============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 13 0.840 -14.306 19.432 4.757 -99.200 -91.000 TYR 19 0.840 -5.881 3.943 9.258 -99.200 -91.000 PHE 36 1.000 -8.005 -0.625 -1.250 -99.200 -91.000 PHE 39 1.000 -13.597 -1.234 -4.633 -99.200 -91.000 PHE 57 1.000 0.376 0.858 10.098 -99.200 -91.000 PHE 59 1.000 -1.083 5.929 5.845 -99.200 -91.000 PHE 62 1.000 -9.174 4.468 -4.518 -99.200 -91.000 TYR 86 0.840 -12.324 -0.036 10.799 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d9pA12 GLY 279 HA2 -0.00 -0.14 0.21 -0.51 4.01 3.57 2d9pA12 GLY 279 HA3 -0.00 0.01 0.11 -0.51 4.01 3.62 2d9pA12 SER 280 H -0.00 -0.00 0.08 -0.55 8.46 7.99 2d9pA12 SER 280 HA -0.00 0.25 0.90 -0.75 4.49 4.89 2d9pA12 SER 280 HB2 -0.00 0.05 -0.01 -0.04 3.95 3.95 2d9pA12 SER 280 HB3 -0.00 -0.10 0.14 -0.04 3.93 3.93 2d9pA12 SER 281 H -0.00 0.01 0.13 -0.55 8.46 8.05 2d9pA12 SER 281 HA -0.00 0.02 0.44 -0.75 4.49 4.19 2d9pA12 SER 281 HB2 0.00 0.00 0.18 -0.04 3.95 4.09 2d9pA12 SER 281 HB3 0.00 0.04 0.06 -0.04 3.93 4.00 2d9pA12 GLY 282 H -0.00 0.14 0.17 -0.55 8.43 8.19 2d9pA12 GLY 282 HA2 -0.00 0.19 0.81 -0.51 4.01 4.50 2d9pA12 GLY 282 HA3 -0.00 0.06 0.33 -0.51 4.01 3.89 2d9pA12 SER 283 H -0.00 0.17 -0.07 -0.55 8.46 8.02 2d9pA12 SER 283 HA -0.00 0.18 0.91 -0.75 4.49 4.83 2d9pA12 SER 283 HB2 -0.00 -0.04 0.01 -0.04 3.95 3.87 2d9pA12 SER 283 HB3 -0.00 0.11 0.06 -0.04 3.93 4.05 2d9pA12 SER 284 H -0.00 0.13 0.16 -0.55 8.46 8.19 2d9pA12 SER 284 HA -0.00 0.13 0.73 -0.75 4.49 4.59 2d9pA12 SER 284 HB2 -0.01 0.01 0.11 -0.04 3.95 4.02 2d9pA12 SER 284 HB3 -0.00 -0.03 0.03 -0.04 3.93 3.89 2d9pA12 GLY 285 H 0.00 0.06 0.06 -0.55 8.43 8.01 2d9pA12 GLY 285 HA2 0.00 -0.10 0.40 -0.51 4.01 3.80 2d9pA12 GLY 285 HA3 0.00 0.26 0.80 -0.51 4.01 4.57 2d9pA12 ASP 286 H 0.01 0.03 0.15 -0.55 8.40 8.04 2d9pA12 ASP 286 HA 0.01 0.24 0.79 -0.75 4.63 4.92 2d9pA12 ASP 286 HB2 0.01 0.03 0.01 -0.04 2.71 2.72 2d9pA12 ASP 286 HB3 0.01 0.03 0.05 -0.04 2.70 2.75 2d9pA12 ARG 287 H 0.02 0.00 0.14 -0.55 8.46 8.07 2d9pA12 ARG 287 HA 0.01 0.14 0.64 -0.75 4.34 4.39 2d9pA12 ARG 287 HB2 0.04 -0.01 0.13 -0.04 1.90 2.01 2d9pA12 ARG 287 HB3 0.03 -0.07 -0.07 -0.04 1.80 1.65 2d9pA12 ARG 287 HG2 0.02 -0.01 -0.03 -0.04 1.67 1.60 2d9pA12 ARG 287 HG3 0.02 0.05 0.01 -0.04 1.67 1.71 2d9pA12 ARG 287 HD2 0.01 0.03 -0.03 -0.04 3.22 3.19 2d9pA12 ARG 287 HD3 0.01 -0.03 0.04 -0.04 3.22 3.20 2d9pA12 ILE 288 H 0.01 0.12 0.15 -0.55 8.25 7.99 2d9pA12 ILE 288 HA 0.01 0.22 0.65 -0.75 4.18 4.31 2d9pA12 ILE 288 HB 0.01 -0.07 0.13 -0.04 1.89 1.92 2d9pA12 ILE 288 HG12 0.01 0.02 0.00 -0.04 1.49 1.48 2d9pA12 ILE 288 HG13 0.01 0.09 -0.12 -0.04 1.21 1.15 2d9pA12 ILE 288 HG23 0.01 0.01 -0.07 -0.04 0.93 0.84 2d9pA12 ILE 288 HD13 0.01 0.00 0.06 -0.04 0.88 0.91 2d9pA12 THR 289 H 0.02 0.07 0.01 -0.55 8.28 7.83 2d9pA12 THR 289 HA 0.03 0.27 0.81 -0.75 4.39 4.74 2d9pA12 THR 289 HB 0.02 0.03 0.10 -0.04 4.32 4.42 2d9pA12 THR 289 HG23 0.01 0.02 -0.07 -0.04 1.22 1.14 2d9pA12 ARG 290 H 0.06 0.22 -0.61 -0.55 8.46 7.58 2d9pA12 ARG 290 HA 0.03 0.04 0.32 -0.75 4.34 3.98 2d9pA12 ARG 290 HB2 0.08 -0.03 -0.01 -0.04 1.90 1.90 2d9pA12 ARG 290 HB3 0.21 0.01 0.02 -0.04 1.80 2.01 2d9pA12 ARG 290 HG2 0.10 0.04 -0.08 -0.04 1.67 1.69 2d9pA12 ARG 290 HG3 0.07 -0.04 0.02 -0.04 1.67 1.68 2d9pA12 ARG 290 HD2 0.10 -0.05 0.01 -0.04 3.22 3.25 2d9pA12 ARG 290 HD3 0.27 0.03 -0.04 -0.04 3.22 3.43 2d9pA12 TYR 291 H 0.21 0.11 -0.14 -0.55 8.29 7.92 2d9pA12 TYR 291 HA 0.00 0.18 0.86 -0.75 4.56 4.85 2d9pA12 TYR 291 HB2 -0.00 -0.02 0.07 -0.04 3.06 3.07 2d9pA12 TYR 291 HB3 0.00 0.03 -0.12 -0.04 2.98 2.85 2d9pA12 TYR 291 HD2 0.00 -0.06 -0.15 -0.04 7.15 6.91 2d9pA12 TYR 291 HE2 0.00 -0.00 -0.04 -0.04 6.85 6.76 2d9pA12 GLN 292 H -0.02 0.21 0.10 -0.55 8.47 8.20 2d9pA12 GLN 292 HA 0.04 0.08 0.74 -0.75 4.36 4.47 2d9pA12 GLN 292 HB2 0.02 -0.02 0.05 -0.04 2.15 2.16 2d9pA12 GLN 292 HB3 0.00 0.07 0.06 -0.04 2.02 2.11 2d9pA12 GLN 292 HG2 -0.03 -0.02 0.23 -0.04 2.40 2.53 2d9pA12 GLN 292 HG3 0.01 -0.02 0.17 -0.04 2.39 2.50 2d9pA12 GLN 292 HE21 -0.02 -0.02 0.07 -0.04 6.97 6.97 2d9pA12 GLN 292 HE22 -0.02 0.01 0.05 -0.04 7.69 7.68 2d9pA12 VAL 293 H 0.05 0.26 0.12 -0.55 8.24 8.13 2d9pA12 VAL 293 HA 0.06 0.14 1.00 -0.75 4.13 4.58 2d9pA12 VAL 293 HB 0.08 0.05 -0.06 -0.04 2.12 2.16 2d9pA12 VAL 293 HG13 0.05 -0.01 0.05 -0.04 0.97 1.02 2d9pA12 VAL 293 HG23 0.05 -0.00 -0.08 -0.04 0.95 0.88 2d9pA12 VAL 294 H 0.07 0.14 0.14 -0.55 8.24 8.03 2d9pA12 VAL 294 HA 0.07 0.21 0.79 -0.75 4.13 4.45 2d9pA12 VAL 294 HB 0.16 -0.10 -0.05 -0.04 2.12 2.09 2d9pA12 VAL 294 HG13 0.08 -0.02 -0.50 -0.04 0.97 0.49 2d9pA12 VAL 294 HG23 0.08 0.03 -0.03 -0.04 0.95 0.98 2d9pA12 ASN 295 H 0.09 -0.05 0.13 -0.55 8.53 8.15 2d9pA12 ASN 295 HA 0.17 0.12 0.60 -0.75 4.76 4.89 2d9pA12 ASN 295 HB2 0.07 -0.03 0.09 -0.04 2.88 2.96 2d9pA12 ASN 295 HB3 0.09 0.01 -0.03 -0.04 2.79 2.82 2d9pA12 ASN 295 HD21 0.08 -0.08 -0.33 -0.04 7.03 6.67 2d9pA12 ASN 295 HD22 -0.05 0.02 -0.17 -0.04 7.74 7.49 2d9pA12 LEU 296 H 0.25 0.71 0.40 -0.55 8.37 9.18 2d9pA12 LEU 296 HA 0.18 0.13 0.86 -0.75 4.35 4.77 2d9pA12 LEU 296 HB2 0.33 -0.04 0.07 -0.04 1.64 1.96 2d9pA12 LEU 296 HB3 0.21 -0.03 -0.08 -0.04 1.64 1.70 2d9pA12 LEU 296 HG 0.24 0.17 -0.09 -0.04 1.64 1.92 2d9pA12 LEU 296 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.75 2d9pA12 LEU 296 HD23 -0.01 -0.00 -0.37 -0.04 0.89 0.46 2d9pA12 TYR 297 H 0.28 0.66 0.19 -0.55 8.29 8.87 2d9pA12 TYR 297 HA 0.21 0.18 1.09 -0.75 4.56 5.28 2d9pA12 TYR 297 HB2 0.28 -0.11 -0.03 -0.04 3.06 3.16 2d9pA12 TYR 297 HB3 0.16 0.31 0.11 -0.04 2.98 3.51 2d9pA12 TYR 297 HD2 0.08 0.00 -0.00 -0.04 7.15 7.19 2d9pA12 TYR 297 HE2 0.05 -0.04 -0.05 -0.04 6.85 6.76 2d9pA12 VAL 298 H -0.14 0.48 0.22 -0.55 8.24 8.25 2d9pA12 VAL 298 HA -0.10 0.20 0.67 -0.75 4.13 4.15 2d9pA12 VAL 298 HB -0.14 -0.16 -0.05 -0.04 2.12 1.73 2d9pA12 VAL 298 HG13 0.04 -0.00 -0.24 -0.04 0.97 0.72 2d9pA12 VAL 298 HG23 0.08 0.01 -0.25 -0.04 0.95 0.75 2d9pA12 LYS 299 H -0.08 0.44 0.21 -0.55 8.42 8.44 2d9pA12 LYS 299 HA -0.10 0.15 1.04 -0.75 4.32 4.65 2d9pA12 LYS 299 HB2 -0.26 -0.00 0.02 -0.04 1.87 1.59 2d9pA12 LYS 299 HB3 0.02 0.20 0.15 -0.04 1.79 2.11 2d9pA12 LYS 299 HG2 -0.03 0.01 -0.16 -0.04 1.46 1.24 2d9pA12 LYS 299 HG3 -0.01 -0.06 0.22 -0.04 1.46 1.57 2d9pA12 LYS 299 HD2 -0.09 -0.03 0.03 -0.04 1.69 1.56 2d9pA12 LYS 299 HD3 0.04 0.01 0.01 -0.04 1.68 1.70 2d9pA12 LYS 299 HE2 -0.63 0.04 -0.01 -0.04 2.99 2.35 2d9pA12 LYS 299 HE3 -0.45 -0.02 -0.01 -0.04 2.99 2.47 2d9pA12 ASN 300 H 0.03 0.55 0.30 -0.55 8.53 8.87 2d9pA12 ASN 300 HA 0.03 0.04 0.36 -0.75 4.76 4.43 2d9pA12 ASN 300 HB2 0.07 0.11 -0.20 -0.04 2.88 2.82 2d9pA12 ASN 300 HB3 0.04 -0.01 0.22 -0.04 2.79 3.00 2d9pA12 ASN 300 HD21 0.03 0.05 0.06 -0.04 7.03 7.13 2d9pA12 ASN 300 HD22 -0.01 -0.03 0.03 -0.04 7.74 7.70 2d9pA12 LEU 301 H 0.03 0.02 -0.30 -0.55 8.37 7.57 2d9pA12 LEU 301 HA 0.01 0.12 0.54 -0.75 4.35 4.27 2d9pA12 LEU 301 HB2 -0.04 -0.23 -0.13 -0.04 1.64 1.21 2d9pA12 LEU 301 HB3 -0.04 0.11 -0.21 -0.04 1.64 1.46 2d9pA12 LEU 301 HG -0.04 0.04 -0.58 -0.04 1.64 1.03 2d9pA12 LEU 301 HD13 -0.14 -0.03 -0.43 -0.04 0.93 0.29 2d9pA12 LEU 301 HD23 -0.01 0.02 -0.24 -0.04 0.89 0.61 2d9pA12 ASP 302 H 0.01 0.18 0.12 -0.55 8.40 8.17 2d9pA12 ASP 302 HA 0.01 0.11 0.33 -0.75 4.63 4.33 2d9pA12 ASP 302 HB2 0.01 -0.01 0.21 -0.04 2.71 2.88 2d9pA12 ASP 302 HB3 0.01 -0.02 0.17 -0.04 2.70 2.82 2d9pA12 ASP 303 H 0.00 0.15 0.18 -0.55 8.40 8.18 2d9pA12 ASP 303 HA -0.01 -0.05 0.47 -0.75 4.63 4.28 2d9pA12 ASP 303 HB2 -0.00 0.05 0.15 -0.04 2.71 2.86 2d9pA12 ASP 303 HB3 0.00 0.07 0.14 -0.04 2.70 2.87 2d9pA12 GLY 304 H 0.00 -0.05 -0.26 -0.55 8.43 7.58 2d9pA12 GLY 304 HA2 -0.00 0.11 0.38 -0.51 4.01 3.99 2d9pA12 GLY 304 HA3 0.00 -0.02 0.23 -0.51 4.01 3.71 2d9pA12 ILE 305 H -0.00 -0.00 -0.36 -0.55 8.25 7.34 2d9pA12 ILE 305 HA -0.00 -0.02 0.34 -0.75 4.18 3.75 2d9pA12 ILE 305 HB -0.01 0.13 -0.09 -0.04 1.89 1.88 2d9pA12 ILE 305 HG12 0.02 0.06 -0.05 -0.04 1.49 1.48 2d9pA12 ILE 305 HG13 0.01 -0.15 0.02 -0.04 1.21 1.05 2d9pA12 ILE 305 HG23 -0.00 -0.03 -0.19 -0.04 0.93 0.67 2d9pA12 ILE 305 HD13 0.03 -0.02 0.04 -0.04 0.88 0.88 2d9pA12 ASP 306 H -0.02 0.05 0.14 -0.55 8.40 8.03 2d9pA12 ASP 306 HA -0.04 0.27 0.80 -0.75 4.63 4.90 2d9pA12 ASP 306 HB2 -0.02 -0.00 0.07 -0.04 2.71 2.71 2d9pA12 ASP 306 HB3 -0.03 -0.16 0.11 -0.04 2.70 2.58 2d9pA12 ASP 307 H -0.05 0.23 0.10 -0.55 8.40 8.14 2d9pA12 ASP 307 HA -0.08 0.06 0.27 -0.75 4.63 4.12 2d9pA12 ASP 307 HB2 -0.06 0.14 0.04 -0.04 2.71 2.79 2d9pA12 ASP 307 HB3 -0.06 -0.01 0.16 -0.04 2.70 2.75 2d9pA12 GLU 308 H -0.03 0.06 -0.26 -0.55 8.60 7.82 2d9pA12 GLU 308 HA -0.03 0.13 0.37 -0.75 4.29 4.00 2d9pA12 GLU 308 HB2 -0.02 -0.07 0.08 -0.04 2.09 2.04 2d9pA12 GLU 308 HB3 -0.02 0.10 -0.06 -0.04 1.99 1.97 2d9pA12 GLU 308 HG2 -0.02 -0.04 0.02 -0.04 2.34 2.26 2d9pA12 GLU 308 HG3 -0.02 0.07 -0.00 -0.04 2.34 2.34 2d9pA12 ARG 309 H -0.02 0.04 -0.10 -0.55 8.46 7.83 2d9pA12 ARG 309 HA 0.01 0.09 0.27 -0.75 4.34 3.96 2d9pA12 ARG 309 HB2 -0.00 -0.16 0.10 -0.04 1.90 1.80 2d9pA12 ARG 309 HB3 0.02 0.09 -0.00 -0.04 1.80 1.86 2d9pA12 ARG 309 HG2 0.00 0.05 0.04 -0.04 1.67 1.72 2d9pA12 ARG 309 HG3 -0.01 -0.06 0.08 -0.04 1.67 1.65 2d9pA12 ARG 309 HD2 0.01 -0.08 -0.06 -0.04 3.22 3.05 2d9pA12 ARG 309 HD3 0.01 0.07 -0.04 -0.04 3.22 3.22 2d9pA12 LEU 310 H -0.04 0.32 -0.81 -0.55 8.37 7.30 2d9pA12 LEU 310 HA 0.03 0.08 0.33 -0.75 4.35 4.04 2d9pA12 LEU 310 HB2 -0.11 -0.02 -0.13 -0.04 1.64 1.34 2d9pA12 LEU 310 HB3 -0.15 0.13 0.08 -0.04 1.64 1.66 2d9pA12 LEU 310 HG -0.68 0.03 -0.35 -0.04 1.64 0.60 2d9pA12 LEU 310 HD13 -0.31 0.00 -0.21 -0.04 0.93 0.37 2d9pA12 LEU 310 HD23 -0.24 -0.03 -0.26 -0.04 0.89 0.32 2d9pA12 ARG 311 H -0.13 0.46 0.09 -0.55 8.46 8.33 2d9pA12 ARG 311 HA -0.13 0.00 0.28 -0.75 4.34 3.73 2d9pA12 ARG 311 HB2 -0.12 -0.03 0.10 -0.04 1.90 1.81 2d9pA12 ARG 311 HB3 -0.06 0.06 0.08 -0.04 1.80 1.84 2d9pA12 ARG 311 HG2 -0.05 -0.00 -0.07 -0.04 1.67 1.50 2d9pA12 ARG 311 HG3 -0.11 -0.04 0.02 -0.04 1.67 1.51 2d9pA12 ARG 311 HD2 -0.07 -0.02 -0.04 -0.04 3.22 3.05 2d9pA12 ARG 311 HD3 -0.05 -0.00 -0.05 -0.04 3.22 3.08 2d9pA12 LYS 312 H 0.01 0.52 -0.79 -0.55 8.42 7.60 2d9pA12 LYS 312 HA 0.01 0.01 0.46 -0.75 4.32 4.05 2d9pA12 LYS 312 HB2 0.02 0.07 -0.06 -0.04 1.87 1.86 2d9pA12 LYS 312 HB3 0.01 -0.00 -0.08 -0.04 1.79 1.68 2d9pA12 LYS 312 HG2 -0.01 -0.01 -0.03 -0.04 1.46 1.37 2d9pA12 LYS 312 HG3 -0.01 -0.03 -0.10 -0.04 1.46 1.28 2d9pA12 LYS 312 HD2 -0.01 -0.20 -0.53 -0.04 1.69 0.90 2d9pA12 LYS 312 HD3 -0.00 0.02 -0.16 -0.04 1.68 1.50 2d9pA12 LYS 312 HE2 -0.01 -0.00 -0.08 -0.04 2.99 2.86 2d9pA12 LYS 312 HE3 -0.01 -0.05 -0.08 -0.04 2.99 2.81 2d9pA12 ALA 313 H 0.17 0.60 -0.10 -0.55 8.40 8.52 2d9pA12 ALA 313 HA 0.03 0.10 0.67 -0.75 4.34 4.40 2d9pA12 ALA 313 HB3 0.19 -0.00 0.13 -0.04 1.41 1.69 2d9pA12 PHE 314 H 0.26 0.11 -0.75 -0.55 8.34 7.40 2d9pA12 PHE 314 HA 0.54 0.19 0.80 -0.75 4.62 5.39 2d9pA12 PHE 314 HB2 0.06 0.00 -0.07 -0.04 3.15 3.10 2d9pA12 PHE 314 HB3 0.24 -0.05 -0.12 -0.04 3.06 3.09 2d9pA12 PHE 314 HD2 0.37 0.01 -0.46 -0.04 7.28 7.16 2d9pA12 PHE 314 HE2 0.13 -0.03 -0.20 -0.04 7.38 7.24 2d9pA12 PHE 314 HZ 0.06 -0.05 -0.22 -0.04 7.32 7.07 2d9pA12 SER 315 H 0.10 0.26 0.06 -0.55 8.46 8.33 2d9pA12 SER 315 HA 0.01 0.27 0.51 -0.75 4.49 4.52 2d9pA12 SER 315 HB2 -0.02 -0.05 0.16 -0.04 3.95 4.00 2d9pA12 SER 315 HB3 -0.02 0.10 0.20 -0.04 3.93 4.18 2d9pA12 PRO 316 HA -0.15 0.01 0.24 -0.51 4.44 4.03 2d9pA12 PRO 316 HB2 -0.93 0.07 -0.21 -0.04 2.28 1.17 2d9pA12 PRO 316 HB3 -0.29 -0.01 0.03 -0.04 2.02 1.71 2d9pA12 PRO 316 HG2 -0.30 0.06 -0.06 -0.04 2.03 1.69 2d9pA12 PRO 316 HG3 -0.16 0.01 0.05 -0.04 2.03 1.89 2d9pA12 PRO 316 HD2 -0.16 -0.09 -0.48 -0.04 3.68 2.90 2d9pA12 PRO 316 HD3 -0.08 0.19 0.12 -0.04 3.65 3.84 2d9pA12 PHE 317 H -0.11 0.25 -1.11 -0.55 8.34 6.82 2d9pA12 PHE 317 HA 0.05 0.10 0.79 -0.75 4.62 4.81 2d9pA12 PHE 317 HB2 0.26 0.09 0.08 -0.04 3.15 3.53 2d9pA12 PHE 317 HB3 0.01 -0.07 0.01 -0.04 3.06 2.97 2d9pA12 PHE 317 HD2 0.00 0.02 -0.04 -0.04 7.28 7.22 2d9pA12 PHE 317 HE2 -0.20 0.14 -0.03 -0.04 7.38 7.26 2d9pA12 PHE 317 HZ -0.11 0.07 -0.15 -0.04 7.32 7.08 2d9pA12 GLY 318 H 0.46 0.42 0.18 -0.55 8.43 8.95 2d9pA12 GLY 318 HA2 0.19 0.10 0.59 -0.51 4.01 4.38 2d9pA12 GLY 318 HA3 0.44 -0.11 0.29 -0.51 4.01 4.11 2d9pA12 THR 319 H 0.13 0.04 0.18 -0.55 8.28 8.08 2d9pA12 THR 319 HA -0.03 0.14 0.60 -0.75 4.39 4.35 2d9pA12 THR 319 HB 0.04 -0.11 0.13 -0.04 4.32 4.33 2d9pA12 THR 319 HG23 -0.01 0.00 -0.09 -0.04 1.22 1.07 2d9pA12 ILE 320 H -0.12 0.19 0.20 -0.55 8.25 7.97 2d9pA12 ILE 320 HA -0.28 0.24 0.98 -0.75 4.18 4.37 2d9pA12 ILE 320 HB -0.19 -0.03 0.07 -0.04 1.89 1.71 2d9pA12 ILE 320 HG12 -1.08 0.22 -0.11 -0.04 1.49 0.48 2d9pA12 ILE 320 HG13 -0.70 0.06 -0.31 -0.04 1.21 0.22 2d9pA12 ILE 320 HG23 -0.15 -0.10 -0.20 -0.04 0.93 0.44 2d9pA12 ILE 320 HD13 -0.17 -0.02 -0.12 -0.04 0.88 0.53 2d9pA12 THR 321 H -0.06 0.17 -0.07 -0.55 8.28 7.77 2d9pA12 THR 321 HA -0.03 0.22 0.84 -0.75 4.39 4.67 2d9pA12 THR 321 HB -0.00 0.01 -0.03 -0.04 4.32 4.26 2d9pA12 THR 321 HG23 0.00 0.01 -0.23 -0.04 1.22 0.97 2d9pA12 SER 322 H -0.02 0.04 0.05 -0.55 8.46 7.99 2d9pA12 SER 322 HA -0.01 0.22 0.92 -0.75 4.49 4.86 2d9pA12 SER 322 HB2 0.02 -0.07 0.11 -0.04 3.95 3.98 2d9pA12 SER 322 HB3 0.01 0.04 -0.03 -0.04 3.93 3.92 2d9pA12 ALA 323 H -0.03 0.28 0.02 -0.55 8.40 8.12 2d9pA12 ALA 323 HA -0.04 0.28 1.11 -0.75 4.34 4.94 2d9pA12 ALA 323 HB3 -0.11 0.01 0.01 -0.04 1.41 1.27 2d9pA12 LYS 324 H -0.01 0.70 0.30 -0.55 8.42 8.86 2d9pA12 LYS 324 HA -0.04 0.07 0.78 -0.75 4.32 4.38 2d9pA12 LYS 324 HB2 -0.00 0.07 -0.11 -0.04 1.87 1.79 2d9pA12 LYS 324 HB3 0.05 0.00 -0.02 -0.04 1.79 1.78 2d9pA12 LYS 324 HG2 0.02 0.00 -0.09 -0.04 1.46 1.36 2d9pA12 LYS 324 HG3 -0.02 0.08 -0.22 -0.04 1.46 1.26 2d9pA12 LYS 324 HD2 -0.02 0.05 0.08 -0.04 1.69 1.75 2d9pA12 LYS 324 HD3 -0.02 -0.02 0.15 -0.04 1.68 1.74 2d9pA12 LYS 324 HE2 -0.01 -0.00 0.03 -0.04 2.99 2.96 2d9pA12 LYS 324 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.93 2d9pA12 VAL 325 H -0.07 0.15 0.18 -0.55 8.24 7.94 2d9pA12 VAL 325 HA -0.19 0.12 0.97 -0.75 4.13 4.28 2d9pA12 VAL 325 HB -0.10 -0.08 0.03 -0.04 2.12 1.92 2d9pA12 VAL 325 HG13 -0.18 0.03 -0.25 -0.04 0.97 0.54 2d9pA12 VAL 325 HG23 -0.12 0.00 -0.32 -0.04 0.95 0.47 2d9pA12 MET 326 H -0.44 0.44 0.37 -0.55 8.47 8.29 2d9pA12 MET 326 HA -0.20 0.13 0.71 -0.75 4.52 4.41 2d9pA12 MET 326 HB2 -1.72 0.16 0.22 -0.04 2.15 0.77 2d9pA12 MET 326 HB3 -0.67 0.01 0.09 -0.04 2.03 1.42 2d9pA12 MET 326 HG2 -0.30 -0.07 -0.04 -0.04 2.63 2.18 2d9pA12 MET 326 HG3 0.01 0.02 -0.05 -0.04 2.56 2.50 2d9pA12 MET 326 HE3 0.08 -0.03 -0.29 -0.04 2.10 1.81 2d9pA12 MET 327 H -0.12 0.36 0.20 -0.55 8.47 8.36 2d9pA12 MET 327 HA -0.10 -0.04 1.03 -0.75 4.52 4.65 2d9pA12 MET 327 HB2 -0.05 -0.14 -0.12 -0.04 2.15 1.80 2d9pA12 MET 327 HB3 -0.10 0.00 -0.18 -0.04 2.03 1.72 2d9pA12 MET 327 HG2 -0.07 0.07 -0.08 -0.04 2.63 2.50 2d9pA12 MET 327 HG3 -0.05 0.11 -0.33 -0.04 2.56 2.25 2d9pA12 MET 327 HE3 -0.04 0.01 -0.16 -0.04 2.10 1.86 2d9pA12 GLU 328 H -0.02 0.12 0.16 -0.55 8.60 8.31 2d9pA12 GLU 328 HA -0.00 0.25 0.86 -0.75 4.29 4.65 2d9pA12 GLU 328 HB2 0.01 0.04 0.12 -0.04 2.09 2.22 2d9pA12 GLU 328 HB3 0.00 -0.14 0.17 -0.04 1.99 1.98 2d9pA12 GLU 328 HG2 0.01 0.04 0.06 -0.04 2.34 2.42 2d9pA12 GLU 328 HG3 0.02 0.02 0.01 -0.04 2.34 2.35 2d9pA12 GLY 329 H -0.01 -0.13 0.17 -0.55 8.43 7.91 2d9pA12 GLY 329 HA2 -0.01 0.10 0.30 -0.51 4.01 3.89 2d9pA12 GLY 329 HA3 -0.01 0.14 0.44 -0.51 4.01 4.08 2d9pA12 GLY 330 H -0.01 -0.09 0.12 -0.55 8.43 7.90 2d9pA12 GLY 330 HA2 -0.01 0.10 0.36 -0.51 4.01 3.95 2d9pA12 GLY 330 HA3 -0.01 0.16 0.48 -0.51 4.01 4.14 2d9pA12 ARG 331 H -0.01 -0.07 0.16 -0.55 8.46 7.98 2d9pA12 ARG 331 HA -0.01 0.31 0.97 -0.75 4.34 4.85 2d9pA12 ARG 331 HB2 0.00 0.10 -0.04 -0.04 1.90 1.92 2d9pA12 ARG 331 HB3 -0.00 0.08 -0.05 -0.04 1.80 1.79 2d9pA12 ARG 331 HG2 0.00 -0.06 -0.01 -0.04 1.67 1.56 2d9pA12 ARG 331 HG3 0.00 -0.07 0.14 -0.04 1.67 1.70 2d9pA12 ARG 331 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 2d9pA12 ARG 331 HD3 0.01 0.06 -0.03 -0.04 3.22 3.21 2d9pA12 SER 332 H -0.02 0.37 0.12 -0.55 8.46 8.38 2d9pA12 SER 332 HA -0.07 -0.14 0.40 -0.75 4.49 3.93 2d9pA12 SER 332 HB2 -0.07 -0.01 -0.02 -0.04 3.95 3.82 2d9pA12 SER 332 HB3 -0.03 0.26 -0.05 -0.04 3.93 4.06 2d9pA12 LYS 333 H -0.06 0.07 0.44 -0.55 8.42 8.32 2d9pA12 LYS 333 HA 0.07 0.02 0.39 -0.75 4.32 4.04 2d9pA12 LYS 333 HB2 0.04 0.08 0.22 -0.04 1.87 2.17 2d9pA12 LYS 333 HB3 0.36 -0.01 0.05 -0.04 1.79 2.16 2d9pA12 LYS 333 HG2 0.05 -0.07 0.13 -0.04 1.46 1.54 2d9pA12 LYS 333 HG3 -0.05 0.11 0.06 -0.04 1.46 1.54 2d9pA12 LYS 333 HD2 0.11 -0.00 -0.12 -0.04 1.69 1.64 2d9pA12 LYS 333 HD3 0.41 0.02 -0.04 -0.04 1.68 2.03 2d9pA12 LYS 333 HE2 0.10 -0.03 0.02 -0.04 2.99 3.04 2d9pA12 LYS 333 HE3 0.12 -0.00 -0.02 -0.04 2.99 3.05 2d9pA12 GLY 334 H -0.02 -0.05 -0.21 -0.55 8.43 7.61 2d9pA12 GLY 334 HA2 0.05 0.15 0.28 -0.51 4.01 3.98 2d9pA12 GLY 334 HA3 0.12 0.21 0.91 -0.51 4.01 4.74 2d9pA12 PHE 335 H -0.14 0.09 0.16 -0.55 8.34 7.89 2d9pA12 PHE 335 HA -0.20 0.17 0.42 -0.75 4.62 4.25 2d9pA12 PHE 335 HB2 -0.18 0.17 0.21 -0.04 3.15 3.31 2d9pA12 PHE 335 HB3 -0.07 0.11 0.03 -0.04 3.06 3.10 2d9pA12 PHE 335 HD2 -0.10 -0.04 -0.29 -0.04 7.28 6.81 2d9pA12 PHE 335 HE2 0.03 -0.00 -0.05 -0.04 7.38 7.31 2d9pA12 PHE 335 HZ 0.03 0.00 -0.04 -0.04 7.32 7.28 2d9pA12 GLY 336 H -0.27 0.82 0.35 -0.55 8.43 8.79 2d9pA12 GLY 336 HA2 -0.47 0.01 0.72 -0.51 4.01 3.75 2d9pA12 GLY 336 HA3 -0.26 -0.01 0.38 -0.51 4.01 3.61 2d9pA12 PHE 337 H -0.06 0.62 0.36 -0.55 8.34 8.71 2d9pA12 PHE 337 HA 0.09 0.33 1.15 -0.75 4.62 5.43 2d9pA12 PHE 337 HB2 0.04 -0.04 0.12 -0.04 3.15 3.22 2d9pA12 PHE 337 HB3 0.08 0.01 0.01 -0.04 3.06 3.11 2d9pA12 PHE 337 HD2 0.14 0.05 -0.02 -0.04 7.28 7.41 2d9pA12 PHE 337 HE2 0.22 -0.00 -0.06 -0.04 7.38 7.49 2d9pA12 PHE 337 HZ 0.21 0.01 -0.06 -0.04 7.32 7.44 2d9pA12 VAL 338 H 0.23 0.58 0.29 -0.55 8.24 8.79 2d9pA12 VAL 338 HA 0.02 0.21 1.14 -0.75 4.13 4.75 2d9pA12 VAL 338 HB 0.22 -0.00 -0.00 -0.04 2.12 2.30 2d9pA12 VAL 338 HG13 -0.13 0.00 -0.10 -0.04 0.97 0.70 2d9pA12 VAL 338 HG23 -0.37 -0.03 -0.44 -0.04 0.95 0.07 2d9pA12 CYS 339 H 0.04 0.55 0.31 -0.55 8.50 8.85 2d9pA12 CYS 339 HA 0.24 0.26 0.95 -0.75 4.58 5.28 2d9pA12 CYS 339 HB2 0.08 0.02 0.03 -0.04 2.97 3.06 2d9pA12 CYS 339 HB3 0.04 -0.32 0.16 -0.04 2.97 2.81 2d9pA12 PHE 340 H 0.31 0.19 0.11 -0.55 8.34 8.39 2d9pA12 PHE 340 HA 0.08 0.35 1.00 -0.75 4.62 5.30 2d9pA12 PHE 340 HB2 0.08 0.06 0.01 -0.04 3.15 3.25 2d9pA12 PHE 340 HB3 0.07 -0.20 0.09 -0.04 3.06 2.99 2d9pA12 PHE 340 HD2 0.13 -0.10 -0.37 -0.04 7.28 6.90 2d9pA12 PHE 340 HE2 0.34 -0.02 -0.17 -0.04 7.38 7.50 2d9pA12 PHE 340 HZ 0.43 0.02 -0.10 -0.04 7.32 7.63 2d9pA12 SER 341 H 0.23 0.29 0.23 -0.55 8.46 8.66 2d9pA12 SER 341 HA 0.08 0.10 0.53 -0.75 4.49 4.45 2d9pA12 SER 341 HB2 0.06 0.02 0.06 -0.04 3.95 4.04 2d9pA12 SER 341 HB3 0.06 0.03 0.09 -0.04 3.93 4.08 2d9pA12 SER 342 H 0.17 0.10 0.03 -0.55 8.46 8.22 2d9pA12 SER 342 HA 0.07 0.26 0.72 -0.75 4.49 4.78 2d9pA12 SER 342 HB2 0.05 0.13 -0.09 -0.04 3.95 4.00 2d9pA12 SER 342 HB3 0.07 -0.08 0.02 -0.04 3.93 3.89 2d9pA12 PRO 343 HA 0.01 0.36 0.34 -0.51 4.44 4.64 2d9pA12 PRO 343 HB2 0.02 -0.04 0.16 -0.04 2.28 2.37 2d9pA12 PRO 343 HB3 0.02 0.06 0.16 -0.04 2.02 2.22 2d9pA12 PRO 343 HG2 0.03 0.10 0.09 -0.04 2.03 2.21 2d9pA12 PRO 343 HG3 0.04 -0.04 -0.11 -0.04 2.03 1.88 2d9pA12 PRO 343 HD2 0.03 0.11 0.18 -0.04 3.68 3.97 2d9pA12 PRO 343 HD3 0.05 0.21 0.08 -0.04 3.65 3.94 2d9pA12 GLU 344 H 0.01 0.13 -0.07 -0.55 8.60 8.12 2d9pA12 GLU 344 HA -0.03 0.08 0.36 -0.75 4.29 3.95 2d9pA12 GLU 344 HB2 0.01 -0.10 0.08 -0.04 2.09 2.04 2d9pA12 GLU 344 HB3 -0.00 0.09 0.01 -0.04 1.99 2.04 2d9pA12 GLU 344 HG2 -0.00 0.06 0.04 -0.04 2.34 2.40 2d9pA12 GLU 344 HG3 0.01 -0.04 0.08 -0.04 2.34 2.35 2d9pA12 GLU 345 H 0.01 0.05 -0.16 -0.55 8.60 7.95 2d9pA12 GLU 345 HA -0.01 0.07 0.32 -0.75 4.29 3.92 2d9pA12 GLU 345 HB2 0.12 -0.00 0.11 -0.04 2.09 2.28 2d9pA12 GLU 345 HB3 0.20 0.04 -0.10 -0.04 1.99 2.09 2d9pA12 GLU 345 HG2 0.13 -0.09 0.12 -0.04 2.34 2.45 2d9pA12 GLU 345 HG3 0.10 0.22 0.11 -0.04 2.34 2.73 2d9pA12 ALA 346 H -0.15 0.35 -0.31 -0.55 8.40 7.74 2d9pA12 ALA 346 HA -1.27 -0.02 0.34 -0.75 4.34 2.64 2d9pA12 ALA 346 HB3 -0.20 0.02 0.08 -0.04 1.41 1.26 2d9pA12 THR 347 H -0.15 0.68 0.02 -0.55 8.28 8.28 2d9pA12 THR 347 HA -0.13 -0.04 0.36 -0.75 4.39 3.82 2d9pA12 THR 347 HB -0.09 0.09 0.22 -0.04 4.32 4.49 2d9pA12 THR 347 HG23 -0.08 -0.02 -0.07 -0.04 1.22 1.00 2d9pA12 LYS 348 H -0.16 0.41 -0.05 -0.55 8.42 8.06 2d9pA12 LYS 348 HA -0.17 -0.02 0.35 -0.75 4.32 3.73 2d9pA12 LYS 348 HB2 -0.10 -0.02 0.10 -0.04 1.87 1.81 2d9pA12 LYS 348 HB3 -0.17 0.11 0.08 -0.04 1.79 1.77 2d9pA12 LYS 348 HG2 -0.17 -0.01 -0.06 -0.04 1.46 1.17 2d9pA12 LYS 348 HG3 -0.08 -0.04 0.04 -0.04 1.46 1.35 2d9pA12 LYS 348 HD2 0.02 -0.02 0.00 -0.04 1.69 1.65 2d9pA12 LYS 348 HD3 0.02 -0.01 0.02 -0.04 1.68 1.66 2d9pA12 LYS 348 HE2 0.20 0.02 -0.03 -0.04 2.99 3.14 2d9pA12 LYS 348 HE3 0.18 -0.02 -0.07 -0.04 2.99 3.05 2d9pA12 ALA 349 H -0.44 0.43 -0.26 -0.55 8.40 7.59 2d9pA12 ALA 349 HA -1.49 0.02 0.30 -0.75 4.34 2.41 2d9pA12 ALA 349 HB3 -0.53 0.03 0.05 -0.04 1.41 0.92 2d9pA12 VAL 350 H -0.33 0.68 -0.09 -0.55 8.24 7.94 2d9pA12 VAL 350 HA -0.15 -0.12 0.23 -0.75 4.13 3.34 2d9pA12 VAL 350 HB -0.15 0.24 0.16 -0.04 2.12 2.32 2d9pA12 VAL 350 HG13 -0.09 -0.05 -0.26 -0.04 0.97 0.53 2d9pA12 VAL 350 HG23 -0.09 -0.05 -0.11 -0.04 0.95 0.66 2d9pA12 THR 351 H -0.23 0.40 -0.29 -0.55 8.28 7.61 2d9pA12 THR 351 HA -0.16 0.12 0.71 -0.75 4.39 4.30 2d9pA12 THR 351 HB -0.16 0.02 0.20 -0.04 4.32 4.34 2d9pA12 THR 351 HG23 -0.10 0.00 -0.10 -0.04 1.22 0.98 2d9pA12 GLU 352 H -0.28 0.60 0.22 -0.55 8.60 8.59 2d9pA12 GLU 352 HA -0.13 -0.05 0.31 -0.75 4.29 3.67 2d9pA12 GLU 352 HB2 -0.68 0.10 -0.02 -0.04 2.09 1.44 2d9pA12 GLU 352 HB3 -0.23 -0.03 -0.04 -0.04 1.99 1.65 2d9pA12 GLU 352 HG2 -0.14 -0.03 0.08 -0.04 2.34 2.20 2d9pA12 GLU 352 HG3 -0.10 -0.06 -0.05 -0.04 2.34 2.09 2d9pA12 MET 353 H -0.33 0.36 -0.98 -0.55 8.47 6.97 2d9pA12 MET 353 HA -0.09 0.07 0.83 -0.75 4.52 4.58 2d9pA12 MET 353 HB2 -0.35 0.15 -0.04 -0.04 2.15 1.87 2d9pA12 MET 353 HB3 -0.18 -0.15 -0.08 -0.04 2.03 1.57 2d9pA12 MET 353 HG2 -0.65 -0.04 -0.11 -0.04 2.63 1.78 2d9pA12 MET 353 HG3 -0.92 -0.10 -0.09 -0.04 2.56 1.41 2d9pA12 MET 353 HE3 0.07 -0.06 -0.03 -0.04 2.10 2.04 2d9pA12 ASN 354 H -0.19 0.33 0.07 -0.55 8.53 8.19 2d9pA12 ASN 354 HA -0.13 0.04 0.72 -0.75 4.76 4.64 2d9pA12 ASN 354 HB2 -0.23 0.06 0.45 -0.04 2.88 3.11 2d9pA12 ASN 354 HB3 -0.19 -0.04 0.53 -0.04 2.79 3.05 2d9pA12 ASN 354 HD21 -0.72 -0.24 0.22 -0.04 7.03 6.25 2d9pA12 ASN 354 HD22 -1.25 -0.09 0.03 -0.04 7.74 6.39 2d9pA12 GLY 355 H -0.04 0.59 0.40 -0.55 8.43 8.84 2d9pA12 GLY 355 HA2 0.00 -0.09 0.33 -0.51 4.01 3.73 2d9pA12 GLY 355 HA3 -0.04 0.16 0.85 -0.51 4.01 4.48 2d9pA12 ARG 356 H -0.03 0.69 -0.02 -0.55 8.46 8.56 2d9pA12 ARG 356 HA 0.00 0.04 0.69 -0.75 4.34 4.32 2d9pA12 ARG 356 HB2 -0.01 0.16 0.06 -0.04 1.90 2.07 2d9pA12 ARG 356 HB3 0.01 -0.01 0.15 -0.04 1.80 1.91 2d9pA12 ARG 356 HG2 0.02 -0.04 0.13 -0.04 1.67 1.73 2d9pA12 ARG 356 HG3 0.02 -0.04 0.08 -0.04 1.67 1.69 2d9pA12 ARG 356 HD2 0.05 0.12 0.08 -0.04 3.22 3.43 2d9pA12 ARG 356 HD3 0.04 -0.02 -0.03 -0.04 3.22 3.17 2d9pA12 ILE 357 H 0.02 0.15 0.18 -0.55 8.25 8.05 2d9pA12 ILE 357 HA 0.03 0.08 0.71 -0.75 4.18 4.25 2d9pA12 ILE 357 HB 0.02 0.02 -0.03 -0.04 1.89 1.86 2d9pA12 ILE 357 HG12 0.02 0.03 -0.07 -0.04 1.49 1.43 2d9pA12 ILE 357 HG13 0.01 0.01 -0.05 -0.04 1.21 1.14 2d9pA12 ILE 357 HG23 0.02 0.00 -0.37 -0.04 0.93 0.54 2d9pA12 ILE 357 HD13 0.02 0.02 -0.21 -0.04 0.88 0.66 2d9pA12 VAL 358 H 0.03 0.05 0.05 -0.55 8.24 7.82 2d9pA12 VAL 358 HA 0.03 0.26 0.88 -0.75 4.13 4.54 2d9pA12 VAL 358 HB 0.04 -0.15 0.10 -0.04 2.12 2.07 2d9pA12 VAL 358 HG13 0.04 -0.01 -0.07 -0.04 0.97 0.89 2d9pA12 VAL 358 HG23 0.07 0.08 -0.22 -0.04 0.95 0.84 2d9pA12 ALA 359 H 0.03 0.03 0.14 -0.55 8.40 8.05 2d9pA12 ALA 359 HA 0.01 0.29 0.95 -0.75 4.34 4.84 2d9pA12 ALA 359 HB3 0.01 -0.04 0.10 -0.04 1.41 1.44 2d9pA12 THR 360 H 0.02 -0.06 0.23 -0.55 8.28 7.91 2d9pA12 THR 360 HA 0.01 0.28 0.90 -0.75 4.39 4.84 2d9pA12 THR 360 HB 0.01 0.06 -0.03 -0.04 4.32 4.31 2d9pA12 THR 360 HG23 0.01 -0.03 0.11 -0.04 1.22 1.27 2d9pA12 LYS 361 H 0.02 -0.12 0.24 -0.55 8.42 8.01 2d9pA12 LYS 361 HA 0.02 0.27 0.87 -0.75 4.32 4.73 2d9pA12 LYS 361 HB2 0.02 -0.04 0.07 -0.04 1.87 1.88 2d9pA12 LYS 361 HB3 0.03 0.16 0.10 -0.04 1.79 2.04 2d9pA12 LYS 361 HG2 0.01 0.09 -0.00 -0.04 1.46 1.52 2d9pA12 LYS 361 HG3 0.01 -0.15 -0.12 -0.04 1.46 1.17 2d9pA12 LYS 361 HD2 0.01 -0.16 -0.02 -0.04 1.69 1.48 2d9pA12 LYS 361 HD3 0.02 0.07 -0.06 -0.04 1.68 1.67 2d9pA12 LYS 361 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2d9pA12 LYS 361 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.93 2d9pA12 PRO 362 HA 0.04 0.14 0.42 -0.51 4.44 4.52 2d9pA12 PRO 362 HB2 0.05 0.04 -0.14 -0.04 2.28 2.19 2d9pA12 PRO 362 HB3 0.03 0.07 -0.10 -0.04 2.02 1.98 2d9pA12 PRO 362 HG2 0.07 0.01 0.10 -0.04 2.03 2.17 2d9pA12 PRO 362 HG3 0.04 0.05 0.07 -0.04 2.03 2.14 2d9pA12 PRO 362 HD2 0.03 0.05 0.23 -0.04 3.68 3.95 2d9pA12 PRO 362 HD3 0.03 0.17 0.22 -0.04 3.65 4.02 2d9pA12 LEU 363 H 0.04 0.52 0.33 -0.55 8.37 8.72 2d9pA12 LEU 363 HA 0.07 0.14 0.49 -0.75 4.35 4.29 2d9pA12 LEU 363 HB2 0.05 0.19 0.18 -0.04 1.64 2.03 2d9pA12 LEU 363 HB3 0.10 -0.07 -0.11 -0.04 1.64 1.51 2d9pA12 LEU 363 HG 0.07 -0.04 0.07 -0.04 1.64 1.69 2d9pA12 LEU 363 HD13 0.16 0.00 -0.07 -0.04 0.93 0.98 2d9pA12 LEU 363 HD23 0.08 -0.00 -0.14 -0.04 0.89 0.79 2d9pA12 TYR 364 H 0.13 0.63 0.28 -0.55 8.29 8.78 2d9pA12 TYR 364 HA -0.01 0.12 0.91 -0.75 4.56 4.83 2d9pA12 TYR 364 HB2 -0.00 0.08 0.03 -0.04 3.06 3.12 2d9pA12 TYR 364 HB3 -0.03 -0.14 0.18 -0.04 2.98 2.95 2d9pA12 TYR 364 HD2 0.02 -0.01 -0.10 -0.04 7.15 7.02 2d9pA12 TYR 364 HE2 0.05 -0.02 -0.06 -0.04 6.85 6.78 2d9pA12 VAL 365 H -0.16 0.25 0.16 -0.55 8.24 7.93 2d9pA12 VAL 365 HA 0.00 0.19 0.82 -0.75 4.13 4.39 2d9pA12 VAL 365 HB -0.10 0.34 0.18 -0.04 2.12 2.50 2d9pA12 VAL 365 HG13 0.10 -0.04 -0.18 -0.04 0.97 0.81 2d9pA12 VAL 365 HG23 0.02 -0.02 -0.27 -0.04 0.95 0.64 2d9pA12 ALA 366 H 0.11 0.33 0.24 -0.55 8.40 8.53 2d9pA12 ALA 366 HA 0.01 0.05 0.58 -0.75 4.34 4.22 2d9pA12 ALA 366 HB3 0.19 0.04 -0.06 -0.04 1.41 1.54 2d9pA12 LEU 367 H 0.04 0.11 0.14 -0.55 8.37 8.13 2d9pA12 LEU 367 HA 0.09 0.08 0.46 -0.75 4.35 4.23 2d9pA12 LEU 367 HB2 0.03 -0.02 0.07 -0.04 1.64 1.68 2d9pA12 LEU 367 HB3 0.05 0.05 0.07 -0.04 1.64 1.77 2d9pA12 LEU 367 HG -0.00 -0.03 0.10 -0.04 1.64 1.67 2d9pA12 LEU 367 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 2d9pA12 LEU 367 HD23 -0.00 0.02 -0.04 -0.04 0.89 0.82 2d9pA12 ALA 368 H 0.12 0.39 0.26 -0.55 8.40 8.62 2d9pA12 ALA 368 HA 0.08 0.21 0.83 -0.75 4.34 4.70 2d9pA12 ALA 368 HB3 0.21 -0.01 -0.16 -0.04 1.41 1.42 2d9pA12 GLN 369 H 0.03 0.21 0.09 -0.55 8.47 8.25 2d9pA12 GLN 369 HA 0.03 0.16 0.99 -0.75 4.36 4.79 2d9pA12 GLN 369 HB2 0.00 -0.00 0.12 -0.04 2.15 2.23 2d9pA12 GLN 369 HB3 0.02 0.01 -0.02 -0.04 2.02 1.99 2d9pA12 GLN 369 HG2 0.04 0.04 -0.08 -0.04 2.40 2.36 2d9pA12 GLN 369 HG3 0.03 -0.04 -0.40 -0.04 2.39 1.93 2d9pA12 GLN 369 HE21 0.04 0.00 -0.04 -0.04 6.97 6.93 2d9pA12 GLN 369 HE22 0.02 -0.00 -0.04 -0.04 7.69 7.63 2d9pA12 ARG 370 H 0.01 0.27 0.16 -0.55 8.46 8.34 2d9pA12 ARG 370 HA -0.05 0.16 0.74 -0.75 4.34 4.44 2d9pA12 ARG 370 HB2 -0.11 0.06 -0.24 -0.04 1.90 1.57 2d9pA12 ARG 370 HB3 -0.03 -0.05 -0.04 -0.04 1.80 1.63 2d9pA12 ARG 370 HG2 -0.06 0.00 -0.14 -0.04 1.67 1.43 2d9pA12 ARG 370 HG3 -0.12 0.05 0.02 -0.04 1.67 1.57 2d9pA12 ARG 370 HD2 -0.14 -0.01 -0.10 -0.04 3.22 2.92 2d9pA12 ARG 370 HD3 -0.05 -0.02 -0.12 -0.04 3.22 2.98 2d9pA12 LYS 371 H -0.03 0.28 0.14 -0.55 8.42 8.25 2d9pA12 LYS 371 HA -0.01 0.05 0.46 -0.75 4.32 4.06 2d9pA12 LYS 371 HB2 -0.00 0.19 0.04 -0.04 1.87 2.05 2d9pA12 LYS 371 HB3 -0.01 -0.02 -0.13 -0.04 1.79 1.59 2d9pA12 LYS 371 HG2 -0.01 -0.01 -0.26 -0.04 1.46 1.14 2d9pA12 LYS 371 HG3 -0.01 0.01 0.04 -0.04 1.46 1.46 2d9pA12 LYS 371 HD2 -0.01 0.00 -0.03 -0.04 1.69 1.61 2d9pA12 LYS 371 HD3 -0.00 0.02 -0.04 -0.04 1.68 1.61 2d9pA12 LYS 371 HE2 -0.01 -0.01 -0.12 -0.04 2.99 2.81 2d9pA12 LYS 371 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 2d9pA12 GLU 372 H -0.01 0.19 0.03 -0.55 8.60 8.27 2d9pA12 GLU 372 HA -0.01 0.08 0.53 -0.75 4.29 4.14 2d9pA12 GLU 372 HB2 -0.02 0.15 -0.04 -0.04 2.09 2.14 2d9pA12 GLU 372 HB3 -0.01 -0.04 -0.01 -0.04 1.99 1.88 2d9pA12 GLU 372 HG2 -0.01 -0.02 -0.17 -0.04 2.34 2.11 2d9pA12 GLU 372 HG3 -0.01 0.02 -0.10 -0.04 2.34 2.21 2d9pA12 GLU 373 H -0.01 0.23 0.10 -0.55 8.60 8.38 2d9pA12 GLU 373 HA -0.00 0.18 0.95 -0.75 4.29 4.66 2d9pA12 GLU 373 HB2 -0.01 -0.02 0.09 -0.04 2.09 2.12 2d9pA12 GLU 373 HB3 -0.00 0.02 -0.01 -0.04 1.99 1.95 2d9pA12 GLU 373 HG2 -0.00 0.06 0.03 -0.04 2.34 2.38 2d9pA12 GLU 373 HG3 -0.01 -0.10 -0.32 -0.04 2.34 1.87 2d9pA12 ARG 374 H -0.00 0.27 0.12 -0.55 8.46 8.30 2d9pA12 ARG 374 HA -0.00 0.02 0.47 -0.75 4.34 4.07 2d9pA12 ARG 374 HB2 -0.00 0.06 0.08 -0.04 1.90 2.00 2d9pA12 ARG 374 HB3 -0.00 0.17 -0.06 -0.04 1.80 1.87 2d9pA12 ARG 374 HG2 -0.00 -0.09 -0.14 -0.04 1.67 1.39 2d9pA12 ARG 374 HG3 -0.00 0.07 -0.20 -0.04 1.67 1.50 2d9pA12 ARG 374 HD2 -0.00 0.01 -0.17 -0.04 3.22 3.02 2d9pA12 ARG 374 HD3 -0.00 -0.02 -0.13 -0.04 3.22 3.02 2d9pA12 GLN 375 H -0.00 0.11 0.14 -0.55 8.47 8.18 2d9pA12 GLN 375 HA -0.00 0.16 0.78 -0.75 4.36 4.54 2d9pA12 GLN 375 HB2 -0.00 0.04 0.15 -0.04 2.15 2.30 2d9pA12 GLN 375 HB3 -0.00 -0.01 0.07 -0.04 2.02 2.03 2d9pA12 GLN 375 HG2 -0.00 -0.04 0.05 -0.04 2.40 2.37 2d9pA12 GLN 375 HG3 -0.00 0.00 -0.13 -0.04 2.39 2.22 2d9pA12 GLN 375 HE21 -0.00 0.04 -0.27 -0.04 6.97 6.70 2d9pA12 GLN 375 HE22 -0.00 -0.02 -0.03 -0.04 7.69 7.59 2d9pA12 SER 376 H -0.00 0.13 0.18 -0.55 8.46 8.22 2d9pA12 SER 376 HA -0.00 0.20 0.85 -0.75 4.49 4.79 2d9pA12 SER 376 HB2 -0.00 0.04 -0.00 -0.04 3.95 3.94 2d9pA12 SER 376 HB3 -0.00 -0.00 0.05 -0.04 3.93 3.93 2d9pA12 GLY 377 H -0.00 0.19 0.05 -0.55 8.43 8.13 2d9pA12 GLY 377 HA2 -0.00 0.23 0.95 -0.51 4.01 4.68 2d9pA12 GLY 377 HA3 -0.00 0.05 0.34 -0.51 4.01 3.88 2d9pA12 PRO 378 HA -0.00 0.11 0.39 -0.51 4.44 4.43 2d9pA12 PRO 378 HB2 -0.00 0.02 0.13 -0.04 2.28 2.39 2d9pA12 PRO 378 HB3 -0.00 0.02 0.07 -0.04 2.02 2.06 2d9pA12 PRO 378 HG2 -0.00 0.04 -0.04 -0.04 2.03 1.99 2d9pA12 PRO 378 HG3 -0.00 0.04 0.01 -0.04 2.03 2.04 2d9pA12 PRO 378 HD2 -0.00 0.14 0.14 -0.04 3.68 3.92 2d9pA12 PRO 378 HD3 -0.00 0.13 -0.16 -0.04 3.65 3.58 2d9pA12 SER 379 H -0.00 0.02 -0.93 -0.55 8.46 7.00 2d9pA12 SER 379 HA -0.00 0.04 0.52 -0.75 4.49 4.30 2d9pA12 SER 379 HB2 -0.00 -0.05 0.04 -0.04 3.95 3.90 2d9pA12 SER 379 HB3 -0.00 0.00 0.12 -0.04 3.93 4.01 2d9pA12 SER 380 H -0.00 0.19 0.24 -0.55 8.46 8.35 2d9pA12 SER 380 HA -0.00 0.02 0.30 -0.75 4.49 4.05 2d9pA12 SER 380 HB2 -0.00 0.05 0.15 -0.04 3.95 4.11 2d9pA12 SER 380 HB3 -0.00 0.03 -0.01 -0.04 3.93 3.90 2d9pA12 GLY 381 H 0.00 0.06 0.07 -0.55 8.43 8.01 2d9pA12 GLY 381 HA2 -0.00 0.22 0.58 -0.51 4.01 4.29 2d9pA12 GLY 381 HA3 -0.00 0.08 0.16 -0.51 4.01 3.73