============================================================================= 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 5.780 3.832 5.616 -99.200 -91.000 TYR 11 0.840 5.634 15.467 5.864 -99.200 -91.000 TYR 13 0.840 9.393 8.974 4.334 -99.200 -91.000 PHE 17 1.000 14.466 10.969 2.948 -99.200 -91.000 TRP 24 1.040 11.439 9.922 10.528 -99.200 -91.000 TRP6 24 1.020 9.824 10.170 8.841 -99.200 -91.000 PHE 36 1.000 4.268 9.606 9.818 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1spwA5 MET 1 HA -0.06 -0.15 0.18 -0.75 4.52 3.73 1spwA5 MET 1 HB2 0.08 0.03 0.06 -0.04 2.15 2.28 1spwA5 MET 1 HB3 0.20 -0.03 -0.11 -0.04 2.03 2.05 1spwA5 MET 1 HG2 0.27 -0.03 -0.04 -0.04 2.63 2.80 1spwA5 MET 1 HG3 0.24 -0.02 0.00 -0.04 2.56 2.74 1spwA5 MET 1 HE3 0.04 -0.00 -0.02 -0.04 2.10 2.08 1spwA5 ASP 2 H -0.25 -0.04 0.08 -0.55 8.40 7.64 1spwA5 ASP 2 HA -0.05 0.30 1.04 -0.75 4.63 5.17 1spwA5 ASP 2 HB2 -0.07 0.03 -0.00 -0.04 2.71 2.63 1spwA5 ASP 2 HB3 -0.10 -0.13 0.17 -0.04 2.70 2.60 1spwA5 ILE 3 H -0.26 0.14 0.24 -0.55 8.25 7.82 1spwA5 ILE 3 HA -0.02 0.23 0.69 -0.75 4.18 4.33 1spwA5 ILE 3 HB -0.06 -0.13 0.04 -0.04 1.89 1.70 1spwA5 ILE 3 HG12 -0.02 0.14 0.20 -0.04 1.49 1.76 1spwA5 ILE 3 HG13 -0.04 0.09 -0.44 -0.04 1.21 0.78 1spwA5 ILE 3 HG23 0.02 -0.02 -0.06 -0.04 0.93 0.82 1spwA5 ILE 3 HD13 -0.02 -0.01 -0.00 -0.04 0.88 0.80 1spwA5 TYR 4 H 0.27 0.33 0.03 -0.55 8.29 8.38 1spwA5 TYR 4 HA 0.22 0.22 0.80 -0.75 4.56 5.04 1spwA5 TYR 4 HB2 0.42 -0.04 0.03 -0.04 3.06 3.43 1spwA5 TYR 4 HB3 0.44 0.00 -0.10 -0.04 2.98 3.28 1spwA5 TYR 4 HD2 0.25 -0.01 -0.22 -0.04 7.15 7.13 1spwA5 TYR 4 HE2 0.06 0.04 -0.11 -0.04 6.85 6.79 1spwA5 VAL 5 H 0.18 0.44 0.09 -0.55 8.24 8.40 1spwA5 VAL 5 HA 0.10 0.17 1.05 -0.75 4.13 4.70 1spwA5 VAL 5 HB 0.02 0.02 0.09 -0.04 2.12 2.21 1spwA5 VAL 5 HG13 -0.02 -0.01 -0.06 -0.04 0.97 0.85 1spwA5 VAL 5 HG23 0.04 -0.05 -0.08 -0.04 0.95 0.82 1spwA5 CYS 6 H -0.21 0.30 0.07 -0.55 8.50 8.11 1spwA5 CYS 6 HA -1.17 0.11 0.36 -0.75 4.58 3.13 1spwA5 CYS 6 HB2 -0.75 0.11 0.10 -0.04 2.97 2.39 1spwA5 CYS 6 HB3 -0.22 -0.36 0.19 -0.04 2.97 2.53 1spwA5 THR 7 H -0.25 0.23 0.07 -0.55 8.28 7.78 1spwA5 THR 7 HA -0.08 0.23 0.82 -0.75 4.39 4.61 1spwA5 THR 7 HB -0.03 -0.01 0.19 -0.04 4.32 4.43 1spwA5 THR 7 HG23 -0.04 -0.01 0.03 -0.04 1.22 1.16 1spwA5 VAL 8 H -0.14 -0.25 -0.16 -0.55 8.24 7.15 1spwA5 VAL 8 HA -0.04 0.33 0.94 -0.75 4.13 4.61 1spwA5 VAL 8 HB -0.08 -0.19 0.11 -0.04 2.12 1.92 1spwA5 VAL 8 HG13 -0.03 0.02 -0.07 -0.04 0.97 0.84 1spwA5 VAL 8 HG23 -0.04 0.02 -0.10 -0.04 0.95 0.80 1spwA5 CYS 9 H -0.08 -0.21 0.11 -0.55 8.50 7.77 1spwA5 CYS 9 HA -0.02 0.35 0.89 -0.75 4.58 5.05 1spwA5 CYS 9 HB2 -0.01 0.12 0.06 -0.04 2.97 3.10 1spwA5 CYS 9 HB3 -0.04 0.07 0.05 -0.04 2.97 3.01 1spwA5 GLY 10 H -0.06 -0.25 -0.07 -0.55 8.43 7.51 1spwA5 GLY 10 HA2 -0.04 0.40 0.31 -0.51 4.01 4.17 1spwA5 GLY 10 HA3 -0.00 0.18 0.61 -0.51 4.01 4.29 1spwA5 TYR 11 H 0.08 -0.26 -0.02 -0.55 8.29 7.54 1spwA5 TYR 11 HA 0.02 0.14 0.33 -0.75 4.56 4.30 1spwA5 TYR 11 HB2 -0.01 -0.07 0.11 -0.04 3.06 3.05 1spwA5 TYR 11 HB3 -0.01 -0.13 0.07 -0.04 2.98 2.87 1spwA5 TYR 11 HD2 0.15 -0.02 -0.01 -0.04 7.15 7.23 1spwA5 TYR 11 HE2 0.17 0.02 0.00 -0.04 6.85 7.00 1spwA5 GLU 12 H -0.85 0.20 0.21 -0.55 8.60 7.60 1spwA5 GLU 12 HA -0.06 0.16 1.07 -0.75 4.29 4.71 1spwA5 GLU 12 HB2 -0.13 -0.03 0.10 -0.04 2.09 1.99 1spwA5 GLU 12 HB3 -0.09 0.05 -0.04 -0.04 1.99 1.87 1spwA5 GLU 12 HG2 -0.01 -0.03 0.06 -0.04 2.34 2.31 1spwA5 GLU 12 HG3 -0.03 0.13 -0.11 -0.04 2.34 2.30 1spwA5 TYR 13 H 0.18 0.28 0.18 -0.55 8.29 8.38 1spwA5 TYR 13 HA 0.03 0.18 0.91 -0.75 4.56 4.93 1spwA5 TYR 13 HB2 0.44 -0.04 -0.01 -0.04 3.06 3.42 1spwA5 TYR 13 HB3 0.34 -0.01 0.16 -0.04 2.98 3.42 1spwA5 TYR 13 HD2 0.35 -0.00 -0.08 -0.04 7.15 7.38 1spwA5 TYR 13 HE2 -0.37 0.02 -0.10 -0.04 6.85 6.36 1spwA5 ASP 14 H -0.96 0.17 0.01 -0.55 8.40 7.06 1spwA5 ASP 14 HA -0.13 0.26 0.95 -0.75 4.63 4.95 1spwA5 ASP 14 HB2 -0.09 -0.03 -0.12 -0.04 2.71 2.42 1spwA5 ASP 14 HB3 -0.12 -0.01 0.14 -0.04 2.70 2.68 1spwA5 PRO 15 HA 0.16 -0.08 0.24 -0.51 4.44 4.24 1spwA5 PRO 15 HB2 0.04 0.14 0.05 -0.04 2.28 2.46 1spwA5 PRO 15 HB3 0.17 0.00 -0.07 -0.04 2.02 2.08 1spwA5 PRO 15 HG2 0.03 0.18 -0.59 -0.04 2.03 1.61 1spwA5 PRO 15 HG3 0.41 -0.08 -0.27 -0.04 2.03 2.05 1spwA5 PRO 15 HD2 -0.02 0.34 0.15 -0.04 3.68 4.10 1spwA5 PRO 15 HD3 0.15 -0.07 -0.28 -0.04 3.65 3.41 1spwA5 ALA 16 H 0.16 -0.01 0.10 -0.55 8.40 8.10 1spwA5 ALA 16 HA 0.03 0.04 0.43 -0.75 4.34 4.08 1spwA5 ALA 16 HB3 -0.05 0.07 0.07 -0.04 1.41 1.46 1spwA5 PHE 17 H 0.17 0.21 0.15 -0.55 8.34 8.32 1spwA5 PHE 17 HA -0.01 0.22 0.67 -0.75 4.62 4.75 1spwA5 PHE 17 HB2 0.02 -0.07 -0.08 -0.04 3.15 2.99 1spwA5 PHE 17 HB3 -0.02 -0.11 0.09 -0.04 3.06 2.98 1spwA5 PHE 17 HD2 -0.02 -0.16 -0.25 -0.04 7.28 6.81 1spwA5 PHE 17 HE2 0.03 -0.00 0.01 -0.04 7.38 7.38 1spwA5 PHE 17 HZ 0.13 -0.01 0.02 -0.04 7.32 7.42 1spwA5 GLU 18 H 0.21 0.19 0.02 -0.55 8.60 8.48 1spwA5 GLU 18 HA 0.04 0.20 0.82 -0.75 4.29 4.58 1spwA5 GLU 18 HB2 0.01 0.06 -0.10 -0.04 2.09 2.01 1spwA5 GLU 18 HB3 0.03 0.00 0.12 -0.04 1.99 2.10 1spwA5 GLU 18 HG2 0.01 -0.01 0.06 -0.04 2.34 2.36 1spwA5 GLU 18 HG3 0.01 0.02 0.05 -0.04 2.34 2.38 1spwA5 ASP 19 H 0.01 0.13 -0.24 -0.55 8.40 7.75 1spwA5 ASP 19 HA -0.03 0.06 0.36 -0.75 4.63 4.27 1spwA5 ASP 19 HB2 0.06 -0.04 -0.39 -0.04 2.71 2.30 1spwA5 ASP 19 HB3 -0.02 -0.01 0.12 -0.04 2.70 2.76 1spwA5 LEU 20 H -0.10 0.19 -0.06 -0.55 8.37 7.86 1spwA5 LEU 20 HA -0.39 0.21 0.85 -0.75 4.35 4.26 1spwA5 LEU 20 HB2 -0.23 -0.10 -0.20 -0.04 1.64 1.07 1spwA5 LEU 20 HB3 -0.17 0.02 0.14 -0.04 1.64 1.58 1spwA5 LEU 20 HG -0.70 0.03 0.03 -0.04 1.64 0.96 1spwA5 LEU 20 HD13 -0.34 -0.01 -0.06 -0.04 0.93 0.48 1spwA5 LEU 20 HD23 -0.28 0.03 -0.09 -0.04 0.89 0.51 1spwA5 PRO 21 HA -0.05 0.15 0.50 -0.51 4.44 4.53 1spwA5 PRO 21 HB2 -0.01 0.02 -0.04 -0.04 2.28 2.21 1spwA5 PRO 21 HB3 -0.02 0.05 0.01 -0.04 2.02 2.02 1spwA5 PRO 21 HG2 0.03 -0.01 -0.23 -0.04 2.03 1.78 1spwA5 PRO 21 HG3 0.01 0.10 -0.08 -0.04 2.03 2.01 1spwA5 PRO 21 HD2 -0.20 0.11 0.04 -0.04 3.68 3.59 1spwA5 PRO 21 HD3 -0.12 0.11 -0.37 -0.04 3.65 3.23 1spwA5 ASP 22 H -0.02 0.18 0.04 -0.55 8.40 8.05 1spwA5 ASP 22 HA -0.04 0.18 0.69 -0.75 4.63 4.71 1spwA5 ASP 22 HB2 -0.01 0.01 0.22 -0.04 2.71 2.89 1spwA5 ASP 22 HB3 -0.02 0.04 0.09 -0.04 2.70 2.77 1spwA5 ASP 23 H 0.01 0.31 -0.62 -0.55 8.40 7.56 1spwA5 ASP 23 HA 0.01 0.04 0.35 -0.75 4.63 4.27 1spwA5 ASP 23 HB2 0.01 0.09 -0.39 -0.04 2.71 2.37 1spwA5 ASP 23 HB3 0.02 -0.01 0.06 -0.04 2.70 2.73 1spwA5 TRP 24 H 0.09 0.12 0.12 -0.55 7.97 7.76 1spwA5 TRP 24 HA -0.15 0.23 0.84 -0.75 4.62 4.78 1spwA5 TRP 24 HB2 -0.25 0.05 0.03 -0.04 3.23 3.03 1spwA5 TRP 24 HB3 -0.37 -0.05 0.03 -0.04 3.23 2.80 1spwA5 TRP 24 HD1 -0.16 0.03 0.04 -0.04 7.22 7.09 1spwA5 TRP 24 HE1 -0.18 0.02 0.01 -0.04 10.20 10.01 1spwA5 TRP 24 HE3 -0.87 -0.04 -0.14 -0.04 7.59 6.50 1spwA5 TRP 24 HZ2 -0.22 0.02 -0.02 -0.04 7.44 7.18 1spwA5 TRP 24 HZ3 -0.92 -0.03 -0.12 -0.04 7.13 6.02 1spwA5 TRP 24 HH2 -0.33 -0.02 -0.06 -0.04 7.19 6.74 1spwA5 ALA 25 H -0.57 0.27 0.11 -0.55 8.40 7.66 1spwA5 ALA 25 HA -0.25 0.28 0.92 -0.75 4.34 4.54 1spwA5 ALA 25 HB3 -0.17 -0.00 -0.22 -0.04 1.41 0.98 1spwA5 CYS 26 H -0.16 0.40 0.07 -0.55 8.50 8.26 1spwA5 CYS 26 HA -0.47 0.14 0.34 -0.75 4.58 3.83 1spwA5 CYS 26 HB2 0.10 0.13 0.12 -0.04 2.97 3.28 1spwA5 CYS 26 HB3 -0.12 -0.37 0.10 -0.04 2.97 2.54 1spwA5 PRO 27 HA -0.24 0.18 0.42 -0.51 4.44 4.28 1spwA5 PRO 27 HB2 -0.19 0.05 0.11 -0.04 2.28 2.21 1spwA5 PRO 27 HB3 -0.19 0.06 0.14 -0.04 2.02 1.98 1spwA5 PRO 27 HG2 -1.04 -0.02 -0.02 -0.04 2.03 0.90 1spwA5 PRO 27 HG3 -0.16 0.08 0.06 -0.04 2.03 1.96 1spwA5 PRO 27 HD2 -0.44 -0.06 0.21 -0.04 3.68 3.35 1spwA5 PRO 27 HD3 -0.64 0.24 0.19 -0.04 3.65 3.39 1spwA5 VAL 28 H -0.32 -0.21 -0.71 -0.55 8.24 6.45 1spwA5 VAL 28 HA -0.17 0.32 0.87 -0.75 4.13 4.40 1spwA5 VAL 28 HB -0.23 -0.28 0.15 -0.04 2.12 1.72 1spwA5 VAL 28 HG13 -0.08 0.04 -0.06 -0.04 0.97 0.82 1spwA5 VAL 28 HG23 -0.53 0.04 -0.17 -0.04 0.95 0.25 1spwA5 CYS 29 H -0.12 -0.00 0.07 -0.55 8.50 7.90 1spwA5 CYS 29 HA -0.06 0.14 0.30 -0.75 4.58 4.20 1spwA5 CYS 29 HB2 -0.05 0.12 -0.02 -0.04 2.97 2.98 1spwA5 CYS 29 HB3 -0.06 -0.00 0.07 -0.04 2.97 2.94 1spwA5 GLY 30 H -0.12 -0.19 -0.35 -0.55 8.43 7.22 1spwA5 GLY 30 HA2 -0.14 0.35 0.17 -0.51 4.01 3.88 1spwA5 GLY 30 HA3 -0.09 0.18 0.54 -0.51 4.01 4.12 1spwA5 ALA 31 H -0.06 -0.18 0.01 -0.55 8.40 7.62 1spwA5 ALA 31 HA -0.03 0.24 0.69 -0.75 4.34 4.48 1spwA5 ALA 31 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.36 1spwA5 SER 32 H -0.00 0.13 0.11 -0.55 8.46 8.15 1spwA5 SER 32 HA -0.04 0.12 0.40 -0.75 4.49 4.22 1spwA5 SER 32 HB2 0.00 -0.06 0.06 -0.04 3.95 3.91 1spwA5 SER 32 HB3 -0.01 0.05 0.08 -0.04 3.93 4.01 1spwA5 LYS 33 H -0.02 0.26 0.22 -0.55 8.42 8.33 1spwA5 LYS 33 HA -0.06 -0.03 0.30 -0.75 4.32 3.78 1spwA5 LYS 33 HB2 0.00 0.01 0.26 -0.04 1.87 2.10 1spwA5 LYS 33 HB3 0.00 -0.07 0.13 -0.04 1.79 1.81 1spwA5 LYS 33 HG2 -0.11 -0.06 -0.00 -0.04 1.46 1.24 1spwA5 LYS 33 HG3 -0.11 0.01 0.01 -0.04 1.46 1.33 1spwA5 LYS 33 HD2 -0.02 -0.00 -0.07 -0.04 1.69 1.56 1spwA5 LYS 33 HD3 0.03 -0.03 -0.33 -0.04 1.68 1.31 1spwA5 LYS 33 HE2 -0.09 -0.01 -0.07 -0.04 2.99 2.78 1spwA5 LYS 33 HE3 -0.13 0.03 -0.05 -0.04 2.99 2.80 1spwA5 ASP 34 H 0.04 0.03 -0.28 -0.55 8.40 7.64 1spwA5 ASP 34 HA 0.08 0.00 0.32 -0.75 4.63 4.28 1spwA5 ASP 34 HB2 0.04 0.05 0.04 -0.04 2.71 2.80 1spwA5 ASP 34 HB3 0.04 0.01 0.07 -0.04 2.70 2.78 1spwA5 ALA 35 H 0.17 0.10 0.37 -0.55 8.40 8.50 1spwA5 ALA 35 HA 0.06 0.01 0.33 -0.75 4.34 3.99 1spwA5 ALA 35 HB3 0.05 -0.01 -0.09 -0.04 1.41 1.31 1spwA5 PHE 36 H 0.47 0.54 0.30 -0.55 8.34 9.11 1spwA5 PHE 36 HA 0.10 0.12 0.53 -0.75 4.62 4.62 1spwA5 PHE 36 HB2 0.08 0.03 0.10 -0.04 3.15 3.33 1spwA5 PHE 36 HB3 0.21 -0.01 -0.16 -0.04 3.06 3.06 1spwA5 PHE 36 HD2 0.15 0.18 -0.21 -0.04 7.28 7.36 1spwA5 PHE 36 HE2 0.10 0.03 -0.17 -0.04 7.38 7.30 1spwA5 PHE 36 HZ -0.07 -0.09 -0.07 -0.04 7.32 7.05 1spwA5 GLU 37 H 0.16 0.46 0.25 -0.55 8.60 8.93 1spwA5 GLU 37 HA 0.19 0.10 0.79 -0.75 4.29 4.61 1spwA5 GLU 37 HB2 0.07 0.03 -0.18 -0.04 2.09 1.97 1spwA5 GLU 37 HB3 0.06 0.11 -0.03 -0.04 1.99 2.08 1spwA5 GLU 37 HG2 0.05 0.03 0.05 -0.04 2.34 2.42 1spwA5 GLU 37 HG3 0.09 -0.08 0.18 -0.04 2.34 2.50 1spwA5 LYS 38 H 0.08 0.10 0.17 -0.55 8.42 8.21 1spwA5 LYS 38 HA -0.10 0.24 0.57 -0.75 4.32 4.27 1spwA5 LYS 38 HB2 -0.06 -0.01 0.18 -0.04 1.87 1.94 1spwA5 LYS 38 HB3 -0.01 0.01 0.14 -0.04 1.79 1.90 1spwA5 LYS 38 HG2 -0.06 0.01 0.01 -0.04 1.46 1.37 1spwA5 LYS 38 HG3 -0.12 -0.09 0.13 -0.04 1.46 1.33 1spwA5 LYS 38 HD2 -0.03 -0.00 0.02 -0.04 1.69 1.64 1spwA5 LYS 38 HD3 -0.02 0.02 -0.07 -0.04 1.68 1.57 1spwA5 LYS 38 HE2 -0.05 -0.04 0.01 -0.04 2.99 2.87 1spwA5 LYS 38 HE3 -0.03 0.01 0.00 -0.04 2.99 2.92 1spwA5 GLN 39 H -0.05 0.10 0.15 -0.55 8.47 8.13 1spwA5 GLN 39 HA -0.01 0.23 0.62 -0.75 4.36 4.44 1spwA5 GLN 39 HB2 0.01 0.16 -0.16 -0.04 2.15 2.12 1spwA5 GLN 39 HB3 0.01 -0.06 0.03 -0.04 2.02 1.95 1spwA5 GLN 39 HG2 -0.00 -0.01 0.07 -0.04 2.40 2.41 1spwA5 GLN 39 HG3 -0.00 0.04 0.02 -0.04 2.39 2.41 1spwA5 GLN 39 HE21 -0.00 0.01 0.01 -0.04 6.97 6.94 1spwA5 GLN 39 HE22 -0.00 -0.00 0.01 -0.04 7.69 7.65