============================================================================= 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 5.609 3.948 6.347 -99.200 -91.000 TYR 11 0.840 5.831 15.253 6.076 -99.200 -91.000 TYR 13 0.840 8.937 8.237 4.440 -99.200 -91.000 PHE 17 1.000 13.405 10.254 3.574 -99.200 -91.000 TRP 24 1.040 11.607 10.269 10.538 -99.200 -91.000 TRP6 24 1.020 9.839 10.363 8.996 -99.200 -91.000 PHE 36 1.000 4.099 9.797 10.322 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1spwA8 MET 1 HA 0.01 -0.06 0.22 -0.75 4.52 3.94 1spwA8 MET 1 HB2 0.01 -0.02 0.11 -0.04 2.15 2.20 1spwA8 MET 1 HB3 0.00 -0.01 0.11 -0.04 2.03 2.09 1spwA8 MET 1 HG2 -0.00 0.00 0.03 -0.04 2.63 2.62 1spwA8 MET 1 HG3 0.00 -0.00 0.05 -0.04 2.56 2.57 1spwA8 MET 1 HE3 -0.00 0.00 -0.01 -0.04 2.10 2.05 1spwA8 ASP 2 H 0.01 0.30 0.19 -0.55 8.40 8.35 1spwA8 ASP 2 HA -0.04 0.06 0.35 -0.75 4.63 4.25 1spwA8 ASP 2 HB2 -0.10 -0.10 0.01 -0.04 2.71 2.49 1spwA8 ASP 2 HB3 -0.00 0.23 0.12 -0.04 2.70 3.01 1spwA8 ILE 3 H -0.16 0.23 0.14 -0.55 8.25 7.90 1spwA8 ILE 3 HA 0.11 0.19 0.67 -0.75 4.18 4.40 1spwA8 ILE 3 HB -0.03 0.00 0.01 -0.04 1.89 1.84 1spwA8 ILE 3 HG12 0.02 0.10 0.13 -0.04 1.49 1.70 1spwA8 ILE 3 HG13 -0.00 0.00 -0.62 -0.04 1.21 0.55 1spwA8 ILE 3 HG23 0.04 -0.05 -0.04 -0.04 0.93 0.84 1spwA8 ILE 3 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.82 1spwA8 TYR 4 H 0.37 0.25 -0.06 -0.55 8.29 8.30 1spwA8 TYR 4 HA 0.17 0.43 0.96 -0.75 4.56 5.37 1spwA8 TYR 4 HB2 0.23 -0.06 0.02 -0.04 3.06 3.21 1spwA8 TYR 4 HB3 0.33 -0.03 -0.04 -0.04 2.98 3.20 1spwA8 TYR 4 HD2 0.21 -0.03 -0.33 -0.04 7.15 6.97 1spwA8 TYR 4 HE2 0.03 0.03 -0.18 -0.04 6.85 6.69 1spwA8 VAL 5 H 0.08 0.23 0.03 -0.55 8.24 8.03 1spwA8 VAL 5 HA 0.05 0.24 0.94 -0.75 4.13 4.61 1spwA8 VAL 5 HB -0.00 -0.07 0.14 -0.04 2.12 2.15 1spwA8 VAL 5 HG13 -0.02 0.13 -0.14 -0.04 0.97 0.89 1spwA8 VAL 5 HG23 0.02 -0.03 0.02 -0.04 0.95 0.91 1spwA8 CYS 6 H -0.17 0.29 0.10 -0.55 8.50 8.17 1spwA8 CYS 6 HA -1.13 0.06 0.28 -0.75 4.58 3.03 1spwA8 CYS 6 HB2 -0.58 0.16 0.13 -0.04 2.97 2.64 1spwA8 CYS 6 HB3 -0.19 -0.38 0.19 -0.04 2.97 2.55 1spwA8 THR 7 H -0.27 0.12 0.02 -0.55 8.28 7.60 1spwA8 THR 7 HA -0.08 0.27 0.82 -0.75 4.39 4.65 1spwA8 THR 7 HB -0.04 0.01 0.19 -0.04 4.32 4.44 1spwA8 THR 7 HG23 -0.05 0.07 -0.01 -0.04 1.22 1.19 1spwA8 VAL 8 H -0.14 -0.25 -0.14 -0.55 8.24 7.16 1spwA8 VAL 8 HA -0.04 0.35 0.96 -0.75 4.13 4.65 1spwA8 VAL 8 HB -0.07 -0.19 0.14 -0.04 2.12 1.96 1spwA8 VAL 8 HG13 -0.03 0.01 -0.06 -0.04 0.97 0.85 1spwA8 VAL 8 HG23 -0.03 0.03 -0.04 -0.04 0.95 0.88 1spwA8 CYS 9 H -0.07 -0.21 0.14 -0.55 8.50 7.81 1spwA8 CYS 9 HA -0.02 0.36 0.89 -0.75 4.58 5.06 1spwA8 CYS 9 HB2 -0.01 0.13 0.06 -0.04 2.97 3.11 1spwA8 CYS 9 HB3 -0.03 0.08 0.05 -0.04 2.97 3.03 1spwA8 GLY 10 H -0.06 -0.28 -0.10 -0.55 8.43 7.44 1spwA8 GLY 10 HA2 -0.03 0.40 0.26 -0.51 4.01 4.13 1spwA8 GLY 10 HA3 0.00 0.18 0.54 -0.51 4.01 4.22 1spwA8 TYR 11 H 0.08 -0.28 -0.03 -0.55 8.29 7.51 1spwA8 TYR 11 HA 0.03 0.14 0.33 -0.75 4.56 4.30 1spwA8 TYR 11 HB2 -0.00 -0.10 0.11 -0.04 3.06 3.04 1spwA8 TYR 11 HB3 0.01 -0.13 0.09 -0.04 2.98 2.90 1spwA8 TYR 11 HD2 0.16 -0.03 0.03 -0.04 7.15 7.27 1spwA8 TYR 11 HE2 0.16 0.02 0.02 -0.04 6.85 7.02 1spwA8 GLU 12 H -0.47 0.18 0.21 -0.55 8.60 7.97 1spwA8 GLU 12 HA -0.07 0.15 1.06 -0.75 4.29 4.67 1spwA8 GLU 12 HB2 -0.06 -0.03 0.12 -0.04 2.09 2.08 1spwA8 GLU 12 HB3 -0.07 0.05 -0.03 -0.04 1.99 1.90 1spwA8 GLU 12 HG2 -0.01 0.11 -0.06 -0.04 2.34 2.33 1spwA8 GLU 12 HG3 -0.01 0.00 -0.00 -0.04 2.34 2.29 1spwA8 TYR 13 H 0.11 0.13 0.06 -0.55 8.29 8.04 1spwA8 TYR 13 HA -0.07 0.20 0.92 -0.75 4.56 4.85 1spwA8 TYR 13 HB2 0.24 -0.02 -0.03 -0.04 3.06 3.22 1spwA8 TYR 13 HB3 0.23 -0.02 0.12 -0.04 2.98 3.27 1spwA8 TYR 13 HD2 0.16 -0.06 -0.13 -0.04 7.15 7.07 1spwA8 TYR 13 HE2 -1.04 -0.02 -0.15 -0.04 6.85 5.59 1spwA8 ASP 14 H -1.48 0.25 0.14 -0.55 8.40 6.76 1spwA8 ASP 14 HA -0.16 0.25 0.89 -0.75 4.63 4.86 1spwA8 ASP 14 HB2 -0.12 -0.04 -0.20 -0.04 2.71 2.31 1spwA8 ASP 14 HB3 -0.14 -0.00 -0.09 -0.04 2.70 2.43 1spwA8 PRO 15 HA 0.10 -0.02 0.41 -0.51 4.44 4.42 1spwA8 PRO 15 HB2 0.06 0.07 0.09 -0.04 2.28 2.45 1spwA8 PRO 15 HB3 0.13 -0.03 -0.00 -0.04 2.02 2.08 1spwA8 PRO 15 HG2 0.01 0.01 0.19 -0.04 2.03 2.19 1spwA8 PRO 15 HG3 0.04 0.04 0.20 -0.04 2.03 2.28 1spwA8 PRO 15 HD2 -0.05 0.06 0.26 -0.04 3.68 3.91 1spwA8 PRO 15 HD3 0.03 0.27 0.23 -0.04 3.65 4.15 1spwA8 ALA 16 H 0.11 0.16 0.13 -0.55 8.40 8.26 1spwA8 ALA 16 HA 0.05 0.03 0.34 -0.75 4.34 4.00 1spwA8 ALA 16 HB3 -0.00 -0.00 -0.08 -0.04 1.41 1.28 1spwA8 PHE 17 H 0.17 0.19 0.20 -0.55 8.34 8.35 1spwA8 PHE 17 HA -0.04 0.21 0.84 -0.75 4.62 4.89 1spwA8 PHE 17 HB2 -0.02 -0.08 -0.02 -0.04 3.15 2.98 1spwA8 PHE 17 HB3 -0.09 0.16 -0.07 -0.04 3.06 3.01 1spwA8 PHE 17 HD2 -0.10 -0.05 -0.29 -0.04 7.28 6.79 1spwA8 PHE 17 HE2 0.02 -0.01 0.02 -0.04 7.38 7.36 1spwA8 PHE 17 HZ 0.18 -0.02 0.03 -0.04 7.32 7.47 1spwA8 GLU 18 H 0.01 0.16 0.11 -0.55 8.60 8.34 1spwA8 GLU 18 HA 0.00 0.07 0.52 -0.75 4.29 4.13 1spwA8 GLU 18 HB2 -0.00 0.01 0.16 -0.04 2.09 2.22 1spwA8 GLU 18 HB3 -0.02 -0.01 0.12 -0.04 1.99 2.04 1spwA8 GLU 18 HG2 -0.02 -0.03 0.14 -0.04 2.34 2.39 1spwA8 GLU 18 HG3 0.05 0.10 0.15 -0.04 2.34 2.60 1spwA8 ASP 19 H 0.02 0.49 0.15 -0.55 8.40 8.51 1spwA8 ASP 19 HA -0.03 0.00 0.33 -0.75 4.63 4.18 1spwA8 ASP 19 HB2 -0.01 0.08 -0.46 -0.04 2.71 2.27 1spwA8 ASP 19 HB3 -0.03 0.08 0.01 -0.04 2.70 2.71 1spwA8 LEU 20 H -0.09 0.14 0.14 -0.55 8.37 8.01 1spwA8 LEU 20 HA -0.27 0.22 0.90 -0.75 4.35 4.45 1spwA8 LEU 20 HB2 -0.22 -0.08 0.02 -0.04 1.64 1.32 1spwA8 LEU 20 HB3 -0.22 0.08 -0.00 -0.04 1.64 1.46 1spwA8 LEU 20 HG -0.56 0.01 0.03 -0.04 1.64 1.08 1spwA8 LEU 20 HD13 -0.78 -0.01 -0.12 -0.04 0.93 -0.03 1spwA8 LEU 20 HD23 -0.59 -0.01 -0.06 -0.04 0.89 0.19 1spwA8 PRO 21 HA -0.03 0.15 0.48 -0.51 4.44 4.54 1spwA8 PRO 21 HB2 0.04 0.00 -0.04 -0.04 2.28 2.24 1spwA8 PRO 21 HB3 0.02 0.09 0.03 -0.04 2.02 2.11 1spwA8 PRO 21 HG2 0.09 -0.13 -0.22 -0.04 2.03 1.73 1spwA8 PRO 21 HG3 0.11 0.10 -0.02 -0.04 2.03 2.18 1spwA8 PRO 21 HD2 -0.36 0.05 0.18 -0.04 3.68 3.50 1spwA8 PRO 21 HD3 -0.21 0.28 0.17 -0.04 3.65 3.85 1spwA8 ASP 22 H 0.00 0.18 0.03 -0.55 8.40 8.06 1spwA8 ASP 22 HA -0.02 0.22 0.78 -0.75 4.63 4.85 1spwA8 ASP 22 HB2 -0.00 0.01 0.23 -0.04 2.71 2.91 1spwA8 ASP 22 HB3 -0.01 0.04 0.07 -0.04 2.70 2.76 1spwA8 ASP 23 H 0.04 0.19 -0.65 -0.55 8.40 7.42 1spwA8 ASP 23 HA 0.02 0.01 0.26 -0.75 4.63 4.17 1spwA8 ASP 23 HB2 0.02 -0.07 -0.37 -0.04 2.71 2.25 1spwA8 ASP 23 HB3 0.02 -0.02 0.13 -0.04 2.70 2.79 1spwA8 TRP 24 H 0.10 0.16 0.10 -0.55 7.97 7.79 1spwA8 TRP 24 HA -0.10 0.22 0.88 -0.75 4.62 4.86 1spwA8 TRP 24 HB2 -0.20 0.01 0.01 -0.04 3.23 3.02 1spwA8 TRP 24 HB3 -0.32 -0.04 0.05 -0.04 3.23 2.88 1spwA8 TRP 24 HD1 -0.07 0.03 0.04 -0.04 7.22 7.17 1spwA8 TRP 24 HE1 0.01 0.02 0.01 -0.04 10.20 10.19 1spwA8 TRP 24 HE3 -0.72 -0.05 -0.14 -0.04 7.59 6.64 1spwA8 TRP 24 HZ2 0.02 0.02 -0.01 -0.04 7.44 7.43 1spwA8 TRP 24 HZ3 -0.72 -0.02 -0.11 -0.04 7.13 6.24 1spwA8 TRP 24 HH2 0.07 -0.01 -0.05 -0.04 7.19 7.17 1spwA8 ALA 25 H -0.52 0.27 0.12 -0.55 8.40 7.73 1spwA8 ALA 25 HA -0.26 0.11 0.91 -0.75 4.34 4.34 1spwA8 ALA 25 HB3 -0.16 0.09 -0.12 -0.04 1.41 1.18 1spwA8 CYS 26 H -0.15 0.47 0.01 -0.55 8.50 8.29 1spwA8 CYS 26 HA -0.42 0.13 0.34 -0.75 4.58 3.87 1spwA8 CYS 26 HB2 0.26 0.11 0.09 -0.04 2.97 3.40 1spwA8 CYS 26 HB3 -0.05 -0.38 0.09 -0.04 2.97 2.59 1spwA8 PRO 27 HA -0.21 0.17 0.41 -0.51 4.44 4.30 1spwA8 PRO 27 HB2 -0.18 0.04 0.10 -0.04 2.28 2.20 1spwA8 PRO 27 HB3 -0.15 0.06 0.14 -0.04 2.02 2.04 1spwA8 PRO 27 HG2 -1.10 -0.03 -0.01 -0.04 2.03 0.86 1spwA8 PRO 27 HG3 -0.14 0.08 0.07 -0.04 2.03 2.00 1spwA8 PRO 27 HD2 -0.44 -0.06 0.21 -0.04 3.68 3.35 1spwA8 PRO 27 HD3 -0.54 0.25 0.20 -0.04 3.65 3.52 1spwA8 VAL 28 H -0.30 -0.20 -0.69 -0.55 8.24 6.50 1spwA8 VAL 28 HA -0.16 0.31 0.85 -0.75 4.13 4.38 1spwA8 VAL 28 HB -0.20 -0.29 0.16 -0.04 2.12 1.75 1spwA8 VAL 28 HG13 -0.08 0.02 -0.04 -0.04 0.97 0.84 1spwA8 VAL 28 HG23 -0.43 0.01 -0.15 -0.04 0.95 0.34 1spwA8 CYS 29 H -0.10 -0.03 0.08 -0.55 8.50 7.91 1spwA8 CYS 29 HA -0.05 0.15 0.35 -0.75 4.58 4.28 1spwA8 CYS 29 HB2 -0.03 0.09 0.04 -0.04 2.97 3.03 1spwA8 CYS 29 HB3 -0.04 0.03 0.08 -0.04 2.97 3.01 1spwA8 GLY 30 H -0.09 -0.11 -0.18 -0.55 8.43 7.51 1spwA8 GLY 30 HA2 -0.11 0.36 0.21 -0.51 4.01 3.95 1spwA8 GLY 30 HA3 -0.07 0.21 0.72 -0.51 4.01 4.36 1spwA8 ALA 31 H -0.02 -0.10 -0.16 -0.55 8.40 7.57 1spwA8 ALA 31 HA -0.01 0.12 0.36 -0.75 4.34 4.06 1spwA8 ALA 31 HB3 0.03 -0.02 0.11 -0.04 1.41 1.48 1spwA8 SER 32 H 0.02 0.08 0.19 -0.55 8.46 8.20 1spwA8 SER 32 HA -0.04 0.26 0.55 -0.75 4.49 4.50 1spwA8 SER 32 HB2 0.00 0.03 0.11 -0.04 3.95 4.05 1spwA8 SER 32 HB3 -0.00 0.09 0.11 -0.04 3.93 4.09 1spwA8 LYS 33 H -0.04 0.33 0.18 -0.55 8.42 8.34 1spwA8 LYS 33 HA -0.10 0.02 0.58 -0.75 4.32 4.07 1spwA8 LYS 33 HB2 -0.31 0.01 0.12 -0.04 1.87 1.65 1spwA8 LYS 33 HB3 -0.24 0.08 0.04 -0.04 1.79 1.62 1spwA8 LYS 33 HG2 -0.00 -0.14 0.16 -0.04 1.46 1.44 1spwA8 LYS 33 HG3 -0.03 -0.05 0.08 -0.04 1.46 1.43 1spwA8 LYS 33 HD2 -0.03 0.03 0.09 -0.04 1.69 1.74 1spwA8 LYS 33 HD3 -0.14 0.01 0.06 -0.04 1.68 1.56 1spwA8 LYS 33 HE2 -0.03 -0.06 0.02 -0.04 2.99 2.87 1spwA8 LYS 33 HE3 -0.06 0.04 0.01 -0.04 2.99 2.94 1spwA8 ASP 34 H 0.16 0.22 -0.66 -0.55 8.40 7.58 1spwA8 ASP 34 HA 0.09 0.31 0.88 -0.75 4.63 5.15 1spwA8 ASP 34 HB2 0.05 0.08 0.00 -0.04 2.71 2.81 1spwA8 ASP 34 HB3 0.05 -0.05 -0.06 -0.04 2.70 2.60 1spwA8 ALA 35 H 0.16 0.06 0.09 -0.55 8.40 8.16 1spwA8 ALA 35 HA 0.06 0.17 0.38 -0.75 4.34 4.20 1spwA8 ALA 35 HB3 0.02 -0.04 0.05 -0.04 1.41 1.40 1spwA8 PHE 36 H 0.46 -0.07 -0.66 -0.55 8.34 7.51 1spwA8 PHE 36 HA 0.09 -0.03 0.26 -0.75 4.62 4.19 1spwA8 PHE 36 HB2 0.11 0.05 -0.25 -0.04 3.15 3.02 1spwA8 PHE 36 HB3 0.24 0.09 -0.28 -0.04 3.06 3.08 1spwA8 PHE 36 HD2 0.14 0.01 -0.14 -0.04 7.28 7.25 1spwA8 PHE 36 HE2 0.11 0.07 -0.11 -0.04 7.38 7.40 1spwA8 PHE 36 HZ 0.02 -0.07 -0.05 -0.04 7.32 7.18 1spwA8 GLU 37 H 0.09 0.23 0.12 -0.55 8.60 8.49 1spwA8 GLU 37 HA 0.09 0.25 0.91 -0.75 4.29 4.78 1spwA8 GLU 37 HB2 0.02 0.07 0.03 -0.04 2.09 2.17 1spwA8 GLU 37 HB3 -0.00 -0.06 -0.06 -0.04 1.99 1.83 1spwA8 GLU 37 HG2 0.03 0.03 0.06 -0.04 2.34 2.42 1spwA8 GLU 37 HG3 0.01 0.01 -0.02 -0.04 2.34 2.30 1spwA8 LYS 38 H -0.02 0.20 0.08 -0.55 8.42 8.12 1spwA8 LYS 38 HA -0.51 0.25 0.84 -0.75 4.32 4.15 1spwA8 LYS 38 HB2 -0.08 0.01 0.05 -0.04 1.87 1.81 1spwA8 LYS 38 HB3 -0.08 0.00 0.22 -0.04 1.79 1.90 1spwA8 LYS 38 HG2 -0.21 0.01 -0.04 -0.04 1.46 1.18 1spwA8 LYS 38 HG3 -0.64 -0.01 -0.01 -0.04 1.46 0.76 1spwA8 LYS 38 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 1spwA8 LYS 38 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 1spwA8 LYS 38 HE2 -0.04 0.03 0.02 -0.04 2.99 2.96 1spwA8 LYS 38 HE3 0.00 0.00 0.02 -0.04 2.99 2.97 1spwA8 GLN 39 H -0.16 0.43 0.09 -0.55 8.47 8.28 1spwA8 GLN 39 HA -0.07 0.18 0.47 -0.75 4.36 4.18 1spwA8 GLN 39 HB2 -0.03 0.01 0.03 -0.04 2.15 2.12 1spwA8 GLN 39 HB3 -0.04 0.08 -0.25 -0.04 2.02 1.77 1spwA8 GLN 39 HG2 -0.03 -0.04 -0.23 -0.04 2.40 2.06 1spwA8 GLN 39 HG3 -0.03 -0.01 -0.03 -0.04 2.39 2.28 1spwA8 GLN 39 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 1spwA8 GLN 39 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.63