============================================================================= 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 16.270 9.286 6.373 -99.200 -91.000 PHE 10 1.000 14.836 1.788 9.180 -99.200 -91.000 PHE 20 1.000 11.469 1.437 -7.317 -99.200 -91.000 PHE 23 1.000 5.589 -2.211 -3.177 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1safA9 LYS 319 HA -0.01 -0.12 0.16 -0.75 4.32 3.60 1safA9 LYS 319 HB2 -0.00 -0.01 0.03 -0.04 1.87 1.85 1safA9 LYS 319 HB3 -0.00 -0.03 -0.08 -0.04 1.79 1.64 1safA9 LYS 319 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.41 1safA9 LYS 319 HG3 -0.00 0.00 0.03 -0.04 1.46 1.45 1safA9 LYS 319 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.63 1safA9 LYS 319 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 1safA9 LYS 319 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1safA9 LYS 319 HE3 -0.00 0.02 0.00 -0.04 2.99 2.98 1safA9 LYS 320 H -0.00 -0.04 0.00 -0.55 8.42 7.83 1safA9 LYS 320 HA 0.00 -0.12 0.35 -0.75 4.32 3.80 1safA9 LYS 320 HB2 0.00 -0.08 -0.35 -0.04 1.87 1.40 1safA9 LYS 320 HB3 0.01 0.18 0.08 -0.04 1.79 2.01 1safA9 LYS 320 HG2 0.00 -0.13 0.11 -0.04 1.46 1.40 1safA9 LYS 320 HG3 0.00 -0.04 0.03 -0.04 1.46 1.41 1safA9 LYS 320 HD2 0.01 0.08 -0.03 -0.04 1.69 1.71 1safA9 LYS 320 HD3 0.01 -0.04 0.00 -0.04 1.68 1.61 1safA9 LYS 320 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.91 1safA9 LYS 320 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 1safA9 LYS 321 H 0.01 -0.01 0.08 -0.55 8.42 7.94 1safA9 LYS 321 HA 0.01 -0.06 0.38 -0.75 4.32 3.90 1safA9 LYS 321 HB2 0.02 0.36 0.04 -0.04 1.87 2.25 1safA9 LYS 321 HB3 0.03 -0.02 0.11 -0.04 1.79 1.86 1safA9 LYS 321 HG2 0.01 -0.05 0.03 -0.04 1.46 1.42 1safA9 LYS 321 HG3 0.01 -0.09 -0.16 -0.04 1.46 1.18 1safA9 LYS 321 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 1safA9 LYS 321 HD3 0.02 0.05 0.00 -0.04 1.68 1.71 1safA9 LYS 321 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1safA9 LYS 321 HE3 0.02 -0.01 0.01 -0.04 2.99 2.96 1safA9 PRO 322 HA -0.01 0.09 0.21 -0.51 4.44 4.21 1safA9 PRO 322 HB2 0.00 0.05 0.08 -0.04 2.28 2.37 1safA9 PRO 322 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 1safA9 PRO 322 HG2 0.01 0.07 -0.01 -0.04 2.03 2.05 1safA9 PRO 322 HG3 -0.00 0.01 0.03 -0.04 2.03 2.03 1safA9 PRO 322 HD2 0.01 0.11 0.11 -0.04 3.68 3.87 1safA9 PRO 322 HD3 0.00 0.00 0.11 -0.04 3.65 3.73 1safA9 LEU 323 H -0.01 0.06 0.07 -0.55 8.37 7.94 1safA9 LEU 323 HA 0.08 0.11 0.55 -0.75 4.35 4.33 1safA9 LEU 323 HB2 -0.00 -0.03 0.14 -0.04 1.64 1.71 1safA9 LEU 323 HB3 0.04 0.06 -0.03 -0.04 1.64 1.66 1safA9 LEU 323 HG -0.10 -0.08 0.03 -0.04 1.64 1.46 1safA9 LEU 323 HD13 -0.14 -0.01 0.01 -0.04 0.93 0.76 1safA9 LEU 323 HD23 -0.47 0.02 -0.03 -0.04 0.89 0.37 1safA9 ASP 324 H 0.18 0.19 0.10 -0.55 8.40 8.32 1safA9 ASP 324 HA 0.05 0.08 0.47 -0.75 4.63 4.47 1safA9 ASP 324 HB2 0.06 -0.03 0.21 -0.04 2.71 2.91 1safA9 ASP 324 HB3 0.03 -0.01 0.07 -0.04 2.70 2.75 1safA9 GLY 325 H 0.00 0.07 0.08 -0.55 8.43 8.03 1safA9 GLY 325 HA2 0.01 0.03 0.45 -0.51 4.01 3.99 1safA9 GLY 325 HA3 -0.06 0.02 0.28 -0.51 4.01 3.75 1safA9 GLU 326 H 0.01 0.05 0.13 -0.55 8.60 8.25 1safA9 GLU 326 HA -0.02 0.03 0.37 -0.75 4.29 3.91 1safA9 GLU 326 HB2 0.05 -0.05 0.10 -0.04 2.09 2.15 1safA9 GLU 326 HB3 -0.38 0.07 0.02 -0.04 1.99 1.65 1safA9 GLU 326 HG2 -0.02 0.04 0.05 -0.04 2.34 2.37 1safA9 GLU 326 HG3 0.03 -0.02 0.11 -0.04 2.34 2.41 1safA9 TYR 327 H 0.03 0.07 0.17 -0.55 8.29 8.02 1safA9 TYR 327 HA -0.14 0.14 0.70 -0.75 4.56 4.50 1safA9 TYR 327 HB2 -0.16 -0.05 0.09 -0.04 3.06 2.91 1safA9 TYR 327 HB3 -0.08 0.03 0.08 -0.04 2.98 2.97 1safA9 TYR 327 HD2 -0.06 -0.05 0.03 -0.04 7.15 7.02 1safA9 TYR 327 HE2 -0.02 -0.05 -0.05 -0.04 6.85 6.69 1safA9 PHE 328 H 0.14 0.16 0.15 -0.55 8.34 8.24 1safA9 PHE 328 HA 0.06 0.18 0.76 -0.75 4.62 4.86 1safA9 PHE 328 HB2 0.02 -0.01 -0.03 -0.04 3.15 3.09 1safA9 PHE 328 HB3 0.02 -0.06 0.15 -0.04 3.06 3.13 1safA9 PHE 328 HD2 -0.00 -0.03 -0.07 -0.04 7.28 7.13 1safA9 PHE 328 HE2 -0.01 0.00 -0.07 -0.04 7.38 7.26 1safA9 PHE 328 HZ 0.00 -0.05 -0.07 -0.04 7.32 7.17 1safA9 THR 329 H 0.23 0.25 0.19 -0.55 8.28 8.40 1safA9 THR 329 HA 0.11 0.14 0.64 -0.75 4.39 4.53 1safA9 THR 329 HB 0.06 -0.03 -0.02 -0.04 4.32 4.29 1safA9 THR 329 HG23 0.07 0.05 -0.08 -0.04 1.22 1.22 1safA9 LEU 330 H 0.07 0.24 0.12 -0.55 8.37 8.24 1safA9 LEU 330 HA 0.00 0.11 0.75 -0.75 4.35 4.46 1safA9 LEU 330 HB2 -0.00 0.07 -0.17 -0.04 1.64 1.50 1safA9 LEU 330 HB3 -0.01 -0.03 -0.02 -0.04 1.64 1.54 1safA9 LEU 330 HG -0.11 0.12 -0.36 -0.04 1.64 1.25 1safA9 LEU 330 HD13 -0.06 0.01 0.06 -0.04 0.93 0.90 1safA9 LEU 330 HD23 -0.24 -0.01 -0.09 -0.04 0.89 0.51 1safA9 GLN 331 H -0.03 0.15 0.12 -0.55 8.47 8.16 1safA9 GLN 331 HA -0.03 0.10 0.66 -0.75 4.36 4.33 1safA9 GLN 331 HB2 -0.03 0.02 0.04 -0.04 2.15 2.15 1safA9 GLN 331 HB3 -0.03 -0.00 0.12 -0.04 2.02 2.07 1safA9 GLN 331 HG2 -0.04 -0.04 -0.38 -0.04 2.40 1.89 1safA9 GLN 331 HG3 -0.05 0.01 -0.04 -0.04 2.39 2.27 1safA9 GLN 331 HE21 -0.04 0.01 -0.03 -0.04 6.97 6.87 1safA9 GLN 331 HE22 -0.03 0.01 -0.03 -0.04 7.69 7.60 1safA9 ILE 332 H -0.03 0.20 0.16 -0.55 8.25 8.02 1safA9 ILE 332 HA -0.10 0.15 0.94 -0.75 4.18 4.42 1safA9 ILE 332 HB 0.34 -0.03 0.14 -0.04 1.89 2.29 1safA9 ILE 332 HG12 -0.65 0.03 -0.17 -0.04 1.49 0.66 1safA9 ILE 332 HG13 -0.07 -0.01 -0.54 -0.04 1.21 0.55 1safA9 ILE 332 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.74 1safA9 ILE 332 HD13 0.06 -0.00 0.01 -0.04 0.88 0.91 1safA9 ARG 333 H -0.01 0.13 0.10 -0.55 8.46 8.14 1safA9 ARG 333 HA -0.00 0.05 0.49 -0.75 4.34 4.13 1safA9 ARG 333 HB2 0.00 0.03 0.10 -0.04 1.90 2.00 1safA9 ARG 333 HB3 0.03 0.01 0.03 -0.04 1.80 1.82 1safA9 ARG 333 HG2 0.01 -0.18 0.13 -0.04 1.67 1.59 1safA9 ARG 333 HG3 0.00 0.04 0.05 -0.04 1.67 1.71 1safA9 ARG 333 HD2 0.01 0.03 0.01 -0.04 3.22 3.22 1safA9 ARG 333 HD3 0.02 0.02 -0.00 -0.04 3.22 3.21 1safA9 GLY 334 H 0.02 0.09 0.13 -0.55 8.43 8.12 1safA9 GLY 334 HA2 0.04 -0.02 0.44 -0.51 4.01 3.97 1safA9 GLY 334 HA3 0.07 0.10 0.55 -0.51 4.01 4.22 1safA9 ARG 335 H 0.05 0.13 0.18 -0.55 8.46 8.27 1safA9 ARG 335 HA 0.12 0.21 0.60 -0.75 4.34 4.52 1safA9 ARG 335 HB2 0.03 0.05 0.12 -0.04 1.90 2.06 1safA9 ARG 335 HB3 0.05 -0.05 0.18 -0.04 1.80 1.94 1safA9 ARG 335 HG2 0.11 -0.00 -0.23 -0.04 1.67 1.50 1safA9 ARG 335 HG3 0.09 0.04 0.04 -0.04 1.67 1.80 1safA9 ARG 335 HD2 0.03 0.04 0.01 -0.04 3.22 3.26 1safA9 ARG 335 HD3 0.04 -0.02 0.02 -0.04 3.22 3.21 1safA9 GLU 336 H 0.07 0.07 0.09 -0.55 8.60 8.29 1safA9 GLU 336 HA 0.07 0.12 0.39 -0.75 4.29 4.11 1safA9 GLU 336 HB2 0.04 0.04 0.13 -0.04 2.09 2.26 1safA9 GLU 336 HB3 0.05 -0.06 0.11 -0.04 1.99 2.05 1safA9 GLU 336 HG2 0.03 0.01 -0.09 -0.04 2.34 2.25 1safA9 GLU 336 HG3 0.03 0.04 0.01 -0.04 2.34 2.38 1safA9 ARG 337 H 0.10 0.01 -0.30 -0.55 8.46 7.72 1safA9 ARG 337 HA 0.08 0.06 0.37 -0.75 4.34 4.10 1safA9 ARG 337 HB2 0.11 -0.04 0.07 -0.04 1.90 1.99 1safA9 ARG 337 HB3 0.15 0.20 0.08 -0.04 1.80 2.20 1safA9 ARG 337 HG2 0.25 0.07 -0.04 -0.04 1.67 1.92 1safA9 ARG 337 HG3 0.40 -0.04 -0.25 -0.04 1.67 1.74 1safA9 ARG 337 HD2 0.15 -0.00 0.00 -0.04 3.22 3.33 1safA9 ARG 337 HD3 0.07 -0.03 0.04 -0.04 3.22 3.26 1safA9 PHE 338 H 0.27 0.26 -0.49 -0.55 8.34 7.82 1safA9 PHE 338 HA 0.18 -0.02 0.36 -0.75 4.62 4.39 1safA9 PHE 338 HB2 0.04 0.19 0.13 -0.04 3.15 3.48 1safA9 PHE 338 HB3 0.05 0.09 0.24 -0.04 3.06 3.40 1safA9 PHE 338 HD2 0.02 0.00 0.02 -0.04 7.28 7.28 1safA9 PHE 338 HE2 0.02 0.02 0.01 -0.04 7.38 7.39 1safA9 PHE 338 HZ 0.03 0.02 0.01 -0.04 7.32 7.33 1safA9 GLU 339 H 0.16 0.53 -0.18 -0.55 8.60 8.57 1safA9 GLU 339 HA -0.22 -0.02 0.35 -0.75 4.29 3.64 1safA9 GLU 339 HB2 0.03 0.19 0.15 -0.04 2.09 2.41 1safA9 GLU 339 HB3 -0.01 -0.03 0.01 -0.04 1.99 1.92 1safA9 GLU 339 HG2 0.09 -0.03 0.05 -0.04 2.34 2.41 1safA9 GLU 339 HG3 0.16 0.13 0.07 -0.04 2.34 2.66 1safA9 MET 340 H -0.01 0.36 -0.43 -0.55 8.47 7.84 1safA9 MET 340 HA -0.10 0.00 0.43 -0.75 4.52 4.10 1safA9 MET 340 HB2 -0.06 0.02 0.17 -0.04 2.15 2.23 1safA9 MET 340 HB3 -0.20 0.05 0.12 -0.04 2.03 1.97 1safA9 MET 340 HG2 -0.18 -0.04 0.03 -0.04 2.63 2.40 1safA9 MET 340 HG3 -0.10 -0.02 0.05 -0.04 2.56 2.45 1safA9 MET 340 HE3 -0.51 0.01 -0.06 -0.04 2.10 1.49 1safA9 PHE 341 H 0.06 0.46 -0.04 -0.55 8.34 8.27 1safA9 PHE 341 HA -0.07 0.00 0.44 -0.75 4.62 4.24 1safA9 PHE 341 HB2 -0.16 0.14 0.23 -0.04 3.15 3.31 1safA9 PHE 341 HB3 -0.08 -0.02 -0.01 -0.04 3.06 2.91 1safA9 PHE 341 HD2 -0.00 0.07 -0.02 -0.04 7.28 7.29 1safA9 PHE 341 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.31 1safA9 PHE 341 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.27 1safA9 ARG 342 H -0.31 0.57 -0.02 -0.55 8.46 8.14 1safA9 ARG 342 HA -0.10 -0.02 0.36 -0.75 4.34 3.83 1safA9 ARG 342 HB2 -0.61 -0.01 0.09 -0.04 1.90 1.34 1safA9 ARG 342 HB3 -0.32 0.12 0.10 -0.04 1.80 1.66 1safA9 ARG 342 HG2 -0.07 -0.00 -0.18 -0.04 1.67 1.37 1safA9 ARG 342 HG3 -0.05 -0.03 0.07 -0.04 1.67 1.61 1safA9 ARG 342 HD2 0.03 -0.00 -0.00 -0.04 3.22 3.21 1safA9 ARG 342 HD3 -0.07 -0.01 -0.01 -0.04 3.22 3.09 1safA9 GLU 343 H -0.12 0.44 -0.57 -0.55 8.60 7.81 1safA9 GLU 343 HA -0.05 -0.03 0.43 -0.75 4.29 3.89 1safA9 GLU 343 HB2 -0.06 0.00 0.14 -0.04 2.09 2.13 1safA9 GLU 343 HB3 -0.09 0.29 0.27 -0.04 1.99 2.42 1safA9 GLU 343 HG2 -0.06 -0.01 -0.16 -0.04 2.34 2.08 1safA9 GLU 343 HG3 -0.04 -0.07 -0.01 -0.04 2.34 2.18 1safA9 LEU 344 H -0.08 0.50 0.02 -0.55 8.37 8.27 1safA9 LEU 344 HA -0.04 -0.02 0.44 -0.75 4.35 3.98 1safA9 LEU 344 HB2 -0.04 0.14 0.19 -0.04 1.64 1.89 1safA9 LEU 344 HB3 -0.03 -0.06 0.06 -0.04 1.64 1.58 1safA9 LEU 344 HG -0.12 0.10 0.13 -0.04 1.64 1.70 1safA9 LEU 344 HD13 -0.17 -0.01 0.02 -0.04 0.93 0.72 1safA9 LEU 344 HD23 -0.06 -0.02 0.04 -0.04 0.89 0.81 1safA9 ASN 345 H -0.01 0.48 -0.34 -0.55 8.53 8.12 1safA9 ASN 345 HA 0.02 -0.01 0.38 -0.75 4.76 4.39 1safA9 ASN 345 HB2 0.03 -0.02 0.08 -0.04 2.88 2.92 1safA9 ASN 345 HB3 0.00 0.18 0.21 -0.04 2.79 3.14 1safA9 ASN 345 HD21 0.04 -0.02 0.03 -0.04 7.03 7.04 1safA9 ASN 345 HD22 0.04 0.00 -0.01 -0.04 7.74 7.74 1safA9 GLU 346 H -0.01 0.60 0.00 -0.55 8.60 8.65 1safA9 GLU 346 HA 0.01 0.00 0.42 -0.75 4.29 3.97 1safA9 GLU 346 HB2 -0.01 0.06 0.17 -0.04 2.09 2.27 1safA9 GLU 346 HB3 -0.01 0.05 0.05 -0.04 1.99 2.04 1safA9 GLU 346 HG2 0.00 -0.02 -0.00 -0.04 2.34 2.28 1safA9 GLU 346 HG3 0.01 -0.01 0.08 -0.04 2.34 2.37 1safA9 ALA 347 H -0.01 0.52 -0.26 -0.55 8.40 8.09 1safA9 ALA 347 HA -0.01 -0.01 0.43 -0.75 4.34 4.00 1safA9 ALA 347 HB3 -0.02 0.03 0.13 -0.04 1.41 1.51 1safA9 LEU 348 H -0.01 0.63 -0.00 -0.55 8.37 8.44 1safA9 LEU 348 HA -0.00 -0.02 0.45 -0.75 4.35 4.02 1safA9 LEU 348 HB2 0.00 0.11 0.16 -0.04 1.64 1.87 1safA9 LEU 348 HB3 -0.00 -0.05 0.06 -0.04 1.64 1.60 1safA9 LEU 348 HG -0.01 0.14 0.16 -0.04 1.64 1.90 1safA9 LEU 348 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 1safA9 LEU 348 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.85 1safA9 GLU 349 H 0.00 0.54 -0.19 -0.55 8.60 8.40 1safA9 GLU 349 HA 0.01 -0.01 0.40 -0.75 4.29 3.93 1safA9 GLU 349 HB2 0.01 0.10 0.18 -0.04 2.09 2.34 1safA9 GLU 349 HB3 0.02 -0.03 0.01 -0.04 1.99 1.95 1safA9 GLU 349 HG2 0.01 0.06 0.06 -0.04 2.34 2.43 1safA9 GLU 349 HG3 0.03 -0.04 -0.01 -0.04 2.34 2.28 1safA9 LEU 350 H 0.00 0.53 -0.29 -0.55 8.37 8.06 1safA9 LEU 350 HA 0.00 0.01 0.45 -0.75 4.35 4.06 1safA9 LEU 350 HB2 0.00 0.07 0.16 -0.04 1.64 1.83 1safA9 LEU 350 HB3 -0.00 0.09 0.22 -0.04 1.64 1.91 1safA9 LEU 350 HG -0.00 -0.03 -0.14 -0.04 1.64 1.43 1safA9 LEU 350 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 1safA9 LEU 350 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.83 1safA9 LYS 351 H -0.00 0.50 0.01 -0.55 8.42 8.38 1safA9 LYS 351 HA -0.00 0.01 0.41 -0.75 4.32 3.99 1safA9 LYS 351 HB2 -0.00 0.03 0.15 -0.04 1.87 2.00 1safA9 LYS 351 HB3 -0.00 0.06 0.12 -0.04 1.79 1.93 1safA9 LYS 351 HG2 -0.00 -0.01 -0.04 -0.04 1.46 1.37 1safA9 LYS 351 HG3 -0.00 -0.02 0.04 -0.04 1.46 1.44 1safA9 LYS 351 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.62 1safA9 LYS 351 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 1safA9 LYS 351 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.93 1safA9 LYS 351 HE3 -0.01 0.05 0.02 -0.04 2.99 3.01 1safA9 ASP 352 H -0.00 0.60 -0.17 -0.55 8.40 8.28 1safA9 ASP 352 HA -0.00 -0.02 0.39 -0.75 4.63 4.25 1safA9 ASP 352 HB2 0.00 0.13 0.18 -0.04 2.71 2.97 1safA9 ASP 352 HB3 -0.00 -0.04 -0.01 -0.04 2.70 2.61 1safA9 ALA 353 H 0.00 0.50 -0.35 -0.55 8.40 8.01 1safA9 ALA 353 HA 0.01 0.01 0.46 -0.75 4.34 4.06 1safA9 ALA 353 HB3 0.01 0.04 0.13 -0.04 1.41 1.55 1safA9 GLN 354 H 0.00 0.42 -0.25 -0.55 8.47 8.10 1safA9 GLN 354 HA 0.00 0.06 0.57 -0.75 4.36 4.24 1safA9 GLN 354 HB2 0.00 0.12 0.17 -0.04 2.15 2.39 1safA9 GLN 354 HB3 0.00 -0.05 0.10 -0.04 2.02 2.02 1safA9 GLN 354 HG2 0.00 -0.02 0.02 -0.04 2.40 2.36 1safA9 GLN 354 HG3 0.00 0.07 0.01 -0.04 2.39 2.43 1safA9 GLN 354 HE21 -0.00 0.04 0.00 -0.04 6.97 6.98 1safA9 GLN 354 HE22 -0.00 -0.05 -0.01 -0.04 7.69 7.59 1safA9 ALA 355 H 0.00 0.33 -0.47 -0.55 8.40 7.71 1safA9 ALA 355 HA 0.00 0.04 0.49 -0.75 4.34 4.12 1safA9 ALA 355 HB3 0.00 0.02 0.10 -0.04 1.41 1.50 1safA9 GLY 356 H 0.00 0.30 -0.36 -0.55 8.43 7.84 1safA9 GLY 356 HA2 0.00 0.08 0.51 -0.51 4.01 4.09 1safA9 GLY 356 HA3 0.00 -0.01 0.30 -0.51 4.01 3.80 1safA9 LYS 357 H 0.00 0.29 -0.91 -0.55 8.42 7.25 1safA9 LYS 357 HA 0.00 0.02 0.60 -0.75 4.32 4.19 1safA9 LYS 357 HB2 0.00 0.00 0.09 -0.04 1.87 1.92 1safA9 LYS 357 HB3 0.00 0.02 0.13 -0.04 1.79 1.90 1safA9 LYS 357 HG2 0.00 0.05 -0.17 -0.04 1.46 1.31 1safA9 LYS 357 HG3 0.00 -0.03 0.01 -0.04 1.46 1.40 1safA9 LYS 357 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1safA9 LYS 357 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.62 1safA9 LYS 357 HE2 0.00 -0.05 -0.02 -0.04 2.99 2.88 1safA9 LYS 357 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 1safA9 GLU 358 H 0.00 0.15 0.12 -0.55 8.60 8.33 1safA9 GLU 358 HA 0.00 0.06 0.30 -0.75 4.29 3.90 1safA9 GLU 358 HB2 0.00 0.03 -0.05 -0.04 2.09 2.03 1safA9 GLU 358 HB3 0.00 0.00 0.10 -0.04 1.99 2.05 1safA9 GLU 358 HG2 0.00 0.02 0.13 -0.04 2.34 2.45 1safA9 GLU 358 HG3 0.00 -0.05 0.09 -0.04 2.34 2.34 1safA9 PRO 359 HA 0.00 -0.00 0.40 -0.51 4.44 4.33 1safA9 PRO 359 HB2 0.00 -0.03 0.08 -0.04 2.28 2.29 1safA9 PRO 359 HB3 0.00 0.00 0.12 -0.04 2.02 2.11 1safA9 PRO 359 HG2 0.00 -0.03 0.12 -0.04 2.03 2.07 1safA9 PRO 359 HG3 0.00 0.06 0.12 -0.04 2.03 2.17 1safA9 PRO 359 HD2 0.00 -0.00 0.20 -0.04 3.68 3.83 1safA9 PRO 359 HD3 0.00 0.35 0.18 -0.04 3.65 4.14 1safA9 GLY 360 H 0.00 0.10 0.14 -0.55 8.43 8.12 1safA9 GLY 360 HA2 0.00 0.03 0.19 -0.51 4.01 3.73 1safA9 GLY 360 HA3 0.00 0.11 0.22 -0.51 4.01 3.83