============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TYR 12 0.840 5.869 -0.410 2.918 -99.200 -91.000 PHE 18 1.000 10.490 -1.943 -21.032 -99.200 -91.000 TYR 38 0.840 4.310 5.844 7.507 -99.200 -91.000 PHE 41 1.000 6.180 18.229 7.745 -99.200 -91.000 PHE 66 1.000 -0.195 7.288 9.882 -99.200 -91.000 TRP 76 1.040 -14.772 18.694 7.304 -99.200 -91.000 TRP6 76 1.020 -12.613 18.480 8.201 -99.200 -91.000 PHE 87 1.000 -11.153 5.651 13.100 -99.200 -91.000 PHE 90 1.000 -1.867 12.625 9.725 -99.200 -91.000 TYR 100 0.840 -6.053 22.668 2.650 -99.200 -91.000 PHE 113 1.000 3.079 21.070 4.610 -99.200 -91.000 TYR 133 0.840 18.806 2.118 -12.016 -99.200 -91.000 HIS 140 0.900 7.649 14.863 -19.339 -99.200 -91.000 TYR 148 0.840 -11.157 3.195 -4.279 -99.200 -91.000 PHE 149 1.000 -7.682 7.540 -5.562 -99.200 -91.000 TYR 182 0.840 1.117 -11.273 -12.485 -99.200 -91.000 PHE 196 1.000 -7.678 -11.496 -2.509 -99.200 -91.000 PHE 203 1.000 -9.781 -7.928 -0.470 -99.200 -91.000 PHE 215 1.000 -5.624 -3.904 -20.307 -99.200 -91.000 HIS 225 0.900 -11.106 2.603 6.391 -99.200 -91.000 PHE 231 1.000 -4.583 -9.718 7.233 -99.200 -91.000 HIS 238 0.900 -2.197 -15.190 21.414 -99.200 -91.000 PHE 239 1.000 2.635 -13.372 20.697 -99.200 -91.000 TYR 243 0.840 5.421 -9.345 28.952 -99.200 -91.000 HIS 276 0.900 5.020 -24.494 7.836 -99.200 -91.000 PHE 285 1.000 7.433 -6.117 25.699 -99.200 -91.000 TYR 286 0.840 5.760 -2.730 31.492 -99.200 -91.000 PHE 291 1.000 6.715 -11.022 23.909 -99.200 -91.000 PHE 300 1.000 -0.303 -14.256 10.541 -99.200 -91.000 PHE 308 1.000 -5.286 -14.357 7.357 -99.200 -91.000 PHE 351 1.000 -14.783 -17.347 -4.559 -99.200 -91.000 PHE 352 1.000 -11.680 -17.175 -8.347 -99.200 -91.000 TYR 369 0.840 7.405 -6.001 -14.325 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iucA1 GLY 28 HA2 -0.04 -0.03 0.14 -0.51 4.01 3.57 3iucA1 GLY 28 HA3 -0.02 -0.06 0.20 -0.51 4.01 3.62 3iucA1 THR 29 H 0.01 0.11 0.09 -0.55 8.28 7.94 3iucA1 THR 29 HA 0.02 0.21 0.81 -0.75 4.39 4.67 3iucA1 THR 29 HB 0.03 -0.04 0.11 -0.04 4.32 4.38 3iucA1 THR 29 HG23 0.05 0.02 -0.09 -0.04 1.22 1.16 3iucA1 VAL 30 H 0.02 0.45 0.09 -0.55 8.24 8.25 3iucA1 VAL 30 HA 0.06 0.16 0.53 -0.75 4.13 4.12 3iucA1 VAL 30 HB 0.01 0.18 0.05 -0.04 2.12 2.32 3iucA1 VAL 30 HG13 0.04 -0.02 -0.34 -0.04 0.97 0.61 3iucA1 VAL 30 HG23 0.01 -0.00 -0.15 -0.04 0.95 0.76 3iucA1 VAL 31 H 0.04 0.39 0.34 -0.55 8.24 8.47 3iucA1 VAL 31 HA 0.02 0.22 0.92 -0.75 4.13 4.54 3iucA1 VAL 31 HB 0.01 0.00 0.09 -0.04 2.12 2.18 3iucA1 VAL 31 HG13 0.04 0.03 -0.02 -0.04 0.97 0.97 3iucA1 VAL 31 HG23 0.02 0.00 -0.07 -0.04 0.95 0.86 3iucA1 GLY 32 H 0.00 0.66 0.32 -0.55 8.43 8.87 3iucA1 GLY 32 HA2 -0.00 0.25 0.86 -0.51 4.01 4.60 3iucA1 GLY 32 HA3 -0.01 -0.07 0.07 -0.51 4.01 3.49 3iucA1 ILE 33 H -0.01 0.81 0.32 -0.55 8.25 8.83 3iucA1 ILE 33 HA 0.00 0.35 1.19 -0.75 4.18 4.97 3iucA1 ILE 33 HB -0.00 -0.02 0.02 -0.04 1.89 1.85 3iucA1 ILE 33 HG12 0.00 0.02 -0.17 -0.04 1.49 1.30 3iucA1 ILE 33 HG13 0.00 -0.08 -0.57 -0.04 1.21 0.52 3iucA1 ILE 33 HG23 0.01 -0.03 -0.33 -0.04 0.93 0.54 3iucA1 ILE 33 HD13 0.01 0.01 -0.19 -0.04 0.88 0.67 3iucA1 ASP 34 H 0.01 0.62 0.29 -0.55 8.40 8.77 3iucA1 ASP 34 HA -0.01 0.07 0.70 -0.75 4.63 4.63 3iucA1 ASP 34 HB2 0.01 -0.07 -0.12 -0.04 2.71 2.49 3iucA1 ASP 34 HB3 0.02 0.04 0.24 -0.04 2.70 2.95 3iucA1 LEU 35 H -0.02 0.31 -0.01 -0.55 8.37 8.10 3iucA1 LEU 35 HA 0.02 0.09 0.72 -0.75 4.35 4.43 3iucA1 LEU 35 HB2 0.01 0.02 -0.07 -0.04 1.64 1.56 3iucA1 LEU 35 HB3 -0.00 0.10 0.18 -0.04 1.64 1.87 3iucA1 LEU 35 HG 0.02 -0.03 -0.08 -0.04 1.64 1.51 3iucA1 LEU 35 HD13 0.02 0.00 -0.07 -0.04 0.93 0.83 3iucA1 LEU 35 HD23 0.02 0.01 -0.05 -0.04 0.89 0.83 3iucA1 GLY 36 H 0.04 0.32 0.12 -0.55 8.43 8.36 3iucA1 GLY 36 HA2 0.01 0.05 0.44 -0.51 4.01 4.00 3iucA1 GLY 36 HA3 0.06 0.06 0.35 -0.51 4.01 3.97 3iucA1 THR 37 H 0.04 0.05 0.16 -0.55 8.28 7.98 3iucA1 THR 37 HA 0.04 0.09 0.39 -0.75 4.39 4.16 3iucA1 THR 37 HB 0.05 -0.21 0.17 -0.04 4.32 4.29 3iucA1 THR 37 HG23 0.05 0.03 -0.08 -0.04 1.22 1.17 3iucA1 THR 38 H 0.06 -0.10 0.07 -0.55 8.28 7.75 3iucA1 THR 38 HA 0.00 0.26 0.86 -0.75 4.39 4.77 3iucA1 THR 38 HB -0.13 0.11 0.03 -0.04 4.32 4.29 3iucA1 THR 38 HG23 0.04 -0.00 -0.11 -0.04 1.22 1.10 3iucA1 TYR 39 H 0.14 -0.06 0.03 -0.55 8.29 7.84 3iucA1 TYR 39 HA 0.07 0.23 0.86 -0.75 4.56 4.96 3iucA1 TYR 39 HB2 0.04 -0.14 0.01 -0.04 3.06 2.92 3iucA1 TYR 39 HB3 0.03 0.14 -0.06 -0.04 2.98 3.04 3iucA1 TYR 39 HD2 0.03 -0.09 -0.30 -0.04 7.15 6.75 3iucA1 TYR 39 HE2 -0.00 0.01 -0.09 -0.04 6.85 6.72 3iucA1 SER 40 H 0.17 0.90 0.35 -0.55 8.46 9.33 3iucA1 SER 40 HA 0.07 0.16 0.97 -0.75 4.49 4.94 3iucA1 SER 40 HB2 0.05 0.04 0.01 -0.04 3.95 4.01 3iucA1 SER 40 HB3 0.04 0.08 0.13 -0.04 3.93 4.13 3iucA1 CYS 41 H 0.03 0.51 0.36 -0.55 8.50 8.85 3iucA1 CYS 41 HA 0.01 0.23 0.94 -0.75 4.58 5.01 3iucA1 CYS 41 HB2 0.02 -0.02 -0.18 -0.04 2.97 2.75 3iucA1 CYS 41 HB3 0.02 -0.19 0.11 -0.04 2.97 2.87 3iucA1 VAL 42 H -0.02 0.36 0.28 -0.55 8.24 8.31 3iucA1 VAL 42 HA -0.01 0.32 1.28 -0.75 4.13 4.96 3iucA1 VAL 42 HB -0.00 -0.10 -0.06 -0.04 2.12 1.91 3iucA1 VAL 42 HG13 -0.03 0.01 -0.00 -0.04 0.97 0.91 3iucA1 VAL 42 HG23 -0.00 0.03 -0.09 -0.04 0.95 0.84 3iucA1 GLY 43 H -0.02 0.63 0.44 -0.55 8.43 8.94 3iucA1 GLY 43 HA2 -0.08 0.24 1.09 -0.51 4.01 4.75 3iucA1 GLY 43 HA3 -0.05 -0.06 0.27 -0.51 4.01 3.66 3iucA1 VAL 44 H -0.05 0.61 0.39 -0.55 8.24 8.64 3iucA1 VAL 44 HA 0.04 0.16 0.78 -0.75 4.13 4.36 3iucA1 VAL 44 HB 0.04 -0.04 -0.22 -0.04 2.12 1.86 3iucA1 VAL 44 HG13 0.09 0.00 -0.18 -0.04 0.97 0.85 3iucA1 VAL 44 HG23 0.07 0.05 -0.07 -0.04 0.95 0.96 3iucA1 PHE 45 H 0.15 0.33 0.11 -0.55 8.34 8.37 3iucA1 PHE 45 HA -0.06 0.29 0.88 -0.75 4.62 4.98 3iucA1 PHE 45 HB2 -0.07 0.12 -0.03 -0.04 3.15 3.13 3iucA1 PHE 45 HB3 -0.03 0.04 0.18 -0.04 3.06 3.20 3iucA1 PHE 45 HD2 -0.08 -0.02 -0.26 -0.04 7.28 6.88 3iucA1 PHE 45 HE2 -0.03 -0.03 -0.16 -0.04 7.38 7.11 3iucA1 PHE 45 HZ -0.01 0.07 -0.21 -0.04 7.32 7.13 3iucA1 LYS 46 H -0.25 0.56 0.10 -0.55 8.42 8.28 3iucA1 LYS 46 HA -0.00 0.10 0.77 -0.75 4.32 4.44 3iucA1 ASN 47 H -0.03 0.17 0.10 -0.55 8.53 8.22 3iucA1 ASN 47 HA -0.04 0.02 0.35 -0.75 4.76 4.34 3iucA1 GLY 48 H -0.12 0.09 -0.11 -0.55 8.43 7.73 3iucA1 GLY 48 HA2 -0.02 0.00 0.25 -0.51 4.01 3.73 3iucA1 GLY 48 HA3 -0.08 0.07 0.17 -0.51 4.01 3.66 3iucA1 ARG 49 H -0.66 0.27 -0.43 -0.55 8.46 7.08 3iucA1 ARG 49 HA -0.48 0.12 0.70 -0.75 4.34 3.92 3iucA1 ARG 49 HB2 -0.14 -0.05 0.10 -0.04 1.90 1.77 3iucA1 ARG 49 HB3 -0.15 0.06 -0.20 -0.04 1.80 1.48 3iucA1 ARG 49 HG2 -0.17 0.17 -0.11 -0.04 1.67 1.51 3iucA1 ARG 49 HG3 -0.19 -0.03 -0.40 -0.04 1.67 1.01 3iucA1 ARG 49 HD2 -0.06 0.02 -0.06 -0.04 3.22 3.08 3iucA1 ARG 49 HD3 -0.06 -0.03 -0.05 -0.04 3.22 3.04 3iucA1 VAL 50 H -0.21 0.15 0.14 -0.55 8.24 7.77 3iucA1 VAL 50 HA -0.18 0.23 0.63 -0.75 4.13 4.06 3iucA1 VAL 50 HB -0.82 -0.03 0.11 -0.04 2.12 1.34 3iucA1 VAL 50 HG13 -0.48 -0.04 -0.23 -0.04 0.97 0.18 3iucA1 VAL 50 HG23 -0.27 0.02 -0.14 -0.04 0.95 0.52 3iucA1 GLU 51 H -0.12 0.81 0.38 -0.55 8.60 9.13 3iucA1 GLU 51 HA -0.09 0.11 0.78 -0.75 4.29 4.33 3iucA1 GLU 51 HB2 -0.04 0.01 0.16 -0.04 2.09 2.17 3iucA1 GLU 51 HB3 -0.16 0.01 -0.05 -0.04 1.99 1.75 3iucA1 GLU 51 HG2 -0.07 0.05 -0.25 -0.04 2.34 2.03 3iucA1 GLU 51 HG3 0.08 0.02 -0.04 -0.04 2.34 2.36 3iucA1 ILE 52 H -0.08 0.17 0.06 -0.55 8.25 7.85 3iucA1 ILE 52 HA -0.08 0.12 0.79 -0.75 4.18 4.25 3iucA1 ILE 52 HB -0.04 -0.02 0.13 -0.04 1.89 1.92 3iucA1 ILE 52 HG12 0.02 0.02 -0.06 -0.04 1.49 1.42 3iucA1 ILE 52 HG13 0.05 -0.07 -0.04 -0.04 1.21 1.11 3iucA1 ILE 52 HG23 -0.03 -0.01 -0.11 -0.04 0.93 0.73 3iucA1 ILE 52 HD13 0.02 -0.01 -0.19 -0.04 0.88 0.66 3iucA1 ILE 53 H -0.13 0.64 0.35 -0.55 8.25 8.56 3iucA1 ILE 53 HA -0.36 0.05 0.42 -0.75 4.18 3.53 3iucA1 ILE 53 HB -0.13 -0.05 -0.00 -0.04 1.89 1.67 3iucA1 ILE 53 HG12 -0.83 0.01 -0.12 -0.04 1.49 0.51 3iucA1 ILE 53 HG13 -0.24 0.01 -0.05 -0.04 1.21 0.88 3iucA1 ILE 53 HG23 -0.25 0.08 -0.13 -0.04 0.93 0.60 3iucA1 ILE 53 HD13 -0.01 0.00 -0.09 -0.04 0.88 0.75 3iucA1 ALA 54 H -0.15 0.13 0.14 -0.55 8.40 7.97 3iucA1 ALA 54 HA -0.05 0.08 0.28 -0.75 4.34 3.90 3iucA1 ALA 54 HB3 -0.04 -0.02 -0.08 -0.04 1.41 1.23 3iucA1 ASN 55 H -0.02 0.56 0.24 -0.55 8.53 8.76 3iucA1 ASN 55 HA -0.01 0.23 0.64 -0.75 4.76 4.86 3iucA1 ASN 55 HB2 0.00 -0.08 0.19 -0.04 2.88 2.95 3iucA1 ASN 55 HB3 -0.00 0.13 0.11 -0.04 2.79 2.98 3iucA1 ASN 55 HD21 0.01 -0.02 0.08 -0.04 7.03 7.06 3iucA1 ASN 55 HD22 0.02 0.01 0.02 -0.04 7.74 7.75 3iucA1 ASP 56 H 0.00 0.18 0.16 -0.55 8.40 8.19 3iucA1 ASP 56 HA 0.01 0.19 0.28 -0.75 4.63 4.36 3iucA1 ASP 56 HB2 0.01 0.05 0.16 -0.04 2.71 2.89 3iucA1 ASP 56 HB3 0.01 0.06 0.12 -0.04 2.70 2.85 3iucA1 GLN 57 H -0.00 -0.07 -0.55 -0.55 8.47 7.30 3iucA1 GLN 57 HA -0.00 0.27 0.86 -0.75 4.36 4.73 3iucA1 GLN 57 HB2 -0.00 -0.10 0.05 -0.04 2.15 2.06 3iucA1 GLN 57 HB3 -0.01 0.03 0.14 -0.04 2.02 2.14 3iucA1 GLN 57 HG2 -0.00 0.14 -0.10 -0.04 2.40 2.40 3iucA1 GLN 57 HG3 -0.01 -0.07 -0.03 -0.04 2.39 2.25 3iucA1 GLN 57 HE21 -0.01 0.03 -0.04 -0.04 6.97 6.91 3iucA1 GLN 57 HE22 -0.01 -0.07 0.00 -0.04 7.69 7.57 3iucA1 GLY 58 H -0.00 0.60 -0.09 -0.55 8.43 8.38 3iucA1 GLY 58 HA2 -0.01 0.08 0.25 -0.51 4.01 3.82 3iucA1 GLY 58 HA3 -0.01 0.14 0.58 -0.51 4.01 4.21 3iucA1 ASN 59 H -0.01 -0.00 -0.00 -0.55 8.53 7.96 3iucA1 ASN 59 HA -0.03 0.26 1.17 -0.75 4.76 5.41 3iucA1 ASN 59 HB2 -0.01 -0.03 0.11 -0.04 2.88 2.92 3iucA1 ASN 59 HB3 -0.03 -0.02 0.11 -0.04 2.79 2.81 3iucA1 ASN 59 HD21 -0.01 0.06 -0.06 -0.04 7.03 6.99 3iucA1 ASN 59 HD22 -0.00 -0.09 -0.02 -0.04 7.74 7.59 3iucA1 ARG 60 H -0.04 0.15 0.18 -0.55 8.46 8.20 3iucA1 ARG 60 HA -0.05 0.22 0.37 -0.75 4.34 4.13 3iucA1 ARG 60 HB2 -0.05 -0.06 0.06 -0.04 1.90 1.81 3iucA1 ARG 60 HB3 -0.04 -0.00 -0.03 -0.04 1.80 1.68 3iucA1 ARG 60 HG2 -0.05 0.12 -0.10 -0.04 1.67 1.59 3iucA1 ARG 60 HG3 -0.04 -0.02 -0.03 -0.04 1.67 1.54 3iucA1 ARG 60 HD2 -0.03 0.06 0.01 -0.04 3.22 3.22 3iucA1 ARG 60 HD3 -0.04 -0.05 0.02 -0.04 3.22 3.11 3iucA1 ILE 61 H -0.06 0.06 -0.02 -0.55 8.25 7.67 3iucA1 ILE 61 HA -0.00 0.30 0.88 -0.75 4.18 4.61 3iucA1 ILE 61 HB -0.05 -0.02 0.03 -0.04 1.89 1.81 3iucA1 ILE 61 HG12 -0.22 -0.04 0.02 -0.04 1.49 1.20 3iucA1 ILE 61 HG13 -0.33 0.01 -0.21 -0.04 1.21 0.64 3iucA1 ILE 61 HG23 -0.07 -0.01 -0.17 -0.04 0.93 0.64 3iucA1 ILE 61 HD13 -0.70 -0.02 -0.05 -0.04 0.88 0.06 3iucA1 THR 62 H 0.11 0.79 0.35 -0.55 8.28 8.98 3iucA1 THR 62 HA 0.10 0.14 0.94 -0.75 4.39 4.82 3iucA1 THR 62 HB 0.06 0.02 0.05 -0.04 4.32 4.41 3iucA1 THR 62 HG23 0.04 0.01 -0.11 -0.04 1.22 1.13 3iucA1 PRO 63 HA -0.11 0.19 0.58 -0.51 4.44 4.59 3iucA1 PRO 63 HB2 -0.04 -0.05 -0.14 -0.04 2.28 2.00 3iucA1 PRO 63 HB3 -0.29 0.10 0.01 -0.04 2.02 1.80 3iucA1 PRO 63 HG2 -0.06 0.01 -0.12 -0.04 2.03 1.82 3iucA1 PRO 63 HG3 0.06 0.09 0.02 -0.04 2.03 2.16 3iucA1 PRO 63 HD2 0.05 -0.10 0.27 -0.04 3.68 3.86 3iucA1 PRO 63 HD3 0.16 0.25 0.22 -0.04 3.65 4.24 3iucA1 SER 64 H 0.11 0.65 0.11 -0.55 8.46 8.78 3iucA1 SER 64 HA 0.07 0.13 0.50 -0.75 4.49 4.43 3iucA1 SER 64 HB2 0.03 0.05 -0.11 -0.04 3.95 3.88 3iucA1 SER 64 HB3 0.02 -0.02 0.02 -0.04 3.93 3.91 3iucA1 TYR 65 H 0.19 0.39 -0.25 -0.55 8.29 8.07 3iucA1 TYR 65 HA 0.03 0.33 0.94 -0.75 4.56 5.11 3iucA1 TYR 65 HB2 -0.04 -0.07 -0.10 -0.04 3.06 2.80 3iucA1 TYR 65 HB3 -0.01 0.06 -0.24 -0.04 2.98 2.75 3iucA1 TYR 65 HD2 -0.03 -0.07 -0.34 -0.04 7.15 6.67 3iucA1 TYR 65 HE2 -0.30 0.01 -0.06 -0.04 6.85 6.46 3iucA1 VAL 66 H -0.01 0.77 0.29 -0.55 8.24 8.74 3iucA1 VAL 66 HA -0.11 0.25 0.89 -0.75 4.13 4.41 3iucA1 VAL 66 HB -0.17 -0.06 0.05 -0.04 2.12 1.90 3iucA1 VAL 66 HG13 -0.50 0.03 -0.12 -0.04 0.97 0.34 3iucA1 VAL 66 HG23 -0.11 -0.02 -0.23 -0.04 0.95 0.55 3iucA1 ALA 67 H -0.20 0.55 0.29 -0.55 8.40 8.49 3iucA1 ALA 67 HA -0.03 0.34 1.20 -0.75 4.34 5.09 3iucA1 ALA 67 HB3 -0.00 -0.00 -0.01 -0.04 1.41 1.35 3iucA1 PHE 68 H 0.20 0.75 0.29 -0.55 8.34 9.02 3iucA1 PHE 68 HA 0.01 0.15 0.94 -0.75 4.62 4.96 3iucA1 PHE 68 HB2 0.04 0.02 0.21 -0.04 3.15 3.38 3iucA1 PHE 68 HB3 0.05 0.07 0.05 -0.04 3.06 3.19 3iucA1 PHE 68 HD2 0.02 0.12 -0.07 -0.04 7.28 7.30 3iucA1 PHE 68 HE2 -0.13 -0.02 -0.16 -0.04 7.38 7.02 3iucA1 PHE 68 HZ -0.79 -0.05 -0.17 -0.04 7.32 6.27 3iucA1 THR 69 H 0.05 0.73 0.18 -0.55 8.28 8.70 3iucA1 THR 69 HA 0.07 0.18 0.66 -0.75 4.39 4.55 3iucA1 THR 69 HB 0.04 -0.04 0.07 -0.04 4.32 4.34 3iucA1 THR 69 HG23 0.01 0.05 -0.09 -0.04 1.22 1.15 3iucA1 PRO 70 HA 0.06 0.05 0.44 -0.51 4.44 4.48 3iucA1 PRO 70 HB2 0.03 0.00 0.07 -0.04 2.28 2.34 3iucA1 PRO 70 HB3 0.04 0.01 0.09 -0.04 2.02 2.12 3iucA1 PRO 70 HG2 0.04 0.06 0.10 -0.04 2.03 2.18 3iucA1 PRO 70 HG3 0.05 0.06 0.10 -0.04 2.03 2.20 3iucA1 PRO 70 HD2 0.04 0.06 0.21 -0.04 3.68 3.95 3iucA1 PRO 70 HD3 0.06 0.23 0.21 -0.04 3.65 4.11 3iucA1 GLU 71 H 0.04 0.10 -0.23 -0.55 8.60 7.97 3iucA1 GLU 71 HA 0.03 0.09 0.30 -0.75 4.29 3.96 3iucA1 GLU 71 HB2 0.02 -0.03 0.06 -0.04 2.09 2.11 3iucA1 GLU 71 HB3 0.02 -0.02 0.03 -0.04 1.99 1.98 3iucA1 GLU 71 HG2 0.02 -0.01 0.03 -0.04 2.34 2.34 3iucA1 GLU 71 HG3 0.02 0.05 0.14 -0.04 2.34 2.51 3iucA1 GLY 72 H 0.06 0.45 -0.88 -0.55 8.43 7.52 3iucA1 GLY 72 HA2 0.09 0.33 0.30 -0.51 4.01 4.21 3iucA1 GLY 72 HA3 0.05 0.02 0.42 -0.51 4.01 3.99 3iucA1 GLU 73 H 0.05 -0.01 -0.26 -0.55 8.60 7.83 3iucA1 GLU 73 HA 0.02 0.15 0.62 -0.75 4.29 4.32 3iucA1 GLU 73 HB2 0.02 0.03 -0.13 -0.04 2.09 1.96 3iucA1 GLU 73 HB3 0.01 -0.09 -0.05 -0.04 1.99 1.81 3iucA1 GLU 73 HG2 -0.01 0.05 -0.11 -0.04 2.34 2.23 3iucA1 GLU 73 HG3 0.00 0.04 -0.05 -0.04 2.34 2.30 3iucA1 ARG 74 H -0.02 0.20 0.15 -0.55 8.46 8.23 3iucA1 ARG 74 HA -0.24 0.30 0.97 -0.75 4.34 4.61 3iucA1 ARG 74 HB2 -0.02 0.04 0.02 -0.04 1.90 1.90 3iucA1 ARG 74 HB3 -0.07 -0.03 0.15 -0.04 1.80 1.81 3iucA1 ARG 74 HG2 -0.30 -0.02 -0.22 -0.04 1.67 1.09 3iucA1 ARG 74 HG3 -0.70 0.05 -0.04 -0.04 1.67 0.94 3iucA1 ARG 74 HD2 -0.12 -0.03 -0.09 -0.04 3.22 2.94 3iucA1 ARG 74 HD3 0.04 0.02 -0.05 -0.04 3.22 3.19 3iucA1 LEU 75 H -0.23 0.70 0.28 -0.55 8.37 8.57 3iucA1 LEU 75 HA -0.08 0.14 0.71 -0.75 4.35 4.37 3iucA1 LEU 75 HB2 -0.09 0.03 0.01 -0.04 1.64 1.54 3iucA1 LEU 75 HB3 -0.06 -0.13 -0.30 -0.04 1.64 1.11 3iucA1 LEU 75 HG -0.03 -0.04 -0.26 -0.04 1.64 1.27 3iucA1 LEU 75 HD13 -0.03 -0.00 -0.23 -0.04 0.93 0.62 3iucA1 LEU 75 HD23 -0.02 0.03 -0.20 -0.04 0.89 0.65 3iucA1 ILE 76 H -0.06 0.21 0.20 -0.55 8.25 8.05 3iucA1 ILE 76 HA -0.06 0.32 1.07 -0.75 4.18 4.75 3iucA1 ILE 76 HB -0.04 -0.05 0.09 -0.04 1.89 1.86 3iucA1 ILE 76 HG12 -0.12 0.05 -0.23 -0.04 1.49 1.15 3iucA1 ILE 76 HG13 -0.09 -0.07 -0.32 -0.04 1.21 0.69 3iucA1 ILE 76 HG23 -0.03 0.05 0.06 -0.04 0.93 0.96 3iucA1 ILE 76 HD13 -0.05 0.08 -0.03 -0.04 0.88 0.84 3iucA1 GLY 77 H 0.02 0.64 0.28 -0.55 8.43 8.83 3iucA1 GLY 77 HA2 0.03 0.32 0.42 -0.51 4.01 4.28 3iucA1 GLY 77 HA3 0.01 0.04 0.52 -0.51 4.01 4.06 3iucA1 ASP 78 H -0.00 0.19 0.24 -0.55 8.40 8.28 3iucA1 ASP 78 HA -0.07 0.04 0.49 -0.75 4.63 4.33 3iucA1 ASP 78 HB2 -0.01 0.00 0.16 -0.04 2.71 2.82 3iucA1 ASP 78 HB3 -0.02 0.07 0.00 -0.04 2.70 2.71 3iucA1 ALA 79 H -0.03 0.20 -0.19 -0.55 8.40 7.83 3iucA1 ALA 79 HA -0.03 0.09 0.36 -0.75 4.34 4.01 3iucA1 ALA 79 HB3 -0.02 0.03 -0.02 -0.04 1.41 1.36 3iucA1 ALA 80 H -0.03 0.13 -0.69 -0.55 8.40 7.26 3iucA1 ALA 80 HA -0.01 0.06 0.24 -0.75 4.34 3.88 3iucA1 ALA 80 HB3 0.03 0.06 -0.37 -0.04 1.41 1.09 3iucA1 LYS 81 H -0.12 0.42 -0.27 -0.55 8.42 7.90 3iucA1 LYS 81 HA -0.26 0.07 0.23 -0.75 4.32 3.61 3iucA1 LYS 81 HB2 -0.56 -0.02 -0.02 -0.04 1.87 1.23 3iucA1 LYS 81 HB3 -0.26 0.06 0.05 -0.04 1.79 1.60 3iucA1 LYS 81 HG2 -0.36 0.00 -0.09 -0.04 1.46 0.97 3iucA1 LYS 81 HG3 -1.17 -0.01 -0.03 -0.04 1.46 0.21 3iucA1 LYS 81 HD2 -0.60 -0.06 -0.05 -0.04 1.69 0.94 3iucA1 LYS 81 HD3 -0.25 0.02 -0.05 -0.04 1.68 1.36 3iucA1 LYS 81 HE2 -0.13 0.01 -0.05 -0.04 2.99 2.77 3iucA1 LYS 81 HE3 -0.26 0.02 -0.06 -0.04 2.99 2.66 3iucA1 ASN 82 H -0.08 0.64 -0.07 -0.55 8.53 8.48 3iucA1 ASN 82 HA -0.06 0.03 0.48 -0.75 4.76 4.47 3iucA1 ASN 82 HB2 -0.03 0.08 0.02 -0.04 2.88 2.90 3iucA1 ASN 82 HB3 -0.03 -0.03 0.12 -0.04 2.79 2.81 3iucA1 ASN 82 HD21 -0.03 -0.07 -0.06 -0.04 7.03 6.82 3iucA1 ASN 82 HD22 -0.03 -0.01 -0.11 -0.04 7.74 7.55 3iucA1 GLN 83 H -0.02 0.32 -0.83 -0.55 8.47 7.39 3iucA1 GLN 83 HA 0.01 0.05 0.59 -0.75 4.36 4.26 3iucA1 GLN 83 HB2 -0.01 0.03 -0.16 -0.04 2.15 1.97 3iucA1 GLN 83 HB3 0.01 0.18 -0.01 -0.04 2.02 2.16 3iucA1 GLN 83 HG2 0.02 -0.05 0.01 -0.04 2.40 2.33 3iucA1 GLN 83 HG3 0.01 -0.03 -0.07 -0.04 2.39 2.26 3iucA1 GLN 83 HE21 0.05 -0.00 -0.13 -0.04 6.97 6.85 3iucA1 GLN 83 HE22 0.03 0.20 -0.13 -0.04 7.69 7.76 3iucA1 LEU 84 H -0.00 0.27 -0.30 -0.55 8.37 7.79 3iucA1 LEU 84 HA 0.10 0.17 0.20 -0.75 4.35 4.06 3iucA1 LEU 84 HB2 0.04 0.03 0.05 -0.04 1.64 1.72 3iucA1 LEU 84 HB3 -0.01 0.02 0.07 -0.04 1.64 1.69 3iucA1 LEU 84 HG 0.16 0.06 -0.05 -0.04 1.64 1.77 3iucA1 LEU 84 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.82 3iucA1 LEU 84 HD23 0.04 -0.01 -0.50 -0.04 0.89 0.39 3iucA1 THR 85 H 0.02 0.11 -0.13 -0.55 8.28 7.73 3iucA1 THR 85 HA 0.04 0.14 0.46 -0.75 4.39 4.28 3iucA1 THR 85 HB 0.01 0.00 0.05 -0.04 4.32 4.34 3iucA1 THR 85 HG23 0.01 0.02 -0.03 -0.04 1.22 1.18 3iucA1 SER 86 H 0.03 0.07 -0.28 -0.55 8.46 7.73 3iucA1 SER 86 HA 0.03 0.07 0.33 -0.75 4.49 4.17 3iucA1 SER 86 HB2 0.02 -0.01 0.09 -0.04 3.95 4.01 3iucA1 SER 86 HB3 0.02 -0.05 0.04 -0.04 3.93 3.90 3iucA1 ASN 87 H 0.07 0.16 -0.88 -0.55 8.53 7.33 3iucA1 ASN 87 HA 0.07 0.08 0.70 -0.75 4.76 4.86 3iucA1 ASN 87 HB2 0.06 -0.04 -0.23 -0.04 2.88 2.63 3iucA1 ASN 87 HB3 0.08 0.18 0.07 -0.04 2.79 3.08 3iucA1 ASN 87 HD21 0.10 0.46 0.01 -0.04 7.03 7.55 3iucA1 ASN 87 HD22 0.06 -0.06 -0.12 -0.04 7.74 7.59 3iucA1 PRO 88 HA 0.17 0.15 0.34 -0.51 4.44 4.59 3iucA1 PRO 88 HB2 0.11 0.07 0.05 -0.04 2.28 2.47 3iucA1 PRO 88 HB3 0.11 0.02 0.16 -0.04 2.02 2.26 3iucA1 PRO 88 HG2 0.07 -0.02 0.09 -0.04 2.03 2.14 3iucA1 PRO 88 HG3 0.07 0.05 0.10 -0.04 2.03 2.20 3iucA1 PRO 88 HD2 0.07 0.05 -0.01 -0.04 3.68 3.75 3iucA1 PRO 88 HD3 0.07 0.29 -0.20 -0.04 3.65 3.76 3iucA1 GLU 89 H 0.11 0.05 -0.18 -0.55 8.60 8.03 3iucA1 GLU 89 HA 0.16 0.33 0.25 -0.75 4.29 4.28 3iucA1 GLU 89 HB2 0.09 -0.05 0.07 -0.04 2.09 2.16 3iucA1 GLU 89 HB3 0.10 -0.02 0.14 -0.04 1.99 2.17 3iucA1 GLU 89 HG2 0.08 0.16 0.09 -0.04 2.34 2.62 3iucA1 GLU 89 HG3 0.08 -0.08 0.07 -0.04 2.34 2.38 3iucA1 ASN 90 H 0.14 0.21 -0.25 -0.55 8.53 8.09 3iucA1 ASN 90 HA 0.15 0.17 0.91 -0.75 4.76 5.24 3iucA1 ASN 90 HB2 0.15 0.11 0.14 -0.04 2.88 3.24 3iucA1 ASN 90 HB3 0.23 0.02 0.28 -0.04 2.79 3.28 3iucA1 ASN 90 HD21 0.07 -0.04 -0.01 -0.04 7.03 7.00 3iucA1 ASN 90 HD22 0.10 0.06 0.01 -0.04 7.74 7.86 3iucA1 THR 91 H 0.20 0.39 -0.15 -0.55 8.28 8.17 3iucA1 THR 91 HA 0.13 0.07 0.93 -0.75 4.39 4.76 3iucA1 THR 91 HB 0.26 0.06 0.10 -0.04 4.32 4.71 3iucA1 THR 91 HG23 0.29 -0.06 -0.26 -0.04 1.22 1.15 3iucA1 VAL 92 H 0.01 0.98 0.30 -0.55 8.24 8.98 3iucA1 VAL 92 HA -0.69 0.18 0.87 -0.75 4.13 3.73 3iucA1 VAL 92 HB -0.19 -0.01 0.08 -0.04 2.12 1.96 3iucA1 VAL 92 HG13 -0.77 -0.03 -0.14 -0.04 0.97 -0.00 3iucA1 VAL 92 HG23 -0.35 0.02 -0.21 -0.04 0.95 0.37 3iucA1 PHE 93 H -0.43 0.32 0.20 -0.55 8.34 7.88 3iucA1 PHE 93 HA -0.38 0.21 0.68 -0.75 4.62 4.38 3iucA1 PHE 93 HB2 -0.92 -0.07 0.12 -0.04 3.15 2.24 3iucA1 PHE 93 HB3 -1.34 0.06 -0.18 -0.04 3.06 1.56 3iucA1 PHE 93 HD2 -0.02 -0.01 -0.25 -0.04 7.28 6.96 3iucA1 PHE 93 HE2 0.12 0.06 -0.03 -0.04 7.38 7.49 3iucA1 PHE 93 HZ 0.07 0.08 0.04 -0.04 7.32 7.47 3iucA1 ASP 94 H 0.01 0.32 0.22 -0.55 8.40 8.40 3iucA1 ASP 94 HA 0.07 0.02 0.38 -0.75 4.63 4.35 3iucA1 ASP 94 HB2 -0.03 0.20 -0.33 -0.04 2.71 2.51 3iucA1 ASP 94 HB3 0.05 -0.04 0.21 -0.04 2.70 2.89 3iucA1 ALA 95 H -0.02 0.18 -0.27 -0.55 8.40 7.74 3iucA1 ALA 95 HA 0.01 0.14 0.34 -0.75 4.34 4.08 3iucA1 ALA 95 HB3 -0.03 0.03 -0.01 -0.04 1.41 1.36 3iucA1 LYS 96 H 0.04 0.11 -0.28 -0.55 8.42 7.73 3iucA1 LYS 96 HA 0.11 0.06 0.25 -0.75 4.32 3.99 3iucA1 LYS 96 HB2 0.07 0.08 -0.05 -0.04 1.87 1.93 3iucA1 LYS 96 HB3 0.08 -0.06 -0.08 -0.04 1.79 1.69 3iucA1 LYS 96 HG2 0.25 0.01 -0.09 -0.04 1.46 1.59 3iucA1 LYS 96 HG3 0.22 0.05 0.02 -0.04 1.46 1.71 3iucA1 LYS 96 HD2 0.02 0.23 -0.16 -0.04 1.69 1.74 3iucA1 LYS 96 HD3 0.03 -0.19 -0.12 -0.04 1.68 1.37 3iucA1 LYS 96 HE2 -0.16 -0.08 -0.01 -0.04 2.99 2.70 3iucA1 LYS 96 HE3 -0.25 0.05 0.04 -0.04 2.99 2.79 3iucA1 ARG 97 H 0.06 0.30 -0.45 -0.55 8.46 7.82 3iucA1 ARG 97 HA 0.08 0.04 0.48 -0.75 4.34 4.18 3iucA1 ARG 97 HB2 0.04 0.29 0.10 -0.04 1.90 2.30 3iucA1 ARG 97 HB3 0.04 -0.00 0.00 -0.04 1.80 1.80 3iucA1 ARG 97 HG2 0.01 -0.03 0.01 -0.04 1.67 1.62 3iucA1 ARG 97 HG3 0.05 -0.13 0.03 -0.04 1.67 1.58 3iucA1 ARG 97 HD2 0.08 0.08 0.01 -0.04 3.22 3.34 3iucA1 ARG 97 HD3 0.05 0.02 -0.00 -0.04 3.22 3.24 3iucA1 LEU 98 H 0.03 0.42 -0.21 -0.55 8.37 8.06 3iucA1 LEU 98 HA -0.02 0.12 0.69 -0.75 4.35 4.39 3iucA1 LEU 98 HB2 0.01 0.03 0.06 -0.04 1.64 1.70 3iucA1 LEU 98 HB3 -0.00 -0.03 0.05 -0.04 1.64 1.62 3iucA1 LEU 98 HG 0.02 0.00 -0.10 -0.04 1.64 1.53 3iucA1 LEU 98 HD13 0.08 -0.00 -0.08 -0.04 0.93 0.89 3iucA1 LEU 98 HD23 -0.04 0.01 -0.10 -0.04 0.89 0.72 3iucA1 ILE 99 H 0.00 0.20 -0.18 -0.55 8.25 7.71 3iucA1 ILE 99 HA -0.05 -0.11 0.07 -0.75 4.18 3.33 3iucA1 ILE 99 HB 0.02 0.02 -0.10 -0.04 1.89 1.79 3iucA1 ILE 99 HG12 -0.04 0.03 -0.14 -0.04 1.49 1.30 3iucA1 ILE 99 HG13 -0.02 -0.16 -0.14 -0.04 1.21 0.84 3iucA1 ILE 99 HG23 0.03 0.06 0.01 -0.04 0.93 0.99 3iucA1 ILE 99 HD13 0.04 0.04 -0.22 -0.04 0.88 0.69 3iucA1 GLY 100 H -0.07 0.09 0.23 -0.55 8.43 8.14 3iucA1 GLY 100 HA2 -0.06 0.01 0.28 -0.51 4.01 3.73 3iucA1 GLY 100 HA3 -0.13 0.00 0.06 -0.51 4.01 3.43 3iucA1 ARG 101 H -0.06 0.45 -0.03 -0.55 8.46 8.27 3iucA1 ARG 101 HA -0.05 0.03 0.78 -0.75 4.34 4.35 3iucA1 ARG 101 HB2 -0.04 0.12 0.02 -0.04 1.90 1.97 3iucA1 ARG 101 HB3 -0.04 -0.07 0.10 -0.04 1.80 1.75 3iucA1 ARG 101 HG2 -0.09 -0.10 -0.10 -0.04 1.67 1.34 3iucA1 ARG 101 HG3 -0.11 0.20 -0.42 -0.04 1.67 1.30 3iucA1 ARG 101 HD2 -0.04 0.13 0.03 -0.04 3.22 3.30 3iucA1 ARG 101 HD3 -0.04 -0.18 -0.01 -0.04 3.22 2.95 3iucA1 THR 102 H 0.01 0.04 0.20 -0.55 8.28 7.98 3iucA1 THR 102 HA 0.09 0.29 0.87 -0.75 4.39 4.89 3iucA1 THR 102 HB 0.10 0.10 0.24 -0.04 4.32 4.71 3iucA1 THR 102 HG23 0.03 0.02 0.08 -0.04 1.22 1.31 3iucA1 TRP 103 H 0.31 0.52 0.01 -0.55 7.97 8.25 3iucA1 TRP 103 HA 0.00 0.10 0.28 -0.75 4.62 4.25 3iucA1 TRP 103 HB2 0.02 -0.05 -0.27 -0.04 3.23 2.88 3iucA1 TRP 103 HB3 0.01 -0.03 -0.02 -0.04 3.23 3.15 3iucA1 TRP 103 HD1 -0.01 -0.00 -0.21 -0.04 7.22 6.96 3iucA1 TRP 103 HE1 -0.01 0.03 -0.07 -0.04 10.20 10.11 3iucA1 TRP 103 HE3 0.03 -0.02 -0.38 -0.04 7.59 7.18 3iucA1 TRP 103 HZ2 -0.02 0.04 -0.02 -0.04 7.44 7.40 3iucA1 TRP 103 HZ3 0.03 0.04 -0.50 -0.04 7.13 6.66 3iucA1 TRP 103 HH2 -0.01 0.26 -0.08 -0.04 7.19 7.33 3iucA1 ASN 104 H 0.17 0.06 -0.22 -0.55 8.53 7.99 3iucA1 ASN 104 HA 0.03 0.13 0.18 -0.75 4.76 4.35 3iucA1 ASN 104 HB2 0.07 -0.03 0.00 -0.04 2.88 2.88 3iucA1 ASN 104 HB3 0.04 0.03 0.03 -0.04 2.79 2.85 3iucA1 ASN 104 HD21 0.10 0.02 0.00 -0.04 7.03 7.10 3iucA1 ASN 104 HD22 0.08 0.01 0.02 -0.04 7.74 7.81 3iucA1 ASP 105 H -0.02 0.23 -0.50 -0.55 8.40 7.56 3iucA1 ASP 105 HA -0.03 0.07 0.47 -0.75 4.63 4.39 3iucA1 ASP 105 HB2 -0.03 0.04 0.17 -0.04 2.71 2.85 3iucA1 ASP 105 HB3 -0.07 -0.11 0.13 -0.04 2.70 2.60 3iucA1 PRO 106 HA -0.07 0.12 0.47 -0.51 4.44 4.45 3iucA1 PRO 106 HB2 -0.03 -0.00 0.04 -0.04 2.28 2.25 3iucA1 PRO 106 HB3 -0.03 0.06 0.13 -0.04 2.02 2.14 3iucA1 PRO 106 HG2 -0.02 0.02 0.13 -0.04 2.03 2.12 3iucA1 PRO 106 HG3 -0.02 0.09 0.14 -0.04 2.03 2.20 3iucA1 PRO 106 HD2 -0.02 0.01 0.28 -0.04 3.68 3.91 3iucA1 PRO 106 HD3 -0.02 0.27 0.30 -0.04 3.65 4.16 3iucA1 SER 107 H -0.04 0.10 -0.23 -0.55 8.46 7.75 3iucA1 SER 107 HA 0.01 0.06 0.40 -0.75 4.49 4.20 3iucA1 SER 107 HB2 0.00 -0.01 0.08 -0.04 3.95 3.99 3iucA1 SER 107 HB3 -0.02 -0.02 0.07 -0.04 3.93 3.92 3iucA1 VAL 108 H -0.10 0.17 -0.22 -0.55 8.24 7.54 3iucA1 VAL 108 HA -0.12 0.02 0.47 -0.75 4.13 3.74 3iucA1 VAL 108 HB -0.24 0.25 0.12 -0.04 2.12 2.21 3iucA1 VAL 108 HG13 -0.38 -0.02 -0.11 -0.04 0.97 0.43 3iucA1 VAL 108 HG23 -0.07 -0.01 -0.00 -0.04 0.95 0.82 3iucA1 GLN 109 H -0.22 0.44 -0.17 -0.55 8.47 7.98 3iucA1 GLN 109 HA -0.42 0.02 0.25 -0.75 4.36 3.46 3iucA1 GLN 109 HB2 -0.15 0.05 0.14 -0.04 2.15 2.14 3iucA1 GLN 109 HB3 -0.17 -0.04 -0.00 -0.04 2.02 1.76 3iucA1 GLN 109 HG2 -0.25 0.18 -0.12 -0.04 2.40 2.16 3iucA1 GLN 109 HG3 -0.14 -0.06 -0.04 -0.04 2.39 2.10 3iucA1 GLN 109 HE21 -2.19 -0.17 -0.09 -0.04 6.97 4.48 3iucA1 GLN 109 HE22 -0.79 0.99 0.09 -0.04 7.69 7.94 3iucA1 GLN 110 H -0.12 0.40 -0.22 -0.55 8.47 7.99 3iucA1 GLN 110 HA -0.20 0.08 0.62 -0.75 4.36 4.10 3iucA1 GLN 110 HB2 -0.02 0.06 0.13 -0.04 2.15 2.27 3iucA1 GLN 110 HB3 0.08 -0.03 -0.06 -0.04 2.02 1.97 3iucA1 GLN 110 HG2 -0.05 0.00 -0.01 -0.04 2.40 2.31 3iucA1 GLN 110 HG3 -0.01 -0.04 -0.00 -0.04 2.39 2.29 3iucA1 GLN 110 HE21 0.12 -0.01 -0.01 -0.04 6.97 7.03 3iucA1 GLN 110 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 3iucA1 ASP 111 H -0.05 0.55 -0.02 -0.55 8.40 8.33 3iucA1 ASP 111 HA 0.20 -0.03 0.24 -0.75 4.63 4.29 3iucA1 ASP 111 HB2 -0.03 0.07 0.19 -0.04 2.71 2.89 3iucA1 ASP 111 HB3 0.02 -0.04 -0.03 -0.04 2.70 2.60 3iucA1 ILE 112 H -0.22 0.59 -0.08 -0.55 8.25 8.00 3iucA1 ILE 112 HA -0.22 -0.03 0.41 -0.75 4.18 3.59 3iucA1 ILE 112 HB -0.34 0.22 0.06 -0.04 1.89 1.78 3iucA1 ILE 112 HG12 -0.58 -0.04 -0.05 -0.04 1.49 0.78 3iucA1 ILE 112 HG13 -0.16 0.01 0.05 -0.04 1.21 1.07 3iucA1 ILE 112 HG23 -0.20 -0.01 -0.10 -0.04 0.93 0.58 3iucA1 ILE 112 HD13 -0.15 -0.02 0.02 -0.04 0.88 0.69 3iucA1 LYS 113 H -0.50 0.39 -0.38 -0.55 8.42 7.38 3iucA1 LYS 113 HA -0.29 0.02 0.30 -0.75 4.32 3.59 3iucA1 LYS 113 HB2 -1.25 0.13 0.09 -0.04 1.87 0.80 3iucA1 LYS 113 HB3 -0.52 -0.08 0.10 -0.04 1.79 1.24 3iucA1 LYS 113 HG2 -0.23 -0.08 0.06 -0.04 1.46 1.17 3iucA1 LYS 113 HG3 -0.30 0.00 0.07 -0.04 1.46 1.20 3iucA1 LYS 113 HD2 -0.27 0.21 0.14 -0.04 1.69 1.74 3iucA1 LYS 113 HD3 -0.48 0.00 0.11 -0.04 1.68 1.27 3iucA1 LYS 113 HE2 -0.13 -0.03 0.03 -0.04 2.99 2.81 3iucA1 LYS 113 HE3 -0.12 -0.03 0.01 -0.04 2.99 2.81 3iucA1 PHE 114 H -0.37 0.74 -0.21 -0.55 8.34 7.95 3iucA1 PHE 114 HA -0.05 0.18 0.99 -0.75 4.62 4.99 3iucA1 PHE 114 HB2 -0.03 -0.00 0.01 -0.04 3.15 3.08 3iucA1 PHE 114 HB3 -0.01 -0.10 0.12 -0.04 3.06 3.02 3iucA1 PHE 114 HD2 -0.05 0.00 -0.08 -0.04 7.28 7.11 3iucA1 PHE 114 HE2 -0.11 -0.08 -0.11 -0.04 7.38 7.04 3iucA1 PHE 114 HZ -0.09 -0.06 -0.03 -0.04 7.32 7.09 3iucA1 LEU 115 H -0.20 0.35 -0.01 -0.55 8.37 7.96 3iucA1 LEU 115 HA -0.30 0.05 0.72 -0.75 4.35 4.06 3iucA1 LEU 115 HB2 -0.62 0.12 0.13 -0.04 1.64 1.22 3iucA1 LEU 115 HB3 -1.67 -0.08 0.07 -0.04 1.64 -0.08 3iucA1 LEU 115 HG -0.20 0.10 -0.13 -0.04 1.64 1.37 3iucA1 LEU 115 HD13 -0.19 -0.02 -0.11 -0.04 0.93 0.56 3iucA1 LEU 115 HD23 -0.32 -0.01 -0.06 -0.04 0.89 0.46 3iucA1 PRO 116 HA -0.03 0.12 0.46 -0.51 4.44 4.48 3iucA1 PRO 116 HB2 0.14 0.02 -0.00 -0.04 2.28 2.40 3iucA1 PRO 116 HB3 0.11 -0.03 0.08 -0.04 2.02 2.14 3iucA1 PRO 116 HG2 0.32 0.18 0.08 -0.04 2.03 2.57 3iucA1 PRO 116 HG3 0.43 -0.04 0.09 -0.04 2.03 2.46 3iucA1 PRO 116 HD2 -0.45 0.01 0.25 -0.04 3.68 3.45 3iucA1 PRO 116 HD3 0.14 0.20 0.25 -0.04 3.65 4.21 3iucA1 PHE 117 H -0.78 -0.00 -0.23 -0.55 8.34 6.78 3iucA1 PHE 117 HA 0.03 0.18 0.97 -0.75 4.62 5.04 3iucA1 PHE 117 HB2 0.02 0.03 0.10 -0.04 3.15 3.25 3iucA1 PHE 117 HB3 0.03 0.14 -0.01 -0.04 3.06 3.18 3iucA1 PHE 117 HD2 -0.09 0.21 -0.13 -0.04 7.28 7.23 3iucA1 PHE 117 HE2 -0.67 -0.07 0.01 -0.04 7.38 6.60 3iucA1 PHE 117 HZ -0.35 0.17 0.03 -0.04 7.32 7.13 3iucA1 LYS 118 H 0.19 0.25 0.25 -0.55 8.42 8.55 3iucA1 LYS 118 HA 0.06 0.10 0.43 -0.75 4.32 4.15 3iucA1 LYS 118 HB2 0.10 0.14 0.25 -0.04 1.87 2.31 3iucA1 LYS 118 HB3 0.08 -0.05 0.00 -0.04 1.79 1.78 3iucA1 LYS 118 HG2 0.05 0.01 0.01 -0.04 1.46 1.49 3iucA1 LYS 118 HG3 0.07 0.02 0.06 -0.04 1.46 1.57 3iucA1 LYS 118 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.67 3iucA1 LYS 118 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 3iucA1 LYS 118 HE2 0.05 0.04 0.04 -0.04 2.99 3.08 3iucA1 LYS 118 HE3 0.03 -0.05 -0.03 -0.04 2.99 2.91 3iucA1 VAL 119 H 0.08 0.27 0.26 -0.55 8.24 8.30 3iucA1 VAL 119 HA 0.21 0.29 1.00 -0.75 4.13 4.88 3iucA1 VAL 119 HB 0.09 -0.02 0.17 -0.04 2.12 2.32 3iucA1 VAL 119 HG13 0.25 -0.02 -0.10 -0.04 0.97 1.06 3iucA1 VAL 119 HG23 0.08 0.04 -0.11 -0.04 0.95 0.92 3iucA1 VAL 120 H 0.21 0.57 0.24 -0.55 8.24 8.72 3iucA1 VAL 120 HA 0.11 0.15 0.85 -0.75 4.13 4.48 3iucA1 VAL 120 HB -0.08 0.05 0.00 -0.04 2.12 2.06 3iucA1 VAL 120 HG13 0.03 -0.00 -0.18 -0.04 0.97 0.78 3iucA1 VAL 120 HG23 0.03 -0.00 -0.17 -0.04 0.95 0.77 3iucA1 GLU 121 H -0.70 0.14 0.15 -0.55 8.60 7.64 3iucA1 GLU 121 HA -0.49 0.26 0.68 -0.75 4.29 3.99 3iucA1 GLU 121 HB2 -3.32 0.05 0.04 -0.04 2.09 -1.18 3iucA1 GLU 121 HB3 -0.97 0.00 0.07 -0.04 1.99 1.05 3iucA1 GLU 121 HG2 -0.46 -0.11 -0.20 -0.04 2.34 1.52 3iucA1 GLU 121 HG3 -0.57 -0.00 -0.10 -0.04 2.34 1.62 3iucA1 LYS 122 H -0.03 0.55 0.24 -0.55 8.42 8.62 3iucA1 LYS 122 HA -0.21 0.06 0.62 -0.75 4.32 4.04 3iucA1 LYS 122 HB2 -0.30 0.09 -0.29 -0.04 1.87 1.33 3iucA1 LYS 122 HB3 -0.59 0.05 -0.06 -0.04 1.79 1.15 3iucA1 LYS 122 HG2 -0.37 -0.02 -0.11 -0.04 1.46 0.92 3iucA1 LYS 122 HG3 -0.32 0.02 -0.01 -0.04 1.46 1.10 3iucA1 LYS 122 HD2 -0.80 0.00 -0.12 -0.04 1.69 0.73 3iucA1 LYS 122 HD3 -2.05 -0.00 -0.14 -0.04 1.68 -0.55 3iucA1 LYS 122 HE2 -0.34 -0.01 -0.07 -0.04 2.99 2.52 3iucA1 LYS 122 HE3 -0.30 0.01 -0.05 -0.04 2.99 2.60 3iucA1 LYS 123 H -0.13 0.18 0.10 -0.55 8.42 8.02 3iucA1 LYS 123 HA -0.05 0.03 0.31 -0.75 4.32 3.87 3iucA1 LYS 123 HB2 0.04 0.12 -0.08 -0.04 1.87 1.90 3iucA1 LYS 123 HB3 0.01 0.02 0.17 -0.04 1.79 1.95 3iucA1 LYS 123 HG2 -0.05 0.02 0.04 -0.04 1.46 1.43 3iucA1 LYS 123 HG3 -0.11 -0.06 -0.04 -0.04 1.46 1.21 3iucA1 LYS 123 HD2 -0.03 0.01 -0.08 -0.04 1.69 1.55 3iucA1 LYS 123 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 3iucA1 LYS 123 HE2 -0.10 -0.01 -0.03 -0.04 2.99 2.81 3iucA1 LYS 123 HE3 -0.09 0.01 -0.04 -0.04 2.99 2.83 3iucA1 THR 124 H -0.08 0.03 -0.32 -0.55 8.28 7.36 3iucA1 THR 124 HA -0.04 -0.03 0.20 -0.75 4.39 3.76 3iucA1 THR 124 HB 0.09 -0.11 0.23 -0.04 4.32 4.49 3iucA1 THR 124 HG23 -0.02 0.01 -0.00 -0.04 1.22 1.16 3iucA1 LYS 125 H 0.13 0.37 -0.13 -0.55 8.42 8.24 3iucA1 LYS 125 HA 0.20 0.05 0.85 -0.75 4.32 4.67 3iucA1 LYS 125 HB2 0.32 0.10 0.01 -0.04 1.87 2.25 3iucA1 LYS 125 HB3 0.08 0.08 0.06 -0.04 1.79 1.96 3iucA1 LYS 125 HG2 0.07 0.04 0.06 -0.04 1.46 1.59 3iucA1 LYS 125 HG3 0.10 0.07 -0.28 -0.04 1.46 1.31 3iucA1 LYS 125 HD2 0.06 -0.04 -0.02 -0.04 1.69 1.66 3iucA1 LYS 125 HD3 0.15 0.01 -0.02 -0.04 1.68 1.78 3iucA1 LYS 125 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 3iucA1 LYS 125 HE3 0.03 -0.05 -0.00 -0.04 2.99 2.93 3iucA1 PRO 126 HA 0.58 0.14 0.64 -0.51 4.44 5.29 3iucA1 PRO 126 HB2 0.11 0.02 -0.03 -0.04 2.28 2.35 3iucA1 PRO 126 HB3 0.15 0.03 0.01 -0.04 2.02 2.18 3iucA1 PRO 126 HG2 0.02 -0.02 0.11 -0.04 2.03 2.10 3iucA1 PRO 126 HG3 0.03 0.05 -0.03 -0.04 2.03 2.04 3iucA1 PRO 126 HD2 0.07 0.22 0.29 -0.04 3.68 4.22 3iucA1 PRO 126 HD3 0.18 -0.01 -0.17 -0.04 3.65 3.60 3iucA1 TYR 127 H 0.36 0.65 0.36 -0.55 8.29 9.12 3iucA1 TYR 127 HA 0.09 0.14 0.66 -0.75 4.56 4.69 3iucA1 TYR 127 HB2 0.02 0.07 -0.02 -0.04 3.06 3.08 3iucA1 TYR 127 HB3 0.01 -0.04 -0.12 -0.04 2.98 2.79 3iucA1 TYR 127 HD2 0.01 0.04 -0.45 -0.04 7.15 6.70 3iucA1 TYR 127 HE2 0.00 0.03 -0.11 -0.04 6.85 6.73 3iucA1 ILE 128 H 0.17 0.66 0.29 -0.55 8.25 8.81 3iucA1 ILE 128 HA 0.20 0.34 0.97 -0.75 4.18 4.94 3iucA1 ILE 128 HB 0.11 -0.06 0.09 -0.04 1.89 1.99 3iucA1 ILE 128 HG12 0.27 0.11 -0.10 -0.04 1.49 1.74 3iucA1 ILE 128 HG13 0.11 -0.10 -0.29 -0.04 1.21 0.90 3iucA1 ILE 128 HG23 -0.05 0.02 -0.15 -0.04 0.93 0.70 3iucA1 ILE 128 HD13 -0.04 -0.03 -0.11 -0.04 0.88 0.66 3iucA1 GLN 129 H 0.15 0.72 0.28 -0.55 8.47 9.07 3iucA1 GLN 129 HA 0.01 0.31 1.19 -0.75 4.36 5.12 3iucA1 GLN 129 HB2 0.04 -0.08 -0.13 -0.04 2.15 1.94 3iucA1 GLN 129 HB3 0.05 -0.04 0.07 -0.04 2.02 2.06 3iucA1 GLN 129 HG2 -0.01 0.03 -0.21 -0.04 2.40 2.17 3iucA1 GLN 129 HG3 -0.04 0.03 -0.09 -0.04 2.39 2.24 3iucA1 GLN 129 HE21 -0.03 -0.01 -0.09 -0.04 6.97 6.80 3iucA1 GLN 129 HE22 -0.05 -0.01 -0.13 -0.04 7.69 7.46 3iucA1 VAL 130 H -0.07 0.48 0.34 -0.55 8.24 8.44 3iucA1 VAL 130 HA 0.01 0.19 0.91 -0.75 4.13 4.48 3iucA1 VAL 130 HB -0.17 0.12 0.05 -0.04 2.12 2.08 3iucA1 VAL 130 HG13 0.01 0.02 -0.19 -0.04 0.97 0.77 3iucA1 VAL 130 HG23 -0.63 -0.02 -0.16 -0.04 0.95 0.10 3iucA1 ASP 131 H 0.02 0.15 0.15 -0.55 8.40 8.17 3iucA1 ASP 131 HA -0.02 0.22 0.95 -0.75 4.63 5.03 3iucA1 ASP 131 HB2 0.04 -0.00 0.12 -0.04 2.71 2.83 3iucA1 ASP 131 HB3 0.03 -0.11 -0.06 -0.04 2.70 2.52 3iucA1 ILE 132 H -0.00 0.79 0.21 -0.55 8.25 8.70 3iucA1 ILE 132 HA 0.12 0.28 1.01 -0.75 4.18 4.84 3iucA1 ILE 132 HB 0.04 0.03 -0.05 -0.04 1.89 1.87 3iucA1 ILE 132 HG12 -0.14 0.05 -0.32 -0.04 1.49 1.04 3iucA1 ILE 132 HG13 -0.10 -0.05 -0.52 -0.04 1.21 0.50 3iucA1 ILE 132 HG23 0.20 -0.01 0.05 -0.04 0.93 1.13 3iucA1 ILE 132 HD13 0.06 -0.01 -0.18 -0.04 0.88 0.71 3iucA1 GLY 133 H 0.04 -0.02 -0.10 -0.55 8.43 7.81 3iucA1 GLY 133 HA2 0.04 -0.11 0.45 -0.51 4.01 3.88 3iucA1 GLY 133 HA3 0.05 0.43 0.76 -0.51 4.01 4.73 3iucA1 GLY 134 H 0.02 0.15 0.17 -0.55 8.43 8.22 3iucA1 GLY 134 HA2 0.02 0.03 0.33 -0.51 4.01 3.87 3iucA1 GLY 134 HA3 0.02 0.16 0.51 -0.51 4.01 4.19 3iucA1 GLY 135 H 0.01 -0.00 -0.13 -0.55 8.43 7.77 3iucA1 GLY 135 HA2 0.01 -0.01 0.24 -0.51 4.01 3.73 3iucA1 GLY 135 HA3 0.00 0.11 0.42 -0.51 4.01 4.04 3iucA1 GLN 136 H 0.01 0.23 -0.58 -0.55 8.47 7.57 3iucA1 GLN 136 HA -0.02 0.15 0.56 -0.75 4.36 4.31 3iucA1 GLN 136 HB2 0.00 0.06 -0.05 -0.04 2.15 2.12 3iucA1 GLN 136 HB3 -0.02 0.07 -0.02 -0.04 2.02 2.00 3iucA1 GLN 136 HG2 -0.01 -0.02 -0.15 -0.04 2.40 2.18 3iucA1 GLN 136 HG3 0.00 0.15 -0.16 -0.04 2.39 2.35 3iucA1 GLN 136 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.88 3iucA1 GLN 136 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 3iucA1 THR 137 H -0.04 0.19 0.23 -0.55 8.28 8.11 3iucA1 THR 137 HA -0.06 0.29 0.98 -0.75 4.39 4.85 3iucA1 THR 137 HB -0.05 -0.04 0.10 -0.04 4.32 4.29 3iucA1 THR 137 HG23 -0.07 -0.01 -0.16 -0.04 1.22 0.94 3iucA1 LYS 138 H -0.14 0.52 0.31 -0.55 8.42 8.55 3iucA1 LYS 138 HA -0.24 0.13 0.57 -0.75 4.32 4.03 3iucA1 LYS 138 HB2 -0.26 -0.01 -0.07 -0.04 1.87 1.49 3iucA1 LYS 138 HB3 -1.04 0.02 -0.14 -0.04 1.79 0.59 3iucA1 LYS 138 HG2 -0.18 0.11 0.08 -0.04 1.46 1.42 3iucA1 LYS 138 HG3 -0.10 0.00 -0.10 -0.04 1.46 1.22 3iucA1 LYS 138 HD2 -0.89 0.00 -0.06 -0.04 1.69 0.70 3iucA1 LYS 138 HD3 -0.34 -0.01 0.06 -0.04 1.68 1.34 3iucA1 LYS 138 HE2 -0.06 -0.00 -0.00 -0.04 2.99 2.88 3iucA1 LYS 138 HE3 0.04 0.01 -0.04 -0.04 2.99 2.95 3iucA1 THR 139 H -0.33 0.21 0.14 -0.55 8.28 7.75 3iucA1 THR 139 HA -0.09 0.43 0.99 -0.75 4.39 4.96 3iucA1 THR 139 HB 0.07 -0.01 -0.08 -0.04 4.32 4.26 3iucA1 THR 139 HG23 -0.08 -0.01 -0.20 -0.04 1.22 0.89 3iucA1 PHE 140 H 0.18 0.71 0.29 -0.55 8.34 8.97 3iucA1 PHE 140 HA 0.08 0.17 0.93 -0.75 4.62 5.04 3iucA1 PHE 140 HB2 -0.01 -0.01 -0.01 -0.04 3.15 3.09 3iucA1 PHE 140 HB3 0.02 -0.03 -0.03 -0.04 3.06 2.98 3iucA1 PHE 140 HD2 -0.05 0.01 -0.13 -0.04 7.28 7.06 3iucA1 PHE 140 HE2 -0.32 0.02 -0.15 -0.04 7.38 6.90 3iucA1 PHE 140 HZ 0.01 0.04 -0.14 -0.04 7.32 7.19 3iucA1 ALA 141 H 0.13 0.15 0.13 -0.55 8.40 8.26 3iucA1 ALA 141 HA -0.58 0.31 0.70 -0.75 4.34 4.02 3iucA1 ALA 141 HB3 -0.15 -0.00 0.12 -0.04 1.41 1.34 3iucA1 PRO 142 HA -0.02 0.09 0.39 -0.51 4.44 4.39 3iucA1 PRO 142 HB2 -0.04 -0.08 -0.05 -0.04 2.28 2.07 3iucA1 PRO 142 HB3 -0.01 0.11 0.04 -0.04 2.02 2.12 3iucA1 PRO 142 HG2 -0.06 0.13 -0.06 -0.04 2.03 2.00 3iucA1 PRO 142 HG3 -0.03 0.08 -0.03 -0.04 2.03 2.02 3iucA1 PRO 142 HD2 -0.21 0.03 0.24 -0.04 3.68 3.71 3iucA1 PRO 142 HD3 -0.26 0.46 0.26 -0.04 3.65 4.07 3iucA1 GLU 143 H -0.05 0.16 -0.25 -0.55 8.60 7.91 3iucA1 GLU 143 HA -0.00 0.05 0.31 -0.75 4.29 3.89 3iucA1 GLU 143 HB2 0.00 0.14 0.07 -0.04 2.09 2.26 3iucA1 GLU 143 HB3 -0.02 -0.05 0.05 -0.04 1.99 1.93 3iucA1 GLU 143 HG2 0.00 -0.01 -0.24 -0.04 2.34 2.05 3iucA1 GLU 143 HG3 0.00 0.06 -0.18 -0.04 2.34 2.18 3iucA1 GLU 144 H 0.02 0.21 -0.36 -0.55 8.60 7.93 3iucA1 GLU 144 HA 0.05 0.11 0.54 -0.75 4.29 4.23 3iucA1 GLU 144 HB2 0.22 0.07 0.08 -0.04 2.09 2.42 3iucA1 GLU 144 HB3 0.21 0.06 0.01 -0.04 1.99 2.23 3iucA1 GLU 144 HG2 0.11 0.08 0.03 -0.04 2.34 2.52 3iucA1 GLU 144 HG3 0.09 -0.12 0.07 -0.04 2.34 2.33 3iucA1 ILE 145 H -0.01 0.40 -0.22 -0.55 8.25 7.87 3iucA1 ILE 145 HA -0.14 0.08 0.33 -0.75 4.18 3.69 3iucA1 ILE 145 HB -0.06 0.15 0.14 -0.04 1.89 2.08 3iucA1 ILE 145 HG12 -0.01 0.06 -0.11 -0.04 1.49 1.39 3iucA1 ILE 145 HG13 -0.11 0.01 -0.09 -0.04 1.21 0.97 3iucA1 ILE 145 HG23 -0.11 -0.02 -0.26 -0.04 0.93 0.51 3iucA1 ILE 145 HD13 -0.24 0.01 -0.14 -0.04 0.88 0.47 3iucA1 SER 146 H -0.02 0.56 -0.01 -0.55 8.46 8.44 3iucA1 SER 146 HA -0.01 -0.02 0.41 -0.75 4.49 4.12 3iucA1 SER 146 HB2 0.00 0.05 0.05 -0.04 3.95 4.02 3iucA1 SER 146 HB3 0.01 0.01 -0.05 -0.04 3.93 3.86 3iucA1 ALA 147 H -0.01 0.52 -0.43 -0.55 8.40 7.94 3iucA1 ALA 147 HA -0.00 0.02 0.34 -0.75 4.34 3.94 3iucA1 ALA 147 HB3 0.01 0.10 0.11 -0.04 1.41 1.58 3iucA1 MET 148 H -0.04 0.44 -0.29 -0.55 8.47 8.03 3iucA1 MET 148 HA -0.03 0.05 0.31 -0.75 4.52 4.10 3iucA1 MET 148 HB2 -0.10 0.12 0.07 -0.04 2.15 2.20 3iucA1 MET 148 HB3 -0.10 -0.06 -0.03 -0.04 2.03 1.80 3iucA1 MET 148 HG2 -0.07 -0.02 -0.03 -0.04 2.63 2.47 3iucA1 MET 148 HG3 -0.07 0.18 0.04 -0.04 2.56 2.67 3iucA1 MET 148 HE3 -0.33 -0.01 -0.13 -0.04 2.10 1.58 3iucA1 VAL 149 H -0.03 0.41 -0.21 -0.55 8.24 7.85 3iucA1 VAL 149 HA -0.01 0.00 0.53 -0.75 4.13 3.90 3iucA1 VAL 149 HB -0.00 0.13 0.08 -0.04 2.12 2.29 3iucA1 VAL 149 HG13 0.02 -0.02 -0.10 -0.04 0.97 0.83 3iucA1 VAL 149 HG23 -0.02 0.05 -0.11 -0.04 0.95 0.83 3iucA1 LEU 150 H -0.01 0.65 -0.15 -0.55 8.37 8.31 3iucA1 LEU 150 HA 0.00 -0.10 0.24 -0.75 4.35 3.74 3iucA1 LEU 150 HB2 -0.00 0.19 0.07 -0.04 1.64 1.86 3iucA1 LEU 150 HB3 0.00 -0.02 -0.04 -0.04 1.64 1.54 3iucA1 LEU 150 HG 0.00 0.06 -0.05 -0.04 1.64 1.61 3iucA1 LEU 150 HD13 0.01 -0.01 -0.22 -0.04 0.93 0.66 3iucA1 LEU 150 HD23 0.01 -0.03 -0.12 -0.04 0.89 0.70 3iucA1 THR 151 H -0.01 0.52 -0.22 -0.55 8.28 8.02 3iucA1 THR 151 HA -0.00 0.10 0.43 -0.75 4.39 4.17 3iucA1 THR 151 HB -0.01 0.06 0.14 -0.04 4.32 4.46 3iucA1 THR 151 HG23 -0.00 -0.02 -0.06 -0.04 1.22 1.10 3iucA1 LYS 152 H -0.01 0.50 -0.12 -0.55 8.42 8.24 3iucA1 LYS 152 HA -0.00 -0.00 0.51 -0.75 4.32 4.07 3iucA1 LYS 152 HB2 -0.01 0.03 0.15 -0.04 1.87 2.00 3iucA1 LYS 152 HB3 0.00 0.14 0.13 -0.04 1.79 2.02 3iucA1 LYS 152 HG2 0.00 -0.08 -0.06 -0.04 1.46 1.28 3iucA1 LYS 152 HG3 0.00 -0.04 -0.12 -0.04 1.46 1.26 3iucA1 LYS 152 HD2 -0.01 0.05 0.08 -0.04 1.69 1.77 3iucA1 LYS 152 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.63 3iucA1 LYS 152 HE2 -0.00 -0.08 0.03 -0.04 2.99 2.89 3iucA1 LYS 152 HE3 -0.00 -0.06 0.05 -0.04 2.99 2.94 3iucA1 MET 153 H 0.00 0.48 -0.21 -0.55 8.47 8.20 3iucA1 MET 153 HA 0.01 -0.03 0.29 -0.75 4.52 4.03 3iucA1 MET 153 HB2 0.01 0.13 0.04 -0.04 2.15 2.29 3iucA1 MET 153 HB3 0.01 -0.06 -0.08 -0.04 2.03 1.86 3iucA1 MET 153 HG2 0.01 0.19 -0.15 -0.04 2.63 2.64 3iucA1 MET 153 HG3 0.01 -0.08 -0.16 -0.04 2.56 2.29 3iucA1 MET 153 HE3 0.01 0.02 -0.26 -0.04 2.10 1.84 3iucA1 LYS 154 H 0.01 0.84 -0.02 -0.55 8.42 8.68 3iucA1 LYS 154 HA 0.02 -0.04 0.37 -0.75 4.32 3.91 3iucA1 LYS 154 HB2 0.01 0.03 0.07 -0.04 1.87 1.93 3iucA1 LYS 154 HB3 0.01 0.14 0.22 -0.04 1.79 2.12 3iucA1 LYS 154 HG2 0.01 -0.09 -0.14 -0.04 1.46 1.20 3iucA1 LYS 154 HG3 0.01 -0.03 0.02 -0.04 1.46 1.43 3iucA1 LYS 154 HD2 0.00 0.04 -0.11 -0.04 1.69 1.59 3iucA1 LYS 154 HD3 0.00 0.02 0.03 -0.04 1.68 1.69 3iucA1 LYS 154 HE2 0.01 -0.16 0.02 -0.04 2.99 2.83 3iucA1 LYS 154 HE3 0.01 0.13 0.08 -0.04 2.99 3.17 3iucA1 GLU 155 H 0.01 0.62 -0.17 -0.55 8.60 8.52 3iucA1 GLU 155 HA 0.02 0.00 0.31 -0.75 4.29 3.87 3iucA1 GLU 155 HB2 0.01 0.07 0.16 -0.04 2.09 2.28 3iucA1 GLU 155 HB3 0.01 -0.08 0.04 -0.04 1.99 1.91 3iucA1 GLU 155 HG2 0.01 -0.05 0.04 -0.04 2.34 2.30 3iucA1 GLU 155 HG3 0.01 0.18 0.10 -0.04 2.34 2.58 3iucA1 THR 156 H 0.01 0.58 -0.14 -0.55 8.28 8.18 3iucA1 THR 156 HA 0.02 -0.01 0.56 -0.75 4.39 4.21 3iucA1 THR 156 HB 0.00 -0.02 0.08 -0.04 4.32 4.34 3iucA1 THR 156 HG23 0.00 0.13 0.09 -0.04 1.22 1.41 3iucA1 ALA 157 H 0.02 0.55 -0.19 -0.55 8.40 8.24 3iucA1 ALA 157 HA 0.06 0.01 0.48 -0.75 4.34 4.13 3iucA1 ALA 157 HB3 0.03 0.03 0.06 -0.04 1.41 1.50 3iucA1 GLU 158 H 0.04 0.54 0.01 -0.55 8.60 8.64 3iucA1 GLU 158 HA 0.04 0.13 0.32 -0.75 4.29 4.03 3iucA1 GLU 158 HB2 0.03 0.01 0.12 -0.04 2.09 2.20 3iucA1 GLU 158 HB3 0.02 -0.03 -0.08 -0.04 1.99 1.86 3iucA1 GLU 158 HG2 0.03 0.07 0.15 -0.04 2.34 2.54 3iucA1 GLU 158 HG3 0.03 0.13 0.10 -0.04 2.34 2.55 3iucA1 ALA 159 H 0.04 0.50 -0.16 -0.55 8.40 8.24 3iucA1 ALA 159 HA 0.03 0.01 0.41 -0.75 4.34 4.03 3iucA1 ALA 159 HB3 0.04 0.01 0.08 -0.04 1.41 1.50 3iucA1 TYR 160 H 0.17 0.34 -0.34 -0.55 8.29 7.90 3iucA1 TYR 160 HA -0.01 0.01 0.45 -0.75 4.56 4.26 3iucA1 TYR 160 HB2 -0.01 0.04 0.12 -0.04 3.06 3.17 3iucA1 TYR 160 HB3 -0.01 0.15 0.19 -0.04 2.98 3.27 3iucA1 TYR 160 HD2 -0.01 0.02 -0.05 -0.04 7.15 7.06 3iucA1 TYR 160 HE2 -0.02 -0.03 -0.06 -0.04 6.85 6.69 3iucA1 LEU 161 H 0.12 0.65 0.02 -0.55 8.37 8.63 3iucA1 LEU 161 HA -0.17 0.02 0.41 -0.75 4.35 3.86 3iucA1 LEU 161 HB2 0.04 0.08 0.03 -0.04 1.64 1.76 3iucA1 LEU 161 HB3 0.00 -0.06 0.04 -0.04 1.64 1.58 3iucA1 LEU 161 HG 0.21 0.06 0.01 -0.04 1.64 1.87 3iucA1 LEU 161 HD13 0.06 -0.02 -0.13 -0.04 0.93 0.80 3iucA1 LEU 161 HD23 0.06 -0.02 -0.06 -0.04 0.89 0.83 3iucA1 GLY 162 H -0.02 0.29 -0.68 -0.55 8.43 7.47 3iucA1 GLY 162 HA2 -0.02 0.00 0.29 -0.51 4.01 3.77 3iucA1 GLY 162 HA3 -0.04 -0.03 0.41 -0.51 4.01 3.84 3iucA1 LYS 163 H 0.00 0.21 -0.32 -0.55 8.42 7.76 3iucA1 LYS 163 HA 0.00 0.08 0.66 -0.75 4.32 4.31 3iucA1 LYS 163 HB2 0.00 -0.12 0.13 -0.04 1.87 1.84 3iucA1 LYS 163 HB3 -0.01 0.08 -0.12 -0.04 1.79 1.70 3iucA1 LYS 163 HG2 -0.01 0.23 -0.17 -0.04 1.46 1.47 3iucA1 LYS 163 HG3 0.01 0.02 -0.19 -0.04 1.46 1.26 3iucA1 LYS 163 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.62 3iucA1 LYS 163 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.59 3iucA1 LYS 163 HE2 -0.01 0.06 -0.00 -0.04 2.99 2.99 3iucA1 LYS 163 HE3 0.01 -0.05 0.00 -0.04 2.99 2.91 3iucA1 LYS 164 H 0.01 0.08 0.12 -0.55 8.42 8.09 3iucA1 LYS 164 HA 0.02 0.07 0.48 -0.75 4.32 4.13 3iucA1 LYS 164 HB2 0.02 -0.02 0.08 -0.04 1.87 1.91 3iucA1 LYS 164 HB3 0.02 0.06 0.04 -0.04 1.79 1.87 3iucA1 LYS 164 HG2 0.01 -0.04 0.03 -0.04 1.46 1.41 3iucA1 LYS 164 HG3 0.01 0.00 0.02 -0.04 1.46 1.45 3iucA1 LYS 164 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 3iucA1 LYS 164 HD3 0.01 0.04 0.00 -0.04 1.68 1.69 3iucA1 LYS 164 HE2 0.01 0.00 -0.28 -0.04 2.99 2.68 3iucA1 LYS 164 HE3 0.01 -0.00 -0.09 -0.04 2.99 2.86 3iucA1 VAL 165 H 0.03 0.20 0.18 -0.55 8.24 8.09 3iucA1 VAL 165 HA 0.05 0.17 0.92 -0.75 4.13 4.52 3iucA1 VAL 165 HB 0.03 -0.02 0.14 -0.04 2.12 2.23 3iucA1 VAL 165 HG13 0.04 0.00 -0.10 -0.04 0.97 0.87 3iucA1 VAL 165 HG23 0.04 0.04 -0.13 -0.04 0.95 0.86 3iucA1 THR 166 H 0.11 0.14 0.15 -0.55 8.28 8.13 3iucA1 THR 166 HA 0.01 0.38 1.02 -0.75 4.39 5.04 3iucA1 THR 166 HB 0.02 -0.03 0.07 -0.04 4.32 4.34 3iucA1 THR 166 HG23 0.06 0.00 -0.16 -0.04 1.22 1.08 3iucA1 HIS 167 H 0.16 0.17 0.16 -0.55 8.41 8.36 3iucA1 HIS 167 HA 0.00 0.26 1.03 -0.75 4.63 5.17 3iucA1 HIS 167 HB2 0.00 0.04 -0.03 -0.04 3.26 3.23 3iucA1 HIS 167 HB3 0.00 -0.01 0.03 -0.04 3.20 3.18 3iucA1 HIS 167 HD2 0.00 -0.03 0.01 -0.04 6.97 6.90 3iucA1 HIS 167 HE1 0.00 -0.03 -0.07 -0.04 7.75 7.62 3iucA1 ALA 168 H 0.04 0.48 0.32 -0.55 8.40 8.70 3iucA1 ALA 168 HA 0.04 0.23 0.87 -0.75 4.34 4.72 3iucA1 ALA 168 HB3 0.01 -0.00 -0.27 -0.04 1.41 1.11 3iucA1 VAL 169 H 0.01 0.90 0.37 -0.55 8.24 8.97 3iucA1 VAL 169 HA -0.00 0.21 0.96 -0.75 4.13 4.55 3iucA1 VAL 169 HB -0.01 0.01 0.18 -0.04 2.12 2.25 3iucA1 VAL 169 HG13 -0.03 -0.02 -0.24 -0.04 0.97 0.64 3iucA1 VAL 169 HG23 -0.01 -0.01 -0.12 -0.04 0.95 0.77 3iucA1 VAL 170 H -0.01 0.51 0.23 -0.55 8.24 8.42 3iucA1 VAL 170 HA -0.01 0.23 1.00 -0.75 4.13 4.59 3iucA1 VAL 170 HB -0.00 0.00 0.02 -0.04 2.12 2.10 3iucA1 VAL 170 HG13 -0.00 0.03 -0.09 -0.04 0.97 0.86 3iucA1 VAL 170 HG23 -0.00 0.00 -0.24 -0.04 0.95 0.67 3iucA1 THR 171 H -0.03 0.39 0.34 -0.55 8.28 8.43 3iucA1 THR 171 HA -0.06 0.25 0.88 -0.75 4.39 4.71 3iucA1 THR 171 HB -0.08 -0.05 -0.01 -0.04 4.32 4.15 3iucA1 THR 171 HG23 -0.04 0.02 -0.17 -0.04 1.22 0.98 3iucA1 VAL 172 H -0.15 0.50 0.28 -0.55 8.24 8.33 3iucA1 VAL 172 HA -0.36 0.15 0.61 -0.75 4.13 3.78 3iucA1 VAL 172 HB -0.71 0.01 0.07 -0.04 2.12 1.46 3iucA1 VAL 172 HG13 0.00 0.02 -0.32 -0.04 0.97 0.63 3iucA1 VAL 172 HG23 -0.10 0.05 -0.27 -0.04 0.95 0.58 3iucA1 PRO 173 HA -0.38 -0.03 0.49 -0.51 4.44 4.01 3iucA1 PRO 173 HB2 -1.43 0.02 0.01 -0.04 2.28 0.84 3iucA1 PRO 173 HB3 -0.68 0.03 0.08 -0.04 2.02 1.40 3iucA1 PRO 173 HG2 -0.62 0.12 0.03 -0.04 2.03 1.52 3iucA1 PRO 173 HG3 -0.42 -0.01 0.03 -0.04 2.03 1.58 3iucA1 PRO 173 HD2 -3.13 0.16 0.16 -0.04 3.68 0.83 3iucA1 PRO 173 HD3 -0.87 0.19 0.19 -0.04 3.65 3.12 3iucA1 ALA 174 H -0.22 0.10 0.20 -0.55 8.40 7.94 3iucA1 ALA 174 HA -0.10 0.11 0.40 -0.75 4.34 4.00 3iucA1 ALA 174 HB3 -0.03 0.01 0.09 -0.04 1.41 1.44 3iucA1 TYR 175 H -0.52 -0.03 -0.40 -0.55 8.29 6.79 3iucA1 TYR 175 HA 0.05 0.20 0.39 -0.75 4.56 4.44 3iucA1 TYR 175 HB2 0.05 0.04 0.08 -0.04 3.06 3.18 3iucA1 TYR 175 HB3 0.02 -0.01 -0.03 -0.04 2.98 2.92 3iucA1 TYR 175 HD2 0.07 0.00 -0.20 -0.04 7.15 6.99 3iucA1 TYR 175 HE2 0.12 0.02 -0.08 -0.04 6.85 6.86 3iucA1 PHE 176 H -0.05 0.34 -0.55 -0.55 8.34 7.52 3iucA1 PHE 176 HA -0.02 -0.02 0.50 -0.75 4.62 4.32 3iucA1 PHE 176 HB2 -0.17 0.29 0.03 -0.04 3.15 3.25 3iucA1 PHE 176 HB3 -0.07 0.00 -0.12 -0.04 3.06 2.83 3iucA1 PHE 176 HD2 -0.22 -0.04 -0.20 -0.04 7.28 6.78 3iucA1 PHE 176 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.31 3iucA1 PHE 176 HZ -0.02 0.07 0.03 -0.04 7.32 7.36 3iucA1 ASN 177 H -0.01 0.05 0.17 -0.55 8.53 8.19 3iucA1 ASN 177 HA 0.04 0.25 0.63 -0.75 4.76 4.94 3iucA1 ASN 177 HB2 0.01 -0.10 0.22 -0.04 2.88 2.97 3iucA1 ASN 177 HB3 0.03 0.15 0.12 -0.04 2.79 3.05 3iucA1 ASN 177 HD21 -0.05 0.05 0.06 -0.04 7.03 7.05 3iucA1 ASN 177 HD22 0.00 0.09 0.08 -0.04 7.74 7.87 3iucA1 ASP 178 H 0.01 0.20 0.18 -0.55 8.40 8.23 3iucA1 ASP 178 HA 0.01 0.13 0.20 -0.75 4.63 4.22 3iucA1 ASP 178 HB2 0.00 -0.02 0.19 -0.04 2.71 2.84 3iucA1 ASP 178 HB3 0.00 0.05 0.03 -0.04 2.70 2.75 3iucA1 ALA 179 H -0.02 0.10 -0.00 -0.55 8.40 7.92 3iucA1 ALA 179 HA -0.02 0.07 0.38 -0.75 4.34 4.01 3iucA1 ALA 179 HB3 -0.03 0.04 0.13 -0.04 1.41 1.51 3iucA1 GLN 180 H -0.12 0.04 -0.31 -0.55 8.47 7.53 3iucA1 GLN 180 HA -0.23 0.07 0.44 -0.75 4.36 3.89 3iucA1 GLN 180 HB2 -0.44 0.01 0.07 -0.04 2.15 1.75 3iucA1 GLN 180 HB3 -1.41 0.03 -0.01 -0.04 2.02 0.59 3iucA1 GLN 180 HG2 -0.48 0.36 -0.00 -0.04 2.40 2.23 3iucA1 GLN 180 HG3 -0.26 -0.06 -0.02 -0.04 2.39 2.01 3iucA1 GLN 180 HE21 -0.04 -0.03 -0.03 -0.04 6.97 6.83 3iucA1 GLN 180 HE22 -0.34 0.17 -0.06 -0.04 7.69 7.41 3iucA1 ARG 181 H -0.00 0.53 -0.13 -0.55 8.46 8.31 3iucA1 ARG 181 HA 0.13 0.03 0.41 -0.75 4.34 4.15 3iucA1 ARG 181 HB2 0.03 0.07 0.11 -0.04 1.90 2.07 3iucA1 ARG 181 HB3 0.04 -0.01 -0.06 -0.04 1.80 1.73 3iucA1 ARG 181 HG2 0.11 -0.06 -0.10 -0.04 1.67 1.57 3iucA1 ARG 181 HG3 0.12 0.11 -0.17 -0.04 1.67 1.68 3iucA1 ARG 181 HD2 0.04 -0.06 -0.16 -0.04 3.22 2.99 3iucA1 ARG 181 HD3 0.03 -0.02 -0.09 -0.04 3.22 3.11 3iucA1 GLN 182 H 0.00 0.89 0.05 -0.55 8.47 8.87 3iucA1 GLN 182 HA 0.01 0.05 0.39 -0.75 4.36 4.05 3iucA1 GLN 182 HB2 0.00 0.02 0.08 -0.04 2.15 2.22 3iucA1 GLN 182 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 3iucA1 GLN 182 HG2 0.00 -0.00 -0.02 -0.04 2.40 2.34 3iucA1 GLN 182 HG3 0.00 -0.02 -0.14 -0.04 2.39 2.18 3iucA1 GLN 182 HE21 0.00 0.05 -0.02 -0.04 6.97 6.97 3iucA1 GLN 182 HE22 0.00 -0.05 -0.02 -0.04 7.69 7.58 3iucA1 ALA 183 H -0.02 0.50 -0.31 -0.55 8.40 8.02 3iucA1 ALA 183 HA -0.01 -0.01 0.41 -0.75 4.34 3.99 3iucA1 ALA 183 HB3 -0.04 0.01 0.11 -0.04 1.41 1.45 3iucA1 THR 184 H 0.03 0.57 -0.22 -0.55 8.28 8.12 3iucA1 THR 184 HA 0.04 -0.04 0.52 -0.75 4.39 4.16 3iucA1 THR 184 HB 0.08 0.14 0.11 -0.04 4.32 4.61 3iucA1 THR 184 HG23 0.04 -0.01 -0.11 -0.04 1.22 1.10 3iucA1 LYS 185 H 0.02 0.58 -0.15 -0.55 8.42 8.32 3iucA1 LYS 185 HA 0.01 0.01 0.47 -0.75 4.32 4.05 3iucA1 LYS 185 HB2 0.01 0.12 0.19 -0.04 1.87 2.15 3iucA1 LYS 185 HB3 0.00 -0.03 0.01 -0.04 1.79 1.73 3iucA1 LYS 185 HG2 0.01 0.02 -0.02 -0.04 1.46 1.43 3iucA1 LYS 185 HG3 0.02 0.08 -0.03 -0.04 1.46 1.48 3iucA1 LYS 185 HD2 0.01 -0.06 -0.03 -0.04 1.69 1.57 3iucA1 LYS 185 HD3 0.00 0.04 -0.02 -0.04 1.68 1.66 3iucA1 LYS 185 HE2 0.01 0.07 -0.03 -0.04 2.99 3.00 3iucA1 LYS 185 HE3 0.01 -0.04 -0.08 -0.04 2.99 2.84 3iucA1 ASP 186 H 0.01 0.60 -0.07 -0.55 8.40 8.39 3iucA1 ASP 186 HA 0.00 0.02 0.36 -0.75 4.63 4.25 3iucA1 ASP 186 HB2 0.00 0.05 0.15 -0.04 2.71 2.88 3iucA1 ASP 186 HB3 0.01 -0.07 -0.01 -0.04 2.70 2.59 3iucA1 ALA 187 H 0.01 0.58 -0.19 -0.55 8.40 8.25 3iucA1 ALA 187 HA 0.01 0.01 0.37 -0.75 4.34 3.97 3iucA1 ALA 187 HB3 0.01 0.01 0.01 -0.04 1.41 1.40 3iucA1 GLY 188 H 0.00 0.43 -0.24 -0.55 8.43 8.08 3iucA1 GLY 188 HA2 -0.01 -0.06 0.28 -0.51 4.01 3.71 3iucA1 GLY 188 HA3 -0.01 0.03 0.26 -0.51 4.01 3.78 3iucA1 THR 189 H -0.01 0.40 -0.08 -0.55 8.28 8.05 3iucA1 THR 189 HA -0.02 0.09 0.34 -0.75 4.39 4.04 3iucA1 THR 189 HB -0.00 0.04 0.19 -0.04 4.32 4.51 3iucA1 THR 189 HG23 -0.01 -0.02 -0.05 -0.04 1.22 1.10 3iucA1 ILE 190 H 0.01 0.63 0.00 -0.55 8.25 8.34 3iucA1 ILE 190 HA 0.02 -0.04 0.38 -0.75 4.18 3.79 3iucA1 ILE 190 HB 0.02 0.09 0.16 -0.04 1.89 2.11 3iucA1 ILE 190 HG12 0.04 -0.04 0.02 -0.04 1.49 1.47 3iucA1 ILE 190 HG13 0.02 0.05 0.03 -0.04 1.21 1.27 3iucA1 ILE 190 HG23 0.04 -0.03 -0.09 -0.04 0.93 0.81 3iucA1 ILE 190 HD13 0.04 -0.04 -0.17 -0.04 0.88 0.66 3iucA1 ALA 191 H 0.00 0.62 -0.17 -0.55 8.40 8.30 3iucA1 ALA 191 HA 0.00 -0.01 0.49 -0.75 4.34 4.07 3iucA1 ALA 191 HB3 -0.00 -0.01 0.06 -0.04 1.41 1.42 3iucA1 GLY 192 H -0.00 0.67 -0.43 -0.55 8.43 8.12 3iucA1 GLY 192 HA2 -0.01 -0.02 0.29 -0.51 4.01 3.76 3iucA1 GLY 192 HA3 -0.01 -0.00 0.60 -0.51 4.01 4.09 3iucA1 LEU 193 H -0.02 0.59 -0.22 -0.55 8.37 8.18 3iucA1 LEU 193 HA -0.06 0.26 0.76 -0.75 4.35 4.56 3iucA1 LEU 193 HB2 -0.02 -0.14 -0.15 -0.04 1.64 1.29 3iucA1 LEU 193 HB3 -0.03 -0.06 -0.36 -0.04 1.64 1.15 3iucA1 LEU 193 HG -0.01 0.12 -0.42 -0.04 1.64 1.29 3iucA1 LEU 193 HD13 -0.00 -0.03 -0.18 -0.04 0.93 0.67 3iucA1 LEU 193 HD23 0.00 0.02 -0.29 -0.04 0.89 0.59 3iucA1 ASN 194 H -0.25 0.97 0.24 -0.55 8.53 8.94 3iucA1 ASN 194 HA -0.11 0.09 0.74 -0.75 4.76 4.72 3iucA1 ASN 194 HB2 -0.36 0.04 0.09 -0.04 2.88 2.61 3iucA1 ASN 194 HB3 -0.86 0.00 0.25 -0.04 2.79 2.15 3iucA1 ASN 194 HD21 0.01 -0.01 -0.04 -0.04 7.03 6.94 3iucA1 ASN 194 HD22 -0.09 0.02 -0.02 -0.04 7.74 7.62 3iucA1 VAL 195 H -0.04 0.22 -0.09 -0.55 8.24 7.78 3iucA1 VAL 195 HA -0.01 0.22 0.68 -0.75 4.13 4.27 3iucA1 VAL 195 HB -0.01 -0.02 0.15 -0.04 2.12 2.20 3iucA1 VAL 195 HG13 0.00 -0.03 -0.23 -0.04 0.97 0.67 3iucA1 VAL 195 HG23 -0.01 0.00 -0.09 -0.04 0.95 0.82 3iucA1 MET 196 H 0.03 0.33 0.24 -0.55 8.47 8.52 3iucA1 MET 196 HA 0.04 0.01 0.26 -0.75 4.52 4.07 3iucA1 MET 196 HB2 0.04 -0.04 0.07 -0.04 2.15 2.18 3iucA1 MET 196 HB3 0.04 -0.01 -0.01 -0.04 2.03 2.01 3iucA1 MET 196 HG2 0.20 -0.01 0.02 -0.04 2.63 2.81 3iucA1 MET 196 HG3 0.17 0.08 0.14 -0.04 2.56 2.90 3iucA1 MET 196 HE3 0.02 0.03 -0.03 -0.04 2.10 2.08 3iucA1 ARG 197 H 0.01 0.22 -0.00 -0.55 8.46 8.13 3iucA1 ARG 197 HA -0.00 0.19 0.90 -0.75 4.34 4.67 3iucA1 ARG 197 HB2 -0.01 0.00 -0.21 -0.04 1.90 1.65 3iucA1 ARG 197 HB3 -0.02 -0.09 -0.11 -0.04 1.80 1.55 3iucA1 ARG 197 HG2 -0.02 0.10 -0.10 -0.04 1.67 1.61 3iucA1 ARG 197 HG3 -0.01 0.06 0.01 -0.04 1.67 1.68 3iucA1 ARG 197 HD2 -0.02 0.03 -0.10 -0.04 3.22 3.09 3iucA1 ARG 197 HD3 -0.04 -0.07 -0.15 -0.04 3.22 2.92 3iucA1 ILE 198 H -0.01 0.19 0.10 -0.55 8.25 7.99 3iucA1 ILE 198 HA -0.02 0.37 0.87 -0.75 4.18 4.65 3iucA1 ILE 198 HB 0.00 -0.03 0.08 -0.04 1.89 1.90 3iucA1 ILE 198 HG12 0.01 0.02 -0.17 -0.04 1.49 1.30 3iucA1 ILE 198 HG13 0.02 -0.02 -0.06 -0.04 1.21 1.11 3iucA1 ILE 198 HG23 0.00 -0.02 -0.20 -0.04 0.93 0.67 3iucA1 ILE 198 HD13 0.01 0.01 -0.11 -0.04 0.88 0.76 3iucA1 ILE 199 H -0.04 0.43 0.07 -0.55 8.25 8.17 3iucA1 ILE 199 HA -0.06 0.17 0.81 -0.75 4.18 4.36 3iucA1 ILE 199 HB -0.06 -0.04 -0.11 -0.04 1.89 1.65 3iucA1 ILE 199 HG12 -0.08 0.05 -0.12 -0.04 1.49 1.30 3iucA1 ILE 199 HG13 -0.05 -0.03 -0.58 -0.04 1.21 0.52 3iucA1 ILE 199 HG23 -0.10 0.04 -0.20 -0.04 0.93 0.62 3iucA1 ILE 199 HD13 -0.07 0.01 -0.16 -0.04 0.88 0.62 3iucA1 ASN 200 H -0.07 0.19 0.06 -0.55 8.53 8.17 3iucA1 ASN 200 HA -0.11 0.30 0.55 -0.75 4.76 4.74 3iucA1 ASN 200 HB2 -0.06 -0.04 0.11 -0.04 2.88 2.85 3iucA1 ASN 200 HB3 -0.06 -0.09 0.03 -0.04 2.79 2.63 3iucA1 ASN 200 HD21 -0.01 0.13 0.05 -0.04 7.03 7.17 3iucA1 ASN 200 HD22 -0.01 -0.07 0.03 -0.04 7.74 7.65 3iucA1 GLU 201 H -0.14 0.55 0.22 -0.55 8.60 8.69 3iucA1 GLU 201 HA -0.06 0.06 0.35 -0.75 4.29 3.89 3iucA1 GLU 201 HB2 -0.12 -0.03 0.03 -0.04 2.09 1.93 3iucA1 GLU 201 HB3 -0.05 -0.04 -0.10 -0.04 1.99 1.76 3iucA1 GLU 201 HG2 -0.08 -0.04 -0.13 -0.04 2.34 2.05 3iucA1 GLU 201 HG3 -0.15 0.10 -0.16 -0.04 2.34 2.09 3iucA1 PRO 202 HA 0.02 0.07 0.39 -0.51 4.44 4.42 3iucA1 PRO 202 HB2 0.02 0.12 -0.17 -0.04 2.28 2.21 3iucA1 PRO 202 HB3 0.01 0.08 -0.01 -0.04 2.02 2.05 3iucA1 PRO 202 HG2 -0.02 0.08 -0.03 -0.04 2.03 2.02 3iucA1 PRO 202 HG3 -0.02 0.07 -0.01 -0.04 2.03 2.03 3iucA1 PRO 202 HD2 -0.07 0.03 -0.02 -0.04 3.68 3.58 3iucA1 PRO 202 HD3 -0.06 0.08 0.05 -0.04 3.65 3.67 3iucA1 THR 203 H -0.03 0.15 -0.34 -0.55 8.28 7.51 3iucA1 THR 203 HA 0.00 0.10 0.43 -0.75 4.39 4.17 3iucA1 THR 203 HB -0.13 0.14 0.04 -0.04 4.32 4.33 3iucA1 THR 203 HG23 -0.59 0.02 -0.17 -0.04 1.22 0.43 3iucA1 ALA 204 H -0.06 0.48 -0.22 -0.55 8.40 8.05 3iucA1 ALA 204 HA -0.05 0.07 0.21 -0.75 4.34 3.81 3iucA1 ALA 204 HB3 -0.02 0.03 -0.03 -0.04 1.41 1.34 3iucA1 ALA 205 H 0.03 0.55 -0.20 -0.55 8.40 8.24 3iucA1 ALA 205 HA 0.11 0.04 0.30 -0.75 4.34 4.03 3iucA1 ALA 205 HB3 0.10 -0.00 -0.08 -0.04 1.41 1.38 3iucA1 ALA 206 H 0.09 0.59 -0.34 -0.55 8.40 8.19 3iucA1 ALA 206 HA 0.15 0.01 0.34 -0.75 4.34 4.10 3iucA1 ALA 206 HB3 0.23 0.03 0.01 -0.04 1.41 1.64 3iucA1 ILE 207 H 0.05 0.63 -0.18 -0.55 8.25 8.21 3iucA1 ILE 207 HA 0.14 -0.13 0.24 -0.75 4.18 3.68 3iucA1 ILE 207 HB 0.01 0.07 0.02 -0.04 1.89 1.95 3iucA1 ILE 207 HG12 -0.10 -0.04 -0.09 -0.04 1.49 1.21 3iucA1 ILE 207 HG13 -0.22 0.18 -0.12 -0.04 1.21 1.02 3iucA1 ILE 207 HG23 0.03 -0.01 -0.09 -0.04 0.93 0.82 3iucA1 ILE 207 HD13 -0.15 -0.01 -0.14 -0.04 0.88 0.54 3iucA1 ALA 208 H 0.11 0.41 -0.39 -0.55 8.40 7.99 3iucA1 ALA 208 HA 0.22 0.01 0.30 -0.75 4.34 4.12 3iucA1 ALA 208 HB3 -0.09 0.01 0.10 -0.04 1.41 1.39 3iucA1 TYR 209 H 0.22 0.38 -0.31 -0.55 8.29 8.03 3iucA1 TYR 209 HA -0.05 0.12 0.41 -0.75 4.56 4.29 3iucA1 TYR 209 HB2 0.01 0.07 0.04 -0.04 3.06 3.14 3iucA1 TYR 209 HB3 -0.01 0.01 0.11 -0.04 2.98 3.05 3iucA1 TYR 209 HD2 -0.03 0.20 -0.06 -0.04 7.15 7.22 3iucA1 TYR 209 HE2 -0.04 -0.07 -0.32 -0.04 6.85 6.39 3iucA1 GLY 210 H 0.10 0.42 -0.66 -0.55 8.43 7.74 3iucA1 GLY 210 HA2 0.09 0.01 0.28 -0.51 4.01 3.88 3iucA1 GLY 210 HA3 0.08 0.09 0.41 -0.51 4.01 4.07 3iucA1 LEU 211 H 0.15 0.38 -0.23 -0.55 8.37 8.13 3iucA1 LEU 211 HA 0.05 0.22 0.61 -0.75 4.35 4.47 3iucA1 LEU 211 HB2 0.16 -0.03 -0.15 -0.04 1.64 1.59 3iucA1 LEU 211 HB3 0.03 -0.04 -0.00 -0.04 1.64 1.58 3iucA1 LEU 211 HG 0.12 0.06 -0.26 -0.04 1.64 1.52 3iucA1 LEU 211 HD13 0.02 -0.04 -0.10 -0.04 0.93 0.78 3iucA1 LEU 211 HD23 0.02 0.02 -0.14 -0.04 0.89 0.75 3iucA1 ASP 212 H 0.18 0.06 -0.26 -0.55 8.40 7.83 3iucA1 ASP 212 HA 0.25 0.05 0.57 -0.75 4.63 4.75 3iucA1 ASP 212 HB2 0.13 0.03 -0.05 -0.04 2.71 2.78 3iucA1 ASP 212 HB3 0.21 -0.04 -0.01 -0.04 2.70 2.82 3iucA1 LYS 213 H 0.07 0.20 -0.45 -0.55 8.42 7.69 3iucA1 LYS 213 HA 0.03 -0.00 0.42 -0.75 4.32 4.02 3iucA1 LYS 213 HB2 0.03 0.21 0.07 -0.04 1.87 2.13 3iucA1 LYS 213 HB3 0.02 -0.02 -0.09 -0.04 1.79 1.66 3iucA1 LYS 213 HG2 0.04 -0.04 0.02 -0.04 1.46 1.43 3iucA1 LYS 213 HG3 0.05 -0.09 0.03 -0.04 1.46 1.42 3iucA1 LYS 213 HD2 0.04 0.13 0.08 -0.04 1.69 1.90 3iucA1 LYS 213 HD3 0.03 -0.03 0.00 -0.04 1.68 1.64 3iucA1 LYS 213 HE2 0.04 -0.03 0.00 -0.04 2.99 2.96 3iucA1 LYS 213 HE3 0.05 -0.01 0.02 -0.04 2.99 3.00 3iucA1 ARG 214 H 0.01 0.12 0.08 -0.55 8.46 8.12 3iucA1 ARG 214 HA -0.01 -0.04 0.35 -0.75 4.34 3.88 3iucA1 ARG 214 HB2 0.00 0.00 0.20 -0.04 1.90 2.07 3iucA1 ARG 214 HB3 -0.00 -0.02 0.05 -0.04 1.80 1.79 3iucA1 ARG 214 HG2 0.02 -0.01 0.07 -0.04 1.67 1.70 3iucA1 ARG 214 HG3 0.01 0.01 0.01 -0.04 1.67 1.66 3iucA1 ARG 214 HD2 0.01 0.05 -0.25 -0.04 3.22 2.99 3iucA1 ARG 214 HD3 0.01 -0.03 -0.32 -0.04 3.22 2.84 3iucA1 GLU 215 H -0.03 0.15 0.16 -0.55 8.60 8.33 3iucA1 GLU 215 HA -0.01 0.11 0.77 -0.75 4.29 4.40 3iucA1 GLU 215 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.09 3iucA1 GLU 215 HB3 -0.00 0.01 -0.44 -0.04 1.99 1.52 3iucA1 GLU 215 HG2 -0.02 0.22 -0.16 -0.04 2.34 2.34 3iucA1 GLU 215 HG3 -0.02 0.01 -0.07 -0.04 2.34 2.21 3iucA1 GLY 216 H -0.03 0.00 0.08 -0.55 8.43 7.94 3iucA1 GLY 216 HA2 -0.02 -0.01 0.33 -0.51 4.01 3.80 3iucA1 GLY 216 HA3 -0.02 0.16 0.40 -0.51 4.01 4.04 3iucA1 GLU 217 H -0.03 0.09 0.20 -0.55 8.60 8.32 3iucA1 GLU 217 HA -0.06 0.38 0.97 -0.75 4.29 4.83 3iucA1 GLU 217 HB2 -0.03 -0.07 0.14 -0.04 2.09 2.08 3iucA1 GLU 217 HB3 -0.02 -0.01 0.14 -0.04 1.99 2.06 3iucA1 GLU 217 HG2 -0.04 0.06 -0.07 -0.04 2.34 2.25 3iucA1 GLU 217 HG3 -0.04 -0.01 -0.02 -0.04 2.34 2.23 3iucA1 LYS 218 H -0.07 0.61 0.46 -0.55 8.42 8.87 3iucA1 LYS 218 HA -0.04 0.15 0.90 -0.75 4.32 4.59 3iucA1 LYS 218 HB2 -0.08 -0.06 0.06 -0.04 1.87 1.75 3iucA1 LYS 218 HB3 -0.05 -0.03 -0.02 -0.04 1.79 1.66 3iucA1 LYS 218 HG2 -0.04 0.16 -0.41 -0.04 1.46 1.14 3iucA1 LYS 218 HG3 -0.06 0.08 -0.35 -0.04 1.46 1.10 3iucA1 LYS 218 HD2 -0.03 -0.01 -0.10 -0.04 1.69 1.50 3iucA1 LYS 218 HD3 -0.03 -0.04 -0.08 -0.04 1.68 1.48 3iucA1 LYS 218 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.87 3iucA1 LYS 218 HE3 -0.03 0.20 -0.08 -0.04 2.99 3.04 3iucA1 ASN 219 H -0.03 0.24 0.25 -0.55 8.53 8.45 3iucA1 ASN 219 HA -0.02 0.24 1.14 -0.75 4.76 5.38 3iucA1 ASN 219 HB2 -0.00 0.20 0.32 -0.04 2.88 3.36 3iucA1 ASN 219 HB3 0.01 -0.03 0.01 -0.04 2.79 2.74 3iucA1 ASN 219 HD21 0.00 -0.05 0.01 -0.04 7.03 6.96 3iucA1 ASN 219 HD22 0.00 0.41 0.18 -0.04 7.74 8.30 3iucA1 ILE 220 H -0.01 0.84 0.37 -0.55 8.25 8.90 3iucA1 ILE 220 HA -0.05 0.20 0.86 -0.75 4.18 4.43 3iucA1 ILE 220 HB 0.01 -0.05 0.10 -0.04 1.89 1.90 3iucA1 ILE 220 HG12 -0.03 0.05 -0.21 -0.04 1.49 1.25 3iucA1 ILE 220 HG13 -0.01 -0.01 -0.14 -0.04 1.21 1.02 3iucA1 ILE 220 HG23 -0.02 -0.02 -0.24 -0.04 0.93 0.61 3iucA1 ILE 220 HD13 -0.05 0.03 -0.35 -0.04 0.88 0.46 3iucA1 LEU 221 H -0.07 0.63 0.36 -0.55 8.37 8.74 3iucA1 LEU 221 HA 0.03 0.27 1.09 -0.75 4.35 5.00 3iucA1 LEU 221 HB2 0.06 0.02 0.03 -0.04 1.64 1.72 3iucA1 LEU 221 HB3 -0.06 0.00 0.21 -0.04 1.64 1.74 3iucA1 LEU 221 HG 0.13 0.02 -0.32 -0.04 1.64 1.42 3iucA1 LEU 221 HD13 0.13 0.00 -0.15 -0.04 0.93 0.87 3iucA1 LEU 221 HD23 0.36 -0.01 -0.13 -0.04 0.89 1.07 3iucA1 VAL 222 H 0.03 0.67 0.29 -0.55 8.24 8.68 3iucA1 VAL 222 HA 0.05 0.25 0.93 -0.75 4.13 4.60 3iucA1 VAL 222 HB 0.03 -0.07 0.14 -0.04 2.12 2.17 3iucA1 VAL 222 HG13 0.05 -0.03 -0.19 -0.04 0.97 0.76 3iucA1 VAL 222 HG23 0.03 0.03 -0.14 -0.04 0.95 0.83 3iucA1 PHE 223 H 0.20 0.82 0.30 -0.55 8.34 9.11 3iucA1 PHE 223 HA 0.11 0.09 0.77 -0.75 4.62 4.83 3iucA1 PHE 223 HB2 0.09 0.02 -0.09 -0.04 3.15 3.13 3iucA1 PHE 223 HB3 0.07 0.02 0.19 -0.04 3.06 3.30 3iucA1 PHE 223 HD2 0.15 -0.03 -0.11 -0.04 7.28 7.24 3iucA1 PHE 223 HE2 0.03 0.02 -0.15 -0.04 7.38 7.23 3iucA1 PHE 223 HZ -0.26 -0.01 -0.11 -0.04 7.32 6.89 3iucA1 ASP 224 H -0.06 0.84 0.31 -0.55 8.40 8.94 3iucA1 ASP 224 HA 0.14 0.34 0.93 -0.75 4.63 5.29 3iucA1 ASP 224 HB2 0.03 -0.02 -0.10 -0.04 2.71 2.59 3iucA1 ASP 224 HB3 -0.00 -0.04 0.20 -0.04 2.70 2.82 3iucA1 LEU 225 H 0.17 0.68 0.34 -0.55 8.37 9.02 3iucA1 LEU 225 HA 0.18 0.24 1.08 -0.75 4.35 5.10 3iucA1 LEU 225 HB2 0.11 0.05 -0.21 -0.04 1.64 1.54 3iucA1 LEU 225 HB3 0.20 -0.02 -0.01 -0.04 1.64 1.78 3iucA1 LEU 225 HG 0.17 -0.05 -0.18 -0.04 1.64 1.53 3iucA1 LEU 225 HD13 -0.07 0.03 -0.07 -0.04 0.93 0.79 3iucA1 LEU 225 HD23 0.23 0.02 -0.18 -0.04 0.89 0.92 3iucA1 GLY 226 H 0.10 0.52 0.23 -0.55 8.43 8.73 3iucA1 GLY 226 HA2 0.11 0.03 0.76 -0.51 4.01 4.39 3iucA1 GLY 226 HA3 0.09 -0.06 0.47 -0.51 4.01 4.00 3iucA1 GLY 227 H 0.09 0.10 0.23 -0.55 8.43 8.30 3iucA1 GLY 227 HA2 0.06 0.09 0.54 -0.51 4.01 4.18 3iucA1 GLY 227 HA3 0.08 0.13 0.32 -0.51 4.01 4.02 3iucA1 GLY 228 H 0.03 -0.04 0.06 -0.55 8.43 7.94 3iucA1 GLY 228 HA2 -0.03 0.16 0.56 -0.51 4.01 4.19 3iucA1 GLY 228 HA3 0.01 0.10 0.23 -0.51 4.01 3.84 3iucA1 THR 229 H 0.03 -0.13 -0.01 -0.55 8.28 7.61 3iucA1 THR 229 HA 0.01 0.30 0.78 -0.75 4.39 4.73 3iucA1 THR 229 HB 0.03 0.05 -0.07 -0.04 4.32 4.30 3iucA1 THR 229 HG23 -0.04 0.17 -0.10 -0.04 1.22 1.21 3iucA1 PHE 230 H 0.11 0.56 0.27 -0.55 8.34 8.73 3iucA1 PHE 230 HA -0.08 0.25 1.12 -0.75 4.62 5.16 3iucA1 PHE 230 HB2 -0.04 0.08 0.01 -0.04 3.15 3.15 3iucA1 PHE 230 HB3 -0.06 -0.13 0.30 -0.04 3.06 3.14 3iucA1 PHE 230 HD2 -0.18 0.07 -0.02 -0.04 7.28 7.11 3iucA1 PHE 230 HE2 -1.03 0.03 -0.08 -0.04 7.38 6.26 3iucA1 PHE 230 HZ -0.66 0.09 -0.08 -0.04 7.32 6.63 3iucA1 ASP 231 H -0.08 0.65 0.31 -0.55 8.40 8.74 3iucA1 ASP 231 HA -0.32 0.28 1.08 -0.75 4.63 4.91 3iucA1 ASP 231 HB2 -0.06 -0.07 0.14 -0.04 2.71 2.67 3iucA1 ASP 231 HB3 -0.06 0.02 0.01 -0.04 2.70 2.63 3iucA1 VAL 232 H -0.43 0.76 0.33 -0.55 8.24 8.36 3iucA1 VAL 232 HA -0.21 0.34 1.09 -0.75 4.13 4.60 3iucA1 VAL 232 HB -0.23 -0.04 -0.14 -0.04 2.12 1.66 3iucA1 VAL 232 HG13 0.00 0.01 -0.18 -0.04 0.97 0.76 3iucA1 VAL 232 HG23 -0.75 -0.02 -0.22 -0.04 0.95 -0.09 3iucA1 SER 233 H -0.02 0.61 0.30 -0.55 8.46 8.81 3iucA1 SER 233 HA -0.01 0.27 1.10 -0.75 4.49 5.09 3iucA1 SER 233 HB2 0.00 -0.06 0.09 -0.04 3.95 3.94 3iucA1 SER 233 HB3 0.01 0.05 -0.06 -0.04 3.93 3.89 3iucA1 LEU 234 H 0.02 0.60 0.30 -0.55 8.37 8.74 3iucA1 LEU 234 HA 0.03 0.33 1.15 -0.75 4.35 5.11 3iucA1 LEU 234 HB2 0.04 -0.03 -0.01 -0.04 1.64 1.60 3iucA1 LEU 234 HB3 0.03 -0.08 0.15 -0.04 1.64 1.70 3iucA1 LEU 234 HG 0.05 0.06 -0.10 -0.04 1.64 1.60 3iucA1 LEU 234 HD13 0.08 0.01 -0.20 -0.04 0.93 0.78 3iucA1 LEU 234 HD23 0.03 0.01 -0.24 -0.04 0.89 0.65 3iucA1 LEU 235 H 0.03 0.85 0.37 -0.55 8.37 9.07 3iucA1 LEU 235 HA 0.05 0.19 1.10 -0.75 4.35 4.93 3iucA1 LEU 235 HB2 0.06 -0.02 0.05 -0.04 1.64 1.68 3iucA1 LEU 235 HB3 0.11 0.04 -0.12 -0.04 1.64 1.62 3iucA1 LEU 235 HG 0.06 0.01 -0.20 -0.04 1.64 1.47 3iucA1 LEU 235 HD13 0.18 -0.04 -0.36 -0.04 0.93 0.67 3iucA1 LEU 235 HD23 0.05 -0.04 -0.30 -0.04 0.89 0.56 3iucA1 THR 236 H 0.02 0.56 0.40 -0.55 8.28 8.71 3iucA1 THR 236 HA -0.03 0.36 1.31 -0.75 4.39 5.27 3iucA1 THR 236 HB -0.02 0.07 0.12 -0.04 4.32 4.44 3iucA1 THR 236 HG23 0.00 -0.00 -0.02 -0.04 1.22 1.16 3iucA1 ILE 237 H -0.10 0.69 0.41 -0.55 8.25 8.70 3iucA1 ILE 237 HA -0.35 0.28 0.93 -0.75 4.18 4.28 3iucA1 ILE 237 HB -0.23 0.03 0.07 -0.04 1.89 1.72 3iucA1 ILE 237 HG12 -0.23 -0.05 -0.52 -0.04 1.49 0.65 3iucA1 ILE 237 HG13 -0.12 0.08 -0.17 -0.04 1.21 0.96 3iucA1 ILE 237 HG23 -0.93 0.00 -0.12 -0.04 0.93 -0.16 3iucA1 ILE 237 HD13 -0.14 -0.01 -0.18 -0.04 0.88 0.51 3iucA1 ASP 238 H -0.26 0.22 -0.00 -0.55 8.40 7.81 3iucA1 ASP 238 HA -0.09 0.26 0.67 -0.75 4.63 4.73 3iucA1 ASP 238 HB2 -0.07 0.01 -0.38 -0.04 2.71 2.23 3iucA1 ASP 238 HB3 -0.05 -0.02 0.18 -0.04 2.70 2.77 3iucA1 ASN 239 H -0.09 0.29 0.08 -0.55 8.53 8.26 3iucA1 ASN 239 HA -0.04 0.04 0.32 -0.75 4.76 4.32 3iucA1 ASN 239 HB2 -0.02 0.12 -0.19 -0.04 2.88 2.74 3iucA1 ASN 239 HB3 -0.01 0.05 0.17 -0.04 2.79 2.96 3iucA1 ASN 239 HD21 -0.02 -0.01 -0.04 -0.04 7.03 6.92 3iucA1 ASN 239 HD22 -0.02 0.07 -0.08 -0.04 7.74 7.67 3iucA1 GLY 240 H -0.12 0.09 -0.17 -0.55 8.43 7.69 3iucA1 GLY 240 HA2 0.18 0.02 0.24 -0.51 4.01 3.93 3iucA1 GLY 240 HA3 0.08 0.16 0.55 -0.51 4.01 4.29 3iucA1 VAL 241 H -0.06 0.26 -0.64 -0.55 8.24 7.25 3iucA1 VAL 241 HA 0.11 0.13 0.84 -0.75 4.13 4.46 3iucA1 VAL 241 HB -0.02 0.17 0.14 -0.04 2.12 2.37 3iucA1 VAL 241 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.79 3iucA1 VAL 241 HG23 0.02 0.01 -0.10 -0.04 0.95 0.85 3iucA1 PHE 242 H 0.34 0.23 0.07 -0.55 8.34 8.43 3iucA1 PHE 242 HA 0.00 0.22 0.89 -0.75 4.62 4.99 3iucA1 PHE 242 HB2 0.00 0.00 0.07 -0.04 3.15 3.18 3iucA1 PHE 242 HB3 0.00 -0.06 -0.11 -0.04 3.06 2.85 3iucA1 PHE 242 HD2 0.00 0.06 -0.23 -0.04 7.28 7.07 3iucA1 PHE 242 HE2 0.01 0.00 -0.18 -0.04 7.38 7.17 3iucA1 PHE 242 HZ 0.02 -0.04 -0.38 -0.04 7.32 6.88 3iucA1 GLU 243 H 0.06 0.75 0.30 -0.55 8.60 9.17 3iucA1 GLU 243 HA 0.07 0.12 0.74 -0.75 4.29 4.47 3iucA1 GLU 243 HB2 0.03 0.04 -0.10 -0.04 2.09 2.02 3iucA1 GLU 243 HB3 0.02 -0.01 0.14 -0.04 1.99 2.10 3iucA1 GLU 243 HG2 0.03 0.01 -0.41 -0.04 2.34 1.94 3iucA1 GLU 243 HG3 0.03 0.01 0.01 -0.04 2.34 2.35 3iucA1 VAL 244 H 0.05 0.18 0.06 -0.55 8.24 7.99 3iucA1 VAL 244 HA 0.05 0.10 0.82 -0.75 4.13 4.34 3iucA1 VAL 244 HB 0.03 0.06 0.16 -0.04 2.12 2.33 3iucA1 VAL 244 HG13 0.03 -0.01 -0.17 -0.04 0.97 0.77 3iucA1 VAL 244 HG23 0.03 -0.02 -0.02 -0.04 0.95 0.90 3iucA1 VAL 245 H 0.03 0.52 0.36 -0.55 8.24 8.60 3iucA1 VAL 245 HA 0.02 0.06 0.38 -0.75 4.13 3.84 3iucA1 VAL 245 HB 0.03 -0.01 0.12 -0.04 2.12 2.22 3iucA1 VAL 245 HG13 0.02 0.02 -0.05 -0.04 0.97 0.92 3iucA1 VAL 245 HG23 0.02 -0.01 -0.01 -0.04 0.95 0.91 3iucA1 ALA 246 H 0.02 0.29 0.25 -0.55 8.40 8.42 3iucA1 ALA 246 HA 0.02 0.16 0.70 -0.75 4.34 4.46 3iucA1 ALA 246 HB3 0.02 0.05 -0.06 -0.04 1.41 1.38 3iucA1 THR 247 H 0.01 0.30 0.23 -0.55 8.28 8.27 3iucA1 THR 247 HA -0.01 0.26 1.10 -0.75 4.39 4.99 3iucA1 THR 247 HB 0.04 -0.05 0.13 -0.04 4.32 4.40 3iucA1 THR 247 HG23 0.04 0.00 -0.28 -0.04 1.22 0.94 3iucA1 ASN 248 H -0.09 0.66 0.45 -0.55 8.53 9.00 3iucA1 ASN 248 HA -0.08 0.08 0.47 -0.75 4.76 4.48 3iucA1 ASN 248 HB2 -0.05 0.08 -0.38 -0.04 2.88 2.49 3iucA1 ASN 248 HB3 -0.11 0.00 -0.02 -0.04 2.79 2.63 3iucA1 ASN 248 HD21 -0.02 -0.02 0.08 -0.04 7.03 7.02 3iucA1 ASN 248 HD22 -0.02 0.11 0.06 -0.04 7.74 7.85 3iucA1 GLY 249 H -0.12 0.30 0.27 -0.55 8.43 8.33 3iucA1 GLY 249 HA2 -0.46 0.01 0.31 -0.51 4.01 3.36 3iucA1 GLY 249 HA3 -0.36 0.33 0.90 -0.51 4.01 4.38 3iucA1 ASP 250 H -0.01 0.45 0.28 -0.55 8.40 8.58 3iucA1 ASP 250 HA 0.03 0.15 0.83 -0.75 4.63 4.88 3iucA1 ASP 250 HB2 0.22 -0.02 0.22 -0.04 2.71 3.09 3iucA1 ASP 250 HB3 0.10 -0.04 0.07 -0.04 2.70 2.80 3iucA1 THR 251 H 0.02 0.23 0.11 -0.55 8.28 8.09 3iucA1 THR 251 HA -0.09 0.04 0.23 -0.75 4.39 3.81 3iucA1 THR 251 HB -0.19 0.04 0.06 -0.04 4.32 4.19 3iucA1 THR 251 HG23 -0.13 0.01 0.02 -0.04 1.22 1.08 3iucA1 HIS 252 H 0.14 -0.01 -0.29 -0.55 8.41 7.71 3iucA1 HIS 252 HA 0.00 0.41 1.01 -0.75 4.63 5.30 3iucA1 HIS 252 HB2 -0.04 -0.03 0.04 -0.04 3.26 3.19 3iucA1 HIS 252 HB3 -0.06 0.02 0.19 -0.04 3.20 3.31 3iucA1 HIS 252 HD2 0.01 0.02 -0.01 -0.04 6.97 6.94 3iucA1 HIS 252 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.66 3iucA1 LEU 253 H 0.06 0.31 -0.15 -0.55 8.37 8.05 3iucA1 LEU 253 HA -0.04 0.15 0.86 -0.75 4.35 4.57 3iucA1 LEU 253 HB2 0.05 0.01 -0.05 -0.04 1.64 1.61 3iucA1 LEU 253 HB3 0.11 -0.01 0.08 -0.04 1.64 1.78 3iucA1 LEU 253 HG -0.01 -0.02 -0.34 -0.04 1.64 1.23 3iucA1 LEU 253 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.86 3iucA1 LEU 253 HD23 0.07 0.03 -0.09 -0.04 0.89 0.86 3iucA1 GLY 254 H -0.23 0.22 0.04 -0.55 8.43 7.91 3iucA1 GLY 254 HA2 -0.14 0.21 0.22 -0.51 4.01 3.79 3iucA1 GLY 254 HA3 -0.10 -0.18 -0.41 -0.51 4.01 2.81 3iucA1 GLY 255 H -0.07 0.49 0.33 -0.55 8.43 8.65 3iucA1 GLY 255 HA2 -0.04 0.06 0.35 -0.51 4.01 3.87 3iucA1 GLY 255 HA3 0.05 0.02 0.34 -0.51 4.01 3.92 3iucA1 GLU 256 H -0.08 0.73 -0.03 -0.55 8.60 8.67 3iucA1 GLU 256 HA 0.00 0.03 0.45 -0.75 4.29 4.02 3iucA1 GLU 256 HB2 -0.05 0.03 0.08 -0.04 2.09 2.11 3iucA1 GLU 256 HB3 -0.02 0.03 -0.03 -0.04 1.99 1.93 3iucA1 GLU 256 HG2 -0.01 0.01 0.00 -0.04 2.34 2.31 3iucA1 GLU 256 HG3 0.00 -0.10 0.04 -0.04 2.34 2.23 3iucA1 ASP 257 H -0.27 0.40 -0.17 -0.55 8.40 7.81 3iucA1 ASP 257 HA -0.07 0.09 0.50 -0.75 4.63 4.39 3iucA1 ASP 257 HB2 -0.41 0.10 0.15 -0.04 2.71 2.52 3iucA1 ASP 257 HB3 -0.10 0.01 0.04 -0.04 2.70 2.61 3iucA1 PHE 258 H -0.48 0.26 -0.13 -0.55 8.34 7.44 3iucA1 PHE 258 HA -0.06 0.06 0.50 -0.75 4.62 4.37 3iucA1 PHE 258 HB2 0.27 0.10 0.06 -0.04 3.15 3.54 3iucA1 PHE 258 HB3 0.12 0.02 0.04 -0.04 3.06 3.19 3iucA1 PHE 258 HD2 0.09 -0.01 -0.07 -0.04 7.28 7.26 3iucA1 PHE 258 HE2 0.11 -0.01 -0.18 -0.04 7.38 7.27 3iucA1 PHE 258 HZ 0.09 0.03 -0.22 -0.04 7.32 7.18 3iucA1 ASP 259 H 0.14 0.39 -0.19 -0.55 8.40 8.19 3iucA1 ASP 259 HA 0.20 0.04 0.33 -0.75 4.63 4.45 3iucA1 ASP 259 HB2 0.06 0.16 0.14 -0.04 2.71 3.03 3iucA1 ASP 259 HB3 0.08 -0.04 -0.00 -0.04 2.70 2.69 3iucA1 GLN 260 H 0.05 0.30 -0.40 -0.55 8.47 7.88 3iucA1 GLN 260 HA 0.04 -0.02 0.35 -0.75 4.36 3.97 3iucA1 GLN 260 HB2 0.01 0.02 0.11 -0.04 2.15 2.25 3iucA1 GLN 260 HB3 -0.00 0.10 0.26 -0.04 2.02 2.34 3iucA1 GLN 260 HG2 -0.02 0.01 0.01 -0.04 2.40 2.36 3iucA1 GLN 260 HG3 -0.00 0.02 -0.20 -0.04 2.39 2.17 3iucA1 GLN 260 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 3iucA1 GLN 260 HE22 -0.01 0.03 -0.04 -0.04 7.69 7.64 3iucA1 ARG 261 H 0.04 0.56 0.02 -0.55 8.46 8.52 3iucA1 ARG 261 HA -0.00 0.01 0.52 -0.75 4.34 4.11 3iucA1 ARG 261 HB2 -0.04 0.07 0.05 -0.04 1.90 1.95 3iucA1 ARG 261 HB3 -0.09 0.03 -0.09 -0.04 1.80 1.62 3iucA1 ARG 261 HG2 -0.02 0.04 0.10 -0.04 1.67 1.75 3iucA1 ARG 261 HG3 -0.11 0.02 0.10 -0.04 1.67 1.65 3iucA1 ARG 261 HD2 -0.07 0.10 0.13 -0.04 3.22 3.33 3iucA1 ARG 261 HD3 -0.03 -0.07 0.09 -0.04 3.22 3.17 3iucA1 VAL 262 H 0.10 0.40 -0.37 -0.55 8.24 7.82 3iucA1 VAL 262 HA 0.03 0.03 0.49 -0.75 4.13 3.93 3iucA1 VAL 262 HB 0.21 0.16 0.12 -0.04 2.12 2.57 3iucA1 VAL 262 HG13 0.32 -0.02 -0.12 -0.04 0.97 1.11 3iucA1 VAL 262 HG23 0.28 0.02 -0.01 -0.04 0.95 1.20 3iucA1 MET 263 H 0.11 0.53 -0.05 -0.55 8.47 8.51 3iucA1 MET 263 HA 0.16 -0.01 0.34 -0.75 4.52 4.26 3iucA1 MET 263 HB2 0.06 0.13 0.18 -0.04 2.15 2.48 3iucA1 MET 263 HB3 0.06 -0.06 -0.03 -0.04 2.03 1.95 3iucA1 MET 263 HG2 0.08 0.30 0.01 -0.04 2.63 2.97 3iucA1 MET 263 HG3 0.05 -0.04 -0.07 -0.04 2.56 2.46 3iucA1 MET 263 HE3 0.02 0.04 0.01 -0.04 2.10 2.12 3iucA1 GLU 264 H 0.06 0.64 -0.06 -0.55 8.60 8.70 3iucA1 GLU 264 HA 0.05 -0.03 0.46 -0.75 4.29 4.02 3iucA1 GLU 264 HB2 0.03 0.17 0.17 -0.04 2.09 2.42 3iucA1 GLU 264 HB3 0.03 -0.02 -0.06 -0.04 1.99 1.90 3iucA1 GLU 264 HG2 0.02 0.07 0.05 -0.04 2.34 2.45 3iucA1 GLU 264 HG3 0.01 -0.00 0.02 -0.04 2.34 2.32 3iucA1 HIS 265 H 0.09 0.47 -0.23 -0.55 8.41 8.20 3iucA1 HIS 265 HA -0.06 0.01 0.44 -0.75 4.63 4.26 3iucA1 HIS 265 HB2 -0.15 0.05 0.16 -0.04 3.26 3.28 3iucA1 HIS 265 HB3 -0.29 0.16 0.20 -0.04 3.20 3.23 3iucA1 HIS 265 HD2 -1.31 0.00 -0.08 -0.04 6.97 5.54 3iucA1 HIS 265 HE1 -0.08 -0.00 0.00 -0.04 7.75 7.62 3iucA1 PHE 266 H 0.12 0.49 -0.24 -0.55 8.34 8.16 3iucA1 PHE 266 HA -0.05 0.04 0.25 -0.75 4.62 4.10 3iucA1 PHE 266 HB2 0.07 0.11 0.10 -0.04 3.15 3.39 3iucA1 PHE 266 HB3 0.17 -0.05 -0.06 -0.04 3.06 3.08 3iucA1 PHE 266 HD2 0.13 0.02 -0.07 -0.04 7.28 7.32 3iucA1 PHE 266 HE2 0.14 -0.01 -0.09 -0.04 7.38 7.39 3iucA1 PHE 266 HZ 0.17 -0.02 -0.20 -0.04 7.32 7.23 3iucA1 ILE 267 H 0.15 0.67 0.01 -0.55 8.25 8.52 3iucA1 ILE 267 HA 0.16 -0.01 0.45 -0.75 4.18 4.03 3iucA1 ILE 267 HB 0.07 0.10 0.16 -0.04 1.89 2.18 3iucA1 ILE 267 HG12 0.05 -0.09 -0.01 -0.04 1.49 1.39 3iucA1 ILE 267 HG13 0.08 0.16 0.07 -0.04 1.21 1.49 3iucA1 ILE 267 HG23 0.04 -0.04 -0.05 -0.04 0.93 0.83 3iucA1 ILE 267 HD13 0.04 -0.02 -0.11 -0.04 0.88 0.74 3iucA1 LYS 268 H 0.05 0.54 -0.12 -0.55 8.42 8.33 3iucA1 LYS 268 HA 0.05 0.01 0.55 -0.75 4.32 4.18 3iucA1 LYS 268 HB2 0.01 -0.04 0.10 -0.04 1.87 1.90 3iucA1 LYS 268 HB3 0.02 -0.03 0.10 -0.04 1.79 1.85 3iucA1 LYS 268 HG2 -0.01 0.29 0.17 -0.04 1.46 1.87 3iucA1 LYS 268 HG3 -0.03 -0.00 -0.07 -0.04 1.46 1.32 3iucA1 LYS 268 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.64 3iucA1 LYS 268 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 3iucA1 LYS 268 HE2 0.02 -0.05 0.01 -0.04 2.99 2.93 3iucA1 LYS 268 HE3 0.02 0.08 -0.03 -0.04 2.99 3.01 3iucA1 LEU 269 H -0.03 0.49 -0.11 -0.55 8.37 8.17 3iucA1 LEU 269 HA -0.02 0.02 0.58 -0.75 4.35 4.18 3iucA1 LEU 269 HB2 -0.28 0.12 0.14 -0.04 1.64 1.58 3iucA1 LEU 269 HB3 0.14 0.08 0.10 -0.04 1.64 1.91 3iucA1 LEU 269 HG 0.04 -0.02 -0.06 -0.04 1.64 1.56 3iucA1 LEU 269 HD13 -0.04 -0.01 0.05 -0.04 0.93 0.89 3iucA1 LEU 269 HD23 0.11 -0.01 -0.03 -0.04 0.89 0.92 3iucA1 TYR 270 H 0.28 0.51 -0.23 -0.55 8.29 8.30 3iucA1 TYR 270 HA 0.08 0.01 0.47 -0.75 4.56 4.36 3iucA1 TYR 270 HB2 0.29 0.12 0.15 -0.04 3.06 3.58 3iucA1 TYR 270 HB3 0.15 0.05 0.17 -0.04 2.98 3.31 3iucA1 TYR 270 HD2 0.12 0.05 -0.08 -0.04 7.15 7.20 3iucA1 TYR 270 HE2 0.16 -0.01 -0.01 -0.04 6.85 6.96 3iucA1 LYS 271 H 0.16 0.39 0.00 -0.55 8.42 8.42 3iucA1 LYS 271 HA 0.03 0.08 0.21 -0.75 4.32 3.88 3iucA1 LYS 271 HB2 0.06 -0.01 0.14 -0.04 1.87 2.02 3iucA1 LYS 271 HB3 0.03 0.10 0.12 -0.04 1.79 2.01 3iucA1 LYS 271 HG2 0.02 0.01 -0.17 -0.04 1.46 1.27 3iucA1 LYS 271 HG3 0.02 0.02 -0.34 -0.04 1.46 1.12 3iucA1 LYS 271 HD2 0.02 -0.02 -0.08 -0.04 1.69 1.57 3iucA1 LYS 271 HD3 0.03 -0.08 -0.02 -0.04 1.68 1.56 3iucA1 LYS 271 HE2 0.02 0.00 -0.00 -0.04 2.99 2.97 3iucA1 LYS 271 HE3 0.01 0.03 -0.04 -0.04 2.99 2.95 3iucA1 LYS 272 H 0.01 0.50 -0.19 -0.55 8.42 8.19 3iucA1 LYS 272 HA -0.01 -0.02 0.25 -0.75 4.32 3.79 3iucA1 LYS 272 HB2 -0.00 -0.02 0.13 -0.04 1.87 1.93 3iucA1 LYS 272 HB3 -0.01 0.10 0.17 -0.04 1.79 2.01 3iucA1 LYS 272 HG2 -0.02 0.02 -0.25 -0.04 1.46 1.17 3iucA1 LYS 272 HG3 -0.01 -0.04 0.03 -0.04 1.46 1.40 3iucA1 LYS 272 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 3iucA1 LYS 272 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.59 3iucA1 LYS 272 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.93 3iucA1 LYS 272 HE3 -0.00 0.01 0.02 -0.04 2.99 2.98 3iucA1 LYS 273 H -0.08 0.35 -0.35 -0.55 8.42 7.79 3iucA1 LYS 273 HA -0.06 0.09 0.62 -0.75 4.32 4.21 3iucA1 LYS 273 HB2 -0.19 0.01 0.15 -0.04 1.87 1.80 3iucA1 LYS 273 HB3 -0.10 -0.06 0.08 -0.04 1.79 1.66 3iucA1 LYS 273 HG2 -0.04 -0.01 0.03 -0.04 1.46 1.39 3iucA1 LYS 273 HG3 -0.06 0.01 0.05 -0.04 1.46 1.42 3iucA1 LYS 273 HD2 -0.05 -0.02 0.03 -0.04 1.69 1.60 3iucA1 LYS 273 HD3 -0.03 -0.02 -0.00 -0.04 1.68 1.58 3iucA1 LYS 273 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 3iucA1 LYS 273 HE3 -0.05 -0.01 0.02 -0.04 2.99 2.92 3iucA1 THR 274 H -0.22 0.59 0.18 -0.55 8.28 8.28 3iucA1 THR 274 HA -0.11 0.16 0.66 -0.75 4.39 4.34 3iucA1 THR 274 HB -0.15 -0.04 0.14 -0.04 4.32 4.23 3iucA1 THR 274 HG23 -0.55 0.00 0.04 -0.04 1.22 0.67 3iucA1 GLY 275 H -0.06 0.55 -0.09 -0.55 8.43 8.28 3iucA1 GLY 275 HA2 -0.01 0.06 0.30 -0.51 4.01 3.85 3iucA1 GLY 275 HA3 -0.00 0.05 0.56 -0.51 4.01 4.10 3iucA1 LYS 276 H -0.03 0.08 -0.43 -0.55 8.42 7.48 3iucA1 LYS 276 HA 0.07 0.10 0.53 -0.75 4.32 4.27 3iucA1 LYS 276 HB2 0.18 -0.02 -0.06 -0.04 1.87 1.93 3iucA1 LYS 276 HB3 0.09 -0.04 -0.12 -0.04 1.79 1.68 3iucA1 LYS 276 HG2 0.18 0.02 -0.14 -0.04 1.46 1.47 3iucA1 LYS 276 HG3 0.08 0.21 -0.15 -0.04 1.46 1.56 3iucA1 LYS 276 HD2 0.25 0.00 -0.03 -0.04 1.69 1.88 3iucA1 LYS 276 HD3 0.62 -0.07 -0.10 -0.04 1.68 2.09 3iucA1 LYS 276 HE2 0.12 0.05 -0.02 -0.04 2.99 3.10 3iucA1 LYS 276 HE3 0.13 0.01 0.00 -0.04 2.99 3.09 3iucA1 ASP 277 H -0.00 0.23 0.17 -0.55 8.40 8.25 3iucA1 ASP 277 HA -0.00 0.19 0.97 -0.75 4.63 5.03 3iucA1 ASP 277 HB2 0.01 0.09 0.06 -0.04 2.71 2.83 3iucA1 ASP 277 HB3 0.00 0.05 0.16 -0.04 2.70 2.88 3iucA1 VAL 278 H -0.09 0.21 0.10 -0.55 8.24 7.91 3iucA1 VAL 278 HA -0.47 0.17 0.48 -0.75 4.13 3.55 3iucA1 VAL 278 HB -0.39 -0.02 0.06 -0.04 2.12 1.72 3iucA1 VAL 278 HG13 -0.59 0.04 -0.20 -0.04 0.97 0.17 3iucA1 VAL 278 HG23 -0.04 0.02 -0.09 -0.04 0.95 0.81 3iucA1 ARG 279 H -0.05 0.11 -0.10 -0.55 8.46 7.87 3iucA1 ARG 279 HA -0.02 0.07 0.18 -0.75 4.34 3.82 3iucA1 ARG 279 HB2 -0.00 0.01 0.02 -0.04 1.90 1.88 3iucA1 ARG 279 HB3 0.01 0.07 -0.01 -0.04 1.80 1.83 3iucA1 ARG 279 HG2 0.01 0.03 0.02 -0.04 1.67 1.68 3iucA1 ARG 279 HG3 -0.00 -0.11 0.05 -0.04 1.67 1.57 3iucA1 ARG 279 HD2 0.01 0.01 -0.01 -0.04 3.22 3.18 3iucA1 ARG 279 HD3 0.01 0.04 -0.02 -0.04 3.22 3.22 3iucA1 LYS 280 H -0.00 0.10 -0.21 -0.55 8.42 7.76 3iucA1 LYS 280 HA 0.01 0.18 0.66 -0.75 4.32 4.42 3iucA1 ASP 281 H -0.00 0.49 -0.34 -0.55 8.40 8.00 3iucA1 ASP 281 HA 0.03 0.14 0.87 -0.75 4.63 4.91 3iucA1 ASP 281 HB2 0.18 0.04 0.07 -0.04 2.71 2.96 3iucA1 ASP 281 HB3 0.03 0.11 0.27 -0.04 2.70 3.06 3iucA1 ASN 282 H 0.01 0.31 0.11 -0.55 8.53 8.42 3iucA1 ASN 282 HA 0.00 0.09 0.30 -0.75 4.76 4.40 3iucA1 ASN 282 HB2 0.01 -0.00 0.12 -0.04 2.88 2.97 3iucA1 ASN 282 HB3 0.02 0.03 0.04 -0.04 2.79 2.84 3iucA1 ASN 282 HD21 0.03 0.03 0.05 -0.04 7.03 7.10 3iucA1 ASN 282 HD22 0.03 0.00 0.07 -0.04 7.74 7.79 3iucA1 ARG 283 H -0.01 0.08 -0.18 -0.55 8.46 7.80 3iucA1 ARG 283 HA -0.01 0.10 0.57 -0.75 4.34 4.24 3iucA1 ARG 283 HB2 -0.02 -0.04 0.08 -0.04 1.90 1.88 3iucA1 ARG 283 HB3 -0.02 0.10 -0.08 -0.04 1.80 1.75 3iucA1 ARG 283 HG2 -0.01 0.04 0.01 -0.04 1.67 1.67 3iucA1 ARG 283 HG3 -0.00 0.02 0.03 -0.04 1.67 1.67 3iucA1 ARG 283 HD2 0.00 -0.03 -0.15 -0.04 3.22 3.01 3iucA1 ARG 283 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 3iucA1 ALA 284 H -0.07 0.10 -0.12 -0.55 8.40 7.76 3iucA1 ALA 284 HA -0.19 0.16 0.58 -0.75 4.34 4.14 3iucA1 ALA 284 HB3 -0.52 0.04 0.13 -0.04 1.41 1.01 3iucA1 VAL 285 H -0.06 0.68 0.00 -0.55 8.24 8.32 3iucA1 VAL 285 HA 0.01 -0.02 0.24 -0.75 4.13 3.60 3iucA1 VAL 285 HB -0.01 0.07 0.09 -0.04 2.12 2.24 3iucA1 VAL 285 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.78 3iucA1 VAL 285 HG23 -0.02 0.07 -0.04 -0.04 0.95 0.92 3iucA1 GLN 286 H -0.00 0.50 -0.28 -0.55 8.47 8.14 3iucA1 GLN 286 HA -0.00 -0.01 0.40 -0.75 4.36 4.00 3iucA1 GLN 286 HB2 -0.01 -0.06 0.08 -0.04 2.15 2.12 3iucA1 GLN 286 HB3 0.00 0.05 0.10 -0.04 2.02 2.13 3iucA1 GLN 286 HG2 0.00 -0.04 0.03 -0.04 2.40 2.35 3iucA1 GLN 286 HG3 -0.00 0.11 0.17 -0.04 2.39 2.63 3iucA1 GLN 286 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.88 3iucA1 GLN 286 HE22 0.00 0.03 0.06 -0.04 7.69 7.75 3iucA1 LYS 287 H 0.02 0.49 -0.18 -0.55 8.42 8.19 3iucA1 LYS 287 HA 0.00 0.03 0.66 -0.75 4.32 4.25 3iucA1 LYS 287 HB2 0.12 0.18 0.15 -0.04 1.87 2.27 3iucA1 LYS 287 HB3 0.05 -0.08 0.04 -0.04 1.79 1.76 3iucA1 LYS 287 HG2 0.02 -0.07 0.07 -0.04 1.46 1.44 3iucA1 LYS 287 HG3 0.02 0.13 0.14 -0.04 1.46 1.71 3iucA1 LYS 287 HD2 0.08 0.03 0.04 -0.04 1.69 1.80 3iucA1 LYS 287 HD3 0.07 -0.03 -0.01 -0.04 1.68 1.67 3iucA1 LYS 287 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 3iucA1 LYS 287 HE3 0.00 0.02 -0.06 -0.04 2.99 2.92 3iucA1 LEU 288 H 0.03 0.45 -0.34 -0.55 8.37 7.96 3iucA1 LEU 288 HA -0.24 0.04 0.38 -0.75 4.35 3.77 3iucA1 LEU 288 HB2 -0.03 0.03 -0.02 -0.04 1.64 1.58 3iucA1 LEU 288 HB3 -0.02 0.19 0.16 -0.04 1.64 1.93 3iucA1 LEU 288 HG -0.11 -0.04 -0.23 -0.04 1.64 1.22 3iucA1 LEU 288 HD13 -0.82 -0.01 -0.07 -0.04 0.93 -0.01 3iucA1 LEU 288 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.72 3iucA1 ARG 289 H -0.01 0.60 0.09 -0.55 8.46 8.58 3iucA1 ARG 289 HA 0.01 -0.01 0.37 -0.75 4.34 3.95 3iucA1 ARG 289 HB2 0.01 0.04 0.10 -0.04 1.90 2.00 3iucA1 ARG 289 HB3 -0.01 0.08 0.18 -0.04 1.80 2.02 3iucA1 ARG 289 HG2 -0.00 0.00 -0.21 -0.04 1.67 1.42 3iucA1 ARG 289 HG3 0.01 -0.06 -0.00 -0.04 1.67 1.58 3iucA1 ARG 289 HD2 -0.01 0.03 -0.02 -0.04 3.22 3.19 3iucA1 ARG 289 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.09 3iucA1 ARG 290 H -0.02 0.54 -0.32 -0.55 8.46 8.11 3iucA1 ARG 290 HA -0.02 -0.03 0.36 -0.75 4.34 3.90 3iucA1 ARG 290 HB2 -0.02 0.07 0.16 -0.04 1.90 2.06 3iucA1 ARG 290 HB3 -0.02 0.13 0.16 -0.04 1.80 2.02 3iucA1 ARG 290 HG2 -0.02 -0.06 -0.11 -0.04 1.67 1.44 3iucA1 ARG 290 HG3 -0.02 -0.04 0.04 -0.04 1.67 1.60 3iucA1 ARG 290 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.12 3iucA1 ARG 290 HD3 -0.02 0.00 0.03 -0.04 3.22 3.19 3iucA1 GLU 291 H -0.06 0.49 -0.24 -0.55 8.60 8.25 3iucA1 GLU 291 HA -0.04 0.03 0.57 -0.75 4.29 4.10 3iucA1 GLU 291 HB2 -0.15 0.08 0.07 -0.04 2.09 2.05 3iucA1 GLU 291 HB3 -0.08 -0.09 0.07 -0.04 1.99 1.84 3iucA1 GLU 291 HG2 -0.07 0.22 0.10 -0.04 2.34 2.56 3iucA1 GLU 291 HG3 -0.10 0.00 -0.05 -0.04 2.34 2.16 3iucA1 VAL 292 H -0.04 0.66 -0.12 -0.55 8.24 8.20 3iucA1 VAL 292 HA 0.04 0.01 0.46 -0.75 4.13 3.88 3iucA1 VAL 292 HB 0.04 0.08 0.14 -0.04 2.12 2.35 3iucA1 VAL 292 HG13 0.14 0.01 -0.11 -0.04 0.97 0.97 3iucA1 VAL 292 HG23 0.09 0.02 -0.11 -0.04 0.95 0.92 3iucA1 GLU 293 H 0.02 0.79 -0.03 -0.55 8.60 8.83 3iucA1 GLU 293 HA 0.04 -0.05 0.41 -0.75 4.29 3.94 3iucA1 GLU 293 HB2 0.03 -0.02 0.08 -0.04 2.09 2.13 3iucA1 GLU 293 HB3 0.01 0.21 0.17 -0.04 1.99 2.33 3iucA1 GLU 293 HG2 0.02 -0.01 -0.05 -0.04 2.34 2.27 3iucA1 GLU 293 HG3 0.02 0.02 -0.26 -0.04 2.34 2.08 3iucA1 LYS 294 H -0.01 0.54 -0.10 -0.55 8.42 8.29 3iucA1 LYS 294 HA -0.01 -0.02 0.44 -0.75 4.32 3.97 3iucA1 ALA 295 H -0.02 0.61 -0.27 -0.55 8.40 8.18 3iucA1 ALA 295 HA -0.04 -0.03 0.26 -0.75 4.34 3.79 3iucA1 ALA 295 HB3 0.00 0.01 0.05 -0.04 1.41 1.44 3iucA1 LYS 296 H -0.06 0.73 -0.07 -0.55 8.42 8.46 3iucA1 LYS 296 HA -0.54 -0.03 0.27 -0.75 4.32 3.27 3iucA1 LYS 296 HB2 -0.12 -0.03 0.01 -0.04 1.87 1.69 3iucA1 LYS 296 HB3 -0.02 0.13 0.12 -0.04 1.79 1.98 3iucA1 LYS 296 HG2 -0.01 0.03 -0.39 -0.04 1.46 1.04 3iucA1 LYS 296 HG3 -0.18 -0.04 -0.11 -0.04 1.46 1.09 3iucA1 LYS 296 HD2 0.45 -0.06 -0.07 -0.04 1.69 1.97 3iucA1 LYS 296 HD3 0.32 -0.01 -0.12 -0.04 1.68 1.83 3iucA1 LYS 296 HE2 0.11 0.07 -0.03 -0.04 2.99 3.09 3iucA1 LYS 296 HE3 0.13 -0.02 -0.10 -0.04 2.99 2.96 3iucA1 ARG 297 H -0.05 0.52 -0.23 -0.55 8.46 8.14 3iucA1 ARG 297 HA -0.04 -0.04 0.27 -0.75 4.34 3.78 3iucA1 ARG 297 HB2 -0.03 0.15 0.17 -0.04 1.90 2.15 3iucA1 ARG 297 HB3 -0.03 -0.05 0.02 -0.04 1.80 1.70 3iucA1 ARG 297 HG2 0.00 -0.10 -0.01 -0.04 1.67 1.52 3iucA1 ARG 297 HG3 0.01 0.12 0.04 -0.04 1.67 1.79 3iucA1 ARG 297 HD2 -0.00 0.04 -0.11 -0.04 3.22 3.11 3iucA1 ARG 297 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 3iucA1 ALA 298 H -0.06 0.57 -0.13 -0.55 8.40 8.23 3iucA1 ALA 298 HA -0.04 -0.01 0.31 -0.75 4.34 3.84 3iucA1 ALA 298 HB3 -0.04 0.02 0.10 -0.04 1.41 1.45 3iucA1 LEU 299 H -0.14 0.58 -0.23 -0.55 8.37 8.02 3iucA1 LEU 299 HA -0.10 0.10 0.32 -0.75 4.35 3.91 3iucA1 LEU 299 HB2 -0.38 0.08 0.05 -0.04 1.64 1.35 3iucA1 LEU 299 HB3 -0.17 -0.12 0.10 -0.04 1.64 1.41 3iucA1 LEU 299 HG -0.12 0.19 -0.16 -0.04 1.64 1.52 3iucA1 LEU 299 HD13 -0.12 -0.03 -0.32 -0.04 0.93 0.42 3iucA1 LEU 299 HD23 -0.03 -0.03 -0.43 -0.04 0.89 0.36 3iucA1 SER 300 H -0.10 0.51 -0.49 -0.55 8.46 7.84 3iucA1 SER 300 HA -0.07 -0.00 0.84 -0.75 4.49 4.51 3iucA1 SER 300 HB2 -0.04 0.22 0.13 -0.04 3.95 4.21 3iucA1 SER 300 HB3 -0.03 0.05 0.11 -0.04 3.93 4.01 3iucA1 SER 301 H -0.06 0.66 0.09 -0.55 8.46 8.60 3iucA1 SER 301 HA -0.04 0.13 0.57 -0.75 4.49 4.40 3iucA1 SER 301 HB2 -0.01 -0.07 0.23 -0.04 3.95 4.06 3iucA1 SER 301 HB3 -0.02 0.06 -0.00 -0.04 3.93 3.92 3iucA1 GLN 302 H -0.08 0.33 0.18 -0.55 8.47 8.35 3iucA1 GLN 302 HA 0.07 0.12 0.63 -0.75 4.36 4.42 3iucA1 GLN 302 HB2 -0.01 0.01 -0.18 -0.04 2.15 1.94 3iucA1 GLN 302 HB3 0.03 -0.11 0.16 -0.04 2.02 2.06 3iucA1 GLN 302 HG2 0.01 0.09 -0.05 -0.04 2.40 2.41 3iucA1 GLN 302 HG3 -0.01 0.06 -0.32 -0.04 2.39 2.07 3iucA1 GLN 302 HE21 -0.01 -0.04 0.02 -0.04 6.97 6.90 3iucA1 GLN 302 HE22 -0.01 0.03 -0.02 -0.04 7.69 7.66 3iucA1 HIS 303 H 0.19 0.15 0.17 -0.55 8.41 8.38 3iucA1 HIS 303 HA 0.01 0.21 0.79 -0.75 4.63 4.89 3iucA1 HIS 303 HB2 0.01 0.04 0.13 -0.04 3.26 3.40 3iucA1 HIS 303 HB3 0.02 -0.09 0.19 -0.04 3.20 3.27 3iucA1 HIS 303 HD2 0.02 -0.09 0.04 -0.04 6.97 6.89 3iucA1 HIS 303 HE1 0.00 0.06 -0.08 -0.04 7.75 7.69 3iucA1 GLN 304 H 0.06 0.21 -0.01 -0.55 8.47 8.18 3iucA1 GLN 304 HA 0.05 0.26 0.68 -0.75 4.36 4.60 3iucA1 GLN 304 HB2 0.05 0.00 -0.04 -0.04 2.15 2.12 3iucA1 GLN 304 HB3 0.06 0.02 -0.13 -0.04 2.02 1.93 3iucA1 GLN 304 HG2 0.05 -0.08 -0.07 -0.04 2.40 2.27 3iucA1 GLN 304 HG3 0.03 0.02 -0.17 -0.04 2.39 2.23 3iucA1 GLN 304 HE21 0.02 0.02 -0.07 -0.04 6.97 6.90 3iucA1 GLN 304 HE22 0.02 0.00 -0.08 -0.04 7.69 7.59 3iucA1 ALA 305 H 0.04 0.60 0.24 -0.55 8.40 8.74 3iucA1 ALA 305 HA 0.01 0.12 0.74 -0.75 4.34 4.45 3iucA1 ALA 305 HB3 -0.01 0.03 -0.02 -0.04 1.41 1.36 3iucA1 ARG 306 H 0.01 0.18 0.09 -0.55 8.46 8.19 3iucA1 ARG 306 HA 0.01 0.10 0.77 -0.75 4.34 4.47 3iucA1 ARG 306 HB2 -0.00 0.01 0.12 -0.04 1.90 1.99 3iucA1 ARG 306 HB3 -0.00 0.04 -0.03 -0.04 1.80 1.77 3iucA1 ARG 306 HG2 0.01 -0.03 -0.10 -0.04 1.67 1.52 3iucA1 ARG 306 HG3 0.01 -0.00 0.03 -0.04 1.67 1.66 3iucA1 ARG 306 HD2 0.00 0.01 -0.05 -0.04 3.22 3.14 3iucA1 ARG 306 HD3 0.01 0.01 -0.05 -0.04 3.22 3.14 3iucA1 ILE 307 H -0.01 0.65 0.35 -0.55 8.25 8.70 3iucA1 ILE 307 HA -0.03 0.14 0.87 -0.75 4.18 4.41 3iucA1 ILE 307 HB -0.03 -0.03 0.15 -0.04 1.89 1.94 3iucA1 ILE 307 HG12 -0.02 0.08 -0.15 -0.04 1.49 1.35 3iucA1 ILE 307 HG13 0.00 0.00 -0.07 -0.04 1.21 1.10 3iucA1 ILE 307 HG23 -0.19 -0.01 -0.19 -0.04 0.93 0.50 3iucA1 ILE 307 HD13 -0.07 -0.02 -0.13 -0.04 0.88 0.63 3iucA1 GLU 308 H -0.01 0.29 0.07 -0.55 8.60 8.40 3iucA1 GLU 308 HA 0.06 0.36 1.02 -0.75 4.29 4.97 3iucA1 GLU 308 HB2 0.00 -0.00 0.04 -0.04 2.09 2.08 3iucA1 GLU 308 HB3 0.01 -0.01 -0.05 -0.04 1.99 1.90 3iucA1 GLU 308 HG2 -0.00 0.03 0.01 -0.04 2.34 2.34 3iucA1 GLU 308 HG3 -0.01 -0.04 -0.27 -0.04 2.34 1.98 3iucA1 ILE 309 H 0.06 0.63 0.28 -0.55 8.25 8.68 3iucA1 ILE 309 HA 0.01 0.14 0.69 -0.75 4.18 4.27 3iucA1 ILE 309 HB -0.08 -0.09 0.02 -0.04 1.89 1.70 3iucA1 ILE 309 HG12 -0.09 0.09 -0.11 -0.04 1.49 1.34 3iucA1 ILE 309 HG13 -0.15 -0.14 -0.76 -0.04 1.21 0.12 3iucA1 ILE 309 HG23 0.11 0.05 -0.12 -0.04 0.93 0.93 3iucA1 ILE 309 HD13 -0.59 -0.01 -0.21 -0.04 0.88 0.03 3iucA1 GLU 310 H 0.05 0.19 0.07 -0.55 8.60 8.35 3iucA1 GLU 310 HA 0.08 0.03 0.70 -0.75 4.29 4.34 3iucA1 GLU 310 HB2 0.04 0.04 0.07 -0.04 2.09 2.19 3iucA1 GLU 310 HB3 0.04 0.03 -0.02 -0.04 1.99 2.01 3iucA1 GLU 310 HG2 0.03 -0.07 -0.10 -0.04 2.34 2.16 3iucA1 GLU 310 HG3 0.03 0.04 -0.01 -0.04 2.34 2.36 3iucA1 SER 311 H 0.10 0.12 -0.03 -0.55 8.46 8.10 3iucA1 SER 311 HA 0.10 0.03 -0.08 -0.75 4.49 3.79 3iucA1 SER 311 HB2 0.05 0.13 0.05 -0.04 3.95 4.13 3iucA1 SER 311 HB3 0.03 -0.08 0.03 -0.04 3.93 3.88 3iucA1 PHE 312 H 0.29 0.43 -0.12 -0.55 8.34 8.39 3iucA1 PHE 312 HA 0.01 0.09 0.15 -0.75 4.62 4.11 3iucA1 PHE 312 HB2 0.06 -0.02 -0.11 -0.04 3.15 3.04 3iucA1 PHE 312 HB3 0.12 0.21 -0.01 -0.04 3.06 3.34 3iucA1 PHE 312 HD2 -0.20 0.06 -0.14 -0.04 7.28 6.96 3iucA1 PHE 312 HE2 -0.72 0.06 -0.11 -0.04 7.38 6.56 3iucA1 PHE 312 HZ -0.41 -0.04 -0.16 -0.04 7.32 6.67 3iucA1 TYR 313 H 0.21 0.44 -0.08 -0.55 8.29 8.31 3iucA1 TYR 313 HA -0.19 0.08 0.74 -0.75 4.56 4.44 3iucA1 TYR 313 HB2 -0.72 0.04 -0.35 -0.04 3.06 1.99 3iucA1 TYR 313 HB3 0.03 0.03 -0.06 -0.04 2.98 2.94 3iucA1 TYR 313 HD2 -0.06 0.01 -0.07 -0.04 7.15 7.00 3iucA1 TYR 313 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.75 3iucA1 GLU 314 H -0.41 0.18 0.06 -0.55 8.60 7.88 3iucA1 GLU 314 HA -0.20 0.05 0.32 -0.75 4.29 3.70 3iucA1 GLU 314 HB2 -0.27 0.09 -0.15 -0.04 2.09 1.72 3iucA1 GLU 314 HB3 -0.14 0.04 0.21 -0.04 1.99 2.07 3iucA1 GLU 314 HG2 -0.32 0.02 0.07 -0.04 2.34 2.07 3iucA1 GLU 314 HG3 -1.02 -0.07 -0.03 -0.04 2.34 1.19 3iucA1 GLY 315 H -0.03 0.07 -0.44 -0.55 8.43 7.48 3iucA1 GLY 315 HA2 0.02 -0.02 0.24 -0.51 4.01 3.74 3iucA1 GLY 315 HA3 0.01 0.17 0.40 -0.51 4.01 4.08 3iucA1 GLU 316 H 0.11 0.56 -0.46 -0.55 8.60 8.27 3iucA1 GLU 316 HA 0.12 0.11 0.74 -0.75 4.29 4.50 3iucA1 GLU 316 HB2 0.15 0.05 0.07 -0.04 2.09 2.32 3iucA1 GLU 316 HB3 0.33 0.03 0.08 -0.04 1.99 2.39 3iucA1 GLU 316 HG2 0.28 0.21 -0.02 -0.04 2.34 2.76 3iucA1 GLU 316 HG3 0.13 -0.15 0.16 -0.04 2.34 2.44 3iucA1 ASP 317 H 0.14 0.15 0.21 -0.55 8.40 8.35 3iucA1 ASP 317 HA 0.22 0.02 0.74 -0.75 4.63 4.85 3iucA1 ASP 317 HB2 0.08 0.02 0.08 -0.04 2.71 2.86 3iucA1 ASP 317 HB3 0.09 0.09 0.15 -0.04 2.70 2.98 3iucA1 PHE 318 H 0.15 0.61 0.33 -0.55 8.34 8.88 3iucA1 PHE 318 HA 0.10 0.17 0.80 -0.75 4.62 4.93 3iucA1 PHE 318 HB2 -0.93 0.02 -0.07 -0.04 3.15 2.14 3iucA1 PHE 318 HB3 -0.59 -0.06 0.10 -0.04 3.06 2.47 3iucA1 PHE 318 HD2 -0.61 -0.00 -0.28 -0.04 7.28 6.35 3iucA1 PHE 318 HE2 -0.31 0.03 -0.11 -0.04 7.38 6.95 3iucA1 PHE 318 HZ -0.96 -0.03 -0.12 -0.04 7.32 6.18 3iucA1 SER 319 H -0.53 0.27 0.08 -0.55 8.46 7.74 3iucA1 SER 319 HA -0.12 0.33 0.89 -0.75 4.49 4.84 3iucA1 SER 319 HB2 -0.05 -0.01 -0.14 -0.04 3.95 3.71 3iucA1 SER 319 HB3 -0.11 -0.01 0.04 -0.04 3.93 3.81 3iucA1 GLU 320 H -0.15 0.64 0.28 -0.55 8.60 8.82 3iucA1 GLU 320 HA -0.11 0.10 0.60 -0.75 4.29 4.14 3iucA1 GLU 320 HB2 -0.35 -0.04 -0.07 -0.04 2.09 1.60 3iucA1 GLU 320 HB3 0.10 0.05 0.02 -0.04 1.99 2.12 3iucA1 GLU 320 HG2 -0.94 -0.09 -0.61 -0.04 2.34 0.65 3iucA1 GLU 320 HG3 -0.29 -0.02 -0.12 -0.04 2.34 1.87 3iucA1 THR 321 H 0.04 0.20 0.16 -0.55 8.28 8.13 3iucA1 THR 321 HA 0.05 0.22 1.09 -0.75 4.39 4.99 3iucA1 THR 321 HB 0.05 -0.01 0.07 -0.04 4.32 4.39 3iucA1 THR 321 HG23 0.05 -0.01 -0.27 -0.04 1.22 0.95 3iucA1 LEU 322 H 0.12 0.68 0.30 -0.55 8.37 8.92 3iucA1 LEU 322 HA 0.24 0.09 0.85 -0.75 4.35 4.77 3iucA1 LEU 322 HB2 0.37 0.01 0.01 -0.04 1.64 1.99 3iucA1 LEU 322 HB3 0.14 0.00 0.10 -0.04 1.64 1.84 3iucA1 LEU 322 HG 0.16 0.13 -0.19 -0.04 1.64 1.70 3iucA1 LEU 322 HD13 0.17 -0.02 -0.03 -0.04 0.93 1.00 3iucA1 LEU 322 HD23 0.25 -0.00 -0.09 -0.04 0.89 1.00 3iucA1 THR 323 H 0.10 0.10 0.14 -0.55 8.28 8.07 3iucA1 THR 323 HA 0.07 0.34 0.93 -0.75 4.39 4.98 3iucA1 THR 323 HB 0.08 0.02 0.23 -0.04 4.32 4.60 3iucA1 THR 323 HG23 0.06 0.04 0.00 -0.04 1.22 1.29 3iucA1 ARG 324 H 0.07 0.67 0.30 -0.55 8.46 8.94 3iucA1 ARG 324 HA 0.10 0.12 0.63 -0.75 4.34 4.44 3iucA1 ARG 324 HB2 -0.11 0.16 0.25 -0.04 1.90 2.16 3iucA1 ARG 324 HB3 0.01 -0.07 0.14 -0.04 1.80 1.84 3iucA1 ARG 324 HG2 0.07 -0.13 -0.08 -0.04 1.67 1.50 3iucA1 ARG 324 HG3 0.06 0.07 0.11 -0.04 1.67 1.87 3iucA1 ARG 324 HD2 -0.15 -0.06 -0.01 -0.04 3.22 2.96 3iucA1 ARG 324 HD3 -0.05 -0.10 0.03 -0.04 3.22 3.06 3iucA1 ALA 325 H 0.08 0.15 -0.01 -0.55 8.40 8.07 3iucA1 ALA 325 HA 0.05 0.09 0.34 -0.75 4.34 4.06 3iucA1 ALA 325 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 3iucA1 LYS 326 H 0.05 0.03 -0.27 -0.55 8.42 7.68 3iucA1 LYS 326 HA -0.06 0.07 0.41 -0.75 4.32 3.98 3iucA1 LYS 326 HB2 -0.01 0.01 0.11 -0.04 1.87 1.94 3iucA1 LYS 326 HB3 0.03 -0.03 0.15 -0.04 1.79 1.89 3iucA1 LYS 326 HG2 -0.12 0.04 0.04 -0.04 1.46 1.38 3iucA1 LYS 326 HG3 -0.21 0.03 -0.13 -0.04 1.46 1.11 3iucA1 LYS 326 HD2 -0.65 0.03 0.02 -0.04 1.69 1.06 3iucA1 LYS 326 HD3 -0.22 -0.07 0.13 -0.04 1.68 1.48 3iucA1 LYS 326 HE2 -0.07 -0.03 0.03 -0.04 2.99 2.88 3iucA1 LYS 326 HE3 -0.11 0.04 0.02 -0.04 2.99 2.90 3iucA1 PHE 327 H 0.18 0.49 -0.20 -0.55 8.34 8.26 3iucA1 PHE 327 HA -0.06 0.02 0.46 -0.75 4.62 4.28 3iucA1 PHE 327 HB2 0.02 0.02 0.05 -0.04 3.15 3.20 3iucA1 PHE 327 HB3 0.01 0.12 0.17 -0.04 3.06 3.33 3iucA1 PHE 327 HD2 0.05 0.01 -0.07 -0.04 7.28 7.23 3iucA1 PHE 327 HE2 0.13 -0.01 -0.12 -0.04 7.38 7.34 3iucA1 PHE 327 HZ 0.21 -0.05 -0.09 -0.04 7.32 7.35 3iucA1 GLU 328 H 0.07 0.61 -0.12 -0.55 8.60 8.61 3iucA1 GLU 328 HA -0.19 0.02 0.43 -0.75 4.29 3.80 3iucA1 GLU 328 HB2 0.02 0.10 0.09 -0.04 2.09 2.26 3iucA1 GLU 328 HB3 0.05 -0.04 0.01 -0.04 1.99 1.96 3iucA1 GLU 328 HG2 0.19 -0.09 -0.02 -0.04 2.34 2.37 3iucA1 GLU 328 HG3 0.18 0.16 0.02 -0.04 2.34 2.67 3iucA1 GLU 329 H -0.09 0.51 -0.12 -0.55 8.60 8.36 3iucA1 GLU 329 HA -0.11 0.01 0.41 -0.75 4.29 3.85 3iucA1 GLU 329 HB2 -0.07 0.07 0.11 -0.04 2.09 2.17 3iucA1 GLU 329 HB3 -0.12 0.05 0.19 -0.04 1.99 2.07 3iucA1 GLU 329 HG2 -0.10 -0.02 -0.08 -0.04 2.34 2.10 3iucA1 GLU 329 HG3 -0.06 -0.02 0.02 -0.04 2.34 2.24 3iucA1 LEU 330 H -0.22 0.65 -0.10 -0.55 8.37 8.15 3iucA1 LEU 330 HA -0.19 0.05 0.42 -0.75 4.35 3.87 3iucA1 LEU 330 HB2 -0.24 0.09 0.04 -0.04 1.64 1.49 3iucA1 LEU 330 HB3 -0.18 -0.05 -0.03 -0.04 1.64 1.34 3iucA1 LEU 330 HG -0.33 0.01 0.07 -0.04 1.64 1.35 3iucA1 LEU 330 HD13 -0.42 -0.02 -0.07 -0.04 0.93 0.39 3iucA1 LEU 330 HD23 -0.27 0.00 0.03 -0.04 0.89 0.62 3iucA1 ASN 331 H -0.51 0.33 -0.57 -0.55 8.53 7.24 3iucA1 ASN 331 HA -0.42 0.11 0.84 -0.75 4.76 4.53 3iucA1 ASN 331 HB2 -1.56 0.18 0.09 -0.04 2.88 1.54 3iucA1 ASN 331 HB3 -1.75 -0.16 0.13 -0.04 2.79 0.96 3iucA1 ASN 331 HD21 -0.36 0.02 -0.02 -0.04 7.03 6.63 3iucA1 ASN 331 HD22 -1.11 0.60 0.08 -0.04 7.74 7.27 3iucA1 MET 332 H -0.28 0.45 -0.22 -0.55 8.47 7.87 3iucA1 MET 332 HA -0.16 0.06 0.27 -0.75 4.52 3.93 3iucA1 MET 332 HB2 -0.13 0.23 0.23 -0.04 2.15 2.45 3iucA1 MET 332 HB3 -0.10 -0.08 0.12 -0.04 2.03 1.92 3iucA1 MET 332 HG2 -0.04 -0.04 -0.10 -0.04 2.63 2.40 3iucA1 MET 332 HG3 -0.04 -0.03 0.02 -0.04 2.56 2.47 3iucA1 MET 332 HE3 -0.02 -0.01 -0.02 -0.04 2.10 2.01 3iucA1 ASP 333 H -0.13 0.14 -0.22 -0.55 8.40 7.64 3iucA1 ASP 333 HA -0.02 0.11 0.35 -0.75 4.63 4.32 3iucA1 ASP 333 HB2 -0.02 0.03 -0.10 -0.04 2.71 2.58 3iucA1 ASP 333 HB3 -0.03 0.04 0.02 -0.04 2.70 2.70 3iucA1 LEU 334 H -0.12 0.13 -0.15 -0.55 8.37 7.68 3iucA1 LEU 334 HA 0.05 0.06 0.49 -0.75 4.35 4.20 3iucA1 LEU 334 HB2 -0.09 0.10 0.10 -0.04 1.64 1.71 3iucA1 LEU 334 HB3 0.29 -0.03 -0.03 -0.04 1.64 1.83 3iucA1 LEU 334 HG -0.03 -0.02 0.01 -0.04 1.64 1.56 3iucA1 LEU 334 HD13 0.05 -0.00 -0.05 -0.04 0.93 0.88 3iucA1 LEU 334 HD23 0.03 0.00 -0.03 -0.04 0.89 0.85 3iucA1 PHE 335 H -0.14 0.63 -0.21 -0.55 8.34 8.06 3iucA1 PHE 335 HA -0.13 -0.01 0.23 -0.75 4.62 3.96 3iucA1 PHE 335 HB2 -0.15 0.19 0.05 -0.04 3.15 3.20 3iucA1 PHE 335 HB3 -0.15 -0.03 -0.10 -0.04 3.06 2.75 3iucA1 PHE 335 HD2 -0.39 -0.01 -0.15 -0.04 7.28 6.69 3iucA1 PHE 335 HE2 -1.70 -0.04 -0.09 -0.04 7.38 5.51 3iucA1 PHE 335 HZ -0.72 0.01 -0.08 -0.04 7.32 6.49 3iucA1 ARG 336 H 0.07 0.54 -0.01 -0.55 8.46 8.52 3iucA1 ARG 336 HA 0.06 0.04 0.41 -0.75 4.34 4.09 3iucA1 ARG 336 HB2 0.03 0.04 0.13 -0.04 1.90 2.06 3iucA1 ARG 336 HB3 0.04 -0.04 -0.05 -0.04 1.80 1.71 3iucA1 ARG 336 HG2 0.03 -0.02 0.04 -0.04 1.67 1.68 3iucA1 ARG 336 HG3 0.04 0.02 0.07 -0.04 1.67 1.75 3iucA1 ARG 336 HD2 -0.00 0.03 -0.13 -0.04 3.22 3.08 3iucA1 ARG 336 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.13 3iucA1 SER 337 H 0.06 0.49 -0.43 -0.55 8.46 8.04 3iucA1 SER 337 HA 0.06 0.03 0.45 -0.75 4.49 4.27 3iucA1 SER 337 HB2 0.06 -0.09 0.14 -0.04 3.95 4.02 3iucA1 SER 337 HB3 0.04 0.11 0.13 -0.04 3.93 4.17 3iucA1 THR 338 H 0.06 0.48 -0.54 -0.55 8.28 7.74 3iucA1 THR 338 HA 0.08 0.02 0.63 -0.75 4.39 4.37 3iucA1 THR 338 HB -0.47 -0.10 0.02 -0.04 4.32 3.73 3iucA1 THR 338 HG23 -0.14 0.04 -0.02 -0.04 1.22 1.05 3iucA1 MET 339 H 0.08 0.54 -0.20 -0.55 8.47 8.35 3iucA1 MET 339 HA -0.03 0.05 0.47 -0.75 4.52 4.26 3iucA1 MET 339 HB2 0.08 0.14 0.12 -0.04 2.15 2.45 3iucA1 MET 339 HB3 0.09 -0.06 0.08 -0.04 2.03 2.10 3iucA1 MET 339 HG2 0.06 0.06 0.09 -0.04 2.63 2.79 3iucA1 MET 339 HG3 0.12 0.00 0.06 -0.04 2.56 2.70 3iucA1 MET 339 HE3 0.07 -0.01 -0.31 -0.04 2.10 1.82 3iucA1 LYS 340 H 0.09 0.29 -0.42 -0.55 8.42 7.83 3iucA1 LYS 340 HA 0.07 0.04 0.21 -0.75 4.32 3.89 3iucA1 LYS 340 HB2 0.07 0.15 0.11 -0.04 1.87 2.16 3iucA1 LYS 340 HB3 0.05 -0.04 -0.02 -0.04 1.79 1.74 3iucA1 LYS 340 HG2 0.05 -0.01 0.01 -0.04 1.46 1.47 3iucA1 LYS 340 HG3 0.06 -0.01 0.00 -0.04 1.46 1.47 3iucA1 LYS 340 HD2 0.05 0.05 0.06 -0.04 1.69 1.81 3iucA1 LYS 340 HD3 0.04 -0.02 0.01 -0.04 1.68 1.67 3iucA1 LYS 340 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.96 3iucA1 LYS 340 HE3 0.05 0.01 -0.01 -0.04 2.99 3.00 3iucA1 PRO 341 HA 0.00 0.07 0.45 -0.51 4.44 4.45 3iucA1 PRO 341 HB2 -0.11 0.08 -0.13 -0.04 2.28 2.09 3iucA1 PRO 341 HB3 -0.12 -0.11 0.01 -0.04 2.02 1.76 3iucA1 PRO 341 HG2 0.24 0.00 -0.04 -0.04 2.03 2.19 3iucA1 PRO 341 HG3 0.06 0.07 -0.02 -0.04 2.03 2.09 3iucA1 PRO 341 HD2 0.25 0.27 -0.21 -0.04 3.68 3.95 3iucA1 PRO 341 HD3 0.12 0.17 0.08 -0.04 3.65 3.98 3iucA1 VAL 342 H 0.04 0.30 -0.51 -0.55 8.24 7.52 3iucA1 VAL 342 HA 0.01 0.01 0.36 -0.75 4.13 3.76 3iucA1 VAL 342 HB -0.46 0.16 0.12 -0.04 2.12 1.90 3iucA1 VAL 342 HG13 -0.40 -0.00 -0.18 -0.04 0.97 0.35 3iucA1 VAL 342 HG23 0.18 0.04 -0.03 -0.04 0.95 1.10 3iucA1 GLN 343 H -0.03 0.55 0.02 -0.55 8.47 8.46 3iucA1 GLN 343 HA 0.22 0.02 0.39 -0.75 4.36 4.23 3iucA1 GLN 343 HB2 0.24 0.05 0.13 -0.04 2.15 2.53 3iucA1 GLN 343 HB3 0.10 0.08 0.09 -0.04 2.02 2.25 3iucA1 GLN 343 HG2 0.09 -0.00 0.00 -0.04 2.40 2.45 3iucA1 GLN 343 HG3 0.08 -0.04 -0.06 -0.04 2.39 2.34 3iucA1 GLN 343 HE21 -0.10 0.00 0.03 -0.04 6.97 6.87 3iucA1 GLN 343 HE22 0.04 0.01 0.02 -0.04 7.69 7.72 3iucA1 LYS 344 H 0.04 0.47 -0.40 -0.55 8.42 7.97 3iucA1 LYS 344 HA 0.03 0.00 0.35 -0.75 4.32 3.95 3iucA1 LYS 344 HB2 0.02 0.07 0.08 -0.04 1.87 2.01 3iucA1 LYS 344 HB3 0.01 0.07 0.12 -0.04 1.79 1.94 3iucA1 LYS 344 HG2 0.00 -0.03 0.01 -0.04 1.46 1.40 3iucA1 LYS 344 HG3 0.01 -0.01 -0.06 -0.04 1.46 1.35 3iucA1 LYS 344 HD2 0.02 -0.00 0.04 -0.04 1.69 1.71 3iucA1 LYS 344 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 3iucA1 LYS 344 HE2 0.01 0.01 0.03 -0.04 2.99 2.99 3iucA1 LYS 344 HE3 0.02 -0.05 0.08 -0.04 2.99 2.99 3iucA1 VAL 345 H 0.02 0.50 -0.21 -0.55 8.24 8.00 3iucA1 VAL 345 HA 0.02 0.03 0.38 -0.75 4.13 3.81 3iucA1 VAL 345 HB 0.02 -0.09 -0.12 -0.04 2.12 1.90 3iucA1 VAL 345 HG13 -0.03 0.06 -0.30 -0.04 0.97 0.66 3iucA1 VAL 345 HG23 0.04 0.02 -0.13 -0.04 0.95 0.84 3iucA1 LEU 346 H 0.08 0.42 -0.35 -0.55 8.37 7.97 3iucA1 LEU 346 HA 0.08 0.03 0.50 -0.75 4.35 4.21 3iucA1 LEU 346 HB2 0.11 0.08 0.04 -0.04 1.64 1.83 3iucA1 LEU 346 HB3 0.11 0.07 -0.22 -0.04 1.64 1.56 3iucA1 LEU 346 HG 0.16 0.15 -0.12 -0.04 1.64 1.80 3iucA1 LEU 346 HD13 0.27 -0.04 -0.17 -0.04 0.93 0.94 3iucA1 LEU 346 HD23 0.21 -0.01 -0.28 -0.04 0.89 0.77 3iucA1 GLU 347 H 0.06 0.55 0.00 -0.55 8.60 8.66 3iucA1 GLU 347 HA 0.03 0.05 0.58 -0.75 4.29 4.20 3iucA1 GLU 347 HB2 0.03 0.10 0.22 -0.04 2.09 2.41 3iucA1 GLU 347 HB3 0.03 -0.03 0.02 -0.04 1.99 1.96 3iucA1 GLU 347 HG2 0.03 -0.03 0.05 -0.04 2.34 2.34 3iucA1 GLU 347 HG3 0.04 0.00 0.07 -0.04 2.34 2.41 3iucA1 ASP 348 H 0.03 0.51 -0.13 -0.55 8.40 8.26 3iucA1 ASP 348 HA 0.02 0.03 0.24 -0.75 4.63 4.17 3iucA1 ASP 348 HB2 0.02 0.04 0.08 -0.04 2.71 2.80 3iucA1 ASP 348 HB3 0.02 -0.02 0.08 -0.04 2.70 2.74 3iucA1 SER 349 H 0.03 0.26 -0.51 -0.55 8.46 7.69 3iucA1 SER 349 HA 0.02 0.19 0.86 -0.75 4.49 4.81 3iucA1 SER 349 HB2 0.03 -0.05 0.07 -0.04 3.95 3.96 3iucA1 SER 349 HB3 0.03 -0.08 -0.06 -0.04 3.93 3.77 3iucA1 ASP 350 H 0.03 0.45 -0.29 -0.55 8.40 8.03 3iucA1 ASP 350 HA 0.02 0.05 0.38 -0.75 4.63 4.33 3iucA1 ASP 350 HB2 0.02 0.10 -0.20 -0.04 2.71 2.59 3iucA1 ASP 350 HB3 0.02 -0.08 0.18 -0.04 2.70 2.78 3iucA1 LEU 351 H 0.04 0.64 0.05 -0.55 8.37 8.56 3iucA1 LEU 351 HA 0.03 0.13 0.67 -0.75 4.35 4.43 3iucA1 LEU 351 HB2 0.06 -0.05 -0.10 -0.04 1.64 1.51 3iucA1 LEU 351 HB3 0.06 -0.04 0.05 -0.04 1.64 1.66 3iucA1 LEU 351 HG 0.03 0.19 -0.53 -0.04 1.64 1.29 3iucA1 LEU 351 HD13 0.04 -0.02 -0.11 -0.04 0.93 0.79 3iucA1 LEU 351 HD23 0.02 0.05 0.07 -0.04 0.89 1.00 3iucA1 LYS 352 H 0.05 0.16 0.13 -0.55 8.42 8.21 3iucA1 LYS 352 HA 0.05 0.24 0.83 -0.75 4.32 4.69 3iucA1 LYS 352 HB2 0.03 -0.01 0.05 -0.04 1.87 1.90 3iucA1 LYS 352 HB3 0.02 -0.06 0.11 -0.04 1.79 1.82 3iucA1 LYS 352 HG2 0.01 0.02 -0.02 -0.04 1.46 1.43 3iucA1 LYS 352 HG3 0.03 0.08 -0.47 -0.04 1.46 1.05 3iucA1 LYS 352 HD2 0.02 0.03 -0.09 -0.04 1.69 1.60 3iucA1 LYS 352 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.59 3iucA1 LYS 352 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 3iucA1 LYS 352 HE3 0.01 0.03 -0.08 -0.04 2.99 2.92 3iucA1 LYS 353 H 0.04 0.19 0.12 -0.55 8.42 8.22 3iucA1 LYS 353 HA 0.33 0.09 0.30 -0.75 4.32 4.29 3iucA1 LYS 353 HB2 0.23 0.09 0.05 -0.04 1.87 2.20 3iucA1 LYS 353 HB3 -0.01 0.02 0.08 -0.04 1.79 1.84 3iucA1 LYS 353 HG2 -0.08 -0.09 0.15 -0.04 1.46 1.40 3iucA1 LYS 353 HG3 -0.03 -0.02 0.05 -0.04 1.46 1.43 3iucA1 LYS 353 HD2 -0.24 -0.04 0.08 -0.04 1.69 1.45 3iucA1 LYS 353 HD3 -0.37 0.20 0.18 -0.04 1.68 1.64 3iucA1 LYS 353 HE2 -0.97 -0.07 0.05 -0.04 2.99 1.96 3iucA1 LYS 353 HE3 -0.39 -0.09 0.07 -0.04 2.99 2.54 3iucA1 SER 354 H 0.06 0.01 -0.22 -0.55 8.46 7.76 3iucA1 SER 354 HA 0.07 0.16 0.39 -0.75 4.49 4.36 3iucA1 SER 354 HB2 0.03 0.05 0.02 -0.04 3.95 4.01 3iucA1 SER 354 HB3 0.03 0.02 0.06 -0.04 3.93 4.00 3iucA1 ASP 355 H 0.07 0.27 -0.44 -0.55 8.40 7.75 3iucA1 ASP 355 HA 0.03 0.09 0.55 -0.75 4.63 4.55 3iucA1 ASP 355 HB2 0.06 0.18 0.10 -0.04 2.71 3.02 3iucA1 ASP 355 HB3 0.03 -0.01 0.11 -0.04 2.70 2.79 3iucA1 ILE 356 H 0.08 0.47 -0.36 -0.55 8.25 7.89 3iucA1 ILE 356 HA -0.00 0.07 0.66 -0.75 4.18 4.15 3iucA1 ILE 356 HB -0.00 0.18 0.15 -0.04 1.89 2.17 3iucA1 ILE 356 HG12 0.19 0.04 -0.13 -0.04 1.49 1.56 3iucA1 ILE 356 HG13 0.29 -0.07 -0.10 -0.04 1.21 1.29 3iucA1 ILE 356 HG23 -0.29 -0.04 -0.23 -0.04 0.93 0.32 3iucA1 ILE 356 HD13 0.06 -0.01 -0.26 -0.04 0.88 0.63 3iucA1 ASP 357 H -0.05 0.60 0.43 -0.55 8.40 8.84 3iucA1 ASP 357 HA -0.05 0.16 0.50 -0.75 4.63 4.49 3iucA1 ASP 357 HB2 -0.04 -0.06 0.10 -0.04 2.71 2.66 3iucA1 ASP 357 HB3 -0.04 0.00 0.10 -0.04 2.70 2.72 3iucA1 GLU 358 H -0.10 0.29 0.20 -0.55 8.60 8.45 3iucA1 GLU 358 HA -0.12 0.21 0.69 -0.75 4.29 4.30 3iucA1 GLU 358 HB2 -0.09 -0.12 -0.03 -0.04 2.09 1.81 3iucA1 GLU 358 HB3 -0.13 -0.01 -0.05 -0.04 1.99 1.76 3iucA1 GLU 358 HG2 -0.06 -0.08 -0.38 -0.04 2.34 1.78 3iucA1 GLU 358 HG3 -0.05 -0.01 -0.11 -0.04 2.34 2.12 3iucA1 ILE 359 H -0.19 0.24 0.13 -0.55 8.25 7.88 3iucA1 ILE 359 HA -0.19 0.22 0.91 -0.75 4.18 4.38 3iucA1 ILE 359 HB -0.21 -0.02 0.10 -0.04 1.89 1.72 3iucA1 ILE 359 HG12 -0.94 -0.01 -0.08 -0.04 1.49 0.42 3iucA1 ILE 359 HG13 -0.49 -0.06 -0.37 -0.04 1.21 0.25 3iucA1 ILE 359 HG23 -0.12 -0.01 -0.15 -0.04 0.93 0.61 3iucA1 ILE 359 HD13 -0.54 0.04 -0.17 -0.04 0.88 0.16 3iucA1 VAL 360 H -0.08 0.79 0.28 -0.55 8.24 8.67 3iucA1 VAL 360 HA -0.33 0.18 0.84 -0.75 4.13 4.07 3iucA1 VAL 360 HB -0.08 -0.02 0.01 -0.04 2.12 1.99 3iucA1 VAL 360 HG13 -0.07 -0.03 -0.33 -0.04 0.97 0.49 3iucA1 VAL 360 HG23 -0.39 0.01 -0.23 -0.04 0.95 0.30 3iucA1 LEU 361 H -0.09 0.31 0.09 -0.55 8.37 8.13 3iucA1 LEU 361 HA 0.15 0.24 0.96 -0.75 4.35 4.94 3iucA1 LEU 361 HB2 -0.01 0.05 0.16 -0.04 1.64 1.81 3iucA1 LEU 361 HB3 0.04 -0.00 0.03 -0.04 1.64 1.67 3iucA1 LEU 361 HG -0.10 0.06 -0.07 -0.04 1.64 1.49 3iucA1 LEU 361 HD13 -0.18 0.01 -0.03 -0.04 0.93 0.69 3iucA1 LEU 361 HD23 -0.11 -0.01 -0.19 -0.04 0.89 0.54 3iucA1 VAL 362 H 0.17 0.58 0.33 -0.55 8.24 8.78 3iucA1 VAL 362 HA 0.11 0.18 0.88 -0.75 4.13 4.54 3iucA1 VAL 362 HB 0.09 -0.13 0.05 -0.04 2.12 2.09 3iucA1 VAL 362 HG13 0.17 -0.00 -0.35 -0.04 0.97 0.74 3iucA1 VAL 362 HG23 0.09 -0.01 -0.21 -0.04 0.95 0.78 3iucA1 GLY 363 H 0.08 0.52 0.17 -0.55 8.43 8.65 3iucA1 GLY 363 HA2 0.08 -0.10 0.40 -0.51 4.01 3.88 3iucA1 GLY 363 HA3 0.11 0.07 0.66 -0.51 4.01 4.34 3iucA1 GLY 364 H 0.07 0.05 0.13 -0.55 8.43 8.13 3iucA1 GLY 364 HA2 0.03 0.03 0.24 -0.51 4.01 3.80 3iucA1 GLY 364 HA3 0.05 0.01 0.32 -0.51 4.01 3.88 3iucA1 SER 365 H 0.12 0.29 -0.20 -0.55 8.46 8.12 3iucA1 SER 365 HA 0.15 0.06 0.32 -0.75 4.49 4.26 3iucA1 SER 365 HB2 0.19 0.14 -0.13 -0.04 3.95 4.12 3iucA1 SER 365 HB3 0.36 -0.02 0.02 -0.04 3.93 4.25 3iucA1 THR 366 H 0.10 0.72 -0.30 -0.55 8.28 8.26 3iucA1 THR 366 HA 0.06 0.07 0.59 -0.75 4.39 4.35 3iucA1 THR 366 HB 0.06 -0.01 0.04 -0.04 4.32 4.38 3iucA1 THR 366 HG23 0.29 0.01 0.01 -0.04 1.22 1.49 3iucA1 ARG 367 H 0.04 0.35 -0.33 -0.55 8.46 7.97 3iucA1 ARG 367 HA -0.01 0.10 0.50 -0.75 4.34 4.19 3iucA1 ARG 367 HB2 0.01 0.05 0.08 -0.04 1.90 2.00 3iucA1 ARG 367 HB3 -0.01 0.03 0.10 -0.04 1.80 1.88 3iucA1 ARG 367 HG2 0.00 0.01 0.04 -0.04 1.67 1.68 3iucA1 ARG 367 HG3 0.02 -0.06 0.01 -0.04 1.67 1.60 3iucA1 ARG 367 HD2 0.00 0.03 0.06 -0.04 3.22 3.27 3iucA1 ARG 367 HD3 -0.01 0.04 0.02 -0.04 3.22 3.24 3iucA1 ILE 368 H -0.03 0.26 -0.53 -0.55 8.25 7.41 3iucA1 ILE 368 HA -0.03 0.19 0.45 -0.75 4.18 4.04 3iucA1 ILE 368 HB -0.26 -0.02 0.14 -0.04 1.89 1.71 3iucA1 ILE 368 HG12 0.10 0.07 -0.05 -0.04 1.49 1.57 3iucA1 ILE 368 HG13 0.05 0.04 0.03 -0.04 1.21 1.30 3iucA1 ILE 368 HG23 -0.17 -0.06 -0.13 -0.04 0.93 0.53 3iucA1 ILE 368 HD13 0.10 -0.02 -0.02 -0.04 0.88 0.90 3iucA1 PRO 369 HA -0.07 0.10 0.21 -0.51 4.44 4.17 3iucA1 PRO 369 HB2 -0.05 -0.05 0.07 -0.04 2.28 2.21 3iucA1 PRO 369 HB3 -0.04 0.04 0.10 -0.04 2.02 2.08 3iucA1 PRO 369 HG2 -0.08 0.07 0.13 -0.04 2.03 2.12 3iucA1 PRO 369 HG3 -0.05 0.21 0.21 -0.04 2.03 2.36 3iucA1 PRO 369 HD2 -0.03 0.03 0.24 -0.04 3.68 3.87 3iucA1 PRO 369 HD3 -0.05 0.26 0.46 -0.04 3.65 4.28 3iucA1 LYS 370 H -0.11 0.14 -0.17 -0.55 8.42 7.73 3iucA1 LYS 370 HA -0.09 0.08 0.47 -0.75 4.32 4.03 3iucA1 LYS 370 HB2 -0.03 0.02 0.05 -0.04 1.87 1.87 3iucA1 LYS 370 HB3 -0.41 -0.02 -0.04 -0.04 1.79 1.29 3iucA1 LYS 370 HG2 0.18 0.02 -0.07 -0.04 1.46 1.55 3iucA1 LYS 370 HG3 -0.07 -0.00 -0.19 -0.04 1.46 1.15 3iucA1 LYS 370 HD2 -0.02 -0.01 0.04 -0.04 1.69 1.65 3iucA1 LYS 370 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.64 3iucA1 LYS 370 HE2 0.05 0.02 -0.04 -0.04 2.99 2.97 3iucA1 LYS 370 HE3 0.02 0.00 -0.04 -0.04 2.99 2.92 3iucA1 ILE 371 H -0.43 0.18 -0.19 -0.55 8.25 7.27 3iucA1 ILE 371 HA -0.32 0.03 0.44 -0.75 4.18 3.57 3iucA1 ILE 371 HB -0.23 0.20 0.12 -0.04 1.89 1.93 3iucA1 ILE 371 HG12 -0.89 -0.08 0.02 -0.04 1.49 0.50 3iucA1 ILE 371 HG13 -0.27 0.06 -0.01 -0.04 1.21 0.94 3iucA1 ILE 371 HG23 -0.14 -0.01 -0.19 -0.04 0.93 0.55 3iucA1 ILE 371 HD13 -0.41 -0.02 -0.05 -0.04 0.88 0.36 3iucA1 GLN 372 H -0.16 0.50 -0.14 -0.55 8.47 8.12 3iucA1 GLN 372 HA -0.17 0.01 0.46 -0.75 4.36 3.91 3iucA1 GLN 372 HB2 -0.08 0.09 0.10 -0.04 2.15 2.22 3iucA1 GLN 372 HB3 -0.07 -0.02 0.02 -0.04 2.02 1.91 3iucA1 GLN 372 HG2 -0.09 -0.06 0.04 -0.04 2.40 2.26 3iucA1 GLN 372 HG3 -0.09 0.09 -0.01 -0.04 2.39 2.33 3iucA1 GLN 372 HE21 -0.02 -0.09 0.00 -0.04 6.97 6.82 3iucA1 GLN 372 HE22 -0.03 0.32 0.06 -0.04 7.69 8.00 3iucA1 GLN 373 H -0.10 0.64 -0.12 -0.55 8.47 8.34 3iucA1 GLN 373 HA -0.03 0.02 0.29 -0.75 4.36 3.88 3iucA1 GLN 373 HB2 -0.04 0.03 0.08 -0.04 2.15 2.18 3iucA1 GLN 373 HB3 -0.05 0.02 0.18 -0.04 2.02 2.12 3iucA1 GLN 373 HG2 -0.01 -0.03 -0.14 -0.04 2.40 2.17 3iucA1 GLN 373 HG3 -0.01 -0.01 0.01 -0.04 2.39 2.34 3iucA1 GLN 373 HE21 0.00 -0.05 -0.04 -0.04 6.97 6.84 3iucA1 GLN 373 HE22 -0.02 0.03 -0.06 -0.04 7.69 7.60 3iucA1 LEU 374 H -0.10 0.60 -0.19 -0.55 8.37 8.13 3iucA1 LEU 374 HA -0.00 -0.01 0.34 -0.75 4.35 3.93 3iucA1 LEU 374 HB2 -0.09 0.10 0.12 -0.04 1.64 1.73 3iucA1 LEU 374 HB3 -0.01 -0.06 0.02 -0.04 1.64 1.55 3iucA1 LEU 374 HG -0.04 0.12 0.02 -0.04 1.64 1.69 3iucA1 LEU 374 HD13 0.01 -0.02 -0.22 -0.04 0.93 0.65 3iucA1 LEU 374 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.82 3iucA1 VAL 375 H -0.12 0.46 -0.31 -0.55 8.24 7.72 3iucA1 VAL 375 HA -0.03 0.00 0.45 -0.75 4.13 3.80 3iucA1 VAL 375 HB -0.20 0.14 0.15 -0.04 2.12 2.17 3iucA1 VAL 375 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.77 3iucA1 VAL 375 HG23 -0.70 0.01 -0.05 -0.04 0.95 0.18 3iucA1 LYS 376 H -0.01 0.62 0.02 -0.55 8.42 8.50 3iucA1 LYS 376 HA 0.10 0.23 0.37 -0.75 4.32 4.26 3iucA1 LYS 376 HB2 -0.01 0.06 0.09 -0.04 1.87 1.98 3iucA1 LYS 376 HB3 0.01 0.02 0.12 -0.04 1.79 1.90 3iucA1 LYS 376 HG2 0.03 -0.12 -0.26 -0.04 1.46 1.07 3iucA1 LYS 376 HG3 0.02 0.21 -0.27 -0.04 1.46 1.38 3iucA1 LYS 376 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.57 3iucA1 LYS 376 HD3 -0.00 -0.05 -0.06 -0.04 1.68 1.52 3iucA1 LYS 376 HE2 0.00 0.07 -0.12 -0.04 2.99 2.90 3iucA1 LYS 376 HE3 -0.00 -0.06 -0.05 -0.04 2.99 2.84 3iucA1 GLU 377 H 0.03 0.65 -0.17 -0.55 8.60 8.56 3iucA1 GLU 377 HA 0.03 -0.04 0.30 -0.75 4.29 3.82 3iucA1 GLU 377 HB2 0.01 -0.06 0.06 -0.04 2.09 2.06 3iucA1 GLU 377 HB3 0.02 0.20 0.14 -0.04 1.99 2.31 3iucA1 GLU 377 HG2 0.01 -0.06 -0.04 -0.04 2.34 2.22 3iucA1 GLU 377 HG3 0.03 0.07 -0.22 -0.04 2.34 2.18 3iucA1 PHE 378 H 0.15 0.48 -0.24 -0.55 8.34 8.17 3iucA1 PHE 378 HA -0.12 -0.05 0.42 -0.75 4.62 4.12 3iucA1 PHE 378 HB2 -0.12 0.08 0.20 -0.04 3.15 3.27 3iucA1 PHE 378 HB3 -0.23 0.19 0.17 -0.04 3.06 3.15 3iucA1 PHE 378 HD2 -0.98 0.05 -0.18 -0.04 7.28 6.13 3iucA1 PHE 378 HE2 -0.39 -0.03 -0.05 -0.04 7.38 6.88 3iucA1 PHE 378 HZ -0.14 -0.06 -0.06 -0.04 7.32 7.02 3iucA1 PHE 379 H 0.28 0.56 -0.28 -0.55 8.34 8.35 3iucA1 PHE 379 HA 0.03 0.08 0.80 -0.75 4.62 4.77 3iucA1 PHE 379 HB2 0.07 0.12 0.11 -0.04 3.15 3.41 3iucA1 PHE 379 HB3 0.06 -0.01 0.17 -0.04 3.06 3.23 3iucA1 PHE 379 HD2 0.11 0.14 -0.02 -0.04 7.28 7.47 3iucA1 PHE 379 HE2 0.07 -0.05 -0.06 -0.04 7.38 7.30 3iucA1 PHE 379 HZ 0.07 -0.07 -0.10 -0.04 7.32 7.18 3iucA1 ASN 380 H -0.02 0.48 -0.47 -0.55 8.53 7.98 3iucA1 ASN 380 HA -0.00 0.05 0.33 -0.75 4.76 4.38 3iucA1 ASN 380 HB2 0.03 0.06 -0.16 -0.04 2.88 2.77 3iucA1 ASN 380 HB3 -0.00 -0.05 0.14 -0.04 2.79 2.84 3iucA1 ASN 380 HD21 -0.08 -0.05 -0.01 -0.04 7.03 6.84 3iucA1 ASN 380 HD22 -0.00 0.00 -0.14 -0.04 7.74 7.56 3iucA1 GLY 381 H 0.06 0.48 -0.27 -0.55 8.43 8.16 3iucA1 GLY 381 HA2 0.03 -0.08 0.14 -0.51 4.01 3.58 3iucA1 GLY 381 HA3 0.02 0.07 0.47 -0.51 4.01 4.07 3iucA1 LYS 382 H 0.09 0.49 -0.17 -0.55 8.42 8.28 3iucA1 LYS 382 HA 0.01 0.00 0.52 -0.75 4.32 4.10 3iucA1 LYS 382 HB2 0.03 0.06 0.08 -0.04 1.87 2.01 3iucA1 LYS 382 HB3 0.03 -0.05 0.07 -0.04 1.79 1.80 3iucA1 LYS 382 HG2 -0.07 0.16 -0.19 -0.04 1.46 1.32 3iucA1 LYS 382 HG3 -0.03 -0.05 0.05 -0.04 1.46 1.39 3iucA1 LYS 382 HD2 -0.08 0.05 -0.02 -0.04 1.69 1.60 3iucA1 LYS 382 HD3 -0.21 -0.16 -0.17 -0.04 1.68 1.11 3iucA1 LYS 382 HE2 -0.05 -0.04 0.03 -0.04 2.99 2.89 3iucA1 LYS 382 HE3 -0.10 0.07 -0.10 -0.04 2.99 2.81 3iucA1 GLU 383 H -0.02 0.09 0.21 -0.55 8.60 8.33 3iucA1 GLU 383 HA -0.02 0.10 0.68 -0.75 4.29 4.29 3iucA1 GLU 383 HB2 -0.02 -0.04 0.16 -0.04 2.09 2.15 3iucA1 GLU 383 HB3 -0.02 0.07 -0.06 -0.04 1.99 1.93 3iucA1 GLU 383 HG2 -0.02 0.03 0.06 -0.04 2.34 2.37 3iucA1 GLU 383 HG3 -0.01 0.00 0.01 -0.04 2.34 2.30 3iucA1 PRO 384 HA -0.12 -0.00 0.76 -0.51 4.44 4.57 3iucA1 PRO 384 HB2 -0.11 0.09 0.06 -0.04 2.28 2.28 3iucA1 PRO 384 HB3 -0.11 -0.08 0.04 -0.04 2.02 1.83 3iucA1 PRO 384 HG2 -0.06 0.07 0.07 -0.04 2.03 2.07 3iucA1 PRO 384 HG3 -0.07 -0.04 0.07 -0.04 2.03 1.95 3iucA1 PRO 384 HD2 -0.04 0.04 0.21 -0.04 3.68 3.86 3iucA1 PRO 384 HD3 -0.04 0.14 0.22 -0.04 3.65 3.93 3iucA1 SER 385 H -0.17 0.16 0.29 -0.55 8.46 8.20 3iucA1 SER 385 HA -0.05 0.05 0.50 -0.75 4.49 4.23 3iucA1 SER 385 HB2 -0.60 -0.08 0.04 -0.04 3.95 3.26 3iucA1 SER 385 HB3 -0.18 0.03 0.10 -0.04 3.93 3.83 3iucA1 ARG 386 H 0.12 0.28 0.26 -0.55 8.46 8.57 3iucA1 ARG 386 HA 0.11 0.12 0.78 -0.75 4.34 4.60 3iucA1 ARG 386 HB2 0.02 0.13 -0.13 -0.04 1.90 1.88 3iucA1 ARG 386 HB3 0.04 -0.00 -0.03 -0.04 1.80 1.76 3iucA1 ARG 386 HG2 0.03 -0.15 0.12 -0.04 1.67 1.62 3iucA1 ARG 386 HG3 0.01 0.08 0.00 -0.04 1.67 1.72 3iucA1 ARG 386 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.14 3iucA1 ARG 386 HD3 0.01 0.00 -0.00 -0.04 3.22 3.18 3iucA1 GLY 387 H 0.04 0.17 0.15 -0.55 8.43 8.24 3iucA1 GLY 387 HA2 -0.02 0.01 0.30 -0.51 4.01 3.78 3iucA1 GLY 387 HA3 -0.03 0.19 0.50 -0.51 4.01 4.16 3iucA1 ILE 388 H -0.11 0.16 -0.16 -0.55 8.25 7.58 3iucA1 ILE 388 HA -0.31 0.21 0.75 -0.75 4.18 4.07 3iucA1 ILE 388 HB -0.73 -0.02 -0.12 -0.04 1.89 0.97 3iucA1 ILE 388 HG12 -0.92 0.01 -0.36 -0.04 1.49 0.18 3iucA1 ILE 388 HG13 -1.20 -0.03 -0.34 -0.04 1.21 -0.40 3iucA1 ILE 388 HG23 -0.49 0.00 -0.08 -0.04 0.93 0.32 3iucA1 ILE 388 HD13 -0.82 0.07 -0.04 -0.04 0.88 0.04 3iucA1 ASN 389 H -0.14 0.17 0.04 -0.55 8.53 8.06 3iucA1 ASN 389 HA -0.03 0.24 0.57 -0.75 4.76 4.79 3iucA1 ASN 389 HB2 -0.03 0.15 0.06 -0.04 2.88 3.01 3iucA1 ASN 389 HB3 -0.03 -0.05 0.13 -0.04 2.79 2.80 3iucA1 ASN 389 HD21 -0.03 0.01 -0.03 -0.04 7.03 6.95 3iucA1 ASN 389 HD22 -0.02 0.10 -0.01 -0.04 7.74 7.77 3iucA1 PRO 390 HA 0.06 0.08 0.34 -0.51 4.44 4.41 3iucA1 PRO 390 HB2 0.05 -0.02 -0.32 -0.04 2.28 1.94 3iucA1 PRO 390 HB3 0.07 0.29 0.03 -0.04 2.02 2.36 3iucA1 PRO 390 HG2 0.02 -0.04 -0.03 -0.04 2.03 1.94 3iucA1 PRO 390 HG3 0.03 0.18 -0.03 -0.04 2.03 2.17 3iucA1 PRO 390 HD2 -0.00 0.07 0.23 -0.04 3.68 3.94 3iucA1 PRO 390 HD3 0.02 0.39 0.28 -0.04 3.65 4.29 3iucA1 ASP 391 H -0.00 0.23 -0.33 -0.55 8.40 7.74 3iucA1 ASP 391 HA 0.00 -0.04 0.60 -0.75 4.63 4.44 3iucA1 ASP 391 HB2 -0.04 0.08 -0.08 -0.04 2.71 2.63 3iucA1 ASP 391 HB3 -0.08 -0.01 0.05 -0.04 2.70 2.62 3iucA1 GLU 392 H 0.00 0.50 -0.32 -0.55 8.60 8.23 3iucA1 GLU 392 HA 0.02 0.18 0.78 -0.75 4.29 4.51 3iucA1 GLU 392 HB2 0.03 0.07 -0.03 -0.04 2.09 2.12 3iucA1 GLU 392 HB3 0.04 0.04 0.02 -0.04 1.99 2.05 3iucA1 GLU 392 HG2 -0.02 0.07 -0.36 -0.04 2.34 2.00 3iucA1 GLU 392 HG3 -0.01 -0.15 -0.21 -0.04 2.34 1.92 3iucA1 ALA 393 H 0.02 0.20 -0.05 -0.55 8.40 8.03 3iucA1 ALA 393 HA -0.02 0.11 0.24 -0.75 4.34 3.92 3iucA1 ALA 393 HB3 0.05 0.03 -0.07 -0.04 1.41 1.39 3iucA1 VAL 394 H 0.05 0.11 -0.29 -0.55 8.24 7.55 3iucA1 VAL 394 HA 0.04 0.12 0.23 -0.75 4.13 3.77 3iucA1 VAL 394 HB 0.02 -0.01 -0.03 -0.04 2.12 2.06 3iucA1 VAL 394 HG13 -0.01 0.01 -0.15 -0.04 0.97 0.78 3iucA1 VAL 394 HG23 0.03 0.02 -0.11 -0.04 0.95 0.85 3iucA1 ALA 395 H 0.04 0.12 -0.27 -0.55 8.40 7.74 3iucA1 ALA 395 HA 0.01 0.04 0.19 -0.75 4.34 3.83 3iucA1 ALA 395 HB3 0.02 0.05 -0.09 -0.04 1.41 1.35 3iucA1 TYR 396 H 0.15 0.25 -0.51 -0.55 8.29 7.63 3iucA1 TYR 396 HA -0.00 0.04 0.19 -0.75 4.56 4.04 3iucA1 TYR 396 HB2 -0.04 0.04 -0.06 -0.04 3.06 2.96 3iucA1 TYR 396 HB3 -0.04 0.12 0.10 -0.04 2.98 3.13 3iucA1 TYR 396 HD2 -0.03 -0.03 -0.21 -0.04 7.15 6.84 3iucA1 TYR 396 HE2 -0.01 0.07 0.01 -0.04 6.85 6.88 3iucA1 GLY 397 H 0.17 0.51 -0.15 -0.55 8.43 8.41 3iucA1 GLY 397 HA2 0.12 0.04 0.25 -0.51 4.01 3.90 3iucA1 GLY 397 HA3 0.07 0.24 0.24 -0.51 4.01 4.05 3iucA1 ALA 398 H 0.02 0.45 -0.38 -0.55 8.40 7.94 3iucA1 ALA 398 HA -0.03 -0.00 0.29 -0.75 4.34 3.84 3iucA1 ALA 398 HB3 -0.01 0.03 -0.07 -0.04 1.41 1.31 3iucA1 ALA 399 H -0.02 0.61 -0.31 -0.55 8.40 8.13 3iucA1 ALA 399 HA -0.01 0.01 0.22 -0.75 4.34 3.81 3iucA1 ALA 399 HB3 -0.06 0.03 -0.15 -0.04 1.41 1.18 3iucA1 VAL 400 H -0.05 0.41 -0.33 -0.55 8.24 7.72 3iucA1 VAL 400 HA -0.25 0.03 0.37 -0.75 4.13 3.52 3iucA1 VAL 400 HB -0.03 0.11 0.08 -0.04 2.12 2.24 3iucA1 VAL 400 HG13 -0.13 -0.01 -0.19 -0.04 0.97 0.61 3iucA1 VAL 400 HG23 0.03 0.04 -0.06 -0.04 0.95 0.92 3iucA1 GLN 401 H -0.07 0.45 -0.15 -0.55 8.47 8.15 3iucA1 GLN 401 HA -0.11 0.03 0.40 -0.75 4.36 3.93 3iucA1 GLN 401 HB2 -0.07 0.04 0.06 -0.04 2.15 2.13 3iucA1 GLN 401 HB3 -0.06 0.04 -0.00 -0.04 2.02 1.96 3iucA1 GLN 401 HG2 -0.08 -0.04 -0.07 -0.04 2.40 2.18 3iucA1 GLN 401 HG3 -0.06 -0.01 -0.04 -0.04 2.39 2.25 3iucA1 GLN 401 HE21 -0.04 0.03 -0.04 -0.04 6.97 6.87 3iucA1 GLN 401 HE22 -0.05 0.01 -0.04 -0.04 7.69 7.57 3iucA1 ALA 402 H -0.05 0.65 -0.12 -0.55 8.40 8.34 3iucA1 ALA 402 HA -0.02 -0.06 0.33 -0.75 4.34 3.84 3iucA1 ALA 402 HB3 -0.00 0.04 -0.25 -0.04 1.41 1.16 3iucA1 GLY 403 H -0.12 0.40 -0.44 -0.55 8.43 7.72 3iucA1 GLY 403 HA2 -0.00 0.20 0.50 -0.51 4.01 4.19 3iucA1 GLY 403 HA3 -0.23 -0.02 0.30 -0.51 4.01 3.55 3iucA1 VAL 404 H -0.19 0.35 -0.07 -0.55 8.24 7.77 3iucA1 VAL 404 HA -0.11 0.03 0.54 -0.75 4.13 3.83 3iucA1 VAL 404 HB -0.10 0.05 0.17 -0.04 2.12 2.21 3iucA1 VAL 404 HG13 -0.05 -0.02 -0.13 -0.04 0.97 0.72 3iucA1 VAL 404 HG23 -0.16 0.04 -0.00 -0.04 0.95 0.78 3iucA1 LEU 405 H -0.06 0.68 -0.02 -0.55 8.37 8.43 3iucA1 LEU 405 HA -0.03 -0.02 0.42 -0.75 4.35 3.96 3iucA1 LEU 405 HB2 -0.02 0.06 0.01 -0.04 1.64 1.65 3iucA1 LEU 405 HB3 -0.01 -0.06 0.01 -0.04 1.64 1.53 3iucA1 LEU 405 HG -0.04 0.12 -0.00 -0.04 1.64 1.68 3iucA1 LEU 405 HD13 -0.02 -0.04 -0.15 -0.04 0.93 0.68 3iucA1 LEU 405 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.76 3iucA1 SER 406 H -0.04 0.44 -0.51 -0.55 8.46 7.81 3iucA1 SER 406 HA -0.02 0.22 0.05 -0.75 4.49 3.99 3iucA1 SER 406 HB2 -0.03 0.05 -0.46 -0.04 3.95 3.47 3iucA1 SER 406 HB3 -0.04 0.05 0.32 -0.04 3.93 4.22