============================================================================= 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 5.145 3.740 6.032 -99.200 -91.000 TYR 11 0.840 5.868 15.011 6.231 -99.200 -91.000 TYR 13 0.840 9.015 8.156 4.406 -99.200 -91.000 PHE 17 1.000 14.916 9.803 4.807 -99.200 -91.000 TRP 24 1.040 11.410 10.407 10.207 -99.200 -91.000 TRP6 24 1.020 9.587 10.429 8.728 -99.200 -91.000 PHE 36 1.000 4.118 9.609 10.275 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1spwA20 MET 1 HA 0.01 -0.07 0.23 -0.75 4.52 3.93 1spwA20 MET 1 HB2 0.03 -0.01 0.04 -0.04 2.15 2.17 1spwA20 MET 1 HB3 0.03 -0.03 -0.10 -0.04 2.03 1.89 1spwA20 MET 1 HG2 0.00 -0.03 0.01 -0.04 2.63 2.56 1spwA20 MET 1 HG3 0.00 0.00 0.07 -0.04 2.56 2.59 1spwA20 MET 1 HE3 0.01 -0.00 -0.02 -0.04 2.10 2.05 1spwA20 ASP 2 H -0.01 0.03 0.09 -0.55 8.40 7.97 1spwA20 ASP 2 HA -0.04 0.01 0.33 -0.75 4.63 4.17 1spwA20 ASP 2 HB2 -0.03 0.01 -0.48 -0.04 2.71 2.16 1spwA20 ASP 2 HB3 -0.17 0.05 0.16 -0.04 2.70 2.70 1spwA20 ILE 3 H -0.15 0.16 0.21 -0.55 8.25 7.92 1spwA20 ILE 3 HA 0.09 0.23 0.67 -0.75 4.18 4.42 1spwA20 ILE 3 HB -0.02 -0.02 0.00 -0.04 1.89 1.81 1spwA20 ILE 3 HG12 0.00 0.01 0.04 -0.04 1.49 1.50 1spwA20 ILE 3 HG13 0.01 0.34 0.13 -0.04 1.21 1.65 1spwA20 ILE 3 HG23 0.05 -0.05 -0.08 -0.04 0.93 0.80 1spwA20 ILE 3 HD13 -0.02 -0.03 -0.18 -0.04 0.88 0.62 1spwA20 TYR 4 H 0.37 0.23 0.02 -0.55 8.29 8.36 1spwA20 TYR 4 HA 0.21 0.34 0.91 -0.75 4.56 5.27 1spwA20 TYR 4 HB2 0.37 -0.05 0.08 -0.04 3.06 3.42 1spwA20 TYR 4 HB3 0.45 -0.04 -0.01 -0.04 2.98 3.33 1spwA20 TYR 4 HD2 0.28 -0.02 -0.26 -0.04 7.15 7.10 1spwA20 TYR 4 HE2 0.09 0.09 -0.13 -0.04 6.85 6.85 1spwA20 VAL 5 H 0.11 0.20 -0.03 -0.55 8.24 7.97 1spwA20 VAL 5 HA 0.11 0.21 0.79 -0.75 4.13 4.49 1spwA20 VAL 5 HB 0.02 -0.06 0.17 -0.04 2.12 2.21 1spwA20 VAL 5 HG13 0.00 0.16 -0.05 -0.04 0.97 1.05 1spwA20 VAL 5 HG23 0.03 -0.04 0.03 -0.04 0.95 0.94 1spwA20 CYS 6 H -0.04 0.25 0.05 -0.55 8.50 8.21 1spwA20 CYS 6 HA -1.08 0.04 0.24 -0.75 4.58 3.04 1spwA20 CYS 6 HB2 -0.55 0.14 0.12 -0.04 2.97 2.64 1spwA20 CYS 6 HB3 -0.15 -0.32 0.17 -0.04 2.97 2.63 1spwA20 THR 7 H -0.30 0.10 0.00 -0.55 8.28 7.53 1spwA20 THR 7 HA -0.07 0.28 0.81 -0.75 4.39 4.65 1spwA20 THR 7 HB -0.04 0.01 0.18 -0.04 4.32 4.43 1spwA20 THR 7 HG23 -0.04 0.01 -0.01 -0.04 1.22 1.14 1spwA20 VAL 8 H -0.15 -0.26 -0.18 -0.55 8.24 7.10 1spwA20 VAL 8 HA -0.05 0.35 0.96 -0.75 4.13 4.64 1spwA20 VAL 8 HB -0.09 -0.20 0.14 -0.04 2.12 1.93 1spwA20 VAL 8 HG13 -0.04 0.01 -0.06 -0.04 0.97 0.85 1spwA20 VAL 8 HG23 -0.04 0.03 -0.05 -0.04 0.95 0.85 1spwA20 CYS 9 H -0.07 -0.21 0.14 -0.55 8.50 7.81 1spwA20 CYS 9 HA -0.02 0.36 0.90 -0.75 4.58 5.07 1spwA20 CYS 9 HB2 0.00 0.13 0.07 -0.04 2.97 3.13 1spwA20 CYS 9 HB3 -0.03 0.09 0.05 -0.04 2.97 3.04 1spwA20 GLY 10 H -0.05 -0.29 -0.08 -0.55 8.43 7.47 1spwA20 GLY 10 HA2 -0.02 0.42 0.25 -0.51 4.01 4.15 1spwA20 GLY 10 HA3 0.01 0.20 0.61 -0.51 4.01 4.32 1spwA20 TYR 11 H 0.11 -0.27 -0.07 -0.55 8.29 7.51 1spwA20 TYR 11 HA 0.05 0.12 0.29 -0.75 4.56 4.27 1spwA20 TYR 11 HB2 0.02 -0.11 0.13 -0.04 3.06 3.06 1spwA20 TYR 11 HB3 0.06 -0.11 0.07 -0.04 2.98 2.95 1spwA20 TYR 11 HD2 0.21 -0.01 0.01 -0.04 7.15 7.32 1spwA20 TYR 11 HE2 0.27 0.03 0.00 -0.04 6.85 7.11 1spwA20 GLU 12 H -0.65 0.18 0.18 -0.55 8.60 7.77 1spwA20 GLU 12 HA -0.03 0.14 1.02 -0.75 4.29 4.67 1spwA20 GLU 12 HB2 -0.08 -0.05 0.09 -0.04 2.09 2.02 1spwA20 GLU 12 HB3 -0.08 0.07 -0.04 -0.04 1.99 1.90 1spwA20 GLU 12 HG2 0.00 0.00 0.09 -0.04 2.34 2.39 1spwA20 GLU 12 HG3 -0.01 0.08 -0.06 -0.04 2.34 2.31 1spwA20 TYR 13 H 0.18 0.12 0.02 -0.55 8.29 8.06 1spwA20 TYR 13 HA -0.02 0.16 0.80 -0.75 4.56 4.75 1spwA20 TYR 13 HB2 0.42 0.02 0.01 -0.04 3.06 3.47 1spwA20 TYR 13 HB3 0.29 -0.13 0.08 -0.04 2.98 3.17 1spwA20 TYR 13 HD2 0.28 0.02 -0.06 -0.04 7.15 7.34 1spwA20 TYR 13 HE2 -0.22 0.04 -0.07 -0.04 6.85 6.55 1spwA20 ASP 14 H -1.17 0.13 -0.01 -0.55 8.40 6.81 1spwA20 ASP 14 HA -0.25 0.27 0.91 -0.75 4.63 4.80 1spwA20 ASP 14 HB2 -0.23 -0.03 -0.13 -0.04 2.71 2.27 1spwA20 ASP 14 HB3 -0.37 -0.01 0.14 -0.04 2.70 2.42 1spwA20 PRO 15 HA -0.00 -0.12 0.28 -0.51 4.44 4.09 1spwA20 PRO 15 HB2 -0.00 0.11 0.13 -0.04 2.28 2.48 1spwA20 PRO 15 HB3 0.13 0.02 0.07 -0.04 2.02 2.20 1spwA20 PRO 15 HG2 0.10 0.40 -0.27 -0.04 2.03 2.21 1spwA20 PRO 15 HG3 0.45 -0.12 -0.14 -0.04 2.03 2.18 1spwA20 PRO 15 HD2 -0.07 0.20 0.10 -0.04 3.68 3.87 1spwA20 PRO 15 HD3 0.02 -0.12 -0.29 -0.04 3.65 3.22 1spwA20 ALA 16 H -0.23 -0.06 0.11 -0.55 8.40 7.68 1spwA20 ALA 16 HA -0.06 0.03 0.43 -0.75 4.34 3.99 1spwA20 ALA 16 HB3 -0.16 0.08 0.11 -0.04 1.41 1.39 1spwA20 PHE 17 H 0.09 0.18 0.16 -0.55 8.34 8.21 1spwA20 PHE 17 HA -0.05 0.27 0.89 -0.75 4.62 4.98 1spwA20 PHE 17 HB2 -0.04 -0.03 -0.00 -0.04 3.15 3.04 1spwA20 PHE 17 HB3 -0.10 -0.14 0.05 -0.04 3.06 2.83 1spwA20 PHE 17 HD2 -0.11 -0.00 0.07 -0.04 7.28 7.19 1spwA20 PHE 17 HE2 -0.06 0.02 0.02 -0.04 7.38 7.31 1spwA20 PHE 17 HZ 0.11 0.02 0.02 -0.04 7.32 7.43 1spwA20 GLU 18 H 0.18 0.11 0.04 -0.55 8.60 8.39 1spwA20 GLU 18 HA 0.02 0.21 0.71 -0.75 4.29 4.47 1spwA20 GLU 18 HB2 0.08 -0.01 -0.17 -0.04 2.09 1.95 1spwA20 GLU 18 HB3 0.02 0.00 0.21 -0.04 1.99 2.19 1spwA20 GLU 18 HG2 0.02 -0.02 0.03 -0.04 2.34 2.33 1spwA20 GLU 18 HG3 0.00 0.00 0.06 -0.04 2.34 2.37 1spwA20 ASP 19 H -0.11 0.12 -0.15 -0.55 8.40 7.72 1spwA20 ASP 19 HA -0.10 0.12 0.35 -0.75 4.63 4.25 1spwA20 ASP 19 HB2 -0.16 0.28 0.00 -0.04 2.71 2.80 1spwA20 ASP 19 HB3 -0.38 -0.21 0.01 -0.04 2.70 2.08 1spwA20 LEU 20 H -0.51 0.04 0.07 -0.55 8.37 7.43 1spwA20 LEU 20 HA -0.49 -0.00 0.39 -0.75 4.35 3.50 1spwA20 LEU 20 HB2 -0.30 -0.05 0.06 -0.04 1.64 1.30 1spwA20 LEU 20 HB3 -0.17 -0.05 -0.23 -0.04 1.64 1.16 1spwA20 LEU 20 HG -0.23 0.20 -0.02 -0.04 1.64 1.55 1spwA20 LEU 20 HD13 -0.37 -0.01 -0.01 -0.04 0.93 0.49 1spwA20 LEU 20 HD23 -0.11 0.01 0.02 -0.04 0.89 0.77 1spwA20 PRO 21 HA -0.08 0.16 0.30 -0.51 4.44 4.31 1spwA20 PRO 21 HB2 -0.00 -0.09 -0.14 -0.04 2.28 2.01 1spwA20 PRO 21 HB3 -0.04 0.07 0.05 -0.04 2.02 2.06 1spwA20 PRO 21 HG2 -0.02 0.07 -0.03 -0.04 2.03 2.01 1spwA20 PRO 21 HG3 -0.09 0.08 -0.04 -0.04 2.03 1.94 1spwA20 PRO 21 HD2 -0.20 0.07 0.10 -0.04 3.68 3.60 1spwA20 PRO 21 HD3 -0.31 -0.01 0.06 -0.04 3.65 3.35 1spwA20 ASP 22 H -0.03 0.16 0.06 -0.55 8.40 8.04 1spwA20 ASP 22 HA -0.03 0.25 0.79 -0.75 4.63 4.88 1spwA20 ASP 22 HB2 -0.01 0.01 0.25 -0.04 2.71 2.92 1spwA20 ASP 22 HB3 -0.03 0.06 0.10 -0.04 2.70 2.79 1spwA20 ASP 23 H 0.02 0.12 -0.70 -0.55 8.40 7.29 1spwA20 ASP 23 HA 0.01 0.10 0.37 -0.75 4.63 4.36 1spwA20 ASP 23 HB2 0.00 0.12 -0.28 -0.04 2.71 2.51 1spwA20 ASP 23 HB3 0.01 -0.04 0.02 -0.04 2.70 2.65 1spwA20 TRP 24 H 0.12 0.17 0.02 -0.55 7.97 7.74 1spwA20 TRP 24 HA -0.11 0.13 0.57 -0.75 4.62 4.46 1spwA20 TRP 24 HB2 -0.19 0.05 0.04 -0.04 3.23 3.08 1spwA20 TRP 24 HB3 -0.28 -0.02 0.02 -0.04 3.23 2.91 1spwA20 TRP 24 HD1 -0.10 0.01 0.04 -0.04 7.22 7.13 1spwA20 TRP 24 HE1 0.09 0.02 0.01 -0.04 10.20 10.28 1spwA20 TRP 24 HE3 -0.65 -0.01 -0.14 -0.04 7.59 6.74 1spwA20 TRP 24 HZ2 0.37 0.03 -0.02 -0.04 7.44 7.78 1spwA20 TRP 24 HZ3 -0.63 0.00 -0.10 -0.04 7.13 6.36 1spwA20 TRP 24 HH2 0.39 -0.01 -0.07 -0.04 7.19 7.47 1spwA20 ALA 25 H -0.59 0.23 0.14 -0.55 8.40 7.64 1spwA20 ALA 25 HA -0.29 0.15 0.89 -0.75 4.34 4.34 1spwA20 ALA 25 HB3 -0.17 0.03 -0.08 -0.04 1.41 1.15 1spwA20 CYS 26 H -0.18 0.47 -0.01 -0.55 8.50 8.24 1spwA20 CYS 26 HA -0.53 0.12 0.33 -0.75 4.58 3.75 1spwA20 CYS 26 HB2 0.18 0.12 0.09 -0.04 2.97 3.32 1spwA20 CYS 26 HB3 -0.11 -0.38 0.08 -0.04 2.97 2.52 1spwA20 PRO 27 HA -0.21 0.17 0.40 -0.51 4.44 4.29 1spwA20 PRO 27 HB2 -0.17 0.04 0.09 -0.04 2.28 2.20 1spwA20 PRO 27 HB3 -0.08 0.06 0.14 -0.04 2.02 2.09 1spwA20 PRO 27 HG2 -1.61 -0.03 0.00 -0.04 2.03 0.35 1spwA20 PRO 27 HG3 -0.13 0.08 0.07 -0.04 2.03 2.01 1spwA20 PRO 27 HD2 -0.82 -0.06 0.21 -0.04 3.68 2.97 1spwA20 PRO 27 HD3 -0.53 0.23 0.19 -0.04 3.65 3.51 1spwA20 VAL 28 H -0.37 -0.21 -0.72 -0.55 8.24 6.40 1spwA20 VAL 28 HA -0.15 0.31 0.85 -0.75 4.13 4.39 1spwA20 VAL 28 HB -0.18 -0.30 0.16 -0.04 2.12 1.76 1spwA20 VAL 28 HG13 -0.05 0.03 -0.03 -0.04 0.97 0.87 1spwA20 VAL 28 HG23 -0.35 0.05 -0.12 -0.04 0.95 0.49 1spwA20 CYS 29 H -0.11 -0.03 0.08 -0.55 8.50 7.89 1spwA20 CYS 29 HA -0.06 0.15 0.35 -0.75 4.58 4.27 1spwA20 CYS 29 HB2 -0.04 0.09 0.04 -0.04 2.97 3.02 1spwA20 CYS 29 HB3 -0.05 0.04 0.09 -0.04 2.97 3.00 1spwA20 GLY 30 H -0.11 -0.12 -0.17 -0.55 8.43 7.48 1spwA20 GLY 30 HA2 -0.13 0.36 0.20 -0.51 4.01 3.92 1spwA20 GLY 30 HA3 -0.08 0.21 0.73 -0.51 4.01 4.36 1spwA20 ALA 31 H -0.04 -0.10 -0.14 -0.55 8.40 7.56 1spwA20 ALA 31 HA -0.02 0.12 0.34 -0.75 4.34 4.03 1spwA20 ALA 31 HB3 0.01 0.00 0.10 -0.04 1.41 1.48 1spwA20 SER 32 H 0.02 0.07 0.19 -0.55 8.46 8.19 1spwA20 SER 32 HA -0.04 0.29 0.55 -0.75 4.49 4.53 1spwA20 SER 32 HB2 0.01 0.03 0.06 -0.04 3.95 4.01 1spwA20 SER 32 HB3 -0.00 0.09 0.09 -0.04 3.93 4.07 1spwA20 LYS 33 H -0.02 0.37 0.14 -0.55 8.42 8.36 1spwA20 LYS 33 HA -0.01 -0.01 0.51 -0.75 4.32 4.06 1spwA20 LYS 33 HB2 -0.16 0.03 0.13 -0.04 1.87 1.82 1spwA20 LYS 33 HB3 -0.18 -0.02 -0.01 -0.04 1.79 1.54 1spwA20 LYS 33 HG2 0.03 0.03 0.17 -0.04 1.46 1.65 1spwA20 LYS 33 HG3 -0.00 -0.02 0.05 -0.04 1.46 1.45 1spwA20 LYS 33 HD2 -0.08 0.04 0.05 -0.04 1.69 1.66 1spwA20 LYS 33 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.63 1spwA20 LYS 33 HE2 -0.01 -0.04 -0.12 -0.04 2.99 2.77 1spwA20 LYS 33 HE3 -0.00 0.01 -0.07 -0.04 2.99 2.88 1spwA20 ASP 34 H 0.19 0.34 -0.50 -0.55 8.40 7.89 1spwA20 ASP 34 HA 0.10 0.32 0.93 -0.75 4.63 5.23 1spwA20 ASP 34 HB2 0.06 -0.01 -0.10 -0.04 2.71 2.62 1spwA20 ASP 34 HB3 0.07 -0.10 0.04 -0.04 2.70 2.67 1spwA20 ALA 35 H 0.14 0.07 0.12 -0.55 8.40 8.19 1spwA20 ALA 35 HA 0.06 0.16 0.35 -0.75 4.34 4.15 1spwA20 ALA 35 HB3 -0.00 -0.04 0.05 -0.04 1.41 1.38 1spwA20 PHE 36 H 0.46 -0.07 -0.60 -0.55 8.34 7.58 1spwA20 PHE 36 HA 0.12 -0.05 0.23 -0.75 4.62 4.17 1spwA20 PHE 36 HB2 0.13 0.04 -0.25 -0.04 3.15 3.02 1spwA20 PHE 36 HB3 0.27 0.08 -0.27 -0.04 3.06 3.09 1spwA20 PHE 36 HD2 0.17 0.04 -0.12 -0.04 7.28 7.32 1spwA20 PHE 36 HE2 0.13 0.07 -0.11 -0.04 7.38 7.43 1spwA20 PHE 36 HZ -0.00 -0.08 -0.05 -0.04 7.32 7.14 1spwA20 GLU 37 H 0.15 0.22 0.09 -0.55 8.60 8.51 1spwA20 GLU 37 HA 0.15 0.23 0.92 -0.75 4.29 4.84 1spwA20 GLU 37 HB2 0.05 0.06 -0.03 -0.04 2.09 2.13 1spwA20 GLU 37 HB3 0.03 -0.02 -0.13 -0.04 1.99 1.82 1spwA20 GLU 37 HG2 0.03 -0.01 -0.04 -0.04 2.34 2.29 1spwA20 GLU 37 HG3 0.06 -0.04 0.09 -0.04 2.34 2.42 1spwA20 LYS 38 H 0.03 0.18 0.09 -0.55 8.42 8.17 1spwA20 LYS 38 HA -0.41 0.17 0.67 -0.75 4.32 4.00 1spwA20 LYS 38 HB2 -0.05 0.00 0.09 -0.04 1.87 1.87 1spwA20 LYS 38 HB3 -0.06 0.00 0.20 -0.04 1.79 1.90 1spwA20 LYS 38 HG2 -0.15 -0.02 -0.04 -0.04 1.46 1.21 1spwA20 LYS 38 HG3 -0.54 0.03 0.02 -0.04 1.46 0.93 1spwA20 LYS 38 HD2 -0.06 0.06 -0.05 -0.04 1.69 1.60 1spwA20 LYS 38 HD3 0.05 -0.01 -0.02 -0.04 1.68 1.65 1spwA20 LYS 38 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 1spwA20 LYS 38 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1spwA20 GLN 39 H -0.13 0.45 0.32 -0.55 8.47 8.57 1spwA20 GLN 39 HA -0.05 0.16 0.50 -0.75 4.36 4.21 1spwA20 GLN 39 HB2 -0.02 -0.01 -0.42 -0.04 2.15 1.66 1spwA20 GLN 39 HB3 -0.02 0.00 0.02 -0.04 2.02 1.98 1spwA20 GLN 39 HG2 -0.01 -0.02 0.02 -0.04 2.40 2.34 1spwA20 GLN 39 HG3 -0.02 -0.01 0.10 -0.04 2.39 2.42 1spwA20 GLN 39 HE21 -0.02 0.09 0.15 -0.04 6.97 7.15 1spwA20 GLN 39 HE22 -0.01 -0.06 0.02 -0.04 7.69 7.60