============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TRP 11 1.040 42.938 -1.617 -2.543 -99.200 -91.000 TRP6 11 1.020 44.897 -0.310 -2.397 -99.200 -91.000 HIS 12 0.900 35.844 0.938 -2.816 -99.200 -91.000 PHE 24 1.000 15.543 5.278 -12.095 -99.200 -91.000 TYR 25 0.840 22.772 4.558 -16.370 -99.200 -91.000 TYR 35 0.840 23.577 12.391 -3.698 -99.200 -91.000 TYR 51 0.840 13.573 10.337 -11.698 -99.200 -91.000 PHE 58 1.000 7.899 19.738 -8.746 -99.200 -91.000 PHE 60 1.000 3.694 15.417 -9.279 -99.200 -91.000 HIS 67 0.900 -8.584 -1.855 -7.864 -99.200 -91.000 HIS 68 0.900 -1.082 0.866 -11.910 -99.200 -91.000 HIS 69 0.900 -6.721 6.404 -14.811 -99.200 -91.000 HIS 70 0.900 -0.539 4.770 -20.484 -99.200 -91.000 HIS 71 0.900 -2.360 9.707 -18.783 -99.200 -91.000 HIS 72 0.900 -7.965 8.507 -23.322 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dsmA11 MET 1 HA -0.00 -0.08 0.21 -0.75 4.52 3.90 2dsmA11 MET 1 HB2 -0.00 -0.02 0.04 -0.04 2.15 2.13 2dsmA11 MET 1 HB3 -0.00 -0.02 0.08 -0.04 2.03 2.05 2dsmA11 MET 1 HG2 -0.00 -0.02 -0.35 -0.04 2.63 2.22 2dsmA11 MET 1 HG3 -0.00 0.01 -0.09 -0.04 2.56 2.44 2dsmA11 MET 1 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.05 2dsmA11 VAL 2 H -0.00 0.14 0.11 -0.55 8.24 7.93 2dsmA11 VAL 2 HA -0.00 0.17 0.96 -0.75 4.13 4.50 2dsmA11 VAL 2 HB -0.01 0.06 0.03 -0.04 2.12 2.16 2dsmA11 VAL 2 HG13 -0.01 0.00 -0.08 -0.04 0.97 0.84 2dsmA11 VAL 2 HG23 -0.01 -0.01 0.02 -0.04 0.95 0.91 2dsmA11 GLU 3 H -0.00 0.14 0.14 -0.55 8.60 8.32 2dsmA11 GLU 3 HA -0.00 0.12 0.74 -0.75 4.29 4.39 2dsmA11 GLU 3 HB2 -0.00 0.00 0.04 -0.04 2.09 2.09 2dsmA11 GLU 3 HB3 -0.00 -0.03 0.04 -0.04 1.99 1.96 2dsmA11 GLU 3 HG2 -0.00 0.02 -0.13 -0.04 2.34 2.19 2dsmA11 GLU 3 HG3 -0.00 0.02 -0.11 -0.04 2.34 2.20 2dsmA11 ASN 4 H -0.01 0.06 0.11 -0.55 8.53 8.14 2dsmA11 ASN 4 HA -0.01 0.00 0.32 -0.75 4.76 4.32 2dsmA11 ASN 4 HB2 -0.01 0.20 -0.18 -0.04 2.88 2.85 2dsmA11 ASN 4 HB3 -0.01 0.07 0.08 -0.04 2.79 2.88 2dsmA11 ASN 4 HD21 -0.00 0.05 -0.13 -0.04 7.03 6.91 2dsmA11 ASN 4 HD22 -0.00 -0.02 -0.07 -0.04 7.74 7.61 2dsmA11 PRO 5 HA -0.01 0.01 0.57 -0.51 4.44 4.50 2dsmA11 PRO 5 HB2 -0.02 0.08 -0.02 -0.04 2.28 2.28 2dsmA11 PRO 5 HB3 -0.01 0.01 0.10 -0.04 2.02 2.07 2dsmA11 PRO 5 HG2 -0.01 0.03 0.11 -0.04 2.03 2.12 2dsmA11 PRO 5 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 2dsmA11 PRO 5 HD2 -0.01 0.07 0.21 -0.04 3.68 3.91 2dsmA11 PRO 5 HD3 -0.01 0.10 0.11 -0.04 3.65 3.81 2dsmA11 MET 6 H -0.02 0.06 0.13 -0.55 8.47 8.10 2dsmA11 MET 6 HA -0.02 0.04 0.21 -0.75 4.52 3.99 2dsmA11 MET 6 HB2 -0.03 -0.07 0.11 -0.04 2.15 2.12 2dsmA11 MET 6 HB3 -0.03 0.07 0.00 -0.04 2.03 2.03 2dsmA11 MET 6 HG2 -0.02 0.05 0.01 -0.04 2.63 2.63 2dsmA11 MET 6 HG3 -0.02 0.01 0.08 -0.04 2.56 2.59 2dsmA11 MET 6 HE3 -0.02 -0.01 0.01 -0.04 2.10 2.03 2dsmA11 VAL 7 H -0.03 0.07 0.15 -0.55 8.24 7.88 2dsmA11 VAL 7 HA -0.04 0.07 0.52 -0.75 4.13 3.94 2dsmA11 VAL 7 HB -0.04 -0.00 0.05 -0.04 2.12 2.09 2dsmA11 VAL 7 HG13 -0.03 0.04 0.08 -0.04 0.97 1.01 2dsmA11 VAL 7 HG23 -0.02 0.01 0.06 -0.04 0.95 0.96 2dsmA11 ILE 8 H -0.06 0.09 0.16 -0.55 8.25 7.89 2dsmA11 ILE 8 HA -0.11 0.10 0.58 -0.75 4.18 4.00 2dsmA11 ILE 8 HB -0.14 -0.10 0.06 -0.04 1.89 1.67 2dsmA11 ILE 8 HG12 -0.06 0.04 0.05 -0.04 1.49 1.47 2dsmA11 ILE 8 HG13 -0.06 -0.03 0.17 -0.04 1.21 1.24 2dsmA11 ILE 8 HG23 -0.07 0.02 0.05 -0.04 0.93 0.88 2dsmA11 ILE 8 HD13 -0.08 0.02 -0.07 -0.04 0.88 0.71 2dsmA11 ASN 9 H -0.23 0.12 0.15 -0.55 8.53 8.02 2dsmA11 ASN 9 HA -0.43 0.24 0.75 -0.75 4.76 4.57 2dsmA11 ASN 9 HB2 -0.27 -0.01 0.03 -0.04 2.88 2.59 2dsmA11 ASN 9 HB3 -0.45 -0.03 0.16 -0.04 2.79 2.43 2dsmA11 ASN 9 HD21 -0.13 -0.05 -0.11 -0.04 7.03 6.71 2dsmA11 ASN 9 HD22 -0.08 0.01 -0.14 -0.04 7.74 7.49 2dsmA11 ASN 10 H -0.34 0.08 -0.06 -0.55 8.53 7.67 2dsmA11 ASN 10 HA -0.67 0.11 0.66 -0.75 4.76 4.11 2dsmA11 ASN 10 HB2 -0.18 0.04 0.12 -0.04 2.88 2.82 2dsmA11 ASN 10 HB3 -0.17 0.01 -0.07 -0.04 2.79 2.52 2dsmA11 ASN 10 HD21 -0.15 -0.00 -0.06 -0.04 7.03 6.78 2dsmA11 ASN 10 HD22 -0.13 0.04 -0.05 -0.04 7.74 7.56 2dsmA11 TRP 11 H -1.45 0.23 0.11 -0.55 7.97 6.32 2dsmA11 TRP 11 HA -0.16 0.11 0.38 -0.75 4.62 4.19 2dsmA11 TRP 11 HB2 -0.00 -0.11 0.10 -0.04 3.23 3.18 2dsmA11 TRP 11 HB3 -0.05 0.06 0.07 -0.04 3.23 3.27 2dsmA11 TRP 11 HD1 0.01 -0.13 0.12 -0.04 7.22 7.18 2dsmA11 TRP 11 HE1 0.00 0.00 0.07 -0.04 10.20 10.24 2dsmA11 TRP 11 HE3 -0.03 -0.01 -0.05 -0.04 7.59 7.45 2dsmA11 TRP 11 HZ2 -0.00 -0.02 0.05 -0.04 7.44 7.42 2dsmA11 TRP 11 HZ3 -0.01 -0.00 -0.02 -0.04 7.13 7.06 2dsmA11 TRP 11 HH2 -0.01 -0.01 0.02 -0.04 7.19 7.16 2dsmA11 HIS 12 H 0.33 -0.02 0.01 -0.55 8.41 8.17 2dsmA11 HIS 12 HA 0.06 0.21 0.48 -0.75 4.63 4.62 2dsmA11 HIS 12 HB2 0.12 -0.09 0.02 -0.04 3.26 3.27 2dsmA11 HIS 12 HB3 0.06 0.09 -0.06 -0.04 3.20 3.25 2dsmA11 HIS 12 HD2 0.04 -0.00 0.07 -0.04 6.97 7.03 2dsmA11 HIS 12 HE1 0.06 -0.03 -0.04 -0.04 7.75 7.69 2dsmA11 ASP 13 H 0.29 0.11 0.12 -0.55 8.40 8.37 2dsmA11 ASP 13 HA 0.16 0.06 0.41 -0.75 4.63 4.51 2dsmA11 ASP 13 HB2 0.07 -0.06 -0.10 -0.04 2.71 2.57 2dsmA11 ASP 13 HB3 0.05 0.00 0.15 -0.04 2.70 2.85 2dsmA11 LYS 14 H 0.06 0.23 0.39 -0.55 8.42 8.54 2dsmA11 LYS 14 HA 0.04 0.19 0.66 -0.75 4.32 4.45 2dsmA11 LYS 14 HB2 0.03 -0.01 -0.18 -0.04 1.87 1.67 2dsmA11 LYS 14 HB3 0.02 -0.01 0.04 -0.04 1.79 1.80 2dsmA11 LYS 14 HG2 0.02 -0.02 0.14 -0.04 1.46 1.55 2dsmA11 LYS 14 HG3 0.02 0.04 0.09 -0.04 1.46 1.57 2dsmA11 LYS 14 HD2 0.02 0.00 -0.01 -0.04 1.69 1.66 2dsmA11 LYS 14 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 2dsmA11 LYS 14 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2dsmA11 LYS 14 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 2dsmA11 LEU 15 H 0.07 0.52 0.15 -0.55 8.37 8.57 2dsmA11 LEU 15 HA 0.03 0.04 0.67 -0.75 4.35 4.33 2dsmA11 LEU 15 HB2 0.03 -0.03 0.13 -0.04 1.64 1.73 2dsmA11 LEU 15 HB3 0.08 0.04 0.15 -0.04 1.64 1.87 2dsmA11 LEU 15 HG 0.04 0.04 -0.17 -0.04 1.64 1.51 2dsmA11 LEU 15 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 2dsmA11 LEU 15 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 2dsmA11 THR 16 H 0.02 0.08 0.06 -0.55 8.28 7.89 2dsmA11 THR 16 HA 0.01 0.22 0.62 -0.75 4.39 4.50 2dsmA11 THR 16 HB 0.00 -0.03 0.19 -0.04 4.32 4.44 2dsmA11 THR 16 HG23 0.01 0.05 -0.08 -0.04 1.22 1.16 2dsmA11 GLU 17 H 0.01 0.17 0.08 -0.55 8.60 8.31 2dsmA11 GLU 17 HA 0.01 0.05 0.48 -0.75 4.29 4.07 2dsmA11 GLU 17 HB2 -0.00 0.00 0.22 -0.04 2.09 2.27 2dsmA11 GLU 17 HB3 -0.00 0.09 0.06 -0.04 1.99 2.09 2dsmA11 GLU 17 HG2 -0.01 0.12 -0.01 -0.04 2.34 2.40 2dsmA11 GLU 17 HG3 -0.00 -0.09 0.01 -0.04 2.34 2.21 2dsmA11 THR 18 H 0.02 0.30 0.27 -0.55 8.28 8.33 2dsmA11 THR 18 HA 0.01 0.21 0.87 -0.75 4.39 4.72 2dsmA11 THR 18 HB 0.01 0.04 0.01 -0.04 4.32 4.34 2dsmA11 THR 18 HG23 0.01 0.01 -0.07 -0.04 1.22 1.13 2dsmA11 ASP 19 H 0.02 0.01 0.20 -0.55 8.40 8.08 2dsmA11 ASP 19 HA 0.00 0.20 0.50 -0.75 4.63 4.58 2dsmA11 ASP 19 HB2 0.01 0.00 0.18 -0.04 2.71 2.86 2dsmA11 ASP 19 HB3 0.01 0.10 -0.10 -0.04 2.70 2.67 2dsmA11 VAL 20 H 0.01 -0.05 0.11 -0.55 8.24 7.76 2dsmA11 VAL 20 HA -0.01 0.17 0.69 -0.75 4.13 4.22 2dsmA11 VAL 20 HB -0.00 -0.03 0.09 -0.04 2.12 2.14 2dsmA11 VAL 20 HG13 -0.03 0.01 -0.15 -0.04 0.97 0.76 2dsmA11 VAL 20 HG23 0.05 -0.04 0.05 -0.04 0.95 0.97 2dsmA11 GLN 21 H -0.07 0.46 0.31 -0.55 8.47 8.63 2dsmA11 GLN 21 HA -0.05 0.18 0.85 -0.75 4.36 4.59 2dsmA11 GLN 21 HB2 -0.11 0.00 0.03 -0.04 2.15 2.03 2dsmA11 GLN 21 HB3 -0.07 0.05 -0.08 -0.04 2.02 1.88 2dsmA11 GLN 21 HG2 -0.14 0.09 0.02 -0.04 2.40 2.33 2dsmA11 GLN 21 HG3 -0.25 -0.01 -0.02 -0.04 2.39 2.06 2dsmA11 GLN 21 HE21 -0.05 -0.03 -0.12 -0.04 6.97 6.73 2dsmA11 GLN 21 HE22 -0.08 0.05 -0.11 -0.04 7.69 7.52 2dsmA11 ILE 22 H -0.05 0.27 0.17 -0.55 8.25 8.09 2dsmA11 ILE 22 HA -0.05 -0.08 1.02 -0.75 4.18 4.31 2dsmA11 ILE 22 HB -0.02 0.12 0.06 -0.04 1.89 2.00 2dsmA11 ILE 22 HG12 -0.04 -0.01 -0.15 -0.04 1.49 1.25 2dsmA11 ILE 22 HG13 -0.03 0.03 -0.24 -0.04 1.21 0.93 2dsmA11 ILE 22 HG23 -0.01 0.01 0.03 -0.04 0.93 0.92 2dsmA11 ILE 22 HD13 -0.03 0.03 -0.07 -0.04 0.88 0.77 2dsmA11 ASP 23 H 0.00 -0.12 0.10 -0.55 8.40 7.84 2dsmA11 ASP 23 HA 0.03 0.31 0.53 -0.75 4.63 4.74 2dsmA11 ASP 23 HB2 0.09 -0.17 0.09 -0.04 2.71 2.68 2dsmA11 ASP 23 HB3 0.02 0.14 -0.06 -0.04 2.70 2.76 2dsmA11 PHE 24 H 0.22 0.13 0.37 -0.55 8.34 8.51 2dsmA11 PHE 24 HA 0.04 0.18 0.44 -0.75 4.62 4.52 2dsmA11 PHE 24 HB2 0.01 0.15 0.14 -0.04 3.15 3.41 2dsmA11 PHE 24 HB3 0.11 -0.14 0.13 -0.04 3.06 3.12 2dsmA11 PHE 24 HD2 0.15 -0.03 -0.05 -0.04 7.28 7.31 2dsmA11 PHE 24 HE2 0.13 0.02 -0.02 -0.04 7.38 7.47 2dsmA11 PHE 24 HZ 0.10 0.03 -0.01 -0.04 7.32 7.39 2dsmA11 TYR 25 H 0.25 -0.19 -0.17 -0.55 8.29 7.63 2dsmA11 TYR 25 HA -0.05 0.26 0.56 -0.75 4.56 4.58 2dsmA11 TYR 25 HB2 0.10 -0.08 0.08 -0.04 3.06 3.12 2dsmA11 TYR 25 HB3 0.03 -0.13 0.02 -0.04 2.98 2.86 2dsmA11 TYR 25 HD2 0.05 -0.02 -0.12 -0.04 7.15 7.02 2dsmA11 TYR 25 HE2 0.03 0.04 -0.03 -0.04 6.85 6.85 2dsmA11 GLY 26 H 0.09 -0.18 -0.15 -0.55 8.43 7.64 2dsmA11 GLY 26 HA2 -0.01 0.03 0.26 -0.51 4.01 3.78 2dsmA11 GLY 26 HA3 -0.05 0.33 0.84 -0.51 4.01 4.62 2dsmA11 ASP 27 H 0.11 -0.18 0.07 -0.55 8.40 7.85 2dsmA11 ASP 27 HA 0.08 0.25 0.46 -0.75 4.63 4.68 2dsmA11 ASP 27 HB2 0.14 -0.08 0.02 -0.04 2.71 2.75 2dsmA11 ASP 27 HB3 0.05 -0.05 -0.00 -0.04 2.70 2.66 2dsmA11 GLU 28 H 0.01 -0.21 -0.23 -0.55 8.60 7.63 2dsmA11 GLU 28 HA -0.03 -0.00 0.42 -0.75 4.29 3.92 2dsmA11 GLU 28 HB2 -0.03 0.02 -0.15 -0.04 2.09 1.89 2dsmA11 GLU 28 HB3 -0.02 0.19 0.36 -0.04 1.99 2.48 2dsmA11 GLU 28 HG2 -0.03 -0.00 -0.24 -0.04 2.34 2.02 2dsmA11 GLU 28 HG3 -0.05 -0.01 -0.07 -0.04 2.34 2.17 2dsmA11 VAL 29 H -0.07 0.74 0.35 -0.55 8.24 8.71 2dsmA11 VAL 29 HA -0.05 0.12 0.88 -0.75 4.13 4.33 2dsmA11 VAL 29 HB -0.27 0.04 -0.14 -0.04 2.12 1.72 2dsmA11 VAL 29 HG13 -0.46 0.02 -0.28 -0.04 0.97 0.21 2dsmA11 VAL 29 HG23 -0.08 -0.09 -0.26 -0.04 0.95 0.49 2dsmA11 THR 30 H -0.02 0.14 0.14 -0.55 8.28 7.99 2dsmA11 THR 30 HA -0.02 0.28 0.94 -0.75 4.39 4.84 2dsmA11 THR 30 HB 0.03 0.08 0.15 -0.04 4.32 4.54 2dsmA11 THR 30 HG23 0.03 0.03 -0.11 -0.04 1.22 1.12 2dsmA11 PRO 31 HA 0.08 0.12 0.42 -0.51 4.44 4.55 2dsmA11 PRO 31 HB2 0.04 0.02 -0.01 -0.04 2.28 2.29 2dsmA11 PRO 31 HB3 0.04 0.05 0.14 -0.04 2.02 2.21 2dsmA11 PRO 31 HG2 0.03 0.04 0.09 -0.04 2.03 2.14 2dsmA11 PRO 31 HG3 0.03 0.11 0.12 -0.04 2.03 2.24 2dsmA11 PRO 31 HD2 0.03 0.08 0.20 -0.04 3.68 3.95 2dsmA11 PRO 31 HD3 0.01 0.25 0.26 -0.04 3.65 4.12 2dsmA11 VAL 32 H 0.04 -0.04 -0.71 -0.55 8.24 6.98 2dsmA11 VAL 32 HA 0.04 0.21 0.71 -0.75 4.13 4.34 2dsmA11 VAL 32 HB 0.03 -0.02 -0.03 -0.04 2.12 2.07 2dsmA11 VAL 32 HG13 0.03 0.00 0.08 -0.04 0.97 1.04 2dsmA11 VAL 32 HG23 0.03 0.00 -0.07 -0.04 0.95 0.87 2dsmA11 ASP 33 H 0.06 0.56 -0.19 -0.55 8.40 8.29 2dsmA11 ASP 33 HA 0.05 0.16 0.91 -0.75 4.63 4.99 2dsmA11 ASP 33 HB2 0.03 0.04 0.14 -0.04 2.71 2.88 2dsmA11 ASP 33 HB3 0.05 -0.03 0.06 -0.04 2.70 2.74 2dsmA11 ASP 34 H 0.06 0.12 0.17 -0.55 8.40 8.20 2dsmA11 ASP 34 HA 0.07 0.21 0.70 -0.75 4.63 4.86 2dsmA11 ASP 34 HB2 0.03 0.04 0.12 -0.04 2.71 2.86 2dsmA11 ASP 34 HB3 0.02 -0.11 0.07 -0.04 2.70 2.64 2dsmA11 TYR 35 H -0.08 0.37 0.24 -0.55 8.29 8.26 2dsmA11 TYR 35 HA -0.02 -0.06 0.84 -0.75 4.56 4.57 2dsmA11 TYR 35 HB2 -0.02 0.01 -0.19 -0.04 3.06 2.82 2dsmA11 TYR 35 HB3 -0.01 -0.03 -0.41 -0.04 2.98 2.49 2dsmA11 TYR 35 HD2 -0.02 0.08 -0.27 -0.04 7.15 6.90 2dsmA11 TYR 35 HE2 -0.01 0.04 -0.14 -0.04 6.85 6.70 2dsmA11 VAL 36 H 0.06 0.71 0.32 -0.55 8.24 8.78 2dsmA11 VAL 36 HA -0.20 0.22 0.88 -0.75 4.13 4.27 2dsmA11 VAL 36 HB -0.07 -0.04 0.01 -0.04 2.12 1.98 2dsmA11 VAL 36 HG13 -0.11 0.01 -0.14 -0.04 0.97 0.68 2dsmA11 VAL 36 HG23 -0.10 0.00 -0.18 -0.04 0.95 0.63 2dsmA11 ILE 37 H -0.10 0.23 0.11 -0.55 8.25 7.95 2dsmA11 ILE 37 HA -0.03 0.29 1.11 -0.75 4.18 4.79 2dsmA11 ILE 37 HB -0.02 0.01 0.08 -0.04 1.89 1.92 2dsmA11 ILE 37 HG12 0.15 -0.01 -0.25 -0.04 1.49 1.34 2dsmA11 ILE 37 HG13 0.16 -0.06 -0.36 -0.04 1.21 0.92 2dsmA11 ILE 37 HG23 -0.01 -0.01 -0.38 -0.04 0.93 0.49 2dsmA11 ILE 37 HD13 0.17 0.02 -0.15 -0.04 0.88 0.88 2dsmA11 ASP 38 H -0.16 0.64 0.12 -0.55 8.40 8.45 2dsmA11 ASP 38 HA -0.11 0.26 0.88 -0.75 4.63 4.89 2dsmA11 ASP 38 HB2 -0.45 -0.01 0.10 -0.04 2.71 2.31 2dsmA11 ASP 38 HB3 -0.08 0.07 -0.04 -0.04 2.70 2.61 2dsmA11 GLY 39 H -0.06 0.28 0.03 -0.55 8.43 8.14 2dsmA11 GLY 39 HA2 -0.03 0.06 0.34 -0.51 4.01 3.87 2dsmA11 GLY 39 HA3 -0.02 0.10 0.30 -0.51 4.01 3.88 2dsmA11 GLY 40 H -0.02 0.08 -0.20 -0.55 8.43 7.74 2dsmA11 GLY 40 HA2 0.00 0.00 0.26 -0.51 4.01 3.76 2dsmA11 GLY 40 HA3 0.00 0.20 0.58 -0.51 4.01 4.29 2dsmA11 GLU 41 H -0.03 0.30 -0.87 -0.55 8.60 7.46 2dsmA11 GLU 41 HA 0.03 0.15 0.74 -0.75 4.29 4.45 2dsmA11 GLU 41 HB2 -0.09 0.13 0.04 -0.04 2.09 2.13 2dsmA11 GLU 41 HB3 0.02 -0.02 -0.05 -0.04 1.99 1.89 2dsmA11 GLU 41 HG2 0.04 0.10 -0.09 -0.04 2.34 2.34 2dsmA11 GLU 41 HG3 0.10 -0.01 -0.02 -0.04 2.34 2.36 2dsmA11 ILE 42 H 0.03 0.23 0.14 -0.55 8.25 8.10 2dsmA11 ILE 42 HA 0.06 0.17 0.70 -0.75 4.18 4.35 2dsmA11 ILE 42 HB 0.00 0.13 0.16 -0.04 1.89 2.14 2dsmA11 ILE 42 HG12 0.07 0.00 -0.16 -0.04 1.49 1.36 2dsmA11 ILE 42 HG13 0.02 0.05 -0.09 -0.04 1.21 1.14 2dsmA11 ILE 42 HG23 -0.03 -0.05 -0.30 -0.04 0.93 0.51 2dsmA11 ILE 42 HD13 -0.07 0.02 -0.04 -0.04 0.88 0.76 2dsmA11 ILE 43 H 0.03 0.90 0.36 -0.55 8.25 8.99 2dsmA11 ILE 43 HA 0.09 -0.24 0.91 -0.75 4.18 4.18 2dsmA11 ILE 43 HB -0.13 0.02 0.07 -0.04 1.89 1.82 2dsmA11 ILE 43 HG12 -0.86 0.03 -0.08 -0.04 1.49 0.54 2dsmA11 ILE 43 HG13 -0.24 0.09 -0.36 -0.04 1.21 0.65 2dsmA11 ILE 43 HG23 0.08 0.03 -0.09 -0.04 0.93 0.91 2dsmA11 ILE 43 HD13 -0.53 0.04 -0.16 -0.04 0.88 0.19 2dsmA11 LEU 44 H 0.09 -0.04 0.16 -0.55 8.37 8.04 2dsmA11 LEU 44 HA 0.12 0.24 0.65 -0.75 4.35 4.60 2dsmA11 LEU 44 HB2 0.05 -0.05 0.13 -0.04 1.64 1.73 2dsmA11 LEU 44 HB3 0.03 -0.12 0.15 -0.04 1.64 1.67 2dsmA11 LEU 44 HG 0.03 -0.07 0.10 -0.04 1.64 1.66 2dsmA11 LEU 44 HD13 0.05 0.06 -0.02 -0.04 0.93 0.98 2dsmA11 LEU 44 HD23 -0.00 0.02 0.02 -0.04 0.89 0.89 2dsmA11 ARG 45 H 0.06 0.78 0.37 -0.55 8.46 9.13 2dsmA11 ARG 45 HA 0.01 0.03 0.20 -0.75 4.34 3.84 2dsmA11 ARG 45 HB2 0.02 0.10 0.03 -0.04 1.90 2.01 2dsmA11 ARG 45 HB3 0.00 0.05 0.04 -0.04 1.80 1.84 2dsmA11 ARG 45 HG2 0.00 -0.10 -0.33 -0.04 1.67 1.20 2dsmA11 ARG 45 HG3 -0.01 0.03 -0.18 -0.04 1.67 1.46 2dsmA11 ARG 45 HD2 -0.02 -0.07 -0.08 -0.04 3.22 3.01 2dsmA11 ARG 45 HD3 -0.05 0.06 -0.16 -0.04 3.22 3.03 2dsmA11 GLU 46 H 0.00 -0.02 -0.70 -0.55 8.60 7.33 2dsmA11 GLU 46 HA -0.02 0.19 0.58 -0.75 4.29 4.29 2dsmA11 GLU 46 HB2 -0.07 -0.13 0.10 -0.04 2.09 1.96 2dsmA11 GLU 46 HB3 -0.09 0.08 0.01 -0.04 1.99 1.95 2dsmA11 GLU 46 HG2 -0.01 -0.06 0.01 -0.04 2.34 2.23 2dsmA11 GLU 46 HG3 -0.04 0.05 0.03 -0.04 2.34 2.33 2dsmA11 ASN 47 H -0.02 0.14 0.03 -0.55 8.53 8.14 2dsmA11 ASN 47 HA 0.00 0.22 0.68 -0.75 4.76 4.92 2dsmA11 ASN 47 HB2 0.07 -0.07 0.08 -0.04 2.88 2.92 2dsmA11 ASN 47 HB3 0.13 0.03 0.13 -0.04 2.79 3.05 2dsmA11 ASN 47 HD21 -0.34 -0.13 0.03 -0.04 7.03 6.56 2dsmA11 ASN 47 HD22 -0.88 0.10 -0.03 -0.04 7.74 6.89 2dsmA11 LEU 48 H 0.03 0.26 -0.41 -0.55 8.37 7.70 2dsmA11 LEU 48 HA 0.06 0.01 0.31 -0.75 4.35 3.98 2dsmA11 LEU 48 HB2 0.01 0.17 -0.34 -0.04 1.64 1.44 2dsmA11 LEU 48 HB3 0.01 0.10 -0.09 -0.04 1.64 1.61 2dsmA11 LEU 48 HG -0.03 0.00 -0.11 -0.04 1.64 1.45 2dsmA11 LEU 48 HD13 -0.02 0.01 -0.22 -0.04 0.93 0.66 2dsmA11 LEU 48 HD23 -0.07 -0.03 -0.03 -0.04 0.89 0.71 2dsmA11 GLU 49 H 0.03 0.25 -0.49 -0.55 8.60 7.84 2dsmA11 GLU 49 HA 0.02 0.09 0.32 -0.75 4.29 3.96 2dsmA11 GLU 49 HB2 0.02 -0.01 0.04 -0.04 2.09 2.10 2dsmA11 GLU 49 HB3 0.02 0.04 0.00 -0.04 1.99 2.01 2dsmA11 GLU 49 HG2 0.01 0.05 0.03 -0.04 2.34 2.39 2dsmA11 GLU 49 HG3 0.00 0.05 0.07 -0.04 2.34 2.42 2dsmA11 ARG 50 H 0.05 0.20 -0.25 -0.55 8.46 7.91 2dsmA11 ARG 50 HA 0.03 0.09 0.40 -0.75 4.34 4.10 2dsmA11 ARG 50 HB2 0.05 0.01 0.10 -0.04 1.90 2.02 2dsmA11 ARG 50 HB3 0.09 0.17 0.16 -0.04 1.80 2.17 2dsmA11 ARG 50 HG2 0.07 0.01 -0.00 -0.04 1.67 1.70 2dsmA11 ARG 50 HG3 0.02 -0.00 -0.22 -0.04 1.67 1.43 2dsmA11 ARG 50 HD2 0.01 0.03 -0.01 -0.04 3.22 3.21 2dsmA11 ARG 50 HD3 0.00 -0.07 0.11 -0.04 3.22 3.22 2dsmA11 TYR 51 H 0.15 0.27 -0.27 -0.55 8.29 7.88 2dsmA11 TYR 51 HA -0.05 0.07 0.36 -0.75 4.56 4.19 2dsmA11 TYR 51 HB2 -0.07 0.01 0.10 -0.04 3.06 3.06 2dsmA11 TYR 51 HB3 -0.07 0.06 0.02 -0.04 2.98 2.95 2dsmA11 TYR 51 HD2 -0.23 -0.08 -0.06 -0.04 7.15 6.74 2dsmA11 TYR 51 HE2 -0.75 0.03 -0.06 -0.04 6.85 6.03 2dsmA11 LEU 52 H 0.10 0.59 -0.22 -0.55 8.37 8.29 2dsmA11 LEU 52 HA 0.06 -0.21 0.51 -0.75 4.35 3.96 2dsmA11 LEU 52 HB2 0.03 0.15 0.11 -0.04 1.64 1.88 2dsmA11 LEU 52 HB3 0.01 0.03 0.01 -0.04 1.64 1.65 2dsmA11 LEU 52 HG 0.01 0.10 -0.05 -0.04 1.64 1.66 2dsmA11 LEU 52 HD13 -0.02 -0.00 -0.08 -0.04 0.93 0.79 2dsmA11 LEU 52 HD23 -0.04 -0.03 -0.13 -0.04 0.89 0.64 2dsmA11 ARG 53 H 0.03 0.30 -0.34 -0.55 8.46 7.90 2dsmA11 ARG 53 HA 0.03 0.08 0.47 -0.75 4.34 4.16 2dsmA11 ARG 53 HB2 0.02 0.02 0.12 -0.04 1.90 2.02 2dsmA11 ARG 53 HB3 0.01 0.03 0.10 -0.04 1.80 1.90 2dsmA11 ARG 53 HG2 0.02 0.03 -0.02 -0.04 1.67 1.65 2dsmA11 ARG 53 HG3 0.02 -0.02 0.03 -0.04 1.67 1.66 2dsmA11 ARG 53 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 2dsmA11 ARG 53 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.15 2dsmA11 GLU 54 H -0.02 0.30 -0.07 -0.55 8.60 8.27 2dsmA11 GLU 54 HA 0.01 0.17 0.62 -0.75 4.29 4.33 2dsmA11 GLU 54 HB2 -0.11 -0.01 0.09 -0.04 2.09 2.02 2dsmA11 GLU 54 HB3 -0.04 -0.00 0.03 -0.04 1.99 1.94 2dsmA11 GLU 54 HG2 -0.00 0.03 -0.05 -0.04 2.34 2.28 2dsmA11 GLU 54 HG3 -0.01 -0.02 -0.04 -0.04 2.34 2.23 2dsmA11 GLN 55 H -0.03 0.38 0.04 -0.55 8.47 8.32 2dsmA11 GLN 55 HA 0.13 0.20 0.88 -0.75 4.36 4.81 2dsmA11 GLN 55 HB2 -0.21 -0.05 0.04 -0.04 2.15 1.88 2dsmA11 GLN 55 HB3 0.15 -0.04 0.14 -0.04 2.02 2.23 2dsmA11 GLN 55 HG2 0.33 -0.13 -0.24 -0.04 2.40 2.32 2dsmA11 GLN 55 HG3 0.19 0.18 -0.31 -0.04 2.39 2.41 2dsmA11 GLN 55 HE21 0.29 -0.03 -0.08 -0.04 6.97 7.11 2dsmA11 GLN 55 HE22 0.12 0.00 -0.03 -0.04 7.69 7.73 2dsmA11 LEU 56 H 0.09 0.33 0.25 -0.55 8.37 8.49 2dsmA11 LEU 56 HA 0.01 -0.04 0.42 -0.75 4.35 3.98 2dsmA11 LEU 56 HB2 0.14 0.20 -0.22 -0.04 1.64 1.72 2dsmA11 LEU 56 HB3 0.32 0.17 0.28 -0.04 1.64 2.38 2dsmA11 LEU 56 HG -0.05 -0.11 0.21 -0.04 1.64 1.65 2dsmA11 LEU 56 HD13 0.02 -0.00 0.05 -0.04 0.93 0.96 2dsmA11 LEU 56 HD23 0.29 -0.01 0.04 -0.04 0.89 1.18 2dsmA11 GLY 57 H 0.02 0.06 -0.20 -0.55 8.43 7.77 2dsmA11 GLY 57 HA2 -0.15 -0.07 0.25 -0.51 4.01 3.53 2dsmA11 GLY 57 HA3 -0.38 0.16 0.40 -0.51 4.01 3.69 2dsmA11 PHE 58 H -0.61 0.44 -0.72 -0.55 8.34 6.89 2dsmA11 PHE 58 HA -0.20 -0.00 0.49 -0.75 4.62 4.15 2dsmA11 PHE 58 HB2 -0.39 0.07 0.02 -0.04 3.15 2.81 2dsmA11 PHE 58 HB3 -0.62 -0.02 -0.03 -0.04 3.06 2.35 2dsmA11 PHE 58 HD2 0.04 0.07 0.04 -0.04 7.28 7.38 2dsmA11 PHE 58 HE2 0.04 -0.03 0.05 -0.04 7.38 7.40 2dsmA11 PHE 58 HZ 0.03 -0.05 0.04 -0.04 7.32 7.30 2dsmA11 GLU 59 H -0.11 0.14 0.13 -0.55 8.60 8.20 2dsmA11 GLU 59 HA 0.04 0.12 0.57 -0.75 4.29 4.27 2dsmA11 GLU 59 HB2 -0.01 0.01 -0.26 -0.04 2.09 1.80 2dsmA11 GLU 59 HB3 -0.04 -0.06 0.16 -0.04 1.99 2.01 2dsmA11 GLU 59 HG2 0.02 0.11 0.02 -0.04 2.34 2.44 2dsmA11 GLU 59 HG3 0.02 -0.07 -0.19 -0.04 2.34 2.06 2dsmA11 PHE 60 H 0.17 0.27 0.09 -0.55 8.34 8.32 2dsmA11 PHE 60 HA 0.04 0.10 0.57 -0.75 4.62 4.58 2dsmA11 PHE 60 HB2 0.04 0.01 0.20 -0.04 3.15 3.36 2dsmA11 PHE 60 HB3 0.02 0.03 0.08 -0.04 3.06 3.15 2dsmA11 PHE 60 HD2 0.05 0.06 0.02 -0.04 7.28 7.38 2dsmA11 PHE 60 HE2 0.02 0.04 -0.00 -0.04 7.38 7.40 2dsmA11 PHE 60 HZ -0.27 -0.02 -0.02 -0.04 7.32 6.97 2dsmA11 LYS 61 H 0.07 0.30 0.14 -0.55 8.42 8.38 2dsmA11 LYS 61 HA 0.07 0.13 0.75 -0.75 4.32 4.51 2dsmA11 LYS 61 HB2 0.03 0.00 0.04 -0.04 1.87 1.90 2dsmA11 LYS 61 HB3 0.03 0.02 0.15 -0.04 1.79 1.94 2dsmA11 LYS 61 HG2 0.03 0.02 -0.11 -0.04 1.46 1.37 2dsmA11 LYS 61 HG3 0.02 0.01 0.01 -0.04 1.46 1.46 2dsmA11 LYS 61 HD2 0.03 -0.01 0.01 -0.04 1.69 1.69 2dsmA11 LYS 61 HD3 0.06 0.03 -0.13 -0.04 1.68 1.59 2dsmA11 LYS 61 HE2 0.05 0.00 -0.07 -0.04 2.99 2.93 2dsmA11 LYS 61 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 2dsmA11 ASN 62 H 0.02 0.21 0.15 -0.55 8.53 8.37 2dsmA11 ASN 62 HA 0.04 0.19 0.52 -0.75 4.76 4.76 2dsmA11 ASN 62 HB2 0.01 -0.02 -0.02 -0.04 2.88 2.81 2dsmA11 ASN 62 HB3 0.02 -0.13 0.18 -0.04 2.79 2.82 2dsmA11 ASN 62 HD21 0.03 -0.09 0.10 -0.04 7.03 7.03 2dsmA11 ASN 62 HD22 0.01 0.03 -0.01 -0.04 7.74 7.73 2dsmA11 ALA 63 H 0.02 0.18 0.12 -0.55 8.40 8.18 2dsmA11 ALA 63 HA 0.01 0.12 0.53 -0.75 4.34 4.24 2dsmA11 ALA 63 HB3 0.01 0.03 0.06 -0.04 1.41 1.46 2dsmA11 GLN 64 H 0.01 0.07 -0.15 -0.55 8.47 7.86 2dsmA11 GLN 64 HA -0.02 0.06 0.19 -0.75 4.36 3.84 2dsmA11 GLN 64 HB2 -0.09 0.04 -0.24 -0.04 2.15 1.82 2dsmA11 GLN 64 HB3 -0.07 0.11 0.13 -0.04 2.02 2.15 2dsmA11 GLN 64 HG2 -0.25 -0.24 -0.07 -0.04 2.40 1.80 2dsmA11 GLN 64 HG3 -0.61 0.02 -0.08 -0.04 2.39 1.67 2dsmA11 GLN 64 HE21 -0.25 -0.05 -0.03 -0.04 6.97 6.60 2dsmA11 GLN 64 HE22 -0.12 0.04 -0.02 -0.04 7.69 7.55 2dsmA11 LEU 65 H -0.03 0.39 0.36 -0.55 8.37 8.55 2dsmA11 LEU 65 HA -0.00 0.06 0.33 -0.75 4.35 3.98 2dsmA11 LEU 65 HB2 -0.01 0.04 -0.22 -0.04 1.64 1.41 2dsmA11 LEU 65 HB3 0.01 0.13 -0.19 -0.04 1.64 1.54 2dsmA11 LEU 65 HG -0.05 0.00 0.16 -0.04 1.64 1.71 2dsmA11 LEU 65 HD13 -0.02 -0.00 0.04 -0.04 0.93 0.91 2dsmA11 LEU 65 HD23 -0.08 -0.00 -0.01 -0.04 0.89 0.75 2dsmA11 GLU 66 H -0.03 0.03 -0.37 -0.55 8.60 7.69 2dsmA11 GLU 66 HA 0.10 -0.02 0.21 -0.75 4.29 3.83 2dsmA11 GLU 66 HB2 0.14 0.24 0.06 -0.04 2.09 2.49 2dsmA11 GLU 66 HB3 0.11 -0.02 0.19 -0.04 1.99 2.24 2dsmA11 GLU 66 HG2 0.04 -0.01 0.00 -0.04 2.34 2.33 2dsmA11 GLU 66 HG3 0.03 -0.06 -0.23 -0.04 2.34 2.05 2dsmA11 HIS 67 H 0.21 0.54 -0.73 -0.55 8.41 7.88 2dsmA11 HIS 67 HA 0.10 0.13 0.84 -0.75 4.63 4.95 2dsmA11 HIS 67 HB2 0.05 0.07 0.07 -0.04 3.26 3.41 2dsmA11 HIS 67 HB3 0.06 -0.08 0.12 -0.04 3.20 3.27 2dsmA11 HIS 67 HD2 0.04 0.09 -0.31 -0.04 6.97 6.74 2dsmA11 HIS 67 HE1 0.02 -0.04 -0.01 -0.04 7.75 7.68 2dsmA11 HIS 68 H 0.23 0.29 -0.14 -0.55 8.41 8.24 2dsmA11 HIS 68 HA 0.04 0.16 0.88 -0.75 4.63 4.95 2dsmA11 HIS 68 HB2 -0.05 0.08 -0.03 -0.04 3.26 3.22 2dsmA11 HIS 68 HB3 0.01 -0.05 -0.18 -0.04 3.20 2.93 2dsmA11 HIS 68 HD2 0.02 -0.02 -0.29 -0.04 6.97 6.64 2dsmA11 HIS 68 HE1 0.00 0.02 -0.07 -0.04 7.75 7.65 2dsmA11 HIS 69 H -0.12 0.21 0.11 -0.55 8.41 8.06 2dsmA11 HIS 69 HA -0.13 0.17 0.93 -0.75 4.63 4.84 2dsmA11 HIS 69 HB2 -0.06 -0.06 -0.06 -0.04 3.26 3.04 2dsmA11 HIS 69 HB3 -0.05 0.03 -0.09 -0.04 3.20 3.05 2dsmA11 HIS 69 HD2 -0.01 -0.00 0.00 -0.04 6.97 6.91 2dsmA11 HIS 69 HE1 -0.08 0.02 -0.04 -0.04 7.75 7.61 2dsmA11 HIS 70 H 0.06 0.11 0.07 -0.55 8.41 8.11 2dsmA11 HIS 70 HA -0.18 0.13 0.47 -0.75 4.63 4.30 2dsmA11 HIS 70 HB2 -0.06 0.05 0.11 -0.04 3.26 3.33 2dsmA11 HIS 70 HB3 0.01 -0.18 0.18 -0.04 3.20 3.16 2dsmA11 HIS 70 HD2 -0.02 0.03 0.02 -0.04 6.97 6.95 2dsmA11 HIS 70 HE1 0.07 0.02 -0.02 -0.04 7.75 7.78 2dsmA11 HIS 71 H 0.10 -0.02 -0.08 -0.55 8.41 7.87 2dsmA11 HIS 71 HA 0.00 0.14 0.35 -0.75 4.63 4.37 2dsmA11 HIS 71 HB2 -0.38 -0.10 -0.13 -0.04 3.26 2.61 2dsmA11 HIS 71 HB3 -0.16 0.02 -0.05 -0.04 3.20 2.97 2dsmA11 HIS 71 HD2 -0.08 -0.06 0.07 -0.04 6.97 6.85 2dsmA11 HIS 71 HE1 -0.11 -0.02 0.03 -0.04 7.75 7.60 2dsmA11 HIS 72 H 0.15 0.19 0.03 -0.55 8.41 8.24 2dsmA11 HIS 72 HA 0.05 0.29 0.68 -0.75 4.63 4.90 2dsmA11 HIS 72 HB2 0.04 -0.00 0.05 -0.04 3.26 3.32 2dsmA11 HIS 72 HB3 0.03 0.04 0.07 -0.04 3.20 3.29 2dsmA11 HIS 72 HD2 -0.02 -0.02 -0.11 -0.04 6.97 6.77 2dsmA11 HIS 72 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.69