.75 4.58 3.84 1spwA17 CYS 26 HB2 0.23 0.11 0.09 -0.04 2.97 3.35 1spwA17 CYS 26 HB3 -0.08 -0.37 0.08 -0.04 2.97 2.56 1spwA17 PRO 27 HA -0.25 0.17 0.40 -0.51 4.44 4.26 1spwA17 PRO 27 HB2 -0.23 0.04 0.08 -0.04 2.28 2.14 1spwA17 PRO 27 HB3 -0.23 0.06 0.13 -0.04 2.02 1.95 1spwA17 PRO 27 HG2 -1.00 -0.02 -0.02 -0.04 2.03 0.95 1spwA17 PRO 27 HG3 -0.34 0.07 0.06 -0.04 2.03 1.78 1spwA17 PRO 27 HD2 -0.55 -0.06 0.20 -0.04 3.68 3.24 1spwA17 PRO 27 HD3 -0.66 0.24 0.19 -0.04 3.65 3.38 1spwA17 VAL 28 H -0.30 -0.20 -0.70 -0.55 8.24 6.48 1spwA17 VAL 28 HA -0.16 0.31 0.84 -0.75 4.13 4.38 1spwA17 VAL 28 HB -0.18 -0.29 0.15 -0.04 2.12 1.76 1spwA17 VAL 28 HG13 -0.07 0.05 -0.07 -0.04 0.97 0.84 1spwA17 VAL 28 HG23 -0.38 0.04 -0.14 -0.04 0.95 0.43 1spwA17 CYS 29 H -0.10 -0.03 0.08 -0.55 8.50 7.89 1spwA17 CYS 29 HA -0.06 0.15 0.35 -0.75 4.58 4.27 1spwA17 CYS 29 HB2 -0.05 0.10 0.04 -0.04 2.97 3.02 1spwA17 CYS 29 HB3 -0.06 0.03 0.08 -0.04 2.97 2.98 1spwA17 GLY 30 H -0.10 -0.12 -0.19 -0.55 8.43 7.47 1spwA17 GLY 30 HA2 -0.12 0.36 0.20 -0.51 4.01 3.94 1spwA17 GLY 30 HA3 -0.08 0.21 0.71 -0.51 4.01 4.35 1spwA17 ALA 31 H -0.04 -0.11 -0.16 -0.55 8.40 7.55 1spwA17 ALA 31 HA -0.01 0.13 0.35 -0.75 4.34 4.05 1spwA17 ALA 31 HB3 0.01 -0.00 0.11 -0.04 1.41 1.48 1spwA17 SER 32 H 0.02 0.08 0.19 -0.55 8.46 8.21 1spwA17 SER 32 HA -0.02 0.26 0.58 -0.75 4.49 4.55 1spwA17 SER 32 HB2 0.01 0.03 0.11 -0.04 3.95 4.06 1spwA17 SER 32 HB3 0.00 0.08 0.11 -0.04 3.93 4.08 1spwA17 LYS 33 H -0.01 0.33 0.19 -0.55 8.42 8.37 1spwA17 LYS 33 HA 0.04 0.00 0.56 -0.75 4.32 4.17 1spwA17 LYS 33 HB2 -0.22 0.02 0.15 -0.04 1.87 1.78 1spwA17 LYS 33 HB3 -0.18 0.02 0.04 -0.04 1.79 1.64 1spwA17 LYS 33 HG2 0.02 0.08 0.25 -0.04 1.46 1.76 1spwA17 LYS 33 HG3 -0.01 -0.01 0.09 -0.04 1.46 1.49 1spwA17 LYS 33 HD2 -0.14 0.03 0.07 -0.04 1.69 1.61 1spwA17 LYS 33 HD3 -0.02 -0.07 0.08 -0.04 1.68 1.63 1spwA17 LYS 33 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.91 1spwA17 LYS 33 HE3 -0.03 0.04 0.04 -0.04 2.99 2.99 1spwA17 ASP 34 H 0.17 0.28 -0.50 -0.55 8.40 7.80 1spwA17 ASP 34 HA 0.08 0.32 0.96 -0.75 4.63 5.24 1spwA17 ASP 34 HB2 0.05 -0.02 -0.10 -0.04 2.71 2.60 1spwA17 ASP 34 HB3 0.06 -0.06 -0.01 -0.04 2.70 2.65 1spwA17 ALA 35 H 0.16 0.06 0.14 -0.55 8.40 8.21 1spwA17 ALA 35 HA 0.05 0.20 0.47 -0.75 4.34 4.31 1spwA17 ALA 35 HB3 -0.01 -0.02 0.07 -0.04 1.41 1.41 1spwA17 PHE 36 H 0.44 -0.07 -0.42 -0.55 8.34 7.74 1spwA17 PHE 36 HA 0.10 0.02 0.29 -0.75 4.62 4.28 1spwA17 PHE 36 HB2 0.06 0.03 -0.19 -0.04 3.15 3.01 1spwA17 PHE 36 HB3 0.19 0.06 -0.27 -0.04 3.06 2.99 1spwA17 PHE 36 HD2 0.14 -0.01 -0.19 -0.04 7.28 7.18 1spwA17 PHE 36 HE2 0.11 0.07 -0.13 -0.04 7.38 7.38 1spwA17 PHE 36 HZ -0.02 -0.07 -0.05 -0.04 7.32 7.14 1spwA17 GLU 37 H 0.16 0.37 0.14 -0.55 8.60 8.72 1spwA17 GLU 37 HA 0.18 0.13 0.81 -0.75 4.29 4.66 1spwA17 GLU 37 HB2 0.08 0.08 -0.17 -0.04 2.09 2.03 1spwA17 GLU 37 HB3 0.06 -0.01 0.02 -0.04 1.99 2.02 1spwA17 GLU 37 HG2 0.05 0.28 -0.11 -0.04 2.34 2.52 1spwA17 GLU 37 HG3 0.07 -0.07 0.10 -0.04 2.34 2.40 1spwA17 LYS 38 H 0.10 0.12 0.13 -0.55 8.42 8.21 1spwA17 LYS 38 HA -0.04 0.23 0.61 -0.75 4.32 4.36 1spwA17 LYS 38 HB2 -0.10 -0.02 0.13 -0.04 1.87 1.84 1spwA17 LYS 38 HB3 -0.00 0.00 0.14 -0.04 1.79 1.88 1spwA17 LYS 38 HG2 -0.05 0.06 -0.21 -0.04 1.46 1.22 1spwA17 LYS 38 HG3 -0.14 -0.13 0.10 -0.04 1.46 1.25 1spwA17 LYS 38 HD2 -0.03 -0.05 0.02 -0.04 1.69 1.59 1spwA17 LYS 38 HD3 -0.04 0.06 -0.02 -0.04 1.68 1.64 1spwA17 LYS 38 HE2 -0.10 0.21 0.16 -0.04 2.99 3.21 1spwA17 LYS 38 HE3 -0.14 -0.12 0.07 -0.04 2.99 2.76 1spwA17 GLN 39 H -0.03 0.11 0.14 -0.55 8.47 8.15 1spwA17 GLN 39 HA -0.00 0.23 0.61 -0.75 4.36 4.45 1spwA17 GLN 39 HB2 -0.00 -0.00 0.05 -0.04 2.15 2.15 1spwA17 GLN 39 HB3 0.01 0.13 -0.19 -0.04 2.02 1.93 1spwA17 GLN 39 HG2 0.02 0.03 0.00 -0.04 2.40 2.41 1spwA17 GLN 39 HG3 -0.00 -0.06 0.06 -0.04 2.39 2.35 1spwA17 GLN 39 HE21 0.00 0.04 -0.01 -0.04 6.97 6.96 1spwA17 GLN 39 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.63