============================================================================= 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 5.666 3.697 6.645 -99.200 -91.000 TYR 11 0.840 5.656 14.780 5.756 -99.200 -91.000 TYR 13 0.840 9.385 8.700 4.581 -99.200 -91.000 PHE 17 1.000 15.429 10.081 4.619 -99.200 -91.000 TRP 24 1.040 11.674 10.641 10.511 -99.200 -91.000 TRP6 24 1.020 9.984 10.456 8.891 -99.200 -91.000 PHE 36 1.000 4.138 9.583 10.138 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1spwA13 MET 1 HA -0.03 -0.09 0.16 -0.75 4.52 3.82 1spwA13 MET 1 HB2 -0.02 -0.02 0.05 -0.04 2.15 2.12 1spwA13 MET 1 HB3 -0.03 0.05 0.13 -0.04 2.03 2.15 1spwA13 MET 1 HG2 -0.02 -0.03 0.03 -0.04 2.63 2.57 1spwA13 MET 1 HG3 -0.02 -0.01 0.02 -0.04 2.56 2.51 1spwA13 MET 1 HE3 -0.01 -0.00 0.00 -0.04 2.10 2.05 1spwA13 ASP 2 H -0.05 0.05 0.06 -0.55 8.40 7.91 1spwA13 ASP 2 HA -0.12 -0.07 0.39 -0.75 4.63 4.07 1spwA13 ASP 2 HB2 -0.03 0.17 0.13 -0.04 2.71 2.94 1spwA13 ASP 2 HB3 -0.05 -0.05 0.06 -0.04 2.70 2.62 1spwA13 ILE 3 H -0.17 0.12 0.09 -0.55 8.25 7.74 1spwA13 ILE 3 HA -0.01 0.23 0.81 -0.75 4.18 4.45 1spwA13 ILE 3 HB -0.04 -0.09 -0.03 -0.04 1.89 1.69 1spwA13 ILE 3 HG12 -0.03 0.04 0.01 -0.04 1.49 1.47 1spwA13 ILE 3 HG13 -0.04 0.36 -0.91 -0.04 1.21 0.58 1spwA13 ILE 3 HG23 0.02 -0.02 -0.06 -0.04 0.93 0.83 1spwA13 ILE 3 HD13 -0.03 -0.01 -0.13 -0.04 0.88 0.68 1spwA13 TYR 4 H 0.27 0.31 -0.03 -0.55 8.29 8.29 1spwA13 TYR 4 HA 0.21 0.20 0.76 -0.75 4.56 4.98 1spwA13 TYR 4 HB2 0.40 -0.05 0.03 -0.04 3.06 3.41 1spwA13 TYR 4 HB3 0.42 -0.03 -0.06 -0.04 2.98 3.27 1spwA13 TYR 4 HD2 0.24 -0.01 -0.22 -0.04 7.15 7.12 1spwA13 TYR 4 HE2 0.07 0.03 -0.11 -0.04 6.85 6.79 1spwA13 VAL 5 H 0.14 0.31 -0.00 -0.55 8.24 8.14 1spwA13 VAL 5 HA 0.08 0.18 0.87 -0.75 4.13 4.50 1spwA13 VAL 5 HB 0.02 -0.00 0.16 -0.04 2.12 2.26 1spwA13 VAL 5 HG13 -0.01 0.09 -0.05 -0.04 0.97 0.96 1spwA13 VAL 5 HG23 0.02 -0.02 -0.02 -0.04 0.95 0.89 1spwA13 CYS 6 H -0.12 0.28 0.03 -0.55 8.50 8.14 1spwA13 CYS 6 HA -1.26 0.06 0.28 -0.75 4.58 2.90 1spwA13 CYS 6 HB2 -0.58 0.13 0.11 -0.04 2.97 2.59 1spwA13 CYS 6 HB3 -0.19 -0.34 0.16 -0.04 2.97 2.56 1spwA13 THR 7 H -0.32 0.08 0.01 -0.55 8.28 7.50 1spwA13 THR 7 HA -0.09 0.29 0.81 -0.75 4.39 4.65 1spwA13 THR 7 HB -0.04 -0.00 0.16 -0.04 4.32 4.39 1spwA13 THR 7 HG23 -0.04 0.02 -0.04 -0.04 1.22 1.11 1spwA13 VAL 8 H -0.17 -0.23 -0.09 -0.55 8.24 7.20 1spwA13 VAL 8 HA -0.05 0.34 0.94 -0.75 4.13 4.61 1spwA13 VAL 8 HB -0.10 -0.19 0.15 -0.04 2.12 1.95 1spwA13 VAL 8 HG13 -0.05 0.02 -0.04 -0.04 0.97 0.86 1spwA13 VAL 8 HG23 -0.05 0.01 -0.09 -0.04 0.95 0.78 1spwA13 CYS 9 H -0.09 -0.20 0.13 -0.55 8.50 7.80 1spwA13 CYS 9 HA -0.03 0.35 0.89 -0.75 4.58 5.04 1spwA13 CYS 9 HB2 -0.01 0.12 0.06 -0.04 2.97 3.09 1spwA13 CYS 9 HB3 -0.04 0.09 0.04 -0.04 2.97 3.02 1spwA13 GLY 10 H -0.07 -0.28 -0.13 -0.55 8.43 7.40 1spwA13 GLY 10 HA2 -0.04 0.43 0.24 -0.51 4.01 4.13 1spwA13 GLY 10 HA3 -0.00 0.18 0.55 -0.51 4.01 4.24 1spwA13 TYR 11 H 0.08 -0.27 -0.10 -0.55 8.29 7.45 1spwA13 TYR 11 HA 0.03 0.12 0.28 -0.75 4.56 4.23 1spwA13 TYR 11 HB2 -0.02 -0.09 0.11 -0.04 3.06 3.03 1spwA13 TYR 11 HB3 0.01 -0.12 0.06 -0.04 2.98 2.89 1spwA13 TYR 11 HD2 0.17 0.00 -0.00 -0.04 7.15 7.28 1spwA13 TYR 11 HE2 0.20 0.04 -0.02 -0.04 6.85 7.02 1spwA13 GLU 12 H -0.59 0.16 0.14 -0.55 8.60 7.77 1spwA13 GLU 12 HA -0.07 0.16 1.00 -0.75 4.29 4.64 1spwA13 GLU 12 HB2 -0.07 -0.05 0.08 -0.04 2.09 2.02 1spwA13 GLU 12 HB3 -0.08 0.03 0.00 -0.04 1.99 1.90 1spwA13 GLU 12 HG2 -0.01 -0.00 0.04 -0.04 2.34 2.33 1spwA13 GLU 12 HG3 -0.01 0.16 -0.06 -0.04 2.34 2.39 1spwA13 TYR 13 H 0.14 0.28 0.01 -0.55 8.29 8.17 1spwA13 TYR 13 HA -0.09 0.16 0.82 -0.75 4.56 4.69 1spwA13 TYR 13 HB2 0.30 -0.04 0.00 -0.04 3.06 3.29 1spwA13 TYR 13 HB3 0.29 -0.01 0.10 -0.04 2.98 3.32 1spwA13 TYR 13 HD2 0.30 0.00 -0.09 -0.04 7.15 7.33 1spwA13 TYR 13 HE2 -0.34 0.00 -0.09 -0.04 6.85 6.39 1spwA13 ASP 14 H -1.17 0.14 0.01 -0.55 8.40 6.83 1spwA13 ASP 14 HA -0.16 0.31 0.95 -0.75 4.63 4.97 1spwA13 ASP 14 HB2 -0.16 -0.03 -0.14 -0.04 2.71 2.34 1spwA13 ASP 14 HB3 -0.22 -0.04 0.14 -0.04 2.70 2.54 1spwA13 PRO 15 HA 0.18 -0.10 0.29 -0.51 4.44 4.30 1spwA13 PRO 15 HB2 0.03 0.10 0.17 -0.04 2.28 2.54 1spwA13 PRO 15 HB3 0.15 -0.04 0.04 -0.04 2.02 2.13 1spwA13 PRO 15 HG2 0.02 0.19 -0.16 -0.04 2.03 2.04 1spwA13 PRO 15 HG3 0.37 -0.08 -0.16 -0.04 2.03 2.12 1spwA13 PRO 15 HD2 -0.02 0.52 0.29 -0.04 3.68 4.42 1spwA13 PRO 15 HD3 0.20 -0.11 -0.19 -0.04 3.65 3.51 1spwA13 ALA 16 H -0.00 -0.02 0.10 -0.55 8.40 7.92 1spwA13 ALA 16 HA 0.03 0.04 0.44 -0.75 4.34 4.10 1spwA13 ALA 16 HB3 -0.02 0.06 0.08 -0.04 1.41 1.48 1spwA13 PHE 17 H 0.16 0.14 0.09 -0.55 8.34 8.18 1spwA13 PHE 17 HA -0.03 0.25 0.86 -0.75 4.62 4.95 1spwA13 PHE 17 HB2 -0.00 -0.08 -0.08 -0.04 3.15 2.95 1spwA13 PHE 17 HB3 -0.08 -0.00 -0.09 -0.04 3.06 2.84 1spwA13 PHE 17 HD2 -0.08 0.15 -0.08 -0.04 7.28 7.23 1spwA13 PHE 17 HE2 0.02 0.03 0.05 -0.04 7.38 7.44 1spwA13 PHE 17 HZ 0.10 0.00 0.03 -0.04 7.32 7.41 1spwA13 GLU 18 H -0.05 0.06 0.07 -0.55 8.60 8.14 1spwA13 GLU 18 HA -0.01 0.26 0.95 -0.75 4.29 4.73 1spwA13 GLU 18 HB2 -0.13 0.02 -0.10 -0.04 2.09 1.85 1spwA13 GLU 18 HB3 -0.10 -0.06 0.11 -0.04 1.99 1.90 1spwA13 GLU 18 HG2 -0.04 -0.02 -0.05 -0.04 2.34 2.19 1spwA13 GLU 18 HG3 -0.03 0.03 0.08 -0.04 2.34 2.39 1spwA13 ASP 19 H -0.02 0.10 0.15 -0.55 8.40 8.08 1spwA13 ASP 19 HA 0.01 0.18 0.77 -0.75 4.63 4.83 1spwA13 ASP 19 HB2 -0.00 -0.03 0.19 -0.04 2.71 2.83 1spwA13 ASP 19 HB3 0.04 0.03 0.11 -0.04 2.70 2.84 1spwA13 LEU 20 H -0.02 0.28 0.02 -0.55 8.37 8.11 1spwA13 LEU 20 HA -0.17 0.18 0.93 -0.75 4.35 4.53 1spwA13 LEU 20 HB2 -0.13 -0.08 -0.20 -0.04 1.64 1.19 1spwA13 LEU 20 HB3 -0.09 0.03 0.11 -0.04 1.64 1.65 1spwA13 LEU 20 HG -0.39 0.04 -0.02 -0.04 1.64 1.23 1spwA13 LEU 20 HD13 -0.54 -0.02 -0.06 -0.04 0.93 0.26 1spwA13 LEU 20 HD23 -0.17 -0.00 0.02 -0.04 0.89 0.70 1spwA13 PRO 21 HA -0.01 0.08 0.28 -0.51 4.44 4.28 1spwA13 PRO 21 HB2 0.04 -0.05 -0.12 -0.04 2.28 2.11 1spwA13 PRO 21 HB3 0.02 0.04 0.07 -0.04 2.02 2.10 1spwA13 PRO 21 HG2 0.05 0.08 -0.02 -0.04 2.03 2.09 1spwA13 PRO 21 HG3 0.02 0.03 -0.03 -0.04 2.03 2.01 1spwA13 PRO 21 HD2 -0.06 0.10 0.08 -0.04 3.68 3.75 1spwA13 PRO 21 HD3 -0.01 0.18 -0.59 -0.04 3.65 3.19 1spwA13 ASP 22 H 0.00 0.16 0.03 -0.55 8.40 8.04 1spwA13 ASP 22 HA -0.02 0.27 0.91 -0.75 4.63 5.04 1spwA13 ASP 22 HB2 -0.01 0.02 0.22 -0.04 2.71 2.90 1spwA13 ASP 22 HB3 -0.01 0.05 0.06 -0.04 2.70 2.76 1spwA13 ASP 23 H 0.04 0.15 -0.52 -0.55 8.40 7.52 1spwA13 ASP 23 HA 0.01 0.10 0.38 -0.75 4.63 4.36 1spwA13 ASP 23 HB2 0.02 0.01 0.16 -0.04 2.71 2.85 1spwA13 ASP 23 HB3 0.01 0.14 0.11 -0.04 2.70 2.91 1spwA13 TRP 24 H 0.11 0.14 0.03 -0.55 7.97 7.70 1spwA13 TRP 24 HA -0.12 0.17 0.67 -0.75 4.62 4.59 1spwA13 TRP 24 HB2 -0.21 0.03 -0.01 -0.04 3.23 3.00 1spwA13 TRP 24 HB3 -0.33 -0.03 0.00 -0.04 3.23 2.83 1spwA13 TRP 24 HD1 -0.12 0.02 0.03 -0.04 7.22 7.12 1spwA13 TRP 24 HE1 -0.13 0.02 0.01 -0.04 10.20 10.06 1spwA13 TRP 24 HE3 -0.72 -0.02 -0.14 -0.04 7.59 6.66 1spwA13 TRP 24 HZ2 -0.11 0.02 -0.02 -0.04 7.44 7.29 1spwA13 TRP 24 HZ3 -0.97 -0.01 -0.11 -0.04 7.13 6.01 1spwA13 TRP 24 HH2 -0.26 -0.02 -0.06 -0.04 7.19 6.80 1spwA13 ALA 25 H -0.55 0.24 0.12 -0.55 8.40 7.67 1spwA13 ALA 25 HA -0.29 0.15 0.87 -0.75 4.34 4.31 1spwA13 ALA 25 HB3 -0.17 -0.01 -0.11 -0.04 1.41 1.08 1spwA13 CYS 26 H -0.19 0.70 -0.04 -0.55 8.50 8.42 1spwA13 CYS 26 HA -0.53 0.10 0.30 -0.75 4.58 3.70 1spwA13 CYS 26 HB2 0.22 0.15 0.08 -0.04 2.97 3.38 1spwA13 CYS 26 HB3 -0.10 -0.37 0.17 -0.04 2.97 2.63 1spwA13 PRO 27 HA -0.23 0.12 0.32 -0.51 4.44 4.15 1spwA13 PRO 27 HB2 -0.26 -0.02 -0.02 -0.04 2.28 1.94 1spwA13 PRO 27 HB3 -0.10 0.05 0.13 -0.04 2.02 2.05 1spwA13 PRO 27 HG2 0.01 0.00 0.07 -0.04 2.03 2.07 1spwA13 PRO 27 HG3 -0.22 0.08 0.13 -0.04 2.03 1.99 1spwA13 PRO 27 HD2 -0.54 -0.03 0.17 -0.04 3.68 3.24 1spwA13 PRO 27 HD3 -1.17 0.24 0.14 -0.04 3.65 2.82 1spwA13 VAL 28 H -0.40 -0.19 -0.84 -0.55 8.24 6.25 1spwA13 VAL 28 HA -0.18 0.20 0.58 -0.75 4.13 3.98 1spwA13 VAL 28 HB -0.26 -0.26 0.14 -0.04 2.12 1.70 1spwA13 VAL 28 HG13 -0.09 0.02 -0.04 -0.04 0.97 0.82 1spwA13 VAL 28 HG23 -0.50 0.01 -0.04 -0.04 0.95 0.38 1spwA13 CYS 29 H -0.14 -0.09 0.08 -0.55 8.50 7.81 1spwA13 CYS 29 HA -0.07 0.15 0.42 -0.75 4.58 4.32 1spwA13 CYS 29 HB2 -0.06 0.06 0.04 -0.04 2.97 2.98 1spwA13 CYS 29 HB3 -0.07 0.04 0.09 -0.04 2.97 3.00 1spwA13 GLY 30 H -0.13 -0.05 -0.02 -0.55 8.43 7.68 1spwA13 GLY 30 HA2 -0.16 0.17 -0.00 -0.51 4.01 3.52 1spwA13 GLY 30 HA3 -0.09 0.19 0.71 -0.51 4.01 4.31 1spwA13 ALA 31 H -0.06 -0.05 -0.12 -0.55 8.40 7.63 1spwA13 ALA 31 HA -0.03 0.09 0.33 -0.75 4.34 3.97 1spwA13 ALA 31 HB3 -0.01 0.00 0.11 -0.04 1.41 1.47 1spwA13 SER 32 H 0.00 0.06 0.19 -0.55 8.46 8.17 1spwA13 SER 32 HA -0.06 0.31 0.54 -0.75 4.49 4.52 1spwA13 SER 32 HB2 -0.00 -0.02 0.13 -0.04 3.95 4.02 1spwA13 SER 32 HB3 -0.01 0.11 0.11 -0.04 3.93 4.10 1spwA13 LYS 33 H -0.05 0.30 0.15 -0.55 8.42 8.26 1spwA13 LYS 33 HA -0.17 0.06 0.61 -0.75 4.32 4.07 1spwA13 LYS 33 HB2 -0.34 0.02 0.12 -0.04 1.87 1.63 1spwA13 LYS 33 HB3 -0.23 0.02 -0.03 -0.04 1.79 1.51 1spwA13 LYS 33 HG2 -0.02 -0.11 0.09 -0.04 1.46 1.38 1spwA13 LYS 33 HG3 -0.05 -0.03 0.01 -0.04 1.46 1.35 1spwA13 LYS 33 HD2 -0.18 0.02 0.06 -0.04 1.69 1.55 1spwA13 LYS 33 HD3 -0.12 0.02 0.01 -0.04 1.68 1.55 1spwA13 LYS 33 HE2 -0.04 -0.00 -0.04 -0.04 2.99 2.87 1spwA13 LYS 33 HE3 -0.03 -0.02 -0.10 -0.04 2.99 2.80 1spwA13 ASP 34 H 0.12 0.05 -0.78 -0.55 8.40 7.25 1spwA13 ASP 34 HA 0.07 0.30 0.82 -0.75 4.63 5.07 1spwA13 ASP 34 HB2 0.05 0.09 -0.04 -0.04 2.71 2.76 1spwA13 ASP 34 HB3 0.04 0.02 -0.02 -0.04 2.70 2.69 1spwA13 ALA 35 H 0.12 0.02 0.03 -0.55 8.40 8.03 1spwA13 ALA 35 HA 0.05 0.14 0.31 -0.75 4.34 4.09 1spwA13 ALA 35 HB3 -0.01 -0.04 0.04 -0.04 1.41 1.36 1spwA13 PHE 36 H 0.43 -0.10 -0.80 -0.55 8.34 7.32 1spwA13 PHE 36 HA 0.09 0.01 0.23 -0.75 4.62 4.19 1spwA13 PHE 36 HB2 0.04 0.07 -0.29 -0.04 3.15 2.93 1spwA13 PHE 36 HB3 0.19 0.04 -0.29 -0.04 3.06 2.96 1spwA13 PHE 36 HD2 0.11 0.01 -0.22 -0.04 7.28 7.14 1spwA13 PHE 36 HE2 0.04 0.08 -0.12 -0.04 7.38 7.35 1spwA13 PHE 36 HZ -0.06 -0.09 -0.05 -0.04 7.32 7.08 1spwA13 GLU 37 H 0.15 0.41 0.14 -0.55 8.60 8.75 1spwA13 GLU 37 HA 0.19 0.11 0.71 -0.75 4.29 4.54 1spwA13 GLU 37 HB2 0.07 0.10 -0.20 -0.04 2.09 2.01 1spwA13 GLU 37 HB3 0.05 0.03 -0.12 -0.04 1.99 1.91 1spwA13 GLU 37 HG2 0.05 -0.04 -0.01 -0.04 2.34 2.30 1spwA13 GLU 37 HG3 0.06 -0.06 0.08 -0.04 2.34 2.38 1spwA13 LYS 38 H 0.06 0.12 0.13 -0.55 8.42 8.17 1spwA13 LYS 38 HA -0.07 0.25 0.60 -0.75 4.32 4.35 1spwA13 LYS 38 HB2 -0.12 -0.00 0.16 -0.04 1.87 1.86 1spwA13 LYS 38 HB3 -0.02 -0.01 0.19 -0.04 1.79 1.91 1spwA13 LYS 38 HG2 -0.05 -0.01 -0.06 -0.04 1.46 1.31 1spwA13 LYS 38 HG3 -0.08 0.01 0.04 -0.04 1.46 1.39 1spwA13 LYS 38 HD2 -0.11 -0.08 0.09 -0.04 1.69 1.55 1spwA13 LYS 38 HD3 -0.20 0.02 0.08 -0.04 1.68 1.54 1spwA13 LYS 38 HE2 -0.06 -0.01 0.04 -0.04 2.99 2.93 1spwA13 LYS 38 HE3 -0.04 0.01 0.04 -0.04 2.99 2.96 1spwA13 GLN 39 H -0.01 0.19 0.19 -0.55 8.47 8.30 1spwA13 GLN 39 HA -0.01 0.22 0.67 -0.75 4.36 4.49 1spwA13 GLN 39 HB2 0.01 0.01 0.07 -0.04 2.15 2.19 1spwA13 GLN 39 HB3 -0.00 -0.01 0.06 -0.04 2.02 2.02 1spwA13 GLN 39 HG2 0.01 0.20 -0.59 -0.04 2.40 1.98 1spwA13 GLN 39 HG3 0.01 0.07 -0.17 -0.04 2.39 2.26 1spwA13 GLN 39 HE21 -0.00 0.05 0.08 -0.04 6.97 7.06 1spwA13 GLN 39 HE22 -0.00 -0.05 0.01 -0.04 7.69 7.62