============================================================================= 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. TYR 1 0.840 -6.018 -12.422 -25.897 -99.200 -91.000 PHE 3 1.000 -10.047 -2.587 -27.601 -99.200 -91.000 PHE 11 1.000 -20.853 14.550 -15.639 -99.200 -91.000 TRP 16 1.040 -14.369 19.407 -9.867 -99.200 -91.000 TRP6 16 1.020 -14.454 17.039 -10.013 -99.200 -91.000 TRP 24 1.040 -8.269 -2.325 -18.465 -99.200 -91.000 TRP6 24 1.020 -6.312 -2.743 -17.205 -99.200 -91.000 HIS 31 0.900 -5.065 2.363 -26.682 -99.200 -91.000 TRP 33 1.040 -8.305 11.181 -23.713 -99.200 -91.000 TRP6 33 1.020 -10.314 11.320 -24.947 -99.200 -91.000 PHE 42 1.000 -0.751 5.240 -29.297 -99.200 -91.000 TRP 46 1.040 1.886 -4.156 -27.899 -99.200 -91.000 TRP6 46 1.020 -0.308 -4.594 -27.119 -99.200 -91.000 TRP 56 1.040 -4.317 7.126 -32.624 -99.200 -91.000 TRP6 56 1.020 -5.497 5.490 -31.378 -99.200 -91.000 HIS 61 0.900 -11.941 15.891 -34.836 -99.200 -91.000 PHE 63 1.000 -13.114 6.742 -29.221 -99.200 -91.000 TYR 66 0.840 -18.268 9.743 -25.977 -99.200 -91.000 PHE 70 1.000 -20.719 11.087 -20.927 -99.200 -91.000 TYR 85 0.840 -24.659 18.277 -10.323 -99.200 -91.000 TYR 98 0.840 -16.796 -15.008 -28.754 -99.200 -91.000 PHE 103 1.000 -18.056 -5.286 -24.284 -99.200 -91.000 HIS 105 0.900 -23.419 -4.217 -21.432 -99.200 -91.000 PHE 108 1.000 -27.855 8.108 -12.382 -99.200 -91.000 TYR 112 0.840 -26.489 -3.187 -18.196 -99.200 -91.000 PHE 116 1.000 -26.260 1.573 -30.612 -99.200 -91.000 TRP 117 1.040 -29.459 -6.077 -28.705 -99.200 -91.000 TRP6 117 1.020 -27.484 -7.373 -28.460 -99.200 -91.000 TRP 121 1.040 -27.796 5.422 -27.911 -99.200 -91.000 TRP6 121 1.020 -25.804 5.107 -26.672 -99.200 -91.000 TRP 130 1.040 -34.714 9.205 -13.528 -99.200 -91.000 TRP6 130 1.020 -32.628 9.659 -14.536 -99.200 -91.000 PHE 159 1.000 -7.298 -0.215 -31.795 -99.200 -91.000 TRP 180 1.040 6.470 -16.117 -0.021 -99.200 -91.000 TRP6 180 1.020 6.005 -14.932 -2.027 -99.200 -91.000 HIS 190 0.900 -7.592 -27.039 13.847 -99.200 -91.000 HIS 196 0.900 2.517 -16.106 0.995 -99.200 -91.000 PHE 200 1.000 0.235 -16.528 -11.295 -99.200 -91.000 TYR 201 0.840 0.406 -12.113 -18.844 -99.200 -91.000 TRP 206 1.040 -3.996 -27.843 -10.593 -99.200 -91.000 TRP6 206 1.020 -2.623 -28.899 -8.970 -99.200 -91.000 TRP 209 1.040 -1.510 -25.672 0.968 -99.200 -91.000 TRP6 209 1.020 0.675 -25.699 1.906 -99.200 -91.000 HIS 220 0.900 -10.846 -20.145 1.067 -99.200 -91.000 PHE 224 1.000 -6.028 -16.200 -10.684 -99.200 -91.000 TRP 232 1.040 -2.442 -12.021 -13.694 -99.200 -91.000 TRP6 232 1.020 -4.187 -10.688 -12.757 -99.200 -91.000 TYR 233 0.840 0.528 -12.685 -3.748 -99.200 -91.000 HIS 254 0.900 2.226 -19.780 -15.507 -99.200 -91.000 TYR 265 0.840 8.389 -31.732 -1.061 -99.200 -91.000 TRP 266 1.040 4.845 -26.574 7.398 -99.200 -91.000 TRP6 266 1.020 5.025 -24.231 7.057 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ilpA1 TYR 8 HA 0.04 -0.11 0.25 -0.75 4.56 3.99 3ilpA1 TYR 8 HB2 0.02 0.02 0.04 -0.04 3.06 3.09 3ilpA1 TYR 8 HB3 0.09 -0.06 -0.13 -0.04 2.98 2.84 3ilpA1 TYR 8 HD2 0.06 -0.03 -0.02 -0.04 7.15 7.12 3ilpA1 TYR 8 HE2 0.07 0.01 0.01 -0.04 6.85 6.90 3ilpA1 THR 9 H 0.18 0.09 0.17 -0.55 8.28 8.18 3ilpA1 THR 9 HA 0.19 0.26 1.09 -0.75 4.39 5.18 3ilpA1 THR 9 HB 0.11 -0.05 0.14 -0.04 4.32 4.48 3ilpA1 THR 9 HG23 0.22 -0.00 -0.26 -0.04 1.22 1.14 3ilpA1 PHE 10 H 0.35 0.76 0.35 -0.55 8.34 9.25 3ilpA1 PHE 10 HA 0.22 0.24 1.03 -0.75 4.62 5.35 3ilpA1 PHE 10 HB2 0.11 0.00 0.10 -0.04 3.15 3.33 3ilpA1 PHE 10 HB3 0.10 -0.06 0.28 -0.04 3.06 3.34 3ilpA1 PHE 10 HD2 0.13 -0.05 -0.00 -0.04 7.28 7.32 3ilpA1 PHE 10 HE2 0.23 -0.02 -0.12 -0.04 7.38 7.43 3ilpA1 PHE 10 HZ 0.41 -0.02 -0.12 -0.04 7.32 7.54 3ilpA1 ARG 11 H -0.07 0.74 0.35 -0.55 8.46 8.93 3ilpA1 ARG 11 HA 0.06 0.23 1.00 -0.75 4.34 4.87 3ilpA1 ARG 11 HB2 0.23 0.00 0.12 -0.04 1.90 2.21 3ilpA1 ARG 11 HB3 0.19 -0.02 -0.13 -0.04 1.80 1.80 3ilpA1 ARG 11 HG2 0.32 0.00 -0.21 -0.04 1.67 1.75 3ilpA1 ARG 11 HG3 0.22 -0.02 -0.45 -0.04 1.67 1.38 3ilpA1 ARG 11 HD2 0.04 0.05 -0.09 -0.04 3.22 3.18 3ilpA1 ARG 11 HD3 0.06 -0.03 -0.11 -0.04 3.22 3.10 3ilpA1 CYS 12 H -0.11 0.86 0.40 -0.55 8.50 9.11 3ilpA1 CYS 12 HA -0.09 0.14 1.03 -0.75 4.58 4.91 3ilpA1 CYS 12 HB2 -0.04 -0.02 0.19 -0.04 2.97 3.06 3ilpA1 CYS 12 HB3 -0.09 -0.02 -0.02 -0.04 2.97 2.79 3ilpA1 LEU 13 H 0.07 0.76 0.40 -0.55 8.37 9.05 3ilpA1 LEU 13 HA 0.12 0.29 1.00 -0.75 4.35 5.00 3ilpA1 LEU 13 HB2 0.22 -0.05 0.21 -0.04 1.64 1.98 3ilpA1 LEU 13 HB3 0.16 0.01 0.03 -0.04 1.64 1.80 3ilpA1 LEU 13 HG 0.29 0.05 -0.20 -0.04 1.64 1.74 3ilpA1 LEU 13 HD13 0.27 -0.01 -0.07 -0.04 0.93 1.08 3ilpA1 LEU 13 HD23 0.15 0.01 -0.13 -0.04 0.89 0.88 3ilpA1 GLN 14 H 0.10 0.67 0.45 -0.55 8.47 9.14 3ilpA1 GLN 14 HA 0.04 0.22 1.04 -0.75 4.36 4.91 3ilpA1 GLN 14 HB2 0.06 -0.01 -0.03 -0.04 2.15 2.13 3ilpA1 GLN 14 HB3 0.05 -0.08 0.17 -0.04 2.02 2.12 3ilpA1 GLN 14 HG2 -0.06 0.02 -0.23 -0.04 2.40 2.09 3ilpA1 GLN 14 HG3 -0.06 0.01 -0.11 -0.04 2.39 2.19 3ilpA1 GLN 14 HE21 -1.76 -0.01 -0.13 -0.04 6.97 5.03 3ilpA1 GLN 14 HE22 -0.47 -0.00 -0.16 -0.04 7.69 7.02 3ilpA1 MET 15 H 0.02 0.80 0.40 -0.55 8.47 9.15 3ilpA1 MET 15 HA 0.10 0.25 1.04 -0.75 4.52 5.15 3ilpA1 MET 15 HB2 0.09 -0.01 0.04 -0.04 2.15 2.23 3ilpA1 MET 15 HB3 0.09 0.01 -0.02 -0.04 2.03 2.08 3ilpA1 MET 15 HG2 0.04 0.12 0.18 -0.04 2.63 2.93 3ilpA1 MET 15 HG3 0.06 -0.04 -0.00 -0.04 2.56 2.53 3ilpA1 MET 15 HE3 0.10 -0.04 -0.22 -0.04 2.10 1.90 3ilpA1 SER 16 H 0.17 0.77 0.39 -0.55 8.46 9.24 3ilpA1 SER 16 HA -0.02 0.34 1.26 -0.75 4.49 5.31 3ilpA1 SER 16 HB2 0.49 -0.03 0.13 -0.04 3.95 4.50 3ilpA1 SER 16 HB3 0.20 0.02 0.00 -0.04 3.93 4.12 3ilpA1 SER 17 H -0.11 0.63 0.44 -0.55 8.46 8.87 3ilpA1 SER 17 HA 0.25 0.29 1.11 -0.75 4.49 5.38 3ilpA1 SER 17 HB2 0.28 -0.07 0.14 -0.04 3.95 4.26 3ilpA1 SER 17 HB3 0.28 0.01 -0.02 -0.04 3.93 4.16 3ilpA1 PHE 18 H 0.51 0.74 0.34 -0.55 8.34 9.37 3ilpA1 PHE 18 HA 0.28 0.21 1.08 -0.75 4.62 5.44 3ilpA1 PHE 18 HB2 0.32 -0.05 0.18 -0.04 3.15 3.56 3ilpA1 PHE 18 HB3 0.37 0.07 0.04 -0.04 3.06 3.51 3ilpA1 PHE 18 HD2 0.16 0.11 -0.11 -0.04 7.28 7.40 3ilpA1 PHE 18 HE2 0.12 0.04 -0.08 -0.04 7.38 7.42 3ilpA1 PHE 18 HZ 0.02 -0.00 -0.13 -0.04 7.32 7.17 3ilpA1 ALA 19 H 0.48 0.53 0.25 -0.55 8.40 9.11 3ilpA1 ALA 19 HA 0.09 0.08 0.75 -0.75 4.34 4.50 3ilpA1 ALA 19 HB3 -0.21 -0.00 0.05 -0.04 1.41 1.20 3ilpA1 ASN 20 H -0.11 0.39 0.25 -0.55 8.53 8.51 3ilpA1 ASN 20 HA -1.70 0.15 0.39 -0.75 4.76 2.85 3ilpA1 ASN 20 HB2 -0.23 -0.10 0.20 -0.04 2.88 2.71 3ilpA1 ASN 20 HB3 -0.24 0.24 0.10 -0.04 2.79 2.84 3ilpA1 ASN 20 HD21 -0.05 0.02 -0.10 -0.04 7.03 6.85 3ilpA1 ASN 20 HD22 -0.11 0.11 -0.11 -0.04 7.74 7.59 3ilpA1 ARG 21 H -0.21 0.19 0.13 -0.55 8.46 8.02 3ilpA1 ARG 21 HA 0.08 0.13 0.33 -0.75 4.34 4.12 3ilpA1 SER 22 H -0.02 -0.06 -0.44 -0.55 8.46 7.40 3ilpA1 SER 22 HA 0.02 0.29 0.95 -0.75 4.49 5.01 3ilpA1 SER 22 HB2 0.03 0.02 0.13 -0.04 3.95 4.09 3ilpA1 SER 22 HB3 0.02 0.03 -0.09 -0.04 3.93 3.84 3ilpA1 TRP 23 H 0.12 0.27 -0.10 -0.55 7.97 7.72 3ilpA1 TRP 23 HA -0.06 0.23 0.97 -0.75 4.62 5.00 3ilpA1 TRP 23 HB2 -0.07 0.02 -0.12 -0.04 3.23 3.02 3ilpA1 TRP 23 HB3 -0.09 -0.15 0.11 -0.04 3.23 3.06 3ilpA1 TRP 23 HD1 -0.04 0.02 -0.01 -0.04 7.22 7.15 3ilpA1 TRP 23 HE1 -0.04 0.00 -0.03 -0.04 10.20 10.10 3ilpA1 TRP 23 HE3 -0.07 -0.28 -0.38 -0.04 7.59 6.82 3ilpA1 TRP 23 HZ2 -0.04 0.00 -0.06 -0.04 7.44 7.31 3ilpA1 TRP 23 HZ3 -0.06 -0.02 -0.18 -0.04 7.13 6.83 3ilpA1 TRP 23 HH2 -0.04 0.00 -0.07 -0.04 7.19 7.03 3ilpA1 SER 24 H -0.62 0.38 0.21 -0.55 8.46 7.88 3ilpA1 SER 24 HA -0.28 0.24 0.83 -0.75 4.49 4.54 3ilpA1 SER 24 HB2 -0.97 0.05 0.16 -0.04 3.95 3.16 3ilpA1 SER 24 HB3 -0.11 -0.01 -0.22 -0.04 3.93 3.55 3ilpA1 ARG 25 H -0.49 0.59 0.42 -0.55 8.46 8.43 3ilpA1 ARG 25 HA -0.44 0.13 0.50 -0.75 4.34 3.78 3ilpA1 ARG 25 HB2 -0.34 -0.04 0.18 -0.04 1.90 1.67 3ilpA1 ARG 25 HB3 -0.76 0.08 -0.00 -0.04 1.80 1.08 3ilpA1 ARG 25 HG2 -0.22 -0.02 0.01 -0.04 1.67 1.40 3ilpA1 ARG 25 HG3 -0.13 0.01 -0.09 -0.04 1.67 1.42 3ilpA1 ARG 25 HD2 -0.12 0.02 -0.02 -0.04 3.22 3.05 3ilpA1 ARG 25 HD3 0.11 0.00 -0.04 -0.04 3.22 3.26 3ilpA1 THR 26 H -0.29 0.25 0.23 -0.55 8.28 7.92 3ilpA1 THR 26 HA -0.14 0.29 1.05 -0.75 4.39 4.84 3ilpA1 THR 26 HB -0.29 0.01 0.09 -0.04 4.32 4.10 3ilpA1 THR 26 HG23 -0.24 -0.00 -0.21 -0.04 1.22 0.73 3ilpA1 ASP 27 H -0.09 0.67 0.39 -0.55 8.40 8.82 3ilpA1 ASP 27 HA -0.17 0.30 1.02 -0.75 4.63 5.02 3ilpA1 ASP 27 HB2 -0.02 0.03 0.10 -0.04 2.71 2.78 3ilpA1 ASP 27 HB3 -0.03 0.03 0.08 -0.04 2.70 2.74 3ilpA1 SER 28 H 0.01 0.54 0.36 -0.55 8.46 8.83 3ilpA1 SER 28 HA 0.05 0.36 1.20 -0.75 4.49 5.34 3ilpA1 SER 28 HB2 0.21 -0.07 0.05 -0.04 3.95 4.10 3ilpA1 SER 28 HB3 0.07 0.04 -0.03 -0.04 3.93 3.97 3ilpA1 VAL 29 H 0.06 0.64 0.42 -0.55 8.24 8.81 3ilpA1 VAL 29 HA -0.08 0.16 0.70 -0.75 4.13 4.16 3ilpA1 VAL 29 HB -0.38 0.05 0.15 -0.04 2.12 1.89 3ilpA1 VAL 29 HG13 0.00 -0.02 -0.07 -0.04 0.97 0.85 3ilpA1 VAL 29 HG23 0.27 0.00 -0.01 -0.04 0.95 1.18 3ilpA1 VAL 30 H -0.27 0.54 0.36 -0.55 8.24 8.32 3ilpA1 VAL 30 HA -0.09 0.37 1.24 -0.75 4.13 4.89 3ilpA1 VAL 30 HB 0.15 -0.14 0.08 -0.04 2.12 2.17 3ilpA1 VAL 30 HG13 -0.08 0.01 -0.21 -0.04 0.97 0.66 3ilpA1 VAL 30 HG23 -0.10 -0.01 -0.24 -0.04 0.95 0.55 3ilpA1 TRP 31 H 0.07 0.65 0.37 -0.55 7.97 8.51 3ilpA1 TRP 31 HA 0.09 0.16 0.95 -0.75 4.62 5.07 3ilpA1 TRP 31 HB2 0.04 -0.04 0.08 -0.04 3.23 3.27 3ilpA1 TRP 31 HB3 0.11 0.21 -0.21 -0.04 3.23 3.30 3ilpA1 TRP 31 HD1 0.03 0.08 -0.11 -0.04 7.22 7.17 3ilpA1 TRP 31 HE1 0.04 -0.02 -0.11 -0.04 10.20 10.07 3ilpA1 TRP 31 HE3 0.09 -0.02 -0.75 -0.04 7.59 6.88 3ilpA1 TRP 31 HZ2 0.04 -0.02 -0.05 -0.04 7.44 7.36 3ilpA1 TRP 31 HZ3 0.02 0.09 -0.08 -0.04 7.13 7.12 3ilpA1 TRP 31 HH2 0.00 0.01 -0.02 -0.04 7.19 7.13 3ilpA1 LEU 32 H 0.39 0.76 0.19 -0.55 8.37 9.17 3ilpA1 LEU 32 HA 0.43 0.14 0.92 -0.75 4.35 5.09 3ilpA1 LEU 32 HB2 0.48 -0.05 -0.01 -0.04 1.64 2.02 3ilpA1 LEU 32 HB3 0.41 0.03 0.13 -0.04 1.64 2.16 3ilpA1 LEU 32 HG 0.08 0.00 -0.18 -0.04 1.64 1.50 3ilpA1 LEU 32 HD13 0.21 0.01 -0.10 -0.04 0.93 1.01 3ilpA1 LEU 32 HD23 -0.03 -0.00 -0.13 -0.04 0.89 0.69 3ilpA1 GLY 33 H 0.37 0.61 0.19 -0.55 8.43 9.05 3ilpA1 GLY 33 HA2 0.24 -0.01 0.41 -0.51 4.01 4.14 3ilpA1 GLY 33 HA3 0.43 0.03 0.64 -0.51 4.01 4.60 3ilpA1 ASP 34 H 0.37 0.16 0.19 -0.55 8.40 8.57 3ilpA1 ASP 34 HA 0.18 0.18 0.69 -0.75 4.63 4.92 3ilpA1 ASP 34 HB2 0.46 0.01 0.14 -0.04 2.71 3.28 3ilpA1 ASP 34 HB3 0.37 -0.02 0.01 -0.04 2.70 3.03 3ilpA1 LEU 35 H 0.45 0.48 -0.14 -0.55 8.37 8.62 3ilpA1 LEU 35 HA 0.35 0.15 1.02 -0.75 4.35 5.12 3ilpA1 LEU 35 HB2 0.37 0.03 0.11 -0.04 1.64 2.10 3ilpA1 LEU 35 HB3 0.21 0.05 -0.01 -0.04 1.64 1.84 3ilpA1 LEU 35 HG 0.40 -0.11 -0.07 -0.04 1.64 1.81 3ilpA1 LEU 35 HD13 0.24 0.03 -0.08 -0.04 0.93 1.07 3ilpA1 LEU 35 HD23 0.03 0.05 -0.04 -0.04 0.89 0.88 3ilpA1 GLN 36 H 0.10 0.17 0.13 -0.55 8.47 8.33 3ilpA1 GLN 36 HA -0.62 0.14 0.66 -0.75 4.36 3.80 3ilpA1 GLN 36 HB2 -1.07 0.01 0.11 -0.04 2.15 1.15 3ilpA1 GLN 36 HB3 -0.36 0.02 0.12 -0.04 2.02 1.76 3ilpA1 GLN 36 HG2 -0.44 -0.09 -0.20 -0.04 2.40 1.63 3ilpA1 GLN 36 HG3 -1.04 0.06 0.14 -0.04 2.39 1.51 3ilpA1 GLN 36 HE21 -0.19 -0.05 -0.00 -0.04 6.97 6.68 3ilpA1 GLN 36 HE22 -0.28 0.24 -0.05 -0.04 7.69 7.56 3ilpA1 THR 37 H -0.22 0.65 0.42 -0.55 8.28 8.59 3ilpA1 THR 37 HA -0.50 0.21 0.91 -0.75 4.39 4.25 3ilpA1 THR 37 HB -0.37 -0.06 0.03 -0.04 4.32 3.88 3ilpA1 THR 37 HG23 -0.04 0.03 -0.15 -0.04 1.22 1.02 3ilpA1 HIS 38 H -0.14 0.33 0.32 -0.55 8.41 8.38 3ilpA1 HIS 38 HA -0.04 0.19 0.82 -0.75 4.63 4.84 3ilpA1 HIS 38 HB2 0.01 -0.12 -0.11 -0.04 3.26 3.01 3ilpA1 HIS 38 HB3 0.08 0.08 -0.01 -0.04 3.20 3.31 3ilpA1 HIS 38 HD2 0.38 -0.02 -0.21 -0.04 6.97 7.07 3ilpA1 HIS 38 HE1 0.35 0.02 -0.06 -0.04 7.75 8.01 3ilpA1 ARG 39 H 0.08 0.61 0.29 -0.55 8.46 8.89 3ilpA1 ARG 39 HA 0.03 0.19 0.61 -0.75 4.34 4.42 3ilpA1 ARG 39 HB2 -0.02 0.07 0.23 -0.04 1.90 2.14 3ilpA1 ARG 39 HB3 -0.06 -0.00 -0.06 -0.04 1.80 1.64 3ilpA1 ARG 39 HG2 0.04 -0.03 -0.03 -0.04 1.67 1.60 3ilpA1 ARG 39 HG3 0.06 -0.08 -0.13 -0.04 1.67 1.48 3ilpA1 ARG 39 HD2 0.00 -0.04 -0.02 -0.04 3.22 3.12 3ilpA1 ARG 39 HD3 -0.03 0.04 -0.01 -0.04 3.22 3.18 3ilpA1 TRP 40 H 0.18 0.71 0.20 -0.55 7.97 8.50 3ilpA1 TRP 40 HA -0.00 0.16 0.84 -0.75 4.62 4.86 3ilpA1 TRP 40 HB2 -0.03 -0.04 -0.11 -0.04 3.23 3.01 3ilpA1 TRP 40 HB3 -0.05 -0.07 0.14 -0.04 3.23 3.21 3ilpA1 TRP 40 HD1 -0.01 -0.03 -0.05 -0.04 7.22 7.09 3ilpA1 TRP 40 HE1 -0.01 0.19 -0.61 -0.04 10.20 9.72 3ilpA1 TRP 40 HE3 -0.11 -0.06 -0.11 -0.04 7.59 7.27 3ilpA1 TRP 40 HZ2 -0.01 0.12 -0.07 -0.04 7.44 7.45 3ilpA1 TRP 40 HZ3 0.12 -0.02 -0.12 -0.04 7.13 7.07 3ilpA1 TRP 40 HH2 0.07 0.07 -0.46 -0.04 7.19 6.83 3ilpA1 SER 41 H 0.20 0.16 0.07 -0.55 8.46 8.34 3ilpA1 SER 41 HA -0.06 0.07 0.71 -0.75 4.49 4.45 3ilpA1 SER 41 HB2 0.02 0.06 0.11 -0.04 3.95 4.10 3ilpA1 SER 41 HB3 0.04 0.03 0.10 -0.04 3.93 4.06 3ilpA1 ASN 42 H -0.17 0.10 0.26 -0.55 8.53 8.17 3ilpA1 ASN 42 HA -0.37 0.20 0.63 -0.75 4.76 4.47 3ilpA1 ASN 42 HB2 -0.23 0.06 0.16 -0.04 2.88 2.82 3ilpA1 ASN 42 HB3 -0.18 -0.07 0.14 -0.04 2.79 2.64 3ilpA1 ASN 42 HD21 -0.28 0.07 0.05 -0.04 7.03 6.82 3ilpA1 ASN 42 HD22 -0.21 -0.03 -0.11 -0.04 7.74 7.34 3ilpA1 ASP 43 H -0.09 -0.02 -0.22 -0.55 8.40 7.52 3ilpA1 ASP 43 HA -0.07 0.11 0.29 -0.75 4.63 4.19 3ilpA1 ASP 43 HB2 -0.02 -0.02 -0.04 -0.04 2.71 2.60 3ilpA1 ASP 43 HB3 -0.03 0.02 0.09 -0.04 2.70 2.75 3ilpA1 SER 44 H -0.02 0.44 -0.61 -0.55 8.46 7.73 3ilpA1 SER 44 HA 0.07 0.09 0.82 -0.75 4.49 4.72 3ilpA1 SER 44 HB2 0.09 -0.08 -0.02 -0.04 3.95 3.90 3ilpA1 SER 44 HB3 0.25 0.05 0.12 -0.04 3.93 4.30 3ilpA1 ALA 45 H 0.10 0.11 0.17 -0.55 8.40 8.23 3ilpA1 ALA 45 HA 0.20 0.14 0.52 -0.75 4.34 4.46 3ilpA1 ALA 45 HB3 0.08 -0.01 0.10 -0.04 1.41 1.53 3ilpA1 THR 46 H 0.17 0.03 -0.18 -0.55 8.28 7.76 3ilpA1 THR 46 HA -0.13 0.19 0.78 -0.75 4.39 4.48 3ilpA1 THR 46 HB -0.07 0.11 0.00 -0.04 4.32 4.32 3ilpA1 THR 46 HG23 -0.00 -0.02 -0.13 -0.04 1.22 1.03 3ilpA1 ILE 47 H -0.54 0.10 0.11 -0.55 8.25 7.37 3ilpA1 ILE 47 HA -0.47 0.09 0.66 -0.75 4.18 3.71 3ilpA1 ILE 47 HB 0.05 -0.04 0.05 -0.04 1.89 1.91 3ilpA1 ILE 47 HG12 -1.06 0.02 -0.05 -0.04 1.49 0.36 3ilpA1 ILE 47 HG13 -1.68 -0.02 0.02 -0.04 1.21 -0.51 3ilpA1 ILE 47 HG23 0.17 0.01 -0.21 -0.04 0.93 0.86 3ilpA1 ILE 47 HD13 -0.68 -0.01 -0.03 -0.04 0.88 0.13 3ilpA1 SER 48 H 0.09 0.75 0.43 -0.55 8.46 9.19 3ilpA1 SER 48 HA -0.10 0.12 0.80 -0.75 4.49 4.56 3ilpA1 SER 48 HB2 0.04 -0.04 0.10 -0.04 3.95 4.01 3ilpA1 SER 48 HB3 -0.02 0.03 0.05 -0.04 3.93 3.95 3ilpA1 PHE 49 H -0.09 0.13 0.18 -0.55 8.34 8.02 3ilpA1 PHE 49 HA -0.33 0.17 0.67 -0.75 4.62 4.38 3ilpA1 PHE 49 HB2 -0.20 -0.01 0.15 -0.04 3.15 3.05 3ilpA1 PHE 49 HB3 -0.34 0.08 0.13 -0.04 3.06 2.89 3ilpA1 PHE 49 HD2 -0.18 0.04 -0.16 -0.04 7.28 6.94 3ilpA1 PHE 49 HE2 -0.64 0.01 -0.10 -0.04 7.38 6.61 3ilpA1 PHE 49 HZ -1.59 -0.01 -0.08 -0.04 7.32 5.60 3ilpA1 THR 50 H -0.35 0.53 0.10 -0.55 8.28 8.01 3ilpA1 THR 50 HA -0.15 0.22 0.91 -0.75 4.39 4.61 3ilpA1 THR 50 HB -0.20 0.02 0.08 -0.04 4.32 4.18 3ilpA1 THR 50 HG23 -0.13 -0.01 -0.30 -0.04 1.22 0.74 3ilpA1 LYS 51 H -0.47 0.10 0.10 -0.55 8.42 7.60 3ilpA1 LYS 51 HA -0.45 0.24 0.49 -0.75 4.32 3.84 3ilpA1 LYS 51 HB2 -1.44 -0.07 0.04 -0.04 1.87 0.36 3ilpA1 LYS 51 HB3 -2.01 -0.09 0.08 -0.04 1.79 -0.28 3ilpA1 LYS 51 HG2 -0.66 0.19 -0.25 -0.04 1.46 0.70 3ilpA1 LYS 51 HG3 -1.46 -0.02 -0.06 -0.04 1.46 -0.12 3ilpA1 LYS 51 HD2 -0.29 -0.09 0.08 -0.04 1.69 1.35 3ilpA1 LYS 51 HD3 -0.34 0.07 0.24 -0.04 1.68 1.61 3ilpA1 LYS 51 HE2 -0.03 -0.05 -0.04 -0.04 2.99 2.83 3ilpA1 LYS 51 HE3 -0.02 -0.03 0.04 -0.04 2.99 2.95 3ilpA1 PRO 52 HA -0.11 0.09 0.49 -0.51 4.44 4.40 3ilpA1 PRO 52 HB2 0.12 0.06 0.04 -0.04 2.28 2.46 3ilpA1 PRO 52 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 3ilpA1 PRO 52 HG2 0.04 0.07 0.08 -0.04 2.03 2.19 3ilpA1 PRO 52 HG3 -0.05 0.05 0.06 -0.04 2.03 2.05 3ilpA1 PRO 52 HD2 -0.30 0.12 0.21 -0.04 3.68 3.67 3ilpA1 PRO 52 HD3 -0.22 0.20 0.15 -0.04 3.65 3.74 3ilpA1 TRP 53 H -0.82 0.08 -0.40 -0.55 7.97 6.29 3ilpA1 TRP 53 HA -0.20 0.22 0.56 -0.75 4.62 4.44 3ilpA1 TRP 53 HB2 -0.18 -0.04 -0.01 -0.04 3.23 2.95 3ilpA1 TRP 53 HB3 -0.13 0.15 -0.16 -0.04 3.23 3.04 3ilpA1 TRP 53 HD1 -0.10 0.01 0.01 -0.04 7.22 7.10 3ilpA1 TRP 53 HE1 -0.08 0.03 0.06 -0.04 10.20 10.17 3ilpA1 TRP 53 HE3 -0.22 -0.07 -0.15 -0.04 7.59 7.11 3ilpA1 TRP 53 HZ2 -0.06 0.04 -0.03 -0.04 7.44 7.35 3ilpA1 TRP 53 HZ3 -0.12 -0.03 -0.10 -0.04 7.13 6.85 3ilpA1 TRP 53 HH2 -0.03 0.05 -0.08 -0.04 7.19 7.08 3ilpA1 SER 54 H -0.67 0.37 -0.32 -0.55 8.46 7.29 3ilpA1 SER 54 HA -0.60 0.07 0.37 -0.75 4.49 3.58 3ilpA1 SER 54 HB2 -1.52 0.03 0.13 -0.04 3.95 2.54 3ilpA1 SER 54 HB3 -1.48 0.04 0.09 -0.04 3.93 2.55 3ilpA1 GLN 55 H -0.74 0.14 -0.33 -0.55 8.47 6.99 3ilpA1 GLN 55 HA -0.69 0.09 0.54 -0.75 4.36 3.55 3ilpA1 GLN 55 HB2 -0.49 -0.05 0.02 -0.04 2.15 1.58 3ilpA1 GLN 55 HB3 -0.20 0.11 -0.06 -0.04 2.02 1.83 3ilpA1 GLN 55 HG2 0.02 0.13 -0.00 -0.04 2.40 2.51 3ilpA1 GLN 55 HG3 -0.34 -0.07 0.02 -0.04 2.39 1.96 3ilpA1 GLN 55 HE21 0.10 -0.20 -0.17 -0.04 6.97 6.65 3ilpA1 GLN 55 HE22 0.11 0.56 -0.29 -0.04 7.69 8.03 3ilpA1 GLY 56 H -0.12 0.45 -0.41 -0.55 8.43 7.80 3ilpA1 GLY 56 HA2 -0.08 0.11 0.12 -0.51 4.01 3.64 3ilpA1 GLY 56 HA3 -0.15 -0.03 0.30 -0.51 4.01 3.62 3ilpA1 LYS 57 H -0.01 0.08 0.14 -0.55 8.42 8.08 3ilpA1 LYS 57 HA 0.01 0.25 0.84 -0.75 4.32 4.66 3ilpA1 LYS 57 HB2 -0.01 -0.02 0.13 -0.04 1.87 1.93 3ilpA1 LYS 57 HB3 0.01 -0.02 0.17 -0.04 1.79 1.90 3ilpA1 LYS 57 HG2 -0.03 0.07 -0.06 -0.04 1.46 1.40 3ilpA1 LYS 57 HG3 -0.06 0.03 0.01 -0.04 1.46 1.40 3ilpA1 LYS 57 HD2 -0.04 0.02 -0.01 -0.04 1.69 1.62 3ilpA1 LYS 57 HD3 -0.03 -0.00 0.02 -0.04 1.68 1.62 3ilpA1 LYS 57 HE2 -0.00 -0.03 0.05 -0.04 2.99 2.97 3ilpA1 LYS 57 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 3ilpA1 LEU 58 H 0.16 0.38 -0.09 -0.55 8.37 8.28 3ilpA1 LEU 58 HA 0.13 -0.03 0.60 -0.75 4.35 4.29 3ilpA1 LEU 58 HB2 0.34 0.22 0.11 -0.04 1.64 2.26 3ilpA1 LEU 58 HB3 0.26 -0.09 -0.04 -0.04 1.64 1.73 3ilpA1 LEU 58 HG 0.45 0.01 0.03 -0.04 1.64 2.09 3ilpA1 LEU 58 HD13 0.23 -0.00 -0.09 -0.04 0.93 1.03 3ilpA1 LEU 58 HD23 0.15 -0.02 -0.07 -0.04 0.89 0.91 3ilpA1 SER 59 H 0.09 0.07 0.19 -0.55 8.46 8.26 3ilpA1 SER 59 HA 0.07 0.18 0.52 -0.75 4.49 4.51 3ilpA1 SER 59 HB2 0.05 0.01 0.16 -0.04 3.95 4.13 3ilpA1 SER 59 HB3 0.05 0.14 0.17 -0.04 3.93 4.26 3ilpA1 ASN 60 H 0.08 0.19 0.16 -0.55 8.53 8.41 3ilpA1 ASN 60 HA 0.18 0.14 0.42 -0.75 4.76 4.75 3ilpA1 ASN 60 HB2 0.06 -0.05 0.16 -0.04 2.88 3.02 3ilpA1 ASN 60 HB3 0.09 0.04 0.02 -0.04 2.79 2.89 3ilpA1 ASN 60 HD21 0.04 0.05 0.03 -0.04 7.03 7.11 3ilpA1 ASN 60 HD22 0.04 -0.01 0.05 -0.04 7.74 7.77 3ilpA1 GLN 61 H 0.07 0.09 -0.11 -0.55 8.47 7.98 3ilpA1 GLN 61 HA 0.05 0.10 0.39 -0.75 4.36 4.14 3ilpA1 GLN 62 H 0.08 0.06 -0.22 -0.55 8.47 7.85 3ilpA1 GLN 62 HA 0.02 0.06 0.45 -0.75 4.36 4.13 3ilpA1 GLN 62 HB2 0.12 0.06 0.07 -0.04 2.15 2.35 3ilpA1 GLN 62 HB3 0.06 0.04 0.05 -0.04 2.02 2.12 3ilpA1 GLN 62 HG2 0.03 0.05 0.03 -0.04 2.40 2.46 3ilpA1 GLN 62 HG3 0.05 -0.11 0.05 -0.04 2.39 2.34 3ilpA1 GLN 62 HE21 0.04 0.07 0.03 -0.04 6.97 7.07 3ilpA1 GLN 62 HE22 0.03 0.01 0.02 -0.04 7.69 7.70 3ilpA1 TRP 63 H 0.28 0.55 -0.27 -0.55 7.97 7.98 3ilpA1 TRP 63 HA 0.00 0.05 0.48 -0.75 4.62 4.39 3ilpA1 TRP 63 HB2 0.10 0.09 0.00 -0.04 3.23 3.39 3ilpA1 TRP 63 HB3 0.08 0.06 0.08 -0.04 3.23 3.40 3ilpA1 TRP 63 HD1 0.03 -0.00 -0.16 -0.04 7.22 7.05 3ilpA1 TRP 63 HE1 -0.07 0.04 -0.06 -0.04 10.20 10.07 3ilpA1 TRP 63 HE3 -0.01 0.01 -0.00 -0.04 7.59 7.54 3ilpA1 TRP 63 HZ2 0.16 0.00 -0.12 -0.04 7.44 7.44 3ilpA1 TRP 63 HZ3 -0.51 0.02 -0.06 -0.04 7.13 6.54 3ilpA1 TRP 63 HH2 -0.24 0.00 -0.11 -0.04 7.19 6.80 3ilpA1 GLU 64 H 0.13 0.56 -0.05 -0.55 8.60 8.69 3ilpA1 GLU 64 HA -0.10 0.03 0.46 -0.75 4.29 3.92 3ilpA1 GLU 64 HB2 -0.01 0.07 0.07 -0.04 2.09 2.18 3ilpA1 GLU 64 HB3 -0.00 -0.04 0.03 -0.04 1.99 1.94 3ilpA1 GLU 64 HG2 0.11 0.59 0.23 -0.04 2.34 3.23 3ilpA1 GLU 64 HG3 0.04 -0.10 -0.00 -0.04 2.34 2.25 3ilpA1 LYS 65 H -0.05 0.48 -0.16 -0.55 8.42 8.13 3ilpA1 LYS 65 HA -0.07 0.01 0.37 -0.75 4.32 3.87 3ilpA1 LYS 65 HB2 -0.05 0.07 0.13 -0.04 1.87 1.98 3ilpA1 LYS 65 HB3 -0.07 0.10 0.15 -0.04 1.79 1.93 3ilpA1 LYS 65 HG2 -0.08 -0.00 -0.12 -0.04 1.46 1.21 3ilpA1 LYS 65 HG3 -0.07 -0.03 0.03 -0.04 1.46 1.35 3ilpA1 LYS 65 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.58 3ilpA1 LYS 65 HD3 -0.04 -0.00 -0.01 -0.04 1.68 1.58 3ilpA1 LYS 65 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.87 3ilpA1 LYS 65 HE3 -0.04 -0.00 -0.02 -0.04 2.99 2.89 3ilpA1 LEU 66 H -0.20 0.54 -0.14 -0.55 8.37 8.03 3ilpA1 LEU 66 HA -0.27 -0.01 0.41 -0.75 4.35 3.74 3ilpA1 LEU 66 HB2 -0.22 0.03 0.13 -0.04 1.64 1.54 3ilpA1 LEU 66 HB3 -0.56 0.13 0.17 -0.04 1.64 1.33 3ilpA1 LEU 66 HG -0.20 -0.02 -0.17 -0.04 1.64 1.20 3ilpA1 LEU 66 HD13 -0.23 -0.02 0.00 -0.04 0.93 0.65 3ilpA1 LEU 66 HD23 -0.36 0.00 -0.04 -0.04 0.89 0.45 3ilpA1 GLN 67 H -0.60 0.66 -0.12 -0.55 8.47 7.86 3ilpA1 GLN 67 HA -0.37 -0.02 0.39 -0.75 4.36 3.61 3ilpA1 GLN 67 HB2 -0.95 0.02 0.12 -0.04 2.15 1.30 3ilpA1 GLN 67 HB3 -0.42 0.08 0.20 -0.04 2.02 1.84 3ilpA1 GLN 67 HG2 -0.23 0.03 -0.21 -0.04 2.40 1.95 3ilpA1 GLN 67 HG3 -0.49 -0.07 0.08 -0.04 2.39 1.87 3ilpA1 GLN 67 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 3ilpA1 GLN 67 HE22 -0.09 0.03 0.01 -0.04 7.69 7.60 3ilpA1 HIS 68 H -0.08 0.79 -0.08 -0.55 8.41 8.50 3ilpA1 HIS 68 HA -0.06 -0.00 0.46 -0.75 4.63 4.27 3ilpA1 HIS 68 HB2 -0.08 0.04 0.11 -0.04 3.26 3.30 3ilpA1 HIS 68 HB3 -0.09 0.10 0.14 -0.04 3.20 3.30 3ilpA1 HIS 68 HD2 -0.02 0.00 0.02 -0.04 6.97 6.93 3ilpA1 HIS 68 HE1 -0.00 -0.01 -0.03 -0.04 7.75 7.66 3ilpA1 MET 69 H -0.10 0.51 -0.20 -0.55 8.47 8.14 3ilpA1 MET 69 HA -0.04 -0.03 0.41 -0.75 4.52 4.11 3ilpA1 MET 69 HB2 -0.17 0.02 0.13 -0.04 2.15 2.09 3ilpA1 MET 69 HB3 -0.44 0.20 0.17 -0.04 2.03 1.93 3ilpA1 MET 69 HG2 -0.24 -0.07 -0.13 -0.04 2.63 2.15 3ilpA1 MET 69 HG3 -0.15 -0.04 0.01 -0.04 2.56 2.33 3ilpA1 MET 69 HE3 -0.22 -0.01 -0.01 -0.04 2.10 1.82 3ilpA1 PHE 70 H -0.16 0.48 -0.09 -0.55 8.34 8.01 3ilpA1 PHE 70 HA 0.18 -0.02 0.53 -0.75 4.62 4.56 3ilpA1 PHE 70 HB2 -0.34 0.12 0.14 -0.04 3.15 3.04 3ilpA1 PHE 70 HB3 0.09 -0.04 -0.02 -0.04 3.06 3.05 3ilpA1 PHE 70 HD2 -0.18 0.01 -0.09 -0.04 7.28 6.98 3ilpA1 PHE 70 HE2 -0.24 -0.01 -0.09 -0.04 7.38 6.99 3ilpA1 PHE 70 HZ -0.13 -0.00 -0.08 -0.04 7.32 7.06 3ilpA1 GLN 71 H 0.04 0.58 -0.13 -0.55 8.47 8.41 3ilpA1 GLN 71 HA 0.52 0.05 0.50 -0.75 4.36 4.68 3ilpA1 GLN 71 HB2 -0.16 0.09 0.21 -0.04 2.15 2.25 3ilpA1 GLN 71 HB3 0.02 -0.06 0.03 -0.04 2.02 1.98 3ilpA1 GLN 71 HG2 0.25 0.16 0.12 -0.04 2.40 2.88 3ilpA1 GLN 71 HG3 -0.05 0.01 0.07 -0.04 2.39 2.38 3ilpA1 GLN 71 HE21 -0.00 -0.12 -0.07 -0.04 6.97 6.74 3ilpA1 GLN 71 HE22 0.03 0.46 0.03 -0.04 7.69 8.17 3ilpA1 VAL 72 H -0.09 0.61 -0.02 -0.55 8.24 8.19 3ilpA1 VAL 72 HA -0.01 0.02 0.53 -0.75 4.13 3.91 3ilpA1 VAL 72 HB 0.01 0.11 0.16 -0.04 2.12 2.36 3ilpA1 VAL 72 HG13 0.04 -0.03 -0.06 -0.04 0.97 0.88 3ilpA1 VAL 72 HG23 -0.17 0.05 0.05 -0.04 0.95 0.84 3ilpA1 TYR 73 H 0.22 0.61 -0.13 -0.55 8.29 8.44 3ilpA1 TYR 73 HA 0.09 -0.04 0.31 -0.75 4.56 4.17 3ilpA1 TYR 73 HB2 0.05 -0.03 0.06 -0.04 3.06 3.10 3ilpA1 TYR 73 HB3 0.16 0.10 0.19 -0.04 2.98 3.39 3ilpA1 TYR 73 HD2 0.24 0.04 -0.05 -0.04 7.15 7.34 3ilpA1 TYR 73 HE2 0.12 -0.00 -0.11 -0.04 6.85 6.82 3ilpA1 ARG 74 H 0.24 0.66 -0.18 -0.55 8.46 8.63 3ilpA1 ARG 74 HA -0.36 -0.03 0.35 -0.75 4.34 3.56 3ilpA1 ARG 74 HB2 -0.05 0.04 0.08 -0.04 1.90 1.93 3ilpA1 ARG 74 HB3 -0.02 0.10 0.13 -0.04 1.80 1.98 3ilpA1 ARG 74 HG2 -0.25 -0.02 -0.19 -0.04 1.67 1.17 3ilpA1 ARG 74 HG3 -0.34 -0.09 -0.01 -0.04 1.67 1.19 3ilpA1 ARG 74 HD2 -0.73 -0.00 -0.04 -0.04 3.22 2.41 3ilpA1 ARG 74 HD3 -1.67 -0.02 -0.08 -0.04 3.22 1.41 3ilpA1 VAL 75 H -0.00 0.46 -0.10 -0.55 8.24 8.05 3ilpA1 VAL 75 HA -0.04 0.03 0.55 -0.75 4.13 3.92 3ilpA1 VAL 75 HB 0.00 0.11 0.15 -0.04 2.12 2.33 3ilpA1 VAL 75 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.81 3ilpA1 VAL 75 HG23 -0.01 0.05 0.08 -0.04 0.95 1.03 3ilpA1 SER 76 H -0.01 0.65 -0.08 -0.55 8.46 8.47 3ilpA1 SER 76 HA -0.00 0.00 0.41 -0.75 4.49 4.14 3ilpA1 SER 76 HB2 0.05 0.08 0.10 -0.04 3.95 4.13 3ilpA1 SER 76 HB3 0.04 -0.07 -0.02 -0.04 3.93 3.84 3ilpA1 PHE 77 H -0.07 0.75 -0.13 -0.55 8.34 8.33 3ilpA1 PHE 77 HA -0.10 -0.01 0.40 -0.75 4.62 4.16 3ilpA1 PHE 77 HB2 -0.67 0.00 0.06 -0.04 3.15 2.50 3ilpA1 PHE 77 HB3 -0.44 0.15 0.13 -0.04 3.06 2.86 3ilpA1 PHE 77 HD2 0.04 0.03 -0.14 -0.04 7.28 7.17 3ilpA1 PHE 77 HE2 0.24 -0.01 -0.12 -0.04 7.38 7.44 3ilpA1 PHE 77 HZ 0.22 -0.01 -0.12 -0.04 7.32 7.37 3ilpA1 THR 78 H 0.11 0.50 -0.20 -0.55 8.28 8.14 3ilpA1 THR 78 HA 0.24 -0.02 0.33 -0.75 4.39 4.19 3ilpA1 THR 78 HB 0.02 0.14 0.16 -0.04 4.32 4.59 3ilpA1 THR 78 HG23 0.04 -0.02 -0.10 -0.04 1.22 1.10 3ilpA1 ARG 79 H -0.01 0.52 -0.17 -0.55 8.46 8.25 3ilpA1 ARG 79 HA -0.01 0.01 0.40 -0.75 4.34 3.99 3ilpA1 ARG 79 HB2 -0.01 0.02 0.09 -0.04 1.90 1.96 3ilpA1 ARG 79 HB3 -0.02 0.10 0.16 -0.04 1.80 1.99 3ilpA1 ARG 79 HG2 -0.03 -0.01 -0.34 -0.04 1.67 1.25 3ilpA1 ARG 79 HG3 -0.01 -0.03 -0.02 -0.04 1.67 1.57 3ilpA1 ARG 79 HD2 -0.01 -0.03 -0.05 -0.04 3.22 3.09 3ilpA1 ARG 79 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.14 3ilpA1 ASP 80 H -0.10 0.70 -0.09 -0.55 8.40 8.36 3ilpA1 ASP 80 HA -0.09 -0.01 0.36 -0.75 4.63 4.13 3ilpA1 ASP 80 HB2 -0.20 0.09 0.14 -0.04 2.71 2.70 3ilpA1 ASP 80 HB3 -0.15 -0.06 -0.02 -0.04 2.70 2.43 3ilpA1 ILE 81 H -0.36 0.67 -0.13 -0.55 8.25 7.87 3ilpA1 ILE 81 HA -0.33 0.01 0.48 -0.75 4.18 3.59 3ilpA1 ILE 81 HB -0.67 0.09 0.07 -0.04 1.89 1.34 3ilpA1 ILE 81 HG12 -1.14 0.35 0.05 -0.04 1.49 0.71 3ilpA1 ILE 81 HG13 -0.98 -0.06 -0.08 -0.04 1.21 0.05 3ilpA1 ILE 81 HG23 -0.86 -0.02 -0.14 -0.04 0.93 -0.13 3ilpA1 ILE 81 HD13 -0.39 -0.03 -0.08 -0.04 0.88 0.33 3ilpA1 GLN 82 H -0.11 0.59 -0.10 -0.55 8.47 8.30 3ilpA1 GLN 82 HA -0.05 -0.03 0.31 -0.75 4.36 3.84 3ilpA1 GLN 82 HB2 0.02 0.11 0.15 -0.04 2.15 2.39 3ilpA1 GLN 82 HB3 0.06 -0.04 0.05 -0.04 2.02 2.05 3ilpA1 GLN 82 HG2 0.26 0.07 0.06 -0.04 2.40 2.74 3ilpA1 GLN 82 HG3 0.15 -0.01 -0.02 -0.04 2.39 2.47 3ilpA1 GLN 82 HE21 0.24 0.22 -0.06 -0.04 6.97 7.32 3ilpA1 GLN 82 HE22 0.20 -0.03 -0.16 -0.04 7.69 7.65 3ilpA1 GLU 83 H -0.08 0.51 -0.29 -0.55 8.60 8.19 3ilpA1 GLU 83 HA -0.04 0.03 0.47 -0.75 4.29 3.99 3ilpA1 GLU 83 HB2 -0.07 0.11 0.12 -0.04 2.09 2.21 3ilpA1 GLU 83 HB3 -0.05 -0.05 -0.04 -0.04 1.99 1.81 3ilpA1 GLU 83 HG2 -0.03 -0.05 0.00 -0.04 2.34 2.23 3ilpA1 GLU 83 HG3 -0.03 0.07 0.01 -0.04 2.34 2.35 3ilpA1 LEU 84 H -0.13 0.51 -0.11 -0.55 8.37 8.09 3ilpA1 LEU 84 HA -0.09 0.01 0.50 -0.75 4.35 4.01 3ilpA1 LEU 84 HB2 -0.13 0.08 0.15 -0.04 1.64 1.70 3ilpA1 LEU 84 HB3 -0.17 0.09 0.17 -0.04 1.64 1.69 3ilpA1 LEU 84 HG -0.09 -0.01 -0.14 -0.04 1.64 1.36 3ilpA1 LEU 84 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 3ilpA1 LEU 84 HD23 -0.02 -0.02 -0.05 -0.04 0.89 0.76 3ilpA1 VAL 85 H -0.18 0.60 -0.08 -0.55 8.24 8.04 3ilpA1 VAL 85 HA -0.26 0.02 0.41 -0.75 4.13 3.55 3ilpA1 VAL 85 HB -0.11 0.11 0.08 -0.04 2.12 2.16 3ilpA1 VAL 85 HG13 -0.50 0.01 -0.11 -0.04 0.97 0.34 3ilpA1 VAL 85 HG23 -0.29 0.04 -0.07 -0.04 0.95 0.59 3ilpA1 LYS 86 H -0.07 0.45 -0.21 -0.55 8.42 8.03 3ilpA1 LYS 86 HA -0.04 -0.01 0.38 -0.75 4.32 3.90 3ilpA1 LYS 86 HB2 -0.01 0.09 0.18 -0.04 1.87 2.09 3ilpA1 LYS 86 HB3 -0.04 0.10 0.09 -0.04 1.79 1.91 3ilpA1 LYS 86 HG2 -0.02 0.02 0.06 -0.04 1.46 1.48 3ilpA1 LYS 86 HG3 0.00 -0.06 0.07 -0.04 1.46 1.43 3ilpA1 LYS 86 HD2 -0.01 0.01 0.00 -0.04 1.69 1.64 3ilpA1 LYS 86 HD3 -0.01 -0.06 0.01 -0.04 1.68 1.59 3ilpA1 LYS 86 HE2 0.00 -0.06 -0.01 -0.04 2.99 2.89 3ilpA1 LYS 86 HE3 0.01 -0.02 0.01 -0.04 2.99 2.96 3ilpA1 MET 87 H -0.09 0.28 -0.49 -0.55 8.47 7.63 3ilpA1 MET 87 HA -0.06 0.04 0.75 -0.75 4.52 4.51 3ilpA1 MET 87 HB2 -0.08 0.12 0.18 -0.04 2.15 2.33 3ilpA1 MET 87 HB3 -0.06 -0.12 0.05 -0.04 2.03 1.87 3ilpA1 MET 87 HG2 -0.04 -0.07 0.03 -0.04 2.63 2.51 3ilpA1 MET 87 HG3 -0.05 0.10 -0.00 -0.04 2.56 2.57 3ilpA1 MET 87 HE3 -0.02 -0.02 -0.01 -0.04 2.10 2.01 3ilpA1 MET 88 H -0.16 0.32 -0.09 -0.55 8.47 7.99 3ilpA1 MET 88 HA -0.19 0.00 0.40 -0.75 4.52 3.98 3ilpA1 MET 88 HB2 -0.29 0.30 0.25 -0.04 2.15 2.37 3ilpA1 MET 88 HB3 -0.40 -0.27 0.25 -0.04 2.03 1.57 3ilpA1 MET 88 HG2 -0.26 0.43 0.09 -0.04 2.63 2.84 3ilpA1 MET 88 HG3 -0.51 -0.09 -0.02 -0.04 2.56 1.91 3ilpA1 MET 88 HE3 -0.10 -0.00 -0.12 -0.04 2.10 1.84 3ilpA1 LYS 91 HA -0.11 -0.03 0.26 -0.75 4.32 3.68 3ilpA1 LYS 91 HB2 -0.13 0.06 -0.10 -0.04 1.87 1.66 3ilpA1 LYS 91 HB3 -0.24 -0.07 0.09 -0.04 1.79 1.52 3ilpA1 LYS 91 HG2 -0.13 -0.01 0.02 -0.04 1.46 1.31 3ilpA1 LYS 91 HG3 -0.08 0.01 0.02 -0.04 1.46 1.36 3ilpA1 LYS 91 HD2 -0.07 -0.03 -0.01 -0.04 1.69 1.55 3ilpA1 LYS 91 HD3 -0.09 0.04 -0.01 -0.04 1.68 1.58 3ilpA1 LYS 91 HE2 -0.15 -0.05 -0.02 -0.04 2.99 2.74 3ilpA1 LYS 91 HE3 -0.32 0.01 -0.03 -0.04 2.99 2.62 3ilpA1 GLU 92 H -0.32 0.15 0.22 -0.55 8.60 8.11 3ilpA1 GLU 92 HA -0.23 0.12 0.79 -0.75 4.29 4.22 3ilpA1 GLU 92 HB2 -0.72 -0.03 0.14 -0.04 2.09 1.43 3ilpA1 GLU 92 HB3 -0.45 0.02 -0.03 -0.04 1.99 1.48 3ilpA1 GLU 92 HG2 -0.92 -0.01 -0.08 -0.04 2.34 1.28 3ilpA1 GLU 92 HG3 -1.99 -0.05 -0.02 -0.04 2.34 0.24 3ilpA1 ASP 93 H -0.11 0.19 0.07 -0.55 8.40 8.00 3ilpA1 ASP 93 HA -0.40 0.16 0.75 -0.75 4.63 4.39 3ilpA1 ASP 93 HB2 -0.08 0.01 -0.17 -0.04 2.71 2.42 3ilpA1 ASP 93 HB3 -0.04 -0.11 0.09 -0.04 2.70 2.60 3ilpA1 TYR 94 H 0.00 0.07 0.08 -0.55 8.29 7.90 3ilpA1 TYR 94 HA 0.06 0.02 0.07 -0.75 4.56 3.96 3ilpA1 TYR 94 HB2 0.03 -0.03 0.07 -0.04 3.06 3.09 3ilpA1 TYR 94 HB3 0.06 0.17 0.02 -0.04 2.98 3.19 3ilpA1 TYR 94 HD2 0.09 0.10 -0.12 -0.04 7.15 7.17 3ilpA1 TYR 94 HE2 0.09 0.02 -0.14 -0.04 6.85 6.78 3ilpA1 PRO 95 HA 0.32 0.17 0.51 -0.51 4.44 4.93 3ilpA1 PRO 95 HB2 0.10 -0.02 -0.02 -0.04 2.28 2.30 3ilpA1 PRO 95 HB3 0.07 -0.00 0.16 -0.04 2.02 2.20 3ilpA1 PRO 95 HG2 0.04 0.00 0.10 -0.04 2.03 2.14 3ilpA1 PRO 95 HG3 0.02 -0.00 0.10 -0.04 2.03 2.11 3ilpA1 PRO 95 HD2 0.05 0.12 0.46 -0.04 3.68 4.26 3ilpA1 PRO 95 HD3 0.05 0.06 0.17 -0.04 3.65 3.89 3ilpA1 ILE 96 H 0.36 0.67 0.33 -0.55 8.25 9.06 3ilpA1 ILE 96 HA 0.10 0.20 1.01 -0.75 4.18 4.74 3ilpA1 ILE 96 HB 0.28 -0.04 0.09 -0.04 1.89 2.18 3ilpA1 ILE 96 HG12 0.18 0.05 -0.08 -0.04 1.49 1.60 3ilpA1 ILE 96 HG13 0.02 0.02 -0.57 -0.04 1.21 0.64 3ilpA1 ILE 96 HG23 0.28 -0.02 -0.23 -0.04 0.93 0.91 3ilpA1 ILE 96 HD13 -0.20 -0.01 -0.22 -0.04 0.88 0.41 3ilpA1 GLU 97 H 0.02 0.18 0.21 -0.55 8.60 8.47 3ilpA1 GLU 97 HA 0.24 0.33 1.17 -0.75 4.29 5.27 3ilpA1 GLU 97 HB2 0.03 -0.10 0.17 -0.04 2.09 2.15 3ilpA1 GLU 97 HB3 0.11 0.04 -0.01 -0.04 1.99 2.08 3ilpA1 GLU 97 HG2 0.08 -0.01 -0.18 -0.04 2.34 2.19 3ilpA1 GLU 97 HG3 0.06 0.03 -0.06 -0.04 2.34 2.33 3ilpA1 ILE 98 H 0.33 0.79 0.40 -0.55 8.25 9.21 3ilpA1 ILE 98 HA 0.30 0.26 1.23 -0.75 4.18 5.21 3ilpA1 ILE 98 HB 0.55 -0.04 0.10 -0.04 1.89 2.45 3ilpA1 ILE 98 HG12 0.44 0.04 -0.02 -0.04 1.49 1.91 3ilpA1 ILE 98 HG13 0.39 -0.10 -0.39 -0.04 1.21 1.07 3ilpA1 ILE 98 HG23 0.42 0.02 -0.11 -0.04 0.93 1.23 3ilpA1 ILE 98 HD13 0.15 0.00 -0.09 -0.04 0.88 0.89 3ilpA1 GLN 99 H 0.24 0.52 0.34 -0.55 8.47 9.02 3ilpA1 GLN 99 HA 0.16 0.37 1.13 -0.75 4.36 5.27 3ilpA1 GLN 99 HB2 0.16 -0.12 0.04 -0.04 2.15 2.19 3ilpA1 GLN 99 HB3 0.14 0.08 0.06 -0.04 2.02 2.26 3ilpA1 GLN 99 HG2 0.12 0.07 0.00 -0.04 2.40 2.55 3ilpA1 GLN 99 HG3 0.14 -0.10 -0.47 -0.04 2.39 1.93 3ilpA1 GLN 99 HE21 0.08 0.02 -0.08 -0.04 6.97 6.95 3ilpA1 GLN 99 HE22 0.10 0.04 -0.07 -0.04 7.69 7.71 3ilpA1 LEU 100 H 0.14 0.57 0.40 -0.55 8.37 8.94 3ilpA1 LEU 100 HA 0.24 0.30 1.08 -0.75 4.35 5.21 3ilpA1 LEU 100 HB2 0.13 -0.08 0.10 -0.04 1.64 1.75 3ilpA1 LEU 100 HB3 0.20 0.02 -0.02 -0.04 1.64 1.80 3ilpA1 LEU 100 HG 0.29 0.05 -0.01 -0.04 1.64 1.94 3ilpA1 LEU 100 HD13 0.13 -0.04 -0.33 -0.04 0.93 0.65 3ilpA1 LEU 100 HD23 0.31 -0.01 -0.11 -0.04 0.89 1.04 3ilpA1 SER 101 H 0.24 0.71 0.33 -0.55 8.46 9.19 3ilpA1 SER 101 HA 0.17 0.27 0.96 -0.75 4.49 5.14 3ilpA1 SER 101 HB2 0.14 -0.01 -0.07 -0.04 3.95 3.97 3ilpA1 SER 101 HB3 0.16 -0.06 0.15 -0.04 3.93 4.14 3ilpA1 ALA 102 H 0.11 0.67 0.35 -0.55 8.40 8.99 3ilpA1 ALA 102 HA -0.06 0.26 1.06 -0.75 4.34 4.84 3ilpA1 ALA 102 HB3 0.01 -0.01 0.07 -0.04 1.41 1.43 3ilpA1 GLY 103 H -0.85 0.57 0.42 -0.55 8.43 8.03 3ilpA1 GLY 103 HA2 -0.05 -0.04 0.35 -0.51 4.01 3.75 3ilpA1 GLY 103 HA3 -0.23 0.38 0.85 -0.51 4.01 4.49 3ilpA1 CYS 104 H 0.11 0.51 0.40 -0.55 8.50 8.97 3ilpA1 CYS 104 HA 0.01 0.21 0.92 -0.75 4.58 4.97 3ilpA1 CYS 104 HB2 0.05 0.06 -0.11 -0.04 2.97 2.93 3ilpA1 CYS 104 HB3 -0.00 0.08 -0.08 -0.04 2.97 2.92 3ilpA1 GLU 105 H 0.14 0.70 0.40 -0.55 8.60 9.31 3ilpA1 GLU 105 HA 0.03 0.20 1.06 -0.75 4.29 4.83 3ilpA1 GLU 105 HB2 -0.06 -0.07 0.18 -0.04 2.09 2.09 3ilpA1 GLU 105 HB3 -0.29 0.08 -0.00 -0.04 1.99 1.74 3ilpA1 GLU 105 HG2 0.10 0.00 -0.04 -0.04 2.34 2.36 3ilpA1 GLU 105 HG3 0.33 -0.06 -0.13 -0.04 2.34 2.44 3ilpA1 MET 106 H -0.09 0.96 0.36 -0.55 8.47 9.15 3ilpA1 MET 106 HA -0.10 0.08 0.82 -0.75 4.52 4.57 3ilpA1 MET 106 HB2 0.05 0.09 0.18 -0.04 2.15 2.43 3ilpA1 MET 106 HB3 0.01 0.04 0.02 -0.04 2.03 2.06 3ilpA1 MET 106 HG2 0.05 0.01 -0.08 -0.04 2.63 2.57 3ilpA1 MET 106 HG3 0.02 -0.07 -0.07 -0.04 2.56 2.40 3ilpA1 MET 106 HE3 -0.02 0.03 -0.03 -0.04 2.10 2.04 3ilpA1 TYR 107 H 0.03 0.75 0.11 -0.55 8.29 8.63 3ilpA1 TYR 107 HA 0.05 0.20 0.76 -0.75 4.56 4.81 3ilpA1 TYR 107 HB2 0.04 0.08 0.10 -0.04 3.06 3.23 3ilpA1 TYR 107 HB3 0.03 -0.06 0.08 -0.04 2.98 2.99 3ilpA1 TYR 107 HD2 0.04 0.02 -0.23 -0.04 7.15 6.94 3ilpA1 TYR 107 HE2 0.06 -0.04 -0.14 -0.04 6.85 6.70 3ilpA1 ALA 111 HA 0.08 -0.05 0.29 -0.75 4.34 3.91 3ilpA1 ALA 111 HB3 0.12 -0.02 0.11 -0.04 1.41 1.58 3ilpA1 SER 112 H 0.13 0.25 0.22 -0.55 8.46 8.51 3ilpA1 SER 112 HA 0.10 0.25 0.66 -0.75 4.49 4.74 3ilpA1 SER 112 HB2 0.03 0.01 0.03 -0.04 3.95 3.99 3ilpA1 SER 112 HB3 0.03 0.04 -0.05 -0.04 3.93 3.91 3ilpA1 GLU 113 H 0.12 0.52 0.34 -0.55 8.60 9.03 3ilpA1 GLU 113 HA 0.15 0.11 0.77 -0.75 4.29 4.56 3ilpA1 GLU 113 HB2 0.31 0.02 0.01 -0.04 2.09 2.39 3ilpA1 GLU 113 HB3 0.33 -0.04 0.13 -0.04 1.99 2.36 3ilpA1 GLU 113 HG2 0.33 0.08 -0.15 -0.04 2.34 2.57 3ilpA1 GLU 113 HG3 0.25 -0.01 0.14 -0.04 2.34 2.68 3ilpA1 SER 114 H 0.10 0.13 0.20 -0.55 8.46 8.35 3ilpA1 SER 114 HA -0.02 0.24 1.13 -0.75 4.49 5.08 3ilpA1 SER 114 HB2 0.00 -0.10 0.08 -0.04 3.95 3.89 3ilpA1 SER 114 HB3 -0.07 -0.00 0.23 -0.04 3.93 4.05 3ilpA1 PHE 115 H -0.48 0.55 0.41 -0.55 8.34 8.27 3ilpA1 PHE 115 HA 0.19 0.15 0.76 -0.75 4.62 4.97 3ilpA1 PHE 115 HB2 -0.32 -0.03 0.01 -0.04 3.15 2.77 3ilpA1 PHE 115 HB3 0.04 0.09 -0.19 -0.04 3.06 2.95 3ilpA1 PHE 115 HD2 -0.08 0.09 -0.32 -0.04 7.28 6.93 3ilpA1 PHE 115 HE2 0.01 -0.02 -0.40 -0.04 7.38 6.93 3ilpA1 PHE 115 HZ 0.02 0.08 -0.25 -0.04 7.32 7.13 3ilpA1 LEU 116 H 0.38 0.28 0.14 -0.55 8.37 8.62 3ilpA1 LEU 116 HA 0.18 0.21 0.83 -0.75 4.35 4.81 3ilpA1 LEU 116 HB2 0.02 0.06 -0.07 -0.04 1.64 1.61 3ilpA1 LEU 116 HB3 0.17 -0.14 0.21 -0.04 1.64 1.84 3ilpA1 LEU 116 HG 0.13 0.04 0.03 -0.04 1.64 1.79 3ilpA1 LEU 116 HD13 -0.11 -0.00 -0.06 -0.04 0.93 0.71 3ilpA1 LEU 116 HD23 0.41 0.00 -0.30 -0.04 0.89 0.97 3ilpA1 HIS 117 H 0.34 0.78 0.37 -0.55 8.41 9.36 3ilpA1 HIS 117 HA 0.39 0.26 1.22 -0.75 4.63 5.75 3ilpA1 HIS 117 HB2 0.09 -0.01 0.14 -0.04 3.26 3.44 3ilpA1 HIS 117 HB3 -0.01 0.01 0.04 -0.04 3.20 3.20 3ilpA1 HIS 117 HD2 0.31 0.14 -0.38 -0.04 6.97 7.00 3ilpA1 HIS 117 HE1 -0.14 0.02 -0.05 -0.04 7.75 7.53 3ilpA1 VAL 118 H 0.49 0.74 0.47 -0.55 8.24 9.39 3ilpA1 VAL 118 HA 0.32 0.30 1.22 -0.75 4.13 5.21 3ilpA1 VAL 118 HB 0.30 -0.11 0.15 -0.04 2.12 2.42 3ilpA1 VAL 118 HG13 0.28 0.01 -0.08 -0.04 0.97 1.15 3ilpA1 VAL 118 HG23 0.47 0.00 -0.23 -0.04 0.95 1.15 3ilpA1 ALA 119 H 0.26 0.76 0.40 -0.55 8.40 9.28 3ilpA1 ALA 119 HA 0.27 0.21 1.10 -0.75 4.34 5.17 3ilpA1 ALA 119 HB3 0.19 -0.04 -0.27 -0.04 1.41 1.25 3ilpA1 PHE 120 H 0.27 0.83 0.32 -0.55 8.34 9.21 3ilpA1 PHE 120 HA 0.15 0.23 1.04 -0.75 4.62 5.29 3ilpA1 PHE 120 HB2 0.12 -0.00 -0.03 -0.04 3.15 3.20 3ilpA1 PHE 120 HB3 0.08 0.04 0.14 -0.04 3.06 3.28 3ilpA1 PHE 120 HD2 0.14 0.00 -0.01 -0.04 7.28 7.38 3ilpA1 PHE 120 HE2 0.24 -0.00 -0.03 -0.04 7.38 7.54 3ilpA1 PHE 120 HZ 0.11 0.04 -0.02 -0.04 7.32 7.41 3ilpA1 GLN 121 H -0.20 0.72 0.38 -0.55 8.47 8.82 3ilpA1 GLN 121 HA -0.17 -0.01 0.43 -0.75 4.36 3.85 3ilpA1 GLN 121 HB2 -0.32 0.13 0.16 -0.04 2.15 2.08 3ilpA1 GLN 121 HB3 -0.22 0.02 0.25 -0.04 2.02 2.03 3ilpA1 GLN 121 HG2 -2.40 -0.09 -0.13 -0.04 2.40 -0.26 3ilpA1 GLN 121 HG3 -0.65 0.05 0.03 -0.04 2.39 1.78 3ilpA1 GLN 121 HE21 -0.07 0.49 0.30 -0.04 6.97 7.65 3ilpA1 GLN 121 HE22 -0.17 -0.02 0.10 -0.04 7.69 7.56 3ilpA1 GLY 122 H 0.04 0.05 -0.44 -0.55 8.43 7.54 3ilpA1 GLY 122 HA2 0.06 -0.03 0.15 -0.51 4.01 3.68 3ilpA1 GLY 122 HA3 0.03 0.15 0.40 -0.51 4.01 4.08 3ilpA1 LYS 123 H 0.09 0.29 -0.34 -0.55 8.42 7.90 3ilpA1 LYS 123 HA 0.11 0.13 0.94 -0.75 4.32 4.74 3ilpA1 LYS 123 HB2 0.06 0.04 -0.15 -0.04 1.87 1.77 3ilpA1 LYS 123 HB3 0.10 0.08 0.06 -0.04 1.79 1.98 3ilpA1 LYS 123 HG2 0.08 0.12 -0.18 -0.04 1.46 1.44 3ilpA1 LYS 123 HG3 0.08 -0.05 0.05 -0.04 1.46 1.50 3ilpA1 LYS 123 HD2 0.05 -0.02 -0.01 -0.04 1.69 1.66 3ilpA1 LYS 123 HD3 0.06 -0.01 -0.02 -0.04 1.68 1.67 3ilpA1 LYS 123 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 3ilpA1 LYS 123 HE3 0.02 0.08 -0.05 -0.04 2.99 3.00 3ilpA1 TYR 124 H 0.22 0.17 0.13 -0.55 8.29 8.26 3ilpA1 TYR 124 HA 0.08 0.07 0.56 -0.75 4.56 4.52 3ilpA1 TYR 124 HB2 0.04 -0.01 0.09 -0.04 3.06 3.14 3ilpA1 TYR 124 HB3 0.01 0.02 0.15 -0.04 2.98 3.12 3ilpA1 TYR 124 HD2 -0.00 0.06 0.01 -0.04 7.15 7.18 3ilpA1 TYR 124 HE2 -0.18 0.06 -0.02 -0.04 6.85 6.66 3ilpA1 VAL 125 H 0.15 0.55 0.57 -0.55 8.24 8.95 3ilpA1 VAL 125 HA -0.19 0.23 1.10 -0.75 4.13 4.52 3ilpA1 VAL 125 HB -0.13 -0.06 0.07 -0.04 2.12 1.96 3ilpA1 VAL 125 HG13 0.06 0.05 -0.07 -0.04 0.97 0.96 3ilpA1 VAL 125 HG23 0.09 -0.01 -0.04 -0.04 0.95 0.94 3ilpA1 VAL 126 H 0.06 0.33 0.40 -0.55 8.24 8.48 3ilpA1 VAL 126 HA -0.01 0.31 1.11 -0.75 4.13 4.78 3ilpA1 VAL 126 HB 0.20 -0.08 0.04 -0.04 2.12 2.23 3ilpA1 VAL 126 HG13 0.45 -0.00 -0.17 -0.04 0.97 1.20 3ilpA1 VAL 126 HG23 -0.01 -0.01 -0.23 -0.04 0.95 0.65 3ilpA1 ARG 127 H 0.14 0.66 0.38 -0.55 8.46 9.08 3ilpA1 ARG 127 HA 0.43 0.23 0.89 -0.75 4.34 5.14 3ilpA1 ARG 127 HB2 0.42 0.08 0.15 -0.04 1.90 2.52 3ilpA1 ARG 127 HB3 0.21 -0.05 0.01 -0.04 1.80 1.93 3ilpA1 ARG 127 HG2 0.04 0.02 -0.04 -0.04 1.67 1.65 3ilpA1 ARG 127 HG3 0.19 -0.03 -0.38 -0.04 1.67 1.42 3ilpA1 ARG 127 HD2 0.00 0.02 -0.09 -0.04 3.22 3.11 3ilpA1 ARG 127 HD3 -0.05 -0.02 -0.10 -0.04 3.22 3.01 3ilpA1 PHE 128 H 0.34 0.53 0.30 -0.55 8.34 8.96 3ilpA1 PHE 128 HA -0.19 0.21 0.99 -0.75 4.62 4.87 3ilpA1 PHE 128 HB2 -1.03 -0.03 -0.02 -0.04 3.15 2.03 3ilpA1 PHE 128 HB3 -0.27 -0.02 0.04 -0.04 3.06 2.77 3ilpA1 PHE 128 HD2 -1.48 -0.03 -0.36 -0.04 7.28 5.37 3ilpA1 PHE 128 HE2 -0.33 0.10 -0.30 -0.04 7.38 6.80 3ilpA1 PHE 128 HZ -0.17 0.10 -0.31 -0.04 7.32 6.90 3ilpA1 TRP 129 H -0.49 0.75 0.15 -0.55 7.97 7.83 3ilpA1 TRP 129 HA -0.01 0.15 0.93 -0.75 4.62 4.94 3ilpA1 TRP 129 HB2 -0.00 0.01 -0.24 -0.04 3.23 2.96 3ilpA1 TRP 129 HB3 -0.11 0.01 0.06 -0.04 3.23 3.15 3ilpA1 TRP 129 HD1 -0.04 -0.02 -0.09 -0.04 7.22 7.03 3ilpA1 TRP 129 HE1 0.01 -0.01 -0.03 -0.04 10.20 10.12 3ilpA1 TRP 129 HE3 0.13 0.11 0.12 -0.04 7.59 7.91 3ilpA1 TRP 129 HZ2 0.04 -0.01 0.01 -0.04 7.44 7.43 3ilpA1 TRP 129 HZ3 0.14 0.08 0.08 -0.04 7.13 7.40 3ilpA1 TRP 129 HH2 0.08 0.01 0.03 -0.04 7.19 7.27 3ilpA1 GLY 130 H -0.57 0.21 0.06 -0.55 8.43 7.59 3ilpA1 GLY 130 HA2 -0.45 0.05 0.38 -0.51 4.01 3.48 3ilpA1 GLY 130 HA3 -0.43 0.06 0.43 -0.51 4.01 3.57 3ilpA1 THR 131 H -0.27 0.28 0.33 -0.55 8.28 8.07 3ilpA1 THR 131 HA 0.04 0.22 0.92 -0.75 4.39 4.82 3ilpA1 THR 131 HB 0.00 -0.01 0.15 -0.04 4.32 4.42 3ilpA1 THR 131 HG23 -0.05 -0.01 -0.17 -0.04 1.22 0.95 3ilpA1 SER 132 H -0.78 0.37 0.02 -0.55 8.46 7.53 3ilpA1 SER 132 HA -0.33 0.11 0.71 -0.75 4.49 4.23 3ilpA1 SER 132 HB2 0.00 0.04 0.13 -0.04 3.95 4.08 3ilpA1 SER 132 HB3 -0.08 0.01 -0.30 -0.04 3.93 3.52 3ilpA1 TRP 133 H 0.22 0.15 0.14 -0.55 7.97 7.93 3ilpA1 TRP 133 HA 0.03 0.17 0.83 -0.75 4.62 4.90 3ilpA1 TRP 133 HB2 0.07 0.03 0.07 -0.04 3.23 3.36 3ilpA1 TRP 133 HB3 0.10 0.02 -0.03 -0.04 3.23 3.28 3ilpA1 TRP 133 HD1 0.19 0.03 -0.07 -0.04 7.22 7.33 3ilpA1 TRP 133 HE1 0.24 0.02 -0.15 -0.04 10.20 10.27 3ilpA1 TRP 133 HE3 0.23 0.05 -0.21 -0.04 7.59 7.62 3ilpA1 TRP 133 HZ2 0.09 -0.00 -0.11 -0.04 7.44 7.38 3ilpA1 TRP 133 HZ3 0.25 -0.01 -0.20 -0.04 7.13 7.12 3ilpA1 TRP 133 HH2 0.15 -0.01 -0.12 -0.04 7.19 7.17 3ilpA1 GLN 134 H 0.20 0.70 0.41 -0.55 8.47 9.24 3ilpA1 GLN 134 HA 0.07 0.11 0.89 -0.75 4.36 4.67 3ilpA1 GLN 134 HB2 0.04 -0.05 0.01 -0.04 2.15 2.12 3ilpA1 GLN 134 HB3 0.01 0.08 0.03 -0.04 2.02 2.10 3ilpA1 GLN 134 HG2 0.03 0.05 -0.21 -0.04 2.40 2.22 3ilpA1 GLN 134 HG3 0.01 0.06 -0.45 -0.04 2.39 1.96 3ilpA1 GLN 134 HE21 0.27 -0.05 -0.02 -0.04 6.97 7.12 3ilpA1 GLN 134 HE22 0.05 -0.01 -0.03 -0.04 7.69 7.65 3ilpA1 THR 135 H -0.01 0.11 0.14 -0.55 8.28 7.96 3ilpA1 THR 135 HA -0.07 0.22 0.96 -0.75 4.39 4.75 3ilpA1 THR 135 HB -0.14 0.13 0.07 -0.04 4.32 4.34 3ilpA1 THR 135 HG23 -0.11 -0.02 -0.09 -0.04 1.22 0.96 3ilpA1 VAL 136 H -0.22 0.54 0.20 -0.55 8.24 8.21 3ilpA1 VAL 136 HA -0.17 0.15 0.72 -0.75 4.13 4.07 3ilpA1 VAL 136 HB -0.30 0.03 0.03 -0.04 2.12 1.84 3ilpA1 VAL 136 HG13 -0.67 -0.01 -0.28 -0.04 0.97 -0.02 3ilpA1 VAL 136 HG23 -0.44 0.03 -0.14 -0.04 0.95 0.36 3ilpA1 PRO 137 HA -0.08 0.00 0.46 -0.51 4.44 4.32 3ilpA1 PRO 137 HB2 -0.06 0.02 0.07 -0.04 2.28 2.28 3ilpA1 PRO 137 HB3 -0.05 0.01 0.08 -0.04 2.02 2.01 3ilpA1 PRO 137 HG2 -0.07 0.03 0.07 -0.04 2.03 2.02 3ilpA1 PRO 137 HG3 -0.07 0.04 0.06 -0.04 2.03 2.03 3ilpA1 PRO 137 HD2 -0.11 0.09 0.18 -0.04 3.68 3.80 3ilpA1 PRO 137 HD3 -0.11 0.18 0.20 -0.04 3.65 3.88 3ilpA1 GLY 138 H -0.07 0.11 0.19 -0.55 8.43 8.12 3ilpA1 GLY 138 HA2 -0.04 -0.04 0.35 -0.51 4.01 3.76 3ilpA1 GLY 138 HA3 -0.05 0.15 0.66 -0.51 4.01 4.26 3ilpA1 ALA 139 H -0.12 0.40 -0.18 -0.55 8.40 7.96 3ilpA1 ALA 139 HA -0.11 0.10 0.59 -0.75 4.34 4.17 3ilpA1 ALA 139 HB3 -0.20 -0.02 0.16 -0.04 1.41 1.31 3ilpA1 PRO 140 HA -0.12 0.07 0.41 -0.51 4.44 4.28 3ilpA1 PRO 140 HB2 -1.30 -0.10 0.04 -0.04 2.28 0.88 3ilpA1 PRO 140 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 3ilpA1 PRO 140 HG2 -0.07 0.04 0.08 -0.04 2.03 2.04 3ilpA1 PRO 140 HG3 0.07 0.10 0.11 -0.04 2.03 2.27 3ilpA1 PRO 140 HD2 -0.35 0.05 0.18 -0.04 3.68 3.52 3ilpA1 PRO 140 HD3 -0.08 0.21 0.25 -0.04 3.65 3.99 3ilpA1 SER 141 H -0.07 0.17 0.20 -0.55 8.46 8.20 3ilpA1 SER 141 HA -0.13 0.14 0.33 -0.75 4.49 4.07 3ilpA1 SER 141 HB2 -0.02 0.00 0.12 -0.04 3.95 4.02 3ilpA1 SER 141 HB3 -0.03 0.06 0.14 -0.04 3.93 4.06 3ilpA1 TRP 142 H -0.11 0.08 -0.26 -0.55 7.97 7.13 3ilpA1 TRP 142 HA -0.05 0.08 0.37 -0.75 4.62 4.27 3ilpA1 TRP 142 HB2 -0.07 0.06 0.08 -0.04 3.23 3.26 3ilpA1 TRP 142 HB3 -0.05 0.01 0.06 -0.04 3.23 3.22 3ilpA1 TRP 142 HD1 -0.03 -0.03 0.01 -0.04 7.22 7.13 3ilpA1 TRP 142 HE1 0.01 0.04 0.01 -0.04 10.20 10.21 3ilpA1 TRP 142 HE3 -0.15 -0.01 -0.38 -0.04 7.59 7.02 3ilpA1 TRP 142 HZ2 -0.35 0.02 -0.03 -0.04 7.44 7.05 3ilpA1 TRP 142 HZ3 -0.30 -0.00 -0.12 -0.04 7.13 6.67 3ilpA1 TRP 142 HH2 -1.04 -0.01 -0.07 -0.04 7.19 6.04 3ilpA1 LEU 143 H -0.71 0.40 -0.46 -0.55 8.37 7.06 3ilpA1 LEU 143 HA -0.23 0.11 0.53 -0.75 4.35 4.00 3ilpA1 LEU 143 HB2 -0.52 0.22 0.01 -0.04 1.64 1.31 3ilpA1 LEU 143 HB3 -0.32 -0.06 -0.04 -0.04 1.64 1.18 3ilpA1 LEU 143 HG -1.97 -0.05 -0.06 -0.04 1.64 -0.48 3ilpA1 LEU 143 HD13 -0.51 0.02 -0.02 -0.04 0.93 0.37 3ilpA1 LEU 143 HD23 -0.39 -0.00 -0.05 -0.04 0.89 0.40 3ilpA1 ASP 144 H -0.12 0.49 -0.23 -0.55 8.40 7.99 3ilpA1 ASP 144 HA -0.07 0.01 0.26 -0.75 4.63 4.08 3ilpA1 ASP 144 HB2 -0.03 0.09 0.16 -0.04 2.71 2.89 3ilpA1 ASP 144 HB3 -0.03 -0.03 -0.01 -0.04 2.70 2.59 3ilpA1 LEU 145 H 0.00 0.21 -0.15 -0.55 8.37 7.88 3ilpA1 LEU 145 HA 0.00 0.03 0.44 -0.75 4.35 4.07 3ilpA1 LEU 145 HB2 0.02 -0.01 0.09 -0.04 1.64 1.69 3ilpA1 LEU 145 HB3 0.03 0.13 0.08 -0.04 1.64 1.84 3ilpA1 LEU 145 HG 0.01 -0.01 -0.13 -0.04 1.64 1.47 3ilpA1 LEU 145 HD13 0.01 -0.01 0.03 -0.04 0.93 0.91 3ilpA1 LEU 145 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 3ilpA1 PRO 146 HA -0.02 0.03 0.49 -0.51 4.44 4.42 3ilpA1 PRO 146 HB2 -0.05 0.02 -0.08 -0.04 2.28 2.13 3ilpA1 PRO 146 HB3 -0.02 0.03 0.07 -0.04 2.02 2.06 3ilpA1 PRO 146 HG2 0.02 0.03 0.10 -0.04 2.03 2.14 3ilpA1 PRO 146 HG3 0.11 0.07 0.06 -0.04 2.03 2.22 3ilpA1 PRO 146 HD2 0.03 0.02 -0.19 -0.04 3.68 3.51 3ilpA1 PRO 146 HD3 0.05 0.10 0.09 -0.04 3.65 3.85 3ilpA1 ILE 147 H -0.05 0.60 -0.27 -0.55 8.25 7.98 3ilpA1 ILE 147 HA -0.06 -0.00 0.55 -0.75 4.18 3.91 3ilpA1 ILE 147 HB -0.02 0.13 0.07 -0.04 1.89 2.02 3ilpA1 ILE 147 HG12 -0.09 0.14 -0.02 -0.04 1.49 1.48 3ilpA1 ILE 147 HG13 -0.04 -0.04 -0.14 -0.04 1.21 0.95 3ilpA1 ILE 147 HG23 0.12 -0.05 -0.26 -0.04 0.93 0.70 3ilpA1 ILE 147 HD13 -0.05 -0.02 -0.12 -0.04 0.88 0.64 3ilpA1 LYS 148 H 0.00 0.65 0.03 -0.55 8.42 8.55 3ilpA1 LYS 148 HA 0.04 0.00 0.49 -0.75 4.32 4.10 3ilpA1 LYS 148 HB2 0.01 0.00 0.15 -0.04 1.87 1.99 3ilpA1 LYS 148 HB3 0.01 0.14 0.23 -0.04 1.79 2.13 3ilpA1 LYS 148 HG2 0.01 -0.04 -0.01 -0.04 1.46 1.38 3ilpA1 LYS 148 HG3 0.02 -0.00 -0.24 -0.04 1.46 1.19 3ilpA1 LYS 148 HD2 0.03 -0.01 0.08 -0.04 1.69 1.75 3ilpA1 LYS 148 HD3 0.02 -0.01 0.03 -0.04 1.68 1.68 3ilpA1 LYS 148 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.94 3ilpA1 LYS 148 HE3 0.02 -0.00 -0.04 -0.04 2.99 2.92 3ilpA1 VAL 149 H -0.00 0.57 -0.18 -0.55 8.24 8.07 3ilpA1 VAL 149 HA 0.01 0.01 0.35 -0.75 4.13 3.75 3ilpA1 VAL 149 HB -0.02 0.07 0.16 -0.04 2.12 2.29 3ilpA1 VAL 149 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.80 3ilpA1 VAL 149 HG23 -0.00 0.03 -0.00 -0.04 0.95 0.93 3ilpA1 LEU 150 H -0.04 0.72 -0.03 -0.55 8.37 8.47 3ilpA1 LEU 150 HA -0.04 -0.04 0.45 -0.75 4.35 3.96 3ilpA1 LEU 150 HB2 -0.20 0.09 0.16 -0.04 1.64 1.65 3ilpA1 LEU 150 HB3 -0.17 0.11 0.16 -0.04 1.64 1.70 3ilpA1 LEU 150 HG -0.52 -0.03 -0.13 -0.04 1.64 0.92 3ilpA1 LEU 150 HD13 -0.20 -0.02 0.02 -0.04 0.93 0.69 3ilpA1 LEU 150 HD23 -1.26 -0.01 -0.06 -0.04 0.89 -0.48 3ilpA1 ASN 151 H 0.09 0.63 -0.27 -0.55 8.53 8.43 3ilpA1 ASN 151 HA 0.31 -0.03 0.48 -0.75 4.76 4.77 3ilpA1 ASN 151 HB2 0.11 0.19 0.18 -0.04 2.88 3.32 3ilpA1 ASN 151 HB3 0.12 -0.06 0.07 -0.04 2.79 2.88 3ilpA1 ASN 151 HD21 0.19 0.53 0.16 -0.04 7.03 7.86 3ilpA1 ASN 151 HD22 0.11 -0.04 -0.04 -0.04 7.74 7.74 3ilpA1 ALA 152 H 0.07 0.46 -0.35 -0.55 8.40 8.02 3ilpA1 ALA 152 HA 0.06 0.04 0.62 -0.75 4.34 4.30 3ilpA1 ALA 152 HB3 0.04 0.03 0.12 -0.04 1.41 1.56 3ilpA1 ASP 153 H 0.10 0.53 -0.37 -0.55 8.40 8.11 3ilpA1 ASP 153 HA 0.06 0.02 0.73 -0.75 4.63 4.70 3ilpA1 ASP 153 HB2 0.06 0.06 0.11 -0.04 2.71 2.90 3ilpA1 ASP 153 HB3 0.11 0.24 0.27 -0.04 2.70 3.28 3ilpA1 GLN 154 H 0.07 0.31 0.13 -0.55 8.47 8.43 3ilpA1 GLN 154 HA 0.10 0.17 0.44 -0.75 4.36 4.32 3ilpA1 GLN 154 HB2 0.06 0.14 0.10 -0.04 2.15 2.40 3ilpA1 GLN 154 HB3 0.05 -0.05 0.13 -0.04 2.02 2.11 3ilpA1 GLN 154 HG2 0.04 0.03 0.01 -0.04 2.40 2.43 3ilpA1 GLN 154 HG3 0.04 -0.05 -0.16 -0.04 2.39 2.18 3ilpA1 GLN 154 HE21 0.05 0.07 0.01 -0.04 6.97 7.06 3ilpA1 GLN 154 HE22 0.04 -0.05 0.02 -0.04 7.69 7.65 3ilpA1 GLY 155 H 0.05 0.13 -0.00 -0.55 8.43 8.07 3ilpA1 GLY 155 HA2 0.03 0.08 0.48 -0.51 4.01 4.09 3ilpA1 GLY 155 HA3 0.04 0.07 0.27 -0.51 4.01 3.88 3ilpA1 THR 156 H 0.10 0.14 -0.30 -0.55 8.28 7.67 3ilpA1 THR 156 HA 0.08 0.04 0.44 -0.75 4.39 4.19 3ilpA1 THR 156 HB 0.19 0.18 0.07 -0.04 4.32 4.72 3ilpA1 THR 156 HG23 0.28 0.00 -0.11 -0.04 1.22 1.34 3ilpA1 SER 157 H 0.17 0.46 -0.11 -0.55 8.46 8.44 3ilpA1 SER 157 HA 0.23 -0.00 0.41 -0.75 4.49 4.38 3ilpA1 SER 157 HB2 0.29 0.08 0.14 -0.04 3.95 4.42 3ilpA1 SER 157 HB3 0.15 0.00 0.22 -0.04 3.93 4.27 3ilpA1 ALA 158 H 0.06 0.72 -0.09 -0.55 8.40 8.54 3ilpA1 ALA 158 HA 0.01 0.01 0.37 -0.75 4.34 3.98 3ilpA1 ALA 158 HB3 0.01 0.01 0.10 -0.04 1.41 1.50 3ilpA1 THR 159 H -0.01 0.52 -0.15 -0.55 8.28 8.09 3ilpA1 THR 159 HA -0.07 -0.02 0.48 -0.75 4.39 4.02 3ilpA1 THR 159 HB -0.03 0.10 0.16 -0.04 4.32 4.50 3ilpA1 THR 159 HG23 -0.12 -0.02 -0.09 -0.04 1.22 0.95 3ilpA1 VAL 160 H -0.15 0.65 -0.16 -0.55 8.24 8.03 3ilpA1 VAL 160 HA -0.29 -0.03 0.33 -0.75 4.13 3.38 3ilpA1 VAL 160 HB -0.93 0.15 0.09 -0.04 2.12 1.39 3ilpA1 VAL 160 HG13 -1.20 -0.02 -0.14 -0.04 0.97 -0.44 3ilpA1 VAL 160 HG23 -0.11 0.04 -0.01 -0.04 0.95 0.83 3ilpA1 GLN 161 H -0.21 0.58 -0.18 -0.55 8.47 8.11 3ilpA1 GLN 161 HA -0.12 0.02 0.38 -0.75 4.36 3.89 3ilpA1 GLN 161 HB2 -0.03 0.09 0.16 -0.04 2.15 2.33 3ilpA1 GLN 161 HB3 -0.02 -0.06 0.04 -0.04 2.02 1.94 3ilpA1 GLN 161 HG2 0.19 0.12 0.09 -0.04 2.40 2.76 3ilpA1 GLN 161 HG3 0.11 0.27 0.04 -0.04 2.39 2.77 3ilpA1 GLN 161 HE21 0.06 -0.05 -0.02 -0.04 6.97 6.92 3ilpA1 GLN 161 HE22 0.16 0.04 -0.21 -0.04 7.69 7.64 3ilpA1 MET 162 H -0.09 0.62 -0.06 -0.55 8.47 8.39 3ilpA1 MET 162 HA -0.05 0.01 0.51 -0.75 4.52 4.23 3ilpA1 MET 162 HB2 -0.08 0.10 0.17 -0.04 2.15 2.30 3ilpA1 MET 162 HB3 -0.06 -0.09 0.05 -0.04 2.03 1.89 3ilpA1 MET 162 HG2 -0.04 -0.06 0.04 -0.04 2.63 2.53 3ilpA1 MET 162 HG3 -0.05 0.29 0.14 -0.04 2.56 2.89 3ilpA1 MET 162 HE3 -0.02 -0.01 -0.06 -0.04 2.10 1.97 3ilpA1 LEU 163 H -0.13 0.73 -0.05 -0.55 8.37 8.36 3ilpA1 LEU 163 HA -0.09 -0.09 0.43 -0.75 4.35 3.84 3ilpA1 LEU 163 HB2 -0.17 0.15 0.14 -0.04 1.64 1.71 3ilpA1 LEU 163 HB3 -0.10 -0.04 -0.05 -0.04 1.64 1.40 3ilpA1 LEU 163 HG -0.17 0.06 0.05 -0.04 1.64 1.54 3ilpA1 LEU 163 HD13 -0.29 -0.01 -0.11 -0.04 0.93 0.48 3ilpA1 LEU 163 HD23 -0.19 -0.03 -0.01 -0.04 0.89 0.62 3ilpA1 LEU 164 H -0.13 0.58 -0.19 -0.55 8.37 8.08 3ilpA1 LEU 164 HA -0.07 0.03 0.42 -0.75 4.35 3.98 3ilpA1 LEU 164 HB2 -0.10 0.08 0.10 -0.04 1.64 1.67 3ilpA1 LEU 164 HB3 -0.06 -0.07 -0.00 -0.04 1.64 1.47 3ilpA1 LEU 164 HG -0.22 0.15 0.02 -0.04 1.64 1.54 3ilpA1 LEU 164 HD13 -0.09 -0.02 -0.17 -0.04 0.93 0.60 3ilpA1 LEU 164 HD23 -0.11 -0.03 -0.01 -0.04 0.89 0.71 3ilpA1 ASN 165 H -0.06 0.64 0.02 -0.55 8.53 8.58 3ilpA1 ASN 165 HA -0.03 0.05 0.37 -0.75 4.76 4.40 3ilpA1 ASN 165 HB2 -0.04 0.05 0.14 -0.04 2.88 2.98 3ilpA1 ASN 165 HB3 -0.03 -0.06 0.06 -0.04 2.79 2.72 3ilpA1 ASN 165 HD21 -0.06 -0.01 0.04 -0.04 7.03 6.96 3ilpA1 ASN 165 HD22 -0.04 -0.04 0.02 -0.04 7.74 7.63 3ilpA1 ASP 166 H -0.04 0.39 -0.14 -0.55 8.40 8.07 3ilpA1 ASP 166 HA -0.01 0.17 0.72 -0.75 4.63 4.76 3ilpA1 ASP 166 HB2 -0.03 0.13 0.23 -0.04 2.71 3.00 3ilpA1 ASP 166 HB3 -0.02 -0.06 -0.03 -0.04 2.70 2.56 3ilpA1 THR 167 H -0.03 0.44 0.17 -0.55 8.28 8.31 3ilpA1 THR 167 HA 0.01 -0.02 0.37 -0.75 4.39 3.99 3ilpA1 THR 167 HB -0.04 0.11 0.12 -0.04 4.32 4.47 3ilpA1 THR 167 HG23 -0.04 -0.02 -0.01 -0.04 1.22 1.11 3ilpA1 CYS 168 H 0.00 0.58 -0.09 -0.55 8.50 8.45 3ilpA1 CYS 168 HA 0.08 -0.04 0.34 -0.75 4.58 4.21 3ilpA1 CYS 168 HB2 0.03 0.06 0.08 -0.04 2.97 3.10 3ilpA1 CYS 168 HB3 0.01 0.18 0.02 -0.04 2.97 3.14 3ilpA1 PRO 169 HA -0.02 0.04 0.35 -0.51 4.44 4.31 3ilpA1 PRO 169 HB2 0.00 0.04 -0.04 -0.04 2.28 2.24 3ilpA1 PRO 169 HB3 0.01 0.02 -0.01 -0.04 2.02 2.01 3ilpA1 PRO 169 HG2 0.01 0.24 -0.01 -0.04 2.03 2.23 3ilpA1 PRO 169 HG3 0.01 0.01 -0.06 -0.04 2.03 1.95 3ilpA1 PRO 169 HD2 0.00 0.18 -0.60 -0.04 3.68 3.22 3ilpA1 PRO 169 HD3 0.00 0.22 -0.14 -0.04 3.65 3.69 3ilpA1 LEU 170 H 0.01 0.54 -0.18 -0.55 8.37 8.20 3ilpA1 LEU 170 HA 0.00 0.01 0.37 -0.75 4.35 3.99 3ilpA1 LEU 170 HB2 0.02 0.13 0.09 -0.04 1.64 1.84 3ilpA1 LEU 170 HB3 0.05 0.03 0.09 -0.04 1.64 1.76 3ilpA1 LEU 170 HG 0.02 -0.04 -0.01 -0.04 1.64 1.58 3ilpA1 LEU 170 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.86 3ilpA1 LEU 170 HD23 0.06 -0.02 -0.17 -0.04 0.89 0.73 3ilpA1 PHE 171 H 0.13 0.67 -0.10 -0.55 8.34 8.49 3ilpA1 PHE 171 HA -0.04 -0.08 0.48 -0.75 4.62 4.23 3ilpA1 PHE 171 HB2 -0.01 0.01 0.11 -0.04 3.15 3.22 3ilpA1 PHE 171 HB3 -0.17 0.14 0.14 -0.04 3.06 3.12 3ilpA1 PHE 171 HD2 -0.21 -0.02 -0.05 -0.04 7.28 6.96 3ilpA1 PHE 171 HE2 0.21 0.02 -0.19 -0.04 7.38 7.38 3ilpA1 PHE 171 HZ 0.25 0.24 -0.01 -0.04 7.32 7.76 3ilpA1 VAL 172 H -0.16 0.65 -0.10 -0.55 8.24 8.08 3ilpA1 VAL 172 HA -0.55 -0.04 0.36 -0.75 4.13 3.14 3ilpA1 VAL 172 HB -0.14 0.12 0.12 -0.04 2.12 2.18 3ilpA1 VAL 172 HG13 -0.09 -0.00 -0.15 -0.04 0.97 0.68 3ilpA1 VAL 172 HG23 -0.56 0.02 0.03 -0.04 0.95 0.40 3ilpA1 ARG 173 H -0.11 0.66 -0.10 -0.55 8.46 8.36 3ilpA1 ARG 173 HA -0.11 0.03 0.40 -0.75 4.34 3.90 3ilpA1 ARG 173 HB2 -0.05 0.14 0.16 -0.04 1.90 2.10 3ilpA1 ARG 173 HB3 -0.06 -0.07 -0.03 -0.04 1.80 1.60 3ilpA1 ARG 173 HG2 -0.04 -0.02 0.04 -0.04 1.67 1.61 3ilpA1 ARG 173 HG3 -0.04 0.12 0.05 -0.04 1.67 1.76 3ilpA1 ARG 173 HD2 -0.02 -0.04 -0.01 -0.04 3.22 3.11 3ilpA1 ARG 173 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.13 3ilpA1 GLY 174 H -0.12 0.47 -0.15 -0.55 8.43 8.09 3ilpA1 GLY 174 HA2 -0.10 0.02 0.46 -0.51 4.01 3.88 3ilpA1 GLY 174 HA3 -0.11 -0.12 0.37 -0.51 4.01 3.64 3ilpA1 LEU 175 H -0.39 0.65 0.00 -0.55 8.37 8.09 3ilpA1 LEU 175 HA -0.16 -0.03 0.48 -0.75 4.35 3.88 3ilpA1 LEU 175 HB2 -0.36 0.18 0.17 -0.04 1.64 1.59 3ilpA1 LEU 175 HB3 -0.05 -0.05 -0.04 -0.04 1.64 1.45 3ilpA1 LEU 175 HG -1.23 0.08 -0.03 -0.04 1.64 0.42 3ilpA1 LEU 175 HD13 -0.38 -0.02 -0.10 -0.04 0.93 0.39 3ilpA1 LEU 175 HD23 -0.05 0.01 -0.02 -0.04 0.89 0.78 3ilpA1 LEU 176 H -0.26 0.70 -0.12 -0.55 8.37 8.14 3ilpA1 LEU 176 HA -0.41 -0.01 0.38 -0.75 4.35 3.55 3ilpA1 LEU 176 HB2 -0.18 0.16 0.14 -0.04 1.64 1.71 3ilpA1 LEU 176 HB3 -0.21 -0.04 -0.01 -0.04 1.64 1.33 3ilpA1 LEU 176 HG -0.23 0.12 -0.02 -0.04 1.64 1.48 3ilpA1 LEU 176 HD13 -0.08 -0.01 -0.06 -0.04 0.93 0.74 3ilpA1 LEU 176 HD23 -0.54 -0.02 -0.04 -0.04 0.89 0.25 3ilpA1 GLU 177 H -0.20 0.46 -0.13 -0.55 8.60 8.19 3ilpA1 GLU 177 HA -0.17 0.05 0.62 -0.75 4.29 4.04 3ilpA1 GLU 177 HB2 -0.11 0.02 0.11 -0.04 2.09 2.07 3ilpA1 GLU 177 HB3 -0.12 0.08 0.17 -0.04 1.99 2.08 3ilpA1 GLU 177 HG2 -0.10 -0.01 -0.24 -0.04 2.34 1.95 3ilpA1 GLU 177 HG3 -0.08 -0.03 0.03 -0.04 2.34 2.21 3ilpA1 ALA 178 H -0.21 0.69 0.06 -0.55 8.40 8.40 3ilpA1 ALA 178 HA -0.14 0.02 0.50 -0.75 4.34 3.97 3ilpA1 ALA 178 HB3 -0.05 -0.01 0.06 -0.04 1.41 1.38 3ilpA1 GLY 179 H -0.75 0.70 -0.14 -0.55 8.43 7.70 3ilpA1 GLY 179 HA2 -1.85 0.06 0.63 -0.51 4.01 2.33 3ilpA1 GLY 179 HA3 -3.11 0.05 0.31 -0.51 4.01 0.75 3ilpA1 LYS 180 H -0.43 0.35 -0.53 -0.55 8.42 7.26 3ilpA1 LYS 180 HA -0.28 0.10 0.31 -0.75 4.32 3.69 3ilpA1 LYS 180 HB2 -0.20 0.21 0.20 -0.04 1.87 2.04 3ilpA1 LYS 180 HB3 -0.17 -0.04 0.10 -0.04 1.79 1.64 3ilpA1 LYS 180 HG2 -0.09 -0.04 -0.19 -0.04 1.46 1.09 3ilpA1 LYS 180 HG3 -0.10 0.01 0.04 -0.04 1.46 1.36 3ilpA1 LYS 180 HD2 -0.09 0.04 0.05 -0.04 1.69 1.64 3ilpA1 LYS 180 HD3 -0.08 -0.03 0.00 -0.04 1.68 1.53 3ilpA1 LYS 180 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.87 3ilpA1 LYS 180 HE3 -0.05 0.01 -0.00 -0.04 2.99 2.91 3ilpA1 SER 181 H -0.20 0.15 -0.22 -0.55 8.46 7.64 3ilpA1 SER 181 HA -0.05 0.10 0.29 -0.75 4.49 4.08 3ilpA1 SER 181 HB2 -0.02 0.02 0.07 -0.04 3.95 3.97 3ilpA1 SER 181 HB3 -0.06 -0.00 0.07 -0.04 3.93 3.90 3ilpA1 ASP 182 H -0.16 0.23 -0.18 -0.55 8.40 7.74 3ilpA1 ASP 182 HA 0.02 0.12 0.76 -0.75 4.63 4.77 3ilpA1 ASP 182 HB2 0.16 0.09 0.15 -0.04 2.71 3.08 3ilpA1 ASP 182 HB3 0.22 0.01 0.03 -0.04 2.70 2.92 3ilpA1 LEU 183 H -0.20 0.50 -0.02 -0.55 8.37 8.10 3ilpA1 LEU 183 HA 0.13 0.02 0.33 -0.75 4.35 4.07 3ilpA1 LEU 183 HB2 -0.22 0.06 0.05 -0.04 1.64 1.49 3ilpA1 LEU 183 HB3 -0.08 -0.03 0.05 -0.04 1.64 1.53 3ilpA1 LEU 183 HG -0.41 -0.01 -0.04 -0.04 1.64 1.13 3ilpA1 LEU 183 HD13 -0.61 -0.02 -0.18 -0.04 0.93 0.08 3ilpA1 LEU 183 HD23 -0.09 -0.02 -0.04 -0.04 0.89 0.71 3ilpA1 GLU 184 H -0.00 0.41 -0.26 -0.55 8.60 8.20 3ilpA1 GLU 184 HA 0.13 0.13 0.70 -0.75 4.29 4.49 3ilpA1 GLU 184 HB2 0.01 0.01 0.03 -0.04 2.09 2.10 3ilpA1 GLU 184 HB3 0.04 -0.07 0.14 -0.04 1.99 2.06 3ilpA1 GLU 184 HG2 0.04 -0.01 -0.09 -0.04 2.34 2.24 3ilpA1 GLU 184 HG3 -0.03 0.12 0.03 -0.04 2.34 2.41 3ilpA1 LYS 185 H 0.12 0.29 -0.56 -0.55 8.42 7.72 3ilpA1 LYS 185 HA 0.09 -0.01 0.35 -0.75 4.32 4.00 3ilpA1 LYS 185 HB2 0.05 -0.08 0.07 -0.04 1.87 1.87 3ilpA1 LYS 185 HB3 0.02 0.09 0.20 -0.04 1.79 2.07 3ilpA1 LYS 185 HG2 -0.11 0.23 0.05 -0.04 1.46 1.58 3ilpA1 LYS 185 HG3 0.13 -0.07 -0.33 -0.04 1.46 1.15 3ilpA1 LYS 185 HD2 -0.06 -0.05 -0.05 -0.04 1.69 1.49 3ilpA1 LYS 185 HD3 -0.12 -0.06 0.06 -0.04 1.68 1.52 3ilpA1 LYS 185 HE2 -1.01 -0.04 0.04 -0.04 2.99 1.94 3ilpA1 LYS 185 HE3 -0.50 -0.03 -0.00 -0.04 2.99 2.41 3ilpA1 GLN 186 H 0.12 0.14 0.17 -0.55 8.47 8.36 3ilpA1 GLN 186 HA 0.28 0.40 0.99 -0.75 4.36 5.27 3ilpA1 GLN 186 HB2 0.11 -0.07 0.21 -0.04 2.15 2.36 3ilpA1 GLN 186 HB3 0.16 -0.08 0.08 -0.04 2.02 2.13 3ilpA1 GLN 186 HG2 0.11 0.19 -0.27 -0.04 2.40 2.40 3ilpA1 GLN 186 HG3 0.08 -0.07 -0.01 -0.04 2.39 2.35 3ilpA1 GLN 186 HE21 0.03 -0.12 0.02 -0.04 6.97 6.86 3ilpA1 GLN 186 HE22 0.08 0.08 -0.06 -0.04 7.69 7.75 3ilpA1 GLU 187 H 0.35 0.71 0.35 -0.55 8.60 9.46 3ilpA1 GLU 187 HA 0.14 0.13 0.98 -0.75 4.29 4.79 3ilpA1 GLU 187 HB2 0.22 -0.08 0.07 -0.04 2.09 2.26 3ilpA1 GLU 187 HB3 0.13 0.11 0.11 -0.04 1.99 2.29 3ilpA1 GLU 187 HG2 0.13 -0.06 -0.25 -0.04 2.34 2.12 3ilpA1 GLU 187 HG3 0.07 0.06 -0.06 -0.04 2.34 2.37 3ilpA1 LYS 188 H 0.12 0.12 0.12 -0.55 8.42 8.22 3ilpA1 LYS 188 HA 0.13 0.03 0.36 -0.75 4.32 4.08 3ilpA1 LYS 188 HB2 0.09 -0.04 0.06 -0.04 1.87 1.94 3ilpA1 LYS 188 HB3 0.09 0.11 -0.08 -0.04 1.79 1.87 3ilpA1 LYS 188 HG2 0.12 0.01 -0.17 -0.04 1.46 1.38 3ilpA1 LYS 188 HG3 0.11 -0.03 -0.03 -0.04 1.46 1.47 3ilpA1 LYS 188 HD2 0.07 -0.05 0.01 -0.04 1.69 1.68 3ilpA1 LYS 188 HD3 0.07 0.01 -0.03 -0.04 1.68 1.69 3ilpA1 LYS 188 HE2 0.07 0.18 0.01 -0.04 2.99 3.21 3ilpA1 LYS 188 HE3 0.07 -0.02 0.02 -0.04 2.99 3.02 3ilpA1 PRO 189 HA 0.21 0.14 0.29 -0.51 4.44 4.57 3ilpA1 PRO 189 HB2 0.01 -0.01 -0.16 -0.04 2.28 2.08 3ilpA1 PRO 189 HB3 -0.03 0.01 -0.07 -0.04 2.02 1.89 3ilpA1 PRO 189 HG2 0.02 0.02 -0.03 -0.04 2.03 2.00 3ilpA1 PRO 189 HG3 -0.08 -0.00 -0.08 -0.04 2.03 1.83 3ilpA1 PRO 189 HD2 0.08 0.06 0.11 -0.04 3.68 3.88 3ilpA1 PRO 189 HD3 -0.19 0.14 0.14 -0.04 3.65 3.70 3ilpA1 VAL 190 H 0.21 0.59 0.30 -0.55 8.24 8.79 3ilpA1 VAL 190 HA 0.14 0.11 0.70 -0.75 4.13 4.33 3ilpA1 VAL 190 HB 0.23 0.02 0.19 -0.04 2.12 2.52 3ilpA1 VAL 190 HG13 0.18 -0.02 -0.08 -0.04 0.97 1.02 3ilpA1 VAL 190 HG23 0.10 0.03 -0.06 -0.04 0.95 0.98 3ilpA1 ALA 191 H 0.15 0.16 0.11 -0.55 8.40 8.29 3ilpA1 ALA 191 HA 0.09 0.38 1.16 -0.75 4.34 5.21 3ilpA1 ALA 191 HB3 -0.03 -0.03 -0.00 -0.04 1.41 1.31 3ilpA1 TRP 192 H -0.10 0.54 0.37 -0.55 7.97 8.23 3ilpA1 TRP 192 HA 0.08 0.08 0.32 -0.75 4.62 4.35 3ilpA1 TRP 192 HB2 0.08 0.01 0.15 -0.04 3.23 3.42 3ilpA1 TRP 192 HB3 0.05 0.12 0.04 -0.04 3.23 3.40 3ilpA1 TRP 192 HD1 -0.02 0.08 -0.24 -0.04 7.22 7.01 3ilpA1 TRP 192 HE1 -0.56 -0.01 -0.12 -0.04 10.20 9.47 3ilpA1 TRP 192 HE3 0.05 -0.02 -0.53 -0.04 7.59 7.06 3ilpA1 TRP 192 HZ2 0.04 -0.01 -0.10 -0.04 7.44 7.34 3ilpA1 TRP 192 HZ3 0.09 0.07 -0.10 -0.04 7.13 7.15 3ilpA1 TRP 192 HH2 0.28 -0.01 -0.12 -0.04 7.19 7.30 3ilpA1 LEU 193 H 0.40 0.19 0.19 -0.55 8.37 8.60 3ilpA1 LEU 193 HA 0.32 0.38 1.10 -0.75 4.35 5.40 3ilpA1 LEU 193 HB2 0.51 0.01 0.02 -0.04 1.64 2.13 3ilpA1 LEU 193 HB3 0.87 0.04 -0.04 -0.04 1.64 2.46 3ilpA1 LEU 193 HG 0.22 -0.06 -0.13 -0.04 1.64 1.62 3ilpA1 LEU 193 HD13 0.47 0.02 -0.38 -0.04 0.93 1.00 3ilpA1 LEU 193 HD23 -0.01 0.02 -0.20 -0.04 0.89 0.66 3ilpA1 SER 194 H 0.38 0.57 0.43 -0.55 8.46 9.29 3ilpA1 SER 194 HA 0.52 0.14 0.67 -0.75 4.49 5.06 3ilpA1 SER 194 HB2 0.32 0.01 0.13 -0.04 3.95 4.36 3ilpA1 SER 194 HB3 0.42 0.05 -0.06 -0.04 3.93 4.29 3ilpA1 SER 195 H 0.31 0.27 0.22 -0.55 8.46 8.71 3ilpA1 SER 195 HA -0.03 0.21 0.59 -0.75 4.49 4.50 3ilpA1 SER 195 HB2 -0.20 0.05 -0.01 -0.04 3.95 3.74 3ilpA1 SER 195 HB3 -0.31 -0.02 -0.19 -0.04 3.93 3.38 3ilpA1 VAL 196 H -0.03 0.59 0.32 -0.55 8.24 8.56 3ilpA1 VAL 196 HA 0.05 0.17 0.76 -0.75 4.13 4.36 3ilpA1 VAL 196 HB 0.02 0.15 0.12 -0.04 2.12 2.37 3ilpA1 VAL 196 HG13 0.06 -0.01 -0.04 -0.04 0.97 0.94 3ilpA1 VAL 196 HG23 0.00 -0.03 -0.02 -0.04 0.95 0.85 3ilpA1 PRO 197 HA 0.01 0.09 0.74 -0.51 4.44 4.78 3ilpA1 PRO 197 HB2 0.02 0.09 0.04 -0.04 2.28 2.38 3ilpA1 PRO 197 HB3 0.02 0.04 0.14 -0.04 2.02 2.17 3ilpA1 PRO 197 HG2 0.03 0.04 0.09 -0.04 2.03 2.15 3ilpA1 PRO 197 HG3 0.03 0.03 0.08 -0.04 2.03 2.13 3ilpA1 PRO 197 HD2 0.03 0.11 0.24 -0.04 3.68 4.02 3ilpA1 PRO 197 HD3 0.05 0.14 0.19 -0.04 3.65 3.98 3ilpA1 SER 198 H 0.01 0.42 0.15 -0.55 8.46 8.50 3ilpA1 SER 198 HA -0.01 0.22 0.67 -0.75 4.49 4.61 3ilpA1 SER 198 HB2 0.04 -0.02 -0.17 -0.04 3.95 3.76 3ilpA1 SER 198 HB3 -0.03 -0.27 0.14 -0.04 3.93 3.74 3ilpA1 SER 199 H -0.04 0.07 0.10 -0.55 8.46 8.05 3ilpA1 SER 199 HA -0.02 0.20 0.70 -0.75 4.49 4.62 3ilpA1 ALA 200 H -0.05 -0.01 -0.03 -0.55 8.40 7.75 3ilpA1 ALA 200 HA 0.07 -0.04 0.27 -0.75 4.34 3.88 3ilpA1 ALA 200 HB3 0.04 0.13 -0.10 -0.04 1.41 1.44 3ilpA1 GLY 202 HA2 0.03 0.00 0.33 -0.51 4.01 3.86 3ilpA1 GLY 202 HA3 0.01 -0.06 0.37 -0.51 4.01 3.82 3ilpA1 HIS 203 H 0.14 0.09 0.27 -0.55 8.41 8.36 3ilpA1 HIS 203 HA -0.05 0.18 1.03 -0.75 4.63 5.04 3ilpA1 HIS 203 HB2 -0.05 -0.22 0.11 -0.04 3.26 3.07 3ilpA1 HIS 203 HB3 -0.07 0.02 0.03 -0.04 3.20 3.13 3ilpA1 HIS 203 HD2 -0.03 0.08 -0.38 -0.04 6.97 6.60 3ilpA1 HIS 203 HE1 -0.05 0.01 -0.08 -0.04 7.75 7.59 3ilpA1 ARG 204 H -0.04 0.65 0.38 -0.55 8.46 8.89 3ilpA1 ARG 204 HA -0.03 0.12 0.97 -0.75 4.34 4.64 3ilpA1 ARG 204 HB2 -0.05 -0.03 -0.33 -0.04 1.90 1.45 3ilpA1 ARG 204 HB3 -0.15 -0.02 -0.07 -0.04 1.80 1.52 3ilpA1 ARG 204 HG2 -0.12 0.00 -0.21 -0.04 1.67 1.30 3ilpA1 ARG 204 HG3 -0.02 0.05 -0.22 -0.04 1.67 1.44 3ilpA1 ARG 204 HD2 0.04 -0.01 -0.15 -0.04 3.22 3.06 3ilpA1 ARG 204 HD3 0.00 -0.02 -0.15 -0.04 3.22 3.01 3ilpA1 GLN 205 H -0.08 0.80 0.22 -0.55 8.47 8.86 3ilpA1 GLN 205 HA -0.20 0.19 1.00 -0.75 4.36 4.59 3ilpA1 GLN 205 HB2 -0.08 -0.07 -0.03 -0.04 2.15 1.93 3ilpA1 GLN 205 HB3 -0.07 0.06 0.11 -0.04 2.02 2.07 3ilpA1 GLN 205 HG2 -0.10 -0.01 -0.32 -0.04 2.40 1.92 3ilpA1 GLN 205 HG3 -0.13 -0.02 -0.14 -0.04 2.39 2.07 3ilpA1 GLN 205 HE21 -0.03 0.01 -0.06 -0.04 6.97 6.85 3ilpA1 GLN 205 HE22 -0.05 -0.05 -0.08 -0.04 7.69 7.47 3ilpA1 LEU 206 H -0.48 0.64 0.28 -0.55 8.37 8.26 3ilpA1 LEU 206 HA -0.49 0.20 0.93 -0.75 4.35 4.22 3ilpA1 LEU 206 HB2 -1.44 -0.05 0.07 -0.04 1.64 0.18 3ilpA1 LEU 206 HB3 -1.15 0.03 0.02 -0.04 1.64 0.50 3ilpA1 LEU 206 HG -0.74 0.05 -0.02 -0.04 1.64 0.89 3ilpA1 LEU 206 HD13 -1.09 -0.01 -0.07 -0.04 0.93 -0.28 3ilpA1 LEU 206 HD23 -1.33 -0.00 -0.14 -0.04 0.89 -0.63 3ilpA1 VAL 207 H -0.04 0.71 0.35 -0.55 8.24 8.70 3ilpA1 VAL 207 HA 0.03 0.23 1.04 -0.75 4.13 4.68 3ilpA1 VAL 207 HB -0.04 -0.07 0.00 -0.04 2.12 1.97 3ilpA1 VAL 207 HG13 -0.61 -0.01 -0.27 -0.04 0.97 0.05 3ilpA1 VAL 207 HG23 -0.06 0.02 -0.31 -0.04 0.95 0.56 3ilpA1 CYS 208 H 0.10 0.73 0.31 -0.55 8.50 9.10 3ilpA1 CYS 208 HA -0.13 0.21 0.98 -0.75 4.58 4.88 3ilpA1 CYS 208 HB2 -0.82 -0.03 -0.00 -0.04 2.97 2.08 3ilpA1 CYS 208 HB3 -0.39 -0.03 0.17 -0.04 2.97 2.68 3ilpA1 HIS 209 H -0.36 0.79 0.37 -0.55 8.41 8.67 3ilpA1 HIS 209 HA -0.63 0.10 0.76 -0.75 4.63 4.10 3ilpA1 HIS 209 HB2 -2.76 -0.06 0.08 -0.04 3.26 0.48 3ilpA1 HIS 209 HB3 -1.57 -0.00 -0.03 -0.04 3.20 1.55 3ilpA1 HIS 209 HD2 -0.47 0.24 -0.17 -0.04 6.97 6.51 3ilpA1 HIS 209 HE1 0.12 -0.00 -0.12 -0.04 7.75 7.70 3ilpA1 VAL 210 H -0.69 0.49 0.31 -0.55 8.24 7.80 3ilpA1 VAL 210 HA -0.13 0.20 0.92 -0.75 4.13 4.37 3ilpA1 VAL 210 HB -0.15 0.02 0.14 -0.04 2.12 2.09 3ilpA1 VAL 210 HG13 -0.10 -0.02 -0.18 -0.04 0.97 0.63 3ilpA1 VAL 210 HG23 -0.28 0.01 -0.35 -0.04 0.95 0.29 3ilpA1 SER 211 H 0.22 0.71 0.34 -0.55 8.46 9.18 3ilpA1 SER 211 HA 0.22 0.25 1.23 -0.75 4.49 5.44 3ilpA1 SER 211 HB2 0.51 -0.06 -0.14 -0.04 3.95 4.22 3ilpA1 SER 211 HB3 0.55 0.03 0.04 -0.04 3.93 4.51 3ilpA1 GLY 212 H 0.09 0.62 0.28 -0.55 8.43 8.87 3ilpA1 GLY 212 HA2 0.08 -0.08 0.23 -0.51 4.01 3.73 3ilpA1 GLY 212 HA3 0.14 0.16 0.53 -0.51 4.01 4.32 3ilpA1 PHE 213 H -0.09 0.16 -0.03 -0.55 8.34 7.83 3ilpA1 PHE 213 HA -0.01 0.36 0.31 -0.75 4.62 4.53 3ilpA1 PHE 213 HB2 -0.82 0.09 -0.01 -0.04 3.15 2.37 3ilpA1 PHE 213 HB3 -0.23 -0.10 -0.13 -0.04 3.06 2.56 3ilpA1 PHE 213 HD2 0.08 0.10 -0.29 -0.04 7.28 7.12 3ilpA1 PHE 213 HE2 0.12 0.17 -0.15 -0.04 7.38 7.47 3ilpA1 PHE 213 HZ 0.21 -0.02 -0.25 -0.04 7.32 7.23 3ilpA1 TYR 214 H 0.35 0.56 0.32 -0.55 8.29 8.97 3ilpA1 TYR 214 HA 0.42 -0.01 0.25 -0.75 4.56 4.46 3ilpA1 TYR 214 HB2 0.13 0.06 -0.05 -0.04 3.06 3.15 3ilpA1 TYR 214 HB3 0.17 -0.07 0.00 -0.04 2.98 3.04 3ilpA1 TYR 214 HD2 0.15 0.10 -0.21 -0.04 7.15 7.15 3ilpA1 TYR 214 HE2 0.21 0.06 -0.03 -0.04 6.85 7.05 3ilpA1 PRO 215 HA -1.39 0.07 0.31 -0.51 4.44 2.93 3ilpA1 PRO 215 HB2 -0.17 -0.07 0.11 -0.04 2.28 2.11 3ilpA1 PRO 215 HB3 -0.20 0.14 0.16 -0.04 2.02 2.08 3ilpA1 PRO 215 HG2 -0.04 -0.03 0.02 -0.04 2.03 1.94 3ilpA1 PRO 215 HG3 -0.00 0.06 0.11 -0.04 2.03 2.16 3ilpA1 PRO 215 HD2 0.13 -0.06 0.21 -0.04 3.68 3.92 3ilpA1 PRO 215 HD3 0.20 0.38 0.44 -0.04 3.65 4.63 3ilpA1 LYS 216 H -0.26 0.09 0.10 -0.55 8.42 7.79 3ilpA1 LYS 216 HA -0.11 0.06 0.23 -0.75 4.32 3.74 3ilpA1 LYS 216 HB2 -0.47 -0.02 0.11 -0.04 1.87 1.44 3ilpA1 LYS 216 HB3 -0.49 0.03 0.04 -0.04 1.79 1.33 3ilpA1 LYS 216 HG2 -1.64 -0.01 -0.08 -0.04 1.46 -0.31 3ilpA1 LYS 216 HG3 -2.30 -0.01 -0.01 -0.04 1.46 -0.90 3ilpA1 LYS 216 HD2 -0.77 -0.00 -0.01 -0.04 1.69 0.86 3ilpA1 LYS 216 HD3 -0.96 -0.00 -0.04 -0.04 1.68 0.64 3ilpA1 LYS 216 HE2 -1.66 -0.03 -0.01 -0.04 2.99 1.25 3ilpA1 LYS 216 HE3 -2.96 0.01 -0.05 -0.04 2.99 -0.06 3ilpA1 PRO 217 HA -0.05 0.01 0.37 -0.51 4.44 4.25 3ilpA1 PRO 217 HB2 -0.06 -0.02 0.02 -0.04 2.28 2.17 3ilpA1 PRO 217 HB3 -0.05 0.02 0.05 -0.04 2.02 2.00 3ilpA1 PRO 217 HG2 -0.09 0.05 0.04 -0.04 2.03 1.98 3ilpA1 PRO 217 HG3 -0.13 0.03 0.05 -0.04 2.03 1.94 3ilpA1 PRO 217 HD2 -0.08 0.09 -0.15 -0.04 3.68 3.49 3ilpA1 PRO 217 HD3 -0.18 0.01 0.10 -0.04 3.65 3.54 3ilpA1 VAL 218 H 0.10 0.24 0.26 -0.55 8.24 8.30 3ilpA1 VAL 218 HA 0.07 0.14 0.69 -0.75 4.13 4.27 3ilpA1 VAL 218 HB -0.24 0.19 -0.28 -0.04 2.12 1.75 3ilpA1 VAL 218 HG13 -0.12 -0.03 -0.17 -0.04 0.97 0.61 3ilpA1 VAL 218 HG23 -0.45 -0.03 0.00 -0.04 0.95 0.43 3ilpA1 TRP 219 H 0.14 0.56 0.27 -0.55 7.97 8.39 3ilpA1 TRP 219 HA -0.08 0.14 0.80 -0.75 4.62 4.72 3ilpA1 TRP 219 HB2 -0.06 0.03 -0.11 -0.04 3.23 3.04 3ilpA1 TRP 219 HB3 -0.08 -0.11 0.17 -0.04 3.23 3.18 3ilpA1 TRP 219 HD1 -0.04 0.02 -0.03 -0.04 7.22 7.13 3ilpA1 TRP 219 HE1 -0.03 -0.00 -0.05 -0.04 10.20 10.07 3ilpA1 TRP 219 HE3 -0.10 -0.13 -0.32 -0.04 7.59 6.99 3ilpA1 TRP 219 HZ2 -0.03 -0.01 -0.08 -0.04 7.44 7.28 3ilpA1 TRP 219 HZ3 -0.10 0.01 -0.18 -0.04 7.13 6.82 3ilpA1 TRP 219 HH2 -0.05 0.01 -0.12 -0.04 7.19 6.98 3ilpA1 VAL 220 H -0.46 0.26 0.07 -0.55 8.24 7.56 3ilpA1 VAL 220 HA -0.20 0.34 0.97 -0.75 4.13 4.49 3ilpA1 VAL 220 HB -0.32 -0.02 -0.00 -0.04 2.12 1.74 3ilpA1 VAL 220 HG13 -0.36 -0.01 -0.24 -0.04 0.97 0.33 3ilpA1 VAL 220 HG23 -0.25 -0.00 -0.28 -0.04 0.95 0.37 3ilpA1 MET 221 H -0.40 0.60 0.25 -0.55 8.47 8.37 3ilpA1 MET 221 HA -0.40 0.14 0.85 -0.75 4.52 4.35 3ilpA1 MET 221 HB2 -0.78 -0.03 -0.02 -0.04 2.15 1.28 3ilpA1 MET 221 HB3 -0.31 0.09 -0.01 -0.04 2.03 1.77 3ilpA1 MET 221 HG2 -1.61 -0.05 -0.56 -0.04 2.63 0.38 3ilpA1 MET 221 HG3 -1.39 -0.03 -0.12 -0.04 2.56 0.98 3ilpA1 MET 221 HE3 -0.13 -0.01 -0.07 -0.04 2.10 1.85 3ilpA1 TRP 222 H 0.04 0.13 0.16 -0.55 7.97 7.76 3ilpA1 TRP 222 HA -0.08 0.25 1.02 -0.75 4.62 5.05 3ilpA1 TRP 222 HB2 -0.11 -0.04 0.13 -0.04 3.23 3.17 3ilpA1 TRP 222 HB3 -0.08 0.04 0.03 -0.04 3.23 3.18 3ilpA1 TRP 222 HD1 -0.15 -0.01 -0.22 -0.04 7.22 6.80 3ilpA1 TRP 222 HE1 -0.19 0.29 -0.20 -0.04 10.20 10.06 3ilpA1 TRP 222 HE3 -0.06 0.10 -0.13 -0.04 7.59 7.47 3ilpA1 TRP 222 HZ2 -0.18 -0.07 -0.59 -0.04 7.44 6.56 3ilpA1 TRP 222 HZ3 0.05 -0.03 -0.31 -0.04 7.13 6.80 3ilpA1 TRP 222 HH2 -0.02 0.01 -0.20 -0.04 7.19 6.93 3ilpA1 MET 223 H 0.19 0.78 0.43 -0.55 8.47 9.33 3ilpA1 MET 223 HA 0.11 0.20 0.86 -0.75 4.52 4.94 3ilpA1 MET 223 HB2 0.07 -0.08 -0.09 -0.04 2.15 2.00 3ilpA1 MET 223 HB3 0.10 0.17 -0.24 -0.04 2.03 2.01 3ilpA1 MET 223 HG2 0.04 0.02 -0.38 -0.04 2.63 2.26 3ilpA1 MET 223 HG3 0.10 -0.01 -0.19 -0.04 2.56 2.41 3ilpA1 MET 223 HE3 0.15 -0.00 -0.32 -0.04 2.10 1.88 3ilpA1 ARG 224 H 0.09 0.65 0.03 -0.55 8.46 8.68 3ilpA1 ARG 224 HA 0.12 0.31 0.64 -0.75 4.34 4.66 3ilpA1 ARG 224 HB2 0.07 -0.01 -0.02 -0.04 1.90 1.91 3ilpA1 ARG 224 HB3 0.06 -0.06 0.18 -0.04 1.80 1.94 3ilpA1 ARG 224 HG2 0.07 -0.06 -0.06 -0.04 1.67 1.57 3ilpA1 ARG 224 HG3 0.08 0.11 -0.06 -0.04 1.67 1.76 3ilpA1 ARG 224 HD2 0.04 -0.06 -0.00 -0.04 3.22 3.15 3ilpA1 ARG 224 HD3 0.04 0.01 -0.02 -0.04 3.22 3.22 3ilpA1 GLY 225 H 0.13 0.27 -0.03 -0.55 8.43 8.25 3ilpA1 GLY 225 HA2 0.11 0.06 0.29 -0.51 4.01 3.95 3ilpA1 GLY 225 HA3 0.07 0.01 0.54 -0.51 4.01 4.12 3ilpA1 ASP 226 H 0.06 0.13 0.19 -0.55 8.40 8.23 3ilpA1 ASP 226 HA 0.06 0.15 0.56 -0.75 4.63 4.64 3ilpA1 ASP 226 HB2 0.04 -0.01 0.10 -0.04 2.71 2.79 3ilpA1 ASP 226 HB3 0.04 0.01 0.06 -0.04 2.70 2.76 3ilpA1 GLN 227 H 0.06 0.42 -0.27 -0.55 8.47 8.14 3ilpA1 GLN 227 HA 0.06 0.08 0.56 -0.75 4.36 4.30 3ilpA1 GLN 227 HB2 0.04 -0.05 0.07 -0.04 2.15 2.17 3ilpA1 GLN 227 HB3 0.05 0.09 0.17 -0.04 2.02 2.29 3ilpA1 GLN 227 HG2 0.04 0.18 -0.32 -0.04 2.40 2.26 3ilpA1 GLN 227 HG3 0.03 -0.02 0.01 -0.04 2.39 2.37 3ilpA1 GLN 227 HE21 0.02 -0.02 0.00 -0.04 6.97 6.92 3ilpA1 GLN 227 HE22 0.02 0.00 0.00 -0.04 7.69 7.68 3ilpA1 GLU 228 H 0.08 0.15 0.17 -0.55 8.60 8.45 3ilpA1 GLU 228 HA 0.09 0.14 0.51 -0.75 4.29 4.28 3ilpA1 GLU 228 HB2 0.06 -0.05 0.09 -0.04 2.09 2.15 3ilpA1 GLU 228 HB3 0.03 0.05 -0.02 -0.04 1.99 2.02 3ilpA1 GLU 228 HG2 0.27 0.03 -0.04 -0.04 2.34 2.56 3ilpA1 GLU 228 HG3 0.15 0.03 0.08 -0.04 2.34 2.55 3ilpA1 GLN 229 H 0.06 0.80 0.31 -0.55 8.47 9.10 3ilpA1 GLN 229 HA 0.02 0.07 0.72 -0.75 4.36 4.43 3ilpA1 GLN 229 HB2 0.13 -0.00 0.09 -0.04 2.15 2.32 3ilpA1 GLN 229 HB3 0.02 -0.08 0.00 -0.04 2.02 1.92 3ilpA1 GLN 229 HG2 0.11 0.04 -0.37 -0.04 2.40 2.14 3ilpA1 GLN 229 HG3 0.09 0.01 -0.26 -0.04 2.39 2.19 3ilpA1 GLN 229 HE21 0.04 -0.04 -0.13 -0.04 6.97 6.80 3ilpA1 GLN 229 HE22 0.06 0.35 -0.36 -0.04 7.69 7.71 3ilpA1 GLN 230 H -0.00 0.21 0.16 -0.55 8.47 8.29 3ilpA1 GLN 230 HA -0.03 0.13 0.32 -0.75 4.36 4.03 3ilpA1 GLN 230 HB2 -0.02 -0.02 0.08 -0.04 2.15 2.15 3ilpA1 GLN 230 HB3 -0.03 0.04 0.13 -0.04 2.02 2.11 3ilpA1 GLN 230 HG2 -0.01 0.01 -0.03 -0.04 2.40 2.33 3ilpA1 GLN 230 HG3 0.00 0.10 0.03 -0.04 2.39 2.48 3ilpA1 GLN 230 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 3ilpA1 GLN 230 HE22 0.00 0.01 0.01 -0.04 7.69 7.66 3ilpA1 GLY 231 H -0.03 -0.00 -0.28 -0.55 8.43 7.57 3ilpA1 GLY 231 HA2 -0.06 0.10 0.63 -0.51 4.01 4.17 3ilpA1 GLY 231 HA3 -0.06 -0.04 0.29 -0.51 4.01 3.69 3ilpA1 THR 232 H -0.01 0.41 -0.23 -0.55 8.28 7.90 3ilpA1 THR 232 HA 0.09 0.11 0.48 -0.75 4.39 4.32 3ilpA1 THR 232 HB -0.06 0.03 0.19 -0.04 4.32 4.44 3ilpA1 THR 232 HG23 -0.02 0.01 -0.12 -0.04 1.22 1.05 3ilpA1 HIS 233 H 0.09 0.59 0.38 -0.55 8.41 8.92 3ilpA1 HIS 233 HA -0.07 0.16 0.97 -0.75 4.63 4.94 3ilpA1 HIS 233 HB2 -0.06 0.11 0.03 -0.04 3.26 3.30 3ilpA1 HIS 233 HB3 -0.06 -0.15 0.21 -0.04 3.20 3.16 3ilpA1 HIS 233 HD2 -0.06 0.04 0.06 -0.04 6.97 6.96 3ilpA1 HIS 233 HE1 -0.04 -0.05 -0.02 -0.04 7.75 7.60 3ilpA1 ARG 234 H 0.04 0.19 0.15 -0.55 8.46 8.29 3ilpA1 ARG 234 HA -0.16 0.06 0.71 -0.75 4.34 4.19 3ilpA1 ARG 234 HB2 -0.14 -0.02 0.14 -0.04 1.90 1.84 3ilpA1 ARG 234 HB3 -0.10 -0.01 0.16 -0.04 1.80 1.81 3ilpA1 ARG 234 HG2 -0.28 0.13 0.03 -0.04 1.67 1.51 3ilpA1 ARG 234 HG3 -0.25 -0.06 0.01 -0.04 1.67 1.32 3ilpA1 ARG 234 HD2 -0.26 -0.04 -0.02 -0.04 3.22 2.86 3ilpA1 ARG 234 HD3 -0.13 -0.05 0.03 -0.04 3.22 3.02 3ilpA1 GLY 235 H -0.21 0.67 0.42 -0.55 8.43 8.78 3ilpA1 GLY 235 HA2 -0.22 0.08 0.64 -0.51 4.01 4.00 3ilpA1 GLY 235 HA3 -0.15 -0.05 0.45 -0.51 4.01 3.76 3ilpA1 ASP 236 H -0.05 0.05 0.15 -0.55 8.40 8.00 3ilpA1 ASP 236 HA -0.04 0.14 0.69 -0.75 4.63 4.66 3ilpA1 ASP 236 HB2 0.03 -0.05 0.04 -0.04 2.71 2.70 3ilpA1 ASP 236 HB3 0.07 0.11 0.03 -0.04 2.70 2.87 3ilpA1 PHE 237 H 0.19 0.09 0.17 -0.55 8.34 8.24 3ilpA1 PHE 237 HA 0.11 0.20 0.75 -0.75 4.62 4.92 3ilpA1 PHE 237 HB2 -0.30 -0.05 0.16 -0.04 3.15 2.92 3ilpA1 PHE 237 HB3 -0.57 0.01 -0.02 -0.04 3.06 2.44 3ilpA1 PHE 237 HD2 -0.16 -0.03 0.02 -0.04 7.28 7.07 3ilpA1 PHE 237 HE2 0.01 0.06 -0.02 -0.04 7.38 7.40 3ilpA1 PHE 237 HZ -0.10 -0.02 0.00 -0.04 7.32 7.16 3ilpA1 LEU 238 H 0.46 0.78 0.43 -0.55 8.37 9.49 3ilpA1 LEU 238 HA 0.31 0.18 0.86 -0.75 4.35 4.94 3ilpA1 LEU 238 HB2 0.25 -0.08 0.03 -0.04 1.64 1.80 3ilpA1 LEU 238 HB3 0.10 0.03 0.00 -0.04 1.64 1.74 3ilpA1 LEU 238 HG 0.22 0.22 -0.12 -0.04 1.64 1.92 3ilpA1 LEU 238 HD13 0.04 -0.03 -0.06 -0.04 0.93 0.83 3ilpA1 LEU 238 HD23 0.11 0.01 -0.26 -0.04 0.89 0.72 3ilpA1 PRO 239 HA -0.41 0.12 0.59 -0.51 4.44 4.24 3ilpA1 PRO 239 HB2 -0.20 0.12 -0.03 -0.04 2.28 2.12 3ilpA1 PRO 239 HB3 -0.45 0.02 0.09 -0.04 2.02 1.64 3ilpA1 PRO 239 HG2 -0.00 -0.01 0.08 -0.04 2.03 2.06 3ilpA1 PRO 239 HG3 0.01 0.03 0.07 -0.04 2.03 2.11 3ilpA1 PRO 239 HD2 0.10 0.05 0.21 -0.04 3.68 4.01 3ilpA1 PRO 239 HD3 0.23 0.18 0.22 -0.04 3.65 4.24 3ilpA1 ASN 240 H -0.18 0.56 0.34 -0.55 8.53 8.70 3ilpA1 ASN 240 HA -0.03 0.17 0.81 -0.75 4.76 4.95 3ilpA1 ASN 240 HB2 -0.06 0.04 -0.08 -0.04 2.88 2.74 3ilpA1 ASN 240 HB3 -0.01 -0.12 0.04 -0.04 2.79 2.66 3ilpA1 ASN 240 HD21 0.23 -0.02 -0.15 -0.04 7.03 7.05 3ilpA1 ASN 240 HD22 0.05 -0.04 -0.30 -0.04 7.74 7.41 3ilpA1 ALA 241 H -0.03 0.15 0.09 -0.55 8.40 8.08 3ilpA1 ALA 241 HA -0.04 0.18 0.42 -0.75 4.34 4.14 3ilpA1 ALA 241 HB3 -0.02 0.02 0.09 -0.04 1.41 1.45 3ilpA1 ASP 242 H -0.05 0.02 -0.44 -0.55 8.40 7.38 3ilpA1 ASP 242 HA -0.04 0.24 0.79 -0.75 4.63 4.85 3ilpA1 ASP 242 HB2 -0.02 0.07 0.11 -0.04 2.71 2.82 3ilpA1 ASP 242 HB3 -0.02 -0.03 -0.04 -0.04 2.70 2.57 3ilpA1 GLU 243 H -0.10 0.22 -0.34 -0.55 8.60 7.83 3ilpA1 GLU 243 HA -0.17 0.07 0.29 -0.75 4.29 3.73 3ilpA1 GLU 243 HB2 -0.11 0.11 -0.17 -0.04 2.09 1.87 3ilpA1 GLU 243 HB3 -0.16 0.01 0.16 -0.04 1.99 1.96 3ilpA1 GLU 243 HG2 -0.03 0.02 0.08 -0.04 2.34 2.37 3ilpA1 GLU 243 HG3 -0.06 -0.03 -0.08 -0.04 2.34 2.13 3ilpA1 THR 244 H -0.17 -0.01 -0.23 -0.55 8.28 7.32 3ilpA1 THR 244 HA 0.05 0.28 0.41 -0.75 4.39 4.37 3ilpA1 THR 244 HB 0.02 -0.03 -0.33 -0.04 4.32 3.94 3ilpA1 THR 244 HG23 0.03 0.08 -0.30 -0.04 1.22 0.99 3ilpA1 TRP 245 H -0.18 0.55 0.17 -0.55 7.97 7.97 3ilpA1 TRP 245 HA -0.08 0.16 0.92 -0.75 4.62 4.87 3ilpA1 TRP 245 HB2 -1.19 0.15 0.03 -0.04 3.23 2.18 3ilpA1 TRP 245 HB3 -0.35 0.03 -0.02 -0.04 3.23 2.84 3ilpA1 TRP 245 HD1 -0.09 0.08 -0.19 -0.04 7.22 6.98 3ilpA1 TRP 245 HE1 -0.01 -0.05 -0.06 -0.04 10.20 10.03 3ilpA1 TRP 245 HE3 0.14 0.09 -0.27 -0.04 7.59 7.51 3ilpA1 TRP 245 HZ2 -0.03 -0.03 -0.03 -0.04 7.44 7.32 3ilpA1 TRP 245 HZ3 0.08 0.08 -0.36 -0.04 7.13 6.90 3ilpA1 TRP 245 HH2 -0.05 -0.00 -0.06 -0.04 7.19 7.04 3ilpA1 TYR 246 H 0.47 0.69 0.42 -0.55 8.29 9.33 3ilpA1 TYR 246 HA 0.18 0.27 1.03 -0.75 4.56 5.30 3ilpA1 TYR 246 HB2 0.12 -0.08 -0.02 -0.04 3.06 3.04 3ilpA1 TYR 246 HB3 0.14 0.08 0.06 -0.04 2.98 3.23 3ilpA1 TYR 246 HD2 0.15 -0.02 -0.24 -0.04 7.15 7.00 3ilpA1 TYR 246 HE2 0.16 -0.03 -0.14 -0.04 6.85 6.81 3ilpA1 LEU 247 H -0.40 0.68 0.37 -0.55 8.37 8.48 3ilpA1 LEU 247 HA -0.05 0.18 0.67 -0.75 4.35 4.40 3ilpA1 LEU 247 HB2 -0.18 0.05 -0.17 -0.04 1.64 1.30 3ilpA1 LEU 247 HB3 -0.05 -0.03 -0.05 -0.04 1.64 1.47 3ilpA1 LEU 247 HG -0.32 -0.00 -0.28 -0.04 1.64 0.99 3ilpA1 LEU 247 HD13 -0.68 0.02 -0.19 -0.04 0.93 0.04 3ilpA1 LEU 247 HD23 -0.46 -0.01 -0.15 -0.04 0.89 0.23 3ilpA1 GLN 248 H -0.15 0.21 0.20 -0.55 8.47 8.18 3ilpA1 GLN 248 HA -0.36 0.34 0.96 -0.75 4.36 4.54 3ilpA1 GLN 248 HB2 -0.38 0.06 0.01 -0.04 2.15 1.80 3ilpA1 GLN 248 HB3 -0.31 -0.06 0.01 -0.04 2.02 1.61 3ilpA1 GLN 248 HG2 0.03 -0.03 0.04 -0.04 2.40 2.40 3ilpA1 GLN 248 HG3 -0.12 -0.00 -0.12 -0.04 2.39 2.11 3ilpA1 GLN 248 HE21 0.00 0.00 -0.10 -0.04 6.97 6.83 3ilpA1 GLN 248 HE22 -0.07 -0.00 -0.11 -0.04 7.69 7.47 3ilpA1 ALA 249 H -0.23 0.62 0.31 -0.55 8.40 8.56 3ilpA1 ALA 249 HA -0.12 0.32 0.89 -0.75 4.34 4.67 3ilpA1 ALA 249 HB3 -0.15 -0.02 -0.09 -0.04 1.41 1.11 3ilpA1 THR 250 H -0.02 0.59 0.31 -0.55 8.28 8.62 3ilpA1 THR 250 HA 0.05 0.36 1.15 -0.75 4.39 5.20 3ilpA1 THR 250 HB -0.10 -0.01 0.04 -0.04 4.32 4.21 3ilpA1 THR 250 HG23 -0.10 -0.01 -0.15 -0.04 1.22 0.93 3ilpA1 LEU 251 H -0.36 0.56 0.28 -0.55 8.37 8.30 3ilpA1 LEU 251 HA -0.21 0.22 0.63 -0.75 4.35 4.23 3ilpA1 LEU 251 HB2 -0.69 0.01 -0.16 -0.04 1.64 0.76 3ilpA1 LEU 251 HB3 -1.41 -0.04 0.02 -0.04 1.64 0.18 3ilpA1 LEU 251 HG -0.40 0.09 -0.43 -0.04 1.64 0.85 3ilpA1 LEU 251 HD13 -0.13 0.00 -0.13 -0.04 0.93 0.63 3ilpA1 LEU 251 HD23 -0.41 -0.02 -0.11 -0.04 0.89 0.31 3ilpA1 ASP 252 H -0.15 0.21 0.11 -0.55 8.40 8.03 3ilpA1 ASP 252 HA -0.15 0.17 0.81 -0.75 4.63 4.71 3ilpA1 ASP 252 HB2 -0.07 -0.00 0.08 -0.04 2.71 2.68 3ilpA1 ASP 252 HB3 -0.07 0.01 0.13 -0.04 2.70 2.74 3ilpA1 VAL 253 H -0.13 0.64 0.42 -0.55 8.24 8.62 3ilpA1 VAL 253 HA -0.13 0.13 0.88 -0.75 4.13 4.26 3ilpA1 VAL 253 HB -0.20 0.01 -0.08 -0.04 2.12 1.81 3ilpA1 VAL 253 HG13 -0.35 0.02 -0.33 -0.04 0.97 0.27 3ilpA1 VAL 253 HG23 -0.31 0.03 -0.12 -0.04 0.95 0.51 3ilpA1 GLU 254 H -0.20 0.15 0.15 -0.55 8.60 8.15 3ilpA1 GLU 254 HA -0.75 0.18 0.79 -0.75 4.29 3.76 3ilpA1 GLU 254 HB2 -0.17 -0.04 0.19 -0.04 2.09 2.02 3ilpA1 GLU 254 HB3 -0.22 -0.02 0.09 -0.04 1.99 1.80 3ilpA1 GLU 254 HG2 -0.65 0.08 0.05 -0.04 2.34 1.78 3ilpA1 GLU 254 HG3 -0.20 -0.01 0.07 -0.04 2.34 2.15 3ilpA1 ALA 255 H -0.21 0.74 0.35 -0.55 8.40 8.73 3ilpA1 ALA 255 HA -0.06 0.02 0.25 -0.75 4.34 3.80 3ilpA1 ALA 255 HB3 -0.04 0.01 0.08 -0.04 1.41 1.42 3ilpA1 GLY 256 H -0.09 0.01 -0.49 -0.55 8.43 7.32 3ilpA1 GLY 256 HA2 -0.01 0.09 0.46 -0.51 4.01 4.03 3ilpA1 GLY 256 HA3 -0.03 0.00 0.27 -0.51 4.01 3.74 3ilpA1 GLU 257 H -0.07 0.53 -0.06 -0.55 8.60 8.45 3ilpA1 GLU 257 HA -0.01 0.15 0.19 -0.75 4.29 3.87 3ilpA1 GLU 257 HB2 -0.04 0.05 0.15 -0.04 2.09 2.21 3ilpA1 GLU 257 HB3 -0.04 -0.04 0.05 -0.04 1.99 1.91 3ilpA1 GLU 257 HG2 -0.11 0.13 0.18 -0.04 2.34 2.49 3ilpA1 GLU 257 HG3 -0.11 0.05 -0.05 -0.04 2.34 2.18 3ilpA1 GLU 258 H 0.01 0.26 -0.32 -0.55 8.60 8.01 3ilpA1 GLU 258 HA -0.09 0.04 0.27 -0.75 4.29 3.76 3ilpA1 GLU 258 HB2 0.20 0.06 0.01 -0.04 2.09 2.31 3ilpA1 GLU 258 HB3 0.49 -0.04 -0.07 -0.04 1.99 2.32 3ilpA1 GLU 258 HG2 -0.14 -0.01 -0.08 -0.04 2.34 2.06 3ilpA1 GLU 258 HG3 -0.20 -0.03 -0.12 -0.04 2.34 1.94 3ilpA1 ALA 259 H 0.10 0.15 -0.18 -0.55 8.40 7.92 3ilpA1 ALA 259 HA 0.18 -0.02 0.39 -0.75 4.34 4.13 3ilpA1 ALA 259 HB3 0.08 0.02 0.06 -0.04 1.41 1.52 3ilpA1 GLY 260 H 0.18 0.11 0.20 -0.55 8.43 8.37 3ilpA1 GLY 260 HA2 0.16 -0.03 0.34 -0.51 4.01 3.96 3ilpA1 GLY 260 HA3 0.12 0.14 0.63 -0.51 4.01 4.39 3ilpA1 LEU 261 H 0.22 0.34 -0.15 -0.55 8.37 8.23 3ilpA1 LEU 261 HA 0.21 0.33 0.91 -0.75 4.35 5.04 3ilpA1 LEU 261 HB2 0.18 0.05 0.14 -0.04 1.64 1.96 3ilpA1 LEU 261 HB3 0.34 -0.04 0.04 -0.04 1.64 1.94 3ilpA1 LEU 261 HG 0.06 0.08 -0.11 -0.04 1.64 1.62 3ilpA1 LEU 261 HD13 -0.23 -0.03 -0.05 -0.04 0.93 0.58 3ilpA1 LEU 261 HD23 0.08 -0.00 -0.11 -0.04 0.89 0.81 3ilpA1 ALA 262 H 0.27 0.62 0.48 -0.55 8.40 9.22 3ilpA1 ALA 262 HA 0.03 0.14 0.96 -0.75 4.34 4.72 3ilpA1 ALA 262 HB3 -0.25 -0.00 -0.09 -0.04 1.41 1.02 3ilpA1 CYS 263 H -0.36 0.58 0.30 -0.55 8.50 8.48 3ilpA1 CYS 263 HA -0.75 0.23 0.99 -0.75 4.58 4.29 3ilpA1 CYS 263 HB2 -1.80 -0.02 -0.05 -0.04 2.97 1.06 3ilpA1 CYS 263 HB3 -0.58 -0.06 0.09 -0.04 2.97 2.38 3ilpA1 ARG 264 H -0.21 0.69 0.27 -0.55 8.46 8.65 3ilpA1 ARG 264 HA -0.07 0.39 1.14 -0.75 4.34 5.04 3ilpA1 ARG 264 HB2 0.03 -0.03 -0.07 -0.04 1.90 1.79 3ilpA1 ARG 264 HB3 0.33 -0.03 0.05 -0.04 1.80 2.11 3ilpA1 ARG 264 HG2 0.16 -0.06 -0.32 -0.04 1.67 1.41 3ilpA1 ARG 264 HG3 0.02 0.12 -0.08 -0.04 1.67 1.68 3ilpA1 ARG 264 HD2 0.03 0.01 -0.12 -0.04 3.22 3.10 3ilpA1 ARG 264 HD3 0.04 -0.03 -0.13 -0.04 3.22 3.07 3ilpA1 VAL 265 H -0.00 0.74 0.30 -0.55 8.24 8.73 3ilpA1 VAL 265 HA 0.10 0.36 1.08 -0.75 4.13 4.92 3ilpA1 VAL 265 HB -0.04 -0.07 0.12 -0.04 2.12 2.09 3ilpA1 VAL 265 HG13 -0.09 -0.01 -0.18 -0.04 0.97 0.65 3ilpA1 VAL 265 HG23 -0.15 -0.01 -0.24 -0.04 0.95 0.50 3ilpA1 LYS 266 H 0.28 0.66 0.33 -0.55 8.42 9.13 3ilpA1 LYS 266 HA -0.01 0.14 0.93 -0.75 4.32 4.63 3ilpA1 LYS 266 HB2 -0.05 -0.03 0.04 -0.04 1.87 1.79 3ilpA1 LYS 266 HB3 -0.15 -0.01 -0.03 -0.04 1.79 1.56 3ilpA1 LYS 266 HG2 -0.29 0.02 -0.11 -0.04 1.46 1.04 3ilpA1 LYS 266 HG3 -0.38 -0.00 -0.20 -0.04 1.46 0.84 3ilpA1 LYS 266 HD2 -1.17 -0.01 -0.08 -0.04 1.69 0.39 3ilpA1 LYS 266 HD3 -0.51 0.01 -0.08 -0.04 1.68 1.05 3ilpA1 LYS 266 HE2 -1.82 0.00 -0.12 -0.04 2.99 1.01 3ilpA1 LYS 266 HE3 -1.14 0.00 -0.08 -0.04 2.99 1.74 3ilpA1 HIS 267 H 0.04 0.27 0.11 -0.55 8.41 8.29 3ilpA1 HIS 267 HA -0.02 0.21 0.65 -0.75 4.63 4.71 3ilpA1 HIS 267 HB2 -0.09 0.11 -0.18 -0.04 3.26 3.06 3ilpA1 HIS 267 HB3 0.00 -0.04 -0.05 -0.04 3.20 3.07 3ilpA1 HIS 267 HD2 -0.08 0.13 0.13 -0.04 6.97 7.11 3ilpA1 HIS 267 HE1 0.21 0.28 -0.27 -0.04 7.75 7.93 3ilpA1 SER 268 H -0.66 0.34 0.11 -0.55 8.46 7.71 3ilpA1 SER 268 HA -0.12 0.01 0.33 -0.75 4.49 3.96 3ilpA1 SER 268 HB2 -0.11 0.04 0.06 -0.04 3.95 3.90 3ilpA1 SER 268 HB3 -0.21 0.01 0.11 -0.04 3.93 3.80 3ilpA1 SER 269 H 0.18 0.10 -0.40 -0.55 8.46 7.79 3ilpA1 SER 269 HA 0.11 0.14 0.41 -0.75 4.49 4.39 3ilpA1 SER 269 HB2 0.20 -0.00 -0.18 -0.04 3.95 3.93 3ilpA1 SER 269 HB3 0.39 0.12 -0.10 -0.04 3.93 4.29 3ilpA1 LEU 270 H 0.09 0.44 -0.30 -0.55 8.37 8.06 3ilpA1 LEU 270 HA 0.07 0.19 0.45 -0.75 4.35 4.30 3ilpA1 LEU 270 HB2 0.04 -0.04 0.05 -0.04 1.64 1.65 3ilpA1 LEU 270 HB3 0.04 0.22 0.12 -0.04 1.64 1.98 3ilpA1 LEU 270 HG 0.15 -0.11 -0.06 -0.04 1.64 1.58 3ilpA1 LEU 270 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.91 3ilpA1 LEU 270 HD23 0.07 0.05 -0.05 -0.04 0.89 0.92 3ilpA1 GLY 271 H 0.03 0.25 -0.46 -0.55 8.43 7.70 3ilpA1 GLY 271 HA2 0.00 0.05 0.26 -0.51 4.01 3.81 3ilpA1 GLY 271 HA3 0.01 0.07 0.33 -0.51 4.01 3.91 3ilpA1 GLY 272 H -0.02 0.05 -0.32 -0.55 8.43 7.60 3ilpA1 GLY 272 HA2 -0.05 -0.05 0.21 -0.51 4.01 3.61 3ilpA1 GLY 272 HA3 -0.03 0.10 0.48 -0.51 4.01 4.04 3ilpA1 GLN 273 H -0.00 0.46 -0.36 -0.55 8.47 8.02 3ilpA1 GLN 273 HA -0.01 0.10 0.88 -0.75 4.36 4.57 3ilpA1 GLN 273 HB2 0.01 0.13 0.04 -0.04 2.15 2.28 3ilpA1 GLN 273 HB3 0.01 -0.01 0.14 -0.04 2.02 2.12 3ilpA1 GLN 273 HG2 -0.00 0.01 -0.03 -0.04 2.40 2.34 3ilpA1 GLN 273 HG3 0.01 -0.04 -0.00 -0.04 2.39 2.32 3ilpA1 GLN 273 HE21 0.01 -0.04 0.01 -0.04 6.97 6.91 3ilpA1 GLN 273 HE22 0.01 -0.02 0.01 -0.04 7.69 7.64 3ilpA1 ASP 274 H -0.04 0.11 -0.01 -0.55 8.40 7.91 3ilpA1 ASP 274 HA -0.02 0.04 0.42 -0.75 4.63 4.32 3ilpA1 ASP 274 HB2 -0.04 -0.05 -0.04 -0.04 2.71 2.53 3ilpA1 ASP 274 HB3 -0.03 0.12 -0.04 -0.04 2.70 2.71 3ilpA1 ILE 275 H 0.00 0.36 0.34 -0.55 8.25 8.40 3ilpA1 ILE 275 HA 0.01 0.13 0.81 -0.75 4.18 4.39 3ilpA1 ILE 275 HB -0.01 -0.07 0.18 -0.04 1.89 1.95 3ilpA1 ILE 275 HG12 0.03 0.03 0.06 -0.04 1.49 1.57 3ilpA1 ILE 275 HG13 0.03 0.05 0.05 -0.04 1.21 1.30 3ilpA1 ILE 275 HG23 -0.00 -0.02 -0.15 -0.04 0.93 0.71 3ilpA1 ILE 275 HD13 0.04 -0.01 -0.05 -0.04 0.88 0.82 3ilpA1 ILE 276 H -0.00 0.26 0.12 -0.55 8.25 8.07 3ilpA1 ILE 276 HA -0.15 0.37 0.92 -0.75 4.18 4.56 3ilpA1 ILE 276 HB -0.02 -0.03 0.07 -0.04 1.89 1.86 3ilpA1 ILE 276 HG12 -0.04 0.00 -0.13 -0.04 1.49 1.27 3ilpA1 ILE 276 HG13 -0.02 -0.01 -0.69 -0.04 1.21 0.45 3ilpA1 ILE 276 HG23 -0.46 -0.02 -0.23 -0.04 0.93 0.19 3ilpA1 ILE 276 HD13 0.04 -0.01 -0.11 -0.04 0.88 0.76 3ilpA1 LEU 277 H -0.22 0.56 0.24 -0.55 8.37 8.40 3ilpA1 LEU 277 HA -0.00 0.17 0.91 -0.75 4.35 4.67 3ilpA1 LEU 277 HB2 -0.08 -0.07 0.04 -0.04 1.64 1.49 3ilpA1 LEU 277 HB3 0.07 0.04 0.00 -0.04 1.64 1.71 3ilpA1 LEU 277 HG -0.04 -0.03 -0.19 -0.04 1.64 1.34 3ilpA1 LEU 277 HD13 0.07 0.01 -0.24 -0.04 0.93 0.73 3ilpA1 LEU 277 HD23 0.07 0.05 -0.04 -0.04 0.89 0.93 3ilpA1 TYR 278 H 0.24 0.20 0.15 -0.55 8.29 8.32 3ilpA1 TYR 278 HA 0.19 0.20 1.04 -0.75 4.56 5.23 3ilpA1 TYR 278 HB2 0.07 0.00 0.11 -0.04 3.06 3.20 3ilpA1 TYR 278 HB3 0.11 -0.01 -0.01 -0.04 2.98 3.03 3ilpA1 TYR 278 HD2 0.08 0.02 -0.07 -0.04 7.15 7.14 3ilpA1 TYR 278 HE2 0.05 0.03 -0.09 -0.04 6.85 6.80 3ilpA1 TRP 279 H 0.51 0.63 0.17 -0.55 7.97 8.73 3ilpA1 TRP 279 HA 0.19 0.09 0.30 -0.75 4.62 4.45 3ilpA1 TRP 279 HB2 0.32 -0.02 -0.03 -0.04 3.23 3.46 3ilpA1 TRP 279 HB3 0.16 0.12 0.11 -0.04 3.23 3.57 3ilpA1 TRP 279 HD1 0.04 -0.00 -0.13 -0.04 7.22 7.09 3ilpA1 TRP 279 HE1 0.01 -0.02 -0.07 -0.04 10.20 10.08 3ilpA1 TRP 279 HE3 0.27 -0.02 -0.13 -0.04 7.59 7.67 3ilpA1 TRP 279 HZ2 0.04 -0.01 -0.11 -0.04 7.44 7.32 3ilpA1 TRP 279 HZ3 0.19 -0.04 -0.38 -0.04 7.13 6.86 3ilpA1 TRP 279 HH2 0.10 -0.08 -0.29 -0.04 7.19 6.87