============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 3 0.840 -9.427 8.729 1.501 -99.200 -91.000 PHE 4 1.000 -17.021 12.075 1.914 -99.200 -91.000 HIS 22 0.900 8.339 17.731 11.573 -99.200 -91.000 TYR 31 0.840 -3.692 9.945 8.315 -99.200 -91.000 PHE 39 1.000 9.868 23.414 10.471 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w2mE1 ASN 285 HA 0.03 -0.04 0.10 -0.75 4.76 4.10 2w2mE1 LEU 286 H 0.02 0.18 0.09 -0.55 8.37 8.11 2w2mE1 LEU 286 HA 0.08 0.13 0.86 -0.75 4.35 4.66 2w2mE1 LEU 286 HB2 0.03 -0.02 0.05 -0.04 1.64 1.65 2w2mE1 LEU 286 HB3 0.08 0.09 0.03 -0.04 1.64 1.79 2w2mE1 LEU 286 HG 0.02 -0.01 -0.03 -0.04 1.64 1.57 2w2mE1 LEU 286 HD13 0.02 -0.00 0.00 -0.04 0.93 0.91 2w2mE1 LEU 286 HD23 0.04 0.01 0.04 -0.04 0.89 0.94 2w2mE1 TYR 287 H 0.20 0.13 0.10 -0.55 8.29 8.17 2w2mE1 TYR 287 HA 0.07 0.04 0.59 -0.75 4.56 4.51 2w2mE1 TYR 287 HB2 0.04 0.02 0.04 -0.04 3.06 3.12 2w2mE1 TYR 287 HB3 0.04 0.03 0.08 -0.04 2.98 3.09 2w2mE1 TYR 287 HD2 0.03 0.05 -0.18 -0.04 7.15 7.01 2w2mE1 TYR 287 HE2 -0.01 0.04 -0.13 -0.04 6.85 6.71 2w2mE1 PHE 288 H -0.40 -0.00 0.10 -0.55 8.34 7.49 2w2mE1 PHE 288 HA -0.08 0.25 0.93 -0.75 4.62 4.97 2w2mE1 PHE 288 HB2 -0.10 0.08 -0.02 -0.04 3.15 3.07 2w2mE1 PHE 288 HB3 -0.19 -0.14 0.22 -0.04 3.06 2.91 2w2mE1 PHE 288 HD2 -0.05 0.02 0.04 -0.04 7.28 7.25 2w2mE1 PHE 288 HE2 -0.03 -0.00 -0.02 -0.04 7.38 7.29 2w2mE1 PHE 288 HZ -0.02 -0.01 -0.02 -0.04 7.32 7.23 2w2mE1 GLN 289 H -0.32 0.07 0.21 -0.55 8.47 7.88 2w2mE1 GLN 289 HA -0.27 0.26 0.89 -0.75 4.36 4.49 2w2mE1 GLN 289 HB2 -0.44 -0.01 0.01 -0.04 2.15 1.67 2w2mE1 GLN 289 HB3 -0.26 0.03 0.05 -0.04 2.02 1.80 2w2mE1 GLN 289 HG2 -0.42 0.07 -0.00 -0.04 2.40 2.00 2w2mE1 GLN 289 HG3 -1.31 -0.05 -0.37 -0.04 2.39 0.62 2w2mE1 GLN 289 HE21 -0.20 -0.02 -0.02 -0.04 6.97 6.69 2w2mE1 GLN 289 HE22 -0.30 0.03 -0.02 -0.04 7.69 7.35 2w2mE1 GLY 290 H -0.53 -0.11 0.14 -0.55 8.43 7.38 2w2mE1 GLY 290 HA2 -0.10 0.01 0.32 -0.51 4.01 3.73 2w2mE1 GLY 290 HA3 0.03 0.20 0.84 -0.51 4.01 4.57 2w2mE1 ALA 291 H 0.06 0.10 0.17 -0.55 8.40 8.18 2w2mE1 ALA 291 HA 0.01 0.14 0.64 -0.75 4.34 4.38 2w2mE1 ALA 291 HB3 0.03 0.02 0.07 -0.04 1.41 1.50 2w2mE1 MET 292 H 0.01 0.17 0.20 -0.55 8.47 8.30 2w2mE1 MET 292 HA 0.01 0.32 1.07 -0.75 4.52 5.17 2w2mE1 MET 292 HB2 0.01 -0.01 0.07 -0.04 2.15 2.17 2w2mE1 MET 292 HB3 0.01 -0.02 0.14 -0.04 2.03 2.13 2w2mE1 MET 292 HG2 0.01 0.03 -0.09 -0.04 2.63 2.53 2w2mE1 MET 292 HG3 0.01 0.04 -0.01 -0.04 2.56 2.55 2w2mE1 MET 292 HE3 0.01 -0.00 -0.03 -0.04 2.10 2.04 2w2mE1 GLY 293 H 0.02 0.59 0.30 -0.55 8.43 8.80 2w2mE1 GLY 293 HA2 0.01 0.04 0.32 -0.51 4.01 3.87 2w2mE1 GLY 293 HA3 0.01 0.05 0.42 -0.51 4.01 3.98 2w2mE1 THR 294 H 0.02 0.15 -0.24 -0.55 8.28 7.67 2w2mE1 THR 294 HA 0.01 0.17 0.84 -0.75 4.39 4.66 2w2mE1 THR 294 HB 0.03 -0.04 -0.04 -0.04 4.32 4.23 2w2mE1 THR 294 HG23 0.01 -0.02 -0.21 -0.04 1.22 0.95 2w2mE1 ASN 295 H -0.01 0.21 0.04 -0.55 8.53 8.22 2w2mE1 ASN 295 HA -0.01 0.21 0.88 -0.75 4.76 5.08 2w2mE1 ASN 295 HB2 -0.01 0.10 0.05 -0.04 2.88 2.98 2w2mE1 ASN 295 HB3 -0.02 0.00 0.20 -0.04 2.79 2.93 2w2mE1 ASN 295 HD21 -0.02 0.03 -0.02 -0.04 7.03 6.98 2w2mE1 ASN 295 HD22 -0.01 0.05 0.00 -0.04 7.74 7.74 2w2mE1 GLU 296 H -0.06 0.40 -0.06 -0.55 8.60 8.33 2w2mE1 GLU 296 HA -0.13 0.10 0.29 -0.75 4.29 3.80 2w2mE1 GLU 296 HB2 -0.44 0.05 -0.06 -0.04 2.09 1.60 2w2mE1 GLU 296 HB3 -0.70 0.06 0.00 -0.04 1.99 1.31 2w2mE1 GLU 296 HG2 0.19 0.03 -0.02 -0.04 2.34 2.50 2w2mE1 GLU 296 HG3 0.00 -0.03 -0.07 -0.04 2.34 2.20 2w2mE1 CYS 297 H -0.14 0.09 -0.42 -0.55 8.50 7.47 2w2mE1 CYS 297 HA -0.20 0.09 0.22 -0.75 4.58 3.94 2w2mE1 CYS 297 HB2 -0.06 0.02 -0.10 -0.04 2.97 2.80 2w2mE1 CYS 297 HB3 -0.06 0.05 -0.03 -0.04 2.97 2.89 2w2mE1 LEU 298 H -0.08 0.33 -0.35 -0.55 8.37 7.73 2w2mE1 LEU 298 HA -0.04 0.07 0.47 -0.75 4.35 4.09 2w2mE1 LEU 298 HB2 -0.04 0.13 0.05 -0.04 1.64 1.74 2w2mE1 LEU 298 HB3 -0.03 -0.01 0.08 -0.04 1.64 1.64 2w2mE1 LEU 298 HG -0.04 -0.05 0.06 -0.04 1.64 1.57 2w2mE1 LEU 298 HD13 -0.02 0.00 0.05 -0.04 0.93 0.92 2w2mE1 LEU 298 HD23 -0.02 -0.00 -0.00 -0.04 0.89 0.82 2w2mE1 ASP 299 H -0.10 0.26 -0.54 -0.55 8.40 7.47 2w2mE1 ASP 299 HA -0.04 0.14 0.76 -0.75 4.63 4.74 2w2mE1 ASP 299 HB2 -0.05 -0.04 0.02 -0.04 2.71 2.60 2w2mE1 ASP 299 HB3 -0.09 0.11 0.18 -0.04 2.70 2.86 2w2mE1 ASN 300 H -0.04 0.31 -0.10 -0.55 8.53 8.15 2w2mE1 ASN 300 HA -0.03 0.06 0.28 -0.75 4.76 4.31 2w2mE1 ASN 300 HB2 -0.02 -0.02 -0.14 -0.04 2.88 2.65 2w2mE1 ASN 300 HB3 -0.03 0.09 0.04 -0.04 2.79 2.85 2w2mE1 ASN 300 HD21 -0.01 0.02 0.00 -0.04 7.03 7.00 2w2mE1 ASN 300 HD22 -0.01 -0.01 0.05 -0.04 7.74 7.73 2w2mE1 ASN 301 H -0.05 0.21 -0.09 -0.55 8.53 8.05 2w2mE1 ASN 301 HA -0.06 0.17 0.33 -0.75 4.76 4.43 2w2mE1 ASN 301 HB2 -0.03 -0.04 -0.01 -0.04 2.88 2.76 2w2mE1 ASN 301 HB3 -0.02 0.21 0.19 -0.04 2.79 3.12 2w2mE1 ASN 301 HD21 -0.00 -0.12 0.05 -0.04 7.03 6.92 2w2mE1 ASN 301 HD22 -0.01 0.22 -0.09 -0.04 7.74 7.82 2w2mE1 GLY 302 H -0.14 0.32 -0.49 -0.55 8.43 7.58 2w2mE1 GLY 302 HA2 -0.39 0.10 0.21 -0.51 4.01 3.41 2w2mE1 GLY 302 HA3 -0.26 -0.03 0.34 -0.51 4.01 3.55 2w2mE1 GLY 303 H -0.02 0.51 -0.50 -0.55 8.43 7.87 2w2mE1 GLY 303 HA2 0.01 0.02 0.27 -0.51 4.01 3.80 2w2mE1 GLY 303 HA3 0.04 0.02 0.58 -0.51 4.01 4.14 2w2mE1 CYS 304 H 0.05 0.31 -0.49 -0.55 8.50 7.82 2w2mE1 CYS 304 HA 0.06 0.11 0.51 -0.75 4.58 4.51 2w2mE1 CYS 304 HB2 0.05 0.05 -0.16 -0.04 2.97 2.87 2w2mE1 CYS 304 HB3 0.07 -0.13 -0.06 -0.04 2.97 2.82 2w2mE1 SER 305 H 0.07 0.58 0.31 -0.55 8.46 8.88 2w2mE1 SER 305 HA -0.00 0.08 0.44 -0.75 4.49 4.25 2w2mE1 SER 305 HB2 0.08 0.01 0.25 -0.04 3.95 4.25 2w2mE1 SER 305 HB3 0.20 -0.10 0.34 -0.04 3.93 4.32 2w2mE1 HIS 306 H 0.14 0.05 -0.13 -0.55 8.41 7.92 2w2mE1 HIS 306 HA -0.06 0.21 0.88 -0.75 4.63 4.91 2w2mE1 HIS 306 HB2 -0.07 0.13 0.26 -0.04 3.26 3.54 2w2mE1 HIS 306 HB3 -0.09 -0.02 0.09 -0.04 3.20 3.14 2w2mE1 HIS 306 HD2 -0.20 -0.02 -0.01 -0.04 6.97 6.70 2w2mE1 HIS 306 HE1 -0.16 0.07 -0.00 -0.04 7.75 7.61 2w2mE1 VAL 307 H 0.10 0.37 0.19 -0.55 8.24 8.35 2w2mE1 VAL 307 HA 0.03 0.19 0.86 -0.75 4.13 4.46 2w2mE1 VAL 307 HB 0.03 -0.03 0.01 -0.04 2.12 2.09 2w2mE1 VAL 307 HG13 0.02 -0.01 -0.23 -0.04 0.97 0.71 2w2mE1 VAL 307 HG23 0.02 0.00 -0.12 -0.04 0.95 0.82 2w2mE1 CYS 308 H 0.02 0.22 0.17 -0.55 8.50 8.36 2w2mE1 CYS 308 HA 0.09 0.25 0.98 -0.75 4.58 5.15 2w2mE1 CYS 308 HB2 0.02 0.29 -0.00 -0.04 2.97 3.24 2w2mE1 CYS 308 HB3 -0.00 -0.08 0.09 -0.04 2.97 2.94 2w2mE1 ASN 309 H 0.11 0.64 0.19 -0.55 8.53 8.93 2w2mE1 ASN 309 HA 0.04 0.14 0.90 -0.75 4.76 5.09 2w2mE1 ASN 309 HB2 0.04 0.00 -0.10 -0.04 2.88 2.77 2w2mE1 ASN 309 HB3 0.05 -0.04 0.08 -0.04 2.79 2.84 2w2mE1 ASN 309 HD21 0.02 0.01 -0.11 -0.04 7.03 6.91 2w2mE1 ASN 309 HD22 0.02 -0.01 -0.10 -0.04 7.74 7.61 2w2mE1 ASP 310 H 0.03 0.21 0.07 -0.55 8.40 8.17 2w2mE1 ASP 310 HA 0.08 0.04 0.49 -0.75 4.63 4.49 2w2mE1 ASP 310 HB2 0.00 -0.10 0.08 -0.04 2.71 2.65 2w2mE1 ASP 310 HB3 0.02 0.01 0.19 -0.04 2.70 2.87 2w2mE1 LEU 311 H 0.10 0.21 0.40 -0.55 8.37 8.55 2w2mE1 LEU 311 HA 0.03 0.01 0.52 -0.75 4.35 4.15 2w2mE1 LEU 311 HB2 0.04 0.23 -0.42 -0.04 1.64 1.45 2w2mE1 LEU 311 HB3 0.01 -0.13 -0.01 -0.04 1.64 1.48 2w2mE1 LEU 311 HG 0.05 0.06 0.00 -0.04 1.64 1.71 2w2mE1 LEU 311 HD13 -0.02 0.01 -0.12 -0.04 0.93 0.76 2w2mE1 LEU 311 HD23 0.01 -0.02 -0.11 -0.04 0.89 0.73 2w2mE1 LYS 312 H 0.01 0.07 0.11 -0.55 8.42 8.06 2w2mE1 LYS 312 HA 0.01 0.05 0.45 -0.75 4.32 4.08 2w2mE1 LYS 312 HB2 0.01 0.02 0.14 -0.04 1.87 1.99 2w2mE1 LYS 312 HB3 0.00 -0.04 0.13 -0.04 1.79 1.83 2w2mE1 LYS 312 HG2 0.00 -0.01 -0.17 -0.04 1.46 1.25 2w2mE1 LYS 312 HG3 0.01 -0.01 0.06 -0.04 1.46 1.48 2w2mE1 LYS 312 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 2w2mE1 LYS 312 HD3 0.00 0.00 -0.01 -0.04 1.68 1.64 2w2mE1 LYS 312 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 2w2mE1 LYS 312 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 2w2mE1 ILE 313 H -0.00 0.06 -0.08 -0.55 8.25 7.67 2w2mE1 ILE 313 HA 0.01 0.24 0.96 -0.75 4.18 4.62 2w2mE1 ILE 313 HB -0.05 -0.03 0.06 -0.04 1.89 1.84 2w2mE1 ILE 313 HG12 -0.01 -0.15 -0.19 -0.04 1.49 1.10 2w2mE1 ILE 313 HG13 -0.03 -0.00 -0.04 -0.04 1.21 1.10 2w2mE1 ILE 313 HG23 -0.06 0.04 -0.32 -0.04 0.93 0.54 2w2mE1 ILE 313 HD13 -0.00 0.01 -0.08 -0.04 0.88 0.76 2w2mE1 GLY 314 H 0.05 0.47 0.13 -0.55 8.43 8.52 2w2mE1 GLY 314 HA2 0.17 -0.12 0.39 -0.51 4.01 3.94 2w2mE1 GLY 314 HA3 0.08 0.19 0.59 -0.51 4.01 4.36 2w2mE1 TYR 315 H -0.05 0.34 0.34 -0.55 8.29 8.37 2w2mE1 TYR 315 HA 0.00 -0.06 0.82 -0.75 4.56 4.57 2w2mE1 TYR 315 HB2 0.01 0.09 0.06 -0.04 3.06 3.17 2w2mE1 TYR 315 HB3 0.01 -0.02 -0.33 -0.04 2.98 2.60 2w2mE1 TYR 315 HD2 0.02 -0.01 -0.16 -0.04 7.15 6.96 2w2mE1 TYR 315 HE2 0.01 0.05 -0.06 -0.04 6.85 6.81 2w2mE1 GLU 316 H 0.15 0.47 0.36 -0.55 8.60 9.03 2w2mE1 GLU 316 HA -0.21 0.20 0.77 -0.75 4.29 4.29 2w2mE1 GLU 316 HB2 -0.04 0.04 0.15 -0.04 2.09 2.20 2w2mE1 GLU 316 HB3 -0.05 0.04 -0.06 -0.04 1.99 1.88 2w2mE1 GLU 316 HG2 0.03 -0.01 0.05 -0.04 2.34 2.37 2w2mE1 GLU 316 HG3 0.02 -0.01 -0.31 -0.04 2.34 2.00 2w2mE1 CYS 317 H -0.02 0.21 0.20 -0.55 8.50 8.34 2w2mE1 CYS 317 HA 0.09 0.23 1.12 -0.75 4.58 5.26 2w2mE1 CYS 317 HB2 0.02 -0.00 0.03 -0.04 2.97 2.99 2w2mE1 CYS 317 HB3 0.05 -0.02 0.02 -0.04 2.97 2.99 2w2mE1 LEU 318 H 0.04 0.87 0.34 -0.55 8.37 9.07 2w2mE1 LEU 318 HA 0.01 0.16 0.90 -0.75 4.35 4.65 2w2mE1 LEU 318 HB2 0.02 -0.02 -0.04 -0.04 1.64 1.57 2w2mE1 LEU 318 HB3 0.00 0.05 -0.08 -0.04 1.64 1.57 2w2mE1 LEU 318 HG 0.01 0.03 -0.06 -0.04 1.64 1.58 2w2mE1 LEU 318 HD13 0.02 0.02 -0.55 -0.04 0.93 0.39 2w2mE1 LEU 318 HD23 0.01 -0.00 -0.13 -0.04 0.89 0.73 2w2mE1 CYS 319 H -0.02 0.21 0.14 -0.55 8.50 8.29 2w2mE1 CYS 319 HA -0.18 0.14 0.89 -0.75 4.58 4.68 2w2mE1 CYS 319 HB2 -0.00 0.01 -0.04 -0.04 2.97 2.89 2w2mE1 CYS 319 HB3 -0.03 0.11 -0.13 -0.04 2.97 2.88 2w2mE1 PRO 320 HA -0.02 0.09 0.60 -0.51 4.44 4.60 2w2mE1 PRO 320 HB2 -0.01 0.10 0.05 -0.04 2.28 2.38 2w2mE1 PRO 320 HB3 -0.08 0.02 0.09 -0.04 2.02 2.01 2w2mE1 PRO 320 HG2 -0.78 0.06 -0.09 -0.04 2.03 1.18 2w2mE1 PRO 320 HG3 -0.51 0.06 0.01 -0.04 2.03 1.55 2w2mE1 PRO 320 HD2 -0.70 0.05 0.15 -0.04 3.68 3.13 2w2mE1 PRO 320 HD3 -0.45 0.12 0.11 -0.04 3.65 3.40 2w2mE1 ASP 321 H 0.05 0.09 0.13 -0.55 8.40 8.13 2w2mE1 ASP 321 HA 0.06 0.09 0.53 -0.75 4.63 4.56 2w2mE1 ASP 321 HB2 0.05 -0.00 0.13 -0.04 2.71 2.84 2w2mE1 ASP 321 HB3 0.04 0.02 0.03 -0.04 2.70 2.75 2w2mE1 GLY 322 H 0.03 0.15 0.16 -0.55 8.43 8.23 2w2mE1 GLY 322 HA2 -0.06 0.01 0.32 -0.51 4.01 3.77 2w2mE1 GLY 322 HA3 -0.08 0.11 0.61 -0.51 4.01 4.14 2w2mE1 PHE 323 H 0.16 0.27 -0.18 -0.55 8.34 8.04 2w2mE1 PHE 323 HA -0.04 0.23 0.88 -0.75 4.62 4.94 2w2mE1 PHE 323 HB2 -0.11 0.22 -0.13 -0.04 3.15 3.08 2w2mE1 PHE 323 HB3 -0.12 -0.09 -0.12 -0.04 3.06 2.69 2w2mE1 PHE 323 HD2 -0.06 0.05 -0.52 -0.04 7.28 6.71 2w2mE1 PHE 323 HE2 0.00 0.00 -0.14 -0.04 7.38 7.21 2w2mE1 PHE 323 HZ 0.02 -0.01 -0.09 -0.04 7.32 7.20 2w2mE1 GLN 324 H 0.07 0.58 0.33 -0.55 8.47 8.89 2w2mE1 GLN 324 HA 0.03 0.00 0.92 -0.75 4.36 4.56 2w2mE1 GLN 324 HB2 0.01 0.00 0.04 -0.04 2.15 2.16 2w2mE1 GLN 324 HB3 0.01 0.00 0.03 -0.04 2.02 2.02 2w2mE1 GLN 324 HG2 0.01 0.04 -0.03 -0.04 2.40 2.37 2w2mE1 GLN 324 HG3 -0.01 0.04 -0.21 -0.04 2.39 2.16 2w2mE1 GLN 324 HE21 -0.00 -0.02 -0.00 -0.04 6.97 6.91 2w2mE1 GLN 324 HE22 0.00 -0.00 0.03 -0.04 7.69 7.68 2w2mE1 LEU 325 H 0.02 0.18 0.11 -0.55 8.37 8.13 2w2mE1 LEU 325 HA 0.03 0.23 0.57 -0.75 4.35 4.42 2w2mE1 LEU 325 HB2 0.01 0.01 -0.04 -0.04 1.64 1.58 2w2mE1 LEU 325 HB3 0.00 -0.02 0.06 -0.04 1.64 1.64 2w2mE1 LEU 325 HG 0.01 -0.15 -0.44 -0.04 1.64 1.02 2w2mE1 LEU 325 HD13 0.02 0.03 -0.58 -0.04 0.93 0.36 2w2mE1 LEU 325 HD23 -0.01 0.09 -0.13 -0.04 0.89 0.80 2w2mE1 VAL 326 H 0.03 1.08 0.38 -0.55 8.24 9.19 2w2mE1 VAL 326 HA 0.01 0.13 0.91 -0.75 4.13 4.43 2w2mE1 VAL 326 HB 0.03 0.04 0.09 -0.04 2.12 2.24 2w2mE1 VAL 326 HG13 0.01 0.00 -0.04 -0.04 0.97 0.90 2w2mE1 VAL 326 HG23 0.03 0.03 -0.14 -0.04 0.95 0.83 2w2mE1 ALA 327 H 0.01 0.20 0.15 -0.55 8.40 8.21 2w2mE1 ALA 327 HA -0.00 0.07 0.34 -0.75 4.34 3.99 2w2mE1 ALA 327 HB3 0.01 0.05 0.09 -0.04 1.41 1.51 2w2mE1 GLN 328 H -0.00 0.07 -0.49 -0.55 8.47 7.50 2w2mE1 GLN 328 HA -0.01 -0.00 0.16 -0.75 4.36 3.75 2w2mE1 GLN 328 HB2 -0.03 0.19 -0.26 -0.04 2.15 2.00 2w2mE1 GLN 328 HB3 -0.05 0.02 0.11 -0.04 2.02 2.06 2w2mE1 GLN 328 HG2 -0.04 0.04 -0.04 -0.04 2.40 2.32 2w2mE1 GLN 328 HG3 -0.03 -0.00 -0.01 -0.04 2.39 2.31 2w2mE1 GLN 328 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.91 2w2mE1 GLN 328 HE22 -0.01 0.04 -0.02 -0.04 7.69 7.66 2w2mE1 ARG 329 H 0.02 0.18 -0.59 -0.55 8.46 7.51 2w2mE1 ARG 329 HA 0.04 0.14 0.89 -0.75 4.34 4.65 2w2mE1 ARG 329 HB2 0.02 -0.02 0.02 -0.04 1.90 1.88 2w2mE1 ARG 329 HB3 0.04 0.23 -0.03 -0.04 1.80 2.00 2w2mE1 ARG 329 HG2 0.01 -0.01 -0.35 -0.04 1.67 1.27 2w2mE1 ARG 329 HG3 0.02 -0.04 -0.05 -0.04 1.67 1.56 2w2mE1 ARG 329 HD2 0.08 0.03 -0.18 -0.04 3.22 3.11 2w2mE1 ARG 329 HD3 0.07 0.02 -0.11 -0.04 3.22 3.16 2w2mE1 ARG 330 H 0.03 0.50 0.20 -0.55 8.46 8.63 2w2mE1 ARG 330 HA 0.07 0.10 0.79 -0.75 4.34 4.54 2w2mE1 ARG 330 HB2 0.04 0.06 0.14 -0.04 1.90 2.10 2w2mE1 ARG 330 HB3 0.06 0.02 -0.09 -0.04 1.80 1.74 2w2mE1 ARG 330 HG2 0.05 0.04 0.01 -0.04 1.67 1.72 2w2mE1 ARG 330 HG3 0.03 0.03 -0.08 -0.04 1.67 1.62 2w2mE1 ARG 330 HD2 0.04 -0.02 -0.03 -0.04 3.22 3.16 2w2mE1 ARG 330 HD3 0.03 0.02 -0.02 -0.04 3.22 3.21 2w2mE1 CYS 331 H 0.12 0.15 0.21 -0.55 8.50 8.43 2w2mE1 CYS 331 HA 0.06 0.28 0.80 -0.75 4.58 4.96 2w2mE1 CYS 331 HB2 -0.35 0.00 0.11 -0.04 2.97 2.69 2w2mE1 CYS 331 HB3 -0.24 0.01 -0.05 -0.04 2.97 2.66 2w2mE1 GLU 332 H 0.16 0.55 0.35 -0.55 8.60 9.12 2w2mE1 GLU 332 HA 0.26 0.15 0.76 -0.75 4.29 4.72 2w2mE1 GLU 332 HB2 0.06 0.02 -0.04 -0.04 2.09 2.09 2w2mE1 GLU 332 HB3 0.05 -0.01 0.04 -0.04 1.99 2.02 2w2mE1 GLU 332 HG2 0.09 0.00 0.01 -0.04 2.34 2.40 2w2mE1 GLU 332 HG3 0.10 0.09 -0.55 -0.04 2.34 1.94 2w2mE1 ASP 333 H -0.01 0.15 0.07 -0.55 8.40 8.07 2w2mE1 ASP 333 HA -0.19 0.07 0.24 -0.75 4.63 4.00