============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. TYR 11 0.840 80.346 33.076 23.017 -99.200 -91.000 HIS 43 0.900 80.197 43.034 16.589 -99.200 -91.000 TYR 45 0.840 75.937 35.888 24.250 -99.200 -91.000 TRP 47 1.040 85.687 39.574 26.338 -99.200 -91.000 TRP6 47 1.020 84.726 41.485 27.363 -99.200 -91.000 TRP 50 1.040 84.404 48.259 19.928 -99.200 -91.000 TRP6 50 1.020 82.344 47.752 20.968 -99.200 -91.000 HIS 62 0.900 72.401 50.298 21.676 -99.200 -91.000 TYR 83 0.840 55.613 54.194 23.893 -99.200 -91.000 HIS 89 0.900 76.314 58.592 19.118 -99.200 -91.000 TYR 96 0.840 84.730 73.845 15.202 -99.200 -91.000 TYR 103 0.840 74.117 69.040 19.634 -99.200 -91.000 HIS 104 0.900 76.373 63.637 13.173 -99.200 -91.000 PHE 112 1.000 71.379 54.225 28.604 -99.200 -91.000 PHE 120 1.000 69.737 43.684 25.490 -99.200 -91.000 TYR 123 0.840 61.266 48.455 37.018 -99.200 -91.000 TRP 132 1.040 61.756 60.400 20.285 -99.200 -91.000 TRP6 132 1.020 62.083 62.557 19.364 -99.200 -91.000 TYR 142 0.840 55.898 48.132 14.058 -99.200 -91.000 TYR 188 0.840 60.756 51.247 -9.752 -99.200 -91.000 PHE 198 1.000 66.076 34.467 7.409 -99.200 -91.000 TYR 210 0.840 64.792 45.320 -10.957 -99.200 -91.000 PHE 215 1.000 79.581 36.098 -1.123 -99.200 -91.000 PHE 234 1.000 77.613 51.857 -2.669 -99.200 -91.000 PHE 237 1.000 71.855 50.889 4.810 -99.200 -91.000 TYR 263 0.840 84.023 49.474 4.302 -99.200 -91.000 PHE 271 1.000 89.747 57.600 -2.185 -99.200 -91.000 PHE 277 1.000 90.078 61.019 -13.927 -99.200 -91.000 TYR 283 0.840 76.223 63.592 1.723 -99.200 -91.000 HIS 289 0.900 72.683 64.536 11.156 -99.200 -91.000 TRP 291 1.040 67.072 65.904 20.614 -99.200 -91.000 TRP6 291 1.020 67.204 63.667 21.415 -99.200 -91.000 TRP 294 1.040 66.446 60.117 18.063 -99.200 -91.000 TRP6 294 1.020 65.572 58.142 19.090 -99.200 -91.000 TYR 295 0.840 61.258 66.536 16.804 -99.200 -91.000 HIS 314 0.900 64.384 34.980 15.139 -99.200 -91.000 TYR 316 0.840 63.623 34.896 21.284 -99.200 -91.000 PHE 319 1.000 65.268 41.068 29.219 -99.200 -91.000 TYR 322 0.840 70.903 34.838 28.445 -99.200 -91.000 PHE 326 1.000 72.912 38.476 22.929 -99.200 -91.000 PHE 338 1.000 65.774 39.519 24.517 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dfvA1 GLU 3 HA -0.04 -0.01 0.19 -0.75 4.29 3.68 2dfvA1 GLU 3 HB2 -0.02 -0.00 0.04 -0.04 2.09 2.07 2dfvA1 GLU 3 HB3 -0.01 -0.03 -0.00 -0.04 1.99 1.90 2dfvA1 GLU 3 HG2 -0.01 -0.02 -0.14 -0.04 2.34 2.13 2dfvA1 GLU 3 HG3 -0.02 0.03 0.09 -0.04 2.34 2.39 2dfvA1 LYS 4 H 0.01 0.16 0.02 -0.55 8.42 8.06 2dfvA1 LYS 4 HA 0.02 0.37 0.90 -0.75 4.32 4.85 2dfvA1 LYS 4 HB2 0.02 -0.03 0.04 -0.04 1.87 1.87 2dfvA1 LYS 4 HB3 0.03 -0.01 -0.01 -0.04 1.79 1.76 2dfvA1 LYS 4 HG2 0.01 -0.05 -0.24 -0.04 1.46 1.14 2dfvA1 LYS 4 HG3 0.01 -0.03 -0.10 -0.04 1.46 1.29 2dfvA1 LYS 4 HD2 0.01 -0.00 -0.34 -0.04 1.69 1.32 2dfvA1 LYS 4 HD3 0.01 0.12 -0.45 -0.04 1.68 1.31 2dfvA1 LYS 4 HE2 0.00 -0.01 -0.16 -0.04 2.99 2.78 2dfvA1 LYS 4 HE3 0.00 -0.03 -0.11 -0.04 2.99 2.81 2dfvA1 VAL 6 HA 0.03 0.17 0.45 -0.75 4.13 4.02 2dfvA1 VAL 6 HB 0.16 -0.06 0.05 -0.04 2.12 2.22 2dfvA1 VAL 6 HG13 0.06 -0.01 -0.12 -0.04 0.97 0.85 2dfvA1 VAL 6 HG23 0.06 -0.01 0.02 -0.04 0.95 0.98 2dfvA1 ALA 7 H -0.05 0.60 0.35 -0.55 8.40 8.75 2dfvA1 ALA 7 HA -0.14 0.20 0.83 -0.75 4.34 4.47 2dfvA1 ALA 7 HB3 -0.05 0.01 0.01 -0.04 1.41 1.34 2dfvA1 ILE 8 H -0.41 0.67 0.21 -0.55 8.25 8.17 2dfvA1 ILE 8 HA -0.36 0.23 0.84 -0.75 4.18 4.14 2dfvA1 ILE 8 HB -0.13 0.00 0.17 -0.04 1.89 1.90 2dfvA1 ILE 8 HG12 -0.76 -0.01 -0.04 -0.04 1.49 0.64 2dfvA1 ILE 8 HG13 -1.03 -0.01 -0.06 -0.04 1.21 0.07 2dfvA1 ILE 8 HG23 -0.09 0.01 -0.02 -0.04 0.93 0.79 2dfvA1 ILE 8 HD13 -0.70 -0.02 -0.02 -0.04 0.88 0.10 2dfvA1 LYS 10 HA -0.13 -0.06 0.34 -0.75 4.32 3.72 2dfvA1 LYS 10 HB2 -0.01 -0.02 0.08 -0.04 1.87 1.88 2dfvA1 LYS 10 HB3 -0.03 -0.03 0.18 -0.04 1.79 1.88 2dfvA1 LYS 10 HG2 0.01 -0.03 -0.09 -0.04 1.46 1.31 2dfvA1 LYS 10 HG3 -0.27 -0.01 -0.19 -0.04 1.46 0.96 2dfvA1 LYS 10 HD2 -0.16 -0.03 0.12 -0.04 1.69 1.58 2dfvA1 LYS 10 HD3 0.04 -0.08 -0.08 -0.04 1.68 1.52 2dfvA1 LYS 10 HE2 -0.51 -0.17 0.05 -0.04 2.99 2.33 2dfvA1 LYS 10 HE3 -0.55 0.08 0.04 -0.04 2.99 2.52 2dfvA1 THR 11 H -0.14 0.04 0.13 -0.55 8.28 7.77 2dfvA1 THR 11 HA -0.09 0.07 0.56 -0.75 4.39 4.17 2dfvA1 THR 11 HB -0.08 -0.02 0.03 -0.04 4.32 4.21 2dfvA1 THR 11 HG23 -0.07 -0.02 -0.03 -0.04 1.22 1.06 2dfvA1 LYS 12 H -0.25 0.28 0.00 -0.55 8.42 7.90 2dfvA1 LYS 12 HA -0.19 0.15 0.61 -0.75 4.32 4.13 2dfvA1 LYS 12 HB2 -0.16 0.01 0.07 -0.04 1.87 1.75 2dfvA1 LYS 12 HB3 -0.13 -0.01 -0.30 -0.04 1.79 1.32 2dfvA1 LYS 12 HG2 -0.19 -0.14 -0.14 -0.04 1.46 0.95 2dfvA1 LYS 12 HG3 -0.22 0.34 -0.25 -0.04 1.46 1.29 2dfvA1 LYS 12 HD2 -0.10 -0.01 -0.06 -0.04 1.69 1.48 2dfvA1 LYS 12 HD3 -0.10 -0.06 -0.11 -0.04 1.68 1.37 2dfvA1 LYS 12 HE2 -0.12 0.09 -0.07 -0.04 2.99 2.85 2dfvA1 LYS 12 HE3 -0.07 -0.07 -0.05 -0.04 2.99 2.76 2dfvA1 PRO 13 HA -1.82 0.09 0.55 -0.51 4.44 2.75 2dfvA1 PRO 13 HB2 -0.16 -0.05 0.04 -0.04 2.28 2.06 2dfvA1 PRO 13 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 2dfvA1 PRO 13 HG2 -0.01 -0.01 0.08 -0.04 2.03 2.05 2dfvA1 PRO 13 HG3 0.03 0.14 0.09 -0.04 2.03 2.24 2dfvA1 PRO 13 HD2 -0.16 0.04 0.19 -0.04 3.68 3.72 2dfvA1 PRO 13 HD3 -0.16 0.18 0.12 -0.04 3.65 3.75 2dfvA1 GLY 14 H -2.30 0.14 0.17 -0.55 8.43 5.90 2dfvA1 GLY 14 HA2 -0.19 -0.07 0.34 -0.51 4.01 3.57 2dfvA1 GLY 14 HA3 -0.28 0.16 0.75 -0.51 4.01 4.13 2dfvA1 TYR 15 H 0.08 -0.01 0.13 -0.55 8.29 7.94 2dfvA1 TYR 15 HA -0.07 0.26 0.56 -0.75 4.56 4.56 2dfvA1 TYR 15 HB2 -0.00 -0.03 0.15 -0.04 3.06 3.14 2dfvA1 TYR 15 HB3 -0.08 -0.08 0.10 -0.04 2.98 2.88 2dfvA1 TYR 15 HD2 -0.02 0.05 -0.06 -0.04 7.15 7.08 2dfvA1 TYR 15 HE2 0.13 -0.05 -0.00 -0.04 6.85 6.88 2dfvA1 GLY 16 H -1.02 0.80 0.39 -0.55 8.43 8.05 2dfvA1 GLY 16 HA2 -2.10 -0.08 0.34 -0.51 4.01 1.66 2dfvA1 GLY 16 HA3 -0.49 0.05 0.60 -0.51 4.01 3.66 2dfvA1 ALA 17 H -0.14 0.28 0.27 -0.55 8.40 8.26 2dfvA1 ALA 17 HA -0.14 0.14 0.68 -0.75 4.34 4.26 2dfvA1 ALA 17 HB3 0.04 0.02 -0.06 -0.04 1.41 1.36 2dfvA1 GLU 18 H -0.09 0.27 0.24 -0.55 8.60 8.47 2dfvA1 GLU 18 HA 0.04 0.14 0.95 -0.75 4.29 4.66 2dfvA1 GLU 18 HB2 -0.07 0.00 0.04 -0.04 2.09 2.02 2dfvA1 GLU 18 HB3 -0.04 0.08 -0.07 -0.04 1.99 1.92 2dfvA1 GLU 18 HG2 -0.01 0.03 -0.03 -0.04 2.34 2.28 2dfvA1 GLU 18 HG3 -0.06 -0.03 -0.23 -0.04 2.34 1.99 2dfvA1 LEU 19 H -0.03 0.16 0.17 -0.55 8.37 8.12 2dfvA1 LEU 19 HA -0.25 0.32 0.94 -0.75 4.35 4.61 2dfvA1 LEU 19 HB2 -0.27 -0.05 0.07 -0.04 1.64 1.35 2dfvA1 LEU 19 HB3 0.00 -0.03 0.19 -0.04 1.64 1.76 2dfvA1 LEU 19 HG -0.03 0.04 -0.08 -0.04 1.64 1.53 2dfvA1 LEU 19 HD13 -0.25 0.02 -0.16 -0.04 0.93 0.49 2dfvA1 LEU 19 HD23 0.13 -0.03 -0.07 -0.04 0.89 0.88 2dfvA1 VAL 20 H -0.10 0.69 0.34 -0.55 8.24 8.62 2dfvA1 VAL 20 HA -0.02 0.16 0.91 -0.75 4.13 4.42 2dfvA1 VAL 20 HB -0.03 0.01 0.05 -0.04 2.12 2.11 2dfvA1 VAL 20 HG13 -0.05 -0.00 -0.33 -0.04 0.97 0.54 2dfvA1 VAL 20 HG23 -0.05 0.03 -0.20 -0.04 0.95 0.68 2dfvA1 GLU 21 H -0.01 0.21 0.15 -0.55 8.60 8.41 2dfvA1 GLU 21 HA 0.01 0.19 0.87 -0.75 4.29 4.61 2dfvA1 GLU 21 HB2 0.01 -0.05 0.13 -0.04 2.09 2.14 2dfvA1 GLU 21 HB3 0.02 0.02 0.04 -0.04 1.99 2.03 2dfvA1 GLU 21 HG2 0.03 0.17 0.03 -0.04 2.34 2.54 2dfvA1 GLU 21 HG3 0.01 -0.07 -0.25 -0.04 2.34 1.99 2dfvA1 VAL 22 H 0.02 0.28 0.12 -0.55 8.24 8.11 2dfvA1 VAL 22 HA 0.00 0.15 0.78 -0.75 4.13 4.31 2dfvA1 VAL 22 HB -0.00 -0.00 0.07 -0.04 2.12 2.15 2dfvA1 VAL 22 HG13 -0.02 -0.02 -0.25 -0.04 0.97 0.65 2dfvA1 VAL 22 HG23 0.01 0.04 -0.23 -0.04 0.95 0.73 2dfvA1 ASP 23 H 0.00 0.07 0.09 -0.55 8.40 8.02 2dfvA1 ASP 23 HA 0.00 0.36 0.67 -0.75 4.63 4.91 2dfvA1 ASP 23 HB2 -0.00 -0.09 0.06 -0.04 2.71 2.64 2dfvA1 ASP 23 HB3 -0.01 0.16 -0.09 -0.04 2.70 2.72 2dfvA1 VAL 24 H -0.01 0.46 0.15 -0.55 8.24 8.29 2dfvA1 VAL 24 HA 0.02 0.06 0.46 -0.75 4.13 3.92 2dfvA1 VAL 24 HB -0.11 -0.04 0.07 -0.04 2.12 2.01 2dfvA1 VAL 24 HG13 -0.26 0.04 -0.17 -0.04 0.97 0.54 2dfvA1 VAL 24 HG23 -0.10 -0.01 -0.13 -0.04 0.95 0.68 2dfvA1 PRO 25 HA 0.01 0.04 0.41 -0.51 4.44 4.39 2dfvA1 PRO 25 HB2 0.04 0.00 -0.15 -0.04 2.28 2.14 2dfvA1 PRO 25 HB3 0.03 0.03 0.04 -0.04 2.02 2.09 2dfvA1 PRO 25 HG2 0.08 -0.05 -0.16 -0.04 2.03 1.86 2dfvA1 PRO 25 HG3 0.07 0.04 -0.02 -0.04 2.03 2.08 2dfvA1 PRO 25 HD2 0.07 0.03 0.08 -0.04 3.68 3.82 2dfvA1 PRO 25 HD3 0.05 0.26 0.14 -0.04 3.65 4.06 2dfvA1 LYS 26 H 0.01 0.13 0.08 -0.55 8.42 8.09 2dfvA1 LYS 26 HA -0.01 0.23 0.78 -0.75 4.32 4.57 2dfvA1 LYS 26 HB2 -0.00 -0.07 0.04 -0.04 1.87 1.80 2dfvA1 LYS 26 HB3 -0.00 0.05 -0.08 -0.04 1.79 1.72 2dfvA1 LYS 26 HG2 -0.02 0.11 -0.28 -0.04 1.46 1.22 2dfvA1 LYS 26 HG3 -0.01 -0.05 -0.05 -0.04 1.46 1.30 2dfvA1 LYS 26 HD2 -0.01 -0.05 -0.04 -0.04 1.69 1.55 2dfvA1 LYS 26 HD3 -0.02 0.06 -0.04 -0.04 1.68 1.63 2dfvA1 LYS 26 HE2 -0.02 -0.05 -0.04 -0.04 2.99 2.84 2dfvA1 LYS 26 HE3 -0.04 0.08 -0.08 -0.04 2.99 2.91 2dfvA1 PRO 27 HA 0.03 0.02 0.47 -0.51 4.44 4.45 2dfvA1 PRO 27 HB2 0.02 0.09 -0.31 -0.04 2.28 2.04 2dfvA1 PRO 27 HB3 0.03 -0.00 -0.45 -0.04 2.02 1.56 2dfvA1 PRO 27 HG2 0.01 0.05 -0.19 -0.04 2.03 1.85 2dfvA1 PRO 27 HG3 0.01 -0.00 -0.27 -0.04 2.03 1.73 2dfvA1 PRO 27 HD2 -0.00 0.09 0.08 -0.04 3.68 3.80 2dfvA1 PRO 27 HD3 0.01 0.22 -0.06 -0.04 3.65 3.78 2dfvA1 GLY 28 H 0.02 0.12 0.07 -0.55 8.43 8.10 2dfvA1 GLY 28 HA2 0.01 0.15 0.72 -0.51 4.01 4.38 2dfvA1 GLY 28 HA3 0.01 0.05 0.35 -0.51 4.01 3.92 2dfvA1 PRO 29 HA 0.01 0.24 0.51 -0.51 4.44 4.68 2dfvA1 PRO 29 HB2 0.01 0.00 0.10 -0.04 2.28 2.35 2dfvA1 PRO 29 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 2dfvA1 PRO 29 HG2 0.01 0.03 0.09 -0.04 2.03 2.12 2dfvA1 PRO 29 HG3 0.01 0.03 0.11 -0.04 2.03 2.13 2dfvA1 PRO 29 HD2 0.01 0.10 0.19 -0.04 3.68 3.94 2dfvA1 PRO 29 HD3 0.01 0.12 0.22 -0.04 3.65 3.95 2dfvA1 GLY 30 H 0.00 0.32 0.18 -0.55 8.43 8.39 2dfvA1 GLY 30 HA2 0.00 -0.02 0.29 -0.51 4.01 3.77 2dfvA1 GLY 30 HA3 0.01 0.06 0.37 -0.51 4.01 3.94 2dfvA1 GLU 31 H 0.01 0.41 -0.06 -0.55 8.60 8.41 2dfvA1 GLU 31 HA 0.01 0.19 0.98 -0.75 4.29 4.72 2dfvA1 GLU 31 HB2 0.02 0.03 -0.06 -0.04 2.09 2.05 2dfvA1 GLU 31 HB3 0.04 0.04 0.00 -0.04 1.99 2.02 2dfvA1 GLU 31 HG2 0.04 0.01 -0.26 -0.04 2.34 2.08 2dfvA1 GLU 31 HG3 0.03 0.15 -0.47 -0.04 2.34 2.00 2dfvA1 VAL 32 H 0.01 0.58 0.30 -0.55 8.24 8.58 2dfvA1 VAL 32 HA 0.01 0.09 0.75 -0.75 4.13 4.23 2dfvA1 VAL 32 HB 0.01 0.07 0.13 -0.04 2.12 2.28 2dfvA1 VAL 32 HG13 -0.02 -0.04 -0.14 -0.04 0.97 0.73 2dfvA1 VAL 32 HG23 -0.01 0.01 -0.23 -0.04 0.95 0.68 2dfvA1 LEU 33 H 0.04 0.76 0.35 -0.55 8.37 8.96 2dfvA1 LEU 33 HA 0.09 0.33 1.00 -0.75 4.35 5.01 2dfvA1 LEU 33 HB2 0.04 -0.01 -0.12 -0.04 1.64 1.51 2dfvA1 LEU 33 HB3 0.05 -0.12 0.09 -0.04 1.64 1.62 2dfvA1 LEU 33 HG 0.19 0.06 -0.24 -0.04 1.64 1.61 2dfvA1 LEU 33 HD13 0.09 0.04 -0.37 -0.04 0.93 0.65 2dfvA1 LEU 33 HD23 -0.08 0.00 -0.14 -0.04 0.89 0.63 2dfvA1 ILE 34 H 0.14 0.67 0.28 -0.55 8.25 8.78 2dfvA1 ILE 34 HA 0.10 0.15 1.05 -0.75 4.18 4.73 2dfvA1 ILE 34 HB 0.09 -0.00 -0.23 -0.04 1.89 1.71 2dfvA1 ILE 34 HG12 0.12 0.15 -0.07 -0.04 1.49 1.66 2dfvA1 ILE 34 HG13 0.12 -0.05 -0.36 -0.04 1.21 0.88 2dfvA1 ILE 34 HG23 0.04 -0.01 -0.35 -0.04 0.93 0.57 2dfvA1 ILE 34 HD13 0.11 -0.00 -0.34 -0.04 0.88 0.61 2dfvA1 LYS 35 H 0.10 0.63 0.34 -0.55 8.42 8.94 2dfvA1 LYS 35 HA -0.23 0.25 1.03 -0.75 4.32 4.62 2dfvA1 LYS 35 HB2 0.12 -0.05 0.10 -0.04 1.87 2.00 2dfvA1 LYS 35 HB3 0.02 -0.09 0.17 -0.04 1.79 1.86 2dfvA1 LYS 35 HG2 -0.14 0.13 -0.26 -0.04 1.46 1.15 2dfvA1 LYS 35 HG3 -0.54 0.14 0.10 -0.04 1.46 1.12 2dfvA1 LYS 35 HD2 0.06 -0.07 -0.00 -0.04 1.69 1.64 2dfvA1 LYS 35 HD3 -0.01 -0.07 -0.03 -0.04 1.68 1.53 2dfvA1 LYS 35 HE2 -0.18 0.04 0.01 -0.04 2.99 2.82 2dfvA1 LYS 35 HE3 0.00 -0.10 -0.00 -0.04 2.99 2.84 2dfvA1 VAL 36 H -0.15 0.66 0.18 -0.55 8.24 8.38 2dfvA1 VAL 36 HA 0.08 -0.04 0.42 -0.75 4.13 3.83 2dfvA1 VAL 36 HB 0.06 0.13 0.11 -0.04 2.12 2.38 2dfvA1 VAL 36 HG13 0.18 0.00 -0.23 -0.04 0.97 0.89 2dfvA1 VAL 36 HG23 0.14 0.00 -0.21 -0.04 0.95 0.84 2dfvA1 LEU 37 H 0.10 0.60 0.59 -0.55 8.37 9.11 2dfvA1 LEU 37 HA 0.01 0.23 0.96 -0.75 4.35 4.80 2dfvA1 LEU 37 HB2 0.13 0.01 0.07 -0.04 1.64 1.81 2dfvA1 LEU 37 HB3 0.04 -0.06 0.07 -0.04 1.64 1.65 2dfvA1 LEU 37 HG 0.06 0.02 -0.04 -0.04 1.64 1.64 2dfvA1 LEU 37 HD13 0.05 -0.02 -0.12 -0.04 0.93 0.80 2dfvA1 LEU 37 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.82 2dfvA1 ALA 38 H 0.13 0.42 0.46 -0.55 8.40 8.86 2dfvA1 ALA 38 HA 0.10 0.45 0.85 -0.75 4.34 4.99 2dfvA1 ALA 38 HB3 0.09 -0.02 -0.14 -0.04 1.41 1.30 2dfvA1 THR 39 H 0.21 0.62 0.29 -0.55 8.28 8.85 2dfvA1 THR 39 HA 0.26 0.18 0.85 -0.75 4.39 4.92 2dfvA1 THR 39 HB 0.35 0.08 -0.13 -0.04 4.32 4.58 2dfvA1 THR 39 HG23 0.63 -0.01 -0.11 -0.04 1.22 1.69 2dfvA1 SER 40 H 0.28 0.44 0.25 -0.55 8.46 8.88 2dfvA1 SER 40 HA 0.05 0.19 1.06 -0.75 4.49 5.03 2dfvA1 SER 40 HB2 0.03 0.02 0.07 -0.04 3.95 4.03 2dfvA1 SER 40 HB3 0.06 0.01 -0.13 -0.04 3.93 3.84 2dfvA1 ILE 41 H -0.04 0.38 0.27 -0.55 8.25 8.31 2dfvA1 ILE 41 HA 0.33 0.11 0.72 -0.75 4.18 4.58 2dfvA1 ILE 41 HB -0.20 -0.02 0.09 -0.04 1.89 1.71 2dfvA1 ILE 41 HG12 -0.27 0.04 -0.14 -0.04 1.49 1.08 2dfvA1 ILE 41 HG13 -0.39 0.05 -0.02 -0.04 1.21 0.81 2dfvA1 ILE 41 HG23 -0.19 0.03 -0.10 -0.04 0.93 0.63 2dfvA1 ILE 41 HD13 -0.84 0.01 -0.13 -0.04 0.88 -0.12 2dfvA1 CYS 42 H 0.07 0.14 0.28 -0.55 8.50 8.44 2dfvA1 CYS 42 HA 0.01 0.18 0.67 -0.75 4.58 4.68 2dfvA1 CYS 42 HB2 -0.13 0.10 0.10 -0.04 2.97 3.00 2dfvA1 CYS 42 HB3 0.01 -0.09 0.15 -0.04 2.97 2.99 2dfvA1 GLY 43 H -0.01 0.20 0.18 -0.55 8.43 8.25 2dfvA1 GLY 43 HA2 -0.13 0.14 0.52 -0.51 4.01 4.02 2dfvA1 GLY 43 HA3 -0.11 0.09 0.36 -0.51 4.01 3.84 2dfvA1 THR 44 H 0.03 0.06 -0.20 -0.55 8.28 7.62 2dfvA1 THR 44 HA 0.02 0.08 0.44 -0.75 4.39 4.18 2dfvA1 THR 44 HB 0.23 -0.07 0.02 -0.04 4.32 4.46 2dfvA1 THR 44 HG23 0.25 0.05 -0.16 -0.04 1.22 1.32 2dfvA1 ASP 45 H 0.14 0.07 -0.18 -0.55 8.40 7.87 2dfvA1 ASP 45 HA 0.27 0.18 0.49 -0.75 4.63 4.81 2dfvA1 ASP 45 HB2 0.31 0.09 0.19 -0.04 2.71 3.26 2dfvA1 ASP 45 HB3 0.61 0.08 0.08 -0.04 2.70 3.43 2dfvA1 LEU 46 H 0.14 0.34 -0.10 -0.55 8.37 8.20 2dfvA1 LEU 46 HA 0.36 0.06 0.49 -0.75 4.35 4.51 2dfvA1 LEU 46 HB2 0.08 -0.00 0.11 -0.04 1.64 1.78 2dfvA1 LEU 46 HB3 -0.17 0.10 0.20 -0.04 1.64 1.73 2dfvA1 LEU 46 HG 0.11 -0.05 -0.12 -0.04 1.64 1.53 2dfvA1 LEU 46 HD13 0.21 0.01 0.11 -0.04 0.93 1.21 2dfvA1 LEU 46 HD23 0.02 -0.00 0.05 -0.04 0.89 0.91 2dfvA1 HIS 47 H -0.05 0.47 -0.14 -0.55 8.41 8.14 2dfvA1 HIS 47 HA 0.18 0.01 0.48 -0.75 4.63 4.54 2dfvA1 HIS 47 HB2 0.19 0.14 0.12 -0.04 3.26 3.66 2dfvA1 HIS 47 HB3 0.24 -0.15 0.04 -0.04 3.20 3.29 2dfvA1 HIS 47 HD2 0.10 0.01 -0.02 -0.04 6.97 7.01 2dfvA1 HIS 47 HE1 -0.07 -0.05 -0.05 -0.04 7.75 7.54 2dfvA1 ILE 48 H 0.35 0.47 -0.14 -0.55 8.25 8.39 2dfvA1 ILE 48 HA 0.30 -0.00 0.62 -0.75 4.18 4.35 2dfvA1 ILE 48 HB 0.27 0.08 0.20 -0.04 1.89 2.39 2dfvA1 ILE 48 HG12 0.22 -0.03 0.04 -0.04 1.49 1.68 2dfvA1 ILE 48 HG13 0.57 0.01 0.07 -0.04 1.21 1.81 2dfvA1 ILE 48 HG23 0.22 0.03 -0.10 -0.04 0.93 1.04 2dfvA1 ILE 48 HD13 0.28 -0.02 -0.06 -0.04 0.88 1.04 2dfvA1 TYR 49 H 0.21 0.57 -0.02 -0.55 8.29 8.50 2dfvA1 TYR 49 HA -0.21 0.17 0.49 -0.75 4.56 4.25 2dfvA1 TYR 49 HB2 -0.67 0.06 0.14 -0.04 3.06 2.54 2dfvA1 TYR 49 HB3 -0.26 0.12 0.20 -0.04 2.98 3.00 2dfvA1 TYR 49 HD2 -0.62 0.07 -0.14 -0.04 7.15 6.42 2dfvA1 TYR 49 HE2 -0.04 -0.01 -0.07 -0.04 6.85 6.70 2dfvA1 GLU 50 H 0.18 0.61 -0.03 -0.55 8.60 8.82 2dfvA1 GLU 50 HA -0.19 -0.00 0.46 -0.75 4.29 3.81 2dfvA1 GLU 50 HB2 0.26 -0.05 0.07 -0.04 2.09 2.33 2dfvA1 GLU 50 HB3 0.29 -0.07 0.04 -0.04 1.99 2.21 2dfvA1 GLU 50 HG2 0.34 -0.03 0.04 -0.04 2.34 2.65 2dfvA1 GLU 50 HG3 0.23 0.21 0.11 -0.04 2.34 2.85 2dfvA1 TRP 51 H 0.29 0.22 -0.73 -0.55 7.97 7.20 2dfvA1 TRP 51 HA 0.04 0.04 0.35 -0.75 4.62 4.30 2dfvA1 TRP 51 HB2 -0.05 0.33 -0.30 -0.04 3.23 3.16 2dfvA1 TRP 51 HB3 0.04 -0.04 -0.05 -0.04 3.23 3.13 2dfvA1 TRP 51 HD1 0.01 -0.04 0.06 -0.04 7.22 7.21 2dfvA1 TRP 51 HE1 -0.02 -0.00 0.04 -0.04 10.20 10.17 2dfvA1 TRP 51 HE3 -0.04 0.31 0.11 -0.04 7.59 7.93 2dfvA1 TRP 51 HZ2 -0.06 0.01 0.05 -0.04 7.44 7.41 2dfvA1 TRP 51 HZ3 -0.07 -0.01 -0.05 -0.04 7.13 6.96 2dfvA1 TRP 51 HH2 -0.09 0.18 -0.06 -0.04 7.19 7.18 2dfvA1 ASN 52 H 0.13 0.31 0.02 -0.55 8.53 8.45 2dfvA1 ASN 52 HA 0.03 0.21 0.63 -0.75 4.76 4.87 2dfvA1 ASN 52 HB2 0.03 -0.12 0.20 -0.04 2.88 2.95 2dfvA1 ASN 52 HB3 0.10 0.10 0.09 -0.04 2.79 3.04 2dfvA1 ASN 52 HD21 -0.35 0.00 0.01 -0.04 7.03 6.66 2dfvA1 ASN 52 HD22 -0.19 0.06 0.05 -0.04 7.74 7.62 2dfvA1 GLU 53 H -0.02 0.15 0.16 -0.55 8.60 8.35 2dfvA1 GLU 53 HA -0.14 0.13 0.31 -0.75 4.29 3.84 2dfvA1 GLU 53 HB2 -0.01 0.00 0.19 -0.04 2.09 2.23 2dfvA1 GLU 53 HB3 0.00 0.01 0.06 -0.04 1.99 2.03 2dfvA1 GLU 53 HG2 -0.01 0.01 0.03 -0.04 2.34 2.32 2dfvA1 GLU 53 HG3 -0.05 0.02 0.04 -0.04 2.34 2.32 2dfvA1 TRP 54 H 0.13 0.04 -0.14 -0.55 7.97 7.45 2dfvA1 TRP 54 HA -0.12 0.10 0.37 -0.75 4.62 4.21 2dfvA1 TRP 54 HB2 -0.10 0.01 0.05 -0.04 3.23 3.15 2dfvA1 TRP 54 HB3 -0.12 -0.06 0.03 -0.04 3.23 3.03 2dfvA1 TRP 54 HD1 -0.05 -0.00 -0.03 -0.04 7.22 7.10 2dfvA1 TRP 54 HE1 -0.03 0.02 -0.08 -0.04 10.20 10.07 2dfvA1 TRP 54 HE3 -0.01 -0.09 -0.18 -0.04 7.59 7.27 2dfvA1 TRP 54 HZ2 -0.00 0.00 -0.10 -0.04 7.44 7.30 2dfvA1 TRP 54 HZ3 0.08 0.08 -0.07 -0.04 7.13 7.18 2dfvA1 TRP 54 HH2 0.05 0.03 -0.09 -0.04 7.19 7.14 2dfvA1 ALA 55 H -0.02 0.06 -0.32 -0.55 8.40 7.58 2dfvA1 ALA 55 HA -1.00 0.03 0.32 -0.75 4.34 2.94 2dfvA1 ALA 55 HB3 -0.24 0.03 0.02 -0.04 1.41 1.18 2dfvA1 GLN 56 H -0.77 0.47 -0.24 -0.55 8.47 7.38 2dfvA1 GLN 56 HA -1.03 0.07 0.41 -0.75 4.36 3.05 2dfvA1 GLN 56 HB2 -0.35 0.05 0.12 -0.04 2.15 1.93 2dfvA1 GLN 56 HB3 -0.24 -0.05 0.02 -0.04 2.02 1.70 2dfvA1 GLN 56 HG2 -0.67 -0.04 0.01 -0.04 2.40 1.66 2dfvA1 GLN 56 HG3 -1.10 0.20 -0.14 -0.04 2.39 1.31 2dfvA1 GLN 56 HE21 -0.01 -0.13 -0.04 -0.04 6.97 6.75 2dfvA1 GLN 56 HE22 -0.18 0.40 -0.19 -0.04 7.69 7.68 2dfvA1 SER 57 H -0.39 0.42 -0.17 -0.55 8.46 7.78 2dfvA1 SER 57 HA -0.19 0.03 0.45 -0.75 4.49 4.03 2dfvA1 SER 57 HB2 -0.14 -0.08 0.11 -0.04 3.95 3.79 2dfvA1 SER 57 HB3 -0.16 -0.05 0.10 -0.04 3.93 3.78 2dfvA1 ARG 58 H -0.59 0.26 -0.43 -0.55 8.46 7.14 2dfvA1 ARG 58 HA -0.28 0.15 0.87 -0.75 4.34 4.33 2dfvA1 ARG 58 HB2 -0.81 -0.08 -0.14 -0.04 1.90 0.83 2dfvA1 ARG 58 HB3 -1.27 0.00 0.00 -0.04 1.80 0.49 2dfvA1 ARG 58 HG2 -0.42 -0.12 -0.12 -0.04 1.67 0.97 2dfvA1 ARG 58 HG3 -0.31 0.10 -0.19 -0.04 1.67 1.23 2dfvA1 ARG 58 HD2 -0.16 0.08 0.04 -0.04 3.22 3.15 2dfvA1 ARG 58 HD3 -0.14 -0.05 -0.07 -0.04 3.22 2.93 2dfvA1 ILE 59 H -0.40 0.65 0.20 -0.55 8.25 8.15 2dfvA1 ILE 59 HA -0.08 0.16 0.64 -0.75 4.18 4.15 2dfvA1 ILE 59 HB 0.24 0.02 0.09 -0.04 1.89 2.20 2dfvA1 ILE 59 HG12 -0.41 -0.06 0.12 -0.04 1.49 1.09 2dfvA1 ILE 59 HG13 0.06 -0.06 0.03 -0.04 1.21 1.20 2dfvA1 ILE 59 HG23 0.17 0.01 -0.19 -0.04 0.93 0.87 2dfvA1 ILE 59 HD13 -0.09 0.02 -0.08 -0.04 0.88 0.69 2dfvA1 LYS 60 H -0.00 0.22 0.08 -0.55 8.42 8.17 2dfvA1 LYS 60 HA 0.05 0.10 0.57 -0.75 4.32 4.29 2dfvA1 LYS 60 HB2 -0.01 -0.02 0.02 -0.04 1.87 1.82 2dfvA1 LYS 60 HB3 -0.01 -0.02 0.12 -0.04 1.79 1.84 2dfvA1 LYS 60 HG2 0.00 0.20 -0.09 -0.04 1.46 1.53 2dfvA1 LYS 60 HG3 0.00 -0.05 0.01 -0.04 1.46 1.38 2dfvA1 LYS 60 HD2 -0.01 -0.07 -0.01 -0.04 1.69 1.56 2dfvA1 LYS 60 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 2dfvA1 LYS 60 HE2 -0.01 -0.09 -0.01 -0.04 2.99 2.84 2dfvA1 LYS 60 HE3 -0.01 0.14 -0.03 -0.04 2.99 3.05 2dfvA1 PRO 61 HA -0.03 -0.00 0.51 -0.51 4.44 4.40 2dfvA1 PRO 61 HB2 -0.10 0.01 -0.23 -0.04 2.28 1.93 2dfvA1 PRO 61 HB3 -0.13 0.07 -0.53 -0.04 2.02 1.39 2dfvA1 PRO 61 HG2 -0.22 -0.07 -0.27 -0.04 2.03 1.43 2dfvA1 PRO 61 HG3 -0.13 0.07 -0.27 -0.04 2.03 1.65 2dfvA1 PRO 61 HD2 0.07 0.06 0.04 -0.04 3.68 3.81 2dfvA1 PRO 61 HD3 0.25 0.25 -0.45 -0.04 3.65 3.66 2dfvA1 PRO 62 HA -0.06 0.31 0.49 -0.51 4.44 4.67 2dfvA1 PRO 62 HB2 -0.05 -0.04 -0.10 -0.04 2.28 2.05 2dfvA1 PRO 62 HB3 -0.06 0.05 0.16 -0.04 2.02 2.13 2dfvA1 PRO 62 HG2 -0.03 -0.03 0.09 -0.04 2.03 2.02 2dfvA1 PRO 62 HG3 -0.03 -0.06 0.08 -0.04 2.03 1.98 2dfvA1 PRO 62 HD2 -0.03 0.05 0.31 -0.04 3.68 3.98 2dfvA1 PRO 62 HD3 -0.04 0.05 0.20 -0.04 3.65 3.82 2dfvA1 GLN 63 H -0.05 0.70 0.17 -0.55 8.47 8.75 2dfvA1 GLN 63 HA -0.04 -0.03 0.71 -0.75 4.36 4.24 2dfvA1 GLN 63 HB2 -0.02 0.16 -0.46 -0.04 2.15 1.79 2dfvA1 GLN 63 HB3 -0.02 0.00 -0.11 -0.04 2.02 1.85 2dfvA1 GLN 63 HG2 -0.06 0.19 -0.21 -0.04 2.40 2.27 2dfvA1 GLN 63 HG3 -0.06 -0.18 -0.28 -0.04 2.39 1.83 2dfvA1 GLN 63 HE21 -0.01 0.22 -0.19 -0.04 6.97 6.94 2dfvA1 GLN 63 HE22 -0.01 0.03 -0.24 -0.04 7.69 7.42 2dfvA1 ILE 64 H -0.06 0.05 0.06 -0.55 8.25 7.75 2dfvA1 ILE 64 HA -0.06 0.32 0.38 -0.75 4.18 4.07 2dfvA1 ILE 64 HB -0.07 -0.16 0.13 -0.04 1.89 1.74 2dfvA1 ILE 64 HG12 -0.04 0.03 -0.10 -0.04 1.49 1.33 2dfvA1 ILE 64 HG13 -0.04 -0.06 -0.04 -0.04 1.21 1.04 2dfvA1 ILE 64 HG23 -0.06 0.03 -0.15 -0.04 0.93 0.70 2dfvA1 ILE 64 HD13 -0.00 0.01 -0.04 -0.04 0.88 0.80 2dfvA1 GLY 66 HA2 -1.06 -0.12 0.36 -0.51 4.01 2.67 2dfvA1 GLY 66 HA3 -2.11 -0.08 0.19 -0.51 4.01 1.49 2dfvA1 HIS 67 H -0.42 -0.08 0.23 -0.55 8.41 7.60 2dfvA1 HIS 67 HA 0.11 0.14 0.45 -0.75 4.63 4.58 2dfvA1 HIS 67 HB2 0.26 -0.01 0.03 -0.04 3.26 3.51 2dfvA1 HIS 67 HB3 0.05 0.23 -0.09 -0.04 3.20 3.34 2dfvA1 HIS 67 HD2 0.07 0.16 -0.14 -0.04 6.97 7.01 2dfvA1 HIS 67 HE1 0.10 -0.07 -0.04 -0.04 7.75 7.70 2dfvA1 GLU 68 H -0.18 -0.03 0.24 -0.55 8.60 8.08 2dfvA1 GLU 68 HA 0.26 0.08 0.75 -0.75 4.29 4.62 2dfvA1 GLU 68 HB2 0.11 -0.03 0.22 -0.04 2.09 2.35 2dfvA1 GLU 68 HB3 0.13 0.38 0.14 -0.04 1.99 2.60 2dfvA1 GLU 68 HG2 0.17 -0.03 0.05 -0.04 2.34 2.49 2dfvA1 GLU 68 HG3 -0.23 -0.12 0.11 -0.04 2.34 2.06 2dfvA1 VAL 69 H 0.23 0.18 0.33 -0.55 8.24 8.43 2dfvA1 VAL 69 HA 0.21 0.23 1.08 -0.75 4.13 4.89 2dfvA1 VAL 69 HB 0.22 -0.01 -0.52 -0.04 2.12 1.78 2dfvA1 VAL 69 HG13 0.17 -0.01 -0.19 -0.04 0.97 0.90 2dfvA1 VAL 69 HG23 0.18 0.02 -0.11 -0.04 0.95 1.00 2dfvA1 ALA 70 H 0.17 0.79 0.42 -0.55 8.40 9.24 2dfvA1 ALA 70 HA 0.12 0.29 0.63 -0.75 4.34 4.62 2dfvA1 ALA 70 HB3 0.23 -0.03 0.11 -0.04 1.41 1.68 2dfvA1 GLY 71 H 0.14 0.64 0.34 -0.55 8.43 9.00 2dfvA1 GLY 71 HA2 0.13 0.13 1.05 -0.51 4.01 4.81 2dfvA1 GLY 71 HA3 0.11 0.01 0.14 -0.51 4.01 3.77 2dfvA1 GLU 72 H 0.09 0.61 0.33 -0.55 8.60 9.08 2dfvA1 GLU 72 HA 0.12 0.31 0.98 -0.75 4.29 4.95 2dfvA1 GLU 72 HB2 0.06 0.01 -0.06 -0.04 2.09 2.06 2dfvA1 GLU 72 HB3 0.06 -0.02 0.11 -0.04 1.99 2.09 2dfvA1 GLU 72 HG2 0.05 0.04 -0.27 -0.04 2.34 2.12 2dfvA1 GLU 72 HG3 0.05 0.06 -0.16 -0.04 2.34 2.26 2dfvA1 VAL 73 H 0.05 0.70 0.20 -0.55 8.24 8.64 2dfvA1 VAL 73 HA 0.05 0.13 0.67 -0.75 4.13 4.23 2dfvA1 VAL 73 HB 0.01 -0.02 0.17 -0.04 2.12 2.24 2dfvA1 VAL 73 HG13 0.01 -0.02 -0.25 -0.04 0.97 0.67 2dfvA1 VAL 73 HG23 -0.01 0.03 -0.11 -0.04 0.95 0.82 2dfvA1 VAL 74 H 0.08 0.65 0.48 -0.55 8.24 8.89 2dfvA1 VAL 74 HA 0.05 0.10 0.90 -0.75 4.13 4.43 2dfvA1 VAL 74 HB 0.09 -0.02 0.07 -0.04 2.12 2.22 2dfvA1 VAL 74 HG13 0.14 0.02 -0.09 -0.04 0.97 1.00 2dfvA1 VAL 74 HG23 0.18 0.02 -0.18 -0.04 0.95 0.93 2dfvA1 GLU 75 H 0.04 0.34 0.29 -0.55 8.60 8.72 2dfvA1 GLU 75 HA 0.01 0.09 0.66 -0.75 4.29 4.30 2dfvA1 GLU 75 HB2 0.00 0.08 -0.22 -0.04 2.09 1.91 2dfvA1 GLU 75 HB3 0.01 -0.05 -0.01 -0.04 1.99 1.90 2dfvA1 GLU 75 HG2 0.00 0.09 -0.18 -0.04 2.34 2.21 2dfvA1 GLU 75 HG3 -0.00 -0.00 0.08 -0.04 2.34 2.38 2dfvA1 ILE 76 H 0.00 0.20 0.14 -0.55 8.25 8.04 2dfvA1 ILE 76 HA 0.00 0.08 0.89 -0.75 4.18 4.40 2dfvA1 ILE 76 HB -0.01 -0.02 0.11 -0.04 1.89 1.94 2dfvA1 ILE 76 HG12 -0.00 -0.12 -0.11 -0.04 1.49 1.21 2dfvA1 ILE 76 HG13 -0.01 0.06 -0.03 -0.04 1.21 1.19 2dfvA1 ILE 76 HG23 -0.01 0.10 -0.04 -0.04 0.93 0.94 2dfvA1 ILE 76 HD13 -0.01 -0.01 -0.40 -0.04 0.88 0.42 2dfvA1 GLY 77 H 0.00 0.54 0.33 -0.55 8.43 8.75 2dfvA1 GLY 77 HA2 0.00 0.17 0.48 -0.51 4.01 4.15 2dfvA1 GLY 77 HA3 0.01 0.24 0.22 -0.51 4.01 3.97 2dfvA1 PRO 78 HA -0.00 0.06 0.56 -0.51 4.44 4.55 2dfvA1 PRO 78 HB2 0.00 0.01 0.01 -0.04 2.28 2.26 2dfvA1 PRO 78 HB3 -0.00 0.04 0.11 -0.04 2.02 2.14 2dfvA1 PRO 78 HG2 0.00 -0.05 0.03 -0.04 2.03 1.98 2dfvA1 PRO 78 HG3 0.00 0.07 0.06 -0.04 2.03 2.12 2dfvA1 PRO 78 HD2 0.00 0.16 -0.10 -0.04 3.68 3.70 2dfvA1 PRO 78 HD3 0.00 0.18 0.12 -0.04 3.65 3.92 2dfvA1 GLY 79 H -0.00 0.18 0.15 -0.55 8.43 8.21 2dfvA1 GLY 79 HA2 -0.00 0.00 0.34 -0.51 4.01 3.84 2dfvA1 GLY 79 HA3 -0.00 0.11 0.52 -0.51 4.01 4.13 2dfvA1 VAL 80 H -0.01 0.30 -0.58 -0.55 8.24 7.41 2dfvA1 VAL 80 HA -0.01 -0.01 0.44 -0.75 4.13 3.80 2dfvA1 VAL 80 HB -0.01 0.12 0.08 -0.04 2.12 2.26 2dfvA1 VAL 80 HG13 -0.03 -0.02 -0.23 -0.04 0.97 0.65 2dfvA1 VAL 80 HG23 -0.01 0.03 -0.09 -0.04 0.95 0.84 2dfvA1 GLU 81 H -0.02 0.18 0.26 -0.55 8.60 8.47 2dfvA1 GLU 81 HA -0.03 0.18 0.96 -0.75 4.29 4.64 2dfvA1 GLU 81 HB2 -0.02 0.00 0.08 -0.04 2.09 2.11 2dfvA1 GLU 81 HB3 -0.02 -0.03 0.08 -0.04 1.99 1.97 2dfvA1 GLU 81 HG2 -0.01 0.07 -0.25 -0.04 2.34 2.10 2dfvA1 GLU 81 HG3 -0.01 0.19 -0.09 -0.04 2.34 2.38 2dfvA1 GLY 82 H -0.04 0.17 0.10 -0.55 8.43 8.12 2dfvA1 GLY 82 HA2 -0.06 -0.00 0.29 -0.51 4.01 3.73 2dfvA1 GLY 82 HA3 -0.07 0.14 0.34 -0.51 4.01 3.90 2dfvA1 ILE 83 H -0.05 0.16 -0.41 -0.55 8.25 7.40 2dfvA1 ILE 83 HA -0.08 0.15 0.72 -0.75 4.18 4.21 2dfvA1 ILE 83 HB -0.05 -0.04 -0.13 -0.04 1.89 1.63 2dfvA1 ILE 83 HG12 -0.13 0.04 -0.12 -0.04 1.49 1.24 2dfvA1 ILE 83 HG13 -0.10 -0.03 -0.54 -0.04 1.21 0.50 2dfvA1 ILE 83 HG23 -0.06 -0.00 -0.18 -0.04 0.93 0.65 2dfvA1 ILE 83 HD13 -0.08 0.02 -0.09 -0.04 0.88 0.69 2dfvA1 GLU 84 H -0.05 0.23 0.07 -0.55 8.60 8.31 2dfvA1 GLU 84 HA -0.02 0.15 0.85 -0.75 4.29 4.52 2dfvA1 GLU 84 HB2 -0.03 -0.00 -0.03 -0.04 2.09 1.99 2dfvA1 GLU 84 HB3 -0.02 0.11 0.01 -0.04 1.99 2.04 2dfvA1 GLU 84 HG2 -0.03 0.04 -0.14 -0.04 2.34 2.18 2dfvA1 GLU 84 HG3 -0.04 -0.07 -0.36 -0.04 2.34 1.83 2dfvA1 VAL 85 H -0.01 0.12 0.03 -0.55 8.24 7.83 2dfvA1 VAL 85 HA 0.01 0.03 0.27 -0.75 4.13 3.68 2dfvA1 VAL 85 HB 0.00 -0.05 0.06 -0.04 2.12 2.09 2dfvA1 VAL 85 HG13 0.01 0.03 -0.12 -0.04 0.97 0.85 2dfvA1 VAL 85 HG23 0.01 -0.01 -0.18 -0.04 0.95 0.73 2dfvA1 GLY 86 H 0.02 0.93 0.31 -0.55 8.43 9.15 2dfvA1 GLY 86 HA2 0.02 0.02 0.36 -0.51 4.01 3.90 2dfvA1 GLY 86 HA3 0.01 0.08 0.66 -0.51 4.01 4.25 2dfvA1 ASP 87 H 0.00 0.42 -0.15 -0.55 8.40 8.12 2dfvA1 ASP 87 HA 0.01 0.02 0.52 -0.75 4.63 4.43 2dfvA1 ASP 87 HB2 -0.02 0.02 0.16 -0.04 2.71 2.82 2dfvA1 ASP 87 HB3 -0.05 0.05 -0.08 -0.04 2.70 2.57 2dfvA1 TYR 88 H 0.13 0.12 0.27 -0.55 8.29 8.26 2dfvA1 TYR 88 HA 0.00 0.27 0.94 -0.75 4.56 5.01 2dfvA1 TYR 88 HB2 -0.00 0.01 0.16 -0.04 3.06 3.19 2dfvA1 TYR 88 HB3 -0.02 0.02 0.21 -0.04 2.98 3.16 2dfvA1 TYR 88 HD2 0.03 0.12 -0.09 -0.04 7.15 7.17 2dfvA1 TYR 88 HE2 0.06 0.05 -0.03 -0.04 6.85 6.88 2dfvA1 VAL 89 H 0.05 0.66 0.37 -0.55 8.24 8.78 2dfvA1 VAL 89 HA -0.16 0.23 1.20 -0.75 4.13 4.63 2dfvA1 VAL 89 HB -0.08 0.08 -0.03 -0.04 2.12 2.06 2dfvA1 VAL 89 HG13 -0.09 -0.02 -0.49 -0.04 0.97 0.33 2dfvA1 VAL 89 HG23 0.02 -0.01 -0.34 -0.04 0.95 0.58 2dfvA1 SER 90 H 0.03 0.58 0.36 -0.55 8.46 8.88 2dfvA1 SER 90 HA 0.11 0.19 0.52 -0.75 4.49 4.56 2dfvA1 SER 90 HB2 0.42 -0.08 0.05 -0.04 3.95 4.30 2dfvA1 SER 90 HB3 0.37 -0.11 0.25 -0.04 3.93 4.40 2dfvA1 VAL 91 H 0.21 0.21 0.19 -0.55 8.24 8.30 2dfvA1 VAL 91 HA -0.10 0.35 1.14 -0.75 4.13 4.77 2dfvA1 VAL 91 HB 0.08 0.04 0.01 -0.04 2.12 2.20 2dfvA1 VAL 91 HG13 -0.45 -0.00 -0.26 -0.04 0.97 0.22 2dfvA1 VAL 91 HG23 -0.06 -0.01 -0.39 -0.04 0.95 0.45 2dfvA1 GLU 92 H -0.09 0.64 0.24 -0.55 8.60 8.84 2dfvA1 GLU 92 HA 0.38 -0.01 0.78 -0.75 4.29 4.68 2dfvA1 GLU 92 HB2 -0.23 -0.04 0.05 -0.04 2.09 1.83 2dfvA1 GLU 92 HB3 0.06 0.13 0.15 -0.04 1.99 2.28 2dfvA1 GLU 92 HG2 -0.36 0.01 -0.02 -0.04 2.34 1.93 2dfvA1 GLU 92 HG3 -0.00 0.10 -0.27 -0.04 2.34 2.13 2dfvA1 THR 93 H 0.21 0.05 0.13 -0.55 8.28 8.13 2dfvA1 THR 93 HA 0.16 0.27 0.47 -0.75 4.39 4.53 2dfvA1 THR 93 HB 0.05 -0.04 0.06 -0.04 4.32 4.35 2dfvA1 THR 93 HG23 0.05 0.03 -0.05 -0.04 1.22 1.21 2dfvA1 HIS 94 H 0.27 -0.01 -0.03 -0.55 8.41 8.09 2dfvA1 HIS 94 HA 0.03 0.16 0.70 -0.75 4.63 4.76 2dfvA1 HIS 94 HB2 -0.03 -0.05 0.09 -0.04 3.26 3.23 2dfvA1 HIS 94 HB3 -0.01 0.03 -0.08 -0.04 3.20 3.10 2dfvA1 HIS 94 HD2 0.01 -0.12 -0.06 -0.04 6.97 6.74 2dfvA1 HIS 94 HE1 -0.00 0.11 -0.01 -0.04 7.75 7.80 2dfvA1 ILE 95 H 0.04 0.76 0.36 -0.55 8.25 8.86 2dfvA1 ILE 95 HA 0.04 0.11 0.77 -0.75 4.18 4.35 2dfvA1 ILE 95 HB 0.06 -0.00 0.19 -0.04 1.89 2.09 2dfvA1 ILE 95 HG12 0.07 -0.01 -0.05 -0.04 1.49 1.46 2dfvA1 ILE 95 HG13 0.11 0.06 -0.22 -0.04 1.21 1.11 2dfvA1 ILE 95 HG23 0.05 -0.00 -0.07 -0.04 0.93 0.86 2dfvA1 ILE 95 HD13 0.19 -0.02 -0.13 -0.04 0.88 0.89 2dfvA1 VAL 96 H 0.02 0.20 0.09 -0.55 8.24 8.01 2dfvA1 VAL 96 HA 0.05 0.15 0.74 -0.75 4.13 4.31 2dfvA1 VAL 96 HB 0.12 -0.23 0.09 -0.04 2.12 2.06 2dfvA1 VAL 96 HG13 0.08 0.05 -0.22 -0.04 0.97 0.84 2dfvA1 VAL 96 HG23 -0.02 0.02 -0.08 -0.04 0.95 0.83 2dfvA1 CYS 97 H 0.06 -0.04 0.12 -0.55 8.50 8.09 2dfvA1 CYS 97 HA 0.04 0.29 0.46 -0.75 4.58 4.61 2dfvA1 CYS 97 HB2 0.04 0.14 0.09 -0.04 2.97 3.19 2dfvA1 CYS 97 HB3 0.04 0.13 0.07 -0.04 2.97 3.17 2dfvA1 GLY 98 H 0.11 -0.03 -0.05 -0.55 8.43 7.91 2dfvA1 GLY 98 HA2 0.17 0.03 0.25 -0.51 4.01 3.95 2dfvA1 GLY 98 HA3 0.08 0.23 0.48 -0.51 4.01 4.29 2dfvA1 LYS 99 H 0.06 -0.21 -0.34 -0.55 8.42 7.38 2dfvA1 LYS 99 HA 0.05 0.29 0.64 -0.75 4.32 4.55 2dfvA1 LYS 99 HB2 0.04 -0.10 -0.09 -0.04 1.87 1.68 2dfvA1 LYS 99 HB3 0.04 0.01 -0.14 -0.04 1.79 1.66 2dfvA1 LYS 99 HG2 0.04 0.01 -0.06 -0.04 1.46 1.40 2dfvA1 LYS 99 HG3 0.04 0.10 -0.20 -0.04 1.46 1.36 2dfvA1 LYS 99 HD2 0.03 0.01 -0.03 -0.04 1.69 1.65 2dfvA1 LYS 99 HD3 0.03 0.11 -0.01 -0.04 1.68 1.78 2dfvA1 LYS 99 HE2 0.03 -0.12 -0.08 -0.04 2.99 2.77 2dfvA1 LYS 99 HE3 0.03 -0.00 -0.06 -0.04 2.99 2.91 2dfvA1 CYS 100 H 0.05 -0.17 0.06 -0.55 8.50 7.89 2dfvA1 CYS 100 HA 0.06 0.27 0.57 -0.75 4.58 4.73 2dfvA1 CYS 100 HB2 0.06 0.04 0.21 -0.04 2.97 3.23 2dfvA1 CYS 100 HB3 0.04 0.13 0.13 -0.04 2.97 3.22 2dfvA1 TYR 101 H 0.16 0.19 0.15 -0.55 8.29 8.25 2dfvA1 TYR 101 HA -0.01 0.16 0.43 -0.75 4.56 4.39 2dfvA1 TYR 101 HB2 -0.01 0.05 0.15 -0.04 3.06 3.21 2dfvA1 TYR 101 HB3 -0.02 -0.04 0.13 -0.04 2.98 3.01 2dfvA1 TYR 101 HD2 -0.01 -0.00 -0.00 -0.04 7.15 7.09 2dfvA1 TYR 101 HE2 -0.01 0.03 -0.03 -0.04 6.85 6.81 2dfvA1 ALA 102 H 0.02 0.06 -0.09 -0.55 8.40 7.84 2dfvA1 ALA 102 HA -0.26 0.15 0.35 -0.75 4.34 3.83 2dfvA1 ALA 102 HB3 -0.11 0.01 -0.07 -0.04 1.41 1.21 2dfvA1 CYS 103 H -0.05 -0.06 -0.29 -0.55 8.50 7.55 2dfvA1 CYS 103 HA -0.33 0.02 0.24 -0.75 4.58 3.76 2dfvA1 CYS 103 HB2 0.05 0.02 -0.16 -0.04 2.97 2.84 2dfvA1 CYS 103 HB3 0.17 0.17 -0.19 -0.04 2.97 3.08 2dfvA1 ARG 104 H -0.04 0.48 -0.37 -0.55 8.46 7.98 2dfvA1 ARG 104 HA -0.00 0.09 0.36 -0.75 4.34 4.04 2dfvA1 ARG 104 HB2 0.04 0.04 0.05 -0.04 1.90 1.98 2dfvA1 ARG 104 HB3 0.03 -0.02 0.01 -0.04 1.80 1.78 2dfvA1 ARG 104 HG2 0.05 -0.01 0.01 -0.04 1.67 1.68 2dfvA1 ARG 104 HG3 0.05 -0.06 -0.16 -0.04 1.67 1.46 2dfvA1 ARG 104 HD2 0.06 0.07 -0.01 -0.04 3.22 3.30 2dfvA1 ARG 104 HD3 0.08 -0.02 -0.30 -0.04 3.22 2.94 2dfvA1 ARG 105 H -0.23 0.35 -0.37 -0.55 8.46 7.65 2dfvA1 ARG 105 HA -0.13 0.12 0.67 -0.75 4.34 4.24 2dfvA1 ARG 105 HB2 -0.34 0.02 0.07 -0.04 1.90 1.61 2dfvA1 ARG 105 HB3 -0.22 -0.03 0.12 -0.04 1.80 1.63 2dfvA1 ARG 105 HG2 -0.27 -0.01 0.02 -0.04 1.67 1.38 2dfvA1 ARG 105 HG3 -0.66 0.07 -0.01 -0.04 1.67 1.02 2dfvA1 ARG 105 HD2 -0.32 0.01 -0.01 -0.04 3.22 2.85 2dfvA1 ARG 105 HD3 -0.60 -0.02 -0.03 -0.04 3.22 2.52 2dfvA1 GLY 106 H -0.33 0.49 -0.52 -0.55 8.43 7.53 2dfvA1 GLY 106 HA2 -0.70 0.02 0.32 -0.51 4.01 3.14 2dfvA1 GLY 106 HA3 -0.18 0.10 0.51 -0.51 4.01 3.94 2dfvA1 GLN 107 H -0.36 0.67 -0.22 -0.55 8.47 8.02 2dfvA1 GLN 107 HA -0.02 0.15 0.66 -0.75 4.36 4.41 2dfvA1 GLN 107 HB2 -0.22 -0.04 0.06 -0.04 2.15 1.91 2dfvA1 GLN 107 HB3 -0.24 -0.05 0.05 -0.04 2.02 1.74 2dfvA1 GLN 107 HG2 -0.14 0.12 -0.20 -0.04 2.40 2.13 2dfvA1 GLN 107 HG3 -0.10 -0.02 -0.04 -0.04 2.39 2.19 2dfvA1 GLN 107 HE21 0.08 -0.00 -0.05 -0.04 6.97 6.96 2dfvA1 GLN 107 HE22 -0.02 0.09 -0.08 -0.04 7.69 7.64 2dfvA1 TYR 108 H -0.31 0.40 -0.36 -0.55 8.29 7.47 2dfvA1 TYR 108 HA -0.05 -0.08 0.28 -0.75 4.56 3.97 2dfvA1 TYR 108 HB2 -0.11 0.03 0.08 -0.04 3.06 3.02 2dfvA1 TYR 108 HB3 -0.08 0.00 0.02 -0.04 2.98 2.88 2dfvA1 TYR 108 HD2 -0.05 -0.08 0.08 -0.04 7.15 7.06 2dfvA1 TYR 108 HE2 0.02 0.02 0.05 -0.04 6.85 6.91 2dfvA1 HIS 109 H 0.20 0.12 -0.28 -0.55 8.41 7.89 2dfvA1 HIS 109 HA -0.12 0.05 0.34 -0.75 4.63 4.14 2dfvA1 HIS 109 HB2 -0.26 0.07 -0.02 -0.04 3.26 3.01 2dfvA1 HIS 109 HB3 -0.32 0.22 -0.06 -0.04 3.20 2.99 2dfvA1 HIS 109 HD2 -0.30 -0.15 -0.06 -0.04 6.97 6.41 2dfvA1 HIS 109 HE1 -0.11 0.07 -0.07 -0.04 7.75 7.60 2dfvA1 VAL 110 H -0.39 0.34 -0.61 -0.55 8.24 7.03 2dfvA1 VAL 110 HA -0.09 0.24 0.72 -0.75 4.13 4.24 2dfvA1 VAL 110 HB -0.14 -0.03 0.11 -0.04 2.12 2.03 2dfvA1 VAL 110 HG13 -0.26 0.01 -0.18 -0.04 0.97 0.50 2dfvA1 VAL 110 HG23 -0.38 -0.03 -0.08 -0.04 0.95 0.42 2dfvA1 CYS 111 H -0.01 0.55 -0.20 -0.55 8.50 8.30 2dfvA1 CYS 111 HA -0.01 -0.19 0.49 -0.75 4.58 4.12 2dfvA1 CYS 111 HB2 0.08 0.06 0.17 -0.04 2.97 3.23 2dfvA1 CYS 111 HB3 0.05 0.15 0.06 -0.04 2.97 3.20 2dfvA1 GLN 112 H 0.01 -0.09 0.21 -0.55 8.47 8.05 2dfvA1 GLN 112 HA 0.00 0.25 0.49 -0.75 4.36 4.35 2dfvA1 GLN 112 HB2 0.03 -0.18 0.17 -0.04 2.15 2.13 2dfvA1 GLN 112 HB3 0.02 0.10 0.14 -0.04 2.02 2.23 2dfvA1 GLN 112 HG2 0.02 0.12 0.08 -0.04 2.40 2.58 2dfvA1 GLN 112 HG3 0.00 0.09 0.10 -0.04 2.39 2.54 2dfvA1 GLN 112 HE21 0.07 -0.01 0.07 -0.04 6.97 7.07 2dfvA1 GLN 112 HE22 0.04 0.10 0.06 -0.04 7.69 7.85 2dfvA1 ASN 113 H 0.02 -0.13 -0.36 -0.55 8.53 7.51 2dfvA1 ASN 113 HA 0.01 0.30 0.81 -0.75 4.76 5.13 2dfvA1 ASN 113 HB2 0.03 -0.18 0.06 -0.04 2.88 2.75 2dfvA1 ASN 113 HB3 0.02 0.12 0.14 -0.04 2.79 3.03 2dfvA1 ASN 113 HD21 0.02 0.04 -0.07 -0.04 7.03 6.99 2dfvA1 ASN 113 HD22 0.03 -0.15 -0.02 -0.04 7.74 7.56 2dfvA1 THR 114 H 0.00 0.26 -0.27 -0.55 8.28 7.73 2dfvA1 THR 114 HA 0.01 0.10 0.40 -0.75 4.39 4.14 2dfvA1 THR 114 HB -0.04 0.02 0.01 -0.04 4.32 4.27 2dfvA1 THR 114 HG23 -0.19 -0.02 -0.17 -0.04 1.22 0.79 2dfvA1 LYS 115 H 0.00 0.48 0.38 -0.55 8.42 8.73 2dfvA1 LYS 115 HA -0.01 0.15 0.69 -0.75 4.32 4.40 2dfvA1 LYS 115 HB2 0.03 -0.03 0.10 -0.04 1.87 1.94 2dfvA1 LYS 115 HB3 0.03 0.01 -0.01 -0.04 1.79 1.77 2dfvA1 LYS 115 HG2 0.02 0.05 -0.06 -0.04 1.46 1.43 2dfvA1 LYS 115 HG3 0.02 -0.01 -0.01 -0.04 1.46 1.42 2dfvA1 LYS 115 HD2 0.00 0.00 0.06 -0.04 1.69 1.72 2dfvA1 LYS 115 HD3 0.00 0.20 -0.04 -0.04 1.68 1.80 2dfvA1 LYS 115 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.90 2dfvA1 LYS 115 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 2dfvA1 ILE 116 H 0.00 0.20 0.11 -0.55 8.25 8.01 2dfvA1 ILE 116 HA -0.01 0.32 0.89 -0.75 4.18 4.63 2dfvA1 ILE 116 HB 0.02 -0.03 0.06 -0.04 1.89 1.90 2dfvA1 ILE 116 HG12 -0.09 -0.03 -0.31 -0.04 1.49 1.02 2dfvA1 ILE 116 HG13 -0.05 0.02 -0.13 -0.04 1.21 1.01 2dfvA1 ILE 116 HG23 -0.02 0.01 -0.21 -0.04 0.93 0.67 2dfvA1 ILE 116 HD13 -0.50 0.02 -0.18 -0.04 0.88 0.18 2dfvA1 PHE 117 H 0.20 0.77 0.34 -0.55 8.34 9.09 2dfvA1 PHE 117 HA 0.02 0.01 0.52 -0.75 4.62 4.42 2dfvA1 PHE 117 HB2 0.04 0.04 0.14 -0.04 3.15 3.32 2dfvA1 PHE 117 HB3 0.04 -0.09 0.16 -0.04 3.06 3.12 2dfvA1 PHE 117 HD2 0.07 -0.09 -0.07 -0.04 7.28 7.15 2dfvA1 PHE 117 HE2 0.06 0.02 -0.02 -0.04 7.38 7.40 2dfvA1 PHE 117 HZ 0.06 0.06 -0.14 -0.04 7.32 7.26 2dfvA1 GLY 118 H -0.51 0.18 0.02 -0.55 8.43 7.58 2dfvA1 GLY 118 HA2 -0.29 0.19 0.14 -0.51 4.01 3.54 2dfvA1 GLY 118 HA3 -0.08 0.08 0.54 -0.51 4.01 4.04 2dfvA1 VAL 119 H -0.03 0.08 -0.18 -0.55 8.24 7.56 2dfvA1 VAL 119 HA 0.07 0.22 0.78 -0.75 4.13 4.44 2dfvA1 VAL 119 HB 0.08 -0.08 -0.03 -0.04 2.12 2.05 2dfvA1 VAL 119 HG13 0.11 0.00 -0.21 -0.04 0.97 0.83 2dfvA1 VAL 119 HG23 0.24 -0.01 -0.24 -0.04 0.95 0.90 2dfvA1 ASP 120 H -0.01 0.63 0.32 -0.55 8.40 8.80 2dfvA1 ASP 120 HA -0.03 0.27 0.84 -0.75 4.63 4.95 2dfvA1 ASP 120 HB2 0.00 -0.06 0.10 -0.04 2.71 2.72 2dfvA1 ASP 120 HB3 -0.01 0.03 0.18 -0.04 2.70 2.86 2dfvA1 THR 121 H -0.08 0.02 -0.01 -0.55 8.28 7.66 2dfvA1 THR 121 HA -0.06 0.22 0.85 -0.75 4.39 4.65 2dfvA1 THR 121 HB -0.06 0.03 0.14 -0.04 4.32 4.40 2dfvA1 THR 121 HG23 0.05 0.01 -0.22 -0.04 1.22 1.02 2dfvA1 ASP 122 H -0.10 0.09 0.16 -0.55 8.40 8.00 2dfvA1 ASP 122 HA -0.12 0.13 0.64 -0.75 4.63 4.52 2dfvA1 ASP 122 HB2 -0.07 -0.04 0.14 -0.04 2.71 2.69 2dfvA1 ASP 122 HB3 -0.08 0.11 -0.00 -0.04 2.70 2.69 2dfvA1 GLY 123 H -0.17 0.34 0.17 -0.55 8.43 8.22 2dfvA1 GLY 123 HA2 -0.51 0.05 0.59 -0.51 4.01 3.62 2dfvA1 GLY 123 HA3 -0.24 0.33 0.17 -0.51 4.01 3.76 2dfvA1 VAL 124 H -0.17 0.27 -0.19 -0.55 8.24 7.60 2dfvA1 VAL 124 HA 0.12 0.30 0.74 -0.75 4.13 4.53 2dfvA1 VAL 124 HB 0.21 -0.00 -0.09 -0.04 2.12 2.20 2dfvA1 VAL 124 HG13 0.35 0.02 -0.34 -0.04 0.97 0.96 2dfvA1 VAL 124 HG23 0.13 -0.00 -0.58 -0.04 0.95 0.46 2dfvA1 PHE 125 H -0.15 0.16 -0.14 -0.55 8.34 7.66 2dfvA1 PHE 125 HA -0.01 0.13 0.66 -0.75 4.62 4.64 2dfvA1 PHE 125 HB2 -0.26 0.11 0.28 -0.04 3.15 3.23 2dfvA1 PHE 125 HB3 -0.80 -0.08 0.14 -0.04 3.06 2.28 2dfvA1 PHE 125 HD2 0.10 0.08 -0.05 -0.04 7.28 7.37 2dfvA1 PHE 125 HE2 0.27 0.05 -0.05 -0.04 7.38 7.61 2dfvA1 PHE 125 HZ 0.10 -0.15 0.02 -0.04 7.32 7.25 2dfvA1 ALA 126 H 0.28 0.79 -0.10 -0.55 8.40 8.82 2dfvA1 ALA 126 HA 0.07 0.17 0.55 -0.75 4.34 4.38 2dfvA1 ALA 126 HB3 0.06 0.04 -0.01 -0.04 1.41 1.46 2dfvA1 GLU 127 H 0.15 0.43 0.23 -0.55 8.60 8.87 2dfvA1 GLU 127 HA -0.01 0.09 0.51 -0.75 4.29 4.12 2dfvA1 GLU 127 HB2 0.15 0.03 0.04 -0.04 2.09 2.28 2dfvA1 GLU 127 HB3 -0.21 -0.02 0.09 -0.04 1.99 1.81 2dfvA1 GLU 127 HG2 0.03 -0.08 0.05 -0.04 2.34 2.29 2dfvA1 GLU 127 HG3 0.13 0.17 0.16 -0.04 2.34 2.76 2dfvA1 TYR 128 H 0.19 0.22 -0.07 -0.55 8.29 8.08 2dfvA1 TYR 128 HA 0.09 0.24 0.93 -0.75 4.56 5.07 2dfvA1 TYR 128 HB2 0.05 -0.05 -0.09 -0.04 3.06 2.94 2dfvA1 TYR 128 HB3 0.06 0.00 -0.03 -0.04 2.98 2.97 2dfvA1 TYR 128 HD2 0.05 -0.02 -0.22 -0.04 7.15 6.92 2dfvA1 TYR 128 HE2 0.03 -0.01 -0.06 -0.04 6.85 6.76 2dfvA1 ALA 129 H 0.22 0.50 0.24 -0.55 8.40 8.81 2dfvA1 ALA 129 HA 0.15 0.11 0.70 -0.75 4.34 4.56 2dfvA1 ALA 129 HB3 0.22 0.04 -0.20 -0.04 1.41 1.42 2dfvA1 VAL 130 H 0.14 0.17 0.08 -0.55 8.24 8.08 2dfvA1 VAL 130 HA 0.11 0.28 0.95 -0.75 4.13 4.71 2dfvA1 VAL 130 HB 0.08 -0.01 -0.14 -0.04 2.12 2.00 2dfvA1 VAL 130 HG13 0.10 0.00 0.00 -0.04 0.97 1.03 2dfvA1 VAL 130 HG23 0.08 0.00 -0.15 -0.04 0.95 0.84 2dfvA1 VAL 131 H 0.07 0.53 0.26 -0.55 8.24 8.54 2dfvA1 VAL 131 HA 0.04 0.22 0.79 -0.75 4.13 4.42 2dfvA1 VAL 131 HB -0.05 -0.09 -0.13 -0.04 2.12 1.81 2dfvA1 VAL 131 HG13 -0.35 0.07 -0.24 -0.04 0.97 0.40 2dfvA1 VAL 131 HG23 0.01 0.03 -0.45 -0.04 0.95 0.50 2dfvA1 PRO 132 HA 0.01 0.22 0.73 -0.51 4.44 4.89 2dfvA1 PRO 132 HB2 -0.01 -0.11 0.07 -0.04 2.28 2.19 2dfvA1 PRO 132 HB3 0.02 0.07 0.13 -0.04 2.02 2.20 2dfvA1 PRO 132 HG2 0.08 0.04 0.05 -0.04 2.03 2.15 2dfvA1 PRO 132 HG3 0.09 0.07 0.05 -0.04 2.03 2.20 2dfvA1 PRO 132 HD2 -0.21 0.11 0.15 -0.04 3.68 3.69 2dfvA1 PRO 132 HD3 0.17 0.20 0.13 -0.04 3.65 4.11 2dfvA1 ALA 133 H -0.01 0.79 0.33 -0.55 8.40 8.97 2dfvA1 ALA 133 HA -0.05 0.06 0.25 -0.75 4.34 3.85 2dfvA1 ALA 133 HB3 -0.03 -0.00 -0.08 -0.04 1.41 1.26 2dfvA1 GLN 134 H -0.00 0.10 -0.22 -0.55 8.47 7.80 2dfvA1 GLN 134 HA -0.00 0.13 0.47 -0.75 4.36 4.20 2dfvA1 GLN 134 HB2 0.07 0.00 0.12 -0.04 2.15 2.30 2dfvA1 GLN 134 HB3 0.02 -0.02 0.08 -0.04 2.02 2.06 2dfvA1 GLN 134 HG2 0.05 0.07 -0.26 -0.04 2.40 2.22 2dfvA1 GLN 134 HG3 0.04 -0.01 -0.03 -0.04 2.39 2.34 2dfvA1 GLN 134 HE21 0.03 0.03 0.01 -0.04 6.97 6.99 2dfvA1 GLN 134 HE22 0.03 0.02 -0.01 -0.04 7.69 7.69 2dfvA1 ASN 135 H -0.02 0.42 -0.49 -0.55 8.53 7.90 2dfvA1 ASN 135 HA 0.23 0.14 0.87 -0.75 4.76 5.24 2dfvA1 ASN 135 HB2 -0.12 0.06 0.06 -0.04 2.88 2.84 2dfvA1 ASN 135 HB3 -0.08 0.13 0.22 -0.04 2.79 3.02 2dfvA1 ASN 135 HD21 0.03 0.31 -0.17 -0.04 7.03 7.15 2dfvA1 ASN 135 HD22 0.02 0.12 -0.20 -0.04 7.74 7.64 2dfvA1 ILE 136 H -0.09 0.33 -0.33 -0.55 8.25 7.61 2dfvA1 ILE 136 HA -0.14 0.20 0.75 -0.75 4.18 4.23 2dfvA1 ILE 136 HB -0.15 0.18 0.09 -0.04 1.89 1.97 2dfvA1 ILE 136 HG12 -0.10 0.08 -0.20 -0.04 1.49 1.23 2dfvA1 ILE 136 HG13 -0.08 -0.08 -0.12 -0.04 1.21 0.89 2dfvA1 ILE 136 HG23 -0.17 -0.04 -0.29 -0.04 0.93 0.39 2dfvA1 ILE 136 HD13 -0.07 0.01 -0.21 -0.04 0.88 0.57 2dfvA1 TRP 137 H -0.12 0.69 0.27 -0.55 7.97 8.26 2dfvA1 TRP 137 HA -0.69 0.13 0.83 -0.75 4.62 4.14 2dfvA1 TRP 137 HB2 -1.06 -0.02 -0.13 -0.04 3.23 1.99 2dfvA1 TRP 137 HB3 -0.57 -0.09 -0.03 -0.04 3.23 2.50 2dfvA1 TRP 137 HD1 0.06 -0.07 -0.28 -0.04 7.22 6.89 2dfvA1 TRP 137 HE1 0.10 -0.02 -0.10 -0.04 10.20 10.14 2dfvA1 TRP 137 HE3 -1.21 0.05 0.00 -0.04 7.59 6.39 2dfvA1 TRP 137 HZ2 -0.15 0.02 -0.16 -0.04 7.44 7.11 2dfvA1 TRP 137 HZ3 -0.65 -0.05 0.00 -0.04 7.13 6.39 2dfvA1 TRP 137 HH2 -2.08 -0.05 -0.10 -0.04 7.19 4.92 2dfvA1 LYS 138 H -0.91 0.14 0.06 -0.55 8.42 7.16 2dfvA1 LYS 138 HA -0.35 0.22 0.84 -0.75 4.32 4.27 2dfvA1 LYS 138 HB2 -0.59 -0.06 0.11 -0.04 1.87 1.29 2dfvA1 LYS 138 HB3 -0.33 0.06 -0.04 -0.04 1.79 1.44 2dfvA1 LYS 138 HG2 -0.23 0.02 -0.02 -0.04 1.46 1.20 2dfvA1 LYS 138 HG3 -0.36 -0.02 -0.03 -0.04 1.46 1.01 2dfvA1 LYS 138 HD2 -0.26 -0.03 0.02 -0.04 1.69 1.39 2dfvA1 LYS 138 HD3 -0.17 -0.03 0.02 -0.04 1.68 1.46 2dfvA1 LYS 138 HE2 -0.13 -0.03 0.08 -0.04 2.99 2.87 2dfvA1 LYS 138 HE3 -0.16 -0.11 0.07 -0.04 2.99 2.75 2dfvA1 ASN 139 H -0.27 0.73 0.32 -0.55 8.53 8.77 2dfvA1 ASN 139 HA -0.05 0.10 0.61 -0.75 4.76 4.66 2dfvA1 ASN 139 HB2 -0.82 -0.03 -0.15 -0.04 2.88 1.84 2dfvA1 ASN 139 HB3 -0.25 0.15 -0.10 -0.04 2.79 2.55 2dfvA1 ASN 139 HD21 -0.13 0.02 -0.35 -0.04 7.03 6.53 2dfvA1 ASN 139 HD22 -1.07 0.00 -0.28 -0.04 7.74 6.35 2dfvA1 PRO 140 HA 0.05 0.05 0.68 -0.51 4.44 4.71 2dfvA1 PRO 140 HB2 0.11 -0.07 -0.02 -0.04 2.28 2.26 2dfvA1 PRO 140 HB3 0.07 0.03 0.11 -0.04 2.02 2.19 2dfvA1 PRO 140 HG2 0.14 0.07 0.07 -0.04 2.03 2.27 2dfvA1 PRO 140 HG3 0.09 0.05 0.07 -0.04 2.03 2.20 2dfvA1 PRO 140 HD2 0.15 0.07 0.22 -0.04 3.68 4.09 2dfvA1 PRO 140 HD3 0.07 0.22 0.21 -0.04 3.65 4.11 2dfvA1 LYS 141 H 0.09 0.11 0.17 -0.55 8.42 8.24 2dfvA1 LYS 141 HA 0.21 0.16 0.29 -0.75 4.32 4.24 2dfvA1 LYS 141 HB2 0.03 -0.05 0.08 -0.04 1.87 1.89 2dfvA1 LYS 141 HB3 -0.01 0.03 0.05 -0.04 1.79 1.82 2dfvA1 LYS 141 HG2 0.08 0.01 0.11 -0.04 1.46 1.63 2dfvA1 LYS 141 HG3 0.02 -0.02 0.07 -0.04 1.46 1.49 2dfvA1 LYS 141 HD2 -0.07 0.00 0.05 -0.04 1.69 1.63 2dfvA1 LYS 141 HD3 0.01 0.03 0.06 -0.04 1.68 1.74 2dfvA1 LYS 141 HE2 -0.00 -0.04 0.04 -0.04 2.99 2.95 2dfvA1 LYS 141 HE3 -0.02 0.04 0.06 -0.04 2.99 3.03 2dfvA1 SER 142 H 0.09 -0.01 -0.25 -0.55 8.46 7.75 2dfvA1 SER 142 HA 0.04 0.07 0.47 -0.75 4.49 4.33 2dfvA1 SER 142 HB2 0.06 0.05 0.01 -0.04 3.95 4.04 2dfvA1 SER 142 HB3 0.05 -0.04 0.06 -0.04 3.93 3.96 2dfvA1 ILE 143 H 0.20 0.29 -0.43 -0.55 8.25 7.76 2dfvA1 ILE 143 HA 0.17 0.12 0.44 -0.75 4.18 4.16 2dfvA1 ILE 143 HB 0.25 0.07 0.05 -0.04 1.89 2.22 2dfvA1 ILE 143 HG12 0.15 0.04 -0.17 -0.04 1.49 1.47 2dfvA1 ILE 143 HG13 0.16 -0.09 -0.06 -0.04 1.21 1.18 2dfvA1 ILE 143 HG23 0.22 -0.00 -0.17 -0.04 0.93 0.94 2dfvA1 ILE 143 HD13 0.17 0.01 0.01 -0.04 0.88 1.03 2dfvA1 PRO 144 HA -0.00 0.20 0.44 -0.51 4.44 4.57 2dfvA1 PRO 144 HB2 -0.35 -0.18 0.02 -0.04 2.28 1.72 2dfvA1 PRO 144 HB3 -0.15 0.06 0.10 -0.04 2.02 1.99 2dfvA1 PRO 144 HG2 -0.26 0.02 0.08 -0.04 2.03 1.83 2dfvA1 PRO 144 HG3 -0.06 0.12 0.09 -0.04 2.03 2.14 2dfvA1 PRO 144 HD2 0.17 -0.01 0.19 -0.04 3.68 3.98 2dfvA1 PRO 144 HD3 0.10 0.39 0.35 -0.04 3.65 4.46 2dfvA1 PRO 145 HA 0.26 0.05 0.42 -0.51 4.44 4.67 2dfvA1 PRO 145 HB2 0.05 0.07 -0.06 -0.04 2.28 2.30 2dfvA1 PRO 145 HB3 0.14 0.02 -0.02 -0.04 2.02 2.13 2dfvA1 PRO 145 HG2 -0.02 0.10 0.04 -0.04 2.03 2.11 2dfvA1 PRO 145 HG3 0.02 0.08 0.06 -0.04 2.03 2.14 2dfvA1 PRO 145 HD2 -0.04 0.08 0.18 -0.04 3.68 3.86 2dfvA1 PRO 145 HD3 -0.04 0.24 0.20 -0.04 3.65 4.01 2dfvA1 GLU 146 H -0.05 0.15 -0.31 -0.55 8.60 7.84 2dfvA1 GLU 146 HA 0.05 0.08 0.24 -0.75 4.29 3.91 2dfvA1 GLU 146 HB2 -0.01 0.01 0.00 -0.04 2.09 2.05 2dfvA1 GLU 146 HB3 -0.06 0.04 -0.00 -0.04 1.99 1.92 2dfvA1 GLU 146 HG2 -0.44 -0.08 -0.14 -0.04 2.34 1.64 2dfvA1 GLU 146 HG3 -0.26 0.02 -0.30 -0.04 2.34 1.76 2dfvA1 TYR 147 H 0.05 0.44 -0.44 -0.55 8.29 7.79 2dfvA1 TYR 147 HA 0.03 0.15 0.76 -0.75 4.56 4.74 2dfvA1 TYR 147 HB2 0.07 0.12 0.03 -0.04 3.06 3.24 2dfvA1 TYR 147 HB3 0.04 -0.02 -0.07 -0.04 2.98 2.89 2dfvA1 TYR 147 HD2 0.03 0.07 -0.15 -0.04 7.15 7.06 2dfvA1 TYR 147 HE2 0.01 0.04 -0.09 -0.04 6.85 6.76 2dfvA1 ALA 148 H 0.21 0.55 -0.04 -0.55 8.40 8.57 2dfvA1 ALA 148 HA 0.15 0.01 0.27 -0.75 4.34 4.02 2dfvA1 ALA 148 HB3 0.13 0.03 -0.02 -0.04 1.41 1.51 2dfvA1 THR 149 H 0.15 0.50 -0.38 -0.55 8.28 8.00 2dfvA1 THR 149 HA 0.16 0.14 0.05 -0.75 4.39 3.99 2dfvA1 THR 149 HB 0.15 0.10 -0.21 -0.04 4.32 4.31 2dfvA1 THR 149 HG23 0.11 0.00 -0.33 -0.04 1.22 0.96 2dfvA1 LEU 150 H 0.11 0.49 -0.67 -0.55 8.37 7.75 2dfvA1 LEU 150 HA 0.04 0.04 0.56 -0.75 4.35 4.24 2dfvA1 LEU 150 HB2 0.02 0.18 -0.01 -0.04 1.64 1.79 2dfvA1 LEU 150 HB3 -0.01 -0.13 0.09 -0.04 1.64 1.54 2dfvA1 LEU 150 HG 0.11 0.20 -0.04 -0.04 1.64 1.87 2dfvA1 LEU 150 HD13 0.05 -0.02 -0.04 -0.04 0.93 0.88 2dfvA1 LEU 150 HD23 0.04 -0.03 -0.17 -0.04 0.89 0.69 2dfvA1 GLN 151 H 0.05 0.48 -0.46 -0.55 8.47 8.00 2dfvA1 GLN 151 HA -0.22 0.04 0.24 -0.75 4.36 3.66 2dfvA1 GLN 151 HB2 0.06 0.13 0.09 -0.04 2.15 2.39 2dfvA1 GLN 151 HB3 -0.70 -0.08 -0.02 -0.04 2.02 1.17 2dfvA1 GLN 151 HG2 -0.08 -0.06 -0.10 -0.04 2.40 2.11 2dfvA1 GLN 151 HG3 0.05 0.12 0.01 -0.04 2.39 2.53 2dfvA1 GLN 151 HE21 0.39 -0.04 -0.06 -0.04 6.97 7.22 2dfvA1 GLN 151 HE22 0.26 0.34 0.11 -0.04 7.69 8.36 2dfvA1 GLU 152 H -0.00 0.21 -0.16 -0.55 8.60 8.10 2dfvA1 GLU 152 HA -0.31 0.08 0.63 -0.75 4.29 3.93 2dfvA1 GLU 152 HB2 0.16 0.04 0.10 -0.04 2.09 2.36 2dfvA1 GLU 152 HB3 0.12 -0.06 -0.06 -0.04 1.99 1.96 2dfvA1 GLU 152 HG2 0.40 -0.02 0.05 -0.04 2.34 2.72 2dfvA1 GLU 152 HG3 0.36 0.14 0.12 -0.04 2.34 2.92 2dfvA1 PRO 153 HA -0.02 0.05 0.58 -0.51 4.44 4.54 2dfvA1 PRO 153 HB2 -0.02 0.05 -0.10 -0.04 2.28 2.17 2dfvA1 PRO 153 HB3 0.02 -0.05 0.04 -0.04 2.02 1.99 2dfvA1 PRO 153 HG2 -0.02 0.20 0.04 -0.04 2.03 2.20 2dfvA1 PRO 153 HG3 0.02 0.04 -0.01 -0.04 2.03 2.04 2dfvA1 PRO 153 HD2 0.01 0.05 -0.20 -0.04 3.68 3.49 2dfvA1 PRO 153 HD3 0.07 0.07 0.04 -0.04 3.65 3.79 2dfvA1 LEU 154 H -0.11 0.64 -0.18 -0.55 8.37 8.16 2dfvA1 LEU 154 HA -0.11 0.02 0.46 -0.75 4.35 3.97 2dfvA1 LEU 154 HB2 -0.11 0.19 0.05 -0.04 1.64 1.73 2dfvA1 LEU 154 HB3 -0.20 0.02 0.03 -0.04 1.64 1.44 2dfvA1 LEU 154 HG -0.14 -0.03 -0.11 -0.04 1.64 1.32 2dfvA1 LEU 154 HD13 -0.10 -0.02 -0.03 -0.04 0.93 0.73 2dfvA1 LEU 154 HD23 -0.10 0.00 -0.14 -0.04 0.89 0.61 2dfvA1 GLY 155 H -0.34 0.52 -0.37 -0.55 8.43 7.69 2dfvA1 GLY 155 HA2 -0.32 0.01 0.37 -0.51 4.01 3.56 2dfvA1 GLY 155 HA3 -0.48 0.05 0.22 -0.51 4.01 3.30 2dfvA1 ASN 156 H -0.14 0.41 -0.12 -0.55 8.53 8.13 2dfvA1 ASN 156 HA -0.09 0.17 0.51 -0.75 4.76 4.60 2dfvA1 ASN 156 HB2 -0.01 0.13 0.08 -0.04 2.88 3.03 2dfvA1 ASN 156 HB3 -0.01 -0.04 -0.12 -0.04 2.79 2.58 2dfvA1 ASN 156 HD21 -0.04 -0.18 0.00 -0.04 7.03 6.77 2dfvA1 ASN 156 HD22 -0.07 0.23 -0.01 -0.04 7.74 7.85 2dfvA1 ALA 157 H -0.03 0.55 -0.28 -0.55 8.40 8.09 2dfvA1 ALA 157 HA 0.26 -0.01 0.44 -0.75 4.34 4.28 2dfvA1 ALA 157 HB3 -0.01 0.03 -0.08 -0.04 1.41 1.31 2dfvA1 VAL 158 H -0.09 0.62 -0.07 -0.55 8.24 8.15 2dfvA1 VAL 158 HA -0.05 0.03 0.39 -0.75 4.13 3.75 2dfvA1 VAL 158 HB -0.14 0.05 0.15 -0.04 2.12 2.13 2dfvA1 VAL 158 HG13 -0.09 -0.01 -0.17 -0.04 0.97 0.66 2dfvA1 VAL 158 HG23 -0.10 0.02 -0.06 -0.04 0.95 0.77 2dfvA1 ASP 159 H -0.09 0.56 -0.24 -0.55 8.40 8.08 2dfvA1 ASP 159 HA -0.10 0.05 0.25 -0.75 4.63 4.07 2dfvA1 ASP 159 HB2 -0.08 0.13 0.08 -0.04 2.71 2.80 2dfvA1 ASP 159 HB3 -0.06 -0.02 -0.04 -0.04 2.70 2.55 2dfvA1 THR 160 H -0.05 0.40 -0.36 -0.55 8.28 7.73 2dfvA1 THR 160 HA -0.13 0.03 0.44 -0.75 4.39 3.97 2dfvA1 THR 160 HB -0.01 0.06 0.06 -0.04 4.32 4.39 2dfvA1 THR 160 HG23 -0.65 -0.04 -0.21 -0.04 1.22 0.28 2dfvA1 VAL 161 H 0.03 0.56 -0.08 -0.55 8.24 8.20 2dfvA1 VAL 161 HA 0.03 -0.01 0.32 -0.75 4.13 3.72 2dfvA1 VAL 161 HB 0.01 0.04 0.09 -0.04 2.12 2.22 2dfvA1 VAL 161 HG13 0.01 -0.01 -0.24 -0.04 0.97 0.70 2dfvA1 VAL 161 HG23 0.12 0.00 0.03 -0.04 0.95 1.06 2dfvA1 LEU 162 H -0.05 0.61 -0.21 -0.55 8.37 8.17 2dfvA1 LEU 162 HA -0.05 0.28 0.34 -0.75 4.35 4.16 2dfvA1 LEU 162 HB2 -0.08 0.06 0.01 -0.04 1.64 1.59 2dfvA1 LEU 162 HB3 -0.07 -0.07 0.07 -0.04 1.64 1.53 2dfvA1 LEU 162 HG -0.04 -0.04 -0.07 -0.04 1.64 1.45 2dfvA1 LEU 162 HD13 -0.04 -0.03 -0.06 -0.04 0.93 0.75 2dfvA1 LEU 162 HD23 -0.02 0.03 -0.17 -0.04 0.89 0.68 2dfvA1 ALA 163 H -0.11 0.30 -0.65 -0.55 8.40 7.40 2dfvA1 ALA 163 HA -0.31 -0.04 0.36 -0.75 4.34 3.60 2dfvA1 ALA 163 HB3 -0.40 0.02 0.02 -0.04 1.41 1.01 2dfvA1 GLY 164 H -0.06 0.24 -0.28 -0.55 8.43 7.79 2dfvA1 GLY 164 HA2 -0.05 0.06 0.29 -0.51 4.01 3.81 2dfvA1 GLY 164 HA3 0.04 0.02 0.31 -0.51 4.01 3.87 2dfvA1 PRO 165 HA -0.00 -0.03 0.42 -0.51 4.44 4.32 2dfvA1 PRO 165 HB2 0.02 0.07 -0.01 -0.04 2.28 2.32 2dfvA1 PRO 165 HB3 0.01 0.00 0.07 -0.04 2.02 2.07 2dfvA1 PRO 165 HG2 0.02 0.05 0.06 -0.04 2.03 2.12 2dfvA1 PRO 165 HG3 0.01 -0.00 0.07 -0.04 2.03 2.06 2dfvA1 PRO 165 HD2 0.04 0.13 0.17 -0.04 3.68 3.98 2dfvA1 PRO 165 HD3 0.01 0.11 0.13 -0.04 3.65 3.86 2dfvA1 ILE 166 H 0.01 -0.08 0.20 -0.55 8.25 7.83 2dfvA1 ILE 166 HA 0.02 0.17 0.50 -0.75 4.18 4.13 2dfvA1 ILE 166 HB 0.01 0.21 -0.18 -0.04 1.89 1.89 2dfvA1 ILE 166 HG12 0.03 -0.09 -0.01 -0.04 1.49 1.38 2dfvA1 ILE 166 HG13 0.03 0.00 0.06 -0.04 1.21 1.26 2dfvA1 ILE 166 HG23 0.01 -0.04 -0.20 -0.04 0.93 0.66 2dfvA1 ILE 166 HD13 0.03 -0.01 -0.04 -0.04 0.88 0.82 2dfvA1 SER 167 H 0.01 -0.11 0.15 -0.55 8.46 7.96 2dfvA1 SER 167 HA 0.03 0.11 0.29 -0.75 4.49 4.16 2dfvA1 SER 167 HB2 0.01 0.07 0.18 -0.04 3.95 4.16 2dfvA1 SER 167 HB3 0.01 -0.10 0.13 -0.04 3.93 3.94 2dfvA1 GLY 168 H 0.05 0.66 0.12 -0.55 8.43 8.72 2dfvA1 GLY 168 HA2 0.07 0.04 0.40 -0.51 4.01 4.01 2dfvA1 GLY 168 HA3 0.04 -0.03 0.43 -0.51 4.01 3.93 2dfvA1 LYS 169 H 0.05 0.39 -0.26 -0.55 8.42 8.03 2dfvA1 LYS 169 HA 0.04 0.12 0.88 -0.75 4.32 4.60 2dfvA1 LYS 169 HB2 0.03 0.05 -0.07 -0.04 1.87 1.84 2dfvA1 LYS 169 HB3 0.03 -0.03 -0.02 -0.04 1.79 1.73 2dfvA1 LYS 169 HG2 0.03 0.07 -0.69 -0.04 1.46 0.84 2dfvA1 LYS 169 HG3 0.03 0.08 -0.41 -0.04 1.46 1.11 2dfvA1 LYS 169 HD2 0.03 -0.04 -0.03 -0.04 1.69 1.61 2dfvA1 LYS 169 HD3 0.03 0.09 -0.17 -0.04 1.68 1.59 2dfvA1 LYS 169 HE2 0.02 -0.02 -0.16 -0.04 2.99 2.80 2dfvA1 LYS 169 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.91 2dfvA1 SER 170 H 0.02 0.06 0.20 -0.55 8.46 8.19 2dfvA1 SER 170 HA -0.02 0.22 0.36 -0.75 4.49 4.29 2dfvA1 SER 170 HB2 -0.05 0.02 0.11 -0.04 3.95 4.00 2dfvA1 SER 170 HB3 -0.01 0.10 0.17 -0.04 3.93 4.15 2dfvA1 VAL 171 H -0.02 0.77 0.35 -0.55 8.24 8.79 2dfvA1 VAL 171 HA 0.05 0.35 1.08 -0.75 4.13 4.85 2dfvA1 VAL 171 HB 0.03 -0.11 0.08 -0.04 2.12 2.07 2dfvA1 VAL 171 HG13 0.08 -0.04 -0.31 -0.04 0.97 0.66 2dfvA1 VAL 171 HG23 0.04 0.05 -0.31 -0.04 0.95 0.69 2dfvA1 LEU 172 H 0.12 0.68 0.38 -0.55 8.37 9.00 2dfvA1 LEU 172 HA 0.07 0.26 0.99 -0.75 4.35 4.92 2dfvA1 LEU 172 HB2 0.02 0.02 0.05 -0.04 1.64 1.68 2dfvA1 LEU 172 HB3 0.13 0.02 0.17 -0.04 1.64 1.93 2dfvA1 LEU 172 HG 0.19 -0.08 -0.43 -0.04 1.64 1.29 2dfvA1 LEU 172 HD13 0.02 0.03 -0.15 -0.04 0.93 0.79 2dfvA1 LEU 172 HD23 -0.20 -0.02 -0.13 -0.04 0.89 0.50 2dfvA1 ILE 173 H 0.10 0.83 0.34 -0.55 8.25 8.97 2dfvA1 ILE 173 HA 0.23 0.30 1.00 -0.75 4.18 4.96 2dfvA1 ILE 173 HB 0.06 0.02 0.10 -0.04 1.89 2.03 2dfvA1 ILE 173 HG12 0.31 -0.02 -0.02 -0.04 1.49 1.73 2dfvA1 ILE 173 HG13 0.14 0.01 -0.24 -0.04 1.21 1.08 2dfvA1 ILE 173 HG23 0.08 -0.04 -0.19 -0.04 0.93 0.74 2dfvA1 ILE 173 HD13 -0.01 0.02 -0.21 -0.04 0.88 0.64 2dfvA1 THR 174 H 0.28 0.49 0.31 -0.55 8.28 8.81 2dfvA1 THR 174 HA 0.12 0.20 1.06 -0.75 4.39 5.01 2dfvA1 THR 174 HB 0.16 -0.09 0.10 -0.04 4.32 4.46 2dfvA1 THR 174 HG23 0.18 0.04 -0.06 -0.04 1.22 1.34 2dfvA1 GLY 175 H 0.05 0.77 0.20 -0.55 8.43 8.90 2dfvA1 GLY 175 HA2 0.03 -0.07 0.41 -0.51 4.01 3.86 2dfvA1 GLY 175 HA3 0.09 0.10 0.49 -0.51 4.01 4.17 2dfvA1 ALA 176 H -0.02 0.09 0.05 -0.55 8.40 7.97 2dfvA1 ALA 176 HA -0.10 0.17 0.64 -0.75 4.34 4.30 2dfvA1 ALA 176 HB3 -0.07 0.02 -0.06 -0.04 1.41 1.26 2dfvA1 GLY 177 H -0.02 0.02 -0.06 -0.55 8.43 7.83 2dfvA1 GLY 177 HA2 0.00 0.28 0.77 -0.51 4.01 4.55 2dfvA1 GLY 177 HA3 -0.00 0.03 0.41 -0.51 4.01 3.94 2dfvA1 PRO 178 HA -0.05 0.12 0.21 -0.51 4.44 4.21 2dfvA1 PRO 178 HB2 -0.02 -0.03 -0.08 -0.04 2.28 2.11 2dfvA1 PRO 178 HB3 -0.02 0.24 -0.02 -0.04 2.02 2.18 2dfvA1 PRO 178 HG2 -0.01 -0.12 0.12 -0.04 2.03 1.99 2dfvA1 PRO 178 HG3 -0.01 0.14 0.13 -0.04 2.03 2.24 2dfvA1 PRO 178 HD2 0.00 0.02 0.25 -0.04 3.68 3.91 2dfvA1 PRO 178 HD3 0.00 0.35 0.20 -0.04 3.65 4.17 2dfvA1 LEU 179 H -0.02 0.09 -0.23 -0.55 8.37 7.67 2dfvA1 LEU 179 HA -0.05 0.11 0.39 -0.75 4.35 4.04 2dfvA1 LEU 179 HB2 0.08 -0.02 0.08 -0.04 1.64 1.74 2dfvA1 LEU 179 HB3 0.27 0.07 -0.07 -0.04 1.64 1.86 2dfvA1 LEU 179 HG 0.07 0.03 -0.02 -0.04 1.64 1.68 2dfvA1 LEU 179 HD13 0.06 0.01 -0.02 -0.04 0.93 0.93 2dfvA1 LEU 179 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 2dfvA1 GLY 180 H -0.16 0.04 -0.23 -0.55 8.43 7.53 2dfvA1 GLY 180 HA2 -1.55 0.03 0.42 -0.51 4.01 2.40 2dfvA1 GLY 180 HA3 -0.36 0.30 0.23 -0.51 4.01 3.67 2dfvA1 LEU 181 H -0.19 0.51 -0.32 -0.55 8.37 7.82 2dfvA1 LEU 181 HA -0.16 0.04 0.40 -0.75 4.35 3.87 2dfvA1 LEU 181 HB2 -0.11 0.06 0.01 -0.04 1.64 1.56 2dfvA1 LEU 181 HB3 -0.11 0.01 -0.12 -0.04 1.64 1.38 2dfvA1 LEU 181 HG -0.10 0.07 -0.20 -0.04 1.64 1.36 2dfvA1 LEU 181 HD13 -0.06 -0.02 -0.12 -0.04 0.93 0.69 2dfvA1 LEU 181 HD23 -0.11 0.01 -0.14 -0.04 0.89 0.61 2dfvA1 LEU 182 H -0.18 0.53 -0.16 -0.55 8.37 8.01 2dfvA1 LEU 182 HA -0.13 0.04 0.47 -0.75 4.35 3.98 2dfvA1 LEU 182 HB2 -0.13 0.11 0.11 -0.04 1.64 1.69 2dfvA1 LEU 182 HB3 -0.11 -0.05 -0.04 -0.04 1.64 1.40 2dfvA1 LEU 182 HG -0.09 0.09 0.02 -0.04 1.64 1.62 2dfvA1 LEU 182 HD13 -0.06 -0.04 -0.23 -0.04 0.93 0.56 2dfvA1 LEU 182 HD23 -0.08 -0.01 -0.06 -0.04 0.89 0.70 2dfvA1 GLY 183 H -0.47 0.51 -0.22 -0.55 8.43 7.71 2dfvA1 GLY 183 HA2 -0.09 0.00 0.39 -0.51 4.01 3.80 2dfvA1 GLY 183 HA3 -0.57 0.05 0.25 -0.51 4.01 3.23 2dfvA1 ILE 184 H -0.24 0.53 -0.18 -0.55 8.25 7.80 2dfvA1 ILE 184 HA -0.07 0.00 0.40 -0.75 4.18 3.76 2dfvA1 ILE 184 HB -0.11 0.16 0.09 -0.04 1.89 1.99 2dfvA1 ILE 184 HG12 -0.07 -0.06 -0.06 -0.04 1.49 1.26 2dfvA1 ILE 184 HG13 -0.16 0.16 0.05 -0.04 1.21 1.23 2dfvA1 ILE 184 HG23 -0.05 0.01 -0.26 -0.04 0.93 0.58 2dfvA1 ILE 184 HD13 -0.10 -0.03 -0.01 -0.04 0.88 0.70 2dfvA1 ALA 185 H -0.11 0.49 -0.20 -0.55 8.40 8.03 2dfvA1 ALA 185 HA -0.06 0.10 0.41 -0.75 4.34 4.03 2dfvA1 ALA 185 HB3 -0.10 0.00 0.03 -0.04 1.41 1.30 2dfvA1 VAL 186 H -0.08 0.52 -0.22 -0.55 8.24 7.92 2dfvA1 VAL 186 HA -0.05 0.01 0.36 -0.75 4.13 3.69 2dfvA1 VAL 186 HB -0.03 0.07 0.04 -0.04 2.12 2.15 2dfvA1 VAL 186 HG13 -0.03 -0.01 -0.19 -0.04 0.97 0.70 2dfvA1 VAL 186 HG23 -0.07 0.01 -0.09 -0.04 0.95 0.76 2dfvA1 ALA 187 H -0.03 0.69 -0.12 -0.55 8.40 8.40 2dfvA1 ALA 187 HA 0.01 0.01 0.26 -0.75 4.34 3.86 2dfvA1 ALA 187 HB3 0.01 -0.01 0.02 -0.04 1.41 1.40 2dfvA1 LYS 188 H -0.02 0.66 -0.12 -0.55 8.42 8.39 2dfvA1 LYS 188 HA 0.02 0.09 0.59 -0.75 4.32 4.28 2dfvA1 LYS 188 HB2 -0.02 0.07 0.12 -0.04 1.87 1.99 2dfvA1 LYS 188 HB3 0.00 -0.02 0.05 -0.04 1.79 1.78 2dfvA1 LYS 188 HG2 -0.01 0.03 -0.01 -0.04 1.46 1.43 2dfvA1 LYS 188 HG3 -0.01 0.05 -0.02 -0.04 1.46 1.43 2dfvA1 LYS 188 HD2 0.04 0.01 -0.03 -0.04 1.69 1.67 2dfvA1 LYS 188 HD3 0.03 -0.09 0.02 -0.04 1.68 1.59 2dfvA1 LYS 188 HE2 0.05 0.08 0.08 -0.04 2.99 3.17 2dfvA1 LYS 188 HE3 0.05 -0.03 0.09 -0.04 2.99 3.06 2dfvA1 ALA 189 H -0.02 0.56 -0.11 -0.55 8.40 8.28 2dfvA1 ALA 189 HA -0.01 0.05 0.55 -0.75 4.34 4.18 2dfvA1 ALA 189 HB3 -0.03 0.01 -0.02 -0.04 1.41 1.34 2dfvA1 SER 190 H -0.00 0.33 -0.60 -0.55 8.46 7.64 2dfvA1 SER 190 HA -0.00 0.12 0.77 -0.75 4.49 4.62 2dfvA1 SER 190 HB2 0.00 0.04 -0.02 -0.04 3.95 3.93 2dfvA1 SER 190 HB3 -0.00 -0.13 0.08 -0.04 3.93 3.84 2dfvA1 GLY 191 H 0.01 0.41 -0.31 -0.55 8.43 8.00 2dfvA1 GLY 191 HA2 0.02 0.06 0.28 -0.51 4.01 3.87 2dfvA1 GLY 191 HA3 0.02 -0.02 0.41 -0.51 4.01 3.91 2dfvA1 ALA 192 H 0.04 0.39 -0.07 -0.55 8.40 8.21 2dfvA1 ALA 192 HA 0.06 0.14 0.55 -0.75 4.34 4.34 2dfvA1 ALA 192 HB3 0.04 -0.03 -0.08 -0.04 1.41 1.30 2dfvA1 TYR 193 H 0.13 0.39 0.14 -0.55 8.29 8.40 2dfvA1 TYR 193 HA 0.04 -0.19 0.04 -0.75 4.56 3.69 2dfvA1 TYR 193 HB2 0.02 0.18 0.07 -0.04 3.06 3.29 2dfvA1 TYR 193 HB3 0.02 -0.01 -0.01 -0.04 2.98 2.94 2dfvA1 TYR 193 HD2 0.03 0.04 -0.13 -0.04 7.15 7.04 2dfvA1 TYR 193 HE2 0.03 -0.00 -0.01 -0.04 6.85 6.84 2dfvA1 PRO 194 HA -0.84 0.07 0.38 -0.51 4.44 3.55 2dfvA1 PRO 194 HB2 -0.08 0.01 -0.13 -0.04 2.28 2.03 2dfvA1 PRO 194 HB3 -0.61 0.06 0.06 -0.04 2.02 1.49 2dfvA1 PRO 194 HG2 -0.17 -0.06 0.06 -0.04 2.03 1.82 2dfvA1 PRO 194 HG3 -0.20 0.10 0.03 -0.04 2.03 1.92 2dfvA1 PRO 194 HD2 -0.09 0.07 0.47 -0.04 3.68 4.09 2dfvA1 PRO 194 HD3 -0.17 0.12 0.09 -0.04 3.65 3.65 2dfvA1 VAL 195 H -0.08 0.19 0.13 -0.55 8.24 7.93 2dfvA1 VAL 195 HA -0.00 0.23 0.89 -0.75 4.13 4.50 2dfvA1 VAL 195 HB 0.00 -0.03 0.17 -0.04 2.12 2.22 2dfvA1 VAL 195 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.76 2dfvA1 VAL 195 HG23 0.02 0.04 -0.23 -0.04 0.95 0.74 2dfvA1 ILE 196 H 0.02 0.94 0.35 -0.55 8.25 9.01 2dfvA1 ILE 196 HA 0.09 0.17 0.89 -0.75 4.18 4.57 2dfvA1 ILE 196 HB -0.01 -0.02 0.17 -0.04 1.89 2.00 2dfvA1 ILE 196 HG12 -0.11 -0.02 -0.16 -0.04 1.49 1.16 2dfvA1 ILE 196 HG13 -0.05 0.04 -0.29 -0.04 1.21 0.87 2dfvA1 ILE 196 HG23 -0.01 -0.03 -0.25 -0.04 0.93 0.60 2dfvA1 ILE 196 HD13 -0.14 -0.00 -0.12 -0.04 0.88 0.58 2dfvA1 VAL 197 H 0.04 0.58 0.25 -0.55 8.24 8.56 2dfvA1 VAL 197 HA 0.03 0.29 1.11 -0.75 4.13 4.81 2dfvA1 VAL 197 HB -0.01 0.01 0.12 -0.04 2.12 2.20 2dfvA1 VAL 197 HG13 -0.02 -0.02 -0.27 -0.04 0.97 0.61 2dfvA1 VAL 197 HG23 -0.02 0.01 -0.22 -0.04 0.95 0.69 2dfvA1 SER 198 H 0.04 0.76 0.38 -0.55 8.46 9.10 2dfvA1 SER 198 HA -0.00 0.31 1.07 -0.75 4.49 5.11 2dfvA1 SER 198 HB2 0.02 0.04 0.00 -0.04 3.95 3.97 2dfvA1 SER 198 HB3 0.04 -0.05 0.22 -0.04 3.93 4.11 2dfvA1 GLU 199 H -0.05 0.69 0.27 -0.55 8.60 8.96 2dfvA1 GLU 199 HA -0.07 0.01 0.77 -0.75 4.29 4.24 2dfvA1 GLU 199 HB2 -0.04 -0.01 -0.27 -0.04 2.09 1.73 2dfvA1 GLU 199 HB3 -0.05 0.10 -0.10 -0.04 1.99 1.90 2dfvA1 GLU 199 HG2 -0.05 0.09 -0.29 -0.04 2.34 2.06 2dfvA1 GLU 199 HG3 -0.06 0.12 -0.23 -0.04 2.34 2.12 2dfvA1 PRO 200 HA -0.28 0.04 0.63 -0.51 4.44 4.32 2dfvA1 PRO 200 HB2 -0.91 0.09 0.04 -0.04 2.28 1.46 2dfvA1 PRO 200 HB3 -1.72 -0.05 0.11 -0.04 2.02 0.32 2dfvA1 PRO 200 HG2 -0.30 0.04 0.12 -0.04 2.03 1.85 2dfvA1 PRO 200 HG3 -0.66 0.06 0.08 -0.04 2.03 1.47 2dfvA1 PRO 200 HD2 -0.16 0.07 0.27 -0.04 3.68 3.82 2dfvA1 PRO 200 HD3 -0.28 0.10 0.14 -0.04 3.65 3.57 2dfvA1 SER 201 H -0.10 0.06 -0.07 -0.55 8.46 7.80 2dfvA1 SER 201 HA -0.00 0.12 0.59 -0.75 4.49 4.45 2dfvA1 SER 201 HB2 0.03 0.13 0.13 -0.04 3.95 4.20 2dfvA1 SER 201 HB3 0.01 -0.01 0.14 -0.04 3.93 4.03 2dfvA1 ASP 202 H 0.04 0.19 0.23 -0.55 8.40 8.31 2dfvA1 ASP 202 HA 0.00 0.12 0.33 -0.75 4.63 4.33 2dfvA1 ASP 202 HB2 0.06 -0.01 0.12 -0.04 2.71 2.84 2dfvA1 ASP 202 HB3 0.03 0.04 0.04 -0.04 2.70 2.77 2dfvA1 PHE 203 H 0.19 0.09 -0.06 -0.55 8.34 8.00 2dfvA1 PHE 203 HA -0.01 0.11 0.40 -0.75 4.62 4.37 2dfvA1 PHE 203 HB2 0.00 0.01 0.08 -0.04 3.15 3.20 2dfvA1 PHE 203 HB3 -0.00 -0.01 0.07 -0.04 3.06 3.08 2dfvA1 PHE 203 HD2 -0.00 0.01 -0.09 -0.04 7.28 7.16 2dfvA1 PHE 203 HE2 0.00 -0.01 -0.29 -0.04 7.38 7.04 2dfvA1 PHE 203 HZ -0.00 0.01 -0.08 -0.04 7.32 7.21 2dfvA1 ARG 204 H 0.10 0.02 -0.25 -0.55 8.46 7.77 2dfvA1 ARG 204 HA -0.22 0.14 0.44 -0.75 4.34 3.95 2dfvA1 ARG 204 HB2 0.01 -0.14 0.05 -0.04 1.90 1.78 2dfvA1 ARG 204 HB3 -0.03 0.09 -0.04 -0.04 1.80 1.78 2dfvA1 ARG 204 HG2 0.05 0.13 0.10 -0.04 1.67 1.90 2dfvA1 ARG 204 HG3 0.24 -0.00 0.02 -0.04 1.67 1.89 2dfvA1 ARG 204 HD2 0.07 -0.11 0.06 -0.04 3.22 3.20 2dfvA1 ARG 204 HD3 0.03 -0.11 -0.09 -0.04 3.22 3.00 2dfvA1 ARG 205 H -0.05 0.56 -0.17 -0.55 8.46 8.25 2dfvA1 ARG 205 HA -0.07 -0.00 0.53 -0.75 4.34 4.05 2dfvA1 ARG 205 HB2 -0.05 0.13 0.02 -0.04 1.90 1.96 2dfvA1 ARG 205 HB3 -0.04 0.04 0.02 -0.04 1.80 1.78 2dfvA1 ARG 205 HG2 -0.03 -0.01 -0.15 -0.04 1.67 1.44 2dfvA1 ARG 205 HG3 -0.04 -0.05 0.01 -0.04 1.67 1.55 2dfvA1 ARG 205 HD2 -0.02 -0.14 -0.45 -0.04 3.22 2.58 2dfvA1 ARG 205 HD3 -0.04 0.24 -0.13 -0.04 3.22 3.25 2dfvA1 GLU 206 H -0.10 0.52 -0.19 -0.55 8.60 8.28 2dfvA1 GLU 206 HA -0.08 0.05 0.61 -0.75 4.29 4.11 2dfvA1 GLU 206 HB2 -0.06 -0.03 0.10 -0.04 2.09 2.06 2dfvA1 GLU 206 HB3 -0.16 0.12 0.14 -0.04 1.99 2.05 2dfvA1 GLU 206 HG2 -0.06 -0.03 -0.02 -0.04 2.34 2.19 2dfvA1 GLU 206 HG3 -0.12 0.03 -0.23 -0.04 2.34 1.98 2dfvA1 LEU 207 H -0.32 0.47 -0.11 -0.55 8.37 7.86 2dfvA1 LEU 207 HA -0.20 0.05 0.51 -0.75 4.35 3.95 2dfvA1 LEU 207 HB2 -0.25 0.09 0.14 -0.04 1.64 1.58 2dfvA1 LEU 207 HB3 -0.18 -0.03 -0.09 -0.04 1.64 1.30 2dfvA1 LEU 207 HG -0.93 0.11 -0.01 -0.04 1.64 0.77 2dfvA1 LEU 207 HD13 -0.15 -0.01 -0.07 -0.04 0.93 0.65 2dfvA1 LEU 207 HD23 -0.28 0.02 -0.02 -0.04 0.89 0.58 2dfvA1 ALA 208 H -0.13 0.50 -0.25 -0.55 8.40 7.98 2dfvA1 ALA 208 HA -0.09 0.00 0.40 -0.75 4.34 3.89 2dfvA1 ALA 208 HB3 -0.07 0.04 0.09 -0.04 1.41 1.42 2dfvA1 LYS 209 H -0.08 0.40 -0.21 -0.55 8.42 7.97 2dfvA1 LYS 209 HA -0.06 0.06 0.46 -0.75 4.32 4.03 2dfvA1 LYS 209 HB2 -0.06 -0.04 0.07 -0.04 1.87 1.80 2dfvA1 LYS 209 HB3 -0.07 0.09 0.11 -0.04 1.79 1.88 2dfvA1 LYS 209 HG2 -0.05 -0.08 -0.05 -0.04 1.46 1.24 2dfvA1 LYS 209 HG3 -0.05 0.04 -0.16 -0.04 1.46 1.24 2dfvA1 LYS 209 HD2 -0.06 0.14 -0.06 -0.04 1.69 1.67 2dfvA1 LYS 209 HD3 -0.06 -0.13 -0.11 -0.04 1.68 1.35 2dfvA1 LYS 209 HE2 -0.07 -0.11 -0.04 -0.04 2.99 2.74 2dfvA1 LYS 209 HE3 -0.06 0.01 -0.03 -0.04 2.99 2.87 2dfvA1 LYS 210 H -0.09 0.45 -0.14 -0.55 8.42 8.09 2dfvA1 LYS 210 HA -0.06 0.02 0.39 -0.75 4.32 3.92 2dfvA1 LYS 210 HB2 -0.09 0.08 0.10 -0.04 1.87 1.91 2dfvA1 LYS 210 HB3 -0.06 -0.06 -0.01 -0.04 1.79 1.62 2dfvA1 LYS 210 HG2 -0.06 -0.05 0.01 -0.04 1.46 1.32 2dfvA1 LYS 210 HG3 -0.08 0.07 0.04 -0.04 1.46 1.46 2dfvA1 LYS 210 HD2 -0.13 0.00 -0.09 -0.04 1.69 1.44 2dfvA1 LYS 210 HD3 -0.08 -0.01 -0.02 -0.04 1.68 1.53 2dfvA1 LYS 210 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.85 2dfvA1 LYS 210 HE3 -0.07 -0.03 -0.06 -0.04 2.99 2.79 2dfvA1 VAL 211 H -0.08 0.45 -0.27 -0.55 8.24 7.78 2dfvA1 VAL 211 HA -0.06 0.03 0.45 -0.75 4.13 3.80 2dfvA1 VAL 211 HB -0.08 -0.02 0.13 -0.04 2.12 2.11 2dfvA1 VAL 211 HG13 -0.08 0.04 -0.10 -0.04 0.97 0.79 2dfvA1 VAL 211 HG23 -0.09 0.02 -0.08 -0.04 0.95 0.76 2dfvA1 GLY 212 H -0.06 0.26 -0.04 -0.55 8.43 8.05 2dfvA1 GLY 212 HA2 -0.03 0.09 0.07 -0.51 4.01 3.63 2dfvA1 GLY 212 HA3 -0.03 0.10 0.83 -0.51 4.01 4.40 2dfvA1 ALA 213 H -0.05 0.39 0.19 -0.55 8.40 8.38 2dfvA1 ALA 213 HA -0.02 -0.02 0.33 -0.75 4.34 3.88 2dfvA1 ALA 213 HB3 -0.03 -0.01 -0.12 -0.04 1.41 1.21 2dfvA1 ASP 214 H -0.00 0.37 0.40 -0.55 8.40 8.61 2dfvA1 ASP 214 HA -0.10 0.16 0.67 -0.75 4.63 4.60 2dfvA1 ASP 214 HB2 -0.02 -0.06 0.18 -0.04 2.71 2.77 2dfvA1 ASP 214 HB3 -0.15 -0.02 0.10 -0.04 2.70 2.58 2dfvA1 TYR 215 H 0.09 0.43 0.25 -0.55 8.29 8.51 2dfvA1 TYR 215 HA -0.03 0.16 0.70 -0.75 4.56 4.63 2dfvA1 TYR 215 HB2 -0.05 -0.09 0.01 -0.04 3.06 2.89 2dfvA1 TYR 215 HB3 -0.03 0.01 -0.02 -0.04 2.98 2.90 2dfvA1 TYR 215 HD2 -0.07 -0.06 -0.13 -0.04 7.15 6.85 2dfvA1 TYR 215 HE2 -0.09 -0.02 -0.03 -0.04 6.85 6.66 2dfvA1 VAL 216 H 0.06 0.23 0.14 -0.55 8.24 8.12 2dfvA1 VAL 216 HA 0.03 0.26 0.95 -0.75 4.13 4.61 2dfvA1 VAL 216 HB -0.01 -0.02 0.06 -0.04 2.12 2.10 2dfvA1 VAL 216 HG13 -0.03 0.04 -0.12 -0.04 0.97 0.82 2dfvA1 VAL 216 HG23 -0.01 -0.01 -0.09 -0.04 0.95 0.80 2dfvA1 ILE 217 H 0.00 0.65 0.38 -0.55 8.25 8.73 2dfvA1 ILE 217 HA 0.02 0.16 0.82 -0.75 4.18 4.43 2dfvA1 ILE 217 HB 0.01 -0.04 -0.03 -0.04 1.89 1.79 2dfvA1 ILE 217 HG12 0.01 0.07 -0.20 -0.04 1.49 1.33 2dfvA1 ILE 217 HG13 0.03 -0.02 -0.62 -0.04 1.21 0.55 2dfvA1 ILE 217 HG23 0.01 -0.04 -0.35 -0.04 0.93 0.50 2dfvA1 ILE 217 HD13 -0.02 -0.00 -0.21 -0.04 0.88 0.60 2dfvA1 ASN 218 H 0.01 0.23 0.06 -0.55 8.53 8.28 2dfvA1 ASN 218 HA -0.05 0.27 0.71 -0.75 4.76 4.93 2dfvA1 ASN 218 HB2 -0.01 0.12 0.07 -0.04 2.88 3.03 2dfvA1 ASN 218 HB3 0.02 -0.01 0.19 -0.04 2.79 2.95 2dfvA1 ASN 218 HD21 0.05 0.04 0.02 -0.04 7.03 7.09 2dfvA1 ASN 218 HD22 0.02 0.04 0.02 -0.04 7.74 7.78 2dfvA1 PRO 219 HA 0.06 0.25 0.32 -0.51 4.44 4.57 2dfvA1 PRO 219 HB2 0.15 0.04 0.01 -0.04 2.28 2.43 2dfvA1 PRO 219 HB3 0.04 0.01 0.02 -0.04 2.02 2.05 2dfvA1 PRO 219 HG2 -0.26 0.05 -0.07 -0.04 2.03 1.71 2dfvA1 PRO 219 HG3 -0.08 0.02 -0.08 -0.04 2.03 1.85 2dfvA1 PRO 219 HD2 -0.20 0.09 -0.21 -0.04 3.68 3.31 2dfvA1 PRO 219 HD3 -0.06 0.16 -0.05 -0.04 3.65 3.66 2dfvA1 PHE 220 H 0.10 0.05 -0.41 -0.55 8.34 7.53 2dfvA1 PHE 220 HA 0.02 0.16 0.68 -0.75 4.62 4.72 2dfvA1 PHE 220 HB2 0.02 0.00 0.06 -0.04 3.15 3.20 2dfvA1 PHE 220 HB3 0.02 0.06 0.10 -0.04 3.06 3.19 2dfvA1 PHE 220 HD2 0.02 0.05 -0.24 -0.04 7.28 7.07 2dfvA1 PHE 220 HE2 0.03 -0.00 -0.03 -0.04 7.38 7.34 2dfvA1 PHE 220 HZ 0.04 -0.00 0.00 -0.04 7.32 7.32 2dfvA1 GLU 221 H 0.12 0.24 -0.20 -0.55 8.60 8.21 2dfvA1 GLU 221 HA 0.07 0.22 0.91 -0.75 4.29 4.73 2dfvA1 GLU 221 HB2 0.05 -0.00 0.03 -0.04 2.09 2.13 2dfvA1 GLU 221 HB3 0.04 0.01 0.06 -0.04 1.99 2.06 2dfvA1 GLU 221 HG2 0.06 0.06 -0.05 -0.04 2.34 2.38 2dfvA1 GLU 221 HG3 0.10 -0.11 -0.28 -0.04 2.34 2.01 2dfvA1 GLU 222 H 0.06 0.27 0.13 -0.55 8.60 8.52 2dfvA1 GLU 222 HA 0.02 0.19 0.84 -0.75 4.29 4.59 2dfvA1 GLU 222 HB2 0.02 -0.08 -0.17 -0.04 2.09 1.82 2dfvA1 GLU 222 HB3 0.02 0.04 -0.03 -0.04 1.99 1.98 2dfvA1 GLU 222 HG2 0.02 0.10 -0.13 -0.04 2.34 2.29 2dfvA1 GLU 222 HG3 0.03 -0.08 -0.19 -0.04 2.34 2.06 2dfvA1 ASP 223 H 0.01 0.21 0.06 -0.55 8.40 8.13 2dfvA1 ASP 223 HA 0.01 0.11 0.57 -0.75 4.63 4.58 2dfvA1 ASP 223 HB2 0.00 0.09 0.09 -0.04 2.71 2.86 2dfvA1 ASP 223 HB3 -0.00 0.01 0.18 -0.04 2.70 2.85 2dfvA1 VAL 224 H 0.01 0.27 0.14 -0.55 8.24 8.11 2dfvA1 VAL 224 HA -0.01 0.06 0.24 -0.75 4.13 3.67 2dfvA1 VAL 224 HB -0.02 -0.04 0.06 -0.04 2.12 2.08 2dfvA1 VAL 224 HG13 -0.04 0.02 -0.26 -0.04 0.97 0.65 2dfvA1 VAL 224 HG23 0.02 0.02 -0.01 -0.04 0.95 0.94 2dfvA1 VAL 225 H -0.03 0.05 -0.17 -0.55 8.24 7.54 2dfvA1 VAL 225 HA -0.06 0.12 0.26 -0.75 4.13 3.69 2dfvA1 VAL 225 HB -0.04 -0.08 0.02 -0.04 2.12 1.98 2dfvA1 VAL 225 HG13 -0.05 0.05 -0.22 -0.04 0.97 0.71 2dfvA1 VAL 225 HG23 -0.07 0.02 0.02 -0.04 0.95 0.87 2dfvA1 LYS 226 H -0.03 -0.05 -0.26 -0.55 8.42 7.54 2dfvA1 LYS 226 HA -0.03 0.11 0.34 -0.75 4.32 3.99 2dfvA1 LYS 226 HB2 -0.02 -0.03 0.08 -0.04 1.87 1.86 2dfvA1 LYS 226 HB3 -0.02 0.05 -0.01 -0.04 1.79 1.77 2dfvA1 LYS 226 HG2 -0.02 0.07 -0.01 -0.04 1.46 1.46 2dfvA1 LYS 226 HG3 -0.02 -0.11 0.01 -0.04 1.46 1.30 2dfvA1 LYS 226 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.62 2dfvA1 LYS 226 HD3 -0.01 0.04 -0.00 -0.04 1.68 1.67 2dfvA1 LYS 226 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.96 2dfvA1 LYS 226 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.88 2dfvA1 GLU 227 H -0.03 0.42 -0.19 -0.55 8.60 8.26 2dfvA1 GLU 227 HA -0.04 0.03 0.40 -0.75 4.29 3.92 2dfvA1 GLU 227 HB2 -0.04 0.06 -0.01 -0.04 2.09 2.06 2dfvA1 GLU 227 HB3 -0.04 -0.03 -0.07 -0.04 1.99 1.81 2dfvA1 GLU 227 HG2 -0.01 0.16 0.00 -0.04 2.34 2.45 2dfvA1 GLU 227 HG3 -0.01 -0.13 -0.18 -0.04 2.34 1.98 2dfvA1 VAL 228 H -0.06 0.47 -0.26 -0.55 8.24 7.84 2dfvA1 VAL 228 HA -0.12 -0.02 0.19 -0.75 4.13 3.43 2dfvA1 VAL 228 HB -0.07 0.11 0.11 -0.04 2.12 2.23 2dfvA1 VAL 228 HG13 -0.07 -0.01 0.01 -0.04 0.97 0.86 2dfvA1 VAL 228 HG23 -0.07 0.01 -0.08 -0.04 0.95 0.77 2dfvA1 ASP 230 HA -0.04 -0.11 0.34 -0.75 4.63 4.06 2dfvA1 ASP 230 HB2 -0.07 0.15 0.12 -0.04 2.71 2.86 2dfvA1 ASP 230 HB3 -0.05 -0.07 -0.03 -0.04 2.70 2.51 2dfvA1 ILE 231 H -0.16 0.60 -0.60 -0.55 8.25 7.55 2dfvA1 ILE 231 HA -0.22 -0.01 0.40 -0.75 4.18 3.60 2dfvA1 ILE 231 HB -0.29 0.09 0.09 -0.04 1.89 1.74 2dfvA1 ILE 231 HG12 -1.12 -0.05 -0.01 -0.04 1.49 0.27 2dfvA1 ILE 231 HG13 -0.34 0.05 -0.02 -0.04 1.21 0.86 2dfvA1 ILE 231 HG23 -0.54 -0.02 -0.10 -0.04 0.93 0.23 2dfvA1 ILE 231 HD13 -0.44 -0.03 -0.16 -0.04 0.88 0.20 2dfvA1 THR 232 H -0.10 0.44 0.08 -0.55 8.28 8.16 2dfvA1 THR 232 HA -0.06 0.18 0.53 -0.75 4.39 4.29 2dfvA1 THR 232 HB -0.04 0.14 0.08 -0.04 4.32 4.46 2dfvA1 THR 232 HG23 -0.08 -0.01 -0.20 -0.04 1.22 0.89 2dfvA1 ASP 233 H -0.05 0.42 -0.49 -0.55 8.40 7.72 2dfvA1 ASP 233 HA -0.02 0.07 0.29 -0.75 4.63 4.21 2dfvA1 ASP 233 HB2 -0.01 0.11 -0.25 -0.04 2.71 2.52 2dfvA1 ASP 233 HB3 -0.01 -0.05 0.17 -0.04 2.70 2.78 2dfvA1 GLY 234 H -0.04 0.09 -0.45 -0.55 8.43 7.49 2dfvA1 GLY 234 HA2 -0.03 0.00 0.17 -0.51 4.01 3.64 2dfvA1 GLY 234 HA3 -0.02 0.08 0.33 -0.51 4.01 3.89 2dfvA1 ASN 235 H -0.03 0.51 -0.44 -0.55 8.53 8.02 2dfvA1 ASN 235 HA -0.02 0.12 0.67 -0.75 4.76 4.78 2dfvA1 ASN 235 HB2 -0.02 0.18 0.10 -0.04 2.88 3.10 2dfvA1 ASN 235 HB3 -0.01 -0.03 0.08 -0.04 2.79 2.78 2dfvA1 ASN 235 HD21 -0.01 -0.10 0.00 -0.04 7.03 6.89 2dfvA1 ASN 235 HD22 -0.01 0.06 0.01 -0.04 7.74 7.76 2dfvA1 GLY 236 H -0.04 -0.11 -0.24 -0.55 8.43 7.50 2dfvA1 GLY 236 HA2 -0.04 -0.01 0.29 -0.51 4.01 3.74 2dfvA1 GLY 236 HA3 -0.03 0.23 0.38 -0.51 4.01 4.08 2dfvA1 VAL 237 H -0.03 0.44 0.21 -0.55 8.24 8.31 2dfvA1 VAL 237 HA -0.02 0.09 0.51 -0.75 4.13 3.97 2dfvA1 VAL 237 HB 0.02 0.06 -0.26 -0.04 2.12 1.90 2dfvA1 VAL 237 HG13 -0.03 -0.01 -0.23 -0.04 0.97 0.66 2dfvA1 VAL 237 HG23 0.03 -0.00 -0.21 -0.04 0.95 0.72 2dfvA1 ASP 238 H 0.01 0.11 0.23 -0.55 8.40 8.21 2dfvA1 ASP 238 HA 0.02 0.09 0.51 -0.75 4.63 4.50 2dfvA1 ASP 238 HB2 0.03 0.14 0.26 -0.04 2.71 3.09 2dfvA1 ASP 238 HB3 0.03 0.02 0.08 -0.04 2.70 2.80 2dfvA1 VAL 239 H 0.05 0.28 -0.01 -0.55 8.24 8.00 2dfvA1 VAL 239 HA 0.07 0.33 1.03 -0.75 4.13 4.81 2dfvA1 VAL 239 HB 0.05 0.01 0.09 -0.04 2.12 2.23 2dfvA1 VAL 239 HG13 0.04 -0.01 -0.18 -0.04 0.97 0.78 2dfvA1 VAL 239 HG23 0.04 0.00 -0.18 -0.04 0.95 0.77 2dfvA1 PHE 240 H 0.14 0.74 0.42 -0.55 8.34 9.09 2dfvA1 PHE 240 HA 0.01 0.20 1.05 -0.75 4.62 5.13 2dfvA1 PHE 240 HB2 -0.01 0.04 -0.00 -0.04 3.15 3.14 2dfvA1 PHE 240 HB3 -0.01 0.07 0.11 -0.04 3.06 3.19 2dfvA1 PHE 240 HD2 -0.00 0.13 -0.11 -0.04 7.28 7.26 2dfvA1 PHE 240 HE2 0.01 -0.05 -0.11 -0.04 7.38 7.19 2dfvA1 PHE 240 HZ 0.04 -0.12 -0.13 -0.04 7.32 7.07 2dfvA1 LEU 241 H 0.08 0.76 0.37 -0.55 8.37 9.04 2dfvA1 LEU 241 HA -0.41 0.26 1.00 -0.75 4.35 4.45 2dfvA1 LEU 241 HB2 0.18 -0.08 0.17 -0.04 1.64 1.87 2dfvA1 LEU 241 HB3 -0.16 -0.03 -0.04 -0.04 1.64 1.37 2dfvA1 LEU 241 HG 0.05 0.01 -0.22 -0.04 1.64 1.43 2dfvA1 LEU 241 HD13 0.16 -0.00 -0.12 -0.04 0.93 0.92 2dfvA1 LEU 241 HD23 -0.06 0.06 -0.22 -0.04 0.89 0.64 2dfvA1 GLU 242 H -0.59 0.73 0.37 -0.55 8.60 8.57 2dfvA1 GLU 242 HA -0.08 0.03 0.88 -0.75 4.29 4.36 2dfvA1 GLU 242 HB2 -0.71 0.15 0.05 -0.04 2.09 1.54 2dfvA1 GLU 242 HB3 -0.23 -0.07 0.29 -0.04 1.99 1.94 2dfvA1 GLU 242 HG2 0.39 0.06 -0.11 -0.04 2.34 2.65 2dfvA1 GLU 242 HG3 0.25 0.04 -0.04 -0.04 2.34 2.54 2dfvA1 PHE 243 H 0.16 0.69 0.43 -0.55 8.34 9.07 2dfvA1 PHE 243 HA -0.07 0.11 0.97 -0.75 4.62 4.87 2dfvA1 PHE 243 HB2 -0.03 0.30 0.10 -0.04 3.15 3.48 2dfvA1 PHE 243 HB3 -0.04 -0.20 0.14 -0.04 3.06 2.92 2dfvA1 PHE 243 HD2 -0.05 -0.02 -0.16 -0.04 7.28 7.01 2dfvA1 PHE 243 HE2 -0.06 0.04 -0.13 -0.04 7.38 7.19 2dfvA1 PHE 243 HZ -0.06 0.09 -0.01 -0.04 7.32 7.29 2dfvA1 SER 244 H 0.05 -0.02 0.07 -0.55 8.46 8.01 2dfvA1 SER 244 HA 0.05 0.19 0.87 -0.75 4.49 4.85 2dfvA1 SER 244 HB2 0.06 0.04 0.05 -0.04 3.95 4.06 2dfvA1 SER 244 HB3 0.08 0.03 -0.24 -0.04 3.93 3.77 2dfvA1 GLY 245 H -0.12 0.00 -0.06 -0.55 8.43 7.70 2dfvA1 GLY 245 HA2 -0.72 0.04 -0.21 -0.51 4.01 2.61 2dfvA1 GLY 245 HA3 -0.23 0.35 0.38 -0.51 4.01 4.00 2dfvA1 ALA 246 H 0.11 -0.04 -0.27 -0.55 8.40 7.65 2dfvA1 ALA 246 HA 0.17 0.32 0.76 -0.75 4.34 4.83 2dfvA1 ALA 246 HB3 0.14 0.00 0.05 -0.04 1.41 1.56 2dfvA1 PRO 247 HA -0.03 0.07 0.38 -0.51 4.44 4.35 2dfvA1 PRO 247 HB2 0.05 0.02 0.06 -0.04 2.28 2.36 2dfvA1 PRO 247 HB3 -0.03 0.04 0.09 -0.04 2.02 2.08 2dfvA1 PRO 247 HG2 0.08 0.09 0.11 -0.04 2.03 2.27 2dfvA1 PRO 247 HG3 0.12 0.09 0.08 -0.04 2.03 2.27 2dfvA1 PRO 247 HD2 0.14 0.07 0.26 -0.04 3.68 4.11 2dfvA1 PRO 247 HD3 0.25 0.41 0.33 -0.04 3.65 4.60 2dfvA1 LYS 248 H 0.11 0.14 -0.22 -0.55 8.42 7.89 2dfvA1 LYS 248 HA 0.04 0.14 0.45 -0.75 4.32 4.19 2dfvA1 LYS 248 HB2 0.06 0.05 0.06 -0.04 1.87 2.01 2dfvA1 LYS 248 HB3 0.11 -0.02 0.02 -0.04 1.79 1.86 2dfvA1 LYS 248 HG2 0.07 0.07 -0.03 -0.04 1.46 1.52 2dfvA1 LYS 248 HG3 0.06 -0.04 -0.13 -0.04 1.46 1.31 2dfvA1 LYS 248 HD2 0.02 -0.04 0.08 -0.04 1.69 1.72 2dfvA1 LYS 248 HD3 0.02 0.03 0.01 -0.04 1.68 1.70 2dfvA1 LYS 248 HE2 0.02 0.04 -0.00 -0.04 2.99 3.01 2dfvA1 LYS 248 HE3 0.01 -0.03 0.00 -0.04 2.99 2.93 2dfvA1 ALA 249 H 0.14 0.09 -0.22 -0.55 8.40 7.86 2dfvA1 ALA 249 HA 0.08 0.08 0.58 -0.75 4.34 4.32 2dfvA1 ALA 249 HB3 0.17 0.03 0.08 -0.04 1.41 1.64 2dfvA1 LEU 250 H 0.22 0.37 -0.17 -0.55 8.37 8.24 2dfvA1 LEU 250 HA 0.41 0.05 0.42 -0.75 4.35 4.48 2dfvA1 LEU 250 HB2 0.24 -0.03 0.00 -0.04 1.64 1.81 2dfvA1 LEU 250 HB3 -0.01 0.13 0.08 -0.04 1.64 1.80 2dfvA1 LEU 250 HG -0.01 0.01 -0.35 -0.04 1.64 1.25 2dfvA1 LEU 250 HD13 0.19 0.00 -0.07 -0.04 0.93 1.01 2dfvA1 LEU 250 HD23 -0.29 0.00 -0.11 -0.04 0.89 0.45 2dfvA1 GLU 251 H 0.02 0.38 -0.18 -0.55 8.60 8.27 2dfvA1 GLU 251 HA -0.04 0.04 0.41 -0.75 4.29 3.94 2dfvA1 GLU 251 HB2 -0.02 0.02 0.11 -0.04 2.09 2.16 2dfvA1 GLU 251 HB3 -0.01 0.08 0.15 -0.04 1.99 2.17 2dfvA1 GLU 251 HG2 -0.03 0.01 -0.19 -0.04 2.34 2.09 2dfvA1 GLU 251 HG3 -0.03 -0.06 0.03 -0.04 2.34 2.24 2dfvA1 GLN 252 H -0.04 0.48 -0.12 -0.55 8.47 8.24 2dfvA1 GLN 252 HA -0.09 0.03 0.48 -0.75 4.36 4.02 2dfvA1 GLN 252 HB2 -0.06 0.05 0.16 -0.04 2.15 2.27 2dfvA1 GLN 252 HB3 -0.09 -0.05 -0.06 -0.04 2.02 1.78 2dfvA1 GLN 252 HG2 -0.03 -0.08 0.04 -0.04 2.40 2.29 2dfvA1 GLN 252 HG3 -0.01 0.12 0.08 -0.04 2.39 2.54 2dfvA1 GLN 252 HE21 0.06 0.07 0.04 -0.04 6.97 7.09 2dfvA1 GLN 252 HE22 0.02 -0.01 0.03 -0.04 7.69 7.69 2dfvA1 GLY 253 H -0.40 0.54 -0.17 -0.55 8.43 7.85 2dfvA1 GLY 253 HA2 -0.89 0.02 0.38 -0.51 4.01 3.01 2dfvA1 GLY 253 HA3 -2.91 0.03 0.24 -0.51 4.01 0.86 2dfvA1 LEU 254 H -0.26 0.44 -0.23 -0.55 8.37 7.77 2dfvA1 LEU 254 HA -0.07 0.12 0.43 -0.75 4.35 4.08 2dfvA1 LEU 254 HB2 -0.08 -0.02 0.03 -0.04 1.64 1.53 2dfvA1 LEU 254 HB3 -0.07 0.02 -0.05 -0.04 1.64 1.50 2dfvA1 LEU 254 HG 0.09 0.16 0.00 -0.04 1.64 1.85 2dfvA1 LEU 254 HD13 -0.11 -0.06 -0.17 -0.04 0.93 0.55 2dfvA1 LEU 254 HD23 0.05 0.01 -0.13 -0.04 0.89 0.78 2dfvA1 GLN 255 H -0.15 0.32 -0.24 -0.55 8.47 7.85 2dfvA1 GLN 255 HA -0.06 0.10 0.65 -0.75 4.36 4.29 2dfvA1 GLN 255 HB2 -0.09 0.04 0.16 -0.04 2.15 2.21 2dfvA1 GLN 255 HB3 -0.06 -0.06 0.01 -0.04 2.02 1.87 2dfvA1 GLN 255 HG2 -0.04 -0.03 0.00 -0.04 2.40 2.29 2dfvA1 GLN 255 HG3 -0.06 0.17 0.06 -0.04 2.39 2.51 2dfvA1 GLN 255 HE21 -0.02 -0.06 -0.04 -0.04 6.97 6.81 2dfvA1 GLN 255 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.58 2dfvA1 ALA 256 H -0.20 0.33 -0.18 -0.55 8.40 7.80 2dfvA1 ALA 256 HA -0.08 0.05 0.30 -0.75 4.34 3.86 2dfvA1 ALA 256 HB3 -0.16 -0.06 0.01 -0.04 1.41 1.17 2dfvA1 VAL 257 H -0.12 0.23 -0.33 -0.55 8.24 7.47 2dfvA1 VAL 257 HA -0.01 -0.04 0.53 -0.75 4.13 3.86 2dfvA1 VAL 257 HB 0.03 -0.05 0.01 -0.04 2.12 2.07 2dfvA1 VAL 257 HG13 -0.00 0.01 -0.11 -0.04 0.97 0.83 2dfvA1 VAL 257 HG23 0.07 0.01 -0.18 -0.04 0.95 0.80 2dfvA1 THR 258 H 0.00 0.70 0.13 -0.55 8.28 8.57 2dfvA1 THR 258 HA -0.01 0.17 0.41 -0.75 4.39 4.20 2dfvA1 THR 258 HB -0.00 -0.06 -0.36 -0.04 4.32 3.86 2dfvA1 THR 258 HG23 0.01 0.02 -0.18 -0.04 1.22 1.03 2dfvA1 PRO 259 HA 0.01 0.07 0.63 -0.51 4.44 4.64 2dfvA1 PRO 259 HB2 0.00 -0.04 0.04 -0.04 2.28 2.25 2dfvA1 PRO 259 HB3 0.01 0.00 0.11 -0.04 2.02 2.11 2dfvA1 PRO 259 HG2 -0.00 -0.05 0.09 -0.04 2.03 2.02 2dfvA1 PRO 259 HG3 -0.00 0.03 0.09 -0.04 2.03 2.11 2dfvA1 PRO 259 HD2 -0.00 0.07 0.22 -0.04 3.68 3.92 2dfvA1 PRO 259 HD3 -0.01 0.19 0.20 -0.04 3.65 3.98 2dfvA1 ALA 260 H 0.01 0.77 0.25 -0.55 8.40 8.88 2dfvA1 ALA 260 HA 0.00 0.32 0.38 -0.75 4.34 4.29 2dfvA1 ALA 260 HB3 0.01 -0.03 0.14 -0.04 1.41 1.49 2dfvA1 GLY 261 H 0.01 0.37 -0.30 -0.55 8.43 7.96 2dfvA1 GLY 261 HA2 0.02 0.08 0.68 -0.51 4.01 4.28 2dfvA1 GLY 261 HA3 0.02 0.07 0.35 -0.51 4.01 3.93 2dfvA1 ARG 262 H 0.04 0.56 0.41 -0.55 8.46 8.92 2dfvA1 ARG 262 HA -0.01 0.24 1.07 -0.75 4.34 4.88 2dfvA1 ARG 262 HB2 0.05 0.02 -0.08 -0.04 1.90 1.86 2dfvA1 ARG 262 HB3 0.06 0.01 0.13 -0.04 1.80 1.96 2dfvA1 ARG 262 HG2 0.08 0.04 0.00 -0.04 1.67 1.76 2dfvA1 ARG 262 HG3 0.24 -0.03 -0.08 -0.04 1.67 1.76 2dfvA1 ARG 262 HD2 0.09 -0.08 -0.54 -0.04 3.22 2.66 2dfvA1 ARG 262 HD3 0.28 -0.03 -0.29 -0.04 3.22 3.14 2dfvA1 VAL 263 H -0.04 0.71 0.45 -0.55 8.24 8.81 2dfvA1 VAL 263 HA -0.02 0.30 1.09 -0.75 4.13 4.73 2dfvA1 VAL 263 HB -0.04 -0.04 0.14 -0.04 2.12 2.15 2dfvA1 VAL 263 HG13 -0.12 -0.04 -0.19 -0.04 0.97 0.58 2dfvA1 VAL 263 HG23 0.15 0.01 -0.22 -0.04 0.95 0.85 2dfvA1 SER 264 H -0.21 0.65 0.43 -0.55 8.46 8.78 2dfvA1 SER 264 HA -0.01 0.22 1.00 -0.75 4.49 4.96 2dfvA1 SER 264 HB2 -0.18 -0.09 0.17 -0.04 3.95 3.80 2dfvA1 SER 264 HB3 -0.15 -0.08 0.03 -0.04 3.93 3.69 2dfvA1 LEU 265 H -0.08 0.89 0.32 -0.55 8.37 8.95 2dfvA1 LEU 265 HA -0.25 -0.00 1.07 -0.75 4.35 4.41 2dfvA1 LEU 265 HB2 -0.03 -0.00 0.20 -0.04 1.64 1.77 2dfvA1 LEU 265 HB3 -0.01 0.01 -0.00 -0.04 1.64 1.60 2dfvA1 LEU 265 HG -0.07 0.07 -0.20 -0.04 1.64 1.39 2dfvA1 LEU 265 HD13 0.04 -0.01 -0.11 -0.04 0.93 0.82 2dfvA1 LEU 265 HD23 -0.12 0.01 -0.14 -0.04 0.89 0.60 2dfvA1 LEU 266 H -0.33 0.37 0.33 -0.55 8.37 8.19 2dfvA1 LEU 266 HA -0.15 0.29 0.93 -0.75 4.35 4.67 2dfvA1 LEU 266 HB2 -0.36 0.02 -0.05 -0.04 1.64 1.21 2dfvA1 LEU 266 HB3 -0.46 0.00 0.14 -0.04 1.64 1.28 2dfvA1 LEU 266 HG -0.09 -0.05 -0.15 -0.04 1.64 1.31 2dfvA1 LEU 266 HD13 -0.08 0.07 -0.06 -0.04 0.93 0.82 2dfvA1 LEU 266 HD23 0.07 -0.02 -0.14 -0.04 0.89 0.77 2dfvA1 GLY 267 H -0.23 0.35 0.22 -0.55 8.43 8.22 2dfvA1 GLY 267 HA2 -0.14 0.07 0.14 -0.51 4.01 3.57 2dfvA1 GLY 267 HA3 -0.20 -0.31 0.11 -0.51 4.01 3.09 2dfvA1 LEU 268 H -0.20 0.15 0.12 -0.55 8.37 7.89 2dfvA1 LEU 268 HA -0.30 0.14 0.85 -0.75 4.35 4.28 2dfvA1 LEU 268 HB2 -0.13 -0.06 0.11 -0.04 1.64 1.52 2dfvA1 LEU 268 HB3 -0.10 0.07 0.02 -0.04 1.64 1.59 2dfvA1 LEU 268 HG -0.12 0.14 -0.19 -0.04 1.64 1.43 2dfvA1 LEU 268 HD13 -0.11 -0.02 -0.01 -0.04 0.93 0.75 2dfvA1 LEU 268 HD23 -0.05 0.01 -0.03 -0.04 0.89 0.78 2dfvA1 TYR 269 H -0.06 0.12 0.12 -0.55 8.29 7.93 2dfvA1 TYR 269 HA 0.02 0.40 0.52 -0.75 4.56 4.75 2dfvA1 TYR 269 HB2 0.01 0.15 0.06 -0.04 3.06 3.24 2dfvA1 TYR 269 HB3 0.02 -0.04 0.05 -0.04 2.98 2.96 2dfvA1 TYR 269 HD2 0.02 0.06 -0.26 -0.04 7.15 6.94 2dfvA1 TYR 269 HE2 0.03 0.01 -0.27 -0.04 6.85 6.58 2dfvA1 PRO 270 HA 0.03 0.08 0.50 -0.51 4.44 4.54 2dfvA1 PRO 270 HB2 0.06 -0.00 -0.01 -0.04 2.28 2.29 2dfvA1 PRO 270 HB3 0.04 0.01 0.14 -0.04 2.02 2.17 2dfvA1 PRO 270 HG2 0.08 -0.03 0.14 -0.04 2.03 2.18 2dfvA1 PRO 270 HG3 0.07 0.06 0.15 -0.04 2.03 2.26 2dfvA1 PRO 270 HD2 0.19 0.01 0.25 -0.04 3.68 4.08 2dfvA1 PRO 270 HD3 0.14 0.40 0.36 -0.04 3.65 4.52 2dfvA1 GLY 271 H 0.11 0.16 -0.22 -0.55 8.43 7.93 2dfvA1 GLY 271 HA2 0.05 0.12 0.29 -0.51 4.01 3.95 2dfvA1 GLY 271 HA3 0.04 -0.00 0.39 -0.51 4.01 3.93 2dfvA1 LYS 272 H 0.02 0.10 0.11 -0.55 8.42 8.09 2dfvA1 LYS 272 HA 0.02 0.07 0.52 -0.75 4.32 4.18 2dfvA1 LYS 272 HB2 0.00 -0.02 0.05 -0.04 1.87 1.86 2dfvA1 LYS 272 HB3 -0.00 0.07 0.06 -0.04 1.79 1.87 2dfvA1 LYS 272 HG2 0.01 0.04 0.05 -0.04 1.46 1.52 2dfvA1 LYS 272 HG3 0.01 -0.03 0.08 -0.04 1.46 1.48 2dfvA1 LYS 272 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 2dfvA1 LYS 272 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 2dfvA1 LYS 272 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 2dfvA1 LYS 272 HE3 0.00 0.00 0.01 -0.04 2.99 2.97 2dfvA1 VAL 273 H -0.04 0.18 0.18 -0.55 8.24 8.02 2dfvA1 VAL 273 HA -0.06 0.16 0.84 -0.75 4.13 4.31 2dfvA1 VAL 273 HB -0.19 0.01 -0.04 -0.04 2.12 1.86 2dfvA1 VAL 273 HG13 -0.50 0.03 -0.10 -0.04 0.97 0.35 2dfvA1 VAL 273 HG23 -0.20 -0.00 -0.04 -0.04 0.95 0.67 2dfvA1 THR 274 H -0.03 0.19 0.08 -0.55 8.28 7.97 2dfvA1 THR 274 HA 0.02 0.16 0.89 -0.75 4.39 4.71 2dfvA1 THR 274 HB -0.00 -0.01 0.12 -0.04 4.32 4.38 2dfvA1 THR 274 HG23 0.01 0.00 -0.12 -0.04 1.22 1.07 2dfvA1 ILE 275 H 0.10 0.25 0.15 -0.55 8.25 8.20 2dfvA1 ILE 275 HA 0.02 0.20 0.86 -0.75 4.18 4.51 2dfvA1 ILE 275 HB 0.27 0.01 -0.09 -0.04 1.89 2.03 2dfvA1 ILE 275 HG12 -0.01 -0.12 -0.68 -0.04 1.49 0.64 2dfvA1 ILE 275 HG13 -0.05 0.05 -0.23 -0.04 1.21 0.94 2dfvA1 ILE 275 HG23 -0.17 -0.01 -0.35 -0.04 0.93 0.37 2dfvA1 ILE 275 HD13 -0.06 0.04 -0.15 -0.04 0.88 0.67 2dfvA1 ASP 276 H 0.02 0.24 0.07 -0.55 8.40 8.17 2dfvA1 ASP 276 HA 0.07 0.10 0.73 -0.75 4.63 4.77 2dfvA1 ASP 276 HB2 0.02 0.08 0.11 -0.04 2.71 2.88 2dfvA1 ASP 276 HB3 0.01 0.08 0.19 -0.04 2.70 2.93 2dfvA1 PHE 277 H 0.31 0.40 0.06 -0.55 8.34 8.56 2dfvA1 PHE 277 HA -0.04 0.12 0.36 -0.75 4.62 4.30 2dfvA1 PHE 277 HB2 -0.06 0.01 0.14 -0.04 3.15 3.20 2dfvA1 PHE 277 HB3 -0.07 0.04 -0.05 -0.04 3.06 2.93 2dfvA1 PHE 277 HD2 -0.05 0.03 -0.05 -0.04 7.28 7.17 2dfvA1 PHE 277 HE2 -0.04 0.02 -0.04 -0.04 7.38 7.28 2dfvA1 PHE 277 HZ -0.03 0.03 -0.04 -0.04 7.32 7.24 2dfvA1 ASN 278 H 0.05 0.11 -0.04 -0.55 8.53 8.10 2dfvA1 ASN 278 HA -0.24 0.09 0.38 -0.75 4.76 4.24 2dfvA1 ASN 278 HB2 -0.01 -0.05 0.09 -0.04 2.88 2.86 2dfvA1 ASN 278 HB3 -0.25 0.09 -0.01 -0.04 2.79 2.58 2dfvA1 ASN 278 HD21 -0.02 0.03 0.03 -0.04 7.03 7.03 2dfvA1 ASN 278 HD22 0.01 0.03 0.02 -0.04 7.74 7.76 2dfvA1 ASN 279 H 0.03 0.03 -0.20 -0.55 8.53 7.86 2dfvA1 ASN 279 HA 0.33 0.13 0.43 -0.75 4.76 4.90 2dfvA1 ASN 279 HB2 0.06 -0.04 0.04 -0.04 2.88 2.90 2dfvA1 ASN 279 HB3 0.09 0.12 -0.03 -0.04 2.79 2.93 2dfvA1 ASN 279 HD21 0.10 0.02 -0.02 -0.04 7.03 7.09 2dfvA1 ASN 279 HD22 0.07 -0.03 0.01 -0.04 7.74 7.74 2dfvA1 LEU 280 H -0.01 0.29 -0.13 -0.55 8.37 7.97 2dfvA1 LEU 280 HA -0.01 0.32 0.70 -0.75 4.35 4.61 2dfvA1 LEU 280 HB2 -0.09 -0.01 -0.04 -0.04 1.64 1.45 2dfvA1 LEU 280 HB3 -0.06 0.12 -0.10 -0.04 1.64 1.56 2dfvA1 LEU 280 HG -0.01 -0.14 -0.00 -0.04 1.64 1.44 2dfvA1 LEU 280 HD13 -0.05 -0.04 -0.06 -0.04 0.93 0.74 2dfvA1 LEU 280 HD23 -0.02 0.05 -0.21 -0.04 0.89 0.67 2dfvA1 ILE 281 H -0.08 0.25 -0.06 -0.55 8.25 7.81 2dfvA1 ILE 281 HA -0.09 0.29 0.87 -0.75 4.18 4.50 2dfvA1 ILE 281 HB -0.25 -0.04 0.14 -0.04 1.89 1.70 2dfvA1 ILE 281 HG12 -0.23 0.10 -0.14 -0.04 1.49 1.19 2dfvA1 ILE 281 HG13 -0.28 -0.07 -0.35 -0.04 1.21 0.46 2dfvA1 ILE 281 HG23 -0.12 0.01 -0.14 -0.04 0.93 0.64 2dfvA1 ILE 281 HD13 -1.00 -0.03 -0.12 -0.04 0.88 -0.32 2dfvA1 ILE 282 H -0.08 0.48 0.19 -0.55 8.25 8.30 2dfvA1 ILE 282 HA -0.04 0.13 0.48 -0.75 4.18 3.99 2dfvA1 ILE 282 HB -0.26 0.04 0.27 -0.04 1.89 1.89 2dfvA1 ILE 282 HG12 -0.01 0.05 -0.02 -0.04 1.49 1.47 2dfvA1 ILE 282 HG13 0.02 -0.02 -0.02 -0.04 1.21 1.14 2dfvA1 ILE 282 HG23 -0.21 0.00 -0.05 -0.04 0.93 0.63 2dfvA1 ILE 282 HD13 -0.01 -0.03 -0.09 -0.04 0.88 0.71 2dfvA1 PHE 283 H -0.11 0.61 0.19 -0.55 8.34 8.48 2dfvA1 PHE 283 HA -0.00 0.04 0.43 -0.75 4.62 4.34 2dfvA1 PHE 283 HB2 -0.00 0.08 0.18 -0.04 3.15 3.37 2dfvA1 PHE 283 HB3 -0.01 0.02 0.06 -0.04 3.06 3.09 2dfvA1 PHE 283 HD2 0.00 -0.00 -0.05 -0.04 7.28 7.19 2dfvA1 PHE 283 HE2 0.00 -0.04 -0.04 -0.04 7.38 7.27 2dfvA1 PHE 283 HZ 0.00 -0.03 -0.01 -0.04 7.32 7.24 2dfvA1 LYS 284 H 0.07 -0.01 -0.75 -0.55 8.42 7.18 2dfvA1 LYS 284 HA 0.05 0.14 0.72 -0.75 4.32 4.47 2dfvA1 LYS 284 HB2 0.01 0.11 -0.27 -0.04 1.87 1.67 2dfvA1 LYS 284 HB3 0.01 0.01 0.03 -0.04 1.79 1.79 2dfvA1 LYS 284 HG2 0.02 -0.03 -0.01 -0.04 1.46 1.40 2dfvA1 LYS 284 HG3 0.06 0.01 -0.10 -0.04 1.46 1.39 2dfvA1 LYS 284 HD2 0.00 -0.13 0.03 -0.04 1.69 1.56 2dfvA1 LYS 284 HD3 -0.01 0.15 0.13 -0.04 1.68 1.90 2dfvA1 LYS 284 HE2 -0.01 -0.02 -0.16 -0.04 2.99 2.76 2dfvA1 LYS 284 HE3 -0.01 -0.11 -0.08 -0.04 2.99 2.76 2dfvA1 ALA 285 H 0.04 0.36 -0.46 -0.55 8.40 7.79 2dfvA1 ALA 285 HA 0.00 0.00 0.39 -0.75 4.34 3.98 2dfvA1 ALA 285 HB3 0.02 -0.00 0.05 -0.04 1.41 1.43 2dfvA1 LEU 286 H -0.03 0.43 -0.02 -0.55 8.37 8.21 2dfvA1 LEU 286 HA -0.02 0.24 0.40 -0.75 4.35 4.21 2dfvA1 LEU 286 HB2 -0.06 -0.18 -0.03 -0.04 1.64 1.32 2dfvA1 LEU 286 HB3 -0.04 0.04 -0.13 -0.04 1.64 1.47 2dfvA1 LEU 286 HG -0.03 -0.05 -0.01 -0.04 1.64 1.51 2dfvA1 LEU 286 HD13 -0.03 -0.03 -0.04 -0.04 0.93 0.80 2dfvA1 LEU 286 HD23 -0.00 0.04 -0.16 -0.04 0.89 0.72 2dfvA1 THR 287 H -0.06 0.65 0.27 -0.55 8.28 8.59 2dfvA1 THR 287 HA -0.17 0.07 0.84 -0.75 4.39 4.37 2dfvA1 THR 287 HB -0.12 0.03 0.19 -0.04 4.32 4.37 2dfvA1 THR 287 HG23 -0.49 -0.02 -0.08 -0.04 1.22 0.59 2dfvA1 ILE 288 H -0.24 0.19 0.07 -0.55 8.25 7.72 2dfvA1 ILE 288 HA -0.18 0.29 1.07 -0.75 4.18 4.61 2dfvA1 ILE 288 HB -0.10 -0.05 0.03 -0.04 1.89 1.73 2dfvA1 ILE 288 HG12 -0.07 0.08 -0.21 -0.04 1.49 1.25 2dfvA1 ILE 288 HG13 -0.11 0.01 -0.44 -0.04 1.21 0.63 2dfvA1 ILE 288 HG23 -0.06 -0.03 -0.26 -0.04 0.93 0.53 2dfvA1 ILE 288 HD13 -0.12 -0.02 -0.12 -0.04 0.88 0.57 2dfvA1 TYR 289 H -0.06 0.83 0.33 -0.55 8.29 8.84 2dfvA1 TYR 289 HA -0.01 0.10 0.94 -0.75 4.56 4.84 2dfvA1 TYR 289 HB2 -0.06 -0.02 0.19 -0.04 3.06 3.13 2dfvA1 TYR 289 HB3 -0.02 0.06 -0.02 -0.04 2.98 2.96 2dfvA1 TYR 289 HD2 -0.02 0.01 -0.05 -0.04 7.15 7.04 2dfvA1 TYR 289 HE2 -0.01 -0.03 -0.10 -0.04 6.85 6.66 2dfvA1 GLY 290 H 0.08 0.14 0.12 -0.55 8.43 8.23 2dfvA1 GLY 290 HA2 0.01 0.15 0.94 -0.51 4.01 4.60 2dfvA1 GLY 290 HA3 0.04 -0.02 0.32 -0.51 4.01 3.84 2dfvA1 ILE 291 H -0.03 0.67 0.26 -0.55 8.25 8.60 2dfvA1 ILE 291 HA 0.01 0.15 0.81 -0.75 4.18 4.40 2dfvA1 ILE 291 HB -0.11 -0.05 -0.04 -0.04 1.89 1.64 2dfvA1 ILE 291 HG12 -0.08 -0.04 -0.28 -0.04 1.49 1.05 2dfvA1 ILE 291 HG13 -0.13 -0.05 -0.21 -0.04 1.21 0.77 2dfvA1 ILE 291 HG23 -0.07 0.00 -0.23 -0.04 0.93 0.59 2dfvA1 ILE 291 HD13 -0.02 0.06 -0.33 -0.04 0.88 0.55 2dfvA1 THR 292 H 0.05 0.30 0.08 -0.55 8.28 8.17 2dfvA1 THR 292 HA -0.00 0.07 0.42 -0.75 4.39 4.13 2dfvA1 THR 292 HB 0.02 0.08 -0.13 -0.04 4.32 4.24 2dfvA1 THR 292 HG23 0.05 0.01 -0.16 -0.04 1.22 1.09 2dfvA1 GLY 293 H 0.00 0.07 0.09 -0.55 8.43 8.05 2dfvA1 GLY 293 HA2 -0.19 -0.02 0.31 -0.51 4.01 3.61 2dfvA1 GLY 293 HA3 -0.36 0.07 0.39 -0.51 4.01 3.61 2dfvA1 ARG 294 H -0.32 0.24 0.20 -0.55 8.46 8.03 2dfvA1 ARG 294 HA -0.19 0.21 0.72 -0.75 4.34 4.33 2dfvA1 ARG 294 HB2 -0.10 -0.06 -0.06 -0.04 1.90 1.64 2dfvA1 ARG 294 HB3 -0.20 0.01 -0.12 -0.04 1.80 1.44 2dfvA1 ARG 294 HG2 -0.34 -0.01 -0.26 -0.04 1.67 1.01 2dfvA1 ARG 294 HG3 -0.20 0.04 -0.56 -0.04 1.67 0.91 2dfvA1 ARG 294 HD2 -0.72 0.02 -0.06 -0.04 3.22 2.41 2dfvA1 ARG 294 HD3 -0.37 0.19 0.11 -0.04 3.22 3.11 2dfvA1 HIS 295 H -0.03 0.19 0.10 -0.55 8.41 8.12 2dfvA1 HIS 295 HA -0.19 0.10 0.70 -0.75 4.63 4.49 2dfvA1 HIS 295 HB2 -0.13 -0.05 0.15 -0.04 3.26 3.19 2dfvA1 HIS 295 HB3 -0.08 0.01 0.02 -0.04 3.20 3.11 2dfvA1 HIS 295 HD2 -0.12 0.04 0.04 -0.04 6.97 6.89 2dfvA1 HIS 295 HE1 -0.33 0.10 -0.03 -0.04 7.75 7.44 2dfvA1 LEU 296 H 0.00 0.24 0.18 -0.55 8.37 8.24 2dfvA1 LEU 296 HA -0.52 0.10 0.40 -0.75 4.35 3.57 2dfvA1 LEU 296 HB2 -0.39 -0.06 0.19 -0.04 1.64 1.33 2dfvA1 LEU 296 HB3 -1.53 0.10 0.05 -0.04 1.64 0.22 2dfvA1 LEU 296 HG -0.26 0.07 -0.00 -0.04 1.64 1.40 2dfvA1 LEU 296 HD13 -0.41 0.00 -0.04 -0.04 0.93 0.45 2dfvA1 LEU 296 HD23 -0.55 -0.01 -0.21 -0.04 0.89 0.09 2dfvA1 TRP 297 H 0.38 0.14 0.11 -0.55 7.97 8.06 2dfvA1 TRP 297 HA 0.14 0.06 0.48 -0.75 4.62 4.55 2dfvA1 TRP 297 HB2 0.39 0.08 0.07 -0.04 3.23 3.72 2dfvA1 TRP 297 HB3 0.22 -0.00 0.13 -0.04 3.23 3.54 2dfvA1 TRP 297 HD1 0.09 0.03 -0.09 -0.04 7.22 7.22 2dfvA1 TRP 297 HE1 -0.07 0.05 -0.01 -0.04 10.20 10.13 2dfvA1 TRP 297 HE3 -0.67 -0.11 0.03 -0.04 7.59 6.80 2dfvA1 TRP 297 HZ2 -0.13 0.32 0.09 -0.04 7.44 7.67 2dfvA1 TRP 297 HZ3 -1.52 -0.04 -0.12 -0.04 7.13 5.42 2dfvA1 TRP 297 HH2 -0.33 0.03 -0.13 -0.04 7.19 6.72 2dfvA1 GLU 298 H 0.26 0.15 -0.22 -0.55 8.60 8.25 2dfvA1 GLU 298 HA 0.40 0.06 0.24 -0.75 4.29 4.23 2dfvA1 GLU 298 HB2 0.14 0.03 0.05 -0.04 2.09 2.27 2dfvA1 GLU 298 HB3 0.08 -0.02 -0.01 -0.04 1.99 2.01 2dfvA1 GLU 298 HG2 0.01 0.00 -0.05 -0.04 2.34 2.26 2dfvA1 GLU 298 HG3 0.02 0.00 -0.22 -0.04 2.34 2.09 2dfvA1 THR 299 H 0.10 0.41 -0.16 -0.55 8.28 8.08 2dfvA1 THR 299 HA -0.05 0.08 0.38 -0.75 4.39 4.05 2dfvA1 THR 299 HB -0.11 0.07 0.07 -0.04 4.32 4.32 2dfvA1 THR 299 HG23 -0.28 0.02 -0.05 -0.04 1.22 0.88 2dfvA1 TRP 300 H 0.17 0.18 -0.19 -0.55 7.97 7.58 2dfvA1 TRP 300 HA -0.49 0.02 0.45 -0.75 4.62 3.84 2dfvA1 TRP 300 HB2 -0.76 0.10 0.15 -0.04 3.23 2.68 2dfvA1 TRP 300 HB3 -2.89 0.03 -0.02 -0.04 3.23 0.31 2dfvA1 TRP 300 HD1 -0.26 -0.00 -0.04 -0.04 7.22 6.87 2dfvA1 TRP 300 HE1 -0.22 -0.06 -0.07 -0.04 10.20 9.81 2dfvA1 TRP 300 HE3 -1.59 0.02 -0.07 -0.04 7.59 5.90 2dfvA1 TRP 300 HZ2 -0.02 -0.03 -0.09 -0.04 7.44 7.25 2dfvA1 TRP 300 HZ3 -0.10 0.06 -0.10 -0.04 7.13 6.95 2dfvA1 TRP 300 HH2 0.01 0.03 -0.16 -0.04 7.19 7.03 2dfvA1 TYR 301 H 0.19 0.40 -0.14 -0.55 8.29 8.19 2dfvA1 TYR 301 HA 0.44 0.04 0.44 -0.75 4.56 4.72 2dfvA1 TYR 301 HB2 0.19 0.07 0.10 -0.04 3.06 3.38 2dfvA1 TYR 301 HB3 0.19 -0.01 -0.05 -0.04 2.98 3.08 2dfvA1 TYR 301 HD2 0.33 -0.01 -0.11 -0.04 7.15 7.32 2dfvA1 TYR 301 HE2 0.21 -0.03 -0.04 -0.04 6.85 6.96 2dfvA1 THR 302 H 0.15 0.52 -0.08 -0.55 8.28 8.32 2dfvA1 THR 302 HA 0.08 0.02 0.51 -0.75 4.39 4.24 2dfvA1 THR 302 HB -0.03 0.06 0.16 -0.04 4.32 4.47 2dfvA1 THR 302 HG23 -0.02 0.00 -0.10 -0.04 1.22 1.06 2dfvA1 VAL 303 H -0.11 0.65 -0.01 -0.55 8.24 8.22 2dfvA1 VAL 303 HA -0.10 0.01 0.41 -0.75 4.13 3.70 2dfvA1 VAL 303 HB -0.35 0.07 0.13 -0.04 2.12 1.92 2dfvA1 VAL 303 HG13 -0.23 -0.01 -0.17 -0.04 0.97 0.52 2dfvA1 VAL 303 HG23 -0.35 0.05 -0.10 -0.04 0.95 0.51 2dfvA1 SER 304 H 0.06 0.69 -0.12 -0.55 8.46 8.55 2dfvA1 SER 304 HA 0.16 -0.03 0.39 -0.75 4.49 4.26 2dfvA1 SER 304 HB2 0.49 0.09 0.13 -0.04 3.95 4.62 2dfvA1 SER 304 HB3 0.37 0.06 0.13 -0.04 3.93 4.46 2dfvA1 ARG 305 H 0.15 0.59 -0.10 -0.55 8.46 8.54 2dfvA1 ARG 305 HA 0.10 -0.00 0.55 -0.75 4.34 4.24 2dfvA1 ARG 305 HB2 0.08 0.10 0.10 -0.04 1.90 2.15 2dfvA1 ARG 305 HB3 0.07 -0.04 -0.02 -0.04 1.80 1.76 2dfvA1 ARG 305 HG2 0.19 0.22 0.09 -0.04 1.67 2.13 2dfvA1 ARG 305 HG3 0.11 -0.05 -0.00 -0.04 1.67 1.69 2dfvA1 ARG 305 HD2 0.09 -0.01 0.02 -0.04 3.22 3.28 2dfvA1 ARG 305 HD3 0.15 -0.03 -0.04 -0.04 3.22 3.26 2dfvA1 LEU 306 H 0.03 0.65 -0.09 -0.55 8.37 8.41 2dfvA1 LEU 306 HA 0.01 0.04 0.55 -0.75 4.35 4.19 2dfvA1 LEU 306 HB2 -0.03 0.09 0.12 -0.04 1.64 1.78 2dfvA1 LEU 306 HB3 -0.03 -0.07 -0.05 -0.04 1.64 1.44 2dfvA1 LEU 306 HG -0.00 0.07 0.01 -0.04 1.64 1.67 2dfvA1 LEU 306 HD13 -0.04 -0.02 -0.12 -0.04 0.93 0.70 2dfvA1 LEU 306 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.78 2dfvA1 LEU 307 H 0.02 0.60 -0.14 -0.55 8.37 8.31 2dfvA1 LEU 307 HA -0.02 -0.01 0.50 -0.75 4.35 4.07 2dfvA1 LEU 307 HB2 0.08 0.14 0.14 -0.04 1.64 1.95 2dfvA1 LEU 307 HB3 0.10 -0.05 -0.06 -0.04 1.64 1.58 2dfvA1 LEU 307 HG -0.02 0.07 -0.05 -0.04 1.64 1.60 2dfvA1 LEU 307 HD13 0.07 -0.02 -0.20 -0.04 0.93 0.74 2dfvA1 LEU 307 HD23 -0.06 -0.02 -0.09 -0.04 0.89 0.69 2dfvA1 GLN 308 H 0.08 0.51 -0.09 -0.55 8.47 8.42 2dfvA1 GLN 308 HA 0.08 0.02 0.35 -0.75 4.36 4.05 2dfvA1 GLN 308 HB2 0.07 0.11 0.15 -0.04 2.15 2.44 2dfvA1 GLN 308 HB3 0.06 -0.06 0.01 -0.04 2.02 1.99 2dfvA1 GLN 308 HG2 0.09 -0.10 0.01 -0.04 2.40 2.36 2dfvA1 GLN 308 HG3 0.11 0.18 0.10 -0.04 2.39 2.73 2dfvA1 GLN 308 HE21 0.11 -0.06 -0.05 -0.04 6.97 6.93 2dfvA1 GLN 308 HE22 0.13 0.14 -0.23 -0.04 7.69 7.69 2dfvA1 SER 309 H 0.03 0.41 -0.32 -0.55 8.46 8.04 2dfvA1 SER 309 HA 0.03 0.03 0.48 -0.75 4.49 4.27 2dfvA1 SER 309 HB2 0.01 -0.04 0.11 -0.04 3.95 3.99 2dfvA1 SER 309 HB3 0.02 0.12 0.14 -0.04 3.93 4.17 2dfvA1 GLY 310 H 0.02 0.35 -0.43 -0.55 8.43 7.82 2dfvA1 GLY 310 HA2 0.01 0.04 0.30 -0.51 4.01 3.85 2dfvA1 GLY 310 HA3 0.02 0.04 0.41 -0.51 4.01 3.97 2dfvA1 LYS 311 H -0.01 0.10 -0.32 -0.55 8.42 7.64 2dfvA1 LYS 311 HA -0.02 0.15 0.46 -0.75 4.32 4.15 2dfvA1 LYS 311 HB2 -0.02 -0.02 0.00 -0.04 1.87 1.80 2dfvA1 LYS 311 HB3 -0.02 0.02 0.11 -0.04 1.79 1.86 2dfvA1 LYS 311 HG2 -0.00 0.08 -0.13 -0.04 1.46 1.37 2dfvA1 LYS 311 HG3 -0.00 0.01 0.02 -0.04 1.46 1.44 2dfvA1 LYS 311 HD2 -0.01 0.00 0.03 -0.04 1.69 1.67 2dfvA1 LYS 311 HD3 -0.00 0.03 -0.09 -0.04 1.68 1.57 2dfvA1 LYS 311 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 2dfvA1 LYS 311 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 2dfvA1 LEU 312 H -0.06 0.09 -0.16 -0.55 8.37 7.69 2dfvA1 LEU 312 HA -0.07 0.19 0.70 -0.75 4.35 4.41 2dfvA1 LEU 312 HB2 -0.16 -0.04 -0.01 -0.04 1.64 1.40 2dfvA1 LEU 312 HB3 -0.13 -0.04 -0.15 -0.04 1.64 1.27 2dfvA1 LEU 312 HG -0.06 0.07 -0.14 -0.04 1.64 1.46 2dfvA1 LEU 312 HD13 -0.09 -0.02 -0.20 -0.04 0.93 0.57 2dfvA1 LEU 312 HD23 -0.07 0.03 -0.24 -0.04 0.89 0.57 2dfvA1 ASN 313 H -0.08 0.22 0.09 -0.55 8.53 8.21 2dfvA1 ASN 313 HA -0.07 0.10 0.59 -0.75 4.76 4.62 2dfvA1 ASN 313 HB2 -0.05 0.09 0.12 -0.04 2.88 2.99 2dfvA1 ASN 313 HB3 -0.06 0.08 0.31 -0.04 2.79 3.08 2dfvA1 ASN 313 HD21 -0.04 -0.03 0.08 -0.04 7.03 7.01 2dfvA1 ASN 313 HD22 -0.05 0.45 0.25 -0.04 7.74 8.35 2dfvA1 LEU 314 H -0.18 0.34 0.08 -0.55 8.37 8.07 2dfvA1 LEU 314 HA -0.11 0.11 0.36 -0.75 4.35 3.95 2dfvA1 LEU 314 HB2 -0.56 0.04 -0.01 -0.04 1.64 1.08 2dfvA1 LEU 314 HB3 -0.20 -0.04 -0.04 -0.04 1.64 1.33 2dfvA1 LEU 314 HG -0.31 0.11 -0.24 -0.04 1.64 1.15 2dfvA1 LEU 314 HD13 -0.49 -0.00 -0.07 -0.04 0.93 0.32 2dfvA1 LEU 314 HD23 -0.14 -0.00 -0.20 -0.04 0.89 0.50 2dfvA1 ASP 315 H -0.02 0.11 -0.02 -0.55 8.40 7.92 2dfvA1 ASP 315 HA 0.09 0.02 0.33 -0.75 4.63 4.32 2dfvA1 ASP 315 HB2 0.02 0.05 0.07 -0.04 2.71 2.81 2dfvA1 ASP 315 HB3 0.03 0.03 -0.03 -0.04 2.70 2.68 2dfvA1 PRO 316 HA -0.04 0.09 0.42 -0.51 4.44 4.40 2dfvA1 PRO 316 HB2 -0.07 0.05 -0.18 -0.04 2.28 2.04 2dfvA1 PRO 316 HB3 -0.07 -0.02 -0.04 -0.04 2.02 1.85 2dfvA1 PRO 316 HG2 -0.05 0.24 -0.18 -0.04 2.03 2.00 2dfvA1 PRO 316 HG3 -0.04 -0.01 -0.06 -0.04 2.03 1.88 2dfvA1 PRO 316 HD2 -0.05 0.25 -0.40 -0.04 3.68 3.45 2dfvA1 PRO 316 HD3 -0.02 0.00 -0.05 -0.04 3.65 3.54 2dfvA1 ILE 317 H -0.04 0.34 -0.49 -0.55 8.25 7.51 2dfvA1 ILE 317 HA -0.04 0.03 0.42 -0.75 4.18 3.83 2dfvA1 ILE 317 HB -0.04 0.16 0.04 -0.04 1.89 2.01 2dfvA1 ILE 317 HG12 -0.08 -0.07 -0.13 -0.04 1.49 1.17 2dfvA1 ILE 317 HG13 -0.07 0.09 -0.06 -0.04 1.21 1.13 2dfvA1 ILE 317 HG23 -0.04 -0.05 -0.14 -0.04 0.93 0.66 2dfvA1 ILE 317 HD13 -0.09 -0.00 -0.22 -0.04 0.88 0.52 2dfvA1 ILE 318 H 0.01 0.39 -0.14 -0.55 8.25 7.97 2dfvA1 ILE 318 HA 0.02 0.03 0.68 -0.75 4.18 4.16 2dfvA1 ILE 318 HB 0.04 0.08 0.14 -0.04 1.89 2.11 2dfvA1 ILE 318 HG12 0.06 -0.02 -0.08 -0.04 1.49 1.41 2dfvA1 ILE 318 HG13 0.06 -0.01 -0.06 -0.04 1.21 1.16 2dfvA1 ILE 318 HG23 -0.00 -0.03 -0.17 -0.04 0.93 0.69 2dfvA1 ILE 318 HD13 0.22 -0.01 -0.13 -0.04 0.88 0.92 2dfvA1 THR 319 H 0.07 0.24 0.33 -0.55 8.28 8.38 2dfvA1 THR 319 HA -0.05 0.23 0.63 -0.75 4.39 4.45 2dfvA1 THR 319 HB -0.02 0.04 0.11 -0.04 4.32 4.41 2dfvA1 THR 319 HG23 0.14 0.07 -0.02 -0.04 1.22 1.38 2dfvA1 HIS 320 H 0.06 0.30 0.07 -0.55 8.41 8.30 2dfvA1 HIS 320 HA -0.23 0.16 0.80 -0.75 4.63 4.60 2dfvA1 HIS 320 HB2 -0.15 -0.10 0.10 -0.04 3.26 3.07 2dfvA1 HIS 320 HB3 -0.54 0.00 -0.05 -0.04 3.20 2.57 2dfvA1 HIS 320 HD2 -0.11 -0.03 -0.07 -0.04 6.97 6.72 2dfvA1 HIS 320 HE1 -0.05 0.27 0.00 -0.04 7.75 7.92 2dfvA1 LYS 321 H -0.23 0.24 0.08 -0.55 8.42 7.96 2dfvA1 LYS 321 HA -0.10 0.25 1.02 -0.75 4.32 4.74 2dfvA1 LYS 321 HB2 -0.09 -0.01 0.02 -0.04 1.87 1.75 2dfvA1 LYS 321 HB3 -0.09 -0.01 0.10 -0.04 1.79 1.75 2dfvA1 LYS 321 HG2 -0.04 0.05 -0.05 -0.04 1.46 1.37 2dfvA1 LYS 321 HG3 -0.04 -0.00 0.05 -0.04 1.46 1.42 2dfvA1 LYS 321 HD2 -0.04 0.00 -0.06 -0.04 1.69 1.55 2dfvA1 LYS 321 HD3 -0.06 0.00 -0.04 -0.04 1.68 1.54 2dfvA1 LYS 321 HE2 -0.04 0.03 -0.07 -0.04 2.99 2.87 2dfvA1 LYS 321 HE3 -0.05 -0.05 -0.05 -0.04 2.99 2.79 2dfvA1 TYR 322 H 0.04 0.74 0.33 -0.55 8.29 8.85 2dfvA1 TYR 322 HA 0.02 0.09 0.72 -0.75 4.56 4.64 2dfvA1 TYR 322 HB2 0.07 0.04 0.05 -0.04 3.06 3.18 2dfvA1 TYR 322 HB3 0.17 0.04 -0.09 -0.04 2.98 3.06 2dfvA1 TYR 322 HD2 -0.16 0.03 -0.11 -0.04 7.15 6.87 2dfvA1 TYR 322 HE2 -0.10 -0.00 -0.09 -0.04 6.85 6.62 2dfvA1 LYS 323 H 0.17 0.12 0.14 -0.55 8.42 8.29 2dfvA1 LYS 323 HA 0.03 0.16 0.79 -0.75 4.32 4.55 2dfvA1 LYS 323 HB2 0.05 -0.05 0.20 -0.04 1.87 2.03 2dfvA1 LYS 323 HB3 0.01 0.01 0.06 -0.04 1.79 1.83 2dfvA1 LYS 323 HG2 0.01 0.08 -0.05 -0.04 1.46 1.45 2dfvA1 LYS 323 HG3 0.02 0.01 -0.02 -0.04 1.46 1.42 2dfvA1 LYS 323 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 2dfvA1 LYS 323 HD3 0.01 -0.02 0.02 -0.04 1.68 1.64 2dfvA1 LYS 323 HE2 -0.01 0.04 -0.03 -0.04 2.99 2.95 2dfvA1 LYS 323 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2dfvA1 GLY 324 H -0.07 0.26 0.18 -0.55 8.43 8.26 2dfvA1 GLY 324 HA2 -0.44 0.15 0.30 -0.51 4.01 3.50 2dfvA1 GLY 324 HA3 -0.14 0.01 0.48 -0.51 4.01 3.85 2dfvA1 PHE 325 H -0.10 0.18 0.10 -0.55 8.34 7.96 2dfvA1 PHE 325 HA -0.47 0.22 0.51 -0.75 4.62 4.13 2dfvA1 PHE 325 HB2 -0.19 0.05 -0.06 -0.04 3.15 2.91 2dfvA1 PHE 325 HB3 -0.38 -0.01 0.03 -0.04 3.06 2.65 2dfvA1 PHE 325 HD2 -1.10 0.00 -0.19 -0.04 7.28 5.95 2dfvA1 PHE 325 HE2 -0.23 0.04 -0.26 -0.04 7.38 6.89 2dfvA1 PHE 325 HZ 0.04 0.17 -0.10 -0.04 7.32 7.39 2dfvA1 ASP 326 H 0.08 0.21 -0.13 -0.55 8.40 8.01 2dfvA1 ASP 326 HA 0.16 0.10 0.26 -0.75 4.63 4.40 2dfvA1 ASP 326 HB2 0.08 0.05 0.08 -0.04 2.71 2.87 2dfvA1 ASP 326 HB3 0.08 0.02 0.04 -0.04 2.70 2.79 2dfvA1 LYS 327 H 0.08 0.17 -0.38 -0.55 8.42 7.74 2dfvA1 LYS 327 HA -0.04 0.17 0.68 -0.75 4.32 4.38 2dfvA1 LYS 327 HB2 -0.20 0.07 -0.00 -0.04 1.87 1.70 2dfvA1 LYS 327 HB3 -0.16 -0.06 0.15 -0.04 1.79 1.68 2dfvA1 LYS 327 HG2 0.05 0.03 -0.05 -0.04 1.46 1.44 2dfvA1 LYS 327 HG3 0.08 -0.03 -0.11 -0.04 1.46 1.36 2dfvA1 LYS 327 HD2 0.31 0.02 -0.01 -0.04 1.69 1.97 2dfvA1 LYS 327 HD3 0.24 -0.00 -0.01 -0.04 1.68 1.87 2dfvA1 LYS 327 HE2 0.08 0.00 -0.02 -0.04 2.99 3.01 2dfvA1 LYS 327 HE3 0.09 0.00 -0.02 -0.04 2.99 3.02 2dfvA1 TYR 328 H 0.30 0.52 -0.38 -0.55 8.29 8.17 2dfvA1 TYR 328 HA 0.10 0.02 0.25 -0.75 4.56 4.17 2dfvA1 TYR 328 HB2 0.16 -0.00 0.02 -0.04 3.06 3.20 2dfvA1 TYR 328 HB3 -0.08 0.17 0.09 -0.04 2.98 3.11 2dfvA1 TYR 328 HD2 0.14 0.11 -0.11 -0.04 7.15 7.26 2dfvA1 TYR 328 HE2 0.10 0.02 -0.06 -0.04 6.85 6.87 2dfvA1 GLU 329 H -0.72 0.16 -0.25 -0.55 8.60 7.25 2dfvA1 GLU 329 HA -0.16 0.11 0.41 -0.75 4.29 3.89 2dfvA1 GLU 329 HB2 -0.28 -0.03 0.07 -0.04 2.09 1.81 2dfvA1 GLU 329 HB3 -0.10 0.03 -0.03 -0.04 1.99 1.85 2dfvA1 GLU 329 HG2 -0.15 0.04 0.05 -0.04 2.34 2.24 2dfvA1 GLU 329 HG3 -1.35 -0.03 0.02 -0.04 2.34 0.95 2dfvA1 GLU 330 H -0.14 0.10 -0.17 -0.55 8.60 7.84 2dfvA1 GLU 330 HA -0.03 0.06 0.46 -0.75 4.29 4.03 2dfvA1 GLU 330 HB2 -0.02 -0.02 0.08 -0.04 2.09 2.09 2dfvA1 GLU 330 HB3 -0.08 0.13 0.14 -0.04 1.99 2.14 2dfvA1 GLU 330 HG2 0.05 0.01 -0.31 -0.04 2.34 2.05 2dfvA1 GLU 330 HG3 0.04 -0.01 -0.01 -0.04 2.34 2.31 2dfvA1 ALA 331 H -0.26 0.55 -0.09 -0.55 8.40 8.05 2dfvA1 ALA 331 HA -0.16 -0.00 0.39 -0.75 4.34 3.81 2dfvA1 ALA 331 HB3 -0.47 0.01 -0.02 -0.04 1.41 0.89 2dfvA1 PHE 332 H -0.08 0.61 -0.14 -0.55 8.34 8.18 2dfvA1 PHE 332 HA -0.22 -0.01 0.34 -0.75 4.62 3.98 2dfvA1 PHE 332 HB2 -0.76 0.07 0.14 -0.04 3.15 2.55 2dfvA1 PHE 332 HB3 -0.79 -0.01 -0.00 -0.04 3.06 2.21 2dfvA1 PHE 332 HD2 -0.24 0.11 -0.00 -0.04 7.28 7.11 2dfvA1 PHE 332 HE2 0.07 -0.08 -0.25 -0.04 7.38 7.08 2dfvA1 PHE 332 HZ 0.31 0.01 -0.06 -0.04 7.32 7.54 2dfvA1 GLU 333 H 0.01 0.46 -0.16 -0.55 8.60 8.36 2dfvA1 GLU 333 HA 0.10 0.06 0.55 -0.75 4.29 4.24 2dfvA1 GLU 333 HB2 0.03 0.02 0.13 -0.04 2.09 2.24 2dfvA1 GLU 333 HB3 0.06 -0.08 0.03 -0.04 1.99 1.96 2dfvA1 GLU 333 HG2 0.14 0.16 0.08 -0.04 2.34 2.68 2dfvA1 GLU 333 HG3 0.11 -0.08 -0.00 -0.04 2.34 2.33 2dfvA1 LEU 334 H -0.06 0.62 -0.19 -0.55 8.37 8.19 2dfvA1 LEU 334 HA -0.05 0.00 0.37 -0.75 4.35 3.92 2dfvA1 LEU 334 HB2 -0.19 0.17 0.09 -0.04 1.64 1.67 2dfvA1 LEU 334 HB3 -0.20 -0.09 -0.00 -0.04 1.64 1.31 2dfvA1 LEU 334 HG -0.02 0.06 -0.02 -0.04 1.64 1.63 2dfvA1 LEU 334 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.83 2dfvA1 LEU 334 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.80 2dfvA1 ARG 336 HA 0.08 -0.11 0.34 -0.75 4.34 3.89 2dfvA1 ARG 336 HB2 0.13 0.15 0.17 -0.04 1.90 2.31 2dfvA1 ARG 336 HB3 0.10 0.08 0.06 -0.04 1.80 2.00 2dfvA1 ARG 336 HG2 0.13 -0.04 -0.01 -0.04 1.67 1.71 2dfvA1 ARG 336 HG3 0.16 -0.06 0.08 -0.04 1.67 1.81 2dfvA1 ARG 336 HD2 0.32 -0.00 0.01 -0.04 3.22 3.51 2dfvA1 ARG 336 HD3 0.25 0.02 0.00 -0.04 3.22 3.46 2dfvA1 ALA 337 H 0.01 0.43 -1.38 -0.55 8.40 6.92 2dfvA1 ALA 337 HA 0.03 0.04 0.51 -0.75 4.34 4.17 2dfvA1 ALA 337 HB3 -0.01 0.00 0.12 -0.04 1.41 1.49 2dfvA1 GLY 338 H 0.00 0.26 0.13 -0.55 8.43 8.27 2dfvA1 GLY 338 HA2 0.03 -0.01 0.30 -0.51 4.01 3.82 2dfvA1 GLY 338 HA3 0.03 0.04 0.54 -0.51 4.01 4.12 2dfvA1 LYS 339 H -0.06 0.47 -0.04 -0.55 8.42 8.23 2dfvA1 LYS 339 HA -0.41 0.04 0.29 -0.75 4.32 3.47 2dfvA1 LYS 339 HB2 -0.12 0.10 0.08 -0.04 1.87 1.89 2dfvA1 LYS 339 HB3 -0.24 -0.03 0.14 -0.04 1.79 1.62 2dfvA1 LYS 339 HG2 -0.19 -0.05 -0.04 -0.04 1.46 1.15 2dfvA1 LYS 339 HG3 -0.09 0.06 -0.17 -0.04 1.46 1.22 2dfvA1 LYS 339 HD2 -0.05 0.03 0.01 -0.04 1.69 1.64 2dfvA1 LYS 339 HD3 -0.08 -0.03 0.01 -0.04 1.68 1.54 2dfvA1 LYS 339 HE2 -0.06 -0.04 0.00 -0.04 2.99 2.85 2dfvA1 LYS 339 HE3 -0.04 0.03 0.00 -0.04 2.99 2.95 2dfvA1 THR 340 H 0.04 0.12 -0.58 -0.55 8.28 7.31 2dfvA1 THR 340 HA 0.24 0.19 0.83 -0.75 4.39 4.90 2dfvA1 THR 340 HB -0.00 -0.03 -0.26 -0.04 4.32 3.99 2dfvA1 THR 340 HG23 -0.32 0.01 -0.22 -0.04 1.22 0.66 2dfvA1 GLY 341 H 0.23 0.11 0.09 -0.55 8.43 8.31 2dfvA1 GLY 341 HA2 0.06 0.07 0.68 -0.51 4.01 4.31 2dfvA1 GLY 341 HA3 0.05 0.27 0.53 -0.51 4.01 4.35 2dfvA1 LYS 342 H 0.03 0.77 0.43 -0.55 8.42 9.10 2dfvA1 LYS 342 HA -0.02 0.16 0.83 -0.75 4.32 4.55 2dfvA1 LYS 342 HB2 0.01 0.01 -0.04 -0.04 1.87 1.81 2dfvA1 LYS 342 HB3 -0.00 0.05 -0.09 -0.04 1.79 1.70 2dfvA1 LYS 342 HG2 -0.01 -0.03 -0.21 -0.04 1.46 1.16 2dfvA1 LYS 342 HG3 -0.00 0.01 -0.09 -0.04 1.46 1.33 2dfvA1 LYS 342 HD2 -0.02 0.10 0.16 -0.04 1.69 1.89 2dfvA1 LYS 342 HD3 -0.01 -0.11 -0.04 -0.04 1.68 1.48 2dfvA1 LYS 342 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.86 2dfvA1 LYS 342 HE3 0.00 0.04 -0.02 -0.04 2.99 2.97 2dfvA1 VAL 343 H -0.08 0.18 0.16 -0.55 8.24 7.96 2dfvA1 VAL 343 HA -0.04 0.27 0.91 -0.75 4.13 4.52 2dfvA1 VAL 343 HB -0.26 -0.07 0.13 -0.04 2.12 1.88 2dfvA1 VAL 343 HG13 -0.28 -0.00 -0.20 -0.04 0.97 0.45 2dfvA1 VAL 343 HG23 -0.23 0.01 -0.10 -0.04 0.95 0.59 2dfvA1 VAL 344 H -0.09 0.73 0.41 -0.55 8.24 8.74 2dfvA1 VAL 344 HA -0.06 0.17 0.96 -0.75 4.13 4.44 2dfvA1 VAL 344 HB -0.02 -0.02 0.18 -0.04 2.12 2.21 2dfvA1 VAL 344 HG13 0.04 -0.02 -0.09 -0.04 0.97 0.86 2dfvA1 VAL 344 HG23 0.03 -0.00 -0.19 -0.04 0.95 0.74 2dfvA1 PHE 345 H 0.03 0.77 0.29 -0.55 8.34 8.88 2dfvA1 PHE 345 HA 0.05 0.20 0.77 -0.75 4.62 4.88 2dfvA1 PHE 345 HB2 0.07 0.02 0.06 -0.04 3.15 3.26 2dfvA1 PHE 345 HB3 -0.27 0.01 -0.08 -0.04 3.06 2.68 2dfvA1 PHE 345 HD2 -0.04 0.14 -0.13 -0.04 7.28 7.21 2dfvA1 PHE 345 HE2 -0.52 -0.06 -0.17 -0.04 7.38 6.58 2dfvA1 PHE 345 HZ -0.25 -0.04 -0.08 -0.04 7.32 6.91 2dfvA1 LEU 347 HA -0.14 -0.31 0.31 -0.75 4.35 3.46 2dfvA1 LEU 347 HB2 -0.07 0.14 -0.06 -0.04 1.64 1.61 2dfvA1 LEU 347 HB3 -0.11 0.10 -0.07 -0.04 1.64 1.52 2dfvA1 LEU 347 HG -0.37 -0.16 -0.06 -0.04 1.64 1.01 2dfvA1 LEU 347 HD13 -0.49 -0.05 -0.48 -0.04 0.93 -0.13 2dfvA1 LEU 347 HD23 -0.04 -0.00 -0.16 -0.04 0.89 0.64 2dfvA1 LYS 348 H -0.07 -0.01 0.05 -0.55 8.42 7.83 2dfvA1 LYS 348 HA -0.03 0.15 0.32 -0.75 4.32 4.00 2dfvA1 LYS 348 HB2 -0.03 -0.04 0.12 -0.04 1.87 1.87 2dfvA1 LYS 348 HB3 -0.02 0.02 0.09 -0.04 1.79 1.83 2dfvA1 LYS 348 HG2 -0.02 0.03 0.03 -0.04 1.46 1.46 2dfvA1 LYS 348 HG3 -0.03 -0.01 -0.01 -0.04 1.46 1.37 2dfvA1 LYS 348 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.61 2dfvA1 LYS 348 HD3 -0.01 0.00 0.03 -0.04 1.68 1.66 2dfvA1 LYS 348 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 2dfvA1 LYS 348 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94