============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TYR 2 0.840 35.997 72.985 55.121 -99.200 -91.000 TYR 3 0.840 38.165 77.473 55.961 -99.200 -91.000 PHE 4 1.000 33.837 82.021 50.208 -99.200 -91.000 PHE 6 1.000 32.764 75.790 59.858 -99.200 -91.000 PHE 10 1.000 28.385 74.260 61.507 -99.200 -91.000 TYR 24 0.840 28.005 95.813 66.988 -99.200 -91.000 TYR 27 0.840 28.767 102.351 69.311 -99.200 -91.000 PHE 28 1.000 32.543 101.604 63.581 -99.200 -91.000 PHE 44 1.000 31.656 97.715 59.988 -99.200 -91.000 PHE 67 1.000 31.873 86.396 48.923 -99.200 -91.000 PHE 72 1.000 31.669 95.263 49.707 -99.200 -91.000 TYR 82 0.840 45.953 97.603 56.738 -99.200 -91.000 TYR 90 0.840 45.566 106.318 57.461 -99.200 -91.000 HIS 98 0.900 31.385 86.382 65.537 -99.200 -91.000 PHE 99 1.000 41.581 89.198 63.411 -99.200 -91.000 HIS 102 0.900 38.089 82.556 63.355 -99.200 -91.000 PHE 109 1.000 49.604 94.869 75.818 -99.200 -91.000 TYR 116 0.840 45.195 104.614 72.925 -99.200 -91.000 TYR 121 0.840 44.008 111.596 71.262 -99.200 -91.000 TYR 124 0.840 32.378 105.819 69.856 -99.200 -91.000 TYR 136 0.840 22.905 76.775 72.743 -99.200 -91.000 PHE 141 1.000 35.988 79.540 70.731 -99.200 -91.000 TYR 142 0.840 35.767 74.077 72.675 -99.200 -91.000 HIS 147 0.900 35.862 79.788 66.749 -99.200 -91.000 HIS 152 0.900 35.756 86.167 80.780 -99.200 -91.000 PHE 158 1.000 43.954 94.159 83.264 -99.200 -91.000 TYR 162 0.840 48.648 98.135 80.783 -99.200 -91.000 PHE 165 1.000 41.151 101.782 72.587 -99.200 -91.000 PHE 172 1.000 27.522 89.427 78.001 -99.200 -91.000 PHE 173 1.000 24.281 93.255 71.440 -99.200 -91.000 PHE 210 1.000 20.168 75.987 78.362 -99.200 -91.000 TYR 215 0.840 32.607 88.930 74.075 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dliA1 ASP 253 HA 0.14 0.00 0.22 -0.75 4.63 4.23 3dliA1 ASP 253 HB2 0.22 0.10 0.05 -0.04 2.71 3.04 3dliA1 ASP 253 HB3 0.60 -0.12 -0.02 -0.04 2.70 3.12 3dliA1 TYR 254 H 0.18 0.14 0.09 -0.55 8.29 8.16 3dliA1 TYR 254 HA -0.05 0.12 0.29 -0.75 4.56 4.17 3dliA1 TYR 254 HB2 -0.14 0.05 0.16 -0.04 3.06 3.10 3dliA1 TYR 254 HB3 -0.38 -0.12 0.16 -0.04 2.98 2.60 3dliA1 TYR 254 HD2 -0.96 -0.03 -0.03 -0.04 7.15 6.09 3dliA1 TYR 254 HE2 -0.35 0.03 -0.01 -0.04 6.85 6.48 3dliA1 TYR 255 H -0.03 0.10 0.01 -0.55 8.29 7.81 3dliA1 TYR 255 HA -0.09 0.12 0.52 -0.75 4.56 4.35 3dliA1 TYR 255 HB2 -0.29 -0.04 0.07 -0.04 3.06 2.76 3dliA1 TYR 255 HB3 -0.24 0.03 0.03 -0.04 2.98 2.77 3dliA1 TYR 255 HD2 -0.08 -0.01 0.05 -0.04 7.15 7.07 3dliA1 TYR 255 HE2 -0.10 0.03 0.01 -0.04 6.85 6.76 3dliA1 PHE 256 H -0.06 0.15 -0.23 -0.55 8.34 7.65 3dliA1 PHE 256 HA -0.05 0.02 0.45 -0.75 4.62 4.28 3dliA1 PHE 256 HB2 -0.02 0.21 0.11 -0.04 3.15 3.40 3dliA1 PHE 256 HB3 -0.07 0.02 0.00 -0.04 3.06 2.98 3dliA1 PHE 256 HD2 -0.21 0.03 -0.02 -0.04 7.28 7.04 3dliA1 PHE 256 HE2 -0.52 -0.00 -0.07 -0.04 7.38 6.75 3dliA1 PHE 256 HZ -0.03 0.18 -0.23 -0.04 7.32 7.19 3dliA1 LEU 257 H 0.11 0.63 -0.04 -0.55 8.37 8.52 3dliA1 LEU 257 HA 0.00 0.00 0.37 -0.75 4.35 3.98 3dliA1 LEU 257 HB2 -0.03 0.16 0.07 -0.04 1.64 1.80 3dliA1 LEU 257 HB3 -0.07 -0.02 -0.08 -0.04 1.64 1.43 3dliA1 LEU 257 HG -0.01 -0.03 -0.00 -0.04 1.64 1.55 3dliA1 LEU 257 HD13 0.03 -0.00 -0.01 -0.04 0.93 0.91 3dliA1 LEU 257 HD23 0.04 0.02 -0.11 -0.04 0.89 0.80 3dliA1 PHE 258 H -0.03 0.38 -0.27 -0.55 8.34 7.86 3dliA1 PHE 258 HA -0.11 0.07 0.44 -0.75 4.62 4.26 3dliA1 PHE 258 HB2 -0.55 0.07 0.10 -0.04 3.15 2.73 3dliA1 PHE 258 HB3 -0.12 -0.00 0.23 -0.04 3.06 3.12 3dliA1 PHE 258 HD2 -0.01 -0.02 -0.05 -0.04 7.28 7.16 3dliA1 PHE 258 HE2 -0.06 0.04 -0.03 -0.04 7.38 7.29 3dliA1 PHE 258 HZ -0.31 0.13 -0.29 -0.04 7.32 6.80 3dliA1 GLU 259 H 0.15 0.65 0.09 -0.55 8.60 8.94 3dliA1 GLU 259 HA 0.03 0.02 0.39 -0.75 4.29 3.97 3dliA1 GLU 259 HB2 0.08 0.09 0.20 -0.04 2.09 2.42 3dliA1 GLU 259 HB3 0.03 0.04 0.09 -0.04 1.99 2.11 3dliA1 GLU 259 HG2 0.05 -0.01 0.02 -0.04 2.34 2.36 3dliA1 GLU 259 HG3 0.11 0.01 0.05 -0.04 2.34 2.47 3dliA1 GLU 260 H -0.01 0.63 -0.19 -0.55 8.60 8.48 3dliA1 GLU 260 HA -0.02 0.09 0.28 -0.75 4.29 3.89 3dliA1 GLU 260 HB2 -0.01 0.34 0.17 -0.04 2.09 2.55 3dliA1 GLU 260 HB3 -0.06 0.03 -0.05 -0.04 1.99 1.86 3dliA1 GLU 260 HG2 0.03 -0.06 0.03 -0.04 2.34 2.31 3dliA1 GLU 260 HG3 0.02 -0.02 -0.03 -0.04 2.34 2.27 3dliA1 LYS 261 H -0.25 0.39 -0.38 -0.55 8.42 7.62 3dliA1 LYS 261 HA -0.28 0.04 0.59 -0.75 4.32 3.92 3dliA1 LYS 261 HB2 -0.37 -0.02 0.11 -0.04 1.87 1.55 3dliA1 LYS 261 HB3 -0.78 0.11 0.20 -0.04 1.79 1.29 3dliA1 LYS 261 HG2 -1.54 0.02 -0.19 -0.04 1.46 -0.29 3dliA1 LYS 261 HG3 -0.50 -0.05 0.06 -0.04 1.46 0.93 3dliA1 LYS 261 HD2 -0.31 -0.04 0.01 -0.04 1.69 1.31 3dliA1 LYS 261 HD3 -0.54 0.01 0.00 -0.04 1.68 1.11 3dliA1 LYS 261 HE2 -0.16 -0.03 -0.01 -0.04 2.99 2.75 3dliA1 LYS 261 HE3 -0.42 0.02 -0.03 -0.04 2.99 2.52 3dliA1 PHE 262 H -0.35 0.50 0.09 -0.55 8.34 8.02 3dliA1 PHE 262 HA -0.14 0.21 0.90 -0.75 4.62 4.84 3dliA1 PHE 262 HB2 -0.58 -0.02 0.01 -0.04 3.15 2.52 3dliA1 PHE 262 HB3 -0.22 -0.01 0.09 -0.04 3.06 2.88 3dliA1 PHE 262 HD2 -0.98 0.02 -0.00 -0.04 7.28 6.28 3dliA1 PHE 262 HE2 -0.15 -0.03 -0.01 -0.04 7.38 7.15 3dliA1 PHE 262 HZ -0.05 -0.02 -0.02 -0.04 7.32 7.18 3dliA1 ARG 263 H -0.04 0.71 0.09 -0.55 8.46 8.67 3dliA1 ARG 263 HA 0.09 0.11 0.82 -0.75 4.34 4.60 3dliA1 ARG 263 HB2 0.04 -0.01 0.22 -0.04 1.90 2.11 3dliA1 ARG 263 HB3 0.03 0.02 -0.06 -0.04 1.80 1.75 3dliA1 ARG 263 HG2 0.16 0.04 0.00 -0.04 1.67 1.83 3dliA1 ARG 263 HG3 0.12 -0.09 0.00 -0.04 1.67 1.66 3dliA1 ARG 263 HD2 0.01 -0.02 -0.09 -0.04 3.22 3.08 3dliA1 ARG 263 HD3 0.07 0.03 0.03 -0.04 3.22 3.31 3dliA1 GLY 264 H -0.03 0.35 0.06 -0.55 8.43 8.26 3dliA1 GLY 264 HA2 -0.02 0.11 0.30 -0.51 4.01 3.89 3dliA1 GLY 264 HA3 0.01 0.11 0.81 -0.51 4.01 4.43 3dliA1 SER 265 H 0.00 0.08 0.16 -0.55 8.46 8.16 3dliA1 SER 265 HA 0.02 0.19 0.55 -0.75 4.49 4.50 3dliA1 SER 265 HB2 0.02 -0.07 0.19 -0.04 3.95 4.05 3dliA1 SER 265 HB3 0.01 0.15 0.16 -0.04 3.93 4.21 3dliA1 ARG 266 H 0.06 0.21 0.17 -0.55 8.46 8.34 3dliA1 ARG 266 HA 0.05 0.10 0.42 -0.75 4.34 4.16 3dliA1 ARG 266 HB2 0.09 0.00 0.11 -0.04 1.90 2.06 3dliA1 ARG 266 HB3 0.10 0.06 -0.02 -0.04 1.80 1.90 3dliA1 ARG 266 HG2 0.13 -0.03 0.00 -0.04 1.67 1.73 3dliA1 ARG 266 HG3 0.12 -0.01 0.07 -0.04 1.67 1.80 3dliA1 ARG 266 HD2 0.37 0.01 0.02 -0.04 3.22 3.58 3dliA1 ARG 266 HD3 0.21 0.00 0.02 -0.04 3.22 3.42 3dliA1 GLU 267 H 0.04 0.08 -0.11 -0.55 8.60 8.06 3dliA1 GLU 267 HA 0.02 0.13 0.35 -0.75 4.29 4.05 3dliA1 GLU 267 HB2 0.02 -0.04 0.03 -0.04 2.09 2.05 3dliA1 GLU 267 HB3 0.01 0.09 0.01 -0.04 1.99 2.06 3dliA1 GLU 267 HG2 0.02 0.09 0.02 -0.04 2.34 2.42 3dliA1 GLU 267 HG3 0.03 0.04 0.02 -0.04 2.34 2.39 3dliA1 LEU 268 H 0.02 -0.02 -0.34 -0.55 8.37 7.48 3dliA1 LEU 268 HA 0.01 0.07 0.34 -0.75 4.35 4.02 3dliA1 LEU 268 HB2 0.01 -0.08 0.11 -0.04 1.64 1.65 3dliA1 LEU 268 HB3 0.01 0.19 0.10 -0.04 1.64 1.90 3dliA1 LEU 268 HG 0.02 0.07 -0.18 -0.04 1.64 1.51 3dliA1 LEU 268 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 3dliA1 LEU 268 HD23 0.02 0.01 0.09 -0.04 0.89 0.97 3dliA1 VAL 269 H 0.02 0.62 -0.17 -0.55 8.24 8.15 3dliA1 VAL 269 HA -0.00 0.05 0.27 -0.75 4.13 3.69 3dliA1 VAL 269 HB 0.02 -0.01 0.04 -0.04 2.12 2.13 3dliA1 VAL 269 HG13 -0.02 -0.02 -0.19 -0.04 0.97 0.69 3dliA1 VAL 269 HG23 0.00 0.07 -0.17 -0.04 0.95 0.82 3dliA1 LYS 270 H 0.02 0.78 -0.19 -0.55 8.42 8.48 3dliA1 LYS 270 HA 0.03 -0.05 0.33 -0.75 4.32 3.88 3dliA1 LYS 270 HB2 0.03 -0.02 0.09 -0.04 1.87 1.93 3dliA1 LYS 270 HB3 0.02 0.07 0.08 -0.04 1.79 1.92 3dliA1 LYS 270 HG2 0.01 0.00 -0.15 -0.04 1.46 1.28 3dliA1 LYS 270 HG3 0.01 -0.00 0.03 -0.04 1.46 1.45 3dliA1 LYS 270 HD2 -0.01 -0.01 -0.08 -0.04 1.69 1.55 3dliA1 LYS 270 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 3dliA1 LYS 270 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.90 3dliA1 LYS 270 HE3 0.01 0.01 -0.08 -0.04 2.99 2.89 3dliA1 ALA 271 H 0.01 0.59 -0.28 -0.55 8.40 8.16 3dliA1 ALA 271 HA -0.01 -0.01 0.38 -0.75 4.34 3.95 3dliA1 ALA 271 HB3 -0.00 0.04 0.12 -0.04 1.41 1.52 3dliA1 ARG 272 H -0.01 0.45 -0.17 -0.55 8.46 8.17 3dliA1 ARG 272 HA -0.08 -0.00 0.39 -0.75 4.34 3.89 3dliA1 ARG 272 HB2 -0.02 0.17 0.11 -0.04 1.90 2.12 3dliA1 ARG 272 HB3 -0.04 -0.08 -0.02 -0.04 1.80 1.62 3dliA1 ARG 272 HG2 -0.00 -0.08 0.00 -0.04 1.67 1.55 3dliA1 ARG 272 HG3 -0.00 0.08 0.02 -0.04 1.67 1.73 3dliA1 ARG 272 HD2 0.01 0.01 -0.13 -0.04 3.22 3.06 3dliA1 ARG 272 HD3 0.02 -0.03 -0.05 -0.04 3.22 3.11 3dliA1 LEU 273 H 0.01 0.41 -0.30 -0.55 8.37 7.95 3dliA1 LEU 273 HA 0.14 0.03 0.41 -0.75 4.35 4.18 3dliA1 LEU 273 HB2 0.09 0.11 0.05 -0.04 1.64 1.86 3dliA1 LEU 273 HB3 0.25 -0.04 -0.07 -0.04 1.64 1.74 3dliA1 LEU 273 HG 0.14 -0.04 -0.05 -0.04 1.64 1.65 3dliA1 LEU 273 HD13 0.04 0.06 -0.15 -0.04 0.93 0.83 3dliA1 LEU 273 HD23 0.12 -0.03 -0.17 -0.04 0.89 0.77 3dliA1 ARG 274 H -0.02 0.46 -0.38 -0.55 8.46 7.96 3dliA1 ARG 274 HA 0.02 -0.01 0.33 -0.75 4.34 3.93 3dliA1 ARG 274 HB2 -0.06 0.14 0.12 -0.04 1.90 2.07 3dliA1 ARG 274 HB3 -0.03 -0.05 -0.03 -0.04 1.80 1.64 3dliA1 ARG 274 HG2 -0.01 0.08 0.08 -0.04 1.67 1.78 3dliA1 ARG 274 HG3 -0.02 0.02 0.12 -0.04 1.67 1.75 3dliA1 ARG 274 HD2 -0.01 -0.02 -0.00 -0.04 3.22 3.14 3dliA1 ARG 274 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.16 3dliA1 ARG 275 H -0.23 0.26 -0.28 -0.55 8.46 7.65 3dliA1 ARG 275 HA -0.13 0.03 0.31 -0.75 4.34 3.80 3dliA1 ARG 275 HB2 -0.35 -0.02 0.03 -0.04 1.90 1.52 3dliA1 ARG 275 HB3 -0.35 -0.01 0.08 -0.04 1.80 1.47 3dliA1 ARG 275 HG2 -0.93 0.23 0.01 -0.04 1.67 0.94 3dliA1 ARG 275 HG3 -1.87 -0.02 -0.23 -0.04 1.67 -0.49 3dliA1 ARG 275 HD2 -1.58 -0.05 -0.11 -0.04 3.22 1.44 3dliA1 ARG 275 HD3 -1.22 -0.04 -0.07 -0.04 3.22 1.85 3dliA1 TYR 276 H -0.06 0.46 -0.43 -0.55 8.29 7.71 3dliA1 TYR 276 HA 0.31 0.14 0.63 -0.75 4.56 4.88 3dliA1 TYR 276 HB2 0.25 0.09 -0.05 -0.04 3.06 3.30 3dliA1 TYR 276 HB3 0.31 -0.05 0.02 -0.04 2.98 3.23 3dliA1 TYR 276 HD2 0.02 0.05 -0.07 -0.04 7.15 7.10 3dliA1 TYR 276 HE2 -0.07 -0.01 -0.14 -0.04 6.85 6.58 3dliA1 ILE 277 H 0.18 0.51 -0.14 -0.55 8.25 8.26 3dliA1 ILE 277 HA 0.37 -0.00 0.31 -0.75 4.18 4.10 3dliA1 ILE 277 HB 0.05 0.11 0.06 -0.04 1.89 2.08 3dliA1 ILE 277 HG12 0.12 0.16 0.11 -0.04 1.49 1.84 3dliA1 ILE 277 HG13 0.03 -0.03 0.00 -0.04 1.21 1.18 3dliA1 ILE 277 HG23 0.05 -0.02 -0.15 -0.04 0.93 0.77 3dliA1 ILE 277 HD13 0.05 -0.03 -0.15 -0.04 0.88 0.72 3dliA1 PRO 278 HA -0.09 0.04 0.40 -0.51 4.44 4.27 3dliA1 PRO 278 HB2 -0.51 0.05 -0.03 -0.04 2.28 1.75 3dliA1 PRO 278 HB3 -0.24 0.00 0.06 -0.04 2.02 1.81 3dliA1 PRO 278 HG2 -0.12 0.06 0.03 -0.04 2.03 1.97 3dliA1 PRO 278 HG3 -0.08 -0.01 0.02 -0.04 2.03 1.93 3dliA1 PRO 278 HD2 0.01 0.31 -0.23 -0.04 3.68 3.72 3dliA1 PRO 278 HD3 0.01 0.12 0.01 -0.04 3.65 3.75 3dliA1 TYR 279 H -0.05 0.38 -0.56 -0.55 8.29 7.50 3dliA1 TYR 279 HA -0.49 0.11 0.49 -0.75 4.56 3.91 3dliA1 TYR 279 HB2 -0.74 0.11 -0.02 -0.04 3.06 2.38 3dliA1 TYR 279 HB3 -0.89 -0.04 0.09 -0.04 2.98 2.09 3dliA1 TYR 279 HD2 -0.95 0.08 0.00 -0.04 7.15 6.25 3dliA1 TYR 279 HE2 -0.11 0.01 -0.06 -0.04 6.85 6.65 3dliA1 PHE 280 H 0.14 0.61 -0.29 -0.55 8.34 8.25 3dliA1 PHE 280 HA 0.14 0.22 0.85 -0.75 4.62 5.07 3dliA1 PHE 280 HB2 0.12 0.02 -0.07 -0.04 3.15 3.18 3dliA1 PHE 280 HB3 0.11 -0.10 0.03 -0.04 3.06 3.07 3dliA1 PHE 280 HD2 0.24 0.05 -0.11 -0.04 7.28 7.42 3dliA1 PHE 280 HE2 0.09 -0.13 -0.09 -0.04 7.38 7.21 3dliA1 PHE 280 HZ -0.07 0.02 -0.23 -0.04 7.32 7.00 3dliA1 LYS 281 H 0.08 0.20 -0.05 -0.55 8.42 8.09 3dliA1 LYS 281 HA 0.07 -0.02 0.34 -0.75 4.32 3.95 3dliA1 LYS 281 HB2 0.02 0.01 -0.02 -0.04 1.87 1.83 3dliA1 LYS 281 HB3 0.02 -0.03 0.06 -0.04 1.79 1.79 3dliA1 LYS 281 HG2 -0.01 0.24 0.13 -0.04 1.46 1.78 3dliA1 LYS 281 HG3 0.02 -0.01 0.03 -0.04 1.46 1.45 3dliA1 LYS 281 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.60 3dliA1 LYS 281 HD3 -0.03 -0.07 0.03 -0.04 1.68 1.58 3dliA1 LYS 281 HE2 -0.10 0.31 0.16 -0.04 2.99 3.31 3dliA1 LYS 281 HE3 -0.03 -0.03 0.04 -0.04 2.99 2.93 3dliA1 GLY 282 H 0.04 0.18 0.16 -0.55 8.43 8.26 3dliA1 GLY 282 HA2 0.02 0.15 0.41 -0.51 4.01 4.08 3dliA1 GLY 282 HA3 0.03 -0.03 0.39 -0.51 4.01 3.89 3dliA1 CYS 283 H 0.08 0.30 -0.06 -0.55 8.50 8.27 3dliA1 CYS 283 HA 0.07 0.11 0.61 -0.75 4.58 4.61 3dliA1 CYS 283 HB2 0.16 0.04 0.07 -0.04 2.97 3.20 3dliA1 CYS 283 HB3 0.13 -0.22 -0.05 -0.04 2.97 2.79 3dliA1 ARG 284 H 0.02 0.09 0.19 -0.55 8.46 8.21 3dliA1 ARG 284 HA 0.00 0.18 1.06 -0.75 4.34 4.83 3dliA1 ARG 284 HB2 -0.00 0.04 0.06 -0.04 1.90 1.96 3dliA1 ARG 284 HB3 -0.03 0.02 -0.02 -0.04 1.80 1.73 3dliA1 ARG 284 HG2 0.00 0.04 -0.02 -0.04 1.67 1.65 3dliA1 ARG 284 HG3 -0.01 -0.01 0.01 -0.04 1.67 1.61 3dliA1 ARG 284 HD2 -0.01 -0.01 0.20 -0.04 3.22 3.36 3dliA1 ARG 284 HD3 -0.00 0.01 0.11 -0.04 3.22 3.30 3dliA1 ARG 285 H -0.01 0.01 0.05 -0.55 8.46 7.96 3dliA1 ARG 285 HA -0.04 0.23 0.80 -0.75 4.34 4.58 3dliA1 ARG 285 HB2 -0.17 0.04 0.14 -0.04 1.90 1.87 3dliA1 ARG 285 HB3 -0.24 -0.03 0.10 -0.04 1.80 1.58 3dliA1 ARG 285 HG2 -0.19 0.08 -0.12 -0.04 1.67 1.40 3dliA1 ARG 285 HG3 -0.18 -0.05 -0.31 -0.04 1.67 1.09 3dliA1 ARG 285 HD2 -0.76 0.22 -0.25 -0.04 3.22 2.39 3dliA1 ARG 285 HD3 -1.49 -0.05 -0.13 -0.04 3.22 1.51 3dliA1 VAL 286 H 0.01 0.62 0.07 -0.55 8.24 8.40 3dliA1 VAL 286 HA 0.09 0.09 0.95 -0.75 4.13 4.50 3dliA1 VAL 286 HB -0.03 -0.02 0.00 -0.04 2.12 2.04 3dliA1 VAL 286 HG13 -0.11 -0.03 -0.33 -0.04 0.97 0.45 3dliA1 VAL 286 HG23 0.12 0.05 -0.14 -0.04 0.95 0.94 3dliA1 LEU 287 H 0.07 0.85 0.42 -0.55 8.37 9.16 3dliA1 LEU 287 HA 0.05 0.21 0.96 -0.75 4.35 4.81 3dliA1 LEU 287 HB2 0.13 0.05 0.04 -0.04 1.64 1.82 3dliA1 LEU 287 HB3 0.06 0.04 0.25 -0.04 1.64 1.95 3dliA1 LEU 287 HG 0.00 -0.13 -0.34 -0.04 1.64 1.14 3dliA1 LEU 287 HD13 0.09 0.02 -0.13 -0.04 0.93 0.88 3dliA1 LEU 287 HD23 0.18 0.00 -0.10 -0.04 0.89 0.93 3dliA1 ASP 288 H -0.01 0.90 0.37 -0.55 8.40 9.12 3dliA1 ASP 288 HA -0.13 0.17 0.88 -0.75 4.63 4.80 3dliA1 ASP 288 HB2 0.12 0.08 -0.11 -0.04 2.71 2.76 3dliA1 ASP 288 HB3 -0.00 -0.13 0.18 -0.04 2.70 2.71 3dliA1 ILE 289 H -0.18 0.64 0.21 -0.55 8.25 8.37 3dliA1 ILE 289 HA -0.24 -0.04 0.61 -0.75 4.18 3.76 3dliA1 ILE 289 HB -0.41 0.03 0.15 -0.04 1.89 1.62 3dliA1 ILE 289 HG12 -0.13 -0.02 -0.09 -0.04 1.49 1.20 3dliA1 ILE 289 HG13 -0.13 0.12 -0.07 -0.04 1.21 1.09 3dliA1 ILE 289 HG23 -0.96 -0.03 -0.09 -0.04 0.93 -0.19 3dliA1 ILE 289 HD13 -0.12 0.00 -0.11 -0.04 0.88 0.61 3dliA1 GLY 290 H -0.21 0.22 0.29 -0.55 8.43 8.19 3dliA1 GLY 290 HA2 0.03 -0.10 0.54 -0.51 4.01 3.97 3dliA1 GLY 290 HA3 0.14 0.05 0.48 -0.51 4.01 4.17 3dliA1 CYS 291 H -0.05 0.39 0.04 -0.55 8.50 8.34 3dliA1 CYS 291 HA -0.02 0.10 0.20 -0.75 4.58 4.10 3dliA1 CYS 291 HB2 0.00 -0.12 -0.03 -0.04 2.97 2.78 3dliA1 CYS 291 HB3 -0.03 0.12 0.05 -0.04 2.97 3.07 3dliA1 GLY 292 H 0.01 0.01 -0.38 -0.55 8.43 7.52 3dliA1 GLY 292 HA2 -0.02 -0.05 0.26 -0.51 4.01 3.69 3dliA1 GLY 292 HA3 -0.00 0.08 0.33 -0.51 4.01 3.91 3dliA1 ARG 293 H 0.03 0.15 0.18 -0.55 8.46 8.27 3dliA1 ARG 293 HA 0.15 0.11 0.39 -0.75 4.34 4.24 3dliA1 ARG 293 HB2 0.09 -0.04 0.05 -0.04 1.90 1.96 3dliA1 ARG 293 HB3 0.24 0.04 0.08 -0.04 1.80 2.11 3dliA1 ARG 293 HG2 -0.14 0.03 0.03 -0.04 1.67 1.56 3dliA1 ARG 293 HG3 -0.08 -0.07 0.02 -0.04 1.67 1.51 3dliA1 ARG 293 HD2 0.02 0.02 -0.01 -0.04 3.22 3.21 3dliA1 ARG 293 HD3 0.06 -0.03 -0.03 -0.04 3.22 3.18 3dliA1 GLY 294 H 0.09 0.58 -0.50 -0.55 8.43 8.05 3dliA1 GLY 294 HA2 -0.02 -0.04 0.19 -0.51 4.01 3.63 3dliA1 GLY 294 HA3 0.07 0.15 0.27 -0.51 4.01 3.99 3dliA1 GLU 295 H 0.04 0.15 -0.09 -0.55 8.60 8.15 3dliA1 GLU 295 HA 0.01 0.18 0.43 -0.75 4.29 4.16 3dliA1 GLU 295 HB2 0.04 -0.00 -0.01 -0.04 2.09 2.07 3dliA1 GLU 295 HB3 0.04 0.05 -0.11 -0.04 1.99 1.92 3dliA1 GLU 295 HG2 0.05 0.05 0.01 -0.04 2.34 2.40 3dliA1 GLU 295 HG3 0.08 0.05 -0.07 -0.04 2.34 2.36 3dliA1 PHE 296 H 0.08 0.09 -0.12 -0.55 8.34 7.84 3dliA1 PHE 296 HA -0.10 0.16 0.43 -0.75 4.62 4.35 3dliA1 PHE 296 HB2 -0.10 0.02 -0.01 -0.04 3.15 3.02 3dliA1 PHE 296 HB3 -0.15 -0.03 -0.05 -0.04 3.06 2.80 3dliA1 PHE 296 HD2 -0.14 -0.01 -0.17 -0.04 7.28 6.92 3dliA1 PHE 296 HE2 -0.27 0.05 -0.24 -0.04 7.38 6.88 3dliA1 PHE 296 HZ -1.37 0.08 -0.21 -0.04 7.32 5.78 3dliA1 LEU 297 H -0.20 0.01 -0.35 -0.55 8.37 7.29 3dliA1 LEU 297 HA -0.38 0.11 0.29 -0.75 4.35 3.62 3dliA1 LEU 297 HB2 -0.97 0.10 -0.01 -0.04 1.64 0.72 3dliA1 LEU 297 HB3 -0.72 0.09 -0.08 -0.04 1.64 0.88 3dliA1 LEU 297 HG -0.12 -0.15 -0.09 -0.04 1.64 1.25 3dliA1 LEU 297 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.74 3dliA1 LEU 297 HD23 -0.08 0.03 -0.27 -0.04 0.89 0.53 3dliA1 GLU 298 H -0.53 0.31 -0.39 -0.55 8.60 7.44 3dliA1 GLU 298 HA -0.10 0.08 0.35 -0.75 4.29 3.87 3dliA1 GLU 298 HB2 -0.08 0.13 0.11 -0.04 2.09 2.21 3dliA1 GLU 298 HB3 -0.07 0.06 0.07 -0.04 1.99 2.01 3dliA1 GLU 298 HG2 0.05 -0.01 -0.14 -0.04 2.34 2.21 3dliA1 GLU 298 HG3 0.26 0.02 0.02 -0.04 2.34 2.59 3dliA1 LEU 299 H -0.19 0.33 -0.26 -0.55 8.37 7.70 3dliA1 LEU 299 HA -0.08 0.02 0.36 -0.75 4.35 3.89 3dliA1 LEU 299 HB2 -0.12 0.07 0.18 -0.04 1.64 1.73 3dliA1 LEU 299 HB3 -0.22 0.04 -0.04 -0.04 1.64 1.38 3dliA1 LEU 299 HG -0.02 -0.03 -0.01 -0.04 1.64 1.53 3dliA1 LEU 299 HD13 0.06 0.01 -0.15 -0.04 0.93 0.81 3dliA1 LEU 299 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76 3dliA1 CYS 300 H -0.47 0.66 -0.18 -0.55 8.50 7.96 3dliA1 CYS 300 HA -0.27 -0.03 0.22 -0.75 4.58 3.75 3dliA1 CYS 300 HB2 -0.39 0.04 0.10 -0.04 2.97 2.67 3dliA1 CYS 300 HB3 -0.25 0.16 -0.17 -0.04 2.97 2.66 3dliA1 LYS 301 H -0.15 0.57 -0.17 -0.55 8.42 8.11 3dliA1 LYS 301 HA -0.02 0.05 0.42 -0.75 4.32 4.01 3dliA1 LYS 301 HB2 0.07 0.08 0.17 -0.04 1.87 2.14 3dliA1 LYS 301 HB3 0.06 0.05 0.13 -0.04 1.79 2.00 3dliA1 LYS 301 HG2 0.04 -0.03 -0.03 -0.04 1.46 1.40 3dliA1 LYS 301 HG3 0.06 -0.02 0.08 -0.04 1.46 1.54 3dliA1 LYS 301 HD2 0.30 0.04 0.02 -0.04 1.69 2.02 3dliA1 LYS 301 HD3 0.17 -0.06 0.01 -0.04 1.68 1.76 3dliA1 LYS 301 HE2 0.02 -0.07 0.02 -0.04 2.99 2.92 3dliA1 LYS 301 HE3 0.04 -0.02 0.05 -0.04 2.99 3.02 3dliA1 GLU 302 H -0.04 0.52 -0.19 -0.55 8.60 8.34 3dliA1 GLU 302 HA -0.01 -0.02 0.40 -0.75 4.29 3.90 3dliA1 GLU 302 HB2 -0.04 0.15 0.22 -0.04 2.09 2.38 3dliA1 GLU 302 HB3 -0.01 -0.10 0.02 -0.04 1.99 1.86 3dliA1 GLU 302 HG2 0.01 -0.08 0.03 -0.04 2.34 2.26 3dliA1 GLU 302 HG3 -0.00 0.37 0.10 -0.04 2.34 2.77 3dliA1 GLU 303 H -0.06 0.61 -0.04 -0.55 8.60 8.56 3dliA1 GLU 303 HA -0.02 0.05 0.51 -0.75 4.29 4.07 3dliA1 GLU 303 HB2 -0.05 0.02 -0.03 -0.04 2.09 1.99 3dliA1 GLU 303 HB3 -0.01 -0.07 0.09 -0.04 1.99 1.96 3dliA1 GLU 303 HG2 -0.04 0.09 -0.03 -0.04 2.34 2.32 3dliA1 GLU 303 HG3 -0.02 -0.08 -0.07 -0.04 2.34 2.14 3dliA1 GLY 304 H -0.03 0.38 -0.71 -0.55 8.43 7.53 3dliA1 GLY 304 HA2 -0.01 0.04 0.29 -0.51 4.01 3.82 3dliA1 GLY 304 HA3 -0.01 -0.02 0.48 -0.51 4.01 3.95 3dliA1 ILE 305 H -0.05 0.75 0.02 -0.55 8.25 8.42 3dliA1 ILE 305 HA -0.00 0.20 0.91 -0.75 4.18 4.53 3dliA1 ILE 305 HB -0.12 -0.13 -0.04 -0.04 1.89 1.56 3dliA1 ILE 305 HG12 0.04 -0.09 -0.04 -0.04 1.49 1.36 3dliA1 ILE 305 HG13 -0.01 0.06 -0.54 -0.04 1.21 0.67 3dliA1 ILE 305 HG23 -0.00 -0.01 -0.16 -0.04 0.93 0.71 3dliA1 ILE 305 HD13 0.04 -0.03 -0.26 -0.04 0.88 0.59 3dliA1 GLU 306 H -0.00 0.66 0.21 -0.55 8.60 8.92 3dliA1 GLU 306 HA -0.02 0.09 0.73 -0.75 4.29 4.33 3dliA1 GLU 306 HB2 -0.00 -0.01 0.11 -0.04 2.09 2.15 3dliA1 GLU 306 HB3 -0.00 0.03 0.22 -0.04 1.99 2.20 3dliA1 GLU 306 HG2 0.00 0.05 0.06 -0.04 2.34 2.41 3dliA1 GLU 306 HG3 0.01 -0.06 -0.08 -0.04 2.34 2.17 3dliA1 SER 307 H -0.02 0.26 0.19 -0.55 8.46 8.34 3dliA1 SER 307 HA -0.00 0.03 0.63 -0.75 4.49 4.40 3dliA1 SER 307 HB2 -0.02 0.19 0.01 -0.04 3.95 4.09 3dliA1 SER 307 HB3 -0.10 0.01 -0.42 -0.04 3.93 3.39 3dliA1 ILE 308 H 0.02 0.57 0.31 -0.55 8.25 8.60 3dliA1 ILE 308 HA 0.02 0.33 1.02 -0.75 4.18 4.81 3dliA1 ILE 308 HB 0.08 -0.05 0.01 -0.04 1.89 1.89 3dliA1 ILE 308 HG12 0.06 0.05 -0.13 -0.04 1.49 1.43 3dliA1 ILE 308 HG13 0.06 -0.06 -0.28 -0.04 1.21 0.88 3dliA1 ILE 308 HG23 0.00 -0.00 -0.18 -0.04 0.93 0.70 3dliA1 ILE 308 HD13 0.15 0.01 -0.10 -0.04 0.88 0.90 3dliA1 GLY 309 H -0.01 0.68 0.43 -0.55 8.43 8.98 3dliA1 GLY 309 HA2 -0.06 0.26 1.15 -0.51 4.01 4.85 3dliA1 GLY 309 HA3 -0.02 -0.06 0.34 -0.51 4.01 3.76 3dliA1 VAL 310 H -0.13 0.59 0.39 -0.55 8.24 8.54 3dliA1 VAL 310 HA -0.18 0.35 1.10 -0.75 4.13 4.65 3dliA1 VAL 310 HB -0.23 0.01 -0.02 -0.04 2.12 1.84 3dliA1 VAL 310 HG13 -0.83 0.04 -0.18 -0.04 0.97 -0.05 3dliA1 VAL 310 HG23 -0.18 -0.05 0.05 -0.04 0.95 0.73 3dliA1 ASP 311 H -0.06 0.46 0.26 -0.55 8.40 8.51 3dliA1 ASP 311 HA 0.01 -0.01 0.68 -0.75 4.63 4.56 3dliA1 ASP 311 HB2 -0.01 0.03 -0.41 -0.04 2.71 2.29 3dliA1 ASP 311 HB3 0.00 0.10 -0.04 -0.04 2.70 2.73 3dliA1 ILE 312 H 0.04 0.13 0.21 -0.55 8.25 8.08 3dliA1 ILE 312 HA 0.01 0.10 0.36 -0.75 4.18 3.90 3dliA1 ILE 312 HB 0.04 -0.02 0.15 -0.04 1.89 2.03 3dliA1 ILE 312 HG12 -0.00 0.04 0.01 -0.04 1.49 1.50 3dliA1 ILE 312 HG13 -0.00 0.00 0.04 -0.04 1.21 1.20 3dliA1 ILE 312 HG23 -0.03 0.00 -0.02 -0.04 0.93 0.83 3dliA1 ILE 312 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.77 3dliA1 ASN 313 H -0.03 -0.00 -0.23 -0.55 8.53 7.71 3dliA1 ASN 313 HA -0.04 0.16 0.62 -0.75 4.76 4.75 3dliA1 ASN 313 HB2 -0.15 0.12 0.08 -0.04 2.88 2.89 3dliA1 ASN 313 HB3 -0.08 -0.02 0.11 -0.04 2.79 2.76 3dliA1 ASN 313 HD21 -0.15 0.05 -0.05 -0.04 7.03 6.83 3dliA1 ASN 313 HD22 -0.22 0.11 -0.02 -0.04 7.74 7.56 3dliA1 GLU 314 H 0.01 0.24 0.24 -0.55 8.60 8.53 3dliA1 GLU 314 HA 0.04 0.15 0.40 -0.75 4.29 4.12 3dliA1 GLU 314 HB2 0.03 0.10 0.14 -0.04 2.09 2.32 3dliA1 GLU 314 HB3 0.03 -0.03 0.17 -0.04 1.99 2.12 3dliA1 GLU 314 HG2 0.04 0.06 0.00 -0.04 2.34 2.40 3dliA1 GLU 314 HG3 0.06 -0.02 -0.27 -0.04 2.34 2.07 3dliA1 ASP 315 H 0.05 0.06 -0.16 -0.55 8.40 7.80 3dliA1 ASP 315 HA 0.17 0.20 0.64 -0.75 4.63 4.89 3dliA1 ASP 315 HB2 0.10 -0.04 0.01 -0.04 2.71 2.73 3dliA1 ASP 315 HB3 0.40 0.08 0.02 -0.04 2.70 3.16 3dliA1 MET 316 H 0.05 0.11 -0.28 -0.55 8.47 7.80 3dliA1 MET 316 HA 0.20 0.13 0.37 -0.75 4.52 4.47 3dliA1 MET 316 HB2 0.02 0.08 0.04 -0.04 2.15 2.24 3dliA1 MET 316 HB3 0.05 0.19 -0.02 -0.04 2.03 2.21 3dliA1 MET 316 HG2 -0.15 -0.10 -0.03 -0.04 2.63 2.30 3dliA1 MET 316 HG3 -0.11 -0.02 0.01 -0.04 2.56 2.40 3dliA1 MET 316 HE3 -0.47 0.01 -0.11 -0.04 2.10 1.48 3dliA1 ILE 317 H 0.10 0.22 -0.37 -0.55 8.25 7.65 3dliA1 ILE 317 HA 0.11 0.08 0.34 -0.75 4.18 3.96 3dliA1 ILE 317 HB 0.06 0.11 0.06 -0.04 1.89 2.08 3dliA1 ILE 317 HG12 0.04 0.10 -0.04 -0.04 1.49 1.55 3dliA1 ILE 317 HG13 0.02 -0.01 -0.09 -0.04 1.21 1.10 3dliA1 ILE 317 HG23 0.05 0.01 -0.16 -0.04 0.93 0.78 3dliA1 ILE 317 HD13 0.03 -0.02 -0.30 -0.04 0.88 0.55 3dliA1 LYS 318 H 0.14 0.32 -0.12 -0.55 8.42 8.21 3dliA1 LYS 318 HA 0.07 0.07 0.43 -0.75 4.32 4.13 3dliA1 LYS 318 HB2 0.16 -0.01 0.16 -0.04 1.87 2.13 3dliA1 LYS 318 HB3 0.09 0.02 0.02 -0.04 1.79 1.87 3dliA1 LYS 318 HG2 0.05 0.01 0.06 -0.04 1.46 1.54 3dliA1 LYS 318 HG3 0.08 0.12 0.11 -0.04 1.46 1.72 3dliA1 LYS 318 HD2 0.09 -0.07 -0.00 -0.04 1.69 1.67 3dliA1 LYS 318 HD3 0.06 0.01 0.01 -0.04 1.68 1.73 3dliA1 LYS 318 HE2 0.04 0.02 0.01 -0.04 2.99 3.02 3dliA1 LYS 318 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.97 3dliA1 PHE 319 H 0.33 0.19 -0.68 -0.55 8.34 7.63 3dliA1 PHE 319 HA 0.02 0.03 0.33 -0.75 4.62 4.25 3dliA1 PHE 319 HB2 0.26 0.12 0.13 -0.04 3.15 3.62 3dliA1 PHE 319 HB3 0.21 0.26 0.08 -0.04 3.06 3.57 3dliA1 PHE 319 HD2 -0.06 0.04 -0.08 -0.04 7.28 7.15 3dliA1 PHE 319 HE2 -0.09 0.04 0.03 -0.04 7.38 7.33 3dliA1 PHE 319 HZ 0.01 -0.05 0.02 -0.04 7.32 7.26 3dliA1 CYS 320 H 0.22 0.21 -0.23 -0.55 8.50 8.15 3dliA1 CYS 320 HA 0.14 0.19 0.86 -0.75 4.58 5.02 3dliA1 CYS 320 HB2 0.20 -0.01 -0.06 -0.04 2.97 3.06 3dliA1 CYS 320 HB3 0.42 -0.08 -0.14 -0.04 2.97 3.12 3dliA1 GLU 321 H 0.07 0.66 0.03 -0.55 8.60 8.81 3dliA1 GLU 321 HA 0.03 0.11 0.37 -0.75 4.29 4.05 3dliA1 GLU 321 HB2 0.00 -0.02 0.03 -0.04 2.09 2.06 3dliA1 GLU 321 HB3 0.03 -0.03 0.12 -0.04 1.99 2.06 3dliA1 GLU 321 HG2 0.03 0.16 0.22 -0.04 2.34 2.71 3dliA1 GLU 321 HG3 -0.03 -0.07 -0.01 -0.04 2.34 2.19 3dliA1 GLY 322 H -0.10 0.13 -0.42 -0.55 8.43 7.49 3dliA1 GLY 322 HA2 -0.10 0.04 0.41 -0.51 4.01 3.84 3dliA1 GLY 322 HA3 -0.15 -0.02 0.25 -0.51 4.01 3.58 3dliA1 LYS 323 H -0.45 0.21 -0.04 -0.55 8.42 7.58 3dliA1 LYS 323 HA -0.35 0.19 0.94 -0.75 4.32 4.34 3dliA1 LYS 323 HB2 -2.34 0.01 -0.01 -0.04 1.87 -0.51 3dliA1 LYS 323 HB3 -0.75 -0.02 0.07 -0.04 1.79 1.05 3dliA1 LYS 323 HG2 -0.33 -0.00 -0.04 -0.04 1.46 1.04 3dliA1 LYS 323 HG3 -0.45 -0.05 -0.03 -0.04 1.46 0.90 3dliA1 LYS 323 HD2 -0.53 0.03 0.02 -0.04 1.69 1.17 3dliA1 LYS 323 HD3 -0.25 -0.02 -0.00 -0.04 1.68 1.36 3dliA1 LYS 323 HE2 -0.15 -0.03 -0.01 -0.04 2.99 2.76 3dliA1 LYS 323 HE3 -0.26 0.02 0.01 -0.04 2.99 2.72 3dliA1 PHE 324 H -0.33 0.61 0.07 -0.55 8.34 8.14 3dliA1 PHE 324 HA -0.02 0.25 0.96 -0.75 4.62 5.05 3dliA1 PHE 324 HB2 0.00 -0.06 -0.19 -0.04 3.15 2.85 3dliA1 PHE 324 HB3 -0.01 -0.03 0.03 -0.04 3.06 3.01 3dliA1 PHE 324 HD2 -0.00 0.05 -0.13 -0.04 7.28 7.16 3dliA1 PHE 324 HE2 -0.01 0.06 -0.05 -0.04 7.38 7.33 3dliA1 PHE 324 HZ -0.02 -0.02 -0.03 -0.04 7.32 7.21 3dliA1 ASN 325 H 0.16 0.21 0.16 -0.55 8.53 8.51 3dliA1 ASN 325 HA 0.05 0.17 0.71 -0.75 4.76 4.94 3dliA1 ASN 325 HB2 0.06 0.09 0.30 -0.04 2.88 3.28 3dliA1 ASN 325 HB3 0.05 -0.02 0.03 -0.04 2.79 2.81 3dliA1 ASN 325 HD21 0.04 0.01 0.01 -0.04 7.03 7.05 3dliA1 ASN 325 HD22 0.04 0.02 0.03 -0.04 7.74 7.79 3dliA1 VAL 326 H 0.04 0.33 0.20 -0.55 8.24 8.26 3dliA1 VAL 326 HA -0.01 0.18 1.00 -0.75 4.13 4.55 3dliA1 VAL 326 HB 0.02 -0.05 -0.12 -0.04 2.12 1.93 3dliA1 VAL 326 HG13 0.07 -0.04 -0.27 -0.04 0.97 0.69 3dliA1 VAL 326 HG23 0.08 0.02 -0.18 -0.04 0.95 0.83 3dliA1 VAL 327 H -0.11 0.53 0.29 -0.55 8.24 8.41 3dliA1 VAL 327 HA -0.02 0.19 0.98 -0.75 4.13 4.53 3dliA1 VAL 327 HB -0.02 0.08 -0.07 -0.04 2.12 2.07 3dliA1 VAL 327 HG13 -0.42 -0.02 -0.05 -0.04 0.97 0.44 3dliA1 VAL 327 HG23 -0.00 -0.02 -0.34 -0.04 0.95 0.55 3dliA1 LYS 328 H -0.00 0.20 0.09 -0.55 8.42 8.16 3dliA1 LYS 328 HA -0.01 0.22 0.57 -0.75 4.32 4.34 3dliA1 LYS 328 HB2 0.02 -0.02 0.09 -0.04 1.87 1.91 3dliA1 LYS 328 HB3 0.01 0.01 0.20 -0.04 1.79 1.97 3dliA1 LYS 328 HG2 0.01 -0.02 -0.17 -0.04 1.46 1.24 3dliA1 LYS 328 HG3 0.01 0.07 -0.15 -0.04 1.46 1.34 3dliA1 LYS 328 HD2 0.02 -0.05 0.01 -0.04 1.69 1.64 3dliA1 LYS 328 HD3 0.02 0.02 0.03 -0.04 1.68 1.71 3dliA1 LYS 328 HE2 0.02 0.02 0.00 -0.04 2.99 2.98 3dliA1 LYS 328 HE3 0.01 -0.02 0.02 -0.04 2.99 2.97 3dliA1 SER 329 H -0.03 0.16 0.09 -0.55 8.46 8.13 3dliA1 SER 329 HA 0.03 0.11 0.41 -0.75 4.49 4.28 3dliA1 SER 329 HB2 0.04 0.18 -0.21 -0.04 3.95 3.92 3dliA1 SER 329 HB3 -0.05 -0.00 -0.27 -0.04 3.93 3.57 3dliA1 ASP 330 H 0.06 0.21 0.13 -0.55 8.40 8.26 3dliA1 ASP 330 HA 0.08 0.08 0.66 -0.75 4.63 4.69 3dliA1 ASP 330 HB2 0.05 0.11 0.11 -0.04 2.71 2.95 3dliA1 ASP 330 HB3 0.07 0.00 0.15 -0.04 2.70 2.88 3dliA1 ALA 331 H 0.14 0.16 0.12 -0.55 8.40 8.27 3dliA1 ALA 331 HA 0.09 0.14 0.30 -0.75 4.34 4.10 3dliA1 ALA 331 HB3 -0.00 0.02 0.06 -0.04 1.41 1.44 3dliA1 ILE 332 H 0.12 0.09 -0.04 -0.55 8.25 7.87 3dliA1 ILE 332 HA 0.07 0.15 0.29 -0.75 4.18 3.94 3dliA1 ILE 332 HB 0.08 -0.08 0.05 -0.04 1.89 1.90 3dliA1 ILE 332 HG12 0.08 0.07 -0.08 -0.04 1.49 1.53 3dliA1 ILE 332 HG13 0.12 -0.09 0.04 -0.04 1.21 1.24 3dliA1 ILE 332 HG23 0.06 0.04 -0.19 -0.04 0.93 0.80 3dliA1 ILE 332 HD13 0.09 0.05 0.01 -0.04 0.88 0.99 3dliA1 GLU 333 H 0.08 -0.03 -0.38 -0.55 8.60 7.73 3dliA1 GLU 333 HA 0.04 0.10 0.37 -0.75 4.29 4.05 3dliA1 GLU 333 HB2 0.08 -0.04 0.10 -0.04 2.09 2.19 3dliA1 GLU 333 HB3 0.05 0.08 -0.00 -0.04 1.99 2.08 3dliA1 GLU 333 HG2 0.06 -0.12 0.02 -0.04 2.34 2.25 3dliA1 GLU 333 HG3 0.04 0.04 0.02 -0.04 2.34 2.40 3dliA1 TYR 334 H 0.18 0.58 -0.10 -0.55 8.29 8.41 3dliA1 TYR 334 HA 0.00 0.02 0.29 -0.75 4.56 4.12 3dliA1 TYR 334 HB2 0.01 -0.10 -0.02 -0.04 3.06 2.91 3dliA1 TYR 334 HB3 0.00 0.05 0.07 -0.04 2.98 3.05 3dliA1 TYR 334 HD2 0.00 -0.02 -0.15 -0.04 7.15 6.94 3dliA1 TYR 334 HE2 0.02 0.01 -0.13 -0.04 6.85 6.71 3dliA1 LEU 335 H 0.07 0.50 -0.35 -0.55 8.37 8.04 3dliA1 LEU 335 HA -0.17 0.05 0.38 -0.75 4.35 3.87 3dliA1 LEU 335 HB2 0.03 0.06 0.09 -0.04 1.64 1.78 3dliA1 LEU 335 HB3 -0.00 0.01 -0.11 -0.04 1.64 1.50 3dliA1 LEU 335 HG 0.10 -0.02 -0.14 -0.04 1.64 1.54 3dliA1 LEU 335 HD13 0.04 -0.06 -0.13 -0.04 0.93 0.74 3dliA1 LEU 335 HD23 0.04 0.01 -0.13 -0.04 0.89 0.77 3dliA1 LYS 336 H -0.02 0.41 -0.10 -0.55 8.42 8.15 3dliA1 LYS 336 HA -0.04 0.07 0.50 -0.75 4.32 4.09 3dliA1 LYS 336 HB2 -0.01 0.08 0.16 -0.04 1.87 2.06 3dliA1 LYS 336 HB3 -0.01 -0.06 0.07 -0.04 1.79 1.75 3dliA1 LYS 336 HG2 0.01 -0.02 0.02 -0.04 1.46 1.43 3dliA1 LYS 336 HG3 0.02 0.27 0.08 -0.04 1.46 1.79 3dliA1 LYS 336 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 3dliA1 LYS 336 HD3 0.03 -0.08 -0.05 -0.04 1.68 1.54 3dliA1 LYS 336 HE2 0.03 -0.12 -0.14 -0.04 2.99 2.72 3dliA1 LYS 336 HE3 0.01 0.08 0.00 -0.04 2.99 3.04 3dliA1 SER 337 H -0.12 0.30 -0.39 -0.55 8.46 7.70 3dliA1 SER 337 HA -0.09 0.02 0.43 -0.75 4.49 4.10 3dliA1 SER 337 HB2 -0.07 -0.08 0.12 -0.04 3.95 3.87 3dliA1 SER 337 HB3 -0.05 -0.07 0.04 -0.04 3.93 3.81 3dliA1 LEU 338 H -0.17 0.33 -0.91 -0.55 8.37 7.07 3dliA1 LEU 338 HA -0.32 0.14 0.98 -0.75 4.35 4.40 3dliA1 LEU 338 HB2 -0.17 0.15 0.08 -0.04 1.64 1.66 3dliA1 LEU 338 HB3 -0.20 0.03 0.08 -0.04 1.64 1.51 3dliA1 LEU 338 HG -0.67 0.24 -0.12 -0.04 1.64 1.05 3dliA1 LEU 338 HD13 -0.11 -0.05 -0.05 -0.04 0.93 0.67 3dliA1 LEU 338 HD23 -0.37 -0.00 -0.06 -0.04 0.89 0.42 3dliA1 PRO 339 HA -0.09 0.01 0.48 -0.51 4.44 4.32 3dliA1 PRO 339 HB2 -0.07 0.13 -0.01 -0.04 2.28 2.29 3dliA1 PRO 339 HB3 -0.08 -0.03 0.10 -0.04 2.02 1.97 3dliA1 PRO 339 HG2 -0.40 0.01 0.07 -0.04 2.03 1.66 3dliA1 PRO 339 HG3 -0.22 0.01 0.04 -0.04 2.03 1.82 3dliA1 PRO 339 HD2 -0.90 0.06 0.21 -0.04 3.68 3.00 3dliA1 PRO 339 HD3 -0.46 0.18 0.26 -0.04 3.65 3.58 3dliA1 ASP 340 H -0.03 -0.00 0.15 -0.55 8.40 7.97 3dliA1 ASP 340 HA -0.03 0.19 0.56 -0.75 4.63 4.59 3dliA1 ASP 340 HB2 -0.03 -0.11 0.09 -0.04 2.71 2.63 3dliA1 ASP 340 HB3 -0.05 0.13 0.22 -0.04 2.70 2.95 3dliA1 LYS 341 H -0.09 0.56 0.14 -0.55 8.42 8.48 3dliA1 LYS 341 HA -0.11 0.23 -0.21 -0.75 4.32 3.48 3dliA1 LYS 341 HB2 -0.01 -0.01 -0.40 -0.04 1.87 1.41 3dliA1 LYS 341 HB3 -0.01 -0.04 0.17 -0.04 1.79 1.86 3dliA1 LYS 341 HG2 -0.01 -0.09 0.01 -0.04 1.46 1.33 3dliA1 LYS 341 HG3 -0.14 -0.05 0.11 -0.04 1.46 1.35 3dliA1 LYS 341 HD2 -0.19 0.28 0.12 -0.04 1.69 1.86 3dliA1 LYS 341 HD3 -0.07 -0.10 -0.03 -0.04 1.68 1.43 3dliA1 LYS 341 HE2 -0.39 -0.01 0.06 -0.04 2.99 2.61 3dliA1 LYS 341 HE3 -0.17 0.01 0.05 -0.04 2.99 2.84 3dliA1 TYR 342 H 0.10 0.11 -0.75 -0.55 8.29 7.20 3dliA1 TYR 342 HA -0.02 0.01 0.54 -0.75 4.56 4.33 3dliA1 TYR 342 HB2 -0.04 0.11 -0.06 -0.04 3.06 3.03 3dliA1 TYR 342 HB3 -0.04 -0.09 0.21 -0.04 2.98 3.01 3dliA1 TYR 342 HD2 -0.02 0.00 0.01 -0.04 7.15 7.10 3dliA1 TYR 342 HE2 0.01 -0.05 -0.03 -0.04 6.85 6.73 3dliA1 LEU 343 H 0.16 0.16 0.16 -0.55 8.37 8.31 3dliA1 LEU 343 HA -0.14 -0.08 0.39 -0.75 4.35 3.77 3dliA1 LEU 343 HB2 0.03 0.18 -0.13 -0.04 1.64 1.69 3dliA1 LEU 343 HB3 0.04 -0.04 -0.05 -0.04 1.64 1.55 3dliA1 LEU 343 HG 0.17 0.04 0.07 -0.04 1.64 1.88 3dliA1 LEU 343 HD13 0.09 -0.03 -0.08 -0.04 0.93 0.88 3dliA1 LEU 343 HD23 0.09 -0.02 0.00 -0.04 0.89 0.92 3dliA1 ASP 344 H -0.02 0.81 0.46 -0.55 8.40 9.11 3dliA1 ASP 344 HA -0.00 0.20 0.84 -0.75 4.63 4.91 3dliA1 ASP 344 HB2 -0.04 0.01 0.17 -0.04 2.71 2.81 3dliA1 ASP 344 HB3 0.05 -0.10 -0.11 -0.04 2.70 2.49 3dliA1 GLY 345 H 0.12 0.31 0.31 -0.55 8.43 8.63 3dliA1 GLY 345 HA2 0.26 0.29 0.83 -0.51 4.01 4.89 3dliA1 GLY 345 HA3 0.54 0.01 0.34 -0.51 4.01 4.39 3dliA1 VAL 346 H 0.43 0.57 0.29 -0.55 8.24 8.98 3dliA1 VAL 346 HA 0.06 0.19 1.01 -0.75 4.13 4.64 3dliA1 VAL 346 HB 0.08 0.01 0.10 -0.04 2.12 2.27 3dliA1 VAL 346 HG13 -0.02 -0.03 -0.20 -0.04 0.97 0.68 3dliA1 VAL 346 HG23 0.08 -0.00 -0.25 -0.04 0.95 0.74 3dliA1 MET 347 H -0.14 0.74 0.36 -0.55 8.47 8.88 3dliA1 MET 347 HA -0.22 0.22 1.05 -0.75 4.52 4.81 3dliA1 MET 347 HB2 -1.09 0.06 -0.07 -0.04 2.15 1.01 3dliA1 MET 347 HB3 -0.71 -0.05 0.11 -0.04 2.03 1.34 3dliA1 MET 347 HG2 -1.70 -0.06 -0.09 -0.04 2.63 0.73 3dliA1 MET 347 HG3 -0.57 -0.09 -0.25 -0.04 2.56 1.61 3dliA1 MET 347 HE3 -0.38 0.07 -0.22 -0.04 2.10 1.52 3dliA1 ILE 348 H -0.22 0.85 0.28 -0.55 8.25 8.62 3dliA1 ILE 348 HA -0.16 0.21 0.86 -0.75 4.18 4.33 3dliA1 ILE 348 HB -0.07 0.01 0.24 -0.04 1.89 2.03 3dliA1 ILE 348 HG12 -0.17 0.01 -0.15 -0.04 1.49 1.13 3dliA1 ILE 348 HG13 -0.11 0.01 -0.54 -0.04 1.21 0.52 3dliA1 ILE 348 HG23 0.04 -0.04 -0.03 -0.04 0.93 0.85 3dliA1 ILE 348 HD13 -0.04 -0.00 -0.13 -0.04 0.88 0.66 3dliA1 SER 349 H -0.13 0.31 -0.01 -0.55 8.46 8.08 3dliA1 SER 349 HA -0.05 0.10 0.99 -0.75 4.49 4.78 3dliA1 SER 349 HB2 -0.23 -0.01 -0.02 -0.04 3.95 3.65 3dliA1 SER 349 HB3 -0.12 0.01 0.09 -0.04 3.93 3.87 3dliA1 HIS 350 H 0.24 0.92 0.39 -0.55 8.41 9.42 3dliA1 HIS 350 HA 0.03 -0.02 0.45 -0.75 4.63 4.34 3dliA1 HIS 350 HB2 0.08 0.09 -0.11 -0.04 3.26 3.28 3dliA1 HIS 350 HB3 0.15 -0.01 0.20 -0.04 3.20 3.50 3dliA1 HIS 350 HD2 0.10 0.01 -0.00 -0.04 6.97 7.03 3dliA1 HIS 350 HE1 0.02 0.00 -0.17 -0.04 7.75 7.55 3dliA1 PHE 351 H 0.20 -0.01 -0.06 -0.55 8.34 7.92 3dliA1 PHE 351 HA 0.17 0.26 0.95 -0.75 4.62 5.24 3dliA1 PHE 351 HB2 0.02 0.25 -0.18 -0.04 3.15 3.19 3dliA1 PHE 351 HB3 0.01 -0.06 -0.10 -0.04 3.06 2.87 3dliA1 PHE 351 HD2 0.01 0.03 -0.12 -0.04 7.28 7.16 3dliA1 PHE 351 HE2 0.01 -0.04 -0.05 -0.04 7.38 7.26 3dliA1 PHE 351 HZ 0.02 -0.12 -0.01 -0.04 7.32 7.16 3dliA1 VAL 352 H 0.18 0.13 0.09 -0.55 8.24 8.08 3dliA1 VAL 352 HA -0.07 0.07 0.31 -0.75 4.13 3.69 3dliA1 VAL 352 HB 0.04 0.08 0.01 -0.04 2.12 2.20 3dliA1 VAL 352 HG13 0.17 0.01 0.01 -0.04 0.97 1.12 3dliA1 VAL 352 HG23 0.01 0.01 -0.02 -0.04 0.95 0.91 3dliA1 GLU 353 H -0.11 0.02 -0.32 -0.55 8.60 7.64 3dliA1 GLU 353 HA -0.09 0.20 0.43 -0.75 4.29 4.08 3dliA1 GLU 353 HB2 -0.50 0.09 0.02 -0.04 2.09 1.66 3dliA1 GLU 353 HB3 -0.15 -0.02 0.08 -0.04 1.99 1.86 3dliA1 GLU 353 HG2 -0.43 -0.04 -0.26 -0.04 2.34 1.57 3dliA1 GLU 353 HG3 -0.84 0.09 -0.14 -0.04 2.34 1.41 3dliA1 HIS 354 H -0.19 0.38 -0.43 -0.55 8.41 7.62 3dliA1 HIS 354 HA -0.08 0.25 0.66 -0.75 4.63 4.71 3dliA1 HIS 354 HB2 -0.33 0.13 0.10 -0.04 3.26 3.13 3dliA1 HIS 354 HB3 -0.18 -0.08 0.14 -0.04 3.20 3.03 3dliA1 HIS 354 HD2 -0.02 0.19 -0.26 -0.04 6.97 6.84 3dliA1 HIS 354 HE1 0.14 0.01 -0.03 -0.04 7.75 7.83 3dliA1 LEU 355 H -0.19 0.36 -0.51 -0.55 8.37 7.49 3dliA1 LEU 355 HA -0.15 0.11 0.97 -0.75 4.35 4.53 3dliA1 LEU 355 HB2 -0.52 -0.06 -0.09 -0.04 1.64 0.93 3dliA1 LEU 355 HB3 -0.14 0.13 0.05 -0.04 1.64 1.63 3dliA1 LEU 355 HG -0.01 0.13 -0.24 -0.04 1.64 1.48 3dliA1 LEU 355 HD13 0.05 -0.03 0.00 -0.04 0.93 0.91 3dliA1 LEU 355 HD23 0.11 -0.00 -0.21 -0.04 0.89 0.75 3dliA1 ASP 356 H -0.03 0.08 0.13 -0.55 8.40 8.04 3dliA1 ASP 356 HA -0.00 0.17 0.42 -0.75 4.63 4.46 3dliA1 ASP 356 HB2 0.00 0.10 0.17 -0.04 2.71 2.94 3dliA1 ASP 356 HB3 0.02 -0.10 0.18 -0.04 2.70 2.76 3dliA1 PRO 357 HA 0.02 0.09 0.43 -0.51 4.44 4.47 3dliA1 PRO 357 HB2 0.01 0.01 0.03 -0.04 2.28 2.29 3dliA1 PRO 357 HB3 0.00 0.11 0.15 -0.04 2.02 2.25 3dliA1 PRO 357 HG2 0.01 -0.03 0.09 -0.04 2.03 2.05 3dliA1 PRO 357 HG3 0.01 0.08 0.10 -0.04 2.03 2.18 3dliA1 PRO 357 HD2 0.01 0.02 0.26 -0.04 3.68 3.93 3dliA1 PRO 357 HD3 0.00 0.25 0.26 -0.04 3.65 4.12 3dliA1 GLU 358 H 0.02 0.07 -0.42 -0.55 8.60 7.73 3dliA1 GLU 358 HA 0.02 0.12 0.44 -0.75 4.29 4.12 3dliA1 GLU 358 HB2 0.02 -0.04 0.03 -0.04 2.09 2.07 3dliA1 GLU 358 HB3 0.02 0.03 0.01 -0.04 1.99 2.01 3dliA1 GLU 358 HG2 0.01 0.04 0.02 -0.04 2.34 2.36 3dliA1 GLU 358 HG3 0.01 0.03 0.01 -0.04 2.34 2.34 3dliA1 ARG 359 H 0.04 0.41 -0.22 -0.55 8.46 8.14 3dliA1 ARG 359 HA 0.09 0.14 0.70 -0.75 4.34 4.52 3dliA1 ARG 359 HB2 0.06 0.07 0.05 -0.04 1.90 2.04 3dliA1 ARG 359 HB3 0.08 -0.07 0.15 -0.04 1.80 1.92 3dliA1 ARG 359 HG2 0.05 0.05 -0.05 -0.04 1.67 1.68 3dliA1 ARG 359 HG3 0.04 -0.05 -0.02 -0.04 1.67 1.60 3dliA1 ARG 359 HD2 0.04 0.04 0.02 -0.04 3.22 3.27 3dliA1 ARG 359 HD3 0.04 -0.02 0.05 -0.04 3.22 3.25 3dliA1 LEU 360 H 0.08 0.44 -0.51 -0.55 8.37 7.83 3dliA1 LEU 360 HA 0.10 0.03 0.42 -0.75 4.35 4.15 3dliA1 LEU 360 HB2 0.06 0.09 0.07 -0.04 1.64 1.81 3dliA1 LEU 360 HB3 0.10 0.07 0.06 -0.04 1.64 1.83 3dliA1 LEU 360 HG 0.09 -0.02 -0.17 -0.04 1.64 1.50 3dliA1 LEU 360 HD13 0.08 -0.01 0.02 -0.04 0.93 0.97 3dliA1 LEU 360 HD23 0.06 0.01 -0.06 -0.04 0.89 0.87 3dliA1 PHE 361 H 0.24 0.23 -0.12 -0.55 8.34 8.13 3dliA1 PHE 361 HA 0.06 0.10 0.40 -0.75 4.62 4.43 3dliA1 PHE 361 HB2 0.03 0.05 0.09 -0.04 3.15 3.28 3dliA1 PHE 361 HB3 0.04 -0.02 0.07 -0.04 3.06 3.11 3dliA1 PHE 361 HD2 0.04 -0.03 -0.09 -0.04 7.28 7.15 3dliA1 PHE 361 HE2 0.03 0.04 -0.05 -0.04 7.38 7.36 3dliA1 PHE 361 HZ 0.29 0.07 -0.06 -0.04 7.32 7.59 3dliA1 GLU 362 H 0.21 0.12 -0.20 -0.55 8.60 8.19 3dliA1 GLU 362 HA 0.07 0.10 0.36 -0.75 4.29 4.07 3dliA1 GLU 362 HB2 0.15 0.04 0.06 -0.04 2.09 2.30 3dliA1 GLU 362 HB3 0.11 0.04 0.06 -0.04 1.99 2.15 3dliA1 GLU 362 HG2 0.07 -0.02 -0.31 -0.04 2.34 2.04 3dliA1 GLU 362 HG3 0.07 0.04 -0.01 -0.04 2.34 2.41 3dliA1 LEU 363 H 0.08 0.34 -0.35 -0.55 8.37 7.90 3dliA1 LEU 363 HA 0.06 0.01 0.38 -0.75 4.35 4.06 3dliA1 LEU 363 HB2 0.13 0.03 0.09 -0.04 1.64 1.85 3dliA1 LEU 363 HB3 0.09 0.14 0.11 -0.04 1.64 1.94 3dliA1 LEU 363 HG 0.05 0.03 -0.26 -0.04 1.64 1.43 3dliA1 LEU 363 HD13 0.13 -0.02 -0.07 -0.04 0.93 0.92 3dliA1 LEU 363 HD23 0.16 0.00 -0.09 -0.04 0.89 0.92 3dliA1 LEU 364 H 0.00 0.41 -0.11 -0.55 8.37 8.13 3dliA1 LEU 364 HA 0.04 0.05 0.42 -0.75 4.35 4.10 3dliA1 LEU 364 HB2 -0.07 0.10 -0.01 -0.04 1.64 1.62 3dliA1 LEU 364 HB3 0.01 0.01 0.02 -0.04 1.64 1.63 3dliA1 LEU 364 HG 0.02 0.19 0.11 -0.04 1.64 1.92 3dliA1 LEU 364 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 3dliA1 LEU 364 HD23 -0.00 -0.02 -0.09 -0.04 0.89 0.73 3dliA1 SER 365 H -0.11 0.32 -0.39 -0.55 8.46 7.73 3dliA1 SER 365 HA -0.09 0.08 0.44 -0.75 4.49 4.16 3dliA1 SER 365 HB2 -0.47 0.13 0.03 -0.04 3.95 3.60 3dliA1 SER 365 HB3 -0.06 0.03 0.10 -0.04 3.93 3.96 3dliA1 LEU 366 H 0.02 0.51 -0.17 -0.55 8.37 8.18 3dliA1 LEU 366 HA 0.02 0.05 0.37 -0.75 4.35 4.05 3dliA1 LEU 366 HB2 0.04 0.09 0.14 -0.04 1.64 1.86 3dliA1 LEU 366 HB3 0.02 -0.00 -0.08 -0.04 1.64 1.54 3dliA1 LEU 366 HG 0.03 0.17 0.09 -0.04 1.64 1.89 3dliA1 LEU 366 HD13 0.04 -0.05 -0.04 -0.04 0.93 0.84 3dliA1 LEU 366 HD23 0.02 0.00 -0.07 -0.04 0.89 0.80 3dliA1 CYS 367 H 0.07 0.37 -0.27 -0.55 8.50 8.12 3dliA1 CYS 367 HA 0.06 0.01 0.26 -0.75 4.58 4.17 3dliA1 CYS 367 HB2 0.15 0.07 0.08 -0.04 2.97 3.23 3dliA1 CYS 367 HB3 0.16 0.02 -0.13 -0.04 2.97 2.98 3dliA1 TYR 368 H 0.23 0.40 -0.38 -0.55 8.29 7.99 3dliA1 TYR 368 HA -0.12 0.05 0.30 -0.75 4.56 4.03 3dliA1 TYR 368 HB2 -0.03 0.01 0.10 -0.04 3.06 3.09 3dliA1 TYR 368 HB3 -0.11 0.10 0.13 -0.04 2.98 3.05 3dliA1 TYR 368 HD2 -1.15 -0.03 -0.11 -0.04 7.15 5.81 3dliA1 TYR 368 HE2 -0.46 -0.05 -0.12 -0.04 6.85 6.18 3dliA1 SER 369 H 0.06 0.37 -0.17 -0.55 8.46 8.17 3dliA1 SER 369 HA -0.13 0.03 0.44 -0.75 4.49 4.07 3dliA1 SER 369 HB2 -0.00 0.09 0.10 -0.04 3.95 4.09 3dliA1 SER 369 HB3 -0.02 -0.08 0.07 -0.04 3.93 3.86 3dliA1 LYS 370 H -0.03 0.49 -0.24 -0.55 8.42 8.09 3dliA1 LYS 370 HA -0.03 0.04 0.79 -0.75 4.32 4.38 3dliA1 LYS 370 HB2 0.02 -0.04 -0.03 -0.04 1.87 1.78 3dliA1 LYS 370 HB3 0.03 -0.08 0.11 -0.04 1.79 1.81 3dliA1 LYS 370 HG2 -0.01 0.24 -0.01 -0.04 1.46 1.64 3dliA1 LYS 370 HG3 -0.03 -0.03 -0.03 -0.04 1.46 1.33 3dliA1 LYS 370 HD2 -0.05 0.18 -0.42 -0.04 1.69 1.36 3dliA1 LYS 370 HD3 -0.03 -0.14 -0.43 -0.04 1.68 1.03 3dliA1 LYS 370 HE2 -0.02 -0.20 -0.09 -0.04 2.99 2.64 3dliA1 LYS 370 HE3 -0.06 0.49 0.08 -0.04 2.99 3.46 3dliA1 MET 371 H -0.15 0.33 -0.44 -0.55 8.47 7.66 3dliA1 MET 371 HA -0.05 0.10 0.56 -0.75 4.52 4.38 3dliA1 MET 371 HB2 -0.19 0.10 0.04 -0.04 2.15 2.06 3dliA1 MET 371 HB3 -0.12 0.08 -0.14 -0.04 2.03 1.80 3dliA1 MET 371 HG2 0.05 -0.07 -0.31 -0.04 2.63 2.27 3dliA1 MET 371 HG3 0.04 -0.05 -0.20 -0.04 2.56 2.31 3dliA1 MET 371 HE3 0.22 0.02 -0.45 -0.04 2.10 1.86 3dliA1 LYS 372 H -0.09 0.48 0.09 -0.55 8.42 8.34 3dliA1 LYS 372 HA -0.21 0.02 0.71 -0.75 4.32 4.09 3dliA1 LYS 372 HB2 -0.03 -0.16 0.14 -0.04 1.87 1.79 3dliA1 LYS 372 HB3 -0.05 0.28 -0.05 -0.04 1.79 1.93 3dliA1 LYS 372 HG2 -0.04 0.02 0.05 -0.04 1.46 1.45 3dliA1 LYS 372 HG3 -0.04 0.04 0.19 -0.04 1.46 1.61 3dliA1 LYS 372 HD2 -0.00 -0.07 -0.01 -0.04 1.69 1.57 3dliA1 LYS 372 HD3 -0.00 0.32 -0.29 -0.04 1.68 1.66 3dliA1 LYS 372 HE2 0.01 -0.04 0.04 -0.04 2.99 2.97 3dliA1 LYS 372 HE3 -0.00 -0.05 0.03 -0.04 2.99 2.93 3dliA1 TYR 373 H -0.02 0.07 0.14 -0.55 8.29 7.93 3dliA1 TYR 373 HA -0.13 -0.04 0.40 -0.75 4.56 4.03 3dliA1 TYR 373 HB2 -0.06 0.02 0.13 -0.04 3.06 3.11 3dliA1 TYR 373 HB3 -0.07 -0.04 0.10 -0.04 2.98 2.93 3dliA1 TYR 373 HD2 -0.08 -0.05 0.10 -0.04 7.15 7.08 3dliA1 TYR 373 HE2 -0.06 0.01 0.03 -0.04 6.85 6.80 3dliA1 SER 374 H 0.08 -0.00 0.23 -0.55 8.46 8.22 3dliA1 SER 374 HA -0.09 -0.10 0.38 -0.75 4.49 3.93 3dliA1 SER 374 HB2 -0.05 -0.02 0.19 -0.04 3.95 4.04 3dliA1 SER 374 HB3 0.00 -0.09 -0.03 -0.04 3.93 3.77 3dliA1 SER 375 H -0.08 0.05 -0.22 -0.55 8.46 7.66 3dliA1 SER 375 HA -0.04 0.16 0.78 -0.75 4.49 4.63 3dliA1 SER 375 HB2 -0.03 -0.03 -0.03 -0.04 3.95 3.82 3dliA1 SER 375 HB3 0.05 0.01 0.03 -0.04 3.93 3.98 3dliA1 TYR 376 H 0.13 0.22 0.30 -0.55 8.29 8.38 3dliA1 TYR 376 HA 0.02 0.43 1.24 -0.75 4.56 5.49 3dliA1 TYR 376 HB2 -0.28 0.07 0.17 -0.04 3.06 2.98 3dliA1 TYR 376 HB3 -0.23 -0.06 0.01 -0.04 2.98 2.67 3dliA1 TYR 376 HD2 -0.02 0.11 -0.04 -0.04 7.15 7.16 3dliA1 TYR 376 HE2 0.09 -0.01 -0.07 -0.04 6.85 6.82 3dliA1 ILE 377 H 0.03 0.52 0.35 -0.55 8.25 8.60 3dliA1 ILE 377 HA 0.06 0.22 1.04 -0.75 4.18 4.75 3dliA1 ILE 377 HB -0.03 0.06 -0.09 -0.04 1.89 1.79 3dliA1 ILE 377 HG12 -0.16 -0.06 -0.31 -0.04 1.49 0.92 3dliA1 ILE 377 HG13 -0.06 0.05 -0.03 -0.04 1.21 1.13 3dliA1 ILE 377 HG23 -0.56 0.01 -0.02 -0.04 0.93 0.32 3dliA1 ILE 377 HD13 -0.14 -0.02 -0.12 -0.04 0.88 0.55 3dliA1 VAL 378 H -0.01 0.69 0.35 -0.55 8.24 8.72 3dliA1 VAL 378 HA -0.21 0.32 1.11 -0.75 4.13 4.59 3dliA1 VAL 378 HB -0.15 -0.09 0.16 -0.04 2.12 2.00 3dliA1 VAL 378 HG13 -0.72 -0.02 -0.17 -0.04 0.97 0.02 3dliA1 VAL 378 HG23 -0.22 0.03 -0.20 -0.04 0.95 0.52 3dliA1 ILE 379 H -0.15 0.69 0.30 -0.55 8.25 8.54 3dliA1 ILE 379 HA -0.13 0.30 1.17 -0.75 4.18 4.76 3dliA1 ILE 379 HB -0.04 -0.04 0.19 -0.04 1.89 1.95 3dliA1 ILE 379 HG12 -0.08 0.01 -0.16 -0.04 1.49 1.22 3dliA1 ILE 379 HG13 -0.12 0.03 -0.28 -0.04 1.21 0.81 3dliA1 ILE 379 HG23 -0.02 -0.02 -0.05 -0.04 0.93 0.80 3dliA1 ILE 379 HD13 -0.06 -0.01 -0.08 -0.04 0.88 0.70 3dliA1 GLU 380 H -0.14 0.58 0.40 -0.55 8.60 8.90 3dliA1 GLU 380 HA -0.17 0.38 1.18 -0.75 4.29 4.93 3dliA1 GLU 380 HB2 -0.05 0.08 0.05 -0.04 2.09 2.13 3dliA1 GLU 380 HB3 -0.21 -0.04 0.07 -0.04 1.99 1.76 3dliA1 GLU 380 HG2 -0.07 -0.06 0.01 -0.04 2.34 2.17 3dliA1 GLU 380 HG3 0.26 -0.11 -0.23 -0.04 2.34 2.22 3dliA1 SER 381 H -0.59 0.64 0.37 -0.55 8.46 8.34 3dliA1 SER 381 HA -0.26 0.03 0.77 -0.75 4.49 4.27 3dliA1 SER 381 HB2 -0.18 -0.11 -0.17 -0.04 3.95 3.44 3dliA1 SER 381 HB3 -0.58 0.07 -0.05 -0.04 3.93 3.33 3dliA1 PRO 382 HA 0.01 0.19 0.65 -0.51 4.44 4.78 3dliA1 PRO 382 HB2 0.14 -0.03 0.02 -0.04 2.28 2.36 3dliA1 PRO 382 HB3 0.09 0.14 0.07 -0.04 2.02 2.29 3dliA1 PRO 382 HG2 -0.11 0.06 0.08 -0.04 2.03 2.01 3dliA1 PRO 382 HG3 -0.30 0.07 0.08 -0.04 2.03 1.84 3dliA1 PRO 382 HD2 -0.22 0.04 0.23 -0.04 3.68 3.68 3dliA1 PRO 382 HD3 -0.73 0.03 0.24 -0.04 3.65 3.15 3dliA1 ASN 383 H 0.17 0.71 0.17 -0.55 8.53 9.04 3dliA1 ASN 383 HA 0.35 0.13 0.64 -0.75 4.76 5.12 3dliA1 ASN 383 HB2 0.44 -0.02 -0.32 -0.04 2.88 2.93 3dliA1 ASN 383 HB3 0.24 0.14 -0.05 -0.04 2.79 3.08 3dliA1 ASN 383 HD21 0.00 -0.07 -0.15 -0.04 7.03 6.78 3dliA1 ASN 383 HD22 0.17 0.77 0.01 -0.04 7.74 8.66 3dliA1 PRO 384 HA -0.06 0.15 0.57 -0.51 4.44 4.59 3dliA1 PRO 384 HB2 -0.15 0.02 0.00 -0.04 2.28 2.11 3dliA1 PRO 384 HB3 -0.28 0.03 -0.03 -0.04 2.02 1.69 3dliA1 PRO 384 HG2 -0.23 -0.05 -0.12 -0.04 2.03 1.59 3dliA1 PRO 384 HG3 -0.14 -0.01 -0.37 -0.04 2.03 1.47 3dliA1 PRO 384 HD2 -0.03 0.01 0.25 -0.04 3.68 3.87 3dliA1 PRO 384 HD3 0.06 0.54 0.21 -0.04 3.65 4.43 3dliA1 THR 385 H -0.05 0.11 -0.25 -0.55 8.28 7.55 3dliA1 THR 385 HA -0.07 0.14 0.58 -0.75 4.39 4.29 3dliA1 THR 385 HB -0.08 0.01 0.15 -0.04 4.32 4.36 3dliA1 THR 385 HG23 -0.38 -0.02 0.01 -0.04 1.22 0.79 3dliA1 SER 386 H -0.00 0.19 -0.54 -0.55 8.46 7.56 3dliA1 SER 386 HA -0.05 0.33 0.76 -0.75 4.49 4.78 3dliA1 SER 386 HB2 -0.03 0.09 -0.15 -0.04 3.95 3.83 3dliA1 SER 386 HB3 0.06 0.06 -0.04 -0.04 3.93 3.96 3dliA1 LEU 387 H -0.07 0.70 0.28 -0.55 8.37 8.74 3dliA1 LEU 387 HA -0.02 0.02 0.36 -0.75 4.35 3.95 3dliA1 LEU 387 HB2 -0.08 0.04 0.19 -0.04 1.64 1.76 3dliA1 LEU 387 HB3 -0.16 0.05 0.28 -0.04 1.64 1.77 3dliA1 LEU 387 HG -0.05 0.00 -0.19 -0.04 1.64 1.37 3dliA1 LEU 387 HD13 -0.01 -0.02 0.06 -0.04 0.93 0.92 3dliA1 LEU 387 HD23 -0.08 -0.00 0.01 -0.04 0.89 0.78 3dliA1 TYR 388 H 0.03 0.45 -0.05 -0.55 8.29 8.18 3dliA1 TYR 388 HA 0.01 0.02 0.45 -0.75 4.56 4.29 3dliA1 TYR 388 HB2 -0.01 0.23 0.27 -0.04 3.06 3.52 3dliA1 TYR 388 HB3 0.06 -0.04 0.09 -0.04 2.98 3.05 3dliA1 TYR 388 HD2 0.20 0.03 -0.07 -0.04 7.15 7.26 3dliA1 TYR 388 HE2 0.13 0.00 -0.02 -0.04 6.85 6.92 3dliA1 SER 389 H 0.19 0.19 -0.16 -0.55 8.46 8.13 3dliA1 SER 389 HA 0.09 0.01 0.45 -0.75 4.49 4.28 3dliA1 SER 389 HB2 0.10 0.48 0.14 -0.04 3.95 4.63 3dliA1 SER 389 HB3 0.15 -0.04 0.19 -0.04 3.93 4.19 3dliA1 LEU 390 H 0.04 0.56 -0.05 -0.55 8.37 8.38 3dliA1 LEU 390 HA -0.02 -0.04 0.36 -0.75 4.35 3.89 3dliA1 LEU 390 HB2 -0.01 0.08 0.06 -0.04 1.64 1.73 3dliA1 LEU 390 HB3 0.03 0.07 0.13 -0.04 1.64 1.83 3dliA1 LEU 390 HG 0.15 -0.01 -0.20 -0.04 1.64 1.54 3dliA1 LEU 390 HD13 -0.06 -0.02 0.07 -0.04 0.93 0.88 3dliA1 LEU 390 HD23 0.02 0.02 -0.01 -0.04 0.89 0.88 3dliA1 ILE 391 H 0.02 0.63 -0.19 -0.55 8.25 8.17 3dliA1 ILE 391 HA 0.20 -0.01 0.43 -0.75 4.18 4.05 3dliA1 ILE 391 HB -0.09 0.21 0.20 -0.04 1.89 2.18 3dliA1 ILE 391 HG12 0.03 -0.08 0.05 -0.04 1.49 1.46 3dliA1 ILE 391 HG13 0.02 0.18 0.13 -0.04 1.21 1.50 3dliA1 ILE 391 HG23 -0.00 -0.03 -0.08 -0.04 0.93 0.77 3dliA1 ILE 391 HD13 -0.01 -0.03 -0.02 -0.04 0.88 0.78 3dliA1 ASN 392 H -0.05 0.40 -0.13 -0.55 8.53 8.20 3dliA1 ASN 392 HA -0.04 0.01 0.45 -0.75 4.76 4.43 3dliA1 ASN 392 HB2 -0.03 0.08 0.18 -0.04 2.88 3.08 3dliA1 ASN 392 HB3 -0.03 -0.06 0.14 -0.04 2.79 2.80 3dliA1 ASN 392 HD21 -0.88 -0.09 0.00 -0.04 7.03 6.02 3dliA1 ASN 392 HD22 -0.35 -0.02 -0.06 -0.04 7.74 7.27 3dliA1 PHE 393 H 0.09 0.45 -0.51 -0.55 8.34 7.81 3dliA1 PHE 393 HA -0.02 -0.04 0.43 -0.75 4.62 4.24 3dliA1 PHE 393 HB2 -0.18 -0.01 0.03 -0.04 3.15 2.96 3dliA1 PHE 393 HB3 -0.51 0.24 0.10 -0.04 3.06 2.84 3dliA1 PHE 393 HD2 -0.57 0.03 -0.15 -0.04 7.28 6.55 3dliA1 PHE 393 HE2 -0.39 0.05 -0.24 -0.04 7.38 6.75 3dliA1 PHE 393 HZ -0.40 0.07 -0.35 -0.04 7.32 6.60 3dliA1 TYR 394 H 0.02 0.43 -0.30 -0.55 8.29 7.88 3dliA1 TYR 394 HA 0.00 0.17 0.47 -0.75 4.56 4.45 3dliA1 TYR 394 HB2 0.02 0.16 0.10 -0.04 3.06 3.30 3dliA1 TYR 394 HB3 0.01 -0.07 0.09 -0.04 2.98 2.98 3dliA1 TYR 394 HD2 0.08 0.07 0.07 -0.04 7.15 7.33 3dliA1 TYR 394 HE2 0.09 -0.01 -0.03 -0.04 6.85 6.87 3dliA1 ILE 395 H -0.10 0.38 -0.46 -0.55 8.25 7.51 3dliA1 ILE 395 HA -0.11 0.04 0.43 -0.75 4.18 3.78 3dliA1 ILE 395 HB -0.30 0.12 0.11 -0.04 1.89 1.77 3dliA1 ILE 395 HG12 -0.18 -0.05 0.02 -0.04 1.49 1.23 3dliA1 ILE 395 HG13 -0.10 0.01 0.05 -0.04 1.21 1.13 3dliA1 ILE 395 HG23 -1.02 -0.03 -0.08 -0.04 0.93 -0.25 3dliA1 ILE 395 HD13 -0.17 0.00 0.06 -0.04 0.88 0.73 3dliA1 ASP 396 H -0.31 0.26 -0.18 -0.55 8.40 7.63 3dliA1 ASP 396 HA -0.07 0.08 0.66 -0.75 4.63 4.54 3dliA1 ASP 396 HB2 -0.18 0.02 0.04 -0.04 2.71 2.55 3dliA1 ASP 396 HB3 -1.32 0.10 0.14 -0.04 2.70 1.58 3dliA1 PRO 397 HA -0.04 0.21 0.42 -0.51 4.44 4.52 3dliA1 PRO 397 HB2 -0.05 -0.06 -0.00 -0.04 2.28 2.12 3dliA1 PRO 397 HB3 -0.03 0.04 0.10 -0.04 2.02 2.08 3dliA1 PRO 397 HG2 -0.08 -0.05 0.10 -0.04 2.03 1.96 3dliA1 PRO 397 HG3 -0.05 0.17 0.06 -0.04 2.03 2.17 3dliA1 PRO 397 HD2 -0.33 -0.07 0.21 -0.04 3.68 3.45 3dliA1 PRO 397 HD3 -0.21 0.41 0.46 -0.04 3.65 4.26 3dliA1 THR 398 H -0.10 0.04 -0.22 -0.55 8.28 7.45 3dliA1 THR 398 HA 0.01 0.11 0.49 -0.75 4.39 4.24 3dliA1 THR 398 HB 0.02 -0.01 0.12 -0.04 4.32 4.40 3dliA1 THR 398 HG23 -0.03 -0.02 0.01 -0.04 1.22 1.14 3dliA1 HIS 399 H -0.10 0.24 -0.65 -0.55 8.41 7.35 3dliA1 HIS 399 HA -0.37 -0.04 0.33 -0.75 4.63 3.80 3dliA1 HIS 399 HB2 -0.48 0.41 0.14 -0.04 3.26 3.30 3dliA1 HIS 399 HB3 -0.80 -0.00 -0.15 -0.04 3.20 2.21 3dliA1 HIS 399 HD2 -1.02 -0.05 -0.27 -0.04 6.97 5.58 3dliA1 HIS 399 HE1 -0.41 -0.03 0.03 -0.04 7.75 7.30 3dliA1 LYS 400 H -0.02 0.53 0.18 -0.55 8.42 8.56 3dliA1 LYS 400 HA 0.06 0.10 0.63 -0.75 4.32 4.36 3dliA1 LYS 400 HB2 0.00 0.26 0.16 -0.04 1.87 2.25 3dliA1 LYS 400 HB3 0.03 -0.21 0.21 -0.04 1.79 1.78 3dliA1 LYS 400 HG2 -0.01 -0.06 -0.43 -0.04 1.46 0.91 3dliA1 LYS 400 HG3 0.02 -0.09 -0.06 -0.04 1.46 1.29 3dliA1 LYS 400 HD2 0.02 0.12 -0.44 -0.04 1.69 1.35 3dliA1 LYS 400 HD3 -0.00 0.04 -0.22 -0.04 1.68 1.45 3dliA1 LYS 400 HE2 0.01 -0.07 -0.08 -0.04 2.99 2.81 3dliA1 LYS 400 HE3 0.00 0.04 -0.04 -0.04 2.99 2.95 3dliA1 LYS 401 H 0.05 0.15 0.19 -0.55 8.42 8.25 3dliA1 LYS 401 HA 0.08 0.22 0.82 -0.75 4.32 4.69 3dliA1 LYS 401 HB2 -0.01 -0.04 0.07 -0.04 1.87 1.86 3dliA1 LYS 401 HB3 -0.02 0.04 0.11 -0.04 1.79 1.88 3dliA1 LYS 401 HG2 0.05 0.08 -0.05 -0.04 1.46 1.50 3dliA1 LYS 401 HG3 0.04 -0.09 -0.09 -0.04 1.46 1.27 3dliA1 LYS 401 HD2 0.01 -0.05 0.00 -0.04 1.69 1.62 3dliA1 LYS 401 HD3 0.00 -0.03 0.02 -0.04 1.68 1.64 3dliA1 LYS 401 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 3dliA1 LYS 401 HE3 -0.00 -0.04 0.00 -0.04 2.99 2.91 3dliA1 PRO 402 HA -1.20 0.04 0.41 -0.51 4.44 3.18 3dliA1 PRO 402 HB2 -0.31 -0.05 -0.03 -0.04 2.28 1.86 3dliA1 PRO 402 HB3 -0.67 0.04 0.02 -0.04 2.02 1.37 3dliA1 PRO 402 HG2 -0.30 0.04 0.05 -0.04 2.03 1.79 3dliA1 PRO 402 HG3 -1.19 0.11 0.02 -0.04 2.03 0.93 3dliA1 PRO 402 HD2 -0.14 0.05 0.18 -0.04 3.68 3.73 3dliA1 PRO 402 HD3 -0.11 0.22 0.19 -0.04 3.65 3.90 3dliA1 VAL 403 H -0.22 0.19 0.11 -0.55 8.24 7.77 3dliA1 VAL 403 HA -0.02 0.16 0.91 -0.75 4.13 4.42 3dliA1 VAL 403 HB 0.03 -0.04 0.09 -0.04 2.12 2.16 3dliA1 VAL 403 HG13 0.07 -0.00 -0.15 -0.04 0.97 0.85 3dliA1 VAL 403 HG23 -0.03 -0.00 -0.20 -0.04 0.95 0.67 3dliA1 HIS 404 H 0.08 0.17 0.05 -0.55 8.41 8.16 3dliA1 HIS 404 HA -0.10 0.18 0.46 -0.75 4.63 4.43 3dliA1 HIS 404 HB2 -0.07 0.12 0.05 -0.04 3.26 3.32 3dliA1 HIS 404 HB3 -0.06 -0.15 0.05 -0.04 3.20 3.00 3dliA1 HIS 404 HD2 -0.06 0.08 -0.05 -0.04 6.97 6.90 3dliA1 HIS 404 HE1 -0.04 0.04 0.02 -0.04 7.75 7.73 3dliA1 PRO 405 HA -0.29 0.11 0.42 -0.51 4.44 4.17 3dliA1 PRO 405 HB2 -0.25 0.01 0.05 -0.04 2.28 2.04 3dliA1 PRO 405 HB3 -0.64 0.06 0.02 -0.04 2.02 1.42 3dliA1 PRO 405 HG2 -0.61 0.07 0.05 -0.04 2.03 1.49 3dliA1 PRO 405 HG3 -2.22 0.13 0.03 -0.04 2.03 -0.07 3dliA1 PRO 405 HD2 -0.97 0.07 0.20 -0.04 3.68 2.93 3dliA1 PRO 405 HD3 -0.58 0.22 0.25 -0.04 3.65 3.51 3dliA1 GLU 406 H 0.50 0.18 -0.12 -0.55 8.60 8.61 3dliA1 GLU 406 HA 0.07 0.10 0.36 -0.75 4.29 4.07 3dliA1 GLU 406 HB2 -0.16 -0.01 0.01 -0.04 2.09 1.89 3dliA1 GLU 406 HB3 -0.04 0.05 -0.02 -0.04 1.99 1.94 3dliA1 GLU 406 HG2 0.16 -0.05 0.01 -0.04 2.34 2.42 3dliA1 GLU 406 HG3 0.13 0.05 0.01 -0.04 2.34 2.49 3dliA1 THR 407 H 0.09 0.18 -0.44 -0.55 8.28 7.56 3dliA1 THR 407 HA 0.05 0.11 0.50 -0.75 4.39 4.29 3dliA1 THR 407 HB -0.03 -0.01 0.05 -0.04 4.32 4.29 3dliA1 THR 407 HG23 0.07 0.08 -0.00 -0.04 1.22 1.32 3dliA1 LEU 408 H 0.07 0.33 -0.24 -0.55 8.37 7.99 3dliA1 LEU 408 HA 0.08 0.03 0.41 -0.75 4.35 4.10 3dliA1 LEU 408 HB2 0.07 0.17 0.14 -0.04 1.64 1.97 3dliA1 LEU 408 HB3 0.04 -0.01 -0.06 -0.04 1.64 1.58 3dliA1 LEU 408 HG 0.10 0.09 -0.06 -0.04 1.64 1.72 3dliA1 LEU 408 HD13 0.18 -0.01 -0.08 -0.04 0.93 0.97 3dliA1 LEU 408 HD23 0.06 -0.02 -0.06 -0.04 0.89 0.83 3dliA1 LYS 409 H 0.06 0.49 -0.09 -0.55 8.42 8.33 3dliA1 LYS 409 HA 0.03 0.04 0.29 -0.75 4.32 3.93 3dliA1 LYS 409 HB2 0.03 0.01 -0.01 -0.04 1.87 1.86 3dliA1 LYS 409 HB3 0.09 0.04 0.05 -0.04 1.79 1.93 3dliA1 LYS 409 HG2 0.06 0.01 -0.24 -0.04 1.46 1.25 3dliA1 LYS 409 HG3 0.04 0.01 -0.10 -0.04 1.46 1.37 3dliA1 LYS 409 HD2 0.05 -0.04 -0.09 -0.04 1.69 1.57 3dliA1 LYS 409 HD3 0.08 -0.01 -0.08 -0.04 1.68 1.62 3dliA1 LYS 409 HE2 0.05 0.00 -0.08 -0.04 2.99 2.93 3dliA1 LYS 409 HE3 0.04 0.09 -0.07 -0.04 2.99 3.01 3dliA1 PHE 410 H 0.22 0.38 -0.36 -0.55 8.34 8.02 3dliA1 PHE 410 HA 0.05 0.05 0.36 -0.75 4.62 4.33 3dliA1 PHE 410 HB2 0.01 0.09 0.13 -0.04 3.15 3.33 3dliA1 PHE 410 HB3 0.02 0.05 0.14 -0.04 3.06 3.22 3dliA1 PHE 410 HD2 0.00 0.00 -0.08 -0.04 7.28 7.16 3dliA1 PHE 410 HE2 -0.07 -0.01 -0.04 -0.04 7.38 7.23 3dliA1 PHE 410 HZ -0.02 0.00 -0.02 -0.04 7.32 7.24 3dliA1 ILE 411 H 0.22 0.51 -0.09 -0.55 8.25 8.34 3dliA1 ILE 411 HA 0.15 0.03 0.41 -0.75 4.18 4.02 3dliA1 ILE 411 HB 0.11 0.08 0.17 -0.04 1.89 2.21 3dliA1 ILE 411 HG12 0.36 -0.04 0.03 -0.04 1.49 1.80 3dliA1 ILE 411 HG13 0.27 0.11 0.10 -0.04 1.21 1.64 3dliA1 ILE 411 HG23 0.02 -0.01 -0.17 -0.04 0.93 0.74 3dliA1 ILE 411 HD13 0.18 -0.03 -0.10 -0.04 0.88 0.90 3dliA1 LEU 412 H 0.04 0.50 -0.07 -0.55 8.37 8.29 3dliA1 LEU 412 HA 0.14 0.03 0.36 -0.75 4.35 4.13 3dliA1 LEU 412 HB2 -0.10 -0.00 0.00 -0.04 1.64 1.50 3dliA1 LEU 412 HB3 -0.12 -0.05 0.03 -0.04 1.64 1.47 3dliA1 LEU 412 HG -0.02 0.51 0.12 -0.04 1.64 2.21 3dliA1 LEU 412 HD13 -0.04 0.00 -0.19 -0.04 0.93 0.67 3dliA1 LEU 412 HD23 -0.20 -0.05 -0.14 -0.04 0.89 0.46 3dliA1 GLU 413 H 0.01 0.37 -0.46 -0.55 8.60 7.98 3dliA1 GLU 413 HA 0.04 0.20 0.46 -0.75 4.29 4.24 3dliA1 GLU 413 HB2 -0.01 0.41 0.20 -0.04 2.09 2.65 3dliA1 GLU 413 HB3 -0.11 -0.01 0.06 -0.04 1.99 1.90 3dliA1 GLU 413 HG2 -0.02 -0.04 -0.00 -0.04 2.34 2.24 3dliA1 GLU 413 HG3 0.02 0.04 0.07 -0.04 2.34 2.43 3dliA1 TYR 414 H -0.04 0.51 -0.08 -0.55 8.29 8.12 3dliA1 TYR 414 HA -0.17 -0.01 0.39 -0.75 4.56 4.01 3dliA1 TYR 414 HB2 -0.47 -0.00 0.15 -0.04 3.06 2.70 3dliA1 TYR 414 HB3 -0.10 0.25 0.25 -0.04 2.98 3.34 3dliA1 TYR 414 HD2 0.02 0.01 -0.09 -0.04 7.15 7.06 3dliA1 TYR 414 HE2 0.16 -0.04 -0.03 -0.04 6.85 6.90 3dliA1 LEU 415 H 0.01 0.29 -0.27 -0.55 8.37 7.85 3dliA1 LEU 415 HA -0.25 0.03 0.48 -0.75 4.35 3.85 3dliA1 LEU 415 HB2 -0.03 0.03 0.06 -0.04 1.64 1.67 3dliA1 LEU 415 HB3 -0.35 -0.02 0.06 -0.04 1.64 1.29 3dliA1 LEU 415 HG -0.02 0.22 -0.08 -0.04 1.64 1.71 3dliA1 LEU 415 HD13 -0.06 -0.00 -0.33 -0.04 0.93 0.49 3dliA1 LEU 415 HD23 -0.37 -0.02 -0.04 -0.04 0.89 0.42 3dliA1 GLY 416 H -0.21 0.37 -0.42 -0.55 8.43 7.63 3dliA1 GLY 416 HA2 -0.25 -0.02 0.29 -0.51 4.01 3.52 3dliA1 GLY 416 HA3 -0.69 0.13 0.90 -0.51 4.01 3.84 3dliA1 PHE 417 H -0.10 0.22 0.09 -0.55 8.34 8.00 3dliA1 PHE 417 HA 0.11 0.13 0.48 -0.75 4.62 4.59 3dliA1 PHE 417 HB2 -0.01 0.04 -0.08 -0.04 3.15 3.06 3dliA1 PHE 417 HB3 0.03 -0.06 0.02 -0.04 3.06 3.01 3dliA1 PHE 417 HD2 0.01 0.13 -0.05 -0.04 7.28 7.32 3dliA1 PHE 417 HE2 0.06 0.08 -0.16 -0.04 7.38 7.32 3dliA1 PHE 417 HZ 0.10 -0.03 -0.27 -0.04 7.32 7.08 3dliA1 ARG 418 H 0.20 0.41 0.33 -0.55 8.46 8.84 3dliA1 ARG 418 HA 0.08 0.20 0.88 -0.75 4.34 4.74 3dliA1 ARG 418 HB2 0.05 0.15 -0.01 -0.04 1.90 2.05 3dliA1 ARG 418 HB3 0.07 -0.01 0.03 -0.04 1.80 1.85 3dliA1 ARG 418 HG2 0.04 0.03 0.06 -0.04 1.67 1.76 3dliA1 ARG 418 HG3 0.06 -0.07 0.14 -0.04 1.67 1.76 3dliA1 ARG 418 HD2 0.04 0.01 0.09 -0.04 3.22 3.32 3dliA1 ARG 418 HD3 0.05 -0.07 0.22 -0.04 3.22 3.38 3dliA1 ASP 419 H 0.06 0.18 0.15 -0.55 8.40 8.25 3dliA1 ASP 419 HA 0.08 0.02 0.33 -0.75 4.63 4.31 3dliA1 ASP 419 HB2 0.12 0.12 -0.17 -0.04 2.71 2.74 3dliA1 ASP 419 HB3 0.14 0.02 0.11 -0.04 2.70 2.93 3dliA1 VAL 420 H 0.07 -0.06 -0.87 -0.55 8.24 6.84 3dliA1 VAL 420 HA 0.03 0.33 0.52 -0.75 4.13 4.25 3dliA1 VAL 420 HB 0.04 -0.06 0.04 -0.04 2.12 2.10 3dliA1 VAL 420 HG13 0.01 -0.02 -0.19 -0.04 0.97 0.74 3dliA1 VAL 420 HG23 0.06 -0.01 -0.18 -0.04 0.95 0.77 3dliA1 LYS 421 H 0.02 0.52 0.49 -0.55 8.42 8.90 3dliA1 LYS 421 HA 0.04 0.09 0.87 -0.75 4.32 4.55 3dliA1 LYS 421 HB2 0.07 0.18 -0.01 -0.04 1.87 2.06 3dliA1 LYS 421 HB3 0.05 -0.05 0.14 -0.04 1.79 1.89 3dliA1 LYS 421 HG2 0.05 -0.02 -0.14 -0.04 1.46 1.31 3dliA1 LYS 421 HG3 0.05 -0.02 0.06 -0.04 1.46 1.52 3dliA1 LYS 421 HD2 0.09 0.04 -0.02 -0.04 1.69 1.76 3dliA1 LYS 421 HD3 0.10 -0.03 -0.07 -0.04 1.68 1.64 3dliA1 LYS 421 HE2 0.06 -0.01 -0.01 -0.04 2.99 3.00 3dliA1 LYS 421 HE3 0.08 -0.01 -0.02 -0.04 2.99 2.99 3dliA1 ILE 422 H 0.02 0.19 0.17 -0.55 8.25 8.08 3dliA1 ILE 422 HA -0.04 0.27 1.22 -0.75 4.18 4.87 3dliA1 ILE 422 HB -0.03 -0.01 0.13 -0.04 1.89 1.93 3dliA1 ILE 422 HG12 -0.05 0.06 -0.17 -0.04 1.49 1.29 3dliA1 ILE 422 HG13 -0.01 -0.02 -0.29 -0.04 1.21 0.85 3dliA1 ILE 422 HG23 -0.41 -0.01 -0.16 -0.04 0.93 0.30 3dliA1 ILE 422 HD13 -0.06 -0.02 -0.15 -0.04 0.88 0.61 3dliA1 GLU 423 H -0.03 0.79 0.39 -0.55 8.60 9.20 3dliA1 GLU 423 HA -0.10 0.17 1.06 -0.75 4.29 4.67 3dliA1 GLU 423 HB2 0.29 -0.04 0.03 -0.04 2.09 2.33 3dliA1 GLU 423 HB3 -0.13 0.03 0.05 -0.04 1.99 1.89 3dliA1 GLU 423 HG2 0.07 -0.01 -0.35 -0.04 2.34 2.01 3dliA1 GLU 423 HG3 0.14 0.08 -0.08 -0.04 2.34 2.44 3dliA1 PHE 424 H -0.14 0.18 0.21 -0.55 8.34 8.04 3dliA1 PHE 424 HA -0.06 0.21 1.11 -0.75 4.62 5.13 3dliA1 PHE 424 HB2 -0.15 -0.04 0.14 -0.04 3.15 3.06 3dliA1 PHE 424 HB3 -0.06 0.07 0.07 -0.04 3.06 3.10 3dliA1 PHE 424 HD2 -0.01 0.10 -0.00 -0.04 7.28 7.33 3dliA1 PHE 424 HE2 -0.08 -0.03 -0.06 -0.04 7.38 7.18 3dliA1 PHE 424 HZ -0.15 -0.06 -0.04 -0.04 7.32 7.03 3dliA1 PHE 425 H 0.25 0.58 0.10 -0.55 8.34 8.72 3dliA1 PHE 425 HA 0.12 0.18 0.79 -0.75 4.62 4.95 3dliA1 PHE 425 HB2 0.11 -0.01 -0.16 -0.04 3.15 3.04 3dliA1 PHE 425 HB3 0.07 -0.09 0.08 -0.04 3.06 3.07 3dliA1 PHE 425 HD2 0.08 -0.04 -0.18 -0.04 7.28 7.09 3dliA1 PHE 425 HE2 0.08 0.01 -0.12 -0.04 7.38 7.31 3dliA1 PHE 425 HZ 0.05 0.02 -0.11 -0.04 7.32 7.24 3dliA1 GLU 426 H 0.28 0.15 0.11 -0.55 8.60 8.58 3dliA1 GLU 426 HA 0.13 0.04 0.40 -0.75 4.29 4.11 3dliA1 GLU 426 HB2 0.19 -0.00 -0.09 -0.04 2.09 2.14 3dliA1 GLU 426 HB3 0.14 0.07 0.12 -0.04 1.99 2.28 3dliA1 GLU 426 HG2 0.12 0.06 -0.04 -0.04 2.34 2.44 3dliA1 GLU 426 HG3 0.10 0.03 0.03 -0.04 2.34 2.47 3dliA1 GLU 427 H 0.08 0.06 0.05 -0.55 8.60 8.25 3dliA1 GLU 427 HA 0.07 0.13 0.71 -0.75 4.29 4.45 3dliA1 GLU 427 HB2 0.04 -0.06 -0.03 -0.04 2.09 2.00 3dliA1 GLU 427 HB3 0.03 0.01 -0.01 -0.04 1.99 1.98 3dliA1 GLU 427 HG2 0.00 0.17 0.03 -0.04 2.34 2.51 3dliA1 GLU 427 HG3 0.02 0.02 -0.16 -0.04 2.34 2.18 3dliA1 CYS 428 H -0.00 0.30 0.02 -0.55 8.50 8.27 3dliA1 CYS 428 HA -0.11 0.01 0.46 -0.75 4.58 4.19 3dliA1 CYS 428 HB2 -0.07 0.13 0.10 -0.04 2.97 3.10 3dliA1 CYS 428 HB3 -0.27 -0.05 0.07 -0.04 2.97 2.68 3dliA1 GLU 429 H -0.10 0.08 0.17 -0.55 8.60 8.21 3dliA1 GLU 429 HA -0.03 0.15 0.57 -0.75 4.29 4.21 3dliA1 GLU 429 HB2 -0.03 -0.06 0.13 -0.04 2.09 2.09 3dliA1 GLU 429 HB3 -0.02 0.09 0.12 -0.04 1.99 2.14 3dliA1 GLU 429 HG2 -0.06 0.03 0.12 -0.04 2.34 2.40 3dliA1 GLU 429 HG3 -0.06 -0.16 -0.07 -0.04 2.34 2.00 3dliA1 GLU 430 H -0.04 0.14 0.15 -0.55 8.60 8.30 3dliA1 GLU 430 HA -0.07 0.11 0.36 -0.75 4.29 3.94 3dliA1 GLU 430 HB2 -0.03 0.03 0.13 -0.04 2.09 2.18 3dliA1 GLU 430 HB3 -0.04 -0.09 0.15 -0.04 1.99 1.97 3dliA1 GLU 430 HG2 -0.05 0.11 -0.48 -0.04 2.34 1.88 3dliA1 GLU 430 HG3 -0.03 0.01 -0.05 -0.04 2.34 2.23 3dliA1 LEU 431 H -0.06 0.01 -0.16 -0.55 8.37 7.62 3dliA1 LEU 431 HA -0.07 0.07 0.32 -0.75 4.35 3.91 3dliA1 LEU 431 HB2 -0.05 -0.09 0.04 -0.04 1.64 1.50 3dliA1 LEU 431 HB3 -0.05 0.06 -0.10 -0.04 1.64 1.51 3dliA1 LEU 431 HG -0.03 0.02 0.01 -0.04 1.64 1.61 3dliA1 LEU 431 HD13 -0.04 -0.00 -0.00 -0.04 0.93 0.85 3dliA1 LEU 431 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.82 3dliA1 THR 432 H -0.16 0.22 -0.38 -0.55 8.28 7.42 3dliA1 THR 432 HA -0.26 0.04 0.51 -0.75 4.39 3.93 3dliA1 THR 432 HB -0.32 0.08 0.06 -0.04 4.32 4.10 3dliA1 THR 432 HG23 -0.44 -0.01 -0.04 -0.04 1.22 0.68 3dliA1 LYS 433 H -0.27 0.24 -0.07 -0.55 8.42 7.76 3dliA1 LYS 433 HA -0.57 -0.05 0.40 -0.75 4.32 3.34 3dliA1 LYS 433 HB2 -0.13 0.07 0.05 -0.04 1.87 1.82 3dliA1 LYS 433 HB3 -0.08 0.04 0.08 -0.04 1.79 1.79 3dliA1 LYS 433 HG2 -0.00 0.03 0.07 -0.04 1.46 1.52 3dliA1 LYS 433 HG3 -0.12 -0.02 -0.10 -0.04 1.46 1.18 3dliA1 LYS 433 HD2 -0.05 -0.07 -0.11 -0.04 1.69 1.42 3dliA1 LYS 433 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.57 3dliA1 LYS 433 HE2 0.01 0.07 0.02 -0.04 2.99 3.05 3dliA1 LYS 433 HE3 -0.01 0.07 0.00 -0.04 2.99 3.01 3dliA1 LEU 434 H -0.05 0.01 0.16 -0.55 8.37 7.93 3dliA1 LEU 434 HA -0.08 0.12 0.55 -0.75 4.35 4.18 3dliA1 LEU 434 HB2 0.02 -0.03 0.01 -0.04 1.64 1.61 3dliA1 LEU 434 HB3 0.01 0.01 0.11 -0.04 1.64 1.73 3dliA1 LEU 434 HG 0.18 -0.04 0.04 -0.04 1.64 1.78 3dliA1 LEU 434 HD13 0.07 -0.01 0.03 -0.04 0.93 0.97 3dliA1 LEU 434 HD23 0.09 0.02 -0.01 -0.04 0.89 0.95 3dliA1 ALA 435 H -0.03 0.10 0.15 -0.55 8.40 8.07 3dliA1 ALA 435 HA -0.03 0.14 0.73 -0.75 4.34 4.42 3dliA1 ALA 435 HB3 -0.02 0.02 0.04 -0.04 1.41 1.40 3dliA1 LYS 436 H -0.01 0.11 0.13 -0.55 8.42 8.09 3dliA1 LYS 436 HA -0.00 0.11 0.66 -0.75 4.32 4.34 3dliA1 LYS 436 HB2 -0.01 -0.02 0.06 -0.04 1.87 1.87 3dliA1 LYS 436 HB3 -0.00 0.03 0.07 -0.04 1.79 1.84 3dliA1 LYS 436 HG2 -0.00 0.01 0.00 -0.04 1.46 1.43 3dliA1 LYS 436 HG3 -0.01 0.03 -0.08 -0.04 1.46 1.36 3dliA1 LYS 436 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.63 3dliA1 LYS 436 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.63 3dliA1 LYS 436 HE2 -0.00 0.03 -0.05 -0.04 2.99 2.93 3dliA1 LYS 436 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 3dliA1 ILE 437 H -0.00 0.12 0.15 -0.55 8.25 7.97 3dliA1 ILE 437 HA -0.00 0.21 0.98 -0.75 4.18 4.61 3dliA1 ILE 437 HB -0.00 -0.03 0.07 -0.04 1.89 1.89 3dliA1 ILE 437 HG12 0.00 -0.02 -0.03 -0.04 1.49 1.40 3dliA1 ILE 437 HG13 -0.00 0.03 0.00 -0.04 1.21 1.19 3dliA1 ILE 437 HG23 -0.00 -0.00 -0.18 -0.04 0.93 0.70 3dliA1 ILE 437 HD13 -0.00 -0.00 -0.31 -0.04 0.88 0.52 3dliA1 ASP 438 H -0.00 0.23 0.22 -0.55 8.40 8.30 3dliA1 ASP 438 HA -0.00 0.19 0.80 -0.75 4.63 4.87 3dliA1 ASP 438 HB2 -0.00 -0.01 -0.02 -0.04 2.71 2.64 3dliA1 ASP 438 HB3 -0.00 -0.04 0.08 -0.04 2.70 2.70 3dliA1 SER 439 H -0.00 0.31 0.15 -0.55 8.46 8.37 3dliA1 SER 439 HA -0.00 0.05 0.40 -0.75 4.49 4.18 3dliA1 SER 439 HB2 -0.00 0.37 0.22 -0.04 3.95 4.50 3dliA1 SER 439 HB3 -0.00 0.05 -0.13 -0.04 3.93 3.81 3dliA1 ASN 440 H -0.00 0.16 0.17 -0.55 8.53 8.32 3dliA1 ASN 440 HA -0.00 0.26 0.90 -0.75 4.76 5.16 3dliA1 ASN 440 HB2 -0.00 0.05 0.16 -0.04 2.88 3.05 3dliA1 ASN 440 HB3 -0.00 0.05 0.06 -0.04 2.79 2.86 3dliA1 ASN 440 HD21 -0.00 0.03 -0.01 -0.04 7.03 7.01 3dliA1 ASN 440 HD22 -0.00 0.04 -0.02 -0.04 7.74 7.71 3dliA1 THR 441 H -0.00 -0.14 0.06 -0.55 8.28 7.65 3dliA1 THR 441 HA 0.00 0.27 0.92 -0.75 4.39 4.83 3dliA1 THR 441 HB 0.00 0.04 0.02 -0.04 4.32 4.34 3dliA1 THR 441 HG23 -0.00 0.00 -0.09 -0.04 1.22 1.09 3dliA1 VAL 442 H 0.00 -0.09 0.00 -0.55 8.24 7.60 3dliA1 VAL 442 HA 0.00 0.16 0.72 -0.75 4.13 4.25 3dliA1 VAL 442 HB 0.00 -0.02 0.00 -0.04 2.12 2.07 3dliA1 VAL 442 HG13 0.00 0.03 -0.16 -0.04 0.97 0.80 3dliA1 VAL 442 HG23 0.00 0.01 -0.03 -0.04 0.95 0.89 3dliA1 SER 443 H 0.00 0.16 0.11 -0.55 8.46 8.19 3dliA1 SER 443 HA 0.00 0.08 0.34 -0.75 4.49 4.16 3dliA1 SER 443 HB2 0.00 0.15 0.14 -0.04 3.95 4.20 3dliA1 SER 443 HB3 0.00 0.00 0.16 -0.04 3.93 4.05 3dliA1 GLU 444 H 0.00 0.21 0.17 -0.55 8.60 8.43 3dliA1 GLU 444 HA 0.00 0.16 0.40 -0.75 4.29 4.09 3dliA1 GLU 444 HB2 0.00 -0.06 0.15 -0.04 2.09 2.14 3dliA1 GLU 444 HB3 0.00 0.04 -0.00 -0.04 1.99 1.99 3dliA1 GLU 444 HG2 0.00 0.06 0.09 -0.04 2.34 2.45 3dliA1 GLU 444 HG3 0.00 0.01 0.09 -0.04 2.34 2.41 3dliA1 GLU 445 H 0.00 0.09 -0.18 -0.55 8.60 7.97 3dliA1 GLU 445 HA 0.00 0.11 0.49 -0.75 4.29 4.14 3dliA1 GLU 445 HB2 0.00 -0.03 0.04 -0.04 2.09 2.06 3dliA1 GLU 445 HB3 0.00 0.06 -0.02 -0.04 1.99 1.99 3dliA1 GLU 445 HG2 0.00 0.07 0.01 -0.04 2.34 2.38 3dliA1 GLU 445 HG3 0.00 0.04 0.01 -0.04 2.34 2.35 3dliA1 VAL 446 H 0.00 0.10 -0.27 -0.55 8.24 7.52 3dliA1 VAL 446 HA 0.00 0.08 0.47 -0.75 4.13 3.93 3dliA1 VAL 446 HB 0.00 0.08 0.08 -0.04 2.12 2.24 3dliA1 VAL 446 HG13 0.00 0.01 -0.08 -0.04 0.97 0.86 3dliA1 VAL 446 HG23 0.00 -0.01 0.03 -0.04 0.95 0.93 3dliA1 ILE 447 H 0.00 0.61 -0.19 -0.55 8.25 8.12 3dliA1 ILE 447 HA 0.00 0.00 0.29 -0.75 4.18 3.72 3dliA1 ILE 447 HB 0.00 0.13 0.15 -0.04 1.89 2.13 3dliA1 ILE 447 HG12 0.00 0.13 -0.26 -0.04 1.49 1.32 3dliA1 ILE 447 HG13 -0.00 0.04 -0.19 -0.04 1.21 1.02 3dliA1 ILE 447 HG23 -0.00 -0.02 -0.15 -0.04 0.93 0.72 3dliA1 ILE 447 HD13 0.00 -0.03 -0.22 -0.04 0.88 0.59 3dliA1 ARG 448 H 0.00 0.65 -0.03 -0.55 8.46 8.53 3dliA1 ARG 448 HA 0.00 0.02 0.39 -0.75 4.34 4.00 3dliA1 ARG 448 HB2 0.00 0.07 0.13 -0.04 1.90 2.06 3dliA1 ARG 448 HB3 0.00 0.03 0.18 -0.04 1.80 1.97 3dliA1 ARG 448 HG2 -0.00 -0.02 -0.20 -0.04 1.67 1.41 3dliA1 ARG 448 HG3 -0.00 -0.00 0.03 -0.04 1.67 1.66 3dliA1 ARG 448 HD2 0.00 0.00 -0.01 -0.04 3.22 3.17 3dliA1 ARG 448 HD3 0.00 -0.03 -0.00 -0.04 3.22 3.14 3dliA1 VAL 449 H 0.00 0.52 -0.12 -0.55 8.24 8.09 3dliA1 VAL 449 HA 0.00 0.03 0.49 -0.75 4.13 3.89 3dliA1 VAL 449 HB 0.00 0.08 0.14 -0.04 2.12 2.30 3dliA1 VAL 449 HG13 0.00 -0.01 -0.04 -0.04 0.97 0.88 3dliA1 VAL 449 HG23 0.00 0.03 0.07 -0.04 0.95 1.01 3dliA1 ILE 450 H 0.00 0.52 -0.14 -0.55 8.25 8.08 3dliA1 ILE 450 HA 0.00 0.02 0.47 -0.75 4.18 3.92 3dliA1 ILE 450 HB 0.00 0.15 0.17 -0.04 1.89 2.17 3dliA1 ILE 450 HG12 0.00 -0.04 0.05 -0.04 1.49 1.46 3dliA1 ILE 450 HG13 0.00 0.06 0.09 -0.04 1.21 1.32 3dliA1 ILE 450 HG23 0.00 -0.02 -0.10 -0.04 0.93 0.78 3dliA1 ILE 450 HD13 0.00 -0.02 -0.06 -0.04 0.88 0.76 3dliA1 ASN 451 H 0.00 0.54 -0.16 -0.55 8.53 8.36 3dliA1 ASN 451 HA 0.00 0.04 0.58 -0.75 4.76 4.62 3dliA1 ASN 451 HB2 0.00 0.16 0.17 -0.04 2.88 3.17 3dliA1 ASN 451 HB3 0.00 -0.04 0.05 -0.04 2.79 2.76 3dliA1 ASN 451 HD21 -0.00 0.38 0.15 -0.04 7.03 7.52 3dliA1 ASN 451 HD22 -0.00 -0.02 -0.01 -0.04 7.74 7.67 3dliA1 GLU 452 H 0.00 0.44 -0.14 -0.55 8.60 8.35 3dliA1 GLU 452 HA -0.00 0.05 0.56 -0.75 4.29 4.14 3dliA1 GLU 452 HB2 0.00 0.11 0.21 -0.04 2.09 2.37 3dliA1 GLU 452 HB3 -0.00 -0.04 0.05 -0.04 1.99 1.96 3dliA1 GLU 452 HG2 -0.00 -0.03 0.05 -0.04 2.34 2.32 3dliA1 GLU 452 HG3 -0.00 0.06 0.06 -0.04 2.34 2.43 3dliA1 ASN 453 H 0.00 0.48 -0.19 -0.55 8.53 8.28 3dliA1 ASN 453 HA 0.00 0.03 0.46 -0.75 4.76 4.50 3dliA1 ASN 453 HB2 0.01 0.18 0.21 -0.04 2.88 3.23 3dliA1 ASN 453 HB3 0.01 -0.04 0.03 -0.04 2.79 2.75 3dliA1 ASN 453 HD21 0.00 -0.03 -0.00 -0.04 7.03 6.96 3dliA1 ASN 453 HD22 0.00 -0.01 0.02 -0.04 7.74 7.72 3dliA1 ILE 454 H 0.01 0.36 -0.26 -0.55 8.25 7.81 3dliA1 ILE 454 HA 0.03 0.02 0.45 -0.75 4.18 3.92 3dliA1 ILE 454 HB 0.01 0.09 0.13 -0.04 1.89 2.08 3dliA1 ILE 454 HG12 0.02 -0.06 0.02 -0.04 1.49 1.43 3dliA1 ILE 454 HG13 0.01 0.34 0.16 -0.04 1.21 1.67 3dliA1 ILE 454 HG23 0.02 0.00 -0.23 -0.04 0.93 0.67 3dliA1 ILE 454 HD13 0.01 0.02 0.00 -0.04 0.88 0.87 3dliA1 GLU 455 H 0.01 0.46 -0.22 -0.55 8.60 8.30 3dliA1 GLU 455 HA 0.01 0.04 0.46 -0.75 4.29 4.04 3dliA1 GLU 455 HB2 -0.00 0.03 0.14 -0.04 2.09 2.23 3dliA1 GLU 455 HB3 -0.00 0.12 0.21 -0.04 1.99 2.27 3dliA1 GLU 455 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.29 3dliA1 GLU 455 HG3 -0.01 -0.01 -0.14 -0.04 2.34 2.14 3dliA1 LYS 456 H 0.00 0.50 -0.18 -0.55 8.42 8.19 3dliA1 LYS 456 HA -0.01 0.02 0.42 -0.75 4.32 4.00 3dliA1 LYS 456 HB2 -0.00 0.13 0.20 -0.04 1.87 2.16 3dliA1 LYS 456 HB3 -0.01 -0.04 0.02 -0.04 1.79 1.71 3dliA1 LYS 456 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.41 3dliA1 LYS 456 HG3 -0.01 0.18 0.10 -0.04 1.46 1.69 3dliA1 LYS 456 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.63 3dliA1 LYS 456 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 3dliA1 LYS 456 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 3dliA1 LYS 456 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.91 3dliA1 LEU 457 H 0.01 0.57 -0.11 -0.55 8.37 8.30 3dliA1 LEU 457 HA 0.00 0.01 0.47 -0.75 4.35 4.07 3dliA1 LEU 457 HB2 0.05 0.07 0.22 -0.04 1.64 1.94 3dliA1 LEU 457 HB3 0.07 -0.05 0.04 -0.04 1.64 1.65 3dliA1 LEU 457 HG 0.02 0.24 0.12 -0.04 1.64 1.97 3dliA1 LEU 457 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.84 3dliA1 LEU 457 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 3dliA1 ASN 458 H 0.05 0.75 -0.11 -0.55 8.53 8.68 3dliA1 ASN 458 HA 0.24 -0.06 0.43 -0.75 4.76 4.61 3dliA1 ASN 458 HB2 0.04 0.13 0.18 -0.04 2.88 3.19 3dliA1 ASN 458 HB3 0.06 0.00 -0.03 -0.04 2.79 2.79 3dliA1 ASN 458 HD21 0.00 0.28 0.00 -0.04 7.03 7.28 3dliA1 ASN 458 HD22 0.02 -0.04 -0.06 -0.04 7.74 7.62 3dliA1 ARG 459 H -0.00 0.46 -0.31 -0.55 8.46 8.06 3dliA1 ARG 459 HA -0.04 0.04 0.48 -0.75 4.34 4.07 3dliA1 ARG 459 HB2 -0.04 0.08 0.17 -0.04 1.90 2.06 3dliA1 ARG 459 HB3 -0.09 -0.05 0.05 -0.04 1.80 1.67 3dliA1 ARG 459 HG2 -0.02 0.50 0.11 -0.04 1.67 2.22 3dliA1 ARG 459 HG3 -0.05 -0.09 0.01 -0.04 1.67 1.51 3dliA1 ARG 459 HD2 -0.04 -0.05 0.00 -0.04 3.22 3.09 3dliA1 ARG 459 HD3 -0.08 -0.03 0.04 -0.04 3.22 3.11 3dliA1 ILE 460 H -0.04 0.43 -0.03 -0.55 8.25 8.05 3dliA1 ILE 460 HA -0.07 0.25 0.80 -0.75 4.18 4.40 3dliA1 ILE 460 HB -0.04 -0.00 0.13 -0.04 1.89 1.93 3dliA1 ILE 460 HG12 -0.05 -0.08 0.06 -0.04 1.49 1.38 3dliA1 ILE 460 HG13 -0.05 0.12 0.16 -0.04 1.21 1.40 3dliA1 ILE 460 HG23 -0.05 0.02 0.02 -0.04 0.93 0.88 3dliA1 ILE 460 HD13 -0.03 -0.02 0.02 -0.04 0.88 0.82 3dliA1 LEU 461 H -0.09 0.50 -0.04 -0.55 8.37 8.19 3dliA1 LEU 461 HA -0.26 0.04 1.08 -0.75 4.35 4.46 3dliA1 LEU 461 HB2 -0.32 0.15 0.11 -0.04 1.64 1.54 3dliA1 LEU 461 HB3 -0.97 -0.04 0.03 -0.04 1.64 0.62 3dliA1 LEU 461 HG -0.10 0.03 0.03 -0.04 1.64 1.56 3dliA1 LEU 461 HD13 -0.05 -0.01 -0.00 -0.04 0.93 0.82 3dliA1 LEU 461 HD23 -0.14 0.00 -0.02 -0.04 0.89 0.69 3dliA1 PHE 462 H -0.02 0.39 0.01 -0.55 8.34 8.17 3dliA1 PHE 462 HA -0.00 0.09 0.89 -0.75 4.62 4.85 3dliA1 PHE 462 HB2 -0.05 0.01 0.18 -0.04 3.15 3.25 3dliA1 PHE 462 HB3 -0.13 -0.05 0.13 -0.04 3.06 2.97 3dliA1 PHE 462 HD2 -0.08 -0.05 -0.03 -0.04 7.28 7.07 3dliA1 PHE 462 HE2 0.09 -0.04 -0.04 -0.04 7.38 7.35 3dliA1 PHE 462 HZ 0.05 -0.03 -0.03 -0.04 7.32 7.27 3dliA1 GLY 463 H 0.00 -0.02 -0.28 -0.55 8.43 7.59 3dliA1 GLY 463 HA2 -0.01 0.07 0.59 -0.51 4.01 4.15 3dliA1 GLY 463 HA3 -0.05 0.18 0.39 -0.51 4.01 4.02 3dliA1 PRO 464 HA 0.09 0.03 0.42 -0.51 4.44 4.47 3dliA1 PRO 464 HB2 0.26 0.05 0.06 -0.04 2.28 2.61 3dliA1 PRO 464 HB3 0.14 0.00 -0.20 -0.04 2.02 1.93 3dliA1 PRO 464 HG2 -0.09 0.00 0.03 -0.04 2.03 1.93 3dliA1 PRO 464 HG3 -0.01 0.01 -0.00 -0.04 2.03 1.98 3dliA1 PRO 464 HD2 -0.23 0.10 0.18 -0.04 3.68 3.68 3dliA1 PRO 464 HD3 -0.12 0.11 0.25 -0.04 3.65 3.85 3dliA1 GLN 465 H 0.16 0.96 0.50 -0.55 8.47 9.55 3dliA1 GLN 465 HA 0.19 0.06 0.70 -0.75 4.36 4.55 3dliA1 GLN 465 HB2 0.18 0.03 0.16 -0.04 2.15 2.49 3dliA1 GLN 465 HB3 0.21 -0.07 0.15 -0.04 2.02 2.27 3dliA1 GLN 465 HG2 0.33 -0.08 -0.03 -0.04 2.40 2.58 3dliA1 GLN 465 HG3 0.15 0.08 0.08 -0.04 2.39 2.66 3dliA1 GLN 465 HE21 0.09 -0.07 -0.16 -0.04 6.97 6.79 3dliA1 GLN 465 HE22 0.07 0.02 -0.67 -0.04 7.69 7.06 3dliA1 ASP 466 H 0.24 0.53 0.13 -0.55 8.40 8.76 3dliA1 ASP 466 HA 0.16 0.14 1.03 -0.75 4.63 5.21 3dliA1 ASP 466 HB2 0.27 -0.08 -0.11 -0.04 2.71 2.75 3dliA1 ASP 466 HB3 0.19 -0.00 0.05 -0.04 2.70 2.90 3dliA1 TYR 467 H -0.09 0.50 0.35 -0.55 8.29 8.49 3dliA1 TYR 467 HA -0.07 0.19 0.84 -0.75 4.56 4.76 3dliA1 TYR 467 HB2 -0.70 0.02 0.07 -0.04 3.06 2.41 3dliA1 TYR 467 HB3 -0.35 0.02 -0.15 -0.04 2.98 2.45 3dliA1 TYR 467 HD2 -0.09 -0.03 -0.32 -0.04 7.15 6.67 3dliA1 TYR 467 HE2 -0.07 0.14 -0.09 -0.04 6.85 6.78 3dliA1 ALA 468 H 0.14 0.79 0.41 -0.55 8.40 9.19 3dliA1 ALA 468 HA -0.01 0.33 1.02 -0.75 4.34 4.93 3dliA1 ALA 468 HB3 0.30 -0.02 -0.05 -0.04 1.41 1.60 3dliA1 ILE 469 H 0.01 0.60 0.38 -0.55 8.25 8.69 3dliA1 ILE 469 HA 0.01 0.35 1.16 -0.75 4.18 4.94 3dliA1 ILE 469 HB 0.07 -0.06 0.04 -0.04 1.89 1.89 3dliA1 ILE 469 HG12 -0.05 0.02 -0.27 -0.04 1.49 1.15 3dliA1 ILE 469 HG13 -0.01 0.16 -0.00 -0.04 1.21 1.32 3dliA1 ILE 469 HG23 0.03 0.01 0.10 -0.04 0.93 1.03 3dliA1 ILE 469 HD13 -0.00 -0.02 -0.20 -0.04 0.88 0.61 3dliA1 ILE 470 H -0.03 0.55 0.38 -0.55 8.25 8.60 3dliA1 ILE 470 HA -0.17 0.34 1.13 -0.75 4.18 4.73 3dliA1 ILE 470 HB -0.08 -0.03 0.12 -0.04 1.89 1.86 3dliA1 ILE 470 HG12 -0.64 0.01 -0.08 -0.04 1.49 0.74 3dliA1 ILE 470 HG13 -0.41 0.04 -0.05 -0.04 1.21 0.74 3dliA1 ILE 470 HG23 -0.32 0.01 -0.15 -0.04 0.93 0.44 3dliA1 ILE 470 HD13 0.04 -0.08 -0.43 -0.04 0.88 0.37 3dliA1 ALA 471 H -0.06 0.49 0.37 -0.55 8.40 8.64 3dliA1 ALA 471 HA 0.07 0.18 0.64 -0.75 4.34 4.48 3dliA1 ALA 471 HB3 -0.13 -0.02 -0.03 -0.04 1.41 1.18 3dliA1 LYS 472 H 0.16 0.47 0.28 -0.55 8.42 8.77 3dliA1 LYS 472 HA -0.11 0.49 0.99 -0.75 4.32 4.93 3dliA1 LYS 472 HB2 -0.10 -0.02 -0.16 -0.04 1.87 1.55 3dliA1 LYS 472 HB3 -0.00 -0.08 -0.07 -0.04 1.79 1.59 3dliA1 LYS 472 HG2 -0.18 -0.13 -0.02 -0.04 1.46 1.09 3dliA1 LYS 472 HG3 -0.78 0.17 -0.18 -0.04 1.46 0.63 3dliA1 LYS 472 HD2 -0.15 0.02 -0.08 -0.04 1.69 1.45 3dliA1 LYS 472 HD3 -0.03 -0.07 -0.07 -0.04 1.68 1.48 3dliA1 LYS 472 HE2 -0.22 0.17 0.00 -0.04 2.99 2.90 3dliA1 LYS 472 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 3dliA1 LYS 473 H -0.14 0.09 0.01 -0.55 8.42 7.83 3dliA1 LYS 473 HA 0.00 -0.38 0.34 -0.75 4.32 3.54 3dliA1 LYS 473 HB2 0.07 0.18 -0.12 -0.04 1.87 1.96 3dliA1 LYS 473 HB3 0.07 0.10 0.15 -0.04 1.79 2.07 3dliA1 LYS 473 HG2 0.03 -0.05 0.01 -0.04 1.46 1.41 3dliA1 LYS 473 HG3 0.06 0.04 -0.02 -0.04 1.46 1.50 3dliA1 LYS 473 HD2 0.34 0.10 0.07 -0.04 1.69 2.16 3dliA1 LYS 473 HD3 0.24 -0.18 0.12 -0.04 1.68 1.82 3dliA1 LYS 473 HE2 -0.08 0.00 0.04 -0.04 2.99 2.91 3dliA1 LYS 473 HE3 0.00 -0.02 0.02 -0.04 2.99 2.96