============================================================================= 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 6.362 4.730 5.689 -99.200 -91.000 TYR 11 0.840 5.601 15.136 6.088 -99.200 -91.000 TYR 13 0.840 9.694 9.924 3.642 -99.200 -91.000 PHE 17 1.000 16.057 9.955 5.266 -99.200 -91.000 TRP 24 1.040 11.795 10.391 10.373 -99.200 -91.000 TRP6 24 1.020 10.160 10.653 8.708 -99.200 -91.000 PHE 36 1.000 4.225 9.313 9.987 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1spwA18 MET 1 HA -0.03 -0.02 0.20 -0.75 4.52 3.92 1spwA18 MET 1 HB2 -0.04 -0.03 0.06 -0.04 2.15 2.10 1spwA18 MET 1 HB3 -0.04 0.03 -0.05 -0.04 2.03 1.92 1spwA18 MET 1 HG2 -0.02 0.00 0.02 -0.04 2.63 2.59 1spwA18 MET 1 HG3 -0.02 -0.01 0.03 -0.04 2.56 2.51 1spwA18 MET 1 HE3 -0.02 0.00 -0.02 -0.04 2.10 2.02 1spwA18 ASP 2 H -0.07 0.16 -0.05 -0.55 8.40 7.89 1spwA18 ASP 2 HA -0.15 0.11 0.60 -0.75 4.63 4.44 1spwA18 ASP 2 HB2 -0.08 -0.01 0.18 -0.04 2.71 2.76 1spwA18 ASP 2 HB3 -0.10 -0.04 0.07 -0.04 2.70 2.59 1spwA18 ILE 3 H -0.20 0.27 0.14 -0.55 8.25 7.91 1spwA18 ILE 3 HA -0.09 0.24 0.91 -0.75 4.18 4.48 1spwA18 ILE 3 HB -0.06 -0.07 0.07 -0.04 1.89 1.79 1spwA18 ILE 3 HG12 -0.05 0.02 0.01 -0.04 1.49 1.42 1spwA18 ILE 3 HG13 -0.08 0.32 -0.18 -0.04 1.21 1.24 1spwA18 ILE 3 HG23 -0.00 0.02 -0.08 -0.04 0.93 0.83 1spwA18 ILE 3 HD13 -0.05 -0.00 -0.11 -0.04 0.88 0.68 1spwA18 TYR 4 H 0.18 0.35 0.11 -0.55 8.29 8.38 1spwA18 TYR 4 HA 0.25 0.19 0.85 -0.75 4.56 5.09 1spwA18 TYR 4 HB2 0.43 -0.04 0.08 -0.04 3.06 3.49 1spwA18 TYR 4 HB3 0.53 -0.03 -0.06 -0.04 2.98 3.38 1spwA18 TYR 4 HD2 0.29 -0.02 -0.15 -0.04 7.15 7.22 1spwA18 TYR 4 HE2 0.07 0.01 -0.10 -0.04 6.85 6.79 1spwA18 VAL 5 H 0.18 0.33 0.04 -0.55 8.24 8.24 1spwA18 VAL 5 HA 0.06 0.42 1.01 -0.75 4.13 4.86 1spwA18 VAL 5 HB 0.02 -0.00 0.18 -0.04 2.12 2.27 1spwA18 VAL 5 HG13 -0.02 0.11 -0.00 -0.04 0.97 1.03 1spwA18 VAL 5 HG23 0.02 -0.02 -0.07 -0.04 0.95 0.84 1spwA18 CYS 6 H -0.23 0.22 0.04 -0.55 8.50 7.98 1spwA18 CYS 6 HA -1.19 0.11 0.33 -0.75 4.58 3.07 1spwA18 CYS 6 HB2 -0.68 0.10 0.10 -0.04 2.97 2.45 1spwA18 CYS 6 HB3 -0.26 -0.36 0.10 -0.04 2.97 2.41 1spwA18 THR 7 H -0.25 0.22 0.06 -0.55 8.28 7.76 1spwA18 THR 7 HA -0.08 0.24 0.86 -0.75 4.39 4.66 1spwA18 THR 7 HB -0.03 -0.00 0.19 -0.04 4.32 4.43 1spwA18 THR 7 HG23 -0.03 0.04 0.03 -0.04 1.22 1.21 1spwA18 VAL 8 H -0.15 -0.11 -0.10 -0.55 8.24 7.33 1spwA18 VAL 8 HA -0.04 0.33 0.88 -0.75 4.13 4.55 1spwA18 VAL 8 HB -0.05 0.03 -0.05 -0.04 2.12 2.01 1spwA18 VAL 8 HG13 -0.07 -0.02 -0.11 -0.04 0.97 0.74 1spwA18 VAL 8 HG23 -0.03 0.03 0.09 -0.04 0.95 1.00 1spwA18 CYS 9 H -0.08 -0.05 -0.23 -0.55 8.50 7.59 1spwA18 CYS 9 HA -0.03 0.23 0.46 -0.75 4.58 4.48 1spwA18 CYS 9 HB2 -0.01 0.07 0.01 -0.04 2.97 2.99 1spwA18 CYS 9 HB3 -0.04 0.21 0.02 -0.04 2.97 3.12 1spwA18 GLY 10 H -0.07 -0.14 0.00 -0.55 8.43 7.67 1spwA18 GLY 10 HA2 -0.04 0.37 0.35 -0.51 4.01 4.18 1spwA18 GLY 10 HA3 -0.00 0.21 0.76 -0.51 4.01 4.46 1spwA18 TYR 11 H 0.08 -0.21 -0.00 -0.55 8.29 7.61 1spwA18 TYR 11 HA 0.02 0.10 0.30 -0.75 4.56 4.22 1spwA18 TYR 11 HB2 -0.02 -0.06 0.11 -0.04 3.06 3.04 1spwA18 TYR 11 HB3 0.00 -0.13 0.07 -0.04 2.98 2.88 1spwA18 TYR 11 HD2 0.14 -0.01 0.01 -0.04 7.15 7.25 1spwA18 TYR 11 HE2 0.13 0.03 -0.02 -0.04 6.85 6.95 1spwA18 GLU 12 H -0.54 0.16 0.17 -0.55 8.60 7.84 1spwA18 GLU 12 HA -0.11 0.21 1.04 -0.75 4.29 4.68 1spwA18 GLU 12 HB2 -0.07 -0.05 0.11 -0.04 2.09 2.04 1spwA18 GLU 12 HB3 -0.09 0.01 -0.00 -0.04 1.99 1.88 1spwA18 GLU 12 HG2 -0.03 0.08 0.08 -0.04 2.34 2.43 1spwA18 GLU 12 HG3 -0.02 0.05 -0.04 -0.04 2.34 2.29 1spwA18 TYR 13 H 0.06 0.33 0.20 -0.55 8.29 8.32 1spwA18 TYR 13 HA -0.12 0.20 0.93 -0.75 4.56 4.81 1spwA18 TYR 13 HB2 0.14 -0.03 -0.06 -0.04 3.06 3.07 1spwA18 TYR 13 HB3 0.25 0.04 0.08 -0.04 2.98 3.31 1spwA18 TYR 13 HD2 0.21 0.03 -0.06 -0.04 7.15 7.28 1spwA18 TYR 13 HE2 -0.13 -0.00 -0.09 -0.04 6.85 6.59 1spwA18 ASP 14 H -1.07 0.17 0.05 -0.55 8.40 6.99 1spwA18 ASP 14 HA -0.26 0.29 1.07 -0.75 4.63 4.97 1spwA18 ASP 14 HB2 -0.19 -0.03 -0.05 -0.04 2.71 2.40 1spwA18 ASP 14 HB3 -0.28 -0.02 0.15 -0.04 2.70 2.50 1spwA18 PRO 15 HA 0.17 -0.11 0.30 -0.51 4.44 4.28 1spwA18 PRO 15 HB2 -0.02 0.08 0.11 -0.04 2.28 2.41 1spwA18 PRO 15 HB3 0.16 -0.01 0.01 -0.04 2.02 2.14 1spwA18 PRO 15 HG2 -0.11 0.20 -0.21 -0.04 2.03 1.87 1spwA18 PRO 15 HG3 0.06 -0.07 -0.19 -0.04 2.03 1.79 1spwA18 PRO 15 HD2 -0.13 0.36 0.31 -0.04 3.68 4.18 1spwA18 PRO 15 HD3 0.00 -0.01 -0.17 -0.04 3.65 3.43 1spwA18 ALA 16 H 0.12 -0.07 0.15 -0.55 8.40 8.06 1spwA18 ALA 16 HA 0.04 0.07 0.39 -0.75 4.34 4.09 1spwA18 ALA 16 HB3 -0.02 0.08 0.13 -0.04 1.41 1.55 1spwA18 PHE 17 H 0.20 0.07 0.11 -0.55 8.34 8.17 1spwA18 PHE 17 HA 0.00 0.27 0.94 -0.75 4.62 5.08 1spwA18 PHE 17 HB2 0.00 -0.06 0.02 -0.04 3.15 3.08 1spwA18 PHE 17 HB3 -0.14 0.04 0.00 -0.04 3.06 2.93 1spwA18 PHE 17 HD2 -0.12 0.02 0.03 -0.04 7.28 7.17 1spwA18 PHE 17 HE2 -0.03 0.04 0.04 -0.04 7.38 7.39 1spwA18 PHE 17 HZ 0.03 0.05 0.03 -0.04 7.32 7.39 1spwA18 GLU 18 H -0.45 -0.05 0.09 -0.55 8.60 7.64 1spwA18 GLU 18 HA -0.06 0.24 0.73 -0.75 4.29 4.44 1spwA18 GLU 18 HB2 -0.15 0.08 -0.20 -0.04 2.09 1.78 1spwA18 GLU 18 HB3 -0.25 -0.12 0.09 -0.04 1.99 1.66 1spwA18 GLU 18 HG2 -0.09 0.03 -0.18 -0.04 2.34 2.05 1spwA18 GLU 18 HG3 -0.07 0.05 0.04 -0.04 2.34 2.32 1spwA18 ASP 19 H -0.39 0.05 0.14 -0.55 8.40 7.66 1spwA18 ASP 19 HA -0.08 0.10 0.31 -0.75 4.63 4.21 1spwA18 ASP 19 HB2 -0.23 -0.04 0.19 -0.04 2.71 2.59 1spwA18 ASP 19 HB3 0.03 -0.05 0.08 -0.04 2.70 2.72 1spwA18 LEU 20 H 0.16 -0.06 -0.06 -0.55 8.37 7.86 1spwA18 LEU 20 HA -0.22 -0.03 0.34 -0.75 4.35 3.68 1spwA18 LEU 20 HB2 -0.16 -0.12 -0.05 -0.04 1.64 1.27 1spwA18 LEU 20 HB3 -0.04 0.17 -0.41 -0.04 1.64 1.31 1spwA18 LEU 20 HG -0.07 0.07 0.05 -0.04 1.64 1.64 1spwA18 LEU 20 HD13 -0.21 -0.01 -0.12 -0.04 0.93 0.55 1spwA18 LEU 20 HD23 -0.08 -0.02 -0.07 -0.04 0.89 0.68 1spwA18 PRO 21 HA 0.00 0.20 0.43 -0.51 4.44 4.56 1spwA18 PRO 21 HB2 0.05 0.03 -0.10 -0.04 2.28 2.21 1spwA18 PRO 21 HB3 0.04 0.06 -0.02 -0.04 2.02 2.06 1spwA18 PRO 21 HG2 0.14 -0.07 -0.23 -0.04 2.03 1.83 1spwA18 PRO 21 HG3 0.14 0.08 -0.05 -0.04 2.03 2.16 1spwA18 PRO 21 HD2 -0.13 0.04 0.13 -0.04 3.68 3.68 1spwA18 PRO 21 HD3 0.03 0.04 0.01 -0.04 3.65 3.69 1spwA18 ASP 22 H 0.01 0.18 0.05 -0.55 8.40 8.09 1spwA18 ASP 22 HA 0.00 0.17 0.63 -0.75 4.63 4.67 1spwA18 ASP 22 HB2 0.01 0.01 0.24 -0.04 2.71 2.92 1spwA18 ASP 22 HB3 0.00 0.06 0.11 -0.04 2.70 2.83 1spwA18 ASP 23 H 0.06 0.32 -0.66 -0.55 8.40 7.57 1spwA18 ASP 23 HA 0.03 0.02 0.29 -0.75 4.63 4.21 1spwA18 ASP 23 HB2 0.02 0.28 0.19 -0.04 2.71 3.16 1spwA18 ASP 23 HB3 0.03 -0.07 -0.19 -0.04 2.70 2.44 1spwA18 TRP 24 H 0.13 0.15 0.12 -0.55 7.97 7.81 1spwA18 TRP 24 HA -0.11 0.17 0.67 -0.75 4.62 4.59 1spwA18 TRP 24 HB2 -0.19 0.07 0.08 -0.04 3.23 3.15 1spwA18 TRP 24 HB3 -0.32 -0.03 0.03 -0.04 3.23 2.87 1spwA18 TRP 24 HD1 -0.12 0.02 0.03 -0.04 7.22 7.12 1spwA18 TRP 24 HE1 -0.23 0.01 0.00 -0.04 10.20 9.95 1spwA18 TRP 24 HE3 -0.69 -0.02 -0.15 -0.04 7.59 6.68 1spwA18 TRP 24 HZ2 -0.44 0.02 -0.03 -0.04 7.44 6.96 1spwA18 TRP 24 HZ3 -0.57 -0.02 -0.12 -0.04 7.13 6.38 1spwA18 TRP 24 HH2 -0.60 -0.01 -0.06 -0.04 7.19 6.48 1spwA18 ALA 25 H -0.62 0.24 0.12 -0.55 8.40 7.60 1spwA18 ALA 25 HA -0.25 0.34 0.89 -0.75 4.34 4.57 1spwA18 ALA 25 HB3 -0.18 0.03 -0.31 -0.04 1.41 0.90 1spwA18 CYS 26 H -0.16 0.39 0.10 -0.55 8.50 8.28 1spwA18 CYS 26 HA -0.48 0.13 0.32 -0.75 4.58 3.80 1spwA18 CYS 26 HB2 0.00 0.11 0.17 -0.04 2.97 3.21 1spwA18 CYS 26 HB3 -0.18 -0.41 0.10 -0.04 2.97 2.43 1spwA18 PRO 27 HA -0.30 0.20 0.48 -0.51 4.44 4.31 1spwA18 PRO 27 HB2 -0.21 0.06 0.16 -0.04 2.28 2.25 1spwA18 PRO 27 HB3 -0.25 0.05 0.12 -0.04 2.02 1.90 1spwA18 PRO 27 HG2 -1.25 0.01 -0.07 -0.04 2.03 0.68 1spwA18 PRO 27 HG3 -0.24 0.06 0.04 -0.04 2.03 1.86 1spwA18 PRO 27 HD2 -0.84 -0.04 0.17 -0.04 3.68 2.93 1spwA18 PRO 27 HD3 -0.71 0.19 0.16 -0.04 3.65 3.25 1spwA18 VAL 28 H -0.34 -0.24 -0.77 -0.55 8.24 6.33 1spwA18 VAL 28 HA -0.17 0.30 0.83 -0.75 4.13 4.33 1spwA18 VAL 28 HB -0.21 -0.21 0.09 -0.04 2.12 1.75 1spwA18 VAL 28 HG13 -0.09 0.04 -0.04 -0.04 0.97 0.84 1spwA18 VAL 28 HG23 -0.54 0.04 -0.23 -0.04 0.95 0.17 1spwA18 CYS 29 H -0.16 -0.03 0.05 -0.55 8.50 7.82 1spwA18 CYS 29 HA -0.08 0.18 0.40 -0.75 4.58 4.33 1spwA18 CYS 29 HB2 -0.06 0.14 0.00 -0.04 2.97 3.01 1spwA18 CYS 29 HB3 -0.07 0.05 0.04 -0.04 2.97 2.95 1spwA18 GLY 30 H -0.16 -0.19 -0.18 -0.55 8.43 7.35 1spwA18 GLY 30 HA2 -0.17 0.31 0.15 -0.51 4.01 3.79 1spwA18 GLY 30 HA3 -0.11 0.17 0.44 -0.51 4.01 4.00 1spwA18 ALA 31 H -0.07 -0.16 -0.01 -0.55 8.40 7.60 1spwA18 ALA 31 HA -0.03 0.24 0.71 -0.75 4.34 4.50 1spwA18 ALA 31 HB3 -0.01 0.02 -0.02 -0.04 1.41 1.36 1spwA18 SER 32 H -0.00 0.15 0.10 -0.55 8.46 8.16 1spwA18 SER 32 HA -0.03 0.10 0.30 -0.75 4.49 4.12 1spwA18 SER 32 HB2 0.01 -0.07 0.03 -0.04 3.95 3.88 1spwA18 SER 32 HB3 -0.00 0.06 0.08 -0.04 3.93 4.02 1spwA18 LYS 33 H -0.01 0.32 0.19 -0.55 8.42 8.36 1spwA18 LYS 33 HA -0.06 -0.04 0.31 -0.75 4.32 3.78 1spwA18 LYS 33 HB2 -0.03 0.05 0.20 -0.04 1.87 2.05 1spwA18 LYS 33 HB3 0.01 -0.07 0.13 -0.04 1.79 1.81 1spwA18 LYS 33 HG2 0.01 0.01 -0.21 -0.04 1.46 1.23 1spwA18 LYS 33 HG3 -0.14 -0.07 -0.01 -0.04 1.46 1.20 1spwA18 LYS 33 HD2 -0.05 -0.02 0.01 -0.04 1.69 1.59 1spwA18 LYS 33 HD3 -0.10 0.04 -0.04 -0.04 1.68 1.53 1spwA18 LYS 33 HE2 -0.07 -0.01 -0.01 -0.04 2.99 2.85 1spwA18 LYS 33 HE3 -0.22 0.04 -0.01 -0.04 2.99 2.76 1spwA18 ASP 34 H 0.05 0.02 -0.38 -0.55 8.40 7.55 1spwA18 ASP 34 HA 0.09 0.01 0.31 -0.75 4.63 4.29 1spwA18 ASP 34 HB2 0.05 0.05 0.03 -0.04 2.71 2.79 1spwA18 ASP 34 HB3 0.04 -0.00 0.07 -0.04 2.70 2.76 1spwA18 ALA 35 H 0.18 0.13 0.40 -0.55 8.40 8.56 1spwA18 ALA 35 HA 0.07 0.01 0.32 -0.75 4.34 3.99 1spwA18 ALA 35 HB3 0.06 -0.01 -0.09 -0.04 1.41 1.33 1spwA18 PHE 36 H 0.49 0.62 0.31 -0.55 8.34 9.21 1spwA18 PHE 36 HA 0.10 0.02 0.46 -0.75 4.62 4.45 1spwA18 PHE 36 HB2 0.12 0.06 0.13 -0.04 3.15 3.41 1spwA18 PHE 36 HB3 0.26 -0.00 -0.16 -0.04 3.06 3.12 1spwA18 PHE 36 HD2 0.18 0.16 -0.16 -0.04 7.28 7.42 1spwA18 PHE 36 HE2 0.12 0.06 -0.16 -0.04 7.38 7.36 1spwA18 PHE 36 HZ 0.02 -0.09 -0.07 -0.04 7.32 7.13 1spwA18 GLU 37 H 0.13 0.38 0.17 -0.55 8.60 8.73 1spwA18 GLU 37 HA 0.14 0.15 0.97 -0.75 4.29 4.79 1spwA18 GLU 37 HB2 0.06 0.05 -0.10 -0.04 2.09 2.05 1spwA18 GLU 37 HB3 0.04 0.00 0.06 -0.04 1.99 2.06 1spwA18 GLU 37 HG2 0.04 0.04 -0.13 -0.04 2.34 2.24 1spwA18 GLU 37 HG3 0.06 -0.02 0.04 -0.04 2.34 2.38 1spwA18 LYS 38 H 0.10 0.13 0.10 -0.55 8.42 8.20 1spwA18 LYS 38 HA -0.03 0.14 0.56 -0.75 4.32 4.24 1spwA18 LYS 38 HB2 -0.00 -0.05 0.11 -0.04 1.87 1.89 1spwA18 LYS 38 HB3 0.01 -0.01 0.17 -0.04 1.79 1.92 1spwA18 LYS 38 HG2 -0.05 0.07 -0.10 -0.04 1.46 1.34 1spwA18 LYS 38 HG3 -0.13 -0.00 0.03 -0.04 1.46 1.31 1spwA18 LYS 38 HD2 -0.05 -0.05 0.02 -0.04 1.69 1.56 1spwA18 LYS 38 HD3 -0.08 0.10 0.01 -0.04 1.68 1.67 1spwA18 LYS 38 HE2 -0.35 -0.15 0.03 -0.04 2.99 2.48 1spwA18 LYS 38 HE3 -0.63 -0.04 -0.05 -0.04 2.99 2.23 1spwA18 GLN 39 H -0.02 0.16 0.24 -0.55 8.47 8.30 1spwA18 GLN 39 HA -0.01 0.25 0.78 -0.75 4.36 4.64 1spwA18 GLN 39 HB2 0.01 0.10 0.01 -0.04 2.15 2.23 1spwA18 GLN 39 HB3 -0.01 -0.03 0.10 -0.04 2.02 2.04 1spwA18 GLN 39 HG2 -0.01 -0.00 0.06 -0.04 2.40 2.41 1spwA18 GLN 39 HG3 -0.00 0.01 0.02 -0.04 2.39 2.38 1spwA18 GLN 39 HE21 -0.00 0.01 0.00 -0.04 6.97 6.94 1spwA18 GLN 39 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.65