============================================================================= 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. TYR 9 0.840 16.455 9.851 5.824 -99.200 -91.000 PHE 10 1.000 15.040 2.198 8.895 -99.200 -91.000 PHE 20 1.000 11.177 1.267 -7.535 -99.200 -91.000 PHE 23 1.000 5.340 -2.271 -3.181 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1safA31 LYS 319 HA 0.00 0.02 0.18 -0.75 4.32 3.76 1safA31 LYS 319 HB2 -0.00 -0.07 0.11 -0.04 1.87 1.87 1safA31 LYS 319 HB3 0.00 -0.07 -0.02 -0.04 1.79 1.67 1safA31 LYS 319 HG2 0.00 0.03 0.03 -0.04 1.46 1.48 1safA31 LYS 319 HG3 0.00 0.01 0.04 -0.04 1.46 1.48 1safA31 LYS 319 HD2 0.00 0.02 0.02 -0.04 1.69 1.68 1safA31 LYS 319 HD3 -0.00 -0.02 0.03 -0.04 1.68 1.64 1safA31 LYS 319 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1safA31 LYS 319 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 1safA31 LYS 320 H -0.00 0.13 0.08 -0.55 8.42 8.07 1safA31 LYS 320 HA -0.01 -0.06 0.33 -0.75 4.32 3.83 1safA31 LYS 320 HB2 -0.00 -0.07 -0.28 -0.04 1.87 1.48 1safA31 LYS 320 HB3 -0.00 0.23 0.15 -0.04 1.79 2.13 1safA31 LYS 320 HG2 -0.01 0.03 0.15 -0.04 1.46 1.60 1safA31 LYS 320 HG3 -0.01 -0.07 0.13 -0.04 1.46 1.47 1safA31 LYS 320 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.61 1safA31 LYS 320 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.63 1safA31 LYS 320 HE2 -0.00 0.04 0.03 -0.04 2.99 3.02 1safA31 LYS 320 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.93 1safA31 LYS 321 H -0.00 -0.12 -0.68 -0.55 8.42 7.06 1safA31 LYS 321 HA 0.00 -0.03 0.29 -0.75 4.32 3.83 1safA31 LYS 321 HB2 -0.01 0.24 -0.01 -0.04 1.87 2.05 1safA31 LYS 321 HB3 -0.00 0.02 -0.00 -0.04 1.79 1.77 1safA31 LYS 321 HG2 -0.01 -0.08 -0.11 -0.04 1.46 1.22 1safA31 LYS 321 HG3 -0.01 -0.01 -0.26 -0.04 1.46 1.13 1safA31 LYS 321 HD2 -0.00 0.05 -0.02 -0.04 1.69 1.68 1safA31 LYS 321 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 1safA31 LYS 321 HE2 -0.02 -0.04 -0.04 -0.04 2.99 2.86 1safA31 LYS 321 HE3 -0.03 0.01 -0.07 -0.04 2.99 2.87 1safA31 PRO 322 HA 0.01 0.05 0.37 -0.51 4.44 4.37 1safA31 PRO 322 HB2 0.02 0.02 -0.07 -0.04 2.28 2.21 1safA31 PRO 322 HB3 0.01 0.03 0.05 -0.04 2.02 2.07 1safA31 PRO 322 HG2 0.02 0.02 0.07 -0.04 2.03 2.10 1safA31 PRO 322 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 1safA31 PRO 322 HD2 0.01 0.08 0.17 -0.04 3.68 3.90 1safA31 PRO 322 HD3 0.01 0.07 0.13 -0.04 3.65 3.83 1safA31 LEU 323 H 0.02 0.11 0.16 -0.55 8.37 8.12 1safA31 LEU 323 HA 0.06 0.05 0.59 -0.75 4.35 4.29 1safA31 LEU 323 HB2 0.02 -0.06 0.23 -0.04 1.64 1.79 1safA31 LEU 323 HB3 0.04 0.03 0.06 -0.04 1.64 1.73 1safA31 LEU 323 HG 0.01 0.17 0.06 -0.04 1.64 1.85 1safA31 LEU 323 HD13 0.01 -0.02 0.06 -0.04 0.93 0.93 1safA31 LEU 323 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 1safA31 ASP 324 H 0.14 0.14 0.14 -0.55 8.40 8.28 1safA31 ASP 324 HA 0.02 0.09 0.46 -0.75 4.63 4.45 1safA31 ASP 324 HB2 0.02 0.08 0.09 -0.04 2.71 2.86 1safA31 ASP 324 HB3 -0.03 -0.11 0.17 -0.04 2.70 2.68 1safA31 GLY 325 H -0.11 0.05 0.10 -0.55 8.43 7.92 1safA31 GLY 325 HA2 -0.04 0.07 0.42 -0.51 4.01 3.95 1safA31 GLY 325 HA3 -0.10 0.01 0.31 -0.51 4.01 3.73 1safA31 GLU 326 H -0.04 0.04 0.13 -0.55 8.60 8.18 1safA31 GLU 326 HA -0.06 0.04 0.39 -0.75 4.29 3.90 1safA31 GLU 326 HB2 -0.07 -0.05 0.09 -0.04 2.09 2.02 1safA31 GLU 326 HB3 -0.41 0.07 0.04 -0.04 1.99 1.65 1safA31 GLU 326 HG2 -0.03 0.05 0.06 -0.04 2.34 2.38 1safA31 GLU 326 HG3 0.01 -0.03 0.10 -0.04 2.34 2.38 1safA31 TYR 327 H 0.03 0.07 0.18 -0.55 8.29 8.03 1safA31 TYR 327 HA -0.18 0.13 0.70 -0.75 4.56 4.45 1safA31 TYR 327 HB2 -0.16 -0.04 0.10 -0.04 3.06 2.91 1safA31 TYR 327 HB3 -0.09 0.02 0.09 -0.04 2.98 2.96 1safA31 TYR 327 HD2 -0.08 -0.07 0.05 -0.04 7.15 7.01 1safA31 TYR 327 HE2 -0.03 -0.02 -0.04 -0.04 6.85 6.72 1safA31 PHE 328 H 0.10 0.15 0.15 -0.55 8.34 8.20 1safA31 PHE 328 HA 0.06 0.18 0.75 -0.75 4.62 4.85 1safA31 PHE 328 HB2 0.02 -0.01 -0.03 -0.04 3.15 3.08 1safA31 PHE 328 HB3 0.02 -0.08 0.15 -0.04 3.06 3.12 1safA31 PHE 328 HD2 0.00 -0.03 -0.06 -0.04 7.28 7.16 1safA31 PHE 328 HE2 -0.00 -0.02 -0.06 -0.04 7.38 7.25 1safA31 PHE 328 HZ 0.01 -0.04 -0.06 -0.04 7.32 7.19 1safA31 THR 329 H 0.24 0.25 0.19 -0.55 8.28 8.42 1safA31 THR 329 HA 0.11 0.13 0.65 -0.75 4.39 4.53 1safA31 THR 329 HB 0.06 -0.03 -0.04 -0.04 4.32 4.27 1safA31 THR 329 HG23 0.07 0.06 -0.03 -0.04 1.22 1.28 1safA31 LEU 330 H 0.07 0.24 0.11 -0.55 8.37 8.24 1safA31 LEU 330 HA 0.00 0.11 0.74 -0.75 4.35 4.46 1safA31 LEU 330 HB2 -0.01 0.07 -0.18 -0.04 1.64 1.48 1safA31 LEU 330 HB3 -0.01 -0.03 -0.02 -0.04 1.64 1.54 1safA31 LEU 330 HG -0.09 0.11 -0.34 -0.04 1.64 1.28 1safA31 LEU 330 HD13 -0.06 -0.01 0.05 -0.04 0.93 0.87 1safA31 LEU 330 HD23 -0.23 -0.01 -0.10 -0.04 0.89 0.52 1safA31 GLN 331 H -0.02 0.16 0.11 -0.55 8.47 8.18 1safA31 GLN 331 HA 0.00 0.10 0.68 -0.75 4.36 4.39 1safA31 GLN 331 HB2 -0.01 0.02 0.04 -0.04 2.15 2.16 1safA31 GLN 331 HB3 -0.02 -0.00 0.13 -0.04 2.02 2.09 1safA31 GLN 331 HG2 -0.02 -0.03 -0.40 -0.04 2.40 1.90 1safA31 GLN 331 HG3 -0.03 0.02 -0.04 -0.04 2.39 2.30 1safA31 GLN 331 HE21 -0.02 0.01 -0.03 -0.04 6.97 6.89 1safA31 GLN 331 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.62 1safA31 ILE 332 H 0.03 0.20 0.15 -0.55 8.25 8.08 1safA31 ILE 332 HA -0.07 0.15 0.95 -0.75 4.18 4.45 1safA31 ILE 332 HB 0.35 -0.03 0.13 -0.04 1.89 2.31 1safA31 ILE 332 HG12 -0.54 0.04 -0.17 -0.04 1.49 0.78 1safA31 ILE 332 HG13 -0.06 -0.02 -0.58 -0.04 1.21 0.51 1safA31 ILE 332 HG23 -0.05 -0.01 -0.10 -0.04 0.93 0.73 1safA31 ILE 332 HD13 -0.16 -0.00 -0.02 -0.04 0.88 0.66 1safA31 ARG 333 H 0.01 0.14 0.10 -0.55 8.46 8.15 1safA31 ARG 333 HA 0.01 0.06 0.50 -0.75 4.34 4.16 1safA31 ARG 333 HB2 0.01 0.03 0.10 -0.04 1.90 2.00 1safA31 ARG 333 HB3 0.03 0.01 0.03 -0.04 1.80 1.83 1safA31 ARG 333 HG2 0.01 -0.16 0.13 -0.04 1.67 1.61 1safA31 ARG 333 HG3 0.01 0.04 0.03 -0.04 1.67 1.71 1safA31 ARG 333 HD2 0.01 0.01 0.00 -0.04 3.22 3.21 1safA31 ARG 333 HD3 0.02 0.03 -0.01 -0.04 3.22 3.22 1safA31 GLY 334 H 0.03 0.10 0.11 -0.55 8.43 8.12 1safA31 GLY 334 HA2 0.05 -0.02 0.43 -0.51 4.01 3.95 1safA31 GLY 334 HA3 0.08 0.16 0.70 -0.51 4.01 4.44 1safA31 ARG 335 H 0.05 0.14 0.17 -0.55 8.46 8.27 1safA31 ARG 335 HA 0.09 0.21 0.60 -0.75 4.34 4.49 1safA31 ARG 335 HB2 0.03 0.05 0.14 -0.04 1.90 2.08 1safA31 ARG 335 HB3 0.05 -0.08 0.21 -0.04 1.80 1.94 1safA31 ARG 335 HG2 0.06 0.02 -0.11 -0.04 1.67 1.60 1safA31 ARG 335 HG3 0.07 0.03 0.05 -0.04 1.67 1.77 1safA31 ARG 335 HD2 0.02 0.04 0.01 -0.04 3.22 3.25 1safA31 ARG 335 HD3 0.01 0.00 0.03 -0.04 3.22 3.22 1safA31 GLU 336 H 0.07 0.10 0.11 -0.55 8.60 8.34 1safA31 GLU 336 HA 0.07 0.11 0.39 -0.75 4.29 4.12 1safA31 GLU 336 HB2 0.03 0.08 0.03 -0.04 2.09 2.20 1safA31 GLU 336 HB3 0.04 0.03 0.13 -0.04 1.99 2.16 1safA31 GLU 336 HG2 0.05 -0.17 0.12 -0.04 2.34 2.30 1safA31 GLU 336 HG3 0.05 0.09 -0.10 -0.04 2.34 2.34 1safA31 ARG 337 H 0.10 -0.02 -0.35 -0.55 8.46 7.63 1safA31 ARG 337 HA 0.07 0.07 0.35 -0.75 4.34 4.07 1safA31 ARG 337 HB2 0.10 -0.10 0.08 -0.04 1.90 1.94 1safA31 ARG 337 HB3 0.18 0.27 0.01 -0.04 1.80 2.22 1safA31 ARG 337 HG2 0.27 -0.00 -0.04 -0.04 1.67 1.85 1safA31 ARG 337 HG3 0.09 -0.02 0.03 -0.04 1.67 1.73 1safA31 ARG 337 HD2 0.11 -0.02 0.00 -0.04 3.22 3.26 1safA31 ARG 337 HD3 0.12 0.05 0.02 -0.04 3.22 3.36 1safA31 PHE 338 H 0.27 0.27 -0.49 -0.55 8.34 7.84 1safA31 PHE 338 HA 0.21 -0.02 0.36 -0.75 4.62 4.41 1safA31 PHE 338 HB2 0.05 0.19 0.13 -0.04 3.15 3.47 1safA31 PHE 338 HB3 0.06 0.10 0.24 -0.04 3.06 3.42 1safA31 PHE 338 HD2 0.03 0.01 -0.00 -0.04 7.28 7.27 1safA31 PHE 338 HE2 0.03 0.02 0.00 -0.04 7.38 7.38 1safA31 PHE 338 HZ 0.03 0.02 0.00 -0.04 7.32 7.33 1safA31 GLU 339 H 0.22 0.49 -0.17 -0.55 8.60 8.59 1safA31 GLU 339 HA -0.13 -0.02 0.35 -0.75 4.29 3.74 1safA31 GLU 339 HB2 0.04 0.17 0.13 -0.04 2.09 2.39 1safA31 GLU 339 HB3 0.02 -0.03 0.03 -0.04 1.99 1.97 1safA31 GLU 339 HG2 0.24 -0.04 0.05 -0.04 2.34 2.55 1safA31 GLU 339 HG3 0.15 0.09 0.03 -0.04 2.34 2.57 1safA31 MET 340 H -0.02 0.39 -0.43 -0.55 8.47 7.87 1safA31 MET 340 HA -0.10 -0.00 0.42 -0.75 4.52 4.09 1safA31 MET 340 HB2 -0.08 0.03 0.16 -0.04 2.15 2.22 1safA31 MET 340 HB3 -0.25 0.06 0.11 -0.04 2.03 1.90 1safA31 MET 340 HG2 -0.20 -0.03 0.00 -0.04 2.63 2.36 1safA31 MET 340 HG3 -0.11 -0.02 0.05 -0.04 2.56 2.44 1safA31 MET 340 HE3 -0.43 -0.00 -0.06 -0.04 2.10 1.57 1safA31 PHE 341 H -0.00 0.45 -0.04 -0.55 8.34 8.19 1safA31 PHE 341 HA -0.09 0.00 0.44 -0.75 4.62 4.22 1safA31 PHE 341 HB2 -0.22 0.14 0.22 -0.04 3.15 3.25 1safA31 PHE 341 HB3 -0.13 -0.03 -0.01 -0.04 3.06 2.85 1safA31 PHE 341 HD2 -0.02 0.06 -0.02 -0.04 7.28 7.25 1safA31 PHE 341 HE2 0.00 -0.01 -0.03 -0.04 7.38 7.30 1safA31 PHE 341 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 1safA31 ARG 342 H -0.34 0.58 -0.07 -0.55 8.46 8.07 1safA31 ARG 342 HA -0.13 -0.02 0.37 -0.75 4.34 3.80 1safA31 ARG 342 HB2 -0.55 -0.02 0.08 -0.04 1.90 1.38 1safA31 ARG 342 HB3 -0.27 0.15 0.14 -0.04 1.80 1.77 1safA31 ARG 342 HG2 -0.05 0.02 -0.12 -0.04 1.67 1.47 1safA31 ARG 342 HG3 -0.05 -0.07 -0.02 -0.04 1.67 1.48 1safA31 ARG 342 HD2 0.04 -0.01 -0.00 -0.04 3.22 3.22 1safA31 ARG 342 HD3 0.02 -0.00 0.01 -0.04 3.22 3.21 1safA31 GLU 343 H -0.11 0.50 -0.33 -0.55 8.60 8.12 1safA31 GLU 343 HA -0.04 -0.02 0.41 -0.75 4.29 3.89 1safA31 GLU 343 HB2 -0.05 -0.01 0.13 -0.04 2.09 2.12 1safA31 GLU 343 HB3 -0.08 0.22 0.20 -0.04 1.99 2.28 1safA31 GLU 343 HG2 -0.05 -0.01 -0.25 -0.04 2.34 1.99 1safA31 GLU 343 HG3 -0.03 -0.05 0.05 -0.04 2.34 2.27 1safA31 LEU 344 H -0.07 0.47 -0.15 -0.55 8.37 8.07 1safA31 LEU 344 HA -0.04 -0.01 0.46 -0.75 4.35 4.01 1safA31 LEU 344 HB2 -0.01 0.17 0.24 -0.04 1.64 2.00 1safA31 LEU 344 HB3 -0.01 -0.06 0.04 -0.04 1.64 1.56 1safA31 LEU 344 HG -0.13 0.14 0.10 -0.04 1.64 1.71 1safA31 LEU 344 HD13 -0.20 -0.02 0.00 -0.04 0.93 0.68 1safA31 LEU 344 HD23 -0.07 -0.02 0.02 -0.04 0.89 0.79 1safA31 ASN 345 H 0.00 0.54 -0.08 -0.55 8.53 8.45 1safA31 ASN 345 HA 0.02 -0.01 0.40 -0.75 4.76 4.42 1safA31 ASN 345 HB2 0.03 0.01 0.11 -0.04 2.88 2.99 1safA31 ASN 345 HB3 0.01 0.09 0.11 -0.04 2.79 2.96 1safA31 ASN 345 HD21 0.04 0.01 -0.03 -0.04 7.03 7.01 1safA31 ASN 345 HD22 0.05 -0.00 -0.03 -0.04 7.74 7.72 1safA31 GLU 346 H -0.01 0.57 -0.15 -0.55 8.60 8.46 1safA31 GLU 346 HA 0.01 -0.00 0.42 -0.75 4.29 3.96 1safA31 GLU 346 HB2 -0.01 0.14 0.19 -0.04 2.09 2.37 1safA31 GLU 346 HB3 -0.00 -0.03 -0.02 -0.04 1.99 1.90 1safA31 GLU 346 HG2 0.01 -0.03 0.05 -0.04 2.34 2.33 1safA31 GLU 346 HG3 0.01 0.00 0.03 -0.04 2.34 2.34 1safA31 ALA 347 H -0.01 0.52 -0.21 -0.55 8.40 8.15 1safA31 ALA 347 HA -0.01 -0.01 0.44 -0.75 4.34 4.01 1safA31 ALA 347 HB3 -0.02 0.03 0.15 -0.04 1.41 1.53 1safA31 LEU 348 H -0.00 0.56 -0.06 -0.55 8.37 8.32 1safA31 LEU 348 HA -0.00 -0.01 0.43 -0.75 4.35 4.02 1safA31 LEU 348 HB2 0.01 0.13 0.18 -0.04 1.64 1.92 1safA31 LEU 348 HB3 0.00 -0.03 0.01 -0.04 1.64 1.58 1safA31 LEU 348 HG -0.00 -0.01 0.06 -0.04 1.64 1.65 1safA31 LEU 348 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1safA31 LEU 348 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.86 1safA31 GLU 349 H 0.00 0.55 -0.17 -0.55 8.60 8.44 1safA31 GLU 349 HA 0.00 -0.00 0.40 -0.75 4.29 3.94 1safA31 GLU 349 HB2 0.01 0.11 0.19 -0.04 2.09 2.37 1safA31 GLU 349 HB3 0.01 -0.04 -0.00 -0.04 1.99 1.93 1safA31 GLU 349 HG2 0.01 -0.00 0.05 -0.04 2.34 2.35 1safA31 GLU 349 HG3 0.02 -0.03 -0.01 -0.04 2.34 2.28 1safA31 LEU 350 H 0.00 0.53 -0.27 -0.55 8.37 8.09 1safA31 LEU 350 HA 0.00 0.01 0.44 -0.75 4.35 4.05 1safA31 LEU 350 HB2 0.00 0.13 0.19 -0.04 1.64 1.92 1safA31 LEU 350 HB3 -0.00 0.04 0.15 -0.04 1.64 1.78 1safA31 LEU 350 HG 0.00 -0.02 0.05 -0.04 1.64 1.63 1safA31 LEU 350 HD13 -0.00 -0.01 -0.00 -0.04 0.93 0.88 1safA31 LEU 350 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.75 1safA31 LYS 351 H -0.00 0.53 -0.03 -0.55 8.42 8.36 1safA31 LYS 351 HA -0.00 0.00 0.43 -0.75 4.32 4.00 1safA31 LYS 351 HB2 -0.00 0.04 0.16 -0.04 1.87 2.03 1safA31 LYS 351 HB3 -0.00 0.09 0.11 -0.04 1.79 1.94 1safA31 LYS 351 HG2 -0.00 -0.04 0.02 -0.04 1.46 1.40 1safA31 LYS 351 HG3 -0.00 -0.02 0.08 -0.04 1.46 1.47 1safA31 LYS 351 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 1safA31 LYS 351 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 1safA31 LYS 351 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 1safA31 LYS 351 HE3 -0.00 0.05 0.01 -0.04 2.99 3.01 1safA31 ASP 352 H -0.00 0.52 -0.33 -0.55 8.40 8.04 1safA31 ASP 352 HA -0.00 -0.02 0.38 -0.75 4.63 4.23 1safA31 ASP 352 HB2 -0.00 0.18 0.21 -0.04 2.71 3.05 1safA31 ASP 352 HB3 -0.00 -0.04 -0.02 -0.04 2.70 2.60 1safA31 ALA 353 H 0.00 0.46 -0.28 -0.55 8.40 8.03 1safA31 ALA 353 HA 0.00 0.01 0.42 -0.75 4.34 4.02 1safA31 ALA 353 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 1safA31 GLN 354 H 0.00 0.34 -0.45 -0.55 8.47 7.81 1safA31 GLN 354 HA 0.00 0.07 0.59 -0.75 4.36 4.27 1safA31 GLN 354 HB2 -0.00 0.15 0.26 -0.04 2.15 2.52 1safA31 GLN 354 HB3 -0.00 -0.04 0.02 -0.04 2.02 1.96 1safA31 GLN 354 HG2 0.00 -0.01 0.01 -0.04 2.40 2.37 1safA31 GLN 354 HG3 0.00 0.06 0.01 -0.04 2.39 2.42 1safA31 GLN 354 HE21 -0.00 0.02 0.04 -0.04 6.97 6.99 1safA31 GLN 354 HE22 -0.00 -0.04 0.00 -0.04 7.69 7.61 1safA31 ALA 355 H -0.00 0.53 0.09 -0.55 8.40 8.47 1safA31 ALA 355 HA -0.00 0.07 0.46 -0.75 4.34 4.12 1safA31 ALA 355 HB3 -0.00 -0.01 0.10 -0.04 1.41 1.45 1safA31 GLY 356 H 0.00 0.15 -0.97 -0.55 8.43 7.07 1safA31 GLY 356 HA2 0.00 0.02 0.44 -0.51 4.01 3.96 1safA31 GLY 356 HA3 0.00 -0.01 0.26 -0.51 4.01 3.75 1safA31 LYS 357 H 0.00 0.29 -0.68 -0.55 8.42 7.47 1safA31 LYS 357 HA 0.00 -0.04 0.64 -0.75 4.32 4.17 1safA31 LYS 357 HB2 0.00 0.12 0.16 -0.04 1.87 2.12 1safA31 LYS 357 HB3 0.00 0.14 0.13 -0.04 1.79 2.02 1safA31 LYS 357 HG2 0.00 -0.01 -0.02 -0.04 1.46 1.39 1safA31 LYS 357 HG3 0.00 -0.07 0.07 -0.04 1.46 1.42 1safA31 LYS 357 HD2 0.00 0.07 0.04 -0.04 1.69 1.76 1safA31 LYS 357 HD3 0.00 -0.04 0.03 -0.04 1.68 1.63 1safA31 LYS 357 HE2 0.00 -0.05 0.00 -0.04 2.99 2.90 1safA31 LYS 357 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 1safA31 GLU 358 H 0.00 0.11 0.17 -0.55 8.60 8.33 1safA31 GLU 358 HA 0.00 0.02 0.30 -0.75 4.29 3.86 1safA31 GLU 358 HB2 0.00 -0.04 0.19 -0.04 2.09 2.21 1safA31 GLU 358 HB3 0.00 -0.05 -0.01 -0.04 1.99 1.89 1safA31 GLU 358 HG2 0.00 0.01 0.05 -0.04 2.34 2.36 1safA31 GLU 358 HG3 0.00 0.02 0.06 -0.04 2.34 2.38 1safA31 PRO 359 HA 0.00 0.01 0.37 -0.51 4.44 4.30 1safA31 PRO 359 HB2 0.00 0.02 -0.10 -0.04 2.28 2.16 1safA31 PRO 359 HB3 0.00 -0.02 0.07 -0.04 2.02 2.03 1safA31 PRO 359 HG2 0.00 0.03 0.01 -0.04 2.03 2.03 1safA31 PRO 359 HG3 0.00 0.01 0.05 -0.04 2.03 2.04 1safA31 PRO 359 HD2 0.00 -0.01 -0.04 -0.04 3.68 3.59 1safA31 PRO 359 HD3 0.00 0.07 0.14 -0.04 3.65 3.82 1safA31 GLY 360 H 0.00 0.06 0.08 -0.55 8.43 8.02 1safA31 GLY 360 HA2 0.00 -0.04 0.16 -0.51 4.01 3.62 1safA31 GLY 360 HA3 0.00 0.33 0.72 -0.51 4.01 4.55