============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TRP 4 1.040 -4.521 26.273 -19.594 -99.200 -91.000 TRP6 4 1.020 -5.651 25.724 -17.591 -99.200 -91.000 PHE 22 1.000 5.154 43.852 -9.542 -99.200 -91.000 TRP 26 1.040 -10.716 45.265 -12.013 -99.200 -91.000 TRP6 26 1.020 -12.413 46.888 -12.288 -99.200 -91.000 TRP 30 1.040 -14.725 32.777 -19.315 -99.200 -91.000 TRP6 30 1.020 -14.000 30.683 -18.498 -99.200 -91.000 PHE 51 1.000 0.337 39.359 -14.622 -99.200 -91.000 HIS 63 0.900 -6.510 18.981 -3.054 -99.200 -91.000 TYR 70 0.840 -12.888 28.738 -13.125 -99.200 -91.000 TYR 79 0.840 -7.444 41.527 -18.939 -99.200 -91.000 TYR 84 0.840 -16.035 36.494 -6.578 -99.200 -91.000 PHE 93 1.000 -15.740 34.412 6.660 -99.200 -91.000 TYR 101 0.840 -22.611 36.272 14.581 -99.200 -91.000 TYR 120 0.840 -2.366 18.726 -5.686 -99.200 -91.000 TYR 126 0.840 4.743 24.892 -5.989 -99.200 -91.000 HIS 128 0.900 1.688 29.551 -0.239 -99.200 -91.000 PHE 149 1.000 -4.966 37.514 -2.381 -99.200 -91.000 PHE 152 1.000 11.734 37.051 4.044 -99.200 -91.000 TRP 156 1.040 1.757 34.563 9.259 -99.200 -91.000 TRP6 156 1.020 1.528 36.892 9.677 -99.200 -91.000 TYR 164 0.840 21.058 30.340 9.004 -99.200 -91.000 PHE 167 1.000 11.850 30.853 2.317 -99.200 -91.000 TRP 174 1.040 7.435 28.700 12.128 -99.200 -91.000 TRP6 174 1.020 8.962 28.276 13.920 -99.200 -91.000 PHE 176 1.000 -2.046 24.051 9.243 -99.200 -91.000 TYR 191 0.840 5.725 35.147 17.121 -99.200 -91.000 TYR 207 0.840 7.545 34.215 23.188 -99.200 -91.000 HIS 220 0.900 0.323 26.342 23.105 -99.200 -91.000 TRP 227 1.040 4.748 27.469 15.547 -99.200 -91.000 TRP6 227 1.020 3.408 28.312 17.322 -99.200 -91.000 PHE 237 1.000 1.479 21.399 5.425 -99.200 -91.000 TYR 239 0.840 0.058 14.081 13.344 -99.200 -91.000 PHE 243 1.000 -4.331 16.685 16.470 -99.200 -91.000 TYR 247 0.840 -9.068 19.402 18.269 -99.200 -91.000 PHE 248 1.000 -14.103 20.079 17.547 -99.200 -91.000 TYR 255 0.840 -15.961 22.878 21.466 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3f3uA1 LYS 257 HA 0.05 -0.07 0.15 -0.75 4.32 3.69 3f3uA1 LYS 257 HB2 0.03 -0.02 0.07 -0.04 1.87 1.91 3f3uA1 LYS 257 HB3 0.03 0.01 0.18 -0.04 1.79 1.97 3f3uA1 LYS 257 HG2 0.03 -0.02 0.02 -0.04 1.46 1.45 3f3uA1 LYS 257 HG3 0.02 -0.00 0.03 -0.04 1.46 1.47 3f3uA1 LYS 257 HD2 0.03 0.00 -0.01 -0.04 1.69 1.67 3f3uA1 LYS 257 HD3 0.04 0.08 -0.11 -0.04 1.68 1.65 3f3uA1 LYS 257 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 3f3uA1 LYS 257 HE3 0.03 -0.00 -0.03 -0.04 2.99 2.95 3f3uA1 ASP 258 H 0.10 0.01 0.07 -0.55 8.40 8.03 3f3uA1 ASP 258 HA 0.10 0.22 0.36 -0.75 4.63 4.56 3f3uA1 ASP 258 HB2 0.22 0.02 0.13 -0.04 2.71 3.04 3f3uA1 ASP 258 HB3 0.40 -0.25 0.25 -0.04 2.70 3.05 3f3uA1 ALA 259 H 0.13 0.18 0.13 -0.55 8.40 8.30 3f3uA1 ALA 259 HA 0.01 0.23 0.81 -0.75 4.34 4.63 3f3uA1 ALA 259 HB3 -0.10 0.02 0.14 -0.04 1.41 1.43 3f3uA1 TRP 260 H 0.32 -0.04 -0.06 -0.55 7.97 7.64 3f3uA1 TRP 260 HA 0.03 0.32 0.88 -0.75 4.62 5.11 3f3uA1 TRP 260 HB2 0.00 -0.07 0.02 -0.04 3.23 3.14 3f3uA1 TRP 260 HB3 -0.01 -0.04 0.10 -0.04 3.23 3.24 3f3uA1 TRP 260 HD1 0.01 -0.16 0.00 -0.04 7.22 7.03 3f3uA1 TRP 260 HE1 0.01 0.01 -0.03 -0.04 10.20 10.15 3f3uA1 TRP 260 HE3 0.02 0.16 -0.14 -0.04 7.59 7.59 3f3uA1 TRP 260 HZ2 0.02 0.03 0.02 -0.04 7.44 7.47 3f3uA1 TRP 260 HZ3 0.08 0.36 -0.01 -0.04 7.13 7.52 3f3uA1 TRP 260 HH2 0.04 0.01 0.02 -0.04 7.19 7.21 3f3uA1 GLU 261 H 0.15 0.00 -0.24 -0.55 8.60 7.97 3f3uA1 GLU 261 HA 0.10 0.37 0.54 -0.75 4.29 4.56 3f3uA1 GLU 261 HB2 0.08 0.10 0.00 -0.04 2.09 2.24 3f3uA1 GLU 261 HB3 0.07 0.01 -0.06 -0.04 1.99 1.97 3f3uA1 GLU 261 HG2 0.11 -0.09 -0.06 -0.04 2.34 2.26 3f3uA1 GLU 261 HG3 0.08 0.01 -0.03 -0.04 2.34 2.37 3f3uA1 ILE 262 H 0.07 0.31 0.26 -0.55 8.25 8.35 3f3uA1 ILE 262 HA 0.14 0.19 0.86 -0.75 4.18 4.61 3f3uA1 ILE 262 HB 0.24 0.04 -0.05 -0.04 1.89 2.08 3f3uA1 ILE 262 HG12 -0.08 0.07 -0.07 -0.04 1.49 1.37 3f3uA1 ILE 262 HG13 -0.01 -0.06 -0.07 -0.04 1.21 1.04 3f3uA1 ILE 262 HG23 0.26 0.02 -0.23 -0.04 0.93 0.94 3f3uA1 ILE 262 HD13 -0.47 -0.00 -0.20 -0.04 0.88 0.16 3f3uA1 PRO 263 HA 0.06 0.05 0.58 -0.51 4.44 4.62 3f3uA1 PRO 263 HB2 0.06 -0.08 -0.02 -0.04 2.28 2.20 3f3uA1 PRO 263 HB3 0.05 0.06 0.11 -0.04 2.02 2.20 3f3uA1 PRO 263 HG2 0.10 0.00 0.08 -0.04 2.03 2.17 3f3uA1 PRO 263 HG3 0.06 0.07 0.07 -0.04 2.03 2.19 3f3uA1 PRO 263 HD2 0.16 0.13 0.22 -0.04 3.68 4.15 3f3uA1 PRO 263 HD3 0.09 0.17 0.11 -0.04 3.65 3.98 3f3uA1 ARG 264 H 0.05 0.12 0.20 -0.55 8.46 8.28 3f3uA1 ARG 264 HA 0.02 0.17 0.32 -0.75 4.34 4.10 3f3uA1 ARG 264 HB2 0.04 -0.07 0.20 -0.04 1.90 2.03 3f3uA1 ARG 264 HB3 0.03 0.05 -0.02 -0.04 1.80 1.82 3f3uA1 ARG 264 HG2 0.12 0.04 0.05 -0.04 1.67 1.84 3f3uA1 ARG 264 HG3 0.08 -0.01 0.09 -0.04 1.67 1.79 3f3uA1 ARG 264 HD2 0.07 -0.05 0.05 -0.04 3.22 3.24 3f3uA1 ARG 264 HD3 0.14 -0.01 0.02 -0.04 3.22 3.34 3f3uA1 GLU 265 H 0.03 0.06 -0.01 -0.55 8.60 8.13 3f3uA1 GLU 265 HA -0.00 0.14 0.37 -0.75 4.29 4.04 3f3uA1 GLU 265 HB2 0.02 0.03 -0.09 -0.04 2.09 2.01 3f3uA1 GLU 265 HB3 0.01 0.04 0.11 -0.04 1.99 2.11 3f3uA1 GLU 265 HG2 0.01 0.04 0.03 -0.04 2.34 2.38 3f3uA1 GLU 265 HG3 0.02 -0.02 0.10 -0.04 2.34 2.39 3f3uA1 SER 266 H 0.07 0.20 -0.90 -0.55 8.46 7.29 3f3uA1 SER 266 HA 0.08 0.07 0.57 -0.75 4.49 4.45 3f3uA1 SER 266 HB2 0.14 -0.14 0.18 -0.04 3.95 4.09 3f3uA1 SER 266 HB3 0.12 -0.04 0.01 -0.04 3.93 3.98 3f3uA1 LEU 267 H 0.02 0.39 -0.47 -0.55 8.37 7.76 3f3uA1 LEU 267 HA 0.07 0.34 0.95 -0.75 4.35 4.95 3f3uA1 LEU 267 HB2 -0.14 0.17 0.08 -0.04 1.64 1.71 3f3uA1 LEU 267 HB3 -0.18 -0.10 -0.15 -0.04 1.64 1.17 3f3uA1 LEU 267 HG -0.06 0.01 -0.29 -0.04 1.64 1.26 3f3uA1 LEU 267 HD13 -0.30 -0.02 -0.15 -0.04 0.93 0.42 3f3uA1 LEU 267 HD23 -0.09 0.01 -0.14 -0.04 0.89 0.63 3f3uA1 ARG 268 H 0.00 0.36 0.13 -0.55 8.46 8.40 3f3uA1 ARG 268 HA -0.07 0.16 0.80 -0.75 4.34 4.48 3f3uA1 ARG 268 HB2 -0.00 0.06 -0.13 -0.04 1.90 1.79 3f3uA1 ARG 268 HB3 0.01 -0.08 0.13 -0.04 1.80 1.82 3f3uA1 ARG 268 HG2 0.01 -0.02 -0.07 -0.04 1.67 1.55 3f3uA1 ARG 268 HG3 -0.00 0.03 -0.23 -0.04 1.67 1.43 3f3uA1 ARG 268 HD2 -0.01 -0.00 -0.05 -0.04 3.22 3.13 3f3uA1 ARG 268 HD3 -0.03 0.06 0.03 -0.04 3.22 3.23 3f3uA1 LEU 269 H -0.19 0.21 -0.03 -0.55 8.37 7.81 3f3uA1 LEU 269 HA -0.00 0.09 0.57 -0.75 4.35 4.25 3f3uA1 LEU 269 HB2 -0.64 0.00 0.12 -0.04 1.64 1.08 3f3uA1 LEU 269 HB3 -0.90 0.01 -0.08 -0.04 1.64 0.63 3f3uA1 LEU 269 HG -0.29 0.01 -0.12 -0.04 1.64 1.20 3f3uA1 LEU 269 HD13 -0.43 -0.02 -0.17 -0.04 0.93 0.28 3f3uA1 LEU 269 HD23 -0.89 0.00 -0.09 -0.04 0.89 -0.12 3f3uA1 GLU 270 H 0.20 0.51 0.41 -0.55 8.60 9.17 3f3uA1 GLU 270 HA 0.18 0.13 0.46 -0.75 4.29 4.30 3f3uA1 GLU 270 HB2 0.07 -0.01 0.04 -0.04 2.09 2.15 3f3uA1 GLU 270 HB3 0.08 -0.02 -0.08 -0.04 1.99 1.93 3f3uA1 GLU 270 HG2 0.05 -0.01 -0.10 -0.04 2.34 2.23 3f3uA1 GLU 270 HG3 0.05 0.05 -0.25 -0.04 2.34 2.15 3f3uA1 VAL 271 H 0.20 0.26 0.19 -0.55 8.24 8.34 3f3uA1 VAL 271 HA -0.03 0.20 0.96 -0.75 4.13 4.51 3f3uA1 VAL 271 HB 0.00 -0.08 0.08 -0.04 2.12 2.07 3f3uA1 VAL 271 HG13 -0.06 0.01 -0.14 -0.04 0.97 0.74 3f3uA1 VAL 271 HG23 0.03 0.00 -0.15 -0.04 0.95 0.79 3f3uA1 LYS 272 H -0.54 0.18 0.14 -0.55 8.42 7.65 3f3uA1 LYS 272 HA -1.20 0.10 0.78 -0.75 4.32 3.25 3f3uA1 LYS 272 HB2 -1.74 0.02 0.04 -0.04 1.87 0.14 3f3uA1 LYS 272 HB3 -0.59 0.00 0.11 -0.04 1.79 1.27 3f3uA1 LYS 272 HG2 -0.41 -0.04 -0.26 -0.04 1.46 0.71 3f3uA1 LYS 272 HG3 -0.92 0.04 0.00 -0.04 1.46 0.54 3f3uA1 LYS 272 HD2 -0.29 0.00 -0.06 -0.04 1.69 1.30 3f3uA1 LYS 272 HD3 -0.26 -0.01 -0.07 -0.04 1.68 1.30 3f3uA1 LYS 272 HE2 -0.10 -0.05 -0.23 -0.04 2.99 2.57 3f3uA1 LYS 272 HE3 -0.07 0.08 -0.09 -0.04 2.99 2.87 3f3uA1 LEU 273 H -0.29 0.68 0.51 -0.55 8.37 8.73 3f3uA1 LEU 273 HA -0.08 0.15 0.69 -0.75 4.35 4.36 3f3uA1 LEU 273 HB2 0.03 0.03 0.01 -0.04 1.64 1.68 3f3uA1 LEU 273 HB3 0.04 -0.03 0.03 -0.04 1.64 1.64 3f3uA1 LEU 273 HG 0.02 -0.05 -0.01 -0.04 1.64 1.55 3f3uA1 LEU 273 HD13 0.23 -0.01 -0.17 -0.04 0.93 0.94 3f3uA1 LEU 273 HD23 0.07 0.01 -0.15 -0.04 0.89 0.78 3f3uA1 GLY 274 H -0.12 0.32 0.34 -0.55 8.43 8.42 3f3uA1 GLY 274 HA2 -0.08 0.13 0.47 -0.51 4.01 4.02 3f3uA1 GLY 274 HA3 -0.05 0.04 0.39 -0.51 4.01 3.89 3f3uA1 GLN 275 H -0.04 0.27 0.18 -0.55 8.47 8.34 3f3uA1 GLN 275 HA 0.04 0.13 0.78 -0.75 4.36 4.56 3f3uA1 GLN 275 HB2 0.02 0.13 0.04 -0.04 2.15 2.29 3f3uA1 GLN 275 HB3 0.01 0.00 0.05 -0.04 2.02 2.04 3f3uA1 GLN 275 HG2 -0.05 -0.08 -0.04 -0.04 2.40 2.19 3f3uA1 GLN 275 HG3 -0.02 0.02 0.07 -0.04 2.39 2.42 3f3uA1 GLN 275 HE21 -0.02 0.00 -0.03 -0.04 6.97 6.88 3f3uA1 GLN 275 HE22 -0.04 -0.01 -0.03 -0.04 7.69 7.58 3f3uA1 GLY 276 H 0.07 0.64 0.27 -0.55 8.43 8.86 3f3uA1 GLY 276 HA2 0.01 0.21 0.86 -0.51 4.01 4.58 3f3uA1 GLY 276 HA3 0.07 -0.03 0.45 -0.51 4.01 3.99 3f3uA1 CYS 277 H -0.05 0.15 0.21 -0.55 8.50 8.26 3f3uA1 CYS 277 HA -0.10 0.23 0.91 -0.75 4.58 4.87 3f3uA1 CYS 277 HB2 -0.31 0.04 0.12 -0.04 2.97 2.79 3f3uA1 CYS 277 HB3 -0.15 0.02 0.10 -0.04 2.97 2.90 3f3uA1 PHE 278 H 0.07 0.01 0.09 -0.55 8.34 7.96 3f3uA1 PHE 278 HA 0.00 0.22 0.74 -0.75 4.62 4.83 3f3uA1 PHE 278 HB2 0.09 0.01 0.07 -0.04 3.15 3.29 3f3uA1 PHE 278 HB3 0.09 0.01 0.09 -0.04 3.06 3.21 3f3uA1 PHE 278 HD2 0.04 -0.02 -0.04 -0.04 7.28 7.22 3f3uA1 PHE 278 HE2 0.03 0.19 0.09 -0.04 7.38 7.65 3f3uA1 PHE 278 HZ 0.02 -0.02 0.02 -0.04 7.32 7.30 3f3uA1 GLY 279 H 0.11 0.10 -0.17 -0.55 8.43 7.92 3f3uA1 GLY 279 HA2 0.08 0.04 0.16 -0.51 4.01 3.78 3f3uA1 GLY 279 HA3 0.10 0.38 0.45 -0.51 4.01 4.44 3f3uA1 GLU 280 H 0.20 0.20 0.19 -0.55 8.60 8.65 3f3uA1 GLU 280 HA 0.14 0.17 1.00 -0.75 4.29 4.84 3f3uA1 GLU 280 HB2 0.47 -0.03 -0.02 -0.04 2.09 2.47 3f3uA1 GLU 280 HB3 0.19 0.13 0.10 -0.04 1.99 2.37 3f3uA1 GLU 280 HG2 0.12 0.05 -0.03 -0.04 2.34 2.43 3f3uA1 GLU 280 HG3 0.16 -0.19 -0.43 -0.04 2.34 1.84 3f3uA1 VAL 281 H 0.10 0.38 0.30 -0.55 8.24 8.47 3f3uA1 VAL 281 HA 0.29 0.52 1.15 -0.75 4.13 5.34 3f3uA1 VAL 281 HB 0.15 -0.08 0.09 -0.04 2.12 2.24 3f3uA1 VAL 281 HG13 0.18 0.01 -0.22 -0.04 0.97 0.89 3f3uA1 VAL 281 HG23 0.21 -0.00 -0.14 -0.04 0.95 0.98 3f3uA1 TRP 282 H 0.43 0.66 0.31 -0.55 7.97 8.81 3f3uA1 TRP 282 HA 0.04 0.13 1.18 -0.75 4.62 5.22 3f3uA1 TRP 282 HB2 0.01 -0.02 0.05 -0.04 3.23 3.23 3f3uA1 TRP 282 HB3 -0.00 0.13 -0.04 -0.04 3.23 3.27 3f3uA1 TRP 282 HD1 0.07 -0.01 -0.40 -0.04 7.22 6.85 3f3uA1 TRP 282 HE1 0.05 -0.02 -0.13 -0.04 10.20 10.07 3f3uA1 TRP 282 HE3 -0.00 -0.06 -0.72 -0.04 7.59 6.77 3f3uA1 TRP 282 HZ2 0.03 -0.01 -0.08 -0.04 7.44 7.34 3f3uA1 TRP 282 HZ3 0.01 0.21 -0.32 -0.04 7.13 6.99 3f3uA1 TRP 282 HH2 0.01 0.00 -0.07 -0.04 7.19 7.10 3f3uA1 MET 283 H 0.09 0.51 0.33 -0.55 8.47 8.85 3f3uA1 MET 283 HA -0.06 0.27 0.99 -0.75 4.52 4.97 3f3uA1 MET 283 HB2 -0.10 0.00 0.15 -0.04 2.15 2.16 3f3uA1 MET 283 HB3 -0.05 -0.07 0.18 -0.04 2.03 2.05 3f3uA1 MET 283 HG2 -0.31 0.05 0.03 -0.04 2.63 2.36 3f3uA1 MET 283 HG3 -1.32 0.01 0.12 -0.04 2.56 1.33 3f3uA1 MET 283 HE3 -0.03 -0.02 -0.07 -0.04 2.10 1.94 3f3uA1 GLY 284 H -0.14 0.39 0.33 -0.55 8.43 8.47 3f3uA1 GLY 284 HA2 0.02 0.05 0.64 -0.51 4.01 4.21 3f3uA1 GLY 284 HA3 0.03 0.04 0.32 -0.51 4.01 3.89 3f3uA1 THR 285 H 0.04 0.29 0.19 -0.55 8.28 8.24 3f3uA1 THR 285 HA 0.10 0.26 0.77 -0.75 4.39 4.77 3f3uA1 THR 285 HB 0.04 -0.02 -0.02 -0.04 4.32 4.27 3f3uA1 THR 285 HG23 0.04 -0.00 -0.51 -0.04 1.22 0.71 3f3uA1 TRP 286 H 0.25 0.68 0.21 -0.55 7.97 8.56 3f3uA1 TRP 286 HA -0.00 0.49 1.06 -0.75 4.62 5.41 3f3uA1 TRP 286 HB2 0.05 -0.03 -0.10 -0.04 3.23 3.11 3f3uA1 TRP 286 HB3 0.06 0.07 0.06 -0.04 3.23 3.38 3f3uA1 TRP 286 HD1 0.01 0.16 0.11 -0.04 7.22 7.46 3f3uA1 TRP 286 HE1 0.01 -0.01 -0.05 -0.04 10.20 10.11 3f3uA1 TRP 286 HE3 0.11 0.02 -0.13 -0.04 7.59 7.55 3f3uA1 TRP 286 HZ2 -0.00 0.04 -0.10 -0.04 7.44 7.34 3f3uA1 TRP 286 HZ3 -0.42 -0.00 -0.09 -0.04 7.13 6.57 3f3uA1 TRP 286 HH2 -0.08 0.07 -0.10 -0.04 7.19 7.04 3f3uA1 ASN 287 H 0.26 0.64 0.29 -0.55 8.53 9.17 3f3uA1 ASN 287 HA -0.07 0.04 0.36 -0.75 4.76 4.34 3f3uA1 ASN 287 HB2 -0.74 0.07 -0.05 -0.04 2.88 2.12 3f3uA1 ASN 287 HB3 -0.31 0.00 0.24 -0.04 2.79 2.68 3f3uA1 ASN 287 HD21 -0.21 0.03 -0.00 -0.04 7.03 6.81 3f3uA1 ASN 287 HD22 -0.75 0.00 -0.01 -0.04 7.74 6.94 3f3uA1 GLY 288 H 0.02 0.18 -0.36 -0.55 8.43 7.73 3f3uA1 GLY 288 HA2 0.00 0.02 0.19 -0.51 4.01 3.71 3f3uA1 GLY 288 HA3 -0.03 0.07 0.26 -0.51 4.01 3.81 3f3uA1 THR 289 H -0.08 0.29 -0.88 -0.55 8.28 7.06 3f3uA1 THR 289 HA -0.02 0.17 0.60 -0.75 4.39 4.37 3f3uA1 THR 289 HB -0.06 -0.06 0.05 -0.04 4.32 4.21 3f3uA1 THR 289 HG23 -0.07 0.04 -0.01 -0.04 1.22 1.14 3f3uA1 THR 290 H -0.00 0.46 0.09 -0.55 8.28 8.28 3f3uA1 THR 290 HA 0.05 0.22 1.30 -0.75 4.39 5.21 3f3uA1 THR 290 HB -0.02 0.03 -0.09 -0.04 4.32 4.20 3f3uA1 THR 290 HG23 -0.24 -0.01 -0.00 -0.04 1.22 0.93 3f3uA1 ARG 291 H 0.12 0.12 0.22 -0.55 8.46 8.37 3f3uA1 ARG 291 HA 0.06 0.29 0.52 -0.75 4.34 4.45 3f3uA1 ARG 291 HB2 0.19 -0.04 0.21 -0.04 1.90 2.22 3f3uA1 ARG 291 HB3 0.17 -0.03 0.02 -0.04 1.80 1.91 3f3uA1 ARG 291 HG2 0.05 0.03 0.08 -0.04 1.67 1.79 3f3uA1 ARG 291 HG3 0.12 -0.01 0.08 -0.04 1.67 1.82 3f3uA1 ARG 291 HD2 0.10 -0.05 0.01 -0.04 3.22 3.25 3f3uA1 ARG 291 HD3 -0.21 0.05 0.09 -0.04 3.22 3.10 3f3uA1 VAL 292 H -0.00 0.34 0.29 -0.55 8.24 8.32 3f3uA1 VAL 292 HA 0.20 0.19 0.94 -0.75 4.13 4.70 3f3uA1 VAL 292 HB 0.10 0.10 -0.06 -0.04 2.12 2.22 3f3uA1 VAL 292 HG13 0.48 0.04 -0.32 -0.04 0.97 1.13 3f3uA1 VAL 292 HG23 0.10 -0.01 -0.42 -0.04 0.95 0.57 3f3uA1 ALA 293 H 0.07 0.60 0.04 -0.55 8.40 8.57 3f3uA1 ALA 293 HA 0.15 0.22 0.90 -0.75 4.34 4.85 3f3uA1 ALA 293 HB3 0.14 -0.02 0.00 -0.04 1.41 1.49 3f3uA1 ILE 294 H 0.16 0.65 0.24 -0.55 8.25 8.75 3f3uA1 ILE 294 HA 0.06 0.28 1.08 -0.75 4.18 4.84 3f3uA1 ILE 294 HB 0.11 -0.07 0.08 -0.04 1.89 1.97 3f3uA1 ILE 294 HG12 -0.06 0.05 -0.30 -0.04 1.49 1.14 3f3uA1 ILE 294 HG13 0.03 -0.10 -0.64 -0.04 1.21 0.46 3f3uA1 ILE 294 HG23 -0.06 0.01 -0.20 -0.04 0.93 0.64 3f3uA1 ILE 294 HD13 -0.07 -0.01 -0.31 -0.04 0.88 0.44 3f3uA1 LYS 295 H 0.12 0.74 0.37 -0.55 8.42 9.09 3f3uA1 LYS 295 HA 0.23 0.19 0.95 -0.75 4.32 4.94 3f3uA1 LYS 295 HB2 0.09 -0.02 0.08 -0.04 1.87 1.99 3f3uA1 LYS 295 HB3 0.12 -0.10 0.14 -0.04 1.79 1.92 3f3uA1 LYS 295 HG2 0.42 0.01 -0.18 -0.04 1.46 1.67 3f3uA1 LYS 295 HG3 0.26 -0.01 0.04 -0.04 1.46 1.71 3f3uA1 LYS 295 HD2 0.08 -0.01 -0.05 -0.04 1.69 1.67 3f3uA1 LYS 295 HD3 -0.07 -0.04 -0.05 -0.04 1.68 1.48 3f3uA1 LYS 295 HE2 -0.17 -0.02 -0.07 -0.04 2.99 2.70 3f3uA1 LYS 295 HE3 0.25 0.02 -0.08 -0.04 2.99 3.15 3f3uA1 THR 296 H 0.29 0.31 0.31 -0.55 8.28 8.64 3f3uA1 THR 296 HA 0.13 0.26 0.84 -0.75 4.39 4.86 3f3uA1 THR 296 HB 0.24 -0.23 0.30 -0.04 4.32 4.60 3f3uA1 THR 296 HG23 0.06 0.00 -0.16 -0.04 1.22 1.08 3f3uA1 LEU 297 H -0.32 0.32 0.17 -0.55 8.37 7.99 3f3uA1 LEU 297 HA -0.51 0.37 0.93 -0.75 4.35 4.39 3f3uA1 LEU 297 HB2 -2.12 0.04 0.00 -0.04 1.64 -0.48 3f3uA1 LEU 297 HB3 -0.77 -0.05 0.08 -0.04 1.64 0.86 3f3uA1 LEU 297 HG -0.30 -0.07 -0.41 -0.04 1.64 0.83 3f3uA1 LEU 297 HD13 -0.26 0.04 -0.16 -0.04 0.93 0.51 3f3uA1 LEU 297 HD23 -0.26 -0.04 -0.06 -0.04 0.89 0.49 3f3uA1 LYS 298 H -0.07 0.85 0.11 -0.55 8.42 8.76 3f3uA1 LYS 298 HA -0.06 0.11 0.73 -0.75 4.32 4.35 3f3uA1 LYS 298 HB2 0.00 -0.10 -0.26 -0.04 1.87 1.47 3f3uA1 LYS 298 HB3 -0.01 0.04 -0.00 -0.04 1.79 1.77 3f3uA1 LYS 298 HG2 -0.02 0.08 -0.08 -0.04 1.46 1.39 3f3uA1 LYS 298 HG3 -0.00 -0.04 -0.02 -0.04 1.46 1.36 3f3uA1 LYS 298 HD2 -0.00 -0.04 -0.09 -0.04 1.69 1.51 3f3uA1 LYS 298 HD3 -0.03 0.11 -0.04 -0.04 1.68 1.68 3f3uA1 LYS 298 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 3f3uA1 LYS 298 HE3 -0.00 -0.04 -0.03 -0.04 2.99 2.89 3f3uA1 PRO 299 HA -0.08 -0.01 0.19 -0.51 4.44 4.03 3f3uA1 PRO 299 HB2 -0.05 0.03 0.01 -0.04 2.28 2.23 3f3uA1 PRO 299 HB3 -0.08 -0.02 0.12 -0.04 2.02 2.01 3f3uA1 PRO 299 HG2 -0.04 0.03 0.11 -0.04 2.03 2.09 3f3uA1 PRO 299 HG3 -0.06 0.03 0.12 -0.04 2.03 2.08 3f3uA1 PRO 299 HD2 -0.05 0.06 0.24 -0.04 3.68 3.89 3f3uA1 PRO 299 HD3 -0.09 0.28 0.32 -0.04 3.65 4.12 3f3uA1 GLY 300 H -0.03 0.14 0.15 -0.55 8.43 8.14 3f3uA1 GLY 300 HA2 -0.01 -0.03 0.37 -0.51 4.01 3.83 3f3uA1 GLY 300 HA3 -0.01 0.19 0.71 -0.51 4.01 4.40 3f3uA1 THR 301 H 0.01 0.50 -0.23 -0.55 8.28 8.01 3f3uA1 THR 301 HA 0.04 0.10 0.54 -0.75 4.39 4.32 3f3uA1 THR 301 HB -0.09 -0.07 0.14 -0.04 4.32 4.25 3f3uA1 THR 301 HG23 -0.05 0.06 -0.01 -0.04 1.22 1.17 3f3uA1 MET 302 H 0.06 0.18 -0.12 -0.55 8.47 8.04 3f3uA1 MET 302 HA 0.09 0.05 0.05 -0.75 4.52 3.96 3f3uA1 MET 302 HB2 0.03 -0.09 0.15 -0.04 2.15 2.20 3f3uA1 MET 302 HB3 0.19 0.29 0.26 -0.04 2.03 2.73 3f3uA1 MET 302 HG2 0.05 -0.05 -0.19 -0.04 2.63 2.40 3f3uA1 MET 302 HG3 0.06 0.14 -0.34 -0.04 2.56 2.37 3f3uA1 MET 302 HE3 -0.18 0.01 -0.09 -0.04 2.10 1.81 3f3uA1 SER 303 H 0.03 0.11 0.07 -0.55 8.46 8.12 3f3uA1 SER 303 HA 0.01 0.15 0.40 -0.75 4.49 4.30 3f3uA1 SER 303 HB2 0.01 -0.01 0.13 -0.04 3.95 4.04 3f3uA1 SER 303 HB3 0.01 0.10 0.12 -0.04 3.93 4.12 3f3uA1 PRO 304 HA 0.03 0.13 0.49 -0.51 4.44 4.58 3f3uA1 PRO 304 HB2 0.01 0.02 0.10 -0.04 2.28 2.36 3f3uA1 PRO 304 HB3 0.00 0.09 0.09 -0.04 2.02 2.16 3f3uA1 PRO 304 HG2 -0.01 0.08 0.12 -0.04 2.03 2.19 3f3uA1 PRO 304 HG3 -0.02 0.06 0.12 -0.04 2.03 2.15 3f3uA1 PRO 304 HD2 0.00 0.07 0.24 -0.04 3.68 3.95 3f3uA1 PRO 304 HD3 -0.00 0.16 0.23 -0.04 3.65 4.00 3f3uA1 GLU 305 H 0.01 0.15 -0.05 -0.55 8.60 8.17 3f3uA1 GLU 305 HA 0.01 0.13 0.38 -0.75 4.29 4.05 3f3uA1 GLU 305 HB2 -0.01 0.07 -0.07 -0.04 2.09 2.04 3f3uA1 GLU 305 HB3 -0.00 0.08 0.07 -0.04 1.99 2.09 3f3uA1 GLU 305 HG2 0.00 0.04 0.07 -0.04 2.34 2.42 3f3uA1 GLU 305 HG3 0.01 -0.22 0.04 -0.04 2.34 2.12 3f3uA1 ALA 306 H 0.01 0.07 -0.28 -0.55 8.40 7.66 3f3uA1 ALA 306 HA -0.03 0.09 0.30 -0.75 4.34 3.95 3f3uA1 ALA 306 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 3f3uA1 PHE 307 H 0.12 0.27 -0.59 -0.55 8.34 7.59 3f3uA1 PHE 307 HA -0.11 0.15 0.74 -0.75 4.62 4.65 3f3uA1 PHE 307 HB2 -0.06 0.05 -0.04 -0.04 3.15 3.06 3f3uA1 PHE 307 HB3 -0.06 0.12 0.04 -0.04 3.06 3.13 3f3uA1 PHE 307 HD2 -0.08 0.01 -0.13 -0.04 7.28 7.04 3f3uA1 PHE 307 HE2 -0.02 0.01 -0.24 -0.04 7.38 7.09 3f3uA1 PHE 307 HZ 0.02 -0.04 -0.53 -0.04 7.32 6.73 3f3uA1 LEU 308 H 0.03 0.38 -0.09 -0.55 8.37 8.15 3f3uA1 LEU 308 HA -0.18 0.03 0.62 -0.75 4.35 4.07 3f3uA1 LEU 308 HB2 -0.01 0.08 0.12 -0.04 1.64 1.79 3f3uA1 LEU 308 HB3 -0.06 -0.05 0.12 -0.04 1.64 1.61 3f3uA1 LEU 308 HG 0.12 -0.01 -0.08 -0.04 1.64 1.63 3f3uA1 LEU 308 HD13 0.03 0.01 -0.09 -0.04 0.93 0.83 3f3uA1 LEU 308 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.78 3f3uA1 GLN 309 H -0.10 0.20 -0.51 -0.55 8.47 7.51 3f3uA1 GLN 309 HA -0.09 0.07 0.56 -0.75 4.36 4.15 3f3uA1 GLN 309 HB2 -0.10 0.15 -0.02 -0.04 2.15 2.14 3f3uA1 GLN 309 HB3 -0.08 0.00 -0.02 -0.04 2.02 1.87 3f3uA1 GLN 309 HG2 -0.05 0.06 -0.09 -0.04 2.40 2.29 3f3uA1 GLN 309 HG3 -0.05 -0.01 -0.03 -0.04 2.39 2.26 3f3uA1 GLN 309 HE21 -0.03 0.01 -0.03 -0.04 6.97 6.88 3f3uA1 GLN 309 HE22 -0.04 0.01 -0.02 -0.04 7.69 7.60 3f3uA1 GLU 310 H -0.24 0.30 -0.40 -0.55 8.60 7.70 3f3uA1 GLU 310 HA -0.17 0.10 0.44 -0.75 4.29 3.90 3f3uA1 GLU 310 HB2 -0.30 0.06 0.05 -0.04 2.09 1.85 3f3uA1 GLU 310 HB3 -0.39 0.05 0.09 -0.04 1.99 1.71 3f3uA1 GLU 310 HG2 -0.23 -0.03 -0.27 -0.04 2.34 1.77 3f3uA1 GLU 310 HG3 -0.19 -0.01 -0.04 -0.04 2.34 2.06 3f3uA1 ALA 311 H -0.25 0.15 -0.15 -0.55 8.40 7.60 3f3uA1 ALA 311 HA -0.29 0.07 0.36 -0.75 4.34 3.72 3f3uA1 ALA 311 HB3 -0.25 0.03 0.02 -0.04 1.41 1.16 3f3uA1 GLN 312 H -0.17 0.34 -0.36 -0.55 8.47 7.73 3f3uA1 GLN 312 HA -0.19 0.05 0.44 -0.75 4.36 3.92 3f3uA1 GLN 312 HB2 -0.09 0.07 0.08 -0.04 2.15 2.17 3f3uA1 GLN 312 HB3 -0.07 -0.01 -0.02 -0.04 2.02 1.88 3f3uA1 GLN 312 HG2 -0.10 0.20 0.06 -0.04 2.40 2.52 3f3uA1 GLN 312 HG3 -0.06 -0.04 -0.01 -0.04 2.39 2.24 3f3uA1 GLN 312 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.88 3f3uA1 GLN 312 HE22 -0.03 -0.00 -0.02 -0.04 7.69 7.60 3f3uA1 VAL 313 H -0.13 0.38 -0.27 -0.55 8.24 7.67 3f3uA1 VAL 313 HA -0.07 0.07 0.49 -0.75 4.13 3.87 3f3uA1 VAL 313 HB -0.08 0.09 0.14 -0.04 2.12 2.23 3f3uA1 VAL 313 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.87 3f3uA1 VAL 313 HG23 -0.01 0.02 0.02 -0.04 0.95 0.95 3f3uA1 MET 314 H -0.19 0.47 -0.15 -0.55 8.47 8.05 3f3uA1 MET 314 HA -0.16 0.10 0.48 -0.75 4.52 4.19 3f3uA1 MET 314 HB2 -0.25 0.02 0.05 -0.04 2.15 1.93 3f3uA1 MET 314 HB3 -0.18 -0.05 0.09 -0.04 2.03 1.85 3f3uA1 MET 314 HG2 -0.15 0.01 -0.02 -0.04 2.63 2.43 3f3uA1 MET 314 HG3 -0.17 0.09 -0.00 -0.04 2.56 2.44 3f3uA1 MET 314 HE3 -0.14 0.00 -0.15 -0.04 2.10 1.77 3f3uA1 LYS 315 H -0.23 0.22 -0.65 -0.55 8.42 7.20 3f3uA1 LYS 315 HA -0.31 0.07 0.40 -0.75 4.32 3.72 3f3uA1 LYS 315 HB2 -0.38 0.22 0.18 -0.04 1.87 1.84 3f3uA1 LYS 315 HB3 -0.12 0.03 -0.02 -0.04 1.79 1.64 3f3uA1 LYS 315 HG2 -0.13 0.01 0.07 -0.04 1.46 1.37 3f3uA1 LYS 315 HG3 -1.24 -0.05 -0.02 -0.04 1.46 0.11 3f3uA1 LYS 315 HD2 0.46 -0.10 -0.02 -0.04 1.69 1.99 3f3uA1 LYS 315 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 3f3uA1 LYS 315 HE2 0.39 0.04 0.01 -0.04 2.99 3.38 3f3uA1 LYS 315 HE3 0.40 -0.06 -0.02 -0.04 2.99 3.27 3f3uA1 LYS 316 H -0.09 0.30 -0.36 -0.55 8.42 7.71 3f3uA1 LYS 316 HA 0.04 0.13 0.68 -0.75 4.32 4.41 3f3uA1 LYS 316 HB2 -0.05 0.10 0.09 -0.04 1.87 1.97 3f3uA1 LYS 316 HB3 -0.01 -0.03 0.14 -0.04 1.79 1.85 3f3uA1 LYS 316 HG2 0.02 -0.03 0.01 -0.04 1.46 1.42 3f3uA1 LYS 316 HG3 -0.01 -0.01 -0.11 -0.04 1.46 1.29 3f3uA1 LYS 316 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 3f3uA1 LYS 316 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.58 3f3uA1 LYS 316 HE2 -0.04 0.28 0.02 -0.04 2.99 3.22 3f3uA1 LYS 316 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 3f3uA1 LEU 317 H -0.03 0.29 -0.63 -0.55 8.37 7.45 3f3uA1 LEU 317 HA 0.18 0.12 0.87 -0.75 4.35 4.78 3f3uA1 LEU 317 HB2 -0.11 0.04 0.12 -0.04 1.64 1.65 3f3uA1 LEU 317 HB3 0.05 -0.08 -0.06 -0.04 1.64 1.51 3f3uA1 LEU 317 HG -0.24 0.05 -0.30 -0.04 1.64 1.11 3f3uA1 LEU 317 HD13 -0.71 -0.03 -0.10 -0.04 0.93 0.04 3f3uA1 LEU 317 HD23 -0.15 0.04 -0.07 -0.04 0.89 0.66 3f3uA1 ARG 318 H 0.13 0.20 0.02 -0.55 8.46 8.26 3f3uA1 ARG 318 HA -0.04 0.22 0.93 -0.75 4.34 4.69 3f3uA1 ARG 318 HB2 0.05 0.03 0.05 -0.04 1.90 1.99 3f3uA1 ARG 318 HB3 0.08 0.05 -0.07 -0.04 1.80 1.82 3f3uA1 ARG 318 HG2 0.02 -0.02 0.02 -0.04 1.67 1.65 3f3uA1 ARG 318 HG3 -0.02 -0.05 -0.25 -0.04 1.67 1.30 3f3uA1 ARG 318 HD2 0.07 0.02 -0.02 -0.04 3.22 3.26 3f3uA1 ARG 318 HD3 0.03 -0.05 -0.04 -0.04 3.22 3.13 3f3uA1 HIS 319 H -0.10 0.49 0.18 -0.55 8.41 8.43 3f3uA1 HIS 319 HA -0.30 0.08 0.53 -0.75 4.63 4.18 3f3uA1 HIS 319 HB2 -1.53 0.24 -0.16 -0.04 3.26 1.78 3f3uA1 HIS 319 HB3 -0.50 -0.04 -0.10 -0.04 3.20 2.51 3f3uA1 HIS 319 HD2 -0.24 0.10 0.10 -0.04 6.97 6.89 3f3uA1 HIS 319 HE1 -0.01 0.02 -0.20 -0.04 7.75 7.52 3f3uA1 GLU 320 H -0.70 0.17 0.15 -0.55 8.60 7.67 3f3uA1 GLU 320 HA -0.11 0.14 0.37 -0.75 4.29 3.94 3f3uA1 GLU 320 HB2 -0.12 0.04 0.08 -0.04 2.09 2.06 3f3uA1 GLU 320 HB3 -0.16 0.02 0.11 -0.04 1.99 1.92 3f3uA1 GLU 320 HG2 -0.41 0.00 0.10 -0.04 2.34 1.99 3f3uA1 GLU 320 HG3 -0.51 -0.06 0.04 -0.04 2.34 1.77 3f3uA1 LYS 321 H 0.20 -0.01 -0.30 -0.55 8.42 7.75 3f3uA1 LYS 321 HA 0.02 0.33 0.98 -0.75 4.32 4.89 3f3uA1 LYS 321 HB2 0.20 -0.11 0.08 -0.04 1.87 2.00 3f3uA1 LYS 321 HB3 0.07 0.09 0.26 -0.04 1.79 2.17 3f3uA1 LYS 321 HG2 0.11 -0.10 -0.08 -0.04 1.46 1.35 3f3uA1 LYS 321 HG3 0.10 0.03 0.10 -0.04 1.46 1.65 3f3uA1 LYS 321 HD2 0.02 0.20 0.10 -0.04 1.69 1.97 3f3uA1 LYS 321 HD3 -0.02 0.08 -0.51 -0.04 1.68 1.19 3f3uA1 LYS 321 HE2 -0.01 -0.05 -0.06 -0.04 2.99 2.82 3f3uA1 LYS 321 HE3 0.03 -0.03 0.03 -0.04 2.99 2.97 3f3uA1 LEU 322 H 0.05 0.31 -0.19 -0.55 8.37 7.99 3f3uA1 LEU 322 HA -0.01 0.13 0.97 -0.75 4.35 4.68 3f3uA1 LEU 322 HB2 -0.04 0.02 0.02 -0.04 1.64 1.61 3f3uA1 LEU 322 HB3 -0.03 0.14 -0.04 -0.04 1.64 1.67 3f3uA1 LEU 322 HG -0.05 -0.10 -0.12 -0.04 1.64 1.34 3f3uA1 LEU 322 HD13 0.04 0.02 -0.15 -0.04 0.93 0.81 3f3uA1 LEU 322 HD23 0.01 -0.01 -0.19 -0.04 0.89 0.66 3f3uA1 VAL 323 H -0.05 0.59 0.13 -0.55 8.24 8.36 3f3uA1 VAL 323 HA -0.07 -0.03 0.31 -0.75 4.13 3.59 3f3uA1 VAL 323 HB -0.10 0.08 0.00 -0.04 2.12 2.06 3f3uA1 VAL 323 HG13 -0.12 -0.02 -0.06 -0.04 0.97 0.73 3f3uA1 VAL 323 HG23 -0.12 -0.02 -0.10 -0.04 0.95 0.67 3f3uA1 GLN 324 H -0.09 0.04 0.17 -0.55 8.47 8.05 3f3uA1 GLN 324 HA -0.01 0.23 0.75 -0.75 4.36 4.57 3f3uA1 GLN 324 HB2 0.05 0.08 0.06 -0.04 2.15 2.30 3f3uA1 GLN 324 HB3 0.03 -0.13 0.13 -0.04 2.02 2.02 3f3uA1 GLN 324 HG2 0.24 -0.06 -0.04 -0.04 2.40 2.50 3f3uA1 GLN 324 HG3 0.37 -0.00 -0.34 -0.04 2.39 2.37 3f3uA1 GLN 324 HE21 0.47 -0.04 0.05 -0.04 6.97 7.41 3f3uA1 GLN 324 HE22 0.42 -0.04 0.03 -0.04 7.69 8.06 3f3uA1 LEU 325 H -0.03 0.29 0.16 -0.55 8.37 8.25 3f3uA1 LEU 325 HA -0.09 -0.00 0.65 -0.75 4.35 4.16 3f3uA1 LEU 325 HB2 -0.20 -0.05 0.02 -0.04 1.64 1.37 3f3uA1 LEU 325 HB3 -0.18 0.11 0.08 -0.04 1.64 1.61 3f3uA1 LEU 325 HG -0.22 0.07 -0.53 -0.04 1.64 0.92 3f3uA1 LEU 325 HD13 -0.20 -0.01 -0.13 -0.04 0.93 0.54 3f3uA1 LEU 325 HD23 -1.00 -0.01 -0.14 -0.04 0.89 -0.30 3f3uA1 TYR 326 H 0.03 0.47 0.52 -0.55 8.29 8.76 3f3uA1 TYR 326 HA 0.26 0.12 0.86 -0.75 4.56 5.06 3f3uA1 TYR 326 HB2 -0.12 0.06 -0.02 -0.04 3.06 2.94 3f3uA1 TYR 326 HB3 -0.15 -0.03 -0.09 -0.04 2.98 2.67 3f3uA1 TYR 326 HD2 0.26 0.07 -0.22 -0.04 7.15 7.21 3f3uA1 TYR 326 HE2 0.18 0.03 -0.03 -0.04 6.85 6.99 3f3uA1 ALA 327 H -0.01 0.42 0.32 -0.55 8.40 8.59 3f3uA1 ALA 327 HA 0.30 0.18 0.83 -0.75 4.34 4.90 3f3uA1 ALA 327 HB3 -0.39 0.02 -0.08 -0.04 1.41 0.92 3f3uA1 VAL 328 H 0.11 0.60 0.14 -0.55 8.24 8.54 3f3uA1 VAL 328 HA 0.01 0.23 0.86 -0.75 4.13 4.48 3f3uA1 VAL 328 HB 0.00 0.10 0.13 -0.04 2.12 2.32 3f3uA1 VAL 328 HG13 -0.10 -0.01 -0.19 -0.04 0.97 0.62 3f3uA1 VAL 328 HG23 0.06 -0.04 -0.22 -0.04 0.95 0.70 3f3uA1 VAL 329 H 0.09 0.66 0.30 -0.55 8.24 8.74 3f3uA1 VAL 329 HA 0.07 0.08 0.74 -0.75 4.13 4.27 3f3uA1 VAL 329 HB 0.26 -0.04 0.22 -0.04 2.12 2.51 3f3uA1 VAL 329 HG13 0.11 0.01 0.02 -0.04 0.97 1.07 3f3uA1 VAL 329 HG23 0.11 0.04 -0.10 -0.04 0.95 0.96 3f3uA1 SER 330 H 0.05 0.17 0.04 -0.55 8.46 8.17 3f3uA1 SER 330 HA 0.03 0.13 0.32 -0.75 4.49 4.21 3f3uA1 SER 330 HB2 0.03 0.03 0.04 -0.04 3.95 4.01 3f3uA1 SER 330 HB3 0.02 0.03 0.14 -0.04 3.93 4.09 3f3uA1 GLU 331 H 0.01 0.24 -0.27 -0.55 8.60 8.03 3f3uA1 GLU 331 HA -0.02 0.10 0.70 -0.75 4.29 4.32 3f3uA1 GLU 331 HB2 0.00 0.08 -0.10 -0.04 2.09 2.03 3f3uA1 GLU 331 HB3 -0.01 -0.01 0.06 -0.04 1.99 1.99 3f3uA1 GLU 331 HG2 0.01 0.08 -0.12 -0.04 2.34 2.27 3f3uA1 GLU 331 HG3 0.02 -0.17 -0.39 -0.04 2.34 1.76 3f3uA1 GLU 332 H -0.04 0.08 0.07 -0.55 8.60 8.15 3f3uA1 GLU 332 HA -0.14 -0.18 0.28 -0.75 4.29 3.50 3f3uA1 GLU 332 HB2 -0.05 0.05 0.04 -0.04 2.09 2.09 3f3uA1 GLU 332 HB3 -0.09 0.03 0.14 -0.04 1.99 2.02 3f3uA1 GLU 332 HG2 -0.04 -0.03 0.15 -0.04 2.34 2.37 3f3uA1 GLU 332 HG3 -0.05 0.03 0.07 -0.04 2.34 2.35 3f3uA1 PRO 333 HA -0.21 -0.06 0.48 -0.51 4.44 4.13 3f3uA1 PRO 333 HB2 -0.40 0.10 0.04 -0.04 2.28 1.97 3f3uA1 PRO 333 HB3 -0.13 0.01 0.16 -0.04 2.02 2.02 3f3uA1 PRO 333 HG2 0.11 0.03 0.15 -0.04 2.03 2.27 3f3uA1 PRO 333 HG3 0.03 0.01 0.11 -0.04 2.03 2.14 3f3uA1 PRO 333 HD2 0.01 0.11 0.47 -0.04 3.68 4.23 3f3uA1 PRO 333 HD3 -0.02 0.04 0.08 -0.04 3.65 3.70 3f3uA1 ILE 334 H -0.31 0.01 0.10 -0.55 8.25 7.50 3f3uA1 ILE 334 HA -0.18 0.29 0.56 -0.75 4.18 4.10 3f3uA1 ILE 334 HB -0.22 -0.10 0.06 -0.04 1.89 1.60 3f3uA1 ILE 334 HG12 -0.00 0.19 -0.03 -0.04 1.49 1.60 3f3uA1 ILE 334 HG13 -0.07 -0.15 -0.56 -0.04 1.21 0.39 3f3uA1 ILE 334 HG23 0.13 -0.00 -0.21 -0.04 0.93 0.81 3f3uA1 ILE 334 HD13 -0.00 0.01 -0.09 -0.04 0.88 0.75 3f3uA1 TYR 335 H 0.04 0.41 0.34 -0.55 8.29 8.53 3f3uA1 TYR 335 HA 0.11 0.35 0.80 -0.75 4.56 5.06 3f3uA1 TYR 335 HB2 -0.02 -0.11 -0.02 -0.04 3.06 2.87 3f3uA1 TYR 335 HB3 -0.00 0.03 -0.05 -0.04 2.98 2.91 3f3uA1 TYR 335 HD2 -0.01 0.03 -0.06 -0.04 7.15 7.06 3f3uA1 TYR 335 HE2 -0.08 -0.04 -0.06 -0.04 6.85 6.64 3f3uA1 ILE 336 H 0.21 0.53 0.24 -0.55 8.25 8.68 3f3uA1 ILE 336 HA -0.01 0.17 0.94 -0.75 4.18 4.53 3f3uA1 ILE 336 HB -0.02 -0.05 0.11 -0.04 1.89 1.89 3f3uA1 ILE 336 HG12 -0.12 0.03 -0.01 -0.04 1.49 1.34 3f3uA1 ILE 336 HG13 -0.04 -0.03 -0.29 -0.04 1.21 0.81 3f3uA1 ILE 336 HG23 -0.13 -0.00 -0.18 -0.04 0.93 0.58 3f3uA1 ILE 336 HD13 -0.48 0.01 -0.05 -0.04 0.88 0.32 3f3uA1 VAL 337 H -0.06 0.78 0.34 -0.55 8.24 8.75 3f3uA1 VAL 337 HA -0.04 0.34 1.11 -0.75 4.13 4.79 3f3uA1 VAL 337 HB -0.23 -0.03 0.12 -0.04 2.12 1.94 3f3uA1 VAL 337 HG13 -0.24 -0.01 -0.17 -0.04 0.97 0.51 3f3uA1 VAL 337 HG23 -0.15 -0.02 -0.28 -0.04 0.95 0.46 3f3uA1 THR 338 H -0.06 0.62 0.38 -0.55 8.28 8.68 3f3uA1 THR 338 HA -0.23 0.01 1.21 -0.75 4.39 4.63 3f3uA1 THR 338 HB -0.18 0.05 0.10 -0.04 4.32 4.25 3f3uA1 THR 338 HG23 -0.11 -0.02 -0.20 -0.04 1.22 0.84 3f3uA1 GLU 339 H -0.52 0.48 0.27 -0.55 8.60 8.29 3f3uA1 GLU 339 HA -0.53 0.14 0.67 -0.75 4.29 3.82 3f3uA1 GLU 339 HB2 -0.07 0.02 0.11 -0.04 2.09 2.11 3f3uA1 GLU 339 HB3 -0.56 0.05 0.15 -0.04 1.99 1.59 3f3uA1 GLU 339 HG2 -0.19 -0.07 0.14 -0.04 2.34 2.18 3f3uA1 GLU 339 HG3 -0.11 -0.01 -0.29 -0.04 2.34 1.89 3f3uA1 TYR 340 H 0.16 0.23 0.12 -0.55 8.29 8.25 3f3uA1 TYR 340 HA -0.00 0.14 0.69 -0.75 4.56 4.63 3f3uA1 TYR 340 HB2 0.07 -0.04 -0.47 -0.04 3.06 2.57 3f3uA1 TYR 340 HB3 0.07 0.01 -0.11 -0.04 2.98 2.91 3f3uA1 TYR 340 HD2 0.05 -0.00 -0.14 -0.04 7.15 7.01 3f3uA1 TYR 340 HE2 0.05 0.01 -0.07 -0.04 6.85 6.79 3f3uA1 MET 341 H -0.41 0.20 0.01 -0.55 8.47 7.72 3f3uA1 MET 341 HA -0.26 0.14 0.96 -0.75 4.52 4.61 3f3uA1 MET 341 HB2 -0.16 -0.05 0.05 -0.04 2.15 1.95 3f3uA1 MET 341 HB3 -0.16 0.17 -0.25 -0.04 2.03 1.75 3f3uA1 MET 341 HG2 -0.12 -0.00 -0.48 -0.04 2.63 1.99 3f3uA1 MET 341 HG3 -0.10 -0.00 -0.27 -0.04 2.56 2.15 3f3uA1 MET 341 HE3 -0.08 -0.00 -0.41 -0.04 2.10 1.56 3f3uA1 SER 342 H -0.26 0.14 0.10 -0.55 8.46 7.89 3f3uA1 SER 342 HA -0.49 0.05 0.03 -0.75 4.49 3.32 3f3uA1 SER 342 HB2 0.04 0.04 0.08 -0.04 3.95 4.08 3f3uA1 SER 342 HB3 -0.02 0.01 0.07 -0.04 3.93 3.95 3f3uA1 LYS 343 H -0.16 0.35 -0.42 -0.55 8.42 7.63 3f3uA1 LYS 343 HA 0.04 0.15 0.80 -0.75 4.32 4.56 3f3uA1 LYS 343 HB2 -0.20 0.14 -0.38 -0.04 1.87 1.38 3f3uA1 LYS 343 HB3 -0.22 -0.00 -0.10 -0.04 1.79 1.43 3f3uA1 LYS 343 HG2 -0.24 0.02 -0.16 -0.04 1.46 1.04 3f3uA1 LYS 343 HG3 0.30 -0.01 -0.05 -0.04 1.46 1.66 3f3uA1 LYS 343 HD2 0.00 -0.11 -0.69 -0.04 1.69 0.85 3f3uA1 LYS 343 HD3 -0.02 -0.04 -0.37 -0.04 1.68 1.21 3f3uA1 LYS 343 HE2 0.22 -0.00 -0.08 -0.04 2.99 3.09 3f3uA1 LYS 343 HE3 0.12 0.07 -0.10 -0.04 2.99 3.04 3f3uA1 GLY 344 H -0.10 0.42 0.01 -0.55 8.43 8.22 3f3uA1 GLY 344 HA2 0.03 0.01 0.30 -0.51 4.01 3.84 3f3uA1 GLY 344 HA3 0.04 0.05 0.45 -0.51 4.01 4.04 3f3uA1 CYS 345 H 0.06 0.09 0.15 -0.55 8.50 8.25 3f3uA1 CYS 345 HA 0.13 0.21 0.49 -0.75 4.58 4.66 3f3uA1 CYS 345 HB2 0.01 0.04 0.19 -0.04 2.97 3.17 3f3uA1 CYS 345 HB3 0.04 -0.45 -0.04 -0.04 2.97 2.48 3f3uA1 LEU 346 H 0.06 1.08 0.38 -0.55 8.37 9.33 3f3uA1 LEU 346 HA 0.06 0.07 0.49 -0.75 4.35 4.22 3f3uA1 LEU 346 HB2 0.01 0.02 -0.02 -0.04 1.64 1.61 3f3uA1 LEU 346 HB3 0.05 0.12 0.25 -0.04 1.64 2.02 3f3uA1 LEU 346 HG 0.08 -0.05 -0.22 -0.04 1.64 1.41 3f3uA1 LEU 346 HD13 0.09 -0.00 -0.04 -0.04 0.93 0.94 3f3uA1 LEU 346 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.79 3f3uA1 LEU 347 H 0.07 0.29 -0.25 -0.55 8.37 7.94 3f3uA1 LEU 347 HA 0.09 0.07 0.25 -0.75 4.35 4.00 3f3uA1 LEU 347 HB2 0.05 -0.12 -0.23 -0.04 1.64 1.29 3f3uA1 LEU 347 HB3 0.03 -0.02 -0.07 -0.04 1.64 1.53 3f3uA1 LEU 347 HG 0.04 0.05 -0.24 -0.04 1.64 1.45 3f3uA1 LEU 347 HD13 0.12 0.01 0.01 -0.04 0.93 1.02 3f3uA1 LEU 347 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.78 3f3uA1 ASP 348 H 0.07 0.13 -0.35 -0.55 8.40 7.70 3f3uA1 ASP 348 HA 0.04 0.08 0.48 -0.75 4.63 4.48 3f3uA1 ASP 348 HB2 0.06 0.10 0.06 -0.04 2.71 2.89 3f3uA1 ASP 348 HB3 0.04 0.01 -0.01 -0.04 2.70 2.70 3f3uA1 PHE 349 H 0.22 0.43 -0.23 -0.55 8.34 8.21 3f3uA1 PHE 349 HA 0.02 -0.02 0.49 -0.75 4.62 4.35 3f3uA1 PHE 349 HB2 0.02 0.18 0.04 -0.04 3.15 3.35 3f3uA1 PHE 349 HB3 0.02 0.08 0.14 -0.04 3.06 3.26 3f3uA1 PHE 349 HD2 0.02 0.06 -0.11 -0.04 7.28 7.21 3f3uA1 PHE 349 HE2 0.03 -0.02 -0.07 -0.04 7.38 7.27 3f3uA1 PHE 349 HZ 0.03 -0.04 -0.05 -0.04 7.32 7.22 3f3uA1 LEU 350 H 0.17 0.58 -0.12 -0.55 8.37 8.45 3f3uA1 LEU 350 HA 0.04 0.02 0.28 -0.75 4.35 3.94 3f3uA1 LEU 350 HB2 0.09 0.03 -0.06 -0.04 1.64 1.65 3f3uA1 LEU 350 HB3 0.05 0.09 -0.55 -0.04 1.64 1.18 3f3uA1 LEU 350 HG 0.06 0.02 -0.06 -0.04 1.64 1.62 3f3uA1 LEU 350 HD13 0.14 -0.00 -0.07 -0.04 0.93 0.97 3f3uA1 LEU 350 HD23 0.09 -0.04 -0.28 -0.04 0.89 0.61 3f3uA1 LYS 351 H 0.02 0.11 -0.48 -0.55 8.42 7.52 3f3uA1 LYS 351 HA -0.01 0.22 0.37 -0.75 4.32 4.15 3f3uA1 LYS 351 HB2 0.02 -0.02 0.13 -0.04 1.87 1.96 3f3uA1 LYS 351 HB3 0.00 -0.09 -0.00 -0.04 1.79 1.66 3f3uA1 LYS 351 HG2 0.02 -0.03 -0.00 -0.04 1.46 1.40 3f3uA1 LYS 351 HG3 0.03 0.08 -0.05 -0.04 1.46 1.48 3f3uA1 LYS 351 HD2 0.05 0.06 -0.05 -0.04 1.69 1.71 3f3uA1 LYS 351 HD3 0.05 0.09 -0.01 -0.04 1.68 1.76 3f3uA1 LYS 351 HE2 0.03 -0.09 -0.05 -0.04 2.99 2.84 3f3uA1 LYS 351 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.94 3f3uA1 GLY 352 H -0.05 0.31 -0.18 -0.55 8.43 7.96 3f3uA1 GLY 352 HA2 -0.04 0.08 0.42 -0.51 4.01 3.96 3f3uA1 GLY 352 HA3 -0.05 -0.01 0.39 -0.51 4.01 3.83 3f3uA1 GLU 353 H -0.05 0.10 0.15 -0.55 8.60 8.26 3f3uA1 GLU 353 HA -0.06 0.07 0.30 -0.75 4.29 3.85 3f3uA1 GLU 353 HB2 -0.01 0.01 0.14 -0.04 2.09 2.19 3f3uA1 GLU 353 HB3 -0.02 -0.02 0.14 -0.04 1.99 2.05 3f3uA1 GLU 353 HG2 0.06 0.02 -0.33 -0.04 2.34 2.05 3f3uA1 GLU 353 HG3 0.09 0.01 0.01 -0.04 2.34 2.41 3f3uA1 MET 354 H -0.23 0.08 -0.19 -0.55 8.47 7.58 3f3uA1 MET 354 HA 0.02 0.04 0.57 -0.75 4.52 4.39 3f3uA1 MET 354 HB2 -0.84 -0.00 0.07 -0.04 2.15 1.34 3f3uA1 MET 354 HB3 -0.86 0.05 -0.03 -0.04 2.03 1.14 3f3uA1 MET 354 HG2 -0.03 -0.02 -0.00 -0.04 2.63 2.53 3f3uA1 MET 354 HG3 0.00 -0.01 0.05 -0.04 2.56 2.56 3f3uA1 MET 354 HE3 0.10 -0.00 -0.02 -0.04 2.10 2.13 3f3uA1 GLY 355 H -0.19 0.58 -0.30 -0.55 8.43 7.98 3f3uA1 GLY 355 HA2 -0.09 -0.01 0.50 -0.51 4.01 3.89 3f3uA1 GLY 355 HA3 -0.11 0.25 0.29 -0.51 4.01 3.93 3f3uA1 LYS 356 H -0.24 0.18 -0.06 -0.55 8.42 7.74 3f3uA1 LYS 356 HA -0.20 0.03 0.32 -0.75 4.32 3.72 3f3uA1 LYS 356 HB2 -1.29 -0.01 -0.04 -0.04 1.87 0.49 3f3uA1 LYS 356 HB3 -0.47 -0.03 0.06 -0.04 1.79 1.31 3f3uA1 LYS 356 HG2 -0.22 -0.02 0.06 -0.04 1.46 1.24 3f3uA1 LYS 356 HG3 -0.27 0.06 0.11 -0.04 1.46 1.32 3f3uA1 LYS 356 HD2 -0.15 -0.06 0.03 -0.04 1.69 1.47 3f3uA1 LYS 356 HD3 -0.27 0.06 0.07 -0.04 1.68 1.50 3f3uA1 LYS 356 HE2 -0.10 -0.06 0.01 -0.04 2.99 2.80 3f3uA1 LYS 356 HE3 -0.77 0.04 -0.02 -0.04 2.99 2.20 3f3uA1 TYR 357 H -0.17 0.12 -0.65 -0.55 8.29 7.04 3f3uA1 TYR 357 HA 0.00 0.18 0.74 -0.75 4.56 4.73 3f3uA1 TYR 357 HB2 -0.01 0.02 0.00 -0.04 3.06 3.03 3f3uA1 TYR 357 HB3 0.00 -0.08 0.04 -0.04 2.98 2.90 3f3uA1 TYR 357 HD2 -0.02 0.04 -0.03 -0.04 7.15 7.10 3f3uA1 TYR 357 HE2 -0.02 -0.02 -0.03 -0.04 6.85 6.74 3f3uA1 LEU 358 H 0.05 0.34 0.11 -0.55 8.37 8.32 3f3uA1 LEU 358 HA 0.09 -0.14 0.60 -0.75 4.35 4.15 3f3uA1 LEU 358 HB2 0.04 0.17 0.15 -0.04 1.64 1.95 3f3uA1 LEU 358 HB3 0.08 -0.10 0.06 -0.04 1.64 1.63 3f3uA1 LEU 358 HG 0.05 0.30 0.14 -0.04 1.64 2.09 3f3uA1 LEU 358 HD13 0.14 -0.02 -0.09 -0.04 0.93 0.93 3f3uA1 LEU 358 HD23 0.19 -0.05 -0.01 -0.04 0.89 0.97 3f3uA1 ARG 359 H 0.07 0.00 0.29 -0.55 8.46 8.26 3f3uA1 ARG 359 HA 0.08 0.36 0.79 -0.75 4.34 4.81 3f3uA1 ARG 359 HB2 0.07 -0.09 0.07 -0.04 1.90 1.91 3f3uA1 ARG 359 HB3 0.13 -0.15 0.13 -0.04 1.80 1.87 3f3uA1 ARG 359 HG2 0.09 0.29 -0.28 -0.04 1.67 1.73 3f3uA1 ARG 359 HG3 0.09 -0.06 -0.04 -0.04 1.67 1.63 3f3uA1 ARG 359 HD2 0.11 -0.32 -0.16 -0.04 3.22 2.81 3f3uA1 ARG 359 HD3 0.07 0.41 0.06 -0.04 3.22 3.73 3f3uA1 LEU 360 H 0.12 0.05 0.17 -0.55 8.37 8.16 3f3uA1 LEU 360 HA 0.04 0.10 0.36 -0.75 4.35 4.10 3f3uA1 LEU 360 HB2 0.13 -0.08 0.22 -0.04 1.64 1.88 3f3uA1 LEU 360 HB3 -0.12 0.07 0.09 -0.04 1.64 1.65 3f3uA1 LEU 360 HG 0.10 0.07 0.10 -0.04 1.64 1.88 3f3uA1 LEU 360 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.83 3f3uA1 LEU 360 HD23 -0.01 0.00 0.03 -0.04 0.89 0.87 3f3uA1 PRO 361 HA -0.06 0.06 0.48 -0.51 4.44 4.41 3f3uA1 PRO 361 HB2 -0.14 0.05 -0.06 -0.04 2.28 2.10 3f3uA1 PRO 361 HB3 -0.49 0.06 0.07 -0.04 2.02 1.62 3f3uA1 PRO 361 HG2 -0.06 0.08 0.02 -0.04 2.03 2.03 3f3uA1 PRO 361 HG3 -0.44 0.10 0.03 -0.04 2.03 1.68 3f3uA1 PRO 361 HD2 0.02 -0.02 -0.03 -0.04 3.68 3.60 3f3uA1 PRO 361 HD3 -0.48 0.12 0.09 -0.04 3.65 3.33 3f3uA1 GLN 362 H 0.02 0.22 -0.23 -0.55 8.47 7.94 3f3uA1 GLN 362 HA 0.03 0.11 0.64 -0.75 4.36 4.39 3f3uA1 GLN 362 HB2 0.07 -0.02 0.20 -0.04 2.15 2.35 3f3uA1 GLN 362 HB3 0.07 -0.00 0.02 -0.04 2.02 2.07 3f3uA1 GLN 362 HG2 0.07 0.03 0.02 -0.04 2.40 2.48 3f3uA1 GLN 362 HG3 0.04 0.01 0.00 -0.04 2.39 2.40 3f3uA1 GLN 362 HE21 0.01 0.02 -0.04 -0.04 6.97 6.92 3f3uA1 GLN 362 HE22 0.01 0.01 -0.07 -0.04 7.69 7.60 3f3uA1 LEU 363 H 0.05 0.58 0.05 -0.55 8.37 8.50 3f3uA1 LEU 363 HA 0.05 0.01 0.35 -0.75 4.35 4.00 3f3uA1 LEU 363 HB2 0.02 -0.01 0.05 -0.04 1.64 1.65 3f3uA1 LEU 363 HB3 0.01 -0.02 -0.03 -0.04 1.64 1.56 3f3uA1 LEU 363 HG 0.05 0.01 -0.05 -0.04 1.64 1.62 3f3uA1 LEU 363 HD13 0.03 0.18 -0.04 -0.04 0.93 1.06 3f3uA1 LEU 363 HD23 0.07 -0.02 0.01 -0.04 0.89 0.91 3f3uA1 VAL 364 H 0.05 0.67 -0.08 -0.55 8.24 8.33 3f3uA1 VAL 364 HA -0.04 0.03 0.56 -0.75 4.13 3.93 3f3uA1 VAL 364 HB 0.14 0.11 0.09 -0.04 2.12 2.42 3f3uA1 VAL 364 HG13 -0.15 -0.02 -0.06 -0.04 0.97 0.70 3f3uA1 VAL 364 HG23 -0.33 -0.01 -0.00 -0.04 0.95 0.56 3f3uA1 ASP 365 H 0.08 0.35 -0.24 -0.55 8.40 8.03 3f3uA1 ASP 365 HA 0.06 0.01 0.55 -0.75 4.63 4.50 3f3uA1 ASP 365 HB2 0.06 0.08 0.19 -0.04 2.71 3.00 3f3uA1 ASP 365 HB3 0.04 0.18 0.23 -0.04 2.70 3.11 3f3uA1 MET 366 H 0.04 0.65 -0.01 -0.55 8.47 8.61 3f3uA1 MET 366 HA 0.03 0.06 0.46 -0.75 4.52 4.31 3f3uA1 MET 366 HB2 0.04 0.08 0.11 -0.04 2.15 2.33 3f3uA1 MET 366 HB3 0.02 -0.08 0.02 -0.04 2.03 1.95 3f3uA1 MET 366 HG2 0.02 0.06 0.02 -0.04 2.63 2.68 3f3uA1 MET 366 HG3 0.05 0.35 0.07 -0.04 2.56 2.98 3f3uA1 MET 366 HE3 -0.05 -0.00 -0.09 -0.04 2.10 1.91 3f3uA1 ALA 367 H 0.04 0.50 -0.33 -0.55 8.40 8.06 3f3uA1 ALA 367 HA 0.10 -0.07 0.26 -0.75 4.34 3.88 3f3uA1 ALA 367 HB3 0.06 0.07 0.11 -0.04 1.41 1.61 3f3uA1 ALA 368 H 0.08 0.54 -0.23 -0.55 8.40 8.25 3f3uA1 ALA 368 HA 0.12 0.01 0.37 -0.75 4.34 4.08 3f3uA1 ALA 368 HB3 0.07 0.04 0.04 -0.04 1.41 1.52 3f3uA1 GLN 369 H 0.08 0.54 -0.26 -0.55 8.47 8.27 3f3uA1 GLN 369 HA 0.07 -0.01 0.37 -0.75 4.36 4.03 3f3uA1 GLN 369 HB2 0.04 0.21 0.24 -0.04 2.15 2.59 3f3uA1 GLN 369 HB3 0.04 0.04 0.15 -0.04 2.02 2.21 3f3uA1 GLN 369 HG2 0.03 -0.08 0.06 -0.04 2.40 2.37 3f3uA1 GLN 369 HG3 0.04 0.20 0.10 -0.04 2.39 2.69 3f3uA1 GLN 369 HE21 0.00 0.25 0.02 -0.04 6.97 7.19 3f3uA1 GLN 369 HE22 0.02 0.04 -0.18 -0.04 7.69 7.53 3f3uA1 ILE 370 H 0.12 0.49 -0.12 -0.55 8.25 8.19 3f3uA1 ILE 370 HA 0.07 0.02 0.40 -0.75 4.18 3.91 3f3uA1 ILE 370 HB 0.32 0.16 0.11 -0.04 1.89 2.44 3f3uA1 ILE 370 HG12 0.05 -0.06 -0.12 -0.04 1.49 1.32 3f3uA1 ILE 370 HG13 0.07 0.23 -0.01 -0.04 1.21 1.47 3f3uA1 ILE 370 HG23 0.18 -0.03 -0.10 -0.04 0.93 0.94 3f3uA1 ILE 370 HD13 0.04 -0.03 -0.16 -0.04 0.88 0.69 3f3uA1 ALA 371 H 0.20 0.64 -0.24 -0.55 8.40 8.46 3f3uA1 ALA 371 HA -0.03 -0.07 0.23 -0.75 4.34 3.73 3f3uA1 ALA 371 HB3 0.03 0.09 0.01 -0.04 1.41 1.49 3f3uA1 SER 372 H 0.07 0.29 -0.61 -0.55 8.46 7.67 3f3uA1 SER 372 HA 0.05 0.01 0.38 -0.75 4.49 4.18 3f3uA1 SER 372 HB2 0.08 0.06 0.08 -0.04 3.95 4.12 3f3uA1 SER 372 HB3 0.10 0.14 0.21 -0.04 3.93 4.33 3f3uA1 GLY 373 H 0.04 0.70 0.05 -0.55 8.43 8.67 3f3uA1 GLY 373 HA2 -0.11 -0.07 0.45 -0.51 4.01 3.77 3f3uA1 GLY 373 HA3 -0.01 0.15 0.29 -0.51 4.01 3.93 3f3uA1 MET 374 H -0.14 0.86 -0.04 -0.55 8.47 8.60 3f3uA1 MET 374 HA -0.31 -0.02 0.45 -0.75 4.52 3.89 3f3uA1 MET 374 HB2 -0.65 0.13 0.02 -0.04 2.15 1.61 3f3uA1 MET 374 HB3 -2.18 -0.07 0.02 -0.04 2.03 -0.25 3f3uA1 MET 374 HG2 -0.18 0.10 -0.02 -0.04 2.63 2.48 3f3uA1 MET 374 HG3 -0.40 -0.02 -0.05 -0.04 2.56 2.05 3f3uA1 MET 374 HE3 -0.18 -0.02 0.01 -0.04 2.10 1.87 3f3uA1 ALA 375 H -0.10 0.42 -0.45 -0.55 8.40 7.72 3f3uA1 ALA 375 HA 0.07 -0.10 0.65 -0.75 4.34 4.22 3f3uA1 ALA 375 HB3 0.06 0.04 0.05 -0.04 1.41 1.51 3f3uA1 TYR 376 H -0.12 0.44 -0.21 -0.55 8.29 7.85 3f3uA1 TYR 376 HA -0.14 0.03 0.49 -0.75 4.56 4.19 3f3uA1 TYR 376 HB2 -0.91 -0.03 0.14 -0.04 3.06 2.22 3f3uA1 TYR 376 HB3 -0.50 0.23 0.21 -0.04 2.98 2.88 3f3uA1 TYR 376 HD2 -0.08 -0.02 -0.07 -0.04 7.15 6.93 3f3uA1 TYR 376 HE2 -0.02 -0.02 -0.06 -0.04 6.85 6.71 3f3uA1 VAL 377 H -0.05 0.46 -0.06 -0.55 8.24 8.03 3f3uA1 VAL 377 HA -0.15 0.05 0.35 -0.75 4.13 3.64 3f3uA1 VAL 377 HB -0.11 -0.00 0.11 -0.04 2.12 2.08 3f3uA1 VAL 377 HG13 0.13 -0.03 -0.32 -0.04 0.97 0.71 3f3uA1 VAL 377 HG23 0.03 0.03 -0.08 -0.04 0.95 0.88 3f3uA1 GLU 378 H -0.07 0.65 -0.13 -0.55 8.60 8.51 3f3uA1 GLU 378 HA 0.06 -0.00 0.54 -0.75 4.29 4.13 3f3uA1 GLU 378 HB2 0.16 0.09 0.29 -0.04 2.09 2.59 3f3uA1 GLU 378 HB3 0.06 0.18 0.18 -0.04 1.99 2.37 3f3uA1 GLU 378 HG2 0.08 0.05 0.01 -0.04 2.34 2.43 3f3uA1 GLU 378 HG3 0.15 -0.01 0.14 -0.04 2.34 2.58 3f3uA1 ARG 379 H -0.09 0.46 -0.26 -0.55 8.46 8.01 3f3uA1 ARG 379 HA -0.03 0.00 0.39 -0.75 4.34 3.95 3f3uA1 ARG 379 HB2 -0.14 0.13 0.19 -0.04 1.90 2.04 3f3uA1 ARG 379 HB3 -0.06 -0.04 0.09 -0.04 1.80 1.74 3f3uA1 ARG 379 HG2 0.00 -0.08 0.06 -0.04 1.67 1.61 3f3uA1 ARG 379 HG3 -0.00 0.21 0.12 -0.04 1.67 1.95 3f3uA1 ARG 379 HD2 0.02 -0.01 0.03 -0.04 3.22 3.22 3f3uA1 ARG 379 HD3 0.04 -0.07 0.01 -0.04 3.22 3.15 3f3uA1 MET 380 H -0.25 0.45 -0.08 -0.55 8.47 8.04 3f3uA1 MET 380 HA -0.14 0.09 0.68 -0.75 4.52 4.40 3f3uA1 MET 380 HB2 -0.27 -0.01 0.05 -0.04 2.15 1.88 3f3uA1 MET 380 HB3 -0.18 -0.01 0.11 -0.04 2.03 1.92 3f3uA1 MET 380 HG2 -1.03 0.11 -0.00 -0.04 2.63 1.67 3f3uA1 MET 380 HG3 -0.91 -0.04 -0.03 -0.04 2.56 1.54 3f3uA1 MET 380 HE3 -0.05 0.00 0.09 -0.04 2.10 2.10 3f3uA1 ASN 381 H -0.03 0.28 -0.54 -0.55 8.53 7.69 3f3uA1 ASN 381 HA 0.03 0.06 0.34 -0.75 4.76 4.43 3f3uA1 ASN 381 HB2 0.02 0.12 0.12 -0.04 2.88 3.10 3f3uA1 ASN 381 HB3 0.02 -0.10 0.21 -0.04 2.79 2.88 3f3uA1 ASN 381 HD21 0.01 -0.05 0.05 -0.04 7.03 7.00 3f3uA1 ASN 381 HD22 0.02 -0.05 0.09 -0.04 7.74 7.76 3f3uA1 TYR 382 H 0.11 0.45 -0.02 -0.55 8.29 8.27 3f3uA1 TYR 382 HA -0.02 0.16 0.72 -0.75 4.56 4.67 3f3uA1 TYR 382 HB2 -0.06 0.11 -0.19 -0.04 3.06 2.88 3f3uA1 TYR 382 HB3 -0.05 -0.06 -0.06 -0.04 2.98 2.77 3f3uA1 TYR 382 HD2 -0.03 -0.03 -0.18 -0.04 7.15 6.86 3f3uA1 TYR 382 HE2 -0.08 -0.02 -0.05 -0.04 6.85 6.66 3f3uA1 VAL 383 H -0.71 0.34 0.09 -0.55 8.24 7.41 3f3uA1 VAL 383 HA 0.07 0.08 0.72 -0.75 4.13 4.25 3f3uA1 VAL 383 HB -0.15 0.10 -0.09 -0.04 2.12 1.94 3f3uA1 VAL 383 HG13 0.11 -0.01 -0.42 -0.04 0.97 0.61 3f3uA1 VAL 383 HG23 0.01 0.03 -0.26 -0.04 0.95 0.69 3f3uA1 HIS 384 H 0.19 0.05 0.05 -0.55 8.41 8.16 3f3uA1 HIS 384 HA 0.11 0.23 0.44 -0.75 4.63 4.66 3f3uA1 HIS 384 HB2 0.06 0.06 0.02 -0.04 3.26 3.36 3f3uA1 HIS 384 HB3 0.08 -0.17 0.12 -0.04 3.20 3.19 3f3uA1 HIS 384 HD2 0.02 0.01 -0.09 -0.04 6.97 6.87 3f3uA1 HIS 384 HE1 -0.01 0.12 -0.12 -0.04 7.75 7.69 3f3uA1 ARG 385 H 0.24 0.00 0.03 -0.55 8.46 8.18 3f3uA1 ARG 385 HA 0.25 -0.02 0.22 -0.75 4.34 4.03 3f3uA1 ARG 385 HB2 -0.14 0.41 0.24 -0.04 1.90 2.38 3f3uA1 ARG 385 HB3 -0.24 0.01 0.10 -0.04 1.80 1.64 3f3uA1 ARG 385 HG2 -0.41 -0.04 -0.09 -0.04 1.67 1.09 3f3uA1 ARG 385 HG3 -0.06 -0.11 -0.44 -0.04 1.67 1.01 3f3uA1 ARG 385 HD2 -0.24 0.09 -0.16 -0.04 3.22 2.87 3f3uA1 ARG 385 HD3 -0.34 0.01 -0.06 -0.04 3.22 2.78 3f3uA1 ASP 386 H 0.68 -0.04 -0.39 -0.55 8.40 8.10 3f3uA1 ASP 386 HA 0.10 0.20 0.45 -0.75 4.63 4.63 3f3uA1 ASP 386 HB2 0.03 0.12 -0.42 -0.04 2.71 2.40 3f3uA1 ASP 386 HB3 0.19 -0.05 0.01 -0.04 2.70 2.81 3f3uA1 LEU 387 H 0.13 0.00 0.04 -0.55 8.37 8.00 3f3uA1 LEU 387 HA -0.32 0.10 0.75 -0.75 4.35 4.13 3f3uA1 LEU 387 HB2 -0.05 -0.11 0.13 -0.04 1.64 1.57 3f3uA1 LEU 387 HB3 0.18 0.06 0.12 -0.04 1.64 1.95 3f3uA1 LEU 387 HG 0.15 0.02 -0.26 -0.04 1.64 1.51 3f3uA1 LEU 387 HD13 -0.14 -0.00 -0.01 -0.04 0.93 0.73 3f3uA1 LEU 387 HD23 0.34 0.02 -0.07 -0.04 0.89 1.14 3f3uA1 ARG 388 H -0.09 0.32 0.18 -0.55 8.46 8.32 3f3uA1 ARG 388 HA 0.14 0.12 0.25 -0.75 4.34 4.10 3f3uA1 ARG 388 HB2 -0.75 -0.07 0.06 -0.04 1.90 1.11 3f3uA1 ARG 388 HB3 -0.95 0.25 0.13 -0.04 1.80 1.19 3f3uA1 ARG 388 HG2 -0.30 0.10 -0.47 -0.04 1.67 0.95 3f3uA1 ARG 388 HG3 -0.38 -0.21 -0.13 -0.04 1.67 0.91 3f3uA1 ARG 388 HD2 -1.45 -0.02 -0.08 -0.04 3.22 1.63 3f3uA1 ARG 388 HD3 -1.20 0.09 -0.11 -0.04 3.22 1.95 3f3uA1 ALA 389 H 0.19 0.26 0.09 -0.55 8.40 8.39 3f3uA1 ALA 389 HA 0.05 0.08 0.35 -0.75 4.34 4.07 3f3uA1 ALA 389 HB3 0.11 0.04 0.02 -0.04 1.41 1.54 3f3uA1 ALA 390 H -0.11 0.13 -0.39 -0.55 8.40 7.49 3f3uA1 ALA 390 HA 0.01 -0.04 0.36 -0.75 4.34 3.91 3f3uA1 ALA 390 HB3 -0.12 0.03 0.02 -0.04 1.41 1.30 3f3uA1 ASN 391 H 0.01 0.64 -0.33 -0.55 8.53 8.30 3f3uA1 ASN 391 HA 0.23 0.06 0.63 -0.75 4.76 4.92 3f3uA1 ASN 391 HB2 -0.01 0.03 0.19 -0.04 2.88 3.05 3f3uA1 ASN 391 HB3 0.05 0.14 0.17 -0.04 2.79 3.10 3f3uA1 ASN 391 HD21 0.05 -0.10 0.01 -0.04 7.03 6.94 3f3uA1 ASN 391 HD22 0.01 0.33 0.09 -0.04 7.74 8.13 3f3uA1 ILE 392 H 0.05 0.37 -0.10 -0.55 8.25 8.03 3f3uA1 ILE 392 HA -0.01 0.29 1.16 -0.75 4.18 4.86 3f3uA1 ILE 392 HB 0.02 -0.08 0.11 -0.04 1.89 1.90 3f3uA1 ILE 392 HG12 0.01 -0.02 -0.15 -0.04 1.49 1.29 3f3uA1 ILE 392 HG13 0.02 -0.02 -0.12 -0.04 1.21 1.05 3f3uA1 ILE 392 HG23 -0.01 0.05 -0.19 -0.04 0.93 0.73 3f3uA1 ILE 392 HD13 -0.01 0.01 -0.15 -0.04 0.88 0.68 3f3uA1 LEU 393 H -0.03 0.64 0.19 -0.55 8.37 8.62 3f3uA1 LEU 393 HA 0.01 0.19 0.64 -0.75 4.35 4.44 3f3uA1 LEU 393 HB2 -0.07 0.07 0.00 -0.04 1.64 1.61 3f3uA1 LEU 393 HB3 -0.07 -0.01 -0.17 -0.04 1.64 1.35 3f3uA1 LEU 393 HG -0.09 -0.01 -0.22 -0.04 1.64 1.27 3f3uA1 LEU 393 HD13 -0.12 -0.01 -0.12 -0.04 0.93 0.64 3f3uA1 LEU 393 HD23 0.11 0.01 -0.19 -0.04 0.89 0.78 3f3uA1 VAL 394 H -0.09 0.63 0.09 -0.55 8.24 8.32 3f3uA1 VAL 394 HA -0.16 0.34 0.98 -0.75 4.13 4.54 3f3uA1 VAL 394 HB -0.39 -0.00 -0.14 -0.04 2.12 1.55 3f3uA1 VAL 394 HG13 -0.66 0.05 -0.14 -0.04 0.97 0.18 3f3uA1 VAL 394 HG23 -0.22 -0.00 -0.24 -0.04 0.95 0.44 3f3uA1 GLY 395 H -0.14 0.79 0.15 -0.55 8.43 8.68 3f3uA1 GLY 395 HA2 -0.13 -0.06 0.82 -0.51 4.01 4.13 3f3uA1 GLY 395 HA3 -0.09 0.05 0.33 -0.51 4.01 3.79 3f3uA1 GLU 396 H -0.04 0.10 0.13 -0.55 8.60 8.24 3f3uA1 GLU 396 HA -0.02 0.10 0.53 -0.75 4.29 4.15 3f3uA1 GLU 396 HB2 -0.00 0.05 0.05 -0.04 2.09 2.14 3f3uA1 GLU 396 HB3 0.01 -0.00 0.11 -0.04 1.99 2.07 3f3uA1 GLU 396 HG2 -0.01 -0.12 0.10 -0.04 2.34 2.27 3f3uA1 GLU 396 HG3 0.02 0.06 0.06 -0.04 2.34 2.43 3f3uA1 ASN 397 H 0.01 0.13 0.14 -0.55 8.53 8.26 3f3uA1 ASN 397 HA 0.01 0.04 0.32 -0.75 4.76 4.38 3f3uA1 ASN 397 HB2 0.00 -0.04 0.03 -0.04 2.88 2.83 3f3uA1 ASN 397 HB3 -0.00 0.10 0.08 -0.04 2.79 2.93 3f3uA1 ASN 397 HD21 0.00 0.01 0.01 -0.04 7.03 7.02 3f3uA1 ASN 397 HD22 0.00 -0.01 0.03 -0.04 7.74 7.72 3f3uA1 LEU 398 H -0.02 0.08 -0.21 -0.55 8.37 7.68 3f3uA1 LEU 398 HA -0.12 0.07 0.19 -0.75 4.35 3.74 3f3uA1 LEU 398 HB2 0.01 0.10 -0.36 -0.04 1.64 1.34 3f3uA1 LEU 398 HB3 -0.01 -0.01 0.14 -0.04 1.64 1.72 3f3uA1 LEU 398 HG 0.06 -0.08 -0.10 -0.04 1.64 1.49 3f3uA1 LEU 398 HD13 0.06 0.01 -0.04 -0.04 0.93 0.92 3f3uA1 LEU 398 HD23 0.10 0.01 -0.03 -0.04 0.89 0.94 3f3uA1 VAL 399 H -0.06 0.35 -0.69 -0.55 8.24 7.30 3f3uA1 VAL 399 HA -0.03 0.08 0.56 -0.75 4.13 3.99 3f3uA1 VAL 399 HB -0.05 -0.19 0.00 -0.04 2.12 1.84 3f3uA1 VAL 399 HG13 -0.03 -0.01 -0.18 -0.04 0.97 0.71 3f3uA1 VAL 399 HG23 -0.02 0.06 0.00 -0.04 0.95 0.95 3f3uA1 CYS 400 H -0.02 0.17 0.22 -0.55 8.50 8.32 3f3uA1 CYS 400 HA -0.07 0.32 1.09 -0.75 4.58 5.17 3f3uA1 CYS 400 HB2 0.00 -0.03 0.12 -0.04 2.97 3.02 3f3uA1 CYS 400 HB3 -0.01 -0.05 -0.08 -0.04 2.97 2.79 3f3uA1 LYS 401 H -0.04 0.73 0.25 -0.55 8.42 8.80 3f3uA1 LYS 401 HA -0.01 0.30 0.95 -0.75 4.32 4.81 3f3uA1 LYS 401 HB2 -0.05 -0.08 -0.16 -0.04 1.87 1.53 3f3uA1 LYS 401 HB3 -0.04 -0.01 -0.35 -0.04 1.79 1.35 3f3uA1 LYS 401 HG2 -0.02 0.01 -0.17 -0.04 1.46 1.24 3f3uA1 LYS 401 HG3 -0.03 -0.08 -0.59 -0.04 1.46 0.71 3f3uA1 LYS 401 HD2 -0.05 -0.13 -0.27 -0.04 1.69 1.20 3f3uA1 LYS 401 HD3 -0.03 0.11 -0.49 -0.04 1.68 1.22 3f3uA1 LYS 401 HE2 -0.03 0.32 0.01 -0.04 2.99 3.25 3f3uA1 LYS 401 HE3 -0.03 -0.12 -0.16 -0.04 2.99 2.64 3f3uA1 VAL 402 H -0.00 0.81 0.42 -0.55 8.24 8.91 3f3uA1 VAL 402 HA -0.02 0.03 0.61 -0.75 4.13 4.00 3f3uA1 VAL 402 HB 0.00 0.01 0.19 -0.04 2.12 2.27 3f3uA1 VAL 402 HG13 0.02 -0.01 -0.05 -0.04 0.97 0.89 3f3uA1 VAL 402 HG23 -0.03 -0.01 0.06 -0.04 0.95 0.93 3f3uA1 ALA 403 H -0.01 0.44 0.39 -0.55 8.40 8.67 3f3uA1 ALA 403 HA -0.09 0.11 0.64 -0.75 4.34 4.24 3f3uA1 ALA 403 HB3 -0.24 0.01 -0.07 -0.04 1.41 1.06 3f3uA1 ASP 404 H -0.26 0.24 0.02 -0.55 8.40 7.85 3f3uA1 ASP 404 HA -0.02 0.05 0.60 -0.75 4.63 4.50 3f3uA1 ASP 404 HB2 -0.08 0.11 -0.31 -0.04 2.71 2.40 3f3uA1 ASP 404 HB3 -0.13 0.03 0.03 -0.04 2.70 2.59 3f3uA1 PHE 405 H 0.08 0.17 0.05 -0.55 8.34 8.09 3f3uA1 PHE 405 HA -0.00 0.15 0.63 -0.75 4.62 4.64 3f3uA1 PHE 405 HB2 -0.01 -0.01 -0.05 -0.04 3.15 3.04 3f3uA1 PHE 405 HB3 0.01 0.04 -0.00 -0.04 3.06 3.06 3f3uA1 PHE 405 HD2 0.00 -0.00 -0.03 -0.04 7.28 7.21 3f3uA1 PHE 405 HE2 0.00 0.10 -0.03 -0.04 7.38 7.41 3f3uA1 PHE 405 HZ -0.01 -0.05 -0.11 -0.04 7.32 7.11 3f3uA1 GLY 406 H 0.06 -0.02 -0.23 -0.55 8.43 7.69 3f3uA1 GLY 406 HA2 -0.01 0.01 0.26 -0.51 4.01 3.75 3f3uA1 GLY 406 HA3 0.01 0.15 0.43 -0.51 4.01 4.09 3f3uA1 LEU 407 H 0.03 0.14 -0.02 -0.55 8.37 7.97 3f3uA1 LEU 407 HA 0.08 0.25 0.53 -0.75 4.35 4.45 3f3uA1 LEU 407 HB2 0.01 0.01 0.02 -0.04 1.64 1.63 3f3uA1 LEU 407 HB3 0.03 0.06 0.03 -0.04 1.64 1.72 3f3uA1 LEU 407 HG 0.07 0.13 -0.38 -0.04 1.64 1.42 3f3uA1 LEU 407 HD13 0.07 -0.05 -0.18 -0.04 0.93 0.73 3f3uA1 LEU 407 HD23 -0.02 0.01 -0.08 -0.04 0.89 0.75 3f3uA1 PHE 424 HA 0.05 0.05 0.26 -0.75 4.62 4.22 3f3uA1 PHE 424 HB2 0.04 0.00 0.06 -0.04 3.15 3.21 3f3uA1 PHE 424 HB3 0.05 -0.09 0.04 -0.04 3.06 3.02 3f3uA1 PHE 424 HD2 0.05 -0.05 -0.09 -0.04 7.28 7.14 3f3uA1 PHE 424 HE2 0.07 -0.02 -0.04 -0.04 7.38 7.35 3f3uA1 PHE 424 HZ 0.41 0.05 -0.10 -0.04 7.32 7.63 3f3uA1 PRO 425 HA 0.08 0.14 0.65 -0.51 4.44 4.79 3f3uA1 PRO 425 HB2 -0.03 -0.06 0.17 -0.04 2.28 2.33 3f3uA1 PRO 425 HB3 -0.13 0.04 0.06 -0.04 2.02 1.94 3f3uA1 PRO 425 HG2 -0.20 0.02 0.07 -0.04 2.03 1.88 3f3uA1 PRO 425 HG3 -0.16 0.08 0.11 -0.04 2.03 2.02 3f3uA1 PRO 425 HD2 -1.21 0.09 0.02 -0.04 3.68 2.54 3f3uA1 PRO 425 HD3 -0.31 0.18 0.29 -0.04 3.65 3.77 3f3uA1 ILE 426 H 0.14 0.41 -0.13 -0.55 8.25 8.11 3f3uA1 ILE 426 HA 0.04 0.10 0.17 -0.75 4.18 3.73 3f3uA1 ILE 426 HB 0.27 0.04 -0.00 -0.04 1.89 2.16 3f3uA1 ILE 426 HG12 0.02 -0.03 -0.04 -0.04 1.49 1.40 3f3uA1 ILE 426 HG13 0.01 0.04 -0.19 -0.04 1.21 1.03 3f3uA1 ILE 426 HG23 0.13 0.03 0.03 -0.04 0.93 1.08 3f3uA1 ILE 426 HD13 0.03 0.01 0.00 -0.04 0.88 0.88 3f3uA1 LYS 427 H 0.30 0.09 -0.24 -0.55 8.42 8.02 3f3uA1 LYS 427 HA 0.00 0.10 0.23 -0.75 4.32 3.90 3f3uA1 LYS 427 HB2 0.09 -0.05 0.01 -0.04 1.87 1.88 3f3uA1 LYS 427 HB3 -0.16 0.07 -0.01 -0.04 1.79 1.65 3f3uA1 LYS 427 HG2 -0.04 0.03 -0.08 -0.04 1.46 1.33 3f3uA1 LYS 427 HG3 0.07 -0.15 -0.03 -0.04 1.46 1.32 3f3uA1 LYS 427 HD2 0.11 -0.08 -0.02 -0.04 1.69 1.66 3f3uA1 LYS 427 HD3 0.02 0.30 -0.04 -0.04 1.68 1.92 3f3uA1 LYS 427 HE2 0.01 0.02 -0.13 -0.04 2.99 2.85 3f3uA1 LYS 427 HE3 0.07 -0.18 -0.01 -0.04 2.99 2.82 3f3uA1 TRP 428 H 0.52 0.23 -0.45 -0.55 7.97 7.72 3f3uA1 TRP 428 HA 0.24 0.19 0.75 -0.75 4.62 5.05 3f3uA1 TRP 428 HB2 0.06 0.10 0.02 -0.04 3.23 3.37 3f3uA1 TRP 428 HB3 0.13 0.01 0.07 -0.04 3.23 3.40 3f3uA1 TRP 428 HD1 0.12 0.12 0.12 -0.04 7.22 7.54 3f3uA1 TRP 428 HE1 0.05 -0.14 -0.03 -0.04 10.20 10.04 3f3uA1 TRP 428 HE3 0.06 -0.08 -0.13 -0.04 7.59 7.40 3f3uA1 TRP 428 HZ2 0.04 -0.00 -0.05 -0.04 7.44 7.39 3f3uA1 TRP 428 HZ3 0.05 -0.00 -0.04 -0.04 7.13 7.10 3f3uA1 TRP 428 HH2 0.04 0.03 -0.03 -0.04 7.19 7.19 3f3uA1 THR 429 H 0.15 0.41 -0.22 -0.55 8.28 8.07 3f3uA1 THR 429 HA 0.08 0.04 0.49 -0.75 4.39 4.24 3f3uA1 THR 429 HB -0.06 0.03 0.01 -0.04 4.32 4.26 3f3uA1 THR 429 HG23 -0.11 0.03 -0.17 -0.04 1.22 0.94 3f3uA1 ALA 430 H -0.25 0.10 0.17 -0.55 8.40 7.87 3f3uA1 ALA 430 HA -2.09 0.25 0.47 -0.75 4.34 2.21 3f3uA1 ALA 430 HB3 -0.36 0.01 0.20 -0.04 1.41 1.23 3f3uA1 PRO 431 HA -0.33 0.08 0.41 -0.51 4.44 4.09 3f3uA1 PRO 431 HB2 -0.23 0.03 -0.03 -0.04 2.28 2.01 3f3uA1 PRO 431 HB3 -0.28 0.09 0.09 -0.04 2.02 1.88 3f3uA1 PRO 431 HG2 -0.35 0.02 0.10 -0.04 2.03 1.77 3f3uA1 PRO 431 HG3 -0.37 0.17 0.03 -0.04 2.03 1.82 3f3uA1 PRO 431 HD2 -1.58 0.11 0.23 -0.04 3.68 2.40 3f3uA1 PRO 431 HD3 -1.69 0.26 0.18 -0.04 3.65 2.36 3f3uA1 GLU 432 H -0.29 0.23 -0.15 -0.55 8.60 7.85 3f3uA1 GLU 432 HA -0.11 0.13 0.61 -0.75 4.29 4.17 3f3uA1 GLU 432 HB2 0.06 -0.00 0.16 -0.04 2.09 2.26 3f3uA1 GLU 432 HB3 -0.04 0.10 0.12 -0.04 1.99 2.13 3f3uA1 GLU 432 HG2 -0.13 0.11 -0.20 -0.04 2.34 2.09 3f3uA1 GLU 432 HG3 -0.03 -0.00 0.03 -0.04 2.34 2.29 3f3uA1 ALA 433 H -0.35 0.42 -0.57 -0.55 8.40 7.34 3f3uA1 ALA 433 HA -0.52 -0.02 0.46 -0.75 4.34 3.51 3f3uA1 ALA 433 HB3 -1.11 0.06 -0.09 -0.04 1.41 0.24 3f3uA1 ALA 434 H -0.26 0.48 0.03 -0.55 8.40 8.10 3f3uA1 ALA 434 HA 0.32 0.08 0.48 -0.75 4.34 4.47 3f3uA1 ALA 434 HB3 -0.02 0.02 0.01 -0.04 1.41 1.37 3f3uA1 LEU 435 H -0.30 0.14 -0.38 -0.55 8.37 7.29 3f3uA1 LEU 435 HA -0.27 0.22 0.87 -0.75 4.35 4.41 3f3uA1 LEU 435 HB2 -1.06 0.03 0.10 -0.04 1.64 0.67 3f3uA1 LEU 435 HB3 -1.06 -0.03 -0.01 -0.04 1.64 0.50 3f3uA1 LEU 435 HG -0.32 0.08 0.01 -0.04 1.64 1.37 3f3uA1 LEU 435 HD13 -0.31 -0.01 -0.03 -0.04 0.93 0.54 3f3uA1 LEU 435 HD23 -0.18 0.00 -0.14 -0.04 0.89 0.52 3f3uA1 TYR 436 H -0.21 0.06 -0.18 -0.55 8.29 7.41 3f3uA1 TYR 436 HA -0.03 0.23 0.80 -0.75 4.56 4.81 3f3uA1 TYR 436 HB2 -0.06 0.08 0.11 -0.04 3.06 3.15 3f3uA1 TYR 436 HB3 -0.03 -0.00 0.11 -0.04 2.98 3.02 3f3uA1 TYR 436 HD2 -0.05 0.06 -0.06 -0.04 7.15 7.06 3f3uA1 TYR 436 HE2 -0.04 0.01 -0.05 -0.04 6.85 6.74 3f3uA1 GLY 437 H -0.03 0.11 -0.14 -0.55 8.43 7.82 3f3uA1 GLY 437 HA2 0.17 0.16 0.34 -0.51 4.01 4.17 3f3uA1 GLY 437 HA3 0.17 0.07 0.44 -0.51 4.01 4.19 3f3uA1 ARG 438 H -0.01 0.41 -0.16 -0.55 8.46 8.15 3f3uA1 ARG 438 HA 0.05 0.18 0.77 -0.75 4.34 4.58 3f3uA1 ARG 438 HB2 0.04 0.05 0.03 -0.04 1.90 1.98 3f3uA1 ARG 438 HB3 -0.01 -0.04 0.09 -0.04 1.80 1.80 3f3uA1 ARG 438 HG2 0.00 -0.11 -0.07 -0.04 1.67 1.45 3f3uA1 ARG 438 HG3 0.02 0.06 -0.04 -0.04 1.67 1.67 3f3uA1 ARG 438 HD2 0.01 -0.00 -0.02 -0.04 3.22 3.17 3f3uA1 ARG 438 HD3 0.01 0.04 0.00 -0.04 3.22 3.24 3f3uA1 PHE 439 H 0.25 0.53 -0.21 -0.55 8.34 8.35 3f3uA1 PHE 439 HA 0.03 -0.03 0.67 -0.75 4.62 4.53 3f3uA1 PHE 439 HB2 0.01 0.11 0.11 -0.04 3.15 3.34 3f3uA1 PHE 439 HB3 0.01 -0.05 -0.09 -0.04 3.06 2.89 3f3uA1 PHE 439 HD2 0.04 0.02 -0.02 -0.04 7.28 7.28 3f3uA1 PHE 439 HE2 0.08 0.07 -0.03 -0.04 7.38 7.46 3f3uA1 PHE 439 HZ 0.29 0.03 -0.14 -0.04 7.32 7.47 3f3uA1 THR 440 H 0.11 0.09 0.24 -0.55 8.28 8.17 3f3uA1 THR 440 HA 0.09 0.33 0.81 -0.75 4.39 4.87 3f3uA1 THR 440 HB 0.06 0.00 0.14 -0.04 4.32 4.48 3f3uA1 THR 440 HG23 0.05 0.05 -0.37 -0.04 1.22 0.91 3f3uA1 ILE 441 H 0.09 0.33 0.16 -0.55 8.25 8.28 3f3uA1 ILE 441 HA 0.20 0.01 0.55 -0.75 4.18 4.18 3f3uA1 ILE 441 HB 0.12 0.20 0.18 -0.04 1.89 2.35 3f3uA1 ILE 441 HG12 0.23 0.02 0.13 -0.04 1.49 1.83 3f3uA1 ILE 441 HG13 0.44 -0.05 0.14 -0.04 1.21 1.69 3f3uA1 ILE 441 HG23 0.10 0.02 -0.03 -0.04 0.93 0.97 3f3uA1 ILE 441 HD13 0.13 0.04 0.09 -0.04 0.88 1.10 3f3uA1 LYS 442 H 0.10 0.03 -0.34 -0.55 8.42 7.66 3f3uA1 LYS 442 HA 0.08 0.21 0.79 -0.75 4.32 4.64 3f3uA1 LYS 442 HB2 0.06 -0.09 0.01 -0.04 1.87 1.81 3f3uA1 LYS 442 HB3 0.06 0.27 0.11 -0.04 1.79 2.19 3f3uA1 LYS 442 HG2 0.05 -0.18 -0.05 -0.04 1.46 1.24 3f3uA1 LYS 442 HG3 0.03 0.03 -0.07 -0.04 1.46 1.41 3f3uA1 LYS 442 HD2 -0.01 0.20 0.01 -0.04 1.69 1.85 3f3uA1 LYS 442 HD3 -0.01 -0.10 -0.11 -0.04 1.68 1.42 3f3uA1 LYS 442 HE2 0.01 -0.14 -0.04 -0.04 2.99 2.77 3f3uA1 LYS 442 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.96 3f3uA1 SER 443 H 0.10 0.02 -0.03 -0.55 8.46 8.00 3f3uA1 SER 443 HA 0.11 0.19 0.80 -0.75 4.49 4.83 3f3uA1 SER 443 HB2 -0.09 -0.04 0.17 -0.04 3.95 3.95 3f3uA1 SER 443 HB3 -0.08 0.14 0.19 -0.04 3.93 4.14 3f3uA1 ASP 444 H 0.22 0.52 -0.07 -0.55 8.40 8.52 3f3uA1 ASP 444 HA 0.31 -0.01 0.58 -0.75 4.63 4.76 3f3uA1 ASP 444 HB2 0.32 0.14 0.25 -0.04 2.71 3.38 3f3uA1 ASP 444 HB3 0.36 0.05 0.05 -0.04 2.70 3.12 3f3uA1 VAL 445 H 0.26 0.34 -0.16 -0.55 8.24 8.14 3f3uA1 VAL 445 HA 0.10 -0.06 0.38 -0.75 4.13 3.80 3f3uA1 VAL 445 HB 0.02 0.13 0.22 -0.04 2.12 2.45 3f3uA1 VAL 445 HG13 -0.14 0.05 -0.11 -0.04 0.97 0.73 3f3uA1 VAL 445 HG23 -0.70 0.09 0.09 -0.04 0.95 0.39 3f3uA1 TRP 446 H 0.42 0.31 -0.21 -0.55 7.97 7.95 3f3uA1 TRP 446 HA 0.31 0.22 0.49 -0.75 4.62 4.88 3f3uA1 TRP 446 HB2 0.17 0.14 0.20 -0.04 3.23 3.70 3f3uA1 TRP 446 HB3 0.16 0.01 0.20 -0.04 3.23 3.56 3f3uA1 TRP 446 HD1 0.19 0.11 -0.73 -0.04 7.22 6.76 3f3uA1 TRP 446 HE1 -0.10 0.05 -0.35 -0.04 10.20 9.76 3f3uA1 TRP 446 HE3 0.16 0.13 -0.01 -0.04 7.59 7.84 3f3uA1 TRP 446 HZ2 -0.20 -0.01 -0.07 -0.04 7.44 7.12 3f3uA1 TRP 446 HZ3 0.09 0.13 -0.27 -0.04 7.13 7.05 3f3uA1 TRP 446 HH2 -0.04 0.05 -0.03 -0.04 7.19 7.14 3f3uA1 SER 447 H 0.53 0.34 -0.17 -0.55 8.46 8.61 3f3uA1 SER 447 HA 0.58 0.18 0.48 -0.75 4.49 4.98 3f3uA1 SER 447 HB2 0.37 -0.01 0.22 -0.04 3.95 4.49 3f3uA1 SER 447 HB3 0.39 0.23 0.20 -0.04 3.93 4.70 3f3uA1 PHE 448 H 0.49 0.41 -0.28 -0.55 8.34 8.41 3f3uA1 PHE 448 HA 0.20 -0.09 0.32 -0.75 4.62 4.30 3f3uA1 PHE 448 HB2 0.39 -0.05 0.07 -0.04 3.15 3.52 3f3uA1 PHE 448 HB3 0.08 0.31 0.14 -0.04 3.06 3.55 3f3uA1 PHE 448 HD2 0.09 0.03 -0.15 -0.04 7.28 7.20 3f3uA1 PHE 448 HE2 0.04 -0.02 -0.10 -0.04 7.38 7.27 3f3uA1 PHE 448 HZ 0.06 0.10 -0.06 -0.04 7.32 7.37 3f3uA1 GLY 449 H 0.21 0.54 -0.13 -0.55 8.43 8.51 3f3uA1 GLY 449 HA2 -0.28 -0.04 0.40 -0.51 4.01 3.58 3f3uA1 GLY 449 HA3 -0.40 0.16 0.27 -0.51 4.01 3.53 3f3uA1 ILE 450 H 0.34 0.39 -0.39 -0.55 8.25 8.04 3f3uA1 ILE 450 HA 0.19 0.05 0.50 -0.75 4.18 4.16 3f3uA1 ILE 450 HB 0.25 0.12 0.22 -0.04 1.89 2.44 3f3uA1 ILE 450 HG12 0.26 0.26 0.01 -0.04 1.49 1.97 3f3uA1 ILE 450 HG13 0.24 -0.00 0.02 -0.04 1.21 1.42 3f3uA1 ILE 450 HG23 -0.67 -0.04 -0.05 -0.04 0.93 0.11 3f3uA1 ILE 450 HD13 -0.53 -0.01 -0.08 -0.04 0.88 0.22 3f3uA1 LEU 451 H 0.15 0.76 0.04 -0.55 8.37 8.77 3f3uA1 LEU 451 HA 0.17 -0.14 0.42 -0.75 4.35 4.05 3f3uA1 LEU 451 HB2 0.12 0.10 0.04 -0.04 1.64 1.86 3f3uA1 LEU 451 HB3 -0.27 0.18 0.14 -0.04 1.64 1.65 3f3uA1 LEU 451 HG 0.08 -0.22 -0.01 -0.04 1.64 1.45 3f3uA1 LEU 451 HD13 0.04 -0.01 -0.22 -0.04 0.93 0.70 3f3uA1 LEU 451 HD23 -0.11 0.00 -0.21 -0.04 0.89 0.53 3f3uA1 LEU 452 H -0.34 0.81 -0.06 -0.55 8.37 8.23 3f3uA1 LEU 452 HA -0.19 -0.06 0.38 -0.75 4.35 3.72 3f3uA1 LEU 452 HB2 -0.24 0.24 0.04 -0.04 1.64 1.64 3f3uA1 LEU 452 HB3 -0.19 -0.05 -0.01 -0.04 1.64 1.35 3f3uA1 LEU 452 HG -0.72 0.16 -0.04 -0.04 1.64 1.00 3f3uA1 LEU 452 HD13 -0.04 -0.01 -0.12 -0.04 0.93 0.72 3f3uA1 LEU 452 HD23 -0.16 -0.03 -0.03 -0.04 0.89 0.63 3f3uA1 THR 453 H -0.02 0.51 -0.71 -0.55 8.28 7.51 3f3uA1 THR 453 HA -0.01 0.06 0.45 -0.75 4.39 4.13 3f3uA1 THR 453 HB 0.05 0.15 0.22 -0.04 4.32 4.69 3f3uA1 THR 453 HG23 -0.12 -0.03 -0.11 -0.04 1.22 0.92 3f3uA1 GLU 454 H 0.03 0.44 0.05 -0.55 8.60 8.57 3f3uA1 GLU 454 HA 0.04 0.13 0.31 -0.75 4.29 4.02 3f3uA1 GLU 454 HB2 0.12 -0.03 0.06 -0.04 2.09 2.19 3f3uA1 GLU 454 HB3 0.14 -0.01 -0.01 -0.04 1.99 2.07 3f3uA1 GLU 454 HG2 0.14 0.14 -0.07 -0.04 2.34 2.52 3f3uA1 GLU 454 HG3 0.16 0.20 0.08 -0.04 2.34 2.73 3f3uA1 LEU 455 H -0.00 0.57 -0.14 -0.55 8.37 8.24 3f3uA1 LEU 455 HA 0.03 0.02 0.36 -0.75 4.35 4.01 3f3uA1 LEU 455 HB2 -0.05 0.10 0.04 -0.04 1.64 1.68 3f3uA1 LEU 455 HB3 -0.01 -0.01 -0.06 -0.04 1.64 1.52 3f3uA1 LEU 455 HG -0.00 -0.07 -0.08 -0.04 1.64 1.45 3f3uA1 LEU 455 HD13 -0.06 0.02 -0.09 -0.04 0.93 0.75 3f3uA1 LEU 455 HD23 0.04 -0.01 0.01 -0.04 0.89 0.89 3f3uA1 THR 456 H -0.00 0.25 -0.72 -0.55 8.28 7.25 3f3uA1 THR 456 HA 0.01 0.14 0.54 -0.75 4.39 4.32 3f3uA1 THR 456 HB 0.00 -0.03 0.04 -0.04 4.32 4.29 3f3uA1 THR 456 HG23 -0.03 -0.03 -0.10 -0.04 1.22 1.01 3f3uA1 THR 457 H 0.01 0.20 -0.17 -0.55 8.28 7.77 3f3uA1 THR 457 HA 0.01 0.20 0.76 -0.75 4.39 4.60 3f3uA1 THR 457 HB -0.00 -0.05 0.13 -0.04 4.32 4.36 3f3uA1 THR 457 HG23 -0.01 0.01 -0.04 -0.04 1.22 1.14 3f3uA1 LYS 458 H 0.02 0.13 -0.53 -0.55 8.42 7.48 3f3uA1 LYS 458 HA 0.03 0.04 0.24 -0.75 4.32 3.87 3f3uA1 LYS 458 HB2 -0.00 0.01 0.22 -0.04 1.87 2.06 3f3uA1 LYS 458 HB3 -0.00 0.12 0.13 -0.04 1.79 2.00 3f3uA1 LYS 458 HG2 0.00 -0.13 -0.54 -0.04 1.46 0.75 3f3uA1 LYS 458 HG3 -0.01 -0.02 -0.16 -0.04 1.46 1.23 3f3uA1 LYS 458 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 3f3uA1 LYS 458 HD3 0.02 -0.04 -0.11 -0.04 1.68 1.51 3f3uA1 LYS 458 HE2 -0.01 -0.15 -0.08 -0.04 2.99 2.72 3f3uA1 LYS 458 HE3 -0.03 0.13 -0.08 -0.04 2.99 2.97 3f3uA1 GLY 459 H 0.04 0.65 -0.01 -0.55 8.43 8.57 3f3uA1 GLY 459 HA2 0.08 -0.16 0.21 -0.51 4.01 3.64 3f3uA1 GLY 459 HA3 0.05 0.14 0.17 -0.51 4.01 3.87 3f3uA1 ARG 460 H 0.03 0.24 -0.38 -0.55 8.46 7.79 3f3uA1 ARG 460 HA 0.04 -0.01 0.32 -0.75 4.34 3.94 3f3uA1 ARG 460 HB2 0.00 -0.03 -0.04 -0.04 1.90 1.80 3f3uA1 ARG 460 HB3 0.01 0.01 -0.06 -0.04 1.80 1.71 3f3uA1 ARG 460 HG2 0.01 0.32 -0.01 -0.04 1.67 1.95 3f3uA1 ARG 460 HG3 0.00 -0.04 0.02 -0.04 1.67 1.61 3f3uA1 ARG 460 HD2 0.02 0.01 -0.08 -0.04 3.22 3.14 3f3uA1 ARG 460 HD3 0.01 0.00 -0.00 -0.04 3.22 3.19 3f3uA1 VAL 461 H 0.05 0.05 0.12 -0.55 8.24 7.91 3f3uA1 VAL 461 HA 0.07 0.05 0.38 -0.75 4.13 3.88 3f3uA1 VAL 461 HB 0.05 -0.07 0.11 -0.04 2.12 2.17 3f3uA1 VAL 461 HG13 0.08 0.05 -0.06 -0.04 0.97 0.99 3f3uA1 VAL 461 HG23 0.16 -0.01 0.05 -0.04 0.95 1.11 3f3uA1 PRO 462 HA -0.25 0.06 0.46 -0.51 4.44 4.20 3f3uA1 PRO 462 HB2 -0.53 0.06 -0.15 -0.04 2.28 1.62 3f3uA1 PRO 462 HB3 -0.53 0.05 0.07 -0.04 2.02 1.56 3f3uA1 PRO 462 HG2 -0.94 -0.04 -0.02 -0.04 2.03 0.98 3f3uA1 PRO 462 HG3 -1.45 0.01 -0.03 -0.04 2.03 0.53 3f3uA1 PRO 462 HD2 -0.32 -0.02 0.19 -0.04 3.68 3.48 3f3uA1 PRO 462 HD3 -0.25 0.20 0.12 -0.04 3.65 3.68 3f3uA1 TYR 463 H -0.34 0.11 0.12 -0.55 8.29 7.63 3f3uA1 TYR 463 HA -0.01 0.02 0.29 -0.75 4.56 4.11 3f3uA1 TYR 463 HB2 -0.10 0.19 0.10 -0.04 3.06 3.21 3f3uA1 TYR 463 HB3 -0.06 -0.06 0.10 -0.04 2.98 2.92 3f3uA1 TYR 463 HD2 -0.04 0.02 -0.17 -0.04 7.15 6.91 3f3uA1 TYR 463 HE2 -0.13 0.18 -0.04 -0.04 6.85 6.82 3f3uA1 PRO 464 HA 0.02 0.06 0.09 -0.51 4.44 4.09 3f3uA1 PRO 464 HB2 0.01 -0.01 -0.05 -0.04 2.28 2.19 3f3uA1 PRO 464 HB3 0.00 0.07 0.04 -0.04 2.02 2.10 3f3uA1 PRO 464 HG2 0.01 0.00 0.04 -0.04 2.03 2.04 3f3uA1 PRO 464 HG3 -0.01 0.07 0.03 -0.04 2.03 2.09 3f3uA1 PRO 464 HD2 -0.00 0.04 0.14 -0.04 3.68 3.81 3f3uA1 PRO 464 HD3 -0.06 0.12 0.11 -0.04 3.65 3.78 3f3uA1 GLY 465 H 0.02 0.11 0.10 -0.55 8.43 8.11 3f3uA1 GLY 465 HA2 0.01 -0.04 0.33 -0.51 4.01 3.80 3f3uA1 GLY 465 HA3 0.00 0.10 0.46 -0.51 4.01 4.06 3f3uA1 MET 466 H 0.02 0.54 -0.36 -0.55 8.47 8.12 3f3uA1 MET 466 HA -0.03 0.04 0.83 -0.75 4.52 4.59 3f3uA1 MET 466 HB2 -0.00 0.22 0.04 -0.04 2.15 2.37 3f3uA1 MET 466 HB3 -0.09 -0.07 -0.08 -0.04 2.03 1.75 3f3uA1 MET 466 HG2 -0.09 -0.06 -0.12 -0.04 2.63 2.32 3f3uA1 MET 466 HG3 -0.03 0.11 -0.24 -0.04 2.56 2.37 3f3uA1 MET 466 HE3 -0.25 -0.01 -0.25 -0.04 2.10 1.55 3f3uA1 VAL 467 H -0.03 0.08 0.16 -0.55 8.24 7.91 3f3uA1 VAL 467 HA 0.00 0.21 0.72 -0.75 4.13 4.31 3f3uA1 VAL 467 HB -0.00 -0.03 0.15 -0.04 2.12 2.19 3f3uA1 VAL 467 HG13 -0.00 0.05 0.01 -0.04 0.97 0.98 3f3uA1 VAL 467 HG23 -0.03 -0.06 0.01 -0.04 0.95 0.83 3f3uA1 ASN 468 H 0.01 0.19 0.14 -0.55 8.53 8.32 3f3uA1 ASN 468 HA -0.04 0.13 0.31 -0.75 4.76 4.40 3f3uA1 ASN 468 HB2 0.02 -0.03 0.14 -0.04 2.88 2.96 3f3uA1 ASN 468 HB3 0.02 0.05 0.00 -0.04 2.79 2.82 3f3uA1 ASN 468 HD21 0.10 0.09 0.09 -0.04 7.03 7.27 3f3uA1 ASN 468 HD22 0.07 0.03 0.07 -0.04 7.74 7.87 3f3uA1 ARG 469 H -0.02 0.10 -0.13 -0.55 8.46 7.85 3f3uA1 ARG 469 HA -0.04 0.09 0.39 -0.75 4.34 4.02 3f3uA1 ARG 469 HB2 -0.02 0.03 0.08 -0.04 1.90 1.95 3f3uA1 ARG 469 HB3 -0.03 -0.03 0.05 -0.04 1.80 1.75 3f3uA1 ARG 469 HG2 -0.03 0.02 -0.09 -0.04 1.67 1.53 3f3uA1 ARG 469 HG3 -0.04 -0.01 -0.08 -0.04 1.67 1.49 3f3uA1 ARG 469 HD2 -0.02 0.01 -0.00 -0.04 3.22 3.16 3f3uA1 ARG 469 HD3 -0.03 0.03 -0.01 -0.04 3.22 3.17 3f3uA1 GLU 470 H -0.06 0.09 -0.28 -0.55 8.60 7.80 3f3uA1 GLU 470 HA -0.08 0.04 0.36 -0.75 4.29 3.85 3f3uA1 GLU 470 HB2 -0.06 -0.15 0.15 -0.04 2.09 1.99 3f3uA1 GLU 470 HB3 -0.11 0.11 -0.03 -0.04 1.99 1.93 3f3uA1 GLU 470 HG2 -0.10 0.03 0.03 -0.04 2.34 2.27 3f3uA1 GLU 470 HG3 -0.06 -0.03 0.04 -0.04 2.34 2.25 3f3uA1 VAL 471 H -0.14 0.33 -0.39 -0.55 8.24 7.49 3f3uA1 VAL 471 HA -0.33 0.04 0.36 -0.75 4.13 3.45 3f3uA1 VAL 471 HB -0.20 0.15 0.15 -0.04 2.12 2.18 3f3uA1 VAL 471 HG13 -0.48 -0.00 -0.22 -0.04 0.97 0.24 3f3uA1 VAL 471 HG23 -0.43 0.02 -0.14 -0.04 0.95 0.36 3f3uA1 LEU 472 H -0.12 0.52 0.05 -0.55 8.37 8.27 3f3uA1 LEU 472 HA -0.11 0.04 0.36 -0.75 4.35 3.88 3f3uA1 LEU 472 HB2 -0.07 0.04 0.16 -0.04 1.64 1.73 3f3uA1 LEU 472 HB3 -0.08 -0.00 -0.02 -0.04 1.64 1.49 3f3uA1 LEU 472 HG -0.07 0.03 0.03 -0.04 1.64 1.59 3f3uA1 LEU 472 HD13 -0.03 -0.02 -0.08 -0.04 0.93 0.76 3f3uA1 LEU 472 HD23 -0.09 0.00 -0.02 -0.04 0.89 0.74 3f3uA1 ASP 473 H -0.08 0.49 -0.18 -0.55 8.40 8.08 3f3uA1 ASP 473 HA -0.04 0.01 0.35 -0.75 4.63 4.19 3f3uA1 ASP 473 HB2 -0.06 0.09 0.09 -0.04 2.71 2.78 3f3uA1 ASP 473 HB3 -0.04 -0.03 -0.01 -0.04 2.70 2.58 3f3uA1 GLN 474 H -0.09 0.38 -0.29 -0.55 8.47 7.93 3f3uA1 GLN 474 HA -0.01 0.02 0.42 -0.75 4.36 4.02 3f3uA1 GLN 474 HB2 -0.16 0.18 0.24 -0.04 2.15 2.37 3f3uA1 GLN 474 HB3 -0.16 -0.07 -0.03 -0.04 2.02 1.72 3f3uA1 GLN 474 HG2 -0.10 -0.11 -0.04 -0.04 2.40 2.11 3f3uA1 GLN 474 HG3 -0.18 0.15 0.08 -0.04 2.39 2.40 3f3uA1 GLN 474 HE21 -0.36 -0.02 -0.04 -0.04 6.97 6.50 3f3uA1 GLN 474 HE22 -0.31 0.00 -0.05 -0.04 7.69 7.29 3f3uA1 VAL 475 H -0.04 0.77 0.11 -0.55 8.24 8.54 3f3uA1 VAL 475 HA 0.17 0.29 0.42 -0.75 4.13 4.26 3f3uA1 VAL 475 HB 0.25 0.08 0.08 -0.04 2.12 2.50 3f3uA1 VAL 475 HG13 -0.05 0.05 -0.03 -0.04 0.97 0.90 3f3uA1 VAL 475 HG23 0.03 -0.01 -0.10 -0.04 0.95 0.83 3f3uA1 GLU 476 H -0.00 0.36 -0.37 -0.55 8.60 8.04 3f3uA1 GLU 476 HA 0.02 -0.01 0.39 -0.75 4.29 3.93 3f3uA1 GLU 476 HB2 -0.02 0.28 0.16 -0.04 2.09 2.46 3f3uA1 GLU 476 HB3 -0.00 -0.07 -0.02 -0.04 1.99 1.86 3f3uA1 GLU 476 HG2 -0.07 0.06 0.06 -0.04 2.34 2.35 3f3uA1 GLU 476 HG3 -0.04 -0.09 0.01 -0.04 2.34 2.19 3f3uA1 ARG 477 H 0.03 0.31 -0.26 -0.55 8.46 7.99 3f3uA1 ARG 477 HA 0.04 0.07 0.73 -0.75 4.34 4.43 3f3uA1 ARG 477 HB2 0.03 0.08 0.19 -0.04 1.90 2.16 3f3uA1 ARG 477 HB3 0.04 -0.08 0.24 -0.04 1.80 1.97 3f3uA1 ARG 477 HG2 0.02 -0.04 0.05 -0.04 1.67 1.66 3f3uA1 ARG 477 HG3 0.01 0.03 -0.00 -0.04 1.67 1.67 3f3uA1 ARG 477 HD2 0.01 -0.05 0.03 -0.04 3.22 3.17 3f3uA1 ARG 477 HD3 0.00 -0.05 0.01 -0.04 3.22 3.14 3f3uA1 GLY 478 H 0.09 0.57 -0.52 -0.55 8.43 8.03 3f3uA1 GLY 478 HA2 0.10 0.03 0.30 -0.51 4.01 3.93 3f3uA1 GLY 478 HA3 0.08 -0.04 0.20 -0.51 4.01 3.75 3f3uA1 TYR 479 H 0.19 0.29 -0.32 -0.55 8.29 7.90 3f3uA1 TYR 479 HA 0.05 -0.01 0.48 -0.75 4.56 4.32 3f3uA1 TYR 479 HB2 0.02 -0.01 -0.02 -0.04 3.06 3.02 3f3uA1 TYR 479 HB3 0.02 -0.06 -0.38 -0.04 2.98 2.52 3f3uA1 TYR 479 HD2 0.06 -0.02 -0.21 -0.04 7.15 6.95 3f3uA1 TYR 479 HE2 0.14 -0.04 -0.12 -0.04 6.85 6.79 3f3uA1 ARG 480 H -0.68 0.26 0.16 -0.55 8.46 7.64 3f3uA1 ARG 480 HA -0.27 0.09 0.60 -0.75 4.34 4.00 3f3uA1 ARG 480 HB2 -0.02 -0.05 -0.02 -0.04 1.90 1.77 3f3uA1 ARG 480 HB3 0.16 -0.00 -0.03 -0.04 1.80 1.89 3f3uA1 ARG 480 HG2 0.02 0.20 -0.55 -0.04 1.67 1.29 3f3uA1 ARG 480 HG3 0.09 -0.06 -0.08 -0.04 1.67 1.57 3f3uA1 ARG 480 HD2 0.09 -0.10 -0.00 -0.04 3.22 3.17 3f3uA1 ARG 480 HD3 -0.12 0.07 0.11 -0.04 3.22 3.23 3f3uA1 MET 481 H -0.54 0.10 0.06 -0.55 8.47 7.54 3f3uA1 MET 481 HA -0.20 0.02 0.30 -0.75 4.52 3.89 3f3uA1 MET 481 HB2 -0.32 -0.03 0.12 -0.04 2.15 1.88 3f3uA1 MET 481 HB3 -0.04 0.18 -0.03 -0.04 2.03 2.10 3f3uA1 MET 481 HG2 -0.23 0.02 0.08 -0.04 2.63 2.46 3f3uA1 MET 481 HG3 -0.74 -0.03 0.05 -0.04 2.56 1.80 3f3uA1 MET 481 HE3 -0.95 0.03 0.01 -0.04 2.10 1.14 3f3uA1 PRO 482 HA 0.02 0.09 0.50 -0.51 4.44 4.53 3f3uA1 PRO 482 HB2 -0.07 0.11 0.00 -0.04 2.28 2.28 3f3uA1 PRO 482 HB3 -0.04 -0.01 0.11 -0.04 2.02 2.04 3f3uA1 PRO 482 HG2 -0.00 0.06 -0.13 -0.04 2.03 1.92 3f3uA1 PRO 482 HG3 0.02 -0.00 0.02 -0.04 2.03 2.03 3f3uA1 PRO 482 HD2 0.00 0.03 0.15 -0.04 3.68 3.82 3f3uA1 PRO 482 HD3 0.00 0.11 0.16 -0.04 3.65 3.88 3f3uA1 CYS 483 H -0.49 0.04 0.11 -0.55 8.50 7.61 3f3uA1 CYS 483 HA -0.08 0.08 0.53 -0.75 4.58 4.36 3f3uA1 CYS 483 HB2 -0.46 -0.08 0.16 -0.04 2.97 2.54 3f3uA1 CYS 483 HB3 -0.15 -0.05 0.08 -0.04 2.97 2.80 3f3uA1 PRO 484 HA 0.00 0.08 0.49 -0.51 4.44 4.50 3f3uA1 PRO 484 HB2 0.02 -0.04 -0.07 -0.04 2.28 2.15 3f3uA1 PRO 484 HB3 0.01 0.10 -0.00 -0.04 2.02 2.08 3f3uA1 PRO 484 HG2 0.03 -0.01 0.00 -0.04 2.03 2.01 3f3uA1 PRO 484 HG3 0.03 0.05 0.04 -0.04 2.03 2.11 3f3uA1 PRO 484 HD2 0.10 -0.03 0.20 -0.04 3.68 3.90 3f3uA1 PRO 484 HD3 0.16 0.46 0.28 -0.04 3.65 4.51 3f3uA1 PRO 485 HA 0.00 -0.04 0.54 -0.51 4.44 4.43 3f3uA1 PRO 485 HB2 0.01 0.02 0.01 -0.04 2.28 2.28 3f3uA1 PRO 485 HB3 0.00 -0.01 0.11 -0.04 2.02 2.09 3f3uA1 PRO 485 HG2 0.00 0.08 0.10 -0.04 2.03 2.17 3f3uA1 PRO 485 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 3f3uA1 PRO 485 HD2 0.00 0.11 0.24 -0.04 3.68 3.99 3f3uA1 PRO 485 HD3 -0.00 0.15 0.15 -0.04 3.65 3.91 3f3uA1 GLU 486 H 0.01 0.10 0.16 -0.55 8.60 8.33 3f3uA1 GLU 486 HA 0.04 -0.01 0.33 -0.75 4.29 3.88 3f3uA1 GLU 486 HB2 0.04 0.24 -0.04 -0.04 2.09 2.29 3f3uA1 GLU 486 HB3 0.06 -0.04 0.26 -0.04 1.99 2.23 3f3uA1 GLU 486 HG2 0.03 0.02 0.08 -0.04 2.34 2.43 3f3uA1 GLU 486 HG3 0.02 0.00 -0.11 -0.04 2.34 2.22 3f3uA1 CYS 487 H 0.03 0.47 -0.42 -0.55 8.50 8.03 3f3uA1 CYS 487 HA 0.08 0.16 1.03 -0.75 4.58 5.10 3f3uA1 CYS 487 HB2 0.03 0.04 -0.04 -0.04 2.97 2.96 3f3uA1 CYS 487 HB3 0.03 0.14 -0.03 -0.04 2.97 3.06 3f3uA1 PRO 488 HA 0.08 0.05 0.24 -0.51 4.44 4.29 3f3uA1 PRO 488 HB2 0.20 -0.20 0.04 -0.04 2.28 2.28 3f3uA1 PRO 488 HB3 0.14 0.07 0.09 -0.04 2.02 2.27 3f3uA1 PRO 488 HG2 0.25 0.04 0.08 -0.04 2.03 2.35 3f3uA1 PRO 488 HG3 0.23 0.10 0.11 -0.04 2.03 2.43 3f3uA1 PRO 488 HD2 0.09 0.07 0.14 -0.04 3.68 3.94 3f3uA1 PRO 488 HD3 0.14 0.30 0.32 -0.04 3.65 4.38 3f3uA1 GLU 489 H 0.05 0.17 0.16 -0.55 8.60 8.44 3f3uA1 GLU 489 HA 0.06 0.14 0.50 -0.75 4.29 4.23 3f3uA1 GLU 489 HB2 0.03 -0.00 0.18 -0.04 2.09 2.25 3f3uA1 GLU 489 HB3 0.04 0.04 0.00 -0.04 1.99 2.03 3f3uA1 GLU 489 HG2 -0.03 0.04 0.08 -0.04 2.34 2.38 3f3uA1 GLU 489 HG3 -0.01 0.03 0.05 -0.04 2.34 2.36 3f3uA1 SER 490 H 0.10 0.07 -0.29 -0.55 8.46 7.79 3f3uA1 SER 490 HA 0.10 0.09 0.30 -0.75 4.49 4.23 3f3uA1 SER 490 HB2 0.18 0.07 -0.03 -0.04 3.95 4.12 3f3uA1 SER 490 HB3 0.07 0.05 0.04 -0.04 3.93 4.04 3f3uA1 LEU 491 H 0.18 0.20 -0.20 -0.55 8.37 8.00 3f3uA1 LEU 491 HA 0.06 0.12 0.82 -0.75 4.35 4.60 3f3uA1 LEU 491 HB2 -0.08 -0.04 0.04 -0.04 1.64 1.53 3f3uA1 LEU 491 HB3 -0.01 0.12 -0.01 -0.04 1.64 1.70 3f3uA1 LEU 491 HG -0.12 0.03 -0.18 -0.04 1.64 1.33 3f3uA1 LEU 491 HD13 -0.17 -0.01 0.02 -0.04 0.93 0.73 3f3uA1 LEU 491 HD23 -0.19 0.01 -0.06 -0.04 0.89 0.61 3f3uA1 HIS 492 H 0.09 0.43 -0.09 -0.55 8.41 8.30 3f3uA1 HIS 492 HA -0.16 0.09 0.48 -0.75 4.63 4.29 3f3uA1 HIS 492 HB2 -0.04 0.07 0.09 -0.04 3.26 3.34 3f3uA1 HIS 492 HB3 -0.04 0.08 0.16 -0.04 3.20 3.35 3f3uA1 HIS 492 HD2 -0.02 0.13 -0.26 -0.04 6.97 6.77 3f3uA1 HIS 492 HE1 -0.02 0.00 -0.07 -0.04 7.75 7.62 3f3uA1 ASP 493 H -0.00 0.42 -0.30 -0.55 8.40 7.97 3f3uA1 ASP 493 HA -0.15 0.04 0.39 -0.75 4.63 4.16 3f3uA1 ASP 493 HB2 0.03 0.10 0.05 -0.04 2.71 2.85 3f3uA1 ASP 493 HB3 -0.02 0.13 0.06 -0.04 2.70 2.84 3f3uA1 LEU 494 H -0.18 0.19 -0.38 -0.55 8.37 7.45 3f3uA1 LEU 494 HA -0.35 0.01 0.45 -0.75 4.35 3.70 3f3uA1 LEU 494 HB2 -0.39 0.08 0.18 -0.04 1.64 1.47 3f3uA1 LEU 494 HB3 -0.25 0.15 0.13 -0.04 1.64 1.63 3f3uA1 LEU 494 HG -0.31 -0.03 0.02 -0.04 1.64 1.28 3f3uA1 LEU 494 HD13 -1.12 -0.01 -0.00 -0.04 0.93 -0.24 3f3uA1 LEU 494 HD23 -0.09 -0.01 -0.04 -0.04 0.89 0.71 3f3uA1 MET 495 H -0.47 0.34 -0.49 -0.55 8.47 7.30 3f3uA1 MET 495 HA -0.95 -0.03 0.41 -0.75 4.52 3.19 3f3uA1 MET 495 HB2 -0.99 0.26 0.22 -0.04 2.15 1.61 3f3uA1 MET 495 HB3 -2.06 -0.00 0.00 -0.04 2.03 -0.07 3f3uA1 MET 495 HG2 -0.51 0.01 0.00 -0.04 2.63 2.09 3f3uA1 MET 495 HG3 -0.40 0.15 0.04 -0.04 2.56 2.31 3f3uA1 MET 495 HE3 -0.08 -0.02 -0.29 -0.04 2.10 1.67 3f3uA1 CYS 496 H -0.79 0.62 0.03 -0.55 8.50 7.82 3f3uA1 CYS 496 HA -0.32 0.02 0.29 -0.75 4.58 3.82 3f3uA1 CYS 496 HB2 -0.26 0.04 0.10 -0.04 2.97 2.81 3f3uA1 CYS 496 HB3 -0.13 -0.04 -0.06 -0.04 2.97 2.69 3f3uA1 GLN 497 H -0.35 0.51 -0.37 -0.55 8.47 7.71 3f3uA1 GLN 497 HA -0.17 -0.01 0.48 -0.75 4.36 3.91 3f3uA1 GLN 497 HB2 -0.28 0.10 0.14 -0.04 2.15 2.07 3f3uA1 GLN 497 HB3 -0.23 -0.05 0.07 -0.04 2.02 1.77 3f3uA1 GLN 497 HG2 -0.16 -0.08 0.01 -0.04 2.40 2.13 3f3uA1 GLN 497 HG3 -0.22 0.40 0.05 -0.04 2.39 2.58 3f3uA1 GLN 497 HE21 -0.23 -0.06 -0.07 -0.04 6.97 6.57 3f3uA1 GLN 497 HE22 -0.20 0.02 -0.37 -0.04 7.69 7.09 3f3uA1 CYS 498 H -0.44 0.53 0.01 -0.55 8.50 8.05 3f3uA1 CYS 498 HA -0.16 -0.04 0.49 -0.75 4.58 4.11 3f3uA1 CYS 498 HB2 -0.78 0.17 0.20 -0.04 2.97 2.52 3f3uA1 CYS 498 HB3 -0.17 -0.04 0.07 -0.04 2.97 2.79 3f3uA1 TRP 499 H -0.36 0.30 -0.63 -0.55 7.97 6.73 3f3uA1 TRP 499 HA -0.61 0.15 0.82 -0.75 4.62 4.23 3f3uA1 TRP 499 HB2 -0.50 0.03 -0.00 -0.04 3.23 2.71 3f3uA1 TRP 499 HB3 -1.21 -0.04 0.10 -0.04 3.23 2.04 3f3uA1 TRP 499 HD1 -1.62 0.03 -0.22 -0.04 7.22 5.37 3f3uA1 TRP 499 HE1 -0.52 -0.04 -0.25 -0.04 10.20 9.34 3f3uA1 TRP 499 HE3 -0.37 0.03 -0.12 -0.04 7.59 7.09 3f3uA1 TRP 499 HZ2 -0.33 0.14 -0.33 -0.04 7.44 6.87 3f3uA1 TRP 499 HZ3 -0.33 0.19 -0.07 -0.04 7.13 6.88 3f3uA1 TRP 499 HH2 -0.29 0.02 -0.06 -0.04 7.19 6.82 3f3uA1 ARG 500 H 0.05 0.33 -0.38 -0.55 8.46 7.91 3f3uA1 ARG 500 HA 0.11 0.01 0.54 -0.75 4.34 4.24 3f3uA1 ARG 500 HB2 0.05 0.08 -0.05 -0.04 1.90 1.94 3f3uA1 ARG 500 HB3 0.06 -0.20 -0.02 -0.04 1.80 1.60 3f3uA1 ARG 500 HG2 0.00 -0.11 0.04 -0.04 1.67 1.56 3f3uA1 ARG 500 HG3 -0.03 0.19 0.11 -0.04 1.67 1.90 3f3uA1 ARG 500 HD2 -0.06 0.26 -0.10 -0.04 3.22 3.28 3f3uA1 ARG 500 HD3 -0.03 -0.15 -0.03 -0.04 3.22 2.97 3f3uA1 LYS 501 H 0.15 0.13 0.17 -0.55 8.42 8.31 3f3uA1 LYS 501 HA 0.22 0.09 0.36 -0.75 4.32 4.23 3f3uA1 LYS 501 HB2 0.12 0.11 0.16 -0.04 1.87 2.21 3f3uA1 LYS 501 HB3 0.09 -0.09 0.15 -0.04 1.79 1.89 3f3uA1 LYS 501 HG2 0.06 -0.05 -0.04 -0.04 1.46 1.39 3f3uA1 LYS 501 HG3 0.07 -0.04 -0.28 -0.04 1.46 1.16 3f3uA1 LYS 501 HD2 0.07 0.10 0.07 -0.04 1.69 1.89 3f3uA1 LYS 501 HD3 0.05 -0.04 0.02 -0.04 1.68 1.67 3f3uA1 LYS 501 HE2 0.03 -0.08 0.04 -0.04 2.99 2.94 3f3uA1 LYS 501 HE3 0.07 -0.02 0.12 -0.04 2.99 3.12 3f3uA1 ASP 502 H 0.08 0.06 -0.26 -0.55 8.40 7.73 3f3uA1 ASP 502 HA 0.05 0.17 0.54 -0.75 4.63 4.63 3f3uA1 ASP 502 HB2 0.03 0.04 0.02 -0.04 2.71 2.77 3f3uA1 ASP 502 HB3 0.04 -0.01 0.10 -0.04 2.70 2.78 3f3uA1 PRO 503 HA 0.09 0.20 0.15 -0.51 4.44 4.38 3f3uA1 PRO 503 HB2 0.03 -0.01 0.02 -0.04 2.28 2.28 3f3uA1 PRO 503 HB3 0.04 -0.06 0.03 -0.04 2.02 1.99 3f3uA1 PRO 503 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 3f3uA1 PRO 503 HG3 0.01 0.06 0.11 -0.04 2.03 2.17 3f3uA1 PRO 503 HD2 0.03 0.03 0.18 -0.04 3.68 3.87 3f3uA1 PRO 503 HD3 0.03 0.26 0.34 -0.04 3.65 4.24 3f3uA1 GLU 504 H 0.02 0.05 -0.33 -0.55 8.60 7.80 3f3uA1 GLU 504 HA 0.01 0.15 0.49 -0.75 4.29 4.18 3f3uA1 GLU 504 HB2 0.01 -0.03 0.02 -0.04 2.09 2.05 3f3uA1 GLU 504 HB3 -0.00 0.04 0.04 -0.04 1.99 2.03 3f3uA1 GLU 504 HG2 0.01 -0.06 -0.05 -0.04 2.34 2.20 3f3uA1 GLU 504 HG3 0.01 0.01 -0.00 -0.04 2.34 2.31 3f3uA1 GLU 505 H 0.01 0.27 -0.20 -0.55 8.60 8.14 3f3uA1 GLU 505 HA -0.03 0.03 0.61 -0.75 4.29 4.15 3f3uA1 GLU 505 HB2 0.02 0.17 0.03 -0.04 2.09 2.26 3f3uA1 GLU 505 HB3 -0.02 -0.00 0.07 -0.04 1.99 2.00 3f3uA1 GLU 505 HG2 -0.01 -0.00 0.03 -0.04 2.34 2.31 3f3uA1 GLU 505 HG3 0.01 -0.09 0.00 -0.04 2.34 2.22 3f3uA1 ARG 506 H 0.00 0.24 -0.34 -0.55 8.46 7.81 3f3uA1 ARG 506 HA -0.08 0.25 0.53 -0.75 4.34 4.28 3f3uA1 ARG 506 HB2 0.01 -0.03 0.14 -0.04 1.90 1.97 3f3uA1 ARG 506 HB3 -0.05 -0.03 0.06 -0.04 1.80 1.74 3f3uA1 ARG 506 HG2 0.06 0.11 -0.03 -0.04 1.67 1.77 3f3uA1 ARG 506 HG3 0.09 -0.08 -0.06 -0.04 1.67 1.58 3f3uA1 ARG 506 HD2 0.16 -0.09 0.11 -0.04 3.22 3.36 3f3uA1 ARG 506 HD3 0.27 0.20 0.13 -0.04 3.22 3.78 3f3uA1 PRO 507 HA -0.21 0.04 0.36 -0.51 4.44 4.11 3f3uA1 PRO 507 HB2 -0.18 -0.04 0.03 -0.04 2.28 2.05 3f3uA1 PRO 507 HB3 -0.52 0.03 0.09 -0.04 2.02 1.57 3f3uA1 PRO 507 HG2 -0.23 -0.00 -0.02 -0.04 2.03 1.74 3f3uA1 PRO 507 HG3 -0.25 0.04 0.00 -0.04 2.03 1.78 3f3uA1 PRO 507 HD2 -0.17 0.13 -0.02 -0.04 3.68 3.59 3f3uA1 PRO 507 HD3 -0.21 0.19 0.06 -0.04 3.65 3.65 3f3uA1 THR 508 H -0.09 0.05 0.16 -0.55 8.28 7.85 3f3uA1 THR 508 HA -0.14 0.24 0.68 -0.75 4.39 4.41 3f3uA1 THR 508 HB 0.02 -0.04 0.18 -0.04 4.32 4.45 3f3uA1 THR 508 HG23 -0.02 0.06 0.06 -0.04 1.22 1.28 3f3uA1 PHE 509 H 0.08 0.19 0.17 -0.55 8.34 8.23 3f3uA1 PHE 509 HA -0.15 0.15 0.55 -0.75 4.62 4.42 3f3uA1 PHE 509 HB2 -0.04 0.02 0.07 -0.04 3.15 3.16 3f3uA1 PHE 509 HB3 -0.09 0.17 -0.07 -0.04 3.06 3.03 3f3uA1 PHE 509 HD2 -0.22 -0.01 0.03 -0.04 7.28 7.04 3f3uA1 PHE 509 HE2 -0.17 0.06 0.01 -0.04 7.38 7.25 3f3uA1 PHE 509 HZ 0.10 -0.03 -0.40 -0.04 7.32 6.95 3f3uA1 GLU 510 H 0.11 0.12 0.03 -0.55 8.60 8.31 3f3uA1 GLU 510 HA 0.06 0.09 0.33 -0.75 4.29 4.02 3f3uA1 GLU 510 HB2 0.06 0.06 0.13 -0.04 2.09 2.30 3f3uA1 GLU 510 HB3 0.07 -0.05 0.07 -0.04 1.99 2.03 3f3uA1 GLU 510 HG2 0.05 0.01 -0.21 -0.04 2.34 2.15 3f3uA1 GLU 510 HG3 0.05 0.02 0.03 -0.04 2.34 2.40 3f3uA1 TYR 511 H 0.12 0.00 -0.51 -0.55 8.29 7.34 3f3uA1 TYR 511 HA 0.01 0.07 0.41 -0.75 4.56 4.31 3f3uA1 TYR 511 HB2 -0.03 -0.00 0.06 -0.04 3.06 3.05 3f3uA1 TYR 511 HB3 -0.08 -0.00 0.12 -0.04 2.98 2.97 3f3uA1 TYR 511 HD2 -0.07 0.02 -0.13 -0.04 7.15 6.93 3f3uA1 TYR 511 HE2 -0.16 0.03 -0.06 -0.04 6.85 6.62 3f3uA1 LEU 512 H 0.07 0.56 -0.00 -0.55 8.37 8.46 3f3uA1 LEU 512 HA -0.04 0.01 0.40 -0.75 4.35 3.96 3f3uA1 LEU 512 HB2 -0.23 0.04 0.20 -0.04 1.64 1.61 3f3uA1 LEU 512 HB3 -0.30 -0.04 -0.03 -0.04 1.64 1.23 3f3uA1 LEU 512 HG -0.16 0.02 -0.01 -0.04 1.64 1.45 3f3uA1 LEU 512 HD13 -0.78 -0.01 -0.13 -0.04 0.93 -0.02 3f3uA1 LEU 512 HD23 -0.10 -0.00 -0.02 -0.04 0.89 0.73 3f3uA1 GLN 513 H 0.00 1.03 -0.19 -0.55 8.47 8.77 3f3uA1 GLN 513 HA 0.03 0.03 0.39 -0.75 4.36 4.06 3f3uA1 GLN 513 HB2 0.05 0.03 -0.14 -0.04 2.15 2.05 3f3uA1 GLN 513 HB3 0.03 0.08 0.06 -0.04 2.02 2.15 3f3uA1 GLN 513 HG2 0.04 -0.06 -0.16 -0.04 2.40 2.19 3f3uA1 GLN 513 HG3 0.05 0.10 -0.05 -0.04 2.39 2.45 3f3uA1 GLN 513 HE21 0.07 -0.01 -0.03 -0.04 6.97 6.96 3f3uA1 GLN 513 HE22 0.05 -0.01 -0.06 -0.04 7.69 7.63 3f3uA1 ALA 514 H -0.04 0.51 -0.12 -0.55 8.40 8.21 3f3uA1 ALA 514 HA -0.01 -0.00 0.34 -0.75 4.34 3.91 3f3uA1 ALA 514 HB3 -0.06 0.02 0.11 -0.04 1.41 1.44 3f3uA1 PHE 515 H -0.07 0.65 -0.11 -0.55 8.34 8.26 3f3uA1 PHE 515 HA -0.16 0.03 0.53 -0.75 4.62 4.26 3f3uA1 PHE 515 HB2 -0.68 -0.01 0.03 -0.04 3.15 2.45 3f3uA1 PHE 515 HB3 -0.26 0.07 0.08 -0.04 3.06 2.90 3f3uA1 PHE 515 HD2 -0.06 0.02 -0.19 -0.04 7.28 7.01 3f3uA1 PHE 515 HE2 0.10 -0.02 -0.07 -0.04 7.38 7.35 3f3uA1 PHE 515 HZ 0.12 0.03 -0.09 -0.04 7.32 7.34 3f3uA1 LEU 516 H 0.09 0.47 -0.32 -0.55 8.37 8.07 3f3uA1 LEU 516 HA 0.09 0.07 0.42 -0.75 4.35 4.17 3f3uA1 LEU 516 HB2 0.10 0.08 0.13 -0.04 1.64 1.91 3f3uA1 LEU 516 HB3 0.07 0.03 0.02 -0.04 1.64 1.72 3f3uA1 LEU 516 HG 0.23 -0.02 -0.04 -0.04 1.64 1.77 3f3uA1 LEU 516 HD13 0.25 0.00 -0.19 -0.04 0.93 0.96 3f3uA1 LEU 516 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 3f3uA1 GLU 517 H 0.03 0.47 0.00 -0.55 8.60 8.55 3f3uA1 GLU 517 HA 0.05 0.04 0.39 -0.75 4.29 4.02 3f3uA1 GLU 517 HB2 0.01 0.03 0.12 -0.04 2.09 2.21 3f3uA1 GLU 517 HB3 0.02 -0.04 0.02 -0.04 1.99 1.95 3f3uA1 GLU 517 HG2 0.04 -0.04 0.03 -0.04 2.34 2.33 3f3uA1 GLU 517 HG3 0.04 0.24 0.13 -0.04 2.34 2.71 3f3uA1 ASP 518 H -0.05 0.33 -0.41 -0.55 8.40 7.72 3f3uA1 ASP 518 HA -0.03 0.08 0.41 -0.75 4.63 4.34 3f3uA1 ASP 518 HB2 -0.13 0.37 0.16 -0.04 2.71 3.06 3f3uA1 ASP 518 HB3 -0.13 -0.16 0.08 -0.04 2.70 2.45 3f3uA1 TYR 519 H -0.01 0.36 -0.68 -0.55 8.29 7.41 3f3uA1 TYR 519 HA -0.50 0.01 0.13 -0.75 4.56 3.44 3f3uA1 TYR 519 HB2 -0.30 0.18 0.17 -0.04 3.06 3.07 3f3uA1 TYR 519 HB3 -0.45 0.01 0.07 -0.04 2.98 2.57 3f3uA1 TYR 519 HD2 -1.27 0.07 -0.11 -0.04 7.15 5.80 3f3uA1 TYR 519 HE2 -0.20 0.01 -0.14 -0.04 6.85 6.47 3f3uA1 PHE 520 H 0.13 0.22 -0.21 -0.55 8.34 7.93 3f3uA1 PHE 520 HA -0.14 0.08 0.25 -0.75 4.62 4.06 3f3uA1 PHE 520 HB2 0.00 0.03 0.06 -0.04 3.15 3.20 3f3uA1 PHE 520 HB3 0.00 0.06 0.12 -0.04 3.06 3.20 3f3uA1 PHE 520 HD2 0.02 0.13 0.04 -0.04 7.28 7.43 3f3uA1 PHE 520 HE2 -0.45 0.00 -0.03 -0.04 7.38 6.86 3f3uA1 PHE 520 HZ -0.34 -0.11 -0.30 -0.04 7.32 6.53 3f3uA1 THR 521 H -0.05 0.41 -0.23 -0.55 8.28 7.86 3f3uA1 THR 521 HA -0.00 0.23 1.01 -0.75 4.39 4.87 3f3uA1 THR 521 HB -0.03 0.02 0.15 -0.04 4.32 4.41 3f3uA1 THR 521 HG23 -0.02 -0.00 -0.07 -0.04 1.22 1.08 3f3uA1 SER 522 H -0.15 0.36 0.08 -0.55 8.46 8.21 3f3uA1 SER 522 HA -0.10 0.09 0.37 -0.75 4.49 4.10 3f3uA1 SER 522 HB2 -0.25 0.03 -0.04 -0.04 3.95 3.64 3f3uA1 SER 522 HB3 -0.14 -0.02 0.03 -0.04 3.93 3.76 3f3uA1 THR 523 H -0.36 0.28 -0.19 -0.55 8.28 7.45 3f3uA1 THR 523 HA -0.23 0.20 0.86 -0.75 4.39 4.46 3f3uA1 THR 523 HB -1.09 0.06 0.06 -0.04 4.32 3.31 3f3uA1 THR 523 HG23 -0.13 -0.02 -0.08 -0.04 1.22 0.95 3f3uA1 GLU 524 H -0.55 0.43 0.01 -0.55 8.60 7.94 3f3uA1 GLU 524 HA -0.14 0.14 0.77 -0.75 4.29 4.31 3f3uA1 GLU 524 HB2 -0.97 -0.03 -0.14 -0.04 2.09 0.91 3f3uA1 GLU 524 HB3 -0.34 0.01 0.16 -0.04 1.99 1.77 3f3uA1 GLU 524 HG2 0.08 -0.05 0.00 -0.04 2.34 2.33 3f3uA1 GLU 524 HG3 0.13 -0.02 0.04 -0.04 2.34 2.45 3f3uA1 PRO 525 HA 0.10 0.43 0.51 -0.51 4.44 4.97 3f3uA1 PRO 525 HB2 0.01 -0.04 0.13 -0.04 2.28 2.34 3f3uA1 PRO 525 HB3 -0.02 0.19 0.08 -0.04 2.02 2.24 3f3uA1 PRO 525 HG2 -0.01 -0.03 -0.12 -0.04 2.03 1.83 3f3uA1 PRO 525 HG3 -0.04 0.12 -0.08 -0.04 2.03 1.99 3f3uA1 PRO 525 HD2 -0.04 0.03 -0.04 -0.04 3.68 3.59 3f3uA1 PRO 525 HD3 -0.11 0.12 -0.60 -0.04 3.65 3.01 3f3uA1 GLN 526 H 0.05 0.02 -0.41 -0.55 8.47 7.58 3f3uA1 GLN 526 HA 0.04 0.21 0.71 -0.75 4.36 4.57 3f3uA1 GLN 526 HB2 0.01 0.03 0.05 -0.04 2.15 2.20 3f3uA1 GLN 526 HB3 0.01 -0.03 0.01 -0.04 2.02 1.97 3f3uA1 GLN 526 HG2 0.02 -0.02 -0.12 -0.04 2.40 2.25 3f3uA1 GLN 526 HG3 0.00 0.01 0.08 -0.04 2.39 2.45 3f3uA1 GLN 526 HE21 -0.00 -0.02 0.00 -0.04 6.97 6.91 3f3uA1 GLN 526 HE22 -0.00 0.01 0.01 -0.04 7.69 7.67 3f3uA1 TYR 527 H 0.25 0.26 -0.34 -0.55 8.29 7.92 3f3uA1 TYR 527 HA 0.09 -0.04 0.41 -0.75 4.56 4.26 3f3uA1 TYR 527 HB2 0.26 -0.07 0.11 -0.04 3.06 3.31 3f3uA1 TYR 527 HB3 0.33 0.15 0.14 -0.04 2.98 3.56 3f3uA1 TYR 527 HD2 0.10 0.00 -0.07 -0.04 7.15 7.15 3f3uA1 TYR 527 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.77 3f3uA1 GLN 528 H -0.50 0.17 0.19 -0.55 8.47 7.79 3f3uA1 GLN 528 HA -0.34 0.16 0.75 -0.75 4.36 4.17 3f3uA1 GLN 528 HB2 -0.15 -0.00 0.09 -0.04 2.15 2.04 3f3uA1 GLN 528 HB3 -0.18 0.02 0.01 -0.04 2.02 1.84 3f3uA1 GLN 528 HG2 -0.08 -0.06 0.01 -0.04 2.40 2.23 3f3uA1 GLN 528 HG3 -0.11 0.03 0.05 -0.04 2.39 2.32 3f3uA1 GLN 528 HE21 -0.03 -0.02 -0.04 -0.04 6.97 6.84 3f3uA1 GLN 528 HE22 -0.04 -0.06 -0.01 -0.04 7.69 7.53 3f3uA1 PRO 529 HA -0.09 -0.03 0.60 -0.51 4.44 4.41 3f3uA1 PRO 529 HB2 0.01 0.14 0.02 -0.04 2.28 2.41 3f3uA1 PRO 529 HB3 0.08 -0.04 0.12 -0.04 2.02 2.14 3f3uA1 PRO 529 HG2 -0.06 0.02 0.12 -0.04 2.03 2.07 3f3uA1 PRO 529 HG3 -0.01 0.02 0.09 -0.04 2.03 2.08 3f3uA1 PRO 529 HD2 -0.17 0.09 0.25 -0.04 3.68 3.81 3f3uA1 PRO 529 HD3 -0.16 0.12 0.11 -0.04 3.65 3.68 3f3uA1 GLY 530 H 0.05 0.46 0.16 -0.55 8.43 8.56 3f3uA1 GLY 530 HA2 -0.01 0.14 0.77 -0.51 4.01 4.40 3f3uA1 GLY 530 HA3 0.02 -0.07 0.43 -0.51 4.01 3.88 3f3uA1 GLU 531 H 0.02 0.05 0.17 -0.55 8.60 8.29 3f3uA1 GLU 531 HA 0.01 0.20 0.61 -0.75 4.29 4.37 3f3uA1 GLU 531 HB2 0.01 -0.07 0.15 -0.04 2.09 2.14 3f3uA1 GLU 531 HB3 0.00 0.06 0.04 -0.04 1.99 2.04 3f3uA1 GLU 531 HG2 0.00 -0.02 -0.05 -0.04 2.34 2.24 3f3uA1 GLU 531 HG3 0.00 -0.03 0.03 -0.04 2.34 2.31 3f3uA1 ASN 532 H 0.03 -0.15 0.04 -0.55 8.53 7.91 3f3uA1 ASN 532 HA 0.01 0.36 0.96 -0.75 4.76 5.34 3f3uA1 ASN 532 HB2 0.02 -0.12 0.02 -0.04 2.88 2.75 3f3uA1 ASN 532 HB3 0.02 0.10 -0.15 -0.04 2.79 2.71 3f3uA1 ASN 532 HD21 -0.00 0.01 -0.10 -0.04 7.03 6.90 3f3uA1 ASN 532 HD22 0.01 -0.11 -0.07 -0.04 7.74 7.52 3f3uA1 LEU 533 H 0.06 -0.05 0.03 -0.55 8.37 7.86 3f3uA1 LEU 533 HA 0.09 0.28 0.69 -0.75 4.35 4.66 3f3uA1 LEU 533 HB2 0.10 0.08 0.11 -0.04 1.64 1.89 3f3uA1 LEU 533 HB3 0.13 -0.06 0.13 -0.04 1.64 1.80 3f3uA1 LEU 533 HG 0.05 -0.06 -0.35 -0.04 1.64 1.23 3f3uA1 LEU 533 HD13 0.04 0.08 -0.11 -0.04 0.93 0.90 3f3uA1 LEU 533 HD23 0.04 0.03 -0.02 -0.04 0.89 0.90