============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 8 0.840 32.977 28.666 78.764 -99.200 -91.000 TYR 13 0.840 26.438 23.639 93.309 -99.200 -91.000 TYR 17 0.840 30.839 30.529 86.749 -99.200 -91.000 PHE 24 1.000 17.207 29.024 73.641 -99.200 -91.000 PHE 38 1.000 24.210 19.596 88.807 -99.200 -91.000 TYR 55 0.840 21.734 33.640 77.054 -99.200 -91.000 HIS 64 0.900 21.437 17.925 78.482 -99.200 -91.000 TRP 66 1.040 22.364 22.713 81.818 -99.200 -91.000 TRP6 66 1.020 20.308 21.874 82.631 -99.200 -91.000 TYR 69 0.840 14.723 32.025 81.886 -99.200 -91.000 TYR 78 0.840 20.237 27.501 87.458 -99.200 -91.000 TRP 84 1.040 29.939 19.943 77.110 -99.200 -91.000 TRP6 84 1.020 30.222 19.749 79.452 -99.200 -91.000 TRP 95 1.040 17.848 20.975 71.811 -99.200 -91.000 TRP6 95 1.020 18.206 20.304 74.053 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r77A1 ASP 264 HA -0.02 -0.02 0.13 -0.75 4.63 3.98 1r77A1 ASP 264 HB2 0.00 0.02 0.03 -0.04 2.71 2.72 1r77A1 ASP 264 HB3 0.00 -0.02 0.11 -0.04 2.70 2.75 1r77A1 ASP 265 H -0.03 0.26 0.08 -0.55 8.40 8.17 1r77A1 ASP 265 HA 0.04 0.08 0.39 -0.75 4.63 4.39 1r77A1 ASP 265 HB2 0.02 0.06 0.09 -0.04 2.71 2.85 1r77A1 ASP 265 HB3 0.03 0.01 -0.02 -0.04 2.70 2.69 1r77A1 ASP 266 H -0.10 0.11 -0.34 -0.55 8.40 7.52 1r77A1 ASP 266 HA 0.18 0.29 0.48 -0.75 4.63 4.82 1r77A1 ASP 266 HB2 -0.04 0.03 0.12 -0.04 2.71 2.79 1r77A1 ASP 266 HB3 -0.35 -0.03 0.03 -0.04 2.70 2.30 1r77A1 LYS 267 H 0.02 0.47 -0.60 -0.55 8.42 7.75 1r77A1 LYS 267 HA 0.02 0.10 0.64 -0.75 4.32 4.32 1r77A1 LYS 267 HB2 0.01 0.21 0.08 -0.04 1.87 2.13 1r77A1 LYS 267 HB3 0.01 -0.05 0.06 -0.04 1.79 1.77 1r77A1 LYS 267 HG2 0.00 -0.02 -0.03 -0.04 1.46 1.38 1r77A1 LYS 267 HG3 -0.00 -0.08 -0.04 -0.04 1.46 1.29 1r77A1 LYS 267 HD2 0.00 0.04 0.03 -0.04 1.69 1.72 1r77A1 LYS 267 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 1r77A1 LYS 267 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 1r77A1 LYS 267 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1r77A1 VAL 268 H 0.05 0.28 -0.11 -0.55 8.24 7.91 1r77A1 VAL 268 HA 0.02 0.21 0.97 -0.75 4.13 4.58 1r77A1 VAL 268 HB 0.02 -0.04 0.05 -0.04 2.12 2.11 1r77A1 VAL 268 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.80 1r77A1 VAL 268 HG23 0.04 -0.00 0.02 -0.04 0.95 0.96 1r77A1 LYS 269 H 0.09 0.45 0.19 -0.55 8.42 8.60 1r77A1 LYS 269 HA -0.00 0.15 0.92 -0.75 4.32 4.64 1r77A1 LYS 269 HB2 0.11 -0.00 -0.08 -0.04 1.87 1.85 1r77A1 LYS 269 HB3 -0.11 0.01 -0.04 -0.04 1.79 1.61 1r77A1 LYS 269 HG2 0.04 -0.07 -0.28 -0.04 1.46 1.11 1r77A1 LYS 269 HG3 0.02 -0.05 -0.10 -0.04 1.46 1.30 1r77A1 LYS 269 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 1r77A1 LYS 269 HD3 -0.00 0.18 -0.01 -0.04 1.68 1.81 1r77A1 LYS 269 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1r77A1 LYS 269 HE3 0.01 -0.00 -0.10 -0.04 2.99 2.86 1r77A1 LEU 270 H -0.06 0.12 0.12 -0.55 8.37 8.01 1r77A1 LEU 270 HA 0.02 0.13 0.59 -0.75 4.35 4.34 1r77A1 LEU 270 HB2 -0.03 0.02 0.08 -0.04 1.64 1.67 1r77A1 LEU 270 HB3 -0.08 -0.05 0.19 -0.04 1.64 1.66 1r77A1 LEU 270 HG -0.10 0.01 -0.35 -0.04 1.64 1.16 1r77A1 LEU 270 HD13 -0.02 -0.00 0.03 -0.04 0.93 0.90 1r77A1 LEU 270 HD23 -0.05 -0.02 -0.01 -0.04 0.89 0.77 1r77A1 TYR 271 H 0.12 0.22 0.26 -0.55 8.29 8.34 1r77A1 TYR 271 HA -0.18 0.34 1.02 -0.75 4.56 4.98 1r77A1 TYR 271 HB2 -0.07 -0.02 0.07 -0.04 3.06 3.00 1r77A1 TYR 271 HB3 -0.11 0.00 -0.03 -0.04 2.98 2.80 1r77A1 TYR 271 HD2 -0.09 0.09 -0.32 -0.04 7.15 6.80 1r77A1 TYR 271 HE2 -0.10 0.01 -0.34 -0.04 6.85 6.38 1r77A1 LYS 272 H -0.37 0.61 0.43 -0.55 8.42 8.53 1r77A1 LYS 272 HA -0.08 0.16 0.85 -0.75 4.32 4.49 1r77A1 LYS 272 HB2 -0.92 -0.00 0.03 -0.04 1.87 0.93 1r77A1 LYS 272 HB3 -0.14 0.01 0.10 -0.04 1.79 1.71 1r77A1 LYS 272 HG2 -0.10 0.07 -0.01 -0.04 1.46 1.38 1r77A1 LYS 272 HG3 -0.23 -0.01 -0.31 -0.04 1.46 0.86 1r77A1 LYS 272 HD2 -0.02 -0.00 -0.00 -0.04 1.69 1.62 1r77A1 LYS 272 HD3 -0.05 -0.00 -0.03 -0.04 1.68 1.55 1r77A1 LYS 272 HE2 -0.24 -0.01 -0.07 -0.04 2.99 2.63 1r77A1 LYS 272 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.93 1r77A1 THR 273 H 0.04 0.22 0.20 -0.55 8.28 8.19 1r77A1 THR 273 HA 0.18 0.40 1.02 -0.75 4.39 5.23 1r77A1 THR 273 HB 0.07 -0.03 0.08 -0.04 4.32 4.40 1r77A1 THR 273 HG23 0.09 0.05 -0.15 -0.04 1.22 1.17 1r77A1 ASN 274 H 0.21 0.38 0.21 -0.55 8.53 8.78 1r77A1 ASN 274 HA 0.11 0.29 0.98 -0.75 4.76 5.39 1r77A1 ASN 274 HB2 -0.02 -0.06 0.19 -0.04 2.88 2.94 1r77A1 ASN 274 HB3 -0.02 0.09 -0.01 -0.04 2.79 2.81 1r77A1 ASN 274 HD21 0.10 0.03 -0.04 -0.04 7.03 7.08 1r77A1 ASN 274 HD22 -0.11 0.08 -0.03 -0.04 7.74 7.63 1r77A1 LYS 275 H -0.09 0.19 0.16 -0.55 8.42 8.12 1r77A1 LYS 275 HA -0.08 0.14 0.39 -0.75 4.32 4.00 1r77A1 LYS 275 HB2 -0.28 0.06 0.08 -0.04 1.87 1.68 1r77A1 LYS 275 HB3 -0.16 0.03 0.14 -0.04 1.79 1.76 1r77A1 LYS 275 HG2 -0.36 -0.11 0.12 -0.04 1.46 1.07 1r77A1 LYS 275 HG3 -1.20 0.04 -0.10 -0.04 1.46 0.17 1r77A1 LYS 275 HD2 -0.29 0.03 0.00 -0.04 1.69 1.38 1r77A1 LYS 275 HD3 -0.17 0.01 0.04 -0.04 1.68 1.52 1r77A1 LYS 275 HE2 -0.10 -0.02 0.01 -0.04 2.99 2.84 1r77A1 LYS 275 HE3 -0.28 0.02 -0.01 -0.04 2.99 2.67 1r77A1 TYR 276 H -0.03 -0.00 -0.33 -0.55 8.29 7.38 1r77A1 TYR 276 HA 0.06 0.20 0.59 -0.75 4.56 4.66 1r77A1 TYR 276 HB2 0.06 -0.08 -0.00 -0.04 3.06 2.99 1r77A1 TYR 276 HB3 0.28 0.05 0.08 -0.04 2.98 3.35 1r77A1 TYR 276 HD2 -0.03 0.00 -0.02 -0.04 7.15 7.06 1r77A1 TYR 276 HE2 -0.06 0.03 -0.04 -0.04 6.85 6.74 1r77A1 GLY 277 H 0.09 0.54 -0.35 -0.55 8.43 8.17 1r77A1 GLY 277 HA2 0.10 0.07 0.27 -0.51 4.01 3.94 1r77A1 GLY 277 HA3 0.14 0.10 0.52 -0.51 4.01 4.25 1r77A1 THR 278 H 0.16 -0.13 -0.27 -0.55 8.28 7.49 1r77A1 THR 278 HA 0.07 0.26 0.66 -0.75 4.39 4.62 1r77A1 THR 278 HB 0.06 -0.15 0.00 -0.04 4.32 4.19 1r77A1 THR 278 HG23 -0.04 0.03 -0.29 -0.04 1.22 0.88 1r77A1 LEU 279 H 0.02 0.49 0.38 -0.55 8.37 8.71 1r77A1 LEU 279 HA 0.14 0.30 0.88 -0.75 4.35 4.91 1r77A1 LEU 279 HB2 -0.14 -0.06 0.28 -0.04 1.64 1.67 1r77A1 LEU 279 HB3 0.02 0.01 0.04 -0.04 1.64 1.67 1r77A1 LEU 279 HG 0.08 0.06 0.02 -0.04 1.64 1.76 1r77A1 LEU 279 HD13 -0.04 -0.01 0.01 -0.04 0.93 0.85 1r77A1 LEU 279 HD23 0.03 0.01 -0.09 -0.04 0.89 0.80 1r77A1 TYR 280 H 0.06 0.66 0.40 -0.55 8.29 8.86 1r77A1 TYR 280 HA 0.01 0.32 1.18 -0.75 4.56 5.31 1r77A1 TYR 280 HB2 -0.02 0.04 0.04 -0.04 3.06 3.08 1r77A1 TYR 280 HB3 0.00 -0.08 -0.27 -0.04 2.98 2.60 1r77A1 TYR 280 HD2 0.01 0.08 -0.21 -0.04 7.15 7.00 1r77A1 TYR 280 HE2 0.01 -0.00 -0.32 -0.04 6.85 6.51 1r77A1 LYS 281 H -0.06 0.61 0.40 -0.55 8.42 8.82 1r77A1 LYS 281 HA -0.35 0.20 0.92 -0.75 4.32 4.33 1r77A1 LYS 281 HB2 -0.44 0.08 0.04 -0.04 1.87 1.51 1r77A1 LYS 281 HB3 -1.29 0.01 -0.16 -0.04 1.79 0.31 1r77A1 LYS 281 HG2 -0.41 0.01 -0.02 -0.04 1.46 1.00 1r77A1 LYS 281 HG3 -0.19 -0.08 -0.21 -0.04 1.46 0.94 1r77A1 LYS 281 HD2 -0.24 0.04 -0.17 -0.04 1.69 1.29 1r77A1 LYS 281 HD3 -0.64 -0.00 -0.20 -0.04 1.68 0.80 1r77A1 LYS 281 HE2 -0.05 -0.02 -0.13 -0.04 2.99 2.74 1r77A1 LYS 281 HE3 -0.04 -0.03 -0.15 -0.04 2.99 2.72 1r77A1 SER 282 H -0.11 0.20 0.18 -0.55 8.46 8.19 1r77A1 SER 282 HA 0.05 0.15 0.77 -0.75 4.49 4.71 1r77A1 SER 282 HB2 0.03 -0.03 0.12 -0.04 3.95 4.03 1r77A1 SER 282 HB3 -0.02 -0.01 0.20 -0.04 3.93 4.05 1r77A1 GLU 283 H 0.07 0.49 0.00 -0.55 8.60 8.61 1r77A1 GLU 283 HA 0.01 0.07 0.55 -0.75 4.29 4.17 1r77A1 GLU 283 HB2 0.02 0.09 -0.33 -0.04 2.09 1.82 1r77A1 GLU 283 HB3 0.16 -0.06 -0.20 -0.04 1.99 1.86 1r77A1 GLU 283 HG2 0.14 -0.04 -0.46 -0.04 2.34 1.95 1r77A1 GLU 283 HG3 0.04 0.03 -0.10 -0.04 2.34 2.27 1r77A1 SER 284 H -0.04 0.18 0.05 -0.55 8.46 8.11 1r77A1 SER 284 HA -0.18 0.47 1.12 -0.75 4.49 5.14 1r77A1 SER 284 HB2 -0.06 -0.05 0.21 -0.04 3.95 4.00 1r77A1 SER 284 HB3 -0.09 0.03 0.09 -0.04 3.93 3.92 1r77A1 ALA 285 H -0.97 0.34 0.15 -0.55 8.40 7.37 1r77A1 ALA 285 HA -0.22 0.15 0.68 -0.75 4.34 4.20 1r77A1 ALA 285 HB3 -0.18 -0.00 -0.06 -0.04 1.41 1.12 1r77A1 SER 286 H -0.09 0.66 0.22 -0.55 8.46 8.70 1r77A1 SER 286 HA -0.06 0.27 1.20 -0.75 4.49 5.15 1r77A1 SER 286 HB2 -0.03 0.02 0.10 -0.04 3.95 4.01 1r77A1 SER 286 HB3 -0.02 0.00 -0.05 -0.04 3.93 3.82 1r77A1 PHE 287 H 0.22 0.63 0.36 -0.55 8.34 8.99 1r77A1 PHE 287 HA 0.10 0.32 1.06 -0.75 4.62 5.35 1r77A1 PHE 287 HB2 0.21 -0.02 -0.12 -0.04 3.15 3.18 1r77A1 PHE 287 HB3 0.11 -0.04 0.07 -0.04 3.06 3.15 1r77A1 PHE 287 HD2 0.02 -0.04 -0.24 -0.04 7.28 6.98 1r77A1 PHE 287 HE2 0.04 -0.03 -0.26 -0.04 7.38 7.09 1r77A1 PHE 287 HZ 0.14 0.15 -0.30 -0.04 7.32 7.27 1r77A1 THR 288 H -0.53 0.71 0.30 -0.55 8.28 8.21 1r77A1 THR 288 HA -0.23 0.34 1.04 -0.75 4.39 4.78 1r77A1 THR 288 HB -0.21 -0.10 0.15 -0.04 4.32 4.12 1r77A1 THR 288 HG23 -0.11 0.04 -0.26 -0.04 1.22 0.84 1r77A1 ALA 289 H -0.19 0.47 0.20 -0.55 8.40 8.34 1r77A1 ALA 289 HA -0.24 0.20 0.66 -0.75 4.34 4.20 1r77A1 ALA 289 HB3 0.15 0.04 0.12 -0.04 1.41 1.67 1r77A1 ASN 290 H 0.06 0.58 0.27 -0.55 8.53 8.90 1r77A1 ASN 290 HA -0.02 0.14 0.89 -0.75 4.76 5.01 1r77A1 ASN 290 HB2 0.01 -0.02 0.14 -0.04 2.88 2.97 1r77A1 ASN 290 HB3 -0.01 -0.01 -0.02 -0.04 2.79 2.71 1r77A1 ASN 290 HD21 0.14 0.05 -0.03 -0.04 7.03 7.15 1r77A1 ASN 290 HD22 0.06 -0.01 -0.03 -0.04 7.74 7.72 1r77A1 THR 291 H 0.04 0.25 -0.01 -0.55 8.28 8.01 1r77A1 THR 291 HA -0.02 0.09 0.55 -0.75 4.39 4.26 1r77A1 THR 291 HB -0.05 0.11 -0.19 -0.04 4.32 4.15 1r77A1 THR 291 HG23 -0.10 0.01 -0.18 -0.04 1.22 0.90 1r77A1 ASP 292 H -0.04 0.15 0.13 -0.55 8.40 8.09 1r77A1 ASP 292 HA 0.01 0.19 0.68 -0.75 4.63 4.76 1r77A1 ASP 292 HB2 -0.04 0.00 0.18 -0.04 2.71 2.82 1r77A1 ASP 292 HB3 -0.01 0.03 -0.05 -0.04 2.70 2.63 1r77A1 ILE 293 H 0.04 0.62 0.30 -0.55 8.25 8.66 1r77A1 ILE 293 HA -0.07 0.17 0.98 -0.75 4.18 4.51 1r77A1 ILE 293 HB 0.12 -0.08 0.11 -0.04 1.89 1.99 1r77A1 ILE 293 HG12 -0.01 0.00 -0.13 -0.04 1.49 1.31 1r77A1 ILE 293 HG13 0.08 0.06 -0.27 -0.04 1.21 1.04 1r77A1 ILE 293 HG23 0.05 0.07 -0.08 -0.04 0.93 0.92 1r77A1 ILE 293 HD13 0.39 0.06 0.03 -0.04 0.88 1.32 1r77A1 ILE 294 H -0.04 0.17 0.19 -0.55 8.25 8.02 1r77A1 ILE 294 HA 0.04 0.14 0.79 -0.75 4.18 4.40 1r77A1 ILE 294 HB -0.00 -0.02 0.20 -0.04 1.89 2.03 1r77A1 ILE 294 HG12 -0.04 -0.02 0.08 -0.04 1.49 1.46 1r77A1 ILE 294 HG13 -0.01 0.01 0.05 -0.04 1.21 1.22 1r77A1 ILE 294 HG23 0.05 0.03 -0.03 -0.04 0.93 0.95 1r77A1 ILE 294 HD13 0.00 -0.00 -0.04 -0.04 0.88 0.80 1r77A1 THR 295 H 0.08 0.38 0.27 -0.55 8.28 8.46 1r77A1 THR 295 HA 0.19 0.30 0.90 -0.75 4.39 5.03 1r77A1 THR 295 HB 0.10 0.02 -0.03 -0.04 4.32 4.37 1r77A1 THR 295 HG23 0.18 0.01 -0.19 -0.04 1.22 1.18 1r77A1 ARG 296 H 0.25 0.63 0.38 -0.55 8.46 9.16 1r77A1 ARG 296 HA 0.11 0.19 1.12 -0.75 4.34 5.00 1r77A1 ARG 296 HB2 0.15 -0.06 0.10 -0.04 1.90 2.04 1r77A1 ARG 296 HB3 0.06 0.13 0.12 -0.04 1.80 2.07 1r77A1 ARG 296 HG2 0.39 -0.06 -0.30 -0.04 1.67 1.65 1r77A1 ARG 296 HG3 0.35 -0.05 -0.19 -0.04 1.67 1.74 1r77A1 ARG 296 HD2 0.12 0.19 -0.10 -0.04 3.22 3.38 1r77A1 ARG 296 HD3 0.12 0.00 -0.10 -0.04 3.22 3.21 1r77A1 LEU 297 H 0.05 0.61 0.18 -0.55 8.37 8.67 1r77A1 LEU 297 HA 0.10 0.19 0.79 -0.75 4.35 4.67 1r77A1 LEU 297 HB2 0.02 0.05 0.04 -0.04 1.64 1.70 1r77A1 LEU 297 HB3 0.02 -0.06 0.10 -0.04 1.64 1.66 1r77A1 LEU 297 HG 0.03 -0.01 -0.34 -0.04 1.64 1.28 1r77A1 LEU 297 HD13 0.01 -0.00 -0.07 -0.04 0.93 0.83 1r77A1 LEU 297 HD23 0.01 0.01 -0.02 -0.04 0.89 0.84 1r77A1 THR 298 H 0.10 0.18 0.12 -0.55 8.28 8.13 1r77A1 THR 298 HA 0.03 -0.00 0.40 -0.75 4.39 4.07 1r77A1 THR 298 HB -0.11 0.17 -0.07 -0.04 4.32 4.28 1r77A1 THR 298 HG23 -0.12 -0.01 -0.09 -0.04 1.22 0.96 1r77A1 GLY 299 H -0.34 0.84 0.04 -0.55 8.43 8.42 1r77A1 GLY 299 HA2 -1.66 0.08 0.35 -0.51 4.01 2.27 1r77A1 GLY 299 HA3 -0.61 0.01 0.23 -0.51 4.01 3.13 1r77A1 PRO 300 HA -2.00 0.14 0.34 -0.51 4.44 2.41 1r77A1 PRO 300 HB2 -2.03 0.06 -0.02 -0.04 2.28 0.24 1r77A1 PRO 300 HB3 -1.02 0.00 -0.11 -0.04 2.02 0.85 1r77A1 PRO 300 HG2 -1.06 0.02 -0.08 -0.04 2.03 0.87 1r77A1 PRO 300 HG3 -0.57 0.01 -0.11 -0.04 2.03 1.32 1r77A1 PRO 300 HD2 -0.75 0.10 0.06 -0.04 3.68 3.05 1r77A1 PRO 300 HD3 -0.98 0.13 -0.00 -0.04 3.65 2.75 1r77A1 PHE 301 H -0.53 0.65 -0.04 -0.55 8.34 7.86 1r77A1 PHE 301 HA -0.07 0.15 0.76 -0.75 4.62 4.70 1r77A1 PHE 301 HB2 -0.22 0.05 -0.03 -0.04 3.15 2.90 1r77A1 PHE 301 HB3 -0.07 -0.11 -0.01 -0.04 3.06 2.83 1r77A1 PHE 301 HD2 -0.23 -0.03 -0.16 -0.04 7.28 6.81 1r77A1 PHE 301 HE2 -0.27 -0.02 -0.06 -0.04 7.38 6.99 1r77A1 PHE 301 HZ -0.02 0.11 -0.02 -0.04 7.32 7.35 1r77A1 ARG 302 H 0.36 0.20 0.11 -0.55 8.46 8.58 1r77A1 ARG 302 HA 0.30 0.16 0.42 -0.75 4.34 4.46 1r77A1 ARG 302 HB2 0.22 -0.04 0.09 -0.04 1.90 2.13 1r77A1 ARG 302 HB3 0.16 0.03 0.07 -0.04 1.80 2.03 1r77A1 ARG 302 HG2 0.14 0.04 0.03 -0.04 1.67 1.84 1r77A1 ARG 302 HG3 0.41 -0.02 0.01 -0.04 1.67 2.04 1r77A1 ARG 302 HD2 0.14 -0.02 0.02 -0.04 3.22 3.32 1r77A1 ARG 302 HD3 0.03 0.02 0.01 -0.04 3.22 3.24 1r77A1 SER 303 H 0.17 -0.07 -0.40 -0.55 8.46 7.62 1r77A1 SER 303 HA 0.06 0.12 0.48 -0.75 4.49 4.40 1r77A1 SER 303 HB2 -0.01 0.02 0.05 -0.04 3.95 3.97 1r77A1 SER 303 HB3 0.05 -0.03 0.03 -0.04 3.93 3.94 1r77A1 MET 304 H 0.07 0.30 -0.40 -0.55 8.47 7.90 1r77A1 MET 304 HA -0.03 0.01 0.44 -0.75 4.52 4.19 1r77A1 MET 304 HB2 0.00 0.14 0.17 -0.04 2.15 2.42 1r77A1 MET 304 HB3 -0.02 0.08 0.18 -0.04 2.03 2.22 1r77A1 MET 304 HG2 -0.00 -0.19 -0.01 -0.04 2.63 2.39 1r77A1 MET 304 HG3 -0.12 0.03 0.11 -0.04 2.56 2.55 1r77A1 MET 304 HE3 -0.27 -0.03 -0.13 -0.04 2.10 1.63 1r77A1 PRO 305 HA 0.02 0.05 0.45 -0.51 4.44 4.45 1r77A1 PRO 305 HB2 0.01 -0.03 0.00 -0.04 2.28 2.22 1r77A1 PRO 305 HB3 0.01 0.04 0.11 -0.04 2.02 2.13 1r77A1 PRO 305 HG2 -0.01 -0.00 0.07 -0.04 2.03 2.05 1r77A1 PRO 305 HG3 -0.00 0.06 0.09 -0.04 2.03 2.13 1r77A1 PRO 305 HD2 -0.02 0.05 0.16 -0.04 3.68 3.83 1r77A1 PRO 305 HD3 -0.02 0.11 0.21 -0.04 3.65 3.91 1r77A1 GLN 306 H 0.03 0.06 0.19 -0.55 8.47 8.21 1r77A1 GLN 306 HA 0.06 0.23 0.68 -0.75 4.36 4.58 1r77A1 GLN 306 HB2 0.04 0.02 0.16 -0.04 2.15 2.33 1r77A1 GLN 306 HB3 0.03 -0.06 0.09 -0.04 2.02 2.04 1r77A1 GLN 306 HG2 0.04 -0.10 -0.02 -0.04 2.40 2.28 1r77A1 GLN 306 HG3 0.05 0.11 0.15 -0.04 2.39 2.67 1r77A1 GLN 306 HE21 0.02 -0.05 -0.07 -0.04 6.97 6.82 1r77A1 GLN 306 HE22 0.03 0.09 -0.08 -0.04 7.69 7.70 1r77A1 SER 307 H 0.06 0.59 0.15 -0.55 8.46 8.72 1r77A1 SER 307 HA 0.02 0.14 0.66 -0.75 4.49 4.56 1r77A1 SER 307 HB2 0.03 0.02 -0.35 -0.04 3.95 3.60 1r77A1 SER 307 HB3 0.05 -0.07 -0.30 -0.04 3.93 3.56 1r77A1 GLY 308 H 0.05 0.25 0.14 -0.55 8.43 8.32 1r77A1 GLY 308 HA2 0.03 0.10 0.27 -0.51 4.01 3.90 1r77A1 GLY 308 HA3 0.04 0.04 0.41 -0.51 4.01 4.00 1r77A1 VAL 309 H 0.05 0.27 0.13 -0.55 8.24 8.13 1r77A1 VAL 309 HA 0.06 0.31 0.95 -0.75 4.13 4.69 1r77A1 VAL 309 HB 0.03 -0.05 0.00 -0.04 2.12 2.06 1r77A1 VAL 309 HG13 0.02 -0.00 -0.40 -0.04 0.97 0.55 1r77A1 VAL 309 HG23 0.02 -0.01 -0.27 -0.04 0.95 0.65 1r77A1 LEU 310 H 0.09 0.70 0.25 -0.55 8.37 8.86 1r77A1 LEU 310 HA 0.10 0.06 0.73 -0.75 4.35 4.48 1r77A1 LEU 310 HB2 0.18 -0.03 0.02 -0.04 1.64 1.77 1r77A1 LEU 310 HB3 0.14 -0.00 0.20 -0.04 1.64 1.94 1r77A1 LEU 310 HG 0.11 0.12 -0.19 -0.04 1.64 1.64 1r77A1 LEU 310 HD13 0.07 -0.02 -0.07 -0.04 0.93 0.87 1r77A1 LEU 310 HD23 0.21 0.01 -0.09 -0.04 0.89 0.98 1r77A1 ARG 311 H 0.05 0.14 0.12 -0.55 8.46 8.22 1r77A1 ARG 311 HA 0.02 -0.01 0.41 -0.75 4.34 4.01 1r77A1 ARG 311 HB2 0.02 0.01 0.08 -0.04 1.90 1.97 1r77A1 ARG 311 HB3 0.02 -0.01 0.05 -0.04 1.80 1.82 1r77A1 ARG 311 HG2 0.01 0.25 -0.09 -0.04 1.67 1.80 1r77A1 ARG 311 HG3 0.01 -0.08 0.05 -0.04 1.67 1.60 1r77A1 ARG 311 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1r77A1 ARG 311 HD3 0.01 -0.03 -0.00 -0.04 3.22 3.15 1r77A1 LYS 312 H 0.01 0.03 -0.02 -0.55 8.42 7.88 1r77A1 LYS 312 HA 0.01 0.08 0.14 -0.75 4.32 3.78 1r77A1 LYS 312 HB2 -0.01 -0.14 -0.20 -0.04 1.87 1.48 1r77A1 LYS 312 HB3 -0.01 -0.03 -0.02 -0.04 1.79 1.70 1r77A1 LYS 312 HG2 -0.01 0.04 -0.34 -0.04 1.46 1.11 1r77A1 LYS 312 HG3 -0.01 -0.09 -0.44 -0.04 1.46 0.88 1r77A1 LYS 312 HD2 -0.01 0.08 -0.08 -0.04 1.69 1.64 1r77A1 LYS 312 HD3 -0.01 -0.03 -0.11 -0.04 1.68 1.49 1r77A1 LYS 312 HE2 -0.01 -0.06 -0.07 -0.04 2.99 2.81 1r77A1 LYS 312 HE3 -0.01 0.00 -0.09 -0.04 2.99 2.85 1r77A1 GLY 313 H -0.03 0.74 0.22 -0.55 8.43 8.81 1r77A1 GLY 313 HA2 -0.04 0.02 0.36 -0.51 4.01 3.84 1r77A1 GLY 313 HA3 -0.02 0.07 0.54 -0.51 4.01 4.09 1r77A1 LEU 314 H -0.01 0.43 -0.28 -0.55 8.37 7.96 1r77A1 LEU 314 HA -0.02 0.09 0.65 -0.75 4.35 4.32 1r77A1 LEU 314 HB2 0.02 0.06 0.05 -0.04 1.64 1.73 1r77A1 LEU 314 HB3 0.01 -0.01 0.01 -0.04 1.64 1.61 1r77A1 LEU 314 HG 0.01 0.09 -0.13 -0.04 1.64 1.57 1r77A1 LEU 314 HD13 0.03 -0.05 0.04 -0.04 0.93 0.91 1r77A1 LEU 314 HD23 0.00 0.01 -0.05 -0.04 0.89 0.80 1r77A1 THR 315 H -0.02 0.17 0.21 -0.55 8.28 8.08 1r77A1 THR 315 HA -0.05 0.36 1.15 -0.75 4.39 5.09 1r77A1 THR 315 HB -0.03 -0.04 0.09 -0.04 4.32 4.29 1r77A1 THR 315 HG23 -0.03 -0.01 -0.25 -0.04 1.22 0.89 1r77A1 ILE 316 H 0.00 0.60 0.34 -0.55 8.25 8.64 1r77A1 ILE 316 HA -0.10 0.19 0.93 -0.75 4.18 4.44 1r77A1 ILE 316 HB -0.75 0.02 -0.03 -0.04 1.89 1.10 1r77A1 ILE 316 HG12 -0.47 -0.02 -0.12 -0.04 1.49 0.84 1r77A1 ILE 316 HG13 0.00 0.13 0.10 -0.04 1.21 1.40 1r77A1 ILE 316 HG23 -0.26 -0.01 -0.20 -0.04 0.93 0.42 1r77A1 ILE 316 HD13 -0.15 -0.02 -0.37 -0.04 0.88 0.30 1r77A1 LYS 317 H -0.07 0.19 0.15 -0.55 8.42 8.14 1r77A1 LYS 317 HA -0.10 0.26 1.08 -0.75 4.32 4.81 1r77A1 LYS 317 HB2 -0.02 -0.05 0.19 -0.04 1.87 1.96 1r77A1 LYS 317 HB3 -0.07 0.09 0.03 -0.04 1.79 1.80 1r77A1 LYS 317 HG2 -0.07 0.04 -0.11 -0.04 1.46 1.29 1r77A1 LYS 317 HG3 -0.04 -0.08 -0.15 -0.04 1.46 1.15 1r77A1 LYS 317 HD2 -0.02 -0.02 0.00 -0.04 1.69 1.62 1r77A1 LYS 317 HD3 -0.04 0.02 -0.04 -0.04 1.68 1.59 1r77A1 LYS 317 HE2 -0.03 0.01 -0.06 -0.04 2.99 2.86 1r77A1 LYS 317 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.86 1r77A1 TYR 318 H -0.29 0.42 0.30 -0.55 8.29 8.16 1r77A1 TYR 318 HA 0.10 0.16 0.96 -0.75 4.56 5.03 1r77A1 TYR 318 HB2 0.06 0.02 0.18 -0.04 3.06 3.28 1r77A1 TYR 318 HB3 0.04 -0.06 -0.13 -0.04 2.98 2.79 1r77A1 TYR 318 HD2 0.04 0.02 -0.18 -0.04 7.15 6.98 1r77A1 TYR 318 HE2 0.06 0.01 -0.38 -0.04 6.85 6.51 1r77A1 ASP 319 H 0.21 0.44 0.46 -0.55 8.40 8.97 1r77A1 ASP 319 HA 0.04 0.20 0.96 -0.75 4.63 5.07 1r77A1 ASP 319 HB2 0.04 -0.05 0.11 -0.04 2.71 2.77 1r77A1 ASP 319 HB3 0.03 0.03 -0.07 -0.04 2.70 2.65 1r77A1 GLU 320 H 0.24 0.14 0.38 -0.55 8.60 8.83 1r77A1 GLU 320 HA 0.11 0.20 0.99 -0.75 4.29 4.83 1r77A1 GLU 320 HB2 0.08 0.02 -0.23 -0.04 2.09 1.92 1r77A1 GLU 320 HB3 0.07 -0.12 0.04 -0.04 1.99 1.94 1r77A1 GLU 320 HG2 0.11 0.05 -0.12 -0.04 2.34 2.35 1r77A1 GLU 320 HG3 0.16 0.05 -0.02 -0.04 2.34 2.49 1r77A1 VAL 321 H 0.04 0.63 0.38 -0.55 8.24 8.74 1r77A1 VAL 321 HA -0.06 0.29 1.11 -0.75 4.13 4.72 1r77A1 VAL 321 HB -0.07 -0.03 0.08 -0.04 2.12 2.06 1r77A1 VAL 321 HG13 -0.06 0.01 -0.10 -0.04 0.97 0.78 1r77A1 VAL 321 HG23 -0.06 -0.01 -0.19 -0.04 0.95 0.65 1r77A1 MET 322 H 0.05 0.73 0.36 -0.55 8.47 9.07 1r77A1 MET 322 HA 0.07 0.36 1.19 -0.75 4.52 5.39 1r77A1 MET 322 HB2 0.01 -0.06 -0.11 -0.04 2.15 1.95 1r77A1 MET 322 HB3 -0.03 0.02 -0.09 -0.04 2.03 1.89 1r77A1 MET 322 HG2 0.05 0.01 -0.24 -0.04 2.63 2.41 1r77A1 MET 322 HG3 0.08 -0.13 -0.75 -0.04 2.56 1.71 1r77A1 MET 322 HE3 0.16 -0.01 -0.47 -0.04 2.10 1.73 1r77A1 LYS 323 H -0.08 0.68 0.36 -0.55 8.42 8.82 1r77A1 LYS 323 HA -0.29 0.30 1.07 -0.75 4.32 4.64 1r77A1 LYS 323 HB2 -0.70 -0.04 0.24 -0.04 1.87 1.34 1r77A1 LYS 323 HB3 -2.56 -0.02 0.04 -0.04 1.79 -0.79 1r77A1 LYS 323 HG2 -0.80 0.04 -0.07 -0.04 1.46 0.59 1r77A1 LYS 323 HG3 -0.31 -0.03 -0.26 -0.04 1.46 0.82 1r77A1 LYS 323 HD2 -0.66 -0.01 -0.06 -0.04 1.69 0.92 1r77A1 LYS 323 HD3 -1.29 0.00 -0.07 -0.04 1.68 0.28 1r77A1 LYS 323 HE2 -0.38 0.02 -0.10 -0.04 2.99 2.49 1r77A1 LYS 323 HE3 -0.16 -0.00 -0.13 -0.04 2.99 2.65 1r77A1 GLN 324 H 0.35 0.73 0.29 -0.55 8.47 9.29 1r77A1 GLN 324 HA 0.34 0.04 0.56 -0.75 4.36 4.55 1r77A1 GLN 324 HB2 -0.16 0.03 -0.16 -0.04 2.15 1.82 1r77A1 GLN 324 HB3 -0.42 0.05 -0.12 -0.04 2.02 1.49 1r77A1 GLN 324 HG2 -1.04 -0.06 -0.09 -0.04 2.40 1.17 1r77A1 GLN 324 HG3 -0.85 0.12 -0.06 -0.04 2.39 1.56 1r77A1 GLN 324 HE21 0.21 0.16 -0.16 -0.04 6.97 7.14 1r77A1 GLN 324 HE22 0.04 -0.16 -0.23 -0.04 7.69 7.30 1r77A1 ASP 325 H 0.22 0.16 0.18 -0.55 8.40 8.40 1r77A1 ASP 325 HA 0.25 0.01 0.42 -0.75 4.63 4.56 1r77A1 ASP 325 HB2 0.09 0.03 0.09 -0.04 2.71 2.88 1r77A1 ASP 325 HB3 0.46 0.21 -0.05 -0.04 2.70 3.28 1r77A1 GLY 326 H 0.25 0.03 -0.09 -0.55 8.43 8.07 1r77A1 GLY 326 HA2 -0.06 0.12 0.44 -0.51 4.01 4.00 1r77A1 GLY 326 HA3 -0.01 0.01 0.43 -0.51 4.01 3.93 1r77A1 HIS 327 H 0.60 0.44 -0.21 -0.55 8.41 8.68 1r77A1 HIS 327 HA 0.04 0.01 0.86 -0.75 4.63 4.79 1r77A1 HIS 327 HB2 -0.51 0.02 -0.09 -0.04 3.26 2.65 1r77A1 HIS 327 HB3 -0.62 0.05 0.16 -0.04 3.20 2.74 1r77A1 HIS 327 HD2 -0.08 -0.07 -0.23 -0.04 6.97 6.56 1r77A1 HIS 327 HE1 0.11 -0.06 0.00 -0.04 7.75 7.76 1r77A1 VAL 328 H -0.18 0.53 0.28 -0.55 8.24 8.33 1r77A1 VAL 328 HA -0.05 0.26 0.99 -0.75 4.13 4.57 1r77A1 VAL 328 HB -0.22 -0.09 0.06 -0.04 2.12 1.82 1r77A1 VAL 328 HG13 -0.13 0.01 -0.07 -0.04 0.97 0.74 1r77A1 VAL 328 HG23 -0.18 0.00 -0.15 -0.04 0.95 0.59 1r77A1 TRP 329 H 0.23 0.79 0.42 -0.55 7.97 8.87 1r77A1 TRP 329 HA -0.12 0.23 1.05 -0.75 4.62 5.03 1r77A1 TRP 329 HB2 -0.02 -0.09 -0.13 -0.04 3.23 2.95 1r77A1 TRP 329 HB3 0.00 -0.01 -0.17 -0.04 3.23 3.01 1r77A1 TRP 329 HD1 -0.05 0.08 -0.33 -0.04 7.22 6.89 1r77A1 TRP 329 HE1 0.06 0.47 -0.09 -0.04 10.20 10.60 1r77A1 TRP 329 HE3 0.05 -0.09 -0.69 -0.04 7.59 6.82 1r77A1 TRP 329 HZ2 -0.01 -0.00 -0.23 -0.04 7.44 7.15 1r77A1 TRP 329 HZ3 0.02 0.12 -0.14 -0.04 7.13 7.09 1r77A1 TRP 329 HH2 -0.03 -0.01 -0.36 -0.04 7.19 6.76 1r77A1 VAL 330 H 0.07 0.58 0.34 -0.55 8.24 8.68 1r77A1 VAL 330 HA -0.11 0.33 1.11 -0.75 4.13 4.70 1r77A1 VAL 330 HB -0.51 0.01 0.10 -0.04 2.12 1.68 1r77A1 VAL 330 HG13 -0.73 -0.01 -0.16 -0.04 0.97 0.03 1r77A1 VAL 330 HG23 -0.18 0.01 -0.09 -0.04 0.95 0.64 1r77A1 GLY 331 H 0.06 0.49 0.35 -0.55 8.43 8.78 1r77A1 GLY 331 HA2 -0.18 0.38 1.14 -0.51 4.01 4.84 1r77A1 GLY 331 HA3 -0.13 -0.02 0.33 -0.51 4.01 3.68 1r77A1 TYR 332 H -0.27 0.60 0.37 -0.55 8.29 8.44 1r77A1 TYR 332 HA -0.01 0.09 0.65 -0.75 4.56 4.54 1r77A1 TYR 332 HB2 0.04 0.23 0.18 -0.04 3.06 3.47 1r77A1 TYR 332 HB3 0.09 -0.05 -0.30 -0.04 2.98 2.69 1r77A1 TYR 332 HD2 0.02 0.11 -0.30 -0.04 7.15 6.94 1r77A1 TYR 332 HE2 0.04 -0.02 -0.22 -0.04 6.85 6.61 1r77A1 ASN 333 H 0.16 0.26 0.20 -0.55 8.53 8.61 1r77A1 ASN 333 HA -0.16 0.34 1.02 -0.75 4.76 5.21 1r77A1 ASN 333 HB2 0.03 -0.01 0.07 -0.04 2.88 2.93 1r77A1 ASN 333 HB3 -0.01 0.01 -0.12 -0.04 2.79 2.63 1r77A1 ASN 333 HD21 -0.04 -0.06 -0.10 -0.04 7.03 6.79 1r77A1 ASN 333 HD22 -0.04 0.28 -0.25 -0.04 7.74 7.69 1r77A1 THR 334 H -0.08 0.53 0.16 -0.55 8.28 8.34 1r77A1 THR 334 HA 0.16 0.17 0.53 -0.75 4.39 4.50 1r77A1 THR 334 HB 0.05 -0.06 0.19 -0.04 4.32 4.46 1r77A1 THR 334 HG23 -0.02 0.07 -0.04 -0.04 1.22 1.19 1r77A1 ASN 335 H 0.06 0.18 0.17 -0.55 8.53 8.38 1r77A1 ASN 335 HA 0.03 0.16 0.43 -0.75 4.76 4.64 1r77A1 ASN 335 HB2 0.03 -0.03 0.12 -0.04 2.88 2.96 1r77A1 ASN 335 HB3 0.02 0.05 0.07 -0.04 2.79 2.89 1r77A1 ASN 335 HD21 0.03 0.03 0.04 -0.04 7.03 7.09 1r77A1 ASN 335 HD22 0.02 0.00 0.04 -0.04 7.74 7.77 1r77A1 SER 336 H 0.02 -0.04 -0.35 -0.55 8.46 7.53 1r77A1 SER 336 HA 0.01 0.23 0.70 -0.75 4.49 4.68 1r77A1 SER 336 HB2 0.00 0.07 0.11 -0.04 3.95 4.09 1r77A1 SER 336 HB3 0.01 0.00 0.03 -0.04 3.93 3.93 1r77A1 GLY 337 H 0.01 0.40 -0.41 -0.55 8.43 7.89 1r77A1 GLY 337 HA2 -0.00 0.08 0.21 -0.51 4.01 3.79 1r77A1 GLY 337 HA3 -0.00 0.17 0.59 -0.51 4.01 4.25 1r77A1 LYS 338 H -0.02 -0.09 -0.27 -0.55 8.42 7.48 1r77A1 LYS 338 HA -0.03 0.11 0.44 -0.75 4.32 4.08 1r77A1 LYS 338 HB2 -0.02 0.05 0.00 -0.04 1.87 1.86 1r77A1 LYS 338 HB3 -0.04 -0.14 0.05 -0.04 1.79 1.61 1r77A1 LYS 338 HG2 -0.07 0.11 -0.40 -0.04 1.46 1.05 1r77A1 LYS 338 HG3 -0.03 0.02 -0.00 -0.04 1.46 1.41 1r77A1 LYS 338 HD2 -0.02 0.05 -0.07 -0.04 1.69 1.62 1r77A1 LYS 338 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 1r77A1 LYS 338 HE2 -0.02 -0.13 -0.06 -0.04 2.99 2.73 1r77A1 LYS 338 HE3 -0.06 -0.02 -0.19 -0.04 2.99 2.68 1r77A1 ARG 339 H -0.06 0.13 0.21 -0.55 8.46 8.19 1r77A1 ARG 339 HA -0.20 0.18 0.67 -0.75 4.34 4.23 1r77A1 ARG 339 HB2 -0.07 0.04 0.10 -0.04 1.90 1.94 1r77A1 ARG 339 HB3 -0.04 -0.07 0.15 -0.04 1.80 1.80 1r77A1 ARG 339 HG2 -0.05 -0.02 -0.08 -0.04 1.67 1.49 1r77A1 ARG 339 HG3 -0.47 0.02 -0.27 -0.04 1.67 0.91 1r77A1 ARG 339 HD2 -0.24 0.18 -0.06 -0.04 3.22 3.06 1r77A1 ARG 339 HD3 -0.10 -0.01 -0.10 -0.04 3.22 2.97 1r77A1 VAL 340 H -0.50 0.79 0.42 -0.55 8.24 8.40 1r77A1 VAL 340 HA -0.19 0.27 0.97 -0.75 4.13 4.42 1r77A1 VAL 340 HB -1.10 -0.02 -0.05 -0.04 2.12 0.91 1r77A1 VAL 340 HG13 -0.08 -0.01 -0.25 -0.04 0.97 0.59 1r77A1 VAL 340 HG23 -0.26 0.02 -0.31 -0.04 0.95 0.37 1r77A1 TYR 341 H 0.09 0.65 0.25 -0.55 8.29 8.73 1r77A1 TYR 341 HA 0.06 0.21 0.91 -0.75 4.56 4.99 1r77A1 TYR 341 HB2 -0.10 0.10 -0.09 -0.04 3.06 2.93 1r77A1 TYR 341 HB3 -0.17 -0.05 -0.24 -0.04 2.98 2.49 1r77A1 TYR 341 HD2 -0.14 0.09 -0.36 -0.04 7.15 6.70 1r77A1 TYR 341 HE2 -0.12 -0.04 -0.33 -0.04 6.85 6.31 1r77A1 LEU 342 H 0.26 0.71 0.25 -0.55 8.37 9.04 1r77A1 LEU 342 HA 0.25 0.24 0.93 -0.75 4.35 5.01 1r77A1 LEU 342 HB2 0.31 -0.06 -0.14 -0.04 1.64 1.71 1r77A1 LEU 342 HB3 0.15 0.01 0.08 -0.04 1.64 1.83 1r77A1 LEU 342 HG -0.12 0.09 -0.49 -0.04 1.64 1.08 1r77A1 LEU 342 HD13 0.15 0.01 -0.12 -0.04 0.93 0.93 1r77A1 LEU 342 HD23 -0.06 -0.02 -0.15 -0.04 0.89 0.62 1r77A1 PRO 343 HA -0.80 0.17 0.70 -0.51 4.44 4.00 1r77A1 PRO 343 HB2 -0.53 0.00 0.01 -0.04 2.28 1.72 1r77A1 PRO 343 HB3 -2.21 0.02 0.02 -0.04 2.02 -0.20 1r77A1 PRO 343 HG2 -0.06 -0.04 0.14 -0.04 2.03 2.03 1r77A1 PRO 343 HG3 -0.37 0.07 0.10 -0.04 2.03 1.79 1r77A1 PRO 343 HD2 0.05 0.10 0.22 -0.04 3.68 4.01 1r77A1 PRO 343 HD3 0.09 0.15 0.15 -0.04 3.65 4.00 1r77A1 VAL 344 H -0.45 0.62 0.39 -0.55 8.24 8.25 1r77A1 VAL 344 HA -0.03 0.24 1.02 -0.75 4.13 4.61 1r77A1 VAL 344 HB -0.41 -0.10 -0.00 -0.04 2.12 1.57 1r77A1 VAL 344 HG13 -0.90 0.04 -0.29 -0.04 0.97 -0.23 1r77A1 VAL 344 HG23 -0.35 0.03 -0.21 -0.04 0.95 0.38 1r77A1 ARG 345 H -0.78 0.30 0.27 -0.55 8.46 7.69 1r77A1 ARG 345 HA -2.10 0.13 0.38 -0.75 4.34 1.99 1r77A1 ARG 345 HB2 -0.49 0.15 -0.13 -0.04 1.90 1.39 1r77A1 ARG 345 HB3 -0.55 0.07 -0.13 -0.04 1.80 1.14 1r77A1 ARG 345 HG2 -0.33 -0.18 -0.11 -0.04 1.67 1.01 1r77A1 ARG 345 HG3 -0.23 0.18 -0.25 -0.04 1.67 1.33 1r77A1 ARG 345 HD2 -0.19 -0.07 -0.16 -0.04 3.22 2.76 1r77A1 ARG 345 HD3 -0.14 -0.04 -0.10 -0.04 3.22 2.90 1r77A1 THR 346 H -0.39 0.13 0.16 -0.55 8.28 7.63 1r77A1 THR 346 HA -0.35 0.26 0.82 -0.75 4.39 4.36 1r77A1 THR 346 HB -0.14 0.05 0.10 -0.04 4.32 4.28 1r77A1 THR 346 HG23 0.12 0.02 0.06 -0.04 1.22 1.37 1r77A1 TRP 347 H -0.08 0.70 0.01 -0.55 7.97 8.04 1r77A1 TRP 347 HA -0.11 0.29 0.72 -0.75 4.62 4.77 1r77A1 TRP 347 HB2 -0.09 0.07 -0.37 -0.04 3.23 2.80 1r77A1 TRP 347 HB3 -0.07 -0.08 -0.39 -0.04 3.23 2.65 1r77A1 TRP 347 HD1 -0.06 0.16 -0.29 -0.04 7.22 6.99 1r77A1 TRP 347 HE1 -0.05 0.03 -0.12 -0.04 10.20 10.01 1r77A1 TRP 347 HE3 0.06 -0.03 -0.13 -0.04 7.59 7.45 1r77A1 TRP 347 HZ2 -0.03 0.06 -0.04 -0.04 7.44 7.39 1r77A1 TRP 347 HZ3 0.05 -0.10 -0.24 -0.04 7.13 6.81 1r77A1 TRP 347 HH2 0.02 0.08 -0.03 -0.04 7.19 7.22 1r77A1 ASN 348 H -0.12 0.92 0.09 -0.55 8.53 8.87 1r77A1 ASN 348 HA -0.33 0.10 0.65 -0.75 4.76 4.42 1r77A1 ASN 348 HB2 -0.13 0.13 0.08 -0.04 2.88 2.92 1r77A1 ASN 348 HB3 -0.15 -0.20 0.24 -0.04 2.79 2.63 1r77A1 ASN 348 HD21 -0.09 0.05 -0.03 -0.04 7.03 6.93 1r77A1 ASN 348 HD22 -0.08 0.06 -0.02 -0.04 7.74 7.66 1r77A1 GLU 349 H -0.71 0.28 0.22 -0.55 8.60 7.85 1r77A1 GLU 349 HA -1.32 0.12 0.34 -0.75 4.29 2.68 1r77A1 GLU 349 HB2 -0.43 0.01 0.06 -0.04 2.09 1.69 1r77A1 GLU 349 HB3 -0.56 0.07 0.10 -0.04 1.99 1.55 1r77A1 GLU 349 HG2 -2.44 0.04 -0.01 -0.04 2.34 -0.11 1r77A1 GLU 349 HG3 -0.81 0.09 0.18 -0.04 2.34 1.76 1r77A1 SER 350 H -0.29 -0.01 -0.39 -0.55 8.46 7.23 1r77A1 SER 350 HA -0.13 0.23 0.67 -0.75 4.49 4.51 1r77A1 SER 350 HB2 -0.12 -0.03 -0.00 -0.04 3.95 3.76 1r77A1 SER 350 HB3 -0.08 0.06 0.12 -0.04 3.93 3.98 1r77A1 THR 351 H -0.19 0.11 -0.21 -0.55 8.28 7.45 1r77A1 THR 351 HA -0.05 0.23 0.71 -0.75 4.39 4.53 1r77A1 THR 351 HB -0.07 -0.15 0.01 -0.04 4.32 4.07 1r77A1 THR 351 HG23 -0.02 0.02 0.04 -0.04 1.22 1.21 1r77A1 GLY 352 H -0.17 0.73 0.27 -0.55 8.43 8.72 1r77A1 GLY 352 HA2 0.24 0.00 0.26 -0.51 4.01 4.01 1r77A1 GLY 352 HA3 0.11 0.15 0.59 -0.51 4.01 4.35 1r77A1 GLU 353 H -0.03 -0.08 -0.30 -0.55 8.60 7.65 1r77A1 GLU 353 HA 0.03 0.11 0.37 -0.75 4.29 4.04 1r77A1 GLU 353 HB2 -0.04 -0.14 0.05 -0.04 2.09 1.92 1r77A1 GLU 353 HB3 -0.01 0.09 -0.07 -0.04 1.99 1.96 1r77A1 GLU 353 HG2 -0.01 0.08 -0.02 -0.04 2.34 2.35 1r77A1 GLU 353 HG3 -0.02 -0.03 -0.07 -0.04 2.34 2.17 1r77A1 LEU 354 H 0.03 0.18 0.21 -0.55 8.37 8.24 1r77A1 LEU 354 HA 0.06 0.23 0.96 -0.75 4.35 4.84 1r77A1 LEU 354 HB2 0.00 -0.05 0.12 -0.04 1.64 1.67 1r77A1 LEU 354 HB3 -0.03 0.10 0.05 -0.04 1.64 1.71 1r77A1 LEU 354 HG 0.09 0.14 -0.03 -0.04 1.64 1.81 1r77A1 LEU 354 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.84 1r77A1 LEU 354 HD23 0.09 -0.02 -0.08 -0.04 0.89 0.83 1r77A1 GLY 355 H -0.08 0.45 0.17 -0.55 8.43 8.42 1r77A1 GLY 355 HA2 -0.02 0.11 0.58 -0.51 4.01 4.17 1r77A1 GLY 355 HA3 -0.05 -0.07 0.37 -0.51 4.01 3.76 1r77A1 PRO 356 HA -0.02 0.03 0.47 -0.51 4.44 4.41 1r77A1 PRO 356 HB2 0.14 0.03 0.01 -0.04 2.28 2.42 1r77A1 PRO 356 HB3 0.06 0.05 0.11 -0.04 2.02 2.20 1r77A1 PRO 356 HG2 0.09 0.03 0.09 -0.04 2.03 2.19 1r77A1 PRO 356 HG3 0.04 0.05 0.10 -0.04 2.03 2.18 1r77A1 PRO 356 HD2 0.11 0.07 0.20 -0.04 3.68 4.02 1r77A1 PRO 356 HD3 0.04 0.10 0.24 -0.04 3.65 3.98 1r77A1 LEU 357 H -0.02 0.07 0.22 -0.55 8.37 8.09 1r77A1 LEU 357 HA -0.23 0.18 0.58 -0.75 4.35 4.12 1r77A1 LEU 357 HB2 -0.02 -0.01 0.13 -0.04 1.64 1.71 1r77A1 LEU 357 HB3 0.05 0.04 0.19 -0.04 1.64 1.88 1r77A1 LEU 357 HG 0.27 -0.06 -0.27 -0.04 1.64 1.54 1r77A1 LEU 357 HD13 -0.02 0.04 -0.09 -0.04 0.93 0.82 1r77A1 LEU 357 HD23 0.13 0.02 -0.11 -0.04 0.89 0.88 1r77A1 TRP 358 H -0.01 0.74 0.29 -0.55 7.97 8.45 1r77A1 TRP 358 HA 0.07 0.12 0.59 -0.75 4.62 4.64 1r77A1 TRP 358 HB2 0.14 0.03 0.16 -0.04 3.23 3.52 1r77A1 TRP 358 HB3 0.09 -0.11 0.15 -0.04 3.23 3.32 1r77A1 TRP 358 HD1 0.03 0.02 -0.23 -0.04 7.22 7.00 1r77A1 TRP 358 HE1 0.02 -0.05 -0.04 -0.04 10.20 10.08 1r77A1 TRP 358 HE3 -0.08 0.17 -0.17 -0.04 7.59 7.47 1r77A1 TRP 358 HZ2 0.04 -0.03 -0.06 -0.04 7.44 7.35 1r77A1 TRP 358 HZ3 -0.27 0.02 -0.25 -0.04 7.13 6.59 1r77A1 TRP 358 HH2 0.10 0.02 -0.13 -0.04 7.19 7.13 1r77A1 GLY 359 H 0.18 0.47 -0.60 -0.55 8.43 7.94 1r77A1 GLY 359 HA2 -0.05 -0.02 0.32 -0.51 4.01 3.76 1r77A1 GLY 359 HA3 -0.33 0.17 0.60 -0.51 4.01 3.94 1r77A1 THR 360 H -0.41 0.58 0.30 -0.55 8.28 8.20 1r77A1 THR 360 HA -0.01 0.18 1.00 -0.75 4.39 4.80 1r77A1 THR 360 HB -0.10 -0.03 0.05 -0.04 4.32 4.20 1r77A1 THR 360 HG23 -0.02 0.01 -0.11 -0.04 1.22 1.06 1r77A1 ILE 361 H 0.05 0.20 0.18 -0.55 8.25 8.13 1r77A1 ILE 361 HA 0.15 0.41 1.13 -0.75 4.18 5.12 1r77A1 ILE 361 HB 0.11 -0.03 0.08 -0.04 1.89 2.02 1r77A1 ILE 361 HG12 0.42 0.06 -0.11 -0.04 1.49 1.82 1r77A1 ILE 361 HG13 0.31 -0.08 -0.28 -0.04 1.21 1.13 1r77A1 ILE 361 HG23 0.17 -0.01 -0.16 -0.04 0.93 0.89 1r77A1 ILE 361 HD13 0.11 -0.00 -0.12 -0.04 0.88 0.83 1r77A1 LYS 362 H 0.06 0.66 0.23 -0.55 8.42 8.81 1r77A1 LYS 362 HA 0.01 0.19 0.51 -0.75 4.32 4.28 1r77A1 LYS 362 HB2 -0.00 0.08 -0.21 -0.04 1.87 1.69 1r77A1 LYS 362 HB3 -0.01 0.00 -0.04 -0.04 1.79 1.70 1r77A1 LYS 362 HG2 -0.01 0.00 -0.01 -0.04 1.46 1.40 1r77A1 LYS 362 HG3 -0.02 -0.02 0.04 -0.04 1.46 1.42 1r77A1 LYS 362 HD2 -0.00 -0.00 0.07 -0.04 1.69 1.71 1r77A1 LYS 362 HD3 -0.00 0.04 0.05 -0.04 1.68 1.73 1r77A1 LYS 362 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 1r77A1 LYS 362 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94