============================================================================= 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 5.597 3.985 6.626 -99.200 -91.000 TYR 11 0.840 5.720 14.874 5.749 -99.200 -91.000 TYR 13 0.840 9.187 8.734 4.348 -99.200 -91.000 PHE 17 1.000 13.107 10.360 2.660 -99.200 -91.000 TRP 24 1.040 11.887 10.183 10.225 -99.200 -91.000 TRP6 24 1.020 10.069 10.179 8.739 -99.200 -91.000 PHE 36 1.000 4.088 9.795 10.295 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1spwA6 MET 1 HA -0.03 -0.08 0.17 -0.75 4.52 3.83 1spwA6 MET 1 HB2 -0.03 0.21 -0.01 -0.04 2.15 2.29 1spwA6 MET 1 HB3 -0.03 -0.08 -0.09 -0.04 2.03 1.79 1spwA6 MET 1 HG2 -0.02 -0.01 0.03 -0.04 2.63 2.60 1spwA6 MET 1 HG3 -0.01 0.01 0.00 -0.04 2.56 2.52 1spwA6 MET 1 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.05 1spwA6 ASP 2 H -0.04 0.14 0.00 -0.55 8.40 7.96 1spwA6 ASP 2 HA -0.11 0.23 0.98 -0.75 4.63 4.97 1spwA6 ASP 2 HB2 -0.03 -0.03 0.10 -0.04 2.71 2.70 1spwA6 ASP 2 HB3 -0.04 0.03 0.01 -0.04 2.70 2.67 1spwA6 ILE 3 H -0.16 0.31 0.00 -0.55 8.25 7.85 1spwA6 ILE 3 HA 0.00 0.21 0.81 -0.75 4.18 4.45 1spwA6 ILE 3 HB -0.03 -0.04 -0.04 -0.04 1.89 1.75 1spwA6 ILE 3 HG12 -0.01 0.13 0.09 -0.04 1.49 1.66 1spwA6 ILE 3 HG13 -0.03 0.19 -0.38 -0.04 1.21 0.96 1spwA6 ILE 3 HG23 0.04 -0.01 -0.09 -0.04 0.93 0.82 1spwA6 ILE 3 HD13 -0.01 -0.00 -0.07 -0.04 0.88 0.75 1spwA6 TYR 4 H 0.29 0.27 -0.01 -0.55 8.29 8.29 1spwA6 TYR 4 HA 0.22 0.37 0.84 -0.75 4.56 5.23 1spwA6 TYR 4 HB2 0.38 -0.06 0.04 -0.04 3.06 3.38 1spwA6 TYR 4 HB3 0.34 -0.05 0.02 -0.04 2.98 3.24 1spwA6 TYR 4 HD2 0.25 -0.02 -0.26 -0.04 7.15 7.08 1spwA6 TYR 4 HE2 0.06 0.02 -0.15 -0.04 6.85 6.74 1spwA6 VAL 5 H 0.15 0.24 -0.09 -0.55 8.24 7.99 1spwA6 VAL 5 HA 0.14 0.18 0.70 -0.75 4.13 4.39 1spwA6 VAL 5 HB 0.05 -0.05 0.16 -0.04 2.12 2.24 1spwA6 VAL 5 HG13 0.02 0.13 -0.04 -0.04 0.97 1.04 1spwA6 VAL 5 HG23 0.04 -0.04 0.03 -0.04 0.95 0.94 1spwA6 CYS 6 H 0.06 0.28 0.09 -0.55 8.50 8.38 1spwA6 CYS 6 HA -1.17 0.06 0.28 -0.75 4.58 2.99 1spwA6 CYS 6 HB2 -0.33 0.15 0.14 -0.04 2.97 2.88 1spwA6 CYS 6 HB3 -0.13 -0.34 0.17 -0.04 2.97 2.63 1spwA6 THR 7 H -0.38 0.08 0.02 -0.55 8.28 7.46 1spwA6 THR 7 HA -0.08 0.28 0.81 -0.75 4.39 4.65 1spwA6 THR 7 HB -0.05 0.01 0.17 -0.04 4.32 4.41 1spwA6 THR 7 HG23 -0.03 0.12 -0.06 -0.04 1.22 1.21 1spwA6 VAL 8 H -0.18 -0.24 -0.10 -0.55 8.24 7.17 1spwA6 VAL 8 HA -0.06 0.35 0.95 -0.75 4.13 4.62 1spwA6 VAL 8 HB -0.12 -0.21 0.16 -0.04 2.12 1.92 1spwA6 VAL 8 HG13 -0.05 0.03 -0.03 -0.04 0.97 0.88 1spwA6 VAL 8 HG23 -0.08 0.04 -0.10 -0.04 0.95 0.76 1spwA6 CYS 9 H -0.08 -0.20 0.14 -0.55 8.50 7.81 1spwA6 CYS 9 HA -0.02 0.36 0.89 -0.75 4.58 5.06 1spwA6 CYS 9 HB2 0.00 0.12 0.05 -0.04 2.97 3.10 1spwA6 CYS 9 HB3 -0.03 0.11 0.05 -0.04 2.97 3.06 1spwA6 GLY 10 H -0.05 -0.28 -0.12 -0.55 8.43 7.43 1spwA6 GLY 10 HA2 -0.01 0.42 0.24 -0.51 4.01 4.15 1spwA6 GLY 10 HA3 0.02 0.19 0.57 -0.51 4.01 4.28 1spwA6 TYR 11 H 0.12 -0.27 -0.09 -0.55 8.29 7.50 1spwA6 TYR 11 HA 0.06 0.12 0.28 -0.75 4.56 4.26 1spwA6 TYR 11 HB2 0.03 -0.09 0.12 -0.04 3.06 3.08 1spwA6 TYR 11 HB3 0.11 -0.11 0.08 -0.04 2.98 3.01 1spwA6 TYR 11 HD2 0.19 -0.00 0.01 -0.04 7.15 7.31 1spwA6 TYR 11 HE2 0.18 0.04 -0.02 -0.04 6.85 7.01 1spwA6 GLU 12 H -0.51 0.18 0.13 -0.55 8.60 7.85 1spwA6 GLU 12 HA -0.04 0.14 1.00 -0.75 4.29 4.63 1spwA6 GLU 12 HB2 -0.04 -0.04 0.10 -0.04 2.09 2.07 1spwA6 GLU 12 HB3 -0.05 0.04 -0.00 -0.04 1.99 1.93 1spwA6 GLU 12 HG2 0.00 -0.03 0.04 -0.04 2.34 2.32 1spwA6 GLU 12 HG3 0.01 0.22 -0.10 -0.04 2.34 2.43 1spwA6 TYR 13 H 0.13 0.17 -0.07 -0.55 8.29 7.97 1spwA6 TYR 13 HA -0.07 0.18 0.79 -0.75 4.56 4.71 1spwA6 TYR 13 HB2 0.22 -0.01 -0.02 -0.04 3.06 3.21 1spwA6 TYR 13 HB3 0.25 -0.05 0.05 -0.04 2.98 3.18 1spwA6 TYR 13 HD2 0.23 0.00 -0.09 -0.04 7.15 7.25 1spwA6 TYR 13 HE2 -1.04 0.01 -0.10 -0.04 6.85 5.69 1spwA6 ASP 14 H -0.92 0.17 -0.01 -0.55 8.40 7.09 1spwA6 ASP 14 HA -0.13 0.27 0.97 -0.75 4.63 4.97 1spwA6 ASP 14 HB2 -0.09 -0.02 -0.13 -0.04 2.71 2.43 1spwA6 ASP 14 HB3 -0.11 -0.00 0.13 -0.04 2.70 2.68 1spwA6 PRO 15 HA 0.19 -0.09 0.28 -0.51 4.44 4.32 1spwA6 PRO 15 HB2 0.04 0.07 0.14 -0.04 2.28 2.48 1spwA6 PRO 15 HB3 0.16 -0.01 0.02 -0.04 2.02 2.16 1spwA6 PRO 15 HG2 0.02 0.15 -0.25 -0.04 2.03 1.91 1spwA6 PRO 15 HG3 0.40 -0.04 -0.15 -0.04 2.03 2.20 1spwA6 PRO 15 HD2 -0.02 0.40 0.26 -0.04 3.68 4.28 1spwA6 PRO 15 HD3 0.15 -0.08 -0.24 -0.04 3.65 3.44 1spwA6 ALA 16 H 0.27 -0.03 0.10 -0.55 8.40 8.19 1spwA6 ALA 16 HA 0.04 -0.01 0.37 -0.75 4.34 3.99 1spwA6 ALA 16 HB3 -0.06 0.02 0.03 -0.04 1.41 1.36 1spwA6 PHE 17 H 0.21 0.13 0.16 -0.55 8.34 8.28 1spwA6 PHE 17 HA -0.02 0.25 0.83 -0.75 4.62 4.93 1spwA6 PHE 17 HB2 -0.02 -0.08 -0.06 -0.04 3.15 2.96 1spwA6 PHE 17 HB3 -0.04 0.02 0.05 -0.04 3.06 3.05 1spwA6 PHE 17 HD2 -0.02 -0.17 -0.25 -0.04 7.28 6.80 1spwA6 PHE 17 HE2 -0.12 0.01 -0.02 -0.04 7.38 7.22 1spwA6 PHE 17 HZ 0.16 -0.02 0.00 -0.04 7.32 7.43 1spwA6 GLU 18 H 0.17 0.28 0.12 -0.55 8.60 8.62 1spwA6 GLU 18 HA 0.03 0.13 0.94 -0.75 4.29 4.64 1spwA6 GLU 18 HB2 0.00 0.03 -0.12 -0.04 2.09 1.96 1spwA6 GLU 18 HB3 0.03 0.02 0.10 -0.04 1.99 2.09 1spwA6 GLU 18 HG2 0.01 -0.06 0.01 -0.04 2.34 2.26 1spwA6 GLU 18 HG3 0.00 0.02 0.02 -0.04 2.34 2.34 1spwA6 ASP 19 H -0.00 0.11 0.05 -0.55 8.40 8.01 1spwA6 ASP 19 HA -0.02 -0.02 0.35 -0.75 4.63 4.19 1spwA6 ASP 19 HB2 0.02 -0.01 -0.36 -0.04 2.71 2.32 1spwA6 ASP 19 HB3 0.02 0.09 0.49 -0.04 2.70 3.25 1spwA6 LEU 20 H -0.07 0.12 -0.01 -0.55 8.37 7.86 1spwA6 LEU 20 HA -0.25 0.25 0.92 -0.75 4.35 4.51 1spwA6 LEU 20 HB2 -0.24 -0.07 -0.17 -0.04 1.64 1.13 1spwA6 LEU 20 HB3 -0.17 -0.01 0.14 -0.04 1.64 1.56 1spwA6 LEU 20 HG -0.64 0.04 -0.01 -0.04 1.64 0.99 1spwA6 LEU 20 HD13 -0.68 -0.02 -0.07 -0.04 0.93 0.12 1spwA6 LEU 20 HD23 -0.25 -0.00 0.00 -0.04 0.89 0.60 1spwA6 PRO 21 HA -0.02 0.05 0.29 -0.51 4.44 4.25 1spwA6 PRO 21 HB2 0.04 -0.05 -0.15 -0.04 2.28 2.08 1spwA6 PRO 21 HB3 0.01 0.04 0.05 -0.04 2.02 2.09 1spwA6 PRO 21 HG2 0.05 0.09 -0.01 -0.04 2.03 2.12 1spwA6 PRO 21 HG3 0.01 0.03 -0.02 -0.04 2.03 2.01 1spwA6 PRO 21 HD2 -0.04 0.13 0.09 -0.04 3.68 3.82 1spwA6 PRO 21 HD3 -0.04 0.17 -0.61 -0.04 3.65 3.14 1spwA6 ASP 22 H -0.00 0.15 0.07 -0.55 8.40 8.07 1spwA6 ASP 22 HA -0.02 0.23 0.70 -0.75 4.63 4.78 1spwA6 ASP 22 HB2 -0.00 0.01 0.21 -0.04 2.71 2.89 1spwA6 ASP 22 HB3 -0.01 0.04 0.16 -0.04 2.70 2.85 1spwA6 ASP 23 H 0.04 0.17 -0.92 -0.55 8.40 7.13 1spwA6 ASP 23 HA 0.01 0.12 0.47 -0.75 4.63 4.48 1spwA6 ASP 23 HB2 0.01 0.02 0.12 -0.04 2.71 2.81 1spwA6 ASP 23 HB3 0.01 0.11 0.02 -0.04 2.70 2.80 1spwA6 TRP 24 H 0.11 0.16 0.00 -0.55 7.97 7.70 1spwA6 TRP 24 HA -0.13 0.17 0.66 -0.75 4.62 4.56 1spwA6 TRP 24 HB2 -0.22 0.08 0.01 -0.04 3.23 3.06 1spwA6 TRP 24 HB3 -0.32 -0.05 -0.00 -0.04 3.23 2.82 1spwA6 TRP 24 HD1 -0.14 0.02 0.02 -0.04 7.22 7.09 1spwA6 TRP 24 HE1 -0.15 0.03 0.00 -0.04 10.20 10.03 1spwA6 TRP 24 HE3 -0.71 -0.03 -0.16 -0.04 7.59 6.65 1spwA6 TRP 24 HZ2 -0.27 0.02 -0.04 -0.04 7.44 7.11 1spwA6 TRP 24 HZ3 -1.02 -0.02 -0.11 -0.04 7.13 5.94 1spwA6 TRP 24 HH2 -0.62 -0.04 -0.07 -0.04 7.19 6.42 1spwA6 ALA 25 H -0.63 0.26 0.12 -0.55 8.40 7.61 1spwA6 ALA 25 HA -0.28 0.11 0.88 -0.75 4.34 4.29 1spwA6 ALA 25 HB3 -0.18 0.05 -0.14 -0.04 1.41 1.10 1spwA6 CYS 26 H -0.18 0.58 0.02 -0.55 8.50 8.37 1spwA6 CYS 26 HA -0.51 0.10 0.31 -0.75 4.58 3.73 1spwA6 CYS 26 HB2 0.35 0.10 0.08 -0.04 2.97 3.46 1spwA6 CYS 26 HB3 -0.05 -0.30 0.11 -0.04 2.97 2.68 1spwA6 PRO 27 HA -0.25 0.19 0.43 -0.51 4.44 4.30 1spwA6 PRO 27 HB2 -0.20 0.04 0.10 -0.04 2.28 2.18 1spwA6 PRO 27 HB3 -0.19 0.07 0.14 -0.04 2.02 1.99 1spwA6 PRO 27 HG2 -1.22 -0.04 -0.03 -0.04 2.03 0.70 1spwA6 PRO 27 HG3 -0.27 0.08 0.05 -0.04 2.03 1.85 1spwA6 PRO 27 HD2 -0.48 -0.07 0.20 -0.04 3.68 3.30 1spwA6 PRO 27 HD3 -0.66 0.23 0.17 -0.04 3.65 3.35 1spwA6 VAL 28 H -0.30 -0.21 -0.71 -0.55 8.24 6.47 1spwA6 VAL 28 HA -0.16 0.33 0.88 -0.75 4.13 4.42 1spwA6 VAL 28 HB -0.19 -0.30 0.17 -0.04 2.12 1.76 1spwA6 VAL 28 HG13 -0.07 0.03 -0.03 -0.04 0.97 0.85 1spwA6 VAL 28 HG23 -0.43 0.05 -0.14 -0.04 0.95 0.39 1spwA6 CYS 29 H -0.11 -0.02 0.09 -0.55 8.50 7.92 1spwA6 CYS 29 HA -0.06 0.15 0.34 -0.75 4.58 4.25 1spwA6 CYS 29 HB2 -0.06 0.10 0.05 -0.04 2.97 3.02 1spwA6 CYS 29 HB3 -0.06 0.03 0.09 -0.04 2.97 2.98 1spwA6 GLY 30 H -0.11 -0.14 -0.31 -0.55 8.43 7.33 1spwA6 GLY 30 HA2 -0.14 0.39 0.19 -0.51 4.01 3.94 1spwA6 GLY 30 HA3 -0.08 0.20 0.67 -0.51 4.01 4.28 1spwA6 ALA 31 H -0.05 -0.14 -0.18 -0.55 8.40 7.48 1spwA6 ALA 31 HA -0.02 0.14 0.37 -0.75 4.34 4.07 1spwA6 ALA 31 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 1spwA6 SER 32 H 0.01 0.07 0.19 -0.55 8.46 8.19 1spwA6 SER 32 HA -0.04 0.29 0.59 -0.75 4.49 4.58 1spwA6 SER 32 HB2 0.00 0.03 0.11 -0.04 3.95 4.05 1spwA6 SER 32 HB3 -0.01 0.09 0.10 -0.04 3.93 4.07 1spwA6 LYS 33 H -0.02 0.36 0.14 -0.55 8.42 8.35 1spwA6 LYS 33 HA -0.00 0.02 0.53 -0.75 4.32 4.12 1spwA6 LYS 33 HB2 -0.26 0.01 0.07 -0.04 1.87 1.65 1spwA6 LYS 33 HB3 -0.09 0.08 0.02 -0.04 1.79 1.75 1spwA6 LYS 33 HG2 -0.02 -0.00 0.02 -0.04 1.46 1.42 1spwA6 LYS 33 HG3 -0.09 0.04 0.08 -0.04 1.46 1.45 1spwA6 LYS 33 HD2 -0.00 0.04 0.03 -0.04 1.69 1.72 1spwA6 LYS 33 HD3 0.04 0.25 0.17 -0.04 1.68 2.10 1spwA6 LYS 33 HE2 0.01 -0.05 -0.14 -0.04 2.99 2.76 1spwA6 LYS 33 HE3 -0.00 0.02 -0.06 -0.04 2.99 2.91 1spwA6 ASP 34 H 0.18 0.24 -0.62 -0.55 8.40 7.65 1spwA6 ASP 34 HA 0.09 0.32 0.94 -0.75 4.63 5.22 1spwA6 ASP 34 HB2 0.05 -0.01 -0.09 -0.04 2.71 2.62 1spwA6 ASP 34 HB3 0.06 -0.11 0.04 -0.04 2.70 2.65 1spwA6 ALA 35 H 0.12 0.05 0.10 -0.55 8.40 8.12 1spwA6 ALA 35 HA 0.04 0.15 0.35 -0.75 4.34 4.12 1spwA6 ALA 35 HB3 -0.05 -0.04 0.05 -0.04 1.41 1.34 1spwA6 PHE 36 H 0.41 -0.08 -0.58 -0.55 8.34 7.55 1spwA6 PHE 36 HA 0.11 -0.00 0.25 -0.75 4.62 4.22 1spwA6 PHE 36 HB2 0.07 0.02 -0.24 -0.04 3.15 2.96 1spwA6 PHE 36 HB3 0.24 0.08 -0.28 -0.04 3.06 3.06 1spwA6 PHE 36 HD2 0.12 0.08 -0.16 -0.04 7.28 7.28 1spwA6 PHE 36 HE2 0.07 0.06 -0.09 -0.04 7.38 7.38 1spwA6 PHE 36 HZ -0.04 -0.11 -0.01 -0.04 7.32 7.12 1spwA6 GLU 37 H 0.18 0.27 0.11 -0.55 8.60 8.62 1spwA6 GLU 37 HA 0.17 0.23 0.94 -0.75 4.29 4.88 1spwA6 GLU 37 HB2 0.07 0.09 -0.07 -0.04 2.09 2.13 1spwA6 GLU 37 HB3 0.06 -0.01 0.02 -0.04 1.99 2.01 1spwA6 GLU 37 HG2 0.03 -0.01 -0.07 -0.04 2.34 2.25 1spwA6 GLU 37 HG3 0.04 0.03 -0.37 -0.04 2.34 2.00 1spwA6 LYS 38 H 0.07 0.18 0.09 -0.55 8.42 8.21 1spwA6 LYS 38 HA -0.20 0.24 0.81 -0.75 4.32 4.42 1spwA6 LYS 38 HB2 -0.01 -0.03 0.08 -0.04 1.87 1.87 1spwA6 LYS 38 HB3 -0.04 0.02 0.21 -0.04 1.79 1.94 1spwA6 LYS 38 HG2 -0.49 0.01 0.03 -0.04 1.46 0.97 1spwA6 LYS 38 HG3 -0.23 -0.05 0.00 -0.04 1.46 1.14 1spwA6 LYS 38 HD2 -0.08 0.01 -0.11 -0.04 1.69 1.47 1spwA6 LYS 38 HD3 -0.14 0.19 0.11 -0.04 1.68 1.80 1spwA6 LYS 38 HE2 -0.06 0.03 0.00 -0.04 2.99 2.93 1spwA6 LYS 38 HE3 -0.05 -0.07 0.01 -0.04 2.99 2.84 1spwA6 GLN 39 H -0.05 0.32 0.18 -0.55 8.47 8.37 1spwA6 GLN 39 HA -0.02 0.25 0.66 -0.75 4.36 4.49 1spwA6 GLN 39 HB2 0.01 0.01 -0.15 -0.04 2.15 1.98 1spwA6 GLN 39 HB3 -0.00 -0.01 0.03 -0.04 2.02 1.99 1spwA6 GLN 39 HG2 0.00 0.13 -0.21 -0.04 2.40 2.28 1spwA6 GLN 39 HG3 0.01 -0.04 -0.08 -0.04 2.39 2.23 1spwA6 GLN 39 HE21 0.00 -0.03 -0.00 -0.04 6.97 6.90 1spwA6 GLN 39 HE22 -0.00 -0.02 0.02 -0.04 7.69 7.65