============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. PHE 3 1.000 33.097 7.788 78.361 -99.200 -91.000 TYR 10 0.840 28.903 10.508 62.256 -99.200 -91.000 PHE 12 1.000 24.546 11.333 67.731 -99.200 -91.000 PHE 13 1.000 28.965 11.639 75.881 -99.200 -91.000 PHE 54 1.000 35.816 23.626 75.833 -99.200 -91.000 TYR 85 0.840 10.542 21.644 61.031 -99.200 -91.000 PHE 120 1.000 16.455 12.358 63.125 -99.200 -91.000 PHE 123 1.000 20.778 15.761 67.172 -99.200 -91.000 PHE 136 1.000 36.096 18.951 62.542 -99.200 -91.000 HIS 138 0.900 36.951 10.114 67.406 -99.200 -91.000 PHE 141 1.000 26.321 15.002 66.752 -99.200 -91.000 HIS 148 0.900 7.168 10.168 69.287 -99.200 -91.000 TRP 159 1.040 8.862 10.081 54.644 -99.200 -91.000 TRP6 159 1.020 9.870 12.216 54.559 -99.200 -91.000 PHE 162 1.000 -1.329 14.433 52.196 -99.200 -91.000 TYR 180 0.840 14.697 14.249 57.023 -99.200 -91.000 TYR 182 0.840 24.072 8.585 54.354 -99.200 -91.000 HIS 213 0.900 19.970 -1.106 76.279 -99.200 -91.000 TYR 225 0.840 30.730 1.502 74.844 -99.200 -91.000 TRP 247 1.040 29.938 4.743 99.468 -99.200 -91.000 TRP6 247 1.020 30.001 2.598 100.465 -99.200 -91.000 PHE 270 1.000 35.148 7.752 92.236 -99.200 -91.000 HIS 310 0.900 -12.276 26.782 98.525 -99.200 -91.000 PHE 339 1.000 -6.871 23.598 106.487 -99.200 -91.000 HIS 342 0.900 -9.704 12.776 95.703 -99.200 -91.000 HIS 360 0.900 1.659 1.562 82.436 -99.200 -91.000 TYR 366 0.840 -5.869 11.439 74.291 -99.200 -91.000 HIS 369 0.900 -12.441 9.952 71.936 -99.200 -91.000 PHE 401 1.000 -5.575 18.624 82.912 -99.200 -91.000 PHE 404 1.000 -3.964 13.019 88.105 -99.200 -91.000 PHE 415 1.000 -6.575 23.179 100.999 -99.200 -91.000 HIS 425 0.900 2.204 22.587 72.118 -99.200 -91.000 HIS 474 0.900 0.786 34.985 85.119 -99.200 -91.000 TRP 476 1.040 0.260 30.775 95.150 -99.200 -91.000 TRP6 476 1.020 1.258 29.792 97.059 -99.200 -91.000 TRP 478 1.040 9.423 28.452 90.041 -99.200 -91.000 TRP6 478 1.020 11.343 28.067 88.711 -99.200 -91.000 HIS 512 0.900 14.611 31.535 86.812 -99.200 -91.000 HIS 538 0.900 10.767 24.617 112.728 -99.200 -91.000 HIS 539 0.900 2.666 26.925 111.370 -99.200 -91.000 HIS 540 0.900 7.804 28.894 114.722 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ihuA1 MET 1 HA 0.03 -0.06 0.20 -0.75 4.52 3.93 1ihuA1 MET 1 HB2 -0.45 -0.03 -0.04 -0.04 2.15 1.60 1ihuA1 MET 1 HB3 0.01 -0.11 -0.06 -0.04 2.03 1.82 1ihuA1 MET 1 HG2 -0.03 0.08 0.03 -0.04 2.63 2.67 1ihuA1 MET 1 HG3 0.08 -0.01 -0.04 -0.04 2.56 2.56 1ihuA1 MET 1 HE3 0.06 0.03 -0.07 -0.04 2.10 2.07 1ihuA1 GLN 2 H 0.10 0.13 0.04 -0.55 8.47 8.19 1ihuA1 GLN 2 HA 0.06 0.12 0.42 -0.75 4.36 4.20 1ihuA1 GLN 2 HB2 0.24 -0.03 -0.05 -0.04 2.15 2.27 1ihuA1 GLN 2 HB3 0.24 0.07 -0.01 -0.04 2.02 2.28 1ihuA1 GLN 2 HG2 0.07 0.02 0.02 -0.04 2.40 2.47 1ihuA1 GLN 2 HG3 0.08 -0.04 0.04 -0.04 2.39 2.43 1ihuA1 GLN 2 HE21 0.03 -0.03 0.10 -0.04 6.97 7.03 1ihuA1 GLN 2 HE22 0.07 0.02 -0.02 -0.04 7.69 7.71 1ihuA1 PHE 3 H 0.29 0.02 -0.26 -0.55 8.34 7.84 1ihuA1 PHE 3 HA -0.61 0.17 0.27 -0.75 4.62 3.70 1ihuA1 PHE 3 HB2 -0.20 0.04 -0.06 -0.04 3.15 2.89 1ihuA1 PHE 3 HB3 0.08 -0.04 -0.09 -0.04 3.06 2.97 1ihuA1 PHE 3 HD2 0.00 -0.01 -0.22 -0.04 7.28 7.01 1ihuA1 PHE 3 HE2 0.15 0.01 -0.17 -0.04 7.38 7.33 1ihuA1 PHE 3 HZ 0.08 -0.01 -0.15 -0.04 7.32 7.20 1ihuA1 LEU 4 H -0.56 0.16 -0.68 -0.55 8.37 6.74 1ihuA1 LEU 4 HA -0.42 0.09 0.41 -0.75 4.35 3.67 1ihuA1 LEU 4 HB2 -0.56 0.04 -0.02 -0.04 1.64 1.06 1ihuA1 LEU 4 HB3 -0.28 0.02 -0.07 -0.04 1.64 1.27 1ihuA1 LEU 4 HG -0.25 0.00 -0.03 -0.04 1.64 1.33 1ihuA1 LEU 4 HD13 -0.75 -0.02 -0.15 -0.04 0.93 -0.03 1ihuA1 LEU 4 HD23 -0.34 -0.02 -0.06 -0.04 0.89 0.43 1ihuA1 GLN 5 H -0.16 0.37 -0.46 -0.55 8.47 7.67 1ihuA1 GLN 5 HA -0.08 0.06 0.73 -0.75 4.36 4.31 1ihuA1 GLN 5 HB2 0.00 0.09 0.06 -0.04 2.15 2.26 1ihuA1 GLN 5 HB3 -0.01 -0.08 -0.04 -0.04 2.02 1.85 1ihuA1 GLN 5 HG2 -0.05 0.18 0.08 -0.04 2.40 2.56 1ihuA1 GLN 5 HG3 0.00 -0.10 -0.01 -0.04 2.39 2.24 1ihuA1 GLN 5 HE21 -0.06 -0.08 -0.10 -0.04 6.97 6.69 1ihuA1 GLN 5 HE22 -0.09 0.43 -0.08 -0.04 7.69 7.90 1ihuA1 ASN 6 H -0.03 0.10 0.13 -0.55 8.53 8.18 1ihuA1 ASN 6 HA 0.01 0.01 0.30 -0.75 4.76 4.33 1ihuA1 ASN 6 HB2 0.01 -0.09 -0.03 -0.04 2.88 2.72 1ihuA1 ASN 6 HB3 0.02 0.09 -0.05 -0.04 2.79 2.81 1ihuA1 ASN 6 HD21 0.02 -0.04 -0.01 -0.04 7.03 6.96 1ihuA1 ASN 6 HD22 0.03 -0.02 -0.01 -0.04 7.74 7.69 1ihuA1 ILE 7 H -0.04 0.00 -0.25 -0.55 8.25 7.42 1ihuA1 ILE 7 HA -0.05 0.15 0.37 -0.75 4.18 3.90 1ihuA1 ILE 7 HB -0.23 -0.08 -0.06 -0.04 1.89 1.48 1ihuA1 ILE 7 HG12 -0.16 0.18 -0.18 -0.04 1.49 1.29 1ihuA1 ILE 7 HG13 -0.15 -0.08 -0.48 -0.04 1.21 0.45 1ihuA1 ILE 7 HG23 -0.06 0.08 -0.19 -0.04 0.93 0.72 1ihuA1 ILE 7 HD13 -0.21 -0.06 -0.09 -0.04 0.88 0.47 1ihuA1 PRO 8 HA 0.03 0.08 0.45 -0.51 4.44 4.50 1ihuA1 PRO 8 HB2 0.04 0.04 -0.35 -0.04 2.28 1.97 1ihuA1 PRO 8 HB3 0.04 0.06 -0.15 -0.04 2.02 1.94 1ihuA1 PRO 8 HG2 0.07 0.06 -0.21 -0.04 2.03 1.91 1ihuA1 PRO 8 HG3 0.07 0.13 -0.40 -0.04 2.03 1.78 1ihuA1 PRO 8 HD2 -0.01 -0.01 0.11 -0.04 3.68 3.73 1ihuA1 PRO 8 HD3 0.03 0.19 0.10 -0.04 3.65 3.93 1ihuA1 PRO 9 HA -0.12 0.23 0.64 -0.51 4.44 4.69 1ihuA1 PRO 9 HB2 -0.64 -0.10 0.03 -0.04 2.28 1.53 1ihuA1 PRO 9 HB3 -0.27 0.09 0.19 -0.04 2.02 1.99 1ihuA1 PRO 9 HG2 -0.42 0.08 0.26 -0.04 2.03 1.91 1ihuA1 PRO 9 HG3 -0.21 -0.06 0.17 -0.04 2.03 1.89 1ihuA1 PRO 9 HD2 -0.05 0.25 0.36 -0.04 3.68 4.20 1ihuA1 PRO 9 HD3 -0.09 0.06 0.25 -0.04 3.65 3.83 1ihuA1 TYR 10 H -0.04 0.65 0.03 -0.55 8.29 8.39 1ihuA1 TYR 10 HA 0.07 0.19 1.10 -0.75 4.56 5.17 1ihuA1 TYR 10 HB2 0.16 0.06 0.16 -0.04 3.06 3.40 1ihuA1 TYR 10 HB3 0.15 -0.11 -0.01 -0.04 2.98 2.97 1ihuA1 TYR 10 HD2 0.13 0.04 -0.11 -0.04 7.15 7.17 1ihuA1 TYR 10 HE2 0.05 -0.03 -0.07 -0.04 6.85 6.75 1ihuA1 LEU 11 H 0.07 0.60 0.39 -0.55 8.37 8.89 1ihuA1 LEU 11 HA 0.04 0.30 1.06 -0.75 4.35 5.00 1ihuA1 LEU 11 HB2 0.00 0.14 -0.14 -0.04 1.64 1.59 1ihuA1 LEU 11 HB3 0.03 -0.13 0.10 -0.04 1.64 1.61 1ihuA1 LEU 11 HG -0.32 -0.09 -0.31 -0.04 1.64 0.88 1ihuA1 LEU 11 HD13 -0.16 0.06 -0.07 -0.04 0.93 0.71 1ihuA1 LEU 11 HD23 0.15 -0.02 -0.15 -0.04 0.89 0.82 1ihuA1 PHE 12 H 0.10 0.74 0.40 -0.55 8.34 9.02 1ihuA1 PHE 12 HA 0.17 0.15 1.04 -0.75 4.62 5.23 1ihuA1 PHE 12 HB2 -0.09 0.07 0.11 -0.04 3.15 3.21 1ihuA1 PHE 12 HB3 -0.09 -0.07 -0.10 -0.04 3.06 2.76 1ihuA1 PHE 12 HD2 -0.17 0.16 -0.01 -0.04 7.28 7.21 1ihuA1 PHE 12 HE2 -0.90 -0.00 -0.08 -0.04 7.38 6.36 1ihuA1 PHE 12 HZ -0.99 -0.01 -0.09 -0.04 7.32 6.20 1ihuA1 PHE 13 H 0.38 0.46 0.18 -0.55 8.34 8.80 1ihuA1 PHE 13 HA 0.06 0.31 1.02 -0.75 4.62 5.26 1ihuA1 PHE 13 HB2 0.07 -0.08 0.09 -0.04 3.15 3.19 1ihuA1 PHE 13 HB3 0.02 -0.08 -0.04 -0.04 3.06 2.92 1ihuA1 PHE 13 HD2 -0.02 0.08 -0.11 -0.04 7.28 7.18 1ihuA1 PHE 13 HE2 -0.19 0.01 -0.19 -0.04 7.38 6.97 1ihuA1 PHE 13 HZ 0.16 0.06 -0.22 -0.04 7.32 7.28 1ihuA1 THR 14 H 0.11 0.71 0.32 -0.55 8.28 8.87 1ihuA1 THR 14 HA 0.11 0.10 0.89 -0.75 4.39 4.73 1ihuA1 THR 14 HB 0.04 0.06 -0.18 -0.04 4.32 4.20 1ihuA1 THR 14 HG23 0.03 0.04 -0.15 -0.04 1.22 1.10 1ihuA1 GLY 15 H 0.05 0.17 0.19 -0.55 8.43 8.30 1ihuA1 GLY 15 HA2 0.03 0.04 0.41 -0.51 4.01 3.97 1ihuA1 GLY 15 HA3 0.04 0.24 0.75 -0.51 4.01 4.53 1ihuA1 LYS 16 H 0.02 0.17 0.15 -0.55 8.42 8.20 1ihuA1 LYS 16 HA 0.01 0.07 0.46 -0.75 4.32 4.11 1ihuA1 LYS 16 HB2 -0.00 -0.00 0.13 -0.04 1.87 1.96 1ihuA1 LYS 16 HB3 0.00 -0.00 0.13 -0.04 1.79 1.88 1ihuA1 LYS 16 HG2 0.00 -0.03 0.03 -0.04 1.46 1.42 1ihuA1 LYS 16 HG3 0.00 0.12 -0.32 -0.04 1.46 1.22 1ihuA1 LYS 16 HD2 -0.00 0.09 -0.05 -0.04 1.69 1.69 1ihuA1 LYS 16 HD3 -0.00 -0.06 -0.01 -0.04 1.68 1.57 1ihuA1 LYS 16 HE2 -0.00 0.03 -0.06 -0.04 2.99 2.92 1ihuA1 LYS 16 HE3 -0.00 -0.07 -0.04 -0.04 2.99 2.84 1ihuA1 GLY 17 H 0.00 0.10 0.18 -0.55 8.43 8.17 1ihuA1 GLY 17 HA2 0.01 0.00 0.43 -0.51 4.01 3.95 1ihuA1 GLY 17 HA3 0.00 0.05 0.33 -0.51 4.01 3.89 1ihuA1 GLY 18 H 0.01 0.06 0.21 -0.55 8.43 8.16 1ihuA1 GLY 18 HA2 0.00 -0.08 0.37 -0.51 4.01 3.80 1ihuA1 GLY 18 HA3 0.01 0.16 0.44 -0.51 4.01 4.11 1ihuA1 VAL 19 H 0.01 0.54 -0.21 -0.55 8.24 8.03 1ihuA1 VAL 19 HA 0.00 0.15 0.38 -0.75 4.13 3.91 1ihuA1 VAL 19 HB 0.00 0.04 -0.17 -0.04 2.12 1.95 1ihuA1 VAL 19 HG13 0.01 0.01 -0.08 -0.04 0.97 0.87 1ihuA1 VAL 19 HG23 0.02 0.10 -0.15 -0.04 0.95 0.88 1ihuA1 GLY 20 H -0.01 -0.15 -0.24 -0.55 8.43 7.49 1ihuA1 GLY 20 HA2 -0.03 -0.04 0.18 -0.51 4.01 3.61 1ihuA1 GLY 20 HA3 -0.04 0.34 0.83 -0.51 4.01 4.63 1ihuA1 LYS 21 H -0.02 -0.00 0.01 -0.55 8.42 7.86 1ihuA1 LYS 21 HA -0.13 0.19 0.23 -0.75 4.32 3.85 1ihuA1 LYS 21 HB2 0.02 -0.16 0.14 -0.04 1.87 1.84 1ihuA1 LYS 21 HB3 0.07 0.23 -0.04 -0.04 1.79 2.00 1ihuA1 LYS 21 HG2 0.11 0.12 -0.27 -0.04 1.46 1.38 1ihuA1 LYS 21 HG3 0.04 -0.17 -0.14 -0.04 1.46 1.15 1ihuA1 LYS 21 HD2 0.14 0.29 -0.34 -0.04 1.69 1.74 1ihuA1 LYS 21 HD3 0.08 -0.06 -0.40 -0.04 1.68 1.26 1ihuA1 LYS 21 HE2 0.08 0.13 0.12 -0.04 2.99 3.27 1ihuA1 LYS 21 HE3 0.08 -0.03 0.08 -0.04 2.99 3.08 1ihuA1 THR 22 H -0.04 0.00 -0.04 -0.55 8.28 7.65 1ihuA1 THR 22 HA -0.07 0.13 0.44 -0.75 4.39 4.14 1ihuA1 THR 22 HB -0.03 -0.05 0.07 -0.04 4.32 4.27 1ihuA1 THR 22 HG23 -0.02 0.01 -0.09 -0.04 1.22 1.08 1ihuA1 SER 23 H -0.08 -0.01 -0.27 -0.55 8.46 7.56 1ihuA1 SER 23 HA -0.09 0.06 0.35 -0.75 4.49 4.06 1ihuA1 SER 23 HB2 -0.07 0.09 0.10 -0.04 3.95 4.03 1ihuA1 SER 23 HB3 -0.06 0.09 -0.00 -0.04 3.93 3.92 1ihuA1 ILE 24 H -0.18 0.62 -0.10 -0.55 8.25 8.04 1ihuA1 ILE 24 HA -0.10 0.06 0.37 -0.75 4.18 3.76 1ihuA1 ILE 24 HB -0.53 0.07 0.02 -0.04 1.89 1.41 1ihuA1 ILE 24 HG12 -0.07 0.01 -0.05 -0.04 1.49 1.34 1ihuA1 ILE 24 HG13 -0.12 0.00 0.06 -0.04 1.21 1.12 1ihuA1 ILE 24 HG23 -0.19 0.01 -0.15 -0.04 0.93 0.55 1ihuA1 ILE 24 HD13 -0.09 -0.03 -0.17 -0.04 0.88 0.55 1ihuA1 SER 25 H -0.40 0.40 -0.31 -0.55 8.46 7.61 1ihuA1 SER 25 HA -0.33 0.10 0.31 -0.75 4.49 3.82 1ihuA1 SER 25 HB2 -0.13 -0.03 0.12 -0.04 3.95 3.86 1ihuA1 SER 25 HB3 -0.03 -0.04 -0.16 -0.04 3.93 3.67 1ihuA1 CYS 26 H -0.08 0.54 -0.12 -0.55 8.50 8.30 1ihuA1 CYS 26 HA 0.15 0.03 0.40 -0.75 4.58 4.41 1ihuA1 CYS 26 HB2 -0.08 0.10 0.10 -0.04 2.97 3.06 1ihuA1 CYS 26 HB3 -0.07 -0.02 -0.07 -0.04 2.97 2.77 1ihuA1 ALA 27 H -0.02 0.50 -0.18 -0.55 8.40 8.15 1ihuA1 ALA 27 HA 0.04 -0.03 0.31 -0.75 4.34 3.91 1ihuA1 ALA 27 HB3 0.02 0.02 -0.02 -0.04 1.41 1.39 1ihuA1 THR 28 H 0.04 0.48 -0.32 -0.55 8.28 7.93 1ihuA1 THR 28 HA 0.07 0.05 0.40 -0.75 4.39 4.16 1ihuA1 THR 28 HB 0.16 0.06 0.08 -0.04 4.32 4.58 1ihuA1 THR 28 HG23 0.14 0.00 -0.20 -0.04 1.22 1.13 1ihuA1 ALA 29 H 0.06 0.52 -0.20 -0.55 8.40 8.23 1ihuA1 ALA 29 HA 0.03 0.05 0.27 -0.75 4.34 3.93 1ihuA1 ALA 29 HB3 0.05 0.01 0.02 -0.04 1.41 1.44 1ihuA1 ILE 30 H 0.10 0.53 -0.18 -0.55 8.25 8.15 1ihuA1 ILE 30 HA 0.05 0.03 0.35 -0.75 4.18 3.86 1ihuA1 ILE 30 HB 0.08 0.08 0.13 -0.04 1.89 2.13 1ihuA1 ILE 30 HG12 0.21 -0.02 -0.00 -0.04 1.49 1.63 1ihuA1 ILE 30 HG13 0.25 0.20 0.06 -0.04 1.21 1.67 1ihuA1 ILE 30 HG23 0.06 -0.01 -0.14 -0.04 0.93 0.80 1ihuA1 ILE 30 HD13 0.16 -0.05 -0.06 -0.04 0.88 0.89 1ihuA1 ARG 31 H 0.03 0.52 -0.18 -0.55 8.46 8.28 1ihuA1 ARG 31 HA 0.01 -0.04 0.32 -0.75 4.34 3.88 1ihuA1 ARG 31 HB2 0.01 -0.03 0.12 -0.04 1.90 1.95 1ihuA1 ARG 31 HB3 -0.01 0.16 0.15 -0.04 1.80 2.06 1ihuA1 ARG 31 HG2 -0.06 -0.00 -0.04 -0.04 1.67 1.52 1ihuA1 ARG 31 HG3 -0.04 0.03 -0.27 -0.04 1.67 1.34 1ihuA1 ARG 31 HD2 -0.03 0.00 -0.02 -0.04 3.22 3.13 1ihuA1 ARG 31 HD3 -0.01 -0.05 0.04 -0.04 3.22 3.17 1ihuA1 LEU 32 H -0.00 0.49 -0.33 -0.55 8.37 7.99 1ihuA1 LEU 32 HA -0.02 0.06 0.51 -0.75 4.35 4.14 1ihuA1 LEU 32 HB2 -0.00 0.06 0.02 -0.04 1.64 1.68 1ihuA1 LEU 32 HB3 0.00 -0.06 -0.07 -0.04 1.64 1.47 1ihuA1 LEU 32 HG -0.07 0.21 -0.02 -0.04 1.64 1.71 1ihuA1 LEU 32 HD13 -0.32 -0.02 -0.17 -0.04 0.93 0.38 1ihuA1 LEU 32 HD23 -0.16 -0.00 -0.06 -0.04 0.89 0.62 1ihuA1 ALA 33 H 0.02 0.66 -0.05 -0.55 8.40 8.49 1ihuA1 ALA 33 HA 0.03 0.29 0.47 -0.75 4.34 4.38 1ihuA1 ALA 33 HB3 0.01 0.02 0.01 -0.04 1.41 1.41 1ihuA1 GLU 34 H 0.01 0.50 -0.31 -0.55 8.60 8.25 1ihuA1 GLU 34 HA 0.01 0.06 0.52 -0.75 4.29 4.13 1ihuA1 GLU 34 HB2 0.01 0.13 0.08 -0.04 2.09 2.27 1ihuA1 GLU 34 HB3 0.01 -0.09 0.06 -0.04 1.99 1.93 1ihuA1 GLU 34 HG2 0.01 -0.05 0.02 -0.04 2.34 2.28 1ihuA1 GLU 34 HG3 0.02 0.12 -0.02 -0.04 2.34 2.42 1ihuA1 GLN 35 H 0.01 0.34 -0.42 -0.55 8.47 7.85 1ihuA1 GLN 35 HA 0.00 0.06 0.68 -0.75 4.36 4.35 1ihuA1 GLN 35 HB2 0.01 0.09 0.16 -0.04 2.15 2.37 1ihuA1 GLN 35 HB3 0.01 -0.07 0.19 -0.04 2.02 2.10 1ihuA1 GLN 35 HG2 -0.01 -0.08 0.02 -0.04 2.40 2.30 1ihuA1 GLN 35 HG3 -0.01 0.19 0.03 -0.04 2.39 2.56 1ihuA1 GLN 35 HE21 -0.05 0.01 -0.03 -0.04 6.97 6.86 1ihuA1 GLN 35 HE22 -0.03 -0.05 -0.02 -0.04 7.69 7.55 1ihuA1 GLY 36 H 0.01 0.29 -0.72 -0.55 8.43 7.47 1ihuA1 GLY 36 HA2 0.00 0.01 0.26 -0.51 4.01 3.78 1ihuA1 GLY 36 HA3 0.00 0.03 0.57 -0.51 4.01 4.11 1ihuA1 LYS 37 H 0.03 0.40 -0.07 -0.55 8.42 8.23 1ihuA1 LYS 37 HA 0.03 0.08 0.64 -0.75 4.32 4.32 1ihuA1 LYS 37 HB2 0.11 -0.01 -0.28 -0.04 1.87 1.65 1ihuA1 LYS 37 HB3 0.17 -0.05 -0.08 -0.04 1.79 1.78 1ihuA1 LYS 37 HG2 0.07 0.04 -0.13 -0.04 1.46 1.40 1ihuA1 LYS 37 HG3 0.18 -0.03 -0.06 -0.04 1.46 1.51 1ihuA1 LYS 37 HD2 0.10 -0.00 -0.04 -0.04 1.69 1.70 1ihuA1 LYS 37 HD3 0.04 0.02 -0.15 -0.04 1.68 1.55 1ihuA1 LYS 37 HE2 0.04 0.07 -0.06 -0.04 2.99 3.00 1ihuA1 LYS 37 HE3 0.12 -0.01 -0.04 -0.04 2.99 3.02 1ihuA1 ARG 38 H 0.02 0.11 0.20 -0.55 8.46 8.24 1ihuA1 ARG 38 HA 0.04 0.25 0.85 -0.75 4.34 4.73 1ihuA1 ARG 38 HB2 -0.04 -0.21 0.31 -0.04 1.90 1.92 1ihuA1 ARG 38 HB3 -0.14 0.10 0.20 -0.04 1.80 1.92 1ihuA1 ARG 38 HG2 -0.08 -0.03 0.05 -0.04 1.67 1.57 1ihuA1 ARG 38 HG3 -0.04 -0.01 0.04 -0.04 1.67 1.62 1ihuA1 ARG 38 HD2 -0.18 0.16 0.06 -0.04 3.22 3.22 1ihuA1 ARG 38 HD3 -0.09 -0.06 0.01 -0.04 3.22 3.04 1ihuA1 VAL 39 H 0.14 0.95 0.44 -0.55 8.24 9.22 1ihuA1 VAL 39 HA 0.16 0.27 1.23 -0.75 4.13 5.04 1ihuA1 VAL 39 HB 0.04 -0.07 0.02 -0.04 2.12 2.07 1ihuA1 VAL 39 HG13 0.01 -0.03 -0.21 -0.04 0.97 0.70 1ihuA1 VAL 39 HG23 0.11 0.06 -0.38 -0.04 0.95 0.69 1ihuA1 LEU 40 H -0.16 0.75 0.38 -0.55 8.37 8.79 1ihuA1 LEU 40 HA -0.37 0.12 0.86 -0.75 4.35 4.21 1ihuA1 LEU 40 HB2 -1.78 0.05 -0.02 -0.04 1.64 -0.15 1ihuA1 LEU 40 HB3 -0.58 -0.04 0.13 -0.04 1.64 1.11 1ihuA1 LEU 40 HG -1.02 -0.01 -0.13 -0.04 1.64 0.43 1ihuA1 LEU 40 HD13 -0.42 -0.01 -0.12 -0.04 0.93 0.34 1ihuA1 LEU 40 HD23 -0.29 -0.02 -0.37 -0.04 0.89 0.17 1ihuA1 LEU 41 H -0.18 0.64 0.32 -0.55 8.37 8.60 1ihuA1 LEU 41 HA -0.15 0.18 0.96 -0.75 4.35 4.59 1ihuA1 LEU 41 HB2 -0.05 0.06 0.01 -0.04 1.64 1.61 1ihuA1 LEU 41 HB3 -0.08 -0.01 0.21 -0.04 1.64 1.72 1ihuA1 LEU 41 HG 0.00 -0.14 -0.31 -0.04 1.64 1.16 1ihuA1 LEU 41 HD13 0.00 0.05 -0.15 -0.04 0.93 0.79 1ihuA1 LEU 41 HD23 0.17 -0.01 -0.11 -0.04 0.89 0.89 1ihuA1 VAL 42 H -0.27 0.94 0.33 -0.55 8.24 8.70 1ihuA1 VAL 42 HA -0.13 0.25 1.04 -0.75 4.13 4.53 1ihuA1 VAL 42 HB -0.46 -0.02 0.18 -0.04 2.12 1.77 1ihuA1 VAL 42 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.77 1ihuA1 VAL 42 HG23 -0.57 0.03 -0.17 -0.04 0.95 0.20 1ihuA1 SER 43 H -0.03 0.59 0.30 -0.55 8.46 8.77 1ihuA1 SER 43 HA 0.04 -0.05 0.67 -0.75 4.49 4.39 1ihuA1 SER 43 HB2 0.03 0.04 0.04 -0.04 3.95 4.02 1ihuA1 SER 43 HB3 0.01 0.06 0.13 -0.04 3.93 4.10 1ihuA1 THR 44 H 0.07 -0.00 0.24 -0.55 8.28 8.04 1ihuA1 THR 44 HA 0.01 0.41 1.15 -0.75 4.39 5.21 1ihuA1 THR 44 HB 0.02 0.04 0.05 -0.04 4.32 4.39 1ihuA1 THR 44 HG23 0.25 0.06 -0.17 -0.04 1.22 1.31 1ihuA1 ASP 45 H 0.04 -0.11 0.11 -0.55 8.40 7.90 1ihuA1 ASP 45 HA 0.04 0.16 0.45 -0.75 4.63 4.53 1ihuA1 ASP 45 HB2 0.03 -0.11 0.07 -0.04 2.71 2.66 1ihuA1 ASP 45 HB3 0.03 0.00 -0.02 -0.04 2.70 2.66 1ihuA1 PRO 46 HA 0.01 0.01 0.49 -0.51 4.44 4.44 1ihuA1 PRO 46 HB2 0.01 0.10 -0.00 -0.04 2.28 2.34 1ihuA1 PRO 46 HB3 0.01 0.02 0.15 -0.04 2.02 2.16 1ihuA1 PRO 46 HG2 0.02 -0.00 0.05 -0.04 2.03 2.05 1ihuA1 PRO 46 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 1ihuA1 PRO 46 HD2 0.03 0.01 0.24 -0.04 3.68 3.91 1ihuA1 PRO 46 HD3 0.02 0.21 0.23 -0.04 3.65 4.06 1ihuA1 ALA 47 H 0.02 0.02 -0.45 -0.55 8.40 7.44 1ihuA1 ALA 47 HA 0.02 0.22 0.73 -0.75 4.34 4.55 1ihuA1 ALA 47 HB3 0.02 0.01 0.03 -0.04 1.41 1.43 1ihuA1 SER 48 H 0.02 0.34 -0.19 -0.55 8.46 8.07 1ihuA1 SER 48 HA 0.02 -0.15 0.31 -0.75 4.49 3.92 1ihuA1 SER 48 HB2 0.02 0.21 0.02 -0.04 3.95 4.15 1ihuA1 SER 48 HB3 0.02 0.09 0.00 -0.04 3.93 3.99 1ihuA1 ASN 49 H 0.01 0.00 0.21 -0.55 8.53 8.21 1ihuA1 ASN 49 HA 0.01 0.27 0.86 -0.75 4.76 5.15 1ihuA1 ASN 49 HB2 -0.00 0.06 0.15 -0.04 2.88 3.05 1ihuA1 ASN 49 HB3 0.01 0.13 0.00 -0.04 2.79 2.88 1ihuA1 ASN 49 HD21 -0.03 0.01 -0.07 -0.04 7.03 6.90 1ihuA1 ASN 49 HD22 -0.02 0.08 0.00 -0.04 7.74 7.75 1ihuA1 VAL 50 H 0.02 0.00 0.07 -0.55 8.24 7.79 1ihuA1 VAL 50 HA 0.00 0.08 0.32 -0.75 4.13 3.78 1ihuA1 VAL 50 HB 0.06 0.00 0.01 -0.04 2.12 2.16 1ihuA1 VAL 50 HG13 0.21 0.05 -0.19 -0.04 0.97 1.01 1ihuA1 VAL 50 HG23 0.04 -0.02 0.05 -0.04 0.95 0.97 1ihuA1 GLY 51 H 0.05 0.05 -0.32 -0.55 8.43 7.67 1ihuA1 GLY 51 HA2 0.12 0.07 0.23 -0.51 4.01 3.92 1ihuA1 GLY 51 HA3 0.05 0.05 0.30 -0.51 4.01 3.90 1ihuA1 GLN 52 H 0.02 0.10 -0.39 -0.55 8.47 7.65 1ihuA1 GLN 52 HA 0.01 0.03 0.39 -0.75 4.36 4.04 1ihuA1 GLN 52 HB2 0.00 -0.06 0.14 -0.04 2.15 2.19 1ihuA1 GLN 52 HB3 -0.02 0.14 0.22 -0.04 2.02 2.32 1ihuA1 GLN 52 HG2 -0.02 0.04 -0.18 -0.04 2.40 2.20 1ihuA1 GLN 52 HG3 -0.01 -0.00 0.04 -0.04 2.39 2.38 1ihuA1 GLN 52 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.91 1ihuA1 GLN 52 HE22 -0.01 0.03 -0.01 -0.04 7.69 7.65 1ihuA1 VAL 53 H -0.08 0.26 -0.03 -0.55 8.24 7.84 1ihuA1 VAL 53 HA -0.14 0.09 0.30 -0.75 4.13 3.62 1ihuA1 VAL 53 HB -0.38 -0.04 -0.08 -0.04 2.12 1.58 1ihuA1 VAL 53 HG13 -0.13 0.01 -0.01 -0.04 0.97 0.80 1ihuA1 VAL 53 HG23 -0.67 0.10 -0.12 -0.04 0.95 0.23 1ihuA1 PHE 54 H 0.03 0.34 -0.59 -0.55 8.34 7.56 1ihuA1 PHE 54 HA -0.00 0.10 0.78 -0.75 4.62 4.74 1ihuA1 PHE 54 HB2 -0.00 0.07 -0.05 -0.04 3.15 3.13 1ihuA1 PHE 54 HB3 -0.00 -0.07 0.02 -0.04 3.06 2.97 1ihuA1 PHE 54 HD2 -0.01 0.02 -0.12 -0.04 7.28 7.14 1ihuA1 PHE 54 HE2 -0.01 -0.03 -0.11 -0.04 7.38 7.18 1ihuA1 PHE 54 HZ -0.01 0.05 -0.07 -0.04 7.32 7.25 1ihuA1 SER 55 H 0.04 0.59 -0.21 -0.55 8.46 8.33 1ihuA1 SER 55 HA 0.03 -0.01 0.41 -0.75 4.49 4.16 1ihuA1 SER 55 HB2 0.05 0.07 -0.05 -0.04 3.95 3.98 1ihuA1 SER 55 HB3 0.03 -0.08 0.20 -0.04 3.93 4.04 1ihuA1 GLN 56 H 0.07 0.68 0.05 -0.55 8.47 8.72 1ihuA1 GLN 56 HA 0.03 0.03 0.40 -0.75 4.36 4.07 1ihuA1 GLN 56 HB2 0.03 -0.06 0.17 -0.04 2.15 2.24 1ihuA1 GLN 56 HB3 0.06 0.20 -0.30 -0.04 2.02 1.94 1ihuA1 GLN 56 HG2 0.09 -0.05 -0.27 -0.04 2.40 2.12 1ihuA1 GLN 56 HG3 0.04 0.09 -0.53 -0.04 2.39 1.94 1ihuA1 GLN 56 HE21 -0.02 0.20 0.08 -0.04 6.97 7.18 1ihuA1 GLN 56 HE22 0.00 0.26 -0.01 -0.04 7.69 7.89 1ihuA1 THR 57 H 0.02 0.16 0.13 -0.55 8.28 8.05 1ihuA1 THR 57 HA 0.03 0.10 0.84 -0.75 4.39 4.61 1ihuA1 THR 57 HB 0.02 0.02 0.01 -0.04 4.32 4.33 1ihuA1 THR 57 HG23 0.02 0.01 -0.07 -0.04 1.22 1.13 1ihuA1 ILE 58 H 0.02 0.23 0.19 -0.55 8.25 8.14 1ihuA1 ILE 58 HA 0.01 0.23 0.77 -0.75 4.18 4.43 1ihuA1 ILE 58 HB 0.00 0.07 -0.07 -0.04 1.89 1.85 1ihuA1 ILE 58 HG12 0.04 -0.08 0.01 -0.04 1.49 1.41 1ihuA1 ILE 58 HG13 0.02 0.03 -0.18 -0.04 1.21 1.04 1ihuA1 ILE 58 HG23 0.02 0.03 -0.35 -0.04 0.93 0.59 1ihuA1 ILE 58 HD13 0.04 -0.02 -0.20 -0.04 0.88 0.66 1ihuA1 GLY 59 H 0.00 0.31 0.15 -0.55 8.43 8.34 1ihuA1 GLY 59 HA2 0.01 0.22 0.91 -0.51 4.01 4.64 1ihuA1 GLY 59 HA3 0.01 0.04 0.35 -0.51 4.01 3.89 1ihuA1 ASN 60 H 0.00 0.16 0.14 -0.55 8.53 8.29 1ihuA1 ASN 60 HA -0.00 0.32 0.61 -0.75 4.76 4.93 1ihuA1 ASN 60 HB2 0.00 0.03 0.25 -0.04 2.88 3.12 1ihuA1 ASN 60 HB3 0.00 -0.01 0.19 -0.04 2.79 2.92 1ihuA1 ASN 60 HD21 0.01 0.01 0.02 -0.04 7.03 7.03 1ihuA1 ASN 60 HD22 0.01 0.02 0.06 -0.04 7.74 7.78 1ihuA1 THR 61 H -0.00 0.18 -0.98 -0.55 8.28 6.93 1ihuA1 THR 61 HA 0.01 0.14 0.76 -0.75 4.39 4.54 1ihuA1 THR 61 HB 0.01 -0.14 -0.07 -0.04 4.32 4.07 1ihuA1 THR 61 HG23 0.01 0.01 -0.20 -0.04 1.22 1.00 1ihuA1 ILE 62 H 0.01 0.11 0.10 -0.55 8.25 7.93 1ihuA1 ILE 62 HA -0.02 0.29 0.57 -0.75 4.18 4.28 1ihuA1 ILE 62 HB 0.06 -0.03 0.10 -0.04 1.89 1.98 1ihuA1 ILE 62 HG12 -0.05 0.02 -0.09 -0.04 1.49 1.33 1ihuA1 ILE 62 HG13 0.00 -0.07 0.04 -0.04 1.21 1.14 1ihuA1 ILE 62 HG23 0.10 0.00 -0.18 -0.04 0.93 0.81 1ihuA1 ILE 62 HD13 0.07 0.01 -0.05 -0.04 0.88 0.87 1ihuA1 GLN 63 H -0.01 0.52 0.46 -0.55 8.47 8.90 1ihuA1 GLN 63 HA 0.01 0.11 0.87 -0.75 4.36 4.60 1ihuA1 GLN 63 HB2 -0.01 -0.06 0.17 -0.04 2.15 2.21 1ihuA1 GLN 63 HB3 -0.01 0.10 0.06 -0.04 2.02 2.14 1ihuA1 GLN 63 HG2 0.00 0.00 0.02 -0.04 2.40 2.38 1ihuA1 GLN 63 HG3 0.00 0.11 -0.39 -0.04 2.39 2.07 1ihuA1 GLN 63 HE21 0.00 -0.04 -0.04 -0.04 6.97 6.85 1ihuA1 GLN 63 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 1ihuA1 ALA 64 H 0.00 0.11 0.16 -0.55 8.40 8.13 1ihuA1 ALA 64 HA -0.00 0.13 0.64 -0.75 4.34 4.36 1ihuA1 ALA 64 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 1ihuA1 ILE 65 H -0.09 0.95 0.36 -0.55 8.25 8.93 1ihuA1 ILE 65 HA -0.10 0.09 0.76 -0.75 4.18 4.17 1ihuA1 ILE 65 HB -0.29 0.18 0.07 -0.04 1.89 1.81 1ihuA1 ILE 65 HG12 -0.24 -0.00 -0.12 -0.04 1.49 1.09 1ihuA1 ILE 65 HG13 -0.22 0.01 -0.25 -0.04 1.21 0.71 1ihuA1 ILE 65 HG23 -0.42 -0.05 -0.11 -0.04 0.93 0.30 1ihuA1 ILE 65 HD13 -0.99 -0.01 -0.18 -0.04 0.88 -0.35 1ihuA1 ALA 66 H -0.03 0.25 0.03 -0.55 8.40 8.11 1ihuA1 ALA 66 HA -0.02 0.04 0.26 -0.75 4.34 3.87 1ihuA1 ALA 66 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 1ihuA1 SER 67 H 0.00 0.09 -0.26 -0.55 8.46 7.74 1ihuA1 SER 67 HA 0.02 0.08 0.47 -0.75 4.49 4.30 1ihuA1 SER 67 HB2 0.07 -0.06 0.15 -0.04 3.95 4.07 1ihuA1 SER 67 HB3 0.06 0.02 0.09 -0.04 3.93 4.06 1ihuA1 VAL 68 H -0.05 0.71 -0.48 -0.55 8.24 7.87 1ihuA1 VAL 68 HA 0.00 0.18 0.84 -0.75 4.13 4.40 1ihuA1 VAL 68 HB -0.17 -0.05 0.09 -0.04 2.12 1.96 1ihuA1 VAL 68 HG13 -0.02 -0.01 -0.10 -0.04 0.97 0.80 1ihuA1 VAL 68 HG23 0.07 -0.04 -0.26 -0.04 0.95 0.68 1ihuA1 PRO 69 HA -0.02 -0.05 0.49 -0.51 4.44 4.35 1ihuA1 PRO 69 HB2 -0.01 0.06 0.01 -0.04 2.28 2.30 1ihuA1 PRO 69 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.07 1ihuA1 PRO 69 HG2 -0.00 0.07 0.09 -0.04 2.03 2.15 1ihuA1 PRO 69 HG3 -0.00 0.00 0.07 -0.04 2.03 2.06 1ihuA1 PRO 69 HD2 0.00 0.12 0.10 -0.04 3.68 3.87 1ihuA1 PRO 69 HD3 -0.00 0.17 0.01 -0.04 3.65 3.79 1ihuA1 GLY 70 H -0.01 0.07 0.20 -0.55 8.43 8.13 1ihuA1 GLY 70 HA2 -0.00 -0.04 0.40 -0.51 4.01 3.86 1ihuA1 GLY 70 HA3 0.01 0.36 0.88 -0.51 4.01 4.74 1ihuA1 LEU 71 H -0.02 0.49 -0.01 -0.55 8.37 8.28 1ihuA1 LEU 71 HA 0.03 0.29 1.16 -0.75 4.35 5.08 1ihuA1 LEU 71 HB2 -0.04 0.03 -0.09 -0.04 1.64 1.50 1ihuA1 LEU 71 HB3 -0.11 0.16 0.13 -0.04 1.64 1.78 1ihuA1 LEU 71 HG -0.22 -0.05 -0.30 -0.04 1.64 1.03 1ihuA1 LEU 71 HD13 -0.06 0.02 -0.10 -0.04 0.93 0.75 1ihuA1 LEU 71 HD23 -0.32 -0.04 -0.14 -0.04 0.89 0.35 1ihuA1 SER 72 H 0.02 0.85 0.50 -0.55 8.46 9.28 1ihuA1 SER 72 HA -0.04 0.05 0.99 -0.75 4.49 4.74 1ihuA1 SER 72 HB2 0.13 0.02 0.00 -0.04 3.95 4.06 1ihuA1 SER 72 HB3 0.07 -0.06 -0.14 -0.04 3.93 3.75 1ihuA1 ALA 73 H -0.06 0.68 0.42 -0.55 8.40 8.89 1ihuA1 ALA 73 HA -0.12 0.21 1.04 -0.75 4.34 4.72 1ihuA1 ALA 73 HB3 -0.07 -0.02 -0.04 -0.04 1.41 1.23 1ihuA1 LEU 74 H -0.08 0.60 0.36 -0.55 8.37 8.70 1ihuA1 LEU 74 HA -0.04 0.20 0.64 -0.75 4.35 4.40 1ihuA1 LEU 74 HB2 -0.08 0.02 -0.19 -0.04 1.64 1.35 1ihuA1 LEU 74 HB3 -0.12 -0.00 -0.05 -0.04 1.64 1.44 1ihuA1 LEU 74 HG -0.04 -0.03 -0.52 -0.04 1.64 1.00 1ihuA1 LEU 74 HD13 -0.02 0.02 -0.23 -0.04 0.93 0.66 1ihuA1 LEU 74 HD23 -0.04 0.00 -0.15 -0.04 0.89 0.66 1ihuA1 GLU 75 H -0.01 0.73 0.17 -0.55 8.60 8.93 1ihuA1 GLU 75 HA -0.01 0.21 1.00 -0.75 4.29 4.74 1ihuA1 GLU 75 HB2 0.01 -0.10 -0.13 -0.04 2.09 1.82 1ihuA1 GLU 75 HB3 0.00 0.04 -0.16 -0.04 1.99 1.83 1ihuA1 GLU 75 HG2 0.00 -0.05 -0.49 -0.04 2.34 1.76 1ihuA1 GLU 75 HG3 0.01 0.02 -0.23 -0.04 2.34 2.09 1ihuA1 ILE 76 H -0.01 0.73 0.22 -0.55 8.25 8.64 1ihuA1 ILE 76 HA -0.02 0.13 0.82 -0.75 4.18 4.35 1ihuA1 ILE 76 HB -0.07 -0.00 0.13 -0.04 1.89 1.90 1ihuA1 ILE 76 HG12 -0.02 0.04 -0.16 -0.04 1.49 1.30 1ihuA1 ILE 76 HG13 -0.02 -0.01 -0.25 -0.04 1.21 0.89 1ihuA1 ILE 76 HG23 -0.08 -0.01 -0.16 -0.04 0.93 0.64 1ihuA1 ILE 76 HD13 -0.02 0.00 -0.15 -0.04 0.88 0.67 1ihuA1 ASP 77 H -0.01 0.19 0.03 -0.55 8.40 8.06 1ihuA1 ASP 77 HA -0.00 0.23 0.59 -0.75 4.63 4.68 1ihuA1 ASP 77 HB2 0.00 0.08 0.05 -0.04 2.71 2.80 1ihuA1 ASP 77 HB3 0.00 -0.06 0.16 -0.04 2.70 2.76 1ihuA1 PRO 78 HA -0.03 0.11 0.48 -0.51 4.44 4.49 1ihuA1 PRO 78 HB2 -0.02 -0.01 0.02 -0.04 2.28 2.23 1ihuA1 PRO 78 HB3 -0.03 0.14 0.10 -0.04 2.02 2.18 1ihuA1 PRO 78 HG2 -0.00 -0.09 0.15 -0.04 2.03 2.04 1ihuA1 PRO 78 HG3 0.00 0.06 0.09 -0.04 2.03 2.14 1ihuA1 PRO 78 HD2 -0.00 0.03 0.15 -0.04 3.68 3.82 1ihuA1 PRO 78 HD3 -0.01 0.58 0.10 -0.04 3.65 4.28 1ihuA1 GLN 79 H -0.00 0.20 0.01 -0.55 8.47 8.13 1ihuA1 GLN 79 HA -0.01 0.10 0.47 -0.75 4.36 4.17 1ihuA1 GLN 79 HB2 0.00 0.02 0.11 -0.04 2.15 2.24 1ihuA1 GLN 79 HB3 0.00 0.07 0.06 -0.04 2.02 2.11 1ihuA1 GLN 79 HG2 -0.01 -0.01 0.05 -0.04 2.40 2.39 1ihuA1 GLN 79 HG3 0.00 -0.05 0.14 -0.04 2.39 2.45 1ihuA1 GLN 79 HE21 0.01 0.04 0.01 -0.04 6.97 6.99 1ihuA1 GLN 79 HE22 -0.00 -0.04 0.02 -0.04 7.69 7.62 1ihuA1 ALA 80 H 0.00 0.04 -0.35 -0.55 8.40 7.54 1ihuA1 ALA 80 HA 0.01 0.11 0.41 -0.75 4.34 4.12 1ihuA1 ALA 80 HB3 0.01 0.04 0.06 -0.04 1.41 1.48 1ihuA1 ALA 81 H 0.01 0.40 -0.18 -0.55 8.40 8.08 1ihuA1 ALA 81 HA 0.05 0.06 0.39 -0.75 4.34 4.08 1ihuA1 ALA 81 HB3 0.02 0.03 0.02 -0.04 1.41 1.44 1ihuA1 ALA 82 H 0.00 0.51 -0.17 -0.55 8.40 8.19 1ihuA1 ALA 82 HA -0.01 0.05 0.44 -0.75 4.34 4.06 1ihuA1 ALA 82 HB3 -0.04 0.02 0.05 -0.04 1.41 1.39 1ihuA1 GLN 83 H 0.02 0.43 -0.21 -0.55 8.47 8.17 1ihuA1 GLN 83 HA 0.03 0.04 0.42 -0.75 4.36 4.10 1ihuA1 GLN 83 HB2 0.02 0.11 0.25 -0.04 2.15 2.49 1ihuA1 GLN 83 HB3 0.02 -0.03 -0.01 -0.04 2.02 1.97 1ihuA1 GLN 83 HG2 0.02 -0.02 0.04 -0.04 2.40 2.39 1ihuA1 GLN 83 HG3 0.01 -0.02 0.07 -0.04 2.39 2.41 1ihuA1 GLN 83 HE21 0.01 -0.08 -0.06 -0.04 6.97 6.80 1ihuA1 GLN 83 HE22 0.01 0.00 -0.00 -0.04 7.69 7.66 1ihuA1 GLN 84 H 0.06 0.49 -0.16 -0.55 8.47 8.31 1ihuA1 GLN 84 HA 0.04 0.02 0.48 -0.75 4.36 4.14 1ihuA1 GLN 84 HB2 0.06 0.10 0.14 -0.04 2.15 2.40 1ihuA1 GLN 84 HB3 0.04 0.01 -0.04 -0.04 2.02 1.99 1ihuA1 GLN 84 HG2 0.03 -0.02 0.00 -0.04 2.40 2.37 1ihuA1 GLN 84 HG3 0.02 -0.01 0.03 -0.04 2.39 2.39 1ihuA1 GLN 84 HE21 0.02 -0.03 -0.06 -0.04 6.97 6.86 1ihuA1 GLN 84 HE22 0.02 0.01 -0.07 -0.04 7.69 7.61 1ihuA1 TYR 85 H 0.19 0.42 -0.21 -0.55 8.29 8.13 1ihuA1 TYR 85 HA 0.02 0.07 0.47 -0.75 4.56 4.37 1ihuA1 TYR 85 HB2 0.01 0.15 0.26 -0.04 3.06 3.43 1ihuA1 TYR 85 HB3 -0.00 0.08 0.14 -0.04 2.98 3.16 1ihuA1 TYR 85 HD2 0.01 -0.01 -0.05 -0.04 7.15 7.06 1ihuA1 TYR 85 HE2 0.01 0.20 0.01 -0.04 6.85 7.03 1ihuA1 ARG 86 H 0.15 0.66 -0.09 -0.55 8.46 8.62 1ihuA1 ARG 86 HA 0.10 0.02 0.40 -0.75 4.34 4.10 1ihuA1 ARG 86 HB2 0.06 0.17 0.18 -0.04 1.90 2.27 1ihuA1 ARG 86 HB3 0.05 0.07 0.15 -0.04 1.80 2.03 1ihuA1 ARG 86 HG2 0.03 -0.09 -0.06 -0.04 1.67 1.51 1ihuA1 ARG 86 HG3 0.05 -0.04 0.06 -0.04 1.67 1.70 1ihuA1 ARG 86 HD2 0.02 0.02 -0.10 -0.04 3.22 3.12 1ihuA1 ARG 86 HD3 0.02 0.39 -0.06 -0.04 3.22 3.53 1ihuA1 ALA 87 H 0.04 0.54 -0.08 -0.55 8.40 8.35 1ihuA1 ALA 87 HA 0.02 -0.06 0.40 -0.75 4.34 3.95 1ihuA1 ALA 87 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 1ihuA1 ARG 88 H -0.01 0.48 -0.35 -0.55 8.46 8.03 1ihuA1 ARG 88 HA -0.02 -0.02 0.44 -0.75 4.34 3.98 1ihuA1 ARG 88 HB2 -0.06 0.08 0.18 -0.04 1.90 2.07 1ihuA1 ARG 88 HB3 -0.11 0.16 0.15 -0.04 1.80 1.96 1ihuA1 ARG 88 HG2 -0.06 0.02 -0.07 -0.04 1.67 1.52 1ihuA1 ARG 88 HG3 -0.04 -0.09 0.06 -0.04 1.67 1.56 1ihuA1 ARG 88 HD2 -0.18 0.14 0.02 -0.04 3.22 3.15 1ihuA1 ARG 88 HD3 -0.07 -0.05 0.01 -0.04 3.22 3.07 1ihuA1 ILE 89 H -0.01 0.31 -0.24 -0.55 8.25 7.76 1ihuA1 ILE 89 HA -0.01 0.11 0.53 -0.75 4.18 4.06 1ihuA1 ILE 89 HB 0.02 0.08 0.11 -0.04 1.89 2.06 1ihuA1 ILE 89 HG12 -0.03 -0.00 -0.17 -0.04 1.49 1.25 1ihuA1 ILE 89 HG13 -0.08 0.01 -0.08 -0.04 1.21 1.02 1ihuA1 ILE 89 HG23 0.02 -0.03 -0.19 -0.04 0.93 0.69 1ihuA1 ILE 89 HD13 0.05 -0.01 -0.09 -0.04 0.88 0.79 1ihuA1 VAL 90 H 0.01 0.59 0.06 -0.55 8.24 8.35 1ihuA1 VAL 90 HA 0.01 0.10 0.61 -0.75 4.13 4.09 1ihuA1 VAL 90 HB 0.02 0.02 0.02 -0.04 2.12 2.14 1ihuA1 VAL 90 HG13 0.02 -0.03 -0.16 -0.04 0.97 0.75 1ihuA1 VAL 90 HG23 0.03 0.02 -0.08 -0.04 0.95 0.88 1ihuA1 ASP 91 H 0.01 0.51 0.01 -0.55 8.40 8.39 1ihuA1 ASP 91 HA 0.01 -0.08 0.34 -0.75 4.63 4.14 1ihuA1 ASP 91 HB2 0.00 0.20 0.12 -0.04 2.71 3.00 1ihuA1 ASP 91 HB3 0.01 -0.08 -0.02 -0.04 2.70 2.57 1ihuA1 PRO 92 HA 0.01 0.04 0.47 -0.51 4.44 4.44 1ihuA1 PRO 92 HB2 0.01 0.06 -0.05 -0.04 2.28 2.26 1ihuA1 PRO 92 HB3 0.01 -0.05 0.07 -0.04 2.02 2.01 1ihuA1 PRO 92 HG2 0.00 0.16 0.06 -0.04 2.03 2.21 1ihuA1 PRO 92 HG3 0.00 -0.06 0.02 -0.04 2.03 1.95 1ihuA1 PRO 92 HD2 0.00 0.21 -0.65 -0.04 3.68 3.20 1ihuA1 PRO 92 HD3 0.00 0.13 -0.08 -0.04 3.65 3.66 1ihuA1 ILE 93 H 0.01 0.51 -0.33 -0.55 8.25 7.89 1ihuA1 ILE 93 HA 0.01 0.23 1.07 -0.75 4.18 4.74 1ihuA1 ILE 93 HB 0.01 -0.22 0.15 -0.04 1.89 1.80 1ihuA1 ILE 93 HG12 0.01 0.21 0.15 -0.04 1.49 1.83 1ihuA1 ILE 93 HG13 0.01 -0.02 -0.07 -0.04 1.21 1.09 1ihuA1 ILE 93 HG23 0.01 0.01 -0.07 -0.04 0.93 0.84 1ihuA1 ILE 93 HD13 0.01 -0.04 -0.02 -0.04 0.88 0.80 1ihuA1 LYS 94 H 0.01 0.38 -0.12 -0.55 8.42 8.14 1ihuA1 LYS 94 HA 0.01 -0.04 0.47 -0.75 4.32 4.01 1ihuA1 LYS 94 HB2 0.01 0.16 0.14 -0.04 1.87 2.14 1ihuA1 LYS 94 HB3 0.01 -0.06 -0.01 -0.04 1.79 1.69 1ihuA1 LYS 94 HG2 0.01 -0.07 -0.03 -0.04 1.46 1.34 1ihuA1 LYS 94 HG3 0.01 0.15 -0.11 -0.04 1.46 1.47 1ihuA1 LYS 94 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 1ihuA1 LYS 94 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 1ihuA1 LYS 94 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.87 1ihuA1 LYS 94 HE3 0.01 -0.01 -0.17 -0.04 2.99 2.78 1ihuA1 GLY 95 H 0.01 0.10 0.16 -0.55 8.43 8.15 1ihuA1 GLY 95 HA2 0.01 -0.06 0.32 -0.51 4.01 3.77 1ihuA1 GLY 95 HA3 0.01 0.08 0.44 -0.51 4.01 4.04 1ihuA1 VAL 96 H 0.01 0.34 -0.60 -0.55 8.24 7.44 1ihuA1 VAL 96 HA 0.01 0.10 0.77 -0.75 4.13 4.25 1ihuA1 VAL 96 HB 0.01 -0.02 0.19 -0.04 2.12 2.25 1ihuA1 VAL 96 HG13 0.01 -0.03 -0.08 -0.04 0.97 0.83 1ihuA1 VAL 96 HG23 0.01 0.10 -0.15 -0.04 0.95 0.86 1ihuA1 LEU 97 H 0.01 0.40 0.22 -0.55 8.37 8.46 1ihuA1 LEU 97 HA 0.01 0.12 0.62 -0.75 4.35 4.34 1ihuA1 LEU 97 HB2 0.01 0.00 0.08 -0.04 1.64 1.69 1ihuA1 LEU 97 HB3 0.01 -0.03 0.10 -0.04 1.64 1.68 1ihuA1 LEU 97 HG 0.01 0.02 0.06 -0.04 1.64 1.69 1ihuA1 LEU 97 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 1ihuA1 LEU 97 HD23 0.01 0.01 0.00 -0.04 0.89 0.87 1ihuA1 PRO 98 HA 0.01 0.12 0.50 -0.51 4.44 4.56 1ihuA1 PRO 98 HB2 0.01 -0.09 0.06 -0.04 2.28 2.21 1ihuA1 PRO 98 HB3 0.01 0.11 0.13 -0.04 2.02 2.23 1ihuA1 PRO 98 HG2 0.01 -0.10 0.13 -0.04 2.03 2.02 1ihuA1 PRO 98 HG3 0.01 0.11 0.10 -0.04 2.03 2.20 1ihuA1 PRO 98 HD2 0.01 0.10 0.25 -0.04 3.68 4.00 1ihuA1 PRO 98 HD3 0.01 0.22 0.17 -0.04 3.65 4.01 1ihuA1 ASP 99 H 0.01 0.19 0.18 -0.55 8.40 8.23 1ihuA1 ASP 99 HA 0.01 0.08 0.35 -0.75 4.63 4.32 1ihuA1 ASP 99 HB2 0.01 -0.01 0.13 -0.04 2.71 2.80 1ihuA1 ASP 99 HB3 0.01 0.06 -0.00 -0.04 2.70 2.72 1ihuA1 ASP 100 H 0.01 0.10 -0.17 -0.55 8.40 7.79 1ihuA1 ASP 100 HA 0.01 0.12 0.46 -0.75 4.63 4.47 1ihuA1 ASP 100 HB2 0.01 0.10 0.04 -0.04 2.71 2.82 1ihuA1 ASP 100 HB3 0.01 0.01 0.07 -0.04 2.70 2.75 1ihuA1 VAL 101 H 0.01 0.16 -0.27 -0.55 8.24 7.59 1ihuA1 VAL 101 HA 0.01 0.10 0.44 -0.75 4.13 3.92 1ihuA1 VAL 101 HB 0.01 0.18 0.13 -0.04 2.12 2.39 1ihuA1 VAL 101 HG13 0.01 0.01 -0.11 -0.04 0.97 0.84 1ihuA1 VAL 101 HG23 0.01 -0.01 0.03 -0.04 0.95 0.94 1ihuA1 VAL 102 H 0.01 0.51 -0.10 -0.55 8.24 8.11 1ihuA1 VAL 102 HA 0.01 0.05 0.32 -0.75 4.13 3.76 1ihuA1 VAL 102 HB 0.01 0.03 0.04 -0.04 2.12 2.16 1ihuA1 VAL 102 HG13 0.01 -0.01 -0.18 -0.04 0.97 0.76 1ihuA1 VAL 102 HG23 0.01 0.02 -0.14 -0.04 0.95 0.80 1ihuA1 SER 103 H 0.01 0.62 -0.20 -0.55 8.46 8.34 1ihuA1 SER 103 HA 0.02 -0.02 0.37 -0.75 4.49 4.10 1ihuA1 SER 103 HB2 0.01 -0.01 0.10 -0.04 3.95 4.01 1ihuA1 SER 103 HB3 0.01 0.06 0.14 -0.04 3.93 4.11 1ihuA1 SER 104 H 0.01 0.38 -0.44 -0.55 8.46 7.87 1ihuA1 SER 104 HA 0.02 0.04 0.51 -0.75 4.49 4.30 1ihuA1 SER 104 HB2 0.01 0.01 0.11 -0.04 3.95 4.04 1ihuA1 SER 104 HB3 0.01 0.12 0.25 -0.04 3.93 4.27 1ihuA1 ILE 105 H 0.02 0.60 0.01 -0.55 8.25 8.33 1ihuA1 ILE 105 HA 0.02 -0.01 0.42 -0.75 4.18 3.86 1ihuA1 ILE 105 HB 0.02 0.10 0.16 -0.04 1.89 2.14 1ihuA1 ILE 105 HG12 0.02 -0.04 0.02 -0.04 1.49 1.45 1ihuA1 ILE 105 HG13 0.02 0.10 0.05 -0.04 1.21 1.33 1ihuA1 ILE 105 HG23 0.02 -0.01 -0.18 -0.04 0.93 0.72 1ihuA1 ILE 105 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.79 1ihuA1 ASN 106 H 0.02 0.64 -0.24 -0.55 8.53 8.41 1ihuA1 ASN 106 HA 0.03 0.02 0.32 -0.75 4.76 4.37 1ihuA1 ASN 106 HB2 0.02 0.02 0.01 -0.04 2.88 2.89 1ihuA1 ASN 106 HB3 0.02 0.12 0.08 -0.04 2.79 2.97 1ihuA1 ASN 106 HD21 0.02 -0.05 -0.12 -0.04 7.03 6.85 1ihuA1 ASN 106 HD22 0.03 0.06 -0.20 -0.04 7.74 7.59 1ihuA1 GLU 107 H 0.04 0.51 -0.20 -0.55 8.60 8.40 1ihuA1 GLU 107 HA 0.08 -0.01 0.38 -0.75 4.29 3.98 1ihuA1 GLU 107 HB2 0.04 0.06 0.11 -0.04 2.09 2.25 1ihuA1 GLU 107 HB3 0.03 0.15 0.14 -0.04 1.99 2.27 1ihuA1 GLU 107 HG2 0.00 0.04 -0.09 -0.04 2.34 2.26 1ihuA1 GLU 107 HG3 0.03 -0.05 -0.21 -0.04 2.34 2.07 1ihuA1 GLN 108 H 0.05 0.52 -0.32 -0.55 8.47 8.18 1ihuA1 GLN 108 HA 0.14 -0.02 0.45 -0.75 4.36 4.18 1ihuA1 GLN 108 HB2 0.04 0.27 0.16 -0.04 2.15 2.58 1ihuA1 GLN 108 HB3 0.04 -0.16 0.06 -0.04 2.02 1.92 1ihuA1 GLN 108 HG2 0.03 -0.03 0.13 -0.04 2.40 2.49 1ihuA1 GLN 108 HG3 0.03 0.11 0.06 -0.04 2.39 2.54 1ihuA1 GLN 108 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 1ihuA1 GLN 108 HE22 0.02 -0.07 0.04 -0.04 7.69 7.63 1ihuA1 LEU 109 H 0.05 0.50 -0.69 -0.55 8.37 7.68 1ihuA1 LEU 109 HA 0.00 0.04 0.86 -0.75 4.35 4.49 1ihuA1 LEU 109 HB2 0.04 0.15 0.10 -0.04 1.64 1.89 1ihuA1 LEU 109 HB3 0.05 -0.09 0.16 -0.04 1.64 1.71 1ihuA1 LEU 109 HG 0.04 -0.01 -0.32 -0.04 1.64 1.30 1ihuA1 LEU 109 HD13 0.05 0.02 -0.11 -0.04 0.93 0.85 1ihuA1 LEU 109 HD23 0.08 0.01 -0.29 -0.04 0.89 0.65 1ihuA1 SER 110 H -0.01 0.40 -0.32 -0.55 8.46 7.98 1ihuA1 SER 110 HA -0.08 0.20 0.95 -0.75 4.49 4.80 1ihuA1 SER 110 HB2 0.06 0.07 0.09 -0.04 3.95 4.13 1ihuA1 SER 110 HB3 -0.03 -0.09 0.15 -0.04 3.93 3.93 1ihuA1 GLY 111 H -0.43 0.14 -0.07 -0.55 8.43 7.53 1ihuA1 GLY 111 HA2 -0.72 0.18 0.75 -0.51 4.01 3.71 1ihuA1 GLY 111 HA3 -0.85 -0.01 0.35 -0.51 4.01 3.00 1ihuA1 ALA 112 H -0.13 0.15 0.18 -0.55 8.40 8.05 1ihuA1 ALA 112 HA -0.08 0.13 0.42 -0.75 4.34 4.06 1ihuA1 ALA 112 HB3 -0.04 0.02 0.13 -0.04 1.41 1.48 1ihuA1 CYS 113 H -0.06 0.06 -0.21 -0.55 8.50 7.74 1ihuA1 CYS 113 HA -0.02 0.04 0.43 -0.75 4.58 4.28 1ihuA1 CYS 113 HB2 -0.01 -0.00 0.12 -0.04 2.97 3.03 1ihuA1 CYS 113 HB3 -0.02 0.19 0.03 -0.04 2.97 3.13 1ihuA1 THR 114 H -0.12 0.15 -0.23 -0.55 8.28 7.53 1ihuA1 THR 114 HA -0.19 0.08 0.41 -0.75 4.39 3.94 1ihuA1 THR 114 HB -0.13 0.11 -0.08 -0.04 4.32 4.19 1ihuA1 THR 114 HG23 -0.15 0.05 -0.05 -0.04 1.22 1.04 1ihuA1 THR 115 H -0.11 0.32 -0.24 -0.55 8.28 7.70 1ihuA1 THR 115 HA -0.10 0.06 0.40 -0.75 4.39 4.00 1ihuA1 THR 115 HB -0.05 0.07 0.13 -0.04 4.32 4.42 1ihuA1 THR 115 HG23 -0.03 -0.00 -0.11 -0.04 1.22 1.04 1ihuA1 GLU 116 H -0.06 0.51 -0.15 -0.55 8.60 8.36 1ihuA1 GLU 116 HA 0.03 0.01 0.47 -0.75 4.29 4.04 1ihuA1 GLU 116 HB2 -0.03 0.14 0.18 -0.04 2.09 2.35 1ihuA1 GLU 116 HB3 0.01 -0.08 0.04 -0.04 1.99 1.92 1ihuA1 GLU 116 HG2 0.00 0.16 0.07 -0.04 2.34 2.53 1ihuA1 GLU 116 HG3 0.03 -0.09 0.03 -0.04 2.34 2.27 1ihuA1 ILE 117 H -0.14 0.53 -0.11 -0.55 8.25 7.98 1ihuA1 ILE 117 HA -0.08 0.01 0.38 -0.75 4.18 3.74 1ihuA1 ILE 117 HB -0.35 0.10 0.12 -0.04 1.89 1.72 1ihuA1 ILE 117 HG12 -0.16 0.13 0.08 -0.04 1.49 1.49 1ihuA1 ILE 117 HG13 -0.18 -0.01 -0.05 -0.04 1.21 0.93 1ihuA1 ILE 117 HG23 -0.18 0.01 -0.21 -0.04 0.93 0.51 1ihuA1 ILE 117 HD13 -0.23 -0.01 -0.03 -0.04 0.88 0.56 1ihuA1 ALA 118 H -0.28 0.62 -0.15 -0.55 8.40 8.04 1ihuA1 ALA 118 HA -0.12 0.06 0.38 -0.75 4.34 3.89 1ihuA1 ALA 118 HB3 -0.18 0.02 -0.05 -0.04 1.41 1.17 1ihuA1 ALA 119 H -0.03 0.62 -0.14 -0.55 8.40 8.30 1ihuA1 ALA 119 HA -0.13 -0.00 0.38 -0.75 4.34 3.83 1ihuA1 ALA 119 HB3 -0.01 0.02 0.09 -0.04 1.41 1.46 1ihuA1 PHE 120 H 0.24 0.56 -0.25 -0.55 8.34 8.34 1ihuA1 PHE 120 HA 0.43 -0.02 0.37 -0.75 4.62 4.64 1ihuA1 PHE 120 HB2 0.07 0.02 0.10 -0.04 3.15 3.30 1ihuA1 PHE 120 HB3 0.04 0.16 0.06 -0.04 3.06 3.27 1ihuA1 PHE 120 HD2 0.08 -0.03 -0.14 -0.04 7.28 7.14 1ihuA1 PHE 120 HE2 0.04 0.02 -0.08 -0.04 7.38 7.32 1ihuA1 PHE 120 HZ -0.02 0.08 -0.12 -0.04 7.32 7.22 1ihuA1 ASP 121 H 0.22 0.47 -0.28 -0.55 8.40 8.27 1ihuA1 ASP 121 HA 0.45 -0.01 0.40 -0.75 4.63 4.72 1ihuA1 ASP 121 HB2 0.30 0.13 0.18 -0.04 2.71 3.27 1ihuA1 ASP 121 HB3 0.22 0.07 0.07 -0.04 2.70 3.02 1ihuA1 GLU 122 H 0.03 0.42 -0.28 -0.55 8.60 8.22 1ihuA1 GLU 122 HA 0.02 0.01 0.41 -0.75 4.29 3.97 1ihuA1 GLU 122 HB2 -0.25 0.21 0.16 -0.04 2.09 2.17 1ihuA1 GLU 122 HB3 -0.12 -0.07 -0.04 -0.04 1.99 1.72 1ihuA1 GLU 122 HG2 -0.01 0.24 0.04 -0.04 2.34 2.57 1ihuA1 GLU 122 HG3 -0.07 -0.09 -0.07 -0.04 2.34 2.08 1ihuA1 PHE 123 H -0.09 0.58 0.00 -0.55 8.34 8.28 1ihuA1 PHE 123 HA -0.06 0.01 0.39 -0.75 4.62 4.21 1ihuA1 PHE 123 HB2 -0.49 0.06 0.15 -0.04 3.15 2.82 1ihuA1 PHE 123 HB3 -0.42 0.02 -0.05 -0.04 3.06 2.57 1ihuA1 PHE 123 HD2 -0.19 -0.02 -0.17 -0.04 7.28 6.87 1ihuA1 PHE 123 HE2 0.13 -0.05 -0.17 -0.04 7.38 7.26 1ihuA1 PHE 123 HZ 0.12 -0.10 -0.32 -0.04 7.32 6.97 1ihuA1 THR 124 H -0.10 0.74 -0.19 -0.55 8.28 8.18 1ihuA1 THR 124 HA -0.15 0.00 0.30 -0.75 4.39 3.79 1ihuA1 THR 124 HB 0.10 0.15 0.10 -0.04 4.32 4.63 1ihuA1 THR 124 HG23 -0.13 -0.02 -0.24 -0.04 1.22 0.79 1ihuA1 GLY 125 H 0.03 0.41 -0.25 -0.55 8.43 8.07 1ihuA1 GLY 125 HA2 0.01 -0.01 0.38 -0.51 4.01 3.89 1ihuA1 GLY 125 HA3 0.03 0.04 0.29 -0.51 4.01 3.86 1ihuA1 LEU 126 H 0.06 0.41 -0.18 -0.55 8.37 8.12 1ihuA1 LEU 126 HA 0.08 -0.01 0.41 -0.75 4.35 4.08 1ihuA1 LEU 126 HB2 0.21 0.12 0.16 -0.04 1.64 2.08 1ihuA1 LEU 126 HB3 0.29 0.04 -0.07 -0.04 1.64 1.85 1ihuA1 LEU 126 HG 0.08 -0.01 -0.03 -0.04 1.64 1.63 1ihuA1 LEU 126 HD13 0.05 -0.01 -0.06 -0.04 0.93 0.87 1ihuA1 LEU 126 HD23 0.20 -0.00 -0.09 -0.04 0.89 0.96 1ihuA1 LEU 127 H -0.04 0.59 -0.12 -0.55 8.37 8.25 1ihuA1 LEU 127 HA -0.31 0.07 0.35 -0.75 4.35 3.71 1ihuA1 LEU 127 HB2 -0.20 0.01 0.04 -0.04 1.64 1.45 1ihuA1 LEU 127 HB3 -0.34 -0.02 0.01 -0.04 1.64 1.25 1ihuA1 LEU 127 HG -0.19 0.04 -0.04 -0.04 1.64 1.41 1ihuA1 LEU 127 HD13 -0.33 -0.01 -0.14 -0.04 0.93 0.40 1ihuA1 LEU 127 HD23 -0.68 0.00 -0.09 -0.04 0.89 0.08 1ihuA1 THR 128 H -0.01 0.35 -0.49 -0.55 8.28 7.57 1ihuA1 THR 128 HA 0.04 0.18 0.81 -0.75 4.39 4.67 1ihuA1 THR 128 HB 0.21 -0.13 0.12 -0.04 4.32 4.47 1ihuA1 THR 128 HG23 0.03 0.00 -0.05 -0.04 1.22 1.16 1ihuA1 ASP 129 H 0.07 0.39 -0.24 -0.55 8.40 8.07 1ihuA1 ASP 129 HA 0.08 0.02 0.63 -0.75 4.63 4.61 1ihuA1 ASP 129 HB2 0.06 0.14 0.13 -0.04 2.71 3.01 1ihuA1 ASP 129 HB3 0.09 0.12 0.26 -0.04 2.70 3.13 1ihuA1 ALA 130 H 0.11 0.33 0.17 -0.55 8.40 8.47 1ihuA1 ALA 130 HA 0.13 0.15 0.29 -0.75 4.34 4.15 1ihuA1 ALA 130 HB3 0.09 0.02 0.07 -0.04 1.41 1.55 1ihuA1 SER 131 H 0.07 0.06 -0.30 -0.55 8.46 7.74 1ihuA1 SER 131 HA 0.04 0.09 0.31 -0.75 4.49 4.18 1ihuA1 SER 131 HB2 0.03 0.03 0.03 -0.04 3.95 4.00 1ihuA1 SER 131 HB3 0.04 -0.02 0.06 -0.04 3.93 3.97 1ihuA1 LEU 132 H 0.10 0.40 -0.35 -0.55 8.37 7.97 1ihuA1 LEU 132 HA 0.19 -0.01 0.39 -0.75 4.35 4.17 1ihuA1 LEU 132 HB2 0.14 0.38 0.16 -0.04 1.64 2.28 1ihuA1 LEU 132 HB3 0.16 0.07 -0.11 -0.04 1.64 1.73 1ihuA1 LEU 132 HG 0.08 -0.03 -0.02 -0.04 1.64 1.62 1ihuA1 LEU 132 HD13 0.13 -0.04 -0.02 -0.04 0.93 0.96 1ihuA1 LEU 132 HD23 0.09 0.01 0.05 -0.04 0.89 1.00 1ihuA1 LEU 133 H 0.09 0.34 -0.22 -0.55 8.37 8.04 1ihuA1 LEU 133 HA 0.04 0.27 0.49 -0.75 4.35 4.38 1ihuA1 LEU 133 HB2 0.03 0.05 0.09 -0.04 1.64 1.77 1ihuA1 LEU 133 HB3 -0.03 0.02 0.16 -0.04 1.64 1.75 1ihuA1 LEU 133 HG 0.08 -0.03 -0.02 -0.04 1.64 1.62 1ihuA1 LEU 133 HD13 -0.15 -0.00 0.02 -0.04 0.93 0.76 1ihuA1 LEU 133 HD23 -0.15 0.01 -0.15 -0.04 0.89 0.56 1ihuA1 THR 134 H 0.04 0.24 -0.87 -0.55 8.28 7.15 1ihuA1 THR 134 HA -0.02 0.10 0.62 -0.75 4.39 4.34 1ihuA1 THR 134 HB 0.01 0.32 0.19 -0.04 4.32 4.81 1ihuA1 THR 134 HG23 -0.03 -0.04 -0.14 -0.04 1.22 0.96 1ihuA1 ARG 135 H -0.01 0.27 -0.06 -0.55 8.46 8.11 1ihuA1 ARG 135 HA -0.23 0.13 0.82 -0.75 4.34 4.30 1ihuA1 ARG 135 HB2 -0.26 0.05 0.05 -0.04 1.90 1.70 1ihuA1 ARG 135 HB3 -0.57 -0.07 0.03 -0.04 1.80 1.15 1ihuA1 ARG 135 HG2 -0.05 0.08 -0.08 -0.04 1.67 1.58 1ihuA1 ARG 135 HG3 -0.05 -0.08 -0.05 -0.04 1.67 1.45 1ihuA1 ARG 135 HD2 -0.12 0.14 -0.14 -0.04 3.22 3.05 1ihuA1 ARG 135 HD3 -0.06 -0.06 -0.08 -0.04 3.22 2.98 1ihuA1 PHE 136 H 0.08 0.51 0.16 -0.55 8.34 8.53 1ihuA1 PHE 136 HA -0.05 0.17 1.05 -0.75 4.62 5.04 1ihuA1 PHE 136 HB2 -0.04 0.01 -0.12 -0.04 3.15 2.95 1ihuA1 PHE 136 HB3 -0.05 0.09 -0.06 -0.04 3.06 2.99 1ihuA1 PHE 136 HD2 -0.03 0.06 -0.31 -0.04 7.28 6.97 1ihuA1 PHE 136 HE2 -0.03 -0.02 -0.16 -0.04 7.38 7.13 1ihuA1 PHE 136 HZ -0.03 -0.08 -0.15 -0.04 7.32 7.02 1ihuA1 ASP 137 H 0.05 0.52 0.34 -0.55 8.40 8.76 1ihuA1 ASP 137 HA -0.20 0.11 0.66 -0.75 4.63 4.44 1ihuA1 ASP 137 HB2 -0.08 0.05 0.18 -0.04 2.71 2.81 1ihuA1 ASP 137 HB3 -0.44 0.03 0.04 -0.04 2.70 2.29 1ihuA1 HIS 138 H 0.06 0.30 0.23 -0.55 8.41 8.45 1ihuA1 HIS 138 HA -0.07 0.40 0.91 -0.75 4.63 5.11 1ihuA1 HIS 138 HB2 -0.01 -0.17 -0.07 -0.04 3.26 2.96 1ihuA1 HIS 138 HB3 -0.03 0.07 -0.08 -0.04 3.20 3.11 1ihuA1 HIS 138 HD2 0.00 -0.09 -0.21 -0.04 6.97 6.62 1ihuA1 HIS 138 HE1 -0.03 0.14 -0.10 -0.04 7.75 7.72 1ihuA1 ILE 139 H 0.02 0.99 0.39 -0.55 8.25 9.09 1ihuA1 ILE 139 HA -0.23 0.15 0.96 -0.75 4.18 4.30 1ihuA1 ILE 139 HB 0.18 0.03 0.13 -0.04 1.89 2.19 1ihuA1 ILE 139 HG12 -0.21 -0.04 -0.17 -0.04 1.49 1.04 1ihuA1 ILE 139 HG13 -0.03 0.06 -0.39 -0.04 1.21 0.81 1ihuA1 ILE 139 HG23 -0.48 -0.04 -0.11 -0.04 0.93 0.26 1ihuA1 ILE 139 HD13 0.17 -0.02 -0.15 -0.04 0.88 0.84 1ihuA1 ILE 140 H -0.25 0.61 0.37 -0.55 8.25 8.43 1ihuA1 ILE 140 HA -0.06 0.35 1.09 -0.75 4.18 4.81 1ihuA1 ILE 140 HB -0.03 -0.14 0.14 -0.04 1.89 1.82 1ihuA1 ILE 140 HG12 0.04 0.11 -0.20 -0.04 1.49 1.40 1ihuA1 ILE 140 HG13 -0.01 0.01 -0.25 -0.04 1.21 0.92 1ihuA1 ILE 140 HG23 0.25 -0.00 -0.12 -0.04 0.93 1.01 1ihuA1 ILE 140 HD13 0.06 -0.01 -0.17 -0.04 0.88 0.71 1ihuA1 PHE 141 H 0.12 0.88 0.49 -0.55 8.34 9.28 1ihuA1 PHE 141 HA 0.04 0.21 1.10 -0.75 4.62 5.22 1ihuA1 PHE 141 HB2 -0.19 0.03 0.28 -0.04 3.15 3.24 1ihuA1 PHE 141 HB3 0.27 -0.07 0.15 -0.04 3.06 3.36 1ihuA1 PHE 141 HD2 -0.39 0.07 -0.05 -0.04 7.28 6.87 1ihuA1 PHE 141 HE2 -0.08 0.03 -0.09 -0.04 7.38 7.20 1ihuA1 PHE 141 HZ -0.03 0.03 -0.14 -0.04 7.32 7.14 1ihuA1 ASP 142 H 0.21 0.30 0.27 -0.55 8.40 8.63 1ihuA1 ASP 142 HA 0.25 0.26 0.79 -0.75 4.63 5.17 1ihuA1 ASP 142 HB2 0.04 -0.17 0.01 -0.04 2.71 2.54 1ihuA1 ASP 142 HB3 0.04 0.09 0.01 -0.04 2.70 2.80 1ihuA1 THR 143 H 0.38 0.37 -0.16 -0.55 8.28 8.33 1ihuA1 THR 143 HA 0.20 0.17 0.62 -0.75 4.39 4.62 1ihuA1 THR 143 HB 0.21 -0.00 0.13 -0.04 4.32 4.61 1ihuA1 THR 143 HG23 0.13 -0.05 -0.08 -0.04 1.22 1.18 1ihuA1 ALA 144 H 0.12 0.17 0.20 -0.55 8.40 8.35 1ihuA1 ALA 144 HA -0.25 0.19 0.69 -0.75 4.34 4.22 1ihuA1 ALA 144 HB3 -0.08 0.01 -0.18 -0.04 1.41 1.12 1ihuA1 PRO 145 HA 0.06 0.01 0.52 -0.51 4.44 4.52 1ihuA1 PRO 145 HB2 0.09 0.05 0.01 -0.04 2.28 2.39 1ihuA1 PRO 145 HB3 0.23 0.01 0.05 -0.04 2.02 2.27 1ihuA1 PRO 145 HG2 -0.25 0.07 -0.06 -0.04 2.03 1.75 1ihuA1 PRO 145 HG3 -0.30 0.10 -0.02 -0.04 2.03 1.77 1ihuA1 PRO 145 HD2 -0.89 0.16 0.14 -0.04 3.68 3.06 1ihuA1 PRO 145 HD3 -1.33 0.12 0.05 -0.04 3.65 2.46 1ihuA1 THR 146 H 0.01 0.03 0.16 -0.55 8.28 7.94 1ihuA1 THR 146 HA -0.02 0.28 0.76 -0.75 4.39 4.66 1ihuA1 THR 146 HB 0.02 -0.05 0.16 -0.04 4.32 4.41 1ihuA1 THR 146 HG23 0.03 0.03 0.04 -0.04 1.22 1.28 1ihuA1 GLY 147 H -0.01 0.17 0.12 -0.55 8.43 8.17 1ihuA1 GLY 147 HA2 -0.05 0.20 0.30 -0.51 4.01 3.95 1ihuA1 GLY 147 HA3 -0.02 0.11 0.23 -0.51 4.01 3.82 1ihuA1 HIS 148 H 0.08 0.01 -0.14 -0.55 8.41 7.82 1ihuA1 HIS 148 HA -0.07 0.16 0.34 -0.75 4.63 4.31 1ihuA1 HIS 148 HB2 -0.05 0.12 0.07 -0.04 3.26 3.37 1ihuA1 HIS 148 HB3 -0.05 -0.15 0.08 -0.04 3.20 3.04 1ihuA1 HIS 148 HD2 -0.06 -0.10 -0.05 -0.04 6.97 6.72 1ihuA1 HIS 148 HE1 -0.05 0.20 -0.17 -0.04 7.75 7.68 1ihuA1 THR 149 H -0.07 -0.02 -0.23 -0.55 8.28 7.41 1ihuA1 THR 149 HA -0.41 0.07 0.33 -0.75 4.39 3.63 1ihuA1 THR 149 HB -0.13 0.03 0.08 -0.04 4.32 4.27 1ihuA1 THR 149 HG23 -0.34 0.04 -0.18 -0.04 1.22 0.70 1ihuA1 ILE 150 H -0.18 0.42 -0.26 -0.55 8.25 7.68 1ihuA1 ILE 150 HA -0.44 0.03 0.32 -0.75 4.18 3.32 1ihuA1 ILE 150 HB -0.10 0.07 0.07 -0.04 1.89 1.88 1ihuA1 ILE 150 HG12 0.04 0.00 -0.07 -0.04 1.49 1.42 1ihuA1 ILE 150 HG13 -0.09 -0.07 -0.05 -0.04 1.21 0.95 1ihuA1 ILE 150 HG23 -0.06 0.02 -0.17 -0.04 0.93 0.68 1ihuA1 ILE 150 HD13 -0.08 -0.01 -0.22 -0.04 0.88 0.53 1ihuA1 ARG 151 H -0.13 0.61 -0.11 -0.55 8.46 8.28 1ihuA1 ARG 151 HA -0.07 0.05 0.33 -0.75 4.34 3.90 1ihuA1 ARG 151 HB2 -0.06 0.02 0.10 -0.04 1.90 1.92 1ihuA1 ARG 151 HB3 -0.04 -0.05 -0.03 -0.04 1.80 1.63 1ihuA1 ARG 151 HG2 -0.04 0.02 -0.02 -0.04 1.67 1.59 1ihuA1 ARG 151 HG3 -0.04 0.18 0.02 -0.04 1.67 1.79 1ihuA1 ARG 151 HD2 -0.01 -0.01 -0.06 -0.04 3.22 3.09 1ihuA1 ARG 151 HD3 -0.02 0.01 -0.08 -0.04 3.22 3.09 1ihuA1 LEU 152 H -0.27 0.54 -0.21 -0.55 8.37 7.88 1ihuA1 LEU 152 HA -0.17 -0.04 0.31 -0.75 4.35 3.70 1ihuA1 LEU 152 HB2 -0.37 0.15 0.16 -0.04 1.64 1.54 1ihuA1 LEU 152 HB3 -0.29 -0.03 -0.04 -0.04 1.64 1.23 1ihuA1 LEU 152 HG -0.56 0.12 -0.04 -0.04 1.64 1.12 1ihuA1 LEU 152 HD13 -0.43 -0.05 -0.09 -0.04 0.93 0.33 1ihuA1 LEU 152 HD23 -0.14 -0.02 -0.10 -0.04 0.89 0.59 1ihuA1 LEU 153 H -0.28 0.45 -0.23 -0.55 8.37 7.75 1ihuA1 LEU 153 HA -0.13 0.04 0.41 -0.75 4.35 3.91 1ihuA1 LEU 153 HB2 -0.40 0.11 0.08 -0.04 1.64 1.39 1ihuA1 LEU 153 HB3 -0.06 -0.06 -0.02 -0.04 1.64 1.47 1ihuA1 LEU 153 HG -0.37 -0.06 -0.06 -0.04 1.64 1.12 1ihuA1 LEU 153 HD13 -0.86 0.01 -0.08 -0.04 0.93 -0.05 1ihuA1 LEU 153 HD23 -0.39 -0.01 -0.03 -0.04 0.89 0.43 1ihuA1 GLN 154 H -0.05 0.39 -0.33 -0.55 8.47 7.94 1ihuA1 GLN 154 HA 0.12 0.10 0.65 -0.75 4.36 4.48 1ihuA1 GLN 154 HB2 0.03 -0.07 0.10 -0.04 2.15 2.17 1ihuA1 GLN 154 HB3 0.02 -0.01 -0.00 -0.04 2.02 1.99 1ihuA1 GLN 154 HG2 -0.04 0.19 0.19 -0.04 2.40 2.69 1ihuA1 GLN 154 HG3 -0.01 -0.08 -0.11 -0.04 2.39 2.15 1ihuA1 GLN 154 HE21 -0.03 0.03 -0.06 -0.04 6.97 6.87 1ihuA1 GLN 154 HE22 -0.03 -0.08 -0.03 -0.04 7.69 7.51 1ihuA1 LEU 155 H 0.00 0.38 -0.31 -0.55 8.37 7.89 1ihuA1 LEU 155 HA 0.04 0.13 0.59 -0.75 4.35 4.35 1ihuA1 LEU 155 HB2 -0.07 0.12 0.13 -0.04 1.64 1.78 1ihuA1 LEU 155 HB3 -0.02 -0.21 -0.02 -0.04 1.64 1.34 1ihuA1 LEU 155 HG -0.05 0.37 -0.05 -0.04 1.64 1.88 1ihuA1 LEU 155 HD13 -0.06 -0.04 -0.14 -0.04 0.93 0.65 1ihuA1 LEU 155 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.72 1ihuA1 PRO 156 HA 0.24 0.13 0.37 -0.51 4.44 4.67 1ihuA1 PRO 156 HB2 0.06 -0.10 0.07 -0.04 2.28 2.26 1ihuA1 PRO 156 HB3 0.08 0.04 0.06 -0.04 2.02 2.16 1ihuA1 PRO 156 HG2 0.04 0.00 0.09 -0.04 2.03 2.13 1ihuA1 PRO 156 HG3 0.07 0.11 0.09 -0.04 2.03 2.26 1ihuA1 PRO 156 HD2 0.04 0.01 0.23 -0.04 3.68 3.91 1ihuA1 PRO 156 HD3 0.06 0.44 0.34 -0.04 3.65 4.44 1ihuA1 GLY 157 H 0.02 0.14 -0.22 -0.55 8.43 7.82 1ihuA1 GLY 157 HA2 -0.01 -0.03 0.09 -0.51 4.01 3.55 1ihuA1 GLY 157 HA3 -0.04 0.17 0.07 -0.51 4.01 3.71 1ihuA1 ALA 158 H -0.12 0.45 -0.53 -0.55 8.40 7.65 1ihuA1 ALA 158 HA -0.37 -0.01 0.44 -0.75 4.34 3.65 1ihuA1 ALA 158 HB3 -0.58 0.05 0.08 -0.04 1.41 0.92 1ihuA1 TRP 159 H -0.02 0.60 -0.33 -0.55 7.97 7.68 1ihuA1 TRP 159 HA -0.06 0.22 0.89 -0.75 4.62 4.91 1ihuA1 TRP 159 HB2 -0.00 0.04 0.13 -0.04 3.23 3.36 1ihuA1 TRP 159 HB3 0.01 -0.07 0.20 -0.04 3.23 3.32 1ihuA1 TRP 159 HD1 -0.01 0.06 -0.07 -0.04 7.22 7.15 1ihuA1 TRP 159 HE1 -0.02 0.30 -0.04 -0.04 10.20 10.40 1ihuA1 TRP 159 HE3 0.02 -0.00 0.04 -0.04 7.59 7.61 1ihuA1 TRP 159 HZ2 -0.05 0.01 -0.01 -0.04 7.44 7.35 1ihuA1 TRP 159 HZ3 0.10 0.10 -0.00 -0.04 7.13 7.28 1ihuA1 TRP 159 HH2 0.18 0.01 -0.11 -0.04 7.19 7.23 1ihuA1 SER 160 H -0.13 0.12 -0.23 -0.55 8.46 7.67 1ihuA1 SER 160 HA 0.09 0.07 0.31 -0.75 4.49 4.20 1ihuA1 SER 160 HB2 0.12 -0.07 0.16 -0.04 3.95 4.13 1ihuA1 SER 160 HB3 0.13 0.24 -0.19 -0.04 3.93 4.06 1ihuA1 SER 161 H -0.25 0.20 0.13 -0.55 8.46 8.00 1ihuA1 SER 161 HA 0.04 0.15 1.05 -0.75 4.49 4.97 1ihuA1 SER 161 HB2 -0.16 0.12 0.06 -0.04 3.95 3.93 1ihuA1 SER 161 HB3 -0.06 -0.03 -0.03 -0.04 3.93 3.77 1ihuA1 PHE 162 H 0.19 0.26 0.14 -0.55 8.34 8.38 1ihuA1 PHE 162 HA -0.03 0.15 0.77 -0.75 4.62 4.75 1ihuA1 PHE 162 HB2 -0.01 -0.01 0.09 -0.04 3.15 3.18 1ihuA1 PHE 162 HB3 -0.01 0.02 0.00 -0.04 3.06 3.02 1ihuA1 PHE 162 HD2 -0.01 -0.01 -0.12 -0.04 7.28 7.10 1ihuA1 PHE 162 HE2 0.01 0.03 -0.14 -0.04 7.38 7.23 1ihuA1 PHE 162 HZ 0.02 0.01 -0.11 -0.04 7.32 7.19 1ihuA1 ILE 163 H 0.02 0.20 -0.02 -0.55 8.25 7.90 1ihuA1 ILE 163 HA 0.03 0.33 0.78 -0.75 4.18 4.56 1ihuA1 ILE 163 HB -0.02 -0.04 0.03 -0.04 1.89 1.82 1ihuA1 ILE 163 HG12 -0.02 0.09 -0.25 -0.04 1.49 1.27 1ihuA1 ILE 163 HG13 -0.05 -0.09 -0.33 -0.04 1.21 0.71 1ihuA1 ILE 163 HG23 -0.01 0.05 0.04 -0.04 0.93 0.97 1ihuA1 ILE 163 HD13 -0.05 -0.01 -0.11 -0.04 0.88 0.68 1ihuA1 ALA 170 HA 0.01 -0.05 0.21 -0.75 4.34 3.75 1ihuA1 ALA 170 HB3 0.06 -0.02 -0.03 -0.04 1.41 1.38 1ihuA1 SER 171 H 0.02 0.25 0.14 -0.55 8.46 8.33 1ihuA1 SER 171 HA 0.03 0.12 0.65 -0.75 4.49 4.54 1ihuA1 SER 171 HB2 0.01 0.18 -0.39 -0.04 3.95 3.71 1ihuA1 SER 171 HB3 0.01 0.06 -0.23 -0.04 3.93 3.72 1ihuA1 CYS 172 H 0.02 0.21 0.09 -0.55 8.50 8.27 1ihuA1 CYS 172 HA 0.04 0.33 0.99 -0.75 4.58 5.18 1ihuA1 CYS 172 HB2 0.04 0.06 0.09 -0.04 2.97 3.12 1ihuA1 CYS 172 HB3 0.03 -0.08 0.21 -0.04 2.97 3.08 1ihuA1 LEU 173 H -0.01 0.15 -0.09 -0.55 8.37 7.87 1ihuA1 LEU 173 HA -0.07 0.13 0.62 -0.75 4.35 4.28 1ihuA1 LEU 173 HB2 -0.05 0.04 0.01 -0.04 1.64 1.59 1ihuA1 LEU 173 HB3 -0.10 0.07 0.03 -0.04 1.64 1.59 1ihuA1 LEU 173 HG -0.03 -0.12 -0.03 -0.04 1.64 1.41 1ihuA1 LEU 173 HD13 -0.07 0.03 -0.12 -0.04 0.93 0.73 1ihuA1 LEU 173 HD23 -0.10 0.03 -0.04 -0.04 0.89 0.74 1ihuA1 GLY 174 H -0.01 0.06 -0.27 -0.55 8.43 7.67 1ihuA1 GLY 174 HA2 -0.02 0.05 0.28 -0.51 4.01 3.81 1ihuA1 GLY 174 HA3 0.01 0.12 0.19 -0.51 4.01 3.81 1ihuA1 PRO 175 HA 0.13 0.08 0.34 -0.51 4.44 4.48 1ihuA1 PRO 175 HB2 -0.11 0.04 -0.05 -0.04 2.28 2.12 1ihuA1 PRO 175 HB3 -0.20 -0.02 0.05 -0.04 2.02 1.82 1ihuA1 PRO 175 HG2 -0.08 -0.05 -0.09 -0.04 2.03 1.77 1ihuA1 PRO 175 HG3 -0.06 0.00 0.04 -0.04 2.03 1.97 1ihuA1 PRO 175 HD2 -0.04 0.31 -0.52 -0.04 3.68 3.39 1ihuA1 PRO 175 HD3 -0.01 0.11 -0.13 -0.04 3.65 3.59 1ihuA1 MET 176 H -0.08 0.46 -0.26 -0.55 8.47 8.04 1ihuA1 MET 176 HA -0.14 -0.04 0.30 -0.75 4.52 3.88 1ihuA1 MET 176 HB2 -0.20 0.05 0.07 -0.04 2.15 2.03 1ihuA1 MET 176 HB3 -0.35 0.05 0.08 -0.04 2.03 1.77 1ihuA1 MET 176 HG2 -0.15 0.15 0.19 -0.04 2.63 2.78 1ihuA1 MET 176 HG3 -0.24 -0.03 0.07 -0.04 2.56 2.31 1ihuA1 MET 176 HE3 -0.42 0.01 -0.05 -0.04 2.10 1.60 1ihuA1 ALA 177 H -0.05 0.33 -0.26 -0.55 8.40 7.88 1ihuA1 ALA 177 HA -0.08 0.01 0.35 -0.75 4.34 3.87 1ihuA1 ALA 177 HB3 -0.02 0.00 0.08 -0.04 1.41 1.43 1ihuA1 GLY 178 H 0.10 0.55 -0.39 -0.55 8.43 8.14 1ihuA1 GLY 178 HA2 -0.22 0.10 0.40 -0.51 4.01 3.77 1ihuA1 GLY 178 HA3 -0.56 -0.06 0.28 -0.51 4.01 3.16 1ihuA1 LEU 179 H 0.00 0.53 -0.20 -0.55 8.37 8.15 1ihuA1 LEU 179 HA 0.20 -0.17 0.35 -0.75 4.35 3.98 1ihuA1 LEU 179 HB2 0.07 0.12 0.12 -0.04 1.64 1.90 1ihuA1 LEU 179 HB3 0.33 -0.04 -0.03 -0.04 1.64 1.86 1ihuA1 LEU 179 HG -0.03 0.10 0.10 -0.04 1.64 1.76 1ihuA1 LEU 179 HD13 -0.47 -0.01 0.00 -0.04 0.93 0.41 1ihuA1 LEU 179 HD23 -0.09 -0.05 -0.04 -0.04 0.89 0.68 1ihuA1 GLU 180 H 0.18 0.00 0.24 -0.55 8.60 8.47 1ihuA1 GLU 180 HA 0.04 0.14 0.47 -0.75 4.29 4.19 1ihuA1 GLU 180 HB2 0.03 0.06 0.15 -0.04 2.09 2.29 1ihuA1 GLU 180 HB3 0.16 -0.11 0.17 -0.04 1.99 2.17 1ihuA1 GLU 180 HG2 0.06 -0.03 -0.33 -0.04 2.34 2.01 1ihuA1 GLU 180 HG3 0.04 0.02 0.01 -0.04 2.34 2.37 1ihuA1 LYS 181 H 0.38 -0.01 -0.06 -0.55 8.42 8.17 1ihuA1 LYS 181 HA 0.04 0.17 0.66 -0.75 4.32 4.44 1ihuA1 LYS 181 HB2 -0.59 0.01 -0.03 -0.04 1.87 1.22 1ihuA1 LYS 181 HB3 -0.24 -0.09 0.11 -0.04 1.79 1.53 1ihuA1 LYS 181 HG2 -0.03 0.03 -0.04 -0.04 1.46 1.37 1ihuA1 LYS 181 HG3 0.07 -0.09 -0.05 -0.04 1.46 1.35 1ihuA1 LYS 181 HD2 -0.09 0.00 -0.04 -0.04 1.69 1.53 1ihuA1 LYS 181 HD3 -0.16 0.00 -0.10 -0.04 1.68 1.38 1ihuA1 LYS 181 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.90 1ihuA1 LYS 181 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.91 1ihuA1 GLN 182 H -0.07 0.06 0.15 -0.55 8.47 8.07 1ihuA1 GLN 182 HA 0.01 0.21 0.56 -0.75 4.36 4.39 1ihuA1 GLN 182 HB2 -0.09 -0.05 0.16 -0.04 2.15 2.13 1ihuA1 GLN 182 HB3 -0.11 -0.10 0.07 -0.04 2.02 1.84 1ihuA1 GLN 182 HG2 -0.01 0.06 0.06 -0.04 2.40 2.47 1ihuA1 GLN 182 HG3 -0.04 0.01 0.06 -0.04 2.39 2.38 1ihuA1 GLN 182 HE21 0.04 0.04 0.01 -0.04 6.97 7.02 1ihuA1 GLN 182 HE22 0.04 0.06 -0.04 -0.04 7.69 7.71 1ihuA1 ARG 183 H -0.38 0.22 0.17 -0.55 8.46 7.92 1ihuA1 ARG 183 HA -0.68 0.13 0.31 -0.75 4.34 3.35 1ihuA1 ARG 183 HB2 -1.94 0.11 0.14 -0.04 1.90 0.17 1ihuA1 ARG 183 HB3 -0.63 -0.06 0.13 -0.04 1.80 1.20 1ihuA1 ARG 183 HG2 -0.51 -0.05 -0.26 -0.04 1.67 0.80 1ihuA1 ARG 183 HG3 -1.31 0.09 0.02 -0.04 1.67 0.43 1ihuA1 ARG 183 HD2 -1.28 0.06 0.02 -0.04 3.22 1.97 1ihuA1 ARG 183 HD3 -0.47 -0.04 -0.01 -0.04 3.22 2.65 1ihuA1 GLU 184 H -0.22 0.07 -0.27 -0.55 8.60 7.63 1ihuA1 GLU 184 HA -0.11 0.09 0.38 -0.75 4.29 3.90 1ihuA1 GLU 184 HB2 -0.11 -0.03 0.04 -0.04 2.09 1.94 1ihuA1 GLU 184 HB3 -0.10 0.06 -0.01 -0.04 1.99 1.89 1ihuA1 GLU 184 HG2 -0.10 0.04 0.02 -0.04 2.34 2.26 1ihuA1 GLU 184 HG3 -0.11 0.05 0.02 -0.04 2.34 2.26 1ihuA1 GLN 185 H -0.16 0.25 -0.20 -0.55 8.47 7.81 1ihuA1 GLN 185 HA 0.03 0.07 0.42 -0.75 4.36 4.12 1ihuA1 GLN 185 HB2 -0.32 0.12 0.10 -0.04 2.15 2.01 1ihuA1 GLN 185 HB3 -0.22 0.04 -0.06 -0.04 2.02 1.73 1ihuA1 GLN 185 HG2 -0.02 0.04 0.03 -0.04 2.40 2.42 1ihuA1 GLN 185 HG3 -0.09 -0.07 0.05 -0.04 2.39 2.23 1ihuA1 GLN 185 HE21 -0.04 0.04 0.01 -0.04 6.97 6.94 1ihuA1 GLN 185 HE22 -0.06 -0.06 0.05 -0.04 7.69 7.57 1ihuA1 TYR 186 H -0.13 0.33 -0.29 -0.55 8.29 7.65 1ihuA1 TYR 186 HA 0.21 0.04 0.43 -0.75 4.56 4.49 1ihuA1 TYR 186 HB2 0.18 0.16 0.06 -0.04 3.06 3.42 1ihuA1 TYR 186 HB3 0.29 -0.01 -0.04 -0.04 2.98 3.19 1ihuA1 TYR 186 HD2 0.33 0.00 -0.12 -0.04 7.15 7.32 1ihuA1 TYR 186 HE2 0.35 0.15 -0.18 -0.04 6.85 7.13 1ihuA1 ALA 187 H 0.10 0.46 -0.07 -0.55 8.40 8.35 1ihuA1 ALA 187 HA 0.12 0.06 0.36 -0.75 4.34 4.13 1ihuA1 ALA 187 HB3 0.03 0.03 0.08 -0.04 1.41 1.50 1ihuA1 TYR 188 H 0.16 0.54 -0.22 -0.55 8.29 8.23 1ihuA1 TYR 188 HA 0.01 0.00 0.38 -0.75 4.56 4.20 1ihuA1 TYR 188 HB2 -0.03 0.03 0.10 -0.04 3.06 3.12 1ihuA1 TYR 188 HB3 -0.03 0.12 0.16 -0.04 2.98 3.19 1ihuA1 TYR 188 HD2 -0.01 -0.03 0.03 -0.04 7.15 7.10 1ihuA1 TYR 188 HE2 0.02 0.02 0.02 -0.04 6.85 6.87 1ihuA1 ALA 189 H 0.08 0.63 -0.11 -0.55 8.40 8.45 1ihuA1 ALA 189 HA -0.24 0.04 0.28 -0.75 4.34 3.67 1ihuA1 ALA 189 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 1ihuA1 VAL 190 H 0.13 0.66 -0.28 -0.55 8.24 8.20 1ihuA1 VAL 190 HA 0.06 -0.04 0.38 -0.75 4.13 3.77 1ihuA1 VAL 190 HB 0.09 0.11 0.12 -0.04 2.12 2.40 1ihuA1 VAL 190 HG13 0.03 -0.02 -0.12 -0.04 0.97 0.82 1ihuA1 VAL 190 HG23 0.18 0.03 -0.05 -0.04 0.95 1.07 1ihuA1 GLU 191 H 0.04 0.59 -0.10 -0.55 8.60 8.59 1ihuA1 GLU 191 HA 0.02 0.01 0.41 -0.75 4.29 3.98 1ihuA1 GLU 191 HB2 0.10 0.13 0.18 -0.04 2.09 2.45 1ihuA1 GLU 191 HB3 0.07 -0.08 0.02 -0.04 1.99 1.96 1ihuA1 GLU 191 HG2 0.06 -0.06 0.02 -0.04 2.34 2.32 1ihuA1 GLU 191 HG3 0.08 0.25 0.07 -0.04 2.34 2.70 1ihuA1 ALA 192 H -0.13 0.59 -0.17 -0.55 8.40 8.15 1ihuA1 ALA 192 HA -0.03 -0.03 0.38 -0.75 4.34 3.91 1ihuA1 ALA 192 HB3 -0.26 0.03 0.07 -0.04 1.41 1.21 1ihuA1 LEU 193 H -0.09 0.40 -0.29 -0.55 8.37 7.84 1ihuA1 LEU 193 HA -0.08 0.04 0.36 -0.75 4.35 3.91 1ihuA1 LEU 193 HB2 -0.10 0.12 0.08 -0.04 1.64 1.71 1ihuA1 LEU 193 HB3 -0.19 -0.09 -0.09 -0.04 1.64 1.23 1ihuA1 LEU 193 HG -0.27 0.14 -0.05 -0.04 1.64 1.42 1ihuA1 LEU 193 HD13 -0.21 -0.05 -0.11 -0.04 0.93 0.52 1ihuA1 LEU 193 HD23 -0.74 -0.02 -0.08 -0.04 0.89 0.01 1ihuA1 SER 194 H -0.02 0.42 -0.24 -0.55 8.46 8.07 1ihuA1 SER 194 HA -0.01 0.05 0.36 -0.75 4.49 4.13 1ihuA1 SER 194 HB2 0.01 -0.02 0.06 -0.04 3.95 3.96 1ihuA1 SER 194 HB3 0.00 -0.01 0.14 -0.04 3.93 4.02 1ihuA1 ASP 195 H 0.02 0.32 -0.45 -0.55 8.40 7.75 1ihuA1 ASP 195 HA 0.04 0.09 0.73 -0.75 4.63 4.73 1ihuA1 ASP 195 HB2 0.04 0.09 0.09 -0.04 2.71 2.90 1ihuA1 ASP 195 HB3 0.06 0.11 0.24 -0.04 2.70 3.07 1ihuA1 PRO 196 HA 0.07 0.33 0.51 -0.51 4.44 4.84 1ihuA1 PRO 196 HB2 0.06 0.04 0.04 -0.04 2.28 2.38 1ihuA1 PRO 196 HB3 0.05 -0.01 0.13 -0.04 2.02 2.16 1ihuA1 PRO 196 HG2 0.04 -0.04 0.08 -0.04 2.03 2.07 1ihuA1 PRO 196 HG3 0.04 0.02 0.10 -0.04 2.03 2.14 1ihuA1 PRO 196 HD2 0.04 0.01 0.33 -0.04 3.68 4.01 1ihuA1 PRO 196 HD3 0.03 0.31 0.34 -0.04 3.65 4.28 1ihuA1 LYS 197 H 0.05 0.03 -0.30 -0.55 8.42 7.64 1ihuA1 LYS 197 HA 0.04 0.15 0.54 -0.75 4.32 4.30 1ihuA1 LYS 197 HB2 0.04 -0.04 0.05 -0.04 1.87 1.87 1ihuA1 LYS 197 HB3 0.03 0.02 0.09 -0.04 1.79 1.88 1ihuA1 LYS 197 HG2 0.03 0.04 0.03 -0.04 1.46 1.51 1ihuA1 LYS 197 HG3 0.04 -0.04 -0.03 -0.04 1.46 1.39 1ihuA1 LYS 197 HD2 0.03 -0.02 0.01 -0.04 1.69 1.66 1ihuA1 LYS 197 HD3 0.03 -0.02 0.02 -0.04 1.68 1.67 1ihuA1 LYS 197 HE2 0.03 0.03 0.01 -0.04 2.99 3.02 1ihuA1 LYS 197 HE3 0.02 0.00 0.01 -0.04 2.99 2.99 1ihuA1 ARG 198 H 0.08 0.43 -0.26 -0.55 8.46 8.15 1ihuA1 ARG 198 HA 0.04 0.20 1.16 -0.75 4.34 4.98 1ihuA1 ARG 198 HB2 0.12 0.04 0.18 -0.04 1.90 2.20 1ihuA1 ARG 198 HB3 0.33 0.02 0.01 -0.04 1.80 2.12 1ihuA1 ARG 198 HG2 0.08 0.00 0.07 -0.04 1.67 1.79 1ihuA1 ARG 198 HG3 0.08 -0.07 -0.12 -0.04 1.67 1.51 1ihuA1 ARG 198 HD2 0.20 0.03 0.03 -0.04 3.22 3.44 1ihuA1 ARG 198 HD3 0.13 -0.05 -0.00 -0.04 3.22 3.26 1ihuA1 THR 199 H 0.12 0.48 0.20 -0.55 8.28 8.53 1ihuA1 THR 199 HA 0.25 0.28 1.18 -0.75 4.39 5.35 1ihuA1 THR 199 HB 0.10 0.15 0.08 -0.04 4.32 4.60 1ihuA1 THR 199 HG23 0.19 -0.07 -0.23 -0.04 1.22 1.07 1ihuA1 ARG 200 H 0.17 0.65 0.38 -0.55 8.46 9.10 1ihuA1 ARG 200 HA 0.10 0.24 1.03 -0.75 4.34 4.96 1ihuA1 ARG 200 HB2 0.02 0.08 0.01 -0.04 1.90 1.98 1ihuA1 ARG 200 HB3 -0.01 -0.03 0.13 -0.04 1.80 1.85 1ihuA1 ARG 200 HG2 -0.08 -0.12 -0.31 -0.04 1.67 1.11 1ihuA1 ARG 200 HG3 0.09 0.04 -0.01 -0.04 1.67 1.76 1ihuA1 ARG 200 HD2 -0.28 0.02 -0.07 -0.04 3.22 2.85 1ihuA1 ARG 200 HD3 -1.01 -0.11 -0.10 -0.04 3.22 1.95 1ihuA1 LEU 201 H 0.10 0.76 0.35 -0.55 8.37 9.02 1ihuA1 LEU 201 HA 0.02 0.17 1.04 -0.75 4.35 4.83 1ihuA1 LEU 201 HB2 0.01 0.03 -0.11 -0.04 1.64 1.53 1ihuA1 LEU 201 HB3 0.04 0.04 0.07 -0.04 1.64 1.75 1ihuA1 LEU 201 HG -0.03 -0.01 -0.13 -0.04 1.64 1.42 1ihuA1 LEU 201 HD13 0.02 -0.02 -0.41 -0.04 0.93 0.48 1ihuA1 LEU 201 HD23 -0.04 0.01 -0.16 -0.04 0.89 0.67 1ihuA1 VAL 202 H -0.20 0.88 0.39 -0.55 8.24 8.76 1ihuA1 VAL 202 HA -0.02 0.23 1.11 -0.75 4.13 4.69 1ihuA1 VAL 202 HB -0.86 -0.03 0.12 -0.04 2.12 1.31 1ihuA1 VAL 202 HG13 -0.12 -0.03 -0.30 -0.04 0.97 0.48 1ihuA1 VAL 202 HG23 -0.31 0.01 -0.18 -0.04 0.95 0.42 1ihuA1 LEU 203 H 0.01 0.90 0.37 -0.55 8.37 9.10 1ihuA1 LEU 203 HA 0.03 0.01 0.69 -0.75 4.35 4.33 1ihuA1 LEU 203 HB2 -0.00 -0.01 0.15 -0.04 1.64 1.74 1ihuA1 LEU 203 HB3 0.01 -0.07 -0.03 -0.04 1.64 1.51 1ihuA1 LEU 203 HG 0.03 0.07 -0.09 -0.04 1.64 1.61 1ihuA1 LEU 203 HD13 0.00 0.01 -0.13 -0.04 0.93 0.77 1ihuA1 LEU 203 HD23 0.05 -0.01 -0.14 -0.04 0.89 0.74 1ihuA1 VAL 204 H 0.05 0.59 0.36 -0.55 8.24 8.69 1ihuA1 VAL 204 HA 0.00 0.35 1.04 -0.75 4.13 4.77 1ihuA1 VAL 204 HB 0.05 -0.09 0.05 -0.04 2.12 2.09 1ihuA1 VAL 204 HG13 -0.01 -0.03 -0.21 -0.04 0.97 0.69 1ihuA1 VAL 204 HG23 0.14 0.02 -0.16 -0.04 0.95 0.91 1ihuA1 ALA 205 H -0.01 0.62 0.40 -0.55 8.40 8.87 1ihuA1 ALA 205 HA -0.00 0.03 0.69 -0.75 4.34 4.30 1ihuA1 ALA 205 HB3 -0.01 0.00 -0.09 -0.04 1.41 1.27 1ihuA1 ARG 206 H -0.01 0.13 0.21 -0.55 8.46 8.24 1ihuA1 ARG 206 HA -0.01 0.39 0.91 -0.75 4.34 4.88 1ihuA1 ARG 206 HB2 -0.00 -0.13 0.00 -0.04 1.90 1.73 1ihuA1 ARG 206 HB3 -0.00 0.06 -0.01 -0.04 1.80 1.80 1ihuA1 ARG 206 HG2 -0.00 -0.01 -0.45 -0.04 1.67 1.17 1ihuA1 ARG 206 HG3 0.00 -0.06 -0.10 -0.04 1.67 1.47 1ihuA1 ARG 206 HD2 0.01 -0.04 -0.07 -0.04 3.22 3.08 1ihuA1 ARG 206 HD3 0.00 0.20 -0.07 -0.04 3.22 3.31 1ihuA1 LEU 207 H -0.02 0.28 0.03 -0.55 8.37 8.11 1ihuA1 LEU 207 HA -0.03 0.14 0.47 -0.75 4.35 4.17 1ihuA1 LEU 207 HB2 -0.03 -0.00 0.16 -0.04 1.64 1.72 1ihuA1 LEU 207 HB3 -0.06 -0.05 0.21 -0.04 1.64 1.70 1ihuA1 LEU 207 HG -0.05 0.02 -0.08 -0.04 1.64 1.49 1ihuA1 LEU 207 HD13 -0.08 -0.02 -0.10 -0.04 0.93 0.69 1ihuA1 LEU 207 HD23 -0.06 0.05 -0.13 -0.04 0.89 0.71 1ihuA1 GLN 208 H -0.02 0.55 0.06 -0.55 8.47 8.51 1ihuA1 GLN 208 HA -0.02 0.17 0.70 -0.75 4.36 4.45 1ihuA1 GLN 208 HB2 -0.01 0.06 -0.32 -0.04 2.15 1.84 1ihuA1 GLN 208 HB3 -0.01 -0.20 0.04 -0.04 2.02 1.82 1ihuA1 GLN 208 HG2 -0.01 0.10 0.06 -0.04 2.40 2.51 1ihuA1 GLN 208 HG3 -0.00 0.08 -0.03 -0.04 2.39 2.40 1ihuA1 GLN 208 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 1ihuA1 GLN 208 HE22 -0.01 0.14 0.00 -0.04 7.69 7.78 1ihuA1 LYS 209 H -0.02 0.25 0.08 -0.55 8.42 8.18 1ihuA1 LYS 209 HA -0.02 0.14 0.32 -0.75 4.32 4.01 1ihuA1 LYS 209 HB2 -0.02 0.07 0.13 -0.04 1.87 2.01 1ihuA1 LYS 209 HB3 -0.01 -0.05 0.06 -0.04 1.79 1.75 1ihuA1 LYS 209 HG2 -0.01 -0.03 -0.08 -0.04 1.46 1.30 1ihuA1 LYS 209 HG3 -0.01 0.09 0.05 -0.04 1.46 1.55 1ihuA1 LYS 209 HD2 -0.01 0.05 -0.00 -0.04 1.69 1.68 1ihuA1 LYS 209 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.57 1ihuA1 LYS 209 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.94 1ihuA1 LYS 209 HE3 -0.00 -0.04 -0.03 -0.04 2.99 2.88 1ihuA1 SER 210 H -0.01 0.06 -0.29 -0.55 8.46 7.68 1ihuA1 SER 210 HA -0.00 0.11 0.43 -0.75 4.49 4.27 1ihuA1 SER 210 HB2 -0.00 0.03 0.06 -0.04 3.95 4.00 1ihuA1 SER 210 HB3 -0.01 -0.02 0.08 -0.04 3.93 3.94 1ihuA1 THR 211 H -0.01 0.13 -0.02 -0.55 8.28 7.83 1ihuA1 THR 211 HA -0.00 0.00 0.43 -0.75 4.39 4.07 1ihuA1 THR 211 HB -0.01 0.15 0.21 -0.04 4.32 4.63 1ihuA1 THR 211 HG23 -0.00 -0.02 0.01 -0.04 1.22 1.16 1ihuA1 LEU 212 H -0.01 0.52 -0.09 -0.55 8.37 8.24 1ihuA1 LEU 212 HA -0.01 0.02 0.36 -0.75 4.35 3.97 1ihuA1 LEU 212 HB2 -0.01 0.09 0.07 -0.04 1.64 1.74 1ihuA1 LEU 212 HB3 -0.02 0.02 0.00 -0.04 1.64 1.60 1ihuA1 LEU 212 HG -0.03 0.09 -0.07 -0.04 1.64 1.60 1ihuA1 LEU 212 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.80 1ihuA1 LEU 212 HD23 -0.02 -0.03 0.02 -0.04 0.89 0.81 1ihuA1 GLN 213 H -0.00 0.43 -0.25 -0.55 8.47 8.10 1ihuA1 GLN 213 HA 0.00 0.02 0.48 -0.75 4.36 4.11 1ihuA1 GLN 213 HB2 0.00 0.16 0.22 -0.04 2.15 2.49 1ihuA1 GLN 213 HB3 0.01 -0.06 0.04 -0.04 2.02 1.96 1ihuA1 GLN 213 HG2 0.00 -0.05 0.08 -0.04 2.40 2.39 1ihuA1 GLN 213 HG3 -0.00 0.17 0.13 -0.04 2.39 2.65 1ihuA1 GLN 213 HE21 0.00 -0.07 -0.05 -0.04 6.97 6.81 1ihuA1 GLN 213 HE22 -0.00 0.09 -0.07 -0.04 7.69 7.66 1ihuA1 GLU 214 H 0.00 0.42 -0.07 -0.55 8.60 8.40 1ihuA1 GLU 214 HA 0.00 0.03 0.53 -0.75 4.29 4.10 1ihuA1 GLU 214 HB2 -0.00 0.01 0.16 -0.04 2.09 2.21 1ihuA1 GLU 214 HB3 0.00 0.08 0.17 -0.04 1.99 2.20 1ihuA1 GLU 214 HG2 -0.00 -0.06 0.03 -0.04 2.34 2.26 1ihuA1 GLU 214 HG3 0.00 -0.02 -0.03 -0.04 2.34 2.25 1ihuA1 VAL 215 H 0.01 0.62 -0.02 -0.55 8.24 8.30 1ihuA1 VAL 215 HA 0.02 -0.02 0.40 -0.75 4.13 3.78 1ihuA1 VAL 215 HB 0.00 0.11 0.09 -0.04 2.12 2.28 1ihuA1 VAL 215 HG13 0.01 0.01 -0.19 -0.04 0.97 0.76 1ihuA1 VAL 215 HG23 0.01 0.00 -0.01 -0.04 0.95 0.90 1ihuA1 ALA 216 H 0.02 0.50 -0.24 -0.55 8.40 8.13 1ihuA1 ALA 216 HA 0.06 0.07 0.32 -0.75 4.34 4.04 1ihuA1 ALA 216 HB3 0.02 0.03 0.09 -0.04 1.41 1.52 1ihuA1 ARG 217 H 0.02 0.44 -0.21 -0.55 8.46 8.16 1ihuA1 ARG 217 HA 0.01 0.03 0.43 -0.75 4.34 4.05 1ihuA1 ARG 217 HB2 0.01 0.12 0.21 -0.04 1.90 2.20 1ihuA1 ARG 217 HB3 0.01 0.09 0.16 -0.04 1.80 2.01 1ihuA1 ARG 217 HG2 -0.00 -0.04 -0.02 -0.04 1.67 1.57 1ihuA1 ARG 217 HG3 -0.00 -0.01 0.08 -0.04 1.67 1.70 1ihuA1 ARG 217 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 1ihuA1 ARG 217 HD3 0.01 0.01 0.03 -0.04 3.22 3.23 1ihuA1 THR 218 H 0.02 0.45 -0.20 -0.55 8.28 8.00 1ihuA1 THR 218 HA -0.00 -0.06 0.42 -0.75 4.39 3.99 1ihuA1 THR 218 HB 0.03 0.19 0.15 -0.04 4.32 4.65 1ihuA1 THR 218 HG23 0.02 -0.02 -0.14 -0.04 1.22 1.04 1ihuA1 HIS 219 H 0.11 0.46 -0.30 -0.55 8.41 8.14 1ihuA1 HIS 219 HA -0.02 0.05 0.41 -0.75 4.63 4.32 1ihuA1 HIS 219 HB2 -0.01 -0.02 0.03 -0.04 3.26 3.22 1ihuA1 HIS 219 HB3 -0.01 0.14 0.15 -0.04 3.20 3.43 1ihuA1 HIS 219 HD2 -0.02 -0.06 -0.10 -0.04 6.97 6.74 1ihuA1 HIS 219 HE1 -0.03 0.05 -0.03 -0.04 7.75 7.70 1ihuA1 LEU 220 H -0.05 0.41 -0.13 -0.55 8.37 8.05 1ihuA1 LEU 220 HA -0.36 0.07 0.42 -0.75 4.35 3.73 1ihuA1 LEU 220 HB2 -0.05 0.07 0.16 -0.04 1.64 1.78 1ihuA1 LEU 220 HB3 -0.08 -0.03 0.01 -0.04 1.64 1.49 1ihuA1 LEU 220 HG 0.00 0.12 0.06 -0.04 1.64 1.78 1ihuA1 LEU 220 HD13 -0.01 -0.03 -0.01 -0.04 0.93 0.84 1ihuA1 LEU 220 HD23 -0.08 0.00 0.01 -0.04 0.89 0.77 1ihuA1 GLU 221 H -0.06 0.45 -0.16 -0.55 8.60 8.28 1ihuA1 GLU 221 HA -0.06 0.06 0.41 -0.75 4.29 3.94 1ihuA1 GLU 221 HB2 -0.03 0.07 0.18 -0.04 2.09 2.27 1ihuA1 GLU 221 HB3 -0.03 -0.12 -0.02 -0.04 1.99 1.78 1ihuA1 GLU 221 HG2 -0.03 0.03 0.02 -0.04 2.34 2.32 1ihuA1 GLU 221 HG3 -0.03 0.08 0.04 -0.04 2.34 2.39 1ihuA1 LEU 222 H -0.06 0.54 -0.11 -0.55 8.37 8.20 1ihuA1 LEU 222 HA -0.06 -0.02 0.40 -0.75 4.35 3.91 1ihuA1 LEU 222 HB2 -0.03 0.13 0.13 -0.04 1.64 1.83 1ihuA1 LEU 222 HB3 -0.05 0.04 0.01 -0.04 1.64 1.60 1ihuA1 LEU 222 HG -0.03 0.05 0.09 -0.04 1.64 1.70 1ihuA1 LEU 222 HD13 -0.04 -0.00 -0.08 -0.04 0.93 0.77 1ihuA1 LEU 222 HD23 -0.07 -0.03 -0.14 -0.04 0.89 0.62 1ihuA1 ALA 223 H -0.17 0.55 -0.15 -0.55 8.40 8.09 1ihuA1 ALA 223 HA -0.06 0.12 0.16 -0.75 4.34 3.80 1ihuA1 ALA 223 HB3 -0.21 0.01 0.05 -0.04 1.41 1.21 1ihuA1 ALA 224 H -0.10 0.51 -0.23 -0.55 8.40 8.03 1ihuA1 ALA 224 HA -0.05 -0.01 0.34 -0.75 4.34 3.87 1ihuA1 ALA 224 HB3 -0.05 0.02 0.11 -0.04 1.41 1.44 1ihuA1 ILE 225 H -0.05 0.26 -0.54 -0.55 8.25 7.36 1ihuA1 ILE 225 HA -0.03 0.06 0.54 -0.75 4.18 4.00 1ihuA1 ILE 225 HB -0.05 0.11 0.07 -0.04 1.89 1.98 1ihuA1 ILE 225 HG12 -0.04 -0.03 -0.03 -0.04 1.49 1.35 1ihuA1 ILE 225 HG13 -0.04 0.07 -0.03 -0.04 1.21 1.17 1ihuA1 ILE 225 HG23 -0.04 -0.02 -0.10 -0.04 0.93 0.73 1ihuA1 ILE 225 HD13 -0.05 -0.04 -0.01 -0.04 0.88 0.73 1ihuA1 GLY 226 H -0.04 0.38 -0.29 -0.55 8.43 7.93 1ihuA1 GLY 226 HA2 -0.01 -0.00 0.28 -0.51 4.01 3.76 1ihuA1 GLY 226 HA3 -0.01 0.19 0.96 -0.51 4.01 4.63 1ihuA1 LEU 227 H -0.03 0.46 -0.00 -0.55 8.37 8.24 1ihuA1 LEU 227 HA -0.01 0.24 0.70 -0.75 4.35 4.53 1ihuA1 LEU 227 HB2 -0.04 -0.06 0.01 -0.04 1.64 1.50 1ihuA1 LEU 227 HB3 -0.03 -0.03 -0.06 -0.04 1.64 1.49 1ihuA1 LEU 227 HG -0.07 0.36 -0.26 -0.04 1.64 1.62 1ihuA1 LEU 227 HD13 -0.06 -0.04 -0.28 -0.04 0.93 0.51 1ihuA1 LEU 227 HD23 -0.16 -0.05 -0.12 -0.04 0.89 0.52 1ihuA1 LYS 228 H 0.02 0.43 0.04 -0.55 8.42 8.35 1ihuA1 LYS 228 HA 0.04 0.13 0.76 -0.75 4.32 4.49 1ihuA1 LYS 228 HB2 0.02 0.07 0.05 -0.04 1.87 1.98 1ihuA1 LYS 228 HB3 0.02 -0.04 0.15 -0.04 1.79 1.88 1ihuA1 LYS 228 HG2 -0.01 -0.05 -0.09 -0.04 1.46 1.28 1ihuA1 LYS 228 HG3 -0.00 -0.01 -0.34 -0.04 1.46 1.06 1ihuA1 LYS 228 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 1ihuA1 LYS 228 HD3 0.00 -0.06 -0.00 -0.04 1.68 1.58 1ihuA1 LYS 228 HE2 -0.01 0.05 -0.01 -0.04 2.99 2.98 1ihuA1 LYS 228 HE3 -0.00 -0.07 -0.01 -0.04 2.99 2.86 1ihuA1 ASN 229 H 0.05 0.16 -0.19 -0.55 8.53 8.00 1ihuA1 ASN 229 HA 0.08 0.15 0.84 -0.75 4.76 5.08 1ihuA1 ASN 229 HB2 0.08 -0.08 0.18 -0.04 2.88 3.02 1ihuA1 ASN 229 HB3 0.09 0.14 0.36 -0.04 2.79 3.33 1ihuA1 ASN 229 HD21 0.12 -0.01 0.04 -0.04 7.03 7.15 1ihuA1 ASN 229 HD22 0.10 0.39 0.18 -0.04 7.74 8.37 1ihuA1 GLN 230 H 0.04 0.33 -0.08 -0.55 8.47 8.21 1ihuA1 GLN 230 HA 0.16 0.39 1.18 -0.75 4.36 5.34 1ihuA1 GLN 230 HB2 0.07 -0.00 -0.03 -0.04 2.15 2.14 1ihuA1 GLN 230 HB3 0.05 -0.05 -0.11 -0.04 2.02 1.87 1ihuA1 GLN 230 HG2 0.07 -0.02 -0.15 -0.04 2.40 2.26 1ihuA1 GLN 230 HG3 0.08 -0.02 -0.50 -0.04 2.39 1.91 1ihuA1 GLN 230 HE21 0.01 -0.06 0.07 -0.04 6.97 6.94 1ihuA1 GLN 230 HE22 0.04 0.83 0.03 -0.04 7.69 8.55 1ihuA1 TYR 231 H 0.20 0.60 0.46 -0.55 8.29 9.00 1ihuA1 TYR 231 HA -0.01 0.24 0.95 -0.75 4.56 4.98 1ihuA1 TYR 231 HB2 -0.00 -0.03 0.04 -0.04 3.06 3.03 1ihuA1 TYR 231 HB3 0.05 -0.04 -0.07 -0.04 2.98 2.88 1ihuA1 TYR 231 HD2 0.07 -0.11 -0.34 -0.04 7.15 6.73 1ihuA1 TYR 231 HE2 0.04 0.00 -0.20 -0.04 6.85 6.65 1ihuA1 LEU 232 H 0.01 0.82 0.25 -0.55 8.37 8.91 1ihuA1 LEU 232 HA -0.01 0.20 1.03 -0.75 4.35 4.81 1ihuA1 LEU 232 HB2 -0.07 -0.02 -0.07 -0.04 1.64 1.44 1ihuA1 LEU 232 HB3 -0.04 0.11 0.02 -0.04 1.64 1.68 1ihuA1 LEU 232 HG -0.03 -0.06 -0.33 -0.04 1.64 1.18 1ihuA1 LEU 232 HD13 -0.03 0.02 -0.13 -0.04 0.93 0.75 1ihuA1 LEU 232 HD23 -0.05 -0.00 -0.11 -0.04 0.89 0.69 1ihuA1 VAL 233 H -0.03 0.74 0.29 -0.55 8.24 8.69 1ihuA1 VAL 233 HA -0.02 0.21 1.00 -0.75 4.13 4.56 1ihuA1 VAL 233 HB -0.12 -0.02 0.03 -0.04 2.12 1.97 1ihuA1 VAL 233 HG13 -0.11 -0.02 -0.29 -0.04 0.97 0.51 1ihuA1 VAL 233 HG23 -0.45 0.00 -0.24 -0.04 0.95 0.22 1ihuA1 ILE 234 H -0.03 0.76 0.29 -0.55 8.25 8.71 1ihuA1 ILE 234 HA -0.03 0.05 0.73 -0.75 4.18 4.18 1ihuA1 ILE 234 HB -0.05 0.01 0.17 -0.04 1.89 1.97 1ihuA1 ILE 234 HG12 -0.03 -0.06 -0.21 -0.04 1.49 1.15 1ihuA1 ILE 234 HG13 -0.03 0.05 -0.16 -0.04 1.21 1.03 1ihuA1 ILE 234 HG23 -0.04 -0.02 -0.24 -0.04 0.93 0.59 1ihuA1 ILE 234 HD13 -0.04 0.01 -0.11 -0.04 0.88 0.69 1ihuA1 ASN 235 H -0.02 0.75 0.40 -0.55 8.53 9.11 1ihuA1 ASN 235 HA -0.03 0.13 0.85 -0.75 4.76 4.96 1ihuA1 ASN 235 HB2 -0.03 -0.03 0.04 -0.04 2.88 2.82 1ihuA1 ASN 235 HB3 -0.01 0.08 0.11 -0.04 2.79 2.93 1ihuA1 ASN 235 HD21 -0.01 -0.11 0.05 -0.04 7.03 6.92 1ihuA1 ASN 235 HD22 -0.02 0.51 0.22 -0.04 7.74 8.42 1ihuA1 GLY 236 H 0.01 0.20 0.04 -0.55 8.43 8.14 1ihuA1 GLY 236 HA2 0.05 -0.01 0.19 -0.51 4.01 3.73 1ihuA1 GLY 236 HA3 0.03 -0.01 0.33 -0.51 4.01 3.85 1ihuA1 VAL 237 H 0.01 0.46 -0.29 -0.55 8.24 7.87 1ihuA1 VAL 237 HA 0.05 -0.03 0.38 -0.75 4.13 3.78 1ihuA1 VAL 237 HB -0.08 0.02 -0.17 -0.04 2.12 1.85 1ihuA1 VAL 237 HG13 0.09 -0.01 -0.23 -0.04 0.97 0.78 1ihuA1 VAL 237 HG23 -0.06 0.01 -0.15 -0.04 0.95 0.72 1ihuA1 LEU 238 H 0.14 0.09 0.14 -0.55 8.37 8.19 1ihuA1 LEU 238 HA 0.19 0.15 0.65 -0.75 4.35 4.59 1ihuA1 LEU 238 HB2 0.15 0.01 0.07 -0.04 1.64 1.83 1ihuA1 LEU 238 HB3 0.27 -0.05 0.11 -0.04 1.64 1.94 1ihuA1 LEU 238 HG 0.23 0.11 -0.27 -0.04 1.64 1.67 1ihuA1 LEU 238 HD13 0.10 -0.00 -0.01 -0.04 0.93 0.98 1ihuA1 LEU 238 HD23 0.19 -0.04 0.00 -0.04 0.89 1.01 1ihuA1 PRO 239 HA 0.31 0.08 0.51 -0.51 4.44 4.83 1ihuA1 PRO 239 HB2 -0.23 -0.06 0.07 -0.04 2.28 2.01 1ihuA1 PRO 239 HB3 -0.69 0.12 0.11 -0.04 2.02 1.53 1ihuA1 PRO 239 HG2 -0.04 -0.15 0.16 -0.04 2.03 1.96 1ihuA1 PRO 239 HG3 -0.13 0.12 0.12 -0.04 2.03 2.11 1ihuA1 PRO 239 HD2 0.11 0.02 0.26 -0.04 3.68 4.03 1ihuA1 PRO 239 HD3 0.19 0.27 0.29 -0.04 3.65 4.35 1ihuA1 LYS 240 H 0.33 0.21 0.19 -0.55 8.42 8.59 1ihuA1 LYS 240 HA -1.45 0.07 0.33 -0.75 4.32 2.52 1ihuA1 LYS 240 HB2 0.08 0.07 0.14 -0.04 1.87 2.12 1ihuA1 LYS 240 HB3 -0.07 -0.03 0.12 -0.04 1.79 1.77 1ihuA1 LYS 240 HG2 -0.57 0.00 -0.40 -0.04 1.46 0.45 1ihuA1 LYS 240 HG3 -1.29 0.02 -0.02 -0.04 1.46 0.12 1ihuA1 LYS 240 HD2 -0.06 0.03 -0.01 -0.04 1.69 1.61 1ihuA1 LYS 240 HD3 -0.11 -0.02 -0.04 -0.04 1.68 1.47 1ihuA1 LYS 240 HE2 -0.22 -0.01 -0.10 -0.04 2.99 2.62 1ihuA1 LYS 240 HE3 -0.23 0.01 -0.05 -0.04 2.99 2.67 1ihuA1 THR 241 H -0.15 0.08 -0.27 -0.55 8.28 7.40 1ihuA1 THR 241 HA -0.17 0.06 0.31 -0.75 4.39 3.82 1ihuA1 THR 241 HB -0.11 0.03 0.08 -0.04 4.32 4.28 1ihuA1 THR 241 HG23 -0.13 -0.04 -0.01 -0.04 1.22 1.01 1ihuA1 GLU 242 H -0.10 0.30 -0.20 -0.55 8.60 8.06 1ihuA1 GLU 242 HA -0.06 0.03 0.40 -0.75 4.29 3.91 1ihuA1 GLU 242 HB2 -0.02 0.14 0.13 -0.04 2.09 2.29 1ihuA1 GLU 242 HB3 0.01 -0.01 -0.10 -0.04 1.99 1.85 1ihuA1 GLU 242 HG2 0.01 -0.03 0.04 -0.04 2.34 2.32 1ihuA1 GLU 242 HG3 -0.01 -0.10 0.10 -0.04 2.34 2.29 1ihuA1 ALA 243 H -0.26 0.67 -0.38 -0.55 8.40 7.89 1ihuA1 ALA 243 HA -0.04 -0.11 0.13 -0.75 4.34 3.56 1ihuA1 ALA 243 HB3 -0.35 0.00 0.09 -0.04 1.41 1.12 1ihuA1 ALA 244 H -0.12 0.31 -0.79 -0.55 8.40 7.26 1ihuA1 ALA 244 HA -0.10 0.04 0.83 -0.75 4.34 4.37 1ihuA1 ALA 244 HB3 -0.10 0.00 0.06 -0.04 1.41 1.34 1ihuA1 ASN 245 H -0.04 0.12 0.13 -0.55 8.53 8.19 1ihuA1 ASN 245 HA -0.02 -0.02 0.34 -0.75 4.76 4.30 1ihuA1 ASN 245 HB2 -0.03 -0.03 -0.14 -0.04 2.88 2.64 1ihuA1 ASN 245 HB3 -0.03 0.20 0.18 -0.04 2.79 3.10 1ihuA1 ASN 245 HD21 -0.01 -0.00 0.01 -0.04 7.03 6.99 1ihuA1 ASN 245 HD22 -0.01 -0.02 0.14 -0.04 7.74 7.81 1ihuA1 ASP 246 H -0.01 0.17 -0.15 -0.55 8.40 7.86 1ihuA1 ASP 246 HA 0.00 0.02 0.40 -0.75 4.63 4.31 1ihuA1 ASP 246 HB2 -0.00 0.43 0.06 -0.04 2.71 3.16 1ihuA1 ASP 246 HB3 0.00 0.07 -0.12 -0.04 2.70 2.60 1ihuA1 THR 247 H 0.01 0.23 0.14 -0.55 8.28 8.12 1ihuA1 THR 247 HA 0.03 0.13 0.44 -0.75 4.39 4.23 1ihuA1 THR 247 HB 0.02 0.04 0.14 -0.04 4.32 4.48 1ihuA1 THR 247 HG23 0.03 0.02 -0.03 -0.04 1.22 1.20 1ihuA1 LEU 248 H 0.03 0.12 -0.00 -0.55 8.37 7.97 1ihuA1 LEU 248 HA 0.04 0.16 0.47 -0.75 4.35 4.27 1ihuA1 LEU 248 HB2 0.03 0.18 0.12 -0.04 1.64 1.93 1ihuA1 LEU 248 HB3 0.03 -0.12 0.13 -0.04 1.64 1.63 1ihuA1 LEU 248 HG 0.04 -0.08 -0.23 -0.04 1.64 1.33 1ihuA1 LEU 248 HD13 0.03 0.00 -0.15 -0.04 0.93 0.78 1ihuA1 LEU 248 HD23 0.03 0.02 -0.11 -0.04 0.89 0.79 1ihuA1 ALA 249 H 0.04 0.08 -0.09 -0.55 8.40 7.89 1ihuA1 ALA 249 HA 0.08 0.02 0.31 -0.75 4.34 4.00 1ihuA1 ALA 249 HB3 0.03 0.03 -0.05 -0.04 1.41 1.38 1ihuA1 ALA 250 H 0.06 0.23 -0.65 -0.55 8.40 7.49 1ihuA1 ALA 250 HA 0.15 0.09 0.59 -0.75 4.34 4.42 1ihuA1 ALA 250 HB3 0.06 0.05 0.12 -0.04 1.41 1.60 1ihuA1 ALA 251 H 0.08 0.52 0.03 -0.55 8.40 8.49 1ihuA1 ALA 251 HA 0.08 0.04 0.47 -0.75 4.34 4.18 1ihuA1 ALA 251 HB3 0.05 0.01 0.17 -0.04 1.41 1.60 1ihuA1 ILE 252 H 0.10 0.76 -0.09 -0.55 8.25 8.47 1ihuA1 ILE 252 HA 0.05 -0.02 0.57 -0.75 4.18 4.03 1ihuA1 ILE 252 HB 0.11 0.04 0.10 -0.04 1.89 2.10 1ihuA1 ILE 252 HG12 0.04 -0.07 0.02 -0.04 1.49 1.44 1ihuA1 ILE 252 HG13 0.06 0.13 -0.02 -0.04 1.21 1.34 1ihuA1 ILE 252 HG23 0.07 0.00 -0.12 -0.04 0.93 0.84 1ihuA1 ILE 252 HD13 0.05 -0.01 -0.11 -0.04 0.88 0.77 1ihuA1 TRP 253 H 0.28 0.60 -0.05 -0.55 7.97 8.26 1ihuA1 TRP 253 HA 0.03 -0.03 0.37 -0.75 4.62 4.24 1ihuA1 TRP 253 HB2 0.02 0.09 0.16 -0.04 3.23 3.46 1ihuA1 TRP 253 HB3 0.02 0.09 0.19 -0.04 3.23 3.49 1ihuA1 TRP 253 HD1 0.05 0.21 -0.17 -0.04 7.22 7.27 1ihuA1 TRP 253 HE1 0.07 -0.10 0.10 -0.04 10.20 10.23 1ihuA1 TRP 253 HE3 0.02 0.08 -0.14 -0.04 7.59 7.51 1ihuA1 TRP 253 HZ2 0.04 -0.00 0.02 -0.04 7.44 7.46 1ihuA1 TRP 253 HZ3 0.02 0.01 -0.03 -0.04 7.13 7.09 1ihuA1 TRP 253 HH2 0.02 0.02 -0.01 -0.04 7.19 7.18 1ihuA1 GLU 254 H 0.22 0.51 -0.47 -0.55 8.60 8.31 1ihuA1 GLU 254 HA -0.15 0.02 0.47 -0.75 4.29 3.88 1ihuA1 GLU 254 HB2 0.21 0.12 0.14 -0.04 2.09 2.52 1ihuA1 GLU 254 HB3 0.08 0.07 0.16 -0.04 1.99 2.26 1ihuA1 GLU 254 HG2 0.01 -0.05 -0.09 -0.04 2.34 2.17 1ihuA1 GLU 254 HG3 0.07 -0.02 0.06 -0.04 2.34 2.40 1ihuA1 ARG 255 H -0.01 0.42 -0.10 -0.55 8.46 8.22 1ihuA1 ARG 255 HA -0.05 0.01 0.51 -0.75 4.34 4.06 1ihuA1 ARG 255 HB2 -0.00 0.02 0.29 -0.04 1.90 2.17 1ihuA1 ARG 255 HB3 -0.01 0.08 0.31 -0.04 1.80 2.14 1ihuA1 ARG 255 HG2 -0.03 -0.00 -0.11 -0.04 1.67 1.49 1ihuA1 ARG 255 HG3 -0.02 -0.04 0.09 -0.04 1.67 1.66 1ihuA1 ARG 255 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.14 1ihuA1 ARG 255 HD3 0.00 -0.14 0.13 -0.04 3.22 3.17 1ihuA1 GLU 256 H -0.11 0.60 0.01 -0.55 8.60 8.55 1ihuA1 GLU 256 HA -0.09 0.11 0.47 -0.75 4.29 4.03 1ihuA1 GLU 256 HB2 -0.21 0.08 0.12 -0.04 2.09 2.03 1ihuA1 GLU 256 HB3 -0.10 -0.07 0.08 -0.04 1.99 1.87 1ihuA1 GLU 256 HG2 -0.03 0.11 0.11 -0.04 2.34 2.48 1ihuA1 GLU 256 HG3 -0.03 0.19 0.03 -0.04 2.34 2.48 1ihuA1 GLN 257 H -0.43 0.52 -0.13 -0.55 8.47 7.87 1ihuA1 GLN 257 HA -0.34 0.00 0.35 -0.75 4.36 3.62 1ihuA1 GLN 257 HB2 -0.96 0.36 0.27 -0.04 2.15 1.78 1ihuA1 GLN 257 HB3 -0.44 0.02 0.03 -0.04 2.02 1.59 1ihuA1 GLN 257 HG2 -1.38 -0.01 0.03 -0.04 2.40 0.99 1ihuA1 GLN 257 HG3 -0.39 -0.01 0.01 -0.04 2.39 1.96 1ihuA1 GLN 257 HE21 -0.09 0.00 -0.01 -0.04 6.97 6.83 1ihuA1 GLN 257 HE22 -0.14 0.02 0.00 -0.04 7.69 7.53 1ihuA1 GLU 258 H -0.18 0.47 -0.22 -0.55 8.60 8.12 1ihuA1 GLU 258 HA -0.09 0.03 0.35 -0.75 4.29 3.83 1ihuA1 GLU 258 HB2 -0.07 0.07 0.15 -0.04 2.09 2.19 1ihuA1 GLU 258 HB3 -0.07 0.06 0.13 -0.04 1.99 2.08 1ihuA1 GLU 258 HG2 -0.04 0.01 -0.18 -0.04 2.34 2.09 1ihuA1 GLU 258 HG3 -0.04 -0.01 0.01 -0.04 2.34 2.27 1ihuA1 ALA 259 H -0.09 0.38 -0.24 -0.55 8.40 7.91 1ihuA1 ALA 259 HA -0.05 0.04 0.27 -0.75 4.34 3.85 1ihuA1 ALA 259 HB3 -0.05 -0.01 -0.04 -0.04 1.41 1.26 1ihuA1 LEU 260 H -0.11 0.75 -0.12 -0.55 8.37 8.34 1ihuA1 LEU 260 HA -0.06 -0.02 0.37 -0.75 4.35 3.88 1ihuA1 LEU 260 HB2 -0.10 -0.07 -0.01 -0.04 1.64 1.41 1ihuA1 LEU 260 HB3 -0.13 0.09 0.11 -0.04 1.64 1.68 1ihuA1 LEU 260 HG -0.07 -0.06 -0.06 -0.04 1.64 1.41 1ihuA1 LEU 260 HD13 -0.05 0.01 -0.27 -0.04 0.93 0.58 1ihuA1 LEU 260 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.77 1ihuA1 ALA 261 H -0.08 0.60 -0.20 -0.55 8.40 8.17 1ihuA1 ALA 261 HA -0.04 0.08 0.59 -0.75 4.34 4.22 1ihuA1 ALA 261 HB3 -0.05 -0.02 0.10 -0.04 1.41 1.39 1ihuA1 ASN 262 H -0.05 0.22 -0.62 -0.55 8.53 7.53 1ihuA1 ASN 262 HA -0.03 0.15 0.80 -0.75 4.76 4.93 1ihuA1 ASN 262 HB2 -0.03 -0.01 0.03 -0.04 2.88 2.82 1ihuA1 ASN 262 HB3 -0.02 -0.11 0.13 -0.04 2.79 2.74 1ihuA1 ASN 262 HD21 -0.02 -0.08 -0.06 -0.04 7.03 6.83 1ihuA1 ASN 262 HD22 -0.02 0.02 0.05 -0.04 7.74 7.75 1ihuA1 LEU 263 H -0.03 0.18 -0.25 -0.55 8.37 7.73 1ihuA1 LEU 263 HA -0.03 0.02 0.35 -0.75 4.35 3.95 1ihuA1 LEU 263 HB2 -0.03 -0.02 -0.09 -0.04 1.64 1.45 1ihuA1 LEU 263 HB3 -0.03 -0.05 -0.06 -0.04 1.64 1.46 1ihuA1 LEU 263 HG -0.04 0.26 0.05 -0.04 1.64 1.88 1ihuA1 LEU 263 HD13 -0.04 -0.01 -0.05 -0.04 0.93 0.78 1ihuA1 LEU 263 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.79 1ihuA1 PRO 264 HA -0.01 0.05 0.48 -0.51 4.44 4.45 1ihuA1 PRO 264 HB2 -0.00 -0.08 0.03 -0.04 2.28 2.18 1ihuA1 PRO 264 HB3 -0.01 0.04 0.09 -0.04 2.02 2.11 1ihuA1 PRO 264 HG2 -0.01 -0.02 0.06 -0.04 2.03 2.01 1ihuA1 PRO 264 HG3 -0.01 0.05 -0.18 -0.04 2.03 1.85 1ihuA1 PRO 264 HD2 -0.02 0.10 0.16 -0.04 3.68 3.88 1ihuA1 PRO 264 HD3 -0.02 0.13 0.12 -0.04 3.65 3.84 1ihuA1 ALA 265 H -0.01 0.14 0.18 -0.55 8.40 8.17 1ihuA1 ALA 265 HA -0.01 0.14 0.35 -0.75 4.34 4.06 1ihuA1 ALA 265 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 1ihuA1 ASP 266 H 0.01 0.02 -0.32 -0.55 8.40 7.57 1ihuA1 ASP 266 HA 0.04 0.10 0.37 -0.75 4.63 4.39 1ihuA1 ASP 266 HB2 0.06 -0.05 -0.01 -0.04 2.71 2.67 1ihuA1 ASP 266 HB3 0.17 0.08 0.03 -0.04 2.70 2.94 1ihuA1 LEU 267 H -0.02 0.56 -0.25 -0.55 8.37 8.10 1ihuA1 LEU 267 HA -0.21 0.18 0.74 -0.75 4.35 4.31 1ihuA1 LEU 267 HB2 -0.05 0.09 -0.06 -0.04 1.64 1.57 1ihuA1 LEU 267 HB3 -0.09 0.01 0.01 -0.04 1.64 1.53 1ihuA1 LEU 267 HG -0.02 -0.12 -0.09 -0.04 1.64 1.38 1ihuA1 LEU 267 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.78 1ihuA1 LEU 267 HD23 -0.10 0.03 -0.21 -0.04 0.89 0.57 1ihuA1 ALA 268 H -0.04 0.28 -0.29 -0.55 8.40 7.81 1ihuA1 ALA 268 HA -0.04 0.05 0.30 -0.75 4.34 3.89 1ihuA1 ALA 268 HB3 -0.03 0.02 0.03 -0.04 1.41 1.39 1ihuA1 GLY 269 H -0.05 0.12 -0.30 -0.55 8.43 7.66 1ihuA1 GLY 269 HA2 -0.05 0.08 0.47 -0.51 4.01 4.00 1ihuA1 GLY 269 HA3 -0.04 -0.04 0.25 -0.51 4.01 3.67 1ihuA1 LEU 270 H -0.12 0.30 -0.47 -0.55 8.37 7.53 1ihuA1 LEU 270 HA -0.17 0.17 0.61 -0.75 4.35 4.21 1ihuA1 LEU 270 HB2 -0.16 0.07 0.03 -0.04 1.64 1.54 1ihuA1 LEU 270 HB3 -0.18 0.03 -0.05 -0.04 1.64 1.40 1ihuA1 LEU 270 HG -0.28 0.09 -0.05 -0.04 1.64 1.36 1ihuA1 LEU 270 HD13 -0.40 -0.07 -0.02 -0.04 0.93 0.40 1ihuA1 LEU 270 HD23 -0.42 -0.04 -0.14 -0.04 0.89 0.25 1ihuA1 PRO 271 HA -0.07 0.03 0.53 -0.51 4.44 4.42 1ihuA1 PRO 271 HB2 -0.04 -0.06 0.01 -0.04 2.28 2.14 1ihuA1 PRO 271 HB3 -0.15 0.04 0.13 -0.04 2.02 1.99 1ihuA1 PRO 271 HG2 -0.91 -0.10 0.25 -0.04 2.03 1.23 1ihuA1 PRO 271 HG3 -1.08 0.08 0.10 -0.04 2.03 1.09 1ihuA1 PRO 271 HD2 -0.35 0.23 0.37 -0.04 3.68 3.89 1ihuA1 PRO 271 HD3 -0.27 0.15 0.25 -0.04 3.65 3.75 1ihuA1 THR 272 H -0.01 0.16 0.28 -0.55 8.28 8.16 1ihuA1 THR 272 HA 0.02 0.44 1.15 -0.75 4.39 5.25 1ihuA1 THR 272 HB -0.01 -0.05 0.13 -0.04 4.32 4.34 1ihuA1 THR 272 HG23 -0.02 -0.04 -0.16 -0.04 1.22 0.96 1ihuA1 ASP 273 H 0.06 0.56 0.44 -0.55 8.40 8.92 1ihuA1 ASP 273 HA 0.05 0.18 0.91 -0.75 4.63 5.02 1ihuA1 ASP 273 HB2 0.20 -0.02 0.05 -0.04 2.71 2.90 1ihuA1 ASP 273 HB3 0.15 0.11 0.05 -0.04 2.70 2.97 1ihuA1 THR 274 H -0.04 0.26 0.20 -0.55 8.28 8.15 1ihuA1 THR 274 HA -0.07 0.27 1.10 -0.75 4.39 4.93 1ihuA1 THR 274 HB -0.22 -0.02 -0.03 -0.04 4.32 4.01 1ihuA1 THR 274 HG23 -0.07 -0.02 -0.16 -0.04 1.22 0.93 1ihuA1 LEU 275 H -0.10 0.68 0.35 -0.55 8.37 8.76 1ihuA1 LEU 275 HA -0.10 0.29 0.91 -0.75 4.35 4.70 1ihuA1 LEU 275 HB2 -0.02 -0.22 0.16 -0.04 1.64 1.52 1ihuA1 LEU 275 HB3 0.02 0.16 0.09 -0.04 1.64 1.87 1ihuA1 LEU 275 HG 0.01 -0.08 -0.30 -0.04 1.64 1.23 1ihuA1 LEU 275 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.76 1ihuA1 LEU 275 HD23 0.11 0.13 -0.09 -0.04 0.89 1.00 1ihuA1 PHE 276 H 0.03 0.30 0.09 -0.55 8.34 8.21 1ihuA1 PHE 276 HA 0.05 0.09 0.48 -0.75 4.62 4.49 1ihuA1 PHE 276 HB2 0.04 0.06 0.00 -0.04 3.15 3.21 1ihuA1 PHE 276 HB3 0.04 0.05 0.01 -0.04 3.06 3.12 1ihuA1 PHE 276 HD2 0.06 0.14 -0.21 -0.04 7.28 7.23 1ihuA1 PHE 276 HE2 0.08 0.04 -0.24 -0.04 7.38 7.22 1ihuA1 PHE 276 HZ 0.07 0.00 -0.03 -0.04 7.32 7.32 1ihuA1 LEU 277 H 0.24 0.65 0.09 -0.55 8.37 8.80 1ihuA1 LEU 277 HA 0.08 -0.06 0.47 -0.75 4.35 4.10 1ihuA1 LEU 277 HB2 0.09 0.23 -0.18 -0.04 1.64 1.75 1ihuA1 LEU 277 HB3 0.12 -0.04 0.01 -0.04 1.64 1.68 1ihuA1 LEU 277 HG 0.05 0.08 -0.31 -0.04 1.64 1.42 1ihuA1 LEU 277 HD13 0.04 -0.01 0.01 -0.04 0.93 0.94 1ihuA1 LEU 277 HD23 0.06 -0.03 -0.11 -0.04 0.89 0.77 1ihuA1 GLN 278 H 0.05 0.08 0.17 -0.55 8.47 8.22 1ihuA1 GLN 278 HA 0.05 0.22 0.81 -0.75 4.36 4.69 1ihuA1 GLN 278 HB2 0.02 -0.03 0.06 -0.04 2.15 2.16 1ihuA1 GLN 278 HB3 0.03 -0.02 0.08 -0.04 2.02 2.06 1ihuA1 GLN 278 HG2 0.05 0.02 0.03 -0.04 2.40 2.47 1ihuA1 GLN 278 HG3 0.03 -0.03 0.02 -0.04 2.39 2.36 1ihuA1 GLN 278 HE21 0.13 -0.00 -0.13 -0.04 6.97 6.93 1ihuA1 GLN 278 HE22 0.12 0.48 -0.25 -0.04 7.69 8.00 1ihuA1 PRO 279 HA 0.02 0.08 0.39 -0.51 4.44 4.42 1ihuA1 PRO 279 HB2 0.01 0.04 0.01 -0.04 2.28 2.29 1ihuA1 PRO 279 HB3 0.01 -0.02 0.11 -0.04 2.02 2.08 1ihuA1 PRO 279 HG2 0.01 0.01 0.04 -0.04 2.03 2.05 1ihuA1 PRO 279 HG3 0.00 0.04 0.06 -0.04 2.03 2.10 1ihuA1 PRO 279 HD2 0.02 0.11 0.23 -0.04 3.68 4.00 1ihuA1 PRO 279 HD3 0.01 0.16 0.19 -0.04 3.65 3.97 1ihuA1 VAL 280 H 0.01 0.13 -0.29 -0.55 8.24 7.54 1ihuA1 VAL 280 HA 0.01 0.25 0.91 -0.75 4.13 4.54 1ihuA1 VAL 280 HB -0.00 -0.07 -0.09 -0.04 2.12 1.92 1ihuA1 VAL 280 HG13 -0.00 0.04 -0.15 -0.04 0.97 0.82 1ihuA1 VAL 280 HG23 0.00 0.01 -0.24 -0.04 0.95 0.68 1ihuA1 ASN 281 H 0.00 0.19 0.08 -0.55 8.53 8.25 1ihuA1 ASN 281 HA -0.00 0.01 0.46 -0.75 4.76 4.47 1ihuA1 ASN 281 HB2 -0.01 0.02 0.16 -0.04 2.88 3.02 1ihuA1 ASN 281 HB3 -0.01 -0.00 0.02 -0.04 2.79 2.75 1ihuA1 ASN 281 HD21 0.01 0.04 0.06 -0.04 7.03 7.10 1ihuA1 ASN 281 HD22 0.00 0.00 0.08 -0.04 7.74 7.78 1ihuA1 MET 282 H -0.02 0.12 0.21 -0.55 8.47 8.24 1ihuA1 MET 282 HA -0.03 -0.04 0.29 -0.75 4.52 3.99 1ihuA1 MET 282 HB2 -0.05 -0.05 0.10 -0.04 2.15 2.11 1ihuA1 MET 282 HB3 -0.05 -0.05 -0.15 -0.04 2.03 1.74 1ihuA1 MET 282 HG2 -0.01 0.11 -0.13 -0.04 2.63 2.56 1ihuA1 MET 282 HG3 -0.01 0.05 -0.06 -0.04 2.56 2.50 1ihuA1 MET 282 HE3 -0.02 -0.01 0.03 -0.04 2.10 2.06 1ihuA1 VAL 283 H -0.04 0.06 0.19 -0.55 8.24 7.90 1ihuA1 VAL 283 HA -0.08 0.19 0.97 -0.75 4.13 4.45 1ihuA1 VAL 283 HB -0.03 0.07 -0.03 -0.04 2.12 2.08 1ihuA1 VAL 283 HG13 -0.02 -0.00 -0.01 -0.04 0.97 0.89 1ihuA1 VAL 283 HG23 -0.03 -0.01 0.11 -0.04 0.95 0.98 1ihuA1 GLY 284 H -0.06 0.04 0.10 -0.55 8.43 7.96 1ihuA1 GLY 284 HA2 -0.08 0.47 0.71 -0.51 4.01 4.60 1ihuA1 GLY 284 HA3 -0.03 -0.01 0.34 -0.51 4.01 3.80 1ihuA1 VAL 285 H 0.01 0.28 0.16 -0.55 8.24 8.14 1ihuA1 VAL 285 HA 0.01 0.10 0.39 -0.75 4.13 3.87 1ihuA1 VAL 285 HB 0.05 -0.03 0.14 -0.04 2.12 2.23 1ihuA1 VAL 285 HG13 0.07 0.03 -0.08 -0.04 0.97 0.94 1ihuA1 VAL 285 HG23 0.16 0.06 0.05 -0.04 0.95 1.17 1ihuA1 SER 286 H 0.01 0.12 -0.05 -0.55 8.46 7.99 1ihuA1 SER 286 HA 0.01 0.15 0.40 -0.75 4.49 4.30 1ihuA1 SER 286 HB2 0.00 -0.06 0.04 -0.04 3.95 3.89 1ihuA1 SER 286 HB3 0.01 0.07 -0.00 -0.04 3.93 3.96 1ihuA1 ALA 287 H -0.01 0.01 -0.32 -0.55 8.40 7.53 1ihuA1 ALA 287 HA 0.00 0.11 0.38 -0.75 4.34 4.08 1ihuA1 ALA 287 HB3 -0.02 -0.01 0.09 -0.04 1.41 1.44 1ihuA1 LEU 288 H -0.03 0.64 -0.05 -0.55 8.37 8.38 1ihuA1 LEU 288 HA -0.03 -0.02 0.37 -0.75 4.35 3.92 1ihuA1 LEU 288 HB2 -0.03 0.08 0.15 -0.04 1.64 1.80 1ihuA1 LEU 288 HB3 -0.02 -0.02 -0.09 -0.04 1.64 1.46 1ihuA1 LEU 288 HG -0.12 0.04 -0.07 -0.04 1.64 1.45 1ihuA1 LEU 288 HD13 -0.26 -0.02 -0.25 -0.04 0.93 0.35 1ihuA1 LEU 288 HD23 -0.09 0.00 -0.01 -0.04 0.89 0.76 1ihuA1 SER 289 H 0.01 0.74 -0.05 -0.55 8.46 8.62 1ihuA1 SER 289 HA 0.03 0.04 0.39 -0.75 4.49 4.20 1ihuA1 SER 289 HB2 0.02 0.04 0.10 -0.04 3.95 4.06 1ihuA1 SER 289 HB3 0.02 -0.01 0.06 -0.04 3.93 3.96 1ihuA1 ARG 290 H 0.02 0.39 -0.43 -0.55 8.46 7.88 1ihuA1 ARG 290 HA 0.03 0.01 0.41 -0.75 4.34 4.04 1ihuA1 ARG 290 HB2 0.02 0.11 0.16 -0.04 1.90 2.15 1ihuA1 ARG 290 HB3 0.02 0.14 0.12 -0.04 1.80 2.05 1ihuA1 ARG 290 HG2 0.04 -0.01 0.05 -0.04 1.67 1.70 1ihuA1 ARG 290 HG3 0.02 -0.02 0.09 -0.04 1.67 1.73 1ihuA1 ARG 290 HD2 0.02 -0.04 0.01 -0.04 3.22 3.17 1ihuA1 ARG 290 HD3 0.01 -0.04 0.02 -0.04 3.22 3.17 1ihuA1 LEU 291 H 0.03 0.48 -0.45 -0.55 8.37 7.88 1ihuA1 LEU 291 HA 0.06 0.02 0.45 -0.75 4.35 4.13 1ihuA1 LEU 291 HB2 0.02 0.10 0.21 -0.04 1.64 1.93 1ihuA1 LEU 291 HB3 0.04 0.03 0.04 -0.04 1.64 1.71 1ihuA1 LEU 291 HG 0.02 -0.07 0.05 -0.04 1.64 1.59 1ihuA1 LEU 291 HD13 -0.01 -0.03 -0.11 -0.04 0.93 0.73 1ihuA1 LEU 291 HD23 0.04 -0.00 0.01 -0.04 0.89 0.89 1ihuA1 LEU 292 H 0.05 0.36 -0.22 -0.55 8.37 8.01 1ihuA1 LEU 292 HA 0.09 0.09 0.53 -0.75 4.35 4.30 1ihuA1 LEU 292 HB2 0.04 0.09 0.03 -0.04 1.64 1.76 1ihuA1 LEU 292 HB3 0.04 -0.00 0.11 -0.04 1.64 1.75 1ihuA1 LEU 292 HG 0.04 0.03 -0.07 -0.04 1.64 1.60 1ihuA1 LEU 292 HD13 0.17 -0.02 -0.17 -0.04 0.93 0.87 1ihuA1 LEU 292 HD23 0.05 -0.05 -0.01 -0.04 0.89 0.84 1ihuA1 SER 293 H 0.08 0.27 -0.61 -0.55 8.46 7.64 1ihuA1 SER 293 HA 0.07 -0.02 0.46 -0.75 4.49 4.25 1ihuA1 SER 293 HB2 0.09 -0.03 0.12 -0.04 3.95 4.10 1ihuA1 SER 293 HB3 0.07 -0.00 0.17 -0.04 3.93 4.12 1ihuA1 THR 294 H 0.08 0.11 0.21 -0.55 8.28 8.14 1ihuA1 THR 294 HA 0.11 0.19 0.62 -0.75 4.39 4.56 1ihuA1 THR 294 HB 0.08 -0.04 0.18 -0.04 4.32 4.50 1ihuA1 THR 294 HG23 0.04 0.03 0.07 -0.04 1.22 1.32 1ihuA1 GLN 295 H 0.15 0.15 -0.24 -0.55 8.47 7.99 1ihuA1 GLN 295 HA 0.19 0.15 0.68 -0.75 4.36 4.63 1ihuA1 GLN 295 HB2 0.05 -0.04 0.01 -0.04 2.15 2.12 1ihuA1 GLN 295 HB3 0.02 0.03 0.01 -0.04 2.02 2.04 1ihuA1 GLN 295 HG2 0.10 0.11 -0.03 -0.04 2.40 2.54 1ihuA1 GLN 295 HG3 0.08 -0.10 -0.49 -0.04 2.39 1.85 1ihuA1 GLN 295 HE21 0.03 -0.03 -0.01 -0.04 6.97 6.92 1ihuA1 GLN 295 HE22 0.05 0.02 -0.00 -0.04 7.69 7.72 1ihuA1 PRO 296 HA -0.18 0.16 0.20 -0.51 4.44 4.11 1ihuA1 PRO 296 HB2 -0.23 0.00 0.08 -0.04 2.28 2.09 1ihuA1 PRO 296 HB3 -0.32 0.03 0.09 -0.04 2.02 1.78 1ihuA1 PRO 296 HG2 -0.61 -0.08 0.07 -0.04 2.03 1.37 1ihuA1 PRO 296 HG3 -1.78 0.08 0.03 -0.04 2.03 0.31 1ihuA1 PRO 296 HD2 -0.20 0.09 0.14 -0.04 3.68 3.67 1ihuA1 PRO 296 HD3 -0.35 0.20 0.13 -0.04 3.65 3.60 1ihuA1 GLN 308 HA 0.01 -0.07 0.18 -0.75 4.36 3.72 1ihuA1 GLN 308 HB2 0.01 0.02 0.18 -0.04 2.15 2.32 1ihuA1 GLN 308 HB3 0.01 -0.03 0.09 -0.04 2.02 2.05 1ihuA1 GLN 308 HG2 0.01 -0.01 0.06 -0.04 2.40 2.42 1ihuA1 GLN 308 HG3 0.01 -0.02 0.06 -0.04 2.39 2.39 1ihuA1 GLN 308 HE21 0.00 -0.01 0.02 -0.04 6.97 6.94 1ihuA1 GLN 308 HE22 0.00 -0.01 0.03 -0.04 7.69 7.68 1ihuA1 ARG 309 H 0.01 0.15 0.13 -0.55 8.46 8.20 1ihuA1 ARG 309 HA 0.01 0.13 0.76 -0.75 4.34 4.49 1ihuA1 ARG 309 HB2 0.01 -0.09 -0.04 -0.04 1.90 1.73 1ihuA1 ARG 309 HB3 0.01 0.08 0.04 -0.04 1.80 1.89 1ihuA1 ARG 309 HG2 0.02 0.47 0.17 -0.04 1.67 2.28 1ihuA1 ARG 309 HG3 0.01 -0.06 -0.49 -0.04 1.67 1.09 1ihuA1 ARG 309 HD2 0.02 -0.11 -0.05 -0.04 3.22 3.04 1ihuA1 ARG 309 HD3 0.02 -0.04 0.02 -0.04 3.22 3.17 1ihuA1 PRO 310 HA 0.00 0.09 0.59 -0.51 4.44 4.62 1ihuA1 PRO 310 HB2 0.01 0.03 -0.08 -0.04 2.28 2.20 1ihuA1 PRO 310 HB3 0.01 -0.00 0.00 -0.04 2.02 1.99 1ihuA1 PRO 310 HG2 0.01 0.05 -0.07 -0.04 2.03 1.98 1ihuA1 PRO 310 HG3 0.01 -0.05 -0.05 -0.04 2.03 1.91 1ihuA1 PRO 310 HD2 0.01 0.20 0.10 -0.04 3.68 3.95 1ihuA1 PRO 310 HD3 0.01 0.11 0.09 -0.04 3.65 3.82 1ihuA1 ASP 311 H -0.00 0.13 0.05 -0.55 8.40 8.03 1ihuA1 ASP 311 HA 0.00 0.21 0.81 -0.75 4.63 4.90 1ihuA1 ASP 311 HB2 -0.00 0.01 0.02 -0.04 2.71 2.70 1ihuA1 ASP 311 HB3 -0.01 -0.02 0.21 -0.04 2.70 2.84 1ihuA1 ILE 312 H 0.00 0.37 -0.05 -0.55 8.25 8.03 1ihuA1 ILE 312 HA -0.01 0.23 0.90 -0.75 4.18 4.55 1ihuA1 ILE 312 HB 0.01 -0.07 -0.08 -0.04 1.89 1.71 1ihuA1 ILE 312 HG12 -0.01 0.17 -0.19 -0.04 1.49 1.42 1ihuA1 ILE 312 HG13 0.00 -0.19 -0.52 -0.04 1.21 0.46 1ihuA1 ILE 312 HG23 0.01 0.07 -0.30 -0.04 0.93 0.67 1ihuA1 ILE 312 HD13 0.01 -0.01 -0.17 -0.04 0.88 0.66 1ihuA1 PRO 313 HA -0.01 0.01 0.45 -0.51 4.44 4.39 1ihuA1 PRO 313 HB2 0.00 0.09 0.08 -0.04 2.28 2.41 1ihuA1 PRO 313 HB3 -0.00 -0.05 0.16 -0.04 2.02 2.08 1ihuA1 PRO 313 HG2 -0.01 0.05 0.12 -0.04 2.03 2.14 1ihuA1 PRO 313 HG3 -0.00 0.01 0.09 -0.04 2.03 2.09 1ihuA1 PRO 313 HD2 -0.01 0.35 0.29 -0.04 3.68 4.26 1ihuA1 PRO 313 HD3 -0.01 0.16 0.24 -0.04 3.65 4.00 1ihuA1 SER 314 H -0.03 0.05 0.23 -0.55 8.46 8.16 1ihuA1 SER 314 HA -0.01 0.28 0.72 -0.75 4.49 4.73 1ihuA1 SER 314 HB2 -0.03 0.24 0.32 -0.04 3.95 4.44 1ihuA1 SER 314 HB3 -0.06 0.02 0.21 -0.04 3.93 4.07 1ihuA1 LEU 315 H -0.00 0.40 0.24 -0.55 8.37 8.46 1ihuA1 LEU 315 HA 0.02 0.01 0.33 -0.75 4.35 3.97 1ihuA1 LEU 315 HB2 0.01 0.11 0.07 -0.04 1.64 1.79 1ihuA1 LEU 315 HB3 -0.00 0.04 -0.01 -0.04 1.64 1.62 1ihuA1 LEU 315 HG 0.02 -0.04 -0.11 -0.04 1.64 1.47 1ihuA1 LEU 315 HD13 0.00 0.01 -0.17 -0.04 0.93 0.73 1ihuA1 LEU 315 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.76 1ihuA1 SER 316 H -0.03 0.52 -0.10 -0.55 8.46 8.30 1ihuA1 SER 316 HA -0.06 0.05 0.25 -0.75 4.49 3.97 1ihuA1 SER 316 HB2 -0.09 0.00 -0.17 -0.04 3.95 3.65 1ihuA1 SER 316 HB3 -0.13 -0.09 -0.34 -0.04 3.93 3.33 1ihuA1 ALA 317 H -0.04 0.19 -0.46 -0.55 8.40 7.55 1ihuA1 ALA 317 HA -0.02 0.00 0.38 -0.75 4.34 3.95 1ihuA1 ALA 317 HB3 0.00 0.06 0.07 -0.04 1.41 1.50 1ihuA1 LEU 318 H 0.04 0.30 -0.16 -0.55 8.37 8.00 1ihuA1 LEU 318 HA 0.21 0.04 0.30 -0.75 4.35 4.14 1ihuA1 LEU 318 HB2 0.10 0.06 0.04 -0.04 1.64 1.80 1ihuA1 LEU 318 HB3 0.25 0.01 -0.18 -0.04 1.64 1.68 1ihuA1 LEU 318 HG 0.08 0.04 -0.21 -0.04 1.64 1.50 1ihuA1 LEU 318 HD13 0.14 -0.00 -0.26 -0.04 0.93 0.77 1ihuA1 LEU 318 HD23 0.17 -0.00 -0.18 -0.04 0.89 0.84 1ihuA1 VAL 319 H 0.01 0.58 -0.25 -0.55 8.24 8.02 1ihuA1 VAL 319 HA -0.08 0.01 0.30 -0.75 4.13 3.61 1ihuA1 VAL 319 HB -0.07 0.12 0.03 -0.04 2.12 2.15 1ihuA1 VAL 319 HG13 -0.12 -0.02 -0.11 -0.04 0.97 0.68 1ihuA1 VAL 319 HG23 -0.04 0.13 -0.07 -0.04 0.95 0.93 1ihuA1 ASP 320 H -0.05 0.59 -0.17 -0.55 8.40 8.23 1ihuA1 ASP 320 HA -0.05 0.00 0.37 -0.75 4.63 4.20 1ihuA1 ASP 320 HB2 -0.01 0.13 0.22 -0.04 2.71 3.01 1ihuA1 ASP 320 HB3 0.03 -0.06 0.02 -0.04 2.70 2.65 1ihuA1 ASP 321 H 0.11 0.52 -0.09 -0.55 8.40 8.39 1ihuA1 ASP 321 HA 0.12 -0.02 0.36 -0.75 4.63 4.33 1ihuA1 ASP 321 HB2 0.51 0.10 0.06 -0.04 2.71 3.34 1ihuA1 ASP 321 HB3 0.38 -0.03 0.04 -0.04 2.70 3.06 1ihuA1 ILE 322 H 0.00 0.44 -0.33 -0.55 8.25 7.81 1ihuA1 ILE 322 HA -0.34 0.05 0.43 -0.75 4.18 3.56 1ihuA1 ILE 322 HB -0.23 0.05 0.09 -0.04 1.89 1.76 1ihuA1 ILE 322 HG12 -0.86 0.01 -0.06 -0.04 1.49 0.53 1ihuA1 ILE 322 HG13 -0.31 0.11 -0.07 -0.04 1.21 0.90 1ihuA1 ILE 322 HG23 -0.38 -0.01 -0.26 -0.04 0.93 0.24 1ihuA1 ILE 322 HD13 -0.15 -0.05 -0.19 -0.04 0.88 0.44 1ihuA1 ALA 323 H -0.14 0.55 -0.17 -0.55 8.40 8.09 1ihuA1 ALA 323 HA -0.42 0.00 0.30 -0.75 4.34 3.47 1ihuA1 ALA 323 HB3 -0.15 0.02 0.07 -0.04 1.41 1.30 1ihuA1 ARG 324 H -0.01 0.29 -0.42 -0.55 8.46 7.77 1ihuA1 ARG 324 HA 0.04 -0.05 0.30 -0.75 4.34 3.88 1ihuA1 ARG 324 HB2 0.04 0.30 0.11 -0.04 1.90 2.32 1ihuA1 ARG 324 HB3 0.04 -0.07 -0.03 -0.04 1.80 1.70 1ihuA1 ARG 324 HG2 0.07 -0.09 0.05 -0.04 1.67 1.66 1ihuA1 ARG 324 HG3 0.07 0.08 0.09 -0.04 1.67 1.87 1ihuA1 ARG 324 HD2 0.12 0.06 0.11 -0.04 3.22 3.47 1ihuA1 ARG 324 HD3 0.09 -0.03 0.03 -0.04 3.22 3.27 1ihuA1 ASN 325 H 0.00 0.29 -0.18 -0.55 8.53 8.09 1ihuA1 ASN 325 HA -0.06 0.15 0.90 -0.75 4.76 5.00 1ihuA1 ASN 325 HB2 -0.03 -0.01 0.19 -0.04 2.88 2.99 1ihuA1 ASN 325 HB3 -0.01 -0.09 0.07 -0.04 2.79 2.72 1ihuA1 ASN 325 HD21 -0.02 0.10 0.05 -0.04 7.03 7.12 1ihuA1 ASN 325 HD22 0.09 -0.09 -0.01 -0.04 7.74 7.69 1ihuA1 GLU 326 H -0.10 0.76 -0.24 -0.55 8.60 8.48 1ihuA1 GLU 326 HA -0.32 0.02 0.33 -0.75 4.29 3.57 1ihuA1 GLU 326 HB2 -0.23 0.13 -0.20 -0.04 2.09 1.75 1ihuA1 GLU 326 HB3 -0.07 -0.07 0.14 -0.04 1.99 1.95 1ihuA1 GLU 326 HG2 0.43 0.00 0.04 -0.04 2.34 2.77 1ihuA1 GLU 326 HG3 0.05 0.08 -0.12 -0.04 2.34 2.31 1ihuA1 HIS 327 H -0.38 0.23 -0.70 -0.55 8.41 7.01 1ihuA1 HIS 327 HA -1.52 -0.04 0.11 -0.75 4.63 2.42 1ihuA1 HIS 327 HB2 -0.33 0.10 -0.12 -0.04 3.26 2.88 1ihuA1 HIS 327 HB3 -0.35 0.06 -0.43 -0.04 3.20 2.44 1ihuA1 HIS 327 HD2 -0.20 -0.06 -0.25 -0.04 6.97 6.41 1ihuA1 HIS 327 HE1 -0.07 -0.14 0.03 -0.04 7.75 7.52 1ihuA1 GLY 328 H -0.28 0.60 0.31 -0.55 8.43 8.51 1ihuA1 GLY 328 HA2 -0.22 0.05 0.47 -0.51 4.01 3.79 1ihuA1 GLY 328 HA3 -0.07 0.22 0.93 -0.51 4.01 4.58 1ihuA1 LEU 329 H -0.08 0.94 0.49 -0.55 8.37 9.17 1ihuA1 LEU 329 HA -0.03 0.09 0.98 -0.75 4.35 4.63 1ihuA1 LEU 329 HB2 -0.05 -0.02 0.12 -0.04 1.64 1.65 1ihuA1 LEU 329 HB3 -0.03 0.07 0.21 -0.04 1.64 1.84 1ihuA1 LEU 329 HG 0.01 -0.08 -0.23 -0.04 1.64 1.30 1ihuA1 LEU 329 HD13 -0.03 0.00 0.02 -0.04 0.93 0.88 1ihuA1 LEU 329 HD23 0.03 -0.00 -0.08 -0.04 0.89 0.79 1ihuA1 ILE 330 H -0.02 0.75 0.43 -0.55 8.25 8.86 1ihuA1 ILE 330 HA -0.06 0.29 1.00 -0.75 4.18 4.66 1ihuA1 ILE 330 HB -0.05 -0.08 0.18 -0.04 1.89 1.89 1ihuA1 ILE 330 HG12 -0.14 0.08 -0.16 -0.04 1.49 1.23 1ihuA1 ILE 330 HG13 0.01 0.03 -0.51 -0.04 1.21 0.70 1ihuA1 ILE 330 HG23 -0.08 -0.02 -0.11 -0.04 0.93 0.69 1ihuA1 ILE 330 HD13 -0.17 -0.02 -0.19 -0.04 0.88 0.46 1ihuA1 MET 331 H -0.00 0.59 0.21 -0.55 8.47 8.72 1ihuA1 MET 331 HA 0.01 0.17 1.13 -0.75 4.52 5.08 1ihuA1 MET 331 HB2 0.03 -0.01 0.02 -0.04 2.15 2.14 1ihuA1 MET 331 HB3 0.03 -0.01 -0.15 -0.04 2.03 1.86 1ihuA1 MET 331 HG2 0.07 0.01 -0.14 -0.04 2.63 2.53 1ihuA1 MET 331 HG3 0.03 0.01 -0.36 -0.04 2.56 2.20 1ihuA1 MET 331 HE3 0.24 -0.02 -0.03 -0.04 2.10 2.25 1ihuA1 LEU 332 H 0.01 0.71 0.27 -0.55 8.37 8.82 1ihuA1 LEU 332 HA -0.01 0.23 0.88 -0.75 4.35 4.69 1ihuA1 LEU 332 HB2 -0.00 0.01 0.23 -0.04 1.64 1.84 1ihuA1 LEU 332 HB3 -0.02 -0.12 0.01 -0.04 1.64 1.47 1ihuA1 LEU 332 HG -0.00 0.04 -0.10 -0.04 1.64 1.54 1ihuA1 LEU 332 HD13 -0.02 -0.02 -0.18 -0.04 0.93 0.68 1ihuA1 LEU 332 HD23 -0.01 0.00 -0.13 -0.04 0.89 0.71 1ihuA1 MET 333 H -0.06 0.83 0.46 -0.55 8.47 9.15 1ihuA1 MET 333 HA -0.05 0.10 0.87 -0.75 4.52 4.68 1ihuA1 MET 333 HB2 -0.10 0.06 -0.03 -0.04 2.15 2.04 1ihuA1 MET 333 HB3 -0.09 -0.10 0.04 -0.04 2.03 1.84 1ihuA1 MET 333 HG2 -0.05 -0.04 -0.25 -0.04 2.63 2.26 1ihuA1 MET 333 HG3 -0.03 0.06 -0.56 -0.04 2.56 1.99 1ihuA1 MET 333 HE3 -0.09 -0.00 -0.14 -0.04 2.10 1.83 1ihuA1 GLY 334 H -0.09 0.24 0.23 -0.55 8.43 8.27 1ihuA1 GLY 334 HA2 -0.17 0.03 0.41 -0.51 4.01 3.78 1ihuA1 GLY 334 HA3 -0.13 0.22 0.75 -0.51 4.01 4.34 1ihuA1 LYS 335 H -0.10 0.17 0.18 -0.55 8.42 8.12 1ihuA1 LYS 335 HA -0.06 0.06 0.48 -0.75 4.32 4.05 1ihuA1 LYS 335 HB2 -0.05 0.06 0.08 -0.04 1.87 1.91 1ihuA1 LYS 335 HB3 -0.04 -0.08 0.20 -0.04 1.79 1.84 1ihuA1 LYS 335 HG2 -0.08 0.05 0.08 -0.04 1.46 1.46 1ihuA1 LYS 335 HG3 -0.05 -0.03 0.07 -0.04 1.46 1.42 1ihuA1 LYS 335 HD2 -0.06 0.00 -0.02 -0.04 1.69 1.57 1ihuA1 LYS 335 HD3 -0.06 0.09 -0.01 -0.04 1.68 1.67 1ihuA1 LYS 335 HE2 -0.03 -0.03 0.08 -0.04 2.99 2.97 1ihuA1 LYS 335 HE3 -0.03 -0.05 0.12 -0.04 2.99 2.99 1ihuA1 GLY 336 H -0.03 0.07 0.20 -0.55 8.43 8.12 1ihuA1 GLY 336 HA2 -0.03 0.07 0.49 -0.51 4.01 4.03 1ihuA1 GLY 336 HA3 -0.03 0.05 0.38 -0.51 4.01 3.91 1ihuA1 GLY 337 H -0.02 0.12 0.18 -0.55 8.43 8.16 1ihuA1 GLY 337 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.80 1ihuA1 GLY 337 HA3 -0.01 0.10 0.31 -0.51 4.01 3.89 1ihuA1 VAL 338 H -0.03 0.29 -0.39 -0.55 8.24 7.56 1ihuA1 VAL 338 HA -0.02 0.17 0.43 -0.75 4.13 3.96 1ihuA1 VAL 338 HB -0.04 0.02 -0.17 -0.04 2.12 1.89 1ihuA1 VAL 338 HG13 -0.04 0.02 -0.14 -0.04 0.97 0.76 1ihuA1 VAL 338 HG23 -0.06 0.09 -0.20 -0.04 0.95 0.74 1ihuA1 GLY 339 H -0.02 -0.13 -0.17 -0.55 8.43 7.56 1ihuA1 GLY 339 HA2 -0.01 -0.03 0.17 -0.51 4.01 3.63 1ihuA1 GLY 339 HA3 -0.01 0.35 0.89 -0.51 4.01 4.74 1ihuA1 LYS 340 H -0.02 0.01 0.05 -0.55 8.42 7.90 1ihuA1 LYS 340 HA -0.02 0.15 0.31 -0.75 4.32 4.00 1ihuA1 LYS 340 HB2 -0.01 -0.11 0.14 -0.04 1.87 1.84 1ihuA1 LYS 340 HB3 -0.01 0.29 -0.01 -0.04 1.79 2.02 1ihuA1 LYS 340 HG2 -0.05 0.09 -0.29 -0.04 1.46 1.18 1ihuA1 LYS 340 HG3 -0.04 -0.17 -0.10 -0.04 1.46 1.11 1ihuA1 LYS 340 HD2 -0.04 0.21 -0.23 -0.04 1.69 1.59 1ihuA1 LYS 340 HD3 -0.06 -0.02 -0.31 -0.04 1.68 1.24 1ihuA1 LYS 340 HE2 -0.02 0.14 0.11 -0.04 2.99 3.18 1ihuA1 LYS 340 HE3 -0.04 0.01 0.05 -0.04 2.99 2.97 1ihuA1 THR 341 H -0.00 0.00 -0.09 -0.55 8.28 7.65 1ihuA1 THR 341 HA 0.01 0.15 0.49 -0.75 4.39 4.29 1ihuA1 THR 341 HB 0.00 -0.07 0.06 -0.04 4.32 4.27 1ihuA1 THR 341 HG23 0.01 0.03 -0.09 -0.04 1.22 1.14 1ihuA1 THR 342 H -0.00 -0.01 -0.29 -0.55 8.28 7.43 1ihuA1 THR 342 HA -0.00 0.12 0.38 -0.75 4.39 4.13 1ihuA1 THR 342 HB -0.00 0.10 0.07 -0.04 4.32 4.45 1ihuA1 THR 342 HG23 0.00 0.03 -0.05 -0.04 1.22 1.17 1ihuA1 MET 343 H -0.00 0.61 -0.12 -0.55 8.47 8.42 1ihuA1 MET 343 HA -0.00 0.05 0.35 -0.75 4.52 4.16 1ihuA1 MET 343 HB2 -0.01 0.05 0.04 -0.04 2.15 2.19 1ihuA1 MET 343 HB3 0.00 0.01 -0.08 -0.04 2.03 1.92 1ihuA1 MET 343 HG2 -0.00 0.16 0.02 -0.04 2.63 2.77 1ihuA1 MET 343 HG3 -0.00 -0.02 -0.13 -0.04 2.56 2.37 1ihuA1 MET 343 HE3 0.00 -0.03 -0.13 -0.04 2.10 1.91 1ihuA1 ALA 344 H -0.01 0.52 -0.20 -0.55 8.40 8.17 1ihuA1 ALA 344 HA -0.02 0.05 0.28 -0.75 4.34 3.89 1ihuA1 ALA 344 HB3 -0.02 0.02 -0.02 -0.04 1.41 1.35 1ihuA1 ALA 345 H -0.01 0.45 -0.32 -0.55 8.40 7.97 1ihuA1 ALA 345 HA -0.01 0.03 0.37 -0.75 4.34 3.97 1ihuA1 ALA 345 HB3 -0.00 0.03 0.06 -0.04 1.41 1.46 1ihuA1 ALA 346 H -0.01 0.53 -0.13 -0.55 8.40 8.25 1ihuA1 ALA 346 HA -0.01 -0.00 0.30 -0.75 4.34 3.87 1ihuA1 ALA 346 HB3 -0.01 0.01 0.06 -0.04 1.41 1.44 1ihuA1 ILE 347 H -0.03 0.41 -0.42 -0.55 8.25 7.67 1ihuA1 ILE 347 HA -0.05 0.03 0.43 -0.75 4.18 3.83 1ihuA1 ILE 347 HB -0.05 0.09 0.08 -0.04 1.89 1.98 1ihuA1 ILE 347 HG12 -0.04 -0.02 -0.10 -0.04 1.49 1.28 1ihuA1 ILE 347 HG13 -0.02 -0.01 -0.10 -0.04 1.21 1.04 1ihuA1 ILE 347 HG23 -0.12 0.00 -0.25 -0.04 0.93 0.52 1ihuA1 ILE 347 HD13 -0.01 -0.02 -0.22 -0.04 0.88 0.58 1ihuA1 ALA 348 H -0.04 0.57 -0.09 -0.55 8.40 8.30 1ihuA1 ALA 348 HA -0.05 0.04 0.30 -0.75 4.34 3.87 1ihuA1 ALA 348 HB3 -0.01 0.01 0.02 -0.04 1.41 1.38 1ihuA1 VAL 349 H -0.02 0.46 -0.34 -0.55 8.24 7.80 1ihuA1 VAL 349 HA 0.00 0.05 0.33 -0.75 4.13 3.76 1ihuA1 VAL 349 HB -0.01 0.07 0.01 -0.04 2.12 2.15 1ihuA1 VAL 349 HG13 0.00 -0.01 -0.15 -0.04 0.97 0.77 1ihuA1 VAL 349 HG23 -0.00 0.10 -0.07 -0.04 0.95 0.93 1ihuA1 ARG 350 H -0.02 0.41 -0.22 -0.55 8.46 8.07 1ihuA1 ARG 350 HA -0.00 -0.01 0.32 -0.75 4.34 3.90 1ihuA1 ARG 350 HB2 -0.03 0.09 0.12 -0.04 1.90 2.04 1ihuA1 ARG 350 HB3 -0.05 0.07 0.06 -0.04 1.80 1.83 1ihuA1 ARG 350 HG2 -0.05 -0.04 -0.08 -0.04 1.67 1.46 1ihuA1 ARG 350 HG3 -0.02 0.02 -0.16 -0.04 1.67 1.46 1ihuA1 ARG 350 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.15 1ihuA1 ARG 350 HD3 -0.01 0.01 0.00 -0.04 3.22 3.17 1ihuA1 LEU 351 H -0.06 0.55 -0.16 -0.55 8.37 8.16 1ihuA1 LEU 351 HA 0.08 0.01 0.31 -0.75 4.35 4.00 1ihuA1 LEU 351 HB2 -0.13 0.06 0.05 -0.04 1.64 1.58 1ihuA1 LEU 351 HB3 -0.04 0.05 -0.18 -0.04 1.64 1.43 1ihuA1 LEU 351 HG -1.04 0.03 -0.13 -0.04 1.64 0.46 1ihuA1 LEU 351 HD13 -0.29 0.00 -0.09 -0.04 0.93 0.50 1ihuA1 LEU 351 HD23 -0.57 0.00 -0.20 -0.04 0.89 0.08 1ihuA1 ALA 352 H 0.03 0.51 -0.18 -0.55 8.40 8.20 1ihuA1 ALA 352 HA 0.08 0.34 0.42 -0.75 4.34 4.42 1ihuA1 ALA 352 HB3 0.03 -0.00 0.09 -0.04 1.41 1.49 1ihuA1 ASP 353 H 0.02 0.68 -0.17 -0.55 8.40 8.38 1ihuA1 ASP 353 HA 0.00 -0.03 0.38 -0.75 4.63 4.23 1ihuA1 ASP 353 HB2 0.01 0.12 0.14 -0.04 2.71 2.94 1ihuA1 ASP 353 HB3 0.01 -0.11 0.01 -0.04 2.70 2.57 1ihuA1 MET 354 H 0.04 0.58 -0.53 -0.55 8.47 8.01 1ihuA1 MET 354 HA -0.03 0.11 0.98 -0.75 4.52 4.82 1ihuA1 MET 354 HB2 0.03 -0.11 0.19 -0.04 2.15 2.22 1ihuA1 MET 354 HB3 0.06 -0.07 -0.00 -0.04 2.03 1.98 1ihuA1 MET 354 HG2 0.21 0.37 0.23 -0.04 2.63 3.39 1ihuA1 MET 354 HG3 0.34 -0.07 0.00 -0.04 2.56 2.78 1ihuA1 MET 354 HE3 0.46 -0.02 -0.01 -0.04 2.10 2.49 1ihuA1 GLY 355 H -0.07 0.47 -0.22 -0.55 8.43 8.06 1ihuA1 GLY 355 HA2 -0.11 -0.04 0.31 -0.51 4.01 3.66 1ihuA1 GLY 355 HA3 -0.28 0.03 0.54 -0.51 4.01 3.80 1ihuA1 PHE 356 H -0.05 0.33 -0.20 -0.55 8.34 7.87 1ihuA1 PHE 356 HA 0.10 0.09 0.70 -0.75 4.62 4.75 1ihuA1 PHE 356 HB2 0.13 -0.03 -0.16 -0.04 3.15 3.04 1ihuA1 PHE 356 HB3 0.45 0.06 -0.03 -0.04 3.06 3.49 1ihuA1 PHE 356 HD2 0.08 0.03 0.02 -0.04 7.28 7.37 1ihuA1 PHE 356 HE2 0.06 -0.05 -0.00 -0.04 7.38 7.34 1ihuA1 PHE 356 HZ 0.08 -0.06 -0.04 -0.04 7.32 7.26 1ihuA1 ASP 357 H 0.27 0.16 0.23 -0.55 8.40 8.52 1ihuA1 ASP 357 HA 0.10 0.11 0.65 -0.75 4.63 4.74 1ihuA1 ASP 357 HB2 0.09 0.04 0.21 -0.04 2.71 3.02 1ihuA1 ASP 357 HB3 0.09 -0.04 0.16 -0.04 2.70 2.86 1ihuA1 VAL 358 H 0.09 0.42 0.16 -0.55 8.24 8.37 1ihuA1 VAL 358 HA 0.19 0.27 1.08 -0.75 4.13 4.92 1ihuA1 VAL 358 HB 0.07 -0.01 0.15 -0.04 2.12 2.29 1ihuA1 VAL 358 HG13 0.05 -0.04 -0.14 -0.04 0.97 0.80 1ihuA1 VAL 358 HG23 0.14 0.07 -0.35 -0.04 0.95 0.77 1ihuA1 HIS 359 H 0.15 0.77 0.29 -0.55 8.41 9.07 1ihuA1 HIS 359 HA -0.01 0.23 1.06 -0.75 4.63 5.15 1ihuA1 HIS 359 HB2 -0.01 -0.03 -0.08 -0.04 3.26 3.11 1ihuA1 HIS 359 HB3 -0.03 0.02 0.17 -0.04 3.20 3.33 1ihuA1 HIS 359 HD2 -0.06 0.24 -0.13 -0.04 6.97 6.98 1ihuA1 HIS 359 HE1 -0.04 -0.04 -0.08 -0.04 7.75 7.55 1ihuA1 LEU 360 H 0.14 0.57 0.29 -0.55 8.37 8.82 1ihuA1 LEU 360 HA -0.05 0.19 0.97 -0.75 4.35 4.71 1ihuA1 LEU 360 HB2 0.00 0.01 0.00 -0.04 1.64 1.61 1ihuA1 LEU 360 HB3 0.02 -0.02 0.11 -0.04 1.64 1.71 1ihuA1 LEU 360 HG -0.02 -0.06 -0.30 -0.04 1.64 1.22 1ihuA1 LEU 360 HD13 -0.05 0.04 -0.07 -0.04 0.93 0.81 1ihuA1 LEU 360 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.73 1ihuA1 THR 361 H -0.23 0.77 0.46 -0.55 8.28 8.72 1ihuA1 THR 361 HA -0.18 0.27 1.16 -0.75 4.39 4.88 1ihuA1 THR 361 HB -0.99 -0.04 0.04 -0.04 4.32 3.28 1ihuA1 THR 361 HG23 -0.53 0.02 -0.15 -0.04 1.22 0.53 1ihuA1 THR 362 H -0.00 0.66 0.41 -0.55 8.28 8.80 1ihuA1 THR 362 HA 0.14 0.05 0.92 -0.75 4.39 4.75 1ihuA1 THR 362 HB 0.01 0.09 -0.12 -0.04 4.32 4.27 1ihuA1 THR 362 HG23 0.03 0.07 -0.06 -0.04 1.22 1.22 1ihuA1 SER 363 H 0.14 0.10 0.19 -0.55 8.46 8.35 1ihuA1 SER 363 HA 0.06 0.34 0.87 -0.75 4.49 5.00 1ihuA1 SER 363 HB2 -0.08 -0.03 0.13 -0.04 3.95 3.93 1ihuA1 SER 363 HB3 -0.08 0.04 -0.01 -0.04 3.93 3.84 1ihuA1 ASP 364 H 0.04 0.04 -0.01 -0.55 8.40 7.93 1ihuA1 ASP 364 HA -0.01 0.20 0.89 -0.75 4.63 4.96 1ihuA1 ASP 364 HB2 0.01 -0.06 0.04 -0.04 2.71 2.65 1ihuA1 ASP 364 HB3 0.01 0.06 0.13 -0.04 2.70 2.87 1ihuA1 PRO 365 HA 0.02 0.12 0.32 -0.51 4.44 4.39 1ihuA1 PRO 365 HB2 0.02 0.04 -0.03 -0.04 2.28 2.27 1ihuA1 PRO 365 HB3 0.02 0.02 0.06 -0.04 2.02 2.08 1ihuA1 PRO 365 HG2 0.02 -0.04 0.05 -0.04 2.03 2.01 1ihuA1 PRO 365 HG3 0.03 0.03 0.07 -0.04 2.03 2.12 1ihuA1 PRO 365 HD2 -0.01 0.02 0.28 -0.04 3.68 3.93 1ihuA1 PRO 365 HD3 -0.02 0.22 0.19 -0.04 3.65 4.00 1ihuA1 ALA 366 H 0.01 -0.05 -0.37 -0.55 8.40 7.44 1ihuA1 ALA 366 HA 0.01 0.24 0.51 -0.75 4.34 4.34 1ihuA1 ALA 366 HB3 0.01 -0.00 -0.01 -0.04 1.41 1.37 1ihuA1 ASN 378 HA -0.01 -0.00 0.18 -0.75 4.76 4.18 1ihuA1 ASN 378 HB2 -0.01 0.04 0.06 -0.04 2.88 2.94 1ihuA1 ASN 378 HB3 -0.01 -0.27 0.19 -0.04 2.79 2.67 1ihuA1 ASN 378 HD21 -0.01 -0.01 0.03 -0.04 7.03 7.00 1ihuA1 ASN 378 HD22 -0.01 -0.02 0.04 -0.04 7.74 7.71 1ihuA1 ASN 379 H -0.00 0.05 0.08 -0.55 8.53 8.11 1ihuA1 ASN 379 HA 0.01 -0.07 0.32 -0.75 4.76 4.27 1ihuA1 ASN 379 HB2 0.03 0.03 0.08 -0.04 2.88 2.98 1ihuA1 ASN 379 HB3 0.00 -0.09 -0.00 -0.04 2.79 2.66 1ihuA1 ASN 379 HD21 0.01 0.67 0.23 -0.04 7.03 7.90 1ihuA1 ASN 379 HD22 0.03 0.09 -0.20 -0.04 7.74 7.63 1ihuA1 LEU 380 H -0.00 -0.03 -0.83 -0.55 8.37 6.96 1ihuA1 LEU 380 HA 0.03 0.31 0.71 -0.75 4.35 4.64 1ihuA1 LEU 380 HB2 0.02 0.11 0.03 -0.04 1.64 1.77 1ihuA1 LEU 380 HB3 0.01 0.07 0.05 -0.04 1.64 1.72 1ihuA1 LEU 380 HG 0.00 -0.12 -0.33 -0.04 1.64 1.16 1ihuA1 LEU 380 HD13 0.02 0.03 -0.16 -0.04 0.93 0.78 1ihuA1 LEU 380 HD23 0.01 -0.00 -0.22 -0.04 0.89 0.63 1ihuA1 GLN 381 H -0.04 0.62 0.38 -0.55 8.47 8.88 1ihuA1 GLN 381 HA -0.06 0.15 1.00 -0.75 4.36 4.70 1ihuA1 GLN 381 HB2 -0.19 0.00 0.06 -0.04 2.15 1.98 1ihuA1 GLN 381 HB3 -0.14 -0.02 0.00 -0.04 2.02 1.82 1ihuA1 GLN 381 HG2 -0.31 0.09 0.09 -0.04 2.40 2.22 1ihuA1 GLN 381 HG3 -0.82 -0.05 -0.05 -0.04 2.39 1.43 1ihuA1 GLN 381 HE21 -0.25 -0.02 -0.06 -0.04 6.97 6.61 1ihuA1 GLN 381 HE22 -0.30 0.02 -0.08 -0.04 7.69 7.29 1ihuA1 VAL 382 H -0.03 0.17 0.18 -0.55 8.24 8.02 1ihuA1 VAL 382 HA 0.07 0.30 1.13 -0.75 4.13 4.88 1ihuA1 VAL 382 HB 0.01 -0.04 0.11 -0.04 2.12 2.15 1ihuA1 VAL 382 HG13 0.02 -0.01 -0.25 -0.04 0.97 0.68 1ihuA1 VAL 382 HG23 0.01 0.00 -0.06 -0.04 0.95 0.85 1ihuA1 SER 383 H 0.08 0.90 0.44 -0.55 8.46 9.34 1ihuA1 SER 383 HA 0.06 0.13 0.93 -0.75 4.49 4.86 1ihuA1 SER 383 HB2 0.06 0.02 0.13 -0.04 3.95 4.11 1ihuA1 SER 383 HB3 0.07 -0.03 -0.04 -0.04 3.93 3.90 1ihuA1 ARG 384 H 0.04 0.24 0.15 -0.55 8.46 8.35 1ihuA1 ARG 384 HA 0.06 0.22 0.97 -0.75 4.34 4.84 1ihuA1 ARG 384 HB2 0.03 -0.04 0.06 -0.04 1.90 1.91 1ihuA1 ARG 384 HB3 0.03 0.01 -0.13 -0.04 1.80 1.68 1ihuA1 ARG 384 HG2 0.03 0.06 -0.17 -0.04 1.67 1.55 1ihuA1 ARG 384 HG3 0.03 -0.06 -0.39 -0.04 1.67 1.20 1ihuA1 ARG 384 HD2 0.02 -0.06 -0.04 -0.04 3.22 3.11 1ihuA1 ARG 384 HD3 0.02 0.10 -0.05 -0.04 3.22 3.25 1ihuA1 ILE 385 H 0.13 0.69 0.32 -0.55 8.25 8.85 1ihuA1 ILE 385 HA 0.05 0.17 0.94 -0.75 4.18 4.58 1ihuA1 ILE 385 HB 0.04 -0.02 0.03 -0.04 1.89 1.90 1ihuA1 ILE 385 HG12 -0.04 0.04 -0.08 -0.04 1.49 1.38 1ihuA1 ILE 385 HG13 0.10 0.04 0.05 -0.04 1.21 1.36 1ihuA1 ILE 385 HG23 0.23 0.03 -0.21 -0.04 0.93 0.93 1ihuA1 ILE 385 HD13 -0.10 -0.04 -0.58 -0.04 0.88 0.12 1ihuA1 ASP 386 H 0.01 0.18 0.10 -0.55 8.40 8.14 1ihuA1 ASP 386 HA -0.05 0.24 0.73 -0.75 4.63 4.80 1ihuA1 ASP 386 HB2 0.02 0.12 0.06 -0.04 2.71 2.87 1ihuA1 ASP 386 HB3 0.02 -0.03 0.21 -0.04 2.70 2.86 1ihuA1 PRO 387 HA -0.13 0.06 0.36 -0.51 4.44 4.21 1ihuA1 PRO 387 HB2 -0.21 0.02 0.03 -0.04 2.28 2.07 1ihuA1 PRO 387 HB3 -0.18 0.07 0.15 -0.04 2.02 2.02 1ihuA1 PRO 387 HG2 -0.84 -0.14 0.16 -0.04 2.03 1.16 1ihuA1 PRO 387 HG3 -0.32 0.13 0.17 -0.04 2.03 1.97 1ihuA1 PRO 387 HD2 -0.20 0.04 0.31 -0.04 3.68 3.79 1ihuA1 PRO 387 HD3 -0.13 0.49 0.38 -0.04 3.65 4.35 1ihuA1 HIS 388 H -0.44 0.16 -0.14 -0.55 8.41 7.44 1ihuA1 HIS 388 HA -0.02 0.09 0.39 -0.75 4.63 4.33 1ihuA1 HIS 388 HB2 -0.01 -0.02 0.04 -0.04 3.26 3.23 1ihuA1 HIS 388 HB3 -0.01 0.07 0.01 -0.04 3.20 3.23 1ihuA1 HIS 388 HD2 -0.02 0.02 0.01 -0.04 6.97 6.94 1ihuA1 HIS 388 HE1 -0.01 0.02 0.03 -0.04 7.75 7.75 1ihuA1 GLU 389 H 0.07 0.13 -0.18 -0.55 8.60 8.07 1ihuA1 GLU 389 HA 0.05 0.09 0.45 -0.75 4.29 4.13 1ihuA1 GLU 389 HB2 0.03 0.04 0.07 -0.04 2.09 2.19 1ihuA1 GLU 389 HB3 0.05 -0.03 0.10 -0.04 1.99 2.06 1ihuA1 GLU 389 HG2 0.01 0.22 0.22 -0.04 2.34 2.75 1ihuA1 GLU 389 HG3 0.01 0.04 -0.09 -0.04 2.34 2.26 1ihuA1 GLU 390 H -0.01 0.45 -0.13 -0.55 8.60 8.36 1ihuA1 GLU 390 HA 0.01 0.06 0.41 -0.75 4.29 4.02 1ihuA1 GLU 390 HB2 -0.07 0.01 -0.00 -0.04 2.09 1.99 1ihuA1 GLU 390 HB3 -0.05 0.10 -0.14 -0.04 1.99 1.87 1ihuA1 GLU 390 HG2 -0.04 0.15 -0.09 -0.04 2.34 2.32 1ihuA1 GLU 390 HG3 -0.08 -0.02 -0.12 -0.04 2.34 2.08 1ihuA1 THR 391 H -0.01 0.80 0.01 -0.55 8.28 8.53 1ihuA1 THR 391 HA 0.03 -0.00 0.36 -0.75 4.39 4.02 1ihuA1 THR 391 HB 0.03 0.05 0.17 -0.04 4.32 4.53 1ihuA1 THR 391 HG23 0.03 -0.01 -0.12 -0.04 1.22 1.07 1ihuA1 GLU 392 H 0.05 0.59 -0.15 -0.55 8.60 8.55 1ihuA1 GLU 392 HA 0.05 0.00 0.36 -0.75 4.29 3.94 1ihuA1 GLU 392 HB2 0.04 0.11 0.17 -0.04 2.09 2.36 1ihuA1 GLU 392 HB3 0.03 -0.03 -0.01 -0.04 1.99 1.93 1ihuA1 GLU 392 HG2 0.04 0.06 0.08 -0.04 2.34 2.47 1ihuA1 GLU 392 HG3 0.02 -0.04 0.01 -0.04 2.34 2.29 1ihuA1 ARG 393 H 0.05 0.49 -0.25 -0.55 8.46 8.20 1ihuA1 ARG 393 HA 0.03 0.00 0.49 -0.75 4.34 4.11 1ihuA1 ARG 393 HB2 0.03 -0.01 0.15 -0.04 1.90 2.03 1ihuA1 ARG 393 HB3 0.05 0.13 0.29 -0.04 1.80 2.23 1ihuA1 ARG 393 HG2 0.03 -0.01 -0.33 -0.04 1.67 1.32 1ihuA1 ARG 393 HG3 0.01 -0.04 0.01 -0.04 1.67 1.61 1ihuA1 ARG 393 HD2 0.02 0.01 0.02 -0.04 3.22 3.24 1ihuA1 ARG 393 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.14 1ihuA1 TYR 394 H 0.16 0.68 0.10 -0.55 8.29 8.69 1ihuA1 TYR 394 HA 0.04 -0.01 0.39 -0.75 4.56 4.23 1ihuA1 TYR 394 HB2 -0.01 -0.03 0.14 -0.04 3.06 3.12 1ihuA1 TYR 394 HB3 -0.00 0.14 0.21 -0.04 2.98 3.28 1ihuA1 TYR 394 HD2 0.00 0.03 -0.07 -0.04 7.15 7.07 1ihuA1 TYR 394 HE2 0.02 0.02 -0.02 -0.04 6.85 6.82 1ihuA1 ARG 395 H 0.13 0.69 -0.20 -0.55 8.46 8.53 1ihuA1 ARG 395 HA -0.01 -0.00 0.43 -0.75 4.34 4.00 1ihuA1 ARG 395 HB2 0.04 0.05 0.13 -0.04 1.90 2.09 1ihuA1 ARG 395 HB3 0.02 -0.06 -0.01 -0.04 1.80 1.72 1ihuA1 ARG 395 HG2 0.12 -0.05 0.03 -0.04 1.67 1.74 1ihuA1 ARG 395 HG3 0.11 0.23 -0.13 -0.04 1.67 1.84 1ihuA1 ARG 395 HD2 0.04 0.11 -0.02 -0.04 3.22 3.31 1ihuA1 ARG 395 HD3 0.03 -0.09 -0.10 -0.04 3.22 3.02 1ihuA1 GLN 396 H 0.02 0.66 -0.05 -0.55 8.47 8.55 1ihuA1 GLN 396 HA -0.02 -0.04 0.42 -0.75 4.36 3.97 1ihuA1 GLN 396 HB2 0.01 0.05 0.21 -0.04 2.15 2.38 1ihuA1 GLN 396 HB3 0.02 0.15 0.25 -0.04 2.02 2.40 1ihuA1 GLN 396 HG2 0.01 -0.02 -0.09 -0.04 2.40 2.26 1ihuA1 GLN 396 HG3 -0.00 -0.06 0.08 -0.04 2.39 2.37 1ihuA1 GLN 396 HE21 0.00 -0.03 0.00 -0.04 6.97 6.91 1ihuA1 GLN 396 HE22 -0.00 -0.02 0.01 -0.04 7.69 7.65 1ihuA1 HIS 397 H 0.03 0.56 -0.22 -0.55 8.41 8.24 1ihuA1 HIS 397 HA -0.08 -0.02 0.40 -0.75 4.63 4.18 1ihuA1 HIS 397 HB2 -0.08 -0.01 0.07 -0.04 3.26 3.20 1ihuA1 HIS 397 HB3 -0.24 0.17 0.20 -0.04 3.20 3.28 1ihuA1 HIS 397 HD2 -0.22 0.03 -0.07 -0.04 6.97 6.68 1ihuA1 HIS 397 HE1 -0.04 -0.01 -0.01 -0.04 7.75 7.65 1ihuA1 VAL 398 H -0.26 0.65 0.09 -0.55 8.24 8.17 1ihuA1 VAL 398 HA -0.32 0.02 0.48 -0.75 4.13 3.55 1ihuA1 VAL 398 HB -0.35 0.03 0.14 -0.04 2.12 1.90 1ihuA1 VAL 398 HG13 -0.20 0.11 0.14 -0.04 0.97 0.98 1ihuA1 VAL 398 HG23 -0.09 -0.01 -0.04 -0.04 0.95 0.77 1ihuA1 LEU 399 H -0.12 0.53 -0.40 -0.55 8.37 7.84 1ihuA1 LEU 399 HA -0.07 -0.01 0.40 -0.75 4.35 3.92 1ihuA1 LEU 399 HB2 -0.05 0.25 0.18 -0.04 1.64 1.97 1ihuA1 LEU 399 HB3 -0.05 -0.03 -0.03 -0.04 1.64 1.48 1ihuA1 LEU 399 HG -0.04 -0.06 0.02 -0.04 1.64 1.52 1ihuA1 LEU 399 HD13 -0.04 0.00 -0.10 -0.04 0.93 0.76 1ihuA1 LEU 399 HD23 -0.02 -0.02 -0.05 -0.04 0.89 0.76 1ihuA1 GLU 400 H -0.12 0.52 0.02 -0.55 8.60 8.48 1ihuA1 GLU 400 HA -0.06 0.02 0.54 -0.75 4.29 4.03 1ihuA1 GLU 400 HB2 -0.05 -0.07 0.11 -0.04 2.09 2.04 1ihuA1 GLU 400 HB3 -0.06 0.04 0.15 -0.04 1.99 2.08 1ihuA1 GLU 400 HG2 -0.14 0.13 0.12 -0.04 2.34 2.41 1ihuA1 GLU 400 HG3 -0.12 0.05 -0.36 -0.04 2.34 1.86 1ihuA1 THR 401 H -0.23 0.41 -0.23 -0.55 8.28 7.68 1ihuA1 THR 401 HA -0.13 0.03 0.48 -0.75 4.39 4.02 1ihuA1 THR 401 HB -0.29 0.05 0.22 -0.04 4.32 4.26 1ihuA1 THR 401 HG23 -0.11 -0.01 -0.16 -0.04 1.22 0.90 1ihuA1 LYS 402 H -0.11 0.67 0.11 -0.55 8.42 8.54 1ihuA1 LYS 402 HA -0.05 0.17 0.85 -0.75 4.32 4.53 1ihuA1 LYS 402 HB2 -0.06 0.07 0.07 -0.04 1.87 1.91 1ihuA1 LYS 402 HB3 -0.04 -0.08 0.13 -0.04 1.79 1.76 1ihuA1 LYS 402 HG2 -0.04 0.01 -0.02 -0.04 1.46 1.37 1ihuA1 LYS 402 HG3 -0.08 -0.02 -0.01 -0.04 1.46 1.30 1ihuA1 LYS 402 HD2 -0.03 0.05 0.11 -0.04 1.69 1.78 1ihuA1 LYS 402 HD3 -0.04 -0.00 0.04 -0.04 1.68 1.64 1ihuA1 LYS 402 HE2 -0.02 -0.04 0.05 -0.04 2.99 2.94 1ihuA1 LYS 402 HE3 -0.02 0.03 0.18 -0.04 2.99 3.14 1ihuA1 GLY 403 H -0.07 0.33 -0.15 -0.55 8.43 8.00 1ihuA1 GLY 403 HA2 -0.03 -0.02 0.50 -0.51 4.01 3.95 1ihuA1 GLY 403 HA3 -0.04 0.12 0.38 -0.51 4.01 3.96 1ihuA1 LYS 404 H -0.04 0.21 -0.19 -0.55 8.42 7.85 1ihuA1 LYS 404 HA -0.02 -0.03 0.38 -0.75 4.32 3.90 1ihuA1 LYS 404 HB2 -0.03 0.11 0.05 -0.04 1.87 1.96 1ihuA1 LYS 404 HB3 -0.02 -0.04 0.00 -0.04 1.79 1.69 1ihuA1 LYS 404 HG2 -0.02 -0.01 0.06 -0.04 1.46 1.45 1ihuA1 LYS 404 HG3 -0.02 -0.08 0.08 -0.04 1.46 1.40 1ihuA1 LYS 404 HD2 -0.04 0.11 0.13 -0.04 1.69 1.84 1ihuA1 LYS 404 HD3 -0.04 0.03 0.16 -0.04 1.68 1.79 1ihuA1 LYS 404 HE2 -0.03 -0.05 0.06 -0.04 2.99 2.93 1ihuA1 LYS 404 HE3 -0.02 -0.06 0.01 -0.04 2.99 2.88 1ihuA1 GLU 405 H -0.01 0.07 0.15 -0.55 8.60 8.27 1ihuA1 GLU 405 HA -0.00 -0.06 0.36 -0.75 4.29 3.83 1ihuA1 GLU 405 HB2 -0.01 -0.08 -0.39 -0.04 2.09 1.57 1ihuA1 GLU 405 HB3 0.00 0.24 0.14 -0.04 1.99 2.33 1ihuA1 GLU 405 HG2 0.00 -0.03 0.08 -0.04 2.34 2.36 1ihuA1 GLU 405 HG3 -0.00 -0.06 0.06 -0.04 2.34 2.30 1ihuA1 LEU 406 H -0.00 0.55 -0.70 -0.55 8.37 7.66 1ihuA1 LEU 406 HA 0.02 -0.01 0.54 -0.75 4.35 4.15 1ihuA1 LEU 406 HB2 -0.01 0.46 0.14 -0.04 1.64 2.19 1ihuA1 LEU 406 HB3 -0.00 -0.07 -0.07 -0.04 1.64 1.46 1ihuA1 LEU 406 HG -0.00 -0.26 -0.07 -0.04 1.64 1.27 1ihuA1 LEU 406 HD13 0.02 0.02 -0.01 -0.04 0.93 0.91 1ihuA1 LEU 406 HD23 -0.02 0.02 -0.14 -0.04 0.89 0.71 1ihuA1 ASP 407 H 0.02 0.06 0.18 -0.55 8.40 8.12 1ihuA1 ASP 407 HA 0.01 0.21 0.58 -0.75 4.63 4.67 1ihuA1 ASP 407 HB2 0.02 -0.08 0.21 -0.04 2.71 2.82 1ihuA1 ASP 407 HB3 0.02 0.15 0.15 -0.04 2.70 2.97 1ihuA1 GLU 408 H 0.01 0.18 0.15 -0.55 8.60 8.39 1ihuA1 GLU 408 HA -0.00 0.17 0.41 -0.75 4.29 4.12 1ihuA1 GLU 408 HB2 0.01 -0.02 0.12 -0.04 2.09 2.16 1ihuA1 GLU 408 HB3 0.00 0.04 0.01 -0.04 1.99 2.01 1ihuA1 GLU 408 HG2 0.00 -0.02 0.09 -0.04 2.34 2.37 1ihuA1 GLU 408 HG3 0.00 0.04 0.04 -0.04 2.34 2.38 1ihuA1 ALA 409 H 0.01 0.13 -0.07 -0.55 8.40 7.93 1ihuA1 ALA 409 HA 0.01 0.10 0.43 -0.75 4.34 4.12 1ihuA1 ALA 409 HB3 0.02 0.02 -0.01 -0.04 1.41 1.40 1ihuA1 GLY 410 H 0.01 0.07 -0.51 -0.55 8.43 7.45 1ihuA1 GLY 410 HA2 -0.03 0.07 0.35 -0.51 4.01 3.89 1ihuA1 GLY 410 HA3 -0.00 0.08 0.23 -0.51 4.01 3.80 1ihuA1 LYS 411 H -0.01 0.41 -0.21 -0.55 8.42 8.06 1ihuA1 LYS 411 HA -0.02 0.09 0.43 -0.75 4.32 4.06 1ihuA1 LYS 411 HB2 -0.01 0.05 0.13 -0.04 1.87 2.00 1ihuA1 LYS 411 HB3 -0.01 -0.04 -0.04 -0.04 1.79 1.65 1ihuA1 LYS 411 HG2 -0.02 0.02 0.01 -0.04 1.46 1.44 1ihuA1 LYS 411 HG3 -0.01 0.19 -0.10 -0.04 1.46 1.51 1ihuA1 LYS 411 HD2 -0.01 -0.08 -0.07 -0.04 1.69 1.49 1ihuA1 LYS 411 HD3 -0.01 -0.05 -0.05 -0.04 1.68 1.53 1ihuA1 LYS 411 HE2 -0.01 -0.08 -0.07 -0.04 2.99 2.79 1ihuA1 LYS 411 HE3 -0.02 0.01 -0.11 -0.04 2.99 2.83 1ihuA1 ARG 412 H -0.01 0.50 -0.18 -0.55 8.46 8.22 1ihuA1 ARG 412 HA -0.01 0.04 0.41 -0.75 4.34 4.03 1ihuA1 ARG 412 HB2 -0.01 0.04 0.10 -0.04 1.90 1.98 1ihuA1 ARG 412 HB3 -0.01 -0.00 0.00 -0.04 1.80 1.75 1ihuA1 ARG 412 HG2 -0.01 -0.03 -0.00 -0.04 1.67 1.59 1ihuA1 ARG 412 HG3 -0.00 0.00 -0.03 -0.04 1.67 1.60 1ihuA1 ARG 412 HD2 -0.01 -0.00 -0.02 -0.04 3.22 3.15 1ihuA1 ARG 412 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.13 1ihuA1 LEU 413 H -0.03 0.40 -0.31 -0.55 8.37 7.88 1ihuA1 LEU 413 HA -0.06 0.04 0.34 -0.75 4.35 3.92 1ihuA1 LEU 413 HB2 -0.08 -0.10 -0.04 -0.04 1.64 1.39 1ihuA1 LEU 413 HB3 -0.06 0.17 0.09 -0.04 1.64 1.79 1ihuA1 LEU 413 HG -0.09 -0.04 -0.34 -0.04 1.64 1.13 1ihuA1 LEU 413 HD13 -0.15 -0.02 -0.04 -0.04 0.93 0.68 1ihuA1 LEU 413 HD23 -0.16 0.03 -0.23 -0.04 0.89 0.50 1ihuA1 LEU 414 H -0.03 0.55 -0.21 -0.55 8.37 8.13 1ihuA1 LEU 414 HA -0.03 -0.03 0.38 -0.75 4.35 3.91 1ihuA1 LEU 414 HB2 -0.03 0.12 0.10 -0.04 1.64 1.78 1ihuA1 LEU 414 HB3 -0.02 0.12 0.10 -0.04 1.64 1.80 1ihuA1 LEU 414 HG -0.03 -0.04 -0.04 -0.04 1.64 1.49 1ihuA1 LEU 414 HD13 -0.04 0.02 -0.16 -0.04 0.93 0.71 1ihuA1 LEU 414 HD23 -0.03 -0.02 -0.17 -0.04 0.89 0.63 1ihuA1 GLU 415 H -0.02 0.67 -0.17 -0.55 8.60 8.54 1ihuA1 GLU 415 HA -0.00 0.01 0.34 -0.75 4.29 3.88 1ihuA1 GLU 415 HB2 -0.01 0.06 0.12 -0.04 2.09 2.22 1ihuA1 GLU 415 HB3 -0.00 -0.06 -0.03 -0.04 1.99 1.86 1ihuA1 GLU 415 HG2 -0.01 -0.04 -0.02 -0.04 2.34 2.23 1ihuA1 GLU 415 HG3 -0.01 0.16 0.03 -0.04 2.34 2.47 1ihuA1 GLU 416 H -0.00 0.56 -0.33 -0.55 8.60 8.27 1ihuA1 GLU 416 HA 0.04 0.03 0.39 -0.75 4.29 4.00 1ihuA1 GLU 416 HB2 -0.01 0.04 0.02 -0.04 2.09 2.10 1ihuA1 GLU 416 HB3 -0.02 0.13 0.07 -0.04 1.99 2.13 1ihuA1 GLU 416 HG2 -0.06 0.00 -0.18 -0.04 2.34 2.07 1ihuA1 GLU 416 HG3 0.05 -0.06 -0.18 -0.04 2.34 2.10 1ihuA1 ASP 417 H 0.02 0.52 -0.22 -0.55 8.40 8.17 1ihuA1 ASP 417 HA 0.15 -0.04 0.40 -0.75 4.63 4.39 1ihuA1 ASP 417 HB2 -0.01 0.06 0.07 -0.04 2.71 2.79 1ihuA1 ASP 417 HB3 0.01 0.24 0.14 -0.04 2.70 3.04 1ihuA1 LEU 418 H 0.02 0.50 -0.37 -0.55 8.37 7.97 1ihuA1 LEU 418 HA 0.05 -0.01 0.52 -0.75 4.35 4.15 1ihuA1 LEU 418 HB2 0.02 0.14 0.11 -0.04 1.64 1.87 1ihuA1 LEU 418 HB3 0.06 -0.09 0.16 -0.04 1.64 1.73 1ihuA1 LEU 418 HG 0.02 0.03 -0.03 -0.04 1.64 1.62 1ihuA1 LEU 418 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.78 1ihuA1 LEU 418 HD23 0.12 -0.01 -0.00 -0.04 0.89 0.95 1ihuA1 ARG 419 H -0.02 0.35 -1.10 -0.55 8.46 7.14 1ihuA1 ARG 419 HA -0.07 0.10 0.75 -0.75 4.34 4.36 1ihuA1 ARG 419 HB2 0.01 0.13 0.07 -0.04 1.90 2.07 1ihuA1 ARG 419 HB3 -0.04 -0.06 0.07 -0.04 1.80 1.72 1ihuA1 ARG 419 HG2 -0.02 -0.09 0.03 -0.04 1.67 1.55 1ihuA1 ARG 419 HG3 -0.04 -0.05 0.08 -0.04 1.67 1.62 1ihuA1 ARG 419 HD2 -0.01 -0.06 -0.04 -0.04 3.22 3.06 1ihuA1 ARG 419 HD3 -0.00 0.08 -0.10 -0.04 3.22 3.15 1ihuA1 SER 420 H -0.16 0.37 -0.12 -0.55 8.46 8.00 1ihuA1 SER 420 HA -0.83 0.09 0.54 -0.75 4.49 3.54 1ihuA1 SER 420 HB2 -0.08 -0.06 0.08 -0.04 3.95 3.85 1ihuA1 SER 420 HB3 -0.08 -0.17 0.12 -0.04 3.93 3.75 1ihuA1 PRO 421 HA -0.10 0.13 0.39 -0.51 4.44 4.36 1ihuA1 PRO 421 HB2 -0.06 -0.03 0.07 -0.04 2.28 2.23 1ihuA1 PRO 421 HB3 -0.06 0.04 0.12 -0.04 2.02 2.08 1ihuA1 PRO 421 HG2 -0.04 0.02 0.11 -0.04 2.03 2.07 1ihuA1 PRO 421 HG3 -0.08 0.10 0.12 -0.04 2.03 2.13 1ihuA1 PRO 421 HD2 -0.08 0.02 0.22 -0.04 3.68 3.80 1ihuA1 PRO 421 HD3 -0.23 0.20 0.27 -0.04 3.65 3.85 1ihuA1 CYS 422 H -0.07 0.11 -0.23 -0.55 8.50 7.76 1ihuA1 CYS 422 HA -0.08 0.03 0.35 -0.75 4.58 4.13 1ihuA1 CYS 422 HB2 -0.04 0.03 0.05 -0.04 2.97 2.97 1ihuA1 CYS 422 HB3 -0.02 -0.08 0.08 -0.04 2.97 2.92 1ihuA1 THR 423 H -0.08 0.32 -0.46 -0.55 8.28 7.51 1ihuA1 THR 423 HA -0.11 0.09 0.31 -0.75 4.39 3.92 1ihuA1 THR 423 HB -0.05 0.05 -0.04 -0.04 4.32 4.24 1ihuA1 THR 423 HG23 0.11 0.07 -0.00 -0.04 1.22 1.35 1ihuA1 GLU 424 H -0.10 0.30 -0.19 -0.55 8.60 8.07 1ihuA1 GLU 424 HA -0.11 0.06 0.43 -0.75 4.29 3.91 1ihuA1 GLU 424 HB2 -0.07 0.05 0.08 -0.04 2.09 2.11 1ihuA1 GLU 424 HB3 -0.09 0.10 0.11 -0.04 1.99 2.07 1ihuA1 GLU 424 HG2 -0.12 -0.03 -0.20 -0.04 2.34 1.95 1ihuA1 GLU 424 HG3 -0.11 -0.01 0.03 -0.04 2.34 2.21 1ihuA1 GLU 425 H -0.12 0.28 -0.21 -0.55 8.60 8.00 1ihuA1 GLU 425 HA -0.13 0.01 0.28 -0.75 4.29 3.68 1ihuA1 GLU 425 HB2 -0.12 0.01 -0.08 -0.04 2.09 1.86 1ihuA1 GLU 425 HB3 -0.10 -0.01 0.05 -0.04 1.99 1.89 1ihuA1 GLU 425 HG2 -0.11 0.32 0.26 -0.04 2.34 2.77 1ihuA1 GLU 425 HG3 -0.13 0.05 -0.09 -0.04 2.34 2.13 1ihuA1 ILE 426 H -0.20 0.56 -0.22 -0.55 8.25 7.85 1ihuA1 ILE 426 HA -0.10 0.04 0.37 -0.75 4.18 3.74 1ihuA1 ILE 426 HB -0.50 0.16 0.17 -0.04 1.89 1.67 1ihuA1 ILE 426 HG12 -0.12 0.00 -0.02 -0.04 1.49 1.32 1ihuA1 ILE 426 HG13 -0.15 -0.00 0.03 -0.04 1.21 1.05 1ihuA1 ILE 426 HG23 -0.47 0.01 -0.19 -0.04 0.93 0.24 1ihuA1 ILE 426 HD13 -0.07 -0.01 -0.10 -0.04 0.88 0.67 1ihuA1 ALA 427 H -0.36 0.52 -0.10 -0.55 8.40 7.92 1ihuA1 ALA 427 HA -0.22 0.07 0.40 -0.75 4.34 3.84 1ihuA1 ALA 427 HB3 -0.14 0.01 -0.08 -0.04 1.41 1.16 1ihuA1 VAL 428 H -0.19 0.69 -0.11 -0.55 8.24 8.09 1ihuA1 VAL 428 HA -0.27 -0.00 0.41 -0.75 4.13 3.51 1ihuA1 VAL 428 HB -0.27 0.08 0.03 -0.04 2.12 1.93 1ihuA1 VAL 428 HG13 -0.78 -0.01 -0.18 -0.04 0.97 -0.05 1ihuA1 VAL 428 HG23 -0.20 0.00 -0.00 -0.04 0.95 0.71 1ihuA1 PHE 429 H -0.06 0.54 -0.24 -0.55 8.34 8.02 1ihuA1 PHE 429 HA -0.20 0.01 0.40 -0.75 4.62 4.08 1ihuA1 PHE 429 HB2 -0.14 -0.01 0.10 -0.04 3.15 3.07 1ihuA1 PHE 429 HB3 -0.14 0.13 0.15 -0.04 3.06 3.16 1ihuA1 PHE 429 HD2 -0.02 0.01 -0.04 -0.04 7.28 7.19 1ihuA1 PHE 429 HE2 0.00 0.03 -0.08 -0.04 7.38 7.29 1ihuA1 PHE 429 HZ -0.01 0.04 -0.10 -0.04 7.32 7.22 1ihuA1 GLN 430 H -0.07 0.55 -0.25 -0.55 8.47 8.16 1ihuA1 GLN 430 HA -0.15 0.04 0.33 -0.75 4.36 3.82 1ihuA1 GLN 430 HB2 -0.07 0.11 0.25 -0.04 2.15 2.41 1ihuA1 GLN 430 HB3 -0.05 -0.01 0.00 -0.04 2.02 1.93 1ihuA1 GLN 430 HG2 0.08 -0.06 0.01 -0.04 2.40 2.39 1ihuA1 GLN 430 HG3 -0.02 -0.02 0.03 -0.04 2.39 2.35 1ihuA1 GLN 430 HE21 0.15 0.01 -0.02 -0.04 6.97 7.07 1ihuA1 GLN 430 HE22 0.23 -0.03 -0.01 -0.04 7.69 7.83 1ihuA1 ALA 431 H -0.13 0.34 -0.31 -0.55 8.40 7.75 1ihuA1 ALA 431 HA -0.03 0.06 0.47 -0.75 4.34 4.08 1ihuA1 ALA 431 HB3 -0.04 0.00 0.07 -0.04 1.41 1.41 1ihuA1 PHE 432 H -0.05 0.60 -0.06 -0.55 8.34 8.28 1ihuA1 PHE 432 HA -0.11 -0.04 0.35 -0.75 4.62 4.06 1ihuA1 PHE 432 HB2 -0.16 0.15 0.13 -0.04 3.15 3.23 1ihuA1 PHE 432 HB3 -0.12 -0.03 -0.02 -0.04 3.06 2.85 1ihuA1 PHE 432 HD2 -0.01 0.02 -0.06 -0.04 7.28 7.19 1ihuA1 PHE 432 HE2 -0.02 -0.06 -0.11 -0.04 7.38 7.16 1ihuA1 PHE 432 HZ -0.02 -0.21 -0.37 -0.04 7.32 6.68 1ihuA1 SER 433 H -0.18 0.43 -0.67 -0.55 8.46 7.49 1ihuA1 SER 433 HA -0.22 -0.03 0.35 -0.75 4.49 3.83 1ihuA1 SER 433 HB2 -0.20 0.36 0.12 -0.04 3.95 4.19 1ihuA1 SER 433 HB3 -0.18 -0.06 0.05 -0.04 3.93 3.69 1ihuA1 ARG 434 H -0.05 0.52 -0.37 -0.55 8.46 8.01 1ihuA1 ARG 434 HA -0.04 0.06 0.42 -0.75 4.34 4.02 1ihuA1 ARG 434 HB2 -0.01 -0.05 0.06 -0.04 1.90 1.85 1ihuA1 ARG 434 HB3 -0.02 0.05 0.14 -0.04 1.80 1.93 1ihuA1 ARG 434 HG2 -0.00 0.18 0.12 -0.04 1.67 1.92 1ihuA1 ARG 434 HG3 -0.01 -0.02 -0.14 -0.04 1.67 1.46 1ihuA1 ARG 434 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.13 1ihuA1 ARG 434 HD3 0.02 0.01 0.03 -0.04 3.22 3.23 1ihuA1 VAL 435 H -0.08 0.31 -0.12 -0.55 8.24 7.80 1ihuA1 VAL 435 HA -0.04 0.17 0.77 -0.75 4.13 4.27 1ihuA1 VAL 435 HB -0.24 -0.01 0.08 -0.04 2.12 1.90 1ihuA1 VAL 435 HG13 0.00 -0.00 -0.07 -0.04 0.97 0.85 1ihuA1 VAL 435 HG23 -0.36 0.03 -0.12 -0.04 0.95 0.46 1ihuA1 ILE 436 H -0.10 0.32 -0.30 -0.55 8.25 7.63 1ihuA1 ILE 436 HA -0.10 0.06 0.39 -0.75 4.18 3.77 1ihuA1 ILE 436 HB -0.10 0.12 0.06 -0.04 1.89 1.93 1ihuA1 ILE 436 HG12 -0.06 -0.04 -0.06 -0.04 1.49 1.29 1ihuA1 ILE 436 HG13 -0.10 0.35 -0.15 -0.04 1.21 1.27 1ihuA1 ILE 436 HG23 -0.04 -0.01 -0.06 -0.04 0.93 0.79 1ihuA1 ILE 436 HD13 -0.14 -0.02 -0.13 -0.04 0.88 0.55 1ihuA1 ARG 437 H -0.06 0.22 -0.53 -0.55 8.46 7.54 1ihuA1 ARG 437 HA -0.05 0.11 0.47 -0.75 4.34 4.11 1ihuA1 ARG 437 HB2 -0.03 -0.03 0.03 -0.04 1.90 1.83 1ihuA1 ARG 437 HB3 -0.04 0.02 0.06 -0.04 1.80 1.79 1ihuA1 ARG 437 HG2 -0.04 0.12 -0.02 -0.04 1.67 1.69 1ihuA1 ARG 437 HG3 -0.03 -0.05 -0.02 -0.04 1.67 1.52 1ihuA1 ARG 437 HD2 -0.03 -0.04 0.04 -0.04 3.22 3.15 1ihuA1 ARG 437 HD3 -0.02 0.10 0.10 -0.04 3.22 3.35 1ihuA1 GLU 438 H -0.05 0.49 -0.38 -0.55 8.60 8.11 1ihuA1 GLU 438 HA -0.02 0.05 0.49 -0.75 4.29 4.06 1ihuA1 GLU 438 HB2 -0.01 0.21 0.01 -0.04 2.09 2.26 1ihuA1 GLU 438 HB3 0.03 -0.04 0.00 -0.04 1.99 1.94 1ihuA1 GLU 438 HG2 0.03 -0.03 -0.01 -0.04 2.34 2.29 1ihuA1 GLU 438 HG3 0.01 -0.04 0.03 -0.04 2.34 2.29 1ihuA1 ALA 439 H -0.07 0.33 -0.50 -0.55 8.40 7.61 1ihuA1 ALA 439 HA -0.09 0.18 0.28 -0.75 4.34 3.95 1ihuA1 ALA 439 HB3 -0.10 -0.01 -0.03 -0.04 1.41 1.23 1ihuA1 GLY 440 H -0.10 0.15 -0.72 -0.55 8.43 7.21 1ihuA1 GLY 440 HA2 -0.31 0.10 0.50 -0.51 4.01 3.79 1ihuA1 GLY 440 HA3 -0.11 -0.01 0.25 -0.51 4.01 3.62 1ihuA1 LYS 441 H -0.05 0.26 -0.06 -0.55 8.42 8.01 1ihuA1 LYS 441 HA 0.05 0.18 0.87 -0.75 4.32 4.67 1ihuA1 LYS 441 HB2 -0.00 0.01 0.04 -0.04 1.87 1.87 1ihuA1 LYS 441 HB3 0.01 -0.04 0.11 -0.04 1.79 1.83 1ihuA1 LYS 441 HG2 -0.00 -0.05 -0.00 -0.04 1.46 1.36 1ihuA1 LYS 441 HG3 0.00 0.03 -0.10 -0.04 1.46 1.35 1ihuA1 LYS 441 HD2 -0.03 -0.18 -0.01 -0.04 1.69 1.43 1ihuA1 LYS 441 HD3 -0.02 0.00 0.07 -0.04 1.68 1.70 1ihuA1 LYS 441 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1ihuA1 LYS 441 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.88 1ihuA1 ARG 442 H -0.06 0.37 0.02 -0.55 8.46 8.23 1ihuA1 ARG 442 HA -0.12 0.26 0.66 -0.75 4.34 4.39 1ihuA1 ARG 442 HB2 0.07 0.08 0.10 -0.04 1.90 2.11 1ihuA1 ARG 442 HB3 0.03 0.01 -0.06 -0.04 1.80 1.73 1ihuA1 ARG 442 HG2 0.01 -0.07 -0.17 -0.04 1.67 1.40 1ihuA1 ARG 442 HG3 0.04 0.04 -0.37 -0.04 1.67 1.33 1ihuA1 ARG 442 HD2 0.09 0.01 -0.31 -0.04 3.22 2.96 1ihuA1 ARG 442 HD3 0.04 -0.03 -0.18 -0.04 3.22 3.02 1ihuA1 PHE 443 H 0.14 0.56 0.26 -0.55 8.34 8.74 1ihuA1 PHE 443 HA -0.04 0.34 0.94 -0.75 4.62 5.11 1ihuA1 PHE 443 HB2 -0.00 0.03 0.16 -0.04 3.15 3.29 1ihuA1 PHE 443 HB3 -0.05 -0.06 -0.11 -0.04 3.06 2.80 1ihuA1 PHE 443 HD2 -0.05 0.07 -0.21 -0.04 7.28 7.05 1ihuA1 PHE 443 HE2 -0.58 0.09 -0.19 -0.04 7.38 6.65 1ihuA1 PHE 443 HZ -0.51 0.07 -0.08 -0.04 7.32 6.76 1ihuA1 VAL 444 H 0.06 0.77 0.38 -0.55 8.24 8.89 1ihuA1 VAL 444 HA -0.02 0.24 0.99 -0.75 4.13 4.59 1ihuA1 VAL 444 HB -0.06 0.00 0.19 -0.04 2.12 2.21 1ihuA1 VAL 444 HG13 -0.19 -0.03 -0.16 -0.04 0.97 0.55 1ihuA1 VAL 444 HG23 -0.07 0.01 -0.27 -0.04 0.95 0.58 1ihuA1 VAL 445 H -0.07 0.58 0.31 -0.55 8.24 8.51 1ihuA1 VAL 445 HA -0.05 0.36 1.21 -0.75 4.13 4.89 1ihuA1 VAL 445 HB -0.05 -0.09 0.13 -0.04 2.12 2.07 1ihuA1 VAL 445 HG13 -0.05 0.01 -0.12 -0.04 0.97 0.77 1ihuA1 VAL 445 HG23 -0.04 0.01 -0.24 -0.04 0.95 0.64 1ihuA1 MET 446 H -0.05 0.77 0.45 -0.55 8.47 9.08 1ihuA1 MET 446 HA -0.25 0.18 1.05 -0.75 4.52 4.75 1ihuA1 MET 446 HB2 0.05 0.01 0.19 -0.04 2.15 2.36 1ihuA1 MET 446 HB3 0.15 -0.03 0.12 -0.04 2.03 2.23 1ihuA1 MET 446 HG2 -0.43 -0.01 -0.13 -0.04 2.63 2.02 1ihuA1 MET 446 HG3 -0.11 0.08 -0.15 -0.04 2.56 2.34 1ihuA1 MET 446 HE3 0.12 0.01 -0.09 -0.04 2.10 2.10 1ihuA1 ASP 447 H 0.07 0.24 0.24 -0.55 8.40 8.41 1ihuA1 ASP 447 HA 0.02 0.22 0.87 -0.75 4.63 4.99 1ihuA1 ASP 447 HB2 0.03 -0.19 -0.11 -0.04 2.71 2.40 1ihuA1 ASP 447 HB3 0.02 0.10 0.06 -0.04 2.70 2.84 1ihuA1 THR 448 H 0.21 0.27 -0.11 -0.55 8.28 8.10 1ihuA1 THR 448 HA 0.02 0.17 0.60 -0.75 4.39 4.42 1ihuA1 THR 448 HB 0.03 -0.01 -0.25 -0.04 4.32 4.05 1ihuA1 THR 448 HG23 0.01 -0.02 -0.21 -0.04 1.22 0.97 1ihuA1 ALA 449 H -0.04 0.23 0.20 -0.55 8.40 8.25 1ihuA1 ALA 449 HA -0.03 0.14 0.58 -0.75 4.34 4.28 1ihuA1 ALA 449 HB3 -0.07 0.03 -0.14 -0.04 1.41 1.20 1ihuA1 PRO 450 HA -0.15 -0.03 0.49 -0.51 4.44 4.24 1ihuA1 PRO 450 HB2 -0.30 0.12 -0.10 -0.04 2.28 1.95 1ihuA1 PRO 450 HB3 -0.20 -0.06 -0.03 -0.04 2.02 1.68 1ihuA1 PRO 450 HG2 -0.91 0.12 -0.05 -0.04 2.03 1.15 1ihuA1 PRO 450 HG3 -0.28 0.11 -0.10 -0.04 2.03 1.72 1ihuA1 PRO 450 HD2 -0.74 0.18 0.08 -0.04 3.68 3.15 1ihuA1 PRO 450 HD3 -0.61 0.14 0.17 -0.04 3.65 3.30 1ihuA1 THR 451 H -0.10 -0.02 0.14 -0.55 8.28 7.75 1ihuA1 THR 451 HA -0.07 0.23 0.47 -0.75 4.39 4.26 1ihuA1 THR 451 HB -0.00 0.01 0.18 -0.04 4.32 4.47 1ihuA1 THR 451 HG23 -0.03 0.02 0.09 -0.04 1.22 1.25 1ihuA1 GLY 452 H -0.03 0.17 0.06 -0.55 8.43 8.08 1ihuA1 GLY 452 HA2 -0.06 0.19 0.44 -0.51 4.01 4.07 1ihuA1 GLY 452 HA3 -0.03 0.29 0.13 -0.51 4.01 3.89 1ihuA1 HIS 453 H 0.08 0.00 -0.14 -0.55 8.41 7.81 1ihuA1 HIS 453 HA -0.03 0.19 0.30 -0.75 4.63 4.34 1ihuA1 HIS 453 HB2 -0.03 0.17 0.03 -0.04 3.26 3.40 1ihuA1 HIS 453 HB3 -0.04 -0.20 0.09 -0.04 3.20 3.00 1ihuA1 HIS 453 HD2 -0.04 -0.15 -0.05 -0.04 6.97 6.69 1ihuA1 HIS 453 HE1 -0.01 0.26 0.07 -0.04 7.75 8.02 1ihuA1 THR 454 H -0.04 -0.08 -0.29 -0.55 8.28 7.32 1ihuA1 THR 454 HA -0.33 0.08 0.36 -0.75 4.39 3.74 1ihuA1 THR 454 HB -0.13 0.02 0.04 -0.04 4.32 4.21 1ihuA1 THR 454 HG23 -0.12 0.03 -0.09 -0.04 1.22 1.00 1ihuA1 LEU 455 H -0.13 0.57 -0.34 -0.55 8.37 7.92 1ihuA1 LEU 455 HA -0.13 -0.00 0.32 -0.75 4.35 3.79 1ihuA1 LEU 455 HB2 -0.11 0.08 0.18 -0.04 1.64 1.75 1ihuA1 LEU 455 HB3 -0.08 0.07 -0.04 -0.04 1.64 1.55 1ihuA1 LEU 455 HG -0.13 0.03 -0.09 -0.04 1.64 1.40 1ihuA1 LEU 455 HD13 -0.44 -0.04 -0.11 -0.04 0.93 0.29 1ihuA1 LEU 455 HD23 -0.18 0.03 -0.22 -0.04 0.89 0.48 1ihuA1 LEU 456 H -0.08 0.71 -0.05 -0.55 8.37 8.40 1ihuA1 LEU 456 HA -0.04 0.04 0.32 -0.75 4.35 3.92 1ihuA1 LEU 456 HB2 -0.07 0.08 0.13 -0.04 1.64 1.74 1ihuA1 LEU 456 HB3 -0.03 -0.03 -0.02 -0.04 1.64 1.52 1ihuA1 LEU 456 HG -0.03 0.13 0.03 -0.04 1.64 1.73 1ihuA1 LEU 456 HD13 0.01 -0.03 -0.20 -0.04 0.93 0.67 1ihuA1 LEU 456 HD23 -0.01 0.00 0.02 -0.04 0.89 0.86 1ihuA1 LEU 457 H -0.18 0.40 -0.30 -0.55 8.37 7.74 1ihuA1 LEU 457 HA -0.07 0.02 0.40 -0.75 4.35 3.95 1ihuA1 LEU 457 HB2 -0.32 0.07 0.16 -0.04 1.64 1.51 1ihuA1 LEU 457 HB3 -0.12 0.01 -0.01 -0.04 1.64 1.48 1ihuA1 LEU 457 HG -0.07 -0.02 0.05 -0.04 1.64 1.56 1ihuA1 LEU 457 HD13 -0.09 0.02 -0.08 -0.04 0.93 0.74 1ihuA1 LEU 457 HD23 -0.28 -0.02 -0.05 -0.04 0.89 0.50 1ihuA1 LEU 458 H -0.07 0.62 -0.03 -0.55 8.37 8.34 1ihuA1 LEU 458 HA 0.01 -0.00 0.45 -0.75 4.35 4.05 1ihuA1 LEU 458 HB2 -0.00 0.11 0.10 -0.04 1.64 1.81 1ihuA1 LEU 458 HB3 0.05 -0.01 -0.06 -0.04 1.64 1.58 1ihuA1 LEU 458 HG -0.04 0.06 0.03 -0.04 1.64 1.64 1ihuA1 LEU 458 HD13 0.04 -0.04 -0.08 -0.04 0.93 0.80 1ihuA1 LEU 458 HD23 0.05 -0.01 -0.00 -0.04 0.89 0.89 1ihuA1 ASP 459 H -0.02 0.53 -0.26 -0.55 8.40 8.10 1ihuA1 ASP 459 HA 0.02 0.11 0.48 -0.75 4.63 4.48 1ihuA1 ASP 459 HB2 0.00 -0.06 0.00 -0.04 2.71 2.62 1ihuA1 ASP 459 HB3 -0.01 0.08 0.03 -0.04 2.70 2.76 1ihuA1 ALA 460 H -0.01 0.25 -0.46 -0.55 8.40 7.63 1ihuA1 ALA 460 HA 0.00 -0.04 0.45 -0.75 4.34 3.99 1ihuA1 ALA 460 HB3 -0.01 0.01 0.13 -0.04 1.41 1.50 1ihuA1 THR 461 H 0.01 0.21 -0.27 -0.55 8.28 7.69 1ihuA1 THR 461 HA 0.01 0.10 0.46 -0.75 4.39 4.21 1ihuA1 THR 461 HB 0.02 -0.04 0.03 -0.04 4.32 4.28 1ihuA1 THR 461 HG23 0.03 0.08 0.12 -0.04 1.22 1.42 1ihuA1 THR 480 HA 0.03 -0.03 0.21 -0.75 4.39 3.85 1ihuA1 THR 480 HB 0.08 0.01 -0.15 -0.04 4.32 4.22 1ihuA1 THR 480 HG23 0.05 -0.02 -0.36 -0.04 1.22 0.84 1ihuA1 PRO 481 HA 0.03 0.09 0.51 -0.51 4.44 4.55 1ihuA1 PRO 481 HB2 0.02 -0.06 0.17 -0.04 2.28 2.37 1ihuA1 PRO 481 HB3 -0.00 0.06 0.07 -0.04 2.02 2.11 1ihuA1 PRO 481 HG2 0.11 0.01 0.01 -0.04 2.03 2.13 1ihuA1 PRO 481 HG3 -0.03 0.05 0.04 -0.04 2.03 2.04 1ihuA1 PRO 481 HD2 0.06 0.09 0.08 -0.04 3.68 3.87 1ihuA1 PRO 481 HD3 -0.02 0.16 0.11 -0.04 3.65 3.86 1ihuA1 MET 482 H 0.04 0.54 0.06 -0.55 8.47 8.56 1ihuA1 MET 482 HA 0.05 0.06 0.27 -0.75 4.52 4.14 1ihuA1 MET 482 HB2 0.03 0.11 0.07 -0.04 2.15 2.32 1ihuA1 MET 482 HB3 0.02 -0.05 0.13 -0.04 2.03 2.09 1ihuA1 MET 482 HG2 0.01 0.04 -0.05 -0.04 2.63 2.59 1ihuA1 MET 482 HG3 0.02 0.01 -0.19 -0.04 2.56 2.36 1ihuA1 MET 482 HE3 -0.01 0.02 -0.06 -0.04 2.10 2.01 1ihuA1 MET 483 H 0.02 0.15 -0.01 -0.55 8.47 8.08 1ihuA1 MET 483 HA 0.02 0.10 0.36 -0.75 4.52 4.25 1ihuA1 MET 483 HB2 0.01 -0.03 0.06 -0.04 2.15 2.16 1ihuA1 MET 483 HB3 0.01 0.03 -0.02 -0.04 2.03 2.01 1ihuA1 MET 483 HG2 0.02 0.04 0.04 -0.04 2.63 2.68 1ihuA1 MET 483 HG3 0.02 -0.00 0.07 -0.04 2.56 2.60 1ihuA1 MET 483 HE3 0.01 -0.00 -0.00 -0.04 2.10 2.07 1ihuA1 LEU 484 H 0.02 0.06 -0.46 -0.55 8.37 7.45 1ihuA1 LEU 484 HA 0.00 0.00 0.36 -0.75 4.35 3.96 1ihuA1 LEU 484 HB2 0.00 -0.08 0.05 -0.04 1.64 1.56 1ihuA1 LEU 484 HB3 0.03 0.23 0.10 -0.04 1.64 1.95 1ihuA1 LEU 484 HG 0.00 0.04 -0.26 -0.04 1.64 1.38 1ihuA1 LEU 484 HD13 -0.04 -0.00 -0.01 -0.04 0.93 0.84 1ihuA1 LEU 484 HD23 -0.02 0.00 -0.05 -0.04 0.89 0.78 1ihuA1 LEU 485 H 0.04 0.37 -0.12 -0.55 8.37 8.11 1ihuA1 LEU 485 HA 0.04 -0.00 0.31 -0.75 4.35 3.94 1ihuA1 LEU 485 HB2 0.03 0.13 0.04 -0.04 1.64 1.81 1ihuA1 LEU 485 HB3 0.03 -0.08 -0.05 -0.04 1.64 1.49 1ihuA1 LEU 485 HG 0.11 0.20 0.00 -0.04 1.64 1.92 1ihuA1 LEU 485 HD13 0.08 -0.03 -0.12 -0.04 0.93 0.81 1ihuA1 LEU 485 HD23 0.14 -0.03 -0.10 -0.04 0.89 0.87 1ihuA1 GLN 486 H 0.03 0.32 -0.28 -0.55 8.47 8.00 1ihuA1 GLN 486 HA 0.06 0.07 0.52 -0.75 4.36 4.25 1ihuA1 GLN 486 HB2 0.04 -0.06 0.10 -0.04 2.15 2.18 1ihuA1 GLN 486 HB3 0.06 -0.00 0.10 -0.04 2.02 2.14 1ihuA1 GLN 486 HG2 0.03 0.11 -0.16 -0.04 2.40 2.33 1ihuA1 GLN 486 HG3 0.03 0.05 -0.09 -0.04 2.39 2.34 1ihuA1 GLN 486 HE21 0.02 -0.09 -0.06 -0.04 6.97 6.80 1ihuA1 GLN 486 HE22 0.03 0.03 -0.02 -0.04 7.69 7.69 1ihuA1 ASP 487 H 0.03 0.46 -0.12 -0.55 8.40 8.23 1ihuA1 ASP 487 HA 0.04 0.00 0.52 -0.75 4.63 4.44 1ihuA1 ASP 487 HB2 0.02 0.03 0.15 -0.04 2.71 2.87 1ihuA1 ASP 487 HB3 0.01 0.10 0.24 -0.04 2.70 3.01 1ihuA1 PRO 488 HA 0.11 0.22 0.46 -0.51 4.44 4.72 1ihuA1 PRO 488 HB2 0.08 -0.07 0.07 -0.04 2.28 2.31 1ihuA1 PRO 488 HB3 0.13 0.02 0.14 -0.04 2.02 2.27 1ihuA1 PRO 488 HG2 0.04 -0.06 0.14 -0.04 2.03 2.11 1ihuA1 PRO 488 HG3 0.08 0.14 0.20 -0.04 2.03 2.41 1ihuA1 PRO 488 HD2 0.04 -0.06 0.26 -0.04 3.68 3.89 1ihuA1 PRO 488 HD3 0.06 0.24 0.42 -0.04 3.65 4.32 1ihuA1 GLU 489 H 0.03 -0.04 -0.21 -0.55 8.60 7.84 1ihuA1 GLU 489 HA 0.02 0.12 0.51 -0.75 4.29 4.19 1ihuA1 GLU 489 HB2 0.03 -0.07 0.12 -0.04 2.09 2.13 1ihuA1 GLU 489 HB3 0.01 -0.09 0.12 -0.04 1.99 1.99 1ihuA1 GLU 489 HG2 0.04 -0.05 0.01 -0.04 2.34 2.29 1ihuA1 GLU 489 HG3 0.03 0.10 -0.03 -0.04 2.34 2.40 1ihuA1 ARG 490 H -0.02 -0.05 -0.01 -0.55 8.46 7.84 1ihuA1 ARG 490 HA -0.11 0.03 0.33 -0.75 4.34 3.84 1ihuA1 ARG 490 HB2 -0.03 0.20 0.15 -0.04 1.90 2.18 1ihuA1 ARG 490 HB3 -0.07 -0.06 0.03 -0.04 1.80 1.67 1ihuA1 ARG 490 HG2 -0.07 0.00 0.06 -0.04 1.67 1.63 1ihuA1 ARG 490 HG3 -0.02 -0.06 0.09 -0.04 1.67 1.63 1ihuA1 ARG 490 HD2 -0.05 -0.04 0.01 -0.04 3.22 3.10 1ihuA1 ARG 490 HD3 -0.04 -0.03 0.02 -0.04 3.22 3.14 1ihuA1 THR 491 H -0.01 0.50 -0.24 -0.55 8.28 7.98 1ihuA1 THR 491 HA -0.04 0.19 1.11 -0.75 4.39 4.89 1ihuA1 THR 491 HB 0.02 0.26 0.05 -0.04 4.32 4.61 1ihuA1 THR 491 HG23 0.02 -0.09 -0.19 -0.04 1.22 0.92 1ihuA1 LYS 492 H -0.07 0.64 0.31 -0.55 8.42 8.75 1ihuA1 LYS 492 HA 0.01 0.19 0.97 -0.75 4.32 4.73 1ihuA1 LYS 492 HB2 -0.32 -0.02 0.18 -0.04 1.87 1.68 1ihuA1 LYS 492 HB3 -0.48 -0.12 0.01 -0.04 1.79 1.16 1ihuA1 LYS 492 HG2 -0.72 0.07 0.05 -0.04 1.46 0.82 1ihuA1 LYS 492 HG3 -0.33 0.17 -0.30 -0.04 1.46 0.96 1ihuA1 LYS 492 HD2 -0.68 -0.02 -0.03 -0.04 1.69 0.92 1ihuA1 LYS 492 HD3 -2.24 -0.12 -0.04 -0.04 1.68 -0.76 1ihuA1 LYS 492 HE2 -0.45 -0.02 0.02 -0.04 2.99 2.50 1ihuA1 LYS 492 HE3 -0.54 -0.05 0.02 -0.04 2.99 2.38 1ihuA1 VAL 493 H 0.15 0.27 0.14 -0.55 8.24 8.25 1ihuA1 VAL 493 HA 0.05 0.15 0.80 -0.75 4.13 4.37 1ihuA1 VAL 493 HB 0.11 -0.03 0.04 -0.04 2.12 2.20 1ihuA1 VAL 493 HG13 0.02 -0.01 -0.22 -0.04 0.97 0.72 1ihuA1 VAL 493 HG23 0.04 0.03 -0.14 -0.04 0.95 0.84 1ihuA1 LEU 494 H 0.04 0.80 0.39 -0.55 8.37 9.06 1ihuA1 LEU 494 HA 0.16 0.29 0.98 -0.75 4.35 5.02 1ihuA1 LEU 494 HB2 0.04 -0.05 0.01 -0.04 1.64 1.61 1ihuA1 LEU 494 HB3 0.07 -0.04 -0.16 -0.04 1.64 1.48 1ihuA1 LEU 494 HG 0.15 0.07 -0.32 -0.04 1.64 1.50 1ihuA1 LEU 494 HD13 0.05 -0.01 -0.20 -0.04 0.93 0.73 1ihuA1 LEU 494 HD23 0.38 0.01 -0.22 -0.04 0.89 1.02 1ihuA1 LEU 495 H -0.08 0.66 0.36 -0.55 8.37 8.75 1ihuA1 LEU 495 HA -0.25 0.16 0.92 -0.75 4.35 4.42 1ihuA1 LEU 495 HB2 -1.05 0.09 0.14 -0.04 1.64 0.78 1ihuA1 LEU 495 HB3 -1.23 -0.05 -0.07 -0.04 1.64 0.25 1ihuA1 LEU 495 HG -0.38 -0.08 -0.09 -0.04 1.64 1.06 1ihuA1 LEU 495 HD13 -0.09 0.03 -0.28 -0.04 0.93 0.54 1ihuA1 LEU 495 HD23 -0.44 0.00 -0.06 -0.04 0.89 0.35 1ihuA1 VAL 496 H -0.19 0.86 0.44 -0.55 8.24 8.80 1ihuA1 VAL 496 HA -0.08 0.23 0.98 -0.75 4.13 4.50 1ihuA1 VAL 496 HB -0.08 -0.11 -0.00 -0.04 2.12 1.89 1ihuA1 VAL 496 HG13 -0.03 -0.03 -0.31 -0.04 0.97 0.56 1ihuA1 VAL 496 HG23 -0.04 0.01 -0.16 -0.04 0.95 0.71 1ihuA1 THR 497 H -0.04 0.83 0.42 -0.55 8.28 8.94 1ihuA1 THR 497 HA -0.08 0.03 0.63 -0.75 4.39 4.21 1ihuA1 THR 497 HB -0.27 0.04 -0.28 -0.04 4.32 3.77 1ihuA1 THR 497 HG23 0.16 0.04 -0.24 -0.04 1.22 1.14 1ihuA1 LEU 498 H 0.02 0.12 0.15 -0.55 8.37 8.11 1ihuA1 LEU 498 HA 0.03 0.47 0.93 -0.75 4.35 5.02 1ihuA1 LEU 498 HB2 0.02 -0.16 0.03 -0.04 1.64 1.48 1ihuA1 LEU 498 HB3 0.02 0.13 0.04 -0.04 1.64 1.78 1ihuA1 LEU 498 HG -0.01 -0.19 -0.33 -0.04 1.64 1.07 1ihuA1 LEU 498 HD13 -0.00 -0.01 -0.08 -0.04 0.93 0.80 1ihuA1 LEU 498 HD23 0.01 0.10 -0.09 -0.04 0.89 0.86 1ihuA1 PRO 499 HA 0.07 0.11 0.41 -0.51 4.44 4.52 1ihuA1 PRO 499 HB2 0.04 -0.02 0.25 -0.04 2.28 2.51 1ihuA1 PRO 499 HB3 0.05 0.04 0.07 -0.04 2.02 2.13 1ihuA1 PRO 499 HG2 0.03 -0.02 0.08 -0.04 2.03 2.08 1ihuA1 PRO 499 HG3 0.03 -0.05 0.08 -0.04 2.03 2.05 1ihuA1 PRO 499 HD2 0.03 0.16 0.20 -0.04 3.68 4.03 1ihuA1 PRO 499 HD3 0.04 0.25 -0.01 -0.04 3.65 3.89 1ihuA1 GLU 500 H 0.05 0.62 -0.40 -0.55 8.60 8.32 1ihuA1 GLU 500 HA 0.03 0.23 0.87 -0.75 4.29 4.66 1ihuA1 GLU 500 HB2 0.02 -0.06 -0.08 -0.04 2.09 1.94 1ihuA1 GLU 500 HB3 0.02 -0.09 0.03 -0.04 1.99 1.90 1ihuA1 GLU 500 HG2 0.02 0.06 -0.10 -0.04 2.34 2.28 1ihuA1 GLU 500 HG3 0.03 -0.01 -0.72 -0.04 2.34 1.59 1ihuA1 THR 501 H 0.02 0.19 0.14 -0.55 8.28 8.08 1ihuA1 THR 501 HA 0.04 0.15 0.33 -0.75 4.39 4.16 1ihuA1 THR 501 HB 0.02 0.04 0.01 -0.04 4.32 4.35 1ihuA1 THR 501 HG23 0.02 0.05 0.07 -0.04 1.22 1.31 1ihuA1 THR 502 H 0.02 0.10 0.05 -0.55 8.28 7.90 1ihuA1 THR 502 HA 0.02 0.08 0.42 -0.75 4.39 4.15 1ihuA1 THR 502 HB 0.01 0.08 0.02 -0.04 4.32 4.38 1ihuA1 THR 502 HG23 0.01 -0.03 0.00 -0.04 1.22 1.17 1ihuA1 PRO 503 HA -0.01 0.00 0.43 -0.51 4.44 4.35 1ihuA1 PRO 503 HB2 0.02 0.16 0.06 -0.04 2.28 2.49 1ihuA1 PRO 503 HB3 -0.00 0.02 0.08 -0.04 2.02 2.07 1ihuA1 PRO 503 HG2 0.01 0.10 -0.06 -0.04 2.03 2.05 1ihuA1 PRO 503 HG3 0.00 0.13 -0.14 -0.04 2.03 1.99 1ihuA1 PRO 503 HD2 0.02 0.04 -0.49 -0.04 3.68 3.21 1ihuA1 PRO 503 HD3 0.01 -0.05 -0.04 -0.04 3.65 3.53 1ihuA1 VAL 504 H 0.05 0.56 -0.22 -0.55 8.24 8.08 1ihuA1 VAL 504 HA 0.16 0.03 0.49 -0.75 4.13 4.05 1ihuA1 VAL 504 HB 0.10 0.11 0.17 -0.04 2.12 2.46 1ihuA1 VAL 504 HG13 0.20 -0.00 -0.17 -0.04 0.97 0.96 1ihuA1 VAL 504 HG23 0.15 0.03 0.05 -0.04 0.95 1.13 1ihuA1 LEU 505 H 0.05 0.50 0.03 -0.55 8.37 8.40 1ihuA1 LEU 505 HA 0.02 0.09 0.47 -0.75 4.35 4.18 1ihuA1 LEU 505 HB2 0.04 0.06 0.12 -0.04 1.64 1.82 1ihuA1 LEU 505 HB3 0.03 0.03 0.23 -0.04 1.64 1.88 1ihuA1 LEU 505 HG 0.02 -0.04 -0.23 -0.04 1.64 1.34 1ihuA1 LEU 505 HD13 0.04 0.01 0.02 -0.04 0.93 0.95 1ihuA1 LEU 505 HD23 0.02 -0.03 -0.03 -0.04 0.89 0.82 1ihuA1 GLU 506 H 0.00 0.65 -0.07 -0.55 8.60 8.63 1ihuA1 GLU 506 HA -0.01 0.00 0.47 -0.75 4.29 3.99 1ihuA1 GLU 506 HB2 -0.03 0.12 0.18 -0.04 2.09 2.31 1ihuA1 GLU 506 HB3 -0.04 -0.07 0.07 -0.04 1.99 1.92 1ihuA1 GLU 506 HG2 -0.01 -0.02 0.07 -0.04 2.34 2.34 1ihuA1 GLU 506 HG3 0.00 0.13 0.08 -0.04 2.34 2.50 1ihuA1 ALA 507 H -0.05 0.48 -0.21 -0.55 8.40 8.08 1ihuA1 ALA 507 HA -0.24 -0.04 0.50 -0.75 4.34 3.80 1ihuA1 ALA 507 HB3 -0.51 0.05 0.10 -0.04 1.41 1.01 1ihuA1 ALA 508 H 0.05 0.55 -0.12 -0.55 8.40 8.34 1ihuA1 ALA 508 HA 0.32 0.09 0.45 -0.75 4.34 4.45 1ihuA1 ALA 508 HB3 -0.17 0.04 0.13 -0.04 1.41 1.36 1ihuA1 ASN 509 H 0.01 0.51 -0.14 -0.55 8.53 8.35 1ihuA1 ASN 509 HA 0.02 0.07 0.48 -0.75 4.76 4.58 1ihuA1 ASN 509 HB2 -0.01 0.06 0.17 -0.04 2.88 3.06 1ihuA1 ASN 509 HB3 -0.00 -0.07 0.05 -0.04 2.79 2.73 1ihuA1 ASN 509 HD21 0.01 -0.03 -0.04 -0.04 7.03 6.93 1ihuA1 ASN 509 HD22 0.00 -0.08 -0.01 -0.04 7.74 7.62 1ihuA1 LEU 510 H -0.04 0.42 -0.24 -0.55 8.37 7.96 1ihuA1 LEU 510 HA -0.04 -0.07 0.49 -0.75 4.35 3.97 1ihuA1 LEU 510 HB2 -0.10 0.17 0.26 -0.04 1.64 1.92 1ihuA1 LEU 510 HB3 -0.11 0.08 -0.02 -0.04 1.64 1.55 1ihuA1 LEU 510 HG -0.08 -0.03 0.03 -0.04 1.64 1.53 1ihuA1 LEU 510 HD13 -0.05 -0.01 0.04 -0.04 0.93 0.86 1ihuA1 LEU 510 HD23 -0.11 0.00 -0.07 -0.04 0.89 0.67 1ihuA1 GLN 511 H 0.02 0.47 -0.22 -0.55 8.47 8.19 1ihuA1 GLN 511 HA 0.04 0.04 0.50 -0.75 4.36 4.18 1ihuA1 GLN 511 HB2 0.26 -0.02 0.11 -0.04 2.15 2.45 1ihuA1 GLN 511 HB3 0.26 0.11 0.26 -0.04 2.02 2.60 1ihuA1 GLN 511 HG2 0.18 0.00 -0.13 -0.04 2.40 2.41 1ihuA1 GLN 511 HG3 0.16 -0.04 0.03 -0.04 2.39 2.49 1ihuA1 GLN 511 HE21 0.10 0.65 0.19 -0.04 6.97 7.87 1ihuA1 GLN 511 HE22 0.24 -0.11 0.09 -0.04 7.69 7.88 1ihuA1 ALA 512 H 0.06 0.59 0.02 -0.55 8.40 8.52 1ihuA1 ALA 512 HA 0.04 0.07 0.42 -0.75 4.34 4.12 1ihuA1 ALA 512 HB3 0.03 0.02 0.13 -0.04 1.41 1.54 1ihuA1 ASP 513 H 0.00 0.40 -0.33 -0.55 8.40 7.92 1ihuA1 ASP 513 HA -0.00 0.06 0.42 -0.75 4.63 4.35 1ihuA1 ASP 513 HB2 -0.01 0.16 0.19 -0.04 2.71 3.01 1ihuA1 ASP 513 HB3 -0.01 0.06 0.18 -0.04 2.70 2.88 1ihuA1 LEU 514 H -0.02 0.51 -0.05 -0.55 8.37 8.27 1ihuA1 LEU 514 HA -0.04 -0.11 0.54 -0.75 4.35 4.00 1ihuA1 LEU 514 HB2 -0.01 0.14 0.24 -0.04 1.64 1.96 1ihuA1 LEU 514 HB3 -0.03 0.14 0.01 -0.04 1.64 1.72 1ihuA1 LEU 514 HG -0.04 -0.17 0.09 -0.04 1.64 1.48 1ihuA1 LEU 514 HD13 -0.04 -0.01 -0.11 -0.04 0.93 0.74 1ihuA1 LEU 514 HD23 -0.06 0.01 -0.08 -0.04 0.89 0.72 1ihuA1 GLU 515 H -0.04 0.55 -0.16 -0.55 8.60 8.40 1ihuA1 GLU 515 HA -0.27 0.09 0.35 -0.75 4.29 3.71 1ihuA1 GLU 515 HB2 -0.04 0.12 0.23 -0.04 2.09 2.36 1ihuA1 GLU 515 HB3 -0.10 -0.08 0.01 -0.04 1.99 1.78 1ihuA1 GLU 515 HG2 -0.32 -0.05 -0.00 -0.04 2.34 1.93 1ihuA1 GLU 515 HG3 -0.08 0.11 0.10 -0.04 2.34 2.43 1ihuA1 ARG 516 H -0.03 0.37 -0.17 -0.55 8.46 8.07 1ihuA1 ARG 516 HA -0.01 0.01 0.36 -0.75 4.34 3.95 1ihuA1 ARG 516 HB2 -0.00 0.10 0.03 -0.04 1.90 1.99 1ihuA1 ARG 516 HB3 0.00 -0.05 0.05 -0.04 1.80 1.76 1ihuA1 ARG 516 HG2 0.01 -0.04 0.04 -0.04 1.67 1.63 1ihuA1 ARG 516 HG3 -0.00 0.25 0.11 -0.04 1.67 1.99 1ihuA1 ARG 516 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.12 1ihuA1 ARG 516 HD3 0.01 -0.09 0.06 -0.04 3.22 3.16 1ihuA1 ALA 517 H -0.04 0.33 -0.57 -0.55 8.40 7.58 1ihuA1 ALA 517 HA -0.01 0.12 0.73 -0.75 4.34 4.42 1ihuA1 ALA 517 HB3 -0.03 -0.02 0.12 -0.04 1.41 1.44 1ihuA1 GLY 518 H -0.05 0.54 -0.45 -0.55 8.43 7.92 1ihuA1 GLY 518 HA2 -0.02 0.01 0.27 -0.51 4.01 3.76 1ihuA1 GLY 518 HA3 0.02 0.00 0.41 -0.51 4.01 3.92 1ihuA1 ILE 519 H -0.09 0.43 -0.20 -0.55 8.25 7.84 1ihuA1 ILE 519 HA 0.05 0.26 0.84 -0.75 4.18 4.58 1ihuA1 ILE 519 HB -0.03 -0.06 -0.05 -0.04 1.89 1.71 1ihuA1 ILE 519 HG12 0.02 0.19 -0.47 -0.04 1.49 1.19 1ihuA1 ILE 519 HG13 0.00 0.09 -0.60 -0.04 1.21 0.66 1ihuA1 ILE 519 HG23 0.03 -0.00 -0.30 -0.04 0.93 0.61 1ihuA1 ILE 519 HD13 -0.03 -0.05 -0.16 -0.04 0.88 0.60 1ihuA1 HIS 520 H 0.22 0.31 0.04 -0.55 8.41 8.43 1ihuA1 HIS 520 HA 0.08 0.15 0.81 -0.75 4.63 4.92 1ihuA1 HIS 520 HB2 0.08 0.04 0.12 -0.04 3.26 3.47 1ihuA1 HIS 520 HB3 0.08 0.05 -0.03 -0.04 3.20 3.25 1ihuA1 HIS 520 HD2 0.05 0.14 -0.13 -0.04 6.97 6.98 1ihuA1 HIS 520 HE1 0.03 -0.05 -0.04 -0.04 7.75 7.65 1ihuA1 PRO 521 HA 0.18 -0.02 0.45 -0.51 4.44 4.54 1ihuA1 PRO 521 HB2 0.34 0.01 0.05 -0.04 2.28 2.64 1ihuA1 PRO 521 HB3 0.16 -0.02 -0.02 -0.04 2.02 2.10 1ihuA1 PRO 521 HG2 0.19 -0.05 0.07 -0.04 2.03 2.21 1ihuA1 PRO 521 HG3 0.08 -0.01 -0.01 -0.04 2.03 2.06 1ihuA1 PRO 521 HD2 0.18 0.08 0.19 -0.04 3.68 4.09 1ihuA1 PRO 521 HD3 0.07 0.33 0.25 -0.04 3.65 4.25 1ihuA1 TRP 522 H 0.36 0.31 0.42 -0.55 7.97 8.52 1ihuA1 TRP 522 HA 0.08 0.08 0.53 -0.75 4.62 4.55 1ihuA1 TRP 522 HB2 0.06 0.04 0.26 -0.04 3.23 3.54 1ihuA1 TRP 522 HB3 0.06 -0.02 0.02 -0.04 3.23 3.24 1ihuA1 TRP 522 HD1 0.04 0.07 0.11 -0.04 7.22 7.40 1ihuA1 TRP 522 HE1 0.03 -0.02 0.01 -0.04 10.20 10.18 1ihuA1 TRP 522 HE3 0.04 -0.02 -0.30 -0.04 7.59 7.27 1ihuA1 TRP 522 HZ2 0.02 0.01 -0.10 -0.04 7.44 7.33 1ihuA1 TRP 522 HZ3 0.01 -0.09 -0.15 -0.04 7.13 6.86 1ihuA1 TRP 522 HH2 0.00 -0.01 -0.08 -0.04 7.19 7.06 1ihuA1 GLY 523 H 0.33 0.34 0.13 -0.55 8.43 8.68 1ihuA1 GLY 523 HA2 0.05 0.07 0.61 -0.51 4.01 4.23 1ihuA1 GLY 523 HA3 0.09 0.01 0.30 -0.51 4.01 3.89 1ihuA1 TRP 524 H 0.26 0.81 0.40 -0.55 7.97 8.89 1ihuA1 TRP 524 HA 0.03 0.18 1.12 -0.75 4.62 5.20 1ihuA1 TRP 524 HB2 0.01 0.04 0.04 -0.04 3.23 3.27 1ihuA1 TRP 524 HB3 0.01 -0.06 -0.13 -0.04 3.23 3.02 1ihuA1 TRP 524 HD1 0.02 -0.05 -0.55 -0.04 7.22 6.60 1ihuA1 TRP 524 HE1 0.02 0.06 -0.08 -0.04 10.20 10.16 1ihuA1 TRP 524 HE3 0.01 -0.02 -0.17 -0.04 7.59 7.37 1ihuA1 TRP 524 HZ2 -0.08 0.03 -0.12 -0.04 7.44 7.23 1ihuA1 TRP 524 HZ3 -0.07 -0.05 -0.05 -0.04 7.13 6.91 1ihuA1 TRP 524 HH2 -0.35 -0.03 -0.14 -0.04 7.19 6.64 1ihuA1 ILE 525 H 0.07 0.84 0.32 -0.55 8.25 8.94 1ihuA1 ILE 525 HA 0.11 0.15 0.99 -0.75 4.18 4.68 1ihuA1 ILE 525 HB 0.02 -0.06 0.05 -0.04 1.89 1.86 1ihuA1 ILE 525 HG12 0.09 0.05 -0.24 -0.04 1.49 1.35 1ihuA1 ILE 525 HG13 0.10 -0.01 -0.46 -0.04 1.21 0.80 1ihuA1 ILE 525 HG23 0.04 -0.02 -0.31 -0.04 0.93 0.60 1ihuA1 ILE 525 HD13 0.05 -0.00 -0.20 -0.04 0.88 0.68 1ihuA1 ILE 526 H 0.10 0.75 0.20 -0.55 8.25 8.75 1ihuA1 ILE 526 HA 0.09 0.03 0.51 -0.75 4.18 4.05 1ihuA1 ILE 526 HB 0.07 0.04 0.22 -0.04 1.89 2.18 1ihuA1 ILE 526 HG12 0.20 -0.04 -0.21 -0.04 1.49 1.39 1ihuA1 ILE 526 HG13 0.16 0.04 -0.10 -0.04 1.21 1.27 1ihuA1 ILE 526 HG23 0.07 -0.02 -0.25 -0.04 0.93 0.69 1ihuA1 ILE 526 HD13 0.08 -0.00 -0.09 -0.04 0.88 0.83 1ihuA1 ASN 527 H 0.03 0.78 0.34 -0.55 8.53 9.13 1ihuA1 ASN 527 HA 0.02 0.05 0.69 -0.75 4.76 4.77 1ihuA1 ASN 527 HB2 0.01 -0.05 0.01 -0.04 2.88 2.81 1ihuA1 ASN 527 HB3 0.00 0.16 0.13 -0.04 2.79 3.04 1ihuA1 ASN 527 HD21 0.00 -0.15 0.03 -0.04 7.03 6.88 1ihuA1 ASN 527 HD22 -0.00 0.52 0.26 -0.04 7.74 8.48 1ihuA1 ASN 528 H 0.02 0.12 0.01 -0.55 8.53 8.13 1ihuA1 ASN 528 HA 0.02 -0.01 0.08 -0.75 4.76 4.10 1ihuA1 ASN 528 HB2 0.02 0.12 -0.01 -0.04 2.88 2.97 1ihuA1 ASN 528 HB3 0.02 -0.08 0.13 -0.04 2.79 2.82 1ihuA1 ASN 528 HD21 0.01 -0.02 -0.00 -0.04 7.03 6.98 1ihuA1 ASN 528 HD22 0.01 -0.06 0.03 -0.04 7.74 7.68 1ihuA1 SER 529 H 0.02 0.79 0.26 -0.55 8.46 8.98 1ihuA1 SER 529 HA 0.03 0.18 0.91 -0.75 4.49 4.85 1ihuA1 SER 529 HB2 0.03 0.12 -0.10 -0.04 3.95 3.96 1ihuA1 SER 529 HB3 0.03 0.05 -0.16 -0.04 3.93 3.81 1ihuA1 LEU 530 H 0.02 0.19 0.21 -0.55 8.37 8.25 1ihuA1 LEU 530 HA 0.02 0.12 0.80 -0.75 4.35 4.54 1ihuA1 LEU 530 HB2 0.02 0.02 0.12 -0.04 1.64 1.76 1ihuA1 LEU 530 HB3 0.02 0.08 -0.02 -0.04 1.64 1.68 1ihuA1 LEU 530 HG 0.02 0.02 -0.11 -0.04 1.64 1.53 1ihuA1 LEU 530 HD13 0.03 0.02 -0.03 -0.04 0.93 0.91 1ihuA1 LEU 530 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.82 1ihuA1 SER 531 H 0.02 0.04 0.16 -0.55 8.46 8.14 1ihuA1 SER 531 HA 0.02 0.16 0.42 -0.75 4.49 4.33 1ihuA1 SER 531 HB2 0.01 0.11 0.12 -0.04 3.95 4.15 1ihuA1 SER 531 HB3 0.02 0.12 0.17 -0.04 3.93 4.20 1ihuA1 ILE 532 H 0.02 -0.12 -0.60 -0.55 8.25 7.01 1ihuA1 ILE 532 HA 0.02 0.20 0.55 -0.75 4.18 4.20 1ihuA1 ILE 532 HB 0.02 -0.01 -0.10 -0.04 1.89 1.76 1ihuA1 ILE 532 HG12 0.02 -0.02 -0.01 -0.04 1.49 1.43 1ihuA1 ILE 532 HG13 0.02 0.04 0.05 -0.04 1.21 1.29 1ihuA1 ILE 532 HG23 0.02 -0.07 -0.42 -0.04 0.93 0.42 1ihuA1 ILE 532 HD13 0.02 -0.04 -0.14 -0.04 0.88 0.68 1ihuA1 ALA 533 H 0.02 0.26 -0.41 -0.55 8.40 7.73 1ihuA1 ALA 533 HA 0.02 0.11 0.71 -0.75 4.34 4.43 1ihuA1 ALA 533 HB3 0.02 -0.02 0.14 -0.04 1.41 1.50 1ihuA1 ASP 534 H 0.02 0.12 0.15 -0.55 8.40 8.14 1ihuA1 ASP 534 HA 0.02 0.28 0.92 -0.75 4.63 5.09 1ihuA1 ASP 534 HB2 0.02 -0.05 0.00 -0.04 2.71 2.63 1ihuA1 ASP 534 HB3 0.02 0.11 0.03 -0.04 2.70 2.81 1ihuA1 THR 535 H 0.01 0.49 0.20 -0.55 8.28 8.44 1ihuA1 THR 535 HA 0.01 -0.01 0.70 -0.75 4.39 4.34 1ihuA1 THR 535 HB 0.02 0.04 -0.10 -0.04 4.32 4.24 1ihuA1 THR 535 HG23 0.02 0.06 -0.20 -0.04 1.22 1.05 1ihuA1 ARG 536 H 0.01 0.02 0.23 -0.55 8.46 8.16 1ihuA1 ARG 536 HA 0.00 0.27 0.83 -0.75 4.34 4.69 1ihuA1 ARG 536 HB2 -0.00 0.09 0.13 -0.04 1.90 2.08 1ihuA1 ARG 536 HB3 -0.00 0.05 0.16 -0.04 1.80 1.97 1ihuA1 ARG 536 HG2 0.00 0.11 -0.10 -0.04 1.67 1.64 1ihuA1 ARG 536 HG3 0.01 -0.14 -0.11 -0.04 1.67 1.38 1ihuA1 ARG 536 HD2 0.00 -0.02 0.00 -0.04 3.22 3.17 1ihuA1 ARG 536 HD3 -0.00 0.04 0.02 -0.04 3.22 3.24 1ihuA1 SER 537 H 0.01 -0.15 0.06 -0.55 8.46 7.83 1ihuA1 SER 537 HA -0.01 0.28 0.49 -0.75 4.49 4.50 1ihuA1 SER 537 HB2 0.01 0.11 0.14 -0.04 3.95 4.17 1ihuA1 SER 537 HB3 0.02 -0.10 0.14 -0.04 3.93 3.94 1ihuA1 PRO 538 HA -0.00 0.13 0.16 -0.51 4.44 4.21 1ihuA1 PRO 538 HB2 -0.01 0.03 0.14 -0.04 2.28 2.40 1ihuA1 PRO 538 HB3 -0.01 0.09 0.22 -0.04 2.02 2.29 1ihuA1 PRO 538 HG2 -0.02 -0.08 0.17 -0.04 2.03 2.06 1ihuA1 PRO 538 HG3 -0.02 0.09 0.15 -0.04 2.03 2.21 1ihuA1 PRO 538 HD2 -0.02 0.09 0.32 -0.04 3.68 4.03 1ihuA1 PRO 538 HD3 -0.01 0.32 0.32 -0.04 3.65 4.24 1ihuA1 LEU 539 H -0.00 0.14 -0.13 -0.55 8.37 7.83 1ihuA1 LEU 539 HA 0.01 0.12 0.44 -0.75 4.35 4.16 1ihuA1 LEU 539 HB2 -0.00 0.05 0.10 -0.04 1.64 1.75 1ihuA1 LEU 539 HB3 0.01 -0.09 0.07 -0.04 1.64 1.59 1ihuA1 LEU 539 HG 0.03 -0.02 -0.28 -0.04 1.64 1.33 1ihuA1 LEU 539 HD13 0.02 0.02 -0.14 -0.04 0.93 0.79 1ihuA1 LEU 539 HD23 0.04 0.01 -0.02 -0.04 0.89 0.88 1ihuA1 LEU 540 H 0.02 0.04 -0.30 -0.55 8.37 7.59 1ihuA1 LEU 540 HA 0.03 0.05 0.34 -0.75 4.35 4.01 1ihuA1 LEU 540 HB2 0.02 0.06 0.04 -0.04 1.64 1.73 1ihuA1 LEU 540 HB3 0.02 0.05 -0.10 -0.04 1.64 1.58 1ihuA1 LEU 540 HG 0.03 -0.10 -0.02 -0.04 1.64 1.51 1ihuA1 LEU 540 HD13 0.04 0.02 -0.05 -0.04 0.93 0.90 1ihuA1 LEU 540 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 1ihuA1 ARG 541 H 0.01 0.61 -0.30 -0.55 8.46 8.22 1ihuA1 ARG 541 HA 0.01 0.05 0.37 -0.75 4.34 4.02 1ihuA1 ARG 541 HB2 0.01 0.07 0.10 -0.04 1.90 2.03 1ihuA1 ARG 541 HB3 0.01 0.01 0.08 -0.04 1.80 1.86 1ihuA1 ARG 541 HG2 0.01 0.05 -0.00 -0.04 1.67 1.69 1ihuA1 ARG 541 HG3 0.01 -0.02 -0.27 -0.04 1.67 1.35 1ihuA1 ARG 541 HD2 0.00 -0.03 -0.10 -0.04 3.22 3.06 1ihuA1 ARG 541 HD3 0.01 -0.00 0.03 -0.04 3.22 3.21 1ihuA1 MET 542 H 0.01 0.44 -0.17 -0.55 8.47 8.20 1ihuA1 MET 542 HA 0.01 0.01 0.49 -0.75 4.52 4.27 1ihuA1 MET 542 HB2 0.01 0.11 0.32 -0.04 2.15 2.54 1ihuA1 MET 542 HB3 0.01 0.13 0.28 -0.04 2.03 2.41 1ihuA1 MET 542 HG2 0.01 -0.15 0.05 -0.04 2.63 2.50 1ihuA1 MET 542 HG3 0.01 0.34 0.09 -0.04 2.56 2.95 1ihuA1 MET 542 HE3 0.00 0.01 0.08 -0.04 2.10 2.14 1ihuA1 ARG 543 H 0.02 0.43 -0.04 -0.55 8.46 8.32 1ihuA1 ARG 543 HA 0.02 0.07 0.51 -0.75 4.34 4.19 1ihuA1 ARG 543 HB2 0.02 0.10 0.19 -0.04 1.90 2.17 1ihuA1 ARG 543 HB3 0.02 -0.08 0.02 -0.04 1.80 1.72 1ihuA1 ARG 543 HG2 0.03 0.16 -0.02 -0.04 1.67 1.80 1ihuA1 ARG 543 HG3 0.03 -0.09 -0.05 -0.04 1.67 1.53 1ihuA1 ARG 543 HD2 0.02 0.08 -0.06 -0.04 3.22 3.21 1ihuA1 ARG 543 HD3 0.03 0.13 -0.08 -0.04 3.22 3.25 1ihuA1 ALA 544 H 0.02 0.67 -0.05 -0.55 8.40 8.50 1ihuA1 ALA 544 HA 0.02 -0.20 0.41 -0.75 4.34 3.81 1ihuA1 ALA 544 HB3 0.02 0.06 0.00 -0.04 1.41 1.45 1ihuA1 GLN 545 H 0.01 0.43 -0.41 -0.55 8.47 7.95 1ihuA1 GLN 545 HA 0.01 0.01 0.46 -0.75 4.36 4.09 1ihuA1 GLN 545 HB2 0.01 0.07 0.15 -0.04 2.15 2.33 1ihuA1 GLN 545 HB3 0.01 0.23 0.19 -0.04 2.02 2.40 1ihuA1 GLN 545 HG2 0.00 -0.03 -0.08 -0.04 2.40 2.26 1ihuA1 GLN 545 HG3 0.00 -0.05 0.08 -0.04 2.39 2.39 1ihuA1 GLN 545 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.91 1ihuA1 GLN 545 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 1ihuA1 GLN 546 H 0.01 0.40 -0.12 -0.55 8.47 8.21 1ihuA1 GLN 546 HA 0.01 0.00 0.51 -0.75 4.36 4.12 1ihuA1 GLN 546 HB2 0.01 0.17 0.23 -0.04 2.15 2.52 1ihuA1 GLN 546 HB3 0.01 -0.16 0.16 -0.04 2.02 1.99 1ihuA1 GLN 546 HG2 0.01 0.41 0.25 -0.04 2.40 3.03 1ihuA1 GLN 546 HG3 0.01 -0.07 0.05 -0.04 2.39 2.35 1ihuA1 GLN 546 HE21 0.00 -0.07 0.05 -0.04 6.97 6.91 1ihuA1 GLN 546 HE22 0.00 0.18 0.10 -0.04 7.69 7.93 1ihuA1 GLU 547 H 0.02 0.38 -0.41 -0.55 8.60 8.04 1ihuA1 GLU 547 HA 0.02 0.11 0.55 -0.75 4.29 4.22 1ihuA1 GLU 547 HB2 0.02 0.25 0.19 -0.04 2.09 2.51 1ihuA1 GLU 547 HB3 0.03 -0.12 0.11 -0.04 1.99 1.97 1ihuA1 GLU 547 HG2 0.02 0.08 0.12 -0.04 2.34 2.52 1ihuA1 GLU 547 HG3 0.02 0.21 0.10 -0.04 2.34 2.64 1ihuA1 LEU 548 H 0.01 0.39 -0.16 -0.55 8.37 8.07 1ihuA1 LEU 548 HA 0.01 -0.04 0.33 -0.75 4.35 3.90 1ihuA1 LEU 548 HB2 0.00 0.14 0.14 -0.04 1.64 1.88 1ihuA1 LEU 548 HB3 0.00 -0.06 0.01 -0.04 1.64 1.55 1ihuA1 LEU 548 HG 0.01 0.11 0.19 -0.04 1.64 1.91 1ihuA1 LEU 548 HD13 0.00 0.00 0.02 -0.04 0.93 0.91 1ihuA1 LEU 548 HD23 0.01 -0.03 -0.04 -0.04 0.89 0.79 1ihuA1 PRO 549 HA -0.00 0.05 0.41 -0.51 4.44 4.39 1ihuA1 PRO 549 HB2 0.01 -0.00 0.05 -0.04 2.28 2.30 1ihuA1 PRO 549 HB3 0.00 0.01 0.06 -0.04 2.02 2.05 1ihuA1 PRO 549 HG2 0.00 0.04 0.07 -0.04 2.03 2.10 1ihuA1 PRO 549 HG3 0.00 0.02 0.05 -0.04 2.03 2.06 1ihuA1 PRO 549 HD2 0.01 0.39 -0.17 -0.04 3.68 3.87 1ihuA1 PRO 549 HD3 0.01 0.19 0.08 -0.04 3.65 3.88 1ihuA1 GLN 550 H 0.02 0.31 -0.21 -0.55 8.47 8.04 1ihuA1 GLN 550 HA 0.04 -0.00 0.35 -0.75 4.36 4.00 1ihuA1 GLN 550 HB2 0.04 0.27 0.00 -0.04 2.15 2.41 1ihuA1 GLN 550 HB3 0.07 -0.05 -0.24 -0.04 2.02 1.75 1ihuA1 GLN 550 HG2 0.04 -0.22 -0.38 -0.04 2.40 1.80 1ihuA1 GLN 550 HG3 0.05 -0.03 -0.24 -0.04 2.39 2.12 1ihuA1 GLN 550 HE21 0.02 0.16 0.13 -0.04 6.97 7.24 1ihuA1 GLN 550 HE22 0.02 0.03 0.10 -0.04 7.69 7.80 1ihuA1 ILE 551 H 0.03 0.66 -0.04 -0.55 8.25 8.35 1ihuA1 ILE 551 HA 0.05 -0.00 0.37 -0.75 4.18 3.84 1ihuA1 ILE 551 HB 0.02 0.10 0.03 -0.04 1.89 2.00 1ihuA1 ILE 551 HG12 0.05 -0.05 -0.03 -0.04 1.49 1.42 1ihuA1 ILE 551 HG13 0.03 0.15 0.01 -0.04 1.21 1.36 1ihuA1 ILE 551 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.78 1ihuA1 ILE 551 HD13 0.03 -0.02 -0.06 -0.04 0.88 0.78 1ihuA1 GLU 552 H -0.00 0.52 -0.35 -0.55 8.60 8.23 1ihuA1 GLU 552 HA -0.03 0.03 0.45 -0.75 4.29 3.99 1ihuA1 GLU 552 HB2 -0.01 0.20 0.16 -0.04 2.09 2.39 1ihuA1 GLU 552 HB3 -0.03 -0.00 -0.03 -0.04 1.99 1.89 1ihuA1 GLU 552 HG2 -0.02 -0.02 -0.00 -0.04 2.34 2.26 1ihuA1 GLU 552 HG3 -0.02 -0.02 -0.02 -0.04 2.34 2.24 1ihuA1 SER 553 H -0.01 0.47 -0.07 -0.55 8.46 8.29 1ihuA1 SER 553 HA -0.13 0.08 0.34 -0.75 4.49 4.02 1ihuA1 SER 553 HB2 -0.08 -0.05 -0.00 -0.04 3.95 3.78 1ihuA1 SER 553 HB3 -0.02 0.00 0.06 -0.04 3.93 3.93 1ihuA1 VAL 554 H -0.02 0.36 -0.45 -0.55 8.24 7.58 1ihuA1 VAL 554 HA -0.15 -0.00 0.46 -0.75 4.13 3.68 1ihuA1 VAL 554 HB 0.01 0.16 0.05 -0.04 2.12 2.30 1ihuA1 VAL 554 HG13 -0.15 -0.01 -0.22 -0.04 0.97 0.55 1ihuA1 VAL 554 HG23 0.19 0.03 -0.07 -0.04 0.95 1.05 1ihuA1 LYS 555 H -0.08 0.37 -0.14 -0.55 8.42 8.01 1ihuA1 LYS 555 HA -0.12 0.10 0.43 -0.75 4.32 3.97 1ihuA1 LYS 555 HB2 -0.05 0.04 0.12 -0.04 1.87 1.94 1ihuA1 LYS 555 HB3 -0.07 0.02 0.12 -0.04 1.79 1.81 1ihuA1 LYS 555 HG2 -0.07 0.03 0.00 -0.04 1.46 1.38 1ihuA1 LYS 555 HG3 -0.06 -0.01 0.05 -0.04 1.46 1.39 1ihuA1 LYS 555 HD2 -0.04 0.05 0.04 -0.04 1.69 1.71 1ihuA1 LYS 555 HD3 -0.03 -0.05 -0.02 -0.04 1.68 1.53 1ihuA1 LYS 555 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.88 1ihuA1 LYS 555 HE3 -0.05 0.01 -0.05 -0.04 2.99 2.86 1ihuA1 ARG 556 H -0.13 0.54 -0.11 -0.55 8.46 8.20 1ihuA1 ARG 556 HA -0.13 0.27 0.95 -0.75 4.34 4.68 1ihuA1 ARG 556 HB2 -0.10 0.03 0.12 -0.04 1.90 1.92 1ihuA1 ARG 556 HB3 -0.09 -0.05 0.19 -0.04 1.80 1.81 1ihuA1 ARG 556 HG2 -0.07 0.05 -0.08 -0.04 1.67 1.53 1ihuA1 ARG 556 HG3 -0.07 -0.04 -0.13 -0.04 1.67 1.38 1ihuA1 ARG 556 HD2 -0.05 -0.02 0.01 -0.04 3.22 3.11 1ihuA1 ARG 556 HD3 -0.05 -0.03 0.01 -0.04 3.22 3.11 1ihuA1 GLN 557 H -0.26 0.07 -0.34 -0.55 8.47 7.39 1ihuA1 GLN 557 HA -0.21 0.03 0.44 -0.75 4.36 3.86 1ihuA1 GLN 557 HB2 -0.26 0.14 -0.10 -0.04 2.15 1.89 1ihuA1 GLN 557 HB3 -0.56 0.34 -0.05 -0.04 2.02 1.71 1ihuA1 GLN 557 HG2 -0.63 -0.02 -0.19 -0.04 2.40 1.52 1ihuA1 GLN 557 HG3 -0.22 -0.03 0.08 -0.04 2.39 2.18 1ihuA1 GLN 557 HE21 -0.04 -0.08 -0.05 -0.04 6.97 6.77 1ihuA1 GLN 557 HE22 -0.15 -0.01 -0.08 -0.04 7.69 7.41 1ihuA1 HIS 558 H -0.41 0.18 0.14 -0.55 8.41 7.77 1ihuA1 HIS 558 HA -0.30 0.20 1.03 -0.75 4.63 4.81 1ihuA1 HIS 558 HB2 -1.08 0.02 0.13 -0.04 3.26 2.29 1ihuA1 HIS 558 HB3 -1.45 -0.06 0.01 -0.04 3.20 1.65 1ihuA1 HIS 558 HD2 -0.08 0.08 -0.07 -0.04 6.97 6.85 1ihuA1 HIS 558 HE1 -0.00 -0.09 -0.16 -0.04 7.75 7.45 1ihuA1 ALA 559 H -0.43 0.47 0.21 -0.55 8.40 8.10 1ihuA1 ALA 559 HA -0.32 0.19 0.89 -0.75 4.34 4.35 1ihuA1 ALA 559 HB3 -0.67 0.00 -0.16 -0.04 1.41 0.55 1ihuA1 SER 560 H -0.16 0.15 0.12 -0.55 8.46 8.02 1ihuA1 SER 560 HA -0.14 0.16 0.71 -0.75 4.49 4.47 1ihuA1 SER 560 HB2 -0.15 -0.01 0.06 -0.04 3.95 3.80 1ihuA1 SER 560 HB3 -0.12 -0.00 0.07 -0.04 3.93 3.83 1ihuA1 ARG 561 H -0.22 0.15 0.19 -0.55 8.46 8.03 1ihuA1 ARG 561 HA -0.16 0.15 0.83 -0.75 4.34 4.41 1ihuA1 ARG 561 HB2 -0.52 0.17 0.32 -0.04 1.90 1.83 1ihuA1 ARG 561 HB3 -0.34 -0.03 -0.00 -0.04 1.80 1.39 1ihuA1 ARG 561 HG2 -0.30 0.00 -0.00 -0.04 1.67 1.33 1ihuA1 ARG 561 HG3 -0.43 -0.04 -0.02 -0.04 1.67 1.13 1ihuA1 ARG 561 HD2 -1.14 -0.04 -0.03 -0.04 3.22 1.97 1ihuA1 ARG 561 HD3 -0.53 -0.03 -0.01 -0.04 3.22 2.62 1ihuA1 VAL 562 H -0.06 0.27 0.19 -0.55 8.24 8.09 1ihuA1 VAL 562 HA 0.08 0.34 1.05 -0.75 4.13 4.85 1ihuA1 VAL 562 HB -0.01 0.00 -0.03 -0.04 2.12 2.03 1ihuA1 VAL 562 HG13 0.08 -0.01 -0.18 -0.04 0.97 0.81 1ihuA1 VAL 562 HG23 -0.07 0.00 -0.43 -0.04 0.95 0.41 1ihuA1 ALA 563 H 0.09 0.44 0.35 -0.55 8.40 8.74 1ihuA1 ALA 563 HA 0.03 0.40 0.79 -0.75 4.34 4.80 1ihuA1 ALA 563 HB3 0.05 -0.04 -0.18 -0.04 1.41 1.20 1ihuA1 LEU 564 H 0.02 0.57 0.17 -0.55 8.37 8.58 1ihuA1 LEU 564 HA 0.04 0.22 1.01 -0.75 4.35 4.86 1ihuA1 LEU 564 HB2 0.02 0.17 0.02 -0.04 1.64 1.80 1ihuA1 LEU 564 HB3 0.02 -0.04 -0.11 -0.04 1.64 1.47 1ihuA1 LEU 564 HG 0.03 0.00 -0.16 -0.04 1.64 1.46 1ihuA1 LEU 564 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.79 1ihuA1 LEU 564 HD23 0.04 -0.00 0.02 -0.04 0.89 0.91 1ihuA1 VAL 565 H 0.03 0.64 0.25 -0.55 8.24 8.61 1ihuA1 VAL 565 HA 0.02 0.32 0.99 -0.75 4.13 4.71 1ihuA1 VAL 565 HB 0.02 -0.15 0.13 -0.04 2.12 2.08 1ihuA1 VAL 565 HG13 0.01 0.06 -0.01 -0.04 0.97 0.99 1ihuA1 VAL 565 HG23 0.02 0.01 -0.23 -0.04 0.95 0.71 1ihuA1 PRO 566 HA 0.02 0.24 0.62 -0.51 4.44 4.81 1ihuA1 PRO 566 HB2 0.02 0.08 -0.07 -0.04 2.28 2.27 1ihuA1 PRO 566 HB3 0.02 0.08 -0.19 -0.04 2.02 1.89 1ihuA1 PRO 566 HG2 0.02 -0.05 -0.10 -0.04 2.03 1.86 1ihuA1 PRO 566 HG3 0.02 0.11 0.02 -0.04 2.03 2.14 1ihuA1 PRO 566 HD2 0.02 0.12 0.27 -0.04 3.68 4.04 1ihuA1 PRO 566 HD3 0.02 0.25 0.20 -0.04 3.65 4.08 1ihuA1 VAL 567 H 0.02 0.50 0.16 -0.55 8.24 8.37 1ihuA1 VAL 567 HA 0.02 -0.00 0.49 -0.75 4.13 3.89 1ihuA1 VAL 567 HB 0.02 0.01 0.05 -0.04 2.12 2.16 1ihuA1 VAL 567 HG13 0.02 -0.05 -0.08 -0.04 0.97 0.82 1ihuA1 VAL 567 HG23 0.02 0.03 -0.33 -0.04 0.95 0.64 1ihuA1 LEU 568 H 0.02 0.12 0.13 -0.55 8.37 8.09 1ihuA1 LEU 568 HA 0.02 0.21 0.80 -0.75 4.35 4.63 1ihuA1 LEU 568 HB2 0.01 -0.04 0.01 -0.04 1.64 1.59 1ihuA1 LEU 568 HB3 0.02 -0.00 0.04 -0.04 1.64 1.66 1ihuA1 LEU 568 HG 0.01 0.06 -0.08 -0.04 1.64 1.59 1ihuA1 LEU 568 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.81 1ihuA1 LEU 568 HD23 0.02 0.02 -0.16 -0.04 0.89 0.73 1ihuA1 ALA 569 H 0.02 -0.07 -0.18 -0.55 8.40 7.63 1ihuA1 ALA 569 HA 0.03 -0.04 0.26 -0.75 4.34 3.83 1ihuA1 ALA 569 HB3 0.03 0.06 -0.00 -0.04 1.41 1.46 1ihuA1 SER 570 H 0.02 0.09 0.06 -0.55 8.46 8.08 1ihuA1 SER 570 HA 0.01 0.01 0.34 -0.75 4.49 4.09 1ihuA1 SER 570 HB2 0.01 -0.08 0.20 -0.04 3.95 4.04 1ihuA1 SER 570 HB3 0.02 0.00 -0.03 -0.04 3.93 3.88 1ihuA1 GLU 571 H 0.01 0.17 0.18 -0.55 8.60 8.42 1ihuA1 GLU 571 HA 0.01 0.25 0.84 -0.75 4.29 4.63 1ihuA1 GLU 571 HB2 0.00 -0.04 0.04 -0.04 2.09 2.05 1ihuA1 GLU 571 HB3 0.00 0.01 -0.12 -0.04 1.99 1.84 1ihuA1 GLU 571 HG2 -0.00 -0.05 -0.07 -0.04 2.34 2.18 1ihuA1 GLU 571 HG3 0.00 0.06 -0.01 -0.04 2.34 2.35 1ihuA1 PRO 572 HA 0.01 0.03 0.55 -0.51 4.44 4.52 1ihuA1 PRO 572 HB2 0.00 0.05 0.01 -0.04 2.28 2.31 1ihuA1 PRO 572 HB3 0.01 0.10 -0.05 -0.04 2.02 2.04 1ihuA1 PRO 572 HG2 0.00 -0.01 0.06 -0.04 2.03 2.05 1ihuA1 PRO 572 HG3 0.01 0.06 0.03 -0.04 2.03 2.08 1ihuA1 PRO 572 HD2 0.00 0.05 0.14 -0.04 3.68 3.83 1ihuA1 PRO 572 HD3 0.01 0.19 0.00 -0.04 3.65 3.81 1ihuA1 THR 573 H 0.00 0.43 0.15 -0.55 8.28 8.32 1ihuA1 THR 573 HA 0.00 0.18 0.65 -0.75 4.39 4.46 1ihuA1 THR 573 HB 0.00 -0.00 0.06 -0.04 4.32 4.34 1ihuA1 THR 573 HG23 0.00 0.00 -0.03 -0.04 1.22 1.15 1ihuA1 GLY 574 H 0.00 0.03 0.10 -0.55 8.43 8.02 1ihuA1 GLY 574 HA2 0.00 0.28 0.84 -0.51 4.01 4.62 1ihuA1 GLY 574 HA3 0.00 0.00 0.34 -0.51 4.01 3.85 1ihuA1 ILE 575 H 0.00 0.25 0.14 -0.55 8.25 8.09 1ihuA1 ILE 575 HA 0.00 0.11 0.26 -0.75 4.18 3.80 1ihuA1 ILE 575 HB 0.00 0.09 -0.03 -0.04 1.89 1.91 1ihuA1 ILE 575 HG12 0.00 -0.08 0.14 -0.04 1.49 1.51 1ihuA1 ILE 575 HG13 0.00 -0.07 -0.04 -0.04 1.21 1.07 1ihuA1 ILE 575 HG23 0.00 0.04 0.05 -0.04 0.93 0.98 1ihuA1 ILE 575 HD13 0.00 0.04 0.00 -0.04 0.88 0.88 1ihuA1 ASP 576 H 0.00 0.01 -0.44 -0.55 8.40 7.43 1ihuA1 ASP 576 HA 0.01 0.14 0.36 -0.75 4.63 4.39 1ihuA1 ASP 576 HB2 0.01 -0.12 0.08 -0.04 2.71 2.64 1ihuA1 ASP 576 HB3 0.01 0.07 -0.05 -0.04 2.70 2.69 1ihuA1 LYS 577 H 0.01 0.05 -0.04 -0.55 8.42 7.88 1ihuA1 LYS 577 HA 0.01 0.08 0.38 -0.75 4.32 4.03 1ihuA1 LYS 577 HB2 0.01 0.00 0.10 -0.04 1.87 1.94 1ihuA1 LYS 577 HB3 0.01 0.04 0.01 -0.04 1.79 1.80 1ihuA1 LYS 577 HG2 0.01 -0.08 0.11 -0.04 1.46 1.46 1ihuA1 LYS 577 HG3 0.01 -0.01 0.13 -0.04 1.46 1.55 1ihuA1 LYS 577 HD2 0.01 0.08 -0.02 -0.04 1.69 1.72 1ihuA1 LYS 577 HD3 0.01 0.00 0.00 -0.04 1.68 1.66 1ihuA1 LYS 577 HE2 0.01 0.05 -0.01 -0.04 2.99 3.01 1ihuA1 LYS 577 HE3 0.01 -0.04 0.01 -0.04 2.99 2.94 1ihuA1 LEU 578 H 0.00 0.51 -0.34 -0.55 8.37 8.00 1ihuA1 LEU 578 HA 0.00 -0.00 0.31 -0.75 4.35 3.91 1ihuA1 LEU 578 HB2 0.00 0.02 -0.17 -0.04 1.64 1.45 1ihuA1 LEU 578 HB3 0.00 0.12 -0.11 -0.04 1.64 1.60 1ihuA1 LEU 578 HG -0.00 -0.03 -0.17 -0.04 1.64 1.39 1ihuA1 LEU 578 HD13 0.00 0.01 -0.05 -0.04 0.93 0.85 1ihuA1 LEU 578 HD23 -0.00 -0.00 -0.22 -0.04 0.89 0.62 1ihuA1 LYS 579 H 0.01 0.55 -0.27 -0.55 8.42 8.15 1ihuA1 LYS 579 HA 0.00 0.04 0.47 -0.75 4.32 4.08 1ihuA1 LYS 579 HB2 0.01 0.13 0.20 -0.04 1.87 2.17 1ihuA1 LYS 579 HB3 0.01 -0.06 0.04 -0.04 1.79 1.74 1ihuA1 LYS 579 HG2 0.00 -0.03 -0.02 -0.04 1.46 1.38 1ihuA1 LYS 579 HG3 0.00 0.25 0.06 -0.04 1.46 1.73 1ihuA1 LYS 579 HD2 0.01 -0.09 -0.08 -0.04 1.69 1.49 1ihuA1 LYS 579 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.61 1ihuA1 LYS 579 HE2 0.00 0.06 -0.07 -0.04 2.99 2.93 1ihuA1 LYS 579 HE3 0.00 -0.07 -0.08 -0.04 2.99 2.80 1ihuA1 GLN 580 H 0.01 0.33 -0.29 -0.55 8.47 7.98 1ihuA1 GLN 580 HA 0.02 0.02 0.44 -0.75 4.36 4.08 1ihuA1 GLN 580 HB2 0.01 0.00 0.12 -0.04 2.15 2.24 1ihuA1 GLN 580 HB3 0.01 0.08 0.06 -0.04 2.02 2.13 1ihuA1 GLN 580 HG2 0.02 0.01 0.03 -0.04 2.40 2.41 1ihuA1 GLN 580 HG3 0.02 -0.02 0.05 -0.04 2.39 2.39 1ihuA1 GLN 580 HE21 0.01 -0.05 -0.02 -0.04 6.97 6.87 1ihuA1 GLN 580 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 1ihuA1 LEU 581 H 0.01 0.35 -0.26 -0.55 8.37 7.93 1ihuA1 LEU 581 HA 0.01 0.04 0.44 -0.75 4.35 4.09 1ihuA1 LEU 581 HB2 0.00 0.18 0.09 -0.04 1.64 1.87 1ihuA1 LEU 581 HB3 0.01 -0.08 -0.02 -0.04 1.64 1.51 1ihuA1 LEU 581 HG 0.01 0.15 0.02 -0.04 1.64 1.78 1ihuA1 LEU 581 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 1ihuA1 LEU 581 HD23 0.01 -0.03 -0.01 -0.04 0.89 0.82 1ihuA1 ALA 582 H 0.00 0.27 -0.28 -0.55 8.40 7.85 1ihuA1 ALA 582 HA -0.00 -0.10 0.44 -0.75 4.34 3.92 1ihuA1 ALA 582 HB3 -0.01 0.05 0.05 -0.04 1.41 1.45 1ihuA1 GLY 583 H 0.02 0.19 -0.17 -0.55 8.43 7.92 1ihuA1 GLY 583 HA2 0.05 0.04 0.33 -0.51 4.01 3.92 1ihuA1 GLY 583 HA3 -0.00 0.09 0.70 -0.51 4.01 4.29 1ihuA1 HIS 584 H 0.07 0.09 0.15 -0.55 8.41 8.18 1ihuA1 HIS 584 HA -0.03 0.24 0.86 -0.75 4.63 4.95 1ihuA1 HIS 584 HB2 -0.08 -0.06 0.15 -0.04 3.26 3.23 1ihuA1 HIS 584 HB3 -0.03 -0.02 0.06 -0.04 3.20 3.16 1ihuA1 HIS 584 HD2 -0.47 0.19 -0.03 -0.04 6.97 6.62 1ihuA1 HIS 584 HE1 0.02 0.00 0.03 -0.04 7.75 7.75 1ihuA1 HIS 585 H 0.13 0.09 0.12 -0.55 8.41 8.20 1ihuA1 HIS 585 HA -0.06 0.09 0.33 -0.75 4.63 4.23 1ihuA1 HIS 585 HB2 -0.01 0.04 0.11 -0.04 3.26 3.35 1ihuA1 HIS 585 HB3 -0.06 0.00 -0.05 -0.04 3.20 3.05 1ihuA1 HIS 585 HD2 0.04 0.04 -0.00 -0.04 6.97 7.00 1ihuA1 HIS 585 HE1 0.07 0.04 0.01 -0.04 7.75 7.83 1ihuA1 HIS 586 H 0.99 0.16 0.03 -0.55 8.41 9.05 1ihuA1 HIS 586 HA 0.16 0.06 0.18 -0.75 4.63 4.27 1ihuA1 HIS 586 HB2 0.05 0.01 0.04 -0.04 3.26 3.33 1ihuA1 HIS 586 HB3 -0.00 -0.02 -0.10 -0.04 3.20 3.03 1ihuA1 HIS 586 HD2 -0.00 -0.04 -0.12 -0.04 6.97 6.76 1ihuA1 HIS 586 HE1 0.16 -0.05 0.00 -0.04 7.75 7.83