============================================================================= 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 4.983 3.275 5.881 -99.200 -91.000 TYR 11 0.840 5.612 15.135 6.002 -99.200 -91.000 TYR 13 0.840 8.872 8.281 4.816 -99.200 -91.000 PHE 17 1.000 12.687 10.304 2.623 -99.200 -91.000 TRP 24 1.040 11.999 10.354 10.567 -99.200 -91.000 TRP6 24 1.020 10.306 10.266 8.942 -99.200 -91.000 PHE 36 1.000 4.223 9.613 9.971 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1spwA4 MET 1 HA -0.03 -0.04 0.16 -0.75 4.52 3.85 1spwA4 MET 1 HB2 -0.01 -0.01 0.07 -0.04 2.15 2.16 1spwA4 MET 1 HB3 -0.02 -0.03 0.18 -0.04 2.03 2.12 1spwA4 MET 1 HG2 -0.02 -0.01 0.03 -0.04 2.63 2.59 1spwA4 MET 1 HG3 -0.02 0.01 0.04 -0.04 2.56 2.55 1spwA4 MET 1 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.06 1spwA4 ASP 2 H -0.05 0.35 0.17 -0.55 8.40 8.32 1spwA4 ASP 2 HA -0.12 0.05 0.52 -0.75 4.63 4.33 1spwA4 ASP 2 HB2 -0.01 0.05 -0.36 -0.04 2.71 2.35 1spwA4 ASP 2 HB3 -0.04 -0.06 -0.15 -0.04 2.70 2.41 1spwA4 ILE 3 H -0.34 0.22 0.19 -0.55 8.25 7.76 1spwA4 ILE 3 HA -0.07 0.21 0.77 -0.75 4.18 4.34 1spwA4 ILE 3 HB -0.11 -0.09 0.06 -0.04 1.89 1.71 1spwA4 ILE 3 HG12 -0.09 -0.14 -0.73 -0.04 1.49 0.48 1spwA4 ILE 3 HG13 -0.06 -0.00 -0.07 -0.04 1.21 1.03 1spwA4 ILE 3 HG23 -0.04 0.05 -0.03 -0.04 0.93 0.87 1spwA4 ILE 3 HD13 -0.07 0.05 0.18 -0.04 0.88 1.01 1spwA4 TYR 4 H 0.21 0.32 0.04 -0.55 8.29 8.31 1spwA4 TYR 4 HA 0.12 0.21 0.72 -0.75 4.56 4.86 1spwA4 TYR 4 HB2 0.40 -0.06 0.03 -0.04 3.06 3.38 1spwA4 TYR 4 HB3 0.42 -0.01 -0.15 -0.04 2.98 3.21 1spwA4 TYR 4 HD2 0.24 -0.02 -0.26 -0.04 7.15 7.07 1spwA4 TYR 4 HE2 0.07 0.02 -0.12 -0.04 6.85 6.78 1spwA4 VAL 5 H 0.03 0.41 0.05 -0.55 8.24 8.19 1spwA4 VAL 5 HA -0.09 0.10 1.01 -0.75 4.13 4.39 1spwA4 VAL 5 HB -0.05 -0.00 0.10 -0.04 2.12 2.13 1spwA4 VAL 5 HG13 -0.07 0.00 -0.06 -0.04 0.97 0.80 1spwA4 VAL 5 HG23 -0.03 -0.03 -0.04 -0.04 0.95 0.81 1spwA4 CYS 6 H -0.42 0.24 -0.05 -0.55 8.50 7.72 1spwA4 CYS 6 HA -1.12 0.08 0.25 -0.75 4.58 3.04 1spwA4 CYS 6 HB2 -0.57 0.11 0.07 -0.04 2.97 2.53 1spwA4 CYS 6 HB3 -0.16 -0.34 0.15 -0.04 2.97 2.58 1spwA4 THR 7 H -0.15 0.23 0.07 -0.55 8.28 7.88 1spwA4 THR 7 HA -0.06 0.24 0.79 -0.75 4.39 4.60 1spwA4 THR 7 HB -0.01 -0.02 0.20 -0.04 4.32 4.44 1spwA4 THR 7 HG23 -0.03 -0.01 0.06 -0.04 1.22 1.21 1spwA4 VAL 8 H -0.07 -0.25 -0.27 -0.55 8.24 7.10 1spwA4 VAL 8 HA -0.01 0.33 0.96 -0.75 4.13 4.66 1spwA4 VAL 8 HB 0.00 -0.18 0.12 -0.04 2.12 2.02 1spwA4 VAL 8 HG13 -0.00 0.02 -0.07 -0.04 0.97 0.87 1spwA4 VAL 8 HG23 0.02 0.05 -0.08 -0.04 0.95 0.90 1spwA4 CYS 9 H -0.03 -0.19 0.12 -0.55 8.50 7.86 1spwA4 CYS 9 HA -0.00 0.34 0.90 -0.75 4.58 5.06 1spwA4 CYS 9 HB2 0.00 0.11 0.08 -0.04 2.97 3.13 1spwA4 CYS 9 HB3 -0.02 0.07 0.05 -0.04 2.97 3.04 1spwA4 GLY 10 H -0.04 -0.23 -0.06 -0.55 8.43 7.56 1spwA4 GLY 10 HA2 -0.04 0.37 0.32 -0.51 4.01 4.15 1spwA4 GLY 10 HA3 -0.00 0.17 0.64 -0.51 4.01 4.32 1spwA4 TYR 11 H 0.09 -0.25 -0.09 -0.55 8.29 7.49 1spwA4 TYR 11 HA 0.01 0.11 0.30 -0.75 4.56 4.23 1spwA4 TYR 11 HB2 -0.01 -0.08 0.12 -0.04 3.06 3.05 1spwA4 TYR 11 HB3 -0.07 -0.12 0.04 -0.04 2.98 2.79 1spwA4 TYR 11 HD2 0.16 -0.02 0.01 -0.04 7.15 7.27 1spwA4 TYR 11 HE2 0.21 0.02 0.02 -0.04 6.85 7.06 1spwA4 GLU 12 H -0.78 0.17 0.22 -0.55 8.60 7.66 1spwA4 GLU 12 HA -0.12 0.18 1.08 -0.75 4.29 4.68 1spwA4 GLU 12 HB2 -0.12 -0.06 0.09 -0.04 2.09 1.96 1spwA4 GLU 12 HB3 -0.11 0.05 -0.04 -0.04 1.99 1.85 1spwA4 GLU 12 HG2 -0.05 0.01 0.04 -0.04 2.34 2.29 1spwA4 GLU 12 HG3 -0.06 0.21 -0.07 -0.04 2.34 2.38 1spwA4 TYR 13 H 0.08 0.27 0.18 -0.55 8.29 8.27 1spwA4 TYR 13 HA -0.04 0.14 0.94 -0.75 4.56 4.85 1spwA4 TYR 13 HB2 0.39 -0.04 -0.00 -0.04 3.06 3.37 1spwA4 TYR 13 HB3 0.27 -0.05 0.16 -0.04 2.98 3.32 1spwA4 TYR 13 HD2 0.40 0.01 -0.06 -0.04 7.15 7.46 1spwA4 TYR 13 HE2 -0.03 0.01 -0.06 -0.04 6.85 6.72 1spwA4 ASP 14 H -1.15 0.13 0.02 -0.55 8.40 6.85 1spwA4 ASP 14 HA -0.24 0.27 0.98 -0.75 4.63 4.88 1spwA4 ASP 14 HB2 -0.19 -0.04 -0.13 -0.04 2.71 2.31 1spwA4 ASP 14 HB3 -0.32 -0.05 0.16 -0.04 2.70 2.45 1spwA4 PRO 15 HA -0.23 -0.09 0.32 -0.51 4.44 3.92 1spwA4 PRO 15 HB2 -0.03 0.11 0.04 -0.04 2.28 2.36 1spwA4 PRO 15 HB3 0.09 0.01 -0.01 -0.04 2.02 2.07 1spwA4 PRO 15 HG2 0.06 0.08 -0.36 -0.04 2.03 1.77 1spwA4 PRO 15 HG3 0.50 -0.03 -0.13 -0.04 2.03 2.32 1spwA4 PRO 15 HD2 -0.09 0.35 0.22 -0.04 3.68 4.11 1spwA4 PRO 15 HD3 0.07 -0.05 -0.25 -0.04 3.65 3.38 1spwA4 ALA 16 H -0.21 -0.01 0.19 -0.55 8.40 7.82 1spwA4 ALA 16 HA -0.03 0.03 0.37 -0.75 4.34 3.96 1spwA4 ALA 16 HB3 -0.06 0.05 0.00 -0.04 1.41 1.36 1spwA4 PHE 17 H -0.24 0.03 0.14 -0.55 8.34 7.71 1spwA4 PHE 17 HA -0.04 0.07 0.34 -0.75 4.62 4.24 1spwA4 PHE 17 HB2 -0.05 0.01 -0.05 -0.04 3.15 3.03 1spwA4 PHE 17 HB3 -0.07 -0.12 0.11 -0.04 3.06 2.94 1spwA4 PHE 17 HD2 -0.00 0.01 -0.02 -0.04 7.28 7.22 1spwA4 PHE 17 HE2 0.21 0.02 0.01 -0.04 7.38 7.58 1spwA4 PHE 17 HZ 0.05 0.01 0.03 -0.04 7.32 7.36 1spwA4 GLU 18 H 0.07 -0.03 0.13 -0.55 8.60 8.22 1spwA4 GLU 18 HA 0.01 0.29 0.94 -0.75 4.29 4.78 1spwA4 GLU 18 HB2 0.01 0.06 -0.05 -0.04 2.09 2.08 1spwA4 GLU 18 HB3 -0.01 -0.09 0.11 -0.04 1.99 1.96 1spwA4 GLU 18 HG2 -0.01 -0.03 -0.02 -0.04 2.34 2.24 1spwA4 GLU 18 HG3 -0.01 -0.02 -0.04 -0.04 2.34 2.23 1spwA4 ASP 19 H -0.03 0.03 0.14 -0.55 8.40 8.00 1spwA4 ASP 19 HA -0.04 0.05 0.36 -0.75 4.63 4.24 1spwA4 ASP 19 HB2 -0.05 -0.06 0.22 -0.04 2.71 2.79 1spwA4 ASP 19 HB3 -0.04 0.04 0.12 -0.04 2.70 2.78 1spwA4 LEU 20 H -0.07 0.22 0.23 -0.55 8.37 8.19 1spwA4 LEU 20 HA -0.30 0.15 0.87 -0.75 4.35 4.32 1spwA4 LEU 20 HB2 -0.13 0.10 -0.20 -0.04 1.64 1.36 1spwA4 LEU 20 HB3 -0.11 -0.02 0.17 -0.04 1.64 1.63 1spwA4 LEU 20 HG -0.19 -0.03 -0.07 -0.04 1.64 1.31 1spwA4 LEU 20 HD13 -0.21 0.01 -0.07 -0.04 0.93 0.62 1spwA4 LEU 20 HD23 -0.56 -0.01 -0.10 -0.04 0.89 0.18 1spwA4 PRO 21 HA -0.02 0.14 0.49 -0.51 4.44 4.54 1spwA4 PRO 21 HB2 0.03 0.02 -0.06 -0.04 2.28 2.23 1spwA4 PRO 21 HB3 0.01 0.04 0.01 -0.04 2.02 2.04 1spwA4 PRO 21 HG2 0.11 -0.05 -0.24 -0.04 2.03 1.81 1spwA4 PRO 21 HG3 0.07 0.08 -0.08 -0.04 2.03 2.06 1spwA4 PRO 21 HD2 -0.17 0.12 0.06 -0.04 3.68 3.65 1spwA4 PRO 21 HD3 -0.08 0.09 -0.43 -0.04 3.65 3.19 1spwA4 ASP 22 H 0.00 0.17 0.04 -0.55 8.40 8.07 1spwA4 ASP 22 HA -0.01 0.20 0.70 -0.75 4.63 4.76 1spwA4 ASP 22 HB2 -0.00 0.01 0.22 -0.04 2.71 2.91 1spwA4 ASP 22 HB3 -0.01 0.05 0.09 -0.04 2.70 2.78 1spwA4 ASP 23 H 0.06 0.28 -0.65 -0.55 8.40 7.55 1spwA4 ASP 23 HA 0.02 0.06 0.31 -0.75 4.63 4.27 1spwA4 ASP 23 HB2 0.02 0.00 0.14 -0.04 2.71 2.83 1spwA4 ASP 23 HB3 0.02 0.18 0.14 -0.04 2.70 3.00 1spwA4 TRP 24 H 0.14 0.14 0.09 -0.55 7.97 7.80 1spwA4 TRP 24 HA -0.07 0.20 0.80 -0.75 4.62 4.79 1spwA4 TRP 24 HB2 -0.11 0.06 0.05 -0.04 3.23 3.18 1spwA4 TRP 24 HB3 -0.23 -0.05 0.04 -0.04 3.23 2.95 1spwA4 TRP 24 HD1 -0.02 0.01 0.04 -0.04 7.22 7.20 1spwA4 TRP 24 HE1 0.06 -0.00 0.03 -0.04 10.20 10.24 1spwA4 TRP 24 HE3 -0.53 -0.04 -0.13 -0.04 7.59 6.85 1spwA4 TRP 24 HZ2 0.36 0.00 0.00 -0.04 7.44 7.77 1spwA4 TRP 24 HZ3 -0.79 -0.02 -0.11 -0.04 7.13 6.16 1spwA4 TRP 24 HH2 0.33 -0.02 -0.04 -0.04 7.19 7.41 1spwA4 ALA 25 H -0.52 0.26 0.13 -0.55 8.40 7.72 1spwA4 ALA 25 HA -0.30 0.09 0.88 -0.75 4.34 4.25 1spwA4 ALA 25 HB3 -0.16 -0.01 -0.14 -0.04 1.41 1.06 1spwA4 CYS 26 H -0.22 0.69 -0.05 -0.55 8.50 8.37 1spwA4 CYS 26 HA -0.37 0.10 0.30 -0.75 4.58 3.86 1spwA4 CYS 26 HB2 0.29 0.14 0.05 -0.04 2.97 3.41 1spwA4 CYS 26 HB3 -0.03 -0.36 0.16 -0.04 2.97 2.70 1spwA4 PRO 27 HA -0.22 0.12 0.33 -0.51 4.44 4.16 1spwA4 PRO 27 HB2 -0.21 -0.03 -0.00 -0.04 2.28 2.00 1spwA4 PRO 27 HB3 -0.09 0.04 0.13 -0.04 2.02 2.07 1spwA4 PRO 27 HG2 0.08 0.00 0.08 -0.04 2.03 2.15 1spwA4 PRO 27 HG3 -0.24 0.10 0.15 -0.04 2.03 1.99 1spwA4 PRO 27 HD2 -0.32 -0.02 0.18 -0.04 3.68 3.48 1spwA4 PRO 27 HD3 -1.02 0.26 0.17 -0.04 3.65 3.01 1spwA4 VAL 28 H -0.39 -0.19 -0.85 -0.55 8.24 6.26 1spwA4 VAL 28 HA -0.19 0.21 0.60 -0.75 4.13 3.99 1spwA4 VAL 28 HB -0.29 -0.25 0.15 -0.04 2.12 1.69 1spwA4 VAL 28 HG13 -0.10 0.01 -0.03 -0.04 0.97 0.82 1spwA4 VAL 28 HG23 -0.70 0.03 -0.03 -0.04 0.95 0.21 1spwA4 CYS 29 H -0.11 -0.07 0.09 -0.55 8.50 7.86 1spwA4 CYS 29 HA -0.06 0.14 0.40 -0.75 4.58 4.32 1spwA4 CYS 29 HB2 -0.03 0.07 0.04 -0.04 2.97 3.02 1spwA4 CYS 29 HB3 -0.03 0.03 0.10 -0.04 2.97 3.03 1spwA4 GLY 30 H -0.10 -0.03 -0.05 -0.55 8.43 7.70 1spwA4 GLY 30 HA2 -0.14 0.18 0.02 -0.51 4.01 3.55 1spwA4 GLY 30 HA3 -0.08 0.18 0.70 -0.51 4.01 4.31 1spwA4 ALA 31 H -0.03 -0.05 -0.14 -0.55 8.40 7.62 1spwA4 ALA 31 HA -0.02 0.10 0.31 -0.75 4.34 3.98 1spwA4 ALA 31 HB3 0.04 0.01 0.09 -0.04 1.41 1.50 1spwA4 SER 32 H -0.00 0.08 0.18 -0.55 8.46 8.17 1spwA4 SER 32 HA -0.09 0.31 0.55 -0.75 4.49 4.51 1spwA4 SER 32 HB2 -0.03 0.02 0.19 -0.04 3.95 4.09 1spwA4 SER 32 HB3 -0.02 0.11 0.14 -0.04 3.93 4.12 1spwA4 LYS 33 H -0.10 0.35 0.22 -0.55 8.42 8.33 1spwA4 LYS 33 HA -0.67 0.08 0.60 -0.75 4.32 3.57 1spwA4 LYS 33 HB2 -0.48 -0.00 0.07 -0.04 1.87 1.42 1spwA4 LYS 33 HB3 -0.17 0.15 0.02 -0.04 1.79 1.75 1spwA4 LYS 33 HG2 -0.13 0.04 -0.06 -0.04 1.46 1.27 1spwA4 LYS 33 HG3 -0.08 0.02 0.01 -0.04 1.46 1.38 1spwA4 LYS 33 HD2 -0.03 0.06 0.10 -0.04 1.69 1.78 1spwA4 LYS 33 HD3 -0.05 -0.09 -0.16 -0.04 1.68 1.34 1spwA4 LYS 33 HE2 -0.04 0.04 -0.05 -0.04 2.99 2.90 1spwA4 LYS 33 HE3 -0.02 -0.00 -0.06 -0.04 2.99 2.87 1spwA4 ASP 34 H 0.02 -0.01 -0.57 -0.55 8.40 7.28 1spwA4 ASP 34 HA 0.04 0.24 0.60 -0.75 4.63 4.76 1spwA4 ASP 34 HB2 0.03 0.08 0.06 -0.04 2.71 2.84 1spwA4 ASP 34 HB3 0.02 -0.02 0.04 -0.04 2.70 2.69 1spwA4 ALA 35 H 0.19 0.12 -0.23 -0.55 8.40 7.94 1spwA4 ALA 35 HA 0.10 0.21 0.50 -0.75 4.34 4.39 1spwA4 ALA 35 HB3 0.11 -0.01 0.03 -0.04 1.41 1.50 1spwA4 PHE 36 H 0.45 0.05 -0.78 -0.55 8.34 7.51 1spwA4 PHE 36 HA 0.09 0.11 0.43 -0.75 4.62 4.50 1spwA4 PHE 36 HB2 0.04 0.29 -0.03 -0.04 3.15 3.41 1spwA4 PHE 36 HB3 0.16 0.00 -0.23 -0.04 3.06 2.95 1spwA4 PHE 36 HD2 0.09 -0.05 -0.22 -0.04 7.28 7.05 1spwA4 PHE 36 HE2 0.09 0.03 -0.13 -0.04 7.38 7.33 1spwA4 PHE 36 HZ 0.05 -0.09 -0.08 -0.04 7.32 7.17 1spwA4 GLU 37 H 0.12 0.39 0.15 -0.55 8.60 8.71 1spwA4 GLU 37 HA 0.22 0.09 0.62 -0.75 4.29 4.46 1spwA4 GLU 37 HB2 0.09 0.04 -0.36 -0.04 2.09 1.81 1spwA4 GLU 37 HB3 0.05 0.09 -0.05 -0.04 1.99 2.03 1spwA4 GLU 37 HG2 0.05 -0.01 0.07 -0.04 2.34 2.41 1spwA4 GLU 37 HG3 0.10 -0.02 0.17 -0.04 2.34 2.55 1spwA4 LYS 38 H 0.06 0.09 0.16 -0.55 8.42 8.16 1spwA4 LYS 38 HA -0.16 0.26 0.51 -0.75 4.32 4.18 1spwA4 LYS 38 HB2 -0.08 0.01 0.19 -0.04 1.87 1.95 1spwA4 LYS 38 HB3 -0.02 -0.01 0.13 -0.04 1.79 1.84 1spwA4 LYS 38 HG2 -0.06 -0.02 -0.15 -0.04 1.46 1.18 1spwA4 LYS 38 HG3 -0.13 -0.02 0.14 -0.04 1.46 1.41 1spwA4 LYS 38 HD2 -0.06 0.02 0.05 -0.04 1.69 1.66 1spwA4 LYS 38 HD3 -0.03 -0.00 0.01 -0.04 1.68 1.61 1spwA4 LYS 38 HE2 -0.03 0.00 -0.00 -0.04 2.99 2.92 1spwA4 LYS 38 HE3 -0.05 -0.04 -0.02 -0.04 2.99 2.85 1spwA4 GLN 39 H -0.09 0.16 0.12 -0.55 8.47 8.12 1spwA4 GLN 39 HA -0.03 0.17 0.44 -0.75 4.36 4.18 1spwA4 GLN 39 HB2 -0.03 0.18 -0.22 -0.04 2.15 2.05 1spwA4 GLN 39 HB3 -0.03 -0.05 0.05 -0.04 2.02 1.94 1spwA4 GLN 39 HG2 -0.03 -0.03 0.03 -0.04 2.40 2.34 1spwA4 GLN 39 HG3 -0.02 -0.03 0.10 -0.04 2.39 2.40 1spwA4 GLN 39 HE21 -0.02 -0.05 0.02 -0.04 6.97 6.88 1spwA4 GLN 39 HE22 -0.01 -0.02 0.00 -0.04 7.69 7.62