============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. PHE 8 1.000 25.297 -5.240 -8.114 -99.200 -91.000 HIS 15 0.900 26.490 -12.435 -4.285 -99.200 -91.000 TYR 34 0.840 18.649 10.276 -11.184 -99.200 -91.000 HIS 35 0.900 28.528 9.480 -14.293 -99.200 -91.000 TYR 40 0.840 28.897 -8.895 -7.299 -99.200 -91.000 TRP 47 1.040 32.702 -3.612 -0.353 -99.200 -91.000 TRP6 47 1.020 31.511 -1.642 0.109 -99.200 -91.000 HIS 64 0.900 32.457 -4.672 -16.461 -99.200 -91.000 TYR 86 0.840 28.874 7.576 -6.001 -99.200 -91.000 PHE 90 1.000 17.670 2.674 -4.228 -99.200 -91.000 HIS 94 0.900 18.626 -7.791 4.550 -99.200 -91.000 PHE 107 1.000 26.431 2.910 2.295 -99.200 -91.000 TYR 114 0.840 22.460 5.919 5.000 -99.200 -91.000 PHE 135 1.000 6.515 -3.241 14.863 -99.200 -91.000 HIS 137 0.900 6.549 3.504 24.266 -99.200 -91.000 TYR 145 0.840 6.612 -10.558 22.150 -99.200 -91.000 PHE 148 1.000 13.255 -18.394 25.708 -99.200 -91.000 TYR 153 0.840 15.175 -23.318 27.306 -99.200 -91.000 TYR 156 0.840 15.843 -17.847 36.300 -99.200 -91.000 HIS 158 0.900 8.788 -25.926 35.886 -99.200 -91.000 TYR 170 0.840 2.456 -25.392 23.436 -99.200 -91.000 PHE 173 1.000 4.700 -20.769 13.371 -99.200 -91.000 PHE 202 1.000 18.370 -20.509 23.193 -99.200 -91.000 PHE 204 1.000 20.823 -23.236 13.381 -99.200 -91.000 TYR 228 0.840 6.712 16.628 7.601 -99.200 -91.000 TRP 233 1.040 -5.660 2.824 -1.294 -99.200 -91.000 TRP6 233 1.020 -7.021 3.290 0.564 -99.200 -91.000 PHE 243 1.000 0.585 -24.117 2.659 -99.200 -91.000 PHE 268 1.000 8.725 5.650 7.730 -99.200 -91.000 PHE 281 1.000 -0.051 -4.001 9.161 -99.200 -91.000 PHE 282 1.000 0.983 -13.131 10.661 -99.200 -91.000 TYR 290 0.840 -3.700 -10.532 16.023 -99.200 -91.000 PHE 300 1.000 12.907 -0.377 -4.660 -99.200 -91.000 PHE 303 1.000 7.845 -8.004 -13.348 -99.200 -91.000 TYR 306 0.840 8.228 0.142 -0.685 -99.200 -91.000 TRP 310 1.040 4.969 3.336 -2.570 -99.200 -91.000 TRP6 310 1.020 3.649 5.154 -1.863 -99.200 -91.000 TYR 317 0.840 11.255 -0.526 -10.082 -99.200 -91.000 HIS 332 0.900 24.847 13.745 3.327 -99.200 -91.000 TYR 340 0.840 26.719 25.838 10.515 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i87A1 LYS 3 HA -0.11 0.03 0.15 -0.75 4.32 3.63 2i87A1 LYS 3 HB2 0.03 -0.09 -0.18 -0.04 1.87 1.59 2i87A1 LYS 3 HB3 0.01 -0.03 -0.42 -0.04 1.79 1.31 2i87A1 LYS 3 HG2 -0.03 0.18 -0.33 -0.04 1.46 1.24 2i87A1 LYS 3 HG3 0.00 -0.06 -0.08 -0.04 1.46 1.28 2i87A1 LYS 3 HD2 0.11 -0.10 -0.16 -0.04 1.69 1.50 2i87A1 LYS 3 HD3 0.06 0.06 -0.47 -0.04 1.68 1.29 2i87A1 LYS 3 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 2i87A1 LYS 3 HE3 0.02 -0.08 -0.02 -0.04 2.99 2.87 2i87A1 GLU 4 H -0.22 0.46 0.26 -0.55 8.60 8.56 2i87A1 GLU 4 HA 0.01 0.16 0.83 -0.75 4.29 4.54 2i87A1 GLU 4 HB2 -0.11 0.04 0.17 -0.04 2.09 2.16 2i87A1 GLU 4 HB3 0.14 -0.06 0.14 -0.04 1.99 2.17 2i87A1 GLU 4 HG2 -0.01 0.04 0.05 -0.04 2.34 2.38 2i87A1 GLU 4 HG3 -0.10 0.02 0.02 -0.04 2.34 2.24 2i87A1 ASN 5 H 0.11 0.15 0.22 -0.55 8.53 8.47 2i87A1 ASN 5 HA 0.22 0.29 1.05 -0.75 4.76 5.57 2i87A1 ASN 5 HB2 0.05 0.13 0.18 -0.04 2.88 3.20 2i87A1 ASN 5 HB3 0.10 -0.06 -0.03 -0.04 2.79 2.76 2i87A1 ASN 5 HD21 -0.08 0.06 -0.14 -0.04 7.03 6.83 2i87A1 ASN 5 HD22 -0.02 0.01 -0.08 -0.04 7.74 7.62 2i87A1 ILE 6 H 0.26 0.77 0.47 -0.55 8.25 9.19 2i87A1 ILE 6 HA 0.06 0.33 1.01 -0.75 4.18 4.83 2i87A1 ILE 6 HB 0.01 -0.04 -0.01 -0.04 1.89 1.81 2i87A1 ILE 6 HG12 0.26 -0.04 -0.37 -0.04 1.49 1.30 2i87A1 ILE 6 HG13 -0.26 -0.00 -0.18 -0.04 1.21 0.73 2i87A1 ILE 6 HG23 -0.04 0.00 -0.14 -0.04 0.93 0.71 2i87A1 ILE 6 HD13 0.08 0.04 -0.16 -0.04 0.88 0.80 2i87A1 CYS 7 H -0.26 0.59 0.43 -0.55 8.50 8.72 2i87A1 CYS 7 HA -0.19 0.30 0.89 -0.75 4.58 4.83 2i87A1 CYS 7 HB2 -1.92 0.02 -0.06 -0.04 2.97 0.96 2i87A1 CYS 7 HB3 -0.68 -0.02 0.10 -0.04 2.97 2.33 2i87A1 ILE 8 H -0.08 0.57 0.35 -0.55 8.25 8.54 2i87A1 ILE 8 HA -0.01 0.24 1.09 -0.75 4.18 4.74 2i87A1 ILE 8 HB -0.13 -0.06 0.20 -0.04 1.89 1.86 2i87A1 ILE 8 HG12 -0.20 0.04 -0.02 -0.04 1.49 1.27 2i87A1 ILE 8 HG13 -0.12 -0.02 -0.17 -0.04 1.21 0.85 2i87A1 ILE 8 HG23 -0.17 -0.01 -0.17 -0.04 0.93 0.54 2i87A1 ILE 8 HD13 -0.25 0.00 -0.07 -0.04 0.88 0.52 2i87A1 VAL 9 H 0.05 0.77 0.32 -0.55 8.24 8.84 2i87A1 VAL 9 HA 0.03 0.29 1.00 -0.75 4.13 4.71 2i87A1 VAL 9 HB 0.05 -0.06 0.11 -0.04 2.12 2.18 2i87A1 VAL 9 HG13 -0.39 -0.01 -0.13 -0.04 0.97 0.40 2i87A1 VAL 9 HG23 0.08 0.01 -0.21 -0.04 0.95 0.78 2i87A1 PHE 10 H -0.02 0.68 0.40 -0.55 8.34 8.84 2i87A1 PHE 10 HA -0.12 0.16 0.42 -0.75 4.62 4.32 2i87A1 PHE 10 HB2 -0.07 0.05 0.08 -0.04 3.15 3.17 2i87A1 PHE 10 HB3 -0.08 0.05 -0.31 -0.04 3.06 2.68 2i87A1 PHE 10 HD2 -0.04 0.04 -0.17 -0.04 7.28 7.07 2i87A1 PHE 10 HE2 -0.06 -0.04 -0.16 -0.04 7.38 7.09 2i87A1 PHE 10 HZ -0.12 -0.07 -0.08 -0.04 7.32 7.00 2i87A1 GLY 11 H -0.06 0.21 0.11 -0.55 8.43 8.14 2i87A1 GLY 11 HA2 -0.67 -0.05 0.36 -0.51 4.01 3.14 2i87A1 GLY 11 HA3 -0.92 0.18 0.84 -0.51 4.01 3.61 2i87A1 GLY 12 H -0.37 0.70 0.24 -0.55 8.43 8.46 2i87A1 GLY 12 HA2 -0.16 0.05 0.23 -0.51 4.01 3.62 2i87A1 GLY 12 HA3 -0.07 0.08 0.67 -0.51 4.01 4.18 2i87A1 LYS 13 H -0.02 0.10 0.09 -0.55 8.42 8.04 2i87A1 LYS 13 HA -0.04 0.19 0.65 -0.75 4.32 4.36 2i87A1 LYS 13 HB2 -0.00 -0.15 0.16 -0.04 1.87 1.83 2i87A1 LYS 13 HB3 -0.01 0.00 0.23 -0.04 1.79 1.96 2i87A1 LYS 13 HG2 -0.01 0.15 0.13 -0.04 1.46 1.68 2i87A1 LYS 13 HG3 -0.01 -0.02 -0.08 -0.04 1.46 1.30 2i87A1 LYS 13 HD2 0.02 -0.07 -0.00 -0.04 1.69 1.60 2i87A1 LYS 13 HD3 0.01 -0.05 -0.00 -0.04 1.68 1.59 2i87A1 LYS 13 HE2 0.01 0.06 -0.29 -0.04 2.99 2.73 2i87A1 LYS 13 HE3 0.04 0.02 -0.12 -0.04 2.99 2.88 2i87A1 SER 14 H 0.02 0.44 -0.48 -0.55 8.46 7.89 2i87A1 SER 14 HA -0.03 0.28 0.90 -0.75 4.49 4.88 2i87A1 SER 14 HB2 0.02 0.03 -0.30 -0.04 3.95 3.66 2i87A1 SER 14 HB3 0.04 -0.16 -0.00 -0.04 3.93 3.77 2i87A1 ALA 15 H -0.01 0.26 0.16 -0.55 8.40 8.26 2i87A1 ALA 15 HA 0.01 0.14 0.77 -0.75 4.34 4.50 2i87A1 ALA 15 HB3 -0.00 0.05 0.14 -0.04 1.41 1.56 2i87A1 GLU 16 H 0.04 0.09 -0.05 -0.55 8.60 8.13 2i87A1 GLU 16 HA 0.03 0.14 0.59 -0.75 4.29 4.29 2i87A1 GLU 16 HB2 0.04 0.04 -0.05 -0.04 2.09 2.09 2i87A1 GLU 16 HB3 -0.01 0.04 0.03 -0.04 1.99 2.01 2i87A1 GLU 16 HG2 0.01 0.07 0.03 -0.04 2.34 2.41 2i87A1 GLU 16 HG3 0.03 -0.05 0.04 -0.04 2.34 2.32 2i87A1 HIS 17 H 0.19 0.15 -0.58 -0.55 8.41 7.63 2i87A1 HIS 17 HA 0.03 0.05 0.24 -0.75 4.63 4.19 2i87A1 HIS 17 HB2 0.02 0.05 0.20 -0.04 3.26 3.49 2i87A1 HIS 17 HB3 0.06 0.00 -0.00 -0.04 3.20 3.22 2i87A1 HIS 17 HD2 0.16 -0.02 0.03 -0.04 6.97 7.08 2i87A1 HIS 17 HE1 -0.27 0.33 0.05 -0.04 7.75 7.81 2i87A1 GLU 18 H 0.12 0.24 -0.18 -0.55 8.60 8.23 2i87A1 GLU 18 HA 0.09 0.06 0.27 -0.75 4.29 3.96 2i87A1 GLU 18 HB2 0.05 0.04 0.07 -0.04 2.09 2.21 2i87A1 GLU 18 HB3 0.06 0.03 0.08 -0.04 1.99 2.12 2i87A1 GLU 18 HG2 0.08 -0.01 0.10 -0.04 2.34 2.47 2i87A1 GLU 18 HG3 0.05 0.07 0.06 -0.04 2.34 2.48 2i87A1 VAL 19 H 0.05 0.18 -0.08 -0.55 8.24 7.84 2i87A1 VAL 19 HA 0.03 0.04 0.56 -0.75 4.13 4.01 2i87A1 VAL 19 HB 0.02 0.12 0.14 -0.04 2.12 2.36 2i87A1 VAL 19 HG13 0.02 0.00 -0.15 -0.04 0.97 0.79 2i87A1 VAL 19 HG23 0.03 0.00 0.05 -0.04 0.95 0.99 2i87A1 SER 20 H 0.04 0.57 -0.12 -0.55 8.46 8.40 2i87A1 SER 20 HA 0.03 0.09 0.46 -0.75 4.49 4.32 2i87A1 SER 20 HB2 0.00 0.01 0.10 -0.04 3.95 4.02 2i87A1 SER 20 HB3 0.01 -0.01 0.12 -0.04 3.93 4.01 2i87A1 ILE 21 H 0.09 0.69 -0.11 -0.55 8.25 8.37 2i87A1 ILE 21 HA 0.26 -0.00 0.42 -0.75 4.18 4.10 2i87A1 ILE 21 HB 0.08 0.08 0.20 -0.04 1.89 2.21 2i87A1 ILE 21 HG12 0.23 -0.05 -0.00 -0.04 1.49 1.63 2i87A1 ILE 21 HG13 0.11 0.06 0.07 -0.04 1.21 1.42 2i87A1 ILE 21 HG23 0.06 -0.01 -0.08 -0.04 0.93 0.85 2i87A1 ILE 21 HD13 0.09 -0.03 -0.09 -0.04 0.88 0.81 2i87A1 LEU 22 H 0.03 0.63 0.03 -0.55 8.37 8.51 2i87A1 LEU 22 HA -0.02 -0.02 0.38 -0.75 4.35 3.93 2i87A1 LEU 22 HB2 0.01 0.01 0.16 -0.04 1.64 1.78 2i87A1 LEU 22 HB3 0.01 0.09 0.21 -0.04 1.64 1.92 2i87A1 LEU 22 HG -0.02 -0.05 -0.13 -0.04 1.64 1.39 2i87A1 LEU 22 HD13 -0.00 -0.00 0.05 -0.04 0.93 0.93 2i87A1 LEU 22 HD23 0.03 -0.00 0.01 -0.04 0.89 0.88 2i87A1 THR 23 H 0.00 0.53 -0.35 -0.55 8.28 7.91 2i87A1 THR 23 HA -0.00 -0.08 0.30 -0.75 4.39 3.86 2i87A1 THR 23 HB 0.01 0.16 0.16 -0.04 4.32 4.62 2i87A1 THR 23 HG23 0.10 0.02 -0.21 -0.04 1.22 1.09 2i87A1 ALA 24 H -0.10 0.59 -0.03 -0.55 8.40 8.32 2i87A1 ALA 24 HA -0.28 0.01 0.40 -0.75 4.34 3.71 2i87A1 ALA 24 HB3 -0.71 0.03 0.11 -0.04 1.41 0.80 2i87A1 GLN 25 H -0.16 0.54 -0.14 -0.55 8.47 8.17 2i87A1 GLN 25 HA -0.15 -0.02 0.34 -0.75 4.36 3.78 2i87A1 GLN 25 HB2 -0.08 -0.02 0.07 -0.04 2.15 2.07 2i87A1 GLN 25 HB3 -0.07 0.10 0.11 -0.04 2.02 2.11 2i87A1 GLN 25 HG2 -0.07 0.01 -0.10 -0.04 2.40 2.21 2i87A1 GLN 25 HG3 -0.07 -0.07 -0.05 -0.04 2.39 2.16 2i87A1 GLN 25 HE21 -0.02 0.01 -0.23 -0.04 6.97 6.68 2i87A1 GLN 25 HE22 -0.03 0.84 -0.13 -0.04 7.69 8.32 2i87A1 ASN 26 H -0.07 0.55 -0.08 -0.55 8.53 8.38 2i87A1 ASN 26 HA -0.04 -0.00 0.38 -0.75 4.76 4.34 2i87A1 ASN 26 HB2 -0.02 0.16 0.28 -0.04 2.88 3.26 2i87A1 ASN 26 HB3 0.06 -0.02 0.05 -0.04 2.79 2.83 2i87A1 ASN 26 HD21 -0.12 -0.03 0.03 -0.04 7.03 6.87 2i87A1 ASN 26 HD22 -0.08 -0.04 -0.04 -0.04 7.74 7.53 2i87A1 VAL 27 H -0.07 0.70 -0.04 -0.55 8.24 8.28 2i87A1 VAL 27 HA -0.24 -0.00 0.32 -0.75 4.13 3.45 2i87A1 VAL 27 HB -0.26 0.05 0.11 -0.04 2.12 1.97 2i87A1 VAL 27 HG13 -0.48 -0.01 -0.16 -0.04 0.97 0.27 2i87A1 VAL 27 HG23 -0.04 0.01 -0.00 -0.04 0.95 0.88 2i87A1 LEU 28 H -0.18 0.63 -0.14 -0.55 8.37 8.14 2i87A1 LEU 28 HA -0.16 0.01 0.26 -0.75 4.35 3.71 2i87A1 LEU 28 HB2 -0.15 0.06 0.16 -0.04 1.64 1.67 2i87A1 LEU 28 HB3 -0.12 -0.02 -0.02 -0.04 1.64 1.44 2i87A1 LEU 28 HG -0.24 0.07 0.03 -0.04 1.64 1.46 2i87A1 LEU 28 HD13 -0.24 -0.04 -0.13 -0.04 0.93 0.48 2i87A1 LEU 28 HD23 -0.15 -0.01 -0.07 -0.04 0.89 0.62 2i87A1 ASN 29 H -0.09 0.60 -0.10 -0.55 8.53 8.39 2i87A1 ASN 29 HA -0.05 0.01 0.36 -0.75 4.76 4.32 2i87A1 ASN 29 HB2 -0.05 0.12 0.13 -0.04 2.88 3.04 2i87A1 ASN 29 HB3 -0.03 -0.07 0.07 -0.04 2.79 2.71 2i87A1 ASN 29 HD21 -0.04 0.36 0.03 -0.04 7.03 7.34 2i87A1 ASN 29 HD22 -0.04 -0.06 -0.04 -0.04 7.74 7.56 2i87A1 ALA 30 H -0.11 0.39 -0.51 -0.55 8.40 7.62 2i87A1 ALA 30 HA -0.05 0.04 0.71 -0.75 4.34 4.29 2i87A1 ALA 30 HB3 -0.27 -0.03 0.01 -0.04 1.41 1.09 2i87A1 ILE 31 H -0.10 0.51 -0.31 -0.55 8.25 7.80 2i87A1 ILE 31 HA -0.09 0.01 0.63 -0.75 4.18 3.98 2i87A1 ILE 31 HB -0.11 0.18 0.11 -0.04 1.89 2.03 2i87A1 ILE 31 HG12 -0.29 -0.05 -0.12 -0.04 1.49 0.98 2i87A1 ILE 31 HG13 -0.22 0.19 -0.15 -0.04 1.21 0.99 2i87A1 ILE 31 HG23 -0.09 -0.03 -0.29 -0.04 0.93 0.48 2i87A1 ILE 31 HD13 -0.22 -0.03 -0.18 -0.04 0.88 0.40 2i87A1 ASP 32 H 0.11 0.13 0.11 -0.55 8.40 8.21 2i87A1 ASP 32 HA 0.03 0.09 0.57 -0.75 4.63 4.57 2i87A1 ASP 32 HB2 0.06 0.08 0.11 -0.04 2.71 2.91 2i87A1 ASP 32 HB3 0.13 -0.00 0.21 -0.04 2.70 2.99 2i87A1 LYS 33 H 0.02 0.23 0.18 -0.55 8.42 8.30 2i87A1 LYS 33 HA 0.07 0.32 0.59 -0.75 4.32 4.55 2i87A1 LYS 33 HB2 -0.00 -0.03 0.08 -0.04 1.87 1.87 2i87A1 LYS 33 HB3 -0.01 0.06 0.25 -0.04 1.79 2.05 2i87A1 LYS 33 HG2 -0.00 0.00 0.07 -0.04 1.46 1.48 2i87A1 LYS 33 HG3 -0.02 0.03 -0.15 -0.04 1.46 1.27 2i87A1 LYS 33 HD2 -0.03 0.27 0.10 -0.04 1.69 1.99 2i87A1 LYS 33 HD3 0.01 -0.07 -0.18 -0.04 1.68 1.40 2i87A1 LYS 33 HE2 -0.05 -0.11 -0.31 -0.04 2.99 2.49 2i87A1 LYS 33 HE3 -0.06 -0.11 -0.07 -0.04 2.99 2.70 2i87A1 ASP 34 H 0.02 -0.02 -0.32 -0.55 8.40 7.52 2i87A1 ASP 34 HA -0.00 0.20 0.78 -0.75 4.63 4.85 2i87A1 ASP 34 HB2 -0.01 -0.06 0.01 -0.04 2.71 2.61 2i87A1 ASP 34 HB3 -0.01 0.04 0.06 -0.04 2.70 2.74 2i87A1 LYS 35 H -0.00 0.17 -0.21 -0.55 8.42 7.83 2i87A1 LYS 35 HA -0.16 0.23 0.94 -0.75 4.32 4.58 2i87A1 LYS 35 HB2 -0.06 0.11 0.11 -0.04 1.87 2.00 2i87A1 LYS 35 HB3 -0.62 -0.04 0.01 -0.04 1.79 1.10 2i87A1 LYS 35 HG2 -0.11 0.06 -0.01 -0.04 1.46 1.35 2i87A1 LYS 35 HG3 -0.04 -0.09 -0.04 -0.04 1.46 1.25 2i87A1 LYS 35 HD2 -0.04 -0.01 0.00 -0.04 1.69 1.60 2i87A1 LYS 35 HD3 0.03 -0.04 0.02 -0.04 1.68 1.64 2i87A1 LYS 35 HE2 -0.44 0.04 -0.04 -0.04 2.99 2.51 2i87A1 LYS 35 HE3 -0.28 0.02 0.02 -0.04 2.99 2.70 2i87A1 TYR 36 H 0.06 0.24 0.02 -0.55 8.29 8.05 2i87A1 TYR 36 HA 0.05 0.26 0.91 -0.75 4.56 5.03 2i87A1 TYR 36 HB2 0.00 0.02 -0.13 -0.04 3.06 2.90 2i87A1 TYR 36 HB3 0.03 -0.00 -0.28 -0.04 2.98 2.69 2i87A1 TYR 36 HD2 0.02 0.03 -0.14 -0.04 7.15 7.01 2i87A1 TYR 36 HE2 0.00 -0.03 -0.06 -0.04 6.85 6.72 2i87A1 HIS 37 H 0.25 0.84 0.31 -0.55 8.41 9.27 2i87A1 HIS 37 HA 0.06 0.13 0.73 -0.75 4.63 4.80 2i87A1 HIS 37 HB2 0.03 0.10 -0.00 -0.04 3.26 3.35 2i87A1 HIS 37 HB3 0.07 -0.01 0.17 -0.04 3.20 3.38 2i87A1 HIS 37 HD2 0.09 -0.07 -0.29 -0.04 6.97 6.66 2i87A1 HIS 37 HE1 0.01 0.06 -0.11 -0.04 7.75 7.67 2i87A1 VAL 38 H -0.14 0.27 0.20 -0.55 8.24 8.02 2i87A1 VAL 38 HA 0.11 0.34 1.10 -0.75 4.13 4.93 2i87A1 VAL 38 HB -0.05 0.01 0.13 -0.04 2.12 2.17 2i87A1 VAL 38 HG13 -0.07 -0.01 -0.18 -0.04 0.97 0.67 2i87A1 VAL 38 HG23 0.02 0.04 -0.31 -0.04 0.95 0.65 2i87A1 ASP 39 H 0.14 0.73 0.49 -0.55 8.40 9.22 2i87A1 ASP 39 HA 0.06 0.05 1.05 -0.75 4.63 5.03 2i87A1 ASP 39 HB2 0.25 0.07 0.15 -0.04 2.71 3.14 2i87A1 ASP 39 HB3 0.17 0.08 0.10 -0.04 2.70 3.01 2i87A1 ILE 40 H 0.05 0.74 0.43 -0.55 8.25 8.92 2i87A1 ILE 40 HA 0.03 0.25 1.05 -0.75 4.18 4.76 2i87A1 ILE 40 HB 0.11 0.01 0.10 -0.04 1.89 2.07 2i87A1 ILE 40 HG12 -0.00 0.10 0.09 -0.04 1.49 1.64 2i87A1 ILE 40 HG13 0.14 -0.09 -0.04 -0.04 1.21 1.18 2i87A1 ILE 40 HG23 -0.12 -0.02 -0.23 -0.04 0.93 0.53 2i87A1 ILE 40 HD13 -0.01 -0.02 -0.04 -0.04 0.88 0.76 2i87A1 ILE 41 H 0.18 0.76 0.40 -0.55 8.25 9.04 2i87A1 ILE 41 HA 0.10 0.23 0.92 -0.75 4.18 4.67 2i87A1 ILE 41 HB -0.03 -0.03 0.06 -0.04 1.89 1.85 2i87A1 ILE 41 HG12 0.17 0.01 -0.15 -0.04 1.49 1.48 2i87A1 ILE 41 HG13 0.11 -0.05 -0.46 -0.04 1.21 0.77 2i87A1 ILE 41 HG23 -0.08 -0.02 -0.29 -0.04 0.93 0.50 2i87A1 ILE 41 HD13 0.30 0.01 -0.16 -0.04 0.88 1.00 2i87A1 TYR 42 H 0.05 0.75 0.33 -0.55 8.29 8.87 2i87A1 TYR 42 HA -0.96 0.25 0.92 -0.75 4.56 4.01 2i87A1 TYR 42 HB2 -0.50 -0.07 0.01 -0.04 3.06 2.46 2i87A1 TYR 42 HB3 -0.21 0.16 0.11 -0.04 2.98 3.00 2i87A1 TYR 42 HD2 -0.94 0.08 -0.40 -0.04 7.15 5.84 2i87A1 TYR 42 HE2 -0.32 -0.05 -0.08 -0.04 6.85 6.35 2i87A1 ILE 43 H -0.90 0.61 0.41 -0.55 8.25 7.82 2i87A1 ILE 43 HA -0.47 0.36 0.82 -0.75 4.18 4.14 2i87A1 ILE 43 HB -0.51 -0.13 0.10 -0.04 1.89 1.30 2i87A1 ILE 43 HG12 -1.93 0.06 -0.22 -0.04 1.49 -0.64 2i87A1 ILE 43 HG13 -0.96 0.02 -0.25 -0.04 1.21 -0.02 2i87A1 ILE 43 HG23 -0.19 0.06 -0.19 -0.04 0.93 0.57 2i87A1 ILE 43 HD13 -0.91 -0.00 -0.15 -0.04 0.88 -0.22 2i87A1 THR 44 H -0.20 0.75 0.24 -0.55 8.28 8.52 2i87A1 THR 44 HA -0.27 0.12 0.54 -0.75 4.39 4.02 2i87A1 THR 44 HB 0.03 -0.07 0.17 -0.04 4.32 4.40 2i87A1 THR 44 HG23 0.10 0.08 -0.04 -0.04 1.22 1.32 2i87A1 ASN 45 H -0.06 0.14 0.18 -0.55 8.53 8.25 2i87A1 ASN 45 HA -0.13 0.22 0.39 -0.75 4.76 4.49 2i87A1 ASN 45 HB2 -0.10 0.00 0.05 -0.04 2.88 2.80 2i87A1 ASN 45 HB3 -0.17 0.05 0.03 -0.04 2.79 2.67 2i87A1 ASN 45 HD21 -0.35 -0.03 0.05 -0.04 7.03 6.66 2i87A1 ASN 45 HD22 -0.25 0.01 -0.01 -0.04 7.74 7.45 2i87A1 ASP 46 H -0.02 0.03 -0.12 -0.55 8.40 7.74 2i87A1 ASP 46 HA -0.01 0.19 0.61 -0.75 4.63 4.67 2i87A1 ASP 46 HB2 0.01 -0.07 0.01 -0.04 2.71 2.62 2i87A1 ASP 46 HB3 0.01 0.07 0.08 -0.04 2.70 2.82 2i87A1 GLY 47 H -0.01 0.21 -0.79 -0.55 8.43 7.29 2i87A1 GLY 47 HA2 0.04 0.06 0.13 -0.51 4.01 3.73 2i87A1 GLY 47 HA3 0.08 0.09 0.29 -0.51 4.01 3.96 2i87A1 ASP 48 H 0.05 -0.12 -0.10 -0.55 8.40 7.68 2i87A1 ASP 48 HA 0.17 0.19 0.65 -0.75 4.63 4.89 2i87A1 ASP 48 HB2 0.07 -0.15 0.05 -0.04 2.71 2.63 2i87A1 ASP 48 HB3 0.10 0.13 -0.03 -0.04 2.70 2.86 2i87A1 TRP 49 H 0.34 0.26 0.23 -0.55 7.97 8.26 2i87A1 TRP 49 HA -0.05 0.18 0.76 -0.75 4.62 4.76 2i87A1 TRP 49 HB2 0.01 0.13 0.13 -0.04 3.23 3.45 2i87A1 TRP 49 HB3 0.02 0.00 -0.12 -0.04 3.23 3.09 2i87A1 TRP 49 HD1 -0.04 0.04 -0.42 -0.04 7.22 6.75 2i87A1 TRP 49 HE1 -0.06 -0.01 -0.09 -0.04 10.20 10.00 2i87A1 TRP 49 HE3 0.05 0.02 -0.16 -0.04 7.59 7.46 2i87A1 TRP 49 HZ2 -0.08 -0.03 -0.07 -0.04 7.44 7.21 2i87A1 TRP 49 HZ3 0.13 0.04 -0.12 -0.04 7.13 7.15 2i87A1 TRP 49 HH2 -0.00 0.01 -0.09 -0.04 7.19 7.06 2i87A1 ARG 50 H 0.07 0.63 0.30 -0.55 8.46 8.90 2i87A1 ARG 50 HA 0.15 0.42 0.81 -0.75 4.34 4.96 2i87A1 ARG 50 HB2 0.19 -0.01 0.01 -0.04 1.90 2.05 2i87A1 ARG 50 HB3 0.14 -0.06 -0.29 -0.04 1.80 1.54 2i87A1 ARG 50 HG2 0.12 -0.14 -0.65 -0.04 1.67 0.96 2i87A1 ARG 50 HG3 0.14 -0.04 -0.14 -0.04 1.67 1.59 2i87A1 ARG 50 HD2 0.10 0.23 -0.43 -0.04 3.22 3.08 2i87A1 ARG 50 HD3 0.12 0.15 -0.24 -0.04 3.22 3.21 2i87A1 LYS 51 H 0.13 0.54 0.21 -0.55 8.42 8.75 2i87A1 LYS 51 HA 0.13 0.24 0.78 -0.75 4.32 4.72 2i87A1 LYS 51 HB2 0.16 0.01 -0.03 -0.04 1.87 1.97 2i87A1 LYS 51 HB3 0.12 -0.05 0.06 -0.04 1.79 1.88 2i87A1 LYS 51 HG2 0.12 -0.11 -0.23 -0.04 1.46 1.20 2i87A1 LYS 51 HG3 0.14 0.14 -0.03 -0.04 1.46 1.68 2i87A1 LYS 51 HD2 0.19 0.01 -0.11 -0.04 1.69 1.74 2i87A1 LYS 51 HD3 0.14 -0.02 -0.09 -0.04 1.68 1.67 2i87A1 LYS 51 HE2 0.20 -0.13 -0.08 -0.04 2.99 2.94 2i87A1 LYS 51 HE3 0.27 0.01 -0.11 -0.04 2.99 3.12 2i87A1 GLN 52 H 0.09 0.75 0.42 -0.55 8.47 9.18 2i87A1 GLN 52 HA 0.02 0.10 0.85 -0.75 4.36 4.57 2i87A1 GLN 52 HB2 -0.05 -0.05 0.01 -0.04 2.15 2.02 2i87A1 GLN 52 HB3 -0.01 -0.03 0.18 -0.04 2.02 2.12 2i87A1 GLN 52 HG2 -0.17 0.09 -0.21 -0.04 2.40 2.07 2i87A1 GLN 52 HG3 -0.39 0.06 0.04 -0.04 2.39 2.06 2i87A1 GLN 52 HE21 -0.27 0.20 0.12 -0.04 6.97 6.98 2i87A1 GLN 52 HE22 -0.41 0.08 0.01 -0.04 7.69 7.33 2i87A1 ASN 53 H 0.02 0.16 0.12 -0.55 8.53 8.29 2i87A1 ASN 53 HA 0.08 -0.02 0.65 -0.75 4.76 4.71 2i87A1 ASN 53 HB2 0.05 0.04 0.13 -0.04 2.88 3.06 2i87A1 ASN 53 HB3 0.09 0.03 0.08 -0.04 2.79 2.96 2i87A1 ASN 53 HD21 0.07 0.03 -0.00 -0.04 7.03 7.09 2i87A1 ASN 53 HD22 0.06 0.04 0.04 -0.04 7.74 7.84 2i87A1 ASN 54 H 0.03 0.08 0.22 -0.55 8.53 8.32 2i87A1 ASN 54 HA -0.33 0.03 0.36 -0.75 4.76 4.07 2i87A1 ASN 54 HB2 -0.01 -0.09 -0.15 -0.04 2.88 2.59 2i87A1 ASN 54 HB3 -0.05 0.08 -0.18 -0.04 2.79 2.60 2i87A1 ASN 54 HD21 -0.03 0.03 -0.03 -0.04 7.03 6.97 2i87A1 ASN 54 HD22 -0.00 -0.02 -0.03 -0.04 7.74 7.64 2i87A1 ILE 55 H -0.09 0.52 0.27 -0.55 8.25 8.39 2i87A1 ILE 55 HA -0.08 0.01 0.60 -0.75 4.18 3.96 2i87A1 ILE 55 HB -0.08 0.01 0.12 -0.04 1.89 1.90 2i87A1 ILE 55 HG12 -0.07 0.03 -0.07 -0.04 1.49 1.34 2i87A1 ILE 55 HG13 -0.10 -0.05 -0.08 -0.04 1.21 0.94 2i87A1 ILE 55 HG23 -0.08 0.00 -0.07 -0.04 0.93 0.74 2i87A1 ILE 55 HD13 -0.11 0.00 -0.08 -0.04 0.88 0.66 2i87A1 THR 56 H -0.06 0.07 0.28 -0.55 8.28 8.02 2i87A1 THR 56 HA -0.06 0.28 1.03 -0.75 4.39 4.89 2i87A1 THR 56 HB -0.04 -0.03 0.11 -0.04 4.32 4.32 2i87A1 THR 56 HG23 -0.09 0.09 -0.18 -0.04 1.22 1.01 2i87A1 ALA 57 H -0.04 0.06 0.10 -0.55 8.40 7.97 2i87A1 ALA 57 HA -0.02 0.20 0.85 -0.75 4.34 4.62 2i87A1 ALA 57 HB3 -0.02 -0.00 0.03 -0.04 1.41 1.37 2i87A1 GLU 58 H -0.02 0.10 0.13 -0.55 8.60 8.26 2i87A1 GLU 58 HA -0.03 0.14 0.49 -0.75 4.29 4.13 2i87A1 GLU 58 HB2 -0.02 0.02 0.12 -0.04 2.09 2.18 2i87A1 GLU 58 HB3 -0.02 -0.07 -0.02 -0.04 1.99 1.84 2i87A1 GLU 58 HG2 -0.03 0.02 -0.16 -0.04 2.34 2.13 2i87A1 GLU 58 HG3 -0.02 0.09 0.03 -0.04 2.34 2.39 2i87A1 ILE 59 H -0.05 0.22 0.05 -0.55 8.25 7.92 2i87A1 ILE 59 HA -0.04 0.11 0.73 -0.75 4.18 4.23 2i87A1 ILE 59 HB -0.07 0.01 0.15 -0.04 1.89 1.95 2i87A1 ILE 59 HG12 -0.07 0.09 -0.06 -0.04 1.49 1.41 2i87A1 ILE 59 HG13 -0.11 -0.01 -0.04 -0.04 1.21 1.01 2i87A1 ILE 59 HG23 -0.05 -0.04 -0.22 -0.04 0.93 0.58 2i87A1 ILE 59 HD13 -0.07 0.00 -0.14 -0.04 0.88 0.63 2i87A1 LYS 60 H -0.02 0.29 -0.04 -0.55 8.42 8.09 2i87A1 LYS 60 HA -0.01 0.11 0.40 -0.75 4.32 4.05 2i87A1 LYS 60 HB2 -0.01 -0.01 0.07 -0.04 1.87 1.89 2i87A1 LYS 60 HB3 -0.00 -0.00 0.03 -0.04 1.79 1.78 2i87A1 LYS 60 HG2 -0.01 0.01 -0.03 -0.04 1.46 1.39 2i87A1 LYS 60 HG3 -0.01 -0.00 -0.16 -0.04 1.46 1.24 2i87A1 LYS 60 HD2 -0.01 0.03 0.01 -0.04 1.69 1.68 2i87A1 LYS 60 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.63 2i87A1 LYS 60 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.92 2i87A1 LYS 60 HE3 -0.00 0.01 0.02 -0.04 2.99 2.97 2i87A1 SER 61 H -0.01 0.18 -0.07 -0.55 8.46 8.01 2i87A1 SER 61 HA -0.01 0.22 0.49 -0.75 4.49 4.44 2i87A1 SER 61 HB2 0.00 0.01 0.12 -0.04 3.95 4.04 2i87A1 SER 61 HB3 -0.00 0.08 -0.23 -0.04 3.93 3.74 2i87A1 THR 62 H -0.00 0.20 0.11 -0.55 8.28 8.03 2i87A1 THR 62 HA -0.02 0.10 0.23 -0.75 4.39 3.95 2i87A1 THR 62 HB 0.00 0.00 0.13 -0.04 4.32 4.41 2i87A1 THR 62 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 2i87A1 ASP 63 H 0.00 0.04 -0.15 -0.55 8.40 7.75 2i87A1 ASP 63 HA 0.00 0.11 0.38 -0.75 4.63 4.37 2i87A1 ASP 63 HB2 0.00 -0.04 -0.09 -0.04 2.71 2.55 2i87A1 ASP 63 HB3 0.01 0.07 -0.01 -0.04 2.70 2.73 2i87A1 GLU 64 H 0.00 0.36 -0.45 -0.55 8.60 7.97 2i87A1 GLU 64 HA 0.04 0.11 0.65 -0.75 4.29 4.34 2i87A1 GLU 64 HB2 -0.01 0.05 0.03 -0.04 2.09 2.12 2i87A1 GLU 64 HB3 0.01 0.00 0.09 -0.04 1.99 2.04 2i87A1 GLU 64 HG2 0.01 0.04 0.03 -0.04 2.34 2.37 2i87A1 GLU 64 HG3 0.01 -0.08 -0.04 -0.04 2.34 2.18 2i87A1 LEU 65 H 0.01 0.63 -0.09 -0.55 8.37 8.37 2i87A1 LEU 65 HA -0.01 0.07 0.75 -0.75 4.35 4.40 2i87A1 LEU 65 HB2 -0.00 0.08 0.08 -0.04 1.64 1.76 2i87A1 LEU 65 HB3 0.04 -0.15 0.04 -0.04 1.64 1.53 2i87A1 LEU 65 HG -0.04 0.02 0.04 -0.04 1.64 1.63 2i87A1 LEU 65 HD13 -0.08 -0.03 -0.02 -0.04 0.93 0.76 2i87A1 LEU 65 HD23 -0.09 0.02 -0.09 -0.04 0.89 0.68 2i87A1 HIS 66 H 0.06 0.12 0.05 -0.55 8.41 8.09 2i87A1 HIS 66 HA -0.02 0.20 0.43 -0.75 4.63 4.48 2i87A1 HIS 66 HB2 0.01 -0.04 -0.10 -0.04 3.26 3.09 2i87A1 HIS 66 HB3 0.01 -0.01 -0.45 -0.04 3.20 2.70 2i87A1 HIS 66 HD2 -0.01 0.06 -0.37 -0.04 6.97 6.61 2i87A1 HIS 66 HE1 0.01 -0.01 0.01 -0.04 7.75 7.73 2i87A1 LEU 67 H -0.03 0.05 -0.14 -0.55 8.37 7.69 2i87A1 LEU 67 HA -0.81 0.03 0.23 -0.75 4.35 3.04 2i87A1 LEU 67 HB2 -0.21 0.11 -0.11 -0.04 1.64 1.39 2i87A1 LEU 67 HB3 -0.91 -0.02 0.04 -0.04 1.64 0.71 2i87A1 LEU 67 HG -0.15 0.04 -0.53 -0.04 1.64 0.96 2i87A1 LEU 67 HD13 -0.10 0.01 -0.13 -0.04 0.93 0.66 2i87A1 LEU 67 HD23 -0.39 -0.01 -0.07 -0.04 0.89 0.37 2i87A1 GLU 68 H -0.01 0.15 0.17 -0.55 8.60 8.37 2i87A1 GLU 68 HA 0.23 0.03 0.26 -0.75 4.29 4.06 2i87A1 GLU 68 HB2 0.07 0.08 -0.01 -0.04 2.09 2.19 2i87A1 GLU 68 HB3 0.11 -0.01 0.10 -0.04 1.99 2.15 2i87A1 GLU 68 HG2 0.13 -0.02 0.05 -0.04 2.34 2.46 2i87A1 GLU 68 HG3 0.35 -0.08 0.05 -0.04 2.34 2.62 2i87A1 ASN 69 H 0.04 0.44 -0.70 -0.55 8.53 7.77 2i87A1 ASN 69 HA 0.04 0.16 0.58 -0.75 4.76 4.78 2i87A1 ASN 69 HB2 -0.04 0.10 0.06 -0.04 2.88 2.96 2i87A1 ASN 69 HB3 -0.05 -0.03 0.14 -0.04 2.79 2.81 2i87A1 ASN 69 HD21 -0.01 -0.08 -0.01 -0.04 7.03 6.90 2i87A1 ASN 69 HD22 -0.03 0.17 0.06 -0.04 7.74 7.91 2i87A1 GLY 70 H 0.12 0.24 -0.56 -0.55 8.43 7.68 2i87A1 GLY 70 HA2 0.20 0.08 0.55 -0.51 4.01 4.33 2i87A1 GLY 70 HA3 0.14 0.01 -0.05 -0.51 4.01 3.60 2i87A1 GLU 71 H 0.11 0.54 0.30 -0.55 8.60 9.01 2i87A1 GLU 71 HA 0.08 0.10 0.46 -0.75 4.29 4.18 2i87A1 GLU 71 HB2 0.08 0.05 -0.17 -0.04 2.09 2.01 2i87A1 GLU 71 HB3 0.07 0.01 0.09 -0.04 1.99 2.11 2i87A1 GLU 71 HG2 0.08 0.01 0.08 -0.04 2.34 2.46 2i87A1 GLU 71 HG3 0.09 0.13 0.19 -0.04 2.34 2.71 2i87A1 ALA 72 H 0.07 0.10 0.19 -0.55 8.40 8.21 2i87A1 ALA 72 HA 0.09 0.13 0.45 -0.75 4.34 4.26 2i87A1 ALA 72 HB3 0.05 -0.00 0.11 -0.04 1.41 1.53 2i87A1 LEU 73 H 0.13 0.53 0.37 -0.55 8.37 8.85 2i87A1 LEU 73 HA 0.08 0.13 0.89 -0.75 4.35 4.69 2i87A1 LEU 73 HB2 0.20 0.04 -0.12 -0.04 1.64 1.72 2i87A1 LEU 73 HB3 0.24 -0.11 -0.08 -0.04 1.64 1.66 2i87A1 LEU 73 HG 0.10 0.17 -0.05 -0.04 1.64 1.83 2i87A1 LEU 73 HD13 0.12 0.00 -0.09 -0.04 0.93 0.91 2i87A1 LEU 73 HD23 0.29 -0.03 -0.16 -0.04 0.89 0.95 2i87A1 GLU 74 H 0.01 0.13 0.10 -0.55 8.60 8.29 2i87A1 GLU 74 HA -0.09 0.10 0.78 -0.75 4.29 4.32 2i87A1 GLU 74 HB2 -0.03 -0.03 -0.03 -0.04 2.09 1.96 2i87A1 GLU 74 HB3 -0.07 0.10 -0.01 -0.04 1.99 1.97 2i87A1 GLU 74 HG2 -0.01 -0.01 -0.03 -0.04 2.34 2.25 2i87A1 GLU 74 HG3 -0.02 0.01 -0.00 -0.04 2.34 2.29 2i87A1 ILE 75 H -0.24 0.13 0.09 -0.55 8.25 7.68 2i87A1 ILE 75 HA -0.33 0.08 0.57 -0.75 4.18 3.75 2i87A1 ILE 75 HB -0.24 -0.01 0.13 -0.04 1.89 1.73 2i87A1 ILE 75 HG12 -0.52 -0.01 0.07 -0.04 1.49 0.99 2i87A1 ILE 75 HG13 -0.55 0.01 0.01 -0.04 1.21 0.64 2i87A1 ILE 75 HG23 -0.22 0.01 -0.13 -0.04 0.93 0.55 2i87A1 ILE 75 HD13 -1.60 0.01 -0.11 -0.04 0.88 -0.87 2i87A1 SER 76 H -0.07 0.33 0.19 -0.55 8.46 8.36 2i87A1 SER 76 HA -0.04 0.16 0.56 -0.75 4.49 4.42 2i87A1 SER 76 HB2 -0.01 -0.01 0.07 -0.04 3.95 3.95 2i87A1 SER 76 HB3 -0.03 0.13 -0.39 -0.04 3.93 3.58 2i87A1 GLN 77 H -0.00 0.20 0.12 -0.55 8.47 8.24 2i87A1 GLN 77 HA 0.03 0.17 0.37 -0.75 4.36 4.18 2i87A1 GLN 77 HB2 0.01 -0.05 0.12 -0.04 2.15 2.18 2i87A1 GLN 77 HB3 0.01 0.07 0.02 -0.04 2.02 2.08 2i87A1 GLN 77 HG2 0.02 0.12 0.08 -0.04 2.40 2.57 2i87A1 GLN 77 HG3 0.01 -0.04 0.08 -0.04 2.39 2.39 2i87A1 GLN 77 HE21 0.01 0.00 0.01 -0.04 6.97 6.95 2i87A1 GLN 77 HE22 0.01 0.00 0.02 -0.04 7.69 7.68 2i87A1 LEU 78 H 0.02 0.01 -0.50 -0.55 8.37 7.35 2i87A1 LEU 78 HA 0.02 0.08 0.23 -0.75 4.35 3.92 2i87A1 LEU 78 HB2 0.02 -0.06 0.02 -0.04 1.64 1.58 2i87A1 LEU 78 HB3 0.05 0.06 -0.08 -0.04 1.64 1.62 2i87A1 LEU 78 HG 0.05 0.06 -0.06 -0.04 1.64 1.65 2i87A1 LEU 78 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 2i87A1 LEU 78 HD23 0.03 -0.00 -0.04 -0.04 0.89 0.84 2i87A1 LEU 79 H 0.07 0.50 -0.31 -0.55 8.37 8.08 2i87A1 LEU 79 HA 0.22 0.02 0.21 -0.75 4.35 4.05 2i87A1 LEU 79 HB2 0.13 0.10 -0.01 -0.04 1.64 1.82 2i87A1 LEU 79 HB3 0.24 -0.02 -0.03 -0.04 1.64 1.80 2i87A1 LEU 79 HG 0.06 -0.06 -0.01 -0.04 1.64 1.59 2i87A1 LEU 79 HD13 0.34 0.00 -0.09 -0.04 0.93 1.13 2i87A1 LEU 79 HD23 0.01 -0.01 0.11 -0.04 0.89 0.95 2i87A1 LYS 80 H 0.08 0.51 -0.46 -0.55 8.42 8.00 2i87A1 LYS 80 HA 0.18 0.12 0.76 -0.75 4.32 4.63 2i87A1 LYS 80 HB2 0.05 0.04 0.12 -0.04 1.87 2.04 2i87A1 LYS 80 HB3 0.07 0.04 0.04 -0.04 1.79 1.90 2i87A1 LYS 80 HG2 0.02 0.11 0.04 -0.04 1.46 1.60 2i87A1 LYS 80 HG3 -0.00 -0.10 -0.22 -0.04 1.46 1.10 2i87A1 LYS 80 HD2 0.02 -0.10 0.00 -0.04 1.69 1.57 2i87A1 LYS 80 HD3 0.03 0.03 0.05 -0.04 1.68 1.76 2i87A1 LYS 80 HE2 0.06 0.13 0.06 -0.04 2.99 3.19 2i87A1 LYS 80 HE3 0.04 -0.17 0.06 -0.04 2.99 2.88 2i87A1 GLU 81 H 0.00 0.68 -0.25 -0.55 8.60 8.49 2i87A1 GLU 81 HA -0.27 0.03 0.47 -0.75 4.29 3.77 2i87A1 GLU 81 HB2 -0.06 -0.06 -0.07 -0.04 2.09 1.86 2i87A1 GLU 81 HB3 -0.06 0.00 0.05 -0.04 1.99 1.95 2i87A1 GLU 81 HG2 -0.13 0.18 -0.22 -0.04 2.34 2.13 2i87A1 GLU 81 HG3 -0.11 0.01 -0.35 -0.04 2.34 1.85 2i87A1 SER 82 H -0.59 0.65 0.23 -0.55 8.46 8.20 2i87A1 SER 82 HA -0.56 0.07 0.59 -0.75 4.49 3.84 2i87A1 SER 82 HB2 -0.46 0.10 -0.01 -0.04 3.95 3.54 2i87A1 SER 82 HB3 -0.31 0.01 0.10 -0.04 3.93 3.70 2i87A1 SER 83 H 0.09 0.12 0.11 -0.55 8.46 8.23 2i87A1 SER 83 HA 0.01 0.16 0.47 -0.75 4.49 4.37 2i87A1 SER 83 HB2 0.10 0.05 0.12 -0.04 3.95 4.18 2i87A1 SER 83 HB3 0.12 -0.00 0.13 -0.04 3.93 4.13 2i87A1 SER 84 H -0.30 0.00 -0.43 -0.55 8.46 7.19 2i87A1 SER 84 HA -0.15 0.15 0.59 -0.75 4.49 4.32 2i87A1 SER 84 HB2 -0.28 0.08 0.05 -0.04 3.95 3.76 2i87A1 SER 84 HB3 -1.09 -0.03 0.01 -0.04 3.93 2.78 2i87A1 GLY 85 H -0.14 0.55 -0.37 -0.55 8.43 7.92 2i87A1 GLY 85 HA2 -0.08 0.03 0.22 -0.51 4.01 3.67 2i87A1 GLY 85 HA3 -0.07 0.13 0.70 -0.51 4.01 4.26 2i87A1 GLN 86 H -0.18 -0.06 -0.18 -0.55 8.47 7.51 2i87A1 GLN 86 HA -0.09 0.21 0.79 -0.75 4.36 4.52 2i87A1 GLN 86 HB2 -0.15 -0.16 -0.02 -0.04 2.15 1.79 2i87A1 GLN 86 HB3 -0.09 0.18 -0.03 -0.04 2.02 2.05 2i87A1 GLN 86 HG2 -0.08 -0.00 -0.28 -0.04 2.40 2.00 2i87A1 GLN 86 HG3 -0.09 0.02 -0.08 -0.04 2.39 2.20 2i87A1 GLN 86 HE21 -0.03 -0.04 0.02 -0.04 6.97 6.88 2i87A1 GLN 86 HE22 -0.04 0.03 0.01 -0.04 7.69 7.64 2i87A1 PRO 87 HA -0.18 0.09 0.62 -0.51 4.44 4.47 2i87A1 PRO 87 HB2 -0.02 0.09 -0.04 -0.04 2.28 2.27 2i87A1 PRO 87 HB3 -0.03 0.08 0.10 -0.04 2.02 2.12 2i87A1 PRO 87 HG2 -0.02 0.02 0.07 -0.04 2.03 2.06 2i87A1 PRO 87 HG3 -0.04 0.01 0.05 -0.04 2.03 2.02 2i87A1 PRO 87 HD2 -0.05 0.08 0.19 -0.04 3.68 3.86 2i87A1 PRO 87 HD3 -0.06 0.15 0.21 -0.04 3.65 3.91 2i87A1 TYR 88 H -0.14 0.79 0.34 -0.55 8.29 8.73 2i87A1 TYR 88 HA -0.00 -0.03 0.52 -0.75 4.56 4.29 2i87A1 TYR 88 HB2 -0.05 0.08 -0.02 -0.04 3.06 3.03 2i87A1 TYR 88 HB3 -0.03 -0.04 -0.12 -0.04 2.98 2.74 2i87A1 TYR 88 HD2 0.01 0.08 -0.38 -0.04 7.15 6.82 2i87A1 TYR 88 HE2 0.07 0.02 -0.21 -0.04 6.85 6.68 2i87A1 ASP 89 H 0.14 0.53 0.44 -0.55 8.40 8.96 2i87A1 ASP 89 HA 0.03 0.10 0.63 -0.75 4.63 4.63 2i87A1 ASP 89 HB2 0.11 0.05 0.22 -0.04 2.71 3.05 2i87A1 ASP 89 HB3 0.06 -0.03 0.08 -0.04 2.70 2.78 2i87A1 ALA 90 H 0.07 0.29 0.19 -0.55 8.40 8.39 2i87A1 ALA 90 HA -0.10 0.20 0.30 -0.75 4.34 3.98 2i87A1 ALA 90 HB3 -0.08 0.01 -0.14 -0.04 1.41 1.16 2i87A1 VAL 91 H -0.18 0.49 0.31 -0.55 8.24 8.32 2i87A1 VAL 91 HA -0.22 0.18 1.12 -0.75 4.13 4.46 2i87A1 VAL 91 HB -0.59 0.01 0.05 -0.04 2.12 1.55 2i87A1 VAL 91 HG13 -0.27 -0.04 -0.23 -0.04 0.97 0.40 2i87A1 VAL 91 HG23 -0.34 0.03 -0.14 -0.04 0.95 0.46 2i87A1 PHE 92 H 0.02 0.85 0.38 -0.55 8.34 9.04 2i87A1 PHE 92 HA -0.08 0.13 0.71 -0.75 4.62 4.63 2i87A1 PHE 92 HB2 -0.14 0.03 -0.01 -0.04 3.15 3.00 2i87A1 PHE 92 HB3 -0.12 -0.10 0.19 -0.04 3.06 2.99 2i87A1 PHE 92 HD2 -0.15 0.04 -0.17 -0.04 7.28 6.96 2i87A1 PHE 92 HE2 -0.35 0.03 -0.06 -0.04 7.38 6.96 2i87A1 PHE 92 HZ -0.42 -0.00 -0.06 -0.04 7.32 6.79 2i87A1 PRO 93 HA 0.12 0.08 0.89 -0.51 4.44 5.03 2i87A1 PRO 93 HB2 0.08 0.01 0.07 -0.04 2.28 2.41 2i87A1 PRO 93 HB3 0.29 -0.02 0.03 -0.04 2.02 2.28 2i87A1 PRO 93 HG2 0.08 0.03 0.21 -0.04 2.03 2.30 2i87A1 PRO 93 HG3 0.21 0.04 0.07 -0.04 2.03 2.30 2i87A1 PRO 93 HD2 -0.03 0.12 0.33 -0.04 3.68 4.07 2i87A1 PRO 93 HD3 0.10 0.23 0.13 -0.04 3.65 4.06 2i87A1 LEU 94 H 0.06 0.88 0.27 -0.55 8.37 9.03 2i87A1 LEU 94 HA 0.02 0.19 0.80 -0.75 4.35 4.60 2i87A1 LEU 94 HB2 0.03 -0.00 0.20 -0.04 1.64 1.83 2i87A1 LEU 94 HB3 -0.00 -0.09 0.16 -0.04 1.64 1.67 2i87A1 LEU 94 HG -0.03 0.03 -0.34 -0.04 1.64 1.26 2i87A1 LEU 94 HD13 -0.24 -0.03 -0.15 -0.04 0.93 0.47 2i87A1 LEU 94 HD23 -0.15 0.04 -0.12 -0.04 0.89 0.62 2i87A1 LEU 95 H 0.01 0.45 -0.23 -0.55 8.37 8.05 2i87A1 LEU 95 HA -0.04 0.06 0.59 -0.75 4.35 4.20 2i87A1 LEU 95 HB2 -0.08 0.03 -0.14 -0.04 1.64 1.41 2i87A1 LEU 95 HB3 -0.07 -0.05 -0.46 -0.04 1.64 1.01 2i87A1 LEU 95 HG -0.04 0.17 -0.56 -0.04 1.64 1.17 2i87A1 LEU 95 HD13 -0.18 -0.03 -0.20 -0.04 0.93 0.48 2i87A1 LEU 95 HD23 -0.03 -0.00 -0.18 -0.04 0.89 0.64 2i87A1 HIS 96 H 0.05 0.06 0.03 -0.55 8.41 7.99 2i87A1 HIS 96 HA -0.03 0.21 0.65 -0.75 4.63 4.71 2i87A1 HIS 96 HB2 -0.02 -0.05 -0.01 -0.04 3.26 3.15 2i87A1 HIS 96 HB3 -0.02 0.01 -0.08 -0.04 3.20 3.07 2i87A1 HIS 96 HD2 -0.01 -0.01 -0.05 -0.04 6.97 6.85 2i87A1 HIS 96 HE1 -0.01 0.00 -0.02 -0.04 7.75 7.67 2i87A1 GLY 97 H -0.07 0.13 -0.15 -0.55 8.43 7.80 2i87A1 GLY 97 HA2 -0.02 0.16 0.53 -0.51 4.01 4.17 2i87A1 GLY 97 HA3 -0.05 0.21 -0.03 -0.51 4.01 3.62 2i87A1 PRO 98 HA 0.01 0.07 0.50 -0.51 4.44 4.51 2i87A1 PRO 98 HB2 0.00 0.02 0.10 -0.04 2.28 2.36 2i87A1 PRO 98 HB3 0.00 0.09 -0.08 -0.04 2.02 1.99 2i87A1 PRO 98 HG2 -0.01 -0.02 0.11 -0.04 2.03 2.06 2i87A1 PRO 98 HG3 0.01 -0.02 -0.01 -0.04 2.03 1.97 2i87A1 PRO 98 HD2 0.00 0.37 -0.19 -0.04 3.68 3.82 2i87A1 PRO 98 HD3 0.05 -0.07 -0.38 -0.04 3.65 3.20 2i87A1 ASN 99 H 0.00 0.08 -0.08 -0.55 8.53 7.99 2i87A1 ASN 99 HA -0.01 0.16 0.70 -0.75 4.76 4.86 2i87A1 ASN 99 HB2 -0.00 0.04 0.02 -0.04 2.88 2.89 2i87A1 ASN 99 HB3 0.00 0.04 0.04 -0.04 2.79 2.83 2i87A1 ASN 99 HD21 0.03 0.02 0.01 -0.04 7.03 7.05 2i87A1 ASN 99 HD22 0.01 0.04 -0.00 -0.04 7.74 7.75 2i87A1 GLY 100 H -0.02 0.21 0.09 -0.55 8.43 8.17 2i87A1 GLY 100 HA2 -0.02 0.01 0.33 -0.51 4.01 3.82 2i87A1 GLY 100 HA3 -0.03 0.07 0.77 -0.51 4.01 4.31 2i87A1 GLU 101 H -0.05 0.35 0.25 -0.55 8.60 8.61 2i87A1 GLU 101 HA -0.08 0.17 0.40 -0.75 4.29 4.03 2i87A1 GLU 101 HB2 -0.05 -0.03 -0.07 -0.04 2.09 1.90 2i87A1 GLU 101 HB3 -0.07 0.35 0.11 -0.04 1.99 2.34 2i87A1 GLU 101 HG2 -0.11 -0.22 0.19 -0.04 2.34 2.16 2i87A1 GLU 101 HG3 -0.07 0.13 0.23 -0.04 2.34 2.58 2i87A1 ASP 102 H -0.16 0.23 0.15 -0.55 8.40 8.07 2i87A1 ASP 102 HA -0.12 -0.01 0.63 -0.75 4.63 4.39 2i87A1 ASP 102 HB2 -0.20 0.12 0.12 -0.04 2.71 2.71 2i87A1 ASP 102 HB3 -0.11 0.06 -0.00 -0.04 2.70 2.61 2i87A1 GLY 103 H -0.08 0.14 0.01 -0.55 8.43 7.95 2i87A1 GLY 103 HA2 -0.07 0.05 0.26 -0.51 4.01 3.74 2i87A1 GLY 103 HA3 -0.06 0.30 0.54 -0.51 4.01 4.27 2i87A1 THR 104 H -0.08 0.36 -0.35 -0.55 8.28 7.66 2i87A1 THR 104 HA -0.08 0.12 0.21 -0.75 4.39 3.89 2i87A1 THR 104 HB -0.06 0.01 0.08 -0.04 4.32 4.32 2i87A1 THR 104 HG23 -0.05 0.04 0.07 -0.04 1.22 1.23 2i87A1 ILE 105 H -0.14 0.14 0.01 -0.55 8.25 7.70 2i87A1 ILE 105 HA -0.26 0.09 0.39 -0.75 4.18 3.64 2i87A1 ILE 105 HB -0.16 0.06 0.06 -0.04 1.89 1.81 2i87A1 ILE 105 HG12 -1.27 0.01 -0.06 -0.04 1.49 0.12 2i87A1 ILE 105 HG13 -0.18 -0.01 0.02 -0.04 1.21 1.00 2i87A1 ILE 105 HG23 -0.23 0.01 -0.13 -0.04 0.93 0.54 2i87A1 ILE 105 HD13 -0.10 0.01 -0.10 -0.04 0.88 0.65 2i87A1 GLN 106 H -0.25 -0.00 -0.37 -0.55 8.47 7.29 2i87A1 GLN 106 HA -0.57 0.13 0.47 -0.75 4.36 3.63 2i87A1 GLN 106 HB2 -0.15 0.02 -0.08 -0.04 2.15 1.89 2i87A1 GLN 106 HB3 -0.22 -0.04 -0.08 -0.04 2.02 1.64 2i87A1 GLN 106 HG2 -0.04 0.38 0.02 -0.04 2.40 2.72 2i87A1 GLN 106 HG3 -0.36 0.08 -0.02 -0.04 2.39 2.05 2i87A1 GLN 106 HE21 -0.02 -0.06 -0.00 -0.04 6.97 6.84 2i87A1 GLN 106 HE22 0.01 0.22 0.02 -0.04 7.69 7.90 2i87A1 GLY 107 H -0.15 0.40 -0.26 -0.55 8.43 7.87 2i87A1 GLY 107 HA2 -0.04 0.00 0.52 -0.51 4.01 3.99 2i87A1 GLY 107 HA3 -0.07 0.07 0.34 -0.51 4.01 3.84 2i87A1 LEU 108 H -0.17 0.45 -0.08 -0.55 8.37 8.02 2i87A1 LEU 108 HA -0.05 0.01 0.38 -0.75 4.35 3.94 2i87A1 LEU 108 HB2 -0.12 -0.02 0.10 -0.04 1.64 1.56 2i87A1 LEU 108 HB3 -0.29 0.17 0.16 -0.04 1.64 1.65 2i87A1 LEU 108 HG -0.08 -0.03 -0.03 -0.04 1.64 1.46 2i87A1 LEU 108 HD13 -0.15 -0.02 -0.03 -0.04 0.93 0.69 2i87A1 LEU 108 HD23 0.08 -0.00 -0.27 -0.04 0.89 0.65 2i87A1 PHE 109 H -0.28 0.56 -0.14 -0.55 8.34 7.93 2i87A1 PHE 109 HA 0.03 -0.01 0.28 -0.75 4.62 4.17 2i87A1 PHE 109 HB2 -0.41 0.06 0.11 -0.04 3.15 2.88 2i87A1 PHE 109 HB3 0.08 0.18 -0.03 -0.04 3.06 3.25 2i87A1 PHE 109 HD2 -0.29 -0.02 -0.12 -0.04 7.28 6.80 2i87A1 PHE 109 HE2 0.08 -0.02 -0.14 -0.04 7.38 7.25 2i87A1 PHE 109 HZ 0.01 -0.07 -0.16 -0.04 7.32 7.06 2i87A1 GLU 110 H 0.08 0.53 -0.20 -0.55 8.60 8.47 2i87A1 GLU 110 HA 0.22 0.04 0.41 -0.75 4.29 4.21 2i87A1 GLU 110 HB2 0.07 0.08 0.18 -0.04 2.09 2.38 2i87A1 GLU 110 HB3 0.11 -0.05 0.04 -0.04 1.99 2.05 2i87A1 GLU 110 HG2 0.24 0.10 0.08 -0.04 2.34 2.72 2i87A1 GLU 110 HG3 0.11 -0.14 0.00 -0.04 2.34 2.27 2i87A1 VAL 111 H 0.05 0.59 -0.14 -0.55 8.24 8.20 2i87A1 VAL 111 HA 0.04 -0.00 0.39 -0.75 4.13 3.80 2i87A1 VAL 111 HB 0.01 0.11 0.16 -0.04 2.12 2.36 2i87A1 VAL 111 HG13 0.01 -0.03 -0.12 -0.04 0.97 0.79 2i87A1 VAL 111 HG23 0.00 0.00 0.02 -0.04 0.95 0.93 2i87A1 LEU 112 H 0.10 0.46 -0.24 -0.55 8.37 8.15 2i87A1 LEU 112 HA 0.05 0.05 0.52 -0.75 4.35 4.22 2i87A1 LEU 112 HB2 0.14 0.05 -0.08 -0.04 1.64 1.70 2i87A1 LEU 112 HB3 0.08 -0.05 -0.03 -0.04 1.64 1.60 2i87A1 LEU 112 HG 0.04 0.12 -0.07 -0.04 1.64 1.69 2i87A1 LEU 112 HD13 0.05 -0.01 -0.16 -0.04 0.93 0.76 2i87A1 LEU 112 HD23 0.01 -0.02 -0.25 -0.04 0.89 0.58 2i87A1 ASP 113 H 0.13 0.27 -0.47 -0.55 8.40 7.78 2i87A1 ASP 113 HA 0.18 0.01 0.25 -0.75 4.63 4.32 2i87A1 ASP 113 HB2 0.10 0.02 -0.21 -0.04 2.71 2.58 2i87A1 ASP 113 HB3 0.11 0.07 -0.02 -0.04 2.70 2.81 2i87A1 VAL 114 H 0.15 0.55 0.01 -0.55 8.24 8.40 2i87A1 VAL 114 HA -0.04 0.23 0.68 -0.75 4.13 4.25 2i87A1 VAL 114 HB 0.04 -0.15 0.02 -0.04 2.12 1.99 2i87A1 VAL 114 HG13 -0.23 0.02 -0.24 -0.04 0.97 0.49 2i87A1 VAL 114 HG23 0.13 -0.03 -0.30 -0.04 0.95 0.71 2i87A1 PRO 115 HA -0.32 0.03 0.56 -0.51 4.44 4.20 2i87A1 PRO 115 HB2 -0.22 0.08 -0.02 -0.04 2.28 2.07 2i87A1 PRO 115 HB3 -0.73 -0.02 0.10 -0.04 2.02 1.33 2i87A1 PRO 115 HG2 -0.14 -0.19 -0.34 -0.04 2.03 1.32 2i87A1 PRO 115 HG3 -0.21 0.17 -0.00 -0.04 2.03 1.95 2i87A1 PRO 115 HD2 -0.12 0.05 0.18 -0.04 3.68 3.75 2i87A1 PRO 115 HD3 -0.42 0.22 0.18 -0.04 3.65 3.60 2i87A1 TYR 116 H -0.43 0.25 0.25 -0.55 8.29 7.80 2i87A1 TYR 116 HA -0.26 0.07 1.07 -0.75 4.56 4.68 2i87A1 TYR 116 HB2 -0.08 0.07 0.02 -0.04 3.06 3.03 2i87A1 TYR 116 HB3 -0.45 -0.01 -0.20 -0.04 2.98 2.29 2i87A1 TYR 116 HD2 0.03 0.30 -0.27 -0.04 7.15 7.16 2i87A1 TYR 116 HE2 0.07 0.07 -0.22 -0.04 6.85 6.74 2i87A1 VAL 117 H -0.13 0.67 0.36 -0.55 8.24 8.60 2i87A1 VAL 117 HA -0.25 0.03 0.62 -0.75 4.13 3.78 2i87A1 VAL 117 HB -0.64 -0.02 0.24 -0.04 2.12 1.66 2i87A1 VAL 117 HG13 -0.97 -0.02 -0.13 -0.04 0.97 -0.19 2i87A1 VAL 117 HG23 -0.61 0.03 -0.17 -0.04 0.95 0.16 2i87A1 GLY 118 H -0.16 0.09 0.21 -0.55 8.43 8.03 2i87A1 GLY 118 HA2 -0.08 -0.03 0.38 -0.51 4.01 3.77 2i87A1 GLY 118 HA3 -0.08 0.08 0.46 -0.51 4.01 3.96 2i87A1 ASN 119 H 0.00 0.14 0.31 -0.55 8.53 8.44 2i87A1 ASN 119 HA -0.01 0.00 0.53 -0.75 4.76 4.53 2i87A1 ASN 119 HB2 -0.01 0.00 0.22 -0.04 2.88 3.05 2i87A1 ASN 119 HB3 -0.02 -0.09 0.04 -0.04 2.79 2.68 2i87A1 ASN 119 HD21 -0.03 0.43 0.33 -0.04 7.03 7.71 2i87A1 ASN 119 HD22 -0.03 0.20 0.33 -0.04 7.74 8.20 2i87A1 GLY 120 H 0.02 0.12 0.22 -0.55 8.43 8.25 2i87A1 GLY 120 HA2 0.31 0.22 0.56 -0.51 4.01 4.60 2i87A1 GLY 120 HA3 0.10 0.04 0.38 -0.51 4.01 4.02 2i87A1 VAL 121 H 0.07 0.22 0.13 -0.55 8.24 8.12 2i87A1 VAL 121 HA -0.03 0.04 0.23 -0.75 4.13 3.62 2i87A1 VAL 121 HB 0.01 -0.02 0.15 -0.04 2.12 2.22 2i87A1 VAL 121 HG13 -0.03 0.03 -0.12 -0.04 0.97 0.81 2i87A1 VAL 121 HG23 -0.00 0.03 -0.07 -0.04 0.95 0.87 2i87A1 LEU 122 H -0.00 0.12 -0.01 -0.55 8.37 7.93 2i87A1 LEU 122 HA -0.03 0.07 0.33 -0.75 4.35 3.96 2i87A1 LEU 122 HB2 -0.02 -0.01 0.07 -0.04 1.64 1.65 2i87A1 LEU 122 HB3 -0.02 0.05 0.08 -0.04 1.64 1.71 2i87A1 LEU 122 HG -0.04 0.10 -0.19 -0.04 1.64 1.47 2i87A1 LEU 122 HD13 -0.04 -0.02 0.01 -0.04 0.93 0.85 2i87A1 LEU 122 HD23 -0.03 0.02 -0.03 -0.04 0.89 0.81 2i87A1 SER 123 H -0.03 0.03 -0.27 -0.55 8.46 7.64 2i87A1 SER 123 HA -0.07 0.21 0.25 -0.75 4.49 4.13 2i87A1 SER 123 HB2 -0.10 -0.08 -0.08 -0.04 3.95 3.65 2i87A1 SER 123 HB3 -0.10 0.46 -0.16 -0.04 3.93 4.09 2i87A1 ALA 124 H -0.03 0.64 -0.19 -0.55 8.40 8.28 2i87A1 ALA 124 HA -0.04 -0.02 0.38 -0.75 4.34 3.91 2i87A1 ALA 124 HB3 -0.04 -0.02 -0.00 -0.04 1.41 1.31 2i87A1 ALA 125 H -0.05 0.65 -0.29 -0.55 8.40 8.16 2i87A1 ALA 125 HA -0.07 -0.03 0.17 -0.75 4.34 3.66 2i87A1 ALA 125 HB3 -0.05 -0.01 0.01 -0.04 1.41 1.32 2i87A1 SER 126 H -0.06 0.74 -0.09 -0.55 8.46 8.50 2i87A1 SER 126 HA -0.08 -0.03 0.66 -0.75 4.49 4.28 2i87A1 SER 126 HB2 -0.10 -0.07 0.01 -0.04 3.95 3.76 2i87A1 SER 126 HB3 -0.07 -0.03 0.08 -0.04 3.93 3.87 2i87A1 SER 127 H -0.08 0.58 -0.10 -0.55 8.46 8.32 2i87A1 SER 127 HA -0.13 0.08 0.54 -0.75 4.49 4.23 2i87A1 SER 127 HB2 -0.03 0.04 0.04 -0.04 3.95 3.96 2i87A1 SER 127 HB3 -0.05 0.02 0.04 -0.04 3.93 3.89 2i87A1 MET 128 H -0.09 0.34 -0.32 -0.55 8.47 7.86 2i87A1 MET 128 HA -0.09 0.13 0.83 -0.75 4.52 4.64 2i87A1 MET 128 HB2 -0.13 -0.05 0.14 -0.04 2.15 2.07 2i87A1 MET 128 HB3 -0.10 0.10 0.10 -0.04 2.03 2.09 2i87A1 MET 128 HG2 -0.14 -0.19 0.12 -0.04 2.63 2.37 2i87A1 MET 128 HG3 -0.10 0.09 0.12 -0.04 2.56 2.63 2i87A1 MET 128 HE3 -0.06 0.03 0.02 -0.04 2.10 2.05 2i87A1 ASP 129 H -0.09 0.41 -0.28 -0.55 8.40 7.89 2i87A1 ASP 129 HA -0.07 0.26 1.05 -0.75 4.63 5.11 2i87A1 ASP 129 HB2 -0.06 0.07 0.08 -0.04 2.71 2.75 2i87A1 ASP 129 HB3 -0.08 0.04 0.27 -0.04 2.70 2.90 2i87A1 LYS 130 H -0.08 0.81 0.27 -0.55 8.42 8.87 2i87A1 LYS 130 HA -0.13 0.17 0.08 -0.75 4.32 3.69 2i87A1 LYS 130 HB2 -0.10 -0.11 0.04 -0.04 1.87 1.66 2i87A1 LYS 130 HB3 -0.13 0.00 0.05 -0.04 1.79 1.67 2i87A1 LYS 130 HG2 -0.07 0.00 0.03 -0.04 1.46 1.38 2i87A1 LYS 130 HG3 -0.07 0.20 0.10 -0.04 1.46 1.64 2i87A1 LYS 130 HD2 -0.06 0.01 0.02 -0.04 1.69 1.62 2i87A1 LYS 130 HD3 -0.06 -0.07 -0.02 -0.04 1.68 1.48 2i87A1 LYS 130 HE2 -0.03 -0.12 0.01 -0.04 2.99 2.81 2i87A1 LYS 130 HE3 -0.04 -0.07 0.03 -0.04 2.99 2.86 2i87A1 LEU 131 H -0.09 0.03 -0.23 -0.55 8.37 7.53 2i87A1 LEU 131 HA -0.14 0.15 0.56 -0.75 4.35 4.17 2i87A1 LEU 131 HB2 -0.05 -0.01 0.00 -0.04 1.64 1.54 2i87A1 LEU 131 HB3 -0.04 -0.06 0.04 -0.04 1.64 1.54 2i87A1 LEU 131 HG 0.02 0.02 -0.19 -0.04 1.64 1.45 2i87A1 LEU 131 HD13 0.12 0.01 -0.02 -0.04 0.93 1.00 2i87A1 LEU 131 HD23 0.02 -0.00 -0.09 -0.04 0.89 0.77 2i87A1 VAL 132 H -0.08 0.06 -0.10 -0.55 8.24 7.57 2i87A1 VAL 132 HA -0.06 0.02 0.45 -0.75 4.13 3.79 2i87A1 VAL 132 HB -0.09 0.15 0.20 -0.04 2.12 2.33 2i87A1 VAL 132 HG13 -0.08 0.01 -0.09 -0.04 0.97 0.77 2i87A1 VAL 132 HG23 -0.04 -0.03 0.03 -0.04 0.95 0.87 2i87A1 MET 133 H -0.18 0.69 -0.12 -0.55 8.47 8.32 2i87A1 MET 133 HA -0.43 -0.01 0.33 -0.75 4.52 3.66 2i87A1 MET 133 HB2 -0.25 0.28 0.13 -0.04 2.15 2.27 2i87A1 MET 133 HB3 -0.29 0.07 0.11 -0.04 2.03 1.89 2i87A1 MET 133 HG2 -1.32 -0.04 -0.14 -0.04 2.63 1.09 2i87A1 MET 133 HG3 -0.46 -0.06 0.01 -0.04 2.56 2.00 2i87A1 MET 133 HE3 -0.06 0.05 0.09 -0.04 2.10 2.14 2i87A1 LYS 134 H -0.26 0.43 -0.25 -0.55 8.42 7.78 2i87A1 LYS 134 HA -0.14 0.03 0.36 -0.75 4.32 3.82 2i87A1 LYS 134 HB2 -0.33 0.02 0.20 -0.04 1.87 1.72 2i87A1 LYS 134 HB3 -0.38 -0.04 0.03 -0.04 1.79 1.36 2i87A1 LYS 134 HG2 -0.19 0.01 0.03 -0.04 1.46 1.27 2i87A1 LYS 134 HG3 -0.26 0.20 0.15 -0.04 1.46 1.50 2i87A1 LYS 134 HD2 -0.54 -0.07 -0.05 -0.04 1.69 0.99 2i87A1 LYS 134 HD3 -1.36 -0.04 -0.03 -0.04 1.68 0.21 2i87A1 LYS 134 HE2 -0.19 -0.02 -0.02 -0.04 2.99 2.71 2i87A1 LYS 134 HE3 -0.27 -0.07 -0.07 -0.04 2.99 2.54 2i87A1 GLN 135 H -0.08 0.52 -0.24 -0.55 8.47 8.13 2i87A1 GLN 135 HA 0.10 0.00 0.38 -0.75 4.36 4.09 2i87A1 GLN 135 HB2 -0.02 0.11 0.16 -0.04 2.15 2.36 2i87A1 GLN 135 HB3 0.03 -0.06 0.06 -0.04 2.02 2.01 2i87A1 GLN 135 HG2 0.10 -0.05 0.00 -0.04 2.40 2.41 2i87A1 GLN 135 HG3 0.05 0.24 0.06 -0.04 2.39 2.70 2i87A1 GLN 135 HE21 0.01 -0.05 -0.03 -0.04 6.97 6.86 2i87A1 GLN 135 HE22 0.03 0.02 -0.01 -0.04 7.69 7.68 2i87A1 LEU 136 H -0.13 0.57 -0.21 -0.55 8.37 8.05 2i87A1 LEU 136 HA 0.03 0.00 0.36 -0.75 4.35 3.99 2i87A1 LEU 136 HB2 -0.23 0.08 0.06 -0.04 1.64 1.51 2i87A1 LEU 136 HB3 -0.01 0.14 -0.05 -0.04 1.64 1.68 2i87A1 LEU 136 HG -0.11 0.18 -0.01 -0.04 1.64 1.66 2i87A1 LEU 136 HD13 -0.09 0.01 -0.04 -0.04 0.93 0.76 2i87A1 LEU 136 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.77 2i87A1 PHE 137 H -0.10 0.52 -0.16 -0.55 8.34 8.05 2i87A1 PHE 137 HA 0.05 0.02 0.32 -0.75 4.62 4.25 2i87A1 PHE 137 HB2 0.03 0.10 0.07 -0.04 3.15 3.30 2i87A1 PHE 137 HB3 0.04 -0.03 -0.08 -0.04 3.06 2.94 2i87A1 PHE 137 HD2 -0.01 0.03 -0.17 -0.04 7.28 7.09 2i87A1 PHE 137 HE2 -0.06 0.02 -0.15 -0.04 7.38 7.15 2i87A1 PHE 137 HZ -0.08 -0.16 -0.11 -0.04 7.32 6.93 2i87A1 GLU 138 H 0.18 0.57 -0.16 -0.55 8.60 8.64 2i87A1 GLU 138 HA 0.15 0.09 0.39 -0.75 4.29 4.16 2i87A1 GLU 138 HB2 0.19 0.11 0.13 -0.04 2.09 2.47 2i87A1 GLU 138 HB3 0.14 0.07 0.11 -0.04 1.99 2.27 2i87A1 GLU 138 HG2 0.10 -0.03 -0.08 -0.04 2.34 2.29 2i87A1 GLU 138 HG3 0.12 0.00 0.04 -0.04 2.34 2.46 2i87A1 HIS 139 H 0.20 0.51 -0.16 -0.55 8.41 8.42 2i87A1 HIS 139 HA 0.05 -0.02 0.37 -0.75 4.63 4.28 2i87A1 HIS 139 HB2 0.04 -0.04 0.12 -0.04 3.26 3.35 2i87A1 HIS 139 HB3 0.05 0.16 0.14 -0.04 3.20 3.51 2i87A1 HIS 139 HD2 0.04 0.06 -0.14 -0.04 6.97 6.88 2i87A1 HIS 139 HE1 0.02 -0.06 0.01 -0.04 7.75 7.68 2i87A1 ARG 140 H 0.16 0.28 -0.51 -0.55 8.46 7.84 2i87A1 ARG 140 HA 0.00 0.05 0.46 -0.75 4.34 4.10 2i87A1 ARG 140 HB2 0.17 0.07 0.08 -0.04 1.90 2.17 2i87A1 ARG 140 HB3 0.14 0.02 0.04 -0.04 1.80 1.96 2i87A1 ARG 140 HG2 0.09 -0.02 -0.06 -0.04 1.67 1.63 2i87A1 ARG 140 HG3 0.06 -0.03 0.11 -0.04 1.67 1.77 2i87A1 ARG 140 HD2 0.11 0.00 -0.02 -0.04 3.22 3.27 2i87A1 ARG 140 HD3 0.12 0.00 -0.04 -0.04 3.22 3.26 2i87A1 GLY 141 H 0.06 0.35 -0.41 -0.55 8.43 7.87 2i87A1 GLY 141 HA2 0.03 0.02 0.26 -0.51 4.01 3.81 2i87A1 GLY 141 HA3 0.01 0.03 0.44 -0.51 4.01 3.97 2i87A1 LEU 142 H 0.09 0.51 -0.04 -0.55 8.37 8.38 2i87A1 LEU 142 HA 0.03 0.11 0.60 -0.75 4.35 4.34 2i87A1 LEU 142 HB2 0.04 -0.00 -0.02 -0.04 1.64 1.62 2i87A1 LEU 142 HB3 -0.04 -0.01 -0.12 -0.04 1.64 1.43 2i87A1 LEU 142 HG 0.02 0.05 -0.22 -0.04 1.64 1.46 2i87A1 LEU 142 HD13 -0.21 -0.03 -0.17 -0.04 0.93 0.47 2i87A1 LEU 142 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 2i87A1 PRO 143 HA 0.13 0.07 0.42 -0.51 4.44 4.56 2i87A1 PRO 143 HB2 0.03 0.13 0.11 -0.04 2.28 2.50 2i87A1 PRO 143 HB3 0.03 -0.02 0.11 -0.04 2.02 2.11 2i87A1 PRO 143 HG2 0.01 -0.02 -0.01 -0.04 2.03 1.97 2i87A1 PRO 143 HG3 -0.03 -0.02 0.09 -0.04 2.03 2.03 2i87A1 PRO 143 HD2 0.05 -0.00 0.12 -0.04 3.68 3.81 2i87A1 PRO 143 HD3 0.02 0.18 0.22 -0.04 3.65 4.03 2i87A1 GLN 144 H 0.23 0.25 0.24 -0.55 8.47 8.65 2i87A1 GLN 144 HA 0.30 0.08 0.80 -0.75 4.36 4.79 2i87A1 GLN 144 HB2 0.23 -0.01 -0.04 -0.04 2.15 2.29 2i87A1 GLN 144 HB3 0.18 0.03 0.07 -0.04 2.02 2.26 2i87A1 GLN 144 HG2 0.18 0.11 -0.15 -0.04 2.40 2.50 2i87A1 GLN 144 HG3 0.19 0.13 -0.49 -0.04 2.39 2.19 2i87A1 GLN 144 HE21 0.21 0.17 0.08 -0.04 6.97 7.39 2i87A1 GLN 144 HE22 0.23 0.02 -0.07 -0.04 7.69 7.83 2i87A1 LEU 145 H 0.09 0.13 0.10 -0.55 8.37 8.14 2i87A1 LEU 145 HA -0.23 0.05 0.44 -0.75 4.35 3.87 2i87A1 LEU 145 HB2 0.00 -0.04 0.09 -0.04 1.64 1.66 2i87A1 LEU 145 HB3 -0.09 0.14 0.06 -0.04 1.64 1.71 2i87A1 LEU 145 HG -0.50 -0.09 -0.03 -0.04 1.64 0.98 2i87A1 LEU 145 HD13 -0.10 0.04 -0.03 -0.04 0.93 0.80 2i87A1 LEU 145 HD23 -0.58 0.00 -0.10 -0.04 0.89 0.17 2i87A1 PRO 146 HA 0.04 0.07 0.48 -0.51 4.44 4.53 2i87A1 PRO 146 HB2 -0.01 -0.07 0.11 -0.04 2.28 2.27 2i87A1 PRO 146 HB3 -0.01 0.08 0.12 -0.04 2.02 2.17 2i87A1 PRO 146 HG2 -0.00 0.03 0.13 -0.04 2.03 2.15 2i87A1 PRO 146 HG3 0.02 0.07 0.12 -0.04 2.03 2.20 2i87A1 PRO 146 HD2 -0.06 0.06 0.24 -0.04 3.68 3.87 2i87A1 PRO 146 HD3 -0.07 0.11 0.25 -0.04 3.65 3.90 2i87A1 TYR 147 H -0.14 0.27 0.28 -0.55 8.29 8.15 2i87A1 TYR 147 HA 0.00 0.14 0.80 -0.75 4.56 4.75 2i87A1 TYR 147 HB2 0.01 0.01 0.08 -0.04 3.06 3.11 2i87A1 TYR 147 HB3 0.02 0.10 -0.19 -0.04 2.98 2.86 2i87A1 TYR 147 HD2 0.02 0.13 -0.23 -0.04 7.15 7.03 2i87A1 TYR 147 HE2 0.03 -0.02 -0.11 -0.04 6.85 6.70 2i87A1 ILE 148 H 0.17 0.83 0.45 -0.55 8.25 9.16 2i87A1 ILE 148 HA -0.05 0.10 0.71 -0.75 4.18 4.19 2i87A1 ILE 148 HB 0.10 -0.01 0.04 -0.04 1.89 1.98 2i87A1 ILE 148 HG12 -0.01 0.01 -0.29 -0.04 1.49 1.16 2i87A1 ILE 148 HG13 0.03 -0.06 -0.16 -0.04 1.21 0.99 2i87A1 ILE 148 HG23 0.28 -0.02 -0.15 -0.04 0.93 1.00 2i87A1 ILE 148 HD13 -0.07 0.12 0.11 -0.04 0.88 1.00 2i87A1 SER 149 H 0.14 0.25 0.20 -0.55 8.46 8.50 2i87A1 SER 149 HA -0.08 0.23 0.92 -0.75 4.49 4.81 2i87A1 SER 149 HB2 0.01 0.04 0.14 -0.04 3.95 4.10 2i87A1 SER 149 HB3 0.20 0.02 -0.06 -0.04 3.93 4.05 2i87A1 PHE 150 H -0.45 0.55 0.33 -0.55 8.34 8.22 2i87A1 PHE 150 HA 0.11 0.05 0.39 -0.75 4.62 4.42 2i87A1 PHE 150 HB2 0.19 -0.04 0.10 -0.04 3.15 3.36 2i87A1 PHE 150 HB3 0.13 0.18 0.09 -0.04 3.06 3.42 2i87A1 PHE 150 HD2 0.24 0.08 -0.43 -0.04 7.28 7.12 2i87A1 PHE 150 HE2 -0.03 0.02 -0.20 -0.04 7.38 7.14 2i87A1 PHE 150 HZ -0.15 0.01 -0.17 -0.04 7.32 6.97 2i87A1 LEU 151 H 0.26 0.12 0.20 -0.55 8.37 8.41 2i87A1 LEU 151 HA 0.16 0.30 1.07 -0.75 4.35 5.12 2i87A1 LEU 151 HB2 0.13 -0.13 0.15 -0.04 1.64 1.75 2i87A1 LEU 151 HB3 0.07 -0.03 0.19 -0.04 1.64 1.83 2i87A1 LEU 151 HG 0.10 -0.03 0.03 -0.04 1.64 1.70 2i87A1 LEU 151 HD13 0.06 0.02 0.03 -0.04 0.93 1.01 2i87A1 LEU 151 HD23 0.05 0.03 0.06 -0.04 0.89 0.99 2i87A1 ARG 152 H -0.03 0.77 0.36 -0.55 8.46 9.01 2i87A1 ARG 152 HA -0.89 0.07 0.41 -0.75 4.34 3.18 2i87A1 ARG 152 HB2 -0.66 0.11 0.24 -0.04 1.90 1.54 2i87A1 ARG 152 HB3 -0.26 -0.05 0.19 -0.04 1.80 1.64 2i87A1 ARG 152 HG2 -0.38 -0.07 -0.07 -0.04 1.67 1.10 2i87A1 ARG 152 HG3 -1.21 0.04 0.06 -0.04 1.67 0.51 2i87A1 ARG 152 HD2 -0.24 0.14 0.06 -0.04 3.22 3.13 2i87A1 ARG 152 HD3 -0.18 -0.05 0.01 -0.04 3.22 2.96 2i87A1 SER 153 H -0.03 0.12 -0.10 -0.55 8.46 7.91 2i87A1 SER 153 HA -0.04 0.11 0.30 -0.75 4.49 4.11 2i87A1 SER 153 HB2 -0.00 0.07 0.03 -0.04 3.95 4.00 2i87A1 SER 153 HB3 -0.02 0.04 0.10 -0.04 3.93 4.01 2i87A1 GLU 154 H 0.13 0.06 -0.30 -0.55 8.60 7.95 2i87A1 GLU 154 HA 0.16 0.12 0.68 -0.75 4.29 4.50 2i87A1 GLU 154 HB2 0.28 0.05 0.17 -0.04 2.09 2.55 2i87A1 GLU 154 HB3 0.23 0.05 0.01 -0.04 1.99 2.24 2i87A1 GLU 154 HG2 0.19 0.07 0.05 -0.04 2.34 2.61 2i87A1 GLU 154 HG3 0.14 -0.08 0.02 -0.04 2.34 2.39 2i87A1 TYR 155 H 0.32 0.52 -0.05 -0.55 8.29 8.52 2i87A1 TYR 155 HA -0.07 0.00 0.31 -0.75 4.56 4.05 2i87A1 TYR 155 HB2 0.38 0.01 0.02 -0.04 3.06 3.44 2i87A1 TYR 155 HB3 0.15 0.14 0.07 -0.04 2.98 3.29 2i87A1 TYR 155 HD2 -0.17 0.02 -0.12 -0.04 7.15 6.84 2i87A1 TYR 155 HE2 0.01 0.01 -0.06 -0.04 6.85 6.77 2i87A1 GLU 156 H 0.06 0.47 -0.24 -0.55 8.60 8.35 2i87A1 GLU 156 HA -0.04 0.02 0.31 -0.75 4.29 3.83 2i87A1 GLU 156 HB2 -0.04 0.08 0.13 -0.04 2.09 2.22 2i87A1 GLU 156 HB3 -0.06 -0.01 -0.02 -0.04 1.99 1.86 2i87A1 GLU 156 HG2 -0.02 -0.02 0.01 -0.04 2.34 2.27 2i87A1 GLU 156 HG3 -0.02 0.04 -0.00 -0.04 2.34 2.31 2i87A1 LYS 157 H -0.13 0.24 -0.32 -0.55 8.42 7.66 2i87A1 LYS 157 HA -0.23 0.29 1.17 -0.75 4.32 4.80 2i87A1 LYS 157 HB2 -0.50 -0.03 0.14 -0.04 1.87 1.44 2i87A1 LYS 157 HB3 -0.23 -0.01 -0.00 -0.04 1.79 1.50 2i87A1 LYS 157 HG2 -0.20 0.11 0.10 -0.04 1.46 1.43 2i87A1 LYS 157 HG3 -0.48 0.06 0.09 -0.04 1.46 1.08 2i87A1 LYS 157 HD2 -0.23 -0.03 -0.00 -0.04 1.69 1.39 2i87A1 LYS 157 HD3 -1.07 -0.02 -0.03 -0.04 1.68 0.52 2i87A1 LYS 157 HE2 -0.22 -0.00 0.02 -0.04 2.99 2.75 2i87A1 LYS 157 HE3 -0.12 -0.00 0.01 -0.04 2.99 2.83 2i87A1 TYR 158 H -0.10 0.46 -0.12 -0.55 8.29 7.98 2i87A1 TYR 158 HA -0.06 0.15 0.87 -0.75 4.56 4.77 2i87A1 TYR 158 HB2 -0.05 0.16 0.09 -0.04 3.06 3.22 2i87A1 TYR 158 HB3 -0.04 -0.14 0.17 -0.04 2.98 2.93 2i87A1 TYR 158 HD2 -0.01 -0.02 0.05 -0.04 7.15 7.12 2i87A1 TYR 158 HE2 -0.00 -0.01 -0.01 -0.04 6.85 6.79 2i87A1 GLU 159 H -0.22 0.31 -0.17 -0.55 8.60 7.98 2i87A1 GLU 159 HA -0.65 0.02 0.35 -0.75 4.29 3.25 2i87A1 GLU 159 HB2 -0.75 0.28 0.13 -0.04 2.09 1.71 2i87A1 GLU 159 HB3 -0.25 -0.05 0.11 -0.04 1.99 1.76 2i87A1 GLU 159 HG2 -0.16 -0.04 -0.24 -0.04 2.34 1.85 2i87A1 GLU 159 HG3 -0.46 -0.06 -0.04 -0.04 2.34 1.75 2i87A1 HIS 160 H 0.03 0.15 -0.14 -0.55 8.41 7.90 2i87A1 HIS 160 HA -0.04 0.05 0.31 -0.75 4.63 4.19 2i87A1 HIS 160 HB2 -0.03 0.03 0.08 -0.04 3.26 3.31 2i87A1 HIS 160 HB3 -0.01 -0.01 0.08 -0.04 3.20 3.21 2i87A1 HIS 160 HD2 -0.01 0.00 -0.00 -0.04 6.97 6.92 2i87A1 HIS 160 HE1 0.00 0.03 -0.06 -0.04 7.75 7.68 2i87A1 ASN 161 H 0.15 0.12 -0.21 -0.55 8.53 8.04 2i87A1 ASN 161 HA 0.13 0.04 0.28 -0.75 4.76 4.46 2i87A1 ASN 161 HB2 0.04 0.10 0.06 -0.04 2.88 3.04 2i87A1 ASN 161 HB3 -0.00 0.03 -0.03 -0.04 2.79 2.74 2i87A1 ASN 161 HD21 0.04 0.02 0.01 -0.04 7.03 7.06 2i87A1 ASN 161 HD22 -0.03 0.03 0.01 -0.04 7.74 7.70 2i87A1 ILE 162 H -0.02 0.60 -0.09 -0.55 8.25 8.20 2i87A1 ILE 162 HA -0.03 0.04 0.57 -0.75 4.18 4.00 2i87A1 ILE 162 HB -0.13 0.10 0.08 -0.04 1.89 1.91 2i87A1 ILE 162 HG12 -0.11 -0.01 -0.05 -0.04 1.49 1.28 2i87A1 ILE 162 HG13 -0.03 0.03 0.01 -0.04 1.21 1.18 2i87A1 ILE 162 HG23 -0.46 -0.02 -0.20 -0.04 0.93 0.21 2i87A1 ILE 162 HD13 -0.17 -0.03 -0.32 -0.04 0.88 0.33 2i87A1 LEU 163 H -0.05 0.72 -0.01 -0.55 8.37 8.48 2i87A1 LEU 163 HA 0.04 -0.02 0.37 -0.75 4.35 3.99 2i87A1 LEU 163 HB2 -0.12 0.13 0.11 -0.04 1.64 1.72 2i87A1 LEU 163 HB3 0.00 -0.10 0.03 -0.04 1.64 1.53 2i87A1 LEU 163 HG 0.03 0.22 0.07 -0.04 1.64 1.92 2i87A1 LEU 163 HD13 0.01 -0.03 -0.08 -0.04 0.93 0.79 2i87A1 LEU 163 HD23 0.17 -0.03 -0.05 -0.04 0.89 0.94 2i87A1 LYS 164 H -0.11 0.51 -0.23 -0.55 8.42 8.04 2i87A1 LYS 164 HA -0.04 0.00 0.52 -0.75 4.32 4.05 2i87A1 LYS 164 HB2 -0.18 -0.01 0.06 -0.04 1.87 1.70 2i87A1 LYS 164 HB3 -0.02 0.11 0.09 -0.04 1.79 1.93 2i87A1 LYS 164 HG2 0.01 -0.04 0.01 -0.04 1.46 1.40 2i87A1 LYS 164 HG3 0.02 -0.03 0.00 -0.04 1.46 1.40 2i87A1 LYS 164 HD2 0.08 -0.03 -0.04 -0.04 1.69 1.65 2i87A1 LYS 164 HD3 0.02 0.04 -0.13 -0.04 1.68 1.57 2i87A1 LYS 164 HE2 0.04 0.00 -0.03 -0.04 2.99 2.96 2i87A1 LYS 164 HE3 0.07 -0.03 -0.03 -0.04 2.99 2.96 2i87A1 LEU 165 H -0.01 0.50 -0.13 -0.55 8.37 8.19 2i87A1 LEU 165 HA -0.00 0.03 0.51 -0.75 4.35 4.13 2i87A1 LEU 165 HB2 -0.00 0.12 0.26 -0.04 1.64 1.98 2i87A1 LEU 165 HB3 0.02 0.00 0.03 -0.04 1.64 1.64 2i87A1 LEU 165 HG -0.01 -0.02 0.03 -0.04 1.64 1.61 2i87A1 LEU 165 HD13 0.01 -0.01 0.00 -0.04 0.93 0.89 2i87A1 LEU 165 HD23 -0.01 -0.00 0.03 -0.04 0.89 0.86 2i87A1 VAL 166 H 0.01 0.49 -0.23 -0.55 8.24 7.96 2i87A1 VAL 166 HA -0.03 0.00 0.25 -0.75 4.13 3.60 2i87A1 VAL 166 HB 0.02 0.14 0.13 -0.04 2.12 2.37 2i87A1 VAL 166 HG13 -0.25 -0.01 -0.24 -0.04 0.97 0.43 2i87A1 VAL 166 HG23 0.06 0.04 -0.07 -0.04 0.95 0.93 2i87A1 ASN 167 H 0.04 0.41 -0.08 -0.55 8.53 8.35 2i87A1 ASN 167 HA 0.11 0.04 0.38 -0.75 4.76 4.54 2i87A1 ASN 167 HB2 0.04 0.04 0.18 -0.04 2.88 3.10 2i87A1 ASN 167 HB3 0.08 -0.02 -0.00 -0.04 2.79 2.80 2i87A1 ASN 167 HD21 0.09 -0.14 0.02 -0.04 7.03 6.95 2i87A1 ASN 167 HD22 0.09 0.04 0.02 -0.04 7.74 7.85 2i87A1 ASP 168 H 0.01 0.63 -0.18 -0.55 8.40 8.32 2i87A1 ASP 168 HA 0.02 0.02 0.46 -0.75 4.63 4.37 2i87A1 ASP 168 HB2 0.00 0.03 0.10 -0.04 2.71 2.81 2i87A1 ASP 168 HB3 0.01 -0.07 0.07 -0.04 2.70 2.67 2i87A1 LYS 169 H -0.01 0.54 -0.15 -0.55 8.42 8.24 2i87A1 LYS 169 HA -0.01 0.14 0.97 -0.75 4.32 4.66 2i87A1 LYS 169 HB2 -0.03 0.03 0.02 -0.04 1.87 1.84 2i87A1 LYS 169 HB3 -0.03 -0.07 -0.02 -0.04 1.79 1.62 2i87A1 LYS 169 HG2 -0.01 0.01 -0.03 -0.04 1.46 1.39 2i87A1 LYS 169 HG3 -0.03 -0.08 -0.02 -0.04 1.46 1.30 2i87A1 LYS 169 HD2 -0.02 0.04 0.01 -0.04 1.69 1.69 2i87A1 LYS 169 HD3 -0.01 -0.01 -0.15 -0.04 1.68 1.47 2i87A1 LYS 169 HE2 -0.02 -0.05 -0.01 -0.04 2.99 2.87 2i87A1 LYS 169 HE3 -0.03 0.01 0.01 -0.04 2.99 2.93 2i87A1 LEU 170 H -0.06 0.84 0.18 -0.55 8.37 8.78 2i87A1 LEU 170 HA -0.05 0.09 0.67 -0.75 4.35 4.31 2i87A1 LEU 170 HB2 -0.20 -0.01 -0.09 -0.04 1.64 1.31 2i87A1 LEU 170 HB3 -0.15 0.04 -0.23 -0.04 1.64 1.26 2i87A1 LEU 170 HG -0.03 0.02 -0.27 -0.04 1.64 1.32 2i87A1 LEU 170 HD13 -0.03 0.02 -0.40 -0.04 0.93 0.47 2i87A1 LEU 170 HD23 -0.04 -0.02 -0.26 -0.04 0.89 0.52 2i87A1 ASN 171 H -0.04 0.14 0.14 -0.55 8.53 8.22 2i87A1 ASN 171 HA 0.03 0.09 0.72 -0.75 4.76 4.85 2i87A1 ASN 171 HB2 0.00 -0.02 0.15 -0.04 2.88 2.97 2i87A1 ASN 171 HB3 0.03 0.08 0.00 -0.04 2.79 2.86 2i87A1 ASN 171 HD21 0.02 -0.02 0.01 -0.04 7.03 6.99 2i87A1 ASN 171 HD22 0.02 -0.01 0.02 -0.04 7.74 7.73 2i87A1 TYR 172 H 0.23 0.09 0.09 -0.55 8.29 8.15 2i87A1 TYR 172 HA -0.00 0.03 0.27 -0.75 4.56 4.11 2i87A1 TYR 172 HB2 -0.00 -0.01 0.10 -0.04 3.06 3.09 2i87A1 TYR 172 HB3 -0.02 0.07 0.02 -0.04 2.98 3.01 2i87A1 TYR 172 HD2 -0.01 0.09 -0.15 -0.04 7.15 7.03 2i87A1 TYR 172 HE2 -0.00 0.01 -0.22 -0.04 6.85 6.59 2i87A1 PRO 173 HA 0.20 0.09 0.50 -0.51 4.44 4.71 2i87A1 PRO 173 HB2 -0.09 -0.01 -0.10 -0.04 2.28 2.04 2i87A1 PRO 173 HB3 0.01 -0.06 0.04 -0.04 2.02 1.96 2i87A1 PRO 173 HG2 0.06 0.02 0.00 -0.04 2.03 2.08 2i87A1 PRO 173 HG3 0.03 -0.04 0.02 -0.04 2.03 2.01 2i87A1 PRO 173 HD2 0.05 0.17 0.24 -0.04 3.68 4.10 2i87A1 PRO 173 HD3 0.05 0.03 0.27 -0.04 3.65 3.96 2i87A1 VAL 174 H 0.02 0.50 0.35 -0.55 8.24 8.55 2i87A1 VAL 174 HA 0.04 0.27 1.18 -0.75 4.13 4.86 2i87A1 VAL 174 HB -0.04 0.04 -0.10 -0.04 2.12 1.99 2i87A1 VAL 174 HG13 -0.32 -0.01 -0.36 -0.04 0.97 0.24 2i87A1 VAL 174 HG23 -0.06 -0.03 -0.17 -0.04 0.95 0.64 2i87A1 PHE 175 H 0.26 0.71 0.32 -0.55 8.34 9.08 2i87A1 PHE 175 HA 0.00 0.25 1.10 -0.75 4.62 5.22 2i87A1 PHE 175 HB2 -0.01 0.01 0.06 -0.04 3.15 3.18 2i87A1 PHE 175 HB3 -0.00 0.05 -0.15 -0.04 3.06 2.92 2i87A1 PHE 175 HD2 -0.01 0.05 -0.17 -0.04 7.28 7.12 2i87A1 PHE 175 HE2 -0.01 -0.02 -0.13 -0.04 7.38 7.18 2i87A1 PHE 175 HZ -0.00 -0.02 -0.11 -0.04 7.32 7.15 2i87A1 VAL 176 H 0.01 0.68 0.39 -0.55 8.24 8.77 2i87A1 VAL 176 HA -0.01 0.19 1.00 -0.75 4.13 4.55 2i87A1 VAL 176 HB -0.03 -0.00 0.13 -0.04 2.12 2.18 2i87A1 VAL 176 HG13 -0.13 -0.00 -0.19 -0.04 0.97 0.60 2i87A1 VAL 176 HG23 -0.02 -0.01 -0.08 -0.04 0.95 0.79 2i87A1 LYS 177 H -0.05 0.73 0.33 -0.55 8.42 8.87 2i87A1 LYS 177 HA 0.01 0.17 0.92 -0.75 4.32 4.66 2i87A1 LYS 177 HB2 -0.04 -0.11 0.09 -0.04 1.87 1.78 2i87A1 LYS 177 HB3 -0.01 0.09 0.00 -0.04 1.79 1.83 2i87A1 LYS 177 HG2 0.09 -0.04 -0.64 -0.04 1.46 0.83 2i87A1 LYS 177 HG3 0.04 0.05 -0.20 -0.04 1.46 1.31 2i87A1 LYS 177 HD2 -0.02 0.02 -0.09 -0.04 1.69 1.56 2i87A1 LYS 177 HD3 -0.00 0.01 -0.07 -0.04 1.68 1.58 2i87A1 LYS 177 HE2 0.03 -0.03 -0.15 -0.04 2.99 2.80 2i87A1 LYS 177 HE3 0.00 -0.01 -0.14 -0.04 2.99 2.80 2i87A1 PRO 178 HA -0.05 0.10 0.83 -0.51 4.44 4.81 2i87A1 PRO 178 HB2 0.01 -0.10 0.04 -0.04 2.28 2.18 2i87A1 PRO 178 HB3 0.04 0.00 0.10 -0.04 2.02 2.12 2i87A1 PRO 178 HG2 0.05 0.21 0.04 -0.04 2.03 2.29 2i87A1 PRO 178 HG3 0.07 0.06 0.06 -0.04 2.03 2.18 2i87A1 PRO 178 HD2 0.01 0.06 0.05 -0.04 3.68 3.76 2i87A1 PRO 178 HD3 0.01 0.35 -0.20 -0.04 3.65 3.77 2i87A1 ALA 179 H -0.03 0.61 0.40 -0.55 8.40 8.83 2i87A1 ALA 179 HA -0.06 0.14 0.36 -0.75 4.34 4.03 2i87A1 ALA 179 HB3 -0.05 -0.06 -0.01 -0.04 1.41 1.24 2i87A1 ASN 180 H -0.01 -0.00 -0.11 -0.55 8.53 7.86 2i87A1 ASN 180 HA -0.04 0.36 0.67 -0.75 4.76 4.99 2i87A1 ASN 180 HB2 0.00 -0.05 0.11 -0.04 2.88 2.91 2i87A1 ASN 180 HB3 -0.02 0.08 0.21 -0.04 2.79 3.02 2i87A1 ASN 180 HD21 0.00 -0.01 0.05 -0.04 7.03 7.03 2i87A1 ASN 180 HD22 0.02 -0.08 0.15 -0.04 7.74 7.78 2i87A1 LEU 181 H -0.02 0.16 -0.05 -0.55 8.37 7.91 2i87A1 LEU 181 HA -0.03 0.20 0.94 -0.75 4.35 4.71 2i87A1 LEU 181 HB2 -0.02 0.03 0.07 -0.04 1.64 1.68 2i87A1 LEU 181 HB3 -0.03 -0.06 0.20 -0.04 1.64 1.71 2i87A1 LEU 181 HG 0.02 -0.19 -0.05 -0.04 1.64 1.38 2i87A1 LEU 181 HD13 0.02 0.05 -0.03 -0.04 0.93 0.93 2i87A1 LEU 181 HD23 0.02 0.09 -0.07 -0.04 0.89 0.89 2i87A1 GLY 182 H -0.02 0.18 0.18 -0.55 8.43 8.22 2i87A1 GLY 182 HA2 -0.01 0.27 0.63 -0.51 4.01 4.39 2i87A1 GLY 182 HA3 0.01 0.04 0.40 -0.51 4.01 3.95 2i87A1 SER 183 H -0.02 0.06 0.02 -0.55 8.46 7.98 2i87A1 SER 183 HA -0.01 0.10 0.17 -0.75 4.49 4.00 2i87A1 SER 183 HB2 -0.08 -0.09 0.01 -0.04 3.95 3.75 2i87A1 SER 183 HB3 -0.05 0.04 0.16 -0.04 3.93 4.04 2i87A1 SER 184 H -0.02 0.11 -0.52 -0.55 8.46 7.48 2i87A1 SER 184 HA -0.01 0.05 0.23 -0.75 4.49 4.01 2i87A1 SER 184 HB2 -0.01 0.13 -0.03 -0.04 3.95 4.00 2i87A1 SER 184 HB3 0.01 -0.02 0.13 -0.04 3.93 4.01 2i87A1 VAL 185 H -0.10 -0.01 -0.86 -0.55 8.24 6.71 2i87A1 VAL 185 HA -0.19 0.08 0.60 -0.75 4.13 3.87 2i87A1 VAL 185 HB -0.79 0.04 0.05 -0.04 2.12 1.38 2i87A1 VAL 185 HG13 -0.19 0.04 0.05 -0.04 0.97 0.82 2i87A1 VAL 185 HG23 -0.26 -0.03 -0.02 -0.04 0.95 0.60 2i87A1 GLY 186 H -0.12 0.13 0.11 -0.55 8.43 8.01 2i87A1 GLY 186 HA2 0.24 0.00 0.21 -0.51 4.01 3.96 2i87A1 GLY 186 HA3 0.26 0.05 0.30 -0.51 4.01 4.11 2i87A1 ILE 187 H 0.01 0.26 -0.65 -0.55 8.25 7.32 2i87A1 ILE 187 HA 0.05 0.36 0.93 -0.75 4.18 4.77 2i87A1 ILE 187 HB 0.05 0.06 0.11 -0.04 1.89 2.07 2i87A1 ILE 187 HG12 0.04 0.04 0.10 -0.04 1.49 1.63 2i87A1 ILE 187 HG13 0.01 -0.07 -0.09 -0.04 1.21 1.03 2i87A1 ILE 187 HG23 0.17 -0.01 -0.18 -0.04 0.93 0.87 2i87A1 ILE 187 HD13 0.03 -0.01 -0.01 -0.04 0.88 0.85 2i87A1 SER 188 H 0.05 0.50 0.35 -0.55 8.46 8.81 2i87A1 SER 188 HA 0.02 0.09 0.44 -0.75 4.49 4.29 2i87A1 SER 188 HB2 -0.01 -0.03 0.08 -0.04 3.95 3.95 2i87A1 SER 188 HB3 0.02 0.11 -0.17 -0.04 3.93 3.84 2i87A1 LYS 189 H -0.11 0.18 0.14 -0.55 8.42 8.07 2i87A1 LYS 189 HA -0.69 0.25 0.90 -0.75 4.32 4.01 2i87A1 LYS 189 HB2 -0.39 0.02 0.04 -0.04 1.87 1.50 2i87A1 LYS 189 HB3 -0.19 -0.03 0.11 -0.04 1.79 1.64 2i87A1 LYS 189 HG2 -0.32 -0.02 -0.30 -0.04 1.46 0.78 2i87A1 LYS 189 HG3 -1.18 0.05 -0.13 -0.04 1.46 0.16 2i87A1 LYS 189 HD2 -0.04 0.01 -0.06 -0.04 1.69 1.55 2i87A1 LYS 189 HD3 -0.07 -0.04 -0.08 -0.04 1.68 1.45 2i87A1 LYS 189 HE2 -0.07 0.03 -0.13 -0.04 2.99 2.77 2i87A1 LYS 189 HE3 0.20 0.02 -0.13 -0.04 2.99 3.05 2i87A1 CYS 190 H -0.23 0.85 0.35 -0.55 8.50 8.91 2i87A1 CYS 190 HA -0.03 0.01 0.59 -0.75 4.58 4.40 2i87A1 CYS 190 HB2 0.00 0.18 0.09 -0.04 2.97 3.20 2i87A1 CYS 190 HB3 0.09 -0.10 -0.08 -0.04 2.97 2.84 2i87A1 ASN 191 H -0.02 0.09 0.23 -0.55 8.53 8.28 2i87A1 ASN 191 HA 0.05 0.19 0.80 -0.75 4.76 5.05 2i87A1 ASN 191 HB2 -0.04 -0.05 0.11 -0.04 2.88 2.86 2i87A1 ASN 191 HB3 -0.04 0.05 0.09 -0.04 2.79 2.85 2i87A1 ASN 191 HD21 -0.04 0.06 -0.09 -0.04 7.03 6.92 2i87A1 ASN 191 HD22 -0.04 -0.04 0.04 -0.04 7.74 7.66 2i87A1 ASN 192 H -0.07 0.05 0.11 -0.55 8.53 8.07 2i87A1 ASN 192 HA -1.12 0.27 0.46 -0.75 4.76 3.61 2i87A1 ASN 192 HB2 -0.29 -0.02 0.20 -0.04 2.88 2.73 2i87A1 ASN 192 HB3 -0.24 0.25 -0.15 -0.04 2.79 2.62 2i87A1 ASN 192 HD21 -0.06 0.05 -0.00 -0.04 7.03 6.98 2i87A1 ASN 192 HD22 -0.11 0.11 0.04 -0.04 7.74 7.74 2i87A1 GLU 193 H -0.25 0.26 0.16 -0.55 8.60 8.22 2i87A1 GLU 193 HA 0.12 0.13 0.21 -0.75 4.29 3.99 2i87A1 GLU 193 HB2 -0.01 0.10 0.11 -0.04 2.09 2.24 2i87A1 GLU 193 HB3 -0.03 0.00 0.09 -0.04 1.99 2.01 2i87A1 GLU 193 HG2 0.04 -0.02 -0.11 -0.04 2.34 2.20 2i87A1 GLU 193 HG3 0.09 0.01 0.03 -0.04 2.34 2.43 2i87A1 ALA 194 H -0.06 0.09 -0.09 -0.55 8.40 7.80 2i87A1 ALA 194 HA 0.01 0.11 0.35 -0.75 4.34 4.05 2i87A1 ALA 194 HB3 -0.02 0.03 0.05 -0.04 1.41 1.42 2i87A1 GLU 195 H -0.02 0.04 -0.35 -0.55 8.60 7.72 2i87A1 GLU 195 HA 0.00 0.12 0.39 -0.75 4.29 4.04 2i87A1 GLU 195 HB2 -0.02 -0.21 0.21 -0.04 2.09 2.03 2i87A1 GLU 195 HB3 -0.01 0.09 0.11 -0.04 1.99 2.15 2i87A1 GLU 195 HG2 -0.01 0.10 0.05 -0.04 2.34 2.43 2i87A1 GLU 195 HG3 -0.02 -0.03 -0.01 -0.04 2.34 2.24 2i87A1 LEU 196 H 0.07 0.46 -0.09 -0.55 8.37 8.27 2i87A1 LEU 196 HA 0.05 0.03 0.22 -0.75 4.35 3.91 2i87A1 LEU 196 HB2 0.25 0.03 -0.02 -0.04 1.64 1.87 2i87A1 LEU 196 HB3 0.14 0.08 0.16 -0.04 1.64 1.98 2i87A1 LEU 196 HG 0.10 -0.01 -0.35 -0.04 1.64 1.33 2i87A1 LEU 196 HD13 0.06 -0.00 -0.11 -0.04 0.93 0.84 2i87A1 LEU 196 HD23 0.14 0.00 -0.09 -0.04 0.89 0.90 2i87A1 LYS 197 H 0.07 0.69 -0.07 -0.55 8.42 8.56 2i87A1 LYS 197 HA 0.12 -0.00 0.43 -0.75 4.32 4.12 2i87A1 LYS 197 HB2 0.08 0.04 0.10 -0.04 1.87 2.05 2i87A1 LYS 197 HB3 0.06 0.10 0.13 -0.04 1.79 2.03 2i87A1 LYS 197 HG2 0.09 0.01 -0.11 -0.04 1.46 1.41 2i87A1 LYS 197 HG3 0.17 -0.02 0.01 -0.04 1.46 1.57 2i87A1 LYS 197 HD2 0.05 -0.01 -0.02 -0.04 1.69 1.66 2i87A1 LYS 197 HD3 0.06 0.01 -0.03 -0.04 1.68 1.67 2i87A1 LYS 197 HE2 0.08 -0.01 -0.03 -0.04 2.99 2.98 2i87A1 LYS 197 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.92 2i87A1 GLU 198 H 0.03 0.45 -0.13 -0.55 8.60 8.40 2i87A1 GLU 198 HA 0.03 -0.00 0.39 -0.75 4.29 3.94 2i87A1 GLU 198 HB2 0.01 0.11 0.12 -0.04 2.09 2.29 2i87A1 GLU 198 HB3 0.01 -0.04 0.00 -0.04 1.99 1.93 2i87A1 GLU 198 HG2 0.02 -0.04 0.05 -0.04 2.34 2.32 2i87A1 GLU 198 HG3 0.02 0.29 0.14 -0.04 2.34 2.75 2i87A1 GLY 199 H 0.01 0.73 -0.10 -0.55 8.43 8.52 2i87A1 GLY 199 HA2 -0.01 -0.01 0.29 -0.51 4.01 3.77 2i87A1 GLY 199 HA3 -0.02 0.02 0.25 -0.51 4.01 3.75 2i87A1 ILE 200 H -0.05 0.75 -0.10 -0.55 8.25 8.30 2i87A1 ILE 200 HA -0.29 0.00 0.46 -0.75 4.18 3.60 2i87A1 ILE 200 HB -0.18 0.12 0.14 -0.04 1.89 1.93 2i87A1 ILE 200 HG12 -0.08 -0.05 -0.08 -0.04 1.49 1.23 2i87A1 ILE 200 HG13 -0.07 0.03 -0.04 -0.04 1.21 1.09 2i87A1 ILE 200 HG23 -0.87 -0.02 -0.19 -0.04 0.93 -0.20 2i87A1 ILE 200 HD13 -0.01 -0.02 -0.17 -0.04 0.88 0.64 2i87A1 LYS 201 H -0.02 0.60 -0.04 -0.55 8.42 8.40 2i87A1 LYS 201 HA 0.10 -0.03 0.31 -0.75 4.32 3.95 2i87A1 LYS 201 HB2 0.07 0.02 0.12 -0.04 1.87 2.04 2i87A1 LYS 201 HB3 0.02 0.10 0.14 -0.04 1.79 2.02 2i87A1 LYS 201 HG2 0.02 0.00 -0.12 -0.04 1.46 1.32 2i87A1 LYS 201 HG3 0.08 -0.03 0.04 -0.04 1.46 1.50 2i87A1 LYS 201 HD2 0.04 -0.00 -0.02 -0.04 1.69 1.67 2i87A1 LYS 201 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.63 2i87A1 LYS 201 HE2 0.07 -0.01 -0.02 -0.04 2.99 3.00 2i87A1 LYS 201 HE3 0.09 0.01 -0.02 -0.04 2.99 3.03 2i87A1 GLU 202 H -0.03 0.56 -0.23 -0.55 8.60 8.36 2i87A1 GLU 202 HA -0.08 0.03 0.43 -0.75 4.29 3.92 2i87A1 GLU 202 HB2 0.02 0.14 0.11 -0.04 2.09 2.31 2i87A1 GLU 202 HB3 0.08 -0.06 0.01 -0.04 1.99 1.97 2i87A1 GLU 202 HG2 0.01 -0.05 -0.01 -0.04 2.34 2.25 2i87A1 GLU 202 HG3 0.01 0.14 0.03 -0.04 2.34 2.48 2i87A1 ALA 203 H -0.09 0.46 -0.10 -0.55 8.40 8.12 2i87A1 ALA 203 HA 0.19 -0.01 0.40 -0.75 4.34 4.16 2i87A1 ALA 203 HB3 -0.13 0.05 0.08 -0.04 1.41 1.37 2i87A1 PHE 204 H -0.12 0.50 -0.24 -0.55 8.34 7.93 2i87A1 PHE 204 HA -0.04 0.18 0.44 -0.75 4.62 4.45 2i87A1 PHE 204 HB2 -0.05 0.14 0.09 -0.04 3.15 3.29 2i87A1 PHE 204 HB3 -0.03 -0.05 0.07 -0.04 3.06 3.01 2i87A1 PHE 204 HD2 -0.03 0.18 -0.08 -0.04 7.28 7.31 2i87A1 PHE 204 HE2 -0.08 -0.07 -0.31 -0.04 7.38 6.88 2i87A1 PHE 204 HZ 0.31 -0.02 -0.38 -0.04 7.32 7.19 2i87A1 GLN 205 H -0.22 0.40 -0.43 -0.55 8.47 7.68 2i87A1 GLN 205 HA -0.18 0.01 0.55 -0.75 4.36 3.99 2i87A1 GLN 205 HB2 -1.36 0.17 0.09 -0.04 2.15 1.02 2i87A1 GLN 205 HB3 -0.60 -0.10 0.08 -0.04 2.02 1.36 2i87A1 GLN 205 HG2 -0.18 -0.09 0.06 -0.04 2.40 2.15 2i87A1 GLN 205 HG3 -0.19 0.18 0.12 -0.04 2.39 2.45 2i87A1 GLN 205 HE21 -0.03 -0.06 -0.01 -0.04 6.97 6.83 2i87A1 GLN 205 HE22 -0.06 -0.02 -0.02 -0.04 7.69 7.55 2i87A1 PHE 206 H -0.12 0.55 -0.16 -0.55 8.34 8.06 2i87A1 PHE 206 HA 0.03 0.19 0.97 -0.75 4.62 5.06 2i87A1 PHE 206 HB2 0.01 0.07 -0.00 -0.04 3.15 3.19 2i87A1 PHE 206 HB3 0.01 -0.10 0.07 -0.04 3.06 3.00 2i87A1 PHE 206 HD2 0.01 0.04 -0.07 -0.04 7.28 7.22 2i87A1 PHE 206 HE2 0.01 -0.04 -0.05 -0.04 7.38 7.25 2i87A1 PHE 206 HZ 0.01 -0.04 -0.01 -0.04 7.32 7.25 2i87A1 ASP 207 H 0.14 0.36 0.12 -0.55 8.40 8.48 2i87A1 ASP 207 HA 0.10 0.10 0.74 -0.75 4.63 4.81 2i87A1 ASP 207 HB2 0.11 0.07 -0.24 -0.04 2.71 2.61 2i87A1 ASP 207 HB3 0.09 0.03 0.02 -0.04 2.70 2.81 2i87A1 ARG 208 H 0.08 0.15 0.22 -0.55 8.46 8.36 2i87A1 ARG 208 HA 0.09 0.27 0.98 -0.75 4.34 4.93 2i87A1 ARG 208 HB2 0.00 -0.10 0.24 -0.04 1.90 2.01 2i87A1 ARG 208 HB3 0.02 0.10 0.08 -0.04 1.80 1.97 2i87A1 ARG 208 HG2 0.04 -0.02 0.15 -0.04 1.67 1.80 2i87A1 ARG 208 HG3 0.03 -0.03 -0.07 -0.04 1.67 1.57 2i87A1 ARG 208 HD2 0.01 0.05 0.04 -0.04 3.22 3.29 2i87A1 ARG 208 HD3 0.01 0.04 0.04 -0.04 3.22 3.27 2i87A1 LYS 209 H 0.13 0.18 -0.02 -0.55 8.42 8.16 2i87A1 LYS 209 HA 0.13 0.25 1.00 -0.75 4.32 4.94 2i87A1 LYS 209 HB2 0.05 -0.02 -0.16 -0.04 1.87 1.70 2i87A1 LYS 209 HB3 0.01 -0.07 0.12 -0.04 1.79 1.81 2i87A1 LYS 209 HG2 -0.02 0.05 -0.08 -0.04 1.46 1.37 2i87A1 LYS 209 HG3 0.04 0.02 -0.09 -0.04 1.46 1.39 2i87A1 LYS 209 HD2 0.02 0.03 -0.07 -0.04 1.69 1.63 2i87A1 LYS 209 HD3 0.02 -0.00 -0.04 -0.04 1.68 1.62 2i87A1 LYS 209 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 2i87A1 LYS 209 HE3 -0.02 -0.06 -0.04 -0.04 2.99 2.83 2i87A1 LEU 210 H -0.18 0.64 0.36 -0.55 8.37 8.64 2i87A1 LEU 210 HA -0.17 0.18 1.12 -0.75 4.35 4.72 2i87A1 LEU 210 HB2 -0.87 -0.05 -0.03 -0.04 1.64 0.65 2i87A1 LEU 210 HB3 -0.43 0.11 -0.13 -0.04 1.64 1.15 2i87A1 LEU 210 HG -0.64 -0.07 -0.30 -0.04 1.64 0.58 2i87A1 LEU 210 HD13 -0.90 0.03 -0.10 -0.04 0.93 -0.08 2i87A1 LEU 210 HD23 -0.23 0.03 -0.29 -0.04 0.89 0.36 2i87A1 VAL 211 H -0.14 0.86 0.34 -0.55 8.24 8.75 2i87A1 VAL 211 HA -0.08 0.21 1.06 -0.75 4.13 4.56 2i87A1 VAL 211 HB -0.08 0.04 0.08 -0.04 2.12 2.12 2i87A1 VAL 211 HG13 -0.04 0.02 -0.17 -0.04 0.97 0.74 2i87A1 VAL 211 HG23 -0.10 -0.03 -0.17 -0.04 0.95 0.61 2i87A1 ILE 212 H 0.04 0.85 0.36 -0.55 8.25 8.95 2i87A1 ILE 212 HA 0.03 0.33 0.96 -0.75 4.18 4.75 2i87A1 ILE 212 HB 0.10 -0.05 0.07 -0.04 1.89 1.96 2i87A1 ILE 212 HG12 0.01 0.03 -0.11 -0.04 1.49 1.38 2i87A1 ILE 212 HG13 -0.01 -0.05 -0.27 -0.04 1.21 0.85 2i87A1 ILE 212 HG23 0.01 -0.00 -0.22 -0.04 0.93 0.68 2i87A1 ILE 212 HD13 0.31 -0.02 -0.16 -0.04 0.88 0.98 2i87A1 GLU 213 H 0.09 0.48 0.27 -0.55 8.60 8.89 2i87A1 GLU 213 HA 0.12 0.26 0.92 -0.75 4.29 4.83 2i87A1 GLU 213 HB2 0.06 -0.06 -0.20 -0.04 2.09 1.85 2i87A1 GLU 213 HB3 0.11 -0.09 0.01 -0.04 1.99 1.98 2i87A1 GLU 213 HG2 0.04 0.17 -0.16 -0.04 2.34 2.35 2i87A1 GLU 213 HG3 0.08 0.11 -0.04 -0.04 2.34 2.46 2i87A1 GLN 214 H 0.05 0.70 0.25 -0.55 8.47 8.92 2i87A1 GLN 214 HA 0.00 0.10 0.66 -0.75 4.36 4.37 2i87A1 GLN 214 HB2 -0.02 -0.08 0.17 -0.04 2.15 2.17 2i87A1 GLN 214 HB3 -0.03 -0.00 0.23 -0.04 2.02 2.18 2i87A1 GLN 214 HG2 -0.04 0.05 -0.14 -0.04 2.40 2.22 2i87A1 GLN 214 HG3 -0.02 0.28 0.16 -0.04 2.39 2.77 2i87A1 GLN 214 HE21 -0.02 -0.02 0.04 -0.04 6.97 6.92 2i87A1 GLN 214 HE22 -0.07 0.00 -0.02 -0.04 7.69 7.56 2i87A1 GLY 215 H 0.11 0.48 0.40 -0.55 8.43 8.88 2i87A1 GLY 215 HA2 -0.01 0.09 0.58 -0.51 4.01 4.15 2i87A1 GLY 215 HA3 0.42 -0.07 0.21 -0.51 4.01 4.07 2i87A1 VAL 216 H -0.26 0.25 0.09 -0.55 8.24 7.76 2i87A1 VAL 216 HA -0.05 0.10 0.58 -0.75 4.13 4.00 2i87A1 VAL 216 HB -0.10 0.03 -0.11 -0.04 2.12 1.90 2i87A1 VAL 216 HG13 -0.12 0.02 -0.32 -0.04 0.97 0.51 2i87A1 VAL 216 HG23 -0.39 -0.01 -0.16 -0.04 0.95 0.35 2i87A1 ASN 217 H -0.02 0.13 0.05 -0.55 8.53 8.14 2i87A1 ASN 217 HA -0.08 0.18 0.74 -0.75 4.76 4.84 2i87A1 ASN 217 HB2 0.02 -0.01 0.12 -0.04 2.88 2.97 2i87A1 ASN 217 HB3 0.02 -0.06 -0.04 -0.04 2.79 2.67 2i87A1 ASN 217 HD21 0.10 -0.00 -0.02 -0.04 7.03 7.06 2i87A1 ASN 217 HD22 0.06 0.01 0.00 -0.04 7.74 7.77 2i87A1 ALA 218 H -0.09 0.46 0.16 -0.55 8.40 8.38 2i87A1 ALA 218 HA 0.02 -0.02 0.31 -0.75 4.34 3.90 2i87A1 ALA 218 HB3 0.04 0.06 -0.26 -0.04 1.41 1.20 2i87A1 ARG 219 H 0.07 0.27 0.16 -0.55 8.46 8.41 2i87A1 ARG 219 HA 0.06 0.05 0.45 -0.75 4.34 4.15 2i87A1 ARG 219 HB2 0.07 0.19 0.16 -0.04 1.90 2.27 2i87A1 ARG 219 HB3 0.05 0.03 -0.09 -0.04 1.80 1.75 2i87A1 ARG 219 HG2 0.03 0.00 0.00 -0.04 1.67 1.66 2i87A1 ARG 219 HG3 0.03 -0.03 0.03 -0.04 1.67 1.66 2i87A1 ARG 219 HD2 0.02 -0.00 -0.06 -0.04 3.22 3.14 2i87A1 ARG 219 HD3 0.02 0.01 -0.01 -0.04 3.22 3.19 2i87A1 GLU 220 H 0.07 0.14 0.22 -0.55 8.60 8.48 2i87A1 GLU 220 HA 0.13 0.33 0.90 -0.75 4.29 4.90 2i87A1 GLU 220 HB2 0.11 0.06 0.10 -0.04 2.09 2.32 2i87A1 GLU 220 HB3 0.05 -0.06 0.26 -0.04 1.99 2.20 2i87A1 GLU 220 HG2 0.01 -0.05 -0.01 -0.04 2.34 2.25 2i87A1 GLU 220 HG3 0.02 -0.06 -0.30 -0.04 2.34 1.96 2i87A1 ILE 221 H 0.08 0.69 0.35 -0.55 8.25 8.82 2i87A1 ILE 221 HA 0.05 0.23 0.95 -0.75 4.18 4.66 2i87A1 ILE 221 HB 0.08 -0.03 -0.01 -0.04 1.89 1.89 2i87A1 ILE 221 HG12 0.07 -0.04 -0.60 -0.04 1.49 0.88 2i87A1 ILE 221 HG13 0.02 -0.01 -0.23 -0.04 1.21 0.95 2i87A1 ILE 221 HG23 0.00 -0.00 -0.16 -0.04 0.93 0.73 2i87A1 ILE 221 HD13 0.02 0.02 -0.22 -0.04 0.88 0.66 2i87A1 GLU 222 H 0.05 0.80 0.42 -0.55 8.60 9.32 2i87A1 GLU 222 HA 0.14 0.35 1.13 -0.75 4.29 5.15 2i87A1 GLU 222 HB2 0.04 -0.02 0.04 -0.04 2.09 2.11 2i87A1 GLU 222 HB3 0.06 -0.02 -0.05 -0.04 1.99 1.93 2i87A1 GLU 222 HG2 0.02 -0.01 -0.14 -0.04 2.34 2.18 2i87A1 GLU 222 HG3 0.03 0.04 -0.49 -0.04 2.34 1.88 2i87A1 VAL 223 H 0.12 0.59 0.33 -0.55 8.24 8.74 2i87A1 VAL 223 HA -0.04 0.17 0.76 -0.75 4.13 4.26 2i87A1 VAL 223 HB 0.21 -0.04 0.04 -0.04 2.12 2.29 2i87A1 VAL 223 HG13 -0.07 0.08 -0.13 -0.04 0.97 0.81 2i87A1 VAL 223 HG23 0.04 -0.00 -0.34 -0.04 0.95 0.61 2i87A1 ALA 224 H -0.24 0.19 0.13 -0.55 8.40 7.93 2i87A1 ALA 224 HA 0.16 0.18 0.96 -0.75 4.34 4.89 2i87A1 ALA 224 HB3 -0.70 -0.00 0.04 -0.04 1.41 0.71 2i87A1 VAL 225 H 0.49 0.60 0.41 -0.55 8.24 9.19 2i87A1 VAL 225 HA 0.33 0.35 0.92 -0.75 4.13 4.97 2i87A1 VAL 225 HB 0.02 0.06 -0.02 -0.04 2.12 2.14 2i87A1 VAL 225 HG13 0.15 0.03 -0.37 -0.04 0.97 0.74 2i87A1 VAL 225 HG23 -0.40 -0.02 -0.30 -0.04 0.95 0.18 2i87A1 LEU 226 H 0.22 0.61 0.30 -0.55 8.37 8.96 2i87A1 LEU 226 HA 0.17 0.32 0.98 -0.75 4.35 5.07 2i87A1 LEU 226 HB2 -0.01 -0.02 -0.19 -0.04 1.64 1.38 2i87A1 LEU 226 HB3 -0.25 0.00 0.08 -0.04 1.64 1.42 2i87A1 LEU 226 HG -0.25 -0.03 -0.19 -0.04 1.64 1.14 2i87A1 LEU 226 HD13 -0.04 0.07 0.05 -0.04 0.93 0.97 2i87A1 LEU 226 HD23 -0.97 -0.01 -0.07 -0.04 0.89 -0.21 2i87A1 GLY 227 H 0.05 0.72 0.24 -0.55 8.43 8.89 2i87A1 GLY 227 HA2 -0.02 0.01 0.27 -0.51 4.01 3.76 2i87A1 GLY 227 HA3 -0.07 0.12 0.51 -0.51 4.01 4.07 2i87A1 ASN 228 H 0.03 0.03 0.02 -0.55 8.53 8.06 2i87A1 ASN 228 HA 0.17 0.11 0.74 -0.75 4.76 5.03 2i87A1 ASN 228 HB2 0.02 -0.10 0.21 -0.04 2.88 2.97 2i87A1 ASN 228 HB3 0.01 0.11 0.10 -0.04 2.79 2.96 2i87A1 ASN 228 HD21 -0.03 0.31 0.13 -0.04 7.03 7.39 2i87A1 ASN 228 HD22 -0.00 -0.02 0.06 -0.04 7.74 7.74 2i87A1 ASP 229 H -0.07 0.06 0.14 -0.55 8.40 7.99 2i87A1 ASP 229 HA -0.16 0.25 0.57 -0.75 4.63 4.54 2i87A1 ASP 229 HB2 -0.61 -0.03 0.04 -0.04 2.71 2.06 2i87A1 ASP 229 HB3 -0.73 0.05 0.07 -0.04 2.70 2.05 2i87A1 TYR 230 H -0.03 -0.15 -0.16 -0.55 8.29 7.40 2i87A1 TYR 230 HA -0.01 0.26 0.75 -0.75 4.56 4.80 2i87A1 TYR 230 HB2 -0.02 -0.08 0.13 -0.04 3.06 3.05 2i87A1 TYR 230 HB3 -0.02 0.05 0.12 -0.04 2.98 3.10 2i87A1 TYR 230 HD2 -0.00 -0.01 -0.02 -0.04 7.15 7.09 2i87A1 TYR 230 HE2 0.01 -0.00 -0.03 -0.04 6.85 6.78 2i87A1 PRO 231 HA -0.12 0.18 0.37 -0.51 4.44 4.37 2i87A1 PRO 231 HB2 -0.61 0.02 -0.31 -0.04 2.28 1.34 2i87A1 PRO 231 HB3 -0.77 -0.02 -0.41 -0.04 2.02 0.78 2i87A1 PRO 231 HG2 -0.19 0.01 -0.16 -0.04 2.03 1.65 2i87A1 PRO 231 HG3 -0.33 0.09 -0.22 -0.04 2.03 1.53 2i87A1 PRO 231 HD2 -0.05 0.19 -0.20 -0.04 3.68 3.58 2i87A1 PRO 231 HD3 -0.09 0.13 -0.63 -0.04 3.65 3.02 2i87A1 GLU 232 H -0.01 0.58 0.35 -0.55 8.60 8.97 2i87A1 GLU 232 HA 0.01 0.14 0.84 -0.75 4.29 4.53 2i87A1 GLU 232 HB2 0.23 -0.03 0.12 -0.04 2.09 2.37 2i87A1 GLU 232 HB3 0.22 0.04 0.04 -0.04 1.99 2.26 2i87A1 GLU 232 HG2 0.03 0.09 -0.17 -0.04 2.34 2.24 2i87A1 GLU 232 HG3 0.04 -0.05 -0.01 -0.04 2.34 2.28 2i87A1 ALA 233 H -0.06 0.16 0.15 -0.55 8.40 8.10 2i87A1 ALA 233 HA -0.05 0.32 1.07 -0.75 4.34 4.93 2i87A1 ALA 233 HB3 -0.12 -0.02 0.05 -0.04 1.41 1.28 2i87A1 THR 234 H -0.47 0.42 0.27 -0.55 8.28 7.95 2i87A1 THR 234 HA -0.77 0.09 0.61 -0.75 4.39 3.58 2i87A1 THR 234 HB -0.62 0.13 0.10 -0.04 4.32 3.90 2i87A1 THR 234 HG23 -2.12 0.01 -0.16 -0.04 1.22 -1.09 2i87A1 TRP 235 H -0.44 0.11 0.15 -0.55 7.97 7.24 2i87A1 TRP 235 HA -0.13 0.09 0.69 -0.75 4.62 4.52 2i87A1 TRP 235 HB2 -0.13 -0.01 0.08 -0.04 3.23 3.13 2i87A1 TRP 235 HB3 -0.10 0.03 0.11 -0.04 3.23 3.23 2i87A1 TRP 235 HD1 -0.09 0.05 0.02 -0.04 7.22 7.16 2i87A1 TRP 235 HE1 -0.05 0.02 0.02 -0.04 10.20 10.15 2i87A1 TRP 235 HE3 -0.09 0.04 0.04 -0.04 7.59 7.54 2i87A1 TRP 235 HZ2 -0.04 -0.01 0.00 -0.04 7.44 7.36 2i87A1 TRP 235 HZ3 -0.06 -0.07 -0.15 -0.04 7.13 6.81 2i87A1 TRP 235 HH2 -0.04 -0.04 -0.01 -0.04 7.19 7.05 2i87A1 PRO 236 HA -0.01 0.30 0.71 -0.51 4.44 4.94 2i87A1 PRO 236 HB2 0.01 -0.01 -0.03 -0.04 2.28 2.20 2i87A1 PRO 236 HB3 -0.01 0.03 -0.02 -0.04 2.02 1.97 2i87A1 PRO 236 HG2 0.05 -0.05 0.03 -0.04 2.03 2.03 2i87A1 PRO 236 HG3 0.03 0.02 0.04 -0.04 2.03 2.08 2i87A1 PRO 236 HD2 0.41 0.05 0.22 -0.04 3.68 4.32 2i87A1 PRO 236 HD3 0.22 0.23 0.23 -0.04 3.65 4.29 2i87A1 GLY 237 H 0.01 0.69 0.45 -0.55 8.43 9.03 2i87A1 GLY 237 HA2 -0.00 0.20 0.97 -0.51 4.01 4.67 2i87A1 GLY 237 HA3 -0.01 0.00 0.34 -0.51 4.01 3.83 2i87A1 GLU 238 H -0.00 0.60 0.32 -0.55 8.60 8.97 2i87A1 GLU 238 HA 0.02 0.22 0.96 -0.75 4.29 4.72 2i87A1 GLU 238 HB2 0.01 -0.05 -0.20 -0.04 2.09 1.81 2i87A1 GLU 238 HB3 -0.00 -0.06 0.02 -0.04 1.99 1.92 2i87A1 GLU 238 HG2 0.01 0.18 -0.09 -0.04 2.34 2.40 2i87A1 GLU 238 HG3 0.02 0.25 0.13 -0.04 2.34 2.70 2i87A1 VAL 239 H 0.01 0.21 0.18 -0.55 8.24 8.09 2i87A1 VAL 239 HA 0.00 0.13 0.79 -0.75 4.13 4.29 2i87A1 VAL 239 HB -0.00 -0.02 0.10 -0.04 2.12 2.16 2i87A1 VAL 239 HG13 -0.00 0.05 -0.23 -0.04 0.97 0.75 2i87A1 VAL 239 HG23 0.01 -0.01 0.00 -0.04 0.95 0.91 2i87A1 VAL 240 H -0.01 0.59 0.22 -0.55 8.24 8.49 2i87A1 VAL 240 HA -0.00 -0.01 0.17 -0.75 4.13 3.54 2i87A1 VAL 240 HB -0.01 0.01 0.03 -0.04 2.12 2.11 2i87A1 VAL 240 HG13 -0.00 -0.02 -0.15 -0.04 0.97 0.75 2i87A1 VAL 240 HG23 -0.01 -0.02 -0.30 -0.04 0.95 0.58 2i87A1 LYS 241 H 0.00 0.28 0.24 -0.55 8.42 8.38 2i87A1 LYS 241 HA 0.01 0.00 0.12 -0.75 4.32 3.70 2i87A1 LYS 241 HB2 0.01 -0.07 0.00 -0.04 1.87 1.77 2i87A1 LYS 241 HB3 0.01 0.04 0.22 -0.04 1.79 2.03 2i87A1 LYS 241 HG2 -0.01 0.08 -0.62 -0.04 1.46 0.87 2i87A1 LYS 241 HG3 -0.01 0.02 -0.14 -0.04 1.46 1.29 2i87A1 LYS 241 HD2 -0.07 -0.03 -0.03 -0.04 1.69 1.52 2i87A1 LYS 241 HD3 -0.08 0.19 0.02 -0.04 1.68 1.76 2i87A1 LYS 241 HE2 -0.08 -0.02 0.06 -0.04 2.99 2.91 2i87A1 LYS 241 HE3 -0.02 0.01 -0.12 -0.04 2.99 2.83 2i87A1 ASP 242 H 0.03 0.13 0.13 -0.55 8.40 8.14 2i87A1 ASP 242 HA 0.02 0.14 0.38 -0.75 4.63 4.42 2i87A1 ASP 242 HB2 0.04 -0.01 0.08 -0.04 2.71 2.77 2i87A1 ASP 242 HB3 0.03 0.01 0.03 -0.04 2.70 2.73 2i87A1 VAL 243 H 0.06 0.16 -0.05 -0.55 8.24 7.85 2i87A1 VAL 243 HA 0.07 0.20 0.89 -0.75 4.13 4.54 2i87A1 VAL 243 HB 0.27 0.03 -0.04 -0.04 2.12 2.34 2i87A1 VAL 243 HG13 0.20 -0.05 0.01 -0.04 0.97 1.09 2i87A1 VAL 243 HG23 0.09 0.01 -0.14 -0.04 0.95 0.86 2i87A1 ALA 244 H 0.07 0.04 0.11 -0.55 8.40 8.07 2i87A1 ALA 244 HA -0.11 0.21 0.44 -0.75 4.34 4.13 2i87A1 ALA 244 HB3 -0.00 0.02 -0.09 -0.04 1.41 1.29 2i87A1 PHE 245 H 0.18 -0.10 -0.04 -0.55 8.34 7.82 2i87A1 PHE 245 HA 0.03 0.04 0.16 -0.75 4.62 4.10 2i87A1 PHE 245 HB2 0.03 0.04 0.02 -0.04 3.15 3.20 2i87A1 PHE 245 HB3 0.02 -0.04 0.01 -0.04 3.06 3.02 2i87A1 PHE 245 HD2 0.03 -0.04 -0.11 -0.04 7.28 7.12 2i87A1 PHE 245 HE2 0.02 0.00 -0.05 -0.04 7.38 7.32 2i87A1 PHE 245 HZ 0.02 0.00 -0.03 -0.04 7.32 7.27 2i87A1 VAL 257 HA -0.01 -0.09 0.25 -0.75 4.13 3.52 2i87A1 VAL 257 HB 0.00 -0.03 0.09 -0.04 2.12 2.14 2i87A1 VAL 257 HG13 0.00 0.00 -0.12 -0.04 0.97 0.82 2i87A1 VAL 257 HG23 0.00 -0.01 0.04 -0.04 0.95 0.94 2i87A1 GLN 258 H -0.02 0.10 0.14 -0.55 8.47 8.14 2i87A1 GLN 258 HA -0.04 0.07 0.31 -0.75 4.36 3.95 2i87A1 GLN 258 HB2 -0.03 0.00 0.12 -0.04 2.15 2.20 2i87A1 GLN 258 HB3 -0.02 -0.02 0.14 -0.04 2.02 2.09 2i87A1 GLN 258 HG2 -0.02 0.13 -0.14 -0.04 2.40 2.33 2i87A1 GLN 258 HG3 -0.03 0.01 0.05 -0.04 2.39 2.37 2i87A1 GLN 258 HE21 -0.02 -0.04 -0.02 -0.04 6.97 6.85 2i87A1 GLN 258 HE22 -0.02 0.06 -0.01 -0.04 7.69 7.67 2i87A1 LEU 259 H -0.02 0.21 0.27 -0.55 8.37 8.28 2i87A1 LEU 259 HA -0.01 0.13 1.00 -0.75 4.35 4.71 2i87A1 LEU 259 HB2 -0.01 0.00 0.02 -0.04 1.64 1.62 2i87A1 LEU 259 HB3 -0.00 0.00 -0.16 -0.04 1.64 1.44 2i87A1 LEU 259 HG 0.01 -0.07 -0.15 -0.04 1.64 1.39 2i87A1 LEU 259 HD13 0.01 0.02 -0.26 -0.04 0.93 0.65 2i87A1 LEU 259 HD23 0.02 -0.01 -0.15 -0.04 0.89 0.71 2i87A1 GLN 260 H -0.01 0.84 0.32 -0.55 8.47 9.07 2i87A1 GLN 260 HA -0.02 0.16 0.81 -0.75 4.36 4.55 2i87A1 GLN 260 HB2 -0.02 -0.02 -0.03 -0.04 2.15 2.04 2i87A1 GLN 260 HB3 -0.01 -0.05 0.11 -0.04 2.02 2.02 2i87A1 GLN 260 HG2 -0.02 -0.11 -0.05 -0.04 2.40 2.17 2i87A1 GLN 260 HG3 -0.03 0.21 -0.37 -0.04 2.39 2.16 2i87A1 GLN 260 HE21 -0.04 -0.04 -0.09 -0.04 6.97 6.76 2i87A1 GLN 260 HE22 -0.04 0.37 -0.20 -0.04 7.69 7.78 2i87A1 ILE 261 H -0.02 0.32 0.00 -0.55 8.25 8.00 2i87A1 ILE 261 HA -0.02 0.09 0.82 -0.75 4.18 4.32 2i87A1 ILE 261 HB -0.01 0.01 0.01 -0.04 1.89 1.85 2i87A1 ILE 261 HG12 -0.02 -0.00 -0.16 -0.04 1.49 1.27 2i87A1 ILE 261 HG13 -0.01 -0.17 -0.66 -0.04 1.21 0.34 2i87A1 ILE 261 HG23 -0.01 0.05 -0.18 -0.04 0.93 0.74 2i87A1 ILE 261 HD13 -0.02 0.01 -0.30 -0.04 0.88 0.54 2i87A1 PRO 262 HA -0.00 0.29 0.43 -0.51 4.44 4.65 2i87A1 PRO 262 HB2 -0.14 0.09 -0.01 -0.04 2.28 2.18 2i87A1 PRO 262 HB3 -0.12 -0.02 0.10 -0.04 2.02 1.94 2i87A1 PRO 262 HG2 -0.13 0.00 -0.02 -0.04 2.03 1.84 2i87A1 PRO 262 HG3 -0.24 -0.00 0.07 -0.04 2.03 1.81 2i87A1 PRO 262 HD2 -0.07 0.09 0.35 -0.04 3.68 4.01 2i87A1 PRO 262 HD3 -0.08 0.10 0.24 -0.04 3.65 3.88 2i87A1 ALA 263 H -0.01 0.57 0.13 -0.55 8.40 8.55 2i87A1 ALA 263 HA -0.02 0.06 0.23 -0.75 4.34 3.86 2i87A1 ALA 263 HB3 -0.01 -0.04 -0.23 -0.04 1.41 1.10 2i87A1 ASP 264 H -0.02 0.11 0.02 -0.55 8.40 7.95 2i87A1 ASP 264 HA -0.05 0.11 0.47 -0.75 4.63 4.40 2i87A1 ASP 264 HB2 -0.03 0.02 0.08 -0.04 2.71 2.74 2i87A1 ASP 264 HB3 -0.02 -0.02 0.19 -0.04 2.70 2.80 2i87A1 LEU 265 H -0.06 0.57 0.15 -0.55 8.37 8.49 2i87A1 LEU 265 HA -0.03 0.12 0.78 -0.75 4.35 4.46 2i87A1 LEU 265 HB2 -0.04 0.05 -0.20 -0.04 1.64 1.41 2i87A1 LEU 265 HB3 -0.04 -0.03 -0.11 -0.04 1.64 1.43 2i87A1 LEU 265 HG -0.02 -0.07 -0.68 -0.04 1.64 0.82 2i87A1 LEU 265 HD13 -0.03 0.00 -0.24 -0.04 0.93 0.62 2i87A1 LEU 265 HD23 -0.02 0.02 -0.10 -0.04 0.89 0.75 2i87A1 ASP 266 H -0.04 0.14 0.10 -0.55 8.40 8.06 2i87A1 ASP 266 HA -0.05 0.09 0.43 -0.75 4.63 4.35 2i87A1 ASP 266 HB2 -0.03 -0.23 -0.08 -0.04 2.71 2.33 2i87A1 ASP 266 HB3 -0.03 0.03 0.12 -0.04 2.70 2.77 2i87A1 GLU 267 H -0.06 0.16 0.21 -0.55 8.60 8.36 2i87A1 GLU 267 HA -0.11 0.19 0.33 -0.75 4.29 3.94 2i87A1 GLU 267 HB2 -0.11 0.05 0.17 -0.04 2.09 2.17 2i87A1 GLU 267 HB3 -0.04 -0.02 0.10 -0.04 1.99 1.99 2i87A1 GLU 267 HG2 -0.09 0.04 0.02 -0.04 2.34 2.27 2i87A1 GLU 267 HG3 0.00 -0.03 -0.05 -0.04 2.34 2.22 2i87A1 ASP 268 H -0.02 0.09 -0.06 -0.55 8.40 7.85 2i87A1 ASP 268 HA 0.01 0.09 0.33 -0.75 4.63 4.32 2i87A1 ASP 268 HB2 -0.01 0.02 0.09 -0.04 2.71 2.77 2i87A1 ASP 268 HB3 -0.02 -0.03 0.03 -0.04 2.70 2.65 2i87A1 VAL 269 H -0.03 0.04 -0.39 -0.55 8.24 7.31 2i87A1 VAL 269 HA -0.05 0.08 0.46 -0.75 4.13 3.87 2i87A1 VAL 269 HB -0.04 0.10 0.01 -0.04 2.12 2.15 2i87A1 VAL 269 HG13 -0.07 0.01 -0.14 -0.04 0.97 0.73 2i87A1 VAL 269 HG23 -0.04 -0.01 0.00 -0.04 0.95 0.86 2i87A1 GLN 270 H 0.00 0.44 -0.19 -0.55 8.47 8.18 2i87A1 GLN 270 HA 0.03 0.02 0.38 -0.75 4.36 4.03 2i87A1 GLN 270 HB2 0.12 0.11 0.16 -0.04 2.15 2.50 2i87A1 GLN 270 HB3 0.44 -0.03 0.02 -0.04 2.02 2.41 2i87A1 GLN 270 HG2 0.02 -0.07 -0.04 -0.04 2.40 2.27 2i87A1 GLN 270 HG3 -0.04 0.18 -0.17 -0.04 2.39 2.32 2i87A1 GLN 270 HE21 -0.28 -0.04 -0.00 -0.04 6.97 6.61 2i87A1 GLN 270 HE22 -0.14 0.33 -0.05 -0.04 7.69 7.79 2i87A1 LEU 271 H 0.12 0.49 -0.08 -0.55 8.37 8.35 2i87A1 LEU 271 HA 0.07 0.05 0.51 -0.75 4.35 4.23 2i87A1 LEU 271 HB2 0.06 0.07 0.15 -0.04 1.64 1.87 2i87A1 LEU 271 HB3 0.05 -0.01 0.01 -0.04 1.64 1.65 2i87A1 LEU 271 HG 0.30 0.11 0.06 -0.04 1.64 2.06 2i87A1 LEU 271 HD13 0.11 -0.03 -0.07 -0.04 0.93 0.89 2i87A1 LEU 271 HD23 0.28 0.00 -0.00 -0.04 0.89 1.13 2i87A1 THR 272 H -0.02 0.59 -0.08 -0.55 8.28 8.23 2i87A1 THR 272 HA -0.05 0.00 0.45 -0.75 4.39 4.04 2i87A1 THR 272 HB -0.09 0.11 0.13 -0.04 4.32 4.43 2i87A1 THR 272 HG23 -0.08 -0.01 -0.09 -0.04 1.22 0.99 2i87A1 LEU 273 H -0.14 0.51 -0.25 -0.55 8.37 7.94 2i87A1 LEU 273 HA -0.48 0.01 0.42 -0.75 4.35 3.54 2i87A1 LEU 273 HB2 -0.18 0.12 0.11 -0.04 1.64 1.64 2i87A1 LEU 273 HB3 -0.44 -0.05 -0.12 -0.04 1.64 0.99 2i87A1 LEU 273 HG -0.29 0.18 0.01 -0.04 1.64 1.51 2i87A1 LEU 273 HD13 -0.18 -0.03 -0.18 -0.04 0.93 0.51 2i87A1 LEU 273 HD23 -1.03 -0.01 -0.13 -0.04 0.89 -0.32 2i87A1 ARG 274 H -0.10 0.58 -0.08 -0.55 8.46 8.31 2i87A1 ARG 274 HA -0.11 0.02 0.44 -0.75 4.34 3.93 2i87A1 ARG 274 HB2 -0.16 0.10 0.22 -0.04 1.90 2.02 2i87A1 ARG 274 HB3 -0.23 -0.07 -0.03 -0.04 1.80 1.44 2i87A1 ARG 274 HG2 -0.31 0.29 -0.05 -0.04 1.67 1.55 2i87A1 ARG 274 HG3 -0.14 0.07 0.11 -0.04 1.67 1.67 2i87A1 ARG 274 HD2 -1.46 -0.11 -0.12 -0.04 3.22 1.50 2i87A1 ARG 274 HD3 -0.70 -0.07 -0.04 -0.04 3.22 2.37 2i87A1 ASN 275 H -0.07 0.55 -0.21 -0.55 8.53 8.25 2i87A1 ASN 275 HA -0.04 0.02 0.35 -0.75 4.76 4.34 2i87A1 ASN 275 HB2 -0.04 0.12 0.14 -0.04 2.88 3.06 2i87A1 ASN 275 HB3 -0.02 -0.02 0.01 -0.04 2.79 2.72 2i87A1 ASN 275 HD21 -0.03 -0.06 -0.03 -0.04 7.03 6.86 2i87A1 ASN 275 HD22 -0.03 0.07 -0.08 -0.04 7.74 7.66 2i87A1 MET 276 H -0.05 0.65 -0.08 -0.55 8.47 8.44 2i87A1 MET 276 HA 0.04 0.03 0.47 -0.75 4.52 4.30 2i87A1 MET 276 HB2 -0.08 0.07 0.13 -0.04 2.15 2.23 2i87A1 MET 276 HB3 0.24 -0.06 -0.07 -0.04 2.03 2.09 2i87A1 MET 276 HG2 0.02 -0.01 0.00 -0.04 2.63 2.60 2i87A1 MET 276 HG3 -0.05 0.14 0.02 -0.04 2.56 2.63 2i87A1 MET 276 HE3 -0.04 0.00 -0.01 -0.04 2.10 2.01 2i87A1 ALA 277 H 0.11 0.65 -0.26 -0.55 8.40 8.35 2i87A1 ALA 277 HA 0.15 -0.04 0.42 -0.75 4.34 4.11 2i87A1 ALA 277 HB3 0.14 0.04 -0.03 -0.04 1.41 1.51 2i87A1 LEU 278 H 0.03 0.47 -0.21 -0.55 8.37 8.11 2i87A1 LEU 278 HA 0.03 -0.01 0.37 -0.75 4.35 3.98 2i87A1 LEU 278 HB2 0.01 0.15 0.12 -0.04 1.64 1.87 2i87A1 LEU 278 HB3 0.00 -0.02 -0.04 -0.04 1.64 1.54 2i87A1 LEU 278 HG -0.04 0.20 0.01 -0.04 1.64 1.77 2i87A1 LEU 278 HD13 -0.05 -0.03 -0.06 -0.04 0.93 0.76 2i87A1 LEU 278 HD23 -0.10 -0.03 -0.33 -0.04 0.89 0.39 2i87A1 GLU 279 H 0.05 0.48 -0.23 -0.55 8.60 8.36 2i87A1 GLU 279 HA 0.08 0.01 0.32 -0.75 4.29 3.95 2i87A1 GLU 279 HB2 0.04 0.10 0.12 -0.04 2.09 2.31 2i87A1 GLU 279 HB3 0.05 0.01 -0.02 -0.04 1.99 1.99 2i87A1 GLU 279 HG2 0.03 0.08 0.03 -0.04 2.34 2.45 2i87A1 GLU 279 HG3 0.03 -0.00 -0.03 -0.04 2.34 2.29 2i87A1 ALA 280 H 0.05 0.57 -0.28 -0.55 8.40 8.20 2i87A1 ALA 280 HA 0.07 0.04 0.41 -0.75 4.34 4.10 2i87A1 ALA 280 HB3 -0.18 -0.00 -0.01 -0.04 1.41 1.18 2i87A1 PHE 281 H 0.24 0.64 -0.22 -0.55 8.34 8.45 2i87A1 PHE 281 HA 0.07 -0.07 0.30 -0.75 4.62 4.17 2i87A1 PHE 281 HB2 0.07 0.01 -0.04 -0.04 3.15 3.15 2i87A1 PHE 281 HB3 0.05 0.22 0.07 -0.04 3.06 3.36 2i87A1 PHE 281 HD2 0.06 0.01 -0.36 -0.04 7.28 6.96 2i87A1 PHE 281 HE2 0.04 0.08 -0.46 -0.04 7.38 6.99 2i87A1 PHE 281 HZ 0.02 0.09 -0.52 -0.04 7.32 6.87 2i87A1 LYS 282 H 0.25 0.53 -0.28 -0.55 8.42 8.36 2i87A1 LYS 282 HA 0.13 0.02 0.26 -0.75 4.32 3.98 2i87A1 LYS 282 HB2 0.12 0.11 0.08 -0.04 1.87 2.13 2i87A1 LYS 282 HB3 0.10 -0.05 0.01 -0.04 1.79 1.80 2i87A1 LYS 282 HG2 0.15 -0.02 -0.04 -0.04 1.46 1.50 2i87A1 LYS 282 HG3 0.22 0.09 -0.04 -0.04 1.46 1.69 2i87A1 LYS 282 HD2 0.08 0.00 -0.11 -0.04 1.69 1.61 2i87A1 LYS 282 HD3 0.06 -0.04 -0.05 -0.04 1.68 1.62 2i87A1 LYS 282 HE2 0.04 0.02 -0.06 -0.04 2.99 2.94 2i87A1 LYS 282 HE3 0.05 0.01 -0.12 -0.04 2.99 2.89 2i87A1 ALA 283 H 0.15 0.47 -0.28 -0.55 8.40 8.19 2i87A1 ALA 283 HA 0.12 0.02 0.23 -0.75 4.34 3.94 2i87A1 ALA 283 HB3 0.26 0.03 -0.04 -0.04 1.41 1.62 2i87A1 THR 284 H 0.07 0.40 -0.38 -0.55 8.28 7.82 2i87A1 THR 284 HA -0.04 0.12 0.70 -0.75 4.39 4.42 2i87A1 THR 284 HB -0.07 -0.10 0.09 -0.04 4.32 4.21 2i87A1 THR 284 HG23 -0.08 -0.01 -0.14 -0.04 1.22 0.95 2i87A1 ASP 285 H -0.02 0.49 -0.52 -0.55 8.40 7.80 2i87A1 ASP 285 HA -0.07 0.10 0.34 -0.75 4.63 4.24 2i87A1 ASP 285 HB2 -0.03 0.03 -0.12 -0.04 2.71 2.55 2i87A1 ASP 285 HB3 -0.05 -0.12 0.09 -0.04 2.70 2.57 2i87A1 CYS 286 H -0.42 0.57 -0.13 -0.55 8.50 7.97 2i87A1 CYS 286 HA -0.29 -0.10 0.50 -0.75 4.58 3.94 2i87A1 CYS 286 HB2 -2.31 -0.00 -0.11 -0.04 2.97 0.50 2i87A1 CYS 286 HB3 -0.98 0.05 -0.16 -0.04 2.97 1.84 2i87A1 SER 287 H -0.17 0.23 0.24 -0.55 8.46 8.21 2i87A1 SER 287 HA 0.06 0.12 0.67 -0.75 4.49 4.59 2i87A1 SER 287 HB2 -0.04 -0.05 0.12 -0.04 3.95 3.94 2i87A1 SER 287 HB3 -0.04 0.03 0.05 -0.04 3.93 3.92 2i87A1 GLY 288 H 0.13 0.25 0.17 -0.55 8.43 8.43 2i87A1 GLY 288 HA2 0.02 -0.08 0.41 -0.51 4.01 3.85 2i87A1 GLY 288 HA3 -0.01 -0.01 0.54 -0.51 4.01 4.02 2i87A1 LEU 289 H 0.12 0.53 0.12 -0.55 8.37 8.60 2i87A1 LEU 289 HA 0.39 0.22 0.68 -0.75 4.35 4.88 2i87A1 LEU 289 HB2 0.17 0.09 0.15 -0.04 1.64 2.01 2i87A1 LEU 289 HB3 0.08 -0.04 -0.23 -0.04 1.64 1.41 2i87A1 LEU 289 HG -0.10 0.01 -0.29 -0.04 1.64 1.22 2i87A1 LEU 289 HD13 -0.55 -0.01 -0.09 -0.04 0.93 0.23 2i87A1 LEU 289 HD23 -0.09 0.01 0.12 -0.04 0.89 0.90 2i87A1 VAL 290 H 0.47 0.51 0.32 -0.55 8.24 8.98 2i87A1 VAL 290 HA 0.12 0.14 0.20 -0.75 4.13 3.84 2i87A1 VAL 290 HB 0.17 0.06 -0.12 -0.04 2.12 2.18 2i87A1 VAL 290 HG13 0.33 -0.02 -0.33 -0.04 0.97 0.90 2i87A1 VAL 290 HG23 0.06 -0.02 -0.14 -0.04 0.95 0.82 2i87A1 ARG 291 H 0.14 0.57 0.28 -0.55 8.46 8.90 2i87A1 ARG 291 HA 0.26 0.31 1.05 -0.75 4.34 5.21 2i87A1 ARG 291 HB2 0.33 -0.02 0.06 -0.04 1.90 2.24 2i87A1 ARG 291 HB3 0.13 -0.08 0.14 -0.04 1.80 1.96 2i87A1 ARG 291 HG2 0.11 0.07 -0.12 -0.04 1.67 1.69 2i87A1 ARG 291 HG3 0.23 0.01 -0.14 -0.04 1.67 1.73 2i87A1 ARG 291 HD2 0.11 -0.03 -0.14 -0.04 3.22 3.13 2i87A1 ARG 291 HD3 0.21 -0.07 -0.06 -0.04 3.22 3.26 2i87A1 ALA 292 H 0.09 0.69 0.30 -0.55 8.40 8.93 2i87A1 ALA 292 HA -0.15 0.18 1.02 -0.75 4.34 4.63 2i87A1 ALA 292 HB3 -0.15 0.01 0.00 -0.04 1.41 1.23 2i87A1 ASP 293 H -0.36 0.74 0.37 -0.55 8.40 8.60 2i87A1 ASP 293 HA -0.09 0.18 0.80 -0.75 4.63 4.77 2i87A1 ASP 293 HB2 -0.20 -0.04 0.18 -0.04 2.71 2.61 2i87A1 ASP 293 HB3 -0.16 0.03 0.01 -0.04 2.70 2.53 2i87A1 PHE 294 H 0.11 0.85 0.48 -0.55 8.34 9.23 2i87A1 PHE 294 HA -0.21 0.03 1.28 -0.75 4.62 4.97 2i87A1 PHE 294 HB2 -0.05 -0.06 -0.02 -0.04 3.15 2.98 2i87A1 PHE 294 HB3 -0.04 0.14 -0.02 -0.04 3.06 3.09 2i87A1 PHE 294 HD2 -0.07 0.12 -0.23 -0.04 7.28 7.05 2i87A1 PHE 294 HE2 -0.08 0.01 -0.18 -0.04 7.38 7.09 2i87A1 PHE 294 HZ -0.08 -0.02 -0.28 -0.04 7.32 6.90 2i87A1 PHE 295 H 0.11 0.68 0.34 -0.55 8.34 8.92 2i87A1 PHE 295 HA 0.10 0.38 1.04 -0.75 4.62 5.39 2i87A1 PHE 295 HB2 0.25 -0.05 0.03 -0.04 3.15 3.34 2i87A1 PHE 295 HB3 0.13 -0.03 -0.14 -0.04 3.06 2.97 2i87A1 PHE 295 HD2 0.04 0.07 -0.12 -0.04 7.28 7.23 2i87A1 PHE 295 HE2 -0.06 0.01 -0.05 -0.04 7.38 7.23 2i87A1 PHE 295 HZ -0.12 -0.02 -0.06 -0.04 7.32 7.08 2i87A1 VAL 296 H 0.22 0.61 0.13 -0.55 8.24 8.65 2i87A1 VAL 296 HA 0.08 0.37 0.88 -0.75 4.13 4.71 2i87A1 VAL 296 HB 0.05 -0.06 -0.01 -0.04 2.12 2.06 2i87A1 VAL 296 HG13 -0.01 0.03 -0.23 -0.04 0.97 0.72 2i87A1 VAL 296 HG23 -0.00 -0.01 -0.33 -0.04 0.95 0.57 2i87A1 THR 297 H 0.08 0.63 0.13 -0.55 8.28 8.57 2i87A1 THR 297 HA 0.08 0.11 0.55 -0.75 4.39 4.37 2i87A1 THR 297 HB 0.07 -0.05 0.17 -0.04 4.32 4.47 2i87A1 THR 297 HG23 0.20 0.10 -0.04 -0.04 1.22 1.45 2i87A1 GLU 298 H 0.04 0.20 0.19 -0.55 8.60 8.48 2i87A1 GLU 298 HA 0.02 0.13 0.40 -0.75 4.29 4.09 2i87A1 GLU 298 HB2 0.02 0.04 0.03 -0.04 2.09 2.13 2i87A1 GLU 298 HB3 0.02 0.04 0.14 -0.04 1.99 2.15 2i87A1 GLU 298 HG2 0.02 0.04 0.06 -0.04 2.34 2.43 2i87A1 GLU 298 HG3 0.03 0.01 0.15 -0.04 2.34 2.49 2i87A1 ASP 299 H 0.03 0.03 -0.28 -0.55 8.40 7.64 2i87A1 ASP 299 HA 0.01 0.24 0.79 -0.75 4.63 4.91 2i87A1 ASP 299 HB2 0.01 0.05 0.16 -0.04 2.71 2.89 2i87A1 ASP 299 HB3 0.02 0.01 0.02 -0.04 2.70 2.71 2i87A1 ASN 300 H 0.01 0.55 -0.57 -0.55 8.53 7.97 2i87A1 ASN 300 HA -0.01 0.12 0.17 -0.75 4.76 4.28 2i87A1 ASN 300 HB2 -0.02 0.16 -0.18 -0.04 2.88 2.80 2i87A1 ASN 300 HB3 -0.04 -0.05 0.15 -0.04 2.79 2.81 2i87A1 ASN 300 HD21 -0.02 -0.04 -0.04 -0.04 7.03 6.89 2i87A1 ASN 300 HD22 -0.02 0.02 -0.10 -0.04 7.74 7.61 2i87A1 GLN 301 H -0.00 -0.10 -0.43 -0.55 8.47 7.39 2i87A1 GLN 301 HA -0.12 0.13 0.59 -0.75 4.36 4.20 2i87A1 GLN 301 HB2 0.05 -0.15 0.02 -0.04 2.15 2.03 2i87A1 GLN 301 HB3 -0.21 0.12 -0.11 -0.04 2.02 1.78 2i87A1 GLN 301 HG2 -0.01 0.07 -0.03 -0.04 2.40 2.39 2i87A1 GLN 301 HG3 -0.00 0.07 -0.13 -0.04 2.39 2.28 2i87A1 GLN 301 HE21 0.08 -0.01 -0.02 -0.04 6.97 6.98 2i87A1 GLN 301 HE22 0.08 0.05 -0.03 -0.04 7.69 7.75 2i87A1 ILE 302 H -0.27 0.18 0.18 -0.55 8.25 7.80 2i87A1 ILE 302 HA -0.10 0.29 0.88 -0.75 4.18 4.49 2i87A1 ILE 302 HB -0.15 -0.02 0.07 -0.04 1.89 1.76 2i87A1 ILE 302 HG12 -0.15 -0.01 -0.12 -0.04 1.49 1.16 2i87A1 ILE 302 HG13 -0.12 0.03 -0.21 -0.04 1.21 0.87 2i87A1 ILE 302 HG23 -0.08 0.00 -0.24 -0.04 0.93 0.56 2i87A1 ILE 302 HD13 -0.14 -0.02 -0.03 -0.04 0.88 0.65 2i87A1 TYR 303 H 0.17 0.66 0.30 -0.55 8.29 8.87 2i87A1 TYR 303 HA 0.12 0.30 0.54 -0.75 4.56 4.77 2i87A1 TYR 303 HB2 0.30 -0.11 0.01 -0.04 3.06 3.22 2i87A1 TYR 303 HB3 0.18 -0.00 -0.06 -0.04 2.98 3.05 2i87A1 TYR 303 HD2 0.14 -0.01 -0.35 -0.04 7.15 6.89 2i87A1 TYR 303 HE2 0.06 -0.02 -0.20 -0.04 6.85 6.64 2i87A1 ILE 304 H 0.14 0.79 0.24 -0.55 8.25 8.88 2i87A1 ILE 304 HA -0.26 -0.00 0.68 -0.75 4.18 3.85 2i87A1 ILE 304 HB -0.18 -0.01 -0.03 -0.04 1.89 1.62 2i87A1 ILE 304 HG12 -0.52 -0.02 -0.35 -0.04 1.49 0.56 2i87A1 ILE 304 HG13 -0.95 0.03 -0.07 -0.04 1.21 0.19 2i87A1 ILE 304 HG23 -0.22 0.08 -0.13 -0.04 0.93 0.62 2i87A1 ILE 304 HD13 -0.87 -0.01 -0.18 -0.04 0.88 -0.23 2i87A1 ASN 305 H -0.39 0.61 0.50 -0.55 8.53 8.71 2i87A1 ASN 305 HA -0.11 0.09 0.73 -0.75 4.76 4.72 2i87A1 ASN 305 HB2 -1.40 -0.05 -0.07 -0.04 2.88 1.32 2i87A1 ASN 305 HB3 -0.57 0.05 -0.02 -0.04 2.79 2.21 2i87A1 ASN 305 HD21 -0.11 -0.03 -0.09 -0.04 7.03 6.76 2i87A1 ASN 305 HD22 -0.34 -0.03 -0.10 -0.04 7.74 7.22 2i87A1 GLU 306 H -0.24 0.39 0.32 -0.55 8.60 8.53 2i87A1 GLU 306 HA 0.17 0.13 0.58 -0.75 4.29 4.42 2i87A1 GLU 306 HB2 -0.01 0.14 0.09 -0.04 2.09 2.27 2i87A1 GLU 306 HB3 -0.04 0.11 -0.28 -0.04 1.99 1.73 2i87A1 GLU 306 HG2 -0.11 -0.11 -0.13 -0.04 2.34 1.95 2i87A1 GLU 306 HG3 -0.05 -0.05 -0.38 -0.04 2.34 1.82 2i87A1 THR 307 H 0.19 0.21 0.17 -0.55 8.28 8.30 2i87A1 THR 307 HA -0.00 0.26 1.14 -0.75 4.39 5.04 2i87A1 THR 307 HB 0.08 -0.03 -0.13 -0.04 4.32 4.20 2i87A1 THR 307 HG23 0.11 0.02 -0.17 -0.04 1.22 1.14 2i87A1 ASN 308 H 0.05 0.74 0.28 -0.55 8.53 9.05 2i87A1 ASN 308 HA 0.03 0.17 0.86 -0.75 4.76 5.07 2i87A1 ASN 308 HB2 0.03 0.06 -0.10 -0.04 2.88 2.83 2i87A1 ASN 308 HB3 0.06 -0.05 0.12 -0.04 2.79 2.88 2i87A1 ASN 308 HD21 0.06 0.03 -0.05 -0.04 7.03 7.02 2i87A1 ASN 308 HD22 0.04 0.01 -0.05 -0.04 7.74 7.71 2i87A1 ALA 309 H 0.02 0.22 0.04 -0.55 8.40 8.13 2i87A1 ALA 309 HA 0.01 0.16 0.54 -0.75 4.34 4.30 2i87A1 ALA 309 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 2i87A1 MET 310 H 0.07 0.02 -0.37 -0.55 8.47 7.64 2i87A1 MET 310 HA -0.02 0.27 0.76 -0.75 4.52 4.78 2i87A1 MET 310 HB2 0.12 -0.08 0.14 -0.04 2.15 2.28 2i87A1 MET 310 HB3 0.03 0.10 0.05 -0.04 2.03 2.16 2i87A1 MET 310 HG2 0.10 -0.18 -0.36 -0.04 2.63 2.15 2i87A1 MET 310 HG3 0.33 -0.09 -0.05 -0.04 2.56 2.72 2i87A1 MET 310 HE3 0.13 -0.05 0.03 -0.04 2.10 2.16 2i87A1 PRO 311 HA 0.06 0.01 0.43 -0.51 4.44 4.43 2i87A1 PRO 311 HB2 0.17 0.01 -0.02 -0.04 2.28 2.40 2i87A1 PRO 311 HB3 0.10 0.02 0.05 -0.04 2.02 2.14 2i87A1 PRO 311 HG2 -0.15 0.06 -0.12 -0.04 2.03 1.78 2i87A1 PRO 311 HG3 -0.19 0.04 -0.12 -0.04 2.03 1.72 2i87A1 PRO 311 HD2 -0.12 0.19 -0.12 -0.04 3.68 3.59 2i87A1 PRO 311 HD3 -0.02 0.25 -0.34 -0.04 3.65 3.49 2i87A1 GLY 312 H 0.08 0.07 0.12 -0.55 8.43 8.15 2i87A1 GLY 312 HA2 0.08 0.05 0.38 -0.51 4.01 4.01 2i87A1 GLY 312 HA3 0.09 -0.03 0.32 -0.51 4.01 3.87 2i87A1 PHE 313 H 0.17 0.04 0.13 -0.55 8.34 8.12 2i87A1 PHE 313 HA 0.13 0.20 0.79 -0.75 4.62 4.98 2i87A1 PHE 313 HB2 0.04 0.19 -0.17 -0.04 3.15 3.18 2i87A1 PHE 313 HB3 0.03 -0.04 0.02 -0.04 3.06 3.03 2i87A1 PHE 313 HD2 0.02 0.01 -0.07 -0.04 7.28 7.20 2i87A1 PHE 313 HE2 0.06 -0.00 -0.09 -0.04 7.38 7.31 2i87A1 PHE 313 HZ 0.21 0.00 -0.16 -0.04 7.32 7.33 2i87A1 THR 314 H 0.02 -0.03 0.03 -0.55 8.28 7.75 2i87A1 THR 314 HA -0.07 0.20 0.64 -0.75 4.39 4.41 2i87A1 THR 314 HB -0.12 0.05 0.11 -0.04 4.32 4.32 2i87A1 THR 314 HG23 0.01 0.01 -0.00 -0.04 1.22 1.20 2i87A1 ALA 315 H -0.45 0.16 0.12 -0.55 8.40 7.68 2i87A1 ALA 315 HA -1.42 0.13 0.36 -0.75 4.34 2.65 2i87A1 ALA 315 HB3 -0.79 0.02 0.08 -0.04 1.41 0.68 2i87A1 PHE 316 H -0.30 -0.06 -0.41 -0.55 8.34 7.01 2i87A1 PHE 316 HA -0.12 0.26 0.72 -0.75 4.62 4.73 2i87A1 PHE 316 HB2 -0.06 -0.06 -0.04 -0.04 3.15 2.94 2i87A1 PHE 316 HB3 -0.05 0.10 0.10 -0.04 3.06 3.16 2i87A1 PHE 316 HD2 -0.07 0.06 -0.10 -0.04 7.28 7.13 2i87A1 PHE 316 HE2 -0.05 0.02 -0.05 -0.04 7.38 7.26 2i87A1 PHE 316 HZ -0.04 0.02 -0.04 -0.04 7.32 7.22 2i87A1 SER 317 H -0.10 0.37 -0.42 -0.55 8.46 7.77 2i87A1 SER 317 HA 0.05 0.13 0.33 -0.75 4.49 4.25 2i87A1 SER 317 HB2 0.02 0.21 -0.22 -0.04 3.95 3.91 2i87A1 SER 317 HB3 0.09 -0.04 -0.13 -0.04 3.93 3.81 2i87A1 MET 318 H 0.07 0.10 0.07 -0.55 8.47 8.17 2i87A1 MET 318 HA 0.03 0.10 0.23 -0.75 4.52 4.13 2i87A1 MET 318 HB2 0.05 0.04 0.04 -0.04 2.15 2.24 2i87A1 MET 318 HB3 0.09 -0.04 0.07 -0.04 2.03 2.11 2i87A1 MET 318 HG2 0.05 0.01 -0.12 -0.04 2.63 2.52 2i87A1 MET 318 HG3 0.04 0.01 -0.27 -0.04 2.56 2.30 2i87A1 MET 318 HE3 0.02 0.02 -0.31 -0.04 2.10 1.79 2i87A1 TYR 319 H 0.23 0.14 -0.22 -0.55 8.29 7.89 2i87A1 TYR 319 HA 0.11 0.01 0.02 -0.75 4.56 3.95 2i87A1 TYR 319 HB2 0.17 -0.09 -0.01 -0.04 3.06 3.09 2i87A1 TYR 319 HB3 0.25 0.24 0.03 -0.04 2.98 3.46 2i87A1 TYR 319 HD2 0.31 -0.00 -0.21 -0.04 7.15 7.20 2i87A1 TYR 319 HE2 0.37 0.06 -0.04 -0.04 6.85 7.19 2i87A1 PRO 320 HA 0.21 0.03 0.45 -0.51 4.44 4.63 2i87A1 PRO 320 HB2 -0.20 0.13 -0.08 -0.04 2.28 2.08 2i87A1 PRO 320 HB3 -0.19 -0.03 -0.01 -0.04 2.02 1.75 2i87A1 PRO 320 HG2 -0.37 0.21 -0.13 -0.04 2.03 1.70 2i87A1 PRO 320 HG3 -0.40 0.02 -0.03 -0.04 2.03 1.58 2i87A1 PRO 320 HD2 0.06 -0.02 -0.31 -0.04 3.68 3.37 2i87A1 PRO 320 HD3 0.33 0.19 0.08 -0.04 3.65 4.21 2i87A1 LYS 321 H 0.01 0.57 -0.34 -0.55 8.42 8.10 2i87A1 LYS 321 HA 0.01 -0.01 0.34 -0.75 4.32 3.91 2i87A1 LYS 321 HB2 0.01 0.05 -0.05 -0.04 1.87 1.83 2i87A1 LYS 321 HB3 0.01 -0.06 -0.07 -0.04 1.79 1.62 2i87A1 LYS 321 HG2 -0.00 0.04 -0.15 -0.04 1.46 1.30 2i87A1 LYS 321 HG3 0.04 0.05 -0.25 -0.04 1.46 1.26 2i87A1 LYS 321 HD2 0.04 -0.02 -0.03 -0.04 1.69 1.64 2i87A1 LYS 321 HD3 0.03 -0.07 0.01 -0.04 1.68 1.61 2i87A1 LYS 321 HE2 0.00 0.10 0.04 -0.04 2.99 3.09 2i87A1 LYS 321 HE3 0.23 -0.05 0.06 -0.04 2.99 3.19 2i87A1 LEU 322 H -0.08 0.68 -0.18 -0.55 8.37 8.25 2i87A1 LEU 322 HA -0.14 0.02 0.44 -0.75 4.35 3.92 2i87A1 LEU 322 HB2 -0.34 0.20 0.13 -0.04 1.64 1.59 2i87A1 LEU 322 HB3 -0.45 -0.07 0.02 -0.04 1.64 1.10 2i87A1 LEU 322 HG -0.07 0.06 -0.05 -0.04 1.64 1.53 2i87A1 LEU 322 HD13 -0.08 -0.08 -0.27 -0.04 0.93 0.46 2i87A1 LEU 322 HD23 -0.09 0.04 -0.04 -0.04 0.89 0.76 2i87A1 TRP 323 H -0.06 0.40 -0.20 -0.55 7.97 7.57 2i87A1 TRP 323 HA -0.06 0.03 0.50 -0.75 4.62 4.34 2i87A1 TRP 323 HB2 -0.04 0.11 0.10 -0.04 3.23 3.37 2i87A1 TRP 323 HB3 -0.00 -0.02 -0.04 -0.04 3.23 3.13 2i87A1 TRP 323 HD1 -0.57 0.10 -0.09 -0.04 7.22 6.62 2i87A1 TRP 323 HE1 -0.29 -0.02 -0.29 -0.04 10.20 9.55 2i87A1 TRP 323 HE3 -0.03 -0.06 -0.00 -0.04 7.59 7.46 2i87A1 TRP 323 HZ2 -0.06 0.05 -0.20 -0.04 7.44 7.20 2i87A1 TRP 323 HZ3 -0.06 0.03 -0.10 -0.04 7.13 6.96 2i87A1 TRP 323 HH2 -0.09 -0.03 -0.31 -0.04 7.19 6.73 2i87A1 GLU 324 H 0.11 0.42 -0.15 -0.55 8.60 8.43 2i87A1 GLU 324 HA 0.13 0.08 0.29 -0.75 4.29 4.03 2i87A1 GLU 324 HB2 0.07 0.03 0.08 -0.04 2.09 2.23 2i87A1 GLU 324 HB3 0.04 0.14 0.14 -0.04 1.99 2.27 2i87A1 GLU 324 HG2 0.05 0.01 -0.14 -0.04 2.34 2.22 2i87A1 GLU 324 HG3 0.06 -0.10 -0.01 -0.04 2.34 2.26 2i87A1 ASN 325 H 0.01 0.46 -0.27 -0.55 8.53 8.19 2i87A1 ASN 325 HA 0.04 0.02 0.42 -0.75 4.76 4.49 2i87A1 ASN 325 HB2 0.01 -0.00 0.04 -0.04 2.88 2.88 2i87A1 ASN 325 HB3 -0.01 0.18 0.09 -0.04 2.79 3.01 2i87A1 ASN 325 HD21 0.12 -0.06 -0.05 -0.04 7.03 7.00 2i87A1 ASN 325 HD22 0.13 0.05 -0.07 -0.04 7.74 7.80 2i87A1 MET 326 H 0.05 0.29 -0.47 -0.55 8.47 7.79 2i87A1 MET 326 HA 0.11 0.10 0.75 -0.75 4.52 4.73 2i87A1 MET 326 HB2 0.33 0.08 0.10 -0.04 2.15 2.61 2i87A1 MET 326 HB3 0.15 -0.05 0.15 -0.04 2.03 2.23 2i87A1 MET 326 HG2 -0.34 0.31 0.15 -0.04 2.63 2.71 2i87A1 MET 326 HG3 -0.69 -0.04 0.02 -0.04 2.56 1.81 2i87A1 MET 326 HE3 -0.24 0.03 0.06 -0.04 2.10 1.90 2i87A1 GLY 327 H 0.12 0.46 -0.37 -0.55 8.43 8.09 2i87A1 GLY 327 HA2 0.08 0.00 0.25 -0.51 4.01 3.83 2i87A1 GLY 327 HA3 0.09 0.10 0.65 -0.51 4.01 4.35 2i87A1 LEU 328 H 0.20 0.54 -0.05 -0.55 8.37 8.52 2i87A1 LEU 328 HA 0.08 0.09 0.80 -0.75 4.35 4.57 2i87A1 LEU 328 HB2 0.19 0.05 -0.15 -0.04 1.64 1.69 2i87A1 LEU 328 HB3 0.30 -0.02 -0.02 -0.04 1.64 1.85 2i87A1 LEU 328 HG -0.02 -0.02 -0.25 -0.04 1.64 1.31 2i87A1 LEU 328 HD13 -0.04 0.01 -0.09 -0.04 0.93 0.77 2i87A1 LEU 328 HD23 -0.51 -0.00 -0.12 -0.04 0.89 0.22 2i87A1 SER 329 H 0.06 0.13 0.10 -0.55 8.46 8.21 2i87A1 SER 329 HA 0.10 0.14 0.29 -0.75 4.49 4.26 2i87A1 SER 329 HB2 0.07 0.02 0.14 -0.04 3.95 4.14 2i87A1 SER 329 HB3 0.06 0.11 0.09 -0.04 3.93 4.14 2i87A1 TYR 330 H 0.16 0.17 0.16 -0.55 8.29 8.23 2i87A1 TYR 330 HA -0.03 0.09 0.47 -0.75 4.56 4.34 2i87A1 TYR 330 HB2 -0.06 0.05 0.14 -0.04 3.06 3.15 2i87A1 TYR 330 HB3 -0.06 0.04 0.13 -0.04 2.98 3.04 2i87A1 TYR 330 HD2 -0.18 -0.00 -0.02 -0.04 7.15 6.91 2i87A1 TYR 330 HE2 -0.61 0.04 -0.18 -0.04 6.85 6.07 2i87A1 PRO 331 HA -0.16 0.18 0.54 -0.51 4.44 4.48 2i87A1 PRO 331 HB2 0.00 -0.06 0.03 -0.04 2.28 2.21 2i87A1 PRO 331 HB3 -0.03 0.25 0.16 -0.04 2.02 2.35 2i87A1 PRO 331 HG2 0.01 0.03 0.07 -0.04 2.03 2.10 2i87A1 PRO 331 HG3 -0.02 0.14 0.12 -0.04 2.03 2.22 2i87A1 PRO 331 HD2 0.05 -0.01 0.04 -0.04 3.68 3.72 2i87A1 PRO 331 HD3 0.11 0.08 0.14 -0.04 3.65 3.93 2i87A1 GLU 332 H 0.01 0.09 -0.34 -0.55 8.60 7.82 2i87A1 GLU 332 HA 0.01 0.04 0.42 -0.75 4.29 4.00 2i87A1 GLU 332 HB2 0.02 0.03 0.11 -0.04 2.09 2.22 2i87A1 GLU 332 HB3 -0.00 0.04 0.01 -0.04 1.99 2.00 2i87A1 GLU 332 HG2 0.02 0.04 0.04 -0.04 2.34 2.39 2i87A1 GLU 332 HG3 0.02 -0.05 0.01 -0.04 2.34 2.28 2i87A1 LEU 333 H 0.02 0.72 -0.17 -0.55 8.37 8.40 2i87A1 LEU 333 HA -0.08 0.01 0.42 -0.75 4.35 3.94 2i87A1 LEU 333 HB2 0.06 0.06 -0.05 -0.04 1.64 1.67 2i87A1 LEU 333 HB3 0.10 0.11 0.11 -0.04 1.64 1.92 2i87A1 LEU 333 HG 0.39 -0.00 -0.30 -0.04 1.64 1.69 2i87A1 LEU 333 HD13 -0.06 -0.02 -0.05 -0.04 0.93 0.76 2i87A1 LEU 333 HD23 0.43 0.00 -0.09 -0.04 0.89 1.18 2i87A1 ILE 334 H -0.04 0.62 -0.13 -0.55 8.25 8.14 2i87A1 ILE 334 HA 0.24 -0.02 0.45 -0.75 4.18 4.10 2i87A1 ILE 334 HB -0.15 0.15 0.13 -0.04 1.89 1.98 2i87A1 ILE 334 HG12 0.01 -0.06 -0.02 -0.04 1.49 1.38 2i87A1 ILE 334 HG13 -0.12 -0.02 0.01 -0.04 1.21 1.04 2i87A1 ILE 334 HG23 -0.10 -0.01 -0.17 -0.04 0.93 0.61 2i87A1 ILE 334 HD13 -0.81 0.01 -0.12 -0.04 0.88 -0.08 2i87A1 THR 335 H -0.02 0.56 -0.17 -0.55 8.28 8.10 2i87A1 THR 335 HA 0.00 -0.00 0.34 -0.75 4.39 3.97 2i87A1 THR 335 HB 0.03 0.06 0.18 -0.04 4.32 4.55 2i87A1 THR 335 HG23 0.12 -0.02 -0.05 -0.04 1.22 1.24 2i87A1 LYS 336 H -0.02 0.69 -0.14 -0.55 8.42 8.40 2i87A1 LYS 336 HA -0.03 -0.02 0.36 -0.75 4.32 3.86 2i87A1 LYS 336 HB2 -0.09 0.02 0.08 -0.04 1.87 1.83 2i87A1 LYS 336 HB3 -0.11 0.11 0.15 -0.04 1.79 1.90 2i87A1 LYS 336 HG2 -0.20 0.02 -0.06 -0.04 1.46 1.17 2i87A1 LYS 336 HG3 -0.12 -0.03 -0.23 -0.04 1.46 1.04 2i87A1 LYS 336 HD2 -0.07 -0.03 -0.04 -0.04 1.69 1.51 2i87A1 LYS 336 HD3 -0.05 -0.09 0.08 -0.04 1.68 1.58 2i87A1 LYS 336 HE2 -0.05 0.02 -0.01 -0.04 2.99 2.91 2i87A1 LYS 336 HE3 -0.09 0.03 -0.03 -0.04 2.99 2.87 2i87A1 LEU 337 H -0.02 0.61 -0.09 -0.55 8.37 8.33 2i87A1 LEU 337 HA -0.10 -0.03 0.54 -0.75 4.35 4.01 2i87A1 LEU 337 HB2 -0.02 0.20 0.14 -0.04 1.64 1.92 2i87A1 LEU 337 HB3 -0.35 -0.09 -0.01 -0.04 1.64 1.14 2i87A1 LEU 337 HG 0.02 0.08 0.05 -0.04 1.64 1.75 2i87A1 LEU 337 HD13 0.16 -0.01 -0.10 -0.04 0.93 0.93 2i87A1 LEU 337 HD23 -0.08 -0.02 -0.02 -0.04 0.89 0.73 2i87A1 ILE 338 H -0.04 0.57 -0.24 -0.55 8.25 7.99 2i87A1 ILE 338 HA -0.12 -0.01 0.49 -0.75 4.18 3.78 2i87A1 ILE 338 HB 0.00 0.17 0.13 -0.04 1.89 2.15 2i87A1 ILE 338 HG12 -0.04 -0.06 -0.11 -0.04 1.49 1.24 2i87A1 ILE 338 HG13 0.00 0.07 -0.05 -0.04 1.21 1.19 2i87A1 ILE 338 HG23 0.08 -0.02 -0.24 -0.04 0.93 0.71 2i87A1 ILE 338 HD13 -0.28 -0.02 -0.18 -0.04 0.88 0.35 2i87A1 GLU 339 H -0.02 0.59 -0.06 -0.55 8.60 8.57 2i87A1 GLU 339 HA 0.00 0.03 0.48 -0.75 4.29 4.05 2i87A1 GLU 339 HB2 -0.01 0.09 0.22 -0.04 2.09 2.34 2i87A1 GLU 339 HB3 -0.01 -0.06 0.04 -0.04 1.99 1.92 2i87A1 GLU 339 HG2 0.04 0.11 0.02 -0.04 2.34 2.48 2i87A1 GLU 339 HG3 0.01 -0.04 -0.00 -0.04 2.34 2.27 2i87A1 LEU 340 H -0.05 0.70 -0.06 -0.55 8.37 8.41 2i87A1 LEU 340 HA -0.03 -0.04 0.46 -0.75 4.35 3.99 2i87A1 LEU 340 HB2 -0.07 0.12 0.22 -0.04 1.64 1.86 2i87A1 LEU 340 HB3 -0.04 -0.11 0.03 -0.04 1.64 1.48 2i87A1 LEU 340 HG -0.04 0.19 0.09 -0.04 1.64 1.83 2i87A1 LEU 340 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.82 2i87A1 LEU 340 HD23 -0.01 -0.04 -0.02 -0.04 0.89 0.78 2i87A1 ALA 341 H -0.11 0.58 -0.20 -0.55 8.40 8.12 2i87A1 ALA 341 HA -0.16 0.04 0.52 -0.75 4.34 3.99 2i87A1 ALA 341 HB3 -0.17 0.01 -0.09 -0.04 1.41 1.12 2i87A1 LYS 342 H -0.04 0.51 -0.18 -0.55 8.42 8.15 2i87A1 LYS 342 HA 0.00 0.12 0.59 -0.75 4.32 4.28 2i87A1 LYS 342 HB2 0.00 0.08 0.16 -0.04 1.87 2.07 2i87A1 LYS 342 HB3 0.02 -0.08 0.06 -0.04 1.79 1.76 2i87A1 LYS 342 HG2 0.01 0.13 0.12 -0.04 1.46 1.68 2i87A1 LYS 342 HG3 -0.01 0.23 0.10 -0.04 1.46 1.73 2i87A1 LYS 342 HD2 0.05 -0.07 -0.07 -0.04 1.69 1.56 2i87A1 LYS 342 HD3 0.02 -0.04 0.01 -0.04 1.68 1.63 2i87A1 LYS 342 HE2 0.02 -0.04 0.01 -0.04 2.99 2.95 2i87A1 LYS 342 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 2i87A1 GLU 343 H -0.02 0.49 -0.13 -0.55 8.60 8.40 2i87A1 GLU 343 HA 0.00 0.02 0.51 -0.75 4.29 4.07 2i87A1 GLU 343 HB2 -0.01 0.06 0.20 -0.04 2.09 2.30 2i87A1 GLU 343 HB3 0.01 -0.08 0.01 -0.04 1.99 1.88 2i87A1 GLU 343 HG2 0.00 -0.05 0.05 -0.04 2.34 2.31 2i87A1 GLU 343 HG3 -0.00 0.28 0.12 -0.04 2.34 2.70 2i87A1 ARG 344 H -0.03 0.66 -0.03 -0.55 8.46 8.51 2i87A1 ARG 344 HA -0.03 -0.03 0.56 -0.75 4.34 4.08 2i87A1 ARG 344 HB2 -0.06 -0.03 0.17 -0.04 1.90 1.94 2i87A1 ARG 344 HB3 -0.11 0.16 0.21 -0.04 1.80 2.03 2i87A1 ARG 344 HG2 -0.14 0.03 -0.12 -0.04 1.67 1.40 2i87A1 ARG 344 HG3 -0.06 -0.09 0.03 -0.04 1.67 1.52 2i87A1 ARG 344 HD2 -0.06 -0.07 0.06 -0.04 3.22 3.11 2i87A1 ARG 344 HD3 -0.14 0.11 0.03 -0.04 3.22 3.18 2i87A1 HIS 345 H 0.03 0.56 -0.11 -0.55 8.41 8.35 2i87A1 HIS 345 HA -0.07 0.01 0.55 -0.75 4.63 4.37 2i87A1 HIS 345 HB2 -0.11 0.00 0.20 -0.04 3.26 3.32 2i87A1 HIS 345 HB3 -0.06 0.12 0.22 -0.04 3.20 3.44 2i87A1 HIS 345 HD2 -0.01 -0.05 -0.10 -0.04 6.97 6.77 2i87A1 HIS 345 HE1 0.01 0.02 -0.01 -0.04 7.75 7.72 2i87A1 GLN 346 H 0.03 0.70 -0.06 -0.55 8.47 8.59 2i87A1 GLN 346 HA -0.10 0.00 0.51 -0.75 4.36 4.01 2i87A1 GLN 346 HB2 -0.01 0.11 0.23 -0.04 2.15 2.44 2i87A1 GLN 346 HB3 -0.03 -0.08 0.02 -0.04 2.02 1.90 2i87A1 GLN 346 HG2 -0.01 -0.06 0.07 -0.04 2.40 2.37 2i87A1 GLN 346 HG3 0.03 0.12 0.15 -0.04 2.39 2.65 2i87A1 GLN 346 HE21 0.01 -0.05 -0.02 -0.04 6.97 6.87 2i87A1 GLN 346 HE22 0.02 0.02 0.02 -0.04 7.69 7.71 2i87A1 ASP 347 H -0.03 0.65 -0.08 -0.55 8.40 8.40 2i87A1 ASP 347 HA -0.02 -0.02 0.52 -0.75 4.63 4.36 2i87A1 ASP 347 HB2 -0.02 0.11 0.26 -0.04 2.71 3.01 2i87A1 ASP 347 HB3 -0.01 -0.06 0.03 -0.04 2.70 2.61 2i87A1 LYS 348 H -0.06 0.71 -0.01 -0.55 8.42 8.51 2i87A1 LYS 348 HA -0.02 -0.05 0.53 -0.75 4.32 4.02 2i87A1 LYS 348 HB2 -0.02 -0.05 0.15 -0.04 1.87 1.91 2i87A1 LYS 348 HB3 -0.10 0.22 0.25 -0.04 1.79 2.11 2i87A1 LYS 348 HG2 -0.07 0.03 -0.21 -0.04 1.46 1.16 2i87A1 LYS 348 HG3 -0.00 -0.09 -0.00 -0.04 1.46 1.32 2i87A1 LYS 348 HD2 0.07 -0.06 0.01 -0.04 1.69 1.67 2i87A1 LYS 348 HD3 0.10 0.06 0.00 -0.04 1.68 1.79 2i87A1 LYS 348 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.98 2i87A1 LYS 348 HE3 0.08 -0.07 0.01 -0.04 2.99 2.98 2i87A1 GLN 349 H -0.17 0.57 -0.17 -0.55 8.47 8.15 2i87A1 GLN 349 HA -0.08 -0.02 0.33 -0.75 4.36 3.84 2i87A1 GLN 349 HB2 -0.14 0.15 0.21 -0.04 2.15 2.33 2i87A1 GLN 349 HB3 -0.10 -0.07 -0.00 -0.04 2.02 1.81 2i87A1 GLN 349 HG2 -0.22 -0.05 0.04 -0.04 2.40 2.12 2i87A1 GLN 349 HG3 -0.58 0.21 0.08 -0.04 2.39 2.05 2i87A1 GLN 349 HE21 0.03 -0.01 -0.00 -0.04 6.97 6.95 2i87A1 GLN 349 HE22 -0.05 0.00 0.00 -0.04 7.69 7.60 2i87A1 LYS 350 H -0.05 0.71 -0.04 -0.55 8.42 8.48 2i87A1 LYS 350 HA 0.01 0.00 0.58 -0.75 4.32 4.16 2i87A1 LYS 350 HB2 -0.01 0.14 0.24 -0.04 1.87 2.19 2i87A1 LYS 350 HB3 0.01 -0.07 0.04 -0.04 1.79 1.73 2i87A1 LYS 350 HG2 -0.02 -0.06 0.01 -0.04 1.46 1.35 2i87A1 LYS 350 HG3 -0.04 -0.05 0.06 -0.04 1.46 1.38 2i87A1 LYS 350 HD2 -0.06 -0.03 0.07 -0.04 1.69 1.63 2i87A1 LYS 350 HD3 -0.04 0.02 -0.27 -0.04 1.68 1.35 2i87A1 LYS 350 HE2 -0.06 -0.02 -0.00 -0.04 2.99 2.86 2i87A1 LYS 350 HE3 -0.04 -0.03 0.00 -0.04 2.99 2.88 2i87A1 ASN 351 H 0.00 0.68 -0.04 -0.55 8.53 8.63 2i87A1 ASN 351 HA 0.03 -0.03 0.40 -0.75 4.76 4.41 2i87A1 ASN 351 HB2 0.00 0.10 0.21 -0.04 2.88 3.15 2i87A1 ASN 351 HB3 0.01 -0.08 -0.02 -0.04 2.79 2.66 2i87A1 ASN 351 HD21 -0.00 -0.05 -0.03 -0.04 7.03 6.91 2i87A1 ASN 351 HD22 -0.00 -0.02 -0.03 -0.04 7.74 7.64 2i87A1 LYS 352 H 0.01 0.86 0.09 -0.55 8.42 8.83 2i87A1 LYS 352 HA 0.01 -0.04 0.58 -0.75 4.32 4.12 2i87A1 LYS 352 HB2 0.01 -0.02 0.12 -0.04 1.87 1.94 2i87A1 LYS 352 HB3 0.02 0.11 0.13 -0.04 1.79 2.01 2i87A1 LYS 352 HG2 0.03 0.01 -0.34 -0.04 1.46 1.12 2i87A1 LYS 352 HG3 0.02 -0.06 0.04 -0.04 1.46 1.41 2i87A1 LYS 352 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.66 2i87A1 LYS 352 HD3 0.03 0.04 -0.02 -0.04 1.68 1.68 2i87A1 LYS 352 HE2 0.03 0.01 -0.02 -0.04 2.99 2.96 2i87A1 LYS 352 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.91 2i87A1 TYR 353 H 0.14 0.52 -0.29 -0.55 8.29 8.11 2i87A1 TYR 353 HA -0.01 -0.01 0.41 -0.75 4.56 4.19 2i87A1 TYR 353 HB2 -0.02 0.06 0.16 -0.04 3.06 3.22 2i87A1 TYR 353 HB3 -0.02 0.17 0.22 -0.04 2.98 3.31 2i87A1 TYR 353 HD2 -0.01 0.01 -0.04 -0.04 7.15 7.07 2i87A1 TYR 353 HE2 -0.01 -0.03 -0.03 -0.04 6.85 6.75 2i87A1 LYS 354 H 0.10 0.49 -0.07 -0.55 8.42 8.38 2i87A1 LYS 354 HA -0.12 0.03 0.31 -0.75 4.32 3.78 2i87A1 LYS 354 HB2 0.03 0.06 0.15 -0.04 1.87 2.07 2i87A1 LYS 354 HB3 0.00 -0.06 0.04 -0.04 1.79 1.73 2i87A1 LYS 354 HG2 0.08 -0.05 0.01 -0.04 1.46 1.46 2i87A1 LYS 354 HG3 0.20 0.02 0.03 -0.04 1.46 1.68 2i87A1 LYS 354 HD2 0.07 0.10 -0.13 -0.04 1.69 1.69 2i87A1 LYS 354 HD3 0.04 -0.05 -0.02 -0.04 1.68 1.61 2i87A1 LYS 354 HE2 0.10 0.00 -0.01 -0.04 2.99 3.05 2i87A1 LYS 354 HE3 0.05 -0.03 -0.04 -0.04 2.99 2.93 2i87A1 ILE 355 H -0.02 0.52 -0.20 -0.55 8.25 8.00 2i87A1 ILE 355 HA -0.03 -0.04 0.37 -0.75 4.18 3.73 2i87A1 ILE 355 HB -0.01 0.09 0.26 -0.04 1.89 2.19 2i87A1 ILE 355 HG12 -0.01 -0.07 0.04 -0.04 1.49 1.40 2i87A1 ILE 355 HG13 -0.00 0.02 0.09 -0.04 1.21 1.28 2i87A1 ILE 355 HG23 -0.01 -0.02 -0.02 -0.04 0.93 0.83 2i87A1 ILE 355 HD13 0.00 -0.02 -0.11 -0.04 0.88 0.71 2i87A1 ASP 356 H -0.04 0.44 0.10 -0.55 8.40 8.35 2i87A1 ASP 356 HA -0.05 -0.06 0.41 -0.75 4.63 4.18 2i87A1 ASP 356 HB2 -0.09 0.13 0.12 -0.04 2.71 2.84 2i87A1 ASP 356 HB3 -0.06 -0.08 -0.00 -0.04 2.70 2.52 2i87A1 ARG 357 H -0.19 0.31 -0.67 -0.55 8.46 7.35 2i87A1 ARG 357 HA -0.15 0.08 0.81 -0.75 4.34 4.33 2i87A1 ARG 357 HB2 -0.36 0.08 0.10 -0.04 1.90 1.67 2i87A1 ARG 357 HB3 -0.23 -0.14 0.09 -0.04 1.80 1.48 2i87A1 ARG 357 HG2 -0.29 -0.03 -0.05 -0.04 1.67 1.26 2i87A1 ARG 357 HG3 -0.76 0.20 0.01 -0.04 1.67 1.08 2i87A1 ARG 357 HD2 -0.67 -0.06 -0.02 -0.04 3.22 2.44 2i87A1 ARG 357 HD3 -0.91 -0.03 -0.03 -0.04 3.22 2.21 2i87A1 SER 358 H -0.08 0.54 0.02 -0.55 8.46 8.39 2i87A1 SER 358 HA -0.05 0.06 0.63 -0.75 4.49 4.38 2i87A1 SER 358 HB2 -0.04 0.13 0.19 -0.04 3.95 4.19 2i87A1 SER 358 HB3 -0.03 -0.11 0.10 -0.04 3.93 3.85