============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. PHE 5 1.000 -8.183 21.643 17.466 -99.200 -91.000 TYR 7 0.840 -6.682 19.503 21.568 -99.200 -91.000 TYR 10 0.840 -9.107 11.221 12.083 -99.200 -91.000 HIS 11 0.900 -10.174 19.513 14.144 -99.200 -91.000 TYR 17 0.840 -1.353 25.223 7.491 -99.200 -91.000 PHE 19 1.000 -3.317 23.128 17.993 -99.200 -91.000 HIS 27 0.900 0.519 28.060 26.363 -99.200 -91.000 TYR 40 0.840 4.241 21.701 -8.372 -99.200 -91.000 TYR 46 0.840 2.258 28.427 8.371 -99.200 -91.000 PHE 50 1.000 5.711 23.189 20.688 -99.200 -91.000 TRP 61 1.040 12.149 16.972 11.576 -99.200 -91.000 TRP6 61 1.020 11.544 19.139 10.846 -99.200 -91.000 HIS 67 0.900 4.168 8.302 2.769 -99.200 -91.000 TRP 71 1.040 -6.859 12.310 6.770 -99.200 -91.000 TRP6 71 1.020 -9.181 12.767 6.720 -99.200 -91.000 TRP 79 1.040 -3.641 14.571 22.824 -99.200 -91.000 TRP6 79 1.020 -1.804 13.785 24.090 -99.200 -91.000 PHE 80 1.000 3.106 13.412 19.733 -99.200 -91.000 PHE 84 1.000 5.587 18.544 22.188 -99.200 -91.000 TYR 88 0.840 9.027 24.670 30.520 -99.200 -91.000 PHE 94 1.000 7.762 18.554 27.037 -99.200 -91.000 PHE 104 1.000 13.460 23.982 15.911 -99.200 -91.000 PHE 114 1.000 -4.714 17.111 6.600 -99.200 -91.000 PHE 116 1.000 -6.361 15.300 -5.116 -99.200 -91.000 HIS 118 0.900 -9.584 17.012 5.303 -99.200 -91.000 TRP 124 1.040 -2.294 12.577 -3.428 -99.200 -91.000 TRP6 124 1.020 -2.468 11.805 -5.664 -99.200 -91.000 TRP 145 1.040 13.265 12.438 2.594 -99.200 -91.000 TRP6 145 1.020 13.640 14.228 4.101 -99.200 -91.000 PHE 149 1.000 16.235 9.918 -6.048 -99.200 -91.000 TYR 163 0.840 7.997 9.854 -10.231 -99.200 -91.000 HIS 164 0.900 13.002 7.303 -8.394 -99.200 -91.000 TYR 167 0.840 15.913 17.239 -9.100 -99.200 -91.000 PHE 180 1.000 14.110 24.854 10.698 -99.200 -91.000 HIS 184 0.900 18.910 23.760 14.918 -99.200 -91.000 PHE 187 1.000 16.624 20.199 14.019 -99.200 -91.000 PHE 190 1.000 14.514 13.877 10.092 -99.200 -91.000 HIS 194 0.900 5.918 7.872 7.326 -99.200 -91.000 TYR 196 0.840 -2.427 0.185 7.874 -99.200 -91.000 TYR 202 0.840 16.829 -0.292 14.751 -99.200 -91.000 TYR 204 0.840 21.922 2.753 6.811 -99.200 -91.000 TYR 206 0.840 20.823 3.251 2.014 -99.200 -91.000 TYR 232 0.840 -4.888 3.893 26.895 -99.200 -91.000 TYR 236 0.840 3.669 1.005 18.090 -99.200 -91.000 TYR 238 0.840 12.189 -3.852 19.553 -99.200 -91.000 TYR 246 0.840 7.230 -1.172 3.009 -99.200 -91.000 TRP 255 1.040 19.516 13.631 4.010 -99.200 -91.000 TRP6 255 1.020 18.809 15.216 5.627 -99.200 -91.000 TYR 257 0.840 22.772 6.118 11.732 -99.200 -91.000 TYR 263 0.840 20.233 9.227 20.442 -99.200 -91.000 PHE 265 1.000 15.088 5.636 17.239 -99.200 -91.000 PHE 267 1.000 7.484 6.605 17.551 -99.200 -91.000 TYR 275 0.840 -11.755 -0.610 12.690 -99.200 -91.000 PHE 277 1.000 -3.172 3.749 4.503 -99.200 -91.000 TRP 292 1.040 3.830 12.862 25.872 -99.200 -91.000 TRP6 292 1.020 5.659 14.012 24.894 -99.200 -91.000 HIS 301 0.900 16.607 6.031 26.144 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i1uA1 SER 3 HA 0.00 0.05 0.16 -0.75 4.49 3.94 3i1uA1 SER 3 HB2 -0.00 0.04 0.10 -0.04 3.95 4.05 3i1uA1 SER 3 HB3 0.01 0.10 0.05 -0.04 3.93 4.04 3i1uA1 THR 4 H -0.01 0.22 0.05 -0.55 8.28 8.00 3i1uA1 THR 4 HA 0.14 0.09 0.56 -0.75 4.39 4.43 3i1uA1 THR 4 HB 0.21 0.01 0.11 -0.04 4.32 4.61 3i1uA1 THR 4 HG23 -0.31 0.01 -0.06 -0.04 1.22 0.81 3i1uA1 ASN 5 H 0.08 0.03 -0.40 -0.55 8.53 7.69 3i1uA1 ASN 5 HA 0.16 0.22 0.76 -0.75 4.76 5.14 3i1uA1 ASN 5 HB2 0.05 -0.00 -0.03 -0.04 2.88 2.86 3i1uA1 ASN 5 HB3 0.06 0.03 0.07 -0.04 2.79 2.91 3i1uA1 ASN 5 HD21 0.02 0.07 -0.05 -0.04 7.03 7.03 3i1uA1 ASN 5 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.68 3i1uA1 THR 6 H 0.11 0.22 -0.27 -0.55 8.28 7.80 3i1uA1 THR 6 HA 0.08 0.19 0.82 -0.75 4.39 4.72 3i1uA1 THR 6 HB 0.04 -0.05 0.09 -0.04 4.32 4.35 3i1uA1 THR 6 HG23 0.04 -0.03 -0.10 -0.04 1.22 1.09 3i1uA1 PHE 7 H 0.23 0.07 -0.28 -0.55 8.34 7.81 3i1uA1 PHE 7 HA -0.09 -0.01 0.38 -0.75 4.62 4.14 3i1uA1 PHE 7 HB2 -0.05 0.13 0.11 -0.04 3.15 3.31 3i1uA1 PHE 7 HB3 -0.32 0.09 -0.00 -0.04 3.06 2.79 3i1uA1 PHE 7 HD2 -1.00 -0.01 -0.28 -0.04 7.28 5.96 3i1uA1 PHE 7 HE2 -0.49 0.01 -0.14 -0.04 7.38 6.72 3i1uA1 PHE 7 HZ -0.84 -0.08 -0.12 -0.04 7.32 6.24 3i1uA1 ASN 8 H -0.67 0.12 0.09 -0.55 8.53 7.52 3i1uA1 ASN 8 HA -0.04 0.14 0.67 -0.75 4.76 4.78 3i1uA1 ASN 8 HB2 -0.12 0.11 0.06 -0.04 2.88 2.88 3i1uA1 ASN 8 HB3 -0.20 -0.02 0.14 -0.04 2.79 2.68 3i1uA1 ASN 8 HD21 -0.07 0.02 -0.12 -0.04 7.03 6.82 3i1uA1 ASN 8 HD22 -0.09 0.03 -0.04 -0.04 7.74 7.60 3i1uA1 TYR 9 H 0.28 0.31 0.10 -0.55 8.29 8.43 3i1uA1 TYR 9 HA 0.28 0.13 0.47 -0.75 4.56 4.69 3i1uA1 TYR 9 HB2 0.23 0.01 0.04 -0.04 3.06 3.30 3i1uA1 TYR 9 HB3 0.37 -0.03 0.06 -0.04 2.98 3.35 3i1uA1 TYR 9 HD2 0.13 -0.01 -0.06 -0.04 7.15 7.17 3i1uA1 TYR 9 HE2 -0.09 0.11 -0.06 -0.04 6.85 6.77 3i1uA1 ALA 10 H 0.07 0.06 -0.34 -0.55 8.40 7.64 3i1uA1 ALA 10 HA -0.01 0.14 0.70 -0.75 4.34 4.42 3i1uA1 ALA 10 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 3i1uA1 THR 11 H -0.11 0.38 -0.39 -0.55 8.28 7.61 3i1uA1 THR 11 HA -0.23 0.06 0.65 -0.75 4.39 4.12 3i1uA1 THR 11 HB -0.15 -0.02 -0.21 -0.04 4.32 3.90 3i1uA1 THR 11 HG23 -0.47 0.05 -0.18 -0.04 1.22 0.58 3i1uA1 TYR 12 H -0.08 0.09 0.13 -0.55 8.29 7.88 3i1uA1 TYR 12 HA -0.07 0.11 0.68 -0.75 4.56 4.52 3i1uA1 TYR 12 HB2 0.07 -0.02 0.10 -0.04 3.06 3.18 3i1uA1 TYR 12 HB3 -0.20 0.07 -0.01 -0.04 2.98 2.80 3i1uA1 TYR 12 HD2 0.15 -0.01 0.01 -0.04 7.15 7.26 3i1uA1 TYR 12 HE2 0.17 0.01 -0.29 -0.04 6.85 6.70 3i1uA1 HIS 13 H 0.12 0.14 0.15 -0.55 8.41 8.28 3i1uA1 HIS 13 HA -0.06 0.20 0.90 -0.75 4.63 4.91 3i1uA1 HIS 13 HB2 0.07 -0.00 -0.02 -0.04 3.26 3.27 3i1uA1 HIS 13 HB3 0.02 -0.08 0.02 -0.04 3.20 3.11 3i1uA1 HIS 13 HD2 -0.02 0.04 -0.04 -0.04 6.97 6.90 3i1uA1 HIS 13 HE1 -0.54 -0.05 -0.03 -0.04 7.75 7.09 3i1uA1 THR 14 H -0.03 0.10 0.14 -0.55 8.28 7.94 3i1uA1 THR 14 HA -1.10 0.25 0.67 -0.75 4.39 3.46 3i1uA1 THR 14 HB -0.39 -0.04 0.17 -0.04 4.32 4.02 3i1uA1 THR 14 HG23 -0.27 0.06 0.04 -0.04 1.22 1.01 3i1uA1 LEU 15 H -0.38 0.22 0.12 -0.55 8.37 7.79 3i1uA1 LEU 15 HA 0.11 0.12 0.44 -0.75 4.35 4.26 3i1uA1 LEU 15 HB2 0.04 0.05 0.11 -0.04 1.64 1.79 3i1uA1 LEU 15 HB3 -0.14 -0.01 0.13 -0.04 1.64 1.57 3i1uA1 LEU 15 HG -0.78 0.00 -0.16 -0.04 1.64 0.66 3i1uA1 LEU 15 HD13 -0.20 0.01 0.05 -0.04 0.93 0.75 3i1uA1 LEU 15 HD23 -0.10 0.03 0.00 -0.04 0.89 0.78 3i1uA1 ASP 16 H -0.12 0.12 -0.07 -0.55 8.40 7.79 3i1uA1 ASP 16 HA -0.01 0.10 0.37 -0.75 4.63 4.34 3i1uA1 ASP 16 HB2 -0.04 -0.03 0.07 -0.04 2.71 2.67 3i1uA1 ASP 16 HB3 0.02 0.09 -0.04 -0.04 2.70 2.72 3i1uA1 GLU 17 H -0.01 0.03 -0.34 -0.55 8.60 7.73 3i1uA1 GLU 17 HA 0.08 0.11 0.42 -0.75 4.29 4.14 3i1uA1 GLU 17 HB2 0.10 -0.01 0.10 -0.04 2.09 2.23 3i1uA1 GLU 17 HB3 0.03 0.08 0.01 -0.04 1.99 2.08 3i1uA1 GLU 17 HG2 0.05 0.10 0.01 -0.04 2.34 2.46 3i1uA1 GLU 17 HG3 0.02 -0.09 0.01 -0.04 2.34 2.23 3i1uA1 ILE 18 H 0.08 0.40 -0.26 -0.55 8.25 7.92 3i1uA1 ILE 18 HA 0.09 0.08 0.48 -0.75 4.18 4.08 3i1uA1 ILE 18 HB 0.09 0.06 0.10 -0.04 1.89 2.10 3i1uA1 ILE 18 HG12 0.05 0.01 -0.07 -0.04 1.49 1.43 3i1uA1 ILE 18 HG13 0.15 0.07 -0.11 -0.04 1.21 1.28 3i1uA1 ILE 18 HG23 0.11 -0.01 -0.14 -0.04 0.93 0.85 3i1uA1 ILE 18 HD13 0.02 -0.01 -0.15 -0.04 0.88 0.70 3i1uA1 TYR 19 H 0.20 0.57 -0.01 -0.55 8.29 8.50 3i1uA1 TYR 19 HA 0.07 0.02 0.46 -0.75 4.56 4.36 3i1uA1 TYR 19 HB2 0.10 0.04 0.15 -0.04 3.06 3.31 3i1uA1 TYR 19 HB3 0.11 0.01 -0.01 -0.04 2.98 3.05 3i1uA1 TYR 19 HD2 0.18 -0.03 -0.08 -0.04 7.15 7.17 3i1uA1 TYR 19 HE2 0.10 -0.02 0.02 -0.04 6.85 6.90 3i1uA1 ASP 20 H 0.16 0.61 -0.15 -0.55 8.40 8.47 3i1uA1 ASP 20 HA 0.04 0.02 0.43 -0.75 4.63 4.36 3i1uA1 ASP 20 HB2 0.10 0.08 0.14 -0.04 2.71 2.99 3i1uA1 ASP 20 HB3 0.06 -0.01 -0.05 -0.04 2.70 2.66 3i1uA1 PHE 21 H 0.17 0.45 -0.28 -0.55 8.34 8.13 3i1uA1 PHE 21 HA -0.18 0.00 0.37 -0.75 4.62 4.06 3i1uA1 PHE 21 HB2 -0.60 0.01 0.09 -0.04 3.15 2.60 3i1uA1 PHE 21 HB3 -0.21 0.14 0.20 -0.04 3.06 3.15 3i1uA1 PHE 21 HD2 -0.61 0.02 -0.08 -0.04 7.28 6.57 3i1uA1 PHE 21 HE2 -0.12 0.01 -0.03 -0.04 7.38 7.20 3i1uA1 PHE 21 HZ -0.10 -0.00 -0.03 -0.04 7.32 7.15 3i1uA1 MET 22 H 0.08 0.45 -0.22 -0.55 8.47 8.22 3i1uA1 MET 22 HA -0.31 0.02 0.38 -0.75 4.52 3.85 3i1uA1 MET 22 HB2 -0.16 0.18 0.13 -0.04 2.15 2.26 3i1uA1 MET 22 HB3 -0.20 -0.04 -0.04 -0.04 2.03 1.71 3i1uA1 MET 22 HG2 0.07 -0.03 -0.01 -0.04 2.63 2.62 3i1uA1 MET 22 HG3 0.17 0.21 0.06 -0.04 2.56 2.96 3i1uA1 MET 22 HE3 0.23 -0.02 -0.07 -0.04 2.10 2.20 3i1uA1 ASP 23 H -0.14 0.41 -0.18 -0.55 8.40 7.95 3i1uA1 ASP 23 HA -0.17 0.02 0.39 -0.75 4.63 4.11 3i1uA1 ASP 23 HB2 -0.08 0.12 0.15 -0.04 2.71 2.87 3i1uA1 ASP 23 HB3 -0.09 -0.02 0.01 -0.04 2.70 2.55 3i1uA1 LEU 24 H -0.18 0.54 -0.14 -0.55 8.37 8.04 3i1uA1 LEU 24 HA -0.12 0.03 0.43 -0.75 4.35 3.94 3i1uA1 LEU 24 HB2 -0.24 0.11 0.11 -0.04 1.64 1.59 3i1uA1 LEU 24 HB3 -0.11 -0.17 0.01 -0.04 1.64 1.33 3i1uA1 LEU 24 HG -0.06 0.19 0.02 -0.04 1.64 1.74 3i1uA1 LEU 24 HD13 0.03 -0.03 -0.18 -0.04 0.93 0.70 3i1uA1 LEU 24 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.79 3i1uA1 LEU 25 H -0.45 0.58 -0.14 -0.55 8.37 7.81 3i1uA1 LEU 25 HA -0.16 -0.01 0.40 -0.75 4.35 3.82 3i1uA1 LEU 25 HB2 -0.85 0.02 0.08 -0.04 1.64 0.86 3i1uA1 LEU 25 HB3 -0.39 0.07 0.06 -0.04 1.64 1.35 3i1uA1 LEU 25 HG -0.06 0.02 -0.09 -0.04 1.64 1.47 3i1uA1 LEU 25 HD13 -0.06 -0.01 -0.03 -0.04 0.93 0.79 3i1uA1 LEU 25 HD23 -0.03 0.02 -0.14 -0.04 0.89 0.70 3i1uA1 VAL 26 H -0.21 0.51 -0.15 -0.55 8.24 7.84 3i1uA1 VAL 26 HA -0.12 0.13 0.39 -0.75 4.13 3.77 3i1uA1 VAL 26 HB -0.16 0.04 0.10 -0.04 2.12 2.07 3i1uA1 VAL 26 HG13 -0.11 0.03 -0.07 -0.04 0.97 0.78 3i1uA1 VAL 26 HG23 -0.20 0.00 -0.21 -0.04 0.95 0.50 3i1uA1 ALA 27 H -0.12 0.50 -0.16 -0.55 8.40 8.07 3i1uA1 ALA 27 HA -0.08 0.02 0.47 -0.75 4.34 4.01 3i1uA1 ALA 27 HB3 -0.08 -0.01 0.11 -0.04 1.41 1.39 3i1uA1 GLU 28 H -0.12 0.38 -0.23 -0.55 8.60 8.08 3i1uA1 GLU 28 HA -0.18 0.01 0.50 -0.75 4.29 3.87 3i1uA1 GLU 28 HB2 -0.14 0.09 0.17 -0.04 2.09 2.17 3i1uA1 GLU 28 HB3 -0.40 0.00 0.04 -0.04 1.99 1.59 3i1uA1 GLU 28 HG2 -0.12 -0.04 0.05 -0.04 2.34 2.18 3i1uA1 GLU 28 HG3 -0.11 0.06 0.07 -0.04 2.34 2.33 3i1uA1 HIS 29 H -0.05 0.39 -0.24 -0.55 8.41 7.96 3i1uA1 HIS 29 HA -0.03 0.16 0.94 -0.75 4.63 4.94 3i1uA1 HIS 29 HB2 -0.06 0.11 0.18 -0.04 3.26 3.45 3i1uA1 HIS 29 HB3 -0.02 -0.11 0.20 -0.04 3.20 3.23 3i1uA1 HIS 29 HD2 -0.06 -0.02 -0.01 -0.04 6.97 6.84 3i1uA1 HIS 29 HE1 0.01 0.03 -0.03 -0.04 7.75 7.71 3i1uA1 PRO 30 HA -0.05 0.22 0.44 -0.51 4.44 4.55 3i1uA1 PRO 30 HB2 -0.03 -0.04 0.01 -0.04 2.28 2.18 3i1uA1 PRO 30 HB3 -0.04 0.05 0.14 -0.04 2.02 2.12 3i1uA1 PRO 30 HG2 -0.03 -0.05 0.05 -0.04 2.03 1.96 3i1uA1 PRO 30 HG3 -0.04 0.03 0.06 -0.04 2.03 2.03 3i1uA1 PRO 30 HD2 -0.06 0.15 -0.04 -0.04 3.68 3.70 3i1uA1 PRO 30 HD3 -0.07 0.32 -0.35 -0.04 3.65 3.51 3i1uA1 GLN 31 H 0.01 0.10 -0.26 -0.55 8.47 7.77 3i1uA1 GLN 31 HA -0.02 0.13 0.61 -0.75 4.36 4.33 3i1uA1 GLN 31 HB2 0.03 0.00 0.03 -0.04 2.15 2.17 3i1uA1 GLN 31 HB3 0.00 0.03 0.13 -0.04 2.02 2.14 3i1uA1 GLN 31 HG2 0.00 -0.03 0.01 -0.04 2.40 2.34 3i1uA1 GLN 31 HG3 0.01 -0.01 0.02 -0.04 2.39 2.37 3i1uA1 GLN 31 HE21 -0.01 -0.01 -0.08 -0.04 6.97 6.83 3i1uA1 GLN 31 HE22 -0.01 -0.03 -0.12 -0.04 7.69 7.49 3i1uA1 LEU 32 H -0.01 0.32 -0.22 -0.55 8.37 7.91 3i1uA1 LEU 32 HA -0.09 0.41 1.07 -0.75 4.35 4.98 3i1uA1 LEU 32 HB2 0.00 -0.05 -0.10 -0.04 1.64 1.45 3i1uA1 LEU 32 HB3 0.01 0.03 0.06 -0.04 1.64 1.70 3i1uA1 LEU 32 HG 0.06 -0.10 -0.05 -0.04 1.64 1.51 3i1uA1 LEU 32 HD13 -0.33 0.04 -0.07 -0.04 0.93 0.53 3i1uA1 LEU 32 HD23 0.05 -0.00 -0.07 -0.04 0.89 0.83 3i1uA1 VAL 33 H -0.08 0.45 0.24 -0.55 8.24 8.30 3i1uA1 VAL 33 HA -0.42 0.37 1.10 -0.75 4.13 4.44 3i1uA1 VAL 33 HB -0.19 0.00 -0.02 -0.04 2.12 1.87 3i1uA1 VAL 33 HG13 -0.70 -0.03 -0.13 -0.04 0.97 0.07 3i1uA1 VAL 33 HG23 -0.13 -0.00 -0.11 -0.04 0.95 0.67 3i1uA1 SER 34 H -0.27 0.55 0.39 -0.55 8.46 8.59 3i1uA1 SER 34 HA -0.13 0.16 0.66 -0.75 4.49 4.43 3i1uA1 SER 34 HB2 -0.05 -0.05 0.09 -0.04 3.95 3.90 3i1uA1 SER 34 HB3 -0.07 0.14 0.01 -0.04 3.93 3.97 3i1uA1 LYS 35 H -0.10 0.21 0.14 -0.55 8.42 8.12 3i1uA1 LYS 35 HA -0.11 0.20 0.99 -0.75 4.32 4.65 3i1uA1 LYS 35 HB2 -0.22 0.02 -0.07 -0.04 1.87 1.56 3i1uA1 LYS 35 HB3 -0.19 -0.00 0.11 -0.04 1.79 1.66 3i1uA1 LYS 35 HG2 -0.34 0.01 -0.30 -0.04 1.46 0.78 3i1uA1 LYS 35 HG3 -0.29 -0.01 -0.09 -0.04 1.46 1.02 3i1uA1 LYS 35 HD2 -1.08 -0.06 -0.10 -0.04 1.69 0.41 3i1uA1 LYS 35 HD3 -0.44 0.01 -0.15 -0.04 1.68 1.06 3i1uA1 LYS 35 HE2 -0.36 0.03 -0.07 -0.04 2.99 2.55 3i1uA1 LYS 35 HE3 -0.85 -0.02 -0.13 -0.04 2.99 1.95 3i1uA1 LEU 36 H 0.03 0.77 0.37 -0.55 8.37 9.00 3i1uA1 LEU 36 HA 0.09 0.17 0.90 -0.75 4.35 4.75 3i1uA1 LEU 36 HB2 0.08 -0.07 0.07 -0.04 1.64 1.68 3i1uA1 LEU 36 HB3 0.14 0.04 -0.03 -0.04 1.64 1.75 3i1uA1 LEU 36 HG 0.13 0.02 -0.14 -0.04 1.64 1.61 3i1uA1 LEU 36 HD13 0.50 0.00 -0.10 -0.04 0.93 1.29 3i1uA1 LEU 36 HD23 0.15 0.03 -0.16 -0.04 0.89 0.87 3i1uA1 GLN 37 H 0.11 0.23 0.16 -0.55 8.47 8.42 3i1uA1 GLN 37 HA 0.10 0.29 1.08 -0.75 4.36 5.07 3i1uA1 GLN 37 HB2 0.20 -0.00 0.04 -0.04 2.15 2.34 3i1uA1 GLN 37 HB3 0.08 0.02 0.19 -0.04 2.02 2.26 3i1uA1 GLN 37 HG2 -0.03 -0.08 -0.10 -0.04 2.40 2.16 3i1uA1 GLN 37 HG3 -0.20 -0.04 0.10 -0.04 2.39 2.21 3i1uA1 GLN 37 HE21 0.04 0.01 -0.01 -0.04 6.97 6.97 3i1uA1 GLN 37 HE22 0.14 0.01 -0.01 -0.04 7.69 7.79 3i1uA1 ILE 38 H -0.00 0.52 0.22 -0.55 8.25 8.44 3i1uA1 ILE 38 HA 0.07 0.22 0.74 -0.75 4.18 4.46 3i1uA1 ILE 38 HB 0.02 0.06 0.07 -0.04 1.89 2.00 3i1uA1 ILE 38 HG12 0.02 0.03 -0.20 -0.04 1.49 1.30 3i1uA1 ILE 38 HG13 0.03 -0.03 -0.31 -0.04 1.21 0.85 3i1uA1 ILE 38 HG23 -0.33 0.01 -0.19 -0.04 0.93 0.38 3i1uA1 ILE 38 HD13 0.11 -0.00 -0.28 -0.04 0.88 0.67 3i1uA1 GLY 39 H -0.02 0.24 0.07 -0.55 8.43 8.17 3i1uA1 GLY 39 HA2 0.01 0.09 0.25 -0.51 4.01 3.85 3i1uA1 GLY 39 HA3 0.01 0.09 0.52 -0.51 4.01 4.12 3i1uA1 ARG 40 H -0.01 0.24 0.16 -0.55 8.46 8.30 3i1uA1 ARG 40 HA -0.04 0.24 0.86 -0.75 4.34 4.66 3i1uA1 ARG 40 HB2 -0.02 0.02 -0.02 -0.04 1.90 1.84 3i1uA1 ARG 40 HB3 -0.02 0.02 -0.10 -0.04 1.80 1.66 3i1uA1 ARG 40 HG2 -0.01 -0.09 -0.17 -0.04 1.67 1.35 3i1uA1 ARG 40 HG3 -0.02 0.05 -0.08 -0.04 1.67 1.58 3i1uA1 ARG 40 HD2 -0.04 0.06 -0.32 -0.04 3.22 2.87 3i1uA1 ARG 40 HD3 -0.02 0.02 -0.14 -0.04 3.22 3.04 3i1uA1 SER 41 H 0.01 0.71 0.13 -0.55 8.46 8.77 3i1uA1 SER 41 HA 0.06 0.07 0.55 -0.75 4.49 4.41 3i1uA1 SER 41 HB2 0.10 -0.18 0.18 -0.04 3.95 4.01 3i1uA1 SER 41 HB3 0.08 0.19 0.08 -0.04 3.93 4.24 3i1uA1 TYR 42 H 0.18 0.01 0.19 -0.55 8.29 8.13 3i1uA1 TYR 42 HA 0.00 0.18 0.42 -0.75 4.56 4.41 3i1uA1 TYR 42 HB2 0.01 -0.10 0.19 -0.04 3.06 3.12 3i1uA1 TYR 42 HB3 0.02 -0.09 0.06 -0.04 2.98 2.93 3i1uA1 TYR 42 HD2 -0.00 0.01 -0.07 -0.04 7.15 7.05 3i1uA1 TYR 42 HE2 0.00 0.11 0.05 -0.04 6.85 6.97 3i1uA1 GLU 43 H 0.12 -0.10 -0.19 -0.55 8.60 7.89 3i1uA1 GLU 43 HA -0.05 0.24 0.51 -0.75 4.29 4.24 3i1uA1 GLU 43 HB2 0.07 -0.13 0.02 -0.04 2.09 2.01 3i1uA1 GLU 43 HB3 0.04 0.11 0.11 -0.04 1.99 2.21 3i1uA1 GLU 43 HG2 0.14 0.13 -0.04 -0.04 2.34 2.53 3i1uA1 GLU 43 HG3 0.22 -0.20 -0.06 -0.04 2.34 2.27 3i1uA1 GLY 44 H -0.00 0.19 -0.55 -0.55 8.43 7.52 3i1uA1 GLY 44 HA2 -0.03 0.10 0.16 -0.51 4.01 3.73 3i1uA1 GLY 44 HA3 -0.02 0.17 0.40 -0.51 4.01 4.05 3i1uA1 ARG 45 H 0.03 -0.17 -0.12 -0.55 8.46 7.66 3i1uA1 ARG 45 HA 0.05 0.24 0.63 -0.75 4.34 4.51 3i1uA1 ARG 45 HB2 0.08 -0.22 0.00 -0.04 1.90 1.72 3i1uA1 ARG 45 HB3 0.13 0.16 0.03 -0.04 1.80 2.07 3i1uA1 ARG 45 HG2 0.06 0.12 -0.06 -0.04 1.67 1.75 3i1uA1 ARG 45 HG3 0.05 -0.06 -0.17 -0.04 1.67 1.45 3i1uA1 ARG 45 HD2 0.08 -0.18 -0.24 -0.04 3.22 2.83 3i1uA1 ARG 45 HD3 0.06 0.04 -0.08 -0.04 3.22 3.20 3i1uA1 PRO 46 HA -0.18 0.18 0.63 -0.51 4.44 4.56 3i1uA1 PRO 46 HB2 -1.32 0.04 -0.08 -0.04 2.28 0.88 3i1uA1 PRO 46 HB3 -0.26 0.08 0.09 -0.04 2.02 1.89 3i1uA1 PRO 46 HG2 -0.19 -0.02 0.07 -0.04 2.03 1.85 3i1uA1 PRO 46 HG3 0.02 0.08 0.07 -0.04 2.03 2.16 3i1uA1 PRO 46 HD2 0.16 0.01 0.22 -0.04 3.68 4.02 3i1uA1 PRO 46 HD3 0.04 0.23 0.22 -0.04 3.65 4.10 3i1uA1 ILE 47 H -0.20 0.63 0.29 -0.55 8.25 8.42 3i1uA1 ILE 47 HA -0.06 0.12 0.83 -0.75 4.18 4.32 3i1uA1 ILE 47 HB -0.03 -0.06 -0.01 -0.04 1.89 1.75 3i1uA1 ILE 47 HG12 0.04 0.01 -0.16 -0.04 1.49 1.34 3i1uA1 ILE 47 HG13 -0.01 -0.02 -0.41 -0.04 1.21 0.72 3i1uA1 ILE 47 HG23 0.07 0.03 -0.17 -0.04 0.93 0.81 3i1uA1 ILE 47 HD13 0.03 -0.02 -0.37 -0.04 0.88 0.48 3i1uA1 TYR 48 H -0.02 0.17 0.12 -0.55 8.29 8.01 3i1uA1 TYR 48 HA -0.07 0.40 1.05 -0.75 4.56 5.19 3i1uA1 TYR 48 HB2 -0.26 -0.09 0.05 -0.04 3.06 2.72 3i1uA1 TYR 48 HB3 -0.15 0.06 -0.11 -0.04 2.98 2.74 3i1uA1 TYR 48 HD2 -0.80 0.08 -0.16 -0.04 7.15 6.23 3i1uA1 TYR 48 HE2 -0.32 -0.00 -0.09 -0.04 6.85 6.40 3i1uA1 VAL 49 H 0.11 0.74 0.36 -0.55 8.24 8.90 3i1uA1 VAL 49 HA 0.05 0.18 0.91 -0.75 4.13 4.50 3i1uA1 VAL 49 HB 0.00 -0.01 0.02 -0.04 2.12 2.10 3i1uA1 VAL 49 HG13 0.19 0.01 -0.32 -0.04 0.97 0.81 3i1uA1 VAL 49 HG23 0.08 -0.03 -0.27 -0.04 0.95 0.69 3i1uA1 LEU 50 H 0.06 0.62 0.34 -0.55 8.37 8.84 3i1uA1 LEU 50 HA -0.11 0.27 1.09 -0.75 4.35 4.85 3i1uA1 LEU 50 HB2 0.15 -0.05 0.23 -0.04 1.64 1.93 3i1uA1 LEU 50 HB3 -0.41 0.10 0.02 -0.04 1.64 1.30 3i1uA1 LEU 50 HG 0.00 -0.10 -0.00 -0.04 1.64 1.49 3i1uA1 LEU 50 HD13 0.08 -0.01 -0.02 -0.04 0.93 0.95 3i1uA1 LEU 50 HD23 -0.19 0.01 -0.07 -0.04 0.89 0.60 3i1uA1 LYS 51 H -0.17 0.64 0.36 -0.55 8.42 8.69 3i1uA1 LYS 51 HA -0.36 0.21 1.00 -0.75 4.32 4.43 3i1uA1 LYS 51 HB2 0.03 -0.07 -0.01 -0.04 1.87 1.79 3i1uA1 LYS 51 HB3 -0.09 -0.05 0.14 -0.04 1.79 1.75 3i1uA1 LYS 51 HG2 -0.24 0.06 -0.39 -0.04 1.46 0.85 3i1uA1 LYS 51 HG3 -0.83 0.02 -0.10 -0.04 1.46 0.50 3i1uA1 LYS 51 HD2 0.32 -0.05 -0.09 -0.04 1.69 1.83 3i1uA1 LYS 51 HD3 0.05 -0.02 -0.10 -0.04 1.68 1.57 3i1uA1 LYS 51 HE2 -0.02 0.04 -0.15 -0.04 2.99 2.83 3i1uA1 LYS 51 HE3 0.11 0.01 -0.12 -0.04 2.99 2.95 3i1uA1 PHE 52 H -0.00 0.75 0.38 -0.55 8.34 8.92 3i1uA1 PHE 52 HA -0.11 0.43 1.05 -0.75 4.62 5.24 3i1uA1 PHE 52 HB2 -0.12 -0.11 0.25 -0.04 3.15 3.13 3i1uA1 PHE 52 HB3 -0.09 0.04 0.04 -0.04 3.06 3.01 3i1uA1 PHE 52 HD2 0.05 0.11 -0.09 -0.04 7.28 7.32 3i1uA1 PHE 52 HE2 0.07 -0.00 -0.04 -0.04 7.38 7.37 3i1uA1 PHE 52 HZ 0.02 -0.10 -0.01 -0.04 7.32 7.19 3i1uA1 SER 53 H -0.09 0.76 0.33 -0.55 8.46 8.91 3i1uA1 SER 53 HA -0.12 0.15 0.85 -0.75 4.49 4.62 3i1uA1 SER 53 HB2 -0.11 -0.03 -0.28 -0.04 3.95 3.49 3i1uA1 SER 53 HB3 -0.08 0.02 -0.10 -0.04 3.93 3.73 3i1uA1 THR 54 H -0.14 0.30 0.17 -0.55 8.28 8.06 3i1uA1 THR 54 HA -0.15 0.26 0.95 -0.75 4.39 4.69 3i1uA1 THR 54 HB -0.10 -0.07 0.16 -0.04 4.32 4.26 3i1uA1 THR 54 HG23 -0.62 -0.02 -0.11 -0.04 1.22 0.43 3i1uA1 GLY 55 H -0.06 0.11 -0.04 -0.55 8.43 7.89 3i1uA1 GLY 55 HA2 -0.02 0.04 0.22 -0.51 4.01 3.73 3i1uA1 GLY 55 HA3 -0.02 0.11 0.84 -0.51 4.01 4.43 3i1uA1 GLY 56 H -0.01 0.08 0.11 -0.55 8.43 8.06 3i1uA1 GLY 56 HA2 -0.00 0.00 0.32 -0.51 4.01 3.82 3i1uA1 GLY 56 HA3 -0.00 0.14 0.45 -0.51 4.01 4.08 3i1uA1 SER 57 H -0.00 0.27 0.11 -0.55 8.46 8.29 3i1uA1 SER 57 HA 0.00 0.14 0.69 -0.75 4.49 4.56 3i1uA1 SER 57 HB2 -0.01 0.01 -0.08 -0.04 3.95 3.83 3i1uA1 SER 57 HB3 -0.01 0.00 0.07 -0.04 3.93 3.94 3i1uA1 ASN 58 H -0.02 0.13 0.06 -0.55 8.53 8.15 3i1uA1 ASN 58 HA -0.17 0.02 0.29 -0.75 4.76 4.14 3i1uA1 ASN 58 HB2 -0.12 -0.08 -0.04 -0.04 2.88 2.60 3i1uA1 ASN 58 HB3 -0.08 0.10 -0.01 -0.04 2.79 2.76 3i1uA1 ASN 58 HD21 -0.53 0.36 0.08 -0.04 7.03 6.90 3i1uA1 ASN 58 HD22 -0.65 -0.13 0.07 -0.04 7.74 6.98 3i1uA1 ARG 59 H 0.03 -0.03 -0.30 -0.55 8.46 7.61 3i1uA1 ARG 59 HA 0.02 0.10 0.37 -0.75 4.34 4.08 3i1uA1 ARG 59 HB2 0.05 -0.12 -0.03 -0.04 1.90 1.76 3i1uA1 ARG 59 HB3 0.03 0.19 -0.02 -0.04 1.80 1.97 3i1uA1 ARG 59 HG2 0.01 0.05 0.00 -0.04 1.67 1.69 3i1uA1 ARG 59 HG3 0.01 -0.20 -0.07 -0.04 1.67 1.36 3i1uA1 ARG 59 HD2 -0.01 0.06 -0.23 -0.04 3.22 2.99 3i1uA1 ARG 59 HD3 -0.01 0.10 -0.49 -0.04 3.22 2.77 3i1uA1 PRO 60 HA 0.07 0.29 0.64 -0.51 4.44 4.93 3i1uA1 PRO 60 HB2 0.05 -0.01 0.07 -0.04 2.28 2.35 3i1uA1 PRO 60 HB3 0.06 -0.00 0.14 -0.04 2.02 2.19 3i1uA1 PRO 60 HG2 0.03 0.05 0.15 -0.04 2.03 2.21 3i1uA1 PRO 60 HG3 0.04 0.01 0.16 -0.04 2.03 2.20 3i1uA1 PRO 60 HD2 0.02 0.25 0.33 -0.04 3.68 4.24 3i1uA1 PRO 60 HD3 0.02 0.10 0.27 -0.04 3.65 4.00 3i1uA1 ALA 61 H 0.01 0.33 0.45 -0.55 8.40 8.65 3i1uA1 ALA 61 HA 0.10 0.33 1.10 -0.75 4.34 5.12 3i1uA1 ALA 61 HB3 -0.40 -0.00 -0.13 -0.04 1.41 0.84 3i1uA1 ILE 62 H 0.26 0.72 0.39 -0.55 8.25 9.07 3i1uA1 ILE 62 HA 0.41 0.08 1.00 -0.75 4.18 4.91 3i1uA1 ILE 62 HB 0.19 -0.03 0.17 -0.04 1.89 2.17 3i1uA1 ILE 62 HG12 0.12 0.10 -0.12 -0.04 1.49 1.55 3i1uA1 ILE 62 HG13 0.09 -0.02 -0.08 -0.04 1.21 1.16 3i1uA1 ILE 62 HG23 0.22 -0.02 -0.21 -0.04 0.93 0.88 3i1uA1 ILE 62 HD13 0.15 0.01 -0.11 -0.04 0.88 0.88 3i1uA1 TRP 63 H 0.62 0.64 0.27 -0.55 7.97 8.96 3i1uA1 TRP 63 HA 0.35 0.20 0.95 -0.75 4.62 5.37 3i1uA1 TRP 63 HB2 -0.54 0.03 0.07 -0.04 3.23 2.75 3i1uA1 TRP 63 HB3 -0.12 0.00 0.30 -0.04 3.23 3.37 3i1uA1 TRP 63 HD1 -1.38 -0.13 -0.22 -0.04 7.22 5.45 3i1uA1 TRP 63 HE1 -0.36 -0.10 -0.13 -0.04 10.20 9.56 3i1uA1 TRP 63 HE3 0.01 0.05 -0.04 -0.04 7.59 7.58 3i1uA1 TRP 63 HZ2 0.08 -0.07 -0.06 -0.04 7.44 7.34 3i1uA1 TRP 63 HZ3 -0.02 0.02 -0.12 -0.04 7.13 6.96 3i1uA1 TRP 63 HH2 -0.00 -0.02 -0.11 -0.04 7.19 7.01 3i1uA1 ILE 64 H -0.64 0.76 0.36 -0.55 8.25 8.18 3i1uA1 ILE 64 HA -0.15 0.32 1.00 -0.75 4.18 4.59 3i1uA1 ILE 64 HB 0.00 -0.05 0.11 -0.04 1.89 1.91 3i1uA1 ILE 64 HG12 0.15 0.03 -0.14 -0.04 1.49 1.50 3i1uA1 ILE 64 HG13 0.12 -0.02 -0.55 -0.04 1.21 0.71 3i1uA1 ILE 64 HG23 0.16 -0.02 -0.15 -0.04 0.93 0.88 3i1uA1 ILE 64 HD13 0.24 -0.00 -0.14 -0.04 0.88 0.94 3i1uA1 ASP 65 H -0.15 0.59 0.39 -0.55 8.40 8.69 3i1uA1 ASP 65 HA -0.21 0.26 1.13 -0.75 4.63 5.06 3i1uA1 ASP 65 HB2 0.19 0.00 0.13 -0.04 2.71 2.99 3i1uA1 ASP 65 HB3 0.27 0.02 0.01 -0.04 2.70 2.97 3i1uA1 LEU 66 H -0.00 0.66 0.32 -0.55 8.37 8.80 3i1uA1 LEU 66 HA 0.01 0.18 0.86 -0.75 4.35 4.65 3i1uA1 LEU 66 HB2 -0.04 0.15 0.07 -0.04 1.64 1.78 3i1uA1 LEU 66 HB3 -0.03 -0.09 -0.06 -0.04 1.64 1.42 3i1uA1 LEU 66 HG 0.01 0.09 -0.44 -0.04 1.64 1.27 3i1uA1 LEU 66 HD13 -0.01 0.01 -0.26 -0.04 0.93 0.63 3i1uA1 LEU 66 HD23 -0.14 -0.00 -0.04 -0.04 0.89 0.67 3i1uA1 GLY 67 H -0.01 0.26 0.20 -0.55 8.43 8.33 3i1uA1 GLY 67 HA2 0.04 0.15 0.29 -0.51 4.01 3.98 3i1uA1 GLY 67 HA3 -0.03 0.09 0.31 -0.51 4.01 3.87 3i1uA1 ILE 68 H -0.08 0.16 -0.25 -0.55 8.25 7.53 3i1uA1 ILE 68 HA 0.09 0.03 0.33 -0.75 4.18 3.87 3i1uA1 ILE 68 HB 0.08 0.04 -0.05 -0.04 1.89 1.92 3i1uA1 ILE 68 HG12 0.09 -0.10 -0.13 -0.04 1.49 1.31 3i1uA1 ILE 68 HG13 0.18 0.04 -0.06 -0.04 1.21 1.33 3i1uA1 ILE 68 HG23 -0.39 0.01 -0.12 -0.04 0.93 0.40 3i1uA1 ILE 68 HD13 0.43 0.02 -0.16 -0.04 0.88 1.13 3i1uA1 HIS 69 H -0.08 0.06 -0.16 -0.55 8.41 7.69 3i1uA1 HIS 69 HA 0.08 0.41 0.94 -0.75 4.63 5.31 3i1uA1 HIS 69 HB2 0.06 -0.06 0.19 -0.04 3.26 3.42 3i1uA1 HIS 69 HB3 0.04 0.02 0.09 -0.04 3.20 3.32 3i1uA1 HIS 69 HD2 0.08 0.20 0.03 -0.04 6.97 7.24 3i1uA1 HIS 69 HE1 0.27 0.07 -0.06 -0.04 7.75 7.99 3i1uA1 SER 70 H 0.25 0.36 0.11 -0.55 8.46 8.63 3i1uA1 SER 70 HA 0.32 0.03 0.03 -0.75 4.49 4.12 3i1uA1 SER 70 HB2 0.50 0.07 -0.46 -0.04 3.95 4.02 3i1uA1 SER 70 HB3 0.39 -0.09 -0.15 -0.04 3.93 4.04 3i1uA1 ARG 71 H 0.11 0.20 -0.07 -0.55 8.46 8.15 3i1uA1 ARG 71 HA 0.04 0.16 0.49 -0.75 4.34 4.28 3i1uA1 ARG 71 HB2 -0.33 -0.03 0.16 -0.04 1.90 1.65 3i1uA1 ARG 71 HB3 -0.13 0.05 -0.13 -0.04 1.80 1.55 3i1uA1 ARG 71 HG2 -0.23 -0.05 -0.16 -0.04 1.67 1.19 3i1uA1 ARG 71 HG3 -0.45 -0.05 -0.23 -0.04 1.67 0.90 3i1uA1 ARG 71 HD2 -1.44 -0.08 -0.04 -0.04 3.22 1.62 3i1uA1 ARG 71 HD3 -0.48 0.31 -0.09 -0.04 3.22 2.92 3i1uA1 GLU 72 H 0.23 0.40 -0.43 -0.55 8.60 8.25 3i1uA1 GLU 72 HA 0.34 0.12 0.61 -0.75 4.29 4.61 3i1uA1 GLU 72 HB2 0.22 0.08 0.28 -0.04 2.09 2.63 3i1uA1 GLU 72 HB3 0.29 -0.16 0.22 -0.04 1.99 2.29 3i1uA1 GLU 72 HG2 0.48 0.13 0.02 -0.04 2.34 2.93 3i1uA1 GLU 72 HG3 0.17 -0.04 -0.02 -0.04 2.34 2.41 3i1uA1 TRP 73 H 0.33 0.64 0.06 -0.55 7.97 8.46 3i1uA1 TRP 73 HA 0.17 0.02 0.17 -0.75 4.62 4.22 3i1uA1 TRP 73 HB2 -0.26 0.16 0.17 -0.04 3.23 3.26 3i1uA1 TRP 73 HB3 -0.44 -0.06 0.00 -0.04 3.23 2.69 3i1uA1 TRP 73 HD1 0.21 0.09 -0.02 -0.04 7.22 7.46 3i1uA1 TRP 73 HE1 -0.07 -0.01 -0.00 -0.04 10.20 10.08 3i1uA1 TRP 73 HE3 -0.96 -0.04 -0.00 -0.04 7.59 6.55 3i1uA1 TRP 73 HZ2 -0.93 0.02 -0.29 -0.04 7.44 6.20 3i1uA1 TRP 73 HZ3 -0.17 -0.03 -0.02 -0.04 7.13 6.86 3i1uA1 TRP 73 HH2 -0.45 0.01 -0.03 -0.04 7.19 6.68 3i1uA1 ILE 74 H 0.33 0.18 -0.19 -0.55 8.25 8.02 3i1uA1 ILE 74 HA 0.41 0.08 0.42 -0.75 4.18 4.34 3i1uA1 ILE 74 HB 0.27 0.07 0.03 -0.04 1.89 2.22 3i1uA1 ILE 74 HG12 0.13 0.00 -0.04 -0.04 1.49 1.54 3i1uA1 ILE 74 HG13 0.10 -0.03 -0.08 -0.04 1.21 1.16 3i1uA1 ILE 74 HG23 0.21 0.02 -0.12 -0.04 0.93 1.00 3i1uA1 ILE 74 HD13 0.10 0.02 -0.03 -0.04 0.88 0.93 3i1uA1 THR 75 H 0.21 0.60 -0.23 -0.55 8.28 8.31 3i1uA1 THR 75 HA 0.03 0.09 0.42 -0.75 4.39 4.17 3i1uA1 THR 75 HB 0.04 -0.01 0.05 -0.04 4.32 4.36 3i1uA1 THR 75 HG23 0.16 0.01 -0.19 -0.04 1.22 1.16 3i1uA1 GLN 76 H 0.05 0.23 -0.00 -0.55 8.47 8.20 3i1uA1 GLN 76 HA -0.10 0.16 0.46 -0.75 4.36 4.13 3i1uA1 GLN 76 HB2 -0.17 0.07 0.08 -0.04 2.15 2.09 3i1uA1 GLN 76 HB3 -0.29 -0.03 -0.02 -0.04 2.02 1.64 3i1uA1 GLN 76 HG2 -0.88 -0.06 0.00 -0.04 2.40 1.42 3i1uA1 GLN 76 HG3 -0.23 0.14 0.04 -0.04 2.39 2.30 3i1uA1 GLN 76 HE21 0.26 0.25 -0.01 -0.04 6.97 7.43 3i1uA1 GLN 76 HE22 -0.24 -0.08 0.03 -0.04 7.69 7.36 3i1uA1 ALA 77 H 0.13 0.43 -0.25 -0.55 8.40 8.17 3i1uA1 ALA 77 HA 0.08 0.03 0.42 -0.75 4.34 4.12 3i1uA1 ALA 77 HB3 0.14 0.03 0.05 -0.04 1.41 1.59 3i1uA1 THR 78 H -0.04 0.49 -0.16 -0.55 8.28 8.02 3i1uA1 THR 78 HA -0.18 0.03 0.52 -0.75 4.39 4.01 3i1uA1 THR 78 HB -0.23 0.09 0.18 -0.04 4.32 4.31 3i1uA1 THR 78 HG23 -0.81 -0.02 -0.09 -0.04 1.22 0.25 3i1uA1 GLY 79 H -0.17 0.52 -0.20 -0.55 8.43 8.03 3i1uA1 GLY 79 HA2 -0.25 0.01 0.35 -0.51 4.01 3.61 3i1uA1 GLY 79 HA3 -0.12 0.04 0.27 -0.51 4.01 3.70 3i1uA1 VAL 80 H -0.11 0.51 -0.13 -0.55 8.24 7.97 3i1uA1 VAL 80 HA -0.31 0.01 0.46 -0.75 4.13 3.53 3i1uA1 VAL 80 HB -0.11 0.16 0.14 -0.04 2.12 2.27 3i1uA1 VAL 80 HG13 -1.23 -0.01 -0.13 -0.04 0.97 -0.44 3i1uA1 VAL 80 HG23 -0.26 0.02 0.02 -0.04 0.95 0.69 3i1uA1 TRP 81 H 0.12 0.44 -0.19 -0.55 7.97 7.80 3i1uA1 TRP 81 HA -0.15 0.02 0.41 -0.75 4.62 4.15 3i1uA1 TRP 81 HB2 -0.03 0.09 0.13 -0.04 3.23 3.38 3i1uA1 TRP 81 HB3 -0.15 0.09 0.15 -0.04 3.23 3.28 3i1uA1 TRP 81 HD1 -0.06 -0.00 -0.01 -0.04 7.22 7.10 3i1uA1 TRP 81 HE1 -0.10 -0.01 -0.03 -0.04 10.20 10.02 3i1uA1 TRP 81 HE3 0.10 0.07 -0.36 -0.04 7.59 7.36 3i1uA1 TRP 81 HZ2 -0.04 0.01 -0.05 -0.04 7.44 7.32 3i1uA1 TRP 81 HZ3 -0.18 0.00 -0.11 -0.04 7.13 6.80 3i1uA1 TRP 81 HH2 0.00 0.02 -0.05 -0.04 7.19 7.13 3i1uA1 PHE 82 H 0.06 0.65 -0.10 -0.55 8.34 8.40 3i1uA1 PHE 82 HA -0.62 -0.01 0.37 -0.75 4.62 3.60 3i1uA1 PHE 82 HB2 -0.30 0.14 0.14 -0.04 3.15 3.10 3i1uA1 PHE 82 HB3 -0.94 -0.03 -0.10 -0.04 3.06 1.95 3i1uA1 PHE 82 HD2 0.13 -0.03 -0.07 -0.04 7.28 7.27 3i1uA1 PHE 82 HE2 0.12 0.04 -0.06 -0.04 7.38 7.44 3i1uA1 PHE 82 HZ 0.01 -0.04 -0.24 -0.04 7.32 7.01 3i1uA1 ALA 83 H -0.19 0.51 -0.24 -0.55 8.40 7.94 3i1uA1 ALA 83 HA -0.51 0.00 0.30 -0.75 4.34 3.38 3i1uA1 ALA 83 HB3 0.28 0.02 0.08 -0.04 1.41 1.75 3i1uA1 LYS 84 H -0.13 0.45 -0.15 -0.55 8.42 8.04 3i1uA1 LYS 84 HA -0.08 0.03 0.44 -0.75 4.32 3.95 3i1uA1 LYS 84 HB2 0.13 -0.01 0.09 -0.04 1.87 2.04 3i1uA1 LYS 84 HB3 -0.58 0.09 0.14 -0.04 1.79 1.40 3i1uA1 LYS 84 HG2 -0.51 0.02 -0.02 -0.04 1.46 0.91 3i1uA1 LYS 84 HG3 -0.44 -0.02 -0.20 -0.04 1.46 0.76 3i1uA1 LYS 84 HD2 -0.07 -0.03 0.04 -0.04 1.69 1.59 3i1uA1 LYS 84 HD3 0.11 -0.04 -0.00 -0.04 1.68 1.71 3i1uA1 LYS 84 HE2 0.07 0.16 -0.08 -0.04 2.99 3.09 3i1uA1 LYS 84 HE3 -0.08 -0.01 -0.07 -0.04 2.99 2.78 3i1uA1 LYS 85 H -0.82 0.62 -0.10 -0.55 8.42 7.56 3i1uA1 LYS 85 HA -0.70 -0.02 0.36 -0.75 4.32 3.20 3i1uA1 LYS 85 HB2 -1.72 0.02 0.07 -0.04 1.87 0.19 3i1uA1 LYS 85 HB3 -1.16 0.10 0.15 -0.04 1.79 0.85 3i1uA1 LYS 85 HG2 -1.34 -0.03 -0.06 -0.04 1.46 -0.01 3i1uA1 LYS 85 HG3 -1.01 -0.03 -0.20 -0.04 1.46 0.18 3i1uA1 LYS 85 HD2 -0.50 -0.03 0.04 -0.04 1.69 1.15 3i1uA1 LYS 85 HD3 -0.89 0.01 -0.01 -0.04 1.68 0.74 3i1uA1 LYS 85 HE2 0.16 0.01 -0.04 -0.04 2.99 3.08 3i1uA1 LYS 85 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.85 3i1uA1 PHE 86 H -0.80 0.65 -0.16 -0.55 8.34 7.48 3i1uA1 PHE 86 HA -0.86 -0.05 0.33 -0.75 4.62 3.28 3i1uA1 PHE 86 HB2 -0.63 0.16 0.08 -0.04 3.15 2.72 3i1uA1 PHE 86 HB3 -0.27 -0.02 -0.03 -0.04 3.06 2.70 3i1uA1 PHE 86 HD2 -2.01 -0.04 -0.07 -0.04 7.28 5.12 3i1uA1 PHE 86 HE2 -0.92 -0.05 -0.11 -0.04 7.38 6.26 3i1uA1 PHE 86 HZ -0.23 -0.06 -0.12 -0.04 7.32 6.86 3i1uA1 THR 87 H -0.12 0.38 -0.25 -0.55 8.28 7.74 3i1uA1 THR 87 HA -0.05 0.05 0.43 -0.75 4.39 4.07 3i1uA1 THR 87 HB -1.08 -0.02 0.06 -0.04 4.32 3.24 3i1uA1 THR 87 HG23 -0.04 0.04 0.02 -0.04 1.22 1.20 3i1uA1 GLU 88 H -0.21 0.33 -0.22 -0.55 8.60 7.95 3i1uA1 GLU 88 HA -0.06 0.09 0.58 -0.75 4.29 4.14 3i1uA1 GLU 88 HB2 -0.26 0.05 0.13 -0.04 2.09 1.97 3i1uA1 GLU 88 HB3 -0.13 -0.07 -0.02 -0.04 1.99 1.73 3i1uA1 GLU 88 HG2 -0.10 -0.03 -0.02 -0.04 2.34 2.15 3i1uA1 GLU 88 HG3 -0.20 0.15 -0.03 -0.04 2.34 2.22 3i1uA1 ASP 89 H -0.10 0.51 -0.08 -0.55 8.40 8.18 3i1uA1 ASP 89 HA 0.02 0.08 0.44 -0.75 4.63 4.41 3i1uA1 ASP 89 HB2 -0.22 0.19 0.08 -0.04 2.71 2.71 3i1uA1 ASP 89 HB3 0.14 -0.17 0.03 -0.04 2.70 2.66 3i1uA1 TYR 90 H 0.28 0.46 -0.15 -0.55 8.29 8.33 3i1uA1 TYR 90 HA 0.17 -0.08 0.44 -0.75 4.56 4.33 3i1uA1 TYR 90 HB2 0.15 0.03 0.05 -0.04 3.06 3.25 3i1uA1 TYR 90 HB3 0.07 0.08 0.08 -0.04 2.98 3.17 3i1uA1 TYR 90 HD2 -0.08 -0.01 -0.09 -0.04 7.15 6.93 3i1uA1 TYR 90 HE2 -0.05 0.06 -0.05 -0.04 6.85 6.76 3i1uA1 GLY 91 H -0.52 0.07 0.17 -0.55 8.43 7.61 3i1uA1 GLY 91 HA2 -0.41 -0.03 0.28 -0.51 4.01 3.34 3i1uA1 GLY 91 HA3 -0.30 0.17 0.60 -0.51 4.01 3.97 3i1uA1 GLN 92 H -0.05 0.39 -0.22 -0.55 8.47 8.04 3i1uA1 GLN 92 HA -0.03 0.16 0.87 -0.75 4.36 4.61 3i1uA1 GLN 92 HB2 0.01 -0.01 0.08 -0.04 2.15 2.18 3i1uA1 GLN 92 HB3 -0.00 -0.09 -0.02 -0.04 2.02 1.87 3i1uA1 GLN 92 HG2 -0.02 0.11 -0.39 -0.04 2.40 2.07 3i1uA1 GLN 92 HG3 -0.01 0.04 -0.04 -0.04 2.39 2.34 3i1uA1 GLN 92 HE21 -0.02 -0.08 -0.04 -0.04 6.97 6.79 3i1uA1 GLN 92 HE22 -0.02 0.06 -0.16 -0.04 7.69 7.54 3i1uA1 ASP 93 H 0.06 0.51 0.25 -0.55 8.40 8.67 3i1uA1 ASP 93 HA 0.04 0.21 0.78 -0.75 4.63 4.91 3i1uA1 ASP 93 HB2 0.10 0.08 0.11 -0.04 2.71 2.96 3i1uA1 ASP 93 HB3 0.20 -0.02 0.17 -0.04 2.70 3.01 3i1uA1 PRO 94 HA -0.02 0.11 0.34 -0.51 4.44 4.36 3i1uA1 PRO 94 HB2 -0.00 -0.02 0.07 -0.04 2.28 2.29 3i1uA1 PRO 94 HB3 -0.01 0.06 0.06 -0.04 2.02 2.09 3i1uA1 PRO 94 HG2 -0.00 0.04 0.10 -0.04 2.03 2.12 3i1uA1 PRO 94 HG3 -0.01 0.11 0.07 -0.04 2.03 2.16 3i1uA1 PRO 94 HD2 0.02 0.02 0.23 -0.04 3.68 3.91 3i1uA1 PRO 94 HD3 0.01 0.39 0.35 -0.04 3.65 4.36 3i1uA1 SER 95 H 0.03 0.13 -0.11 -0.55 8.46 7.96 3i1uA1 SER 95 HA -0.00 0.13 0.37 -0.75 4.49 4.22 3i1uA1 SER 95 HB2 -0.01 0.03 0.06 -0.04 3.95 3.99 3i1uA1 SER 95 HB3 0.03 -0.05 0.05 -0.04 3.93 3.92 3i1uA1 PHE 96 H 0.22 0.08 -0.18 -0.55 8.34 7.91 3i1uA1 PHE 96 HA 0.05 0.08 0.40 -0.75 4.62 4.39 3i1uA1 PHE 96 HB2 0.24 -0.03 0.03 -0.04 3.15 3.35 3i1uA1 PHE 96 HB3 0.12 0.07 -0.03 -0.04 3.06 3.18 3i1uA1 PHE 96 HD2 0.17 -0.01 -0.21 -0.04 7.28 7.18 3i1uA1 PHE 96 HE2 -0.15 0.12 -0.01 -0.04 7.38 7.30 3i1uA1 PHE 96 HZ -0.80 0.01 -0.04 -0.04 7.32 6.46 3i1uA1 THR 97 H 0.08 0.51 -0.25 -0.55 8.28 8.07 3i1uA1 THR 97 HA 0.04 -0.00 0.44 -0.75 4.39 4.11 3i1uA1 THR 97 HB -0.06 0.13 0.09 -0.04 4.32 4.44 3i1uA1 THR 97 HG23 -0.28 0.01 -0.07 -0.04 1.22 0.84 3i1uA1 ALA 98 H -0.03 0.47 -0.16 -0.55 8.40 8.14 3i1uA1 ALA 98 HA -0.02 0.02 0.39 -0.75 4.34 3.97 3i1uA1 ALA 98 HB3 -0.03 0.02 0.09 -0.04 1.41 1.46 3i1uA1 ILE 99 H -0.10 0.37 -0.22 -0.55 8.25 7.75 3i1uA1 ILE 99 HA -0.09 0.05 0.44 -0.75 4.18 3.83 3i1uA1 ILE 99 HB -0.25 0.06 0.14 -0.04 1.89 1.79 3i1uA1 ILE 99 HG12 -0.05 0.03 -0.15 -0.04 1.49 1.28 3i1uA1 ILE 99 HG13 -0.05 0.05 -0.02 -0.04 1.21 1.14 3i1uA1 ILE 99 HG23 -0.11 -0.01 -0.20 -0.04 0.93 0.58 3i1uA1 ILE 99 HD13 0.03 -0.05 -0.16 -0.04 0.88 0.67 3i1uA1 LEU 100 H -0.40 0.53 -0.02 -0.55 8.37 7.93 3i1uA1 LEU 100 HA -0.25 0.29 0.46 -0.75 4.35 4.11 3i1uA1 LEU 100 HB2 -0.44 0.04 0.10 -0.04 1.64 1.31 3i1uA1 LEU 100 HB3 -0.46 -0.03 -0.01 -0.04 1.64 1.10 3i1uA1 LEU 100 HG -0.85 -0.07 -0.04 -0.04 1.64 0.64 3i1uA1 LEU 100 HD13 -0.22 -0.02 -0.08 -0.04 0.93 0.58 3i1uA1 LEU 100 HD23 -0.21 0.01 -0.06 -0.04 0.89 0.59 3i1uA1 ASP 101 H -0.03 0.41 -0.32 -0.55 8.40 7.90 3i1uA1 ASP 101 HA -0.00 0.02 0.60 -0.75 4.63 4.49 3i1uA1 ASP 101 HB2 0.01 0.09 0.11 -0.04 2.71 2.88 3i1uA1 ASP 101 HB3 0.01 -0.07 0.00 -0.04 2.70 2.61 3i1uA1 SER 102 H -0.06 0.34 -0.31 -0.55 8.46 7.88 3i1uA1 SER 102 HA -0.02 0.11 0.89 -0.75 4.49 4.72 3i1uA1 SER 102 HB2 -0.03 0.13 0.12 -0.04 3.95 4.13 3i1uA1 SER 102 HB3 -0.01 -0.04 0.03 -0.04 3.93 3.86 3i1uA1 MET 103 H -0.07 0.37 0.17 -0.55 8.47 8.39 3i1uA1 MET 103 HA 0.01 0.27 0.93 -0.75 4.52 4.97 3i1uA1 MET 103 HB2 -0.04 -0.07 -0.09 -0.04 2.15 1.91 3i1uA1 MET 103 HB3 0.03 0.02 -0.01 -0.04 2.03 2.02 3i1uA1 MET 103 HG2 0.01 0.12 -0.26 -0.04 2.63 2.46 3i1uA1 MET 103 HG3 -0.02 -0.06 -0.25 -0.04 2.56 2.19 3i1uA1 MET 103 HE3 0.08 0.00 -0.32 -0.04 2.10 1.82 3i1uA1 ASP 104 H 0.05 0.47 0.20 -0.55 8.40 8.58 3i1uA1 ASP 104 HA -0.07 0.29 1.04 -0.75 4.63 5.13 3i1uA1 ASP 104 HB2 0.20 -0.01 -0.00 -0.04 2.71 2.85 3i1uA1 ASP 104 HB3 -0.24 -0.02 -0.01 -0.04 2.70 2.40 3i1uA1 ILE 105 H -0.08 0.61 0.35 -0.55 8.25 8.59 3i1uA1 ILE 105 HA 0.17 0.18 1.05 -0.75 4.18 4.82 3i1uA1 ILE 105 HB -0.10 -0.02 0.13 -0.04 1.89 1.85 3i1uA1 ILE 105 HG12 -0.03 -0.01 -0.10 -0.04 1.49 1.31 3i1uA1 ILE 105 HG13 -0.11 0.05 -0.42 -0.04 1.21 0.69 3i1uA1 ILE 105 HG23 0.04 -0.02 -0.18 -0.04 0.93 0.73 3i1uA1 ILE 105 HD13 -0.41 -0.01 -0.10 -0.04 0.88 0.31 3i1uA1 PHE 106 H 0.51 0.77 0.34 -0.55 8.34 9.40 3i1uA1 PHE 106 HA 0.23 0.33 1.05 -0.75 4.62 5.48 3i1uA1 PHE 106 HB2 0.68 -0.03 0.17 -0.04 3.15 3.92 3i1uA1 PHE 106 HB3 0.38 -0.07 -0.03 -0.04 3.06 3.31 3i1uA1 PHE 106 HD2 0.37 -0.00 -0.19 -0.04 7.28 7.42 3i1uA1 PHE 106 HE2 0.27 0.04 -0.15 -0.04 7.38 7.50 3i1uA1 PHE 106 HZ 0.29 0.02 -0.11 -0.04 7.32 7.48 3i1uA1 LEU 107 H 0.18 0.74 0.29 -0.55 8.37 9.03 3i1uA1 LEU 107 HA -0.11 0.27 0.95 -0.75 4.35 4.70 3i1uA1 LEU 107 HB2 0.33 0.03 -0.10 -0.04 1.64 1.87 3i1uA1 LEU 107 HB3 0.37 0.00 0.19 -0.04 1.64 2.15 3i1uA1 LEU 107 HG 0.08 -0.11 -0.29 -0.04 1.64 1.29 3i1uA1 LEU 107 HD13 0.18 0.02 -0.10 -0.04 0.93 0.99 3i1uA1 LEU 107 HD23 0.11 0.04 -0.06 -0.04 0.89 0.94 3i1uA1 GLU 108 H -0.39 0.80 0.38 -0.55 8.60 8.84 3i1uA1 GLU 108 HA -0.02 0.22 1.07 -0.75 4.29 4.80 3i1uA1 GLU 108 HB2 -0.22 0.04 0.00 -0.04 2.09 1.86 3i1uA1 GLU 108 HB3 -0.14 -0.10 0.25 -0.04 1.99 1.97 3i1uA1 GLU 108 HG2 0.09 -0.14 -0.36 -0.04 2.34 1.88 3i1uA1 GLU 108 HG3 0.09 0.27 -0.04 -0.04 2.34 2.63 3i1uA1 ILE 109 H 0.05 0.26 0.09 -0.55 8.25 8.09 3i1uA1 ILE 109 HA -0.02 0.06 0.30 -0.75 4.18 3.77 3i1uA1 ILE 109 HB 0.07 0.00 0.03 -0.04 1.89 1.95 3i1uA1 ILE 109 HG12 0.01 -0.02 -0.21 -0.04 1.49 1.23 3i1uA1 ILE 109 HG13 0.07 0.02 -0.13 -0.04 1.21 1.13 3i1uA1 ILE 109 HG23 -0.06 -0.02 -0.08 -0.04 0.93 0.74 3i1uA1 ILE 109 HD13 0.11 0.02 -0.13 -0.04 0.88 0.83 3i1uA1 VAL 110 H 0.08 0.16 -0.13 -0.55 8.24 7.79 3i1uA1 VAL 110 HA -0.09 0.19 0.84 -0.75 4.13 4.31 3i1uA1 VAL 110 HB 0.18 0.01 0.13 -0.04 2.12 2.40 3i1uA1 VAL 110 HG13 -0.12 -0.03 -0.17 -0.04 0.97 0.62 3i1uA1 VAL 110 HG23 -0.14 0.01 -0.18 -0.04 0.95 0.60 3i1uA1 THR 111 H 0.04 0.55 -0.02 -0.55 8.28 8.30 3i1uA1 THR 111 HA 0.14 0.08 0.28 -0.75 4.39 4.14 3i1uA1 THR 111 HB 0.11 -0.07 -0.29 -0.04 4.32 4.03 3i1uA1 THR 111 HG23 0.25 -0.02 -0.04 -0.04 1.22 1.37 3i1uA1 ASN 112 H 0.10 0.20 -0.41 -0.55 8.53 7.88 3i1uA1 ASN 112 HA 0.14 0.05 0.81 -0.75 4.76 5.01 3i1uA1 ASN 112 HB2 0.15 0.07 0.01 -0.04 2.88 3.08 3i1uA1 ASN 112 HB3 0.18 0.25 0.12 -0.04 2.79 3.29 3i1uA1 ASN 112 HD21 0.30 0.46 -0.12 -0.04 7.03 7.63 3i1uA1 ASN 112 HD22 0.24 0.26 0.06 -0.04 7.74 8.26 3i1uA1 PRO 113 HA 0.20 0.10 0.43 -0.51 4.44 4.66 3i1uA1 PRO 113 HB2 0.13 -0.00 -0.04 -0.04 2.28 2.33 3i1uA1 PRO 113 HB3 0.18 0.13 0.08 -0.04 2.02 2.37 3i1uA1 PRO 113 HG2 0.12 -0.14 0.01 -0.04 2.03 1.98 3i1uA1 PRO 113 HG3 0.15 0.25 -0.01 -0.04 2.03 2.38 3i1uA1 PRO 113 HD2 0.12 0.00 0.11 -0.04 3.68 3.88 3i1uA1 PRO 113 HD3 0.13 0.41 -0.30 -0.04 3.65 3.86 3i1uA1 ASP 114 H 0.15 0.08 -0.10 -0.55 8.40 7.98 3i1uA1 ASP 114 HA 0.11 0.15 0.44 -0.75 4.63 4.57 3i1uA1 ASP 114 HB2 0.12 -0.11 0.10 -0.04 2.71 2.79 3i1uA1 ASP 114 HB3 0.06 0.14 -0.01 -0.04 2.70 2.85 3i1uA1 GLY 115 H 0.23 0.04 -0.17 -0.55 8.43 7.97 3i1uA1 GLY 115 HA2 0.28 0.08 0.38 -0.51 4.01 4.24 3i1uA1 GLY 115 HA3 0.43 0.18 0.23 -0.51 4.01 4.34 3i1uA1 PHE 116 H 0.38 0.38 -0.23 -0.55 8.34 8.32 3i1uA1 PHE 116 HA 0.29 0.13 0.37 -0.75 4.62 4.66 3i1uA1 PHE 116 HB2 0.14 0.08 0.09 -0.04 3.15 3.42 3i1uA1 PHE 116 HB3 0.08 0.00 0.13 -0.04 3.06 3.24 3i1uA1 PHE 116 HD2 0.07 0.04 0.01 -0.04 7.28 7.36 3i1uA1 PHE 116 HE2 -0.45 -0.01 -0.22 -0.04 7.38 6.66 3i1uA1 PHE 116 HZ -0.28 0.12 -0.02 -0.04 7.32 7.11 3i1uA1 ALA 117 H 0.21 0.59 -0.04 -0.55 8.40 8.62 3i1uA1 ALA 117 HA -0.02 -0.05 0.50 -0.75 4.34 4.01 3i1uA1 ALA 117 HB3 0.06 0.02 0.14 -0.04 1.41 1.59 3i1uA1 PHE 118 H 0.24 0.45 -0.31 -0.55 8.34 8.17 3i1uA1 PHE 118 HA -0.07 -0.02 0.37 -0.75 4.62 4.15 3i1uA1 PHE 118 HB2 -0.20 0.08 0.12 -0.04 3.15 3.10 3i1uA1 PHE 118 HB3 -0.19 0.12 0.08 -0.04 3.06 3.03 3i1uA1 PHE 118 HD2 -0.31 0.02 -0.03 -0.04 7.28 6.91 3i1uA1 PHE 118 HE2 -0.29 0.02 -0.04 -0.04 7.38 7.03 3i1uA1 PHE 118 HZ -0.28 0.04 -0.04 -0.04 7.32 7.01 3i1uA1 THR 119 H 0.25 0.51 -0.19 -0.55 8.28 8.31 3i1uA1 THR 119 HA 0.08 0.22 0.28 -0.75 4.39 4.22 3i1uA1 THR 119 HB 0.15 0.01 0.10 -0.04 4.32 4.54 3i1uA1 THR 119 HG23 0.36 0.03 -0.14 -0.04 1.22 1.43 3i1uA1 HIS 120 H 0.12 0.33 -0.33 -0.55 8.41 7.98 3i1uA1 HIS 120 HA 0.13 0.13 0.74 -0.75 4.63 4.88 3i1uA1 HIS 120 HB2 -0.14 0.09 0.19 -0.04 3.26 3.36 3i1uA1 HIS 120 HB3 -0.08 -0.04 0.02 -0.04 3.20 3.06 3i1uA1 HIS 120 HD2 -0.93 0.27 0.00 -0.04 6.97 6.27 3i1uA1 HIS 120 HE1 -0.69 0.00 -0.31 -0.04 7.75 6.70 3i1uA1 SER 121 H -0.04 0.35 0.05 -0.55 8.46 8.28 3i1uA1 SER 121 HA -0.05 0.14 0.59 -0.75 4.49 4.42 3i1uA1 SER 121 HB2 -0.08 -0.01 0.06 -0.04 3.95 3.87 3i1uA1 SER 121 HB3 -0.04 -0.05 0.06 -0.04 3.93 3.86 3i1uA1 GLN 122 H -0.36 0.38 -0.03 -0.55 8.47 7.91 3i1uA1 GLN 122 HA -0.27 0.22 1.02 -0.75 4.36 4.58 3i1uA1 GLN 122 HB2 -2.04 -0.00 0.07 -0.04 2.15 0.14 3i1uA1 GLN 122 HB3 -0.67 -0.03 -0.04 -0.04 2.02 1.24 3i1uA1 GLN 122 HG2 -0.40 -0.11 -0.40 -0.04 2.40 1.45 3i1uA1 GLN 122 HG3 -0.44 -0.04 -0.07 -0.04 2.39 1.80 3i1uA1 GLN 122 HE21 -0.07 -0.01 -0.00 -0.04 6.97 6.85 3i1uA1 GLN 122 HE22 -0.09 -0.06 -0.07 -0.04 7.69 7.44 3i1uA1 ASN 123 H -0.39 0.58 0.12 -0.55 8.53 8.29 3i1uA1 ASN 123 HA -0.07 0.13 0.88 -0.75 4.76 4.95 3i1uA1 ASN 123 HB2 0.01 0.11 -0.25 -0.04 2.88 2.70 3i1uA1 ASN 123 HB3 0.26 -0.04 0.06 -0.04 2.79 3.03 3i1uA1 ASN 123 HD21 0.28 0.02 -0.07 -0.04 7.03 7.22 3i1uA1 ASN 123 HD22 0.47 0.04 -0.05 -0.04 7.74 8.16 3i1uA1 ARG 124 H -0.09 0.21 0.12 -0.55 8.46 8.14 3i1uA1 ARG 124 HA -0.19 0.26 0.48 -0.75 4.34 4.14 3i1uA1 ARG 124 HB2 -0.23 0.09 0.15 -0.04 1.90 1.86 3i1uA1 ARG 124 HB3 -0.18 -0.06 0.12 -0.04 1.80 1.64 3i1uA1 ARG 124 HG2 -0.40 -0.01 0.02 -0.04 1.67 1.24 3i1uA1 ARG 124 HG3 -0.44 -0.03 -0.09 -0.04 1.67 1.07 3i1uA1 ARG 124 HD2 -1.14 0.01 0.18 -0.04 3.22 2.23 3i1uA1 ARG 124 HD3 -0.96 0.05 0.07 -0.04 3.22 2.34 3i1uA1 LEU 125 H -0.00 0.02 -0.42 -0.55 8.37 7.43 3i1uA1 LEU 125 HA -0.18 0.23 0.77 -0.75 4.35 4.41 3i1uA1 LEU 125 HB2 -0.02 -0.00 0.03 -0.04 1.64 1.60 3i1uA1 LEU 125 HB3 -0.12 -0.01 0.14 -0.04 1.64 1.61 3i1uA1 LEU 125 HG -0.08 -0.06 -0.13 -0.04 1.64 1.33 3i1uA1 LEU 125 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 3i1uA1 LEU 125 HD23 -0.08 0.04 -0.08 -0.04 0.89 0.73 3i1uA1 TRP 126 H 0.28 0.48 -0.23 -0.55 7.97 7.96 3i1uA1 TRP 126 HA 0.03 -0.01 0.46 -0.75 4.62 4.36 3i1uA1 TRP 126 HB2 0.32 0.07 0.07 -0.04 3.23 3.64 3i1uA1 TRP 126 HB3 0.22 0.05 0.01 -0.04 3.23 3.47 3i1uA1 TRP 126 HD1 0.11 -0.06 -0.20 -0.04 7.22 7.03 3i1uA1 TRP 126 HE1 -0.05 0.29 -0.31 -0.04 10.20 10.08 3i1uA1 TRP 126 HE3 0.16 -0.01 -0.01 -0.04 7.59 7.69 3i1uA1 TRP 126 HZ2 -0.13 0.10 -0.14 -0.04 7.44 7.23 3i1uA1 TRP 126 HZ3 0.02 0.01 0.01 -0.04 7.13 7.13 3i1uA1 TRP 126 HH2 -0.09 0.05 0.06 -0.04 7.19 7.17 3i1uA1 ARG 127 H -0.99 0.06 0.26 -0.55 8.46 7.24 3i1uA1 ARG 127 HA -0.12 -0.04 0.81 -0.75 4.34 4.24 3i1uA1 ARG 127 HB2 -0.36 0.09 0.05 -0.04 1.90 1.65 3i1uA1 ARG 127 HB3 -0.47 0.02 0.21 -0.04 1.80 1.51 3i1uA1 ARG 127 HG2 -0.30 -0.05 -0.20 -0.04 1.67 1.09 3i1uA1 ARG 127 HG3 -0.63 -0.07 0.04 -0.04 1.67 0.97 3i1uA1 ARG 127 HD2 -0.31 -0.00 0.01 -0.04 3.22 2.87 3i1uA1 ARG 127 HD3 -0.29 0.11 0.08 -0.04 3.22 3.08 3i1uA1 LYS 128 H -1.11 0.01 0.17 -0.55 8.42 6.94 3i1uA1 LYS 128 HA 0.01 0.03 0.39 -0.75 4.32 3.99 3i1uA1 LYS 128 HB2 -0.40 0.10 0.06 -0.04 1.87 1.60 3i1uA1 LYS 128 HB3 0.01 -0.15 -0.11 -0.04 1.79 1.50 3i1uA1 LYS 128 HG2 -0.13 -0.03 -0.21 -0.04 1.46 1.05 3i1uA1 LYS 128 HG3 -0.46 -0.09 0.04 -0.04 1.46 0.91 3i1uA1 LYS 128 HD2 0.01 -0.09 -0.56 -0.04 1.69 1.01 3i1uA1 LYS 128 HD3 -0.08 0.01 -0.11 -0.04 1.68 1.46 3i1uA1 LYS 128 HE2 -0.35 -0.15 -0.10 -0.04 2.99 2.34 3i1uA1 LYS 128 HE3 -0.23 0.05 0.01 -0.04 2.99 2.78 3i1uA1 THR 129 H 0.13 0.55 0.38 -0.55 8.28 8.79 3i1uA1 THR 129 HA 0.22 0.07 0.77 -0.75 4.39 4.70 3i1uA1 THR 129 HB 0.08 -0.18 0.32 -0.04 4.32 4.50 3i1uA1 THR 129 HG23 0.08 0.05 0.19 -0.04 1.22 1.50 3i1uA1 ARG 130 H 0.08 0.00 0.14 -0.55 8.46 8.12 3i1uA1 ARG 130 HA 0.01 0.35 0.74 -0.75 4.34 4.68 3i1uA1 ARG 130 HB2 -0.00 -0.14 0.04 -0.04 1.90 1.75 3i1uA1 ARG 130 HB3 -0.17 0.11 0.12 -0.04 1.80 1.81 3i1uA1 ARG 130 HG2 -0.06 -0.11 -0.52 -0.04 1.67 0.93 3i1uA1 ARG 130 HG3 -0.25 0.04 -0.21 -0.04 1.67 1.21 3i1uA1 ARG 130 HD2 -0.74 0.15 -0.09 -0.04 3.22 2.50 3i1uA1 ARG 130 HD3 -1.73 0.01 -0.13 -0.04 3.22 1.33 3i1uA1 SER 131 H -0.14 -0.08 -0.02 -0.55 8.46 7.68 3i1uA1 SER 131 HA -1.74 0.10 0.45 -0.75 4.49 2.55 3i1uA1 SER 131 HB2 -0.56 0.20 0.02 -0.04 3.95 3.57 3i1uA1 SER 131 HB3 -0.44 -0.11 0.14 -0.04 3.93 3.48 3i1uA1 VAL 132 H -0.72 0.13 0.18 -0.55 8.24 7.27 3i1uA1 VAL 132 HA -0.08 0.12 0.57 -0.75 4.13 3.99 3i1uA1 VAL 132 HB 0.11 -0.04 0.14 -0.04 2.12 2.28 3i1uA1 VAL 132 HG13 0.03 0.02 -0.18 -0.04 0.97 0.80 3i1uA1 VAL 132 HG23 0.11 0.01 0.03 -0.04 0.95 1.06 3i1uA1 THR 133 H -0.02 0.34 0.20 -0.55 8.28 8.25 3i1uA1 THR 133 HA 0.03 0.03 0.72 -0.75 4.39 4.41 3i1uA1 THR 133 HB -0.03 0.10 0.06 -0.04 4.32 4.40 3i1uA1 THR 133 HG23 -0.01 0.03 -0.10 -0.04 1.22 1.09 3i1uA1 SER 134 H 0.04 0.10 0.12 -0.55 8.46 8.18 3i1uA1 SER 134 HA 0.03 0.02 0.43 -0.75 4.49 4.22 3i1uA1 SER 135 H 0.01 0.12 0.19 -0.55 8.46 8.23 3i1uA1 SER 135 HA 0.00 0.01 0.33 -0.75 4.49 4.08 3i1uA1 SER 135 HB2 0.01 0.13 -0.02 -0.04 3.95 4.03 3i1uA1 SER 135 HB3 0.00 -0.01 0.16 -0.04 3.93 4.05 3i1uA1 SER 136 H -0.01 0.35 -0.12 -0.55 8.46 8.13 3i1uA1 SER 136 HA -0.03 0.09 0.73 -0.75 4.49 4.53 3i1uA1 SER 136 HB2 -0.07 0.11 -0.19 -0.04 3.95 3.77 3i1uA1 SER 136 HB3 -0.05 0.15 -0.10 -0.04 3.93 3.89 3i1uA1 LEU 137 H -0.03 0.14 0.12 -0.55 8.37 8.06 3i1uA1 LEU 137 HA -0.00 0.15 0.66 -0.75 4.35 4.40 3i1uA1 LEU 137 HB2 -0.01 -0.04 0.08 -0.04 1.64 1.63 3i1uA1 LEU 137 HB3 0.00 0.02 0.09 -0.04 1.64 1.71 3i1uA1 LEU 137 HG -0.00 0.00 0.02 -0.04 1.64 1.62 3i1uA1 LEU 137 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 3i1uA1 LEU 137 HD23 -0.00 0.01 0.01 -0.04 0.89 0.86 3i1uA1 CYS 138 H -0.03 -0.03 -0.24 -0.55 8.50 7.65 3i1uA1 CYS 138 HA 0.03 0.20 0.78 -0.75 4.58 4.85 3i1uA1 CYS 138 HB2 -0.08 -0.11 -0.21 -0.04 2.97 2.53 3i1uA1 CYS 138 HB3 -0.01 0.20 -0.11 -0.04 2.97 3.01 3i1uA1 VAL 139 H 0.14 0.21 0.15 -0.55 8.24 8.19 3i1uA1 VAL 139 HA 0.02 0.12 0.79 -0.75 4.13 4.30 3i1uA1 VAL 139 HB 0.04 -0.03 0.05 -0.04 2.12 2.14 3i1uA1 VAL 139 HG13 -0.10 0.02 -0.25 -0.04 0.97 0.60 3i1uA1 VAL 139 HG23 -0.05 0.01 -0.21 -0.04 0.95 0.66 3i1uA1 GLY 140 H 0.03 0.55 0.05 -0.55 8.43 8.51 3i1uA1 GLY 140 HA2 0.09 -0.40 0.06 -0.51 4.01 3.26 3i1uA1 GLY 140 HA3 0.30 0.29 0.16 -0.51 4.01 4.25 3i1uA1 VAL 141 H 0.07 -0.09 0.16 -0.55 8.24 7.83 3i1uA1 VAL 141 HA 0.10 0.33 0.76 -0.75 4.13 4.56 3i1uA1 VAL 141 HB -0.04 -0.20 -0.01 -0.04 2.12 1.83 3i1uA1 VAL 141 HG13 -0.13 0.04 -0.44 -0.04 0.97 0.40 3i1uA1 VAL 141 HG23 -0.13 -0.01 -0.23 -0.04 0.95 0.54 3i1uA1 ASP 142 H 0.01 0.71 0.09 -0.55 8.40 8.66 3i1uA1 ASP 142 HA 0.10 0.02 0.69 -0.75 4.63 4.69 3i1uA1 ASP 142 HB2 0.01 0.22 0.10 -0.04 2.71 3.01 3i1uA1 ASP 142 HB3 0.07 0.11 -0.04 -0.04 2.70 2.80 3i1uA1 ALA 143 H 0.18 0.27 0.20 -0.55 8.40 8.50 3i1uA1 ALA 143 HA 0.08 0.04 0.36 -0.75 4.34 4.06 3i1uA1 ALA 143 HB3 0.14 0.02 0.09 -0.04 1.41 1.62 3i1uA1 ASN 144 H 0.32 0.11 -0.35 -0.55 8.53 8.07 3i1uA1 ASN 144 HA 0.48 0.17 0.98 -0.75 4.76 5.64 3i1uA1 ASN 144 HB2 0.10 -0.04 -0.02 -0.04 2.88 2.88 3i1uA1 ASN 144 HB3 0.31 0.10 0.02 -0.04 2.79 3.18 3i1uA1 ASN 144 HD21 0.01 -0.08 0.00 -0.04 7.03 6.92 3i1uA1 ASN 144 HD22 0.08 0.11 -0.02 -0.04 7.74 7.87 3i1uA1 ARG 145 H 0.24 0.47 -0.36 -0.55 8.46 8.25 3i1uA1 ARG 145 HA 0.21 0.29 0.54 -0.75 4.34 4.62 3i1uA1 ARG 145 HB2 0.10 0.06 -0.04 -0.04 1.90 1.98 3i1uA1 ARG 145 HB3 0.08 -0.03 0.19 -0.04 1.80 2.00 3i1uA1 ARG 145 HG2 0.15 -0.20 -0.30 -0.04 1.67 1.27 3i1uA1 ARG 145 HG3 0.06 0.01 0.05 -0.04 1.67 1.75 3i1uA1 ARG 145 HD2 0.08 0.08 0.23 -0.04 3.22 3.57 3i1uA1 ARG 145 HD3 0.15 0.11 0.05 -0.04 3.22 3.49 3i1uA1 ASN 146 H 0.34 0.14 -0.06 -0.55 8.53 8.40 3i1uA1 ASN 146 HA 0.30 0.30 0.58 -0.75 4.76 5.18 3i1uA1 ASN 146 HB2 0.00 0.10 0.02 -0.04 2.88 2.96 3i1uA1 ASN 146 HB3 -0.20 0.05 0.13 -0.04 2.79 2.73 3i1uA1 ASN 146 HD21 -0.25 -0.14 0.18 -0.04 7.03 6.78 3i1uA1 ASN 146 HD22 0.04 0.66 0.14 -0.04 7.74 8.54 3i1uA1 TRP 147 H 0.53 0.59 -0.09 -0.55 7.97 8.46 3i1uA1 TRP 147 HA -0.19 0.07 0.49 -0.75 4.62 4.24 3i1uA1 TRP 147 HB2 0.09 0.05 -0.51 -0.04 3.23 2.81 3i1uA1 TRP 147 HB3 -0.09 -0.01 -0.13 -0.04 3.23 2.95 3i1uA1 TRP 147 HD1 0.07 0.09 0.06 -0.04 7.22 7.40 3i1uA1 TRP 147 HE1 0.07 0.13 0.08 -0.04 10.20 10.45 3i1uA1 TRP 147 HE3 -1.03 0.02 -0.05 -0.04 7.59 6.49 3i1uA1 TRP 147 HZ2 0.11 -0.01 -0.02 -0.04 7.44 7.48 3i1uA1 TRP 147 HZ3 -0.75 0.07 -0.09 -0.04 7.13 6.31 3i1uA1 TRP 147 HH2 0.03 0.03 -0.03 -0.04 7.19 7.17 3i1uA1 ASP 148 H 0.01 0.19 0.02 -0.55 8.40 8.07 3i1uA1 ASP 148 HA 0.10 0.08 0.45 -0.75 4.63 4.50 3i1uA1 ASP 148 HB2 -0.02 0.00 0.07 -0.04 2.71 2.72 3i1uA1 ASP 148 HB3 0.30 0.07 0.20 -0.04 2.70 3.22 3i1uA1 ALA 149 H 0.18 0.53 -0.15 -0.55 8.40 8.42 3i1uA1 ALA 149 HA -0.06 0.18 0.55 -0.75 4.34 4.25 3i1uA1 ALA 149 HB3 0.22 0.02 -0.21 -0.04 1.41 1.40 3i1uA1 GLY 150 H -0.43 0.25 0.05 -0.55 8.43 7.75 3i1uA1 GLY 150 HA2 -0.32 0.12 0.28 -0.51 4.01 3.57 3i1uA1 GLY 150 HA3 -0.64 0.03 0.50 -0.51 4.01 3.40 3i1uA1 PHE 151 H 0.07 -0.00 -0.25 -0.55 8.34 7.60 3i1uA1 PHE 151 HA -0.07 0.10 0.17 -0.75 4.62 4.07 3i1uA1 PHE 151 HB2 -0.04 0.05 0.03 -0.04 3.15 3.15 3i1uA1 PHE 151 HB3 -0.08 -0.03 0.02 -0.04 3.06 2.93 3i1uA1 PHE 151 HD2 -0.10 0.04 -0.22 -0.04 7.28 6.96 3i1uA1 PHE 151 HE2 -0.16 0.15 -0.17 -0.04 7.38 7.16 3i1uA1 PHE 151 HZ -0.15 0.14 -0.62 -0.04 7.32 6.66 3i1uA1 GLY 152 H -0.84 0.21 0.06 -0.55 8.43 7.31 3i1uA1 GLY 152 HA2 -0.97 -0.01 0.22 -0.51 4.01 2.75 3i1uA1 GLY 152 HA3 -0.53 0.08 0.35 -0.51 4.01 3.40 3i1uA1 LYS 153 H -0.14 0.37 -0.38 -0.55 8.42 7.71 3i1uA1 LYS 153 HA -0.03 0.08 0.52 -0.75 4.32 4.14 3i1uA1 LYS 153 HB2 0.00 0.09 0.06 -0.04 1.87 1.98 3i1uA1 LYS 153 HB3 0.02 -0.09 0.15 -0.04 1.79 1.83 3i1uA1 LYS 153 HG2 -0.02 0.00 -0.10 -0.04 1.46 1.30 3i1uA1 LYS 153 HG3 -0.06 0.07 -0.25 -0.04 1.46 1.18 3i1uA1 LYS 153 HD2 0.03 -0.04 0.03 -0.04 1.69 1.67 3i1uA1 LYS 153 HD3 0.03 0.00 0.02 -0.04 1.68 1.70 3i1uA1 LYS 153 HE2 -0.05 -0.10 -0.04 -0.04 2.99 2.76 3i1uA1 LYS 153 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 3i1uA1 ALA 154 H 0.01 0.08 0.13 -0.55 8.40 8.07 3i1uA1 ALA 154 HA 0.01 0.03 0.44 -0.75 4.34 4.05 3i1uA1 ALA 154 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 3i1uA1 GLY 155 H -0.00 0.10 0.20 -0.55 8.43 8.18 3i1uA1 GLY 155 HA2 -0.01 0.12 0.25 -0.51 4.01 3.85 3i1uA1 GLY 155 HA3 0.04 0.07 0.58 -0.51 4.01 4.19 3i1uA1 ALA 156 H 0.00 0.26 0.20 -0.55 8.40 8.31 3i1uA1 ALA 156 HA -0.01 0.10 0.49 -0.75 4.34 4.17 3i1uA1 ALA 156 HB3 0.05 0.06 0.02 -0.04 1.41 1.49 3i1uA1 SER 157 H -0.08 0.60 0.18 -0.55 8.46 8.61 3i1uA1 SER 157 HA -0.06 0.21 0.97 -0.75 4.49 4.86 3i1uA1 SER 157 HB2 -0.05 0.05 -0.15 -0.04 3.95 3.76 3i1uA1 SER 157 HB3 -0.04 -0.04 -0.25 -0.04 3.93 3.55 3i1uA1 SER 158 H -0.07 0.20 0.14 -0.55 8.46 8.19 3i1uA1 SER 158 HA -0.34 0.17 0.82 -0.75 4.49 4.38 3i1uA1 SER 158 HB2 0.09 0.04 0.14 -0.04 3.95 4.19 3i1uA1 SER 158 HB3 0.14 0.08 0.06 -0.04 3.93 4.16 3i1uA1 SER 159 H -0.07 -0.02 -0.16 -0.55 8.46 7.67 3i1uA1 SER 159 HA -0.14 0.26 0.69 -0.75 4.49 4.54 3i1uA1 SER 159 HB2 -0.07 0.00 0.06 -0.04 3.95 3.89 3i1uA1 SER 159 HB3 -0.08 -0.07 0.11 -0.04 3.93 3.85 3i1uA1 PRO 160 HA -1.87 0.08 0.27 -0.51 4.44 2.42 3i1uA1 PRO 160 HB2 -0.28 -0.05 -0.03 -0.04 2.28 1.88 3i1uA1 PRO 160 HB3 -0.46 0.05 -0.02 -0.04 2.02 1.55 3i1uA1 PRO 160 HG2 -0.20 0.10 0.04 -0.04 2.03 1.93 3i1uA1 PRO 160 HG3 -0.42 0.06 0.02 -0.04 2.03 1.65 3i1uA1 PRO 160 HD2 -0.21 0.04 0.21 -0.04 3.68 3.68 3i1uA1 PRO 160 HD3 -0.23 0.37 0.34 -0.04 3.65 4.08 3i1uA1 CYS 161 H -0.20 0.05 -0.32 -0.55 8.50 7.48 3i1uA1 CYS 161 HA -0.09 0.17 0.53 -0.75 4.58 4.44 3i1uA1 CYS 161 HB2 -0.08 -0.02 -0.01 -0.04 2.97 2.82 3i1uA1 CYS 161 HB3 -0.05 0.03 0.08 -0.04 2.97 2.98 3i1uA1 SER 162 H -0.14 0.40 -0.37 -0.55 8.46 7.80 3i1uA1 SER 162 HA -0.08 0.08 0.51 -0.75 4.49 4.25 3i1uA1 SER 162 HB2 -0.07 -0.01 0.05 -0.04 3.95 3.88 3i1uA1 SER 162 HB3 -0.04 0.15 0.03 -0.04 3.93 4.04 3i1uA1 GLU 163 H -0.10 0.17 0.16 -0.55 8.60 8.29 3i1uA1 GLU 163 HA -0.21 0.12 0.52 -0.75 4.29 3.98 3i1uA1 GLU 163 HB2 -0.12 -0.01 0.12 -0.04 2.09 2.04 3i1uA1 GLU 163 HB3 -0.17 0.01 0.03 -0.04 1.99 1.82 3i1uA1 GLU 163 HG2 -0.27 0.00 0.09 -0.04 2.34 2.12 3i1uA1 GLU 163 HG3 -0.14 0.00 0.08 -0.04 2.34 2.24 3i1uA1 THR 164 H -0.06 0.02 -0.36 -0.55 8.28 7.33 3i1uA1 THR 164 HA -0.02 0.22 0.86 -0.75 4.39 4.69 3i1uA1 THR 164 HB -0.02 0.07 0.14 -0.04 4.32 4.47 3i1uA1 THR 164 HG23 -0.09 0.01 -0.16 -0.04 1.22 0.94 3i1uA1 TYR 165 H 0.05 0.41 -0.40 -0.55 8.29 7.81 3i1uA1 TYR 165 HA -0.22 0.18 0.46 -0.75 4.56 4.22 3i1uA1 TYR 165 HB2 -0.11 0.19 0.06 -0.04 3.06 3.15 3i1uA1 TYR 165 HB3 -0.09 0.02 0.12 -0.04 2.98 2.98 3i1uA1 TYR 165 HD2 -0.17 0.23 -0.15 -0.04 7.15 7.02 3i1uA1 TYR 165 HE2 -0.07 0.07 -0.16 -0.04 6.85 6.65 3i1uA1 HIS 166 H -0.67 0.58 0.33 -0.55 8.41 8.10 3i1uA1 HIS 166 HA -0.15 0.09 0.46 -0.75 4.63 4.28 3i1uA1 HIS 166 HB2 -0.45 0.04 0.08 -0.04 3.26 2.89 3i1uA1 HIS 166 HB3 -0.26 0.00 0.10 -0.04 3.20 3.00 3i1uA1 HIS 166 HD2 -0.25 -0.05 -0.25 -0.04 6.97 6.38 3i1uA1 HIS 166 HE1 0.01 0.00 -0.03 -0.04 7.75 7.69 3i1uA1 GLY 167 H -1.78 0.04 -0.27 -0.55 8.43 5.88 3i1uA1 GLY 167 HA2 -0.70 0.02 0.22 -0.51 4.01 3.04 3i1uA1 GLY 167 HA3 -0.27 0.06 0.59 -0.51 4.01 3.88 3i1uA1 LYS 168 H -0.14 0.08 0.11 -0.55 8.42 7.91 3i1uA1 LYS 168 HA 0.20 0.15 0.33 -0.75 4.32 4.25 3i1uA1 LYS 168 HB2 0.07 -0.03 0.09 -0.04 1.87 1.96 3i1uA1 LYS 168 HB3 0.24 0.05 0.04 -0.04 1.79 2.08 3i1uA1 LYS 168 HG2 0.17 -0.09 -0.04 -0.04 1.46 1.46 3i1uA1 LYS 168 HG3 0.13 0.00 0.03 -0.04 1.46 1.58 3i1uA1 LYS 168 HD2 0.14 0.02 0.02 -0.04 1.69 1.83 3i1uA1 LYS 168 HD3 0.18 0.04 -0.01 -0.04 1.68 1.85 3i1uA1 LYS 168 HE2 0.10 0.03 -0.01 -0.04 2.99 3.08 3i1uA1 LYS 168 HE3 0.15 -0.00 -0.03 -0.04 2.99 3.07 3i1uA1 TYR 169 H -0.37 0.14 -0.07 -0.55 8.29 7.44 3i1uA1 TYR 169 HA -0.35 0.12 0.43 -0.75 4.56 4.01 3i1uA1 TYR 169 HB2 -0.25 0.02 0.03 -0.04 3.06 2.83 3i1uA1 TYR 169 HB3 -0.10 0.14 -0.08 -0.04 2.98 2.90 3i1uA1 TYR 169 HD2 -0.12 0.18 -0.31 -0.04 7.15 6.86 3i1uA1 TYR 169 HE2 -0.06 0.05 -0.12 -0.04 6.85 6.67 3i1uA1 ALA 170 H -0.96 0.13 0.04 -0.55 8.40 7.06 3i1uA1 ALA 170 HA -0.79 0.19 0.40 -0.75 4.34 3.39 3i1uA1 ALA 170 HB3 -0.47 -0.01 -0.05 -0.04 1.41 0.83 3i1uA1 ASN 171 H -0.37 0.74 0.37 -0.55 8.53 8.73 3i1uA1 ASN 171 HA -0.43 -0.08 0.33 -0.75 4.76 3.82 3i1uA1 ASN 171 HB2 -0.16 0.25 0.07 -0.04 2.88 3.00 3i1uA1 ASN 171 HB3 -0.26 -0.06 0.16 -0.04 2.79 2.59 3i1uA1 ASN 171 HD21 -0.26 -0.03 -0.06 -0.04 7.03 6.64 3i1uA1 ASN 171 HD22 -0.16 0.10 -0.11 -0.04 7.74 7.53 3i1uA1 SER 172 H -0.46 0.40 -0.16 -0.55 8.46 7.70 3i1uA1 SER 172 HA -0.45 0.14 0.40 -0.75 4.49 3.82 3i1uA1 SER 172 HB2 -0.66 -0.04 0.08 -0.04 3.95 3.29 3i1uA1 SER 172 HB3 -1.43 0.10 0.11 -0.04 3.93 2.67 3i1uA1 GLU 173 H -0.26 0.07 -0.19 -0.55 8.60 7.68 3i1uA1 GLU 173 HA -0.08 0.12 0.65 -0.75 4.29 4.23 3i1uA1 GLU 173 HB2 -0.16 -0.01 0.14 -0.04 2.09 2.02 3i1uA1 GLU 173 HB3 -0.06 -0.12 0.10 -0.04 1.99 1.88 3i1uA1 GLU 173 HG2 -0.15 0.11 -0.01 -0.04 2.34 2.25 3i1uA1 GLU 173 HG3 -0.06 -0.00 -0.03 -0.04 2.34 2.21 3i1uA1 VAL 174 H 0.01 0.19 0.24 -0.55 8.24 8.13 3i1uA1 VAL 174 HA -0.05 0.15 0.40 -0.75 4.13 3.88 3i1uA1 VAL 174 HB 0.03 0.09 0.16 -0.04 2.12 2.36 3i1uA1 VAL 174 HG13 0.07 -0.01 0.01 -0.04 0.97 1.00 3i1uA1 VAL 174 HG23 -0.00 0.03 0.07 -0.04 0.95 1.01 3i1uA1 GLU 175 H -0.01 -0.04 -0.19 -0.55 8.60 7.82 3i1uA1 GLU 175 HA 0.02 0.15 0.39 -0.75 4.29 4.10 3i1uA1 GLU 175 HB2 0.03 -0.11 0.10 -0.04 2.09 2.07 3i1uA1 GLU 175 HB3 0.08 0.26 0.13 -0.04 1.99 2.41 3i1uA1 GLU 175 HG2 0.10 0.04 0.21 -0.04 2.34 2.65 3i1uA1 GLU 175 HG3 0.07 0.08 0.09 -0.04 2.34 2.54 3i1uA1 VAL 176 H -0.19 0.19 -0.30 -0.55 8.24 7.40 3i1uA1 VAL 176 HA -0.46 0.13 0.68 -0.75 4.13 3.72 3i1uA1 VAL 176 HB -0.52 0.06 0.15 -0.04 2.12 1.78 3i1uA1 VAL 176 HG13 -1.91 0.01 -0.14 -0.04 0.97 -1.11 3i1uA1 VAL 176 HG23 -0.34 -0.02 0.04 -0.04 0.95 0.59 3i1uA1 LYS 177 H -0.27 0.57 0.09 -0.55 8.42 8.25 3i1uA1 LYS 177 HA -0.32 0.00 0.42 -0.75 4.32 3.66 3i1uA1 LYS 177 HB2 -0.18 0.22 0.10 -0.04 1.87 1.97 3i1uA1 LYS 177 HB3 -0.11 -0.02 0.08 -0.04 1.79 1.70 3i1uA1 LYS 177 HG2 -0.06 0.04 -0.00 -0.04 1.46 1.40 3i1uA1 LYS 177 HG3 -0.07 -0.00 -0.09 -0.04 1.46 1.25 3i1uA1 LYS 177 HD2 -0.13 -0.10 0.09 -0.04 1.69 1.51 3i1uA1 LYS 177 HD3 -0.17 -0.01 0.07 -0.04 1.68 1.53 3i1uA1 LYS 177 HE2 -0.06 -0.00 -0.01 -0.04 2.99 2.88 3i1uA1 LYS 177 HE3 -0.05 0.04 -0.01 -0.04 2.99 2.94 3i1uA1 SER 178 H -0.10 0.50 -0.29 -0.55 8.46 8.03 3i1uA1 SER 178 HA -0.00 0.10 0.43 -0.75 4.49 4.26 3i1uA1 SER 178 HB2 0.00 -0.00 -0.02 -0.04 3.95 3.89 3i1uA1 SER 178 HB3 0.03 0.05 -0.17 -0.04 3.93 3.79 3i1uA1 ILE 179 H -0.09 0.24 -0.34 -0.55 8.25 7.51 3i1uA1 ILE 179 HA -0.06 0.07 0.48 -0.75 4.18 3.91 3i1uA1 ILE 179 HB 0.05 0.07 0.14 -0.04 1.89 2.11 3i1uA1 ILE 179 HG12 0.33 -0.02 -0.02 -0.04 1.49 1.74 3i1uA1 ILE 179 HG13 0.14 0.10 0.06 -0.04 1.21 1.47 3i1uA1 ILE 179 HG23 -0.36 -0.02 -0.13 -0.04 0.93 0.39 3i1uA1 ILE 179 HD13 0.49 -0.03 0.03 -0.04 0.88 1.32 3i1uA1 VAL 180 H -0.32 0.52 -0.02 -0.55 8.24 7.87 3i1uA1 VAL 180 HA -0.19 0.00 0.38 -0.75 4.13 3.57 3i1uA1 VAL 180 HB -0.32 0.08 0.16 -0.04 2.12 2.00 3i1uA1 VAL 180 HG13 -0.06 0.01 -0.13 -0.04 0.97 0.75 3i1uA1 VAL 180 HG23 -1.12 0.01 -0.01 -0.04 0.95 -0.21 3i1uA1 ASP 181 H -0.05 0.64 -0.15 -0.55 8.40 8.29 3i1uA1 ASP 181 HA 0.04 0.01 0.35 -0.75 4.63 4.29 3i1uA1 ASP 181 HB2 0.04 0.12 0.15 -0.04 2.71 2.98 3i1uA1 ASP 181 HB3 0.06 -0.01 -0.01 -0.04 2.70 2.70 3i1uA1 PHE 182 H 0.17 0.43 -0.21 -0.55 8.34 8.17 3i1uA1 PHE 182 HA 0.07 0.04 0.42 -0.75 4.62 4.39 3i1uA1 PHE 182 HB2 0.05 0.10 0.15 -0.04 3.15 3.42 3i1uA1 PHE 182 HB3 -0.08 0.01 0.16 -0.04 3.06 3.10 3i1uA1 PHE 182 HD2 0.04 0.01 -0.10 -0.04 7.28 7.19 3i1uA1 PHE 182 HE2 -0.01 0.00 -0.10 -0.04 7.38 7.23 3i1uA1 PHE 182 HZ 0.17 0.02 -0.10 -0.04 7.32 7.37 3i1uA1 VAL 183 H 0.04 0.63 -0.08 -0.55 8.24 8.28 3i1uA1 VAL 183 HA -0.01 0.00 0.38 -0.75 4.13 3.74 3i1uA1 VAL 183 HB 0.14 0.09 0.11 -0.04 2.12 2.42 3i1uA1 VAL 183 HG13 0.05 -0.01 -0.14 -0.04 0.97 0.82 3i1uA1 VAL 183 HG23 -0.74 -0.01 -0.01 -0.04 0.95 0.14 3i1uA1 LYS 184 H 0.14 0.58 -0.09 -0.55 8.42 8.50 3i1uA1 LYS 184 HA 0.12 0.05 0.46 -0.75 4.32 4.19 3i1uA1 LYS 184 HB2 0.12 0.05 0.11 -0.04 1.87 2.11 3i1uA1 LYS 184 HB3 0.10 -0.02 0.01 -0.04 1.79 1.84 3i1uA1 LYS 184 HG2 0.42 0.06 0.07 -0.04 1.46 1.96 3i1uA1 LYS 184 HG3 0.26 -0.08 -0.01 -0.04 1.46 1.60 3i1uA1 LYS 184 HD2 0.10 0.01 -0.06 -0.04 1.69 1.70 3i1uA1 LYS 184 HD3 0.12 -0.06 -0.02 -0.04 1.68 1.68 3i1uA1 LYS 184 HE2 0.09 -0.06 0.01 -0.04 2.99 2.99 3i1uA1 LYS 184 HE3 0.06 0.03 0.04 -0.04 2.99 3.09 3i1uA1 ASP 185 H 0.04 0.55 -0.13 -0.55 8.40 8.32 3i1uA1 ASP 185 HA 0.02 0.02 0.44 -0.75 4.63 4.35 3i1uA1 ASP 185 HB2 -0.03 0.08 0.14 -0.04 2.71 2.86 3i1uA1 ASP 185 HB3 -0.01 0.00 0.00 -0.04 2.70 2.65 3i1uA1 HIS 186 H 0.01 0.42 -0.22 -0.55 8.41 8.07 3i1uA1 HIS 186 HA -0.14 0.00 0.44 -0.75 4.63 4.18 3i1uA1 HIS 186 HB2 -0.42 0.06 0.11 -0.04 3.26 2.97 3i1uA1 HIS 186 HB3 0.10 0.03 0.16 -0.04 3.20 3.45 3i1uA1 HIS 186 HD2 -0.45 -0.04 -0.07 -0.04 6.97 6.37 3i1uA1 HIS 186 HE1 -0.27 0.30 -0.25 -0.04 7.75 7.49 3i1uA1 GLY 187 H 0.22 0.51 -0.05 -0.55 8.43 8.56 3i1uA1 GLY 187 HA2 0.10 0.02 0.32 -0.51 4.01 3.94 3i1uA1 GLY 187 HA3 0.05 0.11 0.25 -0.51 4.01 3.91 3i1uA1 ASN 188 H 0.59 0.02 -0.47 -0.55 8.53 8.12 3i1uA1 ASN 188 HA 0.10 0.24 0.89 -0.75 4.76 5.25 3i1uA1 ASN 188 HB2 0.00 0.07 -0.16 -0.04 2.88 2.75 3i1uA1 ASN 188 HB3 0.15 0.06 -0.08 -0.04 2.79 2.88 3i1uA1 ASN 188 HD21 0.02 -0.10 0.05 -0.04 7.03 6.97 3i1uA1 ASN 188 HD22 0.01 0.59 -0.04 -0.04 7.74 8.26 3i1uA1 PHE 189 H 0.30 0.09 -0.09 -0.55 8.34 8.09 3i1uA1 PHE 189 HA 0.11 0.09 0.84 -0.75 4.62 4.90 3i1uA1 PHE 189 HB2 0.08 -0.00 0.05 -0.04 3.15 3.24 3i1uA1 PHE 189 HB3 0.20 0.02 -0.09 -0.04 3.06 3.15 3i1uA1 PHE 189 HD2 0.08 0.07 -0.11 -0.04 7.28 7.27 3i1uA1 PHE 189 HE2 -0.05 0.05 -0.25 -0.04 7.38 7.09 3i1uA1 PHE 189 HZ -0.45 -0.02 -0.13 -0.04 7.32 6.68 3i1uA1 LYS 190 H 0.27 0.69 0.45 -0.55 8.42 9.27 3i1uA1 LYS 190 HA 0.21 0.16 0.84 -0.75 4.32 4.77 3i1uA1 LYS 190 HB2 0.20 0.03 0.02 -0.04 1.87 2.08 3i1uA1 LYS 190 HB3 0.24 -0.01 0.10 -0.04 1.79 2.07 3i1uA1 LYS 190 HG2 0.12 -0.02 0.04 -0.04 1.46 1.56 3i1uA1 LYS 190 HG3 0.11 0.06 0.00 -0.04 1.46 1.60 3i1uA1 LYS 190 HD2 0.13 -0.02 0.04 -0.04 1.69 1.80 3i1uA1 LYS 190 HD3 0.12 0.04 -0.17 -0.04 1.68 1.63 3i1uA1 LYS 190 HE2 0.08 0.06 -0.03 -0.04 2.99 3.06 3i1uA1 LYS 190 HE3 0.07 0.02 0.05 -0.04 2.99 3.08 3i1uA1 ALA 191 H 0.40 0.31 0.34 -0.55 8.40 8.90 3i1uA1 ALA 191 HA 0.42 0.20 0.72 -0.75 4.34 4.91 3i1uA1 ALA 191 HB3 0.33 0.00 0.03 -0.04 1.41 1.73 3i1uA1 PHE 192 H 0.47 0.70 0.18 -0.55 8.34 9.15 3i1uA1 PHE 192 HA 0.47 0.11 0.85 -0.75 4.62 5.30 3i1uA1 PHE 192 HB2 0.16 0.07 -0.24 -0.04 3.15 3.10 3i1uA1 PHE 192 HB3 0.17 -0.04 0.06 -0.04 3.06 3.20 3i1uA1 PHE 192 HD2 0.00 0.02 -0.19 -0.04 7.28 7.07 3i1uA1 PHE 192 HE2 -0.31 -0.06 -0.19 -0.04 7.38 6.78 3i1uA1 PHE 192 HZ -0.26 -0.06 -0.12 -0.04 7.32 6.84 3i1uA1 LEU 193 H 0.21 0.78 0.28 -0.55 8.37 9.10 3i1uA1 LEU 193 HA 0.41 0.31 1.10 -0.75 4.35 5.42 3i1uA1 LEU 193 HB2 0.23 -0.02 0.21 -0.04 1.64 2.02 3i1uA1 LEU 193 HB3 0.40 -0.03 0.03 -0.04 1.64 2.00 3i1uA1 LEU 193 HG 0.32 0.03 -0.12 -0.04 1.64 1.83 3i1uA1 LEU 193 HD13 0.25 -0.00 -0.07 -0.04 0.93 1.07 3i1uA1 LEU 193 HD23 0.48 0.02 -0.17 -0.04 0.89 1.18 3i1uA1 SER 194 H 0.35 0.60 0.43 -0.55 8.46 9.30 3i1uA1 SER 194 HA 0.19 0.17 1.06 -0.75 4.49 5.16 3i1uA1 SER 194 HB2 0.32 -0.02 -0.05 -0.04 3.95 4.15 3i1uA1 SER 194 HB3 0.31 -0.04 0.12 -0.04 3.93 4.28 3i1uA1 ILE 195 H 0.16 0.61 0.35 -0.55 8.25 8.82 3i1uA1 ILE 195 HA 0.35 0.13 1.07 -0.75 4.18 4.97 3i1uA1 ILE 195 HB 0.08 -0.09 0.25 -0.04 1.89 2.09 3i1uA1 ILE 195 HG12 0.14 0.16 -0.08 -0.04 1.49 1.67 3i1uA1 ILE 195 HG13 0.10 0.00 -0.09 -0.04 1.21 1.18 3i1uA1 ILE 195 HG23 0.09 -0.00 -0.06 -0.04 0.93 0.92 3i1uA1 ILE 195 HD13 0.14 0.01 -0.23 -0.04 0.88 0.76 3i1uA1 HIS 196 H 0.40 0.78 0.38 -0.55 8.41 9.42 3i1uA1 HIS 196 HA 0.19 0.02 0.90 -0.75 4.63 4.99 3i1uA1 HIS 196 HB2 0.17 0.19 0.07 -0.04 3.26 3.65 3i1uA1 HIS 196 HB3 0.21 0.09 0.10 -0.04 3.20 3.57 3i1uA1 HIS 196 HD2 0.42 0.08 0.02 -0.04 6.97 7.44 3i1uA1 HIS 196 HE1 0.04 -0.07 -0.11 -0.04 7.75 7.57 3i1uA1 SER 197 H 0.33 0.22 0.26 -0.55 8.46 8.73 3i1uA1 SER 197 HA 0.23 -0.01 0.31 -0.75 4.49 4.26 3i1uA1 SER 197 HB2 0.27 0.23 0.04 -0.04 3.95 4.45 3i1uA1 SER 197 HB3 0.25 -0.05 0.01 -0.04 3.93 4.09 3i1uA1 TYR 198 H -0.36 0.16 0.06 -0.55 8.29 7.60 3i1uA1 TYR 198 HA 0.06 0.10 0.20 -0.75 4.56 4.16 3i1uA1 TYR 198 HB2 -0.05 0.19 -0.27 -0.04 3.06 2.88 3i1uA1 TYR 198 HB3 -0.03 0.04 -0.15 -0.04 2.98 2.79 3i1uA1 TYR 198 HD2 -0.40 0.10 -0.43 -0.04 7.15 6.38 3i1uA1 TYR 198 HE2 -0.92 0.12 -0.21 -0.04 6.85 5.80 3i1uA1 SER 199 H 0.10 0.45 0.16 -0.55 8.46 8.62 3i1uA1 SER 199 HA 0.07 -0.03 0.29 -0.75 4.49 4.07 3i1uA1 SER 199 HB2 -0.13 -0.02 0.15 -0.04 3.95 3.90 3i1uA1 SER 199 HB3 -0.11 0.02 0.08 -0.04 3.93 3.88 3i1uA1 GLN 200 H -0.13 0.23 -0.03 -0.55 8.47 7.99 3i1uA1 GLN 200 HA -1.11 0.11 0.38 -0.75 4.36 2.99 3i1uA1 GLN 200 HB2 -0.24 0.15 0.06 -0.04 2.15 2.08 3i1uA1 GLN 200 HB3 -0.67 0.10 0.16 -0.04 2.02 1.57 3i1uA1 GLN 200 HG2 -0.18 -0.05 -0.15 -0.04 2.40 1.98 3i1uA1 GLN 200 HG3 -0.11 -0.02 -0.31 -0.04 2.39 1.91 3i1uA1 GLN 200 HE21 0.03 -0.12 0.03 -0.04 6.97 6.87 3i1uA1 GLN 200 HE22 -0.03 0.54 0.09 -0.04 7.69 8.25 3i1uA1 LEU 201 H -0.20 0.28 0.22 -0.55 8.37 8.13 3i1uA1 LEU 201 HA -0.00 0.37 0.93 -0.75 4.35 4.90 3i1uA1 LEU 201 HB2 -0.05 -0.14 -0.14 -0.04 1.64 1.27 3i1uA1 LEU 201 HB3 -0.05 0.04 -0.15 -0.04 1.64 1.44 3i1uA1 LEU 201 HG -0.13 -0.13 -0.57 -0.04 1.64 0.77 3i1uA1 LEU 201 HD13 -0.15 -0.01 -0.20 -0.04 0.93 0.53 3i1uA1 LEU 201 HD23 -0.09 0.06 -0.14 -0.04 0.89 0.67 3i1uA1 LEU 202 H 0.15 0.68 0.35 -0.55 8.37 8.99 3i1uA1 LEU 202 HA -0.11 0.15 0.82 -0.75 4.35 4.46 3i1uA1 LEU 202 HB2 -0.15 -0.00 -0.02 -0.04 1.64 1.43 3i1uA1 LEU 202 HB3 0.02 0.01 0.12 -0.04 1.64 1.74 3i1uA1 LEU 202 HG -0.10 -0.02 -0.23 -0.04 1.64 1.25 3i1uA1 LEU 202 HD13 -1.12 0.00 -0.12 -0.04 0.93 -0.35 3i1uA1 LEU 202 HD23 -0.44 0.02 -0.05 -0.04 0.89 0.38 3i1uA1 LEU 203 H 0.01 0.60 0.26 -0.55 8.37 8.70 3i1uA1 LEU 203 HA -0.13 0.40 0.84 -0.75 4.35 4.71 3i1uA1 LEU 203 HB2 -0.02 -0.10 0.08 -0.04 1.64 1.56 3i1uA1 LEU 203 HB3 -0.11 -0.04 -0.06 -0.04 1.64 1.38 3i1uA1 LEU 203 HG -0.04 -0.02 -0.33 -0.04 1.64 1.21 3i1uA1 LEU 203 HD13 -0.12 -0.02 -0.16 -0.04 0.93 0.59 3i1uA1 LEU 203 HD23 -0.14 0.04 -0.36 -0.04 0.89 0.39 3i1uA1 TYR 204 H -0.52 0.43 0.24 -0.55 8.29 7.90 3i1uA1 TYR 204 HA -0.21 0.27 0.86 -0.75 4.56 4.72 3i1uA1 TYR 204 HB2 -0.41 0.07 0.19 -0.04 3.06 2.87 3i1uA1 TYR 204 HB3 -0.29 0.05 0.02 -0.04 2.98 2.72 3i1uA1 TYR 204 HD2 -0.02 0.16 -0.16 -0.04 7.15 7.09 3i1uA1 TYR 204 HE2 0.05 0.01 -0.05 -0.04 6.85 6.83 3i1uA1 PRO 205 HA -0.14 -0.13 0.44 -0.51 4.44 4.10 3i1uA1 PRO 205 HB2 -1.04 0.05 0.03 -0.04 2.28 1.27 3i1uA1 PRO 205 HB3 -0.33 -0.10 0.11 -0.04 2.02 1.66 3i1uA1 PRO 205 HG2 -0.54 0.13 0.11 -0.04 2.03 1.69 3i1uA1 PRO 205 HG3 -0.17 -0.04 -0.14 -0.04 2.03 1.64 3i1uA1 PRO 205 HD2 -0.48 0.09 0.24 -0.04 3.68 3.48 3i1uA1 PRO 205 HD3 -0.29 0.47 0.32 -0.04 3.65 4.11 3i1uA1 TYR 206 H -0.07 0.24 0.20 -0.55 8.29 8.11 3i1uA1 TYR 206 HA -0.11 -0.04 0.47 -0.75 4.56 4.12 3i1uA1 TYR 206 HB2 -0.29 0.34 0.12 -0.04 3.06 3.19 3i1uA1 TYR 206 HB3 -0.46 -0.27 0.15 -0.04 2.98 2.36 3i1uA1 TYR 206 HD2 -0.10 0.12 0.02 -0.04 7.15 7.15 3i1uA1 TYR 206 HE2 0.09 0.10 -0.08 -0.04 6.85 6.92 3i1uA1 GLY 207 H 0.15 0.07 0.23 -0.55 8.43 8.33 3i1uA1 GLY 207 HA2 0.03 0.12 0.91 -0.51 4.01 4.56 3i1uA1 GLY 207 HA3 0.10 0.13 0.44 -0.51 4.01 4.17 3i1uA1 TYR 208 H 0.05 -0.09 0.17 -0.55 8.29 7.87 3i1uA1 TYR 208 HA 0.03 0.26 0.50 -0.75 4.56 4.59 3i1uA1 TYR 208 HB2 -0.00 0.07 0.13 -0.04 3.06 3.22 3i1uA1 TYR 208 HB3 0.03 -0.04 0.17 -0.04 2.98 3.11 3i1uA1 TYR 208 HD2 -0.01 -0.02 -0.08 -0.04 7.15 7.00 3i1uA1 TYR 208 HE2 -0.13 0.04 -0.06 -0.04 6.85 6.66 3i1uA1 THR 209 H -0.32 0.08 -0.18 -0.55 8.28 7.31 3i1uA1 THR 209 HA -0.06 0.21 0.76 -0.75 4.39 4.54 3i1uA1 THR 209 HB -0.22 0.09 -0.13 -0.04 4.32 4.03 3i1uA1 THR 209 HG23 -0.81 0.02 -0.07 -0.04 1.22 0.32 3i1uA1 THR 210 H -0.03 0.17 0.09 -0.55 8.28 7.96 3i1uA1 THR 210 HA -0.02 0.14 0.58 -0.75 4.39 4.34 3i1uA1 THR 210 HB -0.01 0.03 0.06 -0.04 4.32 4.37 3i1uA1 THR 210 HG23 -0.01 0.01 -0.04 -0.04 1.22 1.14 3i1uA1 GLN 211 H -0.04 -0.05 -0.22 -0.55 8.47 7.61 3i1uA1 GLN 211 HA 0.02 0.04 0.46 -0.75 4.36 4.12 3i1uA1 GLN 211 HB2 -0.01 -0.03 0.06 -0.04 2.15 2.13 3i1uA1 GLN 211 HB3 -0.02 -0.07 -0.02 -0.04 2.02 1.87 3i1uA1 GLN 211 HG2 0.06 -0.02 -0.09 -0.04 2.40 2.31 3i1uA1 GLN 211 HG3 0.07 0.23 -0.14 -0.04 2.39 2.51 3i1uA1 GLN 211 HE21 0.02 -0.01 0.00 -0.04 6.97 6.94 3i1uA1 GLN 211 HE22 0.04 0.05 -0.01 -0.04 7.69 7.73 3i1uA1 SER 212 H 0.03 0.09 0.18 -0.55 8.46 8.21 3i1uA1 SER 212 HA 0.01 0.06 0.61 -0.75 4.49 4.41 3i1uA1 SER 212 HB2 0.01 0.00 0.11 -0.04 3.95 4.03 3i1uA1 SER 212 HB3 -0.00 0.04 0.07 -0.04 3.93 3.99 3i1uA1 ILE 213 H -0.14 0.13 0.14 -0.55 8.25 7.83 3i1uA1 ILE 213 HA -0.04 0.17 0.52 -0.75 4.18 4.08 3i1uA1 ILE 213 HB -0.43 -0.01 0.06 -0.04 1.89 1.47 3i1uA1 ILE 213 HG12 -0.25 0.10 0.08 -0.04 1.49 1.37 3i1uA1 ILE 213 HG13 -0.23 -0.20 -0.14 -0.04 1.21 0.59 3i1uA1 ILE 213 HG23 -1.10 0.03 -0.10 -0.04 0.93 -0.29 3i1uA1 ILE 213 HD13 -0.59 0.02 -0.08 -0.04 0.88 0.19 3i1uA1 PRO 214 HA 0.01 0.12 0.53 -0.51 4.44 4.59 3i1uA1 PRO 214 HB2 0.02 0.06 0.03 -0.04 2.28 2.35 3i1uA1 PRO 214 HB3 0.03 0.05 0.13 -0.04 2.02 2.19 3i1uA1 PRO 214 HG2 0.11 0.06 0.06 -0.04 2.03 2.22 3i1uA1 PRO 214 HG3 0.07 0.08 0.08 -0.04 2.03 2.22 3i1uA1 PRO 214 HD2 0.25 0.07 0.21 -0.04 3.68 4.17 3i1uA1 PRO 214 HD3 0.14 0.19 0.18 -0.04 3.65 4.11 3i1uA1 ASP 215 H 0.02 0.12 -0.33 -0.55 8.40 7.67 3i1uA1 ASP 215 HA -0.04 0.21 0.80 -0.75 4.63 4.85 3i1uA1 ASP 215 HB2 0.02 0.05 0.08 -0.04 2.71 2.81 3i1uA1 ASP 215 HB3 -0.07 -0.04 0.18 -0.04 2.70 2.73 3i1uA1 LYS 216 H -0.08 0.44 -0.45 -0.55 8.42 7.77 3i1uA1 LYS 216 HA -0.29 0.02 0.22 -0.75 4.32 3.52 3i1uA1 LYS 216 HB2 -0.07 0.13 0.12 -0.04 1.87 2.00 3i1uA1 LYS 216 HB3 -0.05 0.02 0.07 -0.04 1.79 1.79 3i1uA1 LYS 216 HG2 -0.03 -0.01 -0.20 -0.04 1.46 1.18 3i1uA1 LYS 216 HG3 0.04 -0.03 0.05 -0.04 1.46 1.48 3i1uA1 LYS 216 HD2 0.03 -0.03 0.05 -0.04 1.69 1.69 3i1uA1 LYS 216 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 3i1uA1 LYS 216 HE2 0.13 -0.05 0.02 -0.04 2.99 3.05 3i1uA1 LYS 216 HE3 0.04 0.03 0.01 -0.04 2.99 3.03 3i1uA1 THR 217 H -0.06 0.17 -0.14 -0.55 8.28 7.71 3i1uA1 THR 217 HA -0.03 0.07 0.36 -0.75 4.39 4.03 3i1uA1 THR 217 HB -0.02 0.00 0.07 -0.04 4.32 4.34 3i1uA1 THR 217 HG23 -0.00 0.02 -0.07 -0.04 1.22 1.13 3i1uA1 GLU 218 H -0.05 0.11 -0.22 -0.55 8.60 7.90 3i1uA1 GLU 218 HA -0.00 0.07 0.41 -0.75 4.29 4.02 3i1uA1 GLU 218 HB2 0.01 -0.01 0.08 -0.04 2.09 2.14 3i1uA1 GLU 218 HB3 -0.03 0.07 0.11 -0.04 1.99 2.10 3i1uA1 GLU 218 HG2 0.13 -0.01 -0.25 -0.04 2.34 2.17 3i1uA1 GLU 218 HG3 0.10 -0.01 0.02 -0.04 2.34 2.42 3i1uA1 LEU 219 H -0.17 0.60 0.00 -0.55 8.37 8.26 3i1uA1 LEU 219 HA 0.11 0.05 0.37 -0.75 4.35 4.13 3i1uA1 LEU 219 HB2 -0.61 0.00 0.06 -0.04 1.64 1.05 3i1uA1 LEU 219 HB3 -0.43 -0.03 0.02 -0.04 1.64 1.16 3i1uA1 LEU 219 HG -0.25 0.03 0.04 -0.04 1.64 1.41 3i1uA1 LEU 219 HD13 -0.55 0.07 0.14 -0.04 0.93 0.55 3i1uA1 LEU 219 HD23 -0.05 -0.01 -0.09 -0.04 0.89 0.70 3i1uA1 ASN 220 H -0.32 0.66 -0.17 -0.55 8.53 8.16 3i1uA1 ASN 220 HA 0.04 -0.02 0.46 -0.75 4.76 4.48 3i1uA1 ASN 220 HB2 -0.09 -0.01 0.11 -0.04 2.88 2.85 3i1uA1 ASN 220 HB3 -0.02 0.12 0.13 -0.04 2.79 2.98 3i1uA1 ASN 220 HD21 0.26 -0.01 -0.07 -0.04 7.03 7.17 3i1uA1 ASN 220 HD22 0.11 0.05 -0.13 -0.04 7.74 7.72 3i1uA1 GLN 221 H -0.05 0.53 -0.12 -0.55 8.47 8.28 3i1uA1 GLN 221 HA -0.05 0.00 0.51 -0.75 4.36 4.06 3i1uA1 GLN 221 HB2 -0.01 -0.02 0.11 -0.04 2.15 2.19 3i1uA1 GLN 221 HB3 -0.02 0.12 0.20 -0.04 2.02 2.28 3i1uA1 GLN 221 HG2 0.02 -0.01 -0.03 -0.04 2.40 2.34 3i1uA1 GLN 221 HG3 -0.02 0.03 -0.27 -0.04 2.39 2.10 3i1uA1 GLN 221 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.91 3i1uA1 GLN 221 HE22 -0.00 0.01 0.03 -0.04 7.69 7.69 3i1uA1 VAL 222 H -0.08 0.68 -0.04 -0.55 8.24 8.25 3i1uA1 VAL 222 HA -0.52 0.03 0.46 -0.75 4.13 3.35 3i1uA1 VAL 222 HB 0.10 0.06 0.14 -0.04 2.12 2.37 3i1uA1 VAL 222 HG13 -0.38 -0.01 -0.15 -0.04 0.97 0.40 3i1uA1 VAL 222 HG23 -0.15 0.04 0.00 -0.04 0.95 0.80 3i1uA1 ALA 223 H -0.06 0.65 -0.19 -0.55 8.40 8.26 3i1uA1 ALA 223 HA -0.35 -0.02 0.36 -0.75 4.34 3.58 3i1uA1 ALA 223 HB3 0.16 0.02 0.02 -0.04 1.41 1.58 3i1uA1 LYS 224 H -0.36 0.63 -0.12 -0.55 8.42 8.01 3i1uA1 LYS 224 HA -0.98 -0.01 0.40 -0.75 4.32 2.98 3i1uA1 LYS 224 HB2 -0.42 0.06 0.12 -0.04 1.87 1.59 3i1uA1 LYS 224 HB3 -0.20 0.10 0.16 -0.04 1.79 1.80 3i1uA1 LYS 224 HG2 -0.12 -0.01 -0.14 -0.04 1.46 1.14 3i1uA1 LYS 224 HG3 -0.17 -0.03 0.03 -0.04 1.46 1.25 3i1uA1 LYS 224 HD2 0.13 -0.01 -0.01 -0.04 1.69 1.76 3i1uA1 LYS 224 HD3 -0.00 0.00 -0.02 -0.04 1.68 1.62 3i1uA1 LYS 224 HE2 0.11 -0.00 -0.01 -0.04 2.99 3.04 3i1uA1 LYS 224 HE3 0.07 -0.02 -0.02 -0.04 2.99 2.99 3i1uA1 SER 225 H -0.22 0.64 -0.18 -0.55 8.46 8.16 3i1uA1 SER 225 HA -0.10 -0.01 0.39 -0.75 4.49 4.02 3i1uA1 SER 225 HB2 -0.18 0.00 0.13 -0.04 3.95 3.86 3i1uA1 SER 225 HB3 -0.00 0.00 -0.00 -0.04 3.93 3.88 3i1uA1 ALA 226 H -0.24 0.58 -0.16 -0.55 8.40 8.03 3i1uA1 ALA 226 HA -0.13 0.02 0.48 -0.75 4.34 3.96 3i1uA1 ALA 226 HB3 -0.20 0.00 0.10 -0.04 1.41 1.27 3i1uA1 VAL 227 H -0.22 0.67 -0.10 -0.55 8.24 8.04 3i1uA1 VAL 227 HA -0.19 -0.01 0.45 -0.75 4.13 3.62 3i1uA1 VAL 227 HB 0.01 -0.07 0.03 -0.04 2.12 2.05 3i1uA1 VAL 227 HG13 -0.05 0.04 -0.10 -0.04 0.97 0.82 3i1uA1 VAL 227 HG23 -0.08 0.04 -0.04 -0.04 0.95 0.83 3i1uA1 ALA 228 H -0.12 0.53 -0.21 -0.55 8.40 8.04 3i1uA1 ALA 228 HA -0.03 0.02 0.51 -0.75 4.34 4.08 3i1uA1 ALA 228 HB3 -0.05 0.02 0.08 -0.04 1.41 1.42 3i1uA1 ALA 229 H -0.09 0.56 -0.15 -0.55 8.40 8.17 3i1uA1 ALA 229 HA -0.07 0.02 0.43 -0.75 4.34 3.96 3i1uA1 ALA 229 HB3 -0.11 0.02 0.02 -0.04 1.41 1.30 3i1uA1 LEU 230 H -0.11 0.56 -0.15 -0.55 8.37 8.13 3i1uA1 LEU 230 HA -0.08 0.10 0.48 -0.75 4.35 4.09 3i1uA1 LEU 230 HB2 -0.14 0.02 0.13 -0.04 1.64 1.60 3i1uA1 LEU 230 HB3 -0.22 0.13 0.14 -0.04 1.64 1.65 3i1uA1 LEU 230 HG -0.09 -0.05 -0.30 -0.04 1.64 1.16 3i1uA1 LEU 230 HD13 -0.47 -0.03 -0.10 -0.04 0.93 0.30 3i1uA1 LEU 230 HD23 -0.09 -0.02 -0.28 -0.04 0.89 0.46 3i1uA1 LYS 231 H -0.06 0.63 -0.16 -0.55 8.42 8.27 3i1uA1 LYS 231 HA 0.03 -0.07 0.36 -0.75 4.32 3.88 3i1uA1 LYS 231 HB2 0.03 0.09 0.13 -0.04 1.87 2.08 3i1uA1 LYS 231 HB3 0.00 0.07 0.10 -0.04 1.79 1.92 3i1uA1 LYS 231 HG2 0.03 -0.04 -0.18 -0.04 1.46 1.23 3i1uA1 LYS 231 HG3 0.06 -0.09 -0.38 -0.04 1.46 1.00 3i1uA1 LYS 231 HD2 0.07 -0.03 -0.07 -0.04 1.69 1.62 3i1uA1 LYS 231 HD3 0.04 -0.01 -0.06 -0.04 1.68 1.60 3i1uA1 LYS 231 HE2 0.04 -0.03 -0.07 -0.04 2.99 2.89 3i1uA1 LYS 231 HE3 0.06 0.12 -0.18 -0.04 2.99 2.94 3i1uA1 SER 232 H -0.05 0.45 -0.42 -0.55 8.46 7.89 3i1uA1 SER 232 HA -0.03 -0.02 0.27 -0.75 4.49 3.96 3i1uA1 SER 232 HB2 -0.05 -0.09 0.08 -0.04 3.95 3.86 3i1uA1 SER 232 HB3 -0.05 0.09 0.14 -0.04 3.93 4.08 3i1uA1 LEU 233 H -0.10 0.35 -0.36 -0.55 8.37 7.71 3i1uA1 LEU 233 HA -0.23 0.07 0.33 -0.75 4.35 3.76 3i1uA1 LEU 233 HB2 -0.22 0.05 0.10 -0.04 1.64 1.53 3i1uA1 LEU 233 HB3 -0.33 -0.04 0.17 -0.04 1.64 1.40 3i1uA1 LEU 233 HG -1.68 -0.02 -0.14 -0.04 1.64 -0.24 3i1uA1 LEU 233 HD13 -0.26 0.00 0.01 -0.04 0.93 0.63 3i1uA1 LEU 233 HD23 -0.21 -0.00 -0.12 -0.04 0.89 0.51 3i1uA1 TYR 234 H -0.02 0.07 0.09 -0.55 8.29 7.88 3i1uA1 TYR 234 HA 0.01 0.26 0.94 -0.75 4.56 5.02 3i1uA1 TYR 234 HB2 0.02 -0.07 0.03 -0.04 3.06 3.01 3i1uA1 TYR 234 HB3 0.02 -0.01 0.12 -0.04 2.98 3.06 3i1uA1 TYR 234 HD2 0.00 0.05 0.01 -0.04 7.15 7.17 3i1uA1 TYR 234 HE2 -0.01 -0.00 0.02 -0.04 6.85 6.81 3i1uA1 GLY 235 H 0.06 0.48 0.08 -0.55 8.43 8.50 3i1uA1 GLY 235 HA2 0.05 0.13 0.29 -0.51 4.01 3.97 3i1uA1 GLY 235 HA3 0.07 0.07 0.54 -0.51 4.01 4.18 3i1uA1 THR 236 H 0.12 -0.01 -0.12 -0.55 8.28 7.73 3i1uA1 THR 236 HA 0.12 0.02 0.45 -0.75 4.39 4.22 3i1uA1 THR 236 HB 0.18 0.01 -0.00 -0.04 4.32 4.47 3i1uA1 THR 236 HG23 0.27 -0.01 -0.17 -0.04 1.22 1.27 3i1uA1 SER 237 H 0.11 0.09 0.19 -0.55 8.46 8.30 3i1uA1 SER 237 HA 0.15 0.13 0.64 -0.75 4.49 4.65 3i1uA1 SER 237 HB2 0.06 -0.07 0.16 -0.04 3.95 4.06 3i1uA1 SER 237 HB3 0.08 0.00 -0.03 -0.04 3.93 3.94 3i1uA1 TYR 238 H 0.27 0.20 0.18 -0.55 8.29 8.39 3i1uA1 TYR 238 HA 0.06 0.38 0.98 -0.75 4.56 5.23 3i1uA1 TYR 238 HB2 0.07 -0.04 0.02 -0.04 3.06 3.07 3i1uA1 TYR 238 HB3 0.08 0.08 -0.20 -0.04 2.98 2.90 3i1uA1 TYR 238 HD2 0.07 -0.02 -0.59 -0.04 7.15 6.57 3i1uA1 TYR 238 HE2 0.19 -0.03 -0.16 -0.04 6.85 6.80 3i1uA1 LYS 239 H 0.03 0.53 0.36 -0.55 8.42 8.78 3i1uA1 LYS 239 HA 0.07 0.14 0.88 -0.75 4.32 4.65 3i1uA1 LYS 239 HB2 -0.04 0.04 0.11 -0.04 1.87 1.94 3i1uA1 LYS 239 HB3 -0.08 0.00 0.10 -0.04 1.79 1.77 3i1uA1 LYS 239 HG2 -0.03 -0.00 0.03 -0.04 1.46 1.42 3i1uA1 LYS 239 HG3 -0.01 0.01 -0.05 -0.04 1.46 1.37 3i1uA1 LYS 239 HD2 -0.07 0.01 0.03 -0.04 1.69 1.62 3i1uA1 LYS 239 HD3 -0.04 -0.04 0.01 -0.04 1.68 1.57 3i1uA1 LYS 239 HE2 -0.05 0.02 0.03 -0.04 2.99 2.95 3i1uA1 LYS 239 HE3 -0.07 0.04 0.02 -0.04 2.99 2.94 3i1uA1 TYR 240 H -0.30 0.27 0.21 -0.55 8.29 7.92 3i1uA1 TYR 240 HA -0.02 0.23 0.81 -0.75 4.56 4.82 3i1uA1 TYR 240 HB2 0.07 0.02 0.07 -0.04 3.06 3.18 3i1uA1 TYR 240 HB3 0.04 0.01 -0.18 -0.04 2.98 2.80 3i1uA1 TYR 240 HD2 0.11 0.01 -0.20 -0.04 7.15 7.03 3i1uA1 TYR 240 HE2 0.05 0.01 -0.02 -0.04 6.85 6.85 3i1uA1 GLY 241 H -0.08 0.51 0.34 -0.55 8.43 8.66 3i1uA1 GLY 241 HA2 -0.22 0.01 0.36 -0.51 4.01 3.65 3i1uA1 GLY 241 HA3 -0.25 0.14 0.48 -0.51 4.01 3.87 3i1uA1 SER 242 H -0.43 0.12 0.11 -0.55 8.46 7.71 3i1uA1 SER 242 HA -0.70 0.29 0.53 -0.75 4.49 3.85 3i1uA1 SER 242 HB2 -0.17 0.04 -0.11 -0.04 3.95 3.67 3i1uA1 SER 242 HB3 -0.18 0.05 0.09 -0.04 3.93 3.85 3i1uA1 ILE 243 H -0.19 0.43 0.12 -0.55 8.25 8.06 3i1uA1 ILE 243 HA -0.16 0.04 0.32 -0.75 4.18 3.63 3i1uA1 ILE 243 HB -0.04 -0.03 -0.17 -0.04 1.89 1.61 3i1uA1 ILE 243 HG12 -0.07 0.01 -0.09 -0.04 1.49 1.31 3i1uA1 ILE 243 HG13 -0.10 0.19 -0.10 -0.04 1.21 1.15 3i1uA1 ILE 243 HG23 -0.03 0.06 -0.05 -0.04 0.93 0.87 3i1uA1 ILE 243 HD13 0.01 -0.07 -0.17 -0.04 0.88 0.61 3i1uA1 ILE 244 H -0.07 0.47 0.01 -0.55 8.25 8.12 3i1uA1 ILE 244 HA -0.00 0.15 -0.09 -0.75 4.18 3.48 3i1uA1 ILE 244 HB -0.00 -0.00 -0.02 -0.04 1.89 1.83 3i1uA1 ILE 244 HG12 -0.00 0.01 -0.21 -0.04 1.49 1.24 3i1uA1 ILE 244 HG13 0.02 -0.06 -0.11 -0.04 1.21 1.02 3i1uA1 ILE 244 HG23 -0.04 0.02 -0.12 -0.04 0.93 0.75 3i1uA1 ILE 244 HD13 0.00 0.01 -0.36 -0.04 0.88 0.49 3i1uA1 THR 245 H -0.10 0.07 -0.39 -0.55 8.28 7.31 3i1uA1 THR 245 HA -0.05 0.14 0.54 -0.75 4.39 4.27 3i1uA1 THR 245 HB -0.07 0.03 0.05 -0.04 4.32 4.29 3i1uA1 THR 245 HG23 -0.05 -0.01 -0.03 -0.04 1.22 1.08 3i1uA1 THR 246 H -0.13 0.26 -0.36 -0.55 8.28 7.49 3i1uA1 THR 246 HA -0.12 0.18 0.64 -0.75 4.39 4.34 3i1uA1 THR 246 HB -0.17 0.02 -0.25 -0.04 4.32 3.88 3i1uA1 THR 246 HG23 -0.12 -0.02 -0.27 -0.04 1.22 0.77 3i1uA1 ILE 247 H -0.18 0.47 0.07 -0.55 8.25 8.05 3i1uA1 ILE 247 HA -0.23 0.21 0.89 -0.75 4.18 4.29 3i1uA1 ILE 247 HB -0.31 -0.02 -0.14 -0.04 1.89 1.38 3i1uA1 ILE 247 HG12 -1.56 -0.01 -0.19 -0.04 1.49 -0.31 3i1uA1 ILE 247 HG13 -0.40 0.05 0.02 -0.04 1.21 0.84 3i1uA1 ILE 247 HG23 -0.50 0.00 0.03 -0.04 0.93 0.42 3i1uA1 ILE 247 HD13 -0.36 -0.02 -0.09 -0.04 0.88 0.37 3i1uA1 TYR 248 H -0.22 0.35 0.15 -0.55 8.29 8.01 3i1uA1 TYR 248 HA -0.03 0.10 0.30 -0.75 4.56 4.19 3i1uA1 TYR 248 HB2 -0.01 0.02 0.07 -0.04 3.06 3.09 3i1uA1 TYR 248 HB3 -0.03 0.14 0.20 -0.04 2.98 3.25 3i1uA1 TYR 248 HD2 -0.02 0.08 -0.34 -0.04 7.15 6.83 3i1uA1 TYR 248 HE2 -0.02 -0.03 -0.11 -0.04 6.85 6.65 3i1uA1 GLN 249 H 0.12 0.10 0.11 -0.55 8.47 8.27 3i1uA1 GLN 249 HA 0.09 0.16 0.67 -0.75 4.36 4.53 3i1uA1 GLN 249 HB2 0.05 -0.01 0.07 -0.04 2.15 2.22 3i1uA1 GLN 249 HB3 0.05 -0.08 0.06 -0.04 2.02 2.01 3i1uA1 GLN 249 HG2 0.06 0.05 -0.36 -0.04 2.40 2.11 3i1uA1 GLN 249 HG3 0.06 0.18 0.01 -0.04 2.39 2.60 3i1uA1 GLN 249 HE21 0.02 -0.03 -0.05 -0.04 6.97 6.86 3i1uA1 GLN 249 HE22 0.02 -0.02 -0.07 -0.04 7.69 7.58 3i1uA1 ALA 250 H 0.12 0.51 0.16 -0.55 8.40 8.64 3i1uA1 ALA 250 HA 0.09 0.26 0.77 -0.75 4.34 4.71 3i1uA1 ALA 250 HB3 0.22 -0.02 -0.08 -0.04 1.41 1.49 3i1uA1 SER 251 H 0.08 0.48 -0.00 -0.55 8.46 8.46 3i1uA1 SER 251 HA 0.17 -0.01 0.83 -0.75 4.49 4.73 3i1uA1 SER 251 HB2 0.00 0.22 0.03 -0.04 3.95 4.16 3i1uA1 SER 251 HB3 0.06 0.24 -0.22 -0.04 3.93 3.96 3i1uA1 GLY 252 H 0.09 0.47 0.15 -0.55 8.43 8.60 3i1uA1 GLY 252 HA2 0.23 0.07 0.19 -0.51 4.01 3.99 3i1uA1 GLY 252 HA3 0.21 0.22 0.27 -0.51 4.01 4.19 3i1uA1 GLY 253 H 0.19 0.05 -0.21 -0.55 8.43 7.91 3i1uA1 GLY 253 HA2 0.12 0.32 0.47 -0.51 4.01 4.41 3i1uA1 GLY 253 HA3 0.10 0.01 0.18 -0.51 4.01 3.79 3i1uA1 SER 254 H -0.29 0.21 0.11 -0.55 8.46 7.94 3i1uA1 SER 254 HA -1.19 0.08 0.11 -0.75 4.49 2.74 3i1uA1 SER 254 HB2 -1.69 0.07 -0.01 -0.04 3.95 2.28 3i1uA1 SER 254 HB3 -1.72 0.05 0.08 -0.04 3.93 2.30 3i1uA1 ILE 255 H -0.06 0.11 -0.16 -0.55 8.25 7.59 3i1uA1 ILE 255 HA -0.11 0.16 0.40 -0.75 4.18 3.87 3i1uA1 ILE 255 HB 0.03 0.13 -0.14 -0.04 1.89 1.87 3i1uA1 ILE 255 HG12 0.04 -0.06 -0.15 -0.04 1.49 1.28 3i1uA1 ILE 255 HG13 0.02 -0.07 -0.30 -0.04 1.21 0.81 3i1uA1 ILE 255 HG23 0.28 0.02 -0.25 -0.04 0.93 0.93 3i1uA1 ILE 255 HD13 0.00 0.03 -0.31 -0.04 0.88 0.57 3i1uA1 ASP 256 H 0.08 0.11 -0.40 -0.55 8.40 7.65 3i1uA1 ASP 256 HA 0.27 0.10 0.58 -0.75 4.63 4.83 3i1uA1 ASP 256 HB2 0.30 0.17 0.08 -0.04 2.71 3.22 3i1uA1 ASP 256 HB3 0.58 0.04 0.01 -0.04 2.70 3.29 3i1uA1 TRP 257 H 0.25 0.30 -0.24 -0.55 7.97 7.74 3i1uA1 TRP 257 HA 0.07 0.11 0.35 -0.75 4.62 4.40 3i1uA1 TRP 257 HB2 0.20 -0.13 -0.22 -0.04 3.23 3.03 3i1uA1 TRP 257 HB3 -0.03 0.13 0.04 -0.04 3.23 3.33 3i1uA1 TRP 257 HD1 0.09 0.17 -0.04 -0.04 7.22 7.40 3i1uA1 TRP 257 HE1 0.04 0.05 -0.03 -0.04 10.20 10.22 3i1uA1 TRP 257 HE3 -0.41 0.04 -0.11 -0.04 7.59 7.07 3i1uA1 TRP 257 HZ2 0.02 0.06 -0.03 -0.04 7.44 7.44 3i1uA1 TRP 257 HZ3 -0.23 0.00 -0.11 -0.04 7.13 6.75 3i1uA1 TRP 257 HH2 -0.02 0.07 -0.03 -0.04 7.19 7.18 3i1uA1 SER 258 H -0.11 0.48 -0.08 -0.55 8.46 8.20 3i1uA1 SER 258 HA -1.00 0.06 0.27 -0.75 4.49 3.07 3i1uA1 SER 258 HB2 -0.55 0.04 -0.05 -0.04 3.95 3.35 3i1uA1 SER 258 HB3 -1.26 -0.03 0.01 -0.04 3.93 2.60 3i1uA1 TYR 259 H -0.02 0.42 -0.23 -0.55 8.29 7.91 3i1uA1 TYR 259 HA -0.17 0.34 0.42 -0.75 4.56 4.39 3i1uA1 TYR 259 HB2 -0.16 0.05 0.19 -0.04 3.06 3.10 3i1uA1 TYR 259 HB3 -0.08 -0.05 0.17 -0.04 2.98 2.98 3i1uA1 TYR 259 HD2 -0.14 0.12 0.01 -0.04 7.15 7.10 3i1uA1 TYR 259 HE2 -0.17 -0.00 0.04 -0.04 6.85 6.67 3i1uA1 ASN 260 H 0.02 0.42 -0.20 -0.55 8.53 8.22 3i1uA1 ASN 260 HA -0.09 0.03 0.44 -0.75 4.76 4.39 3i1uA1 ASN 260 HB2 -0.01 0.10 0.17 -0.04 2.88 3.09 3i1uA1 ASN 260 HB3 -0.02 -0.02 0.06 -0.04 2.79 2.77 3i1uA1 ASN 260 HD21 0.29 -0.12 0.00 -0.04 7.03 7.16 3i1uA1 ASN 260 HD22 0.16 -0.02 0.01 -0.04 7.74 7.85 3i1uA1 GLN 261 H -0.52 0.33 -0.41 -0.55 8.47 7.32 3i1uA1 GLN 261 HA -0.31 0.07 0.63 -0.75 4.36 4.00 3i1uA1 GLN 261 HB2 -0.87 0.06 0.07 -0.04 2.15 1.37 3i1uA1 GLN 261 HB3 -0.47 -0.00 0.06 -0.04 2.02 1.56 3i1uA1 GLN 261 HG2 -1.44 0.12 -0.03 -0.04 2.40 1.02 3i1uA1 GLN 261 HG3 -1.76 -0.10 -0.06 -0.04 2.39 0.43 3i1uA1 GLN 261 HE21 -0.03 -0.02 -0.03 -0.04 6.97 6.85 3i1uA1 GLN 261 HE22 -0.25 -0.02 -0.08 -0.04 7.69 7.29 3i1uA1 GLY 262 H -0.34 0.37 -0.41 -0.55 8.43 7.50 3i1uA1 GLY 262 HA2 -0.28 -0.02 0.22 -0.51 4.01 3.41 3i1uA1 GLY 262 HA3 -0.17 0.17 0.78 -0.51 4.01 4.27 3i1uA1 ILE 263 H -0.24 0.45 0.01 -0.55 8.25 7.92 3i1uA1 ILE 263 HA -0.00 0.21 0.65 -0.75 4.18 4.28 3i1uA1 ILE 263 HB -0.06 -0.12 -0.19 -0.04 1.89 1.48 3i1uA1 ILE 263 HG12 0.09 0.29 -0.21 -0.04 1.49 1.62 3i1uA1 ILE 263 HG13 -0.14 0.02 -0.19 -0.04 1.21 0.86 3i1uA1 ILE 263 HG23 0.25 -0.02 -0.65 -0.04 0.93 0.47 3i1uA1 ILE 263 HD13 0.03 -0.05 -0.17 -0.04 0.88 0.64 3i1uA1 LYS 264 H -0.08 0.31 0.14 -0.55 8.42 8.24 3i1uA1 LYS 264 HA -0.14 0.00 0.23 -0.75 4.32 3.66 3i1uA1 LYS 264 HB2 -0.23 0.08 0.12 -0.04 1.87 1.79 3i1uA1 LYS 264 HB3 -0.53 0.07 0.15 -0.04 1.79 1.44 3i1uA1 LYS 264 HG2 -0.56 -0.03 -0.14 -0.04 1.46 0.69 3i1uA1 LYS 264 HG3 -0.13 -0.09 0.06 -0.04 1.46 1.26 3i1uA1 LYS 264 HD2 -0.18 -0.10 0.01 -0.04 1.69 1.38 3i1uA1 LYS 264 HD3 -0.17 0.03 0.03 -0.04 1.68 1.52 3i1uA1 LYS 264 HE2 -0.27 0.09 0.04 -0.04 2.99 2.80 3i1uA1 LYS 264 HE3 -0.92 0.00 -0.03 -0.04 2.99 2.01 3i1uA1 TYR 265 H 0.09 0.37 -0.05 -0.55 8.29 8.16 3i1uA1 TYR 265 HA 0.07 0.07 0.53 -0.75 4.56 4.47 3i1uA1 TYR 265 HB2 0.24 0.09 0.29 -0.04 3.06 3.64 3i1uA1 TYR 265 HB3 0.41 -0.04 0.07 -0.04 2.98 3.37 3i1uA1 TYR 265 HD2 0.22 0.12 0.02 -0.04 7.15 7.46 3i1uA1 TYR 265 HE2 0.09 0.01 -0.02 -0.04 6.85 6.89 3i1uA1 SER 266 H -0.21 0.46 0.14 -0.55 8.46 8.30 3i1uA1 SER 266 HA 0.27 0.27 0.96 -0.75 4.49 5.23 3i1uA1 SER 266 HB2 -0.01 0.03 0.18 -0.04 3.95 4.10 3i1uA1 SER 266 HB3 0.05 -0.17 0.09 -0.04 3.93 3.85 3i1uA1 PHE 267 H 0.40 0.58 0.40 -0.55 8.34 9.16 3i1uA1 PHE 267 HA 0.11 0.30 1.08 -0.75 4.62 5.36 3i1uA1 PHE 267 HB2 0.18 -0.05 -0.03 -0.04 3.15 3.22 3i1uA1 PHE 267 HB3 -0.02 -0.00 -0.06 -0.04 3.06 2.94 3i1uA1 PHE 267 HD2 0.14 0.04 -0.31 -0.04 7.28 7.11 3i1uA1 PHE 267 HE2 0.16 0.04 -0.11 -0.04 7.38 7.43 3i1uA1 PHE 267 HZ 0.03 -0.02 -0.01 -0.04 7.32 7.28 3i1uA1 THR 268 H 0.18 0.64 0.31 -0.55 8.28 8.86 3i1uA1 THR 268 HA 0.32 0.30 1.12 -0.75 4.39 5.38 3i1uA1 THR 268 HB 0.06 -0.04 0.07 -0.04 4.32 4.36 3i1uA1 THR 268 HG23 0.08 0.02 -0.20 -0.04 1.22 1.08 3i1uA1 PHE 269 H 0.55 0.42 0.30 -0.55 8.34 9.07 3i1uA1 PHE 269 HA 0.22 0.25 0.98 -0.75 4.62 5.31 3i1uA1 PHE 269 HB2 0.22 -0.08 0.18 -0.04 3.15 3.43 3i1uA1 PHE 269 HB3 0.25 0.01 -0.05 -0.04 3.06 3.23 3i1uA1 PHE 269 HD2 0.20 0.00 -0.08 -0.04 7.28 7.37 3i1uA1 PHE 269 HE2 -0.00 0.02 -0.11 -0.04 7.38 7.24 3i1uA1 PHE 269 HZ -0.06 0.05 -0.32 -0.04 7.32 6.94 3i1uA1 GLU 270 H 0.24 0.85 0.27 -0.55 8.60 9.41 3i1uA1 GLU 270 HA 0.22 0.13 0.53 -0.75 4.29 4.41 3i1uA1 GLU 270 HB2 -0.01 -0.11 0.08 -0.04 2.09 2.01 3i1uA1 GLU 270 HB3 0.01 -0.02 -0.41 -0.04 1.99 1.52 3i1uA1 GLU 270 HG2 0.02 -0.02 -0.40 -0.04 2.34 1.90 3i1uA1 GLU 270 HG3 -0.08 0.06 -0.21 -0.04 2.34 2.07 3i1uA1 LEU 271 H 0.24 0.57 0.29 -0.55 8.37 8.92 3i1uA1 LEU 271 HA 0.34 0.13 0.42 -0.75 4.35 4.48 3i1uA1 LEU 271 HB2 0.19 -0.00 0.10 -0.04 1.64 1.89 3i1uA1 LEU 271 HB3 0.18 -0.10 0.17 -0.04 1.64 1.86 3i1uA1 LEU 271 HG 0.22 0.23 0.02 -0.04 1.64 2.07 3i1uA1 LEU 271 HD13 0.05 -0.02 -0.13 -0.04 0.93 0.80 3i1uA1 LEU 271 HD23 0.26 -0.01 -0.11 -0.04 0.89 0.99 3i1uA1 ARG 272 H 0.17 0.11 0.16 -0.55 8.46 8.35 3i1uA1 ARG 272 HA 0.06 0.08 0.48 -0.75 4.34 4.21 3i1uA1 ARG 272 HB2 0.10 -0.00 0.06 -0.04 1.90 2.02 3i1uA1 ARG 272 HB3 0.07 -0.05 0.07 -0.04 1.80 1.86 3i1uA1 ARG 272 HG2 0.13 0.05 0.05 -0.04 1.67 1.86 3i1uA1 ARG 272 HG3 0.15 0.00 0.10 -0.04 1.67 1.88 3i1uA1 ARG 272 HD2 0.07 0.01 0.01 -0.04 3.22 3.26 3i1uA1 ARG 272 HD3 0.07 -0.02 0.02 -0.04 3.22 3.24 3i1uA1 ASP 273 H -0.08 -0.00 0.07 -0.55 8.40 7.84 3i1uA1 ASP 273 HA 0.02 0.14 0.37 -0.75 4.63 4.41 3i1uA1 ASP 273 HB2 -0.05 0.02 0.25 -0.04 2.71 2.89 3i1uA1 ASP 273 HB3 0.01 0.14 0.13 -0.04 2.70 2.93 3i1uA1 THR 274 H -0.06 0.08 0.18 -0.55 8.28 7.92 3i1uA1 THR 274 HA 0.10 0.30 0.98 -0.75 4.39 5.02 3i1uA1 THR 274 HB -0.00 0.12 0.17 -0.04 4.32 4.56 3i1uA1 THR 274 HG23 -0.03 0.06 -0.08 -0.04 1.22 1.13 3i1uA1 GLY 275 H -0.24 -0.22 0.05 -0.55 8.43 7.47 3i1uA1 GLY 275 HA2 -0.51 -0.00 0.22 -0.51 4.01 3.21 3i1uA1 GLY 275 HA3 -0.05 0.35 0.74 -0.51 4.01 4.53 3i1uA1 ARG 276 H -0.24 -0.04 0.12 -0.55 8.46 7.75 3i1uA1 ARG 276 HA -0.28 0.19 0.47 -0.75 4.34 3.96 3i1uA1 ARG 276 HB2 -0.30 0.04 0.14 -0.04 1.90 1.73 3i1uA1 ARG 276 HB3 -0.57 -0.14 0.15 -0.04 1.80 1.20 3i1uA1 ARG 276 HG2 -1.37 0.03 -0.19 -0.04 1.67 0.11 3i1uA1 ARG 276 HG3 -0.41 0.06 0.05 -0.04 1.67 1.33 3i1uA1 ARG 276 HD2 -0.26 0.01 0.02 -0.04 3.22 2.95 3i1uA1 ARG 276 HD3 -0.53 -0.03 -0.01 -0.04 3.22 2.62 3i1uA1 TYR 277 H -0.31 -0.16 -0.03 -0.55 8.29 7.23 3i1uA1 TYR 277 HA -0.12 0.32 0.79 -0.75 4.56 4.79 3i1uA1 TYR 277 HB2 -0.10 -0.08 -0.13 -0.04 3.06 2.71 3i1uA1 TYR 277 HB3 -0.08 0.18 -0.22 -0.04 2.98 2.83 3i1uA1 TYR 277 HD2 -0.05 0.02 -0.02 -0.04 7.15 7.05 3i1uA1 TYR 277 HE2 -0.03 0.03 -0.03 -0.04 6.85 6.78 3i1uA1 GLY 278 H -0.43 -0.25 -0.11 -0.55 8.43 7.09 3i1uA1 GLY 278 HA2 -1.90 0.00 0.19 -0.51 4.01 1.79 3i1uA1 GLY 278 HA3 -0.81 0.14 0.18 -0.51 4.01 3.02 3i1uA1 PHE 279 H -0.35 0.20 0.16 -0.55 8.34 7.79 3i1uA1 PHE 279 HA 0.08 0.02 0.44 -0.75 4.62 4.40 3i1uA1 PHE 279 HB2 -0.05 0.03 0.08 -0.04 3.15 3.16 3i1uA1 PHE 279 HB3 -0.06 0.20 0.12 -0.04 3.06 3.28 3i1uA1 PHE 279 HD2 0.13 -0.01 -0.05 -0.04 7.28 7.31 3i1uA1 PHE 279 HE2 0.11 0.09 -0.01 -0.04 7.38 7.52 3i1uA1 PHE 279 HZ 0.01 0.03 -0.00 -0.04 7.32 7.32 3i1uA1 LEU 280 H -0.02 0.35 -0.21 -0.55 8.37 7.94 3i1uA1 LEU 280 HA -0.12 0.16 0.58 -0.75 4.35 4.22 3i1uA1 LEU 280 HB2 -0.02 0.11 0.11 -0.04 1.64 1.81 3i1uA1 LEU 280 HB3 -0.07 -0.02 0.14 -0.04 1.64 1.64 3i1uA1 LEU 280 HG -0.02 -0.07 -0.00 -0.04 1.64 1.51 3i1uA1 LEU 280 HD13 -0.05 0.00 0.01 -0.04 0.93 0.85 3i1uA1 LEU 280 HD23 -0.22 0.01 -0.11 -0.04 0.89 0.53 3i1uA1 LEU 281 H 0.04 0.22 -0.75 -0.55 8.37 7.33 3i1uA1 LEU 281 HA 0.08 -0.04 0.31 -0.75 4.35 3.96 3i1uA1 LEU 281 HB2 0.08 0.12 -0.04 -0.04 1.64 1.76 3i1uA1 LEU 281 HB3 0.19 -0.04 -0.06 -0.04 1.64 1.69 3i1uA1 LEU 281 HG 0.10 0.10 -0.13 -0.04 1.64 1.67 3i1uA1 LEU 281 HD13 0.11 -0.04 -0.13 -0.04 0.93 0.83 3i1uA1 LEU 281 HD23 0.13 0.03 -0.17 -0.04 0.89 0.84 3i1uA1 PRO 282 HA 0.09 0.15 0.40 -0.51 4.44 4.57 3i1uA1 PRO 282 HB2 -0.07 -0.15 0.04 -0.04 2.28 2.06 3i1uA1 PRO 282 HB3 -0.17 0.13 0.13 -0.04 2.02 2.07 3i1uA1 PRO 282 HG2 -0.06 -0.06 0.01 -0.04 2.03 1.87 3i1uA1 PRO 282 HG3 -0.28 0.10 0.05 -0.04 2.03 1.86 3i1uA1 PRO 282 HD2 0.01 0.00 0.15 -0.04 3.68 3.81 3i1uA1 PRO 282 HD3 -0.37 0.20 0.19 -0.04 3.65 3.63 3i1uA1 ALA 283 H 0.10 0.20 0.18 -0.55 8.40 8.33 3i1uA1 ALA 283 HA -0.39 0.08 0.34 -0.75 4.34 3.62 3i1uA1 ALA 283 HB3 -0.12 0.06 0.12 -0.04 1.41 1.43 3i1uA1 SER 284 H -0.05 0.05 -0.28 -0.55 8.46 7.64 3i1uA1 SER 284 HA -0.06 0.13 0.42 -0.75 4.49 4.24 3i1uA1 SER 284 HB2 -0.05 0.05 0.10 -0.04 3.95 4.01 3i1uA1 SER 284 HB3 -0.05 0.02 0.09 -0.04 3.93 3.96 3i1uA1 GLN 285 H -0.04 0.48 -0.57 -0.55 8.47 7.80 3i1uA1 GLN 285 HA -0.06 0.20 0.85 -0.75 4.36 4.60 3i1uA1 GLN 285 HB2 0.03 0.14 -0.02 -0.04 2.15 2.26 3i1uA1 GLN 285 HB3 0.01 -0.08 0.08 -0.04 2.02 1.98 3i1uA1 GLN 285 HG2 -0.02 0.07 -0.07 -0.04 2.40 2.34 3i1uA1 GLN 285 HG3 -0.01 -0.04 -0.16 -0.04 2.39 2.14 3i1uA1 GLN 285 HE21 0.21 -0.07 -0.00 -0.04 6.97 7.06 3i1uA1 GLN 285 HE22 0.06 0.03 -0.02 -0.04 7.69 7.71 3i1uA1 ILE 286 H -0.10 0.56 -0.17 -0.55 8.25 7.99 3i1uA1 ILE 286 HA -0.07 -0.01 0.30 -0.75 4.18 3.65 3i1uA1 ILE 286 HB -0.14 0.08 0.16 -0.04 1.89 1.95 3i1uA1 ILE 286 HG12 -0.23 -0.07 -0.06 -0.04 1.49 1.09 3i1uA1 ILE 286 HG13 -0.31 -0.02 0.02 -0.04 1.21 0.85 3i1uA1 ILE 286 HG23 -0.07 0.01 -0.17 -0.04 0.93 0.66 3i1uA1 ILE 286 HD13 -0.83 0.03 -0.28 -0.04 0.88 -0.25 3i1uA1 ILE 287 H -0.10 0.18 -0.12 -0.55 8.25 7.67 3i1uA1 ILE 287 HA -0.43 0.06 0.32 -0.75 4.18 3.38 3i1uA1 ILE 287 HB -0.03 0.06 0.06 -0.04 1.89 1.93 3i1uA1 ILE 287 HG12 0.14 0.02 -0.08 -0.04 1.49 1.52 3i1uA1 ILE 287 HG13 0.04 0.02 -0.12 -0.04 1.21 1.11 3i1uA1 ILE 287 HG23 0.02 0.01 -0.13 -0.04 0.93 0.79 3i1uA1 ILE 287 HD13 0.17 -0.01 -0.10 -0.04 0.88 0.89 3i1uA1 PRO 288 HA 0.08 0.07 0.48 -0.51 4.44 4.56 3i1uA1 PRO 288 HB2 -0.17 0.02 -0.04 -0.04 2.28 2.05 3i1uA1 PRO 288 HB3 -0.41 0.06 0.08 -0.04 2.02 1.70 3i1uA1 PRO 288 HG2 -0.10 0.03 0.07 -0.04 2.03 1.98 3i1uA1 PRO 288 HG3 -0.17 0.10 0.08 -0.04 2.03 2.00 3i1uA1 PRO 288 HD2 -0.10 -0.07 -0.36 -0.04 3.68 3.11 3i1uA1 PRO 288 HD3 -0.09 0.14 0.05 -0.04 3.65 3.70 3i1uA1 THR 289 H -0.08 0.57 -0.24 -0.55 8.28 7.98 3i1uA1 THR 289 HA 0.04 -0.03 0.50 -0.75 4.39 4.16 3i1uA1 THR 289 HB -0.05 0.18 0.18 -0.04 4.32 4.60 3i1uA1 THR 289 HG23 0.06 -0.05 -0.05 -0.04 1.22 1.14 3i1uA1 ALA 290 H -0.31 0.70 -0.02 -0.55 8.40 8.23 3i1uA1 ALA 290 HA -0.23 -0.04 0.40 -0.75 4.34 3.71 3i1uA1 ALA 290 HB3 -0.82 0.02 0.11 -0.04 1.41 0.68 3i1uA1 GLN 291 H -0.55 0.66 -0.08 -0.55 8.47 7.95 3i1uA1 GLN 291 HA -0.33 0.01 0.37 -0.75 4.36 3.65 3i1uA1 GLN 291 HB2 0.01 0.06 0.17 -0.04 2.15 2.35 3i1uA1 GLN 291 HB3 0.02 -0.01 -0.03 -0.04 2.02 1.96 3i1uA1 GLN 291 HG2 0.16 -0.03 0.00 -0.04 2.40 2.50 3i1uA1 GLN 291 HG3 -0.47 0.09 0.03 -0.04 2.39 2.00 3i1uA1 GLN 291 HE21 0.18 -0.00 -0.05 -0.04 6.97 7.05 3i1uA1 GLN 291 HE22 0.27 0.00 -0.04 -0.04 7.69 7.88 3i1uA1 GLU 292 H 0.01 0.55 -0.06 -0.55 8.60 8.55 3i1uA1 GLU 292 HA -0.03 0.08 0.53 -0.75 4.29 4.12 3i1uA1 GLU 292 HB2 0.01 0.14 0.17 -0.04 2.09 2.36 3i1uA1 GLU 292 HB3 0.08 -0.02 0.17 -0.04 1.99 2.18 3i1uA1 GLU 292 HG2 0.07 0.20 0.27 -0.04 2.34 2.84 3i1uA1 GLU 292 HG3 0.07 -0.05 -0.07 -0.04 2.34 2.25 3i1uA1 THR 293 H 0.04 0.60 -0.10 -0.55 8.28 8.27 3i1uA1 THR 293 HA 0.01 -0.01 0.42 -0.75 4.39 4.05 3i1uA1 THR 293 HB 0.15 0.09 0.09 -0.04 4.32 4.62 3i1uA1 THR 293 HG23 -0.11 -0.03 -0.07 -0.04 1.22 0.97 3i1uA1 TRP 294 H 0.36 0.67 -0.17 -0.55 7.97 8.28 3i1uA1 TRP 294 HA -0.21 -0.05 0.44 -0.75 4.62 4.04 3i1uA1 TRP 294 HB2 0.37 0.01 0.09 -0.04 3.23 3.66 3i1uA1 TRP 294 HB3 0.14 0.23 0.15 -0.04 3.23 3.72 3i1uA1 TRP 294 HD1 0.14 0.05 -0.06 -0.04 7.22 7.30 3i1uA1 TRP 294 HE1 -0.10 -0.01 -0.08 -0.04 10.20 9.97 3i1uA1 TRP 294 HE3 -0.73 -0.02 0.03 -0.04 7.59 6.83 3i1uA1 TRP 294 HZ2 -0.53 -0.01 -0.07 -0.04 7.44 6.78 3i1uA1 TRP 294 HZ3 -0.16 0.01 -0.11 -0.04 7.13 6.83 3i1uA1 TRP 294 HH2 -0.24 0.05 -0.08 -0.04 7.19 6.88 3i1uA1 LEU 295 H -0.01 0.41 -0.27 -0.55 8.37 7.95 3i1uA1 LEU 295 HA -0.48 -0.01 0.37 -0.75 4.35 3.47 3i1uA1 LEU 295 HB2 -0.11 0.18 -0.02 -0.04 1.64 1.66 3i1uA1 LEU 295 HB3 -0.15 -0.05 -0.10 -0.04 1.64 1.29 3i1uA1 LEU 295 HG -0.03 0.17 0.09 -0.04 1.64 1.83 3i1uA1 LEU 295 HD13 -0.09 -0.00 0.02 -0.04 0.93 0.82 3i1uA1 LEU 295 HD23 -0.12 -0.03 -0.03 -0.04 0.89 0.67 3i1uA1 GLY 296 H -0.09 0.37 -0.21 -0.55 8.43 7.95 3i1uA1 GLY 296 HA2 -0.08 0.09 0.56 -0.51 4.01 4.07 3i1uA1 GLY 296 HA3 0.06 0.02 0.29 -0.51 4.01 3.87 3i1uA1 VAL 297 H -0.13 0.62 -0.05 -0.55 8.24 8.12 3i1uA1 VAL 297 HA 0.05 -0.01 0.41 -0.75 4.13 3.82 3i1uA1 VAL 297 HB -0.10 0.09 0.12 -0.04 2.12 2.19 3i1uA1 VAL 297 HG13 0.07 -0.01 -0.16 -0.04 0.97 0.83 3i1uA1 VAL 297 HG23 -0.16 0.02 -0.05 -0.04 0.95 0.71 3i1uA1 LEU 298 H -0.81 0.80 -0.04 -0.55 8.37 7.77 3i1uA1 LEU 298 HA -0.48 -0.01 0.38 -0.75 4.35 3.48 3i1uA1 LEU 298 HB2 -2.04 0.01 0.06 -0.04 1.64 -0.37 3i1uA1 LEU 298 HB3 -0.81 0.12 0.09 -0.04 1.64 1.00 3i1uA1 LEU 298 HG -0.29 0.01 -0.24 -0.04 1.64 1.08 3i1uA1 LEU 298 HD13 -0.06 -0.03 -0.08 -0.04 0.93 0.72 3i1uA1 LEU 298 HD23 -0.31 -0.02 -0.07 -0.04 0.89 0.46 3i1uA1 THR 299 H -0.26 0.49 -0.34 -0.55 8.28 7.62 3i1uA1 THR 299 HA -0.08 -0.01 0.40 -0.75 4.39 3.94 3i1uA1 THR 299 HB -0.11 0.14 0.16 -0.04 4.32 4.47 3i1uA1 THR 299 HG23 -0.00 -0.02 -0.25 -0.04 1.22 0.91 3i1uA1 ILE 300 H -0.09 0.46 -0.15 -0.55 8.25 7.92 3i1uA1 ILE 300 HA -0.12 0.01 0.42 -0.75 4.18 3.74 3i1uA1 ILE 300 HB 0.01 0.12 0.12 -0.04 1.89 2.09 3i1uA1 ILE 300 HG12 -0.50 -0.05 -0.08 -0.04 1.49 0.82 3i1uA1 ILE 300 HG13 -0.16 0.19 0.06 -0.04 1.21 1.25 3i1uA1 ILE 300 HG23 0.07 -0.02 -0.15 -0.04 0.93 0.78 3i1uA1 ILE 300 HD13 -0.18 -0.04 -0.11 -0.04 0.88 0.51 3i1uA1 MET 301 H -0.06 0.56 -0.15 -0.55 8.47 8.27 3i1uA1 MET 301 HA -0.01 0.00 0.34 -0.75 4.52 4.10 3i1uA1 MET 301 HB2 -0.06 0.11 0.10 -0.04 2.15 2.26 3i1uA1 MET 301 HB3 -0.00 -0.02 -0.06 -0.04 2.03 1.91 3i1uA1 MET 301 HG2 0.07 -0.04 -0.06 -0.04 2.63 2.56 3i1uA1 MET 301 HG3 0.02 0.14 -0.04 -0.04 2.56 2.65 3i1uA1 MET 301 HE3 0.14 -0.01 -0.13 -0.04 2.10 2.05 3i1uA1 GLU 302 H -0.07 0.59 -0.20 -0.55 8.60 8.37 3i1uA1 GLU 302 HA -0.08 -0.00 0.41 -0.75 4.29 3.86 3i1uA1 GLU 302 HB2 -0.10 0.16 0.13 -0.04 2.09 2.24 3i1uA1 GLU 302 HB3 -0.16 -0.05 -0.02 -0.04 1.99 1.72 3i1uA1 GLU 302 HG2 -0.08 -0.06 -0.02 -0.04 2.34 2.14 3i1uA1 GLU 302 HG3 -0.10 0.14 -0.00 -0.04 2.34 2.34 3i1uA1 HIS 303 H 0.05 0.42 -0.24 -0.55 8.41 8.10 3i1uA1 HIS 303 HA -0.10 0.03 0.49 -0.75 4.63 4.29 3i1uA1 HIS 303 HB2 -0.21 0.14 0.13 -0.04 3.26 3.28 3i1uA1 HIS 303 HB3 -0.18 -0.07 0.01 -0.04 3.20 2.91 3i1uA1 HIS 303 HD2 -0.01 -0.03 -0.01 -0.04 6.97 6.87 3i1uA1 HIS 303 HE1 -0.09 -0.05 -0.05 -0.04 7.75 7.51 3i1uA1 THR 304 H -0.15 0.28 -0.38 -0.55 8.28 7.48 3i1uA1 THR 304 HA -0.42 0.02 0.47 -0.75 4.39 3.71 3i1uA1 THR 304 HB -0.05 0.11 0.06 -0.04 4.32 4.40 3i1uA1 THR 304 HG23 0.10 -0.02 -0.16 -0.04 1.22 1.10 3i1uA1 VAL 305 H -0.07 0.41 -0.17 -0.55 8.24 7.86 3i1uA1 VAL 305 HA -0.01 0.10 0.25 -0.75 4.13 3.72 3i1uA1 VAL 305 HB -0.04 0.01 0.00 -0.04 2.12 2.05 3i1uA1 VAL 305 HG13 -0.06 0.01 0.03 -0.04 0.97 0.91 3i1uA1 VAL 305 HG23 -0.03 0.00 -0.04 -0.04 0.95 0.84