============================================================================= 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 5.405 3.305 5.666 -99.200 -91.000 TYR 11 0.840 5.925 14.701 6.036 -99.200 -91.000 TYR 13 0.840 8.770 7.305 4.429 -99.200 -91.000 PHE 17 1.000 13.048 9.892 2.700 -99.200 -91.000 TRP 24 1.040 11.895 10.647 10.543 -99.200 -91.000 TRP6 24 1.020 10.141 10.442 8.996 -99.200 -91.000 PHE 36 1.000 4.286 9.109 10.370 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1spwA14 MET 1 HA -0.01 -0.04 0.23 -0.75 4.52 3.95 1spwA14 MET 1 HB2 -0.01 -0.08 0.11 -0.04 2.15 2.13 1spwA14 MET 1 HB3 -0.02 -0.02 -0.07 -0.04 2.03 1.89 1spwA14 MET 1 HG2 -0.01 0.01 0.05 -0.04 2.63 2.64 1spwA14 MET 1 HG3 -0.00 0.00 0.05 -0.04 2.56 2.57 1spwA14 MET 1 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 1spwA14 ASP 2 H -0.03 0.06 0.10 -0.55 8.40 7.98 1spwA14 ASP 2 HA -0.11 -0.01 0.34 -0.75 4.63 4.09 1spwA14 ASP 2 HB2 -0.42 -0.01 -0.03 -0.04 2.71 2.20 1spwA14 ASP 2 HB3 -0.11 -0.02 0.12 -0.04 2.70 2.65 1spwA14 ILE 3 H -0.28 0.14 0.23 -0.55 8.25 7.78 1spwA14 ILE 3 HA -0.08 0.25 0.82 -0.75 4.18 4.42 1spwA14 ILE 3 HB -0.08 -0.06 0.11 -0.04 1.89 1.82 1spwA14 ILE 3 HG12 -0.01 0.05 0.05 -0.04 1.49 1.54 1spwA14 ILE 3 HG13 -0.05 0.35 -0.47 -0.04 1.21 0.99 1spwA14 ILE 3 HG23 -0.01 -0.01 -0.07 -0.04 0.93 0.81 1spwA14 ILE 3 HD13 -0.02 -0.03 0.00 -0.04 0.88 0.79 1spwA14 TYR 4 H 0.16 0.34 0.00 -0.55 8.29 8.24 1spwA14 TYR 4 HA 0.04 0.18 0.69 -0.75 4.56 4.72 1spwA14 TYR 4 HB2 -0.04 -0.02 0.03 -0.04 3.06 2.98 1spwA14 TYR 4 HB3 0.24 -0.02 -0.11 -0.04 2.98 3.04 1spwA14 TYR 4 HD2 -0.23 -0.01 -0.25 -0.04 7.15 6.62 1spwA14 TYR 4 HE2 -0.02 0.01 -0.14 -0.04 6.85 6.66 1spwA14 VAL 5 H 0.00 0.32 -0.05 -0.55 8.24 7.96 1spwA14 VAL 5 HA -0.12 0.24 0.94 -0.75 4.13 4.43 1spwA14 VAL 5 HB -0.05 -0.06 0.14 -0.04 2.12 2.11 1spwA14 VAL 5 HG13 -0.06 0.00 -0.08 -0.04 0.97 0.79 1spwA14 VAL 5 HG23 -0.03 -0.06 -0.03 -0.04 0.95 0.79 1spwA14 CYS 6 H -0.40 0.20 0.06 -0.55 8.50 7.81 1spwA14 CYS 6 HA -1.09 0.16 0.39 -0.75 4.58 3.28 1spwA14 CYS 6 HB2 -0.61 0.12 0.13 -0.04 2.97 2.57 1spwA14 CYS 6 HB3 -0.15 -0.38 0.22 -0.04 2.97 2.62 1spwA14 THR 7 H -0.13 0.62 0.35 -0.55 8.28 8.57 1spwA14 THR 7 HA -0.05 0.24 0.83 -0.75 4.39 4.65 1spwA14 THR 7 HB -0.01 -0.01 0.16 -0.04 4.32 4.42 1spwA14 THR 7 HG23 -0.02 0.04 -0.19 -0.04 1.22 1.01 1spwA14 VAL 8 H -0.06 -0.25 -0.17 -0.55 8.24 7.22 1spwA14 VAL 8 HA -0.01 0.33 0.98 -0.75 4.13 4.68 1spwA14 VAL 8 HB 0.01 -0.17 0.16 -0.04 2.12 2.08 1spwA14 VAL 8 HG13 -0.00 0.00 -0.07 -0.04 0.97 0.86 1spwA14 VAL 8 HG23 0.02 0.02 -0.05 -0.04 0.95 0.90 1spwA14 CYS 9 H -0.02 -0.19 0.16 -0.55 8.50 7.90 1spwA14 CYS 9 HA -0.01 0.35 0.91 -0.75 4.58 5.08 1spwA14 CYS 9 HB2 0.01 0.13 0.06 -0.04 2.97 3.12 1spwA14 CYS 9 HB3 -0.02 0.07 0.07 -0.04 2.97 3.05 1spwA14 GLY 10 H -0.04 -0.26 -0.02 -0.55 8.43 7.56 1spwA14 GLY 10 HA2 -0.04 0.43 0.28 -0.51 4.01 4.17 1spwA14 GLY 10 HA3 -0.00 0.18 0.60 -0.51 4.01 4.27 1spwA14 TYR 11 H 0.08 -0.27 0.01 -0.55 8.29 7.55 1spwA14 TYR 11 HA -0.00 0.13 0.32 -0.75 4.56 4.25 1spwA14 TYR 11 HB2 -0.03 -0.09 0.12 -0.04 3.06 3.02 1spwA14 TYR 11 HB3 -0.07 -0.12 0.08 -0.04 2.98 2.83 1spwA14 TYR 11 HD2 0.10 -0.02 0.02 -0.04 7.15 7.21 1spwA14 TYR 11 HE2 0.20 0.02 0.02 -0.04 6.85 7.05 1spwA14 GLU 12 H -0.75 0.18 0.20 -0.55 8.60 7.68 1spwA14 GLU 12 HA -0.15 0.18 1.03 -0.75 4.29 4.59 1spwA14 GLU 12 HB2 -0.12 -0.04 0.11 -0.04 2.09 1.99 1spwA14 GLU 12 HB3 -0.10 0.05 -0.05 -0.04 1.99 1.85 1spwA14 GLU 12 HG2 -0.04 -0.01 0.02 -0.04 2.34 2.27 1spwA14 GLU 12 HG3 -0.06 0.17 -0.15 -0.04 2.34 2.27 1spwA14 TYR 13 H 0.08 0.19 0.09 -0.55 8.29 8.10 1spwA14 TYR 13 HA -0.01 0.16 0.95 -0.75 4.56 4.90 1spwA14 TYR 13 HB2 0.35 -0.04 -0.04 -0.04 3.06 3.29 1spwA14 TYR 13 HB3 0.28 0.15 0.14 -0.04 2.98 3.51 1spwA14 TYR 13 HD2 0.17 -0.07 -0.37 -0.04 7.15 6.83 1spwA14 TYR 13 HE2 -0.35 -0.05 -0.29 -0.04 6.85 6.11 1spwA14 ASP 14 H -0.63 0.18 0.15 -0.55 8.40 7.55 1spwA14 ASP 14 HA 0.03 0.32 0.99 -0.75 4.63 5.22 1spwA14 ASP 14 HB2 0.00 -0.04 -0.04 -0.04 2.71 2.59 1spwA14 ASP 14 HB3 0.02 -0.03 -0.07 -0.04 2.70 2.57 1spwA14 PRO 15 HA 0.41 0.02 0.45 -0.51 4.44 4.82 1spwA14 PRO 15 HB2 0.12 0.00 0.18 -0.04 2.28 2.54 1spwA14 PRO 15 HB3 0.21 -0.02 0.01 -0.04 2.02 2.17 1spwA14 PRO 15 HG2 0.05 0.03 0.07 -0.04 2.03 2.14 1spwA14 PRO 15 HG3 0.06 0.26 0.00 -0.04 2.03 2.31 1spwA14 PRO 15 HD2 0.04 0.05 0.12 -0.04 3.68 3.85 1spwA14 PRO 15 HD3 0.11 0.25 0.20 -0.04 3.65 4.18 1spwA14 ALA 16 H 0.24 0.38 -0.15 -0.55 8.40 8.32 1spwA14 ALA 16 HA 0.03 0.08 0.42 -0.75 4.34 4.12 1spwA14 ALA 16 HB3 -0.07 0.01 -0.10 -0.04 1.41 1.21 1spwA14 PHE 17 H 0.18 0.23 0.14 -0.55 8.34 8.34 1spwA14 PHE 17 HA -0.06 0.22 0.83 -0.75 4.62 4.85 1spwA14 PHE 17 HB2 -0.06 -0.01 0.01 -0.04 3.15 3.05 1spwA14 PHE 17 HB3 -0.11 -0.05 0.01 -0.04 3.06 2.88 1spwA14 PHE 17 HD2 -0.22 -0.10 -0.11 -0.04 7.28 6.81 1spwA14 PHE 17 HE2 -0.19 -0.06 0.04 -0.04 7.38 7.13 1spwA14 PHE 17 HZ -0.03 -0.01 0.03 -0.04 7.32 7.27 1spwA14 GLU 18 H 0.10 0.20 0.02 -0.55 8.60 8.38 1spwA14 GLU 18 HA 0.03 0.21 0.87 -0.75 4.29 4.65 1spwA14 GLU 18 HB2 -0.01 -0.01 -0.07 -0.04 2.09 1.96 1spwA14 GLU 18 HB3 0.01 0.01 0.22 -0.04 1.99 2.19 1spwA14 GLU 18 HG2 0.00 -0.02 0.05 -0.04 2.34 2.34 1spwA14 GLU 18 HG3 0.01 0.07 0.08 -0.04 2.34 2.45 1spwA14 ASP 19 H 0.02 0.14 -0.27 -0.55 8.40 7.74 1spwA14 ASP 19 HA -0.02 0.04 0.34 -0.75 4.63 4.23 1spwA14 ASP 19 HB2 0.03 0.08 -0.37 -0.04 2.71 2.41 1spwA14 ASP 19 HB3 -0.02 -0.02 0.13 -0.04 2.70 2.76 1spwA14 LEU 20 H -0.07 0.18 -0.03 -0.55 8.37 7.90 1spwA14 LEU 20 HA -0.31 0.22 0.94 -0.75 4.35 4.44 1spwA14 LEU 20 HB2 -0.13 -0.11 -0.08 -0.04 1.64 1.28 1spwA14 LEU 20 HB3 -0.13 0.02 0.18 -0.04 1.64 1.68 1spwA14 LEU 20 HG -0.31 0.07 0.02 -0.04 1.64 1.38 1spwA14 LEU 20 HD13 -0.56 -0.01 -0.04 -0.04 0.93 0.27 1spwA14 LEU 20 HD23 -0.23 -0.00 -0.03 -0.04 0.89 0.59 1spwA14 PRO 21 HA -0.02 0.10 0.36 -0.51 4.44 4.37 1spwA14 PRO 21 HB2 0.05 -0.07 -0.13 -0.04 2.28 2.08 1spwA14 PRO 21 HB3 0.01 0.06 0.05 -0.04 2.02 2.11 1spwA14 PRO 21 HG2 0.06 0.09 -0.06 -0.04 2.03 2.07 1spwA14 PRO 21 HG3 -0.00 0.04 -0.07 -0.04 2.03 1.96 1spwA14 PRO 21 HD2 -0.14 0.09 0.05 -0.04 3.68 3.63 1spwA14 PRO 21 HD3 -0.14 0.19 -0.63 -0.04 3.65 3.03 1spwA14 ASP 22 H -0.00 0.17 0.05 -0.55 8.40 8.07 1spwA14 ASP 22 HA -0.02 0.25 0.83 -0.75 4.63 4.93 1spwA14 ASP 22 HB2 -0.01 0.02 0.24 -0.04 2.71 2.91 1spwA14 ASP 22 HB3 -0.02 0.05 0.08 -0.04 2.70 2.77 1spwA14 ASP 23 H 0.05 0.13 -0.62 -0.55 8.40 7.42 1spwA14 ASP 23 HA 0.01 0.10 0.38 -0.75 4.63 4.37 1spwA14 ASP 23 HB2 0.02 0.02 0.16 -0.04 2.71 2.86 1spwA14 ASP 23 HB3 0.01 0.14 0.07 -0.04 2.70 2.88 1spwA14 TRP 24 H 0.13 0.15 0.02 -0.55 7.97 7.73 1spwA14 TRP 24 HA -0.07 0.18 0.70 -0.75 4.62 4.67 1spwA14 TRP 24 HB2 -0.11 0.02 0.01 -0.04 3.23 3.11 1spwA14 TRP 24 HB3 -0.20 -0.03 0.01 -0.04 3.23 2.96 1spwA14 TRP 24 HD1 -0.03 0.00 0.03 -0.04 7.22 7.17 1spwA14 TRP 24 HE1 0.00 0.01 0.00 -0.04 10.20 10.18 1spwA14 TRP 24 HE3 -0.35 -0.04 -0.15 -0.04 7.59 7.01 1spwA14 TRP 24 HZ2 0.08 0.01 -0.01 -0.04 7.44 7.48 1spwA14 TRP 24 HZ3 0.08 -0.02 -0.12 -0.04 7.13 7.03 1spwA14 TRP 24 HH2 0.44 -0.01 -0.05 -0.04 7.19 7.54 1spwA14 ALA 25 H -0.53 0.25 0.12 -0.55 8.40 7.69 1spwA14 ALA 25 HA -0.32 0.17 0.90 -0.75 4.34 4.33 1spwA14 ALA 25 HB3 -0.17 -0.00 -0.10 -0.04 1.41 1.10 1spwA14 CYS 26 H -0.25 0.45 -0.04 -0.55 8.50 8.12 1spwA14 CYS 26 HA -0.42 0.11 0.28 -0.75 4.58 3.79 1spwA14 CYS 26 HB2 0.08 0.14 0.09 -0.04 2.97 3.23 1spwA14 CYS 26 HB3 -0.11 -0.37 0.02 -0.04 2.97 2.47 1spwA14 PRO 27 HA -0.26 0.18 0.43 -0.51 4.44 4.29 1spwA14 PRO 27 HB2 -0.28 0.04 0.09 -0.04 2.28 2.08 1spwA14 PRO 27 HB3 -0.19 0.06 0.14 -0.04 2.02 1.99 1spwA14 PRO 27 HG2 -2.38 -0.05 0.03 -0.04 2.03 -0.42 1spwA14 PRO 27 HG3 -0.61 0.10 0.08 -0.04 2.03 1.56 1spwA14 PRO 27 HD2 -0.57 -0.07 0.21 -0.04 3.68 3.21 1spwA14 PRO 27 HD3 -0.58 0.22 0.15 -0.04 3.65 3.40 1spwA14 VAL 28 H -0.32 -0.21 -0.69 -0.55 8.24 6.48 1spwA14 VAL 28 HA -0.15 0.31 0.87 -0.75 4.13 4.42 1spwA14 VAL 28 HB -0.14 -0.29 0.16 -0.04 2.12 1.81 1spwA14 VAL 28 HG13 -0.05 0.03 -0.03 -0.04 0.97 0.88 1spwA14 VAL 28 HG23 -0.26 0.02 -0.18 -0.04 0.95 0.48 1spwA14 CYS 29 H -0.08 -0.01 0.08 -0.55 8.50 7.94 1spwA14 CYS 29 HA -0.05 0.14 0.34 -0.75 4.58 4.26 1spwA14 CYS 29 HB2 -0.02 0.09 0.05 -0.04 2.97 3.04 1spwA14 CYS 29 HB3 -0.02 0.04 0.09 -0.04 2.97 3.03 1spwA14 GLY 30 H -0.10 -0.13 -0.25 -0.55 8.43 7.39 1spwA14 GLY 30 HA2 -0.15 0.38 0.15 -0.51 4.01 3.88 1spwA14 GLY 30 HA3 -0.09 0.20 0.71 -0.51 4.01 4.33 1spwA14 ALA 31 H -0.04 -0.10 -0.18 -0.55 8.40 7.53 1spwA14 ALA 31 HA -0.03 0.11 0.32 -0.75 4.34 3.98 1spwA14 ALA 31 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 1spwA14 SER 32 H -0.03 0.06 0.17 -0.55 8.46 8.11 1spwA14 SER 32 HA -0.11 0.32 0.54 -0.75 4.49 4.49 1spwA14 SER 32 HB2 -0.06 0.01 0.09 -0.04 3.95 3.96 1spwA14 SER 32 HB3 -0.04 0.08 0.09 -0.04 3.93 4.01 1spwA14 LYS 33 H -0.13 0.29 0.12 -0.55 8.42 8.14 1spwA14 LYS 33 HA -0.75 0.06 0.50 -0.75 4.32 3.37 1spwA14 LYS 33 HB2 -0.41 0.00 0.07 -0.04 1.87 1.50 1spwA14 LYS 33 HB3 -0.18 0.08 0.03 -0.04 1.79 1.68 1spwA14 LYS 33 HG2 -0.11 -0.00 0.00 -0.04 1.46 1.31 1spwA14 LYS 33 HG3 -0.13 0.04 0.07 -0.04 1.46 1.39 1spwA14 LYS 33 HD2 0.00 0.05 0.03 -0.04 1.69 1.73 1spwA14 LYS 33 HD3 0.01 0.26 0.17 -0.04 1.68 2.08 1spwA14 LYS 33 HE2 -0.01 -0.04 -0.14 -0.04 2.99 2.75 1spwA14 LYS 33 HE3 -0.05 -0.02 -0.07 -0.04 2.99 2.81 1spwA14 ASP 34 H -0.02 0.23 -0.69 -0.55 8.40 7.39 1spwA14 ASP 34 HA 0.00 0.30 0.94 -0.75 4.63 5.12 1spwA14 ASP 34 HB2 -0.01 -0.01 -0.10 -0.04 2.71 2.56 1spwA14 ASP 34 HB3 0.02 -0.05 -0.03 -0.04 2.70 2.60 1spwA14 ALA 35 H 0.16 0.11 0.02 -0.55 8.40 8.14 1spwA14 ALA 35 HA 0.10 0.26 0.62 -0.75 4.34 4.57 1spwA14 ALA 35 HB3 0.10 -0.03 0.12 -0.04 1.41 1.56 1spwA14 PHE 36 H 0.27 0.39 -0.91 -0.55 8.34 7.54 1spwA14 PHE 36 HA 0.06 0.15 0.77 -0.75 4.62 4.85 1spwA14 PHE 36 HB2 -0.00 0.05 -0.27 -0.04 3.15 2.90 1spwA14 PHE 36 HB3 0.04 0.05 -0.28 -0.04 3.06 2.82 1spwA14 PHE 36 HD2 0.04 -0.09 -0.51 -0.04 7.28 6.68 1spwA14 PHE 36 HE2 0.16 0.01 -0.13 -0.04 7.38 7.38 1spwA14 PHE 36 HZ -0.01 -0.07 -0.09 -0.04 7.32 7.11 1spwA14 GLU 37 H 0.06 0.42 0.02 -0.55 8.60 8.55 1spwA14 GLU 37 HA 0.17 0.06 0.48 -0.75 4.29 4.25 1spwA14 GLU 37 HB2 0.07 0.00 -0.44 -0.04 2.09 1.69 1spwA14 GLU 37 HB3 0.04 0.09 -0.12 -0.04 1.99 1.95 1spwA14 GLU 37 HG2 0.05 0.03 0.06 -0.04 2.34 2.44 1spwA14 GLU 37 HG3 0.08 -0.03 0.18 -0.04 2.34 2.53 1spwA14 LYS 38 H 0.07 0.08 0.15 -0.55 8.42 8.17 1spwA14 LYS 38 HA -0.05 0.27 0.53 -0.75 4.32 4.32 1spwA14 LYS 38 HB2 -0.04 -0.02 0.20 -0.04 1.87 1.97 1spwA14 LYS 38 HB3 -0.01 -0.01 0.13 -0.04 1.79 1.85 1spwA14 LYS 38 HG2 -0.04 0.02 -0.04 -0.04 1.46 1.37 1spwA14 LYS 38 HG3 -0.07 -0.02 0.15 -0.04 1.46 1.49 1spwA14 LYS 38 HD2 -0.09 0.02 0.09 -0.04 1.69 1.67 1spwA14 LYS 38 HD3 -0.14 -0.04 0.15 -0.04 1.68 1.61 1spwA14 LYS 38 HE2 -0.03 0.02 0.02 -0.04 2.99 2.96 1spwA14 LYS 38 HE3 -0.04 -0.00 0.03 -0.04 2.99 2.93 1spwA14 GLN 39 H -0.04 0.09 0.11 -0.55 8.47 8.09 1spwA14 GLN 39 HA -0.02 0.13 0.34 -0.75 4.36 4.06 1spwA14 GLN 39 HB2 -0.03 0.10 -0.12 -0.04 2.15 2.06 1spwA14 GLN 39 HB3 -0.02 -0.02 0.06 -0.04 2.02 2.00 1spwA14 GLN 39 HG2 -0.01 -0.05 0.15 -0.04 2.40 2.45 1spwA14 GLN 39 HG3 -0.01 0.13 -0.13 -0.04 2.39 2.34 1spwA14 GLN 39 HE21 -0.03 0.09 -0.08 -0.04 6.97 6.91 1spwA14 GLN 39 HE22 -0.02 -0.05 -0.02 -0.04 7.69 7.56