============================================================================= 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 10 0.840 19.287 37.421 35.677 -99.200 -91.000 PHE 21 1.000 20.291 34.121 40.131 -99.200 -91.000 PHE 26 1.000 18.745 30.047 42.577 -99.200 -91.000 HIS 29 0.900 10.332 24.010 41.879 -99.200 -91.000 TRP 36 1.040 15.666 30.263 28.811 -99.200 -91.000 TRP6 36 1.020 15.578 32.553 29.389 -99.200 -91.000 TRP 37 1.040 8.763 27.072 37.329 -99.200 -91.000 TRP6 37 1.020 8.258 29.348 36.921 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j05B1 ARG 281 HA 0.04 0.19 0.25 -0.75 4.34 4.07 2j05B1 ARG 281 HB2 0.03 -0.06 0.15 -0.04 1.90 1.98 2j05B1 ARG 281 HB3 0.04 -0.03 0.06 -0.04 1.80 1.84 2j05B1 ARG 281 HG2 0.08 0.06 0.06 -0.04 1.67 1.83 2j05B1 ARG 281 HG3 0.05 -0.02 0.06 -0.04 1.67 1.72 2j05B1 ARG 281 HD2 0.03 -0.03 0.03 -0.04 3.22 3.22 2j05B1 ARG 281 HD3 0.05 -0.01 0.02 -0.04 3.22 3.23 2j05B1 ARG 282 H 0.00 0.15 0.17 -0.55 8.46 8.23 2j05B1 ARG 282 HA 0.00 0.19 1.00 -0.75 4.34 4.79 2j05B1 ARG 282 HB2 -0.00 0.04 0.11 -0.04 1.90 2.01 2j05B1 ARG 282 HB3 0.00 0.01 -0.03 -0.04 1.80 1.74 2j05B1 ARG 282 HG2 -0.00 -0.01 0.04 -0.04 1.67 1.67 2j05B1 ARG 282 HG3 -0.01 0.00 -0.28 -0.04 1.67 1.35 2j05B1 ARG 282 HD2 -0.01 0.02 -0.05 -0.04 3.22 3.14 2j05B1 ARG 282 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.13 2j05B1 ARG 283 H -0.00 0.14 0.22 -0.55 8.46 8.27 2j05B1 ARG 283 HA -0.00 0.46 1.06 -0.75 4.34 5.11 2j05B1 ARG 283 HB2 -0.01 -0.08 0.06 -0.04 1.90 1.84 2j05B1 ARG 283 HB3 -0.00 -0.06 0.15 -0.04 1.80 1.84 2j05B1 ARG 283 HG2 -0.00 0.05 -0.19 -0.04 1.67 1.48 2j05B1 ARG 283 HG3 -0.01 0.16 0.04 -0.04 1.67 1.82 2j05B1 ARG 283 HD2 -0.03 -0.02 -0.06 -0.04 3.22 3.06 2j05B1 ARG 283 HD3 -0.02 -0.07 -0.03 -0.04 3.22 3.06 2j05B1 VAL 284 H 0.05 0.66 0.35 -0.55 8.24 8.76 2j05B1 VAL 284 HA 0.01 0.18 0.85 -0.75 4.13 4.41 2j05B1 VAL 284 HB -0.03 -0.03 -0.10 -0.04 2.12 1.92 2j05B1 VAL 284 HG13 -0.03 -0.03 -0.33 -0.04 0.97 0.54 2j05B1 VAL 284 HG23 -0.05 -0.00 -0.20 -0.04 0.95 0.66 2j05B1 ARG 285 H 0.02 0.56 0.26 -0.55 8.46 8.75 2j05B1 ARG 285 HA 0.07 0.45 1.05 -0.75 4.34 5.16 2j05B1 ARG 285 HB2 0.01 -0.00 -0.18 -0.04 1.90 1.69 2j05B1 ARG 285 HB3 0.02 -0.03 -0.01 -0.04 1.80 1.74 2j05B1 ARG 285 HG2 0.03 0.06 -0.23 -0.04 1.67 1.49 2j05B1 ARG 285 HG3 0.00 0.08 -0.07 -0.04 1.67 1.64 2j05B1 ARG 285 HD2 0.00 -0.06 0.01 -0.04 3.22 3.13 2j05B1 ARG 285 HD3 -0.01 0.00 -0.04 -0.04 3.22 3.13 2j05B1 ALA 286 H 0.12 0.55 0.14 -0.55 8.40 8.66 2j05B1 ALA 286 HA 0.09 0.23 0.70 -0.75 4.34 4.60 2j05B1 ALA 286 HB3 0.27 0.01 0.08 -0.04 1.41 1.73 2j05B1 ILE 287 H 0.10 0.71 0.37 -0.55 8.25 8.87 2j05B1 ILE 287 HA 0.05 0.12 0.81 -0.75 4.18 4.41 2j05B1 ILE 287 HB 0.03 -0.05 0.08 -0.04 1.89 1.91 2j05B1 ILE 287 HG12 0.05 0.14 -0.12 -0.04 1.49 1.52 2j05B1 ILE 287 HG13 0.05 -0.03 -0.16 -0.04 1.21 1.04 2j05B1 ILE 287 HG23 0.02 0.02 -0.11 -0.04 0.93 0.82 2j05B1 ILE 287 HD13 0.01 0.01 -0.05 -0.04 0.88 0.82 2j05B1 LEU 288 H 0.17 0.32 0.16 -0.55 8.37 8.48 2j05B1 LEU 288 HA 0.08 0.11 0.68 -0.75 4.35 4.46 2j05B1 LEU 288 HB2 0.09 -0.02 0.02 -0.04 1.64 1.69 2j05B1 LEU 288 HB3 0.06 0.06 0.11 -0.04 1.64 1.83 2j05B1 LEU 288 HG 0.05 -0.02 -0.42 -0.04 1.64 1.20 2j05B1 LEU 288 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 2j05B1 LEU 288 HD23 0.03 0.02 0.11 -0.04 0.89 1.00 2j05B1 PRO 289 HA 0.07 0.11 0.41 -0.51 4.44 4.53 2j05B1 PRO 289 HB2 -0.04 0.07 0.14 -0.04 2.28 2.41 2j05B1 PRO 289 HB3 0.03 -0.14 0.22 -0.04 2.02 2.10 2j05B1 PRO 289 HG2 -0.01 0.04 0.01 -0.04 2.03 2.02 2j05B1 PRO 289 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 2j05B1 PRO 289 HD2 0.04 0.13 0.24 -0.04 3.68 4.04 2j05B1 PRO 289 HD3 0.05 0.10 0.18 -0.04 3.65 3.93 2j05B1 TYR 290 H -0.31 0.62 0.32 -0.55 8.29 8.36 2j05B1 TYR 290 HA -0.26 0.11 0.65 -0.75 4.56 4.31 2j05B1 TYR 290 HB2 -0.73 0.13 -0.23 -0.04 3.06 2.19 2j05B1 TYR 290 HB3 -1.80 -0.06 0.01 -0.04 2.98 1.08 2j05B1 TYR 290 HD2 -0.16 0.10 -0.06 -0.04 7.15 6.98 2j05B1 TYR 290 HE2 0.02 -0.05 -0.08 -0.04 6.85 6.69 2j05B1 THR 291 H -0.72 0.24 0.11 -0.55 8.28 7.36 2j05B1 THR 291 HA -0.28 0.08 0.91 -0.75 4.39 4.34 2j05B1 THR 291 HB -0.29 0.00 0.13 -0.04 4.32 4.12 2j05B1 THR 291 HG23 -0.14 0.06 -0.06 -0.04 1.22 1.04 2j05B1 LYS 292 H -0.16 0.06 -0.04 -0.55 8.42 7.74 2j05B1 LYS 292 HA 0.01 0.03 0.19 -0.75 4.32 3.81 2j05B1 LYS 292 HB2 0.11 0.06 -0.28 -0.04 1.87 1.72 2j05B1 LYS 292 HB3 0.11 -0.06 -0.53 -0.04 1.79 1.26 2j05B1 LYS 292 HG2 -0.01 -0.09 -0.05 -0.04 1.46 1.26 2j05B1 LYS 292 HG3 0.00 -0.01 -0.41 -0.04 1.46 1.01 2j05B1 LYS 292 HD2 0.06 0.12 -0.13 -0.04 1.69 1.71 2j05B1 LYS 292 HD3 0.07 -0.01 -0.05 -0.04 1.68 1.64 2j05B1 LYS 292 HE2 0.02 -0.06 -0.07 -0.04 2.99 2.84 2j05B1 LYS 292 HE3 0.03 0.04 -0.00 -0.04 2.99 3.02 2j05B1 VAL 293 H 0.15 0.05 0.08 -0.55 8.24 7.96 2j05B1 VAL 293 HA 0.01 0.13 0.55 -0.75 4.13 4.07 2j05B1 VAL 293 HB 0.13 -0.10 0.11 -0.04 2.12 2.22 2j05B1 VAL 293 HG13 0.07 0.06 -0.08 -0.04 0.97 0.97 2j05B1 VAL 293 HG23 0.16 -0.00 0.04 -0.04 0.95 1.11 2j05B1 PRO 294 HA 0.02 -0.00 0.38 -0.51 4.44 4.32 2j05B1 PRO 294 HB2 0.01 0.01 0.01 -0.04 2.28 2.28 2j05B1 PRO 294 HB3 0.01 0.00 0.08 -0.04 2.02 2.07 2j05B1 PRO 294 HG2 -0.00 0.02 0.07 -0.04 2.03 2.07 2j05B1 PRO 294 HG3 -0.01 0.06 0.07 -0.04 2.03 2.11 2j05B1 PRO 294 HD2 0.01 0.06 0.18 -0.04 3.68 3.89 2j05B1 PRO 294 HD3 -0.02 0.25 0.29 -0.04 3.65 4.13 2j05B1 ASP 295 H 0.03 0.11 0.17 -0.55 8.40 8.15 2j05B1 ASP 295 HA 0.03 0.03 0.37 -0.75 4.63 4.30 2j05B1 ASP 295 HB2 0.02 0.16 -0.07 -0.04 2.71 2.78 2j05B1 ASP 295 HB3 0.02 -0.01 0.21 -0.04 2.70 2.87 2j05B1 THR 296 H 0.06 0.18 -0.12 -0.55 8.28 7.85 2j05B1 THR 296 HA 0.05 0.20 0.86 -0.75 4.39 4.74 2j05B1 THR 296 HB 0.07 -0.14 0.17 -0.04 4.32 4.38 2j05B1 THR 296 HG23 0.06 0.08 -0.22 -0.04 1.22 1.10 2j05B1 ASP 297 H 0.09 0.14 0.12 -0.55 8.40 8.20 2j05B1 ASP 297 HA 0.13 0.30 0.93 -0.75 4.63 5.23 2j05B1 ASP 297 HB2 0.19 -0.03 0.12 -0.04 2.71 2.96 2j05B1 ASP 297 HB3 0.35 0.02 0.22 -0.04 2.70 3.24 2j05B1 GLU 298 H 0.15 0.01 -0.30 -0.55 8.60 7.91 2j05B1 GLU 298 HA 0.21 0.18 0.72 -0.75 4.29 4.65 2j05B1 GLU 298 HB2 0.21 -0.04 0.04 -0.04 2.09 2.26 2j05B1 GLU 298 HB3 0.35 0.08 0.02 -0.04 1.99 2.40 2j05B1 GLU 298 HG2 0.33 0.08 -0.09 -0.04 2.34 2.63 2j05B1 GLU 298 HG3 0.23 -0.09 0.00 -0.04 2.34 2.44 2j05B1 ILE 299 H 0.23 0.51 0.22 -0.55 8.25 8.66 2j05B1 ILE 299 HA 0.13 0.16 0.85 -0.75 4.18 4.56 2j05B1 ILE 299 HB 0.15 0.04 -0.03 -0.04 1.89 2.02 2j05B1 ILE 299 HG12 0.11 0.00 -0.26 -0.04 1.49 1.30 2j05B1 ILE 299 HG13 0.33 -0.01 -0.25 -0.04 1.21 1.24 2j05B1 ILE 299 HG23 0.03 -0.00 -0.33 -0.04 0.93 0.59 2j05B1 ILE 299 HD13 0.11 -0.00 -0.28 -0.04 0.88 0.66 2j05B1 SER 300 H 0.12 0.12 0.14 -0.55 8.46 8.29 2j05B1 SER 300 HA 0.06 0.16 0.71 -0.75 4.49 4.67 2j05B1 SER 300 HB2 0.03 -0.01 0.13 -0.04 3.95 4.06 2j05B1 SER 300 HB3 -0.04 0.16 0.25 -0.04 3.93 4.25 2j05B1 PHE 301 H -0.22 0.54 0.39 -0.55 8.34 8.50 2j05B1 PHE 301 HA 0.08 0.09 0.55 -0.75 4.62 4.58 2j05B1 PHE 301 HB2 0.19 -0.04 0.13 -0.04 3.15 3.39 2j05B1 PHE 301 HB3 0.29 0.09 -0.12 -0.04 3.06 3.28 2j05B1 PHE 301 HD2 0.24 0.08 -0.36 -0.04 7.28 7.19 2j05B1 PHE 301 HE2 -0.01 0.07 -0.06 -0.04 7.38 7.33 2j05B1 PHE 301 HZ -0.17 -0.02 -0.09 -0.04 7.32 7.00 2j05B1 LEU 302 H 0.25 0.16 0.17 -0.55 8.37 8.41 2j05B1 LEU 302 HA 0.11 0.11 0.91 -0.75 4.35 4.72 2j05B1 LEU 302 HB2 0.06 0.01 -0.03 -0.04 1.64 1.65 2j05B1 LEU 302 HB3 0.05 0.07 0.05 -0.04 1.64 1.78 2j05B1 LEU 302 HG 0.06 -0.10 -0.19 -0.04 1.64 1.37 2j05B1 LEU 302 HD13 0.02 0.01 -0.04 -0.04 0.93 0.88 2j05B1 LEU 302 HD23 0.02 0.03 -0.05 -0.04 0.89 0.84 2j05B1 LYS 303 H 0.09 0.09 0.00 -0.55 8.42 8.06 2j05B1 LYS 303 HA 0.15 0.09 0.02 -0.75 4.32 3.83 2j05B1 LYS 303 HB2 0.07 -0.03 -0.13 -0.04 1.87 1.74 2j05B1 LYS 303 HB3 0.05 -0.06 0.03 -0.04 1.79 1.77 2j05B1 LYS 303 HG2 0.04 -0.01 -0.32 -0.04 1.46 1.13 2j05B1 LYS 303 HG3 0.06 0.11 -0.19 -0.04 1.46 1.40 2j05B1 LYS 303 HD2 0.04 0.08 0.02 -0.04 1.69 1.78 2j05B1 LYS 303 HD3 0.03 -0.10 -0.03 -0.04 1.68 1.54 2j05B1 LYS 303 HE2 0.03 0.09 0.05 -0.04 2.99 3.12 2j05B1 LYS 303 HE3 0.02 -0.06 0.03 -0.04 2.99 2.94 2j05B1 GLY 304 H 0.07 0.71 0.24 -0.55 8.43 8.91 2j05B1 GLY 304 HA2 0.01 0.05 0.39 -0.51 4.01 3.94 2j05B1 GLY 304 HA3 0.01 0.10 0.67 -0.51 4.01 4.28 2j05B1 ASP 305 H 0.02 0.47 -0.27 -0.55 8.40 8.07 2j05B1 ASP 305 HA -0.17 0.08 0.34 -0.75 4.63 4.12 2j05B1 ASP 305 HB2 -0.15 0.11 0.17 -0.04 2.71 2.79 2j05B1 ASP 305 HB3 -0.72 -0.02 0.13 -0.04 2.70 2.05 2j05B1 PHE 307 HA -0.12 -0.08 0.49 -0.75 4.62 4.15 2j05B1 PHE 307 HB2 -0.17 -0.03 -0.14 -0.04 3.15 2.77 2j05B1 PHE 307 HB3 -0.20 -0.02 -0.18 -0.04 3.06 2.62 2j05B1 PHE 307 HD2 -0.20 0.11 -0.30 -0.04 7.28 6.85 2j05B1 PHE 307 HE2 -0.33 0.01 -0.17 -0.04 7.38 6.84 2j05B1 PHE 307 HZ -1.42 -0.02 -0.13 -0.04 7.32 5.71 2j05B1 ILE 308 H -0.04 0.41 0.32 -0.55 8.25 8.39 2j05B1 ILE 308 HA -0.04 0.32 0.96 -0.75 4.18 4.67 2j05B1 ILE 308 HB -0.08 -0.11 0.13 -0.04 1.89 1.78 2j05B1 ILE 308 HG12 -0.02 -0.07 -0.06 -0.04 1.49 1.30 2j05B1 ILE 308 HG13 0.01 -0.03 -0.05 -0.04 1.21 1.10 2j05B1 ILE 308 HG23 -0.01 0.02 -0.22 -0.04 0.93 0.69 2j05B1 ILE 308 HD13 -0.01 0.05 -0.14 -0.04 0.88 0.74 2j05B1 VAL 309 H -0.07 0.67 0.23 -0.55 8.24 8.52 2j05B1 VAL 309 HA -0.18 0.10 0.68 -0.75 4.13 3.98 2j05B1 VAL 309 HB -0.02 -0.10 0.11 -0.04 2.12 2.07 2j05B1 VAL 309 HG13 0.01 0.01 -0.29 -0.04 0.97 0.65 2j05B1 VAL 309 HG23 -0.06 0.03 -0.17 -0.04 0.95 0.71 2j05B1 HIS 310 H -0.11 0.70 0.47 -0.55 8.41 8.92 2j05B1 HIS 310 HA 0.08 0.13 0.79 -0.75 4.63 4.87 2j05B1 HIS 310 HB2 0.36 0.06 -0.00 -0.04 3.26 3.63 2j05B1 HIS 310 HB3 0.21 -0.08 0.01 -0.04 3.20 3.30 2j05B1 HIS 310 HD2 -0.31 0.00 -0.27 -0.04 6.97 6.34 2j05B1 HIS 310 HE1 0.00 -0.03 -0.11 -0.04 7.75 7.57 2j05B1 ASN 311 H 0.22 0.56 0.26 -0.55 8.53 9.03 2j05B1 ASN 311 HA 0.11 0.09 0.75 -0.75 4.76 4.96 2j05B1 ASN 311 HB2 0.24 0.06 0.05 -0.04 2.88 3.19 2j05B1 ASN 311 HB3 0.08 -0.14 0.02 -0.04 2.79 2.71 2j05B1 ASN 311 HD21 0.19 -0.00 -0.16 -0.04 7.03 7.02 2j05B1 ASN 311 HD22 0.54 -0.01 -0.21 -0.04 7.74 8.01 2j05B1 GLU 312 H 0.07 0.10 0.13 -0.55 8.60 8.35 2j05B1 GLU 312 HA 0.06 0.12 0.53 -0.75 4.29 4.25 2j05B1 GLU 312 HB2 0.04 -0.03 0.09 -0.04 2.09 2.15 2j05B1 GLU 312 HB3 0.04 0.02 0.03 -0.04 1.99 2.04 2j05B1 GLU 312 HG2 0.04 -0.03 0.04 -0.04 2.34 2.35 2j05B1 GLU 312 HG3 0.03 -0.02 0.01 -0.04 2.34 2.32 2j05B1 LEU 313 H 0.06 -0.09 -0.09 -0.55 8.37 7.70 2j05B1 LEU 313 HA 0.04 -0.07 0.22 -0.75 4.35 3.79 2j05B1 LEU 313 HB2 0.18 0.43 0.04 -0.04 1.64 2.25 2j05B1 LEU 313 HB3 0.08 -0.25 0.12 -0.04 1.64 1.55 2j05B1 LEU 313 HG 0.17 0.28 -0.80 -0.04 1.64 1.25 2j05B1 LEU 313 HD13 0.19 -0.06 -0.20 -0.04 0.93 0.82 2j05B1 LEU 313 HD23 -0.00 -0.04 -0.09 -0.04 0.89 0.72 2j05B1 GLU 314 H 0.11 0.03 0.11 -0.55 8.60 8.31 2j05B1 GLU 314 HA 0.08 0.04 0.53 -0.75 4.29 4.19 2j05B1 GLU 314 HB2 0.08 -0.04 0.10 -0.04 2.09 2.19 2j05B1 GLU 314 HB3 0.28 -0.00 0.03 -0.04 1.99 2.26 2j05B1 GLU 314 HG2 0.14 -0.02 0.02 -0.04 2.34 2.44 2j05B1 GLU 314 HG3 0.15 0.20 0.02 -0.04 2.34 2.68 2j05B1 ASP 315 H 0.07 0.05 0.14 -0.55 8.40 8.12 2j05B1 ASP 315 HA 0.03 0.12 0.45 -0.75 4.63 4.48 2j05B1 ASP 315 HB2 0.02 -0.04 0.15 -0.04 2.71 2.80 2j05B1 ASP 315 HB3 -0.01 0.01 0.02 -0.04 2.70 2.68 2j05B1 GLY 316 H -0.05 0.19 0.18 -0.55 8.43 8.20 2j05B1 GLY 316 HA2 -0.26 -0.08 0.37 -0.51 4.01 3.53 2j05B1 GLY 316 HA3 -0.38 0.20 0.84 -0.51 4.01 4.17 2j05B1 TRP 317 H 0.14 0.62 -0.06 -0.55 7.97 8.12 2j05B1 TRP 317 HA -0.03 0.24 0.98 -0.75 4.62 5.06 2j05B1 TRP 317 HB2 0.02 0.03 0.04 -0.04 3.23 3.28 2j05B1 TRP 317 HB3 0.04 0.01 0.09 -0.04 3.23 3.33 2j05B1 TRP 317 HD1 0.00 0.05 -0.25 -0.04 7.22 6.99 2j05B1 TRP 317 HE1 0.01 -0.01 -0.08 -0.04 10.20 10.08 2j05B1 TRP 317 HE3 0.02 0.08 -0.12 -0.04 7.59 7.53 2j05B1 TRP 317 HZ2 0.02 -0.01 -0.04 -0.04 7.44 7.37 2j05B1 TRP 317 HZ3 0.05 -0.05 -0.10 -0.04 7.13 6.99 2j05B1 TRP 317 HH2 0.04 -0.02 -0.04 -0.04 7.19 7.14 2j05B1 TRP 319 HA 0.05 -0.00 0.31 -0.75 4.62 4.22 2j05B1 TRP 319 HB2 0.04 -0.05 0.03 -0.04 3.23 3.21 2j05B1 TRP 319 HB3 0.07 -0.10 0.15 -0.04 3.23 3.31 2j05B1 TRP 319 HD1 0.15 -0.04 -0.13 -0.04 7.22 7.16 2j05B1 TRP 319 HE1 0.03 0.00 -0.08 -0.04 10.20 10.11 2j05B1 TRP 319 HE3 0.03 -0.05 -0.16 -0.04 7.59 7.37 2j05B1 TRP 319 HZ2 0.03 0.01 -0.08 -0.04 7.44 7.36 2j05B1 TRP 319 HZ3 0.02 -0.01 -0.04 -0.04 7.13 7.06 2j05B1 TRP 319 HH2 0.03 0.03 -0.03 -0.04 7.19 7.17 2j05B1 VAL 320 H -0.43 0.60 0.36 -0.55 8.24 8.21 2j05B1 VAL 320 HA -0.52 0.16 1.12 -0.75 4.13 4.13 2j05B1 VAL 320 HB -0.15 0.03 -0.06 -0.04 2.12 1.90 2j05B1 VAL 320 HG13 -0.21 -0.00 -0.35 -0.04 0.97 0.36 2j05B1 VAL 320 HG23 -0.24 -0.01 -0.30 -0.04 0.95 0.36 2j05B1 THR 321 H -0.28 0.52 0.30 -0.55 8.28 8.27 2j05B1 THR 321 HA -0.06 0.30 0.93 -0.75 4.39 4.81 2j05B1 THR 321 HB 0.03 -0.03 0.09 -0.04 4.32 4.36 2j05B1 THR 321 HG23 0.01 -0.01 -0.44 -0.04 1.22 0.73 2j05B1 ASN 322 H 0.01 0.67 0.17 -0.55 8.53 8.84 2j05B1 ASN 322 HA -0.29 0.15 0.66 -0.75 4.76 4.52 2j05B1 ASN 322 HB2 0.11 0.13 0.06 -0.04 2.88 3.14 2j05B1 ASN 322 HB3 -0.02 -0.12 0.22 -0.04 2.79 2.83 2j05B1 ASN 322 HD21 -0.10 -0.07 0.09 -0.04 7.03 6.91 2j05B1 ASN 322 HD22 0.13 0.16 0.02 -0.04 7.74 8.01 2j05B1 LEU 323 H -0.22 0.31 0.24 -0.55 8.37 8.15 2j05B1 LEU 323 HA -0.06 0.11 0.36 -0.75 4.35 4.01 2j05B1 LEU 323 HB2 -0.12 0.01 0.14 -0.04 1.64 1.63 2j05B1 LEU 323 HB3 -0.06 0.02 0.04 -0.04 1.64 1.60 2j05B1 LEU 323 HG -0.08 0.05 0.07 -0.04 1.64 1.64 2j05B1 LEU 323 HD13 -0.05 0.02 -0.02 -0.04 0.93 0.84 2j05B1 LEU 323 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 2j05B1 ARG 324 H -0.16 0.03 -0.12 -0.55 8.46 7.65 2j05B1 ARG 324 HA -0.06 0.16 0.51 -0.75 4.34 4.20 2j05B1 ARG 324 HB2 -0.09 0.03 0.09 -0.04 1.90 1.89 2j05B1 ARG 324 HB3 -0.10 -0.09 0.10 -0.04 1.80 1.67 2j05B1 ARG 324 HG2 -0.03 0.02 -0.29 -0.04 1.67 1.33 2j05B1 ARG 324 HG3 -0.04 0.03 0.01 -0.04 1.67 1.63 2j05B1 ARG 324 HD2 -0.02 0.01 -0.04 -0.04 3.22 3.13 2j05B1 ARG 324 HD3 -0.04 0.03 -0.02 -0.04 3.22 3.15 2j05B1 THR 325 H -0.06 0.01 -0.11 -0.55 8.28 7.57 2j05B1 THR 325 HA -0.01 0.21 0.69 -0.75 4.39 4.53 2j05B1 THR 325 HB 0.01 0.04 0.09 -0.04 4.32 4.42 2j05B1 THR 325 HG23 0.01 -0.00 -0.01 -0.04 1.22 1.17 2j05B1 ASP 326 H -0.04 0.29 -0.24 -0.55 8.40 7.87 2j05B1 ASP 326 HA -0.02 0.06 0.22 -0.75 4.63 4.14 2j05B1 ASP 326 HB2 -0.01 0.03 -0.30 -0.04 2.71 2.39 2j05B1 ASP 326 HB3 -0.00 0.10 0.16 -0.04 2.70 2.91 2j05B1 GLU 327 H -0.01 -0.03 -0.25 -0.55 8.60 7.76 2j05B1 GLU 327 HA -0.01 0.17 0.75 -0.75 4.29 4.45 2j05B1 GLU 327 HB2 0.02 -0.12 0.03 -0.04 2.09 1.98 2j05B1 GLU 327 HB3 0.00 0.10 -0.10 -0.04 1.99 1.95 2j05B1 GLU 327 HG2 0.01 0.05 -0.04 -0.04 2.34 2.32 2j05B1 GLU 327 HG3 0.01 0.09 -0.17 -0.04 2.34 2.23 2j05B1 GLN 328 H -0.05 0.17 0.21 -0.55 8.47 8.25 2j05B1 GLN 328 HA -0.20 0.28 1.03 -0.75 4.36 4.71 2j05B1 GLN 328 HB2 -0.06 -0.01 0.06 -0.04 2.15 2.10 2j05B1 GLN 328 HB3 -0.09 -0.05 0.16 -0.04 2.02 2.00 2j05B1 GLN 328 HG2 -0.86 -0.01 -0.13 -0.04 2.40 1.35 2j05B1 GLN 328 HG3 -0.31 0.09 -0.03 -0.04 2.39 2.10 2j05B1 GLN 328 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.86 2j05B1 GLN 328 HE22 -0.26 0.03 -0.10 -0.04 7.69 7.32 2j05B1 GLY 329 H -0.64 0.70 0.36 -0.55 8.43 8.31 2j05B1 GLY 329 HA2 -0.76 0.08 0.44 -0.51 4.01 3.25 2j05B1 GLY 329 HA3 -0.20 0.05 0.32 -0.51 4.01 3.67 2j05B1 LEU 330 H 0.12 0.62 0.35 -0.55 8.37 8.92 2j05B1 LEU 330 HA 0.27 0.15 0.79 -0.75 4.35 4.80 2j05B1 LEU 330 HB2 0.49 0.02 0.00 -0.04 1.64 2.11 2j05B1 LEU 330 HB3 0.27 -0.09 -0.09 -0.04 1.64 1.69 2j05B1 LEU 330 HG 0.43 0.01 -0.20 -0.04 1.64 1.85 2j05B1 LEU 330 HD13 0.25 0.01 0.06 -0.04 0.93 1.20 2j05B1 LEU 330 HD23 -0.15 -0.03 -0.07 -0.04 0.89 0.60 2j05B1 ILE 331 H 0.13 0.29 0.24 -0.55 8.25 8.37 2j05B1 ILE 331 HA 0.11 0.17 0.87 -0.75 4.18 4.58 2j05B1 ILE 331 HB -0.18 0.02 -0.06 -0.04 1.89 1.64 2j05B1 ILE 331 HG12 -0.24 0.02 -0.13 -0.04 1.49 1.10 2j05B1 ILE 331 HG13 -0.20 -0.05 -0.46 -0.04 1.21 0.47 2j05B1 ILE 331 HG23 -0.16 0.02 -0.32 -0.04 0.93 0.43 2j05B1 ILE 331 HD13 -0.93 0.02 -0.29 -0.04 0.88 -0.36 2j05B1 VAL 332 H -0.23 0.16 0.09 -0.55 8.24 7.71 2j05B1 VAL 332 HA -0.35 0.27 0.77 -0.75 4.13 4.06 2j05B1 VAL 332 HB -0.42 -0.01 0.14 -0.04 2.12 1.79 2j05B1 VAL 332 HG13 -0.31 -0.03 -0.06 -0.04 0.97 0.53 2j05B1 VAL 332 HG23 -0.49 0.01 0.02 -0.04 0.95 0.45 2j05B1 GLU 333 H -0.24 0.54 -0.06 -0.55 8.60 8.30 2j05B1 GLU 333 HA -0.15 0.12 0.23 -0.75 4.29 3.73 2j05B1 GLU 333 HB2 -0.07 0.12 -0.13 -0.04 2.09 1.97 2j05B1 GLU 333 HB3 -0.14 -0.14 -0.05 -0.04 1.99 1.61 2j05B1 GLU 333 HG2 -0.08 -0.01 -0.17 -0.04 2.34 2.05 2j05B1 GLU 333 HG3 -0.07 0.06 -0.00 -0.04 2.34 2.28 2j05B1 ASP 334 H -0.18 0.09 -0.19 -0.55 8.40 7.57 2j05B1 ASP 334 HA -0.08 0.17 0.46 -0.75 4.63 4.44 2j05B1 ASP 334 HB2 -0.07 0.03 0.12 -0.04 2.71 2.75 2j05B1 ASP 334 HB3 -0.11 -0.03 0.08 -0.04 2.70 2.60 2j05B1 LEU 335 H -0.08 0.31 -0.50 -0.55 8.37 7.55 2j05B1 LEU 335 HA 0.03 0.15 0.76 -0.75 4.35 4.54 2j05B1 LEU 335 HB2 0.17 0.11 -0.00 -0.04 1.64 1.88 2j05B1 LEU 335 HB3 0.24 -0.01 0.11 -0.04 1.64 1.95 2j05B1 LEU 335 HG -0.06 -0.11 -0.12 -0.04 1.64 1.30 2j05B1 LEU 335 HD13 -0.02 0.02 -0.06 -0.04 0.93 0.84 2j05B1 LEU 335 HD23 0.03 0.02 -0.12 -0.04 0.89 0.78 2j05B1 VAL 336 H -0.07 0.43 -0.24 -0.55 8.24 7.81 2j05B1 VAL 336 HA -0.02 0.22 1.02 -0.75 4.13 4.60 2j05B1 VAL 336 HB -0.10 0.01 -0.21 -0.04 2.12 1.78 2j05B1 VAL 336 HG13 -0.45 -0.03 -0.39 -0.04 0.97 0.06 2j05B1 VAL 336 HG23 -0.17 0.00 -0.18 -0.04 0.95 0.56 2j05B1 GLU 337 H -0.00 0.62 0.31 -0.55 8.60 8.98 2j05B1 GLU 337 HA -0.02 0.15 0.94 -0.75 4.29 4.60 2j05B1 GLU 337 HB2 -0.00 0.00 0.10 -0.04 2.09 2.15 2j05B1 GLU 337 HB3 -0.00 -0.04 -0.10 -0.04 1.99 1.81 2j05B1 GLU 337 HG2 0.01 0.11 0.01 -0.04 2.34 2.44 2j05B1 GLU 337 HG3 0.00 0.11 -0.23 -0.04 2.34 2.18 2j05B1 GLU 338 H -0.01 0.06 0.16 -0.55 8.60 8.27 2j05B1 GLU 338 HA -0.01 0.12 0.56 -0.75 4.29 4.20 2j05B1 GLU 338 HB2 -0.01 -0.04 0.09 -0.04 2.09 2.09 2j05B1 GLU 338 HB3 -0.01 0.11 0.09 -0.04 1.99 2.14 2j05B1 GLU 338 HG2 -0.01 -0.06 0.09 -0.04 2.34 2.31 2j05B1 GLU 338 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.31 2j05B1 VAL 339 H -0.00 0.22 0.15 -0.55 8.24 8.06 2j05B1 VAL 339 HA -0.00 0.12 0.71 -0.75 4.13 4.20 2j05B1 VAL 339 HB -0.00 -0.03 0.05 -0.04 2.12 2.09 2j05B1 VAL 339 HG13 -0.00 -0.01 -0.00 -0.04 0.97 0.91 2j05B1 VAL 339 HG23 0.00 -0.01 -0.25 -0.04 0.95 0.65