============================================================================= 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 5.762 3.741 6.103 -99.200 -91.000 TYR 11 0.840 5.700 14.768 5.732 -99.200 -91.000 TYR 13 0.840 9.295 8.721 4.333 -99.200 -91.000 PHE 17 1.000 13.836 9.956 1.768 -99.200 -91.000 TRP 24 1.040 11.580 10.230 10.284 -99.200 -91.000 TRP6 24 1.020 9.752 10.146 8.813 -99.200 -91.000 PHE 36 1.000 4.311 9.597 10.447 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1spwA3 MET 1 HA -0.02 -0.07 0.14 -0.75 4.52 3.83 1spwA3 MET 1 HB2 -0.01 0.00 0.05 -0.04 2.15 2.14 1spwA3 MET 1 HB3 -0.01 0.03 0.11 -0.04 2.03 2.12 1spwA3 MET 1 HG2 -0.01 -0.02 0.03 -0.04 2.63 2.59 1spwA3 MET 1 HG3 -0.01 -0.02 0.02 -0.04 2.56 2.51 1spwA3 MET 1 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.05 1spwA3 ASP 2 H -0.04 0.06 0.05 -0.55 8.40 7.92 1spwA3 ASP 2 HA -0.10 -0.08 0.37 -0.75 4.63 4.07 1spwA3 ASP 2 HB2 0.02 0.16 -0.10 -0.04 2.71 2.74 1spwA3 ASP 2 HB3 0.06 -0.05 0.08 -0.04 2.70 2.75 1spwA3 ILE 3 H -0.20 0.11 0.08 -0.55 8.25 7.70 1spwA3 ILE 3 HA 0.08 0.16 0.75 -0.75 4.18 4.42 1spwA3 ILE 3 HB -0.04 0.08 -0.04 -0.04 1.89 1.86 1spwA3 ILE 3 HG12 0.02 0.09 0.07 -0.04 1.49 1.63 1spwA3 ILE 3 HG13 -0.01 0.13 -0.97 -0.04 1.21 0.31 1spwA3 ILE 3 HG23 0.03 -0.03 -0.08 -0.04 0.93 0.81 1spwA3 ILE 3 HD13 -0.01 -0.04 -0.07 -0.04 0.88 0.72 1spwA3 TYR 4 H 0.37 0.24 0.04 -0.55 8.29 8.38 1spwA3 TYR 4 HA 0.15 0.36 0.98 -0.75 4.56 5.30 1spwA3 TYR 4 HB2 0.37 -0.07 0.12 -0.04 3.06 3.43 1spwA3 TYR 4 HB3 0.48 -0.03 -0.05 -0.04 2.98 3.35 1spwA3 TYR 4 HD2 0.27 0.02 -0.21 -0.04 7.15 7.19 1spwA3 TYR 4 HE2 0.09 0.02 -0.13 -0.04 6.85 6.78 1spwA3 VAL 5 H 0.05 0.33 0.06 -0.55 8.24 8.13 1spwA3 VAL 5 HA -0.01 0.25 0.92 -0.75 4.13 4.54 1spwA3 VAL 5 HB -0.02 -0.04 0.15 -0.04 2.12 2.16 1spwA3 VAL 5 HG13 -0.03 -0.01 -0.03 -0.04 0.97 0.86 1spwA3 VAL 5 HG23 0.00 -0.03 -0.05 -0.04 0.95 0.83 1spwA3 CYS 6 H -0.22 0.24 0.02 -0.55 8.50 7.99 1spwA3 CYS 6 HA -1.12 0.05 0.25 -0.75 4.58 3.01 1spwA3 CYS 6 HB2 -0.57 0.14 0.11 -0.04 2.97 2.61 1spwA3 CYS 6 HB3 -0.15 -0.33 0.17 -0.04 2.97 2.62 1spwA3 THR 7 H -0.22 0.10 0.00 -0.55 8.28 7.61 1spwA3 THR 7 HA -0.07 0.28 0.82 -0.75 4.39 4.67 1spwA3 THR 7 HB -0.02 0.00 0.18 -0.04 4.32 4.44 1spwA3 THR 7 HG23 -0.04 0.03 -0.02 -0.04 1.22 1.15 1spwA3 VAL 8 H -0.09 -0.25 -0.16 -0.55 8.24 7.19 1spwA3 VAL 8 HA -0.02 0.35 0.96 -0.75 4.13 4.66 1spwA3 VAL 8 HB -0.02 -0.18 0.14 -0.04 2.12 2.01 1spwA3 VAL 8 HG13 -0.01 0.01 -0.06 -0.04 0.97 0.87 1spwA3 VAL 8 HG23 0.01 0.03 -0.06 -0.04 0.95 0.88 1spwA3 CYS 9 H -0.04 -0.20 0.14 -0.55 8.50 7.85 1spwA3 CYS 9 HA -0.01 0.35 0.89 -0.75 4.58 5.07 1spwA3 CYS 9 HB2 0.01 0.13 0.07 -0.04 2.97 3.13 1spwA3 CYS 9 HB3 -0.02 0.08 0.05 -0.04 2.97 3.04 1spwA3 GLY 10 H -0.04 -0.28 -0.10 -0.55 8.43 7.46 1spwA3 GLY 10 HA2 -0.03 0.42 0.24 -0.51 4.01 4.13 1spwA3 GLY 10 HA3 0.00 0.18 0.56 -0.51 4.01 4.25 1spwA3 TYR 11 H 0.10 -0.28 -0.09 -0.55 8.29 7.47 1spwA3 TYR 11 HA 0.02 0.11 0.28 -0.75 4.56 4.22 1spwA3 TYR 11 HB2 -0.00 -0.12 0.12 -0.04 3.06 3.02 1spwA3 TYR 11 HB3 -0.02 -0.11 0.06 -0.04 2.98 2.87 1spwA3 TYR 11 HD2 0.16 -0.01 0.01 -0.04 7.15 7.27 1spwA3 TYR 11 HE2 0.22 0.04 -0.01 -0.04 6.85 7.06 1spwA3 GLU 12 H -0.59 0.16 0.16 -0.55 8.60 7.79 1spwA3 GLU 12 HA -0.08 0.18 1.03 -0.75 4.29 4.67 1spwA3 GLU 12 HB2 -0.07 -0.06 0.10 -0.04 2.09 2.02 1spwA3 GLU 12 HB3 -0.07 0.05 -0.03 -0.04 1.99 1.90 1spwA3 GLU 12 HG2 -0.02 0.14 0.01 -0.04 2.34 2.43 1spwA3 GLU 12 HG3 -0.01 -0.00 -0.04 -0.04 2.34 2.24 1spwA3 TYR 13 H 0.14 0.27 0.08 -0.55 8.29 8.23 1spwA3 TYR 13 HA -0.01 0.16 0.86 -0.75 4.56 4.82 1spwA3 TYR 13 HB2 0.37 -0.01 0.02 -0.04 3.06 3.40 1spwA3 TYR 13 HB3 0.34 -0.08 0.11 -0.04 2.98 3.31 1spwA3 TYR 13 HD2 0.40 0.01 -0.08 -0.04 7.15 7.43 1spwA3 TYR 13 HE2 -0.15 -0.01 -0.07 -0.04 6.85 6.57 1spwA3 ASP 14 H -0.80 0.13 0.01 -0.55 8.40 7.20 1spwA3 ASP 14 HA -0.02 0.32 0.97 -0.75 4.63 5.14 1spwA3 ASP 14 HB2 -0.08 -0.04 -0.12 -0.04 2.71 2.43 1spwA3 ASP 14 HB3 -0.14 -0.03 0.15 -0.04 2.70 2.64 1spwA3 PRO 15 HA 0.32 -0.11 0.31 -0.51 4.44 4.45 1spwA3 PRO 15 HB2 0.11 0.10 0.15 -0.04 2.28 2.59 1spwA3 PRO 15 HB3 0.24 -0.04 0.04 -0.04 2.02 2.21 1spwA3 PRO 15 HG2 0.20 0.19 -0.18 -0.04 2.03 2.20 1spwA3 PRO 15 HG3 0.72 -0.08 -0.10 -0.04 2.03 2.52 1spwA3 PRO 15 HD2 0.12 0.47 0.26 -0.04 3.68 4.48 1spwA3 PRO 15 HD3 0.45 -0.09 -0.23 -0.04 3.65 3.73 1spwA3 ALA 16 H 0.20 -0.03 0.10 -0.55 8.40 8.11 1spwA3 ALA 16 HA -0.09 0.01 0.39 -0.75 4.34 3.90 1spwA3 ALA 16 HB3 -0.26 0.04 0.00 -0.04 1.41 1.14 1spwA3 PHE 17 H 0.09 0.21 0.19 -0.55 8.34 8.29 1spwA3 PHE 17 HA -0.02 0.20 0.62 -0.75 4.62 4.67 1spwA3 PHE 17 HB2 -0.00 -0.06 -0.06 -0.04 3.15 2.99 1spwA3 PHE 17 HB3 -0.02 -0.11 0.12 -0.04 3.06 3.01 1spwA3 PHE 17 HD2 -0.03 -0.17 -0.09 -0.04 7.28 6.94 1spwA3 PHE 17 HE2 -0.23 -0.03 -0.01 -0.04 7.38 7.07 1spwA3 PHE 17 HZ -0.02 -0.02 0.02 -0.04 7.32 7.25 1spwA3 GLU 18 H 0.20 0.20 0.01 -0.55 8.60 8.46 1spwA3 GLU 18 HA 0.03 0.16 0.74 -0.75 4.29 4.47 1spwA3 GLU 18 HB2 0.03 0.02 -0.18 -0.04 2.09 1.92 1spwA3 GLU 18 HB3 0.04 0.01 0.18 -0.04 1.99 2.18 1spwA3 GLU 18 HG2 0.01 -0.02 0.03 -0.04 2.34 2.32 1spwA3 GLU 18 HG3 0.01 0.04 0.05 -0.04 2.34 2.40 1spwA3 ASP 19 H -0.01 0.14 -0.20 -0.55 8.40 7.78 1spwA3 ASP 19 HA -0.04 0.04 0.36 -0.75 4.63 4.24 1spwA3 ASP 19 HB2 0.01 -0.02 -0.40 -0.04 2.71 2.27 1spwA3 ASP 19 HB3 -0.05 -0.00 0.13 -0.04 2.70 2.74 1spwA3 LEU 20 H -0.10 0.18 -0.05 -0.55 8.37 7.85 1spwA3 LEU 20 HA -0.33 0.18 0.76 -0.75 4.35 4.21 1spwA3 LEU 20 HB2 -0.29 -0.10 -0.23 -0.04 1.64 0.98 1spwA3 LEU 20 HB3 -0.21 0.01 0.15 -0.04 1.64 1.55 1spwA3 LEU 20 HG -0.85 0.02 0.06 -0.04 1.64 0.83 1spwA3 LEU 20 HD13 -0.58 -0.01 -0.04 -0.04 0.93 0.25 1spwA3 LEU 20 HD23 -0.28 0.04 -0.05 -0.04 0.89 0.56 1spwA3 PRO 21 HA -0.04 0.11 0.37 -0.51 4.44 4.37 1spwA3 PRO 21 HB2 0.00 0.02 -0.11 -0.04 2.28 2.15 1spwA3 PRO 21 HB3 -0.01 0.05 0.07 -0.04 2.02 2.09 1spwA3 PRO 21 HG2 0.01 0.10 -0.05 -0.04 2.03 2.06 1spwA3 PRO 21 HG3 -0.02 0.04 -0.03 -0.04 2.03 1.97 1spwA3 PRO 21 HD2 -0.05 0.11 -0.01 -0.04 3.68 3.69 1spwA3 PRO 21 HD3 -0.10 0.13 -0.35 -0.04 3.65 3.29 1spwA3 ASP 22 H -0.02 0.16 0.03 -0.55 8.40 8.04 1spwA3 ASP 22 HA -0.03 0.22 0.76 -0.75 4.63 4.83 1spwA3 ASP 22 HB2 -0.01 0.02 0.22 -0.04 2.71 2.90 1spwA3 ASP 22 HB3 -0.02 0.04 0.09 -0.04 2.70 2.77 1spwA3 ASP 23 H 0.02 0.26 -0.62 -0.55 8.40 7.51 1spwA3 ASP 23 HA 0.00 0.05 0.30 -0.75 4.63 4.23 1spwA3 ASP 23 HB2 0.00 0.15 -0.32 -0.04 2.71 2.49 1spwA3 ASP 23 HB3 0.01 -0.03 0.05 -0.04 2.70 2.69 1spwA3 TRP 24 H 0.09 0.15 0.08 -0.55 7.97 7.74 1spwA3 TRP 24 HA -0.15 0.21 0.79 -0.75 4.62 4.72 1spwA3 TRP 24 HB2 -0.22 0.04 0.01 -0.04 3.23 3.02 1spwA3 TRP 24 HB3 -0.34 -0.03 0.03 -0.04 3.23 2.85 1spwA3 TRP 24 HD1 -0.14 0.02 0.04 -0.04 7.22 7.10 1spwA3 TRP 24 HE1 -0.13 0.02 0.01 -0.04 10.20 10.06 1spwA3 TRP 24 HE3 -0.68 -0.03 -0.13 -0.04 7.59 6.70 1spwA3 TRP 24 HZ2 0.01 0.02 -0.02 -0.04 7.44 7.41 1spwA3 TRP 24 HZ3 -0.48 -0.01 -0.10 -0.04 7.13 6.50 1spwA3 TRP 24 HH2 -0.09 -0.02 -0.06 -0.04 7.19 6.98 1spwA3 ALA 25 H -0.62 0.27 0.12 -0.55 8.40 7.62 1spwA3 ALA 25 HA -0.37 0.11 0.87 -0.75 4.34 4.20 1spwA3 ALA 25 HB3 -0.21 0.03 -0.12 -0.04 1.41 1.06 1spwA3 CYS 26 H -0.28 0.48 -0.01 -0.55 8.50 8.15 1spwA3 CYS 26 HA -0.54 0.12 0.33 -0.75 4.58 3.74 1spwA3 CYS 26 HB2 0.18 0.13 0.09 -0.04 2.97 3.33 1spwA3 CYS 26 HB3 -0.10 -0.38 0.08 -0.04 2.97 2.53 1spwA3 PRO 27 HA -0.25 0.17 0.41 -0.51 4.44 4.26 1spwA3 PRO 27 HB2 -0.19 0.04 0.10 -0.04 2.28 2.19 1spwA3 PRO 27 HB3 -0.16 0.06 0.14 -0.04 2.02 2.01 1spwA3 PRO 27 HG2 -1.37 -0.03 -0.02 -0.04 2.03 0.57 1spwA3 PRO 27 HG3 -0.11 0.08 0.06 -0.04 2.03 2.01 1spwA3 PRO 27 HD2 -0.60 -0.06 0.21 -0.04 3.68 3.19 1spwA3 PRO 27 HD3 -0.60 0.24 0.19 -0.04 3.65 3.44 1spwA3 VAL 28 H -0.37 -0.20 -0.68 -0.55 8.24 6.44 1spwA3 VAL 28 HA -0.17 0.31 0.85 -0.75 4.13 4.37 1spwA3 VAL 28 HB -0.22 -0.29 0.16 -0.04 2.12 1.74 1spwA3 VAL 28 HG13 -0.07 0.04 -0.07 -0.04 0.97 0.84 1spwA3 VAL 28 HG23 -0.45 0.02 -0.15 -0.04 0.95 0.33 1spwA3 CYS 29 H -0.11 -0.03 0.08 -0.55 8.50 7.90 1spwA3 CYS 29 HA -0.06 0.15 0.35 -0.75 4.58 4.27 1spwA3 CYS 29 HB2 -0.03 0.09 0.04 -0.04 2.97 3.02 1spwA3 CYS 29 HB3 -0.04 0.04 0.09 -0.04 2.97 3.02 1spwA3 GLY 30 H -0.12 -0.11 -0.20 -0.55 8.43 7.46 1spwA3 GLY 30 HA2 -0.15 0.36 0.20 -0.51 4.01 3.91 1spwA3 GLY 30 HA3 -0.09 0.20 0.71 -0.51 4.01 4.32 1spwA3 ALA 31 H -0.04 -0.10 -0.18 -0.55 8.40 7.53 1spwA3 ALA 31 HA -0.03 0.12 0.36 -0.75 4.34 4.04 1spwA3 ALA 31 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 1spwA3 SER 32 H -0.01 0.07 0.19 -0.55 8.46 8.16 1spwA3 SER 32 HA -0.10 0.26 0.50 -0.75 4.49 4.39 1spwA3 SER 32 HB2 -0.03 0.01 0.11 -0.04 3.95 4.00 1spwA3 SER 32 HB3 -0.03 0.11 0.11 -0.04 3.93 4.08 1spwA3 LYS 33 H -0.11 0.36 0.19 -0.55 8.42 8.30 1spwA3 LYS 33 HA -0.46 0.04 0.62 -0.75 4.32 3.77 1spwA3 LYS 33 HB2 -0.43 0.00 0.11 -0.04 1.87 1.51 1spwA3 LYS 33 HB3 -0.41 0.03 -0.08 -0.04 1.79 1.28 1spwA3 LYS 33 HG2 0.01 -0.18 0.18 -0.04 1.46 1.43 1spwA3 LYS 33 HG3 -0.06 -0.04 0.05 -0.04 1.46 1.37 1spwA3 LYS 33 HD2 -0.04 0.01 0.01 -0.04 1.69 1.62 1spwA3 LYS 33 HD3 -0.06 0.04 0.10 -0.04 1.68 1.72 1spwA3 LYS 33 HE2 -0.01 -0.06 0.03 -0.04 2.99 2.90 1spwA3 LYS 33 HE3 -0.14 0.07 0.01 -0.04 2.99 2.88 1spwA3 ASP 34 H 0.09 0.11 -0.76 -0.55 8.40 7.29 1spwA3 ASP 34 HA 0.08 0.28 0.75 -0.75 4.63 4.98 1spwA3 ASP 34 HB2 0.05 0.08 -0.03 -0.04 2.71 2.78 1spwA3 ASP 34 HB3 0.03 0.01 -0.01 -0.04 2.70 2.69 1spwA3 ALA 35 H 0.16 0.05 0.04 -0.55 8.40 8.10 1spwA3 ALA 35 HA 0.08 0.15 0.33 -0.75 4.34 4.15 1spwA3 ALA 35 HB3 0.06 -0.04 0.03 -0.04 1.41 1.42 1spwA3 PHE 36 H 0.49 -0.10 -0.95 -0.55 8.34 7.23 1spwA3 PHE 36 HA 0.11 -0.04 0.26 -0.75 4.62 4.20 1spwA3 PHE 36 HB2 0.11 0.14 -0.26 -0.04 3.15 3.09 1spwA3 PHE 36 HB3 0.21 0.08 -0.25 -0.04 3.06 3.06 1spwA3 PHE 36 HD2 0.16 -0.01 -0.13 -0.04 7.28 7.27 1spwA3 PHE 36 HE2 0.14 0.04 -0.09 -0.04 7.38 7.44 1spwA3 PHE 36 HZ -0.03 -0.08 -0.05 -0.04 7.32 7.12 1spwA3 GLU 37 H 0.10 0.23 0.11 -0.55 8.60 8.50 1spwA3 GLU 37 HA 0.14 0.23 0.93 -0.75 4.29 4.83 1spwA3 GLU 37 HB2 0.05 0.07 -0.06 -0.04 2.09 2.11 1spwA3 GLU 37 HB3 0.03 -0.00 -0.09 -0.04 1.99 1.89 1spwA3 GLU 37 HG2 0.03 0.03 -0.03 -0.04 2.34 2.32 1spwA3 GLU 37 HG3 0.06 0.01 0.10 -0.04 2.34 2.47 1spwA3 LYS 38 H 0.05 0.17 0.10 -0.55 8.42 8.19 1spwA3 LYS 38 HA -0.25 0.21 0.85 -0.75 4.32 4.38 1spwA3 LYS 38 HB2 0.04 0.00 0.04 -0.04 1.87 1.91 1spwA3 LYS 38 HB3 -0.02 -0.00 0.18 -0.04 1.79 1.91 1spwA3 LYS 38 HG2 -0.13 -0.02 -0.06 -0.04 1.46 1.21 1spwA3 LYS 38 HG3 -0.49 0.03 0.01 -0.04 1.46 0.97 1spwA3 LYS 38 HD2 -0.08 -0.01 -0.05 -0.04 1.69 1.51 1spwA3 LYS 38 HD3 0.11 0.01 -0.03 -0.04 1.68 1.73 1spwA3 LYS 38 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 1spwA3 LYS 38 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.90 1spwA3 GLN 39 H -0.13 0.62 0.22 -0.55 8.47 8.63 1spwA3 GLN 39 HA -0.05 0.17 0.54 -0.75 4.36 4.26 1spwA3 GLN 39 HB2 -0.02 -0.02 -0.37 -0.04 2.15 1.70 1spwA3 GLN 39 HB3 -0.03 0.02 0.00 -0.04 2.02 1.98 1spwA3 GLN 39 HG2 -0.02 0.03 0.09 -0.04 2.40 2.46 1spwA3 GLN 39 HG3 -0.01 -0.01 -0.01 -0.04 2.39 2.31 1spwA3 GLN 39 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.91 1spwA3 GLN 39 HE22 -0.01 -0.00 0.01 -0.04 7.69 7.64