============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TYR 58 0.840 25.689 7.406 9.068 -99.200 -91.000 TYR 63 0.840 31.703 -1.523 -1.127 -99.200 -91.000 TYR 70 0.840 33.166 5.015 7.670 -99.200 -91.000 TRP 74 1.040 19.783 8.029 7.439 -99.200 -91.000 TRP6 74 1.020 18.650 6.439 6.091 -99.200 -91.000 TYR 78 0.840 31.836 11.795 2.714 -99.200 -91.000 PHE 103 1.000 16.983 -2.896 -1.229 -99.200 -91.000 TYR 106 0.840 14.418 -7.132 1.810 -99.200 -91.000 TYR 110 0.840 11.516 -11.028 3.419 -99.200 -91.000 PHE 111 1.000 16.522 -8.477 7.868 -99.200 -91.000 TYR 119 0.840 25.902 4.056 2.492 -99.200 -91.000 TRP 121 1.040 30.312 2.067 -6.827 -99.200 -91.000 TRP6 121 1.020 29.539 0.796 -4.984 -99.200 -91.000 HIS 125 0.900 30.427 1.911 -21.161 -99.200 -91.000 PHE 127 1.000 22.601 1.509 -11.152 -99.200 -91.000 TRP 147 1.040 20.713 -10.989 8.635 -99.200 -91.000 TRP6 147 1.020 19.854 -13.112 8.030 -99.200 -91.000 HIS 151 0.900 22.029 -8.662 0.308 -99.200 -91.000 HIS 165 0.900 25.147 -9.845 -16.313 -99.200 -91.000 TYR 166 0.840 19.552 -5.766 -12.834 -99.200 -91.000 TRP 175 1.040 28.253 -11.189 13.594 -99.200 -91.000 TRP6 175 1.020 30.453 -11.962 13.239 -99.200 -91.000 HIS 208 0.900 18.527 -0.134 -13.647 -99.200 -91.000 TYR 231 0.840 26.011 -19.456 11.767 -99.200 -91.000 PHE 232 1.000 20.915 -21.866 14.405 -99.200 -91.000 TYR 254 0.840 33.845 -49.349 13.056 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iznD1 SER 2 HA -0.00 -0.02 0.19 -0.75 4.49 3.91 1iznD1 SER 2 HB2 -0.00 0.06 0.05 -0.04 3.95 4.01 1iznD1 SER 2 HB3 -0.00 0.03 -0.03 -0.04 3.93 3.89 1iznD1 ASP 3 H 0.00 0.30 0.16 -0.55 8.40 8.32 1iznD1 ASP 3 HA 0.00 0.15 0.61 -0.75 4.63 4.64 1iznD1 ASP 3 HB2 0.00 0.05 0.12 -0.04 2.71 2.85 1iznD1 ASP 3 HB3 0.00 0.01 0.05 -0.04 2.70 2.73 1iznD1 GLN 4 H 0.00 0.17 0.05 -0.55 8.47 8.14 1iznD1 GLN 4 HA 0.00 0.13 0.47 -0.75 4.36 4.20 1iznD1 GLN 4 HB2 0.00 0.06 0.05 -0.04 2.15 2.22 1iznD1 GLN 4 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 1iznD1 GLN 4 HG2 0.00 -0.05 0.04 -0.04 2.40 2.34 1iznD1 GLN 4 HG3 -0.00 0.06 -0.37 -0.04 2.39 2.03 1iznD1 GLN 4 HE21 -0.00 0.03 -0.02 -0.04 6.97 6.93 1iznD1 GLN 4 HE22 -0.00 0.00 -0.04 -0.04 7.69 7.62 1iznD1 GLN 5 H 0.00 0.01 -0.50 -0.55 8.47 7.44 1iznD1 GLN 5 HA -0.00 0.10 0.36 -0.75 4.36 4.07 1iznD1 GLN 5 HB2 -0.00 0.10 0.08 -0.04 2.15 2.29 1iznD1 GLN 5 HB3 -0.00 0.05 -0.06 -0.04 2.02 1.97 1iznD1 GLN 5 HG2 -0.00 0.02 -0.01 -0.04 2.40 2.37 1iznD1 GLN 5 HG3 -0.00 -0.03 0.02 -0.04 2.39 2.33 1iznD1 GLN 5 HE21 -0.00 0.04 0.00 -0.04 6.97 6.97 1iznD1 GLN 5 HE22 -0.00 0.00 -0.01 -0.04 7.69 7.64 1iznD1 LEU 6 H 0.00 0.47 -0.26 -0.55 8.37 8.04 1iznD1 LEU 6 HA 0.00 0.03 0.34 -0.75 4.35 3.97 1iznD1 LEU 6 HB2 0.00 0.06 0.15 -0.04 1.64 1.81 1iznD1 LEU 6 HB3 0.01 0.09 0.15 -0.04 1.64 1.85 1iznD1 LEU 6 HG 0.01 0.00 -0.22 -0.04 1.64 1.39 1iznD1 LEU 6 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 1iznD1 LEU 6 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.84 1iznD1 ASP 7 H 0.00 0.46 -0.34 -0.55 8.40 7.98 1iznD1 ASP 7 HA 0.00 0.03 0.39 -0.75 4.63 4.30 1iznD1 ASP 7 HB2 0.00 0.06 0.19 -0.04 2.71 2.92 1iznD1 ASP 7 HB3 0.00 -0.02 0.00 -0.04 2.70 2.64 1iznD1 CYS 8 H 0.00 0.62 -0.19 -0.55 8.50 8.39 1iznD1 CYS 8 HA -0.00 -0.01 0.40 -0.75 4.58 4.21 1iznD1 CYS 8 HB2 -0.00 0.07 0.18 -0.04 2.97 3.18 1iznD1 CYS 8 HB3 -0.00 -0.04 0.01 -0.04 2.97 2.89 1iznD1 ALA 9 H 0.00 0.59 -0.24 -0.55 8.40 8.21 1iznD1 ALA 9 HA 0.00 0.01 0.42 -0.75 4.34 4.01 1iznD1 ALA 9 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 1iznD1 LEU 10 H 0.00 0.58 -0.11 -0.55 8.37 8.29 1iznD1 LEU 10 HA 0.01 0.03 0.43 -0.75 4.35 4.06 1iznD1 LEU 10 HB2 0.00 0.08 0.12 -0.04 1.64 1.81 1iznD1 LEU 10 HB3 0.01 -0.02 -0.01 -0.04 1.64 1.57 1iznD1 LEU 10 HG 0.01 0.17 0.03 -0.04 1.64 1.80 1iznD1 LEU 10 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 1iznD1 LEU 10 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 1iznD1 ASP 11 H 0.00 0.59 -0.10 -0.55 8.40 8.34 1iznD1 ASP 11 HA -0.00 0.03 0.41 -0.75 4.63 4.31 1iznD1 ASP 11 HB2 -0.00 0.00 0.08 -0.04 2.71 2.75 1iznD1 ASP 11 HB3 -0.00 0.06 0.12 -0.04 2.70 2.84 1iznD1 LEU 12 H 0.00 0.52 -0.28 -0.55 8.37 8.07 1iznD1 LEU 12 HA -0.00 0.00 0.36 -0.75 4.35 3.96 1iznD1 LEU 12 HB2 -0.00 0.04 0.12 -0.04 1.64 1.77 1iznD1 LEU 12 HB3 0.00 0.17 0.16 -0.04 1.64 1.94 1iznD1 LEU 12 HG 0.00 -0.02 -0.21 -0.04 1.64 1.36 1iznD1 LEU 12 HD13 -0.00 -0.02 0.03 -0.04 0.93 0.90 1iznD1 LEU 12 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.80 1iznD1 MET 13 H 0.00 0.45 -0.21 -0.55 8.47 8.16 1iznD1 MET 13 HA 0.01 -0.00 0.45 -0.75 4.52 4.22 1iznD1 MET 13 HB2 0.01 0.10 0.09 -0.04 2.15 2.30 1iznD1 MET 13 HB3 0.02 -0.03 0.06 -0.04 2.03 2.03 1iznD1 MET 13 HG2 0.01 0.23 0.04 -0.04 2.63 2.87 1iznD1 MET 13 HG3 0.01 -0.05 -0.04 -0.04 2.56 2.44 1iznD1 MET 13 HE3 0.02 0.01 -0.03 -0.04 2.10 2.06 1iznD1 ARG 14 H -0.00 0.35 -0.52 -0.55 8.46 7.73 1iznD1 ARG 14 HA -0.01 0.08 0.68 -0.75 4.34 4.33 1iznD1 ARG 14 HB2 -0.01 0.12 0.17 -0.04 1.90 2.13 1iznD1 ARG 14 HB3 -0.02 -0.07 0.13 -0.04 1.80 1.81 1iznD1 ARG 14 HG2 -0.02 -0.01 0.06 -0.04 1.67 1.66 1iznD1 ARG 14 HG3 -0.01 0.05 -0.01 -0.04 1.67 1.66 1iznD1 ARG 14 HD2 -0.01 -0.03 -0.00 -0.04 3.22 3.14 1iznD1 ARG 14 HD3 -0.02 -0.02 0.06 -0.04 3.22 3.20 1iznD1 ARG 15 H -0.00 0.26 -0.42 -0.55 8.46 7.74 1iznD1 ARG 15 HA -0.01 0.16 0.97 -0.75 4.34 4.70 1iznD1 ARG 15 HB2 -0.00 0.04 0.08 -0.04 1.90 1.98 1iznD1 ARG 15 HB3 -0.01 -0.09 0.02 -0.04 1.80 1.68 1iznD1 ARG 15 HG2 -0.01 -0.01 -0.07 -0.04 1.67 1.53 1iznD1 ARG 15 HG3 -0.01 0.10 -0.31 -0.04 1.67 1.41 1iznD1 ARG 15 HD2 -0.01 -0.02 -0.08 -0.04 3.22 3.07 1iznD1 ARG 15 HD3 -0.01 -0.06 -0.04 -0.04 3.22 3.07 1iznD1 LEU 16 H 0.00 0.36 0.17 -0.55 8.37 8.36 1iznD1 LEU 16 HA 0.00 0.05 0.52 -0.75 4.35 4.17 1iznD1 LEU 16 HB2 0.01 0.00 0.00 -0.04 1.64 1.61 1iznD1 LEU 16 HB3 0.01 -0.03 -0.01 -0.04 1.64 1.58 1iznD1 LEU 16 HG 0.00 0.13 0.03 -0.04 1.64 1.77 1iznD1 LEU 16 HD13 0.00 -0.03 -0.06 -0.04 0.93 0.80 1iznD1 LEU 16 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 1iznD1 PRO 17 HA 0.03 0.17 0.41 -0.51 4.44 4.54 1iznD1 PRO 17 HB2 0.03 -0.11 0.10 -0.04 2.28 2.26 1iznD1 PRO 17 HB3 0.03 0.02 0.09 -0.04 2.02 2.13 1iznD1 PRO 17 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 1iznD1 PRO 17 HG3 0.01 0.11 0.11 -0.04 2.03 2.23 1iznD1 PRO 17 HD2 0.01 0.03 0.17 -0.04 3.68 3.85 1iznD1 PRO 17 HD3 0.01 0.19 0.24 -0.04 3.65 4.05 1iznD1 PRO 18 HA 0.14 0.13 0.41 -0.51 4.44 4.61 1iznD1 PRO 18 HB2 0.30 -0.06 -0.00 -0.04 2.28 2.47 1iznD1 PRO 18 HB3 0.07 0.13 0.14 -0.04 2.02 2.33 1iznD1 PRO 18 HG2 0.19 -0.09 -0.14 -0.04 2.03 1.95 1iznD1 PRO 18 HG3 -0.02 0.18 0.06 -0.04 2.03 2.21 1iznD1 PRO 18 HD2 0.04 0.03 0.21 -0.04 3.68 3.92 1iznD1 PRO 18 HD3 0.02 0.30 0.16 -0.04 3.65 4.09 1iznD1 GLN 19 H 0.16 0.12 -0.43 -0.55 8.47 7.77 1iznD1 GLN 19 HA 0.05 0.07 0.33 -0.75 4.36 4.06 1iznD1 GLN 19 HB2 0.06 0.01 -0.05 -0.04 2.15 2.14 1iznD1 GLN 19 HB3 0.02 0.01 -0.01 -0.04 2.02 1.99 1iznD1 GLN 19 HG2 0.10 0.02 -0.04 -0.04 2.40 2.44 1iznD1 GLN 19 HG3 0.23 -0.01 -0.06 -0.04 2.39 2.51 1iznD1 GLN 19 HE21 0.08 0.08 0.01 -0.04 6.97 7.09 1iznD1 GLN 19 HE22 0.18 -0.04 -0.19 -0.04 7.69 7.60 1iznD1 GLN 20 H 0.04 0.55 -0.44 -0.55 8.47 8.08 1iznD1 GLN 20 HA -0.03 0.18 0.90 -0.75 4.36 4.64 1iznD1 GLN 20 HB2 0.01 0.15 0.03 -0.04 2.15 2.29 1iznD1 GLN 20 HB3 -0.01 -0.15 0.17 -0.04 2.02 1.99 1iznD1 GLN 20 HG2 -0.00 0.01 -0.02 -0.04 2.40 2.34 1iznD1 GLN 20 HG3 -0.02 0.01 -0.04 -0.04 2.39 2.30 1iznD1 GLN 20 HE21 0.01 -0.00 -0.15 -0.04 6.97 6.78 1iznD1 GLN 20 HE22 -0.02 0.04 -0.17 -0.04 7.69 7.50 1iznD1 ILE 21 H 0.02 0.52 -0.27 -0.55 8.25 7.97 1iznD1 ILE 21 HA 0.03 0.07 0.29 -0.75 4.18 3.82 1iznD1 ILE 21 HB 0.03 -0.04 0.13 -0.04 1.89 1.97 1iznD1 ILE 21 HG12 0.09 0.02 0.06 -0.04 1.49 1.62 1iznD1 ILE 21 HG13 0.15 0.14 0.23 -0.04 1.21 1.68 1iznD1 ILE 21 HG23 0.04 0.03 -0.15 -0.04 0.93 0.80 1iznD1 ILE 21 HD13 0.27 0.03 0.06 -0.04 0.88 1.20 1iznD1 GLU 22 H -0.05 0.15 -0.21 -0.55 8.60 7.94 1iznD1 GLU 22 HA -0.02 0.09 0.32 -0.75 4.29 3.93 1iznD1 GLU 22 HB2 -0.06 -0.01 0.06 -0.04 2.09 2.04 1iznD1 GLU 22 HB3 -0.04 0.02 -0.12 -0.04 1.99 1.81 1iznD1 GLU 22 HG2 -0.04 0.02 -0.01 -0.04 2.34 2.27 1iznD1 GLU 22 HG3 -0.07 0.03 -0.00 -0.04 2.34 2.26 1iznD1 LYS 23 H -0.03 0.12 -0.15 -0.55 8.42 7.81 1iznD1 LYS 23 HA -0.02 0.04 0.45 -0.75 4.32 4.04 1iznD1 LYS 23 HB2 -0.02 -0.02 0.10 -0.04 1.87 1.89 1iznD1 LYS 23 HB3 -0.01 0.09 0.10 -0.04 1.79 1.93 1iznD1 LYS 23 HG2 -0.01 0.02 -0.02 -0.04 1.46 1.40 1iznD1 LYS 23 HG3 -0.01 -0.02 -0.10 -0.04 1.46 1.29 1iznD1 LYS 23 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.64 1iznD1 LYS 23 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.63 1iznD1 LYS 23 HE2 -0.01 -0.02 0.11 -0.04 2.99 3.02 1iznD1 LYS 23 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 1iznD1 ASN 24 H -0.01 0.70 -0.09 -0.55 8.53 8.59 1iznD1 ASN 24 HA -0.00 -0.01 0.39 -0.75 4.76 4.38 1iznD1 ASN 24 HB2 0.01 0.13 -0.00 -0.04 2.88 2.97 1iznD1 ASN 24 HB3 0.00 -0.03 -0.07 -0.04 2.79 2.65 1iznD1 ASN 24 HD21 0.01 -0.05 -0.07 -0.04 7.03 6.88 1iznD1 ASN 24 HD22 0.01 0.08 -0.22 -0.04 7.74 7.57 1iznD1 LEU 25 H -0.00 0.74 -0.11 -0.55 8.37 8.45 1iznD1 LEU 25 HA -0.00 0.02 0.41 -0.75 4.35 4.02 1iznD1 LEU 25 HB2 0.00 0.06 0.03 -0.04 1.64 1.70 1iznD1 LEU 25 HB3 -0.01 0.08 0.07 -0.04 1.64 1.75 1iznD1 LEU 25 HG -0.01 -0.05 -0.27 -0.04 1.64 1.27 1iznD1 LEU 25 HD13 -0.00 -0.03 -0.09 -0.04 0.93 0.77 1iznD1 LEU 25 HD23 -0.01 0.01 -0.15 -0.04 0.89 0.71 1iznD1 SER 26 H -0.01 0.47 -0.25 -0.55 8.46 8.12 1iznD1 SER 26 HA -0.01 0.01 0.39 -0.75 4.49 4.13 1iznD1 SER 26 HB2 -0.01 0.12 0.15 -0.04 3.95 4.17 1iznD1 SER 26 HB3 -0.01 0.12 0.17 -0.04 3.93 4.17 1iznD1 ASP 27 H -0.01 0.53 -0.10 -0.55 8.40 8.27 1iznD1 ASP 27 HA -0.01 0.00 0.38 -0.75 4.63 4.26 1iznD1 ASP 27 HB2 -0.00 0.12 0.12 -0.04 2.71 2.91 1iznD1 ASP 27 HB3 -0.00 -0.04 -0.02 -0.04 2.70 2.60 1iznD1 LEU 28 H -0.00 0.60 -0.27 -0.55 8.37 8.15 1iznD1 LEU 28 HA -0.00 -0.01 0.37 -0.75 4.35 3.96 1iznD1 LEU 28 HB2 -0.00 0.11 0.10 -0.04 1.64 1.81 1iznD1 LEU 28 HB3 -0.00 0.14 0.11 -0.04 1.64 1.85 1iznD1 LEU 28 HG -0.00 -0.06 -0.17 -0.04 1.64 1.38 1iznD1 LEU 28 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.88 1iznD1 LEU 28 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.79 1iznD1 ILE 29 H -0.01 0.54 -0.33 -0.55 8.25 7.90 1iznD1 ILE 29 HA -0.01 -0.02 0.24 -0.75 4.18 3.64 1iznD1 ILE 29 HB -0.01 0.16 0.09 -0.04 1.89 2.10 1iznD1 ILE 29 HG12 -0.01 -0.13 -0.08 -0.04 1.49 1.23 1iznD1 ILE 29 HG13 -0.01 0.37 0.06 -0.04 1.21 1.59 1iznD1 ILE 29 HG23 -0.01 -0.05 -0.08 -0.04 0.93 0.75 1iznD1 ILE 29 HD13 -0.01 -0.03 -0.08 -0.04 0.88 0.71 1iznD1 ASP 30 H -0.01 0.45 -0.18 -0.55 8.40 8.11 1iznD1 ASP 30 HA -0.01 -0.03 0.38 -0.75 4.63 4.21 1iznD1 ASP 30 HB2 -0.01 0.18 0.18 -0.04 2.71 3.02 1iznD1 ASP 30 HB3 -0.01 -0.06 -0.01 -0.04 2.70 2.58 1iznD1 LEU 31 H -0.01 0.46 -0.33 -0.55 8.37 7.95 1iznD1 LEU 31 HA -0.00 -0.01 0.44 -0.75 4.35 4.03 1iznD1 LEU 31 HB2 -0.00 0.09 0.11 -0.04 1.64 1.80 1iznD1 LEU 31 HB3 -0.00 0.11 0.07 -0.04 1.64 1.78 1iznD1 LEU 31 HG -0.00 -0.04 -0.03 -0.04 1.64 1.52 1iznD1 LEU 31 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 1iznD1 LEU 31 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.80 1iznD1 VAL 32 H -0.01 0.43 -0.22 -0.55 8.24 7.90 1iznD1 VAL 32 HA -0.01 0.17 0.83 -0.75 4.13 4.38 1iznD1 VAL 32 HB -0.00 0.01 0.13 -0.04 2.12 2.22 1iznD1 VAL 32 HG13 -0.00 -0.07 0.04 -0.04 0.97 0.89 1iznD1 VAL 32 HG23 -0.00 0.02 -0.22 -0.04 0.95 0.70 1iznD1 PRO 33 HA -0.01 0.05 0.42 -0.51 4.44 4.39 1iznD1 PRO 33 HB2 -0.01 -0.05 0.00 -0.04 2.28 2.18 1iznD1 PRO 33 HB3 -0.01 0.09 0.12 -0.04 2.02 2.17 1iznD1 PRO 33 HG2 -0.01 -0.09 0.01 -0.04 2.03 1.90 1iznD1 PRO 33 HG3 -0.01 0.06 0.04 -0.04 2.03 2.08 1iznD1 PRO 33 HD2 -0.01 0.15 -0.12 -0.04 3.68 3.66 1iznD1 PRO 33 HD3 -0.01 0.45 -0.18 -0.04 3.65 3.86 1iznD1 SER 34 H -0.01 0.15 -0.44 -0.55 8.46 7.61 1iznD1 SER 34 HA -0.01 0.11 0.57 -0.75 4.49 4.40 1iznD1 SER 34 HB2 -0.01 -0.01 0.11 -0.04 3.95 4.00 1iznD1 SER 34 HB3 -0.01 0.02 0.06 -0.04 3.93 3.96 1iznD1 LEU 35 H -0.01 0.76 -0.05 -0.55 8.37 8.52 1iznD1 LEU 35 HA -0.01 0.11 0.77 -0.75 4.35 4.47 1iznD1 LEU 35 HB2 -0.00 0.25 0.06 -0.04 1.64 1.89 1iznD1 LEU 35 HB3 -0.00 -0.08 0.07 -0.04 1.64 1.59 1iznD1 LEU 35 HG -0.00 -0.02 -0.05 -0.04 1.64 1.52 1iznD1 LEU 35 HD13 -0.00 -0.01 -0.12 -0.04 0.93 0.76 1iznD1 LEU 35 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.84 1iznD1 CYS 36 H -0.01 0.35 -0.36 -0.55 8.50 7.93 1iznD1 CYS 36 HA -0.01 0.06 0.29 -0.75 4.58 4.16 1iznD1 CYS 36 HB2 -0.02 0.12 0.13 -0.04 2.97 3.17 1iznD1 CYS 36 HB3 -0.02 -0.02 0.10 -0.04 2.97 2.98 1iznD1 GLU 37 H -0.02 0.17 -0.19 -0.55 8.60 8.02 1iznD1 GLU 37 HA -0.03 0.09 0.42 -0.75 4.29 4.02 1iznD1 GLU 37 HB2 -0.02 0.01 0.04 -0.04 2.09 2.08 1iznD1 GLU 37 HB3 -0.03 0.03 -0.02 -0.04 1.99 1.93 1iznD1 GLU 37 HG2 -0.03 -0.02 0.03 -0.04 2.34 2.28 1iznD1 GLU 37 HG3 -0.03 0.02 0.01 -0.04 2.34 2.30 1iznD1 ASP 38 H -0.01 0.13 -0.22 -0.55 8.40 7.75 1iznD1 ASP 38 HA 0.01 0.06 0.39 -0.75 4.63 4.33 1iznD1 ASP 38 HB2 -0.00 0.08 0.12 -0.04 2.71 2.87 1iznD1 ASP 38 HB3 0.01 -0.00 -0.01 -0.04 2.70 2.65 1iznD1 LEU 39 H -0.01 0.61 -0.21 -0.55 8.37 8.22 1iznD1 LEU 39 HA 0.00 0.04 0.53 -0.75 4.35 4.17 1iznD1 LEU 39 HB2 -0.01 0.09 0.01 -0.04 1.64 1.69 1iznD1 LEU 39 HB3 -0.00 -0.00 -0.06 -0.04 1.64 1.53 1iznD1 LEU 39 HG -0.00 0.08 -0.07 -0.04 1.64 1.60 1iznD1 LEU 39 HD13 -0.00 -0.01 -0.20 -0.04 0.93 0.68 1iznD1 LEU 39 HD23 0.00 -0.01 -0.11 -0.04 0.89 0.73 1iznD1 LEU 40 H -0.02 0.60 -0.00 -0.55 8.37 8.40 1iznD1 LEU 40 HA -0.03 0.07 0.39 -0.75 4.35 4.03 1iznD1 LEU 40 HB2 -0.04 0.06 0.10 -0.04 1.64 1.73 1iznD1 LEU 40 HB3 -0.05 -0.06 0.02 -0.04 1.64 1.51 1iznD1 LEU 40 HG -0.02 0.14 0.06 -0.04 1.64 1.78 1iznD1 LEU 40 HD13 -0.04 -0.03 -0.08 -0.04 0.93 0.75 1iznD1 LEU 40 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 1iznD1 SER 41 H -0.01 0.19 -0.66 -0.55 8.46 7.44 1iznD1 SER 41 HA -0.03 0.02 0.57 -0.75 4.49 4.30 1iznD1 SER 41 HB2 0.03 -0.01 0.01 -0.04 3.95 3.94 1iznD1 SER 41 HB3 0.03 0.09 0.07 -0.04 3.93 4.08 1iznD1 SER 42 H 0.02 0.23 -0.12 -0.55 8.46 8.05 1iznD1 SER 42 HA 0.06 0.13 0.77 -0.75 4.49 4.70 1iznD1 SER 42 HB2 0.02 0.01 0.10 -0.04 3.95 4.04 1iznD1 SER 42 HB3 0.03 -0.07 0.02 -0.04 3.93 3.86 1iznD1 VAL 43 H 0.00 0.70 -0.02 -0.55 8.24 8.37 1iznD1 VAL 43 HA 0.01 0.09 0.79 -0.75 4.13 4.27 1iznD1 VAL 43 HB 0.00 0.05 0.05 -0.04 2.12 2.18 1iznD1 VAL 43 HG13 0.02 0.00 -0.20 -0.04 0.97 0.74 1iznD1 VAL 43 HG23 0.01 -0.03 -0.07 -0.04 0.95 0.82 1iznD1 ASP 44 H 0.02 0.15 0.07 -0.55 8.40 8.09 1iznD1 ASP 44 HA 0.00 0.03 0.40 -0.75 4.63 4.31 1iznD1 ASP 44 HB2 0.02 -0.02 0.03 -0.04 2.71 2.70 1iznD1 ASP 44 HB3 0.03 0.01 -0.11 -0.04 2.70 2.58 1iznD1 GLN 45 H 0.01 0.15 0.13 -0.55 8.47 8.22 1iznD1 GLN 45 HA 0.07 0.18 0.83 -0.75 4.36 4.68 1iznD1 GLN 45 HB2 -0.01 -0.01 -0.03 -0.04 2.15 2.06 1iznD1 GLN 45 HB3 -0.01 -0.02 0.00 -0.04 2.02 1.94 1iznD1 GLN 45 HG2 0.01 0.01 -0.29 -0.04 2.40 2.09 1iznD1 GLN 45 HG3 -0.01 0.19 -0.15 -0.04 2.39 2.37 1iznD1 GLN 45 HE21 -0.01 -0.06 -0.07 -0.04 6.97 6.80 1iznD1 GLN 45 HE22 -0.02 0.11 -0.02 -0.04 7.69 7.71 1iznD1 PRO 46 HA 0.21 0.00 0.39 -0.51 4.44 4.53 1iznD1 PRO 46 HB2 -0.24 0.06 -0.08 -0.04 2.28 1.97 1iznD1 PRO 46 HB3 -0.52 0.02 0.05 -0.04 2.02 1.53 1iznD1 PRO 46 HG2 -0.16 -0.01 0.03 -0.04 2.03 1.85 1iznD1 PRO 46 HG3 -0.38 0.05 0.04 -0.04 2.03 1.70 1iznD1 PRO 46 HD2 -0.01 0.03 0.17 -0.04 3.68 3.83 1iznD1 PRO 46 HD3 0.11 0.18 0.09 -0.04 3.65 3.99 1iznD1 LEU 47 H 0.09 0.04 0.14 -0.55 8.37 8.10 1iznD1 LEU 47 HA -0.02 0.15 0.55 -0.75 4.35 4.29 1iznD1 LEU 47 HB2 0.06 -0.06 0.09 -0.04 1.64 1.69 1iznD1 LEU 47 HB3 0.02 0.00 -0.03 -0.04 1.64 1.60 1iznD1 LEU 47 HG 0.09 -0.04 0.06 -0.04 1.64 1.71 1iznD1 LEU 47 HD13 0.08 0.03 -0.03 -0.04 0.93 0.97 1iznD1 LEU 47 HD23 0.03 0.05 -0.03 -0.04 0.89 0.89 1iznD1 LYS 48 H -0.09 0.21 0.22 -0.55 8.42 8.21 1iznD1 LYS 48 HA -0.09 0.13 0.75 -0.75 4.32 4.36 1iznD1 LYS 48 HB2 -0.19 -0.05 0.07 -0.04 1.87 1.66 1iznD1 LYS 48 HB3 -0.15 0.06 -0.02 -0.04 1.79 1.64 1iznD1 LYS 48 HG2 -0.09 0.12 -0.11 -0.04 1.46 1.34 1iznD1 LYS 48 HG3 -0.11 -0.01 -0.05 -0.04 1.46 1.26 1iznD1 LYS 48 HD2 -0.09 -0.00 -0.01 -0.04 1.69 1.54 1iznD1 LYS 48 HD3 -0.09 0.03 -0.05 -0.04 1.68 1.52 1iznD1 LYS 48 HE2 -0.07 -0.02 -0.06 -0.04 2.99 2.80 1iznD1 LYS 48 HE3 -0.08 -0.02 -0.05 -0.04 2.99 2.79 1iznD1 ILE 49 H -0.09 0.17 0.16 -0.55 8.25 7.94 1iznD1 ILE 49 HA -0.13 0.24 0.88 -0.75 4.18 4.42 1iznD1 ILE 49 HB -0.05 -0.02 0.08 -0.04 1.89 1.86 1iznD1 ILE 49 HG12 -0.01 0.02 -0.14 -0.04 1.49 1.33 1iznD1 ILE 49 HG13 -0.02 0.01 -0.22 -0.04 1.21 0.93 1iznD1 ILE 49 HG23 -0.04 -0.02 -0.18 -0.04 0.93 0.64 1iznD1 ILE 49 HD13 0.01 -0.00 -0.07 -0.04 0.88 0.78 1iznD1 ALA 50 H -0.38 0.62 0.37 -0.55 8.40 8.46 1iznD1 ALA 50 HA -0.20 0.15 0.78 -0.75 4.34 4.31 1iznD1 ALA 50 HB3 -0.78 0.01 -0.10 -0.04 1.41 0.51 1iznD1 ARG 51 H -0.03 0.20 0.10 -0.55 8.46 8.17 1iznD1 ARG 51 HA 0.12 0.19 0.88 -0.75 4.34 4.78 1iznD1 ARG 51 HB2 0.03 0.03 -0.09 -0.04 1.90 1.82 1iznD1 ARG 51 HB3 0.05 -0.01 0.07 -0.04 1.80 1.87 1iznD1 ARG 51 HG2 0.05 0.02 -0.16 -0.04 1.67 1.53 1iznD1 ARG 51 HG3 0.10 -0.04 -0.59 -0.04 1.67 1.10 1iznD1 ARG 51 HD2 0.10 0.00 -0.33 -0.04 3.22 2.96 1iznD1 ARG 51 HD3 0.05 0.01 -0.18 -0.04 3.22 3.05 1iznD1 ASP 52 H 0.37 0.79 0.22 -0.55 8.40 9.22 1iznD1 ASP 52 HA 0.28 0.11 0.69 -0.75 4.63 4.96 1iznD1 ASP 52 HB2 0.40 0.07 0.13 -0.04 2.71 3.27 1iznD1 ASP 52 HB3 0.37 -0.02 0.30 -0.04 2.70 3.31 1iznD1 LYS 53 H 0.13 0.30 0.13 -0.55 8.42 8.42 1iznD1 LYS 53 HA 0.07 0.12 0.42 -0.75 4.32 4.18 1iznD1 LYS 53 HB2 0.07 -0.01 0.10 -0.04 1.87 1.99 1iznD1 LYS 53 HB3 0.05 0.06 0.01 -0.04 1.79 1.86 1iznD1 LYS 53 HG2 0.05 0.02 -0.01 -0.04 1.46 1.48 1iznD1 LYS 53 HG3 0.08 0.03 -0.07 -0.04 1.46 1.46 1iznD1 LYS 53 HD2 0.05 0.00 0.01 -0.04 1.69 1.71 1iznD1 LYS 53 HD3 0.05 0.01 0.01 -0.04 1.68 1.70 1iznD1 LYS 53 HE2 0.08 0.09 0.07 -0.04 2.99 3.19 1iznD1 LYS 53 HE3 0.08 -0.05 0.07 -0.04 2.99 3.04 1iznD1 VAL 54 H 0.08 0.03 -0.12 -0.55 8.24 7.68 1iznD1 VAL 54 HA 0.05 0.12 0.37 -0.75 4.13 3.92 1iznD1 VAL 54 HB 0.07 -0.12 0.06 -0.04 2.12 2.09 1iznD1 VAL 54 HG13 0.04 0.03 -0.12 -0.04 0.97 0.89 1iznD1 VAL 54 HG23 0.05 0.01 0.04 -0.04 0.95 1.00 1iznD1 VAL 55 H 0.09 -0.04 -0.21 -0.55 8.24 7.53 1iznD1 VAL 55 HA 0.02 0.26 0.81 -0.75 4.13 4.47 1iznD1 VAL 55 HB -0.03 0.06 0.03 -0.04 2.12 2.14 1iznD1 VAL 55 HG13 0.08 -0.01 -0.15 -0.04 0.97 0.86 1iznD1 VAL 55 HG23 0.12 -0.05 -0.10 -0.04 0.95 0.88 1iznD1 GLY 56 H 0.07 0.17 -0.22 -0.55 8.43 7.91 1iznD1 GLY 56 HA2 0.05 -0.01 0.30 -0.51 4.01 3.84 1iznD1 GLY 56 HA3 0.01 0.07 0.43 -0.51 4.01 4.01 1iznD1 LYS 57 H 0.11 0.22 0.13 -0.55 8.42 8.33 1iznD1 LYS 57 HA -0.02 0.19 0.86 -0.75 4.32 4.60 1iznD1 LYS 57 HB2 -0.46 -0.12 -0.03 -0.04 1.87 1.22 1iznD1 LYS 57 HB3 -0.43 0.07 0.08 -0.04 1.79 1.48 1iznD1 LYS 57 HG2 -0.18 0.26 -0.40 -0.04 1.46 1.10 1iznD1 LYS 57 HG3 -0.22 -0.07 -0.42 -0.04 1.46 0.71 1iznD1 LYS 57 HD2 -0.34 0.02 -0.05 -0.04 1.69 1.28 1iznD1 LYS 57 HD3 -0.93 -0.06 -0.04 -0.04 1.68 0.61 1iznD1 LYS 57 HE2 -0.40 -0.03 0.01 -0.04 2.99 2.54 1iznD1 LYS 57 HE3 -0.46 0.00 0.05 -0.04 2.99 2.55 1iznD1 ASP 58 H 0.10 0.16 0.18 -0.55 8.40 8.29 1iznD1 ASP 58 HA 0.21 0.20 0.79 -0.75 4.63 5.08 1iznD1 ASP 58 HB2 0.12 -0.01 0.10 -0.04 2.71 2.88 1iznD1 ASP 58 HB3 0.08 0.03 0.06 -0.04 2.70 2.84 1iznD1 TYR 59 H 0.01 0.57 0.42 -0.55 8.29 8.74 1iznD1 TYR 59 HA 0.24 0.19 0.66 -0.75 4.56 4.89 1iznD1 TYR 59 HB2 -0.15 0.03 0.17 -0.04 3.06 3.07 1iznD1 TYR 59 HB3 -0.08 -0.01 -0.02 -0.04 2.98 2.83 1iznD1 TYR 59 HD2 0.12 0.12 -0.18 -0.04 7.15 7.16 1iznD1 TYR 59 HE2 0.03 0.02 -0.49 -0.04 6.85 6.37 1iznD1 LEU 60 H 0.18 0.14 0.06 -0.55 8.37 8.21 1iznD1 LEU 60 HA -0.06 0.30 0.96 -0.75 4.35 4.80 1iznD1 LEU 60 HB2 0.12 -0.05 -0.07 -0.04 1.64 1.60 1iznD1 LEU 60 HB3 0.05 0.08 -0.08 -0.04 1.64 1.65 1iznD1 LEU 60 HG 0.09 -0.11 -0.38 -0.04 1.64 1.20 1iznD1 LEU 60 HD13 0.07 0.02 -0.35 -0.04 0.93 0.63 1iznD1 LEU 60 HD23 0.02 0.02 -0.25 -0.04 0.89 0.65 1iznD1 LEU 61 H -0.13 0.56 0.25 -0.55 8.37 8.50 1iznD1 LEU 61 HA -0.15 0.15 0.81 -0.75 4.35 4.40 1iznD1 LEU 61 HB2 -0.38 -0.05 0.04 -0.04 1.64 1.20 1iznD1 LEU 61 HB3 -1.07 0.03 -0.07 -0.04 1.64 0.50 1iznD1 LEU 61 HG -0.39 0.06 -0.26 -0.04 1.64 1.01 1iznD1 LEU 61 HD13 -0.61 -0.00 -0.17 -0.04 0.93 0.10 1iznD1 LEU 61 HD23 -0.46 0.01 -0.29 -0.04 0.89 0.10 1iznD1 CYS 62 H -0.01 0.29 0.16 -0.55 8.50 8.39 1iznD1 CYS 62 HA -0.07 0.21 0.48 -0.75 4.58 4.44 1iznD1 CYS 62 HB2 -0.18 0.02 0.13 -0.04 2.97 2.89 1iznD1 CYS 62 HB3 0.00 0.15 -0.22 -0.04 2.97 2.86 1iznD1 ASP 63 H -0.32 0.28 0.12 -0.55 8.40 7.93 1iznD1 ASP 63 HA -0.10 0.09 0.37 -0.75 4.63 4.24 1iznD1 ASP 63 HB2 -0.24 0.29 0.11 -0.04 2.71 2.82 1iznD1 ASP 63 HB3 -0.58 -0.02 -0.01 -0.04 2.70 2.05 1iznD1 TYR 64 H -0.47 0.03 -0.33 -0.55 8.29 6.98 1iznD1 TYR 64 HA -0.34 0.20 0.52 -0.75 4.56 4.20 1iznD1 TYR 64 HB2 0.08 -0.02 -0.07 -0.04 3.06 3.02 1iznD1 TYR 64 HB3 -0.36 0.02 -0.00 -0.04 2.98 2.60 1iznD1 TYR 64 HD2 -0.06 0.03 -0.16 -0.04 7.15 6.91 1iznD1 TYR 64 HE2 0.03 0.03 -0.06 -0.04 6.85 6.80 1iznD1 ASN 65 H -0.16 0.26 -0.31 -0.55 8.53 7.78 1iznD1 ASN 65 HA -0.24 0.24 0.83 -0.75 4.76 4.83 1iznD1 ASN 65 HB2 -0.77 0.05 0.20 -0.04 2.88 2.32 1iznD1 ASN 65 HB3 -2.01 -0.05 -0.05 -0.04 2.79 0.65 1iznD1 ASN 65 HD21 0.07 -0.04 -0.06 -0.04 7.03 6.96 1iznD1 ASN 65 HD22 -0.24 0.48 0.08 -0.04 7.74 8.02 1iznD1 ARG 66 H -0.10 0.24 -0.30 -0.55 8.46 7.75 1iznD1 ARG 66 HA -0.27 0.25 0.95 -0.75 4.34 4.52 1iznD1 ARG 66 HB2 -0.29 0.01 -0.02 -0.04 1.90 1.56 1iznD1 ARG 66 HB3 -0.17 0.09 0.10 -0.04 1.80 1.78 1iznD1 ARG 66 HG2 -0.29 -0.10 -0.37 -0.04 1.67 0.87 1iznD1 ARG 66 HG3 -0.82 0.07 -0.18 -0.04 1.67 0.70 1iznD1 ARG 66 HD2 -0.23 0.08 -0.07 -0.04 3.22 2.97 1iznD1 ARG 66 HD3 -0.17 -0.07 -0.13 -0.04 3.22 2.81 1iznD1 ASP 67 H -0.15 0.80 0.11 -0.55 8.40 8.61 1iznD1 ASP 67 HA -0.12 0.12 0.75 -0.75 4.63 4.62 1iznD1 ASP 67 HB2 -0.07 0.09 -0.16 -0.04 2.71 2.53 1iznD1 ASP 67 HB3 -0.52 -0.04 0.06 -0.04 2.70 2.15 1iznD1 GLY 68 H -0.13 0.16 0.04 -0.55 8.43 7.96 1iznD1 GLY 68 HA2 -0.11 0.04 0.33 -0.51 4.01 3.77 1iznD1 GLY 68 HA3 -0.13 -0.00 0.48 -0.51 4.01 3.85 1iznD1 ASP 69 H -0.11 0.10 0.19 -0.55 8.40 8.04 1iznD1 ASP 69 HA -0.12 0.18 0.64 -0.75 4.63 4.58 1iznD1 ASP 69 HB2 -0.05 -0.05 0.04 -0.04 2.71 2.62 1iznD1 ASP 69 HB3 -0.05 0.00 0.07 -0.04 2.70 2.69 1iznD1 SER 70 H -0.18 0.45 -0.24 -0.55 8.46 7.94 1iznD1 SER 70 HA 0.04 0.29 0.95 -0.75 4.49 5.03 1iznD1 SER 70 HB2 -0.09 -0.03 -0.06 -0.04 3.95 3.73 1iznD1 SER 70 HB3 0.20 -0.05 -0.23 -0.04 3.93 3.82 1iznD1 TYR 71 H 0.30 0.64 0.26 -0.55 8.29 8.94 1iznD1 TYR 71 HA 0.08 0.31 1.05 -0.75 4.56 5.25 1iznD1 TYR 71 HB2 0.13 -0.01 0.01 -0.04 3.06 3.16 1iznD1 TYR 71 HB3 0.05 0.03 -0.08 -0.04 2.98 2.95 1iznD1 TYR 71 HD2 -0.03 0.03 -0.15 -0.04 7.15 6.96 1iznD1 TYR 71 HE2 -0.05 0.04 -0.20 -0.04 6.85 6.60 1iznD1 ARG 72 H -0.20 0.74 0.26 -0.55 8.46 8.71 1iznD1 ARG 72 HA -0.60 0.12 0.55 -0.75 4.34 3.66 1iznD1 ARG 72 HB2 -1.43 0.01 -0.10 -0.04 1.90 0.34 1iznD1 ARG 72 HB3 -0.42 -0.01 0.07 -0.04 1.80 1.40 1iznD1 ARG 72 HG2 -0.27 0.05 -0.32 -0.04 1.67 1.10 1iznD1 ARG 72 HG3 -0.50 -0.08 -0.41 -0.04 1.67 0.64 1iznD1 ARG 72 HD2 -0.12 -0.00 -0.07 -0.04 3.22 2.99 1iznD1 ARG 72 HD3 -0.30 0.12 -0.09 -0.04 3.22 2.90 1iznD1 SER 73 H -0.37 0.54 0.21 -0.55 8.46 8.29 1iznD1 SER 73 HA -1.23 0.19 0.57 -0.75 4.49 3.27 1iznD1 SER 73 HB2 -0.75 0.12 0.10 -0.04 3.95 3.39 1iznD1 SER 73 HB3 -0.30 -0.13 0.21 -0.04 3.93 3.66 1iznD1 PRO 74 HA -0.25 0.16 0.53 -0.51 4.44 4.37 1iznD1 PRO 74 HB2 -0.87 0.03 0.16 -0.04 2.28 1.56 1iznD1 PRO 74 HB3 -0.74 0.10 0.16 -0.04 2.02 1.50 1iznD1 PRO 74 HG2 -3.17 0.05 0.09 -0.04 2.03 -1.03 1iznD1 PRO 74 HG3 -1.08 0.02 0.21 -0.04 2.03 1.13 1iznD1 PRO 74 HD2 -1.11 0.02 0.24 -0.04 3.68 2.79 1iznD1 PRO 74 HD3 -0.30 0.27 0.25 -0.04 3.65 3.83 1iznD1 TRP 75 H -0.64 -0.01 -0.21 -0.55 7.97 6.56 1iznD1 TRP 75 HA -0.02 0.22 0.64 -0.75 4.62 4.70 1iznD1 TRP 75 HB2 -0.04 -0.15 0.09 -0.04 3.23 3.09 1iznD1 TRP 75 HB3 -0.01 0.07 0.01 -0.04 3.23 3.26 1iznD1 TRP 75 HD1 0.05 -0.05 -0.03 -0.04 7.22 7.15 1iznD1 TRP 75 HE1 0.17 0.44 -0.34 -0.04 10.20 10.43 1iznD1 TRP 75 HE3 -0.00 0.06 -0.11 -0.04 7.59 7.49 1iznD1 TRP 75 HZ2 0.07 0.16 0.22 -0.04 7.44 7.85 1iznD1 TRP 75 HZ3 0.01 -0.03 -0.06 -0.04 7.13 7.02 1iznD1 TRP 75 HH2 0.03 0.03 0.04 -0.04 7.19 7.24 1iznD1 SER 76 H 0.05 -0.02 0.01 -0.55 8.46 7.95 1iznD1 SER 76 HA 0.07 0.25 0.67 -0.75 4.49 4.73 1iznD1 SER 76 HB2 0.04 0.08 0.09 -0.04 3.95 4.11 1iznD1 SER 76 HB3 0.08 -0.07 0.03 -0.04 3.93 3.94 1iznD1 ASN 77 H -0.09 0.14 -0.34 -0.55 8.53 7.70 1iznD1 ASN 77 HA -0.11 0.21 0.27 -0.75 4.76 4.38 1iznD1 ASN 77 HB2 -0.01 0.01 -0.26 -0.04 2.88 2.58 1iznD1 ASN 77 HB3 -0.00 0.13 0.04 -0.04 2.79 2.92 1iznD1 ASN 77 HD21 0.02 -0.02 0.03 -0.04 7.03 7.02 1iznD1 ASN 77 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72 1iznD1 LYS 78 H -0.11 -0.06 -0.20 -0.55 8.42 7.49 1iznD1 LYS 78 HA 0.00 0.22 0.88 -0.75 4.32 4.67 1iznD1 LYS 78 HB2 -0.00 -0.15 -0.04 -0.04 1.87 1.64 1iznD1 LYS 78 HB3 0.04 0.06 0.02 -0.04 1.79 1.86 1iznD1 LYS 78 HG2 0.01 0.30 -0.33 -0.04 1.46 1.40 1iznD1 LYS 78 HG3 0.03 -0.07 -0.05 -0.04 1.46 1.33 1iznD1 LYS 78 HD2 0.04 -0.04 0.04 -0.04 1.69 1.69 1iznD1 LYS 78 HD3 0.03 0.17 -0.01 -0.04 1.68 1.83 1iznD1 LYS 78 HE2 0.02 0.09 -0.02 -0.04 2.99 3.04 1iznD1 LYS 78 HE3 0.03 -0.07 -0.00 -0.04 2.99 2.91 1iznD1 TYR 79 H 0.20 0.13 0.12 -0.55 8.29 8.19 1iznD1 TYR 79 HA 0.01 0.31 0.67 -0.75 4.56 4.80 1iznD1 TYR 79 HB2 -0.01 -0.11 0.10 -0.04 3.06 3.00 1iznD1 TYR 79 HB3 -0.00 0.16 -0.14 -0.04 2.98 2.96 1iznD1 TYR 79 HD2 -0.03 -0.02 -0.35 -0.04 7.15 6.71 1iznD1 TYR 79 HE2 -0.07 0.13 -0.34 -0.04 6.85 6.54 1iznD1 ASP 80 H 0.22 0.56 0.26 -0.55 8.40 8.90 1iznD1 ASP 80 HA 0.12 -0.05 0.44 -0.75 4.63 4.39 1iznD1 ASP 80 HB2 0.14 -0.02 -0.18 -0.04 2.71 2.62 1iznD1 ASP 80 HB3 0.22 0.00 0.10 -0.04 2.70 2.98 1iznD1 PRO 81 HA 0.08 0.07 0.35 -0.51 4.44 4.43 1iznD1 PRO 81 HB2 0.03 0.03 -0.07 -0.04 2.28 2.24 1iznD1 PRO 81 HB3 0.04 0.03 0.10 -0.04 2.02 2.14 1iznD1 PRO 81 HG2 0.04 0.05 0.09 -0.04 2.03 2.17 1iznD1 PRO 81 HG3 0.06 -0.01 0.08 -0.04 2.03 2.13 1iznD1 PRO 81 HD2 0.07 0.17 0.32 -0.04 3.68 4.20 1iznD1 PRO 81 HD3 0.13 0.15 0.33 -0.04 3.65 4.22 1iznD1 PRO 82 HA 0.07 0.14 0.41 -0.51 4.44 4.55 1iznD1 PRO 82 HB2 0.02 -0.02 0.07 -0.04 2.28 2.32 1iznD1 PRO 82 HB3 0.03 0.04 0.05 -0.04 2.02 2.10 1iznD1 PRO 82 HG2 0.03 0.03 0.09 -0.04 2.03 2.14 1iznD1 PRO 82 HG3 0.05 0.07 0.11 -0.04 2.03 2.22 1iznD1 PRO 82 HD2 0.04 0.10 0.18 -0.04 3.68 3.96 1iznD1 PRO 82 HD3 0.06 0.07 0.22 -0.04 3.65 3.96 1iznD1 LEU 83 H 0.05 0.26 0.21 -0.55 8.37 8.35 1iznD1 LEU 83 HA -0.06 0.15 0.80 -0.75 4.35 4.49 1iznD1 LEU 83 HB2 -0.18 -0.00 0.05 -0.04 1.64 1.47 1iznD1 LEU 83 HB3 -0.22 -0.16 -0.06 -0.04 1.64 1.16 1iznD1 LEU 83 HG -0.12 0.18 -0.25 -0.04 1.64 1.41 1iznD1 LEU 83 HD13 -0.65 0.03 -0.07 -0.04 0.93 0.20 1iznD1 LEU 83 HD23 -0.13 0.00 -0.01 -0.04 0.89 0.72 1iznD1 GLU 84 H -0.05 0.13 0.11 -0.55 8.60 8.25 1iznD1 GLU 84 HA -0.00 0.20 0.70 -0.75 4.29 4.43 1iznD1 GLU 84 HB2 -0.01 0.04 0.02 -0.04 2.09 2.10 1iznD1 GLU 84 HB3 -0.01 0.03 0.04 -0.04 1.99 2.01 1iznD1 GLU 84 HG2 -0.04 -0.07 0.13 -0.04 2.34 2.32 1iznD1 GLU 84 HG3 -0.03 0.02 0.01 -0.04 2.34 2.30 1iznD1 ASP 85 H -0.07 0.01 -0.05 -0.55 8.40 7.74 1iznD1 ASP 85 HA -0.02 0.29 0.86 -0.75 4.63 5.01 1iznD1 ASP 85 HB2 -0.05 -0.07 0.04 -0.04 2.71 2.59 1iznD1 ASP 85 HB3 -0.04 0.02 0.17 -0.04 2.70 2.82 1iznD1 GLY 86 H -0.12 0.10 -0.30 -0.55 8.43 7.57 1iznD1 GLY 86 HA2 -0.34 -0.03 0.27 -0.51 4.01 3.40 1iznD1 GLY 86 HA3 -0.61 0.05 0.17 -0.51 4.01 3.11 1iznD1 ALA 87 H -0.13 0.05 0.08 -0.55 8.40 7.85 1iznD1 ALA 87 HA 0.03 0.04 0.45 -0.75 4.34 4.10 1iznD1 ALA 87 HB3 0.03 0.01 0.05 -0.04 1.41 1.45 1iznD1 MET 88 H 0.06 0.15 0.21 -0.55 8.47 8.35 1iznD1 MET 88 HA 0.09 0.22 0.89 -0.75 4.52 4.97 1iznD1 MET 88 HB2 0.06 -0.08 0.02 -0.04 2.15 2.10 1iznD1 MET 88 HB3 0.05 0.05 0.07 -0.04 2.03 2.17 1iznD1 MET 88 HG2 0.14 0.17 -0.53 -0.04 2.63 2.37 1iznD1 MET 88 HG3 0.07 -0.06 -0.07 -0.04 2.56 2.46 1iznD1 MET 88 HE3 0.04 0.02 0.05 -0.04 2.10 2.17 1iznD1 PRO 89 HA 0.08 0.03 0.61 -0.51 4.44 4.65 1iznD1 PRO 89 HB2 0.05 -0.14 0.00 -0.04 2.28 2.15 1iznD1 PRO 89 HB3 0.11 0.18 0.09 -0.04 2.02 2.36 1iznD1 PRO 89 HG2 0.04 0.00 0.01 -0.04 2.03 2.04 1iznD1 PRO 89 HG3 0.06 0.05 0.06 -0.04 2.03 2.16 1iznD1 PRO 89 HD2 0.04 0.13 0.21 -0.04 3.68 4.02 1iznD1 PRO 89 HD3 0.07 0.20 0.16 -0.04 3.65 4.03 1iznD1 SER 90 H 0.04 0.04 0.19 -0.55 8.46 8.18 1iznD1 SER 90 HA 0.02 0.20 0.47 -0.75 4.49 4.42 1iznD1 SER 90 HB2 0.01 0.03 0.18 -0.04 3.95 4.13 1iznD1 SER 90 HB3 0.02 0.13 0.19 -0.04 3.93 4.23 1iznD1 ALA 91 H 0.01 0.20 0.19 -0.55 8.40 8.25 1iznD1 ALA 91 HA 0.01 0.18 0.41 -0.75 4.34 4.19 1iznD1 ALA 91 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 1iznD1 ARG 92 H -0.00 0.07 -0.17 -0.55 8.46 7.81 1iznD1 ARG 92 HA -0.01 0.15 0.49 -0.75 4.34 4.21 1iznD1 ARG 92 HB2 -0.02 -0.04 0.06 -0.04 1.90 1.86 1iznD1 ARG 92 HB3 -0.03 0.04 -0.03 -0.04 1.80 1.75 1iznD1 ARG 92 HG2 -0.01 0.05 0.02 -0.04 1.67 1.69 1iznD1 ARG 92 HG3 -0.00 -0.03 0.03 -0.04 1.67 1.62 1iznD1 ARG 92 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.17 1iznD1 ARG 92 HD3 -0.00 0.04 0.01 -0.04 3.22 3.22 1iznD1 LEU 93 H -0.02 0.09 -0.26 -0.55 8.37 7.62 1iznD1 LEU 93 HA -0.11 0.08 0.51 -0.75 4.35 4.08 1iznD1 LEU 93 HB2 -0.05 -0.03 0.08 -0.04 1.64 1.60 1iznD1 LEU 93 HB3 0.00 0.05 0.06 -0.04 1.64 1.72 1iznD1 LEU 93 HG -0.03 0.02 -0.18 -0.04 1.64 1.42 1iznD1 LEU 93 HD13 -0.27 0.01 -0.03 -0.04 0.93 0.60 1iznD1 LEU 93 HD23 0.06 0.01 -0.18 -0.04 0.89 0.74 1iznD1 ARG 94 H 0.00 0.71 -0.16 -0.55 8.46 8.45 1iznD1 ARG 94 HA 0.01 0.03 0.38 -0.75 4.34 4.01 1iznD1 ARG 94 HB2 0.02 0.09 0.01 -0.04 1.90 1.98 1iznD1 ARG 94 HB3 0.01 0.08 0.12 -0.04 1.80 1.97 1iznD1 ARG 94 HG2 0.02 0.04 -0.03 -0.04 1.67 1.66 1iznD1 ARG 94 HG3 0.02 -0.02 -0.21 -0.04 1.67 1.41 1iznD1 ARG 94 HD2 0.01 -0.13 0.13 -0.04 3.22 3.19 1iznD1 ARG 94 HD3 0.01 0.04 0.04 -0.04 3.22 3.27 1iznD1 LYS 95 H -0.01 0.35 -0.38 -0.55 8.42 7.82 1iznD1 LYS 95 HA 0.01 0.07 0.42 -0.75 4.32 4.06 1iznD1 LYS 95 HB2 0.00 0.09 0.14 -0.04 1.87 2.05 1iznD1 LYS 95 HB3 -0.01 0.10 0.14 -0.04 1.79 1.97 1iznD1 LYS 95 HG2 0.00 -0.01 0.00 -0.04 1.46 1.41 1iznD1 LYS 95 HG3 0.00 -0.05 -0.14 -0.04 1.46 1.24 1iznD1 LYS 95 HD2 0.02 -0.01 0.09 -0.04 1.69 1.75 1iznD1 LYS 95 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 1iznD1 LYS 95 HE2 0.02 -0.04 0.01 -0.04 2.99 2.93 1iznD1 LYS 95 HE3 0.02 0.03 0.01 -0.04 2.99 3.00 1iznD1 LEU 96 H -0.04 0.35 -0.18 -0.55 8.37 7.96 1iznD1 LEU 96 HA -0.01 -0.00 0.43 -0.75 4.35 4.01 1iznD1 LEU 96 HB2 -0.09 0.02 0.13 -0.04 1.64 1.66 1iznD1 LEU 96 HB3 -0.12 0.16 0.14 -0.04 1.64 1.77 1iznD1 LEU 96 HG -0.05 -0.01 -0.16 -0.04 1.64 1.37 1iznD1 LEU 96 HD13 0.01 -0.03 0.02 -0.04 0.93 0.89 1iznD1 LEU 96 HD23 -0.43 -0.01 -0.05 -0.04 0.89 0.36 1iznD1 GLU 97 H -0.01 0.57 -0.25 -0.55 8.60 8.37 1iznD1 GLU 97 HA 0.01 -0.05 0.38 -0.75 4.29 3.88 1iznD1 GLU 97 HB2 0.02 -0.04 0.08 -0.04 2.09 2.10 1iznD1 GLU 97 HB3 0.01 0.21 0.20 -0.04 1.99 2.37 1iznD1 GLU 97 HG2 -0.05 0.07 -0.04 -0.04 2.34 2.28 1iznD1 GLU 97 HG3 -0.00 -0.11 -0.00 -0.04 2.34 2.18 1iznD1 VAL 98 H 0.02 0.58 -0.09 -0.55 8.24 8.20 1iznD1 VAL 98 HA 0.07 0.09 0.51 -0.75 4.13 4.05 1iznD1 VAL 98 HB 0.04 0.11 0.23 -0.04 2.12 2.46 1iznD1 VAL 98 HG13 0.08 -0.02 -0.05 -0.04 0.97 0.93 1iznD1 VAL 98 HG23 0.05 0.07 0.08 -0.04 0.95 1.11 1iznD1 GLU 99 H 0.04 0.52 -0.12 -0.55 8.60 8.49 1iznD1 GLU 99 HA 0.05 0.02 0.42 -0.75 4.29 4.03 1iznD1 GLU 99 HB2 0.03 0.08 0.19 -0.04 2.09 2.35 1iznD1 GLU 99 HB3 0.03 -0.09 0.01 -0.04 1.99 1.90 1iznD1 GLU 99 HG2 0.02 -0.03 0.04 -0.04 2.34 2.33 1iznD1 GLU 99 HG3 0.03 0.07 0.06 -0.04 2.34 2.46 1iznD1 ALA 100 H 0.07 0.62 -0.17 -0.55 8.40 8.37 1iznD1 ALA 100 HA 0.14 -0.04 0.48 -0.75 4.34 4.17 1iznD1 ALA 100 HB3 0.15 0.02 0.04 -0.04 1.41 1.57 1iznD1 ASN 101 H 0.10 0.64 -0.12 -0.55 8.53 8.60 1iznD1 ASN 101 HA 0.18 -0.05 0.43 -0.75 4.76 4.56 1iznD1 ASN 101 HB2 0.15 0.20 0.28 -0.04 2.88 3.47 1iznD1 ASN 101 HB3 0.44 -0.03 0.01 -0.04 2.79 3.16 1iznD1 ASN 101 HD21 -0.31 0.30 0.25 -0.04 7.03 7.23 1iznD1 ASN 101 HD22 -0.06 0.26 0.06 -0.04 7.74 7.96 1iznD1 ASN 102 H 0.14 0.55 -0.12 -0.55 8.53 8.55 1iznD1 ASN 102 HA 0.12 0.04 0.44 -0.75 4.76 4.60 1iznD1 ASN 102 HB2 0.09 0.05 0.12 -0.04 2.88 3.09 1iznD1 ASN 102 HB3 0.07 0.07 0.17 -0.04 2.79 3.06 1iznD1 ASN 102 HD21 0.02 -0.01 -0.00 -0.04 7.03 6.99 1iznD1 ASN 102 HD22 0.03 0.02 0.03 -0.04 7.74 7.79 1iznD1 ALA 103 H 0.06 0.56 -0.12 -0.55 8.40 8.36 1iznD1 ALA 103 HA -0.02 0.02 0.40 -0.75 4.34 3.99 1iznD1 ALA 103 HB3 -0.12 0.01 0.09 -0.04 1.41 1.35 1iznD1 PHE 104 H 0.20 0.66 -0.14 -0.55 8.34 8.50 1iznD1 PHE 104 HA 0.18 -0.00 0.54 -0.75 4.62 4.58 1iznD1 PHE 104 HB2 0.07 0.18 0.08 -0.04 3.15 3.43 1iznD1 PHE 104 HB3 0.11 -0.03 -0.01 -0.04 3.06 3.09 1iznD1 PHE 104 HD2 -0.05 0.11 -0.01 -0.04 7.28 7.29 1iznD1 PHE 104 HE2 -0.30 -0.02 -0.07 -0.04 7.38 6.94 1iznD1 PHE 104 HZ -0.18 -0.03 -0.27 -0.04 7.32 6.80 1iznD1 ASP 105 H 0.20 0.46 -0.36 -0.55 8.40 8.15 1iznD1 ASP 105 HA 0.18 0.01 0.45 -0.75 4.63 4.52 1iznD1 ASP 105 HB2 0.11 0.22 0.24 -0.04 2.71 3.24 1iznD1 ASP 105 HB3 0.06 -0.05 -0.04 -0.04 2.70 2.63 1iznD1 GLN 106 H 0.09 0.42 -0.19 -0.55 8.47 8.24 1iznD1 GLN 106 HA 0.04 0.04 0.48 -0.75 4.36 4.16 1iznD1 GLN 106 HB2 0.03 0.17 0.17 -0.04 2.15 2.48 1iznD1 GLN 106 HB3 0.02 -0.04 0.02 -0.04 2.02 1.98 1iznD1 GLN 106 HG2 0.01 -0.03 0.02 -0.04 2.40 2.36 1iznD1 GLN 106 HG3 0.03 0.17 0.09 -0.04 2.39 2.65 1iznD1 GLN 106 HE21 0.00 -0.06 -0.05 -0.04 6.97 6.83 1iznD1 GLN 106 HE22 0.02 0.10 -0.13 -0.04 7.69 7.64 1iznD1 TYR 107 H 0.17 0.44 -0.07 -0.55 8.29 8.28 1iznD1 TYR 107 HA 0.10 0.01 0.35 -0.75 4.56 4.27 1iznD1 TYR 107 HB2 -0.10 0.00 0.08 -0.04 3.06 3.00 1iznD1 TYR 107 HB3 0.15 0.08 0.18 -0.04 2.98 3.35 1iznD1 TYR 107 HD2 0.25 0.03 -0.10 -0.04 7.15 7.28 1iznD1 TYR 107 HE2 0.15 -0.01 -0.10 -0.04 6.85 6.85 1iznD1 ARG 108 H 0.30 0.71 -0.23 -0.55 8.46 8.68 1iznD1 ARG 108 HA 0.30 -0.02 0.36 -0.75 4.34 4.22 1iznD1 ARG 108 HB2 0.17 -0.02 0.05 -0.04 1.90 2.05 1iznD1 ARG 108 HB3 0.14 0.11 0.13 -0.04 1.80 2.14 1iznD1 ARG 108 HG2 0.07 0.03 -0.35 -0.04 1.67 1.38 1iznD1 ARG 108 HG3 -0.17 -0.08 -0.06 -0.04 1.67 1.32 1iznD1 ARG 108 HD2 -0.01 0.08 -0.57 -0.04 3.22 2.68 1iznD1 ARG 108 HD3 -0.02 -0.03 -0.48 -0.04 3.22 2.64 1iznD1 ASP 109 H 0.08 0.56 -0.13 -0.55 8.40 8.35 1iznD1 ASP 109 HA 0.05 -0.09 0.47 -0.75 4.63 4.31 1iznD1 ASP 109 HB2 0.02 0.09 0.17 -0.04 2.71 2.95 1iznD1 ASP 109 HB3 -0.00 -0.04 -0.01 -0.04 2.70 2.61 1iznD1 LEU 110 H -0.02 0.60 -0.18 -0.55 8.37 8.22 1iznD1 LEU 110 HA -0.12 0.03 0.46 -0.75 4.35 3.96 1iznD1 LEU 110 HB2 -0.13 0.08 0.11 -0.04 1.64 1.66 1iznD1 LEU 110 HB3 -0.23 -0.06 0.01 -0.04 1.64 1.32 1iznD1 LEU 110 HG -0.03 0.19 0.06 -0.04 1.64 1.81 1iznD1 LEU 110 HD13 -0.02 -0.04 -0.11 -0.04 0.93 0.72 1iznD1 LEU 110 HD23 -0.07 -0.02 -0.01 -0.04 0.89 0.74 1iznD1 TYR 111 H -0.06 0.40 -0.13 -0.55 8.29 7.95 1iznD1 TYR 111 HA -0.29 0.17 0.90 -0.75 4.56 4.59 1iznD1 TYR 111 HB2 -0.60 0.12 0.07 -0.04 3.06 2.61 1iznD1 TYR 111 HB3 -0.80 -0.03 -0.08 -0.04 2.98 2.02 1iznD1 TYR 111 HD2 -0.53 0.04 -0.01 -0.04 7.15 6.62 1iznD1 TYR 111 HE2 -0.01 -0.03 -0.04 -0.04 6.85 6.72 1iznD1 PHE 112 H 0.13 0.69 0.13 -0.55 8.34 8.74 1iznD1 PHE 112 HA -0.14 0.16 0.89 -0.75 4.62 4.78 1iznD1 PHE 112 HB2 -0.06 0.19 0.05 -0.04 3.15 3.29 1iznD1 PHE 112 HB3 -0.10 -0.08 -0.06 -0.04 3.06 2.79 1iznD1 PHE 112 HD2 -0.24 0.03 -0.01 -0.04 7.28 7.01 1iznD1 PHE 112 HE2 -0.99 -0.04 -0.13 -0.04 7.38 6.19 1iznD1 PHE 112 HZ -0.22 -0.04 -0.12 -0.04 7.32 6.89 1iznD1 GLU 113 H 0.03 0.25 0.03 -0.55 8.60 8.37 1iznD1 GLU 113 HA 0.01 0.11 0.43 -0.75 4.29 4.08 1iznD1 GLU 113 HB2 -0.01 0.11 -0.10 -0.04 2.09 2.04 1iznD1 GLU 113 HB3 -0.01 -0.09 0.21 -0.04 1.99 2.05 1iznD1 GLU 113 HG2 -0.05 0.11 0.03 -0.04 2.34 2.39 1iznD1 GLU 113 HG3 -0.07 0.00 -0.33 -0.04 2.34 1.90 1iznD1 GLY 114 H 0.07 0.23 -0.20 -0.55 8.43 7.99 1iznD1 GLY 114 HA2 0.03 -0.01 0.28 -0.51 4.01 3.80 1iznD1 GLY 114 HA3 0.04 0.12 0.64 -0.51 4.01 4.30 1iznD1 GLY 115 H 0.03 0.06 0.18 -0.55 8.43 8.15 1iznD1 GLY 115 HA2 0.03 -0.06 0.51 -0.51 4.01 3.98 1iznD1 GLY 115 HA3 -0.01 0.17 0.69 -0.51 4.01 4.34 1iznD1 VAL 116 H 0.01 0.65 0.44 -0.55 8.24 8.78 1iznD1 VAL 116 HA 0.09 0.17 0.89 -0.75 4.13 4.53 1iznD1 VAL 116 HB 0.07 -0.05 0.00 -0.04 2.12 2.10 1iznD1 VAL 116 HG13 0.20 0.00 -0.20 -0.04 0.97 0.93 1iznD1 VAL 116 HG23 0.06 -0.01 -0.21 -0.04 0.95 0.75 1iznD1 SER 117 H 0.21 0.25 0.24 -0.55 8.46 8.62 1iznD1 SER 117 HA 0.08 0.33 1.01 -0.75 4.49 5.15 1iznD1 SER 117 HB2 0.15 -0.01 0.08 -0.04 3.95 4.12 1iznD1 SER 117 HB3 0.10 0.01 0.00 -0.04 3.93 4.00 1iznD1 SER 118 H 0.01 0.61 0.38 -0.55 8.46 8.91 1iznD1 SER 118 HA -0.25 0.10 0.66 -0.75 4.49 4.25 1iznD1 SER 118 HB2 0.00 -0.02 0.05 -0.04 3.95 3.94 1iznD1 SER 118 HB3 -0.50 0.09 0.07 -0.04 3.93 3.55 1iznD1 VAL 119 H -0.50 0.26 0.22 -0.55 8.24 7.67 1iznD1 VAL 119 HA -0.22 0.38 1.16 -0.75 4.13 4.70 1iznD1 VAL 119 HB -0.09 0.00 0.02 -0.04 2.12 2.01 1iznD1 VAL 119 HG13 -0.05 -0.00 -0.15 -0.04 0.97 0.73 1iznD1 VAL 119 HG23 -0.06 -0.00 -0.20 -0.04 0.95 0.65 1iznD1 TYR 120 H 0.07 0.51 0.34 -0.55 8.29 8.66 1iznD1 TYR 120 HA 0.06 0.16 0.95 -0.75 4.56 4.97 1iznD1 TYR 120 HB2 0.28 -0.08 0.00 -0.04 3.06 3.23 1iznD1 TYR 120 HB3 0.18 0.15 -0.03 -0.04 2.98 3.24 1iznD1 TYR 120 HD2 0.04 -0.01 -0.10 -0.04 7.15 7.04 1iznD1 TYR 120 HE2 -0.11 0.04 -0.12 -0.04 6.85 6.62 1iznD1 LEU 121 H 0.22 0.18 0.19 -0.55 8.37 8.42 1iznD1 LEU 121 HA 0.05 0.27 1.20 -0.75 4.35 5.11 1iznD1 LEU 121 HB2 0.06 -0.05 -0.01 -0.04 1.64 1.60 1iznD1 LEU 121 HB3 0.02 0.04 0.12 -0.04 1.64 1.78 1iznD1 LEU 121 HG 0.04 -0.02 -0.15 -0.04 1.64 1.46 1iznD1 LEU 121 HD13 -0.06 0.01 -0.17 -0.04 0.93 0.67 1iznD1 LEU 121 HD23 0.05 0.03 -0.21 -0.04 0.89 0.72 1iznD1 TRP 122 H -0.18 0.63 0.38 -0.55 7.97 8.25 1iznD1 TRP 122 HA 0.04 0.03 0.60 -0.75 4.62 4.54 1iznD1 TRP 122 HB2 0.02 0.03 0.09 -0.04 3.23 3.33 1iznD1 TRP 122 HB3 0.04 0.17 -0.10 -0.04 3.23 3.30 1iznD1 TRP 122 HD1 -0.01 0.17 -0.20 -0.04 7.22 7.13 1iznD1 TRP 122 HE1 -0.09 -0.01 -0.10 -0.04 10.20 9.95 1iznD1 TRP 122 HE3 0.06 -0.01 -0.53 -0.04 7.59 7.08 1iznD1 TRP 122 HZ2 -0.37 0.02 -0.09 -0.04 7.44 6.95 1iznD1 TRP 122 HZ3 0.04 0.01 -0.14 -0.04 7.13 7.00 1iznD1 TRP 122 HH2 -0.69 0.03 -0.17 -0.04 7.19 6.32 1iznD1 ASP 123 H 0.20 0.11 0.20 -0.55 8.40 8.37 1iznD1 ASP 123 HA 0.09 0.08 0.84 -0.75 4.63 4.89 1iznD1 ASP 123 HB2 0.09 -0.03 0.19 -0.04 2.71 2.91 1iznD1 ASP 123 HB3 0.05 0.18 0.10 -0.04 2.70 2.99 1iznD1 LEU 124 H 0.05 0.61 0.40 -0.55 8.37 8.89 1iznD1 LEU 124 HA 0.09 0.19 0.74 -0.75 4.35 4.62 1iznD1 LEU 124 HB2 -0.02 -0.06 -0.41 -0.04 1.64 1.12 1iznD1 LEU 124 HB3 0.02 -0.10 0.01 -0.04 1.64 1.53 1iznD1 LEU 124 HG -0.12 -0.05 -0.35 -0.04 1.64 1.08 1iznD1 LEU 124 HD13 -0.10 0.02 -0.17 -0.04 0.93 0.64 1iznD1 LEU 124 HD23 0.21 0.06 -0.08 -0.04 0.89 1.05 1iznD1 ASP 125 H 0.00 0.15 0.11 -0.55 8.40 8.11 1iznD1 ASP 125 HA -0.14 0.10 0.42 -0.75 4.63 4.26 1iznD1 ASP 125 HB2 0.00 -0.04 0.15 -0.04 2.71 2.78 1iznD1 ASP 125 HB3 -0.29 0.05 0.01 -0.04 2.70 2.42 1iznD1 HIS 126 H 0.02 0.04 -0.15 -0.55 8.41 7.78 1iznD1 HIS 126 HA 0.02 0.25 0.90 -0.75 4.63 5.04 1iznD1 HIS 126 HB2 -0.01 -0.04 0.10 -0.04 3.26 3.28 1iznD1 HIS 126 HB3 -0.00 0.07 0.23 -0.04 3.20 3.45 1iznD1 HIS 126 HD2 0.00 -0.04 -0.09 -0.04 6.97 6.80 1iznD1 HIS 126 HE1 0.01 -0.01 -0.00 -0.04 7.75 7.70 1iznD1 GLY 127 H 0.02 0.41 -0.15 -0.55 8.43 8.16 1iznD1 GLY 127 HA2 0.07 -0.01 0.40 -0.51 4.01 3.96 1iznD1 GLY 127 HA3 -0.07 0.38 0.73 -0.51 4.01 4.54 1iznD1 PHE 128 H -0.44 0.53 0.42 -0.55 8.34 8.30 1iznD1 PHE 128 HA -0.20 0.04 0.73 -0.75 4.62 4.44 1iznD1 PHE 128 HB2 -0.21 0.13 0.18 -0.04 3.15 3.21 1iznD1 PHE 128 HB3 -0.13 0.02 -0.07 -0.04 3.06 2.84 1iznD1 PHE 128 HD2 -0.23 0.06 -0.17 -0.04 7.28 6.91 1iznD1 PHE 128 HE2 -0.49 -0.00 -0.13 -0.04 7.38 6.71 1iznD1 PHE 128 HZ -0.47 -0.07 -0.11 -0.04 7.32 6.63 1iznD1 ALA 129 H -0.53 0.71 0.45 -0.55 8.40 8.48 1iznD1 ALA 129 HA -0.66 0.19 1.04 -0.75 4.34 4.16 1iznD1 ALA 129 HB3 -1.17 0.01 0.07 -0.04 1.41 0.27 1iznD1 GLY 130 H -0.65 0.62 0.46 -0.55 8.43 8.31 1iznD1 GLY 130 HA2 -0.47 0.25 0.81 -0.51 4.01 4.09 1iznD1 GLY 130 HA3 -0.20 -0.05 0.39 -0.51 4.01 3.64 1iznD1 VAL 131 H 0.22 0.56 0.42 -0.55 8.24 8.89 1iznD1 VAL 131 HA 0.16 0.44 1.24 -0.75 4.13 5.22 1iznD1 VAL 131 HB 0.70 -0.01 0.01 -0.04 2.12 2.78 1iznD1 VAL 131 HG13 0.59 -0.01 0.03 -0.04 0.97 1.55 1iznD1 VAL 131 HG23 0.32 0.00 -0.14 -0.04 0.95 1.09 1iznD1 ILE 132 H 0.07 0.70 0.39 -0.55 8.25 8.85 1iznD1 ILE 132 HA -0.16 0.18 1.06 -0.75 4.18 4.51 1iznD1 ILE 132 HB -0.15 -0.06 0.15 -0.04 1.89 1.78 1iznD1 ILE 132 HG12 -1.50 -0.01 -0.09 -0.04 1.49 -0.14 1iznD1 ILE 132 HG13 -0.47 0.03 -0.15 -0.04 1.21 0.58 1iznD1 ILE 132 HG23 -0.54 0.00 -0.16 -0.04 0.93 0.19 1iznD1 ILE 132 HD13 -0.20 -0.01 -0.20 -0.04 0.88 0.43 1iznD1 LEU 133 H -0.02 0.79 0.40 -0.55 8.37 8.99 1iznD1 LEU 133 HA 0.08 0.38 1.11 -0.75 4.35 5.17 1iznD1 LEU 133 HB2 0.07 -0.08 0.14 -0.04 1.64 1.72 1iznD1 LEU 133 HB3 0.08 0.03 0.01 -0.04 1.64 1.72 1iznD1 LEU 133 HG 0.18 -0.04 -0.24 -0.04 1.64 1.50 1iznD1 LEU 133 HD13 0.24 -0.01 -0.28 -0.04 0.93 0.83 1iznD1 LEU 133 HD23 0.11 0.02 -0.06 -0.04 0.89 0.91 1iznD1 ILE 134 H 0.09 0.52 0.39 -0.55 8.25 8.70 1iznD1 ILE 134 HA 0.00 0.31 1.09 -0.75 4.18 4.82 1iznD1 ILE 134 HB 0.05 -0.10 0.10 -0.04 1.89 1.89 1iznD1 ILE 134 HG12 0.06 0.09 -0.03 -0.04 1.49 1.57 1iznD1 ILE 134 HG13 0.12 -0.11 -0.53 -0.04 1.21 0.66 1iznD1 ILE 134 HG23 -0.78 0.02 -0.15 -0.04 0.93 -0.02 1iznD1 ILE 134 HD13 0.29 -0.01 -0.12 -0.04 0.88 1.00 1iznD1 LYS 135 H -0.01 0.75 0.39 -0.55 8.42 8.99 1iznD1 LYS 135 HA 0.14 0.39 1.25 -0.75 4.32 5.35 1iznD1 LYS 135 HB2 0.07 -0.01 -0.05 -0.04 1.87 1.84 1iznD1 LYS 135 HB3 0.05 -0.06 0.11 -0.04 1.79 1.85 1iznD1 LYS 135 HG2 0.07 -0.07 -0.26 -0.04 1.46 1.17 1iznD1 LYS 135 HG3 0.11 0.04 -0.01 -0.04 1.46 1.56 1iznD1 LYS 135 HD2 0.03 0.04 -0.15 -0.04 1.69 1.57 1iznD1 LYS 135 HD3 0.03 -0.08 -0.13 -0.04 1.68 1.46 1iznD1 LYS 135 HE2 0.04 0.01 -0.05 -0.04 2.99 2.95 1iznD1 LYS 135 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.94 1iznD1 LYS 136 H 0.20 0.64 0.35 -0.55 8.42 9.05 1iznD1 LYS 136 HA 0.06 0.05 0.91 -0.75 4.32 4.59 1iznD1 LYS 136 HB2 -0.02 0.06 -0.12 -0.04 1.87 1.75 1iznD1 LYS 136 HB3 0.17 -0.03 0.10 -0.04 1.79 1.98 1iznD1 LYS 136 HG2 0.19 0.03 -0.11 -0.04 1.46 1.52 1iznD1 LYS 136 HG3 0.14 -0.03 -0.45 -0.04 1.46 1.07 1iznD1 LYS 136 HD2 0.07 -0.13 -0.03 -0.04 1.69 1.57 1iznD1 LYS 136 HD3 0.11 0.07 -0.36 -0.04 1.68 1.46 1iznD1 LYS 136 HE2 0.07 0.05 -0.13 -0.04 2.99 2.93 1iznD1 LYS 136 HE3 0.06 -0.03 -0.11 -0.04 2.99 2.86 1iznD1 ALA 137 H 0.08 0.17 0.19 -0.55 8.40 8.29 1iznD1 ALA 137 HA 0.14 0.21 1.08 -0.75 4.34 5.02 1iznD1 ALA 137 HB3 0.07 0.00 0.11 -0.04 1.41 1.55 1iznD1 GLY 138 H 0.10 0.45 0.26 -0.55 8.43 8.70 1iznD1 GLY 138 HA2 0.06 0.11 0.51 -0.51 4.01 4.18 1iznD1 GLY 138 HA3 0.07 0.02 0.39 -0.51 4.01 3.98 1iznD1 ASP 139 H 0.04 0.09 0.18 -0.55 8.40 8.16 1iznD1 ASP 139 HA 0.03 0.05 0.45 -0.75 4.63 4.40 1iznD1 ASP 139 HB2 0.02 0.03 0.21 -0.04 2.71 2.94 1iznD1 ASP 139 HB3 0.02 -0.20 0.08 -0.04 2.70 2.56 1iznD1 GLY 140 H 0.02 0.12 0.23 -0.55 8.43 8.26 1iznD1 GLY 140 HA2 0.03 0.17 0.46 -0.51 4.01 4.15 1iznD1 GLY 140 HA3 0.02 0.00 0.36 -0.51 4.01 3.88 1iznD1 SER 141 H 0.02 -0.11 -0.37 -0.55 8.46 7.45 1iznD1 SER 141 HA 0.01 0.22 0.74 -0.75 4.49 4.70 1iznD1 SER 141 HB2 0.01 0.01 0.02 -0.04 3.95 3.95 1iznD1 SER 141 HB3 0.01 -0.02 0.01 -0.04 3.93 3.89 1iznD1 LYS 142 H 0.02 0.02 -0.13 -0.55 8.42 7.78 1iznD1 LYS 142 HA 0.01 -0.01 0.43 -0.75 4.32 4.01 1iznD1 LYS 142 HB2 0.03 0.22 0.11 -0.04 1.87 2.19 1iznD1 LYS 142 HB3 0.02 -0.08 0.09 -0.04 1.79 1.77 1iznD1 LYS 142 HG2 0.01 0.00 0.06 -0.04 1.46 1.49 1iznD1 LYS 142 HG3 0.02 -0.11 0.08 -0.04 1.46 1.40 1iznD1 LYS 142 HD2 0.01 0.02 0.05 -0.04 1.69 1.74 1iznD1 LYS 142 HD3 0.01 -0.01 0.06 -0.04 1.68 1.70 1iznD1 LYS 142 HE2 0.03 -0.18 0.17 -0.04 2.99 2.96 1iznD1 LYS 142 HE3 0.03 0.22 0.11 -0.04 2.99 3.30 1iznD1 LYS 143 H 0.02 0.06 0.17 -0.55 8.42 8.12 1iznD1 LYS 143 HA 0.02 0.12 0.35 -0.75 4.32 4.05 1iznD1 LYS 143 HB2 0.02 -0.04 0.04 -0.04 1.87 1.85 1iznD1 LYS 143 HB3 0.01 0.01 0.15 -0.04 1.79 1.93 1iznD1 LYS 143 HG2 0.02 0.03 -0.04 -0.04 1.46 1.43 1iznD1 LYS 143 HG3 0.01 -0.01 0.01 -0.04 1.46 1.44 1iznD1 LYS 143 HD2 0.01 0.04 0.11 -0.04 1.69 1.81 1iznD1 LYS 143 HD3 0.01 -0.16 0.21 -0.04 1.68 1.70 1iznD1 LYS 143 HE2 0.01 0.02 0.03 -0.04 2.99 3.00 1iznD1 LYS 143 HE3 0.01 0.01 0.03 -0.04 2.99 2.99 1iznD1 ILE 144 H 0.03 -0.01 -0.33 -0.55 8.25 7.39 1iznD1 ILE 144 HA 0.05 0.21 1.06 -0.75 4.18 4.74 1iznD1 ILE 144 HB 0.04 -0.07 0.05 -0.04 1.89 1.87 1iznD1 ILE 144 HG12 0.04 0.04 -0.11 -0.04 1.49 1.42 1iznD1 ILE 144 HG13 0.03 -0.15 -0.19 -0.04 1.21 0.86 1iznD1 ILE 144 HG23 0.07 0.02 -0.17 -0.04 0.93 0.82 1iznD1 ILE 144 HD13 0.03 0.00 -0.06 -0.04 0.88 0.81 1iznD1 LYS 145 H 0.07 0.63 0.39 -0.55 8.42 8.95 1iznD1 LYS 145 HA 0.07 0.16 0.75 -0.75 4.32 4.54 1iznD1 LYS 145 HB2 0.07 0.03 0.14 -0.04 1.87 2.06 1iznD1 LYS 145 HB3 0.07 -0.03 -0.03 -0.04 1.79 1.76 1iznD1 LYS 145 HG2 0.04 -0.06 -0.03 -0.04 1.46 1.36 1iznD1 LYS 145 HG3 0.04 0.03 -0.02 -0.04 1.46 1.47 1iznD1 LYS 145 HD2 0.04 -0.08 -0.56 -0.04 1.69 1.05 1iznD1 LYS 145 HD3 0.04 -0.03 -0.06 -0.04 1.68 1.59 1iznD1 LYS 145 HE2 0.02 -0.10 -0.07 -0.04 2.99 2.80 1iznD1 LYS 145 HE3 0.03 0.02 -0.12 -0.04 2.99 2.87 1iznD1 GLY 146 H 0.10 0.23 0.27 -0.55 8.43 8.49 1iznD1 GLY 146 HA2 0.18 0.44 1.00 -0.51 4.01 5.13 1iznD1 GLY 146 HA3 0.15 -0.02 0.36 -0.51 4.01 3.99 1iznD1 CYS 147 H 0.27 0.55 0.41 -0.55 8.50 9.18 1iznD1 CYS 147 HA 0.24 0.23 0.88 -0.75 4.58 5.18 1iznD1 CYS 147 HB2 0.17 0.03 -0.07 -0.04 2.97 3.06 1iznD1 CYS 147 HB3 0.36 -0.05 0.05 -0.04 2.97 3.29 1iznD1 TRP 148 H 0.38 0.69 0.40 -0.55 7.97 8.89 1iznD1 TRP 148 HA 0.07 0.27 1.13 -0.75 4.62 5.33 1iznD1 TRP 148 HB2 0.12 -0.01 0.01 -0.04 3.23 3.31 1iznD1 TRP 148 HB3 0.20 0.00 0.20 -0.04 3.23 3.59 1iznD1 TRP 148 HD1 0.09 -0.03 -0.63 -0.04 7.22 6.61 1iznD1 TRP 148 HE1 0.27 -0.06 -0.17 -0.04 10.20 10.20 1iznD1 TRP 148 HE3 0.04 -0.00 -0.06 -0.04 7.59 7.52 1iznD1 TRP 148 HZ2 0.15 -0.04 -0.08 -0.04 7.44 7.44 1iznD1 TRP 148 HZ3 -0.02 -0.00 -0.04 -0.04 7.13 7.03 1iznD1 TRP 148 HH2 -0.00 0.01 -0.05 -0.04 7.19 7.10 1iznD1 ASP 149 H -0.10 0.81 0.42 -0.55 8.40 8.97 1iznD1 ASP 149 HA 0.23 0.31 1.27 -0.75 4.63 5.69 1iznD1 ASP 149 HB2 0.14 -0.04 0.26 -0.04 2.71 3.03 1iznD1 ASP 149 HB3 0.12 0.05 0.04 -0.04 2.70 2.87 1iznD1 SER 150 H 0.22 0.82 0.47 -0.55 8.46 9.43 1iznD1 SER 150 HA -0.02 0.21 1.11 -0.75 4.49 5.03 1iznD1 SER 150 HB2 0.29 -0.06 0.20 -0.04 3.95 4.33 1iznD1 SER 150 HB3 0.21 -0.00 -0.02 -0.04 3.93 4.08 1iznD1 ILE 151 H -0.23 0.66 0.33 -0.55 8.25 8.46 1iznD1 ILE 151 HA 0.01 0.17 0.99 -0.75 4.18 4.61 1iznD1 ILE 151 HB -0.04 -0.02 0.23 -0.04 1.89 2.01 1iznD1 ILE 151 HG12 0.03 0.04 -0.09 -0.04 1.49 1.44 1iznD1 ILE 151 HG13 -0.00 -0.07 -0.57 -0.04 1.21 0.53 1iznD1 ILE 151 HG23 0.07 -0.01 -0.08 -0.04 0.93 0.87 1iznD1 ILE 151 HD13 0.02 0.01 -0.09 -0.04 0.88 0.78 1iznD1 HIS 152 H 0.09 0.69 0.30 -0.55 8.41 8.95 1iznD1 HIS 152 HA 0.03 0.23 1.12 -0.75 4.63 5.26 1iznD1 HIS 152 HB2 -0.08 -0.08 0.22 -0.04 3.26 3.28 1iznD1 HIS 152 HB3 -0.04 -0.01 -0.04 -0.04 3.20 3.07 1iznD1 HIS 152 HD2 0.02 0.07 -0.14 -0.04 6.97 6.88 1iznD1 HIS 152 HE1 0.10 0.00 -0.11 -0.04 7.75 7.69 1iznD1 VAL 153 H 0.10 0.79 0.39 -0.55 8.24 8.97 1iznD1 VAL 153 HA 0.10 0.28 1.27 -0.75 4.13 5.02 1iznD1 VAL 153 HB 0.11 0.02 0.26 -0.04 2.12 2.46 1iznD1 VAL 153 HG13 0.07 -0.01 -0.10 -0.04 0.97 0.89 1iznD1 VAL 153 HG23 0.34 0.00 -0.09 -0.04 0.95 1.16 1iznD1 VAL 154 H -0.10 0.62 0.37 -0.55 8.24 8.59 1iznD1 VAL 154 HA -0.06 0.39 1.28 -0.75 4.13 4.98 1iznD1 VAL 154 HB -0.05 -0.03 -0.09 -0.04 2.12 1.91 1iznD1 VAL 154 HG13 -0.14 -0.00 -0.05 -0.04 0.97 0.74 1iznD1 VAL 154 HG23 -0.04 -0.01 -0.20 -0.04 0.95 0.66 1iznD1 GLU 155 H -0.12 0.75 0.44 -0.55 8.60 9.12 1iznD1 GLU 155 HA -0.33 0.14 1.04 -0.75 4.29 4.39 1iznD1 GLU 155 HB2 -0.10 0.03 0.01 -0.04 2.09 1.99 1iznD1 GLU 155 HB3 -0.09 -0.01 0.22 -0.04 1.99 2.06 1iznD1 GLU 155 HG2 -0.13 -0.02 -0.32 -0.04 2.34 1.83 1iznD1 GLU 155 HG3 -0.13 -0.00 -0.05 -0.04 2.34 2.12 1iznD1 VAL 156 H -0.56 0.77 0.39 -0.55 8.24 8.29 1iznD1 VAL 156 HA -0.49 0.34 1.17 -0.75 4.13 4.39 1iznD1 VAL 156 HB -1.42 -0.09 0.18 -0.04 2.12 0.75 1iznD1 VAL 156 HG13 -0.77 -0.01 -0.20 -0.04 0.97 -0.06 1iznD1 VAL 156 HG23 -0.58 0.00 -0.20 -0.04 0.95 0.14 1iznD1 GLN 157 H -0.26 0.82 0.34 -0.55 8.47 8.81 1iznD1 GLN 157 HA -0.08 0.16 0.88 -0.75 4.36 4.56 1iznD1 GLN 157 HB2 0.03 -0.11 0.26 -0.04 2.15 2.29 1iznD1 GLN 157 HB3 -0.02 0.06 0.06 -0.04 2.02 2.08 1iznD1 GLN 157 HG2 -0.02 -0.01 -0.14 -0.04 2.40 2.18 1iznD1 GLN 157 HG3 0.01 0.06 -0.10 -0.04 2.39 2.31 1iznD1 GLN 157 HE21 -0.00 0.01 -0.05 -0.04 6.97 6.88 1iznD1 GLN 157 HE22 0.01 -0.02 -0.08 -0.04 7.69 7.57 1iznD1 GLU 158 H -0.02 0.41 0.37 -0.55 8.60 8.81 1iznD1 GLU 158 HA 0.00 0.03 0.75 -0.75 4.29 4.33 1iznD1 GLU 158 HB2 0.07 0.08 0.07 -0.04 2.09 2.28 1iznD1 GLU 158 HB3 0.09 0.04 0.03 -0.04 1.99 2.11 1iznD1 GLU 158 HG2 0.20 -0.02 -0.04 -0.04 2.34 2.45 1iznD1 GLU 158 HG3 0.01 -0.03 -0.04 -0.04 2.34 2.23 1iznD1 LYS 159 H 0.02 0.28 0.28 -0.55 8.42 8.44 1iznD1 LYS 159 HA -0.00 0.14 0.84 -0.75 4.32 4.55 1iznD1 LYS 159 HB2 0.01 0.06 -0.09 -0.04 1.87 1.82 1iznD1 LYS 159 HB3 -0.00 -0.03 -0.10 -0.04 1.79 1.61 1iznD1 LYS 159 HG2 0.00 0.00 -0.09 -0.04 1.46 1.33 1iznD1 LYS 159 HG3 0.01 0.00 -0.18 -0.04 1.46 1.25 1iznD1 LYS 159 HD2 -0.02 -0.01 -0.08 -0.04 1.69 1.54 1iznD1 LYS 159 HD3 -0.02 0.07 -0.24 -0.04 1.68 1.46 1iznD1 LYS 159 HE2 -0.04 -0.01 -0.09 -0.04 2.99 2.81 1iznD1 LYS 159 HE3 -0.01 0.04 -0.16 -0.04 2.99 2.82 1iznD1 SER 160 H -0.00 0.14 0.11 -0.55 8.46 8.16 1iznD1 SER 160 HA 0.02 0.07 0.39 -0.75 4.49 4.22 1iznD1 SER 160 HB2 0.01 0.03 0.04 -0.04 3.95 3.98 1iznD1 SER 160 HB3 0.00 0.05 0.14 -0.04 3.93 4.07 1iznD1 SER 161 H 0.00 0.10 -0.03 -0.55 8.46 7.98 1iznD1 SER 161 HA 0.01 0.07 0.57 -0.75 4.49 4.39 1iznD1 SER 161 HB2 0.00 0.06 0.14 -0.04 3.95 4.11 1iznD1 SER 161 HB3 0.00 -0.01 0.11 -0.04 3.93 3.99 1iznD1 GLY 162 H 0.01 0.51 -0.05 -0.55 8.43 8.36 1iznD1 GLY 162 HA2 0.02 0.07 0.24 -0.51 4.01 3.83 1iznD1 GLY 162 HA3 0.02 -0.04 0.45 -0.51 4.01 3.92 1iznD1 ARG 163 H 0.01 0.14 0.21 -0.55 8.46 8.28 1iznD1 ARG 163 HA 0.00 0.16 0.46 -0.75 4.34 4.21 1iznD1 ARG 163 HB2 0.01 0.37 0.39 -0.04 1.90 2.62 1iznD1 ARG 163 HB3 0.01 -0.07 0.23 -0.04 1.80 1.94 1iznD1 ARG 163 HG2 0.00 -0.03 0.02 -0.04 1.67 1.62 1iznD1 ARG 163 HG3 0.01 -0.08 -0.44 -0.04 1.67 1.11 1iznD1 ARG 163 HD2 0.01 0.07 -0.04 -0.04 3.22 3.21 1iznD1 ARG 163 HD3 0.00 -0.04 -0.00 -0.04 3.22 3.14 1iznD1 THR 164 H 0.02 0.12 -0.27 -0.55 8.28 7.60 1iznD1 THR 164 HA 0.06 0.23 0.83 -0.75 4.39 4.76 1iznD1 THR 164 HB 0.03 0.06 -0.22 -0.04 4.32 4.15 1iznD1 THR 164 HG23 0.02 0.03 -0.19 -0.04 1.22 1.03 1iznD1 ALA 165 H 0.09 0.59 0.36 -0.55 8.40 8.89 1iznD1 ALA 165 HA -0.03 0.14 0.79 -0.75 4.34 4.50 1iznD1 ALA 165 HB3 -0.13 -0.00 -0.12 -0.04 1.41 1.12 1iznD1 HIS 166 H -0.09 0.78 0.36 -0.55 8.41 8.93 1iznD1 HIS 166 HA -0.04 0.18 1.06 -0.75 4.63 5.09 1iznD1 HIS 166 HB2 -0.06 -0.01 0.06 -0.04 3.26 3.21 1iznD1 HIS 166 HB3 -0.11 -0.06 0.22 -0.04 3.20 3.21 1iznD1 HIS 166 HD2 -0.06 -0.04 -0.15 -0.04 6.97 6.67 1iznD1 HIS 166 HE1 0.01 -0.01 -0.17 -0.04 7.75 7.54 1iznD1 TYR 167 H -0.19 0.83 0.41 -0.55 8.29 8.78 1iznD1 TYR 167 HA -0.24 0.27 1.16 -0.75 4.56 5.00 1iznD1 TYR 167 HB2 -0.14 0.02 0.13 -0.04 3.06 3.02 1iznD1 TYR 167 HB3 -0.14 -0.01 -0.07 -0.04 2.98 2.71 1iznD1 TYR 167 HD2 -0.09 0.08 -0.12 -0.04 7.15 6.98 1iznD1 TYR 167 HE2 0.04 0.00 -0.15 -0.04 6.85 6.70 1iznD1 LYS 168 H -0.13 0.64 0.36 -0.55 8.42 8.74 1iznD1 LYS 168 HA -0.09 0.20 1.09 -0.75 4.32 4.77 1iznD1 LYS 168 HB2 -0.05 -0.02 -0.01 -0.04 1.87 1.74 1iznD1 LYS 168 HB3 -0.06 -0.06 0.25 -0.04 1.79 1.89 1iznD1 LYS 168 HG2 -0.00 0.01 -0.16 -0.04 1.46 1.26 1iznD1 LYS 168 HG3 0.01 0.04 0.00 -0.04 1.46 1.47 1iznD1 LYS 168 HD2 0.06 -0.02 -0.04 -0.04 1.69 1.65 1iznD1 LYS 168 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.59 1iznD1 LYS 168 HE2 0.02 0.02 -0.08 -0.04 2.99 2.92 1iznD1 LYS 168 HE3 0.04 0.01 -0.07 -0.04 2.99 2.92 1iznD1 LEU 169 H -0.02 0.71 0.35 -0.55 8.37 8.87 1iznD1 LEU 169 HA -0.00 0.28 1.20 -0.75 4.35 5.07 1iznD1 LEU 169 HB2 -0.01 -0.06 -0.09 -0.04 1.64 1.43 1iznD1 LEU 169 HB3 0.00 -0.01 0.11 -0.04 1.64 1.70 1iznD1 LEU 169 HG 0.08 0.02 -0.43 -0.04 1.64 1.28 1iznD1 LEU 169 HD13 0.04 0.02 -0.22 -0.04 0.93 0.73 1iznD1 LEU 169 HD23 0.01 -0.02 -0.24 -0.04 0.89 0.59 1iznD1 THR 170 H 0.04 0.82 0.41 -0.55 8.28 9.00 1iznD1 THR 170 HA 0.03 0.18 1.14 -0.75 4.39 4.99 1iznD1 THR 170 HB 0.05 -0.01 0.24 -0.04 4.32 4.57 1iznD1 THR 170 HG23 0.03 0.01 -0.05 -0.04 1.22 1.17 1iznD1 SER 171 H 0.03 0.72 0.40 -0.55 8.46 9.07 1iznD1 SER 171 HA -0.03 0.32 1.32 -0.75 4.49 5.35 1iznD1 SER 171 HB2 0.07 -0.03 0.03 -0.04 3.95 3.97 1iznD1 SER 171 HB3 -0.05 0.01 -0.05 -0.04 3.93 3.81 1iznD1 THR 172 H -0.17 0.65 0.41 -0.55 8.28 8.63 1iznD1 THR 172 HA -0.10 0.31 1.17 -0.75 4.39 5.02 1iznD1 THR 172 HB -0.07 -0.02 0.13 -0.04 4.32 4.32 1iznD1 THR 172 HG23 -0.10 -0.00 -0.26 -0.04 1.22 0.81 1iznD1 VAL 173 H -0.21 0.58 0.35 -0.55 8.24 8.41 1iznD1 VAL 173 HA -0.35 0.30 1.16 -0.75 4.13 4.48 1iznD1 VAL 173 HB -0.45 -0.04 0.15 -0.04 2.12 1.74 1iznD1 VAL 173 HG13 -1.67 -0.00 -0.19 -0.04 0.97 -0.93 1iznD1 VAL 173 HG23 -0.10 -0.02 -0.11 -0.04 0.95 0.68 1iznD1 MET 174 H -0.34 0.75 0.37 -0.55 8.47 8.70 1iznD1 MET 174 HA -0.51 0.25 1.11 -0.75 4.52 4.62 1iznD1 MET 174 HB2 0.03 -0.12 0.17 -0.04 2.15 2.19 1iznD1 MET 174 HB3 -0.46 0.06 0.03 -0.04 2.03 1.61 1iznD1 MET 174 HG2 -0.13 0.01 -0.23 -0.04 2.63 2.24 1iznD1 MET 174 HG3 -0.06 0.03 -0.15 -0.04 2.56 2.33 1iznD1 MET 174 HE3 0.17 0.05 -0.23 -0.04 2.10 2.06 1iznD1 LEU 175 H -0.68 0.46 0.26 -0.55 8.37 7.86 1iznD1 LEU 175 HA -0.36 0.25 1.13 -0.75 4.35 4.62 1iznD1 LEU 175 HB2 -0.65 -0.03 -0.04 -0.04 1.64 0.88 1iznD1 LEU 175 HB3 -0.80 -0.02 0.08 -0.04 1.64 0.86 1iznD1 LEU 175 HG -0.37 0.02 -0.30 -0.04 1.64 0.96 1iznD1 LEU 175 HD13 0.04 0.02 -0.02 -0.04 0.93 0.93 1iznD1 LEU 175 HD23 -1.06 -0.01 -0.10 -0.04 0.89 -0.32 1iznD1 TRP 176 H 0.11 0.71 0.40 -0.55 7.97 8.64 1iznD1 TRP 176 HA 0.10 0.14 1.12 -0.75 4.62 5.22 1iznD1 TRP 176 HB2 0.06 -0.05 0.11 -0.04 3.23 3.31 1iznD1 TRP 176 HB3 0.05 0.01 -0.03 -0.04 3.23 3.22 1iznD1 TRP 176 HD1 0.03 0.03 -0.15 -0.04 7.22 7.10 1iznD1 TRP 176 HE1 -0.02 -0.04 -0.09 -0.04 10.20 10.01 1iznD1 TRP 176 HE3 0.03 0.02 -0.03 -0.04 7.59 7.58 1iznD1 TRP 176 HZ2 -0.02 0.00 -0.10 -0.04 7.44 7.28 1iznD1 TRP 176 HZ3 0.00 -0.09 -0.40 -0.04 7.13 6.60 1iznD1 TRP 176 HH2 -0.01 0.12 -0.08 -0.04 7.19 7.17 1iznD1 LEU 177 H 0.29 0.61 0.33 -0.55 8.37 9.05 1iznD1 LEU 177 HA 0.20 0.33 1.10 -0.75 4.35 5.22 1iznD1 LEU 177 HB2 0.23 0.03 0.19 -0.04 1.64 2.05 1iznD1 LEU 177 HB3 0.20 -0.01 0.07 -0.04 1.64 1.86 1iznD1 LEU 177 HG 0.18 -0.10 -0.45 -0.04 1.64 1.24 1iznD1 LEU 177 HD13 0.39 -0.00 -0.08 -0.04 0.93 1.20 1iznD1 LEU 177 HD23 0.20 0.01 0.02 -0.04 0.89 1.07 1iznD1 GLN 178 H 0.13 0.63 0.35 -0.55 8.47 9.03 1iznD1 GLN 178 HA 0.10 0.32 0.87 -0.75 4.36 4.89 1iznD1 GLN 178 HB2 0.06 0.01 0.07 -0.04 2.15 2.26 1iznD1 GLN 178 HB3 0.11 0.02 -0.04 -0.04 2.02 2.06 1iznD1 GLN 178 HG2 0.10 -0.02 -0.06 -0.04 2.40 2.38 1iznD1 GLN 178 HG3 0.05 0.00 -0.12 -0.04 2.39 2.29 1iznD1 GLN 178 HE21 -0.02 -0.00 -0.09 -0.04 6.97 6.81 1iznD1 GLN 178 HE22 0.02 0.01 -0.10 -0.04 7.69 7.58 1iznD1 THR 179 H 0.06 0.60 0.41 -0.55 8.28 8.80 1iznD1 THR 179 HA 0.04 0.20 0.83 -0.75 4.39 4.71 1iznD1 THR 179 HB 0.05 0.01 -0.13 -0.04 4.32 4.21 1iznD1 THR 179 HG23 0.04 0.00 -0.06 -0.04 1.22 1.17 1iznD1 ASN 180 H 0.03 0.29 0.07 -0.55 8.53 8.37 1iznD1 ASN 180 HA 0.02 0.43 0.93 -0.75 4.76 5.39 1iznD1 ASN 180 HB2 0.02 0.00 0.21 -0.04 2.88 3.06 1iznD1 ASN 180 HB3 0.01 -0.01 0.11 -0.04 2.79 2.86 1iznD1 ASN 180 HD21 0.01 -0.02 -0.06 -0.04 7.03 6.93 1iznD1 ASN 180 HD22 0.01 -0.00 -0.03 -0.04 7.74 7.68 1iznD1 LYS 181 H 0.02 0.29 -0.09 -0.55 8.42 8.09 1iznD1 LYS 181 HA 0.02 0.18 0.86 -0.75 4.32 4.63 1iznD1 LYS 181 HB2 0.02 -0.00 0.02 -0.04 1.87 1.87 1iznD1 LYS 181 HB3 0.02 -0.10 0.03 -0.04 1.79 1.70 1iznD1 LYS 181 HG2 0.02 0.05 0.00 -0.04 1.46 1.49 1iznD1 LYS 181 HG3 0.02 0.01 -0.13 -0.04 1.46 1.33 1iznD1 LYS 181 HD2 0.02 0.03 -0.06 -0.04 1.69 1.64 1iznD1 LYS 181 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 1iznD1 LYS 181 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1iznD1 LYS 181 HE3 0.02 0.03 -0.13 -0.04 2.99 2.87 1iznD1 THR 182 H 0.01 0.15 0.15 -0.55 8.28 8.05 1iznD1 THR 182 HA 0.01 0.12 0.36 -0.75 4.39 4.13 1iznD1 THR 182 HB 0.01 -0.11 0.17 -0.04 4.32 4.35 1iznD1 THR 182 HG23 0.01 0.02 -0.04 -0.04 1.22 1.17 1iznD1 GLY 183 H 0.01 0.04 -0.03 -0.55 8.43 7.91 1iznD1 GLY 183 HA2 0.01 0.07 0.30 -0.51 4.01 3.88 1iznD1 GLY 183 HA3 0.01 0.00 0.26 -0.51 4.01 3.77 1iznD1 SER 184 H 0.02 -0.06 -0.37 -0.55 8.46 7.50 1iznD1 SER 184 HA 0.02 0.18 0.69 -0.75 4.49 4.62 1iznD1 SER 184 HB2 0.02 -0.06 -0.06 -0.04 3.95 3.80 1iznD1 SER 184 HB3 0.02 -0.04 -0.11 -0.04 3.93 3.77 1iznD1 GLY 185 H 0.02 0.56 -0.13 -0.55 8.43 8.33 1iznD1 GLY 185 HA2 0.01 0.02 0.31 -0.51 4.01 3.84 1iznD1 GLY 185 HA3 0.01 0.02 0.54 -0.51 4.01 4.07 1iznD1 THR 186 H 0.02 0.15 0.21 -0.55 8.28 8.11 1iznD1 THR 186 HA 0.02 0.19 0.89 -0.75 4.39 4.74 1iznD1 THR 186 HB 0.02 -0.00 0.21 -0.04 4.32 4.50 1iznD1 THR 186 HG23 0.02 -0.01 -0.14 -0.04 1.22 1.05 1iznD1 MET 187 H 0.04 0.55 0.29 -0.55 8.47 8.80 1iznD1 MET 187 HA 0.04 0.18 0.91 -0.75 4.52 4.89 1iznD1 MET 187 HB2 0.04 0.08 -0.18 -0.04 2.15 2.04 1iznD1 MET 187 HB3 0.05 -0.08 0.10 -0.04 2.03 2.06 1iznD1 MET 187 HG2 0.07 -0.04 -0.34 -0.04 2.63 2.28 1iznD1 MET 187 HG3 0.04 0.06 -0.05 -0.04 2.56 2.57 1iznD1 MET 187 HE3 0.07 0.01 -0.09 -0.04 2.10 2.04 1iznD1 ASN 188 H 0.05 0.26 0.11 -0.55 8.53 8.40 1iznD1 ASN 188 HA 0.10 0.27 1.16 -0.75 4.76 5.54 1iznD1 ASN 188 HB2 0.06 -0.04 -0.07 -0.04 2.88 2.78 1iznD1 ASN 188 HB3 0.06 -0.01 0.14 -0.04 2.79 2.93 1iznD1 ASN 188 HD21 0.08 -0.02 -0.08 -0.04 7.03 6.98 1iznD1 ASN 188 HD22 0.06 -0.02 -0.06 -0.04 7.74 7.67 1iznD1 LEU 189 H 0.14 0.77 0.26 -0.55 8.37 8.99 1iznD1 LEU 189 HA 0.01 0.15 0.94 -0.75 4.35 4.69 1iznD1 LEU 189 HB2 0.08 -0.01 -0.04 -0.04 1.64 1.63 1iznD1 LEU 189 HB3 0.17 -0.04 0.17 -0.04 1.64 1.90 1iznD1 LEU 189 HG 0.05 -0.01 -0.12 -0.04 1.64 1.51 1iznD1 LEU 189 HD13 -0.20 0.01 0.06 -0.04 0.93 0.75 1iznD1 LEU 189 HD23 0.16 -0.00 -0.07 -0.04 0.89 0.94 1iznD1 GLY 190 H -0.00 0.25 0.17 -0.55 8.43 8.29 1iznD1 GLY 190 HA2 0.09 0.41 1.00 -0.51 4.01 5.00 1iznD1 GLY 190 HA3 0.28 -0.08 0.36 -0.51 4.01 4.06 1iznD1 GLY 191 H -1.19 0.26 0.21 -0.55 8.43 7.16 1iznD1 GLY 191 HA2 -0.38 0.00 0.34 -0.51 4.01 3.45 1iznD1 GLY 191 HA3 -0.25 0.22 1.02 -0.51 4.01 4.50 1iznD1 SER 192 H -0.19 0.32 0.27 -0.55 8.46 8.32 1iznD1 SER 192 HA -0.27 0.08 0.76 -0.75 4.49 4.31 1iznD1 SER 192 HB2 -0.21 0.10 -0.03 -0.04 3.95 3.77 1iznD1 SER 192 HB3 -0.31 -0.00 -0.19 -0.04 3.93 3.38 1iznD1 LEU 193 H -0.19 0.52 0.40 -0.55 8.37 8.55 1iznD1 LEU 193 HA -0.08 0.18 0.94 -0.75 4.35 4.63 1iznD1 LEU 193 HB2 -0.12 -0.03 0.11 -0.04 1.64 1.56 1iznD1 LEU 193 HB3 -0.07 0.03 0.06 -0.04 1.64 1.62 1iznD1 LEU 193 HG -0.03 -0.04 -0.22 -0.04 1.64 1.31 1iznD1 LEU 193 HD13 -0.04 -0.00 -0.11 -0.04 0.93 0.74 1iznD1 LEU 193 HD23 -0.05 0.06 0.06 -0.04 0.89 0.91 1iznD1 THR 194 H -0.05 0.23 0.24 -0.55 8.28 8.15 1iznD1 THR 194 HA -0.05 0.33 1.28 -0.75 4.39 5.20 1iznD1 THR 194 HB -0.03 -0.04 0.10 -0.04 4.32 4.32 1iznD1 THR 194 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.08 1iznD1 ARG 195 H -0.01 0.74 0.47 -0.55 8.46 9.10 1iznD1 ARG 195 HA -0.00 0.15 0.85 -0.75 4.34 4.59 1iznD1 ARG 195 HB2 -0.00 0.02 -0.08 -0.04 1.90 1.80 1iznD1 ARG 195 HB3 0.02 -0.03 0.03 -0.04 1.80 1.78 1iznD1 ARG 195 HG2 0.02 0.03 -0.02 -0.04 1.67 1.65 1iznD1 ARG 195 HG3 0.01 0.02 0.14 -0.04 1.67 1.80 1iznD1 ARG 195 HD2 0.03 -0.02 -0.03 -0.04 3.22 3.16 1iznD1 ARG 195 HD3 0.02 0.00 -0.04 -0.04 3.22 3.16 1iznD1 GLN 196 H 0.01 0.28 0.26 -0.55 8.47 8.48 1iznD1 GLN 196 HA 0.02 0.30 1.03 -0.75 4.36 4.96 1iznD1 GLN 196 HB2 0.02 0.01 -0.15 -0.04 2.15 1.98 1iznD1 GLN 196 HB3 0.02 -0.04 0.05 -0.04 2.02 2.01 1iznD1 GLN 196 HG2 0.02 -0.01 -0.09 -0.04 2.40 2.28 1iznD1 GLN 196 HG3 0.02 0.06 0.00 -0.04 2.39 2.43 1iznD1 GLN 196 HE21 0.02 -0.01 -0.06 -0.04 6.97 6.88 1iznD1 GLN 196 HE22 0.03 0.01 -0.06 -0.04 7.69 7.62 1iznD1 MET 197 H 0.01 0.64 0.43 -0.55 8.47 9.00 1iznD1 MET 197 HA 0.02 0.12 0.63 -0.75 4.52 4.54 1iznD1 MET 197 HB2 0.01 0.00 0.12 -0.04 2.15 2.24 1iznD1 MET 197 HB3 0.01 0.09 0.00 -0.04 2.03 2.10 1iznD1 MET 197 HG2 0.01 0.00 -0.01 -0.04 2.63 2.60 1iznD1 MET 197 HG3 -0.00 -0.03 -0.12 -0.04 2.56 2.36 1iznD1 MET 197 HE3 -0.01 -0.02 -0.04 -0.04 2.10 1.99 1iznD1 GLU 198 H 0.02 0.30 0.25 -0.55 8.60 8.62 1iznD1 GLU 198 HA -0.07 0.31 1.07 -0.75 4.29 4.84 1iznD1 GLU 198 HB2 0.08 -0.03 0.09 -0.04 2.09 2.18 1iznD1 GLU 198 HB3 0.06 0.01 0.03 -0.04 1.99 2.05 1iznD1 GLU 198 HG2 0.00 -0.01 0.09 -0.04 2.34 2.38 1iznD1 GLU 198 HG3 0.02 -0.04 -0.46 -0.04 2.34 1.82 1iznD1 LYS 199 H -0.13 0.67 0.39 -0.55 8.42 8.79 1iznD1 LYS 199 HA 0.06 0.10 0.78 -0.75 4.32 4.51 1iznD1 LYS 199 HB2 0.01 0.06 -0.15 -0.04 1.87 1.75 1iznD1 LYS 199 HB3 0.00 -0.05 -0.04 -0.04 1.79 1.66 1iznD1 LYS 199 HG2 0.05 0.07 -0.33 -0.04 1.46 1.21 1iznD1 LYS 199 HG3 0.04 -0.03 0.14 -0.04 1.46 1.57 1iznD1 LYS 199 HD2 -0.02 -0.05 -0.08 -0.04 1.69 1.51 1iznD1 LYS 199 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1iznD1 LYS 199 HE2 0.02 0.01 0.04 -0.04 2.99 3.02 1iznD1 LYS 199 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1iznD1 ASP 200 H 0.10 0.18 0.23 -0.55 8.40 8.37 1iznD1 ASP 200 HA 0.17 0.21 0.94 -0.75 4.63 5.20 1iznD1 ASP 200 HB2 0.09 -0.01 0.16 -0.04 2.71 2.90 1iznD1 ASP 200 HB3 0.09 0.02 0.01 -0.04 2.70 2.79 1iznD1 GLU 201 H 0.19 0.56 0.37 -0.55 8.60 9.17 1iznD1 GLU 201 HA 0.08 0.14 0.81 -0.75 4.29 4.56 1iznD1 GLU 201 HB2 0.11 -0.02 -0.37 -0.04 2.09 1.78 1iznD1 GLU 201 HB3 0.21 -0.01 -0.13 -0.04 1.99 2.03 1iznD1 GLU 201 HG2 0.01 0.09 0.06 -0.04 2.34 2.46 1iznD1 GLU 201 HG3 0.01 0.02 0.10 -0.04 2.34 2.43 1iznD1 THR 202 H 0.05 0.13 0.17 -0.55 8.28 8.07 1iznD1 THR 202 HA 0.05 0.28 0.77 -0.75 4.39 4.73 1iznD1 THR 202 HB 0.02 -0.06 0.12 -0.04 4.32 4.36 1iznD1 THR 202 HG23 0.01 0.03 -0.12 -0.04 1.22 1.10 1iznD1 VAL 203 H 0.03 0.40 -0.17 -0.55 8.24 7.95 1iznD1 VAL 203 HA 0.01 0.38 0.88 -0.75 4.13 4.65 1iznD1 VAL 203 HB -0.03 -0.10 -0.03 -0.04 2.12 1.91 1iznD1 VAL 203 HG13 -0.27 -0.01 -0.12 -0.04 0.97 0.53 1iznD1 VAL 203 HG23 0.13 0.02 -0.29 -0.04 0.95 0.77 1iznD1 SER 204 H -0.02 0.55 -0.05 -0.55 8.46 8.39 1iznD1 SER 204 HA -0.02 0.19 0.65 -0.75 4.49 4.56 1iznD1 SER 204 HB2 -0.01 -0.08 0.12 -0.04 3.95 3.95 1iznD1 SER 204 HB3 -0.00 0.16 -0.19 -0.04 3.93 3.86 1iznD1 ASP 205 H -0.01 0.20 0.11 -0.55 8.40 8.15 1iznD1 ASP 205 HA -0.02 0.09 0.38 -0.75 4.63 4.33 1iznD1 ASP 205 HB2 -0.01 -0.01 0.07 -0.04 2.71 2.73 1iznD1 ASP 205 HB3 -0.01 0.06 0.03 -0.04 2.70 2.74 1iznD1 SER 206 H -0.01 0.03 -0.18 -0.55 8.46 7.75 1iznD1 SER 206 HA -0.01 0.19 0.66 -0.75 4.49 4.57 1iznD1 SER 206 HB2 -0.01 0.05 0.07 -0.04 3.95 4.02 1iznD1 SER 206 HB3 -0.01 -0.00 0.04 -0.04 3.93 3.92 1iznD1 SER 207 H -0.01 -0.02 -0.59 -0.55 8.46 7.29 1iznD1 SER 207 HA -0.02 0.19 0.75 -0.75 4.49 4.66 1iznD1 SER 207 HB2 -0.01 0.02 -0.19 -0.04 3.95 3.73 1iznD1 SER 207 HB3 -0.01 -0.08 0.06 -0.04 3.93 3.87 1iznD1 PRO 208 HA -0.06 0.11 0.51 -0.51 4.44 4.48 1iznD1 PRO 208 HB2 0.01 -0.12 0.10 -0.04 2.28 2.23 1iznD1 PRO 208 HB3 -0.02 0.14 0.09 -0.04 2.02 2.19 1iznD1 PRO 208 HG2 0.01 -0.23 -0.04 -0.04 2.03 1.73 1iznD1 PRO 208 HG3 -0.00 0.15 0.01 -0.04 2.03 2.15 1iznD1 PRO 208 HD2 -0.01 0.15 -0.12 -0.04 3.68 3.66 1iznD1 PRO 208 HD3 -0.01 0.32 -0.40 -0.04 3.65 3.52 1iznD1 HIS 209 H -0.02 0.18 0.10 -0.55 8.41 8.12 1iznD1 HIS 209 HA 0.23 0.12 0.30 -0.75 4.63 4.52 1iznD1 HIS 209 HB2 0.17 -0.02 0.08 -0.04 3.26 3.44 1iznD1 HIS 209 HB3 0.37 0.05 -0.11 -0.04 3.20 3.47 1iznD1 HIS 209 HD2 0.11 0.01 -0.02 -0.04 6.97 7.03 1iznD1 HIS 209 HE1 0.04 0.02 -0.11 -0.04 7.75 7.65 1iznD1 ILE 210 H 0.15 0.11 -0.22 -0.55 8.25 7.74 1iznD1 ILE 210 HA 0.14 0.08 0.33 -0.75 4.18 3.97 1iznD1 ILE 210 HB 0.03 0.01 -0.01 -0.04 1.89 1.89 1iznD1 ILE 210 HG12 0.13 0.03 -0.05 -0.04 1.49 1.56 1iznD1 ILE 210 HG13 0.12 -0.11 -0.01 -0.04 1.21 1.17 1iznD1 ILE 210 HG23 -0.03 0.03 -0.11 -0.04 0.93 0.78 1iznD1 ILE 210 HD13 0.05 0.05 -0.14 -0.04 0.88 0.80 1iznD1 ALA 211 H 0.01 0.14 -0.35 -0.55 8.40 7.66 1iznD1 ALA 211 HA -0.06 0.05 0.35 -0.75 4.34 3.92 1iznD1 ALA 211 HB3 -0.03 0.04 0.01 -0.04 1.41 1.40 1iznD1 ASN 212 H -0.04 0.47 -0.25 -0.55 8.53 8.16 1iznD1 ASN 212 HA -0.17 0.05 0.30 -0.75 4.76 4.19 1iznD1 ASN 212 HB2 -0.35 0.03 0.01 -0.04 2.88 2.52 1iznD1 ASN 212 HB3 -0.78 -0.04 -0.10 -0.04 2.79 1.83 1iznD1 ASN 212 HD21 0.08 0.32 -0.10 -0.04 7.03 7.29 1iznD1 ASN 212 HD22 0.29 -0.14 -0.21 -0.04 7.74 7.65 1iznD1 ILE 213 H -0.06 0.61 -0.16 -0.55 8.25 8.08 1iznD1 ILE 213 HA -0.13 0.01 0.36 -0.75 4.18 3.67 1iznD1 ILE 213 HB 0.13 0.07 0.07 -0.04 1.89 2.11 1iznD1 ILE 213 HG12 0.08 -0.04 -0.10 -0.04 1.49 1.38 1iznD1 ILE 213 HG13 0.09 0.12 -0.01 -0.04 1.21 1.37 1iznD1 ILE 213 HG23 0.09 -0.01 -0.18 -0.04 0.93 0.78 1iznD1 ILE 213 HD13 0.17 -0.04 -0.22 -0.04 0.88 0.76 1iznD1 GLY 214 H -0.04 0.70 -0.17 -0.55 8.43 8.38 1iznD1 GLY 214 HA2 -0.05 -0.02 0.31 -0.51 4.01 3.74 1iznD1 GLY 214 HA3 -0.20 0.09 0.28 -0.51 4.01 3.67 1iznD1 ARG 215 H -0.09 0.60 -0.20 -0.55 8.46 8.23 1iznD1 ARG 215 HA -0.03 0.01 0.38 -0.75 4.34 3.95 1iznD1 ARG 215 HB2 -0.06 0.13 0.11 -0.04 1.90 2.04 1iznD1 ARG 215 HB3 -0.08 0.08 0.04 -0.04 1.80 1.79 1iznD1 ARG 215 HG2 -0.03 -0.03 -0.07 -0.04 1.67 1.50 1iznD1 ARG 215 HG3 -0.01 -0.02 0.03 -0.04 1.67 1.63 1iznD1 ARG 215 HD2 -0.04 -0.00 -0.04 -0.04 3.22 3.09 1iznD1 ARG 215 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.12 1iznD1 LEU 216 H -0.11 0.48 -0.26 -0.55 8.37 7.94 1iznD1 LEU 216 HA -0.05 0.02 0.44 -0.75 4.35 4.00 1iznD1 LEU 216 HB2 -0.10 0.09 0.11 -0.04 1.64 1.70 1iznD1 LEU 216 HB3 -0.06 -0.06 -0.06 -0.04 1.64 1.41 1iznD1 LEU 216 HG -0.19 0.23 0.02 -0.04 1.64 1.67 1iznD1 LEU 216 HD13 -0.18 -0.03 -0.14 -0.04 0.93 0.54 1iznD1 LEU 216 HD23 -0.06 -0.02 -0.09 -0.04 0.89 0.68 1iznD1 VAL 217 H -0.10 0.72 -0.08 -0.55 8.24 8.23 1iznD1 VAL 217 HA -0.23 -0.02 0.34 -0.75 4.13 3.46 1iznD1 VAL 217 HB -0.15 0.11 0.12 -0.04 2.12 2.15 1iznD1 VAL 217 HG13 -0.62 -0.01 -0.20 -0.04 0.97 0.10 1iznD1 VAL 217 HG23 -0.35 0.01 -0.05 -0.04 0.95 0.52 1iznD1 GLU 218 H -0.11 0.74 -0.14 -0.55 8.60 8.54 1iznD1 GLU 218 HA 0.04 -0.00 0.33 -0.75 4.29 3.91 1iznD1 GLU 218 HB2 0.10 0.05 0.08 -0.04 2.09 2.29 1iznD1 GLU 218 HB3 0.04 0.07 0.13 -0.04 1.99 2.19 1iznD1 GLU 218 HG2 0.11 -0.02 -0.22 -0.04 2.34 2.17 1iznD1 GLU 218 HG3 0.17 -0.01 -0.02 -0.04 2.34 2.44 1iznD1 ASP 219 H -0.01 0.62 -0.11 -0.55 8.40 8.36 1iznD1 ASP 219 HA 0.03 0.00 0.40 -0.75 4.63 4.30 1iznD1 ASP 219 HB2 -0.00 0.09 0.14 -0.04 2.71 2.90 1iznD1 ASP 219 HB3 0.01 -0.06 0.00 -0.04 2.70 2.61 1iznD1 MET 220 H 0.01 0.66 -0.24 -0.55 8.47 8.35 1iznD1 MET 220 HA 0.05 -0.02 0.39 -0.75 4.52 4.19 1iznD1 MET 220 HB2 0.05 0.02 0.03 -0.04 2.15 2.20 1iznD1 MET 220 HB3 0.07 0.12 0.16 -0.04 2.03 2.33 1iznD1 MET 220 HG2 0.19 -0.04 -0.12 -0.04 2.63 2.63 1iznD1 MET 220 HG3 0.18 -0.02 -0.31 -0.04 2.56 2.37 1iznD1 MET 220 HE3 0.05 -0.00 -0.22 -0.04 2.10 1.88 1iznD1 GLU 221 H 0.10 0.82 -0.00 -0.55 8.60 8.97 1iznD1 GLU 221 HA 0.27 -0.03 0.38 -0.75 4.29 4.16 1iznD1 GLU 221 HB2 0.11 0.11 0.06 -0.04 2.09 2.33 1iznD1 GLU 221 HB3 0.27 -0.03 -0.05 -0.04 1.99 2.13 1iznD1 GLU 221 HG2 0.56 -0.07 -0.05 -0.04 2.34 2.74 1iznD1 GLU 221 HG3 0.25 0.15 -0.01 -0.04 2.34 2.69 1iznD1 ASN 222 H 0.03 0.61 -0.21 -0.55 8.53 8.42 1iznD1 ASN 222 HA 0.03 0.02 0.44 -0.75 4.76 4.50 1iznD1 ASN 222 HB2 0.04 0.11 0.14 -0.04 2.88 3.13 1iznD1 ASN 222 HB3 0.05 -0.06 -0.00 -0.04 2.79 2.73 1iznD1 ASN 222 HD21 0.17 -0.04 -0.06 -0.04 7.03 7.06 1iznD1 ASN 222 HD22 0.07 -0.04 -0.06 -0.04 7.74 7.67 1iznD1 LYS 223 H 0.06 0.53 -0.19 -0.55 8.42 8.27 1iznD1 LYS 223 HA 0.04 0.02 0.49 -0.75 4.32 4.12 1iznD1 LYS 223 HB2 0.04 0.16 0.22 -0.04 1.87 2.26 1iznD1 LYS 223 HB3 0.03 -0.07 0.01 -0.04 1.79 1.72 1iznD1 LYS 223 HG2 0.03 -0.06 0.04 -0.04 1.46 1.42 1iznD1 LYS 223 HG3 0.03 0.09 0.08 -0.04 1.46 1.62 1iznD1 LYS 223 HD2 0.03 0.02 -0.07 -0.04 1.69 1.63 1iznD1 LYS 223 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.62 1iznD1 LYS 223 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 1iznD1 LYS 223 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 1iznD1 ILE 224 H 0.08 0.71 0.03 -0.55 8.25 8.52 1iznD1 ILE 224 HA 0.01 -0.02 0.37 -0.75 4.18 3.79 1iznD1 ILE 224 HB 0.09 0.08 0.07 -0.04 1.89 2.09 1iznD1 ILE 224 HG12 -0.01 -0.04 -0.07 -0.04 1.49 1.33 1iznD1 ILE 224 HG13 0.05 0.11 0.04 -0.04 1.21 1.36 1iznD1 ILE 224 HG23 -0.13 -0.02 -0.11 -0.04 0.93 0.63 1iznD1 ILE 224 HD13 0.02 -0.01 -0.16 -0.04 0.88 0.68 1iznD1 ARG 225 H 0.16 0.60 -0.35 -0.55 8.46 8.32 1iznD1 ARG 225 HA 0.26 -0.01 0.38 -0.75 4.34 4.21 1iznD1 ARG 225 HB2 0.33 0.10 0.10 -0.04 1.90 2.39 1iznD1 ARG 225 HB3 0.13 0.13 0.12 -0.04 1.80 2.14 1iznD1 ARG 225 HG2 0.15 -0.06 -0.16 -0.04 1.67 1.56 1iznD1 ARG 225 HG3 0.32 -0.04 0.02 -0.04 1.67 1.92 1iznD1 ARG 225 HD2 -0.05 0.03 -0.03 -0.04 3.22 3.12 1iznD1 ARG 225 HD3 0.04 0.00 -0.03 -0.04 3.22 3.19 1iznD1 SER 226 H 0.07 0.44 -0.23 -0.55 8.46 8.20 1iznD1 SER 226 HA 0.07 0.02 0.46 -0.75 4.49 4.29 1iznD1 SER 226 HB2 0.05 0.06 0.16 -0.04 3.95 4.18 1iznD1 SER 226 HB3 0.04 0.16 0.21 -0.04 3.93 4.29 1iznD1 THR 227 H 0.03 0.53 -0.04 -0.55 8.28 8.25 1iznD1 THR 227 HA 0.01 0.00 0.42 -0.75 4.39 4.07 1iznD1 THR 227 HB -0.01 0.10 0.09 -0.04 4.32 4.45 1iznD1 THR 227 HG23 -0.01 -0.02 -0.00 -0.04 1.22 1.15 1iznD1 LEU 228 H -0.02 0.60 -0.27 -0.55 8.37 8.13 1iznD1 LEU 228 HA -0.07 -0.01 0.44 -0.75 4.35 3.95 1iznD1 LEU 228 HB2 -0.09 0.17 0.18 -0.04 1.64 1.86 1iznD1 LEU 228 HB3 -0.38 -0.06 -0.05 -0.04 1.64 1.11 1iznD1 LEU 228 HG -0.20 0.11 0.04 -0.04 1.64 1.55 1iznD1 LEU 228 HD13 -0.59 -0.02 -0.12 -0.04 0.93 0.16 1iznD1 LEU 228 HD23 -0.38 -0.02 -0.02 -0.04 0.89 0.43 1iznD1 ASN 229 H 0.03 0.58 -0.11 -0.55 8.53 8.48 1iznD1 ASN 229 HA 0.13 -0.02 0.40 -0.75 4.76 4.52 1iznD1 ASN 229 HB2 0.17 0.05 0.14 -0.04 2.88 3.19 1iznD1 ASN 229 HB3 0.10 0.16 0.18 -0.04 2.79 3.19 1iznD1 ASN 229 HD21 0.11 -0.03 -0.09 -0.04 7.03 6.98 1iznD1 ASN 229 HD22 0.10 0.04 -0.08 -0.04 7.74 7.76 1iznD1 GLU 230 H 0.03 0.48 -0.26 -0.55 8.60 8.31 1iznD1 GLU 230 HA 0.06 0.03 0.41 -0.75 4.29 4.04 1iznD1 GLU 230 HB2 0.02 0.10 0.20 -0.04 2.09 2.37 1iznD1 GLU 230 HB3 0.02 -0.07 0.00 -0.04 1.99 1.90 1iznD1 GLU 230 HG2 0.04 -0.05 0.02 -0.04 2.34 2.31 1iznD1 GLU 230 HG3 0.04 0.23 0.06 -0.04 2.34 2.64 1iznD1 ILE 231 H -0.00 0.75 0.06 -0.55 8.25 8.51 1iznD1 ILE 231 HA -0.03 -0.07 0.55 -0.75 4.18 3.87 1iznD1 ILE 231 HB 0.03 0.07 0.18 -0.04 1.89 2.13 1iznD1 ILE 231 HG12 -0.01 0.22 0.17 -0.04 1.49 1.82 1iznD1 ILE 231 HG13 -0.03 -0.01 0.05 -0.04 1.21 1.18 1iznD1 ILE 231 HG23 -0.11 -0.00 -0.08 -0.04 0.93 0.69 1iznD1 ILE 231 HD13 -0.03 -0.03 0.03 -0.04 0.88 0.81 1iznD1 TYR 232 H 0.03 0.67 0.01 -0.55 8.29 8.44 1iznD1 TYR 232 HA -0.25 0.04 0.45 -0.75 4.56 4.04 1iznD1 TYR 232 HB2 -1.03 0.18 0.13 -0.04 3.06 2.30 1iznD1 TYR 232 HB3 -1.00 -0.02 -0.08 -0.04 2.98 1.84 1iznD1 TYR 232 HD2 -0.25 -0.01 -0.02 -0.04 7.15 6.82 1iznD1 TYR 232 HE2 -0.22 0.06 -0.17 -0.04 6.85 6.48 1iznD1 PHE 233 H -0.35 0.41 -0.04 -0.55 8.34 7.82 1iznD1 PHE 233 HA 0.06 0.11 0.64 -0.75 4.62 4.67 1iznD1 PHE 233 HB2 0.05 0.15 0.07 -0.04 3.15 3.38 1iznD1 PHE 233 HB3 0.05 -0.05 0.12 -0.04 3.06 3.13 1iznD1 PHE 233 HD2 0.07 0.04 -0.03 -0.04 7.28 7.32 1iznD1 PHE 233 HE2 0.06 -0.01 -0.07 -0.04 7.38 7.33 1iznD1 PHE 233 HZ 0.01 -0.00 -0.08 -0.04 7.32 7.21 1iznD1 GLY 234 H 0.05 0.20 -0.41 -0.55 8.43 7.71 1iznD1 GLY 234 HA2 0.07 0.13 0.90 -0.51 4.01 4.60 1iznD1 GLY 234 HA3 0.05 0.10 0.44 -0.51 4.01 4.09 1iznD1 LYS 235 H -0.00 0.44 0.29 -0.55 8.42 8.60 1iznD1 LYS 235 HA -0.01 0.02 0.46 -0.75 4.32 4.04 1iznD1 LYS 235 HB2 -0.02 -0.01 0.16 -0.04 1.87 1.96 1iznD1 LYS 235 HB3 -0.05 0.11 0.25 -0.04 1.79 2.07 1iznD1 LYS 235 HG2 -0.03 0.00 0.03 -0.04 1.46 1.42 1iznD1 LYS 235 HG3 -0.04 0.00 -0.09 -0.04 1.46 1.29 1iznD1 LYS 235 HD2 -0.01 -0.04 0.09 -0.04 1.69 1.69 1iznD1 LYS 235 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.65 1iznD1 LYS 235 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 1iznD1 LYS 235 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 1iznD1 THR 236 H -0.06 0.68 0.13 -0.55 8.28 8.47 1iznD1 THR 236 HA -0.05 0.01 0.42 -0.75 4.39 4.02 1iznD1 THR 236 HB -0.09 -0.04 0.12 -0.04 4.32 4.27 1iznD1 THR 236 HG23 -0.20 0.07 0.10 -0.04 1.22 1.15 1iznD1 LYS 237 H 0.02 0.20 -0.56 -0.55 8.42 7.53 1iznD1 LYS 237 HA 0.03 0.04 0.46 -0.75 4.32 4.09 1iznD1 LYS 237 HB2 0.08 0.03 -0.00 -0.04 1.87 1.94 1iznD1 LYS 237 HB3 0.05 0.20 -0.03 -0.04 1.79 1.97 1iznD1 LYS 237 HG2 0.04 -0.06 -0.13 -0.04 1.46 1.27 1iznD1 LYS 237 HG3 0.05 -0.05 0.03 -0.04 1.46 1.45 1iznD1 LYS 237 HD2 0.04 -0.09 -0.00 -0.04 1.69 1.61 1iznD1 LYS 237 HD3 0.08 0.03 0.05 -0.04 1.68 1.80 1iznD1 LYS 237 HE2 0.07 0.24 0.11 -0.04 2.99 3.36 1iznD1 LYS 237 HE3 0.04 -0.08 -0.04 -0.04 2.99 2.87 1iznD1 ASP 238 H 0.01 0.51 -0.07 -0.55 8.40 8.30 1iznD1 ASP 238 HA 0.01 0.01 0.44 -0.75 4.63 4.33 1iznD1 ASP 238 HB2 0.00 0.11 0.19 -0.04 2.71 2.97 1iznD1 ASP 238 HB3 0.00 -0.06 0.02 -0.04 2.70 2.62 1iznD1 ILE 239 H -0.01 0.55 -0.17 -0.55 8.25 8.06 1iznD1 ILE 239 HA -0.01 0.02 0.46 -0.75 4.18 3.89 1iznD1 ILE 239 HB -0.03 0.12 0.16 -0.04 1.89 2.10 1iznD1 ILE 239 HG12 -0.02 -0.05 0.03 -0.04 1.49 1.40 1iznD1 ILE 239 HG13 -0.02 0.16 0.07 -0.04 1.21 1.38 1iznD1 ILE 239 HG23 -0.02 -0.01 -0.05 -0.04 0.93 0.80 1iznD1 ILE 239 HD13 -0.04 -0.03 -0.05 -0.04 0.88 0.73 1iznD1 VAL 240 H -0.00 0.47 -0.21 -0.55 8.24 7.95 1iznD1 VAL 240 HA -0.00 -0.01 0.45 -0.75 4.13 3.82 1iznD1 VAL 240 HB 0.01 0.17 0.26 -0.04 2.12 2.52 1iznD1 VAL 240 HG13 0.01 -0.03 -0.10 -0.04 0.97 0.81 1iznD1 VAL 240 HG23 -0.00 0.03 0.09 -0.04 0.95 1.03 1iznD1 ASN 241 H 0.00 0.44 -0.22 -0.55 8.53 8.21 1iznD1 ASN 241 HA 0.01 0.10 0.61 -0.75 4.76 4.72 1iznD1 ASN 241 HB2 0.01 0.08 0.14 -0.04 2.88 3.07 1iznD1 ASN 241 HB3 0.01 -0.07 0.14 -0.04 2.79 2.82 1iznD1 ASN 241 HD21 0.02 -0.08 -0.05 -0.04 7.03 6.89 1iznD1 ASN 241 HD22 0.02 -0.03 -0.07 -0.04 7.74 7.62 1iznD1 GLY 242 H -0.00 0.32 -0.46 -0.55 8.43 7.73 1iznD1 GLY 242 HA2 -0.01 0.05 0.62 -0.51 4.01 4.16 1iznD1 GLY 242 HA3 -0.01 -0.03 0.31 -0.51 4.01 3.78 1iznD1 LEU 243 H -0.00 0.27 -0.26 -0.55 8.37 7.83 1iznD1 LEU 243 HA -0.01 0.03 0.60 -0.75 4.35 4.23 1iznD1 LEU 243 HB2 -0.00 0.16 0.21 -0.04 1.64 1.97 1iznD1 LEU 243 HB3 -0.00 -0.09 0.03 -0.04 1.64 1.54 1iznD1 LEU 243 HG -0.01 0.21 0.05 -0.04 1.64 1.85 1iznD1 LEU 243 HD13 -0.01 -0.03 0.02 -0.04 0.93 0.88 1iznD1 LEU 243 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.82 1iznD1 ARG 244 H 0.00 0.38 0.03 -0.55 8.46 8.32 1iznD1 ARG 244 HA 0.00 0.14 0.72 -0.75 4.34 4.45 1iznD1 ARG 244 HB2 0.00 0.01 -0.16 -0.04 1.90 1.71 1iznD1 ARG 244 HB3 0.00 0.00 -0.04 -0.04 1.80 1.73 1iznD1 ARG 244 HG2 0.01 0.02 -0.09 -0.04 1.67 1.57 1iznD1 ARG 244 HG3 0.01 0.00 0.10 -0.04 1.67 1.74 1iznD1 ARG 244 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 1iznD1 ARG 244 HD3 0.01 -0.02 -0.08 -0.04 3.22 3.09 1iznD1 SER 245 H 0.01 0.25 0.15 -0.55 8.46 8.32 1iznD1 SER 245 HA 0.01 0.13 0.78 -0.75 4.49 4.65 1iznD1 SER 245 HB2 0.01 0.13 -0.11 -0.04 3.95 3.94 1iznD1 SER 245 HB3 0.01 -0.03 -0.00 -0.04 3.93 3.86 1iznD1 ILE 246 H 0.01 0.12 0.14 -0.55 8.25 7.96 1iznD1 ILE 246 HA 0.01 0.13 0.60 -0.75 4.18 4.16 1iznD1 ILE 246 HB 0.01 -0.04 0.13 -0.04 1.89 1.96 1iznD1 ILE 246 HG12 0.01 0.03 -0.02 -0.04 1.49 1.47 1iznD1 ILE 246 HG13 0.01 0.00 -0.02 -0.04 1.21 1.16 1iznD1 ILE 246 HG23 0.01 -0.00 -0.11 -0.04 0.93 0.78 1iznD1 ILE 246 HD13 0.01 0.00 -0.00 -0.04 0.88 0.85 1iznD1 ASP 247 H 0.01 0.03 0.03 -0.55 8.40 7.92 1iznD1 ASP 247 HA 0.01 0.07 0.60 -0.75 4.63 4.56 1iznD1 ASP 247 HB2 0.01 0.01 0.03 -0.04 2.71 2.72 1iznD1 ASP 247 HB3 0.01 0.06 0.02 -0.04 2.70 2.75 1iznD1 ALA 248 H 0.01 0.07 0.12 -0.55 8.40 8.05 1iznD1 ALA 248 HA 0.01 0.05 0.34 -0.75 4.34 3.98 1iznD1 ALA 248 HB3 0.01 -0.00 0.06 -0.04 1.41 1.43 1iznD1 ILE 249 H 0.01 0.10 0.14 -0.55 8.25 7.95 1iznD1 ILE 249 HA 0.02 0.15 0.56 -0.75 4.18 4.16 1iznD1 ILE 249 HB 0.02 -0.07 0.11 -0.04 1.89 1.90 1iznD1 ILE 249 HG12 0.01 0.03 -0.02 -0.04 1.49 1.48 1iznD1 ILE 249 HG13 0.01 0.04 0.04 -0.04 1.21 1.26 1iznD1 ILE 249 HG23 0.03 0.02 -0.15 -0.04 0.93 0.78 1iznD1 ILE 249 HD13 0.01 0.00 -0.05 -0.04 0.88 0.81 1iznD1 PRO 250 HA 0.01 -0.04 0.37 -0.51 4.44 4.28 1iznD1 PRO 250 HB2 0.03 -0.00 0.04 -0.04 2.28 2.30 1iznD1 PRO 250 HB3 0.01 0.01 0.07 -0.04 2.02 2.07 1iznD1 PRO 250 HG2 0.02 0.01 0.08 -0.04 2.03 2.11 1iznD1 PRO 250 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 1iznD1 PRO 250 HD2 0.03 0.07 0.18 -0.04 3.68 3.92 1iznD1 PRO 250 HD3 0.02 0.31 0.28 -0.04 3.65 4.21 1iznD1 ASP 251 H 0.01 0.07 0.19 -0.55 8.40 8.12 1iznD1 ASP 251 HA 0.03 0.07 0.33 -0.75 4.63 4.30 1iznD1 ASP 251 HB2 0.00 -0.06 0.11 -0.04 2.71 2.73 1iznD1 ASP 251 HB3 0.01 -0.00 0.03 -0.04 2.70 2.69 1iznD1 ASN 252 H 0.05 0.22 0.15 -0.55 8.53 8.41 1iznD1 ASN 252 HA -0.04 0.22 1.28 -0.75 4.76 5.48 1iznD1 ASN 252 HB2 0.11 0.22 0.04 -0.04 2.88 3.21 1iznD1 ASN 252 HB3 0.25 0.00 0.22 -0.04 2.79 3.22 1iznD1 ASN 252 HD21 -0.53 -0.01 0.03 -0.04 7.03 6.48 1iznD1 ASN 252 HD22 0.01 0.14 0.01 -0.04 7.74 7.86 1iznD1 GLN 253 H -0.05 0.29 0.12 -0.55 8.47 8.28 1iznD1 GLN 253 HA -0.00 0.16 0.58 -0.75 4.36 4.34 1iznD1 GLN 253 HB2 -0.04 0.04 0.04 -0.04 2.15 2.15 1iznD1 GLN 253 HB3 -0.02 0.03 0.09 -0.04 2.02 2.08 1iznD1 GLN 253 HG2 -0.01 0.06 -0.00 -0.04 2.40 2.40 1iznD1 GLN 253 HG3 -0.00 0.04 -0.04 -0.04 2.39 2.35 1iznD1 GLN 253 HE21 -0.02 0.53 0.03 -0.04 6.97 7.47 1iznD1 GLN 253 HE22 -0.03 -0.03 0.05 -0.04 7.69 7.64 1iznD1 LYS 254 H -0.16 0.11 -0.02 -0.55 8.42 7.79 1iznD1 LYS 254 HA -0.11 0.10 0.43 -0.75 4.32 3.99 1iznD1 LYS 254 HB2 -0.63 0.02 0.07 -0.04 1.87 1.29 1iznD1 LYS 254 HB3 -0.24 0.07 0.05 -0.04 1.79 1.63 1iznD1 LYS 254 HG2 -0.13 0.06 0.07 -0.04 1.46 1.41 1iznD1 LYS 254 HG3 -0.17 -0.15 0.16 -0.04 1.46 1.26 1iznD1 LYS 254 HD2 -0.32 0.02 0.05 -0.04 1.69 1.40 1iznD1 LYS 254 HD3 -0.18 0.04 0.03 -0.04 1.68 1.53 1iznD1 LYS 254 HE2 -0.08 0.00 0.04 -0.04 2.99 2.91 1iznD1 LYS 254 HE3 -0.10 0.00 0.08 -0.04 2.99 2.94 1iznD1 TYR 255 H -0.36 0.16 -0.20 -0.55 8.29 7.34 1iznD1 TYR 255 HA 0.00 0.09 0.40 -0.75 4.56 4.29 1iznD1 TYR 255 HB2 0.00 0.10 0.03 -0.04 3.06 3.14 1iznD1 TYR 255 HB3 0.00 0.06 0.05 -0.04 2.98 3.05 1iznD1 TYR 255 HD2 0.00 0.04 0.02 -0.04 7.15 7.17 1iznD1 TYR 255 HE2 0.00 0.04 0.00 -0.04 6.85 6.85 1iznD1 LYS 256 H 0.05 0.10 -0.48 -0.55 8.42 7.54 1iznD1 LYS 256 HA 0.05 0.12 0.57 -0.75 4.32 4.32 1iznD1 LYS 256 HB2 0.02 0.02 0.18 -0.04 1.87 2.05 1iznD1 LYS 256 HB3 0.02 0.01 0.01 -0.04 1.79 1.79 1iznD1 LYS 256 HG2 0.07 0.02 0.03 -0.04 1.46 1.53 1iznD1 LYS 256 HG3 0.03 0.01 0.04 -0.04 1.46 1.50 1iznD1 LYS 256 HD2 0.03 -0.00 0.03 -0.04 1.69 1.70 1iznD1 LYS 256 HD3 0.04 -0.00 0.01 -0.04 1.68 1.69 1iznD1 LYS 256 HE2 0.04 0.01 -0.01 -0.04 2.99 2.99 1iznD1 LYS 256 HE3 0.03 0.01 0.00 -0.04 2.99 2.98 1iznD1 GLN 257 H -0.00 0.74 0.09 -0.55 8.47 8.74 1iznD1 GLN 257 HA 0.00 0.04 0.47 -0.75 4.36 4.11 1iznD1 GLN 257 HB2 -0.02 0.08 0.15 -0.04 2.15 2.32 1iznD1 GLN 257 HB3 -0.02 0.02 0.14 -0.04 2.02 2.12 1iznD1 GLN 257 HG2 -0.00 -0.02 0.08 -0.04 2.40 2.41 1iznD1 GLN 257 HG3 -0.01 -0.01 0.02 -0.04 2.39 2.35 1iznD1 GLN 257 HE21 -0.01 0.01 -0.03 -0.04 6.97 6.90 1iznD1 GLN 257 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.64 1iznD1 LEU 258 H 0.01 0.71 -0.06 -0.55 8.37 8.48 1iznD1 LEU 258 HA 0.01 0.01 0.40 -0.75 4.35 4.02 1iznD1 LEU 258 HB2 0.02 -0.01 0.10 -0.04 1.64 1.71 1iznD1 LEU 258 HB3 0.07 0.05 0.15 -0.04 1.64 1.87 1iznD1 LEU 258 HG 0.05 0.01 -0.26 -0.04 1.64 1.40 1iznD1 LEU 258 HD13 0.02 -0.02 0.03 -0.04 0.93 0.92 1iznD1 LEU 258 HD23 0.09 -0.01 -0.03 -0.04 0.89 0.91 1iznD1 GLN 259 H 0.05 0.40 -0.33 -0.55 8.47 8.04 1iznD1 GLN 259 HA 0.03 -0.00 0.40 -0.75 4.36 4.03 1iznD1 GLN 259 HB2 0.05 0.12 0.19 -0.04 2.15 2.46 1iznD1 GLN 259 HB3 0.03 0.10 0.16 -0.04 2.02 2.27 1iznD1 GLN 259 HG2 0.02 0.01 0.01 -0.04 2.40 2.40 1iznD1 GLN 259 HG3 0.02 -0.03 -0.12 -0.04 2.39 2.21 1iznD1 GLN 259 HE21 0.01 0.01 -0.00 -0.04 6.97 6.94 1iznD1 GLN 259 HE22 0.01 0.00 0.00 -0.04 7.69 7.66 1iznD1 ARG 260 H 0.02 0.45 -0.26 -0.55 8.46 8.11 1iznD1 ARG 260 HA 0.01 0.00 0.44 -0.75 4.34 4.04 1iznD1 ARG 260 HB2 0.01 -0.06 0.09 -0.04 1.90 1.90 1iznD1 ARG 260 HB3 0.01 0.07 0.16 -0.04 1.80 2.01 1iznD1 ARG 260 HG2 0.01 0.67 0.29 -0.04 1.67 2.60 1iznD1 ARG 260 HG3 0.00 -0.05 -0.15 -0.04 1.67 1.43 1iznD1 ARG 260 HD2 0.00 -0.04 0.05 -0.04 3.22 3.19 1iznD1 ARG 260 HD3 0.00 -0.04 0.01 -0.04 3.22 3.16 1iznD1 GLU 261 H 0.01 0.45 -0.15 -0.55 8.60 8.36 1iznD1 GLU 261 HA 0.01 0.00 0.42 -0.75 4.29 3.96 1iznD1 GLU 261 HB2 0.01 0.17 0.22 -0.04 2.09 2.45 1iznD1 GLU 261 HB3 0.01 -0.04 0.02 -0.04 1.99 1.93 1iznD1 GLU 261 HG2 0.00 -0.04 0.04 -0.04 2.34 2.30 1iznD1 GLU 261 HG3 0.00 0.10 0.08 -0.04 2.34 2.48 1iznD1 LEU 262 H 0.01 0.52 -0.04 -0.55 8.37 8.31 1iznD1 LEU 262 HA 0.01 0.03 0.45 -0.75 4.35 4.08 1iznD1 LEU 262 HB2 0.01 0.08 0.10 -0.04 1.64 1.78 1iznD1 LEU 262 HB3 0.01 -0.04 0.05 -0.04 1.64 1.62 1iznD1 LEU 262 HG 0.02 0.13 0.07 -0.04 1.64 1.81 1iznD1 LEU 262 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.84 1iznD1 LEU 262 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.84 1iznD1 SER 263 H 0.01 0.53 -0.25 -0.55 8.46 8.20 1iznD1 SER 263 HA 0.01 0.02 0.48 -0.75 4.49 4.25 1iznD1 SER 263 HB2 0.01 -0.08 0.06 -0.04 3.95 3.89 1iznD1 SER 263 HB3 0.01 0.13 0.15 -0.04 3.93 4.17 1iznD1 GLN 264 H 0.01 0.52 -0.00 -0.55 8.47 8.45 1iznD1 GLN 264 HA 0.00 -0.01 0.47 -0.75 4.36 4.07 1iznD1 GLN 264 HB2 0.00 -0.05 0.11 -0.04 2.15 2.18 1iznD1 GLN 264 HB3 0.00 0.02 0.15 -0.04 2.02 2.15 1iznD1 GLN 264 HG2 0.00 0.27 0.15 -0.04 2.40 2.78 1iznD1 GLN 264 HG3 0.00 -0.04 -0.10 -0.04 2.39 2.21 1iznD1 GLN 264 HE21 0.00 -0.07 -0.00 -0.04 6.97 6.86 1iznD1 GLN 264 HE22 0.00 0.06 0.08 -0.04 7.69 7.78 1iznD1 VAL 265 H 0.00 0.30 -0.61 -0.55 8.24 7.38 1iznD1 VAL 265 HA 0.00 0.04 0.39 -0.75 4.13 3.81 1iznD1 VAL 265 HB 0.00 0.18 0.09 -0.04 2.12 2.34 1iznD1 VAL 265 HG13 0.00 -0.02 -0.02 -0.04 0.97 0.89 1iznD1 VAL 265 HG23 0.00 0.03 0.07 -0.04 0.95 1.02 1iznD1 LEU 266 H 0.00 0.41 -0.15 -0.55 8.37 8.09 1iznD1 LEU 266 HA 0.00 0.11 0.67 -0.75 4.35 4.38 1iznD1 LEU 266 HB2 0.00 0.15 0.17 -0.04 1.64 1.92 1iznD1 LEU 266 HB3 0.00 -0.03 0.03 -0.04 1.64 1.60 1iznD1 LEU 266 HG 0.00 0.01 -0.00 -0.04 1.64 1.61 1iznD1 LEU 266 HD13 0.00 -0.01 0.02 -0.04 0.93 0.91 1iznD1 LEU 266 HD23 0.00 -0.00 0.02 -0.04 0.89 0.87 1iznD1 THR 267 H 0.00 0.27 -0.06 -0.55 8.28 7.95 1iznD1 THR 267 HA 0.00 0.05 0.45 -0.75 4.39 4.14 1iznD1 THR 267 HB 0.00 0.03 0.22 -0.04 4.32 4.53 1iznD1 THR 267 HG23 0.00 -0.00 -0.08 -0.04 1.22 1.10 1iznD1 GLN 268 H 0.00 0.64 -0.02 -0.55 8.47 8.55 1iznD1 GLN 268 HA 0.00 0.06 0.40 -0.75 4.36 4.08 1iznD1 GLN 268 HB2 0.00 0.15 0.12 -0.04 2.15 2.38 1iznD1 GLN 268 HB3 0.00 -0.03 0.03 -0.04 2.02 1.98 1iznD1 GLN 268 HG2 0.00 -0.06 0.03 -0.04 2.40 2.33 1iznD1 GLN 268 HG3 0.00 -0.02 0.05 -0.04 2.39 2.39 1iznD1 GLN 268 HE21 0.00 -0.06 0.03 -0.04 6.97 6.90 1iznD1 GLN 268 HE22 0.00 -0.03 0.00 -0.04 7.69 7.63 1iznD1 ARG 269 H 0.00 0.01 -1.04 -0.55 8.46 6.87 1iznD1 ARG 269 HA 0.00 -0.01 0.49 -0.75 4.34 4.07 1iznD1 ARG 269 HB2 0.00 0.19 0.27 -0.04 1.90 2.31 1iznD1 ARG 269 HB3 0.00 0.17 0.17 -0.04 1.80 2.10 1iznD1 ARG 269 HG2 0.00 -0.07 0.02 -0.04 1.67 1.58 1iznD1 ARG 269 HG3 0.00 -0.04 -0.02 -0.04 1.67 1.57 1iznD1 ARG 269 HD2 0.00 -0.00 0.03 -0.04 3.22 3.21 1iznD1 ARG 269 HD3 0.00 -0.08 0.03 -0.04 3.22 3.13 1iznD1 GLN 270 H 0.00 0.37 -0.07 -0.55 8.47 8.22 1iznD1 GLN 270 HA 0.00 0.05 0.73 -0.75 4.36 4.39 1iznD1 GLN 270 HB2 0.00 0.07 0.09 -0.04 2.15 2.27 1iznD1 GLN 270 HB3 0.00 -0.08 0.11 -0.04 2.02 2.01 1iznD1 GLN 270 HG2 0.00 -0.06 -0.01 -0.04 2.40 2.28 1iznD1 GLN 270 HG3 0.00 -0.04 -0.06 -0.04 2.39 2.26 1iznD1 GLN 270 HE21 0.00 -0.04 -0.01 -0.04 6.97 6.88 1iznD1 GLN 270 HE22 0.00 -0.03 -0.00 -0.04 7.69 7.61 1iznD1 ILE 271 H 0.00 0.04 0.06 -0.55 8.25 7.80 1iznD1 ILE 271 HA 0.00 0.28 0.64 -0.75 4.18 4.34 1iznD1 ILE 271 HB 0.00 -0.03 0.09 -0.04 1.89 1.91 1iznD1 ILE 271 HG12 0.00 0.11 -0.15 -0.04 1.49 1.41 1iznD1 ILE 271 HG13 0.00 -0.05 -0.01 -0.04 1.21 1.11 1iznD1 ILE 271 HG23 0.00 0.00 0.03 -0.04 0.93 0.92 1iznD1 ILE 271 HD13 0.00 -0.01 0.01 -0.04 0.88 0.84