============================================================================= 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. HIS 17 0.900 30.332 25.044 82.521 -99.200 -91.000 PHE 21 1.000 41.212 16.941 76.566 -99.200 -91.000 TYR 29 0.840 40.017 20.800 56.024 -99.200 -91.000 HIS 40 0.900 50.257 24.933 67.066 -99.200 -91.000 HIS 42 0.900 49.598 29.305 71.621 -99.200 -91.000 HIS 64 0.900 37.818 14.776 70.259 -99.200 -91.000 PHE 65 1.000 35.800 22.855 72.962 -99.200 -91.000 PHE 74 1.000 37.895 26.971 71.465 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2v33A1 GLU 292 HA 0.00 -0.11 0.21 -0.75 4.29 3.63 2v33A1 GLU 292 HB2 0.00 -0.01 0.02 -0.04 2.09 2.06 2v33A1 GLU 292 HB3 0.00 -0.03 0.05 -0.04 1.99 1.96 2v33A1 GLU 292 HG2 0.00 -0.03 0.00 -0.04 2.34 2.27 2v33A1 GLU 292 HG3 0.00 0.10 -0.21 -0.04 2.34 2.19 2v33A1 ALA 293 H -0.00 0.01 0.09 -0.55 8.40 7.95 2v33A1 ALA 293 HA -0.01 0.10 0.46 -0.75 4.34 4.14 2v33A1 ALA 293 HB3 -0.01 -0.02 0.14 -0.04 1.41 1.48 2v33A1 PRO 294 HA -0.00 0.03 0.48 -0.51 4.44 4.44 2v33A1 PRO 294 HB2 -0.05 -0.07 -0.17 -0.04 2.28 1.95 2v33A1 PRO 294 HB3 -0.00 0.10 -0.04 -0.04 2.02 2.03 2v33A1 PRO 294 HG2 -0.03 -0.04 -0.24 -0.04 2.03 1.68 2v33A1 PRO 294 HG3 -0.01 0.16 -0.29 -0.04 2.03 1.85 2v33A1 PRO 294 HD2 -0.03 0.13 0.12 -0.04 3.68 3.86 2v33A1 PRO 294 HD3 -0.01 0.16 0.17 -0.04 3.65 3.92 2v33A1 THR 295 H 0.01 0.06 0.18 -0.55 8.28 7.97 2v33A1 THR 295 HA -0.01 0.12 0.80 -0.75 4.39 4.54 2v33A1 THR 295 HB 0.01 -0.08 0.16 -0.04 4.32 4.36 2v33A1 THR 295 HG23 0.01 0.01 -0.13 -0.04 1.22 1.06 2v33A1 ILE 296 H -0.01 0.16 0.15 -0.55 8.25 8.00 2v33A1 ILE 296 HA 0.02 0.26 0.67 -0.75 4.18 4.38 2v33A1 ILE 296 HB -0.05 -0.06 0.15 -0.04 1.89 1.89 2v33A1 ILE 296 HG12 -0.09 0.06 -0.28 -0.04 1.49 1.14 2v33A1 ILE 296 HG13 -0.17 0.04 -0.22 -0.04 1.21 0.82 2v33A1 ILE 296 HG23 -0.09 -0.01 -0.19 -0.04 0.93 0.60 2v33A1 ILE 296 HD13 -0.33 0.01 -0.29 -0.04 0.88 0.23 2v33A1 ILE 297 H 0.10 0.66 0.36 -0.55 8.25 8.82 2v33A1 ILE 297 HA 0.03 0.13 0.88 -0.75 4.18 4.46 2v33A1 ILE 297 HB 0.05 0.01 0.04 -0.04 1.89 1.95 2v33A1 ILE 297 HG12 0.02 0.02 -0.14 -0.04 1.49 1.35 2v33A1 ILE 297 HG13 0.03 -0.07 -0.70 -0.04 1.21 0.43 2v33A1 ILE 297 HG23 0.02 0.00 -0.03 -0.04 0.93 0.88 2v33A1 ILE 297 HD13 0.02 0.00 -0.15 -0.04 0.88 0.72 2v33A1 ASP 298 H 0.02 0.17 0.16 -0.55 8.40 8.21 2v33A1 ASP 298 HA 0.02 0.06 0.33 -0.75 4.63 4.29 2v33A1 ASP 298 HB2 0.03 0.05 -0.12 -0.04 2.71 2.63 2v33A1 ASP 298 HB3 0.01 0.03 0.14 -0.04 2.70 2.84 2v33A1 LEU 299 H 0.04 -0.01 -0.27 -0.55 8.37 7.59 2v33A1 LEU 299 HA 0.10 0.31 0.54 -0.75 4.35 4.55 2v33A1 LEU 299 HB2 0.03 -0.03 -0.13 -0.04 1.64 1.46 2v33A1 LEU 299 HB3 0.01 -0.00 -0.11 -0.04 1.64 1.50 2v33A1 LEU 299 HG 0.01 -0.02 -0.38 -0.04 1.64 1.21 2v33A1 LEU 299 HD13 0.04 0.04 -0.20 -0.04 0.93 0.77 2v33A1 LEU 299 HD23 -0.02 -0.02 -0.39 -0.04 0.89 0.42 2v33A1 THR 300 H 0.05 0.61 0.46 -0.55 8.28 8.85 2v33A1 THR 300 HA -0.01 0.00 0.78 -0.75 4.39 4.41 2v33A1 THR 300 HB -0.02 0.00 0.10 -0.04 4.32 4.36 2v33A1 THR 300 HG23 -0.00 -0.01 -0.18 -0.04 1.22 0.98 2v33A1 CYS 301 H -0.05 0.29 0.21 -0.55 8.50 8.40 2v33A1 CYS 301 HA -0.03 0.31 1.10 -0.75 4.58 5.20 2v33A1 CYS 301 HB2 -0.10 -0.05 -0.27 -0.04 2.97 2.51 2v33A1 CYS 301 HB3 -0.13 0.25 0.02 -0.04 2.97 3.07 2v33A1 THR 302 H -0.02 0.59 0.33 -0.55 8.28 8.63 2v33A1 THR 302 HA -0.02 0.17 0.81 -0.75 4.39 4.59 2v33A1 THR 302 HB -0.00 -0.06 0.13 -0.04 4.32 4.34 2v33A1 THR 302 HG23 0.01 0.01 -0.15 -0.04 1.22 1.04 2v33A1 VAL 303 H 0.00 0.26 0.12 -0.55 8.24 8.07 2v33A1 VAL 303 HA 0.12 0.08 0.98 -0.75 4.13 4.56 2v33A1 VAL 303 HB 0.08 0.10 0.07 -0.04 2.12 2.34 2v33A1 VAL 303 HG13 0.35 -0.01 -0.30 -0.04 0.97 0.97 2v33A1 VAL 303 HG23 -0.01 -0.04 -0.25 -0.04 0.95 0.61 2v33A1 ALA 304 H 0.09 0.46 0.32 -0.55 8.40 8.73 2v33A1 ALA 304 HA 0.04 0.09 0.42 -0.75 4.34 4.13 2v33A1 ALA 304 HB3 0.03 -0.02 0.03 -0.04 1.41 1.41 2v33A1 THR 305 H 0.08 0.30 0.22 -0.55 8.28 8.32 2v33A1 THR 305 HA 0.04 0.20 0.74 -0.75 4.39 4.62 2v33A1 THR 305 HB 0.01 0.03 -0.03 -0.04 4.32 4.29 2v33A1 THR 305 HG23 0.02 0.02 -0.12 -0.04 1.22 1.10 2v33A1 CYS 306 H 0.04 0.31 0.09 -0.55 8.50 8.40 2v33A1 CYS 306 HA -0.03 0.17 0.81 -0.75 4.58 4.78 2v33A1 CYS 306 HB2 0.22 0.02 -0.37 -0.04 2.97 2.81 2v33A1 CYS 306 HB3 0.13 0.06 -0.07 -0.04 2.97 3.05 2v33A1 THR 307 H -0.07 0.45 0.04 -0.55 8.28 8.16 2v33A1 THR 307 HA -0.05 0.00 0.79 -0.75 4.39 4.38 2v33A1 THR 307 HB -0.06 0.00 0.08 -0.04 4.32 4.30 2v33A1 THR 307 HG23 -0.06 0.06 0.10 -0.04 1.22 1.27 2v33A1 HIS 308 H -0.14 0.40 0.09 -0.55 8.41 8.21 2v33A1 HIS 308 HA 0.00 0.09 0.75 -0.75 4.63 4.72 2v33A1 HIS 308 HB2 0.02 -0.01 -0.26 -0.04 3.26 2.97 2v33A1 HIS 308 HB3 0.04 0.16 -0.11 -0.04 3.20 3.25 2v33A1 HIS 308 HD2 0.03 -0.05 -0.27 -0.04 6.97 6.63 2v33A1 HIS 308 HE1 0.01 0.00 -0.03 -0.04 7.75 7.68 2v33A1 SER 309 H 0.00 0.30 0.45 -0.55 8.46 8.66 2v33A1 SER 309 HA -0.02 0.14 0.75 -0.75 4.49 4.61 2v33A1 SER 309 HB2 -0.07 -0.05 0.12 -0.04 3.95 3.91 2v33A1 SER 309 HB3 -0.10 0.04 -0.34 -0.04 3.93 3.49 2v33A1 SER 310 H -0.05 0.14 0.17 -0.55 8.46 8.16 2v33A1 SER 310 HA -0.07 0.12 0.45 -0.75 4.49 4.23 2v33A1 SER 310 HB2 -0.07 0.03 0.10 -0.04 3.95 3.97 2v33A1 SER 310 HB3 -0.04 0.02 0.09 -0.04 3.93 3.96 2v33A1 ASP 311 H -0.10 -0.03 -0.19 -0.55 8.40 7.52 2v33A1 ASP 311 HA -0.30 0.22 0.74 -0.75 4.63 4.53 2v33A1 ASP 311 HB2 -0.08 -0.01 -0.07 -0.04 2.71 2.51 2v33A1 ASP 311 HB3 -0.09 -0.01 0.05 -0.04 2.70 2.62 2v33A1 PHE 312 H -0.18 0.17 0.05 -0.55 8.34 7.83 2v33A1 PHE 312 HA -0.09 0.11 0.59 -0.75 4.62 4.48 2v33A1 PHE 312 HB2 -0.05 0.01 0.20 -0.04 3.15 3.27 2v33A1 PHE 312 HB3 -0.01 0.00 0.08 -0.04 3.06 3.10 2v33A1 PHE 312 HD2 -0.02 -0.06 -0.21 -0.04 7.28 6.95 2v33A1 PHE 312 HE2 -0.00 0.06 -0.16 -0.04 7.38 7.24 2v33A1 PHE 312 HZ 0.00 0.09 -0.03 -0.04 7.32 7.33 2v33A1 GLY 313 H -0.09 0.36 0.24 -0.55 8.43 8.40 2v33A1 GLY 313 HA2 -0.05 0.11 0.59 -0.51 4.01 4.16 2v33A1 GLY 313 HA3 -0.09 0.09 0.40 -0.51 4.01 3.90 2v33A1 GLY 314 H -0.33 0.42 0.00 -0.55 8.43 7.97 2v33A1 GLY 314 HA2 -0.42 0.32 0.99 -0.51 4.01 4.39 2v33A1 GLY 314 HA3 -2.00 -0.06 0.27 -0.51 4.01 1.70 2v33A1 VAL 315 H -0.01 0.62 0.35 -0.55 8.24 8.64 2v33A1 VAL 315 HA -0.04 0.25 0.97 -0.75 4.13 4.56 2v33A1 VAL 315 HB 0.02 -0.10 0.16 -0.04 2.12 2.16 2v33A1 VAL 315 HG13 -0.10 0.01 -0.03 -0.04 0.97 0.81 2v33A1 VAL 315 HG23 0.09 0.02 -0.17 -0.04 0.95 0.85 2v33A1 LEU 316 H 0.04 0.73 0.34 -0.55 8.37 8.93 2v33A1 LEU 316 HA 0.10 0.17 1.14 -0.75 4.35 5.01 2v33A1 LEU 316 HB2 0.02 0.05 -0.09 -0.04 1.64 1.59 2v33A1 LEU 316 HB3 0.23 -0.04 -0.22 -0.04 1.64 1.57 2v33A1 LEU 316 HG 0.12 0.00 -0.13 -0.04 1.64 1.59 2v33A1 LEU 316 HD13 0.00 0.00 -0.43 -0.04 0.93 0.46 2v33A1 LEU 316 HD23 0.09 -0.01 -0.29 -0.04 0.89 0.64 2v33A1 THR 317 H 0.02 0.72 0.40 -0.55 8.28 8.87 2v33A1 THR 317 HA 0.00 0.25 1.13 -0.75 4.39 5.02 2v33A1 THR 317 HB 0.00 -0.01 0.12 -0.04 4.32 4.39 2v33A1 THR 317 HG23 0.00 -0.00 -0.16 -0.04 1.22 1.02 2v33A1 LEU 318 H 0.04 0.76 0.36 -0.55 8.37 8.99 2v33A1 LEU 318 HA 0.03 0.33 1.08 -0.75 4.35 5.04 2v33A1 LEU 318 HB2 0.10 -0.09 0.08 -0.04 1.64 1.69 2v33A1 LEU 318 HB3 0.09 0.05 -0.07 -0.04 1.64 1.67 2v33A1 LEU 318 HG 0.01 -0.05 -0.21 -0.04 1.64 1.35 2v33A1 LEU 318 HD13 -0.02 -0.01 -0.23 -0.04 0.93 0.63 2v33A1 LEU 318 HD23 -0.02 0.01 -0.22 -0.04 0.89 0.61 2v33A1 THR 319 H 0.05 0.61 0.35 -0.55 8.28 8.74 2v33A1 THR 319 HA -0.09 0.00 1.13 -0.75 4.39 4.68 2v33A1 THR 319 HB -0.09 0.00 0.14 -0.04 4.32 4.33 2v33A1 THR 319 HG23 -0.04 0.01 -0.10 -0.04 1.22 1.05 2v33A1 TYR 320 H -0.51 0.70 0.32 -0.55 8.29 8.25 2v33A1 TYR 320 HA -0.01 0.24 0.49 -0.75 4.56 4.53 2v33A1 TYR 320 HB2 -0.01 0.05 -0.03 -0.04 3.06 3.03 2v33A1 TYR 320 HB3 -0.01 -0.03 -0.36 -0.04 2.98 2.54 2v33A1 TYR 320 HD2 -0.01 0.01 -0.73 -0.04 7.15 6.37 2v33A1 TYR 320 HE2 -0.01 0.01 -0.37 -0.04 6.85 6.44 2v33A1 LYS 321 H 0.12 0.63 0.27 -0.55 8.42 8.88 2v33A1 LYS 321 HA -0.02 0.22 0.85 -0.75 4.32 4.62 2v33A1 LYS 321 HB2 0.04 -0.09 0.05 -0.04 1.87 1.84 2v33A1 LYS 321 HB3 0.02 0.04 0.03 -0.04 1.79 1.85 2v33A1 LYS 321 HG2 -0.03 0.09 0.01 -0.04 1.46 1.49 2v33A1 LYS 321 HG3 -0.01 -0.03 -0.14 -0.04 1.46 1.24 2v33A1 LYS 321 HD2 0.00 -0.04 -0.06 -0.04 1.69 1.55 2v33A1 LYS 321 HD3 0.00 0.00 -0.03 -0.04 1.68 1.62 2v33A1 LYS 321 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 2v33A1 LYS 321 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2v33A1 THR 322 H 0.08 0.31 0.15 -0.55 8.28 8.27 2v33A1 THR 322 HA 0.09 0.37 0.78 -0.75 4.39 4.88 2v33A1 THR 322 HB 0.23 -0.01 -0.29 -0.04 4.32 4.21 2v33A1 THR 322 HG23 0.17 -0.01 -0.38 -0.04 1.22 0.96 2v33A1 ASN 323 H 0.04 0.19 0.21 -0.55 8.53 8.41 2v33A1 ASN 323 HA 0.02 0.13 0.58 -0.75 4.76 4.74 2v33A1 ASN 323 HB2 0.01 0.03 0.09 -0.04 2.88 2.98 2v33A1 ASN 323 HB3 0.02 0.01 0.10 -0.04 2.79 2.87 2v33A1 ASN 323 HD21 0.01 0.08 0.00 -0.04 7.03 7.08 2v33A1 ASN 323 HD22 0.01 0.02 -0.01 -0.04 7.74 7.72 2v33A1 LYS 324 H 0.03 0.14 -0.06 -0.55 8.42 7.98 2v33A1 LYS 324 HA 0.02 0.08 0.62 -0.75 4.32 4.29 2v33A1 LYS 324 HB2 0.01 0.04 0.11 -0.04 1.87 1.99 2v33A1 LYS 324 HB3 0.01 0.08 -0.24 -0.04 1.79 1.60 2v33A1 LYS 324 HG2 0.01 -0.22 -0.10 -0.04 1.46 1.11 2v33A1 LYS 324 HG3 0.01 0.14 -0.32 -0.04 1.46 1.25 2v33A1 LYS 324 HD2 0.01 0.03 -0.03 -0.04 1.69 1.66 2v33A1 LYS 324 HD3 0.01 -0.05 -0.08 -0.04 1.68 1.51 2v33A1 LYS 324 HE2 0.00 -0.08 -0.23 -0.04 2.99 2.64 2v33A1 LYS 324 HE3 0.00 -0.01 -0.12 -0.04 2.99 2.82 2v33A1 ASN 325 H 0.02 0.10 0.13 -0.55 8.53 8.23 2v33A1 ASN 325 HA 0.03 0.19 0.66 -0.75 4.76 4.89 2v33A1 ASN 325 HB2 0.01 -0.01 0.14 -0.04 2.88 2.99 2v33A1 ASN 325 HB3 0.02 0.07 0.09 -0.04 2.79 2.92 2v33A1 ASN 325 HD21 0.02 -0.04 0.07 -0.04 7.03 7.04 2v33A1 ASN 325 HD22 0.01 0.06 0.05 -0.04 7.74 7.82 2v33A1 GLY 326 H 0.01 0.58 0.33 -0.55 8.43 8.80 2v33A1 GLY 326 HA2 -0.00 0.03 0.33 -0.51 4.01 3.86 2v33A1 GLY 326 HA3 -0.00 0.15 0.44 -0.51 4.01 4.09 2v33A1 ASP 327 H -0.01 0.19 0.19 -0.55 8.40 8.23 2v33A1 ASP 327 HA -0.02 0.20 0.97 -0.75 4.63 5.02 2v33A1 ASP 327 HB2 -0.01 0.01 0.11 -0.04 2.71 2.78 2v33A1 ASP 327 HB3 -0.02 -0.01 0.01 -0.04 2.70 2.64 2v33A1 CYS 328 H -0.05 0.63 0.40 -0.55 8.50 8.93 2v33A1 CYS 328 HA -0.04 0.18 0.89 -0.75 4.58 4.85 2v33A1 CYS 328 HB2 -0.10 -0.03 0.04 -0.04 2.97 2.84 2v33A1 CYS 328 HB3 -0.09 -0.05 -0.03 -0.04 2.97 2.76 2v33A1 SER 329 H -0.04 0.14 0.17 -0.55 8.46 8.18 2v33A1 SER 329 HA -0.13 0.15 0.91 -0.75 4.49 4.66 2v33A1 SER 329 HB2 -0.33 0.15 0.11 -0.04 3.95 3.84 2v33A1 SER 329 HB3 -0.02 -0.02 0.15 -0.04 3.93 3.99 2v33A1 VAL 330 H -0.28 0.60 0.10 -0.55 8.24 8.11 2v33A1 VAL 330 HA -0.15 0.44 0.75 -0.75 4.13 4.42 2v33A1 VAL 330 HB -0.07 0.01 -0.07 -0.04 2.12 1.95 2v33A1 VAL 330 HG13 -0.08 0.00 -0.20 -0.04 0.97 0.65 2v33A1 VAL 330 HG23 -0.09 -0.00 -0.44 -0.04 0.95 0.37 2v33A1 HIS 331 H -0.01 0.35 0.26 -0.55 8.41 8.46 2v33A1 HIS 331 HA -0.07 0.19 0.86 -0.75 4.63 4.86 2v33A1 HIS 331 HB2 0.02 -0.03 -0.05 -0.04 3.26 3.17 2v33A1 HIS 331 HB3 -0.09 -0.01 -0.05 -0.04 3.20 3.01 2v33A1 HIS 331 HD2 -0.02 0.02 0.07 -0.04 6.97 6.99 2v33A1 HIS 331 HE1 0.02 -0.03 -0.07 -0.04 7.75 7.63 2v33A1 SER 332 H -0.10 0.31 0.17 -0.55 8.46 8.30 2v33A1 SER 332 HA 0.05 0.24 0.48 -0.75 4.49 4.51 2v33A1 SER 332 HB2 0.12 0.03 -0.02 -0.04 3.95 4.03 2v33A1 SER 332 HB3 -0.00 -0.09 0.05 -0.04 3.93 3.85 2v33A1 HIS 333 H 0.11 0.23 0.05 -0.55 8.41 8.26 2v33A1 HIS 333 HA 0.03 0.17 0.94 -0.75 4.63 5.02 2v33A1 HIS 333 HB2 0.01 -0.00 0.19 -0.04 3.26 3.43 2v33A1 HIS 333 HB3 0.01 0.03 0.09 -0.04 3.20 3.29 2v33A1 HIS 333 HD2 -0.01 0.00 -0.10 -0.04 6.97 6.81 2v33A1 HIS 333 HE1 -0.04 0.02 -0.01 -0.04 7.75 7.68 2v33A1 SER 334 H 0.03 0.41 0.10 -0.55 8.46 8.45 2v33A1 SER 334 HA 0.06 0.17 0.95 -0.75 4.49 4.91 2v33A1 SER 334 HB2 0.09 0.04 -0.11 -0.04 3.95 3.94 2v33A1 SER 334 HB3 -0.03 0.26 0.08 -0.04 3.93 4.20 2v33A1 ASN 335 H 0.04 0.22 0.18 -0.55 8.53 8.41 2v33A1 ASN 335 HA 0.02 0.18 0.62 -0.75 4.76 4.82 2v33A1 ASN 335 HB2 0.02 -0.01 0.10 -0.04 2.88 2.95 2v33A1 ASN 335 HB3 0.01 0.04 0.14 -0.04 2.79 2.94 2v33A1 ASN 335 HD21 0.02 0.03 0.02 -0.04 7.03 7.06 2v33A1 ASN 335 HD22 0.02 0.00 0.04 -0.04 7.74 7.76 2v33A1 VAL 336 H 0.00 -0.09 -0.43 -0.55 8.24 7.17 2v33A1 VAL 336 HA 0.00 0.00 0.82 -0.75 4.13 4.20 2v33A1 VAL 336 HB 0.03 0.00 -0.06 -0.04 2.12 2.05 2v33A1 VAL 336 HG13 0.07 -0.03 -0.16 -0.04 0.97 0.81 2v33A1 VAL 336 HG23 0.03 -0.01 -0.01 -0.04 0.95 0.92 2v33A1 ALA 337 H -0.11 0.14 0.03 -0.55 8.40 7.91 2v33A1 ALA 337 HA -0.10 0.32 0.96 -0.75 4.34 4.77 2v33A1 ALA 337 HB3 -0.89 -0.01 -0.16 -0.04 1.41 0.30 2v33A1 THR 338 H 0.01 0.58 0.31 -0.55 8.28 8.63 2v33A1 THR 338 HA -0.02 0.19 0.90 -0.75 4.39 4.71 2v33A1 THR 338 HB 0.12 -0.10 0.08 -0.04 4.32 4.38 2v33A1 THR 338 HG23 0.09 0.07 -0.05 -0.04 1.22 1.30 2v33A1 LEU 339 H 0.01 0.18 0.13 -0.55 8.37 8.14 2v33A1 LEU 339 HA 0.11 0.10 0.73 -0.75 4.35 4.53 2v33A1 LEU 339 HB2 0.00 0.09 0.06 -0.04 1.64 1.75 2v33A1 LEU 339 HB3 0.00 -0.07 0.04 -0.04 1.64 1.57 2v33A1 LEU 339 HG 0.02 -0.05 -0.11 -0.04 1.64 1.47 2v33A1 LEU 339 HD13 0.01 0.01 -0.27 -0.04 0.93 0.64 2v33A1 LEU 339 HD23 0.12 -0.02 -0.17 -0.04 0.89 0.78 2v33A1 GLN 340 H -0.17 0.62 0.29 -0.55 8.47 8.66 2v33A1 GLN 340 HA -0.41 0.11 0.67 -0.75 4.36 3.98 2v33A1 GLN 340 HB2 -1.80 -0.03 0.04 -0.04 2.15 0.32 2v33A1 GLN 340 HB3 -0.39 -0.10 0.18 -0.04 2.02 1.67 2v33A1 GLN 340 HG2 -0.28 -0.01 -0.17 -0.04 2.40 1.89 2v33A1 GLN 340 HG3 -0.54 0.02 0.05 -0.04 2.39 1.88 2v33A1 GLN 340 HE21 -0.13 0.01 0.01 -0.04 6.97 6.83 2v33A1 GLN 340 HE22 -0.07 0.01 0.01 -0.04 7.69 7.60 2v33A1 GLU 341 H -0.08 0.01 0.07 -0.55 8.60 8.06 2v33A1 GLU 341 HA -0.06 0.13 0.46 -0.75 4.29 4.07 2v33A1 GLU 341 HB2 -0.03 -0.03 0.05 -0.04 2.09 2.04 2v33A1 GLU 341 HB3 -0.04 0.02 0.06 -0.04 1.99 1.99 2v33A1 GLU 341 HG2 0.01 0.11 0.11 -0.04 2.34 2.53 2v33A1 GLU 341 HG3 -0.03 0.03 0.04 -0.04 2.34 2.35 2v33A1 ALA 342 H -0.04 0.05 0.27 -0.55 8.40 8.13 2v33A1 ALA 342 HA -0.08 0.33 0.95 -0.75 4.34 4.79 2v33A1 ALA 342 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 2v33A1 THR 343 H -0.05 0.09 0.25 -0.55 8.28 8.01 2v33A1 THR 343 HA -0.09 0.00 0.95 -0.75 4.39 4.50 2v33A1 THR 343 HB -0.04 0.00 -0.01 -0.04 4.32 4.24 2v33A1 THR 343 HG23 -0.04 0.00 -0.18 -0.04 1.22 0.96 2v33A1 ALA 344 H -0.06 0.78 0.36 -0.55 8.40 8.93 2v33A1 ALA 344 HA -0.02 0.16 0.88 -0.75 4.34 4.61 2v33A1 ALA 344 HB3 -0.04 0.02 -0.10 -0.04 1.41 1.25 2v33A1 LYS 345 H -0.00 0.19 0.12 -0.55 8.42 8.18 2v33A1 LYS 345 HA -0.01 0.16 0.78 -0.75 4.32 4.50 2v33A1 LYS 345 HB2 0.01 -0.02 0.21 -0.04 1.87 2.04 2v33A1 LYS 345 HB3 0.01 0.06 0.05 -0.04 1.79 1.86 2v33A1 LYS 345 HG2 -0.00 -0.07 -0.03 -0.04 1.46 1.31 2v33A1 LYS 345 HG3 0.00 0.03 0.02 -0.04 1.46 1.47 2v33A1 LYS 345 HD2 0.00 0.03 -0.04 -0.04 1.69 1.64 2v33A1 LYS 345 HD3 -0.01 0.02 -0.07 -0.04 1.68 1.58 2v33A1 LYS 345 HE2 -0.01 -0.04 -0.10 -0.04 2.99 2.80 2v33A1 LYS 345 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.93 2v33A1 VAL 346 H -0.02 0.60 0.32 -0.55 8.24 8.59 2v33A1 VAL 346 HA 0.05 0.02 0.54 -0.75 4.13 3.99 2v33A1 VAL 346 HB -0.05 0.13 0.06 -0.04 2.12 2.22 2v33A1 VAL 346 HG13 -0.02 -0.00 -0.27 -0.04 0.97 0.64 2v33A1 VAL 346 HG23 -0.20 -0.01 -0.17 -0.04 0.95 0.53 2v33A1 LYS 347 H 0.20 0.19 0.20 -0.55 8.42 8.45 2v33A1 LYS 347 HA 0.06 0.16 0.87 -0.75 4.32 4.66 2v33A1 LYS 347 HB2 0.06 -0.03 0.09 -0.04 1.87 1.94 2v33A1 LYS 347 HB3 0.03 -0.07 0.13 -0.04 1.79 1.85 2v33A1 LYS 347 HG2 0.05 0.16 -0.16 -0.04 1.46 1.47 2v33A1 LYS 347 HG3 0.03 0.02 0.00 -0.04 1.46 1.47 2v33A1 LYS 347 HD2 0.02 -0.03 0.02 -0.04 1.69 1.66 2v33A1 LYS 347 HD3 0.03 0.16 -0.14 -0.04 1.68 1.69 2v33A1 LYS 347 HE2 0.02 0.03 -0.13 -0.04 2.99 2.86 2v33A1 LYS 347 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.93 2v33A1 THR 348 H 0.04 0.17 0.07 -0.55 8.28 8.02 2v33A1 THR 348 HA 0.06 0.13 0.32 -0.75 4.39 4.15 2v33A1 THR 348 HB 0.01 0.10 0.04 -0.04 4.32 4.42 2v33A1 THR 348 HG23 0.03 0.02 -0.19 -0.04 1.22 1.04 2v33A1 ALA 349 H 0.00 -0.01 -0.26 -0.55 8.40 7.58 2v33A1 ALA 349 HA -0.05 0.12 0.47 -0.75 4.34 4.13 2v33A1 ALA 349 HB3 -0.02 -0.00 0.05 -0.04 1.41 1.39 2v33A1 GLY 350 H -0.13 0.25 -0.37 -0.55 8.43 7.64 2v33A1 GLY 350 HA2 -1.12 0.04 0.18 -0.51 4.01 2.61 2v33A1 GLY 350 HA3 -0.44 0.21 0.24 -0.51 4.01 3.52 2v33A1 LYS 351 H -0.12 0.09 -0.03 -0.55 8.42 7.80 2v33A1 LYS 351 HA -0.05 0.00 0.96 -0.75 4.32 4.48 2v33A1 LYS 351 HB2 -0.03 -0.06 -0.03 -0.04 1.87 1.71 2v33A1 LYS 351 HB3 -0.01 0.00 -0.01 -0.04 1.79 1.73 2v33A1 LYS 351 HG2 -0.11 0.00 -0.07 -0.04 1.46 1.24 2v33A1 LYS 351 HG3 -0.10 0.07 -0.32 -0.04 1.46 1.07 2v33A1 LYS 351 HD2 -0.03 -0.03 -0.07 -0.04 1.69 1.51 2v33A1 LYS 351 HD3 -0.03 0.00 -0.07 -0.04 1.68 1.54 2v33A1 LYS 351 HE2 -0.06 0.06 -0.04 -0.04 2.99 2.91 2v33A1 LYS 351 HE3 -0.03 0.00 -0.04 -0.04 2.99 2.87 2v33A1 VAL 352 H 0.15 0.68 0.32 -0.55 8.24 8.84 2v33A1 VAL 352 HA 0.08 0.14 0.74 -0.75 4.13 4.33 2v33A1 VAL 352 HB 0.12 -0.01 0.02 -0.04 2.12 2.20 2v33A1 VAL 352 HG13 0.00 -0.01 -0.28 -0.04 0.97 0.64 2v33A1 VAL 352 HG23 0.09 0.01 -0.21 -0.04 0.95 0.80 2v33A1 THR 353 H 0.02 0.20 0.17 -0.55 8.28 8.12 2v33A1 THR 353 HA -0.03 0.28 1.11 -0.75 4.39 4.99 2v33A1 THR 353 HB -0.01 -0.03 0.14 -0.04 4.32 4.38 2v33A1 THR 353 HG23 -0.17 0.02 -0.06 -0.04 1.22 0.96 2v33A1 LEU 354 H -0.09 0.66 0.36 -0.55 8.37 8.75 2v33A1 LEU 354 HA -0.06 0.17 0.92 -0.75 4.35 4.62 2v33A1 LEU 354 HB2 0.03 -0.02 -0.10 -0.04 1.64 1.52 2v33A1 LEU 354 HB3 0.03 -0.03 0.07 -0.04 1.64 1.66 2v33A1 LEU 354 HG -0.01 -0.04 -0.43 -0.04 1.64 1.12 2v33A1 LEU 354 HD13 0.00 0.01 -0.19 -0.04 0.93 0.71 2v33A1 LEU 354 HD23 -0.01 0.06 -0.13 -0.04 0.89 0.76 2v33A1 HIS 355 H 0.06 0.10 0.27 -0.55 8.41 8.29 2v33A1 HIS 355 HA 0.08 0.34 1.02 -0.75 4.63 5.32 2v33A1 HIS 355 HB2 -0.29 -0.11 0.14 -0.04 3.26 2.97 2v33A1 HIS 355 HB3 -0.08 0.15 0.21 -0.04 3.20 3.43 2v33A1 HIS 355 HD2 -0.01 0.09 0.00 -0.04 6.97 7.00 2v33A1 HIS 355 HE1 -0.02 0.03 -0.09 -0.04 7.75 7.62 2v33A1 PHE 356 H -0.04 0.60 0.30 -0.55 8.34 8.65 2v33A1 PHE 356 HA 0.14 0.21 0.81 -0.75 4.62 5.03 2v33A1 PHE 356 HB2 -0.12 0.04 -0.09 -0.04 3.15 2.94 2v33A1 PHE 356 HB3 0.03 0.00 -0.32 -0.04 3.06 2.73 2v33A1 PHE 356 HD2 -0.00 0.02 -0.47 -0.04 7.28 6.79 2v33A1 PHE 356 HE2 0.14 0.04 -0.35 -0.04 7.38 7.17 2v33A1 PHE 356 HZ 0.19 0.06 -0.21 -0.04 7.32 7.32 2v33A1 SER 357 H 0.31 0.61 0.36 -0.55 8.46 9.20 2v33A1 SER 357 HA -0.03 0.00 1.03 -0.75 4.49 4.74 2v33A1 SER 357 HB2 -0.11 0.00 0.01 -0.04 3.95 3.81 2v33A1 SER 357 HB3 -0.17 0.00 -0.23 -0.04 3.93 3.50 2v33A1 THR 358 H 0.03 0.36 0.32 -0.55 8.28 8.44 2v33A1 THR 358 HA 0.05 0.21 0.81 -0.75 4.39 4.70 2v33A1 THR 358 HB 0.24 -0.02 -0.13 -0.04 4.32 4.37 2v33A1 THR 358 HG23 0.21 0.01 -0.10 -0.04 1.22 1.29 2v33A1 ALA 359 H 0.03 0.28 0.16 -0.55 8.40 8.32 2v33A1 ALA 359 HA 0.07 0.20 0.80 -0.75 4.34 4.66 2v33A1 ALA 359 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 2v33A1 SER 360 H 0.05 0.07 -0.08 -0.55 8.46 7.95 2v33A1 SER 360 HA -0.08 0.22 0.85 -0.75 4.49 4.72 2v33A1 SER 360 HB2 0.01 0.06 -0.00 -0.04 3.95 3.98 2v33A1 SER 360 HB3 0.05 0.02 -0.02 -0.04 3.93 3.94 2v33A1 ALA 361 H -0.14 0.20 0.11 -0.55 8.40 8.02 2v33A1 ALA 361 HA 0.01 0.15 0.73 -0.75 4.34 4.48 2v33A1 ALA 361 HB3 -0.12 0.04 0.04 -0.04 1.41 1.33 2v33A1 SER 362 H 0.01 -0.05 -0.20 -0.55 8.46 7.67 2v33A1 SER 362 HA 0.06 0.00 0.98 -0.75 4.49 4.77 2v33A1 SER 362 HB2 0.02 0.00 0.09 -0.04 3.95 4.02 2v33A1 SER 362 HB3 0.03 0.00 0.14 -0.04 3.93 4.06 2v33A1 PRO 363 HA 0.11 -0.00 0.25 -0.51 4.44 4.29 2v33A1 PRO 363 HB2 0.35 0.03 -0.25 -0.04 2.28 2.36 2v33A1 PRO 363 HB3 0.16 -0.01 -0.07 -0.04 2.02 2.05 2v33A1 PRO 363 HG2 0.26 -0.00 -0.12 -0.04 2.03 2.13 2v33A1 PRO 363 HG3 0.34 0.03 -0.18 -0.04 2.03 2.18 2v33A1 PRO 363 HD2 0.14 0.32 -0.33 -0.04 3.68 3.76 2v33A1 PRO 363 HD3 0.13 0.16 -0.48 -0.04 3.65 3.42 2v33A1 SER 364 H 0.14 0.20 0.19 -0.55 8.46 8.44 2v33A1 SER 364 HA -0.05 0.40 0.71 -0.75 4.49 4.79 2v33A1 SER 364 HB2 0.01 0.07 -0.02 -0.04 3.95 3.97 2v33A1 SER 364 HB3 0.03 -0.05 0.09 -0.04 3.93 3.96 2v33A1 PHE 365 H -0.39 0.72 0.25 -0.55 8.34 8.37 2v33A1 PHE 365 HA -0.03 0.10 0.79 -0.75 4.62 4.73 2v33A1 PHE 365 HB2 -0.06 0.07 -0.10 -0.04 3.15 3.02 2v33A1 PHE 365 HB3 -0.05 -0.05 -0.22 -0.04 3.06 2.70 2v33A1 PHE 365 HD2 -0.13 -0.01 -0.43 -0.04 7.28 6.67 2v33A1 PHE 365 HE2 -0.41 0.02 -0.32 -0.04 7.38 6.63 2v33A1 PHE 365 HZ -1.80 -0.00 -0.30 -0.04 7.32 5.18 2v33A1 VAL 366 H 0.09 0.15 0.12 -0.55 8.24 8.06 2v33A1 VAL 366 HA -0.07 0.20 0.79 -0.75 4.13 4.31 2v33A1 VAL 366 HB 0.05 -0.03 0.11 -0.04 2.12 2.20 2v33A1 VAL 366 HG13 0.01 0.01 -0.26 -0.04 0.97 0.69 2v33A1 VAL 366 HG23 -0.00 -0.01 -0.10 -0.04 0.95 0.80 2v33A1 VAL 367 H -0.06 0.73 0.36 -0.55 8.24 8.72 2v33A1 VAL 367 HA 0.06 0.36 1.05 -0.75 4.13 4.85 2v33A1 VAL 367 HB -0.05 -0.03 -0.01 -0.04 2.12 1.99 2v33A1 VAL 367 HG13 0.01 -0.00 -0.24 -0.04 0.97 0.70 2v33A1 VAL 367 HG23 0.07 -0.01 -0.26 -0.04 0.95 0.71 2v33A1 SER 368 H 0.05 0.50 0.30 -0.55 8.46 8.77 2v33A1 SER 368 HA 0.01 0.36 1.07 -0.75 4.49 5.18 2v33A1 SER 368 HB2 0.06 0.25 -0.10 -0.04 3.95 4.12 2v33A1 SER 368 HB3 0.07 -0.07 -0.06 -0.04 3.93 3.83 2v33A1 LEU 369 H -0.03 0.58 0.04 -0.55 8.37 8.41 2v33A1 LEU 369 HA -0.08 0.21 0.65 -0.75 4.35 4.38 2v33A1 LEU 369 HB2 -0.09 -0.01 -0.17 -0.04 1.64 1.33 2v33A1 LEU 369 HB3 -0.12 -0.05 -0.00 -0.04 1.64 1.43 2v33A1 LEU 369 HG -0.23 -0.00 -0.27 -0.04 1.64 1.10 2v33A1 LEU 369 HD13 -0.13 0.01 -0.15 -0.04 0.93 0.62 2v33A1 LEU 369 HD23 -0.51 -0.02 -0.22 -0.04 0.89 0.11 2v33A1 CYS 370 H -0.06 0.46 0.10 -0.55 8.50 8.44 2v33A1 CYS 370 HA -0.02 -0.02 0.38 -0.75 4.58 4.17 2v33A1 CYS 370 HB2 -0.07 0.08 0.00 -0.04 2.97 2.94 2v33A1 CYS 370 HB3 -0.03 -0.08 0.33 -0.04 2.97 3.16 2v33A1 SER 371 H -0.02 0.13 0.25 -0.55 8.46 8.28 2v33A1 SER 371 HA 0.02 0.17 0.53 -0.75 4.49 4.45 2v33A1 SER 371 HB2 0.01 0.00 0.13 -0.04 3.95 4.05 2v33A1 SER 371 HB3 0.00 -0.02 0.08 -0.04 3.93 3.95 2v33A1 ALA 372 H -0.02 0.38 -0.10 -0.55 8.40 8.11 2v33A1 ALA 372 HA -0.00 0.08 0.50 -0.75 4.34 4.17 2v33A1 ALA 372 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42 2v33A1 ARG 373 H -0.00 0.20 0.20 -0.55 8.46 8.30 2v33A1 ARG 373 HA 0.00 0.32 0.98 -0.75 4.34 4.88 2v33A1 ARG 373 HB2 0.00 -0.03 0.05 -0.04 1.90 1.89 2v33A1 ARG 373 HB3 0.01 -0.04 -0.12 -0.04 1.80 1.61 2v33A1 ARG 373 HG2 0.03 0.05 -0.23 -0.04 1.67 1.48 2v33A1 ARG 373 HG3 0.02 0.10 -0.36 -0.04 1.67 1.38 2v33A1 ARG 373 HD2 0.02 -0.02 -0.08 -0.04 3.22 3.09 2v33A1 ARG 373 HD3 0.03 -0.05 -0.14 -0.04 3.22 3.02 2v33A1 ALA 374 H -0.02 0.67 0.26 -0.55 8.40 8.76 2v33A1 ALA 374 HA -0.03 0.15 0.77 -0.75 4.34 4.47 2v33A1 ALA 374 HB3 -0.04 0.02 -0.24 -0.04 1.41 1.11 2v33A1 THR 375 H -0.06 0.18 0.13 -0.55 8.28 7.98 2v33A1 THR 375 HA -0.14 0.10 0.71 -0.75 4.39 4.31 2v33A1 THR 375 HB -0.08 0.01 0.08 -0.04 4.32 4.29 2v33A1 THR 375 HG23 -0.11 -0.01 -0.27 -0.04 1.22 0.79 2v33A1 CYS 376 H -0.47 0.77 0.32 -0.55 8.50 8.58 2v33A1 CYS 376 HA -0.31 0.14 0.76 -0.75 4.58 4.41 2v33A1 CYS 376 HB2 -1.81 0.04 0.05 -0.04 2.97 1.21 2v33A1 CYS 376 HB3 -0.85 -0.01 -0.18 -0.04 2.97 1.89 2v33A1 SER 377 H -0.18 0.26 0.09 -0.55 8.46 8.08 2v33A1 SER 377 HA -0.11 0.32 1.03 -0.75 4.49 4.98 2v33A1 SER 377 HB2 -0.06 -0.01 -0.04 -0.04 3.95 3.80 2v33A1 SER 377 HB3 -0.03 0.06 -0.06 -0.04 3.93 3.86 2v33A1 ALA 378 H 0.05 0.66 0.16 -0.55 8.40 8.72 2v33A1 ALA 378 HA 0.05 0.10 0.62 -0.75 4.34 4.35 2v33A1 ALA 378 HB3 0.16 0.01 -0.25 -0.04 1.41 1.29 2v33A1 SER 379 H 0.06 0.19 0.13 -0.55 8.46 8.29 2v33A1 SER 379 HA 0.07 0.24 0.89 -0.75 4.49 4.92 2v33A1 SER 379 HB2 0.04 -0.03 0.20 -0.04 3.95 4.13 2v33A1 SER 379 HB3 0.05 0.09 0.09 -0.04 3.93 4.12 2v33A1 CYS 380 H 0.11 0.54 0.11 -0.55 8.50 8.72 2v33A1 CYS 380 HA 0.11 0.20 0.65 -0.75 4.58 4.78 2v33A1 CYS 380 HB2 0.27 -0.00 0.03 -0.04 2.97 3.23 2v33A1 CYS 380 HB3 0.15 -0.16 -0.21 -0.04 2.97 2.71 2v33A1 GLU 381 H 0.07 0.22 0.28 -0.55 8.60 8.63 2v33A1 GLU 381 HA 0.08 0.16 0.71 -0.75 4.29 4.48 2v33A1 GLU 381 HB2 -0.00 -0.01 0.14 -0.04 2.09 2.18 2v33A1 GLU 381 HB3 -0.01 0.10 0.08 -0.04 1.99 2.12 2v33A1 GLU 381 HG2 0.02 -0.04 0.02 -0.04 2.34 2.29 2v33A1 GLU 381 HG3 0.03 0.04 0.09 -0.04 2.34 2.46 2v33A1 PRO 382 HA -0.73 0.21 0.49 -0.51 4.44 3.90 2v33A1 PRO 382 HB2 -0.07 0.04 0.09 -0.04 2.28 2.31 2v33A1 PRO 382 HB3 0.00 0.04 0.08 -0.04 2.02 2.11 2v33A1 PRO 382 HG2 -0.01 0.04 0.08 -0.04 2.03 2.10 2v33A1 PRO 382 HG3 0.04 0.05 0.07 -0.04 2.03 2.16 2v33A1 PRO 382 HD2 0.02 0.13 0.20 -0.04 3.68 3.98 2v33A1 PRO 382 HD3 0.10 0.14 0.13 -0.04 3.65 3.98