============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 6 0.900 74.662 60.958 20.300 -99.200 -91.000 PHE 11 1.000 68.493 51.402 24.504 -99.200 -91.000 PHE 14 1.000 61.545 51.324 38.315 -99.200 -91.000 PHE 25 1.000 60.042 46.407 40.027 -99.200 -91.000 HIS 32 0.900 53.297 53.962 42.743 -99.200 -91.000 TYR 36 0.840 50.730 58.802 40.607 -99.200 -91.000 PHE 46 1.000 60.428 53.638 35.045 -99.200 -91.000 PHE 51 1.000 57.172 59.917 48.712 -99.200 -91.000 PHE 53 1.000 58.491 49.152 46.567 -99.200 -91.000 PHE 74 1.000 57.306 56.548 26.355 -99.200 -91.000 TYR 75 0.840 54.799 63.923 30.063 -99.200 -91.000 PHE 77 1.000 50.998 62.816 25.773 -99.200 -91.000 HIS 80 0.900 44.931 61.516 24.223 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sc4B1 ALA 317 HA -0.00 -0.12 0.22 -0.75 4.34 3.68 1sc4B1 ALA 317 HB3 -0.00 -0.01 0.01 -0.04 1.41 1.37 1sc4B1 ILE 318 H -0.00 0.03 0.08 -0.55 8.25 7.81 1sc4B1 ILE 318 HA -0.00 0.06 0.44 -0.75 4.18 3.93 1sc4B1 ILE 318 HB -0.01 0.03 -0.07 -0.04 1.89 1.81 1sc4B1 ILE 318 HG12 -0.00 0.00 0.07 -0.04 1.49 1.52 1sc4B1 ILE 318 HG13 -0.00 -0.04 0.13 -0.04 1.21 1.26 1sc4B1 ILE 318 HG23 -0.00 0.00 0.03 -0.04 0.93 0.92 1sc4B1 ILE 318 HD13 -0.00 -0.00 -0.04 -0.04 0.88 0.79 1sc4B1 LYS 319 H -0.01 0.17 0.20 -0.55 8.42 8.22 1sc4B1 LYS 319 HA -0.01 0.15 0.92 -0.75 4.32 4.62 1sc4B1 LYS 319 HB2 -0.01 -0.02 0.07 -0.04 1.87 1.88 1sc4B1 LYS 319 HB3 -0.01 0.06 -0.06 -0.04 1.79 1.75 1sc4B1 LYS 319 HG2 -0.01 -0.04 0.02 -0.04 1.46 1.39 1sc4B1 LYS 319 HG3 -0.01 0.14 -0.25 -0.04 1.46 1.31 1sc4B1 LYS 319 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 1sc4B1 LYS 319 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.59 1sc4B1 LYS 319 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.92 1sc4B1 LYS 319 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 1sc4B1 LYS 320 H -0.03 0.13 0.13 -0.55 8.42 8.10 1sc4B1 LYS 320 HA -0.03 0.09 0.59 -0.75 4.32 4.22 1sc4B1 LYS 320 HB2 -0.05 -0.01 0.13 -0.04 1.87 1.90 1sc4B1 LYS 320 HB3 -0.09 -0.00 -0.11 -0.04 1.79 1.55 1sc4B1 LYS 320 HG2 -0.04 0.03 -0.00 -0.04 1.46 1.41 1sc4B1 LYS 320 HG3 -0.03 0.01 -0.03 -0.04 1.46 1.37 1sc4B1 LYS 320 HD2 -0.07 -0.01 -0.05 -0.04 1.69 1.53 1sc4B1 LYS 320 HD3 -0.03 0.00 -0.02 -0.04 1.68 1.59 1sc4B1 LYS 320 HE2 -0.03 0.00 0.01 -0.04 2.99 2.93 1sc4B1 LYS 320 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.87 1sc4B1 ALA 321 H -0.04 0.26 0.17 -0.55 8.40 8.26 1sc4B1 ALA 321 HA -0.06 0.10 0.62 -0.75 4.34 4.25 1sc4B1 ALA 321 HB3 0.01 0.03 -0.03 -0.04 1.41 1.37 1sc4B1 HIS 322 H -0.00 0.12 0.05 -0.55 8.41 8.03 1sc4B1 HIS 322 HA 0.02 -0.00 0.44 -0.75 4.63 4.33 1sc4B1 HIS 322 HB2 0.02 -0.00 0.01 -0.04 3.26 3.25 1sc4B1 HIS 322 HB3 0.03 0.06 -0.15 -0.04 3.20 3.10 1sc4B1 HIS 322 HD2 0.01 0.00 0.03 -0.04 6.97 6.97 1sc4B1 HIS 322 HE1 0.01 0.01 0.00 -0.04 7.75 7.73 1sc4B1 ILE 323 H 0.10 0.09 0.19 -0.55 8.25 8.08 1sc4B1 ILE 323 HA 0.07 0.12 0.47 -0.75 4.18 4.08 1sc4B1 ILE 323 HB 0.04 0.02 0.16 -0.04 1.89 2.07 1sc4B1 ILE 323 HG12 0.03 -0.02 -0.00 -0.04 1.49 1.46 1sc4B1 ILE 323 HG13 0.06 0.02 -0.01 -0.04 1.21 1.23 1sc4B1 ILE 323 HG23 0.06 -0.00 0.04 -0.04 0.93 0.99 1sc4B1 ILE 323 HD13 0.03 0.01 0.05 -0.04 0.88 0.92 1sc4B1 GLU 324 H 0.12 0.08 -0.11 -0.55 8.60 8.15 1sc4B1 GLU 324 HA 0.23 0.21 0.87 -0.75 4.29 4.85 1sc4B1 GLU 324 HB2 0.05 -0.01 -0.11 -0.04 2.09 1.99 1sc4B1 GLU 324 HB3 0.06 -0.03 0.09 -0.04 1.99 2.07 1sc4B1 GLU 324 HG2 0.15 -0.02 -0.20 -0.04 2.34 2.23 1sc4B1 GLU 324 HG3 0.03 0.06 -0.01 -0.04 2.34 2.37 1sc4B1 LYS 325 H 0.20 0.38 0.09 -0.55 8.42 8.53 1sc4B1 LYS 325 HA 0.05 0.11 0.69 -0.75 4.32 4.41 1sc4B1 LYS 325 HB2 0.05 -0.03 -0.34 -0.04 1.87 1.52 1sc4B1 LYS 325 HB3 0.02 0.04 -0.08 -0.04 1.79 1.73 1sc4B1 LYS 325 HG2 -0.03 -0.03 0.10 -0.04 1.46 1.46 1sc4B1 LYS 325 HG3 -0.10 0.06 0.17 -0.04 1.46 1.56 1sc4B1 LYS 325 HD2 -0.04 -0.00 0.03 -0.04 1.69 1.64 1sc4B1 LYS 325 HD3 -0.05 -0.05 0.01 -0.04 1.68 1.55 1sc4B1 LYS 325 HE2 0.11 -0.02 0.01 -0.04 2.99 3.05 1sc4B1 LYS 325 HE3 0.06 0.04 -0.04 -0.04 2.99 3.00 1sc4B1 ASP 326 H 0.00 0.67 0.13 -0.55 8.40 8.66 1sc4B1 ASP 326 HA -0.04 -0.06 0.16 -0.75 4.63 3.94 1sc4B1 ASP 326 HB2 -0.19 0.16 0.07 -0.04 2.71 2.70 1sc4B1 ASP 326 HB3 -0.14 -0.04 0.15 -0.04 2.70 2.63 1sc4B1 PHE 327 H 0.17 -0.01 -0.23 -0.55 8.34 7.72 1sc4B1 PHE 327 HA 0.02 0.23 0.88 -0.75 4.62 5.00 1sc4B1 PHE 327 HB2 0.01 -0.05 -0.01 -0.04 3.15 3.07 1sc4B1 PHE 327 HB3 0.03 0.06 -0.07 -0.04 3.06 3.04 1sc4B1 PHE 327 HD2 0.02 -0.06 -0.11 -0.04 7.28 7.08 1sc4B1 PHE 327 HE2 0.02 -0.01 0.01 -0.04 7.38 7.36 1sc4B1 PHE 327 HZ 0.01 0.01 0.00 -0.04 7.32 7.30 1sc4B1 ILE 328 H 0.23 0.32 0.13 -0.55 8.25 8.38 1sc4B1 ILE 328 HA 0.17 0.14 0.30 -0.75 4.18 4.04 1sc4B1 ILE 328 HB 0.15 -0.01 0.04 -0.04 1.89 2.03 1sc4B1 ILE 328 HG12 0.40 0.02 -0.22 -0.04 1.49 1.65 1sc4B1 ILE 328 HG13 0.19 0.05 0.06 -0.04 1.21 1.47 1sc4B1 ILE 328 HG23 0.24 -0.01 -0.04 -0.04 0.93 1.08 1sc4B1 ILE 328 HD13 0.15 -0.02 -0.01 -0.04 0.88 0.95 1sc4B1 ALA 329 H 0.13 0.50 0.14 -0.55 8.40 8.63 1sc4B1 ALA 329 HA 0.12 0.19 0.97 -0.75 4.34 4.87 1sc4B1 ALA 329 HB3 0.04 0.01 -0.06 -0.04 1.41 1.36 1sc4B1 PHE 330 H 0.08 0.25 0.12 -0.55 8.34 8.24 1sc4B1 PHE 330 HA -0.24 0.31 0.92 -0.75 4.62 4.85 1sc4B1 PHE 330 HB2 -1.24 -0.04 -0.09 -0.04 3.15 1.74 1sc4B1 PHE 330 HB3 -0.37 -0.02 0.10 -0.04 3.06 2.74 1sc4B1 PHE 330 HD2 -0.22 0.04 -0.11 -0.04 7.28 6.95 1sc4B1 PHE 330 HE2 0.07 0.08 -0.17 -0.04 7.38 7.32 1sc4B1 PHE 330 HZ 0.20 0.05 -0.05 -0.04 7.32 7.48 1sc4B1 CYS 331 H -0.27 0.73 0.18 -0.55 8.50 8.60 1sc4B1 CYS 331 HA -0.29 0.18 0.94 -0.75 4.58 4.66 1sc4B1 CYS 331 HB2 -0.16 -0.03 0.06 -0.04 2.97 2.80 1sc4B1 CYS 331 HB3 -0.18 0.04 -0.11 -0.04 2.97 2.69 1sc4B1 SER 332 H -0.55 0.27 0.19 -0.55 8.46 7.81 1sc4B1 SER 332 HA -0.57 0.12 0.94 -0.75 4.49 4.23 1sc4B1 SER 332 HB2 -2.30 0.04 -0.01 -0.04 3.95 1.64 1sc4B1 SER 332 HB3 -1.13 0.04 0.12 -0.04 3.93 2.91 1sc4B1 SER 333 H -0.28 0.16 0.11 -0.55 8.46 7.90 1sc4B1 SER 333 HA -0.17 0.24 0.86 -0.75 4.49 4.66 1sc4B1 SER 333 HB2 -0.11 0.02 0.12 -0.04 3.95 3.94 1sc4B1 SER 333 HB3 -0.14 -0.00 -0.08 -0.04 3.93 3.66 1sc4B1 THR 334 H -0.24 -0.05 -0.04 -0.55 8.28 7.40 1sc4B1 THR 334 HA -0.12 0.13 0.35 -0.75 4.39 4.00 1sc4B1 THR 334 HB -0.15 -0.09 0.09 -0.04 4.32 4.13 1sc4B1 THR 334 HG23 -0.11 0.07 -0.05 -0.04 1.22 1.09 1sc4B1 PRO 335 HA -0.04 0.08 0.44 -0.51 4.44 4.40 1sc4B1 PRO 335 HB2 -0.03 -0.07 -0.02 -0.04 2.28 2.12 1sc4B1 PRO 335 HB3 -0.03 0.02 0.08 -0.04 2.02 2.06 1sc4B1 PRO 335 HG2 -0.04 0.03 0.09 -0.04 2.03 2.06 1sc4B1 PRO 335 HG3 -0.05 0.08 0.11 -0.04 2.03 2.14 1sc4B1 PRO 335 HD2 -0.07 0.08 0.21 -0.04 3.68 3.86 1sc4B1 PRO 335 HD3 -0.08 0.23 0.24 -0.04 3.65 4.00 1sc4B1 ASP 336 H -0.02 0.15 0.05 -0.55 8.40 8.03 1sc4B1 ASP 336 HA -0.01 0.14 0.89 -0.75 4.63 4.89 1sc4B1 ASP 336 HB2 0.00 -0.00 0.08 -0.04 2.71 2.75 1sc4B1 ASP 336 HB3 -0.01 0.06 -0.09 -0.04 2.70 2.62 1sc4B1 ASN 337 H -0.00 0.24 0.03 -0.55 8.53 8.26 1sc4B1 ASN 337 HA -0.01 0.28 -0.21 -0.75 4.76 4.06 1sc4B1 ASN 337 HB2 0.01 0.02 0.16 -0.04 2.88 3.02 1sc4B1 ASN 337 HB3 0.01 0.05 0.12 -0.04 2.79 2.93 1sc4B1 ASN 337 HD21 0.00 -0.03 0.04 -0.04 7.03 7.00 1sc4B1 ASN 337 HD22 -0.00 0.10 0.06 -0.04 7.74 7.86 1sc4B1 GLY 346 HA2 0.03 -0.04 0.16 -0.51 4.01 3.64 1sc4B1 GLY 346 HA3 0.03 -0.05 0.17 -0.51 4.01 3.65 1sc4B1 SER 347 H 0.05 0.04 0.11 -0.55 8.46 8.11 1sc4B1 SER 347 HA 0.05 0.19 0.76 -0.75 4.49 4.74 1sc4B1 SER 347 HB2 0.07 0.03 0.13 -0.04 3.95 4.15 1sc4B1 SER 347 HB3 0.05 0.10 0.11 -0.04 3.93 4.14 1sc4B1 VAL 348 H 0.08 0.20 0.20 -0.55 8.24 8.17 1sc4B1 VAL 348 HA 0.12 0.13 0.35 -0.75 4.13 3.97 1sc4B1 VAL 348 HB 0.11 -0.03 0.14 -0.04 2.12 2.30 1sc4B1 VAL 348 HG13 0.31 0.03 -0.04 -0.04 0.97 1.24 1sc4B1 VAL 348 HG23 0.07 0.02 0.10 -0.04 0.95 1.11 1sc4B1 PHE 349 H 0.22 0.09 -0.08 -0.55 8.34 8.02 1sc4B1 PHE 349 HA 0.25 0.15 0.36 -0.75 4.62 4.62 1sc4B1 PHE 349 HB2 -0.10 0.04 0.07 -0.04 3.15 3.12 1sc4B1 PHE 349 HB3 -0.03 -0.04 0.08 -0.04 3.06 3.03 1sc4B1 PHE 349 HD2 -0.03 0.01 -0.06 -0.04 7.28 7.16 1sc4B1 PHE 349 HE2 -0.35 0.05 -0.10 -0.04 7.38 6.94 1sc4B1 PHE 349 HZ -0.40 0.05 -0.17 -0.04 7.32 6.75 1sc4B1 ILE 350 H 0.13 0.07 -0.18 -0.55 8.25 7.71 1sc4B1 ILE 350 HA -0.29 0.06 0.35 -0.75 4.18 3.54 1sc4B1 ILE 350 HB 0.05 -0.01 0.11 -0.04 1.89 2.01 1sc4B1 ILE 350 HG12 0.23 -0.06 0.03 -0.04 1.49 1.65 1sc4B1 ILE 350 HG13 0.09 0.05 0.03 -0.04 1.21 1.34 1sc4B1 ILE 350 HG23 0.01 0.02 -0.11 -0.04 0.93 0.81 1sc4B1 ILE 350 HD13 0.07 0.01 -0.01 -0.04 0.88 0.92 1sc4B1 GLY 351 H 0.03 0.50 -0.15 -0.55 8.43 8.26 1sc4B1 GLY 351 HA2 0.01 0.01 0.41 -0.51 4.01 3.92 1sc4B1 GLY 351 HA3 0.03 0.14 0.26 -0.51 4.01 3.93 1sc4B1 ARG 352 H 0.05 0.56 -0.13 -0.55 8.46 8.38 1sc4B1 ARG 352 HA 0.04 0.01 0.47 -0.75 4.34 4.11 1sc4B1 ARG 352 HB2 0.02 0.09 0.14 -0.04 1.90 2.12 1sc4B1 ARG 352 HB3 0.08 0.07 0.11 -0.04 1.80 2.01 1sc4B1 ARG 352 HG2 -0.95 0.06 -0.03 -0.04 1.67 0.72 1sc4B1 ARG 352 HG3 -0.28 -0.07 -0.04 -0.04 1.67 1.23 1sc4B1 ARG 352 HD2 -0.16 0.02 0.02 -0.04 3.22 3.06 1sc4B1 ARG 352 HD3 0.03 -0.08 0.07 -0.04 3.22 3.21 1sc4B1 LEU 353 H -0.15 0.53 -0.18 -0.55 8.37 8.02 1sc4B1 LEU 353 HA 0.03 0.03 0.51 -0.75 4.35 4.17 1sc4B1 LEU 353 HB2 -0.36 -0.01 0.05 -0.04 1.64 1.28 1sc4B1 LEU 353 HB3 -0.33 0.10 0.17 -0.04 1.64 1.54 1sc4B1 LEU 353 HG 0.02 0.01 -0.27 -0.04 1.64 1.36 1sc4B1 LEU 353 HD13 0.27 -0.02 -0.04 -0.04 0.93 1.10 1sc4B1 LEU 353 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 1sc4B1 ILE 354 H -0.02 0.64 -0.02 -0.55 8.25 8.30 1sc4B1 ILE 354 HA 0.02 -0.01 0.46 -0.75 4.18 3.90 1sc4B1 ILE 354 HB 0.01 0.15 0.20 -0.04 1.89 2.20 1sc4B1 ILE 354 HG12 0.01 -0.05 0.03 -0.04 1.49 1.45 1sc4B1 ILE 354 HG13 -0.01 0.04 0.07 -0.04 1.21 1.28 1sc4B1 ILE 354 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.79 1sc4B1 ILE 354 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.74 1sc4B1 GLU 355 H 0.04 0.56 -0.13 -0.55 8.60 8.53 1sc4B1 GLU 355 HA -0.01 0.00 0.38 -0.75 4.29 3.91 1sc4B1 GLU 355 HB2 0.08 0.14 0.20 -0.04 2.09 2.47 1sc4B1 GLU 355 HB3 0.02 0.01 -0.03 -0.04 1.99 1.95 1sc4B1 GLU 355 HG2 -0.03 -0.03 0.02 -0.04 2.34 2.26 1sc4B1 GLU 355 HG3 -0.01 -0.05 0.04 -0.04 2.34 2.29 1sc4B1 HIS 356 H 0.26 0.48 -0.20 -0.55 8.41 8.40 1sc4B1 HIS 356 HA 0.15 0.03 0.48 -0.75 4.63 4.53 1sc4B1 HIS 356 HB2 0.08 0.13 0.15 -0.04 3.26 3.58 1sc4B1 HIS 356 HB3 0.13 -0.05 0.00 -0.04 3.20 3.24 1sc4B1 HIS 356 HD2 0.05 -0.09 -0.15 -0.04 6.97 6.73 1sc4B1 HIS 356 HE1 -0.04 -0.00 0.01 -0.04 7.75 7.67 1sc4B1 MET 357 H 0.10 0.57 -0.16 -0.55 8.47 8.44 1sc4B1 MET 357 HA 0.03 -0.02 0.55 -0.75 4.52 4.32 1sc4B1 MET 357 HB2 0.03 0.13 0.19 -0.04 2.15 2.47 1sc4B1 MET 357 HB3 0.01 -0.06 0.01 -0.04 2.03 1.94 1sc4B1 MET 357 HG2 0.08 0.08 0.03 -0.04 2.63 2.78 1sc4B1 MET 357 HG3 0.07 -0.04 -0.03 -0.04 2.56 2.52 1sc4B1 MET 357 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.06 1sc4B1 GLN 358 H -0.00 0.69 -0.05 -0.55 8.47 8.57 1sc4B1 GLN 358 HA -0.04 -0.01 0.45 -0.75 4.36 4.02 1sc4B1 GLN 358 HB2 -0.05 0.14 0.18 -0.04 2.15 2.38 1sc4B1 GLN 358 HB3 -0.06 -0.04 0.01 -0.04 2.02 1.88 1sc4B1 GLN 358 HG2 -0.02 -0.06 0.04 -0.04 2.40 2.32 1sc4B1 GLN 358 HG3 -0.01 0.08 0.07 -0.04 2.39 2.48 1sc4B1 GLN 358 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.86 1sc4B1 GLN 358 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 1sc4B1 GLU 359 H -0.13 0.36 -0.26 -0.55 8.60 8.01 1sc4B1 GLU 359 HA -0.26 0.08 0.48 -0.75 4.29 3.83 1sc4B1 GLU 359 HB2 -0.34 0.05 0.10 -0.04 2.09 1.87 1sc4B1 GLU 359 HB3 -0.66 0.03 0.12 -0.04 1.99 1.44 1sc4B1 GLU 359 HG2 -1.42 -0.02 -0.06 -0.04 2.34 0.80 1sc4B1 GLU 359 HG3 -0.73 -0.03 0.05 -0.04 2.34 1.59 1sc4B1 TYR 360 H -0.04 0.45 -0.08 -0.55 8.29 8.07 1sc4B1 TYR 360 HA -0.05 0.18 0.95 -0.75 4.56 4.89 1sc4B1 TYR 360 HB2 -0.05 0.18 0.08 -0.04 3.06 3.23 1sc4B1 TYR 360 HB3 -0.07 -0.12 0.10 -0.04 2.98 2.86 1sc4B1 TYR 360 HD2 -0.05 0.04 0.02 -0.04 7.15 7.12 1sc4B1 TYR 360 HE2 -0.19 0.00 -0.04 -0.04 6.85 6.58 1sc4B1 ALA 361 H -0.03 0.45 -0.02 -0.55 8.40 8.26 1sc4B1 ALA 361 HA -0.11 0.07 0.53 -0.75 4.34 4.08 1sc4B1 ALA 361 HB3 -0.06 0.02 0.13 -0.04 1.41 1.45 1sc4B1 CYS 362 H -0.03 0.18 -0.29 -0.55 8.50 7.81 1sc4B1 CYS 362 HA 0.00 0.05 0.42 -0.75 4.58 4.29 1sc4B1 CYS 362 HB2 0.02 0.01 0.03 -0.04 2.97 2.99 1sc4B1 CYS 362 HB3 0.00 0.02 0.06 -0.04 2.97 3.01 1sc4B1 SER 363 H 0.03 0.20 -0.31 -0.55 8.46 7.83 1sc4B1 SER 363 HA 0.04 0.21 0.84 -0.75 4.49 4.82 1sc4B1 SER 363 HB2 0.05 -0.02 0.07 -0.04 3.95 4.01 1sc4B1 SER 363 HB3 0.04 -0.01 -0.10 -0.04 3.93 3.82 1sc4B1 CYS 364 H 0.00 0.54 0.11 -0.55 8.50 8.61 1sc4B1 CYS 364 HA -0.03 0.11 0.99 -0.75 4.58 4.90 1sc4B1 CYS 364 HB2 -0.09 0.06 0.01 -0.04 2.97 2.92 1sc4B1 CYS 364 HB3 -0.16 -0.10 -0.01 -0.04 2.97 2.65 1sc4B1 ASP 365 H -0.54 0.09 0.12 -0.55 8.40 7.53 1sc4B1 ASP 365 HA -0.85 0.27 0.58 -0.75 4.63 3.88 1sc4B1 ASP 365 HB2 -0.58 -0.11 -0.03 -0.04 2.71 1.95 1sc4B1 ASP 365 HB3 -1.45 0.09 -0.04 -0.04 2.70 1.25 1sc4B1 VAL 366 H -0.45 0.55 0.32 -0.55 8.24 8.12 1sc4B1 VAL 366 HA -0.56 0.11 0.21 -0.75 4.13 3.14 1sc4B1 VAL 366 HB -0.72 0.02 0.04 -0.04 2.12 1.41 1sc4B1 VAL 366 HG13 -0.51 0.07 0.08 -0.04 0.97 0.57 1sc4B1 VAL 366 HG23 -0.07 -0.00 0.07 -0.04 0.95 0.91 1sc4B1 GLU 367 H -0.31 0.07 -0.12 -0.55 8.60 7.69 1sc4B1 GLU 367 HA -0.21 0.09 0.41 -0.75 4.29 3.83 1sc4B1 GLU 367 HB2 -0.08 -0.00 0.09 -0.04 2.09 2.06 1sc4B1 GLU 367 HB3 -0.12 -0.00 0.01 -0.04 1.99 1.83 1sc4B1 GLU 367 HG2 -0.02 0.03 -0.09 -0.04 2.34 2.21 1sc4B1 GLU 367 HG3 0.05 0.00 0.05 -0.04 2.34 2.40 1sc4B1 GLU 368 H -0.26 0.16 -0.25 -0.55 8.60 7.70 1sc4B1 GLU 368 HA -0.13 0.06 0.49 -0.75 4.29 3.96 1sc4B1 GLU 368 HB2 -0.15 -0.03 0.08 -0.04 2.09 1.94 1sc4B1 GLU 368 HB3 -0.22 0.12 0.09 -0.04 1.99 1.94 1sc4B1 GLU 368 HG2 -0.15 0.04 -0.04 -0.04 2.34 2.14 1sc4B1 GLU 368 HG3 -0.18 -0.02 -0.15 -0.04 2.34 1.95 1sc4B1 ILE 369 H -0.33 0.42 -0.22 -0.55 8.25 7.56 1sc4B1 ILE 369 HA -0.12 0.04 0.42 -0.75 4.18 3.77 1sc4B1 ILE 369 HB -0.42 0.11 0.05 -0.04 1.89 1.59 1sc4B1 ILE 369 HG12 -0.00 -0.01 -0.13 -0.04 1.49 1.31 1sc4B1 ILE 369 HG13 -0.19 -0.02 -0.18 -0.04 1.21 0.78 1sc4B1 ILE 369 HG23 0.02 -0.01 -0.24 -0.04 0.93 0.66 1sc4B1 ILE 369 HD13 -0.18 0.02 -0.22 -0.04 0.88 0.45 1sc4B1 PHE 370 H -0.45 0.45 -0.23 -0.55 8.34 7.56 1sc4B1 PHE 370 HA -0.62 0.03 0.41 -0.75 4.62 3.69 1sc4B1 PHE 370 HB2 -0.30 0.15 0.14 -0.04 3.15 3.09 1sc4B1 PHE 370 HB3 -0.75 -0.01 -0.03 -0.04 3.06 2.22 1sc4B1 PHE 370 HD2 -0.48 -0.03 -0.11 -0.04 7.28 6.62 1sc4B1 PHE 370 HE2 -0.07 -0.02 -0.14 -0.04 7.38 7.10 1sc4B1 PHE 370 HZ 0.01 0.01 -0.08 -0.04 7.32 7.22 1sc4B1 ARG 371 H -0.02 0.40 -0.14 -0.55 8.46 8.15 1sc4B1 ARG 371 HA 0.10 0.04 0.48 -0.75 4.34 4.21 1sc4B1 ARG 371 HB2 0.01 -0.01 0.12 -0.04 1.90 1.98 1sc4B1 ARG 371 HB3 -0.04 0.11 0.19 -0.04 1.80 2.01 1sc4B1 ARG 371 HG2 0.01 -0.01 -0.28 -0.04 1.67 1.35 1sc4B1 ARG 371 HG3 0.04 -0.02 0.03 -0.04 1.67 1.68 1sc4B1 ARG 371 HD2 -0.04 -0.00 -0.03 -0.04 3.22 3.11 1sc4B1 ARG 371 HD3 -0.03 -0.03 -0.00 -0.04 3.22 3.12 1sc4B1 LYS 372 H -0.05 0.57 -0.14 -0.55 8.42 8.25 1sc4B1 LYS 372 HA 0.04 -0.00 0.43 -0.75 4.32 4.04 1sc4B1 LYS 372 HB2 -0.04 0.11 0.17 -0.04 1.87 2.06 1sc4B1 LYS 372 HB3 0.11 -0.03 -0.01 -0.04 1.79 1.82 1sc4B1 LYS 372 HG2 -0.23 -0.04 0.02 -0.04 1.46 1.17 1sc4B1 LYS 372 HG3 -0.21 0.09 0.03 -0.04 1.46 1.33 1sc4B1 LYS 372 HD2 -0.58 -0.02 -0.08 -0.04 1.69 0.97 1sc4B1 LYS 372 HD3 -1.22 0.00 -0.03 -0.04 1.68 0.39 1sc4B1 LYS 372 HE2 -0.33 -0.02 -0.05 -0.04 2.99 2.55 1sc4B1 LYS 372 HE3 -0.62 -0.00 -0.06 -0.04 2.99 2.27 1sc4B1 VAL 373 H -0.02 0.51 -0.20 -0.55 8.24 7.98 1sc4B1 VAL 373 HA -0.66 0.02 0.45 -0.75 4.13 3.19 1sc4B1 VAL 373 HB 0.27 0.18 0.14 -0.04 2.12 2.67 1sc4B1 VAL 373 HG13 0.38 -0.02 -0.19 -0.04 0.97 1.10 1sc4B1 VAL 373 HG23 -0.05 0.05 -0.00 -0.04 0.95 0.91 1sc4B1 ARG 374 H 0.19 0.41 -0.23 -0.55 8.46 8.29 1sc4B1 ARG 374 HA 0.31 0.02 0.37 -0.75 4.34 4.30 1sc4B1 ARG 374 HB2 0.18 0.14 0.23 -0.04 1.90 2.41 1sc4B1 ARG 374 HB3 0.17 -0.05 -0.03 -0.04 1.80 1.84 1sc4B1 ARG 374 HG2 0.21 -0.07 0.01 -0.04 1.67 1.77 1sc4B1 ARG 374 HG3 0.33 0.07 0.05 -0.04 1.67 2.08 1sc4B1 ARG 374 HD2 0.12 -0.06 -0.03 -0.04 3.22 3.21 1sc4B1 ARG 374 HD3 0.14 0.14 -0.04 -0.04 3.22 3.42 1sc4B1 PHE 375 H 0.23 0.53 -0.06 -0.55 8.34 8.49 1sc4B1 PHE 375 HA 0.04 -0.00 0.44 -0.75 4.62 4.35 1sc4B1 PHE 375 HB2 0.01 -0.00 0.11 -0.04 3.15 3.23 1sc4B1 PHE 375 HB3 0.01 0.14 0.17 -0.04 3.06 3.34 1sc4B1 PHE 375 HD2 0.02 0.02 -0.03 -0.04 7.28 7.25 1sc4B1 PHE 375 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.32 1sc4B1 PHE 375 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.26 1sc4B1 SER 376 H 0.06 0.51 -0.23 -0.55 8.46 8.26 1sc4B1 SER 376 HA -0.12 -0.02 0.44 -0.75 4.49 4.04 1sc4B1 SER 376 HB2 -0.05 -0.09 0.12 -0.04 3.95 3.90 1sc4B1 SER 376 HB3 0.08 0.04 0.14 -0.04 3.93 4.16 1sc4B1 PHE 377 H 0.06 0.38 -0.53 -0.55 8.34 7.69 1sc4B1 PHE 377 HA -0.01 0.08 0.73 -0.75 4.62 4.67 1sc4B1 PHE 377 HB2 0.03 0.08 0.14 -0.04 3.15 3.36 1sc4B1 PHE 377 HB3 0.01 0.23 0.22 -0.04 3.06 3.48 1sc4B1 PHE 377 HD2 0.05 0.05 -0.04 -0.04 7.28 7.29 1sc4B1 PHE 377 HE2 0.09 -0.05 -0.05 -0.04 7.38 7.33 1sc4B1 PHE 377 HZ 0.08 -0.04 -0.20 -0.04 7.32 7.12 1sc4B1 GLU 378 H -0.08 0.40 -0.31 -0.55 8.60 8.07 1sc4B1 GLU 378 HA 0.02 -0.00 0.29 -0.75 4.29 3.84 1sc4B1 GLU 378 HB2 -0.18 0.07 0.22 -0.04 2.09 2.16 1sc4B1 GLU 378 HB3 -0.25 -0.03 0.12 -0.04 1.99 1.78 1sc4B1 GLU 378 HG2 -0.07 -0.05 -0.09 -0.04 2.34 2.09 1sc4B1 GLU 378 HG3 -0.01 -0.02 0.06 -0.04 2.34 2.32 1sc4B1 GLN 379 H -0.05 0.12 -0.22 -0.55 8.47 7.78 1sc4B1 GLN 379 HA -0.01 0.14 0.74 -0.75 4.36 4.48 1sc4B1 GLN 379 HB2 -0.02 -0.01 0.08 -0.04 2.15 2.16 1sc4B1 GLN 379 HB3 -0.01 -0.00 -0.05 -0.04 2.02 1.91 1sc4B1 GLN 379 HG2 -0.09 -0.01 -0.02 -0.04 2.40 2.23 1sc4B1 GLN 379 HG3 -0.04 -0.03 -0.01 -0.04 2.39 2.27 1sc4B1 GLN 379 HE21 -0.02 -0.01 -0.08 -0.04 6.97 6.81 1sc4B1 GLN 379 HE22 -0.07 -0.05 -0.23 -0.04 7.69 7.31 1sc4B1 PRO 380 HA 0.03 0.10 0.39 -0.51 4.44 4.45 1sc4B1 PRO 380 HB2 0.00 -0.03 0.18 -0.04 2.28 2.39 1sc4B1 PRO 380 HB3 -0.00 -0.05 0.05 -0.04 2.02 1.98 1sc4B1 PRO 380 HG2 -0.00 -0.04 0.11 -0.04 2.03 2.06 1sc4B1 PRO 380 HG3 0.00 0.12 0.08 -0.04 2.03 2.19 1sc4B1 PRO 380 HD2 0.00 0.01 0.16 -0.04 3.68 3.81 1sc4B1 PRO 380 HD3 0.00 0.33 0.40 -0.04 3.65 4.34 1sc4B1 ASP 381 H 0.06 0.40 0.22 -0.55 8.40 8.53 1sc4B1 ASP 381 HA 0.02 0.10 0.83 -0.75 4.63 4.82 1sc4B1 ASP 381 HB2 0.05 0.04 0.12 -0.04 2.71 2.88 1sc4B1 ASP 381 HB3 0.03 -0.06 0.00 -0.04 2.70 2.63 1sc4B1 GLY 382 H 0.01 0.13 0.08 -0.55 8.43 8.11 1sc4B1 GLY 382 HA2 0.01 -0.00 0.31 -0.51 4.01 3.82 1sc4B1 GLY 382 HA3 0.02 0.05 0.59 -0.51 4.01 4.16 1sc4B1 ARG 383 H 0.00 0.12 0.16 -0.55 8.46 8.19 1sc4B1 ARG 383 HA -0.02 0.09 0.76 -0.75 4.34 4.42 1sc4B1 ARG 383 HB2 -0.02 -0.04 0.07 -0.04 1.90 1.86 1sc4B1 ARG 383 HB3 -0.02 -0.02 0.13 -0.04 1.80 1.85 1sc4B1 ARG 383 HG2 -0.05 -0.03 -0.03 -0.04 1.67 1.52 1sc4B1 ARG 383 HG3 -0.06 0.19 -0.23 -0.04 1.67 1.53 1sc4B1 ARG 383 HD2 -0.03 0.01 0.05 -0.04 3.22 3.21 1sc4B1 ARG 383 HD3 -0.03 -0.06 0.02 -0.04 3.22 3.10 1sc4B1 ALA 384 H -0.04 0.10 0.08 -0.55 8.40 7.99 1sc4B1 ALA 384 HA -0.04 0.09 0.27 -0.75 4.34 3.90 1sc4B1 ALA 384 HB3 -0.04 0.02 0.03 -0.04 1.41 1.37 1sc4B1 GLN 385 H -0.16 0.33 0.20 -0.55 8.47 8.30 1sc4B1 GLN 385 HA -0.29 0.04 0.89 -0.75 4.36 4.24 1sc4B1 GLN 385 HB2 -1.55 0.08 0.12 -0.04 2.15 0.76 1sc4B1 GLN 385 HB3 -0.92 -0.09 0.03 -0.04 2.02 0.99 1sc4B1 GLN 385 HG2 -0.26 0.11 -0.44 -0.04 2.40 1.77 1sc4B1 GLN 385 HG3 -0.35 0.10 -0.02 -0.04 2.39 2.08 1sc4B1 GLN 385 HE21 -0.02 -0.21 0.04 -0.04 6.97 6.74 1sc4B1 GLN 385 HE22 -0.06 0.12 0.00 -0.04 7.69 7.71 1sc4B1 MET 386 H -0.23 0.06 -0.05 -0.55 8.47 7.71 1sc4B1 MET 386 HA -0.02 0.21 0.53 -0.75 4.52 4.48 1sc4B1 MET 386 HB2 -0.04 0.08 -0.25 -0.04 2.15 1.89 1sc4B1 MET 386 HB3 -0.06 -0.08 0.09 -0.04 2.03 1.94 1sc4B1 MET 386 HG2 0.01 -0.02 -0.02 -0.04 2.63 2.55 1sc4B1 MET 386 HG3 0.01 -0.06 -0.06 -0.04 2.56 2.40 1sc4B1 MET 386 HE3 0.07 0.07 -0.04 -0.04 2.10 2.15 1sc4B1 PRO 387 HA -0.33 0.15 0.62 -0.51 4.44 4.38 1sc4B1 PRO 387 HB2 -1.03 0.01 -0.18 -0.04 2.28 1.05 1sc4B1 PRO 387 HB3 -0.68 -0.10 -0.05 -0.04 2.02 1.16 1sc4B1 PRO 387 HG2 0.27 0.06 -0.02 -0.04 2.03 2.31 1sc4B1 PRO 387 HG3 0.31 0.02 -0.07 -0.04 2.03 2.25 1sc4B1 PRO 387 HD2 0.11 0.22 -0.02 -0.04 3.68 3.95 1sc4B1 PRO 387 HD3 -0.24 0.02 -0.07 -0.04 3.65 3.32 1sc4B1 THR 388 H -0.19 0.32 0.34 -0.55 8.28 8.20 1sc4B1 THR 388 HA 0.06 0.15 0.62 -0.75 4.39 4.46 1sc4B1 THR 388 HB 0.01 0.08 -0.01 -0.04 4.32 4.35 1sc4B1 THR 388 HG23 -0.04 0.03 0.03 -0.04 1.22 1.20 1sc4B1 THR 389 H 0.13 0.17 0.19 -0.55 8.28 8.22 1sc4B1 THR 389 HA 0.18 0.33 1.02 -0.75 4.39 5.17 1sc4B1 THR 389 HB 0.12 -0.03 0.16 -0.04 4.32 4.53 1sc4B1 THR 389 HG23 0.18 -0.01 -0.01 -0.04 1.22 1.34 1sc4B1 GLU 390 H 0.09 0.65 0.26 -0.55 8.60 9.05 1sc4B1 GLU 390 HA 0.03 0.18 0.94 -0.75 4.29 4.69 1sc4B1 GLU 390 HB2 0.01 -0.03 -0.11 -0.04 2.09 1.92 1sc4B1 GLU 390 HB3 -0.00 -0.01 -0.02 -0.04 1.99 1.92 1sc4B1 GLU 390 HG2 0.00 -0.07 -0.71 -0.04 2.34 1.53 1sc4B1 GLU 390 HG3 -0.03 0.00 -0.20 -0.04 2.34 2.07 1sc4B1 ARG 391 H 0.02 0.18 0.11 -0.55 8.46 8.22 1sc4B1 ARG 391 HA 0.01 0.07 0.28 -0.75 4.34 3.95 1sc4B1 ARG 391 HB2 -0.02 -0.04 -0.18 -0.04 1.90 1.63 1sc4B1 ARG 391 HB3 -0.02 0.02 -0.01 -0.04 1.80 1.76 1sc4B1 ARG 391 HG2 -0.02 0.03 -0.04 -0.04 1.67 1.60 1sc4B1 ARG 391 HG3 -0.04 0.01 -0.01 -0.04 1.67 1.60 1sc4B1 ARG 391 HD2 -0.17 -0.02 -0.05 -0.04 3.22 2.94 1sc4B1 ARG 391 HD3 -0.12 0.01 -0.05 -0.04 3.22 3.02 1sc4B1 VAL 392 H 0.05 0.06 -0.18 -0.55 8.24 7.63 1sc4B1 VAL 392 HA 0.10 0.23 0.64 -0.75 4.13 4.35 1sc4B1 VAL 392 HB 0.05 0.02 0.12 -0.04 2.12 2.26 1sc4B1 VAL 392 HG13 0.06 -0.00 0.03 -0.04 0.97 1.02 1sc4B1 VAL 392 HG23 0.09 -0.02 -0.13 -0.04 0.95 0.84 1sc4B1 THR 393 H 0.12 0.55 0.33 -0.55 8.28 8.72 1sc4B1 THR 393 HA 0.02 0.28 0.74 -0.75 4.39 4.68 1sc4B1 THR 393 HB 0.02 -0.05 0.27 -0.04 4.32 4.52 1sc4B1 THR 393 HG23 0.04 0.05 -0.19 -0.04 1.22 1.07 1sc4B1 LEU 394 H 0.05 0.17 0.05 -0.55 8.37 8.09 1sc4B1 LEU 394 HA -0.01 -0.04 0.66 -0.75 4.35 4.21 1sc4B1 LEU 394 HB2 0.03 -0.00 0.10 -0.04 1.64 1.72 1sc4B1 LEU 394 HB3 0.01 0.17 0.06 -0.04 1.64 1.84 1sc4B1 LEU 394 HG 0.07 0.12 -0.08 -0.04 1.64 1.70 1sc4B1 LEU 394 HD13 0.06 -0.01 0.00 -0.04 0.93 0.94 1sc4B1 LEU 394 HD23 -0.01 -0.05 -0.28 -0.04 0.89 0.52 1sc4B1 THR 395 H -0.01 0.08 0.25 -0.55 8.28 8.05 1sc4B1 THR 395 HA -0.00 0.20 0.76 -0.75 4.39 4.59 1sc4B1 THR 395 HB -0.00 0.02 0.11 -0.04 4.32 4.40 1sc4B1 THR 395 HG23 -0.03 0.03 0.01 -0.04 1.22 1.18 1sc4B1 ARG 396 H 0.00 0.00 0.06 -0.55 8.46 7.97 1sc4B1 ARG 396 HA 0.03 0.23 0.81 -0.75 4.34 4.66 1sc4B1 ARG 396 HB2 0.02 -0.03 -0.03 -0.04 1.90 1.82 1sc4B1 ARG 396 HB3 0.06 0.05 0.10 -0.04 1.80 1.97 1sc4B1 ARG 396 HG2 0.03 0.06 -0.01 -0.04 1.67 1.71 1sc4B1 ARG 396 HG3 0.01 -0.08 -0.38 -0.04 1.67 1.18 1sc4B1 ARG 396 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.12 1sc4B1 ARG 396 HD3 0.03 0.04 -0.01 -0.04 3.22 3.25 1sc4B1 CYS 397 H 0.08 0.19 0.12 -0.55 8.50 8.35 1sc4B1 CYS 397 HA -0.03 0.05 0.70 -0.75 4.58 4.54 1sc4B1 CYS 397 HB2 0.23 0.05 0.13 -0.04 2.97 3.33 1sc4B1 CYS 397 HB3 -0.16 -0.04 -0.02 -0.04 2.97 2.71 1sc4B1 PHE 398 H -0.00 0.07 0.14 -0.55 8.34 8.00 1sc4B1 PHE 398 HA -0.02 0.26 0.88 -0.75 4.62 4.98 1sc4B1 PHE 398 HB2 -0.06 0.06 0.02 -0.04 3.15 3.13 1sc4B1 PHE 398 HB3 -0.14 -0.16 0.22 -0.04 3.06 2.94 1sc4B1 PHE 398 HD2 -0.02 -0.00 -0.01 -0.04 7.28 7.21 1sc4B1 PHE 398 HE2 0.02 0.06 -0.06 -0.04 7.38 7.37 1sc4B1 PHE 398 HZ 0.01 0.03 -0.05 -0.04 7.32 7.28 1sc4B1 TYR 399 H 0.24 0.32 0.09 -0.55 8.29 8.40 1sc4B1 TYR 399 HA -0.43 0.14 0.82 -0.75 4.56 4.34 1sc4B1 TYR 399 HB2 -0.63 0.04 0.08 -0.04 3.06 2.50 1sc4B1 TYR 399 HB3 -1.23 0.03 -0.05 -0.04 2.98 1.69 1sc4B1 TYR 399 HD2 -0.22 0.12 -0.23 -0.04 7.15 6.78 1sc4B1 TYR 399 HE2 -0.09 0.10 -0.16 -0.04 6.85 6.66 1sc4B1 LEU 400 H -0.38 0.29 0.18 -0.55 8.37 7.91 1sc4B1 LEU 400 HA -0.22 0.09 0.42 -0.75 4.35 3.88 1sc4B1 LEU 400 HB2 -0.22 0.09 0.17 -0.04 1.64 1.65 1sc4B1 LEU 400 HB3 -0.09 -0.01 -0.07 -0.04 1.64 1.43 1sc4B1 LEU 400 HG -0.13 0.00 0.02 -0.04 1.64 1.49 1sc4B1 LEU 400 HD13 -0.35 -0.00 -0.03 -0.04 0.93 0.50 1sc4B1 LEU 400 HD23 -0.37 -0.01 0.05 -0.04 0.89 0.52 1sc4B1 PHE 401 H -0.39 0.07 -0.20 -0.55 8.34 7.26 1sc4B1 PHE 401 HA 0.03 0.11 0.27 -0.75 4.62 4.27 1sc4B1 PHE 401 HB2 0.03 0.09 -0.06 -0.04 3.15 3.17 1sc4B1 PHE 401 HB3 -0.07 -0.03 0.10 -0.04 3.06 3.02 1sc4B1 PHE 401 HD2 -0.06 0.08 -0.09 -0.04 7.28 7.17 1sc4B1 PHE 401 HE2 -0.10 -0.00 -0.01 -0.04 7.38 7.23 1sc4B1 PHE 401 HZ -0.23 -0.03 -0.01 -0.04 7.32 7.01 1sc4B1 PRO 402 HA 0.09 0.02 0.41 -0.51 4.44 4.46 1sc4B1 PRO 402 HB2 0.03 0.05 -0.06 -0.04 2.28 2.26 1sc4B1 PRO 402 HB3 0.02 0.03 0.01 -0.04 2.02 2.04 1sc4B1 PRO 402 HG2 0.04 0.04 -0.03 -0.04 2.03 2.04 1sc4B1 PRO 402 HG3 -0.01 -0.02 -0.17 -0.04 2.03 1.80 1sc4B1 PRO 402 HD2 0.02 0.15 -0.04 -0.04 3.68 3.77 1sc4B1 PRO 402 HD3 -0.02 0.04 -0.26 -0.04 3.65 3.36 1sc4B1 GLY 403 H 0.05 0.12 0.14 -0.55 8.43 8.19 1sc4B1 GLY 403 HA2 -0.05 -0.01 0.36 -0.51 4.01 3.80 1sc4B1 GLY 403 HA3 -0.07 0.19 0.76 -0.51 4.01 4.39 1sc4B1 HIS 404 H 0.21 0.49 -0.18 -0.55 8.41 8.39 1sc4B1 HIS 404 HA 0.01 0.18 0.71 -0.75 4.63 4.77 1sc4B1 HIS 404 HB2 0.07 0.20 0.09 -0.04 3.26 3.58 1sc4B1 HIS 404 HB3 -0.03 -0.05 0.05 -0.04 3.20 3.13 1sc4B1 HIS 404 HD2 -0.06 -0.03 -0.03 -0.04 6.97 6.80 1sc4B1 HIS 404 HE1 0.04 0.00 -0.10 -0.04 7.75 7.66