============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. TRP 6 1.040 47.916 87.187 61.958 -99.200 -91.000 TRP6 6 1.020 49.341 85.570 60.986 -99.200 -91.000 TYR 12 0.840 36.765 80.240 68.661 -99.200 -91.000 TYR 28 0.840 38.078 84.133 64.446 -99.200 -91.000 PHE 31 1.000 32.926 82.814 66.305 -99.200 -91.000 TYR 33 0.840 28.084 84.756 57.507 -99.200 -91.000 PHE 35 1.000 25.589 88.240 69.710 -99.200 -91.000 HIS 49 0.900 28.254 80.626 66.355 -99.200 -91.000 TYR 50 0.840 25.801 79.002 73.502 -99.200 -91.000 TYR 52 0.840 34.497 81.304 73.161 -99.200 -91.000 HIS 53 0.900 28.219 85.483 65.619 -99.200 -91.000 HIS 56 0.900 36.991 85.843 69.343 -99.200 -91.000 TYR 57 0.840 29.768 91.575 63.579 -99.200 -91.000 PHE 63 1.000 40.057 84.093 59.564 -99.200 -91.000 PHE 101 1.000 37.565 63.392 86.613 -99.200 -91.000 PHE 112 1.000 23.250 65.669 81.835 -99.200 -91.000 TRP 123 1.040 22.814 61.417 79.439 -99.200 -91.000 TRP6 123 1.020 24.919 60.767 78.581 -99.200 -91.000 TRP 129 1.040 22.598 48.082 81.843 -99.200 -91.000 TRP6 129 1.020 24.777 47.694 81.021 -99.200 -91.000 HIS 131 0.900 26.562 50.758 92.094 -99.200 -91.000 TYR 142 0.840 38.701 57.111 94.757 -99.200 -91.000 PHE 144 1.000 41.557 52.483 84.976 -99.200 -91.000 TYR 150 0.840 48.025 57.680 93.921 -99.200 -91.000 TYR 157 0.840 49.281 48.576 81.084 -99.200 -91.000 TRP 158 1.040 43.612 48.154 87.553 -99.200 -91.000 TRP6 158 1.020 41.558 48.662 88.605 -99.200 -91.000 PHE 160 1.000 38.595 46.764 82.578 -99.200 -91.000 PHE 195 1.000 55.511 53.073 61.661 -99.200 -91.000 PHE 204 1.000 45.869 60.329 82.932 -99.200 -91.000 PHE 208 1.000 48.718 47.353 75.131 -99.200 -91.000 TYR 236 0.840 57.706 49.033 74.894 -99.200 -91.000 HIS 249 0.900 59.192 55.304 57.785 -99.200 -91.000 PHE 257 1.000 53.032 51.578 76.173 -99.200 -91.000 TYR 267 0.840 41.713 34.387 73.262 -99.200 -91.000 PHE 277 1.000 47.506 42.151 82.662 -99.200 -91.000 PHE 283 1.000 34.445 43.836 82.967 -99.200 -91.000 TYR 288 0.840 20.892 41.597 86.460 -99.200 -91.000 HIS 291 0.900 16.299 38.961 79.135 -99.200 -91.000 PHE 298 1.000 17.068 55.135 78.291 -99.200 -91.000 TRP 317 1.040 23.923 58.457 93.410 -99.200 -91.000 TRP6 317 1.020 22.011 59.842 93.615 -99.200 -91.000 TYR 318 0.840 26.916 54.781 93.703 -99.200 -91.000 PHE 324 1.000 34.679 63.692 93.174 -99.200 -91.000 TRP 335 1.040 27.869 69.248 87.944 -99.200 -91.000 TRP6 335 1.020 26.139 68.640 86.448 -99.200 -91.000 PHE 343 1.000 17.795 61.762 88.456 -99.200 -91.000 TYR 348 0.840 21.171 55.066 91.644 -99.200 -91.000 PHE 353 1.000 12.770 45.656 92.389 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1svlA1 THR 265 HA 0.03 0.00 0.18 -0.75 4.39 3.84 1svlA1 THR 265 HB 0.01 -0.02 -0.04 -0.04 4.32 4.24 1svlA1 THR 265 HG23 0.01 0.00 -0.01 -0.04 1.22 1.18 1svlA1 LYS 266 H 0.03 0.21 0.10 -0.55 8.42 8.20 1svlA1 LYS 266 HA 0.02 0.17 0.74 -0.75 4.32 4.50 1svlA1 LYS 266 HB2 0.02 -0.01 0.05 -0.04 1.87 1.88 1svlA1 LYS 266 HB3 0.02 -0.01 0.03 -0.04 1.79 1.79 1svlA1 LYS 266 HG2 0.01 -0.02 0.04 -0.04 1.46 1.45 1svlA1 LYS 266 HG3 0.02 -0.01 0.15 -0.04 1.46 1.58 1svlA1 LYS 266 HD2 0.01 0.07 0.10 -0.04 1.69 1.83 1svlA1 LYS 266 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 1svlA1 LYS 266 HE2 0.01 -0.02 0.03 -0.04 2.99 2.96 1svlA1 LYS 266 HE3 0.01 -0.00 0.05 -0.04 2.99 3.00 1svlA1 GLN 267 H 0.05 0.23 -0.17 -0.55 8.47 8.03 1svlA1 GLN 267 HA 0.08 0.14 0.83 -0.75 4.36 4.66 1svlA1 GLN 267 HB2 0.05 -0.01 -0.13 -0.04 2.15 2.02 1svlA1 GLN 267 HB3 0.07 0.02 -0.01 -0.04 2.02 2.05 1svlA1 GLN 267 HG2 0.16 0.11 -0.04 -0.04 2.40 2.59 1svlA1 GLN 267 HG3 0.11 -0.02 0.07 -0.04 2.39 2.51 1svlA1 GLN 267 HE21 -0.02 -0.02 -0.00 -0.04 6.97 6.89 1svlA1 GLN 267 HE22 0.06 0.03 -0.00 -0.04 7.69 7.74 1svlA1 VAL 268 H 0.15 0.10 0.06 -0.55 8.24 8.00 1svlA1 VAL 268 HA 0.15 0.11 0.35 -0.75 4.13 4.00 1svlA1 VAL 268 HB 0.20 -0.06 0.02 -0.04 2.12 2.25 1svlA1 VAL 268 HG13 0.17 -0.02 -0.28 -0.04 0.97 0.80 1svlA1 VAL 268 HG23 0.14 0.02 -0.17 -0.04 0.95 0.90 1svlA1 SER 269 H 0.16 0.19 0.13 -0.55 8.46 8.40 1svlA1 SER 269 HA 0.21 0.19 0.83 -0.75 4.49 4.98 1svlA1 SER 269 HB2 0.11 0.17 0.10 -0.04 3.95 4.29 1svlA1 SER 269 HB3 0.13 0.02 0.22 -0.04 3.93 4.26 1svlA1 TRP 270 H 0.61 0.32 0.10 -0.55 7.97 8.45 1svlA1 TRP 270 HA -0.01 0.08 0.40 -0.75 4.62 4.34 1svlA1 TRP 270 HB2 0.01 0.01 0.11 -0.04 3.23 3.32 1svlA1 TRP 270 HB3 -0.00 0.05 0.02 -0.04 3.23 3.25 1svlA1 TRP 270 HD1 0.04 0.12 -0.08 -0.04 7.22 7.25 1svlA1 TRP 270 HE1 0.03 0.02 -0.02 -0.04 10.20 10.19 1svlA1 TRP 270 HE3 0.00 0.01 0.01 -0.04 7.59 7.57 1svlA1 TRP 270 HZ2 0.01 0.00 -0.03 -0.04 7.44 7.39 1svlA1 TRP 270 HZ3 0.01 0.05 -0.06 -0.04 7.13 7.09 1svlA1 TRP 270 HH2 0.01 0.00 -0.08 -0.04 7.19 7.08 1svlA1 LYS 271 H 0.20 0.12 -0.13 -0.55 8.42 8.07 1svlA1 LYS 271 HA 0.11 0.10 0.36 -0.75 4.32 4.14 1svlA1 LYS 271 HB2 0.07 0.05 0.08 -0.04 1.87 2.02 1svlA1 LYS 271 HB3 0.09 -0.02 0.05 -0.04 1.79 1.86 1svlA1 LYS 271 HG2 0.07 0.01 -0.29 -0.04 1.46 1.21 1svlA1 LYS 271 HG3 0.05 0.03 0.01 -0.04 1.46 1.51 1svlA1 LYS 271 HD2 0.05 -0.02 -0.04 -0.04 1.69 1.64 1svlA1 LYS 271 HD3 0.04 0.04 -0.05 -0.04 1.68 1.67 1svlA1 LYS 271 HE2 0.03 -0.03 -0.00 -0.04 2.99 2.95 1svlA1 LYS 271 HE3 0.02 0.03 -0.01 -0.04 2.99 2.99 1svlA1 LEU 272 H 0.12 0.14 -0.37 -0.55 8.37 7.71 1svlA1 LEU 272 HA 0.15 0.11 0.47 -0.75 4.35 4.32 1svlA1 LEU 272 HB2 0.14 0.01 0.13 -0.04 1.64 1.87 1svlA1 LEU 272 HB3 0.27 0.04 -0.08 -0.04 1.64 1.83 1svlA1 LEU 272 HG 0.07 0.02 0.04 -0.04 1.64 1.74 1svlA1 LEU 272 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 1svlA1 LEU 272 HD23 0.06 -0.01 -0.02 -0.04 0.89 0.88 1svlA1 VAL 273 H -0.02 0.31 -0.21 -0.55 8.24 7.77 1svlA1 VAL 273 HA -0.40 0.08 0.45 -0.75 4.13 3.50 1svlA1 VAL 273 HB -0.27 0.11 0.11 -0.04 2.12 2.02 1svlA1 VAL 273 HG13 -0.70 -0.01 -0.11 -0.04 0.97 0.10 1svlA1 VAL 273 HG23 -0.75 0.04 -0.01 -0.04 0.95 0.19 1svlA1 THR 274 H -0.00 0.55 -0.07 -0.55 8.28 8.21 1svlA1 THR 274 HA -0.03 -0.00 0.42 -0.75 4.39 4.03 1svlA1 THR 274 HB 0.05 0.09 0.14 -0.04 4.32 4.57 1svlA1 THR 274 HG23 0.02 0.01 -0.07 -0.04 1.22 1.14 1svlA1 GLU 275 H 0.07 0.41 -0.33 -0.55 8.60 8.20 1svlA1 GLU 275 HA 0.04 0.02 0.36 -0.75 4.29 3.95 1svlA1 GLU 275 HB2 0.09 0.02 0.12 -0.04 2.09 2.28 1svlA1 GLU 275 HB3 0.18 0.12 0.17 -0.04 1.99 2.42 1svlA1 GLU 275 HG2 0.17 0.01 -0.26 -0.04 2.34 2.22 1svlA1 GLU 275 HG3 0.09 -0.02 0.02 -0.04 2.34 2.39 1svlA1 TYR 276 H 0.13 0.44 -0.20 -0.55 8.29 8.12 1svlA1 TYR 276 HA -0.20 0.04 0.45 -0.75 4.56 4.10 1svlA1 TYR 276 HB2 -0.54 0.01 0.11 -0.04 3.06 2.60 1svlA1 TYR 276 HB3 -0.18 0.10 0.18 -0.04 2.98 3.04 1svlA1 TYR 276 HD2 -0.41 -0.01 -0.06 -0.04 7.15 6.62 1svlA1 TYR 276 HE2 -0.25 0.02 -0.04 -0.04 6.85 6.54 1svlA1 ALA 277 H -0.05 0.60 -0.10 -0.55 8.40 8.30 1svlA1 ALA 277 HA -0.28 -0.06 0.36 -0.75 4.34 3.60 1svlA1 ALA 277 HB3 -0.08 0.06 0.06 -0.04 1.41 1.40 1svlA1 MET 278 H -0.08 0.63 -0.17 -0.55 8.47 8.31 1svlA1 MET 278 HA -0.07 0.01 0.43 -0.75 4.52 4.14 1svlA1 MET 278 HB2 -0.02 0.18 0.12 -0.04 2.15 2.38 1svlA1 MET 278 HB3 -0.02 0.04 0.06 -0.04 2.03 2.08 1svlA1 MET 278 HG2 -0.00 -0.04 -0.04 -0.04 2.63 2.51 1svlA1 MET 278 HG3 -0.02 0.00 -0.02 -0.04 2.56 2.49 1svlA1 MET 278 HE3 -0.03 0.01 0.05 -0.04 2.10 2.09 1svlA1 GLU 279 H -0.12 0.60 -0.10 -0.55 8.60 8.45 1svlA1 GLU 279 HA -0.02 0.01 0.36 -0.75 4.29 3.88 1svlA1 GLU 279 HB2 -0.28 0.07 0.11 -0.04 2.09 1.94 1svlA1 GLU 279 HB3 0.15 -0.07 0.03 -0.04 1.99 2.06 1svlA1 GLU 279 HG2 0.03 0.21 0.17 -0.04 2.34 2.71 1svlA1 GLU 279 HG3 0.17 -0.10 -0.03 -0.04 2.34 2.34 1svlA1 THR 280 H -0.37 0.39 -0.31 -0.55 8.28 7.44 1svlA1 THR 280 HA -0.15 0.15 0.78 -0.75 4.39 4.41 1svlA1 THR 280 HB -0.26 -0.08 0.08 -0.04 4.32 4.02 1svlA1 THR 280 HG23 -0.66 0.00 -0.05 -0.04 1.22 0.46 1svlA1 LYS 281 H -0.14 0.34 -0.33 -0.55 8.42 7.74 1svlA1 LYS 281 HA -0.07 0.04 0.30 -0.75 4.32 3.83 1svlA1 LYS 281 HB2 -0.06 0.08 0.17 -0.04 1.87 2.03 1svlA1 LYS 281 HB3 -0.05 -0.05 0.14 -0.04 1.79 1.79 1svlA1 LYS 281 HG2 -0.06 -0.03 -0.60 -0.04 1.46 0.73 1svlA1 LYS 281 HG3 -0.04 -0.04 -0.11 -0.04 1.46 1.23 1svlA1 LYS 281 HD2 -0.05 0.03 0.06 -0.04 1.69 1.68 1svlA1 LYS 281 HD3 -0.04 0.09 -0.04 -0.04 1.68 1.65 1svlA1 LYS 281 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.88 1svlA1 LYS 281 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.88 1svlA1 CYS 282 H -0.16 0.54 -0.06 -0.55 8.50 8.27 1svlA1 CYS 282 HA -0.07 0.08 0.60 -0.75 4.58 4.44 1svlA1 CYS 282 HB2 -0.17 0.08 -0.04 -0.04 2.97 2.79 1svlA1 CYS 282 HB3 -0.14 -0.04 0.15 -0.04 2.97 2.90 1svlA1 ASP 283 H -0.04 0.26 0.17 -0.55 8.40 8.25 1svlA1 ASP 283 HA -0.03 0.21 0.88 -0.75 4.63 4.93 1svlA1 ASP 283 HB2 -0.02 -0.02 0.15 -0.04 2.71 2.78 1svlA1 ASP 283 HB3 -0.03 0.07 -0.09 -0.04 2.70 2.61 1svlA1 ASP 284 H -0.03 0.15 -0.21 -0.55 8.40 7.76 1svlA1 ASP 284 HA -0.01 0.21 0.80 -0.75 4.63 4.87 1svlA1 ASP 284 HB2 -0.01 0.15 0.01 -0.04 2.71 2.82 1svlA1 ASP 284 HB3 -0.02 -0.04 0.15 -0.04 2.70 2.75 1svlA1 VAL 285 H -0.01 0.28 0.07 -0.55 8.24 8.03 1svlA1 VAL 285 HA -0.02 0.13 0.26 -0.75 4.13 3.74 1svlA1 VAL 285 HB -0.01 0.00 0.07 -0.04 2.12 2.14 1svlA1 VAL 285 HG13 -0.02 -0.00 -0.14 -0.04 0.97 0.77 1svlA1 VAL 285 HG23 -0.01 0.05 -0.03 -0.04 0.95 0.91 1svlA1 LEU 286 H -0.01 0.13 -0.12 -0.55 8.37 7.83 1svlA1 LEU 286 HA -0.00 0.10 0.46 -0.75 4.35 4.16 1svlA1 LEU 286 HB2 -0.00 -0.01 0.05 -0.04 1.64 1.64 1svlA1 LEU 286 HB3 -0.00 0.07 -0.04 -0.04 1.64 1.63 1svlA1 LEU 286 HG -0.00 -0.04 0.02 -0.04 1.64 1.58 1svlA1 LEU 286 HD13 -0.00 0.03 -0.01 -0.04 0.93 0.90 1svlA1 LEU 286 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.83 1svlA1 LEU 287 H -0.01 0.07 -0.27 -0.55 8.37 7.62 1svlA1 LEU 287 HA -0.00 0.09 0.39 -0.75 4.35 4.07 1svlA1 LEU 287 HB2 -0.01 0.01 0.06 -0.04 1.64 1.66 1svlA1 LEU 287 HB3 -0.01 0.04 0.09 -0.04 1.64 1.72 1svlA1 LEU 287 HG -0.00 0.02 -0.27 -0.04 1.64 1.35 1svlA1 LEU 287 HD13 0.00 -0.00 -0.00 -0.04 0.93 0.89 1svlA1 LEU 287 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 1svlA1 LEU 288 H -0.01 0.45 -0.24 -0.55 8.37 8.02 1svlA1 LEU 288 HA 0.04 0.07 0.38 -0.75 4.35 4.09 1svlA1 LEU 288 HB2 -0.03 0.05 0.00 -0.04 1.64 1.62 1svlA1 LEU 288 HB3 -0.03 0.07 0.09 -0.04 1.64 1.72 1svlA1 LEU 288 HG -0.12 -0.04 -0.30 -0.04 1.64 1.14 1svlA1 LEU 288 HD13 0.05 -0.01 -0.00 -0.04 0.93 0.93 1svlA1 LEU 288 HD23 -0.10 0.01 -0.04 -0.04 0.89 0.72 1svlA1 LEU 289 H -0.00 0.49 -0.14 -0.55 8.37 8.17 1svlA1 LEU 289 HA 0.08 0.01 0.39 -0.75 4.35 4.07 1svlA1 LEU 289 HB2 0.04 -0.01 0.09 -0.04 1.64 1.72 1svlA1 LEU 289 HB3 0.02 0.08 0.19 -0.04 1.64 1.89 1svlA1 LEU 289 HG 0.05 0.04 -0.22 -0.04 1.64 1.47 1svlA1 LEU 289 HD13 0.17 -0.01 -0.05 -0.04 0.93 0.99 1svlA1 LEU 289 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.79 1svlA1 GLY 290 H 0.01 0.55 -0.17 -0.55 8.43 8.27 1svlA1 GLY 290 HA2 0.00 0.02 0.35 -0.51 4.01 3.87 1svlA1 GLY 290 HA3 -0.01 0.06 0.25 -0.51 4.01 3.80 1svlA1 MET 291 H -0.03 0.48 -0.24 -0.55 8.47 8.14 1svlA1 MET 291 HA -0.16 0.02 0.44 -0.75 4.52 4.06 1svlA1 MET 291 HB2 0.07 0.05 0.16 -0.04 2.15 2.38 1svlA1 MET 291 HB3 -0.03 0.00 -0.06 -0.04 2.03 1.90 1svlA1 MET 291 HG2 0.02 0.18 0.04 -0.04 2.63 2.83 1svlA1 MET 291 HG3 0.09 -0.03 -0.06 -0.04 2.56 2.53 1svlA1 MET 291 HE3 0.15 -0.00 -0.20 -0.04 2.10 2.00 1svlA1 TYR 292 H -0.08 0.65 -0.08 -0.55 8.29 8.22 1svlA1 TYR 292 HA -0.80 0.04 0.36 -0.75 4.56 3.40 1svlA1 TYR 292 HB2 -0.38 0.17 0.13 -0.04 3.06 2.94 1svlA1 TYR 292 HB3 -0.52 0.02 0.01 -0.04 2.98 2.44 1svlA1 TYR 292 HD2 -0.79 0.03 -0.07 -0.04 7.15 6.27 1svlA1 TYR 292 HE2 -0.37 0.01 -0.13 -0.04 6.85 6.32 1svlA1 LEU 293 H -0.03 0.53 -0.20 -0.55 8.37 8.13 1svlA1 LEU 293 HA 0.06 0.01 0.36 -0.75 4.35 4.03 1svlA1 LEU 293 HB2 0.01 0.11 0.08 -0.04 1.64 1.79 1svlA1 LEU 293 HB3 0.02 -0.05 0.03 -0.04 1.64 1.60 1svlA1 LEU 293 HG 0.25 0.15 0.06 -0.04 1.64 2.06 1svlA1 LEU 293 HD13 0.05 -0.03 -0.07 -0.04 0.93 0.83 1svlA1 LEU 293 HD23 0.12 -0.01 -0.01 -0.04 0.89 0.95 1svlA1 GLU 294 H -0.31 0.44 -0.56 -0.55 8.60 7.62 1svlA1 GLU 294 HA 0.09 0.03 0.47 -0.75 4.29 4.12 1svlA1 GLU 294 HB2 -0.29 0.16 0.03 -0.04 2.09 1.95 1svlA1 GLU 294 HB3 0.01 -0.14 0.11 -0.04 1.99 1.92 1svlA1 GLU 294 HG2 -0.03 -0.09 0.02 -0.04 2.34 2.21 1svlA1 GLU 294 HG3 -0.14 0.45 0.17 -0.04 2.34 2.79 1svlA1 PHE 295 H -0.38 0.59 -0.35 -0.55 8.34 7.64 1svlA1 PHE 295 HA -0.58 0.10 0.69 -0.75 4.62 4.08 1svlA1 PHE 295 HB2 -0.48 0.11 -0.00 -0.04 3.15 2.73 1svlA1 PHE 295 HB3 -0.08 -0.05 -0.05 -0.04 3.06 2.84 1svlA1 PHE 295 HD2 -0.99 -0.01 -0.11 -0.04 7.28 6.13 1svlA1 PHE 295 HE2 -1.15 -0.06 -0.06 -0.04 7.38 6.07 1svlA1 PHE 295 HZ -0.26 0.19 0.03 -0.04 7.32 7.23 1svlA1 GLN 296 H -0.11 0.32 -0.39 -0.55 8.47 7.75 1svlA1 GLN 296 HA 0.01 -0.00 0.20 -0.75 4.36 3.81 1svlA1 GLN 296 HB2 -0.15 -0.03 -0.03 -0.04 2.15 1.90 1svlA1 GLN 296 HB3 -0.13 0.02 0.02 -0.04 2.02 1.88 1svlA1 GLN 296 HG2 -1.07 0.09 0.05 -0.04 2.40 1.42 1svlA1 GLN 296 HG3 -1.04 -0.07 -0.32 -0.04 2.39 0.92 1svlA1 GLN 296 HE21 -0.09 -0.08 0.04 -0.04 6.97 6.80 1svlA1 GLN 296 HE22 -0.21 0.44 0.15 -0.04 7.69 8.03 1svlA1 TYR 297 H 0.05 0.12 -0.39 -0.55 8.29 7.52 1svlA1 TYR 297 HA 0.24 0.05 0.48 -0.75 4.56 4.58 1svlA1 TYR 297 HB2 0.22 0.07 -0.04 -0.04 3.06 3.27 1svlA1 TYR 297 HB3 0.15 -0.05 0.05 -0.04 2.98 3.09 1svlA1 TYR 297 HD2 0.08 0.05 0.01 -0.04 7.15 7.25 1svlA1 TYR 297 HE2 0.03 -0.00 -0.02 -0.04 6.85 6.82 1svlA1 SER 298 H 0.27 0.07 0.10 -0.55 8.46 8.35 1svlA1 SER 298 HA -0.53 0.09 0.34 -0.75 4.49 3.63 1svlA1 SER 298 HB2 -0.13 -0.09 0.08 -0.04 3.95 3.77 1svlA1 SER 298 HB3 0.06 0.09 0.13 -0.04 3.93 4.17 1svlA1 PHE 299 H -0.64 0.15 0.17 -0.55 8.34 7.46 1svlA1 PHE 299 HA -0.70 0.15 0.54 -0.75 4.62 3.85 1svlA1 PHE 299 HB2 -0.82 0.08 -0.03 -0.04 3.15 2.35 1svlA1 PHE 299 HB3 -0.50 -0.01 0.11 -0.04 3.06 2.61 1svlA1 PHE 299 HD2 -0.27 -0.00 -0.00 -0.04 7.28 6.96 1svlA1 PHE 299 HE2 -0.04 0.03 0.01 -0.04 7.38 7.33 1svlA1 PHE 299 HZ -0.05 0.07 -0.00 -0.04 7.32 7.29 1svlA1 GLU 300 H -0.28 0.03 -0.07 -0.55 8.60 7.73 1svlA1 GLU 300 HA -0.51 0.14 0.45 -0.75 4.29 3.61 1svlA1 GLU 300 HB2 -0.14 -0.03 0.02 -0.04 2.09 1.89 1svlA1 GLU 300 HB3 -0.15 0.06 0.02 -0.04 1.99 1.88 1svlA1 GLU 300 HG2 -0.14 -0.10 0.06 -0.04 2.34 2.13 1svlA1 GLU 300 HG3 -0.08 0.04 0.03 -0.04 2.34 2.29 1svlA1 MET 301 H -0.14 0.08 -0.49 -0.55 8.47 7.38 1svlA1 MET 301 HA -0.10 0.25 0.80 -0.75 4.52 4.71 1svlA1 MET 301 HB2 -0.03 -0.02 0.09 -0.04 2.15 2.16 1svlA1 MET 301 HB3 -0.04 0.02 0.13 -0.04 2.03 2.10 1svlA1 MET 301 HG2 -0.06 0.10 -0.14 -0.04 2.63 2.49 1svlA1 MET 301 HG3 -0.07 -0.15 -0.28 -0.04 2.56 2.01 1svlA1 MET 301 HE3 0.00 -0.02 -0.01 -0.04 2.10 2.04 1svlA1 CYS 302 H -0.15 0.33 -0.42 -0.55 8.50 7.71 1svlA1 CYS 302 HA 0.08 0.18 0.93 -0.75 4.58 5.02 1svlA1 CYS 302 HB2 0.21 0.29 0.07 -0.04 2.97 3.50 1svlA1 CYS 302 HB3 0.11 0.04 0.17 -0.04 2.97 3.25 1svlA1 LEU 303 H 0.02 0.27 0.15 -0.55 8.37 8.27 1svlA1 LEU 303 HA -0.00 0.12 0.36 -0.75 4.35 4.07 1svlA1 LEU 303 HB2 -0.01 0.07 0.11 -0.04 1.64 1.76 1svlA1 LEU 303 HB3 -0.01 -0.03 0.13 -0.04 1.64 1.69 1svlA1 LEU 303 HG -0.00 -0.01 -0.21 -0.04 1.64 1.37 1svlA1 LEU 303 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 1svlA1 LEU 303 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.83 1svlA1 LYS 304 H 0.05 0.12 -0.12 -0.55 8.42 7.92 1svlA1 LYS 304 HA 0.03 0.10 0.38 -0.75 4.32 4.07 1svlA1 LYS 304 HB2 -0.16 0.03 0.03 -0.04 1.87 1.74 1svlA1 LYS 304 HB3 -0.27 -0.03 0.01 -0.04 1.79 1.46 1svlA1 LYS 304 HG2 -0.09 0.03 0.01 -0.04 1.46 1.37 1svlA1 LYS 304 HG3 -0.09 -0.02 0.05 -0.04 1.46 1.36 1svlA1 LYS 304 HD2 -0.17 0.04 0.01 -0.04 1.69 1.53 1svlA1 LYS 304 HD3 -0.61 0.04 0.00 -0.04 1.68 1.08 1svlA1 LYS 304 HE2 -0.10 0.02 -0.01 -0.04 2.99 2.86 1svlA1 LYS 304 HE3 -0.15 0.05 -0.02 -0.04 2.99 2.82 1svlA1 CYS 305 H 0.27 0.12 -0.30 -0.55 8.50 8.03 1svlA1 CYS 305 HA 0.37 0.02 0.58 -0.75 4.58 4.79 1svlA1 CYS 305 HB2 0.19 0.09 0.15 -0.04 2.97 3.36 1svlA1 CYS 305 HB3 0.30 0.07 0.03 -0.04 2.97 3.33 1svlA1 ILE 306 H 0.03 0.51 -0.05 -0.55 8.25 8.20 1svlA1 ILE 306 HA -0.04 0.07 0.43 -0.75 4.18 3.88 1svlA1 ILE 306 HB -0.06 0.00 0.07 -0.04 1.89 1.87 1svlA1 ILE 306 HG12 -0.04 -0.04 -0.02 -0.04 1.49 1.35 1svlA1 ILE 306 HG13 -0.04 0.03 -0.08 -0.04 1.21 1.09 1svlA1 ILE 306 HG23 -0.02 0.00 0.02 -0.04 0.93 0.90 1svlA1 ILE 306 HD13 -0.06 0.00 0.06 -0.04 0.88 0.85 1svlA1 LYS 307 H 0.02 0.38 -0.25 -0.55 8.42 8.02 1svlA1 LYS 307 HA -0.02 0.15 0.60 -0.75 4.32 4.30 1svlA1 LYS 307 HB2 0.02 -0.03 0.06 -0.04 1.87 1.88 1svlA1 LYS 307 HB3 0.01 0.01 0.05 -0.04 1.79 1.82 1svlA1 LYS 307 HG2 -0.01 0.02 -0.05 -0.04 1.46 1.38 1svlA1 LYS 307 HG3 -0.00 0.04 0.02 -0.04 1.46 1.48 1svlA1 LYS 307 HD2 0.00 0.04 -0.00 -0.04 1.69 1.68 1svlA1 LYS 307 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.57 1svlA1 LYS 307 HE2 0.00 -0.07 -0.09 -0.04 2.99 2.80 1svlA1 LYS 307 HE3 0.01 0.01 -0.04 -0.04 2.99 2.92 1svlA1 LYS 308 H -0.04 0.20 -0.51 -0.55 8.42 7.52 1svlA1 LYS 308 HA -0.43 -0.08 0.28 -0.75 4.32 3.34 1svlA1 LYS 308 HB2 -0.14 0.23 -0.13 -0.04 1.87 1.80 1svlA1 LYS 308 HB3 -0.40 -0.10 0.15 -0.04 1.79 1.40 1svlA1 LYS 308 HG2 -0.22 0.15 -0.20 -0.04 1.46 1.14 1svlA1 LYS 308 HG3 -0.23 -0.04 -0.08 -0.04 1.46 1.07 1svlA1 LYS 308 HD2 -1.06 -0.08 -0.01 -0.04 1.69 0.50 1svlA1 LYS 308 HD3 -1.14 -0.02 0.05 -0.04 1.68 0.53 1svlA1 LYS 308 HE2 -0.18 -0.04 -0.01 -0.04 2.99 2.72 1svlA1 LYS 308 HE3 -0.21 -0.07 -0.01 -0.04 2.99 2.66 1svlA1 GLU 309 H 0.16 0.19 -0.10 -0.55 8.60 8.30 1svlA1 GLU 309 HA 0.10 0.24 0.46 -0.75 4.29 4.34 1svlA1 GLU 309 HB2 0.09 -0.13 0.11 -0.04 2.09 2.12 1svlA1 GLU 309 HB3 0.06 -0.00 -0.00 -0.04 1.99 2.00 1svlA1 GLU 309 HG2 0.04 0.12 -0.07 -0.04 2.34 2.39 1svlA1 GLU 309 HG3 0.05 -0.02 -0.06 -0.04 2.34 2.27 1svlA1 GLN 310 H 0.33 0.06 -0.00 -0.55 8.47 8.31 1svlA1 GLN 310 HA 0.12 0.36 0.92 -0.75 4.36 5.01 1svlA1 GLN 310 HB2 0.16 -0.09 0.07 -0.04 2.15 2.25 1svlA1 GLN 310 HB3 0.09 -0.02 -0.03 -0.04 2.02 2.02 1svlA1 GLN 310 HG2 0.08 -0.07 -0.47 -0.04 2.40 1.89 1svlA1 GLN 310 HG3 0.05 -0.00 -0.10 -0.04 2.39 2.30 1svlA1 GLN 310 HE21 0.04 0.01 -0.01 -0.04 6.97 6.96 1svlA1 GLN 310 HE22 0.04 -0.04 -0.09 -0.04 7.69 7.56 1svlA1 PRO 311 HA -1.44 0.04 0.34 -0.51 4.44 2.88 1svlA1 PRO 311 HB2 -0.08 0.05 0.01 -0.04 2.28 2.22 1svlA1 PRO 311 HB3 -0.19 0.08 0.03 -0.04 2.02 1.90 1svlA1 PRO 311 HG2 0.00 0.09 0.04 -0.04 2.03 2.12 1svlA1 PRO 311 HG3 0.04 0.10 -0.00 -0.04 2.03 2.13 1svlA1 PRO 311 HD2 0.00 0.09 0.18 -0.04 3.68 3.90 1svlA1 PRO 311 HD3 0.09 0.36 0.13 -0.04 3.65 4.20 1svlA1 SER 312 H 0.01 0.17 -0.21 -0.55 8.46 7.89 1svlA1 SER 312 HA 0.25 0.13 0.31 -0.75 4.49 4.43 1svlA1 SER 312 HB2 0.08 0.03 0.04 -0.04 3.95 4.06 1svlA1 SER 312 HB3 0.04 0.06 0.05 -0.04 3.93 4.03 1svlA1 HIS 313 H 0.16 0.42 -0.77 -0.55 8.41 7.67 1svlA1 HIS 313 HA 0.46 0.24 0.92 -0.75 4.63 5.50 1svlA1 HIS 313 HB2 0.14 -0.00 -0.02 -0.04 3.26 3.34 1svlA1 HIS 313 HB3 0.20 0.05 0.18 -0.04 3.20 3.59 1svlA1 HIS 313 HD2 0.34 -0.00 -0.32 -0.04 6.97 6.94 1svlA1 HIS 313 HE1 -0.13 0.24 -0.13 -0.04 7.75 7.68 1svlA1 TYR 314 H 0.33 0.48 0.16 -0.55 8.29 8.70 1svlA1 TYR 314 HA 0.14 -0.03 0.34 -0.75 4.56 4.26 1svlA1 TYR 314 HB2 0.19 0.06 0.16 -0.04 3.06 3.42 1svlA1 TYR 314 HB3 0.29 -0.02 0.11 -0.04 2.98 3.32 1svlA1 TYR 314 HD2 0.11 -0.08 -0.33 -0.04 7.15 6.81 1svlA1 TYR 314 HE2 0.06 0.11 -0.30 -0.04 6.85 6.67 1svlA1 LYS 315 H -0.19 0.46 -0.24 -0.55 8.42 7.90 1svlA1 LYS 315 HA -0.08 0.08 0.53 -0.75 4.32 4.10 1svlA1 LYS 315 HB2 -0.36 0.27 0.05 -0.04 1.87 1.79 1svlA1 LYS 315 HB3 -0.64 -0.03 0.02 -0.04 1.79 1.10 1svlA1 LYS 315 HG2 -0.35 -0.09 0.02 -0.04 1.46 1.00 1svlA1 LYS 315 HG3 -0.18 -0.00 -0.01 -0.04 1.46 1.22 1svlA1 LYS 315 HD2 -0.13 -0.00 0.04 -0.04 1.69 1.55 1svlA1 LYS 315 HD3 0.04 0.01 0.00 -0.04 1.68 1.69 1svlA1 LYS 315 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.99 1svlA1 LYS 315 HE3 0.21 -0.01 -0.03 -0.04 2.99 3.13 1svlA1 TYR 316 H 0.04 0.40 -0.33 -0.55 8.29 7.85 1svlA1 TYR 316 HA -0.11 0.23 1.13 -0.75 4.56 5.05 1svlA1 TYR 316 HB2 -0.13 0.15 -0.05 -0.04 3.06 2.98 1svlA1 TYR 316 HB3 -0.00 -0.09 0.02 -0.04 2.98 2.87 1svlA1 TYR 316 HD2 0.21 0.01 -0.15 -0.04 7.15 7.18 1svlA1 TYR 316 HE2 0.04 -0.02 -0.11 -0.04 6.85 6.72 1svlA1 HIS 317 H -0.25 0.41 0.06 -0.55 8.41 8.08 1svlA1 HIS 317 HA -1.26 0.06 0.33 -0.75 4.63 3.00 1svlA1 HIS 317 HB2 -0.40 0.07 0.02 -0.04 3.26 2.91 1svlA1 HIS 317 HB3 -0.11 -0.06 0.11 -0.04 3.20 3.09 1svlA1 HIS 317 HD2 0.09 -0.06 0.05 -0.04 6.97 7.01 1svlA1 HIS 317 HE1 0.31 -0.01 -0.18 -0.04 7.75 7.82 1svlA1 GLU 318 H -0.70 0.19 -0.13 -0.55 8.60 7.41 1svlA1 GLU 318 HA -0.55 0.01 0.34 -0.75 4.29 3.33 1svlA1 GLU 318 HB2 -2.34 0.02 0.09 -0.04 2.09 -0.18 1svlA1 GLU 318 HB3 -0.68 0.04 0.04 -0.04 1.99 1.35 1svlA1 GLU 318 HG2 -0.27 0.03 -0.19 -0.04 2.34 1.86 1svlA1 GLU 318 HG3 -0.31 -0.06 0.03 -0.04 2.34 1.96 1svlA1 LYS 319 H -0.30 0.15 -0.27 -0.55 8.42 7.44 1svlA1 LYS 319 HA -0.19 0.03 0.42 -0.75 4.32 3.83 1svlA1 LYS 319 HB2 -0.18 -0.00 0.10 -0.04 1.87 1.75 1svlA1 LYS 319 HB3 -0.19 0.13 0.10 -0.04 1.79 1.80 1svlA1 LYS 319 HG2 -0.43 -0.03 -0.12 -0.04 1.46 0.84 1svlA1 LYS 319 HG3 -0.17 -0.03 0.06 -0.04 1.46 1.28 1svlA1 LYS 319 HD2 -0.05 0.05 0.02 -0.04 1.69 1.67 1svlA1 LYS 319 HD3 -0.07 0.01 -0.03 -0.04 1.68 1.54 1svlA1 LYS 319 HE2 -0.05 -0.01 0.00 -0.04 2.99 2.89 1svlA1 LYS 319 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 1svlA1 HIS 320 H -0.24 0.56 -0.14 -0.55 8.41 8.05 1svlA1 HIS 320 HA -0.07 0.08 0.86 -0.75 4.63 4.75 1svlA1 HIS 320 HB2 -0.77 0.14 0.02 -0.04 3.26 2.61 1svlA1 HIS 320 HB3 -0.38 -0.12 0.09 -0.04 3.20 2.74 1svlA1 HIS 320 HD2 -0.12 0.19 0.04 -0.04 6.97 7.04 1svlA1 HIS 320 HE1 0.17 0.08 0.02 -0.04 7.75 7.98 1svlA1 TYR 321 H 0.03 0.44 -0.15 -0.55 8.29 8.06 1svlA1 TYR 321 HA 0.09 0.34 0.42 -0.75 4.56 4.65 1svlA1 TYR 321 HB2 0.00 0.05 0.11 -0.04 3.06 3.18 1svlA1 TYR 321 HB3 -0.05 0.04 0.19 -0.04 2.98 3.12 1svlA1 TYR 321 HD2 0.10 0.24 -0.06 -0.04 7.15 7.39 1svlA1 TYR 321 HE2 0.08 0.04 -0.26 -0.04 6.85 6.66 1svlA1 ALA 322 H -0.00 0.22 -0.13 -0.55 8.40 7.94 1svlA1 ALA 322 HA -0.36 0.08 0.37 -0.75 4.34 3.68 1svlA1 ALA 322 HB3 -0.05 0.02 0.07 -0.04 1.41 1.41 1svlA1 ASN 323 H -0.00 0.17 -0.25 -0.55 8.53 7.90 1svlA1 ASN 323 HA 0.07 0.07 0.50 -0.75 4.76 4.65 1svlA1 ASN 323 HB2 0.10 0.02 0.11 -0.04 2.88 3.07 1svlA1 ASN 323 HB3 0.23 0.14 0.07 -0.04 2.79 3.18 1svlA1 ASN 323 HD21 0.13 0.10 0.05 -0.04 7.03 7.27 1svlA1 ASN 323 HD22 0.41 0.08 -0.09 -0.04 7.74 8.10 1svlA1 ALA 324 H -0.00 0.79 -0.08 -0.55 8.40 8.56 1svlA1 ALA 324 HA 0.19 -0.07 0.40 -0.75 4.34 4.11 1svlA1 ALA 324 HB3 -0.14 0.08 -0.19 -0.04 1.41 1.12 1svlA1 ALA 325 H -0.11 0.66 -0.13 -0.55 8.40 8.27 1svlA1 ALA 325 HA -0.06 0.03 0.44 -0.75 4.34 4.00 1svlA1 ALA 325 HB3 -0.23 0.06 0.11 -0.04 1.41 1.30 1svlA1 ILE 326 H 0.02 0.31 -0.37 -0.55 8.25 7.66 1svlA1 ILE 326 HA 0.02 0.08 0.42 -0.75 4.18 3.94 1svlA1 ILE 326 HB 0.10 0.05 0.01 -0.04 1.89 2.00 1svlA1 ILE 326 HG12 0.01 -0.01 -0.05 -0.04 1.49 1.40 1svlA1 ILE 326 HG13 -0.00 0.22 0.08 -0.04 1.21 1.47 1svlA1 ILE 326 HG23 0.06 -0.04 -0.39 -0.04 0.93 0.53 1svlA1 ILE 326 HD13 0.04 -0.04 -0.18 -0.04 0.88 0.66 1svlA1 PHE 327 H 0.24 0.54 -0.10 -0.55 8.34 8.47 1svlA1 PHE 327 HA -0.00 -0.12 0.43 -0.75 4.62 4.18 1svlA1 PHE 327 HB2 0.16 0.01 0.10 -0.04 3.15 3.38 1svlA1 PHE 327 HB3 0.13 0.19 0.18 -0.04 3.06 3.52 1svlA1 PHE 327 HD2 -0.02 0.02 -0.12 -0.04 7.28 7.12 1svlA1 PHE 327 HE2 -0.15 -0.00 -0.02 -0.04 7.38 7.17 1svlA1 PHE 327 HZ -0.13 -0.01 -0.00 -0.04 7.32 7.14 1svlA1 ALA 328 H 0.11 0.72 -0.22 -0.55 8.40 8.47 1svlA1 ALA 328 HA -0.08 -0.04 0.35 -0.75 4.34 3.81 1svlA1 ALA 328 HB3 -0.04 0.05 0.10 -0.04 1.41 1.48 1svlA1 ASP 329 H -0.04 0.32 -0.50 -0.55 8.40 7.63 1svlA1 ASP 329 HA -0.06 0.13 0.78 -0.75 4.63 4.73 1svlA1 ASP 329 HB2 -0.02 0.10 0.10 -0.04 2.71 2.85 1svlA1 ASP 329 HB3 -0.02 -0.08 0.11 -0.04 2.70 2.66 1svlA1 SER 330 H -0.16 0.40 -0.15 -0.55 8.46 8.00 1svlA1 SER 330 HA -0.06 0.03 0.49 -0.75 4.49 4.19 1svlA1 SER 330 HB2 -0.08 0.03 0.13 -0.04 3.95 3.99 1svlA1 SER 330 HB3 -0.39 0.24 0.19 -0.04 3.93 3.94 1svlA1 LYS 331 H -0.05 0.13 0.18 -0.55 8.42 8.13 1svlA1 LYS 331 HA -0.09 0.28 0.91 -0.75 4.32 4.67 1svlA1 LYS 331 HB2 -0.03 -0.01 0.23 -0.04 1.87 2.01 1svlA1 LYS 331 HB3 -0.03 0.12 0.08 -0.04 1.79 1.91 1svlA1 LYS 331 HG2 -0.01 -0.02 0.12 -0.04 1.46 1.51 1svlA1 LYS 331 HG3 0.00 -0.04 -0.05 -0.04 1.46 1.34 1svlA1 LYS 331 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 1svlA1 LYS 331 HD3 -0.00 -0.01 0.05 -0.04 1.68 1.67 1svlA1 LYS 331 HE2 -0.01 0.03 0.04 -0.04 2.99 3.01 1svlA1 LYS 331 HE3 -0.01 0.04 0.05 -0.04 2.99 3.03 1svlA1 ASN 332 H -0.14 0.13 -0.25 -0.55 8.53 7.72 1svlA1 ASN 332 HA -0.06 0.24 0.86 -0.75 4.76 5.05 1svlA1 ASN 332 HB2 -0.01 0.02 0.04 -0.04 2.88 2.89 1svlA1 ASN 332 HB3 0.00 -0.07 0.18 -0.04 2.79 2.86 1svlA1 ASN 332 HD21 0.08 0.08 -0.06 -0.04 7.03 7.09 1svlA1 ASN 332 HD22 0.10 -0.03 -0.04 -0.04 7.74 7.74 1svlA1 GLN 333 H -0.23 0.32 -0.17 -0.55 8.47 7.85 1svlA1 GLN 333 HA -0.36 0.06 0.33 -0.75 4.36 3.63 1svlA1 GLN 333 HB2 -0.21 -0.01 0.06 -0.04 2.15 1.95 1svlA1 GLN 333 HB3 -0.25 0.02 -0.01 -0.04 2.02 1.74 1svlA1 GLN 333 HG2 -1.38 0.02 0.02 -0.04 2.40 1.02 1svlA1 GLN 333 HG3 -0.44 0.06 -0.02 -0.04 2.39 1.95 1svlA1 GLN 333 HE21 -0.22 -0.00 0.03 -0.04 6.97 6.74 1svlA1 GLN 333 HE22 -0.52 0.36 0.04 -0.04 7.69 7.52 1svlA1 LYS 334 H -0.09 0.16 -0.20 -0.55 8.42 7.73 1svlA1 LYS 334 HA -0.03 0.08 0.36 -0.75 4.32 3.98 1svlA1 LYS 334 HB2 -0.04 0.04 0.05 -0.04 1.87 1.89 1svlA1 LYS 334 HB3 -0.04 0.02 0.01 -0.04 1.79 1.74 1svlA1 LYS 334 HG2 -0.02 0.05 -0.07 -0.04 1.46 1.39 1svlA1 LYS 334 HG3 -0.02 -0.05 -0.04 -0.04 1.46 1.31 1svlA1 LYS 334 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.58 1svlA1 LYS 334 HD3 -0.02 0.05 -0.03 -0.04 1.68 1.64 1svlA1 LYS 334 HE2 -0.01 -0.05 -0.05 -0.04 2.99 2.84 1svlA1 LYS 334 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.89 1svlA1 THR 335 H -0.09 0.15 -0.21 -0.55 8.28 7.58 1svlA1 THR 335 HA -0.02 0.07 0.42 -0.75 4.39 4.10 1svlA1 THR 335 HB -0.06 0.10 0.11 -0.04 4.32 4.43 1svlA1 THR 335 HG23 0.22 0.01 -0.02 -0.04 1.22 1.38 1svlA1 ILE 336 H -0.39 0.50 -0.16 -0.55 8.25 7.66 1svlA1 ILE 336 HA -1.30 0.03 0.42 -0.75 4.18 2.58 1svlA1 ILE 336 HB -0.26 0.16 0.12 -0.04 1.89 1.87 1svlA1 ILE 336 HG12 -3.02 -0.05 -0.01 -0.04 1.49 -1.63 1svlA1 ILE 336 HG13 -1.04 0.07 0.01 -0.04 1.21 0.21 1svlA1 ILE 336 HG23 -0.52 -0.02 -0.16 -0.04 0.93 0.20 1svlA1 ILE 336 HD13 -0.29 -0.02 -0.13 -0.04 0.88 0.41 1svlA1 CYS 337 H -0.14 0.50 -0.09 -0.55 8.50 8.22 1svlA1 CYS 337 HA -0.16 0.03 0.39 -0.75 4.58 4.09 1svlA1 CYS 337 HB2 -0.04 0.08 0.13 -0.04 2.97 3.10 1svlA1 CYS 337 HB3 -0.05 -0.04 0.01 -0.04 2.97 2.84 1svlA1 GLN 338 H -0.07 0.49 -0.28 -0.55 8.47 8.07 1svlA1 GLN 338 HA -0.02 -0.01 0.42 -0.75 4.36 4.00 1svlA1 GLN 338 HB2 -0.01 0.08 0.13 -0.04 2.15 2.30 1svlA1 GLN 338 HB3 0.01 0.12 0.14 -0.04 2.02 2.25 1svlA1 GLN 338 HG2 0.02 0.00 -0.01 -0.04 2.40 2.37 1svlA1 GLN 338 HG3 0.02 -0.00 -0.13 -0.04 2.39 2.24 1svlA1 GLN 338 HE21 0.00 0.01 0.01 -0.04 6.97 6.95 1svlA1 GLN 338 HE22 0.01 -0.01 0.04 -0.04 7.69 7.68 1svlA1 GLN 339 H 0.01 0.46 -0.16 -0.55 8.47 8.24 1svlA1 GLN 339 HA 0.08 0.06 0.51 -0.75 4.36 4.25 1svlA1 GLN 339 HB2 0.28 0.02 0.11 -0.04 2.15 2.52 1svlA1 GLN 339 HB3 0.26 0.10 0.15 -0.04 2.02 2.49 1svlA1 GLN 339 HG2 0.17 -0.01 -0.21 -0.04 2.40 2.31 1svlA1 GLN 339 HG3 0.13 -0.01 0.05 -0.04 2.39 2.51 1svlA1 GLN 339 HE21 0.10 -0.02 -0.04 -0.04 6.97 6.97 1svlA1 GLN 339 HE22 0.27 -0.02 -0.09 -0.04 7.69 7.80 1svlA1 ALA 340 H -0.03 0.41 -0.22 -0.55 8.40 8.02 1svlA1 ALA 340 HA 0.01 0.00 0.41 -0.75 4.34 4.00 1svlA1 ALA 340 HB3 -0.08 0.03 -0.00 -0.04 1.41 1.32 1svlA1 VAL 341 H -0.03 0.51 -0.17 -0.55 8.24 8.00 1svlA1 VAL 341 HA -0.03 0.19 0.52 -0.75 4.13 4.06 1svlA1 VAL 341 HB -0.02 0.05 0.11 -0.04 2.12 2.22 1svlA1 VAL 341 HG13 -0.01 -0.02 -0.19 -0.04 0.97 0.70 1svlA1 VAL 341 HG23 -0.04 -0.00 -0.27 -0.04 0.95 0.60 1svlA1 ASP 342 H 0.01 0.59 -0.15 -0.55 8.40 8.29 1svlA1 ASP 342 HA 0.01 0.02 0.43 -0.75 4.63 4.33 1svlA1 ASP 342 HB2 0.03 0.10 0.21 -0.04 2.71 3.01 1svlA1 ASP 342 HB3 0.02 -0.04 0.03 -0.04 2.70 2.67 1svlA1 THR 343 H 0.01 0.42 -0.38 -0.55 8.28 7.78 1svlA1 THR 343 HA 0.01 0.01 0.44 -0.75 4.39 4.09 1svlA1 THR 343 HB 0.00 0.22 0.15 -0.04 4.32 4.65 1svlA1 THR 343 HG23 0.01 -0.02 -0.09 -0.04 1.22 1.08 1svlA1 VAL 344 H -0.01 0.39 -0.18 -0.55 8.24 7.88 1svlA1 VAL 344 HA -0.02 0.03 0.43 -0.75 4.13 3.81 1svlA1 VAL 344 HB -0.03 0.12 0.07 -0.04 2.12 2.23 1svlA1 VAL 344 HG13 -0.04 -0.02 -0.33 -0.04 0.97 0.54 1svlA1 VAL 344 HG23 -0.05 0.07 -0.15 -0.04 0.95 0.78 1svlA1 LEU 345 H -0.01 0.50 -0.17 -0.55 8.37 8.14 1svlA1 LEU 345 HA -0.01 0.06 0.45 -0.75 4.35 4.09 1svlA1 LEU 345 HB2 0.00 0.08 0.15 -0.04 1.64 1.83 1svlA1 LEU 345 HB3 0.00 -0.02 0.01 -0.04 1.64 1.59 1svlA1 LEU 345 HG -0.01 0.12 0.04 -0.04 1.64 1.76 1svlA1 LEU 345 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.84 1svlA1 LEU 345 HD23 -0.01 0.00 0.02 -0.04 0.89 0.86 1svlA1 ALA 346 H 0.00 0.60 -0.11 -0.55 8.40 8.35 1svlA1 ALA 346 HA 0.00 0.02 0.48 -0.75 4.34 4.09 1svlA1 ALA 346 HB3 0.01 0.02 0.12 -0.04 1.41 1.51 1svlA1 LYS 347 H -0.00 0.54 -0.22 -0.55 8.42 8.18 1svlA1 LYS 347 HA -0.00 -0.02 0.42 -0.75 4.32 3.96 1svlA1 LYS 347 HB2 -0.00 -0.01 0.12 -0.04 1.87 1.93 1svlA1 LYS 347 HB3 -0.01 0.19 0.18 -0.04 1.79 2.10 1svlA1 LYS 347 HG2 -0.01 0.01 -0.01 -0.04 1.46 1.40 1svlA1 LYS 347 HG3 -0.01 0.01 -0.25 -0.04 1.46 1.17 1svlA1 LYS 347 HD2 -0.00 -0.07 0.09 -0.04 1.69 1.67 1svlA1 LYS 347 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 1svlA1 LYS 347 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1svlA1 LYS 347 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.93 1svlA1 LYS 348 H -0.01 0.44 -0.22 -0.55 8.42 8.08 1svlA1 LYS 348 HA -0.01 0.00 0.43 -0.75 4.32 3.99 1svlA1 LYS 348 HB2 -0.01 0.10 0.20 -0.04 1.87 2.12 1svlA1 LYS 348 HB3 -0.01 -0.00 0.03 -0.04 1.79 1.78 1svlA1 LYS 348 HG2 -0.02 -0.03 0.04 -0.04 1.46 1.41 1svlA1 LYS 348 HG3 -0.02 0.08 0.07 -0.04 1.46 1.56 1svlA1 LYS 348 HD2 -0.02 -0.02 -0.14 -0.04 1.69 1.47 1svlA1 LYS 348 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.61 1svlA1 LYS 348 HE2 -0.02 -0.05 -0.04 -0.04 2.99 2.84 1svlA1 LYS 348 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.93 1svlA1 ARG 349 H -0.00 0.48 -0.21 -0.55 8.46 8.17 1svlA1 ARG 349 HA -0.00 0.04 0.41 -0.75 4.34 4.03 1svlA1 ARG 349 HB2 0.00 0.03 0.13 -0.04 1.90 2.03 1svlA1 ARG 349 HB3 0.00 0.11 0.19 -0.04 1.80 2.07 1svlA1 ARG 349 HG2 0.00 -0.05 0.00 -0.04 1.67 1.58 1svlA1 ARG 349 HG3 0.00 -0.01 -0.16 -0.04 1.67 1.46 1svlA1 ARG 349 HD2 -0.00 -0.00 0.04 -0.04 3.22 3.21 1svlA1 ARG 349 HD3 0.00 0.02 0.04 -0.04 3.22 3.24 1svlA1 VAL 350 H -0.00 0.53 -0.09 -0.55 8.24 8.13 1svlA1 VAL 350 HA -0.00 0.02 0.45 -0.75 4.13 3.84 1svlA1 VAL 350 HB -0.00 0.11 0.20 -0.04 2.12 2.38 1svlA1 VAL 350 HG13 -0.00 -0.02 -0.11 -0.04 0.97 0.80 1svlA1 VAL 350 HG23 0.00 0.03 0.05 -0.04 0.95 0.99 1svlA1 ASP 351 H -0.00 0.69 -0.04 -0.55 8.40 8.49 1svlA1 ASP 351 HA -0.00 -0.07 0.42 -0.75 4.63 4.22 1svlA1 ASP 351 HB2 -0.01 0.15 0.17 -0.04 2.71 2.98 1svlA1 ASP 351 HB3 -0.01 -0.04 -0.00 -0.04 2.70 2.61 1svlA1 SER 352 H -0.00 0.56 -0.18 -0.55 8.46 8.29 1svlA1 SER 352 HA 0.01 0.02 0.39 -0.75 4.49 4.16 1svlA1 SER 352 HB2 0.00 -0.01 0.09 -0.04 3.95 3.98 1svlA1 SER 352 HB3 0.00 0.08 0.15 -0.04 3.93 4.12 1svlA1 LEU 353 H -0.00 0.32 -0.30 -0.55 8.37 7.84 1svlA1 LEU 353 HA -0.00 0.13 0.74 -0.75 4.35 4.46 1svlA1 LEU 353 HB2 -0.00 0.16 0.20 -0.04 1.64 1.96 1svlA1 LEU 353 HB3 -0.00 -0.07 0.01 -0.04 1.64 1.54 1svlA1 LEU 353 HG -0.00 -0.07 0.06 -0.04 1.64 1.58 1svlA1 LEU 353 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.86 1svlA1 LEU 353 HD23 -0.00 0.00 0.01 -0.04 0.89 0.86 1svlA1 GLN 354 H -0.00 0.26 -0.02 -0.55 8.47 8.17 1svlA1 GLN 354 HA -0.00 0.22 1.11 -0.75 4.36 4.94 1svlA1 GLN 354 HB2 -0.00 0.00 0.00 -0.04 2.15 2.11 1svlA1 GLN 354 HB3 -0.00 -0.11 0.06 -0.04 2.02 1.93 1svlA1 GLN 354 HG2 -0.00 0.01 -0.10 -0.04 2.40 2.27 1svlA1 GLN 354 HG3 -0.00 0.04 -0.18 -0.04 2.39 2.21 1svlA1 GLN 354 HE21 0.00 -0.07 -0.01 -0.04 6.97 6.85 1svlA1 GLN 354 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.64 1svlA1 LEU 355 H -0.00 0.61 0.18 -0.55 8.37 8.61 1svlA1 LEU 355 HA -0.00 -0.01 0.61 -0.75 4.35 4.19 1svlA1 LEU 355 HB2 -0.00 0.27 0.10 -0.04 1.64 1.96 1svlA1 LEU 355 HB3 -0.01 -0.10 0.07 -0.04 1.64 1.56 1svlA1 LEU 355 HG -0.01 -0.03 0.09 -0.04 1.64 1.65 1svlA1 LEU 355 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.79 1svlA1 LEU 355 HD23 -0.01 -0.03 0.01 -0.04 0.89 0.83 1svlA1 THR 356 H -0.00 -0.02 0.21 -0.55 8.28 7.92 1svlA1 THR 356 HA 0.00 0.30 0.70 -0.75 4.39 4.64 1svlA1 THR 356 HB 0.01 0.05 0.17 -0.04 4.32 4.50 1svlA1 THR 356 HG23 0.00 0.04 0.07 -0.04 1.22 1.29 1svlA1 ARG 357 H 0.01 0.29 0.19 -0.55 8.46 8.41 1svlA1 ARG 357 HA 0.15 0.13 0.41 -0.75 4.34 4.28 1svlA1 ARG 357 HB2 -0.01 0.01 0.24 -0.04 1.90 2.10 1svlA1 ARG 357 HB3 0.06 0.01 0.14 -0.04 1.80 1.98 1svlA1 ARG 357 HG2 0.00 -0.04 0.12 -0.04 1.67 1.72 1svlA1 ARG 357 HG3 -0.04 -0.01 0.15 -0.04 1.67 1.73 1svlA1 ARG 357 HD2 -0.17 0.15 0.08 -0.04 3.22 3.24 1svlA1 ARG 357 HD3 -0.30 -0.04 0.17 -0.04 3.22 3.00 1svlA1 GLU 358 H -0.02 0.10 -0.19 -0.55 8.60 7.95 1svlA1 GLU 358 HA -0.11 0.13 0.41 -0.75 4.29 3.97 1svlA1 GLU 358 HB2 -0.07 0.10 0.08 -0.04 2.09 2.16 1svlA1 GLU 358 HB3 -0.03 -0.05 0.05 -0.04 1.99 1.92 1svlA1 GLU 358 HG2 -0.03 -0.00 -0.03 -0.04 2.34 2.24 1svlA1 GLU 358 HG3 -0.06 -0.06 -0.24 -0.04 2.34 1.93 1svlA1 GLN 359 H -0.03 0.21 -0.25 -0.55 8.47 7.85 1svlA1 GLN 359 HA -0.06 -0.01 0.54 -0.75 4.36 4.09 1svlA1 GLN 359 HB2 -0.02 0.13 0.20 -0.04 2.15 2.42 1svlA1 GLN 359 HB3 -0.03 0.01 0.07 -0.04 2.02 2.04 1svlA1 GLN 359 HG2 -0.01 -0.02 0.05 -0.04 2.40 2.37 1svlA1 GLN 359 HG3 -0.02 -0.06 0.07 -0.04 2.39 2.35 1svlA1 GLN 359 HE21 0.00 0.06 0.04 -0.04 6.97 7.03 1svlA1 GLN 359 HE22 -0.00 -0.04 0.04 -0.04 7.69 7.64 1svlA1 MET 360 H -0.05 0.55 -0.11 -0.55 8.47 8.32 1svlA1 MET 360 HA -0.09 -0.00 0.41 -0.75 4.52 4.08 1svlA1 MET 360 HB2 -0.03 0.19 0.20 -0.04 2.15 2.46 1svlA1 MET 360 HB3 -0.14 0.03 0.03 -0.04 2.03 1.90 1svlA1 MET 360 HG2 -0.01 -0.05 -0.05 -0.04 2.63 2.48 1svlA1 MET 360 HG3 0.01 0.07 -0.13 -0.04 2.56 2.47 1svlA1 MET 360 HE3 0.03 0.03 -0.14 -0.04 2.10 1.97 1svlA1 LEU 361 H -0.26 0.57 -0.08 -0.55 8.37 8.06 1svlA1 LEU 361 HA -0.54 0.13 0.44 -0.75 4.35 3.62 1svlA1 LEU 361 HB2 -0.39 0.14 0.13 -0.04 1.64 1.48 1svlA1 LEU 361 HB3 -0.36 0.01 0.13 -0.04 1.64 1.38 1svlA1 LEU 361 HG -0.37 0.00 -0.01 -0.04 1.64 1.22 1svlA1 LEU 361 HD13 -1.37 -0.05 -0.17 -0.04 0.93 -0.70 1svlA1 LEU 361 HD23 -0.35 0.01 0.04 -0.04 0.89 0.55 1svlA1 THR 362 H -0.22 0.44 -0.24 -0.55 8.28 7.71 1svlA1 THR 362 HA -0.23 -0.01 0.44 -0.75 4.39 3.83 1svlA1 THR 362 HB -0.07 0.11 0.21 -0.04 4.32 4.53 1svlA1 THR 362 HG23 0.01 -0.05 -0.08 -0.04 1.22 1.07 1svlA1 ASN 363 H -0.09 0.76 -0.02 -0.55 8.53 8.64 1svlA1 ASN 363 HA -0.00 -0.06 0.46 -0.75 4.76 4.40 1svlA1 ASN 363 HB2 -0.06 0.18 0.16 -0.04 2.88 3.12 1svlA1 ASN 363 HB3 -0.03 -0.04 0.04 -0.04 2.79 2.72 1svlA1 ASN 363 HD21 -0.02 -0.10 -0.04 -0.04 7.03 6.83 1svlA1 ASN 363 HD22 -0.04 0.04 -0.03 -0.04 7.74 7.67 1svlA1 ARG 364 H -0.11 0.57 -0.26 -0.55 8.46 8.11 1svlA1 ARG 364 HA -0.01 -0.03 0.39 -0.75 4.34 3.93 1svlA1 ARG 364 HB2 -0.17 0.07 0.13 -0.04 1.90 1.88 1svlA1 ARG 364 HB3 -0.13 0.25 0.27 -0.04 1.80 2.14 1svlA1 ARG 364 HG2 -0.04 0.12 0.06 -0.04 1.67 1.77 1svlA1 ARG 364 HG3 0.11 -0.09 -0.13 -0.04 1.67 1.51 1svlA1 ARG 364 HD2 -0.05 -0.11 -0.01 -0.04 3.22 3.01 1svlA1 ARG 364 HD3 -0.10 0.13 -0.27 -0.04 3.22 2.94 1svlA1 PHE 365 H 0.13 0.45 -0.20 -0.55 8.34 8.17 1svlA1 PHE 365 HA -0.03 0.03 0.51 -0.75 4.62 4.38 1svlA1 PHE 365 HB2 0.00 0.11 0.25 -0.04 3.15 3.47 1svlA1 PHE 365 HB3 0.03 -0.12 -0.02 -0.04 3.06 2.91 1svlA1 PHE 365 HD2 0.06 -0.05 -0.06 -0.04 7.28 7.19 1svlA1 PHE 365 HE2 0.02 0.08 -0.04 -0.04 7.38 7.39 1svlA1 PHE 365 HZ 0.01 -0.02 -0.07 -0.04 7.32 7.19 1svlA1 ASN 366 H 0.12 0.63 -0.01 -0.55 8.53 8.71 1svlA1 ASN 366 HA 0.08 -0.04 0.44 -0.75 4.76 4.49 1svlA1 ASN 366 HB2 0.04 0.17 0.19 -0.04 2.88 3.23 1svlA1 ASN 366 HB3 0.05 -0.04 0.02 -0.04 2.79 2.78 1svlA1 ASN 366 HD21 0.05 -0.11 -0.09 -0.04 7.03 6.83 1svlA1 ASN 366 HD22 0.03 0.05 -0.09 -0.04 7.74 7.70 1svlA1 ASP 367 H 0.04 0.52 -0.32 -0.55 8.40 8.10 1svlA1 ASP 367 HA 0.01 0.02 0.50 -0.75 4.63 4.40 1svlA1 ASP 367 HB2 0.01 0.25 0.15 -0.04 2.71 3.07 1svlA1 ASP 367 HB3 -0.01 -0.07 0.02 -0.04 2.70 2.60 1svlA1 LEU 368 H 0.00 0.48 -0.09 -0.55 8.37 8.22 1svlA1 LEU 368 HA -0.07 0.01 0.47 -0.75 4.35 4.00 1svlA1 LEU 368 HB2 -0.13 0.14 0.18 -0.04 1.64 1.80 1svlA1 LEU 368 HB3 -0.16 -0.13 0.00 -0.04 1.64 1.31 1svlA1 LEU 368 HG -0.01 0.26 0.10 -0.04 1.64 1.96 1svlA1 LEU 368 HD13 -0.09 0.01 -0.03 -0.04 0.93 0.79 1svlA1 LEU 368 HD23 -0.05 -0.03 -0.02 -0.04 0.89 0.75 1svlA1 LEU 369 H -0.05 0.54 -0.26 -0.55 8.37 8.06 1svlA1 LEU 369 HA -0.23 0.01 0.40 -0.75 4.35 3.78 1svlA1 LEU 369 HB2 0.04 0.15 0.14 -0.04 1.64 1.93 1svlA1 LEU 369 HB3 0.12 -0.06 -0.02 -0.04 1.64 1.64 1svlA1 LEU 369 HG -0.12 0.18 -0.00 -0.04 1.64 1.66 1svlA1 LEU 369 HD13 0.07 -0.03 -0.10 -0.04 0.93 0.83 1svlA1 LEU 369 HD23 -0.54 -0.02 -0.07 -0.04 0.89 0.22 1svlA1 ASP 370 H 0.02 0.45 -0.25 -0.55 8.40 8.06 1svlA1 ASP 370 HA 0.09 0.02 0.50 -0.75 4.63 4.49 1svlA1 ASP 370 HB2 0.02 0.17 0.19 -0.04 2.71 3.04 1svlA1 ASP 370 HB3 0.03 -0.07 0.03 -0.04 2.70 2.65 1svlA1 ARG 371 H -0.03 0.50 -0.15 -0.55 8.46 8.22 1svlA1 ARG 371 HA -0.04 0.00 0.42 -0.75 4.34 3.96 1svlA1 ARG 371 HB2 -0.06 0.12 0.16 -0.04 1.90 2.08 1svlA1 ARG 371 HB3 -0.12 0.15 0.12 -0.04 1.80 1.90 1svlA1 ARG 371 HG2 -0.15 -0.08 0.03 -0.04 1.67 1.42 1svlA1 ARG 371 HG3 -0.07 -0.02 0.09 -0.04 1.67 1.62 1svlA1 ARG 371 HD2 -0.12 -0.02 0.01 -0.04 3.22 3.05 1svlA1 ARG 371 HD3 -0.07 -0.03 0.02 -0.04 3.22 3.10 1svlA1 MET 372 H -0.08 0.33 -0.48 -0.55 8.47 7.70 1svlA1 MET 372 HA -0.33 -0.02 0.47 -0.75 4.52 3.89 1svlA1 MET 372 HB2 -0.23 0.15 0.14 -0.04 2.15 2.17 1svlA1 MET 372 HB3 -0.32 -0.05 -0.04 -0.04 2.03 1.58 1svlA1 MET 372 HG2 -0.28 -0.10 -0.02 -0.04 2.63 2.19 1svlA1 MET 372 HG3 -0.27 0.23 0.04 -0.04 2.56 2.52 1svlA1 MET 372 HE3 -0.98 -0.01 -0.09 -0.04 2.10 0.98 1svlA1 ASP 373 H 0.22 0.51 -0.14 -0.55 8.40 8.44 1svlA1 ASP 373 HA 0.42 0.04 0.37 -0.75 4.63 4.70 1svlA1 ASP 373 HB2 0.15 0.12 0.15 -0.04 2.71 3.10 1svlA1 ASP 373 HB3 0.13 -0.07 0.06 -0.04 2.70 2.77 1svlA1 ILE 374 H 0.05 0.27 -0.53 -0.55 8.25 7.49 1svlA1 ILE 374 HA 0.08 0.08 0.69 -0.75 4.18 4.27 1svlA1 ILE 374 HB 0.00 0.07 0.14 -0.04 1.89 2.06 1svlA1 ILE 374 HG12 0.10 -0.05 -0.06 -0.04 1.49 1.45 1svlA1 ILE 374 HG13 0.07 0.07 -0.04 -0.04 1.21 1.27 1svlA1 ILE 374 HG23 0.10 -0.02 -0.11 -0.04 0.93 0.86 1svlA1 ILE 374 HD13 0.02 -0.03 -0.04 -0.04 0.88 0.79 1svlA1 MET 375 H -0.16 0.59 0.13 -0.55 8.47 8.48 1svlA1 MET 375 HA -0.13 -0.07 0.49 -0.75 4.52 4.05 1svlA1 MET 375 HB2 -0.51 -0.11 0.11 -0.04 2.15 1.60 1svlA1 MET 375 HB3 -0.33 0.07 0.18 -0.04 2.03 1.91 1svlA1 MET 375 HG2 -0.64 0.09 0.27 -0.04 2.63 2.31 1svlA1 MET 375 HG3 -2.14 -0.02 -0.15 -0.04 2.56 0.21 1svlA1 MET 375 HE3 -1.63 -0.02 -0.08 -0.04 2.10 0.32 1svlA1 PHE 376 H -0.04 0.40 -0.42 -0.55 8.34 7.73 1svlA1 PHE 376 HA 0.06 0.20 0.83 -0.75 4.62 4.96 1svlA1 PHE 376 HB2 0.29 0.18 0.02 -0.04 3.15 3.60 1svlA1 PHE 376 HB3 0.16 -0.07 0.15 -0.04 3.06 3.25 1svlA1 PHE 376 HD2 0.14 0.10 -0.13 -0.04 7.28 7.35 1svlA1 PHE 376 HE2 -0.31 -0.04 -0.27 -0.04 7.38 6.72 1svlA1 PHE 376 HZ -1.04 -0.04 -0.13 -0.04 7.32 6.07 1svlA1 GLY 377 H 0.09 0.35 -0.47 -0.55 8.43 7.85 1svlA1 GLY 377 HA2 0.07 0.13 0.71 -0.51 4.01 4.41 1svlA1 GLY 377 HA3 0.07 0.07 0.45 -0.51 4.01 4.10 1svlA1 SER 378 H 0.03 0.12 0.20 -0.55 8.46 8.26 1svlA1 SER 378 HA 0.03 0.14 0.49 -0.75 4.49 4.39 1svlA1 SER 378 HB2 0.00 0.03 0.09 -0.04 3.95 4.03 1svlA1 SER 378 HB3 0.01 -0.02 0.14 -0.04 3.93 4.02 1svlA1 THR 379 H 0.03 -0.02 -0.05 -0.55 8.28 7.69 1svlA1 THR 379 HA 0.00 0.18 0.67 -0.75 4.39 4.49 1svlA1 THR 379 HB -0.01 0.21 0.18 -0.04 4.32 4.66 1svlA1 THR 379 HG23 -0.06 -0.04 0.01 -0.04 1.22 1.08 1svlA1 GLY 380 H 0.05 -0.02 -0.61 -0.55 8.43 7.30 1svlA1 GLY 380 HA2 0.02 -0.06 0.38 -0.51 4.01 3.84 1svlA1 GLY 380 HA3 0.03 0.08 0.29 -0.51 4.01 3.89 1svlA1 SER 381 H 0.01 -0.01 0.27 -0.55 8.46 8.18 1svlA1 SER 381 HA 0.05 0.23 0.84 -0.75 4.49 4.86 1svlA1 SER 381 HB2 0.05 -0.07 0.16 -0.04 3.95 4.05 1svlA1 SER 381 HB3 0.04 0.10 -0.01 -0.04 3.93 4.03 1svlA1 ALA 382 H 0.02 0.36 0.26 -0.55 8.40 8.49 1svlA1 ALA 382 HA 0.23 0.10 0.83 -0.75 4.34 4.74 1svlA1 ALA 382 HB3 -0.05 0.02 -0.01 -0.04 1.41 1.33 1svlA1 ASP 383 H 0.42 0.13 0.11 -0.55 8.40 8.52 1svlA1 ASP 383 HA 0.25 0.28 0.90 -0.75 4.63 5.30 1svlA1 ASP 383 HB2 0.12 0.17 0.03 -0.04 2.71 2.99 1svlA1 ASP 383 HB3 0.15 -0.05 0.20 -0.04 2.70 2.96 1svlA1 ILE 384 H 0.30 0.38 0.11 -0.55 8.25 8.49 1svlA1 ILE 384 HA -0.21 0.05 0.30 -0.75 4.18 3.56 1svlA1 ILE 384 HB -0.16 0.14 0.12 -0.04 1.89 1.94 1svlA1 ILE 384 HG12 0.09 0.09 -0.04 -0.04 1.49 1.59 1svlA1 ILE 384 HG13 0.13 -0.06 -0.15 -0.04 1.21 1.09 1svlA1 ILE 384 HG23 0.17 0.02 -0.00 -0.04 0.93 1.08 1svlA1 ILE 384 HD13 -0.84 -0.00 -0.00 -0.04 0.88 -0.01 1svlA1 GLU 385 H 0.22 0.12 -0.31 -0.55 8.60 8.08 1svlA1 GLU 385 HA 0.68 0.12 0.40 -0.75 4.29 4.73 1svlA1 GLU 385 HB2 0.08 -0.04 0.05 -0.04 2.09 2.15 1svlA1 GLU 385 HB3 0.13 0.04 -0.02 -0.04 1.99 2.10 1svlA1 GLU 385 HG2 -0.05 0.07 0.02 -0.04 2.34 2.34 1svlA1 GLU 385 HG3 0.05 -0.03 0.04 -0.04 2.34 2.36 1svlA1 GLU 386 H 0.12 0.24 -0.11 -0.55 8.60 8.30 1svlA1 GLU 386 HA -0.08 0.06 0.44 -0.75 4.29 3.95 1svlA1 GLU 386 HB2 -0.01 0.12 0.10 -0.04 2.09 2.26 1svlA1 GLU 386 HB3 -0.25 -0.04 -0.00 -0.04 1.99 1.66 1svlA1 GLU 386 HG2 -0.82 0.01 0.02 -0.04 2.34 1.50 1svlA1 GLU 386 HG3 -0.17 -0.04 0.07 -0.04 2.34 2.16 1svlA1 TRP 387 H 0.45 0.39 -0.27 -0.55 7.97 7.99 1svlA1 TRP 387 HA 0.13 0.03 0.45 -0.75 4.62 4.48 1svlA1 TRP 387 HB2 0.07 0.12 0.05 -0.04 3.23 3.43 1svlA1 TRP 387 HB3 0.13 0.00 -0.06 -0.04 3.23 3.26 1svlA1 TRP 387 HD1 0.35 0.28 -0.18 -0.04 7.22 7.63 1svlA1 TRP 387 HE1 0.12 -0.03 -0.05 -0.04 10.20 10.20 1svlA1 TRP 387 HE3 0.12 -0.03 -0.11 -0.04 7.59 7.53 1svlA1 TRP 387 HZ2 0.02 0.06 -0.05 -0.04 7.44 7.43 1svlA1 TRP 387 HZ3 0.05 -0.14 -0.00 -0.04 7.13 7.00 1svlA1 TRP 387 HH2 0.01 0.08 -0.03 -0.04 7.19 7.22 1svlA1 MET 388 H 0.08 0.54 -0.14 -0.55 8.47 8.41 1svlA1 MET 388 HA -0.15 0.06 0.45 -0.75 4.52 4.13 1svlA1 MET 388 HB2 -0.72 0.14 0.10 -0.04 2.15 1.63 1svlA1 MET 388 HB3 -0.45 0.07 0.02 -0.04 2.03 1.63 1svlA1 MET 388 HG2 -1.67 0.04 -0.04 -0.04 2.63 0.93 1svlA1 MET 388 HG3 -0.53 -0.07 -0.03 -0.04 2.56 1.89 1svlA1 MET 388 HE3 -0.46 0.03 -0.04 -0.04 2.10 1.59 1svlA1 ALA 389 H 0.09 0.35 -0.46 -0.55 8.40 7.83 1svlA1 ALA 389 HA 0.07 0.03 0.39 -0.75 4.34 4.08 1svlA1 ALA 389 HB3 0.24 0.08 0.08 -0.04 1.41 1.77 1svlA1 GLY 390 H 0.09 0.31 -0.48 -0.55 8.43 7.81 1svlA1 GLY 390 HA2 0.06 -0.01 0.40 -0.51 4.01 3.96 1svlA1 GLY 390 HA3 0.03 0.08 0.20 -0.51 4.01 3.81 1svlA1 VAL 391 H 0.11 0.36 -0.24 -0.55 8.24 7.92 1svlA1 VAL 391 HA 0.19 0.03 0.34 -0.75 4.13 3.94 1svlA1 VAL 391 HB 0.04 0.21 0.11 -0.04 2.12 2.44 1svlA1 VAL 391 HG13 0.15 -0.01 -0.13 -0.04 0.97 0.93 1svlA1 VAL 391 HG23 0.06 0.10 0.02 -0.04 0.95 1.09 1svlA1 ALA 392 H 0.11 0.39 -0.36 -0.55 8.40 8.00 1svlA1 ALA 392 HA 0.05 0.03 0.34 -0.75 4.34 4.01 1svlA1 ALA 392 HB3 -0.12 0.05 -0.03 -0.04 1.41 1.27 1svlA1 TRP 393 H 0.29 0.47 -0.18 -0.55 7.97 8.00 1svlA1 TRP 393 HA 0.03 0.03 0.37 -0.75 4.62 4.30 1svlA1 TRP 393 HB2 -0.02 0.03 0.11 -0.04 3.23 3.31 1svlA1 TRP 393 HB3 -0.01 0.06 0.13 -0.04 3.23 3.37 1svlA1 TRP 393 HD1 -0.01 -0.04 -0.00 -0.04 7.22 7.13 1svlA1 TRP 393 HE1 -0.02 0.28 0.14 -0.04 10.20 10.56 1svlA1 TRP 393 HE3 0.01 0.08 -0.24 -0.04 7.59 7.40 1svlA1 TRP 393 HZ2 -0.04 -0.00 -0.11 -0.04 7.44 7.25 1svlA1 TRP 393 HZ3 0.01 0.01 -0.09 -0.04 7.13 7.03 1svlA1 TRP 393 HH2 -0.01 -0.06 -0.11 -0.04 7.19 6.97 1svlA1 LEU 394 H 0.36 0.69 -0.15 -0.55 8.37 8.72 1svlA1 LEU 394 HA 0.13 0.00 0.41 -0.75 4.35 4.13 1svlA1 LEU 394 HB2 0.24 0.12 0.12 -0.04 1.64 2.08 1svlA1 LEU 394 HB3 0.19 -0.06 -0.05 -0.04 1.64 1.68 1svlA1 LEU 394 HG 0.45 -0.06 0.04 -0.04 1.64 2.04 1svlA1 LEU 394 HD13 0.19 0.02 -0.12 -0.04 0.93 0.97 1svlA1 LEU 394 HD23 0.30 0.03 0.00 -0.04 0.89 1.18 1svlA1 HIS 395 H 0.23 0.57 -0.31 -0.55 8.41 8.35 1svlA1 HIS 395 HA 0.01 -0.06 0.50 -0.75 4.63 4.32 1svlA1 HIS 395 HB2 0.23 0.14 0.11 -0.04 3.26 3.69 1svlA1 HIS 395 HB3 0.14 0.10 0.05 -0.04 3.20 3.44 1svlA1 HIS 395 HD2 -0.16 -0.02 0.04 -0.04 6.97 6.79 1svlA1 HIS 395 HE1 0.03 0.01 0.06 -0.04 7.75 7.80 1svlA1 CYS 396 H -0.11 0.40 -0.64 -0.55 8.50 7.60 1svlA1 CYS 396 HA -0.13 0.12 0.81 -0.75 4.58 4.63 1svlA1 CYS 396 HB2 -0.25 0.15 0.08 -0.04 2.97 2.90 1svlA1 CYS 396 HB3 -0.01 -0.08 0.07 -0.04 2.97 2.91 1svlA1 LEU 397 H -0.26 0.29 -0.20 -0.55 8.37 7.65 1svlA1 LEU 397 HA -0.40 0.04 0.48 -0.75 4.35 3.72 1svlA1 LEU 397 HB2 -0.42 -0.04 0.13 -0.04 1.64 1.27 1svlA1 LEU 397 HB3 -0.14 0.10 0.12 -0.04 1.64 1.68 1svlA1 LEU 397 HG -0.07 0.02 -0.07 -0.04 1.64 1.47 1svlA1 LEU 397 HD13 -0.18 -0.00 0.03 -0.04 0.93 0.74 1svlA1 LEU 397 HD23 0.21 -0.03 -0.01 -0.04 0.89 1.01 1svlA1 LEU 398 H -0.22 0.22 -0.15 -0.55 8.37 7.68 1svlA1 LEU 398 HA -0.25 0.21 0.68 -0.75 4.35 4.24 1svlA1 LEU 398 HB2 -0.23 -0.11 -0.10 -0.04 1.64 1.16 1svlA1 LEU 398 HB3 -0.29 0.09 -0.01 -0.04 1.64 1.39 1svlA1 LEU 398 HG -0.46 -0.04 -0.44 -0.04 1.64 0.66 1svlA1 LEU 398 HD13 -0.57 -0.03 -0.13 -0.04 0.93 0.17 1svlA1 LEU 398 HD23 -0.92 -0.00 0.05 -0.04 0.89 -0.02 1svlA1 PRO 399 HA -0.15 0.04 0.49 -0.51 4.44 4.32 1svlA1 PRO 399 HB2 -0.09 0.02 0.05 -0.04 2.28 2.22 1svlA1 PRO 399 HB3 -0.08 0.01 0.08 -0.04 2.02 1.99 1svlA1 PRO 399 HG2 -0.11 0.04 0.08 -0.04 2.03 2.00 1svlA1 PRO 399 HG3 -0.11 0.06 0.05 -0.04 2.03 1.99 1svlA1 PRO 399 HD2 -0.19 0.10 0.19 -0.04 3.68 3.74 1svlA1 PRO 399 HD3 -0.19 0.20 0.20 -0.04 3.65 3.82 1svlA1 LYS 400 H -0.16 0.16 0.22 -0.55 8.42 8.09 1svlA1 LYS 400 HA -0.07 0.01 0.38 -0.75 4.32 3.89 1svlA1 LYS 400 HB2 -0.03 0.21 -0.07 -0.04 1.87 1.94 1svlA1 LYS 400 HB3 0.01 -0.09 0.18 -0.04 1.79 1.84 1svlA1 LYS 400 HG2 0.01 0.01 0.05 -0.04 1.46 1.49 1svlA1 LYS 400 HG3 -0.03 -0.04 -0.11 -0.04 1.46 1.24 1svlA1 LYS 400 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 1svlA1 LYS 400 HD3 -0.00 0.04 -0.06 -0.04 1.68 1.62 1svlA1 LYS 400 HE2 0.03 0.03 -0.01 -0.04 2.99 3.00 1svlA1 LYS 400 HE3 0.03 -0.06 0.01 -0.04 2.99 2.94 1svlA1 MET 401 H -0.35 0.31 -0.08 -0.55 8.47 7.80 1svlA1 MET 401 HA -0.06 0.10 0.22 -0.75 4.52 4.02 1svlA1 MET 401 HB2 -0.18 0.19 0.11 -0.04 2.15 2.22 1svlA1 MET 401 HB3 -0.04 -0.06 0.10 -0.04 2.03 1.98 1svlA1 MET 401 HG2 0.05 0.20 -0.16 -0.04 2.63 2.68 1svlA1 MET 401 HG3 0.09 -0.07 -0.30 -0.04 2.56 2.24 1svlA1 MET 401 HE3 -0.04 -0.00 -0.05 -0.04 2.10 1.96 1svlA1 ASP 402 H 0.05 0.13 -0.17 -0.55 8.40 7.86 1svlA1 ASP 402 HA 0.10 0.08 0.33 -0.75 4.63 4.38 1svlA1 ASP 402 HB2 0.04 0.05 -0.01 -0.04 2.71 2.74 1svlA1 ASP 402 HB3 -0.33 0.04 0.02 -0.04 2.70 2.39 1svlA1 SER 403 H 0.06 0.30 -0.41 -0.55 8.46 7.86 1svlA1 SER 403 HA 0.19 0.08 0.58 -0.75 4.49 4.59 1svlA1 SER 403 HB2 0.08 0.18 0.09 -0.04 3.95 4.26 1svlA1 SER 403 HB3 0.13 0.00 0.01 -0.04 3.93 4.03 1svlA1 VAL 404 H 0.11 0.39 -0.08 -0.55 8.24 8.11 1svlA1 VAL 404 HA 0.33 0.05 0.38 -0.75 4.13 4.13 1svlA1 VAL 404 HB 0.10 0.14 0.15 -0.04 2.12 2.47 1svlA1 VAL 404 HG13 0.30 -0.02 -0.20 -0.04 0.97 1.01 1svlA1 VAL 404 HG23 0.01 0.05 -0.05 -0.04 0.95 0.92 1svlA1 VAL 405 H 0.17 0.50 -0.15 -0.55 8.24 8.21 1svlA1 VAL 405 HA 0.17 0.04 0.34 -0.75 4.13 3.92 1svlA1 VAL 405 HB 0.17 0.04 0.07 -0.04 2.12 2.36 1svlA1 VAL 405 HG13 0.16 -0.00 -0.16 -0.04 0.97 0.93 1svlA1 VAL 405 HG23 0.12 0.03 -0.05 -0.04 0.95 1.02 1svlA1 TYR 406 H 0.26 0.51 -0.14 -0.55 8.29 8.38 1svlA1 TYR 406 HA 0.05 0.00 0.32 -0.75 4.56 4.18 1svlA1 TYR 406 HB2 0.05 0.06 0.15 -0.04 3.06 3.28 1svlA1 TYR 406 HB3 0.08 -0.00 0.16 -0.04 2.98 3.17 1svlA1 TYR 406 HD2 -0.01 -0.00 -0.06 -0.04 7.15 7.04 1svlA1 TYR 406 HE2 -0.06 0.06 -0.02 -0.04 6.85 6.79 1svlA1 ASP 407 H 0.26 0.70 -0.21 -0.55 8.40 8.61 1svlA1 ASP 407 HA -0.01 -0.02 0.44 -0.75 4.63 4.29 1svlA1 ASP 407 HB2 0.52 0.12 0.10 -0.04 2.71 3.40 1svlA1 ASP 407 HB3 0.43 -0.05 -0.02 -0.04 2.70 3.03 1svlA1 PHE 408 H 0.16 0.53 -0.24 -0.55 8.34 8.24 1svlA1 PHE 408 HA -1.13 0.01 0.41 -0.75 4.62 3.16 1svlA1 PHE 408 HB2 -0.86 0.02 0.07 -0.04 3.15 2.33 1svlA1 PHE 408 HB3 -0.26 0.09 0.14 -0.04 3.06 2.99 1svlA1 PHE 408 HD2 -1.21 -0.00 -0.12 -0.04 7.28 5.90 1svlA1 PHE 408 HE2 -0.31 0.06 -0.15 -0.04 7.38 6.94 1svlA1 PHE 408 HZ -0.24 -0.01 -0.18 -0.04 7.32 6.84 1svlA1 LEU 409 H -0.07 0.59 -0.12 -0.55 8.37 8.23 1svlA1 LEU 409 HA -0.29 0.02 0.37 -0.75 4.35 3.70 1svlA1 LEU 409 HB2 -0.22 0.15 0.14 -0.04 1.64 1.67 1svlA1 LEU 409 HB3 -0.16 -0.06 -0.02 -0.04 1.64 1.36 1svlA1 LEU 409 HG 0.12 0.17 -0.03 -0.04 1.64 1.85 1svlA1 LEU 409 HD13 0.22 -0.03 -0.08 -0.04 0.93 1.00 1svlA1 LEU 409 HD23 0.13 -0.01 -0.08 -0.04 0.89 0.88 1svlA1 LYS 410 H -0.40 0.47 -0.12 -0.55 8.42 7.81 1svlA1 LYS 410 HA -0.54 -0.04 0.41 -0.75 4.32 3.40 1svlA1 LYS 410 HB2 -0.12 0.11 0.11 -0.04 1.87 1.93 1svlA1 LYS 410 HB3 -0.13 -0.06 0.06 -0.04 1.79 1.61 1svlA1 LYS 410 HG2 -0.85 0.27 0.09 -0.04 1.46 0.93 1svlA1 LYS 410 HG3 -0.30 -0.07 0.02 -0.04 1.46 1.07 1svlA1 LYS 410 HD2 -0.49 -0.09 -0.08 -0.04 1.69 1.00 1svlA1 LYS 410 HD3 -0.72 0.02 0.01 -0.04 1.68 0.95 1svlA1 LYS 410 HE2 -0.06 -0.01 0.01 -0.04 2.99 2.89 1svlA1 LYS 410 HE3 -0.51 -0.02 0.05 -0.04 2.99 2.47 1svlA1 CYS 411 H -0.23 0.51 -0.21 -0.55 8.50 8.02 1svlA1 CYS 411 HA 0.02 -0.03 0.44 -0.75 4.58 4.26 1svlA1 CYS 411 HB2 0.11 -0.02 0.12 -0.04 2.97 3.13 1svlA1 CYS 411 HB3 -0.51 0.13 0.18 -0.04 2.97 2.73 1svlA1 MET 412 H -0.62 0.54 -0.08 -0.55 8.47 7.76 1svlA1 MET 412 HA -0.47 0.06 0.44 -0.75 4.52 3.79 1svlA1 MET 412 HB2 -0.40 0.03 0.13 -0.04 2.15 1.87 1svlA1 MET 412 HB3 -0.43 0.03 -0.01 -0.04 2.03 1.57 1svlA1 MET 412 HG2 -1.78 0.14 -0.01 -0.04 2.63 0.94 1svlA1 MET 412 HG3 -0.77 -0.09 -0.09 -0.04 2.56 1.57 1svlA1 MET 412 HE3 -0.72 0.04 -0.04 -0.04 2.10 1.33 1svlA1 VAL 413 H -0.33 0.51 -0.14 -0.55 8.24 7.73 1svlA1 VAL 413 HA -0.10 0.03 0.42 -0.75 4.13 3.72 1svlA1 VAL 413 HB -0.51 0.08 0.18 -0.04 2.12 1.82 1svlA1 VAL 413 HG13 -0.22 -0.07 -0.18 -0.04 0.97 0.47 1svlA1 VAL 413 HG23 -0.13 0.03 -0.03 -0.04 0.95 0.77 1svlA1 TYR 414 H -0.38 0.66 0.06 -0.55 8.29 8.08 1svlA1 TYR 414 HA -0.06 -0.06 0.45 -0.75 4.56 4.14 1svlA1 TYR 414 HB2 -0.06 0.11 0.13 -0.04 3.06 3.19 1svlA1 TYR 414 HB3 -0.04 -0.07 0.06 -0.04 2.98 2.88 1svlA1 TYR 414 HD2 -0.04 0.01 -0.04 -0.04 7.15 7.04 1svlA1 TYR 414 HE2 -0.03 -0.06 -0.01 -0.04 6.85 6.72 1svlA1 ASN 415 H -0.09 0.42 -0.33 -0.55 8.53 7.98 1svlA1 ASN 415 HA -0.10 0.06 0.29 -0.75 4.76 4.25 1svlA1 ASN 415 HB2 -0.17 0.17 -0.08 -0.04 2.88 2.75 1svlA1 ASN 415 HB3 -0.06 -0.00 -0.08 -0.04 2.79 2.61 1svlA1 ASN 415 HD21 -0.08 0.03 0.03 -0.04 7.03 6.96 1svlA1 ASN 415 HD22 -0.08 -0.08 0.07 -0.04 7.74 7.60 1svlA1 ILE 416 H 0.04 0.05 -0.27 -0.55 8.25 7.52 1svlA1 ILE 416 HA 0.02 0.14 0.47 -0.75 4.18 4.05 1svlA1 ILE 416 HB 0.04 -0.03 0.04 -0.04 1.89 1.91 1svlA1 ILE 416 HG12 -0.00 0.02 -0.01 -0.04 1.49 1.46 1svlA1 ILE 416 HG13 0.08 -0.04 -0.13 -0.04 1.21 1.08 1svlA1 ILE 416 HG23 0.01 0.03 -0.08 -0.04 0.93 0.84 1svlA1 ILE 416 HD13 -0.06 -0.03 0.00 -0.04 0.88 0.75 1svlA1 PRO 417 HA 0.04 0.36 0.44 -0.51 4.44 4.77 1svlA1 PRO 417 HB2 0.01 -0.11 0.05 -0.04 2.28 2.20 1svlA1 PRO 417 HB3 0.02 -0.06 -0.07 -0.04 2.02 1.86 1svlA1 PRO 417 HG2 0.00 -0.09 0.14 -0.04 2.03 2.04 1svlA1 PRO 417 HG3 0.01 0.36 0.16 -0.04 2.03 2.52 1svlA1 PRO 417 HD2 0.01 -0.04 0.22 -0.04 3.68 3.82 1svlA1 PRO 417 HD3 0.01 0.28 0.34 -0.04 3.65 4.24 1svlA1 LYS 418 H 0.06 0.59 0.34 -0.55 8.42 8.85 1svlA1 LYS 418 HA 0.05 -0.02 0.40 -0.75 4.32 4.00 1svlA1 LYS 418 HB2 0.03 0.29 0.05 -0.04 1.87 2.20 1svlA1 LYS 418 HB3 0.03 -0.03 0.13 -0.04 1.79 1.89 1svlA1 LYS 418 HG2 0.01 -0.04 0.01 -0.04 1.46 1.40 1svlA1 LYS 418 HG3 0.02 -0.05 -0.21 -0.04 1.46 1.18 1svlA1 LYS 418 HD2 0.01 0.07 -0.12 -0.04 1.69 1.61 1svlA1 LYS 418 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.58 1svlA1 LYS 418 HE2 0.00 -0.05 -0.05 -0.04 2.99 2.85 1svlA1 LYS 418 HE3 0.01 0.00 -0.09 -0.04 2.99 2.87 1svlA1 LYS 419 H 0.07 0.67 -0.62 -0.55 8.42 7.99 1svlA1 LYS 419 HA 0.14 0.10 0.88 -0.75 4.32 4.69 1svlA1 LYS 419 HB2 0.08 0.06 0.07 -0.04 1.87 2.04 1svlA1 LYS 419 HB3 0.12 -0.10 0.15 -0.04 1.79 1.92 1svlA1 LYS 419 HG2 0.07 0.02 -0.17 -0.04 1.46 1.34 1svlA1 LYS 419 HG3 0.06 0.17 -0.32 -0.04 1.46 1.32 1svlA1 LYS 419 HD2 0.04 -0.00 -0.05 -0.04 1.69 1.64 1svlA1 LYS 419 HD3 0.06 -0.06 -0.01 -0.04 1.68 1.63 1svlA1 LYS 419 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.94 1svlA1 LYS 419 HE3 0.03 0.04 -0.05 -0.04 2.99 2.96 1svlA1 ARG 420 H 0.17 0.11 -0.12 -0.55 8.46 8.06 1svlA1 ARG 420 HA -0.01 0.24 0.92 -0.75 4.34 4.73 1svlA1 ARG 420 HB2 0.17 0.14 0.00 -0.04 1.90 2.17 1svlA1 ARG 420 HB3 -0.12 -0.14 0.12 -0.04 1.80 1.61 1svlA1 ARG 420 HG2 -0.07 0.01 -0.09 -0.04 1.67 1.49 1svlA1 ARG 420 HG3 0.01 0.03 -0.47 -0.04 1.67 1.19 1svlA1 ARG 420 HD2 0.02 0.14 -0.33 -0.04 3.22 3.01 1svlA1 ARG 420 HD3 0.07 -0.12 -0.27 -0.04 3.22 2.85 1svlA1 TYR 421 H 0.35 0.12 0.06 -0.55 8.29 8.27 1svlA1 TYR 421 HA 0.32 0.44 1.27 -0.75 4.56 5.83 1svlA1 TYR 421 HB2 0.06 0.15 0.04 -0.04 3.06 3.27 1svlA1 TYR 421 HB3 0.37 -0.07 -0.18 -0.04 2.98 3.06 1svlA1 TYR 421 HD2 0.24 0.01 -0.28 -0.04 7.15 7.08 1svlA1 TYR 421 HE2 0.29 0.13 -0.14 -0.04 6.85 7.08 1svlA1 TRP 422 H 0.58 0.55 0.36 -0.55 7.97 8.92 1svlA1 TRP 422 HA 0.33 0.21 0.96 -0.75 4.62 5.36 1svlA1 TRP 422 HB2 0.26 0.03 0.12 -0.04 3.23 3.60 1svlA1 TRP 422 HB3 0.37 -0.05 -0.10 -0.04 3.23 3.41 1svlA1 TRP 422 HD1 0.22 -0.06 -0.79 -0.04 7.22 6.55 1svlA1 TRP 422 HE1 0.13 0.06 -0.18 -0.04 10.20 10.17 1svlA1 TRP 422 HE3 0.46 -0.06 -0.14 -0.04 7.59 7.82 1svlA1 TRP 422 HZ2 0.14 0.04 -0.25 -0.04 7.44 7.34 1svlA1 TRP 422 HZ3 0.19 -0.05 -0.07 -0.04 7.13 7.16 1svlA1 TRP 422 HH2 0.18 0.01 -0.07 -0.04 7.19 7.27 1svlA1 LEU 423 H 0.14 0.74 0.42 -0.55 8.37 9.13 1svlA1 LEU 423 HA -0.11 0.17 0.97 -0.75 4.35 4.62 1svlA1 LEU 423 HB2 -1.08 0.05 0.06 -0.04 1.64 0.63 1svlA1 LEU 423 HB3 -0.25 -0.10 0.17 -0.04 1.64 1.42 1svlA1 LEU 423 HG -1.30 -0.01 -0.09 -0.04 1.64 0.20 1svlA1 LEU 423 HD13 -0.29 -0.01 -0.10 -0.04 0.93 0.48 1svlA1 LEU 423 HD23 -0.10 0.02 -0.23 -0.04 0.89 0.53 1svlA1 PHE 424 H 0.22 0.80 0.38 -0.55 8.34 9.18 1svlA1 PHE 424 HA 0.26 0.19 0.86 -0.75 4.62 5.17 1svlA1 PHE 424 HB2 -0.02 -0.02 0.22 -0.04 3.15 3.30 1svlA1 PHE 424 HB3 -0.27 -0.12 0.07 -0.04 3.06 2.69 1svlA1 PHE 424 HD2 0.05 0.01 -0.32 -0.04 7.28 6.98 1svlA1 PHE 424 HE2 0.27 -0.02 -0.21 -0.04 7.38 7.38 1svlA1 PHE 424 HZ -0.11 0.04 -0.17 -0.04 7.32 7.05 1svlA1 LYS 425 H 0.23 0.72 0.34 -0.55 8.42 9.16 1svlA1 LYS 425 HA 0.07 0.45 1.13 -0.75 4.32 5.22 1svlA1 LYS 425 HB2 0.03 -0.06 -0.22 -0.04 1.87 1.58 1svlA1 LYS 425 HB3 0.05 -0.04 -0.03 -0.04 1.79 1.74 1svlA1 LYS 425 HG2 0.05 -0.09 -0.11 -0.04 1.46 1.27 1svlA1 LYS 425 HG3 0.06 0.20 0.00 -0.04 1.46 1.68 1svlA1 LYS 425 HD2 -0.00 -0.04 -0.09 -0.04 1.69 1.52 1svlA1 LYS 425 HD3 0.02 -0.04 -0.09 -0.04 1.68 1.53 1svlA1 LYS 425 HE2 0.04 -0.10 -0.03 -0.04 2.99 2.86 1svlA1 LYS 425 HE3 0.07 0.03 0.06 -0.04 2.99 3.11 1svlA1 GLY 426 H 0.06 0.41 0.27 -0.55 8.43 8.63 1svlA1 GLY 426 HA2 0.05 0.03 0.38 -0.51 4.01 3.96 1svlA1 GLY 426 HA3 0.09 0.21 0.71 -0.51 4.01 4.51 1svlA1 PRO 427 HA -0.00 -0.03 0.49 -0.51 4.44 4.39 1svlA1 PRO 427 HB2 0.00 0.11 -0.02 -0.04 2.28 2.34 1svlA1 PRO 427 HB3 -0.01 0.00 0.16 -0.04 2.02 2.13 1svlA1 PRO 427 HG2 -0.00 0.07 0.14 -0.04 2.03 2.20 1svlA1 PRO 427 HG3 -0.00 0.01 0.13 -0.04 2.03 2.12 1svlA1 PRO 427 HD2 0.03 0.24 0.26 -0.04 3.68 4.18 1svlA1 PRO 427 HD3 0.02 0.13 0.29 -0.04 3.65 4.05 1svlA1 ILE 428 H -0.00 0.12 0.17 -0.55 8.25 7.98 1svlA1 ILE 428 HA 0.01 -0.02 0.42 -0.75 4.18 3.83 1svlA1 ILE 428 HB 0.00 0.05 0.09 -0.04 1.89 1.99 1svlA1 ILE 428 HG12 0.00 -0.05 0.14 -0.04 1.49 1.55 1svlA1 ILE 428 HG13 0.00 0.08 0.06 -0.04 1.21 1.32 1svlA1 ILE 428 HG23 0.01 0.01 -0.02 -0.04 0.93 0.88 1svlA1 ILE 428 HD13 0.03 0.00 0.03 -0.04 0.88 0.90 1svlA1 ASP 429 H 0.01 0.03 0.16 -0.55 8.40 8.05 1svlA1 ASP 429 HA 0.02 -0.09 0.33 -0.75 4.63 4.13 1svlA1 ASP 429 HB2 0.01 0.26 -0.08 -0.04 2.71 2.86 1svlA1 ASP 429 HB3 0.02 0.01 0.17 -0.04 2.70 2.86 1svlA1 SER 430 H 0.01 -0.02 -0.09 -0.55 8.46 7.82 1svlA1 SER 430 HA 0.05 0.26 0.70 -0.75 4.49 4.76 1svlA1 SER 430 HB2 0.13 -0.08 -0.48 -0.04 3.95 3.48 1svlA1 SER 430 HB3 0.04 0.08 -0.33 -0.04 3.93 3.68 1svlA1 GLY 431 H 0.02 -0.12 -0.02 -0.55 8.43 7.76 1svlA1 GLY 431 HA2 0.14 -0.01 0.21 -0.51 4.01 3.84 1svlA1 GLY 431 HA3 0.24 0.43 0.85 -0.51 4.01 5.02 1svlA1 LYS 432 H -0.31 0.08 -0.08 -0.55 8.42 7.56 1svlA1 LYS 432 HA -1.14 0.19 0.26 -0.75 4.32 2.87 1svlA1 LYS 432 HB2 -0.16 -0.13 0.05 -0.04 1.87 1.59 1svlA1 LYS 432 HB3 -0.16 0.05 -0.04 -0.04 1.79 1.61 1svlA1 LYS 432 HG2 -0.86 0.10 -0.23 -0.04 1.46 0.43 1svlA1 LYS 432 HG3 -0.30 -0.08 -0.14 -0.04 1.46 0.90 1svlA1 LYS 432 HD2 -0.04 0.05 -0.16 -0.04 1.69 1.49 1svlA1 LYS 432 HD3 -0.03 0.06 -0.28 -0.04 1.68 1.39 1svlA1 LYS 432 HE2 -0.03 -0.18 -0.14 -0.04 2.99 2.60 1svlA1 LYS 432 HE3 0.02 0.03 -0.52 -0.04 2.99 2.49 1svlA1 THR 433 H -0.06 0.05 -0.09 -0.55 8.28 7.63 1svlA1 THR 433 HA 0.02 0.12 0.46 -0.75 4.39 4.23 1svlA1 THR 433 HB 0.00 -0.03 0.02 -0.04 4.32 4.27 1svlA1 THR 433 HG23 0.01 0.04 -0.11 -0.04 1.22 1.11 1svlA1 THR 434 H 0.03 -0.03 -0.37 -0.55 8.28 7.36 1svlA1 THR 434 HA 0.05 0.06 0.29 -0.75 4.39 4.03 1svlA1 THR 434 HB 0.17 0.14 0.05 -0.04 4.32 4.63 1svlA1 THR 434 HG23 0.14 0.02 -0.23 -0.04 1.22 1.12 1svlA1 LEU 435 H 0.11 0.55 -0.19 -0.55 8.37 8.29 1svlA1 LEU 435 HA 0.16 0.10 0.39 -0.75 4.35 4.24 1svlA1 LEU 435 HB2 0.26 0.04 0.02 -0.04 1.64 1.92 1svlA1 LEU 435 HB3 0.24 0.05 0.03 -0.04 1.64 1.92 1svlA1 LEU 435 HG 0.29 -0.01 -0.27 -0.04 1.64 1.61 1svlA1 LEU 435 HD13 0.14 -0.01 -0.04 -0.04 0.93 0.98 1svlA1 LEU 435 HD23 0.04 0.01 -0.13 -0.04 0.89 0.77 1svlA1 ALA 436 H 0.18 0.48 -0.11 -0.55 8.40 8.41 1svlA1 ALA 436 HA 0.01 0.08 0.34 -0.75 4.34 4.02 1svlA1 ALA 436 HB3 -0.02 -0.01 0.01 -0.04 1.41 1.36 1svlA1 ALA 437 H 0.06 0.64 -0.24 -0.55 8.40 8.30 1svlA1 ALA 437 HA 0.03 0.01 0.40 -0.75 4.34 4.02 1svlA1 ALA 437 HB3 0.03 0.01 0.08 -0.04 1.41 1.49 1svlA1 ALA 438 H 0.08 0.41 -0.24 -0.55 8.40 8.10 1svlA1 ALA 438 HA 0.07 0.05 0.17 -0.75 4.34 3.88 1svlA1 ALA 438 HB3 0.10 0.02 -0.19 -0.04 1.41 1.30 1svlA1 LEU 439 H 0.06 0.52 -0.30 -0.55 8.37 8.10 1svlA1 LEU 439 HA 0.09 0.02 0.43 -0.75 4.35 4.13 1svlA1 LEU 439 HB2 -0.07 0.07 0.06 -0.04 1.64 1.66 1svlA1 LEU 439 HB3 -0.02 0.01 -0.09 -0.04 1.64 1.51 1svlA1 LEU 439 HG 0.03 0.11 -0.05 -0.04 1.64 1.69 1svlA1 LEU 439 HD13 -0.55 -0.02 -0.17 -0.04 0.93 0.15 1svlA1 LEU 439 HD23 0.08 -0.02 -0.08 -0.04 0.89 0.84 1svlA1 LEU 440 H 0.04 0.45 -0.33 -0.55 8.37 7.98 1svlA1 LEU 440 HA 0.06 0.10 0.22 -0.75 4.35 3.98 1svlA1 LEU 440 HB2 0.02 0.10 0.14 -0.04 1.64 1.87 1svlA1 LEU 440 HB3 0.02 -0.02 -0.15 -0.04 1.64 1.45 1svlA1 LEU 440 HG -0.00 0.02 -0.19 -0.04 1.64 1.43 1svlA1 LEU 440 HD13 -0.00 -0.04 -0.18 -0.04 0.93 0.66 1svlA1 LEU 440 HD23 0.00 0.06 -0.46 -0.04 0.89 0.46 1svlA1 GLU 441 H 0.05 0.39 -0.28 -0.55 8.60 8.20 1svlA1 GLU 441 HA 0.03 0.09 0.54 -0.75 4.29 4.19 1svlA1 GLU 441 HB2 0.04 0.12 0.16 -0.04 2.09 2.37 1svlA1 GLU 441 HB3 0.05 -0.05 0.18 -0.04 1.99 2.14 1svlA1 GLU 441 HG2 0.02 0.05 0.03 -0.04 2.34 2.40 1svlA1 GLU 441 HG3 0.03 0.05 0.09 -0.04 2.34 2.46 1svlA1 LEU 442 H 0.07 0.40 -0.21 -0.55 8.37 8.09 1svlA1 LEU 442 HA 0.04 -0.01 0.42 -0.75 4.35 4.05 1svlA1 LEU 442 HB2 0.07 -0.04 0.15 -0.04 1.64 1.77 1svlA1 LEU 442 HB3 0.13 0.07 0.13 -0.04 1.64 1.93 1svlA1 LEU 442 HG 0.30 0.06 -0.18 -0.04 1.64 1.78 1svlA1 LEU 442 HD13 -0.21 0.00 0.02 -0.04 0.93 0.70 1svlA1 LEU 442 HD23 0.16 -0.02 -0.11 -0.04 0.89 0.88 1svlA1 CYS 443 H 0.09 0.38 -0.21 -0.55 8.50 8.21 1svlA1 CYS 443 HA -0.06 0.14 0.92 -0.75 4.58 4.83 1svlA1 CYS 443 HB2 0.19 0.11 -0.05 -0.04 2.97 3.18 1svlA1 CYS 443 HB3 0.08 -0.02 0.03 -0.04 2.97 3.02 1svlA1 GLY 444 H 0.04 0.27 -0.17 -0.55 8.43 8.02 1svlA1 GLY 444 HA2 0.02 0.02 0.45 -0.51 4.01 3.99 1svlA1 GLY 444 HA3 -0.01 0.06 0.61 -0.51 4.01 4.16 1svlA1 GLY 445 H 0.02 0.20 0.26 -0.55 8.43 8.35 1svlA1 GLY 445 HA2 0.01 -0.04 0.42 -0.51 4.01 3.88 1svlA1 GLY 445 HA3 0.02 0.29 0.78 -0.51 4.01 4.59 1svlA1 LYS 446 H -0.05 0.40 0.32 -0.55 8.42 8.53 1svlA1 LYS 446 HA -0.01 0.15 1.04 -0.75 4.32 4.75 1svlA1 LYS 446 HB2 -0.05 0.04 -0.02 -0.04 1.87 1.80 1svlA1 LYS 446 HB3 -0.02 0.00 0.02 -0.04 1.79 1.76 1svlA1 LYS 446 HG2 -0.02 -0.06 -0.22 -0.04 1.46 1.12 1svlA1 LYS 446 HG3 -0.01 0.20 0.01 -0.04 1.46 1.62 1svlA1 LYS 446 HD2 0.00 -0.07 0.07 -0.04 1.69 1.65 1svlA1 LYS 446 HD3 -0.00 0.11 0.05 -0.04 1.68 1.80 1svlA1 LYS 446 HE2 0.00 -0.07 0.02 -0.04 2.99 2.90 1svlA1 LYS 446 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.93 1svlA1 ALA 447 H -0.01 0.17 0.20 -0.55 8.40 8.21 1svlA1 ALA 447 HA -0.04 0.18 0.91 -0.75 4.34 4.63 1svlA1 ALA 447 HB3 0.00 -0.02 0.07 -0.04 1.41 1.42 1svlA1 LEU 448 H -0.03 0.77 0.46 -0.55 8.37 9.01 1svlA1 LEU 448 HA 0.04 0.22 1.02 -0.75 4.35 4.88 1svlA1 LEU 448 HB2 0.05 -0.07 -0.09 -0.04 1.64 1.49 1svlA1 LEU 448 HB3 0.12 -0.02 -0.09 -0.04 1.64 1.61 1svlA1 LEU 448 HG -0.21 0.04 -0.26 -0.04 1.64 1.16 1svlA1 LEU 448 HD13 0.03 0.02 -0.18 -0.04 0.93 0.76 1svlA1 LEU 448 HD23 -0.01 0.07 -0.48 -0.04 0.89 0.43 1svlA1 ASN 449 H 0.09 0.26 0.10 -0.55 8.53 8.43 1svlA1 ASN 449 HA 0.09 0.24 0.93 -0.75 4.76 5.26 1svlA1 ASN 449 HB2 0.05 0.06 -0.03 -0.04 2.88 2.92 1svlA1 ASN 449 HB3 0.05 0.02 0.15 -0.04 2.79 2.96 1svlA1 ASN 449 HD21 0.02 0.06 -0.10 -0.04 7.03 6.97 1svlA1 ASN 449 HD22 0.03 0.02 -0.05 -0.04 7.74 7.70 1svlA1 VAL 450 H 0.10 0.26 0.01 -0.55 8.24 8.06 1svlA1 VAL 450 HA 0.04 0.21 0.74 -0.75 4.13 4.36 1svlA1 VAL 450 HB -0.11 -0.00 0.12 -0.04 2.12 2.09 1svlA1 VAL 450 HG13 0.06 0.02 -0.15 -0.04 0.97 0.86 1svlA1 VAL 450 HG23 -0.10 -0.00 -0.05 -0.04 0.95 0.75 1svlA1 ASN 451 H 0.01 0.15 -0.32 -0.55 8.53 7.83 1svlA1 ASN 451 HA -0.04 -0.05 0.61 -0.75 4.76 4.53 1svlA1 ASN 451 HB2 -0.00 0.11 0.15 -0.04 2.88 3.09 1svlA1 ASN 451 HB3 -0.02 -0.02 0.23 -0.04 2.79 2.93 1svlA1 ASN 451 HD21 -0.02 0.40 0.18 -0.04 7.03 7.55 1svlA1 ASN 451 HD22 0.01 0.02 0.08 -0.04 7.74 7.80 1svlA1 LEU 452 H -0.01 0.41 -0.76 -0.55 8.37 7.45 1svlA1 LEU 452 HA -0.00 0.20 0.76 -0.75 4.35 4.56 1svlA1 LEU 452 HB2 0.01 -0.02 -0.18 -0.04 1.64 1.40 1svlA1 LEU 452 HB3 0.01 0.06 -0.05 -0.04 1.64 1.62 1svlA1 LEU 452 HG 0.02 0.02 -0.09 -0.04 1.64 1.55 1svlA1 LEU 452 HD13 0.02 0.03 -0.49 -0.04 0.93 0.45 1svlA1 LEU 452 HD23 0.04 0.00 -0.05 -0.04 0.89 0.84 1svlA1 PRO 453 HA -0.01 0.07 0.52 -0.51 4.44 4.51 1svlA1 PRO 453 HB2 0.00 0.00 -0.08 -0.04 2.28 2.17 1svlA1 PRO 453 HB3 -0.00 0.05 0.06 -0.04 2.02 2.09 1svlA1 PRO 453 HG2 0.00 0.09 0.03 -0.04 2.03 2.11 1svlA1 PRO 453 HG3 -0.00 0.06 0.00 -0.04 2.03 2.05 1svlA1 PRO 453 HD2 0.01 0.11 0.09 -0.04 3.68 3.84 1svlA1 PRO 453 HD3 0.00 0.17 0.15 -0.04 3.65 3.94 1svlA1 LEU 454 H -0.02 0.18 0.16 -0.55 8.37 8.14 1svlA1 LEU 454 HA -0.04 0.09 0.37 -0.75 4.35 4.02 1svlA1 LEU 454 HB2 -0.02 -0.02 0.11 -0.04 1.64 1.66 1svlA1 LEU 454 HB3 -0.03 0.05 0.05 -0.04 1.64 1.67 1svlA1 LEU 454 HG -0.03 -0.03 0.12 -0.04 1.64 1.66 1svlA1 LEU 454 HD13 -0.03 0.01 0.03 -0.04 0.93 0.90 1svlA1 LEU 454 HD23 -0.06 0.02 0.05 -0.04 0.89 0.86 1svlA1 ASP 455 H -0.00 0.06 -0.49 -0.55 8.40 7.42 1svlA1 ASP 455 HA 0.01 0.13 0.65 -0.75 4.63 4.65 1svlA1 ASP 455 HB2 0.01 -0.01 0.11 -0.04 2.71 2.78 1svlA1 ASP 455 HB3 0.02 0.04 0.18 -0.04 2.70 2.90 1svlA1 ARG 456 H 0.02 -0.11 -0.24 -0.55 8.46 7.58 1svlA1 ARG 456 HA 0.11 0.02 0.39 -0.75 4.34 4.11 1svlA1 ARG 456 HB2 0.03 0.19 -0.10 -0.04 1.90 1.99 1svlA1 ARG 456 HB3 0.03 0.09 -0.15 -0.04 1.80 1.73 1svlA1 ARG 456 HG2 0.05 -0.04 0.04 -0.04 1.67 1.68 1svlA1 ARG 456 HG3 0.04 -0.02 0.14 -0.04 1.67 1.79 1svlA1 ARG 456 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.17 1svlA1 ARG 456 HD3 0.01 0.00 0.02 -0.04 3.22 3.21 1svlA1 LEU 457 H 0.01 0.09 0.08 -0.55 8.37 8.00 1svlA1 LEU 457 HA 0.03 0.10 0.43 -0.75 4.35 4.15 1svlA1 LEU 457 HB2 -0.03 0.06 0.14 -0.04 1.64 1.76 1svlA1 LEU 457 HB3 -0.06 0.05 0.05 -0.04 1.64 1.64 1svlA1 LEU 457 HG -0.04 0.00 -0.03 -0.04 1.64 1.54 1svlA1 LEU 457 HD13 -0.13 0.01 -0.01 -0.04 0.93 0.76 1svlA1 LEU 457 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.78 1svlA1 ASN 458 H -0.00 0.12 -0.03 -0.55 8.53 8.08 1svlA1 ASN 458 HA -0.05 0.11 0.35 -0.75 4.76 4.43 1svlA1 ASN 458 HB2 -0.08 -0.06 0.02 -0.04 2.88 2.72 1svlA1 ASN 458 HB3 -0.17 0.03 -0.04 -0.04 2.79 2.58 1svlA1 ASN 458 HD21 -0.04 0.04 0.03 -0.04 7.03 7.01 1svlA1 ASN 458 HD22 -0.08 -0.01 -0.01 -0.04 7.74 7.60 1svlA1 PHE 459 H 0.18 0.12 -0.36 -0.55 8.34 7.72 1svlA1 PHE 459 HA 0.02 0.17 0.55 -0.75 4.62 4.61 1svlA1 PHE 459 HB2 0.00 0.06 0.09 -0.04 3.15 3.27 1svlA1 PHE 459 HB3 0.02 0.05 -0.02 -0.04 3.06 3.07 1svlA1 PHE 459 HD2 -0.00 0.05 0.04 -0.04 7.28 7.33 1svlA1 PHE 459 HE2 -0.05 -0.22 0.06 -0.04 7.38 7.12 1svlA1 PHE 459 HZ -0.11 -0.09 0.05 -0.04 7.32 7.13 1svlA1 GLU 460 H 0.14 0.27 -0.10 -0.55 8.60 8.37 1svlA1 GLU 460 HA 0.12 0.06 0.50 -0.75 4.29 4.21 1svlA1 GLU 460 HB2 0.09 0.05 0.23 -0.04 2.09 2.42 1svlA1 GLU 460 HB3 0.11 -0.02 -0.04 -0.04 1.99 1.99 1svlA1 GLU 460 HG2 0.08 -0.03 0.08 -0.04 2.34 2.42 1svlA1 GLU 460 HG3 0.07 0.20 0.12 -0.04 2.34 2.69 1svlA1 LEU 461 H 0.08 0.51 -0.11 -0.55 8.37 8.31 1svlA1 LEU 461 HA 0.23 0.05 0.35 -0.75 4.35 4.22 1svlA1 LEU 461 HB2 0.06 0.10 0.07 -0.04 1.64 1.84 1svlA1 LEU 461 HB3 0.20 0.01 0.03 -0.04 1.64 1.84 1svlA1 LEU 461 HG -0.01 0.09 -0.03 -0.04 1.64 1.65 1svlA1 LEU 461 HD13 -0.38 -0.02 -0.06 -0.04 0.93 0.43 1svlA1 LEU 461 HD23 0.06 -0.00 -0.07 -0.04 0.89 0.83 1svlA1 GLY 462 H 0.09 0.25 -0.51 -0.55 8.43 7.71 1svlA1 GLY 462 HA2 0.08 -0.08 0.39 -0.51 4.01 3.89 1svlA1 GLY 462 HA3 0.05 0.35 0.37 -0.51 4.01 4.28 1svlA1 VAL 463 H 0.10 0.41 -0.43 -0.55 8.24 7.77 1svlA1 VAL 463 HA 0.05 0.02 0.37 -0.75 4.13 3.81 1svlA1 VAL 463 HB 0.05 0.14 0.07 -0.04 2.12 2.35 1svlA1 VAL 463 HG13 0.02 -0.01 -0.02 -0.04 0.97 0.91 1svlA1 VAL 463 HG23 0.07 -0.02 0.13 -0.04 0.95 1.09 1svlA1 ALA 464 H 0.07 0.35 -0.55 -0.55 8.40 7.72 1svlA1 ALA 464 HA -0.10 0.06 0.44 -0.75 4.34 3.99 1svlA1 ALA 464 HB3 -0.23 0.02 0.01 -0.04 1.41 1.17 1svlA1 ILE 465 H 0.01 0.34 -0.38 -0.55 8.25 7.67 1svlA1 ILE 465 HA -0.02 -0.04 0.30 -0.75 4.18 3.67 1svlA1 ILE 465 HB 0.01 0.06 0.03 -0.04 1.89 1.95 1svlA1 ILE 465 HG12 0.03 -0.02 -0.03 -0.04 1.49 1.43 1svlA1 ILE 465 HG13 0.04 0.08 0.06 -0.04 1.21 1.36 1svlA1 ILE 465 HG23 0.01 -0.02 -0.21 -0.04 0.93 0.66 1svlA1 ILE 465 HD13 0.02 -0.04 -0.20 -0.04 0.88 0.63 1svlA1 ASP 466 H -0.04 0.10 0.12 -0.55 8.40 8.04 1svlA1 ASP 466 HA -0.03 0.04 0.30 -0.75 4.63 4.18 1svlA1 ASP 466 HB2 -0.01 0.18 -0.17 -0.04 2.71 2.67 1svlA1 ASP 466 HB3 -0.01 -0.04 0.13 -0.04 2.70 2.74 1svlA1 GLN 467 H -0.08 0.57 -0.41 -0.55 8.47 8.00 1svlA1 GLN 467 HA -0.01 0.01 0.62 -0.75 4.36 4.22 1svlA1 GLN 467 HB2 -0.14 0.08 0.04 -0.04 2.15 2.09 1svlA1 GLN 467 HB3 -0.06 -0.07 0.13 -0.04 2.02 1.98 1svlA1 GLN 467 HG2 -0.06 0.19 -0.25 -0.04 2.40 2.24 1svlA1 GLN 467 HG3 -0.06 -0.14 0.03 -0.04 2.39 2.19 1svlA1 GLN 467 HE21 -0.01 -0.13 -0.11 -0.04 6.97 6.68 1svlA1 GLN 467 HE22 -0.02 0.45 -0.15 -0.04 7.69 7.93 1svlA1 PHE 468 H 0.12 0.06 0.11 -0.55 8.34 8.08 1svlA1 PHE 468 HA -0.10 0.06 0.47 -0.75 4.62 4.30 1svlA1 PHE 468 HB2 -0.07 -0.07 0.12 -0.04 3.15 3.09 1svlA1 PHE 468 HB3 -0.07 0.20 0.05 -0.04 3.06 3.20 1svlA1 PHE 468 HD2 -0.09 0.01 -0.07 -0.04 7.28 7.08 1svlA1 PHE 468 HE2 -0.16 -0.09 0.01 -0.04 7.38 7.10 1svlA1 PHE 468 HZ -0.20 -0.10 -0.11 -0.04 7.32 6.87 1svlA1 LEU 469 H 0.03 0.14 0.13 -0.55 8.37 8.12 1svlA1 LEU 469 HA -0.25 0.36 0.62 -0.75 4.35 4.32 1svlA1 LEU 469 HB2 -0.14 0.00 0.05 -0.04 1.64 1.51 1svlA1 LEU 469 HB3 -0.19 0.06 -0.21 -0.04 1.64 1.26 1svlA1 LEU 469 HG 0.13 0.29 -0.09 -0.04 1.64 1.93 1svlA1 LEU 469 HD13 0.02 -0.06 -0.48 -0.04 0.93 0.37 1svlA1 LEU 469 HD23 0.20 -0.02 -0.18 -0.04 0.89 0.85 1svlA1 VAL 470 H -0.16 0.61 0.33 -0.55 8.24 8.47 1svlA1 VAL 470 HA -0.12 0.21 0.95 -0.75 4.13 4.41 1svlA1 VAL 470 HB -0.29 0.08 -0.24 -0.04 2.12 1.63 1svlA1 VAL 470 HG13 -0.21 -0.00 -0.26 -0.04 0.97 0.46 1svlA1 VAL 470 HG23 -0.22 -0.05 -0.05 -0.04 0.95 0.59 1svlA1 VAL 471 H -0.12 0.59 0.32 -0.55 8.24 8.48 1svlA1 VAL 471 HA -0.02 0.23 1.02 -0.75 4.13 4.61 1svlA1 VAL 471 HB -0.04 -0.05 0.08 -0.04 2.12 2.07 1svlA1 VAL 471 HG13 -0.03 -0.05 -0.31 -0.04 0.97 0.55 1svlA1 VAL 471 HG23 -0.06 0.03 -0.21 -0.04 0.95 0.67 1svlA1 PHE 472 H 0.20 0.78 0.25 -0.55 8.34 9.02 1svlA1 PHE 472 HA 0.07 0.13 0.77 -0.75 4.62 4.83 1svlA1 PHE 472 HB2 0.12 0.04 0.32 -0.04 3.15 3.59 1svlA1 PHE 472 HB3 0.05 -0.08 0.07 -0.04 3.06 3.06 1svlA1 PHE 472 HD2 0.12 0.00 -0.10 -0.04 7.28 7.26 1svlA1 PHE 472 HE2 0.04 0.03 -0.15 -0.04 7.38 7.26 1svlA1 PHE 472 HZ 0.02 0.03 -0.11 -0.04 7.32 7.22 1svlA1 GLU 473 H 0.10 0.44 0.18 -0.55 8.60 8.76 1svlA1 GLU 473 HA 0.06 -0.07 0.52 -0.75 4.29 4.05 1svlA1 GLU 473 HB2 0.03 0.01 0.00 -0.04 2.09 2.09 1svlA1 GLU 473 HB3 0.05 0.07 0.04 -0.04 1.99 2.10 1svlA1 GLU 473 HG2 0.02 0.02 -0.09 -0.04 2.34 2.26 1svlA1 GLU 473 HG3 0.03 0.03 -0.31 -0.04 2.34 2.05 1svlA1 ASP 474 H 0.04 0.03 0.12 -0.55 8.40 8.04 1svlA1 ASP 474 HA 0.03 0.03 0.23 -0.75 4.63 4.17 1svlA1 ASP 474 HB2 0.03 -0.07 -0.03 -0.04 2.71 2.60 1svlA1 ASP 474 HB3 0.03 0.08 -0.12 -0.04 2.70 2.64 1svlA1 VAL 475 H 0.02 0.50 0.03 -0.55 8.24 8.23 1svlA1 VAL 475 HA -0.05 -0.04 0.50 -0.75 4.13 3.79 1svlA1 VAL 475 HB -0.10 -0.09 -0.20 -0.04 2.12 1.69 1svlA1 VAL 475 HG13 0.01 0.02 -0.14 -0.04 0.97 0.82 1svlA1 VAL 475 HG23 -0.02 0.09 -0.04 -0.04 0.95 0.93 1svlA1 LYS 476 H -0.16 0.00 0.18 -0.55 8.42 7.89 1svlA1 LYS 476 HA -1.05 0.23 0.80 -0.75 4.32 3.55 1svlA1 LYS 476 HB2 -0.13 -0.16 -0.04 -0.04 1.87 1.51 1svlA1 LYS 476 HB3 -0.18 0.13 -0.18 -0.04 1.79 1.52 1svlA1 LYS 476 HG2 0.09 0.03 -0.14 -0.04 1.46 1.40 1svlA1 LYS 476 HG3 -0.08 0.08 -0.43 -0.04 1.46 0.99 1svlA1 LYS 476 HD2 0.03 0.02 -0.04 -0.04 1.69 1.66 1svlA1 LYS 476 HD3 -0.02 -0.05 0.01 -0.04 1.68 1.58 1svlA1 LYS 476 HE2 0.02 0.01 -0.30 -0.04 2.99 2.67 1svlA1 LYS 476 HE3 0.08 0.00 -0.14 -0.04 2.99 2.89 1svlA1 GLY 477 H -1.07 0.39 0.14 -0.55 8.43 7.33 1svlA1 GLY 477 HA2 -0.11 0.26 0.83 -0.51 4.01 4.47 1svlA1 GLY 477 HA3 -0.13 0.08 0.23 -0.51 4.01 3.68 1svlA1 THR 478 H 0.00 0.18 0.23 -0.55 8.28 8.15 1svlA1 THR 478 HA 0.08 0.05 0.66 -0.75 4.39 4.43 1svlA1 THR 478 HB 0.02 0.02 0.23 -0.04 4.32 4.54 1svlA1 THR 478 HG23 0.02 0.01 -0.05 -0.04 1.22 1.16 1svlA1 GLY 479 H 0.09 0.15 0.17 -0.55 8.43 8.29 1svlA1 GLY 479 HA2 0.03 -0.04 0.41 -0.51 4.01 3.90 1svlA1 GLY 479 HA3 0.05 0.24 0.77 -0.51 4.01 4.56 1svlA1 GLY 480 H 0.01 0.18 0.18 -0.55 8.43 8.26 1svlA1 GLY 480 HA2 -0.02 0.03 0.40 -0.51 4.01 3.92 1svlA1 GLY 480 HA3 -0.03 0.19 0.48 -0.51 4.01 4.15 1svlA1 GLU 481 H 0.00 -0.05 -0.41 -0.55 8.60 7.60 1svlA1 GLU 481 HA -0.08 0.22 0.38 -0.75 4.29 4.05 1svlA1 GLU 481 HB2 0.01 -0.08 -0.02 -0.04 2.09 1.95 1svlA1 GLU 481 HB3 0.01 0.26 0.10 -0.04 1.99 2.32 1svlA1 GLU 481 HG2 0.11 0.39 0.01 -0.04 2.34 2.81 1svlA1 GLU 481 HG3 0.05 -0.30 -0.04 -0.04 2.34 2.01 1svlA1 SER 482 H -0.03 -0.02 -0.95 -0.55 8.46 6.90 1svlA1 SER 482 HA -0.02 0.11 0.45 -0.75 4.49 4.27 1svlA1 SER 482 HB2 -0.02 -0.04 0.04 -0.04 3.95 3.89 1svlA1 SER 482 HB3 -0.03 0.04 0.01 -0.04 3.93 3.91 1svlA1 ARG 483 H -0.07 0.46 -0.11 -0.55 8.46 8.18 1svlA1 ARG 483 HA -0.05 0.10 0.44 -0.75 4.34 4.08 1svlA1 ARG 483 HB2 -0.08 0.02 0.17 -0.04 1.90 1.97 1svlA1 ARG 483 HB3 -0.14 0.03 0.15 -0.04 1.80 1.81 1svlA1 ARG 483 HG2 -0.07 -0.00 0.20 -0.04 1.67 1.76 1svlA1 ARG 483 HG3 -0.05 0.00 0.10 -0.04 1.67 1.68 1svlA1 ARG 483 HD2 -0.12 -0.06 0.09 -0.04 3.22 3.09 1svlA1 ARG 483 HD3 -0.06 -0.04 0.09 -0.04 3.22 3.17 1svlA1 ASP 484 H -0.04 0.37 -1.13 -0.55 8.40 7.05 1svlA1 ASP 484 HA -0.02 0.02 0.21 -0.75 4.63 4.09 1svlA1 ASP 484 HB2 -0.02 -0.03 -0.18 -0.04 2.71 2.44 1svlA1 ASP 484 HB3 -0.03 0.15 0.10 -0.04 2.70 2.88 1svlA1 LEU 485 H -0.09 -0.06 -0.76 -0.55 8.37 6.91 1svlA1 LEU 485 HA -0.06 0.13 0.61 -0.75 4.35 4.27 1svlA1 LEU 485 HB2 -0.33 -0.08 0.02 -0.04 1.64 1.21 1svlA1 LEU 485 HB3 -0.68 0.02 -0.06 -0.04 1.64 0.89 1svlA1 LEU 485 HG -0.21 0.12 -0.12 -0.04 1.64 1.40 1svlA1 LEU 485 HD13 -0.62 -0.02 -0.13 -0.04 0.93 0.12 1svlA1 LEU 485 HD23 -0.17 -0.02 -0.04 -0.04 0.89 0.63 1svlA1 PRO 486 HA 0.05 0.02 0.34 -0.51 4.44 4.34 1svlA1 PRO 486 HB2 0.10 -0.01 -0.04 -0.04 2.28 2.28 1svlA1 PRO 486 HB3 0.05 0.02 0.11 -0.04 2.02 2.16 1svlA1 PRO 486 HG2 0.05 0.00 0.08 -0.04 2.03 2.13 1svlA1 PRO 486 HG3 0.03 0.08 0.10 -0.04 2.03 2.20 1svlA1 PRO 486 HD2 0.13 0.01 0.17 -0.04 3.68 3.95 1svlA1 PRO 486 HD3 0.02 0.38 0.40 -0.04 3.65 4.41 1svlA1 SER 487 H 0.05 0.11 0.16 -0.55 8.46 8.23 1svlA1 SER 487 HA 0.11 0.20 0.61 -0.75 4.49 4.65 1svlA1 SER 487 HB2 0.03 -0.04 0.01 -0.04 3.95 3.91 1svlA1 SER 487 HB3 0.04 0.02 0.07 -0.04 3.93 4.02 1svlA1 GLY 488 H 0.01 0.18 -0.14 -0.55 8.43 7.94 1svlA1 GLY 488 HA2 -0.02 0.19 0.53 -0.51 4.01 4.20 1svlA1 GLY 488 HA3 -0.06 0.01 0.12 -0.51 4.01 3.57 1svlA1 GLN 489 H -0.04 0.24 0.09 -0.55 8.47 8.22 1svlA1 GLN 489 HA -0.05 0.10 0.76 -0.75 4.36 4.42 1svlA1 GLN 489 HB2 -0.04 0.13 0.02 -0.04 2.15 2.22 1svlA1 GLN 489 HB3 -0.05 0.00 0.13 -0.04 2.02 2.07 1svlA1 GLN 489 HG2 -0.02 -0.02 -0.10 -0.04 2.40 2.22 1svlA1 GLN 489 HG3 -0.02 0.01 -0.03 -0.04 2.39 2.31 1svlA1 GLN 489 HE21 -0.02 0.03 0.01 -0.04 6.97 6.94 1svlA1 GLN 489 HE22 -0.02 -0.01 0.02 -0.04 7.69 7.63 1svlA1 GLY 490 H -0.08 -0.01 -0.12 -0.55 8.43 7.67 1svlA1 GLY 490 HA2 -0.09 0.17 0.13 -0.51 4.01 3.70 1svlA1 GLY 490 HA3 -0.11 -0.08 0.27 -0.51 4.01 3.59 1svlA1 ILE 491 H -0.13 0.51 -0.15 -0.55 8.25 7.93 1svlA1 ILE 491 HA -0.09 0.09 0.32 -0.75 4.18 3.75 1svlA1 ILE 491 HB -0.07 -0.10 0.11 -0.04 1.89 1.79 1svlA1 ILE 491 HG12 -0.21 0.15 -0.65 -0.04 1.49 0.74 1svlA1 ILE 491 HG13 -0.09 0.03 -0.21 -0.04 1.21 0.89 1svlA1 ILE 491 HG23 -0.02 0.03 -0.13 -0.04 0.93 0.77 1svlA1 ILE 491 HD13 -0.09 0.01 -0.28 -0.04 0.88 0.49 1svlA1 ASN 492 H -0.07 0.10 -0.04 -0.55 8.53 7.97 1svlA1 ASN 492 HA -0.06 0.03 0.38 -0.75 4.76 4.36 1svlA1 ASN 492 HB2 -0.05 0.06 0.15 -0.04 2.88 2.99 1svlA1 ASN 492 HB3 -0.05 0.02 0.05 -0.04 2.79 2.77 1svlA1 ASN 492 HD21 -0.02 -0.02 0.12 -0.04 7.03 7.07 1svlA1 ASN 492 HD22 -0.04 -0.00 0.15 -0.04 7.74 7.81 1svlA1 ASN 493 H -0.10 0.64 -0.20 -0.55 8.53 8.32 1svlA1 ASN 493 HA -0.12 0.00 0.41 -0.75 4.76 4.30 1svlA1 ASN 493 HB2 -0.14 0.13 0.11 -0.04 2.88 2.93 1svlA1 ASN 493 HB3 -0.14 -0.06 0.02 -0.04 2.79 2.56 1svlA1 ASN 493 HD21 -0.05 -0.09 -0.04 -0.04 7.03 6.80 1svlA1 ASN 493 HD22 -0.08 0.19 -0.21 -0.04 7.74 7.60 1svlA1 LEU 494 H -0.18 0.48 -0.12 -0.55 8.37 8.00 1svlA1 LEU 494 HA -0.36 0.05 0.44 -0.75 4.35 3.72 1svlA1 LEU 494 HB2 -0.18 0.08 0.17 -0.04 1.64 1.67 1svlA1 LEU 494 HB3 -0.25 -0.00 -0.06 -0.04 1.64 1.28 1svlA1 LEU 494 HG -0.38 0.06 0.03 -0.04 1.64 1.30 1svlA1 LEU 494 HD13 -0.16 -0.01 -0.09 -0.04 0.93 0.62 1svlA1 LEU 494 HD23 -1.13 -0.00 -0.04 -0.04 0.89 -0.33 1svlA1 ASP 495 H -0.12 0.66 -0.08 -0.55 8.40 8.31 1svlA1 ASP 495 HA -0.10 0.03 0.28 -0.75 4.63 4.09 1svlA1 ASP 495 HB2 -0.06 0.07 0.06 -0.04 2.71 2.74 1svlA1 ASP 495 HB3 -0.07 0.10 0.00 -0.04 2.70 2.70 1svlA1 ASN 496 H -0.14 0.29 -0.98 -0.55 8.53 7.15 1svlA1 ASN 496 HA -0.08 0.11 0.88 -0.75 4.76 4.92 1svlA1 ASN 496 HB2 -0.11 0.14 0.12 -0.04 2.88 2.99 1svlA1 ASN 496 HB3 -0.09 -0.08 0.21 -0.04 2.79 2.79 1svlA1 ASN 496 HD21 -0.05 -0.12 -0.04 -0.04 7.03 6.78 1svlA1 ASN 496 HD22 -0.07 0.49 0.01 -0.04 7.74 8.13 1svlA1 LEU 497 H -0.17 0.69 -0.20 -0.55 8.37 8.14 1svlA1 LEU 497 HA -0.12 0.13 0.90 -0.75 4.35 4.51 1svlA1 LEU 497 HB2 -0.33 0.14 0.20 -0.04 1.64 1.61 1svlA1 LEU 497 HB3 -0.41 -0.10 0.22 -0.04 1.64 1.31 1svlA1 LEU 497 HG -0.31 0.40 -0.05 -0.04 1.64 1.64 1svlA1 LEU 497 HD13 -0.48 -0.03 -0.06 -0.04 0.93 0.31 1svlA1 LEU 497 HD23 -0.66 0.01 -0.02 -0.04 0.89 0.17 1svlA1 ARG 498 H -0.07 0.20 -0.22 -0.55 8.46 7.82 1svlA1 ARG 498 HA -0.09 0.12 0.36 -0.75 4.34 3.98 1svlA1 ARG 498 HB2 -0.05 0.10 0.09 -0.04 1.90 1.99 1svlA1 ARG 498 HB3 -0.03 -0.07 0.08 -0.04 1.80 1.73 1svlA1 ARG 498 HG2 -0.03 -0.02 -0.26 -0.04 1.67 1.31 1svlA1 ARG 498 HG3 -0.05 0.07 0.01 -0.04 1.67 1.66 1svlA1 ARG 498 HD2 -0.02 0.02 -0.04 -0.04 3.22 3.14 1svlA1 ARG 498 HD3 -0.03 0.03 0.00 -0.04 3.22 3.18 1svlA1 ASP 499 H 0.02 0.11 -0.13 -0.55 8.40 7.85 1svlA1 ASP 499 HA -0.02 0.04 0.41 -0.75 4.63 4.31 1svlA1 ASP 499 HB2 -0.02 -0.01 0.02 -0.04 2.71 2.66 1svlA1 ASP 499 HB3 -0.09 0.08 -0.01 -0.04 2.70 2.64 1svlA1 TYR 500 H 0.20 0.11 -0.44 -0.55 8.29 7.61 1svlA1 TYR 500 HA -0.07 0.06 0.52 -0.75 4.56 4.32 1svlA1 TYR 500 HB2 -0.38 0.13 0.19 -0.04 3.06 2.96 1svlA1 TYR 500 HB3 -0.96 0.06 -0.01 -0.04 2.98 2.03 1svlA1 TYR 500 HD2 -0.53 -0.02 -0.02 -0.04 7.15 6.54 1svlA1 TYR 500 HE2 -0.06 0.01 -0.04 -0.04 6.85 6.72 1svlA1 LEU 501 H -0.06 0.46 0.06 -0.55 8.37 8.29 1svlA1 LEU 501 HA 0.08 0.13 0.30 -0.75 4.35 4.11 1svlA1 LEU 501 HB2 -0.17 -0.01 0.10 -0.04 1.64 1.51 1svlA1 LEU 501 HB3 -0.30 0.03 -0.02 -0.04 1.64 1.31 1svlA1 LEU 501 HG -0.30 0.05 0.02 -0.04 1.64 1.37 1svlA1 LEU 501 HD13 -0.45 -0.03 -0.10 -0.04 0.93 0.31 1svlA1 LEU 501 HD23 -0.78 -0.00 -0.11 -0.04 0.89 -0.04 1svlA1 ASP 502 H 0.00 0.62 -0.04 -0.55 8.40 8.43 1svlA1 ASP 502 HA 0.05 0.01 0.45 -0.75 4.63 4.39 1svlA1 ASP 502 HB2 0.00 -0.01 0.09 -0.04 2.71 2.75 1svlA1 ASP 502 HB3 0.01 -0.07 0.00 -0.04 2.70 2.60 1svlA1 GLY 503 H 0.05 0.30 -0.29 -0.55 8.43 7.95 1svlA1 GLY 503 HA2 0.06 0.05 0.31 -0.51 4.01 3.92 1svlA1 GLY 503 HA3 0.07 0.19 0.32 -0.51 4.01 4.08 1svlA1 SER 504 H 0.00 -0.02 -0.03 -0.55 8.46 7.86 1svlA1 SER 504 HA 0.00 0.22 0.75 -0.75 4.49 4.71 1svlA1 SER 504 HB2 -0.01 -0.09 0.04 -0.04 3.95 3.85 1svlA1 SER 504 HB3 -0.01 -0.02 0.00 -0.04 3.93 3.86 1svlA1 VAL 505 H -0.02 0.06 0.15 -0.55 8.24 7.87 1svlA1 VAL 505 HA -0.03 0.19 0.86 -0.75 4.13 4.40 1svlA1 VAL 505 HB -0.04 -0.06 0.05 -0.04 2.12 2.02 1svlA1 VAL 505 HG13 -0.05 0.06 -0.04 -0.04 0.97 0.91 1svlA1 VAL 505 HG23 -0.02 -0.01 -0.10 -0.04 0.95 0.77 1svlA1 LYS 506 H -0.04 0.07 0.06 -0.55 8.42 7.96 1svlA1 LYS 506 HA -0.04 0.18 0.26 -0.75 4.32 3.96 1svlA1 LYS 506 HB2 -0.04 -0.07 -0.07 -0.04 1.87 1.66 1svlA1 LYS 506 HB3 -0.03 0.03 -0.25 -0.04 1.79 1.50 1svlA1 LYS 506 HG2 -0.02 0.04 -0.21 -0.04 1.46 1.23 1svlA1 LYS 506 HG3 -0.02 -0.02 -0.03 -0.04 1.46 1.34 1svlA1 LYS 506 HD2 -0.02 -0.03 -0.14 -0.04 1.69 1.45 1svlA1 LYS 506 HD3 -0.02 0.05 -0.11 -0.04 1.68 1.57 1svlA1 LYS 506 HE2 -0.01 0.03 0.00 -0.04 2.99 2.97 1svlA1 LYS 506 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.97 1svlA1 VAL 507 H -0.09 0.79 0.33 -0.55 8.24 8.73 1svlA1 VAL 507 HA -0.20 0.13 0.86 -0.75 4.13 4.17 1svlA1 VAL 507 HB -0.74 -0.05 0.02 -0.04 2.12 1.30 1svlA1 VAL 507 HG13 -0.79 0.01 -0.23 -0.04 0.97 -0.07 1svlA1 VAL 507 HG23 -0.19 0.02 0.00 -0.04 0.95 0.74 1svlA1 ASN 508 H -0.07 0.12 0.11 -0.55 8.53 8.15 1svlA1 ASN 508 HA -0.01 0.17 0.84 -0.75 4.76 5.01 1svlA1 ASN 508 HB2 -0.00 -0.05 0.14 -0.04 2.88 2.94 1svlA1 ASN 508 HB3 -0.01 -0.00 -0.06 -0.04 2.79 2.68 1svlA1 ASN 508 HD21 -0.02 0.02 -0.03 -0.04 7.03 6.96 1svlA1 ASN 508 HD22 -0.01 -0.03 0.01 -0.04 7.74 7.67 1svlA1 LEU 509 H 0.03 0.70 0.30 -0.55 8.37 8.85 1svlA1 LEU 509 HA 0.10 0.08 0.79 -0.75 4.35 4.57 1svlA1 LEU 509 HB2 0.05 0.10 0.13 -0.04 1.64 1.89 1svlA1 LEU 509 HB3 0.09 0.01 -0.02 -0.04 1.64 1.68 1svlA1 LEU 509 HG 0.13 0.03 -0.17 -0.04 1.64 1.59 1svlA1 LEU 509 HD13 0.12 0.01 -0.16 -0.04 0.93 0.86 1svlA1 LEU 509 HD23 0.41 0.03 -0.22 -0.04 0.89 1.08 1svlA1 GLU 510 H -0.03 0.23 0.14 -0.55 8.60 8.39 1svlA1 GLU 510 HA -0.06 0.14 0.96 -0.75 4.29 4.57 1svlA1 GLU 510 HB2 -0.13 0.01 -0.21 -0.04 2.09 1.72 1svlA1 GLU 510 HB3 -0.27 0.02 -0.04 -0.04 1.99 1.66 1svlA1 GLU 510 HG2 -0.17 -0.05 -0.34 -0.04 2.34 1.74 1svlA1 GLU 510 HG3 -0.27 0.01 -0.22 -0.04 2.34 1.82 1svlA1 LYS 511 H -0.04 0.48 0.12 -0.55 8.42 8.42 1svlA1 LYS 511 HA 0.12 -0.01 0.57 -0.75 4.32 4.24 1svlA1 LYS 511 HB2 0.05 0.13 -0.27 -0.04 1.87 1.74 1svlA1 LYS 511 HB3 0.06 0.02 0.07 -0.04 1.79 1.90 1svlA1 LYS 511 HG2 0.13 -0.04 -0.14 -0.04 1.46 1.37 1svlA1 LYS 511 HG3 0.17 -0.02 0.02 -0.04 1.46 1.60 1svlA1 LYS 511 HD2 0.07 -0.04 -0.08 -0.04 1.69 1.61 1svlA1 LYS 511 HD3 0.07 0.20 -0.20 -0.04 1.68 1.71 1svlA1 LYS 511 HE2 0.05 -0.03 -0.04 -0.04 2.99 2.92 1svlA1 LYS 511 HE3 0.05 -0.07 -0.05 -0.04 2.99 2.89 1svlA1 LYS 512 H 0.61 0.06 0.11 -0.55 8.42 8.66 1svlA1 LYS 512 HA 0.32 0.01 0.34 -0.75 4.32 4.23 1svlA1 LYS 512 HB2 0.13 -0.03 -0.11 -0.04 1.87 1.81 1svlA1 LYS 512 HB3 0.11 0.36 0.62 -0.04 1.79 2.83 1svlA1 LYS 512 HG2 0.10 0.00 0.11 -0.04 1.46 1.63 1svlA1 LYS 512 HG3 0.09 -0.05 0.05 -0.04 1.46 1.51 1svlA1 LYS 512 HD2 0.06 -0.01 0.02 -0.04 1.69 1.72 1svlA1 LYS 512 HD3 0.06 0.05 0.06 -0.04 1.68 1.81 1svlA1 LYS 512 HE2 0.04 0.00 0.01 -0.04 2.99 3.00 1svlA1 LYS 512 HE3 0.03 -0.03 0.00 -0.04 2.99 2.95 1svlA1 HIS 513 H 0.45 0.01 0.05 -0.55 8.41 8.37 1svlA1 HIS 513 HA 0.07 -0.04 0.25 -0.75 4.63 4.16 1svlA1 HIS 513 HB2 0.09 0.10 -0.19 -0.04 3.26 3.21 1svlA1 HIS 513 HB3 0.06 0.03 0.20 -0.04 3.20 3.44 1svlA1 HIS 513 HD2 0.07 0.02 0.01 -0.04 6.97 7.02 1svlA1 HIS 513 HE1 0.07 0.01 0.00 -0.04 7.75 7.79 1svlA1 LEU 514 H -0.01 0.01 -0.37 -0.55 8.37 7.45 1svlA1 LEU 514 HA 0.01 0.01 0.34 -0.75 4.35 3.96 1svlA1 LEU 514 HB2 0.06 0.28 -0.05 -0.04 1.64 1.88 1svlA1 LEU 514 HB3 0.05 0.07 -0.21 -0.04 1.64 1.50 1svlA1 LEU 514 HG 0.02 0.02 -0.40 -0.04 1.64 1.24 1svlA1 LEU 514 HD13 0.02 -0.03 0.02 -0.04 0.93 0.89 1svlA1 LEU 514 HD23 0.03 0.01 -0.07 -0.04 0.89 0.81 1svlA1 ASN 515 H -0.01 0.17 -0.01 -0.55 8.53 8.13 1svlA1 ASN 515 HA -0.03 0.09 0.42 -0.75 4.76 4.48 1svlA1 ASN 515 HB2 -0.01 0.01 0.12 -0.04 2.88 2.95 1svlA1 ASN 515 HB3 -0.01 0.05 -0.05 -0.04 2.79 2.74 1svlA1 ASN 515 HD21 -0.02 0.00 -0.06 -0.04 7.03 6.91 1svlA1 ASN 515 HD22 -0.01 0.03 -0.01 -0.04 7.74 7.70 1svlA1 LYS 516 H -0.00 0.31 0.36 -0.55 8.42 8.53 1svlA1 LYS 516 HA 0.01 -0.02 0.25 -0.75 4.32 3.81 1svlA1 LYS 516 HB2 0.02 0.01 0.06 -0.04 1.87 1.92 1svlA1 LYS 516 HB3 0.02 -0.01 0.07 -0.04 1.79 1.82 1svlA1 LYS 516 HG2 0.03 0.06 0.23 -0.04 1.46 1.73 1svlA1 LYS 516 HG3 0.04 -0.01 0.11 -0.04 1.46 1.55 1svlA1 LYS 516 HD2 0.03 -0.05 0.04 -0.04 1.69 1.67 1svlA1 LYS 516 HD3 0.02 -0.09 -0.06 -0.04 1.68 1.51 1svlA1 LYS 516 HE2 0.06 0.13 0.06 -0.04 2.99 3.19 1svlA1 LYS 516 HE3 0.05 -0.05 0.09 -0.04 2.99 3.04 1svlA1 ARG 517 H 0.01 0.23 -0.53 -0.55 8.46 7.61 1svlA1 ARG 517 HA 0.00 0.01 0.36 -0.75 4.34 3.97 1svlA1 ARG 517 HB2 0.00 0.29 0.09 -0.04 1.90 2.24 1svlA1 ARG 517 HB3 0.01 -0.09 -0.20 -0.04 1.80 1.47 1svlA1 ARG 517 HG2 -0.00 -0.06 -0.31 -0.04 1.67 1.26 1svlA1 ARG 517 HG3 -0.00 0.01 -0.04 -0.04 1.67 1.60 1svlA1 ARG 517 HD2 -0.01 0.03 -0.04 -0.04 3.22 3.17 1svlA1 ARG 517 HD3 -0.00 -0.01 0.04 -0.04 3.22 3.21 1svlA1 THR 518 H -0.00 0.20 0.14 -0.55 8.28 8.07 1svlA1 THR 518 HA -0.01 0.20 0.93 -0.75 4.39 4.76 1svlA1 THR 518 HB -0.01 -0.01 0.14 -0.04 4.32 4.40 1svlA1 THR 518 HG23 -0.03 -0.00 -0.29 -0.04 1.22 0.86 1svlA1 GLN 519 H -0.01 0.58 0.30 -0.55 8.47 8.80 1svlA1 GLN 519 HA -0.01 0.11 0.64 -0.75 4.36 4.34 1svlA1 GLN 519 HB2 -0.02 0.08 0.06 -0.04 2.15 2.23 1svlA1 GLN 519 HB3 -0.01 0.01 -0.33 -0.04 2.02 1.65 1svlA1 GLN 519 HG2 0.02 -0.08 -0.23 -0.04 2.40 2.07 1svlA1 GLN 519 HG3 0.01 0.07 -0.60 -0.04 2.39 1.84 1svlA1 GLN 519 HE21 -0.10 -0.01 -0.01 -0.04 6.97 6.81 1svlA1 GLN 519 HE22 -0.08 0.34 -0.15 -0.04 7.69 7.76 1svlA1 ILE 520 H -0.01 0.18 0.11 -0.55 8.25 7.97 1svlA1 ILE 520 HA 0.00 0.03 0.44 -0.75 4.18 3.90 1svlA1 ILE 520 HB -0.02 0.00 0.11 -0.04 1.89 1.94 1svlA1 ILE 520 HG12 -0.02 -0.14 0.02 -0.04 1.49 1.31 1svlA1 ILE 520 HG13 -0.02 0.09 0.00 -0.04 1.21 1.24 1svlA1 ILE 520 HG23 0.01 0.10 -0.11 -0.04 0.93 0.89 1svlA1 ILE 520 HD13 -0.01 0.02 -0.37 -0.04 0.88 0.48 1svlA1 PHE 521 H 0.15 0.05 0.22 -0.55 8.34 8.21 1svlA1 PHE 521 HA 0.03 -0.02 0.30 -0.75 4.62 4.17 1svlA1 PHE 521 HB2 0.02 -0.19 0.18 -0.04 3.15 3.13 1svlA1 PHE 521 HB3 0.12 0.34 0.10 -0.04 3.06 3.57 1svlA1 PHE 521 HD2 0.26 0.09 -0.13 -0.04 7.28 7.46 1svlA1 PHE 521 HE2 0.24 -0.03 -0.08 -0.04 7.38 7.48 1svlA1 PHE 521 HZ 0.12 -0.12 -0.08 -0.04 7.32 7.20 1svlA1 PRO 522 HA -0.19 0.19 0.52 -0.51 4.44 4.44 1svlA1 PRO 522 HB2 -0.30 0.01 -0.16 -0.04 2.28 1.79 1svlA1 PRO 522 HB3 -0.27 0.29 -0.03 -0.04 2.02 1.97 1svlA1 PRO 522 HG2 -0.74 -0.12 -0.08 -0.04 2.03 1.05 1svlA1 PRO 522 HG3 -0.42 0.07 -0.04 -0.04 2.03 1.59 1svlA1 PRO 522 HD2 -1.52 -0.11 0.11 -0.04 3.68 2.12 1svlA1 PRO 522 HD3 -0.39 0.14 0.07 -0.04 3.65 3.42 1svlA1 PRO 523 HA -0.32 0.07 0.52 -0.51 4.44 4.20 1svlA1 PRO 523 HB2 -0.37 0.08 0.23 -0.04 2.28 2.17 1svlA1 PRO 523 HB3 -0.21 0.01 0.16 -0.04 2.02 1.94 1svlA1 PRO 523 HG2 -0.44 -0.09 0.09 -0.04 2.03 1.54 1svlA1 PRO 523 HG3 -0.43 0.15 0.22 -0.04 2.03 1.93 1svlA1 PRO 523 HD2 -0.36 0.30 0.34 -0.04 3.68 3.92 1svlA1 PRO 523 HD3 -0.24 0.15 0.23 -0.04 3.65 3.75 1svlA1 GLY 524 H -0.98 0.64 0.33 -0.55 8.43 7.87 1svlA1 GLY 524 HA2 -0.19 -0.03 0.37 -0.51 4.01 3.65 1svlA1 GLY 524 HA3 -0.24 0.28 0.72 -0.51 4.01 4.25 1svlA1 ILE 525 H 0.04 0.51 0.43 -0.55 8.25 8.68 1svlA1 ILE 525 HA 0.17 0.28 1.07 -0.75 4.18 4.95 1svlA1 ILE 525 HB -0.21 -0.09 0.02 -0.04 1.89 1.57 1svlA1 ILE 525 HG12 -0.34 0.07 -0.15 -0.04 1.49 1.03 1svlA1 ILE 525 HG13 -0.00 -0.01 -0.37 -0.04 1.21 0.78 1svlA1 ILE 525 HG23 -0.93 -0.02 -0.15 -0.04 0.93 -0.21 1svlA1 ILE 525 HD13 -0.76 -0.01 -0.13 -0.04 0.88 -0.07 1svlA1 VAL 526 H 0.12 0.53 0.31 -0.55 8.24 8.65 1svlA1 VAL 526 HA 0.30 0.13 0.93 -0.75 4.13 4.73 1svlA1 VAL 526 HB 0.26 0.01 0.14 -0.04 2.12 2.48 1svlA1 VAL 526 HG13 0.14 -0.01 -0.18 -0.04 0.97 0.88 1svlA1 VAL 526 HG23 0.56 0.00 -0.16 -0.04 0.95 1.31 1svlA1 THR 527 H 0.09 0.43 0.19 -0.55 8.28 8.44 1svlA1 THR 527 HA 0.10 0.25 0.96 -0.75 4.39 4.95 1svlA1 THR 527 HB 0.02 -0.05 0.01 -0.04 4.32 4.26 1svlA1 THR 527 HG23 0.02 0.02 -0.15 -0.04 1.22 1.06 1svlA1 MET 528 H 0.05 0.57 0.36 -0.55 8.47 8.91 1svlA1 MET 528 HA 0.05 -0.04 0.70 -0.75 4.52 4.48 1svlA1 MET 528 HB2 0.02 0.03 -0.27 -0.04 2.15 1.88 1svlA1 MET 528 HB3 0.03 0.06 -0.07 -0.04 2.03 2.01 1svlA1 MET 528 HG2 0.16 0.30 -0.17 -0.04 2.63 2.88 1svlA1 MET 528 HG3 -0.01 0.07 -0.01 -0.04 2.56 2.57 1svlA1 MET 528 HE3 -0.00 -0.01 -0.20 -0.04 2.10 1.84 1svlA1 ASN 529 H 0.20 0.11 0.10 -0.55 8.53 8.40 1svlA1 ASN 529 HA 0.07 0.46 0.61 -0.75 4.76 5.16 1svlA1 ASN 529 HB2 0.36 0.02 0.05 -0.04 2.88 3.27 1svlA1 ASN 529 HB3 0.03 -0.11 0.17 -0.04 2.79 2.84 1svlA1 ASN 529 HD21 0.09 -0.02 -0.02 -0.04 7.03 7.05 1svlA1 ASN 529 HD22 0.25 0.05 -0.01 -0.04 7.74 7.98 1svlA1 GLU 530 H -0.04 0.11 0.03 -0.55 8.60 8.16 1svlA1 GLU 530 HA 0.04 0.25 0.70 -0.75 4.29 4.53 1svlA1 GLU 530 HB2 -0.07 -0.02 0.19 -0.04 2.09 2.14 1svlA1 GLU 530 HB3 -0.03 0.04 0.12 -0.04 1.99 2.08 1svlA1 GLU 530 HG2 0.01 0.08 -0.09 -0.04 2.34 2.29 1svlA1 GLU 530 HG3 0.00 -0.08 -0.32 -0.04 2.34 1.90 1svlA1 TYR 531 H 0.27 0.37 -0.16 -0.55 8.29 8.22 1svlA1 TYR 531 HA 0.00 0.20 0.66 -0.75 4.56 4.67 1svlA1 TYR 531 HB2 0.00 0.03 -0.16 -0.04 3.06 2.89 1svlA1 TYR 531 HB3 0.00 -0.01 -0.04 -0.04 2.98 2.89 1svlA1 TYR 531 HD2 0.00 0.15 -0.12 -0.04 7.15 7.15 1svlA1 TYR 531 HE2 0.00 0.20 0.01 -0.04 6.85 7.02 1svlA1 SER 532 H 0.14 0.17 -0.03 -0.55 8.46 8.20 1svlA1 SER 532 HA 0.05 0.14 0.62 -0.75 4.49 4.55 1svlA1 SER 532 HB2 0.05 -0.04 0.03 -0.04 3.95 3.95 1svlA1 SER 532 HB3 0.04 0.02 -0.12 -0.04 3.93 3.83 1svlA1 VAL 533 H 0.05 0.21 0.07 -0.55 8.24 8.02 1svlA1 VAL 533 HA 0.05 0.14 0.68 -0.75 4.13 4.25 1svlA1 VAL 533 HB 0.05 0.00 0.08 -0.04 2.12 2.22 1svlA1 VAL 533 HG13 0.13 0.05 -0.19 -0.04 0.97 0.91 1svlA1 VAL 533 HG23 0.04 0.03 -0.16 -0.04 0.95 0.81 1svlA1 PRO 534 HA 0.02 0.09 0.37 -0.51 4.44 4.40 1svlA1 PRO 534 HB2 0.01 -0.09 -0.01 -0.04 2.28 2.14 1svlA1 PRO 534 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 1svlA1 PRO 534 HG2 -0.00 0.04 0.02 -0.04 2.03 2.05 1svlA1 PRO 534 HG3 0.01 0.08 0.03 -0.04 2.03 2.12 1svlA1 PRO 534 HD2 0.03 0.06 0.12 -0.04 3.68 3.86 1svlA1 PRO 534 HD3 0.03 0.37 0.26 -0.04 3.65 4.27 1svlA1 LYS 535 H 0.01 0.15 0.18 -0.55 8.42 8.21 1svlA1 LYS 535 HA 0.03 0.18 0.47 -0.75 4.32 4.24 1svlA1 LYS 535 HB2 0.01 0.04 0.14 -0.04 1.87 2.02 1svlA1 LYS 535 HB3 0.01 -0.04 0.14 -0.04 1.79 1.86 1svlA1 LYS 535 HG2 0.01 0.02 -0.17 -0.04 1.46 1.28 1svlA1 LYS 535 HG3 0.02 0.05 0.04 -0.04 1.46 1.52 1svlA1 LYS 535 HD2 0.01 -0.00 0.01 -0.04 1.69 1.67 1svlA1 LYS 535 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1svlA1 LYS 535 HE2 0.01 0.02 -0.04 -0.04 2.99 2.93 1svlA1 LYS 535 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 1svlA1 THR 536 H 0.00 0.06 -0.05 -0.55 8.28 7.74 1svlA1 THR 536 HA -0.01 0.14 0.36 -0.75 4.39 4.13 1svlA1 THR 536 HB -0.03 0.10 0.08 -0.04 4.32 4.43 1svlA1 THR 536 HG23 -0.01 -0.00 0.05 -0.04 1.22 1.21 1svlA1 LEU 537 H 0.02 0.08 -0.67 -0.55 8.37 7.25 1svlA1 LEU 537 HA -0.07 0.22 0.71 -0.75 4.35 4.45 1svlA1 LEU 537 HB2 -0.02 -0.05 -0.06 -0.04 1.64 1.48 1svlA1 LEU 537 HB3 0.06 0.04 -0.04 -0.04 1.64 1.66 1svlA1 LEU 537 HG 0.30 0.05 -0.32 -0.04 1.64 1.63 1svlA1 LEU 537 HD13 -0.14 0.00 -0.16 -0.04 0.93 0.59 1svlA1 LEU 537 HD23 0.04 -0.00 -0.08 -0.04 0.89 0.80 1svlA1 GLN 538 H 0.08 0.46 -0.05 -0.55 8.47 8.41 1svlA1 GLN 538 HA 0.35 0.02 0.31 -0.75 4.36 4.29 1svlA1 GLN 538 HB2 0.09 0.11 0.04 -0.04 2.15 2.35 1svlA1 GLN 538 HB3 0.07 0.03 0.09 -0.04 2.02 2.18 1svlA1 GLN 538 HG2 0.06 -0.04 -0.04 -0.04 2.40 2.34 1svlA1 GLN 538 HG3 0.11 0.06 -0.09 -0.04 2.39 2.43 1svlA1 GLN 538 HE21 0.01 -0.04 -0.05 -0.04 6.97 6.85 1svlA1 GLN 538 HE22 0.08 0.06 -0.05 -0.04 7.69 7.74 1svlA1 ALA 539 H 0.04 0.30 -0.40 -0.55 8.40 7.80 1svlA1 ALA 539 HA 0.04 0.08 0.35 -0.75 4.34 4.06 1svlA1 ALA 539 HB3 0.00 0.00 -0.01 -0.04 1.41 1.36 1svlA1 ARG 540 H -0.10 0.34 -0.66 -0.55 8.46 7.49 1svlA1 ARG 540 HA -0.12 0.05 0.43 -0.75 4.34 3.95 1svlA1 ARG 540 HB2 -0.65 0.18 0.02 -0.04 1.90 1.40 1svlA1 ARG 540 HB3 -0.44 -0.08 0.00 -0.04 1.80 1.24 1svlA1 ARG 540 HG2 -0.14 0.07 0.05 -0.04 1.67 1.61 1svlA1 ARG 540 HG3 -0.23 -0.09 0.02 -0.04 1.67 1.32 1svlA1 ARG 540 HD2 -0.15 -0.07 0.02 -0.04 3.22 2.99 1svlA1 ARG 540 HD3 -0.11 0.08 -0.02 -0.04 3.22 3.12 1svlA1 PHE 541 H 0.09 0.38 -0.34 -0.55 8.34 7.91 1svlA1 PHE 541 HA 0.20 0.22 0.94 -0.75 4.62 5.22 1svlA1 PHE 541 HB2 0.07 0.02 -0.01 -0.04 3.15 3.20 1svlA1 PHE 541 HB3 0.13 0.01 0.01 -0.04 3.06 3.17 1svlA1 PHE 541 HD2 0.18 0.04 -0.34 -0.04 7.28 7.11 1svlA1 PHE 541 HE2 0.12 -0.06 -0.27 -0.04 7.38 7.12 1svlA1 PHE 541 HZ 0.01 -0.08 -0.17 -0.04 7.32 7.04 1svlA1 VAL 542 H 0.29 0.43 0.28 -0.55 8.24 8.70 1svlA1 VAL 542 HA 0.09 0.17 0.73 -0.75 4.13 4.37 1svlA1 VAL 542 HB 0.10 -0.07 0.07 -0.04 2.12 2.18 1svlA1 VAL 542 HG13 0.12 0.02 0.13 -0.04 0.97 1.20 1svlA1 VAL 542 HG23 0.29 0.02 -0.10 -0.04 0.95 1.12 1svlA1 LYS 543 H 0.08 0.24 0.12 -0.55 8.42 8.30 1svlA1 LYS 543 HA -0.19 0.12 0.60 -0.75 4.32 4.10 1svlA1 LYS 543 HB2 -0.64 0.10 -0.31 -0.04 1.87 0.99 1svlA1 LYS 543 HB3 -1.61 -0.06 -0.05 -0.04 1.79 0.03 1svlA1 LYS 543 HG2 -0.70 -0.04 -0.23 -0.04 1.46 0.44 1svlA1 LYS 543 HG3 -0.40 0.01 0.07 -0.04 1.46 1.11 1svlA1 LYS 543 HD2 -0.54 0.04 -0.06 -0.04 1.69 1.08 1svlA1 LYS 543 HD3 -2.05 -0.02 -0.11 -0.04 1.68 -0.53 1svlA1 LYS 543 HE2 -0.38 -0.02 -0.08 -0.04 2.99 2.47 1svlA1 LYS 543 HE3 -0.25 0.01 -0.02 -0.04 2.99 2.68 1svlA1 GLN 544 H -0.14 0.28 0.13 -0.55 8.47 8.19 1svlA1 GLN 544 HA -0.02 0.19 1.02 -0.75 4.36 4.79 1svlA1 GLN 544 HB2 -0.06 0.02 -0.03 -0.04 2.15 2.04 1svlA1 GLN 544 HB3 -0.05 -0.02 0.09 -0.04 2.02 2.00 1svlA1 GLN 544 HG2 -0.02 -0.05 -0.35 -0.04 2.40 1.93 1svlA1 GLN 544 HG3 -0.02 0.09 -0.08 -0.04 2.39 2.34 1svlA1 GLN 544 HE21 -0.01 -0.03 -0.08 -0.04 6.97 6.82 1svlA1 GLN 544 HE22 -0.00 0.00 -0.14 -0.04 7.69 7.51 1svlA1 ILE 545 H 0.12 0.77 0.34 -0.55 8.25 8.94 1svlA1 ILE 545 HA -0.12 0.14 0.96 -0.75 4.18 4.41 1svlA1 ILE 545 HB -0.01 -0.05 0.09 -0.04 1.89 1.88 1svlA1 ILE 545 HG12 -0.17 0.06 -0.11 -0.04 1.49 1.23 1svlA1 ILE 545 HG13 -0.05 -0.06 -0.28 -0.04 1.21 0.78 1svlA1 ILE 545 HG23 -0.52 0.01 -0.14 -0.04 0.93 0.24 1svlA1 ILE 545 HD13 0.18 0.00 -0.10 -0.04 0.88 0.92 1svlA1 ASP 546 H -0.13 0.16 0.17 -0.55 8.40 8.05 1svlA1 ASP 546 HA 0.09 0.33 0.98 -0.75 4.63 5.28 1svlA1 ASP 546 HB2 -0.07 -0.03 0.12 -0.04 2.71 2.69 1svlA1 ASP 546 HB3 -0.01 0.04 0.03 -0.04 2.70 2.72 1svlA1 PHE 547 H 0.28 0.68 0.41 -0.55 8.34 9.16 1svlA1 PHE 547 HA -0.10 0.23 0.91 -0.75 4.62 4.91 1svlA1 PHE 547 HB2 -0.04 -0.08 -0.10 -0.04 3.15 2.89 1svlA1 PHE 547 HB3 -0.06 0.13 -0.20 -0.04 3.06 2.89 1svlA1 PHE 547 HD2 -0.11 0.18 -0.22 -0.04 7.28 7.10 1svlA1 PHE 547 HE2 -0.45 0.02 -0.15 -0.04 7.38 6.76 1svlA1 PHE 547 HZ -1.10 0.00 -0.14 -0.04 7.32 6.03 1svlA1 ARG 548 H -0.02 0.35 0.21 -0.55 8.46 8.44 1svlA1 ARG 548 HA 0.01 0.14 0.91 -0.75 4.34 4.65 1svlA1 ARG 548 HB2 -0.07 0.01 0.06 -0.04 1.90 1.87 1svlA1 ARG 548 HB3 -0.04 0.04 0.07 -0.04 1.80 1.83 1svlA1 ARG 548 HG2 -0.01 0.09 -0.13 -0.04 1.67 1.57 1svlA1 ARG 548 HG3 -0.05 -0.03 -0.45 -0.04 1.67 1.10 1svlA1 ARG 548 HD2 -0.05 0.00 -0.04 -0.04 3.22 3.10 1svlA1 ARG 548 HD3 -0.03 -0.01 -0.00 -0.04 3.22 3.13 1svlA1 PRO 549 HA -0.04 0.08 0.53 -0.51 4.44 4.50 1svlA1 PRO 549 HB2 -0.03 -0.04 0.03 -0.04 2.28 2.20 1svlA1 PRO 549 HB3 -0.02 0.05 0.08 -0.04 2.02 2.09 1svlA1 PRO 549 HG2 -0.01 -0.00 0.02 -0.04 2.03 2.00 1svlA1 PRO 549 HG3 0.01 0.14 -0.16 -0.04 2.03 1.98 1svlA1 PRO 549 HD2 -0.02 0.07 0.22 -0.04 3.68 3.92 1svlA1 PRO 549 HD3 0.01 0.14 0.17 -0.04 3.65 3.93 1svlA1 LYS 550 H -0.12 0.19 0.20 -0.55 8.42 8.14 1svlA1 LYS 550 HA -0.20 0.16 0.83 -0.75 4.32 4.35 1svlA1 LYS 550 HB2 -0.58 -0.04 0.14 -0.04 1.87 1.35 1svlA1 LYS 550 HB3 -1.06 -0.07 0.06 -0.04 1.79 0.67 1svlA1 LYS 550 HG2 -0.23 0.01 -0.01 -0.04 1.46 1.18 1svlA1 LYS 550 HG3 -0.22 0.24 -0.39 -0.04 1.46 1.05 1svlA1 LYS 550 HD2 -0.36 0.03 0.03 -0.04 1.69 1.35 1svlA1 LYS 550 HD3 -0.27 -0.07 0.02 -0.04 1.68 1.31 1svlA1 LYS 550 HE2 -0.09 -0.10 -0.01 -0.04 2.99 2.76 1svlA1 LYS 550 HE3 -0.15 0.08 0.04 -0.04 2.99 2.92 1svlA1 ASP 551 H -0.10 0.24 0.13 -0.55 8.40 8.12 1svlA1 ASP 551 HA 0.12 0.05 0.42 -0.75 4.63 4.47 1svlA1 ASP 551 HB2 0.00 0.01 0.18 -0.04 2.71 2.86 1svlA1 ASP 551 HB3 -0.01 0.06 0.03 -0.04 2.70 2.74 1svlA1 TYR 552 H -0.03 0.16 -0.07 -0.55 8.29 7.80 1svlA1 TYR 552 HA 0.04 0.06 0.32 -0.75 4.56 4.23 1svlA1 TYR 552 HB2 -0.05 0.23 -0.13 -0.04 3.06 3.08 1svlA1 TYR 552 HB3 -0.07 0.05 -0.03 -0.04 2.98 2.89 1svlA1 TYR 552 HD2 -0.08 0.01 -0.18 -0.04 7.15 6.86 1svlA1 TYR 552 HE2 -0.15 0.01 -0.04 -0.04 6.85 6.63 1svlA1 LEU 553 H -0.41 0.16 -0.48 -0.55 8.37 7.08 1svlA1 LEU 553 HA 0.22 0.07 0.45 -0.75 4.35 4.33 1svlA1 LEU 553 HB2 -0.14 0.11 0.17 -0.04 1.64 1.73 1svlA1 LEU 553 HB3 0.11 -0.05 -0.01 -0.04 1.64 1.66 1svlA1 LEU 553 HG -0.80 -0.06 -0.01 -0.04 1.64 0.74 1svlA1 LEU 553 HD13 -0.48 0.03 -0.00 -0.04 0.93 0.44 1svlA1 LEU 553 HD23 -0.69 0.01 -0.12 -0.04 0.89 0.05 1svlA1 LYS 554 H 0.07 0.42 -0.00 -0.55 8.42 8.35 1svlA1 LYS 554 HA 0.07 0.02 0.49 -0.75 4.32 4.14 1svlA1 LYS 554 HB2 -0.00 -0.01 0.12 -0.04 1.87 1.93 1svlA1 LYS 554 HB3 -0.03 0.10 0.23 -0.04 1.79 2.05 1svlA1 LYS 554 HG2 -0.22 0.01 -0.26 -0.04 1.46 0.95 1svlA1 LYS 554 HG3 -0.07 -0.04 0.01 -0.04 1.46 1.31 1svlA1 LYS 554 HD2 -0.13 -0.01 -0.03 -0.04 1.69 1.48 1svlA1 LYS 554 HD3 -0.07 -0.01 -0.00 -0.04 1.68 1.57 1svlA1 LYS 554 HE2 -0.10 0.02 0.05 -0.04 2.99 2.92 1svlA1 LYS 554 HE3 -0.58 0.01 -0.02 -0.04 2.99 2.37 1svlA1 HIS 555 H 0.23 0.65 0.10 -0.55 8.41 8.85 1svlA1 HIS 555 HA 0.02 -0.02 0.37 -0.75 4.63 4.25 1svlA1 HIS 555 HB2 0.06 0.03 0.09 -0.04 3.26 3.39 1svlA1 HIS 555 HB3 0.03 0.12 0.06 -0.04 3.20 3.36 1svlA1 HIS 555 HD2 0.01 0.02 0.02 -0.04 6.97 6.97 1svlA1 HIS 555 HE1 -0.00 -0.07 0.04 -0.04 7.75 7.67 1svlA1 CYS 556 H 0.22 0.48 -0.38 -0.55 8.50 8.27 1svlA1 CYS 556 HA 0.11 0.04 0.05 -0.75 4.58 4.03 1svlA1 CYS 556 HB2 0.22 0.14 0.22 -0.04 2.97 3.51 1svlA1 CYS 556 HB3 0.36 0.11 0.18 -0.04 2.97 3.59 1svlA1 LEU 557 H 0.12 0.47 -0.22 -0.55 8.37 8.20 1svlA1 LEU 557 HA -0.23 -0.02 0.31 -0.75 4.35 3.65 1svlA1 LEU 557 HB2 -0.07 0.22 0.17 -0.04 1.64 1.93 1svlA1 LEU 557 HB3 -0.22 -0.10 -0.07 -0.04 1.64 1.21 1svlA1 LEU 557 HG -0.19 0.16 0.09 -0.04 1.64 1.66 1svlA1 LEU 557 HD13 -0.33 -0.02 -0.04 -0.04 0.93 0.50 1svlA1 LEU 557 HD23 -0.90 -0.04 -0.04 -0.04 0.89 -0.12 1svlA1 GLU 558 H -0.03 0.51 -0.23 -0.55 8.60 8.30 1svlA1 GLU 558 HA -0.07 -0.05 0.33 -0.75 4.29 3.75 1svlA1 GLU 558 HB2 -0.01 0.21 0.05 -0.04 2.09 2.30 1svlA1 GLU 558 HB3 -0.03 -0.07 0.06 -0.04 1.99 1.91 1svlA1 GLU 558 HG2 -0.08 -0.09 0.01 -0.04 2.34 2.13 1svlA1 GLU 558 HG3 -0.08 0.40 0.06 -0.04 2.34 2.68 1svlA1 ARG 559 H -0.00 0.43 -0.59 -0.55 8.46 7.75 1svlA1 ARG 559 HA 0.02 0.06 0.77 -0.75 4.34 4.43 1svlA1 ARG 559 HB2 0.04 0.11 0.00 -0.04 1.90 2.01 1svlA1 ARG 559 HB3 0.04 -0.05 0.27 -0.04 1.80 2.02 1svlA1 ARG 559 HG2 0.03 -0.12 0.01 -0.04 1.67 1.55 1svlA1 ARG 559 HG3 0.04 -0.03 -0.08 -0.04 1.67 1.56 1svlA1 ARG 559 HD2 0.06 0.16 0.02 -0.04 3.22 3.42 1svlA1 ARG 559 HD3 0.04 0.02 0.16 -0.04 3.22 3.40 1svlA1 SER 560 H -0.10 0.56 -0.44 -0.55 8.46 7.94 1svlA1 SER 560 HA 0.06 0.10 0.73 -0.75 4.49 4.62 1svlA1 SER 560 HB2 -0.67 -0.16 0.11 -0.04 3.95 3.18 1svlA1 SER 560 HB3 0.00 0.06 -0.16 -0.04 3.93 3.79 1svlA1 GLU 561 H -0.06 0.27 -0.11 -0.55 8.60 8.16 1svlA1 GLU 561 HA -0.18 0.10 0.39 -0.75 4.29 3.85 1svlA1 GLU 561 HB2 0.00 -0.02 0.05 -0.04 2.09 2.08 1svlA1 GLU 561 HB3 -0.05 -0.04 0.06 -0.04 1.99 1.92 1svlA1 GLU 561 HG2 -0.05 0.00 0.08 -0.04 2.34 2.33 1svlA1 GLU 561 HG3 -0.03 0.12 0.04 -0.04 2.34 2.43 1svlA1 PHE 562 H 0.12 0.16 -0.31 -0.55 8.34 7.75 1svlA1 PHE 562 HA -0.09 0.03 0.34 -0.75 4.62 4.15 1svlA1 PHE 562 HB2 -0.09 0.02 0.03 -0.04 3.15 3.07 1svlA1 PHE 562 HB3 -0.05 0.05 0.07 -0.04 3.06 3.09 1svlA1 PHE 562 HD2 -0.12 -0.02 -0.18 -0.04 7.28 6.92 1svlA1 PHE 562 HE2 -0.07 0.15 0.04 -0.04 7.38 7.46 1svlA1 PHE 562 HZ -0.03 -0.03 0.00 -0.04 7.32 7.23 1svlA1 LEU 563 H -1.16 0.60 -0.30 -0.55 8.37 6.97 1svlA1 LEU 563 HA -0.45 0.00 0.38 -0.75 4.35 3.53 1svlA1 LEU 563 HB2 -0.69 0.20 0.11 -0.04 1.64 1.22 1svlA1 LEU 563 HB3 -0.62 -0.11 0.00 -0.04 1.64 0.88 1svlA1 LEU 563 HG -1.46 0.03 0.03 -0.04 1.64 0.20 1svlA1 LEU 563 HD13 -0.47 0.01 -0.06 -0.04 0.93 0.38 1svlA1 LEU 563 HD23 -0.21 -0.03 -0.09 -0.04 0.89 0.51 1svlA1 LEU 564 H -0.33 0.46 -0.11 -0.55 8.37 7.84 1svlA1 LEU 564 HA -0.23 0.05 0.79 -0.75 4.35 4.20 1svlA1 LEU 564 HB2 -0.19 0.11 0.12 -0.04 1.64 1.64 1svlA1 LEU 564 HB3 -0.15 0.01 0.00 -0.04 1.64 1.45 1svlA1 LEU 564 HG -0.36 -0.03 -0.07 -0.04 1.64 1.14 1svlA1 LEU 564 HD13 -0.18 0.02 -0.04 -0.04 0.93 0.68 1svlA1 LEU 564 HD23 -0.26 -0.01 -0.05 -0.04 0.89 0.53 1svlA1 GLU 565 H -0.13 0.54 0.09 -0.55 8.60 8.56 1svlA1 GLU 565 HA -0.05 0.07 0.40 -0.75 4.29 3.95 1svlA1 GLU 565 HB2 -0.01 -0.03 0.04 -0.04 2.09 2.05 1svlA1 GLU 565 HB3 -0.01 0.02 0.02 -0.04 1.99 1.97 1svlA1 GLU 565 HG2 -0.05 -0.01 -0.00 -0.04 2.34 2.24 1svlA1 GLU 565 HG3 -0.07 0.28 -0.08 -0.04 2.34 2.43 1svlA1 LYS 566 H -0.09 0.52 -0.17 -0.55 8.42 8.12 1svlA1 LYS 566 HA -0.00 0.19 0.67 -0.75 4.32 4.41 1svlA1 LYS 566 HB2 -0.15 0.04 0.01 -0.04 1.87 1.72 1svlA1 LYS 566 HB3 -0.01 -0.02 0.08 -0.04 1.79 1.80 1svlA1 LYS 566 HG2 0.04 0.05 -0.08 -0.04 1.46 1.42 1svlA1 LYS 566 HG3 0.04 -0.04 0.01 -0.04 1.46 1.42 1svlA1 LYS 566 HD2 0.03 -0.06 -0.01 -0.04 1.69 1.61 1svlA1 LYS 566 HD3 0.13 0.02 0.01 -0.04 1.68 1.79 1svlA1 LYS 566 HE2 0.07 0.01 0.03 -0.04 2.99 3.06 1svlA1 LYS 566 HE3 0.06 0.04 -0.01 -0.04 2.99 3.05 1svlA1 ARG 567 H -0.13 0.22 -0.73 -0.55 8.46 7.27 1svlA1 ARG 567 HA -0.13 0.01 0.30 -0.75 4.34 3.76 1svlA1 ARG 567 HB2 0.01 0.16 -0.08 -0.04 1.90 1.94 1svlA1 ARG 567 HB3 -0.02 -0.09 0.10 -0.04 1.80 1.75 1svlA1 ARG 567 HG2 -0.05 0.08 -0.01 -0.04 1.67 1.65 1svlA1 ARG 567 HG3 -0.02 0.08 -0.27 -0.04 1.67 1.42 1svlA1 ARG 567 HD2 0.01 0.00 -0.06 -0.04 3.22 3.13 1svlA1 ARG 567 HD3 -0.00 -0.05 -0.03 -0.04 3.22 3.09 1svlA1 ILE 568 H -0.32 0.48 -0.00 -0.55 8.25 7.86 1svlA1 ILE 568 HA -0.60 0.14 0.55 -0.75 4.18 3.51 1svlA1 ILE 568 HB -0.43 -0.00 0.15 -0.04 1.89 1.56 1svlA1 ILE 568 HG12 -2.36 0.02 -0.13 -0.04 1.49 -1.02 1svlA1 ILE 568 HG13 -0.65 0.00 -0.25 -0.04 1.21 0.27 1svlA1 ILE 568 HG23 -0.43 0.00 -0.09 -0.04 0.93 0.37 1svlA1 ILE 568 HD13 -0.52 -0.01 -0.26 -0.04 0.88 0.04 1svlA1 ILE 569 H -0.27 0.27 0.07 -0.55 8.25 7.77 1svlA1 ILE 569 HA 0.00 0.12 0.36 -0.75 4.18 3.91 1svlA1 ILE 569 HB -0.08 0.03 0.04 -0.04 1.89 1.83 1svlA1 ILE 569 HG12 -0.37 0.05 -0.03 -0.04 1.49 1.09 1svlA1 ILE 569 HG13 -0.21 0.02 -0.24 -0.04 1.21 0.74 1svlA1 ILE 569 HG23 -0.56 0.01 0.02 -0.04 0.93 0.36 1svlA1 ILE 569 HD13 -0.81 -0.00 -0.10 -0.04 0.88 -0.08 1svlA1 GLN 570 H -0.05 0.12 -0.64 -0.55 8.47 7.34 1svlA1 GLN 570 HA 0.06 0.33 0.89 -0.75 4.36 4.89 1svlA1 GLN 570 HB2 0.03 -0.01 0.12 -0.04 2.15 2.25 1svlA1 GLN 570 HB3 0.01 -0.09 -0.03 -0.04 2.02 1.87 1svlA1 GLN 570 HG2 -0.01 0.17 -0.18 -0.04 2.40 2.34 1svlA1 GLN 570 HG3 -0.01 -0.00 -0.05 -0.04 2.39 2.28 1svlA1 GLN 570 HE21 -0.13 -0.01 -0.05 -0.04 6.97 6.74 1svlA1 GLN 570 HE22 -0.06 -0.01 -0.07 -0.04 7.69 7.51 1svlA1 SER 571 H 0.08 0.39 -0.31 -0.55 8.46 8.08 1svlA1 SER 571 HA 0.12 0.20 0.80 -0.75 4.49 4.85 1svlA1 SER 571 HB2 0.26 0.35 0.18 -0.04 3.95 4.70 1svlA1 SER 571 HB3 0.37 0.12 0.23 -0.04 3.93 4.61 1svlA1 GLY 572 H 0.09 0.25 0.20 -0.55 8.43 8.42 1svlA1 GLY 572 HA2 0.07 0.19 0.46 -0.51 4.01 4.22 1svlA1 GLY 572 HA3 0.04 0.14 0.20 -0.51 4.01 3.88 1svlA1 ILE 573 H 0.11 0.09 -0.24 -0.55 8.25 7.66 1svlA1 ILE 573 HA -0.08 0.13 0.45 -0.75 4.18 3.92 1svlA1 ILE 573 HB -0.02 0.00 0.02 -0.04 1.89 1.85 1svlA1 ILE 573 HG12 -0.19 0.07 -0.02 -0.04 1.49 1.31 1svlA1 ILE 573 HG13 -0.08 -0.04 -0.01 -0.04 1.21 1.03 1svlA1 ILE 573 HG23 -0.32 0.01 -0.13 -0.04 0.93 0.44 1svlA1 ILE 573 HD13 -0.31 0.02 -0.04 -0.04 0.88 0.51 1svlA1 ALA 574 H 0.27 0.25 -0.34 -0.55 8.40 8.04 1svlA1 ALA 574 HA 0.30 0.07 0.43 -0.75 4.34 4.38 1svlA1 ALA 574 HB3 0.23 0.06 0.02 -0.04 1.41 1.67 1svlA1 LEU 575 H 0.12 0.32 -0.27 -0.55 8.37 7.99 1svlA1 LEU 575 HA 0.13 0.04 0.40 -0.75 4.35 4.17 1svlA1 LEU 575 HB2 0.07 0.16 0.06 -0.04 1.64 1.89 1svlA1 LEU 575 HB3 0.10 -0.02 -0.06 -0.04 1.64 1.62 1svlA1 LEU 575 HG 0.12 0.10 -0.08 -0.04 1.64 1.74 1svlA1 LEU 575 HD13 0.10 0.03 -0.23 -0.04 0.93 0.79 1svlA1 LEU 575 HD23 0.14 -0.01 -0.12 -0.04 0.89 0.86 1svlA1 LEU 576 H -0.02 0.45 -0.20 -0.55 8.37 8.06 1svlA1 LEU 576 HA -0.12 0.05 0.41 -0.75 4.35 3.94 1svlA1 LEU 576 HB2 -0.27 0.13 0.09 -0.04 1.64 1.55 1svlA1 LEU 576 HB3 -0.20 0.03 0.07 -0.04 1.64 1.50 1svlA1 LEU 576 HG -0.31 -0.03 -0.18 -0.04 1.64 1.08 1svlA1 LEU 576 HD13 -0.56 -0.01 0.02 -0.04 0.93 0.33 1svlA1 LEU 576 HD23 -0.39 0.01 -0.07 -0.04 0.89 0.40 1svlA1 LEU 577 H -0.01 0.47 -0.32 -0.55 8.37 7.97 1svlA1 LEU 577 HA -0.06 0.03 0.35 -0.75 4.35 3.92 1svlA1 LEU 577 HB2 0.05 0.12 0.12 -0.04 1.64 1.89 1svlA1 LEU 577 HB3 -0.04 -0.05 -0.06 -0.04 1.64 1.46 1svlA1 LEU 577 HG -0.10 0.10 0.02 -0.04 1.64 1.62 1svlA1 LEU 577 HD13 0.06 -0.03 -0.13 -0.04 0.93 0.79 1svlA1 LEU 577 HD23 -0.18 -0.01 -0.04 -0.04 0.89 0.62 1svlA1 MET 578 H 0.11 0.36 -0.43 -0.55 8.47 7.96 1svlA1 MET 578 HA 0.23 0.01 0.38 -0.75 4.52 4.39 1svlA1 MET 578 HB2 0.19 0.05 0.09 -0.04 2.15 2.44 1svlA1 MET 578 HB3 0.18 0.17 0.14 -0.04 2.03 2.47 1svlA1 MET 578 HG2 0.30 -0.04 -0.21 -0.04 2.63 2.64 1svlA1 MET 578 HG3 0.40 -0.02 0.00 -0.04 2.56 2.90 1svlA1 MET 578 HE3 0.15 0.03 -0.17 -0.04 2.10 2.07 1svlA1 LEU 579 H 0.17 0.55 -0.15 -0.55 8.37 8.39 1svlA1 LEU 579 HA 0.26 -0.03 0.44 -0.75 4.35 4.27 1svlA1 LEU 579 HB2 0.22 0.11 0.11 -0.04 1.64 2.04 1svlA1 LEU 579 HB3 0.24 -0.03 -0.02 -0.04 1.64 1.79 1svlA1 LEU 579 HG 0.15 0.20 0.04 -0.04 1.64 1.99 1svlA1 LEU 579 HD13 0.14 -0.01 -0.09 -0.04 0.93 0.93 1svlA1 LEU 579 HD23 0.19 -0.04 -0.04 -0.04 0.89 0.97 1svlA1 ILE 580 H 0.18 0.48 -0.25 -0.55 8.25 8.12 1svlA1 ILE 580 HA 0.13 0.03 0.36 -0.75 4.18 3.95 1svlA1 ILE 580 HB 0.07 0.08 0.07 -0.04 1.89 2.07 1svlA1 ILE 580 HG12 -0.14 -0.07 -0.02 -0.04 1.49 1.22 1svlA1 ILE 580 HG13 0.02 0.14 0.01 -0.04 1.21 1.34 1svlA1 ILE 580 HG23 0.13 -0.01 -0.24 -0.04 0.93 0.77 1svlA1 ILE 580 HD13 -0.26 -0.04 -0.12 -0.04 0.88 0.42 1svlA1 TRP 581 H 0.29 0.34 -0.34 -0.55 7.97 7.72 1svlA1 TRP 581 HA -0.12 0.08 0.60 -0.75 4.62 4.43 1svlA1 TRP 581 HB2 -0.20 -0.01 0.05 -0.04 3.23 3.03 1svlA1 TRP 581 HB3 -0.22 0.05 0.13 -0.04 3.23 3.15 1svlA1 TRP 581 HD1 -1.83 -0.00 -0.22 -0.04 7.22 5.13 1svlA1 TRP 581 HE1 -1.08 -0.06 -0.08 -0.04 10.20 8.94 1svlA1 TRP 581 HE3 -0.16 0.01 -0.05 -0.04 7.59 7.35 1svlA1 TRP 581 HZ2 -0.28 -0.10 -0.08 -0.04 7.44 6.94 1svlA1 TRP 581 HZ3 -0.01 0.16 -0.17 -0.04 7.13 7.07 1svlA1 TRP 581 HH2 -0.00 0.08 -0.25 -0.04 7.19 6.98 1svlA1 TYR 582 H 0.34 0.42 -0.08 -0.55 8.29 8.42 1svlA1 TYR 582 HA -0.08 0.15 0.85 -0.75 4.56 4.72 1svlA1 TYR 582 HB2 0.12 0.11 0.10 -0.04 3.06 3.35 1svlA1 TYR 582 HB3 0.07 -0.09 -0.06 -0.04 2.98 2.85 1svlA1 TYR 582 HD2 0.09 0.13 0.04 -0.04 7.15 7.36 1svlA1 TYR 582 HE2 -0.05 -0.01 -0.03 -0.04 6.85 6.71 1svlA1 ARG 583 H 0.25 0.57 0.09 -0.55 8.46 8.82 1svlA1 ARG 583 HA 0.05 0.12 0.74 -0.75 4.34 4.49 1svlA1 ARG 583 HB2 0.20 0.06 -0.01 -0.04 1.90 2.11 1svlA1 ARG 583 HB3 -0.15 -0.03 0.04 -0.04 1.80 1.61 1svlA1 ARG 583 HG2 0.18 0.00 0.17 -0.04 1.67 1.99 1svlA1 ARG 583 HG3 0.00 -0.04 0.02 -0.04 1.67 1.61 1svlA1 ARG 583 HD2 0.08 -0.01 -0.42 -0.04 3.22 2.83 1svlA1 ARG 583 HD3 0.08 -0.01 -0.12 -0.04 3.22 3.13 1svlA1 PRO 584 HA 0.05 0.08 0.47 -0.51 4.44 4.52 1svlA1 PRO 584 HB2 0.03 -0.10 0.07 -0.04 2.28 2.24 1svlA1 PRO 584 HB3 0.02 0.03 0.10 -0.04 2.02 2.12 1svlA1 PRO 584 HG2 -0.02 0.03 0.08 -0.04 2.03 2.08 1svlA1 PRO 584 HG3 -0.00 0.10 0.08 -0.04 2.03 2.17 1svlA1 PRO 584 HD2 -0.10 0.05 0.19 -0.04 3.68 3.78 1svlA1 PRO 584 HD3 -0.03 0.22 0.26 -0.04 3.65 4.07 1svlA1 VAL 585 H 0.06 0.18 0.16 -0.55 8.24 8.09 1svlA1 VAL 585 HA 0.09 0.11 0.27 -0.75 4.13 3.85 1svlA1 VAL 585 HB 0.04 -0.04 0.04 -0.04 2.12 2.12 1svlA1 VAL 585 HG13 -0.01 -0.01 0.01 -0.04 0.97 0.91 1svlA1 VAL 585 HG23 -0.02 0.02 0.06 -0.04 0.95 0.96 1svlA1 ALA 586 H 0.09 -0.01 -0.48 -0.55 8.40 7.46 1svlA1 ALA 586 HA 0.10 0.08 0.35 -0.75 4.34 4.12 1svlA1 ALA 586 HB3 0.05 -0.01 0.01 -0.04 1.41 1.43 1svlA1 GLU 587 H 0.14 0.65 -0.26 -0.55 8.60 8.59 1svlA1 GLU 587 HA 0.07 0.07 0.51 -0.75 4.29 4.19 1svlA1 GLU 587 HB2 -0.22 0.10 -0.02 -0.04 2.09 1.91 1svlA1 GLU 587 HB3 -0.19 -0.04 0.08 -0.04 1.99 1.80 1svlA1 GLU 587 HG2 -0.08 -0.02 -0.03 -0.04 2.34 2.18 1svlA1 GLU 587 HG3 -0.09 -0.04 0.03 -0.04 2.34 2.21 1svlA1 PHE 588 H 0.42 0.37 -0.41 -0.55 8.34 8.17 1svlA1 PHE 588 HA 0.12 0.10 0.68 -0.75 4.62 4.76 1svlA1 PHE 588 HB2 0.08 0.13 0.00 -0.04 3.15 3.32 1svlA1 PHE 588 HB3 0.12 -0.12 -0.02 -0.04 3.06 3.00 1svlA1 PHE 588 HD2 0.15 0.02 -0.11 -0.04 7.28 7.31 1svlA1 PHE 588 HE2 0.08 0.06 -0.30 -0.04 7.38 7.19 1svlA1 PHE 588 HZ 0.09 0.06 -0.57 -0.04 7.32 6.86 1svlA1 ALA 589 H 0.16 0.10 0.09 -0.55 8.40 8.21 1svlA1 ALA 589 HA 0.07 0.11 0.40 -0.75 4.34 4.16 1svlA1 ALA 589 HB3 0.03 -0.00 0.09 -0.04 1.41 1.49 1svlA1 GLN 590 H 0.06 0.17 0.18 -0.55 8.47 8.32 1svlA1 GLN 590 HA 0.07 0.14 0.37 -0.75 4.36 4.19 1svlA1 GLN 590 HB2 0.04 0.03 0.05 -0.04 2.15 2.23 1svlA1 GLN 590 HB3 0.04 0.08 0.16 -0.04 2.02 2.26 1svlA1 GLN 590 HG2 0.03 0.03 -0.01 -0.04 2.40 2.41 1svlA1 GLN 590 HG3 0.03 0.07 0.04 -0.04 2.39 2.49 1svlA1 GLN 590 HE21 0.03 0.03 0.09 -0.04 6.97 7.08 1svlA1 GLN 590 HE22 0.04 0.11 0.12 -0.04 7.69 7.92 1svlA1 SER 591 H 0.04 0.08 -0.12 -0.55 8.46 7.91 1svlA1 SER 591 HA 0.03 0.08 0.33 -0.75 4.49 4.19 1svlA1 SER 591 HB2 0.03 0.05 0.03 -0.04 3.95 4.02 1svlA1 SER 591 HB3 0.02 0.01 0.09 -0.04 3.93 4.01 1svlA1 ILE 592 H 0.08 0.20 -0.35 -0.55 8.25 7.62 1svlA1 ILE 592 HA 0.07 0.17 0.86 -0.75 4.18 4.52 1svlA1 ILE 592 HB 0.11 -0.05 0.05 -0.04 1.89 1.96 1svlA1 ILE 592 HG12 0.13 -0.07 0.01 -0.04 1.49 1.52 1svlA1 ILE 592 HG13 0.19 0.11 -0.21 -0.04 1.21 1.26 1svlA1 ILE 592 HG23 0.10 0.01 -0.06 -0.04 0.93 0.93 1svlA1 ILE 592 HD13 0.29 -0.01 -0.01 -0.04 0.88 1.12 1svlA1 GLN 593 H 0.08 0.49 -0.15 -0.55 8.47 8.35 1svlA1 GLN 593 HA 0.02 0.02 0.28 -0.75 4.36 3.92 1svlA1 GLN 593 HB2 0.06 0.17 0.11 -0.04 2.15 2.45 1svlA1 GLN 593 HB3 0.04 -0.08 -0.04 -0.04 2.02 1.90 1svlA1 GLN 593 HG2 0.13 0.19 0.02 -0.04 2.40 2.70 1svlA1 GLN 593 HG3 0.15 0.16 -0.35 -0.04 2.39 2.32 1svlA1 GLN 593 HE21 0.08 -0.12 0.01 -0.04 6.97 6.90 1svlA1 GLN 593 HE22 0.12 0.55 -0.10 -0.04 7.69 8.23 1svlA1 SER 594 H 0.03 0.15 -0.73 -0.55 8.46 7.37 1svlA1 SER 594 HA 0.01 0.09 0.54 -0.75 4.49 4.37 1svlA1 SER 594 HB2 0.01 -0.01 0.01 -0.04 3.95 3.93 1svlA1 SER 594 HB3 0.02 0.03 0.04 -0.04 3.93 3.97 1svlA1 ARG 595 H 0.05 0.32 0.09 -0.55 8.46 8.37 1svlA1 ARG 595 HA 0.08 0.05 0.47 -0.75 4.34 4.18 1svlA1 ARG 595 HB2 0.11 0.08 0.10 -0.04 1.90 2.15 1svlA1 ARG 595 HB3 0.23 -0.00 0.05 -0.04 1.80 2.03 1svlA1 ARG 595 HG2 0.09 -0.01 0.06 -0.04 1.67 1.76 1svlA1 ARG 595 HG3 0.07 0.01 0.14 -0.04 1.67 1.85 1svlA1 ARG 595 HD2 0.08 0.02 0.03 -0.04 3.22 3.31 1svlA1 ARG 595 HD3 0.10 -0.00 0.03 -0.04 3.22 3.31 1svlA1 ILE 596 H -0.02 0.44 -0.29 -0.55 8.25 7.83 1svlA1 ILE 596 HA -0.05 0.05 0.39 -0.75 4.18 3.81 1svlA1 ILE 596 HB -0.25 0.14 0.03 -0.04 1.89 1.76 1svlA1 ILE 596 HG12 -0.14 0.09 -0.18 -0.04 1.49 1.21 1svlA1 ILE 596 HG13 -0.91 0.02 -0.11 -0.04 1.21 0.17 1svlA1 ILE 596 HG23 -0.77 0.00 -0.07 -0.04 0.93 0.05 1svlA1 ILE 596 HD13 -0.27 -0.01 -0.11 -0.04 0.88 0.45 1svlA1 VAL 597 H -0.02 0.34 -0.35 -0.55 8.24 7.66 1svlA1 VAL 597 HA -0.03 0.05 0.49 -0.75 4.13 3.88 1svlA1 VAL 597 HB -0.01 0.20 0.20 -0.04 2.12 2.46 1svlA1 VAL 597 HG13 -0.02 -0.02 -0.03 -0.04 0.97 0.85 1svlA1 VAL 597 HG23 -0.02 0.09 0.11 -0.04 0.95 1.09 1svlA1 GLU 598 H 0.01 0.34 -0.22 -0.55 8.60 8.19 1svlA1 GLU 598 HA -0.07 0.01 0.43 -0.75 4.29 3.90 1svlA1 GLU 598 HB2 -0.04 0.01 0.14 -0.04 2.09 2.16 1svlA1 GLU 598 HB3 0.00 0.22 0.25 -0.04 1.99 2.42 1svlA1 GLU 598 HG2 -0.40 -0.00 -0.17 -0.04 2.34 1.73 1svlA1 GLU 598 HG3 -0.16 -0.04 0.05 -0.04 2.34 2.15 1svlA1 TRP 599 H 0.20 0.49 -0.18 -0.55 7.97 7.94 1svlA1 TRP 599 HA -0.00 0.04 0.56 -0.75 4.62 4.46 1svlA1 TRP 599 HB2 -0.05 0.09 0.11 -0.04 3.23 3.33 1svlA1 TRP 599 HB3 -0.01 -0.02 -0.05 -0.04 3.23 3.11 1svlA1 TRP 599 HD1 -0.02 0.13 -0.03 -0.04 7.22 7.26 1svlA1 TRP 599 HE1 0.01 0.01 -0.04 -0.04 10.20 10.14 1svlA1 TRP 599 HE3 -0.01 -0.03 -0.02 -0.04 7.59 7.50 1svlA1 TRP 599 HZ2 0.07 -0.00 -0.31 -0.04 7.44 7.15 1svlA1 TRP 599 HZ3 -0.08 -0.02 -0.07 -0.04 7.13 6.92 1svlA1 TRP 599 HH2 0.32 0.14 -0.21 -0.04 7.19 7.40 1svlA1 LYS 600 H 0.09 0.52 -0.14 -0.55 8.42 8.34 1svlA1 LYS 600 HA 0.10 0.09 0.46 -0.75 4.32 4.21 1svlA1 LYS 600 HB2 -0.01 0.02 0.21 -0.04 1.87 2.04 1svlA1 LYS 600 HB3 -0.05 -0.07 0.02 -0.04 1.79 1.66 1svlA1 LYS 600 HG2 -0.03 0.25 0.13 -0.04 1.46 1.77 1svlA1 LYS 600 HG3 -0.03 0.06 0.13 -0.04 1.46 1.58 1svlA1 LYS 600 HD2 -0.06 -0.11 -0.04 -0.04 1.69 1.43 1svlA1 LYS 600 HD3 -0.06 -0.09 0.02 -0.04 1.68 1.51 1svlA1 LYS 600 HE2 -0.09 -0.03 -0.00 -0.04 2.99 2.83 1svlA1 LYS 600 HE3 -0.01 -0.34 0.03 -0.04 2.99 2.64 1svlA1 GLU 601 H -0.00 0.43 -0.31 -0.55 8.60 8.17 1svlA1 GLU 601 HA -0.01 0.06 0.52 -0.75 4.29 4.10 1svlA1 GLU 601 HB2 -0.05 0.14 0.13 -0.04 2.09 2.27 1svlA1 GLU 601 HB3 -0.04 -0.06 0.02 -0.04 1.99 1.87 1svlA1 GLU 601 HG2 -0.03 -0.07 0.02 -0.04 2.34 2.22 1svlA1 GLU 601 HG3 -0.03 0.38 0.14 -0.04 2.34 2.79 1svlA1 ARG 602 H -0.06 0.38 -0.11 -0.55 8.46 8.12 1svlA1 ARG 602 HA -0.04 0.06 0.51 -0.75 4.34 4.11 1svlA1 ARG 602 HB2 -0.17 -0.03 0.10 -0.04 1.90 1.76 1svlA1 ARG 602 HB3 -0.26 0.11 0.15 -0.04 1.80 1.77 1svlA1 ARG 602 HG2 -0.75 -0.01 0.03 -0.04 1.67 0.90 1svlA1 ARG 602 HG3 0.01 0.16 -0.01 -0.04 1.67 1.80 1svlA1 ARG 602 HD2 0.07 -0.02 -0.11 -0.04 3.22 3.12 1svlA1 ARG 602 HD3 0.01 -0.06 -0.27 -0.04 3.22 2.85 1svlA1 LEU 603 H 0.14 0.42 -0.38 -0.55 8.37 8.01 1svlA1 LEU 603 HA 0.30 0.01 0.46 -0.75 4.35 4.36 1svlA1 LEU 603 HB2 0.27 0.37 0.20 -0.04 1.64 2.43 1svlA1 LEU 603 HB3 0.44 0.05 -0.05 -0.04 1.64 2.04 1svlA1 LEU 603 HG 0.15 -0.07 0.01 -0.04 1.64 1.69 1svlA1 LEU 603 HD13 0.24 -0.01 -0.04 -0.04 0.93 1.08 1svlA1 LEU 603 HD23 0.32 0.00 -0.09 -0.04 0.89 1.07 1svlA1 ASP 604 H 0.12 0.33 -0.30 -0.55 8.40 8.01 1svlA1 ASP 604 HA 0.24 0.25 0.62 -0.75 4.63 4.99 1svlA1 ASP 604 HB2 0.01 0.09 0.15 -0.04 2.71 2.92 1svlA1 ASP 604 HB3 0.01 -0.10 0.06 -0.04 2.70 2.63 1svlA1 LYS 605 H 0.07 0.28 -0.34 -0.55 8.42 7.87 1svlA1 LYS 605 HA 0.02 0.05 0.53 -0.75 4.32 4.17 1svlA1 LYS 605 HB2 -0.01 -0.07 0.10 -0.04 1.87 1.85 1svlA1 LYS 605 HB3 -0.00 0.13 0.13 -0.04 1.79 2.01 1svlA1 LYS 605 HG2 0.01 0.29 0.17 -0.04 1.46 1.89 1svlA1 LYS 605 HG3 -0.01 -0.02 -0.35 -0.04 1.46 1.04 1svlA1 LYS 605 HD2 -0.03 -0.05 -0.00 -0.04 1.69 1.56 1svlA1 LYS 605 HD3 -0.04 -0.02 0.01 -0.04 1.68 1.58 1svlA1 LYS 605 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.87 1svlA1 LYS 605 HE3 -0.06 -0.04 0.00 -0.04 2.99 2.86 1svlA1 GLU 606 H 0.12 0.21 -0.41 -0.55 8.60 7.97 1svlA1 GLU 606 HA -0.13 0.15 0.86 -0.75 4.29 4.42 1svlA1 GLU 606 HB2 0.17 0.10 0.08 -0.04 2.09 2.41 1svlA1 GLU 606 HB3 -0.27 -0.12 0.05 -0.04 1.99 1.61 1svlA1 GLU 606 HG2 -0.06 -0.01 -0.05 -0.04 2.34 2.18 1svlA1 GLU 606 HG3 0.01 0.10 -0.05 -0.04 2.34 2.35 1svlA1 PHE 607 H 0.28 0.37 -0.18 -0.55 8.34 8.26 1svlA1 PHE 607 HA 0.08 0.04 0.90 -0.75 4.62 4.88 1svlA1 PHE 607 HB2 0.11 0.19 0.14 -0.04 3.15 3.55 1svlA1 PHE 607 HB3 -0.00 -0.07 -0.03 -0.04 3.06 2.92 1svlA1 PHE 607 HD2 0.01 0.02 -0.09 -0.04 7.28 7.17 1svlA1 PHE 607 HE2 -0.02 -0.03 -0.10 -0.04 7.38 7.18 1svlA1 PHE 607 HZ -0.01 -0.19 -0.29 -0.04 7.32 6.79 1svlA1 SER 608 H 0.14 0.06 0.10 -0.55 8.46 8.22 1svlA1 SER 608 HA 0.17 0.26 0.65 -0.75 4.49 4.82 1svlA1 SER 608 HB2 0.09 0.00 0.17 -0.04 3.95 4.17 1svlA1 SER 608 HB3 0.07 0.16 0.10 -0.04 3.93 4.22 1svlA1 LEU 609 H 0.14 0.22 0.18 -0.55 8.37 8.37 1svlA1 LEU 609 HA 0.40 0.14 0.37 -0.75 4.35 4.51 1svlA1 LEU 609 HB2 0.10 -0.02 0.07 -0.04 1.64 1.75 1svlA1 LEU 609 HB3 0.15 0.03 0.08 -0.04 1.64 1.86 1svlA1 LEU 609 HG 0.03 -0.01 0.14 -0.04 1.64 1.76 1svlA1 LEU 609 HD13 -0.01 0.01 0.04 -0.04 0.93 0.93 1svlA1 LEU 609 HD23 -0.05 0.03 0.01 -0.04 0.89 0.84 1svlA1 SER 610 H 0.13 0.04 -0.34 -0.55 8.46 7.74 1svlA1 SER 610 HA 0.09 0.10 0.39 -0.75 4.49 4.31 1svlA1 SER 610 HB2 0.07 -0.05 0.07 -0.04 3.95 4.00 1svlA1 SER 610 HB3 0.05 0.06 -0.03 -0.04 3.93 3.97 1svlA1 VAL 611 H 0.14 0.10 -0.09 -0.55 8.24 7.84 1svlA1 VAL 611 HA 0.09 0.07 0.38 -0.75 4.13 3.91 1svlA1 VAL 611 HB 0.14 0.05 0.04 -0.04 2.12 2.31 1svlA1 VAL 611 HG13 0.04 0.00 0.07 -0.04 0.97 1.04 1svlA1 VAL 611 HG23 0.25 0.07 0.08 -0.04 0.95 1.32 1svlA1 TYR 612 H 0.31 0.36 -0.30 -0.55 8.29 8.11 1svlA1 TYR 612 HA -0.00 0.04 0.37 -0.75 4.56 4.22 1svlA1 TYR 612 HB2 -0.15 0.06 -0.00 -0.04 3.06 2.93 1svlA1 TYR 612 HB3 0.18 0.07 0.05 -0.04 2.98 3.24 1svlA1 TYR 612 HD2 -0.19 0.01 -0.12 -0.04 7.15 6.81 1svlA1 TYR 612 HE2 -0.11 0.01 -0.09 -0.04 6.85 6.62 1svlA1 GLN 613 H 0.22 0.59 -0.07 -0.55 8.47 8.67 1svlA1 GLN 613 HA 0.05 0.02 0.41 -0.75 4.36 4.09 1svlA1 GLN 613 HB2 0.08 0.06 0.13 -0.04 2.15 2.38 1svlA1 GLN 613 HB3 0.08 -0.05 0.05 -0.04 2.02 2.06 1svlA1 GLN 613 HG2 0.23 -0.06 0.05 -0.04 2.40 2.58 1svlA1 GLN 613 HG3 0.23 0.49 0.20 -0.04 2.39 3.28 1svlA1 GLN 613 HE21 0.08 -0.02 -0.02 -0.04 6.97 6.97 1svlA1 GLN 613 HE22 0.15 0.01 0.00 -0.04 7.69 7.81 1svlA1 LYS 614 H 0.06 0.48 -0.29 -0.55 8.42 8.12 1svlA1 LYS 614 HA 0.10 0.01 0.44 -0.75 4.32 4.13 1svlA1 LYS 614 HB2 0.04 0.02 0.08 -0.04 1.87 1.97 1svlA1 LYS 614 HB3 0.07 0.16 0.11 -0.04 1.79 2.08 1svlA1 LYS 614 HG2 0.13 -0.06 -0.12 -0.04 1.46 1.38 1svlA1 LYS 614 HG3 0.09 -0.04 0.01 -0.04 1.46 1.49 1svlA1 LYS 614 HD2 0.07 0.07 -0.07 -0.04 1.69 1.72 1svlA1 LYS 614 HD3 0.08 -0.04 -0.08 -0.04 1.68 1.60 1svlA1 LYS 614 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.93 1svlA1 LYS 614 HE3 0.04 -0.00 -0.04 -0.04 2.99 2.95 1svlA1 MET 615 H -0.00 0.47 -0.14 -0.55 8.47 8.25 1svlA1 MET 615 HA 0.03 0.19 0.41 -0.75 4.52 4.40 1svlA1 MET 615 HB2 -0.26 0.24 0.21 -0.04 2.15 2.29 1svlA1 MET 615 HB3 -0.08 -0.12 -0.02 -0.04 2.03 1.77 1svlA1 MET 615 HG2 0.06 0.03 -0.10 -0.04 2.63 2.58 1svlA1 MET 615 HG3 0.05 0.31 0.06 -0.04 2.56 2.94 1svlA1 MET 615 HE3 0.25 -0.00 -0.20 -0.04 2.10 2.11 1svlA1 LYS 616 H -0.20 0.54 -0.17 -0.55 8.42 8.03 1svlA1 LYS 616 HA -0.08 0.03 0.40 -0.75 4.32 3.93 1svlA1 LYS 616 HB2 -0.06 0.13 0.12 -0.04 1.87 2.02 1svlA1 LYS 616 HB3 0.00 -0.02 -0.01 -0.04 1.79 1.71 1svlA1 LYS 616 HG2 -0.42 -0.08 0.02 -0.04 1.46 0.93 1svlA1 LYS 616 HG3 -0.40 0.00 -0.03 -0.04 1.46 0.99 1svlA1 LYS 616 HD2 0.08 0.06 -0.02 -0.04 1.69 1.77 1svlA1 LYS 616 HD3 0.26 -0.02 -0.01 -0.04 1.68 1.87 1svlA1 LYS 616 HE2 0.35 -0.03 -0.02 -0.04 2.99 3.25 1svlA1 LYS 616 HE3 0.13 -0.01 -0.03 -0.04 2.99 3.05 1svlA1 PHE 617 H 0.13 0.42 -0.32 -0.55 8.34 8.02 1svlA1 PHE 617 HA -0.07 0.02 0.48 -0.75 4.62 4.30 1svlA1 PHE 617 HB2 -0.02 0.08 0.15 -0.04 3.15 3.32 1svlA1 PHE 617 HB3 -0.02 0.13 0.27 -0.04 3.06 3.40 1svlA1 PHE 617 HD2 -0.02 0.01 -0.03 -0.04 7.28 7.20 1svlA1 PHE 617 HE2 -0.02 -0.01 -0.04 -0.04 7.38 7.27 1svlA1 PHE 617 HZ -0.02 -0.01 -0.03 -0.04 7.32 7.22 1svlA1 ASN 618 H 0.10 0.96 0.07 -0.55 8.53 9.12 1svlA1 ASN 618 HA -0.13 0.02 0.38 -0.75 4.76 4.28 1svlA1 ASN 618 HB2 0.05 0.19 0.20 -0.04 2.88 3.27 1svlA1 ASN 618 HB3 0.04 -0.27 -0.03 -0.04 2.79 2.49 1svlA1 ASN 618 HD21 0.09 -0.12 -0.18 -0.04 7.03 6.78 1svlA1 ASN 618 HD22 0.08 0.67 -0.09 -0.04 7.74 8.36 1svlA1 VAL 619 H -0.03 0.55 -0.30 -0.55 8.24 7.91 1svlA1 VAL 619 HA 0.09 -0.07 0.47 -0.75 4.13 3.87 1svlA1 VAL 619 HB -0.04 0.18 0.10 -0.04 2.12 2.33 1svlA1 VAL 619 HG13 0.05 0.00 -0.12 -0.04 0.97 0.87 1svlA1 VAL 619 HG23 0.13 0.09 -0.04 -0.04 0.95 1.09 1svlA1 ALA 620 H -0.23 0.56 -0.12 -0.55 8.40 8.06 1svlA1 ALA 620 HA -1.21 -0.02 0.39 -0.75 4.34 2.74 1svlA1 ALA 620 HB3 -0.38 0.03 0.15 -0.04 1.41 1.17 1svlA1 MET 621 H -0.35 0.32 -0.39 -0.55 8.47 7.50 1svlA1 MET 621 HA -0.25 0.08 0.63 -0.75 4.52 4.21 1svlA1 MET 621 HB2 -0.29 -0.04 0.07 -0.04 2.15 1.84 1svlA1 MET 621 HB3 -0.22 -0.04 0.01 -0.04 2.03 1.73 1svlA1 MET 621 HG2 -1.18 0.22 -0.04 -0.04 2.63 1.60 1svlA1 MET 621 HG3 -0.87 -0.08 -0.08 -0.04 2.56 1.50 1svlA1 MET 621 HE3 -0.37 0.01 -0.19 -0.04 2.10 1.51 1svlA1 GLY 622 H -0.06 0.28 -0.21 -0.55 8.43 7.89 1svlA1 GLY 622 HA2 0.13 0.09 0.38 -0.51 4.01 4.09 1svlA1 GLY 622 HA3 0.08 -0.02 0.54 -0.51 4.01 4.10 1svlA1 ILE 623 H -0.02 0.58 0.14 -0.55 8.25 8.40 1svlA1 ILE 623 HA 0.02 0.15 0.61 -0.75 4.18 4.21 1svlA1 ILE 623 HB 0.01 -0.10 0.06 -0.04 1.89 1.82 1svlA1 ILE 623 HG12 -0.03 0.05 -0.15 -0.04 1.49 1.32 1svlA1 ILE 623 HG13 -0.10 -0.03 -0.10 -0.04 1.21 0.95 1svlA1 ILE 623 HG23 0.03 0.02 -0.13 -0.04 0.93 0.82 1svlA1 ILE 623 HD13 -0.02 -0.02 -0.05 -0.04 0.88 0.74 1svlA1 GLY 624 H 0.06 -0.14 -0.06 -0.55 8.43 7.75 1svlA1 GLY 624 HA2 0.07 0.11 0.13 -0.51 4.01 3.81 1svlA1 GLY 624 HA3 0.07 0.27 0.74 -0.51 4.01 4.58 1svlA1 VAL 625 H 0.09 0.02 -0.05 -0.55 8.24 7.75 1svlA1 VAL 625 HA 0.08 0.12 0.44 -0.75 4.13 4.01 1svlA1 VAL 625 HB 0.21 -0.10 0.03 -0.04 2.12 2.23 1svlA1 VAL 625 HG13 0.10 0.02 -0.00 -0.04 0.97 1.05 1svlA1 VAL 625 HG23 0.13 0.01 -0.08 -0.04 0.95 0.96 1svlA1 LEU 626 H 0.20 0.13 0.28 -0.55 8.37 8.43 1svlA1 LEU 626 HA 0.09 0.00 0.38 -0.75 4.35 4.07 1svlA1 LEU 626 HB2 0.11 0.09 0.12 -0.04 1.64 1.92 1svlA1 LEU 626 HB3 0.03 -0.03 0.10 -0.04 1.64 1.70 1svlA1 LEU 626 HG 0.18 -0.04 0.06 -0.04 1.64 1.80 1svlA1 LEU 626 HD13 -0.35 -0.02 -0.02 -0.04 0.93 0.49 1svlA1 LEU 626 HD23 0.07 0.02 -0.09 -0.04 0.89 0.84 1svlA1 ASP 627 H 0.09 0.51 -0.84 -0.55 8.40 7.61 1svlA1 ASP 627 HA 0.06 0.09 0.17 -0.75 4.63 4.19 1svlA1 ASP 627 HB2 0.05 0.14 -0.37 -0.04 2.71 2.48 1svlA1 ASP 627 HB3 0.05 0.03 -0.12 -0.04 2.70 2.62