============================================================================= 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 5.902 4.124 6.308 -99.200 -91.000 TYR 11 0.840 5.769 15.437 5.988 -99.200 -91.000 TYR 13 0.840 9.410 9.047 4.443 -99.200 -91.000 PHE 17 1.000 16.259 10.235 4.242 -99.200 -91.000 TRP 24 1.040 11.406 10.374 10.238 -99.200 -91.000 TRP6 24 1.020 9.761 10.644 8.584 -99.200 -91.000 PHE 36 1.000 4.088 9.942 9.830 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1spwA15 MET 1 HA -0.03 -0.03 0.21 -0.75 4.52 3.91 1spwA15 MET 1 HB2 -0.03 -0.05 0.06 -0.04 2.15 2.09 1spwA15 MET 1 HB3 -0.03 0.02 -0.08 -0.04 2.03 1.89 1spwA15 MET 1 HG2 -0.02 0.00 -0.01 -0.04 2.63 2.56 1spwA15 MET 1 HG3 -0.02 0.00 0.04 -0.04 2.56 2.55 1spwA15 MET 1 HE3 -0.01 -0.00 0.00 -0.04 2.10 2.05 1spwA15 ASP 2 H -0.07 0.09 -0.02 -0.55 8.40 7.85 1spwA15 ASP 2 HA -0.09 0.03 0.36 -0.75 4.63 4.18 1spwA15 ASP 2 HB2 -0.01 -0.05 0.16 -0.04 2.71 2.77 1spwA15 ASP 2 HB3 -0.02 0.27 0.14 -0.04 2.70 3.04 1spwA15 ILE 3 H -0.25 0.30 0.18 -0.55 8.25 7.93 1spwA15 ILE 3 HA 0.01 0.18 0.65 -0.75 4.18 4.27 1spwA15 ILE 3 HB -0.05 -0.09 -0.01 -0.04 1.89 1.70 1spwA15 ILE 3 HG12 -0.02 -0.02 0.07 -0.04 1.49 1.48 1spwA15 ILE 3 HG13 -0.03 0.25 0.35 -0.04 1.21 1.74 1spwA15 ILE 3 HG23 0.02 -0.03 -0.07 -0.04 0.93 0.81 1spwA15 ILE 3 HD13 -0.04 -0.08 -0.22 -0.04 0.88 0.51 1spwA15 TYR 4 H 0.29 0.30 0.02 -0.55 8.29 8.36 1spwA15 TYR 4 HA 0.24 0.21 0.82 -0.75 4.56 5.07 1spwA15 TYR 4 HB2 0.38 -0.05 0.04 -0.04 3.06 3.40 1spwA15 TYR 4 HB3 0.37 -0.01 -0.06 -0.04 2.98 3.24 1spwA15 TYR 4 HD2 0.23 -0.02 -0.20 -0.04 7.15 7.12 1spwA15 TYR 4 HE2 0.05 0.02 -0.10 -0.04 6.85 6.77 1spwA15 VAL 5 H 0.17 0.28 -0.00 -0.55 8.24 8.14 1spwA15 VAL 5 HA 0.12 0.18 0.97 -0.75 4.13 4.65 1spwA15 VAL 5 HB 0.02 -0.02 0.14 -0.04 2.12 2.23 1spwA15 VAL 5 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.85 1spwA15 VAL 5 HG23 0.04 -0.05 -0.02 -0.04 0.95 0.87 1spwA15 CYS 6 H -0.22 0.20 0.03 -0.55 8.50 7.97 1spwA15 CYS 6 HA -1.18 0.12 0.28 -0.75 4.58 3.05 1spwA15 CYS 6 HB2 -0.88 0.12 0.09 -0.04 2.97 2.26 1spwA15 CYS 6 HB3 -0.25 -0.38 0.16 -0.04 2.97 2.45 1spwA15 THR 7 H -0.26 0.29 0.25 -0.55 8.28 8.02 1spwA15 THR 7 HA -0.08 0.26 0.87 -0.75 4.39 4.69 1spwA15 THR 7 HB -0.04 0.00 0.15 -0.04 4.32 4.40 1spwA15 THR 7 HG23 -0.03 0.04 -0.07 -0.04 1.22 1.11 1spwA15 VAL 8 H -0.15 -0.18 0.08 -0.55 8.24 7.44 1spwA15 VAL 8 HA -0.05 0.31 0.84 -0.75 4.13 4.47 1spwA15 VAL 8 HB -0.09 -0.19 0.19 -0.04 2.12 1.99 1spwA15 VAL 8 HG13 -0.04 0.02 -0.08 -0.04 0.97 0.83 1spwA15 VAL 8 HG23 -0.04 0.05 0.01 -0.04 0.95 0.93 1spwA15 CYS 9 H -0.09 -0.20 0.12 -0.55 8.50 7.78 1spwA15 CYS 9 HA -0.03 0.35 0.87 -0.75 4.58 5.02 1spwA15 CYS 9 HB2 -0.01 0.11 0.02 -0.04 2.97 3.05 1spwA15 CYS 9 HB3 -0.04 0.09 0.04 -0.04 2.97 3.02 1spwA15 GLY 10 H -0.07 -0.27 -0.17 -0.55 8.43 7.36 1spwA15 GLY 10 HA2 -0.04 0.43 0.20 -0.51 4.01 4.09 1spwA15 GLY 10 HA3 -0.01 0.18 0.54 -0.51 4.01 4.22 1spwA15 TYR 11 H 0.06 -0.28 -0.05 -0.55 8.29 7.47 1spwA15 TYR 11 HA 0.02 0.13 0.31 -0.75 4.56 4.26 1spwA15 TYR 11 HB2 -0.02 -0.09 0.10 -0.04 3.06 3.00 1spwA15 TYR 11 HB3 -0.01 -0.12 0.06 -0.04 2.98 2.86 1spwA15 TYR 11 HD2 0.16 -0.02 -0.00 -0.04 7.15 7.25 1spwA15 TYR 11 HE2 0.16 0.02 0.00 -0.04 6.85 6.99 1spwA15 GLU 12 H -0.69 0.18 0.19 -0.55 8.60 7.74 1spwA15 GLU 12 HA -0.05 0.16 1.04 -0.75 4.29 4.69 1spwA15 GLU 12 HB2 -0.10 -0.03 0.09 -0.04 2.09 2.01 1spwA15 GLU 12 HB3 -0.09 0.03 -0.05 -0.04 1.99 1.84 1spwA15 GLU 12 HG2 -0.01 0.03 0.06 -0.04 2.34 2.37 1spwA15 GLU 12 HG3 -0.02 0.07 -0.06 -0.04 2.34 2.29 1spwA15 TYR 13 H 0.15 0.19 0.08 -0.55 8.29 8.16 1spwA15 TYR 13 HA -0.05 0.18 0.92 -0.75 4.56 4.86 1spwA15 TYR 13 HB2 0.38 -0.01 -0.03 -0.04 3.06 3.36 1spwA15 TYR 13 HB3 0.28 -0.06 0.13 -0.04 2.98 3.28 1spwA15 TYR 13 HD2 0.27 -0.00 -0.07 -0.04 7.15 7.31 1spwA15 TYR 13 HE2 -0.38 0.01 -0.09 -0.04 6.85 6.35 1spwA15 ASP 14 H -0.92 0.17 -0.00 -0.55 8.40 7.11 1spwA15 ASP 14 HA -0.19 0.26 0.99 -0.75 4.63 4.94 1spwA15 ASP 14 HB2 -0.16 -0.04 -0.11 -0.04 2.71 2.36 1spwA15 ASP 14 HB3 -0.23 -0.01 0.14 -0.04 2.70 2.57 1spwA15 PRO 15 HA -0.06 -0.09 0.27 -0.51 4.44 4.05 1spwA15 PRO 15 HB2 -0.00 0.09 0.08 -0.04 2.28 2.41 1spwA15 PRO 15 HB3 0.11 0.00 0.00 -0.04 2.02 2.09 1spwA15 PRO 15 HG2 0.04 0.11 -0.45 -0.04 2.03 1.69 1spwA15 PRO 15 HG3 0.40 -0.04 -0.18 -0.04 2.03 2.17 1spwA15 PRO 15 HD2 -0.06 0.34 0.18 -0.04 3.68 4.09 1spwA15 PRO 15 HD3 0.04 -0.05 -0.29 -0.04 3.65 3.31 1spwA15 ALA 16 H -0.04 -0.03 0.06 -0.55 8.40 7.84 1spwA15 ALA 16 HA 0.02 0.02 0.36 -0.75 4.34 3.99 1spwA15 ALA 16 HB3 -0.03 0.06 0.07 -0.04 1.41 1.47 1spwA15 PHE 17 H 0.13 0.17 0.13 -0.55 8.34 8.21 1spwA15 PHE 17 HA -0.03 0.23 0.76 -0.75 4.62 4.83 1spwA15 PHE 17 HB2 -0.03 -0.09 -0.15 -0.04 3.15 2.84 1spwA15 PHE 17 HB3 -0.07 -0.01 -0.09 -0.04 3.06 2.84 1spwA15 PHE 17 HD2 -0.06 0.25 0.04 -0.04 7.28 7.47 1spwA15 PHE 17 HE2 0.03 0.03 0.05 -0.04 7.38 7.46 1spwA15 PHE 17 HZ 0.07 0.01 0.03 -0.04 7.32 7.39 1spwA15 GLU 18 H -0.17 0.02 0.11 -0.55 8.60 8.01 1spwA15 GLU 18 HA -0.02 0.25 0.92 -0.75 4.29 4.69 1spwA15 GLU 18 HB2 -0.14 0.03 -0.13 -0.04 2.09 1.81 1spwA15 GLU 18 HB3 -0.15 -0.03 0.07 -0.04 1.99 1.84 1spwA15 GLU 18 HG2 -0.06 -0.01 -0.02 -0.04 2.34 2.21 1spwA15 GLU 18 HG3 -0.04 -0.01 -0.02 -0.04 2.34 2.23 1spwA15 ASP 19 H -0.10 0.06 0.14 -0.55 8.40 7.95 1spwA15 ASP 19 HA -0.00 0.19 0.78 -0.75 4.63 4.84 1spwA15 ASP 19 HB2 -0.03 0.01 0.10 -0.04 2.71 2.75 1spwA15 ASP 19 HB3 0.04 -0.01 0.25 -0.04 2.70 2.94 1spwA15 LEU 20 H -0.01 0.31 -0.04 -0.55 8.37 8.09 1spwA15 LEU 20 HA -0.13 0.18 0.89 -0.75 4.35 4.54 1spwA15 LEU 20 HB2 -0.05 -0.11 -0.27 -0.04 1.64 1.17 1spwA15 LEU 20 HB3 -0.10 0.04 0.11 -0.04 1.64 1.65 1spwA15 LEU 20 HG -0.32 -0.05 -0.05 -0.04 1.64 1.18 1spwA15 LEU 20 HD13 -0.31 0.04 -0.10 -0.04 0.93 0.52 1spwA15 LEU 20 HD23 -0.84 -0.01 -0.03 -0.04 0.89 -0.04 1spwA15 PRO 21 HA -0.01 0.09 0.31 -0.51 4.44 4.32 1spwA15 PRO 21 HB2 0.03 -0.02 -0.11 -0.04 2.28 2.14 1spwA15 PRO 21 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 1spwA15 PRO 21 HG2 0.05 0.08 -0.04 -0.04 2.03 2.08 1spwA15 PRO 21 HG3 0.02 0.03 -0.04 -0.04 2.03 2.00 1spwA15 PRO 21 HD2 -0.01 0.11 0.02 -0.04 3.68 3.76 1spwA15 PRO 21 HD3 0.01 0.15 -0.65 -0.04 3.65 3.12 1spwA15 ASP 22 H -0.00 0.16 0.03 -0.55 8.40 8.04 1spwA15 ASP 22 HA -0.03 0.25 0.87 -0.75 4.63 4.96 1spwA15 ASP 22 HB2 -0.01 0.01 0.21 -0.04 2.71 2.88 1spwA15 ASP 22 HB3 -0.01 0.06 0.07 -0.04 2.70 2.77 1spwA15 ASP 23 H 0.03 0.22 -0.56 -0.55 8.40 7.53 1spwA15 ASP 23 HA 0.01 0.05 0.39 -0.75 4.63 4.33 1spwA15 ASP 23 HB2 0.02 0.01 0.14 -0.04 2.71 2.84 1spwA15 ASP 23 HB3 0.01 0.14 0.12 -0.04 2.70 2.94 1spwA15 TRP 24 H 0.09 0.12 0.07 -0.55 7.97 7.70 1spwA15 TRP 24 HA -0.13 0.20 0.72 -0.75 4.62 4.66 1spwA15 TRP 24 HB2 -0.25 0.04 0.00 -0.04 3.23 2.98 1spwA15 TRP 24 HB3 -0.39 -0.04 -0.01 -0.04 3.23 2.75 1spwA15 TRP 24 HD1 -0.12 0.02 0.03 -0.04 7.22 7.11 1spwA15 TRP 24 HE1 -0.13 0.02 0.00 -0.04 10.20 10.05 1spwA15 TRP 24 HE3 -0.86 -0.04 -0.16 -0.04 7.59 6.49 1spwA15 TRP 24 HZ2 -0.08 0.02 -0.03 -0.04 7.44 7.31 1spwA15 TRP 24 HZ3 -0.81 0.00 -0.12 -0.04 7.13 6.17 1spwA15 TRP 24 HH2 -0.04 -0.00 -0.06 -0.04 7.19 7.04 1spwA15 ALA 25 H -0.56 0.25 0.12 -0.55 8.40 7.66 1spwA15 ALA 25 HA -0.25 0.18 0.89 -0.75 4.34 4.41 1spwA15 ALA 25 HB3 -0.17 0.09 -0.10 -0.04 1.41 1.19 1spwA15 CYS 26 H -0.14 0.46 -0.05 -0.55 8.50 8.22 1spwA15 CYS 26 HA -0.46 0.12 0.32 -0.75 4.58 3.80 1spwA15 CYS 26 HB2 0.22 0.13 0.06 -0.04 2.97 3.34 1spwA15 CYS 26 HB3 -0.09 -0.38 0.08 -0.04 2.97 2.53 1spwA15 PRO 27 HA -0.25 0.17 0.40 -0.51 4.44 4.25 1spwA15 PRO 27 HB2 -0.23 0.04 0.09 -0.04 2.28 2.14 1spwA15 PRO 27 HB3 -0.21 0.06 0.13 -0.04 2.02 1.96 1spwA15 PRO 27 HG2 -1.17 -0.03 -0.01 -0.04 2.03 0.78 1spwA15 PRO 27 HG3 -0.31 0.08 0.06 -0.04 2.03 1.82 1spwA15 PRO 27 HD2 -0.57 -0.06 0.20 -0.04 3.68 3.21 1spwA15 PRO 27 HD3 -0.67 0.24 0.19 -0.04 3.65 3.37 1spwA15 VAL 28 H -0.32 -0.20 -0.73 -0.55 8.24 6.44 1spwA15 VAL 28 HA -0.16 0.31 0.85 -0.75 4.13 4.37 1spwA15 VAL 28 HB -0.19 -0.29 0.15 -0.04 2.12 1.75 1spwA15 VAL 28 HG13 -0.08 0.04 -0.05 -0.04 0.97 0.84 1spwA15 VAL 28 HG23 -0.38 0.03 -0.16 -0.04 0.95 0.39 1spwA15 CYS 29 H -0.11 -0.02 0.07 -0.55 8.50 7.89 1spwA15 CYS 29 HA -0.06 0.15 0.35 -0.75 4.58 4.26 1spwA15 CYS 29 HB2 -0.05 0.09 0.05 -0.04 2.97 3.02 1spwA15 CYS 29 HB3 -0.06 0.04 0.08 -0.04 2.97 2.99 1spwA15 GLY 30 H -0.11 -0.12 -0.20 -0.55 8.43 7.46 1spwA15 GLY 30 HA2 -0.13 0.36 0.21 -0.51 4.01 3.93 1spwA15 GLY 30 HA3 -0.08 0.20 0.71 -0.51 4.01 4.33 1spwA15 ALA 31 H -0.04 -0.11 -0.17 -0.55 8.40 7.54 1spwA15 ALA 31 HA -0.02 0.11 0.32 -0.75 4.34 4.00 1spwA15 ALA 31 HB3 0.01 -0.02 0.10 -0.04 1.41 1.46 1spwA15 SER 32 H 0.01 0.07 0.16 -0.55 8.46 8.16 1spwA15 SER 32 HA -0.04 0.28 0.52 -0.75 4.49 4.50 1spwA15 SER 32 HB2 -0.00 0.07 0.17 -0.04 3.95 4.14 1spwA15 SER 32 HB3 0.00 0.08 0.15 -0.04 3.93 4.12 1spwA15 LYS 33 H -0.02 0.22 0.24 -0.55 8.42 8.30 1spwA15 LYS 33 HA -0.22 0.06 0.43 -0.75 4.32 3.83 1spwA15 LYS 33 HB2 -0.17 -0.00 0.07 -0.04 1.87 1.73 1spwA15 LYS 33 HB3 -0.03 0.05 0.23 -0.04 1.79 2.01 1spwA15 LYS 33 HG2 -0.01 -0.03 -0.09 -0.04 1.46 1.28 1spwA15 LYS 33 HG3 -0.04 0.05 -0.30 -0.04 1.46 1.13 1spwA15 LYS 33 HD2 -0.16 0.05 -0.03 -0.04 1.69 1.51 1spwA15 LYS 33 HD3 -0.04 -0.19 -0.02 -0.04 1.68 1.38 1spwA15 LYS 33 HE2 -0.02 0.02 -0.09 -0.04 2.99 2.86 1spwA15 LYS 33 HE3 -0.06 0.05 -0.04 -0.04 2.99 2.91 1spwA15 ASP 34 H 0.06 0.02 -0.30 -0.55 8.40 7.62 1spwA15 ASP 34 HA 0.09 0.19 0.42 -0.75 4.63 4.58 1spwA15 ASP 34 HB2 0.05 0.08 0.08 -0.04 2.71 2.88 1spwA15 ASP 34 HB3 0.04 -0.02 0.07 -0.04 2.70 2.75 1spwA15 ALA 35 H 0.21 0.29 -0.64 -0.55 8.40 7.71 1spwA15 ALA 35 HA 0.07 0.14 0.41 -0.75 4.34 4.21 1spwA15 ALA 35 HB3 0.09 -0.00 0.04 -0.04 1.41 1.50 1spwA15 PHE 36 H 0.47 0.35 -0.66 -0.55 8.34 7.95 1spwA15 PHE 36 HA 0.10 0.05 0.67 -0.75 4.62 4.68 1spwA15 PHE 36 HB2 0.14 0.32 0.04 -0.04 3.15 3.61 1spwA15 PHE 36 HB3 0.28 -0.02 -0.26 -0.04 3.06 3.02 1spwA15 PHE 36 HD2 0.16 -0.04 -0.38 -0.04 7.28 6.98 1spwA15 PHE 36 HE2 0.10 0.05 -0.16 -0.04 7.38 7.34 1spwA15 PHE 36 HZ -0.02 -0.08 -0.09 -0.04 7.32 7.10 1spwA15 GLU 37 H 0.13 0.30 0.05 -0.55 8.60 8.53 1spwA15 GLU 37 HA 0.13 0.19 0.99 -0.75 4.29 4.84 1spwA15 GLU 37 HB2 0.05 -0.01 -0.08 -0.04 2.09 2.01 1spwA15 GLU 37 HB3 0.04 0.00 0.07 -0.04 1.99 2.06 1spwA15 GLU 37 HG2 0.03 0.07 -0.12 -0.04 2.34 2.28 1spwA15 GLU 37 HG3 0.06 -0.01 0.04 -0.04 2.34 2.38 1spwA15 LYS 38 H 0.12 0.14 0.08 -0.55 8.42 8.20 1spwA15 LYS 38 HA -0.12 0.05 0.44 -0.75 4.32 3.93 1spwA15 LYS 38 HB2 0.09 -0.03 0.10 -0.04 1.87 2.00 1spwA15 LYS 38 HB3 0.02 -0.00 0.10 -0.04 1.79 1.86 1spwA15 LYS 38 HG2 -0.31 -0.02 0.06 -0.04 1.46 1.15 1spwA15 LYS 38 HG3 -0.05 -0.04 -0.02 -0.04 1.46 1.31 1spwA15 LYS 38 HD2 -0.04 -0.02 -0.39 -0.04 1.69 1.20 1spwA15 LYS 38 HD3 -0.10 0.21 -0.13 -0.04 1.68 1.62 1spwA15 LYS 38 HE2 -0.03 0.02 -0.07 -0.04 2.99 2.87 1spwA15 LYS 38 HE3 -0.00 -0.07 -0.04 -0.04 2.99 2.84 1spwA15 GLN 39 H -0.12 0.18 0.21 -0.55 8.47 8.20 1spwA15 GLN 39 HA -0.03 0.22 0.69 -0.75 4.36 4.49 1spwA15 GLN 39 HB2 -0.01 0.14 -0.09 -0.04 2.15 2.15 1spwA15 GLN 39 HB3 -0.02 -0.04 0.08 -0.04 2.02 2.00 1spwA15 GLN 39 HG2 -0.01 -0.04 0.03 -0.04 2.40 2.34 1spwA15 GLN 39 HG3 -0.01 0.02 0.09 -0.04 2.39 2.45 1spwA15 GLN 39 HE21 -0.00 -0.03 0.00 -0.04 6.97 6.90 1spwA15 GLN 39 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.62