============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 9 1.000 62.458 14.667 74.188 -99.200 -91.000 TYR 13 0.840 46.394 14.757 79.516 -99.200 -91.000 PHE 48 1.000 61.690 8.994 83.183 -99.200 -91.000 HIS 66 0.900 50.148 5.195 80.370 -99.200 -91.000 TYR 73 0.840 50.461 4.490 65.580 -99.200 -91.000 TYR 91 0.840 38.753 -6.591 68.443 -99.200 -91.000 HIS 95 0.900 46.898 8.255 77.896 -99.200 -91.000 PHE 97 1.000 50.822 13.303 76.319 -99.200 -91.000 PHE 113 1.000 56.932 1.955 70.992 -99.200 -91.000 TYR 117 0.840 60.449 -7.172 68.412 -99.200 -91.000 PHE 120 1.000 59.074 -10.595 73.921 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x11A1 GLU 324 H -0.04 0.11 0.13 -0.55 8.60 8.26 1x11A1 GLU 324 HA -0.02 -0.13 0.22 -0.75 4.29 3.60 1x11A1 GLU 324 HB2 -0.05 -0.08 0.10 -0.04 2.09 2.02 1x11A1 GLU 324 HB3 -0.07 0.28 0.04 -0.04 1.99 2.20 1x11A1 GLU 324 HG2 0.01 0.08 0.00 -0.04 2.34 2.39 1x11A1 GLU 324 HG3 -0.00 -0.08 0.04 -0.04 2.34 2.26 1x11A1 ASP 325 H -0.04 0.03 0.12 -0.55 8.40 7.97 1x11A1 ASP 325 HA -0.05 0.30 0.78 -0.75 4.63 4.90 1x11A1 ASP 325 HB2 -0.03 -0.09 0.23 -0.04 2.71 2.77 1x11A1 ASP 325 HB3 -0.03 0.16 0.00 -0.04 2.70 2.80 1x11A1 LEU 326 H -0.04 0.23 0.13 -0.55 8.37 8.15 1x11A1 LEU 326 HA -0.09 0.18 0.47 -0.75 4.35 4.15 1x11A1 LEU 326 HB2 -0.03 0.03 0.08 -0.04 1.64 1.67 1x11A1 LEU 326 HB3 -0.02 0.03 -0.04 -0.04 1.64 1.56 1x11A1 LEU 326 HG -0.04 -0.05 -0.08 -0.04 1.64 1.43 1x11A1 LEU 326 HD13 -0.07 0.03 -0.08 -0.04 0.93 0.76 1x11A1 LEU 326 HD23 -0.03 0.03 -0.12 -0.04 0.89 0.73 1x11A1 ILE 327 H -0.03 0.01 -0.18 -0.55 8.25 7.50 1x11A1 ILE 327 HA -0.00 0.11 0.58 -0.75 4.18 4.11 1x11A1 ILE 327 HB -0.00 -0.04 0.01 -0.04 1.89 1.81 1x11A1 ILE 327 HG12 -0.01 -0.12 0.05 -0.04 1.49 1.37 1x11A1 ILE 327 HG13 0.00 0.08 0.01 -0.04 1.21 1.26 1x11A1 ILE 327 HG23 0.01 0.03 -0.05 -0.04 0.93 0.88 1x11A1 ILE 327 HD13 0.01 0.02 -0.07 -0.04 0.88 0.79 1x11A1 ASP 328 H -0.03 -0.13 -0.27 -0.55 8.40 7.42 1x11A1 ASP 328 HA 0.03 0.14 0.54 -0.75 4.63 4.58 1x11A1 ASP 328 HB2 -0.03 -0.00 0.20 -0.04 2.71 2.83 1x11A1 ASP 328 HB3 0.02 0.09 0.07 -0.04 2.70 2.84 1x11A1 GLY 329 H -0.11 0.45 -0.02 -0.55 8.43 8.20 1x11A1 GLY 329 HA2 -0.44 0.26 0.46 -0.51 4.01 3.78 1x11A1 GLY 329 HA3 -0.65 0.14 0.73 -0.51 4.01 3.72 1x11A1 ILE 330 H -0.48 0.49 0.30 -0.55 8.25 8.00 1x11A1 ILE 330 HA -0.24 0.14 0.71 -0.75 4.18 4.04 1x11A1 ILE 330 HB -0.34 0.02 0.06 -0.04 1.89 1.60 1x11A1 ILE 330 HG12 -0.17 0.06 0.02 -0.04 1.49 1.36 1x11A1 ILE 330 HG13 -0.18 0.00 -0.18 -0.04 1.21 0.81 1x11A1 ILE 330 HG23 -0.14 0.04 -0.43 -0.04 0.93 0.36 1x11A1 ILE 330 HD13 -0.02 -0.03 -0.12 -0.04 0.88 0.67 1x11A1 ILE 331 H -0.34 0.15 0.16 -0.55 8.25 7.68 1x11A1 ILE 331 HA -0.15 0.50 1.23 -0.75 4.18 5.00 1x11A1 ILE 331 HB -0.02 -0.00 0.04 -0.04 1.89 1.87 1x11A1 ILE 331 HG12 -0.17 -0.05 0.02 -0.04 1.49 1.25 1x11A1 ILE 331 HG13 -0.11 -0.04 -0.27 -0.04 1.21 0.75 1x11A1 ILE 331 HG23 0.06 0.00 -0.25 -0.04 0.93 0.70 1x11A1 ILE 331 HD13 -0.02 0.01 -0.08 -0.04 0.88 0.74 1x11A1 PHE 332 H 0.02 0.48 0.32 -0.55 8.34 8.61 1x11A1 PHE 332 HA -0.03 0.09 0.57 -0.75 4.62 4.49 1x11A1 PHE 332 HB2 -0.08 -0.02 -0.03 -0.04 3.15 2.98 1x11A1 PHE 332 HB3 -0.05 -0.01 0.03 -0.04 3.06 3.00 1x11A1 PHE 332 HD2 -0.07 -0.03 -0.10 -0.04 7.28 7.05 1x11A1 PHE 332 HE2 -0.07 -0.01 -0.10 -0.04 7.38 7.16 1x11A1 PHE 332 HZ -0.07 0.00 -0.11 -0.04 7.32 7.11 1x11A1 ALA 333 H 0.14 0.12 0.18 -0.55 8.40 8.29 1x11A1 ALA 333 HA 0.05 0.22 0.89 -0.75 4.34 4.75 1x11A1 ALA 333 HB3 0.05 0.01 0.13 -0.04 1.41 1.55 1x11A1 ALA 334 H 0.06 0.83 0.51 -0.55 8.40 9.25 1x11A1 ALA 334 HA 0.08 0.17 0.85 -0.75 4.34 4.68 1x11A1 ALA 334 HB3 0.05 -0.02 -0.15 -0.04 1.41 1.25 1x11A1 ASN 335 H 0.16 0.66 0.38 -0.55 8.53 9.19 1x11A1 ASN 335 HD21 0.05 -0.03 -0.05 -0.04 7.03 6.95 1x11A1 ASN 335 HD22 0.06 -0.00 -0.02 -0.04 7.74 7.73 1x11A1 ASN 335 HA 0.14 0.21 1.07 -0.75 4.76 5.43 1x11A1 ASN 335 HB2 0.09 -0.06 0.24 -0.04 2.88 3.10 1x11A1 ASN 335 HB3 0.07 0.12 0.04 -0.04 2.79 2.98 1x11A1 TYR 336 H 0.29 0.68 0.25 -0.55 8.29 8.96 1x11A1 TYR 336 HA 0.03 0.02 0.74 -0.75 4.56 4.60 1x11A1 TYR 336 HB2 0.22 -0.06 0.00 -0.04 3.06 3.18 1x11A1 TYR 336 HB3 0.07 0.01 0.13 -0.04 2.98 3.16 1x11A1 TYR 336 HD2 -0.30 0.03 -0.03 -0.04 7.15 6.81 1x11A1 TYR 336 HE2 -0.09 -0.01 -0.14 -0.04 6.85 6.57 1x11A1 LEU 337 H -0.19 0.52 0.41 -0.55 8.37 8.56 1x11A1 LEU 337 HA -0.20 0.11 0.68 -0.75 4.35 4.18 1x11A1 LEU 337 HB2 -0.15 0.04 0.05 -0.04 1.64 1.54 1x11A1 LEU 337 HB3 -0.12 0.03 -0.06 -0.04 1.64 1.44 1x11A1 LEU 337 HG -0.02 -0.05 -0.19 -0.04 1.64 1.34 1x11A1 LEU 337 HD13 -0.02 -0.01 -0.13 -0.04 0.93 0.73 1x11A1 LEU 337 HD23 -0.02 -0.01 -0.15 -0.04 0.89 0.66 1x11A1 GLY 338 H -0.46 0.26 0.24 -0.55 8.43 7.93 1x11A1 GLY 338 HA2 -0.66 -0.02 0.32 -0.51 4.01 3.14 1x11A1 GLY 338 HA3 -0.26 0.22 0.52 -0.51 4.01 3.98 1x11A1 SER 339 H 0.09 0.13 0.18 -0.55 8.46 8.32 1x11A1 SER 339 HA 0.04 0.20 1.13 -0.75 4.49 5.11 1x11A1 SER 339 HB2 0.14 -0.03 0.00 -0.04 3.95 4.01 1x11A1 SER 339 HB3 -0.04 0.14 0.08 -0.04 3.93 4.06 1x11A1 THR 340 H -0.08 0.68 0.44 -0.55 8.28 8.77 1x11A1 THR 340 HA -0.02 0.14 0.68 -0.75 4.39 4.44 1x11A1 THR 340 HB -0.03 -0.03 -0.07 -0.04 4.32 4.14 1x11A1 THR 340 HG23 -0.02 -0.04 -0.05 -0.04 1.22 1.07 1x11A1 GLN 341 H -0.02 0.30 0.21 -0.55 8.47 8.42 1x11A1 GLN 341 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 1x11A1 GLN 341 HE22 -0.00 -0.00 -0.05 -0.04 7.69 7.59 1x11A1 GLN 341 HA -0.04 0.06 0.64 -0.75 4.36 4.27 1x11A1 GLN 341 HB2 -0.02 0.06 0.18 -0.04 2.15 2.33 1x11A1 GLN 341 HB3 -0.01 -0.01 -0.13 -0.04 2.02 1.82 1x11A1 GLN 341 HG2 -0.00 0.05 -0.46 -0.04 2.40 1.94 1x11A1 GLN 341 HG3 0.00 0.00 -0.05 -0.04 2.39 2.30 1x11A1 LEU 342 H -0.02 0.28 0.25 -0.55 8.37 8.33 1x11A1 LEU 342 HA -0.00 0.12 0.53 -0.75 4.35 4.24 1x11A1 LEU 342 HB2 -0.01 -0.02 0.19 -0.04 1.64 1.76 1x11A1 LEU 342 HB3 -0.02 0.07 -0.12 -0.04 1.64 1.53 1x11A1 LEU 342 HG -0.03 -0.07 -0.16 -0.04 1.64 1.34 1x11A1 LEU 342 HD13 -0.04 0.01 -0.34 -0.04 0.93 0.52 1x11A1 LEU 342 HD23 -0.03 -0.02 -0.12 -0.04 0.89 0.69 1x11A1 LEU 343 H 0.01 0.15 0.17 -0.55 8.37 8.15 1x11A1 LEU 343 HA 0.04 0.26 0.77 -0.75 4.35 4.67 1x11A1 LEU 343 HB2 0.07 -0.03 0.01 -0.04 1.64 1.64 1x11A1 LEU 343 HB3 0.19 0.05 -0.03 -0.04 1.64 1.81 1x11A1 LEU 343 HG 0.05 -0.00 -0.16 -0.04 1.64 1.48 1x11A1 LEU 343 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 1x11A1 LEU 343 HD23 0.08 -0.01 -0.06 -0.04 0.89 0.86 1x11A1 SER 344 H -0.05 0.55 0.33 -0.55 8.46 8.74 1x11A1 SER 344 HA -0.11 0.02 0.72 -0.75 4.49 4.37 1x11A1 SER 344 HB2 -0.10 -0.06 -0.25 -0.04 3.95 3.50 1x11A1 SER 344 HB3 -0.14 0.16 -0.02 -0.04 3.93 3.89 1x11A1 ASP 345 H -0.21 0.00 0.09 -0.55 8.40 7.73 1x11A1 ASP 345 HA -0.89 0.14 0.64 -0.75 4.63 3.76 1x11A1 ASP 345 HB2 -0.16 -0.05 0.01 -0.04 2.71 2.47 1x11A1 ASP 345 HB3 -0.18 -0.09 0.10 -0.04 2.70 2.49 1x11A1 LYS 346 H -0.24 0.03 0.11 -0.55 8.42 7.76 1x11A1 LYS 346 HA -0.15 0.23 0.71 -0.75 4.32 4.36 1x11A1 THR 347 H -0.10 0.04 -0.18 -0.55 8.28 7.49 1x11A1 THR 347 HA -0.11 0.23 0.67 -0.75 4.39 4.43 1x11A1 THR 347 HB -0.07 -0.05 0.14 -0.04 4.32 4.31 1x11A1 THR 347 HG23 -0.08 0.01 -0.01 -0.04 1.22 1.10 1x11A1 PRO 348 HA -0.09 0.02 0.47 -0.51 4.44 4.33 1x11A1 PRO 348 HB2 -0.12 -0.02 -0.05 -0.04 2.28 2.05 1x11A1 PRO 348 HB3 -0.12 -0.07 0.06 -0.04 2.02 1.85 1x11A1 PRO 348 HG2 -0.17 0.04 -0.15 -0.04 2.03 1.71 1x11A1 PRO 348 HG3 -0.16 0.05 -0.09 -0.04 2.03 1.79 1x11A1 PRO 348 HD2 -0.13 0.23 -0.05 -0.04 3.68 3.68 1x11A1 PRO 348 HD3 -0.16 0.20 -0.29 -0.04 3.65 3.36 1x11A1 SER 349 H -0.07 0.05 0.15 -0.55 8.46 8.04 1x11A1 SER 349 HA -0.05 0.25 0.47 -0.75 4.49 4.40 1x11A1 SER 349 HB2 -0.03 0.03 0.19 -0.04 3.95 4.09 1x11A1 SER 349 HB3 -0.04 0.13 0.16 -0.04 3.93 4.14 1x11A1 LYS 350 H -0.03 0.22 0.17 -0.55 8.42 8.22 1x11A1 LYS 350 HA -0.05 0.16 0.44 -0.75 4.32 4.11 1x11A1 LYS 350 HB2 0.00 -0.05 0.11 -0.04 1.87 1.89 1x11A1 LYS 350 HB3 0.04 0.04 0.01 -0.04 1.79 1.85 1x11A1 LYS 350 HG2 0.00 0.01 0.11 -0.04 1.46 1.54 1x11A1 LYS 350 HG3 0.03 0.03 0.06 -0.04 1.46 1.53 1x11A1 LYS 350 HD2 0.12 -0.01 0.05 -0.04 1.69 1.81 1x11A1 LYS 350 HD3 0.10 0.02 0.05 -0.04 1.68 1.81 1x11A1 LYS 350 HE2 0.03 0.04 0.02 -0.04 2.99 3.03 1x11A1 LYS 350 HE3 0.04 -0.01 0.03 -0.04 2.99 3.00 1x11A1 ASN 351 H -0.03 0.03 -0.23 -0.55 8.53 7.76 1x11A1 ASN 351 HD21 0.00 0.03 -0.01 -0.04 7.03 7.01 1x11A1 ASN 351 HD22 -0.00 0.03 0.01 -0.04 7.74 7.74 1x11A1 ASN 351 HA -0.01 0.13 0.44 -0.75 4.76 4.57 1x11A1 ASN 351 HB2 -0.03 -0.07 0.06 -0.04 2.88 2.80 1x11A1 ASN 351 HB3 -0.02 0.07 -0.02 -0.04 2.79 2.78 1x11A1 VAL 352 H -0.06 -0.00 -0.22 -0.55 8.24 7.40 1x11A1 VAL 352 HA -0.06 0.09 0.49 -0.75 4.13 3.90 1x11A1 VAL 352 HB -0.09 0.02 0.06 -0.04 2.12 2.07 1x11A1 VAL 352 HG13 -0.09 0.02 -0.10 -0.04 0.97 0.76 1x11A1 VAL 352 HG23 -0.05 -0.01 0.05 -0.04 0.95 0.91 1x11A1 ARG 353 H -0.17 0.45 -0.44 -0.55 8.46 7.75 1x11A1 ARG 353 HA -0.40 0.05 0.12 -0.75 4.34 3.37 1x11A1 ARG 353 HB2 -0.35 0.12 0.12 -0.04 1.90 1.75 1x11A1 ARG 353 HB3 -1.70 -0.05 0.03 -0.04 1.80 0.04 1x11A1 ARG 353 HG2 -0.30 -0.00 -0.24 -0.04 1.67 1.09 1x11A1 ARG 353 HG3 -0.27 -0.02 -0.23 -0.04 1.67 1.11 1x11A1 ARG 353 HD2 -0.25 0.08 -0.13 -0.04 3.22 2.88 1x11A1 ARG 353 HD3 -1.36 -0.08 -0.09 -0.04 3.22 1.65 1x11A1 GLN 356 H -0.07 0.69 0.20 -0.55 8.47 8.74 1x11A1 GLN 356 HE21 -0.12 -0.03 -0.07 -0.04 6.97 6.71 1x11A1 GLN 356 HE22 -0.09 -0.05 -0.05 -0.04 7.69 7.46 1x11A1 GLN 356 HA -0.03 -0.09 0.29 -0.75 4.36 3.78 1x11A1 GLN 356 HB2 -0.12 0.12 -0.75 -0.04 2.15 1.36 1x11A1 GLN 356 HB3 -0.06 -0.08 -0.27 -0.04 2.02 1.57 1x11A1 GLN 356 HG2 -0.06 -0.09 -0.05 -0.04 2.40 2.16 1x11A1 GLN 356 HG3 -0.10 0.56 -0.12 -0.04 2.39 2.69 1x11A1 ALA 357 H 0.00 0.68 0.78 -0.55 8.40 9.32 1x11A1 ALA 357 HA 0.07 0.08 0.48 -0.75 4.34 4.22 1x11A1 ALA 357 HB3 0.19 0.02 0.02 -0.04 1.41 1.60 1x11A1 GLN 358 H 0.03 0.22 -0.23 -0.55 8.47 7.94 1x11A1 GLN 358 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 1x11A1 GLN 358 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.62 1x11A1 GLN 358 HA 0.02 0.05 0.24 -0.75 4.36 3.92 1x11A1 GLN 358 HB2 0.01 0.04 -0.00 -0.04 2.15 2.15 1x11A1 GLN 358 HB3 0.01 0.04 -0.08 -0.04 2.02 1.95 1x11A1 GLN 358 HG2 0.02 0.00 -0.03 -0.04 2.40 2.35 1x11A1 GLN 358 HG3 0.03 -0.03 -0.05 -0.04 2.39 2.30 1x11A1 GLU 359 H -0.00 0.12 -0.38 -0.55 8.60 7.80 1x11A1 GLU 359 HA -0.01 0.05 0.34 -0.75 4.29 3.92 1x11A1 GLU 359 HB2 -0.01 -0.02 0.09 -0.04 2.09 2.11 1x11A1 GLU 359 HB3 -0.01 0.20 0.06 -0.04 1.99 2.20 1x11A1 GLU 359 HG2 -0.01 0.03 -0.10 -0.04 2.34 2.22 1x11A1 GLU 359 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.31 1x11A1 ALA 360 H 0.00 0.34 -0.54 -0.55 8.40 7.65 1x11A1 ALA 360 HA -0.01 0.02 0.27 -0.75 4.34 3.86 1x11A1 ALA 360 HB3 0.00 0.08 0.06 -0.04 1.41 1.51 1x11A1 VAL 361 H 0.01 0.51 -0.11 -0.55 8.24 8.10 1x11A1 VAL 361 HA -0.01 0.02 0.31 -0.75 4.13 3.70 1x11A1 VAL 361 HB 0.01 0.10 0.10 -0.04 2.12 2.28 1x11A1 VAL 361 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.82 1x11A1 VAL 361 HG23 0.02 0.05 -0.04 -0.04 0.95 0.94 1x11A1 SER 362 H -0.00 0.54 -0.21 -0.55 8.46 8.24 1x11A1 SER 362 HA -0.01 -0.04 0.30 -0.75 4.49 3.99 1x11A1 SER 362 HB2 -0.00 -0.05 0.07 -0.04 3.95 3.92 1x11A1 SER 362 HB3 -0.01 0.14 0.15 -0.04 3.93 4.18 1x11A1 ARG 363 H -0.01 0.53 -0.22 -0.55 8.46 8.20 1x11A1 ARG 363 HA -0.01 -0.02 0.31 -0.75 4.34 3.87 1x11A1 ARG 363 HB2 -0.02 0.12 0.10 -0.04 1.90 2.07 1x11A1 ARG 363 HB3 -0.02 -0.03 -0.02 -0.04 1.80 1.69 1x11A1 ARG 363 HG2 -0.01 -0.06 0.04 -0.04 1.67 1.60 1x11A1 ARG 363 HG3 -0.01 0.15 0.03 -0.04 1.67 1.80 1x11A1 ARG 363 HD2 -0.02 -0.05 0.01 -0.04 3.22 3.12 1x11A1 ARG 363 HD3 -0.01 -0.01 0.03 -0.04 3.22 3.19 1x11A1 ILE 364 H -0.02 0.40 -0.36 -0.55 8.25 7.72 1x11A1 ILE 364 HA -0.04 0.04 0.37 -0.75 4.18 3.79 1x11A1 ILE 364 HB -0.03 0.04 0.13 -0.04 1.89 1.99 1x11A1 ILE 364 HG12 -0.03 0.35 -0.05 -0.04 1.49 1.71 1x11A1 ILE 364 HG13 -0.06 -0.12 -0.09 -0.04 1.21 0.90 1x11A1 ILE 364 HG23 -0.08 -0.04 -0.22 -0.04 0.93 0.55 1x11A1 ILE 364 HD13 -0.06 -0.04 -0.35 -0.04 0.88 0.39 1x11A1 LYS 365 H -0.02 0.69 -0.03 -0.55 8.42 8.51 1x11A1 LYS 365 HA -0.02 -0.03 0.14 -0.75 4.32 3.65 1x11A1 LYS 365 HB2 -0.01 0.15 0.11 -0.04 1.87 2.08 1x11A1 LYS 365 HB3 -0.01 -0.06 0.10 -0.04 1.79 1.78 1x11A1 LYS 365 HG2 -0.01 -0.06 -0.01 -0.04 1.46 1.33 1x11A1 LYS 365 HG3 -0.01 0.11 -0.07 -0.04 1.46 1.44 1x11A1 LYS 365 HD2 -0.01 0.03 -0.05 -0.04 1.69 1.62 1x11A1 LYS 365 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 1x11A1 LYS 365 HE2 -0.00 -0.03 -0.12 -0.04 2.99 2.80 1x11A1 LYS 365 HE3 -0.00 -0.03 -0.05 -0.04 2.99 2.87 1x11A1 ALA 367 H -0.02 -0.32 0.22 -0.55 8.40 7.73 1x11A1 ALA 367 HA -0.02 -0.17 0.33 -0.75 4.34 3.72 1x11A1 ALA 367 HB3 -0.03 0.04 0.11 -0.04 1.41 1.50 1x11A1 GLN 368 H -0.02 0.33 -0.75 -0.55 8.47 7.49 1x11A1 GLN 368 HE21 -0.05 -0.09 0.04 -0.04 6.97 6.83 1x11A1 GLN 368 HE22 -0.06 0.08 0.01 -0.04 7.69 7.68 1x11A1 GLN 368 HA -0.03 0.14 0.59 -0.75 4.36 4.32 1x11A1 GLN 368 HB2 -0.02 0.02 0.17 -0.04 2.15 2.28 1x11A1 GLN 368 HB3 -0.03 -0.08 0.14 -0.04 2.02 2.02 1x11A1 GLN 368 HG2 -0.05 0.02 -0.15 -0.04 2.40 2.18 1x11A1 GLN 368 HG3 -0.04 0.40 -0.12 -0.04 2.39 2.60 1x11A1 THR 386 H 0.04 0.30 0.16 -0.55 8.28 8.22 1x11A1 THR 386 HA 0.07 -0.10 0.26 -0.75 4.39 3.86 1x11A1 THR 386 HB 0.25 -0.04 0.05 -0.04 4.32 4.54 1x11A1 THR 386 HG23 0.11 0.00 -0.14 -0.04 1.22 1.15 1x11A1 GLU 387 H 0.06 0.11 0.17 -0.55 8.60 8.40 1x11A1 GLU 387 HA 0.09 0.18 0.90 -0.75 4.29 4.70 1x11A1 GLU 387 HB2 0.05 -0.06 0.22 -0.04 2.09 2.25 1x11A1 GLU 387 HB3 0.05 0.03 0.10 -0.04 1.99 2.12 1x11A1 GLU 387 HG2 0.05 0.03 0.06 -0.04 2.34 2.44 1x11A1 GLU 387 HG3 0.05 -0.01 0.04 -0.04 2.34 2.38 1x11A1 VAL 388 H 0.10 0.90 0.52 -0.55 8.24 9.21 1x11A1 VAL 388 HA 0.05 -0.22 1.08 -0.75 4.13 4.29 1x11A1 VAL 388 HB 0.05 0.07 0.05 -0.04 2.12 2.25 1x11A1 VAL 388 HG13 0.11 -0.02 -0.33 -0.04 0.97 0.68 1x11A1 VAL 388 HG23 0.18 -0.02 -0.26 -0.04 0.95 0.80 1x11A1 ASP 389 H 0.02 0.53 0.26 -0.55 8.40 8.66 1x11A1 ASP 389 HA 0.03 0.22 0.97 -0.75 4.63 5.10 1x11A1 ASP 389 HB2 0.02 -0.06 0.07 -0.04 2.71 2.71 1x11A1 ASP 389 HB3 0.03 0.05 -0.05 -0.04 2.70 2.69 1x11A1 LEU 390 H 0.02 0.65 0.31 -0.55 8.37 8.81 1x11A1 LEU 390 HA -0.06 0.19 0.83 -0.75 4.35 4.55 1x11A1 LEU 390 HB2 -0.01 -0.05 0.08 -0.04 1.64 1.62 1x11A1 LEU 390 HB3 -0.10 0.04 -0.09 -0.04 1.64 1.45 1x11A1 LEU 390 HG -0.29 -0.03 -0.15 -0.04 1.64 1.12 1x11A1 LEU 390 HD13 -0.51 -0.01 -0.16 -0.04 0.93 0.21 1x11A1 LEU 390 HD23 -0.68 0.01 -0.15 -0.04 0.89 0.03 1x11A1 PHE 391 H 0.11 0.82 0.33 -0.55 8.34 9.05 1x11A1 PHE 391 HA -0.04 0.28 0.89 -0.75 4.62 5.00 1x11A1 PHE 391 HB2 -0.04 0.00 -0.09 -0.04 3.15 2.98 1x11A1 PHE 391 HB3 -0.04 -0.14 0.19 -0.04 3.06 3.03 1x11A1 PHE 391 HD2 -0.03 -0.08 -0.22 -0.04 7.28 6.91 1x11A1 PHE 391 HE2 -0.03 -0.01 -0.16 -0.04 7.38 7.14 1x11A1 PHE 391 HZ -0.02 0.23 0.03 -0.04 7.32 7.52 1x11A1 ILE 392 H -0.29 0.56 0.24 -0.55 8.25 8.21 1x11A1 ILE 392 HA -0.07 0.22 1.10 -0.75 4.18 4.68 1x11A1 ILE 392 HB -0.06 -0.04 0.03 -0.04 1.89 1.78 1x11A1 ILE 392 HG12 -0.06 0.02 -0.08 -0.04 1.49 1.33 1x11A1 ILE 392 HG13 -0.04 -0.01 -0.32 -0.04 1.21 0.81 1x11A1 ILE 392 HG23 -0.10 0.00 -0.19 -0.04 0.93 0.60 1x11A1 ILE 392 HD13 0.16 0.02 -0.17 -0.04 0.88 0.85 1x11A1 LEU 393 H -0.05 0.47 0.39 -0.55 8.37 8.64 1x11A1 LEU 393 HA -0.13 0.25 0.88 -0.75 4.35 4.60 1x11A1 LEU 393 HB2 -0.03 0.07 -0.28 -0.04 1.64 1.37 1x11A1 LEU 393 HB3 0.08 -0.24 0.16 -0.04 1.64 1.60 1x11A1 LEU 393 HG 0.05 -0.19 -0.01 -0.04 1.64 1.46 1x11A1 LEU 393 HD13 -0.02 0.24 -0.40 -0.04 0.93 0.71 1x11A1 LEU 393 HD23 0.22 0.03 -0.11 -0.04 0.89 0.99 1x11A1 THR 394 H -0.01 0.46 0.25 -0.55 8.28 8.43 1x11A1 THR 394 HA 0.02 0.05 0.48 -0.75 4.39 4.19 1x11A1 THR 394 HB 0.04 0.00 0.18 -0.04 4.32 4.50 1x11A1 THR 394 HG23 0.00 0.08 -0.07 -0.04 1.22 1.20 1x11A1 GLN 395 H 0.05 -0.15 -0.71 -0.55 8.47 7.12 1x11A1 GLN 395 HE21 0.04 0.01 -0.04 -0.04 6.97 6.94 1x11A1 GLN 395 HE22 0.05 -0.03 -0.09 -0.04 7.69 7.58 1x11A1 GLN 395 HA 0.08 0.16 0.58 -0.75 4.36 4.42 1x11A1 GLN 395 HB2 0.07 -0.02 0.14 -0.04 2.15 2.29 1x11A1 GLN 395 HB3 0.06 0.10 -0.17 -0.04 2.02 1.97 1x11A1 GLN 395 HG2 0.07 -0.06 -0.09 -0.04 2.40 2.27 1x11A1 GLN 395 HG3 0.08 0.00 -0.21 -0.04 2.39 2.22 1x11A1 ARG 396 H 0.08 0.13 0.06 -0.55 8.46 8.18 1x11A1 ARG 396 HA 0.10 0.19 0.80 -0.75 4.34 4.68 1x11A1 ARG 396 HB2 0.18 -0.04 -0.12 -0.04 1.90 1.87 1x11A1 ARG 396 HB3 0.12 -0.00 -0.15 -0.04 1.80 1.73 1x11A1 ARG 396 HG2 0.06 0.01 -0.11 -0.04 1.67 1.60 1x11A1 ARG 396 HG3 0.08 0.09 -0.41 -0.04 1.67 1.38 1x11A1 ARG 396 HD2 0.02 -0.01 -0.14 -0.04 3.22 3.04 1x11A1 ARG 396 HD3 0.03 0.02 -0.11 -0.04 3.22 3.12 1x11A1 ILE 397 H 0.12 0.65 0.20 -0.55 8.25 8.68 1x11A1 ILE 397 HA 0.10 0.33 1.02 -0.75 4.18 4.87 1x11A1 ILE 397 HB 0.18 -0.00 0.16 -0.04 1.89 2.19 1x11A1 ILE 397 HG12 0.10 -0.05 -0.32 -0.04 1.49 1.18 1x11A1 ILE 397 HG13 0.10 0.01 -0.05 -0.04 1.21 1.22 1x11A1 ILE 397 HG23 0.05 -0.02 -0.11 -0.04 0.93 0.82 1x11A1 ILE 397 HD13 -0.02 0.02 0.13 -0.04 0.88 0.97 1x11A1 LYS 398 H 0.18 0.72 0.28 -0.55 8.42 9.05 1x11A1 LYS 398 HA -0.04 0.16 1.04 -0.75 4.32 4.71 1x11A1 LYS 398 HB2 0.05 0.01 0.07 -0.04 1.87 1.96 1x11A1 LYS 398 HB3 -0.08 0.02 -0.06 -0.04 1.79 1.63 1x11A1 LYS 398 HG2 -0.08 0.01 -0.03 -0.04 1.46 1.32 1x11A1 LYS 398 HG3 0.02 -0.07 -0.28 -0.04 1.46 1.09 1x11A1 LYS 398 HD2 -0.15 0.03 -0.10 -0.04 1.69 1.42 1x11A1 LYS 398 HD3 -0.40 0.02 -0.11 -0.04 1.68 1.15 1x11A1 LYS 398 HE2 -0.22 -0.02 -0.12 -0.04 2.99 2.58 1x11A1 LYS 398 HE3 -0.16 0.00 -0.08 -0.04 2.99 2.71 1x11A1 VAL 399 H -0.08 0.25 0.16 -0.55 8.24 8.02 1x11A1 VAL 399 HA -0.05 0.16 0.89 -0.75 4.13 4.38 1x11A1 VAL 399 HB -0.10 0.02 0.11 -0.04 2.12 2.10 1x11A1 VAL 399 HG13 -0.01 -0.00 -0.22 -0.04 0.97 0.70 1x11A1 VAL 399 HG23 -0.01 0.00 -0.19 -0.04 0.95 0.71 1x11A1 LEU 400 H -0.01 0.65 0.19 -0.55 8.37 8.66 1x11A1 LEU 400 HA -0.04 0.25 0.70 -0.75 4.35 4.51 1x11A1 LEU 400 HB2 -0.00 -0.05 -0.00 -0.04 1.64 1.55 1x11A1 LEU 400 HB3 -0.02 0.01 -0.22 -0.04 1.64 1.36 1x11A1 LEU 400 HG -0.03 -0.07 -0.32 -0.04 1.64 1.18 1x11A1 LEU 400 HD13 -0.06 0.01 -0.14 -0.04 0.93 0.70 1x11A1 LEU 400 HD23 -0.10 0.08 -0.28 -0.04 0.89 0.55 1x11A1 ASN 401 H -0.01 0.56 0.02 -0.55 8.53 8.54 1x11A1 ASN 401 HD21 0.04 0.01 0.04 -0.04 7.03 7.07 1x11A1 ASN 401 HD22 0.03 0.07 0.03 -0.04 7.74 7.83 1x11A1 ASN 401 HA 0.03 0.18 0.69 -0.75 4.76 4.91 1x11A1 ASN 401 HB2 0.00 0.22 0.18 -0.04 2.88 3.25 1x11A1 ASN 401 HB3 0.00 -0.22 0.25 -0.04 2.79 2.78 1x11A1 ALA 402 H 0.03 0.39 0.34 -0.55 8.40 8.62 1x11A1 ALA 402 HA 0.02 0.02 0.18 -0.75 4.34 3.81 1x11A1 ALA 402 HB3 0.03 0.01 -0.16 -0.04 1.41 1.25 1x11A1 ASP 403 H 0.02 0.08 -0.31 -0.55 8.40 7.65 1x11A1 ASP 403 HA 0.01 0.11 0.52 -0.75 4.63 4.52 1x11A1 ASP 403 HB2 0.02 -0.02 0.09 -0.04 2.71 2.76 1x11A1 ASP 403 HB3 0.02 -0.03 0.09 -0.04 2.70 2.73 1x11A1 THR 404 H 0.01 0.21 -0.01 -0.55 8.28 7.94 1x11A1 THR 404 HA -0.00 0.27 0.89 -0.75 4.39 4.79 1x11A1 THR 404 HB -0.00 0.03 0.16 -0.04 4.32 4.46 1x11A1 THR 404 HG23 0.01 -0.00 -0.09 -0.04 1.22 1.09 1x11A1 GLN 405 H -0.00 0.49 -0.11 -0.55 8.47 8.30 1x11A1 GLN 405 HE21 0.01 -0.09 -0.09 -0.04 6.97 6.75 1x11A1 GLN 405 HE22 0.00 0.07 -0.06 -0.04 7.69 7.66 1x11A1 GLN 405 HA -0.02 -0.09 0.07 -0.75 4.36 3.57 1x11A1 GLN 405 HB2 -0.02 0.12 -0.20 -0.04 2.15 2.01 1x11A1 GLN 405 HB3 -0.03 -0.04 0.11 -0.04 2.02 2.02 1x11A1 GLN 405 HG2 -0.01 0.12 -0.19 -0.04 2.40 2.28 1x11A1 GLN 405 HG3 -0.01 -0.01 -0.09 -0.04 2.39 2.24 1x11A1 GLU 406 H -0.02 0.01 -0.69 -0.55 8.60 7.36 1x11A1 GLU 406 HA -0.04 0.11 0.59 -0.75 4.29 4.20 1x11A1 GLU 406 HB2 -0.01 -0.07 0.08 -0.04 2.09 2.05 1x11A1 GLU 406 HB3 -0.02 0.06 -0.03 -0.04 1.99 1.95 1x11A1 GLU 406 HG2 -0.02 0.00 0.02 -0.04 2.34 2.31 1x11A1 GLU 406 HG3 -0.02 0.02 0.03 -0.04 2.34 2.32 1x11A1 THR 407 H -0.05 0.16 0.11 -0.55 8.28 7.95 1x11A1 THR 407 HA -0.07 0.17 0.29 -0.75 4.39 4.03 1x11A1 THR 407 HB -0.07 0.01 0.04 -0.04 4.32 4.26 1x11A1 THR 407 HG23 -0.10 -0.01 -0.21 -0.04 1.22 0.87 1x11A1 ASP 410 H -0.39 0.22 0.01 -0.55 8.40 7.69 1x11A1 ASP 410 HA -0.14 -0.09 0.31 -0.75 4.63 3.96 1x11A1 ASP 410 HB2 -0.11 -0.06 -0.08 -0.04 2.71 2.42 1x11A1 ASP 410 HB3 -0.11 0.02 0.11 -0.04 2.70 2.68 1x11A1 HIS 411 H -0.03 0.67 0.24 -0.55 8.41 8.75 1x11A1 HIS 411 HA 0.04 0.28 1.08 -0.75 4.63 5.28 1x11A1 HIS 411 HB2 0.07 -0.04 0.12 -0.04 3.26 3.36 1x11A1 HIS 411 HB3 0.07 0.05 -0.04 -0.04 3.20 3.24 1x11A1 HIS 411 HD2 0.07 0.07 -0.05 -0.04 6.97 7.01 1x11A1 HIS 411 HE1 -0.51 -0.04 -0.10 -0.04 7.75 7.06 1x11A1 PRO 412 HA 0.08 0.20 0.60 -0.51 4.44 4.81 1x11A1 PRO 412 HB2 0.07 -0.07 0.13 -0.04 2.28 2.36 1x11A1 PRO 412 HB3 0.06 0.08 0.13 -0.04 2.02 2.24 1x11A1 PRO 412 HG2 0.06 0.06 0.10 -0.04 2.03 2.21 1x11A1 PRO 412 HG3 0.05 0.06 0.05 -0.04 2.03 2.16 1x11A1 PRO 412 HD2 0.12 0.09 0.25 -0.04 3.68 4.10 1x11A1 PRO 412 HD3 0.08 0.30 0.20 -0.04 3.65 4.20 1x11A1 LEU 413 H 0.09 0.55 0.03 -0.55 8.37 8.49 1x11A1 LEU 413 HA 0.15 0.04 0.15 -0.75 4.35 3.94 1x11A1 LEU 413 HB2 0.11 -0.13 -0.34 -0.04 1.64 1.24 1x11A1 LEU 413 HB3 0.11 0.08 -0.11 -0.04 1.64 1.68 1x11A1 LEU 413 HG 0.14 0.05 -0.22 -0.04 1.64 1.57 1x11A1 LEU 413 HD13 0.42 0.02 -0.15 -0.04 0.93 1.18 1x11A1 LEU 413 HD23 0.18 -0.02 -0.09 -0.04 0.89 0.93 1x11A1 ARG 414 H 0.05 0.03 -0.47 -0.55 8.46 7.52 1x11A1 ARG 414 HA -0.05 0.15 0.41 -0.75 4.34 4.10 1x11A1 ARG 414 HB2 -0.05 0.03 0.05 -0.04 1.90 1.89 1x11A1 ARG 414 HB3 -0.01 -0.01 0.04 -0.04 1.80 1.79 1x11A1 ARG 414 HG2 0.03 -0.11 -0.08 -0.04 1.67 1.47 1x11A1 ARG 414 HG3 0.01 0.04 -0.24 -0.04 1.67 1.44 1x11A1 ARG 414 HD2 0.02 0.02 -0.03 -0.04 3.22 3.19 1x11A1 ARG 414 HD3 0.04 -0.00 -0.01 -0.04 3.22 3.21 1x11A1 THR 415 H 0.04 0.53 -0.23 -0.55 8.28 8.07 1x11A1 THR 415 HA -0.00 0.13 0.67 -0.75 4.39 4.43 1x11A1 THR 415 HB 0.03 -0.03 0.12 -0.04 4.32 4.40 1x11A1 THR 415 HG23 0.04 -0.02 0.02 -0.04 1.22 1.22 1x11A1 ILE 416 H 0.03 0.30 -0.34 -0.55 8.25 7.69 1x11A1 ILE 416 HA 0.01 -0.01 0.60 -0.75 4.18 4.03 1x11A1 ILE 416 HB 0.20 0.11 -0.01 -0.04 1.89 2.15 1x11A1 ILE 416 HG12 0.13 0.07 -0.11 -0.04 1.49 1.54 1x11A1 ILE 416 HG13 0.17 -0.05 -0.08 -0.04 1.21 1.21 1x11A1 ILE 416 HG23 0.17 -0.04 -0.06 -0.04 0.93 0.96 1x11A1 ILE 416 HD13 0.02 -0.02 -0.17 -0.04 0.88 0.67 1x11A1 SER 417 H -0.00 0.09 0.17 -0.55 8.46 8.17 1x11A1 SER 417 HA -0.17 0.25 0.76 -0.75 4.49 4.57 1x11A1 SER 417 HB2 -0.06 0.00 -0.03 -0.04 3.95 3.82 1x11A1 SER 417 HB3 -0.08 0.06 -0.03 -0.04 3.93 3.84 1x11A1 TYR 418 H 0.12 0.10 0.14 -0.55 8.29 8.09 1x11A1 TYR 418 HA 0.04 0.17 0.78 -0.75 4.56 4.79 1x11A1 TYR 418 HB2 -0.04 0.07 -0.33 -0.04 3.06 2.73 1x11A1 TYR 418 HB3 -0.01 -0.04 -0.08 -0.04 2.98 2.81 1x11A1 TYR 418 HD2 0.01 0.02 -0.10 -0.04 7.15 7.03 1x11A1 TYR 418 HE2 0.01 -0.06 -0.01 -0.04 6.85 6.74 1x11A1 ILE 419 H -0.50 0.34 0.22 -0.55 8.25 7.76 1x11A1 ILE 419 HA -0.05 0.39 0.79 -0.75 4.18 4.55 1x11A1 ILE 419 HB 0.05 0.05 -0.04 -0.04 1.89 1.91 1x11A1 ILE 419 HG12 -0.14 -0.04 -0.09 -0.04 1.49 1.18 1x11A1 ILE 419 HG13 -0.11 -0.00 -0.06 -0.04 1.21 0.99 1x11A1 ILE 419 HG23 -0.05 -0.01 -0.10 -0.04 0.93 0.73 1x11A1 ILE 419 HD13 -0.00 0.02 -0.17 -0.04 0.88 0.69 1x11A1 ALA 420 H -0.10 0.42 0.30 -0.55 8.40 8.48 1x11A1 ALA 420 HA -0.21 0.12 0.51 -0.75 4.34 4.01 1x11A1 ALA 420 HB3 -0.08 0.03 -0.02 -0.04 1.41 1.29 1x11A1 ASP 421 H -0.05 0.22 0.13 -0.55 8.40 8.15 1x11A1 ASP 421 HA -0.01 0.40 1.04 -0.75 4.63 5.30 1x11A1 ASP 421 HB2 -0.04 0.08 -0.06 -0.04 2.71 2.65 1x11A1 ASP 421 HB3 -0.06 0.04 -0.09 -0.04 2.70 2.55 1x11A1 ILE 422 H 0.01 0.64 -0.03 -0.55 8.25 8.32 1x11A1 ILE 422 HA 0.01 0.17 0.74 -0.75 4.18 4.35 1x11A1 ILE 422 HB 0.02 -0.02 0.12 -0.04 1.89 1.96 1x11A1 ILE 422 HG12 0.03 0.12 -0.40 -0.04 1.49 1.20 1x11A1 ILE 422 HG13 0.03 0.00 -0.37 -0.04 1.21 0.83 1x11A1 ILE 422 HG23 0.02 0.01 -0.01 -0.04 0.93 0.90 1x11A1 ILE 422 HD13 0.04 -0.00 -0.20 -0.04 0.88 0.68 1x11A1 GLY 423 H -0.00 0.21 -0.11 -0.55 8.43 7.98 1x11A1 GLY 423 HA2 -0.00 0.08 0.34 -0.51 4.01 3.92 1x11A1 GLY 423 HA3 0.00 0.06 0.48 -0.51 4.01 4.04 1x11A1 ASN 424 H 0.01 0.19 0.26 -0.55 8.53 8.45 1x11A1 ASN 424 HD21 0.02 -0.04 -0.09 -0.04 7.03 6.88 1x11A1 ASN 424 HD22 0.02 0.05 -0.01 -0.04 7.74 7.76 1x11A1 ASN 424 HA 0.00 0.14 0.43 -0.75 4.76 4.57 1x11A1 ASN 424 HB2 0.01 -0.01 0.15 -0.04 2.88 2.99 1x11A1 ASN 424 HB3 0.01 0.05 0.05 -0.04 2.79 2.87 1x11A1 ILE 425 H 0.01 0.26 -0.86 -0.55 8.25 7.11 1x11A1 ILE 425 HA 0.05 0.26 1.14 -0.75 4.18 4.88 1x11A1 ILE 425 HB 0.02 0.12 0.11 -0.04 1.89 2.10 1x11A1 ILE 425 HG12 0.03 0.06 -0.04 -0.04 1.49 1.50 1x11A1 ILE 425 HG13 0.02 -0.19 -0.21 -0.04 1.21 0.79 1x11A1 ILE 425 HG23 0.04 0.02 -0.09 -0.04 0.93 0.86 1x11A1 ILE 425 HD13 0.01 0.01 -0.01 -0.04 0.88 0.85 1x11A1 VAL 426 H 0.11 0.69 0.36 -0.55 8.24 8.85 1x11A1 VAL 426 HA 0.05 0.29 1.04 -0.75 4.13 4.76 1x11A1 VAL 426 HB 0.29 -0.07 0.04 -0.04 2.12 2.34 1x11A1 VAL 426 HG13 0.02 0.01 -0.14 -0.04 0.97 0.81 1x11A1 VAL 426 HG23 0.02 0.00 -0.26 -0.04 0.95 0.68 1x11A1 VAL 427 H 0.06 0.69 0.30 -0.55 8.24 8.74 1x11A1 VAL 427 HA 0.14 0.39 1.18 -0.75 4.13 5.08 1x11A1 VAL 427 HB 0.09 -0.08 0.10 -0.04 2.12 2.19 1x11A1 VAL 427 HG13 0.09 -0.00 -0.14 -0.04 0.97 0.88 1x11A1 VAL 427 HG23 0.06 0.00 -0.21 -0.04 0.95 0.76 1x11A1 LEU 428 H 0.23 0.76 0.24 -0.55 8.37 9.06 1x11A1 LEU 428 HA 0.14 0.22 0.69 -0.75 4.35 4.64 1x11A1 LEU 428 HB2 0.38 -0.04 -0.00 -0.04 1.64 1.94 1x11A1 LEU 428 HB3 0.41 -0.02 0.15 -0.04 1.64 2.13 1x11A1 LEU 428 HG 0.16 0.08 0.04 -0.04 1.64 1.88 1x11A1 LEU 428 HD13 0.09 -0.02 -0.09 -0.04 0.93 0.87 1x11A1 LEU 428 HD23 0.25 0.01 -0.10 -0.04 0.89 1.01 1x11A1 ALA 430 H -0.08 0.64 0.27 -0.55 8.40 8.69 1x11A1 ALA 430 HA -0.03 -0.10 0.34 -0.75 4.34 3.80 1x11A1 ALA 430 HB3 -0.15 -0.02 -0.03 -0.04 1.41 1.18 1x11A1 ARG 431 H -0.02 0.57 0.18 -0.55 8.46 8.63 1x11A1 ARG 431 HA -0.02 0.18 0.34 -0.75 4.34 4.09 1x11A1 ARG 431 HB2 -0.01 -0.01 0.06 -0.04 1.90 1.90 1x11A1 ARG 431 HB3 -0.03 0.05 0.06 -0.04 1.80 1.84 1x11A1 ARG 431 HG2 -0.01 0.12 0.20 -0.04 1.67 1.95 1x11A1 ARG 431 HG3 0.01 -0.07 0.11 -0.04 1.67 1.68 1x11A1 ARG 431 HD2 0.00 -0.03 0.03 -0.04 3.22 3.18 1x11A1 ARG 431 HD3 -0.02 0.05 0.03 -0.04 3.22 3.24 1x11A1 ASP 451 HA 0.00 -0.11 0.23 -0.75 4.63 4.00 1x11A1 GLY 452 H -0.00 0.03 0.05 -0.55 8.43 7.97 1x11A1 GLY 452 HA2 -0.03 -0.02 0.33 -0.51 4.01 3.78 1x11A1 GLY 452 HA3 -0.04 0.21 0.65 -0.51 4.01 4.32 1x11A1 LYS 453 H -0.05 0.14 0.14 -0.55 8.42 8.10 1x11A1 LYS 453 HA -0.01 -0.00 0.50 -0.75 4.32 4.06 1x11A1 ARG 454 H 0.01 0.13 0.06 -0.55 8.46 8.11 1x11A1 ARG 454 HA 0.02 0.09 0.57 -0.75 4.34 4.27 1x11A1 ARG 454 HB2 0.09 -0.02 0.09 -0.04 1.90 2.02 1x11A1 ARG 454 HB3 0.04 0.09 0.10 -0.04 1.80 1.98 1x11A1 ARG 454 HG2 0.06 -0.02 0.17 -0.04 1.67 1.84 1x11A1 ARG 454 HG3 0.04 -0.00 0.07 -0.04 1.67 1.74 1x11A1 ARG 454 HD2 0.02 0.03 0.06 -0.04 3.22 3.30 1x11A1 ARG 454 HD3 0.03 -0.08 0.08 -0.04 3.22 3.20 1x11A1 GLN 455 H -0.03 0.58 -0.01 -0.55 8.47 8.45 1x11A1 GLN 455 HE21 0.01 0.01 0.04 -0.04 6.97 6.99 1x11A1 GLN 455 HE22 0.03 -0.11 0.04 -0.04 7.69 7.61 1x11A1 GLN 455 HA 0.16 0.11 0.74 -0.75 4.36 4.61 1x11A1 GLN 455 HB2 0.02 -0.03 -0.26 -0.04 2.15 1.84 1x11A1 GLN 455 HB3 -0.01 0.11 -0.07 -0.04 2.02 2.01 1x11A1 GLN 455 HG2 0.07 -0.36 0.15 -0.04 2.40 2.22 1x11A1 GLN 455 HG3 0.04 0.01 0.03 -0.04 2.39 2.43 1x11A1 TYR 456 H 0.19 0.02 0.12 -0.55 8.29 8.07 1x11A1 TYR 456 HA -0.02 0.55 1.22 -0.75 4.56 5.55 1x11A1 TYR 456 HB2 -0.01 -0.07 0.10 -0.04 3.06 3.04 1x11A1 TYR 456 HB3 -0.02 -0.09 0.02 -0.04 2.98 2.85 1x11A1 TYR 456 HD2 -0.02 -0.15 -0.36 -0.04 7.15 6.59 1x11A1 TYR 456 HE2 -0.02 -0.04 -0.14 -0.04 6.85 6.61 1x11A1 LYS 457 H 0.10 0.03 0.14 -0.55 8.42 8.14 1x11A1 LYS 457 HA 0.04 0.36 0.61 -0.75 4.32 4.58 1x11A1 LYS 457 HB2 0.04 -0.04 0.10 -0.04 1.87 1.93 1x11A1 LYS 457 HB3 0.03 -0.03 0.15 -0.04 1.79 1.91 1x11A1 LYS 457 HG2 0.01 -0.03 0.01 -0.04 1.46 1.42 1x11A1 LYS 457 HG3 0.01 0.03 0.04 -0.04 1.46 1.50 1x11A1 LYS 457 HD2 0.00 -0.09 -0.05 -0.04 1.69 1.51 1x11A1 LYS 457 HD3 0.01 0.53 0.02 -0.04 1.68 2.20 1x11A1 LYS 457 HE2 0.03 -0.05 -0.08 -0.04 2.99 2.84 1x11A1 LYS 457 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.89 1x11A1 ILE 459 H -0.06 0.84 0.28 -0.55 8.25 8.77 1x11A1 ILE 459 HA -0.09 -0.01 0.46 -0.75 4.18 3.78 1x11A1 ILE 459 HB -0.09 -0.01 0.17 -0.04 1.89 1.92 1x11A1 ILE 459 HG12 -0.01 -0.04 -0.00 -0.04 1.49 1.39 1x11A1 ILE 459 HG13 -0.02 0.01 -0.17 -0.04 1.21 0.99 1x11A1 ILE 459 HG23 -0.26 -0.02 -0.16 -0.04 0.93 0.45 1x11A1 ILE 459 HD13 0.05 0.00 -0.04 -0.04 0.88 0.84 1x11A1 CYS 460 H -0.14 0.46 0.14 -0.55 8.50 8.42 1x11A1 CYS 460 HA -0.14 0.34 0.85 -0.75 4.58 4.88 1x11A1 CYS 460 HB2 -0.05 -0.08 0.01 -0.04 2.97 2.81 1x11A1 CYS 460 HB3 -0.02 -0.02 -0.06 -0.04 2.97 2.84 1x11A1 HIS 461 H -0.01 0.77 0.30 -0.55 8.41 8.92 1x11A1 HIS 461 HA 0.01 0.12 0.89 -0.75 4.63 4.89 1x11A1 HIS 461 HB2 0.21 -0.08 0.12 -0.04 3.26 3.47 1x11A1 HIS 461 HB3 -0.12 -0.03 -0.05 -0.04 3.20 2.95 1x11A1 HIS 461 HD2 -0.02 -0.01 -0.14 -0.04 6.97 6.76 1x11A1 HIS 461 HE1 0.12 0.00 -0.11 -0.04 7.75 7.71 1x11A1 VAL 462 H -0.07 0.52 0.19 -0.55 8.24 8.33 1x11A1 VAL 462 HA -0.01 0.34 1.22 -0.75 4.13 4.92 1x11A1 VAL 462 HB -0.09 0.03 0.16 -0.04 2.12 2.18 1x11A1 VAL 462 HG13 -0.00 -0.00 -0.03 -0.04 0.97 0.89 1x11A1 VAL 462 HG23 -0.02 0.02 -0.22 -0.04 0.95 0.69 1x11A1 PHE 463 H 0.15 0.68 0.44 -0.55 8.34 9.06 1x11A1 PHE 463 HA 0.13 0.19 1.09 -0.75 4.62 5.29 1x11A1 PHE 463 HB2 0.06 -0.06 -0.06 -0.04 3.15 3.05 1x11A1 PHE 463 HB3 0.08 -0.03 -0.05 -0.04 3.06 3.02 1x11A1 PHE 463 HD2 0.12 0.02 -0.24 -0.04 7.28 7.14 1x11A1 PHE 463 HE2 0.01 0.01 -0.17 -0.04 7.38 7.19 1x11A1 PHE 463 HZ -0.09 0.03 -0.17 -0.04 7.32 7.05 1x11A1 GLU 464 H 0.21 0.63 0.41 -0.55 8.60 9.31 1x11A1 GLU 464 HA 0.08 0.24 1.00 -0.75 4.29 4.86 1x11A1 GLU 464 HB2 0.04 0.04 -0.00 -0.04 2.09 2.13 1x11A1 GLU 464 HB3 0.07 0.02 0.21 -0.04 1.99 2.25 1x11A1 GLU 464 HG2 0.04 -0.04 -0.16 -0.04 2.34 2.14 1x11A1 GLU 464 HG3 0.03 0.01 0.01 -0.04 2.34 2.35 1x11A1 SER 465 H 0.05 0.97 0.37 -0.55 8.46 9.30 1x11A1 SER 465 HA 0.04 0.07 0.58 -0.75 4.49 4.43 1x11A1 SER 465 HB2 0.05 0.08 -0.13 -0.04 3.95 3.92 1x11A1 SER 465 HB3 -0.00 -0.04 -0.16 -0.04 3.93 3.68 1x11A1 GLU 466 H 0.02 0.25 0.20 -0.55 8.60 8.53 1x11A1 GLU 466 HA 0.00 0.11 0.50 -0.75 4.29 4.14 1x11A1 GLU 466 HB2 0.02 0.02 0.19 -0.04 2.09 2.28 1x11A1 GLU 466 HB3 0.01 0.03 0.06 -0.04 1.99 2.05 1x11A1 GLU 466 HG2 0.01 0.01 0.11 -0.04 2.34 2.42 1x11A1 GLU 466 HG3 0.01 0.04 0.07 -0.04 2.34 2.42 1x11A1 ASP 467 H -0.01 0.08 -0.29 -0.55 8.40 7.63 1x11A1 ASP 467 HA -0.08 0.18 0.60 -0.75 4.63 4.58 1x11A1 ASP 467 HB2 -0.03 0.11 0.08 -0.04 2.71 2.82 1x11A1 ASP 467 HB3 -0.28 -0.06 0.17 -0.04 2.70 2.49 1x11A1 ALA 468 H -0.06 0.45 -0.64 -0.55 8.40 7.61 1x11A1 ALA 468 HA -0.10 0.00 0.17 -0.75 4.34 3.66 1x11A1 ALA 468 HB3 -0.03 0.09 -0.09 -0.04 1.41 1.34 1x11A1 GLN 469 H -0.08 0.20 -0.19 -0.55 8.47 7.85 1x11A1 GLN 469 HE21 -0.02 0.52 0.05 -0.04 6.97 7.48 1x11A1 GLN 469 HE22 -0.03 -0.03 -0.03 -0.04 7.69 7.55 1x11A1 GLN 469 HA -0.08 0.09 0.39 -0.75 4.36 4.01 1x11A1 GLN 469 HB2 -0.07 -0.01 0.09 -0.04 2.15 2.12 1x11A1 GLN 469 HB3 -0.06 0.04 -0.00 -0.04 2.02 1.96 1x11A1 GLN 469 HG2 -0.03 0.04 0.03 -0.04 2.40 2.40 1x11A1 GLN 469 HG3 -0.04 0.02 0.03 -0.04 2.39 2.36 1x11A1 LEU 470 H -0.19 0.11 -0.25 -0.55 8.37 7.50 1x11A1 LEU 470 HA -0.16 0.08 0.39 -0.75 4.35 3.90 1x11A1 LEU 470 HB2 -0.17 -0.02 0.10 -0.04 1.64 1.51 1x11A1 LEU 470 HB3 -0.63 0.06 0.01 -0.04 1.64 1.04 1x11A1 LEU 470 HG -0.03 -0.02 0.03 -0.04 1.64 1.58 1x11A1 LEU 470 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.86 1x11A1 LEU 470 HD23 0.29 0.01 -0.01 -0.04 0.89 1.14 1x11A1 ILE 471 H -0.50 0.64 -0.09 -0.55 8.25 7.74 1x11A1 ILE 471 HA -0.60 0.03 0.31 -0.75 4.18 3.16 1x11A1 ILE 471 HB -0.25 0.08 0.01 -0.04 1.89 1.69 1x11A1 ILE 471 HG12 -0.48 -0.02 -0.10 -0.04 1.49 0.85 1x11A1 ILE 471 HG13 -0.65 0.18 -0.03 -0.04 1.21 0.67 1x11A1 ILE 471 HG23 -0.18 -0.00 -0.26 -0.04 0.93 0.45 1x11A1 ILE 471 HD13 -0.14 -0.01 -0.27 -0.04 0.88 0.42 1x11A1 ALA 472 H -0.20 0.54 -0.21 -0.55 8.40 7.99 1x11A1 ALA 472 HA -0.17 0.02 0.33 -0.75 4.34 3.77 1x11A1 ALA 472 HB3 -0.12 0.03 -0.04 -0.04 1.41 1.24 1x11A1 GLN 473 H -0.15 0.48 -0.25 -0.55 8.47 7.99 1x11A1 GLN 473 HE21 -0.03 -0.00 -0.00 -0.04 6.97 6.90 1x11A1 GLN 473 HE22 -0.04 -0.00 -0.00 -0.04 7.69 7.60 1x11A1 GLN 473 HA -0.09 0.03 0.41 -0.75 4.36 3.95 1x11A1 GLN 473 HB2 -0.11 0.13 0.26 -0.04 2.15 2.39 1x11A1 GLN 473 HB3 -0.06 -0.05 0.01 -0.04 2.02 1.88 1x11A1 GLN 473 HG2 -0.08 0.13 0.09 -0.04 2.40 2.49 1x11A1 GLN 473 HG3 -0.07 -0.10 -0.08 -0.04 2.39 2.10 1x11A1 SER 474 H -0.14 0.69 -0.12 -0.55 8.46 8.35 1x11A1 SER 474 HA -0.06 -0.02 0.33 -0.75 4.49 3.99 1x11A1 SER 474 HB2 -0.05 0.10 0.08 -0.04 3.95 4.04 1x11A1 SER 474 HB3 0.03 -0.06 -0.06 -0.04 3.93 3.79 1x11A1 ILE 475 H -0.19 0.68 -0.10 -0.55 8.25 8.09 1x11A1 ILE 475 HA -0.29 0.03 0.51 -0.75 4.18 3.68 1x11A1 ILE 475 HB -0.33 0.05 0.02 -0.04 1.89 1.59 1x11A1 ILE 475 HG12 -0.14 -0.08 -0.00 -0.04 1.49 1.22 1x11A1 ILE 475 HG13 -0.17 0.43 0.07 -0.04 1.21 1.50 1x11A1 ILE 475 HG23 -0.55 -0.00 -0.06 -0.04 0.93 0.27 1x11A1 ILE 475 HD13 -0.11 -0.03 -0.12 -0.04 0.88 0.58 1x11A1 GLY 476 H -0.27 0.46 -0.39 -0.55 8.43 7.69 1x11A1 GLY 476 HA2 -0.32 0.04 0.46 -0.51 4.01 3.68 1x11A1 GLY 476 HA3 -0.13 0.11 0.34 -0.51 4.01 3.82 1x11A1 GLN 477 H -0.12 0.50 -0.07 -0.55 8.47 8.24 1x11A1 GLN 477 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.90 1x11A1 GLN 477 HE22 0.00 0.01 -0.00 -0.04 7.69 7.66 1x11A1 GLN 477 HA -0.01 0.02 0.35 -0.75 4.36 3.97 1x11A1 GLN 477 HB2 -0.04 0.03 0.08 -0.04 2.15 2.18 1x11A1 GLN 477 HB3 -0.05 0.12 0.10 -0.04 2.02 2.15 1x11A1 GLN 477 HG2 -0.00 -0.05 -0.08 -0.04 2.40 2.23 1x11A1 GLN 477 HG3 0.00 -0.00 0.05 -0.04 2.39 2.40 1x11A1 ALA 478 H -0.14 0.46 -0.34 -0.55 8.40 7.83 1x11A1 ALA 478 HA -0.00 -0.08 0.35 -0.75 4.34 3.86 1x11A1 ALA 478 HB3 -0.12 0.08 0.07 -0.04 1.41 1.40 1x11A1 PHE 479 H -0.18 0.58 -0.17 -0.55 8.34 8.01 1x11A1 PHE 479 HA 0.02 0.02 0.28 -0.75 4.62 4.19 1x11A1 PHE 479 HB2 -0.01 0.21 0.17 -0.04 3.15 3.48 1x11A1 PHE 479 HB3 -0.02 -0.05 0.00 -0.04 3.06 2.95 1x11A1 PHE 479 HD2 -0.02 -0.08 -0.02 -0.04 7.28 7.13 1x11A1 PHE 479 HE2 -0.04 -0.07 -0.11 -0.04 7.38 7.12 1x11A1 PHE 479 HZ -0.02 -0.09 -0.31 -0.04 7.32 6.85 1x11A1 SER 480 H 0.14 0.42 -0.41 -0.55 8.46 8.06 1x11A1 SER 480 HA 0.18 0.00 0.41 -0.75 4.49 4.33 1x11A1 SER 480 HB2 0.06 0.18 0.23 -0.04 3.95 4.38 1x11A1 SER 480 HB3 0.08 -0.09 0.04 -0.04 3.93 3.92 1x11A1 VAL 481 H 0.08 0.61 0.08 -0.55 8.24 8.46 1x11A1 VAL 481 HA 0.06 0.02 0.50 -0.75 4.13 3.96 1x11A1 VAL 481 HB 0.04 -0.04 0.11 -0.04 2.12 2.18 1x11A1 VAL 481 HG13 0.03 0.05 0.06 -0.04 0.97 1.06 1x11A1 VAL 481 HG23 0.05 0.02 0.02 -0.04 0.95 0.99 1x11A1 ALA 482 H 0.12 0.63 -0.00 -0.55 8.40 8.60 1x11A1 ALA 482 HA 0.10 -0.01 0.37 -0.75 4.34 4.05 1x11A1 ALA 482 HB3 0.13 0.07 0.09 -0.04 1.41 1.66 1x11A1 TYR 483 H 0.23 0.43 -0.35 -0.55 8.29 8.05 1x11A1 TYR 483 HA 0.09 0.07 0.65 -0.75 4.56 4.61 1x11A1 TYR 483 HB2 0.02 0.09 0.12 -0.04 3.06 3.26 1x11A1 TYR 483 HB3 0.06 0.09 0.16 -0.04 2.98 3.24 1x11A1 TYR 483 HD2 0.01 0.01 0.02 -0.04 7.15 7.16 1x11A1 TYR 483 HE2 0.08 -0.01 -0.01 -0.04 6.85 6.87 1x11A1 GLN 484 H 0.08 0.55 0.02 -0.55 8.47 8.58 1x11A1 GLN 484 HE21 -0.02 -0.01 0.02 -0.04 6.97 6.92 1x11A1 GLN 484 HE22 0.02 -0.00 0.02 -0.04 7.69 7.68 1x11A1 GLN 484 HA -0.19 0.03 0.58 -0.75 4.36 4.02 1x11A1 GLN 484 HB2 0.02 0.12 0.26 -0.04 2.15 2.52 1x11A1 GLN 484 HB3 -0.02 -0.03 0.02 -0.04 2.02 1.95 1x11A1 GLN 484 HG2 0.03 0.05 0.08 -0.04 2.40 2.52 1x11A1 GLN 484 HG3 0.01 -0.04 0.04 -0.04 2.39 2.37 1x11A1 GLU 485 H 0.04 0.78 0.01 -0.55 8.60 8.88 1x11A1 GLU 485 HA 0.01 -0.02 0.29 -0.75 4.29 3.81 1x11A1 GLU 485 HB2 0.05 0.03 0.08 -0.04 2.09 2.21 1x11A1 GLU 485 HB3 0.09 0.10 0.11 -0.04 1.99 2.25 1x11A1 GLU 485 HG2 0.05 0.01 -0.13 -0.04 2.34 2.23 1x11A1 GLU 485 HG3 0.03 -0.05 0.01 -0.04 2.34 2.29 1x11A1 PHE 486 H 0.16 0.24 -0.64 -0.55 8.34 7.55 1x11A1 PHE 486 HA -0.01 -0.03 0.30 -0.75 4.62 4.12 1x11A1 PHE 486 HB2 0.06 0.14 0.21 -0.04 3.15 3.52 1x11A1 PHE 486 HB3 -0.03 0.15 0.22 -0.04 3.06 3.36 1x11A1 PHE 486 HD2 0.05 -0.01 -0.02 -0.04 7.28 7.26 1x11A1 PHE 486 HE2 0.06 -0.04 -0.01 -0.04 7.38 7.35 1x11A1 PHE 486 HZ 0.04 -0.03 -0.00 -0.04 7.32 7.28 1x11A1 LEU 487 H -0.09 0.50 -0.12 -0.55 8.37 8.11 1x11A1 LEU 487 HA -0.24 0.03 0.31 -0.75 4.35 3.70 1x11A1 LEU 487 HB2 -0.18 0.01 0.19 -0.04 1.64 1.62 1x11A1 LEU 487 HB3 -0.13 -0.04 0.05 -0.04 1.64 1.48 1x11A1 LEU 487 HG -0.38 0.10 0.12 -0.04 1.64 1.44 1x11A1 LEU 487 HD13 -0.58 -0.03 0.02 -0.04 0.93 0.30 1x11A1 LEU 487 HD23 0.01 -0.02 0.03 -0.04 0.89 0.86 1x11A1 ARG 488 H -0.10 0.60 -0.08 -0.55 8.46 8.33 1x11A1 ARG 488 HA -0.07 0.00 0.22 -0.75 4.34 3.74 1x11A1 ARG 488 HB2 -0.05 -0.07 0.03 -0.04 1.90 1.78 1x11A1 ARG 488 HB3 -0.04 0.06 0.02 -0.04 1.80 1.81 1x11A1 ARG 488 HG2 -0.03 0.04 -0.19 -0.04 1.67 1.44 1x11A1 ARG 488 HG3 -0.03 -0.06 0.01 -0.04 1.67 1.54 1x11A1 ARG 488 HD2 -0.01 0.01 -0.09 -0.04 3.22 3.09 1x11A1 ARG 488 HD3 -0.01 -0.06 -0.05 -0.04 3.22 3.06 1x11A1 ALA 489 H -0.09 0.51 -0.44 -0.55 8.40 7.82 1x11A1 ALA 489 HA -0.05 -0.03 0.49 -0.75 4.34 3.99 1x11A1 ALA 489 HB3 -0.07 -0.01 0.11 -0.04 1.41 1.40 1x11A1 ASN 490 H -0.23 0.38 -0.01 -0.55 8.53 8.12 1x11A1 ASN 490 HD21 -0.88 -0.00 0.05 -0.04 7.03 6.15 1x11A1 ASN 490 HD22 -0.21 -0.09 0.06 -0.04 7.74 7.46 1x11A1 ASN 490 HA -0.10 0.09 0.66 -0.75 4.76 4.65 1x11A1 ASN 490 HB2 -0.14 -0.06 0.21 -0.04 2.88 2.85 1x11A1 ASN 490 HB3 -0.13 -0.07 0.09 -0.04 2.79 2.64 1x11A1 GLY 491 H -0.09 0.43 -0.37 -0.55 8.43 7.86 1x11A1 GLY 491 HA2 -0.06 -0.04 0.35 -0.51 4.01 3.75 1x11A1 GLY 491 HA3 -0.06 -0.05 0.48 -0.51 4.01 3.87 1x11A1 ILE 492 H -0.10 0.50 0.21 -0.55 8.25 8.31 1x11A1 ILE 492 HA -0.11 0.09 0.24 -0.75 4.18 3.65 1x11A1 ILE 492 HB -0.04 0.19 -0.07 -0.04 1.89 1.93 1x11A1 ILE 492 HG12 0.00 -0.03 0.04 -0.04 1.49 1.47 1x11A1 ILE 492 HG13 -0.03 -0.00 0.06 -0.04 1.21 1.20 1x11A1 ILE 492 HG23 -0.02 -0.03 -0.11 -0.04 0.93 0.72 1x11A1 ILE 492 HD13 0.00 -0.01 -0.00 -0.04 0.88 0.82