============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TRP 7 1.040 -2.021 21.896 12.137 -99.200 -91.000 TRP6 7 1.020 -2.357 22.645 9.907 -99.200 -91.000 HIS 12 0.900 11.705 22.922 10.529 -99.200 -91.000 TRP 14 1.040 4.671 28.755 4.196 -99.200 -91.000 TRP6 14 1.020 4.092 27.470 2.280 -99.200 -91.000 HIS 24 0.900 11.142 28.197 -2.043 -99.200 -91.000 PHE 33 1.000 1.276 27.630 -15.635 -99.200 -91.000 HIS 36 0.900 -0.646 17.430 -14.215 -99.200 -91.000 PHE 43 1.000 -3.022 30.463 -14.406 -99.200 -91.000 PHE 46 1.000 0.781 33.667 -15.786 -99.200 -91.000 HIS 48 0.900 2.985 35.873 -23.638 -99.200 -91.000 HIS 64 0.900 -1.052 33.858 -10.454 -99.200 -91.000 HIS 81 0.900 -8.710 26.705 14.399 -99.200 -91.000 HIS 82 0.900 -8.457 26.012 6.475 -99.200 -91.000 HIS 97 0.900 -10.117 33.020 -11.322 -99.200 -91.000 TYR 103 0.840 -7.422 22.080 -14.360 -99.200 -91.000 PHE 106 1.000 -3.771 17.718 -12.621 -99.200 -91.000 HIS 113 0.900 9.312 17.501 -8.447 -99.200 -91.000 HIS 116 0.900 12.223 14.727 -1.595 -99.200 -91.000 HIS 119 0.900 13.581 24.276 1.131 -99.200 -91.000 PHE 123 1.000 8.380 17.955 1.884 -99.200 -91.000 PHE 138 1.000 -6.060 25.247 -0.436 -99.200 -91.000 TYR 146 0.840 -14.178 25.112 -6.007 -99.200 -91.000 TYR 151 0.840 -16.557 24.618 -10.448 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ircA1 VAL 1 HA 0.10 -0.09 0.22 -0.75 4.13 3.60 1ircA1 VAL 1 HB 0.03 -0.01 0.03 -0.04 2.12 2.14 1ircA1 VAL 1 HG13 0.04 -0.00 -0.21 -0.04 0.97 0.75 1ircA1 VAL 1 HG23 0.09 0.01 0.02 -0.04 0.95 1.03 1ircA1 LEU 2 H 0.16 0.12 0.07 -0.55 8.37 8.17 1ircA1 LEU 2 HA -0.17 0.17 0.84 -0.75 4.35 4.44 1ircA1 LEU 2 HB2 -1.07 0.00 0.04 -0.04 1.64 0.57 1ircA1 LEU 2 HB3 -0.92 -0.01 -0.04 -0.04 1.64 0.62 1ircA1 LEU 2 HG -0.42 0.01 -0.03 -0.04 1.64 1.16 1ircA1 LEU 2 HD13 -0.26 -0.01 -0.27 -0.04 0.93 0.34 1ircA1 LEU 2 HD23 -1.40 -0.01 -0.07 -0.04 0.89 -0.63 1ircA1 SER 3 H -0.10 0.11 0.15 -0.55 8.46 8.07 1ircA1 SER 3 HA 0.06 0.21 0.59 -0.75 4.49 4.60 1ircA1 SER 3 HB2 0.02 0.01 0.14 -0.04 3.95 4.07 1ircA1 SER 3 HB3 -0.01 0.14 0.13 -0.04 3.93 4.14 1ircA1 GLU 4 H 0.10 0.21 0.18 -0.55 8.60 8.55 1ircA1 GLU 4 HA 0.30 0.16 0.36 -0.75 4.29 4.35 1ircA1 GLU 4 HB2 0.11 0.08 0.15 -0.04 2.09 2.39 1ircA1 GLU 4 HB3 0.08 -0.02 0.10 -0.04 1.99 2.11 1ircA1 GLU 4 HG2 0.07 0.04 -0.01 -0.04 2.34 2.40 1ircA1 GLU 4 HG3 0.11 -0.05 -0.07 -0.04 2.34 2.28 1ircA1 GLY 5 H 0.05 0.11 -0.09 -0.55 8.43 7.96 1ircA1 GLY 5 HA2 0.05 0.12 0.43 -0.51 4.01 4.10 1ircA1 GLY 5 HA3 0.02 0.07 0.28 -0.51 4.01 3.87 1ircA1 GLU 6 H -0.02 0.17 -0.53 -0.55 8.60 7.68 1ircA1 GLU 6 HA -0.06 0.07 0.54 -0.75 4.29 4.08 1ircA1 GLU 6 HB2 -0.26 0.15 0.11 -0.04 2.09 2.05 1ircA1 GLU 6 HB3 -0.32 0.03 -0.05 -0.04 1.99 1.61 1ircA1 GLU 6 HG2 -0.11 0.03 0.03 -0.04 2.34 2.25 1ircA1 GLU 6 HG3 -0.08 -0.09 -0.02 -0.04 2.34 2.11 1ircA1 TRP 7 H 0.07 0.50 -0.03 -0.55 7.97 7.96 1ircA1 TRP 7 HA 0.03 0.05 0.51 -0.75 4.62 4.46 1ircA1 TRP 7 HB2 0.02 0.07 0.16 -0.04 3.23 3.45 1ircA1 TRP 7 HB3 0.02 0.02 0.02 -0.04 3.23 3.26 1ircA1 TRP 7 HD1 0.02 0.01 -0.23 -0.04 7.22 6.98 1ircA1 TRP 7 HE1 0.03 0.05 -0.04 -0.04 10.20 10.19 1ircA1 TRP 7 HE3 0.00 -0.02 0.10 -0.04 7.59 7.63 1ircA1 TRP 7 HZ2 0.04 0.03 -0.15 -0.04 7.44 7.31 1ircA1 TRP 7 HZ3 -0.03 -0.00 0.08 -0.04 7.13 7.14 1ircA1 TRP 7 HH2 0.06 0.00 0.03 -0.04 7.19 7.24 1ircA1 GLN 8 H 0.19 0.43 -0.36 -0.55 8.47 8.18 1ircA1 GLN 8 HA 0.18 0.05 0.27 -0.75 4.36 4.11 1ircA1 GLN 8 HB2 0.09 0.11 0.12 -0.04 2.15 2.43 1ircA1 GLN 8 HB3 0.09 -0.01 -0.03 -0.04 2.02 2.03 1ircA1 GLN 8 HG2 0.11 -0.01 -0.01 -0.04 2.40 2.46 1ircA1 GLN 8 HG3 0.13 0.15 0.03 -0.04 2.39 2.65 1ircA1 GLN 8 HE21 0.05 -0.01 -0.04 -0.04 6.97 6.93 1ircA1 GLN 8 HE22 0.07 -0.00 -0.07 -0.04 7.69 7.65 1ircA1 LEU 9 H 0.08 0.35 -0.14 -0.55 8.37 8.11 1ircA1 LEU 9 HA 0.15 0.05 0.48 -0.75 4.35 4.27 1ircA1 LEU 9 HB2 0.04 0.10 0.19 -0.04 1.64 1.93 1ircA1 LEU 9 HB3 0.09 -0.05 0.13 -0.04 1.64 1.77 1ircA1 LEU 9 HG 0.03 0.10 0.14 -0.04 1.64 1.88 1ircA1 LEU 9 HD13 -0.01 -0.04 -0.09 -0.04 0.93 0.74 1ircA1 LEU 9 HD23 -0.01 -0.01 0.04 -0.04 0.89 0.87 1ircA1 VAL 10 H 0.13 0.45 -0.34 -0.55 8.24 7.92 1ircA1 VAL 10 HA 0.20 0.01 0.16 -0.75 4.13 3.75 1ircA1 VAL 10 HB 0.24 0.17 0.20 -0.04 2.12 2.69 1ircA1 VAL 10 HG13 0.23 -0.02 -0.16 -0.04 0.97 0.99 1ircA1 VAL 10 HG23 -0.04 -0.02 -0.09 -0.04 0.95 0.76 1ircA1 LEU 11 H 0.24 0.62 -0.11 -0.55 8.37 8.58 1ircA1 LEU 11 HA 0.25 0.06 0.74 -0.75 4.35 4.64 1ircA1 LEU 11 HB2 0.16 0.03 0.06 -0.04 1.64 1.85 1ircA1 LEU 11 HB3 0.13 -0.03 0.06 -0.04 1.64 1.76 1ircA1 LEU 11 HG 0.26 -0.02 -0.09 -0.04 1.64 1.75 1ircA1 LEU 11 HD13 0.05 0.02 -0.05 -0.04 0.93 0.90 1ircA1 LEU 11 HD23 0.03 -0.01 -0.19 -0.04 0.89 0.69 1ircA1 HIS 12 H 0.25 0.78 -0.07 -0.55 8.41 8.82 1ircA1 HIS 12 HA 0.06 -0.02 0.44 -0.75 4.63 4.35 1ircA1 HIS 12 HB2 0.07 -0.04 0.10 -0.04 3.26 3.34 1ircA1 HIS 12 HB3 0.08 0.10 0.30 -0.04 3.20 3.63 1ircA1 HIS 12 HD2 0.06 0.11 -0.05 -0.04 6.97 7.05 1ircA1 HIS 12 HE1 0.02 -0.02 0.01 -0.04 7.75 7.71 1ircA1 VAL 13 H 0.20 0.68 -0.10 -0.55 8.24 8.48 1ircA1 VAL 13 HA -0.12 0.04 0.33 -0.75 4.13 3.62 1ircA1 VAL 13 HB 0.21 0.10 0.11 -0.04 2.12 2.50 1ircA1 VAL 13 HG13 -0.05 -0.03 -0.15 -0.04 0.97 0.70 1ircA1 VAL 13 HG23 0.33 0.19 0.04 -0.04 0.95 1.47 1ircA1 TRP 14 H 0.30 0.59 -0.07 -0.55 7.97 8.25 1ircA1 TRP 14 HA -0.12 -0.05 0.38 -0.75 4.62 4.07 1ircA1 TRP 14 HB2 0.00 0.17 0.17 -0.04 3.23 3.53 1ircA1 TRP 14 HB3 -0.04 0.05 0.06 -0.04 3.23 3.27 1ircA1 TRP 14 HD1 -0.05 0.03 -0.10 -0.04 7.22 7.06 1ircA1 TRP 14 HE1 -0.06 0.02 -0.04 -0.04 10.20 10.08 1ircA1 TRP 14 HE3 -0.03 0.06 0.00 -0.04 7.59 7.59 1ircA1 TRP 14 HZ2 -0.07 0.08 0.03 -0.04 7.44 7.44 1ircA1 TRP 14 HZ3 -0.04 0.01 -0.05 -0.04 7.13 7.01 1ircA1 TRP 14 HH2 -0.06 -0.02 -0.03 -0.04 7.19 7.04 1ircA1 ALA 15 H -0.01 0.47 -0.42 -0.55 8.40 7.89 1ircA1 ALA 15 HA -0.10 -0.03 0.28 -0.75 4.34 3.74 1ircA1 ALA 15 HB3 -0.10 0.05 0.09 -0.04 1.41 1.41 1ircA1 LYS 16 H -0.34 0.48 -0.16 -0.55 8.42 7.85 1ircA1 LYS 16 HA -0.24 0.00 0.41 -0.75 4.32 3.74 1ircA1 LYS 16 HB2 -0.88 0.08 0.07 -0.04 1.87 1.10 1ircA1 LYS 16 HB3 -0.66 -0.05 0.02 -0.04 1.79 1.06 1ircA1 LYS 16 HG2 -0.37 0.08 0.18 -0.04 1.46 1.31 1ircA1 LYS 16 HG3 -0.41 -0.02 0.08 -0.04 1.46 1.07 1ircA1 LYS 16 HD2 -0.14 -0.02 0.02 -0.04 1.69 1.51 1ircA1 LYS 16 HD3 -0.18 -0.04 -0.04 -0.04 1.68 1.38 1ircA1 LYS 16 HE2 -0.21 0.06 0.00 -0.04 2.99 2.80 1ircA1 LYS 16 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.87 1ircA1 VAL 17 H -0.69 0.40 -0.12 -0.55 8.24 7.28 1ircA1 VAL 17 HA -1.42 0.01 0.35 -0.75 4.13 2.32 1ircA1 VAL 17 HB -1.53 0.26 0.17 -0.04 2.12 0.99 1ircA1 VAL 17 HG13 -0.97 -0.04 -0.16 -0.04 0.97 -0.24 1ircA1 VAL 17 HG23 -0.85 -0.00 -0.02 -0.04 0.95 0.03 1ircA1 GLU 18 H -0.54 0.51 -0.40 -0.55 8.60 7.63 1ircA1 GLU 18 HA -0.27 -0.05 0.29 -0.75 4.29 3.50 1ircA1 GLU 18 HB2 -0.27 0.17 0.06 -0.04 2.09 2.01 1ircA1 GLU 18 HB3 -0.12 0.00 -0.04 -0.04 1.99 1.79 1ircA1 GLU 18 HG2 -0.03 -0.06 0.03 -0.04 2.34 2.24 1ircA1 GLU 18 HG3 -0.10 -0.03 -0.06 -0.04 2.34 2.11 1ircA1 ALA 19 H -0.23 0.39 -0.53 -0.55 8.40 7.49 1ircA1 ALA 19 HA -0.07 0.06 0.61 -0.75 4.34 4.18 1ircA1 ALA 19 HB3 -0.05 0.03 0.05 -0.04 1.41 1.40 1ircA1 ASP 20 H -0.13 0.49 -0.32 -0.55 8.40 7.89 1ircA1 ASP 20 HA 0.00 0.05 0.39 -0.75 4.63 4.31 1ircA1 ASP 20 HB2 0.04 0.15 0.06 -0.04 2.71 2.91 1ircA1 ASP 20 HB3 0.19 0.05 0.13 -0.04 2.70 3.02 1ircA1 VAL 21 H -0.04 0.24 -0.00 -0.55 8.24 7.88 1ircA1 VAL 21 HA -0.13 0.19 0.43 -0.75 4.13 3.88 1ircA1 VAL 21 HB -0.02 -0.05 0.11 -0.04 2.12 2.12 1ircA1 VAL 21 HG13 -0.01 0.00 -0.05 -0.04 0.97 0.87 1ircA1 VAL 21 HG23 -0.09 0.05 0.01 -0.04 0.95 0.88 1ircA1 ALA 22 H 0.00 0.13 -0.06 -0.55 8.40 7.93 1ircA1 ALA 22 HA 0.00 0.11 0.24 -0.75 4.34 3.94 1ircA1 ALA 22 HB3 -0.00 0.03 -0.01 -0.04 1.41 1.39 1ircA1 GLY 23 H 0.03 0.09 -0.43 -0.55 8.43 7.58 1ircA1 GLY 23 HA2 -0.05 0.07 0.55 -0.51 4.01 4.07 1ircA1 GLY 23 HA3 -0.05 0.09 0.24 -0.51 4.01 3.78 1ircA1 HIS 24 H 0.22 0.66 -0.04 -0.55 8.41 8.71 1ircA1 HIS 24 HA -0.08 0.04 0.46 -0.75 4.63 4.30 1ircA1 HIS 24 HB2 -0.14 0.10 0.22 -0.04 3.26 3.40 1ircA1 HIS 24 HB3 -0.13 -0.07 0.05 -0.04 3.20 3.01 1ircA1 HIS 24 HD2 -0.08 -0.03 -0.08 -0.04 6.97 6.74 1ircA1 HIS 24 HE1 -0.02 -0.00 -0.01 -0.04 7.75 7.67 1ircA1 GLY 25 H 0.04 0.61 -0.26 -0.55 8.43 8.28 1ircA1 GLY 25 HA2 0.01 -0.00 0.24 -0.51 4.01 3.75 1ircA1 GLY 25 HA3 -0.00 0.05 0.21 -0.51 4.01 3.76 1ircA1 GLN 26 H -0.03 0.54 -0.07 -0.55 8.47 8.36 1ircA1 GLN 26 HA -0.07 0.02 0.43 -0.75 4.36 3.98 1ircA1 GLN 26 HB2 -0.06 0.02 -0.02 -0.04 2.15 2.06 1ircA1 GLN 26 HB3 -0.07 -0.04 0.01 -0.04 2.02 1.89 1ircA1 GLN 26 HG2 -0.04 -0.10 0.08 -0.04 2.40 2.30 1ircA1 GLN 26 HG3 -0.04 0.44 0.28 -0.04 2.39 3.04 1ircA1 GLN 26 HE21 -0.04 0.15 0.11 -0.04 6.97 7.14 1ircA1 GLN 26 HE22 -0.05 -0.04 0.03 -0.04 7.69 7.59 1ircA1 ASP 27 H -0.07 0.49 -0.22 -0.55 8.40 8.05 1ircA1 ASP 27 HA -0.06 -0.01 0.36 -0.75 4.63 4.17 1ircA1 ASP 27 HB2 -0.08 0.12 0.10 -0.04 2.71 2.81 1ircA1 ASP 27 HB3 -0.04 -0.05 -0.03 -0.04 2.70 2.53 1ircA1 ILE 28 H -0.03 0.60 -0.26 -0.55 8.25 8.01 1ircA1 ILE 28 HA -0.00 0.02 0.41 -0.75 4.18 3.85 1ircA1 ILE 28 HB -0.01 0.12 0.11 -0.04 1.89 2.07 1ircA1 ILE 28 HG12 0.04 -0.06 -0.13 -0.04 1.49 1.30 1ircA1 ILE 28 HG13 0.01 0.08 0.04 -0.04 1.21 1.30 1ircA1 ILE 28 HG23 0.02 -0.04 -0.16 -0.04 0.93 0.71 1ircA1 ILE 28 HD13 0.06 -0.02 -0.09 -0.04 0.88 0.79 1ircA1 LEU 29 H -0.12 0.49 -0.09 -0.55 8.37 8.11 1ircA1 LEU 29 HA -0.36 0.05 0.44 -0.75 4.35 3.72 1ircA1 LEU 29 HB2 -0.22 0.10 0.12 -0.04 1.64 1.60 1ircA1 LEU 29 HB3 -0.65 -0.05 -0.01 -0.04 1.64 0.90 1ircA1 LEU 29 HG -0.10 0.05 0.02 -0.04 1.64 1.57 1ircA1 LEU 29 HD13 0.04 -0.00 -0.09 -0.04 0.93 0.83 1ircA1 LEU 29 HD23 -0.23 -0.01 -0.05 -0.04 0.89 0.56 1ircA1 ILE 30 H -0.12 0.67 -0.19 -0.55 8.25 8.06 1ircA1 ILE 30 HA -0.02 0.01 0.33 -0.75 4.18 3.75 1ircA1 ILE 30 HB -0.05 0.09 0.09 -0.04 1.89 1.97 1ircA1 ILE 30 HG12 -0.03 -0.07 -0.06 -0.04 1.49 1.28 1ircA1 ILE 30 HG13 -0.07 0.32 0.02 -0.04 1.21 1.43 1ircA1 ILE 30 HG23 -0.01 -0.02 -0.18 -0.04 0.93 0.68 1ircA1 ILE 30 HD13 -0.04 -0.04 -0.06 -0.04 0.88 0.70 1ircA1 ARG 31 H -0.07 0.59 -0.25 -0.55 8.46 8.19 1ircA1 ARG 31 HA -0.05 0.01 0.49 -0.75 4.34 4.03 1ircA1 ARG 31 HB2 -0.01 0.04 0.13 -0.04 1.90 2.02 1ircA1 ARG 31 HB3 -0.02 0.17 0.19 -0.04 1.80 2.10 1ircA1 ARG 31 HG2 0.01 -0.00 0.03 -0.04 1.67 1.66 1ircA1 ARG 31 HG3 -0.05 -0.03 -0.26 -0.04 1.67 1.30 1ircA1 ARG 31 HD2 -0.18 -0.04 0.02 -0.04 3.22 2.98 1ircA1 ARG 31 HD3 -0.22 0.00 0.00 -0.04 3.22 2.96 1ircA1 LEU 32 H -0.12 0.47 -0.28 -0.55 8.37 7.90 1ircA1 LEU 32 HA 0.06 -0.01 0.28 -0.75 4.35 3.93 1ircA1 LEU 32 HB2 -0.03 0.00 0.07 -0.04 1.64 1.64 1ircA1 LEU 32 HB3 -0.29 0.11 0.17 -0.04 1.64 1.59 1ircA1 LEU 32 HG 0.12 0.04 -0.38 -0.04 1.64 1.38 1ircA1 LEU 32 HD13 0.19 -0.02 -0.13 -0.04 0.93 0.93 1ircA1 LEU 32 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 1ircA1 PHE 33 H -0.15 0.61 -0.09 -0.55 8.34 8.16 1ircA1 PHE 33 HA 0.02 0.03 0.28 -0.75 4.62 4.20 1ircA1 PHE 33 HB2 -0.04 0.04 0.12 -0.04 3.15 3.23 1ircA1 PHE 33 HB3 -0.01 -0.01 -0.01 -0.04 3.06 3.00 1ircA1 PHE 33 HD2 -0.02 -0.03 -0.15 -0.04 7.28 7.04 1ircA1 PHE 33 HE2 -0.11 -0.00 -0.15 -0.04 7.38 7.08 1ircA1 PHE 33 HZ -0.90 -0.04 -0.07 -0.04 7.32 6.27 1ircA1 LYS 34 H 0.08 0.52 -0.37 -0.55 8.42 8.09 1ircA1 LYS 34 HA 0.01 -0.03 0.28 -0.75 4.32 3.82 1ircA1 SER 35 H -0.08 0.61 -0.15 -0.55 8.46 8.30 1ircA1 SER 35 HA -0.24 0.15 0.82 -0.75 4.49 4.47 1ircA1 SER 35 HB2 -0.68 -0.07 -0.05 -0.04 3.95 3.11 1ircA1 SER 35 HB3 -0.30 -0.08 0.09 -0.04 3.93 3.60 1ircA1 HIS 36 H -0.04 0.64 -0.33 -0.55 8.41 8.14 1ircA1 HIS 36 HA -0.14 0.10 0.70 -0.75 4.63 4.53 1ircA1 HIS 36 HB2 -0.15 0.06 0.20 -0.04 3.26 3.34 1ircA1 HIS 36 HB3 -0.23 -0.12 0.10 -0.04 3.20 2.90 1ircA1 HIS 36 HD2 -0.29 0.01 -0.10 -0.04 6.97 6.54 1ircA1 HIS 36 HE1 -0.50 -0.03 -0.02 -0.04 7.75 7.16 1ircA1 PRO 37 HA 0.08 0.16 0.51 -0.51 4.44 4.67 1ircA1 PRO 37 HB2 0.02 -0.03 0.03 -0.04 2.28 2.26 1ircA1 PRO 37 HB3 0.01 0.07 0.12 -0.04 2.02 2.19 1ircA1 PRO 37 HG2 -0.00 -0.03 0.06 -0.04 2.03 2.02 1ircA1 PRO 37 HG3 -0.02 0.17 0.04 -0.04 2.03 2.17 1ircA1 PRO 37 HD2 -0.04 0.10 0.06 -0.04 3.68 3.75 1ircA1 PRO 37 HD3 -0.09 0.27 -0.62 -0.04 3.65 3.17 1ircA1 GLU 38 H 0.09 0.17 -0.20 -0.55 8.60 8.12 1ircA1 GLU 38 HA 0.09 0.08 0.37 -0.75 4.29 4.08 1ircA1 GLU 38 HB2 0.23 0.03 -0.05 -0.04 2.09 2.27 1ircA1 GLU 38 HB3 0.15 0.03 0.06 -0.04 1.99 2.19 1ircA1 GLU 38 HG2 0.12 -0.24 -0.26 -0.04 2.34 1.91 1ircA1 GLU 38 HG3 0.12 0.05 -0.25 -0.04 2.34 2.21 1ircA1 THR 39 H 0.07 0.47 -0.42 -0.55 8.28 7.86 1ircA1 THR 39 HA -0.17 0.07 0.55 -0.75 4.39 4.09 1ircA1 THR 39 HB 0.10 -0.05 0.03 -0.04 4.32 4.36 1ircA1 THR 39 HG23 -0.41 -0.03 0.01 -0.04 1.22 0.74 1ircA1 LEU 40 H 0.09 0.54 -0.24 -0.55 8.37 8.22 1ircA1 LEU 40 HA -0.21 -0.02 0.41 -0.75 4.35 3.77 1ircA1 LEU 40 HB2 -0.22 -0.03 0.18 -0.04 1.64 1.52 1ircA1 LEU 40 HB3 -0.09 0.11 0.16 -0.04 1.64 1.79 1ircA1 LEU 40 HG -0.20 -0.04 -0.06 -0.04 1.64 1.29 1ircA1 LEU 40 HD13 -1.43 -0.02 -0.06 -0.04 0.93 -0.62 1ircA1 LEU 40 HD23 -0.20 0.02 -0.01 -0.04 0.89 0.67 1ircA1 GLU 41 H 0.07 0.22 -0.41 -0.55 8.60 7.93 1ircA1 GLU 41 HA 0.04 -0.00 0.21 -0.75 4.29 3.78 1ircA1 GLU 41 HB2 0.11 0.30 0.12 -0.04 2.09 2.58 1ircA1 GLU 41 HB3 0.07 -0.02 -0.04 -0.04 1.99 1.96 1ircA1 GLU 41 HG2 0.07 -0.02 0.06 -0.04 2.34 2.41 1ircA1 GLU 41 HG3 0.04 -0.03 0.04 -0.04 2.34 2.35 1ircA1 LYS 42 H 0.10 0.39 -0.39 -0.55 8.42 7.96 1ircA1 LYS 42 HA -0.07 0.10 0.52 -0.75 4.32 4.11 1ircA1 LYS 42 HB2 -0.57 0.01 -0.06 -0.04 1.87 1.21 1ircA1 LYS 42 HB3 -0.38 -0.04 0.09 -0.04 1.79 1.42 1ircA1 LYS 42 HG2 0.18 0.01 0.09 -0.04 1.46 1.70 1ircA1 LYS 42 HG3 0.16 -0.07 0.02 -0.04 1.46 1.53 1ircA1 LYS 42 HD2 -0.00 0.06 0.08 -0.04 1.69 1.79 1ircA1 LYS 42 HD3 0.12 -0.08 -0.09 -0.04 1.68 1.59 1ircA1 LYS 42 HE2 0.19 -0.12 0.06 -0.04 2.99 3.08 1ircA1 LYS 42 HE3 0.20 -0.09 0.05 -0.04 2.99 3.11 1ircA1 PHE 43 H 0.11 0.67 -0.42 -0.55 8.34 8.15 1ircA1 PHE 43 HA -0.22 0.13 1.01 -0.75 4.62 4.79 1ircA1 PHE 43 HB2 -0.12 0.14 0.19 -0.04 3.15 3.32 1ircA1 PHE 43 HB3 -0.58 -0.22 0.01 -0.04 3.06 2.23 1ircA1 PHE 43 HD2 -0.29 0.06 -0.01 -0.04 7.28 7.00 1ircA1 PHE 43 HE2 0.01 -0.00 -0.08 -0.04 7.38 7.27 1ircA1 PHE 43 HZ 0.23 -0.02 -0.08 -0.04 7.32 7.41 1ircA1 ASP 44 H -0.11 0.26 0.11 -0.55 8.40 8.12 1ircA1 ASP 44 HA -0.03 0.16 0.37 -0.75 4.63 4.38 1ircA1 ASP 44 HB2 -0.07 -0.04 -0.04 -0.04 2.71 2.52 1ircA1 ASP 44 HB3 -0.05 0.01 0.03 -0.04 2.70 2.65 1ircA1 ARG 45 H -0.18 0.08 -0.08 -0.55 8.46 7.73 1ircA1 ARG 45 HA -0.09 0.20 0.66 -0.75 4.34 4.35 1ircA1 PHE 46 H 0.01 0.20 -0.47 -0.55 8.34 7.52 1ircA1 PHE 46 HA 0.09 0.14 0.78 -0.75 4.62 4.87 1ircA1 PHE 46 HB2 -0.17 0.14 -0.02 -0.04 3.15 3.06 1ircA1 PHE 46 HB3 -0.18 0.01 -0.00 -0.04 3.06 2.84 1ircA1 PHE 46 HD2 -0.24 0.13 -0.35 -0.04 7.28 6.78 1ircA1 PHE 46 HE2 -0.22 -0.02 -0.18 -0.04 7.38 6.93 1ircA1 PHE 46 HZ -0.03 0.07 -0.16 -0.04 7.32 7.17 1ircA1 LYS 47 H 0.09 0.32 -0.04 -0.55 8.42 8.23 1ircA1 HIS 48 H 0.31 0.13 -0.47 -0.55 8.41 7.83 1ircA1 HIS 48 HA 0.00 0.13 0.57 -0.75 4.63 4.58 1ircA1 HIS 48 HB2 0.01 -0.02 0.09 -0.04 3.26 3.30 1ircA1 HIS 48 HB3 0.02 0.02 -0.01 -0.04 3.20 3.18 1ircA1 HIS 48 HD2 0.02 -0.02 0.00 -0.04 6.97 6.92 1ircA1 HIS 48 HE1 0.07 -0.04 -0.02 -0.04 7.75 7.72 1ircA1 LEU 49 H 0.07 0.49 -0.58 -0.55 8.37 7.81 1ircA1 LEU 49 HA -0.19 0.03 0.75 -0.75 4.35 4.18 1ircA1 LEU 49 HB2 -0.03 0.25 0.20 -0.04 1.64 2.01 1ircA1 LEU 49 HB3 -0.07 -0.13 -0.05 -0.04 1.64 1.36 1ircA1 LEU 49 HG 0.19 -0.01 -0.04 -0.04 1.64 1.73 1ircA1 LEU 49 HD13 -0.07 -0.03 0.02 -0.04 0.93 0.80 1ircA1 LEU 49 HD23 -0.22 0.01 -0.18 -0.04 0.89 0.46 1ircA1 LYS 50 H -0.10 0.16 0.15 -0.55 8.42 8.07 1ircA1 LYS 50 HA -0.04 0.29 0.77 -0.75 4.32 4.59 1ircA1 THR 51 H -0.05 0.19 0.03 -0.55 8.28 7.90 1ircA1 THR 51 HA -0.03 0.31 0.85 -0.75 4.39 4.77 1ircA1 THR 51 HB -0.03 -0.10 0.10 -0.04 4.32 4.25 1ircA1 THR 51 HG23 -0.03 0.05 -0.17 -0.04 1.22 1.03 1ircA1 GLU 52 H -0.02 0.27 0.17 -0.55 8.60 8.48 1ircA1 GLU 52 HA -0.02 0.15 0.27 -0.75 4.29 3.94 1ircA1 GLU 52 HB2 -0.02 0.06 0.17 -0.04 2.09 2.26 1ircA1 GLU 52 HB3 -0.02 0.01 0.03 -0.04 1.99 1.96 1ircA1 GLU 52 HG2 -0.02 -0.03 0.01 -0.04 2.34 2.26 1ircA1 GLU 52 HG3 -0.02 0.08 0.02 -0.04 2.34 2.37 1ircA1 ALA 53 H -0.03 0.09 -0.09 -0.55 8.40 7.83 1ircA1 ALA 53 HA -0.03 0.12 0.37 -0.75 4.34 4.05 1ircA1 ALA 53 HB3 -0.03 0.03 -0.00 -0.04 1.41 1.36 1ircA1 GLU 54 H -0.04 0.04 -0.32 -0.55 8.60 7.74 1ircA1 GLU 54 HA -0.05 0.12 0.59 -0.75 4.29 4.20 1ircA1 GLU 54 HB2 -0.07 -0.11 0.14 -0.04 2.09 2.01 1ircA1 GLU 54 HB3 -0.10 0.05 0.03 -0.04 1.99 1.93 1ircA1 GLU 54 HG2 -0.06 0.04 0.03 -0.04 2.34 2.32 1ircA1 GLU 54 HG3 -0.05 -0.04 -0.02 -0.04 2.34 2.20 1ircA1 MET 55 H -0.04 0.50 -0.24 -0.55 8.47 8.13 1ircA1 MET 55 HA -0.08 0.01 0.36 -0.75 4.52 4.07 1ircA1 MET 55 HB2 -0.03 0.04 0.13 -0.04 2.15 2.25 1ircA1 MET 55 HB3 -0.04 -0.02 -0.02 -0.04 2.03 1.91 1ircA1 MET 55 HG2 -0.02 -0.02 -0.02 -0.04 2.63 2.52 1ircA1 MET 55 HG3 -0.04 -0.04 -0.11 -0.04 2.56 2.33 1ircA1 MET 55 HE3 -0.03 0.02 -0.13 -0.04 2.10 1.92 1ircA1 LYS 56 H -0.04 0.75 0.05 -0.55 8.42 8.63 1ircA1 LYS 56 HA -0.05 -0.01 0.32 -0.75 4.32 3.83 1ircA1 LYS 56 HB2 -0.03 0.08 0.10 -0.04 1.87 1.98 1ircA1 LYS 56 HB3 -0.04 -0.04 0.01 -0.04 1.79 1.69 1ircA1 LYS 56 HG2 -0.04 -0.02 0.10 -0.04 1.46 1.45 1ircA1 LYS 56 HG3 -0.03 -0.09 -0.12 -0.04 1.46 1.17 1ircA1 LYS 56 HD2 -0.04 0.00 -0.00 -0.04 1.69 1.61 1ircA1 LYS 56 HD3 -0.05 -0.02 -0.04 -0.04 1.68 1.54 1ircA1 LYS 56 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.88 1ircA1 LYS 56 HE3 -0.03 -0.03 -0.08 -0.04 2.99 2.80 1ircA1 ALA 57 H -0.04 0.32 -0.58 -0.55 8.40 7.55 1ircA1 ALA 57 HA -0.02 0.10 0.63 -0.75 4.34 4.30 1ircA1 ALA 57 HB3 -0.02 -0.01 0.08 -0.04 1.41 1.42 1ircA1 SER 58 H -0.05 0.53 -0.27 -0.55 8.46 8.13 1ircA1 SER 58 HA 0.01 0.03 0.60 -0.75 4.49 4.37 1ircA1 SER 58 HB2 -0.03 0.10 0.16 -0.04 3.95 4.14 1ircA1 SER 58 HB3 -0.10 0.27 0.26 -0.04 3.93 4.33 1ircA1 GLU 59 H 0.03 0.21 0.26 -0.55 8.60 8.55 1ircA1 GLU 59 HA 0.01 0.16 0.49 -0.75 4.29 4.20 1ircA1 ASP 60 H 0.07 0.13 -0.00 -0.55 8.40 8.06 1ircA1 ASP 60 HA 0.14 0.10 0.48 -0.75 4.63 4.59 1ircA1 ASP 60 HB2 0.17 -0.01 0.13 -0.04 2.71 2.96 1ircA1 ASP 60 HB3 0.41 0.06 -0.04 -0.04 2.70 3.09 1ircA1 LEU 61 H -0.06 0.14 -0.42 -0.55 8.37 7.49 1ircA1 LEU 61 HA -0.42 0.06 0.25 -0.75 4.35 3.48 1ircA1 LEU 61 HB2 -0.40 -0.04 0.06 -0.04 1.64 1.22 1ircA1 LEU 61 HB3 -0.17 0.22 0.07 -0.04 1.64 1.72 1ircA1 LEU 61 HG -0.20 0.14 -0.06 -0.04 1.64 1.47 1ircA1 LEU 61 HD13 -0.19 -0.02 -0.16 -0.04 0.93 0.52 1ircA1 LEU 61 HD23 -0.67 -0.00 -0.04 -0.04 0.89 0.14 1ircA1 LYS 62 H -0.03 0.35 -0.22 -0.55 8.42 7.97 1ircA1 LYS 62 HA -0.02 0.03 0.44 -0.75 4.32 4.01 1ircA1 LYS 62 HB2 -0.02 0.17 0.13 -0.04 1.87 2.11 1ircA1 LYS 62 HB3 0.01 0.08 0.17 -0.04 1.79 2.00 1ircA1 LYS 62 HG2 0.00 -0.06 -0.15 -0.04 1.46 1.22 1ircA1 LYS 62 HG3 -0.01 0.01 0.04 -0.04 1.46 1.46 1ircA1 LYS 63 H 0.07 0.69 -0.14 -0.55 8.42 8.48 1ircA1 LYS 63 HA 0.05 -0.01 0.43 -0.75 4.32 4.03 1ircA1 LYS 63 HB2 0.12 0.06 0.19 -0.04 1.87 2.20 1ircA1 LYS 63 HB3 0.10 -0.03 -0.00 -0.04 1.79 1.82 1ircA1 LYS 63 HG2 0.05 -0.03 0.03 -0.04 1.46 1.47 1ircA1 LYS 63 HG3 0.05 0.00 0.05 -0.04 1.46 1.52 1ircA1 LYS 63 HD2 0.05 -0.04 -0.07 -0.04 1.69 1.59 1ircA1 LYS 63 HD3 0.08 -0.04 -0.17 -0.04 1.68 1.51 1ircA1 LYS 63 HE2 0.08 0.00 -0.02 -0.04 2.99 3.01 1ircA1 LYS 63 HE3 0.05 0.00 -0.01 -0.04 2.99 2.99 1ircA1 HIS 64 H 0.24 0.60 -0.27 -0.55 8.41 8.43 1ircA1 HIS 64 HA 0.13 -0.02 0.40 -0.75 4.63 4.39 1ircA1 HIS 64 HB2 0.32 -0.02 0.09 -0.04 3.26 3.61 1ircA1 HIS 64 HB3 0.32 0.09 0.16 -0.04 3.20 3.73 1ircA1 HIS 64 HD2 0.16 0.02 -0.15 -0.04 6.97 6.97 1ircA1 HIS 64 HE1 0.21 0.01 -0.04 -0.04 7.75 7.88 1ircA1 GLY 65 H 0.06 0.69 -0.15 -0.55 8.43 8.49 1ircA1 GLY 65 HA2 -0.05 -0.02 0.33 -0.51 4.01 3.76 1ircA1 GLY 65 HA3 -0.02 0.02 0.20 -0.51 4.01 3.70 1ircA1 VAL 66 H 0.01 0.49 -0.26 -0.55 8.24 7.92 1ircA1 VAL 66 HA 0.01 -0.03 0.39 -0.75 4.13 3.74 1ircA1 VAL 66 HB 0.02 0.13 0.13 -0.04 2.12 2.35 1ircA1 VAL 66 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.86 1ircA1 VAL 66 HG23 0.01 0.02 -0.04 -0.04 0.95 0.90 1ircA1 THR 67 H -0.02 0.61 -0.03 -0.55 8.28 8.29 1ircA1 THR 67 HA 0.01 -0.01 0.44 -0.75 4.39 4.08 1ircA1 THR 67 HB -0.15 0.26 0.21 -0.04 4.32 4.60 1ircA1 THR 67 HG23 0.02 -0.02 -0.15 -0.04 1.22 1.02 1ircA1 VAL 68 H -0.14 0.47 -0.25 -0.55 8.24 7.78 1ircA1 VAL 68 HA -0.02 0.03 0.39 -0.75 4.13 3.77 1ircA1 VAL 68 HB -0.04 0.08 0.12 -0.04 2.12 2.24 1ircA1 VAL 68 HG13 0.05 -0.02 -0.15 -0.04 0.97 0.80 1ircA1 VAL 68 HG23 -0.18 0.05 -0.02 -0.04 0.95 0.76 1ircA1 LEU 69 H 0.03 0.56 0.02 -0.55 8.37 8.44 1ircA1 LEU 69 HA 0.22 -0.01 0.47 -0.75 4.35 4.28 1ircA1 LEU 69 HB2 0.06 0.04 0.09 -0.04 1.64 1.79 1ircA1 LEU 69 HB3 0.21 -0.03 0.03 -0.04 1.64 1.81 1ircA1 LEU 69 HG 0.06 0.09 0.08 -0.04 1.64 1.83 1ircA1 LEU 69 HD13 -0.02 0.03 -0.11 -0.04 0.93 0.79 1ircA1 LEU 69 HD23 0.22 -0.01 -0.05 -0.04 0.89 1.00 1ircA1 THR 70 H 0.06 0.67 -0.31 -0.55 8.28 8.15 1ircA1 THR 70 HA 0.11 -0.02 0.35 -0.75 4.39 4.08 1ircA1 THR 70 HB 0.04 0.19 0.21 -0.04 4.32 4.71 1ircA1 THR 70 HG23 0.04 -0.03 -0.14 -0.04 1.22 1.04 1ircA1 ALA 71 H 0.03 0.54 -0.15 -0.55 8.40 8.28 1ircA1 ALA 71 HA 0.01 0.00 0.43 -0.75 4.34 4.02 1ircA1 ALA 71 HB3 0.03 0.01 0.13 -0.04 1.41 1.54 1ircA1 LEU 72 H -0.02 0.74 0.01 -0.55 8.37 8.56 1ircA1 LEU 72 HA -0.28 -0.03 0.23 -0.75 4.35 3.51 1ircA1 LEU 72 HB2 -0.17 0.02 0.08 -0.04 1.64 1.54 1ircA1 LEU 72 HB3 -0.04 0.06 0.13 -0.04 1.64 1.75 1ircA1 LEU 72 HG -0.63 -0.02 -0.16 -0.04 1.64 0.80 1ircA1 LEU 72 HD13 -0.69 -0.02 0.02 -0.04 0.93 0.20 1ircA1 LEU 72 HD23 -0.06 0.00 -0.04 -0.04 0.89 0.75 1ircA1 GLY 73 H -0.02 0.67 -0.34 -0.55 8.43 8.19 1ircA1 GLY 73 HA2 -0.93 -0.08 0.27 -0.51 4.01 2.77 1ircA1 GLY 73 HA3 -0.01 0.10 0.28 -0.51 4.01 3.88 1ircA1 ALA 74 H -0.07 0.62 -0.12 -0.55 8.40 8.29 1ircA1 ALA 74 HA -0.06 0.03 0.45 -0.75 4.34 4.00 1ircA1 ALA 74 HB3 -0.02 0.00 0.09 -0.04 1.41 1.44 1ircA1 ILE 75 H -0.14 0.43 -0.28 -0.55 8.25 7.71 1ircA1 ILE 75 HA -0.02 -0.03 0.38 -0.75 4.18 3.76 1ircA1 ILE 75 HB -0.23 0.22 0.17 -0.04 1.89 2.01 1ircA1 ILE 75 HG12 -0.01 -0.10 -0.09 -0.04 1.49 1.25 1ircA1 ILE 75 HG13 -0.05 0.13 -0.05 -0.04 1.21 1.20 1ircA1 ILE 75 HG23 -0.12 -0.04 -0.17 -0.04 0.93 0.57 1ircA1 ILE 75 HD13 0.06 -0.01 -0.13 -0.04 0.88 0.77 1ircA1 LEU 76 H -0.32 0.69 0.06 -0.55 8.37 8.25 1ircA1 LEU 76 HA -0.01 -0.06 0.42 -0.75 4.35 3.95 1ircA1 LEU 76 HB2 -0.60 0.10 0.06 -0.04 1.64 1.16 1ircA1 LEU 76 HB3 -0.08 -0.05 0.03 -0.04 1.64 1.49 1ircA1 LEU 76 HG -0.45 0.14 0.04 -0.04 1.64 1.33 1ircA1 LEU 76 HD13 -0.71 -0.00 -0.05 -0.04 0.93 0.12 1ircA1 LEU 76 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.82 1ircA1 LYS 77 H -0.20 0.53 -0.36 -0.55 8.42 7.83 1ircA1 LYS 77 HA -0.16 0.03 0.39 -0.75 4.32 3.83 1ircA1 LYS 77 HB2 -0.10 0.12 -0.02 -0.04 1.87 1.83 1ircA1 LYS 77 HB3 -0.08 -0.07 0.13 -0.04 1.79 1.73 1ircA1 LYS 77 HG2 -0.03 -0.07 0.00 -0.04 1.46 1.32 1ircA1 LYS 77 HG3 -0.16 0.08 0.05 -0.04 1.46 1.39 1ircA1 LYS 77 HD2 -0.03 0.06 -0.05 -0.04 1.69 1.63 1ircA1 LYS 77 HD3 -0.01 -0.06 -0.01 -0.04 1.68 1.57 1ircA1 LYS 77 HE2 0.13 -0.04 -0.04 -0.04 2.99 3.00 1ircA1 LYS 77 HE3 0.11 0.01 -0.06 -0.04 2.99 3.01 1ircA1 LYS 78 H -0.18 0.58 -0.64 -0.55 8.42 7.63 1ircA1 LYS 78 HA -0.16 0.18 0.82 -0.75 4.32 4.41 1ircA1 LYS 78 HB2 -0.01 0.06 -0.11 -0.04 1.87 1.76 1ircA1 LYS 78 HB3 -0.03 -0.08 -0.25 -0.04 1.79 1.39 1ircA1 LYS 78 HG2 -0.02 0.14 0.02 -0.04 1.46 1.56 1ircA1 LYS 78 HG3 0.01 -0.04 0.04 -0.04 1.46 1.43 1ircA1 LYS 79 H -0.60 0.48 -0.20 -0.55 8.42 7.55 1ircA1 LYS 79 HA -2.73 0.05 0.36 -0.75 4.32 1.24 1ircA1 LYS 79 HB2 -0.62 0.11 -0.23 -0.04 1.87 1.09 1ircA1 LYS 79 HB3 -1.44 -0.05 0.18 -0.04 1.79 0.43 1ircA1 LYS 79 HG2 -1.26 -0.10 0.03 -0.04 1.46 0.10 1ircA1 LYS 79 HG3 -0.77 0.18 -0.02 -0.04 1.46 0.80 1ircA1 LYS 79 HD2 -0.23 0.06 -0.07 -0.04 1.69 1.41 1ircA1 LYS 79 HD3 -0.35 0.03 -0.13 -0.04 1.68 1.19 1ircA1 LYS 79 HE2 -0.18 -0.03 -0.01 -0.04 2.99 2.73 1ircA1 LYS 79 HE3 -0.01 -0.08 -0.02 -0.04 2.99 2.84 1ircA1 GLY 80 H -0.21 0.14 -0.11 -0.55 8.43 7.71 1ircA1 GLY 80 HA2 -0.11 -0.03 0.31 -0.51 4.01 3.67 1ircA1 GLY 80 HA3 0.01 0.17 0.58 -0.51 4.01 4.26 1ircA1 HIS 81 H 0.01 0.68 -0.70 -0.55 8.41 7.86 1ircA1 HIS 81 HA -0.20 0.16 0.92 -0.75 4.63 4.76 1ircA1 HIS 81 HB2 -0.14 0.17 0.23 -0.04 3.26 3.48 1ircA1 HIS 81 HB3 -0.10 -0.10 0.24 -0.04 3.20 3.20 1ircA1 HIS 81 HD2 -0.07 -0.06 0.04 -0.04 6.97 6.84 1ircA1 HIS 81 HE1 -0.07 -0.02 0.02 -0.04 7.75 7.63 1ircA1 HIS 82 H -0.64 0.28 -0.45 -0.55 8.41 7.06 1ircA1 HIS 82 HA 0.00 0.24 0.88 -0.75 4.63 4.99 1ircA1 HIS 82 HB2 0.03 -0.05 0.11 -0.04 3.26 3.31 1ircA1 HIS 82 HB3 -0.02 0.12 -0.07 -0.04 3.20 3.19 1ircA1 HIS 82 HD2 0.03 -0.03 -0.40 -0.04 6.97 6.52 1ircA1 HIS 82 HE1 0.16 -0.00 -0.12 -0.04 7.75 7.74 1ircA1 GLU 83 H 0.02 0.21 -0.17 -0.55 8.60 8.12 1ircA1 GLU 83 HA 0.14 0.06 0.31 -0.75 4.29 4.05 1ircA1 ALA 84 H 0.05 0.14 -0.13 -0.55 8.40 7.91 1ircA1 ALA 84 HA 0.03 0.08 0.39 -0.75 4.34 4.09 1ircA1 ALA 84 HB3 0.03 0.02 0.06 -0.04 1.41 1.47 1ircA1 GLU 85 H 0.06 0.08 -0.24 -0.55 8.60 7.95 1ircA1 GLU 85 HA 0.04 0.06 0.35 -0.75 4.29 3.98 1ircA1 GLU 85 HB2 0.07 0.08 0.07 -0.04 2.09 2.28 1ircA1 GLU 85 HB3 0.03 0.01 -0.07 -0.04 1.99 1.92 1ircA1 GLU 85 HG2 0.01 0.07 -0.09 -0.04 2.34 2.29 1ircA1 GLU 85 HG3 0.02 -0.01 -0.02 -0.04 2.34 2.30 1ircA1 LEU 86 H 0.08 0.51 -0.17 -0.55 8.37 8.25 1ircA1 LEU 86 HA 0.05 0.01 0.42 -0.75 4.35 4.08 1ircA1 LEU 86 HB2 -0.01 0.03 0.01 -0.04 1.64 1.62 1ircA1 LEU 86 HB3 0.08 0.03 0.03 -0.04 1.64 1.73 1ircA1 LEU 86 HG -0.08 -0.07 -0.05 -0.04 1.64 1.40 1ircA1 LEU 86 HD13 -0.28 0.01 -0.02 -0.04 0.93 0.60 1ircA1 LEU 86 HD23 -0.00 -0.02 -0.21 -0.04 0.89 0.61 1ircA1 LYS 87 H 0.05 0.68 -0.07 -0.55 8.42 8.52 1ircA1 LYS 87 HA 0.03 -0.06 0.37 -0.75 4.32 3.91 1ircA1 LYS 87 HB2 0.04 0.23 0.18 -0.04 1.87 2.28 1ircA1 LYS 87 HB3 0.03 0.03 0.03 -0.04 1.79 1.84 1ircA1 LYS 87 HG2 0.03 -0.07 0.08 -0.04 1.46 1.45 1ircA1 LYS 87 HG3 0.03 -0.02 0.02 -0.04 1.46 1.45 1ircA1 LYS 87 HD2 0.02 0.03 -0.04 -0.04 1.69 1.67 1ircA1 LYS 87 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 1ircA1 LYS 87 HE2 0.01 0.00 -0.02 -0.04 2.99 2.95 1ircA1 LYS 87 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1ircA1 PRO 88 HA 0.03 0.03 0.45 -0.51 4.44 4.44 1ircA1 PRO 88 HB2 0.05 0.02 0.02 -0.04 2.28 2.33 1ircA1 PRO 88 HB3 0.03 -0.01 0.10 -0.04 2.02 2.10 1ircA1 PRO 88 HG2 0.04 0.07 0.07 -0.04 2.03 2.16 1ircA1 PRO 88 HG3 0.03 -0.01 0.06 -0.04 2.03 2.06 1ircA1 PRO 88 HD2 0.04 0.20 -0.31 -0.04 3.68 3.58 1ircA1 PRO 88 HD3 0.03 0.16 0.14 -0.04 3.65 3.95 1ircA1 LEU 89 H 0.06 0.45 -0.31 -0.55 8.37 8.03 1ircA1 LEU 89 HA 0.11 0.03 0.40 -0.75 4.35 4.13 1ircA1 LEU 89 HB2 0.08 0.19 0.15 -0.04 1.64 2.02 1ircA1 LEU 89 HB3 0.11 -0.04 -0.05 -0.04 1.64 1.62 1ircA1 LEU 89 HG 0.10 0.02 -0.01 -0.04 1.64 1.70 1ircA1 LEU 89 HD13 0.19 -0.00 -0.04 -0.04 0.93 1.03 1ircA1 LEU 89 HD23 0.15 -0.01 -0.02 -0.04 0.89 0.96 1ircA1 ALA 90 H 0.05 0.51 -0.02 -0.55 8.40 8.40 1ircA1 ALA 90 HA 0.30 0.01 0.42 -0.75 4.34 4.32 1ircA1 ALA 90 HB3 0.08 0.03 0.08 -0.04 1.41 1.55 1ircA1 GLN 91 H 0.06 0.54 -0.18 -0.55 8.47 8.34 1ircA1 GLN 91 HA 0.00 0.04 0.24 -0.75 4.36 3.89 1ircA1 GLN 91 HB2 0.02 0.25 0.20 -0.04 2.15 2.58 1ircA1 GLN 91 HB3 -0.01 -0.04 0.01 -0.04 2.02 1.93 1ircA1 GLN 91 HG2 0.03 0.01 0.06 -0.04 2.40 2.45 1ircA1 GLN 91 HG3 0.02 -0.06 -0.09 -0.04 2.39 2.22 1ircA1 GLN 91 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.92 1ircA1 GLN 91 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 1ircA1 SER 92 H 0.01 0.62 0.02 -0.55 8.46 8.57 1ircA1 SER 92 HA -0.17 -0.03 0.56 -0.75 4.49 4.09 1ircA1 SER 92 HB2 -0.12 -0.06 0.12 -0.04 3.95 3.84 1ircA1 SER 92 HB3 0.01 0.10 0.17 -0.04 3.93 4.17 1ircA1 GLY 93 H 0.09 0.56 -0.31 -0.55 8.43 8.23 1ircA1 GLY 93 HA2 0.02 -0.01 0.73 -0.51 4.01 4.25 1ircA1 GLY 93 HA3 0.19 0.06 0.34 -0.51 4.01 4.09 1ircA1 ALA 94 H -0.15 0.68 -0.09 -0.55 8.40 8.28 1ircA1 ALA 94 HA -0.98 0.00 0.61 -0.75 4.34 3.22 1ircA1 ALA 94 HB3 -0.19 -0.01 0.08 -0.04 1.41 1.25 1ircA1 THR 95 H -0.21 0.61 0.08 -0.55 8.28 8.21 1ircA1 THR 95 HA -0.22 0.24 0.89 -0.75 4.39 4.53 1ircA1 THR 95 HB -0.12 -0.03 0.04 -0.04 4.32 4.17 1ircA1 THR 95 HG23 -0.10 0.02 -0.01 -0.04 1.22 1.10 1ircA1 LYS 96 H -0.31 0.15 0.17 -0.55 8.42 7.88 1ircA1 LYS 96 HA -0.20 0.16 0.72 -0.75 4.32 4.25 1ircA1 LYS 96 HB2 -0.49 -0.06 0.23 -0.04 1.87 1.50 1ircA1 LYS 96 HB3 -0.73 0.02 -0.06 -0.04 1.79 0.98 1ircA1 LYS 96 HG2 -0.14 0.04 0.03 -0.04 1.46 1.35 1ircA1 LYS 96 HG3 -0.16 -0.04 0.02 -0.04 1.46 1.24 1ircA1 LYS 96 HD2 -0.05 -0.04 0.00 -0.04 1.69 1.56 1ircA1 LYS 96 HD3 -0.05 0.01 -0.02 -0.04 1.68 1.58 1ircA1 LYS 96 HE2 -0.03 -0.03 0.00 -0.04 2.99 2.89 1ircA1 LYS 96 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.91 1ircA1 HIS 97 H -0.55 0.57 0.23 -0.55 8.41 8.11 1ircA1 HIS 97 HA -0.11 0.14 0.69 -0.75 4.63 4.60 1ircA1 HIS 97 HB2 -0.05 -0.06 -0.01 -0.04 3.26 3.10 1ircA1 HIS 97 HB3 -0.09 -0.00 -0.06 -0.04 3.20 3.01 1ircA1 HIS 97 HD2 0.03 -0.03 -0.16 -0.04 6.97 6.75 1ircA1 HIS 97 HE1 -0.04 -0.02 -0.03 -0.04 7.75 7.61 1ircA1 LYS 98 H -0.26 0.17 -0.15 -0.55 8.42 7.63 1ircA1 LYS 98 HA -0.74 0.28 0.33 -0.75 4.32 3.43 1ircA1 LYS 98 HB2 -0.11 0.01 0.20 -0.04 1.87 1.92 1ircA1 LYS 98 HB3 -0.33 -0.06 0.03 -0.04 1.79 1.40 1ircA1 LYS 98 HG2 -0.32 0.02 -0.49 -0.04 1.46 0.63 1ircA1 LYS 98 HG3 -0.15 0.04 -0.39 -0.04 1.46 0.93 1ircA1 LYS 98 HD2 -0.13 -0.06 -0.06 -0.04 1.69 1.40 1ircA1 LYS 98 HD3 -0.15 -0.09 -0.03 -0.04 1.68 1.37 1ircA1 LYS 98 HE2 -0.48 0.34 -0.02 -0.04 2.99 2.79 1ircA1 LYS 98 HE3 -0.20 -0.02 0.01 -0.04 2.99 2.75 1ircA1 ILE 99 H -0.03 0.27 0.11 -0.55 8.25 8.05 1ircA1 ILE 99 HA 0.10 0.24 0.88 -0.75 4.18 4.64 1ircA1 ILE 99 HB 0.27 -0.06 0.06 -0.04 1.89 2.11 1ircA1 ILE 99 HG12 0.16 -0.08 -0.26 -0.04 1.49 1.27 1ircA1 ILE 99 HG13 0.18 -0.04 -0.09 -0.04 1.21 1.22 1ircA1 ILE 99 HG23 0.29 0.01 -0.15 -0.04 0.93 1.03 1ircA1 ILE 99 HD13 0.12 0.05 -0.15 -0.04 0.88 0.85 1ircA1 PRO 100 HA 0.11 0.15 0.45 -0.51 4.44 4.64 1ircA1 PRO 100 HB2 -0.26 -0.19 0.03 -0.04 2.28 1.82 1ircA1 PRO 100 HB3 -0.17 0.15 0.08 -0.04 2.02 2.04 1ircA1 PRO 100 HG2 -1.42 -0.13 0.13 -0.04 2.03 0.57 1ircA1 PRO 100 HG3 -0.68 0.14 0.08 -0.04 2.03 1.53 1ircA1 PRO 100 HD2 -0.27 0.11 0.34 -0.04 3.68 3.83 1ircA1 PRO 100 HD3 -0.11 0.49 0.12 -0.04 3.65 4.12 1ircA1 ILE 101 H 0.01 0.25 0.17 -0.55 8.25 8.13 1ircA1 ILE 101 HA -0.02 0.13 0.34 -0.75 4.18 3.87 1ircA1 ILE 101 HB -0.06 0.00 0.09 -0.04 1.89 1.88 1ircA1 ILE 101 HG12 0.04 -0.00 0.11 -0.04 1.49 1.60 1ircA1 ILE 101 HG13 -0.08 0.09 0.07 -0.04 1.21 1.25 1ircA1 ILE 101 HG23 -0.08 0.01 -0.10 -0.04 0.93 0.72 1ircA1 ILE 101 HD13 -0.32 0.02 -0.00 -0.04 0.88 0.54 1ircA1 LYS 102 H -0.13 0.11 -0.33 -0.55 8.42 7.52 1ircA1 LYS 102 HA -0.22 0.09 0.49 -0.75 4.32 3.93 1ircA1 LYS 102 HB2 -0.17 0.02 0.06 -0.04 1.87 1.74 1ircA1 LYS 102 HB3 -0.27 0.06 -0.09 -0.04 1.79 1.46 1ircA1 LYS 102 HG2 -0.10 0.04 0.01 -0.04 1.46 1.38 1ircA1 LYS 102 HG3 -0.29 0.04 -0.04 -0.04 1.46 1.13 1ircA1 LYS 102 HD2 -0.49 -0.11 0.15 -0.04 1.69 1.20 1ircA1 LYS 102 HD3 -0.14 0.01 0.07 -0.04 1.68 1.58 1ircA1 LYS 102 HE2 0.18 -0.00 -0.00 -0.04 2.99 3.13 1ircA1 LYS 102 HE3 0.03 0.02 0.00 -0.04 2.99 3.01 1ircA1 TYR 103 H -0.05 0.37 -0.16 -0.55 8.29 7.89 1ircA1 TYR 103 HA -0.33 0.03 0.43 -0.75 4.56 3.94 1ircA1 TYR 103 HB2 0.04 0.21 0.07 -0.04 3.06 3.34 1ircA1 TYR 103 HB3 0.11 -0.02 0.00 -0.04 2.98 3.03 1ircA1 TYR 103 HD2 -0.11 -0.05 -0.08 -0.04 7.15 6.87 1ircA1 TYR 103 HE2 0.12 0.04 -0.03 -0.04 6.85 6.93 1ircA1 LEU 104 H 0.03 0.22 -0.65 -0.55 8.37 7.42 1ircA1 LEU 104 HA 0.15 0.06 0.43 -0.75 4.35 4.23 1ircA1 LEU 104 HB2 -0.01 0.20 0.12 -0.04 1.64 1.91 1ircA1 LEU 104 HB3 0.09 -0.05 0.03 -0.04 1.64 1.67 1ircA1 LEU 104 HG 0.11 0.02 -0.19 -0.04 1.64 1.53 1ircA1 LEU 104 HD13 -0.16 -0.01 -0.07 -0.04 0.93 0.65 1ircA1 LEU 104 HD23 0.18 -0.00 -0.09 -0.04 0.89 0.93 1ircA1 GLU 105 H -0.07 0.29 -0.23 -0.55 8.60 8.04 1ircA1 GLU 105 HA 0.07 0.06 0.47 -0.75 4.29 4.14 1ircA1 GLU 105 HB2 -0.12 0.09 0.23 -0.04 2.09 2.25 1ircA1 GLU 105 HB3 0.07 -0.02 0.03 -0.04 1.99 2.02 1ircA1 GLU 105 HG2 0.03 -0.02 0.02 -0.04 2.34 2.33 1ircA1 GLU 105 HG3 -0.02 0.09 0.02 -0.04 2.34 2.40 1ircA1 PHE 106 H -0.07 0.47 -0.12 -0.55 8.34 8.07 1ircA1 PHE 106 HA -0.06 0.03 0.31 -0.75 4.62 4.14 1ircA1 PHE 106 HB2 -0.04 0.18 0.17 -0.04 3.15 3.41 1ircA1 PHE 106 HB3 -0.13 0.00 -0.02 -0.04 3.06 2.87 1ircA1 PHE 106 HD2 -0.25 -0.04 -0.01 -0.04 7.28 6.93 1ircA1 PHE 106 HE2 -0.04 -0.03 -0.04 -0.04 7.38 7.23 1ircA1 PHE 106 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.25 1ircA1 ILE 107 H 0.22 0.47 -0.20 -0.55 8.25 8.20 1ircA1 ILE 107 HA 0.14 -0.01 0.39 -0.75 4.18 3.95 1ircA1 ILE 107 HB 0.17 0.12 0.10 -0.04 1.89 2.24 1ircA1 ILE 107 HG12 0.09 -0.09 0.10 -0.04 1.49 1.55 1ircA1 ILE 107 HG13 0.07 0.01 -0.01 -0.04 1.21 1.24 1ircA1 ILE 107 HG23 0.16 0.03 -0.07 -0.04 0.93 1.01 1ircA1 ILE 107 HD13 0.10 -0.00 -0.07 -0.04 0.88 0.87 1ircA1 SER 108 H 0.15 0.47 -0.38 -0.55 8.46 8.16 1ircA1 SER 108 HA 0.13 -0.04 0.37 -0.75 4.49 4.20 1ircA1 SER 108 HB2 0.13 0.20 0.21 -0.04 3.95 4.44 1ircA1 SER 108 HB3 0.12 -0.09 0.02 -0.04 3.93 3.94 1ircA1 GLU 109 H 0.16 0.60 -0.14 -0.55 8.60 8.67 1ircA1 GLU 109 HA 0.14 -0.02 0.42 -0.75 4.29 4.07 1ircA1 GLU 109 HB2 0.14 0.04 -0.01 -0.04 2.09 2.23 1ircA1 GLU 109 HB3 0.13 -0.08 0.04 -0.04 1.99 2.05 1ircA1 GLU 109 HG2 0.18 0.54 0.17 -0.04 2.34 3.19 1ircA1 GLU 109 HG3 0.23 -0.09 -0.03 -0.04 2.34 2.41 1ircA1 ALA 110 H 0.13 0.51 -0.09 -0.55 8.40 8.41 1ircA1 ALA 110 HA 0.10 -0.01 0.40 -0.75 4.34 4.08 1ircA1 ALA 110 HB3 0.06 0.03 0.12 -0.04 1.41 1.57 1ircA1 ILE 111 H 0.12 0.64 -0.19 -0.55 8.25 8.27 1ircA1 ILE 111 HA 0.10 -0.05 0.15 -0.75 4.18 3.62 1ircA1 ILE 111 HB 0.14 0.21 0.18 -0.04 1.89 2.37 1ircA1 ILE 111 HG12 0.14 -0.07 -0.00 -0.04 1.49 1.51 1ircA1 ILE 111 HG13 0.10 0.05 0.05 -0.04 1.21 1.37 1ircA1 ILE 111 HG23 0.18 -0.03 -0.12 -0.04 0.93 0.93 1ircA1 ILE 111 HD13 0.10 -0.02 -0.08 -0.04 0.88 0.85 1ircA1 ILE 112 H 0.16 0.49 -0.18 -0.55 8.25 8.17 1ircA1 ILE 112 HA 0.22 -0.01 0.30 -0.75 4.18 3.93 1ircA1 ILE 112 HB 0.18 0.13 0.17 -0.04 1.89 2.33 1ircA1 ILE 112 HG12 0.29 -0.03 -0.01 -0.04 1.49 1.70 1ircA1 ILE 112 HG13 0.29 -0.06 -0.06 -0.04 1.21 1.34 1ircA1 ILE 112 HG23 0.24 -0.01 -0.12 -0.04 0.93 1.00 1ircA1 ILE 112 HD13 0.14 0.04 -0.08 -0.04 0.88 0.94 1ircA1 HIS 113 H 0.23 0.64 -0.11 -0.55 8.41 8.63 1ircA1 HIS 113 HA 0.12 -0.03 0.32 -0.75 4.63 4.29 1ircA1 HIS 113 HB2 0.07 0.00 0.10 -0.04 3.26 3.39 1ircA1 HIS 113 HB3 0.05 0.15 0.21 -0.04 3.20 3.57 1ircA1 HIS 113 HD2 0.00 0.01 -0.17 -0.04 6.97 6.77 1ircA1 HIS 113 HE1 0.03 -0.02 -0.03 -0.04 7.75 7.70 1ircA1 VAL 114 H 0.13 0.76 -0.07 -0.55 8.24 8.51 1ircA1 VAL 114 HA -0.07 -0.03 0.38 -0.75 4.13 3.66 1ircA1 VAL 114 HB 0.04 0.12 0.06 -0.04 2.12 2.30 1ircA1 VAL 114 HG13 -0.05 -0.00 -0.04 -0.04 0.97 0.84 1ircA1 VAL 114 HG23 0.06 -0.01 -0.19 -0.04 0.95 0.77 1ircA1 LEU 115 H -0.06 0.66 -0.15 -0.55 8.37 8.28 1ircA1 LEU 115 HA -0.05 -0.03 0.11 -0.75 4.35 3.63 1ircA1 LEU 115 HB2 -0.68 0.13 0.08 -0.04 1.64 1.12 1ircA1 LEU 115 HB3 -0.99 -0.07 -0.06 -0.04 1.64 0.48 1ircA1 LEU 115 HG -0.07 0.28 0.03 -0.04 1.64 1.84 1ircA1 LEU 115 HD13 -0.04 -0.03 -0.10 -0.04 0.93 0.72 1ircA1 LEU 115 HD23 -0.11 -0.03 -0.11 -0.04 0.89 0.60 1ircA1 HIS 116 H 0.01 0.58 -0.20 -0.55 8.41 8.26 1ircA1 HIS 116 HA 0.16 0.06 0.46 -0.75 4.63 4.55 1ircA1 HIS 116 HB2 0.35 -0.01 0.09 -0.04 3.26 3.65 1ircA1 HIS 116 HB3 -0.01 0.10 0.12 -0.04 3.20 3.36 1ircA1 HIS 116 HD2 -0.01 -0.00 -0.09 -0.04 6.97 6.83 1ircA1 HIS 116 HE1 0.06 -0.07 0.03 -0.04 7.75 7.73 1ircA1 SER 117 H -0.17 0.49 -0.15 -0.55 8.46 8.08 1ircA1 SER 117 HA -0.22 0.02 0.45 -0.75 4.49 3.99 1ircA1 SER 117 HB2 -0.20 -0.00 0.08 -0.04 3.95 3.79 1ircA1 SER 117 HB3 -0.16 -0.08 0.04 -0.04 3.93 3.70 1ircA1 ARG 118 H -0.24 0.48 -0.11 -0.55 8.46 8.04 1ircA1 ARG 118 HA -0.32 0.08 0.69 -0.75 4.34 4.04 1ircA1 ARG 118 HB2 -0.41 0.15 0.07 -0.04 1.90 1.67 1ircA1 ARG 118 HB3 -0.93 -0.05 -0.04 -0.04 1.80 0.73 1ircA1 ARG 118 HG2 -0.34 -0.03 0.01 -0.04 1.67 1.28 1ircA1 ARG 118 HG3 -0.27 -0.04 -0.10 -0.04 1.67 1.22 1ircA1 ARG 118 HD2 -0.31 -0.04 -0.04 -0.04 3.22 2.79 1ircA1 ARG 118 HD3 -0.49 0.02 -0.04 -0.04 3.22 2.67 1ircA1 HIS 119 H -0.17 0.53 -0.21 -0.55 8.41 8.02 1ircA1 HIS 119 HA -0.05 0.16 0.86 -0.75 4.63 4.85 1ircA1 HIS 119 HB2 -0.08 0.04 0.08 -0.04 3.26 3.26 1ircA1 HIS 119 HB3 -0.02 -0.10 0.08 -0.04 3.20 3.12 1ircA1 HIS 119 HD2 -0.13 0.03 -0.08 -0.04 6.97 6.74 1ircA1 HIS 119 HE1 0.04 0.02 -0.13 -0.04 7.75 7.64 1ircA1 PRO 120 HA -0.11 0.15 0.37 -0.51 4.44 4.34 1ircA1 PRO 120 HB2 -0.03 -0.09 0.08 -0.04 2.28 2.19 1ircA1 PRO 120 HB3 -0.13 0.02 0.08 -0.04 2.02 1.95 1ircA1 PRO 120 HG2 -0.09 -0.02 0.00 -0.04 2.03 1.88 1ircA1 PRO 120 HG3 -0.18 0.13 0.04 -0.04 2.03 1.98 1ircA1 PRO 120 HD2 -0.10 0.17 -0.36 -0.04 3.68 3.35 1ircA1 PRO 120 HD3 -0.19 0.25 -0.51 -0.04 3.65 3.16 1ircA1 GLY 121 H 0.03 0.17 -0.21 -0.55 8.43 7.87 1ircA1 GLY 121 HA2 0.06 0.02 0.24 -0.51 4.01 3.81 1ircA1 GLY 121 HA3 0.05 0.02 0.26 -0.51 4.01 3.83 1ircA1 ASP 122 H 0.16 0.65 -0.39 -0.55 8.40 8.26 1ircA1 ASP 122 HA 0.16 0.16 1.01 -0.75 4.63 5.20 1ircA1 ASP 122 HB2 0.14 0.11 0.04 -0.04 2.71 2.95 1ircA1 ASP 122 HB3 0.21 -0.04 0.11 -0.04 2.70 2.93 1ircA1 PHE 123 H 0.26 0.50 -0.12 -0.55 8.34 8.43 1ircA1 PHE 123 HA 0.10 0.05 0.86 -0.75 4.62 4.88 1ircA1 PHE 123 HB2 0.13 0.11 -0.17 -0.04 3.15 3.18 1ircA1 PHE 123 HB3 0.20 0.01 0.11 -0.04 3.06 3.33 1ircA1 PHE 123 HD2 0.20 0.03 -0.07 -0.04 7.28 7.39 1ircA1 PHE 123 HE2 0.09 0.02 -0.08 -0.04 7.38 7.37 1ircA1 PHE 123 HZ 0.09 -0.03 -0.04 -0.04 7.32 7.29 1ircA1 GLY 124 H 0.07 0.07 -0.11 -0.55 8.43 7.92 1ircA1 GLY 124 HA2 0.04 0.24 0.57 -0.51 4.01 4.35 1ircA1 GLY 124 HA3 0.01 -0.00 0.34 -0.51 4.01 3.85 1ircA1 ALA 125 H -0.04 0.19 0.14 -0.55 8.40 8.14 1ircA1 ALA 125 HA -0.14 0.14 0.36 -0.75 4.34 3.95 1ircA1 ALA 125 HB3 -0.05 0.02 0.11 -0.04 1.41 1.45 1ircA1 ASP 126 H -0.06 0.11 -0.10 -0.55 8.40 7.81 1ircA1 ASP 126 HA -0.06 0.09 0.41 -0.75 4.63 4.32 1ircA1 ASP 126 HB2 -0.04 0.06 -0.02 -0.04 2.71 2.67 1ircA1 ASP 126 HB3 -0.04 0.05 0.08 -0.04 2.70 2.76 1ircA1 ALA 127 H -0.06 0.11 -0.17 -0.55 8.40 7.72 1ircA1 ALA 127 HA -0.01 -0.01 0.41 -0.75 4.34 3.98 1ircA1 ALA 127 HB3 0.05 0.05 0.07 -0.04 1.41 1.54 1ircA1 GLN 128 H -0.33 0.44 -0.49 -0.55 8.47 7.54 1ircA1 GLN 128 HA -0.83 0.06 0.31 -0.75 4.36 3.15 1ircA1 GLN 128 HB2 -0.55 0.31 -0.06 -0.04 2.15 1.82 1ircA1 GLN 128 HB3 -0.29 -0.00 -0.04 -0.04 2.02 1.64 1ircA1 GLN 128 HG2 -0.24 -0.07 -0.04 -0.04 2.40 2.00 1ircA1 GLN 128 HG3 -1.26 0.03 -0.04 -0.04 2.39 1.08 1ircA1 GLN 128 HE21 -0.18 -0.02 -0.05 -0.04 6.97 6.67 1ircA1 GLN 128 HE22 -0.10 -0.03 -0.06 -0.04 7.69 7.45 1ircA1 GLY 129 H -0.15 0.57 -0.09 -0.55 8.43 8.20 1ircA1 GLY 129 HA2 -0.08 0.04 0.48 -0.51 4.01 3.95 1ircA1 GLY 129 HA3 -0.08 0.05 0.34 -0.51 4.01 3.81 1ircA1 ALA 130 H -0.09 0.50 -0.14 -0.55 8.40 8.12 1ircA1 ALA 130 HA -0.14 -0.01 0.42 -0.75 4.34 3.86 1ircA1 ALA 130 HB3 -0.08 0.05 0.11 -0.04 1.41 1.45 1ircA1 MET 131 H -0.00 0.57 -0.26 -0.55 8.47 8.23 1ircA1 MET 131 HA 0.05 0.00 0.53 -0.75 4.52 4.34 1ircA1 MET 131 HB2 0.30 0.01 0.06 -0.04 2.15 2.49 1ircA1 MET 131 HB3 0.30 0.11 0.09 -0.04 2.03 2.48 1ircA1 MET 131 HG2 0.31 0.03 -0.09 -0.04 2.63 2.84 1ircA1 MET 131 HG3 0.16 -0.05 -0.17 -0.04 2.56 2.46 1ircA1 MET 131 HE3 0.34 0.01 0.00 -0.04 2.10 2.41 1ircA1 ASN 132 H 0.00 0.51 -0.20 -0.55 8.53 8.30 1ircA1 ASN 132 HA 0.05 0.04 0.47 -0.75 4.76 4.57 1ircA1 ASN 132 HB2 -0.01 0.23 0.22 -0.04 2.88 3.28 1ircA1 ASN 132 HB3 -0.02 0.03 0.09 -0.04 2.79 2.85 1ircA1 ASN 132 HD21 0.03 -0.01 -0.03 -0.04 7.03 6.98 1ircA1 ASN 132 HD22 0.01 -0.01 -0.09 -0.04 7.74 7.61 1ircA1 LYS 133 H -0.06 0.55 -0.13 -0.55 8.42 8.23 1ircA1 LYS 133 HA -0.04 0.03 0.37 -0.75 4.32 3.93 1ircA1 LYS 133 HB2 -0.19 0.12 0.14 -0.04 1.87 1.90 1ircA1 LYS 133 HB3 -0.15 -0.03 -0.08 -0.04 1.79 1.50 1ircA1 LYS 133 HG2 -0.07 -0.02 0.02 -0.04 1.46 1.35 1ircA1 LYS 133 HG3 -0.08 0.25 0.07 -0.04 1.46 1.65 1ircA1 LYS 133 HD2 -0.12 -0.05 -0.06 -0.04 1.69 1.42 1ircA1 LYS 133 HD3 -0.16 -0.04 -0.00 -0.04 1.68 1.44 1ircA1 LYS 133 HE2 -0.06 0.03 -0.01 -0.04 2.99 2.91 1ircA1 LYS 133 HE3 -0.06 -0.04 -0.02 -0.04 2.99 2.83 1ircA1 ALA 134 H -0.13 0.51 -0.18 -0.55 8.40 8.05 1ircA1 ALA 134 HA -0.09 -0.02 0.42 -0.75 4.34 3.89 1ircA1 ALA 134 HB3 -0.11 0.03 0.11 -0.04 1.41 1.39 1ircA1 LEU 135 H 0.03 0.56 -0.31 -0.55 8.37 8.10 1ircA1 LEU 135 HA 0.09 0.01 0.49 -0.75 4.35 4.19 1ircA1 LEU 135 HB2 0.08 0.09 0.15 -0.04 1.64 1.93 1ircA1 LEU 135 HB3 0.12 -0.06 0.08 -0.04 1.64 1.73 1ircA1 LEU 135 HG 0.06 0.13 0.06 -0.04 1.64 1.85 1ircA1 LEU 135 HD13 0.12 -0.03 -0.00 -0.04 0.93 0.98 1ircA1 LEU 135 HD23 -0.05 -0.02 -0.02 -0.04 0.89 0.75 1ircA1 GLU 136 H 0.05 0.41 -0.41 -0.55 8.60 8.11 1ircA1 GLU 136 HA 0.06 0.00 0.44 -0.75 4.29 4.03 1ircA1 GLU 136 HB2 0.02 0.25 0.18 -0.04 2.09 2.51 1ircA1 GLU 136 HB3 0.02 0.03 0.10 -0.04 1.99 2.09 1ircA1 GLU 136 HG2 0.02 -0.06 0.01 -0.04 2.34 2.27 1ircA1 GLU 136 HG3 0.03 -0.02 0.01 -0.04 2.34 2.32 1ircA1 LEU 137 H 0.07 0.70 0.03 -0.55 8.37 8.62 1ircA1 LEU 137 HA 0.08 0.01 0.42 -0.75 4.35 4.12 1ircA1 LEU 137 HB2 0.09 0.05 0.10 -0.04 1.64 1.84 1ircA1 LEU 137 HB3 0.18 0.07 0.19 -0.04 1.64 2.04 1ircA1 LEU 137 HG 0.35 -0.04 -0.16 -0.04 1.64 1.76 1ircA1 LEU 137 HD13 0.10 0.01 0.05 -0.04 0.93 1.06 1ircA1 LEU 137 HD23 0.37 -0.01 0.02 -0.04 0.89 1.22 1ircA1 PHE 138 H 0.26 0.58 -0.18 -0.55 8.34 8.45 1ircA1 PHE 138 HA -0.11 -0.05 0.34 -0.75 4.62 4.04 1ircA1 PHE 138 HB2 -0.05 -0.01 0.09 -0.04 3.15 3.14 1ircA1 PHE 138 HB3 -0.02 0.26 0.15 -0.04 3.06 3.41 1ircA1 PHE 138 HD2 -0.13 0.03 -0.02 -0.04 7.28 7.12 1ircA1 PHE 138 HE2 -0.04 0.00 -0.06 -0.04 7.38 7.23 1ircA1 PHE 138 HZ -0.01 0.00 -0.07 -0.04 7.32 7.20 1ircA1 ARG 139 H 0.10 0.55 -0.16 -0.55 8.46 8.40 1ircA1 ARG 139 HA -0.40 -0.01 0.43 -0.75 4.34 3.61 1ircA1 ARG 139 HB2 -0.01 0.10 0.11 -0.04 1.90 2.06 1ircA1 ARG 139 HB3 -0.09 -0.08 0.03 -0.04 1.80 1.62 1ircA1 ARG 139 HG2 0.05 -0.08 -0.01 -0.04 1.67 1.60 1ircA1 ARG 139 HG3 0.15 0.32 0.06 -0.04 1.67 2.16 1ircA1 ARG 139 HD2 -0.00 -0.01 -0.13 -0.04 3.22 3.04 1ircA1 ARG 139 HD3 0.09 0.08 -0.37 -0.04 3.22 2.98 1ircA1 LYS 140 H -0.03 0.61 -0.17 -0.55 8.42 8.28 1ircA1 LYS 140 HA -0.07 0.01 0.44 -0.75 4.32 3.94 1ircA1 ASP 141 H -0.04 0.57 -0.08 -0.55 8.40 8.30 1ircA1 ASP 141 HA -0.01 0.02 0.39 -0.75 4.63 4.28 1ircA1 ASP 141 HB2 0.02 0.13 0.16 -0.04 2.71 2.98 1ircA1 ASP 141 HB3 0.05 -0.07 -0.04 -0.04 2.70 2.60 1ircA1 ILE 142 H -0.30 0.62 -0.09 -0.55 8.25 7.93 1ircA1 ILE 142 HA -0.24 -0.03 0.42 -0.75 4.18 3.57 1ircA1 ILE 142 HB -0.62 0.42 0.23 -0.04 1.89 1.88 1ircA1 ILE 142 HG12 -0.31 -0.06 0.01 -0.04 1.49 1.09 1ircA1 ILE 142 HG13 -0.62 0.01 -0.04 -0.04 1.21 0.52 1ircA1 ILE 142 HG23 -0.65 0.03 -0.09 -0.04 0.93 0.18 1ircA1 ILE 142 HD13 -0.64 -0.01 -0.09 -0.04 0.88 0.10 1ircA1 ALA 143 H -0.25 0.50 -0.27 -0.55 8.40 7.83 1ircA1 ALA 143 HA -0.26 -0.03 0.46 -0.75 4.34 3.76 1ircA1 ALA 143 HB3 -0.11 0.03 0.12 -0.04 1.41 1.42 1ircA1 ALA 144 H -0.07 0.52 -0.14 -0.55 8.40 8.16 1ircA1 ALA 144 HA -0.00 0.01 0.50 -0.75 4.34 4.09 1ircA1 ALA 144 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 1ircA1 LYS 145 H -0.03 0.55 -0.07 -0.55 8.42 8.32 1ircA1 LYS 145 HA 0.04 0.01 0.51 -0.75 4.32 4.13 1ircA1 LYS 145 HB2 -0.01 0.07 0.17 -0.04 1.87 2.06 1ircA1 LYS 145 HB3 0.06 -0.05 0.01 -0.04 1.79 1.78 1ircA1 TYR 146 H 0.13 0.71 -0.21 -0.55 8.29 8.37 1ircA1 TYR 146 HA 0.05 0.08 0.35 -0.75 4.56 4.29 1ircA1 TYR 146 HB2 -0.00 0.38 0.28 -0.04 3.06 3.68 1ircA1 TYR 146 HB3 0.06 -0.41 0.02 -0.04 2.98 2.61 1ircA1 TYR 146 HD2 0.01 -0.09 0.00 -0.04 7.15 7.03 1ircA1 TYR 146 HE2 0.09 0.03 0.05 -0.04 6.85 6.98 1ircA1 LYS 147 H 0.11 0.61 -0.04 -0.55 8.42 8.54 1ircA1 LYS 147 HA 0.04 -0.05 0.37 -0.75 4.32 3.92 1ircA1 LYS 147 HB2 0.02 0.15 0.20 -0.04 1.87 2.20 1ircA1 LYS 147 HB3 0.01 0.00 0.01 -0.04 1.79 1.77 1ircA1 LYS 147 HG2 -0.00 -0.07 0.04 -0.04 1.46 1.38 1ircA1 LYS 147 HG3 0.03 0.22 0.14 -0.04 1.46 1.80 1ircA1 LYS 147 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.64 1ircA1 LYS 147 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.60 1ircA1 LYS 147 HE2 -0.02 -0.05 -0.01 -0.04 2.99 2.87 1ircA1 LYS 147 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.92 1ircA1 GLU 148 H 0.05 0.52 -0.14 -0.55 8.60 8.48 1ircA1 GLU 148 HA 0.02 0.03 0.38 -0.75 4.29 3.96 1ircA1 GLU 148 HB2 0.01 -0.06 0.14 -0.04 2.09 2.15 1ircA1 GLU 148 HB3 0.02 0.09 0.16 -0.04 1.99 2.22 1ircA1 GLU 148 HG2 0.04 0.27 0.01 -0.04 2.34 2.62 1ircA1 GLU 148 HG3 0.02 -0.02 -0.19 -0.04 2.34 2.11 1ircA1 LEU 149 H 0.05 0.28 -0.76 -0.55 8.37 7.39 1ircA1 LEU 149 HA 0.01 0.11 0.70 -0.75 4.35 4.41 1ircA1 LEU 149 HB2 0.02 0.02 0.03 -0.04 1.64 1.67 1ircA1 LEU 149 HB3 -0.01 -0.04 0.11 -0.04 1.64 1.65 1ircA1 LEU 149 HG 0.05 0.22 -0.07 -0.04 1.64 1.79 1ircA1 LEU 149 HD13 0.04 -0.04 -0.16 -0.04 0.93 0.73 1ircA1 LEU 149 HD23 0.01 0.01 -0.09 -0.04 0.89 0.78 1ircA1 GLY 150 H 0.03 0.73 -0.17 -0.55 8.43 8.46 1ircA1 GLY 150 HA2 0.01 -0.03 0.33 -0.51 4.01 3.82 1ircA1 GLY 150 HA3 0.01 0.15 0.57 -0.51 4.01 4.23 1ircA1 TYR 151 H 0.08 0.49 -0.07 -0.55 8.29 8.25 1ircA1 TYR 151 HA -0.09 0.29 1.07 -0.75 4.56 5.07 1ircA1 TYR 151 HB2 -0.21 0.16 -0.02 -0.04 3.06 2.95 1ircA1 TYR 151 HB3 -0.31 -0.11 0.08 -0.04 2.98 2.59 1ircA1 TYR 151 HD2 -0.76 -0.02 -0.02 -0.04 7.15 6.31 1ircA1 TYR 151 HE2 -0.18 0.07 -0.18 -0.04 6.85 6.52 1ircA1 GLN 152 H 0.06 0.03 -0.51 -0.55 8.47 7.50 1ircA1 GLN 152 HA -0.07 0.07 0.11 -0.75 4.36 3.72 1ircA1 GLN 152 HB2 -0.16 -0.07 0.09 -0.04 2.15 1.97 1ircA1 GLN 152 HB3 -0.33 0.35 0.34 -0.04 2.02 2.34 1ircA1 GLN 152 HG2 -1.21 0.04 -0.40 -0.04 2.40 0.80 1ircA1 GLN 152 HG3 -0.09 -0.06 -0.03 -0.04 2.39 2.16 1ircA1 GLN 152 HE21 -0.30 -0.06 -0.00 -0.04 6.97 6.57 1ircA1 GLN 152 HE22 -0.55 0.22 -0.01 -0.04 7.69 7.30