============================================================================= 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 35.019 7.788 18.816 -99.200 -91.000 TRP6 11 1.020 32.730 8.243 19.168 -99.200 -91.000 HIS 12 0.900 35.047 -2.415 20.912 -99.200 -91.000 PHE 24 1.000 16.589 4.603 -12.634 -99.200 -91.000 TYR 25 0.840 20.435 6.187 -15.772 -99.200 -91.000 TYR 35 0.840 23.660 12.962 -3.695 -99.200 -91.000 TYR 51 0.840 14.897 9.397 -12.080 -99.200 -91.000 PHE 58 1.000 7.902 17.898 -8.001 -99.200 -91.000 PHE 60 1.000 1.486 14.137 -9.990 -99.200 -91.000 HIS 67 0.900 -12.398 -3.165 -1.820 -99.200 -91.000 HIS 68 0.900 -8.562 -7.499 -7.005 -99.200 -91.000 HIS 69 0.900 -15.840 -9.147 -5.952 -99.200 -91.000 HIS 70 0.900 -14.653 -1.666 -8.919 -99.200 -91.000 HIS 71 0.900 -23.477 -3.463 -5.525 -99.200 -91.000 HIS 72 0.900 -20.975 -10.069 -2.613 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dsmA9 MET 1 HA 0.03 -0.13 0.15 -0.75 4.52 3.82 2dsmA9 MET 1 HB2 0.02 -0.02 0.02 -0.04 2.15 2.13 2dsmA9 MET 1 HB3 0.02 0.00 0.08 -0.04 2.03 2.09 2dsmA9 MET 1 HG2 0.02 0.08 -0.37 -0.04 2.63 2.32 2dsmA9 MET 1 HG3 0.02 -0.04 -0.12 -0.04 2.56 2.37 2dsmA9 MET 1 HE3 0.01 0.01 -0.06 -0.04 2.10 2.01 2dsmA9 VAL 2 H 0.04 0.05 0.00 -0.55 8.24 7.78 2dsmA9 VAL 2 HA 0.04 0.22 0.82 -0.75 4.13 4.46 2dsmA9 VAL 2 HB 0.05 -0.17 0.23 -0.04 2.12 2.19 2dsmA9 VAL 2 HG13 0.06 -0.00 -0.02 -0.04 0.97 0.97 2dsmA9 VAL 2 HG23 0.10 0.03 -0.01 -0.04 0.95 1.02 2dsmA9 GLU 3 H 0.03 0.09 0.07 -0.55 8.60 8.25 2dsmA9 GLU 3 HA 0.02 0.11 0.35 -0.75 4.29 4.01 2dsmA9 GLU 3 HB2 0.02 0.29 0.03 -0.04 2.09 2.39 2dsmA9 GLU 3 HB3 0.02 -0.13 -0.01 -0.04 1.99 1.83 2dsmA9 GLU 3 HG2 0.01 -0.03 -0.20 -0.04 2.34 2.08 2dsmA9 GLU 3 HG3 0.01 0.03 0.06 -0.04 2.34 2.41 2dsmA9 ASN 4 H 0.02 0.10 0.20 -0.55 8.53 8.30 2dsmA9 ASN 4 HA 0.00 0.34 0.98 -0.75 4.76 5.33 2dsmA9 ASN 4 HB2 -0.00 0.07 0.12 -0.04 2.88 3.03 2dsmA9 ASN 4 HB3 0.00 0.07 -0.04 -0.04 2.79 2.79 2dsmA9 ASN 4 HD21 0.01 0.08 -0.01 -0.04 7.03 7.06 2dsmA9 ASN 4 HD22 0.01 0.03 -0.02 -0.04 7.74 7.71 2dsmA9 PRO 5 HA -0.02 0.19 0.71 -0.51 4.44 4.81 2dsmA9 PRO 5 HB2 -0.02 0.05 0.19 -0.04 2.28 2.46 2dsmA9 PRO 5 HB3 -0.01 0.04 0.10 -0.04 2.02 2.12 2dsmA9 PRO 5 HG2 -0.01 0.04 -0.00 -0.04 2.03 2.02 2dsmA9 PRO 5 HG3 -0.01 0.06 0.06 -0.04 2.03 2.11 2dsmA9 PRO 5 HD2 -0.01 0.09 0.15 -0.04 3.68 3.88 2dsmA9 PRO 5 HD3 -0.00 0.21 0.22 -0.04 3.65 4.04 2dsmA9 MET 6 H -0.02 -0.04 -0.53 -0.55 8.47 7.33 2dsmA9 MET 6 HA -0.04 0.20 0.66 -0.75 4.52 4.59 2dsmA9 MET 6 HB2 -0.02 0.01 0.01 -0.04 2.15 2.10 2dsmA9 MET 6 HB3 -0.02 -0.04 -0.01 -0.04 2.03 1.92 2dsmA9 MET 6 HG2 -0.02 -0.00 -0.02 -0.04 2.63 2.55 2dsmA9 MET 6 HG3 -0.03 -0.01 -0.10 -0.04 2.56 2.39 2dsmA9 MET 6 HE3 -0.02 -0.00 0.01 -0.04 2.10 2.04 2dsmA9 VAL 7 H -0.04 -0.02 -0.13 -0.55 8.24 7.51 2dsmA9 VAL 7 HA -0.09 0.04 0.49 -0.75 4.13 3.81 2dsmA9 VAL 7 HB -0.00 -0.05 0.08 -0.04 2.12 2.11 2dsmA9 VAL 7 HG13 -0.03 0.03 -0.04 -0.04 0.97 0.89 2dsmA9 VAL 7 HG23 -0.12 0.05 -0.06 -0.04 0.95 0.78 2dsmA9 ILE 8 H -0.26 0.08 0.13 -0.55 8.25 7.64 2dsmA9 ILE 8 HA -0.24 0.08 0.45 -0.75 4.18 3.72 2dsmA9 ILE 8 HB -0.30 0.04 -0.02 -0.04 1.89 1.57 2dsmA9 ILE 8 HG12 -0.14 0.02 0.07 -0.04 1.49 1.40 2dsmA9 ILE 8 HG13 -0.25 -0.07 0.18 -0.04 1.21 1.02 2dsmA9 ILE 8 HG23 -0.13 0.02 0.06 -0.04 0.93 0.84 2dsmA9 ILE 8 HD13 -0.51 0.04 -0.04 -0.04 0.88 0.33 2dsmA9 ASN 9 H -0.26 0.18 0.17 -0.55 8.53 8.08 2dsmA9 ASN 9 HA -0.48 0.15 0.60 -0.75 4.76 4.27 2dsmA9 ASN 9 HB2 -0.12 -0.03 0.06 -0.04 2.88 2.75 2dsmA9 ASN 9 HB3 -0.07 0.01 0.08 -0.04 2.79 2.76 2dsmA9 ASN 9 HD21 -0.00 -0.01 0.02 -0.04 7.03 7.00 2dsmA9 ASN 9 HD22 -0.02 0.01 -0.01 -0.04 7.74 7.67 2dsmA9 ASN 10 H -0.27 0.01 -0.14 -0.55 8.53 7.58 2dsmA9 ASN 10 HA -0.06 0.16 0.71 -0.75 4.76 4.82 2dsmA9 ASN 10 HB2 -0.07 -0.01 0.06 -0.04 2.88 2.82 2dsmA9 ASN 10 HB3 -0.08 -0.03 0.15 -0.04 2.79 2.78 2dsmA9 ASN 10 HD21 -0.02 -0.02 -0.01 -0.04 7.03 6.95 2dsmA9 ASN 10 HD22 0.02 0.02 -0.03 -0.04 7.74 7.70 2dsmA9 TRP 11 H 0.11 0.31 0.02 -0.55 7.97 7.87 2dsmA9 TRP 11 HA 0.04 -0.00 0.45 -0.75 4.62 4.35 2dsmA9 TRP 11 HB2 0.01 0.04 0.18 -0.04 3.23 3.42 2dsmA9 TRP 11 HB3 0.01 0.01 0.05 -0.04 3.23 3.26 2dsmA9 TRP 11 HD1 0.01 0.01 0.08 -0.04 7.22 7.29 2dsmA9 TRP 11 HE1 0.01 -0.02 0.03 -0.04 10.20 10.17 2dsmA9 TRP 11 HE3 0.02 -0.11 0.01 -0.04 7.59 7.46 2dsmA9 TRP 11 HZ2 0.01 -0.02 -0.04 -0.04 7.44 7.35 2dsmA9 TRP 11 HZ3 0.01 -0.06 -0.01 -0.04 7.13 7.03 2dsmA9 TRP 11 HH2 0.01 -0.05 -0.03 -0.04 7.19 7.08 2dsmA9 HIS 12 H 0.22 0.22 0.25 -0.55 8.41 8.55 2dsmA9 HIS 12 HA 0.08 0.18 0.68 -0.75 4.63 4.83 2dsmA9 HIS 12 HB2 0.03 0.04 0.07 -0.04 3.26 3.37 2dsmA9 HIS 12 HB3 0.05 -0.04 0.04 -0.04 3.20 3.21 2dsmA9 HIS 12 HD2 0.03 -0.03 -0.04 -0.04 6.97 6.89 2dsmA9 HIS 12 HE1 0.02 -0.00 0.01 -0.04 7.75 7.73 2dsmA9 ASP 13 H 0.29 -0.04 -0.14 -0.55 8.40 7.96 2dsmA9 ASP 13 HA 0.07 0.05 0.60 -0.75 4.63 4.60 2dsmA9 ASP 13 HB2 0.22 0.00 0.08 -0.04 2.71 2.97 2dsmA9 ASP 13 HB3 0.21 0.05 0.01 -0.04 2.70 2.93 2dsmA9 LYS 14 H -0.00 -0.01 0.15 -0.55 8.42 8.00 2dsmA9 LYS 14 HA -0.03 0.26 0.54 -0.75 4.32 4.34 2dsmA9 LYS 14 HB2 -0.03 -0.10 0.00 -0.04 1.87 1.69 2dsmA9 LYS 14 HB3 -0.04 0.05 -0.03 -0.04 1.79 1.73 2dsmA9 LYS 14 HG2 -0.10 0.08 -0.17 -0.04 1.46 1.23 2dsmA9 LYS 14 HG3 -0.11 0.04 -0.01 -0.04 1.46 1.35 2dsmA9 LYS 14 HD2 -0.11 0.01 -0.01 -0.04 1.69 1.54 2dsmA9 LYS 14 HD3 -0.05 -0.05 -0.02 -0.04 1.68 1.52 2dsmA9 LYS 14 HE2 -0.07 0.03 -0.03 -0.04 2.99 2.88 2dsmA9 LYS 14 HE3 -0.04 -0.03 -0.02 -0.04 2.99 2.86 2dsmA9 LEU 15 H -0.02 -0.11 0.02 -0.55 8.37 7.72 2dsmA9 LEU 15 HA -0.03 -0.09 0.32 -0.75 4.35 3.80 2dsmA9 LEU 15 HB2 -0.07 0.31 0.06 -0.04 1.64 1.90 2dsmA9 LEU 15 HB3 -0.06 -0.03 -0.05 -0.04 1.64 1.45 2dsmA9 LEU 15 HG -0.09 -0.05 -0.34 -0.04 1.64 1.12 2dsmA9 LEU 15 HD13 -0.17 0.02 -0.10 -0.04 0.93 0.64 2dsmA9 LEU 15 HD23 -0.07 -0.02 -0.05 -0.04 0.89 0.71 2dsmA9 THR 16 H -0.02 0.04 0.04 -0.55 8.28 7.79 2dsmA9 THR 16 HA -0.02 0.23 0.64 -0.75 4.39 4.48 2dsmA9 THR 16 HB -0.01 0.05 0.04 -0.04 4.32 4.36 2dsmA9 THR 16 HG23 -0.01 0.00 -0.04 -0.04 1.22 1.12 2dsmA9 GLU 17 H -0.02 0.14 0.14 -0.55 8.60 8.32 2dsmA9 GLU 17 HA -0.02 0.16 0.93 -0.75 4.29 4.60 2dsmA9 GLU 17 HB2 -0.02 0.01 0.10 -0.04 2.09 2.14 2dsmA9 GLU 17 HB3 -0.02 0.03 0.01 -0.04 1.99 1.96 2dsmA9 GLU 17 HG2 -0.02 0.07 -0.10 -0.04 2.34 2.25 2dsmA9 GLU 17 HG3 -0.02 -0.10 -0.33 -0.04 2.34 1.85 2dsmA9 THR 18 H -0.03 0.03 0.11 -0.55 8.28 7.85 2dsmA9 THR 18 HA -0.02 0.20 0.64 -0.75 4.39 4.46 2dsmA9 THR 18 HB -0.03 -0.03 -0.02 -0.04 4.32 4.19 2dsmA9 THR 18 HG23 -0.02 0.02 -0.10 -0.04 1.22 1.07 2dsmA9 ASP 19 H -0.03 0.09 0.14 -0.55 8.40 8.05 2dsmA9 ASP 19 HA -0.02 0.19 0.36 -0.75 4.63 4.40 2dsmA9 ASP 19 HB2 -0.02 0.00 0.21 -0.04 2.71 2.86 2dsmA9 ASP 19 HB3 -0.02 0.04 0.09 -0.04 2.70 2.76 2dsmA9 VAL 20 H -0.03 0.00 -0.71 -0.55 8.24 6.96 2dsmA9 VAL 20 HA -0.04 0.14 0.73 -0.75 4.13 4.19 2dsmA9 VAL 20 HB -0.03 0.01 0.08 -0.04 2.12 2.14 2dsmA9 VAL 20 HG13 -0.03 0.01 -0.12 -0.04 0.97 0.78 2dsmA9 VAL 20 HG23 -0.03 -0.04 -0.04 -0.04 0.95 0.81 2dsmA9 GLN 21 H -0.08 0.31 0.13 -0.55 8.47 8.29 2dsmA9 GLN 21 HA -0.07 0.20 0.86 -0.75 4.36 4.59 2dsmA9 GLN 21 HB2 -0.16 -0.04 -0.03 -0.04 2.15 1.88 2dsmA9 GLN 21 HB3 -0.09 0.06 -0.07 -0.04 2.02 1.87 2dsmA9 GLN 21 HG2 -0.11 -0.01 -0.11 -0.04 2.40 2.14 2dsmA9 GLN 21 HG3 -0.23 0.42 0.10 -0.04 2.39 2.65 2dsmA9 GLN 21 HE21 -0.42 0.20 -0.23 -0.04 6.97 6.48 2dsmA9 GLN 21 HE22 -0.37 -0.04 -0.15 -0.04 7.69 7.09 2dsmA9 ILE 22 H -0.07 0.24 0.14 -0.55 8.25 8.00 2dsmA9 ILE 22 HA -0.07 0.09 0.97 -0.75 4.18 4.41 2dsmA9 ILE 22 HB -0.04 0.04 -0.01 -0.04 1.89 1.84 2dsmA9 ILE 22 HG12 -0.04 -0.00 -0.38 -0.04 1.49 1.03 2dsmA9 ILE 22 HG13 -0.04 -0.02 -0.30 -0.04 1.21 0.81 2dsmA9 ILE 22 HG23 -0.03 0.06 -0.26 -0.04 0.93 0.65 2dsmA9 ILE 22 HD13 -0.03 0.02 -0.13 -0.04 0.88 0.69 2dsmA9 ASP 23 H -0.04 0.69 0.27 -0.55 8.40 8.77 2dsmA9 ASP 23 HA -0.02 0.15 0.48 -0.75 4.63 4.50 2dsmA9 ASP 23 HB2 0.02 -0.06 0.05 -0.04 2.71 2.68 2dsmA9 ASP 23 HB3 0.03 0.23 0.20 -0.04 2.70 3.12 2dsmA9 PHE 24 H 0.09 0.52 0.42 -0.55 8.34 8.82 2dsmA9 PHE 24 HA -0.10 0.10 0.37 -0.75 4.62 4.23 2dsmA9 PHE 24 HB2 -0.28 0.06 0.15 -0.04 3.15 3.04 2dsmA9 PHE 24 HB3 -0.27 -0.11 0.18 -0.04 3.06 2.81 2dsmA9 PHE 24 HD2 -0.60 -0.03 -0.04 -0.04 7.28 6.57 2dsmA9 PHE 24 HE2 -0.19 0.02 -0.03 -0.04 7.38 7.14 2dsmA9 PHE 24 HZ -0.06 0.02 -0.02 -0.04 7.32 7.22 2dsmA9 TYR 25 H 0.22 -0.05 -0.34 -0.55 8.29 7.57 2dsmA9 TYR 25 HA -0.23 0.19 0.38 -0.75 4.56 4.15 2dsmA9 TYR 25 HB2 0.02 -0.10 -0.00 -0.04 3.06 2.94 2dsmA9 TYR 25 HB3 -0.01 0.08 0.08 -0.04 2.98 3.09 2dsmA9 TYR 25 HD2 0.10 -0.03 0.03 -0.04 7.15 7.20 2dsmA9 TYR 25 HE2 0.17 0.01 -0.01 -0.04 6.85 6.97 2dsmA9 GLY 26 H -0.03 0.45 -0.48 -0.55 8.43 7.83 2dsmA9 GLY 26 HA2 -0.04 0.05 0.22 -0.51 4.01 3.73 2dsmA9 GLY 26 HA3 -0.03 0.17 0.67 -0.51 4.01 4.30 2dsmA9 ASP 27 H 0.02 0.06 -0.02 -0.55 8.40 7.92 2dsmA9 ASP 27 HA -0.00 0.24 0.90 -0.75 4.63 5.02 2dsmA9 ASP 27 HB2 0.02 0.09 -0.13 -0.04 2.71 2.64 2dsmA9 ASP 27 HB3 0.03 -0.16 0.04 -0.04 2.70 2.57 2dsmA9 GLU 28 H -0.02 0.19 0.10 -0.55 8.60 8.32 2dsmA9 GLU 28 HA -0.05 0.12 0.49 -0.75 4.29 4.10 2dsmA9 GLU 28 HB2 -0.02 -0.02 0.15 -0.04 2.09 2.16 2dsmA9 GLU 28 HB3 -0.03 0.02 -0.05 -0.04 1.99 1.88 2dsmA9 GLU 28 HG2 -0.03 0.01 -0.04 -0.04 2.34 2.25 2dsmA9 GLU 28 HG3 -0.04 0.05 -0.11 -0.04 2.34 2.21 2dsmA9 VAL 29 H -0.09 0.72 0.37 -0.55 8.24 8.68 2dsmA9 VAL 29 HA -0.05 0.10 0.94 -0.75 4.13 4.37 2dsmA9 VAL 29 HB -0.28 -0.01 -0.03 -0.04 2.12 1.76 2dsmA9 VAL 29 HG13 -0.14 0.02 -0.26 -0.04 0.97 0.56 2dsmA9 VAL 29 HG23 -0.05 -0.00 -0.14 -0.04 0.95 0.72 2dsmA9 THR 30 H -0.03 0.11 0.07 -0.55 8.28 7.88 2dsmA9 THR 30 HA -0.05 0.29 0.63 -0.75 4.39 4.50 2dsmA9 THR 30 HB -0.01 0.07 0.16 -0.04 4.32 4.50 2dsmA9 THR 30 HG23 -0.02 0.02 -0.01 -0.04 1.22 1.16 2dsmA9 PRO 31 HA 0.14 0.11 0.30 -0.51 4.44 4.48 2dsmA9 PRO 31 HB2 0.04 0.05 0.03 -0.04 2.28 2.36 2dsmA9 PRO 31 HB3 0.04 0.04 0.14 -0.04 2.02 2.20 2dsmA9 PRO 31 HG2 0.01 0.02 0.06 -0.04 2.03 2.07 2dsmA9 PRO 31 HG3 -0.00 0.03 0.12 -0.04 2.03 2.13 2dsmA9 PRO 31 HD2 -0.01 0.03 0.27 -0.04 3.68 3.93 2dsmA9 PRO 31 HD3 -0.02 0.35 0.33 -0.04 3.65 4.27 2dsmA9 VAL 32 H 0.04 -0.01 -0.70 -0.55 8.24 7.02 2dsmA9 VAL 32 HA 0.04 0.24 0.81 -0.75 4.13 4.47 2dsmA9 VAL 32 HB 0.02 0.01 0.14 -0.04 2.12 2.24 2dsmA9 VAL 32 HG13 0.01 0.00 -0.09 -0.04 0.97 0.86 2dsmA9 VAL 32 HG23 0.01 -0.02 -0.11 -0.04 0.95 0.79 2dsmA9 ASP 33 H 0.11 0.52 -0.16 -0.55 8.40 8.32 2dsmA9 ASP 33 HA 0.05 0.14 0.81 -0.75 4.63 4.88 2dsmA9 ASP 33 HB2 0.07 0.12 0.02 -0.04 2.71 2.87 2dsmA9 ASP 33 HB3 0.07 -0.04 0.03 -0.04 2.70 2.72 2dsmA9 ASP 34 H 0.06 0.10 0.14 -0.55 8.40 8.15 2dsmA9 ASP 34 HA 0.00 0.17 0.55 -0.75 4.63 4.60 2dsmA9 ASP 34 HB2 0.03 -0.11 0.23 -0.04 2.71 2.81 2dsmA9 ASP 34 HB3 0.00 0.04 0.06 -0.04 2.70 2.75 2dsmA9 TYR 35 H -0.16 0.38 0.28 -0.55 8.29 8.24 2dsmA9 TYR 35 HA -0.02 -0.02 0.81 -0.75 4.56 4.58 2dsmA9 TYR 35 HB2 -0.02 -0.04 -0.14 -0.04 3.06 2.82 2dsmA9 TYR 35 HB3 -0.01 -0.04 -0.34 -0.04 2.98 2.55 2dsmA9 TYR 35 HD2 -0.02 0.06 -0.34 -0.04 7.15 6.81 2dsmA9 TYR 35 HE2 -0.01 0.02 -0.14 -0.04 6.85 6.67 2dsmA9 VAL 36 H 0.12 0.66 0.32 -0.55 8.24 8.79 2dsmA9 VAL 36 HA -0.12 0.19 0.69 -0.75 4.13 4.14 2dsmA9 VAL 36 HB -0.02 -0.06 0.00 -0.04 2.12 2.01 2dsmA9 VAL 36 HG13 -0.05 0.01 -0.13 -0.04 0.97 0.76 2dsmA9 VAL 36 HG23 -0.07 0.00 -0.18 -0.04 0.95 0.66 2dsmA9 ILE 37 H -0.01 0.24 0.11 -0.55 8.25 8.04 2dsmA9 ILE 37 HA 0.04 0.27 1.10 -0.75 4.18 4.83 2dsmA9 ILE 37 HB 0.04 0.01 0.09 -0.04 1.89 1.99 2dsmA9 ILE 37 HG12 0.16 -0.01 -0.25 -0.04 1.49 1.35 2dsmA9 ILE 37 HG13 0.23 -0.06 -0.23 -0.04 1.21 1.11 2dsmA9 ILE 37 HG23 0.03 -0.01 -0.38 -0.04 0.93 0.54 2dsmA9 ILE 37 HD13 0.14 0.03 -0.12 -0.04 0.88 0.89 2dsmA9 ASP 38 H -0.03 0.59 0.15 -0.55 8.40 8.57 2dsmA9 ASP 38 HA -0.02 0.29 0.89 -0.75 4.63 5.04 2dsmA9 ASP 38 HB2 0.06 0.00 0.11 -0.04 2.71 2.84 2dsmA9 ASP 38 HB3 0.20 0.01 -0.04 -0.04 2.70 2.83 2dsmA9 GLY 39 H 0.01 0.36 0.02 -0.55 8.43 8.27 2dsmA9 GLY 39 HA2 0.05 0.05 0.35 -0.51 4.01 3.95 2dsmA9 GLY 39 HA3 0.06 0.09 0.28 -0.51 4.01 3.93 2dsmA9 GLY 40 H 0.03 0.04 -0.65 -0.55 8.43 7.31 2dsmA9 GLY 40 HA2 0.03 0.02 0.26 -0.51 4.01 3.81 2dsmA9 GLY 40 HA3 0.04 0.21 0.65 -0.51 4.01 4.40 2dsmA9 GLU 41 H 0.05 0.24 -0.12 -0.55 8.60 8.23 2dsmA9 GLU 41 HA 0.03 0.24 0.87 -0.75 4.29 4.67 2dsmA9 GLU 41 HB2 0.05 0.04 0.05 -0.04 2.09 2.20 2dsmA9 GLU 41 HB3 0.07 0.00 0.07 -0.04 1.99 2.10 2dsmA9 GLU 41 HG2 0.08 0.05 -0.03 -0.04 2.34 2.40 2dsmA9 GLU 41 HG3 0.09 -0.01 -0.12 -0.04 2.34 2.26 2dsmA9 ILE 42 H -0.01 0.24 0.20 -0.55 8.25 8.13 2dsmA9 ILE 42 HA 0.03 0.18 0.68 -0.75 4.18 4.31 2dsmA9 ILE 42 HB -0.07 0.26 0.09 -0.04 1.89 2.13 2dsmA9 ILE 42 HG12 -0.03 0.02 -0.17 -0.04 1.49 1.27 2dsmA9 ILE 42 HG13 -0.03 -0.01 -0.07 -0.04 1.21 1.06 2dsmA9 ILE 42 HG23 -0.17 -0.04 -0.29 -0.04 0.93 0.39 2dsmA9 ILE 42 HD13 -0.17 0.02 -0.09 -0.04 0.88 0.60 2dsmA9 ILE 43 H 0.03 0.82 0.36 -0.55 8.25 8.91 2dsmA9 ILE 43 HA -0.02 -0.08 0.92 -0.75 4.18 4.25 2dsmA9 ILE 43 HB -0.11 0.03 0.11 -0.04 1.89 1.87 2dsmA9 ILE 43 HG12 -1.32 -0.01 -0.04 -0.04 1.49 0.08 2dsmA9 ILE 43 HG13 -0.64 0.06 -0.20 -0.04 1.21 0.39 2dsmA9 ILE 43 HG23 -0.01 0.04 -0.10 -0.04 0.93 0.82 2dsmA9 ILE 43 HD13 -0.34 0.02 -0.16 -0.04 0.88 0.36 2dsmA9 LEU 44 H 0.07 0.06 0.13 -0.55 8.37 8.08 2dsmA9 LEU 44 HA 0.11 0.25 0.73 -0.75 4.35 4.69 2dsmA9 LEU 44 HB2 0.05 0.02 0.16 -0.04 1.64 1.82 2dsmA9 LEU 44 HB3 0.04 -0.13 0.12 -0.04 1.64 1.63 2dsmA9 LEU 44 HG 0.05 0.13 0.09 -0.04 1.64 1.87 2dsmA9 LEU 44 HD13 0.01 0.02 0.00 -0.04 0.93 0.92 2dsmA9 LEU 44 HD23 0.03 -0.00 0.07 -0.04 0.89 0.94 2dsmA9 ARG 45 H 0.06 0.82 0.33 -0.55 8.46 9.12 2dsmA9 ARG 45 HA 0.02 0.04 0.18 -0.75 4.34 3.82 2dsmA9 ARG 45 HB2 0.02 0.08 0.04 -0.04 1.90 2.00 2dsmA9 ARG 45 HB3 0.01 0.04 -0.02 -0.04 1.80 1.79 2dsmA9 ARG 45 HG2 -0.00 -0.05 -0.31 -0.04 1.67 1.26 2dsmA9 ARG 45 HG3 -0.01 0.00 -0.14 -0.04 1.67 1.48 2dsmA9 ARG 45 HD2 -0.01 -0.05 -0.08 -0.04 3.22 3.04 2dsmA9 ARG 45 HD3 -0.03 0.07 -0.09 -0.04 3.22 3.12 2dsmA9 GLU 46 H 0.02 0.01 -0.76 -0.55 8.60 7.32 2dsmA9 GLU 46 HA 0.00 0.15 0.42 -0.75 4.29 4.11 2dsmA9 GLU 46 HB2 -0.00 0.02 0.07 -0.04 2.09 2.14 2dsmA9 GLU 46 HB3 -0.01 -0.08 0.10 -0.04 1.99 1.95 2dsmA9 GLU 46 HG2 -0.02 0.02 -0.12 -0.04 2.34 2.18 2dsmA9 GLU 46 HG3 -0.01 0.04 0.02 -0.04 2.34 2.34 2dsmA9 ASN 47 H 0.02 0.22 0.01 -0.55 8.53 8.23 2dsmA9 ASN 47 HA 0.02 0.23 0.63 -0.75 4.76 4.89 2dsmA9 ASN 47 HB2 -0.12 0.02 0.05 -0.04 2.88 2.79 2dsmA9 ASN 47 HB3 0.06 -0.01 0.06 -0.04 2.79 2.86 2dsmA9 ASN 47 HD21 -0.10 0.02 -0.01 -0.04 7.03 6.91 2dsmA9 ASN 47 HD22 -0.04 0.05 0.03 -0.04 7.74 7.73 2dsmA9 LEU 48 H 0.04 0.26 -0.54 -0.55 8.37 7.58 2dsmA9 LEU 48 HA 0.08 -0.02 0.34 -0.75 4.35 4.00 2dsmA9 LEU 48 HB2 0.03 0.07 -0.18 -0.04 1.64 1.51 2dsmA9 LEU 48 HB3 0.03 0.18 -0.08 -0.04 1.64 1.73 2dsmA9 LEU 48 HG 0.03 -0.05 -0.18 -0.04 1.64 1.40 2dsmA9 LEU 48 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 2dsmA9 LEU 48 HD23 -0.01 0.03 -0.12 -0.04 0.89 0.75 2dsmA9 GLU 49 H 0.04 0.26 -0.48 -0.55 8.60 7.88 2dsmA9 GLU 49 HA 0.03 0.08 0.32 -0.75 4.29 3.97 2dsmA9 GLU 49 HB2 0.02 0.10 0.08 -0.04 2.09 2.25 2dsmA9 GLU 49 HB3 0.04 -0.03 0.03 -0.04 1.99 1.99 2dsmA9 GLU 49 HG2 0.02 0.02 -0.03 -0.04 2.34 2.31 2dsmA9 GLU 49 HG3 0.03 0.00 -0.23 -0.04 2.34 2.09 2dsmA9 ARG 50 H 0.10 0.44 -0.31 -0.55 8.46 8.13 2dsmA9 ARG 50 HA 0.04 0.12 0.37 -0.75 4.34 4.13 2dsmA9 ARG 50 HB2 0.18 0.11 0.15 -0.04 1.90 2.30 2dsmA9 ARG 50 HB3 0.10 0.01 0.00 -0.04 1.80 1.86 2dsmA9 ARG 50 HG2 0.10 0.01 0.02 -0.04 1.67 1.77 2dsmA9 ARG 50 HG3 0.05 0.03 0.01 -0.04 1.67 1.72 2dsmA9 ARG 50 HD2 0.06 -0.17 -0.03 -0.04 3.22 3.03 2dsmA9 ARG 50 HD3 0.06 0.00 0.06 -0.04 3.22 3.30 2dsmA9 TYR 51 H 0.22 0.23 -0.10 -0.55 8.29 8.09 2dsmA9 TYR 51 HA -0.07 0.08 0.45 -0.75 4.56 4.26 2dsmA9 TYR 51 HB2 -0.02 0.01 0.17 -0.04 3.06 3.18 2dsmA9 TYR 51 HB3 -0.05 -0.00 -0.00 -0.04 2.98 2.88 2dsmA9 TYR 51 HD2 -0.13 -0.03 -0.02 -0.04 7.15 6.92 2dsmA9 TYR 51 HE2 -0.85 0.07 -0.01 -0.04 6.85 6.03 2dsmA9 LEU 52 H 0.10 0.78 -0.05 -0.55 8.37 8.66 2dsmA9 LEU 52 HA 0.02 -0.16 0.49 -0.75 4.35 3.94 2dsmA9 LEU 52 HB2 0.03 0.12 -0.00 -0.04 1.64 1.74 2dsmA9 LEU 52 HB3 0.01 0.04 0.01 -0.04 1.64 1.66 2dsmA9 LEU 52 HG 0.04 0.07 -0.06 -0.04 1.64 1.64 2dsmA9 LEU 52 HD13 -0.00 0.00 -0.11 -0.04 0.93 0.78 2dsmA9 LEU 52 HD23 -0.02 -0.03 -0.17 -0.04 0.89 0.63 2dsmA9 ARG 53 H 0.02 0.19 -0.58 -0.55 8.46 7.54 2dsmA9 ARG 53 HA 0.00 0.08 0.50 -0.75 4.34 4.16 2dsmA9 ARG 53 HB2 0.01 0.12 0.14 -0.04 1.90 2.13 2dsmA9 ARG 53 HB3 0.00 0.06 0.14 -0.04 1.80 1.96 2dsmA9 ARG 53 HG2 -0.01 -0.00 -0.05 -0.04 1.67 1.57 2dsmA9 ARG 53 HG3 -0.00 -0.01 0.09 -0.04 1.67 1.71 2dsmA9 ARG 53 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.13 2dsmA9 ARG 53 HD3 0.00 -0.03 -0.00 -0.04 3.22 3.15 2dsmA9 GLU 54 H -0.05 0.19 -0.28 -0.55 8.60 7.90 2dsmA9 GLU 54 HA -0.06 0.15 0.75 -0.75 4.29 4.38 2dsmA9 GLU 54 HB2 -0.22 -0.09 0.26 -0.04 2.09 2.00 2dsmA9 GLU 54 HB3 -0.14 -0.02 0.03 -0.04 1.99 1.83 2dsmA9 GLU 54 HG2 -0.07 0.01 -0.04 -0.04 2.34 2.20 2dsmA9 GLU 54 HG3 -0.09 0.21 0.06 -0.04 2.34 2.47 2dsmA9 GLN 55 H -0.12 0.27 0.24 -0.55 8.47 8.32 2dsmA9 GLN 55 HA 0.00 0.23 0.85 -0.75 4.36 4.69 2dsmA9 GLN 55 HB2 0.08 0.45 0.15 -0.04 2.15 2.78 2dsmA9 GLN 55 HB3 -0.05 -0.04 0.07 -0.04 2.02 1.96 2dsmA9 GLN 55 HG2 -0.07 -0.16 0.03 -0.04 2.40 2.17 2dsmA9 GLN 55 HG3 -0.06 0.02 -0.11 -0.04 2.39 2.20 2dsmA9 GLN 55 HE21 -1.15 -0.01 0.09 -0.04 6.97 5.85 2dsmA9 GLN 55 HE22 -0.80 -0.12 0.16 -0.04 7.69 6.89 2dsmA9 LEU 56 H -0.01 0.37 0.18 -0.55 8.37 8.37 2dsmA9 LEU 56 HA -0.00 -0.10 0.42 -0.75 4.35 3.92 2dsmA9 LEU 56 HB2 0.09 0.23 -0.17 -0.04 1.64 1.75 2dsmA9 LEU 56 HB3 0.32 0.18 0.03 -0.04 1.64 2.13 2dsmA9 LEU 56 HG 0.05 -0.07 0.19 -0.04 1.64 1.76 2dsmA9 LEU 56 HD13 0.03 -0.00 0.04 -0.04 0.93 0.95 2dsmA9 LEU 56 HD23 0.23 -0.00 0.01 -0.04 0.89 1.09 2dsmA9 GLY 57 H -0.02 0.08 -0.21 -0.55 8.43 7.73 2dsmA9 GLY 57 HA2 -0.08 -0.11 0.26 -0.51 4.01 3.56 2dsmA9 GLY 57 HA3 -0.38 0.18 0.44 -0.51 4.01 3.75 2dsmA9 PHE 58 H -0.08 0.33 -0.86 -0.55 8.34 7.19 2dsmA9 PHE 58 HA 0.06 0.09 0.69 -0.75 4.62 4.71 2dsmA9 PHE 58 HB2 0.17 0.07 -0.03 -0.04 3.15 3.32 2dsmA9 PHE 58 HB3 0.12 -0.02 -0.08 -0.04 3.06 3.04 2dsmA9 PHE 58 HD2 0.06 0.15 0.03 -0.04 7.28 7.47 2dsmA9 PHE 58 HE2 0.03 -0.04 0.03 -0.04 7.38 7.36 2dsmA9 PHE 58 HZ 0.03 -0.06 0.02 -0.04 7.32 7.28 2dsmA9 GLU 59 H 0.16 0.18 0.08 -0.55 8.60 8.47 2dsmA9 GLU 59 HA 0.12 0.16 0.92 -0.75 4.29 4.74 2dsmA9 GLU 59 HB2 0.08 -0.00 0.06 -0.04 2.09 2.19 2dsmA9 GLU 59 HB3 0.07 0.00 0.19 -0.04 1.99 2.21 2dsmA9 GLU 59 HG2 0.06 0.00 -0.24 -0.04 2.34 2.12 2dsmA9 GLU 59 HG3 0.06 0.01 -0.02 -0.04 2.34 2.35 2dsmA9 PHE 60 H 0.25 0.25 -0.05 -0.55 8.34 8.24 2dsmA9 PHE 60 HA 0.02 0.06 0.51 -0.75 4.62 4.45 2dsmA9 PHE 60 HB2 0.02 0.05 0.12 -0.04 3.15 3.29 2dsmA9 PHE 60 HB3 -0.00 -0.01 0.17 -0.04 3.06 3.18 2dsmA9 PHE 60 HD2 -0.02 -0.01 -0.06 -0.04 7.28 7.14 2dsmA9 PHE 60 HE2 -0.11 -0.02 -0.01 -0.04 7.38 7.20 2dsmA9 PHE 60 HZ -0.07 -0.02 -0.00 -0.04 7.32 7.18 2dsmA9 LYS 61 H -0.13 0.23 0.26 -0.55 8.42 8.24 2dsmA9 LYS 61 HA 0.02 0.13 0.65 -0.75 4.32 4.36 2dsmA9 LYS 61 HB2 -0.05 0.02 0.08 -0.04 1.87 1.88 2dsmA9 LYS 61 HB3 -0.02 0.10 0.10 -0.04 1.79 1.92 2dsmA9 LYS 61 HG2 0.02 -0.02 -0.23 -0.04 1.46 1.19 2dsmA9 LYS 61 HG3 0.01 0.01 -0.01 -0.04 1.46 1.43 2dsmA9 LYS 61 HD2 0.01 -0.04 0.06 -0.04 1.69 1.68 2dsmA9 LYS 61 HD3 0.03 -0.01 -0.09 -0.04 1.68 1.57 2dsmA9 LYS 61 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2dsmA9 LYS 61 HE3 0.01 0.04 0.00 -0.04 2.99 3.00 2dsmA9 ASN 62 H -0.01 0.23 0.16 -0.55 8.53 8.37 2dsmA9 ASN 62 HA -0.05 0.20 0.57 -0.75 4.76 4.72 2dsmA9 ASN 62 HB2 -0.01 -0.11 0.18 -0.04 2.88 2.90 2dsmA9 ASN 62 HB3 0.01 0.15 -0.04 -0.04 2.79 2.86 2dsmA9 ASN 62 HD21 0.01 0.02 0.02 -0.04 7.03 7.04 2dsmA9 ASN 62 HD22 0.01 0.06 -0.02 -0.04 7.74 7.75 2dsmA9 ALA 63 H -0.02 0.16 0.13 -0.55 8.40 8.12 2dsmA9 ALA 63 HA -0.01 0.14 0.44 -0.75 4.34 4.15 2dsmA9 ALA 63 HB3 -0.01 0.00 0.08 -0.04 1.41 1.45 2dsmA9 GLN 64 H 0.00 0.00 -0.23 -0.55 8.47 7.70 2dsmA9 GLN 64 HA 0.01 0.01 0.20 -0.75 4.36 3.83 2dsmA9 GLN 64 HB2 0.01 0.04 -0.26 -0.04 2.15 1.90 2dsmA9 GLN 64 HB3 0.01 0.12 0.27 -0.04 2.02 2.38 2dsmA9 GLN 64 HG2 0.01 -0.02 -0.00 -0.04 2.40 2.35 2dsmA9 GLN 64 HG3 0.02 0.02 0.02 -0.04 2.39 2.40 2dsmA9 GLN 64 HE21 0.02 0.03 0.06 -0.04 6.97 7.04 2dsmA9 GLN 64 HE22 0.02 -0.03 0.02 -0.04 7.69 7.66 2dsmA9 LEU 65 H 0.01 0.00 -0.17 -0.55 8.37 7.67 2dsmA9 LEU 65 HA 0.03 0.15 0.38 -0.75 4.35 4.15 2dsmA9 LEU 65 HB2 0.01 -0.01 0.02 -0.04 1.64 1.61 2dsmA9 LEU 65 HB3 0.02 -0.03 0.15 -0.04 1.64 1.74 2dsmA9 LEU 65 HG 0.08 -0.02 -0.17 -0.04 1.64 1.49 2dsmA9 LEU 65 HD13 0.01 0.02 -0.10 -0.04 0.93 0.82 2dsmA9 LEU 65 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.82 2dsmA9 GLU 66 H 0.04 0.42 0.23 -0.55 8.60 8.75 2dsmA9 GLU 66 HA -0.01 0.06 0.58 -0.75 4.29 4.16 2dsmA9 GLU 66 HB2 0.03 0.05 0.09 -0.04 2.09 2.22 2dsmA9 GLU 66 HB3 0.05 0.01 0.24 -0.04 1.99 2.25 2dsmA9 GLU 66 HG2 0.07 -0.00 0.02 -0.04 2.34 2.40 2dsmA9 GLU 66 HG3 0.10 -0.03 -0.07 -0.04 2.34 2.29 2dsmA9 HIS 67 H 0.05 0.43 0.02 -0.55 8.41 8.36 2dsmA9 HIS 67 HA 0.06 0.12 0.85 -0.75 4.63 4.90 2dsmA9 HIS 67 HB2 0.03 -0.04 -0.22 -0.04 3.26 3.00 2dsmA9 HIS 67 HB3 0.05 -0.01 0.03 -0.04 3.20 3.23 2dsmA9 HIS 67 HD2 0.04 -0.04 0.01 -0.04 6.97 6.94 2dsmA9 HIS 67 HE1 0.07 0.00 -0.02 -0.04 7.75 7.75 2dsmA9 HIS 68 H 0.01 0.13 0.03 -0.55 8.41 8.03 2dsmA9 HIS 68 HA -0.17 0.05 0.57 -0.75 4.63 4.32 2dsmA9 HIS 68 HB2 -0.09 0.02 0.07 -0.04 3.26 3.22 2dsmA9 HIS 68 HB3 -0.17 -0.02 0.03 -0.04 3.20 3.00 2dsmA9 HIS 68 HD2 -0.11 -0.01 0.01 -0.04 6.97 6.81 2dsmA9 HIS 68 HE1 -0.01 0.02 -0.05 -0.04 7.75 7.66 2dsmA9 HIS 69 H -0.33 0.05 0.10 -0.55 8.41 7.68 2dsmA9 HIS 69 HA -0.14 -0.07 0.42 -0.75 4.63 4.08 2dsmA9 HIS 69 HB2 -0.14 0.31 0.17 -0.04 3.26 3.57 2dsmA9 HIS 69 HB3 -0.02 -0.03 -0.09 -0.04 3.20 3.02 2dsmA9 HIS 69 HD2 -0.09 0.00 -0.22 -0.04 6.97 6.62 2dsmA9 HIS 69 HE1 0.02 0.01 0.01 -0.04 7.75 7.75 2dsmA9 HIS 70 H -0.12 0.08 0.15 -0.55 8.41 7.98 2dsmA9 HIS 70 HA 0.18 0.23 0.64 -0.75 4.63 4.92 2dsmA9 HIS 70 HB2 0.10 -0.01 0.06 -0.04 3.26 3.37 2dsmA9 HIS 70 HB3 0.09 0.02 0.08 -0.04 3.20 3.35 2dsmA9 HIS 70 HD2 0.09 0.14 -0.11 -0.04 6.97 7.05 2dsmA9 HIS 70 HE1 -0.01 -0.00 0.02 -0.04 7.75 7.71 2dsmA9 HIS 71 H 0.24 0.06 0.04 -0.55 8.41 8.20 2dsmA9 HIS 71 HA 0.13 0.12 0.55 -0.75 4.63 4.68 2dsmA9 HIS 71 HB2 0.10 0.10 -0.13 -0.04 3.26 3.28 2dsmA9 HIS 71 HB3 0.10 -0.03 0.00 -0.04 3.20 3.23 2dsmA9 HIS 71 HD2 0.05 0.04 0.05 -0.04 6.97 7.06 2dsmA9 HIS 71 HE1 -0.00 0.04 -0.05 -0.04 7.75 7.69 2dsmA9 HIS 72 H -0.35 0.15 -0.01 -0.55 8.41 7.66 2dsmA9 HIS 72 HA -0.05 0.21 0.52 -0.75 4.63 4.56 2dsmA9 HIS 72 HB2 -0.10 0.05 -0.18 -0.04 3.26 2.99 2dsmA9 HIS 72 HB3 -0.12 0.03 -0.01 -0.04 3.20 3.06 2dsmA9 HIS 72 HD2 -0.08 0.01 0.04 -0.04 6.97 6.90 2dsmA9 HIS 72 HE1 -0.06 0.00 0.00 -0.04 7.75 7.65