============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 8 0.900 9.184 31.106 19.117 -99.200 -91.000 PHE 23 1.000 18.739 26.409 43.308 -99.200 -91.000 PHE 25 1.000 19.919 28.474 37.895 -99.200 -91.000 TYR 32 0.840 11.487 27.543 22.965 -99.200 -91.000 HIS 35 0.900 12.596 16.681 25.900 -99.200 -91.000 TYR 55 0.840 25.798 29.536 37.002 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m8vJ1 GLU 303 HA -0.00 -0.11 0.20 -0.75 4.29 3.63 1m8vJ1 GLU 303 HB2 -0.00 0.00 0.12 -0.04 2.09 2.16 1m8vJ1 GLU 303 HB3 -0.01 -0.01 -0.02 -0.04 1.99 1.92 1m8vJ1 GLU 303 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.30 1m8vJ1 GLU 303 HG3 -0.00 0.00 0.03 -0.04 2.34 2.33 1m8vJ1 ARG 304 H -0.01 0.05 0.11 -0.55 8.46 8.05 1m8vJ1 ARG 304 HA -0.01 0.24 0.63 -0.75 4.34 4.45 1m8vJ1 ARG 304 HB2 -0.01 -0.12 0.09 -0.04 1.90 1.82 1m8vJ1 ARG 304 HB3 -0.01 -0.00 0.10 -0.04 1.80 1.85 1m8vJ1 ARG 304 HG2 -0.01 0.07 0.03 -0.04 1.67 1.72 1m8vJ1 ARG 304 HG3 -0.01 0.05 0.02 -0.04 1.67 1.69 1m8vJ1 ARG 304 HD2 -0.01 -0.00 0.02 -0.04 3.22 3.19 1m8vJ1 ARG 304 HD3 -0.01 -0.05 0.02 -0.04 3.22 3.14 1m8vJ1 PRO 305 HA -0.02 0.13 0.41 -0.51 4.44 4.44 1m8vJ1 PRO 305 HB2 -0.01 -0.08 0.15 -0.04 2.28 2.30 1m8vJ1 PRO 305 HB3 -0.01 0.10 0.10 -0.04 2.02 2.16 1m8vJ1 PRO 305 HG2 -0.01 0.07 0.12 -0.04 2.03 2.17 1m8vJ1 PRO 305 HG3 -0.01 0.11 0.14 -0.04 2.03 2.23 1m8vJ1 PRO 305 HD2 -0.01 0.07 0.22 -0.04 3.68 3.92 1m8vJ1 PRO 305 HD3 -0.01 0.23 0.26 -0.04 3.65 4.09 1m8vJ1 LEU 306 H -0.02 0.15 -0.12 -0.55 8.37 7.84 1m8vJ1 LEU 306 HA -0.09 0.07 0.38 -0.75 4.35 3.96 1m8vJ1 LEU 306 HB2 0.00 0.01 0.00 -0.04 1.64 1.62 1m8vJ1 LEU 306 HB3 0.03 0.02 0.02 -0.04 1.64 1.67 1m8vJ1 LEU 306 HG 0.00 -0.01 0.01 -0.04 1.64 1.60 1m8vJ1 LEU 306 HD13 0.05 0.01 -0.02 -0.04 0.93 0.94 1m8vJ1 LEU 306 HD23 0.01 0.02 -0.08 -0.04 0.89 0.80 1m8vJ1 ASP 307 H -0.02 0.29 -0.46 -0.55 8.40 7.66 1m8vJ1 ASP 307 HA 0.01 0.07 0.48 -0.75 4.63 4.43 1m8vJ1 ASP 307 HB2 -0.01 0.12 0.14 -0.04 2.71 2.92 1m8vJ1 ASP 307 HB3 0.00 0.05 0.03 -0.04 2.70 2.74 1m8vJ1 VAL 308 H -0.02 0.51 -0.07 -0.55 8.24 8.11 1m8vJ1 VAL 308 HA -0.02 0.04 0.31 -0.75 4.13 3.71 1m8vJ1 VAL 308 HB -0.03 0.14 0.11 -0.04 2.12 2.29 1m8vJ1 VAL 308 HG13 -0.03 -0.00 -0.11 -0.04 0.97 0.78 1m8vJ1 VAL 308 HG23 -0.01 0.01 -0.06 -0.04 0.95 0.84 1m8vJ1 ILE 309 H -0.09 0.42 -0.17 -0.55 8.25 7.86 1m8vJ1 ILE 309 HA -0.14 0.05 0.27 -0.75 4.18 3.61 1m8vJ1 ILE 309 HB -0.34 -0.03 0.04 -0.04 1.89 1.52 1m8vJ1 ILE 309 HG12 -0.10 -0.01 -0.05 -0.04 1.49 1.29 1m8vJ1 ILE 309 HG13 -0.10 0.35 -0.03 -0.04 1.21 1.39 1m8vJ1 ILE 309 HG23 -0.44 -0.01 -0.17 -0.04 0.93 0.27 1m8vJ1 ILE 309 HD13 -0.08 -0.02 -0.10 -0.04 0.88 0.65 1m8vJ1 HIS 310 H -0.11 0.55 -0.21 -0.55 8.41 8.09 1m8vJ1 HIS 310 HA -0.16 -0.04 0.36 -0.75 4.63 4.04 1m8vJ1 HIS 310 HB2 -0.00 -0.01 0.13 -0.04 3.26 3.33 1m8vJ1 HIS 310 HB3 -0.02 0.10 0.17 -0.04 3.20 3.40 1m8vJ1 HIS 310 HD2 0.03 0.04 -0.20 -0.04 6.97 6.79 1m8vJ1 HIS 310 HE1 0.08 -0.03 -0.02 -0.04 7.75 7.74 1m8vJ1 ARG 311 H 0.03 0.61 -0.17 -0.55 8.46 8.39 1m8vJ1 ARG 311 HA 0.00 -0.01 0.39 -0.75 4.34 3.97 1m8vJ1 ARG 311 HB2 0.00 0.11 0.11 -0.04 1.90 2.08 1m8vJ1 ARG 311 HB3 0.00 -0.04 0.00 -0.04 1.80 1.72 1m8vJ1 ARG 311 HG2 0.05 -0.05 0.04 -0.04 1.67 1.67 1m8vJ1 ARG 311 HG3 0.06 0.05 0.03 -0.04 1.67 1.77 1m8vJ1 ARG 311 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 1m8vJ1 ARG 311 HD3 0.02 -0.06 -0.03 -0.04 3.22 3.11 1m8vJ1 SER 312 H -0.08 0.32 -0.59 -0.55 8.46 7.57 1m8vJ1 SER 312 HA -0.03 0.07 0.53 -0.75 4.49 4.31 1m8vJ1 SER 312 HB2 -0.07 0.15 0.06 -0.04 3.95 4.05 1m8vJ1 SER 312 HB3 -0.04 -0.14 0.01 -0.04 3.93 3.73 1m8vJ1 LEU 313 H -0.12 0.42 -0.33 -0.55 8.37 7.79 1m8vJ1 LEU 313 HA -0.02 -0.06 0.32 -0.75 4.35 3.83 1m8vJ1 LEU 313 HB2 -0.15 0.10 0.06 -0.04 1.64 1.62 1m8vJ1 LEU 313 HB3 -0.05 -0.05 -0.03 -0.04 1.64 1.47 1m8vJ1 LEU 313 HG -0.07 0.08 0.07 -0.04 1.64 1.69 1m8vJ1 LEU 313 HD13 -0.18 -0.02 -0.01 -0.04 0.93 0.68 1m8vJ1 LEU 313 HD23 0.12 -0.04 -0.19 -0.04 0.89 0.73 1m8vJ1 ASP 314 H -0.00 0.63 0.42 -0.55 8.40 8.89 1m8vJ1 ASP 314 HA 0.00 -0.05 0.36 -0.75 4.63 4.19 1m8vJ1 ASP 314 HB2 -0.01 0.18 -0.15 -0.04 2.71 2.69 1m8vJ1 ASP 314 HB3 -0.00 -0.06 0.26 -0.04 2.70 2.85 1m8vJ1 LYS 315 H -0.01 0.23 -0.06 -0.55 8.42 8.03 1m8vJ1 LYS 315 HA 0.00 0.11 0.92 -0.75 4.32 4.60 1m8vJ1 LYS 315 HB2 -0.01 0.42 0.10 -0.04 1.87 2.33 1m8vJ1 LYS 315 HB3 -0.00 -0.13 0.12 -0.04 1.79 1.74 1m8vJ1 LYS 315 HG2 -0.00 -0.06 0.04 -0.04 1.46 1.39 1m8vJ1 LYS 315 HG3 -0.01 0.27 -0.34 -0.04 1.46 1.34 1m8vJ1 LYS 315 HD2 -0.01 0.10 0.02 -0.04 1.69 1.75 1m8vJ1 LYS 315 HD3 -0.01 -0.11 0.02 -0.04 1.68 1.54 1m8vJ1 LYS 315 HE2 -0.00 -0.06 0.01 -0.04 2.99 2.89 1m8vJ1 LYS 315 HE3 -0.00 -0.08 0.02 -0.04 2.99 2.88 1m8vJ1 ASP 316 H 0.01 0.13 0.20 -0.55 8.40 8.19 1m8vJ1 ASP 316 HA 0.02 0.23 0.62 -0.75 4.63 4.74 1m8vJ1 ASP 316 HB2 0.01 -0.06 0.19 -0.04 2.71 2.81 1m8vJ1 ASP 316 HB3 0.02 0.03 0.06 -0.04 2.70 2.76 1m8vJ1 VAL 317 H 0.03 0.68 0.50 -0.55 8.24 8.90 1m8vJ1 VAL 317 HA 0.01 -0.00 1.01 -0.75 4.13 4.40 1m8vJ1 VAL 317 HB 0.00 -0.03 -0.08 -0.04 2.12 1.97 1m8vJ1 VAL 317 HG13 -0.01 0.03 -0.27 -0.04 0.97 0.69 1m8vJ1 VAL 317 HG23 0.02 -0.00 -0.27 -0.04 0.95 0.65 1m8vJ1 LEU 318 H 0.02 0.51 0.35 -0.55 8.37 8.70 1m8vJ1 LEU 318 HA 0.06 0.20 1.03 -0.75 4.35 4.90 1m8vJ1 LEU 318 HB2 0.03 0.02 -0.01 -0.04 1.64 1.64 1m8vJ1 LEU 318 HB3 0.03 -0.01 0.17 -0.04 1.64 1.79 1m8vJ1 LEU 318 HG 0.04 -0.06 -0.33 -0.04 1.64 1.25 1m8vJ1 LEU 318 HD13 0.06 0.06 -0.05 -0.04 0.93 0.95 1m8vJ1 LEU 318 HD23 0.02 0.00 -0.09 -0.04 0.89 0.79 1m8vJ1 VAL 319 H 0.12 0.82 0.25 -0.55 8.24 8.87 1m8vJ1 VAL 319 HA 0.05 0.26 1.10 -0.75 4.13 4.79 1m8vJ1 VAL 319 HB 0.17 -0.10 0.13 -0.04 2.12 2.28 1m8vJ1 VAL 319 HG13 0.04 -0.00 -0.17 -0.04 0.97 0.79 1m8vJ1 VAL 319 HG23 0.03 0.00 -0.25 -0.04 0.95 0.69 1m8vJ1 ILE 320 H 0.04 0.50 0.14 -0.55 8.25 8.38 1m8vJ1 ILE 320 HA 0.04 0.09 0.74 -0.75 4.18 4.30 1m8vJ1 ILE 320 HB 0.01 -0.11 0.18 -0.04 1.89 1.93 1m8vJ1 ILE 320 HG12 0.03 0.02 -0.10 -0.04 1.49 1.39 1m8vJ1 ILE 320 HG13 0.03 -0.04 -0.16 -0.04 1.21 1.00 1m8vJ1 ILE 320 HG23 -0.00 0.05 -0.09 -0.04 0.93 0.85 1m8vJ1 ILE 320 HD13 0.01 0.00 -0.09 -0.04 0.88 0.76 1m8vJ1 LEU 321 H -0.00 0.39 0.37 -0.55 8.37 8.58 1m8vJ1 LEU 321 HA -0.03 0.12 0.71 -0.75 4.35 4.39 1m8vJ1 LEU 321 HB2 -0.36 0.13 0.05 -0.04 1.64 1.42 1m8vJ1 LEU 321 HB3 -0.20 -0.11 0.14 -0.04 1.64 1.43 1m8vJ1 LEU 321 HG 0.28 0.01 -0.03 -0.04 1.64 1.86 1m8vJ1 LEU 321 HD13 0.23 -0.02 -0.08 -0.04 0.93 1.02 1m8vJ1 LEU 321 HD23 0.03 -0.01 -0.32 -0.04 0.89 0.55 1m8vJ1 LYS 322 H -0.08 0.65 0.25 -0.55 8.42 8.69 1m8vJ1 LYS 322 HA -0.06 0.14 0.57 -0.75 4.32 4.22 1m8vJ1 LYS 322 HB2 -0.04 -0.02 0.06 -0.04 1.87 1.83 1m8vJ1 LYS 322 HB3 -0.04 0.08 -0.04 -0.04 1.79 1.75 1m8vJ1 LYS 322 HG2 -0.05 0.19 0.09 -0.04 1.46 1.65 1m8vJ1 LYS 322 HG3 -0.06 -0.08 -0.05 -0.04 1.46 1.23 1m8vJ1 LYS 322 HD2 -0.02 -0.04 0.02 -0.04 1.69 1.61 1m8vJ1 LYS 322 HD3 -0.02 -0.05 -0.02 -0.04 1.68 1.55 1m8vJ1 LYS 322 HE2 -0.02 0.32 0.06 -0.04 2.99 3.32 1m8vJ1 LYS 322 HE3 -0.01 -0.08 0.01 -0.04 2.99 2.87 1m8vJ1 LYS 323 H -0.22 0.06 -0.11 -0.55 8.42 7.59 1m8vJ1 LYS 323 HA -0.10 0.10 0.35 -0.75 4.32 3.91 1m8vJ1 LYS 323 HB2 -0.22 -0.01 0.10 -0.04 1.87 1.70 1m8vJ1 LYS 323 HB3 -0.80 -0.05 -0.03 -0.04 1.79 0.87 1m8vJ1 LYS 323 HG2 0.08 -0.02 0.02 -0.04 1.46 1.50 1m8vJ1 LYS 323 HG3 0.01 -0.00 0.08 -0.04 1.46 1.51 1m8vJ1 LYS 323 HD2 -0.02 0.06 0.09 -0.04 1.69 1.78 1m8vJ1 LYS 323 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 1m8vJ1 LYS 323 HE2 0.07 0.01 0.04 -0.04 2.99 3.07 1m8vJ1 LYS 323 HE3 0.04 0.01 0.02 -0.04 2.99 3.02 1m8vJ1 GLY 324 H -0.20 0.25 -0.89 -0.55 8.43 7.04 1m8vJ1 GLY 324 HA2 -0.05 0.05 0.29 -0.51 4.01 3.79 1m8vJ1 GLY 324 HA3 -0.03 0.15 0.90 -0.51 4.01 4.53 1m8vJ1 PHE 325 H -0.28 0.07 -0.23 -0.55 8.34 7.34 1m8vJ1 PHE 325 HA -0.03 0.10 0.60 -0.75 4.62 4.54 1m8vJ1 PHE 325 HB2 -0.11 0.12 0.12 -0.04 3.15 3.24 1m8vJ1 PHE 325 HB3 -0.05 -0.04 0.10 -0.04 3.06 3.02 1m8vJ1 PHE 325 HD2 -0.14 0.04 -0.20 -0.04 7.28 6.94 1m8vJ1 PHE 325 HE2 0.10 0.01 -0.09 -0.04 7.38 7.36 1m8vJ1 PHE 325 HZ 0.08 0.00 -0.06 -0.04 7.32 7.31 1m8vJ1 GLU 326 H 0.16 0.59 0.37 -0.55 8.60 9.18 1m8vJ1 GLU 326 HA 0.16 0.09 1.01 -0.75 4.29 4.79 1m8vJ1 GLU 326 HB2 0.09 0.06 -0.07 -0.04 2.09 2.12 1m8vJ1 GLU 326 HB3 0.06 0.01 0.01 -0.04 1.99 2.03 1m8vJ1 GLU 326 HG2 0.06 -0.04 0.04 -0.04 2.34 2.37 1m8vJ1 GLU 326 HG3 0.05 -0.06 0.03 -0.04 2.34 2.31 1m8vJ1 PHE 327 H 0.40 0.47 0.36 -0.55 8.34 9.02 1m8vJ1 PHE 327 HA 0.12 0.29 1.03 -0.75 4.62 5.30 1m8vJ1 PHE 327 HB2 0.07 -0.02 0.05 -0.04 3.15 3.21 1m8vJ1 PHE 327 HB3 0.08 -0.00 -0.03 -0.04 3.06 3.06 1m8vJ1 PHE 327 HD2 0.14 0.02 -0.15 -0.04 7.28 7.26 1m8vJ1 PHE 327 HE2 0.11 0.00 -0.16 -0.04 7.38 7.29 1m8vJ1 PHE 327 HZ 0.07 0.01 -0.12 -0.04 7.32 7.25 1m8vJ1 ARG 328 H 0.22 0.36 0.39 -0.55 8.46 8.89 1m8vJ1 ARG 328 HA 0.10 0.23 0.98 -0.75 4.34 4.90 1m8vJ1 ARG 328 HB2 0.07 0.00 -0.12 -0.04 1.90 1.81 1m8vJ1 ARG 328 HB3 0.07 -0.06 0.11 -0.04 1.80 1.89 1m8vJ1 ARG 328 HG2 0.05 0.02 0.00 -0.04 1.67 1.70 1m8vJ1 ARG 328 HG3 0.05 0.07 0.10 -0.04 1.67 1.84 1m8vJ1 ARG 328 HD2 0.03 -0.02 -0.05 -0.04 3.22 3.14 1m8vJ1 ARG 328 HD3 0.03 0.01 -0.04 -0.04 3.22 3.18 1m8vJ1 GLY 329 H 0.06 0.54 0.36 -0.55 8.43 8.85 1m8vJ1 GLY 329 HA2 0.06 0.19 0.41 -0.51 4.01 4.15 1m8vJ1 GLY 329 HA3 0.08 0.02 0.40 -0.51 4.01 3.99 1m8vJ1 ARG 330 H 0.04 0.52 0.21 -0.55 8.46 8.68 1m8vJ1 ARG 330 HA 0.02 0.33 0.62 -0.75 4.34 4.55 1m8vJ1 ARG 330 HB2 0.02 -0.00 -0.01 -0.04 1.90 1.87 1m8vJ1 ARG 330 HB3 0.02 -0.00 0.18 -0.04 1.80 1.96 1m8vJ1 ARG 330 HG2 0.01 -0.04 -0.31 -0.04 1.67 1.29 1m8vJ1 ARG 330 HG3 0.01 0.04 -0.35 -0.04 1.67 1.33 1m8vJ1 ARG 330 HD2 0.01 0.03 -0.07 -0.04 3.22 3.15 1m8vJ1 ARG 330 HD3 0.01 0.02 -0.10 -0.04 3.22 3.11 1m8vJ1 LEU 331 H 0.01 0.78 0.36 -0.55 8.37 8.97 1m8vJ1 LEU 331 HA 0.02 0.19 0.70 -0.75 4.35 4.51 1m8vJ1 LEU 331 HB2 0.00 0.01 0.06 -0.04 1.64 1.67 1m8vJ1 LEU 331 HB3 -0.00 0.07 0.09 -0.04 1.64 1.76 1m8vJ1 LEU 331 HG 0.06 -0.13 -0.16 -0.04 1.64 1.37 1m8vJ1 LEU 331 HD13 0.04 0.08 0.07 -0.04 0.93 1.07 1m8vJ1 LEU 331 HD23 -0.06 0.00 -0.16 -0.04 0.89 0.63 1m8vJ1 ILE 332 H 0.03 0.66 0.39 -0.55 8.25 8.78 1m8vJ1 ILE 332 HA 0.02 0.14 1.05 -0.75 4.18 4.63 1m8vJ1 ILE 332 HB 0.01 -0.01 0.16 -0.04 1.89 2.00 1m8vJ1 ILE 332 HG12 0.01 0.07 -0.24 -0.04 1.49 1.30 1m8vJ1 ILE 332 HG13 0.01 -0.02 -0.29 -0.04 1.21 0.87 1m8vJ1 ILE 332 HG23 0.01 0.03 -0.18 -0.04 0.93 0.75 1m8vJ1 ILE 332 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.71 1m8vJ1 GLY 333 H 0.08 0.22 0.18 -0.55 8.43 8.36 1m8vJ1 GLY 333 HA2 0.03 0.10 0.40 -0.51 4.01 4.02 1m8vJ1 GLY 333 HA3 0.00 0.08 0.41 -0.51 4.01 3.99 1m8vJ1 TYR 334 H -0.23 0.38 0.24 -0.55 8.29 8.12 1m8vJ1 TYR 334 HA 0.00 0.23 0.53 -0.75 4.56 4.57 1m8vJ1 TYR 334 HB2 0.01 0.04 0.14 -0.04 3.06 3.21 1m8vJ1 TYR 334 HB3 -0.00 0.10 -0.13 -0.04 2.98 2.91 1m8vJ1 TYR 334 HD2 0.00 0.00 -0.29 -0.04 7.15 6.82 1m8vJ1 TYR 334 HE2 0.03 0.02 -0.12 -0.04 6.85 6.73 1m8vJ1 ASP 335 H 0.18 0.38 0.29 -0.55 8.40 8.70 1m8vJ1 ASP 335 HA -0.15 0.24 0.70 -0.75 4.63 4.67 1m8vJ1 ASP 335 HB2 -0.03 -0.03 0.20 -0.04 2.71 2.80 1m8vJ1 ASP 335 HB3 -0.03 0.15 -0.12 -0.04 2.70 2.66 1m8vJ1 ILE 336 H -0.09 0.22 0.17 -0.55 8.25 7.99 1m8vJ1 ILE 336 HA 0.02 0.14 0.41 -0.75 4.18 4.00 1m8vJ1 ILE 336 HB -0.09 0.01 0.15 -0.04 1.89 1.92 1m8vJ1 ILE 336 HG12 -0.06 0.04 0.08 -0.04 1.49 1.50 1m8vJ1 ILE 336 HG13 -0.01 0.00 0.10 -0.04 1.21 1.26 1m8vJ1 ILE 336 HG23 -0.34 0.01 -0.10 -0.04 0.93 0.45 1m8vJ1 ILE 336 HD13 -0.04 0.01 0.02 -0.04 0.88 0.83 1m8vJ1 HIS 337 H -0.06 -0.02 -0.34 -0.55 8.41 7.46 1m8vJ1 HIS 337 HA 0.01 0.22 0.61 -0.75 4.63 4.71 1m8vJ1 HIS 337 HB2 0.01 -0.15 -0.02 -0.04 3.26 3.06 1m8vJ1 HIS 337 HB3 0.00 0.05 0.05 -0.04 3.20 3.26 1m8vJ1 HIS 337 HD2 -0.00 -0.03 -0.01 -0.04 6.97 6.89 1m8vJ1 HIS 337 HE1 -0.00 0.05 -0.03 -0.04 7.75 7.73 1m8vJ1 LEU 338 H 0.10 0.34 -0.29 -0.55 8.37 7.97 1m8vJ1 LEU 338 HA 0.09 0.10 0.26 -0.75 4.35 4.05 1m8vJ1 LEU 338 HB2 0.05 0.53 0.42 -0.04 1.64 2.60 1m8vJ1 LEU 338 HB3 0.03 -0.04 0.25 -0.04 1.64 1.84 1m8vJ1 LEU 338 HG 0.03 0.03 -0.24 -0.04 1.64 1.42 1m8vJ1 LEU 338 HD13 0.01 0.00 -0.04 -0.04 0.93 0.87 1m8vJ1 LEU 338 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 1m8vJ1 ASN 339 H 0.12 -0.11 -0.06 -0.55 8.53 7.93 1m8vJ1 ASN 339 HA 0.02 0.15 0.68 -0.75 4.76 4.87 1m8vJ1 ASN 339 HB2 0.07 -0.10 0.03 -0.04 2.88 2.84 1m8vJ1 ASN 339 HB3 0.02 0.10 -0.11 -0.04 2.79 2.76 1m8vJ1 ASN 339 HD21 -0.06 0.07 -0.03 -0.04 7.03 6.96 1m8vJ1 ASN 339 HD22 0.16 -0.05 -0.03 -0.04 7.74 7.79 1m8vJ1 VAL 340 H -0.01 0.38 0.27 -0.55 8.24 8.34 1m8vJ1 VAL 340 HA 0.09 0.26 1.06 -0.75 4.13 4.78 1m8vJ1 VAL 340 HB 0.03 0.05 0.04 -0.04 2.12 2.20 1m8vJ1 VAL 340 HG13 0.04 0.06 -0.27 -0.04 0.97 0.75 1m8vJ1 VAL 340 HG23 -0.03 -0.01 -0.13 -0.04 0.95 0.74 1m8vJ1 VAL 341 H 0.04 0.63 0.27 -0.55 8.24 8.63 1m8vJ1 VAL 341 HA -0.04 0.31 1.13 -0.75 4.13 4.79 1m8vJ1 VAL 341 HB 0.01 -0.07 -0.07 -0.04 2.12 1.95 1m8vJ1 VAL 341 HG13 -0.01 0.02 -0.23 -0.04 0.97 0.71 1m8vJ1 VAL 341 HG23 -0.01 -0.01 -0.35 -0.04 0.95 0.54 1m8vJ1 LEU 342 H -0.04 0.53 0.27 -0.55 8.37 8.59 1m8vJ1 LEU 342 HA 0.02 0.47 0.99 -0.75 4.35 5.07 1m8vJ1 LEU 342 HB2 0.01 -0.08 -0.08 -0.04 1.64 1.44 1m8vJ1 LEU 342 HB3 0.05 0.02 -0.23 -0.04 1.64 1.44 1m8vJ1 LEU 342 HG -0.03 -0.07 -0.40 -0.04 1.64 1.10 1m8vJ1 LEU 342 HD13 0.06 -0.01 -0.38 -0.04 0.93 0.56 1m8vJ1 LEU 342 HD23 0.02 0.03 -0.48 -0.04 0.89 0.43 1m8vJ1 ALA 343 H 0.03 0.58 0.30 -0.55 8.40 8.77 1m8vJ1 ALA 343 HA 0.04 0.20 1.07 -0.75 4.34 4.90 1m8vJ1 ALA 343 HB3 0.02 -0.00 0.10 -0.04 1.41 1.49 1m8vJ1 ASP 344 H 0.06 0.69 0.29 -0.55 8.40 8.89 1m8vJ1 ASP 344 HA 0.05 -0.03 0.36 -0.75 4.63 4.26 1m8vJ1 ASP 344 HB2 0.03 0.12 0.07 -0.04 2.71 2.90 1m8vJ1 ASP 344 HB3 0.03 -0.03 0.20 -0.04 2.70 2.86 1m8vJ1 ALA 345 H 0.14 0.63 0.05 -0.55 8.40 8.67 1m8vJ1 ALA 345 HA 0.13 0.42 1.01 -0.75 4.34 5.14 1m8vJ1 ALA 345 HB3 0.23 -0.06 -0.15 -0.04 1.41 1.38 1m8vJ1 GLU 346 H 0.17 0.57 0.42 -0.55 8.60 9.22 1m8vJ1 GLU 346 HA 0.06 0.28 1.16 -0.75 4.29 5.03 1m8vJ1 GLU 346 HB2 0.04 -0.05 0.06 -0.04 2.09 2.10 1m8vJ1 GLU 346 HB3 0.00 0.01 0.02 -0.04 1.99 1.98 1m8vJ1 GLU 346 HG2 0.02 0.03 -0.21 -0.04 2.34 2.14 1m8vJ1 GLU 346 HG3 0.05 0.07 -0.19 -0.04 2.34 2.23 1m8vJ1 MET 347 H -0.04 0.61 0.27 -0.55 8.47 8.77 1m8vJ1 MET 347 HA -0.44 0.11 0.72 -0.75 4.52 4.15 1m8vJ1 MET 347 HB2 -0.09 -0.00 -0.04 -0.04 2.15 1.98 1m8vJ1 MET 347 HB3 -0.19 -0.09 0.11 -0.04 2.03 1.82 1m8vJ1 MET 347 HG2 -0.47 0.02 -0.31 -0.04 2.63 1.83 1m8vJ1 MET 347 HG3 -0.95 -0.01 -0.12 -0.04 2.56 1.44 1m8vJ1 MET 347 HE3 -0.08 -0.00 -0.10 -0.04 2.10 1.87 1m8vJ1 ILE 348 H -0.11 0.99 0.41 -0.55 8.25 8.98 1m8vJ1 ILE 348 HA -0.05 0.19 0.82 -0.75 4.18 4.39 1m8vJ1 ILE 348 HB 0.01 0.09 0.15 -0.04 1.89 2.10 1m8vJ1 ILE 348 HG12 -0.01 -0.02 -0.32 -0.04 1.49 1.10 1m8vJ1 ILE 348 HG13 0.01 0.08 -0.24 -0.04 1.21 1.02 1m8vJ1 ILE 348 HG23 0.00 -0.04 -0.34 -0.04 0.93 0.52 1m8vJ1 ILE 348 HD13 0.02 0.00 -0.15 -0.04 0.88 0.72 1m8vJ1 GLN 349 H -0.05 0.73 0.20 -0.55 8.47 8.80 1m8vJ1 GLN 349 HA 0.04 0.08 0.94 -0.75 4.36 4.67 1m8vJ1 GLN 349 HB2 -0.12 -0.02 -0.01 -0.04 2.15 1.95 1m8vJ1 GLN 349 HB3 -0.05 0.06 0.13 -0.04 2.02 2.11 1m8vJ1 GLN 349 HG2 -0.04 -0.04 -0.01 -0.04 2.40 2.27 1m8vJ1 GLN 349 HG3 -0.09 0.02 -0.02 -0.04 2.39 2.26 1m8vJ1 GLN 349 HE21 0.02 0.02 -0.06 -0.04 6.97 6.91 1m8vJ1 GLN 349 HE22 -0.01 0.00 -0.04 -0.04 7.69 7.61 1m8vJ1 ASP 350 H 0.04 0.21 0.08 -0.55 8.40 8.17 1m8vJ1 ASP 350 HA 0.02 0.06 0.31 -0.75 4.63 4.26 1m8vJ1 ASP 350 HB2 0.00 0.15 -0.20 -0.04 2.71 2.62 1m8vJ1 ASP 350 HB3 0.00 0.02 0.23 -0.04 2.70 2.92 1m8vJ1 GLY 351 H 0.01 0.05 -0.33 -0.55 8.43 7.61 1m8vJ1 GLY 351 HA2 0.00 -0.00 0.22 -0.51 4.01 3.72 1m8vJ1 GLY 351 HA3 0.00 0.17 0.51 -0.51 4.01 4.18 1m8vJ1 GLU 352 H -0.01 0.39 -0.48 -0.55 8.60 7.95 1m8vJ1 GLU 352 HA -0.02 0.19 1.03 -0.75 4.29 4.73 1m8vJ1 GLU 352 HB2 -0.02 0.06 -0.01 -0.04 2.09 2.08 1m8vJ1 GLU 352 HB3 -0.02 0.02 -0.03 -0.04 1.99 1.91 1m8vJ1 GLU 352 HG2 -0.01 0.08 -0.28 -0.04 2.34 2.09 1m8vJ1 GLU 352 HG3 -0.01 -0.01 -0.07 -0.04 2.34 2.20 1m8vJ1 VAL 353 H -0.02 0.16 0.12 -0.55 8.24 7.94 1m8vJ1 VAL 353 HA -0.05 0.15 0.53 -0.75 4.13 4.01 1m8vJ1 VAL 353 HB -0.03 0.01 0.16 -0.04 2.12 2.21 1m8vJ1 VAL 353 HG13 -0.05 -0.01 -0.13 -0.04 0.97 0.74 1m8vJ1 VAL 353 HG23 -0.02 0.01 -0.00 -0.04 0.95 0.90 1m8vJ1 VAL 354 H -0.10 0.62 0.48 -0.55 8.24 8.69 1m8vJ1 VAL 354 HA -0.07 0.19 0.87 -0.75 4.13 4.36 1m8vJ1 VAL 354 HB -0.11 -0.03 0.13 -0.04 2.12 2.06 1m8vJ1 VAL 354 HG13 -0.08 0.04 -0.01 -0.04 0.97 0.88 1m8vJ1 VAL 354 HG23 -0.19 0.03 -0.06 -0.04 0.95 0.69 1m8vJ1 LYS 355 H -0.12 0.21 0.17 -0.55 8.42 8.13 1m8vJ1 LYS 355 HA -0.17 0.10 0.39 -0.75 4.32 3.88 1m8vJ1 LYS 355 HB2 -0.15 0.20 -0.26 -0.04 1.87 1.62 1m8vJ1 LYS 355 HB3 -0.22 -0.11 -0.11 -0.04 1.79 1.31 1m8vJ1 LYS 355 HG2 -0.72 0.05 0.01 -0.04 1.46 0.76 1m8vJ1 LYS 355 HG3 -0.25 -0.01 0.20 -0.04 1.46 1.36 1m8vJ1 LYS 355 HD2 0.03 -0.06 -0.02 -0.04 1.69 1.60 1m8vJ1 LYS 355 HD3 -0.07 -0.01 0.04 -0.04 1.68 1.60 1m8vJ1 LYS 355 HE2 -0.08 0.00 0.10 -0.04 2.99 2.98 1m8vJ1 LYS 355 HE3 -0.09 0.17 0.07 -0.04 2.99 3.09 1m8vJ1 ARG 356 H -0.36 0.24 0.20 -0.55 8.46 7.98 1m8vJ1 ARG 356 HA -0.16 0.33 1.14 -0.75 4.34 4.90 1m8vJ1 ARG 356 HB2 -0.13 -0.04 0.04 -0.04 1.90 1.73 1m8vJ1 ARG 356 HB3 -0.07 0.02 -0.03 -0.04 1.80 1.68 1m8vJ1 ARG 356 HG2 -0.05 0.09 -0.07 -0.04 1.67 1.60 1m8vJ1 ARG 356 HG3 -0.08 -0.06 -0.26 -0.04 1.67 1.22 1m8vJ1 ARG 356 HD2 -0.04 -0.02 -0.07 -0.04 3.22 3.05 1m8vJ1 ARG 356 HD3 -0.02 0.02 -0.08 -0.04 3.22 3.09 1m8vJ1 TYR 357 H 0.08 0.83 0.25 -0.55 8.29 8.90 1m8vJ1 TYR 357 HA 0.03 0.15 0.90 -0.75 4.56 4.89 1m8vJ1 TYR 357 HB2 0.09 -0.06 -0.10 -0.04 3.06 2.95 1m8vJ1 TYR 357 HB3 0.05 0.04 -0.16 -0.04 2.98 2.87 1m8vJ1 TYR 357 HD2 0.14 -0.00 -0.20 -0.04 7.15 7.04 1m8vJ1 TYR 357 HE2 0.10 -0.01 -0.15 -0.04 6.85 6.75 1m8vJ1 GLY 358 H 0.10 0.23 0.15 -0.55 8.43 8.37 1m8vJ1 GLY 358 HA2 0.05 0.05 0.49 -0.51 4.01 4.10 1m8vJ1 GLY 358 HA3 0.05 0.09 0.40 -0.51 4.01 4.04 1m8vJ1 LYS 359 H 0.11 0.18 -0.16 -0.55 8.42 7.99 1m8vJ1 LYS 359 HA 0.04 0.36 0.80 -0.75 4.32 4.77 1m8vJ1 LYS 359 HB2 0.03 0.05 -0.26 -0.04 1.87 1.65 1m8vJ1 LYS 359 HB3 0.02 -0.05 -0.02 -0.04 1.79 1.70 1m8vJ1 LYS 359 HG2 0.00 -0.03 -0.17 -0.04 1.46 1.22 1m8vJ1 LYS 359 HG3 0.01 0.05 -0.04 -0.04 1.46 1.44 1m8vJ1 LYS 359 HD2 0.01 -0.04 -0.10 -0.04 1.69 1.52 1m8vJ1 LYS 359 HD3 0.00 0.00 -0.11 -0.04 1.68 1.53 1m8vJ1 LYS 359 HE2 0.01 0.03 -0.04 -0.04 2.99 2.95 1m8vJ1 LYS 359 HE3 0.02 -0.03 -0.07 -0.04 2.99 2.87 1m8vJ1 ILE 360 H -0.01 0.67 0.28 -0.55 8.25 8.64 1m8vJ1 ILE 360 HA -0.09 0.14 0.83 -0.75 4.18 4.30 1m8vJ1 ILE 360 HB -0.22 0.01 -0.25 -0.04 1.89 1.39 1m8vJ1 ILE 360 HG12 -0.35 0.00 -0.39 -0.04 1.49 0.72 1m8vJ1 ILE 360 HG13 -0.29 0.02 0.01 -0.04 1.21 0.90 1m8vJ1 ILE 360 HG23 -0.12 0.00 -0.12 -0.04 0.93 0.64 1m8vJ1 ILE 360 HD13 -0.73 -0.00 -0.15 -0.04 0.88 -0.04 1m8vJ1 VAL 361 H -0.11 0.20 0.12 -0.55 8.24 7.91 1m8vJ1 VAL 361 HA -0.08 0.24 0.90 -0.75 4.13 4.44 1m8vJ1 VAL 361 HB -0.06 -0.01 0.11 -0.04 2.12 2.12 1m8vJ1 VAL 361 HG13 -0.04 -0.01 -0.23 -0.04 0.97 0.66 1m8vJ1 VAL 361 HG23 -0.04 0.01 -0.11 -0.04 0.95 0.77 1m8vJ1 ILE 362 H -0.10 0.75 0.25 -0.55 8.25 8.61 1m8vJ1 ILE 362 HA -0.15 0.19 1.00 -0.75 4.18 4.46 1m8vJ1 ILE 362 HB -0.14 -0.01 0.06 -0.04 1.89 1.76 1m8vJ1 ILE 362 HG12 -0.59 0.02 -0.25 -0.04 1.49 0.64 1m8vJ1 ILE 362 HG13 -0.33 0.01 -0.32 -0.04 1.21 0.52 1m8vJ1 ILE 362 HG23 -0.13 0.01 -0.31 -0.04 0.93 0.46 1m8vJ1 ILE 362 HD13 -0.57 0.00 -0.16 -0.04 0.88 0.10 1m8vJ1 ARG 363 H -0.07 0.22 0.12 -0.55 8.46 8.18 1m8vJ1 ARG 363 HA -0.03 0.01 0.40 -0.75 4.34 3.96 1m8vJ1 ARG 363 HB2 -0.04 0.06 0.20 -0.04 1.90 2.08 1m8vJ1 ARG 363 HB3 -0.03 -0.09 0.09 -0.04 1.80 1.73 1m8vJ1 ARG 363 HG2 -0.05 -0.01 0.04 -0.04 1.67 1.61 1m8vJ1 ARG 363 HG3 -0.04 0.06 0.04 -0.04 1.67 1.68 1m8vJ1 ARG 363 HD2 -0.03 0.05 0.01 -0.04 3.22 3.21 1m8vJ1 ARG 363 HD3 -0.03 -0.05 -0.00 -0.04 3.22 3.09 1m8vJ1 GLY 364 H 0.00 0.06 0.12 -0.55 8.43 8.07 1m8vJ1 GLY 364 HA2 -0.00 0.11 0.25 -0.51 4.01 3.86 1m8vJ1 GLY 364 HA3 0.03 0.11 -0.11 -0.51 4.01 3.53 1m8vJ1 ASP 365 H -0.01 -0.10 -1.00 -0.55 8.40 6.74 1m8vJ1 ASP 365 HA -0.00 0.15 0.44 -0.75 4.63 4.46 1m8vJ1 ASP 365 HB2 -0.02 -0.07 0.00 -0.04 2.71 2.58 1m8vJ1 ASP 365 HB3 -0.02 -0.01 -0.04 -0.04 2.70 2.59 1m8vJ1 ASN 366 H -0.02 0.57 -0.07 -0.55 8.53 8.47 1m8vJ1 ASN 366 HA -0.02 0.17 0.69 -0.75 4.76 4.84 1m8vJ1 ASN 366 HB2 -0.01 0.05 -0.01 -0.04 2.88 2.86 1m8vJ1 ASN 366 HB3 -0.03 -0.12 0.13 -0.04 2.79 2.74 1m8vJ1 ASN 366 HD21 -0.01 -0.05 0.02 -0.04 7.03 6.95 1m8vJ1 ASN 366 HD22 -0.02 0.24 0.12 -0.04 7.74 8.04 1m8vJ1 VAL 367 H -0.01 0.25 -0.48 -0.55 8.24 7.45 1m8vJ1 VAL 367 HA -0.01 0.00 0.52 -0.75 4.13 3.89 1m8vJ1 VAL 367 HB -0.00 0.25 0.07 -0.04 2.12 2.40 1m8vJ1 VAL 367 HG13 0.00 0.01 -0.34 -0.04 0.97 0.60 1m8vJ1 VAL 367 HG23 -0.01 -0.02 -0.12 -0.04 0.95 0.76 1m8vJ1 LEU 368 H -0.01 0.62 0.40 -0.55 8.37 8.83 1m8vJ1 LEU 368 HA -0.01 0.14 0.83 -0.75 4.35 4.55 1m8vJ1 LEU 368 HB2 -0.03 -0.09 -0.29 -0.04 1.64 1.20 1m8vJ1 LEU 368 HB3 -0.01 0.09 0.02 -0.04 1.64 1.69 1m8vJ1 LEU 368 HG -0.01 -0.02 0.00 -0.04 1.64 1.57 1m8vJ1 LEU 368 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.86 1m8vJ1 LEU 368 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.73 1m8vJ1 ALA 369 H 0.00 0.40 0.35 -0.55 8.40 8.60 1m8vJ1 ALA 369 HA -0.00 0.12 0.52 -0.75 4.34 4.22 1m8vJ1 ALA 369 HB3 -0.00 0.03 -0.05 -0.04 1.41 1.35 1m8vJ1 ILE 370 H -0.00 0.33 0.20 -0.55 8.25 8.23 1m8vJ1 ILE 370 HA 0.01 0.35 0.99 -0.75 4.18 4.78 1m8vJ1 ILE 370 HB -0.02 -0.03 0.04 -0.04 1.89 1.85 1m8vJ1 ILE 370 HG12 0.01 -0.01 -0.01 -0.04 1.49 1.44 1m8vJ1 ILE 370 HG13 0.00 -0.01 -0.52 -0.04 1.21 0.64 1m8vJ1 ILE 370 HG23 -0.01 0.00 -0.19 -0.04 0.93 0.69 1m8vJ1 ILE 370 HD13 -0.01 0.00 -0.11 -0.04 0.88 0.72 1m8vJ1 SER 371 H 0.01 0.46 0.32 -0.55 8.46 8.70 1m8vJ1 SER 371 HA -0.00 0.24 0.91 -0.75 4.49 4.88 1m8vJ1 SER 371 HB2 0.01 -0.01 -0.14 -0.04 3.95 3.76 1m8vJ1 SER 371 HB3 0.01 -0.08 0.05 -0.04 3.93 3.87 1m8vJ1 PRO 372 HA -0.00 0.09 0.65 -0.51 4.44 4.67 1m8vJ1 PRO 372 HB2 -0.01 0.01 0.14 -0.04 2.28 2.38 1m8vJ1 PRO 372 HB3 -0.01 0.09 0.08 -0.04 2.02 2.14 1m8vJ1 PRO 372 HG2 -0.02 0.05 0.04 -0.04 2.03 2.07 1m8vJ1 PRO 372 HG3 -0.02 0.04 -0.03 -0.04 2.03 1.98 1m8vJ1 PRO 372 HD2 -0.01 0.12 0.20 -0.04 3.68 3.95 1m8vJ1 PRO 372 HD3 -0.01 0.17 0.17 -0.04 3.65 3.93 1m8vJ1 THR 373 H 0.01 0.45 0.23 -0.55 8.28 8.43 1m8vJ1 THR 373 HA 0.01 0.03 0.08 -0.75 4.39 3.75 1m8vJ1 THR 373 HB 0.01 0.11 0.02 -0.04 4.32 4.42 1m8vJ1 THR 373 HG23 0.01 -0.01 0.02 -0.04 1.22 1.20