============================================================================= 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 4.839 3.419 6.746 -99.200 -91.000 TYR 11 0.840 5.706 14.624 5.733 -99.200 -91.000 TYR 13 0.840 9.090 8.200 4.816 -99.200 -91.000 PHE 17 1.000 13.090 10.224 3.000 -99.200 -91.000 TRP 24 1.040 11.629 10.473 10.428 -99.200 -91.000 TRP6 24 1.020 9.878 10.258 8.880 -99.200 -91.000 PHE 36 1.000 4.061 9.601 10.104 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1spwA12 MET 1 HA -0.02 -0.15 0.20 -0.75 4.52 3.80 1spwA12 MET 1 HB2 -0.01 0.02 0.06 -0.04 2.15 2.18 1spwA12 MET 1 HB3 -0.01 -0.04 -0.07 -0.04 2.03 1.87 1spwA12 MET 1 HG2 -0.01 -0.04 0.03 -0.04 2.63 2.57 1spwA12 MET 1 HG3 -0.01 0.00 0.05 -0.04 2.56 2.56 1spwA12 MET 1 HE3 -0.00 -0.01 0.00 -0.04 2.10 2.05 1spwA12 ASP 2 H -0.03 -0.00 0.05 -0.55 8.40 7.87 1spwA12 ASP 2 HA -0.08 -0.09 0.41 -0.75 4.63 4.12 1spwA12 ASP 2 HB2 -0.01 0.17 -0.42 -0.04 2.71 2.41 1spwA12 ASP 2 HB3 -0.06 -0.02 -0.02 -0.04 2.70 2.56 1spwA12 ILE 3 H -0.15 0.12 0.18 -0.55 8.25 7.85 1spwA12 ILE 3 HA 0.02 0.30 0.82 -0.75 4.18 4.56 1spwA12 ILE 3 HB -0.03 -0.13 0.04 -0.04 1.89 1.73 1spwA12 ILE 3 HG12 -0.01 0.11 0.00 -0.04 1.49 1.55 1spwA12 ILE 3 HG13 -0.02 0.24 -0.71 -0.04 1.21 0.67 1spwA12 ILE 3 HG23 0.04 0.03 -0.10 -0.04 0.93 0.86 1spwA12 ILE 3 HD13 -0.02 -0.02 -0.10 -0.04 0.88 0.71 1spwA12 TYR 4 H 0.29 0.36 0.01 -0.55 8.29 8.41 1spwA12 TYR 4 HA 0.20 0.21 0.80 -0.75 4.56 5.02 1spwA12 TYR 4 HB2 0.39 -0.03 0.03 -0.04 3.06 3.41 1spwA12 TYR 4 HB3 0.40 -0.04 -0.10 -0.04 2.98 3.20 1spwA12 TYR 4 HD2 0.24 -0.01 -0.27 -0.04 7.15 7.07 1spwA12 TYR 4 HE2 0.08 0.04 -0.14 -0.04 6.85 6.78 1spwA12 VAL 5 H 0.16 0.32 0.06 -0.55 8.24 8.23 1spwA12 VAL 5 HA 0.13 0.21 0.93 -0.75 4.13 4.64 1spwA12 VAL 5 HB 0.04 -0.01 0.15 -0.04 2.12 2.26 1spwA12 VAL 5 HG13 0.01 0.02 -0.04 -0.04 0.97 0.91 1spwA12 VAL 5 HG23 0.04 -0.05 -0.04 -0.04 0.95 0.87 1spwA12 CYS 6 H -0.03 0.33 0.02 -0.55 8.50 8.27 1spwA12 CYS 6 HA -1.21 0.05 0.26 -0.75 4.58 2.93 1spwA12 CYS 6 HB2 -0.52 0.13 0.09 -0.04 2.97 2.63 1spwA12 CYS 6 HB3 -0.17 -0.32 0.16 -0.04 2.97 2.60 1spwA12 THR 7 H -0.34 0.09 0.01 -0.55 8.28 7.49 1spwA12 THR 7 HA -0.08 0.28 0.81 -0.75 4.39 4.65 1spwA12 THR 7 HB -0.05 0.00 0.17 -0.04 4.32 4.41 1spwA12 THR 7 HG23 -0.04 0.04 -0.04 -0.04 1.22 1.14 1spwA12 VAL 8 H -0.18 -0.24 -0.12 -0.55 8.24 7.15 1spwA12 VAL 8 HA -0.06 0.35 0.96 -0.75 4.13 4.62 1spwA12 VAL 8 HB -0.12 -0.19 0.15 -0.04 2.12 1.92 1spwA12 VAL 8 HG13 -0.06 0.03 -0.04 -0.04 0.97 0.86 1spwA12 VAL 8 HG23 -0.08 0.04 -0.10 -0.04 0.95 0.77 1spwA12 CYS 9 H -0.09 -0.21 0.14 -0.55 8.50 7.79 1spwA12 CYS 9 HA -0.03 0.36 0.90 -0.75 4.58 5.05 1spwA12 CYS 9 HB2 -0.00 0.11 0.06 -0.04 2.97 3.10 1spwA12 CYS 9 HB3 -0.04 0.10 0.05 -0.04 2.97 3.04 1spwA12 GLY 10 H -0.06 -0.28 -0.11 -0.55 8.43 7.42 1spwA12 GLY 10 HA2 -0.03 0.42 0.25 -0.51 4.01 4.15 1spwA12 GLY 10 HA3 0.01 0.19 0.59 -0.51 4.01 4.29 1spwA12 TYR 11 H 0.10 -0.26 -0.10 -0.55 8.29 7.48 1spwA12 TYR 11 HA 0.05 0.13 0.28 -0.75 4.56 4.26 1spwA12 TYR 11 HB2 0.01 -0.08 0.11 -0.04 3.06 3.06 1spwA12 TYR 11 HB3 0.05 -0.12 0.05 -0.04 2.98 2.92 1spwA12 TYR 11 HD2 0.20 -0.00 -0.01 -0.04 7.15 7.29 1spwA12 TYR 11 HE2 0.22 0.04 -0.02 -0.04 6.85 7.05 1spwA12 GLU 12 H -0.60 0.17 0.14 -0.55 8.60 7.76 1spwA12 GLU 12 HA -0.03 0.16 1.02 -0.75 4.29 4.69 1spwA12 GLU 12 HB2 -0.05 -0.04 0.08 -0.04 2.09 2.04 1spwA12 GLU 12 HB3 -0.06 0.04 -0.01 -0.04 1.99 1.92 1spwA12 GLU 12 HG2 0.01 -0.03 0.02 -0.04 2.34 2.30 1spwA12 GLU 12 HG3 0.01 0.18 -0.06 -0.04 2.34 2.42 1spwA12 TYR 13 H 0.18 0.39 0.08 -0.55 8.29 8.40 1spwA12 TYR 13 HA -0.04 0.14 0.76 -0.75 4.56 4.67 1spwA12 TYR 13 HB2 0.31 -0.05 0.02 -0.04 3.06 3.29 1spwA12 TYR 13 HB3 0.27 -0.02 0.13 -0.04 2.98 3.32 1spwA12 TYR 13 HD2 0.22 -0.00 -0.08 -0.04 7.15 7.25 1spwA12 TYR 13 HE2 -0.97 0.02 -0.09 -0.04 6.85 5.77 1spwA12 ASP 14 H -0.86 0.14 0.01 -0.55 8.40 7.14 1spwA12 ASP 14 HA -0.12 0.28 0.94 -0.75 4.63 4.98 1spwA12 ASP 14 HB2 -0.07 -0.04 -0.14 -0.04 2.71 2.42 1spwA12 ASP 14 HB3 -0.08 -0.02 0.13 -0.04 2.70 2.69 1spwA12 PRO 15 HA 0.10 -0.13 0.29 -0.51 4.44 4.19 1spwA12 PRO 15 HB2 0.04 0.28 0.25 -0.04 2.28 2.81 1spwA12 PRO 15 HB3 0.15 -0.09 0.07 -0.04 2.02 2.11 1spwA12 PRO 15 HG2 0.08 0.25 -0.12 -0.04 2.03 2.20 1spwA12 PRO 15 HG3 0.48 -0.13 -0.11 -0.04 2.03 2.23 1spwA12 PRO 15 HD2 -0.01 0.46 0.24 -0.04 3.68 4.34 1spwA12 PRO 15 HD3 0.14 -0.14 -0.24 -0.04 3.65 3.38 1spwA12 ALA 16 H 0.16 -0.05 0.13 -0.55 8.40 8.09 1spwA12 ALA 16 HA 0.02 -0.01 0.40 -0.75 4.34 4.01 1spwA12 ALA 16 HB3 -0.07 0.01 -0.02 -0.04 1.41 1.29 1spwA12 PHE 17 H 0.18 0.13 0.15 -0.55 8.34 8.25 1spwA12 PHE 17 HA -0.04 0.24 0.84 -0.75 4.62 4.91 1spwA12 PHE 17 HB2 -0.04 -0.08 -0.05 -0.04 3.15 2.94 1spwA12 PHE 17 HB3 -0.07 0.02 0.05 -0.04 3.06 3.02 1spwA12 PHE 17 HD2 -0.11 -0.14 -0.22 -0.04 7.28 6.77 1spwA12 PHE 17 HE2 -0.09 -0.00 0.00 -0.04 7.38 7.25 1spwA12 PHE 17 HZ 0.14 -0.02 0.01 -0.04 7.32 7.42 1spwA12 GLU 18 H 0.15 0.26 0.13 -0.55 8.60 8.59 1spwA12 GLU 18 HA 0.02 0.15 0.98 -0.75 4.29 4.69 1spwA12 GLU 18 HB2 -0.01 0.03 -0.09 -0.04 2.09 1.99 1spwA12 GLU 18 HB3 0.02 0.02 0.12 -0.04 1.99 2.10 1spwA12 GLU 18 HG2 0.00 -0.02 -0.08 -0.04 2.34 2.20 1spwA12 GLU 18 HG3 -0.00 0.01 0.02 -0.04 2.34 2.33 1spwA12 ASP 19 H -0.01 0.12 0.05 -0.55 8.40 8.02 1spwA12 ASP 19 HA -0.02 -0.03 0.36 -0.75 4.63 4.19 1spwA12 ASP 19 HB2 0.01 0.03 -0.41 -0.04 2.71 2.30 1spwA12 ASP 19 HB3 -0.01 0.05 0.35 -0.04 2.70 3.05 1spwA12 LEU 20 H -0.07 0.12 -0.01 -0.55 8.37 7.86 1spwA12 LEU 20 HA -0.25 0.24 0.92 -0.75 4.35 4.51 1spwA12 LEU 20 HB2 -0.18 -0.07 -0.17 -0.04 1.64 1.18 1spwA12 LEU 20 HB3 -0.15 -0.00 0.15 -0.04 1.64 1.59 1spwA12 LEU 20 HG -0.68 0.03 0.01 -0.04 1.64 0.96 1spwA12 LEU 20 HD13 -0.47 -0.02 -0.07 -0.04 0.93 0.33 1spwA12 LEU 20 HD23 -0.26 0.01 -0.03 -0.04 0.89 0.57 1spwA12 PRO 21 HA -0.03 0.06 0.30 -0.51 4.44 4.27 1spwA12 PRO 21 HB2 0.03 -0.06 -0.13 -0.04 2.28 2.08 1spwA12 PRO 21 HB3 0.01 0.04 0.06 -0.04 2.02 2.08 1spwA12 PRO 21 HG2 0.02 0.09 -0.02 -0.04 2.03 2.09 1spwA12 PRO 21 HG3 -0.01 0.03 -0.03 -0.04 2.03 1.98 1spwA12 PRO 21 HD2 -0.09 0.11 0.09 -0.04 3.68 3.75 1spwA12 PRO 21 HD3 -0.07 0.24 -0.60 -0.04 3.65 3.18 1spwA12 ASP 22 H -0.01 0.16 0.06 -0.55 8.40 8.06 1spwA12 ASP 22 HA -0.02 0.24 0.79 -0.75 4.63 4.89 1spwA12 ASP 22 HB2 -0.01 0.02 0.25 -0.04 2.71 2.93 1spwA12 ASP 22 HB3 -0.02 0.05 0.10 -0.04 2.70 2.79 1spwA12 ASP 23 H 0.04 0.17 -0.72 -0.55 8.40 7.34 1spwA12 ASP 23 HA 0.01 0.13 0.47 -0.75 4.63 4.49 1spwA12 ASP 23 HB2 0.01 0.02 0.15 -0.04 2.71 2.86 1spwA12 ASP 23 HB3 0.01 0.11 0.03 -0.04 2.70 2.81 1spwA12 TRP 24 H 0.12 0.15 0.00 -0.55 7.97 7.70 1spwA12 TRP 24 HA -0.11 0.16 0.63 -0.75 4.62 4.54 1spwA12 TRP 24 HB2 -0.20 0.07 0.02 -0.04 3.23 3.07 1spwA12 TRP 24 HB3 -0.30 -0.04 0.01 -0.04 3.23 2.85 1spwA12 TRP 24 HD1 -0.12 0.02 0.04 -0.04 7.22 7.13 1spwA12 TRP 24 HE1 -0.11 0.03 0.02 -0.04 10.20 10.09 1spwA12 TRP 24 HE3 -0.71 -0.02 -0.14 -0.04 7.59 6.67 1spwA12 TRP 24 HZ2 -0.11 0.02 -0.02 -0.04 7.44 7.29 1spwA12 TRP 24 HZ3 -1.16 -0.02 -0.11 -0.04 7.13 5.79 1spwA12 TRP 24 HH2 -0.22 -0.03 -0.07 -0.04 7.19 6.83 1spwA12 ALA 25 H -0.59 0.25 0.13 -0.55 8.40 7.63 1spwA12 ALA 25 HA -0.29 0.14 0.89 -0.75 4.34 4.33 1spwA12 ALA 25 HB3 -0.17 -0.01 -0.10 -0.04 1.41 1.08 1spwA12 CYS 26 H -0.20 0.52 -0.09 -0.55 8.50 8.19 1spwA12 CYS 26 HA -0.55 0.11 0.30 -0.75 4.58 3.68 1spwA12 CYS 26 HB2 0.18 0.11 0.06 -0.04 2.97 3.29 1spwA12 CYS 26 HB3 -0.11 -0.35 0.17 -0.04 2.97 2.63 1spwA12 PRO 27 HA -0.22 0.13 0.33 -0.51 4.44 4.17 1spwA12 PRO 27 HB2 -0.25 -0.04 -0.01 -0.04 2.28 1.94 1spwA12 PRO 27 HB3 -0.08 0.05 0.13 -0.04 2.02 2.08 1spwA12 PRO 27 HG2 0.06 0.00 0.08 -0.04 2.03 2.13 1spwA12 PRO 27 HG3 -0.16 0.09 0.13 -0.04 2.03 2.05 1spwA12 PRO 27 HD2 -0.54 -0.03 0.17 -0.04 3.68 3.23 1spwA12 PRO 27 HD3 -1.19 0.24 0.13 -0.04 3.65 2.79 1spwA12 VAL 28 H -0.41 -0.20 -0.87 -0.55 8.24 6.21 1spwA12 VAL 28 HA -0.17 0.21 0.59 -0.75 4.13 4.00 1spwA12 VAL 28 HB -0.26 -0.27 0.14 -0.04 2.12 1.70 1spwA12 VAL 28 HG13 -0.09 0.02 -0.03 -0.04 0.97 0.83 1spwA12 VAL 28 HG23 -0.48 0.01 -0.06 -0.04 0.95 0.37 1spwA12 CYS 29 H -0.14 -0.09 0.09 -0.55 8.50 7.81 1spwA12 CYS 29 HA -0.08 0.15 0.41 -0.75 4.58 4.30 1spwA12 CYS 29 HB2 -0.07 0.08 0.05 -0.04 2.97 2.99 1spwA12 CYS 29 HB3 -0.07 0.03 0.09 -0.04 2.97 2.98 1spwA12 GLY 30 H -0.14 -0.05 -0.04 -0.55 8.43 7.66 1spwA12 GLY 30 HA2 -0.16 0.17 -0.01 -0.51 4.01 3.49 1spwA12 GLY 30 HA3 -0.10 0.19 0.69 -0.51 4.01 4.29 1spwA12 ALA 31 H -0.08 -0.06 -0.14 -0.55 8.40 7.57 1spwA12 ALA 31 HA -0.04 0.10 0.31 -0.75 4.34 3.95 1spwA12 ALA 31 HB3 -0.03 -0.01 0.11 -0.04 1.41 1.43 1spwA12 SER 32 H -0.00 0.06 0.19 -0.55 8.46 8.16 1spwA12 SER 32 HA -0.05 0.34 0.61 -0.75 4.49 4.64 1spwA12 SER 32 HB2 0.00 0.02 0.08 -0.04 3.95 4.01 1spwA12 SER 32 HB3 -0.01 0.10 0.09 -0.04 3.93 4.07 1spwA12 LYS 33 H -0.03 0.36 0.14 -0.55 8.42 8.34 1spwA12 LYS 33 HA 0.00 0.02 0.55 -0.75 4.32 4.15 1spwA12 LYS 33 HB2 -0.24 0.02 0.11 -0.04 1.87 1.72 1spwA12 LYS 33 HB3 -0.13 0.02 -0.03 -0.04 1.79 1.61 1spwA12 LYS 33 HG2 0.02 -0.12 0.09 -0.04 1.46 1.41 1spwA12 LYS 33 HG3 -0.02 -0.03 0.03 -0.04 1.46 1.40 1spwA12 LYS 33 HD2 -0.14 0.01 0.09 -0.04 1.69 1.61 1spwA12 LYS 33 HD3 -0.09 0.03 0.03 -0.04 1.68 1.60 1spwA12 LYS 33 HE2 -0.04 0.02 -0.00 -0.04 2.99 2.93 1spwA12 LYS 33 HE3 -0.02 -0.00 -0.06 -0.04 2.99 2.86 1spwA12 ASP 34 H 0.14 0.16 -0.66 -0.55 8.40 7.49 1spwA12 ASP 34 HA 0.07 0.32 0.95 -0.75 4.63 5.22 1spwA12 ASP 34 HB2 0.03 -0.01 -0.10 -0.04 2.71 2.60 1spwA12 ASP 34 HB3 0.05 -0.08 -0.00 -0.04 2.70 2.62 1spwA12 ALA 35 H 0.12 0.04 0.09 -0.55 8.40 8.10 1spwA12 ALA 35 HA 0.03 0.17 0.39 -0.75 4.34 4.18 1spwA12 ALA 35 HB3 -0.04 -0.04 0.06 -0.04 1.41 1.35 1spwA12 PHE 36 H 0.41 -0.07 -0.50 -0.55 8.34 7.62 1spwA12 PHE 36 HA 0.10 0.02 0.25 -0.75 4.62 4.24 1spwA12 PHE 36 HB2 0.02 0.03 -0.23 -0.04 3.15 2.93 1spwA12 PHE 36 HB3 0.18 0.05 -0.29 -0.04 3.06 2.96 1spwA12 PHE 36 HD2 0.10 0.02 -0.22 -0.04 7.28 7.14 1spwA12 PHE 36 HE2 0.03 0.05 -0.15 -0.04 7.38 7.28 1spwA12 PHE 36 HZ -0.06 -0.08 -0.06 -0.04 7.32 7.08 1spwA12 GLU 37 H 0.19 0.38 0.13 -0.55 8.60 8.75 1spwA12 GLU 37 HA 0.23 0.12 0.69 -0.75 4.29 4.58 1spwA12 GLU 37 HB2 0.08 0.10 -0.22 -0.04 2.09 2.00 1spwA12 GLU 37 HB3 0.06 0.05 -0.08 -0.04 1.99 1.98 1spwA12 GLU 37 HG2 0.10 -0.02 0.15 -0.04 2.34 2.54 1spwA12 GLU 37 HG3 0.06 0.00 -0.00 -0.04 2.34 2.36 1spwA12 LYS 38 H 0.06 0.12 0.13 -0.55 8.42 8.18 1spwA12 LYS 38 HA -0.13 0.17 0.56 -0.75 4.32 4.17 1spwA12 LYS 38 HB2 -0.12 0.01 0.15 -0.04 1.87 1.87 1spwA12 LYS 38 HB3 -0.02 0.01 0.17 -0.04 1.79 1.91 1spwA12 LYS 38 HG2 -0.04 0.01 -0.02 -0.04 1.46 1.37 1spwA12 LYS 38 HG3 -0.06 -0.03 -0.11 -0.04 1.46 1.21 1spwA12 LYS 38 HD2 -0.17 -0.07 0.15 -0.04 1.69 1.56 1spwA12 LYS 38 HD3 -0.15 0.03 0.06 -0.04 1.68 1.58 1spwA12 LYS 38 HE2 -0.05 0.03 0.03 -0.04 2.99 2.96 1spwA12 LYS 38 HE3 -0.05 0.02 0.02 -0.04 2.99 2.94 1spwA12 GLN 39 H -0.04 0.20 0.22 -0.55 8.47 8.30 1spwA12 GLN 39 HA -0.00 0.27 0.83 -0.75 4.36 4.71 1spwA12 GLN 39 HB2 0.02 0.05 0.05 -0.04 2.15 2.23 1spwA12 GLN 39 HB3 0.01 -0.02 0.09 -0.04 2.02 2.06 1spwA12 GLN 39 HG2 0.00 0.04 0.06 -0.04 2.40 2.46 1spwA12 GLN 39 HG3 0.01 0.05 -0.01 -0.04 2.39 2.40 1spwA12 GLN 39 HE21 0.00 -0.01 0.02 -0.04 6.97 6.94 1spwA12 GLN 39 HE22 -0.00 -0.01 0.05 -0.04 7.69 7.69