============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 2 0.840 50.395 -7.996 21.091 -99.200 -91.000 HIS 7 0.900 57.975 6.861 27.365 -99.200 -91.000 TYR 8 0.840 66.158 10.055 21.238 -99.200 -91.000 TYR 10 0.840 61.416 12.587 19.290 -99.200 -91.000 TYR 21 0.840 68.760 -5.993 21.143 -99.200 -91.000 HIS 37 0.900 75.831 6.599 18.844 -99.200 -91.000 TYR 42 0.840 62.801 -5.796 30.038 -99.200 -91.000 TRP 61 1.040 58.743 -9.450 22.610 -99.200 -91.000 TRP6 61 1.020 57.476 -7.752 21.584 -99.200 -91.000 TYR 67 0.840 45.525 -6.742 23.465 -99.200 -91.000 TRP 72 1.040 61.687 4.610 29.675 -99.200 -91.000 TRP6 72 1.020 60.277 2.813 30.234 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oeyB1 ALA 351 HA 0.03 -0.08 0.28 -0.75 4.34 3.81 1oeyB1 ALA 351 HB3 -0.03 -0.01 0.06 -0.04 1.41 1.38 1oeyB1 TYR 352 H 0.31 0.09 0.19 -0.55 8.29 8.32 1oeyB1 TYR 352 HA 0.09 0.28 0.78 -0.75 4.56 4.96 1oeyB1 TYR 352 HB2 0.04 0.13 0.05 -0.04 3.06 3.23 1oeyB1 TYR 352 HB3 0.15 -0.05 -0.08 -0.04 2.98 2.96 1oeyB1 TYR 352 HD2 0.09 -0.01 -0.04 -0.04 7.15 7.15 1oeyB1 TYR 352 HE2 0.06 0.01 -0.02 -0.04 6.85 6.85 1oeyB1 THR 353 H 0.16 0.57 0.45 -0.55 8.28 8.91 1oeyB1 THR 353 HA 0.10 0.12 0.74 -0.75 4.39 4.59 1oeyB1 THR 353 HB 0.03 0.00 -0.00 -0.04 4.32 4.31 1oeyB1 THR 353 HG23 0.04 0.04 -0.10 -0.04 1.22 1.15 1oeyB1 LEU 354 H 0.05 0.28 0.11 -0.55 8.37 8.26 1oeyB1 LEU 354 HA -0.01 0.24 0.89 -0.75 4.35 4.72 1oeyB1 LEU 354 HB2 0.07 -0.05 -0.07 -0.04 1.64 1.55 1oeyB1 LEU 354 HB3 -0.01 0.02 0.04 -0.04 1.64 1.65 1oeyB1 LEU 354 HG -0.09 0.03 -0.14 -0.04 1.64 1.40 1oeyB1 LEU 354 HD13 -0.10 -0.00 -0.07 -0.04 0.93 0.71 1oeyB1 LEU 354 HD23 -0.02 -0.00 -0.09 -0.04 0.89 0.73 1oeyB1 LYS 355 H -0.13 0.70 0.29 -0.55 8.42 8.72 1oeyB1 LYS 355 HA -0.15 0.30 1.05 -0.75 4.32 4.77 1oeyB1 LYS 355 HB2 -0.12 -0.02 -0.06 -0.04 1.87 1.62 1oeyB1 LYS 355 HB3 -0.24 -0.05 0.08 -0.04 1.79 1.54 1oeyB1 LYS 355 HG2 -0.60 -0.06 -0.15 -0.04 1.46 0.62 1oeyB1 LYS 355 HG3 -0.33 0.13 -0.07 -0.04 1.46 1.15 1oeyB1 LYS 355 HD2 -0.05 -0.02 -0.11 -0.04 1.69 1.47 1oeyB1 LYS 355 HD3 -0.07 0.00 -0.09 -0.04 1.68 1.48 1oeyB1 LYS 355 HE2 -0.07 -0.01 -0.08 -0.04 2.99 2.79 1oeyB1 LYS 355 HE3 -0.08 -0.01 -0.07 -0.04 2.99 2.79 1oeyB1 VAL 356 H -0.21 0.68 0.28 -0.55 8.24 8.44 1oeyB1 VAL 356 HA -0.36 0.23 0.96 -0.75 4.13 4.21 1oeyB1 VAL 356 HB -0.13 -0.04 0.07 -0.04 2.12 1.99 1oeyB1 VAL 356 HG13 -0.10 -0.01 -0.31 -0.04 0.97 0.51 1oeyB1 VAL 356 HG23 -0.12 0.01 -0.28 -0.04 0.95 0.52 1oeyB1 HIS 357 H -0.55 0.72 0.33 -0.55 8.41 8.36 1oeyB1 HIS 357 HA -0.15 0.07 0.80 -0.75 4.63 4.59 1oeyB1 HIS 357 HB2 -0.71 -0.03 0.28 -0.04 3.26 2.76 1oeyB1 HIS 357 HB3 -0.10 0.09 0.03 -0.04 3.20 3.17 1oeyB1 HIS 357 HD2 -1.60 0.00 -0.06 -0.04 6.97 5.27 1oeyB1 HIS 357 HE1 -0.11 -0.02 -0.09 -0.04 7.75 7.49 1oeyB1 TYR 358 H 0.01 0.55 0.08 -0.55 8.29 8.38 1oeyB1 TYR 358 HA -0.04 0.27 0.73 -0.75 4.56 4.76 1oeyB1 TYR 358 HB2 -0.20 -0.02 0.03 -0.04 3.06 2.82 1oeyB1 TYR 358 HB3 -0.49 0.16 0.21 -0.04 2.98 2.82 1oeyB1 TYR 358 HD2 -0.41 0.09 0.02 -0.04 7.15 6.80 1oeyB1 TYR 358 HE2 0.01 0.03 -0.01 -0.04 6.85 6.85 1oeyB1 LYS 359 H -1.43 0.10 0.16 -0.55 8.42 6.70 1oeyB1 LYS 359 HA -0.21 0.10 0.56 -0.75 4.32 4.02 1oeyB1 LYS 359 HB2 -0.28 -0.03 0.09 -0.04 1.87 1.61 1oeyB1 LYS 359 HB3 -0.13 0.00 0.06 -0.04 1.79 1.68 1oeyB1 LYS 359 HG2 -0.32 0.02 0.05 -0.04 1.46 1.16 1oeyB1 LYS 359 HG3 -1.12 -0.01 0.08 -0.04 1.46 0.37 1oeyB1 LYS 359 HD2 -0.17 0.02 0.03 -0.04 1.69 1.53 1oeyB1 LYS 359 HD3 -0.10 -0.01 0.02 -0.04 1.68 1.55 1oeyB1 LYS 359 HE2 -0.13 -0.00 0.02 -0.04 2.99 2.84 1oeyB1 LYS 359 HE3 -0.07 0.01 0.02 -0.04 2.99 2.91 1oeyB1 TYR 360 H -0.42 0.04 0.00 -0.55 8.29 7.35 1oeyB1 TYR 360 HA 0.02 0.18 0.60 -0.75 4.56 4.60 1oeyB1 TYR 360 HB2 0.04 0.03 0.11 -0.04 3.06 3.19 1oeyB1 TYR 360 HB3 0.02 0.01 0.03 -0.04 2.98 3.00 1oeyB1 TYR 360 HD2 0.05 0.05 -0.19 -0.04 7.15 7.02 1oeyB1 TYR 360 HE2 0.13 0.03 -0.06 -0.04 6.85 6.92 1oeyB1 THR 361 H 0.20 0.15 0.14 -0.55 8.28 8.22 1oeyB1 THR 361 HA 0.05 0.30 0.91 -0.75 4.39 4.90 1oeyB1 THR 361 HB 0.12 -0.04 0.10 -0.04 4.32 4.46 1oeyB1 THR 361 HG23 0.03 0.01 -0.16 -0.04 1.22 1.05 1oeyB1 VAL 362 H -0.04 0.59 0.40 -0.55 8.24 8.64 1oeyB1 VAL 362 HA 0.07 0.17 0.84 -0.75 4.13 4.45 1oeyB1 VAL 362 HB 0.04 0.05 0.10 -0.04 2.12 2.27 1oeyB1 VAL 362 HG13 0.20 0.01 -0.20 -0.04 0.97 0.94 1oeyB1 VAL 362 HG23 -0.04 0.01 -0.04 -0.04 0.95 0.84 1oeyB1 VAL 363 H 0.01 0.28 0.11 -0.55 8.24 8.10 1oeyB1 VAL 363 HA -0.04 0.41 0.89 -0.75 4.13 4.63 1oeyB1 VAL 363 HB 0.00 -0.02 0.08 -0.04 2.12 2.13 1oeyB1 VAL 363 HG13 -0.00 0.03 -0.02 -0.04 0.97 0.93 1oeyB1 VAL 363 HG23 -0.02 -0.02 -0.18 -0.04 0.95 0.68 1oeyB1 LYS 365 HA 0.05 0.09 0.41 -0.75 4.32 4.12 1oeyB1 LYS 365 HB2 0.03 0.03 0.06 -0.04 1.87 1.95 1oeyB1 LYS 365 HB3 0.02 -0.01 0.10 -0.04 1.79 1.85 1oeyB1 LYS 365 HG2 0.01 -0.02 0.12 -0.04 1.46 1.54 1oeyB1 LYS 365 HG3 0.02 -0.03 -0.02 -0.04 1.46 1.39 1oeyB1 LYS 365 HD2 0.01 0.02 0.00 -0.04 1.69 1.68 1oeyB1 LYS 365 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 1oeyB1 LYS 365 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 1oeyB1 LYS 365 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1oeyB1 THR 366 H 0.10 0.59 0.15 -0.55 8.28 8.57 1oeyB1 THR 366 HA 0.05 0.12 0.62 -0.75 4.39 4.43 1oeyB1 THR 366 HB 0.11 0.07 -0.23 -0.04 4.32 4.23 1oeyB1 THR 366 HG23 0.25 -0.04 -0.54 -0.04 1.22 0.86 1oeyB1 GLN 367 H 0.01 0.16 0.11 -0.55 8.47 8.20 1oeyB1 GLN 367 HA -0.13 0.20 0.87 -0.75 4.36 4.54 1oeyB1 GLN 367 HB2 -0.11 -0.06 0.06 -0.04 2.15 2.00 1oeyB1 GLN 367 HB3 -0.17 0.07 0.05 -0.04 2.02 1.94 1oeyB1 GLN 367 HG2 -0.05 0.07 -0.04 -0.04 2.40 2.34 1oeyB1 GLN 367 HG3 -0.03 -0.04 -0.14 -0.04 2.39 2.14 1oeyB1 GLN 367 HE21 -0.03 -0.03 -0.02 -0.04 6.97 6.85 1oeyB1 GLN 367 HE22 -0.03 0.03 -0.05 -0.04 7.69 7.60 1oeyB1 PRO 368 HA -1.58 0.04 0.49 -0.51 4.44 2.88 1oeyB1 PRO 368 HB2 -0.88 0.05 -0.04 -0.04 2.28 1.37 1oeyB1 PRO 368 HB3 -1.51 0.04 0.04 -0.04 2.02 0.55 1oeyB1 PRO 368 HG2 -0.61 0.03 0.09 -0.04 2.03 1.50 1oeyB1 PRO 368 HG3 -1.34 0.07 0.07 -0.04 2.03 0.78 1oeyB1 PRO 368 HD2 -0.38 0.08 0.23 -0.04 3.68 3.57 1oeyB1 PRO 368 HD3 -0.60 0.18 0.20 -0.04 3.65 3.40 1oeyB1 GLY 369 H -3.88 0.14 0.13 -0.55 8.43 4.28 1oeyB1 GLY 369 HA2 -1.32 0.01 0.30 -0.51 4.01 2.49 1oeyB1 GLY 369 HA3 -0.67 0.14 0.57 -0.51 4.01 3.54 1oeyB1 LEU 370 H -0.46 0.14 -0.22 -0.55 8.37 7.28 1oeyB1 LEU 370 HA -0.04 0.06 0.24 -0.75 4.35 3.85 1oeyB1 LEU 370 HB2 0.28 -0.01 -0.00 -0.04 1.64 1.86 1oeyB1 LEU 370 HB3 0.10 -0.03 -0.03 -0.04 1.64 1.64 1oeyB1 LEU 370 HG -0.14 0.07 -0.14 -0.04 1.64 1.39 1oeyB1 LEU 370 HD13 0.04 -0.00 -0.00 -0.04 0.93 0.93 1oeyB1 LEU 370 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.76 1oeyB1 PRO 371 HA 0.16 0.17 0.53 -0.51 4.44 4.79 1oeyB1 PRO 371 HB2 0.07 -0.22 0.03 -0.04 2.28 2.12 1oeyB1 PRO 371 HB3 0.08 0.07 0.16 -0.04 2.02 2.30 1oeyB1 PRO 371 HG2 0.03 0.03 0.10 -0.04 2.03 2.15 1oeyB1 PRO 371 HG3 0.03 0.12 0.12 -0.04 2.03 2.26 1oeyB1 PRO 371 HD2 0.04 0.05 0.19 -0.04 3.68 3.91 1oeyB1 PRO 371 HD3 0.01 0.21 0.19 -0.04 3.65 4.02 1oeyB1 TYR 372 H 0.24 0.24 0.18 -0.55 8.29 8.40 1oeyB1 TYR 372 HA 0.03 0.11 0.37 -0.75 4.56 4.31 1oeyB1 TYR 372 HB2 0.02 0.22 -0.07 -0.04 3.06 3.19 1oeyB1 TYR 372 HB3 0.03 -0.09 0.02 -0.04 2.98 2.90 1oeyB1 TYR 372 HD2 0.00 -0.01 -0.18 -0.04 7.15 6.93 1oeyB1 TYR 372 HE2 0.01 0.04 -0.13 -0.04 6.85 6.73 1oeyB1 SER 373 H 0.12 0.04 -0.34 -0.55 8.46 7.74 1oeyB1 SER 373 HA -0.11 0.09 0.33 -0.75 4.49 4.04 1oeyB1 SER 373 HB2 0.07 -0.00 0.06 -0.04 3.95 4.03 1oeyB1 SER 373 HB3 0.04 -0.04 0.05 -0.04 3.93 3.94 1oeyB1 GLN 374 H 0.01 0.21 -0.19 -0.55 8.47 7.97 1oeyB1 GLN 374 HA -0.03 0.08 0.46 -0.75 4.36 4.12 1oeyB1 GLN 374 HB2 0.03 0.06 -0.01 -0.04 2.15 2.20 1oeyB1 GLN 374 HB3 0.01 0.03 0.06 -0.04 2.02 2.07 1oeyB1 GLN 374 HG2 0.00 -0.01 -0.04 -0.04 2.40 2.31 1oeyB1 GLN 374 HG3 0.02 -0.08 0.05 -0.04 2.39 2.34 1oeyB1 GLN 374 HE21 -0.01 0.02 0.01 -0.04 6.97 6.96 1oeyB1 GLN 374 HE22 0.01 -0.05 0.02 -0.04 7.69 7.63 1oeyB1 VAL 375 H -0.01 0.35 -0.26 -0.55 8.24 7.77 1oeyB1 VAL 375 HA 0.01 0.09 0.44 -0.75 4.13 3.92 1oeyB1 VAL 375 HB -0.08 0.00 0.05 -0.04 2.12 2.05 1oeyB1 VAL 375 HG13 -0.10 -0.00 -0.18 -0.04 0.97 0.65 1oeyB1 VAL 375 HG23 0.17 0.04 -0.17 -0.04 0.95 0.94 1oeyB1 ARG 376 H -0.27 0.52 -0.05 -0.55 8.46 8.11 1oeyB1 ARG 376 HA -0.18 0.01 0.34 -0.75 4.34 3.75 1oeyB1 ARG 376 HB2 -0.48 0.18 0.14 -0.04 1.90 1.70 1oeyB1 ARG 376 HB3 -0.23 -0.04 -0.11 -0.04 1.80 1.39 1oeyB1 ARG 376 HG2 -0.23 0.06 0.08 -0.04 1.67 1.54 1oeyB1 ARG 376 HG3 -0.90 -0.06 0.02 -0.04 1.67 0.69 1oeyB1 ARG 376 HD2 -0.40 -0.12 -0.03 -0.04 3.22 2.64 1oeyB1 ARG 376 HD3 -0.16 -0.04 0.00 -0.04 3.22 2.98 1oeyB1 ASP 377 H -0.10 0.14 -0.72 -0.55 8.40 7.18 1oeyB1 ASP 377 HA -0.06 0.00 0.29 -0.75 4.63 4.10 1oeyB1 ASP 377 HB2 -0.05 0.13 0.16 -0.04 2.71 2.91 1oeyB1 ASP 377 HB3 -0.03 0.02 0.12 -0.04 2.70 2.77 1oeyB1 VAL 379 HA -0.06 -0.07 0.26 -0.75 4.13 3.51 1oeyB1 VAL 379 HB -0.09 0.08 -0.02 -0.04 2.12 2.06 1oeyB1 VAL 379 HG13 -0.10 -0.03 -0.23 -0.04 0.97 0.58 1oeyB1 VAL 379 HG23 -0.07 0.05 -0.06 -0.04 0.95 0.82 1oeyB1 SER 380 H -0.07 0.62 -0.58 -0.55 8.46 7.88 1oeyB1 SER 380 HA -0.08 -0.04 0.42 -0.75 4.49 4.04 1oeyB1 SER 380 HB2 -0.07 0.07 0.08 -0.04 3.95 3.99 1oeyB1 SER 380 HB3 -0.05 0.07 0.12 -0.04 3.93 4.02 1oeyB1 LYS 381 H -0.04 0.52 0.28 -0.55 8.42 8.63 1oeyB1 LYS 381 HA -0.02 0.02 0.43 -0.75 4.32 4.00 1oeyB1 LYS 381 HB2 -0.02 0.20 0.16 -0.04 1.87 2.16 1oeyB1 LYS 381 HB3 -0.02 0.01 -0.01 -0.04 1.79 1.73 1oeyB1 LYS 381 HG2 -0.01 -0.02 0.04 -0.04 1.46 1.43 1oeyB1 LYS 381 HG3 -0.01 -0.05 0.03 -0.04 1.46 1.39 1oeyB1 LYS 381 HD2 -0.01 0.03 -0.09 -0.04 1.69 1.58 1oeyB1 LYS 381 HD3 -0.01 -0.05 -0.03 -0.04 1.68 1.56 1oeyB1 LYS 381 HE2 -0.01 0.08 -0.02 -0.04 2.99 2.99 1oeyB1 LYS 381 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1oeyB1 LYS 382 H -0.03 0.17 -0.26 -0.55 8.42 7.75 1oeyB1 LYS 382 HA 0.00 0.06 0.36 -0.75 4.32 3.98 1oeyB1 LYS 382 HB2 -0.01 0.01 0.04 -0.04 1.87 1.86 1oeyB1 LYS 382 HB3 -0.03 0.11 0.09 -0.04 1.79 1.91 1oeyB1 LYS 382 HG2 -0.00 -0.02 -0.06 -0.04 1.46 1.34 1oeyB1 LYS 382 HG3 0.03 -0.01 -0.16 -0.04 1.46 1.28 1oeyB1 LYS 382 HD2 0.02 -0.01 0.05 -0.04 1.69 1.71 1oeyB1 LYS 382 HD3 0.01 0.02 -0.02 -0.04 1.68 1.64 1oeyB1 LYS 382 HE2 0.02 0.07 0.00 -0.04 2.99 3.04 1oeyB1 LYS 382 HE3 0.04 -0.05 0.02 -0.04 2.99 2.95 1oeyB1 LEU 383 H -0.06 0.50 -0.12 -0.55 8.37 8.14 1oeyB1 LEU 383 HA 0.04 0.09 0.50 -0.75 4.35 4.23 1oeyB1 LEU 383 HB2 -0.20 0.06 0.02 -0.04 1.64 1.47 1oeyB1 LEU 383 HB3 -0.35 -0.07 0.05 -0.04 1.64 1.22 1oeyB1 LEU 383 HG -0.13 0.08 -0.01 -0.04 1.64 1.54 1oeyB1 LEU 383 HD13 -0.40 -0.02 -0.10 -0.04 0.93 0.37 1oeyB1 LEU 383 HD23 -0.17 -0.01 -0.08 -0.04 0.89 0.59 1oeyB1 GLU 384 H -0.02 0.18 -0.66 -0.55 8.60 7.56 1oeyB1 GLU 384 HA -0.01 0.06 0.28 -0.75 4.29 3.87 1oeyB1 GLU 384 HB2 0.03 0.09 0.05 -0.04 2.09 2.22 1oeyB1 GLU 384 HB3 0.02 -0.11 0.16 -0.04 1.99 2.02 1oeyB1 GLU 384 HG2 0.01 0.10 0.01 -0.04 2.34 2.42 1oeyB1 GLU 384 HG3 0.03 0.10 -0.30 -0.04 2.34 2.12 1oeyB1 LEU 385 H -0.06 0.34 -0.09 -0.55 8.37 8.01 1oeyB1 LEU 385 HA 0.00 0.12 0.88 -0.75 4.35 4.60 1oeyB1 LEU 385 HB2 -0.12 -0.02 -0.10 -0.04 1.64 1.36 1oeyB1 LEU 385 HB3 -0.02 -0.02 -0.14 -0.04 1.64 1.42 1oeyB1 LEU 385 HG -0.18 0.17 -0.37 -0.04 1.64 1.22 1oeyB1 LEU 385 HD13 -0.64 -0.00 -0.08 -0.04 0.93 0.16 1oeyB1 LEU 385 HD23 0.02 0.00 -0.02 -0.04 0.89 0.86 1oeyB1 ARG 386 H 0.06 0.11 0.08 -0.55 8.46 8.15 1oeyB1 ARG 386 HA -0.01 0.10 0.37 -0.75 4.34 4.05 1oeyB1 ARG 386 HB2 0.08 0.01 0.12 -0.04 1.90 2.06 1oeyB1 ARG 386 HB3 -0.03 -0.10 0.04 -0.04 1.80 1.66 1oeyB1 ARG 386 HG2 0.01 0.00 0.03 -0.04 1.67 1.67 1oeyB1 ARG 386 HG3 0.02 0.06 -0.01 -0.04 1.67 1.71 1oeyB1 ARG 386 HD2 0.05 0.06 0.02 -0.04 3.22 3.30 1oeyB1 ARG 386 HD3 0.09 -0.02 0.03 -0.04 3.22 3.28 1oeyB1 LEU 387 H -0.04 0.15 0.15 -0.55 8.37 8.08 1oeyB1 LEU 387 HA -0.06 0.18 0.27 -0.75 4.35 3.98 1oeyB1 LEU 387 HB2 -0.04 -0.07 0.13 -0.04 1.64 1.61 1oeyB1 LEU 387 HB3 -0.05 0.03 -0.04 -0.04 1.64 1.54 1oeyB1 LEU 387 HG -0.04 0.02 0.04 -0.04 1.64 1.61 1oeyB1 LEU 387 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.83 1oeyB1 LEU 387 HD23 -0.07 0.02 -0.08 -0.04 0.89 0.71 1oeyB1 GLU 388 H -0.15 -0.00 -0.44 -0.55 8.60 7.46 1oeyB1 GLU 388 HA -0.12 0.09 0.33 -0.75 4.29 3.84 1oeyB1 GLU 388 HB2 -0.73 -0.01 -0.04 -0.04 2.09 1.26 1oeyB1 GLU 388 HB3 -0.34 0.04 -0.01 -0.04 1.99 1.63 1oeyB1 GLU 388 HG2 -0.13 0.03 -0.01 -0.04 2.34 2.19 1oeyB1 GLU 388 HG3 -0.11 0.00 -0.02 -0.04 2.34 2.17 1oeyB1 HIS 389 H -0.19 0.30 -0.22 -0.55 8.41 7.75 1oeyB1 HIS 389 HA 0.02 0.18 0.79 -0.75 4.63 4.86 1oeyB1 HIS 389 HB2 0.01 0.02 0.04 -0.04 3.26 3.29 1oeyB1 HIS 389 HB3 0.03 0.05 0.14 -0.04 3.20 3.38 1oeyB1 HIS 389 HD2 0.01 -0.03 0.00 -0.04 6.97 6.91 1oeyB1 HIS 389 HE1 0.02 0.00 -0.06 -0.04 7.75 7.67 1oeyB1 THR 390 H -0.02 0.26 -0.58 -0.55 8.28 7.39 1oeyB1 THR 390 HA -0.03 0.11 0.64 -0.75 4.39 4.36 1oeyB1 THR 390 HB -0.05 0.10 0.15 -0.04 4.32 4.49 1oeyB1 THR 390 HG23 -0.08 0.02 -0.04 -0.04 1.22 1.08 1oeyB1 LYS 391 H 0.07 0.33 -0.41 -0.55 8.42 7.85 1oeyB1 LYS 391 HA 0.09 0.10 0.69 -0.75 4.32 4.44 1oeyB1 LYS 391 HB2 0.08 0.05 0.02 -0.04 1.87 1.97 1oeyB1 LYS 391 HB3 0.09 0.00 0.15 -0.04 1.79 1.99 1oeyB1 LYS 391 HG2 0.07 -0.03 -0.12 -0.04 1.46 1.34 1oeyB1 LYS 391 HG3 0.08 0.04 -0.03 -0.04 1.46 1.51 1oeyB1 LYS 391 HD2 0.05 -0.01 0.01 -0.04 1.69 1.71 1oeyB1 LYS 391 HD3 0.06 0.01 0.01 -0.04 1.68 1.73 1oeyB1 LYS 391 HE2 0.04 0.01 -0.03 -0.04 2.99 2.96 1oeyB1 LYS 391 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94 1oeyB1 LEU 392 H 0.13 0.15 0.21 -0.55 8.37 8.33 1oeyB1 LEU 392 HA 0.12 0.45 0.88 -0.75 4.35 5.04 1oeyB1 LEU 392 HB2 0.15 -0.06 0.02 -0.04 1.64 1.70 1oeyB1 LEU 392 HB3 0.10 -0.03 0.02 -0.04 1.64 1.69 1oeyB1 LEU 392 HG 0.03 0.06 -0.35 -0.04 1.64 1.33 1oeyB1 LEU 392 HD13 -0.06 -0.00 -0.13 -0.04 0.93 0.69 1oeyB1 LEU 392 HD23 0.01 0.02 -0.29 -0.04 0.89 0.58 1oeyB1 SER 393 H 0.21 0.30 0.36 -0.55 8.46 8.79 1oeyB1 SER 393 HA 0.16 0.07 0.75 -0.75 4.49 4.71 1oeyB1 SER 393 HB2 0.14 -0.02 -0.06 -0.04 3.95 3.97 1oeyB1 SER 393 HB3 -0.01 0.04 -0.09 -0.04 3.93 3.83 1oeyB1 TYR 394 H 0.03 0.56 0.29 -0.55 8.29 8.63 1oeyB1 TYR 394 HA 0.41 0.24 0.92 -0.75 4.56 5.37 1oeyB1 TYR 394 HB2 0.10 0.08 0.17 -0.04 3.06 3.36 1oeyB1 TYR 394 HB3 0.04 -0.04 -0.05 -0.04 2.98 2.90 1oeyB1 TYR 394 HD2 0.02 0.00 -0.20 -0.04 7.15 6.93 1oeyB1 TYR 394 HE2 -0.00 0.02 -0.10 -0.04 6.85 6.73 1oeyB1 ARG 395 H 0.42 0.30 0.12 -0.55 8.46 8.76 1oeyB1 ARG 395 HA -0.17 0.21 0.79 -0.75 4.34 4.42 1oeyB1 ARG 395 HB2 -0.45 -0.06 -0.19 -0.04 1.90 1.16 1oeyB1 ARG 395 HB3 0.18 -0.03 0.07 -0.04 1.80 1.98 1oeyB1 ARG 395 HG2 -0.09 0.16 -0.24 -0.04 1.67 1.46 1oeyB1 ARG 395 HG3 -0.24 -0.01 -0.27 -0.04 1.67 1.11 1oeyB1 ARG 395 HD2 0.08 -0.07 -0.15 -0.04 3.22 3.05 1oeyB1 ARG 395 HD3 -0.01 0.16 0.00 -0.04 3.22 3.33 1oeyB1 PRO 396 HA 0.17 0.12 0.63 -0.51 4.44 4.85 1oeyB1 PRO 396 HB2 0.05 -0.21 0.03 -0.04 2.28 2.11 1oeyB1 PRO 396 HB3 0.16 0.08 0.08 -0.04 2.02 2.29 1oeyB1 PRO 396 HG2 -0.05 -0.01 -0.02 -0.04 2.03 1.92 1oeyB1 PRO 396 HG3 -0.05 0.05 0.00 -0.04 2.03 1.98 1oeyB1 PRO 396 HD2 -0.15 0.23 0.13 -0.04 3.68 3.85 1oeyB1 PRO 396 HD3 -0.38 0.13 -0.02 -0.04 3.65 3.34 1oeyB1 ARG 397 H 0.08 0.20 0.20 -0.55 8.46 8.39 1oeyB1 ARG 397 HA 0.05 0.17 0.63 -0.75 4.34 4.44 1oeyB1 ARG 397 HB2 0.06 0.07 0.17 -0.04 1.90 2.15 1oeyB1 ARG 397 HB3 0.05 -0.02 0.04 -0.04 1.80 1.83 1oeyB1 ARG 397 HG2 0.03 -0.02 0.08 -0.04 1.67 1.72 1oeyB1 ARG 397 HG3 0.04 0.01 0.10 -0.04 1.67 1.78 1oeyB1 ARG 397 HD2 0.03 0.05 0.04 -0.04 3.22 3.30 1oeyB1 ARG 397 HD3 0.03 -0.01 0.00 -0.04 3.22 3.19 1oeyB1 ASP 398 H 0.04 -0.01 -0.30 -0.55 8.40 7.59 1oeyB1 ASP 398 HA 0.02 0.09 0.48 -0.75 4.63 4.46 1oeyB1 ASP 398 HB2 0.02 0.00 -0.04 -0.04 2.71 2.65 1oeyB1 ASP 398 HB3 0.01 -0.01 0.07 -0.04 2.70 2.74 1oeyB1 SER 399 H -0.00 0.47 -0.50 -0.55 8.46 7.88 1oeyB1 SER 399 HA -0.02 0.08 0.47 -0.75 4.49 4.27 1oeyB1 SER 399 HB2 -0.05 -0.26 0.18 -0.04 3.95 3.77 1oeyB1 SER 399 HB3 -0.03 0.14 -0.13 -0.04 3.93 3.86 1oeyB1 ASN 400 H -0.06 0.02 0.16 -0.55 8.53 8.10 1oeyB1 ASN 400 HA -0.07 0.28 0.90 -0.75 4.76 5.11 1oeyB1 ASN 400 HB2 -0.06 -0.03 -0.02 -0.04 2.88 2.73 1oeyB1 ASN 400 HB3 -0.06 0.01 0.09 -0.04 2.79 2.79 1oeyB1 ASN 400 HD21 -0.02 0.01 -0.20 -0.04 7.03 6.79 1oeyB1 ASN 400 HD22 -0.02 0.27 -0.47 -0.04 7.74 7.47 1oeyB1 GLU 401 H -0.10 -0.03 0.10 -0.55 8.60 8.02 1oeyB1 GLU 401 HA -0.16 0.11 0.66 -0.75 4.29 4.15 1oeyB1 GLU 401 HB2 -0.10 -0.02 0.07 -0.04 2.09 1.99 1oeyB1 GLU 401 HB3 -0.11 0.10 0.03 -0.04 1.99 1.97 1oeyB1 GLU 401 HG2 -0.08 0.04 -0.01 -0.04 2.34 2.24 1oeyB1 GLU 401 HG3 -0.07 -0.12 0.01 -0.04 2.34 2.12 1oeyB1 LEU 402 H -0.23 0.07 0.14 -0.55 8.37 7.80 1oeyB1 LEU 402 HA -0.32 0.26 0.55 -0.75 4.35 4.08 1oeyB1 LEU 402 HB2 -0.22 -0.07 0.04 -0.04 1.64 1.36 1oeyB1 LEU 402 HB3 -0.22 0.01 -0.11 -0.04 1.64 1.29 1oeyB1 LEU 402 HG -0.51 -0.01 -0.01 -0.04 1.64 1.06 1oeyB1 LEU 402 HD13 -0.39 -0.01 -0.10 -0.04 0.93 0.40 1oeyB1 LEU 402 HD23 -1.11 0.01 -0.27 -0.04 0.89 -0.52 1oeyB1 VAL 403 H -0.36 0.66 0.36 -0.55 8.24 8.35 1oeyB1 VAL 403 HA -0.18 0.16 0.86 -0.75 4.13 4.22 1oeyB1 VAL 403 HB -0.97 -0.05 0.09 -0.04 2.12 1.14 1oeyB1 VAL 403 HG13 -0.13 0.04 -0.03 -0.04 0.97 0.81 1oeyB1 VAL 403 HG23 -0.27 0.03 -0.10 -0.04 0.95 0.56 1oeyB1 PRO 404 HA 0.03 0.17 0.61 -0.51 4.44 4.74 1oeyB1 PRO 404 HB2 -0.01 -0.07 -0.00 -0.04 2.28 2.16 1oeyB1 PRO 404 HB3 0.01 0.08 0.11 -0.04 2.02 2.17 1oeyB1 PRO 404 HG2 -0.03 0.00 0.07 -0.04 2.03 2.04 1oeyB1 PRO 404 HG3 -0.02 0.07 0.06 -0.04 2.03 2.09 1oeyB1 PRO 404 HD2 -0.06 0.06 0.20 -0.04 3.68 3.84 1oeyB1 PRO 404 HD3 -0.08 0.21 0.23 -0.04 3.65 3.97 1oeyB1 LEU 405 H 0.12 0.60 0.29 -0.55 8.37 8.84 1oeyB1 LEU 405 HA 0.17 0.05 0.75 -0.75 4.35 4.57 1oeyB1 LEU 405 HB2 0.21 0.05 -0.24 -0.04 1.64 1.61 1oeyB1 LEU 405 HB3 0.38 -0.02 -0.12 -0.04 1.64 1.84 1oeyB1 LEU 405 HG 0.14 0.01 -0.19 -0.04 1.64 1.56 1oeyB1 LEU 405 HD13 0.13 -0.00 -0.12 -0.04 0.93 0.90 1oeyB1 LEU 405 HD23 -0.02 0.00 -0.02 -0.04 0.89 0.80 1oeyB1 SER 406 H -0.10 0.21 0.17 -0.55 8.46 8.20 1oeyB1 SER 406 HA -1.21 0.19 0.53 -0.75 4.49 3.25 1oeyB1 SER 406 HB2 -0.26 -0.09 0.15 -0.04 3.95 3.71 1oeyB1 SER 406 HB3 -0.20 0.21 -0.22 -0.04 3.93 3.68 1oeyB1 GLU 407 H -0.38 0.20 0.14 -0.55 8.60 8.03 1oeyB1 GLU 407 HA -0.01 0.01 0.55 -0.75 4.29 4.09 1oeyB1 GLU 407 HB2 -0.04 0.02 0.17 -0.04 2.09 2.20 1oeyB1 GLU 407 HB3 -0.05 -0.01 0.16 -0.04 1.99 2.05 1oeyB1 GLU 407 HG2 0.01 0.06 -0.05 -0.04 2.34 2.32 1oeyB1 GLU 407 HG3 0.05 -0.05 0.10 -0.04 2.34 2.40 1oeyB1 ASP 408 H -0.08 0.06 -0.08 -0.55 8.40 7.76 1oeyB1 ASP 408 HA -0.00 0.11 0.25 -0.75 4.63 4.23 1oeyB1 ASP 408 HB2 -0.03 -0.04 0.03 -0.04 2.71 2.63 1oeyB1 ASP 408 HB3 -0.00 0.07 -0.04 -0.04 2.70 2.68 1oeyB1 SER 409 H -0.04 -0.00 -0.54 -0.55 8.46 7.33 1oeyB1 SER 409 HA 0.06 0.16 0.53 -0.75 4.49 4.48 1oeyB1 SER 409 HB2 0.02 -0.18 0.10 -0.04 3.95 3.85 1oeyB1 SER 409 HB3 0.15 -0.00 0.20 -0.04 3.93 4.24 1oeyB1 LYS 411 HA 0.31 -0.03 0.34 -0.75 4.32 4.19 1oeyB1 LYS 411 HB2 0.09 0.02 0.09 -0.04 1.87 2.03 1oeyB1 LYS 411 HB3 0.07 0.00 -0.06 -0.04 1.79 1.76 1oeyB1 LYS 411 HG2 0.09 -0.02 -0.09 -0.04 1.46 1.40 1oeyB1 LYS 411 HG3 0.08 0.01 0.05 -0.04 1.46 1.56 1oeyB1 LYS 411 HD2 0.03 0.00 0.00 -0.04 1.69 1.69 1oeyB1 LYS 411 HD3 0.04 0.00 -0.03 -0.04 1.68 1.65 1oeyB1 LYS 411 HE2 0.04 -0.00 -0.05 -0.04 2.99 2.94 1oeyB1 LYS 411 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 1oeyB1 ASP 412 H 0.02 0.30 -0.52 -0.55 8.40 7.65 1oeyB1 ASP 412 HA 0.04 0.03 0.54 -0.75 4.63 4.48 1oeyB1 ASP 412 HB2 0.06 -0.01 0.11 -0.04 2.71 2.83 1oeyB1 ASP 412 HB3 0.05 0.14 0.18 -0.04 2.70 3.03 1oeyB1 ALA 413 H -0.38 0.59 0.14 -0.55 8.40 8.19 1oeyB1 ALA 413 HA -1.06 0.04 0.40 -0.75 4.34 2.96 1oeyB1 ALA 413 HB3 -0.89 0.01 -0.05 -0.04 1.41 0.43 1oeyB1 TRP 414 H -0.10 0.19 -0.41 -0.55 7.97 7.10 1oeyB1 TRP 414 HA -0.03 0.01 0.37 -0.75 4.62 4.22 1oeyB1 TRP 414 HB2 -0.04 0.25 0.09 -0.04 3.23 3.49 1oeyB1 TRP 414 HB3 -0.02 -0.03 -0.01 -0.04 3.23 3.13 1oeyB1 TRP 414 HD1 -0.04 0.10 -0.01 -0.04 7.22 7.23 1oeyB1 TRP 414 HE1 -0.03 0.47 -0.20 -0.04 10.20 10.40 1oeyB1 TRP 414 HE3 0.01 0.05 0.02 -0.04 7.59 7.64 1oeyB1 TRP 414 HZ2 -0.04 0.08 -0.05 -0.04 7.44 7.39 1oeyB1 TRP 414 HZ3 0.03 0.04 -0.12 -0.04 7.13 7.04 1oeyB1 TRP 414 HH2 -0.03 0.10 -0.12 -0.04 7.19 7.10 1oeyB1 GLY 415 H 0.12 0.32 -0.28 -0.55 8.43 8.05 1oeyB1 GLY 415 HA2 0.13 0.01 0.51 -0.51 4.01 4.14 1oeyB1 GLY 415 HA3 0.09 0.02 0.36 -0.51 4.01 3.96 1oeyB1 GLN 416 H 0.04 0.44 -0.60 -0.55 8.47 7.81 1oeyB1 GLN 416 HA 0.09 0.11 0.76 -0.75 4.36 4.57 1oeyB1 GLN 416 HB2 0.08 0.09 0.11 -0.04 2.15 2.40 1oeyB1 GLN 416 HB3 0.14 -0.04 0.23 -0.04 2.02 2.31 1oeyB1 GLN 416 HG2 0.04 0.22 0.04 -0.04 2.40 2.65 1oeyB1 GLN 416 HG3 0.33 -0.10 -0.09 -0.04 2.39 2.49 1oeyB1 GLN 416 HE21 0.10 -0.05 -0.06 -0.04 6.97 6.91 1oeyB1 GLN 416 HE22 0.10 0.30 -0.07 -0.04 7.69 7.99 1oeyB1 VAL 417 H 0.15 0.29 -0.31 -0.55 8.24 7.82 1oeyB1 VAL 417 HA 0.12 0.10 0.43 -0.75 4.13 4.02 1oeyB1 VAL 417 HB 0.20 0.08 0.07 -0.04 2.12 2.42 1oeyB1 VAL 417 HG13 0.11 -0.05 -0.32 -0.04 0.97 0.67 1oeyB1 VAL 417 HG23 0.44 0.01 -0.08 -0.04 0.95 1.28 1oeyB1 LYS 418 H 0.05 0.41 0.29 -0.55 8.42 8.61 1oeyB1 LYS 418 HA 0.01 0.15 0.64 -0.75 4.32 4.36 1oeyB1 LYS 418 HB2 0.04 0.08 0.24 -0.04 1.87 2.18 1oeyB1 LYS 418 HB3 0.01 -0.07 0.15 -0.04 1.79 1.83 1oeyB1 LYS 418 HG2 0.04 0.05 0.04 -0.04 1.46 1.56 1oeyB1 LYS 418 HG3 0.05 -0.01 0.06 -0.04 1.46 1.52 1oeyB1 LYS 418 HD2 -0.00 -0.02 -0.05 -0.04 1.69 1.58 1oeyB1 LYS 418 HD3 0.01 0.00 0.03 -0.04 1.68 1.68 1oeyB1 LYS 418 HE2 0.04 0.01 0.02 -0.04 2.99 3.02 1oeyB1 LYS 418 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.93 1oeyB1 ASN 419 H -0.02 0.18 0.05 -0.55 8.53 8.19 1oeyB1 ASN 419 HA -0.26 0.22 0.88 -0.75 4.76 4.84 1oeyB1 ASN 419 HB2 -0.07 -0.00 -0.03 -0.04 2.88 2.74 1oeyB1 ASN 419 HB3 -0.04 0.00 0.19 -0.04 2.79 2.90 1oeyB1 ASN 419 HD21 -0.10 -0.02 0.01 -0.04 7.03 6.88 1oeyB1 ASN 419 HD22 -0.10 0.01 0.01 -0.04 7.74 7.62 1oeyB1 TYR 420 H -0.34 0.24 -0.16 -0.55 8.29 7.48 1oeyB1 TYR 420 HA -0.44 0.01 0.24 -0.75 4.56 3.62 1oeyB1 TYR 420 HB2 -0.17 0.15 -0.09 -0.04 3.06 2.90 1oeyB1 TYR 420 HB3 -0.44 0.10 0.16 -0.04 2.98 2.76 1oeyB1 TYR 420 HD2 -0.45 0.01 -0.06 -0.04 7.15 6.60 1oeyB1 TYR 420 HE2 -0.08 -0.02 -0.02 -0.04 6.85 6.68 1oeyB1 CYS 421 H 0.05 -0.03 -0.46 -0.55 8.50 7.51 1oeyB1 CYS 421 HA 0.12 0.30 0.88 -0.75 4.58 5.14 1oeyB1 CYS 421 HB2 0.04 0.14 -0.13 -0.04 2.97 2.98 1oeyB1 CYS 421 HB3 0.02 -0.16 -0.00 -0.04 2.97 2.79 1oeyB1 LEU 422 H 0.12 0.55 0.27 -0.55 8.37 8.76 1oeyB1 LEU 422 HA 0.02 0.15 0.90 -0.75 4.35 4.66 1oeyB1 LEU 422 HB2 0.01 -0.02 -0.01 -0.04 1.64 1.59 1oeyB1 LEU 422 HB3 -0.07 -0.00 0.12 -0.04 1.64 1.65 1oeyB1 LEU 422 HG -0.26 -0.01 -0.38 -0.04 1.64 0.95 1oeyB1 LEU 422 HD13 -0.16 0.01 -0.08 -0.04 0.93 0.67 1oeyB1 LEU 422 HD23 -1.11 -0.03 -0.20 -0.04 0.89 -0.49 1oeyB1 THR 423 H -0.01 0.22 0.16 -0.55 8.28 8.11 1oeyB1 THR 423 HA -0.29 0.26 0.99 -0.75 4.39 4.59 1oeyB1 THR 423 HB -0.03 -0.01 0.16 -0.04 4.32 4.40 1oeyB1 THR 423 HG23 -0.86 0.00 -0.07 -0.04 1.22 0.26 1oeyB1 LEU 424 H -0.41 0.77 0.47 -0.55 8.37 8.65 1oeyB1 LEU 424 HA 0.20 0.27 1.00 -0.75 4.35 5.07 1oeyB1 LEU 424 HB2 -0.11 -0.04 -0.03 -0.04 1.64 1.42 1oeyB1 LEU 424 HB3 0.05 -0.05 0.10 -0.04 1.64 1.70 1oeyB1 LEU 424 HG -0.15 -0.02 -0.41 -0.04 1.64 1.02 1oeyB1 LEU 424 HD13 -0.12 -0.02 -0.17 -0.04 0.93 0.59 1oeyB1 LEU 424 HD23 -0.03 0.02 -0.16 -0.04 0.89 0.69 1oeyB1 TRP 425 H 0.42 0.49 0.35 -0.55 7.97 8.68 1oeyB1 TRP 425 HA 0.08 0.19 1.01 -0.75 4.62 5.15 1oeyB1 TRP 425 HB2 0.05 -0.06 0.04 -0.04 3.23 3.21 1oeyB1 TRP 425 HB3 0.06 0.06 -0.05 -0.04 3.23 3.26 1oeyB1 TRP 425 HD1 0.07 0.07 -0.01 -0.04 7.22 7.31 1oeyB1 TRP 425 HE1 0.02 -0.02 -0.05 -0.04 10.20 10.11 1oeyB1 TRP 425 HE3 0.05 0.11 -0.22 -0.04 7.59 7.50 1oeyB1 TRP 425 HZ2 0.12 -0.01 -0.08 -0.04 7.44 7.43 1oeyB1 TRP 425 HZ3 0.07 -0.01 -0.09 -0.04 7.13 7.05 1oeyB1 TRP 425 HH2 0.08 0.02 -0.07 -0.04 7.19 7.18 1oeyB1 CYS 426 H 0.16 0.68 0.16 -0.55 8.50 8.95 1oeyB1 CYS 426 HA 0.12 0.27 0.82 -0.75 4.58 5.03 1oeyB1 CYS 426 HB2 0.01 -0.05 -0.17 -0.04 2.97 2.72 1oeyB1 CYS 426 HB3 0.16 -0.05 0.03 -0.04 2.97 3.06 1oeyB1 GLU 427 H 0.13 0.45 0.13 -0.55 8.60 8.77 1oeyB1 GLU 427 HA 0.14 0.19 0.43 -0.75 4.29 4.29 1oeyB1 GLU 427 HB2 0.10 0.08 0.09 -0.04 2.09 2.31 1oeyB1 GLU 427 HB3 0.08 -0.04 0.05 -0.04 1.99 2.05 1oeyB1 GLU 427 HG2 0.08 0.02 -0.10 -0.04 2.34 2.29 1oeyB1 GLU 427 HG3 0.10 0.05 -0.20 -0.04 2.34 2.25