============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. TYR 4 0.840 -16.169 -4.846 17.708 -99.200 -91.000 PHE 30 1.000 -23.785 -9.687 34.735 -99.200 -91.000 HIS 32 0.900 -15.818 -4.490 28.396 -99.200 -91.000 PHE 36 1.000 -17.200 3.113 21.623 -99.200 -91.000 PHE 42 1.000 -21.662 7.039 13.318 -99.200 -91.000 HIS 51 0.900 -22.965 -2.796 3.678 -99.200 -91.000 HIS 57 0.900 -34.266 3.400 5.469 -99.200 -91.000 TRP 61 1.040 -40.169 0.553 12.239 -99.200 -91.000 TRP6 61 1.020 -39.323 -1.214 13.548 -99.200 -91.000 PHE 62 1.000 -35.797 0.699 17.199 -99.200 -91.000 TYR 71 0.840 -39.507 3.622 7.510 -99.200 -91.000 HIS 73 0.900 -41.043 -6.388 5.016 -99.200 -91.000 TRP 80 1.040 -36.347 -4.983 13.648 -99.200 -91.000 TRP6 80 1.020 -36.418 -5.745 15.872 -99.200 -91.000 TRP 83 1.040 -36.517 -11.243 16.033 -99.200 -91.000 TRP6 83 1.020 -36.237 -12.993 17.568 -99.200 -91.000 TYR 94 0.840 -35.650 -2.424 21.119 -99.200 -91.000 TRP 98 1.040 -37.045 3.807 22.503 -99.200 -91.000 TRP6 98 1.020 -35.520 4.480 20.830 -99.200 -91.000 TRP 101 1.040 -44.399 3.086 30.404 -99.200 -91.000 TRP6 101 1.020 -42.475 1.813 30.765 -99.200 -91.000 HIS 108 0.900 -51.353 4.734 25.349 -99.200 -91.000 TRP 133 1.040 -37.143 -4.990 31.920 -99.200 -91.000 TRP6 133 1.020 -36.244 -6.622 30.447 -99.200 -91.000 HIS 147 0.900 -31.626 -1.289 21.278 -99.200 -91.000 PHE 149 1.000 -32.425 2.868 32.863 -99.200 -91.000 PHE 150 1.000 -32.164 5.713 25.020 -99.200 -91.000 PHE 152 1.000 -30.132 10.935 25.445 -99.200 -91.000 TYR 153 0.840 -23.075 14.132 32.937 -99.200 -91.000 TYR 164 0.840 -27.576 -2.969 31.923 -99.200 -91.000 PHE 171 1.000 -17.804 -11.442 13.623 -99.200 -91.000 PHE 176 1.000 -28.224 -2.838 13.376 -99.200 -91.000 TYR 181 0.840 -29.041 3.074 21.669 -99.200 -91.000 HIS 186 0.900 -22.893 12.382 16.191 -99.200 -91.000 PHE 199 1.000 -23.315 4.491 22.925 -99.200 -91.000 TRP 201 1.040 -22.562 -1.376 24.594 -99.200 -91.000 TRP6 201 1.020 -21.491 -3.258 25.518 -99.200 -91.000 HIS 207 0.900 -24.020 -13.288 24.103 -99.200 -91.000 TYR 209 0.840 -24.420 -16.691 19.792 -99.200 -91.000 HIS 212 0.900 -20.958 -15.825 15.177 -99.200 -91.000 HIS 217 0.900 -9.165 -16.862 17.191 -99.200 -91.000 PHE 240 1.000 -40.865 12.830 17.912 -99.200 -91.000 TYR 242 0.840 -33.097 14.489 12.540 -99.200 -91.000 PHE 244 1.000 -30.861 6.052 3.649 -99.200 -91.000 PHE 247 1.000 -29.530 10.900 9.779 -99.200 -91.000 TYR 252 0.840 -17.047 2.440 7.221 -99.200 -91.000 HIS 255 0.900 -8.630 -3.752 7.807 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bduA1 MET 1 HA 0.10 0.07 0.22 -0.75 4.52 4.15 1bduA1 MET 1 HB2 0.17 -0.12 -0.03 -0.04 2.15 2.13 1bduA1 MET 1 HB3 0.19 -0.06 -0.08 -0.04 2.03 2.04 1bduA1 MET 1 HG2 0.06 0.13 -0.04 -0.04 2.63 2.74 1bduA1 MET 1 HG3 -0.01 -0.07 -0.10 -0.04 2.56 2.34 1bduA1 MET 1 HE3 -0.28 0.02 -0.17 -0.04 2.10 1.63 1bduA1 LYS 2 H 0.09 0.20 0.09 -0.55 8.42 8.25 1bduA1 LYS 2 HA 0.06 0.13 0.38 -0.75 4.32 4.13 1bduA1 LYS 2 HB2 0.05 0.08 0.16 -0.04 1.87 2.13 1bduA1 LYS 2 HB3 0.06 -0.06 0.17 -0.04 1.79 1.91 1bduA1 LYS 2 HG2 0.03 -0.02 -0.14 -0.04 1.46 1.28 1bduA1 LYS 2 HG3 0.03 0.05 0.05 -0.04 1.46 1.55 1bduA1 LYS 2 HD2 0.03 0.04 0.03 -0.04 1.69 1.75 1bduA1 LYS 2 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 1bduA1 LYS 2 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 1bduA1 LYS 2 HE3 0.01 0.01 0.00 -0.04 2.99 2.98 1bduA1 GLN 3 H 0.10 0.12 -0.11 -0.55 8.47 8.04 1bduA1 GLN 3 HA 0.03 0.08 0.27 -0.75 4.36 3.99 1bduA1 GLN 3 HB2 0.12 -0.01 -0.00 -0.04 2.15 2.22 1bduA1 GLN 3 HB3 -0.06 0.00 0.04 -0.04 2.02 1.96 1bduA1 GLN 3 HG2 -0.39 0.06 0.05 -0.04 2.40 2.08 1bduA1 GLN 3 HG3 -0.09 0.01 0.07 -0.04 2.39 2.34 1bduA1 GLN 3 HE21 0.18 0.00 0.04 -0.04 6.97 7.15 1bduA1 GLN 3 HE22 -0.23 0.26 0.14 -0.04 7.69 7.81 1bduA1 TYR 4 H 0.26 0.13 -0.35 -0.55 8.29 7.77 1bduA1 TYR 4 HA -0.02 -0.00 0.38 -0.75 4.56 4.16 1bduA1 TYR 4 HB2 0.03 -0.07 0.01 -0.04 3.06 2.98 1bduA1 TYR 4 HB3 0.01 0.26 0.11 -0.04 2.98 3.32 1bduA1 TYR 4 HD2 -0.10 0.04 -0.06 -0.04 7.15 6.98 1bduA1 TYR 4 HE2 -0.15 0.06 -0.04 -0.04 6.85 6.68 1bduA1 LEU 5 H 0.08 0.72 0.02 -0.55 8.37 8.64 1bduA1 LEU 5 HA -0.20 -0.02 0.48 -0.75 4.35 3.85 1bduA1 LEU 5 HB2 0.01 0.04 0.10 -0.04 1.64 1.76 1bduA1 LEU 5 HB3 -0.03 0.02 0.05 -0.04 1.64 1.64 1bduA1 LEU 5 HG 0.11 0.15 -0.01 -0.04 1.64 1.85 1bduA1 LEU 5 HD13 0.04 0.00 -0.05 -0.04 0.93 0.87 1bduA1 LEU 5 HD23 0.00 -0.02 -0.08 -0.04 0.89 0.76 1bduA1 GLU 6 H -0.01 0.59 -0.13 -0.55 8.60 8.51 1bduA1 GLU 6 HA -0.02 0.03 0.46 -0.75 4.29 4.01 1bduA1 GLU 6 HB2 0.02 0.09 0.14 -0.04 2.09 2.30 1bduA1 GLU 6 HB3 0.02 -0.05 0.02 -0.04 1.99 1.95 1bduA1 GLU 6 HG2 0.00 -0.03 0.02 -0.04 2.34 2.30 1bduA1 GLU 6 HG3 0.01 0.14 0.08 -0.04 2.34 2.53 1bduA1 LEU 7 H -0.06 0.50 -0.14 -0.55 8.37 8.12 1bduA1 LEU 7 HA -0.19 0.02 0.51 -0.75 4.35 3.94 1bduA1 LEU 7 HB2 -0.11 0.01 0.06 -0.04 1.64 1.55 1bduA1 LEU 7 HB3 -0.17 0.14 0.17 -0.04 1.64 1.74 1bduA1 LEU 7 HG -0.24 -0.02 -0.24 -0.04 1.64 1.10 1bduA1 LEU 7 HD13 -0.64 -0.02 -0.07 -0.04 0.93 0.17 1bduA1 LEU 7 HD23 -0.18 -0.02 -0.11 -0.04 0.89 0.53 1bduA1 MET 8 H -0.28 0.62 -0.05 -0.55 8.47 8.21 1bduA1 MET 8 HA -0.18 -0.07 0.29 -0.75 4.52 3.80 1bduA1 MET 8 HB2 -0.25 0.14 0.19 -0.04 2.15 2.19 1bduA1 MET 8 HB3 -0.15 -0.01 -0.06 -0.04 2.03 1.77 1bduA1 MET 8 HG2 -0.21 -0.13 -0.04 -0.04 2.63 2.21 1bduA1 MET 8 HG3 -0.69 0.08 -0.04 -0.04 2.56 1.86 1bduA1 MET 8 HE3 -0.23 0.03 -0.12 -0.04 2.10 1.74 1bduA1 GLN 9 H -0.11 0.67 -0.15 -0.55 8.47 8.33 1bduA1 GLN 9 HA -0.06 -0.02 0.41 -0.75 4.36 3.94 1bduA1 GLN 9 HB2 -0.05 0.19 0.20 -0.04 2.15 2.46 1bduA1 GLN 9 HB3 -0.03 -0.02 -0.06 -0.04 2.02 1.87 1bduA1 GLN 9 HG2 -0.04 0.02 0.04 -0.04 2.40 2.37 1bduA1 GLN 9 HG3 -0.02 -0.00 0.00 -0.04 2.39 2.34 1bduA1 GLN 9 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.92 1bduA1 GLN 9 HE22 0.00 0.04 -0.01 -0.04 7.69 7.68 1bduA1 LYS 10 H -0.07 0.52 -0.21 -0.55 8.42 8.10 1bduA1 LYS 10 HA -0.02 -0.00 0.43 -0.75 4.32 3.98 1bduA1 LYS 10 HB2 -0.03 0.14 0.15 -0.04 1.87 2.09 1bduA1 LYS 10 HB3 -0.11 0.06 0.14 -0.04 1.79 1.84 1bduA1 LYS 10 HG2 -0.00 -0.03 -0.11 -0.04 1.46 1.27 1bduA1 LYS 10 HG3 0.02 -0.02 0.03 -0.04 1.46 1.44 1bduA1 LYS 10 HD2 0.12 -0.01 -0.02 -0.04 1.69 1.74 1bduA1 LYS 10 HD3 -0.05 -0.03 -0.03 -0.04 1.68 1.53 1bduA1 LYS 10 HE2 0.07 -0.00 -0.04 -0.04 2.99 2.98 1bduA1 LYS 10 HE3 0.09 -0.02 -0.01 -0.04 2.99 3.02 1bduA1 VAL 11 H -0.08 0.57 -0.15 -0.55 8.24 8.03 1bduA1 VAL 11 HA -0.02 -0.00 0.37 -0.75 4.13 3.72 1bduA1 VAL 11 HB -0.05 0.09 0.06 -0.04 2.12 2.18 1bduA1 VAL 11 HG13 -0.00 -0.06 -0.12 -0.04 0.97 0.75 1bduA1 VAL 11 HG23 -0.07 0.06 -0.10 -0.04 0.95 0.79 1bduA1 LEU 12 H -0.05 0.52 -0.11 -0.55 8.37 8.18 1bduA1 LEU 12 HA -0.02 -0.03 0.44 -0.75 4.35 3.99 1bduA1 LEU 12 HB2 -0.04 0.13 0.19 -0.04 1.64 1.88 1bduA1 LEU 12 HB3 -0.01 -0.02 -0.04 -0.04 1.64 1.52 1bduA1 LEU 12 HG -0.11 0.06 0.00 -0.04 1.64 1.56 1bduA1 LEU 12 HD13 -0.23 -0.02 -0.08 -0.04 0.93 0.56 1bduA1 LEU 12 HD23 -0.08 -0.03 -0.01 -0.04 0.89 0.72 1bduA1 ASP 13 H -0.01 0.63 0.02 -0.55 8.40 8.49 1bduA1 ASP 13 HA 0.01 0.05 0.60 -0.75 4.63 4.53 1bduA1 ASP 13 HB2 0.00 0.02 0.04 -0.04 2.71 2.73 1bduA1 ASP 13 HB3 0.01 -0.06 0.01 -0.04 2.70 2.61 1bduA1 GLU 14 H -0.00 0.53 -0.13 -0.55 8.60 8.45 1bduA1 GLU 14 HA 0.01 0.22 1.11 -0.75 4.29 4.87 1bduA1 GLU 14 HB2 0.01 0.20 0.08 -0.04 2.09 2.34 1bduA1 GLU 14 HB3 0.02 -0.10 0.05 -0.04 1.99 1.92 1bduA1 GLU 14 HG2 0.01 0.03 -0.05 -0.04 2.34 2.29 1bduA1 GLU 14 HG3 0.01 -0.06 -0.18 -0.04 2.34 2.08 1bduA1 GLY 15 H 0.00 0.48 0.02 -0.55 8.43 8.39 1bduA1 GLY 15 HA2 0.02 0.12 0.25 -0.51 4.01 3.89 1bduA1 GLY 15 HA3 0.01 -0.07 0.18 -0.51 4.01 3.62 1bduA1 THR 16 H 0.02 0.53 0.39 -0.55 8.28 8.67 1bduA1 THR 16 HA 0.00 0.16 0.84 -0.75 4.39 4.64 1bduA1 THR 16 HB 0.01 -0.02 0.11 -0.04 4.32 4.37 1bduA1 THR 16 HG23 -0.00 0.02 -0.05 -0.04 1.22 1.14 1bduA1 GLN 17 H -0.00 0.13 0.17 -0.55 8.47 8.22 1bduA1 GLN 17 HA -0.02 0.28 0.79 -0.75 4.36 4.65 1bduA1 GLN 17 HB2 -0.01 -0.02 0.23 -0.04 2.15 2.31 1bduA1 GLN 17 HB3 -0.01 -0.04 0.08 -0.04 2.02 2.01 1bduA1 GLN 17 HG2 -0.01 0.02 0.03 -0.04 2.40 2.40 1bduA1 GLN 17 HG3 -0.00 0.05 0.08 -0.04 2.39 2.47 1bduA1 GLN 17 HE21 0.00 -0.02 0.02 -0.04 6.97 6.93 1bduA1 GLN 17 HE22 0.00 0.08 0.03 -0.04 7.69 7.76 1bduA1 LYS 18 H -0.04 0.66 0.42 -0.55 8.42 8.90 1bduA1 LYS 18 HA -0.03 0.13 0.83 -0.75 4.32 4.49 1bduA1 LYS 18 HB2 -0.03 0.05 -0.18 -0.04 1.87 1.67 1bduA1 LYS 18 HB3 -0.07 -0.06 -0.03 -0.04 1.79 1.59 1bduA1 LYS 18 HG2 -0.06 0.13 -0.14 -0.04 1.46 1.34 1bduA1 LYS 18 HG3 -0.04 -0.02 0.05 -0.04 1.46 1.41 1bduA1 LYS 18 HD2 -0.03 0.02 -0.11 -0.04 1.69 1.53 1bduA1 LYS 18 HD3 -0.05 -0.05 -0.12 -0.04 1.68 1.42 1bduA1 LYS 18 HE2 -0.05 0.01 -0.02 -0.04 2.99 2.89 1bduA1 LYS 18 HE3 -0.06 -0.01 -0.06 -0.04 2.99 2.82 1bduA1 ASN 19 H -0.03 0.15 0.13 -0.55 8.53 8.23 1bduA1 ASN 19 HA -0.04 0.14 1.07 -0.75 4.76 5.18 1bduA1 ASN 19 HB2 -0.01 -0.04 0.11 -0.04 2.88 2.90 1bduA1 ASN 19 HB3 -0.00 0.11 0.00 -0.04 2.79 2.86 1bduA1 ASN 19 HD21 0.00 -0.08 -0.06 -0.04 7.03 6.85 1bduA1 ASN 19 HD22 0.01 0.10 -0.07 -0.04 7.74 7.74 1bduA1 ASP 20 H -0.00 0.62 0.14 -0.55 8.40 8.60 1bduA1 ASP 20 HA -0.01 0.11 0.62 -0.75 4.63 4.59 1bduA1 ASP 20 HB2 -0.00 -0.01 -0.01 -0.04 2.71 2.64 1bduA1 ASP 20 HB3 0.07 0.37 0.08 -0.04 2.70 3.18 1bduA1 ARG 21 H 0.07 0.13 0.05 -0.55 8.46 8.16 1bduA1 ARG 21 HA 0.04 -0.00 0.28 -0.75 4.34 3.91 1bduA1 ARG 21 HB2 0.09 -0.01 0.16 -0.04 1.90 2.10 1bduA1 ARG 21 HB3 0.07 0.07 0.05 -0.04 1.80 1.94 1bduA1 ARG 21 HG2 0.07 0.03 0.05 -0.04 1.67 1.78 1bduA1 ARG 21 HG3 0.09 -0.06 0.10 -0.04 1.67 1.76 1bduA1 ARG 21 HD2 0.10 0.05 0.02 -0.04 3.22 3.34 1bduA1 ARG 21 HD3 0.11 0.01 0.02 -0.04 3.22 3.32 1bduA1 THR 22 H 0.03 0.13 0.18 -0.55 8.28 8.07 1bduA1 THR 22 HA 0.02 0.01 0.31 -0.75 4.39 3.98 1bduA1 THR 22 HB 0.03 0.09 0.02 -0.04 4.32 4.42 1bduA1 THR 22 HG23 0.02 -0.00 0.09 -0.04 1.22 1.28 1bduA1 GLY 23 H 0.04 0.39 -0.49 -0.55 8.43 7.82 1bduA1 GLY 23 HA2 0.03 0.18 0.87 -0.51 4.01 4.57 1bduA1 GLY 23 HA3 0.04 -0.06 0.16 -0.51 4.01 3.64 1bduA1 THR 24 H 0.08 0.10 0.04 -0.55 8.28 7.95 1bduA1 THR 24 HA 0.05 0.06 0.34 -0.75 4.39 4.09 1bduA1 THR 24 HB 0.33 0.00 0.07 -0.04 4.32 4.69 1bduA1 THR 24 HG23 0.11 0.07 0.12 -0.04 1.22 1.48 1bduA1 GLY 25 H 0.03 0.06 0.24 -0.55 8.43 8.21 1bduA1 GLY 25 HA2 -0.02 0.16 0.70 -0.51 4.01 4.34 1bduA1 GLY 25 HA3 -0.01 0.04 0.37 -0.51 4.01 3.90 1bduA1 THR 26 H -0.08 0.74 0.37 -0.55 8.28 8.76 1bduA1 THR 26 HA -0.16 0.07 0.94 -0.75 4.39 4.48 1bduA1 THR 26 HB -0.26 0.01 -0.10 -0.04 4.32 3.93 1bduA1 THR 26 HG23 -0.77 -0.03 -0.28 -0.04 1.22 0.10 1bduA1 LEU 27 H -0.06 0.60 0.27 -0.55 8.37 8.63 1bduA1 LEU 27 HA -0.02 0.23 0.65 -0.75 4.35 4.46 1bduA1 LEU 27 HB2 -0.01 -0.12 0.16 -0.04 1.64 1.63 1bduA1 LEU 27 HB3 -0.00 0.17 -0.04 -0.04 1.64 1.72 1bduA1 LEU 27 HG -0.01 -0.13 -0.07 -0.04 1.64 1.39 1bduA1 LEU 27 HD13 -0.00 0.03 -0.02 -0.04 0.93 0.90 1bduA1 LEU 27 HD23 -0.00 0.06 -0.09 -0.04 0.89 0.82 1bduA1 SER 28 H 0.00 0.66 0.12 -0.55 8.46 8.69 1bduA1 SER 28 HA 0.07 0.24 1.13 -0.75 4.49 5.18 1bduA1 SER 28 HB2 -0.01 -0.09 -0.26 -0.04 3.95 3.54 1bduA1 SER 28 HB3 0.00 0.08 0.03 -0.04 3.93 4.00 1bduA1 ILE 29 H 0.09 0.71 0.37 -0.55 8.25 8.88 1bduA1 ILE 29 HA 0.09 0.20 0.94 -0.75 4.18 4.66 1bduA1 ILE 29 HB 0.07 0.06 0.01 -0.04 1.89 1.99 1bduA1 ILE 29 HG12 0.03 0.08 0.05 -0.04 1.49 1.61 1bduA1 ILE 29 HG13 0.08 -0.09 -0.14 -0.04 1.21 1.02 1bduA1 ILE 29 HG23 0.03 0.01 -0.26 -0.04 0.93 0.67 1bduA1 ILE 29 HD13 -0.04 0.01 -0.16 -0.04 0.88 0.65 1bduA1 PHE 30 H 0.20 0.21 0.13 -0.55 8.34 8.33 1bduA1 PHE 30 HA 0.04 0.32 0.97 -0.75 4.62 5.20 1bduA1 PHE 30 HB2 0.02 -0.04 -0.09 -0.04 3.15 3.01 1bduA1 PHE 30 HB3 0.02 0.01 0.12 -0.04 3.06 3.16 1bduA1 PHE 30 HD2 0.02 0.01 -0.23 -0.04 7.28 7.03 1bduA1 PHE 30 HE2 0.01 -0.03 -0.01 -0.04 7.38 7.31 1bduA1 PHE 30 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.25 1bduA1 GLY 31 H -0.40 0.40 0.18 -0.55 8.43 8.07 1bduA1 GLY 31 HA2 -0.41 0.08 0.53 -0.51 4.01 3.70 1bduA1 GLY 31 HA3 -0.30 0.08 0.80 -0.51 4.01 4.08 1bduA1 HIS 32 H -0.16 0.38 0.33 -0.55 8.41 8.41 1bduA1 HIS 32 HA -0.04 0.16 0.51 -0.75 4.63 4.52 1bduA1 HIS 32 HB2 0.06 0.10 -0.23 -0.04 3.26 3.16 1bduA1 HIS 32 HB3 0.23 -0.12 -0.03 -0.04 3.20 3.24 1bduA1 HIS 32 HD2 0.40 -0.08 -0.26 -0.04 6.97 6.98 1bduA1 HIS 32 HE1 0.01 0.01 -0.04 -0.04 7.75 7.69 1bduA1 GLN 33 H -0.53 0.25 0.15 -0.55 8.47 7.79 1bduA1 GLN 33 HA -0.11 0.37 1.04 -0.75 4.36 4.91 1bduA1 GLN 33 HB2 -0.19 -0.02 -0.12 -0.04 2.15 1.78 1bduA1 GLN 33 HB3 -0.19 -0.02 0.07 -0.04 2.02 1.83 1bduA1 GLN 33 HG2 -0.15 -0.01 -0.22 -0.04 2.40 1.97 1bduA1 GLN 33 HG3 -0.17 0.04 -0.09 -0.04 2.39 2.13 1bduA1 GLN 33 HE21 -0.11 0.00 -0.08 -0.04 6.97 6.74 1bduA1 GLN 33 HE22 -0.13 -0.01 -0.11 -0.04 7.69 7.40 1bduA1 MET 34 H 0.09 0.62 0.35 -0.55 8.47 8.99 1bduA1 MET 34 HA -0.16 0.22 0.98 -0.75 4.52 4.81 1bduA1 MET 34 HB2 0.01 -0.06 -0.02 -0.04 2.15 2.04 1bduA1 MET 34 HB3 -0.32 -0.02 0.03 -0.04 2.03 1.68 1bduA1 MET 34 HG2 0.18 0.11 -0.21 -0.04 2.63 2.67 1bduA1 MET 34 HG3 0.47 -0.02 -0.23 -0.04 2.56 2.75 1bduA1 MET 34 HE3 -0.02 -0.01 -0.14 -0.04 2.10 1.89 1bduA1 ARG 35 H -0.34 0.21 0.17 -0.55 8.46 7.95 1bduA1 ARG 35 HA -0.21 0.30 1.15 -0.75 4.34 4.82 1bduA1 ARG 35 HB2 -0.15 0.00 -0.10 -0.04 1.90 1.61 1bduA1 ARG 35 HB3 -0.16 -0.01 0.07 -0.04 1.80 1.65 1bduA1 ARG 35 HG2 -0.05 -0.02 -0.38 -0.04 1.67 1.17 1bduA1 ARG 35 HG3 -0.07 0.01 -0.13 -0.04 1.67 1.44 1bduA1 ARG 35 HD2 -0.06 -0.00 -0.10 -0.04 3.22 3.01 1bduA1 ARG 35 HD3 -0.03 -0.00 -0.12 -0.04 3.22 3.02 1bduA1 PHE 36 H 0.07 0.73 0.31 -0.55 8.34 8.90 1bduA1 PHE 36 HA 0.03 0.15 0.96 -0.75 4.62 5.01 1bduA1 PHE 36 HB2 0.16 -0.05 0.23 -0.04 3.15 3.45 1bduA1 PHE 36 HB3 0.05 0.09 0.00 -0.04 3.06 3.16 1bduA1 PHE 36 HD2 0.07 0.09 -0.04 -0.04 7.28 7.37 1bduA1 PHE 36 HE2 0.04 -0.06 -0.12 -0.04 7.38 7.20 1bduA1 PHE 36 HZ -0.01 -0.03 -0.15 -0.04 7.32 7.09 1bduA1 ASN 37 H 0.10 0.21 0.10 -0.55 8.53 8.38 1bduA1 ASN 37 HA 0.09 0.14 0.77 -0.75 4.76 5.01 1bduA1 ASN 37 HB2 0.04 0.02 0.06 -0.04 2.88 2.96 1bduA1 ASN 37 HB3 0.06 0.01 0.21 -0.04 2.79 3.03 1bduA1 ASN 37 HD21 0.04 0.06 -0.03 -0.04 7.03 7.05 1bduA1 ASN 37 HD22 0.04 0.02 -0.01 -0.04 7.74 7.75 1bduA1 LEU 38 H 0.11 0.72 0.28 -0.55 8.37 8.94 1bduA1 LEU 38 HA 0.13 0.19 0.25 -0.75 4.35 4.17 1bduA1 LEU 38 HB2 0.01 0.06 -0.02 -0.04 1.64 1.66 1bduA1 LEU 38 HB3 0.09 -0.02 0.07 -0.04 1.64 1.74 1bduA1 LEU 38 HG 0.15 0.06 0.12 -0.04 1.64 1.93 1bduA1 LEU 38 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.83 1bduA1 LEU 38 HD23 0.10 -0.02 -0.00 -0.04 0.89 0.93 1bduA1 GLN 39 H 0.07 0.06 -0.35 -0.55 8.47 7.71 1bduA1 GLN 39 HA 0.08 0.11 0.63 -0.75 4.36 4.43 1bduA1 GLN 39 HB2 0.05 -0.00 0.07 -0.04 2.15 2.23 1bduA1 GLN 39 HB3 0.05 -0.00 -0.12 -0.04 2.02 1.90 1bduA1 GLN 39 HG2 0.04 -0.03 0.01 -0.04 2.40 2.39 1bduA1 GLN 39 HG3 0.05 0.01 0.12 -0.04 2.39 2.53 1bduA1 GLN 39 HE21 0.03 -0.03 0.08 -0.04 6.97 7.01 1bduA1 GLN 39 HE22 0.05 -0.01 0.07 -0.04 7.69 7.76 1bduA1 ASP 40 H 0.08 0.35 -0.17 -0.55 8.40 8.12 1bduA1 ASP 40 HA 0.06 0.11 0.65 -0.75 4.63 4.70 1bduA1 ASP 40 HB2 0.08 0.11 0.07 -0.04 2.71 2.93 1bduA1 ASP 40 HB3 0.06 -0.05 0.17 -0.04 2.70 2.85 1bduA1 GLY 41 H 0.11 0.23 -0.54 -0.55 8.43 7.68 1bduA1 GLY 41 HA2 0.11 0.02 0.22 -0.51 4.01 3.85 1bduA1 GLY 41 HA3 0.09 0.19 0.80 -0.51 4.01 4.58 1bduA1 PHE 42 H 0.19 0.76 0.20 -0.55 8.34 8.94 1bduA1 PHE 42 HA -0.01 0.11 0.65 -0.75 4.62 4.62 1bduA1 PHE 42 HB2 -0.11 -0.11 0.02 -0.04 3.15 2.91 1bduA1 PHE 42 HB3 -0.12 -0.01 -0.02 -0.04 3.06 2.87 1bduA1 PHE 42 HD2 -0.24 0.01 -0.15 -0.04 7.28 6.86 1bduA1 PHE 42 HE2 -0.25 -0.03 -0.20 -0.04 7.38 6.86 1bduA1 PHE 42 HZ -0.27 0.08 -0.05 -0.04 7.32 7.04 1bduA1 PRO 43 HA -0.21 0.12 0.34 -0.51 4.44 4.19 1bduA1 PRO 43 HB2 -0.81 -0.06 0.09 -0.04 2.28 1.46 1bduA1 PRO 43 HB3 -0.35 0.02 0.01 -0.04 2.02 1.65 1bduA1 PRO 43 HG2 -0.72 -0.01 -0.03 -0.04 2.03 1.23 1bduA1 PRO 43 HG3 -0.35 -0.00 0.03 -0.04 2.03 1.66 1bduA1 PRO 43 HD2 -0.62 0.05 0.18 -0.04 3.68 3.25 1bduA1 PRO 43 HD3 -0.14 0.31 0.15 -0.04 3.65 3.94 1bduA1 LEU 44 H -0.12 0.69 0.24 -0.55 8.37 8.64 1bduA1 LEU 44 HA -0.23 0.07 0.80 -0.75 4.35 4.23 1bduA1 LEU 44 HB2 0.11 -0.06 -0.10 -0.04 1.64 1.54 1bduA1 LEU 44 HB3 -0.16 0.08 0.10 -0.04 1.64 1.62 1bduA1 LEU 44 HG -0.35 0.15 -0.10 -0.04 1.64 1.30 1bduA1 LEU 44 HD13 -0.15 -0.04 -0.02 -0.04 0.93 0.68 1bduA1 LEU 44 HD23 -0.71 -0.01 -0.03 -0.04 0.89 0.09 1bduA1 VAL 45 H -0.22 0.09 0.10 -0.55 8.24 7.65 1bduA1 VAL 45 HA -0.07 0.03 0.47 -0.75 4.13 3.81 1bduA1 VAL 45 HB -0.48 -0.01 0.12 -0.04 2.12 1.71 1bduA1 VAL 45 HG13 -0.19 0.03 0.07 -0.04 0.97 0.84 1bduA1 VAL 45 HG23 -0.12 0.01 -0.05 -0.04 0.95 0.75 1bduA1 THR 46 H 0.07 0.15 0.26 -0.55 8.28 8.21 1bduA1 THR 46 HA 0.14 0.23 0.95 -0.75 4.39 4.94 1bduA1 THR 46 HB 0.04 0.05 0.07 -0.04 4.32 4.44 1bduA1 THR 46 HG23 0.16 0.07 -0.04 -0.04 1.22 1.37 1bduA1 THR 47 H 0.08 0.08 0.05 -0.55 8.28 7.94 1bduA1 THR 47 HA 0.14 0.14 0.51 -0.75 4.39 4.42 1bduA1 THR 47 HB -0.05 0.08 0.13 -0.04 4.32 4.44 1bduA1 THR 47 HG23 -0.01 0.01 -0.18 -0.04 1.22 0.99 1bduA1 LYS 48 H 0.04 0.17 -0.66 -0.55 8.42 7.41 1bduA1 LYS 48 HA 0.04 0.33 0.21 -0.75 4.32 4.15 1bduA1 LYS 48 HB2 0.01 -0.11 0.09 -0.04 1.87 1.82 1bduA1 LYS 48 HB3 0.01 0.09 -0.14 -0.04 1.79 1.70 1bduA1 LYS 48 HG2 -0.11 -0.07 -0.15 -0.04 1.46 1.09 1bduA1 LYS 48 HG3 -0.08 0.00 -0.33 -0.04 1.46 1.01 1bduA1 LYS 48 HD2 -0.07 -0.03 -0.01 -0.04 1.69 1.53 1bduA1 LYS 48 HD3 -0.13 0.01 -0.04 -0.04 1.68 1.48 1bduA1 LYS 48 HE2 -0.29 -0.06 -0.02 -0.04 2.99 2.58 1bduA1 LYS 48 HE3 -0.58 -0.00 -0.01 -0.04 2.99 2.35 1bduA1 ARG 49 H -0.01 0.23 -0.41 -0.55 8.46 7.71 1bduA1 ARG 49 HA -0.01 0.10 0.64 -0.75 4.34 4.31 1bduA1 ARG 49 HB2 -0.07 0.20 -0.01 -0.04 1.90 1.99 1bduA1 ARG 49 HB3 -0.05 -0.18 0.11 -0.04 1.80 1.63 1bduA1 ARG 49 HG2 -0.31 -0.11 -0.26 -0.04 1.67 0.94 1bduA1 ARG 49 HG3 -0.12 0.05 -0.15 -0.04 1.67 1.41 1bduA1 ARG 49 HD2 -0.02 0.02 -0.03 -0.04 3.22 3.14 1bduA1 ARG 49 HD3 0.07 -0.06 -0.05 -0.04 3.22 3.14 1bduA1 CYS 50 H 0.12 0.28 0.21 -0.55 8.50 8.56 1bduA1 CYS 50 HA -0.12 0.18 1.03 -0.75 4.58 4.91 1bduA1 CYS 50 HB2 -0.04 0.04 0.08 -0.04 2.97 3.01 1bduA1 CYS 50 HB3 -0.07 -0.06 -0.13 -0.04 2.97 2.67 1bduA1 HIS 51 H -0.07 0.20 0.11 -0.55 8.41 8.10 1bduA1 HIS 51 HA 0.04 0.18 1.05 -0.75 4.63 5.14 1bduA1 HIS 51 HB2 0.05 0.02 0.20 -0.04 3.26 3.50 1bduA1 HIS 51 HB3 0.04 -0.11 0.06 -0.04 3.20 3.15 1bduA1 HIS 51 HD2 0.04 0.01 0.01 -0.04 6.97 6.98 1bduA1 HIS 51 HE1 0.05 0.05 -0.06 -0.04 7.75 7.74 1bduA1 LEU 52 H 0.03 0.33 0.15 -0.55 8.37 8.34 1bduA1 LEU 52 HA -0.13 0.08 0.56 -0.75 4.35 4.11 1bduA1 LEU 52 HB2 -0.14 0.12 0.10 -0.04 1.64 1.68 1bduA1 LEU 52 HB3 -0.10 0.05 0.06 -0.04 1.64 1.60 1bduA1 LEU 52 HG -0.21 -0.12 0.04 -0.04 1.64 1.30 1bduA1 LEU 52 HD13 -0.11 0.03 -0.06 -0.04 0.93 0.74 1bduA1 LEU 52 HD23 -0.34 0.03 -0.08 -0.04 0.89 0.45 1bduA1 ARG 53 H 0.10 0.14 -0.14 -0.55 8.46 8.01 1bduA1 ARG 53 HA 0.25 0.07 0.16 -0.75 4.34 4.07 1bduA1 ARG 53 HB2 0.17 0.07 0.06 -0.04 1.90 2.15 1bduA1 ARG 53 HB3 0.22 0.05 0.11 -0.04 1.80 2.13 1bduA1 ARG 53 HG2 0.06 -0.05 0.04 -0.04 1.67 1.68 1bduA1 ARG 53 HG3 0.08 -0.04 -0.03 -0.04 1.67 1.63 1bduA1 ARG 53 HD2 0.01 0.02 0.02 -0.04 3.22 3.22 1bduA1 ARG 53 HD3 -0.04 0.02 0.00 -0.04 3.22 3.17 1bduA1 SER 54 H 0.10 0.16 -0.18 -0.55 8.46 8.00 1bduA1 SER 54 HA 0.16 0.11 0.57 -0.75 4.49 4.58 1bduA1 SER 54 HB2 0.19 0.09 0.08 -0.04 3.95 4.27 1bduA1 SER 54 HB3 0.23 -0.03 -0.02 -0.04 3.93 4.07 1bduA1 ILE 55 H -0.10 0.25 -0.25 -0.55 8.25 7.61 1bduA1 ILE 55 HA -0.36 0.00 0.34 -0.75 4.18 3.41 1bduA1 ILE 55 HB -0.29 0.18 0.20 -0.04 1.89 1.93 1bduA1 ILE 55 HG12 -2.13 -0.02 0.03 -0.04 1.49 -0.67 1bduA1 ILE 55 HG13 -0.54 -0.01 0.08 -0.04 1.21 0.69 1bduA1 ILE 55 HG23 -0.41 -0.00 -0.15 -0.04 0.93 0.33 1bduA1 ILE 55 HD13 -0.38 -0.02 -0.04 -0.04 0.88 0.40 1bduA1 ILE 56 H -0.11 0.47 -0.08 -0.55 8.25 7.99 1bduA1 ILE 56 HA -0.24 0.05 0.31 -0.75 4.18 3.54 1bduA1 ILE 56 HB -0.03 0.06 0.13 -0.04 1.89 2.01 1bduA1 ILE 56 HG12 -0.56 0.01 -0.03 -0.04 1.49 0.87 1bduA1 ILE 56 HG13 -0.27 0.02 -0.00 -0.04 1.21 0.93 1bduA1 ILE 56 HG23 -0.21 0.01 -0.11 -0.04 0.93 0.58 1bduA1 ILE 56 HD13 -0.38 0.01 -0.06 -0.04 0.88 0.41 1bduA1 HIS 57 H 0.10 0.44 -0.10 -0.55 8.41 8.30 1bduA1 HIS 57 HA 0.30 0.00 0.34 -0.75 4.63 4.52 1bduA1 HIS 57 HB2 0.07 0.10 0.19 -0.04 3.26 3.58 1bduA1 HIS 57 HB3 0.08 -0.05 -0.03 -0.04 3.20 3.16 1bduA1 HIS 57 HD2 -0.13 0.03 -0.04 -0.04 6.97 6.79 1bduA1 HIS 57 HE1 -0.11 -0.04 0.03 -0.04 7.75 7.59 1bduA1 GLU 58 H 0.16 0.68 -0.12 -0.55 8.60 8.77 1bduA1 GLU 58 HA 0.19 -0.02 0.54 -0.75 4.29 4.25 1bduA1 GLU 58 HB2 0.23 -0.01 0.10 -0.04 2.09 2.37 1bduA1 GLU 58 HB3 0.09 0.14 0.12 -0.04 1.99 2.31 1bduA1 GLU 58 HG2 -0.75 -0.03 -0.13 -0.04 2.34 1.39 1bduA1 GLU 58 HG3 0.44 -0.06 0.00 -0.04 2.34 2.68 1bduA1 LEU 59 H -0.02 0.57 -0.12 -0.55 8.37 8.25 1bduA1 LEU 59 HA 0.02 -0.03 0.44 -0.75 4.35 4.03 1bduA1 LEU 59 HB2 -0.06 0.03 0.12 -0.04 1.64 1.68 1bduA1 LEU 59 HB3 -0.06 0.12 0.18 -0.04 1.64 1.84 1bduA1 LEU 59 HG 0.09 -0.01 -0.16 -0.04 1.64 1.51 1bduA1 LEU 59 HD13 0.18 -0.02 -0.01 -0.04 0.93 1.04 1bduA1 LEU 59 HD23 -0.17 0.01 -0.06 -0.04 0.89 0.63 1bduA1 LEU 60 H 0.11 0.62 -0.02 -0.55 8.37 8.53 1bduA1 LEU 60 HA 0.16 0.05 0.35 -0.75 4.35 4.16 1bduA1 LEU 60 HB2 0.24 0.04 0.06 -0.04 1.64 1.94 1bduA1 LEU 60 HB3 0.16 0.04 -0.01 -0.04 1.64 1.79 1bduA1 LEU 60 HG 0.12 0.19 -0.05 -0.04 1.64 1.86 1bduA1 LEU 60 HD13 0.33 -0.00 -0.26 -0.04 0.93 0.96 1bduA1 LEU 60 HD23 0.28 0.02 -0.18 -0.04 0.89 0.96 1bduA1 TRP 61 H 0.25 0.40 -0.38 -0.55 7.97 7.70 1bduA1 TRP 61 HA -0.28 -0.01 0.38 -0.75 4.62 3.96 1bduA1 TRP 61 HB2 0.09 0.02 0.07 -0.04 3.23 3.38 1bduA1 TRP 61 HB3 -0.14 0.14 0.21 -0.04 3.23 3.41 1bduA1 TRP 61 HD1 -0.03 -0.04 0.00 -0.04 7.22 7.11 1bduA1 TRP 61 HE1 -0.03 0.21 -0.11 -0.04 10.20 10.24 1bduA1 TRP 61 HE3 -0.58 0.12 0.05 -0.04 7.59 7.15 1bduA1 TRP 61 HZ2 -0.21 -0.08 -0.57 -0.04 7.44 6.54 1bduA1 TRP 61 HZ3 -0.80 -0.05 -0.04 -0.04 7.13 6.20 1bduA1 TRP 61 HH2 -0.98 -0.02 -0.10 -0.04 7.19 6.05 1bduA1 PHE 62 H -0.08 0.61 -0.02 -0.55 8.34 8.29 1bduA1 PHE 62 HA -0.65 -0.05 0.57 -0.75 4.62 3.73 1bduA1 PHE 62 HB2 -0.17 0.21 0.18 -0.04 3.15 3.32 1bduA1 PHE 62 HB3 -0.90 -0.07 -0.06 -0.04 3.06 1.99 1bduA1 PHE 62 HD2 -0.59 0.00 0.01 -0.04 7.28 6.66 1bduA1 PHE 62 HE2 -0.07 -0.03 -0.03 -0.04 7.38 7.21 1bduA1 PHE 62 HZ 0.19 -0.04 -0.02 -0.04 7.32 7.40 1bduA1 LEU 63 H 0.24 0.57 -0.17 -0.55 8.37 8.47 1bduA1 LEU 63 HA 0.45 -0.01 0.43 -0.75 4.35 4.48 1bduA1 LEU 63 HB2 0.26 0.15 0.12 -0.04 1.64 2.13 1bduA1 LEU 63 HB3 0.45 -0.03 0.00 -0.04 1.64 2.02 1bduA1 LEU 63 HG 0.45 0.06 0.01 -0.04 1.64 2.12 1bduA1 LEU 63 HD13 0.20 0.02 -0.04 -0.04 0.93 1.06 1bduA1 LEU 63 HD23 0.46 -0.03 -0.05 -0.04 0.89 1.22 1bduA1 GLN 64 H 0.02 0.31 -0.34 -0.55 8.47 7.92 1bduA1 GLN 64 HA -0.06 0.14 0.82 -0.75 4.36 4.50 1bduA1 GLN 64 HB2 -0.09 0.06 0.14 -0.04 2.15 2.22 1bduA1 GLN 64 HB3 -0.06 -0.08 0.11 -0.04 2.02 1.95 1bduA1 GLN 64 HG2 -0.05 0.12 0.02 -0.04 2.40 2.45 1bduA1 GLN 64 HG3 -0.03 -0.08 0.03 -0.04 2.39 2.28 1bduA1 GLN 64 HE21 0.28 -0.05 -0.01 -0.04 6.97 7.15 1bduA1 GLN 64 HE22 0.15 0.11 0.01 -0.04 7.69 7.92 1bduA1 GLY 65 H -0.08 0.46 -0.31 -0.55 8.43 7.95 1bduA1 GLY 65 HA2 -0.10 0.11 0.04 -0.51 4.01 3.56 1bduA1 GLY 65 HA3 -0.09 0.09 0.42 -0.51 4.01 3.92 1bduA1 ASP 66 H -0.35 0.31 -0.11 -0.55 8.40 7.70 1bduA1 ASP 66 HA -0.15 -0.01 0.50 -0.75 4.63 4.22 1bduA1 ASP 66 HB2 -0.17 0.06 0.00 -0.04 2.71 2.56 1bduA1 ASP 66 HB3 -0.76 0.03 0.10 -0.04 2.70 2.04 1bduA1 THR 67 H -0.09 0.12 0.22 -0.55 8.28 7.98 1bduA1 THR 67 HA -0.26 0.12 0.75 -0.75 4.39 4.24 1bduA1 THR 67 HB -0.14 0.10 0.05 -0.04 4.32 4.30 1bduA1 THR 67 HG23 -0.05 -0.05 -0.05 -0.04 1.22 1.03 1bduA1 ASN 68 H 0.15 0.03 0.14 -0.55 8.53 8.30 1bduA1 ASN 68 HA 0.13 0.39 1.03 -0.75 4.76 5.55 1bduA1 ASN 68 HB2 0.07 0.01 0.06 -0.04 2.88 2.98 1bduA1 ASN 68 HB3 0.13 -0.04 0.11 -0.04 2.79 2.95 1bduA1 ASN 68 HD21 0.05 0.57 0.13 -0.04 7.03 7.73 1bduA1 ASN 68 HD22 0.05 -0.11 -0.22 -0.04 7.74 7.42 1bduA1 ILE 69 H 0.05 0.75 0.30 -0.55 8.25 8.79 1bduA1 ILE 69 HA -0.30 0.03 0.48 -0.75 4.18 3.63 1bduA1 ILE 69 HB -0.05 0.21 0.20 -0.04 1.89 2.20 1bduA1 ILE 69 HG12 -0.28 0.02 -0.10 -0.04 1.49 1.10 1bduA1 ILE 69 HG13 -0.48 -0.08 0.07 -0.04 1.21 0.68 1bduA1 ILE 69 HG23 -0.37 0.00 -0.10 -0.04 0.93 0.43 1bduA1 ILE 69 HD13 -0.04 -0.01 -0.14 -0.04 0.88 0.66 1bduA1 ALA 70 H 0.02 0.16 -0.21 -0.55 8.40 7.81 1bduA1 ALA 70 HA 0.01 0.06 0.36 -0.75 4.34 4.03 1bduA1 ALA 70 HB3 0.06 0.03 0.05 -0.04 1.41 1.52 1bduA1 TYR 71 H 0.16 0.19 -0.17 -0.55 8.29 7.92 1bduA1 TYR 71 HA -0.01 0.07 0.32 -0.75 4.56 4.19 1bduA1 TYR 71 HB2 0.13 0.03 0.05 -0.04 3.06 3.23 1bduA1 TYR 71 HB3 0.10 0.01 0.03 -0.04 2.98 3.09 1bduA1 TYR 71 HD2 -0.02 -0.02 -0.12 -0.04 7.15 6.95 1bduA1 TYR 71 HE2 0.14 0.08 -0.03 -0.04 6.85 7.00 1bduA1 LEU 72 H -0.32 0.18 -0.21 -0.55 8.37 7.48 1bduA1 LEU 72 HA -0.47 0.04 0.49 -0.75 4.35 3.66 1bduA1 LEU 72 HB2 -0.46 0.14 0.17 -0.04 1.64 1.45 1bduA1 LEU 72 HB3 -0.29 0.01 0.08 -0.04 1.64 1.40 1bduA1 LEU 72 HG -1.35 0.00 -0.01 -0.04 1.64 0.25 1bduA1 LEU 72 HD13 -0.96 -0.03 -0.07 -0.04 0.93 -0.17 1bduA1 LEU 72 HD23 -0.30 -0.00 -0.13 -0.04 0.89 0.41 1bduA1 HIS 73 H -0.19 0.52 -0.09 -0.55 8.41 8.10 1bduA1 HIS 73 HA -0.14 -0.02 0.39 -0.75 4.63 4.10 1bduA1 HIS 73 HB2 -0.08 0.08 0.13 -0.04 3.26 3.35 1bduA1 HIS 73 HB3 -0.08 -0.01 -0.02 -0.04 3.20 3.06 1bduA1 HIS 73 HD2 -0.10 0.04 -0.20 -0.04 6.97 6.67 1bduA1 HIS 73 HE1 -0.01 0.03 -0.05 -0.04 7.75 7.68 1bduA1 GLU 74 H -0.11 0.54 -0.04 -0.55 8.60 8.44 1bduA1 GLU 74 HA -0.09 0.03 0.42 -0.75 4.29 3.90 1bduA1 GLU 74 HB2 -0.22 0.11 0.09 -0.04 2.09 2.03 1bduA1 GLU 74 HB3 -0.10 -0.03 0.07 -0.04 1.99 1.89 1bduA1 GLU 74 HG2 -0.02 -0.03 0.03 -0.04 2.34 2.27 1bduA1 GLU 74 HG3 -0.03 0.11 0.07 -0.04 2.34 2.45 1bduA1 ASN 75 H -0.34 0.28 -0.59 -0.55 8.53 7.33 1bduA1 ASN 75 HA -0.27 0.16 0.84 -0.75 4.76 4.74 1bduA1 ASN 75 HB2 -0.75 0.07 0.09 -0.04 2.88 2.24 1bduA1 ASN 75 HB3 -0.81 -0.08 0.14 -0.04 2.79 2.00 1bduA1 ASN 75 HD21 -0.67 -0.08 -0.03 -0.04 7.03 6.21 1bduA1 ASN 75 HD22 -1.34 0.38 0.07 -0.04 7.74 6.81 1bduA1 ASN 76 H -0.15 0.48 -0.25 -0.55 8.53 8.06 1bduA1 ASN 76 HA -0.08 0.03 0.29 -0.75 4.76 4.24 1bduA1 ASN 76 HB2 -0.11 0.03 -0.11 -0.04 2.88 2.65 1bduA1 ASN 76 HB3 -0.10 0.04 0.10 -0.04 2.79 2.79 1bduA1 ASN 76 HD21 -0.06 -0.04 0.00 -0.04 7.03 6.89 1bduA1 ASN 76 HD22 -0.06 -0.02 0.12 -0.04 7.74 7.74 1bduA1 VAL 77 H -0.13 0.72 -0.16 -0.55 8.24 8.12 1bduA1 VAL 77 HA -0.03 0.01 0.76 -0.75 4.13 4.12 1bduA1 VAL 77 HB -0.20 0.04 0.15 -0.04 2.12 2.08 1bduA1 VAL 77 HG13 0.02 -0.04 -0.02 -0.04 0.97 0.89 1bduA1 VAL 77 HG23 -0.08 0.05 -0.12 -0.04 0.95 0.76 1bduA1 THR 78 H 0.01 0.21 0.10 -0.55 8.28 8.05 1bduA1 THR 78 HA 0.10 0.14 0.74 -0.75 4.39 4.61 1bduA1 THR 78 HB 0.00 0.11 -0.24 -0.04 4.32 4.16 1bduA1 THR 78 HG23 -0.01 0.01 -0.04 -0.04 1.22 1.15 1bduA1 ILE 79 H 0.02 0.11 -0.08 -0.55 8.25 7.74 1bduA1 ILE 79 HA -0.08 0.13 0.23 -0.75 4.18 3.70 1bduA1 ILE 79 HB -0.28 0.05 0.05 -0.04 1.89 1.68 1bduA1 ILE 79 HG12 0.07 -0.07 -0.03 -0.04 1.49 1.42 1bduA1 ILE 79 HG13 -0.08 0.04 -0.19 -0.04 1.21 0.94 1bduA1 ILE 79 HG23 0.02 -0.01 0.04 -0.04 0.93 0.94 1bduA1 ILE 79 HD13 0.20 0.01 -0.08 -0.04 0.88 0.97 1bduA1 TRP 80 H 0.16 0.10 -0.37 -0.55 7.97 7.31 1bduA1 TRP 80 HA 0.26 0.25 0.95 -0.75 4.62 5.33 1bduA1 TRP 80 HB2 -0.16 0.00 -0.03 -0.04 3.23 3.00 1bduA1 TRP 80 HB3 0.12 0.01 0.05 -0.04 3.23 3.37 1bduA1 TRP 80 HD1 -0.25 -0.04 -0.13 -0.04 7.22 6.76 1bduA1 TRP 80 HE1 0.22 0.01 -0.08 -0.04 10.20 10.31 1bduA1 TRP 80 HE3 0.34 -0.02 0.02 -0.04 7.59 7.89 1bduA1 TRP 80 HZ2 0.54 -0.01 -0.03 -0.04 7.44 7.90 1bduA1 TRP 80 HZ3 -0.13 0.03 -0.03 -0.04 7.13 6.97 1bduA1 TRP 80 HH2 0.42 -0.03 -0.02 -0.04 7.19 7.53 1bduA1 ASP 81 H 0.11 0.36 -0.16 -0.55 8.40 8.15 1bduA1 ASP 81 HA 0.12 0.03 0.40 -0.75 4.63 4.42 1bduA1 ASP 81 HB2 0.03 0.13 0.15 -0.04 2.71 2.98 1bduA1 ASP 81 HB3 0.05 0.04 -0.01 -0.04 2.70 2.74 1bduA1 GLU 82 H -0.07 0.11 -0.27 -0.55 8.60 7.83 1bduA1 GLU 82 HA -0.20 0.06 0.30 -0.75 4.29 3.71 1bduA1 GLU 82 HB2 -0.27 -0.03 0.05 -0.04 2.09 1.80 1bduA1 GLU 82 HB3 -0.50 -0.01 -0.04 -0.04 1.99 1.40 1bduA1 GLU 82 HG2 -1.40 0.05 -0.20 -0.04 2.34 0.75 1bduA1 GLU 82 HG3 -0.51 0.01 0.01 -0.04 2.34 1.81 1bduA1 TRP 83 H 0.22 0.20 -0.47 -0.55 7.97 7.37 1bduA1 TRP 83 HA 0.11 0.19 0.82 -0.75 4.62 4.99 1bduA1 TRP 83 HB2 0.41 0.02 0.01 -0.04 3.23 3.63 1bduA1 TRP 83 HB3 0.25 -0.03 -0.02 -0.04 3.23 3.39 1bduA1 TRP 83 HD1 0.05 -0.01 0.00 -0.04 7.22 7.21 1bduA1 TRP 83 HE1 -0.17 -0.03 -0.04 -0.04 10.20 9.92 1bduA1 TRP 83 HE3 0.10 0.09 -0.01 -0.04 7.59 7.72 1bduA1 TRP 83 HZ2 0.01 -0.06 -0.05 -0.04 7.44 7.30 1bduA1 TRP 83 HZ3 0.06 0.03 0.01 -0.04 7.13 7.20 1bduA1 TRP 83 HH2 0.06 -0.04 -0.02 -0.04 7.19 7.14 1bduA1 ALA 84 H 0.29 0.23 0.01 -0.55 8.40 8.39 1bduA1 ALA 84 HA 0.20 0.10 0.43 -0.75 4.34 4.32 1bduA1 ALA 84 HB3 0.13 -0.05 -0.00 -0.04 1.41 1.45 1bduA1 ASP 85 H 0.10 0.46 0.25 -0.55 8.40 8.67 1bduA1 ASP 85 HA 0.07 0.24 0.76 -0.75 4.63 4.94 1bduA1 ASP 85 HB2 0.05 -0.06 0.21 -0.04 2.71 2.87 1bduA1 ASP 85 HB3 0.07 0.18 0.18 -0.04 2.70 3.09 1bduA1 GLU 86 H 0.04 0.17 0.16 -0.55 8.60 8.43 1bduA1 GLU 86 HA 0.04 0.12 0.28 -0.75 4.29 3.97 1bduA1 GLU 86 HB2 0.03 -0.02 0.05 -0.04 2.09 2.10 1bduA1 GLU 86 HB3 0.02 0.04 0.09 -0.04 1.99 2.10 1bduA1 GLU 86 HG2 0.02 0.03 0.06 -0.04 2.34 2.41 1bduA1 GLU 86 HG3 0.03 0.05 0.10 -0.04 2.34 2.47 1bduA1 ASN 87 H 0.04 0.03 -0.19 -0.55 8.53 7.86 1bduA1 ASN 87 HA 0.04 0.28 0.97 -0.75 4.76 5.29 1bduA1 ASN 87 HB2 0.03 -0.08 0.03 -0.04 2.88 2.83 1bduA1 ASN 87 HB3 0.03 0.04 0.17 -0.04 2.79 2.98 1bduA1 ASN 87 HD21 0.02 0.02 -0.06 -0.04 7.03 6.97 1bduA1 ASN 87 HD22 0.02 0.07 -0.06 -0.04 7.74 7.73 1bduA1 GLY 88 H 0.06 0.78 -0.24 -0.55 8.43 8.48 1bduA1 GLY 88 HA2 0.05 0.11 0.29 -0.51 4.01 3.95 1bduA1 GLY 88 HA3 0.04 0.01 0.62 -0.51 4.01 4.16 1bduA1 ASP 89 H 0.05 0.01 -0.21 -0.55 8.40 7.70 1bduA1 ASP 89 HA 0.06 0.18 0.94 -0.75 4.63 5.06 1bduA1 ASP 89 HB2 0.04 -0.01 0.08 -0.04 2.71 2.78 1bduA1 ASP 89 HB3 0.02 -0.04 0.08 -0.04 2.70 2.72 1bduA1 LEU 90 H 0.05 0.53 0.36 -0.55 8.37 8.76 1bduA1 LEU 90 HA 0.12 0.22 0.88 -0.75 4.35 4.81 1bduA1 LEU 90 HB2 -0.01 0.16 0.22 -0.04 1.64 1.97 1bduA1 LEU 90 HB3 0.02 -0.10 0.19 -0.04 1.64 1.70 1bduA1 LEU 90 HG 0.16 -0.04 -0.22 -0.04 1.64 1.50 1bduA1 LEU 90 HD13 0.03 0.00 -0.09 -0.04 0.93 0.83 1bduA1 LEU 90 HD23 0.44 0.04 -0.12 -0.04 0.89 1.22 1bduA1 GLY 91 H -0.00 -0.04 0.02 -0.55 8.43 7.86 1bduA1 GLY 91 HA2 -0.04 0.02 0.33 -0.51 4.01 3.81 1bduA1 GLY 91 HA3 -0.05 0.41 0.68 -0.51 4.01 4.54 1bduA1 PRO 92 HA -0.14 0.07 0.50 -0.51 4.44 4.35 1bduA1 PRO 92 HB2 -0.17 0.03 0.18 -0.04 2.28 2.28 1bduA1 PRO 92 HB3 -0.12 0.02 0.08 -0.04 2.02 1.96 1bduA1 PRO 92 HG2 -0.18 0.08 0.02 -0.04 2.03 1.90 1bduA1 PRO 92 HG3 -0.15 0.03 0.07 -0.04 2.03 1.94 1bduA1 PRO 92 HD2 -0.11 0.27 -0.23 -0.04 3.68 3.57 1bduA1 PRO 92 HD3 -0.09 0.08 0.10 -0.04 3.65 3.70 1bduA1 VAL 93 H -0.20 0.44 -0.18 -0.55 8.24 7.75 1bduA1 VAL 93 HA -0.35 0.19 0.56 -0.75 4.13 3.77 1bduA1 VAL 93 HB -0.42 -0.15 0.19 -0.04 2.12 1.70 1bduA1 VAL 93 HG13 -0.18 0.06 -0.00 -0.04 0.97 0.81 1bduA1 VAL 93 HG23 -0.30 0.02 -0.01 -0.04 0.95 0.62 1bduA1 TYR 94 H -0.80 0.12 0.13 -0.55 8.29 7.19 1bduA1 TYR 94 HA -0.39 0.06 0.33 -0.75 4.56 3.81 1bduA1 TYR 94 HB2 -1.28 -0.05 0.15 -0.04 3.06 1.85 1bduA1 TYR 94 HB3 -1.86 0.05 0.02 -0.04 2.98 1.15 1bduA1 TYR 94 HD2 -0.19 0.03 0.05 -0.04 7.15 7.00 1bduA1 TYR 94 HE2 0.08 0.15 0.02 -0.04 6.85 7.06 1bduA1 GLY 95 H -0.55 0.14 -0.04 -0.55 8.43 7.44 1bduA1 GLY 95 HA2 -0.30 0.08 0.32 -0.51 4.01 3.60 1bduA1 GLY 95 HA3 -0.36 0.10 0.31 -0.51 4.01 3.55 1bduA1 LYS 96 H -0.24 0.18 -0.29 -0.55 8.42 7.51 1bduA1 LYS 96 HA -0.06 0.09 0.48 -0.75 4.32 4.07 1bduA1 LYS 96 HB2 -0.13 -0.02 0.02 -0.04 1.87 1.69 1bduA1 LYS 96 HB3 -0.16 0.16 -0.03 -0.04 1.79 1.72 1bduA1 LYS 96 HG2 -0.11 -0.11 0.00 -0.04 1.46 1.20 1bduA1 LYS 96 HG3 -0.09 0.07 -0.22 -0.04 1.46 1.18 1bduA1 LYS 96 HD2 -0.04 -0.00 0.06 -0.04 1.69 1.67 1bduA1 LYS 96 HD3 -0.07 -0.06 0.01 -0.04 1.68 1.52 1bduA1 LYS 96 HE2 0.02 0.25 0.02 -0.04 2.99 3.25 1bduA1 LYS 96 HE3 0.03 -0.03 0.03 -0.04 2.99 2.98 1bduA1 GLN 97 H -0.06 0.39 -0.21 -0.55 8.47 8.04 1bduA1 GLN 97 HA 0.13 0.03 0.34 -0.75 4.36 4.11 1bduA1 GLN 97 HB2 0.23 0.01 0.11 -0.04 2.15 2.46 1bduA1 GLN 97 HB3 0.36 0.01 0.12 -0.04 2.02 2.47 1bduA1 GLN 97 HG2 -0.14 0.17 -0.06 -0.04 2.40 2.34 1bduA1 GLN 97 HG3 -0.10 0.04 0.10 -0.04 2.39 2.39 1bduA1 GLN 97 HE21 -0.34 -0.10 0.05 -0.04 6.97 6.54 1bduA1 GLN 97 HE22 -0.25 0.53 0.16 -0.04 7.69 8.08 1bduA1 TRP 98 H 0.33 0.59 -0.06 -0.55 7.97 8.29 1bduA1 TRP 98 HA 0.12 -0.02 0.41 -0.75 4.62 4.38 1bduA1 TRP 98 HB2 0.06 0.12 0.08 -0.04 3.23 3.45 1bduA1 TRP 98 HB3 0.14 -0.07 -0.06 -0.04 3.23 3.19 1bduA1 TRP 98 HD1 0.17 0.02 -0.18 -0.04 7.22 7.19 1bduA1 TRP 98 HE1 0.43 -0.01 -0.16 -0.04 10.20 10.42 1bduA1 TRP 98 HE3 0.19 0.07 -0.23 -0.04 7.59 7.58 1bduA1 TRP 98 HZ2 0.28 -0.01 -0.10 -0.04 7.44 7.56 1bduA1 TRP 98 HZ3 0.21 0.04 -0.09 -0.04 7.13 7.24 1bduA1 TRP 98 HH2 -0.05 -0.01 -0.08 -0.04 7.19 7.01 1bduA1 ARG 99 H 0.21 0.51 -0.19 -0.55 8.46 8.43 1bduA1 ARG 99 HA 0.15 -0.08 0.89 -0.75 4.34 4.54 1bduA1 ARG 99 HB2 0.03 0.12 0.04 -0.04 1.90 2.05 1bduA1 ARG 99 HB3 -0.02 -0.05 -0.01 -0.04 1.80 1.69 1bduA1 ARG 99 HG2 0.21 0.02 -0.01 -0.04 1.67 1.85 1bduA1 ARG 99 HG3 0.00 0.01 -0.30 -0.04 1.67 1.35 1bduA1 ARG 99 HD2 0.27 -0.15 -0.18 -0.04 3.22 3.13 1bduA1 ARG 99 HD3 0.22 0.19 -0.01 -0.04 3.22 3.59 1bduA1 ALA 100 H 0.14 0.57 -0.03 -0.55 8.40 8.54 1bduA1 ALA 100 HA 0.17 0.02 0.27 -0.75 4.34 4.06 1bduA1 ALA 100 HB3 0.04 -0.01 -0.00 -0.04 1.41 1.39 1bduA1 TRP 101 H 0.33 0.55 0.14 -0.55 7.97 8.44 1bduA1 TRP 101 HA 0.03 0.06 0.47 -0.75 4.62 4.42 1bduA1 TRP 101 HB2 0.04 0.22 0.24 -0.04 3.23 3.69 1bduA1 TRP 101 HB3 0.01 -0.14 0.21 -0.04 3.23 3.27 1bduA1 TRP 101 HD1 -0.03 -0.12 -0.61 -0.04 7.22 6.41 1bduA1 TRP 101 HE1 -0.01 -0.04 -0.10 -0.04 10.20 10.00 1bduA1 TRP 101 HE3 0.05 0.17 0.03 -0.04 7.59 7.80 1bduA1 TRP 101 HZ2 0.02 -0.05 -0.00 -0.04 7.44 7.37 1bduA1 TRP 101 HZ3 0.08 -0.09 -0.50 -0.04 7.13 6.58 1bduA1 TRP 101 HH2 0.08 0.08 -0.08 -0.04 7.19 7.22 1bduA1 PRO 102 HA -0.31 0.31 0.95 -0.51 4.44 4.89 1bduA1 PRO 102 HB2 -0.17 0.02 0.03 -0.04 2.28 2.12 1bduA1 PRO 102 HB3 -0.09 0.06 0.09 -0.04 2.02 2.04 1bduA1 PRO 102 HG2 -0.30 -0.07 0.13 -0.04 2.03 1.76 1bduA1 PRO 102 HG3 -0.15 0.01 0.09 -0.04 2.03 1.93 1bduA1 PRO 102 HD2 -0.56 -0.03 0.26 -0.04 3.68 3.31 1bduA1 PRO 102 HD3 -0.09 0.33 0.27 -0.04 3.65 4.12 1bduA1 THR 103 H -0.10 0.51 0.19 -0.55 8.28 8.32 1bduA1 THR 103 HA 0.16 0.19 0.69 -0.75 4.39 4.68 1bduA1 THR 103 HB 0.06 0.01 0.09 -0.04 4.32 4.44 1bduA1 THR 103 HG23 0.10 0.05 -0.13 -0.04 1.22 1.19 1bduA1 PRO 104 HA -0.01 0.12 0.47 -0.51 4.44 4.51 1bduA1 PRO 104 HB2 0.01 0.03 0.02 -0.04 2.28 2.30 1bduA1 PRO 104 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 1bduA1 PRO 104 HG2 0.04 0.04 0.09 -0.04 2.03 2.16 1bduA1 PRO 104 HG3 0.04 0.05 0.10 -0.04 2.03 2.19 1bduA1 PRO 104 HD2 0.04 0.05 0.18 -0.04 3.68 3.92 1bduA1 PRO 104 HD3 0.10 0.16 0.25 -0.04 3.65 4.11 1bduA1 ASP 105 H 0.00 0.03 -0.31 -0.55 8.40 7.57 1bduA1 ASP 105 HA -0.00 0.24 0.81 -0.75 4.63 4.93 1bduA1 ASP 105 HB2 0.00 0.04 0.16 -0.04 2.71 2.87 1bduA1 ASP 105 HB3 0.00 0.00 0.00 -0.04 2.70 2.67 1bduA1 GLY 106 H -0.04 0.42 -0.31 -0.55 8.43 7.96 1bduA1 GLY 106 HA2 -0.03 0.04 0.27 -0.51 4.01 3.77 1bduA1 GLY 106 HA3 -0.00 0.13 0.38 -0.51 4.01 4.01 1bduA1 ARG 107 H -0.04 -0.06 -0.30 -0.55 8.46 7.51 1bduA1 ARG 107 HA 0.02 0.19 0.70 -0.75 4.34 4.49 1bduA1 ARG 107 HB2 -0.00 -0.10 -0.01 -0.04 1.90 1.74 1bduA1 ARG 107 HB3 0.02 0.04 -0.02 -0.04 1.80 1.79 1bduA1 ARG 107 HG2 0.02 0.03 -0.00 -0.04 1.67 1.67 1bduA1 ARG 107 HG3 0.01 0.05 -0.11 -0.04 1.67 1.58 1bduA1 ARG 107 HD2 0.01 0.03 -0.04 -0.04 3.22 3.18 1bduA1 ARG 107 HD3 0.01 -0.08 -0.07 -0.04 3.22 3.04 1bduA1 HIS 108 H 0.11 0.21 0.12 -0.55 8.41 8.31 1bduA1 HIS 108 HA 0.09 0.39 0.70 -0.75 4.63 5.05 1bduA1 HIS 108 HB2 0.03 -0.06 0.12 -0.04 3.26 3.30 1bduA1 HIS 108 HB3 0.04 0.02 -0.05 -0.04 3.20 3.16 1bduA1 HIS 108 HD2 0.01 0.36 -0.12 -0.04 6.97 7.17 1bduA1 HIS 108 HE1 -0.01 -0.03 -0.08 -0.04 7.75 7.59 1bduA1 ILE 109 H 0.21 0.72 0.11 -0.55 8.25 8.73 1bduA1 ILE 109 HA 0.07 0.07 0.70 -0.75 4.18 4.28 1bduA1 ILE 109 HB 0.07 0.01 0.10 -0.04 1.89 2.03 1bduA1 ILE 109 HG12 0.10 0.07 -0.12 -0.04 1.49 1.50 1bduA1 ILE 109 HG13 -0.05 -0.01 -0.07 -0.04 1.21 1.05 1bduA1 ILE 109 HG23 -0.05 -0.02 -0.22 -0.04 0.93 0.60 1bduA1 ILE 109 HD13 0.02 0.00 -0.19 -0.04 0.88 0.67 1bduA1 ASP 110 H 0.06 0.16 0.16 -0.55 8.40 8.24 1bduA1 ASP 110 HA 0.10 0.24 0.67 -0.75 4.63 4.89 1bduA1 ASP 110 HB2 0.06 0.16 0.19 -0.04 2.71 3.08 1bduA1 ASP 110 HB3 0.07 -0.10 0.30 -0.04 2.70 2.93 1bduA1 GLN 111 H 0.09 0.55 0.16 -0.55 8.47 8.72 1bduA1 GLN 111 HA -0.05 -0.01 0.34 -0.75 4.36 3.89 1bduA1 GLN 111 HB2 -0.03 0.09 0.24 -0.04 2.15 2.41 1bduA1 GLN 111 HB3 -0.15 -0.01 0.24 -0.04 2.02 2.06 1bduA1 GLN 111 HG2 -0.12 -0.10 0.03 -0.04 2.40 2.17 1bduA1 GLN 111 HG3 0.09 0.21 0.14 -0.04 2.39 2.79 1bduA1 GLN 111 HE21 0.41 0.39 0.15 -0.04 6.97 7.88 1bduA1 GLN 111 HE22 0.44 0.48 0.21 -0.04 7.69 8.78 1bduA1 ILE 112 H 0.11 0.30 -0.13 -0.55 8.25 7.98 1bduA1 ILE 112 HA -0.02 0.06 0.38 -0.75 4.18 3.84 1bduA1 ILE 112 HB 0.34 0.02 0.04 -0.04 1.89 2.24 1bduA1 ILE 112 HG12 0.16 0.12 -0.04 -0.04 1.49 1.69 1bduA1 ILE 112 HG13 0.38 0.05 -0.09 -0.04 1.21 1.51 1bduA1 ILE 112 HG23 0.16 0.00 -0.13 -0.04 0.93 0.92 1bduA1 ILE 112 HD13 -0.29 -0.01 -0.08 -0.04 0.88 0.46 1bduA1 THR 113 H 0.17 0.16 -0.08 -0.55 8.28 7.98 1bduA1 THR 113 HA 0.05 0.05 0.56 -0.75 4.39 4.30 1bduA1 THR 113 HB 0.10 0.08 0.14 -0.04 4.32 4.60 1bduA1 THR 113 HG23 0.07 0.00 -0.04 -0.04 1.22 1.21 1bduA1 THR 114 H 0.01 0.43 -0.15 -0.55 8.28 8.02 1bduA1 THR 114 HA -0.02 0.00 0.37 -0.75 4.39 3.99 1bduA1 THR 114 HB -0.06 0.13 0.17 -0.04 4.32 4.51 1bduA1 THR 114 HG23 -0.06 -0.01 -0.03 -0.04 1.22 1.07 1bduA1 VAL 115 H -0.06 0.56 -0.08 -0.55 8.24 8.11 1bduA1 VAL 115 HA -0.07 -0.05 0.37 -0.75 4.13 3.63 1bduA1 VAL 115 HB -0.09 0.13 0.18 -0.04 2.12 2.30 1bduA1 VAL 115 HG13 -0.17 -0.02 -0.14 -0.04 0.97 0.61 1bduA1 VAL 115 HG23 -0.08 -0.03 -0.12 -0.04 0.95 0.67 1bduA1 LEU 116 H -0.09 0.45 -0.15 -0.55 8.37 8.04 1bduA1 LEU 116 HA -0.13 0.03 0.44 -0.75 4.35 3.93 1bduA1 LEU 116 HB2 -0.07 0.08 0.20 -0.04 1.64 1.81 1bduA1 LEU 116 HB3 -0.08 0.00 0.01 -0.04 1.64 1.54 1bduA1 LEU 116 HG -0.15 -0.01 0.04 -0.04 1.64 1.48 1bduA1 LEU 116 HD13 -0.17 -0.02 -0.01 -0.04 0.93 0.69 1bduA1 LEU 116 HD23 -0.12 0.01 -0.01 -0.04 0.89 0.72 1bduA1 ASN 117 H -0.04 0.62 -0.10 -0.55 8.53 8.46 1bduA1 ASN 117 HA -0.03 -0.01 0.38 -0.75 4.76 4.34 1bduA1 ASN 117 HB2 -0.03 0.19 0.22 -0.04 2.88 3.23 1bduA1 ASN 117 HB3 -0.02 -0.08 0.03 -0.04 2.79 2.67 1bduA1 ASN 117 HD21 0.01 -0.07 -0.08 -0.04 7.03 6.85 1bduA1 ASN 117 HD22 -0.01 -0.05 -0.03 -0.04 7.74 7.61 1bduA1 GLN 118 H -0.05 0.63 -0.08 -0.55 8.47 8.42 1bduA1 GLN 118 HA -0.03 -0.04 0.39 -0.75 4.36 3.92 1bduA1 GLN 118 HB2 -0.05 0.12 0.10 -0.04 2.15 2.29 1bduA1 GLN 118 HB3 -0.03 -0.02 -0.04 -0.04 2.02 1.88 1bduA1 GLN 118 HG2 -0.03 -0.06 -0.02 -0.04 2.40 2.24 1bduA1 GLN 118 HG3 -0.04 0.16 -0.00 -0.04 2.39 2.46 1bduA1 GLN 118 HE21 -0.05 0.13 -0.11 -0.04 6.97 6.90 1bduA1 GLN 118 HE22 -0.04 -0.05 -0.08 -0.04 7.69 7.48 1bduA1 LEU 119 H -0.08 0.60 -0.11 -0.55 8.37 8.23 1bduA1 LEU 119 HA -0.06 -0.01 0.29 -0.75 4.35 3.81 1bduA1 LEU 119 HB2 -0.12 0.08 0.11 -0.04 1.64 1.66 1bduA1 LEU 119 HB3 -0.10 -0.01 -0.01 -0.04 1.64 1.47 1bduA1 LEU 119 HG -0.16 0.14 0.00 -0.04 1.64 1.58 1bduA1 LEU 119 HD13 -0.43 -0.03 -0.14 -0.04 0.93 0.29 1bduA1 LEU 119 HD23 -0.06 -0.02 -0.08 -0.04 0.89 0.69 1bduA1 LYS 120 H -0.05 0.41 -0.30 -0.55 8.42 7.92 1bduA1 LYS 120 HA -0.04 0.15 0.74 -0.75 4.32 4.42 1bduA1 LYS 120 HB2 -0.04 0.02 0.15 -0.04 1.87 1.96 1bduA1 LYS 120 HB3 -0.03 -0.07 0.04 -0.04 1.79 1.69 1bduA1 LYS 120 HG2 -0.04 0.03 0.00 -0.04 1.46 1.41 1bduA1 LYS 120 HG3 -0.06 0.15 0.02 -0.04 1.46 1.54 1bduA1 LYS 120 HD2 -0.04 -0.08 -0.06 -0.04 1.69 1.48 1bduA1 LYS 120 HD3 -0.03 -0.02 -0.00 -0.04 1.68 1.58 1bduA1 LYS 120 HE2 -0.04 0.14 -0.09 -0.04 2.99 2.95 1bduA1 LYS 120 HE3 -0.06 -0.10 -0.10 -0.04 2.99 2.69 1bduA1 ASN 121 H -0.03 0.59 0.07 -0.55 8.53 8.60 1bduA1 ASN 121 HA -0.02 0.19 0.86 -0.75 4.76 5.03 1bduA1 ASN 121 HB2 -0.02 0.03 0.01 -0.04 2.88 2.86 1bduA1 ASN 121 HB3 -0.02 -0.08 0.11 -0.04 2.79 2.75 1bduA1 ASN 121 HD21 -0.02 -0.07 0.04 -0.04 7.03 6.93 1bduA1 ASN 121 HD22 -0.02 0.11 0.11 -0.04 7.74 7.90 1bduA1 ASP 122 H -0.03 0.60 -0.02 -0.55 8.40 8.40 1bduA1 ASP 122 HA -0.03 0.06 0.57 -0.75 4.63 4.48 1bduA1 ASP 122 HB2 -0.02 0.04 -0.15 -0.04 2.71 2.53 1bduA1 ASP 122 HB3 -0.03 -0.02 0.19 -0.04 2.70 2.80 1bduA1 PRO 123 HA -0.04 0.09 0.29 -0.51 4.44 4.26 1bduA1 PRO 123 HB2 -0.06 -0.07 0.01 -0.04 2.28 2.12 1bduA1 PRO 123 HB3 -0.05 0.32 0.12 -0.04 2.02 2.37 1bduA1 PRO 123 HG2 -0.04 -0.09 0.01 -0.04 2.03 1.86 1bduA1 PRO 123 HG3 -0.04 0.09 0.00 -0.04 2.03 2.04 1bduA1 PRO 123 HD2 -0.03 0.08 -0.14 -0.04 3.68 3.55 1bduA1 PRO 123 HD3 -0.03 0.27 -0.29 -0.04 3.65 3.55 1bduA1 ASP 124 H -0.04 0.07 -0.32 -0.55 8.40 7.56 1bduA1 ASP 124 HA -0.10 0.21 0.65 -0.75 4.63 4.64 1bduA1 ASP 124 HB2 -0.03 -0.03 -0.08 -0.04 2.71 2.53 1bduA1 ASP 124 HB3 -0.04 -0.03 0.13 -0.04 2.70 2.72 1bduA1 SER 125 H -0.03 0.46 -0.25 -0.55 8.46 8.10 1bduA1 SER 125 HA -0.00 -0.02 0.54 -0.75 4.49 4.24 1bduA1 SER 125 HB2 -0.02 0.11 0.14 -0.04 3.95 4.15 1bduA1 SER 125 HB3 -0.01 0.07 0.04 -0.04 3.93 4.00 1bduA1 ARG 126 H 0.01 0.12 0.16 -0.55 8.46 8.21 1bduA1 ARG 126 HA 0.08 0.24 0.77 -0.75 4.34 4.67 1bduA1 ARG 126 HB2 0.02 -0.03 0.09 -0.04 1.90 1.94 1bduA1 ARG 126 HB3 0.04 -0.01 0.19 -0.04 1.80 1.98 1bduA1 ARG 126 HG2 0.08 0.01 0.04 -0.04 1.67 1.75 1bduA1 ARG 126 HG3 0.04 0.14 -0.01 -0.04 1.67 1.81 1bduA1 ARG 126 HD2 0.02 -0.03 0.04 -0.04 3.22 3.21 1bduA1 ARG 126 HD3 0.03 -0.03 0.03 -0.04 3.22 3.21 1bduA1 ARG 127 H 0.01 0.08 -0.38 -0.55 8.46 7.62 1bduA1 ARG 127 HA 0.00 0.22 0.80 -0.75 4.34 4.61 1bduA1 ARG 127 HB2 -0.02 0.01 0.02 -0.04 1.90 1.87 1bduA1 ARG 127 HB3 -0.03 0.01 0.16 -0.04 1.80 1.90 1bduA1 ARG 127 HG2 -0.00 0.08 -0.15 -0.04 1.67 1.56 1bduA1 ARG 127 HG3 -0.00 -0.09 -0.11 -0.04 1.67 1.42 1bduA1 ARG 127 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.16 1bduA1 ARG 127 HD3 -0.02 0.01 0.01 -0.04 3.22 3.17 1bduA1 ILE 128 H 0.03 0.28 -0.23 -0.55 8.25 7.78 1bduA1 ILE 128 HA -0.03 0.10 0.49 -0.75 4.18 3.99 1bduA1 ILE 128 HB 0.12 0.12 0.18 -0.04 1.89 2.26 1bduA1 ILE 128 HG12 -0.00 -0.04 -0.13 -0.04 1.49 1.27 1bduA1 ILE 128 HG13 0.03 -0.06 -0.12 -0.04 1.21 1.02 1bduA1 ILE 128 HG23 0.04 -0.01 -0.04 -0.04 0.93 0.88 1bduA1 ILE 128 HD13 0.01 0.02 -0.13 -0.04 0.88 0.74 1bduA1 ILE 129 H -0.12 0.41 0.26 -0.55 8.25 8.25 1bduA1 ILE 129 HA -0.32 0.30 0.98 -0.75 4.18 4.38 1bduA1 ILE 129 HB -0.22 0.04 -0.01 -0.04 1.89 1.66 1bduA1 ILE 129 HG12 -0.18 0.04 -0.25 -0.04 1.49 1.06 1bduA1 ILE 129 HG13 -0.07 -0.16 -0.73 -0.04 1.21 0.21 1bduA1 ILE 129 HG23 -0.79 -0.03 -0.23 -0.04 0.93 -0.16 1bduA1 ILE 129 HD13 0.12 0.00 -0.11 -0.04 0.88 0.85 1bduA1 VAL 130 H -0.81 0.54 0.34 -0.55 8.24 7.77 1bduA1 VAL 130 HA -0.39 0.16 0.42 -0.75 4.13 3.57 1bduA1 VAL 130 HB -0.38 0.04 0.13 -0.04 2.12 1.87 1bduA1 VAL 130 HG13 -0.96 -0.00 -0.11 -0.04 0.97 -0.15 1bduA1 VAL 130 HG23 -0.64 -0.01 -0.15 -0.04 0.95 0.11 1bduA1 SER 131 H -0.20 0.26 0.09 -0.55 8.46 8.07 1bduA1 SER 131 HA 0.03 0.17 1.13 -0.75 4.49 5.07 1bduA1 SER 131 HB2 -0.10 0.02 0.01 -0.04 3.95 3.83 1bduA1 SER 131 HB3 -0.01 0.03 0.04 -0.04 3.93 3.96 1bduA1 ALA 132 H 0.44 0.76 0.31 -0.55 8.40 9.37 1bduA1 ALA 132 HA 0.40 0.22 0.92 -0.75 4.34 5.12 1bduA1 ALA 132 HB3 0.34 -0.00 0.08 -0.04 1.41 1.78 1bduA1 TRP 133 H 0.58 0.16 0.09 -0.55 7.97 8.25 1bduA1 TRP 133 HA 0.09 0.14 0.69 -0.75 4.62 4.79 1bduA1 TRP 133 HB2 0.20 0.01 0.13 -0.04 3.23 3.54 1bduA1 TRP 133 HB3 0.22 -0.01 0.22 -0.04 3.23 3.61 1bduA1 TRP 133 HD1 0.10 -0.04 0.02 -0.04 7.22 7.26 1bduA1 TRP 133 HE1 0.04 -0.01 -0.03 -0.04 10.20 10.17 1bduA1 TRP 133 HE3 0.10 -0.01 -0.02 -0.04 7.59 7.61 1bduA1 TRP 133 HZ2 0.03 -0.00 -0.02 -0.04 7.44 7.40 1bduA1 TRP 133 HZ3 0.06 0.17 -0.08 -0.04 7.13 7.24 1bduA1 TRP 133 HH2 0.04 -0.01 -0.03 -0.04 7.19 7.15 1bduA1 ASN 134 H -0.23 0.56 -0.05 -0.55 8.53 8.27 1bduA1 ASN 134 HA -0.21 0.11 0.82 -0.75 4.76 4.73 1bduA1 ASN 134 HB2 -0.96 0.10 0.02 -0.04 2.88 1.99 1bduA1 ASN 134 HB3 -0.54 0.02 0.18 -0.04 2.79 2.41 1bduA1 ASN 134 HD21 -1.16 0.13 0.04 -0.04 7.03 6.00 1bduA1 ASN 134 HD22 -1.55 0.05 0.05 -0.04 7.74 6.25 1bduA1 VAL 135 H -0.03 0.30 0.04 -0.55 8.24 8.00 1bduA1 VAL 135 HA -0.28 0.05 0.30 -0.75 4.13 3.44 1bduA1 VAL 135 HB 0.04 -0.01 0.15 -0.04 2.12 2.25 1bduA1 VAL 135 HG13 0.04 0.01 -0.04 -0.04 0.97 0.95 1bduA1 VAL 135 HG23 0.25 0.04 0.05 -0.04 0.95 1.25 1bduA1 GLY 136 H -0.14 0.11 -0.14 -0.55 8.43 7.71 1bduA1 GLY 136 HA2 -0.09 0.07 0.28 -0.51 4.01 3.76 1bduA1 GLY 136 HA3 -0.12 0.05 0.29 -0.51 4.01 3.73 1bduA1 GLU 137 H -0.29 0.33 -0.39 -0.55 8.60 7.71 1bduA1 GLU 137 HA -0.17 0.19 0.92 -0.75 4.29 4.48 1bduA1 GLU 137 HB2 -0.34 0.08 0.07 -0.04 2.09 1.86 1bduA1 GLU 137 HB3 -0.23 -0.02 0.15 -0.04 1.99 1.85 1bduA1 GLU 137 HG2 -0.21 0.03 -0.21 -0.04 2.34 1.92 1bduA1 GLU 137 HG3 -0.37 -0.03 -0.05 -0.04 2.34 1.84 1bduA1 LEU 138 H -0.26 0.38 -0.10 -0.55 8.37 7.85 1bduA1 LEU 138 HA -0.32 0.06 0.31 -0.75 4.35 3.65 1bduA1 LEU 138 HB2 -0.23 0.04 0.13 -0.04 1.64 1.54 1bduA1 LEU 138 HB3 -0.29 -0.02 0.00 -0.04 1.64 1.29 1bduA1 LEU 138 HG -0.58 0.13 -0.11 -0.04 1.64 1.04 1bduA1 LEU 138 HD13 -0.47 -0.01 -0.02 -0.04 0.93 0.39 1bduA1 LEU 138 HD23 -1.17 -0.02 -0.03 -0.04 0.89 -0.38 1bduA1 ASP 139 H -0.12 0.14 -0.14 -0.55 8.40 7.74 1bduA1 ASP 139 HA -0.06 0.08 0.42 -0.75 4.63 4.32 1bduA1 ASP 139 HB2 -0.06 0.03 -0.05 -0.04 2.71 2.58 1bduA1 ASP 139 HB3 -0.04 0.01 0.05 -0.04 2.70 2.69 1bduA1 LYS 140 H -0.12 0.31 -0.48 -0.55 8.42 7.58 1bduA1 LYS 140 HA -0.05 0.19 0.93 -0.75 4.32 4.64 1bduA1 LYS 140 HB2 -0.09 -0.01 0.00 -0.04 1.87 1.73 1bduA1 LYS 140 HB3 -0.06 -0.06 0.12 -0.04 1.79 1.76 1bduA1 LYS 140 HG2 -0.11 0.05 0.04 -0.04 1.46 1.40 1bduA1 LYS 140 HG3 -0.08 -0.03 0.02 -0.04 1.46 1.33 1bduA1 LYS 140 HD2 -0.05 -0.02 -0.06 -0.04 1.69 1.52 1bduA1 LYS 140 HD3 -0.06 0.02 -0.45 -0.04 1.68 1.15 1bduA1 LYS 140 HE2 -0.09 -0.02 -0.04 -0.04 2.99 2.80 1bduA1 LYS 140 HE3 -0.07 0.03 0.02 -0.04 2.99 2.93 1bduA1 MET 141 H -0.13 0.31 -0.11 -0.55 8.47 7.99 1bduA1 MET 141 HA -0.11 -0.00 0.66 -0.75 4.52 4.31 1bduA1 MET 141 HB2 -0.19 0.10 -0.03 -0.04 2.15 1.99 1bduA1 MET 141 HB3 -0.19 -0.01 -0.14 -0.04 2.03 1.65 1bduA1 MET 141 HG2 -0.22 -0.09 -0.45 -0.04 2.63 1.83 1bduA1 MET 141 HG3 -0.22 0.20 -0.07 -0.04 2.56 2.42 1bduA1 MET 141 HE3 -0.35 0.02 -0.05 -0.04 2.10 1.68 1bduA1 ALA 142 H -0.04 0.55 0.26 -0.55 8.40 8.63 1bduA1 ALA 142 HA 0.08 0.06 0.29 -0.75 4.34 4.01 1bduA1 ALA 142 HB3 0.18 -0.03 0.13 -0.04 1.41 1.64 1bduA1 LEU 143 H -0.16 0.13 -0.18 -0.55 8.37 7.61 1bduA1 LEU 143 HA -0.19 0.16 0.52 -0.75 4.35 4.08 1bduA1 LEU 143 HB2 -0.35 0.07 -0.12 -0.04 1.64 1.20 1bduA1 LEU 143 HB3 -0.92 0.07 0.03 -0.04 1.64 0.79 1bduA1 LEU 143 HG -1.23 0.02 -0.20 -0.04 1.64 0.20 1bduA1 LEU 143 HD13 0.08 -0.03 -0.04 -0.04 0.93 0.90 1bduA1 LEU 143 HD23 -0.74 -0.01 -0.08 -0.04 0.89 0.02 1bduA1 ALA 144 H -0.08 0.10 0.05 -0.55 8.40 7.93 1bduA1 ALA 144 HA -0.24 0.12 0.41 -0.75 4.34 3.88 1bduA1 ALA 144 HB3 -0.04 0.00 0.05 -0.04 1.41 1.38 1bduA1 PRO 145 HA -0.18 -0.03 0.33 -0.51 4.44 4.04 1bduA1 PRO 145 HB2 0.37 -0.05 -0.11 -0.04 2.28 2.45 1bduA1 PRO 145 HB3 -0.07 0.06 -0.05 -0.04 2.02 1.92 1bduA1 PRO 145 HG2 -0.10 0.23 -0.05 -0.04 2.03 2.08 1bduA1 PRO 145 HG3 -0.43 -0.00 0.11 -0.04 2.03 1.66 1bduA1 PRO 145 HD2 -0.39 0.05 0.14 -0.04 3.68 3.44 1bduA1 PRO 145 HD3 -0.34 0.19 0.25 -0.04 3.65 3.71 1bduA1 CYS 146 H 0.33 0.07 0.13 -0.55 8.50 8.48 1bduA1 CYS 146 HA 0.27 0.13 0.72 -0.75 4.58 4.96 1bduA1 CYS 146 HB2 0.37 -0.08 0.14 -0.04 2.97 3.35 1bduA1 CYS 146 HB3 0.29 0.14 0.09 -0.04 2.97 3.44 1bduA1 HIS 147 H 0.33 0.08 0.05 -0.55 8.41 8.33 1bduA1 HIS 147 HA 0.25 0.20 0.93 -0.75 4.63 5.25 1bduA1 HIS 147 HB2 0.27 0.05 0.04 -0.04 3.26 3.58 1bduA1 HIS 147 HB3 0.29 0.01 0.06 -0.04 3.20 3.52 1bduA1 HIS 147 HD2 0.33 -0.03 0.04 -0.04 6.97 7.27 1bduA1 HIS 147 HE1 -0.41 0.02 -0.01 -0.04 7.75 7.30 1bduA1 ALA 148 H 0.38 0.46 0.12 -0.55 8.40 8.81 1bduA1 ALA 148 HA 0.50 0.09 0.34 -0.75 4.34 4.52 1bduA1 ALA 148 HB3 0.42 0.03 0.00 -0.04 1.41 1.82 1bduA1 PHE 149 H 0.50 0.31 0.07 -0.55 8.34 8.67 1bduA1 PHE 149 HA 0.21 0.20 0.94 -0.75 4.62 5.22 1bduA1 PHE 149 HB2 0.14 -0.01 -0.31 -0.04 3.15 2.93 1bduA1 PHE 149 HB3 0.13 -0.04 0.04 -0.04 3.06 3.14 1bduA1 PHE 149 HD2 0.05 -0.05 -0.20 -0.04 7.28 7.03 1bduA1 PHE 149 HE2 -0.04 0.01 -0.12 -0.04 7.38 7.18 1bduA1 PHE 149 HZ -0.06 0.02 -0.10 -0.04 7.32 7.15 1bduA1 PHE 150 H -0.35 0.74 0.40 -0.55 8.34 8.58 1bduA1 PHE 150 HA 0.05 0.23 0.81 -0.75 4.62 4.95 1bduA1 PHE 150 HB2 -0.17 0.06 0.01 -0.04 3.15 3.01 1bduA1 PHE 150 HB3 -0.03 -0.07 -0.00 -0.04 3.06 2.91 1bduA1 PHE 150 HD2 -0.20 -0.02 -0.25 -0.04 7.28 6.76 1bduA1 PHE 150 HE2 0.05 0.01 -0.15 -0.04 7.38 7.25 1bduA1 PHE 150 HZ -0.98 0.01 -0.11 -0.04 7.32 6.20 1bduA1 GLN 151 H 0.03 0.58 0.34 -0.55 8.47 8.87 1bduA1 GLN 151 HA -0.14 0.29 1.10 -0.75 4.36 4.85 1bduA1 GLN 151 HB2 0.06 -0.05 -0.13 -0.04 2.15 1.98 1bduA1 GLN 151 HB3 0.05 -0.08 0.10 -0.04 2.02 2.05 1bduA1 GLN 151 HG2 0.08 0.12 -0.33 -0.04 2.40 2.23 1bduA1 GLN 151 HG3 0.04 0.02 -0.14 -0.04 2.39 2.27 1bduA1 GLN 151 HE21 0.06 -0.01 -0.07 -0.04 6.97 6.90 1bduA1 GLN 151 HE22 0.11 -0.06 -0.09 -0.04 7.69 7.61 1bduA1 PHE 152 H 0.15 0.66 0.33 -0.55 8.34 8.93 1bduA1 PHE 152 HA 0.14 0.23 1.07 -0.75 4.62 5.30 1bduA1 PHE 152 HB2 0.02 0.01 0.14 -0.04 3.15 3.27 1bduA1 PHE 152 HB3 0.06 0.03 0.10 -0.04 3.06 3.21 1bduA1 PHE 152 HD2 0.03 0.11 -0.05 -0.04 7.28 7.34 1bduA1 PHE 152 HE2 0.13 -0.03 -0.14 -0.04 7.38 7.30 1bduA1 PHE 152 HZ 0.22 -0.04 -0.16 -0.04 7.32 7.29 1bduA1 TYR 153 H 0.36 0.56 0.31 -0.55 8.29 8.96 1bduA1 TYR 153 HA 0.07 0.19 0.61 -0.75 4.56 4.68 1bduA1 TYR 153 HB2 0.05 0.06 -0.14 -0.04 3.06 2.99 1bduA1 TYR 153 HB3 0.07 -0.11 0.00 -0.04 2.98 2.89 1bduA1 TYR 153 HD2 0.03 -0.01 -0.08 -0.04 7.15 7.04 1bduA1 TYR 153 HE2 0.01 -0.03 -0.08 -0.04 6.85 6.72 1bduA1 VAL 154 H -0.24 0.36 0.18 -0.55 8.24 7.99 1bduA1 VAL 154 HA -0.07 0.35 1.24 -0.75 4.13 4.90 1bduA1 VAL 154 HB -0.12 0.08 0.09 -0.04 2.12 2.13 1bduA1 VAL 154 HG13 -0.06 -0.02 -0.22 -0.04 0.97 0.63 1bduA1 VAL 154 HG23 -0.03 0.02 -0.05 -0.04 0.95 0.85 1bduA1 ALA 155 H -0.09 0.56 0.20 -0.55 8.40 8.53 1bduA1 ALA 155 HA -0.16 0.13 0.60 -0.75 4.34 4.15 1bduA1 ALA 155 HB3 -0.08 0.01 0.01 -0.04 1.41 1.31 1bduA1 ASP 156 H -0.04 0.16 0.10 -0.55 8.40 8.08 1bduA1 ASP 156 HA -0.01 0.03 0.36 -0.75 4.63 4.25 1bduA1 ASP 156 HB2 0.02 0.11 -0.20 -0.04 2.71 2.59 1bduA1 ASP 156 HB3 0.01 0.03 0.20 -0.04 2.70 2.90 1bduA1 GLY 157 H -0.02 0.08 -0.16 -0.55 8.43 7.77 1bduA1 GLY 157 HA2 -0.01 0.06 0.29 -0.51 4.01 3.84 1bduA1 GLY 157 HA3 -0.00 0.09 0.49 -0.51 4.01 4.07 1bduA1 LYS 158 H 0.00 0.32 -0.44 -0.55 8.42 7.75 1bduA1 LYS 158 HA 0.02 0.28 0.93 -0.75 4.32 4.80 1bduA1 LYS 158 HB2 0.05 0.08 0.03 -0.04 1.87 1.99 1bduA1 LYS 158 HB3 0.05 -0.08 -0.29 -0.04 1.79 1.43 1bduA1 LYS 158 HG2 0.03 0.02 -0.27 -0.04 1.46 1.19 1bduA1 LYS 158 HG3 0.02 0.16 -0.22 -0.04 1.46 1.38 1bduA1 LYS 158 HD2 0.04 -0.06 -0.05 -0.04 1.69 1.58 1bduA1 LYS 158 HD3 0.04 0.03 -0.06 -0.04 1.68 1.64 1bduA1 LYS 158 HE2 0.03 0.03 -0.01 -0.04 2.99 2.99 1bduA1 LYS 158 HE3 0.03 -0.08 -0.02 -0.04 2.99 2.89 1bduA1 LEU 159 H 0.04 0.73 0.23 -0.55 8.37 8.83 1bduA1 LEU 159 HA 0.10 0.24 0.96 -0.75 4.35 4.90 1bduA1 LEU 159 HB2 0.03 0.03 0.03 -0.04 1.64 1.70 1bduA1 LEU 159 HB3 0.06 -0.04 0.16 -0.04 1.64 1.78 1bduA1 LEU 159 HG 0.28 -0.02 -0.19 -0.04 1.64 1.67 1bduA1 LEU 159 HD13 0.08 0.03 -0.02 -0.04 0.93 0.98 1bduA1 LEU 159 HD23 -0.04 0.02 -0.12 -0.04 0.89 0.71 1bduA1 SER 160 H 0.23 0.74 0.46 -0.55 8.46 9.35 1bduA1 SER 160 HA 0.17 0.22 1.02 -0.75 4.49 5.15 1bduA1 SER 160 HB2 0.31 0.06 0.14 -0.04 3.95 4.42 1bduA1 SER 160 HB3 0.11 -0.00 0.15 -0.04 3.93 4.14 1bduA1 CYS 161 H 0.15 0.52 0.36 -0.55 8.50 8.98 1bduA1 CYS 161 HA -0.01 0.34 0.97 -0.75 4.58 5.12 1bduA1 CYS 161 HB2 0.06 0.05 -0.18 -0.04 2.97 2.86 1bduA1 CYS 161 HB3 0.26 -0.07 0.06 -0.04 2.97 3.18 1bduA1 GLN 162 H -0.03 0.65 0.33 -0.55 8.47 8.87 1bduA1 GLN 162 HA -0.15 0.33 1.21 -0.75 4.36 4.99 1bduA1 GLN 162 HB2 -0.08 -0.03 -0.00 -0.04 2.15 1.99 1bduA1 GLN 162 HB3 -0.02 -0.01 0.14 -0.04 2.02 2.09 1bduA1 GLN 162 HG2 -0.05 -0.03 -0.35 -0.04 2.40 1.93 1bduA1 GLN 162 HG3 -0.16 0.06 -0.06 -0.04 2.39 2.19 1bduA1 GLN 162 HE21 -0.11 -0.00 -0.10 -0.04 6.97 6.72 1bduA1 GLN 162 HE22 -0.14 -0.00 -0.14 -0.04 7.69 7.37 1bduA1 LEU 163 H -0.21 0.58 0.37 -0.55 8.37 8.57 1bduA1 LEU 163 HA 0.06 0.21 1.08 -0.75 4.35 4.95 1bduA1 LEU 163 HB2 -0.19 0.00 0.01 -0.04 1.64 1.43 1bduA1 LEU 163 HB3 -0.04 -0.02 0.17 -0.04 1.64 1.72 1bduA1 LEU 163 HG -0.12 -0.00 -0.43 -0.04 1.64 1.05 1bduA1 LEU 163 HD13 -0.30 0.01 -0.07 -0.04 0.93 0.53 1bduA1 LEU 163 HD23 -0.15 -0.02 -0.10 -0.04 0.89 0.58 1bduA1 TYR 164 H 0.22 0.69 0.37 -0.55 8.29 9.02 1bduA1 TYR 164 HA -0.26 0.26 0.98 -0.75 4.56 4.79 1bduA1 TYR 164 HB2 -0.07 0.03 0.04 -0.04 3.06 3.02 1bduA1 TYR 164 HB3 0.05 -0.09 0.21 -0.04 2.98 3.11 1bduA1 TYR 164 HD2 -0.15 -0.05 -0.15 -0.04 7.15 6.76 1bduA1 TYR 164 HE2 -0.20 -0.01 -0.14 -0.04 6.85 6.46 1bduA1 GLN 165 H -0.88 0.81 0.28 -0.55 8.47 8.13 1bduA1 GLN 165 HA 0.04 0.28 1.11 -0.75 4.36 5.03 1bduA1 GLN 165 HB2 0.02 -0.04 -0.11 -0.04 2.15 1.99 1bduA1 GLN 165 HB3 -0.34 0.02 0.06 -0.04 2.02 1.73 1bduA1 GLN 165 HG2 0.23 -0.05 -0.40 -0.04 2.40 2.13 1bduA1 GLN 165 HG3 0.25 0.06 -0.21 -0.04 2.39 2.45 1bduA1 GLN 165 HE21 0.32 -0.09 -0.07 -0.04 6.97 7.09 1bduA1 GLN 165 HE22 0.31 0.27 0.14 -0.04 7.69 8.37 1bduA1 ARG 166 H 0.10 0.49 0.28 -0.55 8.46 8.77 1bduA1 ARG 166 HA 0.03 -0.01 0.36 -0.75 4.34 3.97 1bduA1 ARG 166 HB2 0.09 -0.02 0.07 -0.04 1.90 2.00 1bduA1 ARG 166 HB3 0.07 0.00 0.14 -0.04 1.80 1.98 1bduA1 ARG 166 HG2 0.20 0.18 0.33 -0.04 1.67 2.35 1bduA1 ARG 166 HG3 0.19 -0.10 0.17 -0.04 1.67 1.89 1bduA1 ARG 166 HD2 0.02 -0.08 0.03 -0.04 3.22 3.15 1bduA1 ARG 166 HD3 0.40 0.56 0.09 -0.04 3.22 4.24 1bduA1 SER 167 H 0.15 0.23 -0.15 -0.55 8.46 8.14 1bduA1 SER 167 HA 0.21 0.26 0.90 -0.75 4.49 5.11 1bduA1 SER 167 HB2 0.20 0.05 -0.14 -0.04 3.95 4.01 1bduA1 SER 167 HB3 0.22 -0.04 0.04 -0.04 3.93 4.11 1bduA1 CYS 168 H 0.15 0.68 0.19 -0.55 8.50 8.98 1bduA1 CYS 168 HA 0.15 0.08 0.65 -0.75 4.58 4.70 1bduA1 CYS 168 HB2 0.43 0.07 -0.27 -0.04 2.97 3.16 1bduA1 CYS 168 HB3 0.25 0.01 -0.01 -0.04 2.97 3.18 1bduA1 ASP 169 H 0.07 0.17 0.07 -0.55 8.40 8.16 1bduA1 ASP 169 HA -0.19 0.25 0.80 -0.75 4.63 4.73 1bduA1 ASP 169 HB2 0.38 0.11 0.10 -0.04 2.71 3.26 1bduA1 ASP 169 HB3 0.18 -0.07 0.25 -0.04 2.70 3.01 1bduA1 VAL 170 H -0.02 0.86 0.27 -0.55 8.24 8.80 1bduA1 VAL 170 HA 0.00 -0.03 0.09 -0.75 4.13 3.44 1bduA1 VAL 170 HB 0.02 0.00 0.05 -0.04 2.12 2.15 1bduA1 VAL 170 HG13 -0.17 0.01 -0.16 -0.04 0.97 0.61 1bduA1 VAL 170 HG23 -0.08 0.03 -0.08 -0.04 0.95 0.78 1bduA1 PHE 171 H 0.28 0.02 -0.08 -0.55 8.34 8.01 1bduA1 PHE 171 HA 0.12 0.18 0.45 -0.75 4.62 4.63 1bduA1 PHE 171 HB2 0.12 -0.01 0.09 -0.04 3.15 3.31 1bduA1 PHE 171 HB3 0.17 -0.09 0.11 -0.04 3.06 3.20 1bduA1 PHE 171 HD2 -0.08 -0.03 -0.15 -0.04 7.28 6.98 1bduA1 PHE 171 HE2 -0.04 0.10 -0.23 -0.04 7.38 7.17 1bduA1 PHE 171 HZ -0.02 0.03 -0.13 -0.04 7.32 7.17 1bduA1 LEU 172 H 0.28 -0.04 -0.05 -0.55 8.37 8.01 1bduA1 LEU 172 HA 0.01 0.22 0.57 -0.75 4.35 4.41 1bduA1 LEU 172 HB2 0.23 -0.04 0.08 -0.04 1.64 1.87 1bduA1 LEU 172 HB3 0.14 -0.07 0.13 -0.04 1.64 1.80 1bduA1 LEU 172 HG 0.02 -0.01 -0.04 -0.04 1.64 1.57 1bduA1 LEU 172 HD13 0.07 0.02 0.06 -0.04 0.93 1.03 1bduA1 LEU 172 HD23 0.07 0.01 -0.02 -0.04 0.89 0.90 1bduA1 GLY 173 H 0.10 0.21 0.06 -0.55 8.43 8.25 1bduA1 GLY 173 HA2 -0.02 0.11 0.31 -0.51 4.01 3.90 1bduA1 GLY 173 HA3 0.06 -0.04 0.30 -0.51 4.01 3.82 1bduA1 LEU 174 H 0.03 0.42 -0.06 -0.55 8.37 8.22 1bduA1 LEU 174 HA -0.00 -0.05 0.27 -0.75 4.35 3.80 1bduA1 LEU 174 HB2 -0.09 -0.08 -0.07 -0.04 1.64 1.35 1bduA1 LEU 174 HB3 0.01 0.32 0.07 -0.04 1.64 2.00 1bduA1 LEU 174 HG -0.29 0.02 -0.27 -0.04 1.64 1.05 1bduA1 LEU 174 HD13 -0.78 -0.04 -0.06 -0.04 0.93 0.02 1bduA1 LEU 174 HD23 -0.41 0.01 -0.11 -0.04 0.89 0.34 1bduA1 PRO 175 HA -0.36 0.03 0.47 -0.51 4.44 4.07 1bduA1 PRO 175 HB2 -0.22 0.02 0.01 -0.04 2.28 2.05 1bduA1 PRO 175 HB3 -0.52 0.01 0.11 -0.04 2.02 1.57 1bduA1 PRO 175 HG2 -0.10 0.08 -0.07 -0.04 2.03 1.89 1bduA1 PRO 175 HG3 -0.26 0.16 0.02 -0.04 2.03 1.91 1bduA1 PRO 175 HD2 -0.06 0.01 -0.37 -0.04 3.68 3.22 1bduA1 PRO 175 HD3 -0.21 0.21 0.04 -0.04 3.65 3.64 1bduA1 PHE 176 H 0.09 0.31 -0.41 -0.55 8.34 7.77 1bduA1 PHE 176 HA -0.08 0.00 0.41 -0.75 4.62 4.20 1bduA1 PHE 176 HB2 -0.05 0.04 0.09 -0.04 3.15 3.19 1bduA1 PHE 176 HB3 -0.01 0.30 0.19 -0.04 3.06 3.49 1bduA1 PHE 176 HD2 0.01 0.04 -0.22 -0.04 7.28 7.06 1bduA1 PHE 176 HE2 0.05 -0.03 -0.08 -0.04 7.38 7.29 1bduA1 PHE 176 HZ 0.05 -0.01 -0.14 -0.04 7.32 7.18 1bduA1 ASN 177 H 0.19 0.51 0.06 -0.55 8.53 8.75 1bduA1 ASN 177 HA 0.23 -0.00 0.47 -0.75 4.76 4.70 1bduA1 ASN 177 HB2 0.11 0.09 0.11 -0.04 2.88 3.16 1bduA1 ASN 177 HB3 0.27 -0.05 -0.00 -0.04 2.79 2.97 1bduA1 ASN 177 HD21 0.21 -0.04 -0.05 -0.04 7.03 7.11 1bduA1 ASN 177 HD22 0.31 -0.02 -0.03 -0.04 7.74 7.95 1bduA1 ILE 178 H -0.08 0.58 -0.15 -0.55 8.25 8.05 1bduA1 ILE 178 HA 0.02 -0.02 0.31 -0.75 4.18 3.73 1bduA1 ILE 178 HB -0.33 0.13 0.14 -0.04 1.89 1.79 1bduA1 ILE 178 HG12 -0.03 -0.05 -0.05 -0.04 1.49 1.31 1bduA1 ILE 178 HG13 -0.23 0.01 -0.01 -0.04 1.21 0.94 1bduA1 ILE 178 HG23 -0.54 -0.01 -0.08 -0.04 0.93 0.26 1bduA1 ILE 178 HD13 -0.36 -0.01 -0.12 -0.04 0.88 0.34 1bduA1 ALA 179 H -0.25 0.46 -0.08 -0.55 8.40 7.99 1bduA1 ALA 179 HA -0.54 0.03 0.23 -0.75 4.34 3.30 1bduA1 ALA 179 HB3 -0.15 0.01 0.07 -0.04 1.41 1.30 1bduA1 SER 180 H -0.21 0.52 -0.29 -0.55 8.46 7.94 1bduA1 SER 180 HA -0.23 -0.02 0.30 -0.75 4.49 3.78 1bduA1 SER 180 HB2 -0.21 -0.00 0.11 -0.04 3.95 3.80 1bduA1 SER 180 HB3 -0.08 0.16 0.19 -0.04 3.93 4.16 1bduA1 TYR 181 H -0.16 0.49 -0.15 -0.55 8.29 7.92 1bduA1 TYR 181 HA -0.24 0.01 0.34 -0.75 4.56 3.92 1bduA1 TYR 181 HB2 -0.70 0.16 0.14 -0.04 3.06 2.61 1bduA1 TYR 181 HB3 -0.96 -0.03 -0.06 -0.04 2.98 1.90 1bduA1 TYR 181 HD2 -0.27 0.15 0.00 -0.04 7.15 6.99 1bduA1 TYR 181 HE2 -1.12 -0.02 -0.07 -0.04 6.85 5.60 1bduA1 ALA 182 H -0.52 0.68 0.03 -0.55 8.40 8.04 1bduA1 ALA 182 HA -0.20 -0.01 0.46 -0.75 4.34 3.85 1bduA1 ALA 182 HB3 -0.46 0.02 0.06 -0.04 1.41 1.00 1bduA1 LEU 183 H -0.08 0.48 -0.35 -0.55 8.37 7.87 1bduA1 LEU 183 HA 0.11 0.02 0.45 -0.75 4.35 4.17 1bduA1 LEU 183 HB2 -0.02 0.19 0.09 -0.04 1.64 1.87 1bduA1 LEU 183 HB3 -0.17 0.13 0.07 -0.04 1.64 1.63 1bduA1 LEU 183 HG -0.51 -0.03 -0.12 -0.04 1.64 0.95 1bduA1 LEU 183 HD13 -0.47 -0.01 -0.05 -0.04 0.93 0.36 1bduA1 LEU 183 HD23 -0.48 -0.02 -0.10 -0.04 0.89 0.26 1bduA1 LEU 184 H -0.12 0.40 -0.06 -0.55 8.37 8.04 1bduA1 LEU 184 HA -0.03 0.01 0.50 -0.75 4.35 4.07 1bduA1 LEU 184 HB2 -0.10 0.03 0.10 -0.04 1.64 1.63 1bduA1 LEU 184 HB3 -0.09 0.12 0.13 -0.04 1.64 1.75 1bduA1 LEU 184 HG 0.15 -0.02 -0.19 -0.04 1.64 1.55 1bduA1 LEU 184 HD13 0.09 -0.01 -0.02 -0.04 0.93 0.95 1bduA1 LEU 184 HD23 -0.07 -0.01 -0.08 -0.04 0.89 0.69 1bduA1 VAL 185 H 0.05 0.53 -0.14 -0.55 8.24 8.13 1bduA1 VAL 185 HA 0.26 -0.00 0.33 -0.75 4.13 3.96 1bduA1 VAL 185 HB 0.05 0.13 0.09 -0.04 2.12 2.35 1bduA1 VAL 185 HG13 0.12 -0.01 -0.18 -0.04 0.97 0.86 1bduA1 VAL 185 HG23 0.16 0.07 -0.04 -0.04 0.95 1.11 1bduA1 HIS 186 H 0.20 0.46 -0.17 -0.55 8.41 8.36 1bduA1 HIS 186 HA 0.06 0.00 0.45 -0.75 4.63 4.40 1bduA1 HIS 186 HB2 0.06 0.14 0.16 -0.04 3.26 3.58 1bduA1 HIS 186 HB3 0.07 -0.03 -0.02 -0.04 3.20 3.18 1bduA1 HIS 186 HD2 0.07 0.00 0.04 -0.04 6.97 7.03 1bduA1 HIS 186 HE1 0.15 -0.02 -0.00 -0.04 7.75 7.84 1bduA1 MET 187 H 0.06 0.46 -0.14 -0.55 8.47 8.31 1bduA1 MET 187 HA 0.03 0.03 0.46 -0.75 4.52 4.29 1bduA1 MET 187 HB2 -0.10 0.05 0.18 -0.04 2.15 2.24 1bduA1 MET 187 HB3 -0.32 -0.05 0.01 -0.04 2.03 1.64 1bduA1 MET 187 HG2 -0.70 -0.04 -0.01 -0.04 2.63 1.84 1bduA1 MET 187 HG3 -0.04 0.08 0.02 -0.04 2.56 2.58 1bduA1 MET 187 HE3 -0.28 -0.01 -0.06 -0.04 2.10 1.71 1bduA1 MET 188 H 0.00 0.67 -0.01 -0.55 8.47 8.58 1bduA1 MET 188 HA -0.08 -0.04 0.38 -0.75 4.52 4.02 1bduA1 MET 188 HB2 -0.06 0.12 0.11 -0.04 2.15 2.28 1bduA1 MET 188 HB3 -0.27 -0.02 -0.09 -0.04 2.03 1.61 1bduA1 MET 188 HG2 -0.04 0.03 -0.00 -0.04 2.63 2.58 1bduA1 MET 188 HG3 -0.31 -0.04 -0.09 -0.04 2.56 2.07 1bduA1 MET 188 HE3 -0.06 -0.01 -0.05 -0.04 2.10 1.94 1bduA1 ALA 189 H 0.01 0.62 -0.19 -0.55 8.40 8.29 1bduA1 ALA 189 HA -0.02 -0.05 0.31 -0.75 4.34 3.83 1bduA1 ALA 189 HB3 0.00 0.08 -0.03 -0.04 1.41 1.42 1bduA1 GLN 190 H 0.06 0.53 -0.12 -0.55 8.47 8.39 1bduA1 GLN 190 HA 0.04 -0.00 0.32 -0.75 4.36 3.97 1bduA1 GLN 190 HB2 0.11 0.14 0.20 -0.04 2.15 2.56 1bduA1 GLN 190 HB3 0.15 0.04 0.15 -0.04 2.02 2.32 1bduA1 GLN 190 HG2 0.05 -0.01 0.04 -0.04 2.40 2.43 1bduA1 GLN 190 HG3 0.06 -0.03 0.06 -0.04 2.39 2.44 1bduA1 GLN 190 HE21 0.02 0.17 -0.18 -0.04 6.97 6.93 1bduA1 GLN 190 HE22 0.02 -0.03 -0.06 -0.04 7.69 7.58 1bduA1 GLN 191 H 0.04 0.47 -0.20 -0.55 8.47 8.24 1bduA1 GLN 191 HA 0.01 0.03 0.28 -0.75 4.36 3.93 1bduA1 GLN 191 HB2 -0.03 0.09 0.12 -0.04 2.15 2.30 1bduA1 GLN 191 HB3 -0.04 -0.10 0.01 -0.04 2.02 1.86 1bduA1 GLN 191 HG2 0.14 0.28 0.03 -0.04 2.40 2.81 1bduA1 GLN 191 HG3 0.05 -0.20 -0.09 -0.04 2.39 2.11 1bduA1 GLN 191 HE21 -0.09 0.40 -0.16 -0.04 6.97 7.08 1bduA1 GLN 191 HE22 0.15 -0.03 -0.13 -0.04 7.69 7.65 1bduA1 CYS 192 H -0.03 0.50 -0.18 -0.55 8.50 8.24 1bduA1 CYS 192 HA -0.04 0.12 0.75 -0.75 4.58 4.66 1bduA1 CYS 192 HB2 -0.05 -0.02 -0.00 -0.04 2.97 2.86 1bduA1 CYS 192 HB3 -0.05 0.01 0.04 -0.04 2.97 2.93 1bduA1 ASP 193 H -0.01 0.40 -0.32 -0.55 8.40 7.93 1bduA1 ASP 193 HA -0.00 0.04 0.30 -0.75 4.63 4.21 1bduA1 ASP 193 HB2 -0.01 0.14 0.03 -0.04 2.71 2.83 1bduA1 ASP 193 HB3 -0.01 -0.10 0.22 -0.04 2.70 2.77 1bduA1 LEU 194 H -0.01 0.39 -0.17 -0.55 8.37 8.03 1bduA1 LEU 194 HA -0.00 0.18 0.95 -0.75 4.35 4.73 1bduA1 LEU 194 HB2 -0.01 -0.09 -0.01 -0.04 1.64 1.48 1bduA1 LEU 194 HB3 -0.00 0.01 -0.02 -0.04 1.64 1.59 1bduA1 LEU 194 HG -0.03 0.19 -0.27 -0.04 1.64 1.50 1bduA1 LEU 194 HD13 -0.03 -0.02 -0.13 -0.04 0.93 0.70 1bduA1 LEU 194 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.68 1bduA1 GLU 195 H 0.01 0.59 0.33 -0.55 8.60 8.98 1bduA1 GLU 195 HA 0.01 0.11 0.76 -0.75 4.29 4.41 1bduA1 GLU 195 HB2 0.02 0.08 0.06 -0.04 2.09 2.20 1bduA1 GLU 195 HB3 0.02 0.02 0.07 -0.04 1.99 2.06 1bduA1 GLU 195 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 1bduA1 GLU 195 HG3 0.02 -0.03 0.03 -0.04 2.34 2.31 1bduA1 VAL 196 H -0.01 0.12 0.13 -0.55 8.24 7.93 1bduA1 VAL 196 HA -0.02 0.14 0.80 -0.75 4.13 4.30 1bduA1 VAL 196 HB -0.16 0.00 -0.01 -0.04 2.12 1.91 1bduA1 VAL 196 HG13 -0.45 0.02 -0.08 -0.04 0.97 0.42 1bduA1 VAL 196 HG23 -0.07 -0.01 -0.09 -0.04 0.95 0.73 1bduA1 GLY 197 H 0.05 0.66 0.17 -0.55 8.43 8.77 1bduA1 GLY 197 HA2 0.06 0.15 0.81 -0.51 4.01 4.51 1bduA1 GLY 197 HA3 0.08 -0.01 0.20 -0.51 4.01 3.77 1bduA1 ASP 198 H 0.10 0.14 0.19 -0.55 8.40 8.28 1bduA1 ASP 198 HA 0.12 0.29 1.19 -0.75 4.63 5.48 1bduA1 ASP 198 HB2 0.05 -0.04 0.06 -0.04 2.71 2.73 1bduA1 ASP 198 HB3 0.04 0.02 -0.11 -0.04 2.70 2.61 1bduA1 PHE 199 H 0.28 0.59 0.41 -0.55 8.34 9.08 1bduA1 PHE 199 HA 0.08 0.27 0.98 -0.75 4.62 5.20 1bduA1 PHE 199 HB2 0.08 0.03 0.10 -0.04 3.15 3.32 1bduA1 PHE 199 HB3 0.18 -0.05 0.23 -0.04 3.06 3.39 1bduA1 PHE 199 HD2 0.06 0.03 -0.01 -0.04 7.28 7.32 1bduA1 PHE 199 HE2 0.00 -0.05 -0.11 -0.04 7.38 7.18 1bduA1 PHE 199 HZ 0.09 -0.05 -0.09 -0.04 7.32 7.23 1bduA1 VAL 200 H -0.22 0.75 0.33 -0.55 8.24 8.54 1bduA1 VAL 200 HA -0.21 0.26 1.03 -0.75 4.13 4.46 1bduA1 VAL 200 HB -0.17 -0.05 0.16 -0.04 2.12 2.03 1bduA1 VAL 200 HG13 -0.16 -0.00 -0.15 -0.04 0.97 0.62 1bduA1 VAL 200 HG23 -0.10 -0.01 -0.16 -0.04 0.95 0.65 1bduA1 TRP 201 H -0.07 0.62 0.32 -0.55 7.97 8.30 1bduA1 TRP 201 HA -0.39 0.12 1.01 -0.75 4.62 4.60 1bduA1 TRP 201 HB2 -0.14 0.00 -0.03 -0.04 3.23 3.02 1bduA1 TRP 201 HB3 0.02 -0.05 0.12 -0.04 3.23 3.28 1bduA1 TRP 201 HD1 0.15 -0.00 -0.10 -0.04 7.22 7.23 1bduA1 TRP 201 HE1 0.06 -0.05 -0.15 -0.04 10.20 10.02 1bduA1 TRP 201 HE3 0.08 -0.07 -0.22 -0.04 7.59 7.33 1bduA1 TRP 201 HZ2 0.01 -0.03 -0.20 -0.04 7.44 7.18 1bduA1 TRP 201 HZ3 0.15 0.01 -0.20 -0.04 7.13 7.06 1bduA1 TRP 201 HH2 -0.01 -0.00 -0.18 -0.04 7.19 6.96 1bduA1 THR 202 H -0.70 0.70 0.33 -0.55 8.28 8.06 1bduA1 THR 202 HA -0.54 0.31 1.18 -0.75 4.39 4.59 1bduA1 THR 202 HB -0.34 0.06 0.21 -0.04 4.32 4.21 1bduA1 THR 202 HG23 -0.26 -0.02 -0.13 -0.04 1.22 0.77 1bduA1 GLY 203 H -0.76 0.59 0.34 -0.55 8.43 8.06 1bduA1 GLY 203 HA2 -0.94 0.24 1.08 -0.51 4.01 3.88 1bduA1 GLY 203 HA3 -0.78 -0.02 0.22 -0.51 4.01 2.91 1bduA1 GLY 204 H -0.36 0.67 0.12 -0.55 8.43 8.31 1bduA1 GLY 204 HA2 -0.38 0.05 0.70 -0.51 4.01 3.87 1bduA1 GLY 204 HA3 0.04 0.10 0.46 -0.51 4.01 4.10 1bduA1 ASP 205 H 0.25 0.52 0.30 -0.55 8.40 8.93 1bduA1 ASP 205 HA 0.32 0.20 0.61 -0.75 4.63 5.01 1bduA1 ASP 205 HB2 0.18 0.00 0.16 -0.04 2.71 3.01 1bduA1 ASP 205 HB3 0.22 -0.05 0.31 -0.04 2.70 3.14 1bduA1 THR 206 H 0.19 0.82 0.43 -0.55 8.28 9.16 1bduA1 THR 206 HA 0.11 0.04 0.73 -0.75 4.39 4.51 1bduA1 THR 206 HB 0.10 0.01 0.08 -0.04 4.32 4.48 1bduA1 THR 206 HG23 0.16 -0.03 -0.13 -0.04 1.22 1.18 1bduA1 HIS 207 H -0.25 0.54 0.42 -0.55 8.41 8.57 1bduA1 HIS 207 HA -0.01 0.33 1.22 -0.75 4.63 5.41 1bduA1 HIS 207 HB2 -0.15 -0.02 -0.08 -0.04 3.26 2.97 1bduA1 HIS 207 HB3 -0.03 0.01 -0.32 -0.04 3.20 2.82 1bduA1 HIS 207 HD2 -0.43 -0.12 -0.27 -0.04 6.97 6.10 1bduA1 HIS 207 HE1 0.13 -0.08 -0.14 -0.04 7.75 7.62 1bduA1 LEU 208 H 0.03 0.74 0.35 -0.55 8.37 8.95 1bduA1 LEU 208 HA 0.12 -0.03 1.00 -0.75 4.35 4.69 1bduA1 LEU 208 HB2 0.01 0.06 0.12 -0.04 1.64 1.79 1bduA1 LEU 208 HB3 0.06 0.06 -0.05 -0.04 1.64 1.66 1bduA1 LEU 208 HG 0.00 0.01 -0.18 -0.04 1.64 1.43 1bduA1 LEU 208 HD13 -0.03 0.04 -0.06 -0.04 0.93 0.83 1bduA1 LEU 208 HD23 0.12 -0.02 0.02 -0.04 0.89 0.97 1bduA1 TYR 209 H 0.21 0.06 0.13 -0.55 8.29 8.15 1bduA1 TYR 209 HA -0.04 0.23 0.72 -0.75 4.56 4.71 1bduA1 TYR 209 HB2 -0.72 -0.01 0.12 -0.04 3.06 2.41 1bduA1 TYR 209 HB3 -0.36 -0.06 0.00 -0.04 2.98 2.52 1bduA1 TYR 209 HD2 0.03 -0.05 0.03 -0.04 7.15 7.11 1bduA1 TYR 209 HE2 0.15 -0.02 -0.04 -0.04 6.85 6.89 1bduA1 SER 210 H 0.01 0.69 0.27 -0.55 8.46 8.88 1bduA1 SER 210 HA 0.00 0.10 0.33 -0.75 4.49 4.17 1bduA1 SER 210 HB2 0.01 0.02 0.05 -0.04 3.95 3.99 1bduA1 SER 210 HB3 -0.00 0.05 0.01 -0.04 3.93 3.95 1bduA1 ASN 211 H -0.01 0.09 -0.17 -0.55 8.53 7.89 1bduA1 ASN 211 HA 0.02 0.13 0.57 -0.75 4.76 4.73 1bduA1 ASN 211 HB2 0.03 0.05 0.16 -0.04 2.88 3.07 1bduA1 ASN 211 HB3 0.01 -0.01 0.07 -0.04 2.79 2.80 1bduA1 ASN 211 HD21 -0.01 0.08 -0.19 -0.04 7.03 6.86 1bduA1 ASN 211 HD22 0.03 0.00 -0.12 -0.04 7.74 7.60 1bduA1 HIS 212 H 0.02 0.53 -0.61 -0.55 8.41 7.81 1bduA1 HIS 212 HA -0.17 0.26 0.92 -0.75 4.63 4.89 1bduA1 HIS 212 HB2 -0.03 0.11 0.06 -0.04 3.26 3.35 1bduA1 HIS 212 HB3 -0.42 -0.06 0.19 -0.04 3.20 2.86 1bduA1 HIS 212 HD2 -0.07 0.29 -0.23 -0.04 6.97 6.91 1bduA1 HIS 212 HE1 0.06 -0.06 -0.02 -0.04 7.75 7.69 1bduA1 MET 213 H 0.03 0.38 0.02 -0.55 8.47 8.35 1bduA1 MET 213 HA -0.01 0.07 0.48 -0.75 4.52 4.31 1bduA1 MET 213 HB2 0.05 0.00 0.16 -0.04 2.15 2.33 1bduA1 MET 213 HB3 0.14 0.03 0.00 -0.04 2.03 2.15 1bduA1 MET 213 HG2 0.03 0.19 0.19 -0.04 2.63 2.99 1bduA1 MET 213 HG3 0.05 0.01 0.07 -0.04 2.56 2.65 1bduA1 MET 213 HE3 0.01 0.02 -0.18 -0.04 2.10 1.90 1bduA1 ASP 214 H 0.02 0.13 -0.14 -0.55 8.40 7.86 1bduA1 ASP 214 HA 0.09 0.11 0.41 -0.75 4.63 4.48 1bduA1 ASP 214 HB2 -0.01 0.01 0.05 -0.04 2.71 2.71 1bduA1 ASP 214 HB3 0.01 0.05 0.04 -0.04 2.70 2.76 1bduA1 GLN 215 H -0.11 0.06 -0.30 -0.55 8.47 7.59 1bduA1 GLN 215 HA -0.04 0.07 0.32 -0.75 4.36 3.95 1bduA1 GLN 215 HB2 -0.67 0.07 0.09 -0.04 2.15 1.60 1bduA1 GLN 215 HB3 -0.52 0.02 -0.05 -0.04 2.02 1.43 1bduA1 GLN 215 HG2 -0.27 0.20 -0.04 -0.04 2.40 2.24 1bduA1 GLN 215 HG3 -0.11 -0.05 0.01 -0.04 2.39 2.20 1bduA1 GLN 215 HE21 -0.05 0.01 0.14 -0.04 6.97 7.03 1bduA1 GLN 215 HE22 -0.11 0.37 0.21 -0.04 7.69 8.12 1bduA1 THR 216 H -0.13 0.44 -0.11 -0.55 8.28 7.92 1bduA1 THR 216 HA 0.18 0.03 0.40 -0.75 4.39 4.25 1bduA1 THR 216 HB -0.05 -0.02 -0.00 -0.04 4.32 4.21 1bduA1 THR 216 HG23 0.07 0.09 0.02 -0.04 1.22 1.36 1bduA1 HIS 217 H -0.05 0.47 -0.11 -0.55 8.41 8.17 1bduA1 HIS 217 HA 0.01 0.04 0.54 -0.75 4.63 4.46 1bduA1 HIS 217 HB2 -0.00 0.11 0.17 -0.04 3.26 3.50 1bduA1 HIS 217 HB3 -0.00 -0.02 -0.01 -0.04 3.20 3.12 1bduA1 HIS 217 HD2 -0.00 0.01 0.00 -0.04 6.97 6.94 1bduA1 HIS 217 HE1 -0.00 -0.04 -0.02 -0.04 7.75 7.65 1bduA1 LEU 218 H 0.08 0.52 -0.10 -0.55 8.37 8.33 1bduA1 LEU 218 HA 0.05 0.00 0.44 -0.75 4.35 4.09 1bduA1 LEU 218 HB2 0.04 -0.05 0.10 -0.04 1.64 1.69 1bduA1 LEU 218 HB3 0.05 0.08 0.20 -0.04 1.64 1.93 1bduA1 LEU 218 HG 0.04 0.08 -0.23 -0.04 1.64 1.49 1bduA1 LEU 218 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 1bduA1 LEU 218 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.85 1bduA1 GLN 219 H 0.09 0.50 -0.11 -0.55 8.47 8.40 1bduA1 GLN 219 HA 0.01 0.09 0.43 -0.75 4.36 4.13 1bduA1 GLN 219 HB2 0.21 0.04 0.11 -0.04 2.15 2.47 1bduA1 GLN 219 HB3 0.11 0.01 0.11 -0.04 2.02 2.21 1bduA1 GLN 219 HG2 0.05 -0.02 -0.14 -0.04 2.40 2.25 1bduA1 GLN 219 HG3 0.04 0.18 -0.03 -0.04 2.39 2.54 1bduA1 GLN 219 HE21 0.14 -0.02 -0.11 -0.04 6.97 6.94 1bduA1 GLN 219 HE22 0.17 -0.06 -0.14 -0.04 7.69 7.61 1bduA1 LEU 220 H 0.02 0.58 -0.05 -0.55 8.37 8.37 1bduA1 LEU 220 HA -0.01 0.03 0.54 -0.75 4.35 4.15 1bduA1 LEU 220 HB2 0.01 0.10 0.15 -0.04 1.64 1.86 1bduA1 LEU 220 HB3 0.00 -0.06 0.05 -0.04 1.64 1.60 1bduA1 LEU 220 HG -0.05 0.07 0.05 -0.04 1.64 1.66 1bduA1 LEU 220 HD13 -0.10 -0.04 -0.13 -0.04 0.93 0.63 1bduA1 LEU 220 HD23 -0.06 -0.03 0.04 -0.04 0.89 0.80 1bduA1 SER 221 H 0.01 0.37 -0.45 -0.55 8.46 7.84 1bduA1 SER 221 HA 0.01 -0.03 0.47 -0.75 4.49 4.19 1bduA1 SER 221 HB2 -0.01 0.05 -0.12 -0.04 3.95 3.82 1bduA1 SER 221 HB3 0.01 -0.13 0.04 -0.04 3.93 3.80 1bduA1 ARG 222 H -0.07 0.31 -0.26 -0.55 8.46 7.89 1bduA1 ARG 222 HA -0.11 -0.03 0.76 -0.75 4.34 4.21 1bduA1 ARG 222 HB2 -0.23 0.22 0.24 -0.04 1.90 2.09 1bduA1 ARG 222 HB3 -0.77 -0.01 0.02 -0.04 1.80 1.00 1bduA1 ARG 222 HG2 -0.65 -0.05 0.06 -0.04 1.67 0.99 1bduA1 ARG 222 HG3 -0.16 -0.06 -0.03 -0.04 1.67 1.37 1bduA1 ARG 222 HD2 -0.05 -0.10 -0.02 -0.04 3.22 3.01 1bduA1 ARG 222 HD3 -0.08 0.17 0.13 -0.04 3.22 3.39 1bduA1 GLU 223 H 0.02 0.08 0.16 -0.55 8.60 8.32 1bduA1 GLU 223 HA 0.03 0.13 0.75 -0.75 4.29 4.45 1bduA1 GLU 223 HB2 0.10 -0.06 0.17 -0.04 2.09 2.26 1bduA1 GLU 223 HB3 0.08 0.09 -0.00 -0.04 1.99 2.11 1bduA1 GLU 223 HG2 0.03 0.06 0.02 -0.04 2.34 2.41 1bduA1 GLU 223 HG3 0.04 -0.05 0.05 -0.04 2.34 2.33 1bduA1 PRO 224 HA 0.13 -0.02 0.55 -0.51 4.44 4.60 1bduA1 PRO 224 HB2 0.08 0.06 -0.02 -0.04 2.28 2.35 1bduA1 PRO 224 HB3 0.08 0.01 0.08 -0.04 2.02 2.16 1bduA1 PRO 224 HG2 0.06 0.02 0.08 -0.04 2.03 2.14 1bduA1 PRO 224 HG3 0.06 -0.08 0.03 -0.04 2.03 1.99 1bduA1 PRO 224 HD2 0.04 0.09 0.26 -0.04 3.68 4.03 1bduA1 PRO 224 HD3 0.04 0.23 0.06 -0.04 3.65 3.94 1bduA1 ARG 225 H 0.10 0.02 0.12 -0.55 8.46 8.15 1bduA1 ARG 225 HA 0.03 0.16 0.71 -0.75 4.34 4.49 1bduA1 ARG 225 HB2 0.03 -0.10 0.10 -0.04 1.90 1.88 1bduA1 ARG 225 HB3 0.01 0.10 -0.04 -0.04 1.80 1.83 1bduA1 ARG 225 HG2 -0.10 0.20 0.12 -0.04 1.67 1.85 1bduA1 ARG 225 HG3 -0.04 -0.06 0.11 -0.04 1.67 1.63 1bduA1 ARG 225 HD2 -0.12 -0.03 -0.07 -0.04 3.22 2.96 1bduA1 ARG 225 HD3 -0.24 -0.05 -0.04 -0.04 3.22 2.85 1bduA1 PRO 226 HA 0.05 -0.06 0.53 -0.51 4.44 4.45 1bduA1 PRO 226 HB2 0.04 0.13 0.04 -0.04 2.28 2.44 1bduA1 PRO 226 HB3 0.03 -0.02 0.15 -0.04 2.02 2.13 1bduA1 PRO 226 HG2 0.02 0.04 0.12 -0.04 2.03 2.17 1bduA1 PRO 226 HG3 0.02 0.00 0.10 -0.04 2.03 2.11 1bduA1 PRO 226 HD2 0.01 0.09 0.26 -0.04 3.68 4.00 1bduA1 PRO 226 HD3 0.03 0.11 0.14 -0.04 3.65 3.88 1bduA1 LEU 227 H 0.07 0.02 0.21 -0.55 8.37 8.12 1bduA1 LEU 227 HA 0.10 0.12 0.60 -0.75 4.35 4.42 1bduA1 LEU 227 HB2 0.07 0.07 0.17 -0.04 1.64 1.91 1bduA1 LEU 227 HB3 0.07 0.08 -0.03 -0.04 1.64 1.72 1bduA1 LEU 227 HG 0.07 -0.04 0.06 -0.04 1.64 1.70 1bduA1 LEU 227 HD13 0.09 -0.02 -0.15 -0.04 0.93 0.80 1bduA1 LEU 227 HD23 0.04 0.00 -0.00 -0.04 0.89 0.89 1bduA1 PRO 228 HA 0.08 0.23 0.53 -0.51 4.44 4.77 1bduA1 PRO 228 HB2 -0.01 -0.08 -0.06 -0.04 2.28 2.08 1bduA1 PRO 228 HB3 0.17 0.00 -0.26 -0.04 2.02 1.89 1bduA1 PRO 228 HG2 0.10 -0.05 0.06 -0.04 2.03 2.09 1bduA1 PRO 228 HG3 -0.14 -0.02 0.03 -0.04 2.03 1.86 1bduA1 PRO 228 HD2 0.10 0.15 0.34 -0.04 3.68 4.23 1bduA1 PRO 228 HD3 0.24 0.19 0.20 -0.04 3.65 4.23 1bduA1 LYS 229 H 0.01 0.69 0.33 -0.55 8.42 8.90 1bduA1 LYS 229 HA 0.04 0.12 1.02 -0.75 4.32 4.75 1bduA1 LYS 229 HB2 0.03 0.08 0.02 -0.04 1.87 1.95 1bduA1 LYS 229 HB3 0.00 -0.05 0.17 -0.04 1.79 1.87 1bduA1 LYS 229 HG2 -0.02 -0.01 -0.42 -0.04 1.46 0.97 1bduA1 LYS 229 HG3 0.03 0.05 -0.02 -0.04 1.46 1.48 1bduA1 LYS 229 HD2 0.02 0.02 -0.04 -0.04 1.69 1.65 1bduA1 LYS 229 HD3 0.00 -0.07 -0.06 -0.04 1.68 1.51 1bduA1 LYS 229 HE2 -0.00 -0.00 -0.17 -0.04 2.99 2.78 1bduA1 LYS 229 HE3 0.02 0.04 -0.05 -0.04 2.99 2.95 1bduA1 LEU 230 H -0.06 0.18 0.12 -0.55 8.37 8.05 1bduA1 LEU 230 HA -0.26 0.26 1.08 -0.75 4.35 4.68 1bduA1 LEU 230 HB2 -0.70 -0.06 0.04 -0.04 1.64 0.87 1bduA1 LEU 230 HB3 -0.39 0.01 0.14 -0.04 1.64 1.36 1bduA1 LEU 230 HG -0.73 -0.05 -0.08 -0.04 1.64 0.74 1bduA1 LEU 230 HD13 -0.29 -0.00 -0.22 -0.04 0.93 0.38 1bduA1 LEU 230 HD23 -0.29 0.02 -0.10 -0.04 0.89 0.48 1bduA1 ILE 231 H -0.12 0.65 0.35 -0.55 8.25 8.58 1bduA1 ILE 231 HA -0.04 0.14 0.90 -0.75 4.18 4.43 1bduA1 ILE 231 HB -0.03 0.02 -0.03 -0.04 1.89 1.81 1bduA1 ILE 231 HG12 -0.04 -0.04 -0.11 -0.04 1.49 1.26 1bduA1 ILE 231 HG13 -0.06 -0.03 -0.46 -0.04 1.21 0.62 1bduA1 ILE 231 HG23 -0.06 -0.01 0.01 -0.04 0.93 0.82 1bduA1 ILE 231 HD13 -0.03 0.01 -0.12 -0.04 0.88 0.70 1bduA1 ILE 232 H -0.02 0.22 0.12 -0.55 8.25 8.02 1bduA1 ILE 232 HA -0.15 0.32 1.04 -0.75 4.18 4.63 1bduA1 ILE 232 HB 0.00 0.00 0.16 -0.04 1.89 2.01 1bduA1 ILE 232 HG12 0.11 -0.01 -0.11 -0.04 1.49 1.43 1bduA1 ILE 232 HG13 0.03 -0.02 -0.12 -0.04 1.21 1.06 1bduA1 ILE 232 HG23 -0.11 -0.02 0.02 -0.04 0.93 0.77 1bduA1 ILE 232 HD13 0.16 -0.00 -0.10 -0.04 0.88 0.90 1bduA1 LYS 233 H -0.16 0.70 0.24 -0.55 8.42 8.65 1bduA1 LYS 233 HA -0.06 0.05 0.22 -0.75 4.32 3.77 1bduA1 LYS 233 HB2 -0.10 -0.00 0.06 -0.04 1.87 1.78 1bduA1 LYS 233 HB3 -0.06 -0.05 0.12 -0.04 1.79 1.75 1bduA1 LYS 233 HG2 -0.07 -0.06 -0.08 -0.04 1.46 1.21 1bduA1 LYS 233 HG3 -0.11 0.11 -0.13 -0.04 1.46 1.29 1bduA1 LYS 233 HD2 -0.04 -0.07 -0.01 -0.04 1.69 1.52 1bduA1 LYS 233 HD3 -0.06 -0.01 -0.04 -0.04 1.68 1.53 1bduA1 LYS 233 HE2 -0.09 0.36 0.09 -0.04 2.99 3.32 1bduA1 LYS 233 HE3 -0.06 -0.07 -0.04 -0.04 2.99 2.77 1bduA1 ARG 234 H -0.11 0.22 -0.40 -0.55 8.46 7.61 1bduA1 ARG 234 HA -0.07 0.11 0.74 -0.75 4.34 4.36 1bduA1 ARG 234 HB2 -0.09 0.07 -0.32 -0.04 1.90 1.52 1bduA1 ARG 234 HB3 -0.14 -0.08 -0.08 -0.04 1.80 1.46 1bduA1 ARG 234 HG2 -0.14 0.00 -0.48 -0.04 1.67 1.01 1bduA1 ARG 234 HG3 -0.08 0.03 -0.07 -0.04 1.67 1.50 1bduA1 ARG 234 HD2 -0.08 0.00 -0.10 -0.04 3.22 3.00 1bduA1 ARG 234 HD3 -0.07 -0.01 -0.09 -0.04 3.22 3.01 1bduA1 LYS 235 H -0.07 0.16 0.06 -0.55 8.42 8.01 1bduA1 LYS 235 HA -0.08 0.21 0.93 -0.75 4.32 4.63 1bduA1 LYS 235 HB2 -0.03 -0.01 0.06 -0.04 1.87 1.85 1bduA1 LYS 235 HB3 -0.05 -0.06 0.16 -0.04 1.79 1.80 1bduA1 LYS 235 HG2 -0.06 0.17 -0.20 -0.04 1.46 1.33 1bduA1 LYS 235 HG3 -0.01 -0.01 -0.02 -0.04 1.46 1.38 1bduA1 LYS 235 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.61 1bduA1 LYS 235 HD3 -0.03 -0.08 -0.02 -0.04 1.68 1.51 1bduA1 LYS 235 HE2 -0.03 -0.02 -0.07 -0.04 2.99 2.84 1bduA1 LYS 235 HE3 -0.00 0.06 -0.20 -0.04 2.99 2.81 1bduA1 PRO 236 HA -0.19 0.03 0.51 -0.51 4.44 4.27 1bduA1 PRO 236 HB2 -0.63 0.09 -0.14 -0.04 2.28 1.56 1bduA1 PRO 236 HB3 -0.35 0.09 -0.06 -0.04 2.02 1.66 1bduA1 PRO 236 HG2 -1.62 -0.04 -0.10 -0.04 2.03 0.23 1bduA1 PRO 236 HG3 -0.45 0.01 -0.09 -0.04 2.03 1.46 1bduA1 PRO 236 HD2 -0.62 0.09 0.09 -0.04 3.68 3.20 1bduA1 PRO 236 HD3 -0.32 0.50 -0.02 -0.04 3.65 3.76 1bduA1 GLU 237 H -0.11 0.10 0.13 -0.55 8.60 8.17 1bduA1 GLU 237 HA -0.06 0.18 0.37 -0.75 4.29 4.02 1bduA1 GLU 237 HB2 -0.04 -0.03 0.14 -0.04 2.09 2.11 1bduA1 GLU 237 HB3 -0.02 -0.02 -0.05 -0.04 1.99 1.85 1bduA1 GLU 237 HG2 -0.02 0.03 0.12 -0.04 2.34 2.42 1bduA1 GLU 237 HG3 -0.03 0.04 0.05 -0.04 2.34 2.35 1bduA1 SER 238 H -0.11 0.15 -0.25 -0.55 8.46 7.70 1bduA1 SER 238 HA -0.07 0.23 0.21 -0.75 4.49 4.11 1bduA1 SER 238 HB2 -0.08 0.01 0.17 -0.04 3.95 4.01 1bduA1 SER 238 HB3 0.00 0.15 -0.11 -0.04 3.93 3.93 1bduA1 ILE 239 H -0.25 0.22 0.08 -0.55 8.25 7.75 1bduA1 ILE 239 HA 0.29 0.13 0.32 -0.75 4.18 4.16 1bduA1 ILE 239 HB -0.17 0.07 0.06 -0.04 1.89 1.80 1bduA1 ILE 239 HG12 -0.13 0.00 -0.06 -0.04 1.49 1.26 1bduA1 ILE 239 HG13 -0.03 0.00 -0.02 -0.04 1.21 1.11 1bduA1 ILE 239 HG23 -1.13 0.01 -0.08 -0.04 0.93 -0.32 1bduA1 ILE 239 HD13 -0.01 0.01 -0.10 -0.04 0.88 0.74 1bduA1 PHE 240 H -0.18 0.03 -0.41 -0.55 8.34 7.23 1bduA1 PHE 240 HA 0.15 0.21 0.66 -0.75 4.62 4.89 1bduA1 PHE 240 HB2 0.06 -0.02 -0.04 -0.04 3.15 3.11 1bduA1 PHE 240 HB3 0.07 0.07 0.09 -0.04 3.06 3.25 1bduA1 PHE 240 HD2 0.09 0.05 -0.07 -0.04 7.28 7.30 1bduA1 PHE 240 HE2 0.08 -0.01 -0.03 -0.04 7.38 7.39 1bduA1 PHE 240 HZ 0.06 -0.12 -0.06 -0.04 7.32 7.15 1bduA1 ASP 241 H 0.08 0.39 -0.36 -0.55 8.40 7.97 1bduA1 ASP 241 HA 0.09 0.24 0.81 -0.75 4.63 5.02 1bduA1 ASP 241 HB2 -0.08 -0.03 0.06 -0.04 2.71 2.62 1bduA1 ASP 241 HB3 -0.04 -0.02 0.15 -0.04 2.70 2.75 1bduA1 TYR 242 H 0.34 0.17 -0.29 -0.55 8.29 7.96 1bduA1 TYR 242 HA 0.00 0.10 0.73 -0.75 4.56 4.64 1bduA1 TYR 242 HB2 0.19 0.02 -0.02 -0.04 3.06 3.21 1bduA1 TYR 242 HB3 0.20 -0.02 -0.06 -0.04 2.98 3.05 1bduA1 TYR 242 HD2 -0.12 0.05 -0.03 -0.04 7.15 7.01 1bduA1 TYR 242 HE2 -0.05 -0.01 -0.04 -0.04 6.85 6.72 1bduA1 ARG 243 H 0.10 0.22 0.16 -0.55 8.46 8.39 1bduA1 ARG 243 HA 0.23 0.20 0.79 -0.75 4.34 4.80 1bduA1 ARG 243 HB2 0.05 -0.01 0.01 -0.04 1.90 1.90 1bduA1 ARG 243 HB3 0.14 -0.07 0.02 -0.04 1.80 1.85 1bduA1 ARG 243 HG2 0.12 0.08 -0.17 -0.04 1.67 1.67 1bduA1 ARG 243 HG3 0.06 0.10 -0.45 -0.04 1.67 1.34 1bduA1 ARG 243 HD2 0.07 -0.03 -0.05 -0.04 3.22 3.18 1bduA1 ARG 243 HD3 0.04 0.05 -0.08 -0.04 3.22 3.19 1bduA1 PHE 244 H 0.37 0.21 0.10 -0.55 8.34 8.46 1bduA1 PHE 244 HA 0.17 0.06 0.35 -0.75 4.62 4.45 1bduA1 PHE 244 HB2 -0.02 0.03 0.12 -0.04 3.15 3.24 1bduA1 PHE 244 HB3 0.10 -0.01 0.13 -0.04 3.06 3.24 1bduA1 PHE 244 HD2 -0.33 -0.03 -0.07 -0.04 7.28 6.81 1bduA1 PHE 244 HE2 -0.09 -0.02 0.03 -0.04 7.38 7.26 1bduA1 PHE 244 HZ -0.03 -0.04 0.02 -0.04 7.32 7.23 1bduA1 GLU 245 H 0.18 0.06 -0.27 -0.55 8.60 8.03 1bduA1 GLU 245 HA -0.09 0.16 0.39 -0.75 4.29 4.00 1bduA1 GLU 245 HB2 0.03 0.05 0.11 -0.04 2.09 2.25 1bduA1 GLU 245 HB3 0.16 -0.02 0.06 -0.04 1.99 2.15 1bduA1 GLU 245 HG2 0.02 0.04 -0.21 -0.04 2.34 2.14 1bduA1 GLU 245 HG3 0.03 0.04 -0.06 -0.04 2.34 2.31 1bduA1 ASP 246 H -0.15 0.55 -0.42 -0.55 8.40 7.84 1bduA1 ASP 246 HA -0.21 0.07 0.58 -0.75 4.63 4.32 1bduA1 ASP 246 HB2 -0.80 0.12 0.10 -0.04 2.71 2.09 1bduA1 ASP 246 HB3 -0.52 -0.02 0.12 -0.04 2.70 2.24 1bduA1 PHE 247 H -0.19 0.31 -0.21 -0.55 8.34 7.70 1bduA1 PHE 247 HA -0.16 0.29 1.10 -0.75 4.62 5.10 1bduA1 PHE 247 HB2 -0.36 0.01 0.08 -0.04 3.15 2.84 1bduA1 PHE 247 HB3 -0.29 -0.02 -0.05 -0.04 3.06 2.66 1bduA1 PHE 247 HD2 -0.21 0.09 -0.03 -0.04 7.28 7.09 1bduA1 PHE 247 HE2 -0.10 -0.00 -0.15 -0.04 7.38 7.08 1bduA1 PHE 247 HZ -0.34 0.00 -0.09 -0.04 7.32 6.85 1bduA1 GLU 248 H -0.07 0.68 0.37 -0.55 8.60 9.03 1bduA1 GLU 248 HA -0.11 0.14 0.93 -0.75 4.29 4.49 1bduA1 GLU 248 HB2 -0.07 0.02 0.07 -0.04 2.09 2.07 1bduA1 GLU 248 HB3 -0.07 0.00 -0.11 -0.04 1.99 1.78 1bduA1 GLU 248 HG2 -0.06 -0.01 0.07 -0.04 2.34 2.30 1bduA1 GLU 248 HG3 -0.08 0.08 -0.29 -0.04 2.34 2.01 1bduA1 ILE 249 H -0.11 0.20 0.18 -0.55 8.25 7.97 1bduA1 ILE 249 HA -0.22 0.22 0.89 -0.75 4.18 4.32 1bduA1 ILE 249 HB -0.14 -0.03 0.15 -0.04 1.89 1.83 1bduA1 ILE 249 HG12 -0.30 -0.07 -0.20 -0.04 1.49 0.89 1bduA1 ILE 249 HG13 -0.34 -0.04 -0.04 -0.04 1.21 0.75 1bduA1 ILE 249 HG23 -0.24 0.00 -0.15 -0.04 0.93 0.50 1bduA1 ILE 249 HD13 -0.77 0.03 -0.13 -0.04 0.88 -0.03 1bduA1 GLU 250 H -0.07 0.74 0.33 -0.55 8.60 9.06 1bduA1 GLU 250 HA -0.00 0.10 0.90 -0.75 4.29 4.53 1bduA1 GLU 250 HB2 -0.03 -0.00 -0.07 -0.04 2.09 1.94 1bduA1 GLU 250 HB3 -0.02 0.05 0.18 -0.04 1.99 2.16 1bduA1 GLU 250 HG2 0.00 0.01 -0.06 -0.04 2.34 2.25 1bduA1 GLU 250 HG3 -0.00 -0.02 0.06 -0.04 2.34 2.34 1bduA1 GLY 251 H 0.03 0.15 0.16 -0.55 8.43 8.22 1bduA1 GLY 251 HA2 0.03 0.02 0.29 -0.51 4.01 3.84 1bduA1 GLY 251 HA3 0.04 0.12 0.39 -0.51 4.01 4.04 1bduA1 TYR 252 H 0.13 0.05 -0.14 -0.55 8.29 7.78 1bduA1 TYR 252 HA -0.01 0.24 0.75 -0.75 4.56 4.79 1bduA1 TYR 252 HB2 -0.02 -0.05 -0.11 -0.04 3.06 2.84 1bduA1 TYR 252 HB3 -0.02 -0.04 0.11 -0.04 2.98 2.99 1bduA1 TYR 252 HD2 -0.01 0.02 0.01 -0.04 7.15 7.13 1bduA1 TYR 252 HE2 -0.04 0.07 -0.06 -0.04 6.85 6.79 1bduA1 ASP 253 H -0.11 0.30 0.01 -0.55 8.40 8.06 1bduA1 ASP 253 HA -0.24 0.17 0.90 -0.75 4.63 4.70 1bduA1 ASP 253 HB2 -0.07 -0.07 -0.22 -0.04 2.71 2.31 1bduA1 ASP 253 HB3 -0.09 0.02 0.13 -0.04 2.70 2.72 1bduA1 PRO 254 HA -0.19 0.15 0.63 -0.51 4.44 4.52 1bduA1 PRO 254 HB2 -0.14 0.16 -0.20 -0.04 2.28 2.06 1bduA1 PRO 254 HB3 -0.42 0.01 0.07 -0.04 2.02 1.64 1bduA1 PRO 254 HG2 -0.26 0.02 -0.08 -0.04 2.03 1.67 1bduA1 PRO 254 HG3 -0.51 -0.09 0.00 -0.04 2.03 1.39 1bduA1 PRO 254 HD2 -0.45 0.12 0.07 -0.04 3.68 3.38 1bduA1 PRO 254 HD3 -1.56 0.04 -0.26 -0.04 3.65 1.83 1bduA1 HIS 255 H 0.12 0.58 0.17 -0.55 8.41 8.74 1bduA1 HIS 255 HA -0.04 0.08 0.67 -0.75 4.63 4.58 1bduA1 HIS 255 HB2 -0.01 0.05 -0.18 -0.04 3.26 3.08 1bduA1 HIS 255 HB3 -0.00 0.00 0.08 -0.04 3.20 3.23 1bduA1 HIS 255 HD2 -0.01 0.09 -0.10 -0.04 6.97 6.91 1bduA1 HIS 255 HE1 0.01 -0.09 0.05 -0.04 7.75 7.68 1bduA1 PRO 256 HA 0.01 -0.00 0.35 -0.51 4.44 4.29 1bduA1 PRO 256 HB2 0.04 0.06 0.04 -0.04 2.28 2.37 1bduA1 PRO 256 HB3 0.03 -0.02 0.12 -0.04 2.02 2.10 1bduA1 PRO 256 HG2 0.04 0.02 0.07 -0.04 2.03 2.11 1bduA1 PRO 256 HG3 0.02 0.04 0.05 -0.04 2.03 2.10 1bduA1 PRO 256 HD2 0.10 0.12 0.15 -0.04 3.68 4.00 1bduA1 PRO 256 HD3 0.08 0.13 0.20 -0.04 3.65 4.02 1bduA1 GLY 257 H 0.02 0.07 0.16 -0.55 8.43 8.13 1bduA1 GLY 257 HA2 0.01 -0.01 0.59 -0.51 4.01 4.09 1bduA1 GLY 257 HA3 0.02 0.03 0.35 -0.51 4.01 3.90 1bduA1 ILE 258 H 0.07 0.18 0.14 -0.55 8.25 8.09 1bduA1 ILE 258 HA 0.08 0.16 0.89 -0.75 4.18 4.55 1bduA1 ILE 258 HB 0.33 -0.04 0.08 -0.04 1.89 2.22 1bduA1 ILE 258 HG12 0.09 0.03 -0.11 -0.04 1.49 1.46 1bduA1 ILE 258 HG13 0.09 0.05 -0.19 -0.04 1.21 1.12 1bduA1 ILE 258 HG23 0.11 0.01 -0.08 -0.04 0.93 0.93 1bduA1 ILE 258 HD13 0.16 0.02 -0.03 -0.04 0.88 0.99 1bduA1 LYS 259 H 0.05 0.15 0.06 -0.55 8.42 8.12 1bduA1 LYS 259 HA 0.07 0.13 0.83 -0.75 4.32 4.59 1bduA1 LYS 259 HB2 0.01 -0.00 0.10 -0.04 1.87 1.94 1bduA1 LYS 259 HB3 0.01 0.00 -0.09 -0.04 1.79 1.67 1bduA1 LYS 259 HG2 0.03 0.01 -0.07 -0.04 1.46 1.39 1bduA1 LYS 259 HG3 0.02 0.01 -0.03 -0.04 1.46 1.42 1bduA1 LYS 259 HD2 0.03 -0.00 -0.03 -0.04 1.69 1.65 1bduA1 LYS 259 HD3 0.05 0.05 -0.03 -0.04 1.68 1.70 1bduA1 LYS 259 HE2 0.05 0.00 -0.14 -0.04 2.99 2.86 1bduA1 LYS 259 HE3 0.04 0.00 -0.05 -0.04 2.99 2.94 1bduA1 ALA 260 H 0.03 0.18 0.13 -0.55 8.40 8.19 1bduA1 ALA 260 HA -0.24 0.23 0.98 -0.75 4.34 4.55 1bduA1 ALA 260 HB3 -0.21 -0.00 0.03 -0.04 1.41 1.18 1bduA1 PRO 261 HA 0.01 0.09 0.62 -0.51 4.44 4.65 1bduA1 PRO 261 HB2 0.01 0.04 -0.01 -0.04 2.28 2.28 1bduA1 PRO 261 HB3 0.00 0.02 0.05 -0.04 2.02 2.05 1bduA1 PRO 261 HG2 0.06 0.02 0.02 -0.04 2.03 2.09 1bduA1 PRO 261 HG3 0.01 0.04 0.04 -0.04 2.03 2.08 1bduA1 PRO 261 HD2 -0.02 0.12 0.26 -0.04 3.68 4.00 1bduA1 PRO 261 HD3 -0.03 0.19 0.01 -0.04 3.65 3.78 1bduA1 VAL 262 H -0.01 0.24 0.19 -0.55 8.24 8.11 1bduA1 VAL 262 HA -0.05 0.09 0.86 -0.75 4.13 4.27 1bduA1 VAL 262 HB -0.11 0.08 0.09 -0.04 2.12 2.14 1bduA1 VAL 262 HG13 -0.03 0.00 -0.17 -0.04 0.97 0.74 1bduA1 VAL 262 HG23 -0.05 0.00 -0.01 -0.04 0.95 0.84 1bduA1 ALA 263 H -0.09 0.06 0.12 -0.55 8.40 7.94 1bduA1 ALA 263 HA -0.03 0.14 0.74 -0.75 4.34 4.44 1bduA1 ALA 263 HB3 -0.02 -0.01 0.09 -0.04 1.41 1.43 1bduA1 ILE 264 H -0.03 0.12 0.06 -0.55 8.25 7.85 1bduA1 ILE 264 HA -0.05 0.19 0.49 -0.75 4.18 4.06 1bduA1 ILE 264 HB -0.04 0.00 -0.13 -0.04 1.89 1.68 1bduA1 ILE 264 HG12 -0.06 -0.00 -0.03 -0.04 1.49 1.36 1bduA1 ILE 264 HG13 -0.06 0.02 0.03 -0.04 1.21 1.15 1bduA1 ILE 264 HG23 -0.03 0.01 0.04 -0.04 0.93 0.91 1bduA1 ILE 264 HD13 -0.09 0.03 -0.05 -0.04 0.88 0.72