============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 12 1.000 68.372 67.252 64.894 -99.200 -91.000 TRP 13 1.040 62.764 61.832 70.881 -99.200 -91.000 TRP6 13 1.020 63.006 59.530 71.381 -99.200 -91.000 PHE 17 1.000 64.177 66.551 60.376 -99.200 -91.000 PHE 21 1.000 73.554 69.654 64.334 -99.200 -91.000 PHE 25 1.000 75.999 76.805 55.891 -99.200 -91.000 PHE 28 1.000 69.491 70.157 51.859 -99.200 -91.000 PHE 41 1.000 74.075 65.083 82.426 -99.200 -91.000 HIS 79 0.900 75.007 55.710 79.606 -99.200 -91.000 PHE 85 1.000 62.165 54.804 82.109 -99.200 -91.000 PHE 89 1.000 51.490 52.876 81.803 -99.200 -91.000 TRP 91 1.040 54.109 47.031 82.849 -99.200 -91.000 TRP6 91 1.020 56.246 46.028 82.976 -99.200 -91.000 TYR 107 0.840 62.236 36.618 97.904 -99.200 -91.000 TYR 110 0.840 69.180 43.099 104.688 -99.200 -91.000 TYR 112 0.840 59.484 41.555 98.386 -99.200 -91.000 PHE 128 1.000 45.852 42.757 99.317 -99.200 -91.000 TYR 158 0.840 64.389 42.703 94.533 -99.200 -91.000 TYR 164 0.840 69.076 52.009 90.971 -99.200 -91.000 PHE 170 1.000 58.919 60.266 94.457 -99.200 -91.000 TYR 172 0.840 48.641 59.183 88.541 -99.200 -91.000 PHE 182 1.000 63.863 63.639 97.576 -99.200 -91.000 HIS 204 0.900 61.294 65.661 95.312 -99.200 -91.000 HIS 215 0.900 62.318 77.513 78.576 -99.200 -91.000 TYR 220 0.840 66.680 79.218 82.844 -99.200 -91.000 PHE 221 1.000 71.739 76.655 88.072 -99.200 -91.000 TYR 222 0.840 75.965 70.600 85.596 -99.200 -91.000 PHE 225 1.000 67.399 75.492 96.487 -99.200 -91.000 PHE 235 1.000 59.092 78.118 91.920 -99.200 -91.000 PHE 245 1.000 44.731 69.347 92.432 -99.200 -91.000 PHE 248 1.000 47.979 67.256 88.965 -99.200 -91.000 PHE 264 1.000 45.447 62.708 108.051 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xmiE1 THR 389 HA 0.06 -0.07 0.41 -0.75 4.39 4.03 1xmiE1 THR 389 HB 0.07 0.06 0.22 -0.04 4.32 4.63 1xmiE1 THR 389 HG23 0.05 0.01 -0.01 -0.04 1.22 1.23 1xmiE1 THR 390 H 0.07 0.35 0.28 -0.55 8.28 8.43 1xmiE1 THR 390 HA 0.05 0.17 1.05 -0.75 4.39 4.90 1xmiE1 THR 390 HB 0.05 0.10 -0.02 -0.04 4.32 4.41 1xmiE1 THR 390 HG23 0.09 0.03 -0.26 -0.04 1.22 1.04 1xmiE1 GLU 391 H 0.05 0.09 0.21 -0.55 8.60 8.40 1xmiE1 GLU 391 HA 0.07 0.26 0.80 -0.75 4.29 4.66 1xmiE1 GLU 391 HB2 0.04 -0.04 0.11 -0.04 2.09 2.15 1xmiE1 GLU 391 HB3 0.04 -0.03 -0.03 -0.04 1.99 1.93 1xmiE1 GLU 391 HG2 0.05 0.05 -0.06 -0.04 2.34 2.34 1xmiE1 GLU 391 HG3 0.06 -0.06 0.11 -0.04 2.34 2.40 1xmiE1 VAL 392 H 0.10 0.53 0.24 -0.55 8.24 8.56 1xmiE1 VAL 392 HA 0.09 0.46 1.04 -0.75 4.13 4.95 1xmiE1 VAL 392 HB 0.26 -0.12 0.06 -0.04 2.12 2.28 1xmiE1 VAL 392 HG13 0.08 -0.00 -0.15 -0.04 0.97 0.85 1xmiE1 VAL 392 HG23 0.10 0.02 -0.25 -0.04 0.95 0.78 1xmiE1 VAL 393 H -0.03 0.72 0.32 -0.55 8.24 8.70 1xmiE1 VAL 393 HA -0.19 0.27 1.14 -0.75 4.13 4.59 1xmiE1 VAL 393 HB -0.06 -0.06 0.10 -0.04 2.12 2.05 1xmiE1 VAL 393 HG13 -0.09 0.00 -0.14 -0.04 0.97 0.71 1xmiE1 VAL 393 HG23 -0.01 -0.01 -0.15 -0.04 0.95 0.73 1xmiE1 MET 394 H -0.51 0.69 0.36 -0.55 8.47 8.45 1xmiE1 MET 394 HA -0.25 0.34 0.96 -0.75 4.52 4.82 1xmiE1 MET 394 HB2 -0.98 -0.16 0.02 -0.04 2.15 0.99 1xmiE1 MET 394 HB3 -0.32 0.05 -0.10 -0.04 2.03 1.63 1xmiE1 MET 394 HG2 -0.31 0.15 -0.07 -0.04 2.63 2.36 1xmiE1 MET 394 HG3 -1.00 -0.04 -0.29 -0.04 2.56 1.19 1xmiE1 MET 394 HE3 0.04 0.01 -0.16 -0.04 2.10 1.95 1xmiE1 GLU 395 H -0.13 0.65 0.27 -0.55 8.60 8.84 1xmiE1 GLU 395 HA -0.10 0.13 1.03 -0.75 4.29 4.59 1xmiE1 GLU 395 HB2 -0.06 -0.07 0.19 -0.04 2.09 2.11 1xmiE1 GLU 395 HB3 -0.05 0.02 0.02 -0.04 1.99 1.94 1xmiE1 GLU 395 HG2 -0.07 0.05 -0.10 -0.04 2.34 2.18 1xmiE1 GLU 395 HG3 -0.09 -0.02 -0.29 -0.04 2.34 1.91 1xmiE1 ASN 396 H -0.06 0.20 0.02 -0.55 8.53 8.15 1xmiE1 ASN 396 HA -0.03 0.03 0.13 -0.75 4.76 4.14 1xmiE1 ASN 396 HB2 -0.01 0.04 -0.03 -0.04 2.88 2.85 1xmiE1 ASN 396 HB3 0.01 0.01 0.09 -0.04 2.79 2.86 1xmiE1 ASN 396 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.98 1xmiE1 ASN 396 HD22 -0.01 0.04 -0.00 -0.04 7.74 7.73 1xmiE1 VAL 397 H -0.07 0.42 -0.24 -0.55 8.24 7.80 1xmiE1 VAL 397 HA -0.05 0.41 0.47 -0.75 4.13 4.21 1xmiE1 VAL 397 HB -0.08 -0.09 -0.03 -0.04 2.12 1.88 1xmiE1 VAL 397 HG13 -0.08 0.02 -0.24 -0.04 0.97 0.63 1xmiE1 VAL 397 HG23 -0.10 -0.01 -0.19 -0.04 0.95 0.61 1xmiE1 THR 398 H -0.06 0.44 0.30 -0.55 8.28 8.41 1xmiE1 THR 398 HA -0.19 0.26 0.73 -0.75 4.39 4.44 1xmiE1 THR 398 HB -0.17 -0.01 0.12 -0.04 4.32 4.22 1xmiE1 THR 398 HG23 -0.55 0.03 0.05 -0.04 1.22 0.70 1xmiE1 ALA 399 H -0.33 0.65 0.30 -0.55 8.40 8.47 1xmiE1 ALA 399 HA -0.12 0.08 0.90 -0.75 4.34 4.44 1xmiE1 ALA 399 HB3 -0.21 0.04 -0.24 -0.04 1.41 0.97 1xmiE1 PHE 400 H 0.11 0.39 0.16 -0.55 8.34 8.46 1xmiE1 PHE 400 HA -0.02 0.01 0.94 -0.75 4.62 4.79 1xmiE1 PHE 400 HB2 0.06 0.09 -0.05 -0.04 3.15 3.21 1xmiE1 PHE 400 HB3 0.16 -0.10 -0.04 -0.04 3.06 3.04 1xmiE1 PHE 400 HD2 -0.05 -0.02 -0.22 -0.04 7.28 6.96 1xmiE1 PHE 400 HE2 -0.39 0.07 -0.33 -0.04 7.38 6.69 1xmiE1 PHE 400 HZ -0.11 0.04 -0.10 -0.04 7.32 7.11 1xmiE1 TRP 401 H 0.32 0.14 0.13 -0.55 7.97 8.01 1xmiE1 TRP 401 HA 0.06 0.15 0.55 -0.75 4.62 4.62 1xmiE1 TRP 401 HB2 0.07 -0.02 0.15 -0.04 3.23 3.38 1xmiE1 TRP 401 HB3 0.06 0.02 -0.04 -0.04 3.23 3.23 1xmiE1 TRP 401 HD1 0.00 0.01 -0.01 -0.04 7.22 7.18 1xmiE1 TRP 401 HE1 -0.01 -0.10 -0.07 -0.04 10.20 9.98 1xmiE1 TRP 401 HE3 0.02 0.02 0.07 -0.04 7.59 7.66 1xmiE1 TRP 401 HZ2 -0.02 -0.08 -0.12 -0.04 7.44 7.19 1xmiE1 TRP 401 HZ3 -0.00 0.17 -0.09 -0.04 7.13 7.17 1xmiE1 TRP 401 HH2 -0.02 -0.01 -0.17 -0.04 7.19 6.95 1xmiE1 GLU 402 H 0.41 0.03 -0.06 -0.55 8.60 8.44 1xmiE1 GLU 402 HA 0.19 0.13 0.56 -0.75 4.29 4.41 1xmiE1 GLU 402 HB2 0.41 -0.11 0.05 -0.04 2.09 2.40 1xmiE1 GLU 402 HB3 0.12 0.01 0.08 -0.04 1.99 2.16 1xmiE1 GLU 402 HG2 0.34 0.07 0.04 -0.04 2.34 2.76 1xmiE1 GLU 402 HG3 0.28 0.01 0.01 -0.04 2.34 2.59 1xmiE1 GLU 403 H 0.06 0.19 0.19 -0.55 8.60 8.50 1xmiE1 GLU 403 HA 0.04 0.17 0.36 -0.75 4.29 4.12 1xmiE1 GLU 403 HB2 0.01 -0.04 0.16 -0.04 2.09 2.18 1xmiE1 GLU 403 HB3 -0.02 0.02 -0.02 -0.04 1.99 1.93 1xmiE1 GLU 403 HG2 0.03 0.04 0.06 -0.04 2.34 2.44 1xmiE1 GLU 403 HG3 0.06 0.07 0.08 -0.04 2.34 2.50 1xmiE1 GLY 404 H -0.15 0.05 -0.20 -0.55 8.43 7.58 1xmiE1 GLY 404 HA2 -0.19 0.11 0.36 -0.51 4.01 3.79 1xmiE1 GLY 404 HA3 -0.42 0.06 0.25 -0.51 4.01 3.38 1xmiE1 PHE 405 H -0.32 0.13 -0.24 -0.55 8.34 7.36 1xmiE1 PHE 405 HA -0.24 0.08 0.38 -0.75 4.62 4.09 1xmiE1 PHE 405 HB2 -0.61 0.03 -0.05 -0.04 3.15 2.48 1xmiE1 PHE 405 HB3 -0.95 0.08 0.05 -0.04 3.06 2.19 1xmiE1 PHE 405 HD2 -0.03 -0.01 -0.04 -0.04 7.28 7.16 1xmiE1 PHE 405 HE2 0.03 0.02 -0.10 -0.04 7.38 7.28 1xmiE1 PHE 405 HZ 0.02 0.07 -0.06 -0.04 7.32 7.31 1xmiE1 GLY 406 H -0.07 0.24 -0.69 -0.55 8.43 7.37 1xmiE1 GLY 406 HA2 0.07 0.04 0.38 -0.51 4.01 3.98 1xmiE1 GLY 406 HA3 0.03 0.14 0.28 -0.51 4.01 3.96 1xmiE1 GLU 407 H -0.01 0.27 0.01 -0.55 8.60 8.32 1xmiE1 GLU 407 HA 0.05 0.16 0.49 -0.75 4.29 4.23 1xmiE1 GLU 407 HB2 0.01 0.03 0.01 -0.04 2.09 2.09 1xmiE1 GLU 407 HB3 0.01 0.04 0.08 -0.04 1.99 2.08 1xmiE1 GLU 407 HG2 -0.03 0.03 0.13 -0.04 2.34 2.44 1xmiE1 GLU 407 HG3 -0.03 0.00 -0.04 -0.04 2.34 2.24 1xmiE1 LEU 408 H -0.01 0.17 -0.40 -0.55 8.37 7.59 1xmiE1 LEU 408 HA 0.05 0.08 0.40 -0.75 4.35 4.12 1xmiE1 LEU 408 HB2 0.04 0.04 -0.02 -0.04 1.64 1.65 1xmiE1 LEU 408 HB3 0.12 -0.15 -0.15 -0.04 1.64 1.42 1xmiE1 LEU 408 HG -0.04 0.18 0.02 -0.04 1.64 1.75 1xmiE1 LEU 408 HD13 0.02 -0.03 -0.22 -0.04 0.93 0.65 1xmiE1 LEU 408 HD23 0.08 -0.02 -0.05 -0.04 0.89 0.86 1xmiE1 PHE 409 H 0.12 0.40 -0.29 -0.55 8.34 8.02 1xmiE1 PHE 409 HA 0.04 -0.01 0.61 -0.75 4.62 4.51 1xmiE1 PHE 409 HB2 0.03 0.04 0.12 -0.04 3.15 3.29 1xmiE1 PHE 409 HB3 0.13 0.17 0.08 -0.04 3.06 3.41 1xmiE1 PHE 409 HD2 0.18 0.03 -0.12 -0.04 7.28 7.34 1xmiE1 PHE 409 HE2 0.10 -0.01 -0.04 -0.04 7.38 7.39 1xmiE1 PHE 409 HZ 0.07 -0.02 -0.02 -0.04 7.32 7.31 1xmiE1 GLU 410 H 0.13 0.13 -0.38 -0.55 8.60 7.94 1xmiE1 GLU 410 HA 0.05 0.10 0.51 -0.75 4.29 4.20 1xmiE1 LYS 411 H -0.07 0.14 -1.14 -0.55 8.42 6.80 1xmiE1 LYS 411 HA -0.04 0.17 0.64 -0.75 4.32 4.34 1xmiE1 LYS 411 HB2 -0.01 0.09 -0.06 -0.04 1.87 1.85 1xmiE1 LYS 411 HB3 -0.05 -0.06 0.08 -0.04 1.79 1.72 1xmiE1 LYS 411 HG2 -0.01 -0.08 0.02 -0.04 1.46 1.35 1xmiE1 LYS 411 HG3 -0.02 0.04 0.07 -0.04 1.46 1.52 1xmiE1 LYS 411 HD2 0.00 -0.02 -0.06 -0.04 1.69 1.57 1xmiE1 LYS 411 HD3 0.01 0.30 -0.19 -0.04 1.68 1.75 1xmiE1 LYS 411 HE2 0.03 -0.04 -0.04 -0.04 2.99 2.89 1xmiE1 LYS 411 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.87 1xmiE1 SER 429 HA 0.04 -0.10 0.24 -0.75 4.49 3.91 1xmiE1 SER 429 HB2 0.01 0.02 -0.05 -0.04 3.95 3.89 1xmiE1 SER 429 HB3 0.01 -0.02 0.05 -0.04 3.93 3.92 1xmiE1 PHE 430 H 0.14 0.10 0.10 -0.55 8.34 8.13 1xmiE1 PHE 430 HA -0.06 0.17 0.54 -0.75 4.62 4.51 1xmiE1 PHE 430 HB2 -0.04 0.03 0.01 -0.04 3.15 3.10 1xmiE1 PHE 430 HB3 -0.05 -0.04 0.07 -0.04 3.06 3.01 1xmiE1 PHE 430 HD2 -0.06 -0.01 -0.15 -0.04 7.28 7.02 1xmiE1 PHE 430 HE2 -0.06 -0.00 -0.08 -0.04 7.38 7.20 1xmiE1 PHE 430 HZ -0.06 0.00 -0.06 -0.04 7.32 7.16 1xmiE1 SER 431 H -0.76 0.30 0.03 -0.55 8.46 7.48 1xmiE1 SER 431 HA -0.38 0.12 0.66 -0.75 4.49 4.13 1xmiE1 SER 431 HB2 -0.86 -0.06 -0.00 -0.04 3.95 2.98 1xmiE1 SER 431 HB3 -0.32 0.09 -0.16 -0.04 3.93 3.50 1xmiE1 ASN 432 H -0.40 0.21 -0.00 -0.55 8.53 7.79 1xmiE1 ASN 432 HA -0.34 0.21 0.85 -0.75 4.76 4.72 1xmiE1 ASN 432 HB2 -0.19 0.08 -0.14 -0.04 2.88 2.60 1xmiE1 ASN 432 HB3 -0.02 0.00 0.16 -0.04 2.79 2.90 1xmiE1 ASN 432 HD21 0.10 0.05 -0.01 -0.04 7.03 7.13 1xmiE1 ASN 432 HD22 0.16 0.02 -0.01 -0.04 7.74 7.87 1xmiE1 PHE 433 H -0.27 0.27 0.01 -0.55 8.34 7.80 1xmiE1 PHE 433 HA 0.02 0.11 0.48 -0.75 4.62 4.48 1xmiE1 PHE 433 HB2 -0.01 0.05 0.04 -0.04 3.15 3.19 1xmiE1 PHE 433 HB3 0.03 0.02 0.05 -0.04 3.06 3.11 1xmiE1 PHE 433 HD2 -0.02 0.03 -0.01 -0.04 7.28 7.24 1xmiE1 PHE 433 HE2 -0.03 0.03 -0.03 -0.04 7.38 7.32 1xmiE1 PHE 433 HZ -0.03 0.03 -0.03 -0.04 7.32 7.25 1xmiE1 SER 434 H 0.10 0.13 -0.34 -0.55 8.46 7.80 1xmiE1 SER 434 HA 0.20 0.04 0.34 -0.75 4.49 4.31 1xmiE1 SER 434 HB2 0.14 0.04 -0.05 -0.04 3.95 4.05 1xmiE1 SER 434 HB3 0.15 0.06 -0.18 -0.04 3.93 3.92 1xmiE1 LEU 435 H 0.10 0.24 -0.47 -0.55 8.37 7.70 1xmiE1 LEU 435 HA 0.10 0.14 0.31 -0.75 4.35 4.15 1xmiE1 LEU 435 HB2 0.07 0.06 0.07 -0.04 1.64 1.81 1xmiE1 LEU 435 HB3 0.06 -0.01 0.01 -0.04 1.64 1.67 1xmiE1 LEU 435 HG 0.09 -0.07 0.03 -0.04 1.64 1.65 1xmiE1 LEU 435 HD13 0.08 0.00 0.03 -0.04 0.93 1.00 1xmiE1 LEU 435 HD23 0.11 0.01 -0.00 -0.04 0.89 0.97 1xmiE1 LEU 436 H 0.10 0.21 -0.27 -0.55 8.37 7.86 1xmiE1 LEU 436 HA 0.01 0.14 0.61 -0.75 4.35 4.35 1xmiE1 LEU 436 HB2 0.07 -0.02 0.14 -0.04 1.64 1.79 1xmiE1 LEU 436 HB3 0.10 -0.03 0.05 -0.04 1.64 1.71 1xmiE1 LEU 436 HG 0.30 0.03 -0.14 -0.04 1.64 1.79 1xmiE1 LEU 436 HD13 0.13 -0.02 0.01 -0.04 0.93 1.01 1xmiE1 LEU 436 HD23 0.18 0.02 0.04 -0.04 0.89 1.08 1xmiE1 GLY 437 H -0.26 0.42 -0.50 -0.55 8.43 7.53 1xmiE1 GLY 437 HA2 -0.71 0.07 0.64 -0.51 4.01 3.50 1xmiE1 GLY 437 HA3 -1.96 -0.08 0.27 -0.51 4.01 1.72 1xmiE1 THR 438 H -0.13 0.08 0.08 -0.55 8.28 7.76 1xmiE1 THR 438 HA 0.00 0.30 0.92 -0.75 4.39 4.86 1xmiE1 THR 438 HB -0.02 -0.10 0.05 -0.04 4.32 4.21 1xmiE1 THR 438 HG23 -0.04 0.06 -0.05 -0.04 1.22 1.15 1xmiE1 PRO 439 HA -1.01 -0.03 0.64 -0.51 4.44 3.52 1xmiE1 PRO 439 HB2 -0.55 0.11 -0.10 -0.04 2.28 1.69 1xmiE1 PRO 439 HB3 -1.42 -0.02 0.00 -0.04 2.02 0.54 1xmiE1 PRO 439 HG2 -0.23 0.05 0.01 -0.04 2.03 1.81 1xmiE1 PRO 439 HG3 -0.30 0.03 0.02 -0.04 2.03 1.73 1xmiE1 PRO 439 HD2 -0.08 0.10 0.22 -0.04 3.68 3.88 1xmiE1 PRO 439 HD3 -0.01 0.22 0.10 -0.04 3.65 3.92 1xmiE1 VAL 440 H -0.27 0.22 0.36 -0.55 8.24 8.00 1xmiE1 VAL 440 HA -0.03 0.13 0.52 -0.75 4.13 4.00 1xmiE1 VAL 440 HB 0.17 -0.08 0.09 -0.04 2.12 2.26 1xmiE1 VAL 440 HG13 -0.29 0.03 -0.18 -0.04 0.97 0.48 1xmiE1 VAL 440 HG23 0.20 -0.01 -0.06 -0.04 0.95 1.04 1xmiE1 LEU 441 H -0.25 0.26 0.10 -0.55 8.37 7.93 1xmiE1 LEU 441 HA -0.09 0.36 0.87 -0.75 4.35 4.74 1xmiE1 LEU 441 HB2 -0.16 -0.11 -0.06 -0.04 1.64 1.27 1xmiE1 LEU 441 HB3 -0.09 0.05 -0.09 -0.04 1.64 1.47 1xmiE1 LEU 441 HG -0.07 -0.04 -0.48 -0.04 1.64 1.01 1xmiE1 LEU 441 HD13 -0.09 -0.03 -0.32 -0.04 0.93 0.45 1xmiE1 LEU 441 HD23 -0.01 0.05 -0.04 -0.04 0.89 0.85 1xmiE1 LYS 442 H -0.07 0.82 0.20 -0.55 8.42 8.82 1xmiE1 LYS 442 HA -0.15 0.02 1.01 -0.75 4.32 4.44 1xmiE1 LYS 442 HB2 -0.12 0.05 -0.30 -0.04 1.87 1.46 1xmiE1 LYS 442 HB3 -0.05 -0.02 -0.05 -0.04 1.79 1.63 1xmiE1 LYS 442 HG2 -0.04 -0.01 -0.10 -0.04 1.46 1.26 1xmiE1 LYS 442 HG3 -0.15 -0.02 -0.01 -0.04 1.46 1.23 1xmiE1 LYS 442 HD2 -0.07 0.05 -0.07 -0.04 1.69 1.56 1xmiE1 LYS 442 HD3 -0.02 -0.00 -0.08 -0.04 1.68 1.54 1xmiE1 LYS 442 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1xmiE1 LYS 442 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 1xmiE1 ASP 443 H -0.07 0.15 -0.05 -0.55 8.40 7.88 1xmiE1 ASP 443 HA -0.02 -0.03 0.01 -0.75 4.63 3.83 1xmiE1 ASP 443 HB2 0.00 -0.02 -0.12 -0.04 2.71 2.53 1xmiE1 ASP 443 HB3 -0.00 0.09 -0.04 -0.04 2.70 2.72 1xmiE1 ILE 444 H -0.05 0.57 -0.09 -0.55 8.25 8.13 1xmiE1 ILE 444 HA 0.00 0.10 0.50 -0.75 4.18 4.03 1xmiE1 ILE 444 HB -0.03 -0.04 -0.04 -0.04 1.89 1.75 1xmiE1 ILE 444 HG12 -0.03 0.01 -0.26 -0.04 1.49 1.17 1xmiE1 ILE 444 HG13 0.00 -0.04 -0.15 -0.04 1.21 0.99 1xmiE1 ILE 444 HG23 0.15 -0.01 -0.25 -0.04 0.93 0.78 1xmiE1 ILE 444 HD13 0.02 0.07 -0.17 -0.04 0.88 0.76 1xmiE1 ASN 445 H -0.03 0.25 0.15 -0.55 8.53 8.36 1xmiE1 ASN 445 HA -0.17 0.33 0.83 -0.75 4.76 4.99 1xmiE1 ASN 445 HB2 -0.06 0.02 0.14 -0.04 2.88 2.93 1xmiE1 ASN 445 HB3 -0.09 0.03 0.05 -0.04 2.79 2.74 1xmiE1 ASN 445 HD21 -0.03 -0.07 -0.15 -0.04 7.03 6.75 1xmiE1 ASN 445 HD22 -0.03 0.21 -0.15 -0.04 7.74 7.73 1xmiE1 PHE 446 H -0.45 0.41 0.30 -0.55 8.34 8.04 1xmiE1 PHE 446 HA -0.72 0.09 0.29 -0.75 4.62 3.52 1xmiE1 PHE 446 HB2 -0.47 -0.02 0.06 -0.04 3.15 2.68 1xmiE1 PHE 446 HB3 -0.74 0.14 0.04 -0.04 3.06 2.45 1xmiE1 PHE 446 HD2 -0.10 -0.01 -0.37 -0.04 7.28 6.76 1xmiE1 PHE 446 HE2 -0.04 0.01 -0.22 -0.04 7.38 7.09 1xmiE1 PHE 446 HZ -0.05 0.03 -0.21 -0.04 7.32 7.05 1xmiE1 LYS 447 H 0.28 0.24 0.09 -0.55 8.42 8.48 1xmiE1 LYS 447 HA 0.05 0.35 0.88 -0.75 4.32 4.84 1xmiE1 LYS 447 HB2 0.02 0.01 -0.08 -0.04 1.87 1.78 1xmiE1 LYS 447 HB3 0.13 -0.03 0.10 -0.04 1.79 1.94 1xmiE1 LYS 447 HG2 0.08 -0.03 -0.25 -0.04 1.46 1.22 1xmiE1 LYS 447 HG3 0.04 0.05 -0.04 -0.04 1.46 1.47 1xmiE1 LYS 447 HD2 0.02 -0.00 -0.05 -0.04 1.69 1.61 1xmiE1 LYS 447 HD3 0.04 -0.02 -0.04 -0.04 1.68 1.61 1xmiE1 LYS 447 HE2 0.04 -0.01 -0.05 -0.04 2.99 2.93 1xmiE1 LYS 447 HE3 0.05 -0.00 -0.11 -0.04 2.99 2.88 1xmiE1 ILE 448 H 0.21 0.63 0.26 -0.55 8.25 8.80 1xmiE1 ILE 448 HA 0.16 0.12 0.94 -0.75 4.18 4.64 1xmiE1 ILE 448 HB 0.21 -0.06 -0.08 -0.04 1.89 1.92 1xmiE1 ILE 448 HG12 0.10 0.09 -0.15 -0.04 1.49 1.49 1xmiE1 ILE 448 HG13 0.10 0.11 -0.05 -0.04 1.21 1.33 1xmiE1 ILE 448 HG23 0.20 0.03 0.01 -0.04 0.93 1.13 1xmiE1 ILE 448 HD13 0.10 -0.04 -0.24 -0.04 0.88 0.66 1xmiE1 GLU 449 H 0.09 0.11 0.11 -0.55 8.60 8.37 1xmiE1 GLU 449 HA 0.06 0.05 0.50 -0.75 4.29 4.14 1xmiE1 GLU 449 HB2 0.05 0.11 -0.03 -0.04 2.09 2.18 1xmiE1 GLU 449 HB3 0.05 -0.01 0.10 -0.04 1.99 2.09 1xmiE1 GLU 449 HG2 0.08 -0.08 0.00 -0.04 2.34 2.30 1xmiE1 GLU 449 HG3 0.05 0.04 0.02 -0.04 2.34 2.41 1xmiE1 ARG 450 H 0.05 0.03 0.10 -0.55 8.46 8.09 1xmiE1 ARG 450 HA 0.06 0.25 0.43 -0.75 4.34 4.32 1xmiE1 ARG 450 HB2 0.04 -0.07 0.08 -0.04 1.90 1.90 1xmiE1 ARG 450 HB3 0.04 0.12 -0.07 -0.04 1.80 1.85 1xmiE1 ARG 450 HG2 0.04 0.12 -0.35 -0.04 1.67 1.43 1xmiE1 ARG 450 HG3 0.04 -0.14 -0.13 -0.04 1.67 1.40 1xmiE1 ARG 450 HD2 0.03 -0.08 0.00 -0.04 3.22 3.13 1xmiE1 ARG 450 HD3 0.03 0.07 -0.02 -0.04 3.22 3.25 1xmiE1 GLY 451 H 0.06 0.09 0.14 -0.55 8.43 8.17 1xmiE1 GLY 451 HA2 0.04 0.02 -0.45 -0.51 4.01 3.11 1xmiE1 GLY 451 HA3 0.03 0.06 0.27 -0.51 4.01 3.86 1xmiE1 GLN 452 H 0.06 0.31 -0.21 -0.55 8.47 8.09 1xmiE1 GLN 452 HA 0.04 0.18 0.80 -0.75 4.36 4.62 1xmiE1 GLN 452 HB2 0.07 0.06 0.04 -0.04 2.15 2.28 1xmiE1 GLN 452 HB3 0.06 -0.10 0.05 -0.04 2.02 1.99 1xmiE1 GLN 452 HG2 0.04 0.08 -0.07 -0.04 2.40 2.40 1xmiE1 GLN 452 HG3 0.05 0.09 -0.24 -0.04 2.39 2.25 1xmiE1 GLN 452 HE21 0.04 -0.03 0.02 -0.04 6.97 6.97 1xmiE1 GLN 452 HE22 0.04 0.07 0.00 -0.04 7.69 7.76 1xmiE1 LEU 453 H 0.05 0.09 0.27 -0.55 8.37 8.23 1xmiE1 LEU 453 HA 0.06 0.35 1.09 -0.75 4.35 5.10 1xmiE1 LEU 453 HB2 0.03 0.18 0.04 -0.04 1.64 1.85 1xmiE1 LEU 453 HB3 0.05 -0.07 0.24 -0.04 1.64 1.82 1xmiE1 LEU 453 HG 0.11 -0.12 -0.31 -0.04 1.64 1.28 1xmiE1 LEU 453 HD13 0.10 0.03 -0.14 -0.04 0.93 0.88 1xmiE1 LEU 453 HD23 0.14 0.02 -0.17 -0.04 0.89 0.83 1xmiE1 LEU 454 H 0.06 0.73 0.39 -0.55 8.37 9.01 1xmiE1 LEU 454 HA 0.06 0.23 0.98 -0.75 4.35 4.87 1xmiE1 LEU 454 HB2 0.02 0.04 0.08 -0.04 1.64 1.74 1xmiE1 LEU 454 HB3 -0.03 -0.10 0.12 -0.04 1.64 1.59 1xmiE1 LEU 454 HG -0.06 -0.02 -0.11 -0.04 1.64 1.40 1xmiE1 LEU 454 HD13 -0.53 -0.02 -0.18 -0.04 0.93 0.16 1xmiE1 LEU 454 HD23 0.04 0.03 -0.27 -0.04 0.89 0.64 1xmiE1 ALA 455 H 0.09 0.63 0.37 -0.55 8.40 8.94 1xmiE1 ALA 455 HA 0.10 0.27 1.05 -0.75 4.34 5.00 1xmiE1 ALA 455 HB3 0.13 -0.01 0.03 -0.04 1.41 1.52 1xmiE1 VAL 456 H 0.08 0.75 0.40 -0.55 8.24 8.92 1xmiE1 VAL 456 HA 0.05 0.33 1.13 -0.75 4.13 4.89 1xmiE1 VAL 456 HB 0.04 -0.10 0.05 -0.04 2.12 2.06 1xmiE1 VAL 456 HG13 0.02 -0.00 -0.11 -0.04 0.97 0.84 1xmiE1 VAL 456 HG23 -0.06 0.01 -0.25 -0.04 0.95 0.61 1xmiE1 ALA 457 H 0.08 0.67 0.47 -0.55 8.40 9.08 1xmiE1 ALA 457 HA 0.07 0.20 1.03 -0.75 4.34 4.88 1xmiE1 ALA 457 HB3 0.07 0.02 0.07 -0.04 1.41 1.53 1xmiE1 GLY 458 H 0.03 0.41 0.10 -0.55 8.43 8.42 1xmiE1 GLY 458 HA2 -0.00 0.31 0.52 -0.51 4.01 4.33 1xmiE1 GLY 458 HA3 0.04 0.04 0.65 -0.51 4.01 4.23 1xmiE1 SER 459 H 0.05 0.22 0.21 -0.55 8.46 8.40 1xmiE1 SER 459 HA 0.02 -0.00 0.48 -0.75 4.49 4.24 1xmiE1 SER 459 HB2 0.03 -0.04 0.17 -0.04 3.95 4.07 1xmiE1 SER 459 HB3 0.04 0.32 0.26 -0.04 3.93 4.51 1xmiE1 THR 460 H 0.03 0.13 0.19 -0.55 8.28 8.09 1xmiE1 THR 460 HA 0.04 -0.02 0.57 -0.75 4.39 4.23 1xmiE1 THR 460 HB 0.04 0.04 0.17 -0.04 4.32 4.53 1xmiE1 THR 460 HG23 0.03 0.01 0.07 -0.04 1.22 1.29 1xmiE1 GLY 461 H 0.03 0.06 0.22 -0.55 8.43 8.19 1xmiE1 GLY 461 HA2 0.03 -0.02 0.33 -0.51 4.01 3.84 1xmiE1 GLY 461 HA3 0.01 0.19 0.44 -0.51 4.01 4.14 1xmiE1 ALA 462 H 0.03 0.42 -0.22 -0.55 8.40 8.08 1xmiE1 ALA 462 HA -0.02 -0.00 0.45 -0.75 4.34 4.01 1xmiE1 ALA 462 HB3 0.04 -0.00 -0.13 -0.04 1.41 1.27 1xmiE1 GLY 463 H 0.05 -0.11 -0.19 -0.55 8.43 7.63 1xmiE1 GLY 463 HA2 0.08 -0.04 0.14 -0.51 4.01 3.68 1xmiE1 GLY 463 HA3 0.04 0.42 0.76 -0.51 4.01 4.71 1xmiE1 LYS 464 H 0.06 0.02 -0.02 -0.55 8.42 7.92 1xmiE1 LYS 464 HA 0.04 0.20 0.32 -0.75 4.32 4.12 1xmiE1 LYS 464 HB2 0.07 -0.10 0.05 -0.04 1.87 1.85 1xmiE1 LYS 464 HB3 0.06 0.09 -0.07 -0.04 1.79 1.84 1xmiE1 LYS 464 HG2 0.05 0.10 -0.25 -0.04 1.46 1.32 1xmiE1 LYS 464 HG3 0.05 -0.14 -0.10 -0.04 1.46 1.23 1xmiE1 LYS 464 HD2 0.06 0.11 -0.16 -0.04 1.69 1.66 1xmiE1 LYS 464 HD3 0.05 0.07 -0.28 -0.04 1.68 1.48 1xmiE1 LYS 464 HE2 0.07 -0.14 -0.04 -0.04 2.99 2.84 1xmiE1 LYS 464 HE3 0.07 0.09 -0.02 -0.04 2.99 3.08 1xmiE1 THR 465 H 0.09 0.07 -0.04 -0.55 8.28 7.85 1xmiE1 THR 465 HA 0.11 0.13 0.43 -0.75 4.39 4.30 1xmiE1 THR 465 HB 0.12 -0.04 0.02 -0.04 4.32 4.38 1xmiE1 THR 465 HG23 0.16 0.03 -0.09 -0.04 1.22 1.28 1xmiE1 SER 466 H 0.14 -0.00 -0.44 -0.55 8.46 7.61 1xmiE1 SER 466 HA 0.28 0.05 0.24 -0.75 4.49 4.31 1xmiE1 SER 466 HB2 0.11 0.11 -0.07 -0.04 3.95 4.06 1xmiE1 SER 466 HB3 0.02 0.05 -0.14 -0.04 3.93 3.82 1xmiE1 LEU 467 H 0.03 0.41 -0.45 -0.55 8.37 7.82 1xmiE1 LEU 467 HA -0.03 0.04 0.34 -0.75 4.35 3.95 1xmiE1 LEU 467 HB2 0.02 0.07 0.01 -0.04 1.64 1.69 1xmiE1 LEU 467 HB3 0.02 0.16 0.06 -0.04 1.64 1.83 1xmiE1 LEU 467 HG 0.05 -0.01 -0.28 -0.04 1.64 1.36 1xmiE1 LEU 467 HD13 0.15 -0.00 -0.12 -0.04 0.93 0.91 1xmiE1 LEU 467 HD23 -0.06 -0.00 -0.16 -0.04 0.89 0.63 1xmiE1 LEU 468 H 0.01 0.31 -0.22 -0.55 8.37 7.92 1xmiE1 LEU 468 HA -0.06 0.08 0.40 -0.75 4.35 4.02 1xmiE1 LEU 468 HB2 0.01 0.08 0.15 -0.04 1.64 1.84 1xmiE1 LEU 468 HB3 -0.17 -0.00 -0.10 -0.04 1.64 1.32 1xmiE1 LEU 468 HG 0.04 0.02 -0.07 -0.04 1.64 1.58 1xmiE1 LEU 468 HD13 0.03 0.03 -0.13 -0.04 0.93 0.82 1xmiE1 LEU 468 HD23 0.18 -0.01 -0.18 -0.04 0.89 0.84 1xmiE1 MET 469 H -0.02 0.48 -0.20 -0.55 8.47 8.18 1xmiE1 MET 469 HA -0.11 0.03 0.33 -0.75 4.52 4.03 1xmiE1 MET 469 HB2 0.07 0.13 0.05 -0.04 2.15 2.36 1xmiE1 MET 469 HB3 0.13 -0.05 -0.10 -0.04 2.03 1.96 1xmiE1 MET 469 HG2 0.14 0.13 -0.12 -0.04 2.63 2.74 1xmiE1 MET 469 HG3 0.51 -0.06 -0.13 -0.04 2.56 2.85 1xmiE1 MET 469 HE3 0.10 -0.01 -0.08 -0.04 2.10 2.06 1xmiE1 MET 470 H -0.13 0.44 -0.36 -0.55 8.47 7.88 1xmiE1 MET 470 HA -0.19 0.15 0.55 -0.75 4.52 4.28 1xmiE1 MET 470 HB2 -0.22 -0.04 -0.04 -0.04 2.15 1.81 1xmiE1 MET 470 HB3 -0.10 0.10 -0.00 -0.04 2.03 1.98 1xmiE1 MET 470 HG2 -0.08 0.00 -0.21 -0.04 2.63 2.30 1xmiE1 MET 470 HG3 -0.15 0.27 -0.10 -0.04 2.56 2.55 1xmiE1 MET 470 HE3 -0.07 -0.00 -0.18 -0.04 2.10 1.80 1xmiE1 ILE 471 H -0.10 0.34 -0.23 -0.55 8.25 7.71 1xmiE1 ILE 471 HA -0.16 0.06 0.42 -0.75 4.18 3.75 1xmiE1 ILE 471 HB -0.15 0.10 0.09 -0.04 1.89 1.88 1xmiE1 ILE 471 HG12 -0.16 -0.02 -0.09 -0.04 1.49 1.18 1xmiE1 ILE 471 HG13 -0.06 0.04 -0.03 -0.04 1.21 1.12 1xmiE1 ILE 471 HG23 -0.53 -0.01 -0.18 -0.04 0.93 0.17 1xmiE1 ILE 471 HD13 0.03 -0.04 -0.16 -0.04 0.88 0.68 1xmiE1 MET 472 H -0.12 0.31 -0.29 -0.55 8.47 7.83 1xmiE1 MET 472 HA -0.03 0.11 0.51 -0.75 4.52 4.35 1xmiE1 MET 472 HB2 -0.15 -0.03 0.07 -0.04 2.15 2.00 1xmiE1 MET 472 HB3 -0.09 -0.04 0.02 -0.04 2.03 1.88 1xmiE1 MET 472 HG2 -0.11 0.02 -0.06 -0.04 2.63 2.44 1xmiE1 MET 472 HG3 -0.21 0.06 -0.09 -0.04 2.56 2.28 1xmiE1 MET 472 HE3 -0.88 0.01 -0.28 -0.04 2.10 0.90 1xmiE1 GLY 473 H -0.05 0.20 -0.55 -0.55 8.43 7.48 1xmiE1 GLY 473 HA2 -0.02 0.14 0.21 -0.51 4.01 3.83 1xmiE1 GLY 473 HA3 -0.00 0.10 0.45 -0.51 4.01 4.04 1xmiE1 GLU 474 H -0.04 0.32 -0.11 -0.55 8.60 8.23 1xmiE1 GLU 474 HA 0.06 0.07 0.43 -0.75 4.29 4.10 1xmiE1 GLU 474 HB2 0.14 -0.06 -0.03 -0.04 2.09 2.10 1xmiE1 GLU 474 HB3 0.29 -0.06 0.01 -0.04 1.99 2.18 1xmiE1 GLU 474 HG2 0.00 0.07 -0.11 -0.04 2.34 2.26 1xmiE1 GLU 474 HG3 0.06 -0.09 -0.03 -0.04 2.34 2.24 1xmiE1 LEU 475 H -0.21 0.27 -0.28 -0.55 8.37 7.60 1xmiE1 LEU 475 HA -0.45 0.15 0.73 -0.75 4.35 4.03 1xmiE1 LEU 475 HB2 -1.83 -0.05 -0.22 -0.04 1.64 -0.51 1xmiE1 LEU 475 HB3 -0.58 -0.05 -0.24 -0.04 1.64 0.73 1xmiE1 LEU 475 HG -0.46 0.08 -0.47 -0.04 1.64 0.75 1xmiE1 LEU 475 HD13 -1.15 -0.02 -0.32 -0.04 0.93 -0.60 1xmiE1 LEU 475 HD23 -0.61 -0.04 -0.23 -0.04 0.89 -0.03 1xmiE1 GLU 476 H -0.15 0.18 0.06 -0.55 8.60 8.13 1xmiE1 GLU 476 HA -0.08 0.26 0.84 -0.75 4.29 4.55 1xmiE1 GLU 476 HB2 -0.02 -0.07 0.03 -0.04 2.09 1.98 1xmiE1 GLU 476 HB3 -0.02 0.10 -0.00 -0.04 1.99 2.02 1xmiE1 GLU 476 HG2 -0.04 0.11 -0.18 -0.04 2.34 2.20 1xmiE1 GLU 476 HG3 -0.03 -0.02 -0.17 -0.04 2.34 2.08 1xmiE1 PRO 477 HA -0.07 0.01 0.62 -0.51 4.44 4.48 1xmiE1 PRO 477 HB2 -0.03 0.15 -0.07 -0.04 2.28 2.29 1xmiE1 PRO 477 HB3 -0.07 -0.05 -0.02 -0.04 2.02 1.84 1xmiE1 PRO 477 HG2 -0.02 0.05 0.02 -0.04 2.03 2.03 1xmiE1 PRO 477 HG3 -0.04 0.02 -0.02 -0.04 2.03 1.95 1xmiE1 PRO 477 HD2 -0.04 0.09 0.21 -0.04 3.68 3.90 1xmiE1 PRO 477 HD3 -0.06 0.21 0.15 -0.04 3.65 3.91 1xmiE1 SER 478 H -0.01 0.56 0.50 -0.55 8.46 8.97 1xmiE1 SER 478 HA 0.09 0.15 0.80 -0.75 4.49 4.77 1xmiE1 SER 478 HB2 0.11 -0.04 0.05 -0.04 3.95 4.03 1xmiE1 SER 478 HB3 0.30 0.03 0.09 -0.04 3.93 4.31 1xmiE1 GLU 479 H 0.02 0.27 0.24 -0.55 8.60 8.57 1xmiE1 GLU 479 HA 0.08 0.14 0.73 -0.75 4.29 4.49 1xmiE1 GLU 479 HB2 0.26 -0.02 -0.18 -0.04 2.09 2.11 1xmiE1 GLU 479 HB3 0.08 -0.06 0.10 -0.04 1.99 2.07 1xmiE1 GLU 479 HG2 0.09 0.05 0.08 -0.04 2.34 2.52 1xmiE1 GLU 479 HG3 0.12 0.03 0.15 -0.04 2.34 2.60 1xmiE1 GLY 480 H 0.03 0.08 0.14 -0.55 8.43 8.13 1xmiE1 GLY 480 HA2 -0.01 -0.02 0.31 -0.51 4.01 3.78 1xmiE1 GLY 480 HA3 -0.02 0.18 0.27 -0.51 4.01 3.92 1xmiE1 LYS 481 H -0.05 0.43 0.27 -0.55 8.42 8.51 1xmiE1 LYS 481 HA -0.03 0.20 0.94 -0.75 4.32 4.68 1xmiE1 ILE 482 H -0.04 0.25 0.15 -0.55 8.25 8.06 1xmiE1 ILE 482 HA -0.07 0.31 1.07 -0.75 4.18 4.73 1xmiE1 ILE 482 HB -0.00 0.01 0.11 -0.04 1.89 1.97 1xmiE1 ILE 482 HG12 -0.07 -0.01 -0.06 -0.04 1.49 1.30 1xmiE1 ILE 482 HG13 -0.07 -0.09 -0.41 -0.04 1.21 0.60 1xmiE1 ILE 482 HG23 0.13 0.01 -0.19 -0.04 0.93 0.84 1xmiE1 ILE 482 HD13 -0.04 0.01 -0.12 -0.04 0.88 0.69 1xmiE1 LYS 483 H -0.03 0.75 0.29 -0.55 8.42 8.87 1xmiE1 LYS 483 HA -0.05 0.19 0.99 -0.75 4.32 4.70 1xmiE1 LYS 483 HB2 -0.03 -0.08 0.14 -0.04 1.87 1.85 1xmiE1 LYS 483 HB3 -0.02 0.01 -0.02 -0.04 1.79 1.72 1xmiE1 LYS 483 HG2 -0.03 0.04 -0.06 -0.04 1.46 1.36 1xmiE1 LYS 483 HG3 -0.04 -0.03 -0.44 -0.04 1.46 0.91 1xmiE1 LYS 483 HD2 -0.04 -0.02 -0.14 -0.04 1.69 1.45 1xmiE1 LYS 483 HD3 -0.02 -0.01 -0.07 -0.04 1.68 1.53 1xmiE1 LYS 483 HE2 -0.02 0.00 -0.06 -0.04 2.99 2.87 1xmiE1 LYS 483 HE3 -0.03 0.02 -0.09 -0.04 2.99 2.85 1xmiE1 HIS 484 H -0.20 0.38 0.17 -0.55 8.41 8.22 1xmiE1 HIS 484 HA -0.00 0.25 0.39 -0.75 4.63 4.51 1xmiE1 HIS 484 HB2 0.01 0.03 0.06 -0.04 3.26 3.32 1xmiE1 HIS 484 HB3 0.01 0.03 0.18 -0.04 3.20 3.37 1xmiE1 HIS 484 HD2 -0.01 0.02 -0.29 -0.04 6.97 6.65 1xmiE1 HIS 484 HE1 -0.03 0.03 -0.01 -0.04 7.75 7.69 1xmiE1 SER 485 H 0.06 0.24 0.18 -0.55 8.46 8.40 1xmiE1 SER 485 HA -0.08 0.20 0.98 -0.75 4.49 4.84 1xmiE1 SER 485 HB2 -0.02 -0.01 0.06 -0.04 3.95 3.94 1xmiE1 SER 485 HB3 -0.04 0.02 -0.04 -0.04 3.93 3.82 1xmiE1 GLY 486 H -0.01 0.12 0.16 -0.55 8.43 8.15 1xmiE1 GLY 486 HA2 0.01 0.00 0.33 -0.51 4.01 3.84 1xmiE1 GLY 486 HA3 0.02 0.14 0.61 -0.51 4.01 4.27 1xmiE1 ARG 487 H 0.00 0.09 0.22 -0.55 8.46 8.22 1xmiE1 ARG 487 HA 0.01 0.13 0.58 -0.75 4.34 4.31 1xmiE1 ARG 487 HB2 -0.02 -0.05 0.23 -0.04 1.90 2.02 1xmiE1 ARG 487 HB3 -0.02 0.14 0.04 -0.04 1.80 1.92 1xmiE1 ARG 487 HG2 0.01 0.02 0.04 -0.04 1.67 1.69 1xmiE1 ARG 487 HG3 0.01 -0.07 0.06 -0.04 1.67 1.62 1xmiE1 ARG 487 HD2 0.01 0.12 0.06 -0.04 3.22 3.37 1xmiE1 ARG 487 HD3 0.02 -0.03 0.04 -0.04 3.22 3.21 1xmiE1 ILE 488 H -0.00 0.19 0.22 -0.55 8.25 8.10 1xmiE1 ILE 488 HA -0.09 0.32 1.02 -0.75 4.18 4.67 1xmiE1 ILE 488 HB 0.01 -0.03 0.09 -0.04 1.89 1.92 1xmiE1 ILE 488 HG12 -0.03 -0.03 -0.16 -0.04 1.49 1.23 1xmiE1 ILE 488 HG13 0.03 0.01 -0.42 -0.04 1.21 0.78 1xmiE1 ILE 488 HG23 -0.00 -0.02 -0.27 -0.04 0.93 0.59 1xmiE1 ILE 488 HD13 0.07 0.00 -0.14 -0.04 0.88 0.77 1xmiE1 SER 489 H -0.23 0.68 0.35 -0.55 8.46 8.71 1xmiE1 SER 489 HA 0.04 0.14 0.90 -0.75 4.49 4.81 1xmiE1 SER 489 HB2 -0.22 0.01 -0.05 -0.04 3.95 3.65 1xmiE1 SER 489 HB3 -0.32 -0.05 0.11 -0.04 3.93 3.62 1xmiE1 PHE 490 H 0.20 0.25 0.12 -0.55 8.34 8.36 1xmiE1 PHE 490 HA 0.05 0.27 1.03 -0.75 4.62 5.21 1xmiE1 PHE 490 HB2 0.03 0.01 -0.16 -0.04 3.15 3.00 1xmiE1 PHE 490 HB3 0.05 0.01 0.08 -0.04 3.06 3.16 1xmiE1 PHE 490 HD2 0.04 0.13 -0.03 -0.04 7.28 7.38 1xmiE1 PHE 490 HE2 0.04 -0.04 -0.11 -0.04 7.38 7.22 1xmiE1 PHE 490 HZ 0.06 -0.12 -0.07 -0.04 7.32 7.15 1xmiE1 CYS 491 H 0.07 0.78 0.35 -0.55 8.50 9.15 1xmiE1 CYS 491 HA -0.23 0.16 0.91 -0.75 4.58 4.67 1xmiE1 CYS 491 HB2 -0.01 0.05 0.01 -0.04 2.97 2.98 1xmiE1 CYS 491 HB3 -0.06 -0.13 0.20 -0.04 2.97 2.94 1xmiE1 SER 492 H -0.42 0.20 0.07 -0.55 8.46 7.76 1xmiE1 SER 492 HA -0.38 0.03 0.47 -0.75 4.49 3.86 1xmiE1 SER 492 HB2 -0.54 0.01 0.03 -0.04 3.95 3.41 1xmiE1 SER 492 HB3 -0.25 0.15 0.11 -0.04 3.93 3.90 1xmiE1 GLN 493 H 0.04 0.01 0.15 -0.55 8.47 8.13 1xmiE1 GLN 493 HA -0.01 0.30 0.55 -0.75 4.36 4.44 1xmiE1 GLN 493 HB2 0.08 -0.09 0.08 -0.04 2.15 2.18 1xmiE1 GLN 493 HB3 0.06 -0.03 0.05 -0.04 2.02 2.06 1xmiE1 GLN 493 HG2 0.06 0.22 -0.11 -0.04 2.40 2.52 1xmiE1 GLN 493 HG3 0.09 -0.08 0.05 -0.04 2.39 2.42 1xmiE1 GLN 493 HE21 0.06 -0.05 -0.01 -0.04 6.97 6.94 1xmiE1 GLN 493 HE22 0.06 0.06 -0.00 -0.04 7.69 7.77 1xmiE1 PHE 494 H 0.14 -0.01 -0.10 -0.55 8.34 7.82 1xmiE1 PHE 494 HA -0.09 0.05 0.57 -0.75 4.62 4.39 1xmiE1 PHE 494 HB2 -0.03 -0.03 0.03 -0.04 3.15 3.08 1xmiE1 PHE 494 HB3 -0.04 -0.02 0.06 -0.04 3.06 3.02 1xmiE1 PHE 494 HD2 -0.02 -0.03 -0.10 -0.04 7.28 7.09 1xmiE1 PHE 494 HE2 0.03 -0.02 -0.08 -0.04 7.38 7.27 1xmiE1 PHE 494 HZ 0.07 -0.02 -0.05 -0.04 7.32 7.28 1xmiE1 SER 495 H -0.52 0.12 0.08 -0.55 8.46 7.59 1xmiE1 SER 495 HA -0.24 0.15 0.67 -0.75 4.49 4.32 1xmiE1 SER 495 HB2 -0.39 -0.08 0.06 -0.04 3.95 3.50 1xmiE1 SER 495 HB3 -0.25 0.07 -0.28 -0.04 3.93 3.43 1xmiE1 TRP 496 H -0.02 0.24 0.13 -0.55 7.97 7.77 1xmiE1 TRP 496 HA -0.37 0.05 0.56 -0.75 4.62 4.10 1xmiE1 TRP 496 HB2 0.09 -0.02 -0.09 -0.04 3.23 3.16 1xmiE1 TRP 496 HB3 -0.06 0.06 0.09 -0.04 3.23 3.27 1xmiE1 TRP 496 HD1 0.10 -0.08 -0.05 -0.04 7.22 7.16 1xmiE1 TRP 496 HE1 0.04 -0.01 -0.15 -0.04 10.20 10.05 1xmiE1 TRP 496 HE3 -0.00 0.02 -0.01 -0.04 7.59 7.56 1xmiE1 TRP 496 HZ2 0.03 -0.02 -0.06 -0.04 7.44 7.35 1xmiE1 TRP 496 HZ3 0.03 0.07 -0.01 -0.04 7.13 7.18 1xmiE1 TRP 496 HH2 0.03 0.03 -0.03 -0.04 7.19 7.18 1xmiE1 ILE 497 H -0.06 0.10 0.11 -0.55 8.25 7.85 1xmiE1 ILE 497 HA -0.51 0.20 0.86 -0.75 4.18 3.98 1xmiE1 ILE 497 HB -0.12 -0.24 -0.02 -0.04 1.89 1.47 1xmiE1 ILE 497 HG12 -0.18 -0.00 -0.46 -0.04 1.49 0.81 1xmiE1 ILE 497 HG13 -0.12 -0.02 -0.13 -0.04 1.21 0.89 1xmiE1 ILE 497 HG23 -0.16 0.07 -0.12 -0.04 0.93 0.69 1xmiE1 ILE 497 HD13 -0.18 0.05 -0.11 -0.04 0.88 0.60 1xmiE1 MET 498 H -0.64 0.17 0.01 -0.55 8.47 7.47 1xmiE1 MET 498 HA -0.16 0.06 0.50 -0.75 4.52 4.16 1xmiE1 MET 498 HB2 -0.44 -0.02 0.00 -0.04 2.15 1.66 1xmiE1 MET 498 HB3 -0.17 0.18 -0.20 -0.04 2.03 1.80 1xmiE1 MET 498 HG2 -0.01 0.01 0.01 -0.04 2.63 2.60 1xmiE1 MET 498 HG3 -0.29 -0.06 -0.03 -0.04 2.56 2.14 1xmiE1 MET 498 HE3 -0.10 0.03 -0.07 -0.04 2.10 1.92 1xmiE1 PRO 499 HA -0.04 0.14 0.65 -0.51 4.44 4.68 1xmiE1 PRO 499 HB2 -0.00 0.02 0.06 -0.04 2.28 2.32 1xmiE1 PRO 499 HB3 -0.00 -0.01 0.13 -0.04 2.02 2.09 1xmiE1 PRO 499 HG2 0.05 0.05 0.10 -0.04 2.03 2.19 1xmiE1 PRO 499 HG3 0.04 -0.05 0.10 -0.04 2.03 2.08 1xmiE1 PRO 499 HD2 0.05 0.12 0.20 -0.04 3.68 4.00 1xmiE1 PRO 499 HD3 0.10 0.12 0.18 -0.04 3.65 4.01 1xmiE1 GLY 500 H -0.06 0.84 0.37 -0.55 8.43 9.03 1xmiE1 GLY 500 HA2 -0.06 -0.04 0.29 -0.51 4.01 3.69 1xmiE1 GLY 500 HA3 -0.07 0.17 0.81 -0.51 4.01 4.41 1xmiE1 THR 501 H -0.08 0.07 0.09 -0.55 8.28 7.82 1xmiE1 THR 501 HA -0.08 0.34 0.61 -0.75 4.39 4.50 1xmiE1 THR 501 HB -0.07 -0.01 -0.25 -0.04 4.32 3.94 1xmiE1 THR 501 HG23 -0.08 -0.07 -0.00 -0.04 1.22 1.03 1xmiE1 ILE 502 H -0.04 0.33 0.18 -0.55 8.25 8.17 1xmiE1 ILE 502 HA -0.04 0.10 0.42 -0.75 4.18 3.90 1xmiE1 ILE 502 HB 0.06 0.02 0.18 -0.04 1.89 2.10 1xmiE1 ILE 502 HG12 0.03 -0.01 0.01 -0.04 1.49 1.48 1xmiE1 ILE 502 HG13 -0.02 0.01 0.07 -0.04 1.21 1.23 1xmiE1 ILE 502 HG23 0.05 0.00 -0.09 -0.04 0.93 0.84 1xmiE1 ILE 502 HD13 0.14 0.01 0.01 -0.04 0.88 1.00 1xmiE1 LYS 503 H -0.00 0.40 0.07 -0.55 8.42 8.34 1xmiE1 LYS 503 HA 0.09 0.07 0.43 -0.75 4.32 4.15 1xmiE1 LYS 503 HB2 -0.06 0.01 0.14 -0.04 1.87 1.93 1xmiE1 LYS 503 HB3 -0.12 -0.03 0.05 -0.04 1.79 1.65 1xmiE1 LYS 503 HG2 -0.35 0.00 -0.17 -0.04 1.46 0.90 1xmiE1 LYS 503 HG3 -0.61 -0.00 -0.01 -0.04 1.46 0.80 1xmiE1 LYS 503 HD2 -0.24 0.01 -0.09 -0.04 1.69 1.33 1xmiE1 LYS 503 HD3 -0.39 0.02 -0.10 -0.04 1.68 1.16 1xmiE1 LYS 503 HE2 -0.89 -0.01 -0.06 -0.04 2.99 1.99 1xmiE1 LYS 503 HE3 -0.32 -0.02 -0.04 -0.04 2.99 2.57 1xmiE1 GLU 504 H -0.09 0.05 -0.28 -0.55 8.60 7.74 1xmiE1 GLU 504 HA -0.10 0.03 0.37 -0.75 4.29 3.83 1xmiE1 GLU 504 HB2 -0.09 -0.15 0.09 -0.04 2.09 1.90 1xmiE1 GLU 504 HB3 -0.08 0.12 -0.07 -0.04 1.99 1.91 1xmiE1 GLU 504 HG2 -0.07 0.05 0.02 -0.04 2.34 2.31 1xmiE1 GLU 504 HG3 -0.10 -0.02 -0.01 -0.04 2.34 2.17 1xmiE1 ASN 505 H -0.10 0.56 -0.27 -0.55 8.53 8.18 1xmiE1 ASN 505 HA -0.21 -0.00 0.42 -0.75 4.76 4.22 1xmiE1 ASN 505 HB2 -0.12 0.07 0.14 -0.04 2.88 2.93 1xmiE1 ASN 505 HB3 -0.17 0.01 -0.08 -0.04 2.79 2.50 1xmiE1 ASN 505 HD21 -0.18 0.30 -0.33 -0.04 7.03 6.79 1xmiE1 ASN 505 HD22 -0.13 0.28 -0.43 -0.04 7.74 7.41 1xmiE1 ILE 506 H -0.05 0.39 -0.20 -0.55 8.25 7.84 1xmiE1 ILE 506 HA -0.04 0.08 0.50 -0.75 4.18 3.96 1xmiE1 ILE 506 HB 0.14 0.00 0.12 -0.04 1.89 2.11 1xmiE1 ILE 506 HG12 -0.02 0.01 -0.02 -0.04 1.49 1.42 1xmiE1 ILE 506 HG13 -0.02 0.04 0.00 -0.04 1.21 1.20 1xmiE1 ILE 506 HG23 -0.03 -0.02 -0.29 -0.04 0.93 0.55 1xmiE1 ILE 506 HD13 0.03 -0.05 -0.11 -0.04 0.88 0.71 1xmiE1 ILE 507 H -0.13 0.56 0.02 -0.55 8.25 8.16 1xmiE1 ILE 507 HA -0.47 0.04 0.34 -0.75 4.18 3.33 1xmiE1 ILE 507 HB -0.11 -0.05 0.08 -0.04 1.89 1.77 1xmiE1 ILE 507 HG12 -0.23 0.26 0.03 -0.04 1.49 1.50 1xmiE1 ILE 507 HG13 -0.09 -0.13 -0.09 -0.04 1.21 0.87 1xmiE1 ILE 507 HG23 0.00 -0.06 -0.24 -0.04 0.93 0.59 1xmiE1 ILE 507 HD13 -0.52 -0.01 -0.10 -0.04 0.88 0.20 1xmiE1 ALA 508 H -0.07 0.53 -0.14 -0.55 8.40 8.17 1xmiE1 ALA 508 HA -0.02 0.00 0.31 -0.75 4.34 3.87 1xmiE1 ALA 508 HB3 0.02 0.08 -0.05 -0.04 1.41 1.42 1xmiE1 GLY 509 H 0.01 0.05 -0.18 -0.55 8.43 7.76 1xmiE1 GLY 509 HA2 0.04 -0.08 0.31 -0.51 4.01 3.77 1xmiE1 GLY 509 HA3 0.06 0.15 0.53 -0.51 4.01 4.25 1xmiE1 VAL 510 H 0.10 0.42 -0.35 -0.55 8.24 7.86 1xmiE1 VAL 510 HA 0.09 0.03 0.46 -0.75 4.13 3.95 1xmiE1 VAL 510 HB 0.14 -0.08 0.11 -0.04 2.12 2.25 1xmiE1 VAL 510 HG13 0.09 0.01 0.06 -0.04 0.97 1.09 1xmiE1 VAL 510 HG23 0.29 0.07 -0.06 -0.04 0.95 1.21 1xmiE1 SER 511 H 0.10 0.09 0.13 -0.55 8.46 8.23 1xmiE1 SER 511 HA 0.10 0.03 0.39 -0.75 4.49 4.26 1xmiE1 SER 511 HB2 0.08 0.05 -0.04 -0.04 3.95 4.01 1xmiE1 SER 511 HB3 0.07 -0.00 0.10 -0.04 3.93 4.05 1xmiE1 TYR 512 H 0.20 0.07 0.15 -0.55 8.29 8.15 1xmiE1 TYR 512 HA 0.12 0.09 0.36 -0.75 4.56 4.38 1xmiE1 TYR 512 HB2 -0.05 0.05 0.07 -0.04 3.06 3.09 1xmiE1 TYR 512 HB3 -0.00 -0.02 0.10 -0.04 2.98 3.02 1xmiE1 TYR 512 HD2 -0.14 0.04 -0.10 -0.04 7.15 6.91 1xmiE1 TYR 512 HE2 -0.46 0.00 -0.07 -0.04 6.85 6.28 1xmiE1 ASP 513 H -0.20 0.25 0.10 -0.55 8.40 8.00 1xmiE1 ASP 513 HA -0.15 0.13 0.75 -0.75 4.63 4.60 1xmiE1 ASP 513 HB2 -0.02 0.20 -0.06 -0.04 2.71 2.79 1xmiE1 ASP 513 HB3 -0.03 0.03 0.17 -0.04 2.70 2.83 1xmiE1 GLU 514 H -0.22 0.24 0.07 -0.55 8.60 8.14 1xmiE1 GLU 514 HA -0.24 0.07 0.32 -0.75 4.29 3.69 1xmiE1 GLU 514 HB2 0.21 0.05 0.07 -0.04 2.09 2.38 1xmiE1 GLU 514 HB3 0.06 0.02 0.15 -0.04 1.99 2.17 1xmiE1 GLU 514 HG2 0.11 0.04 -0.03 -0.04 2.34 2.42 1xmiE1 GLU 514 HG3 0.12 0.03 -0.40 -0.04 2.34 2.05 1xmiE1 TYR 515 H 0.12 0.10 -0.09 -0.55 8.29 7.87 1xmiE1 TYR 515 HA 0.01 0.09 0.41 -0.75 4.56 4.32 1xmiE1 TYR 515 HB2 -0.01 0.01 0.09 -0.04 3.06 3.11 1xmiE1 TYR 515 HB3 -0.02 -0.02 0.09 -0.04 2.98 2.98 1xmiE1 TYR 515 HD2 -0.01 -0.01 -0.05 -0.04 7.15 7.04 1xmiE1 TYR 515 HE2 -0.01 0.04 -0.03 -0.04 6.85 6.80 1xmiE1 ARG 516 H 0.07 0.06 -0.16 -0.55 8.46 7.88 1xmiE1 ARG 516 HA -0.15 0.10 0.41 -0.75 4.34 3.94 1xmiE1 ARG 516 HB2 -0.04 -0.05 0.10 -0.04 1.90 1.88 1xmiE1 ARG 516 HB3 -0.08 0.05 0.11 -0.04 1.80 1.84 1xmiE1 ARG 516 HG2 -0.37 0.03 -0.10 -0.04 1.67 1.18 1xmiE1 ARG 516 HG3 -0.16 0.00 0.05 -0.04 1.67 1.53 1xmiE1 ARG 516 HD2 -0.18 -0.08 0.02 -0.04 3.22 2.95 1xmiE1 ARG 516 HD3 -0.54 -0.03 0.02 -0.04 3.22 2.63 1xmiE1 TYR 517 H 0.17 0.54 -0.15 -0.55 8.29 8.29 1xmiE1 TYR 517 HA 0.27 0.10 0.38 -0.75 4.56 4.55 1xmiE1 TYR 517 HB2 0.05 0.01 0.05 -0.04 3.06 3.13 1xmiE1 TYR 517 HB3 -0.04 0.03 0.11 -0.04 2.98 3.03 1xmiE1 TYR 517 HD2 -0.05 0.06 -0.09 -0.04 7.15 7.02 1xmiE1 TYR 517 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.77 1xmiE1 ARG 518 H 0.06 0.59 -0.07 -0.55 8.46 8.49 1xmiE1 ARG 518 HA -0.13 -0.03 0.41 -0.75 4.34 3.84 1xmiE1 ARG 518 HB2 -0.04 0.12 0.14 -0.04 1.90 2.07 1xmiE1 ARG 518 HB3 -0.03 -0.05 0.02 -0.04 1.80 1.70 1xmiE1 ARG 518 HG2 0.19 0.04 0.10 -0.04 1.67 1.96 1xmiE1 ARG 518 HG3 0.10 -0.04 -0.00 -0.04 1.67 1.69 1xmiE1 ARG 518 HD2 0.07 0.00 -0.01 -0.04 3.22 3.24 1xmiE1 ARG 518 HD3 0.05 -0.04 0.01 -0.04 3.22 3.20 1xmiE1 SER 519 H -0.20 0.46 -0.25 -0.55 8.46 7.92 1xmiE1 SER 519 HA -0.17 -0.00 0.51 -0.75 4.49 4.07 1xmiE1 SER 519 HB2 -0.32 0.15 0.20 -0.04 3.95 3.93 1xmiE1 SER 519 HB3 -0.18 0.06 -0.02 -0.04 3.93 3.74 1xmiE1 VAL 520 H -0.10 0.46 -0.16 -0.55 8.24 7.89 1xmiE1 VAL 520 HA -0.07 0.06 0.40 -0.75 4.13 3.77 1xmiE1 VAL 520 HB 0.01 0.07 0.16 -0.04 2.12 2.32 1xmiE1 VAL 520 HG13 0.01 0.01 -0.12 -0.04 0.97 0.83 1xmiE1 VAL 520 HG23 0.04 0.04 -0.07 -0.04 0.95 0.93 1xmiE1 ILE 521 H -0.26 0.56 -0.09 -0.55 8.25 7.90 1xmiE1 ILE 521 HA -0.14 0.06 0.32 -0.75 4.18 3.67 1xmiE1 ILE 521 HB -0.16 -0.15 -0.11 -0.04 1.89 1.42 1xmiE1 ILE 521 HG12 -0.38 0.11 0.04 -0.04 1.49 1.23 1xmiE1 ILE 521 HG13 -0.16 0.13 -0.01 -0.04 1.21 1.12 1xmiE1 ILE 521 HG23 -0.56 0.05 -0.04 -0.04 0.93 0.34 1xmiE1 ILE 521 HD13 -0.08 -0.04 -0.12 -0.04 0.88 0.60 1xmiE1 LYS 522 H -0.12 0.48 -0.33 -0.55 8.42 7.90 1xmiE1 LYS 522 HA -0.07 -0.09 0.59 -0.75 4.32 4.00 1xmiE1 LYS 522 HB2 -0.08 0.21 0.19 -0.04 1.87 2.15 1xmiE1 LYS 522 HB3 -0.08 0.16 0.15 -0.04 1.79 1.97 1xmiE1 LYS 522 HG2 -0.05 0.00 -0.05 -0.04 1.46 1.32 1xmiE1 LYS 522 HG3 -0.05 -0.10 0.06 -0.04 1.46 1.33 1xmiE1 LYS 522 HD2 -0.06 0.02 0.00 -0.04 1.69 1.61 1xmiE1 LYS 522 HD3 -0.06 0.03 0.00 -0.04 1.68 1.62 1xmiE1 LYS 522 HE2 -0.03 0.00 -0.01 -0.04 2.99 2.91 1xmiE1 LYS 522 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1xmiE1 ALA 523 H -0.08 0.61 -0.05 -0.55 8.40 8.33 1xmiE1 ALA 523 HA -0.05 0.01 0.33 -0.75 4.34 3.87 1xmiE1 ALA 523 HB3 -0.06 0.02 0.02 -0.04 1.41 1.34 1xmiE1 CYS 524 H -0.05 0.45 -0.30 -0.55 8.50 8.05 1xmiE1 CYS 524 HA 0.01 0.13 0.73 -0.75 4.58 4.70 1xmiE1 CYS 524 HB2 -0.04 0.02 0.00 -0.04 2.97 2.92 1xmiE1 CYS 524 HB3 -0.00 -0.05 0.11 -0.04 2.97 2.99 1xmiE1 GLN 525 H -0.04 0.39 -0.52 -0.55 8.47 7.76 1xmiE1 GLN 525 HA -0.04 0.02 0.35 -0.75 4.36 3.95 1xmiE1 GLN 525 HB2 -0.00 0.13 -0.22 -0.04 2.15 2.02 1xmiE1 GLN 525 HB3 -0.02 -0.11 0.20 -0.04 2.02 2.05 1xmiE1 GLN 525 HG2 -0.03 0.02 0.02 -0.04 2.40 2.37 1xmiE1 GLN 525 HG3 -0.02 0.11 -0.17 -0.04 2.39 2.27 1xmiE1 GLN 525 HE21 -0.02 -0.08 -0.00 -0.04 6.97 6.82 1xmiE1 GLN 525 HE22 -0.02 0.08 -0.08 -0.04 7.69 7.62 1xmiE1 LEU 526 H -0.06 0.87 0.07 -0.55 8.37 8.71 1xmiE1 LEU 526 HA -0.03 0.16 0.90 -0.75 4.35 4.62 1xmiE1 LEU 526 HB2 -0.08 0.05 0.02 -0.04 1.64 1.59 1xmiE1 LEU 526 HB3 -0.04 -0.08 0.08 -0.04 1.64 1.56 1xmiE1 LEU 526 HG -0.03 0.19 -0.34 -0.04 1.64 1.43 1xmiE1 LEU 526 HD13 -0.05 0.00 -0.23 -0.04 0.93 0.62 1xmiE1 LEU 526 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 1xmiE1 GLU 527 H -0.05 0.20 -0.10 -0.55 8.60 8.11 1xmiE1 GLU 527 HA -0.04 0.09 0.32 -0.75 4.29 3.90 1xmiE1 GLU 527 HB2 -0.05 0.05 0.09 -0.04 2.09 2.14 1xmiE1 GLU 527 HB3 -0.04 0.05 -0.06 -0.04 1.99 1.90 1xmiE1 GLU 527 HG2 -0.03 0.03 -0.02 -0.04 2.34 2.28 1xmiE1 GLU 527 HG3 -0.04 -0.02 -0.02 -0.04 2.34 2.22 1xmiE1 GLU 528 H -0.05 0.15 -0.11 -0.55 8.60 8.04 1xmiE1 GLU 528 HA -0.07 0.12 0.45 -0.75 4.29 4.04 1xmiE1 ASP 529 H -0.07 0.08 -0.43 -0.55 8.40 7.43 1xmiE1 ASP 529 HA -0.18 0.06 0.41 -0.75 4.63 4.16 1xmiE1 ASP 529 HB2 -0.03 0.14 0.10 -0.04 2.71 2.88 1xmiE1 ASP 529 HB3 0.01 0.00 -0.00 -0.04 2.70 2.67 1xmiE1 ILE 530 H -0.04 0.41 -0.19 -0.55 8.25 7.88 1xmiE1 ILE 530 HA 0.10 0.12 0.51 -0.75 4.18 4.15 1xmiE1 ILE 530 HB 0.01 0.09 0.11 -0.04 1.89 2.06 1xmiE1 ILE 530 HG12 0.11 -0.07 -0.06 -0.04 1.49 1.43 1xmiE1 ILE 530 HG13 0.06 -0.02 -0.06 -0.04 1.21 1.15 1xmiE1 ILE 530 HG23 0.09 -0.02 -0.31 -0.04 0.93 0.65 1xmiE1 ILE 530 HD13 0.02 0.01 -0.09 -0.04 0.88 0.78 1xmiE1 SER 531 H -0.06 0.47 -0.06 -0.55 8.46 8.26 1xmiE1 SER 531 HA -0.01 0.05 0.30 -0.75 4.49 4.08 1xmiE1 SER 531 HB2 -0.03 -0.02 0.07 -0.04 3.95 3.93 1xmiE1 SER 531 HB3 -0.02 -0.03 0.09 -0.04 3.93 3.92 1xmiE1 LYS 532 H -0.26 0.22 -0.54 -0.55 8.42 7.29 1xmiE1 LYS 532 HA -0.15 0.02 0.46 -0.75 4.32 3.90 1xmiE1 LYS 532 HB2 -0.36 0.27 0.14 -0.04 1.87 1.88 1xmiE1 LYS 532 HB3 -0.83 -0.02 0.01 -0.04 1.79 0.91 1xmiE1 LYS 532 HG2 -0.14 -0.01 0.06 -0.04 1.46 1.32 1xmiE1 LYS 532 HG3 -0.19 -0.04 0.01 -0.04 1.46 1.19 1xmiE1 LYS 532 HD2 -0.14 -0.01 -0.18 -0.04 1.69 1.31 1xmiE1 LYS 532 HD3 -0.07 -0.02 -0.01 -0.04 1.68 1.54 1xmiE1 LYS 532 HE2 -0.06 -0.02 -0.02 -0.04 2.99 2.86 1xmiE1 LYS 532 HE3 -0.35 0.04 -0.03 -0.04 2.99 2.61 1xmiE1 PHE 533 H -0.43 0.26 -0.13 -0.55 8.34 7.49 1xmiE1 PHE 533 HA -0.00 0.05 0.59 -0.75 4.62 4.51 1xmiE1 PHE 533 HB2 -0.00 0.09 0.12 -0.04 3.15 3.31 1xmiE1 PHE 533 HB3 -0.01 -0.14 0.08 -0.04 3.06 2.95 1xmiE1 PHE 533 HD2 -0.01 0.05 0.06 -0.04 7.28 7.35 1xmiE1 PHE 533 HE2 -0.01 -0.03 0.01 -0.04 7.38 7.31 1xmiE1 PHE 533 HZ -0.01 -0.04 0.03 -0.04 7.32 7.26 1xmiE1 ALA 534 H 0.13 0.15 0.19 -0.55 8.40 8.33 1xmiE1 ALA 534 HA 0.05 0.18 0.51 -0.75 4.34 4.33 1xmiE1 ALA 534 HB3 0.04 0.01 0.11 -0.04 1.41 1.53 1xmiE1 GLU 535 H 0.10 0.04 -0.22 -0.55 8.60 7.97 1xmiE1 GLU 535 HA 0.02 0.18 0.61 -0.75 4.29 4.35 1xmiE1 GLU 535 HB2 -0.00 -0.02 -0.04 -0.04 2.09 1.98 1xmiE1 GLU 535 HB3 -0.01 -0.03 -0.24 -0.04 1.99 1.66 1xmiE1 GLU 535 HG2 -0.00 0.06 -0.04 -0.04 2.34 2.31 1xmiE1 GLU 535 HG3 -0.00 -0.03 -0.05 -0.04 2.34 2.22 1xmiE1 LYS 536 H 0.14 0.31 -0.64 -0.55 8.42 7.68 1xmiE1 LYS 536 HA 0.12 0.51 0.35 -0.75 4.32 4.55 1xmiE1 LYS 536 HB2 0.04 -0.07 -0.06 -0.04 1.87 1.74 1xmiE1 LYS 536 HB3 0.06 -0.03 0.05 -0.04 1.79 1.83 1xmiE1 LYS 536 HG2 0.05 0.26 -0.05 -0.04 1.46 1.67 1xmiE1 LYS 536 HG3 0.04 0.07 -0.27 -0.04 1.46 1.25 1xmiE1 LYS 536 HD2 0.04 -0.06 -0.05 -0.04 1.69 1.58 1xmiE1 LYS 536 HD3 0.03 0.04 -0.03 -0.04 1.68 1.67 1xmiE1 LYS 536 HE2 0.02 0.05 -0.05 -0.04 2.99 2.97 1xmiE1 LYS 536 HE3 0.02 -0.08 -0.04 -0.04 2.99 2.86 1xmiE1 ASP 537 H 0.05 0.16 0.19 -0.55 8.40 8.26 1xmiE1 ASP 537 HA 0.09 0.08 0.54 -0.75 4.63 4.58 1xmiE1 ASP 537 HB2 0.01 0.05 0.14 -0.04 2.71 2.87 1xmiE1 ASP 537 HB3 -0.03 -0.06 0.03 -0.04 2.70 2.60 1xmiE1 ASN 538 H 0.01 0.65 -0.17 -0.55 8.53 8.47 1xmiE1 ASN 538 HA -0.05 0.06 0.62 -0.75 4.76 4.64 1xmiE1 ASN 538 HB2 -0.03 0.11 0.13 -0.04 2.88 3.04 1xmiE1 ASN 538 HB3 -0.05 -0.03 0.14 -0.04 2.79 2.80 1xmiE1 ASN 538 HD21 -0.05 -0.02 -0.00 -0.04 7.03 6.91 1xmiE1 ASN 538 HD22 -0.03 0.10 0.03 -0.04 7.74 7.80 1xmiE1 ILE 539 H -0.04 0.22 -0.37 -0.55 8.25 7.52 1xmiE1 ILE 539 HA -0.09 0.13 0.88 -0.75 4.18 4.34 1xmiE1 ILE 539 HB -0.14 -0.09 -0.04 -0.04 1.89 1.58 1xmiE1 ILE 539 HG12 -0.49 -0.02 -0.04 -0.04 1.49 0.89 1xmiE1 ILE 539 HG13 -0.29 0.16 -0.32 -0.04 1.21 0.73 1xmiE1 ILE 539 HG23 -0.34 0.04 -0.04 -0.04 0.93 0.54 1xmiE1 ILE 539 HD13 -0.14 -0.05 0.05 -0.04 0.88 0.70 1xmiE1 VAL 540 H -0.10 0.12 0.09 -0.55 8.24 7.80 1xmiE1 VAL 540 HA -0.08 -0.01 0.00 -0.75 4.13 3.28 1xmiE1 VAL 540 HB -0.06 0.06 -0.10 -0.04 2.12 1.98 1xmiE1 VAL 540 HG13 -0.05 -0.01 -0.06 -0.04 0.97 0.81 1xmiE1 VAL 540 HG23 -0.06 -0.00 0.04 -0.04 0.95 0.88 1xmiE1 LEU 541 H -0.08 0.86 0.25 -0.55 8.37 8.85 1xmiE1 LEU 541 HA -0.08 0.10 0.71 -0.75 4.35 4.33 1xmiE1 LEU 541 HB2 -0.09 0.15 0.02 -0.04 1.64 1.68 1xmiE1 LEU 541 HB3 -0.08 -0.05 0.13 -0.04 1.64 1.60 1xmiE1 LEU 541 HG -0.10 -0.03 -0.24 -0.04 1.64 1.22 1xmiE1 LEU 541 HD13 -0.08 0.00 -0.14 -0.04 0.93 0.67 1xmiE1 LEU 541 HD23 -0.09 -0.01 -0.09 -0.04 0.89 0.66 1xmiE1 GLY 542 H -0.04 0.10 0.11 -0.55 8.43 8.05 1xmiE1 GLY 542 HA2 -0.03 0.11 0.81 -0.51 4.01 4.39 1xmiE1 GLY 542 HA3 -0.02 0.02 0.33 -0.51 4.01 3.84 1xmiE1 GLU 543 H 0.02 0.10 0.12 -0.55 8.60 8.29 1xmiE1 GLU 543 HA 0.02 0.42 0.51 -0.75 4.29 4.48 1xmiE1 GLU 543 HB2 0.11 0.04 0.09 -0.04 2.09 2.29 1xmiE1 GLU 543 HB3 0.07 -0.06 0.16 -0.04 1.99 2.12 1xmiE1 GLU 543 HG2 0.13 -0.03 -0.02 -0.04 2.34 2.38 1xmiE1 GLU 543 HG3 0.15 0.00 -0.32 -0.04 2.34 2.13 1xmiE1 GLY 544 H 0.07 0.34 0.19 -0.55 8.43 8.49 1xmiE1 GLY 544 HA2 0.12 0.02 0.38 -0.51 4.01 4.02 1xmiE1 GLY 544 HA3 0.06 0.15 0.79 -0.51 4.01 4.50 1xmiE1 GLY 545 H -0.02 0.28 -0.38 -0.55 8.43 7.76 1xmiE1 GLY 545 HA2 -0.05 0.12 0.25 -0.51 4.01 3.82 1xmiE1 GLY 545 HA3 -0.06 0.07 0.45 -0.51 4.01 3.97 1xmiE1 ILE 546 H -0.01 0.03 -0.14 -0.55 8.25 7.58 1xmiE1 ILE 546 HA 0.00 0.12 0.55 -0.75 4.18 4.10 1xmiE1 THR 547 H 0.00 0.13 0.11 -0.55 8.28 7.97 1xmiE1 THR 547 HA 0.01 -0.01 0.29 -0.75 4.39 3.94 1xmiE1 THR 547 HB -0.02 -0.08 -0.16 -0.04 4.32 4.03 1xmiE1 THR 547 HG23 -0.05 0.10 0.01 -0.04 1.22 1.24 1xmiE1 LEU 548 H -0.00 0.27 -0.77 -0.55 8.37 7.32 1xmiE1 LEU 548 HA 0.04 0.12 0.85 -0.75 4.35 4.60 1xmiE1 LEU 548 HB2 -0.02 0.26 -0.01 -0.04 1.64 1.82 1xmiE1 LEU 548 HB3 -0.00 -0.05 -0.03 -0.04 1.64 1.52 1xmiE1 LEU 548 HG -0.02 0.06 -0.21 -0.04 1.64 1.42 1xmiE1 LEU 548 HD13 -0.05 -0.02 -0.10 -0.04 0.93 0.73 1xmiE1 LEU 548 HD23 0.05 -0.00 -0.03 -0.04 0.89 0.87 1xmiE1 SER 549 H 0.04 0.10 0.12 -0.55 8.46 8.18 1xmiE1 SER 549 HA 0.04 0.18 0.70 -0.75 4.49 4.66 1xmiE1 SER 549 HB2 0.05 -0.01 0.19 -0.04 3.95 4.14 1xmiE1 SER 549 HB3 0.04 0.13 0.12 -0.04 3.93 4.18 1xmiE1 GLY 550 H 0.07 0.19 0.20 -0.55 8.43 8.34 1xmiE1 GLY 550 HA2 -0.00 0.16 0.48 -0.51 4.01 4.13 1xmiE1 GLY 550 HA3 0.18 0.09 0.38 -0.51 4.01 4.14 1xmiE1 GLY 551 H 0.08 0.08 -0.07 -0.55 8.43 7.97 1xmiE1 GLY 551 HA2 0.09 0.13 0.36 -0.51 4.01 4.08 1xmiE1 GLY 551 HA3 0.07 0.06 0.27 -0.51 4.01 3.89 1xmiE1 GLN 552 H 0.03 0.03 -0.27 -0.55 8.47 7.71 1xmiE1 GLN 552 HA 0.01 0.11 0.47 -0.75 4.36 4.20 1xmiE1 GLN 552 HB2 0.02 0.00 0.14 -0.04 2.15 2.27 1xmiE1 GLN 552 HB3 0.02 0.07 -0.04 -0.04 2.02 2.03 1xmiE1 GLN 552 HG2 0.02 0.05 0.05 -0.04 2.40 2.49 1xmiE1 GLN 552 HG3 0.02 -0.06 0.04 -0.04 2.39 2.35 1xmiE1 GLN 552 HE21 0.12 0.09 0.05 -0.04 6.97 7.18 1xmiE1 GLN 552 HE22 0.03 -0.02 0.04 -0.04 7.69 7.70 1xmiE1 ARG 553 H -0.03 0.47 -0.17 -0.55 8.46 8.18 1xmiE1 ARG 553 HA -0.09 0.05 0.40 -0.75 4.34 3.94 1xmiE1 ARG 553 HB2 -0.12 0.04 0.12 -0.04 1.90 1.89 1xmiE1 ARG 553 HB3 -0.17 0.02 -0.11 -0.04 1.80 1.50 1xmiE1 ARG 553 HG2 -0.09 -0.06 -0.04 -0.04 1.67 1.43 1xmiE1 ARG 553 HG3 -0.06 0.09 -0.08 -0.04 1.67 1.59 1xmiE1 ARG 553 HD2 -0.15 0.04 -0.05 -0.04 3.22 3.02 1xmiE1 ARG 553 HD3 -0.07 0.12 0.13 -0.04 3.22 3.36 1xmiE1 ALA 554 H -0.06 0.45 -0.23 -0.55 8.40 8.02 1xmiE1 ALA 554 HA -0.12 0.04 0.42 -0.75 4.34 3.93 1xmiE1 ALA 554 HB3 -0.01 0.06 0.08 -0.04 1.41 1.50 1xmiE1 ARG 555 H -0.01 0.35 -0.25 -0.55 8.46 7.99 1xmiE1 ARG 555 HA 0.01 0.05 0.47 -0.75 4.34 4.12 1xmiE1 ARG 555 HB2 -0.00 -0.02 0.15 -0.04 1.90 1.99 1xmiE1 ARG 555 HB3 0.00 0.11 0.01 -0.04 1.80 1.88 1xmiE1 ARG 555 HG2 0.06 -0.07 0.00 -0.04 1.67 1.62 1xmiE1 ARG 555 HG3 0.04 0.16 0.08 -0.04 1.67 1.90 1xmiE1 ARG 555 HD2 0.02 0.53 0.09 -0.04 3.22 3.82 1xmiE1 ARG 555 HD3 0.04 -0.17 -0.02 -0.04 3.22 3.03 1xmiE1 ILE 556 H -0.04 0.61 -0.04 -0.55 8.25 8.24 1xmiE1 ILE 556 HA -0.04 -0.01 0.44 -0.75 4.18 3.82 1xmiE1 ILE 556 HB -0.08 0.08 0.13 -0.04 1.89 1.98 1xmiE1 ILE 556 HG12 -0.02 -0.05 0.01 -0.04 1.49 1.38 1xmiE1 ILE 556 HG13 -0.02 -0.01 0.05 -0.04 1.21 1.19 1xmiE1 ILE 556 HG23 -0.10 0.01 -0.17 -0.04 0.93 0.62 1xmiE1 ILE 556 HD13 -0.02 -0.02 -0.10 -0.04 0.88 0.70 1xmiE1 SER 557 H -0.09 0.57 -0.22 -0.55 8.46 8.18 1xmiE1 SER 557 HA -0.08 0.08 0.44 -0.75 4.49 4.18 1xmiE1 SER 557 HB2 -0.13 -0.00 0.09 -0.04 3.95 3.86 1xmiE1 SER 557 HB3 -0.11 0.10 0.13 -0.04 3.93 4.01 1xmiE1 LEU 558 H -0.05 0.47 -0.17 -0.55 8.37 8.07 1xmiE1 LEU 558 HA -0.04 0.01 0.52 -0.75 4.35 4.10 1xmiE1 LEU 558 HB2 -0.09 0.03 0.09 -0.04 1.64 1.63 1xmiE1 LEU 558 HB3 -0.01 0.09 0.13 -0.04 1.64 1.81 1xmiE1 LEU 558 HG 0.01 0.01 -0.24 -0.04 1.64 1.37 1xmiE1 LEU 558 HD13 -0.07 -0.02 -0.06 -0.04 0.93 0.75 1xmiE1 LEU 558 HD23 0.10 -0.01 -0.10 -0.04 0.89 0.84 1xmiE1 ALA 559 H -0.02 0.61 -0.16 -0.55 8.40 8.28 1xmiE1 ALA 559 HA 0.01 -0.01 0.34 -0.75 4.34 3.93 1xmiE1 ALA 559 HB3 -0.03 0.01 0.05 -0.04 1.41 1.41 1xmiE1 ARG 560 H -0.00 0.57 -0.15 -0.55 8.46 8.32 1xmiE1 ARG 560 HA 0.06 0.20 0.49 -0.75 4.34 4.34 1xmiE1 ARG 560 HB2 -0.05 0.01 0.14 -0.04 1.90 1.96 1xmiE1 ARG 560 HB3 -0.00 0.06 0.18 -0.04 1.80 1.99 1xmiE1 ARG 560 HG2 0.08 -0.06 -0.21 -0.04 1.67 1.45 1xmiE1 ARG 560 HG3 0.00 0.13 0.03 -0.04 1.67 1.79 1xmiE1 ARG 560 HD2 0.08 -0.06 0.03 -0.04 3.22 3.23 1xmiE1 ARG 560 HD3 0.06 -0.08 0.01 -0.04 3.22 3.17 1xmiE1 ALA 561 H 0.05 0.35 -0.22 -0.55 8.40 8.04 1xmiE1 ALA 561 HA 0.14 -0.01 0.36 -0.75 4.34 4.07 1xmiE1 ALA 561 HB3 0.08 0.00 -0.05 -0.04 1.41 1.41 1xmiE1 VAL 562 H 0.10 0.47 -0.24 -0.55 8.24 8.02 1xmiE1 VAL 562 HA 0.10 0.06 0.38 -0.75 4.13 3.92 1xmiE1 VAL 562 HB 0.03 0.02 0.06 -0.04 2.12 2.19 1xmiE1 VAL 562 HG13 -0.08 -0.02 -0.18 -0.04 0.97 0.65 1xmiE1 VAL 562 HG23 -0.03 0.00 -0.11 -0.04 0.95 0.77 1xmiE1 TYR 563 H 0.21 0.65 -0.04 -0.55 8.29 8.56 1xmiE1 TYR 563 HA 0.04 -0.09 0.34 -0.75 4.56 4.10 1xmiE1 TYR 563 HB2 0.06 -0.08 0.03 -0.04 3.06 3.02 1xmiE1 TYR 563 HB3 0.08 0.25 0.07 -0.04 2.98 3.34 1xmiE1 TYR 563 HD2 0.08 0.07 -0.22 -0.04 7.15 7.04 1xmiE1 TYR 563 HE2 0.08 -0.05 -0.12 -0.04 6.85 6.72 1xmiE1 LYS 564 H 0.25 0.37 -0.30 -0.55 8.42 8.19 1xmiE1 LYS 564 HA 0.14 -0.10 0.40 -0.75 4.32 4.00 1xmiE1 LYS 564 HB2 0.15 0.00 0.08 -0.04 1.87 2.07 1xmiE1 LYS 564 HB3 0.15 0.16 0.08 -0.04 1.79 2.15 1xmiE1 LYS 564 HG2 -0.01 -0.05 -0.32 -0.04 1.46 1.03 1xmiE1 LYS 564 HG3 0.04 0.04 -0.29 -0.04 1.46 1.20 1xmiE1 LYS 564 HD2 0.09 0.01 0.02 -0.04 1.69 1.77 1xmiE1 LYS 564 HD3 0.07 -0.04 0.02 -0.04 1.68 1.69 1xmiE1 LYS 564 HE2 0.01 0.08 -0.13 -0.04 2.99 2.92 1xmiE1 LYS 564 HE3 0.05 -0.06 0.01 -0.04 2.99 2.94 1xmiE1 ASP 565 H 0.02 0.03 0.18 -0.55 8.40 8.08 1xmiE1 ASP 565 HA 0.11 0.17 0.69 -0.75 4.63 4.85 1xmiE1 ASP 565 HB2 -0.03 0.00 0.16 -0.04 2.71 2.81 1xmiE1 ASP 565 HB3 0.01 -0.09 0.14 -0.04 2.70 2.73 1xmiE1 ALA 566 H 0.08 0.36 0.18 -0.55 8.40 8.47 1xmiE1 ALA 566 HA -0.07 0.02 0.70 -0.75 4.34 4.23 1xmiE1 ALA 566 HB3 -0.45 0.07 -0.34 -0.04 1.41 0.65 1xmiE1 ASP 567 H -0.06 0.31 0.28 -0.55 8.40 8.39 1xmiE1 ASP 567 HA 0.05 0.18 0.85 -0.75 4.63 4.96 1xmiE1 ASP 567 HB2 0.02 0.14 0.15 -0.04 2.71 2.98 1xmiE1 ASP 567 HB3 0.04 -0.10 0.03 -0.04 2.70 2.63 1xmiE1 LEU 568 H -0.10 0.41 0.21 -0.55 8.37 8.34 1xmiE1 LEU 568 HA 0.08 0.29 0.91 -0.75 4.35 4.88 1xmiE1 LEU 568 HB2 0.04 -0.00 -0.19 -0.04 1.64 1.45 1xmiE1 LEU 568 HB3 -0.01 -0.02 0.01 -0.04 1.64 1.58 1xmiE1 LEU 568 HG 0.01 -0.05 -0.30 -0.04 1.64 1.25 1xmiE1 LEU 568 HD13 0.08 0.02 -0.17 -0.04 0.93 0.81 1xmiE1 LEU 568 HD23 -0.07 -0.01 -0.17 -0.04 0.89 0.61 1xmiE1 TYR 569 H 0.24 0.60 0.27 -0.55 8.29 8.85 1xmiE1 TYR 569 HA 0.07 0.21 1.08 -0.75 4.56 5.17 1xmiE1 TYR 569 HB2 0.04 0.04 0.14 -0.04 3.06 3.23 1xmiE1 TYR 569 HB3 0.05 -0.05 -0.08 -0.04 2.98 2.86 1xmiE1 TYR 569 HD2 0.04 0.03 -0.18 -0.04 7.15 7.01 1xmiE1 TYR 569 HE2 0.03 0.24 0.02 -0.04 6.85 7.09 1xmiE1 LEU 570 H 0.17 0.92 0.36 -0.55 8.37 9.27 1xmiE1 LEU 570 HA 0.14 0.16 1.02 -0.75 4.35 4.91 1xmiE1 LEU 570 HB2 0.24 -0.04 0.16 -0.04 1.64 1.96 1xmiE1 LEU 570 HB3 0.12 -0.08 0.01 -0.04 1.64 1.65 1xmiE1 LEU 570 HG 0.03 0.08 -0.19 -0.04 1.64 1.51 1xmiE1 LEU 570 HD13 -0.12 -0.03 -0.10 -0.04 0.93 0.65 1xmiE1 LEU 570 HD23 0.02 0.01 -0.24 -0.04 0.89 0.63 1xmiE1 LEU 571 H 0.13 0.80 0.36 -0.55 8.37 9.11 1xmiE1 LEU 571 HA 0.06 0.17 0.94 -0.75 4.35 4.78 1xmiE1 LEU 571 HB2 0.09 0.07 0.20 -0.04 1.64 1.95 1xmiE1 LEU 571 HB3 -0.01 -0.09 0.03 -0.04 1.64 1.53 1xmiE1 LEU 571 HG -0.00 -0.04 -0.09 -0.04 1.64 1.47 1xmiE1 LEU 571 HD13 0.11 -0.00 -0.33 -0.04 0.93 0.67 1xmiE1 LEU 571 HD23 0.08 0.03 -0.15 -0.04 0.89 0.80 1xmiE1 ASP 572 H 0.04 0.93 0.22 -0.55 8.40 9.05 1xmiE1 ASP 572 HA 0.10 -0.01 0.74 -0.75 4.63 4.71 1xmiE1 ASP 572 HB2 0.33 0.07 0.03 -0.04 2.71 3.10 1xmiE1 ASP 572 HB3 0.10 -0.10 0.19 -0.04 2.70 2.84 1xmiE1 SER 573 H 0.06 0.38 0.26 -0.55 8.46 8.62 1xmiE1 SER 573 HA 0.07 0.10 0.43 -0.75 4.49 4.34 1xmiE1 SER 573 HB2 0.08 -0.01 -0.05 -0.04 3.95 3.92 1xmiE1 SER 573 HB3 0.06 0.05 0.03 -0.04 3.93 4.03 1xmiE1 PRO 574 HA -0.18 0.26 0.24 -0.51 4.44 4.26 1xmiE1 PRO 574 HB2 -0.53 0.04 -0.03 -0.04 2.28 1.72 1xmiE1 PRO 574 HB3 -0.27 0.10 -0.10 -0.04 2.02 1.70 1xmiE1 PRO 574 HG2 -1.79 0.01 -0.10 -0.04 2.03 0.10 1xmiE1 PRO 574 HG3 -0.40 0.07 -0.10 -0.04 2.03 1.56 1xmiE1 PRO 574 HD2 -0.26 0.04 0.06 -0.04 3.68 3.48 1xmiE1 PRO 574 HD3 -0.13 0.09 -0.32 -0.04 3.65 3.25 1xmiE1 PHE 575 H -0.03 0.06 -0.43 -0.55 8.34 7.40 1xmiE1 PHE 575 HA 0.08 0.25 0.68 -0.75 4.62 4.87 1xmiE1 PHE 575 HB2 0.12 -0.02 -0.04 -0.04 3.15 3.17 1xmiE1 PHE 575 HB3 0.10 -0.04 0.07 -0.04 3.06 3.15 1xmiE1 PHE 575 HD2 0.12 -0.01 -0.09 -0.04 7.28 7.26 1xmiE1 PHE 575 HE2 0.06 0.05 -0.12 -0.04 7.38 7.33 1xmiE1 PHE 575 HZ 0.09 0.06 -0.10 -0.04 7.32 7.32 1xmiE1 GLY 576 H 0.14 0.34 -0.12 -0.55 8.43 8.24 1xmiE1 GLY 576 HA2 0.14 0.00 0.24 -0.51 4.01 3.88 1xmiE1 GLY 576 HA3 0.12 0.09 0.31 -0.51 4.01 4.02 1xmiE1 TYR 577 H 0.29 0.15 -0.46 -0.55 8.29 7.72 1xmiE1 TYR 577 HA 0.00 0.15 0.70 -0.75 4.56 4.66 1xmiE1 TYR 577 HB2 -0.01 0.10 -0.04 -0.04 3.06 3.07 1xmiE1 TYR 577 HB3 0.00 -0.13 -0.05 -0.04 2.98 2.76 1xmiE1 TYR 577 HD2 -0.04 -0.10 -0.10 -0.04 7.15 6.88 1xmiE1 TYR 577 HE2 -0.06 -0.01 -0.09 -0.04 6.85 6.65 1xmiE1 LEU 578 H 0.18 0.60 -0.15 -0.55 8.37 8.46 1xmiE1 LEU 578 HA 0.12 0.05 0.80 -0.75 4.35 4.57 1xmiE1 LEU 578 HB2 0.20 0.26 0.14 -0.04 1.64 2.21 1xmiE1 LEU 578 HB3 0.12 0.01 -0.02 -0.04 1.64 1.70 1xmiE1 LEU 578 HG 0.11 -0.07 -0.06 -0.04 1.64 1.58 1xmiE1 LEU 578 HD13 0.11 0.00 -0.07 -0.04 0.93 0.93 1xmiE1 LEU 578 HD23 0.26 0.01 -0.08 -0.04 0.89 1.05 1xmiE1 ASP 579 H 0.08 0.08 0.15 -0.55 8.40 8.17 1xmiE1 ASP 579 HA 0.09 0.17 0.65 -0.75 4.63 4.78 1xmiE1 ASP 579 HB2 0.07 -0.03 0.15 -0.04 2.71 2.85 1xmiE1 ASP 579 HB3 0.08 0.22 0.16 -0.04 2.70 3.11 1xmiE1 VAL 580 H 0.04 0.19 0.15 -0.55 8.24 8.06 1xmiE1 VAL 580 HA 0.02 0.11 0.31 -0.75 4.13 3.81 1xmiE1 VAL 580 HB 0.00 -0.01 0.14 -0.04 2.12 2.22 1xmiE1 VAL 580 HG13 -0.03 0.01 -0.10 -0.04 0.97 0.82 1xmiE1 VAL 580 HG23 -0.01 0.02 0.07 -0.04 0.95 0.99 1xmiE1 LEU 581 H 0.03 0.08 -0.15 -0.55 8.37 7.78 1xmiE1 LEU 581 HA -0.00 0.11 0.36 -0.75 4.35 4.06 1xmiE1 LEU 581 HB2 0.02 -0.03 0.08 -0.04 1.64 1.67 1xmiE1 LEU 581 HB3 -0.01 0.09 -0.01 -0.04 1.64 1.67 1xmiE1 LEU 581 HG 0.03 -0.09 0.03 -0.04 1.64 1.57 1xmiE1 LEU 581 HD13 0.06 0.03 0.01 -0.04 0.93 0.99 1xmiE1 LEU 581 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 1xmiE1 THR 582 H 0.02 0.05 -0.18 -0.55 8.28 7.63 1xmiE1 THR 582 HA -0.00 0.11 0.47 -0.75 4.39 4.22 1xmiE1 THR 582 HB 0.05 -0.01 0.07 -0.04 4.32 4.38 1xmiE1 THR 582 HG23 0.03 0.03 -0.03 -0.04 1.22 1.21 1xmiE1 GLU 583 H 0.02 0.47 -0.22 -0.55 8.60 8.33 1xmiE1 GLU 583 HA -0.13 0.05 0.45 -0.75 4.29 3.91 1xmiE1 GLU 583 HB2 0.07 0.07 0.01 -0.04 2.09 2.20 1xmiE1 GLU 583 HB3 -0.01 0.10 0.06 -0.04 1.99 2.10 1xmiE1 GLU 583 HG2 -0.12 0.01 -0.32 -0.04 2.34 1.86 1xmiE1 GLU 583 HG3 -0.46 -0.04 -0.04 -0.04 2.34 1.76 1xmiE1 LYS 584 H -0.03 0.48 -0.18 -0.55 8.42 8.14 1xmiE1 LYS 584 HA 0.02 -0.01 0.38 -0.75 4.32 3.95 1xmiE1 LYS 584 HB2 -0.01 0.12 0.19 -0.04 1.87 2.13 1xmiE1 LYS 584 HB3 0.01 0.00 -0.01 -0.04 1.79 1.74 1xmiE1 LYS 584 HG2 -0.03 -0.07 0.02 -0.04 1.46 1.34 1xmiE1 LYS 584 HG3 -0.04 0.12 0.07 -0.04 1.46 1.57 1xmiE1 LYS 584 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.54 1xmiE1 LYS 584 HD3 -0.02 0.03 -0.02 -0.04 1.68 1.63 1xmiE1 LYS 584 HE2 -0.06 -0.02 -0.02 -0.04 2.99 2.86 1xmiE1 LYS 584 HE3 -0.06 -0.05 -0.02 -0.04 2.99 2.82 1xmiE1 GLU 585 H -0.02 0.47 -0.12 -0.55 8.60 8.39 1xmiE1 GLU 585 HA -0.02 0.03 0.42 -0.75 4.29 3.97 1xmiE1 GLU 585 HB2 -0.02 0.05 0.17 -0.04 2.09 2.25 1xmiE1 GLU 585 HB3 -0.03 0.00 0.04 -0.04 1.99 1.96 1xmiE1 GLU 585 HG2 -0.02 -0.02 0.03 -0.04 2.34 2.28 1xmiE1 GLU 585 HG3 -0.02 0.12 0.10 -0.04 2.34 2.50 1xmiE1 ILE 586 H -0.04 0.56 -0.10 -0.55 8.25 8.12 1xmiE1 ILE 586 HA -0.01 0.16 0.61 -0.75 4.18 4.19 1xmiE1 ILE 586 HB 0.04 0.01 0.10 -0.04 1.89 2.00 1xmiE1 ILE 586 HG12 0.03 0.13 -0.01 -0.04 1.49 1.60 1xmiE1 ILE 586 HG13 0.02 -0.04 0.00 -0.04 1.21 1.14 1xmiE1 ILE 586 HG23 0.21 0.01 -0.09 -0.04 0.93 1.02 1xmiE1 ILE 586 HD13 0.08 -0.02 -0.09 -0.04 0.88 0.81 1xmiE1 PHE 587 H -0.16 0.68 -0.06 -0.55 8.34 8.25 1xmiE1 PHE 587 HA -0.21 -0.03 0.47 -0.75 4.62 4.11 1xmiE1 PHE 587 HB2 -0.68 -0.04 0.08 -0.04 3.15 2.48 1xmiE1 PHE 587 HB3 -0.23 0.11 0.13 -0.04 3.06 3.03 1xmiE1 PHE 587 HD2 -0.23 0.01 -0.08 -0.04 7.28 6.94 1xmiE1 PHE 587 HE2 -0.11 0.04 -0.10 -0.04 7.38 7.17 1xmiE1 PHE 587 HZ -0.05 0.10 -0.06 -0.04 7.32 7.27 1xmiE1 GLU 588 H -0.00 0.47 -0.27 -0.55 8.60 8.25 1xmiE1 GLU 588 HA -0.27 0.03 0.41 -0.75 4.29 3.71 1xmiE1 GLU 588 HB2 0.01 0.14 0.15 -0.04 2.09 2.35 1xmiE1 GLU 588 HB3 -0.05 0.07 0.15 -0.04 1.99 2.12 1xmiE1 GLU 588 HG2 -0.02 -0.04 -0.01 -0.04 2.34 2.24 1xmiE1 GLU 588 HG3 -0.06 0.00 -0.08 -0.04 2.34 2.17 1xmiE1 SER 589 H -0.07 0.68 0.10 -0.55 8.46 8.62 1xmiE1 SER 589 HA -0.08 0.01 0.32 -0.75 4.49 3.98 1xmiE1 SER 589 HB2 -0.05 -0.07 0.12 -0.04 3.95 3.90 1xmiE1 SER 589 HB3 -0.05 -0.04 0.16 -0.04 3.93 3.96 1xmiE1 CYS 590 H -0.08 0.57 -0.17 -0.55 8.50 8.28 1xmiE1 CYS 590 HA -0.07 0.09 0.81 -0.75 4.58 4.65 1xmiE1 CYS 590 HB2 -0.00 0.06 -0.09 -0.04 2.97 2.90 1xmiE1 CYS 590 HB3 0.04 0.08 0.12 -0.04 2.97 3.16 1xmiE1 VAL 591 H -0.10 0.26 0.11 -0.55 8.24 7.96 1xmiE1 VAL 591 HA -0.11 0.07 0.26 -0.75 4.13 3.60 1xmiE1 VAL 591 HB -0.39 0.12 0.15 -0.04 2.12 1.96 1xmiE1 VAL 591 HG13 -0.04 -0.00 -0.14 -0.04 0.97 0.75 1xmiE1 VAL 591 HG23 0.21 -0.02 -0.02 -0.04 0.95 1.07 1xmiE1 CYS 592 H -0.37 0.38 -0.09 -0.55 8.50 7.87 1xmiE1 CYS 592 HA -0.24 0.15 0.50 -0.75 4.58 4.24 1xmiE1 CYS 592 HB2 -0.34 0.16 0.21 -0.04 2.97 2.96 1xmiE1 CYS 592 HB3 -0.21 -0.04 0.02 -0.04 2.97 2.69 1xmiE1 LYS 593 H -0.16 0.12 -0.32 -0.55 8.42 7.51 1xmiE1 LYS 593 HA -0.08 0.17 0.82 -0.75 4.32 4.47 1xmiE1 LYS 593 HB2 -0.09 0.13 0.20 -0.04 1.87 2.07 1xmiE1 LYS 593 HB3 -0.07 -0.05 0.03 -0.04 1.79 1.66 1xmiE1 LYS 593 HG2 -0.08 0.01 -0.14 -0.04 1.46 1.22 1xmiE1 LYS 593 HG3 -0.10 0.19 -0.11 -0.04 1.46 1.39 1xmiE1 LYS 593 HD2 -0.06 -0.03 -0.06 -0.04 1.69 1.50 1xmiE1 LYS 593 HD3 -0.05 -0.02 -0.03 -0.04 1.68 1.54 1xmiE1 LYS 593 HE2 -0.06 -0.03 -0.10 -0.04 2.99 2.76 1xmiE1 LYS 593 HE3 -0.04 -0.05 -0.05 -0.04 2.99 2.81 1xmiE1 LEU 594 H -0.10 0.43 0.15 -0.55 8.37 8.30 1xmiE1 LEU 594 HA -0.07 -0.02 0.38 -0.75 4.35 3.89 1xmiE1 LEU 594 HB2 -0.08 0.02 0.24 -0.04 1.64 1.78 1xmiE1 LEU 594 HB3 -0.10 0.10 0.22 -0.04 1.64 1.82 1xmiE1 LEU 594 HG -0.10 0.05 -0.09 -0.04 1.64 1.46 1xmiE1 LEU 594 HD13 -0.09 -0.02 0.01 -0.04 0.93 0.79 1xmiE1 LEU 594 HD23 -0.08 -0.01 -0.10 -0.04 0.89 0.67 1xmiE1 MET 595 H -0.12 0.37 -0.34 -0.55 8.47 7.83 1xmiE1 MET 595 HA -0.15 0.14 0.76 -0.75 4.52 4.51 1xmiE1 MET 595 HB2 -0.16 0.17 0.01 -0.04 2.15 2.13 1xmiE1 MET 595 HB3 -0.27 -0.04 0.08 -0.04 2.03 1.77 1xmiE1 MET 595 HG2 -0.37 0.05 -0.12 -0.04 2.63 2.15 1xmiE1 MET 595 HG3 -0.17 -0.01 -0.18 -0.04 2.56 2.15 1xmiE1 MET 595 HE3 -0.46 0.00 -0.12 -0.04 2.10 1.48 1xmiE1 ALA 596 H -0.08 0.43 -0.56 -0.55 8.40 7.64 1xmiE1 ALA 596 HA -0.06 0.12 0.29 -0.75 4.34 3.94 1xmiE1 ALA 596 HB3 -0.05 0.04 0.13 -0.04 1.41 1.49 1xmiE1 ASN 597 H -0.04 0.08 -0.34 -0.55 8.53 7.69 1xmiE1 ASN 597 HA 0.00 0.10 0.58 -0.75 4.76 4.69 1xmiE1 ASN 597 HB2 -0.01 0.03 0.02 -0.04 2.88 2.88 1xmiE1 ASN 597 HB3 0.01 -0.03 0.09 -0.04 2.79 2.82 1xmiE1 ASN 597 HD21 0.00 -0.06 -0.00 -0.04 7.03 6.93 1xmiE1 ASN 597 HD22 0.01 0.01 0.04 -0.04 7.74 7.76 1xmiE1 LYS 598 H -0.03 0.55 -0.34 -0.55 8.42 8.05 1xmiE1 LYS 598 HA 0.08 0.10 0.88 -0.75 4.32 4.62 1xmiE1 LYS 598 HB2 -0.09 0.07 0.00 -0.04 1.87 1.81 1xmiE1 LYS 598 HB3 0.24 0.04 0.00 -0.04 1.79 2.04 1xmiE1 LYS 598 HG2 -0.02 -0.15 -0.13 -0.04 1.46 1.12 1xmiE1 LYS 598 HG3 -0.09 0.02 -0.01 -0.04 1.46 1.34 1xmiE1 LYS 598 HD2 0.24 0.10 0.09 -0.04 1.69 2.08 1xmiE1 LYS 598 HD3 0.09 -0.01 -0.11 -0.04 1.68 1.60 1xmiE1 LYS 598 HE2 0.08 -0.09 0.00 -0.04 2.99 2.94 1xmiE1 LYS 598 HE3 0.24 0.02 0.05 -0.04 2.99 3.25 1xmiE1 THR 599 H 0.12 0.18 0.31 -0.55 8.28 8.34 1xmiE1 THR 599 HA 0.08 0.25 0.77 -0.75 4.39 4.74 1xmiE1 THR 599 HB 0.11 0.02 0.31 -0.04 4.32 4.72 1xmiE1 THR 599 HG23 0.09 0.01 -0.01 -0.04 1.22 1.27 1xmiE1 ARG 600 H 0.08 0.64 0.38 -0.55 8.46 9.01 1xmiE1 ARG 600 HA 0.15 0.14 0.96 -0.75 4.34 4.84 1xmiE1 ARG 600 HB2 0.09 -0.08 -0.05 -0.04 1.90 1.82 1xmiE1 ARG 600 HB3 0.09 0.04 -0.09 -0.04 1.80 1.80 1xmiE1 ARG 600 HG2 0.05 0.07 0.04 -0.04 1.67 1.79 1xmiE1 ARG 600 HG3 0.04 -0.14 -0.08 -0.04 1.67 1.44 1xmiE1 ARG 600 HD2 -0.08 -0.13 -0.13 -0.04 3.22 2.84 1xmiE1 ARG 600 HD3 -0.02 0.37 -0.20 -0.04 3.22 3.32 1xmiE1 ILE 601 H 0.11 0.72 0.39 -0.55 8.25 8.91 1xmiE1 ILE 601 HA 0.05 0.26 1.02 -0.75 4.18 4.76 1xmiE1 ILE 601 HB 0.05 -0.05 0.14 -0.04 1.89 1.98 1xmiE1 ILE 601 HG12 0.01 0.02 -0.09 -0.04 1.49 1.39 1xmiE1 ILE 601 HG13 0.06 -0.01 -0.32 -0.04 1.21 0.90 1xmiE1 ILE 601 HG23 -0.02 -0.02 -0.17 -0.04 0.93 0.68 1xmiE1 ILE 601 HD13 0.04 -0.01 -0.14 -0.04 0.88 0.73 1xmiE1 LEU 602 H 0.08 0.82 0.35 -0.55 8.37 9.07 1xmiE1 LEU 602 HA 0.11 0.28 1.14 -0.75 4.35 5.12 1xmiE1 LEU 602 HB2 0.14 0.05 -0.06 -0.04 1.64 1.73 1xmiE1 LEU 602 HB3 0.15 0.02 0.09 -0.04 1.64 1.87 1xmiE1 LEU 602 HG 0.19 -0.07 -0.41 -0.04 1.64 1.31 1xmiE1 LEU 602 HD13 0.19 0.02 0.00 -0.04 0.93 1.11 1xmiE1 LEU 602 HD23 0.22 -0.01 -0.09 -0.04 0.89 0.97 1xmiE1 VAL 603 H 0.10 0.61 0.38 -0.55 8.24 8.78 1xmiE1 VAL 603 HA 0.09 0.27 0.95 -0.75 4.13 4.68 1xmiE1 VAL 603 HB 0.09 -0.18 0.32 -0.04 2.12 2.31 1xmiE1 VAL 603 HG13 0.08 -0.00 -0.09 -0.04 0.97 0.92 1xmiE1 VAL 603 HG23 0.08 0.00 -0.10 -0.04 0.95 0.89 1xmiE1 THR 604 H 0.11 0.80 0.40 -0.55 8.28 9.04 1xmiE1 THR 604 HA 0.15 0.03 0.78 -0.75 4.39 4.60 1xmiE1 THR 604 HB 0.27 0.11 -0.34 -0.04 4.32 4.32 1xmiE1 THR 604 HG23 0.15 0.04 -0.21 -0.04 1.22 1.15 1xmiE1 SER 605 H 0.07 0.03 0.18 -0.55 8.46 8.19 1xmiE1 SER 605 HA 0.07 0.35 0.82 -0.75 4.49 4.97 1xmiE1 SER 605 HB2 0.08 -0.08 -0.06 -0.04 3.95 3.85 1xmiE1 SER 605 HB3 0.08 0.23 -0.11 -0.04 3.93 4.08 1xmiE1 LYS 606 H -0.10 0.03 0.05 -0.55 8.42 7.85 1xmiE1 LYS 606 HA -0.13 0.11 0.53 -0.75 4.32 4.07 1xmiE1 LYS 606 HB2 -1.22 -0.01 0.11 -0.04 1.87 0.71 1xmiE1 LYS 606 HB3 -0.54 -0.01 0.04 -0.04 1.79 1.23 1xmiE1 LYS 606 HG2 -0.20 -0.12 0.07 -0.04 1.46 1.17 1xmiE1 LYS 606 HG3 -0.59 0.09 0.00 -0.04 1.46 0.93 1xmiE1 LYS 606 HD2 -0.15 0.06 -0.01 -0.04 1.69 1.54 1xmiE1 LYS 606 HD3 -0.16 -0.00 0.01 -0.04 1.68 1.48 1xmiE1 LYS 606 HE2 -0.00 -0.03 -0.12 -0.04 2.99 2.80 1xmiE1 LYS 606 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 1xmiE1 MET 607 H -0.08 0.22 0.20 -0.55 8.47 8.27 1xmiE1 MET 607 HA 0.03 0.13 0.39 -0.75 4.52 4.32 1xmiE1 MET 607 HB2 -0.09 0.02 0.17 -0.04 2.15 2.20 1xmiE1 MET 607 HB3 -0.12 0.00 0.02 -0.04 2.03 1.90 1xmiE1 MET 607 HG2 0.12 0.01 -0.00 -0.04 2.63 2.71 1xmiE1 MET 607 HG3 0.14 0.04 0.02 -0.04 2.56 2.72 1xmiE1 MET 607 HE3 0.22 0.02 -0.03 -0.04 2.10 2.27 1xmiE1 GLU 608 H -0.21 0.06 -0.18 -0.55 8.60 7.72 1xmiE1 GLU 608 HA -0.18 0.12 0.38 -0.75 4.29 3.85 1xmiE1 GLU 608 HB2 -0.16 -0.04 0.06 -0.04 2.09 1.91 1xmiE1 GLU 608 HB3 -0.21 0.01 -0.07 -0.04 1.99 1.68 1xmiE1 GLU 608 HG2 -0.00 0.06 -0.07 -0.04 2.34 2.28 1xmiE1 GLU 608 HG3 -0.07 0.03 0.04 -0.04 2.34 2.31 1xmiE1 HIS 609 H -0.30 0.16 -0.39 -0.55 8.41 7.33 1xmiE1 HIS 609 HA -0.51 0.13 0.40 -0.75 4.63 3.89 1xmiE1 HIS 609 HB2 -0.18 0.09 0.01 -0.04 3.26 3.14 1xmiE1 HIS 609 HB3 -0.22 0.07 -0.05 -0.04 3.20 2.95 1xmiE1 HIS 609 HD2 -1.21 0.01 -0.24 -0.04 6.97 5.48 1xmiE1 HIS 609 HE1 -0.14 -0.02 -0.04 -0.04 7.75 7.51 1xmiE1 LEU 610 H -0.04 0.29 -0.22 -0.55 8.37 7.85 1xmiE1 LEU 610 HA 0.10 0.07 0.42 -0.75 4.35 4.19 1xmiE1 LEU 610 HB2 0.04 0.07 0.11 -0.04 1.64 1.81 1xmiE1 LEU 610 HB3 0.24 -0.01 -0.09 -0.04 1.64 1.73 1xmiE1 LEU 610 HG 0.18 0.01 -0.09 -0.04 1.64 1.70 1xmiE1 LEU 610 HD13 0.10 0.02 -0.25 -0.04 0.93 0.76 1xmiE1 LEU 610 HD23 0.19 -0.01 -0.15 -0.04 0.89 0.87 1xmiE1 LYS 611 H -0.33 0.34 -0.20 -0.55 8.42 7.67 1xmiE1 LYS 611 HA -0.41 -0.04 0.40 -0.75 4.32 3.51 1xmiE1 LYS 611 HB2 -0.25 0.12 0.06 -0.04 1.87 1.76 1xmiE1 LYS 611 HB3 -0.28 -0.01 -0.00 -0.04 1.79 1.45 1xmiE1 LYS 611 HG2 -1.67 -0.05 -0.02 -0.04 1.46 -0.32 1xmiE1 LYS 611 HG3 -1.12 0.17 0.03 -0.04 1.46 0.50 1xmiE1 LYS 611 HD2 -0.27 -0.06 -0.06 -0.04 1.69 1.26 1xmiE1 LYS 611 HD3 -0.23 0.02 -0.04 -0.04 1.68 1.38 1xmiE1 LYS 611 HE2 -0.33 0.02 -0.09 -0.04 2.99 2.55 1xmiE1 LYS 611 HE3 -0.17 -0.12 -0.17 -0.04 2.99 2.49 1xmiE1 LYS 612 H 0.03 0.18 -0.38 -0.55 8.42 7.69 1xmiE1 LYS 612 HA 0.05 0.09 0.55 -0.75 4.32 4.26 1xmiE1 LYS 612 HB2 0.25 0.02 0.08 -0.04 1.87 2.17 1xmiE1 LYS 612 HB3 0.34 0.03 -0.05 -0.04 1.79 2.07 1xmiE1 LYS 612 HG2 0.05 -0.03 -0.02 -0.04 1.46 1.42 1xmiE1 LYS 612 HG3 0.04 0.05 0.09 -0.04 1.46 1.60 1xmiE1 LYS 612 HD2 0.04 0.03 -0.01 -0.04 1.69 1.70 1xmiE1 LYS 612 HD3 0.09 -0.05 -0.04 -0.04 1.68 1.64 1xmiE1 LYS 612 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.90 1xmiE1 LYS 612 HE3 0.03 -0.04 -0.03 -0.04 2.99 2.91 1xmiE1 ALA 613 H 0.10 0.14 -0.35 -0.55 8.40 7.74 1xmiE1 ALA 613 HA 0.10 0.02 0.51 -0.75 4.34 4.22 1xmiE1 ALA 613 HB3 0.12 0.05 0.08 -0.04 1.41 1.62 1xmiE1 ASP 614 H 0.07 0.27 0.40 -0.55 8.40 8.59 1xmiE1 ASP 614 HA 0.06 0.09 0.70 -0.75 4.63 4.72 1xmiE1 ASP 614 HB2 0.06 0.01 0.20 -0.04 2.71 2.94 1xmiE1 ASP 614 HB3 0.05 -0.05 0.12 -0.04 2.70 2.79 1xmiE1 LYS 615 H 0.08 0.46 0.28 -0.55 8.42 8.69 1xmiE1 LYS 615 HA 0.02 0.15 0.68 -0.75 4.32 4.41 1xmiE1 LYS 615 HB2 0.11 -0.04 0.03 -0.04 1.87 1.94 1xmiE1 LYS 615 HB3 0.08 -0.00 0.04 -0.04 1.79 1.87 1xmiE1 LYS 615 HG2 0.04 -0.00 -0.42 -0.04 1.46 1.04 1xmiE1 LYS 615 HG3 0.12 0.04 -0.02 -0.04 1.46 1.56 1xmiE1 LYS 615 HD2 -0.40 -0.04 0.03 -0.04 1.69 1.24 1xmiE1 LYS 615 HD3 -0.18 -0.01 0.04 -0.04 1.68 1.49 1xmiE1 LYS 615 HE2 -0.11 -0.10 0.04 -0.04 2.99 2.79 1xmiE1 LYS 615 HE3 -0.02 0.13 0.02 -0.04 2.99 3.09 1xmiE1 ILE 616 H 0.07 0.76 0.39 -0.55 8.25 8.92 1xmiE1 ILE 616 HA 0.13 0.23 1.03 -0.75 4.18 4.82 1xmiE1 ILE 616 HB 0.20 0.01 0.03 -0.04 1.89 2.09 1xmiE1 ILE 616 HG12 0.36 -0.03 -0.31 -0.04 1.49 1.47 1xmiE1 ILE 616 HG13 0.45 -0.05 -0.19 -0.04 1.21 1.38 1xmiE1 ILE 616 HG23 0.18 -0.03 -0.14 -0.04 0.93 0.90 1xmiE1 ILE 616 HD13 0.22 -0.02 -0.23 -0.04 0.88 0.81 1xmiE1 LEU 617 H 0.12 0.77 0.38 -0.55 8.37 9.09 1xmiE1 LEU 617 HA 0.21 0.31 1.07 -0.75 4.35 5.19 1xmiE1 LEU 617 HB2 -0.03 -0.04 -0.08 -0.04 1.64 1.45 1xmiE1 LEU 617 HB3 -0.02 -0.08 0.11 -0.04 1.64 1.60 1xmiE1 LEU 617 HG -0.13 0.00 -0.05 -0.04 1.64 1.43 1xmiE1 LEU 617 HD13 -0.11 -0.03 -0.17 -0.04 0.93 0.57 1xmiE1 LEU 617 HD23 0.09 0.03 -0.05 -0.04 0.89 0.92 1xmiE1 ILE 618 H 0.27 0.77 0.33 -0.55 8.25 9.08 1xmiE1 ILE 618 HA 0.13 0.26 1.04 -0.75 4.18 4.85 1xmiE1 ILE 618 HB 0.42 -0.14 0.15 -0.04 1.89 2.27 1xmiE1 ILE 618 HG12 0.37 -0.01 -0.24 -0.04 1.49 1.56 1xmiE1 ILE 618 HG13 0.24 0.01 -0.13 -0.04 1.21 1.30 1xmiE1 ILE 618 HG23 -0.01 0.01 -0.16 -0.04 0.93 0.73 1xmiE1 ILE 618 HD13 0.11 0.00 -0.15 -0.04 0.88 0.80 1xmiE1 LEU 619 H 0.08 0.76 0.42 -0.55 8.37 9.08 1xmiE1 LEU 619 HA 0.12 0.28 0.91 -0.75 4.35 4.91 1xmiE1 LEU 619 HB2 0.06 0.03 -0.01 -0.04 1.64 1.68 1xmiE1 LEU 619 HB3 0.06 -0.09 -0.20 -0.04 1.64 1.38 1xmiE1 LEU 619 HG 0.04 0.08 -0.26 -0.04 1.64 1.46 1xmiE1 LEU 619 HD13 0.06 0.03 -0.36 -0.04 0.93 0.62 1xmiE1 LEU 619 HD23 0.03 -0.05 -0.37 -0.04 0.89 0.47 1xmiE1 HIS 620 H 0.15 0.70 0.20 -0.55 8.41 8.92 1xmiE1 HIS 620 HA -0.01 -0.01 0.56 -0.75 4.63 4.41 1xmiE1 HIS 620 HB2 -0.06 0.04 -0.09 -0.04 3.26 3.11 1xmiE1 HIS 620 HB3 0.09 0.05 0.09 -0.04 3.20 3.39 1xmiE1 HIS 620 HD2 0.05 0.04 -0.06 -0.04 6.97 6.95 1xmiE1 HIS 620 HE1 -0.05 -0.04 -0.00 -0.04 7.75 7.60 1xmiE1 GLU 621 H -0.19 0.09 0.10 -0.55 8.60 8.06 1xmiE1 GLU 621 HA -0.11 0.08 0.35 -0.75 4.29 3.86 1xmiE1 GLU 621 HB2 -0.19 0.08 -0.15 -0.04 2.09 1.80 1xmiE1 GLU 621 HB3 -0.10 0.06 0.25 -0.04 1.99 2.16 1xmiE1 GLU 621 HG2 -0.13 0.04 0.03 -0.04 2.34 2.24 1xmiE1 GLU 621 HG3 -0.32 -0.07 0.01 -0.04 2.34 1.93 1xmiE1 GLY 622 H -0.01 0.19 -0.03 -0.55 8.43 8.03 1xmiE1 GLY 622 HA2 -0.02 0.09 0.48 -0.51 4.01 4.05 1xmiE1 GLY 622 HA3 -0.05 0.19 0.39 -0.51 4.01 4.03 1xmiE1 SER 623 H 0.03 0.36 -0.48 -0.55 8.46 7.83 1xmiE1 SER 623 HA 0.01 0.30 0.94 -0.75 4.49 4.99 1xmiE1 SER 623 HB2 0.08 0.04 -0.03 -0.04 3.95 4.00 1xmiE1 SER 623 HB3 0.05 0.02 0.03 -0.04 3.93 3.98 1xmiE1 SER 624 H 0.05 0.28 0.11 -0.55 8.46 8.36 1xmiE1 SER 624 HA 0.12 0.10 0.64 -0.75 4.49 4.59 1xmiE1 SER 624 HB2 0.05 -0.06 0.07 -0.04 3.95 3.96 1xmiE1 SER 624 HB3 0.04 0.07 0.20 -0.04 3.93 4.20 1xmiE1 TYR 625 H 0.27 0.58 0.39 -0.55 8.29 8.98 1xmiE1 TYR 625 HA 0.09 0.08 0.58 -0.75 4.56 4.56 1xmiE1 TYR 625 HB2 0.10 -0.03 -0.08 -0.04 3.06 3.01 1xmiE1 TYR 625 HB3 0.11 0.02 -0.07 -0.04 2.98 3.00 1xmiE1 TYR 625 HD2 0.05 -0.01 -0.15 -0.04 7.15 7.00 1xmiE1 TYR 625 HE2 -0.08 -0.01 -0.07 -0.04 6.85 6.66 1xmiE1 PHE 626 H 0.34 0.32 0.22 -0.55 8.34 8.66 1xmiE1 PHE 626 HA 0.03 0.17 0.60 -0.75 4.62 4.67 1xmiE1 PHE 626 HB2 0.06 0.11 -0.16 -0.04 3.15 3.12 1xmiE1 PHE 626 HB3 0.20 -0.11 -0.04 -0.04 3.06 3.07 1xmiE1 PHE 626 HD2 0.03 0.00 -0.21 -0.04 7.28 7.07 1xmiE1 PHE 626 HE2 -0.01 0.04 -0.33 -0.04 7.38 7.04 1xmiE1 PHE 626 HZ -0.03 -0.10 -0.20 -0.04 7.32 6.94 1xmiE1 TYR 627 H -0.60 0.28 0.13 -0.55 8.29 7.56 1xmiE1 TYR 627 HA -0.22 0.36 0.92 -0.75 4.56 4.87 1xmiE1 TYR 627 HB2 -0.06 0.01 0.08 -0.04 3.06 3.04 1xmiE1 TYR 627 HB3 -0.16 -0.02 0.15 -0.04 2.98 2.91 1xmiE1 TYR 627 HD2 -0.04 0.05 0.06 -0.04 7.15 7.17 1xmiE1 TYR 627 HE2 0.03 -0.02 -0.03 -0.04 6.85 6.79 1xmiE1 GLY 628 H -0.42 0.55 0.36 -0.55 8.43 8.37 1xmiE1 GLY 628 HA2 -0.54 0.05 0.41 -0.51 4.01 3.41 1xmiE1 GLY 628 HA3 -0.43 0.09 0.66 -0.51 4.01 3.82 1xmiE1 THR 629 H 0.04 0.08 0.20 -0.55 8.28 8.05 1xmiE1 THR 629 HA 0.12 0.29 0.67 -0.75 4.39 4.71 1xmiE1 THR 629 HB 0.12 0.00 0.19 -0.04 4.32 4.59 1xmiE1 THR 629 HG23 0.02 0.09 0.12 -0.04 1.22 1.42 1xmiE1 PHE 630 H 0.27 0.37 0.11 -0.55 8.34 8.55 1xmiE1 PHE 630 HA 0.04 0.08 0.40 -0.75 4.62 4.40 1xmiE1 PHE 630 HB2 0.06 0.19 -0.18 -0.04 3.15 3.18 1xmiE1 PHE 630 HB3 0.05 0.08 0.08 -0.04 3.06 3.22 1xmiE1 PHE 630 HD2 0.02 0.01 -0.15 -0.04 7.28 7.12 1xmiE1 PHE 630 HE2 0.01 -0.01 -0.07 -0.04 7.38 7.27 1xmiE1 PHE 630 HZ -0.01 -0.01 -0.06 -0.04 7.32 7.20 1xmiE1 SER 631 H 0.16 0.16 -0.08 -0.55 8.46 8.14 1xmiE1 SER 631 HA -0.12 0.10 0.41 -0.75 4.49 4.13 1xmiE1 SER 631 HB2 0.05 -0.03 0.05 -0.04 3.95 3.98 1xmiE1 SER 631 HB3 0.02 0.05 0.01 -0.04 3.93 3.98 1xmiE1 GLU 632 H 0.06 0.06 -0.24 -0.55 8.60 7.93 1xmiE1 GLU 632 HA 0.02 0.07 0.43 -0.75 4.29 4.06 1xmiE1 GLU 632 HB2 0.22 -0.02 0.11 -0.04 2.09 2.37 1xmiE1 GLU 632 HB3 0.33 0.09 -0.07 -0.04 1.99 2.30 1xmiE1 GLU 632 HG2 0.07 0.06 0.06 -0.04 2.34 2.49 1xmiE1 GLU 632 HG3 0.05 -0.02 0.05 -0.04 2.34 2.38 1xmiE1 LEU 633 H -0.13 0.33 -0.38 -0.55 8.37 7.64 1xmiE1 LEU 633 HA -0.69 0.04 0.34 -0.75 4.35 3.29 1xmiE1 LEU 633 HB2 -1.12 0.01 -0.05 -0.04 1.64 0.45 1xmiE1 LEU 633 HB3 -0.42 0.11 0.07 -0.04 1.64 1.36 1xmiE1 LEU 633 HG -0.35 0.06 -0.25 -0.04 1.64 1.06 1xmiE1 LEU 633 HD13 -0.66 -0.01 -0.10 -0.04 0.93 0.11 1xmiE1 LEU 633 HD23 -0.09 -0.02 -0.13 -0.04 0.89 0.61 1xmiE1 GLN 634 H -0.42 0.47 -0.18 -0.55 8.47 7.78 1xmiE1 GLN 634 HA -0.26 0.10 0.32 -0.75 4.36 3.77 1xmiE1 GLN 634 HB2 -0.40 0.07 0.16 -0.04 2.15 1.94 1xmiE1 GLN 634 HB3 -0.19 -0.02 -0.10 -0.04 2.02 1.67 1xmiE1 GLN 634 HG2 -0.33 0.01 -0.01 -0.04 2.40 2.02 1xmiE1 GLN 634 HG3 -1.21 -0.00 -0.04 -0.04 2.39 1.09 1xmiE1 GLN 634 HE21 0.10 -0.02 -0.04 -0.04 6.97 6.97 1xmiE1 GLN 634 HE22 -0.02 -0.01 -0.06 -0.04 7.69 7.56 1xmiE1 ASN 635 H -0.13 0.44 -0.19 -0.55 8.53 8.10 1xmiE1 ASN 635 HA -0.06 0.00 0.41 -0.75 4.76 4.36 1xmiE1 ASN 635 HB2 -0.04 0.09 0.18 -0.04 2.88 3.06 1xmiE1 ASN 635 HB3 -0.03 -0.00 -0.04 -0.04 2.79 2.68 1xmiE1 ASN 635 HD21 -0.02 -0.06 -0.03 -0.04 7.03 6.88 1xmiE1 ASN 635 HD22 -0.05 0.22 0.01 -0.04 7.74 7.88 1xmiE1 LEU 636 H -0.09 0.44 -0.17 -0.55 8.37 8.01 1xmiE1 LEU 636 HA -0.03 0.01 0.35 -0.75 4.35 3.93 1xmiE1 LEU 636 HB2 -0.08 0.10 0.12 -0.04 1.64 1.74 1xmiE1 LEU 636 HB3 -0.05 -0.03 -0.03 -0.04 1.64 1.48 1xmiE1 LEU 636 HG 0.01 -0.04 0.01 -0.04 1.64 1.58 1xmiE1 LEU 636 HD13 0.17 0.01 -0.03 -0.04 0.93 1.04 1xmiE1 LEU 636 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 1xmiE1 GLN 637 H -0.12 0.37 -0.50 -0.55 8.47 7.68 1xmiE1 GLN 637 HA -0.04 0.10 0.84 -0.75 4.36 4.51 1xmiE1 GLN 637 HB2 -0.09 -0.04 -0.26 -0.04 2.15 1.72 1xmiE1 GLN 637 HB3 -0.08 -0.04 0.09 -0.04 2.02 1.94 1xmiE1 GLN 637 HG2 -0.01 -0.04 -0.03 -0.04 2.40 2.28 1xmiE1 GLN 637 HG3 0.00 0.06 0.02 -0.04 2.39 2.43 1xmiE1 GLN 637 HE21 -0.06 -0.14 -0.02 -0.04 6.97 6.70 1xmiE1 GLN 637 HE22 -0.05 0.34 0.01 -0.04 7.69 7.96 1xmiE1 PRO 638 HA -0.02 0.09 0.56 -0.51 4.44 4.55 1xmiE1 PRO 638 HB2 -0.01 -0.06 0.01 -0.04 2.28 2.18 1xmiE1 PRO 638 HB3 -0.02 0.07 0.10 -0.04 2.02 2.13 1xmiE1 PRO 638 HG2 -0.01 -0.05 0.02 -0.04 2.03 1.95 1xmiE1 PRO 638 HG3 -0.02 0.05 0.04 -0.04 2.03 2.06 1xmiE1 PRO 638 HD2 -0.02 0.10 0.10 -0.04 3.68 3.81 1xmiE1 PRO 638 HD3 -0.04 0.34 -0.12 -0.04 3.65 3.80 1xmiE1 ASP 639 H -0.00 0.14 -0.27 -0.55 8.40 7.72 1xmiE1 ASP 639 HA 0.04 0.07 0.69 -0.75 4.63 4.68 1xmiE1 ASP 639 HB2 0.01 0.00 -0.00 -0.04 2.71 2.68 1xmiE1 ASP 639 HB3 0.01 0.00 0.04 -0.04 2.70 2.71 1xmiE1 PHE 640 H 0.17 0.22 0.13 -0.55 8.34 8.31 1xmiE1 PHE 640 HA -0.03 0.09 0.45 -0.75 4.62 4.38 1xmiE1 PHE 640 HB2 -0.01 0.11 0.06 -0.04 3.15 3.27 1xmiE1 PHE 640 HB3 -0.01 -0.03 0.09 -0.04 3.06 3.07 1xmiE1 PHE 640 HD2 -0.01 0.03 -0.15 -0.04 7.28 7.11 1xmiE1 PHE 640 HE2 0.00 -0.03 -0.08 -0.04 7.38 7.23 1xmiE1 PHE 640 HZ -0.01 0.01 -0.04 -0.04 7.32 7.24 1xmiE1 SER 641 H -0.74 0.24 0.12 -0.55 8.46 7.53 1xmiE1 SER 641 HA -0.16 0.17 0.84 -0.75 4.49 4.58 1xmiE1 SER 641 HB2 -0.14 0.19 -0.02 -0.04 3.95 3.94 1xmiE1 SER 641 HB3 -0.27 0.09 0.13 -0.04 3.93 3.85 1xmiE1 SER 642 H -0.08 0.27 0.08 -0.55 8.46 8.19 1xmiE1 SER 642 HA -0.11 0.09 0.45 -0.75 4.49 4.17 1xmiE1 SER 642 HB2 0.06 0.03 0.13 -0.04 3.95 4.12 1xmiE1 SER 642 HB3 0.04 0.07 -0.08 -0.04 3.93 3.92 1xmiE1 LYS 643 H -0.08 0.10 -0.12 -0.55 8.42 7.77 1xmiE1 LYS 643 HA -0.02 0.12 0.46 -0.75 4.32 4.12 1xmiE1 LYS 643 HB2 -0.04 -0.02 0.12 -0.04 1.87 1.89 1xmiE1 LYS 643 HB3 -0.06 0.06 0.02 -0.04 1.79 1.77 1xmiE1 LYS 643 HG2 0.00 0.05 -0.00 -0.04 1.46 1.47 1xmiE1 LYS 643 HG3 -0.00 -0.01 0.08 -0.04 1.46 1.49 1xmiE1 LYS 643 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 1xmiE1 LYS 643 HD3 -0.01 0.01 0.03 -0.04 1.68 1.66 1xmiE1 LYS 643 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 1xmiE1 LYS 643 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1xmiE1 LEU 644 H -0.19 0.07 -0.17 -0.55 8.37 7.53 1xmiE1 LEU 644 HA -0.17 0.07 0.44 -0.75 4.35 3.94 1xmiE1 LEU 644 HB2 -0.35 0.01 0.08 -0.04 1.64 1.35 1xmiE1 LEU 644 HB3 -0.31 -0.01 0.12 -0.04 1.64 1.41 1xmiE1 LEU 644 HG -0.42 0.01 -0.30 -0.04 1.64 0.89 1xmiE1 LEU 644 HD13 -1.13 0.01 -0.00 -0.04 0.93 -0.24 1xmiE1 LEU 644 HD23 -0.39 0.01 -0.04 -0.04 0.89 0.43 1xmiE1 MET 645 H -0.26 0.43 -0.15 -0.55 8.47 7.94 1xmiE1 MET 645 HA -0.10 0.11 0.46 -0.75 4.52 4.23 1xmiE1 MET 645 HB2 -0.25 -0.02 0.07 -0.04 2.15 1.91 1xmiE1 MET 645 HB3 -0.02 0.01 0.08 -0.04 2.03 2.05 1xmiE1 MET 645 HG2 -0.47 0.02 0.04 -0.04 2.63 2.18 1xmiE1 MET 645 HG3 -0.48 -0.05 -0.03 -0.04 2.56 1.96 1xmiE1 MET 645 HE3 -0.08 0.01 -0.08 -0.04 2.10 1.91 1xmiE1 GLY 646 H -0.05 0.21 -0.70 -0.55 8.43 7.34 1xmiE1 GLY 646 HA2 0.02 -0.05 0.26 -0.51 4.01 3.73 1xmiE1 GLY 646 HA3 0.03 0.32 0.22 -0.51 4.01 4.08 1xmiE1 CYS 647 H 0.02 0.39 -0.03 -0.55 8.50 8.32 1xmiE1 CYS 647 HA 0.09 -0.01 0.40 -0.75 4.58 4.31 1xmiE1 CYS 647 HB2 0.08 -0.06 0.08 -0.04 2.97 3.03 1xmiE1 CYS 647 HB3 0.11 0.02 -0.01 -0.04 2.97 3.04 1xmiE1 ASP 648 H 0.13 0.06 0.14 -0.55 8.40 8.18 1xmiE1 ASP 648 HA 0.20 0.08 0.41 -0.75 4.63 4.56 1xmiE1 ASP 648 HB2 0.30 -0.04 0.08 -0.04 2.71 3.00 1xmiE1 ASP 648 HB3 0.64 0.04 -0.03 -0.04 2.70 3.31 1xmiE1 SER 649 H 0.14 0.21 0.14 -0.55 8.46 8.40 1xmiE1 SER 649 HA -0.01 0.12 0.77 -0.75 4.49 4.61 1xmiE1 SER 649 HB2 0.03 0.10 0.09 -0.04 3.95 4.13 1xmiE1 SER 649 HB3 0.05 0.03 0.20 -0.04 3.93 4.17 1xmiE1 PHE 650 H -0.10 0.28 0.10 -0.55 8.34 8.07 1xmiE1 PHE 650 HA -1.89 0.07 0.23 -0.75 4.62 2.27 1xmiE1 PHE 650 HB2 -0.42 0.05 0.10 -0.04 3.15 2.84 1xmiE1 PHE 650 HB3 -0.27 0.00 0.08 -0.04 3.06 2.83 1xmiE1 PHE 650 HD2 -0.30 0.01 -0.08 -0.04 7.28 6.86 1xmiE1 PHE 650 HE2 0.01 0.02 -0.01 -0.04 7.38 7.35 1xmiE1 PHE 650 HZ -0.00 0.01 0.01 -0.04 7.32 7.30 1xmiE1 ASP 651 H -0.06 0.05 -0.26 -0.55 8.40 7.58 1xmiE1 ASP 651 HA -0.10 0.13 0.46 -0.75 4.63 4.37 1xmiE1 ASP 651 HB2 -0.01 -0.04 0.01 -0.04 2.71 2.63 1xmiE1 ASP 651 HB3 -0.01 0.06 0.04 -0.04 2.70 2.74 1xmiE1 GLN 652 H -0.07 0.37 -0.36 -0.55 8.47 7.86 1xmiE1 GLN 652 HA 0.02 0.16 0.70 -0.75 4.36 4.48 1xmiE1 GLN 652 HB2 0.05 0.01 0.13 -0.04 2.15 2.30 1xmiE1 GLN 652 HB3 0.10 -0.04 0.11 -0.04 2.02 2.15 1xmiE1 GLN 652 HG2 0.04 -0.01 0.05 -0.04 2.40 2.44 1xmiE1 GLN 652 HG3 0.02 0.06 0.01 -0.04 2.39 2.44 1xmiE1 GLN 652 HE21 0.03 -0.01 0.02 -0.04 6.97 6.97 1xmiE1 GLN 652 HE22 0.05 -0.00 0.04 -0.04 7.69 7.74 1xmiE1 PHE 653 H -0.06 0.34 -0.41 -0.55 8.34 7.65 1xmiE1 PHE 653 HA -0.13 0.00 0.54 -0.75 4.62 4.28 1xmiE1 PHE 653 HB2 -0.56 0.24 0.15 -0.04 3.15 2.95 1xmiE1 PHE 653 HB3 -0.32 -0.07 -0.02 -0.04 3.06 2.61 1xmiE1 PHE 653 HD2 -0.21 -0.02 -0.18 -0.04 7.28 6.82 1xmiE1 PHE 653 HE2 0.08 -0.03 -0.12 -0.04 7.38 7.27 1xmiE1 PHE 653 HZ 0.08 -0.04 -0.08 -0.04 7.32 7.24 1xmiE1 SER 654 H -0.07 0.08 0.18 -0.55 8.46 8.11 1xmiE1 SER 654 HA -0.01 0.19 0.52 -0.75 4.49 4.43 1xmiE1 SER 654 HB2 0.00 -0.03 0.17 -0.04 3.95 4.05 1xmiE1 SER 654 HB3 -0.00 0.15 0.16 -0.04 3.93 4.20 1xmiE1 ALA 655 H -0.01 0.21 0.19 -0.55 8.40 8.25 1xmiE1 ALA 655 HA -0.02 0.14 0.49 -0.75 4.34 4.20 1xmiE1 ALA 655 HB3 0.00 0.04 0.13 -0.04 1.41 1.54 1xmiE1 GLU 656 H 0.01 0.11 -0.09 -0.55 8.60 8.09 1xmiE1 GLU 656 HA 0.03 0.11 0.40 -0.75 4.29 4.07 1xmiE1 GLU 656 HB2 0.10 0.05 0.06 -0.04 2.09 2.27 1xmiE1 GLU 656 HB3 0.06 0.05 0.09 -0.04 1.99 2.14 1xmiE1 GLU 656 HG2 0.06 -0.03 0.05 -0.04 2.34 2.38 1xmiE1 GLU 656 HG3 0.10 -0.03 -0.06 -0.04 2.34 2.30 1xmiE1 ARG 657 H -0.11 0.11 -0.37 -0.55 8.46 7.53 1xmiE1 ARG 657 HA -0.66 0.10 0.55 -0.75 4.34 3.57 1xmiE1 ARG 657 HB2 -0.54 -0.05 0.09 -0.04 1.90 1.35 1xmiE1 ARG 657 HB3 -0.39 0.08 0.08 -0.04 1.80 1.53 1xmiE1 ARG 657 HG2 -0.70 0.05 -0.09 -0.04 1.67 0.90 1xmiE1 ARG 657 HG3 -1.82 -0.01 -0.01 -0.04 1.67 -0.21 1xmiE1 ARG 657 HD2 -0.67 -0.01 -0.02 -0.04 3.22 2.48 1xmiE1 ARG 657 HD3 -1.32 -0.06 0.01 -0.04 3.22 1.81 1xmiE1 ARG 658 H -0.08 0.52 -0.07 -0.55 8.46 8.27 1xmiE1 ARG 658 HA 0.10 0.05 0.49 -0.75 4.34 4.23 1xmiE1 ARG 658 HB2 -0.04 0.08 0.14 -0.04 1.90 2.04 1xmiE1 ARG 658 HB3 0.05 -0.02 0.01 -0.04 1.80 1.79 1xmiE1 ARG 658 HG2 -0.59 -0.06 0.04 -0.04 1.67 1.02 1xmiE1 ARG 658 HG3 -0.17 0.06 -0.04 -0.04 1.67 1.49 1xmiE1 ARG 658 HD2 -0.12 -0.05 -0.01 -0.04 3.22 2.99 1xmiE1 ARG 658 HD3 -0.90 -0.02 0.00 -0.04 3.22 2.26 1xmiE1 ASN 659 H 0.00 0.59 -0.09 -0.55 8.53 8.49 1xmiE1 ASN 659 HA 0.05 0.05 0.54 -0.75 4.76 4.64 1xmiE1 ASN 659 HB2 0.03 0.06 0.12 -0.04 2.88 3.04 1xmiE1 ASN 659 HB3 0.04 -0.04 0.04 -0.04 2.79 2.79 1xmiE1 ASN 659 HD21 0.02 -0.01 -0.02 -0.04 7.03 6.98 1xmiE1 ASN 659 HD22 0.02 -0.04 -0.07 -0.04 7.74 7.62 1xmiE1 SER 660 H 0.01 0.32 -0.41 -0.55 8.46 7.83 1xmiE1 SER 660 HA 0.08 -0.06 0.65 -0.75 4.49 4.40 1xmiE1 SER 660 HB2 0.16 0.10 0.26 -0.04 3.95 4.43 1xmiE1 SER 660 HB3 -0.01 0.20 0.27 -0.04 3.93 4.35 1xmiE1 ILE 661 H 0.04 0.52 -0.09 -0.55 8.25 8.17 1xmiE1 ILE 661 HA 0.09 -0.02 0.25 -0.75 4.18 3.75 1xmiE1 ILE 661 HB 0.16 0.13 0.16 -0.04 1.89 2.30 1xmiE1 ILE 661 HG12 0.13 0.14 -0.39 -0.04 1.49 1.33 1xmiE1 ILE 661 HG13 0.04 0.03 -0.13 -0.04 1.21 1.10 1xmiE1 ILE 661 HG23 0.14 -0.05 -0.12 -0.04 0.93 0.86 1xmiE1 ILE 661 HD13 0.27 0.02 -0.03 -0.04 0.88 1.11 1xmiE1 LEU 662 H 0.09 0.52 -0.17 -0.55 8.37 8.26 1xmiE1 LEU 662 HA 0.07 0.01 0.49 -0.75 4.35 4.17 1xmiE1 LEU 662 HB2 0.06 0.08 0.16 -0.04 1.64 1.90 1xmiE1 LEU 662 HB3 0.05 -0.01 0.02 -0.04 1.64 1.66 1xmiE1 LEU 662 HG 0.11 0.10 0.08 -0.04 1.64 1.88 1xmiE1 LEU 662 HD13 0.06 -0.01 -0.03 -0.04 0.93 0.91 1xmiE1 LEU 662 HD23 0.05 -0.01 0.03 -0.04 0.89 0.91 1xmiE1 THR 663 H 0.06 0.45 -0.25 -0.55 8.28 7.99 1xmiE1 THR 663 HA 0.05 0.06 0.52 -0.75 4.39 4.27 1xmiE1 THR 663 HB 0.05 -0.05 0.10 -0.04 4.32 4.37 1xmiE1 THR 663 HG23 0.05 0.11 0.12 -0.04 1.22 1.46 1xmiE1 GLU 664 H 0.07 0.56 -0.08 -0.55 8.60 8.60 1xmiE1 GLU 664 HA 0.05 0.04 0.61 -0.75 4.29 4.24 1xmiE1 GLU 664 HB2 0.08 0.15 0.27 -0.04 2.09 2.54 1xmiE1 GLU 664 HB3 0.06 -0.12 0.12 -0.04 1.99 2.01 1xmiE1 GLU 664 HG2 0.08 0.17 0.17 -0.04 2.34 2.71 1xmiE1 GLU 664 HG3 0.08 -0.03 0.18 -0.04 2.34 2.53 1xmiE1 THR 665 H 0.08 0.50 -0.12 -0.55 8.28 8.19 1xmiE1 THR 665 HA 0.15 -0.03 0.57 -0.75 4.39 4.32 1xmiE1 THR 665 HB 0.08 0.18 0.24 -0.04 4.32 4.78 1xmiE1 THR 665 HG23 0.12 -0.01 -0.03 -0.04 1.22 1.26 1xmiE1 LEU 666 H 0.08 0.61 -0.03 -0.55 8.37 8.49 1xmiE1 LEU 666 HA 0.12 0.04 0.43 -0.75 4.35 4.20 1xmiE1 LEU 666 HB2 0.06 0.05 0.21 -0.04 1.64 1.92 1xmiE1 LEU 666 HB3 0.05 -0.01 -0.00 -0.04 1.64 1.64 1xmiE1 LEU 666 HG 0.05 0.03 0.06 -0.04 1.64 1.74 1xmiE1 LEU 666 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.85 1xmiE1 LEU 666 HD23 0.04 -0.00 0.00 -0.04 0.89 0.88 1xmiE1 ARG 667 H 0.06 0.55 -0.16 -0.55 8.46 8.36 1xmiE1 ARG 667 HA 0.02 -0.01 0.47 -0.75 4.34 4.06 1xmiE1 ARG 667 HB2 0.03 0.06 0.17 -0.04 1.90 2.12 1xmiE1 ARG 667 HB3 0.02 0.09 0.18 -0.04 1.80 2.05 1xmiE1 ARG 667 HG2 -0.02 -0.01 -0.09 -0.04 1.67 1.51 1xmiE1 ARG 667 HG3 -0.01 -0.03 0.06 -0.04 1.67 1.66 1xmiE1 ARG 667 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.14 1xmiE1 ARG 667 HD3 0.00 -0.04 0.00 -0.04 3.22 3.14 1xmiE1 ARG 668 H 0.03 0.40 -0.25 -0.55 8.46 8.09 1xmiE1 ARG 668 HA -0.13 0.01 0.38 -0.75 4.34 3.85 1xmiE1 ARG 668 HB2 -0.06 0.21 0.17 -0.04 1.90 2.18 1xmiE1 ARG 668 HB3 -0.46 -0.04 0.02 -0.04 1.80 1.28 1xmiE1 ARG 668 HG2 -0.08 -0.03 0.05 -0.04 1.67 1.57 1xmiE1 ARG 668 HG3 -0.01 0.30 0.16 -0.04 1.67 2.08 1xmiE1 ARG 668 HD2 -0.01 -0.20 -0.01 -0.04 3.22 2.96 1xmiE1 ARG 668 HD3 0.02 -0.01 0.04 -0.04 3.22 3.22 1xmiE1 PHE 669 H 0.17 0.30 -0.30 -0.55 8.34 7.96 1xmiE1 PHE 669 HA -0.00 0.16 0.70 -0.75 4.62 4.72 1xmiE1 PHE 669 HB2 0.00 0.04 0.09 -0.04 3.15 3.24 1xmiE1 PHE 669 HB3 -0.00 -0.02 0.16 -0.04 3.06 3.16 1xmiE1 PHE 669 HD2 -0.00 0.17 0.04 -0.04 7.28 7.45 1xmiE1 PHE 669 HE2 -0.01 -0.05 -0.00 -0.04 7.38 7.28 1xmiE1 PHE 669 HZ -0.01 -0.04 -0.01 -0.04 7.32 7.21 1xmiE1 SER 670 H 0.04 0.16 -0.38 -0.55 8.46 7.73 1xmiE1 SER 670 HA 0.05 0.11 0.81 -0.75 4.49 4.71 1xmiE1 SER 670 HB2 0.03 -0.04 0.03 -0.04 3.95 3.93 1xmiE1 SER 670 HB3 0.06 -0.04 -0.10 -0.04 3.93 3.81 1xmiE1 LEU 671 H 0.01 0.15 0.16 -0.55 8.37 8.14 1xmiE1 LEU 671 HA -0.03 0.15 0.24 -0.75 4.35 3.96 1xmiE1 LEU 671 HB2 -0.02 0.58 0.51 -0.04 1.64 2.67 1xmiE1 LEU 671 HB3 -0.03 -0.07 0.16 -0.04 1.64 1.66 1xmiE1 LEU 671 HG -0.04 -0.03 -0.01 -0.04 1.64 1.52 1xmiE1 LEU 671 HD13 -0.05 0.01 -0.19 -0.04 0.93 0.66 1xmiE1 LEU 671 HD23 -0.04 -0.02 0.00 -0.04 0.89 0.79