============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TRP 11 1.040 8.894 22.652 -18.179 -99.200 -91.000 TRP6 11 1.020 9.145 24.738 -19.282 -99.200 -91.000 PHE 21 1.000 8.297 24.586 -9.647 -99.200 -91.000 PHE 24 1.000 7.334 28.708 -16.789 -99.200 -91.000 PHE 25 1.000 6.478 24.467 -14.183 -99.200 -91.000 HIS 40 0.900 12.283 31.171 2.517 -99.200 -91.000 TYR 47 0.840 9.895 19.134 4.002 -99.200 -91.000 PHE 59 1.000 10.228 15.545 -4.352 -99.200 -91.000 TRP 61 1.040 3.538 18.449 -4.102 -99.200 -91.000 TRP6 61 1.020 3.448 20.270 -5.623 -99.200 -91.000 PHE 64 1.000 4.192 20.074 -11.629 -99.200 -91.000 PHE 66 1.000 8.883 18.696 -8.125 -99.200 -91.000 HIS 83 0.900 5.443 12.401 -14.733 -99.200 -91.000 HIS 84 0.900 -1.054 14.580 -19.655 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dedA1 ASP 341 HA -0.24 -0.13 0.18 -0.75 4.63 3.68 3dedA1 ASP 341 HB2 -1.54 0.05 0.04 -0.04 2.71 1.22 3dedA1 ASP 341 HB3 -0.99 0.03 0.04 -0.04 2.70 1.74 3dedA1 GLU 342 H -0.08 0.05 0.06 -0.55 8.60 8.09 3dedA1 GLU 342 HA -0.03 0.18 0.80 -0.75 4.29 4.49 3dedA1 GLU 342 HB2 -0.01 -0.01 0.20 -0.04 2.09 2.23 3dedA1 GLU 342 HB3 0.01 -0.05 0.30 -0.04 1.99 2.21 3dedA1 GLU 342 HG2 0.02 -0.09 0.17 -0.04 2.34 2.40 3dedA1 GLU 342 HG3 0.01 0.08 0.12 -0.04 2.34 2.50 3dedA1 ILE 343 H -0.09 0.64 -0.50 -0.55 8.25 7.75 3dedA1 VAL 344 H 0.25 0.50 0.31 -0.55 8.24 8.74 3dedA1 VAL 344 HA 0.17 0.19 0.96 -0.75 4.13 4.70 3dedA1 VAL 344 HB 0.05 -0.06 0.06 -0.04 2.12 2.13 3dedA1 VAL 344 HG13 -0.01 0.03 -0.01 -0.04 0.97 0.94 3dedA1 VAL 344 HG23 0.06 0.01 -0.16 -0.04 0.95 0.82 3dedA1 GLN 345 H -0.26 0.16 0.16 -0.55 8.47 7.99 3dedA1 GLN 345 HA -0.77 0.18 0.74 -0.75 4.36 3.76 3dedA1 GLN 345 HB2 -2.29 -0.03 0.02 -0.04 2.15 -0.18 3dedA1 GLN 345 HB3 -0.66 -0.04 0.09 -0.04 2.02 1.37 3dedA1 GLN 345 HG2 -0.62 0.15 -0.06 -0.04 2.40 1.83 3dedA1 GLN 345 HG3 -1.66 0.11 -0.19 -0.04 2.39 0.61 3dedA1 GLN 345 HE21 -0.00 -0.07 0.04 -0.04 6.97 6.90 3dedA1 GLN 345 HE22 -0.30 0.41 0.16 -0.04 7.69 7.92 3dedA1 ARG 346 H -0.30 0.84 0.33 -0.55 8.46 8.78 3dedA1 ARG 346 HA -0.12 0.12 0.66 -0.75 4.34 4.25 3dedA1 ARG 346 HB2 -0.11 -0.05 0.02 -0.04 1.90 1.73 3dedA1 ARG 346 HB3 -0.07 -0.13 0.13 -0.04 1.80 1.70 3dedA1 ARG 346 HG2 -0.04 0.02 -0.04 -0.04 1.67 1.57 3dedA1 ARG 346 HG3 -0.05 0.08 -0.07 -0.04 1.67 1.58 3dedA1 ARG 346 HD2 0.01 0.02 -0.11 -0.04 3.22 3.10 3dedA1 ARG 346 HD3 -0.01 -0.03 -0.13 -0.04 3.22 3.01 3dedA1 GLU 347 H -0.08 0.14 0.16 -0.55 8.60 8.27 3dedA1 GLU 347 HA -0.09 0.14 0.39 -0.75 4.29 3.97 3dedA1 GLU 347 HB2 -0.05 0.02 0.15 -0.04 2.09 2.18 3dedA1 GLU 347 HB3 -0.05 -0.04 0.14 -0.04 1.99 2.00 3dedA1 GLU 347 HG2 -0.04 0.02 -0.08 -0.04 2.34 2.19 3dedA1 GLU 347 HG3 -0.04 0.03 0.07 -0.04 2.34 2.36 3dedA1 ASP 348 H -0.08 0.02 -0.18 -0.55 8.40 7.62 3dedA1 ASP 348 HA -0.06 0.20 0.58 -0.75 4.63 4.60 3dedA1 ASP 348 HB2 -0.04 0.06 0.15 -0.04 2.71 2.83 3dedA1 ASP 348 HB3 -0.04 -0.01 0.06 -0.04 2.70 2.67 3dedA1 GLY 349 H -0.16 0.44 -0.57 -0.55 8.43 7.60 3dedA1 GLY 349 HA2 -0.22 0.06 0.30 -0.51 4.01 3.64 3dedA1 GLY 349 HA3 -0.11 0.12 0.57 -0.51 4.01 4.08 3dedA1 SER 350 H -0.12 -0.08 -0.41 -0.55 8.46 7.30 3dedA1 SER 350 HA 0.03 0.17 0.79 -0.75 4.49 4.73 3dedA1 SER 350 HB2 0.03 0.12 0.03 -0.04 3.95 4.09 3dedA1 SER 350 HB3 -0.05 0.00 0.02 -0.04 3.93 3.86 3dedA1 TRP 351 H 0.29 0.81 0.41 -0.55 7.97 8.93 3dedA1 TRP 351 HA 0.07 0.22 1.02 -0.75 4.62 5.17 3dedA1 TRP 351 HB2 0.20 -0.02 0.09 -0.04 3.23 3.46 3dedA1 TRP 351 HB3 0.18 -0.01 -0.18 -0.04 3.23 3.18 3dedA1 TRP 351 HD1 0.15 -0.02 -0.02 -0.04 7.22 7.29 3dedA1 TRP 351 HE1 0.27 0.02 -0.02 -0.04 10.20 10.43 3dedA1 TRP 351 HE3 0.04 -0.07 -0.56 -0.04 7.59 6.97 3dedA1 TRP 351 HZ2 0.15 0.01 -0.04 -0.04 7.44 7.53 3dedA1 TRP 351 HZ3 -0.01 0.12 -0.14 -0.04 7.13 7.06 3dedA1 TRP 351 HH2 0.28 0.01 -0.03 -0.04 7.19 7.41 3dedA1 LEU 352 H 0.19 0.65 0.34 -0.55 8.37 9.01 3dedA1 LEU 352 HA 0.15 0.24 1.01 -0.75 4.35 4.99 3dedA1 LEU 352 HB2 0.09 -0.00 0.21 -0.04 1.64 1.90 3dedA1 LEU 352 HB3 0.08 -0.01 0.01 -0.04 1.64 1.68 3dedA1 LEU 352 HG 0.06 -0.06 -0.10 -0.04 1.64 1.51 3dedA1 LEU 352 HD13 0.03 -0.00 -0.04 -0.04 0.93 0.87 3dedA1 LEU 352 HD23 0.06 0.01 -0.08 -0.04 0.89 0.85 3dedA1 VAL 353 H 0.16 0.77 0.36 -0.55 8.24 8.97 3dedA1 VAL 353 HA 0.14 0.25 1.04 -0.75 4.13 4.81 3dedA1 VAL 353 HB 0.22 -0.02 -0.00 -0.04 2.12 2.28 3dedA1 VAL 353 HG13 0.23 0.05 -0.15 -0.04 0.97 1.05 3dedA1 VAL 353 HG23 0.32 0.01 -0.30 -0.04 0.95 0.94 3dedA1 ASP 354 H 0.07 0.49 0.32 -0.55 8.40 8.74 3dedA1 ASP 354 HA 0.05 0.00 0.61 -0.75 4.63 4.54 3dedA1 ASP 354 HB2 0.04 0.00 0.26 -0.04 2.71 2.97 3dedA1 ASP 354 HB3 0.04 -0.03 0.20 -0.04 2.70 2.87 3dedA1 GLY 355 H 0.04 0.44 0.01 -0.55 8.43 8.37 3dedA1 GLY 355 HA2 0.02 0.01 0.14 -0.51 4.01 3.67 3dedA1 GLY 355 HA3 0.02 0.37 0.25 -0.51 4.01 4.14 3dedA1 VAL 357 HA 0.03 0.00 0.35 -0.75 4.13 3.76 3dedA1 VAL 357 HB 0.06 0.00 0.11 -0.04 2.12 2.25 3dedA1 VAL 357 HG13 0.13 0.07 -0.16 -0.04 0.97 0.97 3dedA1 VAL 357 HG23 0.09 0.04 -0.02 -0.04 0.95 1.01 3dedA1 SER 358 H 0.03 0.09 0.20 -0.55 8.46 8.23 3dedA1 SER 358 HA 0.02 0.36 0.90 -0.75 4.49 5.02 3dedA1 SER 358 HB2 0.03 0.09 0.26 -0.04 3.95 4.29 3dedA1 SER 358 HB3 0.02 0.08 0.21 -0.04 3.93 4.19 3dedA1 LEU 359 H 0.01 0.54 0.13 -0.55 8.37 8.50 3dedA1 LEU 359 HA 0.02 0.10 0.34 -0.75 4.35 4.05 3dedA1 LEU 359 HB2 -0.05 0.07 -0.02 -0.04 1.64 1.60 3dedA1 LEU 359 HB3 -0.07 0.01 -0.05 -0.04 1.64 1.49 3dedA1 LEU 359 HG -0.13 -0.07 -0.56 -0.04 1.64 0.85 3dedA1 LEU 359 HD13 -0.23 0.05 -0.24 -0.04 0.93 0.47 3dedA1 LEU 359 HD23 -0.32 0.02 -0.24 -0.04 0.89 0.30 3dedA1 ASP 360 H 0.05 0.10 -0.13 -0.55 8.40 7.87 3dedA1 ASP 360 HA 0.06 0.15 0.45 -0.75 4.63 4.54 3dedA1 ASP 360 HB2 0.04 -0.07 0.11 -0.04 2.71 2.74 3dedA1 ASP 360 HB3 0.04 0.07 -0.05 -0.04 2.70 2.71 3dedA1 ARG 361 H 0.07 0.05 -0.23 -0.55 8.46 7.79 3dedA1 ARG 361 HA 0.05 0.10 0.38 -0.75 4.34 4.12 3dedA1 ARG 361 HB2 0.05 -0.03 0.13 -0.04 1.90 2.00 3dedA1 ARG 361 HB3 0.02 0.08 0.03 -0.04 1.80 1.88 3dedA1 ARG 361 HG2 0.02 0.06 0.01 -0.04 1.67 1.72 3dedA1 ARG 361 HG3 0.03 -0.08 0.04 -0.04 1.67 1.62 3dedA1 ARG 361 HD2 0.01 0.03 0.02 -0.04 3.22 3.24 3dedA1 ARG 361 HD3 0.01 -0.07 0.06 -0.04 3.22 3.18 3dedA1 PHE 362 H 0.23 0.47 -0.20 -0.55 8.34 8.28 3dedA1 PHE 362 HA 0.11 0.04 0.40 -0.75 4.62 4.42 3dedA1 PHE 362 HB2 0.05 0.04 -0.02 -0.04 3.15 3.18 3dedA1 PHE 362 HB3 0.04 0.03 0.06 -0.04 3.06 3.14 3dedA1 PHE 362 HD2 0.10 0.01 -0.21 -0.04 7.28 7.13 3dedA1 PHE 362 HE2 -0.01 0.01 -0.12 -0.04 7.38 7.22 3dedA1 PHE 362 HZ -0.20 0.01 -0.10 -0.04 7.32 6.99 3dedA1 ARG 363 H 0.26 0.55 -0.21 -0.55 8.46 8.51 3dedA1 ARG 363 HA 0.21 0.00 0.40 -0.75 4.34 4.20 3dedA1 ARG 363 HB2 0.13 0.08 0.14 -0.04 1.90 2.21 3dedA1 ARG 363 HB3 0.12 0.15 -0.03 -0.04 1.80 2.00 3dedA1 ARG 363 HG2 0.24 -0.02 -0.08 -0.04 1.67 1.77 3dedA1 ARG 363 HG3 0.22 -0.05 -0.01 -0.04 1.67 1.80 3dedA1 ARG 363 HD2 0.10 0.10 -0.24 -0.04 3.22 3.14 3dedA1 ARG 363 HD3 0.09 0.00 -0.15 -0.04 3.22 3.13 3dedA1 GLU 364 H 0.08 0.68 -0.02 -0.55 8.60 8.79 3dedA1 GLU 364 HA 0.02 0.01 0.49 -0.75 4.29 4.06 3dedA1 GLU 364 HB2 0.05 0.04 0.19 -0.04 2.09 2.33 3dedA1 GLU 364 HB3 0.02 -0.01 -0.08 -0.04 1.99 1.87 3dedA1 GLU 364 HG2 0.02 -0.03 0.03 -0.04 2.34 2.32 3dedA1 GLU 364 HG3 0.04 0.12 0.02 -0.04 2.34 2.48 3dedA1 PHE 365 H 0.04 0.58 -0.22 -0.55 8.34 8.20 3dedA1 PHE 365 HA -0.26 0.02 0.39 -0.75 4.62 4.02 3dedA1 PHE 365 HB2 -0.31 0.01 0.12 -0.04 3.15 2.93 3dedA1 PHE 365 HB3 -0.65 0.05 0.13 -0.04 3.06 2.55 3dedA1 PHE 365 HD2 -1.39 -0.00 -0.08 -0.04 7.28 5.77 3dedA1 PHE 365 HE2 -1.28 -0.02 -0.04 -0.04 7.38 6.00 3dedA1 PHE 365 HZ -0.22 -0.03 -0.02 -0.04 7.32 7.01 3dedA1 PHE 366 H -0.10 0.50 -0.10 -0.55 8.34 8.08 3dedA1 PHE 366 HA -0.29 0.13 0.67 -0.75 4.62 4.38 3dedA1 PHE 366 HB2 -0.27 0.03 0.03 -0.04 3.15 2.90 3dedA1 PHE 366 HB3 0.06 -0.03 0.09 -0.04 3.06 3.14 3dedA1 PHE 366 HD2 -0.72 0.09 -0.01 -0.04 7.28 6.60 3dedA1 PHE 366 HE2 -0.64 -0.03 -0.08 -0.04 7.38 6.58 3dedA1 PHE 366 HZ -1.05 -0.05 -0.12 -0.04 7.32 6.06 3dedA1 GLU 367 H -0.08 0.26 -0.74 -0.55 8.60 7.48 3dedA1 GLU 367 HA 0.01 0.09 0.31 -0.75 4.29 3.94 3dedA1 GLU 367 HB2 -0.03 0.01 -0.10 -0.04 2.09 1.92 3dedA1 GLU 367 HB3 0.01 -0.09 0.17 -0.04 1.99 2.03 3dedA1 GLU 367 HG2 -0.02 -0.05 0.06 -0.04 2.34 2.27 3dedA1 GLU 367 HG3 -0.09 0.23 0.04 -0.04 2.34 2.48 3dedA1 LEU 368 H 0.11 0.51 0.01 -0.55 8.37 8.45 3dedA1 LEU 368 HA 0.13 0.11 0.70 -0.75 4.35 4.54 3dedA1 LEU 368 HB2 0.22 -0.07 0.03 -0.04 1.64 1.78 3dedA1 LEU 368 HB3 0.27 -0.02 -0.04 -0.04 1.64 1.80 3dedA1 LEU 368 HG 0.20 0.04 -0.29 -0.04 1.64 1.55 3dedA1 LEU 368 HD13 0.15 -0.02 -0.11 -0.04 0.93 0.91 3dedA1 LEU 368 HD23 0.25 0.02 -0.05 -0.04 0.89 1.06 3dedA1 GLU 369 H 0.10 0.09 0.18 -0.55 8.60 8.42 3dedA1 GLU 369 HA 0.08 0.19 0.76 -0.75 4.29 4.56 3dedA1 GLU 369 HB2 0.06 -0.02 0.05 -0.04 2.09 2.13 3dedA1 GLU 369 HB3 0.05 -0.02 0.05 -0.04 1.99 2.04 3dedA1 GLU 369 HG2 0.05 0.05 -0.24 -0.04 2.34 2.16 3dedA1 GLU 369 HG3 0.05 0.07 -0.01 -0.04 2.34 2.41 3dedA1 ALA 370 H 0.16 -0.00 0.03 -0.55 8.40 8.04 3dedA1 ALA 370 HA 0.14 0.16 0.60 -0.75 4.34 4.48 3dedA1 ALA 370 HB3 0.21 0.01 0.03 -0.04 1.41 1.62 3dedA1 PRO 371 HA 0.02 0.04 0.49 -0.51 4.44 4.48 3dedA1 PRO 371 HB2 -0.01 -0.05 -0.01 -0.04 2.28 2.17 3dedA1 PRO 371 HB3 -0.05 -0.02 -0.00 -0.04 2.02 1.91 3dedA1 PRO 371 HG2 0.02 0.00 0.05 -0.04 2.03 2.07 3dedA1 PRO 371 HG3 0.03 0.10 0.02 -0.04 2.03 2.13 3dedA1 PRO 371 HD2 0.11 0.04 0.19 -0.04 3.68 3.98 3dedA1 PRO 371 HD3 0.09 0.27 0.26 -0.04 3.65 4.22 3dedA1 LEU 372 H -0.25 0.05 0.07 -0.55 8.37 7.69 3dedA1 LEU 372 HA -1.51 0.16 0.42 -0.75 4.35 2.67 3dedA1 LEU 372 HB2 -0.52 -0.09 0.04 -0.04 1.64 1.03 3dedA1 LEU 372 HB3 -0.81 0.10 0.02 -0.04 1.64 0.91 3dedA1 LEU 372 HG -1.72 0.05 -0.03 -0.04 1.64 -0.09 3dedA1 LEU 372 HD13 -0.17 0.01 -0.08 -0.04 0.93 0.66 3dedA1 LEU 372 HD23 -0.88 -0.00 -0.07 -0.04 0.89 -0.10 3dedA1 PRO 373 HA -0.22 -0.00 0.42 -0.51 4.44 4.13 3dedA1 PRO 373 HB2 -0.31 0.06 0.06 -0.04 2.28 2.05 3dedA1 PRO 373 HB3 -0.11 0.06 0.07 -0.04 2.02 2.00 3dedA1 PRO 373 HG2 -0.33 0.07 0.03 -0.04 2.03 1.76 3dedA1 PRO 373 HG3 -0.25 0.05 0.08 -0.04 2.03 1.86 3dedA1 PRO 373 HD2 -1.09 0.09 0.14 -0.04 3.68 2.79 3dedA1 PRO 373 HD3 -2.48 0.15 0.14 -0.04 3.65 1.42 3dedA1 GLY 374 H -0.35 0.13 0.14 -0.55 8.43 7.80 3dedA1 GLY 374 HA2 -0.85 0.00 0.33 -0.51 4.01 2.98 3dedA1 GLY 374 HA3 -1.74 0.18 0.33 -0.51 4.01 2.27 3dedA1 GLU 375 H -0.39 0.57 -0.70 -0.55 8.60 7.53 3dedA1 GLU 375 HA -0.29 0.03 0.37 -0.75 4.29 3.65 3dedA1 GLU 375 HB2 -0.28 0.00 -0.04 -0.04 2.09 1.73 3dedA1 GLU 375 HB3 -0.20 0.03 0.01 -0.04 1.99 1.80 3dedA1 GLU 375 HG2 -0.11 0.02 -0.19 -0.04 2.34 2.02 3dedA1 GLU 375 HG3 -0.17 0.10 0.02 -0.04 2.34 2.24 3dedA1 ALA 376 H -0.16 0.15 -0.19 -0.55 8.40 7.65 3dedA1 ALA 376 HA -0.06 0.08 0.24 -0.75 4.34 3.84 3dedA1 ALA 376 HB3 -0.04 0.01 0.03 -0.04 1.41 1.36 3dedA1 GLY 377 H -0.16 0.15 -0.53 -0.55 8.43 7.35 3dedA1 GLY 377 HA2 -0.05 0.05 0.32 -0.51 4.01 3.82 3dedA1 GLY 377 HA3 -0.09 0.01 0.25 -0.51 4.01 3.67 3dedA1 GLY 378 H -0.15 0.48 -0.18 -0.55 8.43 8.04 3dedA1 GLY 378 HA2 -0.09 0.06 0.29 -0.51 4.01 3.77 3dedA1 GLY 378 HA3 -0.04 0.12 0.42 -0.51 4.01 4.00 3dedA1 ASN 379 H -0.16 0.11 -0.21 -0.55 8.53 7.73 3dedA1 ASN 379 HA -0.06 0.17 0.66 -0.75 4.76 4.78 3dedA1 ASN 379 HB2 -0.10 0.01 -0.04 -0.04 2.88 2.71 3dedA1 ASN 379 HB3 -0.05 -0.01 0.09 -0.04 2.79 2.79 3dedA1 ASN 379 HD21 -0.02 0.02 -0.04 -0.04 7.03 6.95 3dedA1 ASN 379 HD22 -0.03 -0.02 -0.05 -0.04 7.74 7.60 3dedA1 ILE 380 H -0.45 0.16 -0.23 -0.55 8.25 7.18 3dedA1 ILE 380 HA -0.29 0.17 0.91 -0.75 4.18 4.23 3dedA1 ILE 380 HB -0.33 -0.03 -0.18 -0.04 1.89 1.30 3dedA1 ILE 380 HG12 -0.17 0.13 -0.32 -0.04 1.49 1.08 3dedA1 ILE 380 HG13 -0.26 -0.17 -0.44 -0.04 1.21 0.31 3dedA1 ILE 380 HG23 -0.23 -0.01 -0.28 -0.04 0.93 0.36 3dedA1 ILE 380 HD13 -0.43 -0.01 -0.23 -0.04 0.88 0.16 3dedA1 HIS 381 H -0.12 0.07 0.20 -0.55 8.41 8.01 3dedA1 HIS 381 HA -0.07 0.19 0.93 -0.75 4.63 4.93 3dedA1 HIS 381 HB2 -0.04 0.04 -0.01 -0.04 3.26 3.21 3dedA1 HIS 381 HB3 -0.03 -0.05 0.10 -0.04 3.20 3.17 3dedA1 HIS 381 HD2 -0.04 -0.04 -0.07 -0.04 6.97 6.78 3dedA1 HIS 381 HE1 -0.03 0.06 -0.11 -0.04 7.75 7.63 3dedA1 THR 382 H -0.07 0.08 0.21 -0.55 8.28 7.96 3dedA1 THR 382 HA -0.02 0.23 1.10 -0.75 4.39 4.95 3dedA1 THR 382 HB -0.01 0.36 0.25 -0.04 4.32 4.87 3dedA1 THR 382 HG23 0.02 -0.02 -0.21 -0.04 1.22 0.97 3dedA1 LEU 383 H -0.06 0.69 0.26 -0.55 8.37 8.71 3dedA1 LEU 383 HA -0.27 -0.02 0.46 -0.75 4.35 3.77 3dedA1 LEU 383 HB2 -0.15 -0.01 -0.02 -0.04 1.64 1.41 3dedA1 LEU 383 HB3 -0.04 0.13 -0.07 -0.04 1.64 1.62 3dedA1 LEU 383 HG -0.07 0.00 -0.21 -0.04 1.64 1.32 3dedA1 LEU 383 HD13 -0.59 -0.02 -0.04 -0.04 0.93 0.24 3dedA1 LEU 383 HD23 0.13 0.01 -0.19 -0.04 0.89 0.80 3dedA1 ALA 384 H -0.04 0.69 0.01 -0.55 8.40 8.52 3dedA1 ALA 384 HA -0.02 0.05 0.37 -0.75 4.34 3.98 3dedA1 ALA 384 HB3 -0.01 -0.04 0.14 -0.04 1.41 1.47 3dedA1 GLY 385 H -0.06 -0.00 -0.30 -0.55 8.43 7.52 3dedA1 GLY 385 HA2 -0.04 0.08 0.40 -0.51 4.01 3.95 3dedA1 GLY 385 HA3 -0.08 -0.14 0.29 -0.51 4.01 3.57 3dedA1 VAL 386 H -0.16 0.28 -0.29 -0.55 8.24 7.52 3dedA1 VAL 386 HA -0.18 0.06 0.39 -0.75 4.13 3.64 3dedA1 VAL 386 HB -0.30 0.20 0.11 -0.04 2.12 2.09 3dedA1 VAL 386 HG13 -0.40 0.01 0.04 -0.04 0.97 0.58 3dedA1 VAL 386 HG23 -0.37 0.02 -0.06 -0.04 0.95 0.49 3dedA1 LEU 388 HA -0.02 0.18 0.26 -0.75 4.35 4.02 3dedA1 LEU 388 HB2 -0.01 -0.02 0.04 -0.04 1.64 1.61 3dedA1 LEU 388 HB3 -0.01 -0.09 -0.13 -0.04 1.64 1.37 3dedA1 LEU 388 HG -0.01 0.17 0.07 -0.04 1.64 1.84 3dedA1 LEU 388 HD13 -0.01 -0.05 -0.00 -0.04 0.93 0.83 3dedA1 LEU 388 HD23 -0.00 0.00 0.07 -0.04 0.89 0.92 3dedA1 TYR 389 H 0.04 0.68 -0.53 -0.55 8.29 7.93 3dedA1 TYR 389 HA -0.11 -0.03 0.46 -0.75 4.56 4.12 3dedA1 TYR 389 HB2 -0.14 -0.01 0.04 -0.04 3.06 2.91 3dedA1 TYR 389 HB3 -0.20 0.10 0.10 -0.04 2.98 2.94 3dedA1 TYR 389 HD2 -0.19 0.05 -0.16 -0.04 7.15 6.81 3dedA1 TYR 389 HE2 -0.13 -0.04 -0.07 -0.04 6.85 6.56 3dedA1 GLN 390 H -0.09 0.65 0.19 -0.55 8.47 8.67 3dedA1 GLN 390 HA -0.38 0.02 0.43 -0.75 4.36 3.68 3dedA1 GLN 390 HB2 -0.54 0.03 0.09 -0.04 2.15 1.69 3dedA1 GLN 390 HB3 -0.53 0.02 0.00 -0.04 2.02 1.48 3dedA1 GLN 390 HG2 -2.57 -0.05 -0.05 -0.04 2.40 -0.31 3dedA1 GLN 390 HG3 -0.68 0.01 -0.12 -0.04 2.39 1.56 3dedA1 GLN 390 HE21 -0.16 -0.04 0.04 -0.04 6.97 6.77 3dedA1 GLN 390 HE22 -0.25 0.01 0.04 -0.04 7.69 7.45 3dedA1 LEU 391 H -0.09 0.17 -0.15 -0.55 8.37 7.75 3dedA1 LEU 391 HA -0.06 0.18 0.72 -0.75 4.35 4.43 3dedA1 LEU 391 HB2 0.02 0.12 -0.04 -0.04 1.64 1.70 3dedA1 LEU 391 HB3 0.03 -0.08 0.06 -0.04 1.64 1.61 3dedA1 LEU 391 HG 0.08 -0.06 -0.28 -0.04 1.64 1.33 3dedA1 LEU 391 HD13 0.19 -0.00 -0.21 -0.04 0.93 0.86 3dedA1 LEU 391 HD23 0.13 0.02 -0.17 -0.04 0.89 0.82 3dedA1 GLY 392 H -0.09 0.42 -0.23 -0.55 8.43 7.98 3dedA1 GLY 392 HA2 -0.07 0.01 0.31 -0.51 4.01 3.75 3dedA1 GLY 392 HA3 -0.05 0.09 0.73 -0.51 4.01 4.27 3dedA1 ARG 393 H -0.03 0.07 0.09 -0.55 8.46 8.04 3dedA1 ARG 393 HA -0.02 0.10 0.29 -0.75 4.34 3.95 3dedA1 ARG 393 HB2 -0.01 -0.04 0.06 -0.04 1.90 1.87 3dedA1 ARG 393 HB3 -0.01 0.01 0.05 -0.04 1.80 1.81 3dedA1 ARG 393 HG2 -0.03 -0.03 0.07 -0.04 1.67 1.65 3dedA1 ARG 393 HG3 -0.02 -0.02 0.03 -0.04 1.67 1.62 3dedA1 ARG 393 HD2 -0.02 0.05 -0.14 -0.04 3.22 3.06 3dedA1 ARG 393 HD3 -0.02 -0.01 -0.04 -0.04 3.22 3.11 3dedA1 VAL 394 H -0.01 0.04 -0.31 -0.55 8.24 7.40 3dedA1 VAL 394 HA 0.00 0.30 0.78 -0.75 4.13 4.45 3dedA1 VAL 394 HB -0.00 -0.01 -0.06 -0.04 2.12 2.01 3dedA1 VAL 394 HG13 -0.00 -0.04 0.04 -0.04 0.97 0.92 3dedA1 VAL 394 HG23 0.00 0.01 -0.04 -0.04 0.95 0.88 3dedA1 PRO 395 HA 0.01 0.10 0.53 -0.51 4.44 4.57 3dedA1 PRO 395 HB2 0.04 -0.01 -0.03 -0.04 2.28 2.23 3dedA1 PRO 395 HB3 0.03 0.04 -0.04 -0.04 2.02 2.00 3dedA1 PRO 395 HG2 0.02 -0.05 -0.13 -0.04 2.03 1.84 3dedA1 PRO 395 HG3 0.02 0.10 -0.06 -0.04 2.03 2.05 3dedA1 PRO 395 HD2 0.01 0.13 0.01 -0.04 3.68 3.79 3dedA1 PRO 395 HD3 0.00 0.37 -0.35 -0.04 3.65 3.63 3dedA1 SER 396 H 0.03 0.14 0.15 -0.55 8.46 8.24 3dedA1 SER 396 HA 0.02 0.18 0.85 -0.75 4.49 4.79 3dedA1 SER 396 HB2 0.02 -0.01 -0.00 -0.04 3.95 3.92 3dedA1 SER 396 HB3 0.02 0.00 0.07 -0.04 3.93 3.98 3dedA1 VAL 397 H 0.02 0.12 0.07 -0.55 8.24 7.90 3dedA1 VAL 397 HA 0.03 0.08 0.39 -0.75 4.13 3.88 3dedA1 VAL 397 HB 0.02 -0.03 0.08 -0.04 2.12 2.15 3dedA1 VAL 397 HG13 0.02 0.01 -0.07 -0.04 0.97 0.89 3dedA1 VAL 397 HG23 0.02 -0.02 -0.07 -0.04 0.95 0.84 3dedA1 THR 398 H 0.04 0.76 0.32 -0.55 8.28 8.86 3dedA1 THR 398 HA 0.04 0.00 0.37 -0.75 4.39 4.04 3dedA1 THR 398 HB 0.03 -0.07 0.13 -0.04 4.32 4.37 3dedA1 THR 398 HG23 0.02 -0.03 -0.21 -0.04 1.22 0.97 3dedA1 ASP 399 H 0.05 0.52 -0.28 -0.55 8.40 8.13 3dedA1 ASP 399 HA 0.06 0.01 0.52 -0.75 4.63 4.47 3dedA1 ASP 399 HB2 0.07 -0.00 0.14 -0.04 2.71 2.88 3dedA1 ASP 399 HB3 0.09 0.03 0.04 -0.04 2.70 2.82 3dedA1 ARG 400 H 0.11 0.24 0.31 -0.55 8.46 8.58 3dedA1 ARG 400 HA 0.08 0.40 1.11 -0.75 4.34 5.17 3dedA1 ARG 400 HB2 0.05 0.13 -0.13 -0.04 1.90 1.92 3dedA1 ARG 400 HB3 0.07 -0.07 0.05 -0.04 1.80 1.81 3dedA1 ARG 400 HG2 0.04 -0.04 -0.10 -0.04 1.67 1.53 3dedA1 ARG 400 HG3 0.02 0.03 -0.13 -0.04 1.67 1.55 3dedA1 ARG 400 HD2 0.03 0.00 -0.08 -0.04 3.22 3.14 3dedA1 ARG 400 HD3 0.03 -0.02 -0.06 -0.04 3.22 3.12 3dedA1 PHE 401 H -0.12 0.52 0.40 -0.55 8.34 8.59 3dedA1 PHE 401 HA 0.10 0.09 0.35 -0.75 4.62 4.41 3dedA1 PHE 401 HB2 0.11 -0.03 0.22 -0.04 3.15 3.41 3dedA1 PHE 401 HB3 0.07 0.11 0.08 -0.04 3.06 3.28 3dedA1 PHE 401 HD2 0.13 0.08 -0.29 -0.04 7.28 7.16 3dedA1 PHE 401 HE2 -0.19 -0.01 -0.16 -0.04 7.38 6.99 3dedA1 PHE 401 HZ -0.63 -0.02 -0.08 -0.04 7.32 6.55 3dedA1 GLU 402 H 0.40 0.23 0.24 -0.55 8.60 8.92 3dedA1 GLU 402 HA 0.26 0.37 1.15 -0.75 4.29 5.32 3dedA1 GLU 402 HB2 0.16 -0.04 0.06 -0.04 2.09 2.23 3dedA1 GLU 402 HB3 0.14 -0.04 0.02 -0.04 1.99 2.07 3dedA1 GLU 402 HG2 -0.00 0.06 -0.08 -0.04 2.34 2.27 3dedA1 GLU 402 HG3 0.07 -0.09 -0.37 -0.04 2.34 1.91 3dedA1 TRP 403 H 0.48 0.69 0.23 -0.55 7.97 8.82 3dedA1 TRP 403 HA 0.22 0.04 0.65 -0.75 4.62 4.78 3dedA1 TRP 403 HB2 0.35 0.11 -0.03 -0.04 3.23 3.61 3dedA1 TRP 403 HB3 0.49 0.00 -0.08 -0.04 3.23 3.60 3dedA1 TRP 403 HD1 0.09 -0.01 0.04 -0.04 7.22 7.30 3dedA1 TRP 403 HE1 0.04 0.06 -0.06 -0.04 10.20 10.20 3dedA1 TRP 403 HE3 0.41 -0.03 -0.08 -0.04 7.59 7.85 3dedA1 TRP 403 HZ2 0.03 0.12 -0.43 -0.04 7.44 7.12 3dedA1 TRP 403 HZ3 -0.26 0.01 -0.10 -0.04 7.13 6.74 3dedA1 TRP 403 HH2 0.02 0.07 -0.15 -0.04 7.19 7.08 3dedA1 ASN 404 H -0.20 0.16 0.13 -0.55 8.53 8.08 3dedA1 ASN 404 HA -0.32 0.04 0.37 -0.75 4.76 4.10 3dedA1 ASN 404 HB2 -1.82 -0.02 -0.09 -0.04 2.88 0.91 3dedA1 ASN 404 HB3 -1.96 0.14 -0.21 -0.04 2.79 0.72 3dedA1 ASN 404 HD21 -0.24 -0.04 0.04 -0.04 7.03 6.76 3dedA1 ASN 404 HD22 -1.00 0.03 -0.02 -0.04 7.74 6.72 3dedA1 GLY 405 H 0.00 0.01 -0.15 -0.55 8.43 7.74 3dedA1 GLY 405 HA2 -0.00 -0.02 0.34 -0.51 4.01 3.82 3dedA1 GLY 405 HA3 -0.06 0.16 0.54 -0.51 4.01 4.15 3dedA1 PHE 406 H 0.35 0.47 -0.16 -0.55 8.34 8.45 3dedA1 PHE 406 HA -0.04 0.31 1.12 -0.75 4.62 5.25 3dedA1 PHE 406 HB2 0.43 0.10 0.07 -0.04 3.15 3.71 3dedA1 PHE 406 HB3 -0.59 0.03 -0.04 -0.04 3.06 2.42 3dedA1 PHE 406 HD2 -0.22 0.06 -0.16 -0.04 7.28 6.91 3dedA1 PHE 406 HE2 -0.58 0.00 -0.07 -0.04 7.38 6.69 3dedA1 PHE 406 HZ -0.16 0.06 -0.03 -0.04 7.32 7.14 3dedA1 SER 407 H 0.01 0.64 0.39 -0.55 8.46 8.96 3dedA1 SER 407 HA 0.04 0.30 1.01 -0.75 4.49 5.08 3dedA1 SER 407 HB2 0.02 0.04 0.05 -0.04 3.95 4.01 3dedA1 SER 407 HB3 0.01 -0.05 0.00 -0.04 3.93 3.86 3dedA1 PHE 408 H -0.11 0.58 0.32 -0.55 8.34 8.57 3dedA1 PHE 408 HA -0.07 0.30 0.89 -0.75 4.62 4.98 3dedA1 PHE 408 HB2 -1.12 -0.05 0.07 -0.04 3.15 2.02 3dedA1 PHE 408 HB3 -0.26 0.01 -0.06 -0.04 3.06 2.71 3dedA1 PHE 408 HD2 -0.34 0.03 -0.20 -0.04 7.28 6.73 3dedA1 PHE 408 HE2 0.11 0.01 -0.13 -0.04 7.38 7.32 3dedA1 PHE 408 HZ -0.03 0.01 -0.11 -0.04 7.32 7.15 3dedA1 GLU 409 H 0.05 0.56 0.28 -0.55 8.60 8.95 3dedA1 GLU 409 HA 0.05 0.41 1.06 -0.75 4.29 5.06 3dedA1 GLU 409 HB2 0.03 -0.03 -0.10 -0.04 2.09 1.95 3dedA1 GLU 409 HB3 0.04 -0.11 0.08 -0.04 1.99 1.97 3dedA1 GLU 409 HG2 0.04 0.04 -0.27 -0.04 2.34 2.12 3dedA1 GLU 409 HG3 0.05 0.23 -0.15 -0.04 2.34 2.43 3dedA1 VAL 410 H 0.07 0.69 0.18 -0.55 8.24 8.63 3dedA1 VAL 410 HA 0.06 0.10 0.67 -0.75 4.13 4.21 3dedA1 VAL 410 HB 0.05 0.03 0.17 -0.04 2.12 2.34 3dedA1 VAL 410 HG13 0.04 -0.01 -0.23 -0.04 0.97 0.73 3dedA1 VAL 410 HG23 0.08 0.04 -0.05 -0.04 0.95 0.97 3dedA1 VAL 411 H 0.05 0.58 0.38 -0.55 8.24 8.70 3dedA1 VAL 411 HA 0.04 0.18 1.06 -0.75 4.13 4.65 3dedA1 VAL 411 HB 0.04 -0.01 0.01 -0.04 2.12 2.11 3dedA1 VAL 411 HG13 0.04 0.02 -0.17 -0.04 0.97 0.81 3dedA1 VAL 411 HG23 0.05 -0.00 -0.26 -0.04 0.95 0.70 3dedA1 ASP 412 H 0.04 0.33 0.20 -0.55 8.40 8.42 3dedA1 ASP 412 HA 0.03 0.22 0.28 -0.75 4.63 4.40 3dedA1 ASP 412 HB2 0.03 0.10 -0.10 -0.04 2.71 2.70 3dedA1 ASP 412 HB3 0.03 -0.10 0.01 -0.04 2.70 2.60 3dedA1 ASP 414 HA 0.01 -0.12 0.28 -0.75 4.63 4.05 3dedA1 ASP 414 HB2 0.01 -0.01 0.13 -0.04 2.71 2.80 3dedA1 ASP 414 HB3 0.01 -0.03 0.02 -0.04 2.70 2.66 3dedA1 ARG 415 H 0.01 0.04 0.12 -0.55 8.46 8.07 3dedA1 ARG 415 HA 0.01 0.01 0.35 -0.75 4.34 3.95 3dedA1 ARG 415 HB2 0.01 0.13 0.23 -0.04 1.90 2.23 3dedA1 ARG 415 HB3 0.00 -0.02 0.23 -0.04 1.80 1.98 3dedA1 ARG 415 HG2 0.01 0.01 0.07 -0.04 1.67 1.72 3dedA1 ARG 415 HG3 0.01 -0.06 -0.05 -0.04 1.67 1.53 3dedA1 ARG 415 HD2 0.00 0.02 -0.02 -0.04 3.22 3.19 3dedA1 ARG 415 HD3 0.00 -0.00 0.02 -0.04 3.22 3.21 3dedA1 THR 416 H 0.00 0.06 0.22 -0.55 8.28 8.01 3dedA1 THR 416 HA 0.01 0.15 0.44 -0.75 4.39 4.23 3dedA1 THR 416 HB 0.00 0.08 0.16 -0.04 4.32 4.52 3dedA1 THR 416 HG23 0.00 -0.02 0.03 -0.04 1.22 1.19 3dedA1 ARG 417 H 0.01 0.48 -0.30 -0.55 8.46 8.09 3dedA1 ARG 417 HA 0.01 0.06 0.61 -0.75 4.34 4.25 3dedA1 ARG 417 HB2 0.01 -0.08 0.03 -0.04 1.90 1.81 3dedA1 ARG 417 HB3 0.01 0.16 0.14 -0.04 1.80 2.07 3dedA1 ARG 417 HG2 0.01 -0.03 -0.56 -0.04 1.67 1.05 3dedA1 ARG 417 HG3 0.01 -0.01 -0.10 -0.04 1.67 1.53 3dedA1 ARG 417 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.10 3dedA1 ARG 417 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.14 3dedA1 VAL 418 H 0.01 0.15 0.14 -0.55 8.24 7.99 3dedA1 VAL 418 HA 0.02 0.14 0.62 -0.75 4.13 4.15 3dedA1 VAL 418 HB 0.01 -0.11 0.21 -0.04 2.12 2.20 3dedA1 VAL 418 HG13 0.04 -0.02 -0.14 -0.04 0.97 0.80 3dedA1 VAL 418 HG23 0.02 0.06 0.02 -0.04 0.95 1.00 3dedA1 ASP 419 H 0.03 0.60 0.50 -0.55 8.40 8.98 3dedA1 ASP 419 HA 0.02 0.05 0.56 -0.75 4.63 4.51 3dedA1 ASP 419 HB2 0.02 0.17 -0.13 -0.04 2.71 2.73 3dedA1 ASP 419 HB3 0.02 -0.02 -0.15 -0.04 2.70 2.51 3dedA1 LYS 420 H 0.04 0.43 0.19 -0.55 8.42 8.53 3dedA1 LYS 420 HA 0.06 0.20 0.77 -0.75 4.32 4.59 3dedA1 LYS 420 HB2 0.04 0.05 -0.23 -0.04 1.87 1.69 3dedA1 LYS 420 HB3 0.04 -0.10 -0.06 -0.04 1.79 1.63 3dedA1 LYS 420 HG2 0.05 -0.02 -0.15 -0.04 1.46 1.31 3dedA1 LYS 420 HG3 0.07 0.05 -0.18 -0.04 1.46 1.36 3dedA1 LYS 420 HD2 0.08 -0.08 -0.34 -0.04 1.69 1.31 3dedA1 LYS 420 HD3 0.07 0.05 -0.34 -0.04 1.68 1.41 3dedA1 LYS 420 HE2 0.04 0.01 -0.11 -0.04 2.99 2.89 3dedA1 LYS 420 HE3 0.04 -0.01 -0.11 -0.04 2.99 2.87 3dedA1 ILE 421 H 0.09 0.73 0.27 -0.55 8.25 8.79 3dedA1 ILE 421 HA 0.08 0.20 0.97 -0.75 4.18 4.69 3dedA1 ILE 421 HB 0.13 0.04 -0.03 -0.04 1.89 1.99 3dedA1 ILE 421 HG12 0.08 0.05 -0.23 -0.04 1.49 1.34 3dedA1 ILE 421 HG13 0.07 -0.04 -0.63 -0.04 1.21 0.57 3dedA1 ILE 421 HG23 0.18 0.01 -0.25 -0.04 0.93 0.83 3dedA1 ILE 421 HD13 0.04 0.01 -0.36 -0.04 0.88 0.53 3dedA1 LEU 422 H 0.08 0.75 0.31 -0.55 8.37 8.97 3dedA1 LEU 422 HA 0.11 0.24 0.93 -0.75 4.35 4.87 3dedA1 LEU 422 HB2 0.06 -0.03 0.06 -0.04 1.64 1.68 3dedA1 LEU 422 HB3 0.05 -0.04 0.16 -0.04 1.64 1.78 3dedA1 LEU 422 HG 0.04 0.01 -0.26 -0.04 1.64 1.39 3dedA1 LEU 422 HD13 0.05 0.03 -0.12 -0.04 0.93 0.86 3dedA1 LEU 422 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.78 3dedA1 VAL 423 H 0.18 0.86 0.38 -0.55 8.24 9.10 3dedA1 VAL 423 HA -0.15 0.37 1.07 -0.75 4.13 4.67 3dedA1 VAL 423 HB 0.25 -0.04 0.10 -0.04 2.12 2.39 3dedA1 VAL 423 HG13 -0.09 0.00 -0.11 -0.04 0.97 0.74 3dedA1 VAL 423 HG23 0.29 0.00 -0.19 -0.04 0.95 1.02 3dedA1 GLN 424 H -0.15 0.59 0.33 -0.55 8.47 8.69 3dedA1 GLN 424 HA -0.04 0.13 0.87 -0.75 4.36 4.57 3dedA1 GLN 424 HB2 -0.06 -0.04 -0.21 -0.04 2.15 1.80 3dedA1 GLN 424 HB3 -0.12 -0.05 -0.03 -0.04 2.02 1.77 3dedA1 GLN 424 HG2 -0.69 0.23 -0.21 -0.04 2.40 1.69 3dedA1 GLN 424 HG3 -0.21 0.01 0.05 -0.04 2.39 2.20 3dedA1 GLN 424 HE21 -0.08 -0.06 -0.03 -0.04 6.97 6.77 3dedA1 GLN 424 HE22 -0.17 0.13 -0.04 -0.04 7.69 7.57 3dedA1 ARG 425 H -0.30 0.19 0.16 -0.55 8.46 7.95 3dedA1 ARG 425 HA -0.86 0.27 0.98 -0.75 4.34 3.98 3dedA1 ARG 425 HB2 -0.52 -0.02 0.11 -0.04 1.90 1.43 3dedA1 ARG 425 HB3 -0.37 -0.03 0.07 -0.04 1.80 1.42 3dedA1 ARG 425 HG2 -0.49 0.08 0.03 -0.04 1.67 1.25 3dedA1 ARG 425 HG3 -1.22 0.03 0.05 -0.04 1.67 0.49 3dedA1 ARG 425 HD2 -0.18 -0.05 -0.03 -0.04 3.22 2.91 3dedA1 ARG 425 HD3 -0.17 0.00 -0.02 -0.04 3.22 2.99 3dedA1 HIS 426 H -0.29 0.90 0.36 -0.55 8.41 8.83 3dedA1 HIS 426 HA -0.25 0.11 0.88 -0.75 4.63 4.62 3dedA1 HIS 426 HB2 -0.11 -0.00 -0.01 -0.04 3.26 3.10 3dedA1 HIS 426 HB3 -0.09 -0.06 -0.05 -0.04 3.20 2.96 3dedA1 HIS 426 HD2 -0.12 0.00 -0.33 -0.04 6.97 6.48 3dedA1 HIS 426 HE1 -0.05 -0.01 -0.12 -0.04 7.75 7.52 3dedA1 HIS 427 H -0.22 0.15 0.03 -0.55 8.41 7.83 3dedA1 HIS 427 HA -0.03 0.18 0.46 -0.75 4.63 4.48 3dedA1 HIS 427 HB2 -0.00 -0.01 0.09 -0.04 3.26 3.30 3dedA1 HIS 427 HB3 -0.01 0.02 0.07 -0.04 3.20 3.23 3dedA1 HIS 427 HD2 -0.02 -0.01 0.02 -0.04 6.97 6.92 3dedA1 HIS 427 HE1 -0.03 0.02 -0.04 -0.04 7.75 7.65