============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 14 0.840 74.636 93.422 237.720 -99.200 -91.000 PHE 18 1.000 69.182 101.807 249.256 -99.200 -91.000 TYR 26 0.840 69.780 121.979 241.884 -99.200 -91.000 HIS 37 0.900 58.955 108.520 244.835 -99.200 -91.000 HIS 39 0.900 58.269 110.824 240.351 -99.200 -91.000 HIS 51 0.900 67.598 120.049 253.417 -99.200 -91.000 HIS 61 0.900 75.215 108.261 248.504 -99.200 -91.000 PHE 62 1.000 72.356 104.573 241.842 -99.200 -91.000 PHE 71 1.000 67.372 105.684 238.394 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z8yD1 LEU 295 HA -0.01 -0.06 0.24 -0.75 4.35 3.76 1z8yD1 LEU 295 HB2 0.01 -0.06 0.01 -0.04 1.64 1.56 1z8yD1 LEU 295 HB3 0.00 0.04 -0.04 -0.04 1.64 1.60 1z8yD1 LEU 295 HG 0.00 -0.00 0.04 -0.04 1.64 1.64 1z8yD1 LEU 295 HD13 0.00 0.00 -0.01 -0.04 0.93 0.88 1z8yD1 LEU 295 HD23 -0.00 0.00 0.03 -0.04 0.89 0.88 1z8yD1 VAL 296 H -0.03 0.17 0.20 -0.55 8.24 8.03 1z8yD1 VAL 296 HA 0.02 0.29 1.06 -0.75 4.13 4.75 1z8yD1 VAL 296 HB -0.23 0.01 -0.02 -0.04 2.12 1.84 1z8yD1 VAL 296 HG13 -0.07 0.02 0.12 -0.04 0.97 1.00 1z8yD1 VAL 296 HG23 -0.12 -0.00 -0.07 -0.04 0.95 0.72 1z8yD1 SER 297 H 0.10 0.54 0.41 -0.55 8.46 8.97 1z8yD1 SER 297 HA 0.03 0.23 1.17 -0.75 4.49 5.17 1z8yD1 SER 297 HB2 0.04 0.02 0.08 -0.04 3.95 4.04 1z8yD1 SER 297 HB3 0.03 -0.02 0.07 -0.04 3.93 3.97 1z8yD1 THR 298 H 0.03 0.19 0.13 -0.55 8.28 8.08 1z8yD1 THR 298 HA 0.02 0.03 0.43 -0.75 4.39 4.11 1z8yD1 THR 298 HB 0.02 -0.04 -0.05 -0.04 4.32 4.21 1z8yD1 THR 298 HG23 0.04 0.12 0.12 -0.04 1.22 1.46 1z8yD1 VAL 299 H 0.09 0.44 0.21 -0.55 8.24 8.43 1z8yD1 VAL 299 HA 0.12 0.41 0.69 -0.75 4.13 4.60 1z8yD1 VAL 299 HB 0.04 0.13 0.03 -0.04 2.12 2.28 1z8yD1 VAL 299 HG13 0.08 -0.04 -0.28 -0.04 0.97 0.69 1z8yD1 VAL 299 HG23 0.07 -0.05 -0.18 -0.04 0.95 0.75 1z8yD1 LYS 300 H 0.06 0.39 0.34 -0.55 8.42 8.66 1z8yD1 LYS 300 HA 0.02 0.25 1.11 -0.75 4.32 4.94 1z8yD1 LYS 300 HB2 0.01 -0.00 -0.09 -0.04 1.87 1.74 1z8yD1 LYS 300 HB3 0.01 -0.03 0.01 -0.04 1.79 1.74 1z8yD1 LYS 300 HG2 -0.00 0.07 -0.26 -0.04 1.46 1.23 1z8yD1 LYS 300 HG3 -0.01 -0.01 0.11 -0.04 1.46 1.51 1z8yD1 LYS 300 HD2 -0.00 -0.02 -0.07 -0.04 1.69 1.55 1z8yD1 LYS 300 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.62 1z8yD1 LYS 300 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.91 1z8yD1 LYS 300 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.96 1z8yD1 CYS 301 H -0.01 0.23 0.20 -0.55 8.50 8.37 1z8yD1 CYS 301 HA 0.02 0.19 0.84 -0.75 4.58 4.87 1z8yD1 CYS 301 HB2 -0.00 -0.02 -0.17 -0.04 2.97 2.74 1z8yD1 CYS 301 HB3 -0.06 0.13 0.08 -0.04 2.97 3.08 1z8yD1 GLU 302 H 0.01 0.60 0.20 -0.55 8.60 8.87 1z8yD1 GLU 302 HA -0.02 0.15 1.07 -0.75 4.29 4.74 1z8yD1 GLU 302 HB2 0.01 0.07 0.19 -0.04 2.09 2.31 1z8yD1 GLU 302 HB3 0.00 0.08 0.06 -0.04 1.99 2.09 1z8yD1 GLU 302 HG2 -0.01 0.02 0.01 -0.04 2.34 2.32 1z8yD1 GLU 302 HG3 -0.00 -0.06 -0.32 -0.04 2.34 1.91 1z8yD1 VAL 303 H -0.02 0.16 0.16 -0.55 8.24 7.98 1z8yD1 VAL 303 HA 0.07 0.05 0.53 -0.75 4.13 4.03 1z8yD1 VAL 303 HB -0.02 0.09 0.02 -0.04 2.12 2.18 1z8yD1 VAL 303 HG13 0.10 -0.02 -0.13 -0.04 0.97 0.88 1z8yD1 VAL 303 HG23 -0.12 -0.03 -0.09 -0.04 0.95 0.67 1z8yD1 SER 304 H 0.16 -0.03 0.19 -0.55 8.46 8.23 1z8yD1 SER 304 HA 0.05 0.20 0.93 -0.75 4.49 4.92 1z8yD1 SER 304 HB2 0.05 0.10 -0.01 -0.04 3.95 4.05 1z8yD1 SER 304 HB3 0.08 -0.13 0.24 -0.04 3.93 4.08 1z8yD1 GLU 305 H 0.16 -0.27 0.33 -0.55 8.60 8.28 1z8yD1 GLU 305 HA 0.07 0.38 1.15 -0.75 4.29 5.14 1z8yD1 GLU 305 HB2 0.03 -0.16 0.09 -0.04 2.09 2.01 1z8yD1 GLU 305 HB3 0.03 0.04 0.07 -0.04 1.99 2.08 1z8yD1 GLU 305 HG2 0.04 -0.03 -0.26 -0.04 2.34 2.05 1z8yD1 GLU 305 HG3 0.03 0.01 -0.05 -0.04 2.34 2.29 1z8yD1 CYS 306 H 0.06 0.32 0.14 -0.55 8.50 8.47 1z8yD1 CYS 306 HA 0.19 0.10 0.52 -0.75 4.58 4.64 1z8yD1 CYS 306 HB2 0.11 0.02 -0.17 -0.04 2.97 2.88 1z8yD1 CYS 306 HB3 0.01 0.07 0.22 -0.04 2.97 3.23 1z8yD1 THR 307 H 0.01 0.36 -0.01 -0.55 8.28 8.09 1z8yD1 THR 307 HA 0.01 0.44 0.94 -0.75 4.39 5.02 1z8yD1 THR 307 HB 0.00 0.05 -0.04 -0.04 4.32 4.29 1z8yD1 THR 307 HG23 0.08 -0.14 -0.10 -0.04 1.22 1.02 1z8yD1 TYR 308 H 0.25 0.26 0.21 -0.55 8.29 8.46 1z8yD1 TYR 308 HA 0.02 0.31 0.42 -0.75 4.56 4.56 1z8yD1 TYR 308 HB2 0.01 -0.08 0.10 -0.04 3.06 3.05 1z8yD1 TYR 308 HB3 0.00 -0.11 0.00 -0.04 2.98 2.84 1z8yD1 TYR 308 HD2 0.01 -0.05 -0.11 -0.04 7.15 6.97 1z8yD1 TYR 308 HE2 0.02 -0.11 -0.35 -0.04 6.85 6.36 1z8yD1 SER 309 H 0.11 -0.03 -0.29 -0.55 8.46 7.71 1z8yD1 SER 309 HA 0.05 -0.11 0.25 -0.75 4.49 3.93 1z8yD1 SER 309 HB2 0.02 0.10 -0.01 -0.04 3.95 4.02 1z8yD1 SER 309 HB3 0.04 -0.12 0.07 -0.04 3.93 3.88 1z8yD1 ALA 310 H 0.01 0.01 0.15 -0.55 8.40 8.01 1z8yD1 ALA 310 HA -0.06 -0.01 0.42 -0.75 4.34 3.93 1z8yD1 ALA 310 HB3 -0.03 -0.02 0.06 -0.04 1.41 1.38 1z8yD1 ASP 311 H -0.21 -0.05 0.13 -0.55 8.40 7.73 1z8yD1 ASP 311 HA -0.38 -0.11 0.41 -0.75 4.63 3.79 1z8yD1 ASP 311 HB2 0.01 0.27 0.28 -0.04 2.71 3.24 1z8yD1 ASP 311 HB3 0.13 0.00 0.17 -0.04 2.70 2.96 1z8yD1 PHE 312 H -0.67 -0.19 0.08 -0.55 8.34 7.01 1z8yD1 PHE 312 HA -0.09 0.01 0.59 -0.75 4.62 4.39 1z8yD1 PHE 312 HB2 -0.08 0.07 -0.27 -0.04 3.15 2.83 1z8yD1 PHE 312 HB3 -0.11 0.10 -0.03 -0.04 3.06 2.98 1z8yD1 PHE 312 HD2 -0.04 0.08 -0.40 -0.04 7.28 6.88 1z8yD1 PHE 312 HE2 -0.03 -0.05 -0.16 -0.04 7.38 7.10 1z8yD1 PHE 312 HZ -0.03 0.03 -0.15 -0.04 7.32 7.13 1z8yD1 GLY 313 H -0.17 1.04 0.54 -0.55 8.43 9.29 1z8yD1 GLY 313 HA2 -0.09 0.00 0.38 -0.51 4.01 3.80 1z8yD1 GLY 313 HA3 -0.09 0.03 0.35 -0.51 4.01 3.78 1z8yD1 GLY 314 H -0.12 0.05 -0.02 -0.55 8.43 7.80 1z8yD1 GLY 314 HA2 -0.02 -0.24 0.09 -0.51 4.01 3.33 1z8yD1 GLY 314 HA3 -0.44 0.26 0.15 -0.51 4.01 3.46 1z8yD1 MET 315 H 0.23 -0.20 0.25 -0.55 8.47 8.20 1z8yD1 MET 315 HA 0.00 0.30 1.10 -0.75 4.52 5.16 1z8yD1 MET 315 HB2 0.02 0.03 -0.05 -0.04 2.15 2.12 1z8yD1 MET 315 HB3 0.06 -0.14 0.19 -0.04 2.03 2.11 1z8yD1 MET 315 HG2 0.00 -0.04 -0.03 -0.04 2.63 2.51 1z8yD1 MET 315 HG3 0.01 0.04 -0.39 -0.04 2.56 2.18 1z8yD1 MET 315 HE3 0.05 -0.03 -0.02 -0.04 2.10 2.05 1z8yD1 ALA 316 H 0.45 0.16 -0.07 -0.55 8.40 8.39 1z8yD1 ALA 316 HA 0.16 0.08 0.69 -0.75 4.34 4.52 1z8yD1 ALA 316 HB3 0.13 -0.01 -0.15 -0.04 1.41 1.34 1z8yD1 THR 317 H 0.05 0.41 0.07 -0.55 8.28 8.27 1z8yD1 THR 317 HA 0.03 -0.02 0.79 -0.75 4.39 4.44 1z8yD1 THR 317 HB 0.01 -0.04 -0.10 -0.04 4.32 4.16 1z8yD1 THR 317 HG23 0.02 0.09 0.16 -0.04 1.22 1.45 1z8yD1 LEU 318 H 0.06 0.05 -0.15 -0.55 8.37 7.79 1z8yD1 LEU 318 HA 0.06 0.16 0.56 -0.75 4.35 4.37 1z8yD1 LEU 318 HB2 0.13 -0.07 -0.11 -0.04 1.64 1.55 1z8yD1 LEU 318 HB3 0.13 0.01 -0.04 -0.04 1.64 1.70 1z8yD1 LEU 318 HG 0.07 -0.05 -0.21 -0.04 1.64 1.41 1z8yD1 LEU 318 HD13 0.05 0.01 -0.29 -0.04 0.93 0.67 1z8yD1 LEU 318 HD23 0.07 -0.01 -0.29 -0.04 0.89 0.62 1z8yD1 GLN 319 H 0.11 0.36 0.33 -0.55 8.47 8.72 1z8yD1 GLN 319 HA -0.03 0.03 0.74 -0.75 4.36 4.35 1z8yD1 GLN 319 HB2 0.01 -0.02 0.10 -0.04 2.15 2.19 1z8yD1 GLN 319 HB3 -0.06 -0.00 0.07 -0.04 2.02 2.00 1z8yD1 GLN 319 HG2 -0.03 -0.04 0.00 -0.04 2.40 2.29 1z8yD1 GLN 319 HG3 -0.04 0.02 0.15 -0.04 2.39 2.48 1z8yD1 GLN 319 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.90 1z8yD1 GLN 319 HE22 0.01 -0.12 -0.09 -0.04 7.69 7.45 1z8yD1 TYR 320 H -0.59 0.34 0.22 -0.55 8.29 7.71 1z8yD1 TYR 320 HA 0.01 0.09 0.68 -0.75 4.56 4.59 1z8yD1 TYR 320 HB2 0.01 -0.02 0.23 -0.04 3.06 3.25 1z8yD1 TYR 320 HB3 0.01 0.04 -0.09 -0.04 2.98 2.89 1z8yD1 TYR 320 HD2 0.01 -0.08 -0.53 -0.04 7.15 6.51 1z8yD1 TYR 320 HE2 0.01 -0.07 -0.15 -0.04 6.85 6.61 1z8yD1 VAL 321 H 0.22 0.34 0.38 -0.55 8.24 8.62 1z8yD1 VAL 321 HA 0.02 0.20 0.79 -0.75 4.13 4.38 1z8yD1 VAL 321 HB 0.06 -0.05 0.12 -0.04 2.12 2.20 1z8yD1 VAL 321 HG13 0.04 0.03 -0.03 -0.04 0.97 0.96 1z8yD1 VAL 321 HG23 -0.00 0.00 -0.09 -0.04 0.95 0.81 1z8yD1 SER 322 H 0.13 0.26 0.19 -0.55 8.46 8.50 1z8yD1 SER 322 HA 0.10 0.27 1.12 -0.75 4.49 5.22 1z8yD1 SER 322 HB2 0.20 -0.08 -0.05 -0.04 3.95 3.99 1z8yD1 SER 322 HB3 0.05 0.12 0.18 -0.04 3.93 4.24 1z8yD1 ASP 323 H 0.04 0.58 0.31 -0.55 8.40 8.78 1z8yD1 ASP 323 HA 0.04 0.18 1.04 -0.75 4.63 5.14 1z8yD1 ASP 323 HB2 0.03 0.00 -0.06 -0.04 2.71 2.64 1z8yD1 ASP 323 HB3 0.02 0.05 0.09 -0.04 2.70 2.81 1z8yD1 ARG 324 H 0.03 0.19 0.09 -0.55 8.46 8.21 1z8yD1 ARG 324 HA 0.02 0.01 0.40 -0.75 4.34 4.02 1z8yD1 ARG 324 HB2 0.01 -0.06 -0.06 -0.04 1.90 1.75 1z8yD1 ARG 324 HB3 0.01 0.18 0.06 -0.04 1.80 2.01 1z8yD1 ARG 324 HG2 0.01 0.17 -0.21 -0.04 1.67 1.60 1z8yD1 ARG 324 HG3 0.01 -0.05 0.04 -0.04 1.67 1.63 1z8yD1 ARG 324 HD2 0.01 -0.04 -0.03 -0.04 3.22 3.12 1z8yD1 ARG 324 HD3 0.01 0.02 -0.06 -0.04 3.22 3.14 1z8yD1 GLU 325 H 0.03 0.81 -0.12 -0.55 8.60 8.78 1z8yD1 GLU 325 HA 0.03 0.02 0.27 -0.75 4.29 3.86 1z8yD1 GLU 325 HB2 0.05 0.17 -0.25 -0.04 2.09 2.02 1z8yD1 GLU 325 HB3 0.06 -0.22 -0.60 -0.04 1.99 1.19 1z8yD1 GLU 325 HG2 0.11 0.45 -0.22 -0.04 2.34 2.64 1z8yD1 GLU 325 HG3 0.07 0.00 -0.20 -0.04 2.34 2.17 1z8yD1 GLY 326 H 0.04 0.20 0.10 -0.55 8.43 8.21 1z8yD1 GLY 326 HA2 0.03 0.14 0.55 -0.51 4.01 4.22 1z8yD1 GLY 326 HA3 0.03 0.08 0.29 -0.51 4.01 3.89 1z8yD1 GLN 327 H 0.08 0.20 0.14 -0.55 8.47 8.34 1z8yD1 GLN 327 HA 0.47 -0.00 0.63 -0.75 4.36 4.71 1z8yD1 GLN 327 HB2 0.13 0.02 0.14 -0.04 2.15 2.39 1z8yD1 GLN 327 HB3 0.30 0.05 -0.06 -0.04 2.02 2.28 1z8yD1 GLN 327 HG2 -0.07 -0.00 -0.03 -0.04 2.40 2.25 1z8yD1 GLN 327 HG3 0.05 -0.05 0.07 -0.04 2.39 2.42 1z8yD1 GLN 327 HE21 0.02 0.01 0.00 -0.04 6.97 6.96 1z8yD1 GLN 327 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.66 1z8yD1 CYS 328 H -0.01 0.55 0.54 -0.55 8.50 9.03 1z8yD1 CYS 328 HA -0.01 0.20 1.04 -0.75 4.58 5.06 1z8yD1 CYS 328 HB2 -0.07 -0.02 0.06 -0.04 2.97 2.89 1z8yD1 CYS 328 HB3 -0.06 0.08 -0.11 -0.04 2.97 2.84 1z8yD1 PRO 329 HA -0.02 0.21 0.81 -0.51 4.44 4.92 1z8yD1 PRO 329 HB2 0.00 -0.03 0.03 -0.04 2.28 2.24 1z8yD1 PRO 329 HB3 -0.00 0.09 0.20 -0.04 2.02 2.26 1z8yD1 PRO 329 HG2 -0.00 0.06 0.12 -0.04 2.03 2.16 1z8yD1 PRO 329 HG3 0.00 0.03 0.04 -0.04 2.03 2.06 1z8yD1 PRO 329 HD2 -0.01 0.04 0.34 -0.04 3.68 4.01 1z8yD1 PRO 329 HD3 -0.00 0.41 0.24 -0.04 3.65 4.26 1z8yD1 VAL 330 H 0.02 0.68 0.36 -0.55 8.24 8.74 1z8yD1 VAL 330 HA 0.03 0.19 0.70 -0.75 4.13 4.30 1z8yD1 VAL 330 HB 0.00 0.15 -0.24 -0.04 2.12 1.99 1z8yD1 VAL 330 HG13 0.02 0.02 -0.02 -0.04 0.97 0.94 1z8yD1 VAL 330 HG23 -0.02 -0.03 -0.46 -0.04 0.95 0.40 1z8yD1 HIS 331 H 0.04 0.29 0.18 -0.55 8.41 8.38 1z8yD1 HIS 331 HA -0.09 0.17 0.50 -0.75 4.63 4.46 1z8yD1 HIS 331 HB2 -0.11 0.10 -0.30 -0.04 3.26 2.91 1z8yD1 HIS 331 HB3 -0.40 -0.09 -0.01 -0.04 3.20 2.66 1z8yD1 HIS 331 HD2 -0.07 0.08 0.14 -0.04 6.97 7.08 1z8yD1 HIS 331 HE1 -0.08 0.08 0.00 -0.04 7.75 7.71 1z8yD1 SER 332 H -0.95 0.24 0.03 -0.55 8.46 7.23 1z8yD1 SER 332 HA -0.09 0.21 0.58 -0.75 4.49 4.43 1z8yD1 SER 332 HB2 -0.36 -0.03 0.17 -0.04 3.95 3.69 1z8yD1 SER 332 HB3 -0.21 0.06 0.10 -0.04 3.93 3.84 1z8yD1 HIS 333 H 0.06 0.42 0.25 -0.55 8.41 8.59 1z8yD1 HIS 333 HA 0.18 0.09 0.47 -0.75 4.63 4.62 1z8yD1 HIS 333 HB2 0.07 -0.05 0.06 -0.04 3.26 3.30 1z8yD1 HIS 333 HB3 0.07 0.02 0.11 -0.04 3.20 3.35 1z8yD1 HIS 333 HD2 0.09 0.04 -0.21 -0.04 6.97 6.84 1z8yD1 HIS 333 HE1 -0.02 0.04 -0.07 -0.04 7.75 7.67 1z8yD1 SER 334 H 0.10 -0.01 -0.18 -0.55 8.46 7.82 1z8yD1 SER 334 HA 0.09 0.00 0.30 -0.75 4.49 4.13 1z8yD1 SER 334 HB2 0.09 -0.14 0.23 -0.04 3.95 4.08 1z8yD1 SER 334 HB3 0.15 -0.29 0.25 -0.04 3.93 4.00 1z8yD1 SER 335 H 0.04 -0.00 0.15 -0.55 8.46 8.10 1z8yD1 SER 335 HA 0.02 0.20 0.81 -0.75 4.49 4.77 1z8yD1 SER 335 HB2 0.01 0.01 0.05 -0.04 3.95 3.98 1z8yD1 SER 335 HB3 0.02 0.01 0.14 -0.04 3.93 4.07 1z8yD1 THR 336 H 0.01 -0.03 -0.01 -0.55 8.28 7.71 1z8yD1 THR 336 HA -0.03 0.22 0.64 -0.75 4.39 4.46 1z8yD1 THR 336 HB -0.02 -0.14 0.19 -0.04 4.32 4.30 1z8yD1 THR 336 HG23 -0.00 0.01 -0.03 -0.04 1.22 1.16 1z8yD1 ALA 337 H -0.04 0.01 0.05 -0.55 8.40 7.87 1z8yD1 ALA 337 HA -0.11 -0.07 0.30 -0.75 4.34 3.71 1z8yD1 ALA 337 HB3 -0.12 0.03 -0.13 -0.04 1.41 1.15 1z8yD1 THR 338 H -0.16 -0.06 -0.03 -0.55 8.28 7.48 1z8yD1 THR 338 HA -0.22 0.39 0.94 -0.75 4.39 4.75 1z8yD1 THR 338 HB -0.04 -0.07 0.10 -0.04 4.32 4.27 1z8yD1 THR 338 HG23 -0.11 0.02 -0.19 -0.04 1.22 0.90 1z8yD1 LEU 339 H 0.00 0.32 0.09 -0.55 8.37 8.24 1z8yD1 LEU 339 HA 0.37 -0.09 0.65 -0.75 4.35 4.52 1z8yD1 LEU 339 HB2 0.12 0.36 0.07 -0.04 1.64 2.15 1z8yD1 LEU 339 HB3 0.12 -0.02 0.02 -0.04 1.64 1.72 1z8yD1 LEU 339 HG -0.12 -0.15 -0.20 -0.04 1.64 1.14 1z8yD1 LEU 339 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.76 1z8yD1 LEU 339 HD23 -0.09 0.07 -0.13 -0.04 0.89 0.70 1z8yD1 GLN 340 H 0.08 0.18 -0.06 -0.55 8.47 8.12 1z8yD1 GLN 340 HA -0.07 0.07 0.57 -0.75 4.36 4.19 1z8yD1 GLN 340 HB2 -0.47 0.01 0.04 -0.04 2.15 1.70 1z8yD1 GLN 340 HB3 -1.55 -0.04 0.01 -0.04 2.02 0.40 1z8yD1 GLN 340 HG2 -0.90 -0.02 -0.00 -0.04 2.40 1.44 1z8yD1 GLN 340 HG3 -0.39 0.03 0.16 -0.04 2.39 2.14 1z8yD1 GLN 340 HE21 -0.32 0.02 -0.03 -0.04 6.97 6.59 1z8yD1 GLN 340 HE22 -0.37 0.00 -0.01 -0.04 7.69 7.27 1z8yD1 GLU 341 H -0.02 0.38 -0.01 -0.55 8.60 8.40 1z8yD1 GLU 341 HA -0.04 -0.07 0.31 -0.75 4.29 3.74 1z8yD1 GLU 341 HB2 -0.01 0.05 0.06 -0.04 2.09 2.15 1z8yD1 GLU 341 HB3 -0.00 0.14 0.44 -0.04 1.99 2.53 1z8yD1 GLU 341 HG2 0.03 -0.09 -0.65 -0.04 2.34 1.59 1z8yD1 GLU 341 HG3 0.03 -0.01 -0.08 -0.04 2.34 2.23 1z8yD1 SER 342 H -0.02 0.11 0.16 -0.55 8.46 8.16 1z8yD1 SER 342 HA 0.02 0.23 0.74 -0.75 4.49 4.72 1z8yD1 SER 342 HB2 0.01 0.02 0.12 -0.04 3.95 4.05 1z8yD1 SER 342 HB3 0.01 -0.02 0.13 -0.04 3.93 4.01 1z8yD1 THR 343 H -0.04 0.14 0.07 -0.55 8.28 7.90 1z8yD1 THR 343 HA -0.06 0.20 0.92 -0.75 4.39 4.69 1z8yD1 THR 343 HB -0.14 0.10 -0.04 -0.04 4.32 4.20 1z8yD1 THR 343 HG23 -0.02 -0.05 -0.29 -0.04 1.22 0.82 1z8yD1 VAL 344 H -0.17 1.16 0.39 -0.55 8.24 9.07 1z8yD1 VAL 344 HA -0.25 0.08 0.60 -0.75 4.13 3.80 1z8yD1 VAL 344 HB -0.03 -0.02 0.05 -0.04 2.12 2.08 1z8yD1 VAL 344 HG13 -0.04 0.01 -0.22 -0.04 0.97 0.68 1z8yD1 VAL 344 HG23 -0.05 -0.01 -0.24 -0.04 0.95 0.62 1z8yD1 HIS 345 H -0.06 0.26 0.18 -0.55 8.41 8.24 1z8yD1 HIS 345 HA 0.01 0.11 1.19 -0.75 4.63 5.19 1z8yD1 HIS 345 HB2 0.02 0.02 0.08 -0.04 3.26 3.35 1z8yD1 HIS 345 HB3 0.02 -0.01 -0.01 -0.04 3.20 3.16 1z8yD1 HIS 345 HD2 0.02 0.03 -0.01 -0.04 6.97 6.96 1z8yD1 HIS 345 HE1 0.01 0.03 -0.09 -0.04 7.75 7.65 1z8yD1 VAL 346 H 0.11 0.41 0.25 -0.55 8.24 8.46 1z8yD1 VAL 346 HA 0.17 0.17 0.67 -0.75 4.13 4.40 1z8yD1 VAL 346 HB 0.17 0.01 0.06 -0.04 2.12 2.32 1z8yD1 VAL 346 HG13 -0.05 0.02 -0.13 -0.04 0.97 0.77 1z8yD1 VAL 346 HG23 0.04 0.10 0.02 -0.04 0.95 1.07 1z8yD1 LEU 347 H 0.09 0.00 -0.13 -0.55 8.37 7.78 1z8yD1 LEU 347 HA 0.05 0.10 0.11 -0.75 4.35 3.86 1z8yD1 LEU 347 HB2 0.02 0.08 -0.02 -0.04 1.64 1.68 1z8yD1 LEU 347 HB3 0.02 0.06 -0.06 -0.04 1.64 1.63 1z8yD1 LEU 347 HG -0.01 0.03 -0.07 -0.04 1.64 1.55 1z8yD1 LEU 347 HD13 0.04 0.02 -0.11 -0.04 0.93 0.85 1z8yD1 LEU 347 HD23 0.03 -0.05 -0.18 -0.04 0.89 0.65 1z8yD1 GLU 348 H 0.06 0.02 -0.52 -0.55 8.60 7.62 1z8yD1 GLU 348 HA 0.03 0.07 0.31 -0.75 4.29 3.93 1z8yD1 GLU 348 HB2 0.05 -0.01 -0.10 -0.04 2.09 1.98 1z8yD1 GLU 348 HB3 0.02 0.04 -0.04 -0.04 1.99 1.96 1z8yD1 GLU 348 HG2 0.03 0.02 -0.03 -0.04 2.34 2.32 1z8yD1 GLU 348 HG3 0.04 -0.10 -0.07 -0.04 2.34 2.18 1z8yD1 LYS 349 H 0.07 0.47 -0.32 -0.55 8.42 8.09 1z8yD1 LYS 349 HA 0.07 0.01 0.28 -0.75 4.32 3.92 1z8yD1 LYS 349 HB2 0.03 0.02 -0.14 -0.04 1.87 1.73 1z8yD1 LYS 349 HB3 0.01 0.15 0.46 -0.04 1.79 2.37 1z8yD1 LYS 349 HG2 0.00 -0.04 0.16 -0.04 1.46 1.55 1z8yD1 LYS 349 HG3 0.03 -0.01 0.09 -0.04 1.46 1.53 1z8yD1 LYS 349 HD2 0.02 -0.01 0.04 -0.04 1.69 1.71 1z8yD1 LYS 349 HD3 0.01 -0.01 0.08 -0.04 1.68 1.71 1z8yD1 LYS 349 HE2 0.01 -0.04 0.07 -0.04 2.99 2.99 1z8yD1 LYS 349 HE3 0.02 0.10 0.10 -0.04 2.99 3.17 1z8yD1 GLY 350 H 0.03 0.12 0.03 -0.55 8.43 8.06 1z8yD1 GLY 350 HA2 -0.11 0.17 0.70 -0.51 4.01 4.27 1z8yD1 GLY 350 HA3 -0.05 0.02 0.27 -0.51 4.01 3.74 1z8yD1 ALA 351 H -0.13 0.11 0.16 -0.55 8.40 7.99 1z8yD1 ALA 351 HA -0.64 0.03 0.74 -0.75 4.34 3.72 1z8yD1 ALA 351 HB3 -0.11 0.06 0.20 -0.04 1.41 1.53 1z8yD1 VAL 352 H 0.12 0.28 0.07 -0.55 8.24 8.16 1z8yD1 VAL 352 HA 0.09 0.18 0.82 -0.75 4.13 4.47 1z8yD1 VAL 352 HB 0.17 -0.07 -0.08 -0.04 2.12 2.10 1z8yD1 VAL 352 HG13 0.05 0.04 0.01 -0.04 0.97 1.03 1z8yD1 VAL 352 HG23 0.40 0.00 -0.28 -0.04 0.95 1.03 1z8yD1 THR 353 H 0.03 0.25 0.22 -0.55 8.28 8.23 1z8yD1 THR 353 HA -0.00 0.16 0.79 -0.75 4.39 4.58 1z8yD1 THR 353 HB -0.09 0.07 0.10 -0.04 4.32 4.36 1z8yD1 THR 353 HG23 -0.00 0.00 -0.12 -0.04 1.22 1.06 1z8yD1 VAL 354 H -0.09 0.71 0.38 -0.55 8.24 8.69 1z8yD1 VAL 354 HA -0.07 0.15 0.74 -0.75 4.13 4.20 1z8yD1 VAL 354 HB 0.05 0.00 0.07 -0.04 2.12 2.20 1z8yD1 VAL 354 HG13 0.02 -0.04 -0.37 -0.04 0.97 0.55 1z8yD1 VAL 354 HG23 0.11 -0.02 -0.37 -0.04 0.95 0.63 1z8yD1 HIS 355 H 0.09 0.29 0.17 -0.55 8.41 8.42 1z8yD1 HIS 355 HA 0.01 0.18 0.95 -0.75 4.63 5.01 1z8yD1 HIS 355 HB2 -0.08 0.03 0.06 -0.04 3.26 3.24 1z8yD1 HIS 355 HB3 -0.09 0.06 0.08 -0.04 3.20 3.21 1z8yD1 HIS 355 HD2 -0.04 0.00 -0.09 -0.04 6.97 6.80 1z8yD1 HIS 355 HE1 -0.02 -0.03 -0.04 -0.04 7.75 7.62 1z8yD1 PHE 356 H -0.38 0.51 0.23 -0.55 8.34 8.14 1z8yD1 PHE 356 HA 0.20 -0.06 1.06 -0.75 4.62 5.07 1z8yD1 PHE 356 HB2 -0.13 0.18 0.25 -0.04 3.15 3.41 1z8yD1 PHE 356 HB3 -0.03 -0.04 -0.20 -0.04 3.06 2.75 1z8yD1 PHE 356 HD2 0.03 0.19 -0.13 -0.04 7.28 7.32 1z8yD1 PHE 356 HE2 0.06 -0.12 -0.28 -0.04 7.38 6.99 1z8yD1 PHE 356 HZ 0.06 0.43 0.11 -0.04 7.32 7.88 1z8yD1 SER 357 H 0.21 0.62 0.27 -0.55 8.46 9.02 1z8yD1 SER 357 HA -0.13 0.16 0.91 -0.75 4.49 4.68 1z8yD1 SER 357 HB2 -0.50 -0.17 0.26 -0.04 3.95 3.49 1z8yD1 SER 357 HB3 -1.49 0.01 0.02 -0.04 3.93 2.42 1z8yD1 THR 358 H -0.14 0.03 0.04 -0.55 8.28 7.66 1z8yD1 THR 358 HA -0.06 -0.14 0.32 -0.75 4.39 3.75 1z8yD1 THR 358 HB 0.09 0.27 0.30 -0.04 4.32 4.94 1z8yD1 THR 358 HG23 0.01 -0.06 -0.00 -0.04 1.22 1.13 1z8yD1 ALA 359 H -0.00 -0.06 0.13 -0.55 8.40 7.93 1z8yD1 ALA 359 HA 0.02 0.40 1.00 -0.75 4.34 5.01 1z8yD1 ALA 359 HB3 0.12 -0.04 0.10 -0.04 1.41 1.55 1z8yD1 SER 360 H 0.01 -0.09 0.02 -0.55 8.46 7.86 1z8yD1 SER 360 HA 0.06 0.04 0.13 -0.75 4.49 3.96 1z8yD1 SER 360 HB2 0.01 0.02 -0.11 -0.04 3.95 3.83 1z8yD1 SER 360 HB3 0.02 -0.04 0.06 -0.04 3.93 3.93 1z8yD1 PRO 361 HA -0.18 0.08 0.31 -0.51 4.44 4.13 1z8yD1 PRO 361 HB2 0.08 0.05 -0.06 -0.04 2.28 2.31 1z8yD1 PRO 361 HB3 0.24 0.01 0.06 -0.04 2.02 2.28 1z8yD1 PRO 361 HG2 0.04 0.08 -0.00 -0.04 2.03 2.10 1z8yD1 PRO 361 HG3 0.08 0.04 0.03 -0.04 2.03 2.14 1z8yD1 PRO 361 HD2 0.04 0.05 0.05 -0.04 3.68 3.78 1z8yD1 PRO 361 HD3 0.12 0.11 0.10 -0.04 3.65 3.95 1z8yD1 GLN 362 H -0.01 0.04 -0.42 -0.55 8.47 7.54 1z8yD1 GLN 362 HA -0.04 0.27 0.24 -0.75 4.36 4.07 1z8yD1 GLN 362 HB2 -0.03 0.01 0.00 -0.04 2.15 2.09 1z8yD1 GLN 362 HB3 -0.02 0.12 0.20 -0.04 2.02 2.28 1z8yD1 GLN 362 HG2 0.00 -0.08 -0.14 -0.04 2.40 2.14 1z8yD1 GLN 362 HG3 -0.01 -0.04 0.08 -0.04 2.39 2.37 1z8yD1 GLN 362 HE21 -0.00 -0.00 -0.05 -0.04 6.97 6.88 1z8yD1 GLN 362 HE22 0.00 -0.03 -0.04 -0.04 7.69 7.58 1z8yD1 ALA 363 H -0.03 0.32 0.08 -0.55 8.40 8.22 1z8yD1 ALA 363 HA -0.02 0.23 1.05 -0.75 4.34 4.85 1z8yD1 ALA 363 HB3 0.04 -0.01 -0.04 -0.04 1.41 1.36 1z8yD1 ASN 364 H -0.04 0.14 0.21 -0.55 8.53 8.30 1z8yD1 ASN 364 HA -0.38 0.46 1.15 -0.75 4.76 5.24 1z8yD1 ASN 364 HB2 -0.08 -0.09 0.06 -0.04 2.88 2.74 1z8yD1 ASN 364 HB3 -0.16 0.00 0.07 -0.04 2.79 2.66 1z8yD1 ASN 364 HD21 -0.07 0.04 -0.16 -0.04 7.03 6.81 1z8yD1 ASN 364 HD22 -0.06 -0.12 -0.05 -0.04 7.74 7.47 1z8yD1 PHE 365 H -0.73 0.36 0.31 -0.55 8.34 7.73 1z8yD1 PHE 365 HA -0.02 0.08 0.66 -0.75 4.62 4.58 1z8yD1 PHE 365 HB2 -0.04 0.04 -0.02 -0.04 3.15 3.08 1z8yD1 PHE 365 HB3 -0.05 0.05 -0.11 -0.04 3.06 2.91 1z8yD1 PHE 365 HD2 -0.09 -0.03 -0.45 -0.04 7.28 6.68 1z8yD1 PHE 365 HE2 -0.25 0.02 -0.19 -0.04 7.38 6.92 1z8yD1 PHE 365 HZ -0.66 -0.01 -0.18 -0.04 7.32 6.44 1z8yD1 ILE 366 H 0.18 0.08 0.18 -0.55 8.25 8.14 1z8yD1 ILE 366 HA 0.10 0.39 1.02 -0.75 4.18 4.93 1z8yD1 ILE 366 HB 0.12 0.05 0.08 -0.04 1.89 2.09 1z8yD1 ILE 366 HG12 0.17 -0.04 0.08 -0.04 1.49 1.66 1z8yD1 ILE 366 HG13 0.37 -0.24 0.14 -0.04 1.21 1.44 1z8yD1 ILE 366 HG23 0.04 0.01 -0.04 -0.04 0.93 0.89 1z8yD1 ILE 366 HD13 0.06 0.04 -0.04 -0.04 0.88 0.89 1z8yD1 VAL 367 H 0.14 0.35 0.10 -0.55 8.24 8.28 1z8yD1 VAL 367 HA 0.14 0.17 0.88 -0.75 4.13 4.56 1z8yD1 VAL 367 HB 0.14 -0.06 -0.07 -0.04 2.12 2.08 1z8yD1 VAL 367 HG13 0.07 0.12 -0.19 -0.04 0.97 0.93 1z8yD1 VAL 367 HG23 0.34 0.02 -0.24 -0.04 0.95 1.03 1z8yD1 SER 368 H 0.19 0.06 -0.05 -0.55 8.46 8.11 1z8yD1 SER 368 HA 0.13 0.20 0.60 -0.75 4.49 4.66 1z8yD1 SER 368 HB2 0.16 0.10 -0.14 -0.04 3.95 4.03 1z8yD1 SER 368 HB3 0.60 -0.03 -0.06 -0.04 3.93 4.40 1z8yD1 LEU 369 H 0.03 0.35 -0.18 -0.55 8.37 8.03 1z8yD1 LEU 369 HA -0.00 0.35 0.67 -0.75 4.35 4.60 1z8yD1 LEU 369 HB2 -0.02 0.05 -0.21 -0.04 1.64 1.42 1z8yD1 LEU 369 HB3 -0.07 -0.08 0.04 -0.04 1.64 1.49 1z8yD1 LEU 369 HG -0.19 -0.03 -0.23 -0.04 1.64 1.15 1z8yD1 LEU 369 HD13 -0.07 0.06 -0.13 -0.04 0.93 0.76 1z8yD1 LEU 369 HD23 -0.41 -0.02 -0.16 -0.04 0.89 0.26 1z8yD1 CYS 370 H -0.00 0.46 -0.17 -0.55 8.50 8.23 1z8yD1 CYS 370 HA -0.01 0.06 0.40 -0.75 4.58 4.27 1z8yD1 CYS 370 HB2 -0.06 0.24 0.29 -0.04 2.97 3.40 1z8yD1 CYS 370 HB3 -0.03 -0.02 0.16 -0.04 2.97 3.05 1z8yD1 GLY 371 H -0.00 0.10 -0.66 -0.55 8.43 7.33 1z8yD1 GLY 371 HA2 0.00 0.06 0.63 -0.51 4.01 4.19 1z8yD1 GLY 371 HA3 -0.01 0.02 -0.09 -0.51 4.01 3.42 1z8yD1 LYS 372 H -0.02 0.23 0.13 -0.55 8.42 8.21 1z8yD1 LYS 372 HA -0.01 0.11 0.46 -0.75 4.32 4.13 1z8yD1 LYS 372 HB2 -0.02 0.04 0.14 -0.04 1.87 1.99 1z8yD1 LYS 372 HB3 -0.02 -0.02 0.02 -0.04 1.79 1.73 1z8yD1 LYS 372 HG2 0.01 -0.04 -0.22 -0.04 1.46 1.17 1z8yD1 LYS 372 HG3 0.01 -0.06 0.16 -0.04 1.46 1.53 1z8yD1 LYS 372 HD2 -0.00 -0.01 0.09 -0.04 1.69 1.73 1z8yD1 LYS 372 HD3 0.00 0.24 0.06 -0.04 1.68 1.94 1z8yD1 LYS 372 HE2 0.02 -0.22 -0.13 -0.04 2.99 2.62 1z8yD1 LYS 372 HE3 0.01 0.17 0.03 -0.04 2.99 3.15 1z8yD1 LYS 373 H 0.00 0.26 0.17 -0.55 8.42 8.30 1z8yD1 LYS 373 HA 0.05 0.13 0.53 -0.75 4.32 4.28 1z8yD1 LYS 373 HB2 -0.02 -0.01 -0.04 -0.04 1.87 1.76 1z8yD1 LYS 373 HB3 0.01 -0.12 0.09 -0.04 1.79 1.72 1z8yD1 LYS 373 HG2 -0.03 -0.08 -0.10 -0.04 1.46 1.22 1z8yD1 LYS 373 HG3 -0.05 0.20 -0.61 -0.04 1.46 0.96 1z8yD1 LYS 373 HD2 -0.12 0.00 -0.08 -0.04 1.69 1.44 1z8yD1 LYS 373 HD3 -0.19 -0.06 -0.08 -0.04 1.68 1.31 1z8yD1 LYS 373 HE2 -0.80 -0.06 -0.08 -0.04 2.99 2.01 1z8yD1 LYS 373 HE3 -0.22 0.09 -0.06 -0.04 2.99 2.76 1z8yD1 THR 374 H 0.05 0.23 0.17 -0.55 8.28 8.18 1z8yD1 THR 374 HA 0.01 0.08 0.27 -0.75 4.39 3.99 1z8yD1 THR 374 HB 0.02 0.41 0.23 -0.04 4.32 4.94 1z8yD1 THR 374 HG23 0.04 0.02 -0.34 -0.04 1.22 0.89 1z8yD1 THR 375 H -0.03 0.29 0.23 -0.55 8.28 8.23 1z8yD1 THR 375 HA -0.05 0.24 1.03 -0.75 4.39 4.85 1z8yD1 THR 375 HB -0.04 -0.03 -0.08 -0.04 4.32 4.13 1z8yD1 THR 375 HG23 -0.07 0.00 -0.07 -0.04 1.22 1.04 1z8yD1 CYS 376 H -0.41 0.43 0.35 -0.55 8.50 8.33 1z8yD1 CYS 376 HA -0.23 0.26 0.99 -0.75 4.58 4.84 1z8yD1 CYS 376 HB2 -1.49 -0.02 -0.01 -0.04 2.97 1.41 1z8yD1 CYS 376 HB3 -0.42 -0.01 0.01 -0.04 2.97 2.52 1z8yD1 ASN 377 H -0.25 0.35 0.22 -0.55 8.53 8.30 1z8yD1 ASN 377 HA -0.33 0.31 0.43 -0.75 4.76 4.42 1z8yD1 ASN 377 HB2 -0.20 0.06 -0.06 -0.04 2.88 2.65 1z8yD1 ASN 377 HB3 -0.13 -0.03 -0.17 -0.04 2.79 2.41 1z8yD1 ASN 377 HD21 -0.06 0.02 -0.21 -0.04 7.03 6.74 1z8yD1 ASN 377 HD22 -0.07 -0.03 -0.32 -0.04 7.74 7.27 1z8yD1 ALA 378 H -0.10 0.35 0.15 -0.55 8.40 8.26 1z8yD1 ALA 378 HA -0.05 0.03 0.30 -0.75 4.34 3.87 1z8yD1 ALA 378 HB3 -0.02 0.04 -0.04 -0.04 1.41 1.35 1z8yD1 GLU 379 H -0.01 0.08 0.12 -0.55 8.60 8.24 1z8yD1 GLU 379 HA -0.01 0.07 0.53 -0.75 4.29 4.13 1z8yD1 GLU 379 HB2 0.00 -0.06 0.13 -0.04 2.09 2.12 1z8yD1 GLU 379 HB3 0.01 -0.00 0.06 -0.04 1.99 2.01 1z8yD1 GLU 379 HG2 0.02 0.24 0.17 -0.04 2.34 2.73 1z8yD1 GLU 379 HG3 0.02 -0.05 0.14 -0.04 2.34 2.40 1z8yD1 CYS 380 H 0.00 0.11 0.27 -0.55 8.50 8.33 1z8yD1 CYS 380 HA -0.03 0.22 1.09 -0.75 4.58 5.10 1z8yD1 CYS 380 HB2 -0.17 0.27 -0.11 -0.04 2.97 2.92 1z8yD1 CYS 380 HB3 -0.29 -0.14 0.03 -0.04 2.97 2.52 1z8yD1 LYS 381 H -0.06 0.36 0.15 -0.55 8.42 8.32 1z8yD1 LYS 381 HA 0.20 0.07 0.62 -0.75 4.32 4.45 1z8yD1 LYS 381 HB2 0.06 0.00 -0.13 -0.04 1.87 1.76 1z8yD1 LYS 381 HB3 0.08 0.02 0.04 -0.04 1.79 1.88 1z8yD1 LYS 381 HG2 0.06 -0.07 0.06 -0.04 1.46 1.46 1z8yD1 LYS 381 HG3 0.09 0.21 0.15 -0.04 1.46 1.87 1z8yD1 LYS 381 HD2 0.08 -0.02 0.19 -0.04 1.69 1.90 1z8yD1 LYS 381 HD3 0.06 -0.01 0.11 -0.04 1.68 1.80 1z8yD1 LYS 381 HE2 0.04 0.02 0.07 -0.04 2.99 3.08 1z8yD1 LYS 381 HE3 0.04 -0.05 0.06 -0.04 2.99 2.99 1z8yD1 PRO 382 HA 0.42 -0.02 0.72 -0.51 4.44 5.05 1z8yD1 PRO 382 HB2 0.00 0.12 0.03 -0.04 2.28 2.39 1z8yD1 PRO 382 HB3 -0.12 -0.02 0.13 -0.04 2.02 1.97 1z8yD1 PRO 382 HG2 -0.05 0.04 0.07 -0.04 2.03 2.05 1z8yD1 PRO 382 HG3 -0.33 0.01 0.02 -0.04 2.03 1.69 1z8yD1 PRO 382 HD2 0.11 0.14 0.25 -0.04 3.68 4.14 1z8yD1 PRO 382 HD3 0.35 0.13 0.04 -0.04 3.65 4.13 1z8yD1 PRO 383 HA 0.06 0.22 0.43 -0.51 4.44 4.64 1z8yD1 PRO 383 HB2 0.03 0.06 0.10 -0.04 2.28 2.43 1z8yD1 PRO 383 HB3 0.05 0.07 0.07 -0.04 2.02 2.17 1z8yD1 PRO 383 HG2 0.04 0.07 0.10 -0.04 2.03 2.20 1z8yD1 PRO 383 HG3 0.08 -0.04 0.10 -0.04 2.03 2.12 1z8yD1 PRO 383 HD2 0.12 0.12 0.27 -0.04 3.68 4.15 1z8yD1 PRO 383 HD3 0.23 -0.01 0.22 -0.04 3.65 4.04