============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. HIS 8 0.900 17.379 -13.773 -19.122 -99.200 -91.000 HIS 12 0.900 5.409 -8.651 -19.425 -99.200 -91.000 PHE 15 1.000 3.934 -14.234 -31.360 -99.200 -91.000 PHE 17 1.000 7.691 -16.118 -36.437 -99.200 -91.000 TYR 20 0.840 15.321 -22.499 -38.957 -99.200 -91.000 TRP 33 1.040 8.847 -14.931 -41.124 -99.200 -91.000 TRP6 33 1.020 10.794 -14.741 -39.776 -99.200 -91.000 TRP 46 1.040 12.410 -16.352 -24.653 -99.200 -91.000 TRP6 46 1.020 14.764 -16.038 -24.752 -99.200 -91.000 HIS 53 0.900 14.718 -16.734 -31.606 -99.200 -91.000 TRP 54 1.040 15.899 -11.384 -25.670 -99.200 -91.000 TRP6 54 1.020 13.994 -10.882 -24.361 -99.200 -91.000 TYR 66 0.840 20.363 -6.337 -38.330 -99.200 -91.000 TYR 69 0.840 30.207 -1.345 -34.205 -99.200 -91.000 HIS 71 0.900 25.176 -2.038 -25.801 -99.200 -91.000 PHE 72 1.000 21.381 -5.161 -29.582 -99.200 -91.000 TRP 78 1.040 22.665 -19.413 -39.895 -99.200 -91.000 TRP6 78 1.020 22.891 -17.530 -41.288 -99.200 -91.000 PHE 87 1.000 27.170 -17.313 -40.419 -99.200 -91.000 PHE 89 1.000 29.808 -19.479 -44.023 -99.200 -91.000 PHE 102 1.000 39.543 -10.513 -42.541 -99.200 -91.000 PHE 141 1.000 10.511 -17.730 -62.396 -99.200 -91.000 TYR 145 0.840 14.836 -16.315 -65.385 -99.200 -91.000 PHE 149 1.000 19.158 -14.113 -64.732 -99.200 -91.000 PHE 154 1.000 28.831 -17.274 -56.331 -99.200 -91.000 HIS 167 0.900 28.278 -31.578 -52.589 -99.200 -91.000 TYR 170 0.840 21.801 -31.675 -49.436 -99.200 -91.000 PHE 184 1.000 25.798 -22.769 -40.245 -99.200 -91.000 TYR 192 0.840 34.334 -23.214 -43.951 -99.200 -91.000 TYR 194 0.840 33.070 -26.834 -54.517 -99.200 -91.000 PHE 247 1.000 12.986 -9.956 -54.655 -99.200 -91.000 PHE 250 1.000 9.306 -15.542 -51.366 -99.200 -91.000 PHE 254 1.000 2.410 -8.613 -56.954 -99.200 -91.000 HIS 261 0.900 0.650 -4.458 -58.777 -99.200 -91.000 PHE 283 1.000 5.763 -10.270 -52.916 -99.200 -91.000 TYR 296 0.840 21.826 -2.066 -24.559 -99.200 -91.000 PHE 298 1.000 17.298 -2.488 -28.309 -99.200 -91.000 HIS 299 0.900 13.672 0.511 -28.071 -99.200 -91.000 HIS 328 0.900 -1.997 -1.899 -52.570 -99.200 -91.000 PHE 331 1.000 4.958 -2.910 -59.520 -99.200 -91.000 HIS 338 0.900 14.374 -2.024 -48.963 -99.200 -91.000 PHE 341 1.000 19.287 -5.733 -51.589 -99.200 -91.000 HIS 343 0.900 19.774 0.249 -40.918 -99.200 -91.000 HIS 346 0.900 28.538 -7.550 -40.514 -99.200 -91.000 HIS 352 0.900 25.381 -1.638 -55.382 -99.200 -91.000 TRP 365 1.040 8.398 -13.871 -67.658 -99.200 -91.000 TRP6 365 1.020 9.228 -16.060 -67.324 -99.200 -91.000 PHE 372 1.000 4.078 -14.250 -66.001 -99.200 -91.000 HIS 382 0.900 5.176 -18.215 -50.169 -99.200 -91.000 TRP 397 1.040 3.863 -18.839 -71.834 -99.200 -91.000 TRP6 397 1.020 5.423 -19.709 -70.279 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mpwA1 ASN 10 HA -0.02 -0.04 0.20 -0.75 4.76 4.14 1mpwA1 ASN 10 HB2 -0.03 -0.00 -0.02 -0.04 2.88 2.79 1mpwA1 ASN 10 HB3 -0.02 0.00 0.05 -0.04 2.79 2.77 1mpwA1 ASN 10 HD21 -0.01 0.05 0.04 -0.04 7.03 7.06 1mpwA1 ASN 10 HD22 -0.02 0.01 0.04 -0.04 7.74 7.73 1mpwA1 LEU 11 H -0.02 0.17 0.08 -0.55 8.37 8.06 1mpwA1 LEU 11 HA -0.02 0.15 0.81 -0.75 4.35 4.54 1mpwA1 LEU 11 HB2 -0.02 -0.03 0.05 -0.04 1.64 1.60 1mpwA1 LEU 11 HB3 -0.01 0.08 -0.11 -0.04 1.64 1.57 1mpwA1 LEU 11 HG -0.05 -0.10 -0.09 -0.04 1.64 1.35 1mpwA1 LEU 11 HD13 -0.06 0.02 -0.32 -0.04 0.93 0.53 1mpwA1 LEU 11 HD23 -0.05 0.00 -0.04 -0.04 0.89 0.77 1mpwA1 ALA 12 H 0.02 0.58 0.23 -0.55 8.40 8.68 1mpwA1 ALA 12 HA 0.03 0.11 0.53 -0.75 4.34 4.26 1mpwA1 ALA 12 HB3 0.08 -0.01 -0.04 -0.04 1.41 1.39 1mpwA1 PRO 13 HA -0.00 -0.03 0.45 -0.51 4.44 4.35 1mpwA1 PRO 13 HB2 -0.02 0.06 -0.04 -0.04 2.28 2.24 1mpwA1 PRO 13 HB3 -0.00 -0.00 0.10 -0.04 2.02 2.07 1mpwA1 PRO 13 HG2 0.01 0.03 0.07 -0.04 2.03 2.11 1mpwA1 PRO 13 HG3 0.01 0.01 0.07 -0.04 2.03 2.07 1mpwA1 PRO 13 HD2 0.03 0.06 0.20 -0.04 3.68 3.93 1mpwA1 PRO 13 HD3 0.01 0.14 0.19 -0.04 3.65 3.95 1mpwA1 LEU 14 H -0.04 0.04 0.16 -0.55 8.37 7.98 1mpwA1 LEU 14 HA -0.16 0.08 0.37 -0.75 4.35 3.89 1mpwA1 LEU 14 HB2 -0.08 -0.04 0.11 -0.04 1.64 1.59 1mpwA1 LEU 14 HB3 -0.12 -0.07 0.11 -0.04 1.64 1.52 1mpwA1 LEU 14 HG -0.38 0.29 -0.25 -0.04 1.64 1.26 1mpwA1 LEU 14 HD13 -0.48 -0.02 -0.08 -0.04 0.93 0.30 1mpwA1 LEU 14 HD23 -0.14 0.01 -0.08 -0.04 0.89 0.63 1mpwA1 PRO 15 HA -0.15 0.11 0.40 -0.51 4.44 4.28 1mpwA1 PRO 15 HB2 -0.84 -0.12 0.01 -0.04 2.28 1.29 1mpwA1 PRO 15 HB3 -0.13 0.02 0.10 -0.04 2.02 1.97 1mpwA1 PRO 15 HG2 -0.70 0.02 0.04 -0.04 2.03 1.35 1mpwA1 PRO 15 HG3 -0.13 0.13 0.09 -0.04 2.03 2.08 1mpwA1 PRO 15 HD2 -1.33 0.01 0.13 -0.04 3.68 2.45 1mpwA1 PRO 15 HD3 -0.27 0.20 0.18 -0.04 3.65 3.73 1mpwA1 PRO 16 HA -0.09 0.11 0.40 -0.51 4.44 4.35 1mpwA1 PRO 16 HB2 0.02 -0.02 0.02 -0.04 2.28 2.27 1mpwA1 PRO 16 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 1mpwA1 PRO 16 HG2 -0.00 0.02 0.08 -0.04 2.03 2.09 1mpwA1 PRO 16 HG3 -0.03 0.07 0.10 -0.04 2.03 2.12 1mpwA1 PRO 16 HD2 0.01 0.06 0.19 -0.04 3.68 3.90 1mpwA1 PRO 16 HD3 -0.06 0.19 0.21 -0.04 3.65 3.95 1mpwA1 HIS 17 H -0.01 0.06 -0.29 -0.55 8.41 7.63 1mpwA1 HIS 17 HA -0.03 0.11 0.49 -0.75 4.63 4.45 1mpwA1 HIS 17 HB2 0.02 -0.00 0.06 -0.04 3.26 3.30 1mpwA1 HIS 17 HB3 -0.02 -0.05 0.01 -0.04 3.20 3.10 1mpwA1 HIS 17 HD2 0.20 0.18 -0.14 -0.04 6.97 7.17 1mpwA1 HIS 17 HE1 -0.12 0.05 -0.04 -0.04 7.75 7.59 1mpwA1 VAL 18 H -0.59 0.43 -0.45 -0.55 8.24 7.09 1mpwA1 VAL 18 HA -0.18 0.18 0.76 -0.75 4.13 4.14 1mpwA1 VAL 18 HB -0.92 0.06 0.01 -0.04 2.12 1.23 1mpwA1 VAL 18 HG13 -0.93 0.01 -0.17 -0.04 0.97 -0.17 1mpwA1 VAL 18 HG23 -1.84 -0.03 -0.10 -0.04 0.95 -1.05 1mpwA1 PRO 19 HA -0.03 0.03 0.45 -0.51 4.44 4.37 1mpwA1 PRO 19 HB2 -0.33 -0.04 0.11 -0.04 2.28 1.98 1mpwA1 PRO 19 HB3 -0.01 -0.01 0.09 -0.04 2.02 2.05 1mpwA1 PRO 19 HG2 0.09 0.04 0.11 -0.04 2.03 2.23 1mpwA1 PRO 19 HG3 0.08 0.06 0.07 -0.04 2.03 2.20 1mpwA1 PRO 19 HD2 0.26 0.07 0.20 -0.04 3.68 4.16 1mpwA1 PRO 19 HD3 0.12 0.45 0.32 -0.04 3.65 4.49 1mpwA1 GLU 20 H -0.01 0.16 0.21 -0.55 8.60 8.41 1mpwA1 GLU 20 HA -0.05 0.12 0.42 -0.75 4.29 4.02 1mpwA1 GLU 20 HB2 0.05 -0.05 0.15 -0.04 2.09 2.19 1mpwA1 GLU 20 HB3 0.02 0.02 0.04 -0.04 1.99 2.04 1mpwA1 GLU 20 HG2 -0.00 -0.01 0.06 -0.04 2.34 2.34 1mpwA1 GLU 20 HG3 -0.03 0.03 0.09 -0.04 2.34 2.39 1mpwA1 HIS 21 H 0.11 0.04 -0.18 -0.55 8.41 7.84 1mpwA1 HIS 21 HA 0.04 0.14 0.51 -0.75 4.63 4.56 1mpwA1 HIS 21 HB2 0.03 0.06 0.15 -0.04 3.26 3.46 1mpwA1 HIS 21 HB3 0.02 -0.05 0.10 -0.04 3.20 3.23 1mpwA1 HIS 21 HD2 0.04 0.04 -0.11 -0.04 6.97 6.90 1mpwA1 HIS 21 HE1 0.03 -0.00 0.02 -0.04 7.75 7.76 1mpwA1 LEU 22 H -0.29 0.42 -0.41 -0.55 8.37 7.55 1mpwA1 LEU 22 HA 0.01 0.22 0.90 -0.75 4.35 4.73 1mpwA1 LEU 22 HB2 0.03 0.09 0.05 -0.04 1.64 1.78 1mpwA1 LEU 22 HB3 0.22 -0.04 0.16 -0.04 1.64 1.94 1mpwA1 LEU 22 HG -0.61 -0.14 -0.06 -0.04 1.64 0.79 1mpwA1 LEU 22 HD13 0.16 0.02 0.01 -0.04 0.93 1.08 1mpwA1 LEU 22 HD23 0.07 0.07 -0.00 -0.04 0.89 0.98 1mpwA1 VAL 23 H 0.01 0.27 -0.16 -0.55 8.24 7.80 1mpwA1 VAL 23 HA 0.16 0.18 0.64 -0.75 4.13 4.35 1mpwA1 VAL 23 HB 0.04 0.12 0.18 -0.04 2.12 2.42 1mpwA1 VAL 23 HG13 0.05 -0.04 -0.07 -0.04 0.97 0.87 1mpwA1 VAL 23 HG23 0.04 0.00 0.02 -0.04 0.95 0.97 1mpwA1 PHE 24 H 0.13 0.64 0.17 -0.55 8.34 8.73 1mpwA1 PHE 24 HA 0.00 0.04 0.49 -0.75 4.62 4.41 1mpwA1 PHE 24 HB2 0.01 0.19 -0.09 -0.04 3.15 3.23 1mpwA1 PHE 24 HB3 -0.01 -0.04 0.07 -0.04 3.06 3.04 1mpwA1 PHE 24 HD2 -0.00 -0.02 -0.04 -0.04 7.28 7.18 1mpwA1 PHE 24 HE2 0.07 -0.03 -0.09 -0.04 7.38 7.28 1mpwA1 PHE 24 HZ 0.05 -0.02 -0.17 -0.04 7.32 7.13 1mpwA1 ASP 25 H -0.26 0.19 0.06 -0.55 8.40 7.84 1mpwA1 ASP 25 HA -0.15 -0.03 0.65 -0.75 4.63 4.34 1mpwA1 ASP 25 HB2 -0.20 0.05 0.20 -0.04 2.71 2.72 1mpwA1 ASP 25 HB3 -0.15 0.01 0.09 -0.04 2.70 2.60 1mpwA1 PHE 26 H 0.07 0.50 0.28 -0.55 8.34 8.63 1mpwA1 PHE 26 HA -0.23 0.04 0.57 -0.75 4.62 4.25 1mpwA1 PHE 26 HB2 0.30 0.06 0.00 -0.04 3.15 3.47 1mpwA1 PHE 26 HB3 -0.09 0.02 0.07 -0.04 3.06 3.01 1mpwA1 PHE 26 HD2 -0.17 -0.03 -0.16 -0.04 7.28 6.88 1mpwA1 PHE 26 HE2 -1.27 0.14 -0.09 -0.04 7.38 6.11 1mpwA1 PHE 26 HZ -2.25 -0.00 -0.15 -0.04 7.32 4.88 1mpwA1 ASP 27 H -0.83 0.17 0.07 -0.55 8.40 7.26 1mpwA1 ASP 27 HA -0.24 0.14 0.80 -0.75 4.63 4.57 1mpwA1 ASP 27 HB2 -0.23 0.07 -0.03 -0.04 2.71 2.47 1mpwA1 ASP 27 HB3 -0.36 0.12 -0.02 -0.04 2.70 2.40 1mpwA1 MET 28 H -0.21 0.23 -0.08 -0.55 8.47 7.86 1mpwA1 MET 28 HA -0.68 0.09 0.25 -0.75 4.52 3.42 1mpwA1 MET 28 HB2 -0.04 0.11 -0.02 -0.04 2.15 2.15 1mpwA1 MET 28 HB3 -0.08 0.01 -0.03 -0.04 2.03 1.89 1mpwA1 MET 28 HG2 -0.17 -0.07 -0.06 -0.04 2.63 2.29 1mpwA1 MET 28 HG3 -1.01 0.05 -0.25 -0.04 2.56 1.31 1mpwA1 MET 28 HE3 -0.39 0.06 -0.14 -0.04 2.10 1.59 1mpwA1 TYR 29 H -0.08 -0.01 -0.41 -0.55 8.29 7.24 1mpwA1 TYR 29 HA 0.02 0.42 0.77 -0.75 4.56 5.02 1mpwA1 TYR 29 HB2 -0.04 -0.09 -0.00 -0.04 3.06 2.89 1mpwA1 TYR 29 HB3 -0.01 0.09 0.16 -0.04 2.98 3.18 1mpwA1 TYR 29 HD2 -0.00 0.03 0.06 -0.04 7.15 7.19 1mpwA1 TYR 29 HE2 -0.03 0.07 -0.04 -0.04 6.85 6.81 1mpwA1 ASN 30 H -0.20 0.29 -0.49 -0.55 8.53 7.59 1mpwA1 ASN 30 HA -0.03 0.09 0.48 -0.75 4.76 4.55 1mpwA1 ASN 30 HB2 0.00 0.19 -0.11 -0.04 2.88 2.93 1mpwA1 ASN 30 HB3 -0.06 -0.12 -0.07 -0.04 2.79 2.50 1mpwA1 ASN 30 HD21 -0.03 -0.04 -0.05 -0.04 7.03 6.87 1mpwA1 ASN 30 HD22 -0.02 0.06 0.01 -0.04 7.74 7.75 1mpwA1 PRO 31 HA -0.56 -0.02 0.63 -0.51 4.44 3.98 1mpwA1 PRO 31 HB2 -0.24 -0.06 -0.09 -0.04 2.28 1.84 1mpwA1 PRO 31 HB3 -1.07 0.10 -0.01 -0.04 2.02 1.00 1mpwA1 PRO 31 HG2 -0.02 -0.08 -0.02 -0.04 2.03 1.86 1mpwA1 PRO 31 HG3 -0.07 0.09 -0.06 -0.04 2.03 1.95 1mpwA1 PRO 31 HD2 -0.04 0.09 -0.00 -0.04 3.68 3.69 1mpwA1 PRO 31 HD3 -0.26 0.22 -0.10 -0.04 3.65 3.47 1mpwA1 SER 32 H -0.24 0.13 0.22 -0.55 8.46 8.02 1mpwA1 SER 32 HA -0.09 0.11 0.38 -0.75 4.49 4.14 1mpwA1 SER 32 HB2 -0.07 -0.03 0.15 -0.04 3.95 3.96 1mpwA1 SER 32 HB3 -0.04 0.03 -0.08 -0.04 3.93 3.80 1mpwA1 ASN 33 H -0.01 0.11 -0.24 -0.55 8.53 7.85 1mpwA1 ASN 33 HA 0.02 0.17 0.63 -0.75 4.76 4.83 1mpwA1 ASN 33 HB2 0.06 0.01 0.05 -0.04 2.88 2.96 1mpwA1 ASN 33 HB3 0.08 -0.00 -0.02 -0.04 2.79 2.81 1mpwA1 ASN 33 HD21 0.05 0.02 -0.09 -0.04 7.03 6.97 1mpwA1 ASN 33 HD22 0.08 0.12 -0.32 -0.04 7.74 7.58 1mpwA1 LEU 34 H -0.00 0.61 -0.48 -0.55 8.37 7.95 1mpwA1 LEU 34 HA 0.10 -0.05 0.08 -0.75 4.35 3.73 1mpwA1 LEU 34 HB2 0.02 0.20 0.04 -0.04 1.64 1.87 1mpwA1 LEU 34 HB3 0.03 -0.01 0.00 -0.04 1.64 1.62 1mpwA1 LEU 34 HG 0.08 -0.01 -0.12 -0.04 1.64 1.55 1mpwA1 LEU 34 HD13 0.19 -0.04 -0.21 -0.04 0.93 0.83 1mpwA1 LEU 34 HD23 0.06 0.04 0.02 -0.04 0.89 0.97 1mpwA1 SER 35 H 0.02 0.15 -0.26 -0.55 8.46 7.81 1mpwA1 SER 35 HA -0.01 0.08 0.42 -0.75 4.49 4.22 1mpwA1 SER 35 HB2 0.00 -0.00 0.09 -0.04 3.95 4.00 1mpwA1 SER 35 HB3 0.01 -0.02 0.04 -0.04 3.93 3.91 1mpwA1 ALA 36 H 0.03 0.40 -0.20 -0.55 8.40 8.09 1mpwA1 ALA 36 HA 0.02 0.07 0.53 -0.75 4.34 4.20 1mpwA1 ALA 36 HB3 0.05 -0.01 0.05 -0.04 1.41 1.45 1mpwA1 GLY 37 H 0.06 0.40 -0.44 -0.55 8.43 7.90 1mpwA1 GLY 37 HA2 -0.00 0.02 0.31 -0.51 4.01 3.83 1mpwA1 GLY 37 HA3 0.15 0.20 0.91 -0.51 4.01 4.76 1mpwA1 VAL 38 H 0.87 0.19 0.10 -0.55 8.24 8.84 1mpwA1 VAL 38 HA 0.33 0.03 0.22 -0.75 4.13 3.96 1mpwA1 VAL 38 HB 0.40 0.00 0.02 -0.04 2.12 2.50 1mpwA1 VAL 38 HG13 0.11 0.03 -0.03 -0.04 0.97 1.04 1mpwA1 VAL 38 HG23 0.38 0.01 -0.09 -0.04 0.95 1.21 1mpwA1 GLN 39 H 0.14 0.14 -0.13 -0.55 8.47 8.07 1mpwA1 GLN 39 HA -0.02 0.09 0.34 -0.75 4.36 4.01 1mpwA1 GLN 39 HB2 -0.02 -0.05 0.07 -0.04 2.15 2.11 1mpwA1 GLN 39 HB3 -0.10 0.06 -0.02 -0.04 2.02 1.92 1mpwA1 GLN 39 HG2 -0.26 0.34 0.15 -0.04 2.40 2.58 1mpwA1 GLN 39 HG3 -0.25 0.03 0.02 -0.04 2.39 2.16 1mpwA1 GLN 39 HE21 -1.43 -0.09 -0.10 -0.04 6.97 5.30 1mpwA1 GLN 39 HE22 -0.48 0.36 -0.29 -0.04 7.69 7.23 1mpwA1 GLU 40 H 0.14 0.10 -0.39 -0.55 8.60 7.90 1mpwA1 GLU 40 HA 0.08 0.04 0.34 -0.75 4.29 3.99 1mpwA1 GLU 40 HB2 0.11 0.17 -0.22 -0.04 2.09 2.11 1mpwA1 GLU 40 HB3 0.08 -0.07 -0.12 -0.04 1.99 1.83 1mpwA1 GLU 40 HG2 0.06 0.02 -0.01 -0.04 2.34 2.37 1mpwA1 GLU 40 HG3 0.05 -0.04 -0.02 -0.04 2.34 2.29 1mpwA1 ALA 41 H 0.22 0.65 -0.24 -0.55 8.40 8.48 1mpwA1 ALA 41 HA 0.14 -0.04 0.31 -0.75 4.34 4.00 1mpwA1 ALA 41 HB3 0.16 -0.00 -0.27 -0.04 1.41 1.26 1mpwA1 TRP 42 H 0.53 0.53 -0.27 -0.55 7.97 8.21 1mpwA1 TRP 42 HA 0.16 0.03 0.56 -0.75 4.62 4.61 1mpwA1 TRP 42 HB2 -0.00 0.16 0.06 -0.04 3.23 3.41 1mpwA1 TRP 42 HB3 -0.10 -0.04 -0.05 -0.04 3.23 2.99 1mpwA1 TRP 42 HD1 0.13 0.31 -0.01 -0.04 7.22 7.60 1mpwA1 TRP 42 HE1 0.08 -0.04 -0.03 -0.04 10.20 10.17 1mpwA1 TRP 42 HE3 -0.22 -0.01 -0.05 -0.04 7.59 7.27 1mpwA1 TRP 42 HZ2 -0.03 0.17 0.02 -0.04 7.44 7.55 1mpwA1 TRP 42 HZ3 -0.07 -0.01 -0.06 -0.04 7.13 6.95 1mpwA1 TRP 42 HH2 -0.04 0.04 -0.04 -0.04 7.19 7.10 1mpwA1 ALA 43 H 0.20 0.47 -0.19 -0.55 8.40 8.32 1mpwA1 ALA 43 HA 0.03 0.04 0.35 -0.75 4.34 4.00 1mpwA1 ALA 43 HB3 0.04 0.05 0.07 -0.04 1.41 1.52 1mpwA1 VAL 44 H 0.12 0.30 -0.62 -0.55 8.24 7.49 1mpwA1 VAL 44 HA 0.05 0.00 0.40 -0.75 4.13 3.83 1mpwA1 VAL 44 HB 0.17 -0.08 0.04 -0.04 2.12 2.20 1mpwA1 VAL 44 HG13 0.12 -0.00 0.05 -0.04 0.97 1.09 1mpwA1 VAL 44 HG23 0.26 0.01 -0.12 -0.04 0.95 1.06 1mpwA1 LEU 45 H -0.08 0.59 -0.40 -0.55 8.37 7.94 1mpwA1 LEU 45 HA -0.48 0.02 0.47 -0.75 4.35 3.61 1mpwA1 LEU 45 HB2 -0.23 0.23 0.07 -0.04 1.64 1.67 1mpwA1 LEU 45 HB3 -0.32 -0.04 0.04 -0.04 1.64 1.29 1mpwA1 LEU 45 HG -0.50 -0.07 -0.01 -0.04 1.64 1.02 1mpwA1 LEU 45 HD13 -0.93 0.01 -0.02 -0.04 0.93 -0.05 1mpwA1 LEU 45 HD23 -0.56 -0.02 -0.03 -0.04 0.89 0.23 1mpwA1 GLN 46 H -0.07 0.65 -0.43 -0.55 8.47 8.07 1mpwA1 GLN 46 HA -0.10 0.22 0.85 -0.75 4.36 4.58 1mpwA1 GLN 46 HB2 -0.04 0.10 0.11 -0.04 2.15 2.28 1mpwA1 GLN 46 HB3 -0.05 -0.15 0.19 -0.04 2.02 1.96 1mpwA1 GLN 46 HG2 -0.07 -0.04 0.00 -0.04 2.40 2.25 1mpwA1 GLN 46 HG3 -0.08 0.00 -0.24 -0.04 2.39 2.03 1mpwA1 GLN 46 HE21 -0.06 0.20 -0.02 -0.04 6.97 7.05 1mpwA1 GLN 46 HE22 -0.06 0.17 0.11 -0.04 7.69 7.87 1mpwA1 GLU 47 H -0.08 0.31 -0.31 -0.55 8.60 7.98 1mpwA1 GLU 47 HA -0.02 0.04 0.55 -0.75 4.29 4.10 1mpwA1 GLU 47 HB2 -0.01 0.22 0.16 -0.04 2.09 2.42 1mpwA1 GLU 47 HB3 0.00 -0.13 0.07 -0.04 1.99 1.89 1mpwA1 GLU 47 HG2 0.01 -0.06 0.06 -0.04 2.34 2.31 1mpwA1 GLU 47 HG3 0.00 0.08 0.02 -0.04 2.34 2.40 1mpwA1 SER 48 H -0.01 0.08 0.16 -0.55 8.46 8.14 1mpwA1 SER 48 HA -0.02 0.07 0.39 -0.75 4.49 4.17 1mpwA1 SER 48 HB2 -0.00 -0.06 0.09 -0.04 3.95 3.93 1mpwA1 SER 48 HB3 -0.01 0.02 -0.04 -0.04 3.93 3.87 1mpwA1 ASN 49 H -0.01 0.01 -0.27 -0.55 8.53 7.72 1mpwA1 ASN 49 HA -0.01 0.32 1.15 -0.75 4.76 5.46 1mpwA1 ASN 49 HB2 0.02 -0.02 0.04 -0.04 2.88 2.88 1mpwA1 ASN 49 HB3 0.02 0.01 0.15 -0.04 2.79 2.92 1mpwA1 ASN 49 HD21 0.00 -0.05 -0.11 -0.04 7.03 6.83 1mpwA1 ASN 49 HD22 0.00 0.07 -0.05 -0.04 7.74 7.73 1mpwA1 VAL 50 H -0.06 0.60 -0.15 -0.55 8.24 8.09 1mpwA1 VAL 50 HA -0.08 0.09 0.67 -0.75 4.13 4.05 1mpwA1 VAL 50 HB -0.19 0.12 0.00 -0.04 2.12 2.01 1mpwA1 VAL 50 HG13 -0.42 0.04 -0.02 -0.04 0.97 0.52 1mpwA1 VAL 50 HG23 -0.26 -0.05 -0.01 -0.04 0.95 0.59 1mpwA1 PRO 51 HA -0.04 0.07 0.48 -0.51 4.44 4.44 1mpwA1 PRO 51 HB2 0.01 -0.09 0.11 -0.04 2.28 2.27 1mpwA1 PRO 51 HB3 0.02 0.01 0.11 -0.04 2.02 2.13 1mpwA1 PRO 51 HG2 0.01 0.05 -0.04 -0.04 2.03 2.02 1mpwA1 PRO 51 HG3 0.06 0.07 0.12 -0.04 2.03 2.24 1mpwA1 PRO 51 HD2 -0.04 0.07 0.25 -0.04 3.68 3.93 1mpwA1 PRO 51 HD3 0.02 0.25 0.17 -0.04 3.65 4.04 1mpwA1 ASP 52 H -0.06 0.11 0.15 -0.55 8.40 8.05 1mpwA1 ASP 52 HA -0.10 0.08 0.46 -0.75 4.63 4.31 1mpwA1 ASP 52 HB2 -0.14 0.06 0.12 -0.04 2.71 2.71 1mpwA1 ASP 52 HB3 -0.21 -0.10 0.07 -0.04 2.70 2.43 1mpwA1 LEU 53 H -0.03 0.18 -0.20 -0.55 8.37 7.77 1mpwA1 LEU 53 HA 0.04 0.29 0.91 -0.75 4.35 4.83 1mpwA1 LEU 53 HB2 -0.08 -0.08 -0.14 -0.04 1.64 1.30 1mpwA1 LEU 53 HB3 -0.04 -0.01 0.09 -0.04 1.64 1.65 1mpwA1 LEU 53 HG 0.06 0.05 -0.14 -0.04 1.64 1.56 1mpwA1 LEU 53 HD13 0.07 0.06 -0.11 -0.04 0.93 0.90 1mpwA1 LEU 53 HD23 -0.29 -0.02 -0.07 -0.04 0.89 0.46 1mpwA1 VAL 54 H 0.17 0.48 0.33 -0.55 8.24 8.67 1mpwA1 VAL 54 HA 0.25 0.23 0.94 -0.75 4.13 4.79 1mpwA1 VAL 54 HB 0.16 0.11 0.11 -0.04 2.12 2.46 1mpwA1 VAL 54 HG13 -0.07 -0.00 -0.15 -0.04 0.97 0.70 1mpwA1 VAL 54 HG23 0.00 -0.01 -0.09 -0.04 0.95 0.81 1mpwA1 TRP 55 H 0.24 0.61 0.17 -0.55 7.97 8.44 1mpwA1 TRP 55 HA -0.23 0.27 0.98 -0.75 4.62 4.89 1mpwA1 TRP 55 HB2 -1.01 -0.00 -0.15 -0.04 3.23 2.03 1mpwA1 TRP 55 HB3 -0.31 -0.03 -0.08 -0.04 3.23 2.77 1mpwA1 TRP 55 HD1 -0.24 -0.12 -0.40 -0.04 7.22 6.41 1mpwA1 TRP 55 HE1 -0.22 0.02 -0.21 -0.04 10.20 9.75 1mpwA1 TRP 55 HE3 -2.85 0.00 -0.18 -0.04 7.59 4.52 1mpwA1 TRP 55 HZ2 -0.17 0.12 -0.04 -0.04 7.44 7.31 1mpwA1 TRP 55 HZ3 -0.71 -0.03 -0.03 -0.04 7.13 6.32 1mpwA1 TRP 55 HH2 -0.12 0.06 -0.11 -0.04 7.19 6.97 1mpwA1 THR 56 H -0.95 0.70 0.31 -0.55 8.28 7.79 1mpwA1 THR 56 HA -0.19 0.09 0.89 -0.75 4.39 4.43 1mpwA1 THR 56 HB -0.20 0.08 0.26 -0.04 4.32 4.42 1mpwA1 THR 56 HG23 -0.94 0.07 0.11 -0.04 1.22 0.42 1mpwA1 ARG 57 H -0.11 0.14 0.11 -0.55 8.46 8.05 1mpwA1 ARG 57 HA 0.02 0.18 0.56 -0.75 4.34 4.34 1mpwA1 ARG 57 HB2 -0.01 -0.05 0.07 -0.04 1.90 1.87 1mpwA1 ARG 57 HB3 0.04 0.01 0.16 -0.04 1.80 1.97 1mpwA1 ARG 57 HG2 0.28 0.10 -0.07 -0.04 1.67 1.94 1mpwA1 ARG 57 HG3 0.20 -0.06 -0.05 -0.04 1.67 1.71 1mpwA1 ARG 57 HD2 0.04 0.19 -0.02 -0.04 3.22 3.38 1mpwA1 ARG 57 HD3 0.04 -0.04 0.01 -0.04 3.22 3.19 1mpwA1 CYS 58 H -0.23 0.04 -0.44 -0.55 8.50 7.32 1mpwA1 CYS 58 HA -0.07 0.19 0.65 -0.75 4.58 4.60 1mpwA1 CYS 58 HB2 -0.15 0.23 0.05 -0.04 2.97 3.05 1mpwA1 CYS 58 HB3 -0.08 -0.06 0.06 -0.04 2.97 2.84 1mpwA1 ASN 59 H -0.01 0.23 0.18 -0.55 8.53 8.39 1mpwA1 ASN 59 HA 0.04 0.05 0.36 -0.75 4.76 4.45 1mpwA1 ASN 59 HB2 0.13 0.19 -0.21 -0.04 2.88 2.95 1mpwA1 ASN 59 HB3 0.12 -0.03 0.16 -0.04 2.79 2.99 1mpwA1 ASN 59 HD21 0.20 0.01 -0.01 -0.04 7.03 7.19 1mpwA1 ASN 59 HD22 0.10 0.03 0.06 -0.04 7.74 7.89 1mpwA1 GLY 60 H 0.01 0.14 -0.38 -0.55 8.43 7.65 1mpwA1 GLY 60 HA2 0.05 -0.02 0.29 -0.51 4.01 3.81 1mpwA1 GLY 60 HA3 0.05 0.07 0.72 -0.51 4.01 4.35 1mpwA1 GLY 61 H -0.08 0.43 -0.47 -0.55 8.43 7.76 1mpwA1 GLY 61 HA2 -0.53 0.31 0.54 -0.51 4.01 3.81 1mpwA1 GLY 61 HA3 0.19 0.08 0.67 -0.51 4.01 4.44 1mpwA1 HIS 62 H -1.84 0.43 0.32 -0.55 8.41 6.77 1mpwA1 HIS 62 HA -1.11 0.05 0.56 -0.75 4.63 3.38 1mpwA1 HIS 62 HB2 -0.19 0.08 0.01 -0.04 3.26 3.11 1mpwA1 HIS 62 HB3 -0.27 0.09 -0.08 -0.04 3.20 2.90 1mpwA1 HIS 62 HD2 -0.22 0.06 -0.24 -0.04 6.97 6.52 1mpwA1 HIS 62 HE1 -0.06 -0.04 -0.08 -0.04 7.75 7.53 1mpwA1 TRP 63 H 0.11 0.62 0.41 -0.55 7.97 8.56 1mpwA1 TRP 63 HA 0.04 0.25 0.79 -0.75 4.62 4.94 1mpwA1 TRP 63 HB2 0.14 -0.03 0.16 -0.04 3.23 3.46 1mpwA1 TRP 63 HB3 0.14 -0.01 0.05 -0.04 3.23 3.38 1mpwA1 TRP 63 HD1 0.34 0.06 -0.15 -0.04 7.22 7.43 1mpwA1 TRP 63 HE1 0.40 -0.11 0.01 -0.04 10.20 10.46 1mpwA1 TRP 63 HE3 0.22 0.25 -0.23 -0.04 7.59 7.79 1mpwA1 TRP 63 HZ2 0.12 0.11 -0.04 -0.04 7.44 7.59 1mpwA1 TRP 63 HZ3 0.14 0.01 -0.25 -0.04 7.13 6.99 1mpwA1 TRP 63 HH2 0.01 -0.01 -0.03 -0.04 7.19 7.12 1mpwA1 ILE 64 H 0.32 0.55 0.35 -0.55 8.25 8.91 1mpwA1 ILE 64 HA 0.13 0.25 0.73 -0.75 4.18 4.53 1mpwA1 ILE 64 HB -0.00 -0.06 0.07 -0.04 1.89 1.86 1mpwA1 ILE 64 HG12 0.19 0.04 0.02 -0.04 1.49 1.70 1mpwA1 ILE 64 HG13 -0.10 0.02 -0.42 -0.04 1.21 0.67 1mpwA1 ILE 64 HG23 -0.03 0.01 -0.16 -0.04 0.93 0.70 1mpwA1 ILE 64 HD13 -0.03 -0.01 -0.06 -0.04 0.88 0.74 1mpwA1 ALA 65 H 0.02 0.55 0.19 -0.55 8.40 8.62 1mpwA1 ALA 65 HA -0.02 0.18 0.88 -0.75 4.34 4.63 1mpwA1 ALA 65 HB3 -0.06 -0.03 0.01 -0.04 1.41 1.29 1mpwA1 THR 66 H -0.07 0.61 0.20 -0.55 8.28 8.46 1mpwA1 THR 66 HA -0.08 0.12 0.51 -0.75 4.39 4.19 1mpwA1 THR 66 HB -0.14 0.03 -0.05 -0.04 4.32 4.12 1mpwA1 THR 66 HG23 -0.19 0.01 -0.12 -0.04 1.22 0.87 1mpwA1 ARG 67 H -0.10 0.14 -0.00 -0.55 8.46 7.95 1mpwA1 ARG 67 HA -0.08 0.30 0.98 -0.75 4.34 4.79 1mpwA1 ARG 67 HB2 -0.12 -0.11 0.09 -0.04 1.90 1.72 1mpwA1 ARG 67 HB3 -0.09 -0.07 0.06 -0.04 1.80 1.66 1mpwA1 ARG 67 HG2 -0.10 0.06 -0.25 -0.04 1.67 1.34 1mpwA1 ARG 67 HG3 -0.09 -0.02 -0.03 -0.04 1.67 1.49 1mpwA1 ARG 67 HD2 -0.07 -0.11 0.01 -0.04 3.22 3.01 1mpwA1 ARG 67 HD3 -0.07 0.10 -0.01 -0.04 3.22 3.20 1mpwA1 GLY 68 H -0.07 0.30 0.06 -0.55 8.43 8.18 1mpwA1 GLY 68 HA2 -0.06 0.06 0.28 -0.51 4.01 3.77 1mpwA1 GLY 68 HA3 -0.06 0.17 0.27 -0.51 4.01 3.88 1mpwA1 GLN 69 H -0.08 0.12 -0.25 -0.55 8.47 7.71 1mpwA1 GLN 69 HA -0.05 0.10 0.35 -0.75 4.36 4.00 1mpwA1 GLN 69 HB2 -0.06 0.05 0.06 -0.04 2.15 2.16 1mpwA1 GLN 69 HB3 -0.11 -0.03 0.02 -0.04 2.02 1.86 1mpwA1 GLN 69 HG2 -0.01 -0.02 -0.08 -0.04 2.40 2.25 1mpwA1 GLN 69 HG3 -0.01 0.04 0.00 -0.04 2.39 2.38 1mpwA1 GLN 69 HE21 0.10 0.01 -0.04 -0.04 6.97 7.00 1mpwA1 GLN 69 HE22 0.10 -0.02 -0.07 -0.04 7.69 7.66 1mpwA1 LEU 70 H -0.15 0.17 -0.20 -0.55 8.37 7.64 1mpwA1 LEU 70 HA -0.09 0.03 0.44 -0.75 4.35 3.98 1mpwA1 LEU 70 HB2 -0.17 0.05 0.12 -0.04 1.64 1.60 1mpwA1 LEU 70 HB3 -0.06 0.04 -0.09 -0.04 1.64 1.48 1mpwA1 LEU 70 HG -0.98 -0.02 -0.03 -0.04 1.64 0.57 1mpwA1 LEU 70 HD13 -0.69 -0.02 -0.05 -0.04 0.93 0.13 1mpwA1 LEU 70 HD23 -0.29 0.04 -0.08 -0.04 0.89 0.52 1mpwA1 ILE 71 H -0.07 0.48 -0.20 -0.55 8.25 7.91 1mpwA1 ILE 71 HA -0.12 0.05 0.28 -0.75 4.18 3.64 1mpwA1 ILE 71 HB -0.04 -0.05 -0.02 -0.04 1.89 1.74 1mpwA1 ILE 71 HG12 -0.04 -0.01 -0.19 -0.04 1.49 1.21 1mpwA1 ILE 71 HG13 -0.06 0.00 -0.27 -0.04 1.21 0.84 1mpwA1 ILE 71 HG23 0.12 0.01 -0.35 -0.04 0.93 0.67 1mpwA1 ILE 71 HD13 -0.04 0.03 -0.46 -0.04 0.88 0.37 1mpwA1 ARG 72 H -0.07 0.76 -0.15 -0.55 8.46 8.44 1mpwA1 ARG 72 HA -0.20 0.01 0.27 -0.75 4.34 3.67 1mpwA1 ARG 72 HB2 -0.12 0.07 0.11 -0.04 1.90 1.93 1mpwA1 ARG 72 HB3 -0.42 -0.06 -0.01 -0.04 1.80 1.27 1mpwA1 ARG 72 HG2 -0.56 -0.04 -0.06 -0.04 1.67 0.97 1mpwA1 ARG 72 HG3 -0.17 0.07 0.05 -0.04 1.67 1.57 1mpwA1 ARG 72 HD2 -0.11 -0.09 -0.17 -0.04 3.22 2.81 1mpwA1 ARG 72 HD3 -0.11 -0.02 -0.15 -0.04 3.22 2.91 1mpwA1 GLU 73 H 0.04 0.49 -0.19 -0.55 8.60 8.39 1mpwA1 GLU 73 HA 0.16 -0.02 0.33 -0.75 4.29 4.00 1mpwA1 GLU 73 HB2 0.17 0.06 0.12 -0.04 2.09 2.40 1mpwA1 GLU 73 HB3 0.31 0.06 0.15 -0.04 1.99 2.46 1mpwA1 GLU 73 HG2 0.47 0.01 -0.21 -0.04 2.34 2.56 1mpwA1 GLU 73 HG3 0.25 -0.04 0.00 -0.04 2.34 2.50 1mpwA1 ALA 74 H -0.01 0.68 -0.12 -0.55 8.40 8.40 1mpwA1 ALA 74 HA -0.45 -0.03 0.36 -0.75 4.34 3.46 1mpwA1 ALA 74 HB3 -0.89 0.02 0.02 -0.04 1.41 0.51 1mpwA1 TYR 75 H 0.01 0.46 -0.33 -0.55 8.29 7.87 1mpwA1 TYR 75 HA 0.10 0.07 0.36 -0.75 4.56 4.34 1mpwA1 TYR 75 HB2 0.15 0.07 0.05 -0.04 3.06 3.29 1mpwA1 TYR 75 HB3 0.20 0.19 -0.09 -0.04 2.98 3.24 1mpwA1 TYR 75 HD2 0.05 0.01 -0.05 -0.04 7.15 7.11 1mpwA1 TYR 75 HE2 -0.01 0.04 -0.07 -0.04 6.85 6.76 1mpwA1 GLU 76 H 0.26 0.47 -0.21 -0.55 8.60 8.57 1mpwA1 GLU 76 HA 0.24 -0.07 0.58 -0.75 4.29 4.29 1mpwA1 GLU 76 HB2 0.19 0.14 0.11 -0.04 2.09 2.49 1mpwA1 GLU 76 HB3 0.16 -0.10 0.05 -0.04 1.99 2.06 1mpwA1 GLU 76 HG2 0.20 -0.11 0.02 -0.04 2.34 2.41 1mpwA1 GLU 76 HG3 0.42 0.16 -0.01 -0.04 2.34 2.87 1mpwA1 ASP 77 H 0.21 0.48 -0.29 -0.55 8.40 8.24 1mpwA1 ASP 77 HA -0.03 0.05 0.77 -0.75 4.63 4.66 1mpwA1 ASP 77 HB2 0.20 0.03 0.06 -0.04 2.71 2.96 1mpwA1 ASP 77 HB3 0.41 0.12 0.21 -0.04 2.70 3.40 1mpwA1 TYR 78 H -0.04 0.30 -0.08 -0.55 8.29 7.92 1mpwA1 TYR 78 HA 0.13 0.40 0.35 -0.75 4.56 4.69 1mpwA1 TYR 78 HB2 0.10 -0.04 0.12 -0.04 3.06 3.20 1mpwA1 TYR 78 HB3 0.14 0.07 0.12 -0.04 2.98 3.27 1mpwA1 TYR 78 HD2 0.05 0.07 -0.06 -0.04 7.15 7.16 1mpwA1 TYR 78 HE2 0.02 0.01 -0.00 -0.04 6.85 6.83 1mpwA1 ARG 79 H -0.51 0.04 -0.25 -0.55 8.46 7.18 1mpwA1 ARG 79 HA -0.15 0.09 0.36 -0.75 4.34 3.89 1mpwA1 ARG 79 HB2 -0.45 -0.05 0.04 -0.04 1.90 1.40 1mpwA1 ARG 79 HB3 -0.58 0.03 -0.12 -0.04 1.80 1.09 1mpwA1 ARG 79 HG2 -0.25 -0.00 0.00 -0.04 1.67 1.38 1mpwA1 ARG 79 HG3 -0.18 0.04 0.03 -0.04 1.67 1.52 1mpwA1 ARG 79 HD2 -0.74 -0.03 0.02 -0.04 3.22 2.42 1mpwA1 ARG 79 HD3 -0.36 -0.00 0.02 -0.04 3.22 2.84 1mpwA1 HIS 80 H -0.33 0.17 -0.27 -0.55 8.41 7.43 1mpwA1 HIS 80 HA -0.42 0.11 0.87 -0.75 4.63 4.44 1mpwA1 HIS 80 HB2 -1.06 0.09 0.04 -0.04 3.26 2.28 1mpwA1 HIS 80 HB3 -1.26 -0.01 -0.06 -0.04 3.20 1.82 1mpwA1 HIS 80 HD2 -0.56 0.01 -0.10 -0.04 6.97 6.28 1mpwA1 HIS 80 HE1 -0.40 -0.01 -0.04 -0.04 7.75 7.25 1mpwA1 PHE 81 H -0.08 0.45 -0.03 -0.55 8.34 8.12 1mpwA1 PHE 81 HA -0.00 0.18 0.67 -0.75 4.62 4.71 1mpwA1 PHE 81 HB2 -0.04 0.23 0.14 -0.04 3.15 3.43 1mpwA1 PHE 81 HB3 -0.08 -0.05 -0.05 -0.04 3.06 2.84 1mpwA1 PHE 81 HD2 -0.09 0.16 -0.03 -0.04 7.28 7.27 1mpwA1 PHE 81 HE2 -0.31 -0.03 -0.11 -0.04 7.38 6.89 1mpwA1 PHE 81 HZ -1.23 -0.04 -0.12 -0.04 7.32 5.88 1mpwA1 SER 82 H 0.07 0.42 0.06 -0.55 8.46 8.47 1mpwA1 SER 82 HA 0.14 0.11 0.60 -0.75 4.49 4.59 1mpwA1 SER 82 HB2 0.06 0.09 0.08 -0.04 3.95 4.14 1mpwA1 SER 82 HB3 0.06 0.12 0.11 -0.04 3.93 4.17 1mpwA1 SER 83 H 0.11 0.13 0.05 -0.55 8.46 8.21 1mpwA1 SER 83 HA 0.02 0.17 0.49 -0.75 4.49 4.42 1mpwA1 SER 83 HB2 0.03 -0.04 -0.20 -0.04 3.95 3.69 1mpwA1 SER 83 HB3 -0.13 0.32 0.20 -0.04 3.93 4.28 1mpwA1 GLU 84 H 0.06 -0.11 -0.46 -0.55 8.60 7.55 1mpwA1 GLU 84 HA 0.06 0.29 0.41 -0.75 4.29 4.30 1mpwA1 GLU 84 HB2 0.05 -0.10 0.02 -0.04 2.09 2.02 1mpwA1 GLU 84 HB3 0.05 0.04 -0.11 -0.04 1.99 1.94 1mpwA1 GLU 84 HG2 0.05 0.12 0.11 -0.04 2.34 2.58 1mpwA1 GLU 84 HG3 0.05 -0.08 0.04 -0.04 2.34 2.31 1mpwA1 CYS 85 H 0.04 0.07 -0.40 -0.55 8.50 7.66 1mpwA1 CYS 85 HA 0.01 0.43 0.76 -0.75 4.58 5.03 1mpwA1 CYS 85 HB2 0.04 -0.00 -0.16 -0.04 2.97 2.80 1mpwA1 CYS 85 HB3 0.05 -0.08 0.04 -0.04 2.97 2.94 1mpwA1 PRO 86 HA -0.00 0.31 0.45 -0.51 4.44 4.69 1mpwA1 PRO 86 HB2 -0.04 -0.16 0.09 -0.04 2.28 2.13 1mpwA1 PRO 86 HB3 -0.08 0.07 0.14 -0.04 2.02 2.12 1mpwA1 PRO 86 HG2 -0.90 -0.11 -0.12 -0.04 2.03 0.86 1mpwA1 PRO 86 HG3 -0.64 0.03 -0.04 -0.04 2.03 1.33 1mpwA1 PRO 86 HD2 -0.17 0.11 0.23 -0.04 3.68 3.80 1mpwA1 PRO 86 HD3 -0.06 0.55 -0.35 -0.04 3.65 3.75 1mpwA1 TRP 87 H -0.00 0.14 -0.08 -0.55 7.97 7.48 1mpwA1 TRP 87 HA -0.23 0.17 0.91 -0.75 4.62 4.73 1mpwA1 TRP 87 HB2 -0.48 0.03 -0.08 -0.04 3.23 2.66 1mpwA1 TRP 87 HB3 -0.32 -0.08 -0.38 -0.04 3.23 2.41 1mpwA1 TRP 87 HD1 -0.35 -0.08 -0.06 -0.04 7.22 6.68 1mpwA1 TRP 87 HE1 0.29 0.36 0.12 -0.04 10.20 10.93 1mpwA1 TRP 87 HE3 -0.56 -0.00 -0.41 -0.04 7.59 6.58 1mpwA1 TRP 87 HZ2 0.28 -0.01 -0.10 -0.04 7.44 7.57 1mpwA1 TRP 87 HZ3 -0.12 -0.02 -0.06 -0.04 7.13 6.89 1mpwA1 TRP 87 HH2 0.18 -0.04 -0.08 -0.04 7.19 7.21 1mpwA1 ILE 88 H -0.22 0.28 0.15 -0.55 8.25 7.90 1mpwA1 ILE 88 HA -0.03 0.04 0.53 -0.75 4.18 3.96 1mpwA1 ILE 88 HB -0.25 0.02 0.00 -0.04 1.89 1.63 1mpwA1 ILE 88 HG12 -0.26 0.00 -0.09 -0.04 1.49 1.10 1mpwA1 ILE 88 HG13 -0.18 0.07 -0.43 -0.04 1.21 0.63 1mpwA1 ILE 88 HG23 -0.16 -0.00 -0.15 -0.04 0.93 0.58 1mpwA1 ILE 88 HD13 -0.86 -0.01 -0.20 -0.04 0.88 -0.22 1mpwA1 PRO 89 HA 0.02 0.22 0.39 -0.51 4.44 4.56 1mpwA1 PRO 89 HB2 0.05 -0.06 0.09 -0.04 2.28 2.31 1mpwA1 PRO 89 HB3 0.06 0.13 0.17 -0.04 2.02 2.34 1mpwA1 PRO 89 HG2 0.06 -0.24 0.03 -0.04 2.03 1.84 1mpwA1 PRO 89 HG3 0.02 0.07 0.10 -0.04 2.03 2.18 1mpwA1 PRO 89 HD2 0.11 0.13 0.29 -0.04 3.68 4.17 1mpwA1 PRO 89 HD3 0.12 0.14 0.28 -0.04 3.65 4.15 1mpwA1 ARG 90 H 0.04 0.29 0.17 -0.55 8.46 8.41 1mpwA1 ARG 90 HA 0.04 0.20 0.36 -0.75 4.34 4.18 1mpwA1 ARG 90 HB2 0.06 0.13 0.17 -0.04 1.90 2.22 1mpwA1 ARG 90 HB3 0.05 -0.07 0.13 -0.04 1.80 1.87 1mpwA1 ARG 90 HG2 0.05 -0.06 -0.23 -0.04 1.67 1.39 1mpwA1 ARG 90 HG3 0.06 0.07 0.04 -0.04 1.67 1.79 1mpwA1 ARG 90 HD2 0.06 -0.04 0.00 -0.04 3.22 3.20 1mpwA1 ARG 90 HD3 0.06 0.00 -0.01 -0.04 3.22 3.23 1mpwA1 GLU 91 H 0.05 0.11 -0.12 -0.55 8.60 8.09 1mpwA1 GLU 91 HA 0.05 0.09 0.36 -0.75 4.29 4.04 1mpwA1 GLU 91 HB2 0.06 -0.04 0.02 -0.04 2.09 2.09 1mpwA1 GLU 91 HB3 0.07 -0.02 -0.05 -0.04 1.99 1.95 1mpwA1 GLU 91 HG2 0.04 0.01 0.01 -0.04 2.34 2.37 1mpwA1 GLU 91 HG3 0.04 0.04 0.04 -0.04 2.34 2.42 1mpwA1 ALA 92 H 0.06 0.17 -0.31 -0.55 8.40 7.78 1mpwA1 ALA 92 HA 0.08 -0.09 0.43 -0.75 4.34 4.00 1mpwA1 ALA 92 HB3 0.01 0.06 -0.07 -0.04 1.41 1.36 1mpwA1 GLY 93 H 0.03 0.49 -0.20 -0.55 8.43 8.21 1mpwA1 GLY 93 HA2 -0.05 -0.11 0.38 -0.51 4.01 3.72 1mpwA1 GLY 93 HA3 0.02 0.22 0.27 -0.51 4.01 4.01 1mpwA1 GLU 94 H 0.03 0.43 -0.30 -0.55 8.60 8.22 1mpwA1 GLU 94 HA 0.04 0.12 0.56 -0.75 4.29 4.26 1mpwA1 GLU 94 HB2 0.05 0.04 0.15 -0.04 2.09 2.28 1mpwA1 GLU 94 HB3 0.04 -0.07 -0.01 -0.04 1.99 1.92 1mpwA1 GLU 94 HG2 0.04 -0.02 0.01 -0.04 2.34 2.33 1mpwA1 GLU 94 HG3 0.04 0.04 -0.03 -0.04 2.34 2.35 1mpwA1 ALA 95 H 0.07 0.36 -0.14 -0.55 8.40 8.15 1mpwA1 ALA 95 HA 0.05 0.08 0.55 -0.75 4.34 4.27 1mpwA1 ALA 95 HB3 0.18 -0.04 0.08 -0.04 1.41 1.58 1mpwA1 PHE 96 H 0.09 0.26 -0.54 -0.55 8.34 7.60 1mpwA1 PHE 96 HA -0.07 -0.11 0.42 -0.75 4.62 4.11 1mpwA1 PHE 96 HB2 -0.57 0.04 0.09 -0.04 3.15 2.67 1mpwA1 PHE 96 HB3 -0.18 0.24 0.27 -0.04 3.06 3.35 1mpwA1 PHE 96 HD2 -0.83 0.08 -0.12 -0.04 7.28 6.37 1mpwA1 PHE 96 HE2 -1.01 -0.02 -0.15 -0.04 7.38 6.16 1mpwA1 PHE 96 HZ -0.19 -0.03 -0.09 -0.04 7.32 6.97 1mpwA1 ASP 97 H -0.42 0.15 0.25 -0.55 8.40 7.83 1mpwA1 ASP 97 HA -0.01 0.33 0.89 -0.75 4.63 5.08 1mpwA1 ASP 97 HB2 -0.05 -0.06 0.12 -0.04 2.71 2.67 1mpwA1 ASP 97 HB3 -0.04 0.10 -0.09 -0.04 2.70 2.62 1mpwA1 PHE 98 H -0.84 0.06 -0.12 -0.55 8.34 6.89 1mpwA1 PHE 98 HA -0.10 0.06 0.40 -0.75 4.62 4.23 1mpwA1 PHE 98 HB2 -0.56 -0.01 -0.01 -0.04 3.15 2.52 1mpwA1 PHE 98 HB3 -0.17 0.04 0.01 -0.04 3.06 2.89 1mpwA1 PHE 98 HD2 -1.13 0.14 0.04 -0.04 7.28 6.29 1mpwA1 PHE 98 HE2 -0.29 -0.00 -0.07 -0.04 7.38 6.97 1mpwA1 PHE 98 HZ -0.45 0.00 -0.09 -0.04 7.32 6.75 1mpwA1 ILE 99 H 0.12 0.52 -0.02 -0.55 8.25 8.32 1mpwA1 ILE 99 HA -0.02 0.11 0.77 -0.75 4.18 4.28 1mpwA1 ILE 99 HB -0.09 -0.03 -0.12 -0.04 1.89 1.60 1mpwA1 ILE 99 HG12 -0.27 0.06 -0.11 -0.04 1.49 1.12 1mpwA1 ILE 99 HG13 -0.14 0.11 -0.16 -0.04 1.21 0.98 1mpwA1 ILE 99 HG23 -0.39 -0.00 -0.15 -0.04 0.93 0.35 1mpwA1 ILE 99 HD13 -0.48 -0.00 -0.01 -0.04 0.88 0.35 1mpwA1 PRO 100 HA 0.00 0.08 0.34 -0.51 4.44 4.35 1mpwA1 PRO 100 HB2 0.11 0.06 0.06 -0.04 2.28 2.46 1mpwA1 PRO 100 HB3 0.13 -0.03 -0.02 -0.04 2.02 2.06 1mpwA1 PRO 100 HG2 0.13 0.09 -0.10 -0.04 2.03 2.11 1mpwA1 PRO 100 HG3 0.09 -0.00 -0.03 -0.04 2.03 2.05 1mpwA1 PRO 100 HD2 0.10 0.06 0.19 -0.04 3.68 3.99 1mpwA1 PRO 100 HD3 0.08 0.14 0.24 -0.04 3.65 4.07 1mpwA1 THR 101 H 0.18 0.12 -0.24 -0.55 8.28 7.80 1mpwA1 THR 101 HA 0.30 0.09 0.36 -0.75 4.39 4.38 1mpwA1 THR 101 HB 0.41 0.01 -0.08 -0.04 4.32 4.61 1mpwA1 THR 101 HG23 0.16 0.02 -0.03 -0.04 1.22 1.33 1mpwA1 SER 102 H 0.21 0.39 -0.32 -0.55 8.46 8.19 1mpwA1 SER 102 HA 0.14 0.34 0.52 -0.75 4.49 4.75 1mpwA1 SER 102 HB2 0.18 0.23 0.20 -0.04 3.95 4.52 1mpwA1 SER 102 HB3 0.38 -0.18 -0.10 -0.04 3.93 3.99 1mpwA1 MET 103 H 0.20 0.52 -0.45 -0.55 8.47 8.19 1mpwA1 MET 103 HA 0.09 0.20 0.97 -0.75 4.52 5.03 1mpwA1 MET 103 HB2 0.09 -0.02 -0.06 -0.04 2.15 2.12 1mpwA1 MET 103 HB3 0.07 -0.07 -0.03 -0.04 2.03 1.96 1mpwA1 MET 103 HG2 -0.01 0.06 -0.19 -0.04 2.63 2.45 1mpwA1 MET 103 HG3 -0.01 -0.03 -0.29 -0.04 2.56 2.20 1mpwA1 MET 103 HE3 -0.19 -0.00 -0.07 -0.04 2.10 1.80 1mpwA1 ASP 104 H 0.08 0.13 0.13 -0.55 8.40 8.20 1mpwA1 ASP 104 HA 0.16 0.29 1.01 -0.75 4.63 5.33 1mpwA1 ASP 104 HB2 0.08 0.00 0.06 -0.04 2.71 2.81 1mpwA1 ASP 104 HB3 0.07 0.08 0.14 -0.04 2.70 2.94 1mpwA1 PRO 105 HA -0.14 -0.13 0.37 -0.51 4.44 4.03 1mpwA1 PRO 105 HB2 -0.84 0.05 0.04 -0.04 2.28 1.49 1mpwA1 PRO 105 HB3 -0.28 0.03 0.14 -0.04 2.02 1.87 1mpwA1 PRO 105 HG2 -0.64 0.05 0.12 -0.04 2.03 1.52 1mpwA1 PRO 105 HG3 -0.31 0.06 0.08 -0.04 2.03 1.82 1mpwA1 PRO 105 HD2 -0.81 0.11 0.23 -0.04 3.68 3.17 1mpwA1 PRO 105 HD3 -0.17 0.23 0.22 -0.04 3.65 3.89 1mpwA1 PRO 106 HA -0.07 0.01 0.45 -0.51 4.44 4.32 1mpwA1 PRO 106 HB2 -0.00 0.04 0.03 -0.04 2.28 2.30 1mpwA1 PRO 106 HB3 -0.00 0.04 0.12 -0.04 2.02 2.14 1mpwA1 PRO 106 HG2 0.02 0.02 0.13 -0.04 2.03 2.16 1mpwA1 PRO 106 HG3 0.02 0.05 0.10 -0.04 2.03 2.16 1mpwA1 PRO 106 HD2 0.04 0.18 0.54 -0.04 3.68 4.40 1mpwA1 PRO 106 HD3 0.05 0.08 -0.05 -0.04 3.65 3.69 1mpwA1 GLU 107 H 0.02 0.31 0.05 -0.55 8.60 8.43 1mpwA1 GLU 107 HA 0.05 0.04 0.30 -0.75 4.29 3.92 1mpwA1 GLU 107 HB2 0.10 0.09 -0.01 -0.04 2.09 2.22 1mpwA1 GLU 107 HB3 0.15 -0.01 0.09 -0.04 1.99 2.19 1mpwA1 GLU 107 HG2 0.06 0.03 0.04 -0.04 2.34 2.44 1mpwA1 GLU 107 HG3 0.05 -0.03 0.05 -0.04 2.34 2.37 1mpwA1 GLN 108 H 0.02 0.21 -0.54 -0.55 8.47 7.62 1mpwA1 GLN 108 HA 0.18 0.08 0.34 -0.75 4.36 4.21 1mpwA1 GLN 108 HB2 0.03 0.07 -0.60 -0.04 2.15 1.61 1mpwA1 GLN 108 HB3 -0.09 -0.10 -0.26 -0.04 2.02 1.53 1mpwA1 GLN 108 HG2 0.00 -0.20 -0.11 -0.04 2.40 2.05 1mpwA1 GLN 108 HG3 0.04 0.38 -0.06 -0.04 2.39 2.71 1mpwA1 GLN 108 HE21 -0.68 0.40 -0.07 -0.04 6.97 6.58 1mpwA1 GLN 108 HE22 -0.45 -0.05 -0.12 -0.04 7.69 7.02 1mpwA1 ARG 109 H -0.02 0.25 -0.15 -0.55 8.46 8.00 1mpwA1 ARG 109 HA -0.02 0.05 0.32 -0.75 4.34 3.94 1mpwA1 ARG 109 HB2 -0.03 0.05 0.14 -0.04 1.90 2.01 1mpwA1 ARG 109 HB3 -0.04 0.01 0.05 -0.04 1.80 1.78 1mpwA1 ARG 109 HG2 -0.08 0.02 0.06 -0.04 1.67 1.62 1mpwA1 ARG 109 HG3 -0.07 0.03 0.14 -0.04 1.67 1.73 1mpwA1 ARG 109 HD2 -0.04 0.01 0.07 -0.04 3.22 3.22 1mpwA1 ARG 109 HD3 -0.04 0.01 0.04 -0.04 3.22 3.18 1mpwA1 GLN 110 H -0.04 0.24 -0.12 -0.55 8.47 8.00 1mpwA1 GLN 110 HA -0.11 -0.00 0.36 -0.75 4.36 3.86 1mpwA1 GLN 110 HB2 -0.28 -0.11 -0.02 -0.04 2.15 1.71 1mpwA1 GLN 110 HB3 -0.15 0.03 0.08 -0.04 2.02 1.93 1mpwA1 GLN 110 HG2 -0.21 0.15 -0.01 -0.04 2.40 2.29 1mpwA1 GLN 110 HG3 -1.16 0.00 -0.18 -0.04 2.39 1.02 1mpwA1 GLN 110 HE21 -0.02 -0.03 0.00 -0.04 6.97 6.88 1mpwA1 GLN 110 HE22 0.09 0.20 0.08 -0.04 7.69 8.01 1mpwA1 PHE 111 H 0.13 0.32 -0.39 -0.55 8.34 7.85 1mpwA1 PHE 111 HA 0.00 0.10 0.63 -0.75 4.62 4.60 1mpwA1 PHE 111 HB2 0.02 0.13 0.11 -0.04 3.15 3.36 1mpwA1 PHE 111 HB3 0.02 -0.03 -0.03 -0.04 3.06 2.98 1mpwA1 PHE 111 HD2 0.01 0.10 0.01 -0.04 7.28 7.36 1mpwA1 PHE 111 HE2 0.00 -0.01 -0.03 -0.04 7.38 7.31 1mpwA1 PHE 111 HZ 0.00 -0.01 -0.03 -0.04 7.32 7.24 1mpwA1 ARG 112 H 0.13 0.58 0.12 -0.55 8.46 8.73 1mpwA1 ARG 112 HA 0.07 -0.01 0.39 -0.75 4.34 4.04 1mpwA1 ARG 112 HB2 0.00 0.05 0.03 -0.04 1.90 1.94 1mpwA1 ARG 112 HB3 -0.00 0.03 0.13 -0.04 1.80 1.91 1mpwA1 ARG 112 HG2 -0.01 -0.06 -0.12 -0.04 1.67 1.44 1mpwA1 ARG 112 HG3 -0.00 -0.02 0.03 -0.04 1.67 1.63 1mpwA1 ARG 112 HD2 -0.13 0.14 0.03 -0.04 3.22 3.23 1mpwA1 ARG 112 HD3 -0.07 -0.09 -0.01 -0.04 3.22 3.01 1mpwA1 ALA 113 H 0.01 0.63 -0.24 -0.55 8.40 8.25 1mpwA1 ALA 113 HA 0.00 0.00 0.36 -0.75 4.34 3.95 1mpwA1 ALA 113 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 1mpwA1 LEU 114 H 0.02 0.29 -0.17 -0.55 8.37 7.96 1mpwA1 LEU 114 HA 0.01 0.03 0.44 -0.75 4.35 4.07 1mpwA1 LEU 114 HB2 -0.00 0.09 0.18 -0.04 1.64 1.87 1mpwA1 LEU 114 HB3 0.07 0.06 0.19 -0.04 1.64 1.93 1mpwA1 LEU 114 HG 0.05 -0.04 -0.22 -0.04 1.64 1.39 1mpwA1 LEU 114 HD13 0.01 0.02 0.11 -0.04 0.93 1.03 1mpwA1 LEU 114 HD23 0.05 0.03 -0.06 -0.04 0.89 0.87 1mpwA1 ALA 115 H 0.07 0.61 -0.05 -0.55 8.40 8.48 1mpwA1 ALA 115 HA 0.05 0.03 0.45 -0.75 4.34 4.11 1mpwA1 ALA 115 HB3 0.06 0.01 0.08 -0.04 1.41 1.52 1mpwA1 ASN 116 H 0.03 0.65 -0.18 -0.55 8.53 8.49 1mpwA1 ASN 116 HA 0.02 -0.06 0.33 -0.75 4.76 4.31 1mpwA1 ASN 116 HB2 0.01 0.12 0.13 -0.04 2.88 3.10 1mpwA1 ASN 116 HB3 0.01 0.09 0.09 -0.04 2.79 2.94 1mpwA1 ASN 116 HD21 0.02 -0.07 0.02 -0.04 7.03 6.97 1mpwA1 ASN 116 HD22 0.01 0.04 -0.01 -0.04 7.74 7.74 1mpwA1 GLN 117 H 0.02 0.46 -0.39 -0.55 8.47 8.01 1mpwA1 GLN 117 HA 0.01 -0.05 0.47 -0.75 4.36 4.03 1mpwA1 GLN 117 HB2 0.01 0.28 0.16 -0.04 2.15 2.56 1mpwA1 GLN 117 HB3 0.00 -0.07 0.07 -0.04 2.02 1.97 1mpwA1 GLN 117 HG2 -0.00 -0.12 0.04 -0.04 2.40 2.29 1mpwA1 GLN 117 HG3 0.00 0.37 0.15 -0.04 2.39 2.87 1mpwA1 GLN 117 HE21 -0.01 -0.04 -0.00 -0.04 6.97 6.87 1mpwA1 GLN 117 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.58 1mpwA1 VAL 118 H 0.02 0.45 -0.20 -0.55 8.24 7.96 1mpwA1 VAL 118 HA 0.01 0.22 0.86 -0.75 4.13 4.46 1mpwA1 VAL 118 HB 0.01 -0.11 0.13 -0.04 2.12 2.11 1mpwA1 VAL 118 HG13 0.01 0.06 -0.06 -0.04 0.97 0.94 1mpwA1 VAL 118 HG23 0.04 0.02 0.01 -0.04 0.95 0.98 1mpwA1 VAL 119 H 0.03 0.27 -0.09 -0.55 8.24 7.90 1mpwA1 VAL 119 HA 0.03 0.19 0.84 -0.75 4.13 4.44 1mpwA1 VAL 119 HB 0.04 -0.09 0.07 -0.04 2.12 2.11 1mpwA1 VAL 119 HG13 0.09 -0.00 -0.22 -0.04 0.97 0.80 1mpwA1 VAL 119 HG23 0.03 0.06 -0.20 -0.04 0.95 0.79 1mpwA1 GLY 120 H 0.02 0.35 0.02 -0.55 8.43 8.27 1mpwA1 GLY 120 HA2 0.07 0.10 0.42 -0.51 4.01 4.10 1mpwA1 GLY 120 HA3 0.04 0.12 0.42 -0.51 4.01 4.07 1mpwA1 MET 121 H 0.07 0.14 0.16 -0.55 8.47 8.29 1mpwA1 MET 121 HA -0.01 0.02 0.33 -0.75 4.52 4.11 1mpwA1 MET 121 HB2 -0.31 -0.00 0.17 -0.04 2.15 1.96 1mpwA1 MET 121 HB3 -0.10 0.06 0.14 -0.04 2.03 2.08 1mpwA1 MET 121 HG2 -0.16 0.03 -0.02 -0.04 2.63 2.45 1mpwA1 MET 121 HG3 -0.08 -0.02 -0.15 -0.04 2.56 2.26 1mpwA1 MET 121 HE3 -0.48 0.01 0.01 -0.04 2.10 1.60 1mpwA1 PRO 122 HA -0.02 0.01 0.34 -0.51 4.44 4.26 1mpwA1 PRO 122 HB2 -0.01 0.09 0.01 -0.04 2.28 2.34 1mpwA1 PRO 122 HB3 -0.01 0.04 0.05 -0.04 2.02 2.05 1mpwA1 PRO 122 HG2 -0.01 0.09 0.02 -0.04 2.03 2.09 1mpwA1 PRO 122 HG3 -0.02 0.02 0.06 -0.04 2.03 2.04 1mpwA1 PRO 122 HD2 -0.00 0.09 -0.30 -0.04 3.68 3.42 1mpwA1 PRO 122 HD3 -0.03 0.03 0.10 -0.04 3.65 3.71 1mpwA1 VAL 123 H 0.00 0.22 -0.30 -0.55 8.24 7.62 1mpwA1 VAL 123 HA -0.00 0.01 0.40 -0.75 4.13 3.78 1mpwA1 VAL 123 HB 0.01 0.08 -0.22 -0.04 2.12 1.95 1mpwA1 VAL 123 HG13 -0.01 0.04 -0.06 -0.04 0.97 0.90 1mpwA1 VAL 123 HG23 -0.00 -0.02 -0.05 -0.04 0.95 0.84 1mpwA1 VAL 124 H 0.01 0.52 -0.25 -0.55 8.24 7.97 1mpwA1 VAL 124 HA 0.01 0.00 0.34 -0.75 4.13 3.73 1mpwA1 VAL 124 HB 0.02 0.05 0.03 -0.04 2.12 2.18 1mpwA1 VAL 124 HG13 0.03 -0.00 -0.18 -0.04 0.97 0.78 1mpwA1 VAL 124 HG23 0.04 0.02 -0.21 -0.04 0.95 0.76 1mpwA1 ASP 125 H -0.00 0.50 -0.09 -0.55 8.40 8.25 1mpwA1 ASP 125 HA 0.01 0.00 0.37 -0.75 4.63 4.26 1mpwA1 ASP 125 HB2 -0.01 0.11 0.09 -0.04 2.71 2.85 1mpwA1 ASP 125 HB3 -0.00 -0.03 0.01 -0.04 2.70 2.64 1mpwA1 LYS 126 H -0.00 0.39 -0.31 -0.55 8.42 7.94 1mpwA1 LYS 126 HA 0.00 -0.01 0.42 -0.75 4.32 3.98 1mpwA1 LYS 126 HB2 -0.00 0.23 0.25 -0.04 1.87 2.30 1mpwA1 LYS 126 HB3 -0.00 -0.06 0.07 -0.04 1.79 1.76 1mpwA1 LYS 126 HG2 -0.00 0.23 0.12 -0.04 1.46 1.76 1mpwA1 LYS 126 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.45 1mpwA1 LYS 126 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.66 1mpwA1 LYS 126 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.60 1mpwA1 LYS 126 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.94 1mpwA1 LYS 126 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.95 1mpwA1 LEU 127 H 0.00 0.51 0.01 -0.55 8.37 8.35 1mpwA1 LEU 127 HA 0.01 -0.05 0.30 -0.75 4.35 3.85 1mpwA1 LEU 127 HB2 0.01 0.12 0.12 -0.04 1.64 1.84 1mpwA1 LEU 127 HB3 0.00 -0.10 0.07 -0.04 1.64 1.57 1mpwA1 LEU 127 HG -0.01 0.05 0.11 -0.04 1.64 1.74 1mpwA1 LEU 127 HD13 -0.02 -0.00 -0.04 -0.04 0.93 0.83 1mpwA1 LEU 127 HD23 -0.02 -0.02 0.04 -0.04 0.89 0.84 1mpwA1 GLU 128 H 0.02 0.39 -0.80 -0.55 8.60 7.67 1mpwA1 GLU 128 HA 0.04 -0.02 0.28 -0.75 4.29 3.84 1mpwA1 GLU 128 HB2 0.02 0.41 0.20 -0.04 2.09 2.68 1mpwA1 GLU 128 HB3 0.03 -0.08 0.03 -0.04 1.99 1.93 1mpwA1 GLU 128 HG2 0.03 0.04 0.02 -0.04 2.34 2.39 1mpwA1 GLU 128 HG3 0.03 -0.03 0.04 -0.04 2.34 2.33 1mpwA1 ASN 129 H 0.03 0.31 0.00 -0.55 8.53 8.32 1mpwA1 ASN 129 HA 0.04 0.03 0.48 -0.75 4.76 4.55 1mpwA1 ASN 129 HB2 0.02 0.05 0.13 -0.04 2.88 3.04 1mpwA1 ASN 129 HB3 0.03 -0.01 0.07 -0.04 2.79 2.83 1mpwA1 ASN 129 HD21 0.02 0.01 0.04 -0.04 7.03 7.05 1mpwA1 ASN 129 HD22 0.02 0.00 0.04 -0.04 7.74 7.76 1mpwA1 ARG 130 H 0.03 0.21 -0.15 -0.55 8.46 7.99 1mpwA1 ARG 130 HA 0.04 0.00 0.41 -0.75 4.34 4.04 1mpwA1 ARG 130 HB2 0.02 0.18 0.15 -0.04 1.90 2.21 1mpwA1 ARG 130 HB3 0.02 0.00 0.06 -0.04 1.80 1.84 1mpwA1 ARG 130 HG2 0.02 -0.08 0.04 -0.04 1.67 1.60 1mpwA1 ARG 130 HG3 0.01 0.05 0.02 -0.04 1.67 1.70 1mpwA1 ARG 130 HD2 0.01 -0.02 0.01 -0.04 3.22 3.17 1mpwA1 ARG 130 HD3 -0.00 0.03 0.00 -0.04 3.22 3.21 1mpwA1 ILE 131 H 0.06 0.57 -0.25 -0.55 8.25 8.08 1mpwA1 ILE 131 HA 0.14 0.01 0.43 -0.75 4.18 4.01 1mpwA1 ILE 131 HB 0.10 0.20 0.09 -0.04 1.89 2.23 1mpwA1 ILE 131 HG12 -0.03 -0.05 -0.01 -0.04 1.49 1.35 1mpwA1 ILE 131 HG13 0.02 0.15 -0.00 -0.04 1.21 1.34 1mpwA1 ILE 131 HG23 0.26 -0.03 -0.19 -0.04 0.93 0.93 1mpwA1 ILE 131 HD13 0.02 -0.02 -0.11 -0.04 0.88 0.73 1mpwA1 GLN 132 H 0.10 0.43 -0.03 -0.55 8.47 8.42 1mpwA1 GLN 132 HA 0.12 0.05 0.54 -0.75 4.36 4.32 1mpwA1 GLN 132 HB2 0.07 0.02 0.12 -0.04 2.15 2.33 1mpwA1 GLN 132 HB3 0.06 0.05 0.21 -0.04 2.02 2.29 1mpwA1 GLN 132 HG2 0.04 -0.01 -0.18 -0.04 2.40 2.22 1mpwA1 GLN 132 HG3 0.05 -0.03 0.05 -0.04 2.39 2.42 1mpwA1 GLN 132 HE21 0.03 0.01 -0.01 -0.04 6.97 6.95 1mpwA1 GLN 132 HE22 0.03 0.00 -0.00 -0.04 7.69 7.68 1mpwA1 GLU 133 H 0.07 0.66 0.02 -0.55 8.60 8.80 1mpwA1 GLU 133 HA 0.05 -0.02 0.34 -0.75 4.29 3.90 1mpwA1 GLU 133 HB2 0.04 0.00 0.13 -0.04 2.09 2.23 1mpwA1 GLU 133 HB3 0.06 0.15 0.17 -0.04 1.99 2.33 1mpwA1 GLU 133 HG2 0.05 0.01 -0.22 -0.04 2.34 2.13 1mpwA1 GLU 133 HG3 0.03 -0.05 0.04 -0.04 2.34 2.33 1mpwA1 LEU 134 H 0.13 0.44 -0.26 -0.55 8.37 8.14 1mpwA1 LEU 134 HA 0.10 0.00 0.47 -0.75 4.35 4.18 1mpwA1 LEU 134 HB2 0.11 -0.01 0.08 -0.04 1.64 1.78 1mpwA1 LEU 134 HB3 0.25 0.10 0.13 -0.04 1.64 2.07 1mpwA1 LEU 134 HG 0.40 0.00 -0.26 -0.04 1.64 1.75 1mpwA1 LEU 134 HD13 0.10 -0.03 0.02 -0.04 0.93 0.98 1mpwA1 LEU 134 HD23 0.09 0.02 0.01 -0.04 0.89 0.96 1mpwA1 ALA 135 H 0.20 0.49 -0.15 -0.55 8.40 8.39 1mpwA1 ALA 135 HA -0.17 0.00 0.38 -0.75 4.34 3.80 1mpwA1 ALA 135 HB3 -0.13 0.03 0.08 -0.04 1.41 1.35 1mpwA1 CYS 136 H 0.04 0.65 -0.08 -0.55 8.50 8.57 1mpwA1 CYS 136 HA -0.03 0.03 0.37 -0.75 4.58 4.20 1mpwA1 CYS 136 HB2 0.02 0.08 0.13 -0.04 2.97 3.16 1mpwA1 CYS 136 HB3 -0.00 -0.06 0.01 -0.04 2.97 2.87 1mpwA1 SER 137 H 0.04 0.68 -0.03 -0.55 8.46 8.61 1mpwA1 SER 137 HA 0.02 -0.05 0.37 -0.75 4.49 4.07 1mpwA1 SER 137 HB2 0.05 0.18 0.19 -0.04 3.95 4.33 1mpwA1 SER 137 HB3 0.07 0.11 0.22 -0.04 3.93 4.29 1mpwA1 LEU 138 H 0.09 0.73 -0.15 -0.55 8.37 8.49 1mpwA1 LEU 138 HA 0.08 -0.02 0.40 -0.75 4.35 4.05 1mpwA1 LEU 138 HB2 0.23 0.13 0.17 -0.04 1.64 2.12 1mpwA1 LEU 138 HB3 0.29 -0.00 0.01 -0.04 1.64 1.89 1mpwA1 LEU 138 HG 0.09 -0.06 0.03 -0.04 1.64 1.66 1mpwA1 LEU 138 HD13 0.05 -0.01 -0.07 -0.04 0.93 0.86 1mpwA1 LEU 138 HD23 0.08 0.03 0.05 -0.04 0.89 1.01 1mpwA1 ILE 139 H 0.01 0.59 -0.10 -0.55 8.25 8.20 1mpwA1 ILE 139 HA -0.22 0.02 0.49 -0.75 4.18 3.72 1mpwA1 ILE 139 HB -0.15 0.05 0.13 -0.04 1.89 1.87 1mpwA1 ILE 139 HG12 -0.23 -0.07 -0.05 -0.04 1.49 1.09 1mpwA1 ILE 139 HG13 -0.03 0.11 0.05 -0.04 1.21 1.29 1mpwA1 ILE 139 HG23 -0.60 0.01 -0.14 -0.04 0.93 0.16 1mpwA1 ILE 139 HD13 -0.10 -0.04 -0.19 -0.04 0.88 0.50 1mpwA1 GLU 140 H -0.07 0.85 0.08 -0.55 8.60 8.92 1mpwA1 GLU 140 HA -0.10 0.03 0.44 -0.75 4.29 3.91 1mpwA1 GLU 140 HB2 -0.05 -0.07 0.10 -0.04 2.09 2.03 1mpwA1 GLU 140 HB3 -0.03 0.12 0.08 -0.04 1.99 2.13 1mpwA1 GLU 140 HG2 -0.02 -0.06 -0.02 -0.04 2.34 2.20 1mpwA1 GLU 140 HG3 -0.02 0.03 -0.24 -0.04 2.34 2.07 1mpwA1 SER 141 H -0.01 0.54 -0.18 -0.55 8.46 8.27 1mpwA1 SER 141 HA 0.01 -0.02 0.42 -0.75 4.49 4.14 1mpwA1 SER 141 HB2 0.03 0.12 0.10 -0.04 3.95 4.17 1mpwA1 SER 141 HB3 0.03 -0.10 0.07 -0.04 3.93 3.89 1mpwA1 LEU 142 H -0.01 0.29 -0.52 -0.55 8.37 7.58 1mpwA1 LEU 142 HA 0.09 0.04 0.64 -0.75 4.35 4.36 1mpwA1 LEU 142 HB2 -0.04 0.15 0.16 -0.04 1.64 1.87 1mpwA1 LEU 142 HB3 0.23 -0.10 -0.03 -0.04 1.64 1.70 1mpwA1 LEU 142 HG 0.10 0.07 0.02 -0.04 1.64 1.78 1mpwA1 LEU 142 HD13 0.21 -0.00 -0.15 -0.04 0.93 0.95 1mpwA1 LEU 142 HD23 0.16 -0.04 0.01 -0.04 0.89 0.98 1mpwA1 ARG 143 H -0.04 0.39 -0.07 -0.55 8.46 8.18 1mpwA1 ARG 143 HA 0.04 -0.02 0.25 -0.75 4.34 3.86 1mpwA1 ARG 143 HB2 -0.15 0.03 0.11 -0.04 1.90 1.84 1mpwA1 ARG 143 HB3 -0.02 0.05 0.16 -0.04 1.80 1.94 1mpwA1 ARG 143 HG2 0.03 -0.05 -0.20 -0.04 1.67 1.41 1mpwA1 ARG 143 HG3 -0.18 0.09 -0.02 -0.04 1.67 1.51 1mpwA1 ARG 143 HD2 -0.06 -0.09 -0.14 -0.04 3.22 2.88 1mpwA1 ARG 143 HD3 -0.13 0.05 -0.09 -0.04 3.22 3.00 1mpwA1 PRO 144 HA 0.09 0.04 0.43 -0.51 4.44 4.49 1mpwA1 PRO 144 HB2 0.02 -0.02 0.00 -0.04 2.28 2.23 1mpwA1 PRO 144 HB3 0.03 -0.02 0.08 -0.04 2.02 2.07 1mpwA1 PRO 144 HG2 0.03 0.06 -0.04 -0.04 2.03 2.04 1mpwA1 PRO 144 HG3 0.02 -0.02 0.02 -0.04 2.03 2.01 1mpwA1 PRO 144 HD2 0.04 0.22 -0.34 -0.04 3.68 3.56 1mpwA1 PRO 144 HD3 0.02 0.06 0.11 -0.04 3.65 3.80 1mpwA1 GLN 145 H 0.06 0.37 -0.32 -0.55 8.47 8.03 1mpwA1 GLN 145 HA -0.08 -0.01 0.43 -0.75 4.36 3.95 1mpwA1 GLN 145 HB2 -0.00 0.26 0.21 -0.04 2.15 2.57 1mpwA1 GLN 145 HB3 -0.12 -0.04 0.11 -0.04 2.02 1.93 1mpwA1 GLN 145 HG2 -0.03 -0.09 0.07 -0.04 2.40 2.31 1mpwA1 GLN 145 HG3 -0.01 -0.04 0.04 -0.04 2.39 2.34 1mpwA1 GLN 145 HE21 0.04 -0.06 0.03 -0.04 6.97 6.93 1mpwA1 GLN 145 HE22 0.03 0.05 0.12 -0.04 7.69 7.85 1mpwA1 GLY 146 H -0.26 0.42 -0.22 -0.55 8.43 7.83 1mpwA1 GLY 146 HA2 -1.86 -0.00 0.22 -0.51 4.01 1.86 1mpwA1 GLY 146 HA3 -0.61 0.06 0.58 -0.51 4.01 3.52 1mpwA1 GLN 147 H -0.93 0.24 -0.25 -0.55 8.47 6.99 1mpwA1 GLN 147 HA -0.69 0.20 0.59 -0.75 4.36 3.71 1mpwA1 GLN 147 HB2 -0.15 -0.07 0.15 -0.04 2.15 2.03 1mpwA1 GLN 147 HB3 -0.31 0.11 0.05 -0.04 2.02 1.83 1mpwA1 GLN 147 HG2 -0.27 0.20 -0.24 -0.04 2.40 2.04 1mpwA1 GLN 147 HG3 -0.15 -0.08 -0.22 -0.04 2.39 1.90 1mpwA1 GLN 147 HE21 -0.05 -0.05 -0.03 -0.04 6.97 6.79 1mpwA1 GLN 147 HE22 -0.06 -0.04 -0.08 -0.04 7.69 7.47 1mpwA1 CYS 148 H 0.07 0.61 0.40 -0.55 8.50 9.03 1mpwA1 CYS 148 HA 0.09 0.09 0.43 -0.75 4.58 4.43 1mpwA1 CYS 148 HB2 0.24 -0.05 0.05 -0.04 2.97 3.17 1mpwA1 CYS 148 HB3 0.42 0.23 -0.30 -0.04 2.97 3.27 1mpwA1 ASN 149 H 0.11 0.25 0.04 -0.55 8.53 8.38 1mpwA1 ASN 149 HA 0.11 0.15 0.74 -0.75 4.76 5.01 1mpwA1 ASN 149 HB2 0.06 0.02 0.21 -0.04 2.88 3.12 1mpwA1 ASN 149 HB3 0.05 -0.05 0.14 -0.04 2.79 2.89 1mpwA1 ASN 149 HD21 0.03 0.06 -0.05 -0.04 7.03 7.03 1mpwA1 ASN 149 HD22 0.04 0.01 0.01 -0.04 7.74 7.75 1mpwA1 PHE 150 H 0.27 0.55 0.01 -0.55 8.34 8.62 1mpwA1 PHE 150 HA 0.12 0.04 0.16 -0.75 4.62 4.19 1mpwA1 PHE 150 HB2 -0.03 0.14 0.06 -0.04 3.15 3.28 1mpwA1 PHE 150 HB3 -0.04 -0.03 0.06 -0.04 3.06 3.01 1mpwA1 PHE 150 HD2 -0.18 0.02 -0.18 -0.04 7.28 6.91 1mpwA1 PHE 150 HE2 -0.68 0.03 -0.23 -0.04 7.38 6.46 1mpwA1 PHE 150 HZ -0.12 0.05 -0.14 -0.04 7.32 7.07 1mpwA1 THR 151 H 0.11 0.03 -0.20 -0.55 8.28 7.67 1mpwA1 THR 151 HA -0.03 0.05 0.36 -0.75 4.39 4.01 1mpwA1 THR 151 HB -0.00 0.10 -0.02 -0.04 4.32 4.36 1mpwA1 THR 151 HG23 0.04 0.01 -0.19 -0.04 1.22 1.05 1mpwA1 GLU 152 H 0.01 0.14 -0.04 -0.55 8.60 8.16 1mpwA1 GLU 152 HA -0.02 0.17 0.76 -0.75 4.29 4.44 1mpwA1 GLU 152 HB2 0.01 0.03 0.03 -0.04 2.09 2.11 1mpwA1 GLU 152 HB3 0.01 0.01 0.06 -0.04 1.99 2.03 1mpwA1 GLU 152 HG2 0.02 -0.10 0.12 -0.04 2.34 2.34 1mpwA1 GLU 152 HG3 0.03 0.02 0.04 -0.04 2.34 2.39 1mpwA1 ASP 153 H -0.01 0.59 -0.04 -0.55 8.40 8.40 1mpwA1 ASP 153 HA 0.02 0.18 0.75 -0.75 4.63 4.84 1mpwA1 ASP 153 HB2 0.10 -0.04 -0.13 -0.04 2.71 2.60 1mpwA1 ASP 153 HB3 0.10 0.09 0.07 -0.04 2.70 2.91 1mpwA1 TYR 154 H -0.22 0.33 -0.18 -0.55 8.29 7.67 1mpwA1 TYR 154 HA -0.09 0.20 0.75 -0.75 4.56 4.67 1mpwA1 TYR 154 HB2 -0.12 0.04 -0.21 -0.04 3.06 2.74 1mpwA1 TYR 154 HB3 -1.31 -0.04 0.04 -0.04 2.98 1.62 1mpwA1 TYR 154 HD2 -0.09 0.03 -0.14 -0.04 7.15 6.91 1mpwA1 TYR 154 HE2 -0.11 0.03 -0.03 -0.04 6.85 6.70 1mpwA1 ALA 155 H -0.72 0.45 0.17 -0.55 8.40 7.75 1mpwA1 ALA 155 HA -0.04 0.01 0.34 -0.75 4.34 3.89 1mpwA1 ALA 155 HB3 -0.03 0.06 0.10 -0.04 1.41 1.49 1mpwA1 GLU 156 H -0.11 0.38 -0.12 -0.55 8.60 8.19 1mpwA1 GLU 156 HA -0.04 0.04 0.67 -0.75 4.29 4.20 1mpwA1 GLU 156 HB2 -0.04 0.10 0.16 -0.04 2.09 2.27 1mpwA1 GLU 156 HB3 -0.02 -0.07 0.01 -0.04 1.99 1.86 1mpwA1 GLU 156 HG2 -0.02 -0.05 -0.04 -0.04 2.34 2.19 1mpwA1 GLU 156 HG3 -0.04 0.16 0.02 -0.04 2.34 2.44 1mpwA1 PRO 157 HA -0.02 -0.02 0.43 -0.51 4.44 4.32 1mpwA1 PRO 157 HB2 -0.00 0.02 -0.06 -0.04 2.28 2.20 1mpwA1 PRO 157 HB3 -0.01 0.00 0.04 -0.04 2.02 2.01 1mpwA1 PRO 157 HG2 -0.09 0.08 -0.15 -0.04 2.03 1.83 1mpwA1 PRO 157 HG3 -0.02 0.15 -0.20 -0.04 2.03 1.92 1mpwA1 PRO 157 HD2 -0.10 -0.14 -0.37 -0.04 3.68 3.02 1mpwA1 PRO 157 HD3 -0.04 0.22 0.02 -0.04 3.65 3.82 1mpwA1 PHE 158 H -0.13 0.59 -0.23 -0.55 8.34 8.02 1mpwA1 PHE 158 HA -0.17 0.01 0.38 -0.75 4.62 4.08 1mpwA1 PHE 158 HB2 -0.96 0.00 0.04 -0.04 3.15 2.19 1mpwA1 PHE 158 HB3 -0.64 0.16 0.05 -0.04 3.06 2.58 1mpwA1 PHE 158 HD2 -0.11 -0.00 -0.11 -0.04 7.28 7.01 1mpwA1 PHE 158 HE2 0.09 0.09 0.01 -0.04 7.38 7.53 1mpwA1 PHE 158 HZ 0.10 -0.01 -0.02 -0.04 7.32 7.36 1mpwA1 PRO 159 HA -0.42 0.05 0.55 -0.51 4.44 4.11 1mpwA1 PRO 159 HB2 -0.07 0.05 0.02 -0.04 2.28 2.23 1mpwA1 PRO 159 HB3 -0.11 -0.05 0.05 -0.04 2.02 1.86 1mpwA1 PRO 159 HG2 -0.05 0.09 0.19 -0.04 2.03 2.22 1mpwA1 PRO 159 HG3 0.01 -0.04 -0.04 -0.04 2.03 1.92 1mpwA1 PRO 159 HD2 -0.07 0.22 -0.11 -0.04 3.68 3.68 1mpwA1 PRO 159 HD3 0.06 0.02 0.01 -0.04 3.65 3.70 1mpwA1 ILE 160 H -0.06 0.58 -0.11 -0.55 8.25 8.11 1mpwA1 ILE 160 HA 0.05 0.05 0.36 -0.75 4.18 3.88 1mpwA1 ILE 160 HB -0.01 0.09 0.08 -0.04 1.89 2.02 1mpwA1 ILE 160 HG12 -0.03 -0.05 0.12 -0.04 1.49 1.49 1mpwA1 ILE 160 HG13 -0.03 0.13 0.21 -0.04 1.21 1.48 1mpwA1 ILE 160 HG23 0.04 -0.04 -0.07 -0.04 0.93 0.82 1mpwA1 ILE 160 HD13 -0.02 -0.01 0.04 -0.04 0.88 0.86 1mpwA1 ARG 161 H -0.04 0.58 -0.20 -0.55 8.46 8.25 1mpwA1 ARG 161 HA 0.01 -0.03 0.40 -0.75 4.34 3.96 1mpwA1 ARG 161 HB2 -0.01 0.29 0.19 -0.04 1.90 2.32 1mpwA1 ARG 161 HB3 0.00 -0.09 0.01 -0.04 1.80 1.68 1mpwA1 ARG 161 HG2 0.01 -0.12 0.05 -0.04 1.67 1.57 1mpwA1 ARG 161 HG3 0.00 0.02 0.14 -0.04 1.67 1.78 1mpwA1 ARG 161 HD2 0.03 0.09 -0.03 -0.04 3.22 3.26 1mpwA1 ARG 161 HD3 0.02 -0.07 0.00 -0.04 3.22 3.13 1mpwA1 ILE 162 H -0.12 0.47 -0.19 -0.55 8.25 7.87 1mpwA1 ILE 162 HA -0.06 0.01 0.47 -0.75 4.18 3.85 1mpwA1 ILE 162 HB -0.17 0.17 0.19 -0.04 1.89 2.04 1mpwA1 ILE 162 HG12 -0.31 0.31 0.14 -0.04 1.49 1.59 1mpwA1 ILE 162 HG13 -0.42 -0.05 0.02 -0.04 1.21 0.72 1mpwA1 ILE 162 HG23 -0.07 -0.03 -0.07 -0.04 0.93 0.72 1mpwA1 ILE 162 HD13 -0.03 -0.03 -0.06 -0.04 0.88 0.73 1mpwA1 PHE 163 H 0.08 0.59 -0.10 -0.55 8.34 8.35 1mpwA1 PHE 163 HA -0.04 0.01 0.47 -0.75 4.62 4.30 1mpwA1 PHE 163 HB2 -0.05 0.03 0.11 -0.04 3.15 3.20 1mpwA1 PHE 163 HB3 -0.05 0.13 0.12 -0.04 3.06 3.21 1mpwA1 PHE 163 HD2 -0.03 0.03 -0.11 -0.04 7.28 7.13 1mpwA1 PHE 163 HE2 -0.01 -0.02 -0.13 -0.04 7.38 7.19 1mpwA1 PHE 163 HZ -0.00 -0.04 -0.31 -0.04 7.32 6.92 1mpwA1 MET 164 H 0.07 0.81 0.01 -0.55 8.47 8.81 1mpwA1 MET 164 HA -0.10 -0.05 0.36 -0.75 4.52 3.97 1mpwA1 MET 164 HB2 0.01 0.07 0.11 -0.04 2.15 2.30 1mpwA1 MET 164 HB3 0.01 0.15 -0.03 -0.04 2.03 2.13 1mpwA1 MET 164 HG2 0.13 0.32 0.04 -0.04 2.63 3.08 1mpwA1 MET 164 HG3 0.06 -0.10 -0.10 -0.04 2.56 2.38 1mpwA1 MET 164 HE3 0.08 -0.01 -0.26 -0.04 2.10 1.87 1mpwA1 LEU 165 H -0.08 0.42 -0.49 -0.55 8.37 7.67 1mpwA1 LEU 165 HA -0.06 0.01 0.53 -0.75 4.35 4.08 1mpwA1 LEU 165 HB2 -0.04 0.17 0.18 -0.04 1.64 1.91 1mpwA1 LEU 165 HB3 -0.06 0.14 0.20 -0.04 1.64 1.88 1mpwA1 LEU 165 HG -0.02 -0.04 0.03 -0.04 1.64 1.57 1mpwA1 LEU 165 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.85 1mpwA1 LEU 165 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.79 1mpwA1 LEU 166 H -0.17 0.62 0.10 -0.55 8.37 8.37 1mpwA1 LEU 166 HA -0.11 0.02 0.45 -0.75 4.35 3.96 1mpwA1 LEU 166 HB2 -0.10 -0.00 0.17 -0.04 1.64 1.67 1mpwA1 LEU 166 HB3 -0.28 0.05 0.26 -0.04 1.64 1.63 1mpwA1 LEU 166 HG -0.17 -0.11 -0.20 -0.04 1.64 1.11 1mpwA1 LEU 166 HD13 -0.05 0.02 0.14 -0.04 0.93 1.00 1mpwA1 LEU 166 HD23 -0.00 0.06 0.05 -0.04 0.89 0.95 1mpwA1 ALA 167 H -0.52 0.93 -0.08 -0.55 8.40 8.19 1mpwA1 ALA 167 HA -0.21 -0.17 0.54 -0.75 4.34 3.75 1mpwA1 ALA 167 HB3 -0.49 -0.01 0.01 -0.04 1.41 0.88 1mpwA1 GLY 168 H -0.13 0.47 -0.66 -0.55 8.43 7.56 1mpwA1 GLY 168 HA2 -0.05 0.06 0.33 -0.51 4.01 3.84 1mpwA1 GLY 168 HA3 -0.05 -0.11 0.42 -0.51 4.01 3.76 1mpwA1 LEU 169 H -0.05 0.79 0.06 -0.55 8.37 8.62 1mpwA1 LEU 169 HA 0.03 0.20 0.95 -0.75 4.35 4.78 1mpwA1 LEU 169 HB2 0.06 -0.06 -0.02 -0.04 1.64 1.57 1mpwA1 LEU 169 HB3 0.16 -0.01 -0.03 -0.04 1.64 1.72 1mpwA1 LEU 169 HG 0.01 0.14 -0.49 -0.04 1.64 1.26 1mpwA1 LEU 169 HD13 0.21 -0.03 -0.10 -0.04 0.93 0.98 1mpwA1 LEU 169 HD23 0.09 0.02 -0.05 -0.04 0.89 0.91 1mpwA1 PRO 170 HA 0.02 0.05 0.49 -0.51 4.44 4.49 1mpwA1 PRO 170 HB2 0.03 -0.09 0.04 -0.04 2.28 2.22 1mpwA1 PRO 170 HB3 0.02 0.09 0.11 -0.04 2.02 2.20 1mpwA1 PRO 170 HG2 0.08 -0.06 0.10 -0.04 2.03 2.12 1mpwA1 PRO 170 HG3 0.04 0.09 0.08 -0.04 2.03 2.20 1mpwA1 PRO 170 HD2 0.08 0.12 0.23 -0.04 3.68 4.07 1mpwA1 PRO 170 HD3 0.03 0.22 0.18 -0.04 3.65 4.03 1mpwA1 GLU 171 H 0.02 0.18 0.18 -0.55 8.60 8.45 1mpwA1 GLU 171 HA 0.03 0.12 0.32 -0.75 4.29 4.01 1mpwA1 GLU 171 HB2 0.02 0.00 0.07 -0.04 2.09 2.14 1mpwA1 GLU 171 HB3 0.02 0.03 0.10 -0.04 1.99 2.11 1mpwA1 GLU 171 HG2 0.01 0.09 0.07 -0.04 2.34 2.47 1mpwA1 GLU 171 HG3 0.01 -0.03 0.11 -0.04 2.34 2.40 1mpwA1 GLU 172 H 0.03 0.07 -0.31 -0.55 8.60 7.85 1mpwA1 GLU 172 HA 0.03 0.12 0.37 -0.75 4.29 4.05 1mpwA1 GLU 172 HB2 0.02 0.03 0.08 -0.04 2.09 2.18 1mpwA1 GLU 172 HB3 0.02 0.00 0.06 -0.04 1.99 2.04 1mpwA1 GLU 172 HG2 0.04 -0.10 -0.06 -0.04 2.34 2.17 1mpwA1 GLU 172 HG3 0.04 0.06 -0.21 -0.04 2.34 2.19 1mpwA1 ASP 173 H 0.06 0.48 -0.39 -0.55 8.40 8.00 1mpwA1 ASP 173 HA 0.07 0.07 0.54 -0.75 4.63 4.55 1mpwA1 ASP 173 HB2 0.11 0.19 -0.01 -0.04 2.71 2.96 1mpwA1 ASP 173 HB3 0.08 -0.07 0.06 -0.04 2.70 2.73 1mpwA1 ILE 174 H 0.04 0.45 -0.35 -0.55 8.25 7.83 1mpwA1 ILE 174 HA 0.02 -0.02 0.30 -0.75 4.18 3.72 1mpwA1 ILE 174 HB 0.03 0.13 0.12 -0.04 1.89 2.12 1mpwA1 ILE 174 HG12 0.04 -0.05 -0.02 -0.04 1.49 1.41 1mpwA1 ILE 174 HG13 0.04 0.01 0.09 -0.04 1.21 1.31 1mpwA1 ILE 174 HG23 0.01 -0.02 -0.20 -0.04 0.93 0.68 1mpwA1 ILE 174 HD13 0.02 -0.00 -0.01 -0.04 0.88 0.84 1mpwA1 PRO 175 HA 0.04 0.05 0.35 -0.51 4.44 4.38 1mpwA1 PRO 175 HB2 0.05 0.02 0.02 -0.04 2.28 2.33 1mpwA1 PRO 175 HB3 0.03 0.02 0.05 -0.04 2.02 2.08 1mpwA1 PRO 175 HG2 0.03 0.06 0.05 -0.04 2.03 2.13 1mpwA1 PRO 175 HG3 0.03 0.03 0.04 -0.04 2.03 2.08 1mpwA1 PRO 175 HD2 0.04 0.34 -0.18 -0.04 3.68 3.84 1mpwA1 PRO 175 HD3 0.03 0.14 0.05 -0.04 3.65 3.83 1mpwA1 HIS 176 H 0.12 0.24 -0.30 -0.55 8.41 7.93 1mpwA1 HIS 176 HA 0.04 0.05 0.42 -0.75 4.63 4.38 1mpwA1 HIS 176 HB2 -0.00 -0.01 0.07 -0.04 3.26 3.28 1mpwA1 HIS 176 HB3 -0.04 0.12 0.14 -0.04 3.20 3.38 1mpwA1 HIS 176 HD2 -0.12 0.02 -0.11 -0.04 6.97 6.72 1mpwA1 HIS 176 HE1 0.04 -0.01 -0.04 -0.04 7.75 7.69 1mpwA1 LEU 177 H -0.01 0.56 0.03 -0.55 8.37 8.40 1mpwA1 LEU 177 HA -0.22 0.01 0.38 -0.75 4.35 3.76 1mpwA1 LEU 177 HB2 -0.09 0.07 0.06 -0.04 1.64 1.64 1mpwA1 LEU 177 HB3 -0.14 -0.03 -0.02 -0.04 1.64 1.41 1mpwA1 LEU 177 HG -0.30 0.13 0.04 -0.04 1.64 1.46 1mpwA1 LEU 177 HD13 -0.27 -0.01 -0.09 -0.04 0.93 0.52 1mpwA1 LEU 177 HD23 -0.87 -0.01 -0.02 -0.04 0.89 -0.06 1mpwA1 LYS 178 H -0.02 0.75 -0.13 -0.55 8.42 8.47 1mpwA1 LYS 178 HA -0.05 0.01 0.35 -0.75 4.32 3.87 1mpwA1 LYS 178 HB2 -0.01 -0.02 0.05 -0.04 1.87 1.86 1mpwA1 LYS 178 HB3 0.02 0.09 0.03 -0.04 1.79 1.89 1mpwA1 LYS 178 HG2 0.00 -0.02 -0.05 -0.04 1.46 1.36 1mpwA1 LYS 178 HG3 0.01 -0.02 -0.19 -0.04 1.46 1.22 1mpwA1 LYS 178 HD2 -0.03 -0.12 0.08 -0.04 1.69 1.58 1mpwA1 LYS 178 HD3 -0.02 0.07 0.06 -0.04 1.68 1.75 1mpwA1 LYS 178 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.92 1mpwA1 LYS 178 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.87 1mpwA1 TYR 179 H 0.07 0.41 -0.33 -0.55 8.29 7.89 1mpwA1 TYR 179 HA -0.04 0.03 0.41 -0.75 4.56 4.21 1mpwA1 TYR 179 HB2 -0.03 -0.00 0.11 -0.04 3.06 3.09 1mpwA1 TYR 179 HB3 -0.10 0.18 0.22 -0.04 2.98 3.24 1mpwA1 TYR 179 HD2 -0.09 0.04 -0.06 -0.04 7.15 7.00 1mpwA1 TYR 179 HE2 -0.03 -0.03 -0.08 -0.04 6.85 6.67 1mpwA1 LEU 180 H -0.13 0.48 -0.13 -0.55 8.37 8.04 1mpwA1 LEU 180 HA -0.32 -0.03 0.35 -0.75 4.35 3.60 1mpwA1 LEU 180 HB2 -0.20 0.11 0.15 -0.04 1.64 1.67 1mpwA1 LEU 180 HB3 -0.18 0.01 -0.01 -0.04 1.64 1.42 1mpwA1 LEU 180 HG -0.41 0.20 0.04 -0.04 1.64 1.43 1mpwA1 LEU 180 HD13 -0.21 -0.01 -0.15 -0.04 0.93 0.52 1mpwA1 LEU 180 HD23 -0.07 -0.02 -0.01 -0.04 0.89 0.76 1mpwA1 THR 181 H -0.14 0.69 -0.09 -0.55 8.28 8.19 1mpwA1 THR 181 HA -0.07 -0.01 0.33 -0.75 4.39 3.88 1mpwA1 THR 181 HB -0.08 0.13 0.13 -0.04 4.32 4.46 1mpwA1 THR 181 HG23 -0.03 -0.02 -0.25 -0.04 1.22 0.88 1mpwA1 ASP 182 H -0.10 0.58 -0.20 -0.55 8.40 8.13 1mpwA1 ASP 182 HA 0.01 -0.00 0.40 -0.75 4.63 4.28 1mpwA1 ASP 182 HB2 -0.12 0.12 0.07 -0.04 2.71 2.73 1mpwA1 ASP 182 HB3 -0.03 -0.02 0.02 -0.04 2.70 2.63 1mpwA1 GLN 183 H -0.23 0.50 -0.43 -0.55 8.47 7.77 1mpwA1 GLN 183 HA -0.10 -0.08 0.34 -0.75 4.36 3.77 1mpwA1 GLN 183 HB2 -0.22 0.21 0.06 -0.04 2.15 2.16 1mpwA1 GLN 183 HB3 -0.12 -0.08 -0.02 -0.04 2.02 1.77 1mpwA1 GLN 183 HG2 -0.95 0.35 0.01 -0.04 2.40 1.77 1mpwA1 GLN 183 HG3 -0.40 -0.12 -0.06 -0.04 2.39 1.77 1mpwA1 GLN 183 HE21 -0.16 -0.02 -0.06 -0.04 6.97 6.69 1mpwA1 GLN 183 HE22 -0.72 0.30 0.01 -0.04 7.69 7.24 1mpwA1 MET 184 H 0.04 0.40 -0.51 -0.55 8.47 7.86 1mpwA1 MET 184 HA 0.43 0.04 0.69 -0.75 4.52 4.93 1mpwA1 MET 184 HB2 0.18 0.28 0.13 -0.04 2.15 2.70 1mpwA1 MET 184 HB3 0.61 -0.06 -0.02 -0.04 2.03 2.51 1mpwA1 MET 184 HG2 -0.32 -0.08 -0.02 -0.04 2.63 2.16 1mpwA1 MET 184 HG3 -0.12 0.06 -0.12 -0.04 2.56 2.33 1mpwA1 MET 184 HE3 -0.74 -0.03 -0.14 -0.04 2.10 1.15 1mpwA1 THR 185 H 0.18 0.20 -0.07 -0.55 8.28 8.04 1mpwA1 THR 185 HA 0.25 0.08 0.86 -0.75 4.39 4.84 1mpwA1 THR 185 HB 0.12 -0.07 0.08 -0.04 4.32 4.41 1mpwA1 THR 185 HG23 0.23 0.02 -0.06 -0.04 1.22 1.37 1mpwA1 ARG 186 H 0.11 0.57 0.06 -0.55 8.46 8.64 1mpwA1 ARG 186 HA 0.22 0.16 0.80 -0.75 4.34 4.76 1mpwA1 ARG 186 HB2 0.08 -0.04 0.12 -0.04 1.90 2.02 1mpwA1 ARG 186 HB3 0.11 0.00 0.05 -0.04 1.80 1.93 1mpwA1 ARG 186 HG2 0.16 0.07 -0.35 -0.04 1.67 1.51 1mpwA1 ARG 186 HG3 0.12 -0.14 -0.50 -0.04 1.67 1.11 1mpwA1 ARG 186 HD2 0.10 -0.09 -0.20 -0.04 3.22 2.99 1mpwA1 ARG 186 HD3 0.11 0.12 -0.15 -0.04 3.22 3.25 1mpwA1 PRO 187 HA -0.03 -0.08 0.54 -0.51 4.44 4.36 1mpwA1 PRO 187 HB2 -0.08 -0.14 0.07 -0.04 2.28 2.09 1mpwA1 PRO 187 HB3 -0.02 0.29 0.22 -0.04 2.02 2.47 1mpwA1 PRO 187 HG2 -0.39 -0.00 0.09 -0.04 2.03 1.69 1mpwA1 PRO 187 HG3 -0.22 -0.01 0.06 -0.04 2.03 1.82 1mpwA1 PRO 187 HD2 0.04 0.18 -0.22 -0.04 3.68 3.64 1mpwA1 PRO 187 HD3 0.09 0.21 -0.40 -0.04 3.65 3.51 1mpwA1 ASP 188 H -0.02 0.11 0.23 -0.55 8.40 8.17 1mpwA1 ASP 188 HA 0.01 0.23 0.65 -0.75 4.63 4.77 1mpwA1 ASP 188 HB2 0.03 0.01 0.18 -0.04 2.71 2.89 1mpwA1 ASP 188 HB3 0.03 0.10 0.13 -0.04 2.70 2.92 1mpwA1 GLY 189 H -0.02 0.03 -0.30 -0.55 8.43 7.60 1mpwA1 GLY 189 HA2 -0.02 0.04 0.23 -0.51 4.01 3.76 1mpwA1 GLY 189 HA3 -0.00 0.23 0.63 -0.51 4.01 4.36 1mpwA1 SER 190 H 0.04 0.09 -0.22 -0.55 8.46 7.82 1mpwA1 SER 190 HA 0.04 0.14 0.46 -0.75 4.49 4.38 1mpwA1 SER 190 HB2 0.08 0.01 0.10 -0.04 3.95 4.10 1mpwA1 SER 190 HB3 0.08 0.04 0.02 -0.04 3.93 4.03 1mpwA1 MET 191 H 0.02 0.08 -0.50 -0.55 8.47 7.53 1mpwA1 MET 191 HA 0.03 0.05 0.57 -0.75 4.52 4.42 1mpwA1 MET 191 HB2 0.10 0.13 -0.43 -0.04 2.15 1.91 1mpwA1 MET 191 HB3 -0.02 -0.03 -0.11 -0.04 2.03 1.84 1mpwA1 MET 191 HG2 -0.04 0.05 -0.18 -0.04 2.63 2.42 1mpwA1 MET 191 HG3 0.01 -0.09 -0.02 -0.04 2.56 2.43 1mpwA1 MET 191 HE3 0.02 -0.04 -0.27 -0.04 2.10 1.77 1mpwA1 THR 192 H 0.01 0.09 0.10 -0.55 8.28 7.93 1mpwA1 THR 192 HA 0.04 0.25 0.67 -0.75 4.39 4.60 1mpwA1 THR 192 HB 0.08 -0.04 0.13 -0.04 4.32 4.45 1mpwA1 THR 192 HG23 0.03 0.05 0.02 -0.04 1.22 1.27 1mpwA1 PHE 193 H 0.21 0.20 0.15 -0.55 8.34 8.35 1mpwA1 PHE 193 HA 0.03 0.19 0.35 -0.75 4.62 4.44 1mpwA1 PHE 193 HB2 0.14 0.12 0.16 -0.04 3.15 3.53 1mpwA1 PHE 193 HB3 0.06 -0.10 0.11 -0.04 3.06 3.09 1mpwA1 PHE 193 HD2 0.12 0.03 -0.05 -0.04 7.28 7.34 1mpwA1 PHE 193 HE2 -0.17 0.04 -0.21 -0.04 7.38 6.99 1mpwA1 PHE 193 HZ -0.48 -0.04 -0.06 -0.04 7.32 6.70 1mpwA1 ALA 194 H 0.13 0.06 -0.20 -0.55 8.40 7.84 1mpwA1 ALA 194 HA -0.10 0.14 0.32 -0.75 4.34 3.95 1mpwA1 ALA 194 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 1mpwA1 GLU 195 H -0.03 0.03 -0.27 -0.55 8.60 7.79 1mpwA1 GLU 195 HA -0.05 0.05 0.43 -0.75 4.29 3.97 1mpwA1 GLU 195 HB2 -0.02 0.01 0.12 -0.04 2.09 2.16 1mpwA1 GLU 195 HB3 -0.00 0.06 0.02 -0.04 1.99 2.03 1mpwA1 GLU 195 HG2 0.00 0.06 0.02 -0.04 2.34 2.39 1mpwA1 GLU 195 HG3 -0.00 -0.08 0.02 -0.04 2.34 2.24 1mpwA1 ALA 196 H -0.13 0.65 -0.17 -0.55 8.40 8.20 1mpwA1 ALA 196 HA -0.12 0.01 0.37 -0.75 4.34 3.85 1mpwA1 ALA 196 HB3 -0.21 0.05 -0.03 -0.04 1.41 1.18 1mpwA1 LYS 197 H -0.44 0.58 -0.22 -0.55 8.42 7.78 1mpwA1 LYS 197 HA -0.45 0.04 0.42 -0.75 4.32 3.58 1mpwA1 LYS 197 HB2 -0.96 0.07 0.05 -0.04 1.87 0.99 1mpwA1 LYS 197 HB3 -0.54 0.08 0.11 -0.04 1.79 1.39 1mpwA1 LYS 197 HG2 -1.50 -0.08 -0.12 -0.04 1.46 -0.28 1mpwA1 LYS 197 HG3 -1.03 -0.03 -0.01 -0.04 1.46 0.35 1mpwA1 LYS 197 HD2 -0.81 -0.09 0.00 -0.04 1.69 0.75 1mpwA1 LYS 197 HD3 -0.69 0.04 -0.02 -0.04 1.68 0.97 1mpwA1 LYS 197 HE2 -0.27 -0.03 0.01 -0.04 2.99 2.66 1mpwA1 LYS 197 HE3 -0.37 -0.06 -0.08 -0.04 2.99 2.44 1mpwA1 GLU 198 H -0.22 0.63 -0.03 -0.55 8.60 8.43 1mpwA1 GLU 198 HA -0.07 0.01 0.39 -0.75 4.29 3.87 1mpwA1 GLU 198 HB2 -0.07 0.13 0.15 -0.04 2.09 2.27 1mpwA1 GLU 198 HB3 -0.03 0.03 0.07 -0.04 1.99 2.02 1mpwA1 GLU 198 HG2 0.01 -0.01 -0.00 -0.04 2.34 2.30 1mpwA1 GLU 198 HG3 0.03 -0.03 -0.01 -0.04 2.34 2.29 1mpwA1 ALA 199 H -0.07 0.58 -0.26 -0.55 8.40 8.11 1mpwA1 ALA 199 HA 0.07 0.01 0.44 -0.75 4.34 4.10 1mpwA1 ALA 199 HB3 0.06 0.03 0.06 -0.04 1.41 1.51 1mpwA1 LEU 200 H -0.11 0.40 -0.33 -0.55 8.37 7.78 1mpwA1 LEU 200 HA 0.06 0.01 0.47 -0.75 4.35 4.14 1mpwA1 LEU 200 HB2 -0.10 0.06 0.09 -0.04 1.64 1.65 1mpwA1 LEU 200 HB3 -0.16 0.10 0.16 -0.04 1.64 1.70 1mpwA1 LEU 200 HG 0.13 -0.06 -0.07 -0.04 1.64 1.60 1mpwA1 LEU 200 HD13 -0.04 -0.01 0.02 -0.04 0.93 0.86 1mpwA1 LEU 200 HD23 -0.02 0.02 -0.01 -0.04 0.89 0.83 1mpwA1 TYR 201 H -0.02 0.67 -0.08 -0.55 8.29 8.31 1mpwA1 TYR 201 HA 0.05 -0.01 0.48 -0.75 4.56 4.33 1mpwA1 TYR 201 HB2 -0.02 0.10 0.17 -0.04 3.06 3.26 1mpwA1 TYR 201 HB3 -0.01 -0.08 0.03 -0.04 2.98 2.88 1mpwA1 TYR 201 HD2 -0.02 -0.01 -0.13 -0.04 7.15 6.95 1mpwA1 TYR 201 HE2 -0.02 0.01 -0.08 -0.04 6.85 6.71 1mpwA1 ASP 202 H 0.14 0.48 -0.24 -0.55 8.40 8.24 1mpwA1 ASP 202 HA 0.08 -0.02 0.38 -0.75 4.63 4.32 1mpwA1 ASP 202 HB2 0.08 0.04 0.10 -0.04 2.71 2.89 1mpwA1 ASP 202 HB3 0.12 0.11 0.12 -0.04 2.70 3.00 1mpwA1 TYR 203 H 0.25 0.49 -0.20 -0.55 8.29 8.29 1mpwA1 TYR 203 HA 0.05 0.01 0.45 -0.75 4.56 4.32 1mpwA1 TYR 203 HB2 0.14 0.01 0.12 -0.04 3.06 3.30 1mpwA1 TYR 203 HB3 0.10 0.12 0.19 -0.04 2.98 3.35 1mpwA1 TYR 203 HD2 0.08 0.00 -0.06 -0.04 7.15 7.13 1mpwA1 TYR 203 HE2 0.06 -0.02 -0.04 -0.04 6.85 6.81 1mpwA1 LEU 204 H 0.25 0.40 -0.17 -0.55 8.37 8.31 1mpwA1 LEU 204 HA -0.07 0.02 0.39 -0.75 4.35 3.93 1mpwA1 LEU 204 HB2 0.20 0.20 0.19 -0.04 1.64 2.19 1mpwA1 LEU 204 HB3 0.07 -0.06 -0.02 -0.04 1.64 1.59 1mpwA1 LEU 204 HG 0.13 -0.05 -0.04 -0.04 1.64 1.63 1mpwA1 LEU 204 HD13 0.28 -0.01 -0.06 -0.04 0.93 1.10 1mpwA1 LEU 204 HD23 0.25 0.05 -0.11 -0.04 0.89 1.04 1mpwA1 ILE 205 H 0.04 0.57 0.02 -0.55 8.25 8.32 1mpwA1 ILE 205 HA -0.02 -0.08 0.34 -0.75 4.18 3.66 1mpwA1 ILE 205 HB 0.01 0.17 0.12 -0.04 1.89 2.14 1mpwA1 ILE 205 HG12 -0.04 -0.12 0.05 -0.04 1.49 1.34 1mpwA1 ILE 205 HG13 0.00 0.24 0.15 -0.04 1.21 1.56 1mpwA1 ILE 205 HG23 -0.02 -0.02 -0.17 -0.04 0.93 0.68 1mpwA1 ILE 205 HD13 -0.00 -0.02 -0.04 -0.04 0.88 0.77 1mpwA1 PRO 206 HA -0.04 0.03 0.59 -0.51 4.44 4.52 1mpwA1 PRO 206 HB2 -0.07 0.05 -0.01 -0.04 2.28 2.21 1mpwA1 PRO 206 HB3 -0.04 -0.02 0.11 -0.04 2.02 2.02 1mpwA1 PRO 206 HG2 -0.05 0.07 0.06 -0.04 2.03 2.07 1mpwA1 PRO 206 HG3 -0.03 -0.05 0.04 -0.04 2.03 1.96 1mpwA1 PRO 206 HD2 -0.09 0.41 -0.20 -0.04 3.68 3.75 1mpwA1 PRO 206 HD3 -0.02 0.18 -0.04 -0.04 3.65 3.73 1mpwA1 ILE 207 H -0.11 0.71 -0.08 -0.55 8.25 8.22 1mpwA1 ILE 207 HA -0.08 0.06 0.63 -0.75 4.18 4.03 1mpwA1 ILE 207 HB -0.13 0.07 0.20 -0.04 1.89 1.99 1mpwA1 ILE 207 HG12 -0.18 -0.04 0.04 -0.04 1.49 1.27 1mpwA1 ILE 207 HG13 -0.26 0.03 0.06 -0.04 1.21 1.00 1mpwA1 ILE 207 HG23 -0.06 -0.02 -0.07 -0.04 0.93 0.75 1mpwA1 ILE 207 HD13 -0.65 -0.01 -0.03 -0.04 0.88 0.15 1mpwA1 ILE 208 H -0.04 0.51 -0.06 -0.55 8.25 8.11 1mpwA1 ILE 208 HA -0.02 0.05 0.37 -0.75 4.18 3.83 1mpwA1 ILE 208 HB -0.02 0.04 -0.02 -0.04 1.89 1.85 1mpwA1 ILE 208 HG12 0.00 0.02 -0.07 -0.04 1.49 1.41 1mpwA1 ILE 208 HG13 0.00 -0.01 -0.10 -0.04 1.21 1.07 1mpwA1 ILE 208 HG23 -0.02 0.01 -0.16 -0.04 0.93 0.72 1mpwA1 ILE 208 HD13 0.01 -0.02 -0.23 -0.04 0.88 0.60 1mpwA1 GLU 209 H -0.03 0.52 -0.12 -0.55 8.60 8.42 1mpwA1 GLU 209 HA -0.02 0.05 0.49 -0.75 4.29 4.06 1mpwA1 GLU 209 HB2 -0.02 -0.06 0.09 -0.04 2.09 2.06 1mpwA1 GLU 209 HB3 -0.03 0.16 0.19 -0.04 1.99 2.28 1mpwA1 GLU 209 HG2 -0.02 -0.02 -0.02 -0.04 2.34 2.24 1mpwA1 GLU 209 HG3 -0.02 0.07 -0.43 -0.04 2.34 1.91 1mpwA1 GLN 210 H -0.03 0.42 -0.31 -0.55 8.47 8.00 1mpwA1 GLN 210 HA -0.02 0.01 0.45 -0.75 4.36 4.04 1mpwA1 GLN 210 HB2 -0.04 0.17 0.31 -0.04 2.15 2.54 1mpwA1 GLN 210 HB3 -0.03 -0.03 0.02 -0.04 2.02 1.94 1mpwA1 GLN 210 HG2 -0.04 -0.04 0.06 -0.04 2.40 2.33 1mpwA1 GLN 210 HG3 -0.03 -0.06 0.07 -0.04 2.39 2.33 1mpwA1 GLN 210 HE21 -0.02 -0.06 -0.04 -0.04 6.97 6.81 1mpwA1 GLN 210 HE22 -0.02 0.00 -0.08 -0.04 7.69 7.54 1mpwA1 ARG 211 H -0.02 0.43 -0.23 -0.55 8.46 8.08 1mpwA1 ARG 211 HA -0.02 0.26 0.53 -0.75 4.34 4.36 1mpwA1 ARG 211 HB2 -0.02 0.06 0.01 -0.04 1.90 1.91 1mpwA1 ARG 211 HB3 -0.01 -0.15 0.07 -0.04 1.80 1.66 1mpwA1 ARG 211 HG2 -0.02 -0.08 0.04 -0.04 1.67 1.57 1mpwA1 ARG 211 HG3 -0.02 0.03 -0.04 -0.04 1.67 1.59 1mpwA1 ARG 211 HD2 -0.03 0.19 -0.10 -0.04 3.22 3.25 1mpwA1 ARG 211 HD3 -0.02 -0.14 -0.15 -0.04 3.22 2.87 1mpwA1 ARG 212 H -0.01 0.28 -0.45 -0.55 8.46 7.72 1mpwA1 ARG 212 HA -0.01 0.13 0.61 -0.75 4.34 4.31 1mpwA1 ARG 212 HB2 -0.01 0.06 0.16 -0.04 1.90 2.07 1mpwA1 ARG 212 HB3 -0.01 -0.05 -0.04 -0.04 1.80 1.66 1mpwA1 ARG 212 HG2 -0.01 0.10 -0.06 -0.04 1.67 1.66 1mpwA1 ARG 212 HG3 -0.01 -0.08 -0.13 -0.04 1.67 1.41 1mpwA1 ARG 212 HD2 -0.01 -0.07 -0.04 -0.04 3.22 3.06 1mpwA1 ARG 212 HD3 -0.01 -0.03 -0.09 -0.04 3.22 3.04 1mpwA1 GLN 213 H -0.01 0.26 -0.25 -0.55 8.47 7.92 1mpwA1 GLN 213 HA -0.01 0.03 0.47 -0.75 4.36 4.09 1mpwA1 GLN 213 HB2 -0.01 0.13 0.15 -0.04 2.15 2.37 1mpwA1 GLN 213 HB3 -0.01 -0.07 0.00 -0.04 2.02 1.91 1mpwA1 GLN 213 HG2 -0.01 -0.06 0.04 -0.04 2.40 2.33 1mpwA1 GLN 213 HG3 -0.01 0.09 0.05 -0.04 2.39 2.47 1mpwA1 GLN 213 HE21 -0.01 -0.05 -0.02 -0.04 6.97 6.85 1mpwA1 GLN 213 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.59 1mpwA1 LYS 214 H -0.01 0.10 -0.54 -0.55 8.42 7.41 1mpwA1 LYS 214 HA -0.01 0.11 0.58 -0.75 4.32 4.24 1mpwA1 LYS 214 HB2 -0.01 -0.01 -0.27 -0.04 1.87 1.54 1mpwA1 LYS 214 HB3 -0.01 0.03 0.13 -0.04 1.79 1.90 1mpwA1 LYS 214 HG2 -0.01 -0.02 -0.06 -0.04 1.46 1.33 1mpwA1 LYS 214 HG3 -0.01 0.02 0.03 -0.04 1.46 1.46 1mpwA1 LYS 214 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1mpwA1 LYS 214 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.60 1mpwA1 LYS 214 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1mpwA1 LYS 214 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.94 1mpwA1 PRO 215 HA -0.01 0.04 0.55 -0.51 4.44 4.51 1mpwA1 PRO 215 HB2 -0.01 -0.06 0.10 -0.04 2.28 2.27 1mpwA1 PRO 215 HB3 -0.01 0.04 0.07 -0.04 2.02 2.08 1mpwA1 PRO 215 HG2 -0.01 -0.01 0.02 -0.04 2.03 1.99 1mpwA1 PRO 215 HG3 -0.01 0.17 0.03 -0.04 2.03 2.18 1mpwA1 PRO 215 HD2 -0.01 0.04 0.05 -0.04 3.68 3.72 1mpwA1 PRO 215 HD3 -0.01 0.19 -0.49 -0.04 3.65 3.29 1mpwA1 GLY 216 H -0.01 0.04 0.23 -0.55 8.43 8.14 1mpwA1 GLY 216 HA2 -0.01 0.21 0.82 -0.51 4.01 4.52 1mpwA1 GLY 216 HA3 -0.02 -0.04 0.42 -0.51 4.01 3.87 1mpwA1 THR 217 H -0.02 0.15 0.09 -0.55 8.28 7.96 1mpwA1 THR 217 HA -0.01 0.26 0.91 -0.75 4.39 4.79 1mpwA1 THR 217 HB -0.01 0.02 0.18 -0.04 4.32 4.46 1mpwA1 THR 217 HG23 -0.01 0.01 -0.19 -0.04 1.22 0.99 1mpwA1 ASP 218 H -0.02 0.00 -0.04 -0.55 8.40 7.79 1mpwA1 ASP 218 HA -0.05 0.33 0.82 -0.75 4.63 4.98 1mpwA1 ASP 218 HB2 -0.06 0.08 -0.20 -0.04 2.71 2.49 1mpwA1 ASP 218 HB3 -0.04 0.04 0.01 -0.04 2.70 2.67 1mpwA1 ALA 219 H -0.08 0.74 0.27 -0.55 8.40 8.79 1mpwA1 ALA 219 HA -0.02 0.08 0.36 -0.75 4.34 4.00 1mpwA1 ALA 219 HB3 -0.05 0.02 0.01 -0.04 1.41 1.35 1mpwA1 ILE 220 H -0.04 0.17 -0.29 -0.55 8.25 7.54 1mpwA1 ILE 220 HA 0.02 0.08 0.44 -0.75 4.18 3.96 1mpwA1 ILE 220 HB -0.01 0.07 0.07 -0.04 1.89 1.98 1mpwA1 ILE 220 HG12 0.04 -0.05 -0.03 -0.04 1.49 1.41 1mpwA1 ILE 220 HG13 -0.02 0.01 0.06 -0.04 1.21 1.22 1mpwA1 ILE 220 HG23 0.01 -0.00 -0.18 -0.04 0.93 0.72 1mpwA1 ILE 220 HD13 0.06 0.02 -0.03 -0.04 0.88 0.89 1mpwA1 SER 221 H -0.02 0.08 -0.15 -0.55 8.46 7.83 1mpwA1 SER 221 HA -0.01 0.08 0.29 -0.75 4.49 4.09 1mpwA1 SER 221 HB2 -0.01 0.07 -0.07 -0.04 3.95 3.90 1mpwA1 SER 221 HB3 -0.01 0.10 0.09 -0.04 3.93 4.07 1mpwA1 ILE 222 H -0.01 0.47 -0.27 -0.55 8.25 7.90 1mpwA1 ILE 222 HA -0.00 0.04 0.20 -0.75 4.18 3.67 1mpwA1 ILE 222 HB 0.00 0.08 -0.05 -0.04 1.89 1.89 1mpwA1 ILE 222 HG12 -0.01 0.38 -0.16 -0.04 1.49 1.66 1mpwA1 ILE 222 HG13 -0.01 -0.02 -0.15 -0.04 1.21 0.99 1mpwA1 ILE 222 HG23 0.00 -0.01 -0.09 -0.04 0.93 0.78 1mpwA1 ILE 222 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.75 1mpwA1 VAL 223 H 0.01 0.40 -0.42 -0.55 8.24 7.68 1mpwA1 VAL 223 HA 0.03 0.06 0.62 -0.75 4.13 4.07 1mpwA1 VAL 223 HB 0.03 0.08 0.19 -0.04 2.12 2.38 1mpwA1 VAL 223 HG13 0.05 -0.04 -0.12 -0.04 0.97 0.83 1mpwA1 VAL 223 HG23 0.04 0.04 -0.02 -0.04 0.95 0.97 1mpwA1 ALA 224 H 0.01 0.58 0.07 -0.55 8.40 8.52 1mpwA1 ALA 224 HA 0.01 -0.05 0.30 -0.75 4.34 3.84 1mpwA1 ALA 224 HB3 -0.00 -0.03 0.03 -0.04 1.41 1.37 1mpwA1 ASN 225 H 0.00 0.51 -0.43 -0.55 8.53 8.07 1mpwA1 ASN 225 HA -0.00 0.14 0.87 -0.75 4.76 5.01 1mpwA1 ASN 225 HB2 -0.00 0.10 0.00 -0.04 2.88 2.94 1mpwA1 ASN 225 HB3 -0.01 -0.09 0.11 -0.04 2.79 2.77 1mpwA1 ASN 225 HD21 -0.01 0.32 0.17 -0.04 7.03 7.46 1mpwA1 ASN 225 HD22 -0.01 -0.07 0.00 -0.04 7.74 7.62 1mpwA1 GLY 226 H 0.01 0.36 -0.25 -0.55 8.43 8.00 1mpwA1 GLY 226 HA2 -0.01 0.02 0.47 -0.51 4.01 3.98 1mpwA1 GLY 226 HA3 0.00 0.04 0.41 -0.51 4.01 3.96 1mpwA1 GLN 227 H -0.02 0.14 0.19 -0.55 8.47 8.24 1mpwA1 GLN 227 HA -0.03 0.28 0.94 -0.75 4.36 4.80 1mpwA1 GLN 227 HB2 -0.04 -0.15 -0.15 -0.04 2.15 1.77 1mpwA1 GLN 227 HB3 -0.04 0.04 -0.42 -0.04 2.02 1.57 1mpwA1 GLN 227 HG2 -0.02 0.16 -0.49 -0.04 2.40 2.01 1mpwA1 GLN 227 HG3 -0.02 -0.04 -0.10 -0.04 2.39 2.19 1mpwA1 GLN 227 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.86 1mpwA1 GLN 227 HE22 -0.02 -0.03 -0.05 -0.04 7.69 7.55 1mpwA1 VAL 228 H -0.09 0.86 0.15 -0.55 8.24 8.61 1mpwA1 VAL 228 HA -0.17 0.21 0.96 -0.75 4.13 4.38 1mpwA1 VAL 228 HB -0.57 -0.08 -0.11 -0.04 2.12 1.32 1mpwA1 VAL 228 HG13 -0.35 0.03 -0.20 -0.04 0.97 0.40 1mpwA1 VAL 228 HG23 -0.23 0.02 -0.03 -0.04 0.95 0.66 1mpwA1 ASN 229 H -0.11 0.23 0.13 -0.55 8.53 8.23 1mpwA1 ASN 229 HA -0.07 0.03 0.33 -0.75 4.76 4.30 1mpwA1 ASN 229 HB2 -0.13 0.01 -0.29 -0.04 2.88 2.43 1mpwA1 ASN 229 HB3 -0.07 0.04 0.27 -0.04 2.79 2.99 1mpwA1 ASN 229 HD21 -0.05 -0.01 0.03 -0.04 7.03 6.96 1mpwA1 ASN 229 HD22 -0.05 0.03 0.05 -0.04 7.74 7.72 1mpwA1 GLY 230 H -0.06 0.05 -0.51 -0.55 8.43 7.36 1mpwA1 GLY 230 HA2 -0.03 -0.02 0.25 -0.51 4.01 3.70 1mpwA1 GLY 230 HA3 -0.04 0.17 0.66 -0.51 4.01 4.29 1mpwA1 ARG 231 H -0.06 0.56 -0.24 -0.55 8.46 8.16 1mpwA1 ARG 231 HA -0.03 0.24 0.96 -0.75 4.34 4.76 1mpwA1 ARG 231 HB2 -0.02 0.05 0.10 -0.04 1.90 1.98 1mpwA1 ARG 231 HB3 -0.03 -0.04 0.01 -0.04 1.80 1.70 1mpwA1 ARG 231 HG2 -0.04 -0.06 0.01 -0.04 1.67 1.54 1mpwA1 ARG 231 HG3 -0.07 0.23 0.09 -0.04 1.67 1.88 1mpwA1 ARG 231 HD2 -0.06 -0.08 -0.26 -0.04 3.22 2.78 1mpwA1 ARG 231 HD3 -0.02 0.07 -0.10 -0.04 3.22 3.13 1mpwA1 PRO 232 HA -0.01 0.21 0.59 -0.51 4.44 4.71 1mpwA1 PRO 232 HB2 -0.00 -0.03 0.01 -0.04 2.28 2.22 1mpwA1 PRO 232 HB3 -0.01 0.12 0.10 -0.04 2.02 2.20 1mpwA1 PRO 232 HG2 -0.01 -0.01 0.09 -0.04 2.03 2.07 1mpwA1 PRO 232 HG3 -0.01 0.07 0.09 -0.04 2.03 2.14 1mpwA1 PRO 232 HD2 -0.01 0.05 0.19 -0.04 3.68 3.86 1mpwA1 PRO 232 HD3 -0.02 0.11 0.28 -0.04 3.65 3.98 1mpwA1 ILE 233 H 0.00 0.54 0.23 -0.55 8.25 8.47 1mpwA1 ILE 233 HA 0.05 -0.06 0.47 -0.75 4.18 3.88 1mpwA1 ILE 233 HB 0.03 0.03 -0.06 -0.04 1.89 1.86 1mpwA1 ILE 233 HG12 0.10 -0.06 -0.03 -0.04 1.49 1.45 1mpwA1 ILE 233 HG13 0.18 -0.09 -0.02 -0.04 1.21 1.24 1mpwA1 ILE 233 HG23 0.03 0.10 -0.14 -0.04 0.93 0.88 1mpwA1 ILE 233 HD13 0.13 0.01 -0.20 -0.04 0.88 0.78 1mpwA1 THR 234 H 0.07 -0.01 0.16 -0.55 8.28 7.95 1mpwA1 THR 234 HA 0.01 0.22 0.54 -0.75 4.39 4.41 1mpwA1 THR 234 HB 0.01 -0.02 0.18 -0.04 4.32 4.45 1mpwA1 THR 234 HG23 0.04 0.05 0.07 -0.04 1.22 1.34 1mpwA1 SER 235 H -0.01 0.16 0.17 -0.55 8.46 8.24 1mpwA1 SER 235 HA -0.01 0.23 0.45 -0.75 4.49 4.40 1mpwA1 SER 235 HB2 -0.02 -0.08 0.18 -0.04 3.95 3.99 1mpwA1 SER 235 HB3 -0.03 0.02 -0.04 -0.04 3.93 3.83 1mpwA1 ASP 236 H -0.03 0.10 0.03 -0.55 8.40 7.95 1mpwA1 ASP 236 HA -0.12 0.10 0.39 -0.75 4.63 4.25 1mpwA1 ASP 236 HB2 -0.05 0.01 0.12 -0.04 2.71 2.75 1mpwA1 ASP 236 HB3 -0.05 0.02 -0.01 -0.04 2.70 2.62 1mpwA1 GLU 237 H -0.01 0.03 -0.42 -0.55 8.60 7.65 1mpwA1 GLU 237 HA -0.07 0.10 0.41 -0.75 4.29 3.98 1mpwA1 GLU 237 HB2 0.09 -0.06 0.09 -0.04 2.09 2.17 1mpwA1 GLU 237 HB3 0.17 0.07 -0.04 -0.04 1.99 2.15 1mpwA1 GLU 237 HG2 -0.01 0.06 0.01 -0.04 2.34 2.35 1mpwA1 GLU 237 HG3 0.01 -0.05 -0.02 -0.04 2.34 2.24 1mpwA1 ALA 238 H 0.00 0.40 -0.39 -0.55 8.40 7.86 1mpwA1 ALA 238 HA 0.04 0.04 0.29 -0.75 4.34 3.96 1mpwA1 ALA 238 HB3 0.01 0.07 0.01 -0.04 1.41 1.46 1mpwA1 LYS 239 H -0.07 0.40 -0.25 -0.55 8.42 7.94 1mpwA1 LYS 239 HA -0.03 0.01 0.42 -0.75 4.32 3.96 1mpwA1 LYS 239 HB2 -0.14 0.03 0.09 -0.04 1.87 1.81 1mpwA1 LYS 239 HB3 -0.30 0.12 0.18 -0.04 1.79 1.75 1mpwA1 LYS 239 HG2 -0.58 -0.03 -0.12 -0.04 1.46 0.69 1mpwA1 LYS 239 HG3 -0.12 -0.02 0.07 -0.04 1.46 1.36 1mpwA1 LYS 239 HD2 -0.35 -0.01 0.02 -0.04 1.69 1.31 1mpwA1 LYS 239 HD3 -0.25 -0.03 0.01 -0.04 1.68 1.37 1mpwA1 LYS 239 HE2 -0.51 0.04 0.05 -0.04 2.99 2.53 1mpwA1 LYS 239 HE3 -1.88 -0.00 -0.10 -0.04 2.99 0.97 1mpwA1 ARG 240 H -0.16 0.53 -0.09 -0.55 8.46 8.18 1mpwA1 ARG 240 HA 0.10 0.01 0.35 -0.75 4.34 4.05 1mpwA1 ARG 240 HB2 -0.10 0.09 0.12 -0.04 1.90 1.98 1mpwA1 ARG 240 HB3 -0.03 0.02 0.06 -0.04 1.80 1.81 1mpwA1 ARG 240 HG2 -0.14 -0.02 -0.05 -0.04 1.67 1.42 1mpwA1 ARG 240 HG3 -0.33 -0.02 0.06 -0.04 1.67 1.34 1mpwA1 ARG 240 HD2 -0.14 -0.08 -0.05 -0.04 3.22 2.91 1mpwA1 ARG 240 HD3 -0.13 -0.06 -0.08 -0.04 3.22 2.91 1mpwA1 MET 241 H 0.02 0.40 -0.35 -0.55 8.47 7.99 1mpwA1 MET 241 HA 0.06 0.47 0.80 -0.75 4.52 5.09 1mpwA1 MET 241 HB2 0.05 -0.02 0.04 -0.04 2.15 2.18 1mpwA1 MET 241 HB3 0.06 0.09 0.14 -0.04 2.03 2.28 1mpwA1 MET 241 HG2 0.07 -0.01 -0.14 -0.04 2.63 2.50 1mpwA1 MET 241 HG3 0.07 0.01 0.04 -0.04 2.56 2.63 1mpwA1 MET 241 HE3 0.23 -0.01 -0.10 -0.04 2.10 2.18 1mpwA1 CYS 242 H 0.06 0.74 0.07 -0.55 8.50 8.83 1mpwA1 CYS 242 HA 0.09 -0.00 0.39 -0.75 4.58 4.30 1mpwA1 CYS 242 HB2 0.08 0.08 0.15 -0.04 2.97 3.24 1mpwA1 CYS 242 HB3 0.11 -0.06 0.01 -0.04 2.97 2.99 1mpwA1 GLY 243 H 0.20 0.59 -0.21 -0.55 8.43 8.46 1mpwA1 GLY 243 HA2 0.10 0.03 0.41 -0.51 4.01 4.04 1mpwA1 GLY 243 HA3 0.38 0.07 0.24 -0.51 4.01 4.18 1mpwA1 LEU 244 H -0.04 0.35 -0.31 -0.55 8.37 7.82 1mpwA1 LEU 244 HA -0.90 0.01 0.39 -0.75 4.35 3.09 1mpwA1 LEU 244 HB2 -0.12 -0.02 0.14 -0.04 1.64 1.60 1mpwA1 LEU 244 HB3 -0.06 0.26 0.21 -0.04 1.64 2.01 1mpwA1 LEU 244 HG -0.08 -0.05 -0.17 -0.04 1.64 1.30 1mpwA1 LEU 244 HD13 -0.18 -0.01 -0.04 -0.04 0.93 0.66 1mpwA1 LEU 244 HD23 0.08 -0.00 -0.23 -0.04 0.89 0.70 1mpwA1 LEU 245 H -0.03 0.60 -0.08 -0.55 8.37 8.31 1mpwA1 LEU 245 HA -0.03 -0.03 0.29 -0.75 4.35 3.82 1mpwA1 LEU 245 HB2 0.12 0.08 0.12 -0.04 1.64 1.92 1mpwA1 LEU 245 HB3 0.25 -0.03 -0.06 -0.04 1.64 1.75 1mpwA1 LEU 245 HG 0.05 0.18 0.00 -0.04 1.64 1.83 1mpwA1 LEU 245 HD13 0.09 -0.01 -0.09 -0.04 0.93 0.88 1mpwA1 LEU 245 HD23 0.06 -0.03 -0.05 -0.04 0.89 0.84 1mpwA1 LEU 246 H -0.03 0.65 -0.26 -0.55 8.37 8.18 1mpwA1 LEU 246 HA -0.41 -0.01 0.38 -0.75 4.35 3.56 1mpwA1 LEU 246 HB2 0.02 0.23 0.19 -0.04 1.64 2.04 1mpwA1 LEU 246 HB3 -0.08 -0.02 -0.04 -0.04 1.64 1.46 1mpwA1 LEU 246 HG 0.12 -0.02 -0.03 -0.04 1.64 1.67 1mpwA1 LEU 246 HD13 0.15 -0.02 -0.04 -0.04 0.93 0.97 1mpwA1 LEU 246 HD23 0.40 0.00 -0.06 -0.04 0.89 1.19 1mpwA1 LEU 247 H -0.28 0.57 -0.23 -0.55 8.37 7.88 1mpwA1 LEU 247 HA -0.18 -0.02 0.40 -0.75 4.35 3.80 1mpwA1 LEU 247 HB2 -0.42 0.03 0.09 -0.04 1.64 1.30 1mpwA1 LEU 247 HB3 -0.40 0.17 0.23 -0.04 1.64 1.60 1mpwA1 LEU 247 HG -0.03 -0.02 -0.18 -0.04 1.64 1.37 1mpwA1 LEU 247 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.90 1mpwA1 LEU 247 HD23 -0.34 -0.01 -0.06 -0.04 0.89 0.44 1mpwA1 GLY 248 H -0.21 0.70 -0.06 -0.55 8.43 8.33 1mpwA1 GLY 248 HA2 -0.07 0.01 0.38 -0.51 4.01 3.82 1mpwA1 GLY 248 HA3 -0.10 -0.01 0.27 -0.51 4.01 3.67 1mpwA1 GLY 249 H -0.52 0.34 -0.61 -0.55 8.43 7.09 1mpwA1 GLY 249 HA2 -0.27 0.06 0.64 -0.51 4.01 3.93 1mpwA1 GLY 249 HA3 -1.15 0.06 0.27 -0.51 4.01 2.68 1mpwA1 LEU 250 H -0.29 0.40 -0.05 -0.55 8.37 7.88 1mpwA1 LEU 250 HA -0.10 0.18 0.89 -0.75 4.35 4.56 1mpwA1 LEU 250 HB2 -0.15 0.16 0.07 -0.04 1.64 1.67 1mpwA1 LEU 250 HB3 -0.08 -0.03 0.01 -0.04 1.64 1.50 1mpwA1 LEU 250 HG -0.04 -0.03 -0.01 -0.04 1.64 1.52 1mpwA1 LEU 250 HD13 -0.16 0.06 -0.24 -0.04 0.93 0.56 1mpwA1 LEU 250 HD23 -0.06 -0.00 -0.18 -0.04 0.89 0.60 1mpwA1 ASP 251 H -0.08 0.26 -0.16 -0.55 8.40 7.87 1mpwA1 ASP 251 HA -0.00 0.22 0.94 -0.75 4.63 5.03 1mpwA1 ASP 251 HB2 -0.01 -0.03 -0.24 -0.04 2.71 2.39 1mpwA1 ASP 251 HB3 0.02 0.07 0.01 -0.04 2.70 2.75 1mpwA1 THR 252 H -0.00 0.07 -0.15 -0.55 8.28 7.65 1mpwA1 THR 252 HA 0.05 0.31 0.94 -0.75 4.39 4.94 1mpwA1 THR 252 HB 0.04 0.01 0.00 -0.04 4.32 4.33 1mpwA1 THR 252 HG23 0.02 0.01 -0.09 -0.04 1.22 1.12 1mpwA1 VAL 253 H 0.04 0.22 0.10 -0.55 8.24 8.06 1mpwA1 VAL 253 HA 0.20 0.07 0.35 -0.75 4.13 4.00 1mpwA1 VAL 253 HB 0.04 0.05 0.06 -0.04 2.12 2.24 1mpwA1 VAL 253 HG13 0.16 0.02 -0.06 -0.04 0.97 1.06 1mpwA1 VAL 253 HG23 0.06 0.02 0.06 -0.04 0.95 1.05 1mpwA1 VAL 254 H 0.04 0.01 -0.32 -0.55 8.24 7.42 1mpwA1 VAL 254 HA 0.05 0.32 0.34 -0.75 4.13 4.09 1mpwA1 VAL 254 HB 0.01 -0.11 -0.11 -0.04 2.12 1.87 1mpwA1 VAL 254 HG13 -0.00 0.00 -0.30 -0.04 0.97 0.63 1mpwA1 VAL 254 HG23 -0.02 0.08 0.11 -0.04 0.95 1.08 1mpwA1 ASN 255 H 0.07 0.15 -0.42 -0.55 8.53 7.78 1mpwA1 ASN 255 HA -0.04 -0.01 0.37 -0.75 4.76 4.32 1mpwA1 ASN 255 HB2 0.16 0.16 0.05 -0.04 2.88 3.20 1mpwA1 ASN 255 HB3 0.06 -0.05 0.17 -0.04 2.79 2.92 1mpwA1 ASN 255 HD21 0.04 -0.05 -0.07 -0.04 7.03 6.91 1mpwA1 ASN 255 HD22 0.07 0.11 -0.36 -0.04 7.74 7.52 1mpwA1 PHE 256 H 0.28 0.43 -0.21 -0.55 8.34 8.29 1mpwA1 PHE 256 HA 0.32 0.07 0.34 -0.75 4.62 4.59 1mpwA1 PHE 256 HB2 0.07 0.05 0.03 -0.04 3.15 3.26 1mpwA1 PHE 256 HB3 0.08 -0.02 0.10 -0.04 3.06 3.18 1mpwA1 PHE 256 HD2 0.06 0.08 -0.08 -0.04 7.28 7.30 1mpwA1 PHE 256 HE2 0.04 0.10 -0.17 -0.04 7.38 7.30 1mpwA1 PHE 256 HZ 0.03 -0.05 -0.54 -0.04 7.32 6.72 1mpwA1 LEU 257 H 0.19 0.73 -0.08 -0.55 8.37 8.66 1mpwA1 LEU 257 HA -0.03 -0.01 0.37 -0.75 4.35 3.93 1mpwA1 LEU 257 HB2 0.22 0.20 0.15 -0.04 1.64 2.17 1mpwA1 LEU 257 HB3 0.40 -0.08 -0.03 -0.04 1.64 1.90 1mpwA1 LEU 257 HG 0.27 0.09 0.04 -0.04 1.64 2.00 1mpwA1 LEU 257 HD13 0.38 0.01 -0.07 -0.04 0.93 1.21 1mpwA1 LEU 257 HD23 0.25 -0.02 -0.04 -0.04 0.89 1.04 1mpwA1 SER 258 H 0.00 0.38 -0.40 -0.55 8.46 7.89 1mpwA1 SER 258 HA -0.08 -0.03 0.34 -0.75 4.49 3.97 1mpwA1 SER 258 HB2 -0.22 0.24 0.14 -0.04 3.95 4.07 1mpwA1 SER 258 HB3 -0.23 -0.08 -0.10 -0.04 3.93 3.49 1mpwA1 PHE 259 H -0.27 0.45 -0.05 -0.55 8.34 7.91 1mpwA1 PHE 259 HA -0.32 0.00 0.51 -0.75 4.62 4.06 1mpwA1 PHE 259 HB2 -0.39 0.13 0.12 -0.04 3.15 2.97 1mpwA1 PHE 259 HB3 -0.56 -0.02 -0.02 -0.04 3.06 2.42 1mpwA1 PHE 259 HD2 -0.15 -0.01 -0.08 -0.04 7.28 7.00 1mpwA1 PHE 259 HE2 -0.51 0.04 -0.18 -0.04 7.38 6.68 1mpwA1 PHE 259 HZ -0.14 -0.03 -0.31 -0.04 7.32 6.79 1mpwA1 SER 260 H -0.47 0.59 -0.16 -0.55 8.46 7.87 1mpwA1 SER 260 HA -0.48 0.03 0.33 -0.75 4.49 3.61 1mpwA1 SER 260 HB2 -0.36 0.11 0.12 -0.04 3.95 3.78 1mpwA1 SER 260 HB3 -0.21 -0.05 -0.04 -0.04 3.93 3.59 1mpwA1 MET 261 H -0.40 0.68 -0.02 -0.55 8.47 8.18 1mpwA1 MET 261 HA -0.32 0.04 0.34 -0.75 4.52 3.83 1mpwA1 MET 261 HB2 -0.97 0.12 0.05 -0.04 2.15 1.31 1mpwA1 MET 261 HB3 -1.16 -0.02 -0.06 -0.04 2.03 0.75 1mpwA1 MET 261 HG2 -2.16 -0.03 -0.10 -0.04 2.63 0.30 1mpwA1 MET 261 HG3 -0.88 -0.01 -0.05 -0.04 2.56 1.58 1mpwA1 MET 261 HE3 -0.50 -0.02 -0.13 -0.04 2.10 1.41 1mpwA1 GLU 262 H -0.28 0.42 -0.42 -0.55 8.60 7.77 1mpwA1 GLU 262 HA -0.11 -0.00 0.35 -0.75 4.29 3.78 1mpwA1 GLU 262 HB2 -0.09 -0.02 0.10 -0.04 2.09 2.04 1mpwA1 GLU 262 HB3 -0.12 0.12 0.19 -0.04 1.99 2.13 1mpwA1 GLU 262 HG2 0.01 0.03 -0.37 -0.04 2.34 1.96 1mpwA1 GLU 262 HG3 0.00 -0.05 -0.02 -0.04 2.34 2.23 1mpwA1 PHE 263 H -0.15 0.55 -0.12 -0.55 8.34 8.07 1mpwA1 PHE 263 HA -0.09 0.01 0.35 -0.75 4.62 4.13 1mpwA1 PHE 263 HB2 -0.33 -0.02 0.07 -0.04 3.15 2.83 1mpwA1 PHE 263 HB3 -0.45 0.17 0.14 -0.04 3.06 2.87 1mpwA1 PHE 263 HD2 0.08 0.06 -0.11 -0.04 7.28 7.27 1mpwA1 PHE 263 HE2 -0.10 -0.02 -0.06 -0.04 7.38 7.16 1mpwA1 PHE 263 HZ -1.52 -0.05 -0.03 -0.04 7.32 5.68 1mpwA1 LEU 264 H -0.01 0.56 -0.19 -0.55 8.37 8.19 1mpwA1 LEU 264 HA -0.24 -0.03 0.43 -0.75 4.35 3.76 1mpwA1 LEU 264 HB2 -0.01 0.03 0.07 -0.04 1.64 1.69 1mpwA1 LEU 264 HB3 -0.02 0.01 -0.05 -0.04 1.64 1.54 1mpwA1 LEU 264 HG 0.29 0.07 -0.04 -0.04 1.64 1.92 1mpwA1 LEU 264 HD13 0.05 -0.01 -0.11 -0.04 0.93 0.81 1mpwA1 LEU 264 HD23 0.28 -0.02 -0.10 -0.04 0.89 1.01 1mpwA1 ALA 265 H -0.07 0.58 -0.26 -0.55 8.40 8.10 1mpwA1 ALA 265 HA -0.43 0.13 0.32 -0.75 4.34 3.61 1mpwA1 ALA 265 HB3 0.13 -0.03 -0.06 -0.04 1.41 1.41 1mpwA1 LYS 266 H -0.26 0.36 -0.57 -0.55 8.42 7.38 1mpwA1 LYS 266 HA -0.13 0.11 0.93 -0.75 4.32 4.48 1mpwA1 LYS 266 HB2 -0.20 0.07 0.08 -0.04 1.87 1.78 1mpwA1 LYS 266 HB3 -0.11 -0.09 0.21 -0.04 1.79 1.76 1mpwA1 LYS 266 HG2 -0.05 -0.06 -0.01 -0.04 1.46 1.31 1mpwA1 LYS 266 HG3 -0.07 0.15 -0.08 -0.04 1.46 1.42 1mpwA1 LYS 266 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.61 1mpwA1 LYS 266 HD3 -0.00 -0.04 -0.04 -0.04 1.68 1.55 1mpwA1 LYS 266 HE2 -0.06 0.12 -0.09 -0.04 2.99 2.92 1mpwA1 LYS 266 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.92 1mpwA1 SER 267 H -0.35 0.55 -0.32 -0.55 8.46 7.79 1mpwA1 SER 267 HA -0.21 0.16 1.00 -0.75 4.49 4.69 1mpwA1 SER 267 HB2 -0.50 -0.04 0.24 -0.04 3.95 3.60 1mpwA1 SER 267 HB3 -0.33 -0.16 0.15 -0.04 3.93 3.54 1mpwA1 PRO 268 HA -0.11 0.16 0.46 -0.51 4.44 4.43 1mpwA1 PRO 268 HB2 -0.04 -0.05 0.09 -0.04 2.28 2.24 1mpwA1 PRO 268 HB3 -0.06 0.06 0.11 -0.04 2.02 2.09 1mpwA1 PRO 268 HG2 -0.06 0.02 0.07 -0.04 2.03 2.02 1mpwA1 PRO 268 HG3 -0.10 0.16 0.06 -0.04 2.03 2.11 1mpwA1 PRO 268 HD2 -0.07 0.02 0.11 -0.04 3.68 3.71 1mpwA1 PRO 268 HD3 -0.13 0.26 -0.37 -0.04 3.65 3.37 1mpwA1 GLU 269 H -0.01 0.16 -0.13 -0.55 8.60 8.07 1mpwA1 GLU 269 HA 0.00 0.05 0.40 -0.75 4.29 3.98 1mpwA1 GLU 269 HB2 0.06 0.01 0.06 -0.04 2.09 2.18 1mpwA1 GLU 269 HB3 -0.00 0.01 -0.00 -0.04 1.99 1.96 1mpwA1 GLU 269 HG2 0.00 0.01 0.04 -0.04 2.34 2.35 1mpwA1 GLU 269 HG3 0.00 -0.01 0.06 -0.04 2.34 2.35 1mpwA1 HIS 270 H 0.15 0.17 -0.27 -0.55 8.41 7.93 1mpwA1 HIS 270 HA 0.12 -0.00 0.49 -0.75 4.63 4.48 1mpwA1 HIS 270 HB2 -0.06 0.14 0.18 -0.04 3.26 3.48 1mpwA1 HIS 270 HB3 0.35 0.01 -0.02 -0.04 3.20 3.49 1mpwA1 HIS 270 HD2 -0.03 -0.08 -0.00 -0.04 6.97 6.82 1mpwA1 HIS 270 HE1 -0.52 0.12 -0.27 -0.04 7.75 7.04 1mpwA1 ARG 271 H 0.05 0.56 -0.07 -0.55 8.46 8.45 1mpwA1 ARG 271 HA 0.10 0.01 0.41 -0.75 4.34 4.09 1mpwA1 ARG 271 HB2 -0.07 0.11 0.25 -0.04 1.90 2.15 1mpwA1 ARG 271 HB3 -0.05 0.07 0.09 -0.04 1.80 1.87 1mpwA1 ARG 271 HG2 -0.07 -0.16 0.03 -0.04 1.67 1.43 1mpwA1 ARG 271 HG3 -0.18 0.16 -0.00 -0.04 1.67 1.61 1mpwA1 ARG 271 HD2 -0.37 0.01 -0.03 -0.04 3.22 2.79 1mpwA1 ARG 271 HD3 -0.81 -0.01 -0.23 -0.04 3.22 2.13 1mpwA1 GLN 272 H 0.02 0.56 -0.05 -0.55 8.47 8.45 1mpwA1 GLN 272 HA 0.01 0.06 0.37 -0.75 4.36 4.04 1mpwA1 GLN 272 HB2 0.01 0.07 0.17 -0.04 2.15 2.35 1mpwA1 GLN 272 HB3 0.01 -0.06 -0.03 -0.04 2.02 1.90 1mpwA1 GLN 272 HG2 -0.01 0.10 0.04 -0.04 2.40 2.49 1mpwA1 GLN 272 HG3 -0.00 -0.06 -0.00 -0.04 2.39 2.29 1mpwA1 GLN 272 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 1mpwA1 GLN 272 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 1mpwA1 GLU 273 H 0.05 0.46 -0.24 -0.55 8.60 8.32 1mpwA1 GLU 273 HA 0.04 -0.03 0.37 -0.75 4.29 3.92 1mpwA1 GLU 273 HB2 0.02 -0.03 0.10 -0.04 2.09 2.14 1mpwA1 GLU 273 HB3 0.13 0.22 0.14 -0.04 1.99 2.43 1mpwA1 GLU 273 HG2 0.15 0.05 -0.33 -0.04 2.34 2.18 1mpwA1 GLU 273 HG3 0.08 -0.05 -0.01 -0.04 2.34 2.31 1mpwA1 LEU 274 H 0.09 0.41 -0.36 -0.55 8.37 7.96 1mpwA1 LEU 274 HA 0.00 0.05 0.34 -0.75 4.35 3.99 1mpwA1 LEU 274 HB2 0.05 0.14 0.10 -0.04 1.64 1.89 1mpwA1 LEU 274 HB3 -0.02 -0.05 -0.03 -0.04 1.64 1.51 1mpwA1 LEU 274 HG 0.05 0.10 -0.03 -0.04 1.64 1.73 1mpwA1 LEU 274 HD13 -0.22 -0.02 -0.06 -0.04 0.93 0.59 1mpwA1 LEU 274 HD23 -0.29 -0.02 -0.18 -0.04 0.89 0.35 1mpwA1 ILE 275 H 0.03 0.48 -0.13 -0.55 8.25 8.08 1mpwA1 ILE 275 HA 0.02 0.03 0.35 -0.75 4.18 3.83 1mpwA1 ILE 275 HB 0.02 0.02 0.23 -0.04 1.89 2.11 1mpwA1 ILE 275 HG12 0.02 0.05 0.01 -0.04 1.49 1.54 1mpwA1 ILE 275 HG13 0.03 0.06 0.02 -0.04 1.21 1.28 1mpwA1 ILE 275 HG23 0.01 -0.02 -0.16 -0.04 0.93 0.72 1mpwA1 ILE 275 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.76 1mpwA1 GLU 276 H 0.02 0.81 0.04 -0.55 8.60 8.92 1mpwA1 GLU 276 HA 0.01 -0.02 0.37 -0.75 4.29 3.90 1mpwA1 GLU 276 HB2 0.02 0.20 0.11 -0.04 2.09 2.38 1mpwA1 GLU 276 HB3 0.02 -0.04 -0.13 -0.04 1.99 1.79 1mpwA1 GLU 276 HG2 0.01 -0.07 -0.02 -0.04 2.34 2.22 1mpwA1 GLU 276 HG3 0.01 -0.01 0.05 -0.04 2.34 2.34 1mpwA1 ARG 277 H 0.02 0.65 -0.29 -0.55 8.46 8.29 1mpwA1 ARG 277 HA 0.01 0.17 0.93 -0.75 4.34 4.71 1mpwA1 ARG 277 HB2 0.03 0.10 0.14 -0.04 1.90 2.13 1mpwA1 ARG 277 HB3 0.02 -0.16 0.11 -0.04 1.80 1.73 1mpwA1 ARG 277 HG2 0.02 0.00 -0.23 -0.04 1.67 1.42 1mpwA1 ARG 277 HG3 0.02 -0.07 -0.03 -0.04 1.67 1.54 1mpwA1 ARG 277 HD2 0.01 -0.12 0.05 -0.04 3.22 3.13 1mpwA1 ARG 277 HD3 0.01 0.49 0.29 -0.04 3.22 3.97 1mpwA1 PRO 278 HA -0.00 0.15 0.45 -0.51 4.44 4.53 1mpwA1 PRO 278 HB2 0.01 -0.07 0.01 -0.04 2.28 2.18 1mpwA1 PRO 278 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 1mpwA1 PRO 278 HG2 0.01 -0.04 0.06 -0.04 2.03 2.02 1mpwA1 PRO 278 HG3 0.01 0.31 0.10 -0.04 2.03 2.40 1mpwA1 PRO 278 HD2 0.01 -0.05 0.10 -0.04 3.68 3.70 1mpwA1 PRO 278 HD3 0.01 0.35 -0.50 -0.04 3.65 3.47 1mpwA1 GLU 279 H 0.01 0.14 -0.37 -0.55 8.60 7.83 1mpwA1 GLU 279 HA 0.01 0.06 0.34 -0.75 4.29 3.94 1mpwA1 GLU 279 HB2 0.01 -0.02 0.12 -0.04 2.09 2.16 1mpwA1 GLU 279 HB3 0.01 0.01 0.08 -0.04 1.99 2.04 1mpwA1 GLU 279 HG2 0.01 0.05 -0.24 -0.04 2.34 2.12 1mpwA1 GLU 279 HG3 0.01 -0.02 -0.04 -0.04 2.34 2.25 1mpwA1 ARG 280 H -0.01 0.56 -0.52 -0.55 8.46 7.94 1mpwA1 ARG 280 HA 0.00 0.13 0.86 -0.75 4.34 4.57 1mpwA1 ARG 280 HB2 -0.01 0.16 0.01 -0.04 1.90 2.02 1mpwA1 ARG 280 HB3 0.02 -0.06 0.09 -0.04 1.80 1.81 1mpwA1 ARG 280 HG2 0.02 -0.01 -0.20 -0.04 1.67 1.44 1mpwA1 ARG 280 HG3 0.02 0.06 -0.07 -0.04 1.67 1.64 1mpwA1 ARG 280 HD2 0.05 -0.01 -0.06 -0.04 3.22 3.16 1mpwA1 ARG 280 HD3 0.03 -0.03 -0.05 -0.04 3.22 3.14 1mpwA1 ILE 281 H -0.03 0.60 -0.09 -0.55 8.25 8.18 1mpwA1 ILE 281 HA -0.15 -0.00 0.33 -0.75 4.18 3.60 1mpwA1 ILE 281 HB -0.01 0.10 0.15 -0.04 1.89 2.08 1mpwA1 ILE 281 HG12 -0.07 -0.07 0.01 -0.04 1.49 1.32 1mpwA1 ILE 281 HG13 -0.03 0.14 0.18 -0.04 1.21 1.46 1mpwA1 ILE 281 HG23 -0.00 -0.02 -0.09 -0.04 0.93 0.77 1mpwA1 ILE 281 HD13 0.01 -0.00 -0.08 -0.04 0.88 0.76 1mpwA1 PRO 282 HA 0.03 0.04 0.42 -0.51 4.44 4.42 1mpwA1 PRO 282 HB2 0.03 0.03 0.05 -0.04 2.28 2.34 1mpwA1 PRO 282 HB3 0.04 0.01 0.05 -0.04 2.02 2.07 1mpwA1 PRO 282 HG2 0.02 0.08 0.03 -0.04 2.03 2.12 1mpwA1 PRO 282 HG3 0.03 0.02 0.02 -0.04 2.03 2.05 1mpwA1 PRO 282 HD2 0.00 0.24 -0.23 -0.04 3.68 3.65 1mpwA1 PRO 282 HD3 0.00 0.15 0.05 -0.04 3.65 3.80 1mpwA1 ALA 283 H 0.01 0.21 -0.18 -0.55 8.40 7.89 1mpwA1 ALA 283 HA 0.05 -0.02 0.38 -0.75 4.34 4.00 1mpwA1 ALA 283 HB3 0.05 0.07 0.13 -0.04 1.41 1.62 1mpwA1 ALA 284 H -0.12 0.59 -0.14 -0.55 8.40 8.18 1mpwA1 ALA 284 HA 0.02 -0.06 0.42 -0.75 4.34 3.97 1mpwA1 ALA 284 HB3 -1.00 0.02 0.04 -0.04 1.41 0.43 1mpwA1 CYS 285 H -0.03 0.71 -0.13 -0.55 8.50 8.51 1mpwA1 CYS 285 HA 0.12 -0.03 0.33 -0.75 4.58 4.24 1mpwA1 CYS 285 HB2 0.08 -0.03 0.05 -0.04 2.97 3.03 1mpwA1 CYS 285 HB3 0.06 0.30 0.26 -0.04 2.97 3.55 1mpwA1 GLU 286 H 0.08 0.48 -0.17 -0.55 8.60 8.44 1mpwA1 GLU 286 HA 0.08 -0.04 0.33 -0.75 4.29 3.90 1mpwA1 GLU 286 HB2 0.10 0.19 0.16 -0.04 2.09 2.49 1mpwA1 GLU 286 HB3 0.14 -0.04 -0.10 -0.04 1.99 1.94 1mpwA1 GLU 286 HG2 0.10 0.05 -0.00 -0.04 2.34 2.45 1mpwA1 GLU 286 HG3 0.11 -0.00 -0.01 -0.04 2.34 2.40 1mpwA1 GLU 287 H 0.13 0.62 -0.01 -0.55 8.60 8.79 1mpwA1 GLU 287 HA 0.06 0.01 0.38 -0.75 4.29 3.99 1mpwA1 GLU 287 HB2 0.17 0.09 0.05 -0.04 2.09 2.36 1mpwA1 GLU 287 HB3 0.35 0.07 0.10 -0.04 1.99 2.47 1mpwA1 GLU 287 HG2 0.04 -0.20 -0.31 -0.04 2.34 1.83 1mpwA1 GLU 287 HG3 -0.01 0.03 -0.27 -0.04 2.34 2.05 1mpwA1 LEU 288 H 0.18 0.76 -0.23 -0.55 8.37 8.53 1mpwA1 LEU 288 HA 0.14 -0.01 0.42 -0.75 4.35 4.14 1mpwA1 LEU 288 HB2 0.27 0.14 0.05 -0.04 1.64 2.05 1mpwA1 LEU 288 HB3 0.21 -0.07 -0.06 -0.04 1.64 1.69 1mpwA1 LEU 288 HG 0.34 0.07 -0.02 -0.04 1.64 1.99 1mpwA1 LEU 288 HD13 0.12 -0.02 -0.14 -0.04 0.93 0.85 1mpwA1 LEU 288 HD23 0.04 -0.02 -0.07 -0.04 0.89 0.80 1mpwA1 LEU 289 H 0.11 0.52 -0.20 -0.55 8.37 8.26 1mpwA1 LEU 289 HA -0.29 -0.00 0.30 -0.75 4.35 3.61 1mpwA1 LEU 289 HB2 -0.19 0.17 0.17 -0.04 1.64 1.75 1mpwA1 LEU 289 HB3 -0.61 -0.16 -0.07 -0.04 1.64 0.76 1mpwA1 LEU 289 HG -0.03 0.25 -0.00 -0.04 1.64 1.81 1mpwA1 LEU 289 HD13 0.05 -0.05 -0.15 -0.04 0.93 0.74 1mpwA1 LEU 289 HD23 -1.10 -0.03 -0.07 -0.04 0.89 -0.36 1mpwA1 ARG 290 H -0.13 0.50 -0.33 -0.55 8.46 7.94 1mpwA1 ARG 290 HA -0.30 -0.11 0.47 -0.75 4.34 3.64 1mpwA1 ARG 290 HB2 0.01 -0.11 -0.04 -0.04 1.90 1.73 1mpwA1 ARG 290 HB3 -0.06 0.14 0.17 -0.04 1.80 2.01 1mpwA1 ARG 290 HG2 -0.11 0.08 -0.39 -0.04 1.67 1.20 1mpwA1 ARG 290 HG3 -0.02 -0.12 0.04 -0.04 1.67 1.52 1mpwA1 ARG 290 HD2 -0.02 0.13 0.09 -0.04 3.22 3.37 1mpwA1 ARG 290 HD3 0.02 -0.18 0.00 -0.04 3.22 3.03 1mpwA1 ARG 291 H -0.16 0.69 0.09 -0.55 8.46 8.53 1mpwA1 ARG 291 HA -0.36 0.10 0.27 -0.75 4.34 3.59 1mpwA1 ARG 291 HB2 -0.41 0.03 0.04 -0.04 1.90 1.51 1mpwA1 ARG 291 HB3 -0.59 -0.05 0.07 -0.04 1.80 1.19 1mpwA1 ARG 291 HG2 -1.04 -0.08 -0.13 -0.04 1.67 0.38 1mpwA1 ARG 291 HG3 -2.22 -0.05 -0.32 -0.04 1.67 -0.96 1mpwA1 ARG 291 HD2 -0.49 -0.03 0.08 -0.04 3.22 2.75 1mpwA1 ARG 291 HD3 -0.38 0.20 -0.09 -0.04 3.22 2.91 1mpwA1 PHE 292 H 0.01 0.79 -0.29 -0.55 8.34 8.30 1mpwA1 PHE 292 HA -0.27 0.17 0.94 -0.75 4.62 4.70 1mpwA1 PHE 292 HB2 -0.05 0.06 0.04 -0.04 3.15 3.16 1mpwA1 PHE 292 HB3 -0.33 -0.11 0.07 -0.04 3.06 2.65 1mpwA1 PHE 292 HD2 -0.18 -0.00 -0.05 -0.04 7.28 7.01 1mpwA1 PHE 292 HE2 -0.39 -0.04 -0.06 -0.04 7.38 6.85 1mpwA1 PHE 292 HZ -0.11 -0.01 -0.05 -0.04 7.32 7.11 1mpwA1 SER 293 H -0.22 0.39 -0.49 -0.55 8.46 7.60 1mpwA1 SER 293 HA -0.24 0.03 0.47 -0.75 4.49 4.00 1mpwA1 SER 293 HB2 -0.23 0.30 0.20 -0.04 3.95 4.18 1mpwA1 SER 293 HB3 -0.25 -0.07 0.08 -0.04 3.93 3.64 1mpwA1 LEU 294 H -0.23 -0.00 0.24 -0.55 8.37 7.84 1mpwA1 LEU 294 HA -0.33 0.24 1.03 -0.75 4.35 4.53 1mpwA1 LEU 294 HB2 -0.06 -0.06 0.10 -0.04 1.64 1.59 1mpwA1 LEU 294 HB3 -0.18 0.19 -0.40 -0.04 1.64 1.21 1mpwA1 LEU 294 HG -0.01 -0.04 -0.16 -0.04 1.64 1.38 1mpwA1 LEU 294 HD13 0.29 0.12 -0.04 -0.04 0.93 1.26 1mpwA1 LEU 294 HD23 -0.04 -0.00 0.06 -0.04 0.89 0.86 1mpwA1 VAL 295 H -0.23 0.01 0.21 -0.55 8.24 7.68 1mpwA1 VAL 295 HA -0.18 0.41 1.19 -0.75 4.13 4.81 1mpwA1 VAL 295 HB -0.14 -0.02 0.16 -0.04 2.12 2.08 1mpwA1 VAL 295 HG13 -0.08 -0.00 -0.04 -0.04 0.97 0.81 1mpwA1 VAL 295 HG23 -0.07 -0.01 0.02 -0.04 0.95 0.85 1mpwA1 ALA 296 H -0.23 0.83 0.30 -0.55 8.40 8.75 1mpwA1 ALA 296 HA -0.17 -0.14 0.65 -0.75 4.34 3.92 1mpwA1 ALA 296 HB3 -0.40 0.03 0.03 -0.04 1.41 1.03 1mpwA1 ASP 297 H -0.03 0.07 0.09 -0.55 8.40 7.97 1mpwA1 ASP 297 HA -0.25 0.28 1.01 -0.75 4.63 4.91 1mpwA1 ASP 297 HB2 -0.12 0.22 0.28 -0.04 2.71 3.04 1mpwA1 ASP 297 HB3 -0.27 -0.05 0.01 -0.04 2.70 2.34 1mpwA1 GLY 298 H -0.00 0.61 0.34 -0.55 8.43 8.83 1mpwA1 GLY 298 HA2 -0.04 -0.02 0.77 -0.51 4.01 4.21 1mpwA1 GLY 298 HA3 -0.04 0.05 0.37 -0.51 4.01 3.87 1mpwA1 ARG 299 H -0.01 0.53 0.31 -0.55 8.46 8.74 1mpwA1 ARG 299 HA 0.05 0.26 0.79 -0.75 4.34 4.69 1mpwA1 ARG 299 HB2 0.09 -0.09 -0.11 -0.04 1.90 1.75 1mpwA1 ARG 299 HB3 0.15 -0.01 -0.29 -0.04 1.80 1.61 1mpwA1 ARG 299 HG2 -0.06 -0.19 -0.59 -0.04 1.67 0.79 1mpwA1 ARG 299 HG3 -0.06 0.02 -0.24 -0.04 1.67 1.35 1mpwA1 ARG 299 HD2 0.13 0.03 -0.69 -0.04 3.22 2.65 1mpwA1 ARG 299 HD3 0.07 0.15 -0.24 -0.04 3.22 3.16 1mpwA1 ILE 300 H 0.10 0.46 0.21 -0.55 8.25 8.47 1mpwA1 ILE 300 HA 0.15 0.25 1.13 -0.75 4.18 4.95 1mpwA1 ILE 300 HB 0.08 0.15 -0.05 -0.04 1.89 2.03 1mpwA1 ILE 300 HG12 0.10 0.07 -0.19 -0.04 1.49 1.42 1mpwA1 ILE 300 HG13 0.12 0.12 -0.25 -0.04 1.21 1.16 1mpwA1 ILE 300 HG23 0.06 -0.01 -0.06 -0.04 0.93 0.88 1mpwA1 ILE 300 HD13 0.07 -0.04 -0.04 -0.04 0.88 0.83 1mpwA1 LEU 301 H 0.17 0.63 0.22 -0.55 8.37 8.84 1mpwA1 LEU 301 HA -0.02 0.41 0.76 -0.75 4.35 4.74 1mpwA1 LEU 301 HB2 0.16 0.02 0.21 -0.04 1.64 1.98 1mpwA1 LEU 301 HB3 0.06 0.05 -0.09 -0.04 1.64 1.62 1mpwA1 LEU 301 HG 0.17 -0.10 -0.12 -0.04 1.64 1.55 1mpwA1 LEU 301 HD13 -0.12 0.07 -0.06 -0.04 0.93 0.78 1mpwA1 LEU 301 HD23 0.33 0.03 -0.16 -0.04 0.89 1.04 1mpwA1 THR 302 H -0.08 0.52 0.34 -0.55 8.28 8.52 1mpwA1 THR 302 HA 0.00 0.07 0.61 -0.75 4.39 4.31 1mpwA1 THR 302 HB -0.06 -0.07 0.12 -0.04 4.32 4.27 1mpwA1 THR 302 HG23 -0.03 0.01 0.02 -0.04 1.22 1.18 1mpwA1 SER 303 H -0.01 0.26 -0.03 -0.55 8.46 8.14 1mpwA1 SER 303 HA 0.01 0.08 0.52 -0.75 4.49 4.36 1mpwA1 SER 303 HB2 0.02 -0.09 0.19 -0.04 3.95 4.03 1mpwA1 SER 303 HB3 -0.01 0.10 -0.02 -0.04 3.93 3.95 1mpwA1 ASP 304 H 0.03 0.12 0.18 -0.55 8.40 8.18 1mpwA1 ASP 304 HA 0.05 0.16 0.70 -0.75 4.63 4.78 1mpwA1 ASP 304 HB2 0.03 -0.02 0.15 -0.04 2.71 2.82 1mpwA1 ASP 304 HB3 0.03 0.04 0.05 -0.04 2.70 2.78 1mpwA1 TYR 305 H 0.07 0.68 0.28 -0.55 8.29 8.77 1mpwA1 TYR 305 HA -0.08 0.01 0.62 -0.75 4.56 4.35 1mpwA1 TYR 305 HB2 -0.12 0.08 -0.34 -0.04 3.06 2.64 1mpwA1 TYR 305 HB3 -0.20 0.02 -0.08 -0.04 2.98 2.68 1mpwA1 TYR 305 HD2 -0.41 -0.01 -0.06 -0.04 7.15 6.63 1mpwA1 TYR 305 HE2 -0.26 -0.03 -0.06 -0.04 6.85 6.45 1mpwA1 GLU 306 H -0.21 0.15 0.10 -0.55 8.60 8.10 1mpwA1 GLU 306 HA -0.20 0.25 0.59 -0.75 4.29 4.17 1mpwA1 GLU 306 HB2 -0.11 -0.01 0.05 -0.04 2.09 1.99 1mpwA1 GLU 306 HB3 -0.20 -0.02 0.10 -0.04 1.99 1.83 1mpwA1 GLU 306 HG2 -0.14 -0.08 -0.30 -0.04 2.34 1.77 1mpwA1 GLU 306 HG3 -0.09 0.03 -0.27 -0.04 2.34 1.98 1mpwA1 PHE 307 H -0.17 0.77 0.26 -0.55 8.34 8.65 1mpwA1 PHE 307 HA -0.41 0.08 0.83 -0.75 4.62 4.36 1mpwA1 PHE 307 HB2 -0.30 0.05 -0.18 -0.04 3.15 2.68 1mpwA1 PHE 307 HB3 -0.18 0.05 0.10 -0.04 3.06 2.99 1mpwA1 PHE 307 HD2 -0.02 0.02 -0.05 -0.04 7.28 7.19 1mpwA1 PHE 307 HE2 0.05 -0.00 -0.08 -0.04 7.38 7.31 1mpwA1 PHE 307 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29 1mpwA1 HIS 308 H -0.56 0.18 0.08 -0.55 8.41 7.56 1mpwA1 HIS 308 HA -0.27 0.03 0.33 -0.75 4.63 3.97 1mpwA1 HIS 308 HB2 -0.51 0.15 -0.14 -0.04 3.26 2.71 1mpwA1 HIS 308 HB3 -0.28 0.01 0.18 -0.04 3.20 3.07 1mpwA1 HIS 308 HD2 -2.68 0.01 -0.13 -0.04 6.97 4.13 1mpwA1 HIS 308 HE1 -0.17 0.01 -0.04 -0.04 7.75 7.50 1mpwA1 GLY 309 H -0.17 0.05 -0.23 -0.55 8.43 7.54 1mpwA1 GLY 309 HA2 -0.08 -0.02 0.21 -0.51 4.01 3.61 1mpwA1 GLY 309 HA3 -0.05 0.09 0.30 -0.51 4.01 3.84 1mpwA1 VAL 310 H -0.12 0.43 -0.65 -0.55 8.24 7.34 1mpwA1 VAL 310 HA -0.04 0.17 1.02 -0.75 4.13 4.53 1mpwA1 VAL 310 HB -0.27 0.07 0.05 -0.04 2.12 1.93 1mpwA1 VAL 310 HG13 -0.41 0.00 -0.16 -0.04 0.97 0.36 1mpwA1 VAL 310 HG23 -0.06 0.07 -0.09 -0.04 0.95 0.83 1mpwA1 GLN 311 H 0.02 0.20 0.12 -0.55 8.47 8.26 1mpwA1 GLN 311 HA -0.04 0.00 0.56 -0.75 4.36 4.13 1mpwA1 GLN 311 HB2 0.08 0.05 0.17 -0.04 2.15 2.42 1mpwA1 GLN 311 HB3 0.09 0.02 -0.05 -0.04 2.02 2.04 1mpwA1 GLN 311 HG2 0.00 -0.02 -0.08 -0.04 2.40 2.26 1mpwA1 GLN 311 HG3 0.03 0.01 -0.03 -0.04 2.39 2.36 1mpwA1 GLN 311 HE21 -0.02 -0.04 -0.10 -0.04 6.97 6.77 1mpwA1 GLN 311 HE22 -0.02 0.01 -0.10 -0.04 7.69 7.54 1mpwA1 LEU 312 H -0.04 0.50 0.23 -0.55 8.37 8.52 1mpwA1 LEU 312 HA 0.29 0.14 0.81 -0.75 4.35 4.84 1mpwA1 LEU 312 HB2 0.03 0.05 0.19 -0.04 1.64 1.88 1mpwA1 LEU 312 HB3 0.11 0.01 0.01 -0.04 1.64 1.73 1mpwA1 LEU 312 HG -0.23 0.08 -0.05 -0.04 1.64 1.40 1mpwA1 LEU 312 HD13 0.06 -0.01 -0.07 -0.04 0.93 0.87 1mpwA1 LEU 312 HD23 -1.13 0.01 -0.16 -0.04 0.89 -0.43 1mpwA1 LYS 313 H 0.30 0.16 0.12 -0.55 8.42 8.45 1mpwA1 LYS 313 HA -0.00 0.08 0.93 -0.75 4.32 4.58 1mpwA1 LYS 313 HB2 -0.24 -0.00 0.03 -0.04 1.87 1.62 1mpwA1 LYS 313 HB3 -0.13 0.11 -0.01 -0.04 1.79 1.73 1mpwA1 LYS 313 HG2 -1.27 0.02 -0.09 -0.04 1.46 0.08 1mpwA1 LYS 313 HG3 -0.50 -0.00 -0.04 -0.04 1.46 0.88 1mpwA1 LYS 313 HD2 -0.08 -0.02 -0.02 -0.04 1.69 1.53 1mpwA1 LYS 313 HD3 -0.07 0.00 -0.41 -0.04 1.68 1.17 1mpwA1 LYS 313 HE2 -0.02 -0.03 -0.07 -0.04 2.99 2.83 1mpwA1 LYS 313 HE3 -0.06 0.01 -0.07 -0.04 2.99 2.83 1mpwA1 LYS 314 H 0.02 -0.01 -0.14 -0.55 8.42 7.73 1mpwA1 LYS 314 HA 0.05 0.13 0.08 -0.75 4.32 3.84 1mpwA1 LYS 314 HB2 0.02 -0.22 -0.12 -0.04 1.87 1.51 1mpwA1 LYS 314 HB3 0.02 -0.07 -0.00 -0.04 1.79 1.70 1mpwA1 LYS 314 HG2 0.04 0.00 -0.31 -0.04 1.46 1.15 1mpwA1 LYS 314 HG3 0.03 0.16 -0.28 -0.04 1.46 1.33 1mpwA1 LYS 314 HD2 0.01 -0.07 0.04 -0.04 1.69 1.64 1mpwA1 LYS 314 HD3 0.02 -0.08 -0.04 -0.04 1.68 1.54 1mpwA1 LYS 314 HE2 0.02 0.01 -0.00 -0.04 2.99 2.98 1mpwA1 LYS 314 HE3 0.01 0.14 0.10 -0.04 2.99 3.20 1mpwA1 GLY 315 H 0.08 0.67 0.26 -0.55 8.43 8.89 1mpwA1 GLY 315 HA2 0.09 0.00 0.35 -0.51 4.01 3.94 1mpwA1 GLY 315 HA3 0.09 0.07 0.60 -0.51 4.01 4.26 1mpwA1 ASP 316 H 0.21 0.61 -0.16 -0.55 8.40 8.52 1mpwA1 ASP 316 HA 0.35 0.06 0.54 -0.75 4.63 4.82 1mpwA1 ASP 316 HB2 0.51 -0.01 0.11 -0.04 2.71 3.28 1mpwA1 ASP 316 HB3 0.85 0.04 -0.01 -0.04 2.70 3.55 1mpwA1 GLN 317 H 0.27 0.17 0.30 -0.55 8.47 8.66 1mpwA1 GLN 317 HA 0.17 0.27 0.94 -0.75 4.36 4.99 1mpwA1 GLN 317 HB2 0.07 -0.01 0.18 -0.04 2.15 2.35 1mpwA1 GLN 317 HB3 0.01 0.02 -0.06 -0.04 2.02 1.95 1mpwA1 GLN 317 HG2 0.08 0.11 -0.03 -0.04 2.40 2.52 1mpwA1 GLN 317 HG3 0.11 0.02 0.05 -0.04 2.39 2.53 1mpwA1 GLN 317 HE21 0.00 0.09 -0.09 -0.04 6.97 6.93 1mpwA1 GLN 317 HE22 0.01 0.17 -0.19 -0.04 7.69 7.65 1mpwA1 ILE 318 H 0.14 0.74 0.25 -0.55 8.25 8.83 1mpwA1 ILE 318 HA 0.29 0.15 0.89 -0.75 4.18 4.76 1mpwA1 ILE 318 HB 0.33 -0.01 -0.23 -0.04 1.89 1.94 1mpwA1 ILE 318 HG12 -0.05 0.01 -0.44 -0.04 1.49 0.97 1mpwA1 ILE 318 HG13 0.20 -0.02 -0.32 -0.04 1.21 1.04 1mpwA1 ILE 318 HG23 0.05 0.01 -0.09 -0.04 0.93 0.87 1mpwA1 ILE 318 HD13 -0.09 -0.01 -0.17 -0.04 0.88 0.57 1mpwA1 LEU 319 H 0.15 0.64 0.12 -0.55 8.37 8.73 1mpwA1 LEU 319 HA -0.05 0.10 0.46 -0.75 4.35 4.10 1mpwA1 LEU 319 HB2 -0.15 -0.01 0.01 -0.04 1.64 1.45 1mpwA1 LEU 319 HB3 0.14 -0.01 0.20 -0.04 1.64 1.94 1mpwA1 LEU 319 HG 0.10 -0.01 -0.26 -0.04 1.64 1.44 1mpwA1 LEU 319 HD13 -0.09 0.03 -0.22 -0.04 0.93 0.61 1mpwA1 LEU 319 HD23 0.34 -0.02 -0.08 -0.04 0.89 1.10 1mpwA1 LEU 320 H -0.04 0.67 0.36 -0.55 8.37 8.81 1mpwA1 LEU 320 HA -0.07 0.11 0.75 -0.75 4.35 4.38 1mpwA1 LEU 320 HB2 -0.46 0.03 0.14 -0.04 1.64 1.31 1mpwA1 LEU 320 HB3 -0.43 -0.04 0.03 -0.04 1.64 1.17 1mpwA1 LEU 320 HG -0.24 0.03 -0.49 -0.04 1.64 0.89 1mpwA1 LEU 320 HD13 -0.73 -0.00 -0.15 -0.04 0.93 0.00 1mpwA1 LEU 320 HD23 -0.29 -0.00 -0.13 -0.04 0.89 0.43 1mpwA1 PRO 321 HA -0.09 0.00 0.53 -0.51 4.44 4.38 1mpwA1 PRO 321 HB2 -0.06 -0.14 0.16 -0.04 2.28 2.20 1mpwA1 PRO 321 HB3 -0.23 0.07 0.07 -0.04 2.02 1.89 1mpwA1 PRO 321 HG2 0.15 0.08 -0.00 -0.04 2.03 2.22 1mpwA1 PRO 321 HG3 0.28 0.03 -0.06 -0.04 2.03 2.24 1mpwA1 PRO 321 HD2 0.00 0.24 0.13 -0.04 3.68 4.01 1mpwA1 PRO 321 HD3 0.03 0.36 -0.10 -0.04 3.65 3.90 1mpwA1 GLN 322 H -0.03 0.21 0.37 -0.55 8.47 8.47 1mpwA1 GLN 322 HA -0.01 -0.03 0.32 -0.75 4.36 3.88 1mpwA1 GLN 322 HB2 -0.14 0.06 0.12 -0.04 2.15 2.15 1mpwA1 GLN 322 HB3 -0.12 0.28 0.15 -0.04 2.02 2.30 1mpwA1 GLN 322 HG2 -0.16 -0.09 0.05 -0.04 2.40 2.15 1mpwA1 GLN 322 HG3 -0.17 -0.02 0.09 -0.04 2.39 2.25 1mpwA1 GLN 322 HE21 0.04 -0.01 -0.00 -0.04 6.97 6.96 1mpwA1 GLN 322 HE22 -0.53 -0.06 0.02 -0.04 7.69 7.07 1mpwA1 MET 323 H -0.26 0.39 -0.33 -0.55 8.47 7.73 1mpwA1 MET 323 HA -0.24 -0.05 0.25 -0.75 4.52 3.72 1mpwA1 MET 323 HB2 -0.47 -0.00 -0.23 -0.04 2.15 1.41 1mpwA1 MET 323 HB3 -0.54 -0.05 -0.11 -0.04 2.03 1.29 1mpwA1 MET 323 HG2 -0.28 -0.02 -0.37 -0.04 2.63 1.91 1mpwA1 MET 323 HG3 -0.36 0.24 -0.23 -0.04 2.56 2.17 1mpwA1 MET 323 HE3 -0.90 0.01 -0.15 -0.04 2.10 1.01 1mpwA1 LEU 324 H -0.15 0.40 -0.21 -0.55 8.37 7.87 1mpwA1 LEU 324 HA -0.10 0.09 0.34 -0.75 4.35 3.93 1mpwA1 LEU 324 HB2 -0.05 0.11 0.01 -0.04 1.64 1.67 1mpwA1 LEU 324 HB3 -0.05 0.04 -0.10 -0.04 1.64 1.48 1mpwA1 LEU 324 HG -0.00 -0.07 -0.06 -0.04 1.64 1.46 1mpwA1 LEU 324 HD13 0.00 0.06 -0.03 -0.04 0.93 0.92 1mpwA1 LEU 324 HD23 0.02 0.01 -0.22 -0.04 0.89 0.66 1mpwA1 SER 325 H -0.07 0.37 -0.25 -0.55 8.46 7.96 1mpwA1 SER 325 HA -0.06 -0.15 0.28 -0.75 4.49 3.81 1mpwA1 SER 325 HB2 -0.03 -0.10 0.03 -0.04 3.95 3.81 1mpwA1 SER 325 HB3 -0.05 -0.02 -0.10 -0.04 3.93 3.72 1mpwA1 GLY 326 H -0.05 0.16 -0.09 -0.55 8.43 7.91 1mpwA1 GLY 326 HA2 -0.01 0.21 0.53 -0.51 4.01 4.22 1mpwA1 GLY 326 HA3 -0.02 0.02 0.38 -0.51 4.01 3.87 1mpwA1 LEU 327 H -0.08 0.22 -0.36 -0.55 8.37 7.60 1mpwA1 LEU 327 HA -0.09 0.18 0.62 -0.75 4.35 4.30 1mpwA1 LEU 327 HB2 -0.08 0.02 0.01 -0.04 1.64 1.55 1mpwA1 LEU 327 HB3 -0.07 -0.10 0.02 -0.04 1.64 1.45 1mpwA1 LEU 327 HG -0.15 0.08 -0.02 -0.04 1.64 1.50 1mpwA1 LEU 327 HD13 -0.13 -0.03 -0.09 -0.04 0.93 0.63 1mpwA1 LEU 327 HD23 -0.19 0.06 -0.04 -0.04 0.89 0.68 1mpwA1 ASP 328 H -0.06 0.29 -0.30 -0.55 8.40 7.79 1mpwA1 ASP 328 HA -0.05 0.03 0.57 -0.75 4.63 4.43 1mpwA1 ASP 328 HB2 -0.06 0.11 0.21 -0.04 2.71 2.93 1mpwA1 ASP 328 HB3 -0.05 0.16 0.21 -0.04 2.70 2.98 1mpwA1 GLU 329 H -0.04 0.19 0.25 -0.55 8.60 8.46 1mpwA1 GLU 329 HA -0.03 0.44 0.52 -0.75 4.29 4.47 1mpwA1 GLU 329 HB2 -0.02 -0.06 0.15 -0.04 2.09 2.12 1mpwA1 GLU 329 HB3 -0.03 0.06 0.20 -0.04 1.99 2.19 1mpwA1 GLU 329 HG2 -0.03 -0.17 0.02 -0.04 2.34 2.12 1mpwA1 GLU 329 HG3 -0.03 -0.02 -0.18 -0.04 2.34 2.07 1mpwA1 ARG 330 H -0.04 0.04 -0.21 -0.55 8.46 7.69 1mpwA1 ARG 330 HA -0.03 0.12 0.51 -0.75 4.34 4.19 1mpwA1 ARG 330 HB2 -0.04 -0.07 0.01 -0.04 1.90 1.76 1mpwA1 ARG 330 HB3 -0.03 -0.00 0.10 -0.04 1.80 1.82 1mpwA1 ARG 330 HG2 -0.03 0.04 -0.01 -0.04 1.67 1.63 1mpwA1 ARG 330 HG3 -0.04 -0.01 0.02 -0.04 1.67 1.59 1mpwA1 ARG 330 HD2 -0.05 -0.08 0.01 -0.04 3.22 3.06 1mpwA1 ARG 330 HD3 -0.04 0.00 0.01 -0.04 3.22 3.15 1mpwA1 GLU 331 H -0.03 0.47 -0.63 -0.55 8.60 7.87 1mpwA1 GLU 331 HA -0.02 0.17 1.05 -0.75 4.29 4.73 1mpwA1 GLU 331 HB2 -0.03 0.28 0.14 -0.04 2.09 2.43 1mpwA1 GLU 331 HB3 -0.02 -0.05 -0.03 -0.04 1.99 1.84 1mpwA1 GLU 331 HG2 -0.03 0.02 -0.10 -0.04 2.34 2.19 1mpwA1 GLU 331 HG3 -0.04 -0.17 -0.15 -0.04 2.34 1.93 1mpwA1 ASN 332 H -0.02 0.48 0.14 -0.55 8.53 8.58 1mpwA1 ASN 332 HA -0.01 0.03 0.81 -0.75 4.76 4.85 1mpwA1 ASN 332 HB2 -0.02 0.11 0.09 -0.04 2.88 3.01 1mpwA1 ASN 332 HB3 -0.01 0.02 0.05 -0.04 2.79 2.81 1mpwA1 ASN 332 HD21 -0.01 0.16 0.10 -0.04 7.03 7.24 1mpwA1 ASN 332 HD22 -0.03 0.19 0.08 -0.04 7.74 7.94 1mpwA1 ALA 333 H -0.00 0.05 0.11 -0.55 8.40 8.01 1mpwA1 ALA 333 HA -0.01 0.07 0.54 -0.75 4.34 4.18 1mpwA1 ALA 333 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.43 1mpwA1 ALA 334 H -0.01 0.05 0.18 -0.55 8.40 8.08 1mpwA1 ALA 334 HA -0.00 -0.03 0.35 -0.75 4.34 3.90 1mpwA1 ALA 334 HB3 0.01 0.03 0.02 -0.04 1.41 1.43 1mpwA1 PRO 335 HA -0.04 0.13 0.28 -0.51 4.44 4.30 1mpwA1 PRO 335 HB2 -0.06 0.06 0.00 -0.04 2.28 2.24 1mpwA1 PRO 335 HB3 -0.04 0.12 -0.21 -0.04 2.02 1.84 1mpwA1 PRO 335 HG2 -0.03 -0.11 0.07 -0.04 2.03 1.92 1mpwA1 PRO 335 HG3 -0.03 -0.02 0.04 -0.04 2.03 1.98 1mpwA1 PRO 335 HD2 -0.01 -0.07 0.16 -0.04 3.68 3.72 1mpwA1 PRO 335 HD3 -0.02 0.21 0.14 -0.04 3.65 3.95 1mpwA1 MET 336 H -0.02 0.01 -0.24 -0.55 8.47 7.67 1mpwA1 MET 336 HA -0.12 0.15 0.49 -0.75 4.52 4.29 1mpwA1 MET 336 HB2 0.00 -0.06 0.00 -0.04 2.15 2.05 1mpwA1 MET 336 HB3 -0.02 -0.01 0.10 -0.04 2.03 2.06 1mpwA1 MET 336 HG2 -0.03 -0.02 0.00 -0.04 2.63 2.55 1mpwA1 MET 336 HG3 -0.01 -0.03 -0.00 -0.04 2.56 2.47 1mpwA1 MET 336 HE3 -0.07 -0.01 0.02 -0.04 2.10 2.00 1mpwA1 HIS 337 H 0.04 0.59 -0.47 -0.55 8.41 8.03 1mpwA1 HIS 337 HA -0.05 0.04 0.72 -0.75 4.63 4.59 1mpwA1 HIS 337 HB2 -0.03 -0.14 0.00 -0.04 3.26 3.06 1mpwA1 HIS 337 HB3 -0.04 0.24 0.14 -0.04 3.20 3.50 1mpwA1 HIS 337 HD2 -0.01 -0.05 -0.23 -0.04 6.97 6.63 1mpwA1 HIS 337 HE1 0.06 -0.05 0.01 -0.04 7.75 7.72 1mpwA1 VAL 338 H -0.48 0.12 0.15 -0.55 8.24 7.47 1mpwA1 VAL 338 HA -0.32 0.18 0.69 -0.75 4.13 3.93 1mpwA1 VAL 338 HB -0.52 -0.04 0.11 -0.04 2.12 1.63 1mpwA1 VAL 338 HG13 -0.52 -0.03 -0.19 -0.04 0.97 0.19 1mpwA1 VAL 338 HG23 -0.82 0.03 -0.05 -0.04 0.95 0.07 1mpwA1 ASP 339 H -0.15 0.28 0.02 -0.55 8.40 8.00 1mpwA1 ASP 339 HA -0.13 0.13 0.77 -0.75 4.63 4.64 1mpwA1 ASP 339 HB2 0.11 0.12 -0.24 -0.04 2.71 2.65 1mpwA1 ASP 339 HB3 0.02 0.07 0.10 -0.04 2.70 2.86 1mpwA1 PHE 340 H -0.31 0.22 0.02 -0.55 8.34 7.72 1mpwA1 PHE 340 HA 0.04 0.11 0.29 -0.75 4.62 4.31 1mpwA1 PHE 340 HB2 0.01 0.01 -0.00 -0.04 3.15 3.13 1mpwA1 PHE 340 HB3 0.04 0.04 0.03 -0.04 3.06 3.13 1mpwA1 PHE 340 HD2 0.03 0.01 -0.04 -0.04 7.28 7.25 1mpwA1 PHE 340 HE2 0.13 0.11 -0.04 -0.04 7.38 7.54 1mpwA1 PHE 340 HZ 0.38 0.03 -0.09 -0.04 7.32 7.60 1mpwA1 SER 341 H 0.08 -0.02 -0.60 -0.55 8.46 7.38 1mpwA1 SER 341 HA 0.09 0.22 0.67 -0.75 4.49 4.72 1mpwA1 SER 341 HB2 0.05 -0.03 -0.07 -0.04 3.95 3.86 1mpwA1 SER 341 HB3 0.05 0.01 0.06 -0.04 3.93 4.01 1mpwA1 ARG 342 H 0.07 0.45 -0.28 -0.55 8.46 8.15 1mpwA1 ARG 342 HA 0.04 -0.08 0.34 -0.75 4.34 3.89 1mpwA1 ARG 342 HB2 0.04 0.04 0.14 -0.04 1.90 2.08 1mpwA1 ARG 342 HB3 0.06 0.03 0.06 -0.04 1.80 1.91 1mpwA1 ARG 342 HG2 0.04 -0.07 -0.44 -0.04 1.67 1.16 1mpwA1 ARG 342 HG3 0.03 -0.07 -0.08 -0.04 1.67 1.51 1mpwA1 ARG 342 HD2 0.01 0.02 0.04 -0.04 3.22 3.25 1mpwA1 ARG 342 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.14 1mpwA1 GLN 343 H 0.03 0.04 0.17 -0.55 8.47 8.16 1mpwA1 GLN 343 HA 0.03 0.12 0.34 -0.75 4.36 4.10 1mpwA1 GLN 343 HB2 0.02 -0.07 0.14 -0.04 2.15 2.20 1mpwA1 GLN 343 HB3 0.02 -0.00 -0.04 -0.04 2.02 1.95 1mpwA1 GLN 343 HG2 0.02 0.02 0.13 -0.04 2.40 2.53 1mpwA1 GLN 343 HG3 0.02 -0.03 0.05 -0.04 2.39 2.39 1mpwA1 GLN 343 HE21 0.02 -0.02 0.01 -0.04 6.97 6.94 1mpwA1 GLN 343 HE22 0.01 -0.03 0.02 -0.04 7.69 7.65 1mpwA1 LYS 344 H 0.02 0.14 -0.08 -0.55 8.42 7.95 1mpwA1 LYS 344 HA 0.02 0.15 0.77 -0.75 4.32 4.50 1mpwA1 LYS 344 HB2 0.01 0.00 -0.05 -0.04 1.87 1.79 1mpwA1 LYS 344 HB3 0.01 -0.02 0.13 -0.04 1.79 1.87 1mpwA1 LYS 344 HG2 0.00 -0.03 -0.03 -0.04 1.46 1.36 1mpwA1 LYS 344 HG3 -0.00 0.01 -0.19 -0.04 1.46 1.24 1mpwA1 LYS 344 HD2 0.00 0.05 -0.07 -0.04 1.69 1.63 1mpwA1 LYS 344 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 1mpwA1 LYS 344 HE2 -0.01 -0.04 -0.05 -0.04 2.99 2.85 1mpwA1 LYS 344 HE3 -0.02 -0.02 -0.18 -0.04 2.99 2.73 1mpwA1 VAL 345 H 0.03 0.20 -0.06 -0.55 8.24 7.86 1mpwA1 VAL 345 HA 0.04 0.14 0.64 -0.75 4.13 4.20 1mpwA1 VAL 345 HB 0.07 -0.05 0.08 -0.04 2.12 2.19 1mpwA1 VAL 345 HG13 0.16 -0.00 -0.30 -0.04 0.97 0.78 1mpwA1 VAL 345 HG23 0.07 0.04 -0.12 -0.04 0.95 0.89 1mpwA1 SER 346 H 0.01 0.28 0.12 -0.55 8.46 8.33 1mpwA1 SER 346 HA -0.08 0.11 0.84 -0.75 4.49 4.61 1mpwA1 SER 346 HB2 -0.02 -0.01 -0.09 -0.04 3.95 3.78 1mpwA1 SER 346 HB3 -0.01 0.12 0.04 -0.04 3.93 4.04 1mpwA1 HIS 347 H -0.26 0.27 0.17 -0.55 8.41 8.04 1mpwA1 HIS 347 HA -0.06 0.06 0.21 -0.75 4.63 4.09 1mpwA1 HIS 347 HB2 -0.11 -0.11 0.19 -0.04 3.26 3.20 1mpwA1 HIS 347 HB3 -0.07 0.28 -0.08 -0.04 3.20 3.28 1mpwA1 HIS 347 HD2 -0.03 0.07 -0.33 -0.04 6.97 6.63 1mpwA1 HIS 347 HE1 -0.01 -0.04 -0.11 -0.04 7.75 7.55 1mpwA1 THR 348 H 0.09 0.23 0.09 -0.55 8.28 8.14 1mpwA1 THR 348 HA 0.09 0.27 0.75 -0.75 4.39 4.75 1mpwA1 THR 348 HB 0.01 -0.00 0.01 -0.04 4.32 4.30 1mpwA1 THR 348 HG23 -0.04 -0.01 -0.20 -0.04 1.22 0.93 1mpwA1 THR 349 H 0.37 0.16 -0.02 -0.55 8.28 8.24 1mpwA1 THR 349 HA -0.23 0.10 0.38 -0.75 4.39 3.89 1mpwA1 THR 349 HB -0.80 -0.04 -0.01 -0.04 4.32 3.43 1mpwA1 THR 349 HG23 -0.62 -0.02 0.05 -0.04 1.22 0.59 1mpwA1 PHE 350 H 0.05 0.12 -0.26 -0.55 8.34 7.69 1mpwA1 PHE 350 HA -0.08 0.18 0.76 -0.75 4.62 4.73 1mpwA1 PHE 350 HB2 -0.01 0.06 0.02 -0.04 3.15 3.17 1mpwA1 PHE 350 HB3 -0.06 -0.11 0.20 -0.04 3.06 3.05 1mpwA1 PHE 350 HD2 -0.03 0.03 -0.03 -0.04 7.28 7.21 1mpwA1 PHE 350 HE2 -0.10 0.02 -0.07 -0.04 7.38 7.19 1mpwA1 PHE 350 HZ -0.16 0.02 -0.07 -0.04 7.32 7.07 1mpwA1 GLY 351 H -0.03 0.38 -0.54 -0.55 8.43 7.70 1mpwA1 GLY 351 HA2 -0.21 0.08 0.26 -0.51 4.01 3.64 1mpwA1 GLY 351 HA3 -0.09 0.15 0.63 -0.51 4.01 4.18 1mpwA1 HIS 352 H -0.29 0.30 0.07 -0.55 8.41 7.94 1mpwA1 HIS 352 HA -0.03 0.07 0.47 -0.75 4.63 4.39 1mpwA1 HIS 352 HB2 -0.05 0.08 -0.28 -0.04 3.26 2.98 1mpwA1 HIS 352 HB3 -0.01 0.03 -0.07 -0.04 3.20 3.11 1mpwA1 HIS 352 HD2 0.15 0.08 -0.18 -0.04 6.97 6.97 1mpwA1 HIS 352 HE1 0.02 0.00 0.00 -0.04 7.75 7.73 1mpwA1 GLY 353 H -0.43 0.14 0.10 -0.55 8.43 7.69 1mpwA1 GLY 353 HA2 -0.01 0.05 0.30 -0.51 4.01 3.84 1mpwA1 GLY 353 HA3 0.15 0.34 0.77 -0.51 4.01 4.76 1mpwA1 SER 354 H 0.13 0.29 0.18 -0.55 8.46 8.51 1mpwA1 SER 354 HA -0.05 0.10 0.48 -0.75 4.49 4.26 1mpwA1 SER 354 HB2 -0.20 -0.03 0.15 -0.04 3.95 3.83 1mpwA1 SER 354 HB3 -0.08 -0.02 0.15 -0.04 3.93 3.95 1mpwA1 HIS 355 H 0.13 0.11 -0.54 -0.55 8.41 7.57 1mpwA1 HIS 355 HA 0.02 0.23 0.83 -0.75 4.63 4.96 1mpwA1 HIS 355 HB2 0.04 0.02 -0.00 -0.04 3.26 3.28 1mpwA1 HIS 355 HB3 0.04 -0.01 0.10 -0.04 3.20 3.28 1mpwA1 HIS 355 HD2 0.10 -0.07 -0.02 -0.04 6.97 6.93 1mpwA1 HIS 355 HE1 0.07 0.26 0.08 -0.04 7.75 8.11 1mpwA1 LEU 356 H -0.01 0.19 -0.42 -0.55 8.37 7.59 1mpwA1 LEU 356 HA -0.00 0.04 0.23 -0.75 4.35 3.86 1mpwA1 LEU 356 HB2 -0.04 0.06 -0.01 -0.04 1.64 1.61 1mpwA1 LEU 356 HB3 -0.04 0.01 -0.22 -0.04 1.64 1.34 1mpwA1 LEU 356 HG -0.03 -0.02 -0.09 -0.04 1.64 1.46 1mpwA1 LEU 356 HD13 -0.01 0.01 -0.28 -0.04 0.93 0.61 1mpwA1 LEU 356 HD23 -0.07 0.03 -0.01 -0.04 0.89 0.80 1mpwA1 CYS 357 H 0.02 0.47 0.24 -0.55 8.50 8.69 1mpwA1 CYS 357 HA 0.01 0.07 0.41 -0.75 4.58 4.31 1mpwA1 CYS 357 HB2 0.12 0.17 0.20 -0.04 2.97 3.42 1mpwA1 CYS 357 HB3 -0.10 -0.07 0.21 -0.04 2.97 2.97 1mpwA1 LEU 358 H -0.02 0.21 0.20 -0.55 8.37 8.21 1mpwA1 LEU 358 HA -0.07 0.12 0.40 -0.75 4.35 4.05 1mpwA1 LEU 358 HB2 0.00 -0.01 0.05 -0.04 1.64 1.64 1mpwA1 LEU 358 HB3 -0.00 -0.00 -0.04 -0.04 1.64 1.56 1mpwA1 LEU 358 HG 0.01 0.10 0.03 -0.04 1.64 1.74 1mpwA1 LEU 358 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.84 1mpwA1 LEU 358 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.78 1mpwA1 GLY 359 H -0.08 0.08 -0.20 -0.55 8.43 7.67 1mpwA1 GLY 359 HA2 -0.07 0.27 0.60 -0.51 4.01 4.31 1mpwA1 GLY 359 HA3 -0.06 0.09 0.27 -0.51 4.01 3.81 1mpwA1 GLN 360 H -0.41 0.38 -0.46 -0.55 8.47 7.43 1mpwA1 GLN 360 HA -0.79 0.05 0.36 -0.75 4.36 3.22 1mpwA1 GLN 360 HB2 -1.64 -0.00 0.01 -0.04 2.15 0.47 1mpwA1 GLN 360 HB3 -1.39 0.02 0.08 -0.04 2.02 0.68 1mpwA1 GLN 360 HG2 -0.65 0.31 0.03 -0.04 2.40 2.06 1mpwA1 GLN 360 HG3 -1.17 -0.07 -0.09 -0.04 2.39 1.01 1mpwA1 GLN 360 HE21 -0.12 -0.05 -0.06 -0.04 6.97 6.70 1mpwA1 GLN 360 HE22 -0.26 0.30 -0.04 -0.04 7.69 7.64 1mpwA1 HIS 361 H -0.55 0.24 -0.22 -0.55 8.41 7.33 1mpwA1 HIS 361 HA -0.09 0.07 0.41 -0.75 4.63 4.27 1mpwA1 HIS 361 HB2 -0.06 0.09 0.01 -0.04 3.26 3.27 1mpwA1 HIS 361 HB3 -0.04 0.02 0.05 -0.04 3.20 3.18 1mpwA1 HIS 361 HD2 -0.06 -0.04 0.10 -0.04 6.97 6.93 1mpwA1 HIS 361 HE1 -0.06 0.03 -0.03 -0.04 7.75 7.65 1mpwA1 LEU 362 H -0.04 0.19 -0.29 -0.55 8.37 7.69 1mpwA1 LEU 362 HA 0.03 0.07 0.41 -0.75 4.35 4.10 1mpwA1 LEU 362 HB2 0.02 0.09 0.08 -0.04 1.64 1.79 1mpwA1 LEU 362 HB3 -0.01 0.11 0.14 -0.04 1.64 1.84 1mpwA1 LEU 362 HG 0.00 -0.04 -0.16 -0.04 1.64 1.41 1mpwA1 LEU 362 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 1mpwA1 LEU 362 HD23 0.06 0.01 -0.01 -0.04 0.89 0.90 1mpwA1 ALA 363 H -0.08 0.51 -0.13 -0.55 8.40 8.16 1mpwA1 ALA 363 HA 0.05 0.01 0.39 -0.75 4.34 4.04 1mpwA1 ALA 363 HB3 0.06 0.01 0.06 -0.04 1.41 1.49 1mpwA1 ARG 364 H -0.01 0.75 -0.02 -0.55 8.46 8.63 1mpwA1 ARG 364 HA 0.13 0.01 0.34 -0.75 4.34 4.06 1mpwA1 ARG 364 HB2 0.06 0.05 0.09 -0.04 1.90 2.06 1mpwA1 ARG 364 HB3 0.09 -0.03 -0.03 -0.04 1.80 1.79 1mpwA1 ARG 364 HG2 0.17 -0.02 -0.03 -0.04 1.67 1.75 1mpwA1 ARG 364 HG3 0.03 0.09 0.01 -0.04 1.67 1.76 1mpwA1 ARG 364 HD2 0.09 -0.01 -0.06 -0.04 3.22 3.20 1mpwA1 ARG 364 HD3 0.11 0.00 -0.05 -0.04 3.22 3.25 1mpwA1 ARG 365 H 0.07 0.44 -0.34 -0.55 8.46 8.07 1mpwA1 ARG 365 HA 0.09 -0.00 0.39 -0.75 4.34 4.07 1mpwA1 ARG 365 HB2 0.06 0.17 0.13 -0.04 1.90 2.22 1mpwA1 ARG 365 HB3 0.07 0.07 0.07 -0.04 1.80 1.97 1mpwA1 ARG 365 HG2 0.06 0.03 -0.06 -0.04 1.67 1.66 1mpwA1 ARG 365 HG3 0.09 -0.06 0.01 -0.04 1.67 1.67 1mpwA1 ARG 365 HD2 0.04 0.01 -0.07 -0.04 3.22 3.16 1mpwA1 ARG 365 HD3 0.05 -0.02 -0.03 -0.04 3.22 3.18 1mpwA1 GLU 366 H 0.10 0.57 -0.13 -0.55 8.60 8.59 1mpwA1 GLU 366 HA 0.28 0.02 0.33 -0.75 4.29 4.16 1mpwA1 GLU 366 HB2 0.12 0.08 0.18 -0.04 2.09 2.43 1mpwA1 GLU 366 HB3 0.15 -0.05 -0.02 -0.04 1.99 2.03 1mpwA1 GLU 366 HG2 -0.17 -0.04 0.01 -0.04 2.34 2.10 1mpwA1 GLU 366 HG3 -0.01 0.25 0.10 -0.04 2.34 2.64 1mpwA1 ILE 367 H 0.20 0.59 -0.07 -0.55 8.25 8.42 1mpwA1 ILE 367 HA 0.27 0.00 0.33 -0.75 4.18 4.03 1mpwA1 ILE 367 HB 0.20 0.08 0.11 -0.04 1.89 2.24 1mpwA1 ILE 367 HG12 0.50 -0.04 -0.03 -0.04 1.49 1.88 1mpwA1 ILE 367 HG13 0.26 0.06 0.07 -0.04 1.21 1.56 1mpwA1 ILE 367 HG23 0.26 -0.01 -0.16 -0.04 0.93 0.98 1mpwA1 ILE 367 HD13 0.12 -0.02 -0.15 -0.04 0.88 0.78 1mpwA1 ILE 368 H 0.14 0.68 -0.18 -0.55 8.25 8.34 1mpwA1 ILE 368 HA 0.09 0.01 0.38 -0.75 4.18 3.90 1mpwA1 ILE 368 HB 0.09 0.12 0.14 -0.04 1.89 2.20 1mpwA1 ILE 368 HG12 0.07 -0.03 -0.08 -0.04 1.49 1.40 1mpwA1 ILE 368 HG13 0.10 0.11 0.06 -0.04 1.21 1.44 1mpwA1 ILE 368 HG23 0.06 -0.02 -0.14 -0.04 0.93 0.78 1mpwA1 ILE 368 HD13 0.06 -0.02 -0.03 -0.04 0.88 0.85 1mpwA1 VAL 369 H 0.16 0.63 -0.08 -0.55 8.24 8.40 1mpwA1 VAL 369 HA 0.09 -0.01 0.39 -0.75 4.13 3.85 1mpwA1 VAL 369 HB 0.25 0.14 0.10 -0.04 2.12 2.57 1mpwA1 VAL 369 HG13 0.11 -0.02 -0.09 -0.04 0.97 0.93 1mpwA1 VAL 369 HG23 0.12 0.01 0.01 -0.04 0.95 1.06 1mpwA1 THR 370 H 0.20 0.52 -0.29 -0.55 8.28 8.15 1mpwA1 THR 370 HA 0.04 -0.02 0.32 -0.75 4.39 3.98 1mpwA1 THR 370 HB 0.18 0.15 0.16 -0.04 4.32 4.77 1mpwA1 THR 370 HG23 0.08 -0.03 -0.13 -0.04 1.22 1.10 1mpwA1 LEU 371 H 0.09 0.60 -0.06 -0.55 8.37 8.45 1mpwA1 LEU 371 HA 0.03 -0.02 0.31 -0.75 4.35 3.92 1mpwA1 LEU 371 HB2 0.04 0.07 0.16 -0.04 1.64 1.86 1mpwA1 LEU 371 HB3 0.01 -0.03 -0.02 -0.04 1.64 1.56 1mpwA1 LEU 371 HG 0.05 0.12 0.02 -0.04 1.64 1.79 1mpwA1 LEU 371 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.77 1mpwA1 LEU 371 HD23 -0.02 -0.02 -0.08 -0.04 0.89 0.73 1mpwA1 LYS 372 H 0.05 0.66 -0.10 -0.55 8.42 8.48 1mpwA1 LYS 372 HA 0.03 0.03 0.38 -0.75 4.32 4.00 1mpwA1 LYS 372 HB2 0.04 -0.01 0.10 -0.04 1.87 1.96 1mpwA1 LYS 372 HB3 0.05 0.03 0.16 -0.04 1.79 1.99 1mpwA1 LYS 372 HG2 0.03 -0.06 -0.03 -0.04 1.46 1.37 1mpwA1 LYS 372 HG3 0.02 0.00 -0.21 -0.04 1.46 1.23 1mpwA1 LYS 372 HD2 0.02 0.02 0.07 -0.04 1.69 1.76 1mpwA1 LYS 372 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 1mpwA1 LYS 372 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 1mpwA1 LYS 372 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 1mpwA1 GLU 373 H 0.05 0.70 -0.02 -0.55 8.60 8.77 1mpwA1 GLU 373 HA -0.00 0.04 0.43 -0.75 4.29 4.00 1mpwA1 GLU 373 HB2 0.00 0.10 0.00 -0.04 2.09 2.15 1mpwA1 GLU 373 HB3 -0.03 -0.08 -0.04 -0.04 1.99 1.81 1mpwA1 GLU 373 HG2 0.04 0.17 0.11 -0.04 2.34 2.62 1mpwA1 GLU 373 HG3 0.02 -0.08 0.01 -0.04 2.34 2.25 1mpwA1 TRP 374 H 0.15 0.62 -0.15 -0.55 7.97 8.05 1mpwA1 TRP 374 HA -0.23 0.05 0.50 -0.75 4.62 4.19 1mpwA1 TRP 374 HB2 -0.31 -0.02 0.04 -0.04 3.23 2.91 1mpwA1 TRP 374 HB3 -0.16 0.07 0.07 -0.04 3.23 3.16 1mpwA1 TRP 374 HD1 -0.06 0.05 -0.47 -0.04 7.22 6.70 1mpwA1 TRP 374 HE1 -1.63 0.09 -0.16 -0.04 10.20 8.46 1mpwA1 TRP 374 HE3 -0.66 0.00 -0.08 -0.04 7.59 6.81 1mpwA1 TRP 374 HZ2 -0.95 0.01 -0.16 -0.04 7.44 6.30 1mpwA1 TRP 374 HZ3 -0.30 -0.02 -0.13 -0.04 7.13 6.64 1mpwA1 TRP 374 HH2 -0.02 -0.07 -0.16 -0.04 7.19 6.90 1mpwA1 LEU 375 H 0.20 0.50 -0.06 -0.55 8.37 8.46 1mpwA1 LEU 375 HA 0.20 0.05 0.15 -0.75 4.35 3.99 1mpwA1 LEU 375 HB2 0.08 0.16 0.08 -0.04 1.64 1.93 1mpwA1 LEU 375 HB3 0.08 -0.03 -0.05 -0.04 1.64 1.59 1mpwA1 LEU 375 HG 0.20 -0.03 0.04 -0.04 1.64 1.82 1mpwA1 LEU 375 HD13 0.06 -0.02 -0.06 -0.04 0.93 0.87 1mpwA1 LEU 375 HD23 0.21 -0.00 -0.05 -0.04 0.89 1.01 1mpwA1 THR 376 H 0.01 0.35 -0.38 -0.55 8.28 7.71 1mpwA1 THR 376 HA -0.02 0.05 0.42 -0.75 4.39 4.09 1mpwA1 THR 376 HB -0.00 0.32 0.17 -0.04 4.32 4.76 1mpwA1 THR 376 HG23 -0.04 0.01 -0.10 -0.04 1.22 1.05 1mpwA1 ARG 377 H -0.16 0.30 -0.55 -0.55 8.46 7.49 1mpwA1 ARG 377 HA -0.13 0.28 1.14 -0.75 4.34 4.87 1mpwA1 ARG 377 HB2 -0.34 0.06 0.05 -0.04 1.90 1.63 1mpwA1 ARG 377 HB3 -0.23 -0.11 0.06 -0.04 1.80 1.49 1mpwA1 ARG 377 HG2 -0.10 0.04 -0.03 -0.04 1.67 1.53 1mpwA1 ARG 377 HG3 -0.11 0.02 -0.20 -0.04 1.67 1.35 1mpwA1 ARG 377 HD2 -0.17 0.08 -0.02 -0.04 3.22 3.07 1mpwA1 ARG 377 HD3 -0.14 -0.06 -0.02 -0.04 3.22 2.95 1mpwA1 ILE 378 H -0.31 0.72 0.06 -0.55 8.25 8.17 1mpwA1 ILE 378 HA -0.37 0.13 0.73 -0.75 4.18 3.91 1mpwA1 ILE 378 HB -1.54 -0.02 0.02 -0.04 1.89 0.31 1mpwA1 ILE 378 HG12 -0.76 0.11 -0.17 -0.04 1.49 0.62 1mpwA1 ILE 378 HG13 -0.92 -0.08 -0.47 -0.04 1.21 -0.29 1mpwA1 ILE 378 HG23 -1.25 -0.02 -0.12 -0.04 0.93 -0.51 1mpwA1 ILE 378 HD13 -1.80 -0.02 -0.15 -0.04 0.88 -1.12 1mpwA1 PRO 379 HA 0.11 -0.01 0.40 -0.51 4.44 4.43 1mpwA1 PRO 379 HB2 0.01 -0.09 -0.03 -0.04 2.28 2.13 1mpwA1 PRO 379 HB3 0.01 0.14 0.12 -0.04 2.02 2.25 1mpwA1 PRO 379 HG2 -0.01 0.01 0.03 -0.04 2.03 2.03 1mpwA1 PRO 379 HG3 -0.02 0.03 0.01 -0.04 2.03 2.01 1mpwA1 PRO 379 HD2 -0.10 0.16 -0.19 -0.04 3.68 3.50 1mpwA1 PRO 379 HD3 -0.07 0.23 -0.22 -0.04 3.65 3.54 1mpwA1 ASP 380 H 0.04 0.19 -0.32 -0.55 8.40 7.77 1mpwA1 ASP 380 HA -0.10 0.21 1.08 -0.75 4.63 5.08 1mpwA1 ASP 380 HB2 0.01 -0.00 -0.08 -0.04 2.71 2.60 1mpwA1 ASP 380 HB3 0.07 -0.04 0.08 -0.04 2.70 2.77 1mpwA1 PHE 381 H -0.33 0.39 0.20 -0.55 8.34 8.05 1mpwA1 PHE 381 HA 0.28 0.07 0.74 -0.75 4.62 4.97 1mpwA1 PHE 381 HB2 0.38 0.05 0.05 -0.04 3.15 3.59 1mpwA1 PHE 381 HB3 0.08 0.08 -0.21 -0.04 3.06 2.97 1mpwA1 PHE 381 HD2 0.08 0.18 -0.33 -0.04 7.28 7.17 1mpwA1 PHE 381 HE2 0.01 0.03 -0.15 -0.04 7.38 7.23 1mpwA1 PHE 381 HZ -0.31 -0.08 -0.15 -0.04 7.32 6.74 1mpwA1 SER 382 H 0.35 0.55 0.33 -0.55 8.46 9.15 1mpwA1 SER 382 HA 0.04 0.37 0.93 -0.75 4.49 5.07 1mpwA1 SER 382 HB2 0.10 -0.04 -0.00 -0.04 3.95 3.96 1mpwA1 SER 382 HB3 0.04 -0.04 0.21 -0.04 3.93 4.10 1mpwA1 ILE 383 H 0.05 0.17 0.16 -0.55 8.25 8.08 1mpwA1 ILE 383 HA 0.11 0.22 0.83 -0.75 4.18 4.59 1mpwA1 ILE 383 HB 0.03 -0.04 0.11 -0.04 1.89 1.95 1mpwA1 ILE 383 HG12 0.04 0.01 0.01 -0.04 1.49 1.51 1mpwA1 ILE 383 HG13 0.03 -0.01 -0.07 -0.04 1.21 1.11 1mpwA1 ILE 383 HG23 0.03 0.06 -0.06 -0.04 0.93 0.92 1mpwA1 ILE 383 HD13 -0.00 0.00 -0.00 -0.04 0.88 0.84 1mpwA1 ALA 384 H 0.08 0.54 0.11 -0.55 8.40 8.58 1mpwA1 ALA 384 HA 0.05 0.05 0.29 -0.75 4.34 3.97 1mpwA1 ALA 384 HB3 0.04 -0.02 -0.00 -0.04 1.41 1.38 1mpwA1 PRO 385 HA 0.02 0.03 0.46 -0.51 4.44 4.44 1mpwA1 PRO 385 HB2 0.01 -0.01 0.10 -0.04 2.28 2.34 1mpwA1 PRO 385 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 1mpwA1 PRO 385 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 1mpwA1 PRO 385 HG3 0.02 0.08 0.11 -0.04 2.03 2.19 1mpwA1 PRO 385 HD2 0.01 0.06 0.16 -0.04 3.68 3.88 1mpwA1 PRO 385 HD3 0.03 0.12 0.18 -0.04 3.65 3.94 1mpwA1 GLY 386 H 0.01 0.13 0.16 -0.55 8.43 8.18 1mpwA1 GLY 386 HA2 0.01 -0.02 0.38 -0.51 4.01 3.87 1mpwA1 GLY 386 HA3 0.01 0.07 0.51 -0.51 4.01 4.09 1mpwA1 ALA 387 H 0.02 0.41 -0.63 -0.55 8.40 7.66 1mpwA1 ALA 387 HA 0.01 -0.08 0.30 -0.75 4.34 3.82 1mpwA1 ALA 387 HB3 0.03 -0.01 0.01 -0.04 1.41 1.40 1mpwA1 GLN 388 H 0.01 0.08 0.11 -0.55 8.47 8.13 1mpwA1 GLN 388 HA 0.00 0.18 0.84 -0.75 4.36 4.63 1mpwA1 GLN 388 HB2 0.01 -0.07 0.22 -0.04 2.15 2.26 1mpwA1 GLN 388 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 1mpwA1 GLN 388 HG2 0.01 0.09 0.01 -0.04 2.40 2.47 1mpwA1 GLN 388 HG3 0.00 -0.07 0.04 -0.04 2.39 2.33 1mpwA1 GLN 388 HE21 -0.00 -0.02 0.02 -0.04 6.97 6.94 1mpwA1 GLN 388 HE22 -0.00 -0.02 0.03 -0.04 7.69 7.65 1mpwA1 ILE 389 H -0.00 0.22 0.04 -0.55 8.25 7.96 1mpwA1 ILE 389 HA 0.02 -0.00 0.33 -0.75 4.18 3.77 1mpwA1 ILE 389 HB -0.02 0.02 0.09 -0.04 1.89 1.93 1mpwA1 ILE 389 HG12 0.01 0.07 0.02 -0.04 1.49 1.56 1mpwA1 ILE 389 HG13 0.02 0.02 0.03 -0.04 1.21 1.24 1mpwA1 ILE 389 HG23 0.08 0.02 -0.04 -0.04 0.93 0.95 1mpwA1 ILE 389 HD13 0.03 0.01 0.01 -0.04 0.88 0.89 1mpwA1 GLN 390 H 0.04 0.12 0.28 -0.55 8.47 8.37 1mpwA1 GLN 390 HA -0.02 0.24 1.13 -0.75 4.36 4.95 1mpwA1 GLN 390 HB2 0.05 -0.13 0.19 -0.04 2.15 2.22 1mpwA1 GLN 390 HB3 0.05 0.10 0.00 -0.04 2.02 2.14 1mpwA1 GLN 390 HG2 0.01 0.11 -0.12 -0.04 2.40 2.36 1mpwA1 GLN 390 HG3 0.02 0.10 -0.01 -0.04 2.39 2.45 1mpwA1 GLN 390 HE21 0.02 -0.04 0.00 -0.04 6.97 6.92 1mpwA1 GLN 390 HE22 0.02 0.02 0.01 -0.04 7.69 7.70 1mpwA1 HIS 391 H 0.09 0.21 0.19 -0.55 8.41 8.35 1mpwA1 HIS 391 HA 0.06 0.19 1.01 -0.75 4.63 5.14 1mpwA1 HIS 391 HB2 0.16 -0.02 0.10 -0.04 3.26 3.48 1mpwA1 HIS 391 HB3 0.26 0.09 0.15 -0.04 3.20 3.65 1mpwA1 HIS 391 HD2 0.03 -0.01 -0.42 -0.04 6.97 6.52 1mpwA1 HIS 391 HE1 0.30 0.06 0.00 -0.04 7.75 8.07 1mpwA1 LYS 392 H 0.19 0.63 0.38 -0.55 8.42 9.07 1mpwA1 LYS 392 HA 0.14 0.14 0.81 -0.75 4.32 4.65 1mpwA1 LYS 392 HB2 0.10 -0.07 -0.05 -0.04 1.87 1.81 1mpwA1 LYS 392 HB3 0.12 0.11 -0.11 -0.04 1.79 1.87 1mpwA1 LYS 392 HG2 0.09 0.04 -0.08 -0.04 1.46 1.46 1mpwA1 LYS 392 HG3 0.07 -0.03 -0.08 -0.04 1.46 1.38 1mpwA1 LYS 392 HD2 0.10 0.12 0.04 -0.04 1.69 1.91 1mpwA1 LYS 392 HD3 0.08 -0.01 0.09 -0.04 1.68 1.80 1mpwA1 LYS 392 HE2 0.06 0.05 -0.00 -0.04 2.99 3.06 1mpwA1 LYS 392 HE3 0.05 -0.07 -0.00 -0.04 2.99 2.93 1mpwA1 SER 393 H 0.15 0.24 0.12 -0.55 8.46 8.42 1mpwA1 SER 393 HA 0.26 0.06 0.90 -0.75 4.49 4.96 1mpwA1 SER 393 HB2 0.26 -0.13 -0.04 -0.04 3.95 4.00 1mpwA1 SER 393 HB3 0.12 -0.02 -0.10 -0.04 3.93 3.88 1mpwA1 GLY 394 H 0.18 0.18 0.02 -0.55 8.43 8.25 1mpwA1 GLY 394 HA2 -0.14 0.05 0.33 -0.51 4.01 3.74 1mpwA1 GLY 394 HA3 0.16 0.19 0.45 -0.51 4.01 4.30 1mpwA1 ILE 395 H 0.00 0.58 0.33 -0.55 8.25 8.61 1mpwA1 ILE 395 HA -0.33 0.19 0.62 -0.75 4.18 3.91 1mpwA1 ILE 395 HB -0.21 -0.04 0.22 -0.04 1.89 1.81 1mpwA1 ILE 395 HG12 -0.27 0.07 0.27 -0.04 1.49 1.52 1mpwA1 ILE 395 HG13 -1.26 0.06 0.19 -0.04 1.21 0.16 1mpwA1 ILE 395 HG23 -0.86 -0.01 -0.07 -0.04 0.93 -0.05 1mpwA1 ILE 395 HD13 -0.96 0.00 0.18 -0.04 0.88 0.06 1mpwA1 VAL 396 H 0.00 0.21 -0.11 -0.55 8.24 7.79 1mpwA1 VAL 396 HA -0.07 0.23 0.97 -0.75 4.13 4.51 1mpwA1 VAL 396 HB 0.06 -0.07 0.09 -0.04 2.12 2.16 1mpwA1 VAL 396 HG13 0.05 0.11 -0.05 -0.04 0.97 1.05 1mpwA1 VAL 396 HG23 0.04 -0.04 -0.13 -0.04 0.95 0.78 1mpwA1 SER 397 H -0.04 0.61 0.24 -0.55 8.46 8.72 1mpwA1 SER 397 HA 0.13 0.15 0.74 -0.75 4.49 4.75 1mpwA1 SER 397 HB2 -0.04 0.02 0.14 -0.04 3.95 4.03 1mpwA1 SER 397 HB3 0.20 -0.00 0.19 -0.04 3.93 4.28 1mpwA1 GLY 398 H 0.20 0.58 0.38 -0.55 8.43 9.03 1mpwA1 GLY 398 HA2 -0.03 0.12 0.55 -0.51 4.01 4.14 1mpwA1 GLY 398 HA3 0.01 0.05 0.27 -0.51 4.01 3.83 1mpwA1 VAL 399 H -0.31 0.20 0.13 -0.55 8.24 7.71 1mpwA1 VAL 399 HA -0.08 0.17 0.93 -0.75 4.13 4.38 1mpwA1 VAL 399 HB -0.26 -0.04 0.00 -0.04 2.12 1.79 1mpwA1 VAL 399 HG13 -0.03 -0.02 -0.21 -0.04 0.97 0.67 1mpwA1 VAL 399 HG23 -1.00 0.02 -0.26 -0.04 0.95 -0.33 1mpwA1 GLN 400 H 0.06 0.73 0.36 -0.55 8.47 9.07 1mpwA1 GLN 400 HA 0.02 0.05 0.42 -0.75 4.36 4.10 1mpwA1 GLN 400 HB2 0.06 0.09 0.08 -0.04 2.15 2.33 1mpwA1 GLN 400 HB3 0.04 -0.07 0.19 -0.04 2.02 2.15 1mpwA1 GLN 400 HG2 0.03 -0.04 -0.08 -0.04 2.40 2.26 1mpwA1 GLN 400 HG3 0.04 -0.00 0.01 -0.04 2.39 2.40 1mpwA1 GLN 400 HE21 0.03 0.00 -0.01 -0.04 6.97 6.95 1mpwA1 GLN 400 HE22 0.03 -0.04 -0.03 -0.04 7.69 7.61 1mpwA1 ALA 401 H 0.03 0.29 0.13 -0.55 8.40 8.30 1mpwA1 ALA 401 HA 0.03 0.05 0.51 -0.75 4.34 4.18 1mpwA1 ALA 401 HB3 0.04 0.03 -0.07 -0.04 1.41 1.36 1mpwA1 LEU 402 H 0.08 0.02 -0.02 -0.55 8.37 7.90 1mpwA1 LEU 402 HA 0.04 0.27 0.83 -0.75 4.35 4.74 1mpwA1 LEU 402 HB2 0.06 -0.06 -0.17 -0.04 1.64 1.43 1mpwA1 LEU 402 HB3 0.12 -0.12 0.13 -0.04 1.64 1.74 1mpwA1 LEU 402 HG -0.03 0.04 -0.01 -0.04 1.64 1.60 1mpwA1 LEU 402 HD13 -0.20 -0.01 -0.14 -0.04 0.93 0.54 1mpwA1 LEU 402 HD23 0.01 0.03 -0.09 -0.04 0.89 0.79 1mpwA1 PRO 403 HA 0.10 0.13 0.77 -0.51 4.44 4.93 1mpwA1 PRO 403 HB2 0.05 -0.04 0.14 -0.04 2.28 2.39 1mpwA1 PRO 403 HB3 0.05 0.07 0.11 -0.04 2.02 2.20 1mpwA1 PRO 403 HG2 0.04 0.06 0.04 -0.04 2.03 2.12 1mpwA1 PRO 403 HG3 0.04 0.01 0.00 -0.04 2.03 2.04 1mpwA1 PRO 403 HD2 0.05 0.15 0.15 -0.04 3.68 3.98 1mpwA1 PRO 403 HD3 0.05 0.13 -0.18 -0.04 3.65 3.60 1mpwA1 LEU 404 H 0.17 0.65 0.51 -0.55 8.37 9.16 1mpwA1 LEU 404 HA 0.21 0.29 1.21 -0.75 4.35 5.31 1mpwA1 LEU 404 HB2 0.47 -0.12 0.07 -0.04 1.64 2.02 1mpwA1 LEU 404 HB3 0.49 0.13 -0.02 -0.04 1.64 2.20 1mpwA1 LEU 404 HG 0.14 -0.07 -0.27 -0.04 1.64 1.40 1mpwA1 LEU 404 HD13 -0.25 -0.01 -0.13 -0.04 0.93 0.50 1mpwA1 LEU 404 HD23 0.15 0.07 -0.14 -0.04 0.89 0.93 1mpwA1 VAL 405 H 0.29 0.60 0.28 -0.55 8.24 8.87 1mpwA1 VAL 405 HA -0.15 0.29 1.09 -0.75 4.13 4.60 1mpwA1 VAL 405 HB -0.04 0.08 0.15 -0.04 2.12 2.28 1mpwA1 VAL 405 HG13 -0.01 -0.03 -0.11 -0.04 0.97 0.78 1mpwA1 VAL 405 HG23 0.10 -0.02 -0.25 -0.04 0.95 0.74 1mpwA1 TRP 406 H -0.34 0.84 0.37 -0.55 7.97 8.29 1mpwA1 TRP 406 HA 0.08 -0.03 0.37 -0.75 4.62 4.29 1mpwA1 TRP 406 HB2 0.11 0.20 0.25 -0.04 3.23 3.74 1mpwA1 TRP 406 HB3 0.22 0.05 0.18 -0.04 3.23 3.65 1mpwA1 TRP 406 HD1 0.00 0.03 -0.62 -0.04 7.22 6.60 1mpwA1 TRP 406 HE1 -0.08 0.39 0.01 -0.04 10.20 10.48 1mpwA1 TRP 406 HE3 0.17 0.02 -0.65 -0.04 7.59 7.09 1mpwA1 TRP 406 HZ2 -0.13 0.32 -0.18 -0.04 7.44 7.40 1mpwA1 TRP 406 HZ3 0.18 -0.10 -0.34 -0.04 7.13 6.83 1mpwA1 TRP 406 HH2 0.00 -0.00 -0.32 -0.04 7.19 6.83 1mpwA1 ASP 407 H 0.30 0.21 0.15 -0.55 8.40 8.51 1mpwA1 ASP 407 HA 0.01 0.23 0.89 -0.75 4.63 5.01 1mpwA1 ASP 407 HB2 0.07 0.02 0.08 -0.04 2.71 2.83 1mpwA1 ASP 407 HB3 0.11 -0.00 0.19 -0.04 2.70 2.96 1mpwA1 PRO 408 HA 0.26 0.15 0.39 -0.51 4.44 4.73 1mpwA1 PRO 408 HB2 0.03 -0.06 0.01 -0.04 2.28 2.22 1mpwA1 PRO 408 HB3 0.07 0.06 0.11 -0.04 2.02 2.22 1mpwA1 PRO 408 HG2 -0.06 0.09 0.07 -0.04 2.03 2.09 1mpwA1 PRO 408 HG3 -0.07 0.09 -0.03 -0.04 2.03 1.98 1mpwA1 PRO 408 HD2 -0.01 0.00 0.26 -0.04 3.68 3.89 1mpwA1 PRO 408 HD3 -0.12 0.37 0.41 -0.04 3.65 4.28 1mpwA1 ALA 409 H 0.06 0.05 -0.27 -0.55 8.40 7.70 1mpwA1 ALA 409 HA 0.03 0.10 0.52 -0.75 4.34 4.24 1mpwA1 ALA 409 HB3 0.03 -0.01 0.05 -0.04 1.41 1.44 1mpwA1 THR 410 H 0.10 0.34 -0.29 -0.55 8.28 7.88 1mpwA1 THR 410 HA 0.04 0.14 0.71 -0.75 4.39 4.52 1mpwA1 THR 410 HB 0.04 -0.03 0.17 -0.04 4.32 4.46 1mpwA1 THR 410 HG23 0.06 -0.05 -0.01 -0.04 1.22 1.18 1mpwA1 THR 411 H 0.05 0.27 -0.45 -0.55 8.28 7.60 1mpwA1 THR 411 HA -0.04 0.22 0.91 -0.75 4.39 4.72 1mpwA1 THR 411 HB -0.08 0.11 0.20 -0.04 4.32 4.50 1mpwA1 THR 411 HG23 -0.05 -0.03 -0.04 -0.04 1.22 1.06 1mpwA1 LYS 412 H -0.08 0.45 0.22 -0.55 8.42 8.45 1mpwA1 LYS 412 HA -0.02 0.02 0.68 -0.75 4.32 4.24 1mpwA1 LYS 412 HB2 -0.02 -0.02 0.04 -0.04 1.87 1.83 1mpwA1 LYS 412 HB3 -0.02 0.08 -0.25 -0.04 1.79 1.56 1mpwA1 LYS 412 HG2 -0.04 0.02 -0.07 -0.04 1.46 1.32 1mpwA1 LYS 412 HG3 -0.02 -0.08 -0.05 -0.04 1.46 1.27 1mpwA1 LYS 412 HD2 -0.04 -0.08 -0.24 -0.04 1.69 1.29 1mpwA1 LYS 412 HD3 -0.07 -0.00 0.10 -0.04 1.68 1.66 1mpwA1 LYS 412 HE2 -0.04 0.03 -0.17 -0.04 2.99 2.77 1mpwA1 LYS 412 HE3 -0.03 0.02 0.03 -0.04 2.99 2.98 1mpwA1 ALA 413 H -0.02 0.09 0.15 -0.55 8.40 8.07 1mpwA1 ALA 413 HA -0.04 0.03 0.52 -0.75 4.34 4.09 1mpwA1 ALA 413 HB3 -0.02 -0.01 0.10 -0.04 1.41 1.45 1mpwA1 VAL 414 H -0.04 0.05 0.11 -0.55 8.24 7.81 1mpwA1 VAL 414 HA -0.02 0.14 0.46 -0.75 4.13 3.95 1mpwA1 VAL 414 HB -0.04 0.18 -0.16 -0.04 2.12 2.06 1mpwA1 VAL 414 HG13 -0.02 -0.02 0.01 -0.04 0.97 0.89 1mpwA1 VAL 414 HG23 -0.02 0.03 -0.03 -0.04 0.95 0.89