============================================================================= 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 16.578 9.343 6.279 -99.200 -91.000 PHE 10 1.000 15.072 1.675 9.150 -99.200 -91.000 PHE 20 1.000 11.702 1.297 -7.317 -99.200 -91.000 PHE 23 1.000 5.265 -2.299 -3.177 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1safA43 LYS 319 HA -0.05 -0.10 0.10 -0.75 4.32 3.51 1safA43 LYS 319 HB2 0.06 0.00 -0.01 -0.04 1.87 1.88 1safA43 LYS 319 HB3 0.01 -0.07 0.00 -0.04 1.79 1.70 1safA43 LYS 319 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.40 1safA43 LYS 319 HG3 -0.05 -0.00 0.03 -0.04 1.46 1.41 1safA43 LYS 319 HD2 0.17 -0.00 0.01 -0.04 1.69 1.83 1safA43 LYS 319 HD3 0.06 0.01 -0.00 -0.04 1.68 1.71 1safA43 LYS 319 HE2 0.04 -0.01 0.00 -0.04 2.99 2.98 1safA43 LYS 319 HE3 0.06 -0.01 0.01 -0.04 2.99 3.01 1safA43 LYS 320 H -0.01 -0.02 0.01 -0.55 8.42 7.84 1safA43 LYS 320 HA -0.00 -0.13 0.37 -0.75 4.32 3.81 1safA43 LYS 320 HB2 0.01 -0.09 -0.30 -0.04 1.87 1.46 1safA43 LYS 320 HB3 0.01 0.20 0.25 -0.04 1.79 2.21 1safA43 LYS 320 HG2 0.01 -0.00 -0.00 -0.04 1.46 1.42 1safA43 LYS 320 HG3 0.00 -0.03 -0.01 -0.04 1.46 1.38 1safA43 LYS 320 HD2 0.00 -0.05 0.04 -0.04 1.69 1.64 1safA43 LYS 320 HD3 0.01 0.01 -0.02 -0.04 1.68 1.63 1safA43 LYS 320 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1safA43 LYS 320 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1safA43 LYS 321 H -0.01 -0.04 0.02 -0.55 8.42 7.83 1safA43 LYS 321 HA -0.01 -0.08 0.30 -0.75 4.32 3.77 1safA43 LYS 321 HB2 -0.00 0.03 -0.16 -0.04 1.87 1.69 1safA43 LYS 321 HB3 -0.00 -0.00 0.08 -0.04 1.79 1.82 1safA43 LYS 321 HG2 -0.01 -0.06 0.08 -0.04 1.46 1.43 1safA43 LYS 321 HG3 -0.00 -0.01 0.00 -0.04 1.46 1.41 1safA43 LYS 321 HD2 -0.01 0.01 0.00 -0.04 1.69 1.65 1safA43 LYS 321 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 1safA43 LYS 321 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.94 1safA43 LYS 321 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1safA43 PRO 322 HA 0.00 -0.13 0.40 -0.51 4.44 4.20 1safA43 PRO 322 HB2 0.01 0.10 -0.03 -0.04 2.28 2.32 1safA43 PRO 322 HB3 0.01 -0.09 0.13 -0.04 2.02 2.02 1safA43 PRO 322 HG2 0.01 0.04 0.10 -0.04 2.03 2.14 1safA43 PRO 322 HG3 0.00 -0.08 0.09 -0.04 2.03 2.00 1safA43 PRO 322 HD2 0.00 0.16 0.01 -0.04 3.68 3.81 1safA43 PRO 322 HD3 -0.00 -0.07 0.15 -0.04 3.65 3.69 1safA43 LEU 323 H 0.01 -0.05 0.19 -0.55 8.37 7.96 1safA43 LEU 323 HA 0.01 0.20 0.54 -0.75 4.35 4.35 1safA43 LEU 323 HB2 0.02 -0.10 0.15 -0.04 1.64 1.66 1safA43 LEU 323 HB3 0.06 0.05 -0.05 -0.04 1.64 1.66 1safA43 LEU 323 HG -0.04 0.06 -0.02 -0.04 1.64 1.60 1safA43 LEU 323 HD13 -0.04 -0.04 0.01 -0.04 0.93 0.82 1safA43 LEU 323 HD23 -0.14 -0.01 -0.00 -0.04 0.89 0.69 1safA43 ASP 324 H 0.20 0.21 0.11 -0.55 8.40 8.36 1safA43 ASP 324 HA 0.06 0.08 0.48 -0.75 4.63 4.50 1safA43 ASP 324 HB2 0.19 0.02 0.19 -0.04 2.71 3.07 1safA43 ASP 324 HB3 0.05 -0.12 0.19 -0.04 2.70 2.78 1safA43 GLY 325 H -0.04 0.05 0.10 -0.55 8.43 8.00 1safA43 GLY 325 HA2 -0.02 0.05 0.42 -0.51 4.01 3.95 1safA43 GLY 325 HA3 -0.10 0.00 0.30 -0.51 4.01 3.70 1safA43 GLU 326 H -0.02 0.04 0.13 -0.55 8.60 8.20 1safA43 GLU 326 HA -0.04 0.03 0.39 -0.75 4.29 3.91 1safA43 GLU 326 HB2 0.03 -0.06 0.14 -0.04 2.09 2.16 1safA43 GLU 326 HB3 -0.42 0.07 -0.01 -0.04 1.99 1.59 1safA43 GLU 326 HG2 -0.03 0.05 0.06 -0.04 2.34 2.37 1safA43 GLU 326 HG3 0.02 -0.02 0.09 -0.04 2.34 2.38 1safA43 TYR 327 H 0.06 0.08 0.19 -0.55 8.29 8.07 1safA43 TYR 327 HA -0.14 0.12 0.69 -0.75 4.56 4.48 1safA43 TYR 327 HB2 -0.15 -0.04 0.10 -0.04 3.06 2.92 1safA43 TYR 327 HB3 -0.08 0.01 0.09 -0.04 2.98 2.97 1safA43 TYR 327 HD2 -0.06 -0.07 0.05 -0.04 7.15 7.03 1safA43 TYR 327 HE2 -0.02 -0.06 -0.05 -0.04 6.85 6.68 1safA43 PHE 328 H 0.14 0.15 0.15 -0.55 8.34 8.23 1safA43 PHE 328 HA 0.06 0.18 0.75 -0.75 4.62 4.86 1safA43 PHE 328 HB2 0.02 -0.01 -0.02 -0.04 3.15 3.10 1safA43 PHE 328 HB3 0.03 -0.08 0.16 -0.04 3.06 3.13 1safA43 PHE 328 HD2 0.00 -0.03 -0.06 -0.04 7.28 7.15 1safA43 PHE 328 HE2 -0.00 -0.01 -0.06 -0.04 7.38 7.26 1safA43 PHE 328 HZ 0.01 -0.04 -0.06 -0.04 7.32 7.19 1safA43 THR 329 H 0.25 0.25 0.19 -0.55 8.28 8.42 1safA43 THR 329 HA 0.12 0.13 0.65 -0.75 4.39 4.54 1safA43 THR 329 HB 0.06 -0.03 -0.01 -0.04 4.32 4.30 1safA43 THR 329 HG23 0.07 0.01 -0.17 -0.04 1.22 1.09 1safA43 LEU 330 H 0.08 0.23 0.11 -0.55 8.37 8.25 1safA43 LEU 330 HA 0.02 0.11 0.74 -0.75 4.35 4.47 1safA43 LEU 330 HB2 0.02 0.07 -0.18 -0.04 1.64 1.52 1safA43 LEU 330 HB3 0.03 -0.03 -0.01 -0.04 1.64 1.59 1safA43 LEU 330 HG -0.06 0.10 -0.36 -0.04 1.64 1.29 1safA43 LEU 330 HD13 -0.04 -0.00 0.05 -0.04 0.93 0.90 1safA43 LEU 330 HD23 -0.15 -0.01 -0.10 -0.04 0.89 0.59 1safA43 GLN 331 H -0.01 0.16 0.11 -0.55 8.47 8.18 1safA43 GLN 331 HA -0.03 0.10 0.68 -0.75 4.36 4.36 1safA43 GLN 331 HB2 -0.02 0.01 0.07 -0.04 2.15 2.16 1safA43 GLN 331 HB3 -0.03 -0.00 0.09 -0.04 2.02 2.04 1safA43 GLN 331 HG2 -0.04 -0.02 -0.09 -0.04 2.40 2.22 1safA43 GLN 331 HG3 -0.06 0.01 -0.07 -0.04 2.39 2.22 1safA43 GLN 331 HE21 -0.08 -0.00 -0.03 -0.04 6.97 6.82 1safA43 GLN 331 HE22 -0.06 0.01 -0.02 -0.04 7.69 7.58 1safA43 ILE 332 H -0.04 0.20 0.15 -0.55 8.25 8.01 1safA43 ILE 332 HA -0.09 0.15 0.94 -0.75 4.18 4.43 1safA43 ILE 332 HB 0.32 -0.03 0.13 -0.04 1.89 2.26 1safA43 ILE 332 HG12 -0.39 0.04 -0.18 -0.04 1.49 0.91 1safA43 ILE 332 HG13 -0.01 -0.03 -0.59 -0.04 1.21 0.55 1safA43 ILE 332 HG23 -0.12 0.01 -0.11 -0.04 0.93 0.67 1safA43 ILE 332 HD13 0.06 0.00 -0.01 -0.04 0.88 0.90 1safA43 ARG 333 H -0.03 0.14 0.10 -0.55 8.46 8.12 1safA43 ARG 333 HA -0.02 0.05 0.50 -0.75 4.34 4.11 1safA43 ARG 333 HB2 -0.01 0.03 0.08 -0.04 1.90 1.96 1safA43 ARG 333 HB3 0.00 0.01 0.08 -0.04 1.80 1.85 1safA43 ARG 333 HG2 0.01 -0.05 -0.01 -0.04 1.67 1.57 1safA43 ARG 333 HG3 -0.01 0.02 0.06 -0.04 1.67 1.70 1safA43 ARG 333 HD2 -0.00 0.03 0.00 -0.04 3.22 3.21 1safA43 ARG 333 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 1safA43 GLY 334 H 0.01 0.10 0.12 -0.55 8.43 8.10 1safA43 GLY 334 HA2 0.04 -0.02 0.44 -0.51 4.01 3.95 1safA43 GLY 334 HA3 0.06 0.14 0.64 -0.51 4.01 4.34 1safA43 ARG 335 H 0.05 0.14 0.18 -0.55 8.46 8.28 1safA43 ARG 335 HA 0.12 0.19 0.57 -0.75 4.34 4.47 1safA43 ARG 335 HB2 0.03 0.04 0.14 -0.04 1.90 2.08 1safA43 ARG 335 HB3 0.06 -0.05 0.17 -0.04 1.80 1.94 1safA43 ARG 335 HG2 0.09 0.02 -0.12 -0.04 1.67 1.61 1safA43 ARG 335 HG3 0.11 0.02 0.07 -0.04 1.67 1.83 1safA43 ARG 335 HD2 0.04 0.04 0.02 -0.04 3.22 3.27 1safA43 ARG 335 HD3 0.02 -0.01 0.04 -0.04 3.22 3.23 1safA43 GLU 336 H 0.07 0.08 0.08 -0.55 8.60 8.28 1safA43 GLU 336 HA 0.07 0.12 0.39 -0.75 4.29 4.11 1safA43 GLU 336 HB2 0.05 -0.01 0.15 -0.04 2.09 2.23 1safA43 GLU 336 HB3 0.05 0.01 0.03 -0.04 1.99 2.04 1safA43 GLU 336 HG2 0.03 0.03 -0.05 -0.04 2.34 2.31 1safA43 GLU 336 HG3 0.04 0.02 0.05 -0.04 2.34 2.40 1safA43 ARG 337 H 0.10 0.00 -0.29 -0.55 8.46 7.72 1safA43 ARG 337 HA 0.12 0.06 0.36 -0.75 4.34 4.13 1safA43 ARG 337 HB2 0.11 -0.09 0.09 -0.04 1.90 1.96 1safA43 ARG 337 HB3 0.15 0.27 0.01 -0.04 1.80 2.20 1safA43 ARG 337 HG2 0.35 -0.00 -0.03 -0.04 1.67 1.94 1safA43 ARG 337 HG3 0.15 -0.02 0.04 -0.04 1.67 1.80 1safA43 ARG 337 HD2 0.11 -0.02 0.00 -0.04 3.22 3.28 1safA43 ARG 337 HD3 0.10 0.04 0.02 -0.04 3.22 3.33 1safA43 PHE 338 H 0.25 0.28 -0.49 -0.55 8.34 7.83 1safA43 PHE 338 HA 0.10 -0.01 0.36 -0.75 4.62 4.32 1safA43 PHE 338 HB2 0.02 0.20 0.11 -0.04 3.15 3.44 1safA43 PHE 338 HB3 0.04 0.07 0.26 -0.04 3.06 3.39 1safA43 PHE 338 HD2 0.01 -0.01 0.04 -0.04 7.28 7.28 1safA43 PHE 338 HE2 0.02 0.02 0.00 -0.04 7.38 7.38 1safA43 PHE 338 HZ 0.03 0.01 -0.00 -0.04 7.32 7.32 1safA43 GLU 339 H 0.17 0.56 -0.06 -0.55 8.60 8.72 1safA43 GLU 339 HA -0.32 -0.02 0.35 -0.75 4.29 3.55 1safA43 GLU 339 HB2 0.03 0.13 0.12 -0.04 2.09 2.32 1safA43 GLU 339 HB3 -0.02 -0.03 0.03 -0.04 1.99 1.93 1safA43 GLU 339 HG2 0.09 -0.03 0.06 -0.04 2.34 2.42 1safA43 GLU 339 HG3 0.19 0.13 0.09 -0.04 2.34 2.71 1safA43 MET 340 H 0.02 0.34 -0.61 -0.55 8.47 7.67 1safA43 MET 340 HA -0.07 -0.00 0.42 -0.75 4.52 4.11 1safA43 MET 340 HB2 0.00 0.05 0.16 -0.04 2.15 2.32 1safA43 MET 340 HB3 -0.05 0.06 0.14 -0.04 2.03 2.14 1safA43 MET 340 HG2 -0.15 -0.04 0.03 -0.04 2.63 2.43 1safA43 MET 340 HG3 -0.06 -0.02 0.03 -0.04 2.56 2.47 1safA43 MET 340 HE3 -0.48 -0.00 -0.10 -0.04 2.10 1.48 1safA43 PHE 341 H 0.19 0.50 0.03 -0.55 8.34 8.50 1safA43 PHE 341 HA -0.06 -0.00 0.45 -0.75 4.62 4.25 1safA43 PHE 341 HB2 -0.11 0.14 0.22 -0.04 3.15 3.35 1safA43 PHE 341 HB3 -0.06 -0.03 -0.01 -0.04 3.06 2.92 1safA43 PHE 341 HD2 -0.00 0.12 0.03 -0.04 7.28 7.38 1safA43 PHE 341 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.32 1safA43 PHE 341 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.27 1safA43 ARG 342 H -0.25 0.56 -0.10 -0.55 8.46 8.12 1safA43 ARG 342 HA -0.09 -0.02 0.36 -0.75 4.34 3.83 1safA43 ARG 342 HB2 -0.57 -0.02 0.07 -0.04 1.90 1.35 1safA43 ARG 342 HB3 -0.32 0.14 0.13 -0.04 1.80 1.70 1safA43 ARG 342 HG2 -0.08 0.02 -0.24 -0.04 1.67 1.32 1safA43 ARG 342 HG3 -0.06 -0.05 0.04 -0.04 1.67 1.56 1safA43 ARG 342 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.17 1safA43 ARG 342 HD3 -0.08 -0.01 -0.00 -0.04 3.22 3.09 1safA43 GLU 343 H -0.11 0.51 -0.36 -0.55 8.60 8.09 1safA43 GLU 343 HA -0.05 -0.02 0.42 -0.75 4.29 3.88 1safA43 GLU 343 HB2 -0.06 -0.00 0.14 -0.04 2.09 2.12 1safA43 GLU 343 HB3 -0.08 0.23 0.22 -0.04 1.99 2.32 1safA43 GLU 343 HG2 -0.06 -0.00 -0.13 -0.04 2.34 2.11 1safA43 GLU 343 HG3 -0.04 -0.07 0.02 -0.04 2.34 2.21 1safA43 LEU 344 H -0.09 0.46 -0.11 -0.55 8.37 8.09 1safA43 LEU 344 HA -0.05 -0.00 0.45 -0.75 4.35 3.99 1safA43 LEU 344 HB2 -0.08 0.15 0.23 -0.04 1.64 1.90 1safA43 LEU 344 HB3 -0.06 -0.05 0.04 -0.04 1.64 1.52 1safA43 LEU 344 HG -0.16 0.14 0.11 -0.04 1.64 1.68 1safA43 LEU 344 HD13 -0.30 -0.02 0.01 -0.04 0.93 0.58 1safA43 LEU 344 HD23 -0.09 -0.02 0.02 -0.04 0.89 0.76 1safA43 ASN 345 H -0.01 0.55 -0.10 -0.55 8.53 8.42 1safA43 ASN 345 HA 0.01 -0.01 0.40 -0.75 4.76 4.41 1safA43 ASN 345 HB2 0.03 0.02 0.10 -0.04 2.88 3.00 1safA43 ASN 345 HB3 0.01 0.08 0.10 -0.04 2.79 2.94 1safA43 ASN 345 HD21 0.05 0.01 -0.02 -0.04 7.03 7.03 1safA43 ASN 345 HD22 0.05 -0.00 -0.02 -0.04 7.74 7.73 1safA43 GLU 346 H -0.01 0.58 -0.14 -0.55 8.60 8.48 1safA43 GLU 346 HA 0.00 -0.01 0.42 -0.75 4.29 3.95 1safA43 GLU 346 HB2 -0.02 0.15 0.20 -0.04 2.09 2.38 1safA43 GLU 346 HB3 -0.01 -0.03 -0.02 -0.04 1.99 1.89 1safA43 GLU 346 HG2 0.01 -0.03 0.06 -0.04 2.34 2.33 1safA43 GLU 346 HG3 0.00 0.01 0.04 -0.04 2.34 2.35 1safA43 ALA 347 H -0.02 0.51 -0.25 -0.55 8.40 8.09 1safA43 ALA 347 HA -0.01 -0.01 0.43 -0.75 4.34 3.99 1safA43 ALA 347 HB3 -0.02 0.03 0.13 -0.04 1.41 1.51 1safA43 LEU 348 H -0.01 0.53 -0.11 -0.55 8.37 8.24 1safA43 LEU 348 HA -0.01 -0.00 0.43 -0.75 4.35 4.02 1safA43 LEU 348 HB2 0.00 0.15 0.21 -0.04 1.64 1.96 1safA43 LEU 348 HB3 -0.00 -0.03 0.00 -0.04 1.64 1.57 1safA43 LEU 348 HG -0.01 -0.00 0.05 -0.04 1.64 1.64 1safA43 LEU 348 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.86 1safA43 LEU 348 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 1safA43 GLU 349 H 0.00 0.51 -0.11 -0.55 8.60 8.45 1safA43 GLU 349 HA 0.00 0.00 0.40 -0.75 4.29 3.94 1safA43 GLU 349 HB2 0.01 0.11 0.18 -0.04 2.09 2.35 1safA43 GLU 349 HB3 0.01 -0.03 0.00 -0.04 1.99 1.93 1safA43 GLU 349 HG2 0.00 -0.03 0.04 -0.04 2.34 2.31 1safA43 GLU 349 HG3 0.01 0.10 0.05 -0.04 2.34 2.46 1safA43 LEU 350 H -0.00 0.53 -0.26 -0.55 8.37 8.09 1safA43 LEU 350 HA 0.00 0.00 0.43 -0.75 4.35 4.03 1safA43 LEU 350 HB2 -0.00 0.01 0.12 -0.04 1.64 1.73 1safA43 LEU 350 HB3 -0.00 0.15 0.20 -0.04 1.64 1.93 1safA43 LEU 350 HG -0.00 -0.00 -0.21 -0.04 1.64 1.38 1safA43 LEU 350 HD13 0.00 -0.02 0.07 -0.04 0.93 0.94 1safA43 LEU 350 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 1safA43 LYS 351 H -0.00 0.53 -0.12 -0.55 8.42 8.28 1safA43 LYS 351 HA -0.00 -0.00 0.39 -0.75 4.32 3.95 1safA43 LYS 351 HB2 -0.01 0.04 0.14 -0.04 1.87 2.01 1safA43 LYS 351 HB3 -0.01 0.08 0.10 -0.04 1.79 1.92 1safA43 LYS 351 HG2 -0.00 -0.01 -0.11 -0.04 1.46 1.30 1safA43 LYS 351 HG3 -0.00 -0.02 0.04 -0.04 1.46 1.43 1safA43 LYS 351 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 1safA43 LYS 351 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 1safA43 LYS 351 HE2 -0.01 0.04 0.01 -0.04 2.99 2.99 1safA43 LYS 351 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.89 1safA43 ASP 352 H -0.00 0.49 -0.27 -0.55 8.40 8.08 1safA43 ASP 352 HA -0.00 -0.04 0.36 -0.75 4.63 4.20 1safA43 ASP 352 HB2 -0.00 0.25 0.20 -0.04 2.71 3.12 1safA43 ASP 352 HB3 -0.00 -0.05 0.02 -0.04 2.70 2.62 1safA43 ALA 353 H 0.00 0.38 -0.46 -0.55 8.40 7.78 1safA43 ALA 353 HA 0.00 0.02 0.44 -0.75 4.34 4.05 1safA43 ALA 353 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 1safA43 GLN 354 H -0.00 0.36 -0.11 -0.55 8.47 8.17 1safA43 GLN 354 HA -0.00 0.07 0.45 -0.75 4.36 4.12 1safA43 GLN 354 HB2 -0.00 0.04 0.13 -0.04 2.15 2.28 1safA43 GLN 354 HB3 -0.00 -0.04 0.13 -0.04 2.02 2.06 1safA43 GLN 354 HG2 -0.00 0.01 0.03 -0.04 2.40 2.39 1safA43 GLN 354 HG3 -0.00 -0.01 -0.02 -0.04 2.39 2.32 1safA43 GLN 354 HE21 -0.00 0.05 0.00 -0.04 6.97 6.98 1safA43 GLN 354 HE22 -0.00 -0.05 -0.00 -0.04 7.69 7.59 1safA43 ALA 355 H -0.00 0.24 -0.98 -0.55 8.40 7.11 1safA43 ALA 355 HA -0.00 -0.00 0.44 -0.75 4.34 4.03 1safA43 ALA 355 HB3 -0.00 0.03 0.15 -0.04 1.41 1.54 1safA43 GLY 356 H -0.00 0.24 0.02 -0.55 8.43 8.14 1safA43 GLY 356 HA2 -0.00 0.05 0.57 -0.51 4.01 4.12 1safA43 GLY 356 HA3 0.00 -0.00 0.41 -0.51 4.01 3.91 1safA43 LYS 357 H -0.00 0.54 -0.05 -0.55 8.42 8.36 1safA43 LYS 357 HA 0.00 0.16 0.53 -0.75 4.32 4.26 1safA43 LYS 357 HB2 0.00 -0.08 0.13 -0.04 1.87 1.88 1safA43 LYS 357 HB3 -0.00 0.09 -0.03 -0.04 1.79 1.81 1safA43 LYS 357 HG2 -0.00 0.02 0.01 -0.04 1.46 1.46 1safA43 LYS 357 HG3 -0.00 -0.09 -0.12 -0.04 1.46 1.21 1safA43 LYS 357 HD2 -0.00 0.00 0.06 -0.04 1.69 1.71 1safA43 LYS 357 HD3 -0.00 0.08 0.08 -0.04 1.68 1.80 1safA43 LYS 357 HE2 -0.00 -0.04 -0.00 -0.04 2.99 2.91 1safA43 LYS 357 HE3 -0.00 -0.04 0.01 -0.04 2.99 2.91 1safA43 GLU 358 H 0.00 -0.03 -0.70 -0.55 8.60 7.32 1safA43 GLU 358 HA 0.00 -0.01 0.33 -0.75 4.29 3.85 1safA43 GLU 358 HB2 0.00 0.01 -0.01 -0.04 2.09 2.05 1safA43 GLU 358 HB3 0.00 0.07 0.03 -0.04 1.99 2.05 1safA43 GLU 358 HG2 0.00 -0.01 0.05 -0.04 2.34 2.34 1safA43 GLU 358 HG3 0.00 -0.05 0.03 -0.04 2.34 2.27 1safA43 PRO 359 HA 0.00 0.06 0.40 -0.51 4.44 4.39 1safA43 PRO 359 HB2 0.00 0.01 -0.04 -0.04 2.28 2.21 1safA43 PRO 359 HB3 0.00 0.00 0.12 -0.04 2.02 2.10 1safA43 PRO 359 HG2 0.00 0.01 0.07 -0.04 2.03 2.07 1safA43 PRO 359 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 1safA43 PRO 359 HD2 0.00 0.07 0.21 -0.04 3.68 3.91 1safA43 PRO 359 HD3 0.00 0.15 0.20 -0.04 3.65 3.96 1safA43 GLY 360 H 0.00 0.06 0.08 -0.55 8.43 8.02 1safA43 GLY 360 HA2 0.00 0.11 0.33 -0.51 4.01 3.94 1safA43 GLY 360 HA3 0.00 0.12 0.14 -0.51 4.01 3.76