============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 29 0.900 0.645 -31.623 15.815 -99.200 -91.000 PHE 36 1.000 -0.121 -25.960 6.297 -99.200 -91.000 HIS 43 0.900 -6.922 -17.020 -2.866 -99.200 -91.000 PHE 61 1.000 7.648 -24.355 2.843 -99.200 -91.000 PHE 63 1.000 2.610 -22.606 -5.092 -99.200 -91.000 TYR 69 0.840 3.995 -15.445 -6.461 -99.200 -91.000 TRP 96 1.040 8.037 -9.938 -10.946 -99.200 -91.000 TRP6 96 1.020 8.269 -7.609 -10.601 -99.200 -91.000 TYR 112 0.840 22.727 -17.293 -1.062 -99.200 -91.000 TYR 114 0.840 20.653 -24.456 -8.061 -99.200 -91.000 TYR 117 0.840 13.478 -26.451 3.031 -99.200 -91.000 PHE 120 1.000 14.139 -30.504 14.597 -99.200 -91.000 PHE 134 1.000 7.255 -19.102 -6.102 -99.200 -91.000 HIS 135 0.900 10.707 -26.347 -2.112 -99.200 -91.000 HIS 141 0.900 8.877 -13.117 1.471 -99.200 -91.000 TYR 143 0.840 16.439 -17.857 8.301 -99.200 -91.000 HIS 145 0.900 7.800 -12.444 6.755 -99.200 -91.000 TYR 151 0.840 8.646 -6.992 -0.749 -99.200 -91.000 PHE 158 1.000 15.059 0.616 -3.423 -99.200 -91.000 PHE 161 1.000 8.708 -1.274 -2.980 -99.200 -91.000 PHE 163 1.000 0.920 0.872 -4.246 -99.200 -91.000 TYR 169 0.840 12.296 -4.617 -14.515 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dldA1 MET 1 HA 0.02 -0.10 0.18 -0.75 4.52 3.87 3dldA1 MET 1 HB2 0.02 -0.04 0.02 -0.04 2.15 2.10 3dldA1 MET 1 HB3 0.02 -0.03 0.00 -0.04 2.03 1.98 3dldA1 MET 1 HG2 0.01 0.16 -0.23 -0.04 2.63 2.53 3dldA1 MET 1 HG3 0.01 -0.04 -0.03 -0.04 2.56 2.47 3dldA1 MET 1 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.02 3dldA1 ILE 2 H 0.02 0.05 0.05 -0.55 8.25 7.82 3dldA1 ILE 2 HA 0.02 0.08 0.56 -0.75 4.18 4.09 3dldA1 ILE 2 HB 0.02 -0.05 0.10 -0.04 1.89 1.91 3dldA1 ILE 2 HG12 0.02 0.05 -0.18 -0.04 1.49 1.34 3dldA1 ILE 2 HG13 0.02 -0.04 -0.04 -0.04 1.21 1.10 3dldA1 ILE 2 HG23 0.02 0.00 -0.13 -0.04 0.93 0.78 3dldA1 ILE 2 HD13 0.02 -0.00 -0.01 -0.04 0.88 0.84 3dldA1 ARG 3 H 0.01 0.15 0.19 -0.55 8.46 8.25 3dldA1 ARG 3 HA 0.01 0.09 0.74 -0.75 4.34 4.43 3dldA1 ARG 3 HB2 0.00 -0.04 -0.01 -0.04 1.90 1.81 3dldA1 ARG 3 HB3 0.00 0.09 0.07 -0.04 1.80 1.91 3dldA1 ARG 3 HG2 0.01 0.11 -0.02 -0.04 1.67 1.73 3dldA1 ARG 3 HG3 0.00 -0.03 -0.03 -0.04 1.67 1.56 3dldA1 ARG 3 HD2 0.00 0.02 -0.01 -0.04 3.22 3.19 3dldA1 ARG 3 HD3 0.01 0.01 -0.19 -0.04 3.22 3.01 3dldA1 ASP 4 H 0.01 0.10 0.11 -0.55 8.40 8.07 3dldA1 ASP 4 HA 0.01 0.04 0.62 -0.75 4.63 4.55 3dldA1 ASP 4 HB2 0.01 -0.02 0.08 -0.04 2.71 2.74 3dldA1 ASP 4 HB3 0.01 0.07 -0.08 -0.04 2.70 2.66 3dldA1 ILE 5 H 0.02 0.12 0.16 -0.55 8.25 8.00 3dldA1 ILE 5 HA -0.00 0.26 0.74 -0.75 4.18 4.42 3dldA1 ILE 5 HB 0.02 -0.04 0.16 -0.04 1.89 2.00 3dldA1 ILE 5 HG12 0.01 -0.04 -0.07 -0.04 1.49 1.35 3dldA1 ILE 5 HG13 0.01 0.06 -0.09 -0.04 1.21 1.16 3dldA1 ILE 5 HG23 0.02 -0.01 -0.23 -0.04 0.93 0.67 3dldA1 ILE 5 HD13 0.04 -0.01 -0.00 -0.04 0.88 0.86 3dldA1 ILE 6 H -0.01 0.68 0.28 -0.55 8.25 8.66 3dldA1 ILE 6 HA 0.01 0.04 0.61 -0.75 4.18 4.08 3dldA1 ILE 6 HB 0.00 -0.06 0.05 -0.04 1.89 1.84 3dldA1 ILE 6 HG12 -0.02 0.17 0.08 -0.04 1.49 1.69 3dldA1 ILE 6 HG13 -0.01 -0.06 -0.08 -0.04 1.21 1.02 3dldA1 ILE 6 HG23 -0.00 0.01 -0.09 -0.04 0.93 0.81 3dldA1 ILE 6 HD13 -0.01 0.01 -0.06 -0.04 0.88 0.78 3dldA1 ARG 7 H 0.02 0.07 0.18 -0.55 8.46 8.18 3dldA1 ARG 7 HA 0.03 0.15 0.95 -0.75 4.34 4.71 3dldA1 ARG 7 HB2 0.03 -0.07 0.09 -0.04 1.90 1.90 3dldA1 ARG 7 HB3 0.04 0.10 0.13 -0.04 1.80 2.03 3dldA1 ARG 7 HG2 0.04 0.09 -0.03 -0.04 1.67 1.72 3dldA1 ARG 7 HG3 0.03 0.00 -0.02 -0.04 1.67 1.65 3dldA1 ARG 7 HD2 0.04 0.01 0.02 -0.04 3.22 3.25 3dldA1 ARG 7 HD3 0.04 -0.00 0.02 -0.04 3.22 3.24 3dldA1 MET 8 H 0.03 0.87 0.36 -0.55 8.47 9.19 3dldA1 MET 8 HA 0.01 -0.04 0.35 -0.75 4.52 4.09 3dldA1 MET 8 HB2 0.00 -0.01 0.05 -0.04 2.15 2.16 3dldA1 MET 8 HB3 0.01 0.03 0.13 -0.04 2.03 2.16 3dldA1 MET 8 HG2 -0.01 0.04 -0.25 -0.04 2.63 2.37 3dldA1 MET 8 HG3 -0.03 -0.03 -0.01 -0.04 2.56 2.45 3dldA1 MET 8 HE3 0.02 0.01 -0.06 -0.04 2.10 2.03 3dldA1 GLY 9 H 0.00 0.13 0.11 -0.55 8.43 8.13 3dldA1 GLY 9 HA2 0.00 -0.00 0.34 -0.51 4.01 3.84 3dldA1 GLY 9 HA3 0.01 0.19 0.69 -0.51 4.01 4.39 3dldA1 ASP 10 H 0.01 0.46 0.06 -0.55 8.40 8.39 3dldA1 ASP 10 HA 0.00 0.08 0.65 -0.75 4.63 4.62 3dldA1 ASP 10 HB2 0.01 0.18 0.12 -0.04 2.71 2.97 3dldA1 ASP 10 HB3 0.00 -0.05 0.08 -0.04 2.70 2.69 3dldA1 LYS 11 H 0.00 0.21 0.21 -0.55 8.42 8.28 3dldA1 LYS 11 HA -0.00 0.10 0.27 -0.75 4.32 3.93 3dldA1 LYS 11 HB2 -0.00 -0.03 0.13 -0.04 1.87 1.93 3dldA1 LYS 11 HB3 -0.00 0.03 -0.04 -0.04 1.79 1.73 3dldA1 LYS 11 HG2 -0.00 0.03 0.06 -0.04 1.46 1.50 3dldA1 LYS 11 HG3 -0.00 0.05 0.08 -0.04 1.46 1.55 3dldA1 LYS 11 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.66 3dldA1 LYS 11 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 3dldA1 LYS 11 HE2 -0.00 0.02 0.03 -0.04 2.99 2.99 3dldA1 LYS 11 HE3 -0.00 0.00 0.04 -0.04 2.99 2.99 3dldA1 ARG 12 H -0.00 0.02 -0.54 -0.55 8.46 7.38 3dldA1 ARG 12 HA -0.01 0.09 0.29 -0.75 4.34 3.97 3dldA1 ARG 12 HB2 -0.01 -0.01 -0.01 -0.04 1.90 1.84 3dldA1 ARG 12 HB3 -0.01 0.06 0.01 -0.04 1.80 1.82 3dldA1 ARG 12 HG2 -0.01 0.03 -0.00 -0.04 1.67 1.65 3dldA1 ARG 12 HG3 -0.00 -0.09 -0.01 -0.04 1.67 1.53 3dldA1 ARG 12 HD2 -0.01 0.06 0.02 -0.04 3.22 3.25 3dldA1 ARG 12 HD3 -0.00 0.00 0.01 -0.04 3.22 3.19 3dldA1 LEU 13 H 0.00 0.36 -0.28 -0.55 8.37 7.90 3dldA1 LEU 13 HA 0.01 0.12 0.60 -0.75 4.35 4.33 3dldA1 LEU 13 HB2 0.02 0.08 -0.05 -0.04 1.64 1.64 3dldA1 LEU 13 HB3 0.06 -0.02 -0.00 -0.04 1.64 1.63 3dldA1 LEU 13 HG 0.00 -0.05 -0.11 -0.04 1.64 1.45 3dldA1 LEU 13 HD13 0.04 -0.02 -0.19 -0.04 0.93 0.71 3dldA1 LEU 13 HD23 -0.02 0.03 -0.15 -0.04 0.89 0.70 3dldA1 LEU 14 H -0.01 0.49 -0.36 -0.55 8.37 7.95 3dldA1 LEU 14 HA -0.02 0.27 0.73 -0.75 4.35 4.59 3dldA1 LEU 14 HB2 -0.01 0.09 0.11 -0.04 1.64 1.79 3dldA1 LEU 14 HB3 -0.02 -0.03 0.16 -0.04 1.64 1.71 3dldA1 LEU 14 HG -0.01 -0.05 -0.15 -0.04 1.64 1.40 3dldA1 LEU 14 HD13 -0.01 -0.03 -0.04 -0.04 0.93 0.80 3dldA1 LEU 14 HD23 -0.02 0.02 -0.19 -0.04 0.89 0.66 3dldA1 ARG 15 H -0.01 0.15 -0.46 -0.55 8.46 7.58 3dldA1 ARG 15 HA -0.02 0.05 0.37 -0.75 4.34 3.99 3dldA1 ARG 15 HB2 -0.02 0.07 -0.05 -0.04 1.90 1.87 3dldA1 ARG 15 HB3 -0.02 0.02 -0.18 -0.04 1.80 1.59 3dldA1 ARG 15 HG2 -0.01 -0.03 -0.08 -0.04 1.67 1.51 3dldA1 ARG 15 HG3 -0.01 0.02 -0.01 -0.04 1.67 1.64 3dldA1 ARG 15 HD2 -0.01 0.03 -0.07 -0.04 3.22 3.13 3dldA1 ARG 15 HD3 -0.01 -0.07 -0.04 -0.04 3.22 3.06 3dldA1 VAL 16 H -0.02 0.09 0.06 -0.55 8.24 7.82 3dldA1 VAL 16 HA -0.05 0.26 0.79 -0.75 4.13 4.38 3dldA1 VAL 16 HB -0.03 0.07 0.05 -0.04 2.12 2.17 3dldA1 VAL 16 HG13 -0.02 -0.02 0.09 -0.04 0.97 0.98 3dldA1 VAL 16 HG23 -0.02 -0.00 -0.07 -0.04 0.95 0.82 3dldA1 ALA 17 H -0.04 0.52 0.08 -0.55 8.40 8.40 3dldA1 ALA 17 HA -0.02 0.03 0.28 -0.75 4.34 3.87 3dldA1 ALA 17 HB3 -0.02 -0.03 -0.15 -0.04 1.41 1.17 3dldA1 PRO 18 HA 0.00 0.09 0.57 -0.51 4.44 4.59 3dldA1 PRO 18 HB2 -0.00 0.03 0.08 -0.04 2.28 2.35 3dldA1 PRO 18 HB3 -0.00 0.01 0.13 -0.04 2.02 2.12 3dldA1 PRO 18 HG2 -0.00 0.06 0.09 -0.04 2.03 2.13 3dldA1 PRO 18 HG3 -0.00 -0.01 0.11 -0.04 2.03 2.08 3dldA1 PRO 18 HD2 -0.01 0.18 0.04 -0.04 3.68 3.85 3dldA1 PRO 18 HD3 -0.01 0.15 0.19 -0.04 3.65 3.94 3dldA1 GLN 19 H 0.01 0.09 0.15 -0.55 8.47 8.18 3dldA1 GLN 19 HA 0.03 0.02 0.52 -0.75 4.36 4.17 3dldA1 GLN 19 HB2 0.01 -0.02 0.11 -0.04 2.15 2.21 3dldA1 GLN 19 HB3 0.02 0.10 -0.01 -0.04 2.02 2.09 3dldA1 GLN 19 HG2 0.06 -0.01 0.12 -0.04 2.40 2.53 3dldA1 GLN 19 HG3 0.04 0.02 0.09 -0.04 2.39 2.50 3dldA1 GLN 19 HE21 0.07 -0.01 0.02 -0.04 6.97 7.01 3dldA1 GLN 19 HE22 0.10 0.03 0.05 -0.04 7.69 7.83 3dldA1 VAL 20 H 0.03 0.11 0.24 -0.55 8.24 8.08 3dldA1 VAL 20 HA -0.01 0.13 0.78 -0.75 4.13 4.28 3dldA1 VAL 20 HB 0.02 0.01 0.17 -0.04 2.12 2.28 3dldA1 VAL 20 HG13 -0.02 -0.02 -0.16 -0.04 0.97 0.72 3dldA1 VAL 20 HG23 0.01 0.02 -0.05 -0.04 0.95 0.90 3dldA1 THR 21 H -0.02 0.17 0.11 -0.55 8.28 7.99 3dldA1 THR 21 HA -0.05 0.27 0.95 -0.75 4.39 4.80 3dldA1 THR 21 HB -0.03 0.02 0.16 -0.04 4.32 4.43 3dldA1 THR 21 HG23 -0.02 0.05 -0.22 -0.04 1.22 0.99 3dldA1 ASN 22 H -0.03 0.04 -0.10 -0.55 8.53 7.89 3dldA1 ASN 22 HA -0.03 0.36 0.98 -0.75 4.76 5.32 3dldA1 ASN 22 HB2 -0.01 -0.03 0.18 -0.04 2.88 2.98 3dldA1 ASN 22 HB3 -0.02 0.06 -0.07 -0.04 2.79 2.72 3dldA1 ASN 22 HD21 -0.02 0.03 -0.09 -0.04 7.03 6.92 3dldA1 ASN 22 HD22 -0.01 -0.01 -0.00 -0.04 7.74 7.68 3dldA1 LEU 23 H -0.06 0.13 -0.23 -0.55 8.37 7.66 3dldA1 LEU 23 HA -0.06 0.06 0.46 -0.75 4.35 4.06 3dldA1 LEU 23 HB2 -0.09 0.03 -0.05 -0.04 1.64 1.50 3dldA1 LEU 23 HB3 -0.04 0.03 -0.13 -0.04 1.64 1.45 3dldA1 LEU 23 HG -0.10 -0.09 -0.07 -0.04 1.64 1.34 3dldA1 LEU 23 HD13 -0.32 0.02 -0.03 -0.04 0.93 0.56 3dldA1 LEU 23 HD23 0.01 0.02 -0.06 -0.04 0.89 0.82 3dldA1 GLY 24 H -0.05 0.89 0.32 -0.55 8.43 9.05 3dldA1 GLY 24 HA2 0.18 -0.04 0.43 -0.51 4.01 4.07 3dldA1 GLY 24 HA3 0.06 0.08 0.39 -0.51 4.01 4.02 3dldA1 SER 25 H -0.01 0.37 -0.45 -0.55 8.46 7.82 3dldA1 SER 25 HA 0.06 0.14 0.50 -0.75 4.49 4.43 3dldA1 SER 25 HB2 0.02 -0.10 0.14 -0.04 3.95 3.97 3dldA1 SER 25 HB3 0.00 0.21 0.08 -0.04 3.93 4.19 3dldA1 ALA 26 H 0.06 0.19 0.21 -0.55 8.40 8.31 3dldA1 ALA 26 HA 0.14 0.13 0.45 -0.75 4.34 4.31 3dldA1 ALA 26 HB3 0.04 0.03 0.11 -0.04 1.41 1.55 3dldA1 GLU 27 H 0.04 0.10 -0.05 -0.55 8.60 8.14 3dldA1 GLU 27 HA 0.03 0.11 0.42 -0.75 4.29 4.10 3dldA1 GLU 27 HB2 0.01 -0.03 0.04 -0.04 2.09 2.07 3dldA1 GLU 27 HB3 0.01 0.07 -0.04 -0.04 1.99 1.99 3dldA1 GLU 27 HG2 0.01 0.06 0.02 -0.04 2.34 2.39 3dldA1 GLU 27 HG3 0.01 0.05 0.04 -0.04 2.34 2.40 3dldA1 LEU 28 H 0.00 0.13 -0.34 -0.55 8.37 7.62 3dldA1 LEU 28 HA -0.03 0.07 0.35 -0.75 4.35 3.98 3dldA1 LEU 28 HB2 -0.06 -0.01 -0.01 -0.04 1.64 1.52 3dldA1 LEU 28 HB3 -0.12 0.14 0.08 -0.04 1.64 1.69 3dldA1 LEU 28 HG -0.19 -0.00 -0.36 -0.04 1.64 1.04 3dldA1 LEU 28 HD13 -0.05 -0.02 -0.06 -0.04 0.93 0.76 3dldA1 LEU 28 HD23 -0.12 0.01 -0.08 -0.04 0.89 0.65 3dldA1 HIS 29 H 0.01 0.52 -0.14 -0.55 8.41 8.26 3dldA1 HIS 29 HA 0.04 -0.02 0.43 -0.75 4.63 4.32 3dldA1 HIS 29 HB2 0.02 0.10 0.11 -0.04 3.26 3.45 3dldA1 HIS 29 HB3 0.03 -0.02 0.01 -0.04 3.20 3.18 3dldA1 HIS 29 HD2 0.05 -0.02 -0.03 -0.04 6.97 6.92 3dldA1 HIS 29 HE1 0.02 0.00 -0.10 -0.04 7.75 7.63 3dldA1 ALA 30 H 0.08 0.46 -0.28 -0.55 8.40 8.11 3dldA1 ALA 30 HA 0.07 0.03 0.29 -0.75 4.34 3.98 3dldA1 ALA 30 HB3 0.04 0.02 0.09 -0.04 1.41 1.52 3dldA1 LEU 31 H 0.02 0.51 -0.10 -0.55 8.37 8.25 3dldA1 LEU 31 HA 0.01 0.04 0.41 -0.75 4.35 4.05 3dldA1 LEU 31 HB2 -0.00 -0.01 0.09 -0.04 1.64 1.68 3dldA1 LEU 31 HB3 -0.01 0.10 0.18 -0.04 1.64 1.87 3dldA1 LEU 31 HG -0.03 -0.01 -0.28 -0.04 1.64 1.28 3dldA1 LEU 31 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.85 3dldA1 LEU 31 HD23 -0.02 -0.02 -0.08 -0.04 0.89 0.73 3dldA1 VAL 32 H 0.00 0.56 -0.15 -0.55 8.24 8.11 3dldA1 VAL 32 HA -0.08 0.04 0.36 -0.75 4.13 3.69 3dldA1 VAL 32 HB -0.14 -0.04 0.05 -0.04 2.12 1.94 3dldA1 VAL 32 HG13 -0.05 0.05 0.00 -0.04 0.97 0.92 3dldA1 VAL 32 HG23 0.13 -0.00 -0.09 -0.04 0.95 0.95 3dldA1 SER 33 H 0.09 0.54 -0.24 -0.55 8.46 8.31 3dldA1 SER 33 HA 0.23 -0.05 0.33 -0.75 4.49 4.25 3dldA1 SER 33 HB2 0.11 -0.02 0.12 -0.04 3.95 4.12 3dldA1 SER 33 HB3 0.08 0.23 0.23 -0.04 3.93 4.43 3dldA1 ASP 34 H 0.05 0.57 -0.09 -0.55 8.40 8.38 3dldA1 ASP 34 HA 0.05 0.13 0.44 -0.75 4.63 4.49 3dldA1 ASP 34 HB2 0.01 0.10 0.15 -0.04 2.71 2.93 3dldA1 ASP 34 HB3 0.02 -0.05 0.03 -0.04 2.70 2.66 3dldA1 MET 35 H -0.01 0.37 -0.41 -0.55 8.47 7.88 3dldA1 MET 35 HA -0.02 0.02 0.44 -0.75 4.52 4.20 3dldA1 MET 35 HB2 -0.17 0.15 0.20 -0.04 2.15 2.29 3dldA1 MET 35 HB3 -0.17 -0.08 -0.05 -0.04 2.03 1.69 3dldA1 MET 35 HG2 -0.05 -0.04 -0.07 -0.04 2.63 2.42 3dldA1 MET 35 HG3 -0.05 0.26 -0.01 -0.04 2.56 2.72 3dldA1 MET 35 HE3 -0.07 -0.01 -0.27 -0.04 2.10 1.70 3dldA1 PHE 36 H 0.06 0.63 0.01 -0.55 8.34 8.48 3dldA1 PHE 36 HA 0.01 0.02 0.38 -0.75 4.62 4.28 3dldA1 PHE 36 HB2 0.01 0.16 0.12 -0.04 3.15 3.39 3dldA1 PHE 36 HB3 0.00 -0.03 -0.09 -0.04 3.06 2.91 3dldA1 PHE 36 HD2 0.00 0.02 -0.09 -0.04 7.28 7.17 3dldA1 PHE 36 HE2 -0.05 0.02 -0.09 -0.04 7.38 7.22 3dldA1 PHE 36 HZ -0.10 -0.08 -0.40 -0.04 7.32 6.69 3dldA1 GLU 37 H 0.14 0.41 -0.39 -0.55 8.60 8.22 3dldA1 GLU 37 HA 0.07 0.01 0.42 -0.75 4.29 4.04 3dldA1 GLU 37 HB2 0.08 0.26 0.13 -0.04 2.09 2.52 3dldA1 GLU 37 HB3 0.05 0.12 -0.01 -0.04 1.99 2.10 3dldA1 GLU 37 HG2 0.03 -0.08 -0.04 -0.04 2.34 2.21 3dldA1 GLU 37 HG3 0.04 -0.05 -0.01 -0.04 2.34 2.28 3dldA1 THR 38 H 0.05 0.73 -0.05 -0.55 8.28 8.46 3dldA1 THR 38 HA 0.03 -0.01 0.46 -0.75 4.39 4.11 3dldA1 THR 38 HB 0.02 0.08 0.17 -0.04 4.32 4.54 3dldA1 THR 38 HG23 0.02 0.00 -0.08 -0.04 1.22 1.12 3dldA1 MET 39 H 0.06 0.59 -0.25 -0.55 8.47 8.32 3dldA1 MET 39 HA 0.05 -0.01 0.28 -0.75 4.52 4.08 3dldA1 MET 39 HB2 0.05 0.04 -0.05 -0.04 2.15 2.15 3dldA1 MET 39 HB3 0.12 0.06 0.01 -0.04 2.03 2.19 3dldA1 MET 39 HG2 0.11 0.08 -0.36 -0.04 2.63 2.42 3dldA1 MET 39 HG3 0.09 -0.04 -0.28 -0.04 2.56 2.28 3dldA1 MET 39 HE3 0.27 0.03 -0.26 -0.04 2.10 2.11 3dldA1 GLY 40 H 0.07 0.52 -0.31 -0.55 8.43 8.16 3dldA1 GLY 40 HA2 -0.03 0.01 0.38 -0.51 4.01 3.85 3dldA1 GLY 40 HA3 -0.01 0.09 0.32 -0.51 4.01 3.90 3dldA1 ALA 41 H -0.01 0.56 -0.09 -0.55 8.40 8.32 3dldA1 ALA 41 HA -0.05 -0.00 0.34 -0.75 4.34 3.87 3dldA1 ALA 41 HB3 0.02 0.01 0.11 -0.04 1.41 1.50 3dldA1 ALA 42 H 0.02 0.38 -0.30 -0.55 8.40 7.95 3dldA1 ALA 42 HA 0.12 0.11 0.68 -0.75 4.34 4.50 3dldA1 ALA 42 HB3 0.06 -0.01 0.11 -0.04 1.41 1.53 3dldA1 HIS 43 H -0.14 0.39 -0.48 -0.55 8.41 7.64 3dldA1 HIS 43 HA 0.04 0.05 0.36 -0.75 4.63 4.33 3dldA1 HIS 43 HB2 0.01 0.12 -0.03 -0.04 3.26 3.32 3dldA1 HIS 43 HB3 0.00 -0.23 0.24 -0.04 3.20 3.17 3dldA1 HIS 43 HD2 0.02 0.12 -0.16 -0.04 6.97 6.90 3dldA1 HIS 43 HE1 0.01 -0.06 0.03 -0.04 7.75 7.69 3dldA1 GLY 44 H 0.07 0.74 -0.04 -0.55 8.43 8.65 3dldA1 GLY 44 HA2 0.11 0.02 0.49 -0.51 4.01 4.12 3dldA1 GLY 44 HA3 0.09 0.01 0.28 -0.51 4.01 3.89 3dldA1 VAL 45 H 0.10 0.08 0.19 -0.55 8.24 8.07 3dldA1 VAL 45 HA 0.16 0.30 0.89 -0.75 4.13 4.72 3dldA1 VAL 45 HB 0.19 -0.05 0.06 -0.04 2.12 2.28 3dldA1 VAL 45 HG13 -0.32 0.02 -0.10 -0.04 0.97 0.53 3dldA1 VAL 45 HG23 -0.02 0.00 0.01 -0.04 0.95 0.90 3dldA1 GLY 46 H 0.10 0.16 0.19 -0.55 8.43 8.34 3dldA1 GLY 46 HA2 0.22 0.27 0.86 -0.51 4.01 4.84 3dldA1 GLY 46 HA3 0.12 -0.01 0.32 -0.51 4.01 3.94 3dldA1 LEU 47 H 0.10 0.75 0.36 -0.55 8.37 9.03 3dldA1 LEU 47 HA 0.04 0.04 0.57 -0.75 4.35 4.25 3dldA1 LEU 47 HB2 0.04 0.06 -0.13 -0.04 1.64 1.56 3dldA1 LEU 47 HB3 -0.02 -0.04 0.02 -0.04 1.64 1.56 3dldA1 LEU 47 HG -0.04 0.07 -0.16 -0.04 1.64 1.47 3dldA1 LEU 47 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 3dldA1 LEU 47 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.74 3dldA1 ALA 48 H -0.10 0.14 0.21 -0.55 8.40 8.11 3dldA1 ALA 48 HA 0.00 0.23 1.05 -0.75 4.34 4.87 3dldA1 ALA 48 HB3 -0.06 0.02 0.16 -0.04 1.41 1.48 3dldA1 ALA 49 H -0.03 0.72 0.41 -0.55 8.40 8.97 3dldA1 ALA 49 HA -0.04 -0.02 0.26 -0.75 4.34 3.77 3dldA1 ALA 49 HB3 -0.03 0.03 0.16 -0.04 1.41 1.53 3dldA1 PRO 50 HA -0.03 0.02 0.37 -0.51 4.44 4.28 3dldA1 PRO 50 HB2 -0.05 0.01 -0.00 -0.04 2.28 2.19 3dldA1 PRO 50 HB3 -0.02 0.13 0.10 -0.04 2.02 2.18 3dldA1 PRO 50 HG2 -0.01 0.20 -0.03 -0.04 2.03 2.14 3dldA1 PRO 50 HG3 -0.02 -0.01 0.12 -0.04 2.03 2.08 3dldA1 PRO 50 HD2 -0.05 -0.05 -0.10 -0.04 3.68 3.44 3dldA1 PRO 50 HD3 -0.03 0.21 0.30 -0.04 3.65 4.09 3dldA1 GLN 51 H -0.15 0.39 -0.31 -0.55 8.47 7.85 3dldA1 GLN 51 HA -0.09 0.07 0.51 -0.75 4.36 4.09 3dldA1 GLN 51 HB2 -0.14 0.20 0.14 -0.04 2.15 2.32 3dldA1 GLN 51 HB3 -0.09 -0.03 0.09 -0.04 2.02 1.94 3dldA1 GLN 51 HG2 -0.36 0.03 0.09 -0.04 2.40 2.12 3dldA1 GLN 51 HG3 -0.66 0.02 0.12 -0.04 2.39 1.82 3dldA1 GLN 51 HE21 0.08 -0.11 0.12 -0.04 6.97 7.02 3dldA1 GLN 51 HE22 -0.02 0.05 0.07 -0.04 7.69 7.75 3dldA1 ILE 52 H -0.05 0.42 -0.21 -0.55 8.25 7.86 3dldA1 ILE 52 HA -0.02 0.35 0.85 -0.75 4.18 4.60 3dldA1 ILE 52 HB -0.01 -0.02 0.12 -0.04 1.89 1.94 3dldA1 ILE 52 HG12 -0.03 0.08 0.07 -0.04 1.49 1.56 3dldA1 ILE 52 HG13 -0.02 -0.03 -0.12 -0.04 1.21 1.00 3dldA1 ILE 52 HG23 -0.02 0.00 -0.18 -0.04 0.93 0.69 3dldA1 ILE 52 HD13 -0.02 -0.03 -0.06 -0.04 0.88 0.73 3dldA1 ALA 53 H -0.03 0.50 -0.39 -0.55 8.40 7.93 3dldA1 ALA 53 HA -0.02 0.05 0.28 -0.75 4.34 3.90 3dldA1 ALA 53 HB3 -0.01 0.02 -0.05 -0.04 1.41 1.34 3dldA1 VAL 54 H -0.02 0.47 -0.25 -0.55 8.24 7.89 3dldA1 VAL 54 HA -0.01 0.16 0.79 -0.75 4.13 4.31 3dldA1 VAL 54 HB -0.01 0.06 0.03 -0.04 2.12 2.16 3dldA1 VAL 54 HG13 -0.02 0.01 -0.09 -0.04 0.97 0.83 3dldA1 VAL 54 HG23 -0.01 -0.04 -0.19 -0.04 0.95 0.66 3dldA1 ASP 55 H -0.01 0.20 -0.07 -0.55 8.40 7.98 3dldA1 ASP 55 HA -0.02 0.13 0.37 -0.75 4.63 4.36 3dldA1 ASP 55 HB2 -0.01 0.01 0.06 -0.04 2.71 2.73 3dldA1 ASP 55 HB3 -0.01 -0.02 0.22 -0.04 2.70 2.85 3dldA1 LEU 56 H -0.02 0.54 0.18 -0.55 8.37 8.52 3dldA1 LEU 56 HA -0.01 0.32 0.66 -0.75 4.35 4.57 3dldA1 LEU 56 HB2 -0.01 -0.02 -0.16 -0.04 1.64 1.41 3dldA1 LEU 56 HB3 -0.00 -0.08 -0.16 -0.04 1.64 1.36 3dldA1 LEU 56 HG -0.01 -0.03 -0.59 -0.04 1.64 0.97 3dldA1 LEU 56 HD13 -0.01 -0.03 -0.12 -0.04 0.93 0.73 3dldA1 LEU 56 HD23 -0.01 0.04 0.01 -0.04 0.89 0.90 3dldA1 GLN 57 H 0.01 0.37 0.06 -0.55 8.47 8.36 3dldA1 GLN 57 HA 0.01 0.17 0.61 -0.75 4.36 4.40 3dldA1 GLN 57 HB2 0.04 -0.20 0.27 -0.04 2.15 2.23 3dldA1 GLN 57 HB3 0.07 -0.11 0.23 -0.04 2.02 2.16 3dldA1 GLN 57 HG2 0.00 0.07 -0.01 -0.04 2.40 2.42 3dldA1 GLN 57 HG3 0.01 0.20 -0.34 -0.04 2.39 2.21 3dldA1 GLN 57 HE21 0.03 -0.10 -0.02 -0.04 6.97 6.84 3dldA1 GLN 57 HE22 0.01 0.67 -0.02 -0.04 7.69 8.30 3dldA1 LEU 58 H 0.01 0.56 0.24 -0.55 8.37 8.63 3dldA1 LEU 58 HA 0.04 0.26 1.00 -0.75 4.35 4.90 3dldA1 LEU 58 HB2 0.00 -0.05 -0.31 -0.04 1.64 1.24 3dldA1 LEU 58 HB3 -0.01 -0.00 -0.08 -0.04 1.64 1.51 3dldA1 LEU 58 HG -0.05 0.05 -0.21 -0.04 1.64 1.38 3dldA1 LEU 58 HD13 -0.02 0.01 -0.15 -0.04 0.93 0.74 3dldA1 LEU 58 HD23 -0.04 -0.01 -0.15 -0.04 0.89 0.65 3dldA1 MET 59 H 0.03 0.49 0.33 -0.55 8.47 8.77 3dldA1 MET 59 HA 0.01 0.23 1.00 -0.75 4.52 5.00 3dldA1 MET 59 HB2 0.13 0.03 0.04 -0.04 2.15 2.30 3dldA1 MET 59 HB3 0.08 -0.00 -0.22 -0.04 2.03 1.85 3dldA1 MET 59 HG2 0.14 0.09 0.03 -0.04 2.63 2.86 3dldA1 MET 59 HG3 0.31 -0.01 -0.27 -0.04 2.56 2.54 3dldA1 MET 59 HE3 0.11 0.01 -0.23 -0.04 2.10 1.95 3dldA1 VAL 60 H -0.03 0.61 0.41 -0.55 8.24 8.68 3dldA1 VAL 60 HA -0.28 0.35 1.01 -0.75 4.13 4.46 3dldA1 VAL 60 HB -0.93 0.05 0.07 -0.04 2.12 1.27 3dldA1 VAL 60 HG13 -0.74 -0.02 -0.03 -0.04 0.97 0.13 3dldA1 VAL 60 HG23 -0.22 -0.01 -0.21 -0.04 0.95 0.48 3dldA1 PHE 61 H -0.35 0.60 0.38 -0.55 8.34 8.42 3dldA1 PHE 61 HA 0.10 0.11 0.34 -0.75 4.62 4.41 3dldA1 PHE 61 HB2 0.05 0.08 0.24 -0.04 3.15 3.48 3dldA1 PHE 61 HB3 0.02 -0.03 0.15 -0.04 3.06 3.16 3dldA1 PHE 61 HD2 -0.03 -0.00 -0.40 -0.04 7.28 6.81 3dldA1 PHE 61 HE2 -0.03 -0.02 -0.19 -0.04 7.38 7.09 3dldA1 PHE 61 HZ 0.03 -0.03 -0.19 -0.04 7.32 7.09 3dldA1 GLY 62 H 0.44 0.54 0.23 -0.55 8.43 9.09 3dldA1 GLY 62 HA2 0.17 -0.06 0.20 -0.51 4.01 3.81 3dldA1 GLY 62 HA3 0.09 0.19 0.50 -0.51 4.01 4.28 3dldA1 PHE 63 H -0.27 0.76 0.29 -0.55 8.34 8.57 3dldA1 PHE 63 HA 0.05 0.02 0.42 -0.75 4.62 4.35 3dldA1 PHE 63 HB2 0.08 -0.02 -0.14 -0.04 3.15 3.03 3dldA1 PHE 63 HB3 0.11 0.30 -0.08 -0.04 3.06 3.35 3dldA1 PHE 63 HD2 0.11 -0.05 -0.69 -0.04 7.28 6.61 3dldA1 PHE 63 HE2 0.18 0.07 -0.21 -0.04 7.38 7.38 3dldA1 PHE 63 HZ 0.01 0.01 -0.14 -0.04 7.32 7.16 3dldA1 GLU 64 H 0.15 0.13 0.11 -0.55 8.60 8.45 3dldA1 GLU 64 HA -0.05 0.10 0.74 -0.75 4.29 4.32 3dldA1 GLU 64 HB2 0.05 -0.00 0.17 -0.04 2.09 2.26 3dldA1 GLU 64 HB3 0.07 0.03 0.10 -0.04 1.99 2.14 3dldA1 GLU 64 HG2 0.01 0.01 0.02 -0.04 2.34 2.34 3dldA1 GLU 64 HG3 -0.02 0.00 0.04 -0.04 2.34 2.32 3dldA1 ALA 65 H 0.19 0.09 0.11 -0.55 8.40 8.25 3dldA1 ALA 65 HA 0.22 0.19 0.70 -0.75 4.34 4.69 3dldA1 ALA 65 HB3 0.09 0.01 -0.02 -0.04 1.41 1.45 3dldA1 SER 66 H 0.11 0.29 0.05 -0.55 8.46 8.36 3dldA1 SER 66 HA -0.05 0.21 0.86 -0.75 4.49 4.76 3dldA1 SER 66 HB2 -0.82 0.09 0.00 -0.04 3.95 3.18 3dldA1 SER 66 HB3 -0.11 0.08 0.20 -0.04 3.93 4.06 3dldA1 GLU 67 H 0.06 0.27 0.16 -0.55 8.60 8.55 3dldA1 GLU 67 HA -0.02 0.09 0.60 -0.75 4.29 4.21 3dldA1 GLU 67 HB2 0.05 0.02 0.17 -0.04 2.09 2.28 3dldA1 GLU 67 HB3 -0.11 0.07 0.04 -0.04 1.99 1.95 3dldA1 GLU 67 HG2 -0.11 0.01 0.05 -0.04 2.34 2.25 3dldA1 GLU 67 HG3 -0.05 -0.02 0.06 -0.04 2.34 2.28 3dldA1 ARG 68 H -0.04 0.04 -0.03 -0.55 8.46 7.88 3dldA1 ARG 68 HA -0.21 0.13 0.33 -0.75 4.34 3.84 3dldA1 ARG 68 HB2 -0.04 0.11 0.14 -0.04 1.90 2.07 3dldA1 ARG 68 HB3 -0.05 -0.03 -0.03 -0.04 1.80 1.65 3dldA1 ARG 68 HG2 -0.53 -0.03 -0.06 -0.04 1.67 1.01 3dldA1 ARG 68 HG3 -0.22 -0.00 0.04 -0.04 1.67 1.45 3dldA1 ARG 68 HD2 0.08 0.06 0.03 -0.04 3.22 3.34 3dldA1 ARG 68 HD3 -0.01 -0.10 -0.04 -0.04 3.22 3.04 3dldA1 TYR 69 H -0.03 0.01 -0.24 -0.55 8.29 7.48 3dldA1 TYR 69 HA -0.11 0.30 1.01 -0.75 4.56 5.01 3dldA1 TYR 69 HB2 -0.33 0.08 0.08 -0.04 3.06 2.85 3dldA1 TYR 69 HB3 -0.30 -0.06 -0.08 -0.04 2.98 2.49 3dldA1 TYR 69 HD2 -0.10 -0.05 -0.07 -0.04 7.15 6.89 3dldA1 TYR 69 HE2 0.12 0.03 -0.07 -0.04 6.85 6.89 3dldA1 PRO 70 HA -0.03 0.02 0.17 -0.51 4.44 4.09 3dldA1 PRO 70 HB2 -0.01 -0.11 0.16 -0.04 2.28 2.28 3dldA1 PRO 70 HB3 -0.01 0.16 0.12 -0.04 2.02 2.25 3dldA1 PRO 70 HG2 -0.04 -0.01 0.06 -0.04 2.03 2.00 3dldA1 PRO 70 HG3 -0.06 0.25 0.00 -0.04 2.03 2.17 3dldA1 PRO 70 HD2 -0.05 0.03 0.28 -0.04 3.68 3.91 3dldA1 PRO 70 HD3 -0.10 0.18 -0.40 -0.04 3.65 3.28 3dldA1 GLU 71 H -0.00 0.19 -0.01 -0.55 8.60 8.23 3dldA1 GLU 71 HA 0.03 0.07 0.12 -0.75 4.29 3.75 3dldA1 GLU 71 HB2 0.01 -0.01 0.16 -0.04 2.09 2.21 3dldA1 GLU 71 HB3 0.01 -0.02 0.11 -0.04 1.99 2.05 3dldA1 GLU 71 HG2 0.01 -0.03 0.00 -0.04 2.34 2.29 3dldA1 GLU 71 HG3 0.00 0.03 0.03 -0.04 2.34 2.36 3dldA1 ALA 72 H -0.05 0.61 0.27 -0.55 8.40 8.68 3dldA1 ALA 72 HA -0.20 0.02 0.66 -0.75 4.34 4.07 3dldA1 ALA 72 HB3 -0.63 -0.01 0.08 -0.04 1.41 0.81 3dldA1 PRO 73 HA 0.04 0.08 0.52 -0.51 4.44 4.57 3dldA1 PRO 73 HB2 0.03 0.12 0.06 -0.04 2.28 2.45 3dldA1 PRO 73 HB3 0.03 0.00 0.13 -0.04 2.02 2.14 3dldA1 PRO 73 HG2 0.12 -0.04 0.08 -0.04 2.03 2.14 3dldA1 PRO 73 HG3 0.07 0.00 0.11 -0.04 2.03 2.17 3dldA1 PRO 73 HD2 0.01 -0.02 0.24 -0.04 3.68 3.87 3dldA1 PRO 73 HD3 0.01 0.17 0.23 -0.04 3.65 4.01 3dldA1 ALA 74 H -0.04 0.02 0.18 -0.55 8.40 8.01 3dldA1 ALA 74 HA -0.53 0.23 0.55 -0.75 4.34 3.83 3dldA1 ALA 74 HB3 -0.11 -0.02 0.17 -0.04 1.41 1.41 3dldA1 VAL 75 H -0.99 0.44 0.32 -0.55 8.24 7.47 3dldA1 VAL 75 HA -0.24 0.13 0.73 -0.75 4.13 4.00 3dldA1 VAL 75 HB -0.34 -0.09 0.14 -0.04 2.12 1.80 3dldA1 VAL 75 HG13 -0.22 0.04 -0.10 -0.04 0.97 0.64 3dldA1 VAL 75 HG23 0.01 0.04 -0.10 -0.04 0.95 0.86 3dldA1 PRO 76 HA -0.07 0.02 0.28 -0.51 4.44 4.16 3dldA1 PRO 76 HB2 0.01 0.09 -0.10 -0.04 2.28 2.24 3dldA1 PRO 76 HB3 -0.01 0.01 0.05 -0.04 2.02 2.02 3dldA1 PRO 76 HG2 0.11 0.03 0.01 -0.04 2.03 2.15 3dldA1 PRO 76 HG3 0.03 0.04 0.03 -0.04 2.03 2.09 3dldA1 PRO 76 HD2 -0.13 0.08 0.10 -0.04 3.68 3.68 3dldA1 PRO 76 HD3 -0.08 0.14 0.16 -0.04 3.65 3.83 3dldA1 LEU 77 H -0.06 0.04 0.13 -0.55 8.37 7.94 3dldA1 LEU 77 HA 0.01 0.28 0.69 -0.75 4.35 4.58 3dldA1 LEU 77 HB2 -0.12 -0.07 0.16 -0.04 1.64 1.57 3dldA1 LEU 77 HB3 -0.23 0.00 -0.01 -0.04 1.64 1.36 3dldA1 LEU 77 HG -0.05 -0.07 -0.04 -0.04 1.64 1.43 3dldA1 LEU 77 HD13 -0.22 -0.01 -0.03 -0.04 0.93 0.63 3dldA1 LEU 77 HD23 0.07 0.02 -0.20 -0.04 0.89 0.73 3dldA1 THR 78 H -0.24 0.74 0.40 -0.55 8.28 8.63 3dldA1 THR 78 HA -0.07 0.08 0.86 -0.75 4.39 4.50 3dldA1 THR 78 HB -1.81 -0.03 -0.04 -0.04 4.32 2.40 3dldA1 THR 78 HG23 0.01 -0.02 -0.25 -0.04 1.22 0.92 3dldA1 ALA 79 H 0.02 0.17 0.15 -0.55 8.40 8.20 3dldA1 ALA 79 HA -0.20 0.34 1.06 -0.75 4.34 4.79 3dldA1 ALA 79 HB3 -0.07 -0.02 0.13 -0.04 1.41 1.41 3dldA1 LEU 80 H 0.00 0.64 0.25 -0.55 8.37 8.71 3dldA1 LEU 80 HA 0.09 0.30 1.00 -0.75 4.35 4.99 3dldA1 LEU 80 HB2 0.19 -0.00 -0.33 -0.04 1.64 1.46 3dldA1 LEU 80 HB3 0.20 -0.02 -0.04 -0.04 1.64 1.75 3dldA1 LEU 80 HG 0.14 0.00 -0.37 -0.04 1.64 1.37 3dldA1 LEU 80 HD13 0.16 0.00 -0.32 -0.04 0.93 0.73 3dldA1 LEU 80 HD23 0.17 -0.01 -0.23 -0.04 0.89 0.78 3dldA1 ALA 81 H 0.12 0.83 0.34 -0.55 8.40 9.14 3dldA1 ALA 81 HA 0.08 0.29 1.10 -0.75 4.34 5.06 3dldA1 ALA 81 HB3 0.11 -0.02 0.09 -0.04 1.41 1.54 3dldA1 ASN 82 H 0.11 0.53 0.37 -0.55 8.53 8.99 3dldA1 ASN 82 HA 0.13 0.05 0.41 -0.75 4.76 4.59 3dldA1 ASN 82 HB2 0.37 0.04 0.01 -0.04 2.88 3.26 3dldA1 ASN 82 HB3 0.18 0.05 0.19 -0.04 2.79 3.18 3dldA1 ASN 82 HD21 0.00 0.32 0.13 -0.04 7.03 7.45 3dldA1 ASN 82 HD22 0.10 0.02 0.01 -0.04 7.74 7.83 3dldA1 ALA 83 H 0.14 0.01 -0.34 -0.55 8.40 7.66 3dldA1 ALA 83 HA 0.11 0.28 0.50 -0.75 4.34 4.46 3dldA1 ALA 83 HB3 0.16 -0.02 -0.10 -0.04 1.41 1.41 3dldA1 GLN 84 H 0.04 0.57 0.44 -0.55 8.47 8.98 3dldA1 GLN 84 HA -0.10 0.10 0.55 -0.75 4.36 4.16 3dldA1 GLN 84 HB2 -0.02 -0.02 0.06 -0.04 2.15 2.13 3dldA1 GLN 84 HB3 0.06 0.08 0.12 -0.04 2.02 2.24 3dldA1 GLN 84 HG2 0.05 0.19 -0.05 -0.04 2.40 2.54 3dldA1 GLN 84 HG3 -0.00 -0.09 0.10 -0.04 2.39 2.36 3dldA1 GLN 84 HE21 0.00 -0.03 -0.05 -0.04 6.97 6.85 3dldA1 GLN 84 HE22 -0.02 -0.02 -0.09 -0.04 7.69 7.52 3dldA1 ILE 85 H -0.30 0.24 0.16 -0.55 8.25 7.81 3dldA1 ILE 85 HA -0.09 0.27 0.96 -0.75 4.18 4.56 3dldA1 ILE 85 HB -0.49 0.01 0.02 -0.04 1.89 1.39 3dldA1 ILE 85 HG12 -0.13 0.01 -0.22 -0.04 1.49 1.12 3dldA1 ILE 85 HG13 -0.40 -0.09 -0.41 -0.04 1.21 0.27 3dldA1 ILE 85 HG23 -0.12 -0.01 -0.22 -0.04 0.93 0.53 3dldA1 ILE 85 HD13 -0.31 0.01 -0.23 -0.04 0.88 0.31 3dldA1 GLU 86 H -0.09 0.65 0.37 -0.55 8.60 8.99 3dldA1 GLU 86 HA -0.14 0.16 0.77 -0.75 4.29 4.33 3dldA1 GLU 86 HB2 -0.08 -0.02 -0.04 -0.04 2.09 1.91 3dldA1 GLU 86 HB3 -0.09 -0.10 0.06 -0.04 1.99 1.81 3dldA1 GLU 86 HG2 -0.11 0.23 -0.00 -0.04 2.34 2.42 3dldA1 GLU 86 HG3 -0.09 -0.01 0.09 -0.04 2.34 2.30 3dldA1 PRO 87 HA -0.24 0.16 0.91 -0.51 4.44 4.75 3dldA1 PRO 87 HB2 -0.64 0.17 0.13 -0.04 2.28 1.89 3dldA1 PRO 87 HB3 -1.60 -0.02 0.15 -0.04 2.02 0.51 3dldA1 PRO 87 HG2 -0.38 0.02 0.08 -0.04 2.03 1.71 3dldA1 PRO 87 HG3 -0.84 0.04 0.08 -0.04 2.03 1.27 3dldA1 PRO 87 HD2 -0.20 0.10 0.25 -0.04 3.68 3.79 3dldA1 PRO 87 HD3 -0.27 0.16 0.15 -0.04 3.65 3.66 3dldA1 LEU 88 H -0.05 0.79 0.28 -0.55 8.37 8.85 3dldA1 LEU 88 HA -0.07 0.21 0.81 -0.75 4.35 4.54 3dldA1 LEU 88 HB2 0.02 -0.05 -0.12 -0.04 1.64 1.45 3dldA1 LEU 88 HB3 -0.06 -0.01 0.08 -0.04 1.64 1.61 3dldA1 LEU 88 HG -0.03 -0.10 -0.37 -0.04 1.64 1.09 3dldA1 LEU 88 HD13 -0.03 -0.00 -0.16 -0.04 0.93 0.70 3dldA1 LEU 88 HD23 -0.07 0.04 -0.21 -0.04 0.89 0.62 3dldA1 SER 89 H -0.04 0.38 0.11 -0.55 8.46 8.37 3dldA1 SER 89 HA -0.01 0.11 0.46 -0.75 4.49 4.30 3dldA1 SER 89 HB2 -0.03 0.15 0.13 -0.04 3.95 4.17 3dldA1 SER 89 HB3 0.13 -0.05 -0.16 -0.04 3.93 3.81 3dldA1 ASP 90 H 0.06 0.12 0.16 -0.55 8.40 8.19 3dldA1 ASP 90 HA 0.20 0.21 0.73 -0.75 4.63 5.01 3dldA1 ASP 90 HB2 0.05 -0.03 0.10 -0.04 2.71 2.79 3dldA1 ASP 90 HB3 0.08 0.03 0.03 -0.04 2.70 2.80 3dldA1 GLU 91 H 0.12 -0.04 0.01 -0.55 8.60 8.14 3dldA1 GLU 91 HA 0.07 0.03 0.43 -0.75 4.29 4.07 3dldA1 GLU 91 HB2 0.12 -0.01 0.14 -0.04 2.09 2.30 3dldA1 GLU 91 HB3 0.21 -0.08 0.08 -0.04 1.99 2.16 3dldA1 GLU 91 HG2 0.06 0.07 -0.15 -0.04 2.34 2.28 3dldA1 GLU 91 HG3 0.06 0.04 0.08 -0.04 2.34 2.48 3dldA1 MET 92 H 0.01 0.12 0.26 -0.55 8.47 8.32 3dldA1 MET 92 HA -0.06 0.26 0.89 -0.75 4.52 4.85 3dldA1 MET 92 HB2 -0.06 -0.06 0.06 -0.04 2.15 2.04 3dldA1 MET 92 HB3 -0.13 -0.01 -0.01 -0.04 2.03 1.85 3dldA1 MET 92 HG2 -0.05 0.13 -0.02 -0.04 2.63 2.65 3dldA1 MET 92 HG3 -0.13 -0.02 -0.05 -0.04 2.56 2.32 3dldA1 MET 92 HE3 -0.37 -0.01 -0.33 -0.04 2.10 1.35 3dldA1 GLU 93 H -0.09 0.69 0.31 -0.55 8.60 8.97 3dldA1 GLU 93 HA -0.05 0.09 0.72 -0.75 4.29 4.30 3dldA1 GLU 93 HB2 -0.05 0.00 -0.16 -0.04 2.09 1.84 3dldA1 GLU 93 HB3 -0.07 -0.01 -0.05 -0.04 1.99 1.83 3dldA1 GLU 93 HG2 -0.04 0.15 -0.27 -0.04 2.34 2.14 3dldA1 GLU 93 HG3 -0.03 -0.02 0.09 -0.04 2.34 2.33 3dldA1 ASN 94 H -0.07 0.13 0.12 -0.55 8.53 8.16 3dldA1 ASN 94 HA -0.14 0.29 0.60 -0.75 4.76 4.75 3dldA1 ASN 94 HB2 -0.11 -0.01 0.08 -0.04 2.88 2.81 3dldA1 ASN 94 HB3 -0.21 0.01 -0.08 -0.04 2.79 2.47 3dldA1 ASN 94 HD21 -0.08 0.01 -0.06 -0.04 7.03 6.86 3dldA1 ASN 94 HD22 -0.07 0.01 -0.02 -0.04 7.74 7.62 3dldA1 GLY 95 H -0.18 0.46 0.30 -0.55 8.43 8.47 3dldA1 GLY 95 HA2 -0.15 0.07 0.42 -0.51 4.01 3.84 3dldA1 GLY 95 HA3 -0.01 0.06 0.34 -0.51 4.01 3.89 3dldA1 TRP 96 H 0.19 0.13 0.15 -0.55 7.97 7.90 3dldA1 TRP 96 HA -0.02 0.21 0.69 -0.75 4.62 4.75 3dldA1 TRP 96 HB2 0.15 -0.01 0.12 -0.04 3.23 3.45 3dldA1 TRP 96 HB3 0.04 0.06 -0.03 -0.04 3.23 3.26 3dldA1 TRP 96 HD1 0.07 -0.00 0.02 -0.04 7.22 7.26 3dldA1 TRP 96 HE1 0.08 -0.00 -0.05 -0.04 10.20 10.19 3dldA1 TRP 96 HE3 -0.03 0.09 -0.16 -0.04 7.59 7.45 3dldA1 TRP 96 HZ2 0.23 0.16 -0.08 -0.04 7.44 7.71 3dldA1 TRP 96 HZ3 -0.01 0.31 -0.11 -0.04 7.13 7.29 3dldA1 TRP 96 HH2 0.05 -0.07 -0.00 -0.04 7.19 7.12 3dldA1 GLU 97 H 0.05 0.65 0.46 -0.55 8.60 9.21 3dldA1 GLU 97 HA 0.11 0.15 0.80 -0.75 4.29 4.60 3dldA1 GLU 97 HB2 -0.25 -0.02 0.02 -0.04 2.09 1.80 3dldA1 GLU 97 HB3 -0.14 0.02 0.03 -0.04 1.99 1.85 3dldA1 GLU 97 HG2 -0.08 0.01 0.01 -0.04 2.34 2.23 3dldA1 GLU 97 HG3 -0.03 0.02 -0.45 -0.04 2.34 1.85 3dldA1 GLY 98 H 0.04 0.21 0.18 -0.55 8.43 8.31 3dldA1 GLY 98 HA2 0.05 0.16 0.59 -0.51 4.01 4.29 3dldA1 GLY 98 HA3 0.08 0.11 0.40 -0.51 4.01 4.10 3dldA1 CYS 99 H 0.25 0.45 0.18 -0.55 8.50 8.83 3dldA1 CYS 99 HA 0.25 0.14 0.82 -0.75 4.58 5.04 3dldA1 CYS 99 HB2 0.56 0.08 -0.34 -0.04 2.97 3.23 3dldA1 CYS 99 HB3 0.29 -0.01 -0.00 -0.04 2.97 3.21 3dldA1 LEU 100 H 0.15 0.22 0.17 -0.55 8.37 8.36 3dldA1 LEU 100 HA 0.09 0.14 0.60 -0.75 4.35 4.43 3dldA1 LEU 100 HB2 0.07 0.02 0.04 -0.04 1.64 1.73 3dldA1 LEU 100 HB3 0.07 0.08 0.13 -0.04 1.64 1.88 3dldA1 LEU 100 HG 0.11 -0.13 0.13 -0.04 1.64 1.71 3dldA1 LEU 100 HD13 0.07 -0.00 0.07 -0.04 0.93 1.03 3dldA1 LEU 100 HD23 0.09 0.03 -0.04 -0.04 0.89 0.92 3dldA1 SER 101 H 0.13 0.01 -0.09 -0.55 8.46 7.96 3dldA1 SER 101 HA 0.05 0.30 0.74 -0.75 4.49 4.83 3dldA1 SER 101 HB2 0.14 -0.09 0.08 -0.04 3.95 4.04 3dldA1 SER 101 HB3 0.06 -0.11 0.17 -0.04 3.93 4.02 3dldA1 ILE 102 H 0.13 0.29 -0.75 -0.55 8.25 7.37 3dldA1 ILE 102 HA 0.07 0.19 0.84 -0.75 4.18 4.52 3dldA1 ILE 102 HB 0.19 -0.08 0.10 -0.04 1.89 2.05 3dldA1 ILE 102 HG12 -0.01 0.09 -0.01 -0.04 1.49 1.51 3dldA1 ILE 102 HG13 0.02 -0.06 -0.44 -0.04 1.21 0.69 3dldA1 ILE 102 HG23 0.14 -0.02 0.07 -0.04 0.93 1.08 3dldA1 ILE 102 HD13 -0.35 -0.01 -0.07 -0.04 0.88 0.40 3dldA1 PRO 103 HA 0.09 0.07 0.39 -0.51 4.44 4.47 3dldA1 PRO 103 HB2 0.07 0.01 0.04 -0.04 2.28 2.36 3dldA1 PRO 103 HB3 0.06 0.07 0.13 -0.04 2.02 2.25 3dldA1 PRO 103 HG2 0.08 -0.00 0.10 -0.04 2.03 2.16 3dldA1 PRO 103 HG3 0.06 0.07 0.06 -0.04 2.03 2.18 3dldA1 PRO 103 HD2 0.07 0.08 0.03 -0.04 3.68 3.82 3dldA1 PRO 103 HD3 0.07 0.21 -0.20 -0.04 3.65 3.68 3dldA1 GLY 104 H 0.07 0.21 0.28 -0.55 8.43 8.44 3dldA1 GLY 104 HA2 0.11 -0.02 0.43 -0.51 4.01 4.02 3dldA1 GLY 104 HA3 0.23 0.18 0.70 -0.51 4.01 4.61 3dldA1 LEU 105 H 0.07 0.35 -0.13 -0.55 8.37 8.11 3dldA1 LEU 105 HA -0.14 0.27 1.27 -0.75 4.35 4.99 3dldA1 LEU 105 HB2 0.14 0.01 0.04 -0.04 1.64 1.79 3dldA1 LEU 105 HB3 0.02 -0.01 0.18 -0.04 1.64 1.79 3dldA1 LEU 105 HG -0.53 -0.12 -0.42 -0.04 1.64 0.53 3dldA1 LEU 105 HD13 -0.10 0.01 -0.13 -0.04 0.93 0.67 3dldA1 LEU 105 HD23 -1.34 -0.01 -0.28 -0.04 0.89 -0.77 3dldA1 ARG 106 H 0.14 0.52 0.45 -0.55 8.46 9.02 3dldA1 ARG 106 HA 0.09 0.16 0.59 -0.75 4.34 4.43 3dldA1 ARG 106 HB2 0.16 0.02 0.18 -0.04 1.90 2.22 3dldA1 ARG 106 HB3 0.01 0.10 0.21 -0.04 1.80 2.09 3dldA1 ARG 106 HG2 -0.10 -0.09 -0.28 -0.04 1.67 1.16 3dldA1 ARG 106 HG3 -0.12 0.01 -0.20 -0.04 1.67 1.32 3dldA1 ARG 106 HD2 -0.32 0.01 -0.08 -0.04 3.22 2.79 3dldA1 ARG 106 HD3 -0.30 -0.02 -0.07 -0.04 3.22 2.78 3dldA1 ALA 107 H 0.18 0.57 0.44 -0.55 8.40 9.04 3dldA1 ALA 107 HA 0.38 0.44 0.63 -0.75 4.34 5.03 3dldA1 ALA 107 HB3 0.10 0.00 -0.13 -0.04 1.41 1.33 3dldA1 VAL 108 H -0.30 0.15 0.10 -0.55 8.24 7.64 3dldA1 VAL 108 HA -0.52 0.31 0.86 -0.75 4.13 4.02 3dldA1 VAL 108 HB -0.58 -0.05 0.11 -0.04 2.12 1.56 3dldA1 VAL 108 HG13 -0.39 -0.02 -0.24 -0.04 0.97 0.28 3dldA1 VAL 108 HG23 -1.72 0.01 -0.14 -0.04 0.95 -0.95 3dldA1 ILE 109 H -0.24 0.63 0.31 -0.55 8.25 8.40 3dldA1 ILE 109 HA -0.18 0.18 0.79 -0.75 4.18 4.21 3dldA1 ILE 109 HB -0.11 -0.01 -0.04 -0.04 1.89 1.68 3dldA1 ILE 109 HG12 -0.21 -0.06 -0.52 -0.04 1.49 0.66 3dldA1 ILE 109 HG13 -0.14 -0.04 -0.19 -0.04 1.21 0.79 3dldA1 ILE 109 HG23 -0.09 0.04 -0.24 -0.04 0.93 0.60 3dldA1 ILE 109 HD13 -0.09 0.04 -0.33 -0.04 0.88 0.45 3dldA1 PRO 110 HA -0.13 0.17 0.57 -0.51 4.44 4.54 3dldA1 PRO 110 HB2 -0.15 0.02 -0.09 -0.04 2.28 2.02 3dldA1 PRO 110 HB3 -0.12 -0.05 0.00 -0.04 2.02 1.81 3dldA1 PRO 110 HG2 -0.14 0.07 0.13 -0.04 2.03 2.05 3dldA1 PRO 110 HG3 -0.12 0.02 0.08 -0.04 2.03 1.96 3dldA1 PRO 110 HD2 -0.15 0.26 0.23 -0.04 3.68 3.98 3dldA1 PRO 110 HD3 -0.16 0.00 0.17 -0.04 3.65 3.62 3dldA1 ARG 111 H -0.12 0.51 0.29 -0.55 8.46 8.60 3dldA1 ARG 111 HA -0.18 0.14 0.61 -0.75 4.34 4.16 3dldA1 ARG 111 HB2 -0.08 0.01 -0.09 -0.04 1.90 1.70 3dldA1 ARG 111 HB3 -0.06 0.01 -0.03 -0.04 1.80 1.68 3dldA1 ARG 111 HG2 -0.09 0.02 -0.53 -0.04 1.67 1.04 3dldA1 ARG 111 HG3 -0.07 -0.04 -0.12 -0.04 1.67 1.40 3dldA1 ARG 111 HD2 -0.05 -0.06 -0.06 -0.04 3.22 3.02 3dldA1 ARG 111 HD3 -0.09 0.19 -0.02 -0.04 3.22 3.26 3dldA1 TYR 112 H -0.12 0.14 0.05 -0.55 8.29 7.80 3dldA1 TYR 112 HA -0.03 0.24 0.67 -0.75 4.56 4.69 3dldA1 TYR 112 HB2 -0.04 -0.04 -0.01 -0.04 3.06 2.93 3dldA1 TYR 112 HB3 -0.01 -0.01 -0.03 -0.04 2.98 2.88 3dldA1 TYR 112 HD2 -0.02 0.04 -0.03 -0.04 7.15 7.10 3dldA1 TYR 112 HE2 -0.02 0.01 0.01 -0.04 6.85 6.81 3dldA1 ARG 113 H 0.04 0.59 0.16 -0.55 8.46 8.70 3dldA1 ARG 113 HA -0.17 0.06 0.53 -0.75 4.34 4.00 3dldA1 ARG 113 HB2 -0.15 0.04 -0.09 -0.04 1.90 1.66 3dldA1 ARG 113 HB3 -0.14 0.03 -0.02 -0.04 1.80 1.64 3dldA1 ARG 113 HG2 -1.74 0.02 -0.15 -0.04 1.67 -0.25 3dldA1 ARG 113 HG3 -0.68 -0.21 0.09 -0.04 1.67 0.83 3dldA1 ARG 113 HD2 -0.09 0.05 -0.05 -0.04 3.22 3.10 3dldA1 ARG 113 HD3 -0.13 0.01 -0.03 -0.04 3.22 3.03 3dldA1 TYR 114 H 0.09 0.16 -0.14 -0.55 8.29 7.85 3dldA1 TYR 114 HA -0.01 0.36 1.11 -0.75 4.56 5.26 3dldA1 TYR 114 HB2 -0.02 -0.11 0.03 -0.04 3.06 2.92 3dldA1 TYR 114 HB3 -0.03 0.08 -0.04 -0.04 2.98 2.95 3dldA1 TYR 114 HD2 0.00 0.01 -0.07 -0.04 7.15 7.05 3dldA1 TYR 114 HE2 0.01 0.00 -0.06 -0.04 6.85 6.76 3dldA1 ILE 115 H 0.04 0.61 0.32 -0.55 8.25 8.67 3dldA1 ILE 115 HA -0.04 0.13 1.07 -0.75 4.18 4.59 3dldA1 ILE 115 HB -0.03 0.14 -0.03 -0.04 1.89 1.94 3dldA1 ILE 115 HG12 0.01 -0.03 -0.09 -0.04 1.49 1.33 3dldA1 ILE 115 HG13 0.10 -0.06 -0.37 -0.04 1.21 0.83 3dldA1 ILE 115 HG23 -0.01 -0.01 -0.31 -0.04 0.93 0.56 3dldA1 ILE 115 HD13 -0.01 0.02 -0.19 -0.04 0.88 0.66 3dldA1 ARG 116 H -0.06 0.70 0.34 -0.55 8.46 8.88 3dldA1 ARG 116 HA -0.12 0.27 1.03 -0.75 4.34 4.76 3dldA1 ARG 116 HB2 -0.08 -0.05 0.06 -0.04 1.90 1.78 3dldA1 ARG 116 HB3 -0.08 -0.03 0.09 -0.04 1.80 1.75 3dldA1 ARG 116 HG2 -0.12 -0.02 -0.28 -0.04 1.67 1.21 3dldA1 ARG 116 HG3 -0.19 0.22 -0.10 -0.04 1.67 1.56 3dldA1 ARG 116 HD2 -0.10 -0.01 -0.15 -0.04 3.22 2.92 3dldA1 ARG 116 HD3 -0.10 -0.05 -0.14 -0.04 3.22 2.90 3dldA1 TYR 117 H -0.34 0.45 0.21 -0.55 8.29 8.06 3dldA1 TYR 117 HA -0.10 0.39 1.01 -0.75 4.56 5.11 3dldA1 TYR 117 HB2 -0.05 0.03 -0.00 -0.04 3.06 2.99 3dldA1 TYR 117 HB3 -0.10 -0.04 -0.09 -0.04 2.98 2.71 3dldA1 TYR 117 HD2 -0.04 -0.00 -0.31 -0.04 7.15 6.76 3dldA1 TYR 117 HE2 -0.05 -0.02 -0.24 -0.04 6.85 6.49 3dldA1 ARG 118 H 0.07 0.56 0.38 -0.55 8.46 8.91 3dldA1 ARG 118 HA -0.09 0.27 0.99 -0.75 4.34 4.76 3dldA1 ARG 118 HB2 -0.05 0.01 0.11 -0.04 1.90 1.93 3dldA1 ARG 118 HB3 -0.12 0.04 0.04 -0.04 1.80 1.71 3dldA1 ARG 118 HG2 -0.11 0.02 0.03 -0.04 1.67 1.57 3dldA1 ARG 118 HG3 -0.08 -0.04 -0.24 -0.04 1.67 1.27 3dldA1 ARG 118 HD2 -0.06 0.01 -0.03 -0.04 3.22 3.10 3dldA1 ARG 118 HD3 -0.08 -0.00 -0.01 -0.04 3.22 3.08 3dldA1 GLY 119 H -0.26 0.61 0.37 -0.55 8.43 8.61 3dldA1 GLY 119 HA2 -0.21 0.13 0.34 -0.51 4.01 3.75 3dldA1 GLY 119 HA3 -0.01 0.12 0.38 -0.51 4.01 3.99 3dldA1 PHE 120 H 0.13 0.53 0.29 -0.55 8.34 8.74 3dldA1 PHE 120 HA 0.04 0.21 1.09 -0.75 4.62 5.21 3dldA1 PHE 120 HB2 0.02 -0.12 0.01 -0.04 3.15 3.03 3dldA1 PHE 120 HB3 0.02 0.08 -0.04 -0.04 3.06 3.08 3dldA1 PHE 120 HD2 0.03 0.10 -0.25 -0.04 7.28 7.11 3dldA1 PHE 120 HE2 0.02 0.00 -0.04 -0.04 7.38 7.33 3dldA1 PHE 120 HZ 0.02 -0.02 -0.03 -0.04 7.32 7.24 3dldA1 ALA 121 H 0.13 0.64 0.18 -0.55 8.40 8.81 3dldA1 ALA 121 HA 0.08 0.37 0.83 -0.75 4.34 4.87 3dldA1 ALA 121 HB3 0.09 -0.01 0.12 -0.04 1.41 1.56 3dldA1 PRO 122 HA -0.06 0.09 0.35 -0.51 4.44 4.31 3dldA1 PRO 122 HB2 -0.27 0.04 -0.07 -0.04 2.28 1.94 3dldA1 PRO 122 HB3 -0.25 0.02 -0.03 -0.04 2.02 1.72 3dldA1 PRO 122 HG2 0.06 0.07 0.05 -0.04 2.03 2.16 3dldA1 PRO 122 HG3 -0.02 0.05 -0.01 -0.04 2.03 2.02 3dldA1 PRO 122 HD2 0.09 0.07 0.19 -0.04 3.68 3.99 3dldA1 PRO 122 HD3 0.06 0.33 0.26 -0.04 3.65 4.25 3dldA1 ASP 123 H 0.10 0.13 -0.31 -0.55 8.40 7.78 3dldA1 ASP 123 HA 0.19 0.12 0.70 -0.75 4.63 4.89 3dldA1 ASP 123 HB2 0.12 0.07 0.14 -0.04 2.71 2.99 3dldA1 ASP 123 HB3 0.20 0.03 0.07 -0.04 2.70 2.95 3dldA1 GLY 124 H 0.09 0.54 -0.43 -0.55 8.43 8.07 3dldA1 GLY 124 HA2 0.04 0.01 0.23 -0.51 4.01 3.77 3dldA1 GLY 124 HA3 0.03 0.16 0.52 -0.51 4.01 4.22 3dldA1 SER 125 H 0.11 -0.06 -0.31 -0.55 8.46 7.66 3dldA1 SER 125 HA 0.14 0.17 0.47 -0.75 4.49 4.51 3dldA1 SER 125 HB2 0.07 0.12 0.09 -0.04 3.95 4.19 3dldA1 SER 125 HB3 0.07 0.01 0.04 -0.04 3.93 4.01 3dldA1 PRO 126 HA -0.22 0.23 0.80 -0.51 4.44 4.74 3dldA1 PRO 126 HB2 -0.13 0.03 0.01 -0.04 2.28 2.15 3dldA1 PRO 126 HB3 -0.02 0.04 0.12 -0.04 2.02 2.12 3dldA1 PRO 126 HG2 0.01 -0.00 0.10 -0.04 2.03 2.10 3dldA1 PRO 126 HG3 0.07 0.03 0.09 -0.04 2.03 2.18 3dldA1 PRO 126 HD2 0.07 0.03 0.24 -0.04 3.68 3.98 3dldA1 PRO 126 HD3 0.15 0.16 0.24 -0.04 3.65 4.16 3dldA1 ILE 127 H -0.26 0.77 0.33 -0.55 8.25 8.55 3dldA1 ILE 127 HA -0.04 0.12 0.77 -0.75 4.18 4.28 3dldA1 ILE 127 HB -0.00 -0.05 -0.19 -0.04 1.89 1.61 3dldA1 ILE 127 HG12 0.04 0.03 -0.06 -0.04 1.49 1.46 3dldA1 ILE 127 HG13 0.03 -0.03 -0.33 -0.04 1.21 0.84 3dldA1 ILE 127 HG23 0.09 -0.00 -0.28 -0.04 0.93 0.70 3dldA1 ILE 127 HD13 0.08 -0.02 -0.16 -0.04 0.88 0.75 3dldA1 GLU 128 H -0.10 0.25 0.08 -0.55 8.60 8.29 3dldA1 GLU 128 HA -0.21 0.32 0.40 -0.75 4.29 4.05 3dldA1 GLU 128 HB2 -0.14 0.04 0.07 -0.04 2.09 2.01 3dldA1 GLU 128 HB3 -0.13 0.05 0.22 -0.04 1.99 2.08 3dldA1 GLU 128 HG2 -0.09 -0.00 -0.03 -0.04 2.34 2.18 3dldA1 GLU 128 HG3 -0.09 -0.05 0.03 -0.04 2.34 2.18 3dldA1 ARG 129 H -0.57 0.65 0.26 -0.55 8.46 8.24 3dldA1 ARG 129 HA -0.22 0.16 0.97 -0.75 4.34 4.50 3dldA1 ARG 129 HB2 -1.00 -0.05 -0.07 -0.04 1.90 0.74 3dldA1 ARG 129 HB3 -0.29 0.12 -0.06 -0.04 1.80 1.53 3dldA1 ARG 129 HG2 -0.07 0.04 -0.03 -0.04 1.67 1.57 3dldA1 ARG 129 HG3 -0.15 -0.08 -0.43 -0.04 1.67 0.97 3dldA1 ARG 129 HD2 0.18 -0.02 -0.15 -0.04 3.22 3.18 3dldA1 ARG 129 HD3 0.18 0.02 -0.08 -0.04 3.22 3.30 3dldA1 GLU 130 H -0.15 0.14 0.20 -0.55 8.60 8.25 3dldA1 GLU 130 HA -0.16 0.32 1.37 -0.75 4.29 5.07 3dldA1 GLU 130 HB2 -0.03 0.01 0.09 -0.04 2.09 2.11 3dldA1 GLU 130 HB3 -0.08 0.02 0.15 -0.04 1.99 2.04 3dldA1 GLU 130 HG2 -0.06 -0.02 0.10 -0.04 2.34 2.32 3dldA1 GLU 130 HG3 -0.05 0.00 0.01 -0.04 2.34 2.27 3dldA1 ALA 131 H -0.06 0.73 0.35 -0.55 8.40 8.88 3dldA1 ALA 131 HA -0.14 0.17 0.79 -0.75 4.34 4.41 3dldA1 ALA 131 HB3 -0.41 -0.01 -0.15 -0.04 1.41 0.80 3dldA1 GLU 132 H -0.02 0.22 0.20 -0.55 8.60 8.46 3dldA1 GLU 132 HA -0.13 0.47 1.02 -0.75 4.29 4.90 3dldA1 GLU 132 HB2 -0.35 0.04 0.15 -0.04 2.09 1.90 3dldA1 GLU 132 HB3 0.10 -0.00 -0.19 -0.04 1.99 1.85 3dldA1 GLU 132 HG2 0.07 -0.02 -0.02 -0.04 2.34 2.34 3dldA1 GLU 132 HG3 0.02 -0.05 -0.23 -0.04 2.34 2.03 3dldA1 GLY 133 H -0.22 0.47 0.28 -0.55 8.43 8.42 3dldA1 GLY 133 HA2 -0.05 0.09 0.34 -0.51 4.01 3.88 3dldA1 GLY 133 HA3 0.02 0.01 0.36 -0.51 4.01 3.88 3dldA1 PHE 134 H 0.20 0.17 0.24 -0.55 8.34 8.40 3dldA1 PHE 134 HA -0.03 0.07 0.21 -0.75 4.62 4.12 3dldA1 PHE 134 HB2 0.01 0.02 0.17 -0.04 3.15 3.31 3dldA1 PHE 134 HB3 0.05 0.03 0.18 -0.04 3.06 3.28 3dldA1 PHE 134 HD2 0.04 0.03 -0.06 -0.04 7.28 7.25 3dldA1 PHE 134 HE2 -0.26 0.06 -0.04 -0.04 7.38 7.11 3dldA1 PHE 134 HZ -1.27 -0.01 -0.04 -0.04 7.32 5.95 3dldA1 HIS 135 H 0.25 0.15 0.04 -0.55 8.41 8.30 3dldA1 HIS 135 HA -0.08 0.05 0.41 -0.75 4.63 4.26 3dldA1 HIS 135 HB2 0.07 0.06 0.16 -0.04 3.26 3.51 3dldA1 HIS 135 HB3 0.03 -0.04 0.12 -0.04 3.20 3.26 3dldA1 HIS 135 HD2 -0.17 -0.07 -0.17 -0.04 6.97 6.51 3dldA1 HIS 135 HE1 0.21 0.02 -0.03 -0.04 7.75 7.91 3dldA1 ALA 136 H 0.01 0.24 -0.63 -0.55 8.40 7.48 3dldA1 ALA 136 HA -0.09 -0.02 0.22 -0.75 4.34 3.70 3dldA1 ALA 136 HB3 -0.06 0.03 -0.34 -0.04 1.41 1.00 3dldA1 ARG 137 H -0.13 0.70 -0.20 -0.55 8.46 8.28 3dldA1 ARG 137 HA -0.11 -0.02 0.32 -0.75 4.34 3.79 3dldA1 ARG 137 HB2 -0.11 -0.01 -0.05 -0.04 1.90 1.70 3dldA1 ARG 137 HB3 -0.26 0.10 0.09 -0.04 1.80 1.69 3dldA1 ARG 137 HG2 -0.34 -0.00 -0.31 -0.04 1.67 0.98 3dldA1 ARG 137 HG3 -0.12 -0.05 -0.11 -0.04 1.67 1.35 3dldA1 ARG 137 HD2 -0.04 -0.03 -0.08 -0.04 3.22 3.04 3dldA1 ARG 137 HD3 -0.02 0.08 -0.19 -0.04 3.22 3.05 3dldA1 VAL 138 H -0.38 0.63 -0.20 -0.55 8.24 7.74 3dldA1 VAL 138 HA -0.31 -0.00 0.31 -0.75 4.13 3.37 3dldA1 VAL 138 HB -0.38 0.14 0.11 -0.04 2.12 1.95 3dldA1 VAL 138 HG13 -0.23 -0.02 -0.20 -0.04 0.97 0.48 3dldA1 VAL 138 HG23 -0.79 0.02 -0.05 -0.04 0.95 0.09 3dldA1 VAL 139 H -0.31 0.47 -0.20 -0.55 8.24 7.65 3dldA1 VAL 139 HA -0.42 0.00 0.25 -0.75 4.13 3.21 3dldA1 VAL 139 HB -0.36 0.10 0.03 -0.04 2.12 1.85 3dldA1 VAL 139 HG13 -0.48 -0.02 -0.24 -0.04 0.97 0.20 3dldA1 VAL 139 HG23 -1.09 0.01 -0.11 -0.04 0.95 -0.27 3dldA1 GLN 140 H -0.12 0.68 -0.16 -0.55 8.47 8.32 3dldA1 GLN 140 HA 0.00 -0.01 0.40 -0.75 4.36 4.00 3dldA1 GLN 140 HB2 -0.03 0.09 0.07 -0.04 2.15 2.24 3dldA1 GLN 140 HB3 0.01 -0.04 -0.02 -0.04 2.02 1.93 3dldA1 GLN 140 HG2 -0.00 -0.06 -0.08 -0.04 2.40 2.23 3dldA1 GLN 140 HG3 -0.05 0.17 -0.04 -0.04 2.39 2.43 3dldA1 GLN 140 HE21 0.03 0.31 -0.13 -0.04 6.97 7.14 3dldA1 GLN 140 HE22 -0.03 -0.01 -0.53 -0.04 7.69 7.09 3dldA1 HIS 141 H 0.02 0.65 -0.24 -0.55 8.41 8.30 3dldA1 HIS 141 HA -0.06 0.00 0.33 -0.75 4.63 4.15 3dldA1 HIS 141 HB2 -0.09 0.03 0.07 -0.04 3.26 3.24 3dldA1 HIS 141 HB3 -0.09 0.11 0.17 -0.04 3.20 3.35 3dldA1 HIS 141 HD2 0.11 -0.02 -0.33 -0.04 6.97 6.69 3dldA1 HIS 141 HE1 0.27 -0.07 -0.07 -0.04 7.75 7.83 3dldA1 GLU 142 H 0.10 0.68 -0.03 -0.55 8.60 8.80 3dldA1 GLU 142 HA 0.31 -0.03 0.51 -0.75 4.29 4.33 3dldA1 GLU 142 HB2 0.03 0.08 0.05 -0.04 2.09 2.21 3dldA1 GLU 142 HB3 0.12 -0.07 -0.04 -0.04 1.99 1.96 3dldA1 GLU 142 HG2 0.06 0.24 0.02 -0.04 2.34 2.62 3dldA1 GLU 142 HG3 0.13 -0.02 -0.04 -0.04 2.34 2.37 3dldA1 TYR 143 H 0.12 0.65 -0.20 -0.55 8.29 8.31 3dldA1 TYR 143 HA 0.00 -0.03 0.39 -0.75 4.56 4.17 3dldA1 TYR 143 HB2 -0.05 -0.00 0.02 -0.04 3.06 2.99 3dldA1 TYR 143 HB3 -0.05 0.11 0.11 -0.04 2.98 3.12 3dldA1 TYR 143 HD2 -0.01 -0.00 -0.15 -0.04 7.15 6.94 3dldA1 TYR 143 HE2 0.01 0.12 -0.04 -0.04 6.85 6.90 3dldA1 ASP 144 H 0.04 0.60 -0.09 -0.55 8.40 8.40 3dldA1 ASP 144 HA -0.16 -0.02 0.43 -0.75 4.63 4.12 3dldA1 ASP 144 HB2 -0.28 0.21 0.08 -0.04 2.71 2.68 3dldA1 ASP 144 HB3 -0.23 0.05 -0.17 -0.04 2.70 2.32 3dldA1 HIS 145 H -0.13 0.33 -0.37 -0.55 8.41 7.69 3dldA1 HIS 145 HA -0.10 0.14 0.43 -0.75 4.63 4.34 3dldA1 HIS 145 HB2 -0.05 0.27 0.20 -0.04 3.26 3.65 3dldA1 HIS 145 HB3 -0.05 -0.11 0.03 -0.04 3.20 3.03 3dldA1 HIS 145 HD2 -0.05 0.06 0.03 -0.04 6.97 6.97 3dldA1 HIS 145 HE1 0.23 -0.09 0.04 -0.04 7.75 7.89 3dldA1 LEU 146 H -0.14 0.62 -0.23 -0.55 8.37 8.07 3dldA1 LEU 146 HA -0.06 0.02 0.52 -0.75 4.35 4.09 3dldA1 LEU 146 HB2 -0.35 0.12 0.08 -0.04 1.64 1.46 3dldA1 LEU 146 HB3 -0.10 -0.08 0.13 -0.04 1.64 1.55 3dldA1 LEU 146 HG -0.03 0.20 0.10 -0.04 1.64 1.86 3dldA1 LEU 146 HD13 0.07 -0.05 -0.09 -0.04 0.93 0.82 3dldA1 LEU 146 HD23 -0.00 0.00 0.10 -0.04 0.89 0.96 3dldA1 VAL 147 H -0.20 0.40 -0.36 -0.55 8.24 7.53 3dldA1 VAL 147 HA -0.12 0.05 0.73 -0.75 4.13 4.03 3dldA1 VAL 147 HB -0.34 0.08 0.05 -0.04 2.12 1.87 3dldA1 VAL 147 HG13 -0.07 -0.02 0.02 -0.04 0.97 0.85 3dldA1 VAL 147 HG23 -0.24 -0.02 -0.10 -0.04 0.95 0.55 3dldA1 GLY 148 H -0.07 0.23 -0.33 -0.55 8.43 7.71 3dldA1 GLY 148 HA2 -0.02 0.31 0.24 -0.51 4.01 4.02 3dldA1 GLY 148 HA3 -0.04 0.02 -0.00 -0.51 4.01 3.48 3dldA1 ARG 149 H -0.11 0.58 -0.08 -0.55 8.46 8.29 3dldA1 ARG 149 HA -0.09 0.12 0.94 -0.75 4.34 4.56 3dldA1 ARG 149 HB2 -0.08 0.06 -0.12 -0.04 1.90 1.71 3dldA1 ARG 149 HB3 -0.13 -0.09 -0.06 -0.04 1.80 1.48 3dldA1 ARG 149 HG2 -0.10 0.05 -0.16 -0.04 1.67 1.42 3dldA1 ARG 149 HG3 -0.08 -0.02 0.04 -0.04 1.67 1.57 3dldA1 ARG 149 HD2 -0.04 0.02 -0.07 -0.04 3.22 3.08 3dldA1 ARG 149 HD3 -0.05 -0.04 -0.10 -0.04 3.22 2.98 3dldA1 LEU 150 H -0.12 0.15 0.08 -0.55 8.37 7.93 3dldA1 LEU 150 HA -0.31 0.20 0.73 -0.75 4.35 4.22 3dldA1 LEU 150 HB2 -0.16 -0.03 -0.02 -0.04 1.64 1.39 3dldA1 LEU 150 HB3 -0.21 -0.08 0.04 -0.04 1.64 1.35 3dldA1 LEU 150 HG -0.06 0.10 -0.33 -0.04 1.64 1.31 3dldA1 LEU 150 HD13 -0.04 -0.01 -0.08 -0.04 0.93 0.75 3dldA1 LEU 150 HD23 -0.01 0.04 -0.08 -0.04 0.89 0.80 3dldA1 TYR 151 H -0.13 0.13 0.02 -0.55 8.29 7.75 3dldA1 TYR 151 HA -0.15 0.13 0.21 -0.75 4.56 3.99 3dldA1 TYR 151 HB2 -0.05 0.02 -0.06 -0.04 3.06 2.93 3dldA1 TYR 151 HB3 -0.02 0.03 -0.01 -0.04 2.98 2.94 3dldA1 TYR 151 HD2 0.01 -0.01 -0.37 -0.04 7.15 6.74 3dldA1 TYR 151 HE2 -0.02 -0.04 -0.24 -0.04 6.85 6.51 3dldA1 PRO 152 HA -0.37 0.05 0.34 -0.51 4.44 3.95 3dldA1 PRO 152 HB2 -0.17 0.05 -0.01 -0.04 2.28 2.11 3dldA1 PRO 152 HB3 -0.29 0.05 0.03 -0.04 2.02 1.77 3dldA1 PRO 152 HG2 -0.28 0.06 -0.03 -0.04 2.03 1.73 3dldA1 PRO 152 HG3 -0.63 0.05 -0.02 -0.04 2.03 1.39 3dldA1 PRO 152 HD2 -0.36 0.06 -0.24 -0.04 3.68 3.10 3dldA1 PRO 152 HD3 -1.17 0.03 -0.01 -0.04 3.65 2.46 3dldA1 SER 153 H -0.13 0.22 -0.37 -0.55 8.46 7.64 3dldA1 SER 153 HA -0.02 0.08 0.26 -0.75 4.49 4.06 3dldA1 SER 153 HB2 -0.04 0.00 0.11 -0.04 3.95 3.99 3dldA1 SER 153 HB3 -0.06 -0.07 0.06 -0.04 3.93 3.82 3dldA1 ARG 154 H -0.09 0.53 -0.52 -0.55 8.46 7.83 3dldA1 ARG 154 HA -0.08 0.18 0.88 -0.75 4.34 4.57 3dldA1 ARG 154 HB2 -0.05 0.03 0.03 -0.04 1.90 1.87 3dldA1 ARG 154 HB3 -0.09 -0.04 0.06 -0.04 1.80 1.69 3dldA1 ARG 154 HG2 -0.07 0.03 -0.01 -0.04 1.67 1.58 3dldA1 ARG 154 HG3 -0.07 -0.02 -0.28 -0.04 1.67 1.26 3dldA1 ARG 154 HD2 -0.06 -0.04 -0.12 -0.04 3.22 2.96 3dldA1 ARG 154 HD3 -0.08 0.04 -0.03 -0.04 3.22 3.11 3dldA1 ILE 155 H -0.21 0.47 -0.04 -0.55 8.25 7.93 3dldA1 ILE 155 HA -0.31 0.02 0.44 -0.75 4.18 3.58 3dldA1 ILE 155 HB -0.97 0.12 0.09 -0.04 1.89 1.09 3dldA1 ILE 155 HG12 -0.36 -0.04 -0.09 -0.04 1.49 0.96 3dldA1 ILE 155 HG13 -0.26 0.08 -0.03 -0.04 1.21 0.96 3dldA1 ILE 155 HG23 -0.93 -0.03 -0.37 -0.04 0.93 -0.45 3dldA1 ILE 155 HD13 -0.84 -0.02 -0.01 -0.04 0.88 -0.04 3dldA1 GLU 156 H -0.26 0.08 0.25 -0.55 8.60 8.13 3dldA1 GLU 156 HA -0.08 0.23 0.85 -0.75 4.29 4.54 3dldA1 GLU 156 HB2 -0.13 -0.07 0.14 -0.04 2.09 2.00 3dldA1 GLU 156 HB3 -0.06 -0.04 0.05 -0.04 1.99 1.90 3dldA1 GLU 156 HG2 -0.06 0.03 -0.01 -0.04 2.34 2.26 3dldA1 GLU 156 HG3 -0.12 0.20 -0.00 -0.04 2.34 2.38 3dldA1 ASN 157 H -0.24 0.14 0.12 -0.55 8.53 8.00 3dldA1 ASN 157 HA -0.03 0.19 0.94 -0.75 4.76 5.11 3dldA1 ASN 157 HB2 -0.09 0.07 0.01 -0.04 2.88 2.82 3dldA1 ASN 157 HB3 -0.22 0.02 0.19 -0.04 2.79 2.74 3dldA1 ASN 157 HD21 -0.04 0.03 -0.03 -0.04 7.03 6.94 3dldA1 ASN 157 HD22 -0.13 0.04 -0.00 -0.04 7.74 7.61 3dldA1 PHE 158 H 0.23 0.30 0.08 -0.55 8.34 8.40 3dldA1 PHE 158 HA 0.05 0.10 0.33 -0.75 4.62 4.35 3dldA1 PHE 158 HB2 0.03 0.01 0.09 -0.04 3.15 3.24 3dldA1 PHE 158 HB3 0.09 0.05 0.08 -0.04 3.06 3.24 3dldA1 PHE 158 HD2 0.09 0.01 -0.01 -0.04 7.28 7.32 3dldA1 PHE 158 HE2 -0.06 0.04 -0.04 -0.04 7.38 7.27 3dldA1 PHE 158 HZ -0.07 0.06 -0.04 -0.04 7.32 7.24 3dldA1 ASP 159 H 0.08 0.05 -0.26 -0.55 8.40 7.72 3dldA1 ASP 159 HA 0.11 0.12 0.46 -0.75 4.63 4.57 3dldA1 ASP 159 HB2 0.01 -0.03 0.00 -0.04 2.71 2.64 3dldA1 ASP 159 HB3 0.11 0.03 0.01 -0.04 2.70 2.81 3dldA1 THR 160 H -0.11 0.42 -0.30 -0.55 8.28 7.74 3dldA1 THR 160 HA -0.00 0.09 0.46 -0.75 4.39 4.18 3dldA1 THR 160 HB -0.50 -0.03 0.12 -0.04 4.32 3.88 3dldA1 THR 160 HG23 -1.02 -0.01 -0.00 -0.04 1.22 0.14 3dldA1 PHE 161 H 0.21 0.37 -0.36 -0.55 8.34 8.01 3dldA1 PHE 161 HA 0.10 0.28 1.10 -0.75 4.62 5.34 3dldA1 PHE 161 HB2 -0.05 -0.10 0.08 -0.04 3.15 3.04 3dldA1 PHE 161 HB3 0.12 0.12 0.22 -0.04 3.06 3.48 3dldA1 PHE 161 HD2 0.20 0.12 0.02 -0.04 7.28 7.58 3dldA1 PHE 161 HE2 0.13 -0.04 -0.06 -0.04 7.38 7.37 3dldA1 PHE 161 HZ -0.04 -0.03 -0.06 -0.04 7.32 7.16 3dldA1 GLY 162 H 0.01 0.65 0.40 -0.55 8.43 8.94 3dldA1 GLY 162 HA2 -0.43 0.05 0.45 -0.51 4.01 3.57 3dldA1 GLY 162 HA3 -0.08 0.03 0.32 -0.51 4.01 3.77 3dldA1 PHE 163 H 0.12 0.13 0.17 -0.55 8.34 8.20 3dldA1 PHE 163 HA -0.05 0.34 0.85 -0.75 4.62 5.00 3dldA1 PHE 163 HB2 -0.05 -0.05 0.16 -0.04 3.15 3.16 3dldA1 PHE 163 HB3 -0.05 -0.03 0.11 -0.04 3.06 3.04 3dldA1 PHE 163 HD2 -0.05 -0.01 0.04 -0.04 7.28 7.22 3dldA1 PHE 163 HE2 -0.04 0.04 -0.02 -0.04 7.38 7.32 3dldA1 PHE 163 HZ -0.04 0.01 -0.03 -0.04 7.32 7.22 3dldA1 ASP 164 H 0.06 1.08 0.45 -0.55 8.40 9.44 3dldA1 ASP 164 HA -0.13 0.05 0.17 -0.75 4.63 3.97 3dldA1 ASP 164 HB2 -0.07 0.06 -0.06 -0.04 2.71 2.61 3dldA1 ASP 164 HB3 -0.02 -0.06 0.14 -0.04 2.70 2.72 3dldA1 ASP 165 H 0.04 0.05 -0.18 -0.55 8.40 7.77 3dldA1 ASP 165 HA -0.05 0.18 0.42 -0.75 4.63 4.43 3dldA1 ASP 165 HB2 -0.03 0.03 0.13 -0.04 2.71 2.79 3dldA1 ASP 165 HB3 -0.02 -0.03 0.08 -0.04 2.70 2.68 3dldA1 VAL 166 H 0.03 0.43 -0.38 -0.55 8.24 7.77 3dldA1 VAL 166 HA -0.00 0.18 0.89 -0.75 4.13 4.44 3dldA1 VAL 166 HB 0.08 -0.04 0.01 -0.04 2.12 2.13 3dldA1 VAL 166 HG13 0.02 -0.01 0.02 -0.04 0.97 0.96 3dldA1 VAL 166 HG23 0.04 -0.02 -0.09 -0.04 0.95 0.84 3dldA1 LEU 167 H -0.02 0.43 0.05 -0.55 8.37 8.29 3dldA1 LEU 167 HA 0.04 -0.03 0.35 -0.75 4.35 3.96 3dldA1 LEU 167 HB2 -0.18 0.10 -0.02 -0.04 1.64 1.50 3dldA1 LEU 167 HB3 -0.11 -0.09 -0.03 -0.04 1.64 1.37 3dldA1 LEU 167 HG 0.01 -0.09 -0.16 -0.04 1.64 1.36 3dldA1 LEU 167 HD13 -0.04 0.01 -0.20 -0.04 0.93 0.66 3dldA1 LEU 167 HD23 0.19 -0.01 -0.16 -0.04 0.89 0.87 3dldA1 SER 168 H 0.11 -0.00 0.13 -0.55 8.46 8.15 3dldA1 SER 168 HA 0.01 0.15 0.39 -0.75 4.49 4.29 3dldA1 SER 168 HB2 0.02 -0.05 0.14 -0.04 3.95 4.02 3dldA1 SER 168 HB3 0.01 0.20 -0.10 -0.04 3.93 4.00 3dldA1 TYR 169 H 0.31 0.05 0.08 -0.55 8.29 8.18 3dldA1 TYR 169 HA 0.14 0.09 0.64 -0.75 4.56 4.68 3dldA1 TYR 169 HB2 0.25 0.04 0.06 -0.04 3.06 3.38 3dldA1 TYR 169 HB3 0.62 0.01 0.06 -0.04 2.98 3.64 3dldA1 TYR 169 HD2 0.12 -0.02 -0.18 -0.04 7.15 7.03 3dldA1 TYR 169 HE2 -0.03 -0.01 -0.07 -0.04 6.85 6.70 3dldA1 ASP 170 H -0.34 0.16 0.05 -0.55 8.40 7.72 3dldA1 ASP 170 HA 0.13 0.23 0.54 -0.75 4.63 4.78 3dldA1 ASP 170 HB2 -0.18 -0.02 0.08 -0.04 2.71 2.55 3dldA1 ASP 170 HB3 -0.04 0.01 0.05 -0.04 2.70 2.68