============================================================================= 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 47.275 3.223 7.720 -99.200 -91.000 TRP6 11 1.020 46.961 0.999 8.446 -99.200 -91.000 HIS 12 0.900 47.617 5.451 -2.117 -99.200 -91.000 PHE 24 1.000 15.904 4.720 -12.733 -99.200 -91.000 TYR 25 0.840 20.601 5.236 -16.471 -99.200 -91.000 TYR 35 0.840 23.369 12.659 -4.112 -99.200 -91.000 TYR 51 0.840 14.627 9.746 -12.447 -99.200 -91.000 PHE 58 1.000 8.169 18.663 -8.343 -99.200 -91.000 PHE 60 1.000 4.343 13.912 -9.726 -99.200 -91.000 HIS 67 0.900 -5.622 -2.943 -9.077 -99.200 -91.000 HIS 68 0.900 -13.295 -2.223 -8.698 -99.200 -91.000 HIS 69 0.900 -10.006 6.964 -10.570 -99.200 -91.000 HIS 70 0.900 -7.650 0.531 -15.376 -99.200 -91.000 HIS 71 0.900 -5.078 7.819 -12.785 -99.200 -91.000 HIS 72 0.900 -2.926 2.951 -17.698 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dsmA7 MET 1 HA -0.01 -0.10 0.19 -0.75 4.52 3.85 2dsmA7 MET 1 HB2 -0.00 -0.05 -0.05 -0.04 2.15 2.01 2dsmA7 MET 1 HB3 0.00 0.13 -0.08 -0.04 2.03 2.05 2dsmA7 MET 1 HG2 -0.00 -0.00 0.02 -0.04 2.63 2.60 2dsmA7 MET 1 HG3 -0.01 -0.02 0.04 -0.04 2.56 2.54 2dsmA7 MET 1 HE3 -0.03 -0.00 0.03 -0.04 2.10 2.06 2dsmA7 VAL 2 H -0.00 0.09 0.09 -0.55 8.24 7.87 2dsmA7 VAL 2 HA 0.00 0.15 0.88 -0.75 4.13 4.41 2dsmA7 VAL 2 HB 0.00 -0.04 0.05 -0.04 2.12 2.09 2dsmA7 VAL 2 HG13 0.00 0.01 -0.03 -0.04 0.97 0.91 2dsmA7 VAL 2 HG23 0.00 0.00 0.03 -0.04 0.95 0.94 2dsmA7 GLU 3 H 0.01 0.09 0.07 -0.55 8.60 8.23 2dsmA7 GLU 3 HA 0.01 -0.06 0.36 -0.75 4.29 3.85 2dsmA7 GLU 3 HB2 0.01 0.24 0.18 -0.04 2.09 2.47 2dsmA7 GLU 3 HB3 0.01 -0.02 0.07 -0.04 1.99 2.01 2dsmA7 GLU 3 HG2 0.01 -0.01 0.02 -0.04 2.34 2.32 2dsmA7 GLU 3 HG3 0.01 -0.06 -0.16 -0.04 2.34 2.09 2dsmA7 ASN 4 H 0.02 0.10 -0.05 -0.55 8.53 8.05 2dsmA7 ASN 4 HA 0.02 0.25 0.90 -0.75 4.76 5.17 2dsmA7 ASN 4 HB2 0.04 0.00 -0.00 -0.04 2.88 2.88 2dsmA7 ASN 4 HB3 0.02 0.13 -0.31 -0.04 2.79 2.59 2dsmA7 ASN 4 HD21 0.05 -0.02 0.00 -0.04 7.03 7.02 2dsmA7 ASN 4 HD22 0.06 0.02 -0.02 -0.04 7.74 7.76 2dsmA7 PRO 5 HA 0.02 0.14 0.56 -0.51 4.44 4.65 2dsmA7 PRO 5 HB2 0.01 0.02 0.10 -0.04 2.28 2.37 2dsmA7 PRO 5 HB3 0.01 0.01 0.04 -0.04 2.02 2.05 2dsmA7 PRO 5 HG2 0.02 0.04 -0.05 -0.04 2.03 2.00 2dsmA7 PRO 5 HG3 0.01 0.04 -0.02 -0.04 2.03 2.03 2dsmA7 PRO 5 HD2 0.02 0.14 0.13 -0.04 3.68 3.93 2dsmA7 PRO 5 HD3 0.02 0.17 -0.22 -0.04 3.65 3.57 2dsmA7 MET 6 H 0.03 0.12 -0.42 -0.55 8.47 7.66 2dsmA7 MET 6 HA 0.03 0.10 0.82 -0.75 4.52 4.72 2dsmA7 MET 6 HB2 0.05 -0.00 0.15 -0.04 2.15 2.31 2dsmA7 MET 6 HB3 0.06 0.14 0.06 -0.04 2.03 2.24 2dsmA7 MET 6 HG2 0.03 0.02 -0.03 -0.04 2.63 2.62 2dsmA7 MET 6 HG3 0.03 -0.06 -0.07 -0.04 2.56 2.42 2dsmA7 MET 6 HE3 0.03 -0.00 -0.00 -0.04 2.10 2.08 2dsmA7 VAL 7 H 0.02 0.25 0.07 -0.55 8.24 8.02 2dsmA7 VAL 7 HA 0.03 0.21 0.77 -0.75 4.13 4.38 2dsmA7 VAL 7 HB 0.00 -0.01 0.06 -0.04 2.12 2.13 2dsmA7 VAL 7 HG13 0.02 0.01 -0.14 -0.04 0.97 0.82 2dsmA7 VAL 7 HG23 0.00 0.01 -0.07 -0.04 0.95 0.85 2dsmA7 ILE 8 H 0.01 0.02 0.02 -0.55 8.25 7.74 2dsmA7 ILE 8 HA -0.02 0.10 0.72 -0.75 4.18 4.23 2dsmA7 ILE 8 HB 0.00 0.01 0.10 -0.04 1.89 1.97 2dsmA7 ILE 8 HG12 -0.00 0.03 0.02 -0.04 1.49 1.49 2dsmA7 ILE 8 HG13 -0.01 0.03 -0.03 -0.04 1.21 1.16 2dsmA7 ILE 8 HG23 -0.01 0.01 -0.09 -0.04 0.93 0.79 2dsmA7 ILE 8 HD13 0.00 -0.04 0.04 -0.04 0.88 0.85 2dsmA7 ASN 9 H -0.06 0.11 0.09 -0.55 8.53 8.12 2dsmA7 ASN 9 HA -0.17 -0.01 0.33 -0.75 4.76 4.16 2dsmA7 ASN 9 HB2 -0.04 -0.04 -0.06 -0.04 2.88 2.70 2dsmA7 ASN 9 HB3 0.01 0.23 0.26 -0.04 2.79 3.25 2dsmA7 ASN 9 HD21 -0.10 -0.02 -0.00 -0.04 7.03 6.87 2dsmA7 ASN 9 HD22 -0.10 0.00 -0.04 -0.04 7.74 7.56 2dsmA7 ASN 10 H -0.18 0.10 -0.01 -0.55 8.53 7.90 2dsmA7 ASN 10 HA 0.02 0.15 0.54 -0.75 4.76 4.72 2dsmA7 ASN 10 HB2 0.02 -0.00 -0.09 -0.04 2.88 2.77 2dsmA7 ASN 10 HB3 -0.02 0.17 -0.10 -0.04 2.79 2.80 2dsmA7 ASN 10 HD21 -0.05 0.04 -0.12 -0.04 7.03 6.86 2dsmA7 ASN 10 HD22 -0.08 -0.02 0.02 -0.04 7.74 7.62 2dsmA7 TRP 11 H 0.23 0.21 0.16 -0.55 7.97 8.02 2dsmA7 TRP 11 HA 0.03 0.19 0.78 -0.75 4.62 4.88 2dsmA7 TRP 11 HB2 0.02 -0.06 0.15 -0.04 3.23 3.30 2dsmA7 TRP 11 HB3 0.02 -0.01 -0.00 -0.04 3.23 3.20 2dsmA7 TRP 11 HD1 0.01 0.08 0.02 -0.04 7.22 7.29 2dsmA7 TRP 11 HE1 0.01 0.01 -0.04 -0.04 10.20 10.14 2dsmA7 TRP 11 HE3 0.01 -0.00 0.01 -0.04 7.59 7.57 2dsmA7 TRP 11 HZ2 0.01 -0.00 -0.03 -0.04 7.44 7.37 2dsmA7 TRP 11 HZ3 0.01 -0.00 -0.02 -0.04 7.13 7.08 2dsmA7 TRP 11 HH2 0.00 -0.01 -0.02 -0.04 7.19 7.12 2dsmA7 HIS 12 H 0.28 0.05 0.10 -0.55 8.41 8.29 2dsmA7 HIS 12 HA 0.09 0.07 0.28 -0.75 4.63 4.31 2dsmA7 HIS 12 HB2 0.05 -0.04 -0.22 -0.04 3.26 3.01 2dsmA7 HIS 12 HB3 0.06 0.16 0.10 -0.04 3.20 3.47 2dsmA7 HIS 12 HD2 0.03 -0.02 0.05 -0.04 6.97 6.98 2dsmA7 HIS 12 HE1 0.02 0.01 -0.02 -0.04 7.75 7.71 2dsmA7 ASP 13 H 0.10 0.03 -0.07 -0.55 8.40 7.91 2dsmA7 ASP 13 HA 0.07 0.09 0.38 -0.75 4.63 4.42 2dsmA7 ASP 13 HB2 0.03 0.03 0.03 -0.04 2.71 2.76 2dsmA7 ASP 13 HB3 -0.01 0.05 0.14 -0.04 2.70 2.84 2dsmA7 LYS 14 H 0.01 0.25 0.21 -0.55 8.42 8.34 2dsmA7 LYS 14 HA -0.05 0.24 0.86 -0.75 4.32 4.62 2dsmA7 LYS 14 HB2 0.01 0.03 0.11 -0.04 1.87 1.97 2dsmA7 LYS 14 HB3 -0.01 -0.01 0.19 -0.04 1.79 1.92 2dsmA7 LYS 14 HG2 -0.09 0.04 0.01 -0.04 1.46 1.38 2dsmA7 LYS 14 HG3 -0.14 0.08 -0.17 -0.04 1.46 1.19 2dsmA7 LYS 14 HD2 0.00 0.00 -0.02 -0.04 1.69 1.64 2dsmA7 LYS 14 HD3 0.04 0.00 0.00 -0.04 1.68 1.69 2dsmA7 LYS 14 HE2 0.02 -0.02 0.01 -0.04 2.99 2.95 2dsmA7 LYS 14 HE3 0.00 -0.01 0.04 -0.04 2.99 2.98 2dsmA7 LEU 15 H -0.01 0.04 -0.13 -0.55 8.37 7.72 2dsmA7 LEU 15 HA -0.01 0.14 0.57 -0.75 4.35 4.30 2dsmA7 LEU 15 HB2 -0.00 -0.03 0.06 -0.04 1.64 1.62 2dsmA7 LEU 15 HB3 -0.03 0.01 -0.09 -0.04 1.64 1.50 2dsmA7 LEU 15 HG -0.02 0.09 -0.05 -0.04 1.64 1.61 2dsmA7 LEU 15 HD13 -0.01 0.00 0.05 -0.04 0.93 0.93 2dsmA7 LEU 15 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.76 2dsmA7 THR 16 H -0.03 0.00 -0.39 -0.55 8.28 7.31 2dsmA7 THR 16 HA -0.03 0.05 0.23 -0.75 4.39 3.89 2dsmA7 THR 16 HB -0.02 0.06 0.11 -0.04 4.32 4.43 2dsmA7 THR 16 HG23 -0.02 -0.02 -0.07 -0.04 1.22 1.08 2dsmA7 GLU 17 H -0.02 0.36 0.30 -0.55 8.60 8.69 2dsmA7 GLU 17 HA -0.03 0.19 0.85 -0.75 4.29 4.55 2dsmA7 GLU 17 HB2 -0.02 0.05 -0.05 -0.04 2.09 2.02 2dsmA7 GLU 17 HB3 -0.02 -0.18 0.11 -0.04 1.99 1.86 2dsmA7 GLU 17 HG2 -0.02 0.09 -0.14 -0.04 2.34 2.24 2dsmA7 GLU 17 HG3 -0.02 -0.08 -0.39 -0.04 2.34 1.81 2dsmA7 THR 18 H -0.02 0.05 0.13 -0.55 8.28 7.89 2dsmA7 THR 18 HA -0.02 0.24 0.78 -0.75 4.39 4.63 2dsmA7 THR 18 HB -0.02 -0.04 0.10 -0.04 4.32 4.32 2dsmA7 THR 18 HG23 -0.02 0.01 -0.02 -0.04 1.22 1.15 2dsmA7 ASP 19 H -0.02 -0.01 0.10 -0.55 8.40 7.93 2dsmA7 ASP 19 HA -0.02 0.14 0.64 -0.75 4.63 4.63 2dsmA7 ASP 19 HB2 -0.01 -0.01 0.11 -0.04 2.71 2.76 2dsmA7 ASP 19 HB3 -0.01 -0.02 0.21 -0.04 2.70 2.84 2dsmA7 VAL 20 H -0.02 0.31 0.23 -0.55 8.24 8.21 2dsmA7 VAL 20 HA -0.04 0.14 0.95 -0.75 4.13 4.43 2dsmA7 VAL 20 HB -0.03 0.01 0.06 -0.04 2.12 2.13 2dsmA7 VAL 20 HG13 -0.04 0.00 -0.09 -0.04 0.97 0.80 2dsmA7 VAL 20 HG23 -0.02 0.03 -0.32 -0.04 0.95 0.60 2dsmA7 GLN 21 H -0.07 0.39 0.26 -0.55 8.47 8.51 2dsmA7 GLN 21 HA -0.06 0.22 0.89 -0.75 4.36 4.66 2dsmA7 GLN 21 HB2 -0.12 -0.03 0.06 -0.04 2.15 2.03 2dsmA7 GLN 21 HB3 -0.07 0.04 -0.08 -0.04 2.02 1.87 2dsmA7 GLN 21 HG2 -0.11 0.05 0.05 -0.04 2.40 2.34 2dsmA7 GLN 21 HG3 -0.26 -0.08 -0.15 -0.04 2.39 1.86 2dsmA7 GLN 21 HE21 -0.56 -0.04 -0.25 -0.04 6.97 6.07 2dsmA7 GLN 21 HE22 0.01 0.00 -0.15 -0.04 7.69 7.51 2dsmA7 ILE 22 H -0.07 0.29 0.18 -0.55 8.25 8.09 2dsmA7 ILE 22 HA -0.08 -0.08 0.80 -0.75 4.18 4.07 2dsmA7 ILE 22 HB -0.04 0.10 -0.04 -0.04 1.89 1.87 2dsmA7 ILE 22 HG12 -0.04 0.01 -0.23 -0.04 1.49 1.18 2dsmA7 ILE 22 HG13 -0.04 -0.02 -0.47 -0.04 1.21 0.63 2dsmA7 ILE 22 HG23 -0.03 0.03 -0.25 -0.04 0.93 0.64 2dsmA7 ILE 22 HD13 -0.03 0.05 -0.17 -0.04 0.88 0.69 2dsmA7 ASP 23 H -0.04 -0.03 -0.00 -0.55 8.40 7.77 2dsmA7 ASP 23 HA -0.03 0.24 0.41 -0.75 4.63 4.50 2dsmA7 ASP 23 HB2 0.04 -0.13 0.22 -0.04 2.71 2.79 2dsmA7 ASP 23 HB3 -0.02 0.07 0.00 -0.04 2.70 2.70 2dsmA7 PHE 24 H 0.14 0.11 0.35 -0.55 8.34 8.38 2dsmA7 PHE 24 HA -0.05 0.17 0.42 -0.75 4.62 4.41 2dsmA7 PHE 24 HB2 -0.21 0.07 0.15 -0.04 3.15 3.11 2dsmA7 PHE 24 HB3 -0.05 -0.11 0.16 -0.04 3.06 3.02 2dsmA7 PHE 24 HD2 -0.10 -0.03 -0.04 -0.04 7.28 7.07 2dsmA7 PHE 24 HE2 -0.04 0.02 -0.01 -0.04 7.38 7.31 2dsmA7 PHE 24 HZ 0.01 0.03 -0.00 -0.04 7.32 7.31 2dsmA7 TYR 25 H 0.27 -0.10 -0.08 -0.55 8.29 7.83 2dsmA7 TYR 25 HA -0.12 0.23 0.48 -0.75 4.56 4.38 2dsmA7 TYR 25 HB2 0.02 -0.16 0.07 -0.04 3.06 2.94 2dsmA7 TYR 25 HB3 -0.01 0.10 -0.01 -0.04 2.98 3.02 2dsmA7 TYR 25 HD2 0.10 -0.06 0.02 -0.04 7.15 7.17 2dsmA7 TYR 25 HE2 0.13 0.01 -0.01 -0.04 6.85 6.95 2dsmA7 GLY 26 H 0.03 -0.08 -0.50 -0.55 8.43 7.33 2dsmA7 GLY 26 HA2 -0.03 0.06 0.13 -0.51 4.01 3.66 2dsmA7 GLY 26 HA3 -0.04 0.22 0.44 -0.51 4.01 4.12 2dsmA7 ASP 27 H 0.03 -0.21 -0.11 -0.55 8.40 7.56 2dsmA7 ASP 27 HA 0.00 0.28 0.77 -0.75 4.63 4.93 2dsmA7 ASP 27 HB2 0.02 0.00 0.02 -0.04 2.71 2.71 2dsmA7 ASP 27 HB3 -0.00 -0.26 0.21 -0.04 2.70 2.61 2dsmA7 GLU 28 H -0.02 0.05 0.11 -0.55 8.60 8.20 2dsmA7 GLU 28 HA -0.04 0.08 0.34 -0.75 4.29 3.92 2dsmA7 GLU 28 HB2 -0.02 0.37 0.14 -0.04 2.09 2.53 2dsmA7 GLU 28 HB3 -0.02 -0.07 -0.07 -0.04 1.99 1.79 2dsmA7 GLU 28 HG2 -0.04 -0.07 -0.19 -0.04 2.34 2.01 2dsmA7 GLU 28 HG3 -0.04 0.06 0.04 -0.04 2.34 2.36 2dsmA7 VAL 29 H -0.08 0.83 0.32 -0.55 8.24 8.76 2dsmA7 VAL 29 HA -0.09 0.10 0.97 -0.75 4.13 4.36 2dsmA7 VAL 29 HB -0.27 0.03 -0.30 -0.04 2.12 1.54 2dsmA7 VAL 29 HG13 -0.65 0.01 -0.29 -0.04 0.97 -0.00 2dsmA7 VAL 29 HG23 -0.16 -0.08 -0.30 -0.04 0.95 0.37 2dsmA7 THR 30 H -0.04 0.12 0.12 -0.55 8.28 7.93 2dsmA7 THR 30 HA -0.04 0.31 0.96 -0.75 4.39 4.86 2dsmA7 THR 30 HB -0.01 0.09 0.11 -0.04 4.32 4.47 2dsmA7 THR 30 HG23 -0.03 0.03 -0.11 -0.04 1.22 1.07 2dsmA7 PRO 31 HA 0.10 0.11 0.41 -0.51 4.44 4.55 2dsmA7 PRO 31 HB2 0.02 0.04 0.02 -0.04 2.28 2.32 2dsmA7 PRO 31 HB3 0.04 0.04 0.15 -0.04 2.02 2.21 2dsmA7 PRO 31 HG2 0.00 0.03 0.08 -0.04 2.03 2.11 2dsmA7 PRO 31 HG3 0.02 0.07 0.09 -0.04 2.03 2.17 2dsmA7 PRO 31 HD2 -0.00 0.10 0.16 -0.04 3.68 3.90 2dsmA7 PRO 31 HD3 -0.01 0.22 0.26 -0.04 3.65 4.08 2dsmA7 VAL 32 H 0.02 -0.10 -1.02 -0.55 8.24 6.59 2dsmA7 VAL 32 HA 0.02 0.23 0.81 -0.75 4.13 4.43 2dsmA7 VAL 32 HB 0.01 -0.04 -0.06 -0.04 2.12 1.99 2dsmA7 VAL 32 HG13 0.01 0.01 0.04 -0.04 0.97 0.98 2dsmA7 VAL 32 HG23 0.00 0.00 -0.12 -0.04 0.95 0.80 2dsmA7 ASP 33 H 0.06 0.48 0.02 -0.55 8.40 8.42 2dsmA7 ASP 33 HA 0.04 0.12 0.67 -0.75 4.63 4.71 2dsmA7 ASP 33 HB2 0.06 0.07 0.11 -0.04 2.71 2.91 2dsmA7 ASP 33 HB3 0.06 -0.06 0.04 -0.04 2.70 2.70 2dsmA7 ASP 34 H 0.06 0.13 0.17 -0.55 8.40 8.20 2dsmA7 ASP 34 HA 0.02 0.23 0.92 -0.75 4.63 5.05 2dsmA7 ASP 34 HB2 0.01 -0.08 0.20 -0.04 2.71 2.81 2dsmA7 ASP 34 HB3 -0.02 0.05 0.04 -0.04 2.70 2.73 2dsmA7 TYR 35 H -0.15 0.36 0.17 -0.55 8.29 8.12 2dsmA7 TYR 35 HA -0.03 -0.01 0.95 -0.75 4.56 4.72 2dsmA7 TYR 35 HB2 -0.03 0.03 -0.22 -0.04 3.06 2.81 2dsmA7 TYR 35 HB3 -0.02 -0.09 -0.30 -0.04 2.98 2.53 2dsmA7 TYR 35 HD2 -0.02 0.01 -0.33 -0.04 7.15 6.77 2dsmA7 TYR 35 HE2 -0.01 0.06 -0.16 -0.04 6.85 6.69 2dsmA7 VAL 36 H 0.10 0.66 0.28 -0.55 8.24 8.73 2dsmA7 VAL 36 HA -0.17 0.19 0.69 -0.75 4.13 4.08 2dsmA7 VAL 36 HB -0.03 -0.07 -0.01 -0.04 2.12 1.98 2dsmA7 VAL 36 HG13 -0.07 0.01 -0.21 -0.04 0.97 0.67 2dsmA7 VAL 36 HG23 -0.08 0.00 -0.20 -0.04 0.95 0.63 2dsmA7 ILE 37 H -0.05 0.23 0.05 -0.55 8.25 7.93 2dsmA7 ILE 37 HA 0.06 0.31 0.99 -0.75 4.18 4.79 2dsmA7 ILE 37 HB 0.02 0.01 0.05 -0.04 1.89 1.93 2dsmA7 ILE 37 HG12 0.17 -0.01 -0.26 -0.04 1.49 1.34 2dsmA7 ILE 37 HG13 0.25 -0.07 -0.21 -0.04 1.21 1.13 2dsmA7 ILE 37 HG23 0.03 0.00 -0.51 -0.04 0.93 0.42 2dsmA7 ILE 37 HD13 0.12 0.03 -0.14 -0.04 0.88 0.85 2dsmA7 ASP 38 H 0.03 0.54 0.11 -0.55 8.40 8.52 2dsmA7 ASP 38 HA -0.04 0.19 0.50 -0.75 4.63 4.53 2dsmA7 ASP 38 HB2 0.15 0.02 -0.03 -0.04 2.71 2.81 2dsmA7 ASP 38 HB3 0.24 -0.02 0.12 -0.04 2.70 3.00 2dsmA7 GLY 39 H -0.07 0.55 0.10 -0.55 8.43 8.46 2dsmA7 GLY 39 HA2 -0.04 0.10 0.43 -0.51 4.01 3.99 2dsmA7 GLY 39 HA3 -0.02 -0.06 0.39 -0.51 4.01 3.81 2dsmA7 GLY 40 H 0.03 0.17 -1.08 -0.55 8.43 7.01 2dsmA7 GLY 40 HA2 0.03 0.07 0.39 -0.51 4.01 3.99 2dsmA7 GLY 40 HA3 0.03 0.07 0.15 -0.51 4.01 3.75 2dsmA7 GLU 41 H 0.07 0.26 0.05 -0.55 8.60 8.44 2dsmA7 GLU 41 HA 0.07 0.17 0.63 -0.75 4.29 4.40 2dsmA7 GLU 41 HB2 0.14 -0.04 0.06 -0.04 2.09 2.21 2dsmA7 GLU 41 HB3 0.14 0.03 0.05 -0.04 1.99 2.17 2dsmA7 GLU 41 HG2 0.13 0.05 -0.03 -0.04 2.34 2.44 2dsmA7 GLU 41 HG3 0.12 0.03 0.06 -0.04 2.34 2.51 2dsmA7 ILE 42 H 0.04 0.22 0.15 -0.55 8.25 8.12 2dsmA7 ILE 42 HA 0.08 0.16 0.72 -0.75 4.18 4.39 2dsmA7 ILE 42 HB -0.03 0.19 0.18 -0.04 1.89 2.18 2dsmA7 ILE 42 HG12 0.05 0.01 -0.17 -0.04 1.49 1.34 2dsmA7 ILE 42 HG13 0.02 0.04 -0.05 -0.04 1.21 1.18 2dsmA7 ILE 42 HG23 -0.18 -0.06 -0.34 -0.04 0.93 0.32 2dsmA7 ILE 42 HD13 -0.09 0.03 -0.04 -0.04 0.88 0.73 2dsmA7 ILE 43 H 0.06 0.60 0.22 -0.55 8.25 8.58 2dsmA7 ILE 43 HA -0.03 -0.13 0.91 -0.75 4.18 4.18 2dsmA7 ILE 43 HB -0.12 0.04 0.11 -0.04 1.89 1.87 2dsmA7 ILE 43 HG12 -1.46 0.01 -0.07 -0.04 1.49 -0.07 2dsmA7 ILE 43 HG13 -0.51 0.10 -0.42 -0.04 1.21 0.34 2dsmA7 ILE 43 HG23 -0.13 0.03 -0.04 -0.04 0.93 0.76 2dsmA7 ILE 43 HD13 -0.17 0.03 -0.13 -0.04 0.88 0.57 2dsmA7 LEU 44 H 0.02 0.03 0.15 -0.55 8.37 8.03 2dsmA7 LEU 44 HA 0.10 0.21 0.67 -0.75 4.35 4.57 2dsmA7 LEU 44 HB2 0.00 -0.05 0.17 -0.04 1.64 1.72 2dsmA7 LEU 44 HB3 0.01 0.05 0.14 -0.04 1.64 1.80 2dsmA7 LEU 44 HG -0.00 -0.14 0.07 -0.04 1.64 1.52 2dsmA7 LEU 44 HD13 -0.01 0.05 0.07 -0.04 0.93 1.00 2dsmA7 LEU 44 HD23 0.02 0.06 -0.00 -0.04 0.89 0.92 2dsmA7 ARG 45 H 0.05 0.77 0.46 -0.55 8.46 9.18 2dsmA7 ARG 45 HA 0.01 0.02 0.44 -0.75 4.34 4.05 2dsmA7 ARG 45 HB2 0.01 0.11 0.13 -0.04 1.90 2.11 2dsmA7 ARG 45 HB3 -0.00 0.02 0.13 -0.04 1.80 1.90 2dsmA7 ARG 45 HG2 -0.01 -0.06 -0.14 -0.04 1.67 1.42 2dsmA7 ARG 45 HG3 0.00 0.05 -0.56 -0.04 1.67 1.12 2dsmA7 ARG 45 HD2 -0.04 0.06 -0.14 -0.04 3.22 3.06 2dsmA7 ARG 45 HD3 -0.02 0.02 -0.07 -0.04 3.22 3.11 2dsmA7 GLU 46 H -0.00 -0.04 -0.74 -0.55 8.60 7.27 2dsmA7 GLU 46 HA -0.01 0.21 0.57 -0.75 4.29 4.31 2dsmA7 GLU 46 HB2 -0.04 -0.07 0.02 -0.04 2.09 1.96 2dsmA7 GLU 46 HB3 -0.04 0.08 0.08 -0.04 1.99 2.07 2dsmA7 GLU 46 HG2 -0.01 -0.09 0.03 -0.04 2.34 2.23 2dsmA7 GLU 46 HG3 -0.02 0.05 0.03 -0.04 2.34 2.37 2dsmA7 ASN 47 H -0.01 0.29 -0.12 -0.55 8.53 8.14 2dsmA7 ASN 47 HA -0.02 0.27 0.85 -0.75 4.76 5.11 2dsmA7 ASN 47 HB2 -0.17 0.06 -0.08 -0.04 2.88 2.65 2dsmA7 ASN 47 HB3 -0.00 -0.05 0.05 -0.04 2.79 2.75 2dsmA7 ASN 47 HD21 -0.17 0.08 0.06 -0.04 7.03 6.95 2dsmA7 ASN 47 HD22 0.11 0.04 0.04 -0.04 7.74 7.89 2dsmA7 LEU 48 H 0.01 0.14 -0.01 -0.55 8.37 7.96 2dsmA7 LEU 48 HA 0.02 0.01 0.25 -0.75 4.35 3.87 2dsmA7 LEU 48 HB2 0.00 0.10 -0.08 -0.04 1.64 1.62 2dsmA7 LEU 48 HB3 0.01 0.08 0.04 -0.04 1.64 1.73 2dsmA7 LEU 48 HG 0.02 -0.02 -0.23 -0.04 1.64 1.37 2dsmA7 LEU 48 HD13 0.00 -0.00 -0.05 -0.04 0.93 0.84 2dsmA7 LEU 48 HD23 -0.01 0.02 -0.11 -0.04 0.89 0.75 2dsmA7 GLU 49 H 0.03 0.16 -0.49 -0.55 8.60 7.75 2dsmA7 GLU 49 HA 0.03 0.09 0.27 -0.75 4.29 3.93 2dsmA7 GLU 49 HB2 0.02 0.00 -0.03 -0.04 2.09 2.05 2dsmA7 GLU 49 HB3 0.02 0.06 -0.04 -0.04 1.99 2.00 2dsmA7 GLU 49 HG2 0.01 -0.02 -0.03 -0.04 2.34 2.26 2dsmA7 GLU 49 HG3 0.01 0.06 -0.02 -0.04 2.34 2.35 2dsmA7 ARG 50 H 0.07 0.38 -0.20 -0.55 8.46 8.15 2dsmA7 ARG 50 HA 0.05 0.11 0.45 -0.75 4.34 4.20 2dsmA7 ARG 50 HB2 0.07 0.01 0.11 -0.04 1.90 2.05 2dsmA7 ARG 50 HB3 0.14 0.05 0.12 -0.04 1.80 2.07 2dsmA7 ARG 50 HG2 0.10 0.02 0.00 -0.04 1.67 1.75 2dsmA7 ARG 50 HG3 0.06 -0.02 -0.12 -0.04 1.67 1.55 2dsmA7 ARG 50 HD2 0.03 0.03 0.01 -0.04 3.22 3.25 2dsmA7 ARG 50 HD3 0.03 -0.02 0.11 -0.04 3.22 3.30 2dsmA7 TYR 51 H 0.20 0.26 -0.15 -0.55 8.29 8.05 2dsmA7 TYR 51 HA -0.05 0.06 0.46 -0.75 4.56 4.27 2dsmA7 TYR 51 HB2 -0.02 0.01 0.12 -0.04 3.06 3.12 2dsmA7 TYR 51 HB3 -0.04 0.01 -0.02 -0.04 2.98 2.89 2dsmA7 TYR 51 HD2 -0.10 -0.02 -0.03 -0.04 7.15 6.95 2dsmA7 TYR 51 HE2 -0.65 0.04 -0.01 -0.04 6.85 6.18 2dsmA7 LEU 52 H 0.10 0.63 -0.20 -0.55 8.37 8.36 2dsmA7 LEU 52 HA 0.05 -0.17 0.46 -0.75 4.35 3.94 2dsmA7 LEU 52 HB2 0.04 0.15 0.05 -0.04 1.64 1.83 2dsmA7 LEU 52 HB3 0.03 0.04 0.01 -0.04 1.64 1.68 2dsmA7 LEU 52 HG 0.05 0.17 -0.12 -0.04 1.64 1.70 2dsmA7 LEU 52 HD13 0.00 -0.00 -0.11 -0.04 0.93 0.78 2dsmA7 LEU 52 HD23 -0.00 -0.02 -0.23 -0.04 0.89 0.60 2dsmA7 ARG 53 H 0.04 0.24 -0.42 -0.55 8.46 7.76 2dsmA7 ARG 53 HA 0.02 0.07 0.55 -0.75 4.34 4.22 2dsmA7 ARG 53 HB2 0.01 0.17 0.23 -0.04 1.90 2.27 2dsmA7 ARG 53 HB3 0.00 -0.04 0.03 -0.04 1.80 1.76 2dsmA7 ARG 53 HG2 0.02 -0.02 0.03 -0.04 1.67 1.66 2dsmA7 ARG 53 HG3 0.03 0.24 0.08 -0.04 1.67 1.97 2dsmA7 ARG 53 HD2 0.02 -0.06 0.00 -0.04 3.22 3.14 2dsmA7 ARG 53 HD3 0.01 -0.00 0.01 -0.04 3.22 3.20 2dsmA7 GLU 54 H -0.03 0.23 -0.20 -0.55 8.60 8.05 2dsmA7 GLU 54 HA -0.04 0.14 0.60 -0.75 4.29 4.22 2dsmA7 GLU 54 HB2 -0.21 -0.08 0.24 -0.04 2.09 2.00 2dsmA7 GLU 54 HB3 -0.13 -0.01 0.05 -0.04 1.99 1.86 2dsmA7 GLU 54 HG2 -0.06 0.02 -0.03 -0.04 2.34 2.23 2dsmA7 GLU 54 HG3 -0.06 0.13 0.05 -0.04 2.34 2.42 2dsmA7 GLN 55 H -0.10 0.33 0.25 -0.55 8.47 8.41 2dsmA7 GLN 55 HA 0.19 0.25 0.85 -0.75 4.36 4.90 2dsmA7 GLN 55 HB2 0.20 0.27 0.19 -0.04 2.15 2.76 2dsmA7 GLN 55 HB3 0.06 -0.00 0.09 -0.04 2.02 2.13 2dsmA7 GLN 55 HG2 -0.31 0.08 0.23 -0.04 2.40 2.35 2dsmA7 GLN 55 HG3 -0.03 -0.22 -0.05 -0.04 2.39 2.05 2dsmA7 GLN 55 HE21 0.05 -0.03 -0.19 -0.04 6.97 6.76 2dsmA7 GLN 55 HE22 0.04 -0.01 -0.01 -0.04 7.69 7.67 2dsmA7 LEU 56 H 0.05 0.39 0.19 -0.55 8.37 8.45 2dsmA7 LEU 56 HA 0.05 -0.05 0.40 -0.75 4.35 4.00 2dsmA7 LEU 56 HB2 0.15 0.20 -0.27 -0.04 1.64 1.68 2dsmA7 LEU 56 HB3 0.41 0.16 -0.18 -0.04 1.64 1.98 2dsmA7 LEU 56 HG 0.15 -0.08 0.19 -0.04 1.64 1.86 2dsmA7 LEU 56 HD13 0.06 -0.01 0.05 -0.04 0.93 0.99 2dsmA7 LEU 56 HD23 0.23 -0.01 -0.01 -0.04 0.89 1.06 2dsmA7 GLY 57 H 0.00 0.04 -0.35 -0.55 8.43 7.57 2dsmA7 GLY 57 HA2 -0.13 -0.11 0.21 -0.51 4.01 3.47 2dsmA7 GLY 57 HA3 -0.41 0.27 0.80 -0.51 4.01 4.16 2dsmA7 PHE 58 H 0.02 0.30 -0.31 -0.55 8.34 7.80 2dsmA7 PHE 58 HA -0.17 0.14 0.88 -0.75 4.62 4.71 2dsmA7 PHE 58 HB2 -0.54 0.08 0.03 -0.04 3.15 2.68 2dsmA7 PHE 58 HB3 -0.58 -0.01 -0.07 -0.04 3.06 2.35 2dsmA7 PHE 58 HD2 -0.04 0.22 -0.01 -0.04 7.28 7.40 2dsmA7 PHE 58 HE2 0.00 -0.00 -0.03 -0.04 7.38 7.30 2dsmA7 PHE 58 HZ 0.00 -0.03 -0.03 -0.04 7.32 7.23 2dsmA7 GLU 59 H -0.08 0.17 0.03 -0.55 8.60 8.18 2dsmA7 GLU 59 HA 0.01 0.12 0.71 -0.75 4.29 4.37 2dsmA7 GLU 59 HB2 0.01 0.03 0.12 -0.04 2.09 2.21 2dsmA7 GLU 59 HB3 -0.01 0.04 0.12 -0.04 1.99 2.10 2dsmA7 GLU 59 HG2 0.04 0.08 -0.31 -0.04 2.34 2.11 2dsmA7 GLU 59 HG3 0.06 -0.01 -0.03 -0.04 2.34 2.32 2dsmA7 PHE 60 H 0.15 0.23 0.14 -0.55 8.34 8.31 2dsmA7 PHE 60 HA 0.02 0.05 0.61 -0.75 4.62 4.55 2dsmA7 PHE 60 HB2 -0.02 -0.02 0.17 -0.04 3.15 3.23 2dsmA7 PHE 60 HB3 -0.02 0.06 0.03 -0.04 3.06 3.08 2dsmA7 PHE 60 HD2 -0.01 0.00 0.05 -0.04 7.28 7.28 2dsmA7 PHE 60 HE2 -0.03 0.07 0.04 -0.04 7.38 7.42 2dsmA7 PHE 60 HZ -0.23 0.02 -0.01 -0.04 7.32 7.06 2dsmA7 LYS 61 H 0.10 0.14 0.20 -0.55 8.42 8.32 2dsmA7 LYS 61 HA 0.08 0.21 0.88 -0.75 4.32 4.73 2dsmA7 LYS 61 HB2 0.05 0.02 0.06 -0.04 1.87 1.96 2dsmA7 LYS 61 HB3 0.05 -0.06 0.14 -0.04 1.79 1.89 2dsmA7 LYS 61 HG2 0.04 0.02 -0.29 -0.04 1.46 1.20 2dsmA7 LYS 61 HG3 0.04 0.01 -0.03 -0.04 1.46 1.43 2dsmA7 LYS 61 HD2 0.05 -0.00 0.06 -0.04 1.69 1.75 2dsmA7 LYS 61 HD3 0.06 0.06 0.06 -0.04 1.68 1.82 2dsmA7 LYS 61 HE2 0.04 -0.00 -0.04 -0.04 2.99 2.95 2dsmA7 LYS 61 HE3 0.05 -0.00 -0.01 -0.04 2.99 2.98 2dsmA7 ASN 62 H 0.06 0.33 0.21 -0.55 8.53 8.58 2dsmA7 ASN 62 HA 0.07 0.14 0.56 -0.75 4.76 4.78 2dsmA7 ASN 62 HB2 0.07 0.23 -0.25 -0.04 2.88 2.89 2dsmA7 ASN 62 HB3 0.07 -0.01 -0.04 -0.04 2.79 2.77 2dsmA7 ASN 62 HD21 0.11 0.17 0.10 -0.04 7.03 7.37 2dsmA7 ASN 62 HD22 0.20 0.01 0.04 -0.04 7.74 7.96 2dsmA7 ALA 63 H 0.07 0.19 0.15 -0.55 8.40 8.27 2dsmA7 ALA 63 HA 0.05 0.17 0.48 -0.75 4.34 4.28 2dsmA7 ALA 63 HB3 0.05 0.01 0.10 -0.04 1.41 1.54 2dsmA7 GLN 64 H 0.08 -0.05 -0.54 -0.55 8.47 7.41 2dsmA7 GLN 64 HA 0.08 0.01 0.22 -0.75 4.36 3.91 2dsmA7 GLN 64 HB2 0.06 0.05 -0.25 -0.04 2.15 1.98 2dsmA7 GLN 64 HB3 0.07 0.18 0.15 -0.04 2.02 2.38 2dsmA7 GLN 64 HG2 0.07 0.02 0.04 -0.04 2.40 2.49 2dsmA7 GLN 64 HG3 0.12 -0.01 0.14 -0.04 2.39 2.59 2dsmA7 GLN 64 HE21 0.04 0.01 -0.00 -0.04 6.97 6.98 2dsmA7 GLN 64 HE22 0.05 0.02 0.01 -0.04 7.69 7.73 2dsmA7 LEU 65 H 0.11 -0.03 -0.24 -0.55 8.37 7.66 2dsmA7 LEU 65 HA 0.23 0.30 0.67 -0.75 4.35 4.79 2dsmA7 LEU 65 HB2 0.08 0.13 -0.15 -0.04 1.64 1.65 2dsmA7 LEU 65 HB3 0.10 -0.04 0.02 -0.04 1.64 1.67 2dsmA7 LEU 65 HG 0.13 -0.15 0.21 -0.04 1.64 1.78 2dsmA7 LEU 65 HD13 0.03 0.03 0.03 -0.04 0.93 0.98 2dsmA7 LEU 65 HD23 0.03 0.01 0.03 -0.04 0.89 0.92 2dsmA7 GLU 66 H 0.07 0.06 -0.35 -0.55 8.60 7.84 2dsmA7 GLU 66 HA -0.06 0.34 0.63 -0.75 4.29 4.45 2dsmA7 GLU 66 HB2 0.01 -0.07 0.11 -0.04 2.09 2.10 2dsmA7 GLU 66 HB3 -0.16 0.02 0.15 -0.04 1.99 1.96 2dsmA7 GLU 66 HG2 -0.83 0.08 0.00 -0.04 2.34 1.55 2dsmA7 GLU 66 HG3 -0.41 0.30 0.23 -0.04 2.34 2.42 2dsmA7 HIS 67 H 0.15 0.40 0.13 -0.55 8.41 8.54 2dsmA7 HIS 67 HA 0.01 0.21 0.71 -0.75 4.63 4.80 2dsmA7 HIS 67 HB2 0.09 -0.06 0.03 -0.04 3.26 3.28 2dsmA7 HIS 67 HB3 -0.02 0.02 -0.04 -0.04 3.20 3.11 2dsmA7 HIS 67 HD2 0.01 -0.02 -0.02 -0.04 6.97 6.89 2dsmA7 HIS 67 HE1 0.02 0.16 -0.03 -0.04 7.75 7.85 2dsmA7 HIS 68 H 0.31 0.11 0.17 -0.55 8.41 8.46 2dsmA7 HIS 68 HA 0.12 0.21 0.82 -0.75 4.63 5.02 2dsmA7 HIS 68 HB2 0.08 -0.05 0.20 -0.04 3.26 3.46 2dsmA7 HIS 68 HB3 0.07 0.03 0.04 -0.04 3.20 3.29 2dsmA7 HIS 68 HD2 0.05 -0.01 0.02 -0.04 6.97 6.98 2dsmA7 HIS 68 HE1 0.02 0.01 -0.00 -0.04 7.75 7.73 2dsmA7 HIS 69 H 0.25 0.08 0.13 -0.55 8.41 8.33 2dsmA7 HIS 69 HA 0.04 0.16 0.67 -0.75 4.63 4.75 2dsmA7 HIS 69 HB2 0.01 0.01 0.08 -0.04 3.26 3.32 2dsmA7 HIS 69 HB3 -0.02 -0.04 0.16 -0.04 3.20 3.27 2dsmA7 HIS 69 HD2 -0.03 0.02 -0.01 -0.04 6.97 6.90 2dsmA7 HIS 69 HE1 -0.17 -0.01 -0.08 -0.04 7.75 7.44 2dsmA7 HIS 70 H -0.02 0.29 0.09 -0.55 8.41 8.22 2dsmA7 HIS 70 HA -0.19 0.08 0.70 -0.75 4.63 4.46 2dsmA7 HIS 70 HB2 -0.12 0.07 -0.00 -0.04 3.26 3.16 2dsmA7 HIS 70 HB3 -0.14 -0.11 -0.19 -0.04 3.20 2.72 2dsmA7 HIS 70 HD2 -0.08 0.10 -0.58 -0.04 6.97 6.36 2dsmA7 HIS 70 HE1 -0.27 -0.03 -0.03 -0.04 7.75 7.38 2dsmA7 HIS 71 H -0.06 0.15 0.13 -0.55 8.41 8.08 2dsmA7 HIS 71 HA -0.08 0.18 0.77 -0.75 4.63 4.74 2dsmA7 HIS 71 HB2 0.08 -0.02 0.08 -0.04 3.26 3.36 2dsmA7 HIS 71 HB3 -0.00 0.04 0.02 -0.04 3.20 3.21 2dsmA7 HIS 71 HD2 -0.02 0.03 0.00 -0.04 6.97 6.93 2dsmA7 HIS 71 HE1 0.04 -0.07 -0.02 -0.04 7.75 7.66 2dsmA7 HIS 72 H 0.24 0.06 -0.03 -0.55 8.41 8.13 2dsmA7 HIS 72 HA 0.04 0.28 0.60 -0.75 4.63 4.80 2dsmA7 HIS 72 HB2 0.03 0.05 0.03 -0.04 3.26 3.32 2dsmA7 HIS 72 HB3 0.03 0.04 -0.18 -0.04 3.20 3.05 2dsmA7 HIS 72 HD2 0.02 0.02 0.00 -0.04 6.97 6.97 2dsmA7 HIS 72 HE1 -0.04 0.01 0.01 -0.04 7.75 7.69