============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 3 1.000 -15.379 -9.469 -4.202 -99.200 -91.000 PHE 4 1.000 -16.156 -19.536 -8.971 -99.200 -91.000 PHE 5 1.000 -13.581 -19.348 -1.223 -99.200 -91.000 PHE 17 1.000 -13.589 -12.544 0.709 -99.200 -91.000 PHE 21 1.000 -14.137 -6.637 2.444 -99.200 -91.000 TRP 25 1.040 -12.457 -1.433 4.222 -99.200 -91.000 TRP6 25 1.020 -14.580 -1.586 5.261 -99.200 -91.000 TYR 36 0.840 -21.128 -6.939 3.278 -99.200 -91.000 PHE 42 1.000 -18.519 -4.076 9.424 -99.200 -91.000 PHE 60 1.000 -19.243 -2.058 5.000 -99.200 -91.000 HIS 68 0.900 -6.886 -2.486 4.594 -99.200 -91.000 HIS 69 0.900 0.015 0.012 1.938 -99.200 -91.000 TYR 77 0.840 -1.562 -6.942 5.125 -99.200 -91.000 TYR 84 0.840 -19.932 -21.253 10.142 -99.200 -91.000 PHE 90 1.000 -15.511 -23.125 1.951 -99.200 -91.000 HIS 95 0.900 -5.392 -13.022 12.323 -99.200 -91.000 PHE 97 1.000 0.668 -2.416 7.269 -99.200 -91.000 PHE 98 1.000 -6.787 -0.299 9.233 -99.200 -91.000 PHE 111 1.000 -6.781 -5.899 9.069 -99.200 -91.000 TRP 115 1.040 -14.405 -10.088 5.271 -99.200 -91.000 TRP6 115 1.020 -12.046 -9.975 5.319 -99.200 -91.000 TYR 136 0.840 2.044 -1.291 12.693 -99.200 -91.000 TRP 141 1.040 1.799 -12.386 10.403 -99.200 -91.000 TRP6 141 1.020 0.165 -11.072 11.502 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1of5A1 GLN 268 HA 0.19 0.18 0.24 -0.75 4.36 4.22 1of5A1 GLN 268 HB2 0.10 0.00 0.15 -0.04 2.15 2.37 1of5A1 GLN 268 HB3 0.10 0.05 0.08 -0.04 2.02 2.21 1of5A1 GLN 268 HG2 0.04 -0.03 -0.19 -0.04 2.40 2.17 1of5A1 GLN 268 HG3 0.02 -0.02 -0.02 -0.04 2.39 2.33 1of5A1 GLN 268 HE21 0.03 0.01 0.01 -0.04 6.97 6.98 1of5A1 GLN 268 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 1of5A1 GLN 269 H 0.09 0.31 0.11 -0.55 8.47 8.44 1of5A1 GLN 269 HA -0.05 0.06 0.51 -0.75 4.36 4.13 1of5A1 GLN 269 HB2 -0.20 -0.03 0.13 -0.04 2.15 2.02 1of5A1 GLN 269 HB3 -0.06 0.00 0.12 -0.04 2.02 2.04 1of5A1 GLN 269 HG2 0.08 0.04 0.01 -0.04 2.40 2.50 1of5A1 GLN 269 HG3 -0.84 0.02 -0.38 -0.04 2.39 1.15 1of5A1 GLN 269 HE21 0.07 -0.01 -0.02 -0.04 6.97 6.97 1of5A1 GLN 269 HE22 0.17 0.04 -0.01 -0.04 7.69 7.85 1of5A1 PHE 270 H 0.22 0.10 -0.61 -0.55 8.34 7.50 1of5A1 PHE 270 HA 0.12 0.17 0.66 -0.75 4.62 4.83 1of5A1 PHE 270 HB2 0.07 0.04 0.01 -0.04 3.15 3.23 1of5A1 PHE 270 HB3 0.14 -0.04 0.07 -0.04 3.06 3.19 1of5A1 PHE 270 HD2 0.06 -0.02 -0.07 -0.04 7.28 7.21 1of5A1 PHE 270 HE2 -0.23 0.02 -0.10 -0.04 7.38 7.03 1of5A1 PHE 270 HZ -0.15 0.09 -0.44 -0.04 7.32 6.78 1of5A1 PHE 271 H 0.24 0.40 -0.49 -0.55 8.34 7.93 1of5A1 PHE 271 HA 0.12 0.03 0.13 -0.75 4.62 4.14 1of5A1 PHE 271 HB2 0.04 0.27 0.15 -0.04 3.15 3.57 1of5A1 PHE 271 HB3 0.01 -0.08 0.04 -0.04 3.06 3.00 1of5A1 PHE 271 HD2 0.00 0.02 -0.18 -0.04 7.28 7.07 1of5A1 PHE 271 HE2 -0.02 -0.08 -0.11 -0.04 7.38 7.13 1of5A1 PHE 271 HZ -0.00 -0.03 -0.10 -0.04 7.32 7.15 1of5A1 PHE 272 H -0.58 0.20 0.02 -0.55 8.34 7.42 1of5A1 PHE 272 HA -0.20 0.17 1.12 -0.75 4.62 4.95 1of5A1 PHE 272 HB2 -0.10 0.12 -0.29 -0.04 3.15 2.84 1of5A1 PHE 272 HB3 -0.19 0.00 0.03 -0.04 3.06 2.86 1of5A1 PHE 272 HD2 -0.15 0.03 -0.29 -0.04 7.28 6.83 1of5A1 PHE 272 HE2 -0.72 -0.08 -0.33 -0.04 7.38 6.21 1of5A1 PHE 272 HZ -0.47 -0.06 -0.14 -0.04 7.32 6.61 1of5A1 GLU 273 H -0.63 0.15 0.10 -0.55 8.60 7.67 1of5A1 GLU 273 HA -0.28 0.20 0.69 -0.75 4.29 4.14 1of5A1 GLU 273 HB2 0.13 0.10 -0.03 -0.04 2.09 2.24 1of5A1 GLU 273 HB3 -0.17 -0.05 0.06 -0.04 1.99 1.80 1of5A1 GLU 273 HG2 -0.14 -0.21 -0.08 -0.04 2.34 1.87 1of5A1 GLU 273 HG3 -0.08 0.00 0.06 -0.04 2.34 2.29 1of5A1 ASN 274 H -0.21 0.20 0.04 -0.55 8.53 8.01 1of5A1 ASN 274 HA -0.57 0.21 0.78 -0.75 4.76 4.42 1of5A1 ASN 274 HB2 -0.34 0.07 -0.06 -0.04 2.88 2.51 1of5A1 ASN 274 HB3 -0.08 -0.00 0.09 -0.04 2.79 2.75 1of5A1 ASN 274 HD21 0.12 0.01 -0.04 -0.04 7.03 7.09 1of5A1 ASN 274 HD22 0.12 -0.00 -0.00 -0.04 7.74 7.81 1of5A1 ASP 275 H -0.28 0.09 -0.48 -0.55 8.40 7.18 1of5A1 ASP 275 HA -0.09 0.09 0.32 -0.75 4.63 4.20 1of5A1 ASP 275 HB2 -0.07 0.04 0.08 -0.04 2.71 2.71 1of5A1 ASP 275 HB3 -0.12 0.11 0.07 -0.04 2.70 2.72 1of5A1 ALA 276 H -0.04 0.17 0.18 -0.55 8.40 8.16 1of5A1 ALA 276 HA -0.03 0.17 0.42 -0.75 4.34 4.15 1of5A1 ALA 276 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 1of5A1 LEU 277 H -0.05 -0.10 -0.52 -0.55 8.37 7.15 1of5A1 LEU 277 HA -0.02 0.24 0.53 -0.75 4.35 4.35 1of5A1 LEU 277 HB2 -0.04 -0.15 -0.02 -0.04 1.64 1.39 1of5A1 LEU 277 HB3 -0.02 0.09 0.06 -0.04 1.64 1.73 1of5A1 LEU 277 HG -0.02 0.08 -0.07 -0.04 1.64 1.59 1of5A1 LEU 277 HD13 -0.03 -0.05 0.00 -0.04 0.93 0.82 1of5A1 LEU 277 HD23 -0.02 0.02 -0.01 -0.04 0.89 0.84 1of5A1 GLY 278 H -0.06 0.48 -0.35 -0.55 8.43 7.95 1of5A1 GLY 278 HA2 -0.04 0.04 0.21 -0.51 4.01 3.71 1of5A1 GLY 278 HA3 -0.01 0.18 0.31 -0.51 4.01 3.98 1of5A1 GLN 279 H -0.06 -0.01 -0.33 -0.55 8.47 7.52 1of5A1 GLN 279 HA -0.02 0.21 0.46 -0.75 4.36 4.26 1of5A1 GLN 279 HB2 -0.06 -0.07 0.00 -0.04 2.15 1.98 1of5A1 GLN 279 HB3 -0.03 0.07 -0.00 -0.04 2.02 2.02 1of5A1 GLN 279 HG2 -0.02 0.13 -0.09 -0.04 2.40 2.38 1of5A1 GLN 279 HG3 -0.03 -0.13 -0.24 -0.04 2.39 1.94 1of5A1 GLN 279 HE21 -0.02 0.02 -0.02 -0.04 6.97 6.90 1of5A1 GLN 279 HE22 -0.02 0.05 -0.03 -0.04 7.69 7.65 1of5A1 SER 280 H -0.16 0.03 -0.07 -0.55 8.46 7.72 1of5A1 SER 280 HA -0.10 0.13 0.43 -0.75 4.49 4.20 1of5A1 SER 280 HB2 -0.45 -0.17 0.14 -0.04 3.95 3.42 1of5A1 SER 280 HB3 -0.83 0.09 0.09 -0.04 3.93 3.23 1of5A1 SER 281 H -0.01 0.04 -0.34 -0.55 8.46 7.61 1of5A1 SER 281 HA 0.27 0.08 0.31 -0.75 4.49 4.39 1of5A1 SER 281 HB2 0.05 0.12 -0.04 -0.04 3.95 4.05 1of5A1 SER 281 HB3 0.09 0.06 -0.10 -0.04 3.93 3.93 1of5A1 THR 282 H 0.04 0.22 -0.48 -0.55 8.28 7.51 1of5A1 THR 282 HA 0.04 0.05 0.40 -0.75 4.39 4.13 1of5A1 THR 282 HB 0.01 0.08 0.12 -0.04 4.32 4.49 1of5A1 THR 282 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.08 1of5A1 ASP 283 H 0.02 0.63 0.01 -0.55 8.40 8.51 1of5A1 ASP 283 HA -0.04 -0.01 0.38 -0.75 4.63 4.21 1of5A1 ASP 283 HB2 0.02 0.07 0.20 -0.04 2.71 2.95 1of5A1 ASP 283 HB3 -0.05 0.05 0.03 -0.04 2.70 2.69 1of5A1 PHE 284 H 0.20 0.64 -0.15 -0.55 8.34 8.47 1of5A1 PHE 284 HA -0.01 0.03 0.26 -0.75 4.62 4.15 1of5A1 PHE 284 HB2 0.14 0.04 0.01 -0.04 3.15 3.30 1of5A1 PHE 284 HB3 0.00 0.10 0.09 -0.04 3.06 3.22 1of5A1 PHE 284 HD2 -0.08 0.04 -0.12 -0.04 7.28 7.08 1of5A1 PHE 284 HE2 -0.96 0.01 -0.13 -0.04 7.38 6.25 1of5A1 PHE 284 HZ -0.97 0.00 -0.13 -0.04 7.32 6.18 1of5A1 ALA 285 H 0.13 0.55 -0.15 -0.55 8.40 8.38 1of5A1 ALA 285 HA -0.61 -0.03 0.33 -0.75 4.34 3.29 1of5A1 ALA 285 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 1of5A1 THR 286 H -0.08 0.65 -0.33 -0.55 8.28 7.97 1of5A1 THR 286 HA -0.08 -0.09 0.38 -0.75 4.39 3.85 1of5A1 THR 286 HB -0.08 0.11 0.23 -0.04 4.32 4.54 1of5A1 THR 286 HG23 -0.05 -0.05 -0.08 -0.04 1.22 1.00 1of5A1 ASN 287 H -0.17 0.80 0.11 -0.55 8.53 8.73 1of5A1 ASN 287 HA -0.13 -0.07 0.32 -0.75 4.76 4.13 1of5A1 ASN 287 HB2 -0.70 0.08 0.01 -0.04 2.88 2.23 1of5A1 ASN 287 HB3 -0.55 -0.07 -0.01 -0.04 2.79 2.11 1of5A1 ASN 287 HD21 -0.22 -0.12 -0.02 -0.04 7.03 6.63 1of5A1 ASN 287 HD22 -0.51 0.03 -0.13 -0.04 7.74 7.09 1of5A1 PHE 288 H -0.13 0.77 -0.24 -0.55 8.34 8.19 1of5A1 PHE 288 HA -0.02 0.00 0.34 -0.75 4.62 4.19 1of5A1 PHE 288 HB2 -1.01 0.02 0.01 -0.04 3.15 2.13 1of5A1 PHE 288 HB3 -0.75 0.02 0.10 -0.04 3.06 2.40 1of5A1 PHE 288 HD2 -0.36 0.01 -0.18 -0.04 7.28 6.71 1of5A1 PHE 288 HE2 -0.10 0.01 -0.13 -0.04 7.38 7.12 1of5A1 PHE 288 HZ 0.03 0.02 -0.12 -0.04 7.32 7.21 1of5A1 LEU 289 H 0.03 0.58 -0.01 -0.55 8.37 8.42 1of5A1 LEU 289 HA -0.00 0.00 0.31 -0.75 4.35 3.91 1of5A1 LEU 289 HB2 -0.08 0.17 0.18 -0.04 1.64 1.87 1of5A1 LEU 289 HB3 -0.21 -0.13 -0.05 -0.04 1.64 1.21 1of5A1 LEU 289 HG 0.03 0.09 0.08 -0.04 1.64 1.79 1of5A1 LEU 289 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.81 1of5A1 LEU 289 HD23 -0.69 -0.02 -0.07 -0.04 0.89 0.07 1of5A1 ASN 290 H -0.06 0.68 -0.16 -0.55 8.53 8.44 1of5A1 ASN 290 HA -0.03 -0.03 0.36 -0.75 4.76 4.30 1of5A1 ASN 290 HB2 -0.05 -0.01 0.05 -0.04 2.88 2.83 1of5A1 ASN 290 HB3 -0.05 0.16 0.13 -0.04 2.79 2.99 1of5A1 ASN 290 HD21 -0.03 -0.01 -0.03 -0.04 7.03 6.91 1of5A1 ASN 290 HD22 -0.03 -0.03 -0.02 -0.04 7.74 7.62 1of5A1 LEU 291 H -0.06 0.56 -0.10 -0.55 8.37 8.23 1of5A1 LEU 291 HA -0.08 -0.09 0.39 -0.75 4.35 3.82 1of5A1 LEU 291 HB2 -0.12 0.19 0.08 -0.04 1.64 1.76 1of5A1 LEU 291 HB3 -0.09 0.04 -0.14 -0.04 1.64 1.41 1of5A1 LEU 291 HG 0.02 0.10 0.07 -0.04 1.64 1.79 1of5A1 LEU 291 HD13 0.12 -0.02 -0.10 -0.04 0.93 0.89 1of5A1 LEU 291 HD23 -0.02 -0.03 -0.00 -0.04 0.89 0.80 1of5A1 TRP 292 H -0.15 0.74 -0.16 -0.55 7.97 7.85 1of5A1 TRP 292 HA -0.43 -0.06 0.30 -0.75 4.62 3.68 1of5A1 TRP 292 HB2 -0.86 -0.04 -0.05 -0.04 3.23 2.24 1of5A1 TRP 292 HB3 -0.37 0.03 0.10 -0.04 3.23 2.95 1of5A1 TRP 292 HD1 -0.26 -0.04 -0.28 -0.04 7.22 6.61 1of5A1 TRP 292 HE1 -0.27 -0.00 -0.13 -0.04 10.20 9.75 1of5A1 TRP 292 HE3 -0.75 -0.02 -0.05 -0.04 7.59 6.72 1of5A1 TRP 292 HZ2 -0.17 0.00 -0.08 -0.04 7.44 7.15 1of5A1 TRP 292 HZ3 -2.92 -0.02 -0.08 -0.04 7.13 4.07 1of5A1 TRP 292 HH2 -0.54 -0.01 -0.07 -0.04 7.19 6.52 1of5A1 ASP 293 H -0.05 0.54 -0.39 -0.55 8.40 7.96 1of5A1 ASP 293 HA -0.15 0.08 0.71 -0.75 4.63 4.51 1of5A1 ASP 293 HB2 -0.02 0.10 0.20 -0.04 2.71 2.95 1of5A1 ASP 293 HB3 -0.01 0.00 0.13 -0.04 2.70 2.78 1of5A1 ASN 294 H -0.11 0.29 0.08 -0.55 8.53 8.25 1of5A1 ASN 294 HA -0.09 0.22 1.06 -0.75 4.76 5.19 1of5A1 ASN 294 HB2 -0.06 -0.04 0.03 -0.04 2.88 2.76 1of5A1 ASN 294 HB3 -0.05 -0.06 0.07 -0.04 2.79 2.71 1of5A1 ASN 294 HD21 -0.03 -0.09 -0.00 -0.04 7.03 6.87 1of5A1 ASN 294 HD22 -0.04 -0.07 -0.09 -0.04 7.74 7.51 1of5A1 ASN 295 H -0.13 0.64 0.18 -0.55 8.53 8.67 1of5A1 ASN 295 HA -0.11 0.11 0.70 -0.75 4.76 4.71 1of5A1 ASN 295 HB2 -0.06 0.07 -0.25 -0.04 2.88 2.59 1of5A1 ASN 295 HB3 -0.06 -0.04 0.17 -0.04 2.79 2.82 1of5A1 ASN 295 HD21 -0.03 -0.01 0.02 -0.04 7.03 6.97 1of5A1 ASN 295 HD22 -0.03 0.03 0.01 -0.04 7.74 7.70 1of5A1 ARG 296 H -0.26 0.29 -0.04 -0.55 8.46 7.89 1of5A1 ARG 296 HA -0.23 0.05 0.18 -0.75 4.34 3.59 1of5A1 ARG 296 HB2 -0.34 -0.00 -0.00 -0.04 1.90 1.51 1of5A1 ARG 296 HB3 -0.40 -0.03 -0.07 -0.04 1.80 1.26 1of5A1 ARG 296 HG2 -1.07 -0.14 0.09 -0.04 1.67 0.52 1of5A1 ARG 296 HG3 -0.70 0.11 0.03 -0.04 1.67 1.07 1of5A1 ARG 296 HD2 -0.79 0.07 -0.05 -0.04 3.22 2.40 1of5A1 ARG 296 HD3 -1.93 -0.11 -0.00 -0.04 3.22 1.14 1of5A1 GLU 297 H -0.09 0.12 -0.28 -0.55 8.60 7.80 1of5A1 GLU 297 HA 0.00 0.08 0.34 -0.75 4.29 3.96 1of5A1 GLU 297 HB2 -0.04 -0.03 0.03 -0.04 2.09 2.02 1of5A1 GLU 297 HB3 -0.02 0.00 -0.01 -0.04 1.99 1.92 1of5A1 GLU 297 HG2 -0.07 0.00 0.03 -0.04 2.34 2.26 1of5A1 GLU 297 HG3 -0.04 0.02 0.01 -0.04 2.34 2.29 1of5A1 GLN 298 H -0.03 0.27 -0.24 -0.55 8.47 7.92 1of5A1 GLN 298 HA 0.01 -0.01 0.31 -0.75 4.36 3.92 1of5A1 GLN 298 HB2 -0.02 0.19 0.05 -0.04 2.15 2.33 1of5A1 GLN 298 HB3 0.02 -0.04 0.10 -0.04 2.02 2.06 1of5A1 GLN 298 HG2 -0.00 -0.04 0.04 -0.04 2.40 2.36 1of5A1 GLN 298 HG3 -0.02 -0.02 0.07 -0.04 2.39 2.38 1of5A1 GLN 298 HE21 0.01 -0.03 0.00 -0.04 6.97 6.91 1of5A1 GLN 298 HE22 0.02 0.03 0.01 -0.04 7.69 7.70 1of5A1 LEU 299 H 0.03 0.67 -0.74 -0.55 8.37 7.78 1of5A1 LEU 299 HA -0.04 0.06 0.59 -0.75 4.35 4.21 1of5A1 LEU 299 HB2 0.21 0.34 0.09 -0.04 1.64 2.24 1of5A1 LEU 299 HB3 0.38 -0.09 -0.02 -0.04 1.64 1.87 1of5A1 LEU 299 HG -0.14 0.00 -0.16 -0.04 1.64 1.30 1of5A1 LEU 299 HD13 -0.40 0.00 -0.09 -0.04 0.93 0.40 1of5A1 LEU 299 HD23 -0.33 0.00 -0.03 -0.04 0.89 0.49 1of5A1 LEU 300 H 0.10 0.65 -0.00 -0.55 8.37 8.58 1of5A1 LEU 300 HA 0.33 0.01 0.33 -0.75 4.35 4.26 1of5A1 LEU 300 HB2 0.03 0.12 0.12 -0.04 1.64 1.87 1of5A1 LEU 300 HB3 0.03 -0.08 0.04 -0.04 1.64 1.59 1of5A1 LEU 300 HG -0.05 -0.03 0.06 -0.04 1.64 1.58 1of5A1 LEU 300 HD13 -0.28 -0.03 -0.05 -0.04 0.93 0.53 1of5A1 LEU 300 HD23 0.09 0.03 0.08 -0.04 0.89 1.05 1of5A1 ASN 301 H 0.05 0.23 -0.46 -0.55 8.53 7.80 1of5A1 ASN 301 HA 0.03 0.03 0.40 -0.75 4.76 4.46 1of5A1 ASN 301 HB2 -0.01 0.07 0.03 -0.04 2.88 2.93 1of5A1 ASN 301 HB3 0.01 -0.02 0.04 -0.04 2.79 2.78 1of5A1 ASN 301 HD21 0.02 -0.04 0.01 -0.04 7.03 6.98 1of5A1 ASN 301 HD22 0.02 -0.00 0.03 -0.04 7.74 7.75 1of5A1 LEU 302 H -0.04 0.44 -0.25 -0.55 8.37 7.97 1of5A1 LEU 302 HA -0.14 0.15 0.56 -0.75 4.35 4.16 1of5A1 LEU 302 HB2 -0.50 0.10 0.04 -0.04 1.64 1.24 1of5A1 LEU 302 HB3 -0.34 -0.12 0.11 -0.04 1.64 1.25 1of5A1 LEU 302 HG -0.34 0.09 0.11 -0.04 1.64 1.46 1of5A1 LEU 302 HD13 -0.89 -0.03 -0.03 -0.04 0.93 -0.06 1of5A1 LEU 302 HD23 -0.36 -0.01 -0.03 -0.04 0.89 0.44 1of5A1 TYR 303 H 0.12 0.48 -0.47 -0.55 8.29 7.87 1of5A1 TYR 303 HA 0.02 0.15 0.94 -0.75 4.56 4.92 1of5A1 TYR 303 HB2 -0.04 0.06 0.07 -0.04 3.06 3.11 1of5A1 TYR 303 HB3 -0.02 -0.09 -0.03 -0.04 2.98 2.81 1of5A1 TYR 303 HD2 0.05 0.02 -0.13 -0.04 7.15 7.05 1of5A1 TYR 303 HE2 0.31 -0.01 -0.21 -0.04 6.85 6.91 1of5A1 SER 304 H 0.11 0.17 0.23 -0.55 8.46 8.42 1of5A1 SER 304 HA 0.04 0.32 0.98 -0.75 4.49 5.07 1of5A1 SER 304 HB2 0.01 0.03 0.14 -0.04 3.95 4.09 1of5A1 SER 304 HB3 0.01 0.12 -0.05 -0.04 3.93 3.96 1of5A1 PRO 305 HA 0.01 -0.04 0.46 -0.51 4.44 4.36 1of5A1 PRO 305 HB2 0.01 0.05 0.07 -0.04 2.28 2.37 1of5A1 PRO 305 HB3 0.01 0.04 0.13 -0.04 2.02 2.16 1of5A1 PRO 305 HG2 0.01 0.07 0.12 -0.04 2.03 2.18 1of5A1 PRO 305 HG3 0.01 0.03 0.14 -0.04 2.03 2.17 1of5A1 PRO 305 HD2 0.01 0.12 0.22 -0.04 3.68 3.99 1of5A1 PRO 305 HD3 0.02 0.22 0.28 -0.04 3.65 4.13 1of5A1 GLN 306 H 0.02 0.02 -0.43 -0.55 8.47 7.54 1of5A1 GLN 306 HA 0.02 0.23 0.92 -0.75 4.36 4.77 1of5A1 GLN 306 HB2 0.01 -0.00 0.01 -0.04 2.15 2.12 1of5A1 GLN 306 HB3 0.01 0.03 0.14 -0.04 2.02 2.16 1of5A1 GLN 306 HG2 0.00 0.03 -0.03 -0.04 2.40 2.36 1of5A1 GLN 306 HG3 0.01 -0.12 -0.26 -0.04 2.39 1.98 1of5A1 GLN 306 HE21 -0.00 0.02 0.00 -0.04 6.97 6.95 1of5A1 GLN 306 HE22 0.00 -0.05 -0.01 -0.04 7.69 7.59 1of5A1 SER 307 H 0.06 0.53 -0.03 -0.55 8.46 8.47 1of5A1 SER 307 HA 0.09 0.21 0.62 -0.75 4.49 4.66 1of5A1 SER 307 HB2 0.18 -0.05 0.17 -0.04 3.95 4.21 1of5A1 SER 307 HB3 0.33 0.09 0.09 -0.04 3.93 4.40 1of5A1 GLN 308 H 0.16 0.38 0.24 -0.55 8.47 8.71 1of5A1 GLN 308 HA 0.08 0.24 1.01 -0.75 4.36 4.93 1of5A1 GLN 308 HB2 0.07 -0.11 0.15 -0.04 2.15 2.22 1of5A1 GLN 308 HB3 0.05 0.05 0.07 -0.04 2.02 2.15 1of5A1 GLN 308 HG2 0.04 0.06 -0.12 -0.04 2.40 2.34 1of5A1 GLN 308 HG3 0.05 0.12 -0.20 -0.04 2.39 2.31 1of5A1 GLN 308 HE21 0.02 -0.08 -0.02 -0.04 6.97 6.85 1of5A1 GLN 308 HE22 0.02 0.07 0.01 -0.04 7.69 7.75 1of5A1 PHE 309 H 0.14 0.78 0.30 -0.55 8.34 9.01 1of5A1 PHE 309 HA 0.07 0.20 1.07 -0.75 4.62 5.21 1of5A1 PHE 309 HB2 -0.05 -0.06 -0.16 -0.04 3.15 2.84 1of5A1 PHE 309 HB3 -0.04 -0.02 -0.02 -0.04 3.06 2.94 1of5A1 PHE 309 HD2 0.17 -0.03 -0.04 -0.04 7.28 7.34 1of5A1 PHE 309 HE2 0.16 -0.05 -0.15 -0.04 7.38 7.29 1of5A1 PHE 309 HZ 0.14 -0.03 -0.11 -0.04 7.32 7.27 1of5A1 SER 310 H -0.81 0.60 0.42 -0.55 8.46 8.12 1of5A1 SER 310 HA -0.28 0.14 0.78 -0.75 4.49 4.37 1of5A1 SER 310 HB2 -0.18 -0.08 0.01 -0.04 3.95 3.66 1of5A1 SER 310 HB3 -0.14 0.02 0.04 -0.04 3.93 3.80 1of5A1 VAL 311 H -0.17 0.24 0.28 -0.55 8.24 8.04 1of5A1 VAL 311 HA -0.18 0.43 1.06 -0.75 4.13 4.69 1of5A1 VAL 311 HB 0.03 -0.02 0.03 -0.04 2.12 2.12 1of5A1 VAL 311 HG13 0.07 -0.02 -0.03 -0.04 0.97 0.96 1of5A1 VAL 311 HG23 -0.05 0.01 -0.18 -0.04 0.95 0.68 1of5A1 SER 312 H -0.00 0.35 0.03 -0.55 8.46 8.29 1of5A1 SER 312 HA 0.01 0.09 12.49 -0.75 4.49 16.32 1of5A1 SER 312 HB2 0.00 -0.02 0.20 -0.04 3.95 4.09 1of5A1 SER 312 HB3 -0.02 0.13 0.13 -0.04 3.93 4.13 1of5A1 VAL 313 H 0.03 0.22 0.43 -0.55 8.24 8.38 1of5A1 VAL 313 HA 0.07 0.48 1.12 -0.75 4.13 5.04 1of5A1 VAL 313 HB 0.05 -0.03 0.11 -0.04 2.12 2.20 1of5A1 VAL 313 HG13 0.06 -0.00 -0.11 -0.04 0.97 0.87 1of5A1 VAL 313 HG23 0.08 0.00 -0.14 -0.04 0.95 0.86 1of5A1 ASP 314 H 0.05 0.37 0.27 -0.55 8.40 8.54 1of5A1 ASP 314 HA 0.02 0.08 0.51 -0.75 4.63 4.48 1of5A1 ASP 314 HB2 0.04 0.05 -0.08 -0.04 2.71 2.67 1of5A1 ASP 314 HB3 0.03 -0.09 0.03 -0.04 2.70 2.64 1of5A1 SER 315 H 0.02 0.19 0.18 -0.55 8.46 8.30 1of5A1 SER 315 HA 0.02 -0.04 0.34 -0.75 4.49 4.05 1of5A1 SER 315 HB2 0.01 0.01 0.23 -0.04 3.95 4.15 1of5A1 SER 315 HB3 0.01 0.02 0.09 -0.04 3.93 4.01 1of5A1 THR 316 H 0.02 0.11 0.35 -0.55 8.28 8.21 1of5A1 THR 316 HA 0.00 0.07 0.28 -0.75 4.39 3.99 1of5A1 THR 316 HB 0.02 -0.06 0.14 -0.04 4.32 4.38 1of5A1 THR 316 HG23 -0.01 0.01 0.07 -0.04 1.22 1.25 1of5A1 SER 355 HA 0.03 -0.13 0.24 -0.75 4.49 3.87 1of5A1 SER 355 HB2 0.09 -0.04 0.02 -0.04 3.95 3.98 1of5A1 SER 355 HB3 0.14 0.18 0.09 -0.04 3.93 4.30 1of5A1 ILE 356 H 0.01 0.10 0.16 -0.55 8.25 7.97 1of5A1 ILE 356 HA 0.02 0.28 1.06 -0.75 4.18 4.79 1of5A1 ILE 356 HB 0.01 -0.11 0.07 -0.04 1.89 1.82 1of5A1 ILE 356 HG12 0.03 0.14 -0.08 -0.04 1.49 1.54 1of5A1 ILE 356 HG13 0.02 -0.07 -0.30 -0.04 1.21 0.81 1of5A1 ILE 356 HG23 0.02 0.12 0.04 -0.04 0.93 1.06 1of5A1 ILE 356 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.82 1of5A1 GLY 357 H 0.02 0.51 0.05 -0.55 8.43 8.46 1of5A1 GLY 357 HA2 0.01 0.10 0.36 -0.51 4.01 3.97 1of5A1 GLY 357 HA3 -0.01 0.05 0.47 -0.51 4.01 4.01 1of5A1 GLN 358 H 0.00 0.20 -0.14 -0.55 8.47 7.98 1of5A1 GLN 358 HA -0.10 0.08 0.19 -0.75 4.36 3.78 1of5A1 GLN 358 HB2 -0.02 -0.06 -0.03 -0.04 2.15 2.00 1of5A1 GLN 358 HB3 -0.01 0.05 -0.00 -0.04 2.02 2.01 1of5A1 GLN 358 HG2 0.03 0.12 -0.01 -0.04 2.40 2.50 1of5A1 GLN 358 HG3 0.06 0.08 -0.24 -0.04 2.39 2.25 1of5A1 GLN 358 HE21 0.01 -0.05 0.06 -0.04 6.97 6.95 1of5A1 GLN 358 HE22 0.02 0.11 0.04 -0.04 7.69 7.81 1of5A1 GLU 359 H -0.04 0.02 -0.49 -0.55 8.60 7.54 1of5A1 GLU 359 HA -0.06 0.09 0.51 -0.75 4.29 4.07 1of5A1 GLU 359 HB2 -0.03 -0.00 0.14 -0.04 2.09 2.15 1of5A1 GLU 359 HB3 -0.03 0.04 0.03 -0.04 1.99 1.98 1of5A1 GLU 359 HG2 -0.02 -0.04 -0.02 -0.04 2.34 2.22 1of5A1 GLU 359 HG3 -0.02 0.02 0.02 -0.04 2.34 2.32 1of5A1 SER 360 H -0.04 0.22 0.13 -0.55 8.46 8.23 1of5A1 SER 360 HA -0.03 -0.02 0.38 -0.75 4.49 4.06 1of5A1 SER 360 HB2 -0.03 0.34 0.18 -0.04 3.95 4.40 1of5A1 SER 360 HB3 -0.01 -0.05 0.07 -0.04 3.93 3.90 1of5A1 ILE 361 H -0.14 0.63 -0.53 -0.55 8.25 7.65 1of5A1 ILE 361 HA -0.25 0.02 0.16 -0.75 4.18 3.36 1of5A1 ILE 361 HB -0.40 -0.00 -0.41 -0.04 1.89 1.04 1of5A1 ILE 361 HG12 -0.10 0.03 -0.31 -0.04 1.49 1.07 1of5A1 ILE 361 HG13 -0.10 -0.03 -0.57 -0.04 1.21 0.47 1of5A1 ILE 361 HG23 -1.45 -0.00 -0.33 -0.04 0.93 -0.89 1of5A1 ILE 361 HD13 -0.10 -0.01 -0.47 -0.04 0.88 0.26 1of5A1 ASN 362 H -0.24 0.46 -0.37 -0.55 8.53 7.83 1of5A1 ASN 362 HA -0.26 -0.04 0.35 -0.75 4.76 4.06 1of5A1 ASN 362 HB2 -0.13 0.09 0.20 -0.04 2.88 3.00 1of5A1 ASN 362 HB3 -0.09 0.09 0.28 -0.04 2.79 3.02 1of5A1 ASN 362 HD21 -0.03 -0.05 -0.04 -0.04 7.03 6.87 1of5A1 ASN 362 HD22 -0.04 -0.02 -0.01 -0.04 7.74 7.62 1of5A1 SER 363 H -0.09 0.73 -0.05 -0.55 8.46 8.50 1of5A1 SER 363 HA -0.02 -0.04 0.34 -0.75 4.49 4.02 1of5A1 SER 363 HB2 -0.02 -0.07 0.09 -0.04 3.95 3.90 1of5A1 SER 363 HB3 -0.02 0.39 0.29 -0.04 3.93 4.55 1of5A1 ILE 364 H 0.02 0.42 -0.02 -0.55 8.25 8.12 1of5A1 ILE 364 HA 0.08 -0.02 0.37 -0.75 4.18 3.86 1of5A1 ILE 364 HB 0.12 -0.02 0.09 -0.04 1.89 2.04 1of5A1 ILE 364 HG12 0.28 0.01 -0.08 -0.04 1.49 1.66 1of5A1 ILE 364 HG13 0.15 -0.05 0.09 -0.04 1.21 1.37 1of5A1 ILE 364 HG23 0.25 0.07 -0.08 -0.04 0.93 1.12 1of5A1 ILE 364 HD13 0.28 -0.00 -0.03 -0.04 0.88 1.08 1of5A1 PHE 365 H 0.10 0.43 -0.51 -0.55 8.34 7.81 1of5A1 PHE 365 HA -0.15 -0.03 0.40 -0.75 4.62 4.08 1of5A1 PHE 365 HB2 -0.17 0.18 0.21 -0.04 3.15 3.33 1of5A1 PHE 365 HB3 -0.28 -0.10 -0.08 -0.04 3.06 2.56 1of5A1 PHE 365 HD2 -0.20 -0.05 -0.14 -0.04 7.28 6.85 1of5A1 PHE 365 HE2 -1.15 -0.05 -0.14 -0.04 7.38 6.00 1of5A1 PHE 365 HZ -0.27 -0.05 -0.14 -0.04 7.32 6.83 1of5A1 LYS 366 H 0.03 0.60 -0.09 -0.55 8.42 8.41 1of5A1 LYS 366 HA -0.10 -0.01 0.36 -0.75 4.32 3.81 1of5A1 LYS 366 HB2 -0.02 0.10 0.08 -0.04 1.87 2.00 1of5A1 LYS 366 HB3 -0.04 -0.10 0.06 -0.04 1.79 1.66 1of5A1 LYS 366 HG2 -0.04 -0.12 -0.01 -0.04 1.46 1.24 1of5A1 LYS 366 HG3 -0.01 0.42 0.07 -0.04 1.46 1.89 1of5A1 LYS 366 HD2 -0.03 -0.09 -0.09 -0.04 1.69 1.45 1of5A1 LYS 366 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 1of5A1 LYS 366 HE2 -0.03 0.04 -0.01 -0.04 2.99 2.95 1of5A1 LYS 366 HE3 -0.04 -0.05 -0.01 -0.04 2.99 2.85 1of5A1 THR 367 H 0.02 0.11 -0.36 -0.55 8.28 7.50 1of5A1 THR 367 HA 0.00 -0.05 0.41 -0.75 4.39 4.00 1of5A1 THR 367 HB 0.08 0.15 0.30 -0.04 4.32 4.81 1of5A1 THR 367 HG23 0.05 -0.03 -0.13 -0.04 1.22 1.08 1of5A1 LEU 368 H 0.07 0.46 0.07 -0.55 8.37 8.42 1of5A1 LEU 368 HA 0.07 -0.10 0.33 -0.75 4.35 3.89 1of5A1 LEU 368 HB2 -0.08 0.15 0.08 -0.04 1.64 1.74 1of5A1 LEU 368 HB3 0.12 -0.02 -0.02 -0.04 1.64 1.68 1of5A1 LEU 368 HG 0.24 0.25 0.05 -0.04 1.64 2.14 1of5A1 LEU 368 HD13 0.59 -0.04 -0.07 -0.04 0.93 1.37 1of5A1 LEU 368 HD23 0.21 -0.05 0.01 -0.04 0.89 1.01 1of5A1 PRO 369 HA -0.01 0.02 0.48 -0.51 4.44 4.41 1of5A1 PRO 369 HB2 0.09 -0.05 0.02 -0.04 2.28 2.30 1of5A1 PRO 369 HB3 0.06 0.11 0.16 -0.04 2.02 2.31 1of5A1 PRO 369 HG2 0.10 -0.06 0.04 -0.04 2.03 2.07 1of5A1 PRO 369 HG3 0.05 0.06 0.11 -0.04 2.03 2.21 1of5A1 PRO 369 HD2 0.10 0.03 0.13 -0.04 3.68 3.90 1of5A1 PRO 369 HD3 0.07 0.06 0.17 -0.04 3.65 3.91 1of5A1 LYS 370 H -0.04 0.04 0.25 -0.55 8.42 8.12 1of5A1 LYS 370 HA -0.17 0.15 0.52 -0.75 4.32 4.06 1of5A1 LYS 370 HB2 -0.03 -0.09 0.14 -0.04 1.87 1.86 1of5A1 LYS 370 HB3 -0.06 0.06 0.14 -0.04 1.79 1.88 1of5A1 LYS 370 HG2 -0.06 -0.05 0.10 -0.04 1.46 1.40 1of5A1 LYS 370 HG3 -0.12 0.09 0.12 -0.04 1.46 1.51 1of5A1 LYS 370 HD2 -0.06 -0.02 0.21 -0.04 1.69 1.78 1of5A1 LYS 370 HD3 -0.03 -0.05 0.13 -0.04 1.68 1.69 1of5A1 LYS 370 HE2 -0.04 -0.01 0.07 -0.04 2.99 2.97 1of5A1 LYS 370 HE3 -0.05 -0.07 0.06 -0.04 2.99 2.89 1of5A1 THR 371 H -0.10 0.28 0.30 -0.55 8.28 8.22 1of5A1 THR 371 HA 0.08 0.30 0.94 -0.75 4.39 4.96 1of5A1 THR 371 HB -0.04 -0.20 -0.02 -0.04 4.32 4.01 1of5A1 THR 371 HG23 -0.11 0.07 -0.32 -0.04 1.22 0.82 1of5A1 LYS 372 H 0.11 0.25 0.17 -0.55 8.42 8.39 1of5A1 LYS 372 HA 0.06 0.12 0.74 -0.75 4.32 4.49 1of5A1 LYS 372 HB2 0.03 0.13 -0.07 -0.04 1.87 1.91 1of5A1 LYS 372 HB3 0.05 -0.07 0.12 -0.04 1.79 1.86 1of5A1 LYS 372 HG2 -0.51 0.03 -0.29 -0.04 1.46 0.64 1of5A1 LYS 372 HG3 -0.08 0.02 0.07 -0.04 1.46 1.42 1of5A1 LYS 372 HD2 0.19 -0.03 -0.03 -0.04 1.69 1.77 1of5A1 LYS 372 HD3 0.08 0.03 -0.02 -0.04 1.68 1.73 1of5A1 LYS 372 HE2 0.16 0.02 -0.04 -0.04 2.99 3.09 1of5A1 LYS 372 HE3 0.49 -0.06 -0.07 -0.04 2.99 3.32 1of5A1 HIS 373 H 0.18 0.18 0.11 -0.55 8.41 8.34 1of5A1 HIS 373 HA -0.06 0.20 0.85 -0.75 4.63 4.85 1of5A1 HIS 373 HB2 -0.03 -0.00 0.04 -0.04 3.26 3.23 1of5A1 HIS 373 HB3 0.03 -0.06 0.12 -0.04 3.20 3.25 1of5A1 HIS 373 HD2 0.28 0.02 -0.13 -0.04 6.97 7.09 1of5A1 HIS 373 HE1 -0.23 0.10 -0.19 -0.04 7.75 7.38 1of5A1 HIS 374 H 0.23 0.28 0.08 -0.55 8.41 8.45 1of5A1 HIS 374 HA 0.11 0.15 0.72 -0.75 4.63 4.86 1of5A1 HIS 374 HB2 0.31 0.08 0.07 -0.04 3.26 3.68 1of5A1 HIS 374 HB3 0.23 -0.10 0.15 -0.04 3.20 3.43 1of5A1 HIS 374 HD2 -0.00 0.00 -0.15 -0.04 6.97 6.78 1of5A1 HIS 374 HE1 0.09 0.00 -0.08 -0.04 7.75 7.72 1of5A1 LEU 375 H -0.07 0.16 -0.09 -0.55 8.37 7.83 1of5A1 LEU 375 HA -0.54 0.17 0.26 -0.75 4.35 3.49 1of5A1 LEU 375 HB2 -0.36 0.00 0.04 -0.04 1.64 1.28 1of5A1 LEU 375 HB3 -0.13 -0.03 0.02 -0.04 1.64 1.46 1of5A1 LEU 375 HG -0.13 0.03 -0.14 -0.04 1.64 1.36 1of5A1 LEU 375 HD13 -0.05 -0.00 -0.24 -0.04 0.93 0.59 1of5A1 LEU 375 HD23 -0.38 0.02 -0.04 -0.04 0.89 0.45 1of5A1 GLN 376 H 0.01 0.05 -0.14 -0.55 8.47 7.86 1of5A1 GLN 376 HA 0.03 0.15 0.47 -0.75 4.36 4.25 1of5A1 GLN 376 HB2 0.03 0.05 -0.01 -0.04 2.15 2.18 1of5A1 GLN 376 HB3 0.01 0.00 0.02 -0.04 2.02 2.01 1of5A1 GLN 376 HG2 0.02 0.05 -0.03 -0.04 2.40 2.40 1of5A1 GLN 376 HG3 0.04 -0.13 0.01 -0.04 2.39 2.27 1of5A1 GLN 376 HE21 0.08 0.03 -0.05 -0.04 6.97 6.99 1of5A1 GLN 376 HE22 0.08 0.02 -0.03 -0.04 7.69 7.72 1of5A1 GLU 377 H 0.13 -0.05 -0.28 -0.55 8.60 7.86 1of5A1 GLU 377 HA 0.10 0.12 0.53 -0.75 4.29 4.29 1of5A1 GLU 377 HB2 0.14 -0.03 0.04 -0.04 2.09 2.20 1of5A1 GLU 377 HB3 0.21 -0.02 0.07 -0.04 1.99 2.20 1of5A1 GLU 377 HG2 0.10 0.03 -0.17 -0.04 2.34 2.25 1of5A1 GLU 377 HG3 0.08 0.00 0.02 -0.04 2.34 2.41 1of5A1 GLN 378 H 0.27 0.46 -0.12 -0.55 8.47 8.54 1of5A1 GLN 378 HA 0.19 0.17 0.82 -0.75 4.36 4.79 1of5A1 GLN 378 HB2 0.51 0.01 0.20 -0.04 2.15 2.83 1of5A1 GLN 378 HB3 0.26 -0.03 0.10 -0.04 2.02 2.30 1of5A1 GLN 378 HG2 0.15 0.04 -0.22 -0.04 2.40 2.33 1of5A1 GLN 378 HG3 0.29 -0.04 0.01 -0.04 2.39 2.61 1of5A1 GLN 378 HE21 -0.04 0.00 -0.04 -0.04 6.97 6.85 1of5A1 GLN 378 HE22 -0.19 -0.01 -0.04 -0.04 7.69 7.41 1of5A1 PRO 379 HA 0.22 0.16 0.40 -0.51 4.44 4.70 1of5A1 PRO 379 HB2 0.14 -0.10 -0.12 -0.04 2.28 2.17 1of5A1 PRO 379 HB3 0.11 -0.10 0.06 -0.04 2.02 2.05 1of5A1 PRO 379 HG2 0.09 0.04 -0.04 -0.04 2.03 2.09 1of5A1 PRO 379 HG3 0.09 0.16 0.04 -0.04 2.03 2.28 1of5A1 PRO 379 HD2 0.14 0.05 -0.10 -0.04 3.68 3.74 1of5A1 PRO 379 HD3 0.14 0.08 -1.48 -0.04 3.65 2.35 1of5A1 ASN 380 H 0.21 0.12 -0.24 -0.55 8.53 8.07 1of5A1 ASN 380 HA 0.25 0.28 0.34 -0.75 4.76 4.88 1of5A1 ASN 380 HB2 0.15 0.02 0.09 -0.04 2.88 3.09 1of5A1 ASN 380 HB3 0.14 0.04 0.28 -0.04 2.79 3.21 1of5A1 ASN 380 HD21 0.14 -0.01 -0.07 -0.04 7.03 7.05 1of5A1 ASN 380 HD22 0.15 0.04 -0.23 -0.04 7.74 7.65 1of5A1 GLU 381 H 0.43 0.53 -0.54 -0.55 8.60 8.47 1of5A1 GLU 381 HA 0.23 0.03 0.63 -0.75 4.29 4.43 1of5A1 GLU 381 HB2 0.38 0.12 0.13 -0.04 2.09 2.68 1of5A1 GLU 381 HB3 0.24 -0.04 0.12 -0.04 1.99 2.27 1of5A1 GLU 381 HG2 -0.11 -0.03 0.06 -0.04 2.34 2.22 1of5A1 GLU 381 HG3 -0.00 -0.07 0.16 -0.04 2.34 2.39 1of5A1 TYR 382 H 0.58 0.43 -0.32 -0.55 8.29 8.43 1of5A1 TYR 382 HA 0.39 0.22 1.05 -0.75 4.56 5.47 1of5A1 TYR 382 HB2 0.17 0.00 0.08 -0.04 3.06 3.27 1of5A1 TYR 382 HB3 0.11 0.05 0.13 -0.04 2.98 3.23 1of5A1 TYR 382 HD2 0.30 0.11 -0.13 -0.04 7.15 7.39 1of5A1 TYR 382 HE2 0.41 0.11 -0.16 -0.04 6.85 7.18 1of5A1 SER 383 H -0.66 0.45 0.41 -0.55 8.46 8.11 1of5A1 SER 383 HA -0.35 0.11 1.08 -0.75 4.49 4.58 1of5A1 SER 383 HB2 -0.55 0.08 0.13 -0.04 3.95 3.56 1of5A1 SER 383 HB3 -2.12 -0.02 -0.03 -0.04 3.93 1.72 1of5A1 MET 384 H -0.11 0.95 0.42 -0.55 8.47 9.18 1of5A1 MET 384 HA -0.04 0.25 1.11 -0.75 4.52 5.09 1of5A1 MET 384 HB2 0.02 -0.02 -0.31 -0.04 2.15 1.80 1of5A1 MET 384 HB3 0.01 -0.07 -0.01 -0.04 2.03 1.92 1of5A1 MET 384 HG2 0.04 0.01 -0.20 -0.04 2.63 2.44 1of5A1 MET 384 HG3 0.08 0.10 0.02 -0.04 2.56 2.72 1of5A1 MET 384 HE3 0.08 -0.01 -0.14 -0.04 2.10 1.98 1of5A1 GLU 385 H 0.00 0.48 0.39 -0.55 8.60 8.92 1of5A1 GLU 385 HA 0.01 0.37 1.12 -0.75 4.29 5.04 1of5A1 GLU 385 HB2 0.03 -0.04 0.03 -0.04 2.09 2.06 1of5A1 GLU 385 HB3 0.02 -0.02 -0.02 -0.04 1.99 1.92 1of5A1 GLU 385 HG2 0.03 -0.01 -0.11 -0.04 2.34 2.21 1of5A1 GLU 385 HG3 0.01 0.08 -0.25 -0.04 2.34 2.14 1of5A1 THR 386 H 0.02 0.47 0.40 -0.55 8.28 8.63 1of5A1 THR 386 HA 0.04 0.42 1.18 -0.75 4.39 5.28 1of5A1 THR 386 HB 0.03 -0.07 0.19 -0.04 4.32 4.43 1of5A1 THR 386 HG23 0.04 -0.01 -0.08 -0.04 1.22 1.13 1of5A1 ILE 387 H 0.07 0.56 0.41 -0.55 8.25 8.74 1of5A1 ILE 387 HA 0.08 0.32 1.08 -0.75 4.18 4.90 1of5A1 ILE 387 HB 0.00 0.04 0.11 -0.04 1.89 2.00 1of5A1 ILE 387 HG12 -0.00 0.03 0.06 -0.04 1.49 1.53 1of5A1 ILE 387 HG13 -0.04 0.03 -0.12 -0.04 1.21 1.03 1of5A1 ILE 387 HG23 0.01 -0.04 -0.17 -0.04 0.93 0.69 1of5A1 ILE 387 HD13 -0.08 -0.00 -0.07 -0.04 0.88 0.69 1of5A1 SER 388 H 0.11 0.25 0.30 -0.55 8.46 8.57 1of5A1 SER 388 HA 0.19 0.15 0.70 -0.75 4.49 4.78 1of5A1 SER 388 HB2 -0.03 0.04 0.12 -0.04 3.95 4.04 1of5A1 SER 388 HB3 0.19 0.02 0.20 -0.04 3.93 4.31 1of5A1 TYR 389 H -0.23 0.92 0.17 -0.55 8.29 8.60 1of5A1 TYR 389 HA -0.08 0.16 0.71 -0.75 4.56 4.59 1of5A1 TYR 389 HB2 -0.11 0.01 -0.34 -0.04 3.06 2.58 1of5A1 TYR 389 HB3 -0.18 -0.09 -0.11 -0.04 2.98 2.55 1of5A1 TYR 389 HD2 -0.06 -0.05 -0.16 -0.04 7.15 6.83 1of5A1 TYR 389 HE2 -0.04 0.01 -0.08 -0.04 6.85 6.70 1of5A1 PRO 390 HA -0.06 0.08 0.44 -0.51 4.44 4.39 1of5A1 PRO 390 HB2 0.02 0.01 0.07 -0.04 2.28 2.34 1of5A1 PRO 390 HB3 -0.00 0.06 0.07 -0.04 2.02 2.11 1of5A1 PRO 390 HG2 0.01 0.07 0.03 -0.04 2.03 2.09 1of5A1 PRO 390 HG3 -0.01 0.04 0.03 -0.04 2.03 2.05 1of5A1 PRO 390 HD2 0.06 0.11 0.06 -0.04 3.68 3.86 1of5A1 PRO 390 HD3 0.00 0.29 -0.70 -0.04 3.65 3.20 1of5A1 GLN 391 H 0.12 0.12 -0.20 -0.55 8.47 7.97 1of5A1 GLN 391 HA -0.02 0.08 0.32 -0.75 4.36 3.98 1of5A1 GLN 391 HB2 0.10 0.01 -0.05 -0.04 2.15 2.17 1of5A1 GLN 391 HB3 -0.01 0.05 0.04 -0.04 2.02 2.07 1of5A1 GLN 391 HG2 0.06 0.04 0.01 -0.04 2.40 2.47 1of5A1 GLN 391 HG3 0.04 -0.01 0.02 -0.04 2.39 2.40 1of5A1 GLN 391 HE21 0.03 0.02 -0.01 -0.04 6.97 6.97 1of5A1 GLN 391 HE22 0.06 0.02 -0.01 -0.04 7.69 7.73 1of5A1 ILE 392 H -0.18 0.37 -0.44 -0.55 8.25 7.45 1of5A1 ILE 392 HA -0.16 0.22 0.89 -0.75 4.18 4.38 1of5A1 ILE 392 HB -0.24 0.02 0.11 -0.04 1.89 1.74 1of5A1 ILE 392 HG12 -0.60 0.01 -0.08 -0.04 1.49 0.78 1of5A1 ILE 392 HG13 -0.32 0.03 -0.26 -0.04 1.21 0.62 1of5A1 ILE 392 HG23 -0.36 -0.02 -0.20 -0.04 0.93 0.32 1of5A1 ILE 392 HD13 -0.66 -0.01 -0.13 -0.04 0.88 0.04 1of5A1 ASN 393 H -0.13 0.53 -0.01 -0.55 8.53 8.39 1of5A1 ASN 393 HA -0.16 -0.04 0.39 -0.75 4.76 4.19 1of5A1 ASN 393 HB2 -0.08 -0.01 -0.00 -0.04 2.88 2.75 1of5A1 ASN 393 HB3 -0.09 0.12 -0.01 -0.04 2.79 2.76 1of5A1 ASN 393 HD21 -0.01 -0.07 0.07 -0.04 7.03 6.98 1of5A1 ASN 393 HD22 -0.08 0.08 0.29 -0.04 7.74 7.99 1of5A1 GLY 394 H -0.29 0.36 -0.14 -0.55 8.43 7.81 1of5A1 GLY 394 HA2 -0.37 0.14 0.92 -0.51 4.01 4.18 1of5A1 GLY 394 HA3 -0.25 0.15 0.46 -0.51 4.01 3.86 1of5A1 PHE 395 H -0.09 0.87 0.46 -0.55 8.34 9.02 1of5A1 PHE 395 HA 0.02 0.08 0.95 -0.75 4.62 4.91 1of5A1 PHE 395 HB2 -0.37 -0.03 -0.05 -0.04 3.15 2.66 1of5A1 PHE 395 HB3 -0.10 0.04 0.03 -0.04 3.06 3.00 1of5A1 PHE 395 HD2 -0.12 0.02 -0.17 -0.04 7.28 6.96 1of5A1 PHE 395 HE2 0.09 0.01 -0.08 -0.04 7.38 7.35 1of5A1 PHE 395 HZ 0.08 -0.03 -0.08 -0.04 7.32 7.24 1of5A1 VAL 396 H 0.13 0.75 0.36 -0.55 8.24 8.93 1of5A1 VAL 396 HA 0.06 0.25 1.15 -0.75 4.13 4.84 1of5A1 VAL 396 HB -0.01 -0.07 0.13 -0.04 2.12 2.12 1of5A1 VAL 396 HG13 -0.01 0.00 -0.25 -0.04 0.97 0.67 1of5A1 VAL 396 HG23 -0.02 -0.01 -0.16 -0.04 0.95 0.71 1of5A1 ILE 397 H 0.05 0.85 0.37 -0.55 8.25 8.98 1of5A1 ILE 397 HA 0.04 0.28 1.26 -0.75 4.18 5.01 1of5A1 ILE 397 HB 0.08 -0.02 0.16 -0.04 1.89 2.07 1of5A1 ILE 397 HG12 -0.08 0.01 -0.06 -0.04 1.49 1.32 1of5A1 ILE 397 HG13 -0.27 -0.03 -0.22 -0.04 1.21 0.65 1of5A1 ILE 397 HG23 0.18 0.01 -0.11 -0.04 0.93 0.96 1of5A1 ILE 397 HD13 -0.50 -0.00 -0.06 -0.04 0.88 0.28 1of5A1 THR 398 H 0.04 0.71 0.41 -0.55 8.28 8.89 1of5A1 THR 398 HA -0.08 0.29 1.21 -0.75 4.39 5.06 1of5A1 THR 398 HB -0.06 -0.06 0.13 -0.04 4.32 4.30 1of5A1 THR 398 HG23 -0.45 -0.00 -0.25 -0.04 1.22 0.48 1of5A1 LEU 399 H -0.16 0.74 0.37 -0.55 8.37 8.77 1of5A1 LEU 399 HA -0.08 0.30 1.17 -0.75 4.35 4.99 1of5A1 LEU 399 HB2 0.39 -0.02 -0.05 -0.04 1.64 1.92 1of5A1 LEU 399 HB3 0.45 -0.03 0.14 -0.04 1.64 2.16 1of5A1 LEU 399 HG 0.38 -0.01 -0.37 -0.04 1.64 1.60 1of5A1 LEU 399 HD13 0.18 0.05 0.02 -0.04 0.93 1.13 1of5A1 LEU 399 HD23 0.47 -0.03 -0.09 -0.04 0.89 1.21 1of5A1 HIS 400 H -0.24 0.71 0.43 -0.55 8.41 8.76 1of5A1 HIS 400 HA -0.37 0.28 1.13 -0.75 4.63 4.92 1of5A1 HIS 400 HB2 -1.08 -0.12 0.20 -0.04 3.26 2.22 1of5A1 HIS 400 HB3 -0.23 0.03 0.15 -0.04 3.20 3.10 1of5A1 HIS 400 HD2 -0.32 0.02 -0.22 -0.04 6.97 6.40 1of5A1 HIS 400 HE1 -0.06 0.00 -0.11 -0.04 7.75 7.54 1of5A1 GLY 401 H -0.41 0.59 0.45 -0.55 8.43 8.51 1of5A1 GLY 401 HA2 0.35 0.14 0.54 -0.51 4.01 4.53 1of5A1 GLY 401 HA3 -0.04 0.06 0.69 -0.51 4.01 4.22 1of5A1 PHE 402 H -0.18 0.27 0.29 -0.55 8.34 8.16 1of5A1 PHE 402 HA 0.25 0.31 1.11 -0.75 4.62 5.53 1of5A1 PHE 402 HB2 0.27 -0.02 0.03 -0.04 3.15 3.38 1of5A1 PHE 402 HB3 0.21 -0.02 -0.08 -0.04 3.06 3.13 1of5A1 PHE 402 HD2 -0.13 0.06 -0.00 -0.04 7.28 7.17 1of5A1 PHE 402 HE2 0.12 0.03 -0.07 -0.04 7.38 7.42 1of5A1 PHE 402 HZ 0.17 -0.01 -0.06 -0.04 7.32 7.38 1of5A1 PHE 403 H -0.26 0.62 0.41 -0.55 8.34 8.55 1of5A1 PHE 403 HA -0.50 0.10 0.74 -0.75 4.62 4.21 1of5A1 PHE 403 HB2 -0.78 -0.05 -0.18 -0.04 3.15 2.09 1of5A1 PHE 403 HB3 -1.33 -0.02 -0.23 -0.04 3.06 1.43 1of5A1 PHE 403 HD2 -0.09 -0.01 -0.51 -0.04 7.28 6.63 1of5A1 PHE 403 HE2 0.11 -0.01 -0.19 -0.04 7.38 7.25 1of5A1 PHE 403 HZ 0.13 -0.02 -0.11 -0.04 7.32 7.28 1of5A1 GLU 404 H 0.10 0.77 0.32 -0.55 8.60 9.24 1of5A1 GLU 404 HA 0.13 0.14 0.94 -0.75 4.29 4.74 1of5A1 GLU 404 HB2 0.20 0.04 0.19 -0.04 2.09 2.48 1of5A1 GLU 404 HB3 0.15 0.03 -0.07 -0.04 1.99 2.05 1of5A1 GLU 404 HG2 0.14 -0.00 -0.14 -0.04 2.34 2.30 1of5A1 GLU 404 HG3 0.34 -0.06 -0.14 -0.04 2.34 2.44 1of5A1 GLU 405 H 0.11 0.84 0.40 -0.55 8.60 9.40 1of5A1 GLU 405 HA 0.28 0.19 0.73 -0.75 4.29 4.74 1of5A1 GLU 405 HB2 0.34 -0.03 -0.01 -0.04 2.09 2.34 1of5A1 GLU 405 HB3 0.11 0.08 0.12 -0.04 1.99 2.25 1of5A1 GLU 405 HG2 0.15 -0.05 -0.09 -0.04 2.34 2.31 1of5A1 GLU 405 HG3 0.13 -0.04 -0.29 -0.04 2.34 2.09 1of5A1 THR 406 H 0.11 0.43 0.15 -0.55 8.28 8.42 1of5A1 THR 406 HA 0.06 0.32 0.73 -0.75 4.39 4.74 1of5A1 THR 406 HB 0.03 -0.01 0.16 -0.04 4.32 4.47 1of5A1 THR 406 HG23 0.03 -0.02 -0.12 -0.04 1.22 1.07 1of5A1 SER 436 HA 0.02 0.05 0.32 -0.75 4.49 4.13 1of5A1 SER 436 HB2 0.02 -0.01 0.09 -0.04 3.95 4.02 1of5A1 SER 436 HB3 0.03 0.05 0.15 -0.04 3.93 4.12 1of5A1 ASN 437 H 0.03 0.25 0.19 -0.55 8.53 8.46 1of5A1 ASN 437 HA 0.02 0.13 0.61 -0.75 4.76 4.77 1of5A1 ASN 437 HB2 0.02 0.00 0.19 -0.04 2.88 3.05 1of5A1 ASN 437 HB3 0.02 0.02 0.12 -0.04 2.79 2.91 1of5A1 ASN 437 HD21 0.02 -0.00 -0.03 -0.04 7.03 6.97 1of5A1 ASN 437 HD22 0.02 0.01 0.04 -0.04 7.74 7.76 1of5A1 ASN 438 H 0.02 0.15 -0.99 -0.55 8.53 7.17 1of5A1 ASN 438 HA 0.02 0.06 0.15 -0.75 4.76 4.23 1of5A1 ASN 438 HB2 0.01 0.12 -0.33 -0.04 2.88 2.64 1of5A1 ASN 438 HB3 0.01 -0.04 0.11 -0.04 2.79 2.83 1of5A1 ASN 438 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.94 1of5A1 ASN 438 HD22 0.01 -0.00 -0.14 -0.04 7.74 7.56 1of5A1 LYS 439 H 0.02 -0.06 -0.78 -0.55 8.42 7.05 1of5A1 LYS 439 HA 0.02 0.17 0.79 -0.75 4.32 4.55 1of5A1 LYS 439 HB2 0.02 -0.06 -0.04 -0.04 1.87 1.75 1of5A1 LYS 439 HB3 0.02 0.01 -0.01 -0.04 1.79 1.77 1of5A1 LYS 439 HG2 0.01 -0.01 0.02 -0.04 1.46 1.43 1of5A1 LYS 439 HG3 0.01 0.16 -0.05 -0.04 1.46 1.55 1of5A1 LYS 439 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.63 1of5A1 LYS 439 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1of5A1 LYS 439 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1of5A1 LYS 439 HE3 0.01 0.05 0.02 -0.04 2.99 3.03 1of5A1 LEU 440 H 0.02 0.13 0.14 -0.55 8.37 8.11 1of5A1 LEU 440 HA 0.05 0.40 0.87 -0.75 4.35 4.92 1of5A1 LEU 440 HB2 0.04 -0.03 0.06 -0.04 1.64 1.67 1of5A1 LEU 440 HB3 0.04 -0.06 0.08 -0.04 1.64 1.66 1of5A1 LEU 440 HG 0.08 -0.02 -0.18 -0.04 1.64 1.48 1of5A1 LEU 440 HD13 0.06 0.05 -0.27 -0.04 0.93 0.73 1of5A1 LEU 440 HD23 0.07 -0.01 -0.07 -0.04 0.89 0.83 1of5A1 SER 441 H 0.05 0.90 0.37 -0.55 8.46 9.24 1of5A1 SER 441 HA -0.00 0.11 0.97 -0.75 4.49 4.82 1of5A1 SER 441 HB2 0.04 0.03 0.06 -0.04 3.95 4.04 1of5A1 SER 441 HB3 0.02 0.09 0.04 -0.04 3.93 4.03 1of5A1 LYS 442 H -0.09 0.10 0.20 -0.55 8.42 8.08 1of5A1 LYS 442 HA -0.03 0.21 0.83 -0.75 4.32 4.57 1of5A1 LYS 442 HB2 -0.85 -0.03 0.01 -0.04 1.87 0.97 1of5A1 LYS 442 HB3 -0.35 0.02 0.07 -0.04 1.79 1.49 1of5A1 LYS 442 HG2 -0.75 0.01 0.01 -0.04 1.46 0.69 1of5A1 LYS 442 HG3 -0.25 -0.00 0.13 -0.04 1.46 1.30 1of5A1 LYS 442 HD2 -0.08 -0.04 -0.04 -0.04 1.69 1.49 1of5A1 LYS 442 HD3 -0.11 0.03 0.02 -0.04 1.68 1.58 1of5A1 LYS 442 HE2 -0.05 0.04 0.15 -0.04 2.99 3.09 1of5A1 LYS 442 HE3 -0.04 -0.10 0.28 -0.04 2.99 3.09 1of5A1 LYS 443 H -0.10 0.44 0.38 -0.55 8.42 8.58 1of5A1 LYS 443 HA 0.04 -0.01 0.84 -0.75 4.32 4.44 1of5A1 LYS 443 HB2 -0.18 0.01 -0.25 -0.04 1.87 1.41 1of5A1 LYS 443 HB3 -1.08 -0.03 0.06 -0.04 1.79 0.70 1of5A1 LYS 443 HG2 0.09 -0.06 -0.03 -0.04 1.46 1.42 1of5A1 LYS 443 HG3 0.00 0.31 0.13 -0.04 1.46 1.87 1of5A1 LYS 443 HD2 0.04 0.00 -0.02 -0.04 1.69 1.68 1of5A1 LYS 443 HD3 0.08 -0.07 -0.08 -0.04 1.68 1.56 1of5A1 LYS 443 HE2 0.06 0.23 0.07 -0.04 2.99 3.32 1of5A1 LYS 443 HE3 0.06 0.11 0.44 -0.04 2.99 3.56 1of5A1 SER 444 H 0.09 0.25 0.05 -0.55 8.46 8.31 1of5A1 SER 444 HA 0.21 0.21 0.99 -0.75 4.49 5.14 1of5A1 SER 444 HB2 -0.00 0.17 -0.13 -0.04 3.95 3.95 1of5A1 SER 444 HB3 0.02 0.00 0.13 -0.04 3.93 4.04 1of5A1 PHE 445 H -0.03 0.55 0.47 -0.55 8.34 8.77 1of5A1 PHE 445 HA 0.15 0.19 0.70 -0.75 4.62 4.91 1of5A1 PHE 445 HB2 0.25 -0.00 0.01 -0.04 3.15 3.36 1of5A1 PHE 445 HB3 0.45 0.07 -0.39 -0.04 3.06 3.15 1of5A1 PHE 445 HD2 0.24 -0.01 -0.36 -0.04 7.28 7.11 1of5A1 PHE 445 HE2 0.31 0.01 -0.24 -0.04 7.38 7.42 1of5A1 PHE 445 HZ 0.45 -0.02 -0.24 -0.04 7.32 7.47 1of5A1 ASP 446 H 0.24 0.51 0.25 -0.55 8.40 8.85 1of5A1 ASP 446 HA -0.19 0.25 0.93 -0.75 4.63 4.87 1of5A1 ASP 446 HB2 0.04 -0.02 0.17 -0.04 2.71 2.86 1of5A1 ASP 446 HB3 0.02 -0.00 0.01 -0.04 2.70 2.69 1of5A1 ARG 447 H 0.00 0.60 0.30 -0.55 8.46 8.81 1of5A1 ARG 447 HA -0.29 0.32 1.16 -0.75 4.34 4.77 1of5A1 ARG 447 HB2 -0.18 -0.03 -0.02 -0.04 1.90 1.62 1of5A1 ARG 447 HB3 -0.86 -0.04 0.07 -0.04 1.80 0.94 1of5A1 ARG 447 HG2 -1.99 -0.02 -0.25 -0.04 1.67 -0.64 1of5A1 ARG 447 HG3 -0.60 0.03 -0.19 -0.04 1.67 0.86 1of5A1 ARG 447 HD2 -0.53 -0.00 -0.12 -0.04 3.22 2.53 1of5A1 ARG 447 HD3 -0.42 -0.02 -0.13 -0.04 3.22 2.61 1of5A1 THR 448 H -0.47 0.67 0.26 -0.55 8.28 8.19 1of5A1 THR 448 HA -0.28 0.27 1.26 -0.75 4.39 4.89 1of5A1 THR 448 HB -0.15 -0.06 0.16 -0.04 4.32 4.22 1of5A1 THR 448 HG23 -0.06 -0.01 -0.22 -0.04 1.22 0.89 1of5A1 TRP 449 H 0.21 0.69 0.35 -0.55 7.97 8.67 1of5A1 TRP 449 HA -0.01 0.34 1.12 -0.75 4.62 5.32 1of5A1 TRP 449 HB2 -0.11 -0.06 0.16 -0.04 3.23 3.18 1of5A1 TRP 449 HB3 -0.05 0.03 -0.04 -0.04 3.23 3.13 1of5A1 TRP 449 HD1 -0.03 0.05 -0.06 -0.04 7.22 7.13 1of5A1 TRP 449 HE1 -1.31 0.03 -0.13 -0.04 10.20 8.74 1of5A1 TRP 449 HE3 0.01 0.10 -0.05 -0.04 7.59 7.60 1of5A1 TRP 449 HZ2 -0.84 0.02 -0.12 -0.04 7.44 6.46 1of5A1 TRP 449 HZ3 0.01 -0.03 -0.10 -0.04 7.13 6.97 1of5A1 TRP 449 HH2 -0.11 -0.01 -0.06 -0.04 7.19 6.98 1of5A1 VAL 450 H 0.14 0.74 0.42 -0.55 8.24 8.98 1of5A1 VAL 450 HA 0.09 0.16 0.98 -0.75 4.13 4.60 1of5A1 VAL 450 HB 0.08 -0.12 0.31 -0.04 2.12 2.35 1of5A1 VAL 450 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.80 1of5A1 VAL 450 HG23 0.17 0.01 -0.05 -0.04 0.95 1.03 1of5A1 ILE 451 H -0.05 0.87 0.44 -0.55 8.25 8.96 1of5A1 ILE 451 HA -0.10 0.27 1.30 -0.75 4.18 4.90 1of5A1 ILE 451 HB -0.29 -0.00 -0.08 -0.04 1.89 1.48 1of5A1 ILE 451 HG12 -0.32 0.10 0.01 -0.04 1.49 1.24 1of5A1 ILE 451 HG13 -0.27 -0.10 -0.06 -0.04 1.21 0.75 1of5A1 ILE 451 HG23 -0.41 0.01 -0.31 -0.04 0.93 0.18 1of5A1 ILE 451 HD13 -1.21 -0.00 -0.15 -0.04 0.88 -0.52 1of5A1 VAL 452 H -0.10 0.56 0.29 -0.55 8.24 8.44 1of5A1 VAL 452 HA -0.11 0.20 0.98 -0.75 4.13 4.44 1of5A1 VAL 452 HB -0.07 -0.08 0.22 -0.04 2.12 2.15 1of5A1 VAL 452 HG13 -0.09 0.10 -0.01 -0.04 0.97 0.93 1of5A1 VAL 452 HG23 -0.13 -0.02 -0.12 -0.04 0.95 0.64 1of5A1 PRO 453 HA -0.01 0.13 0.70 -0.51 4.44 4.75 1of5A1 PRO 453 HB2 0.06 -0.03 0.13 -0.04 2.28 2.40 1of5A1 PRO 453 HB3 0.04 0.08 0.19 -0.04 2.02 2.29 1of5A1 PRO 453 HG2 0.39 0.00 0.06 -0.04 2.03 2.44 1of5A1 PRO 453 HG3 0.11 -0.02 0.03 -0.04 2.03 2.10 1of5A1 PRO 453 HD2 -0.01 0.36 0.36 -0.04 3.68 4.35 1of5A1 PRO 453 HD3 -0.02 0.09 0.22 -0.04 3.65 3.90 1of5A1 MET 454 H 0.01 0.50 -0.14 -0.55 8.47 8.30 1of5A1 MET 454 HA 0.03 -0.00 0.36 -0.75 4.52 4.15 1of5A1 MET 454 HB2 -0.01 0.28 -0.19 -0.04 2.15 2.19 1of5A1 MET 454 HB3 0.00 0.00 -0.17 -0.04 2.03 1.83 1of5A1 MET 454 HG2 0.02 -0.01 -0.09 -0.04 2.63 2.50 1of5A1 MET 454 HG3 0.02 -0.06 0.14 -0.04 2.56 2.62 1of5A1 MET 454 HE3 -0.01 0.02 -0.01 -0.04 2.10 2.06 1of5A1 ASN 455 H 0.05 0.16 0.11 -0.55 8.53 8.30 1of5A1 ASN 455 HA 0.06 0.02 0.32 -0.75 4.76 4.40 1of5A1 ASN 455 HB2 0.05 0.22 -0.09 -0.04 2.88 3.01 1of5A1 ASN 455 HB3 0.05 0.02 0.13 -0.04 2.79 2.95 1of5A1 ASN 455 HD21 0.02 0.01 -0.01 -0.04 7.03 7.01 1of5A1 ASN 455 HD22 0.03 -0.00 0.03 -0.04 7.74 7.76 1of5A1 ASN 456 H 0.13 0.03 -0.13 -0.55 8.53 8.02 1of5A1 ASN 456 HA 0.42 -0.03 0.24 -0.75 4.76 4.63 1of5A1 ASN 456 HB2 0.15 0.18 -0.06 -0.04 2.88 3.10 1of5A1 ASN 456 HB3 0.24 -0.01 0.18 -0.04 2.79 3.16 1of5A1 ASN 456 HD21 0.05 -0.01 -0.06 -0.04 7.03 6.97 1of5A1 ASN 456 HD22 0.07 0.08 -0.15 -0.04 7.74 7.69 1of5A1 SER 457 H 0.09 0.04 -0.71 -0.55 8.46 7.34 1of5A1 SER 457 HA 0.18 0.04 0.13 -0.75 4.49 4.09 1of5A1 SER 457 HB2 0.14 0.14 -0.25 -0.04 3.95 3.94 1of5A1 SER 457 HB3 0.09 0.17 0.02 -0.04 3.93 4.17 1of5A1 VAL 458 H 0.08 0.33 0.17 -0.55 8.24 8.27 1of5A1 VAL 458 HA -0.01 -0.01 0.70 -0.75 4.13 4.06 1of5A1 VAL 458 HB -0.10 -0.08 -0.14 -0.04 2.12 1.77 1of5A1 VAL 458 HG13 0.02 0.05 -0.28 -0.04 0.97 0.72 1of5A1 VAL 458 HG23 0.07 -0.01 -0.25 -0.04 0.95 0.72 1of5A1 ILE 459 H -0.06 0.46 0.20 -0.55 8.25 8.31 1of5A1 ILE 459 HA -0.09 0.34 0.97 -0.75 4.18 4.64 1of5A1 ILE 459 HB -0.04 0.02 0.12 -0.04 1.89 1.95 1of5A1 ILE 459 HG12 -0.03 0.12 -0.08 -0.04 1.49 1.46 1of5A1 ILE 459 HG13 -0.02 -0.02 -0.27 -0.04 1.21 0.86 1of5A1 ILE 459 HG23 -0.04 -0.03 -0.26 -0.04 0.93 0.57 1of5A1 ILE 459 HD13 -0.01 -0.03 -0.08 -0.04 0.88 0.72 1of5A1 ILE 460 H -0.23 0.95 0.29 -0.55 8.25 8.72 1of5A1 ILE 460 HA -0.04 0.13 0.83 -0.75 4.18 4.35 1of5A1 ILE 460 HB -0.63 0.02 0.05 -0.04 1.89 1.29 1of5A1 ILE 460 HG12 0.01 -0.03 -0.13 -0.04 1.49 1.30 1of5A1 ILE 460 HG13 -0.20 0.01 -0.12 -0.04 1.21 0.86 1of5A1 ILE 460 HG23 0.30 -0.02 -0.22 -0.04 0.93 0.95 1of5A1 ILE 460 HD13 -0.15 -0.00 -0.10 -0.04 0.88 0.58 1of5A1 ALA 461 H -0.01 0.46 0.35 -0.55 8.40 8.66 1of5A1 ALA 461 HA 0.03 0.02 0.56 -0.75 4.34 4.19 1of5A1 ALA 461 HB3 -0.04 -0.01 0.04 -0.04 1.41 1.37 1of5A1 SER 462 H 0.09 0.30 0.23 -0.55 8.46 8.53 1of5A1 SER 462 HA 0.14 0.30 0.93 -0.75 4.49 5.10 1of5A1 SER 462 HB2 0.06 0.08 -0.08 -0.04 3.95 3.97 1of5A1 SER 462 HB3 0.08 -0.11 0.07 -0.04 3.93 3.93 1of5A1 ASP 463 H 0.19 0.59 0.24 -0.55 8.40 8.87 1of5A1 ASP 463 HA 0.02 0.18 0.94 -0.75 4.63 5.01 1of5A1 ASP 463 HB2 0.64 -0.00 -0.12 -0.04 2.71 3.19 1of5A1 ASP 463 HB3 0.87 -0.00 0.24 -0.04 2.70 3.76 1of5A1 LEU 464 H -0.20 0.62 0.20 -0.55 8.37 8.44 1of5A1 LEU 464 HA -0.25 0.25 1.06 -0.75 4.35 4.66 1of5A1 LEU 464 HB2 -0.14 -0.03 0.20 -0.04 1.64 1.63 1of5A1 LEU 464 HB3 -0.12 0.03 -0.01 -0.04 1.64 1.50 1of5A1 LEU 464 HG -0.06 -0.08 -0.22 -0.04 1.64 1.24 1of5A1 LEU 464 HD13 -0.04 -0.01 -0.07 -0.04 0.93 0.78 1of5A1 LEU 464 HD23 -0.09 0.02 -0.07 -0.04 0.89 0.71 1of5A1 LEU 465 H -0.35 0.78 0.39 -0.55 8.37 8.63 1of5A1 LEU 465 HA -0.16 0.13 1.02 -0.75 4.35 4.59 1of5A1 LEU 465 HB2 -0.12 -0.03 -0.04 -0.04 1.64 1.41 1of5A1 LEU 465 HB3 -0.14 0.06 0.14 -0.04 1.64 1.66 1of5A1 LEU 465 HG 0.05 -0.07 -0.26 -0.04 1.64 1.33 1of5A1 LEU 465 HD13 0.03 -0.05 -0.15 -0.04 0.93 0.72 1of5A1 LEU 465 HD23 -0.02 0.01 -0.11 -0.04 0.89 0.73 1of5A1 THR 466 H 0.06 0.37 0.16 -0.55 8.28 8.32 1of5A1 THR 466 HA 0.03 0.17 0.93 -0.75 4.39 4.77 1of5A1 THR 466 HB 0.05 0.02 0.20 -0.04 4.32 4.54 1of5A1 THR 466 HG23 0.05 -0.02 -0.26 -0.04 1.22 0.95 1of5A1 VAL 467 H 0.11 0.57 0.28 -0.55 8.24 8.65 1of5A1 VAL 467 HA 0.31 0.18 0.91 -0.75 4.13 4.78 1of5A1 VAL 467 HB 0.17 -0.04 0.11 -0.04 2.12 2.32 1of5A1 VAL 467 HG13 0.33 0.02 -0.01 -0.04 0.97 1.27 1of5A1 VAL 467 HG23 0.24 -0.00 -0.06 -0.04 0.95 1.09 1of5A1 ARG 468 H 0.16 0.82 0.31 -0.55 8.46 9.21 1of5A1 ARG 468 HA 0.07 0.03 0.75 -0.75 4.34 4.43 1of5A1 ARG 468 HB2 0.04 -0.05 0.07 -0.04 1.90 1.92 1of5A1 ARG 468 HB3 0.07 0.01 -0.31 -0.04 1.80 1.52 1of5A1 ARG 468 HG2 0.09 -0.00 -0.38 -0.04 1.67 1.34 1of5A1 ARG 468 HG3 0.03 0.14 -0.38 -0.04 1.67 1.42 1of5A1 ARG 468 HD2 0.02 -0.00 -0.11 -0.04 3.22 3.08 1of5A1 ARG 468 HD3 0.05 -0.02 -0.17 -0.04 3.22 3.04 1of5A1 ALA 469 H 0.03 0.11 0.15 -0.55 8.40 8.15 1of5A1 ALA 469 HA 0.05 0.03 0.49 -0.75 4.34 4.15 1of5A1 ALA 469 HB3 0.01 0.02 0.13 -0.04 1.41 1.54 1of5A1 TYR 470 H 0.13 0.18 0.28 -0.55 8.29 8.32 1of5A1 TYR 470 HA -0.03 -0.04 0.47 -0.75 4.56 4.21 1of5A1 TYR 470 HB2 -0.04 0.02 -0.43 -0.04 3.06 2.57 1of5A1 TYR 470 HB3 -0.04 0.03 0.03 -0.04 2.98 2.95 1of5A1 TYR 470 HD2 -0.03 -0.00 -0.24 -0.04 7.15 6.84 1of5A1 TYR 470 HE2 -0.30 -0.00 -0.11 -0.04 6.85 6.40 1of5A1 SER 471 H -1.05 0.29 0.22 -0.55 8.46 7.38 1of5A1 SER 471 HA -0.53 0.04 0.46 -0.75 4.49 3.71 1of5A1 SER 471 HB2 -0.27 -0.01 0.04 -0.04 3.95 3.67 1of5A1 SER 471 HB3 -0.21 0.13 -0.06 -0.04 3.93 3.75 1of5A1 THR 472 H -0.37 0.13 0.10 -0.55 8.28 7.59 1of5A1 THR 472 HA -0.45 0.04 0.51 -0.75 4.39 3.75 1of5A1 THR 472 HB -0.25 -0.00 0.08 -0.04 4.32 4.10 1of5A1 THR 472 HG23 -0.27 0.03 -0.13 -0.04 1.22 0.81 1of5A1 GLY 473 H -0.67 0.14 0.19 -0.55 8.43 7.55 1of5A1 GLY 473 HA2 -1.31 0.06 0.41 -0.51 4.01 2.65 1of5A1 GLY 473 HA3 -2.54 0.06 0.36 -0.51 4.01 1.38 1of5A1 ALA 474 H -0.47 0.17 0.19 -0.55 8.40 7.74 1of5A1 ALA 474 HA -0.24 0.09 0.33 -0.75 4.34 3.77 1of5A1 ALA 474 HB3 -0.09 0.01 0.13 -0.04 1.41 1.42 1of5A1 TRP 475 H -0.84 -0.06 -1.18 -0.55 7.97 5.35 1of5A1 TRP 475 HA -0.02 0.22 0.91 -0.75 4.62 4.98 1of5A1 TRP 475 HB2 -0.00 0.01 0.01 -0.04 3.23 3.22 1of5A1 TRP 475 HB3 -0.04 -0.05 -0.10 -0.04 3.23 2.99 1of5A1 TRP 475 HD1 0.04 0.05 -0.35 -0.04 7.22 6.91 1of5A1 TRP 475 HE1 0.06 0.14 -0.30 -0.04 10.20 10.06 1of5A1 TRP 475 HE3 -0.11 0.01 -0.09 -0.04 7.59 7.35 1of5A1 TRP 475 HZ2 -0.05 0.31 -0.20 -0.04 7.44 7.47 1of5A1 TRP 475 HZ3 -0.12 0.03 -0.01 -0.04 7.13 6.98 1of5A1 TRP 475 HH2 -0.08 0.02 -0.11 -0.04 7.19 6.98 1of5A1 LYS 476 H -0.45 0.25 0.06 -0.55 8.42 7.72 1of5A1 LYS 476 HA 0.21 0.08 0.36 -0.75 4.32 4.21 1of5A1 LYS 476 HB2 -0.10 -0.05 -0.01 -0.04 1.87 1.67 1of5A1 LYS 476 HB3 -0.01 0.03 0.14 -0.04 1.79 1.91 1of5A1 LYS 476 HG2 -0.24 0.12 0.15 -0.04 1.46 1.45 1of5A1 LYS 476 HG3 -0.53 0.35 0.23 -0.04 1.46 1.47 1of5A1 LYS 476 HD2 -0.11 0.00 -0.00 -0.04 1.69 1.54 1of5A1 LYS 476 HD3 -0.29 -0.16 0.04 -0.04 1.68 1.24 1of5A1 LYS 476 HE2 -0.10 0.03 -0.05 -0.04 2.99 2.82 1of5A1 LYS 476 HE3 -0.13 -0.06 -0.04 -0.04 2.99 2.71 1of5A1 THR 477 H 0.09 0.32 0.27 -0.55 8.28 8.41 1of5A1 THR 477 HA 0.03 0.14 0.60 -0.75 4.39 4.41 1of5A1 THR 477 HB 0.05 -0.13 0.23 -0.04 4.32 4.42 1of5A1 THR 477 HG23 0.09 0.06 -0.13 -0.04 1.22 1.20 1of5A1 ALA 478 H 0.03 0.14 0.16 -0.55 8.40 8.19 1of5A1 ALA 478 HA 0.03 0.12 0.46 -0.75 4.34 4.19 1of5A1 ALA 478 HB3 0.02 0.00 0.09 -0.04 1.41 1.48 1of5A1 SER 479 H 0.05 -0.02 -0.25 -0.55 8.46 7.70 1of5A1 SER 479 HA 0.05 0.02 0.41 -0.75 4.49 4.22 1of5A1 SER 479 HB2 0.05 0.04 -0.06 -0.04 3.95 3.94 1of5A1 SER 479 HB3 0.05 -0.05 0.05 -0.04 3.93 3.94 1of5A1 ILE 480 H 0.05 0.14 0.14 -0.55 8.25 8.04 1of5A1 ILE 480 HA 0.09 0.09 0.72 -0.75 4.18 4.33 1of5A1 ILE 480 HB 0.06 -0.03 0.26 -0.04 1.89 2.14 1of5A1 ILE 480 HG12 0.06 -0.00 0.02 -0.04 1.49 1.53 1of5A1 ILE 480 HG13 0.05 0.14 -0.02 -0.04 1.21 1.35 1of5A1 ILE 480 HG23 0.08 -0.01 0.01 -0.04 0.93 0.96 1of5A1 ILE 480 HD13 0.04 -0.01 0.06 -0.04 0.88 0.93 1of5A1 ALA 481 H 0.13 0.40 0.03 -0.55 8.40 8.41 1of5A1 ALA 481 HA 0.10 -0.01 0.32 -0.75 4.34 4.00 1of5A1 ALA 481 HB3 0.07 0.09 -0.09 -0.04 1.41 1.43 1of5A1 ILE 482 H 0.09 0.06 0.04 -0.55 8.25 7.89 1of5A1 ILE 482 HA 0.15 0.35 0.39 -0.75 4.18 4.33 1of5A1 ILE 482 HB 0.05 -0.08 -0.01 -0.04 1.89 1.81 1of5A1 ILE 482 HG12 0.12 0.14 0.04 -0.04 1.49 1.75 1of5A1 ILE 482 HG13 0.09 -0.12 0.08 -0.04 1.21 1.22 1of5A1 ILE 482 HG23 0.04 0.02 -0.32 -0.04 0.93 0.63 1of5A1 ILE 482 HD13 0.03 -0.02 -0.05 -0.04 0.88 0.79 1of5A1 ALA 483 H 0.02 0.46 0.38 -0.55 8.40 8.71 1of5A1 ALA 483 HA 0.05 0.08 0.68 -0.75 4.34 4.38 1of5A1 ALA 483 HB3 -0.02 -0.01 0.16 -0.04 1.41 1.51 1of5A1 GLN 484 H 0.02 0.18 0.18 -0.55 8.47 8.30 1of5A1 GLN 484 HA -0.01 0.40 1.14 -0.75 4.36 5.14 1of5A1 GLN 484 HB2 0.01 -0.00 0.06 -0.04 2.15 2.18 1of5A1 GLN 484 HB3 0.01 -0.03 -0.04 -0.04 2.02 1.91 1of5A1 GLN 484 HG2 0.01 0.01 -0.25 -0.04 2.40 2.14 1of5A1 GLN 484 HG3 0.02 0.01 -0.12 -0.04 2.39 2.26 1of5A1 GLN 484 HE21 0.03 -0.11 -0.11 -0.04 6.97 6.74 1of5A1 GLN 484 HE22 0.02 0.13 -0.11 -0.04 7.69 7.68 1of5A1 ALA 485 H 0.01 0.53 0.43 -0.55 8.40 8.81 1of5A1 ALA 485 HA 0.01 0.08 0.66 -0.75 4.34 4.33 1of5A1 ALA 485 HB3 0.00 0.01 0.01 -0.04 1.41 1.39 1of5A1 ALA 486 H 0.01 0.33 0.24 -0.55 8.40 8.43 1of5A1 ALA 486 HA 0.02 0.31 1.00 -0.75 4.34 4.92 1of5A1 ALA 486 HB3 0.01 0.00 -0.00 -0.04 1.41 1.39 1of5A1 GLY 487 H 0.04 0.68 0.50 -0.55 8.43 9.10 1of5A1 GLY 487 HA2 0.02 0.14 0.89 -0.51 4.01 4.56 1of5A1 GLY 487 HA3 0.02 0.02 0.37 -0.51 4.01 3.91 1of5A1 SER 488 H 0.03 0.15 0.10 -0.55 8.46 8.20 1of5A1 SER 488 HA 0.05 0.08 0.30 -0.75 4.49 4.16 1of5A1 SER 488 HB2 0.09 0.01 0.12 -0.04 3.95 4.12 1of5A1 SER 488 HB3 0.11 0.17 0.04 -0.04 3.93 4.21