============================================================================= 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 5.686 3.830 6.231 -99.200 -91.000 TYR 11 0.840 5.708 15.039 5.970 -99.200 -91.000 TYR 13 0.840 9.313 8.811 4.777 -99.200 -91.000 PHE 17 1.000 13.538 5.026 5.341 -99.200 -91.000 TRP 24 1.040 11.357 10.727 10.254 -99.200 -91.000 TRP6 24 1.020 9.529 10.691 8.781 -99.200 -91.000 PHE 36 1.000 4.165 9.843 10.367 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1spwA11 MET 1 HA -0.02 -0.05 0.15 -0.75 4.52 3.84 1spwA11 MET 1 HB2 -0.01 0.01 -0.04 -0.04 2.15 2.06 1spwA11 MET 1 HB3 -0.01 0.01 -0.05 -0.04 2.03 1.93 1spwA11 MET 1 HG2 -0.01 -0.02 0.03 -0.04 2.63 2.60 1spwA11 MET 1 HG3 -0.01 -0.00 0.04 -0.04 2.56 2.54 1spwA11 MET 1 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.05 1spwA11 ASP 2 H -0.02 0.09 0.05 -0.55 8.40 7.98 1spwA11 ASP 2 HA -0.08 0.03 0.42 -0.75 4.63 4.25 1spwA11 ASP 2 HB2 0.00 -0.00 0.20 -0.04 2.71 2.87 1spwA11 ASP 2 HB3 0.04 -0.01 0.11 -0.04 2.70 2.80 1spwA11 ILE 3 H -0.15 0.26 0.40 -0.55 8.25 8.21 1spwA11 ILE 3 HA 0.09 0.16 0.78 -0.75 4.18 4.45 1spwA11 ILE 3 HB -0.02 0.15 -0.00 -0.04 1.89 1.98 1spwA11 ILE 3 HG12 0.02 0.03 0.03 -0.04 1.49 1.53 1spwA11 ILE 3 HG13 0.02 0.27 -0.15 -0.04 1.21 1.30 1spwA11 ILE 3 HG23 0.05 -0.05 -0.09 -0.04 0.93 0.81 1spwA11 ILE 3 HD13 -0.01 -0.02 -0.20 -0.04 0.88 0.62 1spwA11 TYR 4 H 0.36 0.24 0.04 -0.55 8.29 8.37 1spwA11 TYR 4 HA 0.20 0.36 0.95 -0.75 4.56 5.31 1spwA11 TYR 4 HB2 0.37 -0.06 0.09 -0.04 3.06 3.41 1spwA11 TYR 4 HB3 0.41 -0.04 -0.03 -0.04 2.98 3.28 1spwA11 TYR 4 HD2 0.27 -0.01 -0.26 -0.04 7.15 7.11 1spwA11 TYR 4 HE2 0.13 0.02 -0.16 -0.04 6.85 6.80 1spwA11 VAL 5 H 0.11 0.26 0.00 -0.55 8.24 8.06 1spwA11 VAL 5 HA 0.11 0.19 0.83 -0.75 4.13 4.51 1spwA11 VAL 5 HB 0.03 -0.04 0.17 -0.04 2.12 2.24 1spwA11 VAL 5 HG13 0.01 0.06 -0.04 -0.04 0.97 0.96 1spwA11 VAL 5 HG23 0.04 -0.04 0.03 -0.04 0.95 0.94 1spwA11 CYS 6 H -0.02 0.24 0.05 -0.55 8.50 8.23 1spwA11 CYS 6 HA -1.07 0.03 0.25 -0.75 4.58 3.03 1spwA11 CYS 6 HB2 -0.49 0.14 0.12 -0.04 2.97 2.70 1spwA11 CYS 6 HB3 -0.15 -0.31 0.16 -0.04 2.97 2.63 1spwA11 THR 7 H -0.32 0.08 0.02 -0.55 8.28 7.50 1spwA11 THR 7 HA -0.08 0.29 0.82 -0.75 4.39 4.67 1spwA11 THR 7 HB -0.04 0.01 0.18 -0.04 4.32 4.43 1spwA11 THR 7 HG23 -0.04 0.03 -0.03 -0.04 1.22 1.14 1spwA11 VAL 8 H -0.16 -0.25 -0.13 -0.55 8.24 7.15 1spwA11 VAL 8 HA -0.05 0.35 0.96 -0.75 4.13 4.64 1spwA11 VAL 8 HB -0.11 -0.20 0.15 -0.04 2.12 1.92 1spwA11 VAL 8 HG13 -0.05 0.02 -0.07 -0.04 0.97 0.84 1spwA11 VAL 8 HG23 -0.05 0.02 -0.04 -0.04 0.95 0.83 1spwA11 CYS 9 H -0.08 -0.21 0.14 -0.55 8.50 7.81 1spwA11 CYS 9 HA -0.02 0.36 0.90 -0.75 4.58 5.06 1spwA11 CYS 9 HB2 -0.00 0.12 0.06 -0.04 2.97 3.11 1spwA11 CYS 9 HB3 -0.03 0.10 0.05 -0.04 2.97 3.05 1spwA11 GLY 10 H -0.05 -0.29 -0.11 -0.55 8.43 7.44 1spwA11 GLY 10 HA2 -0.02 0.43 0.23 -0.51 4.01 4.14 1spwA11 GLY 10 HA3 0.01 0.19 0.58 -0.51 4.01 4.28 1spwA11 TYR 11 H 0.11 -0.27 -0.09 -0.55 8.29 7.48 1spwA11 TYR 11 HA 0.05 0.12 0.28 -0.75 4.56 4.26 1spwA11 TYR 11 HB2 0.01 -0.10 0.12 -0.04 3.06 3.06 1spwA11 TYR 11 HB3 0.06 -0.13 0.07 -0.04 2.98 2.94 1spwA11 TYR 11 HD2 0.19 -0.02 0.02 -0.04 7.15 7.30 1spwA11 TYR 11 HE2 0.24 0.03 0.00 -0.04 6.85 7.08 1spwA11 GLU 12 H -0.51 0.17 0.18 -0.55 8.60 7.90 1spwA11 GLU 12 HA -0.03 0.17 1.04 -0.75 4.29 4.71 1spwA11 GLU 12 HB2 -0.05 -0.05 0.10 -0.04 2.09 2.05 1spwA11 GLU 12 HB3 -0.05 0.05 -0.05 -0.04 1.99 1.90 1spwA11 GLU 12 HG2 0.01 0.01 0.07 -0.04 2.34 2.39 1spwA11 GLU 12 HG3 0.01 0.11 -0.09 -0.04 2.34 2.33 1spwA11 TYR 13 H 0.16 0.17 0.03 -0.55 8.29 8.10 1spwA11 TYR 13 HA -0.03 0.17 0.87 -0.75 4.56 4.81 1spwA11 TYR 13 HB2 0.34 0.04 0.01 -0.04 3.06 3.41 1spwA11 TYR 13 HB3 0.28 -0.13 0.08 -0.04 2.98 3.16 1spwA11 TYR 13 HD2 0.29 0.02 -0.05 -0.04 7.15 7.36 1spwA11 TYR 13 HE2 -0.20 0.01 -0.06 -0.04 6.85 6.56 1spwA11 ASP 14 H -0.84 0.14 -0.01 -0.55 8.40 7.14 1spwA11 ASP 14 HA -0.12 0.28 0.94 -0.75 4.63 4.98 1spwA11 ASP 14 HB2 -0.12 -0.02 -0.14 -0.04 2.71 2.40 1spwA11 ASP 14 HB3 -0.18 -0.03 0.14 -0.04 2.70 2.59 1spwA11 PRO 15 HA 0.15 -0.10 0.33 -0.51 4.44 4.31 1spwA11 PRO 15 HB2 0.03 0.07 0.15 -0.04 2.28 2.49 1spwA11 PRO 15 HB3 0.18 -0.02 0.05 -0.04 2.02 2.18 1spwA11 PRO 15 HG2 0.18 0.33 -0.06 -0.04 2.03 2.43 1spwA11 PRO 15 HG3 0.61 -0.06 -0.09 -0.04 2.03 2.45 1spwA11 PRO 15 HD2 0.03 0.30 0.18 -0.04 3.68 4.15 1spwA11 PRO 15 HD3 0.16 -0.06 -0.28 -0.04 3.65 3.42 1spwA11 ALA 16 H 0.07 -0.08 0.23 -0.55 8.40 8.07 1spwA11 ALA 16 HA -0.14 0.07 0.44 -0.75 4.34 3.95 1spwA11 ALA 16 HB3 -0.08 0.06 0.10 -0.04 1.41 1.45 1spwA11 PHE 17 H -0.35 -0.01 0.16 -0.55 8.34 7.59 1spwA11 PHE 17 HA -0.06 0.27 0.87 -0.75 4.62 4.95 1spwA11 PHE 17 HB2 -0.09 0.04 0.03 -0.04 3.15 3.09 1spwA11 PHE 17 HB3 -0.07 0.02 0.01 -0.04 3.06 2.97 1spwA11 PHE 17 HD2 -0.06 -0.08 -0.22 -0.04 7.28 6.88 1spwA11 PHE 17 HE2 -0.01 -0.03 -0.04 -0.04 7.38 7.26 1spwA11 PHE 17 HZ -0.13 0.05 -0.04 -0.04 7.32 7.15 1spwA11 GLU 18 H 0.16 0.25 0.06 -0.55 8.60 8.52 1spwA11 GLU 18 HA -0.08 0.15 0.96 -0.75 4.29 4.56 1spwA11 GLU 18 HB2 -0.02 0.03 -0.11 -0.04 2.09 1.95 1spwA11 GLU 18 HB3 0.02 0.03 0.10 -0.04 1.99 2.09 1spwA11 GLU 18 HG2 -0.00 0.01 -0.09 -0.04 2.34 2.21 1spwA11 GLU 18 HG3 -0.03 -0.04 0.05 -0.04 2.34 2.27 1spwA11 ASP 19 H 0.01 0.13 0.05 -0.55 8.40 8.04 1spwA11 ASP 19 HA 0.07 0.00 0.37 -0.75 4.63 4.31 1spwA11 ASP 19 HB2 0.02 -0.03 -0.31 -0.04 2.71 2.35 1spwA11 ASP 19 HB3 0.03 0.05 0.15 -0.04 2.70 2.89 1spwA11 LEU 20 H 0.23 0.05 0.01 -0.55 8.37 8.11 1spwA11 LEU 20 HA -0.07 0.21 0.70 -0.75 4.35 4.43 1spwA11 LEU 20 HB2 -0.76 -0.07 -0.05 -0.04 1.64 0.72 1spwA11 LEU 20 HB3 -0.22 -0.05 0.05 -0.04 1.64 1.38 1spwA11 LEU 20 HG -0.31 0.23 -0.11 -0.04 1.64 1.42 1spwA11 LEU 20 HD13 -1.03 -0.03 -0.01 -0.04 0.93 -0.18 1spwA11 LEU 20 HD23 -0.57 -0.04 -0.04 -0.04 0.89 0.19 1spwA11 PRO 21 HA -0.02 0.10 0.32 -0.51 4.44 4.33 1spwA11 PRO 21 HB2 0.00 0.00 -0.06 -0.04 2.28 2.18 1spwA11 PRO 21 HB3 -0.00 0.08 0.09 -0.04 2.02 2.14 1spwA11 PRO 21 HG2 -0.01 -0.08 -0.10 -0.04 2.03 1.80 1spwA11 PRO 21 HG3 0.02 0.09 0.02 -0.04 2.03 2.12 1spwA11 PRO 21 HD2 -0.19 0.03 0.22 -0.04 3.68 3.70 1spwA11 PRO 21 HD3 -0.04 0.25 0.20 -0.04 3.65 4.02 1spwA11 ASP 22 H -0.01 0.17 0.03 -0.55 8.40 8.05 1spwA11 ASP 22 HA -0.03 0.22 0.84 -0.75 4.63 4.91 1spwA11 ASP 22 HB2 -0.01 0.01 0.22 -0.04 2.71 2.90 1spwA11 ASP 22 HB3 -0.01 0.05 0.07 -0.04 2.70 2.77 1spwA11 ASP 23 H 0.00 0.20 -0.56 -0.55 8.40 7.50 1spwA11 ASP 23 HA -0.00 0.04 0.31 -0.75 4.63 4.22 1spwA11 ASP 23 HB2 0.00 -0.09 -0.31 -0.04 2.71 2.27 1spwA11 ASP 23 HB3 -0.00 -0.01 0.13 -0.04 2.70 2.78 1spwA11 TRP 24 H 0.07 0.13 0.10 -0.55 7.97 7.73 1spwA11 TRP 24 HA -0.16 0.20 0.76 -0.75 4.62 4.67 1spwA11 TRP 24 HB2 -0.31 0.03 0.01 -0.04 3.23 2.92 1spwA11 TRP 24 HB3 -0.41 -0.04 0.02 -0.04 3.23 2.76 1spwA11 TRP 24 HD1 -0.16 0.03 0.04 -0.04 7.22 7.09 1spwA11 TRP 24 HE1 -0.08 0.03 -0.00 -0.04 10.20 10.11 1spwA11 TRP 24 HE3 -0.86 -0.04 -0.16 -0.04 7.59 6.50 1spwA11 TRP 24 HZ2 0.15 0.03 -0.03 -0.04 7.44 7.55 1spwA11 TRP 24 HZ3 -0.87 -0.00 -0.11 -0.04 7.13 6.10 1spwA11 TRP 24 HH2 0.09 -0.01 -0.07 -0.04 7.19 7.16 1spwA11 ALA 25 H -0.64 0.26 0.13 -0.55 8.40 7.60 1spwA11 ALA 25 HA -0.32 0.16 0.96 -0.75 4.34 4.39 1spwA11 ALA 25 HB3 -0.19 0.10 -0.11 -0.04 1.41 1.17 1spwA11 CYS 26 H -0.20 0.49 0.02 -0.55 8.50 8.26 1spwA11 CYS 26 HA -0.56 0.13 0.35 -0.75 4.58 3.74 1spwA11 CYS 26 HB2 0.25 0.09 0.09 -0.04 2.97 3.36 1spwA11 CYS 26 HB3 -0.09 -0.37 0.10 -0.04 2.97 2.57 1spwA11 PRO 27 HA -0.23 0.17 0.40 -0.51 4.44 4.27 1spwA11 PRO 27 HB2 -0.20 0.04 0.09 -0.04 2.28 2.17 1spwA11 PRO 27 HB3 -0.15 0.06 0.14 -0.04 2.02 2.03 1spwA11 PRO 27 HG2 -1.22 -0.03 -0.01 -0.04 2.03 0.74 1spwA11 PRO 27 HG3 -0.23 0.08 0.06 -0.04 2.03 1.90 1spwA11 PRO 27 HD2 -0.67 -0.06 0.21 -0.04 3.68 3.12 1spwA11 PRO 27 HD3 -0.57 0.25 0.20 -0.04 3.65 3.49 1spwA11 VAL 28 H -0.33 -0.21 -0.73 -0.55 8.24 6.42 1spwA11 VAL 28 HA -0.16 0.32 0.85 -0.75 4.13 4.39 1spwA11 VAL 28 HB -0.18 -0.30 0.16 -0.04 2.12 1.76 1spwA11 VAL 28 HG13 -0.07 0.03 -0.04 -0.04 0.97 0.85 1spwA11 VAL 28 HG23 -0.36 0.04 -0.11 -0.04 0.95 0.48 1spwA11 CYS 29 H -0.11 -0.03 0.09 -0.55 8.50 7.90 1spwA11 CYS 29 HA -0.06 0.16 0.36 -0.75 4.58 4.28 1spwA11 CYS 29 HB2 -0.05 0.10 0.05 -0.04 2.97 3.02 1spwA11 CYS 29 HB3 -0.06 0.04 0.09 -0.04 2.97 3.00 1spwA11 GLY 30 H -0.11 -0.13 -0.18 -0.55 8.43 7.47 1spwA11 GLY 30 HA2 -0.14 0.36 0.22 -0.51 4.01 3.94 1spwA11 GLY 30 HA3 -0.09 0.21 0.73 -0.51 4.01 4.36 1spwA11 ALA 31 H -0.05 -0.11 -0.14 -0.55 8.40 7.56 1spwA11 ALA 31 HA -0.02 0.13 0.35 -0.75 4.34 4.04 1spwA11 ALA 31 HB3 0.01 -0.01 0.12 -0.04 1.41 1.49 1spwA11 SER 32 H 0.01 0.07 0.20 -0.55 8.46 8.19 1spwA11 SER 32 HA -0.07 0.32 0.74 -0.75 4.49 4.73 1spwA11 SER 32 HB2 -0.01 0.02 0.10 -0.04 3.95 4.02 1spwA11 SER 32 HB3 -0.02 0.08 0.08 -0.04 3.93 4.02 1spwA11 LYS 33 H -0.04 0.32 0.16 -0.55 8.42 8.31 1spwA11 LYS 33 HA -0.00 -0.01 0.48 -0.75 4.32 4.04 1spwA11 LYS 33 HB2 -0.13 0.04 0.10 -0.04 1.87 1.84 1spwA11 LYS 33 HB3 -0.04 -0.01 0.20 -0.04 1.79 1.89 1spwA11 LYS 33 HG2 -0.02 0.08 0.08 -0.04 1.46 1.55 1spwA11 LYS 33 HG3 -0.23 -0.05 -0.04 -0.04 1.46 1.11 1spwA11 LYS 33 HD2 -0.15 -0.02 0.02 -0.04 1.69 1.51 1spwA11 LYS 33 HD3 -0.24 0.04 -0.03 -0.04 1.68 1.40 1spwA11 LYS 33 HE2 -0.35 -0.02 -0.09 -0.04 2.99 2.49 1spwA11 LYS 33 HE3 -0.11 -0.05 -0.04 -0.04 2.99 2.75 1spwA11 ASP 34 H 0.18 0.45 -0.30 -0.55 8.40 8.18 1spwA11 ASP 34 HA 0.09 0.31 0.95 -0.75 4.63 5.22 1spwA11 ASP 34 HB2 0.05 -0.02 -0.11 -0.04 2.71 2.58 1spwA11 ASP 34 HB3 0.06 -0.10 0.05 -0.04 2.70 2.67 1spwA11 ALA 35 H 0.14 0.07 0.16 -0.55 8.40 8.22 1spwA11 ALA 35 HA 0.04 0.18 0.43 -0.75 4.34 4.24 1spwA11 ALA 35 HB3 -0.02 -0.03 0.06 -0.04 1.41 1.38 1spwA11 PHE 36 H 0.43 -0.06 -0.32 -0.55 8.34 7.83 1spwA11 PHE 36 HA 0.11 -0.03 0.25 -0.75 4.62 4.20 1spwA11 PHE 36 HB2 0.10 -0.02 -0.16 -0.04 3.15 3.03 1spwA11 PHE 36 HB3 0.23 0.09 -0.25 -0.04 3.06 3.08 1spwA11 PHE 36 HD2 0.14 0.07 -0.12 -0.04 7.28 7.33 1spwA11 PHE 36 HE2 0.08 0.06 -0.12 -0.04 7.38 7.36 1spwA11 PHE 36 HZ -0.04 -0.08 -0.05 -0.04 7.32 7.11 1spwA11 GLU 37 H 0.16 0.23 0.10 -0.55 8.60 8.54 1spwA11 GLU 37 HA 0.16 0.22 0.90 -0.75 4.29 4.81 1spwA11 GLU 37 HB2 0.06 0.09 -0.09 -0.04 2.09 2.11 1spwA11 GLU 37 HB3 0.04 -0.00 -0.09 -0.04 1.99 1.90 1spwA11 GLU 37 HG2 0.03 0.05 -0.04 -0.04 2.34 2.34 1spwA11 GLU 37 HG3 0.07 -0.00 0.09 -0.04 2.34 2.46 1spwA11 LYS 38 H 0.05 0.17 0.09 -0.55 8.42 8.18 1spwA11 LYS 38 HA -0.33 0.18 0.75 -0.75 4.32 4.17 1spwA11 LYS 38 HB2 -0.01 -0.02 0.08 -0.04 1.87 1.87 1spwA11 LYS 38 HB3 -0.04 0.01 0.18 -0.04 1.79 1.90 1spwA11 LYS 38 HG2 -0.56 0.03 0.02 -0.04 1.46 0.91 1spwA11 LYS 38 HG3 -0.13 -0.03 -0.01 -0.04 1.46 1.25 1spwA11 LYS 38 HD2 -0.09 0.05 -0.33 -0.04 1.69 1.28 1spwA11 LYS 38 HD3 -0.14 -0.02 -0.09 -0.04 1.68 1.39 1spwA11 LYS 38 HE2 -0.03 0.02 -0.06 -0.04 2.99 2.87 1spwA11 LYS 38 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.86 1spwA11 GLN 39 H -0.12 0.43 0.28 -0.55 8.47 8.51 1spwA11 GLN 39 HA -0.04 0.19 0.62 -0.75 4.36 4.37 1spwA11 GLN 39 HB2 -0.01 -0.02 -0.25 -0.04 2.15 1.83 1spwA11 GLN 39 HB3 -0.01 0.00 0.05 -0.04 2.02 2.02 1spwA11 GLN 39 HG2 -0.01 -0.03 -0.01 -0.04 2.40 2.31 1spwA11 GLN 39 HG3 -0.01 0.01 0.08 -0.04 2.39 2.42 1spwA11 GLN 39 HE21 -0.01 -0.05 0.10 -0.04 6.97 6.97 1spwA11 GLN 39 HE22 -0.00 -0.07 0.05 -0.04 7.69 7.63