============================================================================= 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 5.979 4.383 7.012 -99.200 -91.000 TYR 11 0.840 5.789 15.318 6.071 -99.200 -91.000 TYR 13 0.840 9.674 9.637 4.272 -99.200 -91.000 PHE 17 1.000 15.443 10.568 3.090 -99.200 -91.000 TRP 24 1.040 11.687 10.403 10.568 -99.200 -91.000 TRP6 24 1.020 9.925 10.500 9.019 -99.200 -91.000 PHE 36 1.000 4.161 9.727 10.153 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1spwA19 MET 1 HA 0.02 -0.04 0.18 -0.75 4.52 3.92 1spwA19 MET 1 HB2 0.01 -0.02 0.07 -0.04 2.15 2.16 1spwA19 MET 1 HB3 0.02 -0.00 -0.08 -0.04 2.03 1.92 1spwA19 MET 1 HG2 0.01 -0.01 0.03 -0.04 2.63 2.62 1spwA19 MET 1 HG3 0.01 0.01 0.02 -0.04 2.56 2.55 1spwA19 MET 1 HE3 0.01 0.00 -0.00 -0.04 2.10 2.07 1spwA19 ASP 2 H 0.00 0.16 0.04 -0.55 8.40 8.06 1spwA19 ASP 2 HA 0.07 0.00 0.45 -0.75 4.63 4.40 1spwA19 ASP 2 HB2 -0.05 0.06 0.19 -0.04 2.71 2.87 1spwA19 ASP 2 HB3 -0.03 -0.02 0.08 -0.04 2.70 2.68 1spwA19 ILE 3 H 0.15 0.29 0.36 -0.55 8.25 8.51 1spwA19 ILE 3 HA 0.08 0.20 0.96 -0.75 4.18 4.67 1spwA19 ILE 3 HB 0.07 -0.05 0.09 -0.04 1.89 1.96 1spwA19 ILE 3 HG12 0.00 -0.01 -0.05 -0.04 1.49 1.39 1spwA19 ILE 3 HG13 0.01 0.13 -0.86 -0.04 1.21 0.45 1spwA19 ILE 3 HG23 0.07 -0.01 -0.03 -0.04 0.93 0.93 1spwA19 ILE 3 HD13 0.02 0.01 -0.13 -0.04 0.88 0.74 1spwA19 TYR 4 H 0.32 0.46 -0.05 -0.55 8.29 8.47 1spwA19 TYR 4 HA 0.24 0.20 0.74 -0.75 4.56 4.98 1spwA19 TYR 4 HB2 0.42 -0.04 -0.05 -0.04 3.06 3.34 1spwA19 TYR 4 HB3 0.52 -0.06 -0.04 -0.04 2.98 3.36 1spwA19 TYR 4 HD2 0.06 -0.05 -0.51 -0.04 7.15 6.61 1spwA19 TYR 4 HE2 0.03 0.02 -0.09 -0.04 6.85 6.76 1spwA19 VAL 5 H 0.13 0.35 -0.05 -0.55 8.24 8.12 1spwA19 VAL 5 HA 0.10 0.19 0.85 -0.75 4.13 4.51 1spwA19 VAL 5 HB 0.01 0.03 0.15 -0.04 2.12 2.27 1spwA19 VAL 5 HG13 -0.01 0.01 -0.02 -0.04 0.97 0.90 1spwA19 VAL 5 HG23 0.05 -0.03 -0.02 -0.04 0.95 0.92 1spwA19 CYS 6 H -0.10 0.28 0.04 -0.55 8.50 8.17 1spwA19 CYS 6 HA -1.18 0.05 0.29 -0.75 4.58 2.99 1spwA19 CYS 6 HB2 -0.60 0.14 0.10 -0.04 2.97 2.56 1spwA19 CYS 6 HB3 -0.20 -0.32 0.16 -0.04 2.97 2.58 1spwA19 THR 7 H -0.32 0.10 0.02 -0.55 8.28 7.53 1spwA19 THR 7 HA -0.10 0.28 0.81 -0.75 4.39 4.62 1spwA19 THR 7 HB -0.06 0.00 0.18 -0.04 4.32 4.39 1spwA19 THR 7 HG23 -0.08 0.11 -0.04 -0.04 1.22 1.17 1spwA19 VAL 8 H -0.17 -0.24 -0.12 -0.55 8.24 7.16 1spwA19 VAL 8 HA -0.06 0.35 0.94 -0.75 4.13 4.61 1spwA19 VAL 8 HB -0.10 -0.20 0.15 -0.04 2.12 1.93 1spwA19 VAL 8 HG13 -0.05 0.02 -0.04 -0.04 0.97 0.87 1spwA19 VAL 8 HG23 -0.06 0.04 -0.07 -0.04 0.95 0.82 1spwA19 CYS 9 H -0.09 -0.21 0.13 -0.55 8.50 7.78 1spwA19 CYS 9 HA -0.03 0.36 0.90 -0.75 4.58 5.05 1spwA19 CYS 9 HB2 -0.01 0.12 0.05 -0.04 2.97 3.09 1spwA19 CYS 9 HB3 -0.04 0.10 0.06 -0.04 2.97 3.04 1spwA19 GLY 10 H -0.07 -0.27 -0.10 -0.55 8.43 7.44 1spwA19 GLY 10 HA2 -0.04 0.41 0.28 -0.51 4.01 4.15 1spwA19 GLY 10 HA3 -0.00 0.18 0.59 -0.51 4.01 4.28 1spwA19 TYR 11 H 0.09 -0.27 -0.09 -0.55 8.29 7.47 1spwA19 TYR 11 HA 0.03 0.11 0.30 -0.75 4.56 4.24 1spwA19 TYR 11 HB2 -0.01 -0.11 0.12 -0.04 3.06 3.02 1spwA19 TYR 11 HB3 0.02 -0.12 0.06 -0.04 2.98 2.90 1spwA19 TYR 11 HD2 0.16 -0.02 0.01 -0.04 7.15 7.26 1spwA19 TYR 11 HE2 0.10 0.02 0.01 -0.04 6.85 6.93 1spwA19 GLU 12 H -0.58 0.17 0.20 -0.55 8.60 7.85 1spwA19 GLU 12 HA -0.05 0.19 1.03 -0.75 4.29 4.72 1spwA19 GLU 12 HB2 -0.07 -0.05 0.10 -0.04 2.09 2.03 1spwA19 GLU 12 HB3 -0.06 0.02 -0.04 -0.04 1.99 1.87 1spwA19 GLU 12 HG2 -0.01 -0.01 0.00 -0.04 2.34 2.29 1spwA19 GLU 12 HG3 -0.01 0.09 0.06 -0.04 2.34 2.44 1spwA19 TYR 13 H 0.10 0.26 0.06 -0.55 8.29 8.16 1spwA19 TYR 13 HA -0.09 0.16 0.71 -0.75 4.56 4.58 1spwA19 TYR 13 HB2 0.10 -0.00 -0.21 -0.04 3.06 2.91 1spwA19 TYR 13 HB3 0.24 0.11 -0.00 -0.04 2.98 3.29 1spwA19 TYR 13 HD2 -0.05 0.04 -0.05 -0.04 7.15 7.05 1spwA19 TYR 13 HE2 -0.56 0.00 -0.08 -0.04 6.85 6.17 1spwA19 ASP 14 H -1.32 0.17 -0.01 -0.55 8.40 6.69 1spwA19 ASP 14 HA -0.19 0.25 1.00 -0.75 4.63 4.93 1spwA19 ASP 14 HB2 -0.18 -0.07 -0.13 -0.04 2.71 2.28 1spwA19 ASP 14 HB3 -0.27 -0.04 0.15 -0.04 2.70 2.50 1spwA19 PRO 15 HA -0.25 -0.07 0.26 -0.51 4.44 3.87 1spwA19 PRO 15 HB2 -0.19 0.04 0.07 -0.04 2.28 2.17 1spwA19 PRO 15 HB3 -0.39 0.02 -0.00 -0.04 2.02 1.60 1spwA19 PRO 15 HG2 -0.19 0.02 -0.27 -0.04 2.03 1.55 1spwA19 PRO 15 HG3 -1.14 0.01 -0.14 -0.04 2.03 0.73 1spwA19 PRO 15 HD2 -0.05 0.35 -0.37 -0.04 3.68 3.57 1spwA19 PRO 15 HD3 -0.01 -0.03 -0.29 -0.04 3.65 3.28 1spwA19 ALA 16 H -0.16 -0.01 0.07 -0.55 8.40 7.75 1spwA19 ALA 16 HA -0.05 0.04 0.42 -0.75 4.34 4.00 1spwA19 ALA 16 HB3 -0.07 0.02 -0.03 -0.04 1.41 1.28 1spwA19 PHE 17 H 0.08 0.17 0.08 -0.55 8.34 8.12 1spwA19 PHE 17 HA -0.05 0.24 0.89 -0.75 4.62 4.94 1spwA19 PHE 17 HB2 -0.06 -0.09 -0.06 -0.04 3.15 2.89 1spwA19 PHE 17 HB3 -0.08 0.05 -0.05 -0.04 3.06 2.94 1spwA19 PHE 17 HD2 -0.03 0.12 -0.08 -0.04 7.28 7.25 1spwA19 PHE 17 HE2 0.06 0.01 0.03 -0.04 7.38 7.44 1spwA19 PHE 17 HZ 0.11 0.00 0.02 -0.04 7.32 7.41 1spwA19 GLU 18 H -0.18 0.11 0.13 -0.55 8.60 8.11 1spwA19 GLU 18 HA -0.06 0.08 0.39 -0.75 4.29 3.96 1spwA19 GLU 18 HB2 -0.02 -0.09 0.20 -0.04 2.09 2.14 1spwA19 GLU 18 HB3 -0.05 0.03 0.08 -0.04 1.99 2.01 1spwA19 GLU 18 HG2 -0.21 -0.01 0.12 -0.04 2.34 2.19 1spwA19 GLU 18 HG3 -0.22 0.00 0.14 -0.04 2.34 2.22 1spwA19 ASP 19 H 0.04 0.15 0.09 -0.55 8.40 8.14 1spwA19 ASP 19 HA -0.02 0.26 0.86 -0.75 4.63 4.98 1spwA19 ASP 19 HB2 -0.01 -0.01 -0.14 -0.04 2.71 2.51 1spwA19 ASP 19 HB3 0.00 -0.03 -0.09 -0.04 2.70 2.55 1spwA19 LEU 20 H -0.05 0.23 0.14 -0.55 8.37 8.14 1spwA19 LEU 20 HA -0.16 0.19 0.96 -0.75 4.35 4.58 1spwA19 LEU 20 HB2 -0.14 -0.04 -0.05 -0.04 1.64 1.37 1spwA19 LEU 20 HB3 -0.11 0.06 0.01 -0.04 1.64 1.56 1spwA19 LEU 20 HG -0.49 0.00 0.08 -0.04 1.64 1.19 1spwA19 LEU 20 HD13 -0.38 -0.02 -0.08 -0.04 0.93 0.42 1spwA19 LEU 20 HD23 -0.22 0.05 0.01 -0.04 0.89 0.69 1spwA19 PRO 21 HA 0.01 0.16 0.52 -0.51 4.44 4.62 1spwA19 PRO 21 HB2 0.07 -0.01 -0.03 -0.04 2.28 2.27 1spwA19 PRO 21 HB3 0.05 0.08 0.02 -0.04 2.02 2.13 1spwA19 PRO 21 HG2 0.16 -0.10 -0.09 -0.04 2.03 1.95 1spwA19 PRO 21 HG3 0.16 0.11 -0.01 -0.04 2.03 2.25 1spwA19 PRO 21 HD2 -0.25 0.08 0.21 -0.04 3.68 3.68 1spwA19 PRO 21 HD3 -0.13 0.23 0.19 -0.04 3.65 3.89 1spwA19 ASP 22 H 0.03 0.18 0.03 -0.55 8.40 8.10 1spwA19 ASP 22 HA 0.03 0.24 0.88 -0.75 4.63 5.03 1spwA19 ASP 22 HB2 0.02 0.02 0.23 -0.04 2.71 2.95 1spwA19 ASP 22 HB3 0.02 0.05 0.06 -0.04 2.70 2.78 1spwA19 ASP 23 H 0.09 0.09 -0.50 -0.55 8.40 7.53 1spwA19 ASP 23 HA 0.06 0.07 0.29 -0.75 4.63 4.30 1spwA19 ASP 23 HB2 0.04 0.17 -0.30 -0.04 2.71 2.57 1spwA19 ASP 23 HB3 0.04 -0.03 0.07 -0.04 2.70 2.74 1spwA19 TRP 24 H 0.19 0.15 0.06 -0.55 7.97 7.82 1spwA19 TRP 24 HA -0.08 0.15 0.61 -0.75 4.62 4.53 1spwA19 TRP 24 HB2 -0.12 0.01 0.07 -0.04 3.23 3.16 1spwA19 TRP 24 HB3 -0.19 -0.02 0.03 -0.04 3.23 3.01 1spwA19 TRP 24 HD1 -0.11 -0.00 0.03 -0.04 7.22 7.10 1spwA19 TRP 24 HE1 -0.19 0.02 0.00 -0.04 10.20 9.99 1spwA19 TRP 24 HE3 -0.46 -0.04 -0.16 -0.04 7.59 6.89 1spwA19 TRP 24 HZ2 -0.45 0.02 -0.03 -0.04 7.44 6.93 1spwA19 TRP 24 HZ3 -0.54 -0.00 -0.13 -0.04 7.13 6.41 1spwA19 TRP 24 HH2 -0.76 0.00 -0.08 -0.04 7.19 6.31 1spwA19 ALA 25 H -0.56 0.25 0.15 -0.55 8.40 7.69 1spwA19 ALA 25 HA -0.23 0.12 0.90 -0.75 4.34 4.38 1spwA19 ALA 25 HB3 -0.16 0.05 -0.09 -0.04 1.41 1.16 1spwA19 CYS 26 H -0.13 0.47 0.01 -0.55 8.50 8.30 1spwA19 CYS 26 HA -0.48 0.12 0.33 -0.75 4.58 3.80 1spwA19 CYS 26 HB2 0.26 0.11 0.08 -0.04 2.97 3.38 1spwA19 CYS 26 HB3 -0.08 -0.37 0.09 -0.04 2.97 2.57 1spwA19 PRO 27 HA -0.26 0.17 0.41 -0.51 4.44 4.26 1spwA19 PRO 27 HB2 -0.23 0.04 0.09 -0.04 2.28 2.15 1spwA19 PRO 27 HB3 -0.23 0.06 0.14 -0.04 2.02 1.94 1spwA19 PRO 27 HG2 -1.04 -0.02 -0.01 -0.04 2.03 0.92 1spwA19 PRO 27 HG3 -0.30 0.07 0.06 -0.04 2.03 1.82 1spwA19 PRO 27 HD2 -0.55 -0.05 0.21 -0.04 3.68 3.25 1spwA19 PRO 27 HD3 -0.67 0.24 0.19 -0.04 3.65 3.36 1spwA19 VAL 28 H -0.32 -0.20 -0.71 -0.55 8.24 6.46 1spwA19 VAL 28 HA -0.17 0.31 0.86 -0.75 4.13 4.37 1spwA19 VAL 28 HB -0.20 -0.29 0.16 -0.04 2.12 1.75 1spwA19 VAL 28 HG13 -0.08 0.03 -0.04 -0.04 0.97 0.83 1spwA19 VAL 28 HG23 -0.44 0.05 -0.13 -0.04 0.95 0.39 1spwA19 CYS 29 H -0.11 -0.03 0.08 -0.55 8.50 7.89 1spwA19 CYS 29 HA -0.07 0.15 0.35 -0.75 4.58 4.27 1spwA19 CYS 29 HB2 -0.05 0.10 0.04 -0.04 2.97 3.02 1spwA19 CYS 29 HB3 -0.06 0.03 0.08 -0.04 2.97 2.98 1spwA19 GLY 30 H -0.10 -0.12 -0.19 -0.55 8.43 7.47 1spwA19 GLY 30 HA2 -0.13 0.36 0.21 -0.51 4.01 3.94 1spwA19 GLY 30 HA3 -0.08 0.21 0.71 -0.51 4.01 4.34 1spwA19 ALA 31 H -0.04 -0.11 -0.15 -0.55 8.40 7.55 1spwA19 ALA 31 HA -0.01 0.13 0.35 -0.75 4.34 4.06 1spwA19 ALA 31 HB3 0.01 -0.02 0.11 -0.04 1.41 1.47 1spwA19 SER 32 H 0.03 0.08 0.19 -0.55 8.46 8.20 1spwA19 SER 32 HA -0.01 0.29 0.60 -0.75 4.49 4.61 1spwA19 SER 32 HB2 0.04 0.02 0.09 -0.04 3.95 4.05 1spwA19 SER 32 HB3 0.01 0.09 0.09 -0.04 3.93 4.08 1spwA19 LYS 33 H 0.04 0.34 0.14 -0.55 8.42 8.39 1spwA19 LYS 33 HA 0.09 0.01 0.54 -0.75 4.32 4.20 1spwA19 LYS 33 HB2 0.01 0.00 0.09 -0.04 1.87 1.93 1spwA19 LYS 33 HB3 0.05 0.12 0.07 -0.04 1.79 1.98 1spwA19 LYS 33 HG2 0.08 -0.00 0.04 -0.04 1.46 1.54 1spwA19 LYS 33 HG3 0.12 0.04 0.10 -0.04 1.46 1.68 1spwA19 LYS 33 HD2 0.14 0.02 0.07 -0.04 1.69 1.89 1spwA19 LYS 33 HD3 0.14 0.27 0.19 -0.04 1.68 2.24 1spwA19 LYS 33 HE2 0.07 0.08 -0.05 -0.04 2.99 3.05 1spwA19 LYS 33 HE3 0.08 -0.16 -0.16 -0.04 2.99 2.71 1spwA19 ASP 34 H 0.18 0.28 -0.51 -0.55 8.40 7.81 1spwA19 ASP 34 HA 0.08 0.32 0.95 -0.75 4.63 5.23 1spwA19 ASP 34 HB2 0.06 -0.02 -0.11 -0.04 2.71 2.60 1spwA19 ASP 34 HB3 0.06 -0.07 -0.01 -0.04 2.70 2.64 1spwA19 ALA 35 H 0.15 0.06 0.13 -0.55 8.40 8.19 1spwA19 ALA 35 HA 0.02 0.20 0.47 -0.75 4.34 4.27 1spwA19 ALA 35 HB3 -0.02 -0.02 0.06 -0.04 1.41 1.39 1spwA19 PHE 36 H 0.39 -0.07 -0.40 -0.55 8.34 7.70 1spwA19 PHE 36 HA -0.02 0.04 0.27 -0.75 4.62 4.16 1spwA19 PHE 36 HB2 -0.01 0.00 -0.19 -0.04 3.15 2.91 1spwA19 PHE 36 HB3 -0.20 0.07 -0.28 -0.04 3.06 2.61 1spwA19 PHE 36 HD2 0.14 0.01 -0.22 -0.04 7.28 7.17 1spwA19 PHE 36 HE2 0.15 0.07 -0.14 -0.04 7.38 7.42 1spwA19 PHE 36 HZ 0.01 -0.08 -0.06 -0.04 7.32 7.14 1spwA19 GLU 37 H -0.05 0.42 0.13 -0.55 8.60 8.56 1spwA19 GLU 37 HA -0.10 0.12 0.78 -0.75 4.29 4.33 1spwA19 GLU 37 HB2 -0.04 0.07 -0.19 -0.04 2.09 1.89 1spwA19 GLU 37 HB3 -0.03 0.02 -0.07 -0.04 1.99 1.87 1spwA19 GLU 37 HG2 -0.03 0.04 0.09 -0.04 2.34 2.39 1spwA19 GLU 37 HG3 -0.02 -0.03 -0.01 -0.04 2.34 2.23 1spwA19 LYS 38 H -0.08 0.10 0.14 -0.55 8.42 8.03 1spwA19 LYS 38 HA 0.03 0.33 0.66 -0.75 4.32 4.59 1spwA19 LYS 38 HB2 0.05 -0.01 0.17 -0.04 1.87 2.03 1spwA19 LYS 38 HB3 0.01 -0.04 0.18 -0.04 1.79 1.90 1spwA19 LYS 38 HG2 0.04 -0.04 -0.16 -0.04 1.46 1.26 1spwA19 LYS 38 HG3 0.09 0.03 0.21 -0.04 1.46 1.75 1spwA19 LYS 38 HD2 0.06 -0.04 0.01 -0.04 1.69 1.67 1spwA19 LYS 38 HD3 0.03 -0.04 -0.03 -0.04 1.68 1.60 1spwA19 LYS 38 HE2 0.03 0.00 0.00 -0.04 2.99 2.99 1spwA19 LYS 38 HE3 0.06 0.10 -0.18 -0.04 2.99 2.93 1spwA19 GLN 39 H 0.04 0.19 0.19 -0.55 8.47 8.34 1spwA19 GLN 39 HA 0.01 0.18 0.56 -0.75 4.36 4.36 1spwA19 GLN 39 HB2 0.01 0.07 -0.04 -0.04 2.15 2.14 1spwA19 GLN 39 HB3 0.01 -0.03 0.06 -0.04 2.02 2.02 1spwA19 GLN 39 HG2 -0.00 0.25 0.00 -0.04 2.40 2.61 1spwA19 GLN 39 HG3 -0.01 -0.00 -0.12 -0.04 2.39 2.22 1spwA19 GLN 39 HE21 0.00 0.04 0.09 -0.04 6.97 7.06 1spwA19 GLN 39 HE22 0.00 -0.04 0.03 -0.04 7.69 7.64