============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. PHE 20 1.000 10.776 -8.231 16.970 -99.200 -91.000 PHE 22 1.000 6.613 -8.012 5.543 -99.200 -91.000 TYR 29 0.840 6.685 -18.174 16.716 -99.200 -91.000 TRP 35 1.040 -0.064 -7.208 8.430 -99.200 -91.000 TRP6 35 1.020 1.608 -8.626 7.571 -99.200 -91.000 HIS 43 0.900 3.054 -18.419 20.312 -99.200 -91.000 HIS 51 0.900 12.766 -7.274 20.425 -99.200 -91.000 PHE 54 1.000 16.123 -8.039 13.854 -99.200 -91.000 PHE 65 1.000 5.710 -8.242 17.709 -99.200 -91.000 PHE 67 1.000 -2.111 -4.171 19.010 -99.200 -91.000 TYR 68 0.840 -5.132 2.900 18.861 -99.200 -91.000 TYR 104 0.840 -4.282 12.509 9.122 -99.200 -91.000 PHE 117 1.000 -0.514 9.954 16.923 -99.200 -91.000 HIS 118 0.900 -0.752 13.072 24.713 -99.200 -91.000 PHE 124 1.000 5.461 3.144 23.358 -99.200 -91.000 PHE 131 1.000 15.373 5.934 20.447 -99.200 -91.000 TYR 136 0.840 5.468 1.223 9.775 -99.200 -91.000 PHE 137 1.000 3.199 9.172 11.873 -99.200 -91.000 HIS 139 0.900 -1.895 11.294 5.071 -99.200 -91.000 TRP 145 1.040 -1.875 17.285 14.011 -99.200 -91.000 TRP6 145 1.020 -3.876 16.426 13.097 -99.200 -91.000 HIS 170 0.900 -2.997 15.648 3.029 -99.200 -91.000 HIS 194 0.900 4.466 2.407 2.486 -99.200 -91.000 PHE 195 1.000 8.693 5.400 -1.524 -99.200 -91.000 TYR 219 0.840 22.523 14.103 15.625 -99.200 -91.000 TYR 227 0.840 10.780 -7.460 0.922 -99.200 -91.000 HIS 228 0.900 17.442 -4.708 -4.789 -99.200 -91.000 PHE 237 1.000 6.603 -3.431 0.938 -99.200 -91.000 PHE 243 1.000 2.150 -5.783 1.489 -99.200 -91.000 PHE 245 1.000 0.505 -13.687 2.179 -99.200 -91.000 TRP 255 1.040 27.451 -9.960 -1.139 -99.200 -91.000 TRP6 255 1.020 28.854 -10.002 0.754 -99.200 -91.000 TYR 260 0.840 20.535 1.595 3.470 -99.200 -91.000 TYR 265 0.840 29.910 7.144 8.032 -99.200 -91.000 TYR 271 0.840 17.926 5.197 14.591 -99.200 -91.000 PHE 278 1.000 17.219 -3.656 6.217 -99.200 -91.000 TYR 281 0.840 20.695 -12.083 5.267 -99.200 -91.000 HIS 282 0.900 18.461 -8.717 4.825 -99.200 -91.000 PHE 296 1.000 31.126 -1.214 17.722 -99.200 -91.000 HIS 304 0.900 29.481 -12.272 7.213 -99.200 -91.000 TRP 307 1.040 33.187 -7.126 1.443 -99.200 -91.000 TRP6 307 1.020 31.534 -6.340 -0.050 -99.200 -91.000 HIS 314 0.900 34.079 -25.552 -1.599 -99.200 -91.000 TRP 318 1.040 33.983 -24.155 -9.072 -99.200 -91.000 TRP6 318 1.020 35.119 -26.084 -9.839 -99.200 -91.000 TYR 327 0.840 32.100 -14.051 -7.361 -99.200 -91.000 TRP 328 1.040 30.649 -12.871 -2.789 -99.200 -91.000 TRP6 328 1.020 28.839 -14.170 -3.541 -99.200 -91.000 TYR 339 0.840 9.675 -20.550 -18.510 -99.200 -91.000 TRP 349 1.040 -8.445 -0.358 -9.561 -99.200 -91.000 TRP6 349 1.020 -10.302 -0.048 -10.993 -99.200 -91.000 PHE 374 1.000 -5.310 -5.156 -44.488 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1umyA1 LYS 10 HA -0.01 -0.06 0.20 -0.75 4.32 3.70 1umyA1 LYS 10 HB2 -0.02 -0.05 0.10 -0.04 1.87 1.86 1umyA1 LYS 10 HB3 -0.01 -0.03 -0.05 -0.04 1.79 1.65 1umyA1 LYS 10 HG2 -0.01 -0.02 0.03 -0.04 1.46 1.42 1umyA1 LYS 10 HG3 -0.01 0.04 0.04 -0.04 1.46 1.48 1umyA1 LYS 10 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.60 1umyA1 LYS 10 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 1umyA1 LYS 10 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.91 1umyA1 LYS 10 HE3 -0.02 0.03 0.01 -0.04 2.99 2.97 1umyA1 ARG 11 H -0.02 0.15 0.06 -0.55 8.46 8.10 1umyA1 ARG 11 HA -0.02 0.04 0.66 -0.75 4.34 4.26 1umyA1 ARG 11 HB2 -0.03 0.00 0.11 -0.04 1.90 1.93 1umyA1 ARG 11 HB3 -0.04 -0.03 -0.03 -0.04 1.80 1.67 1umyA1 ARG 11 HG2 -0.02 -0.02 -0.05 -0.04 1.67 1.54 1umyA1 ARG 11 HG3 -0.03 0.00 0.01 -0.04 1.67 1.62 1umyA1 ARG 11 HD2 -0.03 -0.03 -0.07 -0.04 3.22 3.05 1umyA1 ARG 11 HD3 -0.02 0.00 -0.04 -0.04 3.22 3.12 1umyA1 GLY 12 H -0.02 0.07 0.20 -0.55 8.43 8.13 1umyA1 GLY 12 HA2 -0.01 0.21 0.49 -0.51 4.01 4.20 1umyA1 GLY 12 HA3 -0.02 0.01 0.36 -0.51 4.01 3.85 1umyA1 ILE 13 H -0.08 0.23 0.13 -0.55 8.25 7.98 1umyA1 ILE 13 HA -0.22 0.14 0.29 -0.75 4.18 3.63 1umyA1 ILE 13 HB -0.67 0.06 0.03 -0.04 1.89 1.27 1umyA1 ILE 13 HG12 -0.89 -0.01 -0.16 -0.04 1.49 0.40 1umyA1 ILE 13 HG13 -0.36 0.01 -0.36 -0.04 1.21 0.44 1umyA1 ILE 13 HG23 -0.22 0.01 0.08 -0.04 0.93 0.75 1umyA1 ILE 13 HD13 -0.38 0.01 -0.10 -0.04 0.88 0.37 1umyA1 LEU 14 H -0.12 0.13 -0.04 -0.55 8.37 7.79 1umyA1 LEU 14 HA -0.19 0.09 0.35 -0.75 4.35 3.85 1umyA1 LEU 14 HB2 -0.05 -0.01 0.04 -0.04 1.64 1.59 1umyA1 LEU 14 HB3 -0.03 0.06 0.01 -0.04 1.64 1.65 1umyA1 LEU 14 HG -0.07 -0.04 0.09 -0.04 1.64 1.57 1umyA1 LEU 14 HD13 -0.00 0.02 0.03 -0.04 0.93 0.94 1umyA1 LEU 14 HD23 -0.05 -0.00 -0.04 -0.04 0.89 0.75 1umyA1 GLU 15 H -0.07 0.04 -0.45 -0.55 8.60 7.57 1umyA1 GLU 15 HA -0.04 0.07 0.36 -0.75 4.29 3.93 1umyA1 GLU 15 HB2 -0.05 0.09 0.10 -0.04 2.09 2.20 1umyA1 GLU 15 HB3 -0.03 0.05 -0.02 -0.04 1.99 1.95 1umyA1 GLU 15 HG2 -0.02 0.07 0.06 -0.04 2.34 2.41 1umyA1 GLU 15 HG3 -0.02 0.03 0.01 -0.04 2.34 2.32 1umyA1 ARG 16 H -0.09 0.59 -0.13 -0.55 8.46 8.28 1umyA1 ARG 16 HA -0.06 0.00 0.28 -0.75 4.34 3.81 1umyA1 ARG 16 HB2 -0.14 0.12 0.07 -0.04 1.90 1.91 1umyA1 ARG 16 HB3 -0.09 -0.02 -0.14 -0.04 1.80 1.50 1umyA1 ARG 16 HG2 -0.05 -0.02 -0.06 -0.04 1.67 1.50 1umyA1 ARG 16 HG3 -0.06 -0.05 -0.11 -0.04 1.67 1.41 1umyA1 ARG 16 HD2 -0.10 -0.04 -0.43 -0.04 3.22 2.60 1umyA1 ARG 16 HD3 -0.10 -0.07 -0.13 -0.04 3.22 2.88 1umyA1 LEU 17 H -0.23 0.41 -0.25 -0.55 8.37 7.76 1umyA1 LEU 17 HA -0.24 0.21 0.37 -0.75 4.35 3.94 1umyA1 LEU 17 HB2 -0.70 0.02 0.08 -0.04 1.64 1.00 1umyA1 LEU 17 HB3 -1.57 -0.02 -0.01 -0.04 1.64 0.00 1umyA1 LEU 17 HG -0.33 0.13 -0.01 -0.04 1.64 1.40 1umyA1 LEU 17 HD13 -0.47 -0.05 -0.14 -0.04 0.93 0.23 1umyA1 LEU 17 HD23 -0.24 0.01 -0.09 -0.04 0.89 0.52 1umyA1 ASN 18 H -0.13 0.55 -0.13 -0.55 8.53 8.27 1umyA1 ASN 18 HA 0.11 0.02 0.46 -0.75 4.76 4.59 1umyA1 ASN 18 HB2 -0.01 0.07 0.19 -0.04 2.88 3.09 1umyA1 ASN 18 HB3 0.03 -0.09 0.08 -0.04 2.79 2.77 1umyA1 ASN 18 HD21 0.05 -0.09 -0.03 -0.04 7.03 6.92 1umyA1 ASN 18 HD22 0.01 -0.07 -0.07 -0.04 7.74 7.57 1umyA1 ALA 19 H -0.04 0.50 -0.29 -0.55 8.40 8.03 1umyA1 ALA 19 HA 0.01 0.03 0.57 -0.75 4.34 4.20 1umyA1 ALA 19 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.43 1umyA1 GLY 20 H 0.01 0.41 -0.59 -0.55 8.43 7.71 1umyA1 GLY 20 HA2 0.04 0.02 0.32 -0.51 4.01 3.88 1umyA1 GLY 20 HA3 0.03 0.04 0.61 -0.51 4.01 4.19 1umyA1 GLU 21 H -0.01 0.22 -0.23 -0.55 8.60 8.04 1umyA1 GLU 21 HA 0.05 0.07 0.38 -0.75 4.29 4.03 1umyA1 GLU 21 HB2 -0.04 0.13 -0.07 -0.04 2.09 2.07 1umyA1 GLU 21 HB3 0.01 -0.04 -0.08 -0.04 1.99 1.83 1umyA1 GLU 21 HG2 0.04 0.03 0.00 -0.04 2.34 2.38 1umyA1 GLU 21 HG3 0.01 0.02 -0.06 -0.04 2.34 2.27 1umyA1 VAL 22 H 0.05 0.16 0.12 -0.55 8.24 8.01 1umyA1 VAL 22 HA 0.01 0.27 0.92 -0.75 4.13 4.58 1umyA1 VAL 22 HB 0.04 -0.03 0.15 -0.04 2.12 2.24 1umyA1 VAL 22 HG13 0.02 -0.03 -0.24 -0.04 0.97 0.67 1umyA1 VAL 22 HG23 0.22 0.03 -0.03 -0.04 0.95 1.13 1umyA1 VAL 23 H -0.10 0.56 0.21 -0.55 8.24 8.36 1umyA1 VAL 23 HA -0.14 0.11 0.62 -0.75 4.13 3.97 1umyA1 VAL 23 HB -0.36 -0.02 0.17 -0.04 2.12 1.87 1umyA1 VAL 23 HG13 -0.63 -0.03 -0.33 -0.04 0.97 -0.06 1umyA1 VAL 23 HG23 -0.19 0.02 -0.13 -0.04 0.95 0.61 1umyA1 ILE 24 H -0.10 0.27 0.21 -0.55 8.25 8.09 1umyA1 ILE 24 HA -0.10 0.18 0.60 -0.75 4.18 4.11 1umyA1 ILE 24 HB -0.02 0.10 0.26 -0.04 1.89 2.19 1umyA1 ILE 24 HG12 -0.03 0.07 0.04 -0.04 1.49 1.52 1umyA1 ILE 24 HG13 -0.02 0.10 0.04 -0.04 1.21 1.29 1umyA1 ILE 24 HG23 -0.00 0.01 -0.23 -0.04 0.93 0.67 1umyA1 ILE 24 HD13 -0.04 -0.02 -0.13 -0.04 0.88 0.65 1umyA1 GLY 25 H -0.10 0.52 0.04 -0.55 8.43 8.33 1umyA1 GLY 25 HA2 -0.14 0.06 0.53 -0.51 4.01 3.95 1umyA1 GLY 25 HA3 0.00 -0.03 0.22 -0.51 4.01 3.69 1umyA1 ASP 26 H -0.07 0.08 0.15 -0.55 8.40 8.01 1umyA1 ASP 26 HA -0.19 0.17 0.78 -0.75 4.63 4.64 1umyA1 ASP 26 HB2 -0.53 -0.17 0.17 -0.04 2.71 2.14 1umyA1 ASP 26 HB3 -0.09 0.34 0.16 -0.04 2.70 3.08 1umyA1 GLY 27 H -1.49 0.07 0.03 -0.55 8.43 6.50 1umyA1 GLY 27 HA2 -0.28 0.24 0.57 -0.51 4.01 4.03 1umyA1 GLY 27 HA3 -0.19 0.01 0.21 -0.51 4.01 3.53 1umyA1 GLY 28 H 0.19 0.32 0.08 -0.55 8.43 8.47 1umyA1 GLY 28 HA2 0.07 0.06 0.33 -0.51 4.01 3.95 1umyA1 GLY 28 HA3 0.14 -0.14 0.24 -0.51 4.01 3.74 1umyA1 PHE 29 H 0.25 0.50 0.08 -0.55 8.34 8.62 1umyA1 PHE 29 HA 0.19 0.07 0.23 -0.75 4.62 4.36 1umyA1 PHE 29 HB2 0.04 0.14 0.09 -0.04 3.15 3.38 1umyA1 PHE 29 HB3 0.09 -0.02 0.04 -0.04 3.06 3.12 1umyA1 PHE 29 HD2 -0.33 -0.02 -0.12 -0.04 7.28 6.77 1umyA1 PHE 29 HE2 -0.60 -0.01 -0.11 -0.04 7.38 6.62 1umyA1 PHE 29 HZ -0.98 0.18 0.06 -0.04 7.32 6.54 1umyA1 VAL 30 H 0.37 0.14 -0.10 -0.55 8.24 8.10 1umyA1 VAL 30 HA 0.40 0.11 0.28 -0.75 4.13 4.16 1umyA1 VAL 30 HB 0.31 -0.09 -0.02 -0.04 2.12 2.28 1umyA1 VAL 30 HG13 0.58 0.03 -0.12 -0.04 0.97 1.42 1umyA1 VAL 30 HG23 0.42 0.02 0.01 -0.04 0.95 1.36 1umyA1 PHE 31 H 0.42 0.06 -0.27 -0.55 8.34 8.00 1umyA1 PHE 31 HA 0.27 0.11 0.46 -0.75 4.62 4.70 1umyA1 PHE 31 HB2 0.19 -0.09 0.12 -0.04 3.15 3.32 1umyA1 PHE 31 HB3 0.20 0.09 -0.06 -0.04 3.06 3.24 1umyA1 PHE 31 HD2 0.22 -0.02 -0.10 -0.04 7.28 7.34 1umyA1 PHE 31 HE2 -0.31 0.03 -0.05 -0.04 7.38 7.00 1umyA1 PHE 31 HZ -0.10 0.01 -0.01 -0.04 7.32 7.18 1umyA1 ALA 32 H 0.25 0.49 -0.15 -0.55 8.40 8.44 1umyA1 ALA 32 HA 0.12 0.05 0.40 -0.75 4.34 4.15 1umyA1 ALA 32 HB3 0.04 0.04 0.04 -0.04 1.41 1.49 1umyA1 LEU 33 H 0.01 0.51 -0.18 -0.55 8.37 8.17 1umyA1 LEU 33 HA 0.01 0.09 0.39 -0.75 4.35 4.09 1umyA1 LEU 33 HB2 0.05 0.12 -0.01 -0.04 1.64 1.76 1umyA1 LEU 33 HB3 0.09 -0.11 -0.13 -0.04 1.64 1.44 1umyA1 LEU 33 HG -0.60 0.11 -0.05 -0.04 1.64 1.05 1umyA1 LEU 33 HD13 -0.60 -0.01 -0.14 -0.04 0.93 0.15 1umyA1 LEU 33 HD23 -0.28 0.01 -0.16 -0.04 0.89 0.42 1umyA1 GLU 34 H 0.16 0.34 -0.34 -0.55 8.60 8.22 1umyA1 GLU 34 HA 0.05 0.08 0.58 -0.75 4.29 4.25 1umyA1 GLU 34 HB2 0.28 0.02 0.10 -0.04 2.09 2.45 1umyA1 GLU 34 HB3 0.08 0.10 0.15 -0.04 1.99 2.28 1umyA1 GLU 34 HG2 -0.06 0.21 0.14 -0.04 2.34 2.58 1umyA1 GLU 34 HG3 -0.03 -0.11 -0.02 -0.04 2.34 2.13 1umyA1 LYS 35 H 0.05 0.42 -0.15 -0.55 8.42 8.19 1umyA1 LYS 35 HA -0.01 0.07 0.47 -0.75 4.32 4.10 1umyA1 LYS 35 HB2 0.04 0.09 0.11 -0.04 1.87 2.07 1umyA1 LYS 35 HB3 0.01 -0.01 0.06 -0.04 1.79 1.82 1umyA1 LYS 35 HG2 0.02 -0.00 0.04 -0.04 1.46 1.47 1umyA1 LYS 35 HG3 0.02 0.04 0.06 -0.04 1.46 1.54 1umyA1 LYS 35 HD2 0.10 -0.02 -0.02 -0.04 1.69 1.70 1umyA1 LYS 35 HD3 0.06 0.01 0.00 -0.04 1.68 1.72 1umyA1 LYS 35 HE2 0.17 -0.01 -0.04 -0.04 2.99 3.07 1umyA1 LYS 35 HE3 0.08 0.01 -0.01 -0.04 2.99 3.02 1umyA1 ARG 36 H 0.01 0.14 -0.52 -0.55 8.46 7.54 1umyA1 ARG 36 HA -0.04 0.14 0.70 -0.75 4.34 4.38 1umyA1 ARG 36 HB2 0.13 -0.05 0.05 -0.04 1.90 1.99 1umyA1 ARG 36 HB3 0.13 -0.04 0.08 -0.04 1.80 1.94 1umyA1 ARG 36 HG2 -0.00 -0.02 -0.06 -0.04 1.67 1.55 1umyA1 ARG 36 HG3 0.00 0.44 0.07 -0.04 1.67 2.14 1umyA1 ARG 36 HD2 -0.05 -0.06 -0.12 -0.04 3.22 2.95 1umyA1 ARG 36 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.12 1umyA1 GLY 37 H -0.11 0.25 -0.36 -0.55 8.43 7.66 1umyA1 GLY 37 HA2 -0.21 0.04 0.26 -0.51 4.01 3.59 1umyA1 GLY 37 HA3 -0.42 0.12 0.58 -0.51 4.01 3.78 1umyA1 TYR 38 H -0.04 0.53 0.12 -0.55 8.29 8.34 1umyA1 TYR 38 HA -0.09 0.22 0.89 -0.75 4.56 4.82 1umyA1 TYR 38 HB2 -0.04 -0.03 -0.07 -0.04 3.06 2.88 1umyA1 TYR 38 HB3 0.02 -0.10 0.05 -0.04 2.98 2.90 1umyA1 TYR 38 HD2 -0.38 -0.04 -0.11 -0.04 7.15 6.57 1umyA1 TYR 38 HE2 -0.24 0.00 -0.05 -0.04 6.85 6.52 1umyA1 VAL 39 H 0.05 0.24 -0.07 -0.55 8.24 7.91 1umyA1 VAL 39 HA 0.13 0.18 0.85 -0.75 4.13 4.54 1umyA1 VAL 39 HB 0.22 -0.04 -0.12 -0.04 2.12 2.14 1umyA1 VAL 39 HG13 0.32 0.04 -0.26 -0.04 0.97 1.03 1umyA1 VAL 39 HG23 0.37 -0.00 -0.28 -0.04 0.95 0.99 1umyA1 LYS 40 H -0.04 0.12 0.06 -0.55 8.42 8.01 1umyA1 LYS 40 HA -0.17 0.15 0.62 -0.75 4.32 4.17 1umyA1 LYS 40 HB2 -0.09 0.03 0.04 -0.04 1.87 1.80 1umyA1 LYS 40 HB3 -0.16 -0.12 0.08 -0.04 1.79 1.55 1umyA1 LYS 40 HG2 -0.21 0.24 -0.13 -0.04 1.46 1.31 1umyA1 LYS 40 HG3 -0.13 0.02 0.04 -0.04 1.46 1.35 1umyA1 LYS 40 HD2 -0.08 -0.03 -0.02 -0.04 1.69 1.52 1umyA1 LYS 40 HD3 -0.11 -0.04 -0.04 -0.04 1.68 1.45 1umyA1 LYS 40 HE2 -0.08 0.02 -0.00 -0.04 2.99 2.88 1umyA1 LYS 40 HE3 -0.06 -0.02 -0.01 -0.04 2.99 2.86 1umyA1 ALA 41 H -0.36 0.20 0.18 -0.55 8.40 7.88 1umyA1 ALA 41 HA -2.88 0.01 0.50 -0.75 4.34 1.21 1umyA1 ALA 41 HB3 -0.49 0.03 0.07 -0.04 1.41 0.98 1umyA1 GLY 42 H -2.26 0.15 -0.02 -0.55 8.43 5.76 1umyA1 GLY 42 HA2 -0.06 0.02 0.33 -0.51 4.01 3.79 1umyA1 GLY 42 HA3 -0.22 0.22 0.79 -0.51 4.01 4.29 1umyA1 PRO 43 HA 0.07 0.17 0.69 -0.51 4.44 4.86 1umyA1 PRO 43 HB2 -0.03 -0.06 0.01 -0.04 2.28 2.15 1umyA1 PRO 43 HB3 -0.02 0.05 0.06 -0.04 2.02 2.07 1umyA1 PRO 43 HG2 -0.15 -0.03 0.05 -0.04 2.03 1.87 1umyA1 PRO 43 HG3 -0.08 0.06 0.00 -0.04 2.03 1.97 1umyA1 PRO 43 HD2 -0.28 0.25 -0.39 -0.04 3.68 3.22 1umyA1 PRO 43 HD3 -0.12 0.13 -0.06 -0.04 3.65 3.57 1umyA1 TRP 44 H -0.40 0.48 0.01 -0.55 7.97 7.51 1umyA1 TRP 44 HA 0.09 0.09 0.22 -0.75 4.62 4.27 1umyA1 TRP 44 HB2 0.08 0.21 -0.05 -0.04 3.23 3.43 1umyA1 TRP 44 HB3 0.13 -0.07 0.11 -0.04 3.23 3.36 1umyA1 TRP 44 HD1 0.09 0.25 -0.33 -0.04 7.22 7.19 1umyA1 TRP 44 HE1 0.11 0.12 -0.02 -0.04 10.20 10.37 1umyA1 TRP 44 HE3 0.19 0.04 -0.15 -0.04 7.59 7.63 1umyA1 TRP 44 HZ2 -0.21 0.07 -0.03 -0.04 7.44 7.23 1umyA1 TRP 44 HZ3 -0.02 0.04 -0.12 -0.04 7.13 6.99 1umyA1 TRP 44 HH2 -0.48 0.06 -0.03 -0.04 7.19 6.70 1umyA1 THR 45 H -0.00 -0.01 -0.20 -0.55 8.28 7.53 1umyA1 THR 45 HA -0.24 0.26 0.59 -0.75 4.39 4.25 1umyA1 THR 45 HB -0.51 -0.06 0.02 -0.04 4.32 3.72 1umyA1 THR 45 HG23 -0.17 0.04 -0.10 -0.04 1.22 0.94 1umyA1 PRO 46 HA -0.27 0.15 0.68 -0.51 4.44 4.49 1umyA1 PRO 46 HB2 -0.99 0.09 0.23 -0.04 2.28 1.57 1umyA1 PRO 46 HB3 -1.81 0.07 -0.01 -0.04 2.02 0.23 1umyA1 PRO 46 HG2 -0.43 -0.07 -0.10 -0.04 2.03 1.39 1umyA1 PRO 46 HG3 -0.28 0.05 -0.23 -0.04 2.03 1.54 1umyA1 PRO 46 HD2 -1.46 0.03 0.10 -0.04 3.68 2.31 1umyA1 PRO 46 HD3 -0.49 0.27 0.09 -0.04 3.65 3.47 1umyA1 GLU 47 H -0.15 0.18 -0.31 -0.55 8.60 7.78 1umyA1 GLU 47 HA -0.03 0.06 0.30 -0.75 4.29 3.87 1umyA1 GLU 47 HB2 0.00 0.03 0.12 -0.04 2.09 2.20 1umyA1 GLU 47 HB3 -0.06 -0.01 0.06 -0.04 1.99 1.93 1umyA1 GLU 47 HG2 0.07 0.07 -0.26 -0.04 2.34 2.18 1umyA1 GLU 47 HG3 0.02 0.04 -0.05 -0.04 2.34 2.31 1umyA1 ALA 48 H 0.21 0.15 -0.78 -0.55 8.40 7.43 1umyA1 ALA 48 HA 0.24 0.05 0.55 -0.75 4.34 4.43 1umyA1 ALA 48 HB3 0.33 0.09 0.03 -0.04 1.41 1.82 1umyA1 ALA 49 H 0.22 0.59 -0.10 -0.55 8.40 8.56 1umyA1 ALA 49 HA 0.22 0.03 0.31 -0.75 4.34 4.15 1umyA1 ALA 49 HB3 0.22 0.02 0.01 -0.04 1.41 1.61 1umyA1 VAL 50 H 0.07 0.09 -0.58 -0.55 8.24 7.28 1umyA1 VAL 50 HA 0.04 0.24 0.91 -0.75 4.13 4.57 1umyA1 VAL 50 HB 0.02 0.02 0.01 -0.04 2.12 2.13 1umyA1 VAL 50 HG13 0.05 -0.02 -0.22 -0.04 0.97 0.74 1umyA1 VAL 50 HG23 0.01 0.03 -0.09 -0.04 0.95 0.86 1umyA1 GLU 51 H 0.01 0.14 0.08 -0.55 8.60 8.28 1umyA1 GLU 51 HA -0.18 0.12 0.62 -0.75 4.29 4.10 1umyA1 GLU 51 HB2 -0.03 -0.07 0.09 -0.04 2.09 2.04 1umyA1 GLU 51 HB3 -0.45 0.00 0.06 -0.04 1.99 1.56 1umyA1 GLU 51 HG2 -0.05 -0.01 0.01 -0.04 2.34 2.24 1umyA1 GLU 51 HG3 0.00 0.28 0.12 -0.04 2.34 2.70 1umyA1 HIS 52 H 0.03 0.64 -0.08 -0.55 8.41 8.46 1umyA1 HIS 52 HA 0.00 0.15 0.64 -0.75 4.63 4.67 1umyA1 HIS 52 HB2 -0.14 -0.06 0.17 -0.04 3.26 3.19 1umyA1 HIS 52 HB3 -0.14 -0.05 0.12 -0.04 3.20 3.09 1umyA1 HIS 52 HD2 0.12 -0.02 0.04 -0.04 6.97 7.06 1umyA1 HIS 52 HE1 0.10 -0.02 -0.05 -0.04 7.75 7.74 1umyA1 PRO 53 HA 0.07 0.05 0.44 -0.51 4.44 4.49 1umyA1 PRO 53 HB2 0.05 0.01 -0.01 -0.04 2.28 2.28 1umyA1 PRO 53 HB3 0.05 0.27 0.11 -0.04 2.02 2.41 1umyA1 PRO 53 HG2 0.02 -0.10 0.04 -0.04 2.03 1.95 1umyA1 PRO 53 HG3 0.02 0.11 0.01 -0.04 2.03 2.13 1umyA1 PRO 53 HD2 -0.01 0.16 -0.14 -0.04 3.68 3.65 1umyA1 PRO 53 HD3 0.00 0.22 -0.38 -0.04 3.65 3.45 1umyA1 GLU 54 H 0.01 0.19 -0.20 -0.55 8.60 8.05 1umyA1 GLU 54 HA 0.01 0.08 0.32 -0.75 4.29 3.94 1umyA1 GLU 54 HB2 -0.00 0.04 0.05 -0.04 2.09 2.13 1umyA1 GLU 54 HB3 0.01 0.03 0.07 -0.04 1.99 2.06 1umyA1 GLU 54 HG2 -0.04 0.03 -0.21 -0.04 2.34 2.08 1umyA1 GLU 54 HG3 0.01 0.05 -0.04 -0.04 2.34 2.32 1umyA1 ALA 55 H -0.14 0.27 -0.45 -0.55 8.40 7.54 1umyA1 ALA 55 HA -0.23 0.07 0.43 -0.75 4.34 3.85 1umyA1 ALA 55 HB3 -0.81 0.04 0.04 -0.04 1.41 0.63 1umyA1 VAL 56 H -0.09 0.36 -0.04 -0.55 8.24 7.92 1umyA1 VAL 56 HA -0.18 -0.03 0.33 -0.75 4.13 3.49 1umyA1 VAL 56 HB 0.14 0.14 0.10 -0.04 2.12 2.46 1umyA1 VAL 56 HG13 0.33 -0.02 -0.05 -0.04 0.97 1.19 1umyA1 VAL 56 HG23 0.12 0.02 -0.14 -0.04 0.95 0.92 1umyA1 ARG 57 H 0.04 0.73 -0.22 -0.55 8.46 8.45 1umyA1 ARG 57 HA 0.20 0.02 0.34 -0.75 4.34 4.15 1umyA1 ARG 57 HB2 0.08 0.03 0.03 -0.04 1.90 1.99 1umyA1 ARG 57 HB3 0.04 0.06 0.08 -0.04 1.80 1.94 1umyA1 ARG 57 HG2 0.06 -0.01 -0.21 -0.04 1.67 1.47 1umyA1 ARG 57 HG3 0.09 0.01 -0.01 -0.04 1.67 1.72 1umyA1 ARG 57 HD2 0.03 -0.02 -0.05 -0.04 3.22 3.14 1umyA1 ARG 57 HD3 0.04 0.03 -0.06 -0.04 3.22 3.19 1umyA1 GLN 58 H -0.03 0.58 -0.11 -0.55 8.47 8.37 1umyA1 GLN 58 HA -0.00 0.02 0.35 -0.75 4.36 3.98 1umyA1 GLN 58 HB2 -0.04 0.04 0.15 -0.04 2.15 2.26 1umyA1 GLN 58 HB3 -0.08 0.09 0.17 -0.04 2.02 2.15 1umyA1 GLN 58 HG2 -0.05 -0.01 -0.01 -0.04 2.40 2.29 1umyA1 GLN 58 HG3 -0.08 -0.04 -0.21 -0.04 2.39 2.01 1umyA1 GLN 58 HE21 -0.01 0.01 0.00 -0.04 6.97 6.93 1umyA1 GLN 58 HE22 -0.02 0.03 0.03 -0.04 7.69 7.70 1umyA1 LEU 59 H -0.11 0.49 -0.31 -0.55 8.37 7.89 1umyA1 LEU 59 HA -0.24 0.00 0.42 -0.75 4.35 3.78 1umyA1 LEU 59 HB2 -0.41 0.15 0.09 -0.04 1.64 1.43 1umyA1 LEU 59 HB3 -0.51 0.02 -0.01 -0.04 1.64 1.09 1umyA1 LEU 59 HG -0.36 0.03 -0.07 -0.04 1.64 1.20 1umyA1 LEU 59 HD13 -1.02 -0.03 -0.07 -0.04 0.93 -0.23 1umyA1 LEU 59 HD23 -0.50 -0.02 -0.04 -0.04 0.89 0.29 1umyA1 HIS 60 H 0.20 0.59 0.01 -0.55 8.41 8.67 1umyA1 HIS 60 HA 0.49 -0.06 0.37 -0.75 4.63 4.67 1umyA1 HIS 60 HB2 0.16 0.16 0.13 -0.04 3.26 3.67 1umyA1 HIS 60 HB3 0.13 0.02 -0.05 -0.04 3.20 3.26 1umyA1 HIS 60 HD2 0.15 0.00 -0.21 -0.04 6.97 6.87 1umyA1 HIS 60 HE1 -0.65 0.22 -0.04 -0.04 7.75 7.23 1umyA1 ARG 61 H 0.14 0.53 -0.40 -0.55 8.46 8.18 1umyA1 ARG 61 HA 0.10 0.08 0.41 -0.75 4.34 4.17 1umyA1 ARG 61 HB2 0.04 0.11 0.12 -0.04 1.90 2.13 1umyA1 ARG 61 HB3 0.03 -0.05 -0.02 -0.04 1.80 1.72 1umyA1 ARG 61 HG2 0.06 0.02 -0.01 -0.04 1.67 1.70 1umyA1 ARG 61 HG3 0.09 0.03 -0.02 -0.04 1.67 1.74 1umyA1 ARG 61 HD2 0.04 -0.04 -0.17 -0.04 3.22 3.01 1umyA1 ARG 61 HD3 0.03 -0.02 -0.05 -0.04 3.22 3.13 1umyA1 GLU 62 H -0.04 0.48 -0.10 -0.55 8.60 8.39 1umyA1 GLU 62 HA -0.06 0.03 0.44 -0.75 4.29 3.95 1umyA1 GLU 62 HB2 -0.34 0.08 0.20 -0.04 2.09 1.98 1umyA1 GLU 62 HB3 -0.24 -0.13 0.05 -0.04 1.99 1.64 1umyA1 GLU 62 HG2 -0.09 -0.04 0.04 -0.04 2.34 2.20 1umyA1 GLU 62 HG3 -0.10 0.39 0.13 -0.04 2.34 2.72 1umyA1 PHE 63 H 0.02 0.52 -0.20 -0.55 8.34 8.13 1umyA1 PHE 63 HA 0.06 -0.02 0.50 -0.75 4.62 4.41 1umyA1 PHE 63 HB2 0.16 0.19 0.14 -0.04 3.15 3.61 1umyA1 PHE 63 HB3 0.11 -0.01 -0.00 -0.04 3.06 3.11 1umyA1 PHE 63 HD2 0.20 0.08 -0.08 -0.04 7.28 7.44 1umyA1 PHE 63 HE2 0.15 -0.01 -0.36 -0.04 7.38 7.11 1umyA1 PHE 63 HZ 0.10 0.07 -0.24 -0.04 7.32 7.21 1umyA1 LEU 64 H 0.21 0.56 -0.12 -0.55 8.37 8.48 1umyA1 LEU 64 HA 0.12 0.18 0.30 -0.75 4.35 4.19 1umyA1 LEU 64 HB2 0.11 0.02 -0.01 -0.04 1.64 1.72 1umyA1 LEU 64 HB3 0.09 0.06 0.12 -0.04 1.64 1.87 1umyA1 LEU 64 HG 0.06 -0.05 -0.27 -0.04 1.64 1.34 1umyA1 LEU 64 HD13 0.05 0.02 -0.15 -0.04 0.93 0.81 1umyA1 LEU 64 HD23 0.04 0.02 -0.21 -0.04 0.89 0.70 1umyA1 ARG 65 H 0.06 0.60 -0.26 -0.55 8.46 8.32 1umyA1 ARG 65 HA 0.05 0.06 0.44 -0.75 4.34 4.14 1umyA1 ARG 65 HB2 0.02 0.07 0.09 -0.04 1.90 2.04 1umyA1 ARG 65 HB3 0.01 0.08 0.12 -0.04 1.80 1.97 1umyA1 ARG 65 HG2 0.01 -0.10 -0.14 -0.04 1.67 1.40 1umyA1 ARG 65 HG3 0.02 -0.04 0.01 -0.04 1.67 1.62 1umyA1 ARG 65 HD2 0.00 0.03 -0.04 -0.04 3.22 3.17 1umyA1 ARG 65 HD3 -0.02 -0.01 -0.03 -0.04 3.22 3.12 1umyA1 ALA 66 H 0.08 0.33 -0.43 -0.55 8.40 7.83 1umyA1 ALA 66 HA 0.03 -0.05 0.43 -0.75 4.34 3.99 1umyA1 ALA 66 HB3 0.10 -0.02 0.15 -0.04 1.41 1.59 1umyA1 GLY 67 H 0.09 0.42 -0.53 -0.55 8.43 7.87 1umyA1 GLY 67 HA2 0.10 0.04 0.23 -0.51 4.01 3.88 1umyA1 GLY 67 HA3 0.06 0.11 0.82 -0.51 4.01 4.49 1umyA1 SER 68 H 0.11 0.31 -0.05 -0.55 8.46 8.28 1umyA1 SER 68 HA 0.02 0.09 0.22 -0.75 4.49 4.07 1umyA1 SER 68 HB2 0.12 -0.07 -0.07 -0.04 3.95 3.89 1umyA1 SER 68 HB3 0.14 -0.06 -0.38 -0.04 3.93 3.59 1umyA1 ASN 69 H -0.04 0.93 0.31 -0.55 8.53 9.18 1umyA1 ASN 69 HA 0.01 0.31 0.86 -0.75 4.76 5.19 1umyA1 ASN 69 HB2 -0.11 -0.03 0.09 -0.04 2.88 2.78 1umyA1 ASN 69 HB3 -0.04 -0.04 0.19 -0.04 2.79 2.86 1umyA1 ASN 69 HD21 0.11 -0.03 0.00 -0.04 7.03 7.07 1umyA1 ASN 69 HD22 0.04 0.24 0.02 -0.04 7.74 7.99 1umyA1 VAL 70 H -0.02 0.10 -0.08 -0.55 8.24 7.70 1umyA1 VAL 70 HA 0.04 0.37 1.02 -0.75 4.13 4.81 1umyA1 VAL 70 HB 0.04 -0.19 0.01 -0.04 2.12 1.94 1umyA1 VAL 70 HG13 0.10 -0.02 -0.37 -0.04 0.97 0.64 1umyA1 VAL 70 HG23 0.09 0.04 -0.33 -0.04 0.95 0.70 1umyA1 MET 71 H -0.04 0.76 0.19 -0.55 8.47 8.83 1umyA1 MET 71 HA -0.03 0.08 0.79 -0.75 4.52 4.61 1umyA1 MET 71 HB2 -0.16 -0.02 0.12 -0.04 2.15 2.04 1umyA1 MET 71 HB3 -0.41 -0.04 0.00 -0.04 2.03 1.53 1umyA1 MET 71 HG2 -0.03 0.05 -0.29 -0.04 2.63 2.32 1umyA1 MET 71 HG3 -0.09 0.05 -0.15 -0.04 2.56 2.33 1umyA1 MET 71 HE3 0.10 0.02 -0.38 -0.04 2.10 1.80 1umyA1 GLN 72 H -0.07 0.13 -0.01 -0.55 8.47 7.97 1umyA1 GLN 72 HA -0.15 0.17 0.70 -0.75 4.36 4.33 1umyA1 GLN 72 HB2 -0.07 -0.06 0.05 -0.04 2.15 2.03 1umyA1 GLN 72 HB3 -0.05 0.06 -0.04 -0.04 2.02 1.94 1umyA1 GLN 72 HG2 -0.10 0.05 -0.14 -0.04 2.40 2.17 1umyA1 GLN 72 HG3 -0.04 -0.03 -0.14 -0.04 2.39 2.14 1umyA1 GLN 72 HE21 -0.01 -0.07 -0.13 -0.04 6.97 6.71 1umyA1 GLN 72 HE22 -0.03 0.05 -0.12 -0.04 7.69 7.55 1umyA1 THR 73 H -0.11 0.62 0.36 -0.55 8.28 8.60 1umyA1 THR 73 HA 0.04 0.05 0.31 -0.75 4.39 4.03 1umyA1 THR 73 HB 0.19 -0.03 0.00 -0.04 4.32 4.44 1umyA1 THR 73 HG23 0.04 0.09 0.03 -0.04 1.22 1.34 1umyA1 PHE 74 H 0.26 0.16 0.04 -0.55 8.34 8.25 1umyA1 PHE 74 HA 0.05 0.11 0.56 -0.75 4.62 4.58 1umyA1 PHE 74 HB2 -0.15 0.05 0.09 -0.04 3.15 3.10 1umyA1 PHE 74 HB3 0.15 -0.02 0.18 -0.04 3.06 3.33 1umyA1 PHE 74 HD2 0.25 0.02 0.03 -0.04 7.28 7.54 1umyA1 PHE 74 HE2 0.23 -0.07 -0.08 -0.04 7.38 7.42 1umyA1 PHE 74 HZ 0.18 0.06 -0.12 -0.04 7.32 7.40 1umyA1 THR 75 H 0.17 0.39 -0.65 -0.55 8.28 7.64 1umyA1 THR 75 HA 0.11 0.12 0.70 -0.75 4.39 4.56 1umyA1 THR 75 HB 0.16 -0.03 0.19 -0.04 4.32 4.60 1umyA1 THR 75 HG23 0.19 -0.03 -0.03 -0.04 1.22 1.30 1umyA1 PHE 76 H 0.25 0.20 0.16 -0.55 8.34 8.40 1umyA1 PHE 76 HA 0.06 0.13 0.45 -0.75 4.62 4.51 1umyA1 PHE 76 HB2 0.04 0.01 0.17 -0.04 3.15 3.33 1umyA1 PHE 76 HB3 -0.03 0.12 -0.35 -0.04 3.06 2.76 1umyA1 PHE 76 HD2 0.01 -0.01 -0.05 -0.04 7.28 7.19 1umyA1 PHE 76 HE2 -0.01 0.01 -0.05 -0.04 7.38 7.29 1umyA1 PHE 76 HZ -0.02 -0.11 -0.07 -0.04 7.32 7.08 1umyA1 TYR 77 H -0.05 0.20 0.12 -0.55 8.29 8.01 1umyA1 TYR 77 HA -0.37 0.21 1.12 -0.75 4.56 4.77 1umyA1 TYR 77 HB2 -0.06 0.01 -0.00 -0.04 3.06 2.96 1umyA1 TYR 77 HB3 -0.09 -0.02 0.15 -0.04 2.98 2.97 1umyA1 TYR 77 HD2 -0.10 -0.11 0.08 -0.04 7.15 6.98 1umyA1 TYR 77 HE2 -0.05 -0.05 0.03 -0.04 6.85 6.74 1umyA1 ALA 78 H -0.20 0.19 0.08 -0.55 8.40 7.92 1umyA1 ALA 78 HA -0.50 0.04 0.55 -0.75 4.34 3.68 1umyA1 ALA 78 HB3 -0.15 -0.00 -0.05 -0.04 1.41 1.17 1umyA1 SER 79 H -0.15 0.06 0.10 -0.55 8.46 7.92 1umyA1 SER 79 HA -0.31 0.12 0.21 -0.75 4.49 3.75 1umyA1 SER 79 HB2 -0.06 -0.03 0.14 -0.04 3.95 3.95 1umyA1 SER 79 HB3 -0.08 0.06 0.10 -0.04 3.93 3.96 1umyA1 SER 95 HA 0.03 0.05 0.25 -0.75 4.49 4.07 1umyA1 SER 95 HB2 0.02 -0.06 0.52 -0.04 3.95 4.39 1umyA1 SER 95 HB3 0.01 0.13 0.11 -0.04 3.93 4.15 1umyA1 GLY 96 H 0.06 0.18 -0.01 -0.55 8.43 8.12 1umyA1 GLY 96 HA2 0.18 0.08 0.34 -0.51 4.01 4.09 1umyA1 GLY 96 HA3 0.18 0.03 0.15 -0.51 4.01 3.86 1umyA1 GLN 97 H 0.03 0.06 -0.47 -0.55 8.47 7.55 1umyA1 GLN 97 HA 0.00 0.08 0.45 -0.75 4.36 4.14 1umyA1 GLN 97 HB2 -0.01 -0.02 0.11 -0.04 2.15 2.20 1umyA1 GLN 97 HB3 0.01 0.06 0.03 -0.04 2.02 2.07 1umyA1 GLN 97 HG2 -0.01 -0.00 -0.06 -0.04 2.40 2.28 1umyA1 GLN 97 HG3 -0.03 0.02 0.05 -0.04 2.39 2.39 1umyA1 GLN 97 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.94 1umyA1 GLN 97 HE22 -0.02 0.01 -0.00 -0.04 7.69 7.64 1umyA1 LYS 98 H 0.03 0.37 -0.10 -0.55 8.42 8.17 1umyA1 LYS 98 HA 0.03 0.06 0.40 -0.75 4.32 4.05 1umyA1 LYS 98 HB2 0.03 0.19 0.19 -0.04 1.87 2.23 1umyA1 LYS 98 HB3 0.03 -0.00 -0.05 -0.04 1.79 1.73 1umyA1 LYS 98 HG2 0.02 0.03 0.02 -0.04 1.46 1.48 1umyA1 LYS 98 HG3 0.02 -0.03 0.06 -0.04 1.46 1.48 1umyA1 LYS 98 HD2 0.01 0.01 0.01 -0.04 1.69 1.69 1umyA1 LYS 98 HD3 0.02 -0.07 -0.01 -0.04 1.68 1.58 1umyA1 LYS 98 HE2 0.02 0.13 0.08 -0.04 2.99 3.18 1umyA1 LYS 98 HE3 0.01 0.01 0.03 -0.04 2.99 3.01 1umyA1 VAL 99 H 0.07 0.32 -0.33 -0.55 8.24 7.75 1umyA1 VAL 99 HA 0.06 0.02 0.26 -0.75 4.13 3.72 1umyA1 VAL 99 HB 0.17 0.16 0.13 -0.04 2.12 2.54 1umyA1 VAL 99 HG13 -0.00 -0.04 -0.23 -0.04 0.97 0.66 1umyA1 VAL 99 HG23 0.07 0.05 -0.01 -0.04 0.95 1.02 1umyA1 ASN 100 H 0.11 0.55 -0.05 -0.55 8.53 8.60 1umyA1 ASN 100 HA 0.10 -0.03 0.31 -0.75 4.76 4.39 1umyA1 ASN 100 HB2 0.01 0.12 0.20 -0.04 2.88 3.17 1umyA1 ASN 100 HB3 -0.03 0.01 0.01 -0.04 2.79 2.74 1umyA1 ASN 100 HD21 -0.16 -0.00 -0.05 -0.04 7.03 6.78 1umyA1 ASN 100 HD22 -0.07 -0.00 0.01 -0.04 7.74 7.64 1umyA1 GLU 101 H 0.04 0.52 -0.34 -0.55 8.60 8.27 1umyA1 GLU 101 HA 0.03 0.02 0.44 -0.75 4.29 4.04 1umyA1 GLU 101 HB2 0.03 0.06 0.13 -0.04 2.09 2.27 1umyA1 GLU 101 HB3 0.02 -0.01 0.02 -0.04 1.99 1.99 1umyA1 GLU 101 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.25 1umyA1 GLU 101 HG3 0.01 0.48 0.12 -0.04 2.34 2.91 1umyA1 ALA 102 H 0.06 0.80 0.02 -0.55 8.40 8.73 1umyA1 ALA 102 HA 0.06 -0.01 0.39 -0.75 4.34 4.03 1umyA1 ALA 102 HB3 0.07 0.02 0.04 -0.04 1.41 1.50 1umyA1 ALA 103 H 0.10 0.59 -0.32 -0.55 8.40 8.23 1umyA1 ALA 103 HA 0.20 0.00 0.44 -0.75 4.34 4.22 1umyA1 ALA 103 HB3 0.18 -0.01 -0.01 -0.04 1.41 1.53 1umyA1 CYS 104 H 0.10 0.62 0.02 -0.55 8.50 8.70 1umyA1 CYS 104 HA 0.08 -0.07 0.39 -0.75 4.58 4.23 1umyA1 CYS 104 HB2 0.07 0.13 0.15 -0.04 2.97 3.28 1umyA1 CYS 104 HB3 0.09 0.07 0.02 -0.04 2.97 3.10 1umyA1 ASP 105 H 0.06 0.52 -0.34 -0.55 8.40 8.10 1umyA1 ASP 105 HA 0.03 0.05 0.40 -0.75 4.63 4.36 1umyA1 ASP 105 HB2 0.05 0.16 0.17 -0.04 2.71 3.06 1umyA1 ASP 105 HB3 0.04 -0.05 -0.01 -0.04 2.70 2.64 1umyA1 ILE 106 H 0.08 0.56 -0.01 -0.55 8.25 8.34 1umyA1 ILE 106 HA 0.07 -0.01 0.37 -0.75 4.18 3.86 1umyA1 ILE 106 HB 0.19 0.07 0.16 -0.04 1.89 2.27 1umyA1 ILE 106 HG12 0.10 -0.08 0.08 -0.04 1.49 1.55 1umyA1 ILE 106 HG13 0.11 0.50 0.25 -0.04 1.21 2.03 1umyA1 ILE 106 HG23 0.21 -0.04 -0.12 -0.04 0.93 0.94 1umyA1 ILE 106 HD13 0.16 -0.00 0.07 -0.04 0.88 1.06 1umyA1 ALA 107 H 0.03 0.64 -0.23 -0.55 8.40 8.28 1umyA1 ALA 107 HA -0.47 -0.05 0.33 -0.75 4.34 3.39 1umyA1 ALA 107 HB3 -0.13 0.04 0.03 -0.04 1.41 1.31 1umyA1 ARG 108 H -0.02 0.75 0.01 -0.55 8.46 8.64 1umyA1 ARG 108 HA -0.03 -0.02 0.36 -0.75 4.34 3.89 1umyA1 ARG 108 HB2 -0.00 0.02 0.10 -0.04 1.90 1.98 1umyA1 ARG 108 HB3 0.01 0.08 0.20 -0.04 1.80 2.04 1umyA1 ARG 108 HG2 0.01 -0.01 -0.05 -0.04 1.67 1.57 1umyA1 ARG 108 HG3 0.01 -0.01 -0.30 -0.04 1.67 1.32 1umyA1 ARG 108 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 1umyA1 ARG 108 HD3 -0.01 -0.07 0.10 -0.04 3.22 3.20 1umyA1 GLN 109 H 0.00 0.68 -0.17 -0.55 8.47 8.44 1umyA1 GLN 109 HA 0.01 0.01 0.40 -0.75 4.36 4.03 1umyA1 GLN 109 HB2 0.02 -0.05 0.07 -0.04 2.15 2.15 1umyA1 GLN 109 HB3 0.03 0.11 0.18 -0.04 2.02 2.29 1umyA1 GLN 109 HG2 0.03 0.03 -0.38 -0.04 2.40 2.04 1umyA1 GLN 109 HG3 0.02 -0.03 -0.07 -0.04 2.39 2.28 1umyA1 GLN 109 HE21 0.03 -0.05 -0.04 -0.04 6.97 6.86 1umyA1 GLN 109 HE22 0.02 0.02 -0.05 -0.04 7.69 7.64 1umyA1 VAL 110 H -0.01 0.54 -0.09 -0.55 8.24 8.13 1umyA1 VAL 110 HA 0.03 0.01 0.42 -0.75 4.13 3.83 1umyA1 VAL 110 HB -0.03 0.10 0.09 -0.04 2.12 2.23 1umyA1 VAL 110 HG13 0.09 -0.04 -0.37 -0.04 0.97 0.61 1umyA1 VAL 110 HG23 0.10 -0.00 0.01 -0.04 0.95 1.02 1umyA1 ALA 111 H -0.05 0.72 -0.08 -0.55 8.40 8.44 1umyA1 ALA 111 HA -0.01 -0.05 0.18 -0.75 4.34 3.71 1umyA1 ALA 111 HB3 -0.04 0.02 -0.16 -0.04 1.41 1.19 1umyA1 ASP 112 H -0.01 0.53 -0.32 -0.55 8.40 8.06 1umyA1 ASP 112 HA 0.00 0.08 0.45 -0.75 4.63 4.40 1umyA1 ASP 112 HB2 0.00 0.15 0.17 -0.04 2.71 2.99 1umyA1 ASP 112 HB3 0.00 -0.10 0.02 -0.04 2.70 2.58 1umyA1 GLU 113 H 0.01 0.32 -0.33 -0.55 8.60 8.05 1umyA1 GLU 113 HA 0.01 -0.02 0.44 -0.75 4.29 3.96 1umyA1 GLU 113 HB2 0.02 0.17 0.13 -0.04 2.09 2.37 1umyA1 GLU 113 HB3 0.02 -0.12 0.10 -0.04 1.99 1.95 1umyA1 GLU 113 HG2 0.01 -0.08 0.04 -0.04 2.34 2.27 1umyA1 GLU 113 HG3 0.02 0.22 0.08 -0.04 2.34 2.61 1umyA1 GLY 114 H 0.01 0.49 -0.49 -0.55 8.43 7.89 1umyA1 GLY 114 HA2 0.00 0.10 0.73 -0.51 4.01 4.33 1umyA1 GLY 114 HA3 0.02 -0.06 0.23 -0.51 4.01 3.69 1umyA1 ASP 115 H -0.00 0.12 0.06 -0.55 8.40 8.03 1umyA1 ASP 115 HA -0.02 0.14 0.65 -0.75 4.63 4.64 1umyA1 ASP 115 HB2 -0.06 -0.04 0.12 -0.04 2.71 2.69 1umyA1 ASP 115 HB3 -0.02 0.01 0.22 -0.04 2.70 2.86 1umyA1 ALA 116 H 0.00 0.61 -0.03 -0.55 8.40 8.43 1umyA1 ALA 116 HA 0.01 0.18 0.87 -0.75 4.34 4.65 1umyA1 ALA 116 HB3 0.02 0.01 -0.27 -0.04 1.41 1.13 1umyA1 LEU 117 H 0.05 0.65 0.35 -0.55 8.37 8.86 1umyA1 LEU 117 HA 0.03 0.23 0.91 -0.75 4.35 4.77 1umyA1 LEU 117 HB2 0.24 -0.03 0.03 -0.04 1.64 1.83 1umyA1 LEU 117 HB3 0.20 -0.05 0.11 -0.04 1.64 1.85 1umyA1 LEU 117 HG 0.06 0.07 -0.02 -0.04 1.64 1.71 1umyA1 LEU 117 HD13 0.01 0.07 -0.34 -0.04 0.93 0.63 1umyA1 LEU 117 HD23 0.06 -0.03 -0.06 -0.04 0.89 0.82 1umyA1 VAL 118 H -0.01 0.16 0.27 -0.55 8.24 8.11 1umyA1 VAL 118 HA -0.11 0.24 0.92 -0.75 4.13 4.43 1umyA1 VAL 118 HB -0.06 -0.05 0.21 -0.04 2.12 2.17 1umyA1 VAL 118 HG13 -0.10 0.02 -0.04 -0.04 0.97 0.80 1umyA1 VAL 118 HG23 -0.06 0.03 -0.12 -0.04 0.95 0.76 1umyA1 ALA 119 H -0.25 0.50 0.26 -0.55 8.40 8.35 1umyA1 ALA 119 HA -0.69 0.32 0.98 -0.75 4.34 4.19 1umyA1 ALA 119 HB3 -0.96 -0.01 -0.21 -0.04 1.41 0.19 1umyA1 GLY 120 H -0.60 0.54 0.32 -0.55 8.43 8.14 1umyA1 GLY 120 HA2 -0.78 0.02 0.87 -0.51 4.01 3.61 1umyA1 GLY 120 HA3 -1.95 0.08 0.36 -0.51 4.01 1.99 1umyA1 GLY 121 H -0.23 0.15 0.22 -0.55 8.43 8.02 1umyA1 GLY 121 HA2 -0.15 0.35 1.18 -0.51 4.01 4.88 1umyA1 GLY 121 HA3 -0.06 -0.02 0.29 -0.51 4.01 3.71 1umyA1 VAL 122 H 0.01 0.56 0.40 -0.55 8.24 8.66 1umyA1 VAL 122 HA 0.08 0.11 0.71 -0.75 4.13 4.27 1umyA1 VAL 122 HB -0.06 -0.03 0.03 -0.04 2.12 2.02 1umyA1 VAL 122 HG13 0.15 0.01 -0.25 -0.04 0.97 0.84 1umyA1 VAL 122 HG23 -0.17 0.01 -0.08 -0.04 0.95 0.67 1umyA1 SER 123 H -0.01 0.19 0.13 -0.55 8.46 8.23 1umyA1 SER 123 HA -0.63 0.23 0.78 -0.75 4.49 4.12 1umyA1 SER 123 HB2 -0.26 -0.08 0.22 -0.04 3.95 3.79 1umyA1 SER 123 HB3 0.01 0.06 -0.16 -0.04 3.93 3.79 1umyA1 GLN 124 H -0.75 0.36 0.16 -0.55 8.47 7.69 1umyA1 GLN 124 HA -0.24 -0.10 0.37 -0.75 4.36 3.64 1umyA1 GLN 124 HB2 -0.17 0.06 0.16 -0.04 2.15 2.17 1umyA1 GLN 124 HB3 -0.02 0.00 -0.04 -0.04 2.02 1.92 1umyA1 GLN 124 HG2 -0.02 -0.13 0.17 -0.04 2.40 2.39 1umyA1 GLN 124 HG3 -0.40 0.08 0.39 -0.04 2.39 2.41 1umyA1 GLN 124 HE21 -0.01 0.00 0.00 -0.04 6.97 6.93 1umyA1 GLN 124 HE22 0.03 0.04 -0.00 -0.04 7.69 7.72 1umyA1 THR 125 H 0.11 0.02 0.21 -0.55 8.28 8.08 1umyA1 THR 125 HA 0.10 0.43 1.22 -0.75 4.39 5.39 1umyA1 THR 125 HB 0.09 0.19 0.02 -0.04 4.32 4.58 1umyA1 THR 125 HG23 0.12 -0.09 0.05 -0.04 1.22 1.25 1umyA1 PRO 126 HA 0.10 0.09 0.45 -0.51 4.44 4.57 1umyA1 PRO 126 HB2 0.09 0.01 0.09 -0.04 2.28 2.42 1umyA1 PRO 126 HB3 0.07 0.08 0.06 -0.04 2.02 2.20 1umyA1 PRO 126 HG2 0.09 0.09 0.08 -0.04 2.03 2.25 1umyA1 PRO 126 HG3 0.09 0.07 0.05 -0.04 2.03 2.20 1umyA1 PRO 126 HD2 0.18 0.11 0.23 -0.04 3.68 4.16 1umyA1 PRO 126 HD3 0.12 0.25 0.19 -0.04 3.65 4.17 1umyA1 SER 127 H 0.12 0.16 -0.17 -0.55 8.46 8.03 1umyA1 SER 127 HA 0.07 0.15 0.24 -0.75 4.49 4.18 1umyA1 SER 127 HB2 0.07 0.01 -0.11 -0.04 3.95 3.87 1umyA1 SER 127 HB3 0.07 0.10 0.03 -0.04 3.93 4.09 1umyA1 TYR 128 H 0.22 0.11 -0.32 -0.55 8.29 7.75 1umyA1 TYR 128 HA 0.12 -0.05 0.28 -0.75 4.56 4.15 1umyA1 TYR 128 HB2 0.12 -0.04 0.11 -0.04 3.06 3.21 1umyA1 TYR 128 HB3 0.05 0.08 0.16 -0.04 2.98 3.23 1umyA1 TYR 128 HD2 0.06 0.02 -0.05 -0.04 7.15 7.14 1umyA1 TYR 128 HE2 -1.02 0.03 -0.07 -0.04 6.85 5.74 1umyA1 LEU 129 H 0.18 0.26 -0.14 -0.55 8.37 8.12 1umyA1 LEU 129 HA -0.06 -0.03 0.35 -0.75 4.35 3.85 1umyA1 LEU 129 HB2 0.10 0.13 0.16 -0.04 1.64 2.00 1umyA1 LEU 129 HB3 0.06 0.02 0.02 -0.04 1.64 1.70 1umyA1 LEU 129 HG 0.11 0.02 0.07 -0.04 1.64 1.80 1umyA1 LEU 129 HD13 0.23 -0.02 0.01 -0.04 0.93 1.10 1umyA1 LEU 129 HD23 0.13 0.00 0.01 -0.04 0.89 0.99 1umyA1 SER 130 H 0.03 0.29 -0.67 -0.55 8.46 7.56 1umyA1 SER 130 HA 0.00 0.11 0.77 -0.75 4.49 4.63 1umyA1 SER 130 HB2 0.01 -0.02 0.10 -0.04 3.95 4.01 1umyA1 SER 130 HB3 0.03 -0.03 -0.03 -0.04 3.93 3.85 1umyA1 CYS 131 H -0.08 0.19 -0.64 -0.55 8.50 7.42 1umyA1 CYS 131 HA -0.13 -0.04 0.39 -0.75 4.58 4.04 1umyA1 CYS 131 HB2 -0.03 0.03 0.05 -0.04 2.97 2.98 1umyA1 CYS 131 HB3 -0.04 -0.08 0.14 -0.04 2.97 2.95 1umyA1 LYS 132 H 0.01 0.16 -0.15 -0.55 8.42 7.89 1umyA1 LYS 132 HA 0.01 0.28 0.89 -0.75 4.32 4.74 1umyA1 LYS 132 HB2 0.05 -0.09 -0.17 -0.04 1.87 1.61 1umyA1 LYS 132 HB3 0.02 -0.12 0.11 -0.04 1.79 1.75 1umyA1 LYS 132 HG2 0.02 0.45 0.01 -0.04 1.46 1.89 1umyA1 LYS 132 HG3 0.03 -0.18 0.01 -0.04 1.46 1.29 1umyA1 LYS 132 HD2 0.01 -0.10 0.07 -0.04 1.69 1.63 1umyA1 LYS 132 HD3 0.01 0.06 0.11 -0.04 1.68 1.81 1umyA1 LYS 132 HE2 0.01 -0.03 0.02 -0.04 2.99 2.94 1umyA1 LYS 132 HE3 0.01 0.13 0.02 -0.04 2.99 3.11 1umyA1 SER 133 H 0.07 0.09 -0.20 -0.55 8.46 7.87 1umyA1 SER 133 HA 0.03 0.01 0.40 -0.75 4.49 4.17 1umyA1 SER 133 HB2 -0.04 0.00 0.04 -0.04 3.95 3.91 1umyA1 SER 133 HB3 -0.01 0.12 -0.36 -0.04 3.93 3.63 1umyA1 GLU 134 H -0.24 0.21 0.11 -0.55 8.60 8.13 1umyA1 GLU 134 HA -1.40 -0.00 0.20 -0.75 4.29 2.34 1umyA1 GLU 134 HB2 -1.51 0.01 0.11 -0.04 2.09 0.66 1umyA1 GLU 134 HB3 -0.53 0.02 0.06 -0.04 1.99 1.50 1umyA1 GLU 134 HG2 -0.76 0.04 -0.24 -0.04 2.34 1.33 1umyA1 GLU 134 HG3 -2.32 -0.00 0.04 -0.04 2.34 0.02 1umyA1 THR 135 H -0.22 0.02 -0.52 -0.55 8.28 7.01 1umyA1 THR 135 HA -0.18 0.14 0.50 -0.75 4.39 4.09 1umyA1 THR 135 HB -0.10 -0.04 0.11 -0.04 4.32 4.25 1umyA1 THR 135 HG23 -0.08 0.02 -0.08 -0.04 1.22 1.04 1umyA1 GLU 136 H -0.10 0.20 0.11 -0.55 8.60 8.26 1umyA1 GLU 136 HA -0.06 0.04 0.39 -0.75 4.29 3.91 1umyA1 GLU 136 HB2 -0.03 0.18 0.21 -0.04 2.09 2.41 1umyA1 GLU 136 HB3 -0.02 -0.06 0.07 -0.04 1.99 1.93 1umyA1 GLU 136 HG2 -0.04 -0.08 0.10 -0.04 2.34 2.29 1umyA1 GLU 136 HG3 -0.04 -0.00 0.23 -0.04 2.34 2.49 1umyA1 VAL 137 H -0.08 0.46 -0.22 -0.55 8.24 7.86 1umyA1 VAL 137 HA -0.12 -0.01 0.29 -0.75 4.13 3.53 1umyA1 VAL 137 HB 0.12 -0.07 -0.16 -0.04 2.12 1.97 1umyA1 VAL 137 HG13 0.02 0.17 -0.33 -0.04 0.97 0.78 1umyA1 VAL 137 HG23 -0.05 -0.01 -0.24 -0.04 0.95 0.61 1umyA1 LYS 138 H -0.23 0.37 -0.44 -0.55 8.42 7.56 1umyA1 LYS 138 HA -0.24 -0.06 0.33 -0.75 4.32 3.60 1umyA1 LYS 138 HB2 -0.24 0.12 0.20 -0.04 1.87 1.91 1umyA1 LYS 138 HB3 -0.11 0.13 0.16 -0.04 1.79 1.93 1umyA1 LYS 138 HG2 0.18 -0.00 -0.07 -0.04 1.46 1.53 1umyA1 LYS 138 HG3 0.10 -0.06 0.07 -0.04 1.46 1.52 1umyA1 LYS 138 HD2 -0.08 -0.02 -0.01 -0.04 1.69 1.55 1umyA1 LYS 138 HD3 0.07 0.04 -0.02 -0.04 1.68 1.72 1umyA1 LYS 138 HE2 0.06 0.03 0.04 -0.04 2.99 3.08 1umyA1 LYS 138 HE3 -0.42 0.01 0.05 -0.04 2.99 2.59 1umyA1 LYS 139 H -0.10 0.49 -0.39 -0.55 8.42 7.87 1umyA1 LYS 139 HA 0.08 0.04 0.41 -0.75 4.32 4.09 1umyA1 LYS 139 HB2 -0.04 0.20 0.18 -0.04 1.87 2.17 1umyA1 LYS 139 HB3 -0.01 -0.08 0.04 -0.04 1.79 1.70 1umyA1 LYS 139 HG2 -0.03 -0.04 0.03 -0.04 1.46 1.38 1umyA1 LYS 139 HG3 -0.05 0.26 0.07 -0.04 1.46 1.69 1umyA1 LYS 139 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 1umyA1 LYS 139 HD3 -0.03 -0.02 0.00 -0.04 1.68 1.60 1umyA1 LYS 139 HE2 -0.04 -0.06 -0.11 -0.04 2.99 2.73 1umyA1 LYS 139 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.87 1umyA1 ILE 140 H -0.18 0.40 -0.17 -0.55 8.25 7.75 1umyA1 ILE 140 HA -0.15 0.03 0.43 -0.75 4.18 3.74 1umyA1 ILE 140 HB -0.49 0.19 0.22 -0.04 1.89 1.77 1umyA1 ILE 140 HG12 -0.02 0.02 0.06 -0.04 1.49 1.52 1umyA1 ILE 140 HG13 -0.10 0.10 0.11 -0.04 1.21 1.28 1umyA1 ILE 140 HG23 -0.76 -0.02 -0.12 -0.04 0.93 -0.01 1umyA1 ILE 140 HD13 -0.02 -0.04 0.03 -0.04 0.88 0.81 1umyA1 PHE 141 H -0.37 0.29 -0.08 -0.55 8.34 7.63 1umyA1 PHE 141 HA -0.08 -0.03 0.32 -0.75 4.62 4.08 1umyA1 PHE 141 HB2 -0.11 0.23 0.07 -0.04 3.15 3.30 1umyA1 PHE 141 HB3 -0.08 0.02 -0.01 -0.04 3.06 2.95 1umyA1 PHE 141 HD2 -0.00 0.04 -0.10 -0.04 7.28 7.17 1umyA1 PHE 141 HE2 0.14 0.05 -0.13 -0.04 7.38 7.40 1umyA1 PHE 141 HZ 0.28 -0.13 -0.18 -0.04 7.32 7.25 1umyA1 HIS 142 H 0.12 0.35 -0.55 -0.55 8.41 7.77 1umyA1 HIS 142 HA 0.07 0.07 0.54 -0.75 4.63 4.56 1umyA1 HIS 142 HB2 0.00 0.11 0.18 -0.04 3.26 3.52 1umyA1 HIS 142 HB3 0.01 -0.05 -0.01 -0.04 3.20 3.10 1umyA1 HIS 142 HD2 0.01 0.05 -0.10 -0.04 6.97 6.87 1umyA1 HIS 142 HE1 0.03 0.07 0.06 -0.04 7.75 7.86 1umyA1 GLN 143 H 0.05 0.62 0.11 -0.55 8.47 8.71 1umyA1 GLN 143 HA 0.02 0.00 0.48 -0.75 4.36 4.11 1umyA1 GLN 143 HB2 0.03 0.00 0.16 -0.04 2.15 2.29 1umyA1 GLN 143 HB3 -0.02 0.13 0.29 -0.04 2.02 2.38 1umyA1 GLN 143 HG2 0.01 -0.05 -0.19 -0.04 2.40 2.13 1umyA1 GLN 143 HG3 0.02 -0.04 0.08 -0.04 2.39 2.40 1umyA1 GLN 143 HE21 0.11 0.17 0.01 -0.04 6.97 7.21 1umyA1 GLN 143 HE22 0.05 -0.11 -0.00 -0.04 7.69 7.58 1umyA1 GLN 144 H -0.03 0.47 -0.19 -0.55 8.47 8.18 1umyA1 GLN 144 HA -0.21 0.01 0.52 -0.75 4.36 3.92 1umyA1 GLN 144 HB2 0.02 0.10 0.01 -0.04 2.15 2.25 1umyA1 GLN 144 HB3 -0.17 -0.02 0.05 -0.04 2.02 1.85 1umyA1 GLN 144 HG2 -0.12 -0.06 0.04 -0.04 2.40 2.22 1umyA1 GLN 144 HG3 -0.14 0.24 0.02 -0.04 2.39 2.47 1umyA1 GLN 144 HE21 0.02 -0.11 -0.03 -0.04 6.97 6.81 1umyA1 GLN 144 HE22 -0.01 0.13 -0.01 -0.04 7.69 7.77 1umyA1 LEU 145 H 0.03 0.43 -0.19 -0.55 8.37 8.10 1umyA1 LEU 145 HA 0.25 -0.02 0.33 -0.75 4.35 4.16 1umyA1 LEU 145 HB2 0.05 0.08 0.12 -0.04 1.64 1.85 1umyA1 LEU 145 HB3 0.10 0.09 0.22 -0.04 1.64 2.01 1umyA1 LEU 145 HG 0.11 -0.02 -0.26 -0.04 1.64 1.43 1umyA1 LEU 145 HD13 0.11 -0.03 0.01 -0.04 0.93 0.98 1umyA1 LEU 145 HD23 0.10 0.00 -0.04 -0.04 0.89 0.92 1umyA1 GLU 146 H 0.01 0.51 -0.35 -0.55 8.60 8.23 1umyA1 GLU 146 HA 0.03 0.04 0.33 -0.75 4.29 3.93 1umyA1 GLU 146 HB2 0.01 0.05 0.13 -0.04 2.09 2.24 1umyA1 GLU 146 HB3 -0.03 0.17 0.15 -0.04 1.99 2.24 1umyA1 GLU 146 HG2 -0.02 -0.03 -0.28 -0.04 2.34 1.96 1umyA1 GLU 146 HG3 0.00 -0.02 -0.03 -0.04 2.34 2.25 1umyA1 VAL 147 H -0.15 0.26 -0.13 -0.55 8.24 7.67 1umyA1 VAL 147 HA -0.06 -0.00 0.37 -0.75 4.13 3.68 1umyA1 VAL 147 HB -0.45 0.14 0.15 -0.04 2.12 1.92 1umyA1 VAL 147 HG13 -0.12 -0.02 -0.19 -0.04 0.97 0.60 1umyA1 VAL 147 HG23 -0.11 -0.00 0.08 -0.04 0.95 0.87 1umyA1 PHE 148 H -0.32 0.40 -0.20 -0.55 8.34 7.67 1umyA1 PHE 148 HA -0.01 -0.03 0.32 -0.75 4.62 4.15 1umyA1 PHE 148 HB2 -0.01 0.18 0.10 -0.04 3.15 3.38 1umyA1 PHE 148 HB3 -0.03 -0.03 0.00 -0.04 3.06 2.96 1umyA1 PHE 148 HD2 -0.02 0.03 -0.11 -0.04 7.28 7.14 1umyA1 PHE 148 HE2 -0.01 -0.00 -0.10 -0.04 7.38 7.22 1umyA1 PHE 148 HZ 0.00 0.03 0.09 -0.04 7.32 7.41 1umyA1 MET 149 H 0.10 0.57 -0.25 -0.55 8.47 8.34 1umyA1 MET 149 HA 0.08 0.04 0.47 -0.75 4.52 4.35 1umyA1 MET 149 HB2 0.05 0.14 0.23 -0.04 2.15 2.52 1umyA1 MET 149 HB3 0.05 -0.06 0.02 -0.04 2.03 1.99 1umyA1 MET 149 HG2 0.09 0.21 -0.09 -0.04 2.63 2.81 1umyA1 MET 149 HG3 0.06 -0.09 -0.06 -0.04 2.56 2.44 1umyA1 MET 149 HE3 0.04 0.01 0.05 -0.04 2.10 2.16 1umyA1 LYS 150 H 0.03 0.59 0.06 -0.55 8.42 8.55 1umyA1 LYS 150 HA 0.03 0.00 0.38 -0.75 4.32 3.97 1umyA1 LYS 150 HB2 0.01 0.04 0.07 -0.04 1.87 1.96 1umyA1 LYS 150 HB3 0.01 -0.08 0.09 -0.04 1.79 1.77 1umyA1 LYS 150 HG2 0.01 0.50 0.02 -0.04 1.46 1.95 1umyA1 LYS 150 HG3 -0.00 -0.13 -0.06 -0.04 1.46 1.23 1umyA1 LYS 150 HD2 0.01 -0.04 0.01 -0.04 1.69 1.63 1umyA1 LYS 150 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 1umyA1 LYS 150 HE2 0.01 0.03 -0.00 -0.04 2.99 2.99 1umyA1 LYS 150 HE3 0.00 -0.07 -0.04 -0.04 2.99 2.85 1umyA1 LYS 151 H 0.07 0.42 -0.46 -0.55 8.42 7.89 1umyA1 LYS 151 HA 0.04 0.14 0.81 -0.75 4.32 4.55 1umyA1 LYS 151 HB2 0.09 -0.04 0.09 -0.04 1.87 1.97 1umyA1 LYS 151 HB3 0.05 -0.04 0.05 -0.04 1.79 1.81 1umyA1 LYS 151 HG2 0.03 0.17 -0.07 -0.04 1.46 1.56 1umyA1 LYS 151 HG3 0.05 -0.11 -0.04 -0.04 1.46 1.32 1umyA1 LYS 151 HD2 0.03 0.19 -0.22 -0.04 1.69 1.65 1umyA1 LYS 151 HD3 0.02 -0.07 -0.14 -0.04 1.68 1.46 1umyA1 LYS 151 HE2 0.04 -0.02 -0.05 -0.04 2.99 2.92 1umyA1 LYS 151 HE3 0.03 0.02 -0.04 -0.04 2.99 2.96 1umyA1 ASN 152 H 0.04 0.25 -0.41 -0.55 8.53 7.86 1umyA1 ASN 152 HA 0.04 0.13 0.35 -0.75 4.76 4.53 1umyA1 ASN 152 HB2 0.02 -0.06 0.01 -0.04 2.88 2.80 1umyA1 ASN 152 HB3 0.02 0.00 0.10 -0.04 2.79 2.88 1umyA1 ASN 152 HD21 0.02 -0.05 0.04 -0.04 7.03 7.00 1umyA1 ASN 152 HD22 0.02 -0.00 0.04 -0.04 7.74 7.76 1umyA1 VAL 153 H 0.05 0.33 -0.05 -0.55 8.24 8.02 1umyA1 VAL 153 HA -0.03 -0.01 0.57 -0.75 4.13 3.91 1umyA1 VAL 153 HB -0.18 -0.14 -0.01 -0.04 2.12 1.74 1umyA1 VAL 153 HG13 0.10 0.05 0.05 -0.04 0.97 1.13 1umyA1 VAL 153 HG23 -0.07 0.00 -0.14 -0.04 0.95 0.70 1umyA1 ASP 154 H -0.04 0.15 0.32 -0.55 8.40 8.28 1umyA1 ASP 154 HA 0.06 0.11 0.45 -0.75 4.63 4.50 1umyA1 ASP 154 HB2 0.14 0.14 0.28 -0.04 2.71 3.23 1umyA1 ASP 154 HB3 0.20 -0.11 0.11 -0.04 2.70 2.86 1umyA1 PHE 155 H -0.20 0.27 0.11 -0.55 8.34 7.97 1umyA1 PHE 155 HA -0.04 0.16 0.45 -0.75 4.62 4.43 1umyA1 PHE 155 HB2 -0.04 0.09 0.12 -0.04 3.15 3.28 1umyA1 PHE 155 HB3 -0.03 0.07 -0.09 -0.04 3.06 2.97 1umyA1 PHE 155 HD2 -0.04 0.09 -0.26 -0.04 7.28 7.03 1umyA1 PHE 155 HE2 0.00 -0.00 -0.26 -0.04 7.38 7.07 1umyA1 PHE 155 HZ 0.17 -0.03 -0.25 -0.04 7.32 7.17 1umyA1 LEU 156 H 0.13 0.72 0.25 -0.55 8.37 8.92 1umyA1 LEU 156 HA -0.31 0.19 1.11 -0.75 4.35 4.58 1umyA1 LEU 156 HB2 -0.03 0.05 0.03 -0.04 1.64 1.65 1umyA1 LEU 156 HB3 -0.12 -0.05 0.01 -0.04 1.64 1.44 1umyA1 LEU 156 HG -0.06 -0.03 -0.30 -0.04 1.64 1.21 1umyA1 LEU 156 HD13 0.00 0.01 -0.09 -0.04 0.93 0.82 1umyA1 LEU 156 HD23 -0.18 -0.01 -0.07 -0.04 0.89 0.59 1umyA1 ILE 157 H -0.21 0.63 0.33 -0.55 8.25 8.45 1umyA1 ILE 157 HA -0.04 0.29 1.05 -0.75 4.18 4.72 1umyA1 ILE 157 HB -0.13 -0.05 -0.06 -0.04 1.89 1.62 1umyA1 ILE 157 HG12 0.11 0.08 -0.18 -0.04 1.49 1.46 1umyA1 ILE 157 HG13 -0.18 -0.02 -0.59 -0.04 1.21 0.38 1umyA1 ILE 157 HG23 -0.06 -0.03 -0.39 -0.04 0.93 0.41 1umyA1 ILE 157 HD13 0.06 -0.02 -0.24 -0.04 0.88 0.64 1umyA1 ALA 158 H -0.07 0.81 0.32 -0.55 8.40 8.91 1umyA1 ALA 158 HA 0.07 0.19 0.89 -0.75 4.34 4.74 1umyA1 ALA 158 HB3 -0.27 -0.02 0.07 -0.04 1.41 1.15 1umyA1 GLU 159 H 0.21 0.52 0.24 -0.55 8.60 9.03 1umyA1 GLU 159 HA 0.08 0.24 0.79 -0.75 4.29 4.65 1umyA1 GLU 159 HB2 -0.18 -0.12 -0.05 -0.04 2.09 1.70 1umyA1 GLU 159 HB3 -0.05 0.05 -0.25 -0.04 1.99 1.71 1umyA1 GLU 159 HG2 0.12 0.11 -0.09 -0.04 2.34 2.44 1umyA1 GLU 159 HG3 0.40 -0.04 -0.37 -0.04 2.34 2.29 1umyA1 TYR 160 H -0.14 0.13 -0.02 -0.55 8.29 7.71 1umyA1 TYR 160 HA -0.15 0.04 0.29 -0.75 4.56 3.99 1umyA1 TYR 160 HB2 -0.24 0.32 -0.04 -0.04 3.06 3.06 1umyA1 TYR 160 HB3 -0.23 -0.06 0.30 -0.04 2.98 2.95 1umyA1 TYR 160 HD2 -0.09 0.02 -0.16 -0.04 7.15 6.87 1umyA1 TYR 160 HE2 -0.03 -0.00 -0.07 -0.04 6.85 6.71 1umyA1 PHE 161 H 0.16 0.16 0.05 -0.55 8.34 8.15 1umyA1 PHE 161 HA -0.05 0.18 1.10 -0.75 4.62 5.10 1umyA1 PHE 161 HB2 -0.11 0.13 0.01 -0.04 3.15 3.14 1umyA1 PHE 161 HB3 -0.12 -0.15 -0.08 -0.04 3.06 2.67 1umyA1 PHE 161 HD2 -0.10 -0.08 -0.29 -0.04 7.28 6.76 1umyA1 PHE 161 HE2 -0.04 0.03 -0.17 -0.04 7.38 7.15 1umyA1 PHE 161 HZ -0.39 0.06 -0.27 -0.04 7.32 6.68 1umyA1 GLU 162 H -0.03 0.17 0.18 -0.55 8.60 8.38 1umyA1 GLU 162 HA -0.13 0.33 0.88 -0.75 4.29 4.61 1umyA1 GLU 162 HB2 -0.31 0.01 0.11 -0.04 2.09 1.87 1umyA1 GLU 162 HB3 -0.28 -0.05 0.23 -0.04 1.99 1.85 1umyA1 GLU 162 HG2 -0.15 0.30 0.02 -0.04 2.34 2.47 1umyA1 GLU 162 HG3 -0.14 -0.02 -0.09 -0.04 2.34 2.05 1umyA1 HIS 163 H 0.02 0.11 -0.10 -0.55 8.41 7.89 1umyA1 HIS 163 HA -0.18 0.17 0.93 -0.75 4.63 4.79 1umyA1 HIS 163 HB2 -0.38 -0.09 0.14 -0.04 3.26 2.89 1umyA1 HIS 163 HB3 -0.35 0.04 0.00 -0.04 3.20 2.84 1umyA1 HIS 163 HD2 -0.84 0.05 -0.15 -0.04 6.97 5.99 1umyA1 HIS 163 HE1 0.13 0.07 -0.02 -0.04 7.75 7.89 1umyA1 VAL 164 H -0.09 0.23 -0.00 -0.55 8.24 7.83 1umyA1 VAL 164 HA -0.16 0.10 0.25 -0.75 4.13 3.56 1umyA1 VAL 164 HB -0.11 0.13 -0.15 -0.04 2.12 1.94 1umyA1 VAL 164 HG13 -0.10 0.03 -0.05 -0.04 0.97 0.82 1umyA1 VAL 164 HG23 -0.06 -0.03 0.02 -0.04 0.95 0.85 1umyA1 GLU 165 H -0.14 0.05 -0.26 -0.55 8.60 7.71 1umyA1 GLU 165 HA -0.28 0.13 0.26 -0.75 4.29 3.65 1umyA1 GLU 165 HB2 -0.20 -0.14 -0.02 -0.04 2.09 1.69 1umyA1 GLU 165 HB3 -0.36 0.08 -0.06 -0.04 1.99 1.61 1umyA1 GLU 165 HG2 0.26 0.06 -0.01 -0.04 2.34 2.61 1umyA1 GLU 165 HG3 0.01 0.10 0.01 -0.04 2.34 2.42 1umyA1 GLU 166 H -0.52 0.09 -0.31 -0.55 8.60 7.30 1umyA1 GLU 166 HA -0.85 0.09 0.47 -0.75 4.29 3.24 1umyA1 GLU 166 HB2 -1.86 -0.03 0.06 -0.04 2.09 0.22 1umyA1 GLU 166 HB3 -0.39 -0.01 0.13 -0.04 1.99 1.68 1umyA1 GLU 166 HG2 0.43 0.06 -0.31 -0.04 2.34 2.48 1umyA1 GLU 166 HG3 0.17 0.01 -0.04 -0.04 2.34 2.44 1umyA1 ALA 167 H -0.26 0.36 0.03 -0.55 8.40 7.98 1umyA1 ALA 167 HA -1.44 -0.01 0.31 -0.75 4.34 2.46 1umyA1 ALA 167 HB3 -0.57 -0.01 -0.02 -0.04 1.41 0.78 1umyA1 VAL 168 H -0.28 0.94 -0.27 -0.55 8.24 8.09 1umyA1 VAL 168 HA -0.12 0.05 0.29 -0.75 4.13 3.60 1umyA1 VAL 168 HB -0.16 0.16 -0.01 -0.04 2.12 2.06 1umyA1 VAL 168 HG13 0.04 0.01 -0.12 -0.04 0.97 0.86 1umyA1 VAL 168 HG23 -0.12 0.01 -0.22 -0.04 0.95 0.59 1umyA1 TRP 169 H -0.02 0.32 -0.29 -0.55 7.97 7.43 1umyA1 TRP 169 HA 0.04 0.05 0.43 -0.75 4.62 4.38 1umyA1 TRP 169 HB2 0.17 0.12 0.20 -0.04 3.23 3.69 1umyA1 TRP 169 HB3 0.16 -0.06 0.00 -0.04 3.23 3.29 1umyA1 TRP 169 HD1 0.04 0.03 -0.06 -0.04 7.22 7.19 1umyA1 TRP 169 HE1 0.06 -0.00 -0.01 -0.04 10.20 10.20 1umyA1 TRP 169 HE3 0.13 0.00 -0.05 -0.04 7.59 7.63 1umyA1 TRP 169 HZ2 0.10 0.03 -0.01 -0.04 7.44 7.52 1umyA1 TRP 169 HZ3 0.33 -0.06 -0.14 -0.04 7.13 7.22 1umyA1 TRP 169 HH2 0.13 -0.05 -0.02 -0.04 7.19 7.21 1umyA1 ALA 170 H 0.09 0.41 -0.11 -0.55 8.40 8.25 1umyA1 ALA 170 HA -0.12 -0.02 0.36 -0.75 4.34 3.81 1umyA1 ALA 170 HB3 -0.60 0.01 0.03 -0.04 1.41 0.81 1umyA1 VAL 171 H -0.19 0.58 -0.06 -0.55 8.24 8.02 1umyA1 VAL 171 HA -0.11 -0.04 0.23 -0.75 4.13 3.46 1umyA1 VAL 171 HB -0.07 0.11 0.07 -0.04 2.12 2.19 1umyA1 VAL 171 HG13 -0.05 0.05 -0.37 -0.04 0.97 0.56 1umyA1 VAL 171 HG23 -0.18 0.00 -0.07 -0.04 0.95 0.66 1umyA1 GLU 172 H 0.04 0.42 -0.29 -0.55 8.60 8.22 1umyA1 GLU 172 HA 0.03 0.11 0.41 -0.75 4.29 4.09 1umyA1 GLU 172 HB2 0.14 0.08 0.23 -0.04 2.09 2.50 1umyA1 GLU 172 HB3 0.08 -0.08 -0.00 -0.04 1.99 1.94 1umyA1 GLU 172 HG2 0.06 0.00 0.07 -0.04 2.34 2.43 1umyA1 GLU 172 HG3 0.07 0.10 0.11 -0.04 2.34 2.59 1umyA1 ALA 173 H 0.07 0.65 -0.02 -0.55 8.40 8.57 1umyA1 ALA 173 HA 0.00 -0.02 0.40 -0.75 4.34 3.97 1umyA1 ALA 173 HB3 -0.09 -0.02 0.09 -0.04 1.41 1.35 1umyA1 LEU 174 H -0.06 0.72 -0.14 -0.55 8.37 8.34 1umyA1 LEU 174 HA -0.05 0.01 0.46 -0.75 4.35 4.03 1umyA1 LEU 174 HB2 -0.07 0.10 0.02 -0.04 1.64 1.65 1umyA1 LEU 174 HB3 -0.04 -0.02 -0.10 -0.04 1.64 1.44 1umyA1 LEU 174 HG -0.09 -0.08 -0.16 -0.04 1.64 1.27 1umyA1 LEU 174 HD13 0.01 -0.00 -0.07 -0.04 0.93 0.82 1umyA1 LEU 174 HD23 -0.17 -0.04 -0.15 -0.04 0.89 0.49 1umyA1 LYS 175 H -0.01 0.77 -0.03 -0.55 8.42 8.60 1umyA1 LYS 175 HA 0.01 0.02 0.33 -0.75 4.32 3.92 1umyA1 LYS 175 HB2 0.00 0.17 0.15 -0.04 1.87 2.16 1umyA1 LYS 175 HB3 0.02 0.01 0.02 -0.04 1.79 1.81 1umyA1 LYS 175 HG2 0.01 -0.01 0.03 -0.04 1.46 1.45 1umyA1 LYS 175 HG3 0.01 -0.09 0.08 -0.04 1.46 1.42 1umyA1 LYS 175 HD2 0.00 -0.04 0.05 -0.04 1.69 1.66 1umyA1 LYS 175 HD3 -0.00 0.07 0.09 -0.04 1.68 1.79 1umyA1 LYS 175 HE2 0.00 0.12 0.08 -0.04 2.99 3.15 1umyA1 LYS 175 HE3 0.01 -0.05 0.03 -0.04 2.99 2.93 1umyA1 THR 176 H 0.04 0.31 -0.71 -0.55 8.28 7.37 1umyA1 THR 176 HA 0.06 -0.03 0.32 -0.75 4.39 3.99 1umyA1 THR 176 HB 0.13 0.19 0.11 -0.04 4.32 4.70 1umyA1 THR 176 HG23 0.14 -0.04 -0.11 -0.04 1.22 1.17 1umyA1 SER 177 H 0.04 0.74 -0.31 -0.55 8.46 8.38 1umyA1 SER 177 HA 0.05 0.03 0.44 -0.75 4.49 4.26 1umyA1 SER 177 HB2 0.05 -0.03 0.06 -0.04 3.95 3.99 1umyA1 SER 177 HB3 0.05 -0.03 0.09 -0.04 3.93 4.00 1umyA1 GLY 178 H 0.03 0.69 -0.14 -0.55 8.43 8.46 1umyA1 GLY 178 HA2 0.02 0.02 0.33 -0.51 4.01 3.87 1umyA1 GLY 178 HA3 0.02 0.03 0.45 -0.51 4.01 4.00 1umyA1 LYS 179 H 0.03 -0.01 -0.40 -0.55 8.42 7.48 1umyA1 LYS 179 HA 0.03 0.18 0.78 -0.75 4.32 4.56 1umyA1 LYS 179 HB2 0.03 -0.10 -0.07 -0.04 1.87 1.69 1umyA1 LYS 179 HB3 0.06 0.07 0.05 -0.04 1.79 1.93 1umyA1 LYS 179 HG2 0.04 0.04 -0.09 -0.04 1.46 1.41 1umyA1 LYS 179 HG3 0.04 0.03 -0.20 -0.04 1.46 1.29 1umyA1 LYS 179 HD2 0.03 -0.14 -0.14 -0.04 1.69 1.40 1umyA1 LYS 179 HD3 0.03 0.16 -0.16 -0.04 1.68 1.68 1umyA1 LYS 179 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.95 1umyA1 LYS 179 HE3 0.04 -0.06 -0.02 -0.04 2.99 2.92 1umyA1 PRO 180 HA 0.02 0.08 0.51 -0.51 4.44 4.53 1umyA1 PRO 180 HB2 0.02 -0.04 0.10 -0.04 2.28 2.31 1umyA1 PRO 180 HB3 -0.04 -0.00 0.10 -0.04 2.02 2.05 1umyA1 PRO 180 HG2 -0.01 -0.11 0.17 -0.04 2.03 2.03 1umyA1 PRO 180 HG3 0.00 0.08 0.12 -0.04 2.03 2.19 1umyA1 PRO 180 HD2 0.09 0.25 0.37 -0.04 3.68 4.35 1umyA1 PRO 180 HD3 0.04 0.21 0.29 -0.04 3.65 4.15 1umyA1 ILE 181 H 0.01 0.15 0.27 -0.55 8.25 8.13 1umyA1 ILE 181 HA 0.05 0.27 1.05 -0.75 4.18 4.80 1umyA1 ILE 181 HB -0.02 0.09 0.09 -0.04 1.89 2.01 1umyA1 ILE 181 HG12 -0.01 -0.04 -0.22 -0.04 1.49 1.18 1umyA1 ILE 181 HG13 0.01 0.26 -0.31 -0.04 1.21 1.13 1umyA1 ILE 181 HG23 -0.06 -0.04 -0.31 -0.04 0.93 0.48 1umyA1 ILE 181 HD13 -0.02 -0.02 -0.25 -0.04 0.88 0.54 1umyA1 ALA 182 H 0.03 0.62 0.29 -0.55 8.40 8.80 1umyA1 ALA 182 HA -0.06 0.32 1.06 -0.75 4.34 4.90 1umyA1 ALA 182 HB3 -0.08 -0.01 -0.07 -0.04 1.41 1.20 1umyA1 ALA 183 H -0.10 0.74 0.31 -0.55 8.40 8.80 1umyA1 ALA 183 HA -0.12 0.32 1.18 -0.75 4.34 4.97 1umyA1 ALA 183 HB3 -0.16 -0.02 0.01 -0.04 1.41 1.20 1umyA1 THR 184 H -0.08 0.54 0.28 -0.55 8.28 8.47 1umyA1 THR 184 HA -0.11 0.40 0.78 -0.75 4.39 4.71 1umyA1 THR 184 HB -0.13 -0.17 -0.42 -0.04 4.32 3.56 1umyA1 THR 184 HG23 -0.17 0.02 -0.50 -0.04 1.22 0.52 1umyA1 MET 185 H -0.09 0.32 0.51 -0.55 8.47 8.66 1umyA1 MET 185 HA 0.01 -0.10 0.89 -0.75 4.52 4.57 1umyA1 MET 185 HB2 -0.08 0.03 -0.02 -0.04 2.15 2.04 1umyA1 MET 185 HB3 -0.04 0.14 0.00 -0.04 2.03 2.09 1umyA1 MET 185 HG2 -0.05 0.04 -0.24 -0.04 2.63 2.34 1umyA1 MET 185 HG3 -0.09 0.11 -0.54 -0.04 2.56 2.00 1umyA1 MET 185 HE3 -0.05 -0.06 -0.35 -0.04 2.10 1.59 1umyA1 CYS 186 H -0.07 0.28 0.11 -0.55 8.50 8.27 1umyA1 CYS 186 HA -0.02 0.30 0.96 -0.75 4.58 5.06 1umyA1 CYS 186 HB2 -0.30 -0.10 0.01 -0.04 2.97 2.54 1umyA1 CYS 186 HB3 -0.16 0.27 0.02 -0.04 2.97 3.06 1umyA1 ILE 187 H -0.14 0.46 -0.02 -0.55 8.25 7.99 1umyA1 ILE 187 HA 0.05 0.05 0.67 -0.75 4.18 4.20 1umyA1 ILE 187 HB -0.09 0.14 -0.20 -0.04 1.89 1.70 1umyA1 ILE 187 HG12 -0.12 -0.08 -0.16 -0.04 1.49 1.09 1umyA1 ILE 187 HG13 -0.19 0.15 -0.23 -0.04 1.21 0.90 1umyA1 ILE 187 HG23 -0.07 -0.04 -0.27 -0.04 0.93 0.51 1umyA1 ILE 187 HD13 -0.09 -0.03 -0.18 -0.04 0.88 0.54 1umyA1 GLY 188 H -0.13 0.11 0.05 -0.55 8.43 7.92 1umyA1 GLY 188 HA2 -1.31 0.14 0.52 -0.51 4.01 2.85 1umyA1 GLY 188 HA3 -0.48 0.06 0.35 -0.51 4.01 3.43 1umyA1 PRO 189 HA -0.11 0.08 0.48 -0.51 4.44 4.38 1umyA1 PRO 189 HB2 -0.03 0.06 0.02 -0.04 2.28 2.29 1umyA1 PRO 189 HB3 -0.05 0.08 0.05 -0.04 2.02 2.06 1umyA1 PRO 189 HG2 -0.02 0.10 0.06 -0.04 2.03 2.12 1umyA1 PRO 189 HG3 -0.09 0.02 -0.01 -0.04 2.03 1.91 1umyA1 PRO 189 HD2 -0.02 0.15 0.19 -0.04 3.68 3.96 1umyA1 PRO 189 HD3 -0.23 0.08 0.18 -0.04 3.65 3.63 1umyA1 GLU 190 H -0.03 0.06 -0.26 -0.55 8.60 7.83 1umyA1 GLU 190 HA -0.01 0.14 0.51 -0.75 4.29 4.17 1umyA1 GLU 190 HB2 0.03 -0.02 0.01 -0.04 2.09 2.06 1umyA1 GLU 190 HB3 0.02 0.03 0.16 -0.04 1.99 2.15 1umyA1 GLU 190 HG2 0.02 0.03 0.03 -0.04 2.34 2.38 1umyA1 GLU 190 HG3 0.01 -0.06 -0.01 -0.04 2.34 2.24 1umyA1 GLY 191 H -0.06 0.20 -0.57 -0.55 8.43 7.45 1umyA1 GLY 191 HA2 -0.04 0.02 0.22 -0.51 4.01 3.69 1umyA1 GLY 191 HA3 -0.01 0.13 0.10 -0.51 4.01 3.72 1umyA1 ASP 192 H -0.02 0.29 0.07 -0.55 8.40 8.20 1umyA1 ASP 192 HA -0.05 0.23 0.73 -0.75 4.63 4.79 1umyA1 ASP 192 HB2 -0.15 0.58 0.35 -0.04 2.71 3.45 1umyA1 ASP 192 HB3 -0.08 0.01 -0.01 -0.04 2.70 2.58 1umyA1 LEU 193 H -0.19 0.53 0.31 -0.55 8.37 8.47 1umyA1 LEU 193 HA 0.06 0.14 0.43 -0.75 4.35 4.23 1umyA1 LEU 193 HB2 -0.54 -0.00 0.13 -0.04 1.64 1.19 1umyA1 LEU 193 HB3 0.21 0.04 0.21 -0.04 1.64 2.06 1umyA1 LEU 193 HG 0.06 0.06 0.10 -0.04 1.64 1.81 1umyA1 LEU 193 HD13 -0.04 0.01 0.08 -0.04 0.93 0.95 1umyA1 LEU 193 HD23 -0.17 -0.02 0.05 -0.04 0.89 0.71 1umyA1 HIS 194 H 0.13 -0.07 -1.04 -0.55 8.41 6.88 1umyA1 HIS 194 HA 0.07 0.26 0.78 -0.75 4.63 4.98 1umyA1 HIS 194 HB2 0.07 -0.18 -0.01 -0.04 3.26 3.10 1umyA1 HIS 194 HB3 0.05 0.06 0.15 -0.04 3.20 3.42 1umyA1 HIS 194 HD2 0.05 -0.03 -0.00 -0.04 6.97 6.94 1umyA1 HIS 194 HE1 0.09 0.04 -0.01 -0.04 7.75 7.82 1umyA1 GLY 195 H 0.09 0.71 0.09 -0.55 8.43 8.77 1umyA1 GLY 195 HA2 0.04 0.17 0.32 -0.51 4.01 4.02 1umyA1 GLY 195 HA3 0.04 0.13 0.45 -0.51 4.01 4.12 1umyA1 VAL 196 H 0.06 -0.07 -0.41 -0.55 8.24 7.27 1umyA1 VAL 196 HA 0.01 0.11 0.41 -0.75 4.13 3.91 1umyA1 VAL 196 HB -0.01 -0.19 0.10 -0.04 2.12 1.99 1umyA1 VAL 196 HG13 -0.02 0.07 -0.13 -0.04 0.97 0.85 1umyA1 VAL 196 HG23 0.05 0.01 -0.04 -0.04 0.95 0.92 1umyA1 SER 197 H -0.01 0.15 0.23 -0.55 8.46 8.29 1umyA1 SER 197 HA -0.02 0.17 0.29 -0.75 4.49 4.17 1umyA1 SER 197 HB2 -0.02 0.09 0.13 -0.04 3.95 4.10 1umyA1 SER 197 HB3 -0.01 0.13 0.15 -0.04 3.93 4.16 1umyA1 PRO 198 HA -0.07 0.03 0.36 -0.51 4.44 4.25 1umyA1 PRO 198 HB2 -0.07 0.06 -0.03 -0.04 2.28 2.20 1umyA1 PRO 198 HB3 -0.09 0.09 0.09 -0.04 2.02 2.07 1umyA1 PRO 198 HG2 -0.04 -0.14 0.11 -0.04 2.03 1.92 1umyA1 PRO 198 HG3 -0.06 0.16 0.19 -0.04 2.03 2.29 1umyA1 PRO 198 HD2 -0.03 0.11 0.25 -0.04 3.68 3.96 1umyA1 PRO 198 HD3 -0.05 0.12 0.16 -0.04 3.65 3.83 1umyA1 GLY 199 H -0.04 0.16 -0.19 -0.55 8.43 7.82 1umyA1 GLY 199 HA2 -0.04 0.14 0.32 -0.51 4.01 3.92 1umyA1 GLY 199 HA3 -0.03 0.09 0.25 -0.51 4.01 3.81 1umyA1 GLU 200 H -0.03 0.05 -0.28 -0.55 8.60 7.79 1umyA1 GLU 200 HA -0.03 0.10 0.30 -0.75 4.29 3.90 1umyA1 GLU 200 HB2 -0.02 -0.06 0.06 -0.04 2.09 2.03 1umyA1 GLU 200 HB3 -0.02 -0.03 -0.11 -0.04 1.99 1.79 1umyA1 GLU 200 HG2 -0.02 0.07 0.03 -0.04 2.34 2.37 1umyA1 GLU 200 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.30 1umyA1 CYS 201 H -0.04 0.46 -0.35 -0.55 8.50 8.02 1umyA1 CYS 201 HA -0.06 -0.11 0.26 -0.75 4.58 3.92 1umyA1 CYS 201 HB2 -0.07 0.26 0.15 -0.04 2.97 3.27 1umyA1 CYS 201 HB3 -0.08 -0.04 -0.08 -0.04 2.97 2.72 1umyA1 ALA 202 H -0.06 0.52 -0.05 -0.55 8.40 8.26 1umyA1 ALA 202 HA -0.07 -0.04 0.25 -0.75 4.34 3.72 1umyA1 ALA 202 HB3 -0.06 0.03 -0.01 -0.04 1.41 1.33 1umyA1 VAL 203 H -0.04 0.49 -0.36 -0.55 8.24 7.78 1umyA1 VAL 203 HA -0.04 0.05 0.30 -0.75 4.13 3.69 1umyA1 VAL 203 HB -0.03 0.03 0.20 -0.04 2.12 2.28 1umyA1 VAL 203 HG13 -0.02 -0.01 -0.10 -0.04 0.97 0.79 1umyA1 VAL 203 HG23 -0.03 0.10 -0.17 -0.04 0.95 0.81 1umyA1 ARG 204 H -0.04 0.64 0.09 -0.55 8.46 8.59 1umyA1 ARG 204 HA -0.03 -0.01 0.31 -0.75 4.34 3.86 1umyA1 ARG 204 HB2 -0.05 0.04 0.09 -0.04 1.90 1.94 1umyA1 ARG 204 HB3 -0.04 -0.09 -0.04 -0.04 1.80 1.59 1umyA1 ARG 204 HG2 -0.02 -0.01 0.01 -0.04 1.67 1.61 1umyA1 ARG 204 HG3 -0.03 0.15 0.07 -0.04 1.67 1.83 1umyA1 ARG 204 HD2 -0.01 -0.01 -0.07 -0.04 3.22 3.08 1umyA1 ARG 204 HD3 -0.03 -0.08 -0.19 -0.04 3.22 2.88 1umyA1 LEU 205 H -0.07 0.77 -0.31 -0.55 8.37 8.22 1umyA1 LEU 205 HA -0.09 -0.05 0.35 -0.75 4.35 3.81 1umyA1 LEU 205 HB2 -0.08 0.14 0.01 -0.04 1.64 1.66 1umyA1 LEU 205 HB3 -0.10 -0.02 -0.09 -0.04 1.64 1.39 1umyA1 LEU 205 HG -0.12 -0.01 -0.16 -0.04 1.64 1.32 1umyA1 LEU 205 HD13 -0.13 -0.02 -0.19 -0.04 0.93 0.55 1umyA1 LEU 205 HD23 -0.19 -0.04 -0.19 -0.04 0.89 0.43 1umyA1 VAL 206 H -0.05 0.78 0.04 -0.55 8.24 8.46 1umyA1 VAL 206 HA -0.04 0.10 0.55 -0.75 4.13 3.98 1umyA1 VAL 206 HB -0.04 0.08 0.02 -0.04 2.12 2.14 1umyA1 VAL 206 HG13 -0.05 0.13 -0.07 -0.04 0.97 0.93 1umyA1 VAL 206 HG23 -0.04 0.05 -0.01 -0.04 0.95 0.91 1umyA1 LYS 207 H -0.03 0.70 -0.05 -0.55 8.42 8.49 1umyA1 LYS 207 HA -0.02 0.04 0.37 -0.75 4.32 3.95 1umyA1 LYS 207 HB2 -0.02 0.06 0.05 -0.04 1.87 1.93 1umyA1 LYS 207 HB3 -0.01 -0.06 -0.03 -0.04 1.79 1.65 1umyA1 LYS 207 HG2 -0.02 -0.00 0.01 -0.04 1.46 1.42 1umyA1 LYS 207 HG3 -0.02 0.09 -0.05 -0.04 1.46 1.44 1umyA1 LYS 207 HD2 -0.01 -0.07 -0.12 -0.04 1.69 1.45 1umyA1 LYS 207 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.57 1umyA1 LYS 207 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.96 1umyA1 LYS 207 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.89 1umyA1 ALA 208 H -0.03 0.38 -0.43 -0.55 8.40 7.78 1umyA1 ALA 208 HA 0.01 0.01 0.45 -0.75 4.34 4.05 1umyA1 ALA 208 HB3 -0.02 -0.00 0.12 -0.04 1.41 1.46 1umyA1 GLY 209 H -0.02 0.55 -0.79 -0.55 8.43 7.63 1umyA1 GLY 209 HA2 -0.01 0.02 0.22 -0.51 4.01 3.73 1umyA1 GLY 209 HA3 -0.01 0.11 0.80 -0.51 4.01 4.40 1umyA1 ALA 210 H -0.04 0.42 0.14 -0.55 8.40 8.37 1umyA1 ALA 210 HA -0.04 0.07 0.60 -0.75 4.34 4.23 1umyA1 ALA 210 HB3 -0.07 -0.03 -0.11 -0.04 1.41 1.16 1umyA1 ALA 211 H -0.01 0.34 0.42 -0.55 8.40 8.60 1umyA1 ALA 211 HA 0.01 0.19 0.71 -0.75 4.34 4.49 1umyA1 ALA 211 HB3 0.03 -0.01 0.13 -0.04 1.41 1.52 1umyA1 ILE 212 H -0.02 0.34 0.15 -0.55 8.25 8.17 1umyA1 ILE 212 HA 0.05 0.22 0.97 -0.75 4.18 4.66 1umyA1 ILE 212 HB -0.08 -0.12 0.03 -0.04 1.89 1.67 1umyA1 ILE 212 HG12 0.04 0.09 -0.15 -0.04 1.49 1.43 1umyA1 ILE 212 HG13 -0.00 -0.10 -0.47 -0.04 1.21 0.59 1umyA1 ILE 212 HG23 -0.13 -0.00 -0.34 -0.04 0.93 0.41 1umyA1 ILE 212 HD13 -0.15 -0.01 -0.21 -0.04 0.88 0.47 1umyA1 VAL 213 H -0.03 0.94 0.31 -0.55 8.24 8.90 1umyA1 VAL 213 HA -0.09 0.23 1.01 -0.75 4.13 4.52 1umyA1 VAL 213 HB -0.06 0.01 -0.07 -0.04 2.12 1.96 1umyA1 VAL 213 HG13 -0.08 0.01 0.02 -0.04 0.97 0.88 1umyA1 VAL 213 HG23 -0.07 0.00 -0.32 -0.04 0.95 0.52 1umyA1 GLY 214 H -0.10 0.53 0.37 -0.55 8.43 8.68 1umyA1 GLY 214 HA2 -0.07 0.00 0.45 -0.51 4.01 3.88 1umyA1 GLY 214 HA3 -0.09 0.47 0.70 -0.51 4.01 4.59 1umyA1 VAL 215 H -0.08 0.50 0.40 -0.55 8.24 8.51 1umyA1 VAL 215 HA -0.10 -0.29 1.21 -0.75 4.13 4.19 1umyA1 VAL 215 HB -0.12 -0.01 0.02 -0.04 2.12 1.97 1umyA1 VAL 215 HG13 -0.07 -0.00 0.15 -0.04 0.97 1.01 1umyA1 VAL 215 HG23 -0.13 0.12 0.12 -0.04 0.95 1.01 1umyA1 ASN 216 H -0.13 0.42 0.10 -0.55 8.53 8.37 1umyA1 ASN 216 HA -0.15 0.17 0.78 -0.75 4.76 4.80 1umyA1 ASN 216 HB2 -0.27 0.11 -0.03 -0.04 2.88 2.65 1umyA1 ASN 216 HB3 -0.19 0.03 -0.26 -0.04 2.79 2.33 1umyA1 ASN 216 HD21 -1.11 -0.09 -0.13 -0.04 7.03 5.66 1umyA1 ASN 216 HD22 -0.73 0.10 -0.23 -0.04 7.74 6.84 1umyA1 CYS 217 H -0.18 0.64 0.27 -0.55 8.50 8.68 1umyA1 CYS 217 HA -0.16 -0.02 0.29 -0.75 4.58 3.94 1umyA1 CYS 217 HB2 -0.37 0.04 -0.17 -0.04 2.97 2.43 1umyA1 CYS 217 HB3 -0.16 0.15 0.08 -0.04 2.97 3.00 1umyA1 HIS 218 H -0.01 0.10 0.13 -0.55 8.41 8.09 1umyA1 HIS 218 HA -0.18 -0.14 0.42 -0.75 4.63 3.97 1umyA1 HIS 218 HB2 0.13 0.18 -0.45 -0.04 3.26 3.08 1umyA1 HIS 218 HB3 0.09 -0.00 -0.01 -0.04 3.20 3.23 1umyA1 HIS 218 HD2 0.03 -0.13 0.07 -0.04 6.97 6.90 1umyA1 HIS 218 HE1 0.02 0.08 -0.02 -0.04 7.75 7.79 1umyA1 PHE 219 H 0.05 0.28 -0.68 -0.55 8.34 7.44 1umyA1 PHE 219 HA -0.08 0.10 0.74 -0.75 4.62 4.62 1umyA1 PHE 219 HB2 -0.06 0.07 -0.01 -0.04 3.15 3.11 1umyA1 PHE 219 HB3 -0.04 -0.03 -0.01 -0.04 3.06 2.93 1umyA1 PHE 219 HD2 0.01 0.02 -0.23 -0.04 7.28 7.05 1umyA1 PHE 219 HE2 0.04 0.04 -0.20 -0.04 7.38 7.22 1umyA1 PHE 219 HZ 0.03 -0.08 -0.04 -0.04 7.32 7.18 1umyA1 ASP 220 H -0.01 0.13 0.13 -0.55 8.40 8.10 1umyA1 ASP 220 HA -0.13 0.12 0.37 -0.75 4.63 4.23 1umyA1 ASP 220 HB2 -0.12 0.12 0.09 -0.04 2.71 2.75 1umyA1 ASP 220 HB3 -0.04 0.16 0.33 -0.04 2.70 3.11 1umyA1 PRO 221 HA -0.31 0.08 0.38 -0.51 4.44 4.08 1umyA1 PRO 221 HB2 -0.08 -0.05 0.09 -0.04 2.28 2.20 1umyA1 PRO 221 HB3 -0.39 0.09 0.04 -0.04 2.02 1.72 1umyA1 PRO 221 HG2 -0.32 0.03 -0.00 -0.04 2.03 1.70 1umyA1 PRO 221 HG3 -0.43 0.13 0.06 -0.04 2.03 1.74 1umyA1 PRO 221 HD2 -0.25 0.04 0.05 -0.04 3.68 3.48 1umyA1 PRO 221 HD3 -0.25 0.35 0.12 -0.04 3.65 3.82 1umyA1 SER 222 H 0.03 0.11 -0.11 -0.55 8.46 7.94 1umyA1 SER 222 HA 0.09 0.12 0.29 -0.75 4.49 4.24 1umyA1 SER 222 HB2 0.07 0.09 -0.01 -0.04 3.95 4.06 1umyA1 SER 222 HB3 0.09 0.04 0.07 -0.04 3.93 4.10 1umyA1 THR 223 H 0.07 0.04 -0.21 -0.55 8.28 7.63 1umyA1 THR 223 HA 0.05 0.07 0.38 -0.75 4.39 4.14 1umyA1 THR 223 HB 0.19 -0.02 0.04 -0.04 4.32 4.49 1umyA1 THR 223 HG23 0.23 0.01 -0.04 -0.04 1.22 1.37 1umyA1 SER 224 H 0.04 0.51 -0.19 -0.55 8.46 8.28 1umyA1 SER 224 HA -0.08 -0.05 0.30 -0.75 4.49 3.90 1umyA1 SER 224 HB2 -0.02 0.19 0.05 -0.04 3.95 4.13 1umyA1 SER 224 HB3 -0.02 -0.06 0.00 -0.04 3.93 3.81 1umyA1 LEU 225 H 0.05 0.48 -0.46 -0.55 8.37 7.89 1umyA1 LEU 225 HA 0.04 0.04 0.69 -0.75 4.35 4.37 1umyA1 LEU 225 HB2 0.09 0.13 0.07 -0.04 1.64 1.89 1umyA1 LEU 225 HB3 0.06 -0.00 0.05 -0.04 1.64 1.70 1umyA1 LEU 225 HG 0.29 0.08 -0.04 -0.04 1.64 1.93 1umyA1 LEU 225 HD13 0.11 0.02 -0.09 -0.04 0.93 0.93 1umyA1 LEU 225 HD23 0.13 -0.00 -0.08 -0.04 0.89 0.90 1umyA1 GLN 226 H 0.00 0.89 0.10 -0.55 8.47 8.92 1umyA1 GLN 226 HA -0.00 0.08 0.56 -0.75 4.36 4.24 1umyA1 GLN 226 HB2 -0.02 0.12 0.27 -0.04 2.15 2.48 1umyA1 GLN 226 HB3 -0.01 -0.08 0.06 -0.04 2.02 1.95 1umyA1 GLN 226 HG2 0.02 -0.02 0.05 -0.04 2.40 2.40 1umyA1 GLN 226 HG3 0.03 0.11 0.06 -0.04 2.39 2.54 1umyA1 GLN 226 HE21 0.05 -0.07 -0.13 -0.04 6.97 6.78 1umyA1 GLN 226 HE22 0.05 0.06 -0.20 -0.04 7.69 7.55 1umyA1 THR 227 H -0.07 0.32 -0.15 -0.55 8.28 7.83 1umyA1 THR 227 HA -0.08 0.02 0.41 -0.75 4.39 3.99 1umyA1 THR 227 HB -0.13 0.13 0.06 -0.04 4.32 4.34 1umyA1 THR 227 HG23 -0.14 0.01 -0.13 -0.04 1.22 0.91 1umyA1 ILE 228 H -0.04 0.38 -0.13 -0.55 8.25 7.91 1umyA1 ILE 228 HA -0.05 -0.03 0.32 -0.75 4.18 3.67 1umyA1 ILE 228 HB -0.01 0.13 0.14 -0.04 1.89 2.11 1umyA1 ILE 228 HG12 -0.03 0.16 0.20 -0.04 1.49 1.78 1umyA1 ILE 228 HG13 0.01 0.00 0.02 -0.04 1.21 1.21 1umyA1 ILE 228 HG23 -0.02 0.01 -0.16 -0.04 0.93 0.72 1umyA1 ILE 228 HD13 -0.04 -0.02 0.10 -0.04 0.88 0.87 1umyA1 LYS 229 H -0.02 0.40 -0.40 -0.55 8.42 7.85 1umyA1 LYS 229 HA -0.02 0.08 0.35 -0.75 4.32 3.98 1umyA1 LYS 229 HB2 -0.01 0.09 0.15 -0.04 1.87 2.06 1umyA1 LYS 229 HB3 -0.02 0.14 0.15 -0.04 1.79 2.02 1umyA1 LYS 229 HG2 -0.02 -0.06 -0.18 -0.04 1.46 1.17 1umyA1 LYS 229 HG3 -0.01 0.03 0.05 -0.04 1.46 1.48 1umyA1 LYS 229 HD2 -0.00 0.03 0.03 -0.04 1.69 1.70 1umyA1 LYS 229 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 1umyA1 LYS 229 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 1umyA1 LYS 229 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.89 1umyA1 LEU 230 H -0.03 0.36 -0.17 -0.55 8.37 7.98 1umyA1 LEU 230 HA -0.03 0.00 0.43 -0.75 4.35 4.00 1umyA1 LEU 230 HB2 -0.05 0.16 0.27 -0.04 1.64 1.98 1umyA1 LEU 230 HB3 -0.04 -0.21 0.07 -0.04 1.64 1.42 1umyA1 LEU 230 HG -0.03 0.17 0.15 -0.04 1.64 1.89 1umyA1 LEU 230 HD13 -0.05 -0.02 0.10 -0.04 0.93 0.93 1umyA1 LEU 230 HD23 -0.02 -0.02 0.07 -0.04 0.89 0.87 1umyA1 MET 231 H -0.05 0.70 -0.06 -0.55 8.47 8.51 1umyA1 MET 231 HA -0.05 -0.10 0.14 -0.75 4.52 3.75 1umyA1 MET 231 HB2 -0.05 0.15 0.08 -0.04 2.15 2.28 1umyA1 MET 231 HB3 -0.06 -0.03 -0.08 -0.04 2.03 1.82 1umyA1 MET 231 HG2 -0.07 -0.12 -0.16 -0.04 2.63 2.25 1umyA1 MET 231 HG3 -0.07 0.12 -0.25 -0.04 2.56 2.32 1umyA1 MET 231 HE3 -0.09 0.00 -0.07 -0.04 2.10 1.90 1umyA1 LYS 232 H -0.04 0.96 -0.06 -0.55 8.42 8.73 1umyA1 LYS 232 HA -0.05 -0.03 0.29 -0.75 4.32 3.78 1umyA1 LYS 232 HB2 -0.04 0.01 0.07 -0.04 1.87 1.88 1umyA1 LYS 232 HB3 -0.03 0.17 0.19 -0.04 1.79 2.07 1umyA1 LYS 232 HG2 -0.04 -0.06 -0.11 -0.04 1.46 1.21 1umyA1 LYS 232 HG3 -0.05 -0.03 0.04 -0.04 1.46 1.38 1umyA1 LYS 232 HD2 -0.04 0.09 0.05 -0.04 1.69 1.75 1umyA1 LYS 232 HD3 -0.03 -0.07 0.05 -0.04 1.68 1.58 1umyA1 LYS 232 HE2 -0.04 -0.10 0.01 -0.04 2.99 2.82 1umyA1 LYS 232 HE3 -0.05 -0.01 0.05 -0.04 2.99 2.94 1umyA1 GLU 233 H -0.03 0.63 -0.20 -0.55 8.60 8.44 1umyA1 GLU 233 HA -0.03 -0.02 0.41 -0.75 4.29 3.90 1umyA1 GLU 233 HB2 -0.03 0.16 0.31 -0.04 2.09 2.49 1umyA1 GLU 233 HB3 -0.02 -0.10 0.04 -0.04 1.99 1.86 1umyA1 GLU 233 HG2 -0.02 -0.07 0.03 -0.04 2.34 2.24 1umyA1 GLU 233 HG3 -0.02 -0.00 0.07 -0.04 2.34 2.34 1umyA1 GLY 234 H -0.03 0.56 0.09 -0.55 8.43 8.50 1umyA1 GLY 234 HA2 -0.03 -0.05 0.29 -0.51 4.01 3.72 1umyA1 GLY 234 HA3 -0.03 -0.12 0.29 -0.51 4.01 3.64 1umyA1 LEU 235 H -0.04 0.55 -0.28 -0.55 8.37 8.05 1umyA1 LEU 235 HA -0.04 -0.05 0.29 -0.75 4.35 3.79 1umyA1 LEU 235 HB2 -0.05 0.14 0.02 -0.04 1.64 1.70 1umyA1 LEU 235 HB3 -0.06 0.16 -0.19 -0.04 1.64 1.52 1umyA1 LEU 235 HG -0.05 0.01 -0.20 -0.04 1.64 1.35 1umyA1 LEU 235 HD13 -0.07 -0.01 -0.27 -0.04 0.93 0.54 1umyA1 LEU 235 HD23 -0.05 -0.02 -0.40 -0.04 0.89 0.37 1umyA1 GLU 236 H -0.04 0.56 -0.03 -0.55 8.60 8.54 1umyA1 GLU 236 HA -0.04 0.05 0.44 -0.75 4.29 3.99 1umyA1 GLU 236 HB2 -0.03 0.05 0.21 -0.04 2.09 2.28 1umyA1 GLU 236 HB3 -0.03 -0.10 0.08 -0.04 1.99 1.89 1umyA1 GLU 236 HG2 -0.05 -0.04 0.06 -0.04 2.34 2.27 1umyA1 GLU 236 HG3 -0.04 0.59 0.12 -0.04 2.34 2.97 1umyA1 ALA 237 H -0.03 0.76 -0.10 -0.55 8.40 8.48 1umyA1 ALA 237 HA -0.02 0.03 0.52 -0.75 4.34 4.11 1umyA1 ALA 237 HB3 -0.02 -0.03 0.12 -0.04 1.41 1.43 1umyA1 ALA 238 H -0.03 0.14 -0.52 -0.55 8.40 7.45 1umyA1 ALA 238 HA -0.02 -0.02 0.43 -0.75 4.34 3.98 1umyA1 ALA 238 HB3 -0.02 0.04 0.03 -0.04 1.41 1.42 1umyA1 ARG 239 H -0.03 0.18 0.18 -0.55 8.46 8.25 1umyA1 ARG 239 HA -0.03 0.04 0.43 -0.75 4.34 4.02 1umyA1 ARG 239 HB2 -0.02 0.23 -0.02 -0.04 1.90 2.04 1umyA1 ARG 239 HB3 -0.02 -0.05 0.11 -0.04 1.80 1.79 1umyA1 ARG 239 HG2 -0.02 -0.06 -0.16 -0.04 1.67 1.39 1umyA1 ARG 239 HG3 -0.02 -0.04 -0.08 -0.04 1.67 1.49 1umyA1 ARG 239 HD2 -0.02 -0.00 0.06 -0.04 3.22 3.21 1umyA1 ARG 239 HD3 -0.02 0.07 0.09 -0.04 3.22 3.32 1umyA1 LEU 240 H -0.03 0.09 -0.92 -0.55 8.37 6.97 1umyA1 LEU 240 HA -0.04 -0.01 0.42 -0.75 4.35 3.97 1umyA1 LEU 240 HB2 -0.04 -0.03 0.00 -0.04 1.64 1.53 1umyA1 LEU 240 HB3 -0.04 0.01 -0.08 -0.04 1.64 1.49 1umyA1 LEU 240 HG -0.03 -0.07 -0.00 -0.04 1.64 1.49 1umyA1 LEU 240 HD13 -0.03 -0.00 -0.01 -0.04 0.93 0.85 1umyA1 LEU 240 HD23 -0.03 0.08 0.06 -0.04 0.89 0.96 1umyA1 LYS 241 H -0.06 0.18 0.21 -0.55 8.42 8.19 1umyA1 LYS 241 HA -0.10 0.16 0.84 -0.75 4.32 4.47 1umyA1 LYS 241 HB2 -0.07 0.06 -0.02 -0.04 1.87 1.79 1umyA1 LYS 241 HB3 -0.11 -0.03 0.01 -0.04 1.79 1.61 1umyA1 LYS 241 HG2 -0.10 0.04 0.03 -0.04 1.46 1.40 1umyA1 LYS 241 HG3 -0.10 -0.04 0.00 -0.04 1.46 1.27 1umyA1 LYS 241 HD2 -0.24 -0.03 -0.02 -0.04 1.69 1.37 1umyA1 LYS 241 HD3 -0.23 0.07 0.01 -0.04 1.68 1.49 1umyA1 LYS 241 HE2 -0.13 -0.04 0.05 -0.04 2.99 2.83 1umyA1 LYS 241 HE3 -0.22 0.09 0.09 -0.04 2.99 2.91 1umyA1 ALA 242 H -0.17 0.30 0.16 -0.55 8.40 8.15 1umyA1 ALA 242 HA -0.17 0.14 0.50 -0.75 4.34 4.05 1umyA1 ALA 242 HB3 -0.07 0.01 -0.17 -0.04 1.41 1.15 1umyA1 TYR 243 H 0.04 0.62 0.36 -0.55 8.29 8.76 1umyA1 TYR 243 HA -0.04 0.19 0.93 -0.75 4.56 4.88 1umyA1 TYR 243 HB2 -0.05 -0.00 0.18 -0.04 3.06 3.15 1umyA1 TYR 243 HB3 -0.03 -0.00 -0.00 -0.04 2.98 2.91 1umyA1 TYR 243 HD2 -0.04 0.05 0.04 -0.04 7.15 7.15 1umyA1 TYR 243 HE2 -0.04 0.05 -0.04 -0.04 6.85 6.78 1umyA1 LEU 244 H 0.07 0.24 0.21 -0.55 8.37 8.34 1umyA1 LEU 244 HA -0.02 0.35 0.80 -0.75 4.35 4.73 1umyA1 LEU 244 HB2 -0.00 0.00 0.04 -0.04 1.64 1.64 1umyA1 LEU 244 HB3 -0.02 -0.05 -0.01 -0.04 1.64 1.52 1umyA1 LEU 244 HG -0.04 0.07 -0.03 -0.04 1.64 1.60 1umyA1 LEU 244 HD13 -0.04 0.01 -0.13 -0.04 0.93 0.72 1umyA1 LEU 244 HD23 -0.05 -0.01 -0.14 -0.04 0.89 0.66 1umyA1 MET 245 H -0.05 0.56 0.43 -0.55 8.47 8.86 1umyA1 MET 245 HA 0.02 0.28 0.96 -0.75 4.52 5.03 1umyA1 MET 245 HB2 -0.21 0.04 -0.34 -0.04 2.15 1.60 1umyA1 MET 245 HB3 -0.18 -0.09 -0.40 -0.04 2.03 1.32 1umyA1 MET 245 HG2 -0.24 -0.11 -0.48 -0.04 2.63 1.76 1umyA1 MET 245 HG3 -0.41 0.18 -0.10 -0.04 2.56 2.19 1umyA1 MET 245 HE3 -0.39 -0.02 -0.29 -0.04 2.10 1.36 1umyA1 SER 246 H 0.05 0.64 0.30 -0.55 8.46 8.90 1umyA1 SER 246 HA -0.04 0.21 0.86 -0.75 4.49 4.77 1umyA1 SER 246 HB2 0.09 -0.03 0.05 -0.04 3.95 4.02 1umyA1 SER 246 HB3 0.05 0.01 -0.14 -0.04 3.93 3.81 1umyA1 GLN 247 H -0.09 0.45 0.11 -0.55 8.47 8.40 1umyA1 GLN 247 HA -0.19 0.34 0.12 -0.75 4.36 3.88 1umyA1 GLN 247 HB2 -0.18 -0.12 -0.00 -0.04 2.15 1.81 1umyA1 GLN 247 HB3 -0.23 0.04 -0.28 -0.04 2.02 1.51 1umyA1 GLN 247 HG2 -0.03 0.05 -0.17 -0.04 2.40 2.21 1umyA1 GLN 247 HG3 -0.08 -0.02 -0.56 -0.04 2.39 1.68 1umyA1 GLN 247 HE21 -0.06 0.01 -0.15 -0.04 6.97 6.74 1umyA1 GLN 247 HE22 -0.14 -0.11 -0.19 -0.04 7.69 7.21 1umyA1 PRO 248 HA -0.13 -0.02 0.57 -0.51 4.44 4.35 1umyA1 PRO 248 HB2 -0.18 0.05 -0.02 -0.04 2.28 2.08 1umyA1 PRO 248 HB3 -0.13 0.04 0.01 -0.04 2.02 1.90 1umyA1 PRO 248 HG2 -0.29 0.06 -0.09 -0.04 2.03 1.66 1umyA1 PRO 248 HG3 -0.76 0.06 -0.01 -0.04 2.03 1.27 1umyA1 PRO 248 HD2 -0.18 0.47 0.08 -0.04 3.68 4.01 1umyA1 PRO 248 HD3 -0.02 0.09 -0.14 -0.04 3.65 3.54 1umyA1 LEU 249 H -0.14 0.41 0.04 -0.55 8.37 8.13 1umyA1 LEU 249 HA -0.14 0.13 0.49 -0.75 4.35 4.08 1umyA1 LEU 249 HB2 -0.20 0.10 -0.15 -0.04 1.64 1.35 1umyA1 LEU 249 HB3 -0.18 0.01 0.04 -0.04 1.64 1.46 1umyA1 LEU 249 HG -0.29 -0.07 -0.30 -0.04 1.64 0.95 1umyA1 LEU 249 HD13 -0.75 -0.01 -0.25 -0.04 0.93 -0.12 1umyA1 LEU 249 HD23 -0.69 -0.05 0.01 -0.04 0.89 0.12 1umyA1 ALA 250 H -0.34 0.46 0.17 -0.55 8.40 8.14 1umyA1 ALA 250 HA -0.57 0.19 0.65 -0.75 4.34 3.85 1umyA1 ALA 250 HB3 -0.95 -0.01 -0.08 -0.04 1.41 0.33 1umyA1 TYR 251 H -0.20 -0.08 -0.42 -0.55 8.29 7.04 1umyA1 TYR 251 HA -0.08 0.44 0.65 -0.75 4.56 4.82 1umyA1 TYR 251 HB2 -0.12 -0.16 -0.06 -0.04 3.06 2.67 1umyA1 TYR 251 HB3 0.07 0.13 -0.19 -0.04 2.98 2.96 1umyA1 TYR 251 HD2 -0.00 0.01 -0.22 -0.04 7.15 6.89 1umyA1 TYR 251 HE2 0.25 -0.02 -0.29 -0.04 6.85 6.75 1umyA1 HIS 252 H 0.16 0.74 0.22 -0.55 8.41 8.98 1umyA1 HIS 252 HA 0.02 -0.09 0.54 -0.75 4.63 4.35 1umyA1 HIS 252 HB2 0.07 0.09 0.25 -0.04 3.26 3.63 1umyA1 HIS 252 HB3 0.05 -0.02 0.06 -0.04 3.20 3.24 1umyA1 HIS 252 HD2 0.03 0.30 -0.09 -0.04 6.97 7.17 1umyA1 HIS 252 HE1 0.04 -0.02 0.01 -0.04 7.75 7.73 1umyA1 THR 253 H 0.08 0.05 0.13 -0.55 8.28 8.00 1umyA1 THR 253 HA 0.08 0.28 0.92 -0.75 4.39 4.92 1umyA1 THR 253 HB -0.01 -0.01 0.10 -0.04 4.32 4.37 1umyA1 THR 253 HG23 0.03 0.08 -0.35 -0.04 1.22 0.94 1umyA1 PRO 254 HA 0.06 0.08 0.50 -0.51 4.44 4.58 1umyA1 PRO 254 HB2 0.04 0.08 0.02 -0.04 2.28 2.38 1umyA1 PRO 254 HB3 0.06 -0.00 0.08 -0.04 2.02 2.12 1umyA1 PRO 254 HG2 0.05 0.06 0.00 -0.04 2.03 2.10 1umyA1 PRO 254 HG3 0.05 0.12 0.01 -0.04 2.03 2.16 1umyA1 PRO 254 HD2 0.09 0.29 -0.11 -0.04 3.68 3.91 1umyA1 PRO 254 HD3 0.12 0.02 -0.17 -0.04 3.65 3.58 1umyA1 ASP 255 H 0.04 0.07 -0.30 -0.55 8.40 7.67 1umyA1 ASP 255 HA 0.02 0.22 0.65 -0.75 4.63 4.77 1umyA1 ASP 255 HB2 0.02 0.28 0.19 -0.04 2.71 3.15 1umyA1 ASP 255 HB3 0.03 -0.04 0.05 -0.04 2.70 2.70 1umyA1 CYS 256 H 0.01 0.27 -0.48 -0.55 8.50 7.74 1umyA1 CYS 256 HA -0.04 -0.01 0.32 -0.75 4.58 4.09 1umyA1 CYS 256 HB2 -0.07 0.20 0.13 -0.04 2.97 3.19 1umyA1 CYS 256 HB3 -0.11 0.01 -0.03 -0.04 2.97 2.79 1umyA1 GLY 257 H -0.02 0.11 0.21 -0.55 8.43 8.18 1umyA1 GLY 257 HA2 0.02 0.12 0.51 -0.51 4.01 4.14 1umyA1 GLY 257 HA3 0.00 0.00 0.37 -0.51 4.01 3.87 1umyA1 LYS 258 H -0.02 0.43 0.17 -0.55 8.42 8.44 1umyA1 LYS 258 HA 0.07 0.04 0.26 -0.75 4.32 3.93 1umyA1 LYS 258 HB2 0.06 0.24 -0.02 -0.04 1.87 2.11 1umyA1 LYS 258 HB3 0.04 -0.00 -0.13 -0.04 1.79 1.65 1umyA1 LYS 258 HG2 0.08 0.08 0.01 -0.04 1.46 1.58 1umyA1 LYS 258 HG3 0.07 -0.01 -0.02 -0.04 1.46 1.47 1umyA1 LYS 258 HD2 0.20 0.10 0.15 -0.04 1.69 2.10 1umyA1 LYS 258 HD3 0.18 0.08 0.06 -0.04 1.68 1.96 1umyA1 LYS 258 HE2 0.12 0.15 0.07 -0.04 2.99 3.28 1umyA1 LYS 258 HE3 0.12 0.03 0.23 -0.04 2.99 3.33 1umyA1 GLN 259 H 0.10 0.11 0.08 -0.55 8.47 8.21 1umyA1 GLN 259 HA 0.11 -0.02 0.42 -0.75 4.36 4.11 1umyA1 GLN 259 HB2 0.05 0.01 0.04 -0.04 2.15 2.21 1umyA1 GLN 259 HB3 0.01 0.18 0.07 -0.04 2.02 2.25 1umyA1 GLN 259 HG2 0.02 0.03 0.05 -0.04 2.40 2.47 1umyA1 GLN 259 HG3 -0.04 -0.04 0.01 -0.04 2.39 2.28 1umyA1 GLN 259 HE21 0.25 -0.00 -0.01 -0.04 6.97 7.16 1umyA1 GLN 259 HE22 0.12 -0.07 -0.12 -0.04 7.69 7.57 1umyA1 GLY 260 H -0.02 0.05 0.04 -0.55 8.43 7.96 1umyA1 GLY 260 HA2 -0.61 0.34 0.37 -0.51 4.01 3.59 1umyA1 GLY 260 HA3 -0.92 -0.09 0.37 -0.51 4.01 2.86 1umyA1 PHE 261 H 0.01 0.11 0.13 -0.55 8.34 8.03 1umyA1 PHE 261 HA -0.21 0.14 0.40 -0.75 4.62 4.20 1umyA1 PHE 261 HB2 -0.09 0.07 0.08 -0.04 3.15 3.16 1umyA1 PHE 261 HB3 -0.15 0.01 0.03 -0.04 3.06 2.91 1umyA1 PHE 261 HD2 -0.30 -0.06 -0.02 -0.04 7.28 6.87 1umyA1 PHE 261 HE2 -0.09 0.01 -0.05 -0.04 7.38 7.20 1umyA1 PHE 261 HZ -0.08 -0.02 -0.03 -0.04 7.32 7.15 1umyA1 ILE 262 H -0.44 -0.04 -0.75 -0.55 8.25 6.47 1umyA1 ILE 262 HA -1.52 0.08 0.40 -0.75 4.18 2.38 1umyA1 ILE 262 HB -0.48 -0.08 -0.06 -0.04 1.89 1.24 1umyA1 ILE 262 HG12 -1.65 0.08 -0.01 -0.04 1.49 -0.13 1umyA1 ILE 262 HG13 -1.47 -0.12 -0.06 -0.04 1.21 -0.48 1umyA1 ILE 262 HG23 -0.24 0.03 -0.20 -0.04 0.93 0.48 1umyA1 ILE 262 HD13 -0.19 -0.00 -0.04 -0.04 0.88 0.61 1umyA1 ASP 263 H -0.20 0.55 -0.06 -0.55 8.40 8.14 1umyA1 ASP 263 HA -0.04 0.10 0.60 -0.75 4.63 4.54 1umyA1 ASP 263 HB2 -0.07 0.36 0.30 -0.04 2.71 3.26 1umyA1 ASP 263 HB3 -0.01 -0.35 0.25 -0.04 2.70 2.55 1umyA1 LEU 264 H -0.09 0.19 -0.49 -0.55 8.37 7.43 1umyA1 LEU 264 HA 0.01 0.12 0.48 -0.75 4.35 4.21 1umyA1 LEU 264 HB2 0.01 0.22 0.14 -0.04 1.64 1.96 1umyA1 LEU 264 HB3 0.03 -0.07 -0.03 -0.04 1.64 1.53 1umyA1 LEU 264 HG -0.01 -0.05 0.01 -0.04 1.64 1.55 1umyA1 LEU 264 HD13 0.09 -0.03 -0.03 -0.04 0.93 0.92 1umyA1 LEU 264 HD23 0.01 0.01 -0.17 -0.04 0.89 0.70 1umyA1 PRO 265 HA 0.06 0.11 0.37 -0.51 4.44 4.47 1umyA1 PRO 265 HB2 0.04 -0.02 -0.00 -0.04 2.28 2.25 1umyA1 PRO 265 HB3 0.05 0.04 0.07 -0.04 2.02 2.13 1umyA1 PRO 265 HG2 0.03 0.02 0.04 -0.04 2.03 2.08 1umyA1 PRO 265 HG3 0.04 0.10 0.07 -0.04 2.03 2.20 1umyA1 PRO 265 HD2 0.03 0.01 0.05 -0.04 3.68 3.72 1umyA1 PRO 265 HD3 0.03 0.16 0.12 -0.04 3.65 3.91 1umyA1 GLU 266 H 0.04 0.04 -0.40 -0.55 8.60 7.74 1umyA1 GLU 266 HA 0.03 0.16 0.37 -0.75 4.29 4.10 1umyA1 GLU 266 HB2 0.02 -0.04 -0.18 -0.04 2.09 1.86 1umyA1 GLU 266 HB3 0.01 -0.10 -0.34 -0.04 1.99 1.52 1umyA1 GLU 266 HG2 0.04 0.17 -0.03 -0.04 2.34 2.48 1umyA1 GLU 266 HG3 0.04 0.02 -0.12 -0.04 2.34 2.23 1umyA1 PHE 267 H 0.09 0.57 -0.42 -0.55 8.34 8.02 1umyA1 PHE 267 HA -0.23 -0.10 0.46 -0.75 4.62 3.99 1umyA1 PHE 267 HB2 -0.38 0.10 0.09 -0.04 3.15 2.92 1umyA1 PHE 267 HB3 -0.19 0.28 0.13 -0.04 3.06 3.24 1umyA1 PHE 267 HD2 -0.63 0.04 -0.14 -0.04 7.28 6.50 1umyA1 PHE 267 HE2 -0.19 -0.04 -0.06 -0.04 7.38 7.04 1umyA1 PHE 267 HZ -0.22 -0.03 -0.05 -0.04 7.32 6.98 1umyA1 PRO 268 HA -0.75 0.01 0.39 -0.51 4.44 3.57 1umyA1 PRO 268 HB2 -0.89 -0.01 0.11 -0.04 2.28 1.44 1umyA1 PRO 268 HB3 -2.78 -0.01 0.04 -0.04 2.02 -0.77 1umyA1 PRO 268 HG2 -1.72 0.06 -0.12 -0.04 2.03 0.21 1umyA1 PRO 268 HG3 -0.60 -0.01 -0.02 -0.04 2.03 1.35 1umyA1 PRO 268 HD2 -0.53 0.10 0.35 -0.04 3.68 3.57 1umyA1 PRO 268 HD3 -0.49 0.15 -0.20 -0.04 3.65 3.06 1umyA1 PHE 269 H -0.17 0.28 -0.10 -0.55 8.34 7.80 1umyA1 PHE 269 HA -0.14 0.18 0.94 -0.75 4.62 4.85 1umyA1 PHE 269 HB2 -0.08 0.07 0.03 -0.04 3.15 3.13 1umyA1 PHE 269 HB3 -0.08 0.01 0.17 -0.04 3.06 3.12 1umyA1 PHE 269 HD2 -0.10 0.06 0.01 -0.04 7.28 7.20 1umyA1 PHE 269 HE2 -0.13 0.01 -0.01 -0.04 7.38 7.22 1umyA1 PHE 269 HZ -0.19 -0.01 -0.01 -0.04 7.32 7.07 1umyA1 GLY 270 H -0.03 0.62 -0.04 -0.55 8.43 8.43 1umyA1 GLY 270 HA2 0.05 0.19 0.85 -0.51 4.01 4.59 1umyA1 GLY 270 HA3 0.04 0.05 0.34 -0.51 4.01 3.93 1umyA1 LEU 271 H -0.04 0.20 -0.15 -0.55 8.37 7.83 1umyA1 LEU 271 HA -0.01 0.16 0.52 -0.75 4.35 4.26 1umyA1 LEU 271 HB2 -0.23 0.05 -0.09 -0.04 1.64 1.34 1umyA1 LEU 271 HB3 -0.56 -0.05 -0.03 -0.04 1.64 0.96 1umyA1 LEU 271 HG -0.18 0.02 -0.24 -0.04 1.64 1.21 1umyA1 LEU 271 HD13 -0.21 -0.01 -0.06 -0.04 0.93 0.61 1umyA1 LEU 271 HD23 -0.05 0.00 -0.32 -0.04 0.89 0.49 1umyA1 GLU 272 H 0.08 0.07 -0.27 -0.55 8.60 7.93 1umyA1 GLU 272 HA 0.18 -0.01 0.28 -0.75 4.29 4.00 1umyA1 GLU 272 HB2 0.08 0.03 0.00 -0.04 2.09 2.16 1umyA1 GLU 272 HB3 0.09 0.07 -0.06 -0.04 1.99 2.05 1umyA1 GLU 272 HG2 0.06 0.05 0.00 -0.04 2.34 2.41 1umyA1 GLU 272 HG3 0.09 -0.01 0.02 -0.04 2.34 2.40 1umyA1 PRO 273 HA 0.11 0.10 0.44 -0.51 4.44 4.57 1umyA1 PRO 273 HB2 0.09 0.04 -0.02 -0.04 2.28 2.34 1umyA1 PRO 273 HB3 0.08 0.04 0.09 -0.04 2.02 2.18 1umyA1 PRO 273 HG2 0.09 0.00 -0.06 -0.04 2.03 2.03 1umyA1 PRO 273 HG3 0.07 0.06 -0.02 -0.04 2.03 2.10 1umyA1 PRO 273 HD2 0.08 0.01 -0.61 -0.04 3.68 3.12 1umyA1 PRO 273 HD3 0.08 0.10 -0.01 -0.04 3.65 3.77 1umyA1 ARG 274 H 0.19 0.46 -0.19 -0.55 8.46 8.36 1umyA1 ARG 274 HA 0.22 0.12 0.57 -0.75 4.34 4.49 1umyA1 ARG 274 HB2 0.32 0.02 0.05 -0.04 1.90 2.25 1umyA1 ARG 274 HB3 0.26 -0.22 0.19 -0.04 1.80 1.99 1umyA1 ARG 274 HG2 0.14 0.11 0.08 -0.04 1.67 1.96 1umyA1 ARG 274 HG3 0.13 -0.01 0.00 -0.04 1.67 1.75 1umyA1 ARG 274 HD2 0.07 -0.02 0.01 -0.04 3.22 3.24 1umyA1 ARG 274 HD3 0.13 -0.09 -0.06 -0.04 3.22 3.15 1umyA1 VAL 275 H 0.24 0.46 -0.26 -0.55 8.24 8.13 1umyA1 VAL 275 HA -0.13 -0.02 0.41 -0.75 4.13 3.63 1umyA1 VAL 275 HB 0.12 0.07 0.09 -0.04 2.12 2.36 1umyA1 VAL 275 HG13 0.00 0.04 -0.02 -0.04 0.97 0.95 1umyA1 VAL 275 HG23 0.24 0.00 0.03 -0.04 0.95 1.18 1umyA1 ALA 276 H -0.38 0.42 0.39 -0.55 8.40 8.29 1umyA1 ALA 276 HA 0.02 0.07 0.53 -0.75 4.34 4.20 1umyA1 ALA 276 HB3 -0.47 -0.06 0.09 -0.04 1.41 0.94 1umyA1 THR 277 H 0.06 0.05 0.22 -0.55 8.28 8.06 1umyA1 THR 277 HA 0.04 0.27 0.79 -0.75 4.39 4.73 1umyA1 THR 277 HB -0.17 -0.04 0.20 -0.04 4.32 4.27 1umyA1 THR 277 HG23 0.14 0.07 0.03 -0.04 1.22 1.42 1umyA1 ARG 278 H -0.43 0.23 0.15 -0.55 8.46 7.86 1umyA1 ARG 278 HA -0.27 0.10 0.42 -0.75 4.34 3.83 1umyA1 ARG 278 HB2 -0.60 0.11 0.07 -0.04 1.90 1.44 1umyA1 ARG 278 HB3 -0.38 0.03 0.09 -0.04 1.80 1.50 1umyA1 ARG 278 HG2 -2.07 -0.15 0.14 -0.04 1.67 -0.45 1umyA1 ARG 278 HG3 -3.21 0.07 -0.07 -0.04 1.67 -1.58 1umyA1 ARG 278 HD2 -1.37 0.01 0.01 -0.04 3.22 1.83 1umyA1 ARG 278 HD3 -0.77 0.08 0.01 -0.04 3.22 2.50 1umyA1 TRP 279 H -0.82 0.09 -0.14 -0.55 7.97 6.56 1umyA1 TRP 279 HA -0.17 0.11 0.39 -0.75 4.62 4.19 1umyA1 TRP 279 HB2 0.16 0.03 0.00 -0.04 3.23 3.39 1umyA1 TRP 279 HB3 0.29 0.10 -0.03 -0.04 3.23 3.55 1umyA1 TRP 279 HD1 0.28 0.10 0.06 -0.04 7.22 7.61 1umyA1 TRP 279 HE1 -1.18 0.04 0.02 -0.04 10.20 9.05 1umyA1 TRP 279 HE3 -1.06 0.02 -0.08 -0.04 7.59 6.43 1umyA1 TRP 279 HZ2 -0.90 0.01 -0.05 -0.04 7.44 6.46 1umyA1 TRP 279 HZ3 -1.23 0.17 0.05 -0.04 7.13 6.08 1umyA1 TRP 279 HH2 -0.41 -0.04 0.01 -0.04 7.19 6.71 1umyA1 ASP 280 H 0.13 0.03 -0.33 -0.55 8.40 7.68 1umyA1 ASP 280 HA 0.22 0.11 0.43 -0.75 4.63 4.64 1umyA1 ASP 280 HB2 -0.00 0.15 0.21 -0.04 2.71 3.03 1umyA1 ASP 280 HB3 0.06 -0.00 0.03 -0.04 2.70 2.74 1umyA1 ILE 281 H -0.04 0.42 -0.18 -0.55 8.25 7.90 1umyA1 ILE 281 HA 0.12 -0.02 0.36 -0.75 4.18 3.89 1umyA1 ILE 281 HB -0.07 0.15 0.15 -0.04 1.89 2.08 1umyA1 ILE 281 HG12 -0.28 0.21 0.01 -0.04 1.49 1.39 1umyA1 ILE 281 HG13 -0.44 -0.08 -0.02 -0.04 1.21 0.63 1umyA1 ILE 281 HG23 0.17 0.05 -0.10 -0.04 0.93 1.00 1umyA1 ILE 281 HD13 -0.54 -0.02 -0.07 -0.04 0.88 0.21 1umyA1 GLN 282 H 0.09 0.48 -0.14 -0.55 8.47 8.36 1umyA1 GLN 282 HA 0.11 0.10 0.32 -0.75 4.36 4.13 1umyA1 GLN 282 HB2 0.29 0.03 0.14 -0.04 2.15 2.57 1umyA1 GLN 282 HB3 0.29 0.00 0.03 -0.04 2.02 2.31 1umyA1 GLN 282 HG2 0.01 0.09 0.08 -0.04 2.40 2.53 1umyA1 GLN 282 HG3 -0.04 0.07 0.01 -0.04 2.39 2.38 1umyA1 GLN 282 HE21 -0.31 0.07 0.02 -0.04 6.97 6.71 1umyA1 GLN 282 HE22 -0.18 -0.06 0.02 -0.04 7.69 7.42 1umyA1 LYS 283 H 0.26 0.48 -0.20 -0.55 8.42 8.40 1umyA1 LYS 283 HA 0.20 0.02 0.38 -0.75 4.32 4.17 1umyA1 LYS 283 HB2 0.25 0.05 0.15 -0.04 1.87 2.28 1umyA1 LYS 283 HB3 0.22 0.16 0.22 -0.04 1.79 2.35 1umyA1 LYS 283 HG2 0.17 -0.06 -0.18 -0.04 1.46 1.35 1umyA1 LYS 283 HG3 0.15 -0.03 0.01 -0.04 1.46 1.54 1umyA1 LYS 283 HD2 0.16 0.06 0.03 -0.04 1.69 1.89 1umyA1 LYS 283 HD3 0.17 -0.03 0.03 -0.04 1.68 1.81 1umyA1 LYS 283 HE2 0.10 0.00 -0.01 -0.04 2.99 3.04 1umyA1 LYS 283 HE3 0.10 0.02 -0.00 -0.04 2.99 3.07 1umyA1 TYR 284 H 0.27 0.50 -0.12 -0.55 8.29 8.39 1umyA1 TYR 284 HA 0.07 -0.03 0.39 -0.75 4.56 4.23 1umyA1 TYR 284 HB2 0.05 -0.14 0.05 -0.04 3.06 2.98 1umyA1 TYR 284 HB3 0.05 0.14 0.18 -0.04 2.98 3.31 1umyA1 TYR 284 HD2 0.07 0.02 -0.03 -0.04 7.15 7.17 1umyA1 TYR 284 HE2 0.06 0.04 -0.08 -0.04 6.85 6.83 1umyA1 ALA 285 H 0.06 0.81 -0.03 -0.55 8.40 8.69 1umyA1 ALA 285 HA -0.52 -0.05 0.37 -0.75 4.34 3.38 1umyA1 ALA 285 HB3 -0.02 0.03 0.09 -0.04 1.41 1.47 1umyA1 ARG 286 H 0.04 0.58 -0.28 -0.55 8.46 8.24 1umyA1 ARG 286 HA 0.03 0.05 0.43 -0.75 4.34 4.10 1umyA1 ARG 286 HB2 0.09 0.02 0.09 -0.04 1.90 2.05 1umyA1 ARG 286 HB3 0.09 0.12 0.19 -0.04 1.80 2.16 1umyA1 ARG 286 HG2 0.07 -0.05 -0.01 -0.04 1.67 1.64 1umyA1 ARG 286 HG3 0.07 -0.03 -0.20 -0.04 1.67 1.46 1umyA1 ARG 286 HD2 0.05 -0.03 0.00 -0.04 3.22 3.20 1umyA1 ARG 286 HD3 0.07 -0.05 0.13 -0.04 3.22 3.33 1umyA1 GLU 287 H 0.04 0.56 0.01 -0.55 8.60 8.66 1umyA1 GLU 287 HA 0.05 0.01 0.40 -0.75 4.29 3.99 1umyA1 GLU 287 HB2 0.08 0.05 0.20 -0.04 2.09 2.37 1umyA1 GLU 287 HB3 0.06 -0.05 -0.02 -0.04 1.99 1.94 1umyA1 GLU 287 HG2 0.06 -0.02 0.02 -0.04 2.34 2.36 1umyA1 GLU 287 HG3 0.08 0.10 0.05 -0.04 2.34 2.53 1umyA1 ALA 288 H -0.13 0.83 -0.05 -0.55 8.40 8.51 1umyA1 ALA 288 HA -0.03 -0.08 0.33 -0.75 4.34 3.80 1umyA1 ALA 288 HB3 -0.29 0.00 0.04 -0.04 1.41 1.13 1umyA1 TYR 289 H 0.06 0.62 -0.09 -0.55 8.29 8.33 1umyA1 TYR 289 HA -0.03 0.22 0.37 -0.75 4.56 4.36 1umyA1 TYR 289 HB2 -0.05 0.01 0.13 -0.04 3.06 3.10 1umyA1 TYR 289 HB3 -0.03 0.05 0.17 -0.04 2.98 3.12 1umyA1 TYR 289 HD2 -0.02 -0.01 -0.13 -0.04 7.15 6.96 1umyA1 TYR 289 HE2 -0.01 0.00 -0.03 -0.04 6.85 6.77 1umyA1 ASN 290 H 0.15 0.63 -0.10 -0.55 8.53 8.67 1umyA1 ASN 290 HA 0.08 0.01 0.42 -0.75 4.76 4.51 1umyA1 ASN 290 HB2 0.06 0.08 0.17 -0.04 2.88 3.16 1umyA1 ASN 290 HB3 0.05 -0.10 0.05 -0.04 2.79 2.76 1umyA1 ASN 290 HD21 0.07 -0.06 -0.00 -0.04 7.03 6.99 1umyA1 ASN 290 HD22 0.06 -0.07 -0.02 -0.04 7.74 7.67 1umyA1 LEU 291 H -0.00 0.54 -0.31 -0.55 8.37 8.04 1umyA1 LEU 291 HA -0.02 0.01 0.56 -0.75 4.35 4.15 1umyA1 LEU 291 HB2 0.00 -0.06 0.08 -0.04 1.64 1.62 1umyA1 LEU 291 HB3 -0.01 0.13 0.16 -0.04 1.64 1.87 1umyA1 LEU 291 HG -0.03 -0.00 -0.04 -0.04 1.64 1.53 1umyA1 LEU 291 HD13 -0.01 -0.02 0.09 -0.04 0.93 0.95 1umyA1 LEU 291 HD23 -0.00 -0.05 -0.03 -0.04 0.89 0.76 1umyA1 GLY 292 H -0.12 0.55 -0.31 -0.55 8.43 8.00 1umyA1 GLY 292 HA2 -0.17 0.06 0.29 -0.51 4.01 3.68 1umyA1 GLY 292 HA3 -0.08 0.09 0.84 -0.51 4.01 4.35 1umyA1 VAL 293 H -0.06 0.29 -0.09 -0.55 8.24 7.83 1umyA1 VAL 293 HA -0.01 -0.07 0.33 -0.75 4.13 3.64 1umyA1 VAL 293 HB -0.03 -0.02 -0.23 -0.04 2.12 1.80 1umyA1 VAL 293 HG13 0.03 -0.05 -0.36 -0.04 0.97 0.54 1umyA1 VAL 293 HG23 -0.01 0.00 -0.08 -0.04 0.95 0.82 1umyA1 ARG 294 H 0.06 0.31 0.30 -0.55 8.46 8.57 1umyA1 ARG 294 HA 0.02 0.23 0.94 -0.75 4.34 4.78 1umyA1 ARG 294 HB2 0.11 -0.09 0.13 -0.04 1.90 2.01 1umyA1 ARG 294 HB3 0.01 0.05 0.18 -0.04 1.80 2.00 1umyA1 ARG 294 HG2 -0.04 0.22 -0.31 -0.04 1.67 1.50 1umyA1 ARG 294 HG3 0.05 -0.01 0.01 -0.04 1.67 1.68 1umyA1 ARG 294 HD2 0.01 0.11 -0.01 -0.04 3.22 3.29 1umyA1 ARG 294 HD3 -0.05 0.02 0.08 -0.04 3.22 3.24 1umyA1 TYR 295 H 0.13 0.27 0.12 -0.55 8.29 8.25 1umyA1 TYR 295 HA -0.05 0.34 0.86 -0.75 4.56 4.96 1umyA1 TYR 295 HB2 -0.08 0.03 -0.08 -0.04 3.06 2.88 1umyA1 TYR 295 HB3 -0.04 -0.08 0.18 -0.04 2.98 3.00 1umyA1 TYR 295 HD2 -0.10 0.00 -0.37 -0.04 7.15 6.64 1umyA1 TYR 295 HE2 -0.05 -0.05 -0.22 -0.04 6.85 6.49 1umyA1 ILE 296 H -0.01 0.46 -0.04 -0.55 8.25 8.12 1umyA1 ILE 296 HA 0.10 0.15 1.04 -0.75 4.18 4.72 1umyA1 ILE 296 HB -0.01 0.04 0.05 -0.04 1.89 1.93 1umyA1 ILE 296 HG12 -0.03 -0.06 -0.23 -0.04 1.49 1.13 1umyA1 ILE 296 HG13 0.03 -0.15 -0.58 -0.04 1.21 0.47 1umyA1 ILE 296 HG23 -0.06 -0.01 -0.12 -0.04 0.93 0.70 1umyA1 ILE 296 HD13 0.02 0.08 -0.13 -0.04 0.88 0.80 1umyA1 GLY 297 H 0.07 0.70 0.33 -0.55 8.43 8.99 1umyA1 GLY 297 HA2 -0.08 0.20 0.78 -0.51 4.01 4.40 1umyA1 GLY 297 HA3 -0.06 -0.05 0.33 -0.51 4.01 3.71 1umyA1 GLY 298 H -0.43 0.55 0.16 -0.55 8.43 8.17 1umyA1 GLY 298 HA2 -0.99 0.09 0.61 -0.51 4.01 3.21 1umyA1 GLY 298 HA3 -2.99 -0.03 0.17 -0.51 4.01 0.65 1umyA1 CYS 299 H -0.38 0.87 -0.02 -0.55 8.50 8.42 1umyA1 CYS 299 HA -0.18 0.24 0.70 -0.75 4.58 4.58 1umyA1 CYS 299 HB2 -0.23 0.37 -0.03 -0.04 2.97 3.04 1umyA1 CYS 299 HB3 -0.17 -0.14 0.03 -0.04 2.97 2.64 1umyA1 CYS 300 H -0.13 0.07 0.10 -0.55 8.50 7.99 1umyA1 CYS 300 HA -0.12 -0.01 0.42 -0.75 4.58 4.12 1umyA1 CYS 300 HB2 -0.16 -0.09 0.13 -0.04 2.97 2.81 1umyA1 CYS 300 HB3 -0.57 0.10 -0.01 -0.04 2.97 2.44 1umyA1 GLY 301 H 0.23 0.15 0.14 -0.55 8.43 8.40 1umyA1 GLY 301 HA2 0.09 0.08 0.30 -0.51 4.01 3.98 1umyA1 GLY 301 HA3 -0.53 0.05 0.72 -0.51 4.01 3.74 1umyA1 PHE 302 H 0.26 0.45 -0.30 -0.55 8.34 8.20 1umyA1 PHE 302 HA 0.01 0.07 0.49 -0.75 4.62 4.43 1umyA1 PHE 302 HB2 -0.05 0.07 0.05 -0.04 3.15 3.17 1umyA1 PHE 302 HB3 0.05 0.04 -0.10 -0.04 3.06 3.01 1umyA1 PHE 302 HD2 -0.12 -0.01 -0.26 -0.04 7.28 6.84 1umyA1 PHE 302 HE2 -0.17 0.10 -0.42 -0.04 7.38 6.86 1umyA1 PHE 302 HZ -0.25 0.05 -0.12 -0.04 7.32 6.96 1umyA1 GLU 303 H 0.63 0.13 0.23 -0.55 8.60 9.04 1umyA1 GLU 303 HA 0.19 0.19 0.68 -0.75 4.29 4.60 1umyA1 GLU 303 HB2 -0.34 -0.06 0.09 -0.04 2.09 1.74 1umyA1 GLU 303 HB3 0.04 0.04 0.14 -0.04 1.99 2.16 1umyA1 GLU 303 HG2 0.14 0.10 -0.08 -0.04 2.34 2.46 1umyA1 GLU 303 HG3 0.13 0.04 0.01 -0.04 2.34 2.48 1umyA1 PRO 304 HA 0.12 0.08 0.39 -0.51 4.44 4.52 1umyA1 PRO 304 HB2 -0.09 0.02 0.07 -0.04 2.28 2.24 1umyA1 PRO 304 HB3 -0.16 0.22 -0.04 -0.04 2.02 2.00 1umyA1 PRO 304 HG2 -0.28 0.10 0.04 -0.04 2.03 1.85 1umyA1 PRO 304 HG3 -0.79 0.04 -0.04 -0.04 2.03 1.21 1umyA1 PRO 304 HD2 -0.07 0.13 0.17 -0.04 3.68 3.87 1umyA1 PRO 304 HD3 -0.16 0.13 0.16 -0.04 3.65 3.73 1umyA1 TYR 305 H 0.14 0.15 -0.15 -0.55 8.29 7.88 1umyA1 TYR 305 HA -0.21 0.15 0.34 -0.75 4.56 4.08 1umyA1 TYR 305 HB2 -0.39 0.05 0.06 -0.04 3.06 2.74 1umyA1 TYR 305 HB3 -0.30 0.06 0.07 -0.04 2.98 2.76 1umyA1 TYR 305 HD2 -0.41 -0.05 -0.06 -0.04 7.15 6.59 1umyA1 TYR 305 HE2 -0.36 -0.05 -0.01 -0.04 6.85 6.39 1umyA1 HIS 306 H -0.64 0.20 -0.49 -0.55 8.41 6.94 1umyA1 HIS 306 HA -0.50 0.06 0.42 -0.75 4.63 3.86 1umyA1 HIS 306 HB2 -0.26 0.14 0.09 -0.04 3.26 3.19 1umyA1 HIS 306 HB3 -0.78 0.03 -0.06 -0.04 3.20 2.35 1umyA1 HIS 306 HD2 -0.77 -0.02 -0.28 -0.04 6.97 5.85 1umyA1 HIS 306 HE1 -0.29 0.14 0.10 -0.04 7.75 7.66 1umyA1 ILE 307 H 0.15 0.32 -0.12 -0.55 8.25 8.05 1umyA1 ILE 307 HA 0.20 0.05 0.35 -0.75 4.18 4.02 1umyA1 ILE 307 HB 0.22 0.14 0.15 -0.04 1.89 2.36 1umyA1 ILE 307 HG12 0.37 -0.03 -0.09 -0.04 1.49 1.70 1umyA1 ILE 307 HG13 0.26 -0.10 -0.05 -0.04 1.21 1.29 1umyA1 ILE 307 HG23 0.11 0.06 -0.23 -0.04 0.93 0.83 1umyA1 ILE 307 HD13 0.05 0.08 -0.29 -0.04 0.88 0.68 1umyA1 ARG 308 H 0.02 0.37 -0.15 -0.55 8.46 8.14 1umyA1 ARG 308 HA 0.01 0.34 0.43 -0.75 4.34 4.36 1umyA1 ARG 308 HB2 -0.03 -0.01 0.09 -0.04 1.90 1.90 1umyA1 ARG 308 HB3 -0.10 0.03 0.07 -0.04 1.80 1.76 1umyA1 ARG 308 HG2 -0.03 -0.03 0.03 -0.04 1.67 1.60 1umyA1 ARG 308 HG3 -0.03 -0.02 -0.09 -0.04 1.67 1.49 1umyA1 ARG 308 HD2 -0.34 -0.01 -0.09 -0.04 3.22 2.75 1umyA1 ARG 308 HD3 -0.20 -0.01 -0.11 -0.04 3.22 2.87 1umyA1 ALA 309 H -0.05 0.26 -0.67 -0.55 8.40 7.38 1umyA1 ALA 309 HA -0.07 0.03 0.53 -0.75 4.34 4.07 1umyA1 ALA 309 HB3 -0.11 0.03 0.15 -0.04 1.41 1.43 1umyA1 ILE 310 H 0.05 0.40 -0.10 -0.55 8.25 8.05 1umyA1 ILE 310 HA 0.04 -0.02 0.35 -0.75 4.18 3.80 1umyA1 ILE 310 HB 0.05 0.16 0.16 -0.04 1.89 2.22 1umyA1 ILE 310 HG12 0.21 -0.07 -0.04 -0.04 1.49 1.55 1umyA1 ILE 310 HG13 0.20 0.13 0.07 -0.04 1.21 1.57 1umyA1 ILE 310 HG23 0.00 0.02 -0.12 -0.04 0.93 0.79 1umyA1 ILE 310 HD13 0.20 -0.00 -0.19 -0.04 0.88 0.85 1umyA1 ALA 311 H 0.00 0.48 -0.07 -0.55 8.40 8.26 1umyA1 ALA 311 HA -0.08 0.05 0.35 -0.75 4.34 3.90 1umyA1 ALA 311 HB3 -0.04 0.03 0.10 -0.04 1.41 1.46 1umyA1 GLU 312 H -0.01 0.41 -0.27 -0.55 8.60 8.18 1umyA1 GLU 312 HA -0.02 0.07 0.57 -0.75 4.29 4.15 1umyA1 GLU 312 HB2 0.02 0.03 0.18 -0.04 2.09 2.28 1umyA1 GLU 312 HB3 0.05 -0.08 0.07 -0.04 1.99 1.98 1umyA1 GLU 312 HG2 0.04 -0.07 0.05 -0.04 2.34 2.33 1umyA1 GLU 312 HG3 0.02 0.45 0.18 -0.04 2.34 2.95 1umyA1 GLU 313 H 0.01 0.51 -0.14 -0.55 8.60 8.44 1umyA1 GLU 313 HA 0.12 -0.02 0.44 -0.75 4.29 4.08 1umyA1 GLU 313 HB2 0.11 -0.08 0.18 -0.04 2.09 2.26 1umyA1 GLU 313 HB3 0.03 0.16 0.19 -0.04 1.99 2.33 1umyA1 GLU 313 HG2 0.09 0.14 0.06 -0.04 2.34 2.58 1umyA1 GLU 313 HG3 0.02 0.02 -0.24 -0.04 2.34 2.10 1umyA1 LEU 314 H -0.07 0.41 -0.27 -0.55 8.37 7.89 1umyA1 LEU 314 HA -0.20 0.11 0.76 -0.75 4.35 4.26 1umyA1 LEU 314 HB2 -0.13 0.09 0.02 -0.04 1.64 1.58 1umyA1 LEU 314 HB3 -0.24 -0.04 0.12 -0.04 1.64 1.45 1umyA1 LEU 314 HG -0.07 0.12 -0.03 -0.04 1.64 1.61 1umyA1 LEU 314 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.85 1umyA1 LEU 314 HD23 -0.25 0.03 -0.24 -0.04 0.89 0.38 1umyA1 ALA 315 H -0.08 0.27 -0.52 -0.55 8.40 7.52 1umyA1 ALA 315 HA -0.25 0.11 0.47 -0.75 4.34 3.92 1umyA1 ALA 315 HB3 -0.07 -0.00 0.10 -0.04 1.41 1.40 1umyA1 PRO 316 HA -0.02 0.01 0.35 -0.51 4.44 4.27 1umyA1 PRO 316 HB2 -0.05 0.03 0.02 -0.04 2.28 2.23 1umyA1 PRO 316 HB3 -0.02 -0.02 0.05 -0.04 2.02 1.99 1umyA1 PRO 316 HG2 0.01 0.04 0.05 -0.04 2.03 2.08 1umyA1 PRO 316 HG3 0.01 -0.03 0.04 -0.04 2.03 2.01 1umyA1 PRO 316 HD2 -0.05 0.22 -0.22 -0.04 3.68 3.58 1umyA1 PRO 316 HD3 -0.01 0.20 0.07 -0.04 3.65 3.87 1umyA1 GLU 317 H -0.13 0.15 -0.39 -0.55 8.60 7.68 1umyA1 GLU 317 HA -0.04 0.01 0.43 -0.75 4.29 3.93 1umyA1 GLU 317 HB2 -0.28 0.16 0.16 -0.04 2.09 2.09 1umyA1 GLU 317 HB3 -0.10 0.02 0.00 -0.04 1.99 1.87 1umyA1 GLU 317 HG2 -0.85 0.01 0.03 -0.04 2.34 1.48 1umyA1 GLU 317 HG3 -0.13 -0.03 0.02 -0.04 2.34 2.17 1umyA1 ARG 318 H -0.13 0.52 0.07 -0.55 8.46 8.37 1umyA1 ARG 318 HA 0.03 0.08 0.63 -0.75 4.34 4.33 1umyA1 ARG 318 HB2 -0.48 0.03 0.12 -0.04 1.90 1.54 1umyA1 ARG 318 HB3 -0.20 -0.06 0.12 -0.04 1.80 1.62 1umyA1 ARG 318 HG2 -0.04 -0.07 0.04 -0.04 1.67 1.56 1umyA1 ARG 318 HG3 -0.15 0.20 0.06 -0.04 1.67 1.74 1umyA1 ARG 318 HD2 -0.12 -0.08 -0.04 -0.04 3.22 2.94 1umyA1 ARG 318 HD3 -0.34 0.04 -0.04 -0.04 3.22 2.84 1umyA1 GLY 319 H -0.04 0.71 -0.10 -0.55 8.43 8.46 1umyA1 GLY 319 HA2 0.06 -0.02 0.28 -0.51 4.01 3.83 1umyA1 GLY 319 HA3 0.14 0.09 0.59 -0.51 4.01 4.33 1umyA1 PHE 320 H -0.23 0.24 -0.13 -0.55 8.34 7.67 1umyA1 PHE 320 HA 0.01 0.06 0.57 -0.75 4.62 4.51 1umyA1 PHE 320 HB2 0.01 -0.01 0.05 -0.04 3.15 3.16 1umyA1 PHE 320 HB3 0.01 0.09 -0.22 -0.04 3.06 2.90 1umyA1 PHE 320 HD2 0.00 0.11 -0.38 -0.04 7.28 6.98 1umyA1 PHE 320 HE2 -0.00 0.03 -0.05 -0.04 7.38 7.31 1umyA1 PHE 320 HZ -0.01 0.02 -0.01 -0.04 7.32 7.28 1umyA1 LEU 321 H 0.17 0.17 0.13 -0.55 8.37 8.29 1umyA1 LEU 321 HA -0.05 0.20 0.78 -0.75 4.35 4.53 1umyA1 LEU 321 HB2 0.07 -0.05 0.05 -0.04 1.64 1.67 1umyA1 LEU 321 HB3 0.05 0.06 -0.02 -0.04 1.64 1.68 1umyA1 LEU 321 HG 0.02 -0.03 -0.22 -0.04 1.64 1.37 1umyA1 LEU 321 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.85 1umyA1 LEU 321 HD23 0.02 0.02 0.01 -0.04 0.89 0.89 1umyA1 PRO 322 HA 0.18 0.16 0.45 -0.51 4.44 4.72 1umyA1 PRO 322 HB2 0.07 0.10 -0.30 -0.04 2.28 2.11 1umyA1 PRO 322 HB3 0.08 0.05 -0.03 -0.04 2.02 2.08 1umyA1 PRO 322 HG2 0.03 -0.21 -0.06 -0.04 2.03 1.76 1umyA1 PRO 322 HG3 0.02 0.18 0.02 -0.04 2.03 2.21 1umyA1 PRO 322 HD2 0.01 0.01 0.13 -0.04 3.68 3.79 1umyA1 PRO 322 HD3 -0.06 0.22 0.05 -0.04 3.65 3.82 1umyA1 PRO 323 HA 0.05 0.05 0.44 -0.51 4.44 4.47 1umyA1 PRO 323 HB2 0.03 -0.03 0.04 -0.04 2.28 2.28 1umyA1 PRO 323 HB3 0.04 0.02 0.14 -0.04 2.02 2.17 1umyA1 PRO 323 HG2 0.05 0.11 0.30 -0.04 2.03 2.45 1umyA1 PRO 323 HG3 0.04 0.05 0.12 -0.04 2.03 2.20 1umyA1 PRO 323 HD2 0.09 0.14 0.24 -0.04 3.68 4.11 1umyA1 PRO 323 HD3 0.08 0.12 0.19 -0.04 3.65 4.00 1umyA1 ALA 324 H 0.03 0.79 -0.06 -0.55 8.40 8.62 1umyA1 ALA 324 HA 0.01 -0.03 0.25 -0.75 4.34 3.81 1umyA1 ALA 324 HB3 -0.01 -0.01 -0.16 -0.04 1.41 1.18 1umyA1 SER 325 H 0.04 0.51 -0.66 -0.55 8.46 7.80 1umyA1 SER 325 HA 0.10 -0.04 0.29 -0.75 4.49 4.09 1umyA1 SER 325 HB2 0.06 0.26 -0.05 -0.04 3.95 4.17 1umyA1 SER 325 HB3 0.07 -0.08 -0.03 -0.04 3.93 3.85 1umyA1 GLU 326 H 0.04 0.79 -0.35 -0.55 8.60 8.53 1umyA1 GLU 326 HA 0.04 0.01 0.40 -0.75 4.29 3.99 1umyA1 GLU 326 HB2 0.02 0.02 0.05 -0.04 2.09 2.14 1umyA1 GLU 326 HB3 0.02 -0.08 -0.02 -0.04 1.99 1.87 1umyA1 GLU 326 HG2 0.03 -0.07 0.05 -0.04 2.34 2.31 1umyA1 GLU 326 HG3 0.03 0.14 0.11 -0.04 2.34 2.58 1umyA1 LYS 327 H 0.03 0.46 -0.26 -0.55 8.42 8.09 1umyA1 LYS 327 HA 0.03 0.15 0.80 -0.75 4.32 4.55 1umyA1 LYS 327 HB2 -0.01 0.05 0.11 -0.04 1.87 1.98 1umyA1 LYS 327 HB3 -0.00 -0.06 0.18 -0.04 1.79 1.86 1umyA1 LYS 327 HG2 0.00 -0.01 -0.10 -0.04 1.46 1.31 1umyA1 LYS 327 HG3 -0.01 -0.05 -0.01 -0.04 1.46 1.35 1umyA1 LYS 327 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.60 1umyA1 LYS 327 HD3 0.01 0.16 -0.21 -0.04 1.68 1.60 1umyA1 LYS 327 HE2 0.00 0.01 -0.10 -0.04 2.99 2.86 1umyA1 LYS 327 HE3 -0.00 -0.04 -0.04 -0.04 2.99 2.87 1umyA1 HIS 328 H 0.10 0.51 -0.53 -0.55 8.41 7.95 1umyA1 HIS 328 HA -0.03 0.08 0.74 -0.75 4.63 4.67 1umyA1 HIS 328 HB2 -0.04 0.03 -0.24 -0.04 3.26 2.97 1umyA1 HIS 328 HB3 -0.02 0.09 0.03 -0.04 3.20 3.27 1umyA1 HIS 328 HD2 -0.07 0.04 0.09 -0.04 6.97 6.98 1umyA1 HIS 328 HE1 -0.20 -0.01 0.05 -0.04 7.75 7.54 1umyA1 GLY 329 H -1.14 0.31 0.20 -0.55 8.43 7.25 1umyA1 GLY 329 HA2 -0.07 0.24 0.59 -0.51 4.01 4.25 1umyA1 GLY 329 HA3 -0.12 -0.18 0.25 -0.51 4.01 3.45 1umyA1 SER 330 H 0.01 0.13 0.11 -0.55 8.46 8.16 1umyA1 SER 330 HA 0.07 0.20 0.39 -0.75 4.49 4.39 1umyA1 SER 330 HB2 0.11 0.08 0.15 -0.04 3.95 4.25 1umyA1 SER 330 HB3 0.17 -0.20 0.20 -0.04 3.93 4.06 1umyA1 TRP 331 H 0.27 0.11 -0.07 -0.55 7.97 7.73 1umyA1 TRP 331 HA 0.05 0.32 0.91 -0.75 4.62 5.14 1umyA1 TRP 331 HB2 -0.04 -0.10 0.03 -0.04 3.23 3.08 1umyA1 TRP 331 HB3 -0.18 0.05 -0.09 -0.04 3.23 2.97 1umyA1 TRP 331 HD1 0.03 -0.12 -0.33 -0.04 7.22 6.77 1umyA1 TRP 331 HE1 0.08 0.09 -0.05 -0.04 10.20 10.28 1umyA1 TRP 331 HE3 -0.73 -0.02 0.06 -0.04 7.59 6.86 1umyA1 TRP 331 HZ2 0.13 0.06 -0.02 -0.04 7.44 7.58 1umyA1 TRP 331 HZ3 -0.20 0.01 -0.10 -0.04 7.13 6.80 1umyA1 TRP 331 HH2 0.17 0.04 0.01 -0.04 7.19 7.36 1umyA1 GLY 332 H 0.12 0.26 -0.26 -0.55 8.43 8.00 1umyA1 GLY 332 HA2 0.15 0.07 0.22 -0.51 4.01 3.93 1umyA1 GLY 332 HA3 0.36 0.29 0.56 -0.51 4.01 4.71 1umyA1 SER 333 H 0.10 -0.07 -0.46 -0.55 8.46 7.49 1umyA1 SER 333 HA 0.07 0.19 0.30 -0.75 4.49 4.30 1umyA1 SER 333 HB2 0.01 -0.07 0.07 -0.04 3.95 3.93 1umyA1 SER 333 HB3 0.04 0.13 0.04 -0.04 3.93 4.09 1umyA1 GLY 334 H 0.02 0.03 -0.39 -0.55 8.43 7.54 1umyA1 GLY 334 HA2 0.03 0.06 0.32 -0.51 4.01 3.90 1umyA1 GLY 334 HA3 0.03 0.05 0.21 -0.51 4.01 3.80 1umyA1 LEU 335 H 0.07 0.37 -0.88 -0.55 8.37 7.38 1umyA1 LEU 335 HA 0.07 0.13 0.79 -0.75 4.35 4.58 1umyA1 LEU 335 HB2 0.11 0.20 0.05 -0.04 1.64 1.95 1umyA1 LEU 335 HB3 0.03 0.07 0.07 -0.04 1.64 1.76 1umyA1 LEU 335 HG 0.06 -0.04 -0.02 -0.04 1.64 1.59 1umyA1 LEU 335 HD13 0.10 -0.01 -0.25 -0.04 0.93 0.73 1umyA1 LEU 335 HD23 0.26 0.01 -0.05 -0.04 0.89 1.07 1umyA1 ASP 336 H 0.04 0.69 0.14 -0.55 8.40 8.72 1umyA1 ASP 336 HA 0.01 0.01 0.45 -0.75 4.63 4.36 1umyA1 ASP 336 HB2 0.02 -0.07 0.15 -0.04 2.71 2.77 1umyA1 ASP 336 HB3 0.01 -0.06 -0.04 -0.04 2.70 2.57 1umyA1 MET 337 H 0.03 0.02 -0.25 -0.55 8.47 7.73 1umyA1 MET 337 HA 0.00 0.03 0.42 -0.75 4.52 4.22 1umyA1 MET 337 HB2 -0.00 -0.10 0.05 -0.04 2.15 2.06 1umyA1 MET 337 HB3 0.01 -0.02 0.03 -0.04 2.03 2.01 1umyA1 MET 337 HG2 0.03 0.06 -0.09 -0.04 2.63 2.60 1umyA1 MET 337 HG3 0.05 0.03 -0.42 -0.04 2.56 2.18 1umyA1 MET 337 HE3 0.02 0.01 0.01 -0.04 2.10 2.10 1umyA1 HIS 338 H -0.02 0.00 -0.01 -0.55 8.41 7.84 1umyA1 HIS 338 HA -0.06 -0.10 0.37 -0.75 4.63 4.09 1umyA1 HIS 338 HB2 -0.04 0.27 0.32 -0.04 3.26 3.77 1umyA1 HIS 338 HB3 -0.10 0.13 0.21 -0.04 3.20 3.40 1umyA1 HIS 338 HD2 -0.01 0.06 -0.00 -0.04 6.97 6.97 1umyA1 HIS 338 HE1 -0.11 -0.02 -0.01 -0.04 7.75 7.57 1umyA1 THR 339 H -0.24 0.11 0.13 -0.55 8.28 7.74 1umyA1 THR 339 HA -0.08 0.06 0.31 -0.75 4.39 3.93 1umyA1 THR 339 HB -0.10 0.03 0.09 -0.04 4.32 4.29 1umyA1 THR 339 HG23 -0.12 0.00 0.10 -0.04 1.22 1.16 1umyA1 LYS 340 H 0.30 -0.02 -0.61 -0.55 8.42 7.54 1umyA1 LYS 340 HA -0.59 0.16 0.70 -0.75 4.32 3.84 1umyA1 LYS 340 HB2 -0.43 0.02 0.07 -0.04 1.87 1.49 1umyA1 LYS 340 HB3 -1.65 -0.10 0.03 -0.04 1.79 0.03 1umyA1 LYS 340 HG2 -0.01 -0.06 -0.05 -0.04 1.46 1.30 1umyA1 LYS 340 HG3 -0.04 0.03 -0.00 -0.04 1.46 1.41 1umyA1 LYS 340 HD2 -0.11 0.00 -0.00 -0.04 1.69 1.54 1umyA1 LYS 340 HD3 -0.83 0.06 0.02 -0.04 1.68 0.89 1umyA1 LYS 340 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.92 1umyA1 LYS 340 HE3 -0.11 -0.04 -0.17 -0.04 2.99 2.63 1umyA1 PRO 341 HA -0.14 0.20 0.51 -0.51 4.44 4.50 1umyA1 PRO 341 HB2 0.06 -0.03 0.10 -0.04 2.28 2.36 1umyA1 PRO 341 HB3 -0.02 0.06 0.08 -0.04 2.02 2.10 1umyA1 PRO 341 HG2 -0.03 0.02 0.12 -0.04 2.03 2.10 1umyA1 PRO 341 HG3 -0.10 0.13 0.09 -0.04 2.03 2.10 1umyA1 PRO 341 HD2 -0.74 0.01 0.28 -0.04 3.68 3.18 1umyA1 PRO 341 HD3 -0.38 0.38 0.44 -0.04 3.65 4.05 1umyA1 TRP 342 H -0.30 0.15 0.00 -0.55 7.97 7.27 1umyA1 TRP 342 HA -0.06 0.12 0.41 -0.75 4.62 4.33 1umyA1 TRP 342 HB2 -0.04 0.06 0.02 -0.04 3.23 3.22 1umyA1 TRP 342 HB3 -0.03 0.02 0.08 -0.04 3.23 3.26 1umyA1 TRP 342 HD1 -0.05 0.05 -0.23 -0.04 7.22 6.96 1umyA1 TRP 342 HE1 0.00 0.03 -0.04 -0.04 10.20 10.15 1umyA1 TRP 342 HE3 -0.00 0.00 0.07 -0.04 7.59 7.61 1umyA1 TRP 342 HZ2 0.03 0.02 0.00 -0.04 7.44 7.45 1umyA1 TRP 342 HZ3 0.01 0.03 0.04 -0.04 7.13 7.17 1umyA1 TRP 342 HH2 0.02 0.02 0.02 -0.04 7.19 7.21 1umyA1 ILE 343 H -0.64 0.04 -0.48 -0.55 8.25 6.63 1umyA1 ILE 343 HA -0.09 0.10 0.52 -0.75 4.18 3.96 1umyA1 ILE 343 HB -0.67 0.07 0.04 -0.04 1.89 1.29 1umyA1 ILE 343 HG12 -0.02 0.04 -0.03 -0.04 1.49 1.43 1umyA1 ILE 343 HG13 -0.27 -0.12 -0.07 -0.04 1.21 0.72 1umyA1 ILE 343 HG23 -0.50 0.04 -0.09 -0.04 0.93 0.33 1umyA1 ILE 343 HD13 -0.28 -0.01 -0.01 -0.04 0.88 0.55 1umyA1 ARG 344 H -0.21 0.28 -0.16 -0.55 8.46 7.81 1umyA1 ARG 344 HA -0.06 0.37 0.48 -0.75 4.34 4.38 1umyA1 ARG 344 HB2 -0.08 -0.07 0.15 -0.04 1.90 1.86 1umyA1 ARG 344 HB3 -0.04 -0.07 0.10 -0.04 1.80 1.75 1umyA1 ARG 344 HG2 -0.01 0.31 -0.21 -0.04 1.67 1.72 1umyA1 ARG 344 HG3 -0.08 0.31 0.06 -0.04 1.67 1.92 1umyA1 ARG 344 HD2 -0.02 0.30 0.11 -0.04 3.22 3.57 1umyA1 ARG 344 HD3 -0.02 -0.15 -0.18 -0.04 3.22 2.82 1umyA1 ALA 345 H -0.09 0.34 -0.37 -0.55 8.40 7.73 1umyA1 ALA 345 HA -0.07 0.05 0.37 -0.75 4.34 3.93 1umyA1 ALA 345 HB3 -0.04 0.01 0.07 -0.04 1.41 1.41 1umyA1 ARG 346 H -0.20 0.38 -0.93 -0.55 8.46 7.16 1umyA1 ARG 346 HA -1.11 0.07 0.70 -0.75 4.34 3.26 1umyA1 ARG 346 HB2 -0.16 0.24 0.07 -0.04 1.90 2.01 1umyA1 ARG 346 HB3 -0.69 -0.12 0.10 -0.04 1.80 1.05 1umyA1 ARG 346 HG2 -1.44 -0.07 -0.04 -0.04 1.67 0.09 1umyA1 ARG 346 HG3 -0.39 0.25 0.01 -0.04 1.67 1.50 1umyA1 ARG 346 HD2 -0.03 0.03 0.06 -0.04 3.22 3.24 1umyA1 ARG 346 HD3 -0.14 -0.07 0.00 -0.04 3.22 2.97 1umyA1 ALA 347 H -0.05 0.50 -0.31 -0.55 8.40 7.99 1umyA1 ALA 347 HA 0.22 -0.01 0.37 -0.75 4.34 4.17 1umyA1 ALA 347 HB3 0.06 -0.01 -0.06 -0.04 1.41 1.35 1umyA1 ARG 348 H 0.15 0.67 -0.12 -0.55 8.46 8.61 1umyA1 ARG 348 HA 0.06 0.10 0.83 -0.75 4.34 4.57 1umyA1 ARG 348 HB2 0.01 -0.27 -0.07 -0.04 1.90 1.52 1umyA1 ARG 348 HB3 -0.02 -0.02 0.04 -0.04 1.80 1.77 1umyA1 ARG 348 HG2 -0.02 0.10 -0.41 -0.04 1.67 1.30 1umyA1 ARG 348 HG3 -0.06 -0.11 -0.86 -0.04 1.67 0.60 1umyA1 ARG 348 HD2 -0.05 0.07 -0.03 -0.04 3.22 3.17 1umyA1 ARG 348 HD3 -0.04 0.02 0.01 -0.04 3.22 3.17 1umyA1 LYS 349 H -0.10 0.18 0.17 -0.55 8.42 8.13 1umyA1 LYS 349 HA -0.14 0.08 0.47 -0.75 4.32 3.98 1umyA1 LYS 349 HB2 -1.18 0.04 0.13 -0.04 1.87 0.82 1umyA1 LYS 349 HB3 -0.51 -0.03 0.18 -0.04 1.79 1.39 1umyA1 LYS 349 HG2 -0.79 0.01 -0.26 -0.04 1.46 0.39 1umyA1 LYS 349 HG3 -2.59 -0.01 0.00 -0.04 1.46 -1.17 1umyA1 LYS 349 HD2 -1.26 0.03 0.00 -0.04 1.69 0.42 1umyA1 LYS 349 HD3 -0.58 -0.00 0.00 -0.04 1.68 1.06 1umyA1 LYS 349 HE2 -0.41 -0.00 -0.04 -0.04 2.99 2.50 1umyA1 LYS 349 HE3 -0.76 -0.01 -0.03 -0.04 2.99 2.16 1umyA1 GLU 350 H -0.18 0.10 -0.07 -0.55 8.60 7.90 1umyA1 GLU 350 HA -0.17 0.08 0.30 -0.75 4.29 3.74 1umyA1 GLU 350 HB2 -0.07 0.07 -0.07 -0.04 2.09 1.98 1umyA1 GLU 350 HB3 -0.11 0.04 0.07 -0.04 1.99 1.94 1umyA1 GLU 350 HG2 -0.05 -0.06 -0.03 -0.04 2.34 2.16 1umyA1 GLU 350 HG3 -0.06 0.08 0.00 -0.04 2.34 2.32 1umyA1 TYR 351 H 0.02 0.09 -0.47 -0.55 8.29 7.38 1umyA1 TYR 351 HA -0.19 0.06 0.45 -0.75 4.56 4.13 1umyA1 TYR 351 HB2 -0.21 0.01 0.08 -0.04 3.06 2.91 1umyA1 TYR 351 HB3 -0.30 0.15 0.18 -0.04 2.98 2.96 1umyA1 TYR 351 HD2 -1.07 0.02 -0.08 -0.04 7.15 5.97 1umyA1 TYR 351 HE2 -1.20 -0.03 -0.04 -0.04 6.85 5.55 1umyA1 TRP 352 H 0.13 0.45 0.09 -0.55 7.97 8.09 1umyA1 TRP 352 HA -0.09 0.07 0.57 -0.75 4.62 4.42 1umyA1 TRP 352 HB2 -0.59 0.05 0.13 -0.04 3.23 2.78 1umyA1 TRP 352 HB3 -1.61 -0.10 0.06 -0.04 3.23 1.53 1umyA1 TRP 352 HD1 -0.05 0.13 -0.02 -0.04 7.22 7.24 1umyA1 TRP 352 HE1 0.09 0.07 -0.01 -0.04 10.20 10.31 1umyA1 TRP 352 HE3 0.37 -0.01 0.08 -0.04 7.59 7.98 1umyA1 TRP 352 HZ2 0.17 0.02 -0.01 -0.04 7.44 7.58 1umyA1 TRP 352 HZ3 0.32 -0.02 0.01 -0.04 7.13 7.40 1umyA1 TRP 352 HH2 0.26 -0.01 -0.01 -0.04 7.19 7.39 1umyA1 GLN 353 H 0.03 0.68 -0.08 -0.55 8.47 8.55 1umyA1 GLN 353 HA 0.32 0.01 0.46 -0.75 4.36 4.40 1umyA1 GLN 353 HB2 -0.20 -0.06 0.06 -0.04 2.15 1.91 1umyA1 GLN 353 HB3 -0.13 0.05 -0.01 -0.04 2.02 1.88 1umyA1 GLN 353 HG2 0.03 0.02 -0.09 -0.04 2.40 2.32 1umyA1 GLN 353 HG3 0.16 -0.03 0.07 -0.04 2.39 2.54 1umyA1 GLN 353 HE21 -0.08 0.00 -0.03 -0.04 6.97 6.83 1umyA1 GLN 353 HE22 0.09 -0.01 -0.01 -0.04 7.69 7.73 1umyA1 ASN 354 H -0.07 0.24 -0.41 -0.55 8.53 7.73 1umyA1 ASN 354 HA -0.00 0.20 0.97 -0.75 4.76 5.18 1umyA1 ASN 354 HB2 -0.12 0.15 0.08 -0.04 2.88 2.96 1umyA1 ASN 354 HB3 -0.07 -0.08 0.06 -0.04 2.79 2.65 1umyA1 ASN 354 HD21 -0.08 -0.11 -0.04 -0.04 7.03 6.76 1umyA1 ASN 354 HD22 -0.09 0.58 0.14 -0.04 7.74 8.32 1umyA1 LEU 355 H -0.16 0.26 -0.04 -0.55 8.37 7.87 1umyA1 LEU 355 HA -0.21 -0.03 0.42 -0.75 4.35 3.78 1umyA1 LEU 355 HB2 -0.77 0.14 0.14 -0.04 1.64 1.11 1umyA1 LEU 355 HB3 -0.13 -0.01 0.16 -0.04 1.64 1.62 1umyA1 LEU 355 HG -0.05 -0.04 -0.51 -0.04 1.64 1.00 1umyA1 LEU 355 HD13 -0.28 -0.02 -0.03 -0.04 0.93 0.56 1umyA1 LEU 355 HD23 -0.20 -0.02 -0.05 -0.04 0.89 0.58 1umyA1 ARG 356 H -0.06 0.13 0.18 -0.55 8.46 8.15 1umyA1 ARG 356 HA 0.03 0.09 0.60 -0.75 4.34 4.30 1umyA1 ARG 356 HB2 -0.02 -0.07 0.22 -0.04 1.90 2.00 1umyA1 ARG 356 HB3 -0.00 0.02 0.05 -0.04 1.80 1.83 1umyA1 ARG 356 HG2 -0.02 0.13 0.11 -0.04 1.67 1.84 1umyA1 ARG 356 HG3 -0.02 -0.05 0.06 -0.04 1.67 1.62 1umyA1 ARG 356 HD2 0.00 -0.03 0.02 -0.04 3.22 3.17 1umyA1 ARG 356 HD3 0.01 0.07 -0.03 -0.04 3.22 3.22 1umyA1 ILE 357 H 0.09 0.21 0.09 -0.55 8.25 8.10 1umyA1 ILE 357 HA 0.08 -0.00 0.39 -0.75 4.18 3.90 1umyA1 ILE 357 HB 0.15 0.05 0.05 -0.04 1.89 2.10 1umyA1 ILE 357 HG12 0.11 -0.03 0.13 -0.04 1.49 1.67 1umyA1 ILE 357 HG13 0.09 0.04 -0.11 -0.04 1.21 1.18 1umyA1 ILE 357 HG23 0.27 0.03 0.01 -0.04 0.93 1.20 1umyA1 ILE 357 HD13 0.16 -0.00 0.01 -0.04 0.88 1.01 1umyA1 ALA 358 H 0.07 0.06 0.17 -0.55 8.40 8.15 1umyA1 ALA 358 HA 0.03 0.14 0.59 -0.75 4.34 4.35 1umyA1 ALA 358 HB3 0.03 -0.02 0.09 -0.04 1.41 1.47 1umyA1 SER 359 H 0.03 0.10 0.15 -0.55 8.46 8.19 1umyA1 SER 359 HA 0.05 0.25 0.60 -0.75 4.49 4.63 1umyA1 SER 359 HB2 0.04 0.07 0.06 -0.04 3.95 4.09 1umyA1 SER 359 HB3 0.03 0.07 0.07 -0.04 3.93 4.06 1umyA1 GLY 360 H 0.03 0.02 -0.05 -0.55 8.43 7.88 1umyA1 GLY 360 HA2 0.03 -0.01 0.28 -0.51 4.01 3.81 1umyA1 GLY 360 HA3 0.05 0.16 0.44 -0.51 4.01 4.16 1umyA1 ARG 361 H 0.03 0.01 -0.49 -0.55 8.46 7.46 1umyA1 ARG 361 HA 0.07 0.21 0.84 -0.75 4.34 4.71 1umyA1 ARG 361 HB2 0.05 0.03 0.05 -0.04 1.90 2.00 1umyA1 ARG 361 HB3 0.07 -0.06 0.08 -0.04 1.80 1.86 1umyA1 ARG 361 HG2 0.07 0.04 -0.08 -0.04 1.67 1.65 1umyA1 ARG 361 HG3 0.06 0.12 -0.35 -0.04 1.67 1.46 1umyA1 ARG 361 HD2 0.06 0.02 -0.03 -0.04 3.22 3.22 1umyA1 ARG 361 HD3 0.06 -0.03 -0.03 -0.04 3.22 3.18 1umyA1 PRO 362 HA -0.09 0.11 0.42 -0.51 4.44 4.37 1umyA1 PRO 362 HB2 -0.36 0.06 0.04 -0.04 2.28 1.97 1umyA1 PRO 362 HB3 -0.13 -0.01 0.08 -0.04 2.02 1.92 1umyA1 PRO 362 HG2 -0.33 0.04 -0.03 -0.04 2.03 1.68 1umyA1 PRO 362 HG3 -0.10 0.05 0.00 -0.04 2.03 1.94 1umyA1 PRO 362 HD2 0.06 0.22 0.06 -0.04 3.68 3.98 1umyA1 PRO 362 HD3 -0.01 0.06 -0.20 -0.04 3.65 3.45 1umyA1 TYR 363 H 0.10 0.04 -0.51 -0.55 8.29 7.37 1umyA1 TYR 363 HA 0.01 0.18 0.75 -0.75 4.56 4.74 1umyA1 TYR 363 HB2 0.01 -0.01 -0.02 -0.04 3.06 3.00 1umyA1 TYR 363 HB3 0.01 0.01 0.11 -0.04 2.98 3.07 1umyA1 TYR 363 HD2 0.01 0.01 -0.01 -0.04 7.15 7.12 1umyA1 TYR 363 HE2 0.01 -0.00 -0.03 -0.04 6.85 6.79 1umyA1 ASN 364 H 0.05 0.44 -0.17 -0.55 8.53 8.31 1umyA1 ASN 364 HA 0.07 0.18 0.94 -0.75 4.76 5.19 1umyA1 ASN 364 HB2 0.05 0.06 0.10 -0.04 2.88 3.06 1umyA1 ASN 364 HB3 0.05 0.09 0.06 -0.04 2.79 2.95 1umyA1 ASN 364 HD21 0.05 -0.04 -0.04 -0.04 7.03 6.97 1umyA1 ASN 364 HD22 0.05 0.04 -0.01 -0.04 7.74 7.78 1umyA1 PRO 365 HA 0.02 0.10 0.57 -0.51 4.44 4.61 1umyA1 PRO 365 HB2 0.02 -0.05 0.18 -0.04 2.28 2.39 1umyA1 PRO 365 HB3 0.02 0.02 0.12 -0.04 2.02 2.15 1umyA1 PRO 365 HG2 0.03 0.02 -0.09 -0.04 2.03 1.95 1umyA1 PRO 365 HG3 0.03 0.03 0.09 -0.04 2.03 2.14 1umyA1 PRO 365 HD2 0.04 0.06 0.19 -0.04 3.68 3.94 1umyA1 PRO 365 HD3 0.04 0.16 0.19 -0.04 3.65 4.00 1umyA1 SER 366 H 0.02 0.09 0.17 -0.55 8.46 8.20 1umyA1 SER 366 HA 0.03 0.22 0.75 -0.75 4.49 4.73 1umyA1 SER 366 HB2 0.01 0.01 0.11 -0.04 3.95 4.04 1umyA1 SER 366 HB3 0.01 0.02 0.05 -0.04 3.93 3.97 1umyA1 MET 367 H 0.02 0.11 0.01 -0.55 8.47 8.06 1umyA1 MET 367 HA 0.03 0.16 0.67 -0.75 4.52 4.63 1umyA1 MET 367 HB2 0.02 -0.04 -0.06 -0.04 2.15 2.04 1umyA1 MET 367 HB3 0.02 0.03 -0.01 -0.04 2.03 2.03 1umyA1 MET 367 HG2 0.03 0.07 0.03 -0.04 2.63 2.73 1umyA1 MET 367 HG3 0.02 -0.04 -0.40 -0.04 2.56 2.11 1umyA1 MET 367 HE3 0.02 0.00 -0.09 -0.04 2.10 1.99 1umyA1 SER 368 H 0.03 0.22 0.13 -0.55 8.46 8.29 1umyA1 SER 368 HA 0.02 0.15 0.78 -0.75 4.49 4.69 1umyA1 SER 368 HB2 0.03 -0.09 -0.03 -0.04 3.95 3.81 1umyA1 SER 368 HB3 0.03 0.12 -0.03 -0.04 3.93 4.01 1umyA1 LYS 369 H 0.01 0.13 0.14 -0.55 8.42 8.15 1umyA1 LYS 369 HA 0.01 0.13 0.60 -0.75 4.32 4.30 1umyA1 LYS 369 HB2 0.00 -0.02 0.16 -0.04 1.87 1.97 1umyA1 LYS 369 HB3 -0.01 0.10 0.08 -0.04 1.79 1.92 1umyA1 LYS 369 HG2 0.00 -0.08 0.02 -0.04 1.46 1.36 1umyA1 LYS 369 HG3 -0.01 0.00 0.04 -0.04 1.46 1.46 1umyA1 LYS 369 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 1umyA1 LYS 369 HD3 0.00 0.05 0.00 -0.04 1.68 1.70 1umyA1 LYS 369 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.93 1umyA1 LYS 369 HE3 0.00 -0.03 -0.06 -0.04 2.99 2.86 1umyA1 PRO 370 HA 0.01 0.09 0.37 -0.51 4.44 4.40 1umyA1 PRO 370 HB2 -0.00 0.02 0.04 -0.04 2.28 2.30 1umyA1 PRO 370 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.05 1umyA1 PRO 370 HG2 -0.01 -0.14 0.25 -0.04 2.03 2.09 1umyA1 PRO 370 HG3 -0.01 0.07 0.17 -0.04 2.03 2.23 1umyA1 PRO 370 HD2 -0.01 0.06 0.23 -0.04 3.68 3.93 1umyA1 PRO 370 HD3 0.00 0.29 0.37 -0.04 3.65 4.27 1umyA1 ASP 371 H 0.03 0.54 0.31 -0.55 8.40 8.73 1umyA1 ASP 371 HA 0.07 0.16 0.70 -0.75 4.63 4.80 1umyA1 ASP 371 HB2 0.07 0.21 0.21 -0.04 2.71 3.16 1umyA1 ASP 371 HB3 0.15 -0.09 -0.04 -0.04 2.70 2.68 1umyA1 ALA 372 H 0.05 0.01 0.08 -0.55 8.40 7.99 1umyA1 ALA 372 HA 0.13 -0.06 0.37 -0.75 4.34 4.03 1umyA1 ALA 372 HB3 0.03 0.01 0.04 -0.04 1.41 1.46 1umyA1 TRP 373 H 0.36 0.04 0.13 -0.55 7.97 7.95 1umyA1 TRP 373 HA 0.01 0.11 0.58 -0.75 4.62 4.57 1umyA1 TRP 373 HB2 0.02 -0.05 0.15 -0.04 3.23 3.31 1umyA1 TRP 373 HB3 0.02 -0.01 -0.09 -0.04 3.23 3.11 1umyA1 TRP 373 HD1 0.01 0.07 -0.00 -0.04 7.22 7.26 1umyA1 TRP 373 HE1 0.01 0.01 0.02 -0.04 10.20 10.20 1umyA1 TRP 373 HE3 0.01 -0.05 -0.20 -0.04 7.59 7.32 1umyA1 TRP 373 HZ2 0.01 0.00 0.02 -0.04 7.44 7.43 1umyA1 TRP 373 HZ3 0.01 -0.07 -0.15 -0.04 7.13 6.88 1umyA1 TRP 373 HH2 0.01 -0.02 0.01 -0.04 7.19 7.16 1umyA1 GLY 374 H -0.26 0.08 0.23 -0.55 8.43 7.93 1umyA1 GLY 374 HA2 0.06 0.21 0.97 -0.51 4.01 4.75 1umyA1 GLY 374 HA3 -0.04 0.02 0.32 -0.51 4.01 3.80 1umyA1 VAL 375 H -0.22 0.16 0.21 -0.55 8.24 7.84 1umyA1 VAL 375 HA 0.03 0.27 1.11 -0.75 4.13 4.79 1umyA1 VAL 375 HB -0.03 -0.12 -0.04 -0.04 2.12 1.88 1umyA1 VAL 375 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.81 1umyA1 VAL 375 HG23 -0.10 0.02 -0.00 -0.04 0.95 0.82 1umyA1 THR 376 H 0.04 -0.59 0.21 -0.55 8.28 7.40 1umyA1 THR 376 HA 0.03 0.03 0.30 -0.75 4.39 4.00 1umyA1 THR 376 HB 0.31 0.13 0.15 -0.04 4.32 4.87 1umyA1 THR 376 HG23 0.39 -0.02 -0.38 -0.04 1.22 1.17 1umyA1 LYS 377 H 0.06 -0.38 0.13 -0.55 8.42 7.67 1umyA1 LYS 377 HA 0.05 0.16 0.34 -0.75 4.32 4.12 1umyA1 LYS 377 HB2 0.05 0.10 0.17 -0.04 1.87 2.14 1umyA1 LYS 377 HB3 0.03 -0.08 0.19 -0.04 1.79 1.89 1umyA1 LYS 377 HG2 0.03 0.09 0.11 -0.04 1.46 1.65 1umyA1 LYS 377 HG3 0.02 -0.51 0.24 -0.04 1.46 1.18 1umyA1 LYS 377 HD2 0.03 0.03 0.04 -0.04 1.69 1.74 1umyA1 LYS 377 HD3 0.04 0.07 0.04 -0.04 1.68 1.79 1umyA1 LYS 377 HE2 0.04 -0.01 0.04 -0.04 2.99 3.03 1umyA1 LYS 377 HE3 0.03 0.01 0.04 -0.04 2.99 3.03 1umyA1 GLY 378 H 0.02 0.08 0.12 -0.55 8.43 8.11 1umyA1 GLY 378 HA2 0.02 0.09 0.44 -0.51 4.01 4.05 1umyA1 GLY 378 HA3 0.01 -0.02 0.37 -0.51 4.01 3.87 1umyA1 ALA 379 H 0.01 -0.01 -0.14 -0.55 8.40 7.71 1umyA1 ALA 379 HA -0.00 0.04 0.17 -0.75 4.34 3.80 1umyA1 ALA 379 HB3 -0.02 -0.01 0.05 -0.04 1.41 1.39 1umyA1 ALA 380 H -0.03 0.12 -0.04 -0.55 8.40 7.90 1umyA1 ALA 380 HA -0.05 0.08 0.32 -0.75 4.34 3.94 1umyA1 ALA 380 HB3 -0.02 0.08 -0.12 -0.04 1.41 1.31 1umyA1 GLU 381 H 0.02 0.52 0.43 -0.55 8.60 9.03 1umyA1 GLU 381 HA 0.02 0.01 0.34 -0.75 4.29 3.90 1umyA1 GLU 381 HB2 0.02 -0.04 0.33 -0.04 2.09 2.35 1umyA1 GLU 381 HB3 0.02 -0.11 0.12 -0.04 1.99 1.98 1umyA1 GLU 381 HG2 0.03 0.47 0.29 -0.04 2.34 3.09 1umyA1 GLU 381 HG3 0.03 -0.10 0.17 -0.04 2.34 2.40 1umyA1 LEU 382 H 0.01 0.41 0.00 -0.55 8.37 8.24 1umyA1 LEU 382 HA 0.01 -0.11 0.41 -0.75 4.35 3.90 1umyA1 LEU 382 HB2 0.01 0.12 0.10 -0.04 1.64 1.82 1umyA1 LEU 382 HB3 0.00 0.01 -0.07 -0.04 1.64 1.54 1umyA1 LEU 382 HG 0.00 -0.00 -0.11 -0.04 1.64 1.48 1umyA1 LEU 382 HD13 0.00 -0.02 0.23 -0.04 0.93 1.10 1umyA1 LEU 382 HD23 0.00 0.04 -0.01 -0.04 0.89 0.88 1umyA1 MET 383 H -0.01 0.12 -1.01 -0.55 8.47 7.03 1umyA1 MET 383 HA -0.01 -0.06 0.42 -0.75 4.52 4.12 1umyA1 MET 383 HB2 -0.02 -0.18 0.07 -0.04 2.15 1.97 1umyA1 MET 383 HB3 -0.02 0.44 0.21 -0.04 2.03 2.62 1umyA1 MET 383 HG2 -0.04 -0.05 0.11 -0.04 2.63 2.61 1umyA1 MET 383 HG3 -0.02 0.07 0.20 -0.04 2.56 2.77 1umyA1 MET 383 HE3 -0.01 0.00 -0.08 -0.04 2.10 1.97 1umyA1 GLN 384 H -0.00 0.89 -0.26 -0.55 8.47 8.55 1umyA1 GLN 384 HA 0.00 -0.01 0.38 -0.75 4.36 3.98 1umyA1 GLN 384 HB2 0.01 0.24 0.14 -0.04 2.15 2.50 1umyA1 GLN 384 HB3 0.01 0.23 -0.02 -0.04 2.02 2.20 1umyA1 GLN 384 HG2 0.01 -0.04 -0.07 -0.04 2.40 2.26 1umyA1 GLN 384 HG3 0.01 -0.11 -0.10 -0.04 2.39 2.15 1umyA1 GLN 384 HE21 0.01 0.00 0.03 -0.04 6.97 6.97 1umyA1 GLN 384 HE22 0.01 -0.06 0.04 -0.04 7.69 7.64 1umyA1 GLN 385 H 0.00 0.16 0.17 -0.55 8.47 8.27 1umyA1 GLN 385 HA 0.01 0.16 0.58 -0.75 4.36 4.35 1umyA1 GLN 385 HB2 0.01 -0.09 0.21 -0.04 2.15 2.24 1umyA1 GLN 385 HB3 0.01 0.04 0.04 -0.04 2.02 2.06 1umyA1 GLN 385 HG2 0.01 0.02 -0.16 -0.04 2.40 2.23 1umyA1 GLN 385 HG3 0.01 0.03 -0.01 -0.04 2.39 2.37 1umyA1 GLN 385 HE21 0.01 0.03 -0.07 -0.04 6.97 6.90 1umyA1 GLN 385 HE22 0.01 0.02 -0.09 -0.04 7.69 7.59 1umyA1 LYS 386 H 0.00 0.26 0.24 -0.55 8.42 8.38 1umyA1 LYS 386 HA 0.00 0.07 0.42 -0.75 4.32 4.07 1umyA1 LYS 386 HB2 0.00 -0.00 0.14 -0.04 1.87 1.97 1umyA1 LYS 386 HB3 0.00 0.04 0.11 -0.04 1.79 1.90 1umyA1 LYS 386 HG2 0.00 0.02 -0.01 -0.04 1.46 1.43 1umyA1 LYS 386 HG3 0.00 0.02 -0.16 -0.04 1.46 1.28 1umyA1 LYS 386 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 1umyA1 LYS 386 HD3 0.01 -0.06 0.15 -0.04 1.68 1.73 1umyA1 LYS 386 HE2 0.00 -0.05 0.04 -0.04 2.99 2.95 1umyA1 LYS 386 HE3 0.00 0.02 0.01 -0.04 2.99 2.99 1umyA1 GLU 387 H 0.00 0.11 -0.35 -0.55 8.60 7.81 1umyA1 GLU 387 HA 0.00 0.06 0.38 -0.75 4.29 3.98 1umyA1 GLU 387 HB2 -0.00 0.07 -0.01 -0.04 2.09 2.10 1umyA1 GLU 387 HB3 -0.00 0.05 -0.04 -0.04 1.99 1.95 1umyA1 GLU 387 HG2 -0.00 -0.09 -0.00 -0.04 2.34 2.20 1umyA1 GLU 387 HG3 -0.00 0.06 -0.06 -0.04 2.34 2.30 1umyA1 ALA 388 H 0.00 0.39 -0.19 -0.55 8.40 8.05 1umyA1 ALA 388 HA -0.00 0.01 0.42 -0.75 4.34 4.02 1umyA1 ALA 388 HB3 0.00 0.05 0.20 -0.04 1.41 1.62 1umyA1 THR 389 H 0.00 0.62 -0.08 -0.55 8.28 8.27 1umyA1 THR 389 HA 0.01 0.02 0.43 -0.75 4.39 4.09 1umyA1 THR 389 HB 0.01 0.07 0.11 -0.04 4.32 4.46 1umyA1 THR 389 HG23 0.01 -0.01 -0.02 -0.04 1.22 1.15 1umyA1 THR 390 H 0.00 0.56 -0.13 -0.55 8.28 8.16 1umyA1 THR 390 HA 0.01 -0.00 0.45 -0.75 4.39 4.10 1umyA1 THR 390 HB 0.00 0.12 0.19 -0.04 4.32 4.59 1umyA1 THR 390 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.11 1umyA1 GLU 391 H 0.00 0.55 -0.13 -0.55 8.60 8.47 1umyA1 GLU 391 HA -0.01 0.01 0.40 -0.75 4.29 3.95 1umyA1 GLU 391 HB2 -0.01 -0.03 0.11 -0.04 2.09 2.12 1umyA1 GLU 391 HB3 -0.00 0.20 0.21 -0.04 1.99 2.35 1umyA1 GLU 391 HG2 -0.01 0.03 -0.21 -0.04 2.34 2.10 1umyA1 GLU 391 HG3 -0.02 -0.06 -0.04 -0.04 2.34 2.18 1umyA1 GLN 392 H 0.00 0.40 -0.17 -0.55 8.47 8.16 1umyA1 GLN 392 HA 0.00 0.05 0.49 -0.75 4.36 4.15 1umyA1 GLN 392 HB2 0.01 0.08 0.17 -0.04 2.15 2.37 1umyA1 GLN 392 HB3 0.01 -0.03 0.03 -0.04 2.02 1.99 1umyA1 GLN 392 HG2 0.00 0.32 0.12 -0.04 2.40 2.80 1umyA1 GLN 392 HG3 0.00 -0.06 0.02 -0.04 2.39 2.31 1umyA1 GLN 392 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.86 1umyA1 GLN 392 HE22 -0.00 0.07 0.01 -0.04 7.69 7.73 1umyA1 GLN 393 H 0.01 0.59 -0.04 -0.55 8.47 8.49 1umyA1 GLN 393 HA 0.02 0.01 0.43 -0.75 4.36 4.07 1umyA1 GLN 393 HB2 0.02 0.08 0.17 -0.04 2.15 2.37 1umyA1 GLN 393 HB3 0.02 -0.05 0.05 -0.04 2.02 2.01 1umyA1 GLN 393 HG2 0.01 -0.06 0.05 -0.04 2.40 2.36 1umyA1 GLN 393 HG3 0.01 0.35 0.13 -0.04 2.39 2.84 1umyA1 GLN 393 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.88 1umyA1 GLN 393 HE22 0.01 -0.00 -0.00 -0.04 7.69 7.65 1umyA1 LEU 394 H 0.03 0.65 -0.17 -0.55 8.37 8.33 1umyA1 LEU 394 HA 0.08 -0.03 0.39 -0.75 4.35 4.04 1umyA1 LEU 394 HB2 0.04 -0.05 0.09 -0.04 1.64 1.68 1umyA1 LEU 394 HB3 0.01 0.11 0.23 -0.04 1.64 1.95 1umyA1 LEU 394 HG -0.00 0.05 -0.31 -0.04 1.64 1.33 1umyA1 LEU 394 HD13 0.16 -0.02 -0.00 -0.04 0.93 1.03 1umyA1 LEU 394 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.78 1umyA1 ARG 395 H 0.02 0.72 -0.02 -0.55 8.46 8.63 1umyA1 ARG 395 HA -0.01 -0.04 0.36 -0.75 4.34 3.90 1umyA1 ARG 395 HB2 0.01 0.10 0.21 -0.04 1.90 2.18 1umyA1 ARG 395 HB3 0.01 -0.04 0.02 -0.04 1.80 1.75 1umyA1 ARG 395 HG2 -0.07 -0.07 0.06 -0.04 1.67 1.55 1umyA1 ARG 395 HG3 -0.03 0.24 0.10 -0.04 1.67 1.94 1umyA1 ARG 395 HD2 -0.02 -0.06 -0.10 -0.04 3.22 3.01 1umyA1 ARG 395 HD3 -0.01 0.00 0.01 -0.04 3.22 3.17 1umyA1 ALA 396 H 0.05 0.44 -0.40 -0.55 8.40 7.94 1umyA1 ALA 396 HA 0.05 -0.01 0.38 -0.75 4.34 4.00 1umyA1 ALA 396 HB3 0.03 0.03 0.13 -0.04 1.41 1.56 1umyA1 LEU 397 H 0.09 0.41 -0.01 -0.55 8.37 8.31 1umyA1 LEU 397 HA 0.02 -0.07 0.35 -0.75 4.35 3.89 1umyA1 LEU 397 HB2 0.12 0.15 0.17 -0.04 1.64 2.03 1umyA1 LEU 397 HB3 0.01 -0.07 0.05 -0.04 1.64 1.58 1umyA1 LEU 397 HG 0.01 -0.06 0.07 -0.04 1.64 1.62 1umyA1 LEU 397 HD13 0.04 0.01 0.03 -0.04 0.93 0.96 1umyA1 LEU 397 HD23 0.03 -0.04 0.01 -0.04 0.89 0.85 1umyA1 PHE 398 H 0.28 0.26 -0.79 -0.55 8.34 7.53 1umyA1 PHE 398 HA 0.00 -0.12 0.39 -0.75 4.62 4.14 1umyA1 PHE 398 HB2 0.00 0.18 0.12 -0.04 3.15 3.41 1umyA1 PHE 398 HB3 0.00 -0.10 0.08 -0.04 3.06 3.01 1umyA1 PHE 398 HD2 0.00 0.08 -0.04 -0.04 7.28 7.28 1umyA1 PHE 398 HE2 0.00 -0.06 -0.03 -0.04 7.38 7.24 1umyA1 PHE 398 HZ 0.00 -0.07 -0.03 -0.04 7.32 7.19