============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TYR 2 0.840 40.644 36.690 -9.629 -99.200 -91.000 TRP 5 1.040 46.167 37.860 2.562 -99.200 -91.000 TRP6 5 1.020 48.257 37.356 1.583 -99.200 -91.000 TYR 24 0.840 45.313 27.427 12.735 -99.200 -91.000 PHE 26 1.000 45.746 33.456 21.887 -99.200 -91.000 TYR 31 0.840 31.180 35.247 11.611 -99.200 -91.000 TYR 37 0.840 18.997 38.168 -2.249 -99.200 -91.000 PHE 42 1.000 18.588 42.388 1.746 -99.200 -91.000 HIS 47 0.900 25.092 41.759 6.771 -99.200 -91.000 TYR 52 0.840 34.888 49.443 9.700 -99.200 -91.000 TYR 64 0.840 42.090 48.087 4.522 -99.200 -91.000 PHE 69 1.000 36.124 45.291 5.034 -99.200 -91.000 HIS 70 0.900 29.864 49.479 -0.901 -99.200 -91.000 HIS 74 0.900 30.895 47.378 -7.181 -99.200 -91.000 HIS 86 0.900 27.473 32.466 1.552 -99.200 -91.000 TYR 88 0.840 33.736 34.018 6.675 -99.200 -91.000 PHE 89 1.000 32.271 41.207 4.940 -99.200 -91.000 HIS 100 0.900 46.197 33.062 27.195 -99.200 -91.000 PHE 102 1.000 43.669 43.551 23.332 -99.200 -91.000 TYR 114 0.840 35.608 32.219 1.658 -99.200 -91.000 PHE 133 1.000 12.489 24.174 22.609 -99.200 -91.000 TRP 139 1.040 31.256 34.818 23.991 -99.200 -91.000 TRP6 139 1.020 32.989 36.432 24.076 -99.200 -91.000 HIS 160 0.900 22.724 20.035 9.913 -99.200 -91.000 TYR 165 0.840 17.688 25.109 8.093 -99.200 -91.000 HIS 170 0.900 16.892 25.341 26.530 -99.200 -91.000 PHE 184 1.000 12.260 38.016 14.541 -99.200 -91.000 TYR 192 0.840 4.675 38.275 22.111 -99.200 -91.000 HIS 194 0.900 16.873 37.607 24.758 -99.200 -91.000 PHE 225 1.000 9.860 33.674 22.229 -99.200 -91.000 HIS 228 0.900 8.106 24.584 30.018 -99.200 -91.000 PHE 237 1.000 9.504 34.946 11.583 -99.200 -91.000 TRP 264 1.040 -0.479 37.779 11.658 -99.200 -91.000 TRP6 264 1.020 -0.630 40.069 11.084 -99.200 -91.000 PHE 272 1.000 13.931 39.340 3.547 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2daaA1 GLY 1 HA2 -0.08 0.02 0.17 -0.51 4.01 3.61 2daaA1 GLY 1 HA3 0.00 -0.00 0.21 -0.51 4.01 3.72 2daaA1 TYR 2 H 0.22 0.15 0.11 -0.55 8.29 8.22 2daaA1 TYR 2 HA 0.03 0.15 1.01 -0.75 4.56 4.99 2daaA1 TYR 2 HB2 0.03 -0.04 -0.06 -0.04 3.06 2.95 2daaA1 TYR 2 HB3 0.04 0.04 -0.14 -0.04 2.98 2.88 2daaA1 TYR 2 HD2 0.02 0.01 -0.34 -0.04 7.15 6.79 2daaA1 TYR 2 HE2 0.01 0.02 -0.09 -0.04 6.85 6.75 2daaA1 THR 3 H 0.16 0.74 0.24 -0.55 8.28 8.87 2daaA1 THR 3 HA 0.19 0.21 1.07 -0.75 4.39 5.10 2daaA1 THR 3 HB 0.04 -0.03 -0.06 -0.04 4.32 4.24 2daaA1 THR 3 HG23 0.11 0.04 -0.13 -0.04 1.22 1.21 2daaA1 LEU 4 H 0.19 0.67 0.32 -0.55 8.37 9.01 2daaA1 LEU 4 HA 0.12 0.13 0.64 -0.75 4.35 4.49 2daaA1 LEU 4 HB2 0.07 0.00 -0.02 -0.04 1.64 1.65 2daaA1 LEU 4 HB3 0.14 -0.07 0.19 -0.04 1.64 1.86 2daaA1 LEU 4 HG 0.06 -0.05 -0.37 -0.04 1.64 1.24 2daaA1 LEU 4 HD13 -0.06 0.04 -0.30 -0.04 0.93 0.58 2daaA1 LEU 4 HD23 -0.13 -0.01 -0.18 -0.04 0.89 0.52 2daaA1 TRP 5 H 0.23 0.79 0.20 -0.55 7.97 8.64 2daaA1 TRP 5 HA 0.06 0.30 0.95 -0.75 4.62 5.17 2daaA1 TRP 5 HB2 0.04 0.02 -0.14 -0.04 3.23 3.11 2daaA1 TRP 5 HB3 0.03 -0.02 0.16 -0.04 3.23 3.36 2daaA1 TRP 5 HD1 0.05 0.16 0.11 -0.04 7.22 7.49 2daaA1 TRP 5 HE1 0.02 -0.04 0.01 -0.04 10.20 10.15 2daaA1 TRP 5 HE3 0.02 -0.02 -0.04 -0.04 7.59 7.50 2daaA1 TRP 5 HZ2 0.00 0.07 0.10 -0.04 7.44 7.57 2daaA1 TRP 5 HZ3 0.01 0.07 0.05 -0.04 7.13 7.22 2daaA1 TRP 5 HH2 0.00 0.01 0.08 -0.04 7.19 7.24 2daaA1 ASN 6 H 0.19 0.66 0.16 -0.55 8.53 8.99 2daaA1 ASN 6 HA 0.07 -0.03 0.42 -0.75 4.76 4.47 2daaA1 ASN 6 HB2 -0.38 0.24 0.19 -0.04 2.88 2.89 2daaA1 ASN 6 HB3 -0.08 -0.00 0.24 -0.04 2.79 2.90 2daaA1 ASN 6 HD21 -0.26 0.00 0.04 -0.04 7.03 6.77 2daaA1 ASN 6 HD22 -0.96 0.04 -0.04 -0.04 7.74 6.73 2daaA1 ASP 7 H -0.10 0.21 0.27 -0.55 8.40 8.23 2daaA1 ASP 7 HA -0.28 0.20 0.84 -0.75 4.63 4.64 2daaA1 ASP 7 HB2 -0.37 -0.02 0.14 -0.04 2.71 2.42 2daaA1 ASP 7 HB3 -0.31 -0.01 -0.06 -0.04 2.70 2.28 2daaA1 GLN 8 H -0.05 0.41 -0.09 -0.55 8.47 8.20 2daaA1 GLN 8 HA -0.04 0.18 0.93 -0.75 4.36 4.67 2daaA1 GLN 8 HB2 0.01 0.06 0.05 -0.04 2.15 2.23 2daaA1 GLN 8 HB3 0.02 0.04 -0.05 -0.04 2.02 1.99 2daaA1 GLN 8 HG2 -0.10 -0.17 -0.30 -0.04 2.40 1.79 2daaA1 GLN 8 HG3 -0.10 0.02 -0.02 -0.04 2.39 2.25 2daaA1 GLN 8 HE21 -0.02 -0.00 -0.00 -0.04 6.97 6.90 2daaA1 GLN 8 HE22 -0.00 0.01 -0.03 -0.04 7.69 7.63 2daaA1 ILE 9 H 0.01 0.20 0.09 -0.55 8.25 8.00 2daaA1 ILE 9 HA 0.10 0.18 0.71 -0.75 4.18 4.42 2daaA1 ILE 9 HB -0.02 -0.02 0.14 -0.04 1.89 1.95 2daaA1 ILE 9 HG12 -0.03 -0.06 -0.12 -0.04 1.49 1.25 2daaA1 ILE 9 HG13 -0.04 -0.01 -0.10 -0.04 1.21 1.02 2daaA1 ILE 9 HG23 0.02 0.01 -0.23 -0.04 0.93 0.69 2daaA1 ILE 9 HD13 0.01 0.03 -0.16 -0.04 0.88 0.72 2daaA1 VAL 10 H 0.20 0.64 0.22 -0.55 8.24 8.75 2daaA1 VAL 10 HA 0.20 0.18 0.92 -0.75 4.13 4.68 2daaA1 VAL 10 HB 0.17 -0.08 0.12 -0.04 2.12 2.30 2daaA1 VAL 10 HG13 0.23 -0.00 -0.22 -0.04 0.97 0.93 2daaA1 VAL 10 HG23 0.27 0.08 -0.17 -0.04 0.95 1.09 2daaA1 LYS 11 H 0.09 0.10 0.16 -0.55 8.42 8.21 2daaA1 LYS 11 HA -0.25 0.25 0.64 -0.75 4.32 4.20 2daaA1 LYS 11 HB2 -0.02 -0.01 0.17 -0.04 1.87 1.97 2daaA1 LYS 11 HB3 -0.08 -0.14 0.00 -0.04 1.79 1.53 2daaA1 LYS 11 HG2 -0.15 -0.02 0.06 -0.04 1.46 1.31 2daaA1 LYS 11 HG3 -0.38 0.20 0.12 -0.04 1.46 1.35 2daaA1 LYS 11 HD2 -0.21 0.01 -0.03 -0.04 1.69 1.42 2daaA1 LYS 11 HD3 -0.03 -0.04 0.03 -0.04 1.68 1.60 2daaA1 LYS 11 HE2 -0.10 -0.02 0.01 -0.04 2.99 2.84 2daaA1 LYS 11 HE3 -0.29 0.07 -0.01 -0.04 2.99 2.71 2daaA1 ASP 12 H -0.15 0.59 0.30 -0.55 8.40 8.59 2daaA1 ASP 12 HA -0.09 0.04 0.32 -0.75 4.63 4.14 2daaA1 ASP 12 HB2 -0.10 0.10 0.02 -0.04 2.71 2.69 2daaA1 ASP 12 HB3 -0.11 0.02 0.11 -0.04 2.70 2.67 2daaA1 GLU 13 H -0.10 0.10 -0.17 -0.55 8.60 7.88 2daaA1 GLU 13 HA -0.11 0.10 0.34 -0.75 4.29 3.88 2daaA1 GLU 13 HB2 -0.07 -0.03 -0.01 -0.04 2.09 1.95 2daaA1 GLU 13 HB3 -0.06 0.02 0.06 -0.04 1.99 1.97 2daaA1 GLU 13 HG2 -0.06 0.01 0.03 -0.04 2.34 2.28 2daaA1 GLU 13 HG3 -0.08 0.03 0.03 -0.04 2.34 2.27 2daaA1 GLU 14 H -0.07 0.32 -0.56 -0.55 8.60 7.74 2daaA1 GLU 14 HA -0.05 0.13 0.61 -0.75 4.29 4.22 2daaA1 GLU 14 HB2 0.05 0.11 0.02 -0.04 2.09 2.24 2daaA1 GLU 14 HB3 0.11 -0.03 0.09 -0.04 1.99 2.12 2daaA1 GLU 14 HG2 0.02 0.03 -0.04 -0.04 2.34 2.31 2daaA1 GLU 14 HG3 -0.00 -0.08 -0.04 -0.04 2.34 2.17 2daaA1 VAL 15 H -0.25 0.45 -0.21 -0.55 8.24 7.68 2daaA1 VAL 15 HA -1.46 0.04 0.68 -0.75 4.13 2.64 2daaA1 VAL 15 HB -0.38 0.12 0.12 -0.04 2.12 1.95 2daaA1 VAL 15 HG13 -0.88 -0.03 -0.18 -0.04 0.97 -0.16 2daaA1 VAL 15 HG23 -0.27 0.01 -0.08 -0.04 0.95 0.56 2daaA1 LYS 16 H -1.21 0.20 0.13 -0.55 8.42 6.98 2daaA1 LYS 16 HA -0.26 0.16 0.83 -0.75 4.32 4.30 2daaA1 LYS 16 HB2 -0.04 -0.05 -0.08 -0.04 1.87 1.65 2daaA1 LYS 16 HB3 -0.11 0.05 -0.00 -0.04 1.79 1.69 2daaA1 LYS 16 HG2 -0.26 0.06 -0.12 -0.04 1.46 1.09 2daaA1 LYS 16 HG3 0.12 -0.05 0.02 -0.04 1.46 1.51 2daaA1 LYS 16 HD2 0.05 -0.00 -0.04 -0.04 1.69 1.66 2daaA1 LYS 16 HD3 0.01 -0.06 -0.05 -0.04 1.68 1.53 2daaA1 LYS 16 HE2 -0.10 0.00 -0.16 -0.04 2.99 2.70 2daaA1 LYS 16 HE3 -0.11 0.08 -0.37 -0.04 2.99 2.54 2daaA1 ILE 17 H -0.18 0.22 0.07 -0.55 8.25 7.81 2daaA1 ILE 17 HA -0.03 0.11 0.84 -0.75 4.18 4.35 2daaA1 ILE 17 HB -0.20 0.02 0.02 -0.04 1.89 1.69 2daaA1 ILE 17 HG12 -0.22 0.02 -0.15 -0.04 1.49 1.10 2daaA1 ILE 17 HG13 -0.14 0.02 -0.09 -0.04 1.21 0.96 2daaA1 ILE 17 HG23 -0.11 0.03 -0.10 -0.04 0.93 0.71 2daaA1 ILE 17 HD13 -0.12 0.02 -0.22 -0.04 0.88 0.52 2daaA1 ASP 18 H 0.02 0.12 0.13 -0.55 8.40 8.11 2daaA1 ASP 18 HA -0.01 0.16 0.57 -0.75 4.63 4.59 2daaA1 ASP 18 HB2 0.05 0.10 0.06 -0.04 2.71 2.89 2daaA1 ASP 18 HB3 0.04 -0.08 -0.02 -0.04 2.70 2.60 2daaA1 LYS 19 H -0.00 0.19 0.15 -0.55 8.42 8.21 2daaA1 LYS 19 HA 0.03 0.13 0.35 -0.75 4.32 4.08 2daaA1 LYS 19 HB2 0.11 0.05 0.09 -0.04 1.87 2.08 2daaA1 LYS 19 HB3 0.03 0.04 0.13 -0.04 1.79 1.94 2daaA1 LYS 19 HG2 0.03 -0.10 0.05 -0.04 1.46 1.40 2daaA1 LYS 19 HG3 0.04 0.04 -0.22 -0.04 1.46 1.27 2daaA1 LYS 19 HD2 0.03 0.03 -0.01 -0.04 1.69 1.70 2daaA1 LYS 19 HD3 0.02 0.02 0.02 -0.04 1.68 1.69 2daaA1 LYS 19 HE2 0.02 0.00 -0.03 -0.04 2.99 2.94 2daaA1 LYS 19 HE3 0.01 0.02 -0.01 -0.04 2.99 2.98 2daaA1 GLU 20 H 0.04 0.01 -0.37 -0.55 8.60 7.75 2daaA1 GLU 20 HA 0.04 0.26 0.81 -0.75 4.29 4.65 2daaA1 GLU 20 HB2 0.04 -0.06 -0.05 -0.04 2.09 1.98 2daaA1 GLU 20 HB3 0.05 0.22 0.12 -0.04 1.99 2.34 2daaA1 GLU 20 HG2 0.02 0.08 -0.03 -0.04 2.34 2.37 2daaA1 GLU 20 HG3 0.03 -0.06 -0.12 -0.04 2.34 2.15 2daaA1 ASP 21 H 0.07 0.43 -0.41 -0.55 8.40 7.95 2daaA1 ASP 21 HA 0.08 0.11 0.51 -0.75 4.63 4.58 2daaA1 ASP 21 HB2 0.05 0.04 0.13 -0.04 2.71 2.89 2daaA1 ASP 21 HB3 0.07 -0.01 0.11 -0.04 2.70 2.83 2daaA1 ARG 22 H 0.10 0.84 0.37 -0.55 8.46 9.22 2daaA1 ARG 22 HA 0.20 0.08 0.39 -0.75 4.34 4.26 2daaA1 ARG 22 HB2 0.11 -0.08 0.19 -0.04 1.90 2.08 2daaA1 ARG 22 HB3 0.23 -0.02 0.15 -0.04 1.80 2.12 2daaA1 ARG 22 HG2 0.32 0.02 0.03 -0.04 1.67 2.00 2daaA1 ARG 22 HG3 0.14 0.13 0.09 -0.04 1.67 1.99 2daaA1 ARG 22 HD2 0.07 0.06 -0.10 -0.04 3.22 3.22 2daaA1 ARG 22 HD3 0.04 -0.05 -0.14 -0.04 3.22 3.03 2daaA1 GLY 23 H 0.10 0.09 -0.40 -0.55 8.43 7.69 2daaA1 GLY 23 HA2 0.08 -0.01 0.34 -0.51 4.01 3.91 2daaA1 GLY 23 HA3 0.09 0.09 0.16 -0.51 4.01 3.85 2daaA1 TYR 24 H 0.16 0.34 -0.27 -0.55 8.29 7.98 2daaA1 TYR 24 HA -0.04 0.12 0.52 -0.75 4.56 4.41 2daaA1 TYR 24 HB2 -0.02 -0.11 0.02 -0.04 3.06 2.91 2daaA1 TYR 24 HB3 -0.05 0.20 0.05 -0.04 2.98 3.14 2daaA1 TYR 24 HD2 -0.05 0.11 0.04 -0.04 7.15 7.21 2daaA1 TYR 24 HE2 -0.05 -0.02 -0.00 -0.04 6.85 6.74 2daaA1 GLN 25 H -0.04 0.14 -0.12 -0.55 8.47 7.91 2daaA1 GLN 25 HA -0.38 0.23 0.88 -0.75 4.36 4.34 2daaA1 GLN 25 HB2 -0.45 -0.01 0.00 -0.04 2.15 1.66 2daaA1 GLN 25 HB3 -0.78 -0.02 0.02 -0.04 2.02 1.21 2daaA1 GLN 25 HG2 -0.23 0.02 -0.03 -0.04 2.40 2.11 2daaA1 GLN 25 HG3 -0.06 0.10 -0.00 -0.04 2.39 2.39 2daaA1 GLN 25 HE21 -0.05 -0.09 -0.01 -0.04 6.97 6.78 2daaA1 GLN 25 HE22 -0.09 0.03 -0.01 -0.04 7.69 7.58 2daaA1 PHE 26 H -0.02 0.30 0.03 -0.55 8.34 8.10 2daaA1 PHE 26 HA -0.09 0.23 0.90 -0.75 4.62 4.90 2daaA1 PHE 26 HB2 -0.03 0.00 0.10 -0.04 3.15 3.18 2daaA1 PHE 26 HB3 -0.05 -0.00 0.11 -0.04 3.06 3.08 2daaA1 PHE 26 HD2 -0.10 -0.04 0.03 -0.04 7.28 7.14 2daaA1 PHE 26 HE2 -0.40 -0.03 -0.06 -0.04 7.38 6.85 2daaA1 PHE 26 HZ -0.21 -0.15 -0.31 -0.04 7.32 6.61 2daaA1 GLY 27 H 0.02 0.14 -0.12 -0.55 8.43 7.94 2daaA1 GLY 27 HA2 0.02 0.18 0.30 -0.51 4.01 4.00 2daaA1 GLY 27 HA3 -0.03 0.03 0.36 -0.51 4.01 3.86 2daaA1 ASP 28 H 0.12 0.30 -0.22 -0.55 8.40 8.05 2daaA1 ASP 28 HA 0.04 0.16 0.48 -0.75 4.63 4.56 2daaA1 ASP 28 HB2 0.14 0.07 0.00 -0.04 2.71 2.88 2daaA1 ASP 28 HB3 0.11 -0.20 0.07 -0.04 2.70 2.63 2daaA1 GLY 29 H 0.05 0.48 0.31 -0.55 8.43 8.72 2daaA1 GLY 29 HA2 0.04 0.09 0.55 -0.51 4.01 4.18 2daaA1 GLY 29 HA3 0.07 0.03 0.45 -0.51 4.01 4.04 2daaA1 VAL 30 H 0.06 0.55 0.40 -0.55 8.24 8.71 2daaA1 VAL 30 HA 0.12 0.19 1.04 -0.75 4.13 4.73 2daaA1 VAL 30 HB -0.02 0.09 0.13 -0.04 2.12 2.28 2daaA1 VAL 30 HG13 0.05 -0.04 -0.44 -0.04 0.97 0.50 2daaA1 VAL 30 HG23 -0.01 -0.01 -0.05 -0.04 0.95 0.83 2daaA1 TYR 31 H -0.12 0.56 0.34 -0.55 8.29 8.51 2daaA1 TYR 31 HA -0.20 0.12 0.94 -0.75 4.56 4.67 2daaA1 TYR 31 HB2 -0.44 0.12 0.19 -0.04 3.06 2.88 2daaA1 TYR 31 HB3 -0.05 -0.06 -0.27 -0.04 2.98 2.56 2daaA1 TYR 31 HD2 -0.06 0.01 -0.28 -0.04 7.15 6.77 2daaA1 TYR 31 HE2 0.05 0.07 -0.17 -0.04 6.85 6.75 2daaA1 GLU 32 H -0.54 0.68 0.44 -0.55 8.60 8.63 2daaA1 GLU 32 HA -0.41 0.10 0.71 -0.75 4.29 3.94 2daaA1 GLU 32 HB2 -1.48 -0.01 -0.03 -0.04 2.09 0.52 2daaA1 GLU 32 HB3 -0.56 -0.04 -0.01 -0.04 1.99 1.34 2daaA1 GLU 32 HG2 -0.26 0.03 -0.30 -0.04 2.34 1.77 2daaA1 GLU 32 HG3 -0.08 0.10 -0.02 -0.04 2.34 2.29 2daaA1 VAL 33 H -0.20 0.24 0.18 -0.55 8.24 7.91 2daaA1 VAL 33 HA -0.11 0.41 0.95 -0.75 4.13 4.63 2daaA1 VAL 33 HB -0.02 -0.12 0.13 -0.04 2.12 2.07 2daaA1 VAL 33 HG13 -0.15 0.01 -0.16 -0.04 0.97 0.63 2daaA1 VAL 33 HG23 0.16 0.00 -0.16 -0.04 0.95 0.92 2daaA1 VAL 34 H 0.06 0.57 0.30 -0.55 8.24 8.63 2daaA1 VAL 34 HA -0.42 0.15 0.99 -0.75 4.13 4.09 2daaA1 VAL 34 HB 0.15 -0.04 0.10 -0.04 2.12 2.29 2daaA1 VAL 34 HG13 0.03 0.07 -0.06 -0.04 0.97 0.96 2daaA1 VAL 34 HG23 0.05 -0.01 -0.12 -0.04 0.95 0.83 2daaA1 LYS 35 H 0.05 0.15 0.21 -0.55 8.42 8.28 2daaA1 LYS 35 HA 0.03 0.24 0.94 -0.75 4.32 4.78 2daaA1 LYS 35 HB2 0.15 -0.07 0.16 -0.04 1.87 2.07 2daaA1 LYS 35 HB3 -0.02 -0.04 0.05 -0.04 1.79 1.74 2daaA1 LYS 35 HG2 0.03 -0.07 0.01 -0.04 1.46 1.39 2daaA1 LYS 35 HG3 0.02 0.12 0.09 -0.04 1.46 1.66 2daaA1 LYS 35 HD2 -1.13 -0.09 -0.10 -0.04 1.69 0.33 2daaA1 LYS 35 HD3 -0.27 0.28 0.31 -0.04 1.68 1.96 2daaA1 LYS 35 HE2 -0.07 -0.05 -0.00 -0.04 2.99 2.83 2daaA1 LYS 35 HE3 -0.22 -0.05 0.02 -0.04 2.99 2.70 2daaA1 VAL 36 H -0.12 0.75 0.33 -0.55 8.24 8.65 2daaA1 VAL 36 HA 0.02 0.22 0.91 -0.75 4.13 4.53 2daaA1 VAL 36 HB -0.03 -0.12 -0.19 -0.04 2.12 1.74 2daaA1 VAL 36 HG13 0.03 0.03 -0.52 -0.04 0.97 0.47 2daaA1 VAL 36 HG23 0.04 -0.01 -0.38 -0.04 0.95 0.56 2daaA1 TYR 37 H 0.15 0.74 0.21 -0.55 8.29 8.84 2daaA1 TYR 37 HA 0.02 0.07 1.02 -0.75 4.56 4.91 2daaA1 TYR 37 HB2 -0.02 0.03 0.17 -0.04 3.06 3.20 2daaA1 TYR 37 HB3 -0.03 0.08 0.02 -0.04 2.98 3.01 2daaA1 TYR 37 HD2 -0.03 0.00 -0.01 -0.04 7.15 7.08 2daaA1 TYR 37 HE2 -0.19 -0.04 -0.03 -0.04 6.85 6.55 2daaA1 ASN 38 H 0.08 0.09 -0.05 -0.55 8.53 8.11 2daaA1 ASN 38 HA 0.05 -0.08 0.28 -0.75 4.76 4.25 2daaA1 ASN 38 HB2 0.07 0.14 -0.11 -0.04 2.88 2.94 2daaA1 ASN 38 HB3 0.04 -0.01 0.20 -0.04 2.79 2.99 2daaA1 ASN 38 HD21 0.04 -0.02 -0.03 -0.04 7.03 6.97 2daaA1 ASN 38 HD22 0.03 0.08 -0.07 -0.04 7.74 7.74 2daaA1 GLY 39 H 0.04 0.60 -0.12 -0.55 8.43 8.39 2daaA1 GLY 39 HA2 0.01 0.17 0.26 -0.51 4.01 3.94 2daaA1 GLY 39 HA3 0.02 0.07 0.42 -0.51 4.01 4.01 2daaA1 GLU 40 H 0.09 0.53 -0.46 -0.55 8.60 8.22 2daaA1 GLU 40 HA 0.10 0.13 0.99 -0.75 4.29 4.75 2daaA1 GLU 40 HB2 0.11 0.18 0.11 -0.04 2.09 2.45 2daaA1 GLU 40 HB3 0.13 -0.01 -0.03 -0.04 1.99 2.04 2daaA1 GLU 40 HG2 0.10 -0.02 0.03 -0.04 2.34 2.41 2daaA1 GLU 40 HG3 0.07 0.08 -0.08 -0.04 2.34 2.37 2daaA1 MET 41 H 0.14 0.12 0.12 -0.55 8.47 8.31 2daaA1 MET 41 HA 0.13 0.17 0.62 -0.75 4.52 4.69 2daaA1 MET 41 HB2 0.13 -0.08 0.07 -0.04 2.15 2.24 2daaA1 MET 41 HB3 0.10 -0.00 -0.06 -0.04 2.03 2.03 2daaA1 MET 41 HG2 0.09 0.04 -0.16 -0.04 2.63 2.56 2daaA1 MET 41 HG3 0.11 0.05 -0.06 -0.04 2.56 2.62 2daaA1 MET 41 HE3 0.33 0.01 -0.04 -0.04 2.10 2.36 2daaA1 PHE 42 H 0.27 0.72 0.36 -0.55 8.34 9.13 2daaA1 PHE 42 HA 0.12 0.13 0.82 -0.75 4.62 4.94 2daaA1 PHE 42 HB2 0.39 0.08 0.07 -0.04 3.15 3.64 2daaA1 PHE 42 HB3 0.20 -0.04 0.20 -0.04 3.06 3.38 2daaA1 PHE 42 HD2 0.18 -0.00 0.05 -0.04 7.28 7.47 2daaA1 PHE 42 HE2 0.09 0.05 -0.08 -0.04 7.38 7.40 2daaA1 PHE 42 HZ -0.25 0.02 -0.08 -0.04 7.32 6.97 2daaA1 THR 43 H -0.15 0.26 0.17 -0.55 8.28 8.00 2daaA1 THR 43 HA -0.15 0.02 0.34 -0.75 4.39 3.84 2daaA1 THR 43 HB -0.19 -0.12 0.20 -0.04 4.32 4.16 2daaA1 THR 43 HG23 -0.60 0.04 0.03 -0.04 1.22 0.65 2daaA1 VAL 44 H -0.01 0.20 -0.21 -0.55 8.24 7.67 2daaA1 VAL 44 HA 0.05 0.15 0.22 -0.75 4.13 3.79 2daaA1 VAL 44 HB -0.28 -0.04 0.01 -0.04 2.12 1.77 2daaA1 VAL 44 HG13 -0.12 0.01 -0.08 -0.04 0.97 0.74 2daaA1 VAL 44 HG23 0.01 0.02 -0.09 -0.04 0.95 0.85 2daaA1 ASN 45 H -0.10 0.16 -0.03 -0.55 8.53 8.01 2daaA1 ASN 45 HA -0.09 0.06 0.36 -0.75 4.76 4.33 2daaA1 ASN 45 HB2 -0.06 0.01 0.05 -0.04 2.88 2.84 2daaA1 ASN 45 HB3 -0.06 0.05 0.01 -0.04 2.79 2.75 2daaA1 ASN 45 HD21 -0.02 0.06 0.01 -0.04 7.03 7.04 2daaA1 ASN 45 HD22 -0.03 0.03 0.02 -0.04 7.74 7.72 2daaA1 GLU 46 H -0.05 0.11 -0.43 -0.55 8.60 7.68 2daaA1 GLU 46 HA -0.07 0.07 0.38 -0.75 4.29 3.92 2daaA1 GLU 46 HB2 -0.13 0.13 0.12 -0.04 2.09 2.17 2daaA1 GLU 46 HB3 -0.17 0.01 0.03 -0.04 1.99 1.81 2daaA1 GLU 46 HG2 -0.09 0.05 0.02 -0.04 2.34 2.28 2daaA1 GLU 46 HG3 -0.07 0.02 0.01 -0.04 2.34 2.26 2daaA1 HIS 47 H 0.09 0.44 -0.06 -0.55 8.41 8.34 2daaA1 HIS 47 HA -0.03 0.03 0.48 -0.75 4.63 4.36 2daaA1 HIS 47 HB2 0.06 0.14 0.18 -0.04 3.26 3.60 2daaA1 HIS 47 HB3 0.08 -0.06 -0.00 -0.04 3.20 3.17 2daaA1 HIS 47 HD2 -0.05 0.37 0.16 -0.04 6.97 7.41 2daaA1 HIS 47 HE1 0.00 -0.14 0.19 -0.04 7.75 7.76 2daaA1 ILE 48 H 0.06 0.49 -0.13 -0.55 8.25 8.12 2daaA1 ILE 48 HA 0.07 0.05 0.46 -0.75 4.18 4.00 2daaA1 ILE 48 HB -0.05 0.05 0.10 -0.04 1.89 1.94 2daaA1 ILE 48 HG12 -0.07 -0.01 -0.08 -0.04 1.49 1.29 2daaA1 ILE 48 HG13 0.01 0.16 -0.05 -0.04 1.21 1.28 2daaA1 ILE 48 HG23 -0.10 -0.00 -0.10 -0.04 0.93 0.68 2daaA1 ILE 48 HD13 -0.03 -0.01 -0.13 -0.04 0.88 0.67 2daaA1 ASP 49 H -0.03 0.61 -0.06 -0.55 8.40 8.37 2daaA1 ASP 49 HA -0.06 0.00 0.41 -0.75 4.63 4.23 2daaA1 ASP 49 HB2 -0.05 0.12 0.18 -0.04 2.71 2.93 2daaA1 ASP 49 HB3 -0.03 -0.01 0.02 -0.04 2.70 2.63 2daaA1 ARG 50 H -0.02 0.39 -0.26 -0.55 8.46 8.02 2daaA1 ARG 50 HA -0.02 0.04 0.47 -0.75 4.34 4.08 2daaA1 ARG 50 HB2 -0.08 0.09 0.17 -0.04 1.90 2.03 2daaA1 ARG 50 HB3 -0.07 0.08 0.13 -0.04 1.80 1.90 2daaA1 ARG 50 HG2 -0.07 -0.03 0.04 -0.04 1.67 1.57 2daaA1 ARG 50 HG3 -0.05 -0.00 0.12 -0.04 1.67 1.69 2daaA1 ARG 50 HD2 -0.07 0.03 0.02 -0.04 3.22 3.16 2daaA1 ARG 50 HD3 -0.10 0.02 0.04 -0.04 3.22 3.14 2daaA1 LEU 51 H 0.03 0.41 -0.19 -0.55 8.37 8.07 2daaA1 LEU 51 HA -0.06 0.06 0.40 -0.75 4.35 4.00 2daaA1 LEU 51 HB2 -0.01 0.06 0.07 -0.04 1.64 1.72 2daaA1 LEU 51 HB3 0.05 0.09 0.14 -0.04 1.64 1.88 2daaA1 LEU 51 HG -0.13 -0.03 -0.24 -0.04 1.64 1.19 2daaA1 LEU 51 HD13 -0.08 -0.00 -0.20 -0.04 0.93 0.61 2daaA1 LEU 51 HD23 -0.18 -0.01 -0.14 -0.04 0.89 0.52 2daaA1 TYR 52 H 0.28 0.48 -0.16 -0.55 8.29 8.34 2daaA1 TYR 52 HA -0.03 0.02 0.37 -0.75 4.56 4.17 2daaA1 TYR 52 HB2 -0.03 0.12 0.14 -0.04 3.06 3.26 2daaA1 TYR 52 HB3 -0.01 -0.01 0.00 -0.04 2.98 2.92 2daaA1 TYR 52 HD2 -0.05 0.14 0.05 -0.04 7.15 7.25 2daaA1 TYR 52 HE2 -0.09 0.07 -0.04 -0.04 6.85 6.74 2daaA1 ALA 53 H 0.07 0.38 -0.25 -0.55 8.40 8.05 2daaA1 ALA 53 HA 0.04 0.04 0.52 -0.75 4.34 4.19 2daaA1 ALA 53 HB3 0.01 0.03 0.13 -0.04 1.41 1.54 2daaA1 SER 54 H -0.00 0.68 0.01 -0.55 8.46 8.60 2daaA1 SER 54 HA 0.01 -0.00 0.37 -0.75 4.49 4.11 2daaA1 SER 54 HB2 -0.04 0.16 0.24 -0.04 3.95 4.27 2daaA1 SER 54 HB3 -0.00 -0.05 -0.00 -0.04 3.93 3.83 2daaA1 ALA 55 H -0.03 0.57 -0.15 -0.55 8.40 8.24 2daaA1 ALA 55 HA -0.02 -0.01 0.34 -0.75 4.34 3.89 2daaA1 ALA 55 HB3 -0.10 0.02 0.02 -0.04 1.41 1.31 2daaA1 GLU 56 H 0.00 0.42 -0.30 -0.55 8.60 8.18 2daaA1 GLU 56 HA 0.01 0.03 0.43 -0.75 4.29 4.01 2daaA1 GLU 56 HB2 0.04 0.10 0.21 -0.04 2.09 2.40 2daaA1 GLU 56 HB3 0.03 0.14 0.25 -0.04 1.99 2.36 2daaA1 GLU 56 HG2 0.02 -0.01 -0.11 -0.04 2.34 2.20 2daaA1 GLU 56 HG3 0.03 -0.04 0.07 -0.04 2.34 2.36 2daaA1 LYS 57 H 0.02 0.51 -0.19 -0.55 8.42 8.20 2daaA1 LYS 57 HA 0.03 0.02 0.42 -0.75 4.32 4.02 2daaA1 LYS 57 HB2 0.03 0.13 0.11 -0.04 1.87 2.11 2daaA1 LYS 57 HB3 0.02 -0.08 0.07 -0.04 1.79 1.76 2daaA1 LYS 57 HG2 0.00 -0.05 0.02 -0.04 1.46 1.39 2daaA1 LYS 57 HG3 0.01 0.17 0.02 -0.04 1.46 1.62 2daaA1 LYS 57 HD2 -0.01 -0.00 -0.10 -0.04 1.69 1.54 2daaA1 LYS 57 HD3 -0.03 -0.06 -0.06 -0.04 1.68 1.49 2daaA1 LYS 57 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.86 2daaA1 LYS 57 HE3 -0.01 -0.01 -0.08 -0.04 2.99 2.85 2daaA1 ILE 58 H 0.04 0.35 -0.50 -0.55 8.25 7.59 2daaA1 ILE 58 HA 0.13 0.18 0.93 -0.75 4.18 4.67 2daaA1 ILE 58 HB 0.10 -0.04 0.14 -0.04 1.89 2.05 2daaA1 ILE 58 HG12 0.04 0.16 -0.00 -0.04 1.49 1.65 2daaA1 ILE 58 HG13 -0.01 0.03 -0.15 -0.04 1.21 1.05 2daaA1 ILE 58 HG23 0.18 -0.01 -0.12 -0.04 0.93 0.94 2daaA1 ILE 58 HD13 0.05 -0.04 -0.14 -0.04 0.88 0.70 2daaA1 ARG 59 H 0.04 0.41 -0.22 -0.55 8.46 8.13 2daaA1 ARG 59 HA 0.02 0.06 0.31 -0.75 4.34 3.97 2daaA1 ARG 59 HB2 0.23 0.09 -0.17 -0.04 1.90 2.01 2daaA1 ARG 59 HB3 0.11 -0.06 0.19 -0.04 1.80 2.00 2daaA1 ARG 59 HG2 0.09 0.03 0.03 -0.04 1.67 1.77 2daaA1 ARG 59 HG3 0.14 0.02 -0.13 -0.04 1.67 1.65 2daaA1 ARG 59 HD2 0.19 -0.02 0.01 -0.04 3.22 3.35 2daaA1 ARG 59 HD3 0.10 -0.03 -0.01 -0.04 3.22 3.24 2daaA1 ILE 60 H -0.05 0.58 -0.09 -0.55 8.25 8.15 2daaA1 ILE 60 HA -0.14 0.16 0.72 -0.75 4.18 4.16 2daaA1 ILE 60 HB -0.07 -0.08 -0.02 -0.04 1.89 1.68 2daaA1 ILE 60 HG12 -0.17 0.06 -0.13 -0.04 1.49 1.21 2daaA1 ILE 60 HG13 -0.11 0.10 -0.24 -0.04 1.21 0.92 2daaA1 ILE 60 HG23 -0.08 -0.02 -0.31 -0.04 0.93 0.48 2daaA1 ILE 60 HD13 -0.04 -0.03 -0.24 -0.04 0.88 0.52 2daaA1 THR 61 H -0.08 0.25 0.07 -0.55 8.28 7.97 2daaA1 THR 61 HA -0.05 0.14 0.89 -0.75 4.39 4.62 2daaA1 THR 61 HB -0.04 0.03 0.10 -0.04 4.32 4.36 2daaA1 THR 61 HG23 -0.01 0.00 -0.18 -0.04 1.22 1.00 2daaA1 ILE 62 H -0.13 0.16 0.03 -0.55 8.25 7.77 2daaA1 ILE 62 HA -0.17 0.12 0.57 -0.75 4.18 3.95 2daaA1 ILE 62 HB -0.43 0.01 0.10 -0.04 1.89 1.54 2daaA1 ILE 62 HG12 -0.19 0.02 -0.12 -0.04 1.49 1.16 2daaA1 ILE 62 HG13 -0.27 0.03 -0.13 -0.04 1.21 0.80 2daaA1 ILE 62 HG23 -0.10 -0.05 -0.11 -0.04 0.93 0.63 2daaA1 ILE 62 HD13 -0.75 -0.01 -0.13 -0.04 0.88 -0.04 2daaA1 PRO 63 HA -0.06 0.10 0.40 -0.51 4.44 4.36 2daaA1 PRO 63 HB2 -0.15 -0.03 0.01 -0.04 2.28 2.07 2daaA1 PRO 63 HB3 -0.12 0.08 0.11 -0.04 2.02 2.04 2daaA1 PRO 63 HG2 -1.09 -0.06 0.02 -0.04 2.03 0.86 2daaA1 PRO 63 HG3 -0.31 0.07 0.08 -0.04 2.03 1.83 2daaA1 PRO 63 HD2 -0.30 -0.00 0.24 -0.04 3.68 3.58 2daaA1 PRO 63 HD3 -0.18 0.36 0.29 -0.04 3.65 4.08 2daaA1 TYR 64 H -0.29 0.05 -0.33 -0.55 8.29 7.17 2daaA1 TYR 64 HA 0.07 0.19 0.84 -0.75 4.56 4.91 2daaA1 TYR 64 HB2 0.21 0.02 -0.14 -0.04 3.06 3.11 2daaA1 TYR 64 HB3 0.08 -0.12 0.07 -0.04 2.98 2.96 2daaA1 TYR 64 HD2 -0.05 0.03 -0.21 -0.04 7.15 6.88 2daaA1 TYR 64 HE2 -0.13 0.10 -0.11 -0.04 6.85 6.67 2daaA1 THR 65 H 0.22 0.06 0.16 -0.55 8.28 8.17 2daaA1 THR 65 HA 0.15 0.26 0.57 -0.75 4.39 4.61 2daaA1 THR 65 HB 0.05 -0.04 0.16 -0.04 4.32 4.45 2daaA1 THR 65 HG23 0.08 0.06 0.04 -0.04 1.22 1.35 2daaA1 LYS 66 H -0.06 0.23 0.15 -0.55 8.42 8.19 2daaA1 LYS 66 HA 0.01 0.13 0.37 -0.75 4.32 4.08 2daaA1 LYS 66 HB2 -0.14 0.01 0.10 -0.04 1.87 1.79 2daaA1 LYS 66 HB3 -0.16 0.00 0.03 -0.04 1.79 1.62 2daaA1 LYS 66 HG2 -1.24 0.05 -0.03 -0.04 1.46 0.20 2daaA1 LYS 66 HG3 -0.72 0.02 0.06 -0.04 1.46 0.78 2daaA1 LYS 66 HD2 -0.25 0.01 0.01 -0.04 1.69 1.42 2daaA1 LYS 66 HD3 -0.29 -0.03 -0.05 -0.04 1.68 1.27 2daaA1 LYS 66 HE2 -0.61 0.04 -0.03 -0.04 2.99 2.35 2daaA1 LYS 66 HE3 -0.49 0.04 0.01 -0.04 2.99 2.50 2daaA1 ASP 67 H 0.04 0.08 -0.23 -0.55 8.40 7.75 2daaA1 ASP 67 HA 0.09 0.11 0.39 -0.75 4.63 4.46 2daaA1 ASP 67 HB2 0.03 -0.02 0.05 -0.04 2.71 2.73 2daaA1 ASP 67 HB3 0.01 0.07 -0.02 -0.04 2.70 2.73 2daaA1 LYS 68 H 0.10 0.11 -0.23 -0.55 8.42 7.85 2daaA1 LYS 68 HA -0.01 0.10 0.45 -0.75 4.32 4.11 2daaA1 LYS 68 HB2 0.01 0.00 0.09 -0.04 1.87 1.93 2daaA1 LYS 68 HB3 0.12 0.03 0.11 -0.04 1.79 2.00 2daaA1 LYS 68 HG2 -0.36 0.03 -0.08 -0.04 1.46 1.00 2daaA1 LYS 68 HG3 -0.21 -0.01 -0.13 -0.04 1.46 1.07 2daaA1 LYS 68 HD2 -0.17 0.03 0.01 -0.04 1.69 1.52 2daaA1 LYS 68 HD3 -0.08 -0.03 0.02 -0.04 1.68 1.55 2daaA1 LYS 68 HE2 -0.13 0.03 0.01 -0.04 2.99 2.85 2daaA1 LYS 68 HE3 -0.14 -0.02 0.00 -0.04 2.99 2.79 2daaA1 PHE 69 H 0.31 0.35 -0.25 -0.55 8.34 8.20 2daaA1 PHE 69 HA 0.08 0.10 0.34 -0.75 4.62 4.38 2daaA1 PHE 69 HB2 0.27 0.10 0.00 -0.04 3.15 3.47 2daaA1 PHE 69 HB3 0.15 0.04 -0.05 -0.04 3.06 3.16 2daaA1 PHE 69 HD2 0.08 -0.02 -0.13 -0.04 7.28 7.17 2daaA1 PHE 69 HE2 -0.19 0.00 -0.12 -0.04 7.38 7.03 2daaA1 PHE 69 HZ 0.21 0.02 -0.15 -0.04 7.32 7.36 2daaA1 HIS 70 H 0.28 0.37 -0.33 -0.55 8.41 8.18 2daaA1 HIS 70 HA 0.09 0.02 0.39 -0.75 4.63 4.37 2daaA1 HIS 70 HB2 0.05 0.04 0.08 -0.04 3.26 3.38 2daaA1 HIS 70 HB3 0.03 0.14 0.14 -0.04 3.20 3.47 2daaA1 HIS 70 HD2 -0.01 0.00 -0.03 -0.04 6.97 6.89 2daaA1 HIS 70 HE1 0.07 0.02 -0.03 -0.04 7.75 7.77 2daaA1 GLN 71 H 0.01 0.47 -0.09 -0.55 8.47 8.32 2daaA1 GLN 71 HA -0.16 0.04 0.45 -0.75 4.36 3.94 2daaA1 GLN 71 HB2 -0.10 -0.01 0.09 -0.04 2.15 2.10 2daaA1 GLN 71 HB3 -0.11 0.05 0.13 -0.04 2.02 2.04 2daaA1 GLN 71 HG2 -0.05 0.08 0.15 -0.04 2.40 2.55 2daaA1 GLN 71 HG3 -0.06 0.02 -0.25 -0.04 2.39 2.06 2daaA1 GLN 71 HE21 -0.05 -0.00 -0.03 -0.04 6.97 6.85 2daaA1 GLN 71 HE22 -0.05 -0.01 -0.06 -0.04 7.69 7.53 2daaA1 LEU 72 H 0.00 0.36 -0.49 -0.55 8.37 7.69 2daaA1 LEU 72 HA -0.05 0.04 0.37 -0.75 4.35 3.96 2daaA1 LEU 72 HB2 -0.14 0.21 0.15 -0.04 1.64 1.83 2daaA1 LEU 72 HB3 -0.16 0.01 -0.10 -0.04 1.64 1.34 2daaA1 LEU 72 HG -0.14 -0.05 -0.17 -0.04 1.64 1.24 2daaA1 LEU 72 HD13 -0.13 0.02 -0.06 -0.04 0.93 0.72 2daaA1 LEU 72 HD23 -0.37 0.01 -0.08 -0.04 0.89 0.40 2daaA1 LEU 73 H 0.08 0.46 -0.15 -0.55 8.37 8.21 2daaA1 LEU 73 HA -0.00 0.04 0.37 -0.75 4.35 4.01 2daaA1 LEU 73 HB2 0.13 0.09 0.09 -0.04 1.64 1.91 2daaA1 LEU 73 HB3 0.01 -0.05 -0.05 -0.04 1.64 1.51 2daaA1 LEU 73 HG 0.07 0.24 0.01 -0.04 1.64 1.92 2daaA1 LEU 73 HD13 -0.30 -0.03 -0.12 -0.04 0.93 0.45 2daaA1 LEU 73 HD23 -0.37 -0.01 -0.11 -0.04 0.89 0.35 2daaA1 HIS 74 H 0.17 0.43 -0.31 -0.55 8.41 8.16 2daaA1 HIS 74 HA 0.04 0.03 0.38 -0.75 4.63 4.32 2daaA1 HIS 74 HB2 -0.04 0.07 0.13 -0.04 3.26 3.38 2daaA1 HIS 74 HB3 -0.06 0.17 0.16 -0.04 3.20 3.43 2daaA1 HIS 74 HD2 0.06 -0.04 0.03 -0.04 6.97 6.97 2daaA1 HIS 74 HE1 -0.02 0.01 -0.02 -0.04 7.75 7.67 2daaA1 GLU 75 H 0.06 0.51 -0.19 -0.55 8.60 8.44 2daaA1 GLU 75 HA -0.03 0.00 0.36 -0.75 4.29 3.87 2daaA1 GLU 75 HB2 -0.01 0.18 0.21 -0.04 2.09 2.43 2daaA1 GLU 75 HB3 -0.03 0.03 -0.01 -0.04 1.99 1.93 2daaA1 GLU 75 HG2 -0.05 -0.02 0.01 -0.04 2.34 2.23 2daaA1 GLU 75 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.31 2daaA1 LEU 76 H -0.00 0.51 -0.30 -0.55 8.37 8.03 2daaA1 LEU 76 HA 0.00 -0.01 0.26 -0.75 4.35 3.85 2daaA1 LEU 76 HB2 0.02 0.08 0.03 -0.04 1.64 1.74 2daaA1 LEU 76 HB3 0.03 0.13 0.02 -0.04 1.64 1.78 2daaA1 LEU 76 HG 0.09 -0.02 -0.23 -0.04 1.64 1.44 2daaA1 LEU 76 HD13 0.12 0.01 -0.14 -0.04 0.93 0.88 2daaA1 LEU 76 HD23 0.10 -0.02 -0.24 -0.04 0.89 0.68 2daaA1 VAL 77 H -0.03 0.47 -0.37 -0.55 8.24 7.75 2daaA1 VAL 77 HA -0.00 -0.02 0.46 -0.75 4.13 3.81 2daaA1 VAL 77 HB -0.11 0.14 0.13 -0.04 2.12 2.24 2daaA1 VAL 77 HG13 -0.03 -0.01 -0.15 -0.04 0.97 0.74 2daaA1 VAL 77 HG23 0.02 0.05 -0.09 -0.04 0.95 0.90 2daaA1 GLU 78 H -0.14 0.54 -0.06 -0.55 8.60 8.40 2daaA1 GLU 78 HA -0.09 0.04 0.38 -0.75 4.29 3.87 2daaA1 GLU 78 HB2 -0.10 0.05 0.19 -0.04 2.09 2.20 2daaA1 GLU 78 HB3 -0.08 -0.04 0.00 -0.04 1.99 1.83 2daaA1 GLU 78 HG2 -0.19 -0.02 0.03 -0.04 2.34 2.12 2daaA1 GLU 78 HG3 -0.38 0.23 0.05 -0.04 2.34 2.21 2daaA1 LYS 79 H -0.09 0.66 -0.00 -0.55 8.42 8.43 2daaA1 LYS 79 HA -0.14 0.02 0.34 -0.75 4.32 3.79 2daaA1 LYS 79 HB2 -0.15 0.04 0.02 -0.04 1.87 1.74 2daaA1 LYS 79 HB3 -0.62 -0.05 -0.05 -0.04 1.79 1.03 2daaA1 LYS 79 HG2 -0.16 0.05 0.07 -0.04 1.46 1.38 2daaA1 LYS 79 HG3 -0.23 -0.06 -0.09 -0.04 1.46 1.04 2daaA1 LYS 79 HD2 -0.29 0.00 -0.00 -0.04 1.69 1.36 2daaA1 LYS 79 HD3 -0.21 -0.03 -0.02 -0.04 1.68 1.38 2daaA1 LYS 79 HE2 -0.49 0.01 -0.07 -0.04 2.99 2.40 2daaA1 LYS 79 HE3 -1.53 0.01 -0.08 -0.04 2.99 1.35 2daaA1 ASN 80 H 0.01 0.37 -0.35 -0.55 8.53 8.02 2daaA1 ASN 80 HA 0.15 0.07 0.58 -0.75 4.76 4.80 2daaA1 ASN 80 HB2 0.06 0.14 0.09 -0.04 2.88 3.13 2daaA1 ASN 80 HB3 0.07 -0.07 0.05 -0.04 2.79 2.80 2daaA1 ASN 80 HD21 0.17 0.21 0.10 -0.04 7.03 7.47 2daaA1 ASN 80 HD22 0.10 0.34 0.08 -0.04 7.74 8.21 2daaA1 GLU 81 H 0.00 0.37 -0.55 -0.55 8.60 7.88 2daaA1 GLU 81 HA -0.00 0.07 0.28 -0.75 4.29 3.89 2daaA1 GLU 81 HB2 0.03 0.12 -0.14 -0.04 2.09 2.06 2daaA1 GLU 81 HB3 0.01 -0.10 0.18 -0.04 1.99 2.04 2daaA1 GLU 81 HG2 0.00 -0.02 0.02 -0.04 2.34 2.30 2daaA1 GLU 81 HG3 0.02 0.13 -0.12 -0.04 2.34 2.33 2daaA1 LEU 82 H 0.00 0.39 -0.12 -0.55 8.37 8.09 2daaA1 LEU 82 HA 0.01 0.04 0.40 -0.75 4.35 4.04 2daaA1 LEU 82 HB2 0.01 0.03 -0.10 -0.04 1.64 1.54 2daaA1 LEU 82 HB3 0.00 0.01 -0.03 -0.04 1.64 1.58 2daaA1 LEU 82 HG -0.01 -0.03 -0.54 -0.04 1.64 1.02 2daaA1 LEU 82 HD13 -0.02 -0.01 -0.27 -0.04 0.93 0.58 2daaA1 LEU 82 HD23 0.00 -0.02 -0.27 -0.04 0.89 0.57 2daaA1 ASN 83 H 0.00 0.10 0.07 -0.55 8.53 8.15 2daaA1 ASN 83 HA 0.01 0.18 0.75 -0.75 4.76 4.95 2daaA1 ASN 83 HB2 0.01 0.13 0.04 -0.04 2.88 3.03 2daaA1 ASN 83 HB3 0.01 -0.09 0.23 -0.04 2.79 2.89 2daaA1 ASN 83 HD21 0.03 0.02 0.00 -0.04 7.03 7.04 2daaA1 ASN 83 HD22 0.02 -0.01 0.04 -0.04 7.74 7.75 2daaA1 THR 84 H 0.00 0.20 0.14 -0.55 8.28 8.07 2daaA1 THR 84 HA -0.03 0.38 0.98 -0.75 4.39 4.97 2daaA1 THR 84 HB 0.02 -0.04 0.17 -0.04 4.32 4.43 2daaA1 THR 84 HG23 0.01 0.08 0.07 -0.04 1.22 1.34 2daaA1 GLY 85 H -0.09 0.45 0.26 -0.55 8.43 8.51 2daaA1 GLY 85 HA2 -0.05 0.28 0.58 -0.51 4.01 4.30 2daaA1 GLY 85 HA3 -0.11 0.20 0.76 -0.51 4.01 4.35 2daaA1 HIS 86 H -0.32 0.53 0.37 -0.55 8.41 8.44 2daaA1 HIS 86 HA -0.01 0.12 0.91 -0.75 4.63 4.90 2daaA1 HIS 86 HB2 0.02 0.04 0.01 -0.04 3.26 3.29 2daaA1 HIS 86 HB3 -0.00 0.03 -0.20 -0.04 3.20 2.98 2daaA1 HIS 86 HD2 0.01 -0.01 -0.50 -0.04 6.97 6.42 2daaA1 HIS 86 HE1 0.03 0.02 -0.11 -0.04 7.75 7.65 2daaA1 ILE 87 H 0.18 0.60 0.37 -0.55 8.25 8.85 2daaA1 ILE 87 HA 0.11 0.30 1.04 -0.75 4.18 4.88 2daaA1 ILE 87 HB 0.28 -0.15 0.08 -0.04 1.89 2.06 2daaA1 ILE 87 HG12 0.08 0.06 -0.17 -0.04 1.49 1.41 2daaA1 ILE 87 HG13 0.09 -0.03 -0.16 -0.04 1.21 1.08 2daaA1 ILE 87 HG23 0.19 0.01 -0.15 -0.04 0.93 0.94 2daaA1 ILE 87 HD13 0.07 -0.01 -0.13 -0.04 0.88 0.77 2daaA1 TYR 88 H 0.03 0.70 0.38 -0.55 8.29 8.85 2daaA1 TYR 88 HA -0.03 0.24 1.08 -0.75 4.56 5.10 2daaA1 TYR 88 HB2 -0.14 -0.01 -0.01 -0.04 3.06 2.85 2daaA1 TYR 88 HB3 -0.70 -0.01 0.11 -0.04 2.98 2.33 2daaA1 TYR 88 HD2 -0.02 -0.05 -0.13 -0.04 7.15 6.91 2daaA1 TYR 88 HE2 -0.14 -0.03 -0.15 -0.04 6.85 6.49 2daaA1 PHE 89 H -0.76 0.56 0.32 -0.55 8.34 7.90 2daaA1 PHE 89 HA -0.05 0.34 0.85 -0.75 4.62 5.01 2daaA1 PHE 89 HB2 0.22 0.03 0.05 -0.04 3.15 3.42 2daaA1 PHE 89 HB3 0.13 -0.01 0.11 -0.04 3.06 3.25 2daaA1 PHE 89 HD2 0.05 -0.00 -0.38 -0.04 7.28 6.91 2daaA1 PHE 89 HE2 -0.11 -0.02 -0.18 -0.04 7.38 7.03 2daaA1 PHE 89 HZ -0.03 -0.03 -0.20 -0.04 7.32 7.02 2daaA1 GLN 90 H 0.17 0.68 0.42 -0.55 8.47 9.19 2daaA1 GLN 90 HA 0.02 0.19 1.01 -0.75 4.36 4.83 2daaA1 GLN 90 HB2 0.13 0.08 0.03 -0.04 2.15 2.34 2daaA1 GLN 90 HB3 0.01 -0.02 -0.11 -0.04 2.02 1.85 2daaA1 GLN 90 HG2 0.26 0.02 -0.01 -0.04 2.40 2.63 2daaA1 GLN 90 HG3 0.17 -0.03 -0.26 -0.04 2.39 2.22 2daaA1 GLN 90 HE21 0.12 -0.01 -0.16 -0.04 6.97 6.88 2daaA1 GLN 90 HE22 0.13 -0.04 -0.21 -0.04 7.69 7.54 2daaA1 VAL 91 H 0.09 0.72 0.37 -0.55 8.24 8.87 2daaA1 VAL 91 HA 0.11 0.31 1.05 -0.75 4.13 4.85 2daaA1 VAL 91 HB 0.02 -0.06 0.11 -0.04 2.12 2.15 2daaA1 VAL 91 HG13 0.00 0.02 -0.12 -0.04 0.97 0.83 2daaA1 VAL 91 HG23 0.15 -0.01 -0.21 -0.04 0.95 0.84 2daaA1 THR 92 H 0.07 0.46 0.34 -0.55 8.28 8.61 2daaA1 THR 92 HA 0.05 0.27 1.13 -0.75 4.39 5.09 2daaA1 THR 92 HB 0.07 -0.01 0.12 -0.04 4.32 4.46 2daaA1 THR 92 HG23 0.10 0.02 -0.14 -0.04 1.22 1.15 2daaA1 ARG 93 H 0.01 0.49 0.26 -0.55 8.46 8.66 2daaA1 ARG 93 HA -0.06 0.09 0.36 -0.75 4.34 3.97 2daaA1 ARG 93 HB2 -0.09 0.04 0.10 -0.04 1.90 1.91 2daaA1 ARG 93 HB3 -0.03 -0.03 0.05 -0.04 1.80 1.74 2daaA1 ARG 93 HG2 -0.12 0.01 -0.00 -0.04 1.67 1.52 2daaA1 ARG 93 HG3 -0.22 0.02 0.06 -0.04 1.67 1.49 2daaA1 ARG 93 HD2 -0.16 -0.00 -0.01 -0.04 3.22 3.00 2daaA1 ARG 93 HD3 -0.59 0.03 0.02 -0.04 3.22 2.64 2daaA1 GLY 94 H 0.04 -0.11 -0.21 -0.55 8.43 7.61 2daaA1 GLY 94 HA2 0.04 -0.00 0.25 -0.51 4.01 3.79 2daaA1 GLY 94 HA3 0.02 0.40 0.78 -0.51 4.01 4.69 2daaA1 THR 95 H 0.04 0.29 0.16 -0.55 8.28 8.23 2daaA1 THR 95 HA 0.07 0.18 0.90 -0.75 4.39 4.79 2daaA1 THR 95 HB 0.05 0.05 0.12 -0.04 4.32 4.50 2daaA1 THR 95 HG23 0.05 -0.01 -0.26 -0.04 1.22 0.96 2daaA1 SER 96 H 0.07 0.58 0.19 -0.55 8.46 8.75 2daaA1 SER 96 HA 0.05 0.06 0.49 -0.75 4.49 4.33 2daaA1 SER 96 HB2 0.05 0.05 -0.32 -0.04 3.95 3.68 2daaA1 SER 96 HB3 0.07 0.05 -0.11 -0.04 3.93 3.90 2daaA1 PRO 97 HA 0.05 -0.06 0.50 -0.51 4.44 4.42 2daaA1 PRO 97 HB2 0.05 0.09 0.00 -0.04 2.28 2.38 2daaA1 PRO 97 HB3 0.04 -0.01 0.12 -0.04 2.02 2.13 2daaA1 PRO 97 HG2 0.05 0.06 0.08 -0.04 2.03 2.17 2daaA1 PRO 97 HG3 0.04 0.03 0.08 -0.04 2.03 2.13 2daaA1 PRO 97 HD2 0.04 0.09 0.23 -0.04 3.68 4.00 2daaA1 PRO 97 HD3 0.04 0.09 0.13 -0.04 3.65 3.87 2daaA1 ARG 98 H 0.06 0.01 0.20 -0.55 8.46 8.17 2daaA1 ARG 98 HA 0.19 0.08 0.43 -0.75 4.34 4.28 2daaA1 ARG 98 HB2 0.01 -0.02 0.15 -0.04 1.90 2.00 2daaA1 ARG 98 HB3 0.05 -0.04 0.11 -0.04 1.80 1.87 2daaA1 ARG 98 HG2 0.14 -0.01 -0.34 -0.04 1.67 1.43 2daaA1 ARG 98 HG3 -0.05 0.02 -0.04 -0.04 1.67 1.56 2daaA1 ARG 98 HD2 -0.12 -0.00 -0.01 -0.04 3.22 3.05 2daaA1 ARG 98 HD3 -0.02 -0.03 -0.04 -0.04 3.22 3.09 2daaA1 ALA 99 H 0.28 0.40 0.19 -0.55 8.40 8.72 2daaA1 ALA 99 HA 0.16 -0.01 0.57 -0.75 4.34 4.31 2daaA1 ALA 99 HB3 0.08 0.04 -0.09 -0.04 1.41 1.39 2daaA1 HIS 100 H 0.25 0.08 0.13 -0.55 8.41 8.33 2daaA1 HIS 100 HA -0.60 0.09 0.51 -0.75 4.63 3.87 2daaA1 HIS 100 HB2 -0.05 -0.06 0.12 -0.04 3.26 3.24 2daaA1 HIS 100 HB3 -0.12 0.03 -0.02 -0.04 3.20 3.05 2daaA1 HIS 100 HD2 0.09 -0.03 0.04 -0.04 6.97 7.03 2daaA1 HIS 100 HE1 0.12 0.01 0.01 -0.04 7.75 7.84 2daaA1 GLN 101 H 0.03 -0.04 -0.08 -0.55 8.47 7.84 2daaA1 GLN 101 HA -0.07 0.07 0.52 -0.75 4.36 4.13 2daaA1 GLN 101 HB2 -0.08 0.01 0.10 -0.04 2.15 2.13 2daaA1 GLN 101 HB3 -0.04 -0.07 0.08 -0.04 2.02 1.95 2daaA1 GLN 101 HG2 0.03 0.18 -0.32 -0.04 2.40 2.25 2daaA1 GLN 101 HG3 -0.00 -0.00 -0.06 -0.04 2.39 2.29 2daaA1 GLN 101 HE21 0.03 -0.03 -0.01 -0.04 6.97 6.92 2daaA1 GLN 101 HE22 0.02 0.05 -0.05 -0.04 7.69 7.67 2daaA1 PHE 102 H -0.07 0.02 0.13 -0.55 8.34 7.87 2daaA1 PHE 102 HA -0.04 0.08 0.34 -0.75 4.62 4.24 2daaA1 PHE 102 HB2 -0.01 -0.09 0.10 -0.04 3.15 3.11 2daaA1 PHE 102 HB3 -0.01 0.12 0.03 -0.04 3.06 3.17 2daaA1 PHE 102 HD2 -0.03 -0.01 0.01 -0.04 7.28 7.21 2daaA1 PHE 102 HE2 -0.01 -0.03 0.01 -0.04 7.38 7.31 2daaA1 PHE 102 HZ 0.01 0.01 -0.05 -0.04 7.32 7.26 2daaA1 PRO 103 HA 0.07 0.07 0.41 -0.51 4.44 4.47 2daaA1 PRO 103 HB2 0.03 0.11 -0.03 -0.04 2.28 2.35 2daaA1 PRO 103 HB3 0.05 -0.05 0.11 -0.04 2.02 2.08 2daaA1 PRO 103 HG2 0.03 0.01 -0.12 -0.04 2.03 1.91 2daaA1 PRO 103 HG3 0.06 0.10 -0.04 -0.04 2.03 2.11 2daaA1 PRO 103 HD2 -0.00 0.12 0.08 -0.04 3.68 3.84 2daaA1 PRO 103 HD3 0.06 0.13 0.14 -0.04 3.65 3.95 2daaA1 GLU 104 H 0.04 0.07 0.17 -0.55 8.60 8.33 2daaA1 GLU 104 HA 0.04 0.14 0.56 -0.75 4.29 4.29 2daaA1 GLU 104 HB2 0.03 0.03 0.17 -0.04 2.09 2.28 2daaA1 GLU 104 HB3 0.02 -0.12 0.04 -0.04 1.99 1.89 2daaA1 GLU 104 HG2 0.02 -0.01 0.04 -0.04 2.34 2.35 2daaA1 GLU 104 HG3 0.03 0.05 0.09 -0.04 2.34 2.47 2daaA1 ASN 105 H 0.03 0.15 0.15 -0.55 8.53 8.31 2daaA1 ASN 105 HA 0.01 0.18 0.28 -0.75 4.76 4.48 2daaA1 ASN 105 HB2 0.02 -0.05 0.06 -0.04 2.88 2.87 2daaA1 ASN 105 HB3 0.01 0.04 0.15 -0.04 2.79 2.95 2daaA1 ASN 105 HD21 0.06 0.02 0.03 -0.04 7.03 7.09 2daaA1 ASN 105 HD22 0.02 0.06 0.05 -0.04 7.74 7.83 2daaA1 THR 106 H 0.02 -0.03 -0.91 -0.55 8.28 6.80 2daaA1 THR 106 HA 0.00 0.10 0.56 -0.75 4.39 4.30 2daaA1 THR 106 HB 0.01 0.00 -0.00 -0.04 4.32 4.29 2daaA1 THR 106 HG23 0.01 -0.01 0.03 -0.04 1.22 1.21 2daaA1 VAL 107 H 0.01 0.45 0.01 -0.55 8.24 8.16 2daaA1 VAL 107 HA 0.00 0.02 0.69 -0.75 4.13 4.08 2daaA1 VAL 107 HB 0.01 0.01 0.10 -0.04 2.12 2.20 2daaA1 VAL 107 HG13 0.02 -0.01 0.08 -0.04 0.97 1.02 2daaA1 VAL 107 HG23 0.00 0.05 -0.08 -0.04 0.95 0.87 2daaA1 LYS 108 H -0.01 0.05 0.24 -0.55 8.42 8.15 2daaA1 LYS 108 HA -0.04 0.21 0.72 -0.75 4.32 4.47 2daaA1 LYS 108 HB2 -0.03 -0.09 0.17 -0.04 1.87 1.87 2daaA1 LYS 108 HB3 -0.05 0.05 0.10 -0.04 1.79 1.85 2daaA1 LYS 108 HG2 -0.03 -0.06 0.06 -0.04 1.46 1.39 2daaA1 LYS 108 HG3 -0.03 0.08 -0.01 -0.04 1.46 1.46 2daaA1 LYS 108 HD2 -0.01 0.08 0.20 -0.04 1.69 1.92 2daaA1 LYS 108 HD3 -0.02 -0.09 0.12 -0.04 1.68 1.65 2daaA1 LYS 108 HE2 -0.01 -0.08 0.05 -0.04 2.99 2.91 2daaA1 LYS 108 HE3 -0.01 0.04 0.04 -0.04 2.99 3.02 2daaA1 PRO 109 HA -0.01 0.07 0.17 -0.51 4.44 4.16 2daaA1 PRO 109 HB2 -0.06 -0.12 -0.02 -0.04 2.28 2.04 2daaA1 PRO 109 HB3 -0.03 0.15 0.07 -0.04 2.02 2.17 2daaA1 PRO 109 HG2 -0.09 0.18 0.08 -0.04 2.03 2.16 2daaA1 PRO 109 HG3 -0.06 0.10 0.09 -0.04 2.03 2.11 2daaA1 PRO 109 HD2 -0.09 -0.00 0.25 -0.04 3.68 3.80 2daaA1 PRO 109 HD3 -0.06 0.23 0.33 -0.04 3.65 4.11 2daaA1 VAL 110 H 0.05 0.20 0.18 -0.55 8.24 8.12 2daaA1 VAL 110 HA 0.08 0.17 0.86 -0.75 4.13 4.49 2daaA1 VAL 110 HB 0.11 -0.13 0.14 -0.04 2.12 2.21 2daaA1 VAL 110 HG13 0.27 0.01 -0.11 -0.04 0.97 1.10 2daaA1 VAL 110 HG23 0.10 0.01 -0.02 -0.04 0.95 1.00 2daaA1 ILE 111 H 0.14 0.17 0.20 -0.55 8.25 8.21 2daaA1 ILE 111 HA 0.18 0.40 1.16 -0.75 4.18 5.16 2daaA1 ILE 111 HB 0.11 -0.09 0.19 -0.04 1.89 2.06 2daaA1 ILE 111 HG12 0.14 0.05 -0.07 -0.04 1.49 1.57 2daaA1 ILE 111 HG13 0.03 -0.04 -0.34 -0.04 1.21 0.82 2daaA1 ILE 111 HG23 0.14 0.02 -0.14 -0.04 0.93 0.90 2daaA1 ILE 111 HD13 0.01 -0.00 -0.08 -0.04 0.88 0.77 2daaA1 ILE 112 H 0.23 0.57 0.33 -0.55 8.25 8.83 2daaA1 ILE 112 HA 0.28 0.39 1.00 -0.75 4.18 5.10 2daaA1 ILE 112 HB 0.24 -0.06 0.06 -0.04 1.89 2.09 2daaA1 ILE 112 HG12 0.23 -0.10 -0.42 -0.04 1.49 1.15 2daaA1 ILE 112 HG13 0.11 -0.04 -0.13 -0.04 1.21 1.12 2daaA1 ILE 112 HG23 0.28 0.01 -0.18 -0.04 0.93 0.99 2daaA1 ILE 112 HD13 0.04 0.04 0.02 -0.04 0.88 0.94 2daaA1 GLY 113 H 0.27 0.59 0.35 -0.55 8.43 9.10 2daaA1 GLY 113 HA2 0.31 0.36 1.01 -0.51 4.01 5.18 2daaA1 GLY 113 HA3 0.24 -0.06 0.42 -0.51 4.01 4.10 2daaA1 TYR 114 H 0.09 0.62 0.45 -0.55 8.29 8.90 2daaA1 TYR 114 HA 0.13 0.13 0.64 -0.75 4.56 4.71 2daaA1 TYR 114 HB2 0.08 0.04 0.23 -0.04 3.06 3.37 2daaA1 TYR 114 HB3 0.11 0.05 -0.00 -0.04 2.98 3.10 2daaA1 TYR 114 HD2 0.14 0.08 -0.20 -0.04 7.15 7.12 2daaA1 TYR 114 HE2 0.07 -0.01 -0.13 -0.04 6.85 6.74 2daaA1 THR 115 H 0.25 0.24 0.24 -0.55 8.28 8.47 2daaA1 THR 115 HA 0.02 0.31 1.25 -0.75 4.39 5.21 2daaA1 THR 115 HB 0.02 -0.02 0.02 -0.04 4.32 4.29 2daaA1 THR 115 HG23 0.07 -0.01 -0.23 -0.04 1.22 1.02 2daaA1 LYS 116 H -0.15 0.45 0.30 -0.55 8.42 8.46 2daaA1 LYS 116 HA -0.01 0.13 0.67 -0.75 4.32 4.35 2daaA1 LYS 116 HB2 -0.02 0.02 -0.18 -0.04 1.87 1.66 2daaA1 LYS 116 HB3 -0.47 -0.06 -0.00 -0.04 1.79 1.21 2daaA1 LYS 116 HG2 -0.04 0.14 0.02 -0.04 1.46 1.54 2daaA1 LYS 116 HG3 0.03 0.01 0.09 -0.04 1.46 1.55 2daaA1 LYS 116 HD2 0.08 -0.05 -0.06 -0.04 1.69 1.63 2daaA1 LYS 116 HD3 0.00 -0.02 -0.11 -0.04 1.68 1.50 2daaA1 LYS 116 HE2 0.02 0.10 0.03 -0.04 2.99 3.10 2daaA1 LYS 116 HE3 0.04 -0.03 0.01 -0.04 2.99 2.97 2daaA1 GLU 117 H -0.03 0.18 0.15 -0.55 8.60 8.35 2daaA1 GLU 117 HA -0.05 0.08 0.65 -0.75 4.29 4.22 2daaA1 GLU 117 HB2 -0.01 -0.01 0.21 -0.04 2.09 2.24 2daaA1 GLU 117 HB3 -0.01 0.03 0.07 -0.04 1.99 2.04 2daaA1 GLU 117 HG2 -0.01 -0.03 -0.00 -0.04 2.34 2.26 2daaA1 GLU 117 HG3 0.00 0.05 0.06 -0.04 2.34 2.41 2daaA1 ASN 118 H -0.04 0.56 0.47 -0.55 8.53 8.97 2daaA1 ASN 118 HA 0.01 0.10 0.65 -0.75 4.76 4.77 2daaA1 ASN 118 HB2 -0.05 -0.01 -0.40 -0.04 2.88 2.38 2daaA1 ASN 118 HB3 0.04 -0.07 0.05 -0.04 2.79 2.77 2daaA1 ASN 118 HD21 0.07 -0.05 0.01 -0.04 7.03 7.02 2daaA1 ASN 118 HD22 0.04 0.09 0.15 -0.04 7.74 7.97 2daaA1 PRO 119 HA 0.04 0.04 0.53 -0.51 4.44 4.53 2daaA1 PRO 119 HB2 0.04 0.09 0.09 -0.04 2.28 2.46 2daaA1 PRO 119 HB3 0.03 -0.01 0.14 -0.04 2.02 2.14 2daaA1 PRO 119 HG2 0.04 0.04 -0.03 -0.04 2.03 2.03 2daaA1 PRO 119 HG3 0.03 0.02 0.06 -0.04 2.03 2.10 2daaA1 PRO 119 HD2 0.03 0.10 0.20 -0.04 3.68 3.98 2daaA1 PRO 119 HD3 0.02 0.11 0.11 -0.04 3.65 3.86 2daaA1 ARG 120 H 0.07 0.05 0.18 -0.55 8.46 8.20 2daaA1 ARG 120 HA 0.10 0.19 0.48 -0.75 4.34 4.36 2daaA1 ARG 120 HB2 0.08 -0.07 0.09 -0.04 1.90 1.96 2daaA1 ARG 120 HB3 0.11 0.06 -0.00 -0.04 1.80 1.92 2daaA1 ARG 120 HG2 0.28 0.07 0.04 -0.04 1.67 2.02 2daaA1 ARG 120 HG3 0.16 -0.06 0.11 -0.04 1.67 1.84 2daaA1 ARG 120 HD2 0.25 0.02 0.02 -0.04 3.22 3.46 2daaA1 ARG 120 HD3 0.10 -0.03 0.02 -0.04 3.22 3.27 2daaA1 PRO 121 HA 0.03 0.06 0.51 -0.51 4.44 4.53 2daaA1 PRO 121 HB2 -0.01 -0.11 0.15 -0.04 2.28 2.27 2daaA1 PRO 121 HB3 0.06 0.08 0.09 -0.04 2.02 2.21 2daaA1 PRO 121 HG2 0.03 -0.01 0.07 -0.04 2.03 2.08 2daaA1 PRO 121 HG3 0.07 0.10 0.12 -0.04 2.03 2.28 2daaA1 PRO 121 HD2 0.09 0.05 0.14 -0.04 3.68 3.93 2daaA1 PRO 121 HD3 0.09 0.29 0.21 -0.04 3.65 4.21 2daaA1 LEU 122 H 0.02 0.46 0.14 -0.55 8.37 8.44 2daaA1 LEU 122 HA 0.00 0.09 0.24 -0.75 4.35 3.93 2daaA1 LEU 122 HB2 0.01 -0.05 0.14 -0.04 1.64 1.70 2daaA1 LEU 122 HB3 0.00 0.03 -0.03 -0.04 1.64 1.60 2daaA1 LEU 122 HG 0.02 0.17 0.06 -0.04 1.64 1.85 2daaA1 LEU 122 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 2daaA1 LEU 122 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 2daaA1 GLU 123 H -0.01 0.12 -0.01 -0.55 8.60 8.16 2daaA1 GLU 123 HA -0.02 0.10 0.45 -0.75 4.29 4.07 2daaA1 GLU 123 HB2 -0.01 0.01 0.12 -0.04 2.09 2.16 2daaA1 GLU 123 HB3 -0.03 -0.02 0.06 -0.04 1.99 1.96 2daaA1 GLU 123 HG2 -0.03 0.02 -0.06 -0.04 2.34 2.23 2daaA1 GLU 123 HG3 -0.02 0.01 0.04 -0.04 2.34 2.34 2daaA1 ASN 124 H -0.06 0.07 -0.27 -0.55 8.53 7.72 2daaA1 ASN 124 HA -0.12 0.13 0.34 -0.75 4.76 4.36 2daaA1 ASN 124 HB2 -0.12 0.10 0.06 -0.04 2.88 2.88 2daaA1 ASN 124 HB3 -0.24 -0.00 -0.08 -0.04 2.79 2.43 2daaA1 ASN 124 HD21 -0.30 0.01 -0.04 -0.04 7.03 6.66 2daaA1 ASN 124 HD22 -0.33 0.03 -0.03 -0.04 7.74 7.37 2daaA1 LEU 125 H -0.05 0.49 -0.09 -0.55 8.37 8.18 2daaA1 LEU 125 HA -0.06 0.09 0.52 -0.75 4.35 4.14 2daaA1 LEU 125 HB2 -0.02 0.04 0.07 -0.04 1.64 1.68 2daaA1 LEU 125 HB3 -0.04 -0.03 0.05 -0.04 1.64 1.58 2daaA1 LEU 125 HG -0.01 0.28 0.04 -0.04 1.64 1.91 2daaA1 LEU 125 HD13 0.02 -0.04 -0.14 -0.04 0.93 0.72 2daaA1 LEU 125 HD23 -0.05 -0.00 -0.04 -0.04 0.89 0.75 2daaA1 GLU 126 H -0.04 0.27 -0.32 -0.55 8.60 7.96 2daaA1 GLU 126 HA -0.03 0.12 0.77 -0.75 4.29 4.39 2daaA1 GLU 126 HB2 -0.02 -0.00 0.07 -0.04 2.09 2.09 2daaA1 GLU 126 HB3 -0.02 0.02 0.15 -0.04 1.99 2.09 2daaA1 GLU 126 HG2 -0.02 0.01 -0.10 -0.04 2.34 2.19 2daaA1 GLU 126 HG3 -0.02 -0.02 0.06 -0.04 2.34 2.31 2daaA1 LYS 127 H -0.04 0.59 0.17 -0.55 8.42 8.59 2daaA1 LYS 127 HA -0.02 0.14 0.96 -0.75 4.32 4.64 2daaA1 LYS 127 HB2 -0.03 0.09 0.15 -0.04 1.87 2.03 2daaA1 LYS 127 HB3 -0.02 -0.02 0.14 -0.04 1.79 1.84 2daaA1 LYS 127 HG2 -0.02 0.02 -0.05 -0.04 1.46 1.37 2daaA1 LYS 127 HG3 -0.02 -0.05 -0.00 -0.04 1.46 1.35 2daaA1 LYS 127 HD2 -0.02 0.01 0.03 -0.04 1.69 1.68 2daaA1 LYS 127 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.60 2daaA1 LYS 127 HE2 -0.02 0.04 0.02 -0.04 2.99 2.99 2daaA1 LYS 127 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 2daaA1 GLY 128 H -0.05 0.41 0.03 -0.55 8.43 8.27 2daaA1 GLY 128 HA2 -0.04 0.12 0.47 -0.51 4.01 4.05 2daaA1 GLY 128 HA3 -0.02 0.01 0.54 -0.51 4.01 4.03 2daaA1 VAL 129 H -0.02 0.62 0.41 -0.55 8.24 8.70 2daaA1 VAL 129 HA -0.04 0.26 0.96 -0.75 4.13 4.56 2daaA1 VAL 129 HB -0.00 -0.07 0.15 -0.04 2.12 2.16 2daaA1 VAL 129 HG13 -0.42 0.01 -0.19 -0.04 0.97 0.33 2daaA1 VAL 129 HG23 0.05 0.01 -0.21 -0.04 0.95 0.76 2daaA1 LYS 130 H 0.02 0.19 0.22 -0.55 8.42 8.31 2daaA1 LYS 130 HA 0.01 0.17 0.90 -0.75 4.32 4.64 2daaA1 LYS 130 HB2 0.01 0.04 0.11 -0.04 1.87 1.99 2daaA1 LYS 130 HB3 -0.00 -0.01 -0.00 -0.04 1.79 1.74 2daaA1 LYS 130 HG2 -0.00 0.01 -0.13 -0.04 1.46 1.30 2daaA1 LYS 130 HG3 -0.00 -0.01 -0.04 -0.04 1.46 1.37 2daaA1 LYS 130 HD2 -0.00 -0.06 -0.07 -0.04 1.69 1.52 2daaA1 LYS 130 HD3 -0.00 0.03 -0.06 -0.04 1.68 1.61 2daaA1 LYS 130 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.96 2daaA1 LYS 130 HE3 0.00 0.05 -0.07 -0.04 2.99 2.93 2daaA1 ALA 131 H -0.03 0.73 0.41 -0.55 8.40 8.96 2daaA1 ALA 131 HA 0.03 0.18 0.99 -0.75 4.34 4.78 2daaA1 ALA 131 HB3 -0.02 -0.01 -0.02 -0.04 1.41 1.31 2daaA1 THR 132 H -0.04 0.45 0.36 -0.55 8.28 8.50 2daaA1 THR 132 HA -0.13 0.05 0.80 -0.75 4.39 4.35 2daaA1 THR 132 HB -0.00 0.05 -0.13 -0.04 4.32 4.19 2daaA1 THR 132 HG23 0.03 0.02 -0.11 -0.04 1.22 1.12 2daaA1 PHE 133 H 0.03 0.15 0.12 -0.55 8.34 8.09 2daaA1 PHE 133 HA 0.12 0.29 0.74 -0.75 4.62 5.01 2daaA1 PHE 133 HB2 0.05 0.00 0.11 -0.04 3.15 3.27 2daaA1 PHE 133 HB3 0.17 -0.01 -0.09 -0.04 3.06 3.08 2daaA1 PHE 133 HD2 0.04 0.10 -0.06 -0.04 7.28 7.32 2daaA1 PHE 133 HE2 -0.01 0.04 -0.11 -0.04 7.38 7.27 2daaA1 PHE 133 HZ -0.01 0.07 -0.05 -0.04 7.32 7.29 2daaA1 VAL 134 H 0.24 0.67 0.27 -0.55 8.24 8.87 2daaA1 VAL 134 HA 0.09 0.14 0.80 -0.75 4.13 4.40 2daaA1 VAL 134 HB 0.03 -0.08 -0.08 -0.04 2.12 1.95 2daaA1 VAL 134 HG13 -0.01 0.04 -0.05 -0.04 0.97 0.91 2daaA1 VAL 134 HG23 0.06 0.02 -0.28 -0.04 0.95 0.70 2daaA1 GLU 135 H -0.08 0.15 0.12 -0.55 8.60 8.25 2daaA1 GLU 135 HA -0.84 0.09 0.65 -0.75 4.29 3.44 2daaA1 GLU 135 HB2 -0.07 -0.00 0.14 -0.04 2.09 2.11 2daaA1 GLU 135 HB3 -0.08 0.00 0.10 -0.04 1.99 1.98 2daaA1 GLU 135 HG2 -0.08 0.08 -0.24 -0.04 2.34 2.06 2daaA1 GLU 135 HG3 -0.12 -0.03 0.13 -0.04 2.34 2.27 2daaA1 ASP 136 H -0.27 0.66 0.31 -0.55 8.40 8.56 2daaA1 ASP 136 HA -0.07 0.03 0.58 -0.75 4.63 4.42 2daaA1 ASP 136 HB2 -0.09 -0.12 -0.13 -0.04 2.71 2.33 2daaA1 ASP 136 HB3 -0.07 0.01 -0.01 -0.04 2.70 2.59 2daaA1 ILE 137 H -0.02 0.16 0.17 -0.55 8.25 8.01 2daaA1 ILE 137 HA -0.00 0.23 0.85 -0.75 4.18 4.51 2daaA1 ILE 137 HB 0.01 0.01 0.16 -0.04 1.89 2.02 2daaA1 ILE 137 HG12 -0.01 0.04 0.06 -0.04 1.49 1.54 2daaA1 ILE 137 HG13 0.01 -0.05 -0.21 -0.04 1.21 0.92 2daaA1 ILE 137 HG23 -0.02 0.03 -0.17 -0.04 0.93 0.73 2daaA1 ILE 137 HD13 -0.01 0.00 -0.01 -0.04 0.88 0.83 2daaA1 ARG 138 H 0.03 0.00 -0.09 -0.55 8.46 7.85 2daaA1 ARG 138 HA 0.09 0.04 0.51 -0.75 4.34 4.23 2daaA1 ARG 138 HB2 0.10 0.09 0.04 -0.04 1.90 2.10 2daaA1 ARG 138 HB3 0.24 -0.01 0.14 -0.04 1.80 2.13 2daaA1 ARG 138 HG2 0.05 -0.12 0.01 -0.04 1.67 1.57 2daaA1 ARG 138 HG3 0.03 -0.11 0.01 -0.04 1.67 1.56 2daaA1 ARG 138 HD2 0.10 0.08 0.01 -0.04 3.22 3.37 2daaA1 ARG 138 HD3 0.04 -0.03 -0.07 -0.04 3.22 3.12 2daaA1 TRP 139 H 0.46 0.04 0.14 -0.55 7.97 8.06 2daaA1 TRP 139 HA -0.00 0.16 0.45 -0.75 4.62 4.47 2daaA1 TRP 139 HB2 0.01 -0.02 0.17 -0.04 3.23 3.35 2daaA1 TRP 139 HB3 0.01 0.04 0.14 -0.04 3.23 3.38 2daaA1 TRP 139 HD1 0.00 -0.08 -0.01 -0.04 7.22 7.09 2daaA1 TRP 139 HE1 0.01 0.14 -0.11 -0.04 10.20 10.20 2daaA1 TRP 139 HE3 0.02 -0.00 0.03 -0.04 7.59 7.60 2daaA1 TRP 139 HZ2 0.02 0.05 0.04 -0.04 7.44 7.51 2daaA1 TRP 139 HZ3 0.03 0.04 0.02 -0.04 7.13 7.18 2daaA1 TRP 139 HH2 0.03 0.05 0.02 -0.04 7.19 7.25 2daaA1 LEU 140 H -0.03 0.14 0.12 -0.55 8.37 8.05 2daaA1 LEU 140 HA -0.18 0.26 0.79 -0.75 4.35 4.47 2daaA1 LEU 140 HB2 -0.13 0.00 0.12 -0.04 1.64 1.60 2daaA1 LEU 140 HB3 -0.13 -0.00 0.20 -0.04 1.64 1.67 2daaA1 LEU 140 HG -0.00 -0.03 -0.07 -0.04 1.64 1.50 2daaA1 LEU 140 HD13 -0.02 0.00 0.02 -0.04 0.93 0.89 2daaA1 LEU 140 HD23 -0.04 0.02 -0.06 -0.04 0.89 0.77 2daaA1 ARG 141 H -1.57 0.09 -0.41 -0.55 8.46 6.02 2daaA1 ARG 141 HA -0.50 0.20 0.88 -0.75 4.34 4.17 2daaA1 ARG 141 HB2 -2.73 -0.03 0.10 -0.04 1.90 -0.80 2daaA1 ARG 141 HB3 -0.77 -0.00 0.22 -0.04 1.80 1.21 2daaA1 ARG 141 HG2 -0.58 -0.05 -0.27 -0.04 1.67 0.72 2daaA1 ARG 141 HG3 -0.52 0.04 0.00 -0.04 1.67 1.15 2daaA1 ARG 141 HD2 -0.31 -0.06 0.15 -0.04 3.22 2.96 2daaA1 ARG 141 HD3 -0.25 0.06 0.08 -0.04 3.22 3.06 2daaA1 CYS 142 H -0.30 0.48 -0.11 -0.55 8.50 8.03 2daaA1 CYS 142 HA 0.08 0.07 0.33 -0.75 4.58 4.31 2daaA1 CYS 142 HB2 -0.09 0.10 -0.32 -0.04 2.97 2.62 2daaA1 CYS 142 HB3 -0.01 -0.10 -0.21 -0.04 2.97 2.61 2daaA1 ASP 143 H -0.15 0.01 -0.61 -0.55 8.40 7.10 2daaA1 ASP 143 HA -0.05 0.22 0.52 -0.75 4.63 4.57 2daaA1 ASP 143 HB2 -0.05 -0.06 0.02 -0.04 2.71 2.58 2daaA1 ASP 143 HB3 -0.07 0.13 -0.06 -0.04 2.70 2.66 2daaA1 ILE 144 H -0.02 0.45 -0.26 -0.55 8.25 7.87 2daaA1 ILE 144 HA 0.02 0.08 0.72 -0.75 4.18 4.25 2daaA1 ILE 144 HB 0.26 0.07 0.14 -0.04 1.89 2.33 2daaA1 ILE 144 HG12 0.02 0.03 -0.04 -0.04 1.49 1.45 2daaA1 ILE 144 HG13 -0.06 -0.10 -0.06 -0.04 1.21 0.94 2daaA1 ILE 144 HG23 0.15 -0.01 -0.14 -0.04 0.93 0.90 2daaA1 ILE 144 HD13 0.03 0.01 -0.02 -0.04 0.88 0.86 2daaA1 LYS 145 H -0.01 0.15 0.10 -0.55 8.42 8.11 2daaA1 LYS 145 HA 0.01 0.16 0.67 -0.75 4.32 4.40 2daaA1 LYS 145 HB2 -0.13 -0.01 0.10 -0.04 1.87 1.79 2daaA1 LYS 145 HB3 -0.21 0.00 0.32 -0.04 1.79 1.86 2daaA1 LYS 145 HG2 -0.98 -0.03 0.02 -0.04 1.46 0.44 2daaA1 LYS 145 HG3 -0.28 -0.00 0.02 -0.04 1.46 1.16 2daaA1 LYS 145 HD2 -0.22 -0.07 0.05 -0.04 1.69 1.40 2daaA1 LYS 145 HD3 -0.42 0.24 0.20 -0.04 1.68 1.66 2daaA1 LYS 145 HE2 -0.28 -0.13 0.07 -0.04 2.99 2.60 2daaA1 LYS 145 HE3 -1.06 0.01 -0.12 -0.04 2.99 1.78 2daaA1 SER 146 H 0.19 0.35 -0.04 -0.55 8.46 8.42 2daaA1 SER 146 HA 0.15 0.22 1.04 -0.75 4.49 5.14 2daaA1 SER 146 HB2 0.07 0.10 0.29 -0.04 3.95 4.36 2daaA1 SER 146 HB3 0.21 -0.01 0.01 -0.04 3.93 4.10 2daaA1 LEU 147 H 0.09 0.53 0.24 -0.55 8.37 8.68 2daaA1 LEU 147 HA 0.06 0.10 0.44 -0.75 4.35 4.19 2daaA1 LEU 147 HB2 0.03 0.11 0.01 -0.04 1.64 1.75 2daaA1 LEU 147 HB3 0.02 -0.03 0.10 -0.04 1.64 1.68 2daaA1 LEU 147 HG 0.13 0.04 -0.42 -0.04 1.64 1.35 2daaA1 LEU 147 HD13 0.08 -0.01 -0.24 -0.04 0.93 0.73 2daaA1 LEU 147 HD23 0.07 0.01 -0.21 -0.04 0.89 0.71 2daaA1 ASN 148 H -0.07 0.11 -0.34 -0.55 8.53 7.68 2daaA1 ASN 148 HA -0.14 0.08 0.65 -0.75 4.76 4.59 2daaA1 ASN 148 HB2 -0.49 0.01 0.19 -0.04 2.88 2.54 2daaA1 ASN 148 HB3 -0.49 -0.10 0.17 -0.04 2.79 2.33 2daaA1 ASN 148 HD21 -0.11 0.35 0.12 -0.04 7.03 7.35 2daaA1 ASN 148 HD22 -0.12 -0.09 0.03 -0.04 7.74 7.51 2daaA1 LEU 149 H -0.06 0.42 0.09 -0.55 8.37 8.26 2daaA1 LEU 149 HA -0.01 0.21 0.96 -0.75 4.35 4.75 2daaA1 LEU 149 HB2 -0.04 0.07 0.02 -0.04 1.64 1.65 2daaA1 LEU 149 HB3 -0.01 -0.09 0.16 -0.04 1.64 1.66 2daaA1 LEU 149 HG 0.05 0.03 -0.41 -0.04 1.64 1.26 2daaA1 LEU 149 HD13 -0.11 0.01 -0.06 -0.04 0.93 0.73 2daaA1 LEU 149 HD23 0.15 0.01 -0.03 -0.04 0.89 0.98 2daaA1 LEU 150 H -0.07 0.20 -0.05 -0.55 8.37 7.90 2daaA1 LEU 150 HA -0.05 0.09 0.36 -0.75 4.35 4.01 2daaA1 LEU 150 HB2 -0.06 0.06 0.11 -0.04 1.64 1.71 2daaA1 LEU 150 HB3 -0.06 0.01 0.06 -0.04 1.64 1.61 2daaA1 LEU 150 HG -0.04 -0.01 -0.09 -0.04 1.64 1.47 2daaA1 LEU 150 HD13 -0.04 -0.00 0.04 -0.04 0.93 0.89 2daaA1 LEU 150 HD23 -0.05 0.02 -0.01 -0.04 0.89 0.82 2daaA1 GLY 151 H -0.03 0.14 -0.20 -0.55 8.43 7.78 2daaA1 GLY 151 HA2 -0.01 0.11 0.37 -0.51 4.01 3.97 2daaA1 GLY 151 HA3 0.00 0.05 0.24 -0.51 4.01 3.79 2daaA1 ALA 152 H -0.00 0.16 -0.24 -0.55 8.40 7.76 2daaA1 ALA 152 HA -0.00 -0.01 0.50 -0.75 4.34 4.08 2daaA1 ALA 152 HB3 0.01 0.08 0.16 -0.04 1.41 1.63 2daaA1 VAL 153 H -0.03 0.45 -0.09 -0.55 8.24 8.02 2daaA1 VAL 153 HA -0.06 0.06 0.47 -0.75 4.13 3.84 2daaA1 VAL 153 HB -0.06 0.00 0.06 -0.04 2.12 2.08 2daaA1 VAL 153 HG13 -0.05 0.01 0.01 -0.04 0.97 0.90 2daaA1 VAL 153 HG23 -0.05 0.01 -0.14 -0.04 0.95 0.74 2daaA1 LEU 154 H -0.03 0.47 -0.18 -0.55 8.37 8.08 2daaA1 LEU 154 HA -0.03 0.06 0.44 -0.75 4.35 4.07 2daaA1 LEU 154 HB2 -0.02 0.10 0.13 -0.04 1.64 1.81 2daaA1 LEU 154 HB3 -0.01 -0.03 0.03 -0.04 1.64 1.58 2daaA1 LEU 154 HG -0.03 0.14 0.08 -0.04 1.64 1.79 2daaA1 LEU 154 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.83 2daaA1 LEU 154 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.80 2daaA1 ALA 155 H -0.02 0.39 -0.19 -0.55 8.40 8.04 2daaA1 ALA 155 HA -0.00 0.05 0.47 -0.75 4.34 4.11 2daaA1 ALA 155 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 2daaA1 LYS 156 H -0.04 0.66 -0.01 -0.55 8.42 8.48 2daaA1 LYS 156 HA -0.03 -0.07 0.35 -0.75 4.32 3.82 2daaA1 LYS 156 HB2 -0.08 -0.01 0.11 -0.04 1.87 1.85 2daaA1 LYS 156 HB3 -0.11 0.10 0.12 -0.04 1.79 1.86 2daaA1 LYS 156 HG2 -0.24 0.01 -0.06 -0.04 1.46 1.14 2daaA1 LYS 156 HG3 -0.39 0.00 -0.15 -0.04 1.46 0.88 2daaA1 LYS 156 HD2 -0.13 0.11 0.01 -0.04 1.69 1.65 2daaA1 LYS 156 HD3 -0.07 -0.11 0.05 -0.04 1.68 1.50 2daaA1 LYS 156 HE2 -0.07 0.00 -0.07 -0.04 2.99 2.81 2daaA1 LYS 156 HE3 -0.10 0.04 -0.05 -0.04 2.99 2.83 2daaA1 GLN 157 H -0.06 0.47 -0.34 -0.55 8.47 7.99 2daaA1 GLN 157 HA -0.08 0.03 0.40 -0.75 4.36 3.96 2daaA1 GLN 157 HB2 -0.06 0.06 0.10 -0.04 2.15 2.22 2daaA1 GLN 157 HB3 -0.03 0.09 0.10 -0.04 2.02 2.14 2daaA1 GLN 157 HG2 -0.02 -0.02 -0.03 -0.04 2.40 2.29 2daaA1 GLN 157 HG3 -0.00 -0.01 -0.21 -0.04 2.39 2.13 2daaA1 GLN 157 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 2daaA1 GLN 157 HE22 0.01 0.00 -0.03 -0.04 7.69 7.63 2daaA1 GLU 158 H -0.00 0.41 -0.26 -0.55 8.60 8.20 2daaA1 GLU 158 HA 0.02 0.02 0.40 -0.75 4.29 3.97 2daaA1 GLU 158 HB2 0.01 0.12 0.17 -0.04 2.09 2.35 2daaA1 GLU 158 HB3 0.02 0.08 0.14 -0.04 1.99 2.19 2daaA1 GLU 158 HG2 0.03 -0.02 -0.13 -0.04 2.34 2.19 2daaA1 GLU 158 HG3 0.02 -0.02 0.04 -0.04 2.34 2.35 2daaA1 ALA 159 H 0.04 0.49 -0.26 -0.55 8.40 8.12 2daaA1 ALA 159 HA 0.05 -0.04 0.21 -0.75 4.34 3.81 2daaA1 ALA 159 HB3 0.07 0.02 -0.26 -0.04 1.41 1.20 2daaA1 HIS 160 H 0.21 0.50 -0.17 -0.55 8.41 8.40 2daaA1 HIS 160 HA 0.01 0.22 0.38 -0.75 4.63 4.49 2daaA1 HIS 160 HB2 -0.01 0.04 0.14 -0.04 3.26 3.40 2daaA1 HIS 160 HB3 0.00 -0.05 -0.02 -0.04 3.20 3.09 2daaA1 HIS 160 HD2 -0.05 -0.03 -0.07 -0.04 6.97 6.77 2daaA1 HIS 160 HE1 -0.00 -0.05 -0.02 -0.04 7.75 7.63 2daaA1 GLU 161 H 0.09 0.53 -0.21 -0.55 8.60 8.46 2daaA1 GLU 161 HA 0.04 0.03 0.43 -0.75 4.29 4.05 2daaA1 GLU 161 HB2 0.03 0.10 0.09 -0.04 2.09 2.28 2daaA1 GLU 161 HB3 0.03 -0.07 0.06 -0.04 1.99 1.97 2daaA1 GLU 161 HG2 0.03 -0.06 0.02 -0.04 2.34 2.29 2daaA1 GLU 161 HG3 0.04 0.35 0.09 -0.04 2.34 2.78 2daaA1 LYS 162 H 0.04 0.35 -0.38 -0.55 8.42 7.88 2daaA1 LYS 162 HA 0.02 0.10 0.64 -0.75 4.32 4.32 2daaA1 LYS 162 HB2 0.03 0.09 0.06 -0.04 1.87 2.01 2daaA1 LYS 162 HB3 0.02 -0.09 0.09 -0.04 1.79 1.76 2daaA1 LYS 162 HG2 0.02 -0.03 -0.01 -0.04 1.46 1.41 2daaA1 LYS 162 HG3 0.03 0.17 -0.01 -0.04 1.46 1.61 2daaA1 LYS 162 HD2 0.03 -0.03 -0.09 -0.04 1.69 1.56 2daaA1 LYS 162 HD3 0.03 -0.07 -0.01 -0.04 1.68 1.59 2daaA1 LYS 162 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 2daaA1 LYS 162 HE3 0.03 0.03 -0.05 -0.04 2.99 2.96 2daaA1 GLY 163 H 0.01 0.40 -0.42 -0.55 8.43 7.87 2daaA1 GLY 163 HA2 -0.02 0.05 0.26 -0.51 4.01 3.79 2daaA1 GLY 163 HA3 -0.00 0.06 0.56 -0.51 4.01 4.12 2daaA1 CYS 164 H 0.00 0.42 -0.13 -0.55 8.50 8.25 2daaA1 CYS 164 HA 0.02 0.08 0.58 -0.75 4.58 4.50 2daaA1 CYS 164 HB2 0.03 -0.00 -0.13 -0.04 2.97 2.83 2daaA1 CYS 164 HB3 0.03 -0.05 -0.17 -0.04 2.97 2.74 2daaA1 TYR 165 H 0.14 0.54 0.29 -0.55 8.29 8.71 2daaA1 TYR 165 HA -0.10 0.16 0.66 -0.75 4.56 4.53 2daaA1 TYR 165 HB2 -0.03 0.02 0.08 -0.04 3.06 3.09 2daaA1 TYR 165 HB3 0.00 0.02 0.13 -0.04 2.98 3.09 2daaA1 TYR 165 HD2 0.02 0.01 -0.12 -0.04 7.15 7.01 2daaA1 TYR 165 HE2 0.06 -0.02 -0.10 -0.04 6.85 6.74 2daaA1 GLU 166 H 0.12 0.26 0.18 -0.55 8.60 8.61 2daaA1 GLU 166 HA -0.06 0.19 0.78 -0.75 4.29 4.45 2daaA1 GLU 166 HB2 0.02 0.08 -0.20 -0.04 2.09 1.94 2daaA1 GLU 166 HB3 0.13 -0.00 -0.08 -0.04 1.99 2.00 2daaA1 GLU 166 HG2 0.08 0.00 -0.14 -0.04 2.34 2.24 2daaA1 GLU 166 HG3 0.04 0.07 -0.31 -0.04 2.34 2.11 2daaA1 ALA 167 H 0.01 0.11 0.12 -0.55 8.40 8.09 2daaA1 ALA 167 HA 0.03 0.28 0.89 -0.75 4.34 4.79 2daaA1 ALA 167 HB3 0.02 0.01 -0.05 -0.04 1.41 1.36 2daaA1 ILE 168 H 0.05 0.78 0.25 -0.55 8.25 8.78 2daaA1 ILE 168 HA 0.08 0.08 0.79 -0.75 4.18 4.37 2daaA1 ILE 168 HB 0.05 -0.03 -0.03 -0.04 1.89 1.85 2daaA1 ILE 168 HG12 0.06 -0.00 -0.21 -0.04 1.49 1.30 2daaA1 ILE 168 HG13 -0.00 -0.06 -0.24 -0.04 1.21 0.87 2daaA1 ILE 168 HG23 0.22 0.01 -0.20 -0.04 0.93 0.92 2daaA1 ILE 168 HD13 -0.01 0.01 -0.17 -0.04 0.88 0.67 2daaA1 LEU 169 H 0.06 0.58 0.35 -0.55 8.37 8.81 2daaA1 LEU 169 HA 0.01 0.42 0.85 -0.75 4.35 4.87 2daaA1 LEU 169 HB2 -0.02 -0.02 0.14 -0.04 1.64 1.70 2daaA1 LEU 169 HB3 -0.05 -0.07 0.01 -0.04 1.64 1.49 2daaA1 LEU 169 HG 0.01 -0.00 -0.07 -0.04 1.64 1.54 2daaA1 LEU 169 HD13 -0.01 -0.01 -0.15 -0.04 0.93 0.72 2daaA1 LEU 169 HD23 -0.01 -0.01 -0.21 -0.04 0.89 0.62 2daaA1 HIS 170 H -0.33 0.37 0.31 -0.55 8.41 8.23 2daaA1 HIS 170 HA -0.05 0.27 0.84 -0.75 4.63 4.94 2daaA1 HIS 170 HB2 -0.10 -0.09 -0.45 -0.04 3.26 2.59 2daaA1 HIS 170 HB3 -0.08 0.06 -0.38 -0.04 3.20 2.76 2daaA1 HIS 170 HD2 0.07 0.10 -0.14 -0.04 6.97 6.94 2daaA1 HIS 170 HE1 -0.05 0.04 -0.05 -0.04 7.75 7.64 2daaA1 ARG 171 H 0.02 0.69 0.17 -0.55 8.46 8.78 2daaA1 ARG 171 HA -0.03 0.15 1.05 -0.75 4.34 4.75 2daaA1 ARG 171 HB2 -0.04 -0.02 0.08 -0.04 1.90 1.88 2daaA1 ARG 171 HB3 -0.01 0.04 0.19 -0.04 1.80 1.98 2daaA1 ARG 171 HG2 -0.01 -0.02 -0.04 -0.04 1.67 1.56 2daaA1 ARG 171 HG3 -0.02 0.17 0.12 -0.04 1.67 1.90 2daaA1 ARG 171 HD2 -0.02 -0.03 -0.00 -0.04 3.22 3.13 2daaA1 ARG 171 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.16 2daaA1 ASN 172 H 0.04 0.19 0.09 -0.55 8.53 8.31 2daaA1 ASN 172 HA 0.04 0.04 0.34 -0.75 4.76 4.42 2daaA1 ASN 172 HB2 0.01 0.03 0.09 -0.04 2.88 2.97 2daaA1 ASN 172 HB3 0.01 -0.01 -0.29 -0.04 2.79 2.47 2daaA1 ASN 172 HD21 0.00 -0.03 0.09 -0.04 7.03 7.05 2daaA1 ASN 172 HD22 0.01 0.40 0.19 -0.04 7.74 8.30 2daaA1 ASN 173 H 0.14 0.07 -0.19 -0.55 8.53 8.01 2daaA1 ASN 173 HA -0.11 -0.02 0.18 -0.75 4.76 4.05 2daaA1 ASN 173 HB2 -0.01 0.01 -0.24 -0.04 2.88 2.59 2daaA1 ASN 173 HB3 -0.00 0.15 0.05 -0.04 2.79 2.94 2daaA1 ASN 173 HD21 0.30 -0.06 0.08 -0.04 7.03 7.31 2daaA1 ASN 173 HD22 0.09 0.10 0.06 -0.04 7.74 7.94 2daaA1 THR 174 H 0.03 0.36 -0.76 -0.55 8.28 7.36 2daaA1 THR 174 HA -0.03 0.08 0.80 -0.75 4.39 4.49 2daaA1 THR 174 HB 0.02 0.09 0.09 -0.04 4.32 4.47 2daaA1 THR 174 HG23 -0.01 0.03 -0.18 -0.04 1.22 1.02 2daaA1 VAL 175 H -0.10 0.48 0.28 -0.55 8.24 8.35 2daaA1 VAL 175 HA 0.02 0.06 0.54 -0.75 4.13 4.00 2daaA1 VAL 175 HB -0.47 0.06 0.08 -0.04 2.12 1.75 2daaA1 VAL 175 HG13 -0.03 0.02 -0.25 -0.04 0.97 0.67 2daaA1 VAL 175 HG23 0.13 -0.04 -0.24 -0.04 0.95 0.76 2daaA1 THR 176 H -0.05 0.54 0.34 -0.55 8.28 8.56 2daaA1 THR 176 HA -0.35 0.16 0.94 -0.75 4.39 4.38 2daaA1 THR 176 HB -0.26 0.13 0.05 -0.04 4.32 4.20 2daaA1 THR 176 HG23 -0.17 0.01 -0.03 -0.04 1.22 0.99 2daaA1 GLU 177 H -0.07 0.24 0.30 -0.55 8.60 8.51 2daaA1 GLU 177 HA -0.05 -0.01 0.63 -0.75 4.29 4.11 2daaA1 GLU 177 HB2 -0.03 0.16 0.45 -0.04 2.09 2.63 2daaA1 GLU 177 HB3 -0.10 0.08 0.03 -0.04 1.99 1.95 2daaA1 GLU 177 HG2 -0.08 -0.06 -0.00 -0.04 2.34 2.15 2daaA1 GLU 177 HG3 -0.02 0.17 -0.08 -0.04 2.34 2.37 2daaA1 GLY 178 H 0.02 0.63 0.26 -0.55 8.43 8.79 2daaA1 GLY 178 HA2 0.04 0.21 1.07 -0.51 4.01 4.82 2daaA1 GLY 178 HA3 0.04 -0.05 0.36 -0.51 4.01 3.85 2daaA1 SER 179 H 0.01 0.36 0.28 -0.55 8.46 8.58 2daaA1 SER 179 HA 0.01 0.06 0.41 -0.75 4.49 4.21 2daaA1 SER 179 HB2 -0.01 0.11 0.19 -0.04 3.95 4.20 2daaA1 SER 179 HB3 -0.00 -0.03 0.14 -0.04 3.93 4.00 2daaA1 SER 180 H 0.02 -0.02 -0.31 -0.55 8.46 7.60 2daaA1 SER 180 HA 0.05 0.19 0.41 -0.75 4.49 4.38 2daaA1 SER 180 HB2 0.05 -0.02 0.18 -0.04 3.95 4.11 2daaA1 SER 180 HB3 0.01 0.10 -0.08 -0.04 3.93 3.92 2daaA1 SER 181 H 0.04 0.42 0.04 -0.55 8.46 8.42 2daaA1 SER 181 HA 0.09 0.15 0.71 -0.75 4.49 4.69 2daaA1 SER 181 HB2 0.14 0.07 0.09 -0.04 3.95 4.21 2daaA1 SER 181 HB3 0.10 0.06 -0.30 -0.04 3.93 3.75 2daaA1 ASN 182 H 0.15 0.48 0.42 -0.55 8.53 9.02 2daaA1 ASN 182 HA 0.01 0.15 1.01 -0.75 4.76 5.18 2daaA1 ASN 182 HB2 0.21 -0.09 0.16 -0.04 2.88 3.11 2daaA1 ASN 182 HB3 -0.05 0.14 0.11 -0.04 2.79 2.95 2daaA1 ASN 182 HD21 -0.03 0.32 0.18 -0.04 7.03 7.46 2daaA1 ASN 182 HD22 -0.06 0.04 0.21 -0.04 7.74 7.89 2daaA1 VAL 183 H -0.08 0.28 0.25 -0.55 8.24 8.14 2daaA1 VAL 183 HA 0.12 0.24 1.12 -0.75 4.13 4.85 2daaA1 VAL 183 HB -0.00 0.05 -0.02 -0.04 2.12 2.12 2daaA1 VAL 183 HG13 0.17 0.01 -0.16 -0.04 0.97 0.95 2daaA1 VAL 183 HG23 0.06 -0.05 -0.27 -0.04 0.95 0.65 2daaA1 PHE 184 H 0.03 0.66 0.38 -0.55 8.34 8.86 2daaA1 PHE 184 HA 0.01 0.32 1.06 -0.75 4.62 5.25 2daaA1 PHE 184 HB2 -1.56 0.00 -0.00 -0.04 3.15 1.55 2daaA1 PHE 184 HB3 -0.58 0.02 -0.07 -0.04 3.06 2.39 2daaA1 PHE 184 HD2 -0.06 0.03 -0.27 -0.04 7.28 6.93 2daaA1 PHE 184 HE2 0.09 -0.07 -0.19 -0.04 7.38 7.17 2daaA1 PHE 184 HZ 0.10 -0.01 -0.07 -0.04 7.32 7.29 2daaA1 GLY 185 H 0.09 0.70 0.40 -0.55 8.43 9.08 2daaA1 GLY 185 HA2 -0.08 0.25 1.04 -0.51 4.01 4.72 2daaA1 GLY 185 HA3 -0.33 -0.00 0.35 -0.51 4.01 3.52 2daaA1 ILE 186 H -0.01 0.62 0.36 -0.55 8.25 8.68 2daaA1 ILE 186 HA 0.01 0.46 1.10 -0.75 4.18 5.00 2daaA1 ILE 186 HB 0.10 -0.14 0.07 -0.04 1.89 1.89 2daaA1 ILE 186 HG12 0.05 0.12 -0.22 -0.04 1.49 1.40 2daaA1 ILE 186 HG13 0.09 -0.05 -0.66 -0.04 1.21 0.54 2daaA1 ILE 186 HG23 -0.08 -0.01 -0.21 -0.04 0.93 0.58 2daaA1 ILE 186 HD13 0.36 -0.02 -0.28 -0.04 0.88 0.90 2daaA1 LYS 187 H 0.03 0.63 0.21 -0.55 8.42 8.74 2daaA1 LYS 187 HA 0.03 0.00 0.85 -0.75 4.32 4.45 2daaA1 LYS 187 HB2 0.07 -0.00 -0.10 -0.04 1.87 1.79 2daaA1 LYS 187 HB3 0.13 0.05 0.04 -0.04 1.79 1.96 2daaA1 LYS 187 HG2 -0.01 -0.05 0.22 -0.04 1.46 1.58 2daaA1 LYS 187 HG3 -0.04 0.06 -0.01 -0.04 1.46 1.44 2daaA1 LYS 187 HD2 0.02 0.01 -0.01 -0.04 1.69 1.66 2daaA1 LYS 187 HD3 0.03 -0.15 0.12 -0.04 1.68 1.64 2daaA1 LYS 187 HE2 0.02 -0.05 0.05 -0.04 2.99 2.96 2daaA1 LYS 187 HE3 0.02 0.01 0.09 -0.04 2.99 3.06 2daaA1 ASP 188 H 0.03 0.15 0.16 -0.55 8.40 8.19 2daaA1 ASP 188 HA 0.03 0.04 0.36 -0.75 4.63 4.31 2daaA1 ASP 188 HB2 0.01 0.17 -0.01 -0.04 2.71 2.84 2daaA1 ASP 188 HB3 0.01 0.04 0.21 -0.04 2.70 2.91 2daaA1 GLY 189 H -0.12 -0.02 -0.14 -0.55 8.43 7.61 2daaA1 GLY 189 HA2 -1.14 -0.06 0.24 -0.51 4.01 2.53 2daaA1 GLY 189 HA3 -0.37 0.12 0.41 -0.51 4.01 3.66 2daaA1 ILE 190 H -0.26 0.13 -0.49 -0.55 8.25 7.08 2daaA1 ILE 190 HA -0.38 0.31 0.93 -0.75 4.18 4.28 2daaA1 ILE 190 HB -0.31 0.05 0.07 -0.04 1.89 1.66 2daaA1 ILE 190 HG12 -0.20 0.03 -0.09 -0.04 1.49 1.19 2daaA1 ILE 190 HG13 -0.17 0.16 -0.25 -0.04 1.21 0.90 2daaA1 ILE 190 HG23 -0.56 -0.00 -0.17 -0.04 0.93 0.17 2daaA1 ILE 190 HD13 -0.06 -0.03 -0.03 -0.04 0.88 0.72 2daaA1 LEU 191 H -0.31 0.74 0.28 -0.55 8.37 8.54 2daaA1 LEU 191 HA -0.10 0.14 0.89 -0.75 4.35 4.52 2daaA1 LEU 191 HB2 -0.07 0.00 -0.05 -0.04 1.64 1.48 2daaA1 LEU 191 HB3 -0.05 -0.01 0.12 -0.04 1.64 1.66 2daaA1 LEU 191 HG 0.29 0.01 -0.27 -0.04 1.64 1.62 2daaA1 LEU 191 HD13 0.15 0.01 -0.14 -0.04 0.93 0.92 2daaA1 LEU 191 HD23 0.14 -0.01 -0.16 -0.04 0.89 0.81 2daaA1 TYR 192 H 0.08 0.76 0.43 -0.55 8.29 9.01 2daaA1 TYR 192 HA 0.05 0.36 1.12 -0.75 4.56 5.33 2daaA1 TYR 192 HB2 -0.19 -0.07 0.09 -0.04 3.06 2.85 2daaA1 TYR 192 HB3 0.12 0.08 -0.03 -0.04 2.98 3.11 2daaA1 TYR 192 HD2 -0.06 0.03 -0.06 -0.04 7.15 7.01 2daaA1 TYR 192 HE2 -0.05 -0.01 -0.05 -0.04 6.85 6.70 2daaA1 THR 193 H 0.18 0.45 0.32 -0.55 8.28 8.69 2daaA1 THR 193 HA 0.10 0.10 0.69 -0.75 4.39 4.53 2daaA1 THR 193 HB -0.39 -0.04 -0.35 -0.04 4.32 3.50 2daaA1 THR 193 HG23 -0.12 0.02 -0.26 -0.04 1.22 0.82 2daaA1 HIS 194 H -0.09 0.17 0.15 -0.55 8.41 8.09 2daaA1 HIS 194 HA -0.12 0.03 0.26 -0.75 4.63 4.04 2daaA1 HIS 194 HB2 -0.27 0.08 0.22 -0.04 3.26 3.25 2daaA1 HIS 194 HB3 -0.16 -0.01 0.14 -0.04 3.20 3.13 2daaA1 HIS 194 HD2 -0.17 0.22 0.10 -0.04 6.97 7.07 2daaA1 HIS 194 HE1 -0.07 -0.17 -0.04 -0.04 7.75 7.43 2daaA1 PRO 195 HA -0.01 0.05 0.43 -0.51 4.44 4.41 2daaA1 PRO 195 HB2 -0.03 -0.03 -0.06 -0.04 2.28 2.12 2daaA1 PRO 195 HB3 -0.06 0.20 0.14 -0.04 2.02 2.26 2daaA1 PRO 195 HG2 -0.22 -0.09 0.02 -0.04 2.03 1.70 2daaA1 PRO 195 HG3 -0.19 0.06 0.07 -0.04 2.03 1.93 2daaA1 PRO 195 HD2 -0.83 0.01 0.14 -0.04 3.68 2.96 2daaA1 PRO 195 HD3 -0.20 0.25 -0.14 -0.04 3.65 3.51 2daaA1 ALA 196 H 0.01 0.13 0.08 -0.55 8.40 8.07 2daaA1 ALA 196 HA 0.02 0.13 0.50 -0.75 4.34 4.23 2daaA1 ALA 196 HB3 -0.00 0.00 0.12 -0.04 1.41 1.49 2daaA1 ASN 197 H 0.05 0.30 0.08 -0.55 8.53 8.41 2daaA1 ASN 197 HA -0.02 0.26 0.85 -0.75 4.76 5.10 2daaA1 ASN 197 HB2 -0.01 -0.11 0.19 -0.04 2.88 2.91 2daaA1 ASN 197 HB3 0.00 0.08 -0.09 -0.04 2.79 2.74 2daaA1 ASN 197 HD21 0.12 0.04 -0.02 -0.04 7.03 7.13 2daaA1 ASN 197 HD22 0.01 0.03 -0.03 -0.04 7.74 7.71 2daaA1 ASN 198 H -0.04 0.19 0.14 -0.55 8.53 8.26 2daaA1 ASN 198 HA -0.11 0.07 0.40 -0.75 4.76 4.36 2daaA1 ASN 198 HB2 -0.18 0.17 0.24 -0.04 2.88 3.08 2daaA1 ASN 198 HB3 -0.10 0.00 0.17 -0.04 2.79 2.82 2daaA1 ASN 198 HD21 -0.08 -0.06 0.01 -0.04 7.03 6.86 2daaA1 ASN 198 HD22 -0.15 0.49 0.15 -0.04 7.74 8.19 2daaA1 MET 199 H -0.04 -0.01 -0.58 -0.55 8.47 7.29 2daaA1 MET 199 HA -0.11 0.13 0.54 -0.75 4.52 4.33 2daaA1 MET 199 HB2 -0.11 0.05 -0.06 -0.04 2.15 1.99 2daaA1 MET 199 HB3 -0.17 0.00 0.03 -0.04 2.03 1.85 2daaA1 MET 199 HG2 -0.01 -0.12 -0.06 -0.04 2.63 2.40 2daaA1 MET 199 HG3 0.07 0.04 -0.02 -0.04 2.56 2.62 2daaA1 MET 199 HE3 0.01 -0.00 -0.00 -0.04 2.10 2.06 2daaA1 ILE 200 H -0.10 0.37 -0.23 -0.55 8.25 7.74 2daaA1 ILE 200 HA -0.11 0.15 0.60 -0.75 4.18 4.07 2daaA1 ILE 200 HB -0.11 -0.05 0.03 -0.04 1.89 1.72 2daaA1 ILE 200 HG12 -0.06 -0.05 -0.08 -0.04 1.49 1.26 2daaA1 ILE 200 HG13 -0.05 -0.03 -0.56 -0.04 1.21 0.52 2daaA1 ILE 200 HG23 -0.41 -0.01 -0.28 -0.04 0.93 0.18 2daaA1 ILE 200 HD13 -0.04 -0.01 -0.26 -0.04 0.88 0.53 2daaA1 LEU 201 H -0.04 0.10 0.07 -0.55 8.37 7.95 2daaA1 LEU 201 HA -0.03 0.22 0.64 -0.75 4.35 4.43 2daaA1 LEU 201 HB2 -0.00 0.05 0.05 -0.04 1.64 1.69 2daaA1 LEU 201 HB3 -0.01 -0.16 -0.02 -0.04 1.64 1.42 2daaA1 LEU 201 HG -0.01 0.11 -0.13 -0.04 1.64 1.57 2daaA1 LEU 201 HD13 -0.04 -0.04 -0.10 -0.04 0.93 0.71 2daaA1 LEU 201 HD23 -0.04 0.03 -0.11 -0.04 0.89 0.73 2daaA1 LYS 202 H -0.03 0.27 0.06 -0.55 8.42 8.17 2daaA1 LYS 202 HA -0.01 0.08 0.55 -0.75 4.32 4.19 2daaA1 LYS 202 HB2 -0.02 0.06 0.10 -0.04 1.87 1.98 2daaA1 LYS 202 HB3 -0.02 -0.01 0.21 -0.04 1.79 1.93 2daaA1 LYS 202 HG2 -0.00 -0.00 -0.07 -0.04 1.46 1.35 2daaA1 LYS 202 HG3 0.00 -0.00 0.01 -0.04 1.46 1.43 2daaA1 LYS 202 HD2 -0.01 0.05 0.03 -0.04 1.69 1.72 2daaA1 LYS 202 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.63 2daaA1 LYS 202 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 2daaA1 LYS 202 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 2daaA1 GLY 203 H 0.02 0.31 0.07 -0.55 8.43 8.28 2daaA1 GLY 203 HA2 -0.00 0.08 0.31 -0.51 4.01 3.89 2daaA1 GLY 203 HA3 0.06 -0.05 0.26 -0.51 4.01 3.77 2daaA1 ILE 204 H -0.03 0.15 0.18 -0.55 8.25 7.99 2daaA1 ILE 204 HA -0.07 0.19 0.46 -0.75 4.18 4.01 2daaA1 ILE 204 HB -0.16 -0.05 0.15 -0.04 1.89 1.79 2daaA1 ILE 204 HG12 -0.38 -0.02 0.10 -0.04 1.49 1.15 2daaA1 ILE 204 HG13 -1.16 0.03 -0.02 -0.04 1.21 0.02 2daaA1 ILE 204 HG23 -0.19 0.02 -0.04 -0.04 0.93 0.68 2daaA1 ILE 204 HD13 -0.20 0.03 -0.08 -0.04 0.88 0.59 2daaA1 THR 205 H 0.12 0.04 -0.05 -0.55 8.28 7.84 2daaA1 THR 205 HA 0.27 0.15 0.27 -0.75 4.39 4.32 2daaA1 THR 205 HB 0.17 -0.04 -0.17 -0.04 4.32 4.24 2daaA1 THR 205 HG23 0.14 0.07 -0.11 -0.04 1.22 1.27 2daaA1 ARG 206 H 0.17 -0.05 -0.53 -0.55 8.46 7.49 2daaA1 ARG 206 HA 0.45 0.08 0.23 -0.75 4.34 4.35 2daaA1 ARG 206 HB2 0.23 -0.08 0.02 -0.04 1.90 2.03 2daaA1 ARG 206 HB3 0.14 0.24 0.00 -0.04 1.80 2.14 2daaA1 ARG 206 HG2 0.21 0.04 -0.36 -0.04 1.67 1.52 2daaA1 ARG 206 HG3 0.19 0.02 -0.09 -0.04 1.67 1.75 2daaA1 ARG 206 HD2 0.01 -0.06 0.06 -0.04 3.22 3.20 2daaA1 ARG 206 HD3 0.04 -0.00 -0.03 -0.04 3.22 3.19 2daaA1 ASP 207 H 0.11 0.43 -0.25 -0.55 8.40 8.14 2daaA1 ASP 207 HA 0.11 0.05 0.33 -0.75 4.63 4.37 2daaA1 ASP 207 HB2 0.03 0.08 0.11 -0.04 2.71 2.89 2daaA1 ASP 207 HB3 0.04 -0.02 -0.02 -0.04 2.70 2.66 2daaA1 VAL 208 H 0.12 0.47 -0.25 -0.55 8.24 8.04 2daaA1 VAL 208 HA 0.10 0.04 0.47 -0.75 4.13 3.98 2daaA1 VAL 208 HB 0.29 0.08 0.13 -0.04 2.12 2.58 2daaA1 VAL 208 HG13 0.30 0.00 -0.11 -0.04 0.97 1.12 2daaA1 VAL 208 HG23 0.06 0.03 0.00 -0.04 0.95 1.00 2daaA1 VAL 209 H 0.15 0.62 -0.16 -0.55 8.24 8.29 2daaA1 VAL 209 HA 0.09 0.04 0.34 -0.75 4.13 3.84 2daaA1 VAL 209 HB -0.08 0.12 0.04 -0.04 2.12 2.15 2daaA1 VAL 209 HG13 -0.21 -0.01 -0.14 -0.04 0.97 0.56 2daaA1 VAL 209 HG23 -0.06 0.07 -0.09 -0.04 0.95 0.83 2daaA1 ILE 210 H 0.14 0.34 -0.44 -0.55 8.25 7.74 2daaA1 ILE 210 HA 0.12 0.05 0.46 -0.75 4.18 4.06 2daaA1 ILE 210 HB 0.12 0.09 0.10 -0.04 1.89 2.16 2daaA1 ILE 210 HG12 0.25 -0.02 -0.10 -0.04 1.49 1.57 2daaA1 ILE 210 HG13 0.35 0.12 -0.09 -0.04 1.21 1.54 2daaA1 ILE 210 HG23 0.08 -0.01 -0.07 -0.04 0.93 0.88 2daaA1 ILE 210 HD13 0.15 -0.02 -0.15 -0.04 0.88 0.81 2daaA1 ALA 211 H 0.09 0.35 -0.26 -0.55 8.40 8.04 2daaA1 ALA 211 HA 0.05 0.03 0.52 -0.75 4.34 4.19 2daaA1 ALA 211 HB3 0.06 0.04 0.13 -0.04 1.41 1.59 2daaA1 CYS 212 H 0.09 0.52 -0.13 -0.55 8.50 8.43 2daaA1 CYS 212 HA 0.07 0.04 0.30 -0.75 4.58 4.24 2daaA1 CYS 212 HB2 0.09 0.09 0.08 -0.04 2.97 3.19 2daaA1 CYS 212 HB3 0.09 -0.03 -0.04 -0.04 2.97 2.94 2daaA1 ALA 213 H 0.07 0.32 -0.37 -0.55 8.40 7.88 2daaA1 ALA 213 HA 0.09 0.03 0.40 -0.75 4.34 4.10 2daaA1 ALA 213 HB3 0.05 0.05 0.03 -0.04 1.41 1.49 2daaA1 ASN 214 H 0.05 0.38 -0.20 -0.55 8.53 8.21 2daaA1 ASN 214 HA 0.03 0.04 0.37 -0.75 4.76 4.44 2daaA1 ASN 214 HB2 0.04 0.12 0.16 -0.04 2.88 3.15 2daaA1 ASN 214 HB3 0.03 -0.06 0.05 -0.04 2.79 2.77 2daaA1 ASN 214 HD21 0.03 -0.09 0.02 -0.04 7.03 6.95 2daaA1 ASN 214 HD22 0.03 -0.02 0.05 -0.04 7.74 7.76 2daaA1 GLU 215 H 0.05 0.35 -0.37 -0.55 8.60 8.08 2daaA1 GLU 215 HA 0.04 0.02 0.43 -0.75 4.29 4.02 2daaA1 GLU 215 HB2 0.05 0.11 0.07 -0.04 2.09 2.27 2daaA1 GLU 215 HB3 0.04 -0.05 0.01 -0.04 1.99 1.95 2daaA1 GLU 215 HG2 0.03 -0.07 0.01 -0.04 2.34 2.27 2daaA1 GLU 215 HG3 0.04 0.17 0.04 -0.04 2.34 2.55 2daaA1 ILE 216 H 0.08 0.37 -0.34 -0.55 8.25 7.81 2daaA1 ILE 216 HA 0.07 0.17 0.90 -0.75 4.18 4.56 2daaA1 ILE 216 HB 0.14 -0.07 0.14 -0.04 1.89 2.06 2daaA1 ILE 216 HG12 0.14 0.23 0.11 -0.04 1.49 1.93 2daaA1 ILE 216 HG13 0.24 0.01 -0.18 -0.04 1.21 1.24 2daaA1 ILE 216 HG23 0.07 0.01 -0.07 -0.04 0.93 0.90 2daaA1 ILE 216 HD13 0.29 -0.04 -0.12 -0.04 0.88 0.97 2daaA1 ASN 217 H 0.06 0.31 -0.50 -0.55 8.53 7.86 2daaA1 ASN 217 HA 0.04 0.03 0.26 -0.75 4.76 4.34 2daaA1 ASN 217 HB2 0.10 0.14 -0.19 -0.04 2.88 2.89 2daaA1 ASN 217 HB3 0.07 -0.07 0.20 -0.04 2.79 2.95 2daaA1 ASN 217 HD21 0.03 -0.04 -0.00 -0.04 7.03 6.98 2daaA1 ASN 217 HD22 0.03 -0.01 0.02 -0.04 7.74 7.74 2daaA1 MET 218 H 0.05 0.58 -0.10 -0.55 8.47 8.44 2daaA1 MET 218 HA -0.14 0.24 0.96 -0.75 4.52 4.82 2daaA1 MET 218 HB2 0.10 0.03 -0.11 -0.04 2.15 2.13 2daaA1 MET 218 HB3 -0.00 -0.10 0.05 -0.04 2.03 1.94 2daaA1 MET 218 HG2 -0.31 0.05 -0.18 -0.04 2.63 2.15 2daaA1 MET 218 HG3 -0.89 0.15 0.04 -0.04 2.56 1.82 2daaA1 MET 218 HE3 -0.70 -0.05 -0.33 -0.04 2.10 0.98 2daaA1 PRO 219 HA -0.07 0.01 0.54 -0.51 4.44 4.41 2daaA1 PRO 219 HB2 -0.13 -0.02 -0.02 -0.04 2.28 2.08 2daaA1 PRO 219 HB3 -0.08 0.02 0.08 -0.04 2.02 2.00 2daaA1 PRO 219 HG2 -0.25 -0.03 0.21 -0.04 2.03 1.93 2daaA1 PRO 219 HG3 -0.14 0.03 0.08 -0.04 2.03 1.96 2daaA1 PRO 219 HD2 -0.28 0.22 0.37 -0.04 3.68 3.95 2daaA1 PRO 219 HD3 -0.10 0.18 0.13 -0.04 3.65 3.82 2daaA1 VAL 220 H -0.06 0.18 0.20 -0.55 8.24 8.00 2daaA1 VAL 220 HA -0.12 0.24 1.06 -0.75 4.13 4.55 2daaA1 VAL 220 HB -0.00 -0.03 0.12 -0.04 2.12 2.16 2daaA1 VAL 220 HG13 0.05 -0.02 -0.23 -0.04 0.97 0.73 2daaA1 VAL 220 HG23 0.01 0.05 -0.13 -0.04 0.95 0.84 2daaA1 LYS 221 H -0.17 0.83 0.29 -0.55 8.42 8.82 2daaA1 LYS 221 HA -0.02 0.12 0.92 -0.75 4.32 4.60 2daaA1 LYS 221 HB2 -0.18 0.03 0.11 -0.04 1.87 1.79 2daaA1 LYS 221 HB3 0.10 -0.02 -0.02 -0.04 1.79 1.81 2daaA1 LYS 221 HG2 -0.15 -0.04 -0.37 -0.04 1.46 0.87 2daaA1 LYS 221 HG3 -0.05 -0.00 -0.10 -0.04 1.46 1.27 2daaA1 LYS 221 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.61 2daaA1 LYS 221 HD3 -0.02 0.09 -0.00 -0.04 1.68 1.71 2daaA1 LYS 221 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.89 2daaA1 LYS 221 HE3 -0.04 0.00 -0.10 -0.04 2.99 2.81 2daaA1 GLU 222 H 0.02 0.17 0.04 -0.55 8.60 8.28 2daaA1 GLU 222 HA 0.04 0.31 0.74 -0.75 4.29 4.62 2daaA1 GLU 222 HB2 0.00 -0.04 0.19 -0.04 2.09 2.20 2daaA1 GLU 222 HB3 -0.01 -0.04 0.08 -0.04 1.99 1.98 2daaA1 GLU 222 HG2 0.02 0.07 -0.14 -0.04 2.34 2.25 2daaA1 GLU 222 HG3 0.02 -0.02 -0.11 -0.04 2.34 2.20 2daaA1 ILE 223 H 0.15 0.42 -0.08 -0.55 8.25 8.19 2daaA1 ILE 223 HA -0.03 0.15 0.83 -0.75 4.18 4.38 2daaA1 ILE 223 HB 0.18 -0.02 -0.03 -0.04 1.89 1.98 2daaA1 ILE 223 HG12 0.04 -0.01 -0.05 -0.04 1.49 1.43 2daaA1 ILE 223 HG13 0.01 0.06 -0.04 -0.04 1.21 1.20 2daaA1 ILE 223 HG23 0.01 0.02 -0.15 -0.04 0.93 0.77 2daaA1 ILE 223 HD13 0.07 -0.05 -0.29 -0.04 0.88 0.57 2daaA1 PRO 224 HA -0.23 0.06 0.45 -0.51 4.44 4.21 2daaA1 PRO 224 HB2 -0.14 -0.03 -0.03 -0.04 2.28 2.05 2daaA1 PRO 224 HB3 -0.26 0.08 0.08 -0.04 2.02 1.89 2daaA1 PRO 224 HG2 -0.28 0.01 0.08 -0.04 2.03 1.80 2daaA1 PRO 224 HG3 -0.68 0.04 0.09 -0.04 2.03 1.44 2daaA1 PRO 224 HD2 -0.10 0.07 0.19 -0.04 3.68 3.80 2daaA1 PRO 224 HD3 -0.15 0.20 0.25 -0.04 3.65 3.90 2daaA1 PHE 225 H -0.55 0.25 0.20 -0.55 8.34 7.70 2daaA1 PHE 225 HA -0.08 0.18 0.81 -0.75 4.62 4.78 2daaA1 PHE 225 HB2 -0.08 -0.07 0.01 -0.04 3.15 2.97 2daaA1 PHE 225 HB3 -0.17 0.11 -0.11 -0.04 3.06 2.85 2daaA1 PHE 225 HD2 -0.03 0.12 -0.22 -0.04 7.28 7.11 2daaA1 PHE 225 HE2 0.03 0.02 -0.29 -0.04 7.38 7.10 2daaA1 PHE 225 HZ -0.02 0.00 -0.32 -0.04 7.32 6.95 2daaA1 THR 226 H 0.11 0.11 0.14 -0.55 8.28 8.09 2daaA1 THR 226 HA -0.01 0.23 1.01 -0.75 4.39 4.87 2daaA1 THR 226 HB 0.03 0.06 0.26 -0.04 4.32 4.62 2daaA1 THR 226 HG23 0.01 0.03 -0.04 -0.04 1.22 1.19 2daaA1 THR 227 H -0.17 0.47 0.24 -0.55 8.28 8.27 2daaA1 THR 227 HA -0.19 0.10 0.34 -0.75 4.39 3.88 2daaA1 THR 227 HB -1.23 0.05 -0.01 -0.04 4.32 3.09 2daaA1 THR 227 HG23 -0.90 0.03 -0.09 -0.04 1.22 0.21 2daaA1 HIS 228 H -0.05 0.10 -0.08 -0.55 8.41 7.83 2daaA1 HIS 228 HA -0.01 0.14 0.40 -0.75 4.63 4.41 2daaA1 HIS 228 HB2 -0.04 -0.04 0.04 -0.04 3.26 3.18 2daaA1 HIS 228 HB3 -0.02 0.08 -0.00 -0.04 3.20 3.21 2daaA1 HIS 228 HD2 -0.02 0.06 -0.00 -0.04 6.97 6.95 2daaA1 HIS 228 HE1 -0.09 0.01 -0.00 -0.04 7.75 7.63 2daaA1 GLU 229 H 0.09 0.01 -0.41 -0.55 8.60 7.74 2daaA1 GLU 229 HA 0.02 0.14 0.43 -0.75 4.29 4.13 2daaA1 GLU 229 HB2 0.10 -0.05 0.08 -0.04 2.09 2.18 2daaA1 GLU 229 HB3 -0.06 0.07 -0.02 -0.04 1.99 1.95 2daaA1 GLU 229 HG2 -0.02 0.08 -0.02 -0.04 2.34 2.34 2daaA1 GLU 229 HG3 0.04 -0.09 -0.03 -0.04 2.34 2.21 2daaA1 ALA 230 H 0.14 0.35 -0.25 -0.55 8.40 8.10 2daaA1 ALA 230 HA -0.04 0.04 0.35 -0.75 4.34 3.93 2daaA1 ALA 230 HB3 0.35 0.03 -0.01 -0.04 1.41 1.73 2daaA1 LEU 231 H 0.11 0.33 -0.27 -0.55 8.37 7.99 2daaA1 LEU 231 HA 0.07 0.08 0.39 -0.75 4.35 4.14 2daaA1 LEU 231 HB2 0.08 0.09 0.04 -0.04 1.64 1.80 2daaA1 LEU 231 HB3 0.07 0.02 0.06 -0.04 1.64 1.74 2daaA1 LEU 231 HG 0.26 0.06 0.02 -0.04 1.64 1.94 2daaA1 LEU 231 HD13 0.10 -0.02 -0.02 -0.04 0.93 0.94 2daaA1 LEU 231 HD23 0.10 -0.00 -0.05 -0.04 0.89 0.89 2daaA1 LYS 232 H 0.02 0.20 -0.69 -0.55 8.42 7.40 2daaA1 LYS 232 HA 0.02 0.16 0.79 -0.75 4.32 4.54 2daaA1 LYS 232 HB2 -0.01 0.05 0.05 -0.04 1.87 1.92 2daaA1 LYS 232 HB3 -0.00 -0.07 0.15 -0.04 1.79 1.82 2daaA1 LYS 232 HG2 0.02 0.01 -0.04 -0.04 1.46 1.42 2daaA1 LYS 232 HG3 0.04 0.19 -0.01 -0.04 1.46 1.64 2daaA1 LYS 232 HD2 0.00 -0.05 -0.03 -0.04 1.69 1.58 2daaA1 LYS 232 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 2daaA1 LYS 232 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 2daaA1 LYS 232 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 2daaA1 MET 233 H -0.01 0.31 -0.37 -0.55 8.47 7.85 2daaA1 MET 233 HA -0.04 -0.00 0.57 -0.75 4.52 4.29 2daaA1 MET 233 HB2 -0.03 0.15 0.04 -0.04 2.15 2.27 2daaA1 MET 233 HB3 -0.05 -0.05 0.14 -0.04 2.03 2.03 2daaA1 MET 233 HG2 -0.18 0.19 0.10 -0.04 2.63 2.70 2daaA1 MET 233 HG3 -0.26 -0.07 0.08 -0.04 2.56 2.27 2daaA1 MET 233 HE3 -0.82 0.01 -0.18 -0.04 2.10 1.07 2daaA1 ASP 234 H 0.02 0.42 0.48 -0.55 8.40 8.77 2daaA1 ASP 234 HA 0.04 0.10 0.59 -0.75 4.63 4.60 2daaA1 ASP 234 HB2 0.07 0.04 0.16 -0.04 2.71 2.94 2daaA1 ASP 234 HB3 0.09 -0.07 0.07 -0.04 2.70 2.75 2daaA1 GLU 235 H 0.05 0.37 0.26 -0.55 8.60 8.74 2daaA1 GLU 235 HA 0.09 0.26 0.82 -0.75 4.29 4.71 2daaA1 GLU 235 HB2 0.17 -0.06 -0.03 -0.04 2.09 2.12 2daaA1 GLU 235 HB3 0.19 0.03 0.01 -0.04 1.99 2.19 2daaA1 GLU 235 HG2 0.12 0.14 0.00 -0.04 2.34 2.56 2daaA1 GLU 235 HG3 0.14 -0.06 -0.55 -0.04 2.34 1.82 2daaA1 LEU 236 H 0.12 0.35 0.25 -0.55 8.37 8.54 2daaA1 LEU 236 HA 0.02 0.26 0.95 -0.75 4.35 4.83 2daaA1 LEU 236 HB2 0.05 0.01 -0.13 -0.04 1.64 1.53 2daaA1 LEU 236 HB3 0.07 0.01 0.04 -0.04 1.64 1.73 2daaA1 LEU 236 HG 0.05 -0.00 -0.11 -0.04 1.64 1.54 2daaA1 LEU 236 HD13 0.09 -0.02 -0.06 -0.04 0.93 0.90 2daaA1 LEU 236 HD23 0.04 0.05 0.08 -0.04 0.89 1.02 2daaA1 PHE 237 H -0.08 0.60 0.33 -0.55 8.34 8.63 2daaA1 PHE 237 HA 0.08 -0.00 0.53 -0.75 4.62 4.47 2daaA1 PHE 237 HB2 0.02 0.16 -0.20 -0.04 3.15 3.10 2daaA1 PHE 237 HB3 0.04 0.05 -0.07 -0.04 3.06 3.04 2daaA1 PHE 237 HD2 0.03 0.02 -0.49 -0.04 7.28 6.80 2daaA1 PHE 237 HE2 -0.33 -0.03 -0.27 -0.04 7.38 6.71 2daaA1 PHE 237 HZ -0.49 0.03 -0.20 -0.04 7.32 6.63 2daaA1 VAL 238 H 0.29 0.67 0.27 -0.55 8.24 8.92 2daaA1 VAL 238 HA 0.26 0.32 1.13 -0.75 4.13 5.08 2daaA1 VAL 238 HB 0.17 -0.05 0.02 -0.04 2.12 2.22 2daaA1 VAL 238 HG13 0.14 -0.03 -0.18 -0.04 0.97 0.86 2daaA1 VAL 238 HG23 0.22 0.01 -0.11 -0.04 0.95 1.03 2daaA1 THR 239 H 0.27 0.40 0.34 -0.55 8.28 8.74 2daaA1 THR 239 HA 0.14 0.59 1.06 -0.75 4.39 5.43 2daaA1 THR 239 HB 0.15 -0.06 -0.09 -0.04 4.32 4.28 2daaA1 THR 239 HG23 0.20 0.04 -0.30 -0.04 1.22 1.11 2daaA1 SER 240 H 0.11 0.63 0.25 -0.55 8.46 8.91 2daaA1 SER 240 HA 0.13 -0.01 0.44 -0.75 4.49 4.29 2daaA1 SER 240 HB2 0.10 0.07 0.30 -0.04 3.95 4.38 2daaA1 SER 240 HB3 0.12 0.20 0.07 -0.04 3.93 4.28 2daaA1 THR 241 H 0.15 0.19 0.19 -0.55 8.28 8.26 2daaA1 THR 241 HA 0.27 0.08 0.47 -0.75 4.39 4.45 2daaA1 THR 241 HB 0.10 0.01 0.12 -0.04 4.32 4.51 2daaA1 THR 241 HG23 0.09 0.07 -0.10 -0.04 1.22 1.24 2daaA1 THR 242 H 0.10 -0.01 -0.25 -0.55 8.28 7.57 2daaA1 THR 242 HA 0.12 0.29 0.81 -0.75 4.39 4.86 2daaA1 THR 242 HB 0.10 0.10 -0.03 -0.04 4.32 4.45 2daaA1 THR 242 HG23 -0.04 -0.00 -0.15 -0.04 1.22 0.98 2daaA1 SER 243 H 0.13 -0.07 -0.13 -0.55 8.46 7.84 2daaA1 SER 243 HA 0.13 0.18 0.55 -0.75 4.49 4.60 2daaA1 SER 243 HB2 0.15 -0.06 -0.14 -0.04 3.95 3.85 2daaA1 SER 243 HB3 0.17 0.03 -0.11 -0.04 3.93 3.98 2daaA1 GLU 244 H 0.11 0.29 -0.26 -0.55 8.60 8.21 2daaA1 GLU 244 HA -0.01 0.01 0.27 -0.75 4.29 3.80 2daaA1 GLU 244 HB2 -0.02 0.22 -0.13 -0.04 2.09 2.12 2daaA1 GLU 244 HB3 -0.27 -0.04 0.12 -0.04 1.99 1.77 2daaA1 GLU 244 HG2 0.36 -0.02 -0.04 -0.04 2.34 2.60 2daaA1 GLU 244 HG3 0.19 0.04 -0.29 -0.04 2.34 2.25 2daaA1 ILE 245 H -0.26 0.21 0.11 -0.55 8.25 7.76 2daaA1 ILE 245 HA -0.14 0.18 0.86 -0.75 4.18 4.33 2daaA1 ILE 245 HB -0.38 0.02 0.15 -0.04 1.89 1.64 2daaA1 ILE 245 HG12 -0.41 0.00 -0.19 -0.04 1.49 0.85 2daaA1 ILE 245 HG13 -0.85 -0.10 -0.24 -0.04 1.21 -0.02 2daaA1 ILE 245 HG23 -0.77 -0.00 -0.18 -0.04 0.93 -0.07 2daaA1 ILE 245 HD13 -0.42 0.00 -0.18 -0.04 0.88 0.24 2daaA1 THR 246 H 0.06 0.49 0.04 -0.55 8.28 8.32 2daaA1 THR 246 HA -0.04 0.27 0.84 -0.75 4.39 4.70 2daaA1 THR 246 HB 0.11 -0.12 0.02 -0.04 4.32 4.29 2daaA1 THR 246 HG23 -0.13 0.00 -0.21 -0.04 1.22 0.84 2daaA1 PRO 247 HA 0.17 0.08 0.70 -0.51 4.44 4.87 2daaA1 PRO 247 HB2 0.01 -0.01 0.03 -0.04 2.28 2.27 2daaA1 PRO 247 HB3 0.05 -0.03 0.06 -0.04 2.02 2.06 2daaA1 PRO 247 HG2 -0.03 0.17 0.03 -0.04 2.03 2.15 2daaA1 PRO 247 HG3 -0.06 -0.01 -0.01 -0.04 2.03 1.91 2daaA1 PRO 247 HD2 -0.04 0.20 0.27 -0.04 3.68 4.08 2daaA1 PRO 247 HD3 -0.06 0.34 0.37 -0.04 3.65 4.26 2daaA1 VAL 248 H 0.14 0.52 0.17 -0.55 8.24 8.52 2daaA1 VAL 248 HA 0.05 0.16 0.80 -0.75 4.13 4.38 2daaA1 VAL 248 HB 0.08 -0.04 -0.08 -0.04 2.12 2.03 2daaA1 VAL 248 HG13 0.02 -0.02 -0.17 -0.04 0.97 0.76 2daaA1 VAL 248 HG23 0.12 -0.01 -0.20 -0.04 0.95 0.82 2daaA1 ILE 249 H 0.02 0.64 0.27 -0.55 8.25 8.62 2daaA1 ILE 249 HA 0.03 0.20 0.97 -0.75 4.18 4.63 2daaA1 ILE 249 HB 0.01 -0.02 0.01 -0.04 1.89 1.84 2daaA1 ILE 249 HG12 -0.00 0.21 -0.09 -0.04 1.49 1.57 2daaA1 ILE 249 HG13 0.00 0.03 -0.04 -0.04 1.21 1.16 2daaA1 ILE 249 HG23 0.02 0.01 -0.39 -0.04 0.93 0.53 2daaA1 ILE 249 HD13 -0.00 -0.01 -0.24 -0.04 0.88 0.59 2daaA1 GLU 250 H 0.00 0.26 0.13 -0.55 8.60 8.44 2daaA1 GLU 250 HA -0.01 0.27 0.63 -0.75 4.29 4.43 2daaA1 GLU 250 HB2 -0.00 0.16 -0.35 -0.04 2.09 1.87 2daaA1 GLU 250 HB3 -0.01 -0.08 -0.09 -0.04 1.99 1.78 2daaA1 GLU 250 HG2 -0.02 -0.19 -0.32 -0.04 2.34 1.77 2daaA1 GLU 250 HG3 -0.01 0.07 -0.51 -0.04 2.34 1.85 2daaA1 ILE 251 H -0.04 0.72 0.09 -0.55 8.25 8.48 2daaA1 ILE 251 HA -0.14 0.31 0.81 -0.75 4.18 4.41 2daaA1 ILE 251 HB -0.18 0.08 0.06 -0.04 1.89 1.81 2daaA1 ILE 251 HG12 -0.20 -0.04 -0.15 -0.04 1.49 1.05 2daaA1 ILE 251 HG13 -0.10 -0.01 -0.55 -0.04 1.21 0.51 2daaA1 ILE 251 HG23 -0.91 -0.03 -0.24 -0.04 0.93 -0.28 2daaA1 ILE 251 HD13 -0.24 -0.00 -0.20 -0.04 0.88 0.40 2daaA1 ASP 252 H -0.06 0.45 0.22 -0.55 8.40 8.46 2daaA1 ASP 252 HA -0.01 0.08 0.37 -0.75 4.63 4.32 2daaA1 ASP 252 HB2 0.02 0.11 -0.22 -0.04 2.71 2.57 2daaA1 ASP 252 HB3 0.04 0.04 0.24 -0.04 2.70 2.98 2daaA1 GLY 253 H -0.01 0.06 -0.20 -0.55 8.43 7.74 2daaA1 GLY 253 HA2 0.00 0.01 0.24 -0.51 4.01 3.75 2daaA1 GLY 253 HA3 0.01 0.13 0.49 -0.51 4.01 4.12 2daaA1 LYS 254 H -0.00 0.36 -0.57 -0.55 8.42 7.66 2daaA1 LYS 254 HA 0.02 0.15 0.90 -0.75 4.32 4.63 2daaA1 LYS 254 HB2 0.02 -0.00 0.15 -0.04 1.87 1.99 2daaA1 LYS 254 HB3 0.03 0.05 0.04 -0.04 1.79 1.87 2daaA1 LYS 254 HG2 0.03 0.15 -0.07 -0.04 1.46 1.53 2daaA1 LYS 254 HG3 0.05 -0.08 0.00 -0.04 1.46 1.39 2daaA1 LYS 254 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 2daaA1 LYS 254 HD3 0.02 0.10 -0.24 -0.04 1.68 1.52 2daaA1 LYS 254 HE2 0.03 0.13 -0.01 -0.04 2.99 3.10 2daaA1 LYS 254 HE3 0.04 -0.07 -0.01 -0.04 2.99 2.91 2daaA1 LEU 255 H 0.01 0.16 0.10 -0.55 8.37 8.09 2daaA1 LEU 255 HA 0.01 0.10 0.53 -0.75 4.35 4.23 2daaA1 LEU 255 HB2 0.01 0.01 0.03 -0.04 1.64 1.65 2daaA1 LEU 255 HB3 0.01 0.04 -0.27 -0.04 1.64 1.38 2daaA1 LEU 255 HG 0.01 -0.04 -0.01 -0.04 1.64 1.56 2daaA1 LEU 255 HD13 0.01 0.01 -0.13 -0.04 0.93 0.78 2daaA1 LEU 255 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.79 2daaA1 ILE 256 H 0.02 0.52 0.07 -0.55 8.25 8.31 2daaA1 ILE 256 HA 0.02 0.17 0.61 -0.75 4.18 4.24 2daaA1 ILE 256 HB 0.03 -0.03 0.15 -0.04 1.89 2.01 2daaA1 ILE 256 HG12 0.01 -0.07 -0.48 -0.04 1.49 0.90 2daaA1 ILE 256 HG13 0.02 0.01 -0.24 -0.04 1.21 0.96 2daaA1 ILE 256 HG23 0.04 0.02 -0.23 -0.04 0.93 0.72 2daaA1 ILE 256 HD13 0.02 0.03 -0.21 -0.04 0.88 0.68 2daaA1 ARG 257 H 0.02 0.30 0.08 -0.55 8.46 8.31 2daaA1 ARG 257 HA 0.02 0.03 0.36 -0.75 4.34 4.00 2daaA1 ARG 257 HB2 0.04 0.20 -0.26 -0.04 1.90 1.84 2daaA1 ARG 257 HB3 0.03 -0.41 0.41 -0.04 1.80 1.79 2daaA1 ARG 257 HG2 0.03 0.01 0.10 -0.04 1.67 1.77 2daaA1 ARG 257 HG3 0.04 -0.01 0.14 -0.04 1.67 1.80 2daaA1 ARG 257 HD2 0.03 -0.02 0.09 -0.04 3.22 3.27 2daaA1 ARG 257 HD3 0.03 -0.02 0.05 -0.04 3.22 3.24 2daaA1 ASP 258 H 0.03 0.14 0.29 -0.55 8.40 8.31 2daaA1 ASP 258 HA 0.02 0.21 0.74 -0.75 4.63 4.83 2daaA1 ASP 258 HB2 0.01 0.02 0.14 -0.04 2.71 2.84 2daaA1 ASP 258 HB3 0.02 -0.02 0.05 -0.04 2.70 2.71 2daaA1 GLY 259 H 0.02 0.50 -0.07 -0.55 8.43 8.34 2daaA1 GLY 259 HA2 0.01 0.13 0.37 -0.51 4.01 4.02 2daaA1 GLY 259 HA3 0.01 0.06 0.48 -0.51 4.01 4.06 2daaA1 LYS 260 H 0.02 0.04 -0.06 -0.55 8.42 7.87 2daaA1 LYS 260 HA 0.01 0.24 0.86 -0.75 4.32 4.68 2daaA1 LYS 260 HB2 0.01 -0.07 -0.08 -0.04 1.87 1.70 2daaA1 LYS 260 HB3 0.00 0.03 0.06 -0.04 1.79 1.84 2daaA1 LYS 260 HG2 0.01 0.05 -0.33 -0.04 1.46 1.15 2daaA1 LYS 260 HG3 0.00 -0.05 -0.06 -0.04 1.46 1.31 2daaA1 LYS 260 HD2 0.00 0.15 -0.07 -0.04 1.69 1.74 2daaA1 LYS 260 HD3 0.00 0.01 -0.08 -0.04 1.68 1.57 2daaA1 LYS 260 HE2 -0.00 -0.05 -0.00 -0.04 2.99 2.89 2daaA1 LYS 260 HE3 -0.00 0.01 0.04 -0.04 2.99 2.99 2daaA1 VAL 261 H 0.00 0.20 0.11 -0.55 8.24 8.00 2daaA1 VAL 261 HA 0.03 0.00 0.46 -0.75 4.13 3.87 2daaA1 VAL 261 HB -0.01 -0.00 0.14 -0.04 2.12 2.20 2daaA1 VAL 261 HG13 -0.01 0.02 -0.06 -0.04 0.97 0.88 2daaA1 VAL 261 HG23 -0.01 0.05 -0.08 -0.04 0.95 0.87 2daaA1 GLY 262 H 0.06 0.08 0.22 -0.55 8.43 8.24 2daaA1 GLY 262 HA2 0.04 0.14 0.44 -0.51 4.01 4.13 2daaA1 GLY 262 HA3 0.09 -0.03 0.32 -0.51 4.01 3.88 2daaA1 GLU 263 H 0.04 0.16 0.15 -0.55 8.60 8.40 2daaA1 GLU 263 HA -0.09 0.15 0.35 -0.75 4.29 3.94 2daaA1 GLU 263 HB2 -0.09 0.07 0.14 -0.04 2.09 2.16 2daaA1 GLU 263 HB3 -0.12 -0.07 0.16 -0.04 1.99 1.91 2daaA1 GLU 263 HG2 -0.61 0.00 -0.25 -0.04 2.34 1.45 2daaA1 GLU 263 HG3 -0.26 0.04 0.01 -0.04 2.34 2.09 2daaA1 TRP 264 H 0.23 0.08 -0.05 -0.55 7.97 7.68 2daaA1 TRP 264 HA 0.00 0.15 0.41 -0.75 4.62 4.43 2daaA1 TRP 264 HB2 0.05 -0.06 -0.04 -0.04 3.23 3.14 2daaA1 TRP 264 HB3 0.04 0.09 -0.08 -0.04 3.23 3.24 2daaA1 TRP 264 HD1 0.03 -0.08 -0.00 -0.04 7.22 7.13 2daaA1 TRP 264 HE1 0.01 0.01 -0.00 -0.04 10.20 10.17 2daaA1 TRP 264 HE3 0.01 -0.05 -0.03 -0.04 7.59 7.48 2daaA1 TRP 264 HZ2 0.01 -0.00 0.02 -0.04 7.44 7.42 2daaA1 TRP 264 HZ3 0.01 0.14 -0.07 -0.04 7.13 7.17 2daaA1 TRP 264 HH2 0.00 0.12 0.01 -0.04 7.19 7.28 2daaA1 THR 265 H 0.15 0.09 -0.46 -0.55 8.28 7.51 2daaA1 THR 265 HA -0.09 0.07 0.30 -0.75 4.39 3.92 2daaA1 THR 265 HB 0.01 0.17 0.02 -0.04 4.32 4.47 2daaA1 THR 265 HG23 -0.22 0.02 -0.15 -0.04 1.22 0.83 2daaA1 ARG 266 H -0.02 0.39 -0.18 -0.55 8.46 8.10 2daaA1 ARG 266 HA -0.07 0.07 0.33 -0.75 4.34 3.92 2daaA1 ARG 266 HB2 -0.07 0.12 0.14 -0.04 1.90 2.05 2daaA1 ARG 266 HB3 -0.06 -0.03 -0.01 -0.04 1.80 1.66 2daaA1 ARG 266 HG2 -0.03 0.12 -0.02 -0.04 1.67 1.69 2daaA1 ARG 266 HG3 -0.04 -0.01 -0.03 -0.04 1.67 1.55 2daaA1 ARG 266 HD2 -0.04 -0.04 0.02 -0.04 3.22 3.12 2daaA1 ARG 266 HD3 -0.05 -0.01 -0.01 -0.04 3.22 3.11 2daaA1 LYS 267 H -0.07 0.42 -0.16 -0.55 8.42 8.05 2daaA1 LYS 267 HA -0.06 0.04 0.39 -0.75 4.32 3.94 2daaA1 LYS 267 HB2 -0.00 0.06 0.08 -0.04 1.87 1.96 2daaA1 LYS 267 HB3 -0.04 0.02 -0.01 -0.04 1.79 1.72 2daaA1 LYS 267 HG2 -0.20 -0.02 0.01 -0.04 1.46 1.22 2daaA1 LYS 267 HG3 -0.28 0.20 0.05 -0.04 1.46 1.39 2daaA1 LYS 267 HD2 -0.97 -0.04 -0.06 -0.04 1.69 0.59 2daaA1 LYS 267 HD3 -0.39 0.05 -0.02 -0.04 1.68 1.29 2daaA1 LYS 267 HE2 -0.38 0.01 -0.03 -0.04 2.99 2.55 2daaA1 LYS 267 HE3 -0.60 -0.05 -0.10 -0.04 2.99 2.20 2daaA1 LEU 268 H 0.02 0.46 -0.33 -0.55 8.37 7.96 2daaA1 LEU 268 HA 0.04 0.04 0.40 -0.75 4.35 4.07 2daaA1 LEU 268 HB2 -0.16 0.12 0.13 -0.04 1.64 1.69 2daaA1 LEU 268 HB3 -0.14 -0.09 -0.05 -0.04 1.64 1.32 2daaA1 LEU 268 HG 0.18 0.13 0.00 -0.04 1.64 1.92 2daaA1 LEU 268 HD13 0.13 -0.04 -0.17 -0.04 0.93 0.81 2daaA1 LEU 268 HD23 0.09 0.00 -0.13 -0.04 0.89 0.81 2daaA1 GLN 269 H -0.10 0.61 -0.12 -0.55 8.47 8.31 2daaA1 GLN 269 HA -0.09 -0.03 0.44 -0.75 4.36 3.92 2daaA1 GLN 269 HB2 -0.08 0.11 0.17 -0.04 2.15 2.31 2daaA1 GLN 269 HB3 -0.06 -0.04 0.00 -0.04 2.02 1.88 2daaA1 GLN 269 HG2 -0.21 -0.07 0.08 -0.04 2.40 2.16 2daaA1 GLN 269 HG3 -0.23 0.07 -0.00 -0.04 2.39 2.19 2daaA1 GLN 269 HE21 -0.08 0.33 0.21 -0.04 6.97 7.38 2daaA1 GLN 269 HE22 -0.15 0.35 0.20 -0.04 7.69 8.05 2daaA1 LYS 270 H -0.02 0.63 -0.15 -0.55 8.42 8.32 2daaA1 LYS 270 HA -0.00 0.00 0.42 -0.75 4.32 3.98 2daaA1 LYS 270 HB2 -0.03 0.02 0.10 -0.04 1.87 1.92 2daaA1 LYS 270 HB3 -0.02 0.12 0.17 -0.04 1.79 2.02 2daaA1 LYS 270 HG2 -0.02 0.01 -0.17 -0.04 1.46 1.24 2daaA1 LYS 270 HG3 -0.02 -0.04 0.03 -0.04 1.46 1.38 2daaA1 LYS 270 HD2 -0.04 -0.02 -0.02 -0.04 1.69 1.57 2daaA1 LYS 270 HD3 -0.04 0.01 -0.02 -0.04 1.68 1.59 2daaA1 LYS 270 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 2daaA1 LYS 270 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.87 2daaA1 GLN 271 H 0.03 0.50 -0.21 -0.55 8.47 8.24 2daaA1 GLN 271 HA 0.02 0.05 0.43 -0.75 4.36 4.11 2daaA1 GLN 271 HB2 0.04 0.09 0.09 -0.04 2.15 2.32 2daaA1 GLN 271 HB3 0.07 0.03 0.07 -0.04 2.02 2.15 2daaA1 GLN 271 HG2 0.06 0.08 -0.00 -0.04 2.40 2.49 2daaA1 GLN 271 HG3 0.04 -0.06 -0.07 -0.04 2.39 2.26 2daaA1 GLN 271 HE21 0.02 -0.00 -0.05 -0.04 6.97 6.90 2daaA1 GLN 271 HE22 0.03 -0.03 -0.05 -0.04 7.69 7.60 2daaA1 PHE 272 H 0.16 0.52 -0.20 -0.55 8.34 8.26 2daaA1 PHE 272 HA 0.01 -0.01 0.36 -0.75 4.62 4.22 2daaA1 PHE 272 HB2 -0.03 0.04 0.08 -0.04 3.15 3.20 2daaA1 PHE 272 HB3 -0.06 0.16 0.17 -0.04 3.06 3.29 2daaA1 PHE 272 HD2 -0.01 0.05 -0.14 -0.04 7.28 7.15 2daaA1 PHE 272 HE2 0.10 -0.03 -0.07 -0.04 7.38 7.34 2daaA1 PHE 272 HZ 0.21 -0.03 -0.05 -0.04 7.32 7.41 2daaA1 GLU 273 H 0.10 0.51 -0.28 -0.55 8.60 8.38 2daaA1 GLU 273 HA -0.13 -0.05 0.35 -0.75 4.29 3.71 2daaA1 GLU 273 HB2 0.02 0.12 0.15 -0.04 2.09 2.34 2daaA1 GLU 273 HB3 -0.03 0.20 0.08 -0.04 1.99 2.20 2daaA1 GLU 273 HG2 -0.04 -0.03 -0.00 -0.04 2.34 2.23 2daaA1 GLU 273 HG3 -0.08 -0.00 -0.00 -0.04 2.34 2.21 2daaA1 THR 274 H -0.06 0.35 -0.52 -0.55 8.28 7.50 2daaA1 THR 274 HA -0.08 0.06 0.45 -0.75 4.39 4.07 2daaA1 THR 274 HB -0.04 -0.08 0.13 -0.04 4.32 4.30 2daaA1 THR 274 HG23 -0.02 0.03 0.06 -0.04 1.22 1.24 2daaA1 LYS 275 H -0.24 0.50 -0.37 -0.55 8.42 7.75 2daaA1 LYS 275 HA -0.06 0.13 0.82 -0.75 4.32 4.46 2daaA1 LYS 275 HB2 -0.26 0.13 0.09 -0.04 1.87 1.79 2daaA1 LYS 275 HB3 0.07 -0.15 0.07 -0.04 1.79 1.74 2daaA1 LYS 275 HG2 -0.01 -0.01 -0.08 -0.04 1.46 1.32 2daaA1 LYS 275 HG3 -0.05 0.11 -0.12 -0.04 1.46 1.36 2daaA1 LYS 275 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 2daaA1 LYS 275 HD3 0.05 -0.10 -0.01 -0.04 1.68 1.57 2daaA1 LYS 275 HE2 0.03 0.09 -0.11 -0.04 2.99 2.97 2daaA1 LYS 275 HE3 0.05 -0.06 -0.09 -0.04 2.99 2.85 2daaA1 ILE 276 H -0.41 0.21 -0.09 -0.55 8.25 7.40 2daaA1 ILE 276 HA -0.82 -0.03 0.42 -0.75 4.18 2.99 2daaA1 ILE 276 HB -0.43 0.17 0.15 -0.04 1.89 1.73 2daaA1 ILE 276 HG12 -1.16 -0.07 -0.00 -0.04 1.49 0.22 2daaA1 ILE 276 HG13 -0.83 0.05 0.02 -0.04 1.21 0.40 2daaA1 ILE 276 HG23 -0.97 0.02 -0.10 -0.04 0.93 -0.16 2daaA1 ILE 276 HD13 -0.31 -0.02 -0.01 -0.04 0.88 0.51 2daaA1 PRO 277 HA -0.02 0.13 0.25 -0.51 4.44 4.29 2daaA1 PRO 277 HB2 0.09 0.09 0.08 -0.04 2.28 2.49 2daaA1 PRO 277 HB3 0.07 0.01 0.05 -0.04 2.02 2.11 2daaA1 PRO 277 HG2 0.24 0.03 -0.15 -0.04 2.03 2.10 2daaA1 PRO 277 HG3 0.15 0.05 0.02 -0.04 2.03 2.21 2daaA1 PRO 277 HD2 -0.14 0.04 0.13 -0.04 3.68 3.67 2daaA1 PRO 277 HD3 -0.20 0.11 0.22 -0.04 3.65 3.74