============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 30 1.000 5.027 2.321 -0.072 -99.200 -91.000 HIS 31 0.900 2.341 10.823 -1.805 -99.200 -91.000 TRP 47 1.040 5.902 -0.093 -8.041 -99.200 -91.000 TRP6 47 1.020 5.333 0.358 -5.799 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xwhA9 GLY 289 HA2 0.01 -0.02 0.13 -0.51 4.01 3.63 1xwhA9 GLY 289 HA3 0.01 -0.08 0.18 -0.51 4.01 3.61 1xwhA9 ALA 290 H 0.01 0.11 0.01 -0.55 8.40 7.98 1xwhA9 ALA 290 HA 0.01 0.08 0.58 -0.75 4.34 4.26 1xwhA9 ALA 290 HB3 0.01 0.03 0.10 -0.04 1.41 1.50 1xwhA9 MET 291 H 0.02 0.36 0.19 -0.55 8.47 8.50 1xwhA9 MET 291 HA 0.01 0.11 0.58 -0.75 4.52 4.46 1xwhA9 MET 291 HB2 0.01 0.06 0.02 -0.04 2.15 2.21 1xwhA9 MET 291 HB3 0.02 -0.01 0.08 -0.04 2.03 2.08 1xwhA9 MET 291 HG2 0.01 -0.02 -0.11 -0.04 2.63 2.47 1xwhA9 MET 291 HG3 0.01 -0.02 0.04 -0.04 2.56 2.55 1xwhA9 MET 291 HE3 0.01 0.00 -0.01 -0.04 2.10 2.06 1xwhA9 ALA 292 H 0.02 0.07 -0.01 -0.55 8.40 7.93 1xwhA9 ALA 292 HA 0.01 0.08 0.78 -0.75 4.34 4.46 1xwhA9 ALA 292 HB3 0.02 0.04 -0.01 -0.04 1.41 1.41 1xwhA9 GLN 293 H 0.01 0.14 0.11 -0.55 8.47 8.18 1xwhA9 GLN 293 HA 0.00 0.21 0.73 -0.75 4.36 4.55 1xwhA9 GLN 293 HB2 0.00 0.07 -0.00 -0.04 2.15 2.18 1xwhA9 GLN 293 HB3 0.00 -0.03 0.03 -0.04 2.02 1.98 1xwhA9 GLN 293 HG2 -0.00 -0.01 -0.00 -0.04 2.40 2.35 1xwhA9 GLN 293 HG3 -0.00 -0.04 -0.05 -0.04 2.39 2.27 1xwhA9 GLN 293 HE21 0.00 0.00 -0.01 -0.04 6.97 6.92 1xwhA9 GLN 293 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.65 1xwhA9 LYS 294 H 0.00 0.01 -0.02 -0.55 8.42 7.86 1xwhA9 LYS 294 HA -0.00 0.11 0.63 -0.75 4.32 4.30 1xwhA9 LYS 294 HB2 0.00 0.01 0.18 -0.04 1.87 2.02 1xwhA9 LYS 294 HB3 -0.00 -0.00 0.03 -0.04 1.79 1.77 1xwhA9 LYS 294 HG2 -0.00 0.02 0.02 -0.04 1.46 1.46 1xwhA9 LYS 294 HG3 -0.00 0.03 -0.04 -0.04 1.46 1.40 1xwhA9 LYS 294 HD2 0.00 0.04 0.02 -0.04 1.69 1.71 1xwhA9 LYS 294 HD3 0.00 -0.17 0.09 -0.04 1.68 1.56 1xwhA9 LYS 294 HE2 0.00 0.03 0.06 -0.04 2.99 3.04 1xwhA9 LYS 294 HE3 0.00 0.01 0.07 -0.04 2.99 3.04 1xwhA9 ASN 295 H -0.01 0.33 0.07 -0.55 8.53 8.37 1xwhA9 ASN 295 HA -0.01 0.17 0.87 -0.75 4.76 5.03 1xwhA9 ASN 295 HB2 -0.01 0.01 -0.08 -0.04 2.88 2.76 1xwhA9 ASN 295 HB3 -0.01 0.02 -0.12 -0.04 2.79 2.63 1xwhA9 ASN 295 HD21 0.02 -0.02 -0.15 -0.04 7.03 6.84 1xwhA9 ASN 295 HD22 0.01 -0.04 -0.14 -0.04 7.74 7.53 1xwhA9 GLU 296 H -0.04 0.85 0.24 -0.55 8.60 9.10 1xwhA9 GLU 296 HA -0.04 0.01 0.46 -0.75 4.29 3.96 1xwhA9 GLU 296 HB2 -0.07 0.03 0.04 -0.04 2.09 2.04 1xwhA9 GLU 296 HB3 -0.12 -0.15 0.27 -0.04 1.99 1.94 1xwhA9 GLU 296 HG2 -0.09 -0.00 0.02 -0.04 2.34 2.24 1xwhA9 GLU 296 HG3 -0.07 -0.11 -0.01 -0.04 2.34 2.10 1xwhA9 ASP 297 H -0.04 0.16 0.17 -0.55 8.40 8.14 1xwhA9 ASP 297 HA -0.06 0.19 0.66 -0.75 4.63 4.67 1xwhA9 ASP 297 HB2 -0.03 -0.03 0.19 -0.04 2.71 2.81 1xwhA9 ASP 297 HB3 -0.03 0.09 0.10 -0.04 2.70 2.82 1xwhA9 GLU 298 H -0.09 0.17 -0.69 -0.55 8.60 7.44 1xwhA9 GLU 298 HA -0.08 0.17 0.47 -0.75 4.29 4.11 1xwhA9 GLU 298 HB2 -0.04 0.00 -0.24 -0.04 2.09 1.77 1xwhA9 GLU 298 HB3 -0.03 0.08 -0.28 -0.04 1.99 1.71 1xwhA9 GLU 298 HG2 -0.05 -0.08 -0.15 -0.04 2.34 2.01 1xwhA9 GLU 298 HG3 -0.07 -0.05 -0.24 -0.04 2.34 1.93 1xwhA9 CYS 299 H -0.11 0.69 0.07 -0.55 8.50 8.61 1xwhA9 CYS 299 HA -0.24 0.35 0.43 -0.75 4.58 4.37 1xwhA9 CYS 299 HB2 -0.52 0.11 -0.06 -0.04 2.97 2.47 1xwhA9 CYS 299 HB3 0.03 -0.12 0.26 -0.04 2.97 3.09 1xwhA9 ALA 300 H -0.34 0.71 0.37 -0.55 8.40 8.59 1xwhA9 ALA 300 HA -0.03 0.07 0.31 -0.75 4.34 3.93 1xwhA9 ALA 300 HB3 -0.11 0.00 0.15 -0.04 1.41 1.41 1xwhA9 VAL 301 H 0.13 -0.12 -0.96 -0.55 8.24 6.74 1xwhA9 VAL 301 HA 0.14 0.23 0.84 -0.75 4.13 4.60 1xwhA9 VAL 301 HB 0.20 -0.17 0.12 -0.04 2.12 2.22 1xwhA9 VAL 301 HG13 0.10 0.04 -0.08 -0.04 0.97 0.98 1xwhA9 VAL 301 HG23 0.35 0.02 -0.06 -0.04 0.95 1.22 1xwhA9 CYS 302 H 0.13 -0.00 0.11 -0.55 8.50 8.18 1xwhA9 CYS 302 HA 0.06 0.29 0.83 -0.75 4.58 5.00 1xwhA9 CYS 302 HB2 0.05 0.05 0.12 -0.04 2.97 3.15 1xwhA9 CYS 302 HB3 0.07 0.04 -0.04 -0.04 2.97 3.00 1xwhA9 ARG 303 H 0.05 0.38 0.00 -0.55 8.46 8.34 1xwhA9 ARG 303 HA 0.01 0.02 0.20 -0.75 4.34 3.81 1xwhA9 ARG 303 HB2 0.02 0.04 -0.42 -0.04 1.90 1.50 1xwhA9 ARG 303 HB3 0.02 -0.00 0.21 -0.04 1.80 1.99 1xwhA9 ARG 303 HG2 0.01 0.00 -0.04 -0.04 1.67 1.60 1xwhA9 ARG 303 HG3 0.00 -0.04 -0.03 -0.04 1.67 1.56 1xwhA9 ARG 303 HD2 0.01 0.03 -0.12 -0.04 3.22 3.10 1xwhA9 ARG 303 HD3 0.02 0.05 -0.16 -0.04 3.22 3.09 1xwhA9 ASP 304 H 0.10 0.01 -0.07 -0.55 8.40 7.88 1xwhA9 ASP 304 HA 0.06 0.25 0.93 -0.75 4.63 5.11 1xwhA9 ASP 304 HB2 0.08 0.13 -0.15 -0.04 2.71 2.73 1xwhA9 ASP 304 HB3 0.30 -0.08 -0.03 -0.04 2.70 2.85 1xwhA9 GLY 305 H 0.08 0.15 0.11 -0.55 8.43 8.22 1xwhA9 GLY 305 HA2 -0.03 0.15 0.78 -0.51 4.01 4.39 1xwhA9 GLY 305 HA3 0.02 0.09 0.36 -0.51 4.01 3.97 1xwhA9 GLY 306 H 0.01 0.24 0.14 -0.55 8.43 8.27 1xwhA9 GLY 306 HA2 0.04 0.06 0.30 -0.51 4.01 3.90 1xwhA9 GLY 306 HA3 0.12 0.18 0.93 -0.51 4.01 4.72 1xwhA9 GLU 307 H 0.07 0.16 0.06 -0.55 8.60 8.35 1xwhA9 GLU 307 HA -0.01 0.15 0.64 -0.75 4.29 4.32 1xwhA9 GLU 307 HB2 -0.01 0.05 0.12 -0.04 2.09 2.21 1xwhA9 GLU 307 HB3 0.01 0.01 0.12 -0.04 1.99 2.09 1xwhA9 GLU 307 HG2 0.06 -0.04 0.15 -0.04 2.34 2.47 1xwhA9 GLU 307 HG3 0.06 -0.06 0.17 -0.04 2.34 2.47 1xwhA9 LEU 308 H -0.05 0.40 0.14 -0.55 8.37 8.31 1xwhA9 LEU 308 HA -0.18 0.15 0.46 -0.75 4.35 4.02 1xwhA9 LEU 308 HB2 -0.10 0.05 -0.05 -0.04 1.64 1.50 1xwhA9 LEU 308 HB3 -0.17 -0.03 -0.17 -0.04 1.64 1.22 1xwhA9 LEU 308 HG -0.13 -0.03 -0.42 -0.04 1.64 1.02 1xwhA9 LEU 308 HD13 -0.12 0.01 -0.32 -0.04 0.93 0.46 1xwhA9 LEU 308 HD23 -0.60 0.03 -0.40 -0.04 0.89 -0.12 1xwhA9 ILE 309 H -0.17 0.49 0.25 -0.55 8.25 8.27 1xwhA9 ILE 309 HA -0.13 0.20 0.90 -0.75 4.18 4.40 1xwhA9 ILE 309 HB -0.29 0.03 -0.06 -0.04 1.89 1.53 1xwhA9 ILE 309 HG12 -0.56 -0.02 -0.34 -0.04 1.49 0.53 1xwhA9 ILE 309 HG13 -0.22 0.08 0.00 -0.04 1.21 1.03 1xwhA9 ILE 309 HG23 -0.54 0.01 -0.01 -0.04 0.93 0.35 1xwhA9 ILE 309 HD13 -0.90 -0.02 -0.05 -0.04 0.88 -0.13 1xwhA9 CYS 310 H -0.01 0.21 0.08 -0.55 8.50 8.22 1xwhA9 CYS 310 HA 0.09 0.16 0.93 -0.75 4.58 5.00 1xwhA9 CYS 310 HB2 0.04 0.14 -0.05 -0.04 2.97 3.07 1xwhA9 CYS 310 HB3 -0.01 0.01 -0.06 -0.04 2.97 2.86 1xwhA9 CYS 311 H 0.32 0.46 0.24 -0.55 8.50 8.97 1xwhA9 CYS 311 HA 0.62 0.11 0.47 -0.75 4.58 5.02 1xwhA9 CYS 311 HB2 0.31 -0.02 0.18 -0.04 2.97 3.41 1xwhA9 CYS 311 HB3 0.16 0.43 0.33 -0.04 2.97 3.85 1xwhA9 ASP 312 H 0.11 0.72 0.41 -0.55 8.40 9.10 1xwhA9 ASP 312 HA 0.07 0.13 0.49 -0.75 4.63 4.57 1xwhA9 ASP 312 HB2 0.07 -0.01 0.12 -0.04 2.71 2.85 1xwhA9 ASP 312 HB3 0.03 0.08 -0.00 -0.04 2.70 2.77 1xwhA9 GLY 313 H -0.00 -0.11 -0.08 -0.55 8.43 7.68 1xwhA9 GLY 313 HA2 -0.00 0.26 0.79 -0.51 4.01 4.54 1xwhA9 GLY 313 HA3 -0.03 -0.03 0.25 -0.51 4.01 3.68 1xwhA9 CYS 314 H 0.02 -0.09 -0.02 -0.55 8.50 7.86 1xwhA9 CYS 314 HA 0.02 0.31 0.96 -0.75 4.58 5.12 1xwhA9 CYS 314 HB2 0.08 -0.08 0.15 -0.04 2.97 3.08 1xwhA9 CYS 314 HB3 0.06 -0.01 0.08 -0.04 2.97 3.06 1xwhA9 PRO 315 HA 0.01 0.29 0.40 -0.51 4.44 4.63 1xwhA9 PRO 315 HB2 -0.02 -0.12 -0.10 -0.04 2.28 2.00 1xwhA9 PRO 315 HB3 0.00 0.29 0.03 -0.04 2.02 2.30 1xwhA9 PRO 315 HG2 -0.00 -0.03 0.03 -0.04 2.03 1.99 1xwhA9 PRO 315 HG3 0.00 0.06 0.05 -0.04 2.03 2.10 1xwhA9 PRO 315 HD2 0.02 0.04 0.25 -0.04 3.68 3.94 1xwhA9 PRO 315 HD3 0.01 0.26 0.17 -0.04 3.65 4.05 1xwhA9 ARG 316 H 0.01 -0.02 -0.54 -0.55 8.46 7.36 1xwhA9 ARG 316 HA -0.17 0.00 0.49 -0.75 4.34 3.91 1xwhA9 ARG 316 HB2 0.02 -0.07 0.07 -0.04 1.90 1.88 1xwhA9 ARG 316 HB3 -0.47 0.05 0.06 -0.04 1.80 1.40 1xwhA9 ARG 316 HG2 -0.05 0.03 0.05 -0.04 1.67 1.66 1xwhA9 ARG 316 HG3 0.02 -0.04 0.04 -0.04 1.67 1.65 1xwhA9 ARG 316 HD2 0.08 0.04 0.03 -0.04 3.22 3.34 1xwhA9 ARG 316 HD3 0.07 0.04 0.02 -0.04 3.22 3.31 1xwhA9 ALA 317 H -0.32 0.14 0.35 -0.55 8.40 8.02 1xwhA9 ALA 317 HA -0.15 0.31 1.04 -0.75 4.34 4.78 1xwhA9 ALA 317 HB3 -0.16 0.04 -0.10 -0.04 1.41 1.15 1xwhA9 PHE 318 H -0.09 0.53 0.27 -0.55 8.34 8.50 1xwhA9 PHE 318 HA -0.06 -0.05 0.82 -0.75 4.62 4.58 1xwhA9 PHE 318 HB2 -0.01 0.08 -0.06 -0.04 3.15 3.11 1xwhA9 PHE 318 HB3 0.05 0.03 0.01 -0.04 3.06 3.11 1xwhA9 PHE 318 HD2 0.29 0.00 -0.09 -0.04 7.28 7.44 1xwhA9 PHE 318 HE2 0.13 0.01 -0.10 -0.04 7.38 7.37 1xwhA9 PHE 318 HZ 0.07 -0.02 -0.05 -0.04 7.32 7.28 1xwhA9 HIS 319 H 0.19 0.08 0.13 -0.55 8.41 8.26 1xwhA9 HIS 319 HA -0.01 0.30 0.86 -0.75 4.63 5.02 1xwhA9 HIS 319 HB2 0.04 -0.03 0.08 -0.04 3.26 3.31 1xwhA9 HIS 319 HB3 0.00 -0.03 0.02 -0.04 3.20 3.16 1xwhA9 HIS 319 HD2 -0.02 0.06 -0.14 -0.04 6.97 6.83 1xwhA9 HIS 319 HE1 0.00 -0.10 -0.28 -0.04 7.75 7.33 1xwhA9 LEU 320 H 0.08 0.24 0.12 -0.55 8.37 8.26 1xwhA9 LEU 320 HA -0.07 0.07 0.23 -0.75 4.35 3.84 1xwhA9 LEU 320 HB2 -0.00 -0.08 0.12 -0.04 1.64 1.63 1xwhA9 LEU 320 HB3 -0.03 0.32 -0.13 -0.04 1.64 1.77 1xwhA9 LEU 320 HG -0.03 0.02 0.04 -0.04 1.64 1.64 1xwhA9 LEU 320 HD13 -0.03 -0.01 -0.21 -0.04 0.93 0.64 1xwhA9 LEU 320 HD23 -0.15 0.02 -0.25 -0.04 0.89 0.48 1xwhA9 ALA 321 H 0.03 0.06 -0.04 -0.55 8.40 7.90 1xwhA9 ALA 321 HA 0.01 0.15 0.38 -0.75 4.34 4.13 1xwhA9 ALA 321 HB3 -0.00 0.01 0.05 -0.04 1.41 1.44 1xwhA9 CYS 322 H 0.08 -0.04 -0.60 -0.55 8.50 7.40 1xwhA9 CYS 322 HA 0.05 0.13 0.51 -0.75 4.58 4.52 1xwhA9 CYS 322 HB2 0.19 -0.03 0.09 -0.04 2.97 3.18 1xwhA9 CYS 322 HB3 0.15 -0.04 0.06 -0.04 2.97 3.11 1xwhA9 LEU 323 H 0.05 0.27 -0.29 -0.55 8.37 7.85 1xwhA9 LEU 323 HA -0.05 -0.06 0.44 -0.75 4.35 3.92 1xwhA9 LEU 323 HB2 0.04 0.20 0.19 -0.04 1.64 2.03 1xwhA9 LEU 323 HB3 0.08 0.30 -0.20 -0.04 1.64 1.77 1xwhA9 LEU 323 HG 0.29 0.01 -0.04 -0.04 1.64 1.86 1xwhA9 LEU 323 HD13 0.18 -0.01 -0.02 -0.04 0.93 1.04 1xwhA9 LEU 323 HD23 0.04 -0.02 -0.13 -0.04 0.89 0.73 1xwhA9 SER 324 H -0.03 0.10 -0.00 -0.55 8.46 7.98 1xwhA9 SER 324 HA 0.01 0.10 0.54 -0.75 4.49 4.39 1xwhA9 SER 324 HB2 -0.01 0.11 -0.07 -0.04 3.95 3.94 1xwhA9 SER 324 HB3 -0.02 -0.07 0.13 -0.04 3.93 3.93 1xwhA9 PRO 325 HA 0.01 0.11 0.30 -0.51 4.44 4.35 1xwhA9 PRO 325 HB2 0.02 0.11 -0.09 -0.04 2.28 2.29 1xwhA9 PRO 325 HB3 0.01 -0.00 0.07 -0.04 2.02 2.06 1xwhA9 PRO 325 HG2 0.04 0.01 0.00 -0.04 2.03 2.04 1xwhA9 PRO 325 HG3 0.02 0.02 0.05 -0.04 2.03 2.08 1xwhA9 PRO 325 HD2 0.02 0.05 0.24 -0.04 3.68 3.94 1xwhA9 PRO 325 HD3 0.00 0.08 0.23 -0.04 3.65 3.92 1xwhA9 PRO 326 HA 0.03 0.10 0.29 -0.51 4.44 4.34 1xwhA9 PRO 326 HB2 0.01 -0.05 -0.07 -0.04 2.28 2.13 1xwhA9 PRO 326 HB3 0.02 0.34 0.17 -0.04 2.02 2.51 1xwhA9 PRO 326 HG2 0.01 -0.05 0.06 -0.04 2.03 2.01 1xwhA9 PRO 326 HG3 0.01 0.03 0.09 -0.04 2.03 2.12 1xwhA9 PRO 326 HD2 0.01 0.01 0.16 -0.04 3.68 3.82 1xwhA9 PRO 326 HD3 0.01 0.16 0.21 -0.04 3.65 3.99 1xwhA9 LEU 327 H 0.01 0.53 0.23 -0.55 8.37 8.59 1xwhA9 LEU 327 HA 0.02 0.08 0.67 -0.75 4.35 4.37 1xwhA9 LEU 327 HB2 -0.07 -0.11 0.10 -0.04 1.64 1.52 1xwhA9 LEU 327 HB3 -0.05 0.13 0.08 -0.04 1.64 1.76 1xwhA9 LEU 327 HG 0.06 0.05 0.04 -0.04 1.64 1.75 1xwhA9 LEU 327 HD13 -0.27 -0.01 -0.01 -0.04 0.93 0.60 1xwhA9 LEU 327 HD23 0.13 0.01 -0.05 -0.04 0.89 0.94 1xwhA9 ARG 328 H 0.00 0.14 0.15 -0.55 8.46 8.20 1xwhA9 ARG 328 HA -0.01 0.12 0.53 -0.75 4.34 4.23 1xwhA9 ARG 328 HB2 -0.00 -0.00 0.03 -0.04 1.90 1.89 1xwhA9 ARG 328 HB3 0.00 0.04 0.06 -0.04 1.80 1.87 1xwhA9 ARG 328 HG2 0.00 -0.03 0.12 -0.04 1.67 1.71 1xwhA9 ARG 328 HG3 -0.00 0.02 -0.13 -0.04 1.67 1.51 1xwhA9 ARG 328 HD2 0.00 -0.00 -0.02 -0.04 3.22 3.16 1xwhA9 ARG 328 HD3 0.00 -0.00 -0.03 -0.04 3.22 3.15 1xwhA9 GLU 329 H -0.02 0.11 0.02 -0.55 8.60 8.17 1xwhA9 GLU 329 HA -0.03 0.17 0.60 -0.75 4.29 4.28 1xwhA9 GLU 329 HB2 -0.02 -0.00 0.07 -0.04 2.09 2.09 1xwhA9 GLU 329 HB3 -0.01 0.05 -0.15 -0.04 1.99 1.84 1xwhA9 GLU 329 HG2 -0.01 -0.09 -0.10 -0.04 2.34 2.09 1xwhA9 GLU 329 HG3 -0.02 0.05 -0.43 -0.04 2.34 1.90 1xwhA9 ILE 330 H -0.05 0.13 0.06 -0.55 8.25 7.84 1xwhA9 ILE 330 HA -0.15 0.12 0.60 -0.75 4.18 4.00 1xwhA9 ILE 330 HB -0.05 -0.04 0.13 -0.04 1.89 1.89 1xwhA9 ILE 330 HG12 -0.11 0.03 -0.07 -0.04 1.49 1.30 1xwhA9 ILE 330 HG13 -0.06 -0.09 0.03 -0.04 1.21 1.06 1xwhA9 ILE 330 HG23 -0.10 0.04 -0.12 -0.04 0.93 0.71 1xwhA9 ILE 330 HD13 -0.05 0.01 -0.05 -0.04 0.88 0.76 1xwhA9 PRO 331 HA -0.00 0.02 0.35 -0.51 4.44 4.30 1xwhA9 PRO 331 HB2 0.09 0.05 -0.18 -0.04 2.28 2.20 1xwhA9 PRO 331 HB3 0.04 0.02 0.03 -0.04 2.02 2.07 1xwhA9 PRO 331 HG2 -0.13 -0.00 -0.02 -0.04 2.03 1.83 1xwhA9 PRO 331 HG3 -0.04 0.03 0.02 -0.04 2.03 2.00 1xwhA9 PRO 331 HD2 -0.30 0.03 0.21 -0.04 3.68 3.57 1xwhA9 PRO 331 HD3 -0.15 0.38 0.33 -0.04 3.65 4.17 1xwhA9 SER 332 H 0.02 0.12 0.12 -0.55 8.46 8.18 1xwhA9 SER 332 HA 0.02 0.17 0.81 -0.75 4.49 4.74 1xwhA9 SER 332 HB2 0.01 0.03 0.05 -0.04 3.95 4.00 1xwhA9 SER 332 HB3 0.02 -0.03 0.14 -0.04 3.93 4.02 1xwhA9 GLY 333 H 0.05 0.28 0.18 -0.55 8.43 8.39 1xwhA9 GLY 333 HA2 0.05 0.04 0.26 -0.51 4.01 3.85 1xwhA9 GLY 333 HA3 0.06 0.17 0.85 -0.51 4.01 4.58 1xwhA9 THR 334 H 0.06 0.17 0.07 -0.55 8.28 8.04 1xwhA9 THR 334 HA 0.10 0.17 0.82 -0.75 4.39 4.73 1xwhA9 THR 334 HB 0.03 0.00 0.02 -0.04 4.32 4.34 1xwhA9 THR 334 HG23 0.04 0.01 -0.01 -0.04 1.22 1.22 1xwhA9 TRP 335 H 0.26 0.30 0.12 -0.55 7.97 8.11 1xwhA9 TRP 335 HA 0.01 0.14 0.59 -0.75 4.62 4.61 1xwhA9 TRP 335 HB2 0.02 0.08 -0.11 -0.04 3.23 3.18 1xwhA9 TRP 335 HB3 0.03 0.05 0.02 -0.04 3.23 3.29 1xwhA9 TRP 335 HD1 0.01 0.02 -0.07 -0.04 7.22 7.14 1xwhA9 TRP 335 HE1 -0.00 0.05 -0.09 -0.04 10.20 10.12 1xwhA9 TRP 335 HE3 0.07 0.04 -0.40 -0.04 7.59 7.26 1xwhA9 TRP 335 HZ2 -0.06 0.03 -0.10 -0.04 7.44 7.27 1xwhA9 TRP 335 HZ3 0.28 0.05 -0.11 -0.04 7.13 7.31 1xwhA9 TRP 335 HH2 0.10 -0.04 -0.09 -0.04 7.19 7.12 1xwhA9 ARG 336 H -0.67 0.30 0.15 -0.55 8.46 7.68 1xwhA9 ARG 336 HA -0.42 -0.06 1.05 -0.75 4.34 4.15 1xwhA9 ARG 336 HB2 -0.25 0.08 0.08 -0.04 1.90 1.77 1xwhA9 ARG 336 HB3 -0.23 -0.02 -0.02 -0.04 1.80 1.48 1xwhA9 ARG 336 HG2 -0.11 -0.11 -0.09 -0.04 1.67 1.32 1xwhA9 ARG 336 HG3 -0.09 0.07 -0.45 -0.04 1.67 1.16 1xwhA9 ARG 336 HD2 -0.08 0.05 -0.08 -0.04 3.22 3.07 1xwhA9 ARG 336 HD3 -0.09 0.01 -0.10 -0.04 3.22 3.00 1xwhA9 CYS 337 H -0.57 0.03 0.17 -0.55 8.50 7.58 1xwhA9 CYS 337 HA -0.90 0.23 0.40 -0.75 4.58 3.56 1xwhA9 CYS 337 HB2 -0.21 -0.06 0.18 -0.04 2.97 2.84 1xwhA9 CYS 337 HB3 -0.27 0.13 0.10 -0.04 2.97 2.89 1xwhA9 SER 338 H -0.22 0.20 0.17 -0.55 8.46 8.06 1xwhA9 SER 338 HA -0.13 0.16 0.29 -0.75 4.49 4.05 1xwhA9 SER 338 HB2 -0.09 -0.05 0.14 -0.04 3.95 3.91 1xwhA9 SER 338 HB3 -0.07 0.09 0.09 -0.04 3.93 3.99 1xwhA9 SER 339 H -0.08 0.06 -0.10 -0.55 8.46 7.80 1xwhA9 SER 339 HA -0.04 0.14 0.37 -0.75 4.49 4.21 1xwhA9 SER 339 HB2 -0.01 -0.08 0.01 -0.04 3.95 3.82 1xwhA9 SER 339 HB3 -0.01 0.09 0.01 -0.04 3.93 3.98 1xwhA9 CYS 340 H -0.12 0.03 -0.41 -0.55 8.50 7.46 1xwhA9 CYS 340 HA -0.06 0.14 0.51 -0.75 4.58 4.41 1xwhA9 CYS 340 HB2 -0.20 0.11 -0.01 -0.04 2.97 2.82 1xwhA9 CYS 340 HB3 -0.11 0.06 -0.02 -0.04 2.97 2.87 1xwhA9 LEU 341 H -0.15 0.52 -0.10 -0.55 8.37 8.10 1xwhA9 LEU 341 HA -0.09 0.03 0.38 -0.75 4.35 3.92 1xwhA9 LEU 341 HB2 -0.10 0.04 0.10 -0.04 1.64 1.64 1xwhA9 LEU 341 HB3 -0.08 -0.01 0.04 -0.04 1.64 1.55 1xwhA9 LEU 341 HG -0.22 0.21 -0.15 -0.04 1.64 1.44 1xwhA9 LEU 341 HD13 -0.13 -0.02 -0.04 -0.04 0.93 0.70 1xwhA9 LEU 341 HD23 -0.13 -0.02 -0.01 -0.04 0.89 0.69 1xwhA9 GLN 342 H -0.07 0.56 -0.25 -0.55 8.47 8.16 1xwhA9 GLN 342 HA -0.04 0.03 0.39 -0.75 4.36 3.99 1xwhA9 GLN 342 HB2 -0.04 0.01 0.08 -0.04 2.15 2.16 1xwhA9 GLN 342 HB3 -0.04 0.13 0.05 -0.04 2.02 2.12 1xwhA9 GLN 342 HG2 -0.02 0.02 -0.00 -0.04 2.40 2.36 1xwhA9 GLN 342 HG3 -0.02 -0.03 0.06 -0.04 2.39 2.35 1xwhA9 GLN 342 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.90 1xwhA9 GLN 342 HE22 -0.01 -0.04 -0.02 -0.04 7.69 7.58 1xwhA9 ALA 343 H -0.05 0.27 -0.71 -0.55 8.40 7.37 1xwhA9 ALA 343 HA -0.02 0.07 0.50 -0.75 4.34 4.14 1xwhA9 ALA 343 HB3 -0.03 0.02 0.09 -0.04 1.41 1.44 1xwhA9 THR 344 H -0.04 0.31 -0.37 -0.55 8.28 7.63 1xwhA9 THR 344 HA -0.03 -0.03 0.51 -0.75 4.39 4.09 1xwhA9 THR 344 HB -0.03 -0.03 0.00 -0.04 4.32 4.22 1xwhA9 THR 344 HG23 -0.04 -0.01 0.05 -0.04 1.22 1.18 1xwhA9 VAL 345 H -0.02 0.08 0.20 -0.55 8.24 7.95 1xwhA9 VAL 345 HA -0.01 0.14 0.72 -0.75 4.13 4.22 1xwhA9 VAL 345 HB -0.01 0.02 0.06 -0.04 2.12 2.15 1xwhA9 VAL 345 HG13 -0.01 0.03 0.03 -0.04 0.97 0.98 1xwhA9 VAL 345 HG23 -0.01 -0.02 0.09 -0.04 0.95 0.97 1xwhA9 GLN 346 H -0.01 0.21 0.18 -0.55 8.47 8.30 1xwhA9 GLN 346 HA -0.01 0.18 0.67 -0.75 4.36 4.45 1xwhA9 GLN 346 HB2 -0.01 0.04 -0.07 -0.04 2.15 2.07 1xwhA9 GLN 346 HB3 -0.01 -0.11 0.09 -0.04 2.02 1.96 1xwhA9 GLN 346 HG2 -0.01 0.04 -0.06 -0.04 2.40 2.32 1xwhA9 GLN 346 HG3 -0.02 0.05 -0.58 -0.04 2.39 1.81 1xwhA9 GLN 346 HE21 -0.02 -0.03 -0.05 -0.04 6.97 6.83 1xwhA9 GLN 346 HE22 -0.02 0.04 -0.12 -0.04 7.69 7.55 1xwhA9 GLU 347 H -0.01 0.15 0.06 -0.55 8.60 8.26 1xwhA9 GLU 347 HA -0.01 0.13 0.49 -0.75 4.29 4.15 1xwhA9 GLU 347 HB2 -0.01 -0.01 0.21 -0.04 2.09 2.24 1xwhA9 GLU 347 HB3 -0.00 0.04 0.06 -0.04 1.99 2.04 1xwhA9 GLU 347 HG2 -0.00 0.04 -0.01 -0.04 2.34 2.33 1xwhA9 GLU 347 HG3 -0.01 -0.03 0.06 -0.04 2.34 2.33 1xwhA9 VAL 348 H -0.01 0.44 0.24 -0.55 8.24 8.37 1xwhA9 VAL 348 HA -0.01 0.06 0.70 -0.75 4.13 4.13 1xwhA9 VAL 348 HB -0.01 0.04 -0.06 -0.04 2.12 2.05 1xwhA9 VAL 348 HG13 -0.01 -0.00 -0.05 -0.04 0.97 0.87 1xwhA9 VAL 348 HG23 -0.01 0.03 0.09 -0.04 0.95 1.02 1xwhA9 GLN 349 H -0.01 0.12 0.13 -0.55 8.47 8.17 1xwhA9 GLN 349 HA -0.00 0.12 0.50 -0.75 4.36 4.22 1xwhA9 GLN 349 HB2 -0.00 -0.04 0.12 -0.04 2.15 2.18 1xwhA9 GLN 349 HB3 -0.00 0.04 -0.03 -0.04 2.02 1.99 1xwhA9 GLN 349 HG2 -0.00 0.02 0.01 -0.04 2.40 2.38 1xwhA9 GLN 349 HG3 -0.00 0.04 0.08 -0.04 2.39 2.46 1xwhA9 GLN 349 HE21 -0.00 -0.00 0.05 -0.04 6.97 6.98 1xwhA9 GLN 349 HE22 -0.00 -0.02 0.02 -0.04 7.69 7.65 1xwhA9 PRO 350 HA -0.00 0.03 0.33 -0.51 4.44 4.29 1xwhA9 PRO 350 HB2 -0.00 0.02 0.10 -0.04 2.28 2.35 1xwhA9 PRO 350 HB3 -0.00 0.04 0.11 -0.04 2.02 2.13 1xwhA9 PRO 350 HG2 -0.00 0.01 0.16 -0.04 2.03 2.15 1xwhA9 PRO 350 HG3 -0.00 0.04 0.12 -0.04 2.03 2.14 1xwhA9 PRO 350 HD2 -0.00 0.02 0.23 -0.04 3.68 3.89 1xwhA9 PRO 350 HD3 -0.00 0.29 0.28 -0.04 3.65 4.18 1xwhA9 ARG 351 H -0.00 0.18 0.18 -0.55 8.46 8.26 1xwhA9 ARG 351 HA -0.00 0.10 0.49 -0.75 4.34 4.17 1xwhA9 ARG 351 HB2 -0.00 0.07 0.13 -0.04 1.90 2.05 1xwhA9 ARG 351 HB3 -0.00 -0.02 0.22 -0.04 1.80 1.96 1xwhA9 ARG 351 HG2 -0.00 -0.02 0.11 -0.04 1.67 1.72 1xwhA9 ARG 351 HG3 -0.00 -0.01 0.02 -0.04 1.67 1.64 1xwhA9 ARG 351 HD2 -0.00 -0.02 0.03 -0.04 3.22 3.18 1xwhA9 ARG 351 HD3 -0.00 0.01 0.03 -0.04 3.22 3.22 1xwhA9 ALA 352 H -0.00 0.71 -0.23 -0.55 8.40 8.33 1xwhA9 ALA 352 HA -0.00 0.10 0.80 -0.75 4.34 4.49 1xwhA9 ALA 352 HB3 -0.00 0.01 -0.06 -0.04 1.41 1.32 1xwhA9 GLU 353 H -0.00 0.11 0.05 -0.55 8.60 8.22 1xwhA9 GLU 353 HA -0.00 0.16 0.81 -0.75 4.29 4.51 1xwhA9 GLU 353 HB2 -0.00 -0.00 0.05 -0.04 2.09 2.09 1xwhA9 GLU 353 HB3 -0.00 -0.03 0.05 -0.04 1.99 1.97 1xwhA9 GLU 353 HG2 -0.00 0.05 -0.05 -0.04 2.34 2.30 1xwhA9 GLU 353 HG3 -0.00 -0.02 -0.10 -0.04 2.34 2.18 1xwhA9 GLU 354 H -0.00 0.07 0.07 -0.55 8.60 8.19 1xwhA9 GLU 354 HA -0.00 0.04 0.19 -0.75 4.29 3.76 1xwhA9 GLU 354 HB2 -0.00 0.24 0.05 -0.04 2.09 2.34 1xwhA9 GLU 354 HB3 -0.00 -0.00 0.07 -0.04 1.99 2.01 1xwhA9 GLU 354 HG2 -0.00 0.00 -0.02 -0.04 2.34 2.28 1xwhA9 GLU 354 HG3 -0.00 -0.06 -0.28 -0.04 2.34 1.95