============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. HIS 20 0.900 117.569 51.432 -1.807 -99.200 -91.000 TYR 23 0.840 116.955 45.943 -10.324 -99.200 -91.000 HIS 24 0.900 115.382 54.710 -4.029 -99.200 -91.000 TYR 35 0.840 109.344 41.681 7.899 -99.200 -91.000 PHE 39 1.000 117.752 42.918 12.811 -99.200 -91.000 PHE 42 1.000 122.926 39.152 20.447 -99.200 -91.000 TRP 52 1.040 137.975 37.122 -0.844 -99.200 -91.000 TRP6 52 1.020 139.296 35.722 -2.169 -99.200 -91.000 TYR 55 0.840 135.579 25.729 2.727 -99.200 -91.000 TRP 67 1.040 128.388 34.337 -8.023 -99.200 -91.000 TRP6 67 1.020 127.051 32.502 -7.467 -99.200 -91.000 PHE 72 1.000 141.328 39.937 -3.329 -99.200 -91.000 TYR 74 0.840 131.681 45.948 -2.684 -99.200 -91.000 HIS 78 0.900 134.553 49.371 -1.485 -99.200 -91.000 TYR 95 0.840 153.914 33.364 6.737 -99.200 -91.000 PHE 98 1.000 148.315 23.521 2.307 -99.200 -91.000 TYR 106 0.840 138.658 28.529 -6.582 -99.200 -91.000 TRP 107 1.040 141.783 30.156 -3.251 -99.200 -91.000 TRP6 107 1.020 143.633 30.691 -1.900 -99.200 -91.000 PHE 114 1.000 149.609 30.720 -4.128 -99.200 -91.000 PHE 125 1.000 155.224 29.669 9.880 -99.200 -91.000 TYR 128 0.840 151.587 22.882 10.114 -99.200 -91.000 TYR 130 0.840 153.647 22.753 -0.923 -99.200 -91.000 TRP 132 1.040 149.879 27.221 -1.199 -99.200 -91.000 TRP6 132 1.020 147.557 26.958 -0.987 -99.200 -91.000 PHE 133 1.000 153.545 36.138 2.555 -99.200 -91.000 TYR 144 0.840 130.457 44.240 4.173 -99.200 -91.000 TRP 147 1.040 130.202 51.042 5.381 -99.200 -91.000 TRP6 147 1.020 129.727 50.171 3.229 -99.200 -91.000 PHE 159 1.000 118.077 47.149 8.560 -99.200 -91.000 PHE 160 1.000 109.816 46.645 9.859 -99.200 -91.000 PHE 167 1.000 110.337 30.822 2.223 -99.200 -91.000 TRP 185 1.040 119.400 29.003 12.528 -99.200 -91.000 TRP6 185 1.020 120.944 30.762 12.589 -99.200 -91.000 TRP 209 1.040 152.779 39.157 19.633 -99.200 -91.000 TRP6 209 1.020 151.567 39.392 21.606 -99.200 -91.000 PHE 213 1.000 146.534 34.972 5.850 -99.200 -91.000 HIS 217 0.900 145.072 24.751 4.916 -99.200 -91.000 TYR 224 0.840 137.329 25.606 6.885 -99.200 -91.000 TYR 228 0.840 140.751 29.286 12.082 -99.200 -91.000 PHE 242 1.000 133.427 23.071 8.388 -99.200 -91.000 TRP 247 1.040 121.714 21.910 14.018 -99.200 -91.000 TRP6 247 1.020 121.247 24.052 13.127 -99.200 -91.000 HIS 256 0.900 139.389 27.988 26.332 -99.200 -91.000 TRP 260 1.040 145.698 28.467 25.066 -99.200 -91.000 TRP6 260 1.020 145.574 30.791 24.703 -99.200 -91.000 TYR 279 0.840 133.266 35.945 20.622 -99.200 -91.000 PHE 282 1.000 125.137 26.447 15.407 -99.200 -91.000 PHE 298 1.000 102.663 30.557 -0.118 -99.200 -91.000 HIS 307 0.900 114.777 29.778 -1.879 -99.200 -91.000 TYR 309 0.840 119.306 28.054 1.455 -99.200 -91.000 HIS 311 0.900 125.857 32.455 0.588 -99.200 -91.000 TYR 314 0.840 131.581 29.159 0.077 -99.200 -91.000 HIS 319 0.900 130.395 40.645 0.920 -99.200 -91.000 TRP 320 1.040 129.565 43.399 -4.680 -99.200 -91.000 TRP6 320 1.020 128.192 44.793 -3.381 -99.200 -91.000 PHE 330 1.000 113.922 43.242 -7.203 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ddoG1 MET 1 HA 0.02 -0.03 0.16 -0.75 4.52 3.91 1ddoG1 MET 1 HB2 0.02 -0.08 -0.01 -0.04 2.15 2.04 1ddoG1 MET 1 HB3 -0.01 0.04 -0.00 -0.04 2.03 2.03 1ddoG1 MET 1 HG2 0.08 0.03 -0.10 -0.04 2.63 2.60 1ddoG1 MET 1 HG3 0.16 -0.05 -0.33 -0.04 2.56 2.30 1ddoG1 MET 1 HE3 -0.10 0.01 -0.06 -0.04 2.10 1.90 1ddoG1 ARG 2 H 0.03 0.03 0.11 -0.55 8.46 8.08 1ddoG1 ARG 2 HA 0.03 0.21 0.68 -0.75 4.34 4.50 1ddoG1 ARG 2 HB2 0.01 -0.30 0.16 -0.04 1.90 1.74 1ddoG1 ARG 2 HB3 0.01 0.19 0.15 -0.04 1.80 2.11 1ddoG1 ARG 2 HG2 0.02 0.06 0.03 -0.04 1.67 1.74 1ddoG1 ARG 2 HG3 0.02 -0.10 0.09 -0.04 1.67 1.63 1ddoG1 ARG 2 HD2 0.01 -0.14 0.04 -0.04 3.22 3.09 1ddoG1 ARG 2 HD3 0.01 0.10 0.11 -0.04 3.22 3.40 1ddoG1 VAL 3 H 0.02 1.22 0.56 -0.55 8.24 9.49 1ddoG1 VAL 3 HA 0.04 0.12 0.94 -0.75 4.13 4.48 1ddoG1 VAL 3 HB -0.02 0.01 0.02 -0.04 2.12 2.09 1ddoG1 VAL 3 HG13 -0.05 -0.05 -0.22 -0.04 0.97 0.60 1ddoG1 VAL 3 HG23 0.14 0.04 -0.25 -0.04 0.95 0.84 1ddoG1 VAL 4 H -0.03 0.34 0.15 -0.55 8.24 8.15 1ddoG1 VAL 4 HA -0.18 0.27 1.20 -0.75 4.13 4.66 1ddoG1 VAL 4 HB -0.08 -0.00 0.11 -0.04 2.12 2.11 1ddoG1 VAL 4 HG13 -0.31 -0.05 -0.35 -0.04 0.97 0.22 1ddoG1 VAL 4 HG23 -0.27 0.02 -0.20 -0.04 0.95 0.46 1ddoG1 VAL 5 H -0.15 0.90 0.42 -0.55 8.24 8.86 1ddoG1 VAL 5 HA -0.03 0.14 1.10 -0.75 4.13 4.59 1ddoG1 VAL 5 HB -0.10 0.02 0.16 -0.04 2.12 2.15 1ddoG1 VAL 5 HG13 -0.02 0.01 -0.09 -0.04 0.97 0.82 1ddoG1 VAL 5 HG23 -0.08 0.00 -0.14 -0.04 0.95 0.69 1ddoG1 ILE 6 H 0.05 0.75 0.36 -0.55 8.25 8.86 1ddoG1 ILE 6 HA 0.08 0.28 1.08 -0.75 4.18 4.86 1ddoG1 ILE 6 HB 0.13 -0.16 0.24 -0.04 1.89 2.06 1ddoG1 ILE 6 HG12 0.13 0.04 -0.12 -0.04 1.49 1.50 1ddoG1 ILE 6 HG13 0.11 0.09 -0.12 -0.04 1.21 1.25 1ddoG1 ILE 6 HG23 0.08 -0.02 -0.07 -0.04 0.93 0.88 1ddoG1 ILE 6 HD13 0.20 -0.02 -0.10 -0.04 0.88 0.93 1ddoG1 GLY 7 H 0.03 0.81 0.29 -0.55 8.43 9.01 1ddoG1 GLY 7 HA2 0.01 -0.11 0.47 -0.51 4.01 3.87 1ddoG1 GLY 7 HA3 0.07 0.30 0.85 -0.51 4.01 4.72 1ddoG1 ALA 8 H -0.03 0.13 0.15 -0.55 8.40 8.10 1ddoG1 ALA 8 HA 0.12 0.28 0.94 -0.75 4.34 4.93 1ddoG1 ALA 8 HB3 0.17 0.07 0.04 -0.04 1.41 1.65 1ddoG1 GLY 9 H 0.08 0.07 -0.12 -0.55 8.43 7.92 1ddoG1 GLY 9 HA2 0.10 0.14 0.65 -0.51 4.01 4.39 1ddoG1 GLY 9 HA3 0.10 -0.08 0.35 -0.51 4.01 3.87 1ddoG1 VAL 10 H 0.04 0.03 0.10 -0.55 8.24 7.86 1ddoG1 VAL 10 HA -0.02 0.19 0.21 -0.75 4.13 3.75 1ddoG1 VAL 10 HB 0.02 0.03 0.05 -0.04 2.12 2.18 1ddoG1 VAL 10 HG13 -0.01 -0.03 -0.05 -0.04 0.97 0.85 1ddoG1 VAL 10 HG23 -0.10 0.05 -0.13 -0.04 0.95 0.73 1ddoG1 ILE 11 H 0.01 -0.06 -0.21 -0.55 8.25 7.44 1ddoG1 ILE 11 HA -0.02 0.11 0.15 -0.75 4.18 3.67 1ddoG1 ILE 11 HB 0.05 -0.03 0.08 -0.04 1.89 1.95 1ddoG1 ILE 11 HG12 -0.06 -0.18 0.05 -0.04 1.49 1.26 1ddoG1 ILE 11 HG13 -0.01 -0.04 0.02 -0.04 1.21 1.14 1ddoG1 ILE 11 HG23 -0.01 0.07 -0.12 -0.04 0.93 0.83 1ddoG1 ILE 11 HD13 -0.65 0.03 -0.08 -0.04 0.88 0.14 1ddoG1 GLY 12 H 0.05 -0.05 -0.20 -0.55 8.43 7.68 1ddoG1 GLY 12 HA2 0.01 0.06 0.26 -0.51 4.01 3.83 1ddoG1 GLY 12 HA3 0.03 0.27 0.23 -0.51 4.01 4.03 1ddoG1 LEU 13 H 0.04 0.32 -0.26 -0.55 8.37 7.93 1ddoG1 LEU 13 HA 0.03 0.06 0.22 -0.75 4.35 3.90 1ddoG1 LEU 13 HB2 0.02 0.04 -0.02 -0.04 1.64 1.63 1ddoG1 LEU 13 HB3 0.05 0.01 -0.07 -0.04 1.64 1.58 1ddoG1 LEU 13 HG 0.13 -0.08 -0.12 -0.04 1.64 1.53 1ddoG1 LEU 13 HD13 0.20 -0.02 -0.06 -0.04 0.93 1.01 1ddoG1 LEU 13 HD23 0.21 -0.00 -0.09 -0.04 0.89 0.96 1ddoG1 SER 14 H 0.03 0.54 -0.21 -0.55 8.46 8.28 1ddoG1 SER 14 HA 0.17 0.03 0.19 -0.75 4.49 4.12 1ddoG1 SER 14 HB2 0.01 0.02 -0.12 -0.04 3.95 3.83 1ddoG1 SER 14 HB3 0.37 -0.04 -0.07 -0.04 3.93 4.14 1ddoG1 THR 15 H -0.03 0.56 -0.11 -0.55 8.28 8.15 1ddoG1 THR 15 HA -0.17 -0.04 0.29 -0.75 4.39 3.71 1ddoG1 THR 15 HB -0.06 0.10 0.08 -0.04 4.32 4.40 1ddoG1 THR 15 HG23 -0.11 -0.02 -0.12 -0.04 1.22 0.93 1ddoG1 ALA 16 H -0.05 1.02 -0.12 -0.55 8.40 8.71 1ddoG1 ALA 16 HA -0.09 -0.03 0.26 -0.75 4.34 3.73 1ddoG1 ALA 16 HB3 -0.08 0.00 0.01 -0.04 1.41 1.30 1ddoG1 LEU 17 H -0.01 0.64 -0.09 -0.55 8.37 8.36 1ddoG1 LEU 17 HA -0.02 0.00 0.18 -0.75 4.35 3.76 1ddoG1 LEU 17 HB2 0.05 0.10 0.15 -0.04 1.64 1.90 1ddoG1 LEU 17 HB3 0.14 0.03 0.13 -0.04 1.64 1.90 1ddoG1 LEU 17 HG -0.04 -0.02 -0.04 -0.04 1.64 1.50 1ddoG1 LEU 17 HD13 0.27 -0.02 -0.09 -0.04 0.93 1.04 1ddoG1 LEU 17 HD23 0.03 -0.00 -0.12 -0.04 0.89 0.76 1ddoG1 CYS 18 H -0.05 1.05 -0.01 -0.55 8.50 8.94 1ddoG1 CYS 18 HA -0.02 -0.04 0.34 -0.75 4.58 4.10 1ddoG1 CYS 18 HB2 -0.49 -0.02 -0.03 -0.04 2.97 2.39 1ddoG1 CYS 18 HB3 -0.31 0.04 0.01 -0.04 2.97 2.67 1ddoG1 ILE 19 H -0.12 0.81 -0.13 -0.55 8.25 8.25 1ddoG1 ILE 19 HA -0.16 -0.06 0.33 -0.75 4.18 3.54 1ddoG1 ILE 19 HB -0.18 0.19 0.16 -0.04 1.89 2.02 1ddoG1 ILE 19 HG12 -0.22 -0.06 -0.09 -0.04 1.49 1.08 1ddoG1 ILE 19 HG13 -0.17 0.09 -0.03 -0.04 1.21 1.06 1ddoG1 ILE 19 HG23 -0.53 -0.01 -0.27 -0.04 0.93 0.08 1ddoG1 ILE 19 HD13 -0.34 -0.03 -0.16 -0.04 0.88 0.30 1ddoG1 HIS 20 H 0.02 0.77 -0.04 -0.55 8.41 8.62 1ddoG1 HIS 20 HA -0.01 -0.01 0.18 -0.75 4.63 4.04 1ddoG1 HIS 20 HB2 -0.07 -0.03 -0.00 -0.04 3.26 3.11 1ddoG1 HIS 20 HB3 -0.05 0.05 0.04 -0.04 3.20 3.19 1ddoG1 HIS 20 HD2 -0.06 -0.07 -0.08 -0.04 6.97 6.72 1ddoG1 HIS 20 HE1 -0.56 -0.02 0.02 -0.04 7.75 7.14 1ddoG1 GLU 21 H 0.09 0.75 -0.22 -0.55 8.60 8.67 1ddoG1 GLU 21 HA 0.17 0.01 0.42 -0.75 4.29 4.13 1ddoG1 GLU 21 HB2 0.11 0.22 0.09 -0.04 2.09 2.47 1ddoG1 GLU 21 HB3 0.09 -0.04 0.03 -0.04 1.99 2.03 1ddoG1 GLU 21 HG2 0.13 -0.03 0.00 -0.04 2.34 2.40 1ddoG1 GLU 21 HG3 0.12 0.00 -0.01 -0.04 2.34 2.41 1ddoG1 ARG 22 H -0.11 0.49 -0.09 -0.55 8.46 8.20 1ddoG1 ARG 22 HA -0.08 0.14 0.63 -0.75 4.34 4.27 1ddoG1 ARG 22 HB2 -0.20 -0.06 0.05 -0.04 1.90 1.64 1ddoG1 ARG 22 HB3 -0.60 0.04 0.04 -0.04 1.80 1.25 1ddoG1 ARG 22 HG2 -0.60 0.02 -0.32 -0.04 1.67 0.74 1ddoG1 ARG 22 HG3 -0.15 -0.03 0.12 -0.04 1.67 1.56 1ddoG1 ARG 22 HD2 -0.16 -0.03 -0.03 -0.04 3.22 2.96 1ddoG1 ARG 22 HD3 -0.34 -0.00 -0.08 -0.04 3.22 2.75 1ddoG1 TYR 23 H -0.10 0.73 0.00 -0.55 8.29 8.37 1ddoG1 TYR 23 HA 0.04 0.09 1.03 -0.75 4.56 4.96 1ddoG1 TYR 23 HB2 0.05 0.07 -0.05 -0.04 3.06 3.09 1ddoG1 TYR 23 HB3 0.15 0.00 0.03 -0.04 2.98 3.12 1ddoG1 TYR 23 HD2 0.07 0.01 -0.08 -0.04 7.15 7.11 1ddoG1 TYR 23 HE2 0.21 0.04 -0.09 -0.04 6.85 6.97 1ddoG1 HIS 24 H 0.03 0.42 -0.20 -0.55 8.41 8.11 1ddoG1 HIS 24 HA -0.14 0.12 0.55 -0.75 4.63 4.42 1ddoG1 HIS 24 HB2 -0.71 0.19 0.18 -0.04 3.26 2.88 1ddoG1 HIS 24 HB3 -0.11 -0.06 0.05 -0.04 3.20 3.04 1ddoG1 HIS 24 HD2 -0.20 0.02 0.10 -0.04 6.97 6.84 1ddoG1 HIS 24 HE1 0.06 -0.09 0.05 -0.04 7.75 7.73 1ddoG1 SER 25 H 0.05 0.06 -0.42 -0.55 8.46 7.60 1ddoG1 SER 25 HA -0.05 0.19 0.71 -0.75 4.49 4.59 1ddoG1 SER 25 HB2 0.02 -0.04 -0.02 -0.04 3.95 3.87 1ddoG1 SER 25 HB3 0.04 0.02 0.03 -0.04 3.93 3.98 1ddoG1 VAL 26 H 0.09 0.18 0.01 -0.55 8.24 7.97 1ddoG1 VAL 26 HA 0.03 0.04 0.38 -0.75 4.13 3.83 1ddoG1 VAL 26 HB 0.20 0.05 0.09 -0.04 2.12 2.42 1ddoG1 VAL 26 HG13 0.05 -0.02 0.11 -0.04 0.97 1.08 1ddoG1 VAL 26 HG23 0.08 -0.00 0.06 -0.04 0.95 1.05 1ddoG1 LEU 27 H -0.00 0.26 -1.59 -0.55 8.37 6.49 1ddoG1 LEU 27 HA -0.01 -0.01 0.59 -0.75 4.35 4.17 1ddoG1 LEU 27 HB2 0.05 0.40 0.05 -0.04 1.64 2.10 1ddoG1 LEU 27 HB3 0.02 -0.04 -0.08 -0.04 1.64 1.49 1ddoG1 LEU 27 HG 0.06 -0.11 -0.38 -0.04 1.64 1.16 1ddoG1 LEU 27 HD13 0.07 -0.00 -0.08 -0.04 0.93 0.88 1ddoG1 LEU 27 HD23 -0.06 0.06 0.11 -0.04 0.89 0.96 1ddoG1 GLN 28 H -0.03 0.05 0.04 -0.55 8.47 7.98 1ddoG1 GLN 28 HA -0.08 0.11 0.41 -0.75 4.36 4.05 1ddoG1 GLN 28 HB2 -0.02 -0.01 0.18 -0.04 2.15 2.26 1ddoG1 GLN 28 HB3 -0.03 -0.02 0.05 -0.04 2.02 1.98 1ddoG1 GLN 28 HG2 -0.03 0.03 0.06 -0.04 2.40 2.41 1ddoG1 GLN 28 HG3 -0.02 -0.02 0.08 -0.04 2.39 2.38 1ddoG1 GLN 28 HE21 -0.01 -0.05 0.02 -0.04 6.97 6.89 1ddoG1 GLN 28 HE22 -0.01 0.01 0.02 -0.04 7.69 7.66 1ddoG1 PRO 29 HA -0.01 0.34 1.06 -0.51 4.44 5.33 1ddoG1 PRO 29 HB2 0.02 0.01 0.19 -0.04 2.28 2.46 1ddoG1 PRO 29 HB3 0.01 -0.02 0.04 -0.04 2.02 2.00 1ddoG1 PRO 29 HG2 0.00 0.04 0.04 -0.04 2.03 2.07 1ddoG1 PRO 29 HG3 -0.00 -0.04 0.04 -0.04 2.03 1.99 1ddoG1 PRO 29 HD2 -0.01 0.12 0.04 -0.04 3.68 3.79 1ddoG1 PRO 29 HD3 -0.02 -0.01 0.15 -0.04 3.65 3.74 1ddoG1 LEU 30 H -0.00 0.30 -0.32 -0.55 8.37 7.80 1ddoG1 LEU 30 HA 0.06 0.28 0.50 -0.75 4.35 4.43 1ddoG1 LEU 30 HB2 0.08 0.00 -0.03 -0.04 1.64 1.65 1ddoG1 LEU 30 HB3 0.06 0.01 -0.00 -0.04 1.64 1.67 1ddoG1 LEU 30 HG 0.03 -0.10 -0.28 -0.04 1.64 1.25 1ddoG1 LEU 30 HD13 0.07 0.03 -0.19 -0.04 0.93 0.80 1ddoG1 LEU 30 HD23 0.14 -0.03 -0.19 -0.04 0.89 0.77 1ddoG1 ASP 31 H 0.06 0.87 0.29 -0.55 8.40 9.07 1ddoG1 ASP 31 HA 0.08 0.19 1.20 -0.75 4.63 5.35 1ddoG1 ASP 31 HB2 0.05 0.10 -0.15 -0.04 2.71 2.67 1ddoG1 ASP 31 HB3 0.04 -0.11 0.09 -0.04 2.70 2.69 1ddoG1 VAL 32 H 0.08 0.27 0.18 -0.55 8.24 8.22 1ddoG1 VAL 32 HA -0.02 0.34 1.19 -0.75 4.13 4.89 1ddoG1 VAL 32 HB 0.05 0.02 0.03 -0.04 2.12 2.19 1ddoG1 VAL 32 HG13 -0.08 -0.03 -0.15 -0.04 0.97 0.67 1ddoG1 VAL 32 HG23 0.00 0.01 -0.23 -0.04 0.95 0.69 1ddoG1 LYS 33 H -0.09 0.44 0.39 -0.55 8.42 8.62 1ddoG1 LYS 33 HA 0.02 0.25 1.06 -0.75 4.32 4.89 1ddoG1 LYS 33 HB2 -0.21 -0.02 0.02 -0.04 1.87 1.61 1ddoG1 LYS 33 HB3 0.14 -0.05 -0.07 -0.04 1.79 1.77 1ddoG1 LYS 33 HG2 0.37 0.01 -0.02 -0.04 1.46 1.78 1ddoG1 LYS 33 HG3 0.07 0.04 -0.31 -0.04 1.46 1.22 1ddoG1 LYS 33 HD2 -0.11 -0.00 -0.12 -0.04 1.69 1.42 1ddoG1 LYS 33 HD3 -0.05 -0.06 -0.12 -0.04 1.68 1.41 1ddoG1 LYS 33 HE2 0.16 -0.01 -0.07 -0.04 2.99 3.04 1ddoG1 LYS 33 HE3 0.04 0.05 -0.09 -0.04 2.99 2.96 1ddoG1 VAL 34 H -0.01 0.69 0.36 -0.55 8.24 8.73 1ddoG1 VAL 34 HA -0.12 0.25 1.22 -0.75 4.13 4.72 1ddoG1 VAL 34 HB -0.71 0.00 0.11 -0.04 2.12 1.48 1ddoG1 VAL 34 HG13 -0.01 -0.02 -0.24 -0.04 0.97 0.65 1ddoG1 VAL 34 HG23 -0.41 -0.01 -0.26 -0.04 0.95 0.24 1ddoG1 TYR 35 H 0.05 0.78 0.40 -0.55 8.29 8.97 1ddoG1 TYR 35 HA 0.20 0.33 1.12 -0.75 4.56 5.46 1ddoG1 TYR 35 HB2 0.03 -0.04 0.09 -0.04 3.06 3.10 1ddoG1 TYR 35 HB3 0.03 -0.04 -0.08 -0.04 2.98 2.86 1ddoG1 TYR 35 HD2 0.17 0.05 -0.18 -0.04 7.15 7.15 1ddoG1 TYR 35 HE2 -0.38 0.03 -0.16 -0.04 6.85 6.31 1ddoG1 ALA 36 H 0.12 0.64 0.39 -0.55 8.40 9.01 1ddoG1 ALA 36 HA -0.11 0.01 0.68 -0.75 4.34 4.18 1ddoG1 ALA 36 HB3 -0.62 -0.00 -0.00 -0.04 1.41 0.74 1ddoG1 ASP 37 H -0.19 0.08 0.22 -0.55 8.40 7.96 1ddoG1 ASP 37 HA -0.12 0.12 0.53 -0.75 4.63 4.42 1ddoG1 ASP 37 HB2 -0.16 0.03 0.03 -0.04 2.71 2.57 1ddoG1 ASP 37 HB3 -0.14 0.05 -0.07 -0.04 2.70 2.50 1ddoG1 ARG 38 H -0.33 0.06 -0.05 -0.55 8.46 7.58 1ddoG1 ARG 38 HA -0.09 0.27 0.79 -0.75 4.34 4.56 1ddoG1 ARG 38 HB2 -0.07 -0.18 -0.17 -0.04 1.90 1.44 1ddoG1 ARG 38 HB3 0.06 0.06 -0.22 -0.04 1.80 1.66 1ddoG1 ARG 38 HG2 -0.18 0.20 -0.20 -0.04 1.67 1.45 1ddoG1 ARG 38 HG3 -0.29 -0.14 -0.26 -0.04 1.67 0.94 1ddoG1 ARG 38 HD2 -0.07 -0.17 -0.09 -0.04 3.22 2.85 1ddoG1 ARG 38 HD3 0.04 0.23 -0.04 -0.04 3.22 3.41 1ddoG1 PHE 39 H 0.24 0.36 0.11 -0.55 8.34 8.49 1ddoG1 PHE 39 HA 0.12 0.10 0.68 -0.75 4.62 4.76 1ddoG1 PHE 39 HB2 0.09 0.06 -0.03 -0.04 3.15 3.23 1ddoG1 PHE 39 HB3 0.08 0.10 0.04 -0.04 3.06 3.24 1ddoG1 PHE 39 HD2 0.11 0.01 -0.11 -0.04 7.28 7.25 1ddoG1 PHE 39 HE2 0.25 0.01 -0.21 -0.04 7.38 7.40 1ddoG1 PHE 39 HZ 0.21 0.04 -0.22 -0.04 7.32 7.31 1ddoG1 THR 40 H 0.26 0.22 0.12 -0.55 8.28 8.33 1ddoG1 THR 40 HA 0.12 -0.17 0.42 -0.75 4.39 4.00 1ddoG1 THR 40 HB 0.09 -0.07 0.10 -0.04 4.32 4.41 1ddoG1 THR 40 HG23 0.08 0.04 -0.02 -0.04 1.22 1.29 1ddoG1 PRO 41 HA -0.03 -0.05 0.37 -0.51 4.44 4.22 1ddoG1 PRO 41 HB2 -0.29 0.05 0.15 -0.04 2.28 2.16 1ddoG1 PRO 41 HB3 -0.13 0.04 0.12 -0.04 2.02 2.01 1ddoG1 PRO 41 HG2 -1.16 0.04 -0.12 -0.04 2.03 0.76 1ddoG1 PRO 41 HG3 -0.26 0.06 0.06 -0.04 2.03 1.85 1ddoG1 PRO 41 HD2 0.20 0.11 -0.06 -0.04 3.68 3.89 1ddoG1 PRO 41 HD3 0.03 0.12 0.40 -0.04 3.65 4.16 1ddoG1 PHE 42 H 0.33 0.99 0.39 -0.55 8.34 9.50 1ddoG1 PHE 42 HA 0.08 0.58 2.06 -0.75 4.62 6.58 1ddoG1 PHE 42 HB2 0.06 -0.06 0.10 -0.04 3.15 3.21 1ddoG1 PHE 42 HB3 0.05 -0.03 0.18 -0.04 3.06 3.22 1ddoG1 PHE 42 HD2 0.07 0.09 -0.04 -0.04 7.28 7.35 1ddoG1 PHE 42 HE2 0.04 0.01 -0.02 -0.04 7.38 7.38 1ddoG1 PHE 42 HZ 0.04 0.01 -0.01 -0.04 7.32 7.31 1ddoG1 THR 43 H 0.15 -0.03 -0.38 -0.55 8.28 7.48 1ddoG1 THR 43 HA 0.23 0.25 0.54 -0.75 4.39 4.65 1ddoG1 THR 43 HB 0.17 -0.15 0.10 -0.04 4.32 4.40 1ddoG1 THR 43 HG23 0.14 0.08 -0.27 -0.04 1.22 1.13 1ddoG1 THR 44 H 0.24 0.09 0.15 -0.55 8.28 8.21 1ddoG1 THR 44 HA 0.09 0.23 0.38 -0.75 4.39 4.34 1ddoG1 THR 44 HB 0.06 -0.14 0.13 -0.04 4.32 4.34 1ddoG1 THR 44 HG23 -0.04 0.04 -0.12 -0.04 1.22 1.06 1ddoG1 THR 45 H 0.09 -0.04 -0.04 -0.55 8.28 7.74 1ddoG1 THR 45 HA 0.02 0.07 0.35 -0.75 4.39 4.08 1ddoG1 THR 45 HB 0.07 -0.01 0.08 -0.04 4.32 4.42 1ddoG1 THR 45 HG23 0.04 0.06 -0.15 -0.04 1.22 1.13 1ddoG1 ASP 46 H 0.05 -0.01 -0.51 -0.55 8.40 7.38 1ddoG1 ASP 46 HA -0.01 -0.13 0.15 -0.75 4.63 3.89 1ddoG1 ASP 46 HB2 0.01 0.33 -0.17 -0.04 2.71 2.83 1ddoG1 ASP 46 HB3 -0.05 0.08 0.05 -0.04 2.70 2.74 1ddoG1 VAL 47 H -0.01 0.67 -0.53 -0.55 8.24 7.81 1ddoG1 VAL 47 HA -0.16 0.18 0.78 -0.75 4.13 4.17 1ddoG1 VAL 47 HB -0.02 0.09 0.01 -0.04 2.12 2.15 1ddoG1 VAL 47 HG13 -0.02 -0.04 -0.29 -0.04 0.97 0.59 1ddoG1 VAL 47 HG23 0.01 0.02 -0.17 -0.04 0.95 0.77 1ddoG1 ALA 48 H -0.03 0.36 0.05 -0.55 8.40 8.24 1ddoG1 ALA 48 HA -0.02 0.01 0.47 -0.75 4.34 4.04 1ddoG1 ALA 48 HB3 -0.02 -0.05 0.08 -0.04 1.41 1.38 1ddoG1 ALA 49 H -0.01 0.14 0.19 -0.55 8.40 8.17 1ddoG1 ALA 49 HA -0.02 0.11 0.34 -0.75 4.34 4.02 1ddoG1 ALA 49 HB3 0.01 0.01 0.09 -0.04 1.41 1.47 1ddoG1 GLY 50 H -0.05 -0.03 -0.26 -0.55 8.43 7.54 1ddoG1 GLY 50 HA2 -0.03 -0.06 0.25 -0.51 4.01 3.65 1ddoG1 GLY 50 HA3 -0.04 0.19 0.60 -0.51 4.01 4.25 1ddoG1 LEU 51 H -0.10 -0.03 -0.15 -0.55 8.37 7.55 1ddoG1 LEU 51 HA -0.04 0.29 0.64 -0.75 4.35 4.49 1ddoG1 LEU 51 HB2 -0.18 0.06 -0.09 -0.04 1.64 1.38 1ddoG1 LEU 51 HB3 -0.23 -0.11 -0.02 -0.04 1.64 1.24 1ddoG1 LEU 51 HG -0.32 -0.03 -0.65 -0.04 1.64 0.60 1ddoG1 LEU 51 HD13 -0.20 0.01 -0.05 -0.04 0.93 0.65 1ddoG1 LEU 51 HD23 -0.81 -0.01 -0.19 -0.04 0.89 -0.15 1ddoG1 TRP 52 H 0.17 0.60 0.28 -0.55 7.97 8.47 1ddoG1 TRP 52 HA -0.07 -0.03 0.56 -0.75 4.62 4.32 1ddoG1 TRP 52 HB2 0.01 0.02 0.02 -0.04 3.23 3.24 1ddoG1 TRP 52 HB3 0.06 -0.10 0.24 -0.04 3.23 3.40 1ddoG1 TRP 52 HD1 0.11 -0.03 -0.10 -0.04 7.22 7.16 1ddoG1 TRP 52 HE1 0.21 0.13 0.14 -0.04 10.20 10.63 1ddoG1 TRP 52 HE3 -0.29 0.01 -0.41 -0.04 7.59 6.86 1ddoG1 TRP 52 HZ2 0.07 0.05 -0.23 -0.04 7.44 7.28 1ddoG1 TRP 52 HZ3 -0.63 -0.02 -0.09 -0.04 7.13 6.36 1ddoG1 TRP 52 HH2 -0.21 -0.06 -0.07 -0.04 7.19 6.81 1ddoG1 GLN 53 H -0.63 0.15 0.01 -0.55 8.47 7.46 1ddoG1 GLN 53 HA -0.95 0.07 0.40 -0.75 4.36 3.12 1ddoG1 GLN 53 HB2 -0.41 0.15 -0.08 -0.04 2.15 1.77 1ddoG1 GLN 53 HB3 -0.43 -0.08 -0.20 -0.04 2.02 1.27 1ddoG1 GLN 53 HG2 -0.36 -0.00 -0.26 -0.04 2.40 1.73 1ddoG1 GLN 53 HG3 -1.13 0.06 -0.10 -0.04 2.39 1.17 1ddoG1 GLN 53 HE21 0.07 -0.01 -0.18 -0.04 6.97 6.81 1ddoG1 GLN 53 HE22 -0.30 0.07 -0.09 -0.04 7.69 7.33 1ddoG1 PRO 54 HA -0.34 -0.02 0.45 -0.51 4.44 4.03 1ddoG1 PRO 54 HB2 -0.26 0.20 -0.09 -0.04 2.28 2.09 1ddoG1 PRO 54 HB3 -0.08 -0.04 0.07 -0.04 2.02 1.92 1ddoG1 PRO 54 HG2 -0.69 0.01 0.01 -0.04 2.03 1.32 1ddoG1 PRO 54 HG3 -0.81 0.03 0.01 -0.04 2.03 1.22 1ddoG1 PRO 54 HD2 -2.06 0.13 0.11 -0.04 3.68 1.82 1ddoG1 PRO 54 HD3 -2.52 0.12 0.01 -0.04 3.65 1.22 1ddoG1 TYR 55 H 0.23 0.01 0.08 -0.55 8.29 8.06 1ddoG1 TYR 55 HA 0.19 0.11 0.32 -0.75 4.56 4.43 1ddoG1 TYR 55 HB2 0.08 0.07 0.09 -0.04 3.06 3.26 1ddoG1 TYR 55 HB3 0.19 -0.11 0.16 -0.04 2.98 3.17 1ddoG1 TYR 55 HD2 0.10 -0.02 0.02 -0.04 7.15 7.22 1ddoG1 TYR 55 HE2 0.07 -0.06 -0.08 -0.04 6.85 6.74 1ddoG1 THR 56 H 0.43 0.07 0.12 -0.55 8.28 8.35 1ddoG1 THR 56 HA 0.55 0.14 0.63 -0.75 4.39 4.96 1ddoG1 THR 56 HB 0.52 0.06 0.03 -0.04 4.32 4.90 1ddoG1 THR 56 HG23 0.33 0.00 0.01 -0.04 1.22 1.52 1ddoG1 SER 57 H 0.29 -0.05 -0.10 -0.55 8.46 8.05 1ddoG1 SER 57 HA 0.12 0.12 0.59 -0.75 4.49 4.57 1ddoG1 SER 57 HB2 0.05 0.07 0.00 -0.04 3.95 4.03 1ddoG1 SER 57 HB3 0.09 -0.00 0.03 -0.04 3.93 4.02 1ddoG1 GLU 58 H 0.05 0.10 0.11 -0.55 8.60 8.32 1ddoG1 GLU 58 HA -0.02 0.04 0.31 -0.75 4.29 3.86 1ddoG1 GLU 58 HB2 -0.03 0.01 0.11 -0.04 2.09 2.14 1ddoG1 GLU 58 HB3 -0.05 -0.05 0.05 -0.04 1.99 1.90 1ddoG1 GLU 58 HG2 -0.18 0.13 -0.29 -0.04 2.34 1.95 1ddoG1 GLU 58 HG3 -0.21 -0.01 0.04 -0.04 2.34 2.12 1ddoG1 PRO 59 HA -0.11 0.06 0.59 -0.51 4.44 4.46 1ddoG1 PRO 59 HB2 -0.18 0.02 -0.05 -0.04 2.28 2.03 1ddoG1 PRO 59 HB3 -0.11 0.01 0.02 -0.04 2.02 1.90 1ddoG1 PRO 59 HG2 -0.62 0.02 0.08 -0.04 2.03 1.47 1ddoG1 PRO 59 HG3 -2.06 0.01 0.02 -0.04 2.03 -0.03 1ddoG1 PRO 59 HD2 -0.49 0.14 0.12 -0.04 3.68 3.40 1ddoG1 PRO 59 HD3 -1.20 0.05 0.19 -0.04 3.65 2.65 1ddoG1 SER 60 H -0.09 0.11 0.13 -0.55 8.46 8.07 1ddoG1 SER 60 HA -0.10 0.11 0.37 -0.75 4.49 4.12 1ddoG1 SER 60 HB2 -0.06 0.06 0.08 -0.04 3.95 3.99 1ddoG1 SER 60 HB3 -0.06 -0.08 0.22 -0.04 3.93 3.97 1ddoG1 ASN 61 H -0.06 0.09 0.10 -0.55 8.53 8.11 1ddoG1 ASN 61 HA -0.08 0.09 0.44 -0.75 4.76 4.45 1ddoG1 ASN 61 HB2 -0.02 -0.09 0.16 -0.04 2.88 2.89 1ddoG1 ASN 61 HB3 -0.03 0.05 0.13 -0.04 2.79 2.91 1ddoG1 ASN 61 HD21 -0.03 0.08 0.06 -0.04 7.03 7.09 1ddoG1 ASN 61 HD22 -0.04 0.04 0.06 -0.04 7.74 7.76 1ddoG1 PRO 62 HA -0.17 0.28 0.40 -0.51 4.44 4.44 1ddoG1 PRO 62 HB2 -0.21 0.03 0.03 -0.04 2.28 2.09 1ddoG1 PRO 62 HB3 -0.13 0.12 0.17 -0.04 2.02 2.13 1ddoG1 PRO 62 HG2 -0.27 -0.02 0.11 -0.04 2.03 1.81 1ddoG1 PRO 62 HG3 -0.13 0.14 0.13 -0.04 2.03 2.13 1ddoG1 PRO 62 HD2 -0.25 0.10 -0.42 -0.04 3.68 3.07 1ddoG1 PRO 62 HD3 -0.11 0.19 0.22 -0.04 3.65 3.91 1ddoG1 GLN 63 H -0.55 0.00 0.05 -0.55 8.47 7.42 1ddoG1 GLN 63 HA -0.53 0.05 0.44 -0.75 4.36 3.56 1ddoG1 GLN 63 HB2 -3.23 0.04 -0.08 -0.04 2.15 -1.16 1ddoG1 GLN 63 HB3 -1.15 0.07 0.06 -0.04 2.02 0.96 1ddoG1 GLN 63 HG2 -0.40 0.02 0.08 -0.04 2.40 2.07 1ddoG1 GLN 63 HG3 -0.60 0.00 0.12 -0.04 2.39 1.87 1ddoG1 GLN 63 HE21 0.07 0.06 -0.00 -0.04 6.97 7.06 1ddoG1 GLN 63 HE22 -0.13 -0.02 0.00 -0.04 7.69 7.50 1ddoG1 GLU 64 H -0.42 0.22 -0.59 -0.55 8.60 7.27 1ddoG1 GLU 64 HA 0.30 -0.02 0.26 -0.75 4.29 4.07 1ddoG1 GLU 64 HB2 -0.00 0.01 0.03 -0.04 2.09 2.09 1ddoG1 GLU 64 HB3 -0.07 0.17 0.01 -0.04 1.99 2.05 1ddoG1 GLU 64 HG2 0.07 0.02 -0.10 -0.04 2.34 2.29 1ddoG1 GLU 64 HG3 0.33 -0.08 0.01 -0.04 2.34 2.56 1ddoG1 ALA 65 H -0.13 0.51 -0.29 -0.55 8.40 7.95 1ddoG1 ALA 65 HA 0.32 0.08 0.25 -0.75 4.34 4.24 1ddoG1 ALA 65 HB3 0.02 0.04 0.08 -0.04 1.41 1.50 1ddoG1 ASN 66 H -0.11 0.12 -0.03 -0.55 8.53 7.96 1ddoG1 ASN 66 HA 0.13 0.06 0.39 -0.75 4.76 4.58 1ddoG1 ASN 66 HB2 -0.15 -0.05 0.15 -0.04 2.88 2.79 1ddoG1 ASN 66 HB3 0.07 0.00 0.06 -0.04 2.79 2.89 1ddoG1 ASN 66 HD21 -0.04 0.04 -0.01 -0.04 7.03 6.97 1ddoG1 ASN 66 HD22 -0.07 -0.03 0.00 -0.04 7.74 7.60 1ddoG1 TRP 67 H -0.03 1.94 0.00 -0.55 7.97 9.33 1ddoG1 TRP 67 HA 0.14 -0.06 0.35 -0.75 4.62 4.29 1ddoG1 TRP 67 HB2 0.16 0.10 0.05 -0.04 3.23 3.50 1ddoG1 TRP 67 HB3 0.14 -0.10 0.04 -0.04 3.23 3.27 1ddoG1 TRP 67 HD1 0.07 0.02 -0.14 -0.04 7.22 7.13 1ddoG1 TRP 67 HE1 0.03 0.06 -0.11 -0.04 10.20 10.14 1ddoG1 TRP 67 HE3 0.15 0.02 -0.18 -0.04 7.59 7.54 1ddoG1 TRP 67 HZ2 0.03 0.07 -0.06 -0.04 7.44 7.43 1ddoG1 TRP 67 HZ3 0.06 -0.00 -0.13 -0.04 7.13 7.01 1ddoG1 TRP 67 HH2 0.02 0.10 -0.06 -0.04 7.19 7.21 1ddoG1 ASN 68 H 0.38 0.66 -0.14 -0.55 8.53 8.88 1ddoG1 ASN 68 HA 0.40 0.04 0.43 -0.75 4.76 4.87 1ddoG1 ASN 68 HB2 0.35 0.10 0.26 -0.04 2.88 3.55 1ddoG1 ASN 68 HB3 0.29 -0.04 0.02 -0.04 2.79 3.01 1ddoG1 ASN 68 HD21 0.16 -0.13 -0.05 -0.04 7.03 6.97 1ddoG1 ASN 68 HD22 0.33 -0.02 -0.08 -0.04 7.74 7.93 1ddoG1 GLN 69 H 0.35 0.74 -0.02 -0.55 8.47 9.00 1ddoG1 GLN 69 HA 0.36 0.02 0.39 -0.75 4.36 4.38 1ddoG1 GLN 69 HB2 0.23 0.01 0.12 -0.04 2.15 2.47 1ddoG1 GLN 69 HB3 0.22 0.03 0.15 -0.04 2.02 2.38 1ddoG1 GLN 69 HG2 0.16 -0.02 -0.18 -0.04 2.40 2.32 1ddoG1 GLN 69 HG3 0.14 -0.00 0.09 -0.04 2.39 2.58 1ddoG1 GLN 69 HE21 0.06 0.00 -0.03 -0.04 6.97 6.96 1ddoG1 GLN 69 HE22 0.07 0.04 0.00 -0.04 7.69 7.76 1ddoG1 GLN 70 H 0.31 0.79 0.01 -0.55 8.47 9.04 1ddoG1 GLN 70 HA 0.24 -0.00 0.38 -0.75 4.36 4.22 1ddoG1 GLN 70 HB2 0.33 -0.02 0.08 -0.04 2.15 2.50 1ddoG1 GLN 70 HB3 0.30 -0.04 0.03 -0.04 2.02 2.27 1ddoG1 GLN 70 HG2 0.22 -0.05 0.04 -0.04 2.40 2.56 1ddoG1 GLN 70 HG3 0.28 0.64 0.14 -0.04 2.39 3.41 1ddoG1 GLN 70 HE21 0.23 -0.03 -0.08 -0.04 6.97 7.05 1ddoG1 GLN 70 HE22 0.17 -0.00 -0.05 -0.04 7.69 7.77 1ddoG1 THR 71 H 0.40 0.61 -0.25 -0.55 8.28 8.49 1ddoG1 THR 71 HA 0.29 -0.10 0.32 -0.75 4.39 4.14 1ddoG1 THR 71 HB 0.58 0.38 0.27 -0.04 4.32 5.51 1ddoG1 THR 71 HG23 0.30 -0.04 -0.22 -0.04 1.22 1.21 1ddoG1 PHE 72 H 0.53 0.63 0.03 -0.55 8.34 8.98 1ddoG1 PHE 72 HA -0.42 -0.06 0.30 -0.75 4.62 3.68 1ddoG1 PHE 72 HB2 -0.87 0.01 0.14 -0.04 3.15 2.38 1ddoG1 PHE 72 HB3 -0.26 0.10 0.17 -0.04 3.06 3.03 1ddoG1 PHE 72 HD2 -1.47 -0.02 -0.07 -0.04 7.28 5.68 1ddoG1 PHE 72 HE2 -0.37 -0.06 0.06 -0.04 7.38 6.96 1ddoG1 PHE 72 HZ -0.24 -0.06 0.07 -0.04 7.32 7.05 1ddoG1 ASN 73 H 0.19 0.58 -0.20 -0.55 8.53 8.56 1ddoG1 ASN 73 HA -0.05 0.02 0.42 -0.75 4.76 4.40 1ddoG1 ASN 73 HB2 0.13 0.05 0.14 -0.04 2.88 3.16 1ddoG1 ASN 73 HB3 0.06 -0.05 0.02 -0.04 2.79 2.78 1ddoG1 ASN 73 HD21 0.12 -0.04 -0.06 -0.04 7.03 7.01 1ddoG1 ASN 73 HD22 0.13 -0.04 -0.04 -0.04 7.74 7.74 1ddoG1 TYR 74 H 0.16 0.63 0.02 -0.55 8.29 8.55 1ddoG1 TYR 74 HA -0.13 -0.02 0.30 -0.75 4.56 3.96 1ddoG1 TYR 74 HB2 -0.34 -0.03 0.08 -0.04 3.06 2.73 1ddoG1 TYR 74 HB3 -0.29 0.08 0.16 -0.04 2.98 2.89 1ddoG1 TYR 74 HD2 -0.45 0.02 -0.06 -0.04 7.15 6.62 1ddoG1 TYR 74 HE2 -0.34 -0.01 -0.07 -0.04 6.85 6.38 1ddoG1 LEU 75 H -0.07 0.67 -0.32 -0.55 8.37 8.10 1ddoG1 LEU 75 HA -0.40 -0.02 0.25 -0.75 4.35 3.42 1ddoG1 LEU 75 HB2 -0.38 0.09 0.10 -0.04 1.64 1.41 1ddoG1 LEU 75 HB3 -0.32 -0.08 -0.04 -0.04 1.64 1.15 1ddoG1 LEU 75 HG 0.06 0.22 -0.01 -0.04 1.64 1.86 1ddoG1 LEU 75 HD13 0.07 -0.03 -0.15 -0.04 0.93 0.78 1ddoG1 LEU 75 HD23 -0.26 -0.03 -0.16 -0.04 0.89 0.40 1ddoG1 LEU 76 H -0.51 0.83 0.15 -0.55 8.37 8.29 1ddoG1 LEU 76 HA -0.36 -0.08 0.26 -0.75 4.35 3.42 1ddoG1 LEU 76 HB2 -0.35 0.11 0.20 -0.04 1.64 1.56 1ddoG1 LEU 76 HB3 -0.18 -0.01 -0.05 -0.04 1.64 1.36 1ddoG1 LEU 76 HG -0.63 -0.01 0.03 -0.04 1.64 1.00 1ddoG1 LEU 76 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.86 1ddoG1 LEU 76 HD23 -0.21 -0.02 0.05 -0.04 0.89 0.67 1ddoG1 SER 77 H -0.18 0.75 -0.27 -0.55 8.46 8.21 1ddoG1 SER 77 HA -0.15 -0.03 0.33 -0.75 4.49 3.89 1ddoG1 SER 77 HB2 -0.21 -0.11 0.06 -0.04 3.95 3.65 1ddoG1 SER 77 HB3 -0.13 -0.01 0.05 -0.04 3.93 3.80 1ddoG1 HIS 78 H -0.13 0.83 -0.23 -0.55 8.41 8.33 1ddoG1 HIS 78 HA -0.22 0.06 0.71 -0.75 4.63 4.43 1ddoG1 HIS 78 HB2 -0.41 0.16 0.10 -0.04 3.26 3.08 1ddoG1 HIS 78 HB3 -0.33 -0.22 0.16 -0.04 3.20 2.78 1ddoG1 HIS 78 HD2 -0.27 -0.10 -0.01 -0.04 6.97 6.54 1ddoG1 HIS 78 HE1 -1.78 -0.08 -0.05 -0.04 7.75 5.80 1ddoG1 ILE 79 H -0.15 0.79 -0.26 -0.55 8.25 8.08 1ddoG1 ILE 79 HA -0.12 -0.05 0.59 -0.75 4.18 3.85 1ddoG1 ILE 79 HB -0.14 0.29 0.30 -0.04 1.89 2.30 1ddoG1 ILE 79 HG12 -0.21 0.08 -0.07 -0.04 1.49 1.25 1ddoG1 ILE 79 HG13 -0.18 -0.06 -0.02 -0.04 1.21 0.91 1ddoG1 ILE 79 HG23 -0.09 -0.03 -0.05 -0.04 0.93 0.71 1ddoG1 ILE 79 HD13 -0.15 -0.03 -0.11 -0.04 0.88 0.56 1ddoG1 GLY 80 H -0.08 0.23 0.24 -0.55 8.43 8.27 1ddoG1 GLY 80 HA2 -0.05 -0.03 0.32 -0.51 4.01 3.73 1ddoG1 GLY 80 HA3 -0.06 0.20 0.74 -0.51 4.01 4.37 1ddoG1 SER 81 H -0.08 0.38 -0.13 -0.55 8.46 8.08 1ddoG1 SER 81 HA -0.04 0.14 0.58 -0.75 4.49 4.42 1ddoG1 SER 81 HB2 -0.06 0.09 0.16 -0.04 3.95 4.10 1ddoG1 SER 81 HB3 -0.06 0.29 0.29 -0.04 3.93 4.41 1ddoG1 PRO 82 HA -0.03 0.14 0.58 -0.51 4.44 4.62 1ddoG1 PRO 82 HB2 0.00 0.01 -0.02 -0.04 2.28 2.23 1ddoG1 PRO 82 HB3 -0.01 0.04 0.15 -0.04 2.02 2.17 1ddoG1 PRO 82 HG2 0.00 0.02 0.07 -0.04 2.03 2.09 1ddoG1 PRO 82 HG3 -0.01 0.07 0.11 -0.04 2.03 2.16 1ddoG1 PRO 82 HD2 -0.01 0.06 0.27 -0.04 3.68 3.96 1ddoG1 PRO 82 HD3 -0.02 0.27 0.28 -0.04 3.65 4.13 1ddoG1 ASN 83 H -0.03 0.05 -0.43 -0.55 8.53 7.57 1ddoG1 ASN 83 HA -0.01 0.29 1.17 -0.75 4.76 5.45 1ddoG1 ASN 83 HB2 0.02 0.04 0.01 -0.04 2.88 2.91 1ddoG1 ASN 83 HB3 0.05 -0.01 -0.01 -0.04 2.79 2.79 1ddoG1 ASN 83 HD21 0.05 0.04 -0.07 -0.04 7.03 7.02 1ddoG1 ASN 83 HD22 0.06 0.02 -0.02 -0.04 7.74 7.76 1ddoG1 ALA 84 H -0.10 0.25 -0.04 -0.55 8.40 7.96 1ddoG1 ALA 84 HA -0.28 0.03 0.36 -0.75 4.34 3.69 1ddoG1 ALA 84 HB3 -0.14 0.11 0.10 -0.04 1.41 1.44 1ddoG1 ALA 85 H -0.09 0.15 -0.34 -0.55 8.40 7.57 1ddoG1 ALA 85 HA -0.12 0.27 0.56 -0.75 4.34 4.29 1ddoG1 ALA 85 HB3 -0.06 0.02 0.06 -0.04 1.41 1.39 1ddoG1 ASN 86 H -0.08 0.35 -0.15 -0.55 8.53 8.11 1ddoG1 ASN 86 HA -0.01 0.05 0.53 -0.75 4.76 4.58 1ddoG1 ASN 86 HB2 0.01 0.12 0.21 -0.04 2.88 3.17 1ddoG1 ASN 86 HB3 0.09 -0.04 0.05 -0.04 2.79 2.85 1ddoG1 ASN 86 HD21 0.01 -0.00 0.06 -0.04 7.03 7.05 1ddoG1 ASN 86 HD22 0.02 0.01 0.14 -0.04 7.74 7.87 1ddoG1 MET 87 H -0.25 0.38 -0.39 -0.55 8.47 7.66 1ddoG1 MET 87 HA -0.60 0.04 0.49 -0.75 4.52 3.69 1ddoG1 MET 87 HB2 -0.74 -0.03 -0.15 -0.04 2.15 1.19 1ddoG1 MET 87 HB3 -0.58 0.13 0.05 -0.04 2.03 1.58 1ddoG1 MET 87 HG2 -1.02 -0.04 0.02 -0.04 2.63 1.55 1ddoG1 MET 87 HG3 -3.07 -0.02 -0.01 -0.04 2.56 -0.58 1ddoG1 MET 87 HE3 -1.31 -0.00 -0.06 -0.04 2.10 0.69 1ddoG1 GLY 88 H -0.15 0.33 -0.81 -0.55 8.43 7.26 1ddoG1 GLY 88 HA2 -0.09 0.05 0.30 -0.51 4.01 3.76 1ddoG1 GLY 88 HA3 -0.09 -0.06 0.61 -0.51 4.01 3.97 1ddoG1 LEU 89 H -0.23 0.74 0.13 -0.55 8.37 8.47 1ddoG1 LEU 89 HA -0.19 0.54 1.14 -0.75 4.35 5.08 1ddoG1 LEU 89 HB2 -0.36 -0.02 0.02 -0.04 1.64 1.24 1ddoG1 LEU 89 HB3 -0.24 -0.10 -0.13 -0.04 1.64 1.13 1ddoG1 LEU 89 HG -0.40 -0.06 -0.10 -0.04 1.64 1.05 1ddoG1 LEU 89 HD13 -0.33 -0.02 -0.14 -0.04 0.93 0.40 1ddoG1 LEU 89 HD23 -0.22 0.09 -0.07 -0.04 0.89 0.65 1ddoG1 THR 90 H -0.12 0.37 0.32 -0.55 8.28 8.31 1ddoG1 THR 90 HA -0.11 0.05 0.35 -0.75 4.39 3.93 1ddoG1 THR 90 HB -0.05 0.16 0.05 -0.04 4.32 4.44 1ddoG1 THR 90 HG23 -0.07 0.03 0.08 -0.04 1.22 1.22 1ddoG1 PRO 91 HA -0.04 0.26 0.69 -0.51 4.44 4.84 1ddoG1 PRO 91 HB2 -0.02 -0.01 0.04 -0.04 2.28 2.24 1ddoG1 PRO 91 HB3 -0.02 0.04 0.12 -0.04 2.02 2.11 1ddoG1 PRO 91 HG2 -0.06 0.03 0.06 -0.04 2.03 2.03 1ddoG1 PRO 91 HG3 -0.09 0.03 0.03 -0.04 2.03 1.96 1ddoG1 PRO 91 HD2 -0.05 0.11 0.21 -0.04 3.68 3.90 1ddoG1 PRO 91 HD3 -0.09 0.08 0.16 -0.04 3.65 3.76 1ddoG1 VAL 92 H 0.04 0.65 0.37 -0.55 8.24 8.75 1ddoG1 VAL 92 HA 0.01 0.22 0.84 -0.75 4.13 4.45 1ddoG1 VAL 92 HB 0.25 -0.12 -0.16 -0.04 2.12 2.04 1ddoG1 VAL 92 HG13 0.10 0.07 0.04 -0.04 0.97 1.13 1ddoG1 VAL 92 HG23 0.06 0.02 -0.26 -0.04 0.95 0.72 1ddoG1 SER 93 H -0.09 0.27 0.28 -0.55 8.46 8.37 1ddoG1 SER 93 HA -0.24 0.23 1.26 -0.75 4.49 4.99 1ddoG1 SER 93 HB2 -0.05 -0.01 0.10 -0.04 3.95 3.95 1ddoG1 SER 93 HB3 -0.29 0.02 0.09 -0.04 3.93 3.71 1ddoG1 GLY 94 H -1.22 0.59 0.42 -0.55 8.43 7.68 1ddoG1 GLY 94 HA2 -0.96 0.03 0.49 -0.51 4.01 3.06 1ddoG1 GLY 94 HA3 -2.60 0.07 0.48 -0.51 4.01 1.46 1ddoG1 TYR 95 H -0.18 0.57 0.37 -0.55 8.29 8.50 1ddoG1 TYR 95 HA -0.09 0.31 1.04 -0.75 4.56 5.07 1ddoG1 TYR 95 HB2 -0.26 -0.05 0.17 -0.04 3.06 2.88 1ddoG1 TYR 95 HB3 -0.33 0.01 -0.03 -0.04 2.98 2.59 1ddoG1 TYR 95 HD2 0.01 0.10 -0.01 -0.04 7.15 7.21 1ddoG1 TYR 95 HE2 0.21 -0.03 -0.07 -0.04 6.85 6.92 1ddoG1 ASN 96 H 0.08 0.54 0.28 -0.55 8.53 8.88 1ddoG1 ASN 96 HA -0.06 0.29 0.93 -0.75 4.76 5.16 1ddoG1 ASN 96 HB2 0.16 -0.10 0.18 -0.04 2.88 3.08 1ddoG1 ASN 96 HB3 -0.52 0.01 0.04 -0.04 2.79 2.27 1ddoG1 ASN 96 HD21 0.22 -0.02 -0.09 -0.04 7.03 7.09 1ddoG1 ASN 96 HD22 0.51 0.07 -0.01 -0.04 7.74 8.28 1ddoG1 LEU 97 H -0.41 0.49 0.17 -0.55 8.37 8.07 1ddoG1 LEU 97 HA -0.27 0.17 1.04 -0.75 4.35 4.54 1ddoG1 LEU 97 HB2 -1.02 -0.08 0.04 -0.04 1.64 0.54 1ddoG1 LEU 97 HB3 -0.61 0.03 0.03 -0.04 1.64 1.06 1ddoG1 LEU 97 HG -0.58 -0.07 -0.22 -0.04 1.64 0.73 1ddoG1 LEU 97 HD13 -1.10 0.02 -0.09 -0.04 0.93 -0.28 1ddoG1 LEU 97 HD23 -0.56 0.03 -0.16 -0.04 0.89 0.16 1ddoG1 PHE 98 H 0.18 0.73 0.52 -0.55 8.34 9.22 1ddoG1 PHE 98 HA 0.16 0.26 1.03 -0.75 4.62 5.32 1ddoG1 PHE 98 HB2 0.13 0.03 -0.04 -0.04 3.15 3.22 1ddoG1 PHE 98 HB3 -0.00 -0.07 0.16 -0.04 3.06 3.11 1ddoG1 PHE 98 HD2 -0.21 -0.02 -0.09 -0.04 7.28 6.92 1ddoG1 PHE 98 HE2 -1.66 -0.05 -0.10 -0.04 7.38 5.52 1ddoG1 PHE 98 HZ -1.33 -0.02 -0.11 -0.04 7.32 5.81 1ddoG1 ARG 99 H 0.26 0.21 0.28 -0.55 8.46 8.66 1ddoG1 ARG 99 HA 0.06 0.15 0.87 -0.75 4.34 4.67 1ddoG1 ARG 99 HB2 0.06 -0.01 0.22 -0.04 1.90 2.13 1ddoG1 ARG 99 HB3 0.02 -0.03 0.13 -0.04 1.80 1.89 1ddoG1 ARG 99 HG2 -0.08 -0.01 0.16 -0.04 1.67 1.69 1ddoG1 ARG 99 HG3 -0.23 0.20 0.20 -0.04 1.67 1.80 1ddoG1 ARG 99 HD2 -0.18 -0.04 0.02 -0.04 3.22 2.98 1ddoG1 ARG 99 HD3 -0.08 -0.10 0.08 -0.04 3.22 3.08 1ddoG1 GLU 100 H 0.15 0.22 -0.07 -0.55 8.60 8.35 1ddoG1 GLU 100 HA 0.03 0.10 0.45 -0.75 4.29 4.12 1ddoG1 GLU 100 HB2 -0.04 -0.01 0.11 -0.04 2.09 2.11 1ddoG1 GLU 100 HB3 0.00 0.06 -0.35 -0.04 1.99 1.66 1ddoG1 GLU 100 HG2 -0.04 -0.17 -0.13 -0.04 2.34 1.95 1ddoG1 GLU 100 HG3 -0.15 0.41 -0.50 -0.04 2.34 2.06 1ddoG1 ALA 101 H -0.14 0.12 0.10 -0.55 8.40 7.92 1ddoG1 ALA 101 HA -1.73 0.01 0.36 -0.75 4.34 2.23 1ddoG1 ALA 101 HB3 -0.25 0.01 0.08 -0.04 1.41 1.21 1ddoG1 VAL 102 H -1.24 0.21 0.18 -0.55 8.24 6.85 1ddoG1 VAL 102 HA -0.29 0.13 0.74 -0.75 4.13 3.96 1ddoG1 VAL 102 HB -1.00 -0.06 -0.03 -0.04 2.12 0.99 1ddoG1 VAL 102 HG13 -0.36 0.02 -0.26 -0.04 0.97 0.33 1ddoG1 VAL 102 HG23 -0.50 0.03 -0.20 -0.04 0.95 0.23 1ddoG1 PRO 103 HA -0.01 -0.01 0.38 -0.51 4.44 4.29 1ddoG1 PRO 103 HB2 -0.05 0.13 -0.02 -0.04 2.28 2.30 1ddoG1 PRO 103 HB3 -0.05 -0.01 0.09 -0.04 2.02 2.01 1ddoG1 PRO 103 HG2 -0.03 0.06 0.01 -0.04 2.03 2.03 1ddoG1 PRO 103 HG3 -0.05 0.01 0.06 -0.04 2.03 2.01 1ddoG1 PRO 103 HD2 -0.13 0.10 0.17 -0.04 3.68 3.77 1ddoG1 PRO 103 HD3 -0.11 0.13 0.16 -0.04 3.65 3.79 1ddoG1 ASP 104 H -0.07 0.01 0.16 -0.55 8.40 7.96 1ddoG1 ASP 104 HA -0.44 0.10 0.38 -0.75 4.63 3.93 1ddoG1 ASP 104 HB2 -0.29 -0.05 0.08 -0.04 2.71 2.40 1ddoG1 ASP 104 HB3 -0.74 0.07 0.04 -0.04 2.70 2.04 1ddoG1 PRO 105 HA -0.52 0.27 0.53 -0.51 4.44 4.22 1ddoG1 PRO 105 HB2 -3.55 -0.16 -0.03 -0.04 2.28 -1.49 1ddoG1 PRO 105 HB3 -1.27 0.12 0.10 -0.04 2.02 0.93 1ddoG1 PRO 105 HG2 -2.18 -0.09 0.04 -0.04 2.03 -0.24 1ddoG1 PRO 105 HG3 -2.48 0.10 0.01 -0.04 2.03 -0.37 1ddoG1 PRO 105 HD2 -2.02 0.06 0.20 -0.04 3.68 1.88 1ddoG1 PRO 105 HD3 -3.07 0.21 0.15 -0.04 3.65 0.89 1ddoG1 TYR 106 H -0.20 0.26 0.09 -0.55 8.29 7.88 1ddoG1 TYR 106 HA -0.25 0.12 0.38 -0.75 4.56 4.05 1ddoG1 TYR 106 HB2 -0.06 0.01 0.09 -0.04 3.06 3.06 1ddoG1 TYR 106 HB3 -0.09 0.01 0.10 -0.04 2.98 2.97 1ddoG1 TYR 106 HD2 0.07 0.01 -0.21 -0.04 7.15 6.98 1ddoG1 TYR 106 HE2 0.18 0.05 -0.10 -0.04 6.85 6.94 1ddoG1 TRP 107 H -1.31 0.13 -0.32 -0.55 7.97 5.91 1ddoG1 TRP 107 HA -0.19 0.16 0.66 -0.75 4.62 4.50 1ddoG1 TRP 107 HB2 0.02 -0.01 0.07 -0.04 3.23 3.27 1ddoG1 TRP 107 HB3 -0.38 0.01 0.02 -0.04 3.23 2.85 1ddoG1 TRP 107 HD1 -1.24 -0.06 -0.07 -0.04 7.22 5.82 1ddoG1 TRP 107 HE1 -0.07 0.64 -0.08 -0.04 10.20 10.64 1ddoG1 TRP 107 HE3 -0.03 -0.07 -0.36 -0.04 7.59 7.09 1ddoG1 TRP 107 HZ2 0.33 0.01 -0.14 -0.04 7.44 7.60 1ddoG1 TRP 107 HZ3 0.25 0.02 -0.13 -0.04 7.13 7.22 1ddoG1 TRP 107 HH2 0.54 0.00 -0.11 -0.04 7.19 7.58 1ddoG1 LYS 108 H -0.77 0.54 -0.60 -0.55 8.42 7.03 1ddoG1 LYS 108 HA -0.79 -0.00 0.22 -0.75 4.32 3.00 1ddoG1 LYS 108 HB2 -2.00 -0.04 0.06 -0.04 1.87 -0.16 1ddoG1 LYS 108 HB3 -1.32 0.19 0.10 -0.04 1.79 0.72 1ddoG1 LYS 108 HG2 -0.42 0.02 -0.05 -0.04 1.46 0.97 1ddoG1 LYS 108 HG3 -0.35 0.03 -0.32 -0.04 1.46 0.78 1ddoG1 LYS 108 HD2 -0.24 -0.02 -0.06 -0.04 1.69 1.33 1ddoG1 LYS 108 HD3 -0.48 -0.02 -0.06 -0.04 1.68 1.08 1ddoG1 LYS 108 HE2 -0.65 -0.00 -0.06 -0.04 2.99 2.24 1ddoG1 LYS 108 HE3 -0.33 0.03 -0.07 -0.04 2.99 2.58 1ddoG1 ASP 109 H -0.16 0.11 -0.48 -0.55 8.40 7.33 1ddoG1 ASP 109 HA -0.05 0.26 0.93 -0.75 4.63 5.02 1ddoG1 ASP 109 HB2 -0.05 -0.01 0.01 -0.04 2.71 2.61 1ddoG1 ASP 109 HB3 -0.03 0.01 0.13 -0.04 2.70 2.77 1ddoG1 MET 110 H 0.00 0.67 -0.05 -0.55 8.47 8.54 1ddoG1 MET 110 HA -0.13 0.06 0.68 -0.75 4.52 4.38 1ddoG1 MET 110 HB2 0.10 0.07 0.21 -0.04 2.15 2.49 1ddoG1 MET 110 HB3 -0.41 -0.03 -0.01 -0.04 2.03 1.54 1ddoG1 MET 110 HG2 0.08 -0.03 0.06 -0.04 2.63 2.69 1ddoG1 MET 110 HG3 0.06 -0.01 -0.01 -0.04 2.56 2.56 1ddoG1 MET 110 HE3 0.32 -0.02 0.01 -0.04 2.10 2.36 1ddoG1 VAL 111 H -0.06 0.20 -0.10 -0.55 8.24 7.73 1ddoG1 VAL 111 HA -0.85 0.09 0.66 -0.75 4.13 3.27 1ddoG1 VAL 111 HB 0.04 0.26 0.18 -0.04 2.12 2.55 1ddoG1 VAL 111 HG13 -0.05 -0.02 -0.03 -0.04 0.97 0.83 1ddoG1 VAL 111 HG23 0.32 -0.02 -0.14 -0.04 0.95 1.07 1ddoG1 LEU 112 H 0.06 0.36 0.24 -0.55 8.37 8.49 1ddoG1 LEU 112 HA 0.05 0.13 0.77 -0.75 4.35 4.54 1ddoG1 LEU 112 HB2 0.08 -0.05 0.14 -0.04 1.64 1.77 1ddoG1 LEU 112 HB3 0.06 -0.01 0.03 -0.04 1.64 1.69 1ddoG1 LEU 112 HG 0.22 -0.00 0.03 -0.04 1.64 1.85 1ddoG1 LEU 112 HD13 0.04 -0.00 -0.02 -0.04 0.93 0.91 1ddoG1 LEU 112 HD23 0.08 0.02 -0.06 -0.04 0.89 0.89 1ddoG1 GLY 113 H 0.07 0.18 0.20 -0.55 8.43 8.33 1ddoG1 GLY 113 HA2 0.07 0.02 0.34 -0.51 4.01 3.94 1ddoG1 GLY 113 HA3 0.10 0.01 0.42 -0.51 4.01 4.04 1ddoG1 PHE 114 H 0.19 0.13 -0.10 -0.55 8.34 8.01 1ddoG1 PHE 114 HA 0.07 0.18 0.48 -0.75 4.62 4.60 1ddoG1 PHE 114 HB2 -0.03 0.17 0.18 -0.04 3.15 3.43 1ddoG1 PHE 114 HB3 -0.08 -0.06 0.10 -0.04 3.06 2.98 1ddoG1 PHE 114 HD2 -0.10 -0.01 -0.17 -0.04 7.28 6.97 1ddoG1 PHE 114 HE2 -0.70 -0.04 -0.06 -0.04 7.38 6.54 1ddoG1 PHE 114 HZ -2.37 -0.01 -0.02 -0.04 7.32 4.88 1ddoG1 ARG 115 H -0.85 0.39 0.47 -0.55 8.46 7.91 1ddoG1 ARG 115 HA -0.07 -0.01 0.52 -0.75 4.34 4.03 1ddoG1 ARG 115 HB2 -0.03 -0.10 0.18 -0.04 1.90 1.91 1ddoG1 ARG 115 HB3 -0.02 0.25 -0.27 -0.04 1.80 1.72 1ddoG1 ARG 115 HG2 0.02 0.11 -0.07 -0.04 1.67 1.69 1ddoG1 ARG 115 HG3 -0.04 -0.05 -0.34 -0.04 1.67 1.20 1ddoG1 ARG 115 HD2 -0.07 0.02 -0.04 -0.04 3.22 3.09 1ddoG1 ARG 115 HD3 -0.07 -0.01 -0.03 -0.04 3.22 3.07 1ddoG1 LYS 116 H -0.03 0.10 0.20 -0.55 8.42 8.14 1ddoG1 LYS 116 HA 0.05 0.16 0.92 -0.75 4.32 4.70 1ddoG1 LYS 116 HB2 0.00 -0.05 0.15 -0.04 1.87 1.94 1ddoG1 LYS 116 HB3 -0.08 0.09 0.19 -0.04 1.79 1.94 1ddoG1 LYS 116 HG2 0.21 0.04 0.07 -0.04 1.46 1.74 1ddoG1 LYS 116 HG3 0.11 -0.07 0.07 -0.04 1.46 1.53 1ddoG1 LYS 116 HD2 0.08 -0.01 0.06 -0.04 1.69 1.77 1ddoG1 LYS 116 HD3 0.13 0.01 0.06 -0.04 1.68 1.84 1ddoG1 LYS 116 HE2 0.25 0.02 0.03 -0.04 2.99 3.25 1ddoG1 LYS 116 HE3 0.12 -0.01 0.03 -0.04 2.99 3.09 1ddoG1 LEU 117 H -0.00 0.54 0.20 -0.55 8.37 8.56 1ddoG1 LEU 117 HA 0.05 0.03 0.38 -0.75 4.35 4.06 1ddoG1 LEU 117 HB2 0.03 -0.03 -0.13 -0.04 1.64 1.47 1ddoG1 LEU 117 HB3 0.13 -0.01 -0.08 -0.04 1.64 1.63 1ddoG1 LEU 117 HG 0.13 -0.06 -0.50 -0.04 1.64 1.16 1ddoG1 LEU 117 HD13 0.11 0.01 -0.21 -0.04 0.93 0.80 1ddoG1 LEU 117 HD23 0.35 0.02 -0.23 -0.04 0.89 1.00 1ddoG1 THR 118 H 0.03 0.06 0.16 -0.55 8.28 7.98 1ddoG1 THR 118 HA 0.01 0.20 0.57 -0.75 4.39 4.42 1ddoG1 THR 118 HB 0.00 0.06 0.14 -0.04 4.32 4.48 1ddoG1 THR 118 HG23 -0.01 0.04 0.08 -0.04 1.22 1.29 1ddoG1 PRO 119 HA 0.05 0.17 0.36 -0.51 4.44 4.51 1ddoG1 PRO 119 HB2 0.02 0.03 0.04 -0.04 2.28 2.33 1ddoG1 PRO 119 HB3 0.03 0.10 0.09 -0.04 2.02 2.20 1ddoG1 PRO 119 HG2 0.02 0.06 0.11 -0.04 2.03 2.18 1ddoG1 PRO 119 HG3 0.03 0.11 0.12 -0.04 2.03 2.25 1ddoG1 PRO 119 HD2 0.01 0.03 0.20 -0.04 3.68 3.88 1ddoG1 PRO 119 HD3 0.02 0.18 0.27 -0.04 3.65 4.08 1ddoG1 ARG 120 H 0.02 0.14 -0.07 -0.55 8.46 7.99 1ddoG1 ARG 120 HA 0.01 0.11 0.29 -0.75 4.34 3.99 1ddoG1 ARG 120 HB2 0.00 -0.06 0.01 -0.04 1.90 1.81 1ddoG1 ARG 120 HB3 -0.01 0.07 -0.07 -0.04 1.80 1.76 1ddoG1 ARG 120 HG2 -0.00 0.02 0.03 -0.04 1.67 1.69 1ddoG1 ARG 120 HG3 -0.00 -0.03 0.05 -0.04 1.67 1.65 1ddoG1 ARG 120 HD2 -0.01 0.04 -0.02 -0.04 3.22 3.19 1ddoG1 ARG 120 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.18 1ddoG1 GLU 121 H 0.04 0.01 -0.48 -0.55 8.60 7.63 1ddoG1 GLU 121 HA 0.05 0.08 0.39 -0.75 4.29 4.06 1ddoG1 GLU 121 HB2 0.12 0.17 0.10 -0.04 2.09 2.44 1ddoG1 GLU 121 HB3 0.27 0.04 -0.04 -0.04 1.99 2.22 1ddoG1 GLU 121 HG2 0.08 0.06 -0.02 -0.04 2.34 2.42 1ddoG1 GLU 121 HG3 0.04 -0.12 0.01 -0.04 2.34 2.23 1ddoG1 LEU 122 H 0.10 0.50 -0.10 -0.55 8.37 8.32 1ddoG1 LEU 122 HA 0.27 -0.03 0.25 -0.75 4.35 4.09 1ddoG1 LEU 122 HB2 0.08 -0.01 0.10 -0.04 1.64 1.77 1ddoG1 LEU 122 HB3 0.12 0.10 -0.12 -0.04 1.64 1.69 1ddoG1 LEU 122 HG 0.10 0.02 -0.20 -0.04 1.64 1.51 1ddoG1 LEU 122 HD13 0.05 0.00 -0.28 -0.04 0.93 0.66 1ddoG1 LEU 122 HD23 0.11 -0.03 -0.34 -0.04 0.89 0.58 1ddoG1 ASP 123 H 0.05 0.64 -0.30 -0.55 8.40 8.24 1ddoG1 ASP 123 HA 0.03 0.04 0.40 -0.75 4.63 4.34 1ddoG1 ASP 123 HB2 -0.01 0.14 0.12 -0.04 2.71 2.93 1ddoG1 ASP 123 HB3 -0.02 -0.06 0.01 -0.04 2.70 2.58 1ddoG1 MET 124 H -0.10 0.74 -0.45 -0.55 8.47 8.11 1ddoG1 MET 124 HA -0.31 -0.03 0.35 -0.75 4.52 3.78 1ddoG1 MET 124 HB2 -0.78 0.22 0.19 -0.04 2.15 1.74 1ddoG1 MET 124 HB3 -1.25 -0.08 0.04 -0.04 2.03 0.70 1ddoG1 MET 124 HG2 -0.28 -0.05 0.06 -0.04 2.63 2.32 1ddoG1 MET 124 HG3 -0.20 0.03 0.04 -0.04 2.56 2.39 1ddoG1 MET 124 HE3 -0.04 0.01 0.07 -0.04 2.10 2.10 1ddoG1 PHE 125 H 0.06 0.53 -0.49 -0.55 8.34 7.89 1ddoG1 PHE 125 HA 0.00 0.13 0.74 -0.75 4.62 4.74 1ddoG1 PHE 125 HB2 0.03 -0.05 0.13 -0.04 3.15 3.22 1ddoG1 PHE 125 HB3 -0.00 -0.05 0.05 -0.04 3.06 3.02 1ddoG1 PHE 125 HD2 -0.11 0.10 -0.00 -0.04 7.28 7.23 1ddoG1 PHE 125 HE2 -0.34 -0.02 -0.09 -0.04 7.38 6.88 1ddoG1 PHE 125 HZ -1.44 -0.05 -0.06 -0.04 7.32 5.73 1ddoG1 PRO 126 HA 0.09 0.27 0.66 -0.51 4.44 4.95 1ddoG1 PRO 126 HB2 0.04 -0.03 0.01 -0.04 2.28 2.25 1ddoG1 PRO 126 HB3 0.03 -0.02 0.10 -0.04 2.02 2.08 1ddoG1 PRO 126 HG2 0.00 -0.01 0.05 -0.04 2.03 2.03 1ddoG1 PRO 126 HG3 0.00 0.15 -0.04 -0.04 2.03 2.10 1ddoG1 PRO 126 HD2 0.06 0.08 0.22 -0.04 3.68 4.00 1ddoG1 PRO 126 HD3 -0.02 0.37 -0.10 -0.04 3.65 3.87 1ddoG1 ASP 127 H 0.16 0.12 -0.05 -0.55 8.40 8.09 1ddoG1 ASP 127 HA -0.05 0.17 0.84 -0.75 4.63 4.84 1ddoG1 ASP 127 HB2 -0.15 -0.01 -0.03 -0.04 2.71 2.49 1ddoG1 ASP 127 HB3 -0.17 -0.04 0.14 -0.04 2.70 2.58 1ddoG1 TYR 128 H 0.27 0.22 -0.34 -0.55 8.29 7.89 1ddoG1 TYR 128 HA 0.05 0.13 0.89 -0.75 4.56 4.88 1ddoG1 TYR 128 HB2 -0.01 0.04 -0.01 -0.04 3.06 3.05 1ddoG1 TYR 128 HB3 0.02 0.14 0.20 -0.04 2.98 3.30 1ddoG1 TYR 128 HD2 0.02 -0.06 -0.37 -0.04 7.15 6.70 1ddoG1 TYR 128 HE2 -0.02 -0.04 -0.15 -0.04 6.85 6.61 1ddoG1 ARG 129 H 0.22 0.31 0.35 -0.55 8.46 8.78 1ddoG1 ARG 129 HA 0.12 0.25 0.82 -0.75 4.34 4.77 1ddoG1 ARG 129 HB2 0.14 -0.06 -0.25 -0.04 1.90 1.69 1ddoG1 ARG 129 HB3 0.12 -0.07 -0.08 -0.04 1.80 1.73 1ddoG1 ARG 129 HG2 0.05 0.02 -0.13 -0.04 1.67 1.57 1ddoG1 ARG 129 HG3 0.03 0.03 -0.22 -0.04 1.67 1.48 1ddoG1 ARG 129 HD2 0.04 0.31 0.03 -0.04 3.22 3.56 1ddoG1 ARG 129 HD3 0.05 -0.11 -0.02 -0.04 3.22 3.10 1ddoG1 TYR 130 H 0.29 0.40 0.27 -0.55 8.29 8.69 1ddoG1 TYR 130 HA 0.10 0.23 0.88 -0.75 4.56 5.02 1ddoG1 TYR 130 HB2 0.07 0.03 -0.39 -0.04 3.06 2.72 1ddoG1 TYR 130 HB3 0.10 -0.04 -0.38 -0.04 2.98 2.62 1ddoG1 TYR 130 HD2 0.05 0.02 -0.22 -0.04 7.15 6.96 1ddoG1 TYR 130 HE2 0.11 0.05 0.01 -0.04 6.85 6.98 1ddoG1 GLY 131 H -0.70 0.24 0.26 -0.55 8.43 7.68 1ddoG1 GLY 131 HA2 0.13 0.06 0.47 -0.51 4.01 4.16 1ddoG1 GLY 131 HA3 -0.03 0.16 0.66 -0.51 4.01 4.29 1ddoG1 TRP 132 H -0.02 0.53 0.44 -0.55 7.97 8.37 1ddoG1 TRP 132 HA -0.15 0.19 1.38 -0.75 4.62 5.29 1ddoG1 TRP 132 HB2 0.08 -0.04 -0.04 -0.04 3.23 3.20 1ddoG1 TRP 132 HB3 -0.59 0.05 0.15 -0.04 3.23 2.80 1ddoG1 TRP 132 HD1 0.06 0.12 -0.32 -0.04 7.22 7.04 1ddoG1 TRP 132 HE1 0.31 0.09 -0.14 -0.04 10.20 10.43 1ddoG1 TRP 132 HE3 0.48 0.01 -0.06 -0.04 7.59 7.98 1ddoG1 TRP 132 HZ2 -0.13 0.30 -0.12 -0.04 7.44 7.45 1ddoG1 TRP 132 HZ3 0.39 -0.00 -0.06 -0.04 7.13 7.42 1ddoG1 TRP 132 HH2 0.01 -0.02 -0.03 -0.04 7.19 7.11 1ddoG1 PHE 133 H -0.08 0.68 0.45 -0.55 8.34 8.84 1ddoG1 PHE 133 HA -0.17 0.31 1.02 -0.75 4.62 5.02 1ddoG1 PHE 133 HB2 -0.14 -0.07 -0.19 -0.04 3.15 2.71 1ddoG1 PHE 133 HB3 -0.15 0.02 -0.02 -0.04 3.06 2.87 1ddoG1 PHE 133 HD2 -0.65 0.03 -0.32 -0.04 7.28 6.31 1ddoG1 PHE 133 HE2 -0.33 -0.01 -0.12 -0.04 7.38 6.87 1ddoG1 PHE 133 HZ -0.18 -0.02 -0.07 -0.04 7.32 7.01 1ddoG1 ASN 134 H -1.08 0.50 0.37 -0.55 8.53 7.77 1ddoG1 ASN 134 HA 0.06 0.20 0.33 -0.75 4.76 4.59 1ddoG1 ASN 134 HB2 0.18 0.05 0.01 -0.04 2.88 3.07 1ddoG1 ASN 134 HB3 0.13 0.05 -0.12 -0.04 2.79 2.81 1ddoG1 ASN 134 HD21 0.53 -0.01 -0.23 -0.04 7.03 7.28 1ddoG1 ASN 134 HD22 0.21 -0.15 -0.45 -0.04 7.74 7.31 1ddoG1 THR 135 H 0.06 0.77 0.36 -0.55 8.28 8.93 1ddoG1 THR 135 HA -0.06 0.11 1.08 -0.75 4.39 4.77 1ddoG1 THR 135 HB 0.07 -0.07 0.13 -0.04 4.32 4.41 1ddoG1 THR 135 HG23 0.03 0.01 -0.02 -0.04 1.22 1.19 1ddoG1 SER 136 H 0.11 0.81 0.43 -0.55 8.46 9.26 1ddoG1 SER 136 HA 0.23 0.06 0.74 -0.75 4.49 4.77 1ddoG1 SER 136 HB2 0.18 0.04 -0.12 -0.04 3.95 4.01 1ddoG1 SER 136 HB3 0.20 0.05 -0.00 -0.04 3.93 4.14 1ddoG1 LEU 137 H 0.16 0.18 0.26 -0.55 8.37 8.42 1ddoG1 LEU 137 HA -0.03 0.31 1.12 -0.75 4.35 4.98 1ddoG1 LEU 137 HB2 -0.09 -0.06 -0.06 -0.04 1.64 1.38 1ddoG1 LEU 137 HB3 -0.16 0.03 -0.10 -0.04 1.64 1.37 1ddoG1 LEU 137 HG -0.34 -0.09 -0.23 -0.04 1.64 0.94 1ddoG1 LEU 137 HD13 -0.67 0.01 -0.12 -0.04 0.93 0.12 1ddoG1 LEU 137 HD23 -0.17 0.11 -0.25 -0.04 0.89 0.54 1ddoG1 ILE 138 H -0.07 0.41 0.29 -0.55 8.25 8.33 1ddoG1 ILE 138 HA -0.02 0.22 0.87 -0.75 4.18 4.50 1ddoG1 ILE 138 HB -0.03 0.15 0.11 -0.04 1.89 2.07 1ddoG1 ILE 138 HG12 -0.02 -0.06 -0.21 -0.04 1.49 1.15 1ddoG1 ILE 138 HG13 0.02 -0.03 -0.31 -0.04 1.21 0.85 1ddoG1 ILE 138 HG23 -0.05 -0.01 -0.22 -0.04 0.93 0.60 1ddoG1 ILE 138 HD13 -0.00 0.05 -0.04 -0.04 0.88 0.85 1ddoG1 LEU 139 H -0.05 0.81 0.14 -0.55 8.37 8.73 1ddoG1 LEU 139 HA -0.21 0.26 0.69 -0.75 4.35 4.34 1ddoG1 LEU 139 HB2 -0.17 0.01 -0.15 -0.04 1.64 1.29 1ddoG1 LEU 139 HB3 -0.08 -0.06 0.07 -0.04 1.64 1.53 1ddoG1 LEU 139 HG -0.30 -0.13 -0.18 -0.04 1.64 0.98 1ddoG1 LEU 139 HD13 -0.79 0.03 -0.11 -0.04 0.93 0.03 1ddoG1 LEU 139 HD23 -0.66 -0.01 -0.09 -0.04 0.89 0.09 1ddoG1 GLU 140 H -0.10 0.71 0.18 -0.55 8.60 8.84 1ddoG1 GLU 140 HA -0.04 0.13 0.67 -0.75 4.29 4.29 1ddoG1 GLU 140 HB2 -0.05 0.08 0.11 -0.04 2.09 2.19 1ddoG1 GLU 140 HB3 -0.05 0.12 0.23 -0.04 1.99 2.24 1ddoG1 GLU 140 HG2 -0.02 -0.33 -0.11 -0.04 2.34 1.83 1ddoG1 GLU 140 HG3 -0.04 0.04 -0.05 -0.04 2.34 2.24 1ddoG1 GLY 141 H -0.02 0.39 0.10 -0.55 8.43 8.35 1ddoG1 GLY 141 HA2 0.06 -0.01 0.17 -0.51 4.01 3.72 1ddoG1 GLY 141 HA3 0.01 0.17 0.15 -0.51 4.01 3.84 1ddoG1 ARG 142 H -0.02 0.26 -0.07 -0.55 8.46 8.08 1ddoG1 ARG 142 HA 0.02 -0.07 0.26 -0.75 4.34 3.80 1ddoG1 ARG 142 HB2 -0.05 0.10 0.13 -0.04 1.90 2.05 1ddoG1 ARG 142 HB3 -0.02 0.05 0.02 -0.04 1.80 1.80 1ddoG1 ARG 142 HG2 -0.03 -0.10 0.08 -0.04 1.67 1.57 1ddoG1 ARG 142 HG3 -0.04 0.09 0.01 -0.04 1.67 1.68 1ddoG1 ARG 142 HD2 0.00 0.06 -0.28 -0.04 3.22 2.97 1ddoG1 ARG 142 HD3 0.01 -0.11 0.01 -0.04 3.22 3.09 1ddoG1 LYS 143 H 0.01 0.07 -0.39 -0.55 8.42 7.55 1ddoG1 LYS 143 HA 0.05 0.05 0.31 -0.75 4.32 3.98 1ddoG1 LYS 143 HB2 -0.00 -0.08 0.04 -0.04 1.87 1.79 1ddoG1 LYS 143 HB3 0.00 0.07 0.02 -0.04 1.79 1.84 1ddoG1 LYS 143 HG2 0.03 0.20 -0.26 -0.04 1.46 1.40 1ddoG1 LYS 143 HG3 0.04 -0.08 0.02 -0.04 1.46 1.40 1ddoG1 LYS 143 HD2 -0.01 -0.10 -0.01 -0.04 1.69 1.54 1ddoG1 LYS 143 HD3 -0.02 0.14 0.03 -0.04 1.68 1.78 1ddoG1 LYS 143 HE2 0.02 0.09 0.09 -0.04 2.99 3.15 1ddoG1 LYS 143 HE3 0.02 -0.07 0.00 -0.04 2.99 2.90 1ddoG1 TYR 144 H 0.13 0.72 -0.00 -0.55 8.29 8.59 1ddoG1 TYR 144 HA 0.05 0.14 0.32 -0.75 4.56 4.31 1ddoG1 TYR 144 HB2 -0.07 0.11 0.00 -0.04 3.06 3.07 1ddoG1 TYR 144 HB3 -0.02 -0.08 -0.02 -0.04 2.98 2.81 1ddoG1 TYR 144 HD2 -0.14 0.02 -0.01 -0.04 7.15 6.97 1ddoG1 TYR 144 HE2 -0.56 -0.03 -0.06 -0.04 6.85 6.16 1ddoG1 LEU 145 H 0.12 0.76 -0.32 -0.55 8.37 8.38 1ddoG1 LEU 145 HA 0.01 -0.05 0.27 -0.75 4.35 3.83 1ddoG1 LEU 145 HB2 0.06 0.15 0.13 -0.04 1.64 1.94 1ddoG1 LEU 145 HB3 0.08 -0.06 0.02 -0.04 1.64 1.64 1ddoG1 LEU 145 HG 0.07 0.16 -0.16 -0.04 1.64 1.67 1ddoG1 LEU 145 HD13 0.09 -0.07 -0.05 -0.04 0.93 0.86 1ddoG1 LEU 145 HD23 0.03 -0.02 -0.24 -0.04 0.89 0.61 1ddoG1 GLN 146 H 0.08 0.58 -0.00 -0.55 8.47 8.58 1ddoG1 GLN 146 HA 0.00 -0.06 0.31 -0.75 4.36 3.85 1ddoG1 GLN 146 HB2 0.08 0.17 0.15 -0.04 2.15 2.50 1ddoG1 GLN 146 HB3 0.02 -0.06 0.07 -0.04 2.02 2.02 1ddoG1 GLN 146 HG2 0.02 -0.14 0.05 -0.04 2.40 2.29 1ddoG1 GLN 146 HG3 0.04 0.49 0.20 -0.04 2.39 3.09 1ddoG1 GLN 146 HE21 -0.00 -0.00 -0.03 -0.04 6.97 6.89 1ddoG1 GLN 146 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 1ddoG1 TRP 147 H 0.29 0.53 -0.22 -0.55 7.97 8.01 1ddoG1 TRP 147 HA -0.01 0.00 0.38 -0.75 4.62 4.23 1ddoG1 TRP 147 HB2 0.05 0.14 0.08 -0.04 3.23 3.45 1ddoG1 TRP 147 HB3 0.08 0.04 0.18 -0.04 3.23 3.49 1ddoG1 TRP 147 HD1 0.01 0.05 -0.12 -0.04 7.22 7.11 1ddoG1 TRP 147 HE1 0.01 -0.02 -0.09 -0.04 10.20 10.05 1ddoG1 TRP 147 HE3 0.07 0.02 -0.06 -0.04 7.59 7.57 1ddoG1 TRP 147 HZ2 0.04 -0.00 -0.07 -0.04 7.44 7.37 1ddoG1 TRP 147 HZ3 0.22 -0.03 -0.07 -0.04 7.13 7.21 1ddoG1 TRP 147 HH2 0.10 0.02 -0.07 -0.04 7.19 7.20 1ddoG1 LEU 148 H 0.22 0.73 0.05 -0.55 8.37 8.81 1ddoG1 LEU 148 HA -0.14 -0.03 0.27 -0.75 4.35 3.70 1ddoG1 LEU 148 HB2 -0.04 0.13 0.14 -0.04 1.64 1.82 1ddoG1 LEU 148 HB3 -0.02 -0.09 -0.07 -0.04 1.64 1.42 1ddoG1 LEU 148 HG -0.18 0.17 0.07 -0.04 1.64 1.65 1ddoG1 LEU 148 HD13 -0.78 -0.05 -0.13 -0.04 0.93 -0.07 1ddoG1 LEU 148 HD23 0.16 -0.00 -0.08 -0.04 0.89 0.93 1ddoG1 THR 149 H -0.01 0.76 -0.27 -0.55 8.28 8.20 1ddoG1 THR 149 HA -0.02 -0.05 0.27 -0.75 4.39 3.84 1ddoG1 THR 149 HB -0.12 0.16 0.15 -0.04 4.32 4.46 1ddoG1 THR 149 HG23 -0.53 -0.02 -0.12 -0.04 1.22 0.51 1ddoG1 GLU 150 H -0.14 0.64 0.00 -0.55 8.60 8.55 1ddoG1 GLU 150 HA -0.17 -0.04 0.38 -0.75 4.29 3.70 1ddoG1 GLU 150 HB2 -0.19 0.07 0.20 -0.04 2.09 2.13 1ddoG1 GLU 150 HB3 -0.15 -0.06 0.08 -0.04 1.99 1.83 1ddoG1 GLU 150 HG2 -0.12 -0.07 0.04 -0.04 2.34 2.16 1ddoG1 GLU 150 HG3 -0.09 0.20 0.12 -0.04 2.34 2.54 1ddoG1 ARG 151 H -0.44 0.73 -0.04 -0.55 8.46 8.16 1ddoG1 ARG 151 HA -0.33 -0.03 0.23 -0.75 4.34 3.46 1ddoG1 ARG 151 HB2 -0.57 0.07 0.11 -0.04 1.90 1.47 1ddoG1 ARG 151 HB3 -0.35 -0.01 -0.06 -0.04 1.80 1.34 1ddoG1 ARG 151 HG2 -1.41 -0.05 -0.07 -0.04 1.67 0.10 1ddoG1 ARG 151 HG3 -0.54 -0.01 -0.03 -0.04 1.67 1.06 1ddoG1 ARG 151 HD2 -1.48 0.18 -0.03 -0.04 3.22 1.85 1ddoG1 ARG 151 HD3 -1.97 -0.05 -0.07 -0.04 3.22 1.08 1ddoG1 LEU 152 H -0.14 0.86 -0.03 -0.55 8.37 8.51 1ddoG1 LEU 152 HA -0.16 -0.03 0.30 -0.75 4.35 3.70 1ddoG1 LEU 152 HB2 0.22 0.11 0.15 -0.04 1.64 2.08 1ddoG1 LEU 152 HB3 0.14 -0.07 -0.05 -0.04 1.64 1.62 1ddoG1 LEU 152 HG -0.03 0.10 0.07 -0.04 1.64 1.74 1ddoG1 LEU 152 HD13 0.10 -0.00 -0.07 -0.04 0.93 0.92 1ddoG1 LEU 152 HD23 -0.10 -0.02 -0.07 -0.04 0.89 0.65 1ddoG1 THR 153 H -0.09 0.84 -0.02 -0.55 8.28 8.46 1ddoG1 THR 153 HA -0.01 0.10 0.36 -0.75 4.39 4.08 1ddoG1 THR 153 HB -0.15 0.13 0.24 -0.04 4.32 4.50 1ddoG1 THR 153 HG23 -0.11 -0.03 -0.12 -0.04 1.22 0.92 1ddoG1 GLU 154 H -0.14 0.68 -0.07 -0.55 8.60 8.53 1ddoG1 GLU 154 HA -0.08 -0.04 0.38 -0.75 4.29 3.80 1ddoG1 GLU 154 HB2 -0.13 0.11 -0.02 -0.04 2.09 2.01 1ddoG1 GLU 154 HB3 -0.08 -0.09 0.04 -0.04 1.99 1.81 1ddoG1 GLU 154 HG2 -0.10 -0.11 0.02 -0.04 2.34 2.11 1ddoG1 GLU 154 HG3 -0.15 0.45 0.03 -0.04 2.34 2.63 1ddoG1 ARG 155 H -0.18 0.51 -0.18 -0.55 8.46 8.06 1ddoG1 ARG 155 HA -0.16 0.03 0.63 -0.75 4.34 4.08 1ddoG1 ARG 155 HB2 -0.46 0.02 0.11 -0.04 1.90 1.52 1ddoG1 ARG 155 HB3 -0.88 -0.03 0.10 -0.04 1.80 0.95 1ddoG1 ARG 155 HG2 -0.14 -0.03 -0.00 -0.04 1.67 1.46 1ddoG1 ARG 155 HG3 -0.18 0.05 -0.01 -0.04 1.67 1.49 1ddoG1 ARG 155 HD2 -0.18 -0.06 -0.17 -0.04 3.22 2.78 1ddoG1 ARG 155 HD3 -0.33 -0.02 -0.09 -0.04 3.22 2.74 1ddoG1 GLY 156 H -0.10 0.42 -0.69 -0.55 8.43 7.51 1ddoG1 GLY 156 HA2 -0.03 0.01 0.29 -0.51 4.01 3.78 1ddoG1 GLY 156 HA3 -0.02 0.03 0.50 -0.51 4.01 4.01 1ddoG1 VAL 157 H -0.08 0.44 -0.13 -0.55 8.24 7.92 1ddoG1 VAL 157 HA -0.02 0.20 0.70 -0.75 4.13 4.26 1ddoG1 VAL 157 HB -0.01 -0.12 -0.10 -0.04 2.12 1.85 1ddoG1 VAL 157 HG13 -0.22 -0.01 -0.33 -0.04 0.97 0.37 1ddoG1 VAL 157 HG23 -0.17 0.01 -0.14 -0.04 0.95 0.61 1ddoG1 LYS 158 H 0.01 0.41 0.29 -0.55 8.42 8.59 1ddoG1 LYS 158 HA 0.05 0.17 0.99 -0.75 4.32 4.78 1ddoG1 LYS 158 HB2 0.14 0.01 0.14 -0.04 1.87 2.12 1ddoG1 LYS 158 HB3 -0.26 -0.02 0.05 -0.04 1.79 1.53 1ddoG1 LYS 158 HG2 0.00 0.02 -0.12 -0.04 1.46 1.32 1ddoG1 LYS 158 HG3 0.06 0.18 -0.06 -0.04 1.46 1.60 1ddoG1 LYS 158 HD2 0.15 -0.00 0.00 -0.04 1.69 1.80 1ddoG1 LYS 158 HD3 0.06 -0.05 0.01 -0.04 1.68 1.65 1ddoG1 LYS 158 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1ddoG1 LYS 158 HE3 0.05 0.07 -0.00 -0.04 2.99 3.07 1ddoG1 PHE 159 H -0.02 0.18 0.19 -0.55 8.34 8.14 1ddoG1 PHE 159 HA -0.01 0.21 1.08 -0.75 4.62 5.15 1ddoG1 PHE 159 HB2 -0.30 0.00 0.06 -0.04 3.15 2.87 1ddoG1 PHE 159 HB3 -0.23 -0.05 -0.06 -0.04 3.06 2.68 1ddoG1 PHE 159 HD2 -0.02 -0.02 -0.16 -0.04 7.28 7.04 1ddoG1 PHE 159 HE2 -0.00 0.02 -0.14 -0.04 7.38 7.21 1ddoG1 PHE 159 HZ -0.05 0.00 -0.09 -0.04 7.32 7.15 1ddoG1 PHE 160 H 0.46 0.59 0.33 -0.55 8.34 9.16 1ddoG1 PHE 160 HA 0.16 0.12 0.82 -0.75 4.62 4.96 1ddoG1 PHE 160 HB2 0.24 -0.06 0.05 -0.04 3.15 3.34 1ddoG1 PHE 160 HB3 0.01 0.00 -0.06 -0.04 3.06 2.96 1ddoG1 PHE 160 HD2 0.24 0.01 -0.12 -0.04 7.28 7.36 1ddoG1 PHE 160 HE2 0.09 0.01 -0.10 -0.04 7.38 7.34 1ddoG1 PHE 160 HZ 0.09 0.03 -0.08 -0.04 7.32 7.33 1ddoG1 LEU 161 H 0.23 0.19 0.11 -0.55 8.37 8.36 1ddoG1 LEU 161 HA 0.43 0.29 0.66 -0.75 4.35 4.97 1ddoG1 LEU 161 HB2 0.25 -0.02 0.07 -0.04 1.64 1.90 1ddoG1 LEU 161 HB3 0.12 -0.01 0.20 -0.04 1.64 1.91 1ddoG1 LEU 161 HG 0.05 -0.03 -0.18 -0.04 1.64 1.44 1ddoG1 LEU 161 HD13 0.17 0.18 -0.11 -0.04 0.93 1.13 1ddoG1 LEU 161 HD23 0.07 -0.00 -0.03 -0.04 0.89 0.88 1ddoG1 ARG 162 H 0.03 0.40 0.12 -0.55 8.46 8.46 1ddoG1 ARG 162 HA -0.06 0.13 0.68 -0.75 4.34 4.34 1ddoG1 ARG 162 HB2 -0.27 -0.06 -0.25 -0.04 1.90 1.27 1ddoG1 ARG 162 HB3 -0.20 -0.00 -0.13 -0.04 1.80 1.42 1ddoG1 ARG 162 HG2 -0.09 0.13 -0.18 -0.04 1.67 1.50 1ddoG1 ARG 162 HG3 -0.01 -0.19 -1.09 -0.04 1.67 0.34 1ddoG1 ARG 162 HD2 -0.90 -0.01 -0.21 -0.04 3.22 2.06 1ddoG1 ARG 162 HD3 -0.39 -0.00 -0.15 -0.04 3.22 2.63 1ddoG1 LYS 163 H -0.09 0.22 0.03 -0.55 8.42 8.03 1ddoG1 LYS 163 HA -0.09 0.13 0.99 -0.75 4.32 4.59 1ddoG1 LYS 163 HB2 -0.11 -0.01 -0.01 -0.04 1.87 1.71 1ddoG1 LYS 163 HB3 -0.09 0.00 0.11 -0.04 1.79 1.77 1ddoG1 LYS 163 HG2 -0.10 0.08 -0.30 -0.04 1.46 1.10 1ddoG1 LYS 163 HG3 -0.12 -0.01 -0.04 -0.04 1.46 1.25 1ddoG1 LYS 163 HD2 -0.14 -0.03 -0.02 -0.04 1.69 1.46 1ddoG1 LYS 163 HD3 -0.10 -0.01 -0.02 -0.04 1.68 1.50 1ddoG1 LYS 163 HE2 -0.10 0.02 -0.05 -0.04 2.99 2.83 1ddoG1 LYS 163 HE3 -0.13 0.00 -0.03 -0.04 2.99 2.79 1ddoG1 VAL 164 H -0.05 0.12 -0.01 -0.55 8.24 7.75 1ddoG1 VAL 164 HA -0.06 0.05 0.44 -0.75 4.13 3.81 1ddoG1 VAL 164 HB -0.02 -0.02 0.01 -0.04 2.12 2.04 1ddoG1 VAL 164 HG13 -0.07 -0.00 -0.31 -0.04 0.97 0.54 1ddoG1 VAL 164 HG23 0.10 0.02 -0.12 -0.04 0.95 0.91 1ddoG1 GLU 165 H -0.08 0.07 0.17 -0.55 8.60 8.21 1ddoG1 GLU 165 HA -0.10 0.19 0.72 -0.75 4.29 4.35 1ddoG1 GLU 165 HB2 -0.08 -0.04 0.16 -0.04 2.09 2.09 1ddoG1 GLU 165 HB3 -0.08 0.01 0.02 -0.04 1.99 1.90 1ddoG1 GLU 165 HG2 -0.08 0.12 -0.06 -0.04 2.34 2.29 1ddoG1 GLU 165 HG3 -0.07 -0.01 0.01 -0.04 2.34 2.24 1ddoG1 SER 166 H -0.11 0.15 0.12 -0.55 8.46 8.08 1ddoG1 SER 166 HA -0.21 0.30 0.69 -0.75 4.49 4.52 1ddoG1 SER 166 HB2 -0.09 0.00 0.09 -0.04 3.95 3.91 1ddoG1 SER 166 HB3 -0.09 0.21 -0.17 -0.04 3.93 3.85 1ddoG1 PHE 167 H -0.22 0.37 0.15 -0.55 8.34 8.09 1ddoG1 PHE 167 HA 0.02 0.07 0.36 -0.75 4.62 4.32 1ddoG1 PHE 167 HB2 0.22 0.01 0.06 -0.04 3.15 3.40 1ddoG1 PHE 167 HB3 0.14 0.08 -0.04 -0.04 3.06 3.21 1ddoG1 PHE 167 HD2 0.12 0.01 -0.01 -0.04 7.28 7.35 1ddoG1 PHE 167 HE2 0.13 0.00 -0.15 -0.04 7.38 7.32 1ddoG1 PHE 167 HZ 0.20 -0.02 -0.12 -0.04 7.32 7.34 1ddoG1 GLU 168 H -0.12 0.08 -0.26 -0.55 8.60 7.75 1ddoG1 GLU 168 HA -1.36 0.13 0.24 -0.75 4.29 2.54 1ddoG1 GLU 168 HB2 -0.76 0.05 0.06 -0.04 2.09 1.40 1ddoG1 GLU 168 HB3 -0.33 -0.09 0.03 -0.04 1.99 1.57 1ddoG1 GLU 168 HG2 -0.40 0.03 -0.18 -0.04 2.34 1.75 1ddoG1 GLU 168 HG3 -1.19 0.03 -0.02 -0.04 2.34 1.12 1ddoG1 GLU 169 H -0.17 0.01 -0.29 -0.55 8.60 7.61 1ddoG1 GLU 169 HA -0.10 0.06 0.26 -0.75 4.29 3.76 1ddoG1 GLU 169 HB2 -0.09 -0.06 0.13 -0.04 2.09 2.02 1ddoG1 GLU 169 HB3 -0.07 0.18 0.19 -0.04 1.99 2.25 1ddoG1 GLU 169 HG2 -0.04 0.09 -0.24 -0.04 2.34 2.10 1ddoG1 GLU 169 HG3 -0.06 0.05 -0.02 -0.04 2.34 2.26 1ddoG1 VAL 170 H -0.01 0.30 -0.24 -0.55 8.24 7.73 1ddoG1 VAL 170 HA 0.08 -0.01 0.23 -0.75 4.13 3.68 1ddoG1 VAL 170 HB 0.12 0.13 0.02 -0.04 2.12 2.35 1ddoG1 VAL 170 HG13 0.12 -0.01 -0.11 -0.04 0.97 0.93 1ddoG1 VAL 170 HG23 0.10 0.02 0.03 -0.04 0.95 1.05 1ddoG1 ALA 171 H -0.01 0.86 -0.12 -0.55 8.40 8.59 1ddoG1 ALA 171 HA 0.06 0.02 0.24 -0.75 4.34 3.91 1ddoG1 ALA 171 HB3 0.03 0.00 0.05 -0.04 1.41 1.45 1ddoG1 ARG 172 H -0.09 0.80 -0.17 -0.55 8.46 8.45 1ddoG1 ARG 172 HA -0.02 -0.07 0.23 -0.75 4.34 3.73 1ddoG1 ARG 172 HB2 -0.06 0.21 0.16 -0.04 1.90 2.16 1ddoG1 ARG 172 HB3 -0.04 -0.06 -0.00 -0.04 1.80 1.66 1ddoG1 ARG 172 HG2 -0.11 -0.00 -0.02 -0.04 1.67 1.49 1ddoG1 ARG 172 HG3 -0.10 -0.12 -0.11 -0.04 1.67 1.30 1ddoG1 ARG 172 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.12 1ddoG1 ARG 172 HD3 -0.02 0.03 0.02 -0.04 3.22 3.21 1ddoG1 GLY 173 H -0.00 0.37 -0.17 -0.55 8.43 8.08 1ddoG1 GLY 173 HA2 -0.01 -0.04 0.33 -0.51 4.01 3.79 1ddoG1 GLY 173 HA3 0.01 -0.03 0.25 -0.51 4.01 3.72 1ddoG1 GLY 174 H 0.01 0.50 -0.24 -0.55 8.43 8.15 1ddoG1 GLY 174 HA2 0.01 -0.04 0.27 -0.51 4.01 3.74 1ddoG1 GLY 174 HA3 0.01 0.12 0.83 -0.51 4.01 4.45 1ddoG1 ALA 175 H 0.02 0.27 0.05 -0.55 8.40 8.21 1ddoG1 ALA 175 HA 0.01 0.22 0.75 -0.75 4.34 4.57 1ddoG1 ALA 175 HB3 0.04 0.02 -0.16 -0.04 1.41 1.27 1ddoG1 ASP 176 H 0.02 0.26 0.05 -0.55 8.40 8.18 1ddoG1 ASP 176 HA 0.01 0.00 0.43 -0.75 4.63 4.31 1ddoG1 ASP 176 HB2 0.03 0.27 0.21 -0.04 2.71 3.17 1ddoG1 ASP 176 HB3 -0.01 -0.02 0.08 -0.04 2.70 2.71 1ddoG1 VAL 177 H 0.04 0.50 0.12 -0.55 8.24 8.35 1ddoG1 VAL 177 HA 0.01 0.30 1.01 -0.75 4.13 4.69 1ddoG1 VAL 177 HB 0.16 -0.02 -0.04 -0.04 2.12 2.18 1ddoG1 VAL 177 HG13 0.15 -0.03 -0.20 -0.04 0.97 0.84 1ddoG1 VAL 177 HG23 0.05 0.01 -0.21 -0.04 0.95 0.76 1ddoG1 ILE 178 H -0.01 0.42 0.27 -0.55 8.25 8.38 1ddoG1 ILE 178 HA 0.00 0.20 0.89 -0.75 4.18 4.52 1ddoG1 ILE 178 HB -0.03 0.11 0.03 -0.04 1.89 1.96 1ddoG1 ILE 178 HG12 0.06 -0.01 -0.04 -0.04 1.49 1.45 1ddoG1 ILE 178 HG13 0.04 0.14 -0.48 -0.04 1.21 0.87 1ddoG1 ILE 178 HG23 -0.03 -0.06 -0.23 -0.04 0.93 0.57 1ddoG1 ILE 178 HD13 0.16 -0.04 -0.13 -0.04 0.88 0.82 1ddoG1 ILE 179 H -0.00 0.82 0.36 -0.55 8.25 8.88 1ddoG1 ILE 179 HA -0.03 0.22 1.03 -0.75 4.18 4.65 1ddoG1 ILE 179 HB -0.01 -0.10 0.19 -0.04 1.89 1.92 1ddoG1 ILE 179 HG12 -0.01 -0.01 -0.14 -0.04 1.49 1.29 1ddoG1 ILE 179 HG13 -0.06 0.03 -0.14 -0.04 1.21 1.00 1ddoG1 ILE 179 HG23 -0.01 0.00 -0.10 -0.04 0.93 0.78 1ddoG1 ILE 179 HD13 0.02 0.02 -0.17 -0.04 0.88 0.71 1ddoG1 ASN 180 H -0.01 0.73 0.31 -0.55 8.53 9.01 1ddoG1 ASN 180 HA 0.18 0.07 0.73 -0.75 4.76 4.98 1ddoG1 ASN 180 HB2 0.15 0.07 -0.01 -0.04 2.88 3.05 1ddoG1 ASN 180 HB3 0.26 -0.03 0.18 -0.04 2.79 3.16 1ddoG1 ASN 180 HD21 0.31 0.04 -0.05 -0.04 7.03 7.29 1ddoG1 ASN 180 HD22 0.89 0.05 -0.06 -0.04 7.74 8.58 1ddoG1 CYS 181 H 0.14 0.64 0.24 -0.55 8.50 8.96 1ddoG1 CYS 181 HA 0.21 0.31 0.94 -0.75 4.58 5.29 1ddoG1 CYS 181 HB2 0.08 0.28 0.20 -0.04 2.97 3.49 1ddoG1 CYS 181 HB3 0.10 -0.31 0.18 -0.04 2.97 2.90 1ddoG1 THR 182 H 0.16 0.21 -0.09 -0.55 8.28 8.01 1ddoG1 THR 182 HA 0.19 0.12 0.80 -0.75 4.39 4.75 1ddoG1 THR 182 HB 0.17 0.01 -0.08 -0.04 4.32 4.39 1ddoG1 THR 182 HG23 0.11 0.00 -0.10 -0.04 1.22 1.19 1ddoG1 GLY 183 H 0.18 0.10 -0.20 -0.55 8.43 7.96 1ddoG1 GLY 183 HA2 0.12 -0.06 0.39 -0.51 4.01 3.95 1ddoG1 GLY 183 HA3 0.09 0.01 0.33 -0.51 4.01 3.93 1ddoG1 VAL 184 H -0.32 0.16 0.19 -0.55 8.24 7.73 1ddoG1 VAL 184 HA -0.15 0.02 0.26 -0.75 4.13 3.52 1ddoG1 VAL 184 HB -0.36 0.08 -0.16 -0.04 2.12 1.64 1ddoG1 VAL 184 HG13 -0.43 -0.02 -0.23 -0.04 0.97 0.25 1ddoG1 VAL 184 HG23 -1.60 -0.00 0.03 -0.04 0.95 -0.66 1ddoG1 TRP 185 H 0.04 0.22 -0.33 -0.55 7.97 7.35 1ddoG1 TRP 185 HA 0.10 0.16 0.72 -0.75 4.62 4.84 1ddoG1 TRP 185 HB2 0.04 0.10 0.06 -0.04 3.23 3.39 1ddoG1 TRP 185 HB3 -0.00 0.01 0.16 -0.04 3.23 3.35 1ddoG1 TRP 185 HD1 -0.03 0.05 -0.02 -0.04 7.22 7.17 1ddoG1 TRP 185 HE1 0.37 0.06 -0.03 -0.04 10.20 10.56 1ddoG1 TRP 185 HE3 0.09 0.19 0.02 -0.04 7.59 7.85 1ddoG1 TRP 185 HZ2 0.45 0.07 0.00 -0.04 7.44 7.92 1ddoG1 TRP 185 HZ3 0.10 -0.16 0.03 -0.04 7.13 7.07 1ddoG1 TRP 185 HH2 0.18 0.01 0.03 -0.04 7.19 7.36 1ddoG1 ALA 186 H -0.05 0.55 -0.58 -0.55 8.40 7.78 1ddoG1 ALA 186 HA -0.04 -0.03 0.30 -0.75 4.34 3.81 1ddoG1 ALA 186 HB3 -0.73 -0.02 -0.08 -0.04 1.41 0.54 1ddoG1 GLY 187 H -0.02 0.17 -0.43 -0.55 8.43 7.61 1ddoG1 GLY 187 HA2 -0.01 0.20 0.26 -0.51 4.01 3.95 1ddoG1 GLY 187 HA3 0.02 0.04 0.18 -0.51 4.01 3.74 1ddoG1 VAL 188 H 0.02 0.16 -0.25 -0.55 8.24 7.62 1ddoG1 VAL 188 HA -0.04 0.02 0.30 -0.75 4.13 3.65 1ddoG1 VAL 188 HB -0.02 0.07 0.01 -0.04 2.12 2.15 1ddoG1 VAL 188 HG13 -0.07 0.01 -0.13 -0.04 0.97 0.73 1ddoG1 VAL 188 HG23 -0.01 -0.03 0.05 -0.04 0.95 0.91 1ddoG1 LEU 189 H -0.06 0.23 -0.44 -0.55 8.37 7.55 1ddoG1 LEU 189 HA -0.27 0.07 0.43 -0.75 4.35 3.82 1ddoG1 LEU 189 HB2 -0.11 0.14 0.05 -0.04 1.64 1.67 1ddoG1 LEU 189 HB3 -1.27 -0.11 -0.03 -0.04 1.64 0.18 1ddoG1 LEU 189 HG -0.12 0.00 -0.08 -0.04 1.64 1.40 1ddoG1 LEU 189 HD13 -0.35 -0.05 -0.14 -0.04 0.93 0.34 1ddoG1 LEU 189 HD23 -0.24 -0.01 -0.40 -0.04 0.89 0.21 1ddoG1 GLN 190 H 0.02 0.41 -0.31 -0.55 8.47 8.04 1ddoG1 GLN 190 HA 0.09 0.04 0.45 -0.75 4.36 4.19 1ddoG1 GLN 190 HB2 0.34 0.04 0.11 -0.04 2.15 2.59 1ddoG1 GLN 190 HB3 0.37 -0.13 -0.19 -0.04 2.02 2.03 1ddoG1 GLN 190 HG2 0.11 0.04 -0.33 -0.04 2.40 2.19 1ddoG1 GLN 190 HG3 0.12 0.04 -0.05 -0.04 2.39 2.46 1ddoG1 GLN 190 HE21 0.18 -0.02 -0.06 -0.04 6.97 7.04 1ddoG1 GLN 190 HE22 0.35 0.03 -0.03 -0.04 7.69 7.99 1ddoG1 PRO 191 HA 0.03 -0.03 0.40 -0.51 4.44 4.33 1ddoG1 PRO 191 HB2 0.04 -0.00 0.01 -0.04 2.28 2.28 1ddoG1 PRO 191 HB3 0.02 -0.01 0.06 -0.04 2.02 2.05 1ddoG1 PRO 191 HG2 0.03 0.01 0.07 -0.04 2.03 2.10 1ddoG1 PRO 191 HG3 0.02 0.06 0.05 -0.04 2.03 2.11 1ddoG1 PRO 191 HD2 0.06 0.07 0.19 -0.04 3.68 3.95 1ddoG1 PRO 191 HD3 0.04 0.18 0.13 -0.04 3.65 3.97 1ddoG1 ASP 192 H 0.04 0.14 0.04 -0.55 8.40 8.08 1ddoG1 ASP 192 HA 0.06 0.14 0.58 -0.75 4.63 4.65 1ddoG1 ASP 192 HB2 0.12 0.22 -0.11 -0.04 2.71 2.90 1ddoG1 ASP 192 HB3 0.09 -0.04 0.11 -0.04 2.70 2.82 1ddoG1 PRO 193 HA 0.05 0.13 0.40 -0.51 4.44 4.51 1ddoG1 PRO 193 HB2 0.03 0.03 -0.07 -0.04 2.28 2.23 1ddoG1 PRO 193 HB3 0.03 0.05 0.10 -0.04 2.02 2.16 1ddoG1 PRO 193 HG2 0.03 0.07 0.03 -0.04 2.03 2.11 1ddoG1 PRO 193 HG3 0.03 0.04 0.04 -0.04 2.03 2.09 1ddoG1 PRO 193 HD2 0.04 0.13 0.13 -0.04 3.68 3.94 1ddoG1 PRO 193 HD3 0.04 0.17 -0.05 -0.04 3.65 3.77 1ddoG1 LEU 194 H 0.06 -0.03 -0.56 -0.55 8.37 7.29 1ddoG1 LEU 194 HA 0.03 0.00 0.64 -0.75 4.35 4.27 1ddoG1 LEU 194 HB2 0.05 -0.03 0.04 -0.04 1.64 1.66 1ddoG1 LEU 194 HB3 0.03 -0.04 0.03 -0.04 1.64 1.62 1ddoG1 LEU 194 HG 0.03 -0.03 -0.03 -0.04 1.64 1.56 1ddoG1 LEU 194 HD13 0.01 -0.00 0.01 -0.04 0.93 0.90 1ddoG1 LEU 194 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.81 1ddoG1 LEU 195 H 0.09 0.15 -0.11 -0.55 8.37 7.95 1ddoG1 LEU 195 HA 0.07 0.36 0.67 -0.75 4.35 4.70 1ddoG1 LEU 195 HB2 0.20 -0.10 0.06 -0.04 1.64 1.76 1ddoG1 LEU 195 HB3 0.09 0.13 0.12 -0.04 1.64 1.94 1ddoG1 LEU 195 HG 0.03 0.02 -0.16 -0.04 1.64 1.48 1ddoG1 LEU 195 HD13 0.12 0.06 -0.11 -0.04 0.93 0.96 1ddoG1 LEU 195 HD23 -0.06 -0.03 -0.09 -0.04 0.89 0.67 1ddoG1 GLN 196 H -0.01 0.49 0.34 -0.55 8.47 8.74 1ddoG1 GLN 196 HA 0.00 0.15 0.74 -0.75 4.36 4.50 1ddoG1 GLN 196 HB2 -0.02 -0.08 -0.10 -0.04 2.15 1.92 1ddoG1 GLN 196 HB3 -0.06 -0.04 -0.06 -0.04 2.02 1.83 1ddoG1 GLN 196 HG2 0.05 0.16 -0.14 -0.04 2.40 2.43 1ddoG1 GLN 196 HG3 0.03 0.11 -0.68 -0.04 2.39 1.80 1ddoG1 GLN 196 HE21 0.03 -0.03 -0.07 -0.04 6.97 6.86 1ddoG1 GLN 196 HE22 0.06 0.02 0.00 -0.04 7.69 7.72 1ddoG1 PRO 197 HA -0.54 0.03 0.37 -0.51 4.44 3.79 1ddoG1 PRO 197 HB2 -0.97 0.23 -0.05 -0.04 2.28 1.46 1ddoG1 PRO 197 HB3 -2.58 -0.00 0.02 -0.04 2.02 -0.58 1ddoG1 PRO 197 HG2 -0.57 -0.30 0.08 -0.04 2.03 1.20 1ddoG1 PRO 197 HG3 -1.96 0.15 -0.25 -0.04 2.03 -0.07 1ddoG1 PRO 197 HD2 -0.18 0.14 0.23 -0.04 3.68 3.82 1ddoG1 PRO 197 HD3 -0.38 0.18 0.17 -0.04 3.65 3.58 1ddoG1 GLY 198 H -0.24 0.46 0.24 -0.55 8.43 8.34 1ddoG1 GLY 198 HA2 -0.04 0.11 0.56 -0.51 4.01 4.13 1ddoG1 GLY 198 HA3 -0.37 -0.02 0.35 -0.51 4.01 3.46 1ddoG1 ARG 199 H -0.05 0.63 -0.01 -0.55 8.46 8.47 1ddoG1 ARG 199 HA -0.06 0.20 0.72 -0.75 4.34 4.46 1ddoG1 ARG 199 HB2 0.16 0.20 0.08 -0.04 1.90 2.31 1ddoG1 ARG 199 HB3 0.05 -0.10 0.16 -0.04 1.80 1.86 1ddoG1 ARG 199 HG2 0.00 -0.08 -0.37 -0.04 1.67 1.18 1ddoG1 ARG 199 HG3 -0.08 0.04 -0.09 -0.04 1.67 1.49 1ddoG1 ARG 199 HD2 0.27 0.05 -0.16 -0.04 3.22 3.34 1ddoG1 ARG 199 HD3 0.10 -0.13 -0.08 -0.04 3.22 3.08 1ddoG1 GLY 200 H -0.15 0.57 0.46 -0.55 8.43 8.76 1ddoG1 GLY 200 HA2 0.01 0.20 0.93 -0.51 4.01 4.64 1ddoG1 GLY 200 HA3 -0.04 0.05 0.41 -0.51 4.01 3.91 1ddoG1 GLN 201 H 0.03 0.19 0.26 -0.55 8.47 8.40 1ddoG1 GLN 201 HA 0.02 0.35 1.15 -0.75 4.36 5.13 1ddoG1 GLN 201 HB2 0.03 -0.06 0.00 -0.04 2.15 2.08 1ddoG1 GLN 201 HB3 0.04 -0.02 0.01 -0.04 2.02 2.01 1ddoG1 GLN 201 HG2 0.05 0.08 -0.08 -0.04 2.40 2.41 1ddoG1 GLN 201 HG3 0.03 0.05 -0.08 -0.04 2.39 2.36 1ddoG1 GLN 201 HE21 0.09 0.25 0.03 -0.04 6.97 7.30 1ddoG1 GLN 201 HE22 0.10 0.09 -0.10 -0.04 7.69 7.75 1ddoG1 ILE 202 H 0.09 0.59 0.47 -0.55 8.25 8.85 1ddoG1 ILE 202 HA -0.02 0.17 0.96 -0.75 4.18 4.54 1ddoG1 ILE 202 HB 0.02 0.18 0.09 -0.04 1.89 2.13 1ddoG1 ILE 202 HG12 0.18 0.00 0.17 -0.04 1.49 1.81 1ddoG1 ILE 202 HG13 0.24 -0.04 -0.39 -0.04 1.21 0.98 1ddoG1 ILE 202 HG23 0.03 -0.04 -0.20 -0.04 0.93 0.68 1ddoG1 ILE 202 HD13 -0.03 -0.01 -0.11 -0.04 0.88 0.69 1ddoG1 ILE 203 H 0.01 0.60 0.37 -0.55 8.25 8.68 1ddoG1 ILE 203 HA 0.11 0.18 1.18 -0.75 4.18 4.90 1ddoG1 ILE 203 HB 0.10 -0.05 0.15 -0.04 1.89 2.06 1ddoG1 ILE 203 HG12 0.05 -0.02 -0.06 -0.04 1.49 1.41 1ddoG1 ILE 203 HG13 0.01 -0.02 -0.04 -0.04 1.21 1.12 1ddoG1 ILE 203 HG23 0.16 0.02 -0.03 -0.04 0.93 1.03 1ddoG1 ILE 203 HD13 -0.08 0.02 0.00 -0.04 0.88 0.79 1ddoG1 LYS 204 H 0.19 0.95 0.41 -0.55 8.42 9.41 1ddoG1 LYS 204 HA 0.06 0.29 1.06 -0.75 4.32 4.98 1ddoG1 LYS 204 HB2 0.29 -0.03 0.05 -0.04 1.87 2.14 1ddoG1 LYS 204 HB3 0.09 -0.02 -0.08 -0.04 1.79 1.74 1ddoG1 LYS 204 HG2 -0.01 0.07 -0.11 -0.04 1.46 1.37 1ddoG1 LYS 204 HG3 0.03 -0.03 -0.18 -0.04 1.46 1.23 1ddoG1 LYS 204 HD2 -0.12 -0.01 -0.13 -0.04 1.69 1.40 1ddoG1 LYS 204 HD3 -0.05 -0.03 -0.13 -0.04 1.68 1.43 1ddoG1 LYS 204 HE2 -0.14 -0.01 -0.14 -0.04 2.99 2.65 1ddoG1 LYS 204 HE3 -0.30 0.02 -0.14 -0.04 2.99 2.52 1ddoG1 VAL 205 H 0.02 0.78 0.43 -0.55 8.24 8.92 1ddoG1 VAL 205 HA 0.09 0.13 1.20 -0.75 4.13 4.80 1ddoG1 VAL 205 HB 0.10 -0.04 -0.18 -0.04 2.12 1.97 1ddoG1 VAL 205 HG13 -0.04 -0.01 -0.25 -0.04 0.97 0.63 1ddoG1 VAL 205 HG23 0.31 0.03 -0.26 -0.04 0.95 0.99 1ddoG1 ASP 206 H 0.06 0.91 0.35 -0.55 8.40 9.17 1ddoG1 ASP 206 HA -0.03 0.10 0.98 -0.75 4.63 4.92 1ddoG1 ASP 206 HB2 0.04 0.03 0.17 -0.04 2.71 2.91 1ddoG1 ASP 206 HB3 0.06 -0.04 0.25 -0.04 2.70 2.92 1ddoG1 ALA 207 H -0.22 0.18 -0.04 -0.55 8.40 7.78 1ddoG1 ALA 207 HA -0.77 0.15 0.56 -0.75 4.34 3.53 1ddoG1 ALA 207 HB3 -0.93 0.02 -0.06 -0.04 1.41 0.40 1ddoG1 PRO 208 HA -0.13 0.13 0.22 -0.51 4.44 4.15 1ddoG1 PRO 208 HB2 0.17 0.05 -0.21 -0.04 2.28 2.24 1ddoG1 PRO 208 HB3 0.04 0.07 0.03 -0.04 2.02 2.12 1ddoG1 PRO 208 HG2 0.18 0.06 -0.00 -0.04 2.03 2.23 1ddoG1 PRO 208 HG3 0.04 0.06 0.03 -0.04 2.03 2.12 1ddoG1 PRO 208 HD2 0.38 0.10 0.01 -0.04 3.68 4.13 1ddoG1 PRO 208 HD3 0.01 0.15 -0.14 -0.04 3.65 3.62 1ddoG1 TRP 209 H 0.24 0.07 -0.38 -0.55 7.97 7.35 1ddoG1 TRP 209 HA 0.01 0.15 0.58 -0.75 4.62 4.60 1ddoG1 TRP 209 HB2 0.00 -0.00 0.08 -0.04 3.23 3.27 1ddoG1 TRP 209 HB3 0.01 -0.02 0.04 -0.04 3.23 3.21 1ddoG1 TRP 209 HD1 -0.00 -0.01 -0.29 -0.04 7.22 6.88 1ddoG1 TRP 209 HE1 -0.01 -0.07 -0.16 -0.04 10.20 9.92 1ddoG1 TRP 209 HE3 0.01 -0.03 -0.07 -0.04 7.59 7.46 1ddoG1 TRP 209 HZ2 0.02 0.05 -0.36 -0.04 7.44 7.11 1ddoG1 TRP 209 HZ3 0.03 0.05 -0.02 -0.04 7.13 7.14 1ddoG1 TRP 209 HH2 0.04 0.10 -0.24 -0.04 7.19 7.05 1ddoG1 LEU 210 H -0.68 0.49 -0.32 -0.55 8.37 7.31 1ddoG1 LEU 210 HA -0.04 0.07 0.84 -0.75 4.35 4.47 1ddoG1 LEU 210 HB2 -0.30 0.00 0.09 -0.04 1.64 1.40 1ddoG1 LEU 210 HB3 -0.12 0.03 0.03 -0.04 1.64 1.53 1ddoG1 LEU 210 HG -1.24 -0.02 -0.07 -0.04 1.64 0.27 1ddoG1 LEU 210 HD13 -0.26 -0.02 -0.06 -0.04 0.93 0.55 1ddoG1 LEU 210 HD23 0.12 0.01 -0.11 -0.04 0.89 0.87 1ddoG1 LYS 211 H 0.03 0.14 0.14 -0.55 8.42 8.17 1ddoG1 LYS 211 HA -0.01 0.27 0.91 -0.75 4.32 4.73 1ddoG1 LYS 211 HB2 0.04 -0.04 -0.03 -0.04 1.87 1.81 1ddoG1 LYS 211 HB3 0.02 -0.02 0.11 -0.04 1.79 1.86 1ddoG1 LYS 211 HG2 0.07 0.13 -0.07 -0.04 1.46 1.55 1ddoG1 LYS 211 HG3 0.05 -0.06 -0.01 -0.04 1.46 1.40 1ddoG1 LYS 211 HD2 0.03 -0.06 -0.04 -0.04 1.69 1.58 1ddoG1 LYS 211 HD3 0.01 0.12 -0.30 -0.04 1.68 1.47 1ddoG1 LYS 211 HE2 0.11 0.04 -0.02 -0.04 2.99 3.07 1ddoG1 LYS 211 HE3 0.07 -0.09 -0.03 -0.04 2.99 2.90 1ddoG1 ASN 212 H 0.02 0.07 0.02 -0.55 8.53 8.10 1ddoG1 ASN 212 HA -0.07 0.31 1.24 -0.75 4.76 5.48 1ddoG1 ASN 212 HB2 0.11 -0.08 0.02 -0.04 2.88 2.89 1ddoG1 ASN 212 HB3 -0.19 0.13 0.14 -0.04 2.79 2.83 1ddoG1 ASN 212 HD21 0.16 -0.02 -0.08 -0.04 7.03 7.05 1ddoG1 ASN 212 HD22 0.30 0.00 -0.05 -0.04 7.74 7.95 1ddoG1 PHE 213 H -0.31 0.30 0.22 -0.55 8.34 8.00 1ddoG1 PHE 213 HA -0.01 0.23 0.72 -0.75 4.62 4.81 1ddoG1 PHE 213 HB2 -0.04 0.04 0.08 -0.04 3.15 3.19 1ddoG1 PHE 213 HB3 -0.04 -0.01 0.08 -0.04 3.06 3.06 1ddoG1 PHE 213 HD2 -0.06 0.05 -0.45 -0.04 7.28 6.78 1ddoG1 PHE 213 HE2 -0.07 0.05 -0.44 -0.04 7.38 6.89 1ddoG1 PHE 213 HZ -0.08 0.04 -0.25 -0.04 7.32 6.99 1ddoG1 ILE 214 H 0.19 0.60 0.38 -0.55 8.25 8.86 1ddoG1 ILE 214 HA 0.12 0.17 0.93 -0.75 4.18 4.64 1ddoG1 ILE 214 HB 0.01 -0.09 0.18 -0.04 1.89 1.96 1ddoG1 ILE 214 HG12 0.15 0.01 -0.14 -0.04 1.49 1.46 1ddoG1 ILE 214 HG13 0.11 0.02 -0.50 -0.04 1.21 0.80 1ddoG1 ILE 214 HG23 -0.19 -0.00 -0.12 -0.04 0.93 0.57 1ddoG1 ILE 214 HD13 0.12 0.00 -0.05 -0.04 0.88 0.90 1ddoG1 ILE 215 H -0.00 0.74 0.30 -0.55 8.25 8.74 1ddoG1 ILE 215 HA -0.14 0.08 1.07 -0.75 4.18 4.43 1ddoG1 ILE 215 HB -0.08 0.06 0.18 -0.04 1.89 2.01 1ddoG1 ILE 215 HG12 -0.33 -0.02 -0.05 -0.04 1.49 1.05 1ddoG1 ILE 215 HG13 -0.11 -0.03 -0.38 -0.04 1.21 0.65 1ddoG1 ILE 215 HG23 -0.54 -0.01 -0.10 -0.04 0.93 0.24 1ddoG1 ILE 215 HD13 -0.45 -0.01 -0.14 -0.04 0.88 0.25 1ddoG1 THR 216 H -0.24 0.39 0.24 -0.55 8.28 8.13 1ddoG1 THR 216 HA -0.49 0.07 0.73 -0.75 4.39 3.95 1ddoG1 THR 216 HB -0.15 0.83 0.21 -0.04 4.32 5.17 1ddoG1 THR 216 HG23 0.05 -0.09 -0.29 -0.04 1.22 0.84 1ddoG1 HIS 217 H -0.02 0.28 0.14 -0.55 8.41 8.27 1ddoG1 HIS 217 HA -0.03 0.10 0.97 -0.75 4.63 4.91 1ddoG1 HIS 217 HB2 -0.32 0.05 0.19 -0.04 3.26 3.13 1ddoG1 HIS 217 HB3 0.09 -0.04 -0.13 -0.04 3.20 3.07 1ddoG1 HIS 217 HD2 -1.12 0.27 -0.12 -0.04 6.97 5.96 1ddoG1 HIS 217 HE1 -0.06 -0.04 -0.10 -0.04 7.75 7.50 1ddoG1 ASP 218 H 0.11 0.19 0.13 -0.55 8.40 8.29 1ddoG1 ASP 218 HA 0.12 0.11 0.79 -0.75 4.63 4.89 1ddoG1 ASP 218 HB2 0.08 0.10 0.13 -0.04 2.71 2.98 1ddoG1 ASP 218 HB3 0.08 0.12 0.21 -0.04 2.70 3.07 1ddoG1 LEU 219 H 0.11 0.18 0.12 -0.55 8.37 8.23 1ddoG1 LEU 219 HA 0.13 0.18 0.48 -0.75 4.35 4.38 1ddoG1 LEU 219 HB2 0.06 -0.01 0.06 -0.04 1.64 1.71 1ddoG1 LEU 219 HB3 0.05 0.03 0.09 -0.04 1.64 1.77 1ddoG1 LEU 219 HG 0.23 0.03 -0.17 -0.04 1.64 1.69 1ddoG1 LEU 219 HD13 0.20 0.02 0.09 -0.04 0.93 1.20 1ddoG1 LEU 219 HD23 -0.03 0.02 -0.03 -0.04 0.89 0.81 1ddoG1 GLU 220 H 0.06 -0.10 -0.32 -0.55 8.60 7.69 1ddoG1 GLU 220 HA 0.03 0.25 0.92 -0.75 4.29 4.73 1ddoG1 GLU 220 HB2 0.02 0.00 -0.02 -0.04 2.09 2.05 1ddoG1 GLU 220 HB3 0.03 -0.02 0.04 -0.04 1.99 2.00 1ddoG1 GLU 220 HG2 0.02 -0.01 -0.09 -0.04 2.34 2.22 1ddoG1 GLU 220 HG3 0.02 0.03 0.07 -0.04 2.34 2.41 1ddoG1 ARG 221 H 0.05 -0.08 -0.08 -0.55 8.46 7.80 1ddoG1 ARG 221 HA 0.04 0.08 0.41 -0.75 4.34 4.11 1ddoG1 ARG 221 HB2 0.04 -0.04 0.11 -0.04 1.90 1.97 1ddoG1 ARG 221 HB3 0.06 -0.02 0.18 -0.04 1.80 1.98 1ddoG1 ARG 221 HG2 0.06 0.00 0.05 -0.04 1.67 1.74 1ddoG1 ARG 221 HG3 0.05 0.00 0.02 -0.04 1.67 1.69 1ddoG1 ARG 221 HD2 0.04 -0.01 0.00 -0.04 3.22 3.22 1ddoG1 ARG 221 HD3 0.05 -0.04 0.02 -0.04 3.22 3.21 1ddoG1 GLY 222 H 0.03 0.57 -0.09 -0.55 8.43 8.40 1ddoG1 GLY 222 HA2 0.00 0.01 0.26 -0.51 4.01 3.76 1ddoG1 GLY 222 HA3 -0.01 0.04 0.28 -0.51 4.01 3.81 1ddoG1 ILE 223 H -0.07 0.08 0.14 -0.55 8.25 7.85 1ddoG1 ILE 223 HA 0.23 0.20 0.84 -0.75 4.18 4.70 1ddoG1 ILE 223 HB 0.30 0.01 -0.07 -0.04 1.89 2.08 1ddoG1 ILE 223 HG12 0.16 0.04 -0.02 -0.04 1.49 1.63 1ddoG1 ILE 223 HG13 -0.07 -0.04 0.11 -0.04 1.21 1.17 1ddoG1 ILE 223 HG23 0.54 -0.01 0.04 -0.04 0.93 1.46 1ddoG1 ILE 223 HD13 0.09 -0.01 0.01 -0.04 0.88 0.92 1ddoG1 TYR 224 H 0.24 0.18 0.17 -0.55 8.29 8.33 1ddoG1 TYR 224 HA 0.09 0.11 0.29 -0.75 4.56 4.29 1ddoG1 TYR 224 HB2 0.51 0.16 0.02 -0.04 3.06 3.71 1ddoG1 TYR 224 HB3 0.25 -0.01 0.10 -0.04 2.98 3.28 1ddoG1 TYR 224 HD2 0.11 -0.26 -0.29 -0.04 7.15 6.67 1ddoG1 TYR 224 HE2 0.13 0.00 -0.02 -0.04 6.85 6.92 1ddoG1 ASN 225 H 0.17 0.06 -0.23 -0.55 8.53 7.99 1ddoG1 ASN 225 HA 0.17 0.16 0.60 -0.75 4.76 4.93 1ddoG1 ASN 225 HB2 0.12 0.13 -0.17 -0.04 2.88 2.92 1ddoG1 ASN 225 HB3 0.09 -0.01 -0.03 -0.04 2.79 2.79 1ddoG1 ASN 225 HD21 0.10 -0.16 0.15 -0.04 7.03 7.08 1ddoG1 ASN 225 HD22 0.09 0.12 0.18 -0.04 7.74 8.09 1ddoG1 SER 226 H 0.10 -0.21 0.07 -0.55 8.46 7.87 1ddoG1 SER 226 HA 0.06 0.15 0.60 -0.75 4.49 4.55 1ddoG1 SER 226 HB2 -0.02 0.09 -0.05 -0.04 3.95 3.93 1ddoG1 SER 226 HB3 0.03 0.12 -0.11 -0.04 3.93 3.93 1ddoG1 PRO 227 HA -0.09 0.36 0.66 -0.51 4.44 4.86 1ddoG1 PRO 227 HB2 -0.05 -0.01 -0.10 -0.04 2.28 2.09 1ddoG1 PRO 227 HB3 -0.09 0.00 -0.03 -0.04 2.02 1.86 1ddoG1 PRO 227 HG2 0.01 0.09 0.05 -0.04 2.03 2.13 1ddoG1 PRO 227 HG3 -0.02 0.07 0.11 -0.04 2.03 2.15 1ddoG1 PRO 227 HD2 0.06 0.02 0.19 -0.04 3.68 3.91 1ddoG1 PRO 227 HD3 0.04 0.14 0.26 -0.04 3.65 4.05 1ddoG1 TYR 228 H -0.28 0.54 0.38 -0.55 8.29 8.38 1ddoG1 TYR 228 HA -0.14 0.17 0.74 -0.75 4.56 4.58 1ddoG1 TYR 228 HB2 -0.16 0.06 0.18 -0.04 3.06 3.10 1ddoG1 TYR 228 HB3 -0.20 0.03 0.01 -0.04 2.98 2.77 1ddoG1 TYR 228 HD2 -0.10 0.14 -0.32 -0.04 7.15 6.83 1ddoG1 TYR 228 HE2 -0.02 -0.00 -0.07 -0.04 6.85 6.72 1ddoG1 ILE 229 H 0.09 0.77 0.41 -0.55 8.25 8.97 1ddoG1 ILE 229 HA -0.04 0.30 1.13 -0.75 4.18 4.82 1ddoG1 ILE 229 HB 0.02 -0.03 0.23 -0.04 1.89 2.07 1ddoG1 ILE 229 HG12 -0.12 0.03 -0.13 -0.04 1.49 1.24 1ddoG1 ILE 229 HG13 -0.06 -0.06 -0.26 -0.04 1.21 0.79 1ddoG1 ILE 229 HG23 -0.05 -0.00 -0.17 -0.04 0.93 0.67 1ddoG1 ILE 229 HD13 -0.08 0.01 -0.07 -0.04 0.88 0.71 1ddoG1 ILE 230 H 0.03 0.56 0.24 -0.55 8.25 8.53 1ddoG1 ILE 230 HA 0.11 0.23 1.01 -0.75 4.18 4.78 1ddoG1 ILE 230 HB 0.05 -0.09 0.09 -0.04 1.89 1.90 1ddoG1 ILE 230 HG12 -0.01 0.07 -0.15 -0.04 1.49 1.36 1ddoG1 ILE 230 HG13 0.15 -0.13 -0.89 -0.04 1.21 0.30 1ddoG1 ILE 230 HG23 0.00 0.01 -0.26 -0.04 0.93 0.65 1ddoG1 ILE 230 HD13 -0.13 -0.03 -0.14 -0.04 0.88 0.54 1ddoG1 PRO 231 HA -0.05 -0.02 0.47 -0.51 4.44 4.34 1ddoG1 PRO 231 HB2 -0.02 0.13 -0.07 -0.04 2.28 2.28 1ddoG1 PRO 231 HB3 -0.05 0.18 -0.08 -0.04 2.02 2.03 1ddoG1 PRO 231 HG2 0.06 0.02 -0.10 -0.04 2.03 1.98 1ddoG1 PRO 231 HG3 0.02 -0.03 -0.64 -0.04 2.03 1.34 1ddoG1 PRO 231 HD2 0.16 0.03 0.06 -0.04 3.68 3.88 1ddoG1 PRO 231 HD3 0.04 0.22 -0.29 -0.04 3.65 3.59 1ddoG1 GLY 232 H -0.04 0.50 0.37 -0.55 8.43 8.72 1ddoG1 GLY 232 HA2 -0.02 0.19 0.75 -0.51 4.01 4.42 1ddoG1 GLY 232 HA3 -0.03 -0.08 0.40 -0.51 4.01 3.79 1ddoG1 LEU 233 H -0.04 0.09 0.13 -0.55 8.37 8.01 1ddoG1 LEU 233 HA -0.03 0.16 0.29 -0.75 4.35 4.01 1ddoG1 LEU 233 HB2 -0.03 -0.10 0.04 -0.04 1.64 1.51 1ddoG1 LEU 233 HB3 -0.03 0.05 -0.01 -0.04 1.64 1.60 1ddoG1 LEU 233 HG -0.05 -0.06 0.05 -0.04 1.64 1.54 1ddoG1 LEU 233 HD13 -0.06 0.00 0.01 -0.04 0.93 0.84 1ddoG1 LEU 233 HD23 -0.05 0.03 -0.16 -0.04 0.89 0.67 1ddoG1 GLN 234 H -0.03 -0.17 -0.16 -0.55 8.47 7.57 1ddoG1 GLN 234 HA -0.02 0.26 0.87 -0.75 4.36 4.72 1ddoG1 GLN 234 HB2 -0.02 -0.07 -0.11 -0.04 2.15 1.91 1ddoG1 GLN 234 HB3 -0.01 0.00 0.05 -0.04 2.02 2.02 1ddoG1 GLN 234 HG2 -0.02 0.00 -0.58 -0.04 2.40 1.76 1ddoG1 GLN 234 HG3 -0.01 -0.04 -0.12 -0.04 2.39 2.17 1ddoG1 GLN 234 HE21 -0.01 -0.02 -0.00 -0.04 6.97 6.90 1ddoG1 GLN 234 HE22 -0.01 -0.01 -0.05 -0.04 7.69 7.58 1ddoG1 ALA 235 H -0.04 -0.02 0.06 -0.55 8.40 7.86 1ddoG1 ALA 235 HA -0.04 0.13 0.49 -0.75 4.34 4.16 1ddoG1 ALA 235 HB3 -0.02 0.04 0.02 -0.04 1.41 1.41 1ddoG1 VAL 236 H -0.05 0.75 0.38 -0.55 8.24 8.77 1ddoG1 VAL 236 HA -0.06 0.24 1.19 -0.75 4.13 4.75 1ddoG1 VAL 236 HB -0.11 -0.05 -0.00 -0.04 2.12 1.91 1ddoG1 VAL 236 HG13 -0.09 0.01 -0.35 -0.04 0.97 0.50 1ddoG1 VAL 236 HG23 -0.18 -0.00 -0.14 -0.04 0.95 0.58 1ddoG1 THR 237 H -0.03 0.60 0.16 -0.55 8.28 8.48 1ddoG1 THR 237 HA -0.01 0.21 1.02 -0.75 4.39 4.85 1ddoG1 THR 237 HB 0.03 -0.02 0.23 -0.04 4.32 4.52 1ddoG1 THR 237 HG23 0.01 -0.02 -0.23 -0.04 1.22 0.94 1ddoG1 LEU 238 H -0.03 0.83 0.45 -0.55 8.37 9.07 1ddoG1 LEU 238 HA -0.18 0.17 0.89 -0.75 4.35 4.48 1ddoG1 LEU 238 HB2 -0.01 0.07 0.21 -0.04 1.64 1.87 1ddoG1 LEU 238 HB3 -0.11 -0.03 0.04 -0.04 1.64 1.49 1ddoG1 LEU 238 HG -0.28 0.02 0.02 -0.04 1.64 1.35 1ddoG1 LEU 238 HD13 -0.12 0.03 -0.17 -0.04 0.93 0.62 1ddoG1 LEU 238 HD23 -0.09 -0.01 -0.09 -0.04 0.89 0.67 1ddoG1 GLY 239 H -0.49 0.73 0.47 -0.55 8.43 8.59 1ddoG1 GLY 239 HA2 -0.35 0.16 1.11 -0.51 4.01 4.41 1ddoG1 GLY 239 HA3 -1.32 -0.01 0.34 -0.51 4.01 2.51 1ddoG1 GLY 240 H -0.18 0.10 0.26 -0.55 8.43 8.07 1ddoG1 GLY 240 HA2 0.06 0.22 0.07 -0.51 4.01 3.85 1ddoG1 GLY 240 HA3 -0.07 0.11 0.58 -0.51 4.01 4.13 1ddoG1 THR 241 H 0.17 0.10 0.34 -0.55 8.28 8.34 1ddoG1 THR 241 HA 0.15 0.21 0.73 -0.75 4.39 4.73 1ddoG1 THR 241 HB 0.10 -0.05 0.16 -0.04 4.32 4.50 1ddoG1 THR 241 HG23 0.06 0.02 -0.12 -0.04 1.22 1.14 1ddoG1 PHE 242 H 0.24 0.13 -0.01 -0.55 8.34 8.15 1ddoG1 PHE 242 HA 0.03 0.27 0.75 -0.75 4.62 4.91 1ddoG1 PHE 242 HB2 0.12 0.06 -0.19 -0.04 3.15 3.10 1ddoG1 PHE 242 HB3 0.06 0.11 0.16 -0.04 3.06 3.35 1ddoG1 PHE 242 HD2 -0.53 -0.00 -0.40 -0.04 7.28 6.31 1ddoG1 PHE 242 HE2 -0.32 -0.05 -0.05 -0.04 7.38 6.92 1ddoG1 PHE 242 HZ -0.12 -0.06 -0.04 -0.04 7.32 7.06 1ddoG1 GLN 243 H 0.11 0.57 0.17 -0.55 8.47 8.78 1ddoG1 GLN 243 HA 0.15 0.15 0.86 -0.75 4.36 4.77 1ddoG1 GLN 243 HB2 0.07 -0.07 0.24 -0.04 2.15 2.35 1ddoG1 GLN 243 HB3 0.07 0.04 0.05 -0.04 2.02 2.14 1ddoG1 GLN 243 HG2 0.09 0.05 -0.03 -0.04 2.40 2.47 1ddoG1 GLN 243 HG3 0.12 -0.11 -0.14 -0.04 2.39 2.22 1ddoG1 GLN 243 HE21 0.07 -0.07 -0.03 -0.04 6.97 6.90 1ddoG1 GLN 243 HE22 0.07 0.05 -0.02 -0.04 7.69 7.75 1ddoG1 VAL 244 H 0.13 0.21 0.21 -0.55 8.24 8.24 1ddoG1 VAL 244 HA 0.05 0.26 0.73 -0.75 4.13 4.41 1ddoG1 VAL 244 HB 0.04 -0.01 0.13 -0.04 2.12 2.23 1ddoG1 VAL 244 HG13 0.02 0.02 -0.14 -0.04 0.97 0.83 1ddoG1 VAL 244 HG23 0.17 0.00 0.05 -0.04 0.95 1.13 1ddoG1 GLY 245 H -0.15 0.75 0.33 -0.55 8.43 8.82 1ddoG1 GLY 245 HA2 -0.06 -0.01 0.40 -0.51 4.01 3.82 1ddoG1 GLY 245 HA3 0.01 0.13 0.73 -0.51 4.01 4.37 1ddoG1 ASN 246 H -0.05 0.32 -0.42 -0.55 8.53 7.83 1ddoG1 ASN 246 HA 0.06 0.07 0.63 -0.75 4.76 4.77 1ddoG1 ASN 246 HB2 0.06 0.03 0.02 -0.04 2.88 2.95 1ddoG1 ASN 246 HB3 0.05 0.05 0.13 -0.04 2.79 2.99 1ddoG1 ASN 246 HD21 0.10 -0.01 0.00 -0.04 7.03 7.08 1ddoG1 ASN 246 HD22 0.08 0.02 -0.00 -0.04 7.74 7.80 1ddoG1 TRP 247 H 0.23 0.17 0.19 -0.55 7.97 8.01 1ddoG1 TRP 247 HA -0.51 0.21 0.89 -0.75 4.62 4.46 1ddoG1 TRP 247 HB2 -0.07 0.01 0.07 -0.04 3.23 3.20 1ddoG1 TRP 247 HB3 -0.14 -0.04 0.13 -0.04 3.23 3.14 1ddoG1 TRP 247 HD1 -0.08 0.13 0.01 -0.04 7.22 7.23 1ddoG1 TRP 247 HE1 -0.10 0.03 0.02 -0.04 10.20 10.11 1ddoG1 TRP 247 HE3 -0.66 -0.01 0.01 -0.04 7.59 6.89 1ddoG1 TRP 247 HZ2 -0.18 0.07 -0.01 -0.04 7.44 7.28 1ddoG1 TRP 247 HZ3 -0.29 -0.06 -0.07 -0.04 7.13 6.67 1ddoG1 TRP 247 HH2 -0.49 -0.01 -0.24 -0.04 7.19 6.41 1ddoG1 ASN 248 H 0.23 0.01 -0.17 -0.55 8.53 8.05 1ddoG1 ASN 248 HA 0.25 0.07 0.51 -0.75 4.76 4.84 1ddoG1 ASN 248 HB2 0.15 0.02 0.09 -0.04 2.88 3.09 1ddoG1 ASN 248 HB3 0.16 -0.00 0.09 -0.04 2.79 3.00 1ddoG1 ASN 248 HD21 0.08 0.12 -0.11 -0.04 7.03 7.09 1ddoG1 ASN 248 HD22 0.10 -0.05 -0.05 -0.04 7.74 7.70 1ddoG1 GLU 249 H 0.30 0.14 0.16 -0.55 8.60 8.66 1ddoG1 GLU 249 HA 0.21 0.49 1.66 -0.75 4.29 5.90 1ddoG1 GLU 249 HB2 0.11 0.01 0.13 -0.04 2.09 2.30 1ddoG1 GLU 249 HB3 0.75 0.03 -0.10 -0.04 1.99 2.63 1ddoG1 GLU 249 HG2 0.33 0.01 0.05 -0.04 2.34 2.69 1ddoG1 GLU 249 HG3 0.20 -0.00 -0.04 -0.04 2.34 2.46 1ddoG1 ILE 250 H 0.12 0.05 -0.30 -0.55 8.25 7.57 1ddoG1 ILE 250 HA 0.06 0.19 0.79 -0.75 4.18 4.46 1ddoG1 ILE 250 HB 0.06 -0.05 -0.16 -0.04 1.89 1.71 1ddoG1 ILE 250 HG12 0.10 -0.15 -0.07 -0.04 1.49 1.32 1ddoG1 ILE 250 HG13 0.06 0.02 -0.03 -0.04 1.21 1.22 1ddoG1 ILE 250 HG23 0.03 0.05 -0.01 -0.04 0.93 0.95 1ddoG1 ILE 250 HD13 0.06 0.04 -0.05 -0.04 0.88 0.88 1ddoG1 ASN 251 H 0.01 0.15 0.09 -0.55 8.53 8.23 1ddoG1 ASN 251 HA 0.02 0.05 0.24 -0.75 4.76 4.31 1ddoG1 ASN 251 HB2 -0.01 0.00 -0.05 -0.04 2.88 2.78 1ddoG1 ASN 251 HB3 0.02 0.01 -0.08 -0.04 2.79 2.70 1ddoG1 ASN 251 HD21 -0.13 0.20 -0.06 -0.04 7.03 7.00 1ddoG1 ASN 251 HD22 -0.06 -0.02 -0.01 -0.04 7.74 7.61 1ddoG1 ASN 252 H 0.05 0.12 0.14 -0.55 8.53 8.30 1ddoG1 ASN 252 HA 0.03 0.12 0.66 -0.75 4.76 4.82 1ddoG1 ASN 252 HB2 0.05 0.13 0.00 -0.04 2.88 3.03 1ddoG1 ASN 252 HB3 0.06 0.05 0.13 -0.04 2.79 2.98 1ddoG1 ASN 252 HD21 0.05 0.03 0.00 -0.04 7.03 7.08 1ddoG1 ASN 252 HD22 0.06 0.12 -0.00 -0.04 7.74 7.87 1ddoG1 ILE 253 H 0.01 0.22 0.12 -0.55 8.25 8.05 1ddoG1 ILE 253 HA -0.03 0.12 0.24 -0.75 4.18 3.77 1ddoG1 ILE 253 HB -0.00 -0.03 0.16 -0.04 1.89 1.98 1ddoG1 ILE 253 HG12 -0.13 0.01 0.02 -0.04 1.49 1.35 1ddoG1 ILE 253 HG13 -0.06 0.04 0.04 -0.04 1.21 1.18 1ddoG1 ILE 253 HG23 0.01 0.03 -0.35 -0.04 0.93 0.57 1ddoG1 ILE 253 HD13 -0.08 0.02 -0.02 -0.04 0.88 0.76 1ddoG1 GLN 254 H 0.04 0.09 -0.14 -0.55 8.47 7.92 1ddoG1 GLN 254 HA 0.07 0.11 0.24 -0.75 4.36 4.02 1ddoG1 GLN 254 HB2 0.05 0.01 0.10 -0.04 2.15 2.26 1ddoG1 GLN 254 HB3 0.06 -0.03 0.08 -0.04 2.02 2.09 1ddoG1 GLN 254 HG2 0.06 0.02 -0.08 -0.04 2.40 2.36 1ddoG1 GLN 254 HG3 0.05 0.03 0.02 -0.04 2.39 2.45 1ddoG1 GLN 254 HE21 0.04 0.02 -0.01 -0.04 6.97 6.98 1ddoG1 GLN 254 HE22 0.04 0.02 -0.02 -0.04 7.69 7.69 1ddoG1 ASP 255 H 0.07 0.03 -0.26 -0.55 8.40 7.70 1ddoG1 ASP 255 HA 0.07 0.09 0.19 -0.75 4.63 4.23 1ddoG1 ASP 255 HB2 0.07 0.00 0.09 -0.04 2.71 2.84 1ddoG1 ASP 255 HB3 0.07 0.05 -0.03 -0.04 2.70 2.74 1ddoG1 HIS 256 H 0.17 0.47 -0.24 -0.55 8.41 8.27 1ddoG1 HIS 256 HA 0.07 -0.02 0.29 -0.75 4.63 4.21 1ddoG1 HIS 256 HB2 0.02 -0.06 0.04 -0.04 3.26 3.22 1ddoG1 HIS 256 HB3 0.02 0.14 0.21 -0.04 3.20 3.53 1ddoG1 HIS 256 HD2 0.02 0.04 -0.37 -0.04 6.97 6.62 1ddoG1 HIS 256 HE1 -0.15 0.02 -0.05 -0.04 7.75 7.53 1ddoG1 ASN 257 H 0.24 0.72 -0.05 -0.55 8.53 8.89 1ddoG1 ASN 257 HA 0.27 -0.02 0.26 -0.75 4.76 4.51 1ddoG1 ASN 257 HB2 0.12 0.09 0.07 -0.04 2.88 3.12 1ddoG1 ASN 257 HB3 0.14 -0.06 0.01 -0.04 2.79 2.85 1ddoG1 ASN 257 HD21 0.05 -0.07 -0.10 -0.04 7.03 6.86 1ddoG1 ASN 257 HD22 0.08 -0.05 -0.08 -0.04 7.74 7.65 1ddoG1 THR 258 H 0.10 0.49 -0.10 -0.55 8.28 8.21 1ddoG1 THR 258 HA 0.07 0.06 0.60 -0.75 4.39 4.37 1ddoG1 THR 258 HB 0.05 -0.03 0.09 -0.04 4.32 4.40 1ddoG1 THR 258 HG23 0.07 -0.01 -0.09 -0.04 1.22 1.15 1ddoG1 ILE 259 H 0.05 0.74 -0.11 -0.55 8.25 8.37 1ddoG1 ILE 259 HA -0.05 0.10 0.34 -0.75 4.18 3.82 1ddoG1 ILE 259 HB -0.02 0.04 0.11 -0.04 1.89 1.99 1ddoG1 ILE 259 HG12 -0.02 0.04 -0.17 -0.04 1.49 1.30 1ddoG1 ILE 259 HG13 0.03 0.47 -0.01 -0.04 1.21 1.65 1ddoG1 ILE 259 HG23 -0.10 -0.01 -0.32 -0.04 0.93 0.45 1ddoG1 ILE 259 HD13 -0.01 -0.07 -0.22 -0.04 0.88 0.54 1ddoG1 TRP 260 H 0.10 0.73 0.02 -0.55 7.97 8.27 1ddoG1 TRP 260 HA -0.12 -0.02 0.30 -0.75 4.62 4.03 1ddoG1 TRP 260 HB2 -0.38 -0.01 0.09 -0.04 3.23 2.89 1ddoG1 TRP 260 HB3 -0.12 0.03 0.12 -0.04 3.23 3.23 1ddoG1 TRP 260 HD1 -0.00 0.01 -0.29 -0.04 7.22 6.90 1ddoG1 TRP 260 HE1 0.02 0.02 -0.10 -0.04 10.20 10.10 1ddoG1 TRP 260 HE3 -0.15 -0.05 -0.03 -0.04 7.59 7.32 1ddoG1 TRP 260 HZ2 0.03 0.10 -0.16 -0.04 7.44 7.38 1ddoG1 TRP 260 HZ3 -0.03 -0.05 -0.11 -0.04 7.13 6.89 1ddoG1 TRP 260 HH2 0.03 0.18 -0.06 -0.04 7.19 7.30 1ddoG1 GLU 261 H 0.15 0.65 -0.22 -0.55 8.60 8.63 1ddoG1 GLU 261 HA 0.02 0.01 0.30 -0.75 4.29 3.87 1ddoG1 GLU 261 HB2 0.07 0.06 0.11 -0.04 2.09 2.29 1ddoG1 GLU 261 HB3 0.06 -0.06 0.04 -0.04 1.99 1.99 1ddoG1 GLU 261 HG2 0.21 -0.05 0.01 -0.04 2.34 2.47 1ddoG1 GLU 261 HG3 0.23 0.11 0.13 -0.04 2.34 2.77 1ddoG1 GLY 262 H -0.05 0.60 -0.27 -0.55 8.43 8.17 1ddoG1 GLY 262 HA2 -0.03 -0.00 0.44 -0.51 4.01 3.91 1ddoG1 GLY 262 HA3 -0.04 0.08 0.39 -0.51 4.01 3.93 1ddoG1 CYS 263 H -0.23 0.69 -0.02 -0.55 8.50 8.40 1ddoG1 CYS 263 HA -0.15 0.02 0.49 -0.75 4.58 4.19 1ddoG1 CYS 263 HB2 -0.44 0.09 0.14 -0.04 2.97 2.72 1ddoG1 CYS 263 HB3 -0.29 -0.05 0.02 -0.04 2.97 2.61 1ddoG1 CYS 264 H -0.55 0.64 -0.10 -0.55 8.50 7.94 1ddoG1 CYS 264 HA -0.32 0.00 0.08 -0.75 4.58 3.59 1ddoG1 CYS 264 HB2 -0.96 0.14 0.08 -0.04 2.97 2.19 1ddoG1 CYS 264 HB3 -0.20 0.05 0.02 -0.04 2.97 2.80 1ddoG1 ARG 265 H -0.11 0.31 -0.76 -0.55 8.46 7.34 1ddoG1 ARG 265 HA -0.02 0.02 0.36 -0.75 4.34 3.94 1ddoG1 ARG 265 HB2 -0.02 0.13 0.15 -0.04 1.90 2.12 1ddoG1 ARG 265 HB3 0.01 0.04 0.03 -0.04 1.80 1.84 1ddoG1 ARG 265 HG2 0.02 -0.01 0.05 -0.04 1.67 1.69 1ddoG1 ARG 265 HG3 0.01 -0.05 0.03 -0.04 1.67 1.62 1ddoG1 ARG 265 HD2 0.01 -0.03 0.01 -0.04 3.22 3.17 1ddoG1 ARG 265 HD3 0.03 0.00 -0.02 -0.04 3.22 3.19 1ddoG1 LEU 266 H -0.05 0.38 -0.02 -0.55 8.37 8.14 1ddoG1 LEU 266 HA 0.07 -0.03 0.40 -0.75 4.35 4.04 1ddoG1 LEU 266 HB2 0.00 0.01 0.14 -0.04 1.64 1.76 1ddoG1 LEU 266 HB3 -0.05 0.09 0.18 -0.04 1.64 1.82 1ddoG1 LEU 266 HG 0.02 0.00 -0.13 -0.04 1.64 1.48 1ddoG1 LEU 266 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.84 1ddoG1 LEU 266 HD23 -0.08 -0.03 -0.14 -0.04 0.89 0.61 1ddoG1 GLU 267 H -0.06 0.50 -0.50 -0.55 8.60 7.99 1ddoG1 GLU 267 HA 0.00 0.16 0.72 -0.75 4.29 4.42 1ddoG1 GLU 267 HB2 -0.05 0.02 -0.09 -0.04 2.09 1.93 1ddoG1 GLU 267 HB3 -0.02 -0.20 0.14 -0.04 1.99 1.87 1ddoG1 GLU 267 HG2 0.03 0.17 -0.07 -0.04 2.34 2.43 1ddoG1 GLU 267 HG3 0.01 -0.05 -0.04 -0.04 2.34 2.22 1ddoG1 PRO 268 HA -0.00 0.20 0.35 -0.51 4.44 4.48 1ddoG1 PRO 268 HB2 0.00 -0.03 0.01 -0.04 2.28 2.22 1ddoG1 PRO 268 HB3 0.01 -0.01 0.12 -0.04 2.02 2.10 1ddoG1 PRO 268 HG2 -0.01 0.02 0.08 -0.04 2.03 2.08 1ddoG1 PRO 268 HG3 -0.00 0.12 0.12 -0.04 2.03 2.23 1ddoG1 PRO 268 HD2 -0.01 0.12 0.10 -0.04 3.68 3.86 1ddoG1 PRO 268 HD3 -0.01 0.36 -0.40 -0.04 3.65 3.56 1ddoG1 THR 269 H 0.09 0.14 -0.57 -0.55 8.28 7.39 1ddoG1 THR 269 HA 0.06 0.12 0.52 -0.75 4.39 4.33 1ddoG1 THR 269 HB -0.00 -0.01 0.06 -0.04 4.32 4.33 1ddoG1 THR 269 HG23 0.08 0.01 -0.04 -0.04 1.22 1.23 1ddoG1 LEU 270 H 0.09 0.81 -0.09 -0.55 8.37 8.63 1ddoG1 LEU 270 HA 0.22 -0.03 0.26 -0.75 4.35 4.04 1ddoG1 LEU 270 HB2 -0.22 0.16 0.00 -0.04 1.64 1.54 1ddoG1 LEU 270 HB3 -0.40 -0.06 0.00 -0.04 1.64 1.14 1ddoG1 LEU 270 HG -0.05 0.02 0.02 -0.04 1.64 1.58 1ddoG1 LEU 270 HD13 -0.33 0.01 -0.19 -0.04 0.93 0.38 1ddoG1 LEU 270 HD23 -0.11 -0.03 -0.05 -0.04 0.89 0.66 1ddoG1 LYS 271 H 0.13 0.32 -1.11 -0.55 8.42 7.20 1ddoG1 LYS 271 HA 0.25 -0.03 0.20 -0.75 4.32 3.99 1ddoG1 LYS 271 HB2 0.11 -0.10 0.11 -0.04 1.87 1.95 1ddoG1 LYS 271 HB3 0.09 0.32 0.18 -0.04 1.79 2.34 1ddoG1 LYS 271 HG2 0.05 0.05 0.04 -0.04 1.46 1.56 1ddoG1 LYS 271 HG3 0.07 -0.04 -0.26 -0.04 1.46 1.18 1ddoG1 LYS 271 HD2 0.03 -0.06 -0.00 -0.04 1.69 1.62 1ddoG1 LYS 271 HD3 0.02 0.03 0.01 -0.04 1.68 1.70 1ddoG1 LYS 271 HE2 -0.04 0.00 -0.01 -0.04 2.99 2.89 1ddoG1 LYS 271 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1ddoG1 ASP 272 H 0.28 0.38 -0.58 -0.55 8.40 7.94 1ddoG1 ASP 272 HA 0.16 0.19 0.92 -0.75 4.63 5.15 1ddoG1 ASP 272 HB2 0.08 0.02 -0.01 -0.04 2.71 2.75 1ddoG1 ASP 272 HB3 0.09 -0.07 0.12 -0.04 2.70 2.80 1ddoG1 ALA 273 H 0.38 0.66 -0.00 -0.55 8.40 8.89 1ddoG1 ALA 273 HA 0.32 0.17 0.68 -0.75 4.34 4.75 1ddoG1 ALA 273 HB3 0.21 -0.05 -0.00 -0.04 1.41 1.53 1ddoG1 LYS 274 H 0.15 0.29 0.33 -0.55 8.42 8.63 1ddoG1 LYS 274 HA 0.07 0.09 0.59 -0.75 4.32 4.31 1ddoG1 LYS 274 HB2 0.07 -0.08 0.20 -0.04 1.87 2.01 1ddoG1 LYS 274 HB3 0.05 0.03 0.07 -0.04 1.79 1.90 1ddoG1 LYS 274 HG2 0.07 0.03 0.05 -0.04 1.46 1.57 1ddoG1 LYS 274 HG3 0.12 0.09 0.13 -0.04 1.46 1.75 1ddoG1 LYS 274 HD2 0.07 -0.03 0.06 -0.04 1.69 1.75 1ddoG1 LYS 274 HD3 0.05 -0.01 0.04 -0.04 1.68 1.71 1ddoG1 LYS 274 HE2 0.05 0.01 0.03 -0.04 2.99 3.04 1ddoG1 LYS 274 HE3 0.08 0.03 0.04 -0.04 2.99 3.10 1ddoG1 ILE 275 H 0.01 0.16 0.14 -0.55 8.25 8.01 1ddoG1 ILE 275 HA 0.10 0.09 0.79 -0.75 4.18 4.40 1ddoG1 ILE 275 HB -0.04 -0.02 0.17 -0.04 1.89 1.96 1ddoG1 ILE 275 HG12 0.12 0.01 -0.05 -0.04 1.49 1.53 1ddoG1 ILE 275 HG13 -0.24 0.08 -0.01 -0.04 1.21 0.99 1ddoG1 ILE 275 HG23 0.04 -0.00 -0.20 -0.04 0.93 0.73 1ddoG1 ILE 275 HD13 -0.21 -0.01 -0.02 -0.04 0.88 0.59 1ddoG1 VAL 276 H 0.07 0.76 0.45 -0.55 8.24 8.98 1ddoG1 VAL 276 HA 0.03 0.28 1.13 -0.75 4.13 4.81 1ddoG1 VAL 276 HB 0.04 -0.01 0.08 -0.04 2.12 2.18 1ddoG1 VAL 276 HG13 0.04 0.00 -0.18 -0.04 0.97 0.79 1ddoG1 VAL 276 HG23 0.09 -0.01 -0.30 -0.04 0.95 0.68 1ddoG1 GLY 277 H 0.08 0.34 0.25 -0.55 8.43 8.55 1ddoG1 GLY 277 HA2 -0.07 0.06 0.35 -0.51 4.01 3.84 1ddoG1 GLY 277 HA3 0.04 0.10 0.47 -0.51 4.01 4.11 1ddoG1 GLU 278 H -0.46 0.27 0.26 -0.55 8.60 8.13 1ddoG1 GLU 278 HA 0.02 0.29 1.25 -0.75 4.29 5.10 1ddoG1 GLU 278 HB2 -0.10 -0.06 0.04 -0.04 2.09 1.92 1ddoG1 GLU 278 HB3 0.02 0.02 0.13 -0.04 1.99 2.12 1ddoG1 GLU 278 HG2 0.06 0.04 -0.31 -0.04 2.34 2.08 1ddoG1 GLU 278 HG3 0.01 -0.01 -0.08 -0.04 2.34 2.22 1ddoG1 TYR 279 H 0.15 0.63 0.46 -0.55 8.29 8.97 1ddoG1 TYR 279 HA -0.00 0.15 0.92 -0.75 4.56 4.87 1ddoG1 TYR 279 HB2 -0.01 -0.02 -0.05 -0.04 3.06 2.93 1ddoG1 TYR 279 HB3 -0.02 0.04 0.00 -0.04 2.98 2.97 1ddoG1 TYR 279 HD2 -0.01 0.03 -0.17 -0.04 7.15 6.96 1ddoG1 TYR 279 HE2 -0.02 -0.01 -0.18 -0.04 6.85 6.60 1ddoG1 THR 280 H 0.05 0.29 0.23 -0.55 8.28 8.30 1ddoG1 THR 280 HA -0.02 0.38 1.29 -0.75 4.39 5.28 1ddoG1 THR 280 HB -0.07 0.04 -0.06 -0.04 4.32 4.19 1ddoG1 THR 280 HG23 0.01 -0.01 -0.34 -0.04 1.22 0.84 1ddoG1 GLY 281 H -0.20 0.64 0.43 -0.55 8.43 8.75 1ddoG1 GLY 281 HA2 -0.42 0.15 0.71 -0.51 4.01 3.94 1ddoG1 GLY 281 HA3 -0.16 -0.00 0.29 -0.51 4.01 3.62 1ddoG1 PHE 282 H -0.27 0.12 0.12 -0.55 8.34 7.76 1ddoG1 PHE 282 HA -0.27 0.27 0.95 -0.75 4.62 4.81 1ddoG1 PHE 282 HB2 -0.48 -0.10 0.14 -0.04 3.15 2.66 1ddoG1 PHE 282 HB3 -0.63 -0.02 -0.06 -0.04 3.06 2.30 1ddoG1 PHE 282 HD2 -0.09 -0.04 -0.08 -0.04 7.28 7.04 1ddoG1 PHE 282 HE2 0.18 0.05 -0.22 -0.04 7.38 7.35 1ddoG1 PHE 282 HZ 0.20 0.05 -0.90 -0.04 7.32 6.63 1ddoG1 ARG 283 H -0.22 1.06 0.26 -0.55 8.46 9.00 1ddoG1 ARG 283 HA -0.13 0.06 0.37 -0.75 4.34 3.89 1ddoG1 ARG 283 HB2 -0.38 -0.06 0.13 -0.04 1.90 1.55 1ddoG1 ARG 283 HB3 -0.14 -0.09 -0.39 -0.04 1.80 1.13 1ddoG1 ARG 283 HG2 -0.17 -0.06 -0.05 -0.04 1.67 1.35 1ddoG1 ARG 283 HG3 -0.31 0.22 0.08 -0.04 1.67 1.63 1ddoG1 ARG 283 HD2 -1.31 0.01 -0.02 -0.04 3.22 1.85 1ddoG1 ARG 283 HD3 -0.35 -0.15 -0.04 -0.04 3.22 2.64 1ddoG1 PRO 284 HA -0.15 0.16 0.41 -0.51 4.44 4.35 1ddoG1 PRO 284 HB2 0.03 -0.07 0.14 -0.04 2.28 2.34 1ddoG1 PRO 284 HB3 -0.07 -0.17 0.17 -0.04 2.02 1.92 1ddoG1 PRO 284 HG2 0.01 -0.21 0.12 -0.04 2.03 1.91 1ddoG1 PRO 284 HG3 0.04 -0.06 0.15 -0.04 2.03 2.12 1ddoG1 PRO 284 HD2 -0.05 0.40 0.17 -0.04 3.68 4.16 1ddoG1 PRO 284 HD3 -0.08 0.13 0.30 -0.04 3.65 3.96 1ddoG1 VAL 285 H -0.09 0.81 0.40 -0.55 8.24 8.82 1ddoG1 VAL 285 HA 0.06 -0.03 0.45 -0.75 4.13 3.85 1ddoG1 VAL 285 HB -0.00 0.20 0.15 -0.04 2.12 2.43 1ddoG1 VAL 285 HG13 0.06 0.01 -0.23 -0.04 0.97 0.78 1ddoG1 VAL 285 HG23 0.09 0.01 -0.02 -0.04 0.95 0.99 1ddoG1 ARG 286 H 0.07 0.31 0.18 -0.55 8.46 8.46 1ddoG1 ARG 286 HA 0.04 0.39 0.53 -0.75 4.34 4.54 1ddoG1 ARG 286 HB2 0.06 -0.10 -0.32 -0.04 1.90 1.50 1ddoG1 ARG 286 HB3 0.01 0.08 -0.04 -0.04 1.80 1.81 1ddoG1 ARG 286 HG2 0.00 -0.00 -0.00 -0.04 1.67 1.63 1ddoG1 ARG 286 HG3 0.05 -0.05 -0.21 -0.04 1.67 1.41 1ddoG1 ARG 286 HD2 0.10 -0.13 -0.11 -0.04 3.22 3.03 1ddoG1 ARG 286 HD3 -0.13 0.09 0.01 -0.04 3.22 3.16 1ddoG1 PRO 287 HA -0.01 0.03 0.42 -0.51 4.44 4.37 1ddoG1 PRO 287 HB2 -0.00 0.01 -0.02 -0.04 2.28 2.23 1ddoG1 PRO 287 HB3 -0.01 0.02 0.09 -0.04 2.02 2.07 1ddoG1 PRO 287 HG2 0.00 0.03 0.09 -0.04 2.03 2.12 1ddoG1 PRO 287 HG3 -0.00 0.06 0.11 -0.04 2.03 2.16 1ddoG1 PRO 287 HD2 0.01 0.07 0.16 -0.04 3.68 3.88 1ddoG1 PRO 287 HD3 0.02 0.40 0.24 -0.04 3.65 4.27 1ddoG1 GLN 288 H 0.01 0.30 -0.20 -0.55 8.47 8.03 1ddoG1 GLN 288 HA 0.05 0.09 0.71 -0.75 4.36 4.45 1ddoG1 GLN 288 HB2 -0.00 0.02 -0.04 -0.04 2.15 2.10 1ddoG1 GLN 288 HB3 0.02 -0.01 0.09 -0.04 2.02 2.08 1ddoG1 GLN 288 HG2 -0.01 0.07 -0.14 -0.04 2.40 2.28 1ddoG1 GLN 288 HG3 -0.01 -0.03 -0.18 -0.04 2.39 2.13 1ddoG1 GLN 288 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 1ddoG1 GLN 288 HE22 0.00 0.07 -0.02 -0.04 7.69 7.71 1ddoG1 VAL 289 H 0.14 0.04 0.04 -0.55 8.24 7.91 1ddoG1 VAL 289 HA -0.15 0.14 0.44 -0.75 4.13 3.80 1ddoG1 VAL 289 HB 0.26 -0.06 -0.03 -0.04 2.12 2.25 1ddoG1 VAL 289 HG13 -0.30 -0.02 -0.43 -0.04 0.97 0.17 1ddoG1 VAL 289 HG23 0.07 -0.01 -0.20 -0.04 0.95 0.77 1ddoG1 ARG 290 H -0.42 0.73 0.28 -0.55 8.46 8.50 1ddoG1 ARG 290 HA -0.15 0.17 0.80 -0.75 4.34 4.40 1ddoG1 ARG 290 HB2 -0.47 0.04 -0.02 -0.04 1.90 1.41 1ddoG1 ARG 290 HB3 -1.28 -0.10 0.10 -0.04 1.80 0.48 1ddoG1 ARG 290 HG2 -0.24 -0.04 -0.31 -0.04 1.67 1.03 1ddoG1 ARG 290 HG3 -0.18 0.04 -0.09 -0.04 1.67 1.40 1ddoG1 ARG 290 HD2 -0.17 0.01 -0.07 -0.04 3.22 2.95 1ddoG1 ARG 290 HD3 -0.35 -0.05 -0.09 -0.04 3.22 2.69 1ddoG1 LEU 291 H 0.00 0.30 -0.07 -0.55 8.37 8.05 1ddoG1 LEU 291 HA -0.01 0.72 0.87 -0.75 4.35 5.17 1ddoG1 LEU 291 HB2 -0.11 -0.06 -0.15 -0.04 1.64 1.28 1ddoG1 LEU 291 HB3 0.06 -0.06 -0.05 -0.04 1.64 1.55 1ddoG1 LEU 291 HG -0.04 -0.05 -0.04 -0.04 1.64 1.47 1ddoG1 LEU 291 HD13 -0.04 0.04 -0.20 -0.04 0.93 0.69 1ddoG1 LEU 291 HD23 -0.47 0.00 -0.00 -0.04 0.89 0.38 1ddoG1 GLU 292 H 0.08 0.36 0.23 -0.55 8.60 8.72 1ddoG1 GLU 292 HA 0.06 0.07 0.60 -0.75 4.29 4.26 1ddoG1 GLU 292 HB2 0.05 0.05 0.12 -0.04 2.09 2.27 1ddoG1 GLU 292 HB3 0.05 0.03 -0.27 -0.04 1.99 1.76 1ddoG1 GLU 292 HG2 0.11 -0.15 -0.12 -0.04 2.34 2.14 1ddoG1 GLU 292 HG3 0.13 0.22 -0.36 -0.04 2.34 2.30 1ddoG1 ARG 293 H 0.04 0.11 0.19 -0.55 8.46 8.25 1ddoG1 ARG 293 HA -0.02 0.27 0.84 -0.75 4.34 4.69 1ddoG1 ARG 293 HB2 0.01 -0.04 0.09 -0.04 1.90 1.92 1ddoG1 ARG 293 HB3 0.01 -0.02 0.12 -0.04 1.80 1.87 1ddoG1 ARG 293 HG2 -0.02 -0.02 -0.10 -0.04 1.67 1.49 1ddoG1 ARG 293 HG3 -0.03 0.03 0.02 -0.04 1.67 1.65 1ddoG1 ARG 293 HD2 -0.02 -0.00 -0.10 -0.04 3.22 3.06 1ddoG1 ARG 293 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.11 1ddoG1 GLU 294 H -0.06 0.45 0.31 -0.55 8.60 8.76 1ddoG1 GLU 294 HA 0.01 0.04 0.61 -0.75 4.29 4.20 1ddoG1 GLU 294 HB2 0.15 0.06 -0.13 -0.04 2.09 2.13 1ddoG1 GLU 294 HB3 0.03 -0.04 -0.01 -0.04 1.99 1.94 1ddoG1 GLU 294 HG2 -0.00 0.05 -0.43 -0.04 2.34 1.92 1ddoG1 GLU 294 HG3 0.03 -0.00 0.01 -0.04 2.34 2.34 1ddoG1 GLN 295 H -0.03 0.13 0.12 -0.55 8.47 8.14 1ddoG1 GLN 295 HA -0.06 0.16 0.75 -0.75 4.36 4.46 1ddoG1 GLN 295 HB2 -0.05 -0.04 0.10 -0.04 2.15 2.12 1ddoG1 GLN 295 HB3 -0.06 0.09 -0.04 -0.04 2.02 1.98 1ddoG1 GLN 295 HG2 -0.04 0.03 -0.07 -0.04 2.40 2.28 1ddoG1 GLN 295 HG3 -0.03 -0.08 -0.01 -0.04 2.39 2.23 1ddoG1 GLN 295 HE21 -0.03 0.03 -0.04 -0.04 6.97 6.88 1ddoG1 GLN 295 HE22 -0.04 -0.02 -0.05 -0.04 7.69 7.54 1ddoG1 LEU 296 H -0.08 0.79 0.34 -0.55 8.37 8.87 1ddoG1 LEU 296 HA -0.20 0.12 0.92 -0.75 4.35 4.43 1ddoG1 LEU 296 HB2 0.01 0.11 0.08 -0.04 1.64 1.80 1ddoG1 LEU 296 HB3 -0.37 -0.07 -0.07 -0.04 1.64 1.08 1ddoG1 LEU 296 HG -0.10 0.04 -0.20 -0.04 1.64 1.34 1ddoG1 LEU 296 HD13 0.20 -0.03 -0.05 -0.04 0.93 1.01 1ddoG1 LEU 296 HD23 -0.07 0.11 -0.01 -0.04 0.89 0.88 1ddoG1 ARG 297 H -0.39 0.17 0.09 -0.55 8.46 7.78 1ddoG1 ARG 297 HA -0.20 0.45 0.97 -0.75 4.34 4.80 1ddoG1 ARG 297 HB2 -0.15 -0.05 0.03 -0.04 1.90 1.69 1ddoG1 ARG 297 HB3 -0.10 0.05 -0.10 -0.04 1.80 1.62 1ddoG1 ARG 297 HG2 -0.08 0.11 -0.13 -0.04 1.67 1.53 1ddoG1 ARG 297 HG3 -0.12 -0.12 -0.54 -0.04 1.67 0.85 1ddoG1 ARG 297 HD2 -0.07 -0.04 -0.09 -0.04 3.22 2.99 1ddoG1 ARG 297 HD3 -0.05 0.03 -0.10 -0.04 3.22 3.06 1ddoG1 PHE 298 H 0.02 0.52 0.02 -0.55 8.34 8.36 1ddoG1 PHE 298 HA 0.02 0.13 0.83 -0.75 4.62 4.85 1ddoG1 PHE 298 HB2 0.02 0.01 0.17 -0.04 3.15 3.31 1ddoG1 PHE 298 HB3 0.02 -0.01 0.04 -0.04 3.06 3.07 1ddoG1 PHE 298 HD2 0.03 0.06 -0.07 -0.04 7.28 7.26 1ddoG1 PHE 298 HE2 0.07 0.05 -0.13 -0.04 7.38 7.34 1ddoG1 PHE 298 HZ 0.16 -0.04 -0.10 -0.04 7.32 7.30 1ddoG1 GLY 299 H 0.06 0.20 -0.00 -0.55 8.43 8.15 1ddoG1 GLY 299 HA2 0.04 0.06 0.32 -0.51 4.01 3.92 1ddoG1 GLY 299 HA3 0.06 0.03 0.51 -0.51 4.01 4.10 1ddoG1 SER 300 H 0.05 0.17 0.27 -0.55 8.46 8.39 1ddoG1 SER 300 HA 0.01 0.19 0.74 -0.75 4.49 4.68 1ddoG1 SER 300 HB2 0.02 -0.02 0.04 -0.04 3.95 3.95 1ddoG1 SER 300 HB3 0.02 0.01 0.07 -0.04 3.93 3.99 1ddoG1 SER 301 H 0.08 0.39 -0.01 -0.55 8.46 8.37 1ddoG1 SER 301 HA 0.05 0.10 0.60 -0.75 4.49 4.49 1ddoG1 SER 301 HB2 0.10 0.01 0.09 -0.04 3.95 4.11 1ddoG1 SER 301 HB3 0.21 0.01 0.23 -0.04 3.93 4.34 1ddoG1 ASN 302 H 0.02 0.22 0.14 -0.55 8.53 8.36 1ddoG1 ASN 302 HA -0.01 0.17 0.91 -0.75 4.76 5.07 1ddoG1 ASN 302 HB2 -0.01 0.01 0.19 -0.04 2.88 3.03 1ddoG1 ASN 302 HB3 -0.02 0.01 0.12 -0.04 2.79 2.86 1ddoG1 ASN 302 HD21 -0.02 -0.04 -0.04 -0.04 7.03 6.89 1ddoG1 ASN 302 HD22 -0.02 0.02 0.00 -0.04 7.74 7.70 1ddoG1 THR 303 H 0.04 0.37 0.06 -0.55 8.28 8.20 1ddoG1 THR 303 HA 0.01 0.34 1.22 -0.75 4.39 5.21 1ddoG1 THR 303 HB 0.05 0.31 0.03 -0.04 4.32 4.67 1ddoG1 THR 303 HG23 0.10 -0.08 -0.13 -0.04 1.22 1.07 1ddoG1 GLU 304 H -0.02 0.63 0.41 -0.55 8.60 9.08 1ddoG1 GLU 304 HA -0.05 0.02 0.72 -0.75 4.29 4.23 1ddoG1 GLU 304 HB2 -0.04 0.03 0.10 -0.04 2.09 2.14 1ddoG1 GLU 304 HB3 -0.05 -0.10 -0.03 -0.04 1.99 1.76 1ddoG1 GLU 304 HG2 -0.05 0.07 -0.00 -0.04 2.34 2.32 1ddoG1 GLU 304 HG3 -0.08 0.03 -0.00 -0.04 2.34 2.26 1ddoG1 VAL 305 H -0.10 0.33 0.30 -0.55 8.24 8.22 1ddoG1 VAL 305 HA -0.16 0.32 1.13 -0.75 4.13 4.66 1ddoG1 VAL 305 HB -0.27 0.21 0.19 -0.04 2.12 2.21 1ddoG1 VAL 305 HG13 -0.80 -0.04 -0.21 -0.04 0.97 -0.12 1ddoG1 VAL 305 HG23 -0.27 -0.01 -0.25 -0.04 0.95 0.38 1ddoG1 ILE 306 H -0.14 0.66 0.42 -0.55 8.25 8.65 1ddoG1 ILE 306 HA -0.09 0.24 1.12 -0.75 4.18 4.69 1ddoG1 ILE 306 HB -0.01 -0.05 0.08 -0.04 1.89 1.87 1ddoG1 ILE 306 HG12 -0.01 -0.00 -0.22 -0.04 1.49 1.21 1ddoG1 ILE 306 HG13 0.01 0.01 -0.19 -0.04 1.21 0.99 1ddoG1 ILE 306 HG23 0.01 0.01 -0.14 -0.04 0.93 0.77 1ddoG1 ILE 306 HD13 0.10 0.01 -0.13 -0.04 0.88 0.82 1ddoG1 HIS 307 H 0.03 0.75 0.29 -0.55 8.41 8.95 1ddoG1 HIS 307 HA 0.11 0.14 1.00 -0.75 4.63 5.13 1ddoG1 HIS 307 HB2 -0.01 -0.07 -0.01 -0.04 3.26 3.12 1ddoG1 HIS 307 HB3 0.10 -0.03 -0.03 -0.04 3.20 3.19 1ddoG1 HIS 307 HD2 0.01 0.13 -0.15 -0.04 6.97 6.91 1ddoG1 HIS 307 HE1 -0.07 0.01 -0.12 -0.04 7.75 7.53 1ddoG1 ASN 308 H 0.28 0.45 0.14 -0.55 8.53 8.86 1ddoG1 ASN 308 HA 0.00 0.16 0.75 -0.75 4.76 4.91 1ddoG1 ASN 308 HB2 0.02 0.08 -0.33 -0.04 2.88 2.61 1ddoG1 ASN 308 HB3 0.10 -0.03 0.06 -0.04 2.79 2.87 1ddoG1 ASN 308 HD21 -0.12 -0.07 -0.23 -0.04 7.03 6.56 1ddoG1 ASN 308 HD22 -0.06 0.06 -0.17 -0.04 7.74 7.53 1ddoG1 TYR 309 H -0.27 0.66 0.26 -0.55 8.29 8.39 1ddoG1 TYR 309 HA 0.12 -0.02 0.56 -0.75 4.56 4.47 1ddoG1 TYR 309 HB2 0.07 -0.17 0.18 -0.04 3.06 3.11 1ddoG1 TYR 309 HB3 0.12 0.11 -0.12 -0.04 2.98 3.05 1ddoG1 TYR 309 HD2 0.08 -0.02 -0.23 -0.04 7.15 6.94 1ddoG1 TYR 309 HE2 -0.04 0.05 -0.11 -0.04 6.85 6.71 1ddoG1 GLY 310 H 0.18 0.01 0.17 -0.55 8.43 8.25 1ddoG1 GLY 310 HA2 0.07 0.17 0.23 -0.51 4.01 3.98 1ddoG1 GLY 310 HA3 -0.05 0.19 0.61 -0.51 4.01 4.25 1ddoG1 HIS 311 H 0.01 -0.07 0.02 -0.55 8.41 7.82 1ddoG1 HIS 311 HA -0.43 0.19 0.41 -0.75 4.63 4.04 1ddoG1 HIS 311 HB2 -0.17 -0.06 0.01 -0.04 3.26 3.00 1ddoG1 HIS 311 HB3 -0.45 -0.00 -0.05 -0.04 3.20 2.66 1ddoG1 HIS 311 HD2 -0.10 0.05 -0.18 -0.04 6.97 6.70 1ddoG1 HIS 311 HE1 -0.01 0.16 -0.52 -0.04 7.75 7.34 1ddoG1 GLY 312 H -0.01 0.47 -0.60 -0.55 8.43 7.74 1ddoG1 GLY 312 HA2 0.06 0.02 -0.28 -0.51 4.01 3.29 1ddoG1 GLY 312 HA3 0.27 0.05 0.14 -0.51 4.01 3.97 1ddoG1 GLY 313 H 0.49 0.20 0.05 -0.55 8.43 8.63 1ddoG1 GLY 313 HA2 0.04 0.08 0.66 -0.51 4.01 4.28 1ddoG1 GLY 313 HA3 0.18 0.10 0.34 -0.51 4.01 4.12 1ddoG1 TYR 314 H 0.07 0.59 -0.33 -0.55 8.29 8.07 1ddoG1 TYR 314 HA -0.08 0.22 0.63 -0.75 4.56 4.58 1ddoG1 TYR 314 HB2 -0.07 -0.02 0.10 -0.04 3.06 3.02 1ddoG1 TYR 314 HB3 0.04 0.07 -0.07 -0.04 2.98 2.97 1ddoG1 TYR 314 HD2 0.29 -0.13 -0.10 -0.04 7.15 7.17 1ddoG1 TYR 314 HE2 0.18 -0.02 -0.16 -0.04 6.85 6.82 1ddoG1 GLY 315 H -0.06 0.22 -0.15 -0.55 8.43 7.90 1ddoG1 GLY 315 HA2 -0.17 0.05 0.12 -0.51 4.01 3.50 1ddoG1 GLY 315 HA3 -0.08 -0.02 0.24 -0.51 4.01 3.64 1ddoG1 LEU 316 H -0.00 0.12 -0.16 -0.55 8.37 7.78 1ddoG1 LEU 316 HA 0.06 0.03 0.36 -0.75 4.35 4.04 1ddoG1 LEU 316 HB2 0.00 -0.03 -0.02 -0.04 1.64 1.55 1ddoG1 LEU 316 HB3 0.03 0.20 -0.08 -0.04 1.64 1.75 1ddoG1 LEU 316 HG 0.00 -0.22 0.02 -0.04 1.64 1.40 1ddoG1 LEU 316 HD13 -0.01 0.07 0.03 -0.04 0.93 0.98 1ddoG1 LEU 316 HD23 -0.00 0.02 -0.05 -0.04 0.89 0.81 1ddoG1 THR 317 H -0.02 0.01 -0.40 -0.55 8.28 7.32 1ddoG1 THR 317 HA -0.02 0.06 0.13 -0.75 4.39 3.81 1ddoG1 THR 317 HB -0.14 0.20 0.03 -0.04 4.32 4.37 1ddoG1 THR 317 HG23 -1.45 -0.01 -0.17 -0.04 1.22 -0.45 1ddoG1 ILE 318 H 0.11 0.27 -0.53 -0.55 8.25 7.55 1ddoG1 ILE 318 HA 0.26 0.25 0.83 -0.75 4.18 4.77 1ddoG1 ILE 318 HB 0.31 0.04 -0.17 -0.04 1.89 2.04 1ddoG1 ILE 318 HG12 0.30 -0.17 -0.02 -0.04 1.49 1.55 1ddoG1 ILE 318 HG13 0.43 0.05 -0.17 -0.04 1.21 1.48 1ddoG1 ILE 318 HG23 0.06 -0.01 -0.30 -0.04 0.93 0.63 1ddoG1 ILE 318 HD13 0.66 -0.01 -0.06 -0.04 0.88 1.43 1ddoG1 HIS 319 H 0.29 0.52 -0.00 -0.55 8.41 8.67 1ddoG1 HIS 319 HA -0.12 -0.09 0.23 -0.75 4.63 3.89 1ddoG1 HIS 319 HB2 0.05 -0.11 -0.09 -0.04 3.26 3.08 1ddoG1 HIS 319 HB3 0.07 0.15 0.10 -0.04 3.20 3.47 1ddoG1 HIS 319 HD2 0.43 -0.03 -0.19 -0.04 6.97 7.14 1ddoG1 HIS 319 HE1 0.11 0.07 -0.07 -0.04 7.75 7.82 1ddoG1 TRP 320 H -0.44 0.21 -0.24 -0.55 7.97 6.95 1ddoG1 TRP 320 HA -0.31 0.05 0.26 -0.75 4.62 3.86 1ddoG1 TRP 320 HB2 -0.67 0.04 0.03 -0.04 3.23 2.59 1ddoG1 TRP 320 HB3 -0.22 0.03 -0.07 -0.04 3.23 2.93 1ddoG1 TRP 320 HD1 -0.12 0.02 -0.22 -0.04 7.22 6.86 1ddoG1 TRP 320 HE1 -0.14 0.04 -0.05 -0.04 10.20 10.00 1ddoG1 TRP 320 HE3 -0.19 -0.07 -0.09 -0.04 7.59 7.20 1ddoG1 TRP 320 HZ2 -0.08 0.05 -0.05 -0.04 7.44 7.32 1ddoG1 TRP 320 HZ3 0.08 -0.00 -0.06 -0.04 7.13 7.10 1ddoG1 TRP 320 HH2 0.04 0.06 -0.08 -0.04 7.19 7.17 1ddoG1 GLY 321 H 0.08 0.31 -0.19 -0.55 8.43 8.09 1ddoG1 GLY 321 HA2 0.04 0.07 0.35 -0.51 4.01 3.95 1ddoG1 GLY 321 HA3 0.12 0.03 0.36 -0.51 4.01 4.01 1ddoG1 CYS 322 H -0.44 0.33 -0.11 -0.55 8.50 7.74 1ddoG1 CYS 322 HA -1.19 0.00 0.29 -0.75 4.58 2.93 1ddoG1 CYS 322 HB2 -0.29 0.15 0.00 -0.04 2.97 2.80 1ddoG1 CYS 322 HB3 -0.30 -0.02 -0.06 -0.04 2.97 2.55 1ddoG1 ALA 323 H -0.38 0.44 -0.39 -0.55 8.40 7.54 1ddoG1 ALA 323 HA -0.29 -0.04 0.25 -0.75 4.34 3.51 1ddoG1 ALA 323 HB3 -0.58 0.05 -0.05 -0.04 1.41 0.78 1ddoG1 LEU 324 H -0.59 0.63 -0.10 -0.55 8.37 7.76 1ddoG1 LEU 324 HA -0.36 0.03 0.37 -0.75 4.35 3.64 1ddoG1 LEU 324 HB2 -0.18 0.14 0.20 -0.04 1.64 1.76 1ddoG1 LEU 324 HB3 -0.10 -0.06 0.02 -0.04 1.64 1.45 1ddoG1 LEU 324 HG -0.96 0.25 0.09 -0.04 1.64 0.98 1ddoG1 LEU 324 HD13 0.10 -0.03 -0.06 -0.04 0.93 0.90 1ddoG1 LEU 324 HD23 -0.32 -0.01 -0.02 -0.04 0.89 0.50 1ddoG1 GLU 325 H -0.30 0.63 -0.15 -0.55 8.60 8.23 1ddoG1 GLU 325 HA 0.02 -0.02 0.32 -0.75 4.29 3.85 1ddoG1 GLU 325 HB2 -0.16 -0.03 0.03 -0.04 2.09 1.89 1ddoG1 GLU 325 HB3 -0.36 0.13 0.16 -0.04 1.99 1.87 1ddoG1 GLU 325 HG2 0.18 -0.03 -0.07 -0.04 2.34 2.38 1ddoG1 GLU 325 HG3 0.04 -0.02 -0.31 -0.04 2.34 2.01 1ddoG1 VAL 326 H -0.19 0.75 -0.01 -0.55 8.24 8.25 1ddoG1 VAL 326 HA -0.01 -0.06 0.31 -0.75 4.13 3.61 1ddoG1 VAL 326 HB -0.12 0.13 0.07 -0.04 2.12 2.16 1ddoG1 VAL 326 HG13 -0.02 -0.01 -0.21 -0.04 0.97 0.68 1ddoG1 VAL 326 HG23 -0.08 -0.00 -0.08 -0.04 0.95 0.74 1ddoG1 ALA 327 H -0.11 0.52 -0.47 -0.55 8.40 7.80 1ddoG1 ALA 327 HA 0.10 -0.02 0.23 -0.75 4.34 3.90 1ddoG1 ALA 327 HB3 -0.12 0.08 0.06 -0.04 1.41 1.39 1ddoG1 LYS 328 H 0.03 0.53 -0.05 -0.55 8.42 8.37 1ddoG1 LYS 328 HA 0.13 0.01 0.35 -0.75 4.32 4.06 1ddoG1 LYS 328 HB2 0.06 -0.00 0.10 -0.04 1.87 1.99 1ddoG1 LYS 328 HB3 0.06 0.15 0.22 -0.04 1.79 2.18 1ddoG1 LYS 328 HG2 0.07 -0.03 -0.16 -0.04 1.46 1.29 1ddoG1 LYS 328 HG3 0.07 -0.02 0.01 -0.04 1.46 1.48 1ddoG1 LYS 328 HD2 0.08 -0.00 -0.01 -0.04 1.69 1.72 1ddoG1 LYS 328 HD3 0.09 -0.01 0.01 -0.04 1.68 1.73 1ddoG1 LYS 328 HE2 0.06 -0.01 -0.03 -0.04 2.99 2.96 1ddoG1 LYS 328 HE3 0.06 0.01 -0.02 -0.04 2.99 3.00 1ddoG1 LEU 329 H 0.07 0.52 -0.09 -0.55 8.37 8.33 1ddoG1 LEU 329 HA 0.04 -0.04 0.31 -0.75 4.35 3.90 1ddoG1 LEU 329 HB2 0.06 0.11 0.08 -0.04 1.64 1.84 1ddoG1 LEU 329 HB3 0.03 -0.09 0.02 -0.04 1.64 1.56 1ddoG1 LEU 329 HG 0.05 0.27 0.02 -0.04 1.64 1.94 1ddoG1 LEU 329 HD13 0.04 -0.03 -0.11 -0.04 0.93 0.79 1ddoG1 LEU 329 HD23 0.06 -0.03 -0.04 -0.04 0.89 0.84 1ddoG1 PHE 330 H 0.22 0.95 -0.06 -0.55 8.34 8.89 1ddoG1 PHE 330 HA -0.03 -0.10 0.23 -0.75 4.62 3.97 1ddoG1 PHE 330 HB2 0.02 -0.08 0.01 -0.04 3.15 3.06 1ddoG1 PHE 330 HB3 0.16 0.19 0.08 -0.04 3.06 3.45 1ddoG1 PHE 330 HD2 -0.08 -0.01 -0.21 -0.04 7.28 6.94 1ddoG1 PHE 330 HE2 -0.16 0.02 -0.14 -0.04 7.38 7.07 1ddoG1 PHE 330 HZ -0.05 0.10 -0.14 -0.04 7.32 7.18 1ddoG1 GLY 331 H 0.22 0.53 -0.62 -0.55 8.43 8.01 1ddoG1 GLY 331 HA2 -0.45 0.04 0.45 -0.51 4.01 3.53 1ddoG1 GLY 331 HA3 0.14 0.04 0.32 -0.51 4.01 4.00 1ddoG1 LYS 332 H -0.00 0.50 0.15 -0.55 8.42 8.51 1ddoG1 LYS 332 HA -0.05 -0.04 0.35 -0.75 4.32 3.83 1ddoG1 LYS 332 HB2 -0.03 0.08 0.18 -0.04 1.87 2.06 1ddoG1 LYS 332 HB3 -0.03 -0.06 0.01 -0.04 1.79 1.67 1ddoG1 LYS 332 HG2 0.00 -0.03 0.05 -0.04 1.46 1.44 1ddoG1 LYS 332 HG3 0.02 0.12 0.03 -0.04 1.46 1.59 1ddoG1 LYS 332 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.62 1ddoG1 LYS 332 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.63 1ddoG1 LYS 332 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1ddoG1 LYS 332 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 1ddoG1 VAL 333 H -0.15 0.70 -0.24 -0.55 8.24 8.00 1ddoG1 VAL 333 HA -0.14 -0.05 0.35 -0.75 4.13 3.55 1ddoG1 VAL 333 HB -0.35 0.12 0.08 -0.04 2.12 1.93 1ddoG1 VAL 333 HG13 -0.25 0.01 -0.21 -0.04 0.97 0.47 1ddoG1 VAL 333 HG23 -0.09 -0.04 -0.06 -0.04 0.95 0.72 1ddoG1 LEU 334 H -0.52 0.56 -0.17 -0.55 8.37 7.70 1ddoG1 LEU 334 HA -0.32 0.01 0.32 -0.75 4.35 3.60 1ddoG1 LEU 334 HB2 -0.46 0.15 0.24 -0.04 1.64 1.53 1ddoG1 LEU 334 HB3 -0.31 -0.11 -0.00 -0.04 1.64 1.18 1ddoG1 LEU 334 HG -1.34 0.19 0.08 -0.04 1.64 0.53 1ddoG1 LEU 334 HD13 -0.52 -0.02 -0.04 -0.04 0.93 0.31 1ddoG1 LEU 334 HD23 -0.35 -0.02 -0.03 -0.04 0.89 0.44 1ddoG1 GLU 335 H -0.17 0.61 -0.03 -0.55 8.60 8.47 1ddoG1 GLU 335 HA -0.09 0.01 0.53 -0.75 4.29 3.99 1ddoG1 GLU 335 HB2 -0.04 -0.05 0.09 -0.04 2.09 2.05 1ddoG1 GLU 335 HB3 -0.06 -0.00 0.02 -0.04 1.99 1.91 1ddoG1 GLU 335 HG2 -0.06 -0.03 0.07 -0.04 2.34 2.28 1ddoG1 GLU 335 HG3 -0.04 0.02 0.03 -0.04 2.34 2.30 1ddoG1 GLU 336 H -0.10 0.75 -0.06 -0.55 8.60 8.65 1ddoG1 GLU 336 HA -0.05 -0.03 0.39 -0.75 4.29 3.85 1ddoG1 GLU 336 HB2 -0.08 0.17 0.12 -0.04 2.09 2.25 1ddoG1 GLU 336 HB3 -0.05 -0.09 0.09 -0.04 1.99 1.90 1ddoG1 GLU 336 HG2 -0.04 -0.09 0.03 -0.04 2.34 2.19 1ddoG1 GLU 336 HG3 -0.07 0.37 0.11 -0.04 2.34 2.71 1ddoG1 ARG 337 H -0.11 0.39 -0.50 -0.55 8.46 7.69 1ddoG1 ARG 337 HA -0.06 0.04 0.67 -0.75 4.34 4.23 1ddoG1 ARG 337 HB2 -0.09 -0.09 0.06 -0.04 1.90 1.74 1ddoG1 ARG 337 HB3 -0.13 0.11 0.14 -0.04 1.80 1.89 1ddoG1 ARG 337 HG2 -0.07 0.21 -0.07 -0.04 1.67 1.69 1ddoG1 ARG 337 HG3 -0.06 -0.12 0.10 -0.04 1.67 1.54 1ddoG1 ARG 337 HD2 -0.07 -0.13 0.01 -0.04 3.22 2.99 1ddoG1 ARG 337 HD3 -0.12 -0.05 0.00 -0.04 3.22 3.01 1ddoG1 ASN 338 H -0.07 0.65 -0.38 -0.55 8.53 8.18 1ddoG1 ASN 338 HA -0.04 -0.01 0.37 -0.75 4.76 4.33 1ddoG1 ASN 338 HB2 -0.04 0.27 0.06 -0.04 2.88 3.14 1ddoG1 ASN 338 HB3 -0.03 -0.13 0.22 -0.04 2.79 2.81 1ddoG1 ASN 338 HD21 -0.02 -0.07 -0.06 -0.04 7.03 6.84 1ddoG1 ASN 338 HD22 -0.03 0.00 -0.08 -0.04 7.74 7.59 1ddoG1 LEU 339 H -0.09 0.50 -0.32 -0.55 8.37 7.90 1ddoG1 LEU 339 HA -0.10 0.03 0.10 -0.75 4.35 3.63 1ddoG1 LEU 339 HB2 -0.04 0.26 0.25 -0.04 1.64 2.07 1ddoG1 LEU 339 HB3 -0.04 0.02 0.09 -0.04 1.64 1.67 1ddoG1 LEU 339 HG -0.04 -0.10 -0.47 -0.04 1.64 0.99 1ddoG1 LEU 339 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.84 1ddoG1 LEU 339 HD23 -0.07 0.02 -0.11 -0.04 0.89 0.69