============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. HIS 3 0.900 99.447 42.979 50.214 -99.200 -91.000 TYR 22 0.840 94.761 35.957 35.486 -99.200 -91.000 PHE 52 1.000 73.012 48.471 64.294 -99.200 -91.000 TRP 55 1.040 77.331 53.551 61.668 -99.200 -91.000 TRP6 55 1.020 78.438 55.617 61.330 -99.200 -91.000 PHE 81 1.000 90.060 55.092 45.077 -99.200 -91.000 HIS 94 0.900 88.816 58.269 26.926 -99.200 -91.000 PHE 97 1.000 90.911 62.164 36.182 -99.200 -91.000 PHE 108 1.000 81.050 56.787 48.973 -99.200 -91.000 PHE 110 1.000 70.924 61.642 46.547 -99.200 -91.000 PHE 111 1.000 72.610 57.133 48.456 -99.200 -91.000 TYR 126 0.840 47.852 59.526 62.333 -99.200 -91.000 HIS 130 0.900 45.834 55.363 72.764 -99.200 -91.000 TRP 148 1.040 82.600 40.189 36.522 -99.200 -91.000 TRP6 148 1.020 82.013 40.995 34.336 -99.200 -91.000 TYR 150 0.840 80.147 50.354 34.908 -99.200 -91.000 TRP 157 1.040 75.891 53.300 42.408 -99.200 -91.000 TRP6 157 1.020 74.701 52.387 40.578 -99.200 -91.000 PHE 192 1.000 82.305 55.967 57.223 -99.200 -91.000 PHE 201 1.000 90.984 38.555 46.594 -99.200 -91.000 HIS 214 0.900 78.240 35.810 61.355 -99.200 -91.000 HIS 231 0.900 74.289 29.780 46.440 -99.200 -91.000 HIS 235 0.900 74.141 30.053 52.056 -99.200 -91.000 HIS 244 0.900 69.214 46.928 47.384 -99.200 -91.000 PHE 256 1.000 57.229 53.600 18.248 -99.200 -91.000 PHE 271 1.000 74.364 56.630 25.372 -99.200 -91.000 TYR 273 0.840 78.473 48.302 20.023 -99.200 -91.000 TYR 274 0.840 81.201 54.210 29.083 -99.200 -91.000 TYR 287 0.840 62.172 44.561 20.624 -99.200 -91.000 TYR 293 0.840 65.617 45.679 10.190 -99.200 -91.000 HIS 327 0.900 81.241 38.514 30.182 -99.200 -91.000 HIS 343 0.900 66.295 33.609 12.483 -99.200 -91.000 TYR 358 0.840 91.556 38.068 29.614 -99.200 -91.000 TYR 359 0.840 91.640 44.588 23.853 -99.200 -91.000 TYR 360 0.840 83.194 38.757 20.142 -99.200 -91.000 PHE 380 1.000 76.955 42.549 32.188 -99.200 -91.000 PHE 389 1.000 58.648 48.973 16.284 -99.200 -91.000 TRP 398 1.040 56.920 41.044 19.629 -99.200 -91.000 TRP6 398 1.020 57.720 41.522 17.429 -99.200 -91.000 TYR 404 0.840 67.223 39.687 31.321 -99.200 -91.000 TRP 411 1.040 66.137 56.020 21.305 -99.200 -91.000 TRP6 411 1.020 67.944 57.552 21.120 -99.200 -91.000 HIS 419 0.900 55.053 62.184 28.353 -99.200 -91.000 TYR 427 0.840 61.981 46.489 30.200 -99.200 -91.000 TRP 431 1.040 67.719 56.964 30.316 -99.200 -91.000 TRP6 431 1.020 68.516 54.758 30.557 -99.200 -91.000 HIS 435 0.900 69.628 52.645 26.606 -99.200 -91.000 PHE 436 1.000 75.725 53.498 29.243 -99.200 -91.000 HIS 444 0.900 70.512 50.962 37.864 -99.200 -91.000 TYR 452 0.840 63.912 41.570 45.475 -99.200 -91.000 TYR 459 0.840 61.750 56.618 45.856 -99.200 -91.000 TYR 464 0.840 71.165 49.359 51.728 -99.200 -91.000 HIS 469 0.900 52.094 52.850 65.422 -99.200 -91.000 HIS 474 0.900 47.779 61.996 74.470 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wnbD1 MET 1 HA 0.02 -0.02 0.13 -0.75 4.52 3.89 1wnbD1 MET 1 HB2 -0.02 -0.04 0.01 -0.04 2.15 2.06 1wnbD1 MET 1 HB3 -0.01 -0.01 -0.11 -0.04 2.03 1.86 1wnbD1 MET 1 HG2 -0.01 0.02 0.02 -0.04 2.63 2.63 1wnbD1 MET 1 HG3 -0.01 -0.01 0.00 -0.04 2.56 2.49 1wnbD1 MET 1 HE3 -0.01 -0.00 -0.00 -0.04 2.10 2.05 1wnbD1 GLN 2 H -0.01 0.14 0.04 -0.55 8.47 8.10 1wnbD1 GLN 2 HA -0.09 0.11 0.85 -0.75 4.36 4.48 1wnbD1 GLN 2 HB2 -0.03 -0.03 -0.09 -0.04 2.15 1.96 1wnbD1 GLN 2 HB3 -0.07 0.01 -0.08 -0.04 2.02 1.84 1wnbD1 GLN 2 HG2 -0.05 -0.03 -0.09 -0.04 2.40 2.19 1wnbD1 GLN 2 HG3 -0.06 0.00 -0.00 -0.04 2.39 2.29 1wnbD1 GLN 2 HE21 -0.06 -0.00 -0.03 -0.04 6.97 6.84 1wnbD1 GLN 2 HE22 -0.05 0.01 -0.14 -0.04 7.69 7.47 1wnbD1 HIS 3 H -0.39 0.05 0.11 -0.55 8.41 7.63 1wnbD1 HIS 3 HA -0.10 0.20 0.76 -0.75 4.63 4.74 1wnbD1 HIS 3 HB2 -0.12 -0.07 0.09 -0.04 3.26 3.13 1wnbD1 HIS 3 HB3 -0.09 0.08 -0.30 -0.04 3.20 2.85 1wnbD1 HIS 3 HD2 -0.04 -0.08 -0.18 -0.04 6.97 6.62 1wnbD1 HIS 3 HE1 -0.03 0.01 -0.00 -0.04 7.75 7.69 1wnbD1 LYS 4 H -0.20 0.03 0.05 -0.55 8.42 7.74 1wnbD1 LYS 4 HA 0.00 0.12 0.70 -0.75 4.32 4.39 1wnbD1 LYS 4 HB2 -0.11 0.01 -0.07 -0.04 1.87 1.66 1wnbD1 LYS 4 HB3 -0.05 0.03 -0.23 -0.04 1.79 1.50 1wnbD1 LYS 4 HG2 -0.12 -0.01 -0.25 -0.04 1.46 1.04 1wnbD1 LYS 4 HG3 -0.49 -0.10 -0.08 -0.04 1.46 0.74 1wnbD1 LYS 4 HD2 -0.12 0.04 -0.14 -0.04 1.69 1.43 1wnbD1 LYS 4 HD3 -0.05 0.03 -0.29 -0.04 1.68 1.32 1wnbD1 LYS 4 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.88 1wnbD1 LYS 4 HE3 -0.17 -0.02 -0.05 -0.04 2.99 2.71 1wnbD1 LEU 5 H 0.03 0.54 0.29 -0.55 8.37 8.68 1wnbD1 LEU 5 HA 0.04 0.15 0.61 -0.75 4.35 4.40 1wnbD1 LEU 5 HB2 0.03 -0.02 0.04 -0.04 1.64 1.66 1wnbD1 LEU 5 HB3 0.04 0.11 0.12 -0.04 1.64 1.87 1wnbD1 LEU 5 HG 0.07 0.05 0.13 -0.04 1.64 1.85 1wnbD1 LEU 5 HD13 0.07 -0.02 0.00 -0.04 0.93 0.94 1wnbD1 LEU 5 HD23 0.14 -0.02 -0.05 -0.04 0.89 0.92 1wnbD1 LEU 6 H 0.02 0.51 0.34 -0.55 8.37 8.69 1wnbD1 LEU 6 HA -0.00 0.32 0.91 -0.75 4.35 4.82 1wnbD1 LEU 6 HB2 0.00 -0.01 0.07 -0.04 1.64 1.66 1wnbD1 LEU 6 HB3 -0.01 -0.27 0.23 -0.04 1.64 1.56 1wnbD1 LEU 6 HG -0.01 0.08 -0.07 -0.04 1.64 1.60 1wnbD1 LEU 6 HD13 -0.03 0.04 -0.16 -0.04 0.93 0.75 1wnbD1 LEU 6 HD23 -0.01 0.00 -0.17 -0.04 0.89 0.67 1wnbD1 ILE 7 H -0.00 0.89 0.22 -0.55 8.25 8.81 1wnbD1 ILE 7 HA -0.01 0.10 0.84 -0.75 4.18 4.36 1wnbD1 ILE 7 HB 0.00 0.02 -0.01 -0.04 1.89 1.87 1wnbD1 ILE 7 HG12 0.00 0.08 -0.13 -0.04 1.49 1.40 1wnbD1 ILE 7 HG13 0.01 -0.08 -0.68 -0.04 1.21 0.43 1wnbD1 ILE 7 HG23 -0.00 -0.01 -0.17 -0.04 0.93 0.71 1wnbD1 ILE 7 HD13 0.02 -0.01 -0.10 -0.04 0.88 0.74 1wnbD1 ASN 8 H -0.02 0.23 0.12 -0.55 8.53 8.30 1wnbD1 ASN 8 HA -0.02 0.03 0.33 -0.75 4.76 4.34 1wnbD1 ASN 8 HB2 -0.01 -0.01 -0.08 -0.04 2.88 2.75 1wnbD1 ASN 8 HB3 -0.00 0.07 0.01 -0.04 2.79 2.83 1wnbD1 ASN 8 HD21 0.01 0.02 -0.01 -0.04 7.03 7.01 1wnbD1 ASN 8 HD22 0.01 -0.03 0.00 -0.04 7.74 7.68 1wnbD1 GLY 9 H -0.02 0.11 -0.16 -0.55 8.43 7.81 1wnbD1 GLY 9 HA2 -0.01 0.18 0.35 -0.51 4.01 4.02 1wnbD1 GLY 9 HA3 -0.01 0.04 0.34 -0.51 4.01 3.87 1wnbD1 GLU 10 H -0.01 0.66 -0.41 -0.55 8.60 8.30 1wnbD1 GLU 10 HA -0.01 0.20 1.00 -0.75 4.29 4.73 1wnbD1 GLU 10 HB2 -0.00 0.04 -0.01 -0.04 2.09 2.08 1wnbD1 GLU 10 HB3 -0.00 -0.02 -0.04 -0.04 1.99 1.88 1wnbD1 GLU 10 HG2 -0.00 0.13 -0.13 -0.04 2.34 2.30 1wnbD1 GLU 10 HG3 0.00 -0.07 -0.03 -0.04 2.34 2.20 1wnbD1 LEU 11 H -0.01 0.17 0.14 -0.55 8.37 8.12 1wnbD1 LEU 11 HA -0.01 0.35 0.75 -0.75 4.35 4.69 1wnbD1 LEU 11 HB2 -0.03 -0.04 0.17 -0.04 1.64 1.70 1wnbD1 LEU 11 HB3 -0.05 -0.06 -0.06 -0.04 1.64 1.43 1wnbD1 LEU 11 HG -0.02 -0.02 -0.12 -0.04 1.64 1.45 1wnbD1 LEU 11 HD13 -0.03 0.01 0.00 -0.04 0.93 0.88 1wnbD1 LEU 11 HD23 -0.02 0.05 -0.30 -0.04 0.89 0.57 1wnbD1 VAL 12 H -0.00 0.75 0.27 -0.55 8.24 8.71 1wnbD1 VAL 12 HA -0.00 0.12 0.89 -0.75 4.13 4.38 1wnbD1 VAL 12 HB 0.02 0.03 -0.03 -0.04 2.12 2.10 1wnbD1 VAL 12 HG13 0.00 0.00 -0.34 -0.04 0.97 0.59 1wnbD1 VAL 12 HG23 0.02 -0.00 -0.16 -0.04 0.95 0.76 1wnbD1 SER 13 H 0.03 0.14 0.14 -0.55 8.46 8.22 1wnbD1 SER 13 HA 0.09 0.03 0.52 -0.75 4.49 4.37 1wnbD1 SER 13 HB2 0.05 -0.03 0.12 -0.04 3.95 4.05 1wnbD1 SER 13 HB3 0.07 0.15 0.06 -0.04 3.93 4.17 1wnbD1 GLY 14 H 0.08 0.19 0.22 -0.55 8.43 8.37 1wnbD1 GLY 14 HA2 0.07 -0.11 0.51 -0.51 4.01 3.97 1wnbD1 GLY 14 HA3 0.09 0.25 -0.03 -0.51 4.01 3.82 1wnbD1 GLU 15 H 0.05 -0.07 0.22 -0.55 8.60 8.25 1wnbD1 GLU 15 HA 0.03 0.26 0.85 -0.75 4.29 4.68 1wnbD1 GLU 15 HB2 0.03 -0.17 0.11 -0.04 2.09 2.02 1wnbD1 GLU 15 HB3 0.03 -0.00 0.18 -0.04 1.99 2.15 1wnbD1 GLU 15 HG2 0.02 0.03 -0.03 -0.04 2.34 2.33 1wnbD1 GLU 15 HG3 0.03 0.18 -0.28 -0.04 2.34 2.23 1wnbD1 GLY 16 H 0.06 0.45 -0.08 -0.55 8.43 8.30 1wnbD1 GLY 16 HA2 0.03 0.11 0.70 -0.51 4.01 4.34 1wnbD1 GLY 16 HA3 0.04 0.04 0.15 -0.51 4.01 3.73 1wnbD1 GLU 17 H 0.04 0.09 0.11 -0.55 8.60 8.30 1wnbD1 GLU 17 HA 0.03 0.10 0.38 -0.75 4.29 4.06 1wnbD1 GLU 17 HB2 0.02 -0.05 0.15 -0.04 2.09 2.17 1wnbD1 GLU 17 HB3 0.04 0.02 0.01 -0.04 1.99 2.02 1wnbD1 GLU 17 HG2 0.02 0.10 0.07 -0.04 2.34 2.50 1wnbD1 GLU 17 HG3 0.02 -0.00 0.05 -0.04 2.34 2.36 1wnbD1 LYS 18 H 0.03 0.12 0.16 -0.55 8.42 8.17 1wnbD1 LYS 18 HA 0.07 0.20 0.48 -0.75 4.32 4.31 1wnbD1 LYS 18 HB2 0.01 -0.03 0.06 -0.04 1.87 1.87 1wnbD1 LYS 18 HB3 -0.00 -0.00 -0.16 -0.04 1.79 1.59 1wnbD1 LYS 18 HG2 -0.01 -0.02 -0.25 -0.04 1.46 1.13 1wnbD1 LYS 18 HG3 0.01 0.04 -0.04 -0.04 1.46 1.42 1wnbD1 LYS 18 HD2 -0.02 -0.00 -0.04 -0.04 1.69 1.59 1wnbD1 LYS 18 HD3 -0.03 -0.02 -0.10 -0.04 1.68 1.49 1wnbD1 LYS 18 HE2 -0.07 0.01 -0.09 -0.04 2.99 2.80 1wnbD1 LYS 18 HE3 -0.04 0.02 -0.03 -0.04 2.99 2.89 1wnbD1 GLN 19 H 0.11 0.49 0.26 -0.55 8.47 8.78 1wnbD1 GLN 19 HA 0.07 0.16 0.85 -0.75 4.36 4.69 1wnbD1 GLN 19 HB2 0.41 0.04 0.06 -0.04 2.15 2.61 1wnbD1 GLN 19 HB3 0.17 0.07 0.05 -0.04 2.02 2.27 1wnbD1 GLN 19 HG2 0.12 0.08 -0.40 -0.04 2.40 2.16 1wnbD1 GLN 19 HG3 0.05 -0.16 -0.03 -0.04 2.39 2.21 1wnbD1 GLN 19 HE21 0.03 -0.07 0.03 -0.04 6.97 6.92 1wnbD1 GLN 19 HE22 0.05 0.13 -0.26 -0.04 7.69 7.56 1wnbD1 PRO 20 HA -0.12 0.17 0.72 -0.51 4.44 4.69 1wnbD1 PRO 20 HB2 -0.55 0.03 -0.03 -0.04 2.28 1.69 1wnbD1 PRO 20 HB3 -0.16 0.01 0.04 -0.04 2.02 1.88 1wnbD1 PRO 20 HG2 0.15 0.01 0.09 -0.04 2.03 2.24 1wnbD1 PRO 20 HG3 0.06 0.04 0.07 -0.04 2.03 2.16 1wnbD1 PRO 20 HD2 0.09 0.07 0.24 -0.04 3.68 4.04 1wnbD1 PRO 20 HD3 0.05 0.15 0.22 -0.04 3.65 4.03 1wnbD1 VAL 21 H -0.19 0.54 0.40 -0.55 8.24 8.45 1wnbD1 VAL 21 HA 0.04 0.17 0.88 -0.75 4.13 4.47 1wnbD1 VAL 21 HB -0.07 -0.04 0.23 -0.04 2.12 2.19 1wnbD1 VAL 21 HG13 0.03 0.04 -0.03 -0.04 0.97 0.97 1wnbD1 VAL 21 HG23 0.01 0.03 -0.07 -0.04 0.95 0.88 1wnbD1 TYR 22 H 0.25 0.22 0.22 -0.55 8.29 8.42 1wnbD1 TYR 22 HA 0.02 0.10 1.14 -0.75 4.56 5.07 1wnbD1 TYR 22 HB2 0.11 -0.00 0.04 -0.04 3.06 3.16 1wnbD1 TYR 22 HB3 0.08 0.07 -0.16 -0.04 2.98 2.92 1wnbD1 TYR 22 HD2 0.05 0.12 -0.23 -0.04 7.15 7.04 1wnbD1 TYR 22 HE2 0.03 0.02 -0.05 -0.04 6.85 6.81 1wnbD1 ASN 23 H 0.08 0.53 0.23 -0.55 8.53 8.83 1wnbD1 ASN 23 HA 0.02 0.44 0.93 -0.75 4.76 5.40 1wnbD1 ASN 23 HB2 0.01 0.05 0.13 -0.04 2.88 3.02 1wnbD1 ASN 23 HB3 -0.00 -0.15 0.23 -0.04 2.79 2.82 1wnbD1 ASN 23 HD21 -0.01 -0.04 0.07 -0.04 7.03 7.02 1wnbD1 ASN 23 HD22 -0.00 0.01 0.07 -0.04 7.74 7.77 1wnbD1 PRO 24 HA -0.62 -0.04 0.41 -0.51 4.44 3.68 1wnbD1 PRO 24 HB2 -0.11 0.18 -0.10 -0.04 2.28 2.21 1wnbD1 PRO 24 HB3 0.10 0.09 -0.04 -0.04 2.02 2.14 1wnbD1 PRO 24 HG2 -0.08 -0.05 -0.30 -0.04 2.03 1.56 1wnbD1 PRO 24 HG3 -0.01 0.17 -0.14 -0.04 2.03 2.01 1wnbD1 PRO 24 HD2 -0.02 0.21 0.17 -0.04 3.68 4.01 1wnbD1 PRO 24 HD3 0.04 0.57 0.19 -0.04 3.65 4.40 1wnbD1 ALA 25 H -0.14 0.20 -0.12 -0.55 8.40 7.79 1wnbD1 ALA 25 HA -0.28 0.16 0.75 -0.75 4.34 4.22 1wnbD1 ALA 25 HB3 -0.00 0.02 0.11 -0.04 1.41 1.49 1wnbD1 THR 26 H -0.14 0.17 -0.18 -0.55 8.28 7.58 1wnbD1 THR 26 HA -0.04 0.34 0.87 -0.75 4.39 4.80 1wnbD1 THR 26 HB -0.02 0.01 0.09 -0.04 4.32 4.36 1wnbD1 THR 26 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.07 1wnbD1 GLY 27 H -0.28 0.36 0.19 -0.55 8.43 8.16 1wnbD1 GLY 27 HA2 -0.17 0.00 0.33 -0.51 4.01 3.66 1wnbD1 GLY 27 HA3 -0.07 -0.01 0.64 -0.51 4.01 4.06 1wnbD1 ASP 28 H 0.01 -0.01 -0.29 -0.55 8.40 7.57 1wnbD1 ASP 28 HA 0.09 0.10 0.60 -0.75 4.63 4.67 1wnbD1 ASP 28 HB2 0.01 -0.06 0.01 -0.04 2.71 2.63 1wnbD1 ASP 28 HB3 0.01 0.15 0.01 -0.04 2.70 2.83 1wnbD1 VAL 29 H 0.01 0.13 0.14 -0.55 8.24 7.97 1wnbD1 VAL 29 HA -0.31 0.12 0.67 -0.75 4.13 3.86 1wnbD1 VAL 29 HB -0.09 0.00 0.09 -0.04 2.12 2.08 1wnbD1 VAL 29 HG13 -0.21 -0.01 -0.13 -0.04 0.97 0.57 1wnbD1 VAL 29 HG23 -0.26 0.00 -0.00 -0.04 0.95 0.65 1wnbD1 LEU 30 H -0.11 0.71 0.45 -0.55 8.37 8.88 1wnbD1 LEU 30 HA -0.04 0.08 0.75 -0.75 4.35 4.38 1wnbD1 LEU 30 HB2 -0.04 0.07 0.05 -0.04 1.64 1.69 1wnbD1 LEU 30 HB3 -0.03 0.00 -0.03 -0.04 1.64 1.55 1wnbD1 LEU 30 HG -0.00 -0.12 -0.11 -0.04 1.64 1.37 1wnbD1 LEU 30 HD13 0.01 0.05 -0.23 -0.04 0.93 0.72 1wnbD1 LEU 30 HD23 -0.01 -0.00 0.01 -0.04 0.89 0.85 1wnbD1 LEU 31 H -0.12 0.31 0.25 -0.55 8.37 8.26 1wnbD1 LEU 31 HA -0.09 0.05 0.25 -0.75 4.35 3.80 1wnbD1 LEU 31 HB2 -0.10 -0.02 0.11 -0.04 1.64 1.58 1wnbD1 LEU 31 HB3 -0.07 0.25 0.17 -0.04 1.64 1.95 1wnbD1 LEU 31 HG -0.06 0.07 -0.26 -0.04 1.64 1.35 1wnbD1 LEU 31 HD13 -0.10 -0.04 -0.25 -0.04 0.93 0.49 1wnbD1 LEU 31 HD23 -0.09 0.04 -0.24 -0.04 0.89 0.56 1wnbD1 GLU 32 H -0.11 0.21 0.14 -0.55 8.60 8.29 1wnbD1 GLU 32 HA -0.09 0.30 0.93 -0.75 4.29 4.68 1wnbD1 GLU 32 HB2 -0.08 -0.01 0.08 -0.04 2.09 2.04 1wnbD1 GLU 32 HB3 -0.06 -0.02 -0.13 -0.04 1.99 1.74 1wnbD1 GLU 32 HG2 -0.08 0.00 -0.22 -0.04 2.34 2.00 1wnbD1 GLU 32 HG3 -0.08 -0.03 -0.15 -0.04 2.34 2.03 1wnbD1 ILE 33 H -0.10 0.64 0.30 -0.55 8.25 8.53 1wnbD1 ILE 33 HA -0.18 0.15 0.90 -0.75 4.18 4.29 1wnbD1 ILE 33 HB -0.93 -0.02 0.04 -0.04 1.89 0.94 1wnbD1 ILE 33 HG12 -0.21 0.07 -0.29 -0.04 1.49 1.02 1wnbD1 ILE 33 HG13 -0.27 -0.03 -0.35 -0.04 1.21 0.51 1wnbD1 ILE 33 HG23 -0.47 0.05 -0.10 -0.04 0.93 0.36 1wnbD1 ILE 33 HD13 -0.33 0.01 -0.11 -0.04 0.88 0.41 1wnbD1 ALA 34 H -0.04 0.16 0.12 -0.55 8.40 8.10 1wnbD1 ALA 34 HA 0.09 0.07 0.29 -0.75 4.34 4.03 1wnbD1 ALA 34 HB3 0.04 0.02 -0.10 -0.04 1.41 1.32 1wnbD1 GLU 35 H 0.16 0.63 -0.06 -0.55 8.60 8.78 1wnbD1 GLU 35 HA 0.38 0.11 0.34 -0.75 4.29 4.37 1wnbD1 GLU 35 HB2 0.06 -0.23 0.05 -0.04 2.09 1.92 1wnbD1 GLU 35 HB3 0.00 0.10 0.12 -0.04 1.99 2.17 1wnbD1 GLU 35 HG2 -0.00 -0.02 -0.01 -0.04 2.34 2.27 1wnbD1 GLU 35 HG3 0.10 0.46 0.12 -0.04 2.34 2.98 1wnbD1 ALA 36 H 0.10 0.58 0.35 -0.55 8.40 8.89 1wnbD1 ALA 36 HA 0.07 -0.06 0.69 -0.75 4.34 4.29 1wnbD1 ALA 36 HB3 0.04 0.00 0.11 -0.04 1.41 1.53 1wnbD1 SER 37 H 0.04 0.00 0.21 -0.55 8.46 8.17 1wnbD1 SER 37 HA 0.03 0.18 0.70 -0.75 4.49 4.64 1wnbD1 SER 37 HB2 0.03 0.03 0.10 -0.04 3.95 4.06 1wnbD1 SER 37 HB3 0.03 0.09 -0.16 -0.04 3.93 3.85 1wnbD1 ALA 38 H 0.02 0.19 0.14 -0.55 8.40 8.21 1wnbD1 ALA 38 HA 0.03 0.17 0.39 -0.75 4.34 4.18 1wnbD1 ALA 38 HB3 0.03 0.04 0.10 -0.04 1.41 1.54 1wnbD1 GLU 39 H 0.03 0.06 -0.14 -0.55 8.60 8.01 1wnbD1 GLU 39 HA 0.04 0.14 0.47 -0.75 4.29 4.18 1wnbD1 GLU 39 HB2 0.03 -0.06 0.02 -0.04 2.09 2.04 1wnbD1 GLU 39 HB3 0.03 0.07 -0.03 -0.04 1.99 2.02 1wnbD1 GLU 39 HG2 0.02 0.07 0.02 -0.04 2.34 2.41 1wnbD1 GLU 39 HG3 0.02 -0.06 0.03 -0.04 2.34 2.30 1wnbD1 GLN 40 H 0.03 0.03 -0.27 -0.55 8.47 7.71 1wnbD1 GLN 40 HA 0.02 0.09 0.45 -0.75 4.36 4.17 1wnbD1 GLN 40 HB2 0.03 -0.05 0.17 -0.04 2.15 2.26 1wnbD1 GLN 40 HB3 0.03 0.07 0.00 -0.04 2.02 2.08 1wnbD1 GLN 40 HG2 0.02 0.10 -0.01 -0.04 2.40 2.48 1wnbD1 GLN 40 HG3 0.03 -0.07 0.01 -0.04 2.39 2.32 1wnbD1 GLN 40 HE21 0.04 0.45 0.12 -0.04 6.97 7.54 1wnbD1 GLN 40 HE22 0.03 0.01 -0.05 -0.04 7.69 7.64 1wnbD1 VAL 41 H 0.03 0.43 -0.18 -0.55 8.24 7.97 1wnbD1 VAL 41 HA 0.02 0.03 0.40 -0.75 4.13 3.82 1wnbD1 VAL 41 HB 0.05 0.10 0.08 -0.04 2.12 2.31 1wnbD1 VAL 41 HG13 0.06 0.00 -0.26 -0.04 0.97 0.73 1wnbD1 VAL 41 HG23 0.03 0.03 -0.04 -0.04 0.95 0.92 1wnbD1 ASP 42 H 0.06 0.42 -0.20 -0.55 8.40 8.13 1wnbD1 ASP 42 HA 0.13 0.06 0.35 -0.75 4.63 4.42 1wnbD1 ASP 42 HB2 0.11 0.04 0.10 -0.04 2.71 2.92 1wnbD1 ASP 42 HB3 0.07 0.07 0.18 -0.04 2.70 2.97 1wnbD1 ALA 43 H 0.03 0.55 -0.11 -0.55 8.40 8.32 1wnbD1 ALA 43 HA 0.01 0.01 0.40 -0.75 4.34 4.00 1wnbD1 ALA 43 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 1wnbD1 ALA 44 H -0.01 0.59 -0.20 -0.55 8.40 8.23 1wnbD1 ALA 44 HA -0.02 -0.03 0.53 -0.75 4.34 4.06 1wnbD1 ALA 44 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 1wnbD1 VAL 45 H -0.12 0.52 -0.10 -0.55 8.24 7.99 1wnbD1 VAL 45 HA -0.14 0.06 0.36 -0.75 4.13 3.65 1wnbD1 VAL 45 HB -0.74 0.08 0.12 -0.04 2.12 1.55 1wnbD1 VAL 45 HG13 -0.48 -0.02 -0.15 -0.04 0.97 0.28 1wnbD1 VAL 45 HG23 -0.19 0.07 0.03 -0.04 0.95 0.81 1wnbD1 ARG 46 H -0.10 0.59 -0.11 -0.55 8.46 8.29 1wnbD1 ARG 46 HA -0.03 0.04 0.42 -0.75 4.34 4.02 1wnbD1 ARG 46 HB2 0.00 0.05 0.07 -0.04 1.90 1.98 1wnbD1 ARG 46 HB3 0.02 -0.05 0.02 -0.04 1.80 1.76 1wnbD1 ARG 46 HG2 0.07 -0.03 0.01 -0.04 1.67 1.68 1wnbD1 ARG 46 HG3 0.05 0.20 0.01 -0.04 1.67 1.89 1wnbD1 ARG 46 HD2 0.04 -0.01 -0.03 -0.04 3.22 3.18 1wnbD1 ARG 46 HD3 0.07 -0.02 -0.03 -0.04 3.22 3.20 1wnbD1 ALA 47 H -0.03 0.43 -0.29 -0.55 8.40 7.97 1wnbD1 ALA 47 HA 0.01 0.03 0.61 -0.75 4.34 4.23 1wnbD1 ALA 47 HB3 -0.01 0.01 0.14 -0.04 1.41 1.51 1wnbD1 ALA 48 H -0.03 0.42 -0.17 -0.55 8.40 8.07 1wnbD1 ALA 48 HA -0.00 0.27 0.46 -0.75 4.34 4.31 1wnbD1 ALA 48 HB3 -0.04 0.01 -0.02 -0.04 1.41 1.31 1wnbD1 ASP 49 H -0.01 0.48 -0.10 -0.55 8.40 8.23 1wnbD1 ASP 49 HA 0.07 0.06 0.44 -0.75 4.63 4.45 1wnbD1 ASP 49 HB2 -0.00 0.07 0.11 -0.04 2.71 2.84 1wnbD1 ASP 49 HB3 0.03 0.00 0.14 -0.04 2.70 2.83 1wnbD1 ALA 50 H 0.05 0.46 -0.23 -0.55 8.40 8.13 1wnbD1 ALA 50 HA 0.07 0.00 0.45 -0.75 4.34 4.11 1wnbD1 ALA 50 HB3 0.04 -0.00 0.13 -0.04 1.41 1.53 1wnbD1 ALA 51 H 0.07 0.63 -0.20 -0.55 8.40 8.35 1wnbD1 ALA 51 HA 0.08 -0.04 0.36 -0.75 4.34 3.99 1wnbD1 ALA 51 HB3 0.04 0.05 -0.03 -0.04 1.41 1.43 1wnbD1 PHE 52 H 0.26 0.47 -0.39 -0.55 8.34 8.13 1wnbD1 PHE 52 HA 0.22 -0.01 0.30 -0.75 4.62 4.38 1wnbD1 PHE 52 HB2 0.09 0.06 0.07 -0.04 3.15 3.33 1wnbD1 PHE 52 HB3 0.07 0.16 0.10 -0.04 3.06 3.35 1wnbD1 PHE 52 HD2 0.14 0.00 -0.02 -0.04 7.28 7.37 1wnbD1 PHE 52 HE2 0.07 0.13 -0.02 -0.04 7.38 7.51 1wnbD1 PHE 52 HZ 0.04 0.12 -0.25 -0.04 7.32 7.19 1wnbD1 ALA 53 H 0.11 0.35 -0.32 -0.55 8.40 8.00 1wnbD1 ALA 53 HA -0.12 0.05 0.38 -0.75 4.34 3.90 1wnbD1 ALA 53 HB3 0.03 -0.00 0.09 -0.04 1.41 1.48 1wnbD1 GLU 54 H 0.04 0.20 -0.06 -0.55 8.60 8.23 1wnbD1 GLU 54 HA -0.02 0.13 0.88 -0.75 4.29 4.52 1wnbD1 GLU 54 HB2 0.09 0.05 0.11 -0.04 2.09 2.31 1wnbD1 GLU 54 HB3 0.07 -0.04 -0.01 -0.04 1.99 1.97 1wnbD1 GLU 54 HG2 0.01 0.01 0.00 -0.04 2.34 2.33 1wnbD1 GLU 54 HG3 0.03 -0.02 -0.01 -0.04 2.34 2.30 1wnbD1 TRP 55 H 0.23 0.60 0.07 -0.55 7.97 8.32 1wnbD1 TRP 55 HA 0.00 -0.07 0.26 -0.75 4.62 4.06 1wnbD1 TRP 55 HB2 0.06 -0.08 0.02 -0.04 3.23 3.19 1wnbD1 TRP 55 HB3 0.08 0.05 -0.08 -0.04 3.23 3.23 1wnbD1 TRP 55 HD1 0.19 0.05 -0.66 -0.04 7.22 6.76 1wnbD1 TRP 55 HE1 0.09 0.16 -0.06 -0.04 10.20 10.35 1wnbD1 TRP 55 HE3 0.07 -0.06 0.03 -0.04 7.59 7.59 1wnbD1 TRP 55 HZ2 0.25 0.05 -0.02 -0.04 7.44 7.68 1wnbD1 TRP 55 HZ3 0.05 -0.05 -0.01 -0.04 7.13 7.09 1wnbD1 TRP 55 HH2 0.16 -0.04 -0.01 -0.04 7.19 7.26 1wnbD1 GLY 56 H -0.29 0.49 -0.28 -0.55 8.43 7.81 1wnbD1 GLY 56 HA2 -0.26 0.28 0.62 -0.51 4.01 4.14 1wnbD1 GLY 56 HA3 -0.76 0.01 0.37 -0.51 4.01 3.12 1wnbD1 GLN 57 H -0.21 0.39 -0.40 -0.55 8.47 7.70 1wnbD1 GLN 57 HA -0.15 0.17 0.89 -0.75 4.36 4.52 1wnbD1 GLN 57 HB2 -0.10 0.07 0.12 -0.04 2.15 2.20 1wnbD1 GLN 57 HB3 -0.09 -0.14 0.19 -0.04 2.02 1.94 1wnbD1 GLN 57 HG2 -0.11 -0.03 0.01 -0.04 2.40 2.22 1wnbD1 GLN 57 HG3 -0.17 0.13 -0.04 -0.04 2.39 2.27 1wnbD1 GLN 57 HE21 -0.04 -0.18 0.04 -0.04 6.97 6.75 1wnbD1 GLN 57 HE22 -0.07 0.35 0.23 -0.04 7.69 8.15 1wnbD1 THR 58 H -0.33 0.38 -0.22 -0.55 8.28 7.57 1wnbD1 THR 58 HA -0.15 -0.07 0.67 -0.75 4.39 4.09 1wnbD1 THR 58 HB -0.33 -0.12 0.07 -0.04 4.32 3.91 1wnbD1 THR 58 HG23 -0.09 -0.01 0.03 -0.04 1.22 1.11 1wnbD1 THR 59 H -0.12 -0.02 0.19 -0.55 8.28 7.79 1wnbD1 THR 59 HA -0.10 0.28 0.70 -0.75 4.39 4.52 1wnbD1 THR 59 HB -0.06 0.02 0.19 -0.04 4.32 4.42 1wnbD1 THR 59 HG23 -0.05 0.03 0.11 -0.04 1.22 1.26 1wnbD1 PRO 60 HA -0.08 0.22 0.55 -0.51 4.44 4.62 1wnbD1 PRO 60 HB2 -0.04 -0.14 0.10 -0.04 2.28 2.16 1wnbD1 PRO 60 HB3 -0.04 0.28 -0.03 -0.04 2.02 2.20 1wnbD1 PRO 60 HG2 -0.04 0.00 0.16 -0.04 2.03 2.11 1wnbD1 PRO 60 HG3 -0.06 0.23 0.17 -0.04 2.03 2.33 1wnbD1 PRO 60 HD2 -0.06 -0.02 0.28 -0.04 3.68 3.83 1wnbD1 PRO 60 HD3 -0.08 0.29 0.25 -0.04 3.65 4.07 1wnbD1 LYS 61 H -0.05 0.13 -0.13 -0.55 8.42 7.82 1wnbD1 LYS 61 HA -0.02 0.10 0.40 -0.75 4.32 4.04 1wnbD1 LYS 61 HB2 -0.03 0.03 0.12 -0.04 1.87 1.95 1wnbD1 LYS 61 HB3 -0.03 -0.02 0.04 -0.04 1.79 1.74 1wnbD1 LYS 61 HG2 -0.02 -0.01 -0.04 -0.04 1.46 1.35 1wnbD1 LYS 61 HG3 -0.02 0.02 0.04 -0.04 1.46 1.46 1wnbD1 LYS 61 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 1wnbD1 LYS 61 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.60 1wnbD1 LYS 61 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1wnbD1 LYS 61 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1wnbD1 VAL 62 H -0.06 0.16 -0.28 -0.55 8.24 7.50 1wnbD1 VAL 62 HA -0.01 0.00 0.34 -0.75 4.13 3.71 1wnbD1 VAL 62 HB -0.08 0.08 0.16 -0.04 2.12 2.24 1wnbD1 VAL 62 HG13 0.01 0.02 -0.06 -0.04 0.97 0.90 1wnbD1 VAL 62 HG23 -0.02 -0.02 0.04 -0.04 0.95 0.91 1wnbD1 ARG 63 H -0.10 0.44 -0.19 -0.55 8.46 8.05 1wnbD1 ARG 63 HA 0.19 0.01 0.40 -0.75 4.34 4.19 1wnbD1 ARG 63 HB2 -0.07 0.08 0.15 -0.04 1.90 2.02 1wnbD1 ARG 63 HB3 0.09 0.04 -0.02 -0.04 1.80 1.87 1wnbD1 ARG 63 HG2 -0.99 -0.13 -0.02 -0.04 1.67 0.50 1wnbD1 ARG 63 HG3 -0.44 0.09 -0.07 -0.04 1.67 1.21 1wnbD1 ARG 63 HD2 -0.47 0.13 -0.01 -0.04 3.22 2.84 1wnbD1 ARG 63 HD3 -1.09 0.07 -0.02 -0.04 3.22 2.15 1wnbD1 ALA 64 H 0.01 0.76 0.02 -0.55 8.40 8.64 1wnbD1 ALA 64 HA 0.07 -0.02 0.51 -0.75 4.34 4.15 1wnbD1 ALA 64 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 1wnbD1 GLU 65 H 0.01 0.49 -0.31 -0.55 8.60 8.25 1wnbD1 GLU 65 HA 0.00 -0.06 0.31 -0.75 4.29 3.79 1wnbD1 GLU 65 HB2 -0.00 0.15 0.17 -0.04 2.09 2.37 1wnbD1 GLU 65 HB3 -0.02 -0.05 -0.03 -0.04 1.99 1.85 1wnbD1 GLU 65 HG2 -0.01 -0.08 0.02 -0.04 2.34 2.23 1wnbD1 GLU 65 HG3 -0.00 0.05 0.03 -0.04 2.34 2.38 1wnbD1 CYS 66 H -0.00 0.63 0.01 -0.55 8.50 8.59 1wnbD1 CYS 66 HA -0.25 -0.00 0.59 -0.75 4.58 4.16 1wnbD1 CYS 66 HB2 0.05 0.20 0.16 -0.04 2.97 3.34 1wnbD1 CYS 66 HB3 -1.28 -0.09 -0.04 -0.04 2.97 1.52 1wnbD1 LEU 67 H 0.09 0.61 -0.23 -0.55 8.37 8.29 1wnbD1 LEU 67 HA 0.21 -0.01 0.35 -0.75 4.35 4.15 1wnbD1 LEU 67 HB2 0.18 0.10 0.16 -0.04 1.64 2.04 1wnbD1 LEU 67 HB3 0.30 -0.01 0.01 -0.04 1.64 1.90 1wnbD1 LEU 67 HG 0.39 0.09 -0.08 -0.04 1.64 2.00 1wnbD1 LEU 67 HD13 0.22 -0.02 -0.23 -0.04 0.93 0.87 1wnbD1 LEU 67 HD23 0.45 -0.03 -0.05 -0.04 0.89 1.22 1wnbD1 LEU 68 H 0.05 0.64 0.01 -0.55 8.37 8.52 1wnbD1 LEU 68 HA 0.07 -0.01 0.54 -0.75 4.35 4.20 1wnbD1 LEU 68 HB2 0.02 0.12 0.10 -0.04 1.64 1.84 1wnbD1 LEU 68 HB3 0.03 -0.09 0.02 -0.04 1.64 1.56 1wnbD1 LEU 68 HG 0.05 0.17 0.07 -0.04 1.64 1.88 1wnbD1 LEU 68 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.82 1wnbD1 LEU 68 HD23 0.05 -0.02 0.03 -0.04 0.89 0.91 1wnbD1 LYS 69 H -0.03 0.52 -0.20 -0.55 8.42 8.15 1wnbD1 LYS 69 HA -0.01 -0.02 0.49 -0.75 4.32 4.02 1wnbD1 LYS 69 HB2 -0.09 0.15 0.15 -0.04 1.87 2.03 1wnbD1 LYS 69 HB3 -0.04 -0.07 0.09 -0.04 1.79 1.73 1wnbD1 LYS 69 HG2 -0.02 -0.11 0.03 -0.04 1.46 1.31 1wnbD1 LYS 69 HG3 -0.04 0.31 0.13 -0.04 1.46 1.83 1wnbD1 LYS 69 HD2 -0.08 0.08 -0.01 -0.04 1.69 1.64 1wnbD1 LYS 69 HD3 -0.05 -0.04 0.02 -0.04 1.68 1.56 1wnbD1 LYS 69 HE2 -0.02 -0.07 -0.01 -0.04 2.99 2.85 1wnbD1 LYS 69 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.89 1wnbD1 LEU 70 H -0.06 0.51 -0.22 -0.55 8.37 8.05 1wnbD1 LEU 70 HA -0.06 0.01 0.46 -0.75 4.35 4.01 1wnbD1 LEU 70 HB2 0.05 0.07 0.07 -0.04 1.64 1.79 1wnbD1 LEU 70 HB3 -0.17 0.14 0.12 -0.04 1.64 1.70 1wnbD1 LEU 70 HG -0.75 -0.07 -0.21 -0.04 1.64 0.57 1wnbD1 LEU 70 HD13 -0.06 -0.02 -0.03 -0.04 0.93 0.77 1wnbD1 LEU 70 HD23 -0.33 0.01 -0.08 -0.04 0.89 0.44 1wnbD1 ALA 71 H -0.04 0.65 -0.12 -0.55 8.40 8.35 1wnbD1 ALA 71 HA -0.00 -0.02 0.48 -0.75 4.34 4.04 1wnbD1 ALA 71 HB3 0.13 0.01 0.09 -0.04 1.41 1.60 1wnbD1 ASP 72 H 0.02 0.68 -0.13 -0.55 8.40 8.42 1wnbD1 ASP 72 HA 0.04 -0.05 0.42 -0.75 4.63 4.29 1wnbD1 ASP 72 HB2 0.01 0.21 0.16 -0.04 2.71 3.04 1wnbD1 ASP 72 HB3 0.02 -0.07 -0.04 -0.04 2.70 2.58 1wnbD1 VAL 73 H 0.01 0.50 -0.27 -0.55 8.24 7.93 1wnbD1 VAL 73 HA 0.05 -0.01 0.41 -0.75 4.13 3.83 1wnbD1 VAL 73 HB 0.02 0.13 0.13 -0.04 2.12 2.36 1wnbD1 VAL 73 HG13 0.07 -0.00 -0.14 -0.04 0.97 0.85 1wnbD1 VAL 73 HG23 0.01 0.05 0.03 -0.04 0.95 0.99 1wnbD1 ILE 74 H 0.03 0.60 -0.06 -0.55 8.25 8.27 1wnbD1 ILE 74 HA 0.36 0.00 0.46 -0.75 4.18 4.25 1wnbD1 ILE 74 HB 0.03 0.11 0.10 -0.04 1.89 2.09 1wnbD1 ILE 74 HG12 -0.15 -0.08 -0.04 -0.04 1.49 1.18 1wnbD1 ILE 74 HG13 -0.03 0.11 0.02 -0.04 1.21 1.26 1wnbD1 ILE 74 HG23 -0.12 -0.03 -0.15 -0.04 0.93 0.58 1wnbD1 ILE 74 HD13 -0.19 -0.01 -0.12 -0.04 0.88 0.51 1wnbD1 GLU 75 H 0.08 0.65 -0.14 -0.55 8.60 8.64 1wnbD1 GLU 75 HA 0.10 -0.05 0.25 -0.75 4.29 3.84 1wnbD1 GLU 75 HB2 0.07 0.06 0.10 -0.04 2.09 2.28 1wnbD1 GLU 75 HB3 0.07 0.14 0.12 -0.04 1.99 2.28 1wnbD1 GLU 75 HG2 0.07 -0.02 -0.08 -0.04 2.34 2.26 1wnbD1 GLU 75 HG3 0.06 -0.06 0.03 -0.04 2.34 2.33 1wnbD1 GLU 76 H 0.09 0.54 -0.29 -0.55 8.60 8.39 1wnbD1 GLU 76 HA 0.07 -0.03 0.32 -0.75 4.29 3.90 1wnbD1 GLU 76 HB2 0.06 0.14 0.17 -0.04 2.09 2.42 1wnbD1 GLU 76 HB3 0.05 -0.08 0.00 -0.04 1.99 1.92 1wnbD1 GLU 76 HG2 0.04 -0.09 0.05 -0.04 2.34 2.30 1wnbD1 GLU 76 HG3 0.05 0.08 0.06 -0.04 2.34 2.48 1wnbD1 ASN 77 H 0.16 0.47 -0.46 -0.55 8.53 8.15 1wnbD1 ASN 77 HA 0.05 0.07 0.86 -0.75 4.76 4.99 1wnbD1 ASN 77 HB2 0.13 0.14 0.13 -0.04 2.88 3.24 1wnbD1 ASN 77 HB3 -0.20 -0.19 0.18 -0.04 2.79 2.54 1wnbD1 ASN 77 HD21 0.01 -0.05 -0.06 -0.04 7.03 6.90 1wnbD1 ASN 77 HD22 0.07 0.43 0.03 -0.04 7.74 8.24 1wnbD1 GLY 78 H 0.19 0.45 -0.29 -0.55 8.43 8.23 1wnbD1 GLY 78 HA2 0.31 0.05 0.27 -0.51 4.01 4.13 1wnbD1 GLY 78 HA3 0.30 0.11 0.33 -0.51 4.01 4.24 1wnbD1 GLN 79 H 0.20 0.20 -0.07 -0.55 8.47 8.25 1wnbD1 GLN 79 HA -0.01 0.05 0.33 -0.75 4.36 3.98 1wnbD1 GLN 79 HB2 0.02 0.05 0.12 -0.04 2.15 2.29 1wnbD1 GLN 79 HB3 -0.01 0.02 0.02 -0.04 2.02 2.01 1wnbD1 GLN 79 HG2 -0.13 0.04 0.02 -0.04 2.40 2.29 1wnbD1 GLN 79 HG3 -0.09 0.01 -0.04 -0.04 2.39 2.23 1wnbD1 GLN 79 HE21 -1.37 0.00 -0.02 -0.04 6.97 5.54 1wnbD1 GLN 79 HE22 -0.86 0.02 0.00 -0.04 7.69 6.80 1wnbD1 VAL 80 H 0.02 0.15 -0.24 -0.55 8.24 7.63 1wnbD1 VAL 80 HA -0.03 0.02 0.37 -0.75 4.13 3.75 1wnbD1 VAL 80 HB -0.20 0.12 0.10 -0.04 2.12 2.10 1wnbD1 VAL 80 HG13 -0.13 -0.00 -0.03 -0.04 0.97 0.77 1wnbD1 VAL 80 HG23 -0.05 0.00 0.03 -0.04 0.95 0.89 1wnbD1 PHE 81 H 0.09 0.65 -0.07 -0.55 8.34 8.45 1wnbD1 PHE 81 HA 0.06 -0.04 0.40 -0.75 4.62 4.29 1wnbD1 PHE 81 HB2 0.09 0.21 0.14 -0.04 3.15 3.56 1wnbD1 PHE 81 HB3 0.08 -0.10 -0.04 -0.04 3.06 2.96 1wnbD1 PHE 81 HD2 0.06 0.02 -0.01 -0.04 7.28 7.31 1wnbD1 PHE 81 HE2 0.04 0.12 -0.00 -0.04 7.38 7.49 1wnbD1 PHE 81 HZ 0.03 0.02 -0.16 -0.04 7.32 7.17 1wnbD1 ALA 82 H 0.28 0.73 -0.09 -0.55 8.40 8.77 1wnbD1 ALA 82 HA 0.18 -0.05 0.38 -0.75 4.34 4.10 1wnbD1 ALA 82 HB3 0.27 0.03 0.04 -0.04 1.41 1.71 1wnbD1 GLU 83 H 0.08 0.64 -0.06 -0.55 8.60 8.71 1wnbD1 GLU 83 HA 0.04 -0.02 0.39 -0.75 4.29 3.95 1wnbD1 GLU 83 HB2 0.01 0.13 0.18 -0.04 2.09 2.37 1wnbD1 GLU 83 HB3 0.01 -0.04 0.01 -0.04 1.99 1.93 1wnbD1 GLU 83 HG2 -0.01 -0.06 0.04 -0.04 2.34 2.27 1wnbD1 GLU 83 HG3 -0.01 0.11 0.06 -0.04 2.34 2.46 1wnbD1 LEU 84 H 0.06 0.60 -0.08 -0.55 8.37 8.41 1wnbD1 LEU 84 HA 0.03 0.04 0.42 -0.75 4.35 4.09 1wnbD1 LEU 84 HB2 0.11 0.10 0.15 -0.04 1.64 1.96 1wnbD1 LEU 84 HB3 0.07 -0.14 -0.08 -0.04 1.64 1.46 1wnbD1 LEU 84 HG -0.01 0.07 0.04 -0.04 1.64 1.70 1wnbD1 LEU 84 HD13 -0.06 -0.00 -0.11 -0.04 0.93 0.72 1wnbD1 LEU 84 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 1wnbD1 GLU 85 H 0.13 0.65 -0.02 -0.55 8.60 8.82 1wnbD1 GLU 85 HA 0.08 -0.05 0.49 -0.75 4.29 4.06 1wnbD1 GLU 85 HB2 0.14 0.10 0.16 -0.04 2.09 2.44 1wnbD1 GLU 85 HB3 0.10 0.08 0.11 -0.04 1.99 2.24 1wnbD1 GLU 85 HG2 0.08 -0.01 0.02 -0.04 2.34 2.39 1wnbD1 GLU 85 HG3 0.06 0.05 0.07 -0.04 2.34 2.48 1wnbD1 SER 86 H 0.07 0.73 -0.09 -0.55 8.46 8.62 1wnbD1 SER 86 HA 0.02 0.01 0.49 -0.75 4.49 4.26 1wnbD1 SER 86 HB2 0.05 -0.01 0.06 -0.04 3.95 4.00 1wnbD1 SER 86 HB3 0.04 0.04 0.13 -0.04 3.93 4.10 1wnbD1 ARG 87 H 0.03 0.75 0.01 -0.55 8.46 8.69 1wnbD1 ARG 87 HA 0.01 -0.04 0.55 -0.75 4.34 4.10 1wnbD1 ARG 87 HB2 0.02 0.09 0.23 -0.04 1.90 2.20 1wnbD1 ARG 87 HB3 0.01 -0.04 0.02 -0.04 1.80 1.75 1wnbD1 ARG 87 HG2 0.01 -0.09 0.07 -0.04 1.67 1.62 1wnbD1 ARG 87 HG3 0.01 0.11 0.07 -0.04 1.67 1.82 1wnbD1 ARG 87 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 1wnbD1 ARG 87 HD3 0.00 -0.05 0.02 -0.04 3.22 3.15 1wnbD1 ASN 88 H 0.04 0.58 -0.05 -0.55 8.53 8.55 1wnbD1 ASN 88 HA 0.04 0.12 0.57 -0.75 4.76 4.74 1wnbD1 ASN 88 HB2 0.05 0.00 0.15 -0.04 2.88 3.04 1wnbD1 ASN 88 HB3 0.07 -0.01 0.09 -0.04 2.79 2.89 1wnbD1 ASN 88 HD21 0.09 0.23 0.35 -0.04 7.03 7.66 1wnbD1 ASN 88 HD22 0.07 0.20 0.41 -0.04 7.74 8.37 1wnbD1 CYS 89 H 0.03 0.38 -0.08 -0.55 8.50 8.27 1wnbD1 CYS 89 HA 0.02 0.24 1.08 -0.75 4.58 5.16 1wnbD1 CYS 89 HB2 0.01 -0.03 0.12 -0.04 2.97 3.03 1wnbD1 CYS 89 HB3 0.01 0.03 0.21 -0.04 2.97 3.18 1wnbD1 GLY 90 H -0.01 0.44 0.05 -0.55 8.43 8.36 1wnbD1 GLY 90 HA2 -0.04 -0.05 0.41 -0.51 4.01 3.82 1wnbD1 GLY 90 HA3 -0.08 0.07 0.42 -0.51 4.01 3.91 1wnbD1 LYS 91 H -0.02 0.03 -0.44 -0.55 8.42 7.43 1wnbD1 LYS 91 HA -0.08 0.07 0.44 -0.75 4.32 3.99 1wnbD1 LYS 91 HB2 -0.01 -0.11 -0.09 -0.04 1.87 1.63 1wnbD1 LYS 91 HB3 -0.06 -0.00 -0.04 -0.04 1.79 1.65 1wnbD1 LYS 91 HG2 -0.11 0.02 0.03 -0.04 1.46 1.36 1wnbD1 LYS 91 HG3 -0.05 0.09 -0.02 -0.04 1.46 1.44 1wnbD1 LYS 91 HD2 0.02 -0.02 -0.14 -0.04 1.69 1.51 1wnbD1 LYS 91 HD3 0.03 -0.09 -0.04 -0.04 1.68 1.54 1wnbD1 LYS 91 HE2 -0.07 0.15 0.10 -0.04 2.99 3.14 1wnbD1 LYS 91 HE3 0.01 -0.20 0.07 -0.04 2.99 2.83 1wnbD1 PRO 92 HA 0.01 0.13 0.54 -0.51 4.44 4.61 1wnbD1 PRO 92 HB2 -0.40 -0.25 0.07 -0.04 2.28 1.65 1wnbD1 PRO 92 HB3 0.02 0.26 0.04 -0.04 2.02 2.30 1wnbD1 PRO 92 HG2 -0.10 0.13 -0.05 -0.04 2.03 1.97 1wnbD1 PRO 92 HG3 -0.01 0.05 -0.23 -0.04 2.03 1.80 1wnbD1 PRO 92 HD2 -0.19 -0.02 0.20 -0.04 3.68 3.63 1wnbD1 PRO 92 HD3 -0.11 0.13 0.26 -0.04 3.65 3.89 1wnbD1 LEU 93 H 0.04 0.78 0.23 -0.55 8.37 8.87 1wnbD1 LEU 93 HA 0.05 0.05 0.25 -0.75 4.35 3.95 1wnbD1 LEU 93 HB2 0.04 0.02 0.01 -0.04 1.64 1.68 1wnbD1 LEU 93 HB3 0.08 0.02 0.07 -0.04 1.64 1.76 1wnbD1 LEU 93 HG 0.04 -0.04 -0.19 -0.04 1.64 1.41 1wnbD1 LEU 93 HD13 0.05 -0.01 -0.12 -0.04 0.93 0.81 1wnbD1 LEU 93 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.84 1wnbD1 HIS 94 H 0.16 0.25 -0.17 -0.55 8.41 8.11 1wnbD1 HIS 94 HA 0.16 0.02 0.33 -0.75 4.63 4.39 1wnbD1 HIS 94 HB2 0.11 0.00 0.06 -0.04 3.26 3.39 1wnbD1 HIS 94 HB3 0.08 -0.00 0.07 -0.04 3.20 3.30 1wnbD1 HIS 94 HD2 0.05 0.03 0.01 -0.04 6.97 7.01 1wnbD1 HIS 94 HE1 0.09 -0.03 0.00 -0.04 7.75 7.77 1wnbD1 SER 95 H -0.66 0.23 -0.32 -0.55 8.46 7.16 1wnbD1 SER 95 HA 0.06 0.03 0.42 -0.75 4.49 4.25 1wnbD1 SER 95 HB2 -0.20 0.19 0.09 -0.04 3.95 3.98 1wnbD1 SER 95 HB3 0.05 -0.05 0.03 -0.04 3.93 3.92 1wnbD1 ALA 96 H 0.02 0.51 -0.16 -0.55 8.40 8.22 1wnbD1 ALA 96 HA 0.11 -0.02 0.44 -0.75 4.34 4.12 1wnbD1 ALA 96 HB3 0.09 0.02 0.05 -0.04 1.41 1.53 1wnbD1 PHE 97 H 0.24 0.72 -0.06 -0.55 8.34 8.69 1wnbD1 PHE 97 HA 0.08 -0.01 0.37 -0.75 4.62 4.30 1wnbD1 PHE 97 HB2 0.07 -0.02 0.06 -0.04 3.15 3.22 1wnbD1 PHE 97 HB3 0.08 0.07 0.10 -0.04 3.06 3.27 1wnbD1 PHE 97 HD2 0.08 0.02 -0.11 -0.04 7.28 7.23 1wnbD1 PHE 97 HE2 0.07 -0.06 -0.09 -0.04 7.38 7.26 1wnbD1 PHE 97 HZ 0.06 0.01 -0.03 -0.04 7.32 7.32 1wnbD1 ASN 98 H 0.17 0.66 -0.04 -0.55 8.53 8.77 1wnbD1 ASN 98 HA -0.17 0.06 0.38 -0.75 4.76 4.27 1wnbD1 ASN 98 HB2 0.15 0.07 0.06 -0.04 2.88 3.12 1wnbD1 ASN 98 HB3 0.08 -0.04 0.03 -0.04 2.79 2.81 1wnbD1 ASN 98 HD21 0.25 -0.07 0.02 -0.04 7.03 7.18 1wnbD1 ASN 98 HD22 0.27 0.01 -0.03 -0.04 7.74 7.95 1wnbD1 ASP 99 H 0.09 0.48 -0.09 -0.55 8.40 8.33 1wnbD1 ASP 99 HA 0.05 0.18 0.91 -0.75 4.63 5.01 1wnbD1 ASP 99 HB2 0.22 0.09 0.15 -0.04 2.71 3.12 1wnbD1 ASP 99 HB3 0.10 -0.05 0.02 -0.04 2.70 2.72 1wnbD1 GLU 100 H 0.09 0.34 0.13 -0.55 8.60 8.62 1wnbD1 GLU 100 HA 0.03 0.06 0.37 -0.75 4.29 4.00 1wnbD1 GLU 100 HB2 0.09 0.10 0.15 -0.04 2.09 2.38 1wnbD1 GLU 100 HB3 0.06 -0.11 0.02 -0.04 1.99 1.91 1wnbD1 GLU 100 HG2 0.19 -0.01 -0.03 -0.04 2.34 2.46 1wnbD1 GLU 100 HG3 0.17 0.10 0.11 -0.04 2.34 2.67 1wnbD1 ILE 101 H 0.02 0.52 0.07 -0.55 8.25 8.31 1wnbD1 ILE 101 HA 0.02 -0.06 0.35 -0.75 4.18 3.73 1wnbD1 ILE 101 HB -0.14 0.28 0.14 -0.04 1.89 2.13 1wnbD1 ILE 101 HG12 0.11 0.16 0.09 -0.04 1.49 1.81 1wnbD1 ILE 101 HG13 0.23 0.03 0.06 -0.04 1.21 1.48 1wnbD1 ILE 101 HG23 0.07 -0.04 -0.11 -0.04 0.93 0.80 1wnbD1 ILE 101 HD13 0.14 -0.04 -0.08 -0.04 0.88 0.85 1wnbD1 PRO 102 HA -0.00 0.01 0.47 -0.51 4.44 4.40 1wnbD1 PRO 102 HB2 -0.02 0.10 0.00 -0.04 2.28 2.32 1wnbD1 PRO 102 HB3 -0.03 -0.02 0.08 -0.04 2.02 2.01 1wnbD1 PRO 102 HG2 -0.10 0.26 0.03 -0.04 2.03 2.18 1wnbD1 PRO 102 HG3 -0.15 -0.03 0.04 -0.04 2.03 1.85 1wnbD1 PRO 102 HD2 -0.06 0.08 -0.68 -0.04 3.68 2.97 1wnbD1 PRO 102 HD3 -0.19 0.30 0.05 -0.04 3.65 3.77 1wnbD1 ALA 103 H 0.01 0.41 -0.30 -0.55 8.40 7.98 1wnbD1 ALA 103 HA 0.03 -0.00 0.41 -0.75 4.34 4.03 1wnbD1 ALA 103 HB3 0.02 0.04 0.07 -0.04 1.41 1.50 1wnbD1 ILE 104 H 0.03 0.59 -0.07 -0.55 8.25 8.25 1wnbD1 ILE 104 HA 0.08 0.03 0.49 -0.75 4.18 4.02 1wnbD1 ILE 104 HB 0.02 0.15 0.09 -0.04 1.89 2.11 1wnbD1 ILE 104 HG12 -0.06 -0.05 -0.10 -0.04 1.49 1.24 1wnbD1 ILE 104 HG13 -0.02 0.07 -0.02 -0.04 1.21 1.20 1wnbD1 ILE 104 HG23 0.08 -0.02 -0.16 -0.04 0.93 0.80 1wnbD1 ILE 104 HD13 -0.03 -0.05 -0.23 -0.04 0.88 0.52 1wnbD1 VAL 105 H 0.08 0.61 -0.07 -0.55 8.24 8.32 1wnbD1 VAL 105 HA 0.20 0.04 0.42 -0.75 4.13 4.03 1wnbD1 VAL 105 HB 0.07 0.10 0.14 -0.04 2.12 2.39 1wnbD1 VAL 105 HG13 0.09 -0.01 -0.08 -0.04 0.97 0.93 1wnbD1 VAL 105 HG23 0.07 0.03 -0.04 -0.04 0.95 0.98 1wnbD1 ASP 106 H 0.09 0.42 -0.29 -0.55 8.40 8.07 1wnbD1 ASP 106 HA 0.11 -0.01 0.19 -0.75 4.63 4.16 1wnbD1 ASP 106 HB2 0.05 0.08 0.12 -0.04 2.71 2.93 1wnbD1 ASP 106 HB3 0.05 0.05 0.16 -0.04 2.70 2.92 1wnbD1 VAL 107 H 0.12 0.61 -0.16 -0.55 8.24 8.25 1wnbD1 VAL 107 HA 0.09 -0.06 0.43 -0.75 4.13 3.84 1wnbD1 VAL 107 HB 0.04 0.17 0.11 -0.04 2.12 2.39 1wnbD1 VAL 107 HG13 0.15 -0.02 -0.27 -0.04 0.97 0.80 1wnbD1 VAL 107 HG23 0.27 0.09 0.04 -0.04 0.95 1.30 1wnbD1 PHE 108 H 0.26 0.45 -0.26 -0.55 8.34 8.24 1wnbD1 PHE 108 HA 0.23 0.05 0.44 -0.75 4.62 4.59 1wnbD1 PHE 108 HB2 0.11 0.16 0.18 -0.04 3.15 3.55 1wnbD1 PHE 108 HB3 0.12 0.07 -0.01 -0.04 3.06 3.20 1wnbD1 PHE 108 HD2 0.11 0.08 -0.00 -0.04 7.28 7.42 1wnbD1 PHE 108 HE2 0.02 -0.02 -0.09 -0.04 7.38 7.24 1wnbD1 PHE 108 HZ 0.01 -0.01 -0.07 -0.04 7.32 7.21 1wnbD1 ARG 109 H 0.24 0.45 -0.05 -0.55 8.46 8.54 1wnbD1 ARG 109 HA 0.13 0.05 0.54 -0.75 4.34 4.31 1wnbD1 ARG 109 HB2 0.13 0.06 0.12 -0.04 1.90 2.17 1wnbD1 ARG 109 HB3 0.09 -0.04 -0.00 -0.04 1.80 1.80 1wnbD1 ARG 109 HG2 0.09 -0.01 0.04 -0.04 1.67 1.75 1wnbD1 ARG 109 HG3 0.13 0.06 0.02 -0.04 1.67 1.84 1wnbD1 ARG 109 HD2 0.08 -0.02 -0.09 -0.04 3.22 3.15 1wnbD1 ARG 109 HD3 0.06 -0.02 -0.03 -0.04 3.22 3.19 1wnbD1 PHE 110 H 0.21 0.64 -0.16 -0.55 8.34 8.48 1wnbD1 PHE 110 HA -0.06 -0.00 0.28 -0.75 4.62 4.08 1wnbD1 PHE 110 HB2 -0.13 -0.08 0.04 -0.04 3.15 2.94 1wnbD1 PHE 110 HB3 -0.23 0.15 0.14 -0.04 3.06 3.09 1wnbD1 PHE 110 HD2 -0.79 0.04 -0.13 -0.04 7.28 6.36 1wnbD1 PHE 110 HE2 -0.50 0.03 -0.17 -0.04 7.38 6.70 1wnbD1 PHE 110 HZ -0.24 -0.10 -0.03 -0.04 7.32 6.91 1wnbD1 PHE 111 H 0.23 0.49 -0.17 -0.55 8.34 8.33 1wnbD1 PHE 111 HA -0.27 -0.02 0.38 -0.75 4.62 3.95 1wnbD1 PHE 111 HB2 0.06 0.11 0.07 -0.04 3.15 3.35 1wnbD1 PHE 111 HB3 0.03 0.10 -0.16 -0.04 3.06 2.99 1wnbD1 PHE 111 HD2 0.01 0.09 -0.08 -0.04 7.28 7.25 1wnbD1 PHE 111 HE2 -0.00 -0.03 -0.12 -0.04 7.38 7.19 1wnbD1 PHE 111 HZ -0.00 -0.03 -0.22 -0.04 7.32 7.03 1wnbD1 ALA 112 H 0.14 0.43 -0.32 -0.55 8.40 8.11 1wnbD1 ALA 112 HA 0.10 0.05 0.51 -0.75 4.34 4.24 1wnbD1 ALA 112 HB3 0.07 0.04 0.09 -0.04 1.41 1.57 1wnbD1 GLY 113 H -0.09 0.42 -0.19 -0.55 8.43 8.03 1wnbD1 GLY 113 HA2 -0.07 0.02 0.47 -0.51 4.01 3.92 1wnbD1 GLY 113 HA3 -0.16 0.02 0.28 -0.51 4.01 3.65 1wnbD1 ALA 114 H -0.44 0.47 -0.08 -0.55 8.40 7.81 1wnbD1 ALA 114 HA -0.24 -0.00 0.32 -0.75 4.34 3.66 1wnbD1 ALA 114 HB3 -0.51 -0.00 -0.01 -0.04 1.41 0.85 1wnbD1 ALA 115 H -0.03 0.53 -0.28 -0.55 8.40 8.08 1wnbD1 ALA 115 HA 0.01 0.07 0.45 -0.75 4.34 4.12 1wnbD1 ALA 115 HB3 0.03 0.06 0.13 -0.04 1.41 1.58 1wnbD1 ARG 116 H -0.05 0.41 -0.50 -0.55 8.46 7.76 1wnbD1 ARG 116 HA -0.03 0.10 0.72 -0.75 4.34 4.37 1wnbD1 ARG 116 HB2 -0.04 0.12 0.06 -0.04 1.90 1.99 1wnbD1 ARG 116 HB3 -0.03 -0.11 0.13 -0.04 1.80 1.75 1wnbD1 ARG 116 HG2 -0.03 -0.09 -0.29 -0.04 1.67 1.22 1wnbD1 ARG 116 HG3 -0.03 0.24 -0.03 -0.04 1.67 1.81 1wnbD1 ARG 116 HD2 -0.02 -0.00 -0.05 -0.04 3.22 3.10 1wnbD1 ARG 116 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.13 1wnbD1 CYS 117 H -0.05 0.51 -0.32 -0.55 8.50 8.09 1wnbD1 CYS 117 HA -0.04 0.19 0.87 -0.75 4.58 4.85 1wnbD1 CYS 117 HB2 -0.09 0.02 0.09 -0.04 2.97 2.95 1wnbD1 CYS 117 HB3 -0.06 -0.09 0.17 -0.04 2.97 2.96 1wnbD1 LEU 118 H -0.02 0.17 -0.16 -0.55 8.37 7.81 1wnbD1 LEU 118 HA -0.02 -0.01 0.42 -0.75 4.35 3.98 1wnbD1 LEU 118 HB2 -0.01 0.00 0.11 -0.04 1.64 1.70 1wnbD1 LEU 118 HB3 0.00 0.08 0.01 -0.04 1.64 1.69 1wnbD1 LEU 118 HG -0.00 0.08 -0.02 -0.04 1.64 1.65 1wnbD1 LEU 118 HD13 0.02 0.02 -0.04 -0.04 0.93 0.89 1wnbD1 LEU 118 HD23 0.02 -0.04 -0.06 -0.04 0.89 0.77 1wnbD1 ASN 119 H -0.02 0.04 0.18 -0.55 8.53 8.19 1wnbD1 ASN 119 HA -0.01 0.13 0.64 -0.75 4.76 4.77 1wnbD1 ASN 119 HB2 -0.02 -0.03 0.15 -0.04 2.88 2.94 1wnbD1 ASN 119 HB3 -0.00 0.04 0.08 -0.04 2.79 2.87 1wnbD1 ASN 119 HD21 -0.02 -0.04 0.01 -0.04 7.03 6.94 1wnbD1 ASN 119 HD22 -0.03 0.01 0.05 -0.04 7.74 7.72 1wnbD1 GLY 120 H 0.00 0.21 0.17 -0.55 8.43 8.27 1wnbD1 GLY 120 HA2 0.01 0.11 0.36 -0.51 4.01 3.97 1wnbD1 GLY 120 HA3 0.01 0.12 0.33 -0.51 4.01 3.96 1wnbD1 LEU 121 H 0.01 0.21 0.15 -0.55 8.37 8.18 1wnbD1 LEU 121 HA 0.01 0.09 0.77 -0.75 4.35 4.47 1wnbD1 LEU 121 HB2 -0.04 -0.01 0.03 -0.04 1.64 1.59 1wnbD1 LEU 121 HB3 -0.04 0.05 0.03 -0.04 1.64 1.64 1wnbD1 LEU 121 HG -0.04 -0.03 -0.11 -0.04 1.64 1.42 1wnbD1 LEU 121 HD13 -0.13 0.00 -0.05 -0.04 0.93 0.71 1wnbD1 LEU 121 HD23 -0.03 0.03 -0.06 -0.04 0.89 0.79 1wnbD1 ALA 122 H 0.07 0.09 0.10 -0.55 8.40 8.11 1wnbD1 ALA 122 HA 0.06 0.02 0.50 -0.75 4.34 4.16 1wnbD1 ALA 122 HB3 0.09 0.01 0.09 -0.04 1.41 1.56 1wnbD1 ALA 123 H 0.07 0.06 0.26 -0.55 8.40 8.24 1wnbD1 ALA 123 HA 0.17 0.22 0.86 -0.75 4.34 4.84 1wnbD1 ALA 123 HB3 0.07 -0.02 0.15 -0.04 1.41 1.57 1wnbD1 GLY 124 H 0.18 0.61 0.43 -0.55 8.43 9.11 1wnbD1 GLY 124 HA2 -0.01 0.03 0.50 -0.51 4.01 4.03 1wnbD1 GLY 124 HA3 -0.16 0.06 0.18 -0.51 4.01 3.59 1wnbD1 GLU 125 H -0.15 0.19 0.07 -0.55 8.60 8.16 1wnbD1 GLU 125 HA 0.02 0.52 1.07 -0.75 4.29 5.14 1wnbD1 GLU 125 HB2 -0.05 -0.04 0.20 -0.04 2.09 2.16 1wnbD1 GLU 125 HB3 -0.04 0.02 0.07 -0.04 1.99 2.00 1wnbD1 GLU 125 HG2 0.03 -0.10 -0.02 -0.04 2.34 2.21 1wnbD1 GLU 125 HG3 -0.04 0.12 -0.35 -0.04 2.34 2.02 1wnbD1 TYR 126 H 0.19 0.26 0.04 -0.55 8.29 8.23 1wnbD1 TYR 126 HA -0.00 0.09 0.57 -0.75 4.56 4.47 1wnbD1 TYR 126 HB2 -0.01 0.01 0.04 -0.04 3.06 3.06 1wnbD1 TYR 126 HB3 -0.02 0.00 0.04 -0.04 2.98 2.96 1wnbD1 TYR 126 HD2 0.00 0.02 -0.01 -0.04 7.15 7.12 1wnbD1 TYR 126 HE2 -0.00 0.07 -0.04 -0.04 6.85 6.84 1wnbD1 LEU 127 H 0.09 0.25 -0.09 -0.55 8.37 8.07 1wnbD1 LEU 127 HA 0.02 0.11 0.67 -0.75 4.35 4.39 1wnbD1 LEU 127 HB2 -0.03 0.03 -0.05 -0.04 1.64 1.55 1wnbD1 LEU 127 HB3 -0.06 -0.03 0.03 -0.04 1.64 1.54 1wnbD1 LEU 127 HG -0.06 0.15 -0.17 -0.04 1.64 1.52 1wnbD1 LEU 127 HD13 -0.03 -0.02 0.03 -0.04 0.93 0.86 1wnbD1 LEU 127 HD23 -0.54 -0.01 -0.06 -0.04 0.89 0.24 1wnbD1 GLU 128 H 0.02 0.14 0.02 -0.55 8.60 8.23 1wnbD1 GLU 128 HA -0.00 0.01 0.45 -0.75 4.29 4.00 1wnbD1 GLU 128 HB2 0.04 -0.00 0.09 -0.04 2.09 2.17 1wnbD1 GLU 128 HB3 0.02 0.02 -0.06 -0.04 1.99 1.93 1wnbD1 GLU 128 HG2 0.01 0.01 0.03 -0.04 2.34 2.34 1wnbD1 GLU 128 HG3 0.00 0.02 0.06 -0.04 2.34 2.38 1wnbD1 GLY 129 H -0.09 0.10 0.20 -0.55 8.43 8.08 1wnbD1 GLY 129 HA2 -0.29 -0.03 0.35 -0.51 4.01 3.54 1wnbD1 GLY 129 HA3 -0.17 0.10 0.47 -0.51 4.01 3.90 1wnbD1 HIS 130 H -0.18 0.33 -0.09 -0.55 8.41 7.93 1wnbD1 HIS 130 HA -0.20 0.27 0.85 -0.75 4.63 4.79 1wnbD1 HIS 130 HB2 -0.04 0.01 -0.02 -0.04 3.26 3.17 1wnbD1 HIS 130 HB3 -0.02 -0.03 -0.22 -0.04 3.20 2.89 1wnbD1 HIS 130 HD2 -0.02 -0.01 -0.23 -0.04 6.97 6.66 1wnbD1 HIS 130 HE1 -0.02 -0.03 -0.06 -0.04 7.75 7.59 1wnbD1 THR 131 H 0.07 0.57 0.23 -0.55 8.28 8.60 1wnbD1 THR 131 HA 0.10 0.17 0.74 -0.75 4.39 4.64 1wnbD1 THR 131 HB 0.15 -0.01 0.18 -0.04 4.32 4.60 1wnbD1 THR 131 HG23 0.10 -0.00 -0.17 -0.04 1.22 1.10 1wnbD1 SER 132 H 0.20 0.73 0.50 -0.55 8.46 9.34 1wnbD1 SER 132 HA 0.16 0.28 1.13 -0.75 4.49 5.31 1wnbD1 SER 132 HB2 0.32 -0.04 0.17 -0.04 3.95 4.36 1wnbD1 SER 132 HB3 0.32 0.06 -0.01 -0.04 3.93 4.26 1wnbD1 MET 133 H 0.13 0.65 0.41 -0.55 8.47 9.11 1wnbD1 MET 133 HA 0.11 0.13 0.86 -0.75 4.52 4.87 1wnbD1 MET 133 HB2 0.06 0.04 0.12 -0.04 2.15 2.32 1wnbD1 MET 133 HB3 0.07 -0.03 -0.02 -0.04 2.03 2.01 1wnbD1 MET 133 HG2 0.05 0.04 0.12 -0.04 2.63 2.80 1wnbD1 MET 133 HG3 0.04 0.03 -0.24 -0.04 2.56 2.36 1wnbD1 MET 133 HE3 0.02 -0.01 -0.05 -0.04 2.10 2.02 1wnbD1 ILE 134 H 0.05 0.23 0.20 -0.55 8.25 8.18 1wnbD1 ILE 134 HA 0.06 0.34 1.07 -0.75 4.18 4.90 1wnbD1 ILE 134 HB 0.02 -0.08 0.22 -0.04 1.89 2.00 1wnbD1 ILE 134 HG12 -0.01 -0.07 -0.32 -0.04 1.49 1.05 1wnbD1 ILE 134 HG13 -0.06 -0.06 -0.04 -0.04 1.21 1.01 1wnbD1 ILE 134 HG23 0.00 0.02 -0.06 -0.04 0.93 0.86 1wnbD1 ILE 134 HD13 -0.04 0.04 -0.07 -0.04 0.88 0.76 1wnbD1 ARG 135 H 0.04 0.55 0.40 -0.55 8.46 8.89 1wnbD1 ARG 135 HA 0.02 0.18 0.90 -0.75 4.34 4.68 1wnbD1 ARG 135 HB2 0.02 -0.01 0.02 -0.04 1.90 1.89 1wnbD1 ARG 135 HB3 0.01 0.02 0.10 -0.04 1.80 1.90 1wnbD1 ARG 135 HG2 0.02 0.02 -0.10 -0.04 1.67 1.56 1wnbD1 ARG 135 HG3 0.03 -0.05 -0.16 -0.04 1.67 1.45 1wnbD1 ARG 135 HD2 0.01 -0.05 -0.07 -0.04 3.22 3.08 1wnbD1 ARG 135 HD3 0.02 -0.02 -0.09 -0.04 3.22 3.09 1wnbD1 ARG 136 H 0.01 0.19 0.05 -0.55 8.46 8.17 1wnbD1 ARG 136 HA 0.03 0.25 0.76 -0.75 4.34 4.62 1wnbD1 ARG 136 HB2 0.01 -0.04 0.10 -0.04 1.90 1.94 1wnbD1 ARG 136 HB3 0.03 0.08 0.08 -0.04 1.80 1.94 1wnbD1 ARG 136 HG2 0.02 0.03 -0.02 -0.04 1.67 1.67 1wnbD1 ARG 136 HG3 0.02 0.02 -0.18 -0.04 1.67 1.49 1wnbD1 ARG 136 HD2 0.02 -0.04 -0.05 -0.04 3.22 3.12 1wnbD1 ARG 136 HD3 0.04 0.07 -0.07 -0.04 3.22 3.21 1wnbD1 ASP 137 H 0.03 0.35 0.16 -0.55 8.40 8.40 1wnbD1 ASP 137 HA 0.03 0.24 0.81 -0.75 4.63 4.95 1wnbD1 ASP 137 HB2 0.05 -0.05 0.11 -0.04 2.71 2.78 1wnbD1 ASP 137 HB3 0.07 0.17 0.13 -0.04 2.70 3.03 1wnbD1 PRO 138 HA 0.12 0.21 0.59 -0.51 4.44 4.85 1wnbD1 PRO 138 HB2 0.46 -0.12 -0.14 -0.04 2.28 2.43 1wnbD1 PRO 138 HB3 0.20 0.06 -0.28 -0.04 2.02 1.96 1wnbD1 PRO 138 HG2 0.18 -0.03 0.19 -0.04 2.03 2.32 1wnbD1 PRO 138 HG3 0.04 0.17 0.30 -0.04 2.03 2.51 1wnbD1 PRO 138 HD2 0.11 -0.03 0.26 -0.04 3.68 3.97 1wnbD1 PRO 138 HD3 0.03 0.12 0.37 -0.04 3.65 4.13 1wnbD1 LEU 139 H 0.08 0.24 0.11 -0.55 8.37 8.25 1wnbD1 LEU 139 HA 0.03 0.13 0.73 -0.75 4.35 4.48 1wnbD1 LEU 139 HB2 -0.03 -0.04 -0.14 -0.04 1.64 1.40 1wnbD1 LEU 139 HB3 -0.01 -0.01 -0.02 -0.04 1.64 1.55 1wnbD1 LEU 139 HG 0.06 0.07 -0.16 -0.04 1.64 1.57 1wnbD1 LEU 139 HD13 0.04 -0.01 -0.14 -0.04 0.93 0.78 1wnbD1 LEU 139 HD23 0.01 0.02 -0.28 -0.04 0.89 0.60 1wnbD1 GLY 140 H -0.23 0.14 0.01 -0.55 8.43 7.81 1wnbD1 GLY 140 HA2 -2.36 0.04 0.28 -0.51 4.01 1.46 1wnbD1 GLY 140 HA3 -0.60 0.16 0.86 -0.51 4.01 3.92 1wnbD1 VAL 141 H -0.24 0.23 0.19 -0.55 8.24 7.87 1wnbD1 VAL 141 HA -0.09 0.26 0.80 -0.75 4.13 4.34 1wnbD1 VAL 141 HB -0.07 0.14 0.18 -0.04 2.12 2.33 1wnbD1 VAL 141 HG13 -0.06 -0.02 -0.19 -0.04 0.97 0.65 1wnbD1 VAL 141 HG23 -0.08 -0.01 -0.13 -0.04 0.95 0.69 1wnbD1 VAL 142 H -0.03 0.68 0.39 -0.55 8.24 8.73 1wnbD1 VAL 142 HA 0.03 0.17 0.88 -0.75 4.13 4.45 1wnbD1 VAL 142 HB 0.02 -0.00 0.06 -0.04 2.12 2.16 1wnbD1 VAL 142 HG13 0.17 -0.01 -0.23 -0.04 0.97 0.85 1wnbD1 VAL 142 HG23 0.12 0.02 -0.16 -0.04 0.95 0.89 1wnbD1 ALA 143 H 0.03 0.75 0.35 -0.55 8.40 8.97 1wnbD1 ALA 143 HA 0.01 0.19 0.90 -0.75 4.34 4.69 1wnbD1 ALA 143 HB3 0.03 -0.01 0.04 -0.04 1.41 1.43 1wnbD1 SER 144 H 0.02 0.61 0.34 -0.55 8.46 8.88 1wnbD1 SER 144 HA 0.06 0.26 1.06 -0.75 4.49 5.12 1wnbD1 SER 144 HB2 0.01 -0.09 0.03 -0.04 3.95 3.86 1wnbD1 SER 144 HB3 0.03 -0.02 -0.10 -0.04 3.93 3.80 1wnbD1 ILE 145 H 0.06 0.87 0.36 -0.55 8.25 8.98 1wnbD1 ILE 145 HA 0.03 0.24 1.06 -0.75 4.18 4.76 1wnbD1 ILE 145 HB 0.04 -0.04 0.14 -0.04 1.89 1.99 1wnbD1 ILE 145 HG12 0.04 0.03 -0.30 -0.04 1.49 1.23 1wnbD1 ILE 145 HG13 0.04 -0.03 -0.13 -0.04 1.21 1.05 1wnbD1 ILE 145 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.79 1wnbD1 ILE 145 HD13 0.03 0.01 -0.15 -0.04 0.88 0.74 1wnbD1 ALA 146 H 0.03 0.58 0.26 -0.55 8.40 8.72 1wnbD1 ALA 146 HA 0.02 0.22 0.96 -0.75 4.34 4.79 1wnbD1 ALA 146 HB3 0.03 -0.01 -0.03 -0.04 1.41 1.35 1wnbD1 PRO 147 HA -0.11 0.10 0.74 -0.51 4.44 4.66 1wnbD1 PRO 147 HB2 -0.41 -0.20 0.05 -0.04 2.28 1.68 1wnbD1 PRO 147 HB3 -0.22 0.21 0.06 -0.04 2.02 2.02 1wnbD1 PRO 147 HG2 -0.09 -0.14 -0.04 -0.04 2.03 1.72 1wnbD1 PRO 147 HG3 -0.07 0.09 0.01 -0.04 2.03 2.02 1wnbD1 PRO 147 HD2 -0.03 0.06 0.19 -0.04 3.68 3.86 1wnbD1 PRO 147 HD3 -0.01 0.29 0.33 -0.04 3.65 4.21 1wnbD1 TRP 148 H -0.65 0.12 0.18 -0.55 7.97 7.06 1wnbD1 TRP 148 HA 0.02 0.18 0.63 -0.75 4.62 4.70 1wnbD1 TRP 148 HB2 0.01 0.15 0.11 -0.04 3.23 3.46 1wnbD1 TRP 148 HB3 0.02 -0.13 0.09 -0.04 3.23 3.17 1wnbD1 TRP 148 HD1 -0.01 -0.06 0.10 -0.04 7.22 7.20 1wnbD1 TRP 148 HE1 -0.07 -0.02 0.04 -0.04 10.20 10.12 1wnbD1 TRP 148 HE3 -0.04 0.12 -0.46 -0.04 7.59 7.17 1wnbD1 TRP 148 HZ2 -0.36 -0.00 0.02 -0.04 7.44 7.05 1wnbD1 TRP 148 HZ3 -0.07 0.16 0.04 -0.04 7.13 7.22 1wnbD1 TRP 148 HH2 -0.48 0.16 0.06 -0.04 7.19 6.88 1wnbD1 ASN 149 H -0.40 -0.00 -0.16 -0.55 8.53 7.42 1wnbD1 ASN 149 HA 0.20 0.17 0.35 -0.75 4.76 4.73 1wnbD1 ASN 149 HB2 -0.27 0.36 0.11 -0.04 2.88 3.04 1wnbD1 ASN 149 HB3 -0.36 -0.08 0.04 -0.04 2.79 2.35 1wnbD1 ASN 149 HD21 0.23 -0.10 -0.05 -0.04 7.03 7.06 1wnbD1 ASN 149 HD22 0.03 0.24 -0.21 -0.04 7.74 7.76 1wnbD1 TYR 150 H 0.00 0.05 -0.28 -0.55 8.29 7.52 1wnbD1 TYR 150 HA -0.03 0.26 0.84 -0.75 4.56 4.87 1wnbD1 TYR 150 HB2 -0.26 -0.02 0.08 -0.04 3.06 2.82 1wnbD1 TYR 150 HB3 -0.23 -0.13 0.07 -0.04 2.98 2.65 1wnbD1 TYR 150 HD2 -0.10 -0.09 -0.05 -0.04 7.15 6.87 1wnbD1 TYR 150 HE2 0.06 -0.05 -0.02 -0.04 6.85 6.80 1wnbD1 PRO 151 HA 0.04 0.19 0.31 -0.51 4.44 4.47 1wnbD1 PRO 151 HB2 0.08 -0.15 0.14 -0.04 2.28 2.30 1wnbD1 PRO 151 HB3 0.09 0.22 0.13 -0.04 2.02 2.42 1wnbD1 PRO 151 HG2 0.09 0.06 0.07 -0.04 2.03 2.21 1wnbD1 PRO 151 HG3 0.12 0.10 0.02 -0.04 2.03 2.23 1wnbD1 PRO 151 HD2 0.05 0.02 0.12 -0.04 3.68 3.83 1wnbD1 PRO 151 HD3 0.02 0.43 -0.40 -0.04 3.65 3.66 1wnbD1 LEU 152 H 0.04 0.16 -0.01 -0.55 8.37 8.01 1wnbD1 LEU 152 HA -0.01 0.10 0.34 -0.75 4.35 4.02 1wnbD1 LEU 152 HB2 0.01 -0.03 0.08 -0.04 1.64 1.65 1wnbD1 LEU 152 HB3 -0.06 0.03 -0.02 -0.04 1.64 1.55 1wnbD1 LEU 152 HG -0.20 -0.03 -0.05 -0.04 1.64 1.32 1wnbD1 LEU 152 HD13 -0.51 0.02 -0.10 -0.04 0.93 0.29 1wnbD1 LEU 152 HD23 -0.20 0.01 -0.08 -0.04 0.89 0.57 1wnbD1 MET 153 H -0.05 0.04 -0.32 -0.55 8.47 7.60 1wnbD1 MET 153 HA -0.18 0.06 0.22 -0.75 4.52 3.86 1wnbD1 MET 153 HB2 -0.17 -0.02 0.02 -0.04 2.15 1.94 1wnbD1 MET 153 HB3 -0.36 0.03 0.02 -0.04 2.03 1.68 1wnbD1 MET 153 HG2 -1.29 0.02 -0.18 -0.04 2.63 1.13 1wnbD1 MET 153 HG3 -0.32 0.01 -0.05 -0.04 2.56 2.15 1wnbD1 MET 153 HE3 -0.13 0.01 -0.04 -0.04 2.10 1.89 1wnbD1 MET 154 H -0.19 0.69 -0.14 -0.55 8.47 8.28 1wnbD1 MET 154 HA -0.30 0.02 0.45 -0.75 4.52 3.93 1wnbD1 MET 154 HB2 -0.07 0.11 0.11 -0.04 2.15 2.26 1wnbD1 MET 154 HB3 -0.04 -0.00 0.05 -0.04 2.03 2.00 1wnbD1 MET 154 HG2 -0.24 0.05 0.10 -0.04 2.63 2.49 1wnbD1 MET 154 HG3 -0.09 -0.12 0.02 -0.04 2.56 2.33 1wnbD1 MET 154 HE3 -1.45 -0.00 -0.13 -0.04 2.10 0.47 1wnbD1 ALA 155 H -0.04 0.50 -0.09 -0.55 8.40 8.22 1wnbD1 ALA 155 HA 0.03 0.02 0.53 -0.75 4.34 4.17 1wnbD1 ALA 155 HB3 0.03 0.02 0.07 -0.04 1.41 1.49 1wnbD1 ALA 156 H -0.03 0.63 -0.15 -0.55 8.40 8.31 1wnbD1 ALA 156 HA -0.08 0.01 0.48 -0.75 4.34 4.00 1wnbD1 ALA 156 HB3 -0.13 0.03 0.07 -0.04 1.41 1.35 1wnbD1 TRP 157 H 0.13 0.46 -0.03 -0.55 7.97 7.98 1wnbD1 TRP 157 HA -0.09 -0.01 0.39 -0.75 4.62 4.15 1wnbD1 TRP 157 HB2 -0.03 0.04 0.12 -0.04 3.23 3.32 1wnbD1 TRP 157 HB3 0.01 0.00 -0.02 -0.04 3.23 3.18 1wnbD1 TRP 157 HD1 -0.08 -0.04 -0.12 -0.04 7.22 6.94 1wnbD1 TRP 157 HE1 -0.10 -0.02 -0.10 -0.04 10.20 9.94 1wnbD1 TRP 157 HE3 0.01 0.05 -0.06 -0.04 7.59 7.54 1wnbD1 TRP 157 HZ2 -0.24 -0.01 -0.13 -0.04 7.44 7.01 1wnbD1 TRP 157 HZ3 -0.24 -0.02 -0.09 -0.04 7.13 6.74 1wnbD1 TRP 157 HH2 -0.65 -0.02 -0.11 -0.04 7.19 6.37 1wnbD1 LYS 158 H 0.08 0.33 -0.43 -0.55 8.42 7.85 1wnbD1 LYS 158 HA -0.02 0.16 0.69 -0.75 4.32 4.39 1wnbD1 LYS 158 HB2 0.04 0.08 0.09 -0.04 1.87 2.04 1wnbD1 LYS 158 HB3 0.01 -0.03 -0.07 -0.04 1.79 1.66 1wnbD1 LYS 158 HG2 0.10 0.01 -0.09 -0.04 1.46 1.44 1wnbD1 LYS 158 HG3 0.14 0.01 -0.20 -0.04 1.46 1.38 1wnbD1 LYS 158 HD2 0.11 0.10 -0.13 -0.04 1.69 1.72 1wnbD1 LYS 158 HD3 0.07 -0.07 -0.27 -0.04 1.68 1.38 1wnbD1 LYS 158 HE2 0.12 -0.11 -0.08 -0.04 2.99 2.88 1wnbD1 LYS 158 HE3 0.13 0.05 -0.44 -0.04 2.99 2.69 1wnbD1 LEU 159 H -0.03 0.50 0.00 -0.55 8.37 8.30 1wnbD1 LEU 159 HA -0.11 0.03 0.28 -0.75 4.35 3.79 1wnbD1 LEU 159 HB2 0.12 0.05 0.16 -0.04 1.64 1.92 1wnbD1 LEU 159 HB3 0.10 -0.03 -0.06 -0.04 1.64 1.61 1wnbD1 LEU 159 HG 0.01 0.03 0.04 -0.04 1.64 1.68 1wnbD1 LEU 159 HD13 0.10 -0.03 -0.15 -0.04 0.93 0.81 1wnbD1 LEU 159 HD23 -0.10 -0.01 -0.07 -0.04 0.89 0.68 1wnbD1 ALA 160 H -0.24 0.58 -0.15 -0.55 8.40 8.04 1wnbD1 ALA 160 HA 0.07 -0.01 0.08 -0.75 4.34 3.72 1wnbD1 ALA 160 HB3 -0.41 -0.01 -0.00 -0.04 1.41 0.94 1wnbD1 PRO 161 HA -0.59 0.03 0.45 -0.51 4.44 3.82 1wnbD1 PRO 161 HB2 -0.34 0.22 -0.16 -0.04 2.28 1.96 1wnbD1 PRO 161 HB3 -1.03 -0.13 -0.22 -0.04 2.02 0.60 1wnbD1 PRO 161 HG2 -0.64 0.13 -0.03 -0.04 2.03 1.44 1wnbD1 PRO 161 HG3 -0.38 -0.03 0.00 -0.04 2.03 1.58 1wnbD1 PRO 161 HD2 -0.45 0.08 -0.56 -0.04 3.68 2.72 1wnbD1 PRO 161 HD3 -0.86 -0.02 0.00 -0.04 3.65 2.73 1wnbD1 ALA 162 H -0.59 0.33 -0.36 -0.55 8.40 7.24 1wnbD1 ALA 162 HA -0.60 0.10 0.39 -0.75 4.34 3.47 1wnbD1 ALA 162 HB3 -0.44 0.01 -0.02 -0.04 1.41 0.92 1wnbD1 LEU 163 H -0.11 0.59 -0.02 -0.55 8.37 8.27 1wnbD1 LEU 163 HA 0.33 0.24 0.54 -0.75 4.35 4.71 1wnbD1 LEU 163 HB2 0.17 0.02 0.00 -0.04 1.64 1.79 1wnbD1 LEU 163 HB3 0.38 -0.05 -0.03 -0.04 1.64 1.90 1wnbD1 LEU 163 HG -0.12 0.19 0.07 -0.04 1.64 1.73 1wnbD1 LEU 163 HD13 -0.40 -0.06 -0.14 -0.04 0.93 0.29 1wnbD1 LEU 163 HD23 -0.39 0.02 -0.04 -0.04 0.89 0.44 1wnbD1 ALA 164 H 0.01 0.48 -0.17 -0.55 8.40 8.17 1wnbD1 ALA 164 HA 0.14 -0.04 0.24 -0.75 4.34 3.93 1wnbD1 ALA 164 HB3 0.06 -0.02 0.06 -0.04 1.41 1.47 1wnbD1 ALA 165 H 0.02 0.26 -0.63 -0.55 8.40 7.51 1wnbD1 ALA 165 HA 0.03 0.03 0.38 -0.75 4.34 4.03 1wnbD1 ALA 165 HB3 0.08 0.02 0.01 -0.04 1.41 1.49 1wnbD1 GLY 166 H 0.15 0.30 -0.21 -0.55 8.43 8.13 1wnbD1 GLY 166 HA2 -0.26 0.02 0.28 -0.51 4.01 3.53 1wnbD1 GLY 166 HA3 -0.10 0.16 0.63 -0.51 4.01 4.18 1wnbD1 ASN 167 H 0.23 0.34 0.10 -0.55 8.53 8.65 1wnbD1 ASN 167 HA 0.37 0.08 0.89 -0.75 4.76 5.34 1wnbD1 ASN 167 HB2 0.10 0.01 -0.02 -0.04 2.88 2.93 1wnbD1 ASN 167 HB3 0.06 0.13 0.11 -0.04 2.79 3.05 1wnbD1 ASN 167 HD21 0.17 0.50 0.17 -0.04 7.03 7.83 1wnbD1 ASN 167 HD22 0.11 0.15 0.17 -0.04 7.74 8.12 1wnbD1 CYS 168 H 0.15 0.37 0.27 -0.55 8.50 8.74 1wnbD1 CYS 168 HA -0.08 0.25 0.93 -0.75 4.58 4.92 1wnbD1 CYS 168 HB2 0.04 -0.10 0.05 -0.04 2.97 2.92 1wnbD1 CYS 168 HB3 -0.05 0.10 0.21 -0.04 2.97 3.19 1wnbD1 VAL 169 H -0.13 0.66 0.33 -0.55 8.24 8.54 1wnbD1 VAL 169 HA -0.05 0.31 1.10 -0.75 4.13 4.74 1wnbD1 VAL 169 HB -0.14 -0.07 0.07 -0.04 2.12 1.94 1wnbD1 VAL 169 HG13 -0.05 -0.03 -0.28 -0.04 0.97 0.57 1wnbD1 VAL 169 HG23 -0.10 0.04 -0.30 -0.04 0.95 0.55 1wnbD1 VAL 170 H -0.03 0.72 0.34 -0.55 8.24 8.72 1wnbD1 VAL 170 HA -0.04 0.17 0.91 -0.75 4.13 4.42 1wnbD1 VAL 170 HB -0.03 0.02 0.15 -0.04 2.12 2.22 1wnbD1 VAL 170 HG13 -0.02 -0.03 -0.14 -0.04 0.97 0.74 1wnbD1 VAL 170 HG23 -0.06 -0.01 -0.26 -0.04 0.95 0.59 1wnbD1 LEU 171 H -0.02 0.85 0.36 -0.55 8.37 9.01 1wnbD1 LEU 171 HA 0.01 0.20 1.02 -0.75 4.35 4.83 1wnbD1 LEU 171 HB2 -0.01 0.02 0.02 -0.04 1.64 1.63 1wnbD1 LEU 171 HB3 0.00 -0.00 0.22 -0.04 1.64 1.82 1wnbD1 LEU 171 HG 0.03 -0.05 -0.42 -0.04 1.64 1.17 1wnbD1 LEU 171 HD13 0.02 0.05 -0.13 -0.04 0.93 0.83 1wnbD1 LEU 171 HD23 0.03 -0.02 -0.06 -0.04 0.89 0.80 1wnbD1 LYS 172 H 0.02 0.88 0.40 -0.55 8.42 9.16 1wnbD1 LYS 172 HA 0.03 0.19 0.91 -0.75 4.32 4.70 1wnbD1 LYS 172 HB2 0.01 -0.02 -0.09 -0.04 1.87 1.72 1wnbD1 LYS 172 HB3 0.02 -0.03 0.12 -0.04 1.79 1.86 1wnbD1 LYS 172 HG2 -0.01 0.29 -0.29 -0.04 1.46 1.41 1wnbD1 LYS 172 HG3 -0.02 -0.10 -0.19 -0.04 1.46 1.10 1wnbD1 LYS 172 HD2 -0.06 0.01 -0.26 -0.04 1.69 1.34 1wnbD1 LYS 172 HD3 -0.01 -0.01 -0.27 -0.04 1.68 1.35 1wnbD1 LYS 172 HE2 -0.02 -0.20 -0.19 -0.04 2.99 2.53 1wnbD1 LYS 172 HE3 0.00 -0.01 -0.10 -0.04 2.99 2.84 1wnbD1 PRO 173 HA 0.06 0.01 0.52 -0.51 4.44 4.52 1wnbD1 PRO 173 HB2 0.14 0.14 -0.18 -0.04 2.28 2.35 1wnbD1 PRO 173 HB3 0.10 -0.02 0.07 -0.04 2.02 2.14 1wnbD1 PRO 173 HG2 0.16 0.05 0.07 -0.04 2.03 2.27 1wnbD1 PRO 173 HG3 0.10 -0.02 0.02 -0.04 2.03 2.09 1wnbD1 PRO 173 HD2 0.08 0.14 0.19 -0.04 3.68 4.05 1wnbD1 PRO 173 HD3 0.07 0.19 0.07 -0.04 3.65 3.93 1wnbD1 SER 174 H 0.09 0.15 -0.04 -0.55 8.46 8.12 1wnbD1 SER 174 HA 0.08 0.05 0.60 -0.75 4.49 4.47 1wnbD1 SER 174 HB2 0.18 0.05 -0.02 -0.04 3.95 4.12 1wnbD1 SER 174 HB3 0.21 0.04 -0.06 -0.04 3.93 4.08 1wnbD1 GLU 175 H 0.01 0.11 0.12 -0.55 8.60 8.30 1wnbD1 GLU 175 HA -0.03 0.13 0.49 -0.75 4.29 4.13 1wnbD1 GLU 175 HB2 -0.19 0.05 -0.03 -0.04 2.09 1.88 1wnbD1 GLU 175 HB3 -0.24 0.04 -0.30 -0.04 1.99 1.45 1wnbD1 GLU 175 HG2 0.04 0.09 -0.17 -0.04 2.34 2.26 1wnbD1 GLU 175 HG3 -0.02 -0.02 -0.02 -0.04 2.34 2.23 1wnbD1 ILE 176 H 0.13 -0.04 -0.19 -0.55 8.25 7.61 1wnbD1 ILE 176 HA 0.12 0.11 0.60 -0.75 4.18 4.26 1wnbD1 ILE 176 HB 0.12 -0.03 0.05 -0.04 1.89 1.98 1wnbD1 ILE 176 HG12 0.09 -0.13 0.09 -0.04 1.49 1.50 1wnbD1 ILE 176 HG13 -0.16 -0.01 0.06 -0.04 1.21 1.06 1wnbD1 ILE 176 HG23 -0.10 0.02 0.07 -0.04 0.93 0.88 1wnbD1 ILE 176 HD13 -0.01 0.01 0.03 -0.04 0.88 0.87 1wnbD1 THR 177 H 0.19 0.07 -0.45 -0.55 8.28 7.54 1wnbD1 THR 177 HA 0.13 0.26 0.92 -0.75 4.39 4.94 1wnbD1 THR 177 HB 0.13 -0.10 0.15 -0.04 4.32 4.45 1wnbD1 THR 177 HG23 0.15 0.08 -0.09 -0.04 1.22 1.32 1wnbD1 PRO 178 HA 0.17 0.12 0.54 -0.51 4.44 4.75 1wnbD1 PRO 178 HB2 0.19 0.01 -0.00 -0.04 2.28 2.43 1wnbD1 PRO 178 HB3 0.52 0.07 0.00 -0.04 2.02 2.57 1wnbD1 PRO 178 HG2 -0.03 0.03 -0.13 -0.04 2.03 1.86 1wnbD1 PRO 178 HG3 0.20 0.09 -0.05 -0.04 2.03 2.23 1wnbD1 PRO 178 HD2 0.10 0.08 0.05 -0.04 3.68 3.87 1wnbD1 PRO 178 HD3 0.23 0.25 -0.44 -0.04 3.65 3.64 1wnbD1 LEU 179 H 0.09 0.16 -0.27 -0.55 8.37 7.81 1wnbD1 LEU 179 HA 0.04 0.19 0.10 -0.75 4.35 3.92 1wnbD1 LEU 179 HB2 0.06 -0.02 0.07 -0.04 1.64 1.71 1wnbD1 LEU 179 HB3 0.04 0.03 -0.04 -0.04 1.64 1.63 1wnbD1 LEU 179 HG 0.02 -0.01 0.00 -0.04 1.64 1.62 1wnbD1 LEU 179 HD13 0.02 0.01 -0.02 -0.04 0.93 0.89 1wnbD1 LEU 179 HD23 -0.02 0.02 -0.07 -0.04 0.89 0.78 1wnbD1 THR 180 H 0.12 0.14 -0.08 -0.55 8.28 7.92 1wnbD1 THR 180 HA 0.26 0.11 0.54 -0.75 4.39 4.55 1wnbD1 THR 180 HB 0.26 0.04 0.02 -0.04 4.32 4.59 1wnbD1 THR 180 HG23 0.23 0.02 0.04 -0.04 1.22 1.46 1wnbD1 ALA 181 H 0.12 0.14 -0.56 -0.55 8.40 7.55 1wnbD1 ALA 181 HA 0.11 0.06 0.33 -0.75 4.34 4.09 1wnbD1 ALA 181 HB3 0.09 0.04 0.01 -0.04 1.41 1.52 1wnbD1 LEU 182 H 0.09 0.59 -0.04 -0.55 8.37 8.46 1wnbD1 LEU 182 HA 0.05 0.09 0.55 -0.75 4.35 4.28 1wnbD1 LEU 182 HB2 0.02 0.14 0.00 -0.04 1.64 1.76 1wnbD1 LEU 182 HB3 0.00 -0.09 -0.20 -0.04 1.64 1.31 1wnbD1 LEU 182 HG 0.08 0.18 0.01 -0.04 1.64 1.87 1wnbD1 LEU 182 HD13 -0.04 -0.04 -0.18 -0.04 0.93 0.63 1wnbD1 LEU 182 HD23 0.08 0.04 -0.29 -0.04 0.89 0.68 1wnbD1 LYS 183 H 0.09 0.47 -0.22 -0.55 8.42 8.21 1wnbD1 LYS 183 HA -0.02 0.01 0.49 -0.75 4.32 4.05 1wnbD1 LYS 183 HB2 -0.05 0.01 0.09 -0.04 1.87 1.87 1wnbD1 LYS 183 HB3 0.08 0.07 0.14 -0.04 1.79 2.03 1wnbD1 LYS 183 HG2 -0.74 -0.03 -0.07 -0.04 1.46 0.58 1wnbD1 LYS 183 HG3 -0.25 -0.02 -0.12 -0.04 1.46 1.03 1wnbD1 LYS 183 HD2 -0.12 -0.01 0.03 -0.04 1.69 1.55 1wnbD1 LYS 183 HD3 -0.18 -0.00 -0.02 -0.04 1.68 1.43 1wnbD1 LYS 183 HE2 -0.24 -0.04 -0.03 -0.04 2.99 2.64 1wnbD1 LYS 183 HE3 -0.24 0.02 -0.03 -0.04 2.99 2.71 1wnbD1 LEU 184 H 0.26 0.58 -0.20 -0.55 8.37 8.47 1wnbD1 LEU 184 HA 0.34 -0.01 0.33 -0.75 4.35 4.26 1wnbD1 LEU 184 HB2 0.17 0.01 0.09 -0.04 1.64 1.88 1wnbD1 LEU 184 HB3 0.11 0.20 0.11 -0.04 1.64 2.02 1wnbD1 LEU 184 HG 0.06 0.01 -0.26 -0.04 1.64 1.40 1wnbD1 LEU 184 HD13 0.05 -0.02 -0.04 -0.04 0.93 0.89 1wnbD1 LEU 184 HD23 0.06 -0.01 -0.11 -0.04 0.89 0.79 1wnbD1 ALA 185 H 0.08 0.45 -0.39 -0.55 8.40 7.99 1wnbD1 ALA 185 HA 0.02 -0.01 0.23 -0.75 4.34 3.83 1wnbD1 ALA 185 HB3 0.02 0.06 0.06 -0.04 1.41 1.51 1wnbD1 GLU 186 H 0.01 0.43 -0.16 -0.55 8.60 8.33 1wnbD1 GLU 186 HA -0.01 -0.00 0.34 -0.75 4.29 3.86 1wnbD1 GLU 186 HB2 -0.04 -0.07 0.10 -0.04 2.09 2.03 1wnbD1 GLU 186 HB3 -0.02 0.09 0.17 -0.04 1.99 2.19 1wnbD1 GLU 186 HG2 -0.02 0.05 -0.38 -0.04 2.34 1.95 1wnbD1 GLU 186 HG3 -0.03 -0.04 -0.02 -0.04 2.34 2.21 1wnbD1 LEU 187 H 0.04 0.55 -0.22 -0.55 8.37 8.19 1wnbD1 LEU 187 HA 0.01 -0.01 0.08 -0.75 4.35 3.68 1wnbD1 LEU 187 HB2 0.12 0.06 0.07 -0.04 1.64 1.84 1wnbD1 LEU 187 HB3 0.07 -0.05 -0.04 -0.04 1.64 1.58 1wnbD1 LEU 187 HG -0.04 0.03 0.01 -0.04 1.64 1.59 1wnbD1 LEU 187 HD13 -0.08 -0.02 -0.08 -0.04 0.93 0.71 1wnbD1 LEU 187 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.78 1wnbD1 ALA 188 H 0.05 0.56 -0.23 -0.55 8.40 8.23 1wnbD1 ALA 188 HA 0.05 0.10 0.59 -0.75 4.34 4.33 1wnbD1 ALA 188 HB3 0.06 -0.01 -0.02 -0.04 1.41 1.39 1wnbD1 LYS 189 H 0.02 0.51 -0.16 -0.55 8.42 8.23 1wnbD1 LYS 189 HA 0.01 -0.06 0.37 -0.75 4.32 3.89 1wnbD1 LYS 189 HB2 0.00 0.26 0.14 -0.04 1.87 2.23 1wnbD1 LYS 189 HB3 0.01 -0.08 0.01 -0.04 1.79 1.69 1wnbD1 LYS 189 HG2 -0.00 0.05 -0.18 -0.04 1.46 1.29 1wnbD1 LYS 189 HG3 -0.00 -0.10 -0.12 -0.04 1.46 1.19 1wnbD1 LYS 189 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1wnbD1 LYS 189 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.59 1wnbD1 LYS 189 HE2 -0.01 -0.15 0.05 -0.04 2.99 2.84 1wnbD1 LYS 189 HE3 -0.01 -0.06 0.03 -0.04 2.99 2.91 1wnbD1 ASP 190 H 0.02 0.11 -0.38 -0.55 8.40 7.59 1wnbD1 ASP 190 HA 0.01 0.19 0.61 -0.75 4.63 4.69 1wnbD1 ASP 190 HB2 0.00 0.01 -0.01 -0.04 2.71 2.67 1wnbD1 ASP 190 HB3 -0.00 -0.02 0.07 -0.04 2.70 2.70 1wnbD1 ILE 191 H 0.05 0.47 0.00 -0.55 8.25 8.23 1wnbD1 ILE 191 HA -0.08 0.03 0.45 -0.75 4.18 3.82 1wnbD1 ILE 191 HB 0.09 0.06 0.12 -0.04 1.89 2.11 1wnbD1 ILE 191 HG12 -0.04 -0.04 -0.03 -0.04 1.49 1.34 1wnbD1 ILE 191 HG13 0.01 -0.03 0.06 -0.04 1.21 1.21 1wnbD1 ILE 191 HG23 -0.36 -0.03 -0.02 -0.04 0.93 0.49 1wnbD1 ILE 191 HD13 0.01 -0.02 -0.07 -0.04 0.88 0.77 1wnbD1 PHE 192 H 0.19 0.17 -0.10 -0.55 8.34 8.05 1wnbD1 PHE 192 HA -0.14 0.17 0.78 -0.75 4.62 4.68 1wnbD1 PHE 192 HB2 -0.26 -0.07 -0.01 -0.04 3.15 2.77 1wnbD1 PHE 192 HB3 -0.58 0.06 0.05 -0.04 3.06 2.55 1wnbD1 PHE 192 HD2 -0.54 0.03 -0.06 -0.04 7.28 6.68 1wnbD1 PHE 192 HE2 0.05 0.00 -0.11 -0.04 7.38 7.29 1wnbD1 PHE 192 HZ 0.04 -0.03 -0.22 -0.04 7.32 7.07 1wnbD1 PRO 193 HA 0.01 0.05 0.45 -0.51 4.44 4.44 1wnbD1 PRO 193 HB2 0.02 0.05 -0.02 -0.04 2.28 2.29 1wnbD1 PRO 193 HB3 0.06 -0.00 0.11 -0.04 2.02 2.14 1wnbD1 PRO 193 HG2 0.25 0.06 0.07 -0.04 2.03 2.36 1wnbD1 PRO 193 HG3 0.11 0.04 0.07 -0.04 2.03 2.22 1wnbD1 PRO 193 HD2 -0.30 0.11 0.18 -0.04 3.68 3.63 1wnbD1 PRO 193 HD3 -0.00 0.20 0.23 -0.04 3.65 4.03 1wnbD1 ALA 194 H 0.00 0.09 0.14 -0.55 8.40 8.09 1wnbD1 ALA 194 HA -0.02 0.04 0.38 -0.75 4.34 3.99 1wnbD1 ALA 194 HB3 0.00 0.04 -0.06 -0.04 1.41 1.35 1wnbD1 GLY 195 H -0.04 0.03 0.16 -0.55 8.43 8.03 1wnbD1 GLY 195 HA2 -0.04 -0.17 0.28 -0.51 4.01 3.57 1wnbD1 GLY 195 HA3 -0.02 0.27 0.53 -0.51 4.01 4.28 1wnbD1 VAL 196 H -0.13 0.50 -0.36 -0.55 8.24 7.70 1wnbD1 VAL 196 HA -0.24 0.07 0.47 -0.75 4.13 3.67 1wnbD1 VAL 196 HB -0.39 0.12 0.04 -0.04 2.12 1.84 1wnbD1 VAL 196 HG13 -1.37 0.01 -0.08 -0.04 0.97 -0.51 1wnbD1 VAL 196 HG23 -0.40 -0.00 -0.09 -0.04 0.95 0.42 1wnbD1 VAL 197 H -0.22 0.13 -0.04 -0.55 8.24 7.57 1wnbD1 VAL 197 HA -0.22 0.30 0.99 -0.75 4.13 4.44 1wnbD1 VAL 197 HB -0.20 -0.04 -0.02 -0.04 2.12 1.82 1wnbD1 VAL 197 HG13 -0.13 -0.03 -0.27 -0.04 0.97 0.50 1wnbD1 VAL 197 HG23 -0.66 0.01 -0.12 -0.04 0.95 0.13 1wnbD1 ASN 198 H -0.09 0.71 0.33 -0.55 8.53 8.93 1wnbD1 ASN 198 HA -0.04 0.12 0.82 -0.75 4.76 4.90 1wnbD1 ASN 198 HB2 -0.04 -0.06 0.14 -0.04 2.88 2.88 1wnbD1 ASN 198 HB3 -0.03 0.10 0.23 -0.04 2.79 3.05 1wnbD1 ASN 198 HD21 -0.06 0.29 -0.15 -0.04 7.03 7.08 1wnbD1 ASN 198 HD22 -0.07 0.24 -0.20 -0.04 7.74 7.67 1wnbD1 ILE 199 H -0.01 0.36 0.33 -0.55 8.25 8.38 1wnbD1 ILE 199 HA 0.01 0.26 1.03 -0.75 4.18 4.74 1wnbD1 ILE 199 HB 0.02 -0.08 0.12 -0.04 1.89 1.91 1wnbD1 ILE 199 HG12 0.01 0.02 -0.06 -0.04 1.49 1.42 1wnbD1 ILE 199 HG13 -0.02 -0.10 -0.67 -0.04 1.21 0.38 1wnbD1 ILE 199 HG23 0.06 0.02 -0.16 -0.04 0.93 0.82 1wnbD1 ILE 199 HD13 0.01 0.01 -0.14 -0.04 0.88 0.72 1wnbD1 LEU 200 H 0.04 0.74 0.37 -0.55 8.37 8.97 1wnbD1 LEU 200 HA 0.07 0.08 0.84 -0.75 4.35 4.59 1wnbD1 LEU 200 HB2 0.03 0.05 -0.03 -0.04 1.64 1.65 1wnbD1 LEU 200 HB3 0.04 -0.11 0.08 -0.04 1.64 1.61 1wnbD1 LEU 200 HG 0.01 0.06 -0.21 -0.04 1.64 1.46 1wnbD1 LEU 200 HD13 0.01 -0.00 -0.11 -0.04 0.93 0.79 1wnbD1 LEU 200 HD23 0.02 0.01 -0.22 -0.04 0.89 0.66 1wnbD1 PHE 201 H 0.16 0.09 0.21 -0.55 8.34 8.25 1wnbD1 PHE 201 HA 0.04 0.23 0.72 -0.75 4.62 4.86 1wnbD1 PHE 201 HB2 0.04 0.09 -0.06 -0.04 3.15 3.18 1wnbD1 PHE 201 HB3 0.03 0.00 0.05 -0.04 3.06 3.10 1wnbD1 PHE 201 HD2 0.04 0.01 -0.25 -0.04 7.28 7.04 1wnbD1 PHE 201 HE2 0.03 0.14 -0.04 -0.04 7.38 7.47 1wnbD1 PHE 201 HZ 0.02 0.06 -0.06 -0.04 7.32 7.29 1wnbD1 GLY 202 H -0.63 0.31 0.06 -0.55 8.43 7.62 1wnbD1 GLY 202 HA2 -0.83 0.03 0.21 -0.51 4.01 2.90 1wnbD1 GLY 202 HA3 -0.28 0.16 0.87 -0.51 4.01 4.25 1wnbD1 ARG 203 H -0.19 0.13 0.14 -0.55 8.46 7.99 1wnbD1 ARG 203 HA -0.10 0.09 0.45 -0.75 4.34 4.03 1wnbD1 ARG 203 HB2 -0.06 -0.07 0.13 -0.04 1.90 1.85 1wnbD1 ARG 203 HB3 -0.05 -0.07 0.18 -0.04 1.80 1.82 1wnbD1 ARG 203 HG2 -0.04 0.03 0.08 -0.04 1.67 1.69 1wnbD1 ARG 203 HG3 -0.10 0.02 0.09 -0.04 1.67 1.64 1wnbD1 ARG 203 HD2 -0.02 -0.02 0.06 -0.04 3.22 3.20 1wnbD1 ARG 203 HD3 -0.00 0.09 0.04 -0.04 3.22 3.31 1wnbD1 GLY 204 H -0.04 0.15 0.21 -0.55 8.43 8.20 1wnbD1 GLY 204 HA2 -0.02 0.16 0.49 -0.51 4.01 4.13 1wnbD1 GLY 204 HA3 -0.03 0.10 0.38 -0.51 4.01 3.95 1wnbD1 LYS 205 H -0.05 0.06 -0.04 -0.55 8.42 7.83 1wnbD1 LYS 205 HA -0.05 0.16 0.35 -0.75 4.32 4.02 1wnbD1 LYS 205 HB2 -0.05 -0.09 0.11 -0.04 1.87 1.81 1wnbD1 LYS 205 HB3 -0.03 0.08 -0.10 -0.04 1.79 1.70 1wnbD1 LYS 205 HG2 -0.08 0.06 0.01 -0.04 1.46 1.41 1wnbD1 LYS 205 HG3 -0.09 -0.02 0.01 -0.04 1.46 1.32 1wnbD1 LYS 205 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.59 1wnbD1 LYS 205 HD3 -0.03 0.02 -0.04 -0.04 1.68 1.58 1wnbD1 LYS 205 HE2 -0.07 0.01 -0.02 -0.04 2.99 2.88 1wnbD1 LYS 205 HE3 -0.05 0.01 -0.02 -0.04 2.99 2.90 1wnbD1 THR 206 H -0.03 -0.06 -0.13 -0.55 8.28 7.51 1wnbD1 THR 206 HA -0.01 0.20 0.65 -0.75 4.39 4.48 1wnbD1 THR 206 HB -0.01 0.05 0.09 -0.04 4.32 4.41 1wnbD1 THR 206 HG23 -0.03 -0.03 0.05 -0.04 1.22 1.17 1wnbD1 VAL 207 H -0.04 0.26 -0.23 -0.55 8.24 7.68 1wnbD1 VAL 207 HA -0.00 0.23 0.95 -0.75 4.13 4.56 1wnbD1 VAL 207 HB -0.07 0.12 -0.20 -0.04 2.12 1.92 1wnbD1 VAL 207 HG13 -0.01 -0.01 -0.24 -0.04 0.97 0.67 1wnbD1 VAL 207 HG23 -0.04 0.01 -0.09 -0.04 0.95 0.79 1wnbD1 GLY 208 H -0.02 0.22 0.13 -0.55 8.43 8.21 1wnbD1 GLY 208 HA2 0.02 0.06 0.34 -0.51 4.01 3.92 1wnbD1 GLY 208 HA3 0.01 -0.01 0.37 -0.51 4.01 3.87 1wnbD1 ASP 209 H -0.00 0.46 0.05 -0.55 8.40 8.36 1wnbD1 ASP 209 HA -0.02 0.04 0.36 -0.75 4.63 4.25 1wnbD1 ASP 209 HB2 -0.02 0.16 0.08 -0.04 2.71 2.89 1wnbD1 ASP 209 HB3 -0.03 0.02 -0.12 -0.04 2.70 2.53 1wnbD1 PRO 210 HA 0.10 0.09 0.46 -0.51 4.44 4.59 1wnbD1 PRO 210 HB2 0.07 0.00 -0.11 -0.04 2.28 2.20 1wnbD1 PRO 210 HB3 0.06 -0.03 0.03 -0.04 2.02 2.03 1wnbD1 PRO 210 HG2 0.03 0.13 -0.08 -0.04 2.03 2.06 1wnbD1 PRO 210 HG3 0.03 0.14 -0.04 -0.04 2.03 2.12 1wnbD1 PRO 210 HD2 0.02 -0.12 -0.72 -0.04 3.68 2.81 1wnbD1 PRO 210 HD3 0.03 0.16 -0.15 -0.04 3.65 3.64 1wnbD1 LEU 211 H 0.06 0.37 -0.35 -0.55 8.37 7.90 1wnbD1 LEU 211 HA 0.07 0.00 0.38 -0.75 4.35 4.05 1wnbD1 LEU 211 HB2 0.03 -0.05 0.06 -0.04 1.64 1.64 1wnbD1 LEU 211 HB3 0.04 0.10 0.19 -0.04 1.64 1.93 1wnbD1 LEU 211 HG 0.04 0.06 -0.29 -0.04 1.64 1.41 1wnbD1 LEU 211 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 1wnbD1 LEU 211 HD23 0.02 0.00 -0.11 -0.04 0.89 0.76 1wnbD1 THR 212 H 0.10 0.68 0.04 -0.55 8.28 8.55 1wnbD1 THR 212 HA 0.07 0.04 0.12 -0.75 4.39 3.87 1wnbD1 THR 212 HB 0.10 0.03 -0.03 -0.04 4.32 4.37 1wnbD1 THR 212 HG23 0.07 -0.01 -0.06 -0.04 1.22 1.18 1wnbD1 GLY 213 H 0.16 0.20 -0.55 -0.55 8.43 7.69 1wnbD1 GLY 213 HA2 -0.11 0.12 0.51 -0.51 4.01 4.03 1wnbD1 GLY 213 HA3 0.04 -0.03 0.23 -0.51 4.01 3.75 1wnbD1 HIS 214 H 0.14 0.36 -0.35 -0.55 8.41 8.02 1wnbD1 HIS 214 HA 0.00 0.01 0.42 -0.75 4.63 4.31 1wnbD1 HIS 214 HB2 0.02 0.19 0.18 -0.04 3.26 3.61 1wnbD1 HIS 214 HB3 0.00 -0.07 0.06 -0.04 3.20 3.15 1wnbD1 HIS 214 HD2 0.01 -0.01 -0.02 -0.04 6.97 6.91 1wnbD1 HIS 214 HE1 0.01 0.01 -0.02 -0.04 7.75 7.70 1wnbD1 PRO 215 HA -0.02 0.17 0.40 -0.51 4.44 4.47 1wnbD1 PRO 215 HB2 -0.04 -0.03 0.03 -0.04 2.28 2.19 1wnbD1 PRO 215 HB3 -0.04 0.03 0.10 -0.04 2.02 2.06 1wnbD1 PRO 215 HG2 -0.18 -0.04 0.09 -0.04 2.03 1.86 1wnbD1 PRO 215 HG3 -0.13 0.07 0.11 -0.04 2.03 2.05 1wnbD1 PRO 215 HD2 -1.02 -0.01 0.21 -0.04 3.68 2.81 1wnbD1 PRO 215 HD3 -0.35 0.19 0.25 -0.04 3.65 3.70 1wnbD1 LYS 216 H 0.59 -0.01 -0.28 -0.55 8.42 8.18 1wnbD1 LYS 216 HA 0.07 0.21 0.51 -0.75 4.32 4.35 1wnbD1 LYS 216 HB2 0.05 -0.02 -0.08 -0.04 1.87 1.78 1wnbD1 LYS 216 HB3 0.04 0.01 0.11 -0.04 1.79 1.91 1wnbD1 LYS 216 HG2 0.23 -0.08 -0.04 -0.04 1.46 1.53 1wnbD1 LYS 216 HG3 0.14 -0.04 -0.04 -0.04 1.46 1.48 1wnbD1 LYS 216 HD2 0.06 0.05 -0.00 -0.04 1.69 1.75 1wnbD1 LYS 216 HD3 0.07 0.04 -0.11 -0.04 1.68 1.63 1wnbD1 LYS 216 HE2 0.07 -0.03 -0.04 -0.04 2.99 2.95 1wnbD1 LYS 216 HE3 0.08 -0.03 -0.02 -0.04 2.99 2.97 1wnbD1 VAL 217 H 0.13 0.38 -0.43 -0.55 8.24 7.77 1wnbD1 VAL 217 HA -0.01 -0.00 0.59 -0.75 4.13 3.95 1wnbD1 VAL 217 HB 0.06 0.25 0.04 -0.04 2.12 2.43 1wnbD1 VAL 217 HG13 0.02 -0.03 -0.26 -0.04 0.97 0.66 1wnbD1 VAL 217 HG23 0.02 -0.03 -0.08 -0.04 0.95 0.82 1wnbD1 ARG 218 H -0.03 0.52 0.32 -0.55 8.46 8.71 1wnbD1 ARG 218 HA -0.01 0.21 0.72 -0.75 4.34 4.49 1wnbD1 ARG 218 HB2 -0.06 -0.02 -0.01 -0.04 1.90 1.76 1wnbD1 ARG 218 HB3 -0.03 -0.04 0.05 -0.04 1.80 1.74 1wnbD1 ARG 218 HG2 -0.08 -0.05 0.03 -0.04 1.67 1.53 1wnbD1 ARG 218 HG3 -0.05 0.08 0.05 -0.04 1.67 1.71 1wnbD1 ARG 218 HD2 -0.01 -0.01 0.00 -0.04 3.22 3.16 1wnbD1 ARG 218 HD3 -0.01 0.10 -0.43 -0.04 3.22 2.84 1wnbD1 MET 219 H -0.00 0.24 0.22 -0.55 8.47 8.37 1wnbD1 MET 219 HA 0.01 0.26 0.86 -0.75 4.52 4.90 1wnbD1 MET 219 HB2 -0.01 0.05 -0.17 -0.04 2.15 1.98 1wnbD1 MET 219 HB3 0.03 -0.08 0.00 -0.04 2.03 1.94 1wnbD1 MET 219 HG2 -0.02 -0.07 -0.39 -0.04 2.63 2.11 1wnbD1 MET 219 HG3 -0.02 0.04 -0.19 -0.04 2.56 2.34 1wnbD1 MET 219 HE3 -0.60 -0.02 -0.21 -0.04 2.10 1.23 1wnbD1 VAL 220 H 0.03 0.75 0.26 -0.55 8.24 8.74 1wnbD1 VAL 220 HA 0.05 0.24 1.04 -0.75 4.13 4.70 1wnbD1 VAL 220 HB 0.05 -0.03 0.08 -0.04 2.12 2.18 1wnbD1 VAL 220 HG13 0.06 -0.04 -0.14 -0.04 0.97 0.80 1wnbD1 VAL 220 HG23 0.04 0.01 -0.14 -0.04 0.95 0.82 1wnbD1 SER 221 H 0.08 0.68 0.31 -0.55 8.46 8.98 1wnbD1 SER 221 HA 0.15 0.32 1.11 -0.75 4.49 5.32 1wnbD1 SER 221 HB2 0.08 0.07 -0.11 -0.04 3.95 3.95 1wnbD1 SER 221 HB3 0.12 -0.10 0.13 -0.04 3.93 4.04 1wnbD1 LEU 222 H 0.12 0.76 0.31 -0.55 8.37 9.01 1wnbD1 LEU 222 HA 0.06 0.22 1.02 -0.75 4.35 4.90 1wnbD1 LEU 222 HB2 0.04 -0.01 -0.14 -0.04 1.64 1.49 1wnbD1 LEU 222 HB3 0.02 0.05 0.07 -0.04 1.64 1.74 1wnbD1 LEU 222 HG 0.00 -0.05 -0.68 -0.04 1.64 0.86 1wnbD1 LEU 222 HD13 0.01 0.01 -0.22 -0.04 0.93 0.69 1wnbD1 LEU 222 HD23 -0.00 -0.03 -0.32 -0.04 0.89 0.50 1wnbD1 THR 223 H 0.05 0.53 0.26 -0.55 8.28 8.57 1wnbD1 THR 223 HA 0.04 0.31 0.84 -0.75 4.39 4.82 1wnbD1 THR 223 HB 0.04 -0.06 0.22 -0.04 4.32 4.48 1wnbD1 THR 223 HG23 0.07 -0.02 0.03 -0.04 1.22 1.25 1wnbD1 GLY 224 H -0.04 0.64 0.17 -0.55 8.43 8.65 1wnbD1 GLY 224 HA2 -0.19 -0.04 0.32 -0.51 4.01 3.60 1wnbD1 GLY 224 HA3 -0.09 -0.01 0.41 -0.51 4.01 3.82 1wnbD1 SER 225 H -0.08 0.03 0.11 -0.55 8.46 7.98 1wnbD1 SER 225 HA -0.11 0.29 0.49 -0.75 4.49 4.41 1wnbD1 SER 225 HB2 -0.04 0.02 0.15 -0.04 3.95 4.04 1wnbD1 SER 225 HB3 -0.08 0.06 0.10 -0.04 3.93 3.97 1wnbD1 ILE 226 H -0.02 0.23 0.21 -0.55 8.25 8.13 1wnbD1 ILE 226 HA -0.04 0.19 0.55 -0.75 4.18 4.12 1wnbD1 ILE 226 HB -0.02 -0.06 0.16 -0.04 1.89 1.93 1wnbD1 ILE 226 HG12 -0.06 0.24 0.13 -0.04 1.49 1.76 1wnbD1 ILE 226 HG13 0.01 0.07 0.21 -0.04 1.21 1.46 1wnbD1 ILE 226 HG23 -0.05 0.01 -0.02 -0.04 0.93 0.83 1wnbD1 ILE 226 HD13 -0.15 -0.01 0.02 -0.04 0.88 0.70 1wnbD1 ALA 227 H -0.01 0.10 -0.09 -0.55 8.40 7.85 1wnbD1 ALA 227 HA 0.01 0.12 0.29 -0.75 4.34 4.00 1wnbD1 ALA 227 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 1wnbD1 THR 228 H -0.01 0.06 -0.35 -0.55 8.28 7.44 1wnbD1 THR 228 HA 0.05 0.06 0.48 -0.75 4.39 4.22 1wnbD1 THR 228 HB -0.01 0.12 0.00 -0.04 4.32 4.39 1wnbD1 THR 228 HG23 0.03 0.02 -0.09 -0.04 1.22 1.14 1wnbD1 GLY 229 H -0.01 0.46 -0.18 -0.55 8.43 8.16 1wnbD1 GLY 229 HA2 -0.01 0.04 0.39 -0.51 4.01 3.92 1wnbD1 GLY 229 HA3 -0.03 0.12 0.24 -0.51 4.01 3.83 1wnbD1 GLU 230 H 0.00 0.73 0.03 -0.55 8.60 8.82 1wnbD1 GLU 230 HA 0.01 0.05 0.45 -0.75 4.29 4.05 1wnbD1 GLU 230 HB2 0.00 0.02 0.07 -0.04 2.09 2.14 1wnbD1 GLU 230 HB3 0.04 0.07 0.06 -0.04 1.99 2.12 1wnbD1 GLU 230 HG2 0.03 -0.02 -0.16 -0.04 2.34 2.15 1wnbD1 GLU 230 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 1wnbD1 HIS 231 H 0.12 0.34 -0.46 -0.55 8.41 7.86 1wnbD1 HIS 231 HA 0.01 0.01 0.24 -0.75 4.63 4.13 1wnbD1 HIS 231 HB2 -0.01 0.00 0.08 -0.04 3.26 3.30 1wnbD1 HIS 231 HB3 -0.01 0.04 0.14 -0.04 3.20 3.33 1wnbD1 HIS 231 HD2 -0.05 0.02 -0.19 -0.04 6.97 6.70 1wnbD1 HIS 231 HE1 -0.13 0.00 -0.05 -0.04 7.75 7.53 1wnbD1 ILE 232 H 0.07 0.63 -0.07 -0.55 8.25 8.34 1wnbD1 ILE 232 HA -0.03 0.01 0.40 -0.75 4.18 3.81 1wnbD1 ILE 232 HB 0.04 0.08 0.10 -0.04 1.89 2.08 1wnbD1 ILE 232 HG12 0.09 -0.02 -0.07 -0.04 1.49 1.45 1wnbD1 ILE 232 HG13 0.13 0.00 -0.00 -0.04 1.21 1.30 1wnbD1 ILE 232 HG23 0.05 0.01 -0.17 -0.04 0.93 0.78 1wnbD1 ILE 232 HD13 0.06 -0.02 -0.13 -0.04 0.88 0.75 1wnbD1 ILE 233 H 0.01 0.57 -0.20 -0.55 8.25 8.08 1wnbD1 ILE 233 HA 0.02 0.06 0.22 -0.75 4.18 3.73 1wnbD1 ILE 233 HB 0.02 0.07 0.11 -0.04 1.89 2.05 1wnbD1 ILE 233 HG12 0.08 -0.01 -0.05 -0.04 1.49 1.46 1wnbD1 ILE 233 HG13 0.02 0.21 0.02 -0.04 1.21 1.43 1wnbD1 ILE 233 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.78 1wnbD1 ILE 233 HD13 0.06 -0.03 -0.11 -0.04 0.88 0.75 1wnbD1 SER 234 H -0.02 0.51 -0.07 -0.55 8.46 8.34 1wnbD1 SER 234 HA -0.01 -0.00 0.47 -0.75 4.49 4.19 1wnbD1 SER 234 HB2 -0.05 0.08 0.06 -0.04 3.95 4.01 1wnbD1 SER 234 HB3 -0.00 -0.07 0.01 -0.04 3.93 3.82 1wnbD1 HIS 235 H -0.07 0.55 -0.23 -0.55 8.41 8.11 1wnbD1 HIS 235 HA -0.11 -0.03 0.27 -0.75 4.63 4.00 1wnbD1 HIS 235 HB2 -0.48 -0.07 0.07 -0.04 3.26 2.74 1wnbD1 HIS 235 HB3 -0.30 0.09 0.11 -0.04 3.20 3.06 1wnbD1 HIS 235 HD2 -0.04 0.01 -0.20 -0.04 6.97 6.69 1wnbD1 HIS 235 HE1 0.01 -0.06 -0.03 -0.04 7.75 7.63 1wnbD1 THR 236 H -0.04 0.45 -0.34 -0.55 8.28 7.80 1wnbD1 THR 236 HA -0.15 0.21 0.94 -0.75 4.39 4.64 1wnbD1 THR 236 HB -0.03 -0.03 0.08 -0.04 4.32 4.31 1wnbD1 THR 236 HG23 0.00 0.02 -0.19 -0.04 1.22 1.00 1wnbD1 ALA 237 H -0.05 0.40 -0.22 -0.55 8.40 7.99 1wnbD1 ALA 237 HA -0.03 0.06 0.38 -0.75 4.34 4.00 1wnbD1 ALA 237 HB3 -0.02 0.03 0.13 -0.04 1.41 1.50 1wnbD1 SER 238 H -0.06 0.19 -0.17 -0.55 8.46 7.87 1wnbD1 SER 238 HA -0.04 0.02 0.43 -0.75 4.49 4.14 1wnbD1 SER 238 HB2 -0.05 -0.04 0.07 -0.04 3.95 3.89 1wnbD1 SER 238 HB3 -0.06 -0.03 0.08 -0.04 3.93 3.88 1wnbD1 SER 239 H -0.05 0.28 -0.49 -0.55 8.46 7.65 1wnbD1 SER 239 HA -0.03 0.15 0.80 -0.75 4.49 4.66 1wnbD1 SER 239 HB2 -0.03 0.03 0.12 -0.04 3.95 4.03 1wnbD1 SER 239 HB3 -0.05 -0.09 -0.11 -0.04 3.93 3.65 1wnbD1 ILE 240 H -0.03 0.34 -0.18 -0.55 8.25 7.83 1wnbD1 ILE 240 HA -0.02 -0.01 0.32 -0.75 4.18 3.72 1wnbD1 ILE 240 HB -0.02 0.08 0.02 -0.04 1.89 1.93 1wnbD1 ILE 240 HG12 -0.02 -0.03 -0.28 -0.04 1.49 1.11 1wnbD1 ILE 240 HG13 -0.02 -0.06 -0.05 -0.04 1.21 1.03 1wnbD1 ILE 240 HG23 -0.02 -0.02 0.07 -0.04 0.93 0.91 1wnbD1 ILE 240 HD13 -0.02 0.03 0.04 -0.04 0.88 0.90 1wnbD1 LYS 241 H -0.02 0.16 -0.36 -0.55 8.42 7.65 1wnbD1 LYS 241 HA -0.01 0.18 0.47 -0.75 4.32 4.20 1wnbD1 LYS 241 HB2 -0.01 -0.13 -0.06 -0.04 1.87 1.63 1wnbD1 LYS 241 HB3 0.00 0.00 -0.13 -0.04 1.79 1.62 1wnbD1 LYS 241 HG2 -0.01 0.13 -0.02 -0.04 1.46 1.51 1wnbD1 LYS 241 HG3 -0.03 -0.07 0.01 -0.04 1.46 1.33 1wnbD1 LYS 241 HD2 0.00 -0.13 -0.10 -0.04 1.69 1.42 1wnbD1 LYS 241 HD3 0.01 0.05 -0.27 -0.04 1.68 1.43 1wnbD1 LYS 241 HE2 -0.03 -0.13 0.01 -0.04 2.99 2.79 1wnbD1 LYS 241 HE3 0.02 -0.02 -0.08 -0.04 2.99 2.87 1wnbD1 ARG 242 H -0.01 0.55 0.37 -0.55 8.46 8.82 1wnbD1 ARG 242 HA -0.01 0.01 0.62 -0.75 4.34 4.21 1wnbD1 ARG 242 HB2 -0.02 0.11 0.24 -0.04 1.90 2.19 1wnbD1 ARG 242 HB3 -0.02 -0.07 0.11 -0.04 1.80 1.78 1wnbD1 ARG 242 HG2 -0.03 -0.02 0.14 -0.04 1.67 1.72 1wnbD1 ARG 242 HG3 -0.03 -0.02 0.09 -0.04 1.67 1.67 1wnbD1 ARG 242 HD2 -0.05 0.04 0.01 -0.04 3.22 3.17 1wnbD1 ARG 242 HD3 -0.04 -0.03 0.05 -0.04 3.22 3.16 1wnbD1 THR 243 H 0.04 0.16 0.24 -0.55 8.28 8.17 1wnbD1 THR 243 HA 0.09 0.36 1.12 -0.75 4.39 5.20 1wnbD1 THR 243 HB 0.13 -0.10 0.01 -0.04 4.32 4.32 1wnbD1 THR 243 HG23 0.05 0.04 -0.27 -0.04 1.22 1.01 1wnbD1 HIS 244 H 0.14 0.36 0.22 -0.55 8.41 8.58 1wnbD1 HIS 244 HA 0.12 0.13 0.80 -0.75 4.63 4.93 1wnbD1 HIS 244 HB2 -0.12 0.09 -0.28 -0.04 3.26 2.92 1wnbD1 HIS 244 HB3 -0.03 -0.04 0.16 -0.04 3.20 3.25 1wnbD1 HIS 244 HD2 -0.17 0.04 0.02 -0.04 6.97 6.81 1wnbD1 HIS 244 HE1 0.10 -0.06 -0.30 -0.04 7.75 7.45 1wnbD1 MET 245 H -0.39 0.64 0.31 -0.55 8.47 8.48 1wnbD1 MET 245 HA -0.08 0.28 1.10 -0.75 4.52 5.06 1wnbD1 MET 245 HB2 -0.48 -0.02 -0.22 -0.04 2.15 1.40 1wnbD1 MET 245 HB3 -0.61 -0.07 0.03 -0.04 2.03 1.34 1wnbD1 MET 245 HG2 -0.19 -0.06 -0.13 -0.04 2.63 2.21 1wnbD1 MET 245 HG3 -0.10 0.12 0.06 -0.04 2.56 2.59 1wnbD1 MET 245 HE3 0.03 -0.04 -0.13 -0.04 2.10 1.92 1wnbD1 GLU 246 H -0.02 0.62 0.36 -0.55 8.60 9.01 1wnbD1 GLU 246 HA -0.06 0.30 0.94 -0.75 4.29 4.72 1wnbD1 GLU 246 HB2 0.10 0.08 -0.02 -0.04 2.09 2.21 1wnbD1 GLU 246 HB3 0.12 -0.13 0.27 -0.04 1.99 2.21 1wnbD1 GLU 246 HG2 0.03 0.06 0.07 -0.04 2.34 2.46 1wnbD1 GLU 246 HG3 0.24 0.03 -0.06 -0.04 2.34 2.51 1wnbD1 LEU 247 H -0.03 1.02 0.26 -0.55 8.37 9.07 1wnbD1 LEU 247 HA -0.03 0.35 1.02 -0.75 4.35 4.94 1wnbD1 LEU 247 HB2 -0.04 0.28 0.14 -0.04 1.64 1.98 1wnbD1 LEU 247 HB3 -0.04 -0.23 -0.12 -0.04 1.64 1.21 1wnbD1 LEU 247 HG -0.13 0.07 -0.37 -0.04 1.64 1.17 1wnbD1 LEU 247 HD13 -0.09 0.01 -0.06 -0.04 0.93 0.74 1wnbD1 LEU 247 HD23 -0.06 0.03 -0.47 -0.04 0.89 0.35 1wnbD1 GLY 248 H 0.07 0.06 -0.12 -0.55 8.43 7.90 1wnbD1 GLY 248 HA2 0.12 -0.06 0.37 -0.51 4.01 3.93 1wnbD1 GLY 248 HA3 0.06 0.13 0.69 -0.51 4.01 4.39 1wnbD1 GLY 249 H 0.10 0.25 0.30 -0.55 8.43 8.53 1wnbD1 GLY 249 HA2 0.16 0.07 0.63 -0.51 4.01 4.37 1wnbD1 GLY 249 HA3 0.12 0.03 0.47 -0.51 4.01 4.11 1wnbD1 LYS 250 H -0.03 0.18 -0.01 -0.55 8.42 8.00 1wnbD1 LYS 250 HA -0.12 0.09 0.59 -0.75 4.32 4.13 1wnbD1 LYS 250 HB2 -0.84 -0.08 -0.16 -0.04 1.87 0.75 1wnbD1 LYS 250 HB3 -0.12 -0.00 0.16 -0.04 1.79 1.79 1wnbD1 LYS 250 HG2 0.01 0.24 -0.19 -0.04 1.46 1.48 1wnbD1 LYS 250 HG3 -0.02 -0.01 -0.15 -0.04 1.46 1.24 1wnbD1 LYS 250 HD2 -0.08 -0.11 -0.02 -0.04 1.69 1.44 1wnbD1 LYS 250 HD3 -0.12 -0.17 -0.66 -0.04 1.68 0.70 1wnbD1 LYS 250 HE2 0.00 0.02 -0.59 -0.04 2.99 2.38 1wnbD1 LYS 250 HE3 -0.03 -0.07 -0.13 -0.04 2.99 2.72 1wnbD1 ALA 251 H 0.08 0.17 -0.04 -0.55 8.40 8.07 1wnbD1 ALA 251 HA -0.01 0.31 0.49 -0.75 4.34 4.38 1wnbD1 ALA 251 HB3 0.30 -0.01 -0.10 -0.04 1.41 1.57 1wnbD1 PRO 252 HA 0.16 0.26 0.71 -0.51 4.44 5.06 1wnbD1 PRO 252 HB2 0.12 -0.10 0.06 -0.04 2.28 2.32 1wnbD1 PRO 252 HB3 0.32 0.08 0.14 -0.04 2.02 2.52 1wnbD1 PRO 252 HG2 -0.43 -0.07 0.13 -0.04 2.03 1.63 1wnbD1 PRO 252 HG3 -0.27 0.19 0.14 -0.04 2.03 2.05 1wnbD1 PRO 252 HD2 -0.41 0.01 0.54 -0.04 3.68 3.78 1wnbD1 PRO 252 HD3 -0.46 0.24 0.39 -0.04 3.65 3.78 1wnbD1 VAL 253 H 0.14 0.73 0.36 -0.55 8.24 8.92 1wnbD1 VAL 253 HA 0.31 0.12 0.86 -0.75 4.13 4.67 1wnbD1 VAL 253 HB 0.02 -0.07 0.11 -0.04 2.12 2.14 1wnbD1 VAL 253 HG13 0.02 -0.02 -0.21 -0.04 0.97 0.71 1wnbD1 VAL 253 HG23 -0.03 0.04 -0.23 -0.04 0.95 0.70 1wnbD1 ILE 254 H 0.32 0.76 0.20 -0.55 8.25 8.98 1wnbD1 ILE 254 HA 0.16 0.18 0.83 -0.75 4.18 4.59 1wnbD1 ILE 254 HB 0.16 0.01 0.26 -0.04 1.89 2.28 1wnbD1 ILE 254 HG12 -0.02 0.00 -0.13 -0.04 1.49 1.30 1wnbD1 ILE 254 HG13 0.11 0.09 -0.16 -0.04 1.21 1.21 1wnbD1 ILE 254 HG23 -0.39 -0.04 -0.15 -0.04 0.93 0.31 1wnbD1 ILE 254 HD13 -0.08 -0.00 -0.10 -0.04 0.88 0.65 1wnbD1 VAL 255 H 0.25 0.92 0.39 -0.55 8.24 9.25 1wnbD1 VAL 255 HA 0.29 0.18 1.19 -0.75 4.13 5.04 1wnbD1 VAL 255 HB 0.08 -0.06 0.15 -0.04 2.12 2.25 1wnbD1 VAL 255 HG13 0.07 -0.00 -0.12 -0.04 0.97 0.87 1wnbD1 VAL 255 HG23 -0.11 0.05 -0.26 -0.04 0.95 0.58 1wnbD1 PHE 256 H 0.44 0.63 0.33 -0.55 8.34 9.19 1wnbD1 PHE 256 HA 0.18 0.10 0.80 -0.75 4.62 4.95 1wnbD1 PHE 256 HB2 0.17 0.08 0.22 -0.04 3.15 3.59 1wnbD1 PHE 256 HB3 0.13 -0.11 0.15 -0.04 3.06 3.19 1wnbD1 PHE 256 HD2 0.21 0.04 -0.03 -0.04 7.28 7.46 1wnbD1 PHE 256 HE2 0.18 -0.01 -0.09 -0.04 7.38 7.42 1wnbD1 PHE 256 HZ 0.02 0.06 -0.04 -0.04 7.32 7.31 1wnbD1 ASP 257 H 0.19 0.15 0.20 -0.55 8.40 8.39 1wnbD1 ASP 257 HA 0.06 0.08 0.39 -0.75 4.63 4.41 1wnbD1 ASP 257 HB2 0.10 -0.02 0.12 -0.04 2.71 2.87 1wnbD1 ASP 257 HB3 0.06 0.11 0.02 -0.04 2.70 2.85 1wnbD1 ASP 258 H 0.19 -0.03 -0.40 -0.55 8.40 7.60 1wnbD1 ASP 258 HA 0.08 0.31 0.82 -0.75 4.63 5.09 1wnbD1 ASP 258 HB2 0.07 0.08 0.16 -0.04 2.71 2.97 1wnbD1 ASP 258 HB3 0.07 0.03 0.02 -0.04 2.70 2.78 1wnbD1 ALA 259 H 0.18 0.51 -0.26 -0.55 8.40 8.28 1wnbD1 ALA 259 HA 0.21 -0.05 0.43 -0.75 4.34 4.17 1wnbD1 ALA 259 HB3 0.26 0.06 -0.13 -0.04 1.41 1.56 1wnbD1 ASP 260 H 0.22 0.15 0.04 -0.55 8.40 8.25 1wnbD1 ASP 260 HA 0.09 0.14 0.68 -0.75 4.63 4.80 1wnbD1 ASP 260 HB2 0.12 0.11 0.12 -0.04 2.71 3.02 1wnbD1 ASP 260 HB3 0.21 0.02 0.19 -0.04 2.70 3.08 1wnbD1 ILE 261 H 0.05 0.33 0.09 -0.55 8.25 8.17 1wnbD1 ILE 261 HA -0.01 0.06 0.12 -0.75 4.18 3.59 1wnbD1 ILE 261 HB 0.00 -0.01 0.06 -0.04 1.89 1.91 1wnbD1 ILE 261 HG12 0.03 0.15 0.04 -0.04 1.49 1.67 1wnbD1 ILE 261 HG13 0.00 0.02 -0.02 -0.04 1.21 1.17 1wnbD1 ILE 261 HG23 -0.04 0.01 -0.19 -0.04 0.93 0.66 1wnbD1 ILE 261 HD13 0.02 -0.02 -0.16 -0.04 0.88 0.68 1wnbD1 GLU 262 H 0.02 0.11 -0.15 -0.55 8.60 8.04 1wnbD1 GLU 262 HA -0.02 0.12 0.41 -0.75 4.29 4.03 1wnbD1 GLU 262 HB2 0.03 -0.01 0.04 -0.04 2.09 2.11 1wnbD1 GLU 262 HB3 0.00 0.09 0.04 -0.04 1.99 2.08 1wnbD1 GLU 262 HG2 -0.01 -0.02 -0.02 -0.04 2.34 2.25 1wnbD1 GLU 262 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 1wnbD1 ALA 263 H 0.07 0.12 -0.45 -0.55 8.40 7.60 1wnbD1 ALA 263 HA 0.09 0.10 0.31 -0.75 4.34 4.10 1wnbD1 ALA 263 HB3 0.28 0.04 0.04 -0.04 1.41 1.73 1wnbD1 VAL 264 H -0.07 0.34 -0.20 -0.55 8.24 7.76 1wnbD1 VAL 264 HA -1.42 0.04 0.34 -0.75 4.13 2.34 1wnbD1 VAL 264 HB -0.27 0.13 0.05 -0.04 2.12 2.00 1wnbD1 VAL 264 HG13 -0.61 0.00 -0.21 -0.04 0.97 0.11 1wnbD1 VAL 264 HG23 -0.44 0.02 -0.12 -0.04 0.95 0.37 1wnbD1 VAL 265 H -0.15 0.46 -0.26 -0.55 8.24 7.75 1wnbD1 VAL 265 HA -0.15 0.04 0.33 -0.75 4.13 3.59 1wnbD1 VAL 265 HB -0.08 0.06 0.12 -0.04 2.12 2.19 1wnbD1 VAL 265 HG13 -0.07 0.01 -0.22 -0.04 0.97 0.65 1wnbD1 VAL 265 HG23 -0.09 0.02 -0.10 -0.04 0.95 0.74 1wnbD1 GLU 266 H -0.07 0.56 -0.01 -0.55 8.60 8.53 1wnbD1 GLU 266 HA -0.09 0.04 0.41 -0.75 4.29 3.89 1wnbD1 GLU 266 HB2 -0.03 0.02 0.10 -0.04 2.09 2.15 1wnbD1 GLU 266 HB3 -0.00 0.05 0.09 -0.04 1.99 2.08 1wnbD1 GLU 266 HG2 -0.02 0.01 -0.15 -0.04 2.34 2.14 1wnbD1 GLU 266 HG3 -0.06 -0.00 0.01 -0.04 2.34 2.24 1wnbD1 GLY 267 H -0.11 0.39 -0.54 -0.55 8.43 7.63 1wnbD1 GLY 267 HA2 -0.43 0.03 0.40 -0.51 4.01 3.51 1wnbD1 GLY 267 HA3 0.09 0.04 0.22 -0.51 4.01 3.86 1wnbD1 VAL 268 H -0.24 0.75 0.03 -0.55 8.24 8.23 1wnbD1 VAL 268 HA -0.13 -0.03 0.45 -0.75 4.13 3.66 1wnbD1 VAL 268 HB -0.16 0.06 0.06 -0.04 2.12 2.04 1wnbD1 VAL 268 HG13 -0.09 0.03 -0.10 -0.04 0.97 0.78 1wnbD1 VAL 268 HG23 -0.28 0.01 -0.04 -0.04 0.95 0.60 1wnbD1 ARG 269 H -0.14 0.57 -0.32 -0.55 8.46 8.02 1wnbD1 ARG 269 HA 0.08 0.04 0.24 -0.75 4.34 3.95 1wnbD1 ARG 269 HB2 -0.08 0.04 -0.03 -0.04 1.90 1.78 1wnbD1 ARG 269 HB3 -0.11 0.06 -0.00 -0.04 1.80 1.70 1wnbD1 ARG 269 HG2 -0.08 0.00 -0.17 -0.04 1.67 1.38 1wnbD1 ARG 269 HG3 -0.11 -0.02 -0.33 -0.04 1.67 1.17 1wnbD1 ARG 269 HD2 -0.07 -0.09 -0.11 -0.04 3.22 2.91 1wnbD1 ARG 269 HD3 -0.07 -0.02 -0.12 -0.04 3.22 2.97 1wnbD1 THR 270 H -0.34 0.29 -0.27 -0.55 8.28 7.42 1wnbD1 THR 270 HA -0.06 0.12 0.68 -0.75 4.39 4.38 1wnbD1 THR 270 HB -1.22 0.07 0.14 -0.04 4.32 3.27 1wnbD1 THR 270 HG23 -0.08 -0.02 -0.09 -0.04 1.22 0.99 1wnbD1 PHE 271 H -0.58 0.78 0.07 -0.55 8.34 8.06 1wnbD1 PHE 271 HA -0.94 0.06 0.25 -0.75 4.62 3.23 1wnbD1 PHE 271 HB2 -0.27 0.02 -0.06 -0.04 3.15 2.80 1wnbD1 PHE 271 HB3 -0.42 -0.07 -0.05 -0.04 3.06 2.48 1wnbD1 PHE 271 HD2 -0.44 -0.05 -0.21 -0.04 7.28 6.54 1wnbD1 PHE 271 HE2 0.02 -0.06 -0.03 -0.04 7.38 7.27 1wnbD1 PHE 271 HZ -0.01 -0.03 -0.00 -0.04 7.32 7.24 1wnbD1 GLY 272 H -0.15 0.69 -0.09 -0.55 8.43 8.33 1wnbD1 GLY 272 HA2 -0.27 -0.02 0.55 -0.51 4.01 3.75 1wnbD1 GLY 272 HA3 -0.53 0.11 0.27 -0.51 4.01 3.36 1wnbD1 TYR 273 H -0.02 0.15 -0.42 -0.55 8.29 7.44 1wnbD1 TYR 273 HA 0.01 0.15 0.60 -0.75 4.56 4.57 1wnbD1 TYR 273 HB2 -0.03 0.24 -0.04 -0.04 3.06 3.19 1wnbD1 TYR 273 HB3 0.00 -0.06 0.02 -0.04 2.98 2.89 1wnbD1 TYR 273 HD2 -0.03 0.09 -0.11 -0.04 7.15 7.06 1wnbD1 TYR 273 HE2 -0.03 -0.00 -0.25 -0.04 6.85 6.53 1wnbD1 TYR 274 H 0.10 0.40 0.12 -0.55 8.29 8.36 1wnbD1 TYR 274 HA 0.08 0.06 0.61 -0.75 4.56 4.55 1wnbD1 TYR 274 HB2 -0.08 0.20 0.09 -0.04 3.06 3.23 1wnbD1 TYR 274 HB3 -0.01 -0.07 -0.02 -0.04 2.98 2.84 1wnbD1 TYR 274 HD2 0.33 0.02 -0.12 -0.04 7.15 7.34 1wnbD1 TYR 274 HE2 0.24 -0.02 -0.03 -0.04 6.85 7.00 1wnbD1 ASN 275 H -0.49 0.17 0.22 -0.55 8.53 7.88 1wnbD1 ASN 275 HA -0.21 0.04 0.33 -0.75 4.76 4.17 1wnbD1 ASN 275 HB2 0.14 -0.09 -0.23 -0.04 2.88 2.65 1wnbD1 ASN 275 HB3 0.03 0.08 -0.07 -0.04 2.79 2.78 1wnbD1 ASN 275 HD21 -0.58 0.20 0.15 -0.04 7.03 6.75 1wnbD1 ASN 275 HD22 -0.43 0.36 0.13 -0.04 7.74 7.76 1wnbD1 ALA 276 H -0.02 0.19 -0.12 -0.55 8.40 7.90 1wnbD1 ALA 276 HA 0.09 0.12 0.22 -0.75 4.34 4.02 1wnbD1 ALA 276 HB3 0.06 0.06 -0.00 -0.04 1.41 1.48 1wnbD1 GLY 277 H 0.05 0.46 -0.91 -0.55 8.43 7.49 1wnbD1 GLY 277 HA2 -0.01 0.01 0.01 -0.51 4.01 3.52 1wnbD1 GLY 277 HA3 -0.04 0.24 0.04 -0.51 4.01 3.74 1wnbD1 GLN 278 H -0.08 0.57 -0.72 -0.55 8.47 7.70 1wnbD1 GLN 278 HA -1.11 0.05 0.51 -0.75 4.36 3.05 1wnbD1 GLN 278 HB2 -0.05 0.08 0.25 -0.04 2.15 2.39 1wnbD1 GLN 278 HB3 -0.02 -0.22 0.13 -0.04 2.02 1.88 1wnbD1 GLN 278 HG2 0.42 0.05 0.16 -0.04 2.40 3.00 1wnbD1 GLN 278 HG3 0.11 0.19 -0.00 -0.04 2.39 2.65 1wnbD1 GLN 278 HE21 0.07 0.02 0.03 -0.04 6.97 7.06 1wnbD1 GLN 278 HE22 0.04 0.36 0.08 -0.04 7.69 8.13 1wnbD1 ASP 279 H -0.73 0.56 0.07 -0.55 8.40 7.74 1wnbD1 ASP 279 HA 0.10 0.05 0.63 -0.75 4.63 4.66 1wnbD1 ASP 279 HB2 0.27 0.18 -0.54 -0.04 2.71 2.58 1wnbD1 ASP 279 HB3 0.25 0.03 -0.19 -0.04 2.70 2.75 1wnbD1 CYS 280 H 0.22 0.19 0.08 -0.55 8.50 8.44 1wnbD1 CYS 280 HA 0.39 0.09 0.38 -0.75 4.58 4.69 1wnbD1 CYS 280 HB2 0.25 -0.01 0.02 -0.04 2.97 3.19 1wnbD1 CYS 280 HB3 0.27 0.00 0.06 -0.04 2.97 3.26 1wnbD1 THR 281 H 0.24 0.03 -0.41 -0.55 8.28 7.59 1wnbD1 THR 281 HA 0.33 0.17 0.75 -0.75 4.39 4.88 1wnbD1 THR 281 HB 0.53 -0.03 -0.00 -0.04 4.32 4.78 1wnbD1 THR 281 HG23 0.37 0.00 -0.23 -0.04 1.22 1.32 1wnbD1 ALA 282 H 0.28 0.18 -0.30 -0.55 8.40 8.00 1wnbD1 ALA 282 HA 0.38 0.14 0.27 -0.75 4.34 4.38 1wnbD1 ALA 282 HB3 0.07 0.02 0.03 -0.04 1.41 1.49 1wnbD1 ALA 283 H -0.07 0.54 -0.11 -0.55 8.40 8.21 1wnbD1 ALA 283 HA -0.26 0.11 0.48 -0.75 4.34 3.92 1wnbD1 ALA 283 HB3 -0.50 -0.04 -0.10 -0.04 1.41 0.73 1wnbD1 CYS 284 H -0.02 0.31 0.09 -0.55 8.50 8.33 1wnbD1 CYS 284 HA -0.13 0.20 0.59 -0.75 4.58 4.48 1wnbD1 CYS 284 HB2 -0.04 0.03 0.17 -0.04 2.97 3.09 1wnbD1 CYS 284 HB3 -0.03 0.01 -0.02 -0.04 2.97 2.89 1wnbD1 ARG 285 H -0.04 0.23 -0.03 -0.55 8.46 8.07 1wnbD1 ARG 285 HA -0.11 0.13 0.92 -0.75 4.34 4.51 1wnbD1 ARG 285 HB2 -0.06 0.13 -0.15 -0.04 1.90 1.78 1wnbD1 ARG 285 HB3 -0.02 0.14 -0.08 -0.04 1.80 1.80 1wnbD1 ARG 285 HG2 -0.19 -0.20 -0.09 -0.04 1.67 1.16 1wnbD1 ARG 285 HG3 -0.31 -0.04 -0.14 -0.04 1.67 1.14 1wnbD1 ARG 285 HD2 0.03 -0.09 -0.09 -0.04 3.22 3.03 1wnbD1 ARG 285 HD3 0.00 0.40 0.03 -0.04 3.22 3.61 1wnbD1 ILE 286 H -0.10 0.63 0.18 -0.55 8.25 8.40 1wnbD1 ILE 286 HA -0.01 0.15 0.96 -0.75 4.18 4.53 1wnbD1 ILE 286 HB -0.04 0.04 0.21 -0.04 1.89 2.06 1wnbD1 ILE 286 HG12 -0.10 -0.04 -0.11 -0.04 1.49 1.20 1wnbD1 ILE 286 HG13 -0.09 0.07 -0.12 -0.04 1.21 1.03 1wnbD1 ILE 286 HG23 0.01 -0.04 -0.23 -0.04 0.93 0.63 1wnbD1 ILE 286 HD13 -0.10 -0.01 -0.14 -0.04 0.88 0.58 1wnbD1 TYR 287 H 0.23 0.55 0.30 -0.55 8.29 8.81 1wnbD1 TYR 287 HA 0.24 0.32 0.80 -0.75 4.56 5.16 1wnbD1 TYR 287 HB2 -0.01 -0.09 0.14 -0.04 3.06 3.06 1wnbD1 TYR 287 HB3 0.17 -0.07 -0.03 -0.04 2.98 3.01 1wnbD1 TYR 287 HD2 0.22 -0.02 -0.09 -0.04 7.15 7.21 1wnbD1 TYR 287 HE2 0.04 0.02 -0.08 -0.04 6.85 6.79 1wnbD1 ALA 288 H 0.39 0.69 0.14 -0.55 8.40 9.08 1wnbD1 ALA 288 HA 0.20 0.20 1.09 -0.75 4.34 5.07 1wnbD1 ALA 288 HB3 0.19 -0.00 -0.09 -0.04 1.41 1.47 1wnbD1 GLN 289 H -0.23 0.70 0.29 -0.55 8.47 8.70 1wnbD1 GLN 289 HA -1.38 0.23 0.55 -0.75 4.36 3.00 1wnbD1 GLN 289 HB2 -0.79 0.11 0.23 -0.04 2.15 1.66 1wnbD1 GLN 289 HB3 -0.21 -0.15 0.19 -0.04 2.02 1.81 1wnbD1 GLN 289 HG2 -0.18 -0.16 0.14 -0.04 2.40 2.16 1wnbD1 GLN 289 HG3 -0.56 0.23 0.16 -0.04 2.39 2.18 1wnbD1 GLN 289 HE21 0.24 -0.08 0.11 -0.04 6.97 7.20 1wnbD1 GLN 289 HE22 0.02 0.48 0.18 -0.04 7.69 8.32 1wnbD1 LYS 290 H -0.32 0.52 0.42 -0.55 8.42 8.50 1wnbD1 LYS 290 HA -0.06 0.06 0.36 -0.75 4.32 3.93 1wnbD1 LYS 290 HB2 -0.07 -0.04 0.14 -0.04 1.87 1.87 1wnbD1 LYS 290 HB3 -0.04 0.03 0.10 -0.04 1.79 1.84 1wnbD1 LYS 290 HG2 -0.15 0.44 0.25 -0.04 1.46 1.95 1wnbD1 LYS 290 HG3 -0.05 -0.03 0.06 -0.04 1.46 1.39 1wnbD1 LYS 290 HD2 -0.10 -0.02 -0.01 -0.04 1.69 1.52 1wnbD1 LYS 290 HD3 -0.03 -0.14 -0.44 -0.04 1.68 1.04 1wnbD1 LYS 290 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1wnbD1 LYS 290 HE3 -0.04 0.02 0.00 -0.04 2.99 2.93 1wnbD1 GLY 291 H -0.08 -0.00 -0.28 -0.55 8.43 7.52 1wnbD1 GLY 291 HA2 0.00 0.12 0.39 -0.51 4.01 4.01 1wnbD1 GLY 291 HA3 -0.01 -0.01 0.32 -0.51 4.01 3.80 1wnbD1 ILE 292 H -0.01 0.33 -0.16 -0.55 8.25 7.86 1wnbD1 ILE 292 HA 0.01 0.22 0.89 -0.75 4.18 4.55 1wnbD1 ILE 292 HB 0.00 -0.04 0.03 -0.04 1.89 1.85 1wnbD1 ILE 292 HG12 0.04 0.07 -0.22 -0.04 1.49 1.33 1wnbD1 ILE 292 HG13 -0.01 -0.14 -0.06 -0.04 1.21 0.95 1wnbD1 ILE 292 HG23 0.02 0.01 -0.11 -0.04 0.93 0.82 1wnbD1 ILE 292 HD13 0.01 0.04 -0.28 -0.04 0.88 0.61 1wnbD1 TYR 293 H 0.11 0.41 -0.13 -0.55 8.29 8.14 1wnbD1 TYR 293 HA -0.03 -0.00 0.22 -0.75 4.56 4.00 1wnbD1 TYR 293 HB2 -0.04 0.13 -0.12 -0.04 3.06 2.99 1wnbD1 TYR 293 HB3 -0.02 0.03 0.08 -0.04 2.98 3.02 1wnbD1 TYR 293 HD2 0.01 -0.02 -0.13 -0.04 7.15 6.97 1wnbD1 TYR 293 HE2 0.02 0.03 -0.26 -0.04 6.85 6.60 1wnbD1 ASP 294 H 0.11 0.20 -0.16 -0.55 8.40 8.00 1wnbD1 ASP 294 HA -0.23 0.08 0.29 -0.75 4.63 4.01 1wnbD1 ASP 294 HB2 0.03 0.01 0.05 -0.04 2.71 2.76 1wnbD1 ASP 294 HB3 -0.00 0.05 -0.02 -0.04 2.70 2.68 1wnbD1 THR 295 H -0.03 0.12 -0.17 -0.55 8.28 7.65 1wnbD1 THR 295 HA -0.05 0.06 0.51 -0.75 4.39 4.17 1wnbD1 THR 295 HB -0.03 0.05 0.04 -0.04 4.32 4.35 1wnbD1 THR 295 HG23 -0.02 -0.01 0.00 -0.04 1.22 1.15 1wnbD1 LEU 296 H -0.09 0.65 -0.14 -0.55 8.37 8.25 1wnbD1 LEU 296 HA -0.09 -0.03 0.37 -0.75 4.35 3.84 1wnbD1 LEU 296 HB2 -0.07 -0.06 -0.02 -0.04 1.64 1.44 1wnbD1 LEU 296 HB3 -0.13 0.11 0.02 -0.04 1.64 1.60 1wnbD1 LEU 296 HG -0.13 0.04 -0.30 -0.04 1.64 1.22 1wnbD1 LEU 296 HD13 -0.13 -0.02 -0.08 -0.04 0.93 0.66 1wnbD1 LEU 296 HD23 -0.08 -0.01 -0.15 -0.04 0.89 0.61 1wnbD1 VAL 297 H -0.29 0.67 -0.07 -0.55 8.24 8.00 1wnbD1 VAL 297 HA -0.17 0.03 0.36 -0.75 4.13 3.59 1wnbD1 VAL 297 HB -0.29 0.07 0.09 -0.04 2.12 1.94 1wnbD1 VAL 297 HG13 -0.12 -0.00 -0.16 -0.04 0.97 0.65 1wnbD1 VAL 297 HG23 -0.66 0.03 -0.05 -0.04 0.95 0.24 1wnbD1 GLU 298 H -0.11 0.52 -0.16 -0.55 8.60 8.29 1wnbD1 GLU 298 HA -0.06 0.04 0.37 -0.75 4.29 3.89 1wnbD1 GLU 298 HB2 -0.05 0.01 0.11 -0.04 2.09 2.11 1wnbD1 GLU 298 HB3 -0.06 0.08 0.23 -0.04 1.99 2.20 1wnbD1 GLU 298 HG2 -0.04 -0.01 -0.18 -0.04 2.34 2.07 1wnbD1 GLU 298 HG3 -0.04 -0.00 -0.02 -0.04 2.34 2.24 1wnbD1 LYS 299 H -0.07 0.63 -0.00 -0.55 8.42 8.42 1wnbD1 LYS 299 HA -0.05 0.03 0.42 -0.75 4.32 3.97 1wnbD1 LYS 299 HB2 -0.06 0.06 0.07 -0.04 1.87 1.90 1wnbD1 LYS 299 HB3 -0.05 -0.05 -0.03 -0.04 1.79 1.61 1wnbD1 LYS 299 HG2 -0.04 -0.01 0.00 -0.04 1.46 1.37 1wnbD1 LYS 299 HG3 -0.04 0.01 0.02 -0.04 1.46 1.41 1wnbD1 LYS 299 HD2 -0.04 0.02 -0.12 -0.04 1.69 1.51 1wnbD1 LYS 299 HD3 -0.03 -0.08 -0.10 -0.04 1.68 1.43 1wnbD1 LYS 299 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1wnbD1 LYS 299 HE3 -0.01 -0.06 -0.04 -0.04 2.99 2.83 1wnbD1 LEU 300 H -0.09 0.64 -0.22 -0.55 8.37 8.16 1wnbD1 LEU 300 HA -0.07 -0.02 0.37 -0.75 4.35 3.88 1wnbD1 LEU 300 HB2 -0.10 -0.02 0.04 -0.04 1.64 1.52 1wnbD1 LEU 300 HB3 -0.08 0.07 0.05 -0.04 1.64 1.64 1wnbD1 LEU 300 HG -0.01 0.02 -0.25 -0.04 1.64 1.36 1wnbD1 LEU 300 HD13 -0.04 -0.03 -0.06 -0.04 0.93 0.76 1wnbD1 LEU 300 HD23 -0.07 -0.00 -0.15 -0.04 0.89 0.63 1wnbD1 GLY 301 H -0.07 0.61 -0.09 -0.55 8.43 8.34 1wnbD1 GLY 301 HA2 -0.05 -0.00 0.39 -0.51 4.01 3.84 1wnbD1 GLY 301 HA3 -0.05 0.09 0.22 -0.51 4.01 3.76 1wnbD1 ALA 302 H -0.06 0.40 -0.28 -0.55 8.40 7.92 1wnbD1 ALA 302 HA -0.05 0.08 0.58 -0.75 4.34 4.19 1wnbD1 ALA 302 HB3 -0.04 0.01 0.07 -0.04 1.41 1.40 1wnbD1 ALA 303 H -0.07 0.44 -0.11 -0.55 8.40 8.12 1wnbD1 ALA 303 HA -0.07 0.03 0.42 -0.75 4.34 3.98 1wnbD1 ALA 303 HB3 -0.07 0.00 0.02 -0.04 1.41 1.32 1wnbD1 VAL 304 H -0.10 0.67 -0.10 -0.55 8.24 8.16 1wnbD1 VAL 304 HA -0.29 0.03 0.26 -0.75 4.13 3.38 1wnbD1 VAL 304 HB -0.13 0.04 0.00 -0.04 2.12 1.99 1wnbD1 VAL 304 HG13 -0.49 0.01 -0.33 -0.04 0.97 0.12 1wnbD1 VAL 304 HG23 -0.04 0.07 -0.12 -0.04 0.95 0.81 1wnbD1 ALA 305 H -0.10 0.24 -0.64 -0.55 8.40 7.35 1wnbD1 ALA 305 HA -0.10 0.06 0.13 -0.75 4.34 3.67 1wnbD1 ALA 305 HB3 -0.07 0.00 0.10 -0.04 1.41 1.41 1wnbD1 THR 306 H -0.09 0.30 -0.43 -0.55 8.28 7.52 1wnbD1 THR 306 HA -0.06 0.13 0.76 -0.75 4.39 4.46 1wnbD1 THR 306 HB -0.05 -0.09 0.11 -0.04 4.32 4.25 1wnbD1 THR 306 HG23 -0.05 0.02 0.00 -0.04 1.22 1.15 1wnbD1 LEU 307 H -0.12 0.44 -0.29 -0.55 8.37 7.86 1wnbD1 LEU 307 HA -0.06 -0.06 0.36 -0.75 4.35 3.83 1wnbD1 LEU 307 HB2 -0.17 0.13 0.14 -0.04 1.64 1.69 1wnbD1 LEU 307 HB3 -0.08 -0.07 -0.07 -0.04 1.64 1.38 1wnbD1 LEU 307 HG -0.15 0.00 0.01 -0.04 1.64 1.46 1wnbD1 LEU 307 HD13 -0.44 0.04 0.02 -0.04 0.93 0.51 1wnbD1 LEU 307 HD23 -0.03 0.00 -0.06 -0.04 0.89 0.76 1wnbD1 LYS 308 H -0.02 0.08 0.22 -0.55 8.42 8.15 1wnbD1 LYS 308 HA -0.04 0.16 0.73 -0.75 4.32 4.41 1wnbD1 LYS 308 HB2 -0.02 0.06 0.20 -0.04 1.87 2.06 1wnbD1 LYS 308 HB3 -0.01 -0.03 0.14 -0.04 1.79 1.85 1wnbD1 LYS 308 HG2 -0.04 0.05 0.05 -0.04 1.46 1.48 1wnbD1 LYS 308 HG3 -0.03 -0.02 0.02 -0.04 1.46 1.39 1wnbD1 LYS 308 HD2 -0.03 -0.09 -0.07 -0.04 1.69 1.46 1wnbD1 LYS 308 HD3 -0.02 -0.06 -0.23 -0.04 1.68 1.33 1wnbD1 LYS 308 HE2 -0.05 0.36 -0.01 -0.04 2.99 3.26 1wnbD1 LYS 308 HE3 -0.05 0.00 0.03 -0.04 2.99 2.93 1wnbD1 SER 309 H -0.06 0.23 0.23 -0.55 8.46 8.31 1wnbD1 SER 309 HA 0.01 0.30 0.99 -0.75 4.49 5.03 1wnbD1 SER 309 HB2 -0.13 -0.04 0.11 -0.04 3.95 3.84 1wnbD1 SER 309 HB3 -0.28 -0.02 0.03 -0.04 3.93 3.62 1wnbD1 GLY 310 H -0.03 0.41 0.21 -0.55 8.43 8.48 1wnbD1 GLY 310 HA2 -0.16 0.03 0.33 -0.51 4.01 3.70 1wnbD1 GLY 310 HA3 -0.06 0.06 0.45 -0.51 4.01 3.95 1wnbD1 ALA 311 H -0.01 0.09 0.11 -0.55 8.40 8.04 1wnbD1 ALA 311 HA 0.05 0.14 0.38 -0.75 4.34 4.15 1wnbD1 ALA 311 HB3 0.01 -0.01 0.10 -0.04 1.41 1.48 1wnbD1 PRO 312 HA 0.05 0.13 0.53 -0.51 4.44 4.65 1wnbD1 PRO 312 HB2 0.03 -0.08 0.01 -0.04 2.28 2.20 1wnbD1 PRO 312 HB3 0.02 0.27 -0.17 -0.04 2.02 2.10 1wnbD1 PRO 312 HG2 0.02 -0.03 0.12 -0.04 2.03 2.09 1wnbD1 PRO 312 HG3 0.05 0.25 0.14 -0.04 2.03 2.43 1wnbD1 PRO 312 HD2 0.05 -0.00 0.24 -0.04 3.68 3.92 1wnbD1 PRO 312 HD3 0.13 0.25 0.23 -0.04 3.65 4.22 1wnbD1 ASP 313 H 0.03 0.11 -0.21 -0.55 8.40 7.79 1wnbD1 ASP 313 HA 0.05 0.06 0.66 -0.75 4.63 4.65 1wnbD1 ASP 313 HB2 0.02 0.01 0.15 -0.04 2.71 2.85 1wnbD1 ASP 313 HB3 0.02 0.02 0.06 -0.04 2.70 2.75 1wnbD1 ASP 314 H 0.05 0.54 -0.54 -0.55 8.40 7.91 1wnbD1 ASP 314 HA 0.03 0.09 0.79 -0.75 4.63 4.78 1wnbD1 ASP 314 HB2 0.02 -0.05 0.04 -0.04 2.71 2.68 1wnbD1 ASP 314 HB3 0.03 0.16 0.07 -0.04 2.70 2.92 1wnbD1 GLU 315 H 0.01 0.15 0.15 -0.55 8.60 8.37 1wnbD1 GLU 315 HA 0.01 0.05 0.27 -0.75 4.29 3.87 1wnbD1 GLU 315 HB2 -0.01 -0.01 0.15 -0.04 2.09 2.18 1wnbD1 GLU 315 HB3 -0.05 0.03 0.00 -0.04 1.99 1.93 1wnbD1 GLU 315 HG2 -0.06 0.01 0.01 -0.04 2.34 2.26 1wnbD1 GLU 315 HG3 -0.18 0.03 0.10 -0.04 2.34 2.25 1wnbD1 SER 316 H -0.01 -0.04 -0.27 -0.55 8.46 7.60 1wnbD1 SER 316 HA -0.06 0.15 0.53 -0.75 4.49 4.35 1wnbD1 SER 316 HB2 -0.02 0.05 0.05 -0.04 3.95 3.98 1wnbD1 SER 316 HB3 -0.03 -0.05 0.03 -0.04 3.93 3.84 1wnbD1 THR 317 H 0.05 0.18 -0.36 -0.55 8.28 7.61 1wnbD1 THR 317 HA 0.04 0.08 0.38 -0.75 4.39 4.14 1wnbD1 THR 317 HB 0.11 0.07 0.04 -0.04 4.32 4.50 1wnbD1 THR 317 HG23 0.07 -0.00 -0.29 -0.04 1.22 0.95 1wnbD1 GLU 318 H 0.05 0.71 0.42 -0.55 8.60 9.23 1wnbD1 GLU 318 HA 0.14 0.12 0.88 -0.75 4.29 4.67 1wnbD1 GLU 318 HB2 0.02 -0.09 0.19 -0.04 2.09 2.16 1wnbD1 GLU 318 HB3 0.05 -0.02 0.06 -0.04 1.99 2.03 1wnbD1 GLU 318 HG2 0.08 -0.02 -0.04 -0.04 2.34 2.31 1wnbD1 GLU 318 HG3 0.04 0.23 -0.07 -0.04 2.34 2.50 1wnbD1 LEU 319 H 0.04 0.36 0.23 -0.55 8.37 8.46 1wnbD1 LEU 319 HA 0.03 0.07 0.97 -0.75 4.35 4.66 1wnbD1 LEU 319 HB2 0.03 -0.02 -0.13 -0.04 1.64 1.48 1wnbD1 LEU 319 HB3 0.04 -0.06 -0.04 -0.04 1.64 1.54 1wnbD1 LEU 319 HG 0.13 0.14 -0.09 -0.04 1.64 1.79 1wnbD1 LEU 319 HD13 0.10 -0.02 0.12 -0.04 0.93 1.09 1wnbD1 LEU 319 HD23 0.05 0.00 -0.00 -0.04 0.89 0.90 1wnbD1 GLY 320 H 0.00 0.04 0.14 -0.55 8.43 8.07 1wnbD1 GLY 320 HA2 0.17 0.09 0.77 -0.51 4.01 4.53 1wnbD1 GLY 320 HA3 -0.01 0.24 0.39 -0.51 4.01 4.13 1wnbD1 PRO 321 HA -0.37 0.01 0.42 -0.51 4.44 3.99 1wnbD1 PRO 321 HB2 -0.39 0.12 -0.08 -0.04 2.28 1.90 1wnbD1 PRO 321 HB3 -1.41 -0.04 -0.09 -0.04 2.02 0.45 1wnbD1 PRO 321 HG2 -0.23 0.12 -0.22 -0.04 2.03 1.65 1wnbD1 PRO 321 HG3 -0.41 -0.12 -0.32 -0.04 2.03 1.14 1wnbD1 PRO 321 HD2 -0.12 0.27 0.29 -0.04 3.68 4.08 1wnbD1 PRO 321 HD3 -0.25 0.10 0.21 -0.04 3.65 3.67 1wnbD1 LEU 322 H -0.03 0.47 0.21 -0.55 8.37 8.47 1wnbD1 LEU 322 HA 0.06 0.20 0.73 -0.75 4.35 4.58 1wnbD1 LEU 322 HB2 0.06 0.17 0.22 -0.04 1.64 2.05 1wnbD1 LEU 322 HB3 0.11 -0.23 0.13 -0.04 1.64 1.61 1wnbD1 LEU 322 HG 0.09 -0.00 0.13 -0.04 1.64 1.83 1wnbD1 LEU 322 HD13 -0.04 -0.01 0.01 -0.04 0.93 0.85 1wnbD1 LEU 322 HD23 0.20 0.03 0.15 -0.04 0.89 1.23 1wnbD1 SER 323 H -0.13 0.09 0.16 -0.55 8.46 8.03 1wnbD1 SER 323 HA -0.10 0.26 0.18 -0.75 4.49 4.07 1wnbD1 SER 323 HB2 -0.61 -0.00 0.10 -0.04 3.95 3.40 1wnbD1 SER 323 HB3 -0.39 0.12 0.10 -0.04 3.93 3.72 1wnbD1 SER 324 H -0.21 0.19 -0.06 -0.55 8.46 7.83 1wnbD1 SER 324 HA -0.38 0.22 0.60 -0.75 4.49 4.18 1wnbD1 SER 324 HB2 -0.36 -0.04 0.19 -0.04 3.95 3.70 1wnbD1 SER 324 HB3 -0.38 0.24 -0.18 -0.04 3.93 3.56 1wnbD1 LEU 325 H -0.90 0.21 0.16 -0.55 8.37 7.29 1wnbD1 LEU 325 HA -0.70 0.17 0.51 -0.75 4.35 3.58 1wnbD1 LEU 325 HB2 -0.64 0.04 0.16 -0.04 1.64 1.16 1wnbD1 LEU 325 HB3 -0.34 -0.02 0.05 -0.04 1.64 1.29 1wnbD1 LEU 325 HG -0.18 0.00 -0.05 -0.04 1.64 1.37 1wnbD1 LEU 325 HD13 -0.15 0.01 0.04 -0.04 0.93 0.79 1wnbD1 LEU 325 HD23 -0.13 0.02 0.02 -0.04 0.89 0.75 1wnbD1 ALA 326 H -0.29 0.07 -0.05 -0.55 8.40 7.58 1wnbD1 ALA 326 HA -0.12 0.13 0.39 -0.75 4.34 3.99 1wnbD1 ALA 326 HB3 -0.10 0.02 0.07 -0.04 1.41 1.36 1wnbD1 HIS 327 H -0.14 0.02 -0.17 -0.55 8.41 7.57 1wnbD1 HIS 327 HA -0.06 0.09 0.47 -0.75 4.63 4.38 1wnbD1 HIS 327 HB2 -0.33 -0.05 0.10 -0.04 3.26 2.95 1wnbD1 HIS 327 HB3 -0.27 -0.05 0.09 -0.04 3.20 2.93 1wnbD1 HIS 327 HD2 0.05 -0.06 0.06 -0.04 6.97 6.98 1wnbD1 HIS 327 HE1 0.35 0.07 0.00 -0.04 7.75 8.13 1wnbD1 LEU 328 H -0.14 0.36 -0.27 -0.55 8.37 7.77 1wnbD1 LEU 328 HA -0.11 0.05 0.45 -0.75 4.35 3.98 1wnbD1 LEU 328 HB2 -0.01 0.07 0.09 -0.04 1.64 1.75 1wnbD1 LEU 328 HB3 -0.11 0.12 0.13 -0.04 1.64 1.74 1wnbD1 LEU 328 HG 0.05 -0.04 -0.30 -0.04 1.64 1.31 1wnbD1 LEU 328 HD13 0.19 0.03 -0.21 -0.04 0.93 0.90 1wnbD1 LEU 328 HD23 0.09 -0.01 -0.10 -0.04 0.89 0.83 1wnbD1 GLU 329 H -0.11 0.36 -0.20 -0.55 8.60 8.11 1wnbD1 GLU 329 HA -0.04 0.03 0.43 -0.75 4.29 3.96 1wnbD1 GLU 329 HB2 -0.07 0.07 0.16 -0.04 2.09 2.21 1wnbD1 GLU 329 HB3 -0.04 -0.04 -0.00 -0.04 1.99 1.86 1wnbD1 GLU 329 HG2 -0.07 0.04 0.06 -0.04 2.34 2.33 1wnbD1 GLU 329 HG3 -0.08 -0.06 0.01 -0.04 2.34 2.16 1wnbD1 ARG 330 H -0.10 0.46 -0.09 -0.55 8.46 8.17 1wnbD1 ARG 330 HA -0.06 -0.02 0.37 -0.75 4.34 3.88 1wnbD1 ARG 330 HB2 -0.06 0.10 0.22 -0.04 1.90 2.12 1wnbD1 ARG 330 HB3 -0.16 0.10 0.09 -0.04 1.80 1.79 1wnbD1 ARG 330 HG2 0.01 0.02 -0.01 -0.04 1.67 1.65 1wnbD1 ARG 330 HG3 0.01 -0.06 0.02 -0.04 1.67 1.60 1wnbD1 ARG 330 HD2 0.24 0.07 -0.01 -0.04 3.22 3.48 1wnbD1 ARG 330 HD3 0.10 -0.02 -0.02 -0.04 3.22 3.24 1wnbD1 VAL 331 H -0.32 0.58 0.00 -0.55 8.24 7.96 1wnbD1 VAL 331 HA -0.20 0.05 0.48 -0.75 4.13 3.70 1wnbD1 VAL 331 HB -0.36 0.03 0.14 -0.04 2.12 1.89 1wnbD1 VAL 331 HG13 -0.56 -0.01 -0.19 -0.04 0.97 0.17 1wnbD1 VAL 331 HG23 -0.44 0.06 -0.02 -0.04 0.95 0.51 1wnbD1 GLY 332 H -0.24 0.55 -0.06 -0.55 8.43 8.12 1wnbD1 GLY 332 HA2 -0.06 -0.03 0.40 -0.51 4.01 3.82 1wnbD1 GLY 332 HA3 0.02 0.10 0.29 -0.51 4.01 3.90 1wnbD1 LYS 333 H -0.06 0.64 -0.17 -0.55 8.42 8.27 1wnbD1 LYS 333 HA -0.01 -0.01 0.41 -0.75 4.32 3.96 1wnbD1 LYS 333 HB2 -0.03 0.14 0.12 -0.04 1.87 2.06 1wnbD1 LYS 333 HB3 -0.02 -0.06 -0.01 -0.04 1.79 1.66 1wnbD1 LYS 333 HG2 -0.01 -0.05 0.01 -0.04 1.46 1.37 1wnbD1 LYS 333 HG3 -0.02 0.02 0.02 -0.04 1.46 1.45 1wnbD1 LYS 333 HD2 -0.03 0.03 -0.15 -0.04 1.69 1.50 1wnbD1 LYS 333 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.55 1wnbD1 LYS 333 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1wnbD1 LYS 333 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1wnbD1 ALA 334 H -0.07 0.54 -0.09 -0.55 8.40 8.24 1wnbD1 ALA 334 HA -0.02 -0.02 0.54 -0.75 4.34 4.08 1wnbD1 ALA 334 HB3 -0.05 0.07 0.10 -0.04 1.41 1.49 1wnbD1 VAL 335 H -0.06 0.48 -0.19 -0.55 8.24 7.92 1wnbD1 VAL 335 HA -0.01 0.00 0.34 -0.75 4.13 3.72 1wnbD1 VAL 335 HB 0.05 0.15 0.11 -0.04 2.12 2.39 1wnbD1 VAL 335 HG13 0.12 -0.03 -0.08 -0.04 0.97 0.94 1wnbD1 VAL 335 HG23 -0.05 0.02 -0.09 -0.04 0.95 0.79 1wnbD1 GLU 336 H 0.00 0.41 -0.12 -0.55 8.60 8.35 1wnbD1 GLU 336 HA 0.01 0.04 0.36 -0.75 4.29 3.95 1wnbD1 GLU 336 HB2 0.00 0.07 0.06 -0.04 2.09 2.18 1wnbD1 GLU 336 HB3 0.00 -0.05 0.03 -0.04 1.99 1.93 1wnbD1 GLU 336 HG2 0.04 0.20 0.09 -0.04 2.34 2.63 1wnbD1 GLU 336 HG3 0.02 -0.06 -0.05 -0.04 2.34 2.21 1wnbD1 GLU 337 H -0.01 0.47 -0.28 -0.55 8.60 8.24 1wnbD1 GLU 337 HA -0.02 0.03 0.57 -0.75 4.29 4.12 1wnbD1 GLU 337 HB2 -0.01 0.22 0.23 -0.04 2.09 2.48 1wnbD1 GLU 337 HB3 -0.02 -0.07 -0.05 -0.04 1.99 1.81 1wnbD1 GLU 337 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.26 1wnbD1 GLU 337 HG3 -0.01 0.01 0.04 -0.04 2.34 2.34 1wnbD1 ALA 338 H -0.02 0.53 -0.10 -0.55 8.40 8.26 1wnbD1 ALA 338 HA -0.06 -0.09 0.51 -0.75 4.34 3.95 1wnbD1 ALA 338 HB3 -0.03 0.04 0.08 -0.04 1.41 1.46 1wnbD1 LYS 339 H -0.02 0.49 -0.19 -0.55 8.42 8.15 1wnbD1 LYS 339 HA -0.04 0.07 0.25 -0.75 4.32 3.85 1wnbD1 LYS 339 HB2 -0.01 0.16 0.18 -0.04 1.87 2.16 1wnbD1 LYS 339 HB3 -0.01 -0.04 -0.00 -0.04 1.79 1.69 1wnbD1 LYS 339 HG2 -0.00 -0.06 0.02 -0.04 1.46 1.38 1wnbD1 LYS 339 HG3 0.01 0.23 0.02 -0.04 1.46 1.68 1wnbD1 LYS 339 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 1wnbD1 LYS 339 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 1wnbD1 LYS 339 HE2 0.04 0.01 -0.03 -0.04 2.99 2.96 1wnbD1 LYS 339 HE3 0.03 -0.05 -0.06 -0.04 2.99 2.87 1wnbD1 ALA 340 H -0.03 0.47 -0.26 -0.55 8.40 8.03 1wnbD1 ALA 340 HA -0.03 0.01 0.44 -0.75 4.34 4.01 1wnbD1 ALA 340 HB3 -0.02 0.02 0.13 -0.04 1.41 1.49 1wnbD1 THR 341 H -0.11 0.53 -0.50 -0.55 8.28 7.65 1wnbD1 THR 341 HA -0.08 0.02 0.48 -0.75 4.39 4.05 1wnbD1 THR 341 HB -0.18 0.38 0.30 -0.04 4.32 4.78 1wnbD1 THR 341 HG23 -0.80 -0.06 -0.04 -0.04 1.22 0.28 1wnbD1 GLY 342 H -0.10 0.42 -0.18 -0.55 8.43 8.02 1wnbD1 GLY 342 HA2 -0.03 0.07 0.32 -0.51 4.01 3.86 1wnbD1 GLY 342 HA3 -0.00 0.10 0.54 -0.51 4.01 4.14 1wnbD1 HIS 343 H -0.46 0.05 -0.35 -0.55 8.41 7.10 1wnbD1 HIS 343 HA 0.01 0.21 0.83 -0.75 4.63 4.93 1wnbD1 HIS 343 HB2 0.00 -0.02 0.16 -0.04 3.26 3.37 1wnbD1 HIS 343 HB3 0.00 0.02 -0.06 -0.04 3.20 3.12 1wnbD1 HIS 343 HD2 -0.01 0.31 -0.13 -0.04 6.97 7.09 1wnbD1 HIS 343 HE1 -0.01 -0.00 0.01 -0.04 7.75 7.70 1wnbD1 ILE 344 H -0.16 0.10 -0.04 -0.55 8.25 7.59 1wnbD1 ILE 344 HA 0.04 0.35 0.99 -0.75 4.18 4.81 1wnbD1 ILE 344 HB -0.09 0.03 -0.14 -0.04 1.89 1.65 1wnbD1 ILE 344 HG12 0.03 0.04 -0.45 -0.04 1.49 1.08 1wnbD1 ILE 344 HG13 -0.23 -0.09 -0.28 -0.04 1.21 0.56 1wnbD1 ILE 344 HG23 0.00 -0.00 -0.26 -0.04 0.93 0.63 1wnbD1 ILE 344 HD13 -0.06 -0.02 -0.02 -0.04 0.88 0.75 1wnbD1 LYS 345 H 0.04 0.46 0.19 -0.55 8.42 8.56 1wnbD1 LYS 345 HA 0.01 0.14 0.80 -0.75 4.32 4.51 1wnbD1 LYS 345 HB2 0.04 -0.00 0.03 -0.04 1.87 1.90 1wnbD1 LYS 345 HB3 0.02 -0.02 -0.16 -0.04 1.79 1.58 1wnbD1 LYS 345 HG2 0.01 0.06 -0.01 -0.04 1.46 1.48 1wnbD1 LYS 345 HG3 0.02 0.02 -0.06 -0.04 1.46 1.40 1wnbD1 LYS 345 HD2 0.03 -0.05 -0.06 -0.04 1.69 1.57 1wnbD1 LYS 345 HD3 0.01 0.01 -0.05 -0.04 1.68 1.61 1wnbD1 LYS 345 HE2 0.02 0.02 -0.04 -0.04 2.99 2.95 1wnbD1 LYS 345 HE3 0.03 0.02 -0.06 -0.04 2.99 2.94 1wnbD1 VAL 346 H 0.01 0.18 0.10 -0.55 8.24 7.97 1wnbD1 VAL 346 HA 0.01 0.15 0.74 -0.75 4.13 4.28 1wnbD1 VAL 346 HB 0.00 -0.02 0.12 -0.04 2.12 2.18 1wnbD1 VAL 346 HG13 0.01 0.03 -0.31 -0.04 0.97 0.66 1wnbD1 VAL 346 HG23 0.02 0.01 -0.05 -0.04 0.95 0.89 1wnbD1 ILE 347 H 0.00 0.63 0.32 -0.55 8.25 8.66 1wnbD1 ILE 347 HA -0.01 0.05 0.53 -0.75 4.18 4.00 1wnbD1 ILE 347 HB -0.02 -0.00 0.09 -0.04 1.89 1.92 1wnbD1 ILE 347 HG12 -0.00 0.11 -0.05 -0.04 1.49 1.51 1wnbD1 ILE 347 HG13 -0.03 -0.06 -0.12 -0.04 1.21 0.95 1wnbD1 ILE 347 HG23 -0.04 0.00 -0.06 -0.04 0.93 0.80 1wnbD1 ILE 347 HD13 -0.01 -0.02 -0.15 -0.04 0.88 0.66 1wnbD1 THR 348 H -0.00 0.25 0.24 -0.55 8.28 8.22 1wnbD1 THR 348 HA -0.03 0.12 0.40 -0.75 4.39 4.13 1wnbD1 THR 348 HB -0.04 0.05 -0.15 -0.04 4.32 4.14 1wnbD1 THR 348 HG23 -0.06 0.03 -0.12 -0.04 1.22 1.04 1wnbD1 GLY 349 H -0.04 0.10 0.09 -0.55 8.43 8.04 1wnbD1 GLY 349 HA2 -0.07 -0.01 0.22 -0.51 4.01 3.64 1wnbD1 GLY 349 HA3 -0.01 0.28 0.27 -0.51 4.01 4.04 1wnbD1 GLY 350 H 0.04 0.25 0.05 -0.55 8.43 8.22 1wnbD1 GLY 350 HA2 0.20 0.00 0.25 -0.51 4.01 3.96 1wnbD1 GLY 350 HA3 0.05 0.10 0.36 -0.51 4.01 4.00 1wnbD1 GLU 351 H -0.50 0.18 0.04 -0.55 8.60 7.77 1wnbD1 GLU 351 HA -0.16 0.10 0.53 -0.75 4.29 4.00 1wnbD1 GLU 351 HB2 -0.18 -0.03 -0.18 -0.04 2.09 1.65 1wnbD1 GLU 351 HB3 -0.13 0.06 0.07 -0.04 1.99 1.95 1wnbD1 GLU 351 HG2 -0.05 -0.02 0.01 -0.04 2.34 2.24 1wnbD1 GLU 351 HG3 -0.07 0.14 -0.79 -0.04 2.34 1.58 1wnbD1 LYS 352 H -0.13 0.12 0.13 -0.55 8.42 7.98 1wnbD1 LYS 352 HA -0.17 0.09 0.86 -0.75 4.32 4.34 1wnbD1 LYS 352 HB2 -0.01 -0.07 0.09 -0.04 1.87 1.84 1wnbD1 LYS 352 HB3 0.03 0.22 0.01 -0.04 1.79 2.02 1wnbD1 LYS 352 HG2 0.19 0.05 0.00 -0.04 1.46 1.66 1wnbD1 LYS 352 HG3 0.17 -0.09 0.04 -0.04 1.46 1.53 1wnbD1 LYS 352 HD2 0.08 -0.03 -0.04 -0.04 1.69 1.65 1wnbD1 LYS 352 HD3 0.05 -0.03 0.01 -0.04 1.68 1.66 1wnbD1 LYS 352 HE2 0.04 0.10 -0.03 -0.04 2.99 3.07 1wnbD1 LYS 352 HE3 0.07 0.01 -0.05 -0.04 2.99 2.97 1wnbD1 ARG 353 H -0.01 0.56 0.19 -0.55 8.46 8.65 1wnbD1 ARG 353 HA -0.07 -0.01 0.57 -0.75 4.34 4.08 1wnbD1 ARG 353 HB2 0.03 -0.07 -0.13 -0.04 1.90 1.70 1wnbD1 ARG 353 HB3 0.08 0.05 -0.05 -0.04 1.80 1.83 1wnbD1 ARG 353 HG2 -0.09 -0.04 0.07 -0.04 1.67 1.56 1wnbD1 ARG 353 HG3 -0.11 -0.04 -0.03 -0.04 1.67 1.46 1wnbD1 ARG 353 HD2 -0.46 -0.05 -0.08 -0.04 3.22 2.58 1wnbD1 ARG 353 HD3 -0.25 0.07 -0.10 -0.04 3.22 2.90 1wnbD1 LYS 354 H -0.04 0.05 0.13 -0.55 8.42 8.00 1wnbD1 LYS 354 HA -0.01 0.07 0.56 -0.75 4.32 4.18 1wnbD1 LYS 354 HB2 -0.04 -0.02 0.06 -0.04 1.87 1.84 1wnbD1 LYS 354 HB3 -0.02 -0.04 0.07 -0.04 1.79 1.76 1wnbD1 LYS 354 HG2 -0.03 0.01 0.04 -0.04 1.46 1.44 1wnbD1 LYS 354 HG3 -0.04 0.02 0.10 -0.04 1.46 1.49 1wnbD1 LYS 354 HD2 -0.04 -0.01 0.03 -0.04 1.69 1.63 1wnbD1 LYS 354 HD3 -0.03 -0.02 0.02 -0.04 1.68 1.62 1wnbD1 LYS 354 HE2 -0.05 0.04 0.03 -0.04 2.99 2.97 1wnbD1 LYS 354 HE3 -0.05 -0.00 0.03 -0.04 2.99 2.93 1wnbD1 GLY 355 H 0.01 0.06 0.18 -0.55 8.43 8.13 1wnbD1 GLY 355 HA2 0.01 -0.07 0.32 -0.51 4.01 3.75 1wnbD1 GLY 355 HA3 0.01 0.20 0.86 -0.51 4.01 4.57 1wnbD1 ASN 356 H 0.02 0.08 0.18 -0.55 8.53 8.27 1wnbD1 ASN 356 HA 0.04 0.14 0.72 -0.75 4.76 4.90 1wnbD1 ASN 356 HB2 -0.00 0.01 0.09 -0.04 2.88 2.94 1wnbD1 ASN 356 HB3 -0.00 0.00 0.10 -0.04 2.79 2.84 1wnbD1 ASN 356 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.96 1wnbD1 ASN 356 HD22 0.01 0.02 0.04 -0.04 7.74 7.76 1wnbD1 GLY 357 H -0.12 0.00 -0.12 -0.55 8.43 7.64 1wnbD1 GLY 357 HA2 -0.90 -0.09 0.15 -0.51 4.01 2.66 1wnbD1 GLY 357 HA3 -0.25 0.26 0.28 -0.51 4.01 3.79 1wnbD1 TYR 358 H -0.53 0.57 0.12 -0.55 8.29 7.90 1wnbD1 TYR 358 HA -0.03 0.18 0.04 -0.75 4.56 3.99 1wnbD1 TYR 358 HB2 -0.14 0.12 0.07 -0.04 3.06 3.07 1wnbD1 TYR 358 HB3 -0.08 -0.03 -0.03 -0.04 2.98 2.80 1wnbD1 TYR 358 HD2 -0.11 0.20 -0.32 -0.04 7.15 6.88 1wnbD1 TYR 358 HE2 -0.13 0.09 -0.05 -0.04 6.85 6.72 1wnbD1 TYR 359 H 0.20 0.44 -0.03 -0.55 8.29 8.35 1wnbD1 TYR 359 HA 0.07 0.02 0.52 -0.75 4.56 4.41 1wnbD1 TYR 359 HB2 -0.00 0.05 0.03 -0.04 3.06 3.10 1wnbD1 TYR 359 HB3 0.00 0.04 -0.12 -0.04 2.98 2.86 1wnbD1 TYR 359 HD2 -0.02 0.15 -0.21 -0.04 7.15 7.03 1wnbD1 TYR 359 HE2 -0.04 0.16 0.04 -0.04 6.85 6.97 1wnbD1 TYR 360 H 0.24 0.24 0.27 -0.55 8.29 8.49 1wnbD1 TYR 360 HA 0.06 0.05 0.96 -0.75 4.56 4.88 1wnbD1 TYR 360 HB2 0.03 -0.05 0.06 -0.04 3.06 3.06 1wnbD1 TYR 360 HB3 0.05 0.06 0.07 -0.04 2.98 3.12 1wnbD1 TYR 360 HD2 0.03 0.12 -0.11 -0.04 7.15 7.15 1wnbD1 TYR 360 HE2 0.01 -0.04 -0.09 -0.04 6.85 6.69 1wnbD1 ALA 361 H -0.51 0.58 0.24 -0.55 8.40 8.17 1wnbD1 ALA 361 HA -0.04 0.12 0.49 -0.75 4.34 4.16 1wnbD1 ALA 361 HB3 -0.17 -0.05 0.04 -0.04 1.41 1.18 1wnbD1 PRO 362 HA 0.12 0.15 0.52 -0.51 4.44 4.72 1wnbD1 PRO 362 HB2 -0.44 0.01 -0.05 -0.04 2.28 1.77 1wnbD1 PRO 362 HB3 -0.23 -0.00 0.10 -0.04 2.02 1.84 1wnbD1 PRO 362 HG2 -0.13 -0.02 0.08 -0.04 2.03 1.92 1wnbD1 PRO 362 HG3 -0.13 0.11 0.10 -0.04 2.03 2.07 1wnbD1 PRO 362 HD2 -0.06 -0.01 0.22 -0.04 3.68 3.80 1wnbD1 PRO 362 HD3 -0.02 0.15 0.19 -0.04 3.65 3.93 1wnbD1 THR 363 H 0.37 0.59 0.31 -0.55 8.28 8.99 1wnbD1 THR 363 HA 0.08 0.27 0.76 -0.75 4.39 4.74 1wnbD1 THR 363 HB 0.22 0.06 0.24 -0.04 4.32 4.80 1wnbD1 THR 363 HG23 0.13 -0.02 -0.12 -0.04 1.22 1.17 1wnbD1 LEU 364 H 0.04 0.33 0.26 -0.55 8.37 8.46 1wnbD1 LEU 364 HA 0.09 0.37 1.04 -0.75 4.35 5.10 1wnbD1 LEU 364 HB2 0.06 0.05 -0.05 -0.04 1.64 1.65 1wnbD1 LEU 364 HB3 0.00 -0.12 0.12 -0.04 1.64 1.60 1wnbD1 LEU 364 HG -0.01 -0.03 -0.30 -0.04 1.64 1.26 1wnbD1 LEU 364 HD13 0.01 0.07 -0.10 -0.04 0.93 0.86 1wnbD1 LEU 364 HD23 -0.04 -0.03 -0.14 -0.04 0.89 0.63 1wnbD1 LEU 365 H 0.03 0.83 0.40 -0.55 8.37 9.08 1wnbD1 LEU 365 HA 0.02 0.28 1.15 -0.75 4.35 5.05 1wnbD1 LEU 365 HB2 0.01 -0.08 0.07 -0.04 1.64 1.60 1wnbD1 LEU 365 HB3 0.01 0.00 -0.06 -0.04 1.64 1.56 1wnbD1 LEU 365 HG 0.04 0.01 -0.27 -0.04 1.64 1.37 1wnbD1 LEU 365 HD13 0.01 -0.01 -0.12 -0.04 0.93 0.77 1wnbD1 LEU 365 HD23 0.03 0.03 -0.18 -0.04 0.89 0.73 1wnbD1 ALA 366 H 0.03 0.74 0.35 -0.55 8.40 8.97 1wnbD1 ALA 366 HA 0.08 0.12 1.04 -0.75 4.34 4.83 1wnbD1 ALA 366 HB3 0.03 -0.00 0.03 -0.04 1.41 1.43 1wnbD1 GLY 367 H 0.28 0.25 0.30 -0.55 8.43 8.71 1wnbD1 GLY 367 HA2 0.11 -0.04 0.42 -0.51 4.01 3.99 1wnbD1 GLY 367 HA3 0.13 0.23 0.76 -0.51 4.01 4.62 1wnbD1 ALA 368 H 0.08 0.12 -0.16 -0.55 8.40 7.89 1wnbD1 ALA 368 HA 0.10 0.01 0.41 -0.75 4.34 4.11 1wnbD1 ALA 368 HB3 -0.01 -0.00 -0.13 -0.04 1.41 1.23 1wnbD1 LEU 369 H 0.08 0.05 0.15 -0.55 8.37 8.11 1wnbD1 LEU 369 HA -0.14 0.23 0.83 -0.75 4.35 4.52 1wnbD1 LEU 369 HB2 -0.08 -0.05 0.06 -0.04 1.64 1.53 1wnbD1 LEU 369 HB3 -0.18 -0.09 0.10 -0.04 1.64 1.43 1wnbD1 LEU 369 HG -0.28 0.12 -0.04 -0.04 1.64 1.40 1wnbD1 LEU 369 HD13 -0.37 0.00 0.01 -0.04 0.93 0.53 1wnbD1 LEU 369 HD23 -0.11 0.02 -0.04 -0.04 0.89 0.72 1wnbD1 GLN 370 H -0.49 0.14 0.13 -0.55 8.47 7.70 1wnbD1 GLN 370 HA -0.31 0.13 0.30 -0.75 4.36 3.72 1wnbD1 GLN 370 HB2 -1.80 -0.01 0.13 -0.04 2.15 0.42 1wnbD1 GLN 370 HB3 -0.77 -0.08 0.14 -0.04 2.02 1.27 1wnbD1 GLN 370 HG2 -1.21 -0.04 0.01 -0.04 2.40 1.12 1wnbD1 GLN 370 HG3 -0.37 0.04 -0.18 -0.04 2.39 1.84 1wnbD1 GLN 370 HE21 0.11 0.41 0.07 -0.04 6.97 7.51 1wnbD1 GLN 370 HE22 -0.02 -0.04 0.08 -0.04 7.69 7.66 1wnbD1 ASP 371 H -0.17 -0.01 -0.21 -0.55 8.40 7.47 1wnbD1 ASP 371 HA -0.06 0.29 0.67 -0.75 4.63 4.78 1wnbD1 ASP 371 HB2 -0.05 -0.05 0.04 -0.04 2.71 2.62 1wnbD1 ASP 371 HB3 -0.03 0.02 0.14 -0.04 2.70 2.79 1wnbD1 ASP 372 H -0.04 0.39 -0.37 -0.55 8.40 7.83 1wnbD1 ASP 372 HA 0.02 0.11 0.57 -0.75 4.63 4.57 1wnbD1 ASP 372 HB2 0.01 0.18 0.12 -0.04 2.71 2.98 1wnbD1 ASP 372 HB3 0.01 -0.11 0.07 -0.04 2.70 2.64 1wnbD1 ALA 373 H 0.01 0.18 0.17 -0.55 8.40 8.21 1wnbD1 ALA 373 HA 0.02 0.11 0.38 -0.75 4.34 4.10 1wnbD1 ALA 373 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 1wnbD1 ILE 374 H -0.00 0.02 -0.17 -0.55 8.25 7.54 1wnbD1 ILE 374 HA -0.00 0.16 0.36 -0.75 4.18 3.94 1wnbD1 ILE 374 HB -0.02 -0.04 0.06 -0.04 1.89 1.85 1wnbD1 ILE 374 HG12 -0.01 -0.04 -0.08 -0.04 1.49 1.32 1wnbD1 ILE 374 HG13 -0.02 0.06 -0.06 -0.04 1.21 1.16 1wnbD1 ILE 374 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.71 1wnbD1 ILE 374 HD13 -0.01 0.04 -0.08 -0.04 0.88 0.78 1wnbD1 VAL 375 H -0.01 0.17 -0.59 -0.55 8.24 7.27 1wnbD1 VAL 375 HA -0.05 0.09 0.48 -0.75 4.13 3.89 1wnbD1 VAL 375 HB -0.05 0.17 0.02 -0.04 2.12 2.22 1wnbD1 VAL 375 HG13 -0.05 -0.03 -0.16 -0.04 0.97 0.69 1wnbD1 VAL 375 HG23 -0.11 -0.07 -0.30 -0.04 0.95 0.42 1wnbD1 GLN 376 H 0.03 0.20 -0.07 -0.55 8.47 8.08 1wnbD1 GLN 376 HA 0.12 0.10 0.35 -0.75 4.36 4.17 1wnbD1 GLN 376 HB2 0.04 -0.03 0.06 -0.04 2.15 2.18 1wnbD1 GLN 376 HB3 0.07 -0.10 0.02 -0.04 2.02 1.98 1wnbD1 GLN 376 HG2 0.00 0.15 0.00 -0.04 2.40 2.51 1wnbD1 GLN 376 HG3 0.02 -0.09 -0.00 -0.04 2.39 2.28 1wnbD1 GLN 376 HE21 0.07 0.02 -0.01 -0.04 6.97 7.00 1wnbD1 GLN 376 HE22 -0.02 0.53 0.13 -0.04 7.69 8.29 1wnbD1 LYS 377 H 0.07 0.71 -0.01 -0.55 8.42 8.63 1wnbD1 LYS 377 HA 0.28 0.09 0.88 -0.75 4.32 4.82 1wnbD1 LYS 377 HB2 0.07 0.03 -0.03 -0.04 1.87 1.90 1wnbD1 LYS 377 HB3 0.12 -0.05 0.03 -0.04 1.79 1.85 1wnbD1 LYS 377 HG2 0.08 -0.00 -0.11 -0.04 1.46 1.39 1wnbD1 LYS 377 HG3 0.07 -0.07 -0.08 -0.04 1.46 1.33 1wnbD1 LYS 377 HD2 0.03 -0.09 0.01 -0.04 1.69 1.61 1wnbD1 LYS 377 HD3 0.04 0.02 -0.03 -0.04 1.68 1.67 1wnbD1 LYS 377 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.94 1wnbD1 LYS 377 HE3 0.03 0.02 -0.03 -0.04 2.99 2.97 1wnbD1 GLU 378 H 0.18 0.06 0.12 -0.55 8.60 8.41 1wnbD1 GLU 378 HA -0.04 0.07 0.52 -0.75 4.29 4.09 1wnbD1 GLU 378 HB2 -0.17 0.03 0.11 -0.04 2.09 2.02 1wnbD1 GLU 378 HB3 0.07 -0.07 0.07 -0.04 1.99 2.01 1wnbD1 GLU 378 HG2 0.23 -0.08 -0.10 -0.04 2.34 2.35 1wnbD1 GLU 378 HG3 0.06 0.17 0.21 -0.04 2.34 2.74 1wnbD1 VAL 379 H 0.07 0.12 0.26 -0.55 8.24 8.14 1wnbD1 VAL 379 HA 0.07 0.18 0.88 -0.75 4.13 4.50 1wnbD1 VAL 379 HB 0.02 0.05 0.13 -0.04 2.12 2.28 1wnbD1 VAL 379 HG13 -0.05 -0.02 -0.05 -0.04 0.97 0.81 1wnbD1 VAL 379 HG23 0.00 0.05 -0.08 -0.04 0.95 0.88 1wnbD1 PHE 380 H 0.22 0.07 0.19 -0.55 8.34 8.26 1wnbD1 PHE 380 HA 0.11 0.18 0.41 -0.75 4.62 4.56 1wnbD1 PHE 380 HB2 0.16 -0.07 -0.48 -0.04 3.15 2.72 1wnbD1 PHE 380 HB3 0.42 0.05 0.17 -0.04 3.06 3.65 1wnbD1 PHE 380 HD2 0.09 0.03 0.06 -0.04 7.28 7.42 1wnbD1 PHE 380 HE2 -0.41 -0.06 -0.20 -0.04 7.38 6.67 1wnbD1 PHE 380 HZ -0.19 -0.06 -0.20 -0.04 7.32 6.83 1wnbD1 GLY 381 H 0.07 0.06 -0.09 -0.55 8.43 7.93 1wnbD1 GLY 381 HA2 0.10 0.29 0.77 -0.51 4.01 4.65 1wnbD1 GLY 381 HA3 -0.01 -0.08 0.20 -0.51 4.01 3.61 1wnbD1 PRO 382 HA 0.10 0.18 0.33 -0.51 4.44 4.54 1wnbD1 PRO 382 HB2 0.33 -0.08 0.12 -0.04 2.28 2.61 1wnbD1 PRO 382 HB3 0.22 -0.00 0.01 -0.04 2.02 2.22 1wnbD1 PRO 382 HG2 0.30 0.02 -0.08 -0.04 2.03 2.22 1wnbD1 PRO 382 HG3 0.22 0.08 0.02 -0.04 2.03 2.31 1wnbD1 PRO 382 HD2 -0.00 -0.04 0.13 -0.04 3.68 3.73 1wnbD1 PRO 382 HD3 0.10 0.28 0.22 -0.04 3.65 4.21 1wnbD1 VAL 383 H -0.07 0.71 0.02 -0.55 8.24 8.35 1wnbD1 VAL 383 HA 0.13 0.20 0.91 -0.75 4.13 4.61 1wnbD1 VAL 383 HB -0.02 -0.05 -0.07 -0.04 2.12 1.93 1wnbD1 VAL 383 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.73 1wnbD1 VAL 383 HG23 -0.01 -0.02 -0.36 -0.04 0.95 0.52 1wnbD1 VAL 384 H 0.05 0.54 0.30 -0.55 8.24 8.58 1wnbD1 VAL 384 HA -0.10 0.30 0.96 -0.75 4.13 4.53 1wnbD1 VAL 384 HB 0.02 -0.03 0.13 -0.04 2.12 2.20 1wnbD1 VAL 384 HG13 -0.08 -0.04 -0.17 -0.04 0.97 0.64 1wnbD1 VAL 384 HG23 -0.50 0.01 -0.13 -0.04 0.95 0.29 1wnbD1 SER 385 H -0.06 0.51 0.28 -0.55 8.46 8.65 1wnbD1 SER 385 HA -0.01 0.24 0.99 -0.75 4.49 4.96 1wnbD1 SER 385 HB2 -0.03 -0.10 -0.02 -0.04 3.95 3.75 1wnbD1 SER 385 HB3 -0.03 -0.02 -0.02 -0.04 3.93 3.82 1wnbD1 VAL 386 H 0.03 0.37 0.39 -0.55 8.24 8.48 1wnbD1 VAL 386 HA 0.01 0.30 1.00 -0.75 4.13 4.68 1wnbD1 VAL 386 HB 0.07 -0.14 0.06 -0.04 2.12 2.07 1wnbD1 VAL 386 HG13 0.06 -0.02 -0.13 -0.04 0.97 0.84 1wnbD1 VAL 386 HG23 -0.05 0.06 -0.24 -0.04 0.95 0.68 1wnbD1 THR 387 H 0.09 0.55 0.24 -0.55 8.28 8.62 1wnbD1 THR 387 HA 0.06 0.24 0.82 -0.75 4.39 4.76 1wnbD1 THR 387 HB -0.10 0.01 0.18 -0.04 4.32 4.37 1wnbD1 THR 387 HG23 0.10 0.02 -0.11 -0.04 1.22 1.19 1wnbD1 PRO 388 HA 0.01 0.26 0.68 -0.51 4.44 4.88 1wnbD1 PRO 388 HB2 -0.13 -0.02 -0.02 -0.04 2.28 2.07 1wnbD1 PRO 388 HB3 -0.46 -0.02 0.11 -0.04 2.02 1.61 1wnbD1 PRO 388 HG2 -0.39 0.06 0.09 -0.04 2.03 1.75 1wnbD1 PRO 388 HG3 -1.66 -0.00 0.07 -0.04 2.03 0.40 1wnbD1 PRO 388 HD2 -0.08 0.15 0.23 -0.04 3.68 3.93 1wnbD1 PRO 388 HD3 -0.17 0.16 0.28 -0.04 3.65 3.88 1wnbD1 PHE 389 H -0.03 0.53 0.25 -0.55 8.34 8.53 1wnbD1 PHE 389 HA 0.13 0.16 0.37 -0.75 4.62 4.52 1wnbD1 PHE 389 HB2 -0.20 -0.11 0.05 -0.04 3.15 2.85 1wnbD1 PHE 389 HB3 0.29 0.18 -0.12 -0.04 3.06 3.36 1wnbD1 PHE 389 HD2 0.01 -0.01 -0.52 -0.04 7.28 6.72 1wnbD1 PHE 389 HE2 -0.16 0.08 -0.34 -0.04 7.38 6.92 1wnbD1 PHE 389 HZ -1.29 -0.07 -0.32 -0.04 7.32 5.61 1wnbD1 ASP 390 H 0.06 0.16 0.14 -0.55 8.40 8.20 1wnbD1 ASP 390 HA -0.05 0.09 0.65 -0.75 4.63 4.57 1wnbD1 ASP 390 HB2 -0.01 0.08 0.12 -0.04 2.71 2.86 1wnbD1 ASP 390 HB3 -0.04 -0.11 0.23 -0.04 2.70 2.74 1wnbD1 ASN 391 H 0.07 0.15 0.18 -0.55 8.53 8.39 1wnbD1 ASN 391 HA 0.21 0.25 0.96 -0.75 4.76 5.42 1wnbD1 ASN 391 HB2 0.06 -0.05 0.14 -0.04 2.88 2.99 1wnbD1 ASN 391 HB3 0.04 0.15 -0.10 -0.04 2.79 2.84 1wnbD1 ASN 391 HD21 -0.08 0.10 0.04 -0.04 7.03 7.05 1wnbD1 ASN 391 HD22 -0.02 0.05 -0.02 -0.04 7.74 7.70 1wnbD1 GLU 392 H 0.21 0.22 0.17 -0.55 8.60 8.65 1wnbD1 GLU 392 HA 0.38 0.10 0.25 -0.75 4.29 4.26 1wnbD1 GLU 392 HB2 0.23 0.00 0.10 -0.04 2.09 2.38 1wnbD1 GLU 392 HB3 0.10 0.00 0.14 -0.04 1.99 2.20 1wnbD1 GLU 392 HG2 0.05 0.06 -0.30 -0.04 2.34 2.10 1wnbD1 GLU 392 HG3 0.17 0.02 -0.03 -0.04 2.34 2.47 1wnbD1 GLU 393 H 0.00 0.04 -0.15 -0.55 8.60 7.95 1wnbD1 GLU 393 HA -0.04 0.18 0.29 -0.75 4.29 3.97 1wnbD1 GLU 393 HB2 -0.02 0.06 0.06 -0.04 2.09 2.14 1wnbD1 GLU 393 HB3 -0.04 -0.12 0.10 -0.04 1.99 1.89 1wnbD1 GLU 393 HG2 -0.06 0.01 -0.11 -0.04 2.34 2.14 1wnbD1 GLU 393 HG3 -0.08 0.03 -0.39 -0.04 2.34 1.86 1wnbD1 GLN 394 H -0.15 -0.03 -0.10 -0.55 8.47 7.64 1wnbD1 GLN 394 HA -0.40 0.14 0.50 -0.75 4.36 3.84 1wnbD1 GLN 394 HB2 -0.30 0.00 0.13 -0.04 2.15 1.94 1wnbD1 GLN 394 HB3 -0.34 -0.01 0.15 -0.04 2.02 1.79 1wnbD1 GLN 394 HG2 -1.91 0.07 -0.18 -0.04 2.40 0.34 1wnbD1 GLN 394 HG3 -0.91 0.08 0.05 -0.04 2.39 1.58 1wnbD1 GLN 394 HE21 -0.10 -0.00 0.05 -0.04 6.97 6.88 1wnbD1 GLN 394 HE22 -0.28 0.10 0.04 -0.04 7.69 7.50 1wnbD1 VAL 395 H -0.35 0.28 -0.37 -0.55 8.24 7.25 1wnbD1 VAL 395 HA -0.55 0.10 0.25 -0.75 4.13 3.18 1wnbD1 VAL 395 HB -1.17 -0.07 -0.05 -0.04 2.12 0.79 1wnbD1 VAL 395 HG13 -0.80 0.01 -0.09 -0.04 0.97 0.05 1wnbD1 VAL 395 HG23 -0.92 0.02 -0.07 -0.04 0.95 -0.07 1wnbD1 VAL 396 H -0.19 0.47 -0.02 -0.55 8.24 7.95 1wnbD1 VAL 396 HA -0.08 0.04 0.49 -0.75 4.13 3.83 1wnbD1 VAL 396 HB -0.04 0.01 0.15 -0.04 2.12 2.20 1wnbD1 VAL 396 HG13 0.01 0.02 -0.13 -0.04 0.97 0.83 1wnbD1 VAL 396 HG23 0.02 0.00 0.03 -0.04 0.95 0.96 1wnbD1 ASN 397 H -0.13 0.48 -0.24 -0.55 8.53 8.09 1wnbD1 ASN 397 HA 0.01 0.09 0.44 -0.75 4.76 4.55 1wnbD1 ASN 397 HB2 -0.11 0.02 0.13 -0.04 2.88 2.88 1wnbD1 ASN 397 HB3 0.02 -0.01 0.02 -0.04 2.79 2.78 1wnbD1 ASN 397 HD21 -0.03 -0.05 -0.04 -0.04 7.03 6.87 1wnbD1 ASN 397 HD22 -0.05 -0.06 -0.05 -0.04 7.74 7.54 1wnbD1 TRP 398 H -0.06 0.38 -0.09 -0.55 7.97 7.65 1wnbD1 TRP 398 HA -0.03 0.06 0.56 -0.75 4.62 4.46 1wnbD1 TRP 398 HB2 -0.39 -0.02 0.21 -0.04 3.23 2.99 1wnbD1 TRP 398 HB3 -0.20 0.03 -0.05 -0.04 3.23 2.97 1wnbD1 TRP 398 HD1 -0.01 0.04 -0.04 -0.04 7.22 7.17 1wnbD1 TRP 398 HE1 0.02 -0.02 0.01 -0.04 10.20 10.17 1wnbD1 TRP 398 HE3 0.04 0.03 -0.05 -0.04 7.59 7.57 1wnbD1 TRP 398 HZ2 0.04 -0.01 0.03 -0.04 7.44 7.46 1wnbD1 TRP 398 HZ3 0.20 0.31 0.11 -0.04 7.13 7.72 1wnbD1 TRP 398 HH2 0.06 -0.00 0.05 -0.04 7.19 7.26 1wnbD1 ALA 399 H -0.11 0.60 0.03 -0.55 8.40 8.37 1wnbD1 ALA 399 HA 0.17 0.05 0.43 -0.75 4.34 4.24 1wnbD1 ALA 399 HB3 -0.02 -0.02 0.09 -0.04 1.41 1.42 1wnbD1 ASN 400 H 0.09 0.49 -0.20 -0.55 8.53 8.37 1wnbD1 ASN 400 HA 0.10 0.10 0.65 -0.75 4.76 4.87 1wnbD1 ASN 400 HB2 0.05 0.03 0.10 -0.04 2.88 3.01 1wnbD1 ASN 400 HB3 0.02 -0.04 0.14 -0.04 2.79 2.87 1wnbD1 ASN 400 HD21 0.04 0.17 -0.07 -0.04 7.03 7.13 1wnbD1 ASN 400 HD22 0.02 -0.09 -0.03 -0.04 7.74 7.59 1wnbD1 ASP 401 H 0.13 0.30 -0.39 -0.55 8.40 7.90 1wnbD1 ASP 401 HA 0.06 0.09 0.89 -0.75 4.63 4.91 1wnbD1 ASP 401 HB2 0.11 0.01 0.15 -0.04 2.71 2.95 1wnbD1 ASP 401 HB3 0.13 0.01 0.28 -0.04 2.70 3.08 1wnbD1 SER 402 H 0.04 0.57 -0.00 -0.55 8.46 8.52 1wnbD1 SER 402 HA 0.10 0.11 0.86 -0.75 4.49 4.80 1wnbD1 SER 402 HB2 0.24 0.15 -0.16 -0.04 3.95 4.14 1wnbD1 SER 402 HB3 0.16 0.18 0.05 -0.04 3.93 4.28 1wnbD1 GLN 403 H 0.00 0.18 0.21 -0.55 8.47 8.32 1wnbD1 GLN 403 HA -0.09 0.27 1.07 -0.75 4.36 4.84 1wnbD1 GLN 403 HB2 -0.19 -0.06 0.24 -0.04 2.15 2.10 1wnbD1 GLN 403 HB3 -0.11 0.03 0.11 -0.04 2.02 2.00 1wnbD1 GLN 403 HG2 -0.29 0.08 0.12 -0.04 2.40 2.27 1wnbD1 GLN 403 HG3 -0.73 -0.03 -0.05 -0.04 2.39 1.53 1wnbD1 GLN 403 HE21 -0.10 -0.03 0.01 -0.04 6.97 6.81 1wnbD1 GLN 403 HE22 -0.29 -0.01 0.01 -0.04 7.69 7.37 1wnbD1 TYR 404 H 0.14 0.16 -0.06 -0.55 8.29 7.98 1wnbD1 TYR 404 HA 0.00 0.08 0.80 -0.75 4.56 4.69 1wnbD1 TYR 404 HB2 0.19 0.16 0.11 -0.04 3.06 3.48 1wnbD1 TYR 404 HB3 0.14 -0.18 0.21 -0.04 2.98 3.11 1wnbD1 TYR 404 HD2 0.07 0.14 -0.09 -0.04 7.15 7.23 1wnbD1 TYR 404 HE2 0.03 0.24 0.06 -0.04 6.85 7.15 1wnbD1 GLY 405 H 0.13 0.05 0.27 -0.55 8.43 8.33 1wnbD1 GLY 405 HA2 -0.69 0.29 0.64 -0.51 4.01 3.74 1wnbD1 GLY 405 HA3 -0.22 0.11 0.45 -0.51 4.01 3.84 1wnbD1 LEU 406 H 0.27 0.06 0.23 -0.55 8.37 8.38 1wnbD1 LEU 406 HA -0.01 0.21 0.84 -0.75 4.35 4.63 1wnbD1 LEU 406 HB2 0.08 0.07 0.02 -0.04 1.64 1.78 1wnbD1 LEU 406 HB3 0.15 -0.03 0.12 -0.04 1.64 1.84 1wnbD1 LEU 406 HG -0.03 0.01 -0.40 -0.04 1.64 1.18 1wnbD1 LEU 406 HD13 -0.34 0.04 -0.18 -0.04 0.93 0.41 1wnbD1 LEU 406 HD23 0.17 0.06 -0.20 -0.04 0.89 0.88 1wnbD1 ALA 407 H 0.23 0.16 0.18 -0.55 8.40 8.42 1wnbD1 ALA 407 HA -0.12 0.26 0.67 -0.75 4.34 4.39 1wnbD1 ALA 407 HB3 0.10 0.00 -0.05 -0.04 1.41 1.41 1wnbD1 SER 408 H -0.10 0.23 0.17 -0.55 8.46 8.22 1wnbD1 SER 408 HA 0.09 0.17 0.69 -0.75 4.49 4.69 1wnbD1 SER 408 HB2 -0.17 -0.01 0.08 -0.04 3.95 3.81 1wnbD1 SER 408 HB3 -0.71 0.10 -0.24 -0.04 3.93 3.04 1wnbD1 SER 409 H 0.29 0.67 0.41 -0.55 8.46 9.29 1wnbD1 SER 409 HA 0.23 0.23 0.71 -0.75 4.49 4.91 1wnbD1 SER 409 HB2 0.35 0.07 0.18 -0.04 3.95 4.52 1wnbD1 SER 409 HB3 0.74 -0.03 0.10 -0.04 3.93 4.69 1wnbD1 VAL 410 H 0.07 0.62 0.41 -0.55 8.24 8.79 1wnbD1 VAL 410 HA 0.36 0.19 1.09 -0.75 4.13 5.01 1wnbD1 VAL 410 HB 0.16 0.07 -0.07 -0.04 2.12 2.25 1wnbD1 VAL 410 HG13 0.03 0.02 0.02 -0.04 0.97 1.00 1wnbD1 VAL 410 HG23 0.36 -0.04 -0.16 -0.04 0.95 1.07 1wnbD1 TRP 411 H 0.56 0.93 0.37 -0.55 7.97 9.28 1wnbD1 TRP 411 HA 0.15 0.13 1.17 -0.75 4.62 5.31 1wnbD1 TRP 411 HB2 0.15 -0.01 0.14 -0.04 3.23 3.46 1wnbD1 TRP 411 HB3 0.13 -0.06 -0.01 -0.04 3.23 3.24 1wnbD1 TRP 411 HD1 0.16 0.01 -0.44 -0.04 7.22 6.91 1wnbD1 TRP 411 HE1 0.21 0.07 -0.21 -0.04 10.20 10.23 1wnbD1 TRP 411 HE3 0.09 -0.08 -0.12 -0.04 7.59 7.43 1wnbD1 TRP 411 HZ2 0.20 0.01 -0.45 -0.04 7.44 7.16 1wnbD1 TRP 411 HZ3 0.07 -0.01 -0.41 -0.04 7.13 6.74 1wnbD1 TRP 411 HH2 0.14 0.05 -0.22 -0.04 7.19 7.13 1wnbD1 THR 412 H 0.17 0.42 0.18 -0.55 8.28 8.51 1wnbD1 THR 412 HA 0.23 -0.02 0.47 -0.75 4.39 4.31 1wnbD1 THR 412 HB 0.33 0.13 -0.28 -0.04 4.32 4.46 1wnbD1 THR 412 HG23 0.01 0.04 -0.27 -0.04 1.22 0.96 1wnbD1 LYS 413 H 0.10 0.15 -0.03 -0.55 8.42 8.08 1wnbD1 LYS 413 HA 0.05 0.26 0.84 -0.75 4.32 4.71 1wnbD1 LYS 413 HB2 0.06 0.03 0.12 -0.04 1.87 2.04 1wnbD1 LYS 413 HB3 0.05 0.02 0.12 -0.04 1.79 1.94 1wnbD1 LYS 413 HG2 0.09 -0.02 -0.08 -0.04 1.46 1.41 1wnbD1 LYS 413 HG3 0.10 0.21 0.07 -0.04 1.46 1.80 1wnbD1 LYS 413 HD2 0.06 0.03 0.02 -0.04 1.69 1.76 1wnbD1 LYS 413 HD3 0.05 0.02 0.04 -0.04 1.68 1.76 1wnbD1 LYS 413 HE2 0.10 -0.11 -0.00 -0.04 2.99 2.93 1wnbD1 LYS 413 HE3 0.07 0.03 0.01 -0.04 2.99 3.05 1wnbD1 ASP 414 H 0.02 -0.05 -0.13 -0.55 8.40 7.69 1wnbD1 ASP 414 HA 0.01 0.16 0.46 -0.75 4.63 4.50 1wnbD1 ASP 414 HB2 -0.02 0.06 0.09 -0.04 2.71 2.80 1wnbD1 ASP 414 HB3 -0.06 -0.07 0.12 -0.04 2.70 2.65 1wnbD1 VAL 415 H 0.02 0.24 0.21 -0.55 8.24 8.17 1wnbD1 VAL 415 HA 0.06 0.15 0.28 -0.75 4.13 3.86 1wnbD1 VAL 415 HB 0.05 0.02 -0.05 -0.04 2.12 2.11 1wnbD1 VAL 415 HG13 0.11 0.03 0.03 -0.04 0.97 1.11 1wnbD1 VAL 415 HG23 0.02 0.02 0.13 -0.04 0.95 1.08 1wnbD1 GLY 416 H 0.01 0.05 -0.20 -0.55 8.43 7.75 1wnbD1 GLY 416 HA2 0.03 0.15 0.27 -0.51 4.01 3.95 1wnbD1 GLY 416 HA3 -0.00 0.04 0.27 -0.51 4.01 3.81 1wnbD1 ARG 417 H -0.05 0.02 -0.17 -0.55 8.46 7.72 1wnbD1 ARG 417 HA -0.09 0.06 0.39 -0.75 4.34 3.95 1wnbD1 ARG 417 HB2 -0.16 -0.05 0.09 -0.04 1.90 1.73 1wnbD1 ARG 417 HB3 -0.17 0.08 0.03 -0.04 1.80 1.70 1wnbD1 ARG 417 HG2 -0.41 0.05 -0.10 -0.04 1.67 1.16 1wnbD1 ARG 417 HG3 -0.39 -0.00 0.02 -0.04 1.67 1.26 1wnbD1 ARG 417 HD2 -0.44 -0.06 -0.02 -0.04 3.22 2.66 1wnbD1 ARG 417 HD3 -1.78 0.03 -0.07 -0.04 3.22 1.36 1wnbD1 ALA 418 H -0.04 0.60 -0.20 -0.55 8.40 8.21 1wnbD1 ALA 418 HA -0.04 -0.04 0.28 -0.75 4.34 3.79 1wnbD1 ALA 418 HB3 -0.10 0.04 -0.01 -0.04 1.41 1.30 1wnbD1 HIS 419 H 0.06 0.36 -0.38 -0.55 8.41 7.91 1wnbD1 HIS 419 HA -0.02 0.09 0.33 -0.75 4.63 4.28 1wnbD1 HIS 419 HB2 -0.02 0.07 0.13 -0.04 3.26 3.40 1wnbD1 HIS 419 HB3 -0.02 0.00 0.00 -0.04 3.20 3.14 1wnbD1 HIS 419 HD2 -0.02 0.11 0.03 -0.04 6.97 7.05 1wnbD1 HIS 419 HE1 -0.02 0.03 -0.03 -0.04 7.75 7.68 1wnbD1 ARG 420 H 0.04 0.44 -0.01 -0.55 8.46 8.38 1wnbD1 ARG 420 HA 0.02 0.06 0.37 -0.75 4.34 4.05 1wnbD1 ARG 420 HB2 -0.02 -0.00 0.20 -0.04 1.90 2.04 1wnbD1 ARG 420 HB3 -0.00 -0.03 -0.06 -0.04 1.80 1.67 1wnbD1 ARG 420 HG2 0.00 0.03 0.02 -0.04 1.67 1.68 1wnbD1 ARG 420 HG3 0.01 0.07 0.02 -0.04 1.67 1.72 1wnbD1 ARG 420 HD2 -0.01 0.01 -0.04 -0.04 3.22 3.14 1wnbD1 ARG 420 HD3 -0.01 -0.02 -0.06 -0.04 3.22 3.09 1wnbD1 VAL 421 H 0.00 0.52 -0.05 -0.55 8.24 8.15 1wnbD1 VAL 421 HA 0.03 0.02 0.33 -0.75 4.13 3.77 1wnbD1 VAL 421 HB 0.07 0.07 0.03 -0.04 2.12 2.24 1wnbD1 VAL 421 HG13 0.11 -0.00 -0.15 -0.04 0.97 0.89 1wnbD1 VAL 421 HG23 0.11 -0.02 -0.01 -0.04 0.95 1.00 1wnbD1 SER 422 H -0.02 0.46 -0.17 -0.55 8.46 8.19 1wnbD1 SER 422 HA -0.02 0.00 0.35 -0.75 4.49 4.07 1wnbD1 SER 422 HB2 -0.09 0.04 0.14 -0.04 3.95 4.00 1wnbD1 SER 422 HB3 -0.07 0.01 -0.03 -0.04 3.93 3.81 1wnbD1 ALA 423 H 0.01 0.45 -0.31 -0.55 8.40 8.01 1wnbD1 ALA 423 HA 0.00 0.02 0.35 -0.75 4.34 3.96 1wnbD1 ALA 423 HB3 0.02 0.00 0.10 -0.04 1.41 1.49 1wnbD1 ARG 424 H 0.01 0.24 -0.35 -0.55 8.46 7.82 1wnbD1 ARG 424 HA 0.01 0.08 0.34 -0.75 4.34 4.01 1wnbD1 ARG 424 HB2 0.02 0.06 0.12 -0.04 1.90 2.05 1wnbD1 ARG 424 HB3 0.01 -0.09 -0.05 -0.04 1.80 1.63 1wnbD1 ARG 424 HG2 0.00 0.00 -0.04 -0.04 1.67 1.60 1wnbD1 ARG 424 HG3 0.01 0.04 -0.03 -0.04 1.67 1.64 1wnbD1 ARG 424 HD2 -0.00 -0.06 -0.05 -0.04 3.22 3.07 1wnbD1 ARG 424 HD3 0.00 -0.07 -0.09 -0.04 3.22 3.02 1wnbD1 LEU 425 H 0.04 0.35 -0.09 -0.55 8.37 8.12 1wnbD1 LEU 425 HA 0.12 -0.06 0.35 -0.75 4.35 4.01 1wnbD1 LEU 425 HB2 0.06 0.10 0.04 -0.04 1.64 1.80 1wnbD1 LEU 425 HB3 0.22 -0.01 -0.15 -0.04 1.64 1.66 1wnbD1 LEU 425 HG 0.06 0.07 -0.06 -0.04 1.64 1.67 1wnbD1 LEU 425 HD13 0.03 -0.03 -0.18 -0.04 0.93 0.70 1wnbD1 LEU 425 HD23 0.10 -0.01 -0.05 -0.04 0.89 0.90 1wnbD1 GLN 426 H 0.12 0.09 0.08 -0.55 8.47 8.22 1wnbD1 GLN 426 HA -0.05 0.22 0.69 -0.75 4.36 4.47 1wnbD1 GLN 426 HB2 -0.15 0.01 0.26 -0.04 2.15 2.23 1wnbD1 GLN 426 HB3 -0.16 -0.03 0.18 -0.04 2.02 1.97 1wnbD1 GLN 426 HG2 -0.05 -0.02 0.00 -0.04 2.40 2.29 1wnbD1 GLN 426 HG3 -0.02 0.18 -0.04 -0.04 2.39 2.47 1wnbD1 GLN 426 HE21 -0.01 -0.06 0.03 -0.04 6.97 6.88 1wnbD1 GLN 426 HE22 -0.02 0.03 0.02 -0.04 7.69 7.68 1wnbD1 TYR 427 H 0.06 0.55 -0.24 -0.55 8.29 8.11 1wnbD1 TYR 427 HA -0.03 0.13 0.61 -0.75 4.56 4.51 1wnbD1 TYR 427 HB2 -0.05 0.04 -0.32 -0.04 3.06 2.69 1wnbD1 TYR 427 HB3 -0.06 -0.10 -0.48 -0.04 2.98 2.30 1wnbD1 TYR 427 HD2 0.03 -0.26 -0.31 -0.04 7.15 6.57 1wnbD1 TYR 427 HE2 0.10 -0.14 -0.22 -0.04 6.85 6.55 1wnbD1 GLY 428 H 0.00 0.26 0.02 -0.55 8.43 8.18 1wnbD1 GLY 428 HA2 -0.10 -0.02 0.25 -0.51 4.01 3.63 1wnbD1 GLY 428 HA3 -0.12 0.36 0.55 -0.51 4.01 4.29 1wnbD1 CYS 429 H -0.12 0.07 -0.50 -0.55 8.50 7.40 1wnbD1 CYS 429 HA -0.32 0.13 0.73 -0.75 4.58 4.37 1wnbD1 CYS 429 HB2 -0.36 0.16 -0.13 -0.04 2.97 2.59 1wnbD1 CYS 429 HB3 -0.47 -0.04 0.10 -0.04 2.97 2.51 1wnbD1 THR 430 H -0.43 0.28 0.10 -0.55 8.28 7.67 1wnbD1 THR 430 HA -0.24 0.24 0.73 -0.75 4.39 4.36 1wnbD1 THR 430 HB -0.14 -0.00 0.05 -0.04 4.32 4.19 1wnbD1 THR 430 HG23 -0.04 -0.05 -0.26 -0.04 1.22 0.83 1wnbD1 TRP 431 H 0.06 0.53 0.37 -0.55 7.97 8.39 1wnbD1 TRP 431 HA -0.12 0.18 0.85 -0.75 4.62 4.78 1wnbD1 TRP 431 HB2 -0.13 0.06 0.01 -0.04 3.23 3.14 1wnbD1 TRP 431 HB3 -0.18 -0.06 -0.29 -0.04 3.23 2.66 1wnbD1 TRP 431 HD1 -0.12 0.03 -0.09 -0.04 7.22 7.00 1wnbD1 TRP 431 HE1 -0.12 0.49 -0.02 -0.04 10.20 10.51 1wnbD1 TRP 431 HE3 -0.42 0.17 -0.03 -0.04 7.59 7.28 1wnbD1 TRP 431 HZ2 -0.12 0.19 -0.36 -0.04 7.44 7.10 1wnbD1 TRP 431 HZ3 -0.62 0.11 -0.06 -0.04 7.13 6.52 1wnbD1 TRP 431 HH2 -0.12 0.06 -0.10 -0.04 7.19 6.98 1wnbD1 VAL 432 H 0.00 0.26 0.12 -0.55 8.24 8.07 1wnbD1 VAL 432 HA -0.17 0.21 1.11 -0.75 4.13 4.53 1wnbD1 VAL 432 HB -0.11 0.01 0.13 -0.04 2.12 2.11 1wnbD1 VAL 432 HG13 -0.11 -0.02 -0.08 -0.04 0.97 0.73 1wnbD1 VAL 432 HG23 -0.12 0.02 -0.15 -0.04 0.95 0.65 1wnbD1 ASN 433 H -0.74 0.50 0.27 -0.55 8.53 8.02 1wnbD1 ASN 433 HA -1.46 -0.07 0.30 -0.75 4.76 2.78 1wnbD1 ASN 433 HB2 -0.21 0.19 -0.00 -0.04 2.88 2.82 1wnbD1 ASN 433 HB3 -0.20 -0.04 0.22 -0.04 2.79 2.74 1wnbD1 ASN 433 HD21 0.02 0.38 0.08 -0.04 7.03 7.47 1wnbD1 ASN 433 HD22 -0.04 0.04 -0.02 -0.04 7.74 7.68 1wnbD1 THR 434 H -0.80 0.30 -0.31 -0.55 8.28 6.92 1wnbD1 THR 434 HA -0.12 0.08 0.25 -0.75 4.39 3.85 1wnbD1 THR 434 HB -0.14 0.17 -0.03 -0.04 4.32 4.28 1wnbD1 THR 434 HG23 -0.17 -0.00 -0.21 -0.04 1.22 0.79 1wnbD1 HIS 435 H -0.31 0.40 0.16 -0.55 8.41 8.11 1wnbD1 HIS 435 HA -0.67 0.11 0.42 -0.75 4.63 3.74 1wnbD1 HIS 435 HB2 0.42 -0.01 -0.28 -0.04 3.26 3.35 1wnbD1 HIS 435 HB3 -0.07 0.02 -0.14 -0.04 3.20 2.97 1wnbD1 HIS 435 HD2 0.01 -0.02 -0.15 -0.04 6.97 6.75 1wnbD1 HIS 435 HE1 0.33 -0.00 -0.24 -0.04 7.75 7.79 1wnbD1 PHE 436 H -3.43 0.21 -0.01 -0.55 8.34 4.56 1wnbD1 PHE 436 HA -0.81 0.05 0.20 -0.75 4.62 3.32 1wnbD1 PHE 436 HB2 -1.57 -0.10 -0.81 -0.04 3.15 0.63 1wnbD1 PHE 436 HB3 -1.14 0.08 -0.15 -0.04 3.06 1.82 1wnbD1 PHE 436 HD2 -0.13 0.04 -0.18 -0.04 7.28 6.97 1wnbD1 PHE 436 HE2 -0.25 -0.02 -0.17 -0.04 7.38 6.90 1wnbD1 PHE 436 HZ 0.34 0.04 -0.19 -0.04 7.32 7.46 1wnbD1 MET 437 H -1.20 0.07 -0.47 -0.55 8.47 6.32 1wnbD1 MET 437 HA -0.19 0.06 0.45 -0.75 4.52 4.08 1wnbD1 MET 437 HB2 -0.01 -0.04 -0.00 -0.04 2.15 2.06 1wnbD1 MET 437 HB3 -0.04 0.03 -0.06 -0.04 2.03 1.92 1wnbD1 MET 437 HG2 -0.45 0.10 0.02 -0.04 2.63 2.26 1wnbD1 MET 437 HG3 -0.12 -0.03 -0.02 -0.04 2.56 2.35 1wnbD1 MET 437 HE3 -0.24 0.07 -0.11 -0.04 2.10 1.78 1wnbD1 LEU 438 H -0.06 0.20 0.21 -0.55 8.37 8.18 1wnbD1 LEU 438 HA 0.10 0.23 0.94 -0.75 4.35 4.87 1wnbD1 LEU 438 HB2 -0.01 -0.05 -0.04 -0.04 1.64 1.49 1wnbD1 LEU 438 HB3 0.00 0.08 -0.10 -0.04 1.64 1.58 1wnbD1 LEU 438 HG -0.00 0.09 -0.35 -0.04 1.64 1.34 1wnbD1 LEU 438 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.74 1wnbD1 LEU 438 HD23 0.28 0.04 -0.20 -0.04 0.89 0.97 1wnbD1 VAL 439 H -0.04 0.32 0.14 -0.55 8.24 8.11 1wnbD1 VAL 439 HA -0.07 0.20 0.86 -0.75 4.13 4.36 1wnbD1 VAL 439 HB -0.10 -0.09 0.06 -0.04 2.12 1.95 1wnbD1 VAL 439 HG13 -0.02 0.02 -0.21 -0.04 0.97 0.71 1wnbD1 VAL 439 HG23 -0.07 -0.02 -0.03 -0.04 0.95 0.79 1wnbD1 SER 440 H -0.17 0.17 0.12 -0.55 8.46 8.04 1wnbD1 SER 440 HA -0.39 0.14 0.36 -0.75 4.49 3.85 1wnbD1 SER 440 HB2 -0.36 0.01 0.03 -0.04 3.95 3.59 1wnbD1 SER 440 HB3 -0.52 0.02 0.09 -0.04 3.93 3.48 1wnbD1 GLU 441 H -0.36 0.01 -0.34 -0.55 8.60 7.36 1wnbD1 GLU 441 HA -1.03 0.07 0.41 -0.75 4.29 2.99 1wnbD1 GLU 441 HB2 -0.16 0.00 -0.04 -0.04 2.09 1.85 1wnbD1 GLU 441 HB3 -0.12 0.02 0.07 -0.04 1.99 1.93 1wnbD1 GLU 441 HG2 -0.01 0.04 -0.00 -0.04 2.34 2.33 1wnbD1 GLU 441 HG3 -0.12 0.02 -0.04 -0.04 2.34 2.15 1wnbD1 MET 442 H -0.25 0.38 -0.30 -0.55 8.47 7.76 1wnbD1 MET 442 HA -0.08 0.18 0.91 -0.75 4.52 4.78 1wnbD1 MET 442 HB2 -0.09 -0.08 0.07 -0.04 2.15 2.01 1wnbD1 MET 442 HB3 -0.07 0.14 0.00 -0.04 2.03 2.06 1wnbD1 MET 442 HG2 -0.09 -0.18 -0.24 -0.04 2.63 2.08 1wnbD1 MET 442 HG3 -0.05 -0.03 -0.05 -0.04 2.56 2.39 1wnbD1 MET 442 HE3 -0.04 -0.02 -0.14 -0.04 2.10 1.86 1wnbD1 PRO 443 HA -0.06 0.34 0.34 -0.51 4.44 4.55 1wnbD1 PRO 443 HB2 -0.03 0.06 -0.13 -0.04 2.28 2.14 1wnbD1 PRO 443 HB3 0.15 -0.06 0.00 -0.04 2.02 2.08 1wnbD1 PRO 443 HG2 -0.05 0.10 0.06 -0.04 2.03 2.09 1wnbD1 PRO 443 HG3 0.06 -0.01 0.05 -0.04 2.03 2.09 1wnbD1 PRO 443 HD2 -0.00 0.05 0.21 -0.04 3.68 3.90 1wnbD1 PRO 443 HD3 0.12 0.09 0.21 -0.04 3.65 4.03 1wnbD1 HIS 444 H -0.05 0.49 0.33 -0.55 8.41 8.64 1wnbD1 HIS 444 HA -0.10 0.14 0.76 -0.75 4.63 4.67 1wnbD1 HIS 444 HB2 -0.15 0.04 -0.12 -0.04 3.26 3.00 1wnbD1 HIS 444 HB3 -0.34 0.01 0.11 -0.04 3.20 2.93 1wnbD1 HIS 444 HD2 0.07 0.03 -0.10 -0.04 6.97 6.91 1wnbD1 HIS 444 HE1 0.24 -0.08 -0.13 -0.04 7.75 7.74 1wnbD1 GLY 445 H -0.36 0.36 0.19 -0.55 8.43 8.07 1wnbD1 GLY 445 HA2 -0.18 -0.07 0.31 -0.51 4.01 3.56 1wnbD1 GLY 445 HA3 -0.12 0.37 0.60 -0.51 4.01 4.36 1wnbD1 GLY 446 H -0.11 0.20 -0.08 -0.55 8.43 7.89 1wnbD1 GLY 446 HA2 -0.09 0.23 0.54 -0.51 4.01 4.18 1wnbD1 GLY 446 HA3 -0.07 -0.12 0.03 -0.51 4.01 3.34 1wnbD1 GLN 447 H -0.07 0.17 0.16 -0.55 8.47 8.18 1wnbD1 GLN 447 HA -0.03 0.33 0.46 -0.75 4.36 4.36 1wnbD1 GLN 447 HB2 -0.07 -0.12 0.14 -0.04 2.15 2.06 1wnbD1 GLN 447 HB3 -0.07 0.08 0.12 -0.04 2.02 2.11 1wnbD1 GLN 447 HG2 -0.13 0.05 -0.03 -0.04 2.40 2.25 1wnbD1 GLN 447 HG3 -0.16 0.01 -0.12 -0.04 2.39 2.08 1wnbD1 GLN 447 HE21 -0.08 0.02 -0.20 -0.04 6.97 6.67 1wnbD1 GLN 447 HE22 -0.10 -0.02 -0.48 -0.04 7.69 7.04 1wnbD1 LYS 448 H -0.04 0.14 0.14 -0.55 8.42 8.11 1wnbD1 LYS 448 HA -0.05 0.03 0.35 -0.75 4.32 3.90 1wnbD1 LYS 448 HB2 -0.10 0.07 0.01 -0.04 1.87 1.81 1wnbD1 LYS 448 HB3 -0.08 0.01 0.21 -0.04 1.79 1.89 1wnbD1 LYS 448 HG2 -0.07 -0.03 0.05 -0.04 1.46 1.37 1wnbD1 LYS 448 HG3 -0.10 -0.10 -0.20 -0.04 1.46 1.02 1wnbD1 LYS 448 HD2 -0.18 0.15 -0.18 -0.04 1.69 1.44 1wnbD1 LYS 448 HD3 -0.09 0.14 0.04 -0.04 1.68 1.73 1wnbD1 LYS 448 HE2 -0.07 -0.09 0.08 -0.04 2.99 2.86 1wnbD1 LYS 448 HE3 -0.13 -0.06 0.05 -0.04 2.99 2.81 1wnbD1 LEU 449 H -0.12 0.71 0.40 -0.55 8.37 8.82 1wnbD1 LEU 449 HA -0.09 0.08 0.16 -0.75 4.35 3.75 1wnbD1 LEU 449 HB2 -0.25 0.32 0.27 -0.04 1.64 1.94 1wnbD1 LEU 449 HB3 -0.20 -0.10 0.14 -0.04 1.64 1.45 1wnbD1 LEU 449 HG -0.09 -0.01 0.02 -0.04 1.64 1.52 1wnbD1 LEU 449 HD13 -0.08 -0.02 -0.00 -0.04 0.93 0.79 1wnbD1 LEU 449 HD23 -0.12 -0.03 0.05 -0.04 0.89 0.75 1wnbD1 SER 450 H -0.05 0.32 -0.11 -0.55 8.46 8.09 1wnbD1 SER 450 HA 0.04 0.12 0.52 -0.75 4.49 4.41 1wnbD1 SER 450 HB2 -0.01 0.13 -0.02 -0.04 3.95 4.01 1wnbD1 SER 450 HB3 0.03 -0.07 0.05 -0.04 3.93 3.89 1wnbD1 GLY 451 H -0.10 0.41 -0.51 -0.55 8.43 7.68 1wnbD1 GLY 451 HA2 -0.42 -0.01 0.12 -0.51 4.01 3.19 1wnbD1 GLY 451 HA3 -0.32 0.28 0.75 -0.51 4.01 4.21 1wnbD1 TYR 452 H -0.46 0.67 0.43 -0.55 8.29 8.38 1wnbD1 TYR 452 HA -0.12 0.24 0.72 -0.75 4.56 4.65 1wnbD1 TYR 452 HB2 -0.11 -0.02 0.07 -0.04 3.06 2.97 1wnbD1 TYR 452 HB3 -0.09 0.09 -0.09 -0.04 2.98 2.85 1wnbD1 TYR 452 HD2 -0.11 0.05 -0.18 -0.04 7.15 6.87 1wnbD1 TYR 452 HE2 -0.05 0.04 -0.28 -0.04 6.85 6.52 1wnbD1 GLY 453 H -0.01 0.11 0.12 -0.55 8.43 8.10 1wnbD1 GLY 453 HA2 -0.05 0.02 0.38 -0.51 4.01 3.85 1wnbD1 GLY 453 HA3 -0.47 0.15 0.76 -0.51 4.01 3.94 1wnbD1 LYS 454 H 0.16 0.22 0.12 -0.55 8.42 8.37 1wnbD1 LYS 454 HA -0.00 0.33 1.02 -0.75 4.32 4.91 1wnbD1 LYS 454 HB2 0.15 -0.07 -0.18 -0.04 1.87 1.73 1wnbD1 LYS 454 HB3 0.05 0.06 -0.01 -0.04 1.79 1.84 1wnbD1 LYS 454 HG2 -0.03 -0.10 -0.31 -0.04 1.46 0.99 1wnbD1 LYS 454 HG3 -0.03 -0.05 -0.15 -0.04 1.46 1.19 1wnbD1 LYS 454 HD2 -0.08 -0.07 -0.41 -0.04 1.69 1.10 1wnbD1 LYS 454 HD3 -0.08 0.20 -0.38 -0.04 1.68 1.38 1wnbD1 LYS 454 HE2 -0.12 -0.06 -0.19 -0.04 2.99 2.57 1wnbD1 LYS 454 HE3 -0.18 -0.04 -0.14 -0.04 2.99 2.59 1wnbD1 ASP 455 H 0.00 0.77 0.42 -0.55 8.40 9.04 1wnbD1 ASP 455 HA 0.01 0.20 0.75 -0.75 4.63 4.84 1wnbD1 ASP 455 HB2 -0.26 0.00 0.12 -0.04 2.71 2.53 1wnbD1 ASP 455 HB3 -1.01 -0.08 0.04 -0.04 2.70 1.62 1wnbD1 MET 456 H -0.16 0.12 0.06 -0.55 8.47 7.95 1wnbD1 MET 456 HA -0.13 -0.02 0.32 -0.75 4.52 3.94 1wnbD1 MET 456 HB2 -0.44 0.22 0.01 -0.04 2.15 1.90 1wnbD1 MET 456 HB3 -0.44 0.15 0.12 -0.04 2.03 1.82 1wnbD1 MET 456 HG2 -0.40 -0.04 0.05 -0.04 2.63 2.20 1wnbD1 MET 456 HG3 -1.15 -0.09 -0.11 -0.04 2.56 1.18 1wnbD1 MET 456 HE3 -0.31 0.08 -0.14 -0.04 2.10 1.69 1wnbD1 SER 457 H -0.68 0.32 0.10 -0.55 8.46 7.66 1wnbD1 SER 457 HA -0.28 0.06 0.33 -0.75 4.49 3.85 1wnbD1 SER 457 HB2 -0.05 0.19 -0.04 -0.04 3.95 4.01 1wnbD1 SER 457 HB3 -0.10 -0.01 -1.13 -0.04 3.93 2.65 1wnbD1 LEU 458 H 0.02 0.21 0.14 -0.55 8.37 8.19 1wnbD1 LEU 458 HA 0.07 0.10 0.38 -0.75 4.35 4.14 1wnbD1 LEU 458 HB2 -0.32 -0.01 0.14 -0.04 1.64 1.41 1wnbD1 LEU 458 HB3 -0.19 0.04 0.03 -0.04 1.64 1.49 1wnbD1 LEU 458 HG 0.01 -0.07 0.07 -0.04 1.64 1.61 1wnbD1 LEU 458 HD13 -0.09 0.01 0.05 -0.04 0.93 0.86 1wnbD1 LEU 458 HD23 -0.07 0.01 0.01 -0.04 0.89 0.80 1wnbD1 TYR 459 H -0.10 0.09 -0.34 -0.55 8.29 7.39 1wnbD1 TYR 459 HA 0.07 0.06 0.37 -0.75 4.56 4.30 1wnbD1 TYR 459 HB2 0.03 0.07 0.00 -0.04 3.06 3.12 1wnbD1 TYR 459 HB3 0.03 0.02 -0.02 -0.04 2.98 2.97 1wnbD1 TYR 459 HD2 0.00 0.04 -0.00 -0.04 7.15 7.15 1wnbD1 TYR 459 HE2 -0.01 0.01 0.00 -0.04 6.85 6.81 1wnbD1 GLY 460 H 0.25 0.36 -0.36 -0.55 8.43 8.14 1wnbD1 GLY 460 HA2 0.26 0.11 0.29 -0.51 4.01 4.16 1wnbD1 GLY 460 HA3 0.31 0.04 0.00 -0.51 4.01 3.85 1wnbD1 LEU 461 H 0.36 0.23 -0.40 -0.55 8.37 8.01 1wnbD1 LEU 461 HA 0.15 0.11 0.52 -0.75 4.35 4.37 1wnbD1 LEU 461 HB2 0.42 -0.10 -0.04 -0.04 1.64 1.88 1wnbD1 LEU 461 HB3 0.19 0.10 0.06 -0.04 1.64 1.95 1wnbD1 LEU 461 HG 0.09 0.05 -0.26 -0.04 1.64 1.48 1wnbD1 LEU 461 HD13 0.08 0.03 -0.13 -0.04 0.93 0.87 1wnbD1 LEU 461 HD23 0.08 -0.03 -0.30 -0.04 0.89 0.61 1wnbD1 GLU 462 H 0.15 0.42 -0.05 -0.55 8.60 8.58 1wnbD1 GLU 462 HA 0.09 0.06 0.30 -0.75 4.29 3.98 1wnbD1 GLU 462 HB2 0.16 0.04 0.13 -0.04 2.09 2.38 1wnbD1 GLU 462 HB3 0.09 -0.03 -0.01 -0.04 1.99 2.00 1wnbD1 GLU 462 HG2 0.05 0.01 0.01 -0.04 2.34 2.36 1wnbD1 GLU 462 HG3 0.05 0.15 0.06 -0.04 2.34 2.56 1wnbD1 ASP 463 H 0.15 0.38 -0.38 -0.55 8.40 8.01 1wnbD1 ASP 463 HA 0.02 -0.01 0.39 -0.75 4.63 4.28 1wnbD1 ASP 463 HB2 0.05 0.26 0.02 -0.04 2.71 3.00 1wnbD1 ASP 463 HB3 -0.10 -0.04 0.02 -0.04 2.70 2.54 1wnbD1 TYR 464 H 0.22 0.59 -0.51 -0.55 8.29 8.04 1wnbD1 TYR 464 HA -0.00 0.13 0.82 -0.75 4.56 4.76 1wnbD1 TYR 464 HB2 -0.02 0.17 0.05 -0.04 3.06 3.21 1wnbD1 TYR 464 HB3 -0.01 -0.09 0.16 -0.04 2.98 3.00 1wnbD1 TYR 464 HD2 -0.07 0.13 -0.05 -0.04 7.15 7.12 1wnbD1 TYR 464 HE2 -0.20 -0.02 -0.08 -0.04 6.85 6.51 1wnbD1 THR 465 H 0.07 0.38 -0.30 -0.55 8.28 7.88 1wnbD1 THR 465 HA 0.08 0.19 0.83 -0.75 4.39 4.74 1wnbD1 THR 465 HB 0.05 -0.01 -0.17 -0.04 4.32 4.16 1wnbD1 THR 465 HG23 0.08 0.03 -0.28 -0.04 1.22 1.01 1wnbD1 VAL 466 H 0.05 0.89 0.21 -0.55 8.24 8.84 1wnbD1 VAL 466 HA 0.02 0.11 0.83 -0.75 4.13 4.33 1wnbD1 VAL 466 HB 0.02 0.02 0.00 -0.04 2.12 2.13 1wnbD1 VAL 466 HG13 0.04 0.02 -0.07 -0.04 0.97 0.92 1wnbD1 VAL 466 HG23 0.02 0.01 -0.03 -0.04 0.95 0.91 1wnbD1 VAL 467 H 0.02 0.11 0.10 -0.55 8.24 7.91 1wnbD1 VAL 467 HA 0.02 0.37 0.87 -0.75 4.13 4.63 1wnbD1 VAL 467 HB 0.00 -0.06 0.12 -0.04 2.12 2.15 1wnbD1 VAL 467 HG13 0.00 -0.02 -0.13 -0.04 0.97 0.77 1wnbD1 VAL 467 HG23 0.01 0.02 -0.01 -0.04 0.95 0.93 1wnbD1 ARG 468 H 0.03 0.46 0.30 -0.55 8.46 8.70 1wnbD1 ARG 468 HA 0.04 0.13 0.85 -0.75 4.34 4.61 1wnbD1 ARG 468 HB2 0.03 -0.10 0.03 -0.04 1.90 1.81 1wnbD1 ARG 468 HB3 0.03 0.01 -0.04 -0.04 1.80 1.76 1wnbD1 ARG 468 HG2 0.03 0.08 -0.22 -0.04 1.67 1.51 1wnbD1 ARG 468 HG3 0.03 0.10 -0.44 -0.04 1.67 1.32 1wnbD1 ARG 468 HD2 0.03 0.08 -0.07 -0.04 3.22 3.22 1wnbD1 ARG 468 HD3 0.03 -0.02 -0.06 -0.04 3.22 3.12 1wnbD1 HIS 469 H 0.12 0.20 0.15 -0.55 8.41 8.33 1wnbD1 HIS 469 HA -0.01 0.29 0.94 -0.75 4.63 5.10 1wnbD1 HIS 469 HB2 -0.03 0.01 0.03 -0.04 3.26 3.23 1wnbD1 HIS 469 HB3 -0.02 -0.01 0.19 -0.04 3.20 3.32 1wnbD1 HIS 469 HD2 -0.01 0.14 -0.05 -0.04 6.97 7.01 1wnbD1 HIS 469 HE1 -0.03 -0.02 -0.07 -0.04 7.75 7.58 1wnbD1 VAL 470 H 0.07 0.59 0.26 -0.55 8.24 8.60 1wnbD1 VAL 470 HA -0.11 0.14 0.85 -0.75 4.13 4.25 1wnbD1 VAL 470 HB 0.01 -0.05 0.16 -0.04 2.12 2.20 1wnbD1 VAL 470 HG13 -0.01 -0.00 -0.12 -0.04 0.97 0.80 1wnbD1 VAL 470 HG23 0.00 0.02 -0.12 -0.04 0.95 0.81 1wnbD1 MET 471 H -0.20 0.23 0.08 -0.55 8.47 8.03 1wnbD1 MET 471 HA 0.00 0.28 1.06 -0.75 4.52 5.11 1wnbD1 MET 471 HB2 -0.46 -0.01 -0.09 -0.04 2.15 1.55 1wnbD1 MET 471 HB3 -0.13 -0.00 0.08 -0.04 2.03 1.93 1wnbD1 MET 471 HG2 0.12 0.02 -0.35 -0.04 2.63 2.38 1wnbD1 MET 471 HG3 0.13 -0.02 -0.20 -0.04 2.56 2.44 1wnbD1 MET 471 HE3 0.17 -0.00 -0.08 -0.04 2.10 2.14 1wnbD1 VAL 472 H 0.07 0.72 0.23 -0.55 8.24 8.72 1wnbD1 VAL 472 HA 0.04 0.17 0.91 -0.75 4.13 4.49 1wnbD1 VAL 472 HB 0.08 -0.05 0.17 -0.04 2.12 2.29 1wnbD1 VAL 472 HG13 0.05 0.01 -0.12 -0.04 0.97 0.87 1wnbD1 VAL 472 HG23 0.03 0.02 -0.11 -0.04 0.95 0.84 1wnbD1 LYS 473 H 0.03 0.15 0.17 -0.55 8.42 8.21 1wnbD1 LYS 473 HA -0.30 0.14 0.77 -0.75 4.32 4.18 1wnbD1 LYS 473 HB2 0.00 -0.03 0.10 -0.04 1.87 1.90 1wnbD1 LYS 473 HB3 -0.03 -0.04 0.14 -0.04 1.79 1.82 1wnbD1 LYS 473 HG2 -0.14 0.25 -0.09 -0.04 1.46 1.44 1wnbD1 LYS 473 HG3 -0.57 0.04 0.10 -0.04 1.46 0.98 1wnbD1 LYS 473 HD2 0.05 -0.04 0.01 -0.04 1.69 1.67 1wnbD1 LYS 473 HD3 -0.02 -0.03 -0.00 -0.04 1.68 1.58 1wnbD1 LYS 473 HE2 -0.07 0.05 0.00 -0.04 2.99 2.93 1wnbD1 LYS 473 HE3 -0.03 -0.00 -0.00 -0.04 2.99 2.91 1wnbD1 HIS 474 H -0.23 0.77 0.32 -0.55 8.41 8.72 1wnbD1 HIS 474 HA -0.06 0.12 0.43 -0.75 4.63 4.37 1wnbD1 HIS 474 HB2 -0.10 0.05 0.17 -0.04 3.26 3.34 1wnbD1 HIS 474 HB3 -0.05 -0.03 0.08 -0.04 3.20 3.15 1wnbD1 HIS 474 HD2 -0.04 0.09 -0.29 -0.04 6.97 6.69 1wnbD1 HIS 474 HE1 -0.01 -0.02 -0.08 -0.04 7.75 7.60