============================================================================= 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 5.170 3.097 6.186 -99.200 -91.000 TYR 11 0.840 5.788 14.878 5.870 -99.200 -91.000 TYR 13 0.840 9.244 7.674 5.301 -99.200 -91.000 PHE 17 1.000 14.666 11.302 4.746 -99.200 -91.000 TRP 24 1.040 11.963 10.610 10.394 -99.200 -91.000 TRP6 24 1.020 10.227 10.730 8.816 -99.200 -91.000 PHE 36 1.000 4.327 9.497 9.970 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1spwA2 MET 1 HA -0.03 -0.12 0.19 -0.75 4.52 3.81 1spwA2 MET 1 HB2 -0.02 -0.01 0.08 -0.04 2.15 2.16 1spwA2 MET 1 HB3 -0.02 0.03 0.06 -0.04 2.03 2.05 1spwA2 MET 1 HG2 -0.02 -0.03 0.02 -0.04 2.63 2.56 1spwA2 MET 1 HG3 -0.02 -0.01 0.03 -0.04 2.56 2.52 1spwA2 MET 1 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.03 1spwA2 ASP 2 H -0.05 0.04 0.05 -0.55 8.40 7.90 1spwA2 ASP 2 HA -0.11 -0.07 0.40 -0.75 4.63 4.09 1spwA2 ASP 2 HB2 0.00 0.23 0.07 -0.04 2.71 2.97 1spwA2 ASP 2 HB3 0.03 -0.06 0.03 -0.04 2.70 2.66 1spwA2 ILE 3 H -0.21 0.15 0.13 -0.55 8.25 7.76 1spwA2 ILE 3 HA 0.01 0.24 0.75 -0.75 4.18 4.42 1spwA2 ILE 3 HB -0.07 -0.05 -0.02 -0.04 1.89 1.71 1spwA2 ILE 3 HG12 -0.05 0.10 -1.09 -0.04 1.49 0.41 1spwA2 ILE 3 HG13 -0.04 -0.02 -0.18 -0.04 1.21 0.93 1spwA2 ILE 3 HG23 -0.01 0.01 -0.11 -0.04 0.93 0.78 1spwA2 ILE 3 HD13 -0.03 -0.00 0.10 -0.04 0.88 0.90 1spwA2 TYR 4 H 0.30 0.30 -0.05 -0.55 8.29 8.29 1spwA2 TYR 4 HA 0.13 0.21 0.66 -0.75 4.56 4.80 1spwA2 TYR 4 HB2 0.56 -0.05 0.03 -0.04 3.06 3.56 1spwA2 TYR 4 HB3 0.49 -0.03 -0.11 -0.04 2.98 3.29 1spwA2 TYR 4 HD2 0.30 0.01 -0.28 -0.04 7.15 7.14 1spwA2 TYR 4 HE2 0.12 0.03 -0.11 -0.04 6.85 6.85 1spwA2 VAL 5 H -0.00 0.26 -0.13 -0.55 8.24 7.81 1spwA2 VAL 5 HA -0.13 0.12 0.80 -0.75 4.13 4.18 1spwA2 VAL 5 HB -0.05 -0.04 0.11 -0.04 2.12 2.10 1spwA2 VAL 5 HG13 -0.06 -0.02 -0.10 -0.04 0.97 0.75 1spwA2 VAL 5 HG23 -0.04 -0.05 -0.03 -0.04 0.95 0.79 1spwA2 CYS 6 H -0.49 0.17 0.00 -0.55 8.50 7.64 1spwA2 CYS 6 HA -0.88 0.05 0.21 -0.75 4.58 3.20 1spwA2 CYS 6 HB2 -0.72 0.12 0.10 -0.04 2.97 2.42 1spwA2 CYS 6 HB3 -0.13 -0.34 0.16 -0.04 2.97 2.63 1spwA2 THR 7 H -0.04 0.13 0.01 -0.55 8.28 7.83 1spwA2 THR 7 HA -0.03 0.27 0.81 -0.75 4.39 4.69 1spwA2 THR 7 HB 0.01 -0.01 0.19 -0.04 4.32 4.47 1spwA2 THR 7 HG23 0.00 0.03 -0.01 -0.04 1.22 1.20 1spwA2 VAL 8 H -0.01 -0.25 -0.19 -0.55 8.24 7.23 1spwA2 VAL 8 HA 0.01 0.34 0.94 -0.75 4.13 4.67 1spwA2 VAL 8 HB 0.04 -0.20 0.11 -0.04 2.12 2.04 1spwA2 VAL 8 HG13 0.01 0.03 -0.12 -0.04 0.97 0.85 1spwA2 VAL 8 HG23 0.04 0.03 -0.07 -0.04 0.95 0.91 1spwA2 CYS 9 H 0.01 -0.22 0.10 -0.55 8.50 7.85 1spwA2 CYS 9 HA 0.01 0.35 0.88 -0.75 4.58 5.06 1spwA2 CYS 9 HB2 0.02 0.11 0.03 -0.04 2.97 3.10 1spwA2 CYS 9 HB3 0.00 0.08 0.02 -0.04 2.97 3.04 1spwA2 GLY 10 H -0.01 -0.28 -0.08 -0.55 8.43 7.51 1spwA2 GLY 10 HA2 -0.03 0.42 0.25 -0.51 4.01 4.15 1spwA2 GLY 10 HA3 0.01 0.19 0.61 -0.51 4.01 4.31 1spwA2 TYR 11 H 0.09 -0.28 -0.03 -0.55 8.29 7.53 1spwA2 TYR 11 HA 0.01 0.15 0.30 -0.75 4.56 4.27 1spwA2 TYR 11 HB2 0.01 -0.07 0.10 -0.04 3.06 3.06 1spwA2 TYR 11 HB3 -0.05 -0.13 0.05 -0.04 2.98 2.81 1spwA2 TYR 11 HD2 0.19 -0.01 -0.01 -0.04 7.15 7.28 1spwA2 TYR 11 HE2 0.31 0.02 0.00 -0.04 6.85 7.15 1spwA2 GLU 12 H -1.04 0.20 0.16 -0.55 8.60 7.38 1spwA2 GLU 12 HA -0.14 0.13 0.96 -0.75 4.29 4.49 1spwA2 GLU 12 HB2 -0.15 -0.04 0.07 -0.04 2.09 1.93 1spwA2 GLU 12 HB3 -0.13 0.07 -0.04 -0.04 1.99 1.85 1spwA2 GLU 12 HG2 -0.06 -0.03 0.02 -0.04 2.34 2.23 1spwA2 GLU 12 HG3 -0.07 0.15 -0.11 -0.04 2.34 2.27 1spwA2 TYR 13 H 0.14 0.19 -0.01 -0.55 8.29 8.05 1spwA2 TYR 13 HA 0.14 0.16 0.82 -0.75 4.56 4.93 1spwA2 TYR 13 HB2 0.67 -0.05 -0.01 -0.04 3.06 3.63 1spwA2 TYR 13 HB3 0.41 0.03 0.09 -0.04 2.98 3.47 1spwA2 TYR 13 HD2 0.41 0.01 -0.08 -0.04 7.15 7.44 1spwA2 TYR 13 HE2 -0.26 -0.02 -0.08 -0.04 6.85 6.44 1spwA2 ASP 14 H -1.17 0.12 -0.01 -0.55 8.40 6.80 1spwA2 ASP 14 HA -0.22 0.29 0.95 -0.75 4.63 4.89 1spwA2 ASP 14 HB2 -0.19 -0.06 -0.13 -0.04 2.71 2.29 1spwA2 ASP 14 HB3 -0.30 -0.01 0.10 -0.04 2.70 2.46 1spwA2 PRO 15 HA 0.16 -0.12 0.28 -0.51 4.44 4.25 1spwA2 PRO 15 HB2 0.04 0.10 0.03 -0.04 2.28 2.41 1spwA2 PRO 15 HB3 0.19 -0.04 0.01 -0.04 2.02 2.14 1spwA2 PRO 15 HG2 0.11 0.35 -0.04 -0.04 2.03 2.40 1spwA2 PRO 15 HG3 0.57 -0.11 -0.15 -0.04 2.03 2.29 1spwA2 PRO 15 HD2 -0.04 0.36 0.25 -0.04 3.68 4.20 1spwA2 PRO 15 HD3 0.13 -0.09 -0.17 -0.04 3.65 3.48 1spwA2 ALA 16 H 0.07 -0.03 0.13 -0.55 8.40 8.02 1spwA2 ALA 16 HA 0.02 -0.07 0.33 -0.75 4.34 3.87 1spwA2 ALA 16 HB3 -0.03 0.02 0.06 -0.04 1.41 1.43 1spwA2 PHE 17 H 0.13 -0.08 0.08 -0.55 8.34 7.91 1spwA2 PHE 17 HA -0.10 0.30 0.77 -0.75 4.62 4.83 1spwA2 PHE 17 HB2 -0.08 0.04 0.06 -0.04 3.15 3.13 1spwA2 PHE 17 HB3 -0.15 -0.27 0.18 -0.04 3.06 2.79 1spwA2 PHE 17 HD2 -0.00 -0.02 -0.23 -0.04 7.28 6.98 1spwA2 PHE 17 HE2 0.19 0.01 -0.01 -0.04 7.38 7.53 1spwA2 PHE 17 HZ 0.16 0.02 0.01 -0.04 7.32 7.48 1spwA2 GLU 18 H 0.18 -0.03 -0.06 -0.55 8.60 8.14 1spwA2 GLU 18 HA 0.07 0.15 0.35 -0.75 4.29 4.11 1spwA2 GLU 18 HB2 0.29 0.24 -0.24 -0.04 2.09 2.35 1spwA2 GLU 18 HB3 0.24 -0.20 0.06 -0.04 1.99 2.05 1spwA2 GLU 18 HG2 0.08 -0.04 -0.05 -0.04 2.34 2.28 1spwA2 GLU 18 HG3 0.05 0.02 0.08 -0.04 2.34 2.46 1spwA2 ASP 19 H 0.02 0.04 0.13 -0.55 8.40 8.05 1spwA2 ASP 19 HA -0.01 0.26 0.78 -0.75 4.63 4.91 1spwA2 ASP 19 HB2 -0.09 -0.09 0.12 -0.04 2.71 2.61 1spwA2 ASP 19 HB3 -0.04 0.04 -0.05 -0.04 2.70 2.60 1spwA2 LEU 20 H -0.28 -0.04 0.11 -0.55 8.37 7.61 1spwA2 LEU 20 HA -0.50 0.01 0.41 -0.75 4.35 3.52 1spwA2 LEU 20 HB2 -0.30 -0.08 0.09 -0.04 1.64 1.31 1spwA2 LEU 20 HB3 -0.11 -0.02 -0.27 -0.04 1.64 1.20 1spwA2 LEU 20 HG -0.20 0.17 -0.07 -0.04 1.64 1.50 1spwA2 LEU 20 HD13 -0.23 -0.03 0.00 -0.04 0.93 0.63 1spwA2 LEU 20 HD23 -0.07 0.01 0.04 -0.04 0.89 0.83 1spwA2 PRO 21 HA -0.05 0.24 0.47 -0.51 4.44 4.59 1spwA2 PRO 21 HB2 -0.01 -0.01 -0.00 -0.04 2.28 2.21 1spwA2 PRO 21 HB3 -0.02 0.09 -0.00 -0.04 2.02 2.04 1spwA2 PRO 21 HG2 0.06 -0.09 -0.23 -0.04 2.03 1.72 1spwA2 PRO 21 HG3 0.03 0.10 -0.05 -0.04 2.03 2.06 1spwA2 PRO 21 HD2 -0.18 0.05 0.14 -0.04 3.68 3.66 1spwA2 PRO 21 HD3 -0.15 0.03 0.04 -0.04 3.65 3.52 1spwA2 ASP 22 H -0.03 0.19 0.07 -0.55 8.40 8.08 1spwA2 ASP 22 HA -0.05 0.21 0.70 -0.75 4.63 4.74 1spwA2 ASP 22 HB2 -0.02 0.01 0.21 -0.04 2.71 2.87 1spwA2 ASP 22 HB3 -0.03 0.04 0.16 -0.04 2.70 2.83 1spwA2 ASP 23 H 0.01 0.10 -0.80 -0.55 8.40 7.16 1spwA2 ASP 23 HA -0.03 0.14 0.45 -0.75 4.63 4.44 1spwA2 ASP 23 HB2 -0.02 0.08 -0.27 -0.04 2.71 2.46 1spwA2 ASP 23 HB3 -0.01 -0.03 -0.02 -0.04 2.70 2.60 1spwA2 TRP 24 H 0.07 0.20 0.01 -0.55 7.97 7.71 1spwA2 TRP 24 HA -0.17 0.12 0.58 -0.75 4.62 4.40 1spwA2 TRP 24 HB2 -0.23 0.06 0.09 -0.04 3.23 3.11 1spwA2 TRP 24 HB3 -0.34 -0.00 0.04 -0.04 3.23 2.89 1spwA2 TRP 24 HD1 -0.20 0.00 0.05 -0.04 7.22 7.03 1spwA2 TRP 24 HE1 -0.29 0.02 0.02 -0.04 10.20 9.91 1spwA2 TRP 24 HE3 -0.60 -0.01 -0.13 -0.04 7.59 6.82 1spwA2 TRP 24 HZ2 0.14 0.04 -0.00 -0.04 7.44 7.58 1spwA2 TRP 24 HZ3 -0.13 -0.01 -0.10 -0.04 7.13 6.85 1spwA2 TRP 24 HH2 0.65 0.02 -0.04 -0.04 7.19 7.78 1spwA2 ALA 25 H -0.67 0.24 0.14 -0.55 8.40 7.56 1spwA2 ALA 25 HA -0.41 0.17 0.89 -0.75 4.34 4.24 1spwA2 ALA 25 HB3 -0.24 0.02 -0.26 -0.04 1.41 0.90 1spwA2 CYS 26 H -0.34 0.77 0.17 -0.55 8.50 8.55 1spwA2 CYS 26 HA -0.45 0.12 0.33 -0.75 4.58 3.82 1spwA2 CYS 26 HB2 0.02 0.15 0.18 -0.04 2.97 3.28 1spwA2 CYS 26 HB3 -0.13 -0.40 0.11 -0.04 2.97 2.51 1spwA2 PRO 27 HA -0.25 0.21 0.55 -0.51 4.44 4.44 1spwA2 PRO 27 HB2 -0.11 0.06 0.18 -0.04 2.28 2.38 1spwA2 PRO 27 HB3 -0.08 0.06 0.14 -0.04 2.02 2.09 1spwA2 PRO 27 HG2 -1.27 0.01 -0.02 -0.04 2.03 0.71 1spwA2 PRO 27 HG3 0.10 0.08 0.07 -0.04 2.03 2.24 1spwA2 PRO 27 HD2 -0.66 -0.05 0.18 -0.04 3.68 3.11 1spwA2 PRO 27 HD3 -0.55 0.18 0.17 -0.04 3.65 3.40 1spwA2 VAL 28 H -0.29 -0.25 -0.69 -0.55 8.24 6.46 1spwA2 VAL 28 HA -0.14 0.30 0.78 -0.75 4.13 4.30 1spwA2 VAL 28 HB -0.18 -0.21 0.11 -0.04 2.12 1.80 1spwA2 VAL 28 HG13 -0.08 0.04 -0.02 -0.04 0.97 0.87 1spwA2 VAL 28 HG23 -0.54 0.06 -0.28 -0.04 0.95 0.15 1spwA2 CYS 29 H -0.12 0.02 0.09 -0.55 8.50 7.95 1spwA2 CYS 29 HA -0.05 0.20 0.37 -0.75 4.58 4.35 1spwA2 CYS 29 HB2 -0.02 0.13 0.05 -0.04 2.97 3.09 1spwA2 CYS 29 HB3 -0.02 -0.02 0.09 -0.04 2.97 2.98 1spwA2 GLY 30 H -0.15 -0.22 -0.52 -0.55 8.43 7.01 1spwA2 GLY 30 HA2 -0.17 0.37 0.17 -0.51 4.01 3.87 1spwA2 GLY 30 HA3 -0.10 0.13 0.30 -0.51 4.01 3.83 1spwA2 ALA 31 H -0.08 -0.16 -0.11 -0.55 8.40 7.50 1spwA2 ALA 31 HA -0.06 0.29 0.83 -0.75 4.34 4.64 1spwA2 ALA 31 HB3 0.01 0.00 0.01 -0.04 1.41 1.39 1spwA2 SER 32 H -0.05 0.15 0.16 -0.55 8.46 8.17 1spwA2 SER 32 HA -0.15 0.20 0.39 -0.75 4.49 4.17 1spwA2 SER 32 HB2 -0.07 0.05 0.01 -0.04 3.95 3.90 1spwA2 SER 32 HB3 -0.06 0.10 0.09 -0.04 3.93 4.02 1spwA2 LYS 33 H -0.20 0.47 0.19 -0.55 8.42 8.32 1spwA2 LYS 33 HA -0.87 0.00 0.58 -0.75 4.32 3.27 1spwA2 LYS 33 HB2 -0.47 -0.02 0.10 -0.04 1.87 1.44 1spwA2 LYS 33 HB3 -0.38 -0.01 -0.11 -0.04 1.79 1.25 1spwA2 LYS 33 HG2 -0.01 -0.22 0.18 -0.04 1.46 1.36 1spwA2 LYS 33 HG3 -0.13 -0.03 0.06 -0.04 1.46 1.31 1spwA2 LYS 33 HD2 -0.21 0.00 0.11 -0.04 1.69 1.56 1spwA2 LYS 33 HD3 -0.12 0.02 0.05 -0.04 1.68 1.60 1spwA2 LYS 33 HE2 -0.07 -0.02 -0.09 -0.04 2.99 2.77 1spwA2 LYS 33 HE3 -0.09 0.00 -0.10 -0.04 2.99 2.76 1spwA2 ASP 34 H -0.04 0.21 -0.62 -0.55 8.40 7.41 1spwA2 ASP 34 HA 0.01 0.32 0.95 -0.75 4.63 5.15 1spwA2 ASP 34 HB2 -0.02 -0.01 -0.10 -0.04 2.71 2.54 1spwA2 ASP 34 HB3 0.01 -0.06 -0.01 -0.04 2.70 2.60 1spwA2 ALA 35 H 0.12 0.07 0.09 -0.55 8.40 8.13 1spwA2 ALA 35 HA 0.11 0.17 0.36 -0.75 4.34 4.22 1spwA2 ALA 35 HB3 0.12 -0.02 0.07 -0.04 1.41 1.54 1spwA2 PHE 36 H 0.47 -0.09 -0.82 -0.55 8.34 7.35 1spwA2 PHE 36 HA 0.12 -0.01 0.20 -0.75 4.62 4.17 1spwA2 PHE 36 HB2 0.08 0.08 -0.26 -0.04 3.15 3.01 1spwA2 PHE 36 HB3 0.23 0.04 -0.30 -0.04 3.06 2.99 1spwA2 PHE 36 HD2 0.14 -0.04 -0.14 -0.04 7.28 7.19 1spwA2 PHE 36 HE2 0.23 -0.02 -0.07 -0.04 7.38 7.48 1spwA2 PHE 36 HZ 0.10 -0.08 -0.05 -0.04 7.32 7.25 1spwA2 GLU 37 H 0.12 0.36 0.03 -0.55 8.60 8.55 1spwA2 GLU 37 HA 0.21 0.05 0.56 -0.75 4.29 4.36 1spwA2 GLU 37 HB2 0.10 0.07 -0.35 -0.04 2.09 1.87 1spwA2 GLU 37 HB3 0.05 0.09 -0.06 -0.04 1.99 2.03 1spwA2 GLU 37 HG2 0.06 -0.03 -0.00 -0.04 2.34 2.33 1spwA2 GLU 37 HG3 0.06 -0.07 0.09 -0.04 2.34 2.38 1spwA2 LYS 38 H -0.00 0.08 0.13 -0.55 8.42 8.07 1spwA2 LYS 38 HA -0.15 0.26 0.51 -0.75 4.32 4.18 1spwA2 LYS 38 HB2 -0.14 -0.03 0.18 -0.04 1.87 1.85 1spwA2 LYS 38 HB3 -0.04 -0.01 0.12 -0.04 1.79 1.81 1spwA2 LYS 38 HG2 -0.09 -0.01 0.13 -0.04 1.46 1.44 1spwA2 LYS 38 HG3 -0.09 -0.06 0.08 -0.04 1.46 1.35 1spwA2 LYS 38 HD2 -0.03 -0.04 -0.06 -0.04 1.69 1.52 1spwA2 LYS 38 HD3 -0.04 0.04 -0.38 -0.04 1.68 1.26 1spwA2 LYS 38 HE2 -0.03 0.08 -0.04 -0.04 2.99 2.95 1spwA2 LYS 38 HE3 -0.05 -0.03 0.01 -0.04 2.99 2.88 1spwA2 GLN 39 H -0.07 0.13 0.14 -0.55 8.47 8.13 1spwA2 GLN 39 HA -0.03 0.10 0.29 -0.75 4.36 3.97 1spwA2 GLN 39 HB2 -0.02 0.31 -0.32 -0.04 2.15 2.08 1spwA2 GLN 39 HB3 -0.03 -0.04 0.06 -0.04 2.02 1.96 1spwA2 GLN 39 HG2 -0.01 0.03 0.14 -0.04 2.40 2.52 1spwA2 GLN 39 HG3 -0.01 0.01 0.03 -0.04 2.39 2.38 1spwA2 GLN 39 HE21 -0.02 0.04 0.02 -0.04 6.97 6.97 1spwA2 GLN 39 HE22 -0.01 -0.03 0.02 -0.04 7.69 7.63