============================================================================= 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 6.099 3.899 6.173 -99.200 -91.000 TYR 11 0.840 5.411 15.413 5.323 -99.200 -91.000 TYR 13 0.840 9.464 8.835 4.278 -99.200 -91.000 PHE 17 1.000 15.348 10.595 4.744 -99.200 -91.000 TRP 24 1.040 11.562 10.419 10.465 -99.200 -91.000 TRP6 24 1.020 9.942 10.501 8.768 -99.200 -91.000 PHE 36 1.000 4.365 9.710 9.976 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1spwA16 MET 1 HA -0.03 -0.04 0.16 -0.75 4.52 3.86 1spwA16 MET 1 HB2 -0.02 -0.07 0.06 -0.04 2.15 2.08 1spwA16 MET 1 HB3 -0.03 0.03 -0.10 -0.04 2.03 1.89 1spwA16 MET 1 HG2 -0.02 0.00 0.01 -0.04 2.63 2.59 1spwA16 MET 1 HG3 -0.02 -0.01 0.03 -0.04 2.56 2.53 1spwA16 MET 1 HE3 -0.01 -0.00 0.00 -0.04 2.10 2.05 1spwA16 ASP 2 H -0.03 0.10 0.06 -0.55 8.40 7.98 1spwA16 ASP 2 HA -0.11 0.01 0.34 -0.75 4.63 4.12 1spwA16 ASP 2 HB2 -0.01 0.03 0.18 -0.04 2.71 2.87 1spwA16 ASP 2 HB3 -0.02 -0.06 -0.01 -0.04 2.70 2.58 1spwA16 ILE 3 H -0.19 0.23 0.30 -0.55 8.25 8.04 1spwA16 ILE 3 HA -0.00 0.17 0.85 -0.75 4.18 4.45 1spwA16 ILE 3 HB -0.05 -0.11 0.14 -0.04 1.89 1.84 1spwA16 ILE 3 HG12 -0.03 0.00 -0.05 -0.04 1.49 1.37 1spwA16 ILE 3 HG13 -0.04 0.13 -1.01 -0.04 1.21 0.24 1spwA16 ILE 3 HG23 0.02 -0.03 -0.03 -0.04 0.93 0.85 1spwA16 ILE 3 HD13 -0.03 -0.01 -0.02 -0.04 0.88 0.77 1spwA16 TYR 4 H 0.28 0.24 0.03 -0.55 8.29 8.29 1spwA16 TYR 4 HA 0.22 0.36 0.96 -0.75 4.56 5.35 1spwA16 TYR 4 HB2 0.45 -0.06 0.08 -0.04 3.06 3.49 1spwA16 TYR 4 HB3 0.45 -0.03 -0.01 -0.04 2.98 3.34 1spwA16 TYR 4 HD2 0.26 -0.01 -0.22 -0.04 7.15 7.14 1spwA16 TYR 4 HE2 0.06 0.01 -0.13 -0.04 6.85 6.75 1spwA16 VAL 5 H 0.14 0.32 0.11 -0.55 8.24 8.26 1spwA16 VAL 5 HA 0.09 0.20 0.93 -0.75 4.13 4.60 1spwA16 VAL 5 HB 0.01 -0.04 0.13 -0.04 2.12 2.18 1spwA16 VAL 5 HG13 -0.03 0.01 -0.02 -0.04 0.97 0.88 1spwA16 VAL 5 HG23 0.02 -0.03 -0.02 -0.04 0.95 0.88 1spwA16 CYS 6 H -0.17 0.30 0.12 -0.55 8.50 8.20 1spwA16 CYS 6 HA -1.09 0.13 0.38 -0.75 4.58 3.24 1spwA16 CYS 6 HB2 -0.81 0.13 0.11 -0.04 2.97 2.35 1spwA16 CYS 6 HB3 -0.23 -0.36 0.21 -0.04 2.97 2.54 1spwA16 THR 7 H -0.26 0.24 0.06 -0.55 8.28 7.77 1spwA16 THR 7 HA -0.08 0.23 0.82 -0.75 4.39 4.60 1spwA16 THR 7 HB -0.04 -0.01 0.19 -0.04 4.32 4.42 1spwA16 THR 7 HG23 -0.04 -0.01 0.03 -0.04 1.22 1.16 1spwA16 VAL 8 H -0.15 -0.25 -0.19 -0.55 8.24 7.11 1spwA16 VAL 8 HA -0.05 0.34 0.95 -0.75 4.13 4.62 1spwA16 VAL 8 HB -0.08 -0.20 0.11 -0.04 2.12 1.90 1spwA16 VAL 8 HG13 -0.04 0.03 -0.10 -0.04 0.97 0.82 1spwA16 VAL 8 HG23 -0.04 0.03 -0.15 -0.04 0.95 0.75 1spwA16 CYS 9 H -0.08 -0.21 0.12 -0.55 8.50 7.78 1spwA16 CYS 9 HA -0.02 0.35 0.89 -0.75 4.58 5.04 1spwA16 CYS 9 HB2 -0.00 0.12 0.04 -0.04 2.97 3.09 1spwA16 CYS 9 HB3 -0.03 0.07 0.05 -0.04 2.97 3.02 1spwA16 GLY 10 H -0.07 -0.27 -0.03 -0.55 8.43 7.51 1spwA16 GLY 10 HA2 -0.04 0.40 0.33 -0.51 4.01 4.19 1spwA16 GLY 10 HA3 -0.01 0.18 0.60 -0.51 4.01 4.26 1spwA16 TYR 11 H 0.07 -0.27 0.03 -0.55 8.29 7.57 1spwA16 TYR 11 HA 0.01 0.16 0.37 -0.75 4.56 4.35 1spwA16 TYR 11 HB2 -0.02 -0.06 0.10 -0.04 3.06 3.04 1spwA16 TYR 11 HB3 -0.01 -0.12 0.08 -0.04 2.98 2.90 1spwA16 TYR 11 HD2 0.14 -0.02 -0.03 -0.04 7.15 7.20 1spwA16 TYR 11 HE2 0.17 0.00 0.00 -0.04 6.85 6.98 1spwA16 GLU 12 H -1.20 0.21 0.21 -0.55 8.60 7.26 1spwA16 GLU 12 HA -0.08 0.15 1.01 -0.75 4.29 4.61 1spwA16 GLU 12 HB2 -0.20 -0.04 0.08 -0.04 2.09 1.89 1spwA16 GLU 12 HB3 -0.15 0.07 -0.04 -0.04 1.99 1.84 1spwA16 GLU 12 HG2 -0.04 0.01 0.03 -0.04 2.34 2.29 1spwA16 GLU 12 HG3 -0.05 0.11 -0.05 -0.04 2.34 2.31 1spwA16 TYR 13 H 0.17 0.18 0.11 -0.55 8.29 8.19 1spwA16 TYR 13 HA 0.03 0.19 0.91 -0.75 4.56 4.93 1spwA16 TYR 13 HB2 0.46 -0.02 -0.01 -0.04 3.06 3.45 1spwA16 TYR 13 HB3 0.32 -0.00 0.12 -0.04 2.98 3.38 1spwA16 TYR 13 HD2 0.27 0.02 -0.04 -0.04 7.15 7.36 1spwA16 TYR 13 HE2 -0.45 0.02 -0.08 -0.04 6.85 6.30 1spwA16 ASP 14 H -1.40 0.15 0.00 -0.55 8.40 6.60 1spwA16 ASP 14 HA -0.23 0.28 0.88 -0.75 4.63 4.80 1spwA16 ASP 14 HB2 -0.19 -0.03 -0.17 -0.04 2.71 2.28 1spwA16 ASP 14 HB3 -0.27 -0.02 0.12 -0.04 2.70 2.50 1spwA16 PRO 15 HA 0.08 -0.08 0.29 -0.51 4.44 4.22 1spwA16 PRO 15 HB2 0.02 0.07 0.15 -0.04 2.28 2.47 1spwA16 PRO 15 HB3 0.15 -0.02 0.03 -0.04 2.02 2.14 1spwA16 PRO 15 HG2 0.05 0.26 -0.02 -0.04 2.03 2.28 1spwA16 PRO 15 HG3 0.39 -0.09 -0.20 -0.04 2.03 2.10 1spwA16 PRO 15 HD2 -0.07 0.33 0.19 -0.04 3.68 4.09 1spwA16 PRO 15 HD3 0.08 -0.08 -0.18 -0.04 3.65 3.43 1spwA16 ALA 16 H -0.05 -0.01 0.09 -0.55 8.40 7.89 1spwA16 ALA 16 HA 0.04 0.02 0.40 -0.75 4.34 4.04 1spwA16 ALA 16 HB3 -0.02 0.08 0.11 -0.04 1.41 1.54 1spwA16 PHE 17 H 0.16 0.20 0.15 -0.55 8.34 8.30 1spwA16 PHE 17 HA -0.01 0.23 0.87 -0.75 4.62 4.96 1spwA16 PHE 17 HB2 0.01 -0.10 -0.02 -0.04 3.15 3.00 1spwA16 PHE 17 HB3 -0.09 0.06 0.08 -0.04 3.06 3.07 1spwA16 PHE 17 HD2 -0.08 0.24 0.13 -0.04 7.28 7.52 1spwA16 PHE 17 HE2 0.09 0.01 0.05 -0.04 7.38 7.49 1spwA16 PHE 17 HZ 0.16 0.00 0.04 -0.04 7.32 7.48 1spwA16 GLU 18 H -0.33 0.14 0.18 -0.55 8.60 8.05 1spwA16 GLU 18 HA -0.06 0.10 0.43 -0.75 4.29 4.01 1spwA16 GLU 18 HB2 -0.09 0.02 0.03 -0.04 2.09 2.01 1spwA16 GLU 18 HB3 -0.15 0.02 0.13 -0.04 1.99 1.95 1spwA16 GLU 18 HG2 -0.38 0.02 0.12 -0.04 2.34 2.06 1spwA16 GLU 18 HG3 -0.19 -0.13 0.16 -0.04 2.34 2.14 1spwA16 ASP 19 H 0.02 0.18 -0.07 -0.55 8.40 7.98 1spwA16 ASP 19 HA -0.02 0.17 0.33 -0.75 4.63 4.35 1spwA16 ASP 19 HB2 -0.04 -0.01 -0.42 -0.04 2.71 2.20 1spwA16 ASP 19 HB3 -0.04 -0.03 -0.11 -0.04 2.70 2.48 1spwA16 LEU 20 H -0.07 0.19 -0.04 -0.55 8.37 7.90 1spwA16 LEU 20 HA -0.27 0.14 0.74 -0.75 4.35 4.20 1spwA16 LEU 20 HB2 -0.19 -0.04 -0.25 -0.04 1.64 1.12 1spwA16 LEU 20 HB3 -0.18 0.01 0.15 -0.04 1.64 1.58 1spwA16 LEU 20 HG -0.61 0.02 0.05 -0.04 1.64 1.05 1spwA16 LEU 20 HD13 -0.69 -0.00 -0.05 -0.04 0.93 0.14 1spwA16 LEU 20 HD23 -0.40 0.00 -0.02 -0.04 0.89 0.43 1spwA16 PRO 21 HA -0.03 0.08 0.31 -0.51 4.44 4.29 1spwA16 PRO 21 HB2 0.02 -0.01 -0.15 -0.04 2.28 2.10 1spwA16 PRO 21 HB3 0.00 0.05 0.05 -0.04 2.02 2.08 1spwA16 PRO 21 HG2 0.01 0.08 -0.04 -0.04 2.03 2.04 1spwA16 PRO 21 HG3 -0.02 0.05 -0.03 -0.04 2.03 1.98 1spwA16 PRO 21 HD2 -0.14 0.12 0.03 -0.04 3.68 3.65 1spwA16 PRO 21 HD3 -0.09 0.09 -0.31 -0.04 3.65 3.31 1spwA16 ASP 22 H -0.01 0.17 0.04 -0.55 8.40 8.05 1spwA16 ASP 22 HA -0.02 0.23 0.85 -0.75 4.63 4.94 1spwA16 ASP 22 HB2 0.00 0.01 0.23 -0.04 2.71 2.91 1spwA16 ASP 22 HB3 -0.01 0.05 0.09 -0.04 2.70 2.79 1spwA16 ASP 23 H 0.04 0.22 -0.52 -0.55 8.40 7.59 1spwA16 ASP 23 HA 0.03 0.03 0.31 -0.75 4.63 4.25 1spwA16 ASP 23 HB2 0.02 0.16 -0.32 -0.04 2.71 2.52 1spwA16 ASP 23 HB3 0.04 -0.02 0.06 -0.04 2.70 2.74 1spwA16 TRP 24 H 0.11 0.14 0.10 -0.55 7.97 7.77 1spwA16 TRP 24 HA -0.11 0.22 0.84 -0.75 4.62 4.82 1spwA16 TRP 24 HB2 -0.21 0.02 -0.02 -0.04 3.23 2.97 1spwA16 TRP 24 HB3 -0.35 -0.03 0.02 -0.04 3.23 2.83 1spwA16 TRP 24 HD1 -0.08 0.02 0.03 -0.04 7.22 7.15 1spwA16 TRP 24 HE1 -0.05 0.01 0.00 -0.04 10.20 10.12 1spwA16 TRP 24 HE3 -0.85 -0.04 -0.13 -0.04 7.59 6.54 1spwA16 TRP 24 HZ2 -0.25 0.02 -0.01 -0.04 7.44 7.16 1spwA16 TRP 24 HZ3 -0.86 -0.00 -0.09 -0.04 7.13 6.13 1spwA16 TRP 24 HH2 -0.34 -0.01 -0.04 -0.04 7.19 6.76 1spwA16 ALA 25 H -0.47 0.25 0.10 -0.55 8.40 7.74 1spwA16 ALA 25 HA -0.22 0.29 0.94 -0.75 4.34 4.59 1spwA16 ALA 25 HB3 -0.15 0.00 -0.22 -0.04 1.41 1.00 1spwA16 CYS 26 H -0.15 0.42 0.09 -0.55 8.50 8.31 1spwA16 CYS 26 HA -0.49 0.14 0.35 -0.75 4.58 3.83 1spwA16 CYS 26 HB2 0.08 0.13 0.13 -0.04 2.97 3.26 1spwA16 CYS 26 HB3 -0.12 -0.38 0.09 -0.04 2.97 2.52 1spwA16 PRO 27 HA -0.23 0.17 0.42 -0.51 4.44 4.29 1spwA16 PRO 27 HB2 -0.19 0.05 0.10 -0.04 2.28 2.20 1spwA16 PRO 27 HB3 -0.19 0.05 0.14 -0.04 2.02 1.98 1spwA16 PRO 27 HG2 -0.87 -0.02 -0.02 -0.04 2.03 1.08 1spwA16 PRO 27 HG3 -0.30 0.08 0.06 -0.04 2.03 1.83 1spwA16 PRO 27 HD2 -0.47 -0.05 0.21 -0.04 3.68 3.33 1spwA16 PRO 27 HD3 -0.68 0.24 0.19 -0.04 3.65 3.35 1spwA16 VAL 28 H -0.28 -0.21 -0.69 -0.55 8.24 6.50 1spwA16 VAL 28 HA -0.15 0.32 0.87 -0.75 4.13 4.42 1spwA16 VAL 28 HB -0.19 -0.28 0.15 -0.04 2.12 1.77 1spwA16 VAL 28 HG13 -0.07 0.04 -0.07 -0.04 0.97 0.84 1spwA16 VAL 28 HG23 -0.42 0.04 -0.17 -0.04 0.95 0.37 1spwA16 CYS 29 H -0.11 0.00 0.07 -0.55 8.50 7.92 1spwA16 CYS 29 HA -0.06 0.13 0.30 -0.75 4.58 4.20 1spwA16 CYS 29 HB2 -0.05 0.12 -0.03 -0.04 2.97 2.98 1spwA16 CYS 29 HB3 -0.05 -0.00 0.06 -0.04 2.97 2.93 1spwA16 GLY 30 H -0.11 -0.19 -0.36 -0.55 8.43 7.22 1spwA16 GLY 30 HA2 -0.13 0.35 0.17 -0.51 4.01 3.89 1spwA16 GLY 30 HA3 -0.08 0.17 0.53 -0.51 4.01 4.13 1spwA16 ALA 31 H -0.06 -0.17 0.01 -0.55 8.40 7.64 1spwA16 ALA 31 HA -0.03 0.24 0.71 -0.75 4.34 4.51 1spwA16 ALA 31 HB3 -0.00 0.00 -0.01 -0.04 1.41 1.36 1spwA16 SER 32 H 0.00 0.14 0.11 -0.55 8.46 8.16 1spwA16 SER 32 HA -0.02 0.12 0.39 -0.75 4.49 4.22 1spwA16 SER 32 HB2 0.02 -0.09 0.04 -0.04 3.95 3.88 1spwA16 SER 32 HB3 0.00 0.06 0.07 -0.04 3.93 4.02 1spwA16 LYS 33 H 0.00 0.21 0.18 -0.55 8.42 8.25 1spwA16 LYS 33 HA -0.03 -0.00 0.32 -0.75 4.32 3.86 1spwA16 LYS 33 HB2 0.01 -0.01 0.25 -0.04 1.87 2.08 1spwA16 LYS 33 HB3 0.02 -0.06 0.10 -0.04 1.79 1.82 1spwA16 LYS 33 HG2 -0.11 -0.05 0.04 -0.04 1.46 1.30 1spwA16 LYS 33 HG3 -0.08 0.02 0.01 -0.04 1.46 1.37 1spwA16 LYS 33 HD2 0.03 -0.02 -0.14 -0.04 1.69 1.52 1spwA16 LYS 33 HD3 0.08 -0.06 -0.27 -0.04 1.68 1.39 1spwA16 LYS 33 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.89 1spwA16 LYS 33 HE3 -0.05 0.03 -0.03 -0.04 2.99 2.90 1spwA16 ASP 34 H 0.06 0.01 -0.35 -0.55 8.40 7.57 1spwA16 ASP 34 HA 0.09 0.01 0.31 -0.75 4.63 4.30 1spwA16 ASP 34 HB2 0.05 0.05 0.03 -0.04 2.71 2.79 1spwA16 ASP 34 HB3 0.04 -0.00 0.07 -0.04 2.70 2.77 1spwA16 ALA 35 H 0.18 0.13 0.39 -0.55 8.40 8.55 1spwA16 ALA 35 HA 0.05 0.01 0.33 -0.75 4.34 3.98 1spwA16 ALA 35 HB3 0.04 -0.02 -0.09 -0.04 1.41 1.30 1spwA16 PHE 36 H 0.48 0.60 0.32 -0.55 8.34 9.19 1spwA16 PHE 36 HA 0.11 0.10 0.55 -0.75 4.62 4.62 1spwA16 PHE 36 HB2 0.13 0.04 0.12 -0.04 3.15 3.40 1spwA16 PHE 36 HB3 0.29 0.02 -0.16 -0.04 3.06 3.17 1spwA16 PHE 36 HD2 0.17 0.20 -0.18 -0.04 7.28 7.42 1spwA16 PHE 36 HE2 0.10 0.03 -0.14 -0.04 7.38 7.33 1spwA16 PHE 36 HZ -0.12 -0.10 -0.07 -0.04 7.32 7.00 1spwA16 GLU 37 H 0.15 0.40 0.24 -0.55 8.60 8.85 1spwA16 GLU 37 HA 0.14 0.19 0.99 -0.75 4.29 4.85 1spwA16 GLU 37 HB2 0.04 0.06 0.03 -0.04 2.09 2.18 1spwA16 GLU 37 HB3 0.03 -0.02 -0.08 -0.04 1.99 1.89 1spwA16 GLU 37 HG2 0.03 0.00 -0.03 -0.04 2.34 2.30 1spwA16 GLU 37 HG3 0.04 -0.01 0.01 -0.04 2.34 2.34 1spwA16 LYS 38 H 0.05 0.16 0.10 -0.55 8.42 8.18 1spwA16 LYS 38 HA -0.28 0.28 0.81 -0.75 4.32 4.37 1spwA16 LYS 38 HB2 -0.00 -0.04 0.08 -0.04 1.87 1.87 1spwA16 LYS 38 HB3 -0.03 -0.01 0.22 -0.04 1.79 1.93 1spwA16 LYS 38 HG2 -0.11 -0.01 0.00 -0.04 1.46 1.31 1spwA16 LYS 38 HG3 -0.32 0.08 0.00 -0.04 1.46 1.19 1spwA16 LYS 38 HD2 -0.53 -0.02 -0.06 -0.04 1.69 1.03 1spwA16 LYS 38 HD3 -0.23 -0.03 -0.05 -0.04 1.68 1.33 1spwA16 LYS 38 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.95 1spwA16 LYS 38 HE3 0.11 -0.01 -0.03 -0.04 2.99 3.02 1spwA16 GLN 39 H -0.09 0.43 0.22 -0.55 8.47 8.48 1spwA16 GLN 39 HA -0.04 0.24 0.82 -0.75 4.36 4.62 1spwA16 GLN 39 HB2 -0.01 -0.03 -0.17 -0.04 2.15 1.89 1spwA16 GLN 39 HB3 -0.02 0.02 0.06 -0.04 2.02 2.03 1spwA16 GLN 39 HG2 -0.02 0.01 0.04 -0.04 2.40 2.39 1spwA16 GLN 39 HG3 -0.02 0.03 0.02 -0.04 2.39 2.39 1spwA16 GLN 39 HE21 -0.00 0.01 -0.05 -0.04 6.97 6.88 1spwA16 GLN 39 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.61