============================================================================= 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 33.843 4.899 23.383 -99.200 -91.000 TRP6 11 1.020 33.255 3.154 24.859 -99.200 -91.000 HIS 12 0.900 36.869 3.386 15.818 -99.200 -91.000 PHE 24 1.000 17.459 5.232 -14.428 -99.200 -91.000 TYR 25 0.840 21.932 8.007 -16.642 -99.200 -91.000 TYR 35 0.840 22.922 12.700 -3.808 -99.200 -91.000 TYR 51 0.840 15.649 9.037 -14.336 -99.200 -91.000 PHE 58 1.000 9.082 15.490 -8.166 -99.200 -91.000 PHE 60 1.000 3.326 13.067 -9.188 -99.200 -91.000 HIS 67 0.900 -13.221 9.228 -7.835 -99.200 -91.000 HIS 68 0.900 -9.625 7.987 -13.708 -99.200 -91.000 HIS 69 0.900 -15.662 2.098 -12.230 -99.200 -91.000 HIS 70 0.900 -19.875 4.841 -16.927 -99.200 -91.000 HIS 71 0.900 -14.600 9.242 -20.807 -99.200 -91.000 HIS 72 0.900 -14.932 10.924 -12.103 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dsmA13 MET 1 HA 0.00 -0.02 0.16 -0.75 4.52 3.92 2dsmA13 MET 1 HB2 0.00 0.02 0.07 -0.04 2.15 2.20 2dsmA13 MET 1 HB3 0.00 -0.18 0.13 -0.04 2.03 1.94 2dsmA13 MET 1 HG2 0.00 0.01 -0.01 -0.04 2.63 2.59 2dsmA13 MET 1 HG3 0.00 -0.01 -0.01 -0.04 2.56 2.51 2dsmA13 MET 1 HE3 0.00 -0.00 -0.05 -0.04 2.10 2.01 2dsmA13 VAL 2 H 0.00 0.12 0.10 -0.55 8.24 7.91 2dsmA13 VAL 2 HA 0.00 0.06 0.44 -0.75 4.13 3.87 2dsmA13 VAL 2 HB 0.00 -0.01 0.08 -0.04 2.12 2.15 2dsmA13 VAL 2 HG13 0.00 -0.01 0.05 -0.04 0.97 0.97 2dsmA13 VAL 2 HG23 0.00 0.01 -0.02 -0.04 0.95 0.90 2dsmA13 GLU 3 H 0.00 0.21 -0.23 -0.55 8.60 8.04 2dsmA13 GLU 3 HA 0.01 0.12 0.51 -0.75 4.29 4.18 2dsmA13 GLU 3 HB2 0.01 -0.03 -0.17 -0.04 2.09 1.85 2dsmA13 GLU 3 HB3 0.01 -0.02 -0.10 -0.04 1.99 1.84 2dsmA13 GLU 3 HG2 0.01 -0.04 -0.05 -0.04 2.34 2.22 2dsmA13 GLU 3 HG3 0.01 0.03 -0.05 -0.04 2.34 2.29 2dsmA13 ASN 4 H 0.01 0.12 0.02 -0.55 8.53 8.13 2dsmA13 ASN 4 HA 0.01 0.28 0.82 -0.75 4.76 5.11 2dsmA13 ASN 4 HB2 0.01 0.04 0.00 -0.04 2.88 2.89 2dsmA13 ASN 4 HB3 0.01 -0.07 0.09 -0.04 2.79 2.78 2dsmA13 ASN 4 HD21 0.01 -0.04 -0.08 -0.04 7.03 6.87 2dsmA13 ASN 4 HD22 0.01 -0.01 -0.09 -0.04 7.74 7.60 2dsmA13 PRO 5 HA 0.01 0.01 0.44 -0.51 4.44 4.39 2dsmA13 PRO 5 HB2 0.01 -0.01 0.08 -0.04 2.28 2.32 2dsmA13 PRO 5 HB3 0.01 0.02 0.03 -0.04 2.02 2.04 2dsmA13 PRO 5 HG2 0.01 0.02 0.09 -0.04 2.03 2.10 2dsmA13 PRO 5 HG3 0.01 0.04 0.04 -0.04 2.03 2.08 2dsmA13 PRO 5 HD2 0.01 0.05 0.21 -0.04 3.68 3.91 2dsmA13 PRO 5 HD3 0.01 0.50 0.29 -0.04 3.65 4.40 2dsmA13 MET 6 H 0.01 0.15 0.18 -0.55 8.47 8.26 2dsmA13 MET 6 HA 0.01 0.06 0.36 -0.75 4.52 4.21 2dsmA13 MET 6 HB2 0.02 -0.01 0.24 -0.04 2.15 2.36 2dsmA13 MET 6 HB3 0.02 -0.01 0.06 -0.04 2.03 2.07 2dsmA13 MET 6 HG2 0.02 -0.02 0.05 -0.04 2.63 2.64 2dsmA13 MET 6 HG3 0.02 0.07 0.04 -0.04 2.56 2.65 2dsmA13 MET 6 HE3 0.01 0.00 0.04 -0.04 2.10 2.12 2dsmA13 VAL 7 H 0.01 0.33 0.23 -0.55 8.24 8.26 2dsmA13 VAL 7 HA 0.02 0.14 0.68 -0.75 4.13 4.22 2dsmA13 VAL 7 HB 0.01 -0.01 0.22 -0.04 2.12 2.29 2dsmA13 VAL 7 HG13 0.01 -0.01 0.04 -0.04 0.97 0.97 2dsmA13 VAL 7 HG23 0.01 0.08 -0.01 -0.04 0.95 1.00 2dsmA13 ILE 8 H 0.03 0.51 -0.41 -0.55 8.25 7.82 2dsmA13 ILE 8 HA 0.05 0.15 0.86 -0.75 4.18 4.48 2dsmA13 ILE 8 HB 0.05 0.08 0.00 -0.04 1.89 1.99 2dsmA13 ILE 8 HG12 0.03 -0.09 -0.16 -0.04 1.49 1.23 2dsmA13 ILE 8 HG13 0.04 0.02 -0.21 -0.04 1.21 1.03 2dsmA13 ILE 8 HG23 0.02 -0.02 -0.20 -0.04 0.93 0.69 2dsmA13 ILE 8 HD13 0.03 0.00 -0.08 -0.04 0.88 0.79 2dsmA13 ASN 9 H 0.11 0.12 0.13 -0.55 8.53 8.35 2dsmA13 ASN 9 HA 0.01 0.16 0.84 -0.75 4.76 5.02 2dsmA13 ASN 9 HB2 0.06 -0.00 0.03 -0.04 2.88 2.93 2dsmA13 ASN 9 HB3 0.08 0.03 0.06 -0.04 2.79 2.91 2dsmA13 ASN 9 HD21 0.02 -0.02 -0.03 -0.04 7.03 6.96 2dsmA13 ASN 9 HD22 -0.08 -0.03 -0.04 -0.04 7.74 7.56 2dsmA13 ASN 10 H -0.05 0.06 0.11 -0.55 8.53 8.11 2dsmA13 ASN 10 HA 0.11 0.10 0.25 -0.75 4.76 4.46 2dsmA13 ASN 10 HB2 0.02 0.02 0.13 -0.04 2.88 3.01 2dsmA13 ASN 10 HB3 0.02 0.06 0.02 -0.04 2.79 2.85 2dsmA13 ASN 10 HD21 0.02 0.02 0.04 -0.04 7.03 7.07 2dsmA13 ASN 10 HD22 0.01 0.01 0.04 -0.04 7.74 7.76 2dsmA13 TRP 11 H 0.46 0.08 0.12 -0.55 7.97 8.09 2dsmA13 TRP 11 HA 0.01 0.03 0.31 -0.75 4.62 4.22 2dsmA13 TRP 11 HB2 -0.03 -0.02 0.16 -0.04 3.23 3.30 2dsmA13 TRP 11 HB3 0.00 0.01 -0.04 -0.04 3.23 3.16 2dsmA13 TRP 11 HD1 -0.01 -0.06 0.09 -0.04 7.22 7.20 2dsmA13 TRP 11 HE1 0.01 0.02 0.01 -0.04 10.20 10.20 2dsmA13 TRP 11 HE3 0.01 -0.02 -0.04 -0.04 7.59 7.50 2dsmA13 TRP 11 HZ2 0.01 0.01 0.00 -0.04 7.44 7.42 2dsmA13 TRP 11 HZ3 0.01 0.01 -0.01 -0.04 7.13 7.10 2dsmA13 TRP 11 HH2 0.01 0.01 -0.00 -0.04 7.19 7.16 2dsmA13 HIS 12 H 0.16 0.15 0.09 -0.55 8.41 8.26 2dsmA13 HIS 12 HA 0.07 0.11 0.61 -0.75 4.63 4.66 2dsmA13 HIS 12 HB2 -0.02 0.01 0.20 -0.04 3.26 3.41 2dsmA13 HIS 12 HB3 0.01 -0.05 0.09 -0.04 3.20 3.21 2dsmA13 HIS 12 HD2 -0.06 -0.07 0.01 -0.04 6.97 6.80 2dsmA13 HIS 12 HE1 0.01 -0.06 -0.02 -0.04 7.75 7.64 2dsmA13 ASP 13 H 0.15 0.40 -0.24 -0.55 8.40 8.16 2dsmA13 ASP 13 HA 0.14 0.08 0.43 -0.75 4.63 4.53 2dsmA13 ASP 13 HB2 0.18 -0.00 0.03 -0.04 2.71 2.87 2dsmA13 ASP 13 HB3 0.09 -0.07 0.11 -0.04 2.70 2.79 2dsmA13 LYS 14 H 0.07 0.12 -0.13 -0.55 8.42 7.93 2dsmA13 LYS 14 HA 0.05 0.03 0.26 -0.75 4.32 3.92 2dsmA13 LYS 14 HB2 0.04 0.18 -0.09 -0.04 1.87 1.96 2dsmA13 LYS 14 HB3 0.04 -0.02 0.06 -0.04 1.79 1.82 2dsmA13 LYS 14 HG2 0.03 0.03 -0.24 -0.04 1.46 1.24 2dsmA13 LYS 14 HG3 0.03 -0.01 -0.01 -0.04 1.46 1.43 2dsmA13 LYS 14 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 2dsmA13 LYS 14 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 2dsmA13 LYS 14 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.92 2dsmA13 LYS 14 HE3 0.02 0.00 -0.08 -0.04 2.99 2.89 2dsmA13 LEU 15 H 0.06 0.10 -0.03 -0.55 8.37 7.95 2dsmA13 LEU 15 HA 0.03 0.17 0.72 -0.75 4.35 4.51 2dsmA13 LEU 15 HB2 0.06 -0.17 0.19 -0.04 1.64 1.67 2dsmA13 LEU 15 HB3 0.03 0.09 0.06 -0.04 1.64 1.77 2dsmA13 LEU 15 HG 0.06 -0.09 -0.02 -0.04 1.64 1.55 2dsmA13 LEU 15 HD13 0.03 0.02 -0.02 -0.04 0.93 0.92 2dsmA13 LEU 15 HD23 0.01 0.03 -0.05 -0.04 0.89 0.84 2dsmA13 THR 16 H 0.04 0.01 0.06 -0.55 8.28 7.83 2dsmA13 THR 16 HA 0.02 -0.01 0.32 -0.75 4.39 3.97 2dsmA13 THR 16 HB 0.02 0.21 -0.01 -0.04 4.32 4.50 2dsmA13 THR 16 HG23 0.01 0.01 -0.02 -0.04 1.22 1.18 2dsmA13 GLU 17 H 0.01 0.13 0.05 -0.55 8.60 8.25 2dsmA13 GLU 17 HA 0.01 0.06 0.57 -0.75 4.29 4.18 2dsmA13 GLU 17 HB2 0.00 0.02 0.17 -0.04 2.09 2.25 2dsmA13 GLU 17 HB3 0.00 0.04 -0.03 -0.04 1.99 1.96 2dsmA13 GLU 17 HG2 0.00 0.03 -0.00 -0.04 2.34 2.33 2dsmA13 GLU 17 HG3 0.01 0.01 -0.05 -0.04 2.34 2.27 2dsmA13 THR 18 H 0.01 0.26 0.13 -0.55 8.28 8.13 2dsmA13 THR 18 HA 0.01 0.17 0.66 -0.75 4.39 4.47 2dsmA13 THR 18 HB 0.01 -0.10 0.15 -0.04 4.32 4.34 2dsmA13 THR 18 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.12 2dsmA13 ASP 19 H 0.01 0.09 0.05 -0.55 8.40 8.00 2dsmA13 ASP 19 HA 0.00 0.15 0.46 -0.75 4.63 4.49 2dsmA13 ASP 19 HB2 0.01 -0.02 0.22 -0.04 2.71 2.88 2dsmA13 ASP 19 HB3 0.02 0.01 0.11 -0.04 2.70 2.80 2dsmA13 VAL 20 H -0.01 0.58 0.02 -0.55 8.24 8.29 2dsmA13 VAL 20 HA -0.02 0.14 0.89 -0.75 4.13 4.39 2dsmA13 VAL 20 HB -0.01 0.05 0.11 -0.04 2.12 2.23 2dsmA13 VAL 20 HG13 -0.02 -0.01 -0.10 -0.04 0.97 0.80 2dsmA13 VAL 20 HG23 -0.00 -0.00 -0.36 -0.04 0.95 0.54 2dsmA13 GLN 21 H -0.05 0.27 0.05 -0.55 8.47 8.19 2dsmA13 GLN 21 HA -0.04 0.21 0.83 -0.75 4.36 4.60 2dsmA13 GLN 21 HB2 -0.09 0.02 0.02 -0.04 2.15 2.05 2dsmA13 GLN 21 HB3 -0.05 0.01 -0.07 -0.04 2.02 1.88 2dsmA13 GLN 21 HG2 -0.09 0.02 -0.03 -0.04 2.40 2.26 2dsmA13 GLN 21 HG3 -0.21 0.05 -0.06 -0.04 2.39 2.13 2dsmA13 GLN 21 HE21 -0.56 -0.09 -0.27 -0.04 6.97 6.00 2dsmA13 GLN 21 HE22 -0.95 -0.03 -0.20 -0.04 7.69 6.48 2dsmA13 ILE 22 H -0.06 0.29 0.20 -0.55 8.25 8.13 2dsmA13 ILE 22 HA -0.08 -0.13 0.81 -0.75 4.18 4.04 2dsmA13 ILE 22 HB -0.05 0.12 0.00 -0.04 1.89 1.92 2dsmA13 ILE 22 HG12 -0.04 -0.02 -0.18 -0.04 1.49 1.20 2dsmA13 ILE 22 HG13 -0.04 0.02 -0.36 -0.04 1.21 0.79 2dsmA13 ILE 22 HG23 -0.04 0.01 -0.21 -0.04 0.93 0.65 2dsmA13 ILE 22 HD13 -0.04 0.04 -0.12 -0.04 0.88 0.72 2dsmA13 ASP 23 H -0.04 -0.06 0.02 -0.55 8.40 7.78 2dsmA13 ASP 23 HA -0.01 0.22 0.38 -0.75 4.63 4.46 2dsmA13 ASP 23 HB2 0.08 -0.10 0.23 -0.04 2.71 2.88 2dsmA13 ASP 23 HB3 0.02 0.06 0.02 -0.04 2.70 2.76 2dsmA13 PHE 24 H 0.03 0.13 0.35 -0.55 8.34 8.29 2dsmA13 PHE 24 HA -0.24 0.18 0.49 -0.75 4.62 4.29 2dsmA13 PHE 24 HB2 -0.58 0.08 0.15 -0.04 3.15 2.75 2dsmA13 PHE 24 HB3 -0.83 -0.10 0.16 -0.04 3.06 2.25 2dsmA13 PHE 24 HD2 -0.83 -0.04 -0.05 -0.04 7.28 6.33 2dsmA13 PHE 24 HE2 -0.17 0.02 -0.01 -0.04 7.38 7.18 2dsmA13 PHE 24 HZ -0.05 0.03 -0.00 -0.04 7.32 7.27 2dsmA13 TYR 25 H 0.05 -0.12 -0.06 -0.55 8.29 7.61 2dsmA13 TYR 25 HA -0.15 0.23 0.44 -0.75 4.56 4.32 2dsmA13 TYR 25 HB2 -0.01 -0.15 0.03 -0.04 3.06 2.89 2dsmA13 TYR 25 HB3 -0.02 0.11 0.03 -0.04 2.98 3.06 2dsmA13 TYR 25 HD2 0.04 -0.04 0.04 -0.04 7.15 7.15 2dsmA13 TYR 25 HE2 0.09 0.03 -0.01 -0.04 6.85 6.92 2dsmA13 GLY 26 H -0.00 -0.18 -0.39 -0.55 8.43 7.31 2dsmA13 GLY 26 HA2 -0.05 0.06 0.13 -0.51 4.01 3.64 2dsmA13 GLY 26 HA3 -0.05 0.24 0.46 -0.51 4.01 4.15 2dsmA13 ASP 27 H 0.01 -0.21 -0.05 -0.55 8.40 7.60 2dsmA13 ASP 27 HA -0.00 0.33 0.93 -0.75 4.63 5.14 2dsmA13 ASP 27 HB2 0.01 0.04 0.02 -0.04 2.71 2.74 2dsmA13 ASP 27 HB3 0.01 -0.23 0.19 -0.04 2.70 2.63 2dsmA13 GLU 28 H -0.01 0.09 0.07 -0.55 8.60 8.20 2dsmA13 GLU 28 HA -0.04 0.07 0.38 -0.75 4.29 3.95 2dsmA13 GLU 28 HB2 -0.02 0.30 0.04 -0.04 2.09 2.38 2dsmA13 GLU 28 HB3 -0.02 -0.07 -0.02 -0.04 1.99 1.84 2dsmA13 GLU 28 HG2 -0.03 -0.02 -0.26 -0.04 2.34 1.98 2dsmA13 GLU 28 HG3 -0.03 0.07 -0.01 -0.04 2.34 2.33 2dsmA13 VAL 29 H -0.08 0.65 0.29 -0.55 8.24 8.54 2dsmA13 VAL 29 HA -0.08 0.10 0.94 -0.75 4.13 4.34 2dsmA13 VAL 29 HB -0.29 0.06 -0.16 -0.04 2.12 1.69 2dsmA13 VAL 29 HG13 -0.63 0.02 -0.24 -0.04 0.97 0.09 2dsmA13 VAL 29 HG23 -0.13 -0.09 -0.22 -0.04 0.95 0.47 2dsmA13 THR 30 H -0.03 0.14 0.16 -0.55 8.28 8.00 2dsmA13 THR 30 HA -0.03 0.29 0.90 -0.75 4.39 4.80 2dsmA13 THR 30 HB 0.01 0.07 0.13 -0.04 4.32 4.48 2dsmA13 THR 30 HG23 -0.01 0.03 -0.07 -0.04 1.22 1.13 2dsmA13 PRO 31 HA 0.16 0.12 0.35 -0.51 4.44 4.56 2dsmA13 PRO 31 HB2 0.05 0.03 -0.00 -0.04 2.28 2.32 2dsmA13 PRO 31 HB3 0.07 0.05 0.13 -0.04 2.02 2.23 2dsmA13 PRO 31 HG2 0.03 0.05 0.09 -0.04 2.03 2.16 2dsmA13 PRO 31 HG3 0.04 0.08 0.10 -0.04 2.03 2.22 2dsmA13 PRO 31 HD2 0.02 0.09 0.19 -0.04 3.68 3.94 2dsmA13 PRO 31 HD3 0.01 0.22 0.29 -0.04 3.65 4.12 2dsmA13 VAL 32 H 0.04 -0.04 -0.93 -0.55 8.24 6.77 2dsmA13 VAL 32 HA 0.04 0.21 0.73 -0.75 4.13 4.36 2dsmA13 VAL 32 HB 0.03 -0.02 -0.05 -0.04 2.12 2.04 2dsmA13 VAL 32 HG13 0.02 0.01 0.07 -0.04 0.97 1.03 2dsmA13 VAL 32 HG23 0.02 0.00 -0.08 -0.04 0.95 0.85 2dsmA13 ASP 33 H 0.09 0.55 -0.12 -0.55 8.40 8.37 2dsmA13 ASP 33 HA 0.06 0.13 0.89 -0.75 4.63 4.96 2dsmA13 ASP 33 HB2 0.05 0.04 0.18 -0.04 2.71 2.94 2dsmA13 ASP 33 HB3 0.06 -0.04 0.05 -0.04 2.70 2.73 2dsmA13 ASP 34 H 0.07 0.15 0.13 -0.55 8.40 8.21 2dsmA13 ASP 34 HA 0.06 0.11 0.47 -0.75 4.63 4.52 2dsmA13 ASP 34 HB2 0.05 -0.06 0.17 -0.04 2.71 2.83 2dsmA13 ASP 34 HB3 0.02 0.03 0.01 -0.04 2.70 2.72 2dsmA13 TYR 35 H -0.11 0.29 0.26 -0.55 8.29 8.18 2dsmA13 TYR 35 HA 0.04 -0.01 0.83 -0.75 4.56 4.67 2dsmA13 TYR 35 HB2 0.04 0.07 -0.09 -0.04 3.06 3.03 2dsmA13 TYR 35 HB3 0.03 -0.03 -0.29 -0.04 2.98 2.65 2dsmA13 TYR 35 HD2 0.03 0.24 -0.17 -0.04 7.15 7.20 2dsmA13 TYR 35 HE2 0.02 0.02 -0.16 -0.04 6.85 6.68 2dsmA13 VAL 36 H 0.21 0.63 0.28 -0.55 8.24 8.81 2dsmA13 VAL 36 HA -0.06 0.20 0.91 -0.75 4.13 4.43 2dsmA13 VAL 36 HB 0.09 -0.04 0.00 -0.04 2.12 2.13 2dsmA13 VAL 36 HG13 0.06 0.00 -0.17 -0.04 0.97 0.83 2dsmA13 VAL 36 HG23 0.01 0.00 -0.22 -0.04 0.95 0.70 2dsmA13 ILE 37 H 0.03 0.22 0.10 -0.55 8.25 8.05 2dsmA13 ILE 37 HA 0.14 0.28 0.98 -0.75 4.18 4.83 2dsmA13 ILE 37 HB 0.04 0.00 0.03 -0.04 1.89 1.92 2dsmA13 ILE 37 HG12 0.22 0.00 -0.27 -0.04 1.49 1.40 2dsmA13 ILE 37 HG13 0.19 -0.06 -0.26 -0.04 1.21 1.04 2dsmA13 ILE 37 HG23 0.07 -0.00 -0.55 -0.04 0.93 0.41 2dsmA13 ILE 37 HD13 0.14 0.03 -0.15 -0.04 0.88 0.86 2dsmA13 ASP 38 H 0.14 0.66 0.14 -0.55 8.40 8.79 2dsmA13 ASP 38 HA 0.29 0.18 0.80 -0.75 4.63 5.15 2dsmA13 ASP 38 HB2 0.11 0.04 0.04 -0.04 2.71 2.86 2dsmA13 ASP 38 HB3 0.11 0.01 0.25 -0.04 2.70 3.02 2dsmA13 GLY 39 H 0.16 0.40 -0.04 -0.55 8.43 8.40 2dsmA13 GLY 39 HA2 -0.00 0.08 0.38 -0.51 4.01 3.97 2dsmA13 GLY 39 HA3 0.12 -0.04 0.33 -0.51 4.01 3.91 2dsmA13 GLY 40 H 0.09 0.28 -0.81 -0.55 8.43 7.43 2dsmA13 GLY 40 HA2 0.04 0.09 0.42 -0.51 4.01 4.05 2dsmA13 GLY 40 HA3 0.04 0.08 0.14 -0.51 4.01 3.76 2dsmA13 GLU 41 H 0.09 0.22 0.11 -0.55 8.60 8.48 2dsmA13 GLU 41 HA 0.08 0.18 0.66 -0.75 4.29 4.46 2dsmA13 GLU 41 HB2 0.17 -0.02 0.13 -0.04 2.09 2.33 2dsmA13 GLU 41 HB3 0.14 0.03 0.07 -0.04 1.99 2.18 2dsmA13 GLU 41 HG2 0.10 0.05 -0.02 -0.04 2.34 2.43 2dsmA13 GLU 41 HG3 0.10 0.02 0.05 -0.04 2.34 2.46 2dsmA13 ILE 42 H 0.07 0.22 0.18 -0.55 8.25 8.16 2dsmA13 ILE 42 HA 0.15 0.18 0.68 -0.75 4.18 4.43 2dsmA13 ILE 42 HB -0.00 0.19 0.15 -0.04 1.89 2.19 2dsmA13 ILE 42 HG12 0.12 -0.00 -0.17 -0.04 1.49 1.40 2dsmA13 ILE 42 HG13 0.06 0.05 -0.10 -0.04 1.21 1.18 2dsmA13 ILE 42 HG23 -0.06 -0.05 -0.31 -0.04 0.93 0.47 2dsmA13 ILE 42 HD13 -0.04 0.02 -0.04 -0.04 0.88 0.79 2dsmA13 ILE 43 H 0.18 0.67 0.30 -0.55 8.25 8.85 2dsmA13 ILE 43 HA 0.10 -0.16 0.85 -0.75 4.18 4.21 2dsmA13 ILE 43 HB 0.16 0.04 0.10 -0.04 1.89 2.14 2dsmA13 ILE 43 HG12 0.21 0.01 -0.05 -0.04 1.49 1.61 2dsmA13 ILE 43 HG13 -0.05 0.12 -0.38 -0.04 1.21 0.86 2dsmA13 ILE 43 HG23 0.20 0.04 0.00 -0.04 0.93 1.13 2dsmA13 ILE 43 HD13 0.22 0.02 -0.15 -0.04 0.88 0.93 2dsmA13 LEU 44 H 0.13 0.00 0.15 -0.55 8.37 8.10 2dsmA13 LEU 44 HA 0.15 0.22 0.64 -0.75 4.35 4.61 2dsmA13 LEU 44 HB2 0.09 -0.07 0.15 -0.04 1.64 1.78 2dsmA13 LEU 44 HB3 0.07 0.00 0.12 -0.04 1.64 1.79 2dsmA13 LEU 44 HG 0.04 -0.13 0.05 -0.04 1.64 1.56 2dsmA13 LEU 44 HD13 0.03 0.02 0.03 -0.04 0.93 0.98 2dsmA13 LEU 44 HD23 0.04 0.06 -0.02 -0.04 0.89 0.93 2dsmA13 ARG 45 H 0.11 0.61 0.35 -0.55 8.46 8.98 2dsmA13 ARG 45 HA 0.08 0.05 0.43 -0.75 4.34 4.14 2dsmA13 ARG 45 HB2 0.07 0.26 0.13 -0.04 1.90 2.32 2dsmA13 ARG 45 HB3 0.05 0.02 0.05 -0.04 1.80 1.88 2dsmA13 ARG 45 HG2 0.06 -0.06 -0.12 -0.04 1.67 1.50 2dsmA13 ARG 45 HG3 0.04 0.02 -0.20 -0.04 1.67 1.49 2dsmA13 ARG 45 HD2 0.03 0.02 -0.06 -0.04 3.22 3.17 2dsmA13 ARG 45 HD3 0.03 0.04 -0.02 -0.04 3.22 3.23 2dsmA13 GLU 46 H 0.06 -0.05 -0.59 -0.55 8.60 7.48 2dsmA13 GLU 46 HA 0.02 0.17 0.40 -0.75 4.29 4.13 2dsmA13 GLU 46 HB2 0.03 -0.05 0.09 -0.04 2.09 2.12 2dsmA13 GLU 46 HB3 -0.00 -0.02 0.05 -0.04 1.99 1.98 2dsmA13 GLU 46 HG2 0.01 0.04 0.04 -0.04 2.34 2.39 2dsmA13 GLU 46 HG3 -0.01 0.02 0.02 -0.04 2.34 2.33 2dsmA13 ASN 47 H 0.06 0.12 -0.11 -0.55 8.53 8.06 2dsmA13 ASN 47 HA 0.02 0.28 0.82 -0.75 4.76 5.12 2dsmA13 ASN 47 HB2 -0.14 0.04 -0.06 -0.04 2.88 2.68 2dsmA13 ASN 47 HB3 -0.09 -0.04 0.08 -0.04 2.79 2.70 2dsmA13 ASN 47 HD21 -0.09 0.05 -0.01 -0.04 7.03 6.94 2dsmA13 ASN 47 HD22 -0.06 0.04 0.02 -0.04 7.74 7.71 2dsmA13 LEU 48 H 0.08 0.24 -0.52 -0.55 8.37 7.63 2dsmA13 LEU 48 HA 0.17 0.01 0.28 -0.75 4.35 4.05 2dsmA13 LEU 48 HB2 0.10 0.17 -0.00 -0.04 1.64 1.88 2dsmA13 LEU 48 HB3 0.07 0.05 0.06 -0.04 1.64 1.78 2dsmA13 LEU 48 HG 0.08 -0.03 -0.33 -0.04 1.64 1.32 2dsmA13 LEU 48 HD13 0.13 -0.00 -0.06 -0.04 0.93 0.95 2dsmA13 LEU 48 HD23 0.06 0.01 -0.10 -0.04 0.89 0.82 2dsmA13 GLU 49 H 0.07 0.22 -0.19 -0.55 8.60 8.14 2dsmA13 GLU 49 HA 0.04 0.07 0.19 -0.75 4.29 3.84 2dsmA13 GLU 49 HB2 0.04 0.03 0.01 -0.04 2.09 2.12 2dsmA13 GLU 49 HB3 0.03 0.07 0.01 -0.04 1.99 2.05 2dsmA13 GLU 49 HG2 0.03 0.03 -0.01 -0.04 2.34 2.35 2dsmA13 GLU 49 HG3 0.04 -0.07 0.03 -0.04 2.34 2.30 2dsmA13 ARG 50 H 0.09 0.13 -0.49 -0.55 8.46 7.64 2dsmA13 ARG 50 HA 0.05 0.12 0.46 -0.75 4.34 4.22 2dsmA13 ARG 50 HB2 0.07 -0.01 0.08 -0.04 1.90 2.00 2dsmA13 ARG 50 HB3 0.17 0.16 0.15 -0.04 1.80 2.24 2dsmA13 ARG 50 HG2 0.18 -0.00 -0.03 -0.04 1.67 1.78 2dsmA13 ARG 50 HG3 0.14 -0.00 -0.19 -0.04 1.67 1.58 2dsmA13 ARG 50 HD2 0.05 -0.00 0.01 -0.04 3.22 3.23 2dsmA13 ARG 50 HD3 0.08 0.03 -0.01 -0.04 3.22 3.27 2dsmA13 TYR 51 H 0.23 0.37 -0.05 -0.55 8.29 8.29 2dsmA13 TYR 51 HA -0.07 0.12 0.47 -0.75 4.56 4.32 2dsmA13 TYR 51 HB2 -0.01 0.01 0.12 -0.04 3.06 3.13 2dsmA13 TYR 51 HB3 -0.04 0.06 0.09 -0.04 2.98 3.05 2dsmA13 TYR 51 HD2 -0.28 0.02 -0.02 -0.04 7.15 6.83 2dsmA13 TYR 51 HE2 -0.59 0.03 -0.01 -0.04 6.85 6.25 2dsmA13 LEU 52 H 0.05 0.53 -0.17 -0.55 8.37 8.24 2dsmA13 LEU 52 HA -0.14 -0.11 0.59 -0.75 4.35 3.93 2dsmA13 LEU 52 HB2 0.01 0.08 0.03 -0.04 1.64 1.72 2dsmA13 LEU 52 HB3 -0.03 0.03 0.01 -0.04 1.64 1.61 2dsmA13 LEU 52 HG 0.07 0.13 -0.11 -0.04 1.64 1.68 2dsmA13 LEU 52 HD13 0.04 -0.01 -0.12 -0.04 0.93 0.80 2dsmA13 LEU 52 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 2dsmA13 ARG 53 H -0.04 0.30 -0.44 -0.55 8.46 7.73 2dsmA13 ARG 53 HA -0.07 0.14 0.65 -0.75 4.34 4.30 2dsmA13 ARG 53 HB2 -0.02 -0.00 0.09 -0.04 1.90 1.93 2dsmA13 ARG 53 HB3 -0.02 0.09 0.09 -0.04 1.80 1.92 2dsmA13 ARG 53 HG2 -0.03 0.03 0.01 -0.04 1.67 1.64 2dsmA13 ARG 53 HG3 -0.03 -0.02 0.06 -0.04 1.67 1.65 2dsmA13 ARG 53 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.15 2dsmA13 ARG 53 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.15 2dsmA13 GLU 54 H -0.15 -0.01 -0.41 -0.55 8.60 7.49 2dsmA13 GLU 54 HA -0.11 0.10 0.58 -0.75 4.29 4.11 2dsmA13 GLU 54 HB2 -0.10 0.01 0.22 -0.04 2.09 2.18 2dsmA13 GLU 54 HB3 -0.47 -0.02 0.09 -0.04 1.99 1.54 2dsmA13 GLU 54 HG2 0.05 -0.07 -0.00 -0.04 2.34 2.27 2dsmA13 GLU 54 HG3 -0.06 0.02 0.03 -0.04 2.34 2.29 2dsmA13 GLN 55 H -0.55 0.65 0.07 -0.55 8.47 8.08 2dsmA13 GLN 55 HA -0.30 0.22 0.75 -0.75 4.36 4.29 2dsmA13 GLN 55 HB2 -0.81 0.01 0.05 -0.04 2.15 1.36 2dsmA13 GLN 55 HB3 -0.82 -0.04 0.24 -0.04 2.02 1.36 2dsmA13 GLN 55 HG2 -0.31 -0.55 0.01 -0.04 2.40 1.51 2dsmA13 GLN 55 HG3 -0.24 0.13 0.02 -0.04 2.39 2.26 2dsmA13 GLN 55 HE21 -0.10 0.06 0.01 -0.04 6.97 6.90 2dsmA13 GLN 55 HE22 0.04 -0.02 0.02 -0.04 7.69 7.69 2dsmA13 LEU 56 H -0.35 0.07 0.17 -0.55 8.37 7.71 2dsmA13 LEU 56 HA -0.38 -0.13 0.33 -0.75 4.35 3.41 2dsmA13 LEU 56 HB2 -0.18 0.62 0.13 -0.04 1.64 2.17 2dsmA13 LEU 56 HB3 -0.20 0.06 0.26 -0.04 1.64 1.73 2dsmA13 LEU 56 HG -0.13 -0.12 0.10 -0.04 1.64 1.44 2dsmA13 LEU 56 HD13 -0.06 0.01 0.01 -0.04 0.93 0.85 2dsmA13 LEU 56 HD23 -0.30 -0.02 0.01 -0.04 0.89 0.54 2dsmA13 GLY 57 H -0.41 -0.10 -0.23 -0.55 8.43 7.14 2dsmA13 GLY 57 HA2 -0.25 0.27 0.82 -0.51 4.01 4.34 2dsmA13 GLY 57 HA3 -0.21 0.07 0.13 -0.51 4.01 3.49 2dsmA13 PHE 58 H -0.41 -0.16 -0.07 -0.55 8.34 7.16 2dsmA13 PHE 58 HA -0.15 -0.07 -0.18 -0.75 4.62 3.47 2dsmA13 PHE 58 HB2 -0.66 0.25 -0.08 -0.04 3.15 2.62 2dsmA13 PHE 58 HB3 -0.24 -0.07 0.14 -0.04 3.06 2.85 2dsmA13 PHE 58 HD2 -0.20 -0.06 -0.13 -0.04 7.28 6.85 2dsmA13 PHE 58 HE2 -0.01 0.02 -0.05 -0.04 7.38 7.30 2dsmA13 PHE 58 HZ -0.02 0.02 -0.05 -0.04 7.32 7.23 2dsmA13 GLU 59 H -0.03 0.12 0.10 -0.55 8.60 8.24 2dsmA13 GLU 59 HA -0.06 0.23 0.73 -0.75 4.29 4.43 2dsmA13 GLU 59 HB2 -0.01 -0.00 0.13 -0.04 2.09 2.17 2dsmA13 GLU 59 HB3 0.01 0.03 -0.05 -0.04 1.99 1.94 2dsmA13 GLU 59 HG2 0.01 0.12 -0.03 -0.04 2.34 2.39 2dsmA13 GLU 59 HG3 0.01 -0.11 -0.29 -0.04 2.34 1.92 2dsmA13 PHE 60 H -0.05 0.26 -0.06 -0.55 8.34 7.94 2dsmA13 PHE 60 HA 0.06 0.08 0.73 -0.75 4.62 4.73 2dsmA13 PHE 60 HB2 0.03 0.01 0.13 -0.04 3.15 3.28 2dsmA13 PHE 60 HB3 0.03 -0.02 -0.03 -0.04 3.06 3.00 2dsmA13 PHE 60 HD2 0.04 -0.03 0.02 -0.04 7.28 7.26 2dsmA13 PHE 60 HE2 0.04 -0.01 0.00 -0.04 7.38 7.37 2dsmA13 PHE 60 HZ 0.07 -0.01 -0.05 -0.04 7.32 7.29 2dsmA13 LYS 61 H 0.16 0.20 0.10 -0.55 8.42 8.34 2dsmA13 LYS 61 HA 0.08 0.18 0.99 -0.75 4.32 4.82 2dsmA13 LYS 61 HB2 0.06 -0.01 0.14 -0.04 1.87 2.01 2dsmA13 LYS 61 HB3 0.04 0.04 0.00 -0.04 1.79 1.84 2dsmA13 LYS 61 HG2 0.05 0.00 -0.43 -0.04 1.46 1.04 2dsmA13 LYS 61 HG3 0.03 -0.01 -0.06 -0.04 1.46 1.37 2dsmA13 LYS 61 HD2 0.04 -0.00 -0.02 -0.04 1.69 1.66 2dsmA13 LYS 61 HD3 0.05 0.11 -0.03 -0.04 1.68 1.77 2dsmA13 LYS 61 HE2 0.03 -0.02 -0.06 -0.04 2.99 2.90 2dsmA13 LYS 61 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 2dsmA13 ASN 62 H 0.07 0.19 0.05 -0.55 8.53 8.29 2dsmA13 ASN 62 HA 0.03 0.15 0.68 -0.75 4.76 4.87 2dsmA13 ASN 62 HB2 0.04 0.01 0.00 -0.04 2.88 2.89 2dsmA13 ASN 62 HB3 0.02 0.04 -0.06 -0.04 2.79 2.74 2dsmA13 ASN 62 HD21 0.04 0.01 -0.06 -0.04 7.03 6.98 2dsmA13 ASN 62 HD22 0.02 0.02 -0.05 -0.04 7.74 7.69 2dsmA13 ALA 63 H 0.00 0.20 0.08 -0.55 8.40 8.14 2dsmA13 ALA 63 HA 0.01 0.16 0.36 -0.75 4.34 4.11 2dsmA13 ALA 63 HB3 -0.02 0.02 0.17 -0.04 1.41 1.55 2dsmA13 GLN 64 H 0.02 0.41 -1.07 -0.55 8.47 7.28 2dsmA13 GLN 64 HA 0.02 0.04 0.25 -0.75 4.36 3.91 2dsmA13 GLN 64 HB2 0.01 -0.00 -0.30 -0.04 2.15 1.82 2dsmA13 GLN 64 HB3 0.01 0.07 0.16 -0.04 2.02 2.23 2dsmA13 GLN 64 HG2 0.01 0.01 0.03 -0.04 2.40 2.41 2dsmA13 GLN 64 HG3 0.01 0.00 -0.01 -0.04 2.39 2.35 2dsmA13 GLN 64 HE21 0.02 0.03 0.07 -0.04 6.97 7.04 2dsmA13 GLN 64 HE22 0.01 -0.03 0.05 -0.04 7.69 7.67 2dsmA13 LEU 65 H 0.00 0.60 -0.97 -0.55 8.37 7.46 2dsmA13 LEU 65 HA 0.02 -0.01 0.39 -0.75 4.35 3.99 2dsmA13 LEU 65 HB2 -0.01 0.09 0.10 -0.04 1.64 1.78 2dsmA13 LEU 65 HB3 -0.03 -0.03 0.06 -0.04 1.64 1.60 2dsmA13 LEU 65 HG 0.06 -0.06 -0.20 -0.04 1.64 1.40 2dsmA13 LEU 65 HD13 0.07 0.00 0.02 -0.04 0.93 0.98 2dsmA13 LEU 65 HD23 -0.08 0.01 -0.01 -0.04 0.89 0.78 2dsmA13 GLU 66 H 0.01 0.21 0.30 -0.55 8.60 8.58 2dsmA13 GLU 66 HA 0.04 0.10 0.42 -0.75 4.29 4.10 2dsmA13 GLU 66 HB2 -0.01 0.02 0.21 -0.04 2.09 2.27 2dsmA13 GLU 66 HB3 -0.02 -0.08 0.02 -0.04 1.99 1.87 2dsmA13 GLU 66 HG2 0.04 0.04 0.07 -0.04 2.34 2.44 2dsmA13 GLU 66 HG3 0.00 0.01 0.06 -0.04 2.34 2.37 2dsmA13 HIS 67 H 0.03 0.03 -0.17 -0.55 8.41 7.76 2dsmA13 HIS 67 HA -0.03 -0.02 0.18 -0.75 4.63 4.01 2dsmA13 HIS 67 HB2 -0.07 0.02 -0.35 -0.04 3.26 2.82 2dsmA13 HIS 67 HB3 -0.23 0.19 -0.04 -0.04 3.20 3.08 2dsmA13 HIS 67 HD2 0.05 -0.03 0.00 -0.04 6.97 6.94 2dsmA13 HIS 67 HE1 -0.04 -0.02 0.03 -0.04 7.75 7.68 2dsmA13 HIS 68 H -0.15 -0.03 -0.54 -0.55 8.41 7.14 2dsmA13 HIS 68 HA -0.39 0.29 0.90 -0.75 4.63 4.67 2dsmA13 HIS 68 HB2 -0.18 -0.09 -0.01 -0.04 3.26 2.94 2dsmA13 HIS 68 HB3 -0.21 -0.00 -0.11 -0.04 3.20 2.84 2dsmA13 HIS 68 HD2 -0.25 0.10 0.01 -0.04 6.97 6.79 2dsmA13 HIS 68 HE1 -0.02 -0.06 -0.01 -0.04 7.75 7.63 2dsmA13 HIS 69 H -0.18 0.40 -0.03 -0.55 8.41 8.05 2dsmA13 HIS 69 HA -0.18 0.10 0.49 -0.75 4.63 4.28 2dsmA13 HIS 69 HB2 -0.21 0.01 -0.06 -0.04 3.26 2.97 2dsmA13 HIS 69 HB3 -0.48 -0.01 -0.07 -0.04 3.20 2.59 2dsmA13 HIS 69 HD2 -0.13 -0.03 0.05 -0.04 6.97 6.81 2dsmA13 HIS 69 HE1 -0.03 -0.04 -0.06 -0.04 7.75 7.58 2dsmA13 HIS 70 H -0.12 0.16 0.01 -0.55 8.41 7.91 2dsmA13 HIS 70 HA -0.14 0.04 0.35 -0.75 4.63 4.13 2dsmA13 HIS 70 HB2 0.03 -0.13 0.45 -0.04 3.26 3.57 2dsmA13 HIS 70 HB3 -0.00 0.01 0.11 -0.04 3.20 3.27 2dsmA13 HIS 70 HD2 -0.00 0.00 0.01 -0.04 6.97 6.93 2dsmA13 HIS 70 HE1 0.00 0.01 -0.05 -0.04 7.75 7.66 2dsmA13 HIS 71 H 0.19 0.24 0.09 -0.55 8.41 8.38 2dsmA13 HIS 71 HA -0.02 0.12 0.29 -0.75 4.63 4.27 2dsmA13 HIS 71 HB2 0.06 -0.16 0.12 -0.04 3.26 3.25 2dsmA13 HIS 71 HB3 0.03 0.03 0.03 -0.04 3.20 3.25 2dsmA13 HIS 71 HD2 -0.03 -0.02 0.06 -0.04 6.97 6.93 2dsmA13 HIS 71 HE1 0.01 -0.03 -0.04 -0.04 7.75 7.65 2dsmA13 HIS 72 H 0.26 0.08 0.09 -0.55 8.41 8.30 2dsmA13 HIS 72 HA 0.05 0.14 0.18 -0.75 4.63 4.25 2dsmA13 HIS 72 HB2 0.07 -0.02 -0.22 -0.04 3.26 3.05 2dsmA13 HIS 72 HB3 0.03 -0.02 0.09 -0.04 3.20 3.25 2dsmA13 HIS 72 HD2 -0.10 -0.09 0.09 -0.04 6.97 6.83 2dsmA13 HIS 72 HE1 -0.22 -0.04 0.08 -0.04 7.75 7.53