============================================================================= 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. TRP 2 1.040 12.308 14.488 -32.544 -99.200 -91.000 TRP6 2 1.020 13.468 16.359 -31.669 -99.200 -91.000 PHE 6 1.000 11.700 5.397 -30.593 -99.200 -91.000 TYR 23 0.840 8.130 -2.014 -4.298 -99.200 -91.000 TYR 24 0.840 6.897 -10.089 -7.741 -99.200 -91.000 PHE 25 1.000 12.345 -11.598 -8.662 -99.200 -91.000 TYR 27 0.840 9.922 -12.422 -3.253 -99.200 -91.000 HIS 29 0.900 5.910 -7.100 5.565 -99.200 -91.000 PHE 43 1.000 -12.874 -13.006 29.984 -99.200 -91.000 PHE 48 1.000 -6.129 -17.654 41.088 -99.200 -91.000 PHE 54 1.000 5.844 -26.720 48.130 -99.200 -91.000 PHE 56 1.000 4.107 -23.633 59.427 -99.200 -91.000 TYR 65 0.840 14.176 -38.023 55.536 -99.200 -91.000 HIS 66 0.900 11.254 -38.204 50.970 -99.200 -91.000 TYR 78 0.840 18.098 -35.306 56.007 -99.200 -91.000 PHE 100 1.000 13.324 -35.003 60.011 -99.200 -91.000 PHE 103 1.000 10.266 -39.502 58.649 -99.200 -91.000 PHE 108 1.000 8.015 -35.527 48.897 -99.200 -91.000 PHE 113 1.000 5.679 -30.669 49.582 -99.200 -91.000 TYR 114 0.840 5.314 -27.925 43.494 -99.200 -91.000 HIS 119 0.900 -1.668 -20.931 49.649 -99.200 -91.000 PHE 129 1.000 -21.157 -12.605 41.612 -99.200 -91.000 PHE 130 1.000 -17.369 -14.250 31.767 -99.200 -91.000 PHE 140 1.000 -11.452 -19.771 38.994 -99.200 -91.000 PHE 144 1.000 -0.203 -29.795 39.781 -99.200 -91.000 TYR 147 0.840 5.003 -18.149 40.730 -99.200 -91.000 TYR 151 0.840 -6.263 -23.776 41.978 -99.200 -91.000 PHE 153 1.000 -13.632 -17.671 34.555 -99.200 -91.000 TYR 185 0.840 2.160 -16.213 51.504 -99.200 -91.000 TRP 189 1.040 12.954 -19.913 58.934 -99.200 -91.000 TRP6 189 1.020 12.644 -22.047 59.895 -99.200 -91.000 PHE 197 1.000 13.690 -12.601 49.709 -99.200 -91.000 HIS 206 0.900 -3.217 -18.917 29.350 -99.200 -91.000 PHE 219 1.000 -1.912 -9.376 35.174 -99.200 -91.000 PHE 225 1.000 -2.837 -1.826 46.989 -99.200 -91.000 PHE 228 1.000 -11.247 -1.211 39.218 -99.200 -91.000 TYR 238 0.840 3.447 -11.960 12.870 -99.200 -91.000 TRP 243 1.040 5.364 -11.586 -0.032 -99.200 -91.000 TRP6 243 1.020 4.460 -13.539 -1.020 -99.200 -91.000 PHE 255 1.000 7.038 -33.539 25.364 -99.200 -91.000 TYR 256 0.840 2.229 -27.974 25.961 -99.200 -91.000 TYR 259 0.840 5.764 -23.057 16.771 -99.200 -91.000 TYR 272 0.840 19.408 -27.619 29.180 -99.200 -91.000 HIS 283 0.900 7.366 -26.441 35.913 -99.200 -91.000 TYR 290 0.840 5.594 -36.037 37.492 -99.200 -91.000 TYR 296 0.840 11.711 -29.834 41.327 -99.200 -91.000 PHE 306 1.000 22.989 -22.005 30.517 -99.200 -91.000 TYR 314 0.840 19.471 -27.252 24.097 -99.200 -91.000 TYR 326 0.840 -5.547 -12.003 25.314 -99.200 -91.000 TYR 343 0.840 -20.606 -6.985 54.559 -99.200 -91.000 TYR 348 0.840 -15.668 -13.454 52.733 -99.200 -91.000 TYR 354 0.840 -6.585 -13.816 57.184 -99.200 -91.000 PHE 365 1.000 -12.190 -3.523 32.930 -99.200 -91.000 PHE 366 1.000 -10.843 -8.607 26.318 -99.200 -91.000 TYR 371 0.840 -10.575 -9.084 16.696 -99.200 -91.000 TYR 380 0.840 4.582 -3.641 -7.764 -99.200 -91.000 PHE 396 1.000 9.579 5.418 -21.263 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ij4A1 VAL 46 HA 0.08 -0.01 0.24 -0.75 4.13 3.67 3ij4A1 TRP 47 H 0.27 0.25 0.05 -0.55 7.97 7.99 3ij4A1 TRP 47 HA 0.01 0.06 0.53 -0.75 4.62 4.47 3ij4A1 TRP 47 HB2 -0.01 0.03 0.12 -0.04 3.23 3.33 3ij4A1 TRP 47 HB3 -0.02 0.04 0.19 -0.04 3.23 3.40 3ij4A1 TRP 47 HD1 -0.02 -0.03 0.09 -0.04 7.22 7.22 3ij4A1 TRP 47 HE1 0.02 0.06 -0.02 -0.04 10.20 10.21 3ij4A1 TRP 47 HE3 0.01 -0.02 -0.05 -0.04 7.59 7.49 3ij4A1 TRP 47 HZ2 0.02 0.01 0.01 -0.04 7.44 7.44 3ij4A1 TRP 47 HZ3 0.01 -0.00 -0.01 -0.04 7.13 7.09 3ij4A1 TRP 47 HH2 0.01 0.00 0.00 -0.04 7.19 7.17 3ij4A1 ALA 48 H 0.01 0.38 -0.40 -0.55 8.40 7.84 3ij4A1 ALA 48 HA -0.00 0.14 0.82 -0.75 4.34 4.55 3ij4A1 ALA 48 HB3 0.03 0.05 -0.06 -0.04 1.41 1.38 3ij4A1 LEU 49 H -0.09 0.24 0.16 -0.55 8.37 8.14 3ij4A1 LEU 49 HA -0.02 0.17 0.59 -0.75 4.35 4.34 3ij4A1 LEU 49 HB2 -0.03 0.10 0.16 -0.04 1.64 1.83 3ij4A1 LEU 49 HB3 -0.10 -0.00 0.15 -0.04 1.64 1.65 3ij4A1 LEU 49 HG -0.05 -0.03 -0.08 -0.04 1.64 1.44 3ij4A1 LEU 49 HD13 -0.02 0.01 0.06 -0.04 0.93 0.95 3ij4A1 LEU 49 HD23 -0.03 0.02 0.02 -0.04 0.89 0.85 3ij4A1 CYS 50 H -0.20 0.17 -0.05 -0.55 8.50 7.88 3ij4A1 CYS 50 HA -0.09 0.17 0.81 -0.75 4.58 4.72 3ij4A1 CYS 50 HB2 -0.12 0.04 0.12 -0.04 2.97 2.97 3ij4A1 CYS 50 HB3 -0.17 0.06 0.03 -0.04 2.97 2.86 3ij4A1 PHE 51 H 0.06 0.18 -0.56 -0.55 8.34 7.47 3ij4A1 PHE 51 HA -0.05 0.17 0.74 -0.75 4.62 4.73 3ij4A1 PHE 51 HB2 -0.06 0.07 0.10 -0.04 3.15 3.22 3ij4A1 PHE 51 HB3 -0.04 0.16 0.07 -0.04 3.06 3.21 3ij4A1 PHE 51 HD2 0.01 0.01 0.02 -0.04 7.28 7.28 3ij4A1 PHE 51 HE2 0.04 0.02 0.04 -0.04 7.38 7.44 3ij4A1 PHE 51 HZ 0.04 -0.01 0.04 -0.04 7.32 7.35 3ij4A1 MET 52 H 0.00 0.29 -0.15 -0.55 8.47 8.07 3ij4A1 MET 52 HA -0.22 0.16 0.77 -0.75 4.52 4.47 3ij4A1 MET 52 HB2 -0.04 0.12 0.09 -0.04 2.15 2.28 3ij4A1 MET 52 HB3 -0.07 0.01 0.13 -0.04 2.03 2.06 3ij4A1 MET 52 HG2 -0.04 0.01 -0.01 -0.04 2.63 2.54 3ij4A1 MET 52 HG3 0.06 0.09 0.05 -0.04 2.56 2.72 3ij4A1 MET 52 HE3 0.06 0.01 0.00 -0.04 2.10 2.13 3ij4A1 GLY 53 H -0.08 -0.04 -0.41 -0.55 8.43 7.36 3ij4A1 GLY 53 HA2 -0.09 0.15 0.74 -0.51 4.01 4.29 3ij4A1 GLY 53 HA3 -0.08 0.09 0.33 -0.51 4.01 3.84 3ij4A1 SER 54 H -0.12 0.13 -0.47 -0.55 8.46 7.45 3ij4A1 SER 54 HA -0.06 0.07 0.69 -0.75 4.49 4.43 3ij4A1 SER 54 HB2 0.07 0.05 0.21 -0.04 3.95 4.23 3ij4A1 SER 54 HB3 -0.12 0.14 0.24 -0.04 3.93 4.15 3ij4A1 LEU 55 H -0.24 0.05 -0.63 -0.55 8.37 7.00 3ij4A1 LEU 55 HA -0.29 0.10 0.64 -0.75 4.35 4.05 3ij4A1 LEU 55 HB2 -0.28 0.07 0.15 -0.04 1.64 1.53 3ij4A1 LEU 55 HB3 -0.19 0.28 0.09 -0.04 1.64 1.79 3ij4A1 LEU 55 HG -0.14 0.01 0.04 -0.04 1.64 1.51 3ij4A1 LEU 55 HD13 -0.11 0.00 -0.14 -0.04 0.93 0.65 3ij4A1 LEU 55 HD23 -0.13 -0.02 0.06 -0.04 0.89 0.76 3ij4A1 ALA 56 H -0.17 0.13 -0.50 -0.55 8.40 7.30 3ij4A1 ALA 56 HA -0.14 0.06 0.49 -0.75 4.34 4.00 3ij4A1 ALA 56 HB3 -0.10 0.08 0.12 -0.04 1.41 1.47 3ij4A1 LEU 57 H -0.25 0.24 -0.30 -0.55 8.37 7.51 3ij4A1 LEU 57 HA -0.16 0.06 0.53 -0.75 4.35 4.03 3ij4A1 LEU 57 HB2 -0.30 0.07 0.13 -0.04 1.64 1.49 3ij4A1 LEU 57 HB3 -0.26 0.02 -0.06 -0.04 1.64 1.30 3ij4A1 LEU 57 HG -0.05 0.04 0.05 -0.04 1.64 1.64 3ij4A1 LEU 57 HD13 0.16 0.00 0.02 -0.04 0.93 1.07 3ij4A1 LEU 57 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.86 3ij4A1 LEU 58 H -0.79 0.28 -0.31 -0.55 8.37 7.01 3ij4A1 LEU 58 HA -0.55 0.06 0.42 -0.75 4.35 3.52 3ij4A1 LEU 58 HB2 -0.80 0.05 0.16 -0.04 1.64 1.02 3ij4A1 LEU 58 HB3 -0.33 0.12 0.14 -0.04 1.64 1.53 3ij4A1 LEU 58 HG -0.02 -0.02 -0.03 -0.04 1.64 1.53 3ij4A1 LEU 58 HD13 0.13 -0.02 0.07 -0.04 0.93 1.07 3ij4A1 LEU 58 HD23 -0.07 -0.01 -0.21 -0.04 0.89 0.57 3ij4A1 ALA 59 H -0.22 0.46 -0.22 -0.55 8.40 7.87 3ij4A1 ALA 59 HA -0.09 0.01 0.34 -0.75 4.34 3.85 3ij4A1 ALA 59 HB3 -0.10 0.04 0.09 -0.04 1.41 1.40 3ij4A1 LEU 60 H -0.12 0.43 -0.18 -0.55 8.37 7.96 3ij4A1 LEU 60 HA -0.05 0.04 0.37 -0.75 4.35 3.96 3ij4A1 LEU 60 HB2 -0.07 0.10 0.15 -0.04 1.64 1.78 3ij4A1 LEU 60 HB3 -0.06 0.04 0.09 -0.04 1.64 1.67 3ij4A1 LEU 60 HG -0.03 -0.01 -0.01 -0.04 1.64 1.54 3ij4A1 LEU 60 HD13 -0.04 -0.00 0.01 -0.04 0.93 0.86 3ij4A1 LEU 60 HD23 -0.03 -0.00 -0.01 -0.04 0.89 0.80 3ij4A1 VAL 61 H -0.07 0.49 -0.09 -0.55 8.24 8.02 3ij4A1 VAL 61 HA -0.01 0.05 0.53 -0.75 4.13 3.95 3ij4A1 VAL 61 HB 0.01 0.22 0.16 -0.04 2.12 2.46 3ij4A1 VAL 61 HG13 0.08 -0.01 -0.12 -0.04 0.97 0.88 3ij4A1 VAL 61 HG23 0.04 -0.02 0.03 -0.04 0.95 0.95 3ij4A1 CYS 62 H -0.04 0.62 -0.12 -0.55 8.50 8.41 3ij4A1 CYS 62 HA 0.03 0.04 0.53 -0.75 4.58 4.42 3ij4A1 CYS 62 HB2 0.01 -0.00 0.09 -0.04 2.97 3.03 3ij4A1 CYS 62 HB3 -0.03 0.11 0.11 -0.04 2.97 3.12 3ij4A1 THR 63 H -0.02 0.58 -0.10 -0.55 8.28 8.19 3ij4A1 THR 63 HA 0.01 0.03 0.43 -0.75 4.39 4.11 3ij4A1 THR 63 HB -0.03 0.15 0.16 -0.04 4.32 4.56 3ij4A1 THR 63 HG23 -0.02 0.02 -0.06 -0.04 1.22 1.11 3ij4A1 ASN 64 H 0.00 0.27 -0.48 -0.55 8.53 7.78 3ij4A1 ASN 64 HA 0.02 0.14 0.86 -0.75 4.76 5.03 3ij4A1 ASN 64 HB2 0.00 -0.02 0.10 -0.04 2.88 2.92 3ij4A1 ASN 64 HB3 -0.01 0.18 0.10 -0.04 2.79 3.02 3ij4A1 ASN 64 HD21 -0.06 -0.01 -0.05 -0.04 7.03 6.88 3ij4A1 ASN 64 HD22 -0.02 -0.02 -0.01 -0.04 7.74 7.65 3ij4A1 ARG 65 H 0.02 0.35 -0.07 -0.55 8.46 8.20 3ij4A1 ARG 65 HA -0.04 0.09 0.57 -0.75 4.34 4.21 3ij4A1 ARG 65 HB2 0.06 0.12 0.12 -0.04 1.90 2.16 3ij4A1 ARG 65 HB3 0.12 -0.04 0.05 -0.04 1.80 1.89 3ij4A1 ARG 65 HG2 -0.03 0.04 0.06 -0.04 1.67 1.71 3ij4A1 ARG 65 HG3 0.04 0.03 0.01 -0.04 1.67 1.71 3ij4A1 ARG 65 HD2 -0.04 0.01 -0.00 -0.04 3.22 3.15 3ij4A1 ARG 65 HD3 -0.02 -0.02 0.03 -0.04 3.22 3.17 3ij4A1 ILE 66 H 0.08 0.22 -0.34 -0.55 8.25 7.65 3ij4A1 ILE 66 HA 0.19 0.11 0.72 -0.75 4.18 4.44 3ij4A1 ILE 66 HB 0.08 0.04 0.04 -0.04 1.89 2.01 3ij4A1 ILE 66 HG12 0.15 0.02 -0.02 -0.04 1.49 1.60 3ij4A1 ILE 66 HG13 0.17 -0.03 0.10 -0.04 1.21 1.41 3ij4A1 ILE 66 HG23 0.04 0.00 -0.03 -0.04 0.93 0.91 3ij4A1 ILE 66 HD13 0.06 -0.01 -0.01 -0.04 0.88 0.87 3ij4A1 GLN 67 H 0.09 0.16 -0.29 -0.55 8.47 7.88 3ij4A1 GLN 67 HA 0.10 0.09 0.65 -0.75 4.36 4.45 3ij4A1 GLN 67 HB2 0.05 0.04 0.25 -0.04 2.15 2.45 3ij4A1 GLN 67 HB3 0.04 -0.01 -0.00 -0.04 2.02 2.01 3ij4A1 GLN 67 HG2 -0.01 -0.04 0.06 -0.04 2.40 2.37 3ij4A1 GLN 67 HG3 0.00 0.15 0.12 -0.04 2.39 2.62 3ij4A1 GLN 67 HE21 -0.02 -0.03 0.00 -0.04 6.97 6.89 3ij4A1 GLN 67 HE22 -0.03 -0.01 0.01 -0.04 7.69 7.62 3ij4A1 TYR 68 H 0.16 0.46 -0.16 -0.55 8.29 8.20 3ij4A1 TYR 68 HA -0.05 0.05 0.42 -0.75 4.56 4.22 3ij4A1 TYR 68 HB2 -0.10 0.08 0.14 -0.04 3.06 3.13 3ij4A1 TYR 68 HB3 -0.19 0.02 0.12 -0.04 2.98 2.89 3ij4A1 TYR 68 HD2 -0.46 0.02 -0.08 -0.04 7.15 6.58 3ij4A1 TYR 68 HE2 -0.20 -0.00 -0.09 -0.04 6.85 6.52 3ij4A1 TYR 69 H 0.22 0.20 -0.44 -0.55 8.29 7.72 3ij4A1 TYR 69 HA -0.09 0.07 0.51 -0.75 4.56 4.29 3ij4A1 TYR 69 HB2 0.21 0.03 0.11 -0.04 3.06 3.38 3ij4A1 TYR 69 HB3 -0.00 0.11 0.07 -0.04 2.98 3.12 3ij4A1 TYR 69 HD2 -0.41 0.04 -0.18 -0.04 7.15 6.56 3ij4A1 TYR 69 HE2 -0.22 -0.10 -0.21 -0.04 6.85 6.28 3ij4A1 PHE 70 H 0.17 0.25 -0.36 -0.55 8.34 7.84 3ij4A1 PHE 70 HA -0.91 0.08 0.48 -0.75 4.62 3.52 3ij4A1 PHE 70 HB2 -0.08 0.08 0.16 -0.04 3.15 3.26 3ij4A1 PHE 70 HB3 -0.12 -0.01 0.10 -0.04 3.06 2.98 3ij4A1 PHE 70 HD2 0.02 0.22 0.10 -0.04 7.28 7.58 3ij4A1 PHE 70 HE2 0.04 -0.04 0.01 -0.04 7.38 7.35 3ij4A1 PHE 70 HZ 0.04 -0.05 -0.00 -0.04 7.32 7.27 3ij4A1 LEU 71 H -0.18 0.25 -0.40 -0.55 8.37 7.50 3ij4A1 LEU 71 HA -0.04 0.07 0.67 -0.75 4.35 4.29 3ij4A1 LEU 71 HB2 -0.24 0.17 0.08 -0.04 1.64 1.61 3ij4A1 LEU 71 HB3 -0.11 -0.05 0.04 -0.04 1.64 1.48 3ij4A1 LEU 71 HG -0.03 0.12 -0.00 -0.04 1.64 1.68 3ij4A1 LEU 71 HD13 -0.02 -0.03 -0.00 -0.04 0.93 0.83 3ij4A1 LEU 71 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 3ij4A1 TYR 72 H -0.59 0.27 -0.46 -0.55 8.29 6.96 3ij4A1 TYR 72 HA -0.34 0.04 0.35 -0.75 4.56 3.86 3ij4A1 TYR 72 HB2 -0.31 0.18 0.05 -0.04 3.06 2.94 3ij4A1 TYR 72 HB3 -0.91 -0.14 0.09 -0.04 2.98 1.98 3ij4A1 TYR 72 HD2 -0.71 -0.01 -0.10 -0.04 7.15 6.29 3ij4A1 TYR 72 HE2 -0.35 -0.08 0.02 -0.04 6.85 6.40 3ij4A1 PRO 73 HA -0.04 0.16 0.32 -0.51 4.44 4.38 3ij4A1 PRO 73 HB2 -0.14 -0.01 -0.05 -0.04 2.28 2.04 3ij4A1 PRO 73 HB3 -0.28 0.04 0.01 -0.04 2.02 1.75 3ij4A1 PRO 73 HG2 -0.31 -0.14 -0.01 -0.04 2.03 1.53 3ij4A1 PRO 73 HG3 -1.36 0.08 0.01 -0.04 2.03 0.72 3ij4A1 PRO 73 HD2 -0.19 -0.02 0.19 -0.04 3.68 3.62 3ij4A1 PRO 73 HD3 -0.43 0.28 0.14 -0.04 3.65 3.60 3ij4A1 HIS 74 H -0.29 0.24 0.23 -0.55 8.41 8.04 3ij4A1 HIS 74 HA 0.04 0.04 0.97 -0.75 4.63 4.93 3ij4A1 HIS 74 HB2 -0.01 0.08 -0.09 -0.04 3.26 3.20 3ij4A1 HIS 74 HB3 0.08 0.01 -0.17 -0.04 3.20 3.07 3ij4A1 HIS 74 HD2 0.16 0.23 0.01 -0.04 6.97 7.33 3ij4A1 HIS 74 HE1 0.06 -0.05 -0.06 -0.04 7.75 7.66 3ij4A1 VAL 75 H 0.10 0.65 0.23 -0.55 8.24 8.67 3ij4A1 VAL 75 HA 0.06 0.19 0.90 -0.75 4.13 4.53 3ij4A1 VAL 75 HB 0.04 -0.04 0.13 -0.04 2.12 2.21 3ij4A1 VAL 75 HG13 0.05 -0.00 -0.07 -0.04 0.97 0.91 3ij4A1 VAL 75 HG23 0.05 -0.01 -0.12 -0.04 0.95 0.82 3ij4A1 THR 76 H 0.04 0.18 0.17 -0.55 8.28 8.13 3ij4A1 THR 76 HA 0.02 0.26 1.03 -0.75 4.39 4.94 3ij4A1 THR 76 HB 0.02 -0.03 0.04 -0.04 4.32 4.31 3ij4A1 THR 76 HG23 -0.01 0.00 -0.23 -0.04 1.22 0.94 3ij4A1 LYS 77 H -0.04 0.76 0.25 -0.55 8.42 8.84 3ij4A1 LYS 77 HA -0.02 0.13 0.92 -0.75 4.32 4.60 3ij4A1 LYS 77 HB2 -0.02 -0.01 -0.02 -0.04 1.87 1.78 3ij4A1 LYS 77 HB3 -0.05 0.04 0.20 -0.04 1.79 1.95 3ij4A1 LYS 77 HG2 -0.04 -0.04 -0.16 -0.04 1.46 1.19 3ij4A1 LYS 77 HG3 -0.02 0.03 -0.04 -0.04 1.46 1.38 3ij4A1 LYS 77 HD2 -0.02 0.00 -0.04 -0.04 1.69 1.59 3ij4A1 LYS 77 HD3 -0.03 -0.00 -0.03 -0.04 1.68 1.57 3ij4A1 LYS 77 HE2 -0.02 0.01 -0.07 -0.04 2.99 2.88 3ij4A1 LYS 77 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 3ij4A1 LEU 78 H -0.02 0.22 0.08 -0.55 8.37 8.09 3ij4A1 LEU 78 HA -0.06 0.46 1.10 -0.75 4.35 5.10 3ij4A1 LEU 78 HB2 -0.03 -0.03 -0.01 -0.04 1.64 1.52 3ij4A1 LEU 78 HB3 -0.02 -0.02 0.13 -0.04 1.64 1.68 3ij4A1 LEU 78 HG -0.06 0.10 -0.03 -0.04 1.64 1.60 3ij4A1 LEU 78 HD13 -0.03 -0.01 -0.06 -0.04 0.93 0.79 3ij4A1 LEU 78 HD23 -0.03 -0.02 -0.20 -0.04 0.89 0.59 3ij4A1 ASP 79 H -0.08 0.57 0.29 -0.55 8.40 8.63 3ij4A1 ASP 79 HA -0.02 0.17 0.96 -0.75 4.63 4.98 3ij4A1 ASP 79 HB2 -0.04 -0.05 0.15 -0.04 2.71 2.73 3ij4A1 ASP 79 HB3 -0.01 0.02 -0.03 -0.04 2.70 2.64 3ij4A1 GLU 80 H -0.02 0.18 0.08 -0.55 8.60 8.29 3ij4A1 GLU 80 HA -0.03 0.31 1.00 -0.75 4.29 4.81 3ij4A1 GLU 80 HB2 -0.01 -0.04 0.15 -0.04 2.09 2.16 3ij4A1 GLU 80 HB3 0.01 -0.01 -0.03 -0.04 1.99 1.92 3ij4A1 GLU 80 HG2 -0.02 0.08 -0.05 -0.04 2.34 2.31 3ij4A1 GLU 80 HG3 -0.03 -0.06 -0.08 -0.04 2.34 2.13 3ij4A1 VAL 81 H 0.04 0.82 0.31 -0.55 8.24 8.87 3ij4A1 VAL 81 HA 0.04 0.11 0.82 -0.75 4.13 4.35 3ij4A1 VAL 81 HB 0.06 0.08 -0.08 -0.04 2.12 2.14 3ij4A1 VAL 81 HG13 0.03 -0.02 -0.23 -0.04 0.97 0.72 3ij4A1 VAL 81 HG23 0.15 0.00 -0.17 -0.04 0.95 0.89 3ij4A1 ALA 82 H 0.04 0.15 0.15 -0.55 8.40 8.19 3ij4A1 ALA 82 HA 0.06 0.03 0.99 -0.75 4.34 4.67 3ij4A1 ALA 82 HB3 0.03 0.00 0.17 -0.04 1.41 1.58 3ij4A1 ALA 83 H 0.04 0.06 0.20 -0.55 8.40 8.15 3ij4A1 ALA 83 HA -0.02 0.10 0.63 -0.75 4.34 4.30 3ij4A1 ALA 83 HB3 -0.12 0.02 0.08 -0.04 1.41 1.35 3ij4A1 THR 84 H -0.07 0.16 0.17 -0.55 8.28 7.99 3ij4A1 THR 84 HA -0.02 0.27 0.60 -0.75 4.39 4.48 3ij4A1 THR 84 HB -0.02 -0.10 0.19 -0.04 4.32 4.35 3ij4A1 THR 84 HG23 -0.01 0.02 -0.03 -0.04 1.22 1.16 3ij4A1 ARG 85 H -0.02 0.10 0.14 -0.55 8.46 8.12 3ij4A1 ARG 85 HA -0.01 0.02 0.30 -0.75 4.34 3.90 3ij4A1 LEU 86 H -0.04 0.43 -0.23 -0.55 8.37 7.99 3ij4A1 LEU 86 HA -0.12 0.07 0.64 -0.75 4.35 4.18 3ij4A1 LEU 86 HB2 -0.14 0.01 -0.07 -0.04 1.64 1.40 3ij4A1 LEU 86 HB3 -0.11 -0.03 -0.04 -0.04 1.64 1.41 3ij4A1 LEU 86 HG -0.16 0.08 -0.07 -0.04 1.64 1.45 3ij4A1 LEU 86 HD13 -0.27 -0.02 -0.02 -0.04 0.93 0.58 3ij4A1 LEU 86 HD23 -0.43 -0.02 -0.15 -0.04 0.89 0.25 3ij4A1 THR 87 H -0.05 0.09 0.16 -0.55 8.28 7.94 3ij4A1 THR 87 HA 0.07 0.17 0.55 -0.75 4.39 4.42 3ij4A1 THR 87 HB 0.03 -0.08 0.11 -0.04 4.32 4.33 3ij4A1 THR 87 HG23 0.05 0.02 -0.17 -0.04 1.22 1.08 3ij4A1 PHE 88 H 0.25 0.61 0.30 -0.55 8.34 8.94 3ij4A1 PHE 88 HA 0.18 0.04 0.51 -0.75 4.62 4.59 3ij4A1 PHE 88 HB2 0.23 -0.02 -0.10 -0.04 3.15 3.23 3ij4A1 PHE 88 HB3 0.02 -0.03 0.04 -0.04 3.06 3.05 3ij4A1 PHE 88 HD2 0.24 0.04 -0.10 -0.04 7.28 7.42 3ij4A1 PHE 88 HE2 0.38 -0.06 -0.09 -0.04 7.38 7.57 3ij4A1 PHE 88 HZ 0.25 -0.05 -0.06 -0.04 7.32 7.42 3ij4A1 PRO 89 HA -0.05 -0.01 0.42 -0.51 4.44 4.30 3ij4A1 PRO 89 HB2 -0.50 0.14 -0.02 -0.04 2.28 1.86 3ij4A1 PRO 89 HB3 -0.48 -0.05 -0.05 -0.04 2.02 1.40 3ij4A1 PRO 89 HG2 -0.86 -0.00 -0.13 -0.04 2.03 1.00 3ij4A1 PRO 89 HG3 -0.60 -0.01 -0.07 -0.04 2.03 1.31 3ij4A1 PRO 89 HD2 -0.99 0.03 0.13 -0.04 3.68 2.81 3ij4A1 PRO 89 HD3 0.08 0.16 0.12 -0.04 3.65 3.97 3ij4A1 ALA 90 H -0.21 0.56 0.26 -0.55 8.40 8.45 3ij4A1 ALA 90 HA -0.12 0.30 0.81 -0.75 4.34 4.57 3ij4A1 ALA 90 HB3 -0.24 -0.01 -0.08 -0.04 1.41 1.04 3ij4A1 VAL 91 H -0.00 0.59 0.14 -0.55 8.24 8.42 3ij4A1 VAL 91 HA -0.08 0.24 1.00 -0.75 4.13 4.54 3ij4A1 VAL 91 HB 0.24 -0.07 0.10 -0.04 2.12 2.34 3ij4A1 VAL 91 HG13 0.15 -0.02 -0.24 -0.04 0.97 0.82 3ij4A1 VAL 91 HG23 0.08 0.01 -0.26 -0.04 0.95 0.74 3ij4A1 THR 92 H 0.04 0.51 0.24 -0.55 8.28 8.52 3ij4A1 THR 92 HA 0.12 0.37 1.06 -0.75 4.39 5.18 3ij4A1 THR 92 HB 0.16 -0.07 0.09 -0.04 4.32 4.46 3ij4A1 THR 92 HG23 0.00 -0.02 -0.18 -0.04 1.22 0.98 3ij4A1 PHE 93 H -0.05 0.61 0.40 -0.55 8.34 8.74 3ij4A1 PHE 93 HA -0.09 0.31 0.65 -0.75 4.62 4.74 3ij4A1 PHE 93 HB2 -0.10 0.06 0.05 -0.04 3.15 3.12 3ij4A1 PHE 93 HB3 -0.02 -0.03 -0.18 -0.04 3.06 2.79 3ij4A1 PHE 93 HD2 0.07 0.03 -0.28 -0.04 7.28 7.05 3ij4A1 PHE 93 HE2 0.00 -0.01 -0.19 -0.04 7.38 7.14 3ij4A1 PHE 93 HZ -0.29 -0.03 -0.16 -0.04 7.32 6.80 3ij4A1 CYS 94 H 0.01 0.53 0.27 -0.55 8.50 8.76 3ij4A1 CYS 94 HA -0.21 0.16 0.86 -0.75 4.58 4.64 3ij4A1 CYS 94 HB2 -0.48 -0.06 -0.09 -0.04 2.97 2.30 3ij4A1 CYS 94 HB3 -0.29 0.19 -0.17 -0.04 2.97 2.66 3ij4A1 ASN 95 H -0.13 0.19 0.12 -0.55 8.53 8.17 3ij4A1 ASN 95 HA -0.14 0.11 0.79 -0.75 4.76 4.76 3ij4A1 ASN 95 HB2 -0.24 -0.05 0.14 -0.04 2.88 2.69 3ij4A1 ASN 95 HB3 -0.37 0.26 0.11 -0.04 2.79 2.75 3ij4A1 ASN 95 HD21 -0.26 0.47 0.23 -0.04 7.03 7.43 3ij4A1 ASN 95 HD22 -0.52 -0.08 0.06 -0.04 7.74 7.15 3ij4A1 LEU 96 H -0.16 0.41 0.24 -0.55 8.37 8.32 3ij4A1 LEU 96 HA -0.31 0.06 0.33 -0.75 4.35 3.67 3ij4A1 LEU 96 HB2 -0.01 0.01 -0.03 -0.04 1.64 1.57 3ij4A1 LEU 96 HB3 -0.02 -0.01 -0.07 -0.04 1.64 1.50 3ij4A1 LEU 96 HG -0.13 0.01 -0.57 -0.04 1.64 0.91 3ij4A1 LEU 96 HD13 0.01 -0.03 -0.48 -0.04 0.93 0.39 3ij4A1 LEU 96 HD23 -0.27 0.00 -0.28 -0.04 0.89 0.31 3ij4A1 ASN 97 H -0.45 0.01 -0.12 -0.55 8.53 7.43 3ij4A1 ASN 97 HA -0.31 0.12 0.80 -0.75 4.76 4.61 3ij4A1 ASN 97 HB2 -1.99 0.01 0.09 -0.04 2.88 0.96 3ij4A1 ASN 97 HB3 -0.82 0.00 0.05 -0.04 2.79 1.98 3ij4A1 ASN 97 HD21 0.05 0.46 -0.16 -0.04 7.03 7.34 3ij4A1 ASN 97 HD22 0.47 -0.04 -0.34 -0.04 7.74 7.79 3ij4A1 GLU 98 H -0.18 0.17 0.17 -0.55 8.60 8.21 3ij4A1 GLU 98 HA -0.24 0.18 0.48 -0.75 4.29 3.95 3ij4A1 GLU 98 HB2 -0.69 -0.09 0.13 -0.04 2.09 1.40 3ij4A1 GLU 98 HB3 -0.69 -0.05 0.11 -0.04 1.99 1.32 3ij4A1 GLU 98 HG2 -0.05 0.07 0.04 -0.04 2.34 2.36 3ij4A1 GLU 98 HG3 -0.09 0.17 0.19 -0.04 2.34 2.58 3ij4A1 PHE 99 H -0.09 0.09 0.02 -0.55 8.34 7.80 3ij4A1 PHE 99 HA -0.15 0.24 0.76 -0.75 4.62 4.71 3ij4A1 PHE 99 HB2 -0.07 -0.03 -0.01 -0.04 3.15 2.99 3ij4A1 PHE 99 HB3 -0.17 0.03 -0.14 -0.04 3.06 2.75 3ij4A1 PHE 99 HD2 -0.51 0.04 -0.12 -0.04 7.28 6.65 3ij4A1 PHE 99 HE2 -0.86 -0.03 -0.16 -0.04 7.38 6.29 3ij4A1 PHE 99 HZ -0.99 -0.06 -0.09 -0.04 7.32 6.14 3ij4A1 ARG 100 H -0.05 0.80 0.15 -0.55 8.46 8.81 3ij4A1 ARG 100 HA -0.06 0.24 0.66 -0.75 4.34 4.43 3ij4A1 ARG 100 HB2 -0.10 0.23 0.22 -0.04 1.90 2.22 3ij4A1 ARG 100 HB3 -0.07 -0.20 0.04 -0.04 1.80 1.52 3ij4A1 ARG 100 HG2 -0.58 -0.03 0.04 -0.04 1.67 1.06 3ij4A1 ARG 100 HG3 -0.84 0.04 -0.04 -0.04 1.67 0.79 3ij4A1 ARG 100 HD2 -0.12 -0.08 0.01 -0.04 3.22 2.99 3ij4A1 ARG 100 HD3 -0.24 -0.15 0.03 -0.04 3.22 2.82 3ij4A1 PHE 101 H 0.22 0.73 0.27 -0.55 8.34 9.01 3ij4A1 PHE 101 HA 0.02 0.04 0.26 -0.75 4.62 4.19 3ij4A1 PHE 101 HB2 0.04 0.12 -0.30 -0.04 3.15 2.97 3ij4A1 PHE 101 HB3 0.04 -0.04 -0.00 -0.04 3.06 3.02 3ij4A1 PHE 101 HD2 0.00 0.01 -0.02 -0.04 7.28 7.24 3ij4A1 PHE 101 HE2 -0.00 -0.03 -0.00 -0.04 7.38 7.30 3ij4A1 PHE 101 HZ 0.04 -0.06 0.02 -0.04 7.32 7.28 3ij4A1 SER 102 H 0.05 0.08 -0.20 -0.55 8.46 7.84 3ij4A1 SER 102 HA -0.23 0.12 0.52 -0.75 4.49 4.15 3ij4A1 SER 102 HB2 -0.03 0.00 0.07 -0.04 3.95 3.95 3ij4A1 SER 102 HB3 0.01 -0.02 0.06 -0.04 3.93 3.94 3ij4A1 ARG 103 H -0.02 0.43 -0.34 -0.55 8.46 7.99 3ij4A1 ARG 103 HA -0.00 0.14 0.65 -0.75 4.34 4.37 3ij4A1 ARG 103 HB2 0.04 0.10 0.10 -0.04 1.90 2.10 3ij4A1 ARG 103 HB3 0.05 -0.06 0.02 -0.04 1.80 1.77 3ij4A1 ARG 103 HG2 -0.01 -0.15 -0.08 -0.04 1.67 1.38 3ij4A1 ARG 103 HG3 -0.00 0.20 0.05 -0.04 1.67 1.88 3ij4A1 ARG 103 HD2 0.01 0.04 -0.02 -0.04 3.22 3.21 3ij4A1 ARG 103 HD3 0.01 0.02 -0.09 -0.04 3.22 3.11 3ij4A1 VAL 104 H -0.02 0.26 -0.24 -0.55 8.24 7.68 3ij4A1 VAL 104 HA 0.15 -0.06 0.51 -0.75 4.13 3.98 3ij4A1 VAL 104 HB -0.04 0.12 0.10 -0.04 2.12 2.26 3ij4A1 VAL 104 HG13 0.00 -0.01 -0.19 -0.04 0.97 0.73 3ij4A1 VAL 104 HG23 0.16 0.04 -0.14 -0.04 0.95 0.97 3ij4A1 THR 105 H 0.03 0.06 0.21 -0.55 8.28 8.04 3ij4A1 THR 105 HA -0.03 0.25 0.53 -0.75 4.39 4.39 3ij4A1 THR 105 HB 0.02 -0.06 0.19 -0.04 4.32 4.42 3ij4A1 THR 105 HG23 0.03 0.09 0.04 -0.04 1.22 1.35 3ij4A1 LYS 106 H -0.02 0.18 0.16 -0.55 8.42 8.18 3ij4A1 LYS 106 HA -0.10 0.27 0.40 -0.75 4.32 4.13 3ij4A1 LYS 106 HB2 -0.04 -0.03 0.18 -0.04 1.87 1.95 3ij4A1 LYS 106 HB3 -0.08 -0.04 0.02 -0.04 1.79 1.65 3ij4A1 LYS 106 HG2 -0.34 0.08 0.01 -0.04 1.46 1.17 3ij4A1 LYS 106 HG3 -0.17 0.01 0.13 -0.04 1.46 1.39 3ij4A1 LYS 106 HD2 0.01 -0.10 0.01 -0.04 1.69 1.57 3ij4A1 LYS 106 HD3 -0.06 -0.01 -0.06 -0.04 1.68 1.51 3ij4A1 LYS 106 HE2 -0.07 -0.08 0.04 -0.04 2.99 2.83 3ij4A1 LYS 106 HE3 -0.02 -0.04 -0.00 -0.04 2.99 2.89 3ij4A1 ASN 107 H 0.07 0.08 -0.06 -0.55 8.53 8.08 3ij4A1 ASN 107 HA 0.20 0.13 0.51 -0.75 4.76 4.85 3ij4A1 ASN 107 HB2 0.30 0.05 0.10 -0.04 2.88 3.29 3ij4A1 ASN 107 HB3 0.17 -0.01 0.03 -0.04 2.79 2.93 3ij4A1 ASN 107 HD21 0.16 0.30 -0.17 -0.04 7.03 7.28 3ij4A1 ASN 107 HD22 0.20 -0.03 -0.08 -0.04 7.74 7.79 3ij4A1 ASP 108 H -0.01 0.03 -0.33 -0.55 8.40 7.55 3ij4A1 ASP 108 HA -0.33 0.01 0.42 -0.75 4.63 3.98 3ij4A1 ASP 108 HB2 -0.09 0.18 0.11 -0.04 2.71 2.87 3ij4A1 ASP 108 HB3 -0.50 0.04 -0.03 -0.04 2.70 2.17 3ij4A1 LEU 109 H -0.06 0.54 -0.28 -0.55 8.37 8.02 3ij4A1 LEU 109 HA -0.08 -0.02 0.30 -0.75 4.35 3.79 3ij4A1 LEU 109 HB2 -0.01 0.03 -0.06 -0.04 1.64 1.56 3ij4A1 LEU 109 HB3 0.06 0.21 0.02 -0.04 1.64 1.89 3ij4A1 LEU 109 HG 0.19 -0.03 -0.23 -0.04 1.64 1.53 3ij4A1 LEU 109 HD13 0.03 -0.03 -0.09 -0.04 0.93 0.80 3ij4A1 LEU 109 HD23 0.01 0.05 -0.18 -0.04 0.89 0.73 3ij4A1 TYR 110 H 0.09 0.34 -0.27 -0.55 8.29 7.90 3ij4A1 TYR 110 HA -0.22 0.09 0.42 -0.75 4.56 4.09 3ij4A1 TYR 110 HB2 -0.41 0.11 0.10 -0.04 3.06 2.81 3ij4A1 TYR 110 HB3 -0.09 0.02 0.20 -0.04 2.98 3.07 3ij4A1 TYR 110 HD2 -1.14 0.02 -0.05 -0.04 7.15 5.94 3ij4A1 TYR 110 HE2 -0.63 -0.01 -0.03 -0.04 6.85 6.14 3ij4A1 HIS 111 H -0.03 0.45 -0.03 -0.55 8.41 8.26 3ij4A1 HIS 111 HA -0.29 0.05 0.39 -0.75 4.63 4.03 3ij4A1 HIS 111 HB2 -1.45 0.07 0.12 -0.04 3.26 1.95 3ij4A1 HIS 111 HB3 -0.75 -0.11 0.01 -0.04 3.20 2.31 3ij4A1 HIS 111 HD2 -0.03 0.24 0.11 -0.04 6.97 7.24 3ij4A1 HIS 111 HE1 0.11 -0.03 -0.02 -0.04 7.75 7.77 3ij4A1 ALA 112 H -0.38 0.52 -0.17 -0.55 8.40 7.83 3ij4A1 ALA 112 HA -0.16 0.05 0.65 -0.75 4.34 4.13 3ij4A1 ALA 112 HB3 -0.27 0.03 0.01 -0.04 1.41 1.14 3ij4A1 GLY 113 H -0.17 0.46 -0.30 -0.55 8.43 7.87 3ij4A1 GLY 113 HA2 -0.06 -0.01 0.26 -0.51 4.01 3.69 3ij4A1 GLY 113 HA3 -0.06 0.29 0.29 -0.51 4.01 4.02 3ij4A1 GLU 114 H -0.17 0.22 -0.17 -0.55 8.60 7.93 3ij4A1 GLU 114 HA -0.06 0.28 0.54 -0.75 4.29 4.29 3ij4A1 GLU 114 HB2 -0.23 0.10 0.07 -0.04 2.09 1.98 3ij4A1 GLU 114 HB3 -0.14 -0.07 0.03 -0.04 1.99 1.77 3ij4A1 GLU 114 HG2 -0.05 -0.06 -0.13 -0.04 2.34 2.05 3ij4A1 GLU 114 HG3 -0.07 0.16 0.05 -0.04 2.34 2.44 3ij4A1 LEU 115 H -0.07 0.12 -0.20 -0.55 8.37 7.68 3ij4A1 LEU 115 HA 0.02 0.04 0.41 -0.75 4.35 4.06 3ij4A1 LEU 115 HB2 0.01 -0.02 0.10 -0.04 1.64 1.69 3ij4A1 LEU 115 HB3 -0.03 0.19 0.08 -0.04 1.64 1.84 3ij4A1 LEU 115 HG 0.05 0.00 -0.11 -0.04 1.64 1.54 3ij4A1 LEU 115 HD13 0.12 0.00 0.00 -0.04 0.93 1.02 3ij4A1 LEU 115 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.76 3ij4A1 LEU 116 H -0.03 0.34 -0.49 -0.55 8.37 7.64 3ij4A1 LEU 116 HA 0.03 0.07 0.61 -0.75 4.35 4.30 3ij4A1 LEU 116 HB2 -0.04 0.04 -0.00 -0.04 1.64 1.60 3ij4A1 LEU 116 HB3 -0.01 0.00 0.07 -0.04 1.64 1.67 3ij4A1 LEU 116 HG -0.05 0.17 -0.10 -0.04 1.64 1.62 3ij4A1 LEU 116 HD13 -0.13 -0.02 -0.16 -0.04 0.93 0.58 3ij4A1 LEU 116 HD23 0.11 -0.01 -0.15 -0.04 0.89 0.81 3ij4A1 ALA 117 H 0.01 0.46 -0.52 -0.55 8.40 7.81 3ij4A1 ALA 117 HA 0.06 0.13 0.26 -0.75 4.34 4.04 3ij4A1 ALA 117 HB3 0.09 0.01 -0.09 -0.04 1.41 1.37 3ij4A1 LEU 118 H 0.02 0.49 -0.19 -0.55 8.37 8.14 3ij4A1 LEU 118 HA 0.25 0.10 0.66 -0.75 4.35 4.60 3ij4A1 LEU 118 HB2 -0.01 0.01 0.00 -0.04 1.64 1.60 3ij4A1 LEU 118 HB3 0.02 -0.05 -0.04 -0.04 1.64 1.53 3ij4A1 LEU 118 HG -0.18 0.17 -0.20 -0.04 1.64 1.39 3ij4A1 LEU 118 HD13 -0.07 -0.02 -0.07 -0.04 0.93 0.73 3ij4A1 LEU 118 HD23 -0.84 -0.00 -0.04 -0.04 0.89 -0.03 3ij4A1 LEU 119 H 0.05 0.23 -0.23 -0.55 8.37 7.87 3ij4A1 LEU 119 HA 0.12 0.29 0.71 -0.75 4.35 4.72 3ij4A1 LEU 119 HB2 -0.09 -0.09 -0.19 -0.04 1.64 1.22 3ij4A1 LEU 119 HB3 -0.00 -0.04 -0.25 -0.04 1.64 1.32 3ij4A1 LEU 119 HG 0.07 -0.14 -0.34 -0.04 1.64 1.19 3ij4A1 LEU 119 HD13 0.08 -0.01 -0.10 -0.04 0.93 0.86 3ij4A1 LEU 119 HD23 0.22 0.07 -0.37 -0.04 0.89 0.77 3ij4A1 ASN 120 H 0.04 0.48 0.02 -0.55 8.53 8.52 3ij4A1 ASN 120 HA -0.01 0.17 0.59 -0.75 4.76 4.76 3ij4A1 ASN 120 HB2 -0.00 -0.19 0.20 -0.04 2.88 2.84 3ij4A1 ASN 120 HB3 0.02 0.03 0.06 -0.04 2.79 2.85 3ij4A1 ASN 120 HD21 0.02 0.06 -0.21 -0.04 7.03 6.87 3ij4A1 ASN 120 HD22 0.01 -0.08 -0.08 -0.04 7.74 7.55 3ij4A1 ASN 121 H -0.03 0.10 0.12 -0.55 8.53 8.17 3ij4A1 ASN 121 HA -0.16 0.23 0.73 -0.75 4.76 4.81 3ij4A1 ASN 121 HB2 -0.04 0.04 0.05 -0.04 2.88 2.89 3ij4A1 ASN 121 HB3 -0.05 0.05 0.08 -0.04 2.79 2.83 3ij4A1 ASN 121 HD21 -0.00 0.01 0.03 -0.04 7.03 7.03 3ij4A1 ASN 121 HD22 -0.01 0.05 0.03 -0.04 7.74 7.76 3ij4A1 ARG 122 H -0.00 0.03 -0.04 -0.55 8.46 7.90 3ij4A1 ARG 122 HA 0.10 0.21 0.57 -0.75 4.34 4.46 3ij4A1 TYR 123 H -0.14 0.21 -1.00 -0.55 8.29 6.81 3ij4A1 TYR 123 HA -0.01 0.08 0.11 -0.75 4.56 3.99 3ij4A1 TYR 123 HB2 0.01 0.04 -0.39 -0.04 3.06 2.67 3ij4A1 TYR 123 HB3 0.02 0.02 0.13 -0.04 2.98 3.11 3ij4A1 TYR 123 HD2 -0.35 -0.01 -0.03 -0.04 7.15 6.72 3ij4A1 TYR 123 HE2 -0.77 0.06 0.02 -0.04 6.85 6.12 3ij4A1 GLU 124 H 0.10 -0.11 -0.59 -0.55 8.60 7.45 3ij4A1 GLU 124 HA 0.16 0.28 0.85 -0.75 4.29 4.82 3ij4A1 GLU 124 HB2 0.07 -0.00 0.07 -0.04 2.09 2.18 3ij4A1 GLU 124 HB3 0.10 0.08 -0.08 -0.04 1.99 2.06 3ij4A1 GLU 124 HG2 0.05 -0.23 -0.25 -0.04 2.34 1.87 3ij4A1 GLU 124 HG3 0.04 0.23 -0.27 -0.04 2.34 2.29 3ij4A1 ILE 125 H 0.07 0.12 0.07 -0.55 8.25 7.97 3ij4A1 ILE 125 HA 0.15 0.33 0.57 -0.75 4.18 4.48 3ij4A1 ILE 125 HB 0.03 -0.08 0.10 -0.04 1.89 1.90 3ij4A1 ILE 125 HG12 0.17 -0.08 -0.04 -0.04 1.49 1.50 3ij4A1 ILE 125 HG13 0.43 0.21 0.05 -0.04 1.21 1.86 3ij4A1 ILE 125 HG23 -0.20 0.00 -0.21 -0.04 0.93 0.48 3ij4A1 ILE 125 HD13 0.16 -0.02 -0.11 -0.04 0.88 0.87 3ij4A1 PRO 126 HA 0.01 -0.09 0.28 -0.51 4.44 4.13 3ij4A1 PRO 126 HB2 -0.04 -0.02 -0.03 -0.04 2.28 2.15 3ij4A1 PRO 126 HB3 0.03 -0.02 0.00 -0.04 2.02 1.99 3ij4A1 PRO 126 HG2 0.25 0.19 -0.16 -0.04 2.03 2.27 3ij4A1 PRO 126 HG3 0.11 -0.04 -0.31 -0.04 2.03 1.76 3ij4A1 PRO 126 HD2 0.18 0.11 0.10 -0.04 3.68 4.03 3ij4A1 PRO 126 HD3 0.19 0.31 0.05 -0.04 3.65 4.16 3ij4A1 ASP 127 H -0.02 0.04 0.12 -0.55 8.40 8.00 3ij4A1 ASP 127 HA -0.05 0.11 0.25 -0.75 4.63 4.18 3ij4A1 ASP 127 HB2 -0.02 -0.05 0.13 -0.04 2.71 2.74 3ij4A1 ASP 127 HB3 -0.03 -0.03 0.07 -0.04 2.70 2.67 3ij4A1 THR 128 H -0.07 -0.06 -0.41 -0.55 8.28 7.19 3ij4A1 THR 128 HA -0.07 0.02 0.31 -0.75 4.39 3.90 3ij4A1 THR 128 HB -0.04 -0.06 0.06 -0.04 4.32 4.23 3ij4A1 THR 128 HG23 -0.05 -0.03 0.05 -0.04 1.22 1.15 3ij4A1 GLN 129 H -0.32 0.06 -0.10 -0.55 8.47 7.56 3ij4A1 GLN 129 HA -0.16 -0.03 0.30 -0.75 4.36 3.72 3ij4A1 GLN 129 HB2 -0.80 -0.06 0.15 -0.04 2.15 1.40 3ij4A1 GLN 129 HB3 -0.27 0.01 0.06 -0.04 2.02 1.78 3ij4A1 GLN 129 HG2 -1.17 0.03 -0.02 -0.04 2.40 1.20 3ij4A1 GLN 129 HG3 -0.46 0.31 -0.16 -0.04 2.39 2.04 3ij4A1 GLN 129 HE21 -0.39 -0.00 -0.07 -0.04 6.97 6.46 3ij4A1 GLN 129 HE22 -0.39 0.13 -0.23 -0.04 7.69 7.16 3ij4A1 THR 130 H -0.67 0.23 0.03 -0.55 8.28 7.32 3ij4A1 THR 130 HA -0.09 0.10 0.70 -0.75 4.39 4.35 3ij4A1 THR 130 HB 0.06 -0.05 0.02 -0.04 4.32 4.31 3ij4A1 THR 130 HG23 0.02 0.01 -0.09 -0.04 1.22 1.11 3ij4A1 ALA 131 H -0.08 0.14 0.04 -0.55 8.40 7.96 3ij4A1 ALA 131 HA -0.03 0.01 0.28 -0.75 4.34 3.84 3ij4A1 ALA 131 HB3 0.03 -0.03 0.11 -0.04 1.41 1.48 3ij4A1 ASP 132 H 0.12 0.08 0.18 -0.55 8.40 8.24 3ij4A1 ASP 132 HA 0.04 0.05 0.46 -0.75 4.63 4.42 3ij4A1 ASP 132 HB2 0.10 0.21 0.16 -0.04 2.71 3.13 3ij4A1 ASP 132 HB3 0.11 -0.03 0.21 -0.04 2.70 2.95 3ij4A1 GLU 133 H 0.03 0.20 0.14 -0.55 8.60 8.42 3ij4A1 GLU 133 HA 0.02 0.12 0.27 -0.75 4.29 3.95 3ij4A1 LYS 134 H 0.05 -0.00 -0.22 -0.55 8.42 7.69 3ij4A1 LYS 134 HA 0.05 0.21 0.68 -0.75 4.32 4.51 3ij4A1 GLN 135 H 0.08 -0.00 -0.06 -0.55 8.47 7.94 3ij4A1 GLN 135 HA 0.19 0.18 0.66 -0.75 4.36 4.63 3ij4A1 GLN 135 HB2 0.11 -0.09 0.18 -0.04 2.15 2.31 3ij4A1 GLN 135 HB3 0.08 0.09 0.03 -0.04 2.02 2.17 3ij4A1 GLN 135 HG2 -0.04 0.08 0.03 -0.04 2.40 2.43 3ij4A1 GLN 135 HG3 0.03 -0.11 -0.00 -0.04 2.39 2.26 3ij4A1 GLN 135 HE21 -0.19 0.10 0.00 -0.04 6.97 6.84 3ij4A1 GLN 135 HE22 -0.16 0.01 0.00 -0.04 7.69 7.50 3ij4A1 LEU 136 H 0.12 0.61 0.15 -0.55 8.37 8.71 3ij4A1 LEU 136 HA 0.22 0.06 0.40 -0.75 4.35 4.28 3ij4A1 LEU 136 HB2 0.06 -0.06 0.14 -0.04 1.64 1.73 3ij4A1 LEU 136 HB3 0.04 0.04 -0.09 -0.04 1.64 1.59 3ij4A1 LEU 136 HG 0.01 -0.03 -0.05 -0.04 1.64 1.53 3ij4A1 LEU 136 HD13 -0.11 0.04 0.02 -0.04 0.93 0.84 3ij4A1 LEU 136 HD23 -0.06 0.02 -0.15 -0.04 0.89 0.66 3ij4A1 GLU 137 H 0.08 0.14 -0.55 -0.55 8.60 7.73 3ij4A1 GLU 137 HA 0.04 0.08 0.49 -0.75 4.29 4.14 3ij4A1 ILE 138 H 0.12 0.22 -0.17 -0.55 8.25 7.87 3ij4A1 ILE 138 HA 0.05 0.04 0.41 -0.75 4.18 3.92 3ij4A1 ILE 138 HB 0.26 0.08 0.21 -0.04 1.89 2.40 3ij4A1 ILE 138 HG12 0.12 0.14 0.21 -0.04 1.49 1.91 3ij4A1 ILE 138 HG13 0.16 -0.02 0.09 -0.04 1.21 1.40 3ij4A1 ILE 138 HG23 -0.04 -0.00 -0.05 -0.04 0.93 0.80 3ij4A1 ILE 138 HD13 0.04 -0.01 0.01 -0.04 0.88 0.88 3ij4A1 LEU 139 H 0.22 0.58 0.04 -0.55 8.37 8.66 3ij4A1 LEU 139 HA 0.10 0.08 0.32 -0.75 4.35 4.10 3ij4A1 LEU 139 HB2 0.34 0.01 0.06 -0.04 1.64 2.01 3ij4A1 LEU 139 HB3 0.29 0.03 -0.08 -0.04 1.64 1.84 3ij4A1 LEU 139 HG 0.49 -0.02 0.00 -0.04 1.64 2.07 3ij4A1 LEU 139 HD13 0.10 -0.01 -0.04 -0.04 0.93 0.95 3ij4A1 LEU 139 HD23 0.16 0.01 -0.04 -0.04 0.89 0.99 3ij4A1 GLN 140 H 0.09 0.41 -0.26 -0.55 8.47 8.17 3ij4A1 GLN 140 HA 0.01 0.05 0.46 -0.75 4.36 4.12 3ij4A1 GLN 140 HB2 0.05 0.19 0.15 -0.04 2.15 2.50 3ij4A1 GLN 140 HB3 0.02 0.04 -0.01 -0.04 2.02 2.03 3ij4A1 GLN 140 HG2 -0.01 -0.03 0.01 -0.04 2.40 2.33 3ij4A1 GLN 140 HG3 0.01 -0.04 0.06 -0.04 2.39 2.37 3ij4A1 GLN 140 HE21 -0.02 0.01 -0.03 -0.04 6.97 6.89 3ij4A1 GLN 140 HE22 -0.00 -0.04 -0.00 -0.04 7.69 7.61 3ij4A1 ASP 141 H 0.01 0.31 -0.38 -0.55 8.40 7.80 3ij4A1 ASP 141 HA -0.04 0.04 0.59 -0.75 4.63 4.46 3ij4A1 ASP 141 HB2 -0.01 0.06 0.15 -0.04 2.71 2.88 3ij4A1 ASP 141 HB3 -0.02 0.23 0.20 -0.04 2.70 3.07 3ij4A1 LYS 142 H -0.06 0.36 -0.12 -0.55 8.42 8.05 3ij4A1 LYS 142 HA -0.16 0.15 0.72 -0.75 4.32 4.29 3ij4A1 LYS 142 HB2 -0.12 -0.07 0.05 -0.04 1.87 1.69 3ij4A1 LYS 142 HB3 -0.09 -0.06 0.05 -0.04 1.79 1.65 3ij4A1 LYS 142 HG2 -0.06 0.16 0.08 -0.04 1.46 1.60 3ij4A1 LYS 142 HG3 -0.05 0.09 0.02 -0.04 1.46 1.48 3ij4A1 LYS 142 HD2 -0.10 -0.07 -0.04 -0.04 1.69 1.43 3ij4A1 LYS 142 HD3 -0.15 -0.02 -0.08 -0.04 1.68 1.39 3ij4A1 LYS 142 HE2 -0.04 -0.03 -0.12 -0.04 2.99 2.76 3ij4A1 LYS 142 HE3 -0.07 -0.10 -0.27 -0.04 2.99 2.50 3ij4A1 ALA 143 H -0.16 0.12 -0.48 -0.55 8.40 7.33 3ij4A1 ALA 143 HA -0.67 0.12 0.68 -0.75 4.34 3.72 3ij4A1 ALA 143 HB3 -0.07 -0.01 0.06 -0.04 1.41 1.36 3ij4A1 ASN 144 H -0.29 0.21 -0.48 -0.55 8.53 7.42 3ij4A1 ASN 144 HA -0.18 -0.06 0.64 -0.75 4.76 4.41 3ij4A1 ASN 144 HB2 -0.09 0.01 0.16 -0.04 2.88 2.92 3ij4A1 ASN 144 HB3 -0.13 0.32 0.23 -0.04 2.79 3.16 3ij4A1 ASN 144 HD21 -0.01 -0.00 0.03 -0.04 7.03 7.00 3ij4A1 ASN 144 HD22 -0.04 0.06 0.09 -0.04 7.74 7.80 3ij4A1 PHE 145 H -0.03 0.16 0.18 -0.55 8.34 8.10 3ij4A1 PHE 145 HA 0.01 0.18 0.63 -0.75 4.62 4.69 3ij4A1 PHE 145 HB2 0.06 -0.00 0.05 -0.04 3.15 3.21 3ij4A1 PHE 145 HB3 0.12 -0.04 0.08 -0.04 3.06 3.18 3ij4A1 PHE 145 HD2 -0.27 -0.04 -0.04 -0.04 7.28 6.90 3ij4A1 PHE 145 HE2 -0.13 0.12 0.01 -0.04 7.38 7.34 3ij4A1 PHE 145 HZ 0.01 -0.06 -0.20 -0.04 7.32 7.02 3ij4A1 ARG 146 H 0.08 0.05 -0.04 -0.55 8.46 7.99 3ij4A1 ARG 146 HA 0.08 0.04 0.63 -0.75 4.34 4.33 3ij4A1 ASN 147 H 0.05 0.14 0.14 -0.55 8.53 8.32 3ij4A1 ASN 147 HA 0.03 -0.04 0.30 -0.75 4.76 4.29 3ij4A1 ASN 147 HB2 0.05 0.36 0.44 -0.04 2.88 3.69 3ij4A1 ASN 147 HB3 0.04 -0.07 0.12 -0.04 2.79 2.85 3ij4A1 ASN 147 HD21 0.01 -0.06 -0.02 -0.04 7.03 6.91 3ij4A1 ASN 147 HD22 0.02 0.02 0.02 -0.04 7.74 7.76 3ij4A1 PHE 148 H 0.20 0.54 -0.18 -0.55 8.34 8.35 3ij4A1 PHE 148 HA -0.02 0.07 0.63 -0.75 4.62 4.55 3ij4A1 PHE 148 HB2 0.06 0.05 -0.10 -0.04 3.15 3.13 3ij4A1 PHE 148 HB3 0.13 0.11 0.11 -0.04 3.06 3.37 3ij4A1 PHE 148 HD2 -0.13 0.01 -0.12 -0.04 7.28 6.99 3ij4A1 PHE 148 HE2 -0.80 -0.08 -0.11 -0.04 7.38 6.36 3ij4A1 PHE 148 HZ -0.15 -0.13 -0.02 -0.04 7.32 6.97 3ij4A1 LYS 149 H -0.60 0.19 0.14 -0.55 8.42 7.59 3ij4A1 LYS 149 HA -0.52 0.21 0.84 -0.75 4.32 4.10 3ij4A1 PRO 150 HA -0.50 -0.04 0.44 -0.51 4.44 3.83 3ij4A1 PRO 150 HB2 -0.13 0.02 -0.06 -0.04 2.28 2.07 3ij4A1 PRO 150 HB3 -0.48 0.02 0.07 -0.04 2.02 1.59 3ij4A1 PRO 150 HG2 -0.24 0.01 0.08 -0.04 2.03 1.84 3ij4A1 PRO 150 HG3 -0.32 0.05 0.06 -0.04 2.03 1.78 3ij4A1 PRO 150 HD2 -0.45 0.12 0.24 -0.04 3.68 3.56 3ij4A1 PRO 150 HD3 -0.79 0.17 0.03 -0.04 3.65 3.02 3ij4A1 LYS 151 H 0.14 0.08 0.21 -0.55 8.42 8.29 3ij4A1 LYS 151 HA -0.02 0.19 0.85 -0.75 4.32 4.60 3ij4A1 LYS 151 HB2 0.09 -0.10 0.12 -0.04 1.87 1.94 3ij4A1 LYS 151 HB3 0.04 0.06 0.10 -0.04 1.79 1.95 3ij4A1 LYS 151 HG2 -0.03 -0.01 0.07 -0.04 1.46 1.45 3ij4A1 LYS 151 HG3 -0.12 0.17 -0.14 -0.04 1.46 1.34 3ij4A1 LYS 151 HD2 0.03 -0.04 0.04 -0.04 1.69 1.68 3ij4A1 LYS 151 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.64 3ij4A1 LYS 151 HE2 0.13 -0.09 0.03 -0.04 2.99 3.02 3ij4A1 LYS 151 HE3 0.08 -0.05 0.03 -0.04 2.99 3.00 3ij4A1 PRO 152 HA 0.07 0.04 0.43 -0.51 4.44 4.47 3ij4A1 PRO 152 HB2 0.01 0.00 -0.04 -0.04 2.28 2.21 3ij4A1 PRO 152 HB3 0.02 0.04 0.11 -0.04 2.02 2.15 3ij4A1 PRO 152 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 3ij4A1 PRO 152 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 3ij4A1 PRO 152 HD2 0.01 0.09 0.24 -0.04 3.68 3.98 3ij4A1 PRO 152 HD3 0.01 0.15 0.17 -0.04 3.65 3.95 3ij4A1 PHE 153 H 0.03 0.22 0.19 -0.55 8.34 8.22 3ij4A1 PHE 153 HA -0.18 0.08 0.77 -0.75 4.62 4.54 3ij4A1 PHE 153 HB2 -0.88 0.19 -0.24 -0.04 3.15 2.18 3ij4A1 PHE 153 HB3 -0.80 -0.03 0.05 -0.04 3.06 2.23 3ij4A1 PHE 153 HD2 -0.22 0.00 -0.18 -0.04 7.28 6.84 3ij4A1 PHE 153 HE2 -0.38 -0.04 -0.09 -0.04 7.38 6.83 3ij4A1 PHE 153 HZ -0.92 0.02 -0.05 -0.04 7.32 6.33 3ij4A1 ASN 154 H -0.63 0.23 0.17 -0.55 8.53 7.75 3ij4A1 ASN 154 HA -0.09 0.20 0.39 -0.75 4.76 4.51 3ij4A1 ASN 154 HB2 -0.03 0.03 0.16 -0.04 2.88 3.00 3ij4A1 ASN 154 HB3 -0.06 0.13 -0.01 -0.04 2.79 2.81 3ij4A1 ASN 154 HD21 -0.19 0.05 -0.01 -0.04 7.03 6.84 3ij4A1 ASN 154 HD22 -0.07 0.10 0.02 -0.04 7.74 7.74 3ij4A1 MET 155 H 0.01 0.33 0.12 -0.55 8.47 8.38 3ij4A1 MET 155 HA 0.01 0.08 0.33 -0.75 4.52 4.19 3ij4A1 MET 155 HB2 0.21 0.05 0.13 -0.04 2.15 2.50 3ij4A1 MET 155 HB3 0.21 0.02 0.02 -0.04 2.03 2.24 3ij4A1 MET 155 HG2 0.25 -0.02 0.06 -0.04 2.63 2.87 3ij4A1 MET 155 HG3 0.07 0.07 -0.03 -0.04 2.56 2.63 3ij4A1 MET 155 HE3 -0.29 0.01 -0.04 -0.04 2.10 1.74 3ij4A1 LEU 156 H -0.25 0.12 -0.12 -0.55 8.37 7.57 3ij4A1 LEU 156 HA -0.15 0.11 0.40 -0.75 4.35 3.95 3ij4A1 LEU 156 HB2 -0.96 0.05 0.09 -0.04 1.64 0.79 3ij4A1 LEU 156 HB3 -0.57 -0.05 0.06 -0.04 1.64 1.04 3ij4A1 LEU 156 HG -0.43 -0.01 -0.22 -0.04 1.64 0.94 3ij4A1 LEU 156 HD13 -1.02 0.03 0.01 -0.04 0.93 -0.10 3ij4A1 LEU 156 HD23 -0.45 0.02 -0.03 -0.04 0.89 0.40 3ij4A1 GLU 157 H -0.20 0.10 -0.20 -0.55 8.60 7.76 3ij4A1 GLU 157 HA -0.04 0.13 0.51 -0.75 4.29 4.13 3ij4A1 GLU 157 HB2 -0.12 -0.01 0.07 -0.04 2.09 1.99 3ij4A1 GLU 157 HB3 -0.19 0.04 0.10 -0.04 1.99 1.90 3ij4A1 GLU 157 HG2 -0.02 0.02 0.05 -0.04 2.34 2.35 3ij4A1 GLU 157 HG3 -0.06 0.02 0.00 -0.04 2.34 2.26 3ij4A1 PHE 158 H -0.09 0.30 -0.14 -0.55 8.34 7.87 3ij4A1 PHE 158 HA -0.08 0.04 0.47 -0.75 4.62 4.29 3ij4A1 PHE 158 HB2 -0.52 -0.00 0.08 -0.04 3.15 2.67 3ij4A1 PHE 158 HB3 -0.22 0.06 0.17 -0.04 3.06 3.02 3ij4A1 PHE 158 HD2 -0.11 -0.03 0.03 -0.04 7.28 7.12 3ij4A1 PHE 158 HE2 -0.54 0.02 -0.08 -0.04 7.38 6.73 3ij4A1 PHE 158 HZ -0.65 0.04 -0.14 -0.04 7.32 6.53 3ij4A1 TYR 159 H 0.15 0.75 0.01 -0.55 8.29 8.65 3ij4A1 TYR 159 HA -0.01 0.07 0.51 -0.75 4.56 4.37 3ij4A1 TYR 159 HB2 0.15 0.07 0.17 -0.04 3.06 3.41 3ij4A1 TYR 159 HB3 0.30 -0.03 -0.07 -0.04 2.98 3.13 3ij4A1 TYR 159 HD2 -0.12 -0.01 -0.02 -0.04 7.15 6.96 3ij4A1 TYR 159 HE2 -0.24 0.04 -0.07 -0.04 6.85 6.55 3ij4A1 ASP 160 H 0.24 0.44 -0.24 -0.55 8.40 8.30 3ij4A1 ASP 160 HA 0.23 0.01 0.31 -0.75 4.63 4.43 3ij4A1 ASP 160 HB2 0.25 0.07 0.15 -0.04 2.71 3.13 3ij4A1 ASP 160 HB3 0.10 0.01 0.16 -0.04 2.70 2.93 3ij4A1 ARG 161 H 0.11 0.32 -0.25 -0.55 8.46 8.08 3ij4A1 ARG 161 HA 0.06 0.10 0.65 -0.75 4.34 4.40 3ij4A1 ARG 161 HB2 0.06 -0.06 0.07 -0.04 1.90 1.93 3ij4A1 ARG 161 HB3 0.11 0.00 0.18 -0.04 1.80 2.06 3ij4A1 ARG 161 HG2 0.08 0.05 -0.19 -0.04 1.67 1.57 3ij4A1 ARG 161 HG3 0.05 -0.03 0.03 -0.04 1.67 1.68 3ij4A1 ARG 161 HD2 0.06 -0.00 0.00 -0.04 3.22 3.24 3ij4A1 ARG 161 HD3 0.04 -0.04 0.00 -0.04 3.22 3.18 3ij4A1 ALA 162 H 0.09 0.48 0.16 -0.55 8.40 8.58 3ij4A1 ALA 162 HA 0.05 0.04 0.58 -0.75 4.34 4.26 3ij4A1 ALA 162 HB3 0.05 -0.01 0.04 -0.04 1.41 1.46 3ij4A1 GLY 163 H 0.03 0.32 -0.16 -0.55 8.43 8.06 3ij4A1 GLY 163 HA2 -0.07 0.19 0.58 -0.51 4.01 4.20 3ij4A1 GLY 163 HA3 -0.02 0.08 0.42 -0.51 4.01 3.98 3ij4A1 HIS 164 H 0.12 0.15 0.19 -0.55 8.41 8.33 3ij4A1 HIS 164 HA 0.02 0.01 0.41 -0.75 4.63 4.32 3ij4A1 HIS 164 HB2 -0.01 0.02 0.14 -0.04 3.26 3.38 3ij4A1 HIS 164 HB3 0.03 -0.04 -0.05 -0.04 3.20 3.09 3ij4A1 HIS 164 HD2 -0.12 0.18 -0.17 -0.04 6.97 6.81 3ij4A1 HIS 164 HE1 0.15 0.06 0.01 -0.04 7.75 7.92 3ij4A1 ASP 165 H 0.07 0.12 0.15 -0.55 8.40 8.19 3ij4A1 ASP 165 HA 0.12 0.23 0.84 -0.75 4.63 5.07 3ij4A1 ASP 165 HB2 0.03 0.23 0.06 -0.04 2.71 2.99 3ij4A1 ASP 165 HB3 0.01 -0.10 0.14 -0.04 2.70 2.71 3ij4A1 ILE 166 H -0.40 0.30 0.13 -0.55 8.25 7.72 3ij4A1 ILE 166 HA -0.43 0.06 0.42 -0.75 4.18 3.47 3ij4A1 ILE 166 HB -2.00 0.08 0.06 -0.04 1.89 -0.01 3ij4A1 ILE 166 HG12 -0.58 0.06 -0.03 -0.04 1.49 0.89 3ij4A1 ILE 166 HG13 -0.50 -0.06 -0.03 -0.04 1.21 0.58 3ij4A1 ILE 166 HG23 -0.26 0.04 0.01 -0.04 0.93 0.68 3ij4A1 ILE 166 HD13 -0.77 0.00 -0.09 -0.04 0.88 -0.01 3ij4A1 ARG 167 H -0.12 0.10 -0.25 -0.55 8.46 7.64 3ij4A1 ARG 167 HA -0.09 0.09 0.31 -0.75 4.34 3.89 3ij4A1 ARG 167 HB2 -0.03 0.02 0.01 -0.04 1.90 1.86 3ij4A1 ARG 167 HB3 -0.03 0.05 0.07 -0.04 1.80 1.85 3ij4A1 ARG 167 HG2 -0.05 -0.03 0.01 -0.04 1.67 1.56 3ij4A1 ARG 167 HG3 -0.03 -0.01 0.04 -0.04 1.67 1.63 3ij4A1 ARG 167 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 3ij4A1 ARG 167 HD3 0.01 0.02 0.00 -0.04 3.22 3.21 3ij4A1 GLU 168 H -0.05 0.18 -0.32 -0.55 8.60 7.87 3ij4A1 GLU 168 HA -0.02 0.27 0.90 -0.75 4.29 4.68 3ij4A1 GLU 168 HB2 0.02 0.00 0.11 -0.04 2.09 2.17 3ij4A1 GLU 168 HB3 0.00 -0.01 -0.02 -0.04 1.99 1.93 3ij4A1 GLU 168 HG2 0.00 -0.10 0.04 -0.04 2.34 2.24 3ij4A1 GLU 168 HG3 0.04 0.06 -0.05 -0.04 2.34 2.35 3ij4A1 MET 169 H -0.06 0.20 -0.07 -0.55 8.47 8.00 3ij4A1 MET 169 HA -0.01 0.21 0.87 -0.75 4.52 4.83 3ij4A1 MET 169 HB2 -0.06 -0.04 0.05 -0.04 2.15 2.06 3ij4A1 MET 169 HB3 -0.01 -0.09 -0.09 -0.04 2.03 1.79 3ij4A1 MET 169 HG2 0.07 0.28 0.05 -0.04 2.63 2.99 3ij4A1 MET 169 HG3 0.09 0.00 -0.09 -0.04 2.56 2.52 3ij4A1 MET 169 HE3 0.07 -0.02 -0.37 -0.04 2.10 1.74 3ij4A1 LEU 170 H -0.14 0.66 0.08 -0.55 8.37 8.43 3ij4A1 LEU 170 HA -0.16 0.08 0.54 -0.75 4.35 4.06 3ij4A1 LEU 170 HB2 -0.32 -0.05 0.07 -0.04 1.64 1.30 3ij4A1 LEU 170 HB3 -0.18 0.05 0.13 -0.04 1.64 1.59 3ij4A1 LEU 170 HG -0.12 -0.05 -0.34 -0.04 1.64 1.10 3ij4A1 LEU 170 HD13 -0.30 -0.00 -0.12 -0.04 0.93 0.46 3ij4A1 LEU 170 HD23 -0.18 -0.01 -0.29 -0.04 0.89 0.37 3ij4A1 LEU 171 H -0.12 0.52 0.41 -0.55 8.37 8.63 3ij4A1 LEU 171 HA -0.03 0.15 0.57 -0.75 4.35 4.29 3ij4A1 LEU 171 HB2 -0.23 -0.03 -0.06 -0.04 1.64 1.28 3ij4A1 LEU 171 HB3 -0.53 -0.04 0.03 -0.04 1.64 1.06 3ij4A1 LEU 171 HG -0.21 0.13 -0.02 -0.04 1.64 1.50 3ij4A1 LEU 171 HD13 -0.56 -0.04 -0.18 -0.04 0.93 0.11 3ij4A1 LEU 171 HD23 -0.29 0.01 -0.10 -0.04 0.89 0.47 3ij4A1 SER 172 H -0.04 0.27 0.02 -0.55 8.46 8.16 3ij4A1 SER 172 HA 0.07 0.12 0.61 -0.75 4.49 4.54 3ij4A1 SER 172 HB2 0.13 0.09 -0.36 -0.04 3.95 3.77 3ij4A1 SER 172 HB3 0.08 -0.18 0.03 -0.04 3.93 3.82 3ij4A1 CYS 173 H -0.07 0.30 0.17 -0.55 8.50 8.34 3ij4A1 CYS 173 HA 0.03 0.24 0.87 -0.75 4.58 4.97 3ij4A1 CYS 173 HB2 0.02 -0.01 -0.17 -0.04 2.97 2.77 3ij4A1 CYS 173 HB3 -0.02 0.28 0.04 -0.04 2.97 3.22 3ij4A1 PHE 174 H 0.13 0.81 0.36 -0.55 8.34 9.09 3ij4A1 PHE 174 HA 0.05 0.20 0.84 -0.75 4.62 4.95 3ij4A1 PHE 174 HB2 -0.00 -0.02 0.05 -0.04 3.15 3.13 3ij4A1 PHE 174 HB3 -0.01 -0.06 -0.11 -0.04 3.06 2.84 3ij4A1 PHE 174 HD2 0.01 -0.04 -0.41 -0.04 7.28 6.80 3ij4A1 PHE 174 HE2 0.03 0.02 -0.04 -0.04 7.38 7.35 3ij4A1 PHE 174 HZ 0.02 -0.02 -0.00 -0.04 7.32 7.29 3ij4A1 PHE 175 H 0.20 0.84 0.21 -0.55 8.34 9.04 3ij4A1 PHE 175 HA -0.03 0.30 0.86 -0.75 4.62 5.00 3ij4A1 PHE 175 HB2 -0.08 -0.04 -0.03 -0.04 3.15 2.96 3ij4A1 PHE 175 HB3 0.08 -0.01 0.09 -0.04 3.06 3.19 3ij4A1 PHE 175 HD2 -0.14 -0.05 -0.18 -0.04 7.28 6.88 3ij4A1 PHE 175 HE2 -0.94 -0.02 -0.07 -0.04 7.38 6.31 3ij4A1 PHE 175 HZ -0.25 0.07 -0.19 -0.04 7.32 6.90 3ij4A1 ARG 176 H -0.38 0.54 0.15 -0.55 8.46 8.21 3ij4A1 ARG 176 HA -0.25 0.33 0.46 -0.75 4.34 4.12 3ij4A1 ARG 176 HB2 -0.39 0.06 -0.12 -0.04 1.90 1.41 3ij4A1 ARG 176 HB3 -0.22 -0.05 0.23 -0.04 1.80 1.73 3ij4A1 ARG 176 HG2 -0.55 -0.03 -0.04 -0.04 1.67 1.01 3ij4A1 ARG 176 HG3 -2.07 -0.03 -0.20 -0.04 1.67 -0.67 3ij4A1 ARG 176 HD2 -0.28 0.16 0.11 -0.04 3.22 3.17 3ij4A1 ARG 176 HD3 -0.18 -0.02 0.05 -0.04 3.22 3.03 3ij4A1 GLY 177 H 0.03 0.09 -0.21 -0.55 8.43 7.79 3ij4A1 GLY 177 HA2 0.06 -0.04 0.30 -0.51 4.01 3.82 3ij4A1 GLY 177 HA3 0.04 0.12 0.58 -0.51 4.01 4.24 3ij4A1 GLU 178 H 0.10 0.46 -0.56 -0.55 8.60 8.06 3ij4A1 GLU 178 HA 0.10 0.04 0.62 -0.75 4.29 4.29 3ij4A1 GLU 178 HB2 0.15 0.01 0.04 -0.04 2.09 2.25 3ij4A1 GLU 178 HB3 0.08 -0.02 0.04 -0.04 1.99 2.05 3ij4A1 GLU 178 HG2 0.09 0.18 0.06 -0.04 2.34 2.63 3ij4A1 GLU 178 HG3 0.12 -0.03 0.04 -0.04 2.34 2.42 3ij4A1 GLN 179 H -0.04 0.12 0.21 -0.55 8.47 8.21 3ij4A1 GLN 179 HA -0.73 0.17 0.92 -0.75 4.36 3.96 3ij4A1 GLN 179 HB2 -0.77 0.13 0.18 -0.04 2.15 1.65 3ij4A1 GLN 179 HB3 -0.69 -0.03 0.15 -0.04 2.02 1.41 3ij4A1 GLN 179 HG2 -0.08 -0.03 0.12 -0.04 2.40 2.36 3ij4A1 GLN 179 HG3 -0.12 -0.04 0.08 -0.04 2.39 2.27 3ij4A1 GLN 179 HE21 -0.03 -0.00 -0.02 -0.04 6.97 6.87 3ij4A1 GLN 179 HE22 -0.04 -0.05 -0.03 -0.04 7.69 7.54 3ij4A1 CYS 180 H -0.20 0.30 0.03 -0.55 8.50 8.08 3ij4A1 CYS 180 HA 0.04 0.13 0.80 -0.75 4.58 4.79 3ij4A1 CYS 180 HB2 0.24 0.06 -0.04 -0.04 2.97 3.18 3ij4A1 CYS 180 HB3 0.20 0.02 0.01 -0.04 2.97 3.16 3ij4A1 SER 181 H 0.10 0.07 0.17 -0.55 8.46 8.26 3ij4A1 SER 181 HA 0.02 0.30 0.76 -0.75 4.49 4.81 3ij4A1 SER 181 HB2 0.02 0.08 0.16 -0.04 3.95 4.17 3ij4A1 SER 181 HB3 0.01 0.10 -0.05 -0.04 3.93 3.94 3ij4A1 PRO 182 HA -0.02 0.09 0.41 -0.51 4.44 4.42 3ij4A1 PRO 182 HB2 -0.01 0.03 -0.03 -0.04 2.28 2.24 3ij4A1 PRO 182 HB3 -0.10 -0.03 -0.02 -0.04 2.02 1.82 3ij4A1 PRO 182 HG2 -0.05 0.07 0.06 -0.04 2.03 2.08 3ij4A1 PRO 182 HG3 -0.12 0.14 -0.04 -0.04 2.03 1.98 3ij4A1 PRO 182 HD2 0.00 0.08 0.19 -0.04 3.68 3.92 3ij4A1 PRO 182 HD3 -0.03 0.22 0.16 -0.04 3.65 3.96 3ij4A1 GLU 183 H 0.08 0.05 -0.38 -0.55 8.60 7.80 3ij4A1 GLU 183 HA 0.08 0.12 0.46 -0.75 4.29 4.20 3ij4A1 GLU 183 HB2 0.06 -0.04 0.01 -0.04 2.09 2.07 3ij4A1 GLU 183 HB3 0.05 0.05 0.02 -0.04 1.99 2.07 3ij4A1 GLU 183 HG2 0.04 -0.06 0.03 -0.04 2.34 2.31 3ij4A1 GLU 183 HG3 0.03 0.02 0.02 -0.04 2.34 2.37 3ij4A1 ASP 184 H 0.21 0.37 -0.22 -0.55 8.40 8.21 3ij4A1 ASP 184 HA 0.01 0.09 0.47 -0.75 4.63 4.45 3ij4A1 ASP 184 HB2 0.30 0.14 0.09 -0.04 2.71 3.19 3ij4A1 ASP 184 HB3 0.08 -0.07 0.18 -0.04 2.70 2.86 3ij4A1 PHE 185 H 0.32 0.42 -0.74 -0.55 8.34 7.78 3ij4A1 PHE 185 HA 0.13 0.19 0.88 -0.75 4.62 5.07 3ij4A1 PHE 185 HB2 0.06 0.14 0.07 -0.04 3.15 3.38 3ij4A1 PHE 185 HB3 0.14 -0.05 -0.19 -0.04 3.06 2.92 3ij4A1 PHE 185 HD2 0.18 0.01 -0.30 -0.04 7.28 7.12 3ij4A1 PHE 185 HE2 0.25 -0.00 -0.19 -0.04 7.38 7.39 3ij4A1 PHE 185 HZ -0.07 -0.01 -0.14 -0.04 7.32 7.07 3ij4A1 LYS 186 H 0.09 0.70 0.29 -0.55 8.42 8.95 3ij4A1 LYS 186 HA 0.10 0.14 0.82 -0.75 4.32 4.63 3ij4A1 LYS 186 HB2 0.02 -0.05 0.09 -0.04 1.87 1.89 3ij4A1 LYS 186 HB3 0.03 -0.03 0.13 -0.04 1.79 1.88 3ij4A1 LYS 186 HG2 0.05 0.10 0.00 -0.04 1.46 1.57 3ij4A1 LYS 186 HG3 0.04 -0.01 0.04 -0.04 1.46 1.49 3ij4A1 LYS 186 HD2 0.03 -0.06 -0.03 -0.04 1.69 1.58 3ij4A1 LYS 186 HD3 0.04 -0.01 -0.11 -0.04 1.68 1.56 3ij4A1 LYS 186 HE2 0.05 -0.02 -0.02 -0.04 2.99 2.95 3ij4A1 LYS 186 HE3 0.05 0.13 0.00 -0.04 2.99 3.13 3ij4A1 VAL 187 H 0.07 0.14 0.21 -0.55 8.24 8.11 3ij4A1 VAL 187 HA -0.30 0.24 0.71 -0.75 4.13 4.02 3ij4A1 VAL 187 HB -0.01 -0.00 0.13 -0.04 2.12 2.20 3ij4A1 VAL 187 HG13 0.06 -0.01 0.14 -0.04 0.97 1.12 3ij4A1 VAL 187 HG23 -0.36 0.01 -0.08 -0.04 0.95 0.48 3ij4A1 VAL 188 H -0.39 0.76 0.28 -0.55 8.24 8.35 3ij4A1 VAL 188 HA 0.01 0.13 0.78 -0.75 4.13 4.29 3ij4A1 VAL 188 HB -0.01 0.04 -0.18 -0.04 2.12 1.94 3ij4A1 VAL 188 HG13 -0.08 -0.02 -0.25 -0.04 0.97 0.57 3ij4A1 VAL 188 HG23 0.03 0.02 -0.07 -0.04 0.95 0.89 3ij4A1 PHE 189 H 0.23 0.20 0.13 -0.55 8.34 8.34 3ij4A1 PHE 189 HA -0.18 0.37 0.94 -0.75 4.62 4.99 3ij4A1 PHE 189 HB2 -0.03 0.05 0.07 -0.04 3.15 3.19 3ij4A1 PHE 189 HB3 -0.11 -0.03 -0.11 -0.04 3.06 2.76 3ij4A1 PHE 189 HD2 -0.15 -0.02 -0.14 -0.04 7.28 6.92 3ij4A1 PHE 189 HE2 -0.03 -0.03 -0.14 -0.04 7.38 7.15 3ij4A1 PHE 189 HZ -0.04 0.01 -0.03 -0.04 7.32 7.21 3ij4A1 THR 190 H -0.17 0.43 0.28 -0.55 8.28 8.28 3ij4A1 THR 190 HA -0.09 0.27 0.74 -0.75 4.39 4.55 3ij4A1 THR 190 HB -0.13 -0.16 0.12 -0.04 4.32 4.11 3ij4A1 THR 190 HG23 -0.06 0.06 -0.27 -0.04 1.22 0.91 3ij4A1 ARG 191 H -0.51 0.13 0.08 -0.55 8.46 7.61 3ij4A1 ARG 191 HA -0.59 0.07 0.51 -0.75 4.34 3.58 3ij4A1 ARG 191 HB2 -0.52 -0.04 0.08 -0.04 1.90 1.38 3ij4A1 ARG 191 HB3 -0.39 0.05 -0.03 -0.04 1.80 1.39 3ij4A1 ARG 191 HG2 -0.10 0.09 0.09 -0.04 1.67 1.71 3ij4A1 ARG 191 HG3 0.02 -0.07 0.03 -0.04 1.67 1.60 3ij4A1 ARG 191 HD2 -0.03 -0.03 -0.03 -0.04 3.22 3.09 3ij4A1 ARG 191 HD3 -0.16 0.06 -0.04 -0.04 3.22 3.04 3ij4A1 TYR 192 H -0.17 -0.11 -0.37 -0.55 8.29 7.08 3ij4A1 TYR 192 HA -0.15 0.23 0.60 -0.75 4.56 4.48 3ij4A1 TYR 192 HB2 -0.19 -0.16 -0.11 -0.04 3.06 2.57 3ij4A1 TYR 192 HB3 -0.18 0.17 -0.21 -0.04 2.98 2.72 3ij4A1 TYR 192 HD2 -0.12 -0.02 -0.14 -0.04 7.15 6.83 3ij4A1 TYR 192 HE2 -0.08 0.07 -0.21 -0.04 6.85 6.59 3ij4A1 GLY 193 H -0.25 -0.01 -0.21 -0.55 8.43 7.41 3ij4A1 GLY 193 HA2 -0.93 -0.01 0.20 -0.51 4.01 2.76 3ij4A1 GLY 193 HA3 -0.22 0.26 0.88 -0.51 4.01 4.41 3ij4A1 LYS 194 H -0.19 0.25 0.14 -0.55 8.42 8.08 3ij4A1 LYS 194 HA -1.06 0.03 0.60 -0.75 4.32 3.14 3ij4A1 LYS 194 HB2 -0.22 0.08 0.04 -0.04 1.87 1.72 3ij4A1 LYS 194 HB3 -0.23 0.05 0.17 -0.04 1.79 1.74 3ij4A1 LYS 194 HG2 -0.71 0.01 -0.08 -0.04 1.46 0.64 3ij4A1 LYS 194 HG3 -0.73 -0.09 -0.02 -0.04 1.46 0.58 3ij4A1 LYS 194 HD2 -0.03 0.15 0.07 -0.04 1.69 1.84 3ij4A1 LYS 194 HD3 -0.00 0.13 -0.08 -0.04 1.68 1.69 3ij4A1 LYS 194 HE2 -0.05 -0.09 0.01 -0.04 2.99 2.82 3ij4A1 LYS 194 HE3 -0.01 -0.07 0.04 -0.04 2.99 2.91 3ij4A1 CYS 195 H -0.69 0.58 0.40 -0.55 8.50 8.24 3ij4A1 CYS 195 HA -0.49 0.17 0.94 -0.75 4.58 4.44 3ij4A1 CYS 195 HB2 -0.28 0.12 0.02 -0.04 2.97 2.79 3ij4A1 CYS 195 HB3 -0.26 0.01 0.04 -0.04 2.97 2.71 3ij4A1 TYR 196 H -0.36 0.50 0.35 -0.55 8.29 8.22 3ij4A1 TYR 196 HA -0.10 0.28 0.97 -0.75 4.56 4.96 3ij4A1 TYR 196 HB2 -0.69 -0.01 0.01 -0.04 3.06 2.32 3ij4A1 TYR 196 HB3 0.09 -0.02 -0.15 -0.04 2.98 2.86 3ij4A1 TYR 196 HD2 -0.32 0.04 -0.19 -0.04 7.15 6.64 3ij4A1 TYR 196 HE2 -0.12 0.10 -0.09 -0.04 6.85 6.70 3ij4A1 THR 197 H 0.14 0.70 0.27 -0.55 8.28 8.84 3ij4A1 THR 197 HA 0.13 0.37 1.07 -0.75 4.39 5.21 3ij4A1 THR 197 HB 0.04 -0.05 0.12 -0.04 4.32 4.39 3ij4A1 THR 197 HG23 0.02 -0.00 -0.32 -0.04 1.22 0.88 3ij4A1 PHE 198 H 0.16 0.63 0.26 -0.55 8.34 8.84 3ij4A1 PHE 198 HA -0.63 0.26 0.93 -0.75 4.62 4.42 3ij4A1 PHE 198 HB2 -1.14 -0.01 0.06 -0.04 3.15 2.01 3ij4A1 PHE 198 HB3 -0.17 0.00 0.13 -0.04 3.06 2.98 3ij4A1 PHE 198 HD2 -0.49 0.04 -0.10 -0.04 7.28 6.69 3ij4A1 PHE 198 HE2 -0.33 -0.01 -0.05 -0.04 7.38 6.94 3ij4A1 PHE 198 HZ -0.60 0.00 -0.05 -0.04 7.32 6.64 3ij4A1 ASN 199 H -1.07 0.31 0.25 -0.55 8.53 7.47 3ij4A1 ASN 199 HA -0.57 -0.04 0.36 -0.75 4.76 3.75 3ij4A1 ASN 199 HB2 -1.16 -0.07 -0.04 -0.04 2.88 1.57 3ij4A1 ASN 199 HB3 -0.22 0.27 0.06 -0.04 2.79 2.86 3ij4A1 ASN 199 HD21 0.05 0.01 0.06 -0.04 7.03 7.11 3ij4A1 ASN 199 HD22 0.16 0.44 -0.17 -0.04 7.74 8.13 3ij4A1 ALA 200 H -0.20 0.15 -0.22 -0.55 8.40 7.58 3ij4A1 ALA 200 HA -0.04 0.14 0.45 -0.75 4.34 4.13 3ij4A1 ALA 200 HB3 -0.02 0.01 0.02 -0.04 1.41 1.38 3ij4A1 GLY 201 H -0.14 -0.02 -0.28 -0.55 8.43 7.45 3ij4A1 GLY 201 HA2 -0.08 0.01 0.17 -0.51 4.01 3.60 3ij4A1 GLY 201 HA3 -0.06 0.08 0.19 -0.51 4.01 3.71 3ij4A1 GLN 202 H -0.03 0.05 -0.22 -0.55 8.47 7.72 3ij4A1 GLN 202 HA 0.00 0.15 0.88 -0.75 4.36 4.64 3ij4A1 GLN 202 HB2 0.01 -0.05 -0.02 -0.04 2.15 2.05 3ij4A1 GLN 202 HB3 0.02 -0.02 -0.06 -0.04 2.02 1.92 3ij4A1 GLN 202 HG2 0.03 -0.05 -0.01 -0.04 2.40 2.33 3ij4A1 GLN 202 HG3 0.02 0.25 -0.25 -0.04 2.39 2.37 3ij4A1 GLN 202 HE21 0.06 -0.04 -0.02 -0.04 6.97 6.93 3ij4A1 GLN 202 HE22 0.05 0.22 -0.00 -0.04 7.69 7.91 3ij4A1 ASP 203 H 0.01 0.14 0.08 -0.55 8.40 8.08 3ij4A1 ASP 203 HA 0.01 -0.01 0.39 -0.75 4.63 4.27 3ij4A1 ASP 203 HB2 0.01 -0.02 -0.10 -0.04 2.71 2.56 3ij4A1 ASP 203 HB3 0.01 0.23 0.16 -0.04 2.70 3.06 3ij4A1 GLY 204 H 0.00 0.11 0.02 -0.55 8.43 8.02 3ij4A1 GLY 204 HA2 -0.00 0.01 0.28 -0.51 4.01 3.79 3ij4A1 GLY 204 HA3 -0.00 0.06 0.13 -0.51 4.01 3.69 3ij4A1 LYS 205 H -0.02 0.28 -0.99 -0.55 8.42 7.14 3ij4A1 LYS 205 HA -0.02 0.08 0.24 -0.75 4.32 3.86 3ij4A1 LYS 205 HB2 -0.05 -0.16 -0.13 -0.04 1.87 1.50 3ij4A1 LYS 205 HB3 -0.07 -0.01 -0.10 -0.04 1.79 1.57 3ij4A1 LYS 205 HG2 -0.02 0.39 -0.09 -0.04 1.46 1.70 3ij4A1 LYS 205 HG3 -0.05 -0.13 -0.01 -0.04 1.46 1.23 3ij4A1 LYS 205 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 3ij4A1 LYS 205 HD3 -0.01 0.01 0.05 -0.04 1.68 1.68 3ij4A1 LYS 205 HE2 -0.04 0.01 -0.03 -0.04 2.99 2.89 3ij4A1 LYS 205 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 3ij4A1 PRO 206 HA -0.01 0.01 0.42 -0.51 4.44 4.35 3ij4A1 PRO 206 HB2 -0.00 0.03 0.12 -0.04 2.28 2.39 3ij4A1 PRO 206 HB3 -0.00 0.01 0.12 -0.04 2.02 2.11 3ij4A1 PRO 206 HG2 -0.01 -0.00 0.10 -0.04 2.03 2.07 3ij4A1 PRO 206 HG3 -0.00 0.01 0.09 -0.04 2.03 2.08 3ij4A1 PRO 206 HD2 -0.02 0.01 0.14 -0.04 3.68 3.77 3ij4A1 PRO 206 HD3 -0.01 0.27 0.21 -0.04 3.65 4.07 3ij4A1 ARG 207 H -0.02 0.16 0.24 -0.55 8.46 8.29 3ij4A1 ARG 207 HA -0.07 -0.07 0.18 -0.75 4.34 3.64 3ij4A1 ARG 207 HB2 -0.00 -0.06 0.08 -0.04 1.90 1.87 3ij4A1 ARG 207 HB3 -0.01 0.08 -0.01 -0.04 1.80 1.82 3ij4A1 ARG 207 HG2 -0.04 -0.03 0.04 -0.04 1.67 1.60 3ij4A1 ARG 207 HG3 -0.02 0.09 0.12 -0.04 1.67 1.81 3ij4A1 ARG 207 HD2 0.00 -0.06 0.01 -0.04 3.22 3.13 3ij4A1 ARG 207 HD3 0.00 0.03 -0.00 -0.04 3.22 3.21 3ij4A1 LEU 208 H -0.10 0.06 0.14 -0.55 8.37 7.93 3ij4A1 LEU 208 HA 0.03 0.10 0.51 -0.75 4.35 4.23 3ij4A1 LEU 208 HB2 -0.28 -0.00 0.12 -0.04 1.64 1.43 3ij4A1 LEU 208 HB3 -0.14 0.06 0.02 -0.04 1.64 1.55 3ij4A1 LEU 208 HG -0.23 -0.03 0.03 -0.04 1.64 1.37 3ij4A1 LEU 208 HD13 -0.86 -0.01 0.01 -0.04 0.93 0.02 3ij4A1 LEU 208 HD23 0.01 0.02 -0.00 -0.04 0.89 0.87 3ij4A1 ILE 209 H 0.15 0.12 0.21 -0.55 8.25 8.19 3ij4A1 ILE 209 HA 0.13 0.29 1.00 -0.75 4.18 4.85 3ij4A1 ILE 209 HB 0.05 -0.05 -0.07 -0.04 1.89 1.78 3ij4A1 ILE 209 HG12 0.06 0.03 0.06 -0.04 1.49 1.60 3ij4A1 ILE 209 HG13 0.08 -0.03 -0.06 -0.04 1.21 1.16 3ij4A1 ILE 209 HG23 0.03 0.04 -0.24 -0.04 0.93 0.72 3ij4A1 ILE 209 HD13 0.03 -0.02 -0.05 -0.04 0.88 0.79 3ij4A1 THR 210 H 0.09 0.77 0.29 -0.55 8.28 8.87 3ij4A1 THR 210 HA 0.08 0.16 0.90 -0.75 4.39 4.77 3ij4A1 THR 210 HB 0.04 -0.04 -0.06 -0.04 4.32 4.21 3ij4A1 THR 210 HG23 0.17 0.02 0.01 -0.04 1.22 1.38 3ij4A1 MET 211 H 0.03 0.10 0.18 -0.55 8.47 8.24 3ij4A1 MET 211 HA 0.00 0.07 0.93 -0.75 4.52 4.77 3ij4A1 MET 211 HB2 0.01 0.01 0.01 -0.04 2.15 2.13 3ij4A1 MET 211 HB3 0.01 -0.00 0.10 -0.04 2.03 2.09 3ij4A1 MET 211 HG2 0.00 0.01 0.01 -0.04 2.63 2.62 3ij4A1 MET 211 HG3 0.00 0.05 0.02 -0.04 2.56 2.59 3ij4A1 MET 211 HE3 0.01 0.05 -0.11 -0.04 2.10 2.01 3ij4A1 LYS 212 H 0.04 0.03 0.18 -0.55 8.42 8.11 3ij4A1 LYS 212 HA 0.05 0.30 0.94 -0.75 4.32 4.85 3ij4A1 LYS 212 HB2 0.03 -0.08 0.20 -0.04 1.87 1.97 3ij4A1 LYS 212 HB3 0.02 0.07 0.00 -0.04 1.79 1.84 3ij4A1 LYS 212 HG2 0.01 -0.14 0.03 -0.04 1.46 1.32 3ij4A1 LYS 212 HG3 0.01 0.05 -0.06 -0.04 1.46 1.42 3ij4A1 LYS 212 HD2 0.00 0.01 -0.01 -0.04 1.69 1.66 3ij4A1 LYS 212 HD3 0.01 0.03 -0.03 -0.04 1.68 1.64 3ij4A1 LYS 212 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.90 3ij4A1 LYS 212 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 3ij4A1 GLY 213 H 0.06 0.07 0.14 -0.55 8.43 8.16 3ij4A1 GLY 213 HA2 0.20 0.41 0.52 -0.51 4.01 4.64 3ij4A1 GLY 213 HA3 0.12 -0.15 -0.01 -0.51 4.01 3.46 3ij4A1 GLY 214 H 0.28 0.58 0.20 -0.55 8.43 8.94 3ij4A1 GLY 214 HA2 -0.16 -0.00 0.29 -0.51 4.01 3.63 3ij4A1 GLY 214 HA3 -0.08 0.18 0.85 -0.51 4.01 4.45 3ij4A1 THR 215 H -0.53 0.16 0.07 -0.55 8.28 7.44 3ij4A1 THR 215 HA -0.73 0.11 0.15 -0.75 4.39 3.17 3ij4A1 THR 215 HB -0.14 0.07 -0.08 -0.04 4.32 4.13 3ij4A1 THR 215 HG23 -0.52 0.01 -0.05 -0.04 1.22 0.61 3ij4A1 GLY 216 H -0.14 0.04 -0.33 -0.55 8.43 7.45 3ij4A1 GLY 216 HA2 -0.09 0.07 0.25 -0.51 4.01 3.73 3ij4A1 GLY 216 HA3 -0.08 0.03 0.20 -0.51 4.01 3.65 3ij4A1 ASN 217 H -0.03 0.32 -0.49 -0.55 8.53 7.79 3ij4A1 ASN 217 HA -0.13 0.11 0.57 -0.75 4.76 4.56 3ij4A1 ASN 217 HB2 0.03 -0.01 -0.15 -0.04 2.88 2.71 3ij4A1 ASN 217 HB3 0.10 0.11 0.14 -0.04 2.79 3.10 3ij4A1 ASN 217 HD21 -0.03 -0.01 -0.00 -0.04 7.03 6.96 3ij4A1 ASN 217 HD22 -0.04 -0.01 -0.19 -0.04 7.74 7.46 3ij4A1 GLY 218 H -0.09 0.26 -0.56 -0.55 8.43 7.49 3ij4A1 GLY 218 HA2 -0.15 0.13 0.85 -0.51 4.01 4.33 3ij4A1 GLY 218 HA3 0.24 0.15 0.46 -0.51 4.01 4.35 3ij4A1 LEU 219 H 0.29 0.57 0.36 -0.55 8.37 9.05 3ij4A1 LEU 219 HA 0.11 0.22 0.98 -0.75 4.35 4.91 3ij4A1 LEU 219 HB2 0.15 -0.01 0.04 -0.04 1.64 1.78 3ij4A1 LEU 219 HB3 0.28 -0.03 0.18 -0.04 1.64 2.02 3ij4A1 LEU 219 HG -0.04 -0.03 -0.35 -0.04 1.64 1.19 3ij4A1 LEU 219 HD13 -0.58 0.04 -0.09 -0.04 0.93 0.26 3ij4A1 LEU 219 HD23 -0.10 -0.01 -0.11 -0.04 0.89 0.64 3ij4A1 GLU 220 H 0.07 0.90 0.47 -0.55 8.60 9.50 3ij4A1 GLU 220 HA 0.03 0.39 0.92 -0.75 4.29 4.88 3ij4A1 GLU 220 HB2 0.03 0.00 -0.01 -0.04 2.09 2.07 3ij4A1 GLU 220 HB3 0.07 -0.07 0.10 -0.04 1.99 2.05 3ij4A1 GLU 220 HG2 0.02 -0.04 -0.27 -0.04 2.34 2.01 3ij4A1 GLU 220 HG3 -0.02 0.09 -0.05 -0.04 2.34 2.32 3ij4A1 ILE 221 H -0.02 0.61 0.31 -0.55 8.25 8.60 3ij4A1 ILE 221 HA 0.01 0.27 0.98 -0.75 4.18 4.68 3ij4A1 ILE 221 HB -0.12 0.06 -0.03 -0.04 1.89 1.76 3ij4A1 ILE 221 HG12 -0.06 -0.00 -0.09 -0.04 1.49 1.29 3ij4A1 ILE 221 HG13 -0.13 -0.10 0.06 -0.04 1.21 0.99 3ij4A1 ILE 221 HG23 0.04 -0.01 -0.10 -0.04 0.93 0.81 3ij4A1 ILE 221 HD13 -0.23 0.00 -0.16 -0.04 0.88 0.45 3ij4A1 MET 222 H -0.03 0.53 0.29 -0.55 8.47 8.72 3ij4A1 MET 222 HA -0.08 0.35 1.21 -0.75 4.52 5.25 3ij4A1 MET 222 HB2 0.00 -0.05 0.00 -0.04 2.15 2.06 3ij4A1 MET 222 HB3 -0.02 -0.05 0.08 -0.04 2.03 2.00 3ij4A1 MET 222 HG2 -0.11 0.03 -0.15 -0.04 2.63 2.35 3ij4A1 MET 222 HG3 -0.05 0.01 -0.03 -0.04 2.56 2.45 3ij4A1 MET 222 HE3 0.07 -0.02 -0.10 -0.04 2.10 2.02 3ij4A1 LEU 223 H -0.12 0.69 0.38 -0.55 8.37 8.77 3ij4A1 LEU 223 HA -0.14 0.35 1.17 -0.75 4.35 4.97 3ij4A1 LEU 223 HB2 -0.17 -0.04 -0.04 -0.04 1.64 1.35 3ij4A1 LEU 223 HB3 -0.14 0.04 -0.23 -0.04 1.64 1.27 3ij4A1 LEU 223 HG -0.33 -0.04 -0.35 -0.04 1.64 0.87 3ij4A1 LEU 223 HD13 -0.56 -0.00 -0.23 -0.04 0.93 0.10 3ij4A1 LEU 223 HD23 -0.27 0.02 -0.29 -0.04 0.89 0.31 3ij4A1 ASP 224 H -0.09 0.61 0.29 -0.55 8.40 8.66 3ij4A1 ASP 224 HA -0.05 0.18 0.78 -0.75 4.63 4.78 3ij4A1 ASP 224 HB2 -0.05 -0.01 0.05 -0.04 2.71 2.65 3ij4A1 ASP 224 HB3 -0.02 0.20 0.26 -0.04 2.70 3.10 3ij4A1 ILE 225 H -0.06 0.55 0.17 -0.55 8.25 8.36 3ij4A1 ILE 225 HA -0.02 0.12 0.48 -0.75 4.18 4.01 3ij4A1 ILE 225 HB 0.04 -0.02 0.10 -0.04 1.89 1.97 3ij4A1 ILE 225 HG12 -0.10 0.24 0.17 -0.04 1.49 1.77 3ij4A1 ILE 225 HG13 -0.12 -0.19 -0.02 -0.04 1.21 0.84 3ij4A1 ILE 225 HG23 -0.05 0.01 -0.11 -0.04 0.93 0.73 3ij4A1 ILE 225 HD13 -0.10 0.02 0.04 -0.04 0.88 0.80 3ij4A1 GLN 226 H -0.01 0.02 -0.21 -0.55 8.47 7.73 3ij4A1 GLN 226 HA 0.14 -0.04 0.28 -0.75 4.36 3.98 3ij4A1 GLN 226 HB2 0.38 0.21 -0.10 -0.04 2.15 2.60 3ij4A1 GLN 226 HB3 0.24 -0.09 0.07 -0.04 2.02 2.21 3ij4A1 GLN 226 HG2 0.19 -0.02 -0.07 -0.04 2.40 2.46 3ij4A1 GLN 226 HG3 0.14 0.16 -0.35 -0.04 2.39 2.30 3ij4A1 GLN 226 HE21 0.07 -0.11 -0.14 -0.04 6.97 6.75 3ij4A1 GLN 226 HE22 0.08 0.09 -0.07 -0.04 7.69 7.75 3ij4A1 GLN 227 H -0.24 0.12 0.02 -0.55 8.47 7.83 3ij4A1 GLN 227 HA -0.70 0.16 0.34 -0.75 4.36 3.41 3ij4A1 GLN 227 HB2 -0.33 -0.05 0.05 -0.04 2.15 1.78 3ij4A1 GLN 227 HB3 -0.34 0.04 0.01 -0.04 2.02 1.69 3ij4A1 GLN 227 HG2 -0.78 -0.01 0.02 -0.04 2.40 1.59 3ij4A1 GLN 227 HG3 -0.35 0.08 0.04 -0.04 2.39 2.12 3ij4A1 GLN 227 HE21 -0.16 -0.03 0.05 -0.04 6.97 6.79 3ij4A1 GLN 227 HE22 -0.22 0.40 0.11 -0.04 7.69 7.94 3ij4A1 ASP 228 H 0.03 0.03 -0.31 -0.55 8.40 7.61 3ij4A1 ASP 228 HA 0.05 0.13 0.50 -0.75 4.63 4.56 3ij4A1 ASP 228 HB2 0.13 0.03 0.11 -0.04 2.71 2.94 3ij4A1 ASP 228 HB3 0.18 -0.06 0.05 -0.04 2.70 2.83 3ij4A1 GLU 229 H 0.23 0.47 -0.50 -0.55 8.60 8.25 3ij4A1 GLU 229 HA 0.23 0.10 0.82 -0.75 4.29 4.69 3ij4A1 GLU 229 HB2 0.28 0.31 0.12 -0.04 2.09 2.76 3ij4A1 GLU 229 HB3 0.08 -0.12 0.18 -0.04 1.99 2.09 3ij4A1 GLU 229 HG2 0.15 -0.05 -0.24 -0.04 2.34 2.16 3ij4A1 GLU 229 HG3 0.12 0.04 -0.02 -0.04 2.34 2.43 3ij4A1 TYR 230 H 0.31 0.31 -0.18 -0.55 8.29 8.18 3ij4A1 TYR 230 HA 0.11 0.04 0.54 -0.75 4.56 4.49 3ij4A1 TYR 230 HB2 0.00 0.19 0.20 -0.04 3.06 3.41 3ij4A1 TYR 230 HB3 -0.00 0.10 -0.05 -0.04 2.98 2.99 3ij4A1 TYR 230 HD2 0.06 0.06 -0.06 -0.04 7.15 7.16 3ij4A1 TYR 230 HE2 -0.06 0.24 -0.05 -0.04 6.85 6.94 3ij4A1 LEU 231 H 0.04 0.14 0.23 -0.55 8.37 8.23 3ij4A1 LEU 231 HA -0.05 0.04 0.52 -0.75 4.35 4.11 3ij4A1 LEU 231 HB2 0.03 -0.10 0.19 -0.04 1.64 1.72 3ij4A1 LEU 231 HB3 -0.07 0.15 -0.06 -0.04 1.64 1.62 3ij4A1 LEU 231 HG 0.17 0.15 0.00 -0.04 1.64 1.92 3ij4A1 LEU 231 HD13 0.09 -0.01 -0.03 -0.04 0.93 0.94 3ij4A1 LEU 231 HD23 0.21 -0.01 -0.01 -0.04 0.89 1.03 3ij4A1 PRO 232 HA -0.16 0.01 0.48 -0.51 4.44 4.25 3ij4A1 PRO 232 HB2 -1.33 0.02 -0.02 -0.04 2.28 0.92 3ij4A1 PRO 232 HB3 -0.16 0.01 0.03 -0.04 2.02 1.86 3ij4A1 PRO 232 HG2 -0.48 -0.01 0.05 -0.04 2.03 1.54 3ij4A1 PRO 232 HG3 -0.44 0.00 0.08 -0.04 2.03 1.63 3ij4A1 PRO 232 HD2 -0.40 0.07 0.20 -0.04 3.68 3.50 3ij4A1 PRO 232 HD3 -0.78 0.19 0.23 -0.04 3.65 3.25 3ij4A1 VAL 233 H -0.01 0.12 0.15 -0.55 8.24 7.95 3ij4A1 VAL 233 HA -0.06 0.15 0.86 -0.75 4.13 4.33 3ij4A1 VAL 233 HB 0.17 -0.06 0.17 -0.04 2.12 2.36 3ij4A1 VAL 233 HG13 0.24 -0.01 -0.12 -0.04 0.97 1.04 3ij4A1 VAL 233 HG23 0.07 0.08 0.04 -0.04 0.95 1.09 3ij4A1 TRP 234 H 0.10 0.22 0.12 -0.55 7.97 7.86 3ij4A1 TRP 234 HA 0.05 0.14 0.89 -0.75 4.62 4.95 3ij4A1 TRP 234 HB2 0.04 0.33 0.07 -0.04 3.23 3.62 3ij4A1 TRP 234 HB3 0.03 -0.11 0.08 -0.04 3.23 3.19 3ij4A1 TRP 234 HD1 0.03 0.22 -0.39 -0.04 7.22 7.03 3ij4A1 TRP 234 HE1 -0.01 0.02 -0.10 -0.04 10.20 10.07 3ij4A1 TRP 234 HE3 0.03 0.12 0.08 -0.04 7.59 7.79 3ij4A1 TRP 234 HZ2 0.00 -0.13 -0.07 -0.04 7.44 7.20 3ij4A1 TRP 234 HZ3 0.04 0.14 0.05 -0.04 7.13 7.31 3ij4A1 TRP 234 HH2 0.05 -0.07 -0.05 -0.04 7.19 7.08 3ij4A1 GLY 235 H 0.19 0.12 0.12 -0.55 8.43 8.31 3ij4A1 GLY 235 HA2 0.16 0.12 0.44 -0.51 4.01 4.23 3ij4A1 GLY 235 HA3 0.14 0.04 0.33 -0.51 4.01 4.01 3ij4A1 GLU 236 H 0.11 0.17 0.10 -0.55 8.60 8.44 3ij4A1 GLU 236 HA 0.03 0.22 1.05 -0.75 4.29 4.84 3ij4A1 GLU 236 HB2 0.05 0.03 -0.04 -0.04 2.09 2.09 3ij4A1 GLU 236 HB3 0.16 0.04 -0.01 -0.04 1.99 2.14 3ij4A1 GLU 236 HG2 0.15 -0.10 0.05 -0.04 2.34 2.40 3ij4A1 GLU 236 HG3 0.10 0.01 0.06 -0.04 2.34 2.47 3ij4A1 THR 237 H -0.02 0.29 0.18 -0.55 8.28 8.18 3ij4A1 THR 237 HA 0.02 0.18 0.64 -0.75 4.39 4.49 3ij4A1 THR 237 HB 0.04 -0.08 0.19 -0.04 4.32 4.43 3ij4A1 THR 237 HG23 0.04 0.04 -0.10 -0.04 1.22 1.15 3ij4A1 ASP 238 H 0.04 0.17 0.14 -0.55 8.40 8.20 3ij4A1 ASP 238 HA -0.02 0.16 0.44 -0.75 4.63 4.45 3ij4A1 ASP 238 HB2 0.07 -0.03 0.08 -0.04 2.71 2.78 3ij4A1 ASP 238 HB3 0.02 0.03 0.11 -0.04 2.70 2.83 3ij4A1 GLU 239 H 0.03 -0.08 -0.52 -0.55 8.60 7.48 3ij4A1 GLU 239 HA 0.02 0.25 0.85 -0.75 4.29 4.65 3ij4A1 GLU 239 HB2 0.09 0.06 -0.00 -0.04 2.09 2.20 3ij4A1 GLU 239 HB3 0.17 -0.01 0.01 -0.04 1.99 2.12 3ij4A1 GLU 239 HG2 0.17 -0.05 -0.08 -0.04 2.34 2.34 3ij4A1 GLU 239 HG3 0.14 0.11 -0.08 -0.04 2.34 2.46 3ij4A1 THR 240 H -0.02 0.02 -0.04 -0.55 8.28 7.69 3ij4A1 THR 240 HA -0.03 0.18 0.99 -0.75 4.39 4.78 3ij4A1 THR 240 HB -0.03 0.06 0.09 -0.04 4.32 4.40 3ij4A1 THR 240 HG23 0.00 -0.01 -0.04 -0.04 1.22 1.13 3ij4A1 SER 241 H -0.06 0.26 0.22 -0.55 8.46 8.34 3ij4A1 SER 241 HA -0.33 0.15 0.79 -0.75 4.49 4.35 3ij4A1 SER 241 HB2 -0.03 -0.13 0.08 -0.04 3.95 3.84 3ij4A1 SER 241 HB3 -0.03 0.14 -0.15 -0.04 3.93 3.85 3ij4A1 PHE 242 H -0.20 0.17 0.12 -0.55 8.34 7.87 3ij4A1 PHE 242 HA 0.06 0.19 0.73 -0.75 4.62 4.84 3ij4A1 PHE 242 HB2 0.04 0.00 0.03 -0.04 3.15 3.19 3ij4A1 PHE 242 HB3 0.04 0.00 0.14 -0.04 3.06 3.20 3ij4A1 PHE 242 HD2 0.04 0.04 -0.07 -0.04 7.28 7.25 3ij4A1 PHE 242 HE2 0.04 0.03 -0.12 -0.04 7.38 7.29 3ij4A1 PHE 242 HZ 0.04 -0.02 -0.11 -0.04 7.32 7.19 3ij4A1 GLU 243 H 0.10 0.07 -0.29 -0.55 8.60 7.93 3ij4A1 GLU 243 HA 0.11 0.19 0.85 -0.75 4.29 4.68 3ij4A1 GLU 243 HB2 0.07 -0.02 -0.06 -0.04 2.09 2.04 3ij4A1 GLU 243 HB3 0.07 0.12 -0.12 -0.04 1.99 2.02 3ij4A1 GLU 243 HG2 0.07 0.04 -0.09 -0.04 2.34 2.32 3ij4A1 GLU 243 HG3 0.11 0.06 -0.21 -0.04 2.34 2.26 3ij4A1 ALA 244 H 0.06 0.18 0.18 -0.55 8.40 8.27 3ij4A1 ALA 244 HA 0.24 0.12 0.85 -0.75 4.34 4.80 3ij4A1 ALA 244 HB3 -0.12 0.01 0.11 -0.04 1.41 1.37 3ij4A1 GLY 245 H 0.12 0.19 0.21 -0.55 8.43 8.41 3ij4A1 GLY 245 HA2 -0.01 0.03 0.32 -0.51 4.01 3.84 3ij4A1 GLY 245 HA3 -0.00 0.21 0.82 -0.51 4.01 4.53 3ij4A1 ILE 246 H -0.06 0.47 0.28 -0.55 8.25 8.39 3ij4A1 ILE 246 HA -0.13 0.17 0.92 -0.75 4.18 4.38 3ij4A1 ILE 246 HB -0.02 0.06 -0.05 -0.04 1.89 1.83 3ij4A1 ILE 246 HG12 -0.10 0.00 -0.11 -0.04 1.49 1.24 3ij4A1 ILE 246 HG13 -0.11 -0.08 -0.03 -0.04 1.21 0.95 3ij4A1 ILE 246 HG23 -0.03 -0.03 -0.26 -0.04 0.93 0.58 3ij4A1 ILE 246 HD13 -0.23 -0.00 -0.22 -0.04 0.88 0.39 3ij4A1 LYS 247 H -0.25 0.53 0.23 -0.55 8.42 8.37 3ij4A1 LYS 247 HA -0.19 0.25 0.86 -0.75 4.32 4.48 3ij4A1 LYS 247 HB2 -0.44 -0.00 -0.10 -0.04 1.87 1.28 3ij4A1 LYS 247 HB3 -0.25 -0.12 -0.11 -0.04 1.79 1.27 3ij4A1 LYS 247 HG2 0.09 0.10 -0.20 -0.04 1.46 1.41 3ij4A1 LYS 247 HG3 -0.08 0.02 -0.18 -0.04 1.46 1.18 3ij4A1 LYS 247 HD2 -0.05 -0.04 -0.25 -0.04 1.69 1.31 3ij4A1 LYS 247 HD3 0.06 -0.03 -0.19 -0.04 1.68 1.49 3ij4A1 LYS 247 HE2 0.03 0.04 -0.55 -0.04 2.99 2.47 3ij4A1 LYS 247 HE3 0.05 -0.08 -0.19 -0.04 2.99 2.72 3ij4A1 VAL 248 H -0.47 0.91 0.33 -0.55 8.24 8.46 3ij4A1 VAL 248 HA -0.15 0.32 1.04 -0.75 4.13 4.58 3ij4A1 VAL 248 HB -1.66 -0.02 -0.05 -0.04 2.12 0.34 3ij4A1 VAL 248 HG13 -0.11 -0.01 -0.12 -0.04 0.97 0.70 3ij4A1 VAL 248 HG23 -0.27 0.00 -0.31 -0.04 0.95 0.33 3ij4A1 GLN 249 H -0.05 0.62 0.26 -0.55 8.47 8.76 3ij4A1 GLN 249 HA 0.10 0.10 0.59 -0.75 4.36 4.39 3ij4A1 GLN 249 HB2 0.04 -0.01 -0.18 -0.04 2.15 1.95 3ij4A1 GLN 249 HB3 0.13 -0.07 -0.01 -0.04 2.02 2.03 3ij4A1 GLN 249 HG2 0.18 0.14 -0.34 -0.04 2.40 2.34 3ij4A1 GLN 249 HG3 0.12 0.13 -0.15 -0.04 2.39 2.45 3ij4A1 GLN 249 HE21 -0.01 -0.10 -0.06 -0.04 6.97 6.75 3ij4A1 GLN 249 HE22 0.10 0.16 -0.14 -0.04 7.69 7.78 3ij4A1 ILE 250 H 0.16 0.19 0.09 -0.55 8.25 8.14 3ij4A1 ILE 250 HA -0.19 0.33 0.91 -0.75 4.18 4.48 3ij4A1 ILE 250 HB -0.15 -0.01 0.11 -0.04 1.89 1.80 3ij4A1 ILE 250 HG12 -0.10 0.05 -0.11 -0.04 1.49 1.29 3ij4A1 ILE 250 HG13 0.17 -0.12 -0.18 -0.04 1.21 1.04 3ij4A1 ILE 250 HG23 -0.82 0.01 -0.15 -0.04 0.93 -0.08 3ij4A1 ILE 250 HD13 -0.13 0.00 -0.09 -0.04 0.88 0.63 3ij4A1 HIS 251 H -0.46 0.64 0.29 -0.55 8.41 8.33 3ij4A1 HIS 251 HA 0.21 0.11 0.74 -0.75 4.63 4.94 3ij4A1 HIS 251 HB2 0.05 -0.02 0.05 -0.04 3.26 3.30 3ij4A1 HIS 251 HB3 0.05 -0.04 -0.24 -0.04 3.20 2.93 3ij4A1 HIS 251 HD2 0.01 -0.08 -0.28 -0.04 6.97 6.58 3ij4A1 HIS 251 HE1 -0.00 -0.01 -0.12 -0.04 7.75 7.57 3ij4A1 SER 252 H 0.27 0.11 0.13 -0.55 8.46 8.42 3ij4A1 SER 252 HA 0.16 0.09 0.56 -0.75 4.49 4.55 3ij4A1 SER 252 HB2 0.12 0.01 0.05 -0.04 3.95 4.09 3ij4A1 SER 252 HB3 0.09 -0.12 -0.07 -0.04 3.93 3.80 3ij4A1 GLN 253 H 0.07 0.16 0.14 -0.55 8.47 8.30 3ij4A1 GLN 253 HA 0.07 0.13 0.40 -0.75 4.36 4.20 3ij4A1 GLN 253 HB2 0.03 -0.12 0.10 -0.04 2.15 2.13 3ij4A1 GLN 253 HB3 0.03 0.10 -0.04 -0.04 2.02 2.07 3ij4A1 GLN 253 HG2 -0.02 -0.04 -0.21 -0.04 2.40 2.09 3ij4A1 GLN 253 HG3 -0.02 0.10 -0.00 -0.04 2.39 2.42 3ij4A1 GLN 253 HE21 0.02 0.50 0.07 -0.04 6.97 7.52 3ij4A1 GLN 253 HE22 -0.04 -0.15 -0.05 -0.04 7.69 7.41 3ij4A1 ASP 254 H 0.07 -0.01 -0.32 -0.55 8.40 7.59 3ij4A1 ASP 254 HA 0.05 0.22 0.69 -0.75 4.63 4.84 3ij4A1 ASP 254 HB2 0.04 -0.01 0.13 -0.04 2.71 2.83 3ij4A1 ASP 254 HB3 0.04 0.03 -0.02 -0.04 2.70 2.72 3ij4A1 GLU 255 H 0.08 0.61 -0.54 -0.55 8.60 8.21 3ij4A1 GLU 255 HA -0.10 0.10 0.39 -0.75 4.29 3.92 3ij4A1 GLU 255 HB2 -0.08 -0.11 0.12 -0.04 2.09 1.97 3ij4A1 GLU 255 HB3 -0.00 -0.02 -0.05 -0.04 1.99 1.87 3ij4A1 GLU 255 HG2 0.11 -0.22 0.09 -0.04 2.34 2.28 3ij4A1 GLU 255 HG3 -0.01 0.15 -0.09 -0.04 2.34 2.34 3ij4A1 PRO 256 HA -0.21 0.17 0.40 -0.51 4.44 4.29 3ij4A1 PRO 256 HB2 -0.23 0.14 -0.03 -0.04 2.28 2.12 3ij4A1 PRO 256 HB3 -0.30 0.04 0.05 -0.04 2.02 1.77 3ij4A1 PRO 256 HG2 -0.40 -0.04 -0.18 -0.04 2.03 1.36 3ij4A1 PRO 256 HG3 -1.21 0.03 0.00 -0.04 2.03 0.81 3ij4A1 PRO 256 HD2 -0.28 -0.08 0.13 -0.04 3.68 3.41 3ij4A1 PRO 256 HD3 -0.38 0.17 0.04 -0.04 3.65 3.45 3ij4A1 PRO 257 HA -0.33 0.12 0.57 -0.51 4.44 4.29 3ij4A1 PRO 257 HB2 -0.06 -0.17 -0.06 -0.04 2.28 1.95 3ij4A1 PRO 257 HB3 -0.11 0.10 0.01 -0.04 2.02 1.98 3ij4A1 PRO 257 HG2 -0.05 0.00 -0.01 -0.04 2.03 1.92 3ij4A1 PRO 257 HG3 -0.02 0.07 -0.04 -0.04 2.03 1.99 3ij4A1 PRO 257 HD2 -0.09 0.11 0.17 -0.04 3.68 3.82 3ij4A1 PRO 257 HD3 -0.17 0.21 0.12 -0.04 3.65 3.76 3ij4A1 LEU 258 H -0.06 0.20 -0.02 -0.55 8.37 7.94 3ij4A1 LEU 258 HA -0.04 0.17 0.49 -0.75 4.35 4.21 3ij4A1 LEU 258 HB2 -0.06 0.08 -0.04 -0.04 1.64 1.58 3ij4A1 LEU 258 HB3 -0.02 -0.01 0.19 -0.04 1.64 1.75 3ij4A1 LEU 258 HG -0.02 -0.11 0.08 -0.04 1.64 1.55 3ij4A1 LEU 258 HD13 -0.01 0.02 0.03 -0.04 0.93 0.92 3ij4A1 LEU 258 HD23 -0.02 0.03 0.01 -0.04 0.89 0.86 3ij4A1 ILE 259 H -0.02 0.22 -0.18 -0.55 8.25 7.72 3ij4A1 ILE 259 HA 0.03 0.06 0.03 -0.75 4.18 3.55 3ij4A1 ILE 259 HB 0.02 0.01 -0.09 -0.04 1.89 1.79 3ij4A1 ILE 259 HG12 0.03 0.05 -0.31 -0.04 1.49 1.21 3ij4A1 ILE 259 HG13 -0.00 0.00 -0.24 -0.04 1.21 0.93 3ij4A1 ILE 259 HG23 0.11 0.02 -0.19 -0.04 0.93 0.83 3ij4A1 ILE 259 HD13 -0.03 0.02 -0.48 -0.04 0.88 0.35 3ij4A1 ASP 260 H -0.03 -0.02 -0.29 -0.55 8.40 7.52 3ij4A1 ASP 260 HA -0.04 0.12 0.35 -0.75 4.63 4.30 3ij4A1 ASP 260 HB2 -0.27 -0.14 0.01 -0.04 2.71 2.26 3ij4A1 ASP 260 HB3 -0.11 -0.03 -0.03 -0.04 2.70 2.50 3ij4A1 GLN 261 H -0.01 0.20 -0.21 -0.55 8.47 7.90 3ij4A1 GLN 261 HA -0.01 0.18 0.51 -0.75 4.36 4.29 3ij4A1 GLN 261 HB2 -0.01 -0.01 0.14 -0.04 2.15 2.22 3ij4A1 GLN 261 HB3 -0.01 0.05 -0.00 -0.04 2.02 2.02 3ij4A1 GLN 261 HG2 -0.03 -0.15 -0.07 -0.04 2.40 2.11 3ij4A1 GLN 261 HG3 -0.02 0.03 -0.01 -0.04 2.39 2.35 3ij4A1 GLN 261 HE21 -0.04 0.05 -0.12 -0.04 6.97 6.82 3ij4A1 GLN 261 HE22 -0.05 -0.16 -0.23 -0.04 7.69 7.20 3ij4A1 LEU 262 H 0.02 0.38 0.12 -0.55 8.37 8.34 3ij4A1 LEU 262 HA 0.04 0.18 0.45 -0.75 4.35 4.26 3ij4A1 LEU 262 HB2 0.02 -0.04 0.00 -0.04 1.64 1.59 3ij4A1 LEU 262 HB3 0.05 -0.01 -0.05 -0.04 1.64 1.59 3ij4A1 LEU 262 HG 0.02 0.04 0.01 -0.04 1.64 1.67 3ij4A1 LEU 262 HD13 0.00 0.02 -0.09 -0.04 0.93 0.82 3ij4A1 LEU 262 HD23 0.00 -0.03 -0.01 -0.04 0.89 0.81 3ij4A1 GLY 263 H 0.05 0.16 -0.19 -0.55 8.43 7.90 3ij4A1 GLY 263 HA2 0.07 -0.02 0.39 -0.51 4.01 3.94 3ij4A1 GLY 263 HA3 0.00 0.00 0.23 -0.51 4.01 3.74 3ij4A1 PHE 264 H -0.15 0.61 0.40 -0.55 8.34 8.65 3ij4A1 PHE 264 HA 0.00 0.20 0.93 -0.75 4.62 5.00 3ij4A1 PHE 264 HB2 -0.02 -0.01 0.12 -0.04 3.15 3.20 3ij4A1 PHE 264 HB3 -0.01 0.04 0.06 -0.04 3.06 3.11 3ij4A1 PHE 264 HD2 -0.02 0.11 -0.10 -0.04 7.28 7.23 3ij4A1 PHE 264 HE2 -0.05 -0.06 -0.17 -0.04 7.38 7.06 3ij4A1 PHE 264 HZ -0.06 -0.02 -0.16 -0.04 7.32 7.04 3ij4A1 GLY 265 H 0.13 0.12 0.14 -0.55 8.43 8.27 3ij4A1 GLY 265 HA2 -0.08 0.28 0.84 -0.51 4.01 4.54 3ij4A1 GLY 265 HA3 0.01 0.00 0.29 -0.51 4.01 3.80 3ij4A1 VAL 266 H -0.06 0.56 0.25 -0.55 8.24 8.44 3ij4A1 VAL 266 HA 0.02 0.10 0.71 -0.75 4.13 4.21 3ij4A1 VAL 266 HB -0.07 -0.05 0.00 -0.04 2.12 1.96 3ij4A1 VAL 266 HG13 -0.01 0.02 -0.13 -0.04 0.97 0.80 3ij4A1 VAL 266 HG23 0.00 0.01 -0.29 -0.04 0.95 0.63 3ij4A1 ALA 267 H -0.02 0.11 0.04 -0.55 8.40 7.98 3ij4A1 ALA 267 HA 0.04 0.18 0.61 -0.75 4.34 4.41 3ij4A1 ALA 267 HB3 0.03 0.02 0.01 -0.04 1.41 1.43 3ij4A1 PRO 268 HA 0.01 0.05 0.46 -0.51 4.44 4.45 3ij4A1 PRO 268 HB2 -0.07 0.11 -0.30 -0.04 2.28 1.98 3ij4A1 PRO 268 HB3 -0.06 -0.05 -0.05 -0.04 2.02 1.83 3ij4A1 PRO 268 HG2 -0.01 0.05 0.04 -0.04 2.03 2.07 3ij4A1 PRO 268 HG3 -0.05 -0.06 -0.07 -0.04 2.03 1.81 3ij4A1 PRO 268 HD2 0.06 0.09 0.20 -0.04 3.68 3.99 3ij4A1 PRO 268 HD3 0.01 0.10 0.12 -0.04 3.65 3.83 3ij4A1 GLY 269 H -0.05 0.75 0.34 -0.55 8.43 8.93 3ij4A1 GLY 269 HA2 -0.16 0.07 0.39 -0.51 4.01 3.80 3ij4A1 GLY 269 HA3 -0.26 0.15 0.70 -0.51 4.01 4.09 3ij4A1 PHE 270 H 0.07 0.22 0.19 -0.55 8.34 8.27 3ij4A1 PHE 270 HA -0.01 0.04 0.74 -0.75 4.62 4.63 3ij4A1 PHE 270 HB2 -0.02 0.08 -0.08 -0.04 3.15 3.09 3ij4A1 PHE 270 HB3 -0.01 -0.01 0.01 -0.04 3.06 3.01 3ij4A1 PHE 270 HD2 -0.00 -0.00 -0.41 -0.04 7.28 6.83 3ij4A1 PHE 270 HE2 0.00 -0.03 -0.09 -0.04 7.38 7.22 3ij4A1 PHE 270 HZ 0.00 -0.05 -0.04 -0.04 7.32 7.19 3ij4A1 GLN 271 H 0.12 0.73 0.25 -0.55 8.47 9.01 3ij4A1 GLN 271 HA -0.08 0.20 0.94 -0.75 4.36 4.67 3ij4A1 GLN 271 HB2 -0.07 -0.03 0.01 -0.04 2.15 2.02 3ij4A1 GLN 271 HB3 -0.03 -0.05 0.07 -0.04 2.02 1.96 3ij4A1 GLN 271 HG2 -0.88 -0.01 -0.44 -0.04 2.40 1.02 3ij4A1 GLN 271 HG3 -0.32 0.03 -0.17 -0.04 2.39 1.89 3ij4A1 GLN 271 HE21 -0.03 -0.03 -0.14 -0.04 6.97 6.74 3ij4A1 GLN 271 HE22 -0.26 0.04 -0.21 -0.04 7.69 7.22 3ij4A1 THR 272 H -0.13 0.75 0.30 -0.55 8.28 8.65 3ij4A1 THR 272 HA -0.01 0.37 1.19 -0.75 4.39 5.18 3ij4A1 THR 272 HB -0.01 -0.05 0.17 -0.04 4.32 4.39 3ij4A1 THR 272 HG23 0.02 0.02 -0.07 -0.04 1.22 1.15 3ij4A1 PHE 273 H 0.22 0.61 0.32 -0.55 8.34 8.94 3ij4A1 PHE 273 HA 0.18 0.12 0.84 -0.75 4.62 5.00 3ij4A1 PHE 273 HB2 0.10 -0.03 0.10 -0.04 3.15 3.28 3ij4A1 PHE 273 HB3 0.34 -0.02 -0.06 -0.04 3.06 3.28 3ij4A1 PHE 273 HD2 0.12 0.02 -0.16 -0.04 7.28 7.22 3ij4A1 PHE 273 HE2 0.01 -0.02 -0.15 -0.04 7.38 7.19 3ij4A1 PHE 273 HZ 0.01 -0.02 -0.12 -0.04 7.32 7.15 3ij4A1 VAL 274 H 0.05 0.84 0.31 -0.55 8.24 8.89 3ij4A1 VAL 274 HA -0.19 0.25 0.98 -0.75 4.13 4.41 3ij4A1 VAL 274 HB -0.14 -0.03 0.24 -0.04 2.12 2.14 3ij4A1 VAL 274 HG13 -0.38 -0.01 -0.16 -0.04 0.97 0.38 3ij4A1 VAL 274 HG23 -0.02 0.01 -0.22 -0.04 0.95 0.68 3ij4A1 SER 275 H -0.30 0.53 0.13 -0.55 8.46 8.28 3ij4A1 SER 275 HA -1.17 0.08 0.56 -0.75 4.49 3.20 3ij4A1 SER 275 HB2 -0.15 -0.05 -0.03 -0.04 3.95 3.68 3ij4A1 SER 275 HB3 -0.15 0.07 0.15 -0.04 3.93 3.96 3ij4A1 CYS 276 H -0.44 0.23 0.43 -0.55 8.50 8.18 3ij4A1 CYS 276 HA -0.23 0.36 0.97 -0.75 4.58 4.92 3ij4A1 CYS 276 HB2 -1.30 0.03 -0.01 -0.04 2.97 1.65 3ij4A1 CYS 276 HB3 -0.60 -0.04 0.01 -0.04 2.97 2.30 3ij4A1 GLN 277 H 0.04 0.49 0.21 -0.55 8.47 8.67 3ij4A1 GLN 277 HA 0.41 0.15 0.67 -0.75 4.36 4.83 3ij4A1 GLN 277 HB2 0.08 -0.01 -0.17 -0.04 2.15 2.01 3ij4A1 GLN 277 HB3 0.05 -0.12 0.02 -0.04 2.02 1.94 3ij4A1 GLN 277 HG2 0.05 -0.01 -0.39 -0.04 2.40 2.01 3ij4A1 GLN 277 HG3 0.12 0.12 -0.18 -0.04 2.39 2.41 3ij4A1 GLN 277 HE21 0.02 -0.15 -0.08 -0.04 6.97 6.72 3ij4A1 GLN 277 HE22 0.06 0.71 -0.01 -0.04 7.69 8.41 3ij4A1 GLU 278 H 0.35 0.69 0.35 -0.55 8.60 9.45 3ij4A1 GLU 278 HA -0.01 0.17 0.87 -0.75 4.29 4.57 3ij4A1 GLU 278 HB2 0.32 0.01 0.11 -0.04 2.09 2.49 3ij4A1 GLU 278 HB3 0.22 -0.03 0.24 -0.04 1.99 2.39 3ij4A1 GLU 278 HG2 -0.00 -0.03 -0.23 -0.04 2.34 2.04 3ij4A1 GLU 278 HG3 -0.20 0.02 -0.01 -0.04 2.34 2.11 3ij4A1 GLN 279 H -0.21 0.77 0.42 -0.55 8.47 8.90 3ij4A1 GLN 279 HA -0.19 0.23 1.04 -0.75 4.36 4.68 3ij4A1 GLN 279 HB2 -0.11 -0.12 0.13 -0.04 2.15 2.01 3ij4A1 GLN 279 HB3 -0.11 0.00 -0.03 -0.04 2.02 1.85 3ij4A1 GLN 279 HG2 -0.05 0.01 -0.42 -0.04 2.40 1.90 3ij4A1 GLN 279 HG3 -0.07 -0.01 -0.13 -0.04 2.39 2.15 3ij4A1 GLN 279 HE21 -0.02 -0.01 -0.09 -0.04 6.97 6.81 3ij4A1 GLN 279 HE22 -0.02 0.03 -0.17 -0.04 7.69 7.49 3ij4A1 ARG 280 H -0.29 0.95 0.46 -0.55 8.46 9.02 3ij4A1 ARG 280 HA -0.10 0.17 0.96 -0.75 4.34 4.61 3ij4A1 ARG 280 HB2 -0.06 -0.01 0.09 -0.04 1.90 1.88 3ij4A1 ARG 280 HB3 -0.22 -0.05 0.29 -0.04 1.80 1.79 3ij4A1 ARG 280 HG2 -0.01 -0.04 -0.04 -0.04 1.67 1.55 3ij4A1 ARG 280 HG3 -0.07 0.03 -0.22 -0.04 1.67 1.37 3ij4A1 ARG 280 HD2 0.01 -0.02 -0.05 -0.04 3.22 3.12 3ij4A1 ARG 280 HD3 -0.01 0.04 -0.01 -0.04 3.22 3.20 3ij4A1 LEU 281 H -0.10 0.77 0.38 -0.55 8.37 8.87 3ij4A1 LEU 281 HA -0.25 0.24 1.03 -0.75 4.35 4.60 3ij4A1 LEU 281 HB2 -0.05 -0.03 0.20 -0.04 1.64 1.71 3ij4A1 LEU 281 HB3 -0.35 0.05 0.01 -0.04 1.64 1.30 3ij4A1 LEU 281 HG -0.12 -0.06 -0.36 -0.04 1.64 1.06 3ij4A1 LEU 281 HD13 -0.01 0.01 -0.10 -0.04 0.93 0.78 3ij4A1 LEU 281 HD23 -0.04 0.01 -0.04 -0.04 0.89 0.78 3ij4A1 ILE 282 H -0.33 0.52 0.27 -0.55 8.25 8.16 3ij4A1 ILE 282 HA -0.19 0.33 1.10 -0.75 4.18 4.66 3ij4A1 ILE 282 HB -0.16 -0.11 0.16 -0.04 1.89 1.73 3ij4A1 ILE 282 HG12 -0.06 0.02 -0.01 -0.04 1.49 1.40 3ij4A1 ILE 282 HG13 -0.12 -0.10 -0.39 -0.04 1.21 0.56 3ij4A1 ILE 282 HG23 -0.08 0.02 0.00 -0.04 0.93 0.83 3ij4A1 ILE 282 HD13 -0.06 -0.01 -0.06 -0.04 0.88 0.70 3ij4A1 TYR 283 H 0.00 0.54 0.32 -0.55 8.29 8.61 3ij4A1 TYR 283 HA -0.10 0.12 0.94 -0.75 4.56 4.76 3ij4A1 TYR 283 HB2 -0.03 0.02 -0.04 -0.04 3.06 2.97 3ij4A1 TYR 283 HB3 -0.06 -0.05 0.04 -0.04 2.98 2.87 3ij4A1 TYR 283 HD2 -0.04 0.04 -0.10 -0.04 7.15 7.01 3ij4A1 TYR 283 HE2 -0.02 -0.03 -0.15 -0.04 6.85 6.61 3ij4A1 LEU 284 H 0.04 0.15 0.09 -0.55 8.37 8.10 3ij4A1 LEU 284 HA -0.04 0.19 0.84 -0.75 4.35 4.59 3ij4A1 LEU 284 HB2 -0.01 -0.01 0.01 -0.04 1.64 1.59 3ij4A1 LEU 284 HB3 -0.00 0.03 -0.01 -0.04 1.64 1.62 3ij4A1 LEU 284 HG -0.17 -0.03 -0.17 -0.04 1.64 1.23 3ij4A1 LEU 284 HD13 -0.30 -0.02 -0.30 -0.04 0.93 0.28 3ij4A1 LEU 284 HD23 -0.32 0.01 -0.01 -0.04 0.89 0.53 3ij4A1 PRO 285 HA 0.05 0.09 0.40 -0.51 4.44 4.47 3ij4A1 PRO 285 HB2 0.12 -0.02 0.03 -0.04 2.28 2.36 3ij4A1 PRO 285 HB3 0.05 0.03 0.14 -0.04 2.02 2.19 3ij4A1 PRO 285 HG2 0.02 0.00 0.09 -0.04 2.03 2.10 3ij4A1 PRO 285 HG3 0.02 0.03 0.08 -0.04 2.03 2.12 3ij4A1 PRO 285 HD2 -0.01 0.06 0.20 -0.04 3.68 3.89 3ij4A1 PRO 285 HD3 -0.02 0.26 0.32 -0.04 3.65 4.17 3ij4A1 PRO 286 HA -0.02 0.08 0.41 -0.51 4.44 4.41 3ij4A1 PRO 286 HB2 -0.04 0.02 0.13 -0.04 2.28 2.35 3ij4A1 PRO 286 HB3 -0.04 0.00 0.09 -0.04 2.02 2.02 3ij4A1 PRO 286 HG2 0.00 -0.02 0.10 -0.04 2.03 2.08 3ij4A1 PRO 286 HG3 -0.02 0.03 0.13 -0.04 2.03 2.14 3ij4A1 PRO 286 HD2 0.03 -0.00 0.25 -0.04 3.68 3.91 3ij4A1 PRO 286 HD3 0.00 0.24 0.27 -0.04 3.65 4.13 3ij4A1 PRO 287 HA -0.48 0.05 0.25 -0.51 4.44 3.74 3ij4A1 PRO 287 HB2 -1.65 0.02 0.01 -0.04 2.28 0.62 3ij4A1 PRO 287 HB3 -1.07 0.00 0.09 -0.04 2.02 1.00 3ij4A1 PRO 287 HG2 -0.16 -0.02 0.04 -0.04 2.03 1.85 3ij4A1 PRO 287 HG3 -0.25 -0.00 0.06 -0.04 2.03 1.80 3ij4A1 PRO 287 HD2 0.25 0.12 -0.17 -0.04 3.68 3.83 3ij4A1 PRO 287 HD3 0.00 0.01 0.04 -0.04 3.65 3.67 3ij4A1 TRP 288 H 0.33 0.29 -0.11 -0.55 7.97 7.92 3ij4A1 TRP 288 HA -0.03 0.25 0.83 -0.75 4.62 4.92 3ij4A1 TRP 288 HB2 -0.04 -0.05 0.00 -0.04 3.23 3.10 3ij4A1 TRP 288 HB3 0.04 -0.02 -0.06 -0.04 3.23 3.16 3ij4A1 TRP 288 HD1 0.08 0.25 -0.29 -0.04 7.22 7.23 3ij4A1 TRP 288 HE1 -0.00 -0.04 -0.07 -0.04 10.20 10.04 3ij4A1 TRP 288 HE3 -0.08 0.17 -0.01 -0.04 7.59 7.63 3ij4A1 TRP 288 HZ2 0.01 -0.06 -0.01 -0.04 7.44 7.34 3ij4A1 TRP 288 HZ3 -0.05 -0.02 -0.01 -0.04 7.13 7.01 3ij4A1 TRP 288 HH2 0.00 -0.06 0.00 -0.04 7.19 7.09 3ij4A1 GLY 289 H 0.17 0.43 -0.09 -0.55 8.43 8.40 3ij4A1 GLY 289 HA2 0.07 0.10 0.53 -0.51 4.01 4.19 3ij4A1 GLY 289 HA3 0.06 -0.08 0.28 -0.51 4.01 3.76 3ij4A1 ASP 290 H -0.00 0.12 0.02 -0.55 8.40 7.99 3ij4A1 ASP 290 HA -0.01 0.19 0.87 -0.75 4.63 4.92 3ij4A1 ASP 290 HB2 -0.03 -0.03 0.09 -0.04 2.71 2.69 3ij4A1 ASP 290 HB3 -0.02 0.05 0.02 -0.04 2.70 2.71 3ij4A1 CYS 291 H 0.00 0.29 -0.16 -0.55 8.50 8.08 3ij4A1 CYS 291 HA -0.05 0.25 0.73 -0.75 4.58 4.76 3ij4A1 CYS 291 HB2 0.03 0.06 -0.45 -0.04 2.97 2.57 3ij4A1 CYS 291 HB3 0.03 -0.01 -0.32 -0.04 2.97 2.63 3ij4A1 LYS 292 H -0.02 0.79 0.22 -0.55 8.42 8.86 3ij4A1 LYS 292 HA -0.09 0.11 0.85 -0.75 4.32 4.43 3ij4A1 LYS 292 HB2 -0.19 0.01 -0.04 -0.04 1.87 1.61 3ij4A1 LYS 292 HB3 -0.34 -0.00 -0.07 -0.04 1.79 1.34 3ij4A1 LYS 292 HG2 -0.22 -0.10 0.11 -0.04 1.46 1.20 3ij4A1 LYS 292 HG3 -0.25 -0.02 0.01 -0.04 1.46 1.16 3ij4A1 LYS 292 HD2 -1.06 -0.05 -0.09 -0.04 1.69 0.45 3ij4A1 LYS 292 HD3 -0.99 0.12 -0.13 -0.04 1.68 0.63 3ij4A1 LYS 292 HE2 -0.23 -0.00 0.03 -0.04 2.99 2.74 3ij4A1 LYS 292 HE3 -0.27 -0.02 -0.02 -0.04 2.99 2.63 3ij4A1 ALA 293 H -0.08 0.11 0.09 -0.55 8.40 7.98 3ij4A1 ALA 293 HA 0.00 -0.04 0.34 -0.75 4.34 3.89 3ij4A1 ALA 293 HB3 -0.02 0.02 0.05 -0.04 1.41 1.41 3ij4A1 THR 294 H 0.03 0.06 0.19 -0.55 8.28 8.02 3ij4A1 THR 294 HA 0.10 0.11 0.53 -0.75 4.39 4.39 3ij4A1 THR 294 HB 0.06 0.05 0.13 -0.04 4.32 4.52 3ij4A1 THR 294 HG23 0.05 -0.05 0.09 -0.04 1.22 1.26 3ij4A1 THR 295 H 0.03 0.02 0.02 -0.55 8.28 7.80 3ij4A1 THR 295 HA 0.04 0.06 0.53 -0.75 4.39 4.26 3ij4A1 THR 295 HB 0.02 -0.00 0.12 -0.04 4.32 4.42 3ij4A1 THR 295 HG23 0.01 -0.01 0.10 -0.04 1.22 1.28 3ij4A1 GLY 296 H 0.08 0.20 0.36 -0.55 8.43 8.52 3ij4A1 GLY 296 HA2 0.09 -0.13 0.26 -0.51 4.01 3.72 3ij4A1 GLY 296 HA3 0.04 0.05 0.40 -0.51 4.01 3.99 3ij4A1 ASP 297 H -0.03 0.18 -0.02 -0.55 8.40 7.98 3ij4A1 ASP 297 HA 0.05 -0.02 0.35 -0.75 4.63 4.25 3ij4A1 ASP 297 HB2 0.00 0.08 0.07 -0.04 2.71 2.82 3ij4A1 ASP 297 HB3 -0.01 0.02 0.15 -0.04 2.70 2.82 3ij4A1 SER 298 H 0.09 0.24 -0.03 -0.55 8.46 8.22 3ij4A1 SER 298 HA 0.01 0.14 0.95 -0.75 4.49 4.84 3ij4A1 SER 298 HB2 0.29 -0.03 0.01 -0.04 3.95 4.17 3ij4A1 SER 298 HB3 0.14 0.01 -0.03 -0.04 3.93 4.00 3ij4A1 GLU 299 H -0.06 0.13 0.06 -0.55 8.60 8.19 3ij4A1 GLU 299 HA -0.25 0.04 0.32 -0.75 4.29 3.65 3ij4A1 GLU 299 HB2 -0.07 0.08 -0.36 -0.04 2.09 1.70 3ij4A1 GLU 299 HB3 -0.53 -0.24 0.22 -0.04 1.99 1.41 3ij4A1 GLU 299 HG2 -0.18 0.00 0.05 -0.04 2.34 2.18 3ij4A1 GLU 299 HG3 -0.12 0.03 -0.04 -0.04 2.34 2.17 3ij4A1 PHE 300 H -0.24 0.10 0.17 -0.55 8.34 7.82 3ij4A1 PHE 300 HA -0.12 0.05 0.18 -0.75 4.62 3.97 3ij4A1 PHE 300 HB2 -0.30 0.03 0.08 -0.04 3.15 2.92 3ij4A1 PHE 300 HB3 -0.37 -0.01 0.09 -0.04 3.06 2.73 3ij4A1 PHE 300 HD2 -0.05 0.02 0.03 -0.04 7.28 7.24 3ij4A1 PHE 300 HE2 -0.03 0.03 0.03 -0.04 7.38 7.37 3ij4A1 PHE 300 HZ -0.03 -0.01 -0.02 -0.04 7.32 7.22 3ij4A1 TYR 301 H 0.19 0.21 -0.11 -0.55 8.29 8.03 3ij4A1 TYR 301 HA 0.07 0.17 0.92 -0.75 4.56 4.97 3ij4A1 TYR 301 HB2 0.05 0.04 0.10 -0.04 3.06 3.20 3ij4A1 TYR 301 HB3 0.04 0.00 0.09 -0.04 2.98 3.07 3ij4A1 TYR 301 HD2 0.07 0.01 0.03 -0.04 7.15 7.22 3ij4A1 TYR 301 HE2 0.06 0.01 -0.01 -0.04 6.85 6.86 3ij4A1 ASP 302 H 0.15 0.17 0.08 -0.55 8.40 8.25 3ij4A1 ASP 302 HA 0.08 0.18 0.72 -0.75 4.63 4.86 3ij4A1 ASP 302 HB2 0.05 -0.01 0.17 -0.04 2.71 2.87 3ij4A1 ASP 302 HB3 0.05 0.04 -0.01 -0.04 2.70 2.74 3ij4A1 THR 303 H 0.14 0.24 -0.45 -0.55 8.28 7.67 3ij4A1 THR 303 HA 0.09 0.02 0.57 -0.75 4.39 4.32 3ij4A1 THR 303 HB 0.05 0.07 0.07 -0.04 4.32 4.47 3ij4A1 THR 303 HG23 0.05 0.02 0.03 -0.04 1.22 1.28 3ij4A1 TYR 304 H 0.18 0.21 0.21 -0.55 8.29 8.33 3ij4A1 TYR 304 HA 0.03 0.04 0.75 -0.75 4.56 4.62 3ij4A1 TYR 304 HB2 0.02 -0.12 -0.14 -0.04 3.06 2.78 3ij4A1 TYR 304 HB3 0.01 0.23 0.11 -0.04 2.98 3.29 3ij4A1 TYR 304 HD2 0.01 -0.03 -0.14 -0.04 7.15 6.95 3ij4A1 TYR 304 HE2 -0.01 0.02 -0.22 -0.04 6.85 6.60 3ij4A1 SER 305 H -0.44 0.20 0.30 -0.55 8.46 7.98 3ij4A1 SER 305 HA -0.23 0.23 0.59 -0.75 4.49 4.32 3ij4A1 SER 305 HB2 -0.11 -0.06 0.22 -0.04 3.95 3.95 3ij4A1 SER 305 HB3 -0.09 0.21 0.00 -0.04 3.93 4.01 3ij4A1 ILE 306 H -0.16 0.23 0.18 -0.55 8.25 7.95 3ij4A1 ILE 306 HA -0.20 0.15 0.41 -0.75 4.18 3.79 3ij4A1 ILE 306 HB -0.07 -0.04 0.15 -0.04 1.89 1.89 3ij4A1 ILE 306 HG12 -0.05 0.14 0.02 -0.04 1.49 1.56 3ij4A1 ILE 306 HG13 -0.07 -0.06 0.14 -0.04 1.21 1.18 3ij4A1 ILE 306 HG23 -0.05 0.02 -0.08 -0.04 0.93 0.78 3ij4A1 ILE 306 HD13 -0.02 0.02 0.02 -0.04 0.88 0.85 3ij4A1 THR 307 H -0.13 0.10 -0.07 -0.55 8.28 7.64 3ij4A1 THR 307 HA -0.08 0.11 0.38 -0.75 4.39 4.04 3ij4A1 THR 307 HB -0.16 0.03 0.01 -0.04 4.32 4.16 3ij4A1 THR 307 HG23 -0.11 0.02 -0.23 -0.04 1.22 0.86 3ij4A1 ALA 308 H -0.22 0.07 -0.17 -0.55 8.40 7.53 3ij4A1 ALA 308 HA -0.32 0.06 0.47 -0.75 4.34 3.80 3ij4A1 ALA 308 HB3 -0.18 -0.01 0.17 -0.04 1.41 1.35 3ij4A1 CYS 309 H -0.22 0.55 -0.12 -0.55 8.50 8.16 3ij4A1 CYS 309 HA 0.06 -0.01 0.46 -0.75 4.58 4.34 3ij4A1 CYS 309 HB2 -0.14 -0.03 0.09 -0.04 2.97 2.84 3ij4A1 CYS 309 HB3 -0.18 0.17 0.16 -0.04 2.97 3.07 3ij4A1 ARG 310 H -0.04 0.38 -0.26 -0.55 8.46 7.99 3ij4A1 ARG 310 HA 0.03 0.07 0.42 -0.75 4.34 4.11 3ij4A1 ARG 310 HB2 -0.03 0.09 0.19 -0.04 1.90 2.11 3ij4A1 ARG 310 HB3 0.00 -0.04 -0.02 -0.04 1.80 1.70 3ij4A1 ARG 310 HG2 -0.00 0.04 -0.02 -0.04 1.67 1.64 3ij4A1 ARG 310 HG3 -0.03 0.15 0.02 -0.04 1.67 1.77 3ij4A1 ARG 310 HD2 -0.02 0.00 -0.04 -0.04 3.22 3.12 3ij4A1 ARG 310 HD3 -0.03 -0.07 -0.04 -0.04 3.22 3.04 3ij4A1 ILE 311 H 0.03 0.55 -0.01 -0.55 8.25 8.27 3ij4A1 ILE 311 HA 0.09 0.00 0.43 -0.75 4.18 3.95 3ij4A1 ILE 311 HB 0.19 0.06 0.12 -0.04 1.89 2.22 3ij4A1 ILE 311 HG12 0.06 -0.07 0.01 -0.04 1.49 1.45 3ij4A1 ILE 311 HG13 -0.00 0.14 0.10 -0.04 1.21 1.40 3ij4A1 ILE 311 HG23 0.17 -0.01 -0.02 -0.04 0.93 1.03 3ij4A1 ILE 311 HD13 -0.06 0.02 -0.07 -0.04 0.88 0.73 3ij4A1 ASP 312 H 0.18 0.60 -0.18 -0.55 8.40 8.45 3ij4A1 ASP 312 HA 0.40 -0.05 0.44 -0.75 4.63 4.67 3ij4A1 ASP 312 HB2 0.14 0.21 0.20 -0.04 2.71 3.22 3ij4A1 ASP 312 HB3 0.12 -0.05 -0.00 -0.04 2.70 2.73 3ij4A1 CYS 313 H 0.13 0.48 -0.13 -0.55 8.50 8.43 3ij4A1 CYS 313 HA 0.19 0.00 0.74 -0.75 4.58 4.76 3ij4A1 CYS 313 HB2 0.24 -0.04 0.12 -0.04 2.97 3.26 3ij4A1 CYS 313 HB3 0.11 0.00 0.05 -0.04 2.97 3.10 3ij4A1 GLU 314 H 0.12 0.43 -0.23 -0.55 8.60 8.38 3ij4A1 GLU 314 HA 0.09 0.05 0.69 -0.75 4.29 4.37 3ij4A1 GLU 314 HB2 0.08 0.08 0.20 -0.04 2.09 2.40 3ij4A1 GLU 314 HB3 0.05 -0.09 -0.01 -0.04 1.99 1.90 3ij4A1 GLU 314 HG2 0.01 -0.06 0.04 -0.04 2.34 2.29 3ij4A1 GLU 314 HG3 0.04 0.08 0.03 -0.04 2.34 2.44 3ij4A1 THR 315 H 0.13 0.58 -0.14 -0.55 8.28 8.29 3ij4A1 THR 315 HA -0.01 0.00 0.55 -0.75 4.39 4.18 3ij4A1 THR 315 HB 0.22 0.15 0.23 -0.04 4.32 4.89 3ij4A1 THR 315 HG23 -0.25 -0.00 -0.05 -0.04 1.22 0.88 3ij4A1 ARG 316 H 0.21 0.43 0.10 -0.55 8.46 8.65 3ij4A1 ARG 316 HA 0.13 0.00 0.38 -0.75 4.34 4.10 3ij4A1 ARG 316 HB2 0.23 0.06 0.14 -0.04 1.90 2.29 3ij4A1 ARG 316 HB3 0.15 -0.00 0.03 -0.04 1.80 1.94 3ij4A1 ARG 316 HG2 0.16 -0.05 0.07 -0.04 1.67 1.81 3ij4A1 ARG 316 HG3 0.19 0.26 0.10 -0.04 1.67 2.18 3ij4A1 ARG 316 HD2 0.07 -0.00 0.01 -0.04 3.22 3.25 3ij4A1 ARG 316 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.14 3ij4A1 TYR 317 H 0.26 0.48 -0.37 -0.55 8.29 8.11 3ij4A1 TYR 317 HA -0.03 0.01 0.29 -0.75 4.56 4.08 3ij4A1 TYR 317 HB2 -0.00 0.12 0.15 -0.04 3.06 3.28 3ij4A1 TYR 317 HB3 -0.01 0.05 0.13 -0.04 2.98 3.11 3ij4A1 TYR 317 HD2 -0.72 -0.00 -0.14 -0.04 7.15 6.25 3ij4A1 TYR 317 HE2 -0.30 -0.03 -0.01 -0.04 6.85 6.47 3ij4A1 LEU 318 H 0.13 0.46 -0.19 -0.55 8.37 8.23 3ij4A1 LEU 318 HA -0.03 -0.00 0.44 -0.75 4.35 4.01 3ij4A1 LEU 318 HB2 0.02 0.19 0.25 -0.04 1.64 2.06 3ij4A1 LEU 318 HB3 -0.05 0.15 0.07 -0.04 1.64 1.77 3ij4A1 LEU 318 HG 0.03 -0.04 0.04 -0.04 1.64 1.62 3ij4A1 LEU 318 HD13 0.14 0.01 -0.01 -0.04 0.93 1.02 3ij4A1 LEU 318 HD23 -0.08 -0.02 -0.00 -0.04 0.89 0.75 3ij4A1 VAL 319 H -0.01 0.60 -0.08 -0.55 8.24 8.20 3ij4A1 VAL 319 HA -0.05 -0.18 0.58 -0.75 4.13 3.72 3ij4A1 VAL 319 HB 0.01 0.12 0.14 -0.04 2.12 2.36 3ij4A1 VAL 319 HG13 -0.02 -0.02 -0.11 -0.04 0.97 0.78 3ij4A1 VAL 319 HG23 -0.03 0.03 -0.06 -0.04 0.95 0.85 3ij4A1 GLU 320 H -0.05 0.72 -0.04 -0.55 8.60 8.69 3ij4A1 GLU 320 HA -0.06 0.03 0.47 -0.75 4.29 3.98 3ij4A1 ASN 321 H -0.15 0.02 -0.68 -0.55 8.53 7.17 3ij4A1 ASN 321 HA -0.17 0.16 0.91 -0.75 4.76 4.91 3ij4A1 ASN 321 HB2 -0.40 0.06 0.02 -0.04 2.88 2.53 3ij4A1 ASN 321 HB3 -0.26 -0.07 0.03 -0.04 2.79 2.45 3ij4A1 ASN 321 HD21 -1.36 -0.11 -0.06 -0.04 7.03 5.46 3ij4A1 ASN 321 HD22 -1.86 0.10 -0.09 -0.04 7.74 5.85 3ij4A1 CYS 322 H -0.10 0.46 0.23 -0.55 8.50 8.54 3ij4A1 CYS 322 HA -0.06 0.18 0.92 -0.75 4.58 4.87 3ij4A1 CYS 322 HB2 -0.07 0.21 0.09 -0.04 2.97 3.17 3ij4A1 CYS 322 HB3 -0.05 -0.12 0.05 -0.04 2.97 2.81 3ij4A1 ASN 323 H -0.07 0.20 0.14 -0.55 8.53 8.27 3ij4A1 ASN 323 HA -0.04 0.12 0.40 -0.75 4.76 4.49 3ij4A1 ASN 323 HB2 -0.03 -0.02 -0.12 -0.04 2.88 2.67 3ij4A1 ASN 323 HB3 -0.03 0.13 0.26 -0.04 2.79 3.11 3ij4A1 ASN 323 HD21 -0.01 -0.05 0.06 -0.04 7.03 6.99 3ij4A1 ASN 323 HD22 -0.01 0.00 0.08 -0.04 7.74 7.77 3ij4A1 CYS 324 H -0.06 0.23 0.06 -0.55 8.50 8.19 3ij4A1 CYS 324 HA -0.05 0.25 0.62 -0.75 4.58 4.64 3ij4A1 CYS 324 HB2 -0.04 0.26 -0.68 -0.04 2.97 2.47 3ij4A1 CYS 324 HB3 -0.07 -0.07 -0.24 -0.04 2.97 2.55 3ij4A1 ARG 325 H -0.09 0.69 0.13 -0.55 8.46 8.64 3ij4A1 ARG 325 HA -0.11 0.14 0.74 -0.75 4.34 4.35 3ij4A1 ARG 325 HB2 -0.17 0.00 0.04 -0.04 1.90 1.74 3ij4A1 ARG 325 HB3 -0.15 -0.07 -0.11 -0.04 1.80 1.42 3ij4A1 ARG 325 HG2 -0.29 0.07 -0.47 -0.04 1.67 0.93 3ij4A1 ARG 325 HG3 -0.19 0.03 -0.38 -0.04 1.67 1.08 3ij4A1 ARG 325 HD2 -0.27 0.25 -0.27 -0.04 3.22 2.89 3ij4A1 ARG 325 HD3 -0.29 -0.14 -0.24 -0.04 3.22 2.51 3ij4A1 MET 326 H -0.16 0.15 0.06 -0.55 8.47 7.97 3ij4A1 MET 326 HA -0.05 0.06 0.64 -0.75 4.52 4.41 3ij4A1 MET 326 HB2 -0.32 0.05 0.05 -0.04 2.15 1.89 3ij4A1 MET 326 HB3 -0.04 -0.09 0.05 -0.04 2.03 1.91 3ij4A1 MET 326 HG2 -0.52 -0.01 -0.01 -0.04 2.63 2.06 3ij4A1 MET 326 HG3 -0.31 -0.00 -0.07 -0.04 2.56 2.14 3ij4A1 MET 326 HE3 0.04 0.01 -0.18 -0.04 2.10 1.93 3ij4A1 VAL 327 H 0.40 0.13 0.09 -0.55 8.24 8.32 3ij4A1 VAL 327 HA 0.26 0.10 0.28 -0.75 4.13 4.01 3ij4A1 VAL 327 HB 0.20 0.03 0.05 -0.04 2.12 2.35 3ij4A1 VAL 327 HG13 -0.15 0.02 -0.17 -0.04 0.97 0.64 3ij4A1 VAL 327 HG23 0.23 -0.01 -0.10 -0.04 0.95 1.02 3ij4A1 HIS 328 H 0.10 -0.02 -0.28 -0.55 8.41 7.66 3ij4A1 HIS 328 HA 0.06 0.16 0.32 -0.75 4.63 4.41 3ij4A1 HIS 328 HB2 0.03 0.13 -0.05 -0.04 3.26 3.33 3ij4A1 HIS 328 HB3 0.01 -0.01 -0.55 -0.04 3.20 2.62 3ij4A1 HIS 328 HD2 0.01 0.05 -0.16 -0.04 6.97 6.83 3ij4A1 HIS 328 HE1 0.08 0.03 -0.06 -0.04 7.75 7.77 3ij4A1 MET 329 H -0.21 0.14 -0.54 -0.55 8.47 7.32 3ij4A1 MET 329 HA -0.09 0.10 0.52 -0.75 4.52 4.30 3ij4A1 MET 329 HB2 -0.20 0.05 0.02 -0.04 2.15 1.98 3ij4A1 MET 329 HB3 -0.19 0.09 0.03 -0.04 2.03 1.92 3ij4A1 MET 329 HG2 -0.13 0.07 -0.07 -0.04 2.63 2.46 3ij4A1 MET 329 HG3 -0.51 -0.15 -0.16 -0.04 2.56 1.70 3ij4A1 MET 329 HE3 -0.06 0.02 -0.09 -0.04 2.10 1.93 3ij4A1 PRO 330 HA -0.25 0.20 0.54 -0.51 4.44 4.41 3ij4A1 PRO 330 HB2 -0.52 -0.04 0.13 -0.04 2.28 1.80 3ij4A1 PRO 330 HB3 -0.32 0.07 0.10 -0.04 2.02 1.83 3ij4A1 PRO 330 HG2 -0.63 -0.04 -0.01 -0.04 2.03 1.31 3ij4A1 PRO 330 HG3 -0.30 0.03 0.03 -0.04 2.03 1.75 3ij4A1 PRO 330 HD2 -0.22 0.05 0.15 -0.04 3.68 3.62 3ij4A1 PRO 330 HD3 -0.02 0.17 0.21 -0.04 3.65 3.98 3ij4A1 GLY 331 H -0.36 0.15 0.17 -0.55 8.43 7.84 3ij4A1 GLY 331 HA2 -0.20 0.00 0.31 -0.51 4.01 3.62 3ij4A1 GLY 331 HA3 -0.51 0.10 0.85 -0.51 4.01 3.94 3ij4A1 ASP 332 H -0.12 0.00 0.15 -0.55 8.40 7.88 3ij4A1 ASP 332 HA -0.16 0.24 0.78 -0.75 4.63 4.73 3ij4A1 ASP 332 HB2 -0.06 0.01 0.11 -0.04 2.71 2.73 3ij4A1 ASP 332 HB3 -0.05 0.04 -0.17 -0.04 2.70 2.47 3ij4A1 ALA 333 H -0.16 -0.05 0.05 -0.55 8.40 7.68 3ij4A1 ALA 333 HA -0.09 0.09 0.42 -0.75 4.34 4.01 3ij4A1 ALA 333 HB3 -0.11 0.01 -0.02 -0.04 1.41 1.25 3ij4A1 PRO 334 HA -0.12 0.04 0.58 -0.51 4.44 4.44 3ij4A1 PRO 334 HB2 0.00 0.09 0.02 -0.04 2.28 2.35 3ij4A1 PRO 334 HB3 -0.02 -0.01 0.14 -0.04 2.02 2.10 3ij4A1 PRO 334 HG2 -0.03 0.17 0.18 -0.04 2.03 2.30 3ij4A1 PRO 334 HG3 -0.02 0.03 0.12 -0.04 2.03 2.12 3ij4A1 PRO 334 HD2 -0.06 0.04 0.14 -0.04 3.68 3.76 3ij4A1 PRO 334 HD3 -0.05 0.12 0.16 -0.04 3.65 3.84 3ij4A1 TYR 335 H -0.00 0.06 0.15 -0.55 8.29 7.95 3ij4A1 TYR 335 HA -0.01 0.26 0.50 -0.75 4.56 4.56 3ij4A1 TYR 335 HB2 0.02 -0.08 0.11 -0.04 3.06 3.07 3ij4A1 TYR 335 HB3 0.07 -0.08 0.01 -0.04 2.98 2.95 3ij4A1 TYR 335 HD2 -0.02 -0.03 -0.10 -0.04 7.15 6.95 3ij4A1 TYR 335 HE2 -0.09 0.15 0.00 -0.04 6.85 6.87 3ij4A1 CYS 336 H 0.18 0.49 0.26 -0.55 8.50 8.88 3ij4A1 CYS 336 HA 0.08 0.07 0.42 -0.75 4.58 4.40 3ij4A1 CYS 336 HB2 -0.15 -0.08 0.04 -0.04 2.97 2.74 3ij4A1 CYS 336 HB3 -0.04 -0.04 -0.16 -0.04 2.97 2.69 3ij4A1 THR 337 H 0.14 0.16 0.21 -0.55 8.28 8.24 3ij4A1 THR 337 HA 0.24 0.17 0.72 -0.75 4.39 4.77 3ij4A1 THR 337 HB 0.17 0.05 0.16 -0.04 4.32 4.66 3ij4A1 THR 337 HG23 0.12 0.06 0.11 -0.04 1.22 1.47 3ij4A1 PRO 338 HA 0.16 0.04 0.38 -0.51 4.44 4.51 3ij4A1 PRO 338 HB2 0.00 0.17 0.08 -0.04 2.28 2.50 3ij4A1 PRO 338 HB3 -0.02 0.02 0.06 -0.04 2.02 2.04 3ij4A1 PRO 338 HG2 -0.10 0.06 -0.13 -0.04 2.03 1.82 3ij4A1 PRO 338 HG3 0.17 0.02 -0.03 -0.04 2.03 2.15 3ij4A1 PRO 338 HD2 0.23 0.14 0.20 -0.04 3.68 4.21 3ij4A1 PRO 338 HD3 0.34 0.11 0.17 -0.04 3.65 4.23 3ij4A1 GLU 339 H 0.08 0.14 -0.22 -0.55 8.60 8.05 3ij4A1 GLU 339 HA 0.03 0.10 0.47 -0.75 4.29 4.13 3ij4A1 GLN 340 H 0.11 0.13 -0.13 -0.55 8.47 8.03 3ij4A1 GLN 340 HA 0.04 0.10 0.52 -0.75 4.36 4.27 3ij4A1 GLN 340 HB2 0.09 -0.02 0.19 -0.04 2.15 2.37 3ij4A1 GLN 340 HB3 0.01 0.01 0.02 -0.04 2.02 2.01 3ij4A1 GLN 340 HG2 0.02 0.09 0.07 -0.04 2.40 2.54 3ij4A1 GLN 340 HG3 0.05 -0.07 0.07 -0.04 2.39 2.39 3ij4A1 GLN 340 HE21 0.01 0.13 0.00 -0.04 6.97 7.06 3ij4A1 GLN 340 HE22 0.00 0.10 0.05 -0.04 7.69 7.81 3ij4A1 TYR 341 H 0.29 0.54 -0.18 -0.55 8.29 8.38 3ij4A1 TYR 341 HA 0.08 -0.09 0.50 -0.75 4.56 4.30 3ij4A1 TYR 341 HB2 0.10 0.11 0.11 -0.04 3.06 3.33 3ij4A1 TYR 341 HB3 0.10 0.05 -0.04 -0.04 2.98 3.04 3ij4A1 TYR 341 HD2 0.14 0.05 -0.25 -0.04 7.15 7.05 3ij4A1 TYR 341 HE2 0.21 0.06 -0.01 -0.04 6.85 7.07 3ij4A1 LYS 342 H 0.16 0.50 -0.06 -0.55 8.42 8.46 3ij4A1 LYS 342 HA 0.10 0.02 0.36 -0.75 4.32 4.05 3ij4A1 GLU 343 H 0.05 0.31 -0.17 -0.55 8.60 8.25 3ij4A1 GLU 343 HA 0.02 0.12 0.64 -0.75 4.29 4.32 3ij4A1 GLU 343 HB2 0.02 -0.03 0.09 -0.04 2.09 2.12 3ij4A1 GLU 343 HB3 0.02 0.00 0.14 -0.04 1.99 2.12 3ij4A1 GLU 343 HG2 0.00 -0.04 -0.01 -0.04 2.34 2.26 3ij4A1 GLU 343 HG3 0.00 0.03 -0.12 -0.04 2.34 2.21 3ij4A1 CYS 344 H 0.02 0.37 -0.03 -0.55 8.50 8.32 3ij4A1 CYS 344 HA -0.00 0.21 0.94 -0.75 4.58 4.97 3ij4A1 CYS 344 HB2 -0.01 -0.04 -0.03 -0.04 2.97 2.84 3ij4A1 CYS 344 HB3 -0.02 -0.01 0.18 -0.04 2.97 3.08 3ij4A1 ALA 345 H -0.04 0.57 0.28 -0.55 8.40 8.67 3ij4A1 ALA 345 HA -0.05 0.05 0.26 -0.75 4.34 3.85 3ij4A1 ALA 345 HB3 -0.29 -0.03 -0.01 -0.04 1.41 1.04 3ij4A1 ASP 346 H 0.04 0.60 0.06 -0.55 8.40 8.55 3ij4A1 ASP 346 HA 0.08 -0.00 0.53 -0.75 4.63 4.48 3ij4A1 ASP 346 HB2 0.10 0.26 0.14 -0.04 2.71 3.16 3ij4A1 ASP 346 HB3 0.08 -0.03 -0.01 -0.04 2.70 2.70 3ij4A1 PRO 347 HA 0.07 0.00 0.38 -0.51 4.44 4.38 3ij4A1 PRO 347 HB2 0.04 0.05 -0.06 -0.04 2.28 2.26 3ij4A1 PRO 347 HB3 0.05 0.01 0.07 -0.04 2.02 2.10 3ij4A1 PRO 347 HG2 0.03 0.21 -0.08 -0.04 2.03 2.14 3ij4A1 PRO 347 HG3 0.03 0.19 -0.12 -0.04 2.03 2.09 3ij4A1 PRO 347 HD2 0.05 -0.01 -0.27 -0.04 3.68 3.40 3ij4A1 PRO 347 HD3 0.05 0.15 0.00 -0.04 3.65 3.81 3ij4A1 ALA 348 H 0.06 0.51 -0.35 -0.55 8.40 8.07 3ij4A1 ALA 348 HA 0.18 0.03 0.47 -0.75 4.34 4.26 3ij4A1 ALA 348 HB3 0.15 0.04 0.04 -0.04 1.41 1.59 3ij4A1 LEU 349 H 0.07 0.55 0.00 -0.55 8.37 8.44 3ij4A1 LEU 349 HA 0.02 0.02 0.61 -0.75 4.35 4.24 3ij4A1 LEU 349 HB2 0.05 0.01 0.15 -0.04 1.64 1.80 3ij4A1 LEU 349 HB3 0.05 0.10 0.17 -0.04 1.64 1.92 3ij4A1 LEU 349 HG 0.03 -0.00 -0.09 -0.04 1.64 1.54 3ij4A1 LEU 349 HD13 0.03 -0.01 0.05 -0.04 0.93 0.95 3ij4A1 LEU 349 HD23 0.13 -0.02 -0.02 -0.04 0.89 0.94 3ij4A1 ASP 350 H 0.06 0.83 0.03 -0.55 8.40 8.77 3ij4A1 ASP 350 HA 0.01 0.03 0.50 -0.75 4.63 4.41 3ij4A1 ASP 350 HB2 0.07 0.03 0.08 -0.04 2.71 2.85 3ij4A1 ASP 350 HB3 0.05 -0.02 -0.04 -0.04 2.70 2.64 3ij4A1 PHE 351 H 0.17 0.51 -0.35 -0.55 8.34 8.12 3ij4A1 PHE 351 HA -0.03 -0.02 0.57 -0.75 4.62 4.40 3ij4A1 PHE 351 HB2 -0.00 0.10 0.16 -0.04 3.15 3.37 3ij4A1 PHE 351 HB3 -0.06 0.21 0.21 -0.04 3.06 3.38 3ij4A1 PHE 351 HD2 -0.11 0.05 -0.04 -0.04 7.28 7.14 3ij4A1 PHE 351 HE2 -0.02 -0.02 -0.02 -0.04 7.38 7.28 3ij4A1 PHE 351 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.24 3ij4A1 LEU 352 H -0.01 0.38 -0.07 -0.55 8.37 8.12 3ij4A1 LEU 352 HA -0.22 -0.06 0.46 -0.75 4.35 3.77 3ij4A1 LEU 352 HB2 -0.10 0.07 0.23 -0.04 1.64 1.79 3ij4A1 LEU 352 HB3 -0.11 0.01 0.00 -0.04 1.64 1.50 3ij4A1 LEU 352 HG -0.64 0.07 0.09 -0.04 1.64 1.11 3ij4A1 LEU 352 HD13 -0.22 -0.01 0.05 -0.04 0.93 0.71 3ij4A1 LEU 352 HD23 -0.28 -0.02 0.03 -0.04 0.89 0.58 3ij4A1 VAL 353 H -0.06 0.49 -0.13 -0.55 8.24 7.99 3ij4A1 VAL 353 HA -0.06 0.15 0.62 -0.75 4.13 4.09 3ij4A1 VAL 353 HB -0.04 -0.02 0.09 -0.04 2.12 2.11 3ij4A1 VAL 353 HG13 -0.02 -0.01 -0.03 -0.04 0.97 0.87 3ij4A1 VAL 353 HG23 -0.03 0.04 -0.06 -0.04 0.95 0.86 3ij4A1 GLU 354 H -0.13 0.14 -0.30 -0.55 8.60 7.76 3ij4A1 GLU 354 HA -0.08 0.23 0.97 -0.75 4.29 4.67 3ij4A1 GLU 354 HB2 -0.05 -0.05 -0.01 -0.04 2.09 1.94 3ij4A1 GLU 354 HB3 -0.04 -0.00 0.00 -0.04 1.99 1.90 3ij4A1 GLU 354 HG2 -0.05 0.34 0.20 -0.04 2.34 2.79 3ij4A1 GLU 354 HG3 -0.04 -0.09 0.06 -0.04 2.34 2.23 3ij4A1 LYS 355 H -0.31 0.27 0.21 -0.55 8.42 8.03 3ij4A1 LYS 355 HA -0.18 0.13 0.59 -0.75 4.32 4.11 3ij4A1 LYS 355 HB2 -0.81 0.04 0.24 -0.04 1.87 1.30 3ij4A1 LYS 355 HB3 -0.42 -0.07 -0.00 -0.04 1.79 1.26 3ij4A1 LYS 355 HG2 -0.05 0.01 -0.01 -0.04 1.46 1.37 3ij4A1 LYS 355 HG3 -0.06 0.00 -0.01 -0.04 1.46 1.35 3ij4A1 LYS 355 HD2 0.36 -0.01 0.02 -0.04 1.69 2.02 3ij4A1 LYS 355 HD3 0.13 -0.03 0.00 -0.04 1.68 1.75 3ij4A1 LYS 355 HE2 0.11 0.02 -0.03 -0.04 2.99 3.05 3ij4A1 LYS 355 HE3 0.16 -0.02 -0.01 -0.04 2.99 3.09 3ij4A1 ASP 356 H -0.66 0.54 0.16 -0.55 8.40 7.89 3ij4A1 ASP 356 HA -0.33 -0.11 0.32 -0.75 4.63 3.75 3ij4A1 ASP 356 HB2 -0.40 0.01 0.06 -0.04 2.71 2.34 3ij4A1 ASP 356 HB3 -0.21 0.29 0.18 -0.04 2.70 2.92 3ij4A1 ASN 357 H -0.04 0.04 0.21 -0.55 8.53 8.20 3ij4A1 ASN 357 HA -0.04 0.27 0.83 -0.75 4.76 5.07 3ij4A1 ASN 357 HB2 0.00 -0.07 0.08 -0.04 2.88 2.86 3ij4A1 ASN 357 HB3 -0.01 -0.02 0.14 -0.04 2.79 2.86 3ij4A1 ASN 357 HD21 -0.02 0.01 0.01 -0.04 7.03 6.99 3ij4A1 ASN 357 HD22 -0.00 -0.08 0.02 -0.04 7.74 7.64 3ij4A1 GLU 358 H 0.04 -0.12 -0.06 -0.55 8.60 7.90 3ij4A1 GLU 358 HA 0.03 0.28 0.70 -0.75 4.29 4.54 3ij4A1 GLU 358 HB2 0.06 -0.01 -0.17 -0.04 2.09 1.93 3ij4A1 GLU 358 HB3 0.13 -0.07 0.08 -0.04 1.99 2.09 3ij4A1 GLU 358 HG2 0.07 0.03 -0.19 -0.04 2.34 2.21 3ij4A1 GLU 358 HG3 0.04 0.05 -0.04 -0.04 2.34 2.35 3ij4A1 TYR 359 H 0.19 -0.05 0.08 -0.55 8.29 7.96 3ij4A1 TYR 359 HA 0.06 0.11 0.23 -0.75 4.56 4.20 3ij4A1 TYR 359 HB2 0.12 -0.03 0.11 -0.04 3.06 3.21 3ij4A1 TYR 359 HB3 0.01 -0.02 0.11 -0.04 2.98 3.04 3ij4A1 TYR 359 HD2 0.10 -0.00 -0.14 -0.04 7.15 7.07 3ij4A1 TYR 359 HE2 0.16 0.01 -0.02 -0.04 6.85 6.96 3ij4A1 CYS 360 H 0.14 0.07 -0.10 -0.55 8.50 8.07 3ij4A1 CYS 360 HA 0.05 0.23 0.88 -0.75 4.58 4.99 3ij4A1 CYS 360 HB2 0.07 -0.02 0.10 -0.04 2.97 3.08 3ij4A1 CYS 360 HB3 0.06 0.03 0.07 -0.04 2.97 3.09 3ij4A1 VAL 361 H -0.00 0.33 -0.15 -0.55 8.24 7.87 3ij4A1 VAL 361 HA 0.00 0.17 0.82 -0.75 4.13 4.37 3ij4A1 VAL 361 HB -0.00 0.02 -0.05 -0.04 2.12 2.05 3ij4A1 VAL 361 HG13 -0.00 -0.01 -0.28 -0.04 0.97 0.64 3ij4A1 VAL 361 HG23 -0.01 0.02 -0.09 -0.04 0.95 0.83 3ij4A1 CYS 362 H 0.01 0.19 0.09 -0.55 8.50 8.24 3ij4A1 CYS 362 HA 0.07 0.14 0.81 -0.75 4.58 4.84 3ij4A1 CYS 362 HB2 0.01 -0.02 0.02 -0.04 2.97 2.93 3ij4A1 CYS 362 HB3 0.06 0.09 -0.01 -0.04 2.97 3.07 3ij4A1 GLU 363 H 0.14 0.08 0.09 -0.55 8.60 8.37 3ij4A1 GLU 363 HA 0.01 0.14 0.66 -0.75 4.29 4.35 3ij4A1 GLU 363 HB2 0.02 -0.02 -0.09 -0.04 2.09 1.95 3ij4A1 GLU 363 HB3 -0.01 0.08 0.04 -0.04 1.99 2.06 3ij4A1 GLU 363 HG2 -0.02 0.04 -0.03 -0.04 2.34 2.29 3ij4A1 GLU 363 HG3 0.02 -0.05 0.00 -0.04 2.34 2.27 3ij4A1 MET 364 H -0.03 0.18 0.14 -0.55 8.47 8.22 3ij4A1 MET 364 HA -0.02 0.08 0.57 -0.75 4.52 4.39 3ij4A1 MET 364 HB2 -0.14 0.09 0.18 -0.04 2.15 2.25 3ij4A1 MET 364 HB3 -0.29 0.13 0.01 -0.04 2.03 1.83 3ij4A1 MET 364 HG2 -0.09 -0.03 0.03 -0.04 2.63 2.50 3ij4A1 MET 364 HG3 -0.21 -0.00 0.02 -0.04 2.56 2.32 3ij4A1 MET 364 HE3 -0.56 -0.00 -0.04 -0.04 2.10 1.46 3ij4A1 PRO 365 HA 0.18 0.21 0.68 -0.51 4.44 5.00 3ij4A1 PRO 365 HB2 0.13 0.13 -0.01 -0.04 2.28 2.49 3ij4A1 PRO 365 HB3 0.30 0.14 0.06 -0.04 2.02 2.47 3ij4A1 PRO 365 HG2 0.01 -0.07 0.11 -0.04 2.03 2.03 3ij4A1 PRO 365 HG3 -0.00 -0.01 -0.09 -0.04 2.03 1.89 3ij4A1 PRO 365 HD2 0.02 0.08 0.15 -0.04 3.68 3.88 3ij4A1 PRO 365 HD3 0.04 0.20 0.24 -0.04 3.65 4.08 3ij4A1 CYS 366 H 0.11 0.24 0.12 -0.55 8.50 8.42 3ij4A1 CYS 366 HA 0.21 0.11 0.49 -0.75 4.58 4.64 3ij4A1 CYS 366 HB2 0.06 0.17 -0.03 -0.04 2.97 3.13 3ij4A1 CYS 366 HB3 0.06 -0.07 0.00 -0.04 2.97 2.92 3ij4A1 ASN 367 H 0.11 0.09 0.04 -0.55 8.53 8.23 3ij4A1 ASN 367 HA 0.04 0.33 0.94 -0.75 4.76 5.32 3ij4A1 ASN 367 HB2 0.05 -0.06 0.16 -0.04 2.88 2.99 3ij4A1 ASN 367 HB3 0.03 0.00 -0.03 -0.04 2.79 2.75 3ij4A1 ASN 367 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.98 3ij4A1 ASN 367 HD22 0.02 -0.00 -0.02 -0.04 7.74 7.70 3ij4A1 VAL 368 H 0.04 0.69 0.29 -0.55 8.24 8.70 3ij4A1 VAL 368 HA 0.04 0.11 0.84 -0.75 4.13 4.37 3ij4A1 VAL 368 HB 0.14 -0.00 0.07 -0.04 2.12 2.29 3ij4A1 VAL 368 HG13 0.03 -0.02 -0.11 -0.04 0.97 0.84 3ij4A1 VAL 368 HG23 0.16 0.01 -0.20 -0.04 0.95 0.87 3ij4A1 THR 369 H -0.01 0.15 0.14 -0.55 8.28 8.02 3ij4A1 THR 369 HA -0.12 0.35 1.13 -0.75 4.39 4.99 3ij4A1 THR 369 HB -0.03 -0.09 0.17 -0.04 4.32 4.34 3ij4A1 THR 369 HG23 -0.37 0.01 -0.14 -0.04 1.22 0.68 3ij4A1 ARG 370 H -0.17 0.71 0.33 -0.55 8.46 8.78 3ij4A1 ARG 370 HA -0.06 0.16 0.95 -0.75 4.34 4.63 3ij4A1 ARG 370 HB2 -0.04 -0.01 -0.02 -0.04 1.90 1.80 3ij4A1 ARG 370 HB3 -0.08 -0.03 0.05 -0.04 1.80 1.71 3ij4A1 ARG 370 HG2 -0.00 -0.00 -0.10 -0.04 1.67 1.53 3ij4A1 ARG 370 HG3 0.01 0.02 0.03 -0.04 1.67 1.69 3ij4A1 ARG 370 HD2 -0.00 0.01 -0.05 -0.04 3.22 3.13 3ij4A1 ARG 370 HD3 -0.02 -0.04 -0.10 -0.04 3.22 3.02 3ij4A1 TYR 371 H 0.09 0.22 0.11 -0.55 8.29 8.15 3ij4A1 TYR 371 HA 0.02 0.33 1.10 -0.75 4.56 5.26 3ij4A1 TYR 371 HB2 -0.01 0.02 0.14 -0.04 3.06 3.17 3ij4A1 TYR 371 HB3 -0.07 0.03 -0.02 -0.04 2.98 2.87 3ij4A1 TYR 371 HD2 0.08 0.06 -0.14 -0.04 7.15 7.11 3ij4A1 TYR 371 HE2 0.16 -0.07 -0.20 -0.04 6.85 6.70 3ij4A1 GLY 372 H 0.03 0.32 0.11 -0.55 8.43 8.34 3ij4A1 GLY 372 HA2 -0.01 0.05 0.64 -0.51 4.01 4.17 3ij4A1 GLY 372 HA3 -0.01 0.00 0.31 -0.51 4.01 3.80 3ij4A1 LYS 373 H -0.07 0.21 0.21 -0.55 8.42 8.22 3ij4A1 LYS 373 HA -0.17 0.33 0.82 -0.75 4.32 4.55 3ij4A1 LYS 373 HB2 -0.32 -0.04 -0.12 -0.04 1.87 1.34 3ij4A1 LYS 373 HB3 -0.25 0.03 -0.09 -0.04 1.79 1.44 3ij4A1 LYS 373 HG2 -0.09 0.23 -0.16 -0.04 1.46 1.39 3ij4A1 LYS 373 HG3 -0.17 -0.04 0.07 -0.04 1.46 1.27 3ij4A1 LYS 373 HD2 -0.60 -0.03 -0.05 -0.04 1.69 0.97 3ij4A1 LYS 373 HD3 -0.40 -0.03 -0.08 -0.04 1.68 1.13 3ij4A1 LYS 373 HE2 -0.03 0.02 0.04 -0.04 2.99 2.99 3ij4A1 LYS 373 HE3 0.07 -0.03 0.02 -0.04 2.99 3.01 3ij4A1 GLU 374 H -0.18 0.71 0.25 -0.55 8.60 8.83 3ij4A1 GLU 374 HA -0.10 0.13 0.94 -0.75 4.29 4.50 3ij4A1 GLU 374 HB2 -0.08 -0.04 0.13 -0.04 2.09 2.06 3ij4A1 GLU 374 HB3 -0.05 0.03 0.03 -0.04 1.99 1.96 3ij4A1 GLU 374 HG2 -0.05 0.06 0.00 -0.04 2.34 2.31 3ij4A1 GLU 374 HG3 -0.06 -0.03 -0.36 -0.04 2.34 1.85 3ij4A1 LEU 375 H -0.10 0.14 0.15 -0.55 8.37 8.01 3ij4A1 LEU 375 HA -0.08 0.38 0.97 -0.75 4.35 4.87 3ij4A1 LEU 375 HB2 -0.11 -0.02 0.11 -0.04 1.64 1.57 3ij4A1 LEU 375 HB3 -0.06 -0.00 -0.02 -0.04 1.64 1.52 3ij4A1 LEU 375 HG -0.15 0.06 -0.03 -0.04 1.64 1.48 3ij4A1 LEU 375 HD13 -0.51 -0.02 -0.19 -0.04 0.93 0.17 3ij4A1 LEU 375 HD23 -0.04 -0.00 -0.03 -0.04 0.89 0.78 3ij4A1 SER 376 H 0.05 0.37 0.35 -0.55 8.46 8.68 3ij4A1 SER 376 HA 0.04 0.09 0.75 -0.75 4.49 4.61 3ij4A1 SER 376 HB2 0.07 0.05 -0.32 -0.04 3.95 3.71 3ij4A1 SER 376 HB3 0.25 -0.10 0.00 -0.04 3.93 4.05 3ij4A1 MET 377 H 0.08 0.20 0.23 -0.55 8.47 8.43 3ij4A1 MET 377 HA 0.14 0.41 1.22 -0.75 4.52 5.54 3ij4A1 MET 377 HB2 -0.03 -0.04 0.05 -0.04 2.15 2.09 3ij4A1 MET 377 HB3 0.04 0.07 0.03 -0.04 2.03 2.13 3ij4A1 MET 377 HG2 -0.14 0.05 -0.12 -0.04 2.63 2.38 3ij4A1 MET 377 HG3 -0.07 -0.14 -0.39 -0.04 2.56 1.92 3ij4A1 MET 377 HE3 -0.92 0.01 -0.07 -0.04 2.10 1.08 3ij4A1 VAL 378 H 0.21 0.62 0.40 -0.55 8.24 8.92 3ij4A1 VAL 378 HA 0.17 0.12 0.39 -0.75 4.13 4.07 3ij4A1 VAL 378 HB 0.13 0.00 0.10 -0.04 2.12 2.31 3ij4A1 VAL 378 HG13 0.16 0.00 0.03 -0.04 0.97 1.12 3ij4A1 VAL 378 HG23 0.27 -0.00 -0.06 -0.04 0.95 1.12 3ij4A1 LYS 379 H 0.09 0.09 0.12 -0.55 8.42 8.16 3ij4A1 LYS 379 HA -0.10 0.24 0.55 -0.75 4.32 4.26 3ij4A1 LYS 379 HB2 0.01 -0.06 0.11 -0.04 1.87 1.89 3ij4A1 LYS 379 HB3 -0.02 -0.09 -0.01 -0.04 1.79 1.63 3ij4A1 LYS 379 HG2 -0.28 0.29 0.09 -0.04 1.46 1.51 3ij4A1 LYS 379 HG3 -0.17 -0.03 0.04 -0.04 1.46 1.26 3ij4A1 LYS 379 HD2 -0.05 -0.16 -0.05 -0.04 1.69 1.39 3ij4A1 LYS 379 HD3 -0.09 0.20 -0.23 -0.04 1.68 1.52 3ij4A1 LYS 379 HE2 -0.08 -0.03 -0.03 -0.04 2.99 2.82 3ij4A1 LYS 379 HE3 -0.14 0.10 0.01 -0.04 2.99 2.92 3ij4A1 ILE 380 H -0.19 0.57 -0.05 -0.55 8.25 8.04 3ij4A1 ILE 380 HA -0.03 -0.06 0.36 -0.75 4.18 3.70 3ij4A1 ILE 380 HB -0.02 -0.02 -0.29 -0.04 1.89 1.52 3ij4A1 ILE 380 HG12 -0.01 0.03 -0.12 -0.04 1.49 1.35 3ij4A1 ILE 380 HG13 0.00 -0.10 0.01 -0.04 1.21 1.08 3ij4A1 ILE 380 HG23 -0.06 0.00 -0.37 -0.04 0.93 0.47 3ij4A1 ILE 380 HD13 -0.00 -0.00 -0.16 -0.04 0.88 0.68 3ij4A1 PRO 381 HA -0.01 0.04 0.25 -0.51 4.44 4.21 3ij4A1 PRO 381 HB2 0.02 -0.00 -0.07 -0.04 2.28 2.19 3ij4A1 PRO 381 HB3 0.02 0.04 -0.03 -0.04 2.02 2.01 3ij4A1 PRO 381 HG2 -0.01 0.00 -0.08 -0.04 2.03 1.90 3ij4A1 PRO 381 HG3 0.01 0.00 -0.05 -0.04 2.03 1.95 3ij4A1 PRO 381 HD2 -0.06 0.13 0.39 -0.04 3.68 4.10 3ij4A1 PRO 381 HD3 -0.05 0.19 -0.16 -0.04 3.65 3.59 3ij4A1 SER 382 H 0.00 0.09 0.04 -0.55 8.46 8.05 3ij4A1 SER 382 HA -0.01 0.25 0.73 -0.75 4.49 4.71 3ij4A1 SER 382 HB2 -0.00 -0.02 0.12 -0.04 3.95 4.01 3ij4A1 SER 382 HB3 0.00 0.15 0.08 -0.04 3.93 4.12 3ij4A1 LYS 383 H -0.00 0.24 0.13 -0.55 8.42 8.24 3ij4A1 LYS 383 HA 0.00 0.11 0.47 -0.75 4.32 4.15 3ij4A1 LYS 383 HB2 -0.00 0.05 0.16 -0.04 1.87 2.04 3ij4A1 LYS 383 HB3 0.00 0.02 0.06 -0.04 1.79 1.82 3ij4A1 LYS 383 HG2 0.00 0.02 -0.01 -0.04 1.46 1.43 3ij4A1 LYS 383 HG3 0.00 -0.01 0.10 -0.04 1.46 1.51 3ij4A1 LYS 383 HD2 -0.00 0.02 0.02 -0.04 1.69 1.69 3ij4A1 LYS 383 HD3 -0.00 0.03 0.04 -0.04 1.68 1.70 3ij4A1 LYS 383 HE2 -0.00 0.04 0.02 -0.04 2.99 3.00 3ij4A1 LYS 383 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.95 3ij4A1 ALA 384 H 0.00 0.08 -0.22 -0.55 8.40 7.71 3ij4A1 ALA 384 HA 0.01 0.17 0.50 -0.75 4.34 4.26 3ij4A1 ALA 384 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 3ij4A1 SER 385 H 0.02 0.31 -0.47 -0.55 8.46 7.77 3ij4A1 SER 385 HA 0.04 0.22 0.89 -0.75 4.49 4.89 3ij4A1 SER 385 HB2 0.03 0.04 0.08 -0.04 3.95 4.06 3ij4A1 SER 385 HB3 -0.01 0.03 -0.17 -0.04 3.93 3.74 3ij4A1 ALA 386 H 0.03 0.34 0.04 -0.55 8.40 8.26 3ij4A1 ALA 386 HA 0.05 0.05 0.35 -0.75 4.34 4.04 3ij4A1 ALA 386 HB3 0.02 0.05 0.06 -0.04 1.41 1.51 3ij4A1 LYS 387 H 0.05 0.16 -0.23 -0.55 8.42 7.85 3ij4A1 LYS 387 HA 0.03 0.05 0.30 -0.75 4.32 3.94 3ij4A1 TYR 388 H 0.17 0.10 -0.32 -0.55 8.29 7.69 3ij4A1 TYR 388 HA -0.01 0.06 0.45 -0.75 4.56 4.31 3ij4A1 TYR 388 HB2 -0.00 -0.00 0.10 -0.04 3.06 3.11 3ij4A1 TYR 388 HB3 0.01 0.15 0.17 -0.04 2.98 3.27 3ij4A1 TYR 388 HD2 0.00 -0.01 -0.04 -0.04 7.15 7.06 3ij4A1 TYR 388 HE2 -0.01 0.02 -0.04 -0.04 6.85 6.77 3ij4A1 LEU 389 H 0.19 0.41 -0.07 -0.55 8.37 8.35 3ij4A1 LEU 389 HA -0.05 0.05 0.38 -0.75 4.35 3.97 3ij4A1 LEU 389 HB2 0.12 0.06 0.08 -0.04 1.64 1.86 3ij4A1 LEU 389 HB3 0.19 0.01 -0.03 -0.04 1.64 1.77 3ij4A1 LEU 389 HG 0.33 -0.02 0.02 -0.04 1.64 1.93 3ij4A1 LEU 389 HD13 0.11 -0.01 -0.08 -0.04 0.93 0.91 3ij4A1 LEU 389 HD23 0.27 0.01 -0.05 -0.04 0.89 1.09 3ij4A1 ALA 390 H 0.04 0.52 -0.15 -0.55 8.40 8.27 3ij4A1 ALA 390 HA 0.05 -0.00 0.36 -0.75 4.34 3.98 3ij4A1 ALA 390 HB3 0.02 0.05 0.02 -0.04 1.41 1.46 3ij4A1 LYS 391 H -0.06 0.53 -0.12 -0.55 8.42 8.21 3ij4A1 LYS 391 HA -0.07 0.00 0.50 -0.75 4.32 4.00 3ij4A1 LYS 391 HB2 -0.06 0.11 0.19 -0.04 1.87 2.06 3ij4A1 LYS 391 HB3 -0.16 0.07 0.11 -0.04 1.79 1.76 3ij4A1 LYS 391 HG2 -0.08 0.01 -0.01 -0.04 1.46 1.34 3ij4A1 LYS 391 HG3 -0.05 -0.04 0.06 -0.04 1.46 1.39 3ij4A1 LYS 391 HD2 -0.02 -0.02 0.00 -0.04 1.69 1.61 3ij4A1 LYS 391 HD3 -0.03 -0.00 -0.00 -0.04 1.68 1.60 3ij4A1 LYS 391 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.93 3ij4A1 LYS 391 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.91 3ij4A1 LYS 392 H -0.31 0.58 0.00 -0.55 8.42 8.14 3ij4A1 LYS 392 HA -0.36 -0.00 0.33 -0.75 4.32 3.54 3ij4A1 LYS 392 HB2 -0.82 -0.00 0.08 -0.04 1.87 1.08 3ij4A1 LYS 392 HB3 -0.53 0.02 0.11 -0.04 1.79 1.34 3ij4A1 LYS 392 HG2 -1.16 0.05 -0.14 -0.04 1.46 0.17 3ij4A1 LYS 392 HG3 -0.48 -0.03 0.07 -0.04 1.46 0.98 3ij4A1 LYS 392 HD2 -0.38 -0.05 -0.04 -0.04 1.69 1.18 3ij4A1 LYS 392 HD3 -0.27 -0.02 -0.05 -0.04 1.68 1.30 3ij4A1 LYS 392 HE2 -0.27 0.06 -0.01 -0.04 2.99 2.73 3ij4A1 LYS 392 HE3 -0.10 -0.03 -0.00 -0.04 2.99 2.82 3ij4A1 TYR 393 H -0.05 0.39 -0.31 -0.55 8.29 7.77 3ij4A1 TYR 393 HA -0.06 0.21 0.88 -0.75 4.56 4.83 3ij4A1 TYR 393 HB2 -0.04 0.01 0.01 -0.04 3.06 3.00 3ij4A1 TYR 393 HB3 -0.04 -0.02 0.11 -0.04 2.98 2.99 3ij4A1 TYR 393 HD2 -0.03 0.08 0.00 -0.04 7.15 7.16 3ij4A1 TYR 393 HE2 0.00 0.01 -0.01 -0.04 6.85 6.81 3ij4A1 ASN 394 H -0.06 0.31 -0.28 -0.55 8.53 7.96 3ij4A1 ASN 394 HA -0.05 0.00 0.35 -0.75 4.76 4.31 3ij4A1 ASN 394 HB2 -0.04 0.01 -0.14 -0.04 2.88 2.67 3ij4A1 ASN 394 HB3 -0.03 0.15 0.08 -0.04 2.79 2.94 3ij4A1 ASN 394 HD21 -0.03 -0.06 0.04 -0.04 7.03 6.93 3ij4A1 ASN 394 HD22 -0.03 0.03 0.06 -0.04 7.74 7.76 3ij4A1 LYS 395 H -0.03 0.82 0.19 -0.55 8.42 8.84 3ij4A1 LYS 395 HA -0.15 0.12 0.91 -0.75 4.32 4.44 3ij4A1 LYS 395 HB2 -0.03 0.06 -0.21 -0.04 1.87 1.64 3ij4A1 LYS 395 HB3 -0.03 -0.03 -0.10 -0.04 1.79 1.59 3ij4A1 LYS 395 HG2 -0.87 -0.10 -0.08 -0.04 1.46 0.37 3ij4A1 LYS 395 HG3 -0.77 -0.10 0.08 -0.04 1.46 0.63 3ij4A1 LYS 395 HD2 -0.19 0.30 -0.40 -0.04 1.69 1.36 3ij4A1 LYS 395 HD3 -0.15 0.03 -0.15 -0.04 1.68 1.37 3ij4A1 LYS 395 HE2 -0.64 -0.12 -0.02 -0.04 2.99 2.17 3ij4A1 LYS 395 HE3 -0.53 -0.07 0.02 -0.04 2.99 2.37 3ij4A1 SER 396 H -0.06 0.12 0.15 -0.55 8.46 8.13 3ij4A1 SER 396 HA 0.01 0.13 0.56 -0.75 4.49 4.44 3ij4A1 SER 396 HB2 0.03 0.15 0.15 -0.04 3.95 4.23 3ij4A1 SER 396 HB3 0.10 -0.01 0.16 -0.04 3.93 4.13 3ij4A1 GLU 397 H 0.03 0.19 0.17 -0.55 8.60 8.44 3ij4A1 GLU 397 HA 0.04 0.15 0.48 -0.75 4.29 4.21 3ij4A1 GLU 397 HB2 0.02 -0.01 0.12 -0.04 2.09 2.17 3ij4A1 GLU 397 HB3 0.02 0.04 -0.03 -0.04 1.99 1.98 3ij4A1 GLU 397 HG2 0.03 0.05 -0.13 -0.04 2.34 2.24 3ij4A1 GLU 397 HG3 0.02 0.04 0.04 -0.04 2.34 2.39 3ij4A1 GLN 398 H 0.04 0.07 -0.08 -0.55 8.47 7.95 3ij4A1 GLN 398 HA 0.01 0.14 0.46 -0.75 4.36 4.21 3ij4A1 GLN 398 HB2 0.04 -0.09 0.08 -0.04 2.15 2.14 3ij4A1 GLN 398 HB3 0.03 0.08 -0.10 -0.04 2.02 1.99 3ij4A1 GLN 398 HG2 0.01 -0.03 0.03 -0.04 2.40 2.37 3ij4A1 GLN 398 HG3 0.01 0.03 0.02 -0.04 2.39 2.41 3ij4A1 GLN 398 HE21 -0.01 0.05 -0.00 -0.04 6.97 6.96 3ij4A1 GLN 398 HE22 -0.00 -0.02 -0.00 -0.04 7.69 7.62 3ij4A1 TYR 399 H 0.16 0.02 -0.37 -0.55 8.29 7.55 3ij4A1 TYR 399 HA -0.03 0.05 0.25 -0.75 4.56 4.09 3ij4A1 TYR 399 HB2 -0.01 -0.10 0.11 -0.04 3.06 3.02 3ij4A1 TYR 399 HB3 -0.01 0.21 0.06 -0.04 2.98 3.21 3ij4A1 TYR 399 HD2 -0.01 0.02 -0.16 -0.04 7.15 6.96 3ij4A1 TYR 399 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.79 3ij4A1 ILE 400 H 0.14 0.40 -0.24 -0.55 8.25 8.00 3ij4A1 ILE 400 HA 0.09 0.01 0.34 -0.75 4.18 3.87 3ij4A1 ILE 400 HB 0.05 0.10 0.09 -0.04 1.89 2.09 3ij4A1 ILE 400 HG12 0.11 0.25 -0.02 -0.04 1.49 1.79 3ij4A1 ILE 400 HG13 0.08 -0.03 -0.12 -0.04 1.21 1.09 3ij4A1 ILE 400 HG23 0.04 -0.00 -0.10 -0.04 0.93 0.83 3ij4A1 ILE 400 HD13 0.13 0.00 -0.19 -0.04 0.88 0.78 3ij4A1 GLY 401 H -0.00 0.35 -0.27 -0.55 8.43 7.96 3ij4A1 GLY 401 HA2 -0.07 0.11 0.46 -0.51 4.01 4.00 3ij4A1 GLY 401 HA3 -0.05 0.01 0.35 -0.51 4.01 3.81 3ij4A1 GLU 402 H -0.11 0.25 -0.51 -0.55 8.60 7.68 3ij4A1 GLU 402 HA -0.12 0.22 0.66 -0.75 4.29 4.30 3ij4A1 GLU 402 HB2 -0.12 0.14 0.02 -0.04 2.09 2.09 3ij4A1 GLU 402 HB3 -0.23 -0.09 -0.05 -0.04 1.99 1.58 3ij4A1 GLU 402 HG2 -0.14 -0.04 0.03 -0.04 2.34 2.15 3ij4A1 GLU 402 HG3 -0.10 0.08 0.01 -0.04 2.34 2.30 3ij4A1 ASN 403 H -0.17 0.19 0.08 -0.55 8.53 8.08 3ij4A1 ASN 403 HA -0.21 0.17 1.02 -0.75 4.76 4.98 3ij4A1 ASN 403 HB2 -0.41 0.17 0.07 -0.04 2.88 2.67 3ij4A1 ASN 403 HB3 -0.24 -0.23 0.11 -0.04 2.79 2.40 3ij4A1 ASN 403 HD21 -0.67 -0.06 -0.08 -0.04 7.03 6.19 3ij4A1 ASN 403 HD22 -0.60 0.41 0.04 -0.04 7.74 7.56 3ij4A1 ILE 404 H -0.09 0.29 0.20 -0.55 8.25 8.10 3ij4A1 ILE 404 HA -0.08 0.37 0.75 -0.75 4.18 4.46 3ij4A1 ILE 404 HB -0.03 0.25 0.23 -0.04 1.89 2.30 3ij4A1 ILE 404 HG12 -0.05 -0.04 -0.05 -0.04 1.49 1.31 3ij4A1 ILE 404 HG13 -0.12 0.06 -0.07 -0.04 1.21 1.04 3ij4A1 ILE 404 HG23 -0.03 -0.05 -0.19 -0.04 0.93 0.62 3ij4A1 ILE 404 HD13 0.01 -0.03 -0.13 -0.04 0.88 0.69 3ij4A1 LEU 405 H -0.08 0.24 0.29 -0.55 8.37 8.27 3ij4A1 LEU 405 HA -0.03 0.20 0.91 -0.75 4.35 4.67 3ij4A1 LEU 405 HB2 -0.05 0.00 -0.30 -0.04 1.64 1.25 3ij4A1 LEU 405 HB3 -0.09 0.08 0.06 -0.04 1.64 1.65 3ij4A1 LEU 405 HG -0.04 0.11 -0.18 -0.04 1.64 1.49 3ij4A1 LEU 405 HD13 -0.07 -0.01 -0.28 -0.04 0.93 0.53 3ij4A1 LEU 405 HD23 -0.14 -0.03 -0.37 -0.04 0.89 0.31 3ij4A1 VAL 406 H -0.04 0.60 0.44 -0.55 8.24 8.69 3ij4A1 VAL 406 HA -0.08 0.31 1.16 -0.75 4.13 4.77 3ij4A1 VAL 406 HB -0.09 -0.07 0.16 -0.04 2.12 2.08 3ij4A1 VAL 406 HG13 -0.09 -0.00 -0.20 -0.04 0.97 0.64 3ij4A1 VAL 406 HG23 -0.03 -0.02 -0.16 -0.04 0.95 0.70 3ij4A1 LEU 407 H -0.09 0.84 0.37 -0.55 8.37 8.95 3ij4A1 LEU 407 HA -0.08 0.20 1.03 -0.75 4.35 4.76 3ij4A1 LEU 407 HB2 -0.11 -0.01 -0.09 -0.04 1.64 1.39 3ij4A1 LEU 407 HB3 -0.09 -0.05 0.09 -0.04 1.64 1.54 3ij4A1 LEU 407 HG 0.02 -0.02 -0.25 -0.04 1.64 1.35 3ij4A1 LEU 407 HD13 0.06 0.03 -0.05 -0.04 0.93 0.93 3ij4A1 LEU 407 HD23 -0.10 -0.01 -0.16 -0.04 0.89 0.58 3ij4A1 ASP 408 H -0.04 0.70 0.31 -0.55 8.40 8.82 3ij4A1 ASP 408 HA 0.09 0.36 1.14 -0.75 4.63 5.47 3ij4A1 ASP 408 HB2 -0.08 0.01 0.10 -0.04 2.71 2.70 3ij4A1 ASP 408 HB3 0.38 -0.06 -0.04 -0.04 2.70 2.94 3ij4A1 ILE 409 H 0.19 0.65 0.26 -0.55 8.25 8.80 3ij4A1 ILE 409 HA -0.02 0.27 1.06 -0.75 4.18 4.74 3ij4A1 ILE 409 HB 0.26 -0.05 0.12 -0.04 1.89 2.17 3ij4A1 ILE 409 HG12 0.06 0.04 -0.08 -0.04 1.49 1.47 3ij4A1 ILE 409 HG13 0.09 -0.09 -0.43 -0.04 1.21 0.74 3ij4A1 ILE 409 HG23 -0.05 0.01 -0.12 -0.04 0.93 0.73 3ij4A1 ILE 409 HD13 0.10 -0.00 -0.15 -0.04 0.88 0.79 3ij4A1 PHE 410 H -0.36 0.72 0.33 -0.55 8.34 8.47 3ij4A1 PHE 410 HA 0.31 0.12 0.55 -0.75 4.62 4.84 3ij4A1 PHE 410 HB2 0.14 0.17 -0.08 -0.04 3.15 3.34 3ij4A1 PHE 410 HB3 0.12 0.09 -0.27 -0.04 3.06 2.96 3ij4A1 PHE 410 HD2 0.10 0.09 -0.51 -0.04 7.28 6.91 3ij4A1 PHE 410 HE2 0.17 -0.03 -0.20 -0.04 7.38 7.28 3ij4A1 PHE 410 HZ 0.06 0.02 -0.20 -0.04 7.32 7.16 3ij4A1 PHE 411 H 0.58 0.26 0.14 -0.55 8.34 8.77 3ij4A1 PHE 411 HA 0.04 0.07 1.00 -0.75 4.62 4.97 3ij4A1 PHE 411 HB2 0.18 0.04 0.05 -0.04 3.15 3.37 3ij4A1 PHE 411 HB3 0.12 0.11 0.03 -0.04 3.06 3.28 3ij4A1 PHE 411 HD2 0.21 0.03 -0.17 -0.04 7.28 7.31 3ij4A1 PHE 411 HE2 0.04 -0.01 -0.16 -0.04 7.38 7.22 3ij4A1 PHE 411 HZ 0.01 0.03 -0.09 -0.04 7.32 7.22 3ij4A1 GLU 412 H 0.16 0.56 0.17 -0.55 8.60 8.94 3ij4A1 GLU 412 HA 0.23 -0.00 0.58 -0.75 4.29 4.35 3ij4A1 GLU 412 HB2 0.10 -0.16 0.09 -0.04 2.09 2.08 3ij4A1 GLU 412 HB3 0.10 0.01 0.03 -0.04 1.99 2.08 3ij4A1 GLU 412 HG2 0.09 0.32 -0.02 -0.04 2.34 2.69 3ij4A1 GLU 412 HG3 0.12 0.02 -0.33 -0.04 2.34 2.11 3ij4A1 ALA 413 H 0.10 0.11 0.08 -0.55 8.40 8.14 3ij4A1 ALA 413 HA 0.09 0.03 0.42 -0.75 4.34 4.12 3ij4A1 ALA 413 HB3 0.05 0.01 0.10 -0.04 1.41 1.53 3ij4A1 LEU 414 H 0.07 0.06 -0.15 -0.55 8.37 7.81 3ij4A1 LEU 414 HA 0.07 0.08 0.40 -0.75 4.35 4.14 3ij4A1 LEU 414 HB2 0.05 -0.01 0.07 -0.04 1.64 1.72 3ij4A1 LEU 414 HB3 0.04 0.04 -0.11 -0.04 1.64 1.58 3ij4A1 LEU 414 HG 0.04 -0.10 -0.05 -0.04 1.64 1.49 3ij4A1 LEU 414 HD13 0.02 0.01 -0.04 -0.04 0.93 0.88 3ij4A1 LEU 414 HD23 0.03 0.03 -0.15 -0.04 0.89 0.76 3ij4A1 ASN 415 H 0.10 0.27 0.14 -0.55 8.53 8.50 3ij4A1 ASN 415 HA 0.23 0.08 0.27 -0.75 4.76 4.58 3ij4A1 ASN 415 HB2 -0.03 -0.08 0.02 -0.04 2.88 2.75 3ij4A1 ASN 415 HB3 0.17 0.24 -0.07 -0.04 2.79 3.09 3ij4A1 ASN 415 HD21 -0.03 0.06 -0.14 -0.04 7.03 6.88 3ij4A1 ASN 415 HD22 -0.09 -0.01 -0.20 -0.04 7.74 7.40 3ij4A1 TYR 416 H 0.15 0.42 0.06 -0.55 8.29 8.37 3ij4A1 TYR 416 HA -0.00 0.27 1.06 -0.75 4.56 5.14 3ij4A1 TYR 416 HB2 -0.04 -0.06 -0.05 -0.04 3.06 2.87 3ij4A1 TYR 416 HB3 -0.02 0.01 0.08 -0.04 2.98 3.02 3ij4A1 TYR 416 HD2 -0.04 0.00 -0.04 -0.04 7.15 7.04 3ij4A1 TYR 416 HE2 -0.04 -0.02 -0.06 -0.04 6.85 6.69 3ij4A1 GLU 417 H -0.42 0.71 0.44 -0.55 8.60 8.78 3ij4A1 GLU 417 HA -0.22 0.38 1.06 -0.75 4.29 4.76 3ij4A1 GLU 417 HB2 -0.08 -0.01 -0.17 -0.04 2.09 1.80 3ij4A1 GLU 417 HB3 -0.14 -0.02 0.07 -0.04 1.99 1.86 3ij4A1 GLU 417 HG2 -0.13 -0.03 -0.36 -0.04 2.34 1.78 3ij4A1 GLU 417 HG3 -0.10 -0.01 -0.22 -0.04 2.34 1.97 3ij4A1 THR 418 H -0.23 0.48 0.30 -0.55 8.28 8.28 3ij4A1 THR 418 HA -0.27 0.24 1.12 -0.75 4.39 4.72 3ij4A1 THR 418 HB -0.12 -0.05 0.21 -0.04 4.32 4.32 3ij4A1 THR 418 HG23 -0.10 -0.00 -0.03 -0.04 1.22 1.05 3ij4A1 ILE 419 H -0.17 0.98 0.34 -0.55 8.25 8.84 3ij4A1 ILE 419 HA -0.10 0.18 0.85 -0.75 4.18 4.36 3ij4A1 ILE 419 HB -0.14 -0.01 0.17 -0.04 1.89 1.87 3ij4A1 ILE 419 HG12 -0.07 -0.01 -0.09 -0.04 1.49 1.28 3ij4A1 ILE 419 HG13 -0.11 -0.08 -0.56 -0.04 1.21 0.41 3ij4A1 ILE 419 HG23 -0.08 -0.01 -0.10 -0.04 0.93 0.71 3ij4A1 ILE 419 HD13 -0.07 -0.00 -0.14 -0.04 0.88 0.63 3ij4A1 GLU 420 H -0.10 0.59 0.13 -0.55 8.60 8.68 3ij4A1 GLU 420 HA -0.19 0.23 1.01 -0.75 4.29 4.59 3ij4A1 GLU 420 HB2 -0.10 -0.05 -0.01 -0.04 2.09 1.89 3ij4A1 GLU 420 HB3 -0.08 -0.01 0.11 -0.04 1.99 1.96 3ij4A1 GLU 420 HG2 -0.11 0.12 -0.32 -0.04 2.34 2.00 3ij4A1 GLU 420 HG3 -0.11 -0.01 -0.01 -0.04 2.34 2.17 3ij4A1 GLN 421 H -0.18 0.49 0.22 -0.55 8.47 8.45 3ij4A1 GLN 421 HA -0.05 0.17 0.79 -0.75 4.36 4.52 3ij4A1 GLN 421 HB2 -0.19 -0.10 0.11 -0.04 2.15 1.94 3ij4A1 GLN 421 HB3 -0.29 0.05 -0.02 -0.04 2.02 1.71 3ij4A1 GLN 421 HG2 -0.19 0.24 0.18 -0.04 2.40 2.59 3ij4A1 GLN 421 HG3 -0.15 -0.05 0.03 -0.04 2.39 2.18 3ij4A1 GLN 421 HE21 0.18 -0.07 -0.22 -0.04 6.97 6.82 3ij4A1 GLN 421 HE22 0.12 0.04 -0.15 -0.04 7.69 7.66 3ij4A1 LYS 422 H -0.01 0.67 0.30 -0.55 8.42 8.83 3ij4A1 LYS 422 HA -0.13 0.11 0.85 -0.75 4.32 4.39 3ij4A1 LYS 422 HB2 -0.02 -0.04 -0.06 -0.04 1.87 1.71 3ij4A1 LYS 422 HB3 -0.05 0.03 -0.02 -0.04 1.79 1.71 3ij4A1 LYS 422 HG2 -0.06 0.01 -0.40 -0.04 1.46 0.97 3ij4A1 LYS 422 HG3 -0.03 -0.02 -0.12 -0.04 1.46 1.24 3ij4A1 LYS 422 HD2 -0.04 -0.02 -0.07 -0.04 1.69 1.51 3ij4A1 LYS 422 HD3 -0.05 -0.00 -0.04 -0.04 1.68 1.54 3ij4A1 LYS 422 HE2 -0.10 -0.01 -0.01 -0.04 2.99 2.83 3ij4A1 LYS 422 HE3 -0.08 0.03 -0.20 -0.04 2.99 2.70 3ij4A1 LYS 423 H -0.23 0.10 0.12 -0.55 8.42 7.85 3ij4A1 LYS 423 HA -0.15 0.18 0.54 -0.75 4.32 4.13 3ij4A1 LYS 423 HB2 -0.21 -0.06 0.08 -0.04 1.87 1.63 3ij4A1 LYS 423 HB3 -0.12 -0.03 -0.09 -0.04 1.79 1.51 3ij4A1 LYS 423 HG2 -1.74 0.09 -0.01 -0.04 1.46 -0.24 3ij4A1 LYS 423 HG3 -0.88 0.02 0.02 -0.04 1.46 0.58 3ij4A1 LYS 423 HD2 -0.43 -0.04 0.03 -0.04 1.69 1.22 3ij4A1 LYS 423 HD3 -0.53 -0.05 -0.00 -0.04 1.68 1.06 3ij4A1 LYS 423 HE2 -2.30 0.03 -0.00 -0.04 2.99 0.68 3ij4A1 LYS 423 HE3 -1.07 0.05 0.01 -0.04 2.99 1.93 3ij4A1 ALA 424 H 0.13 0.56 0.29 -0.55 8.40 8.83 3ij4A1 ALA 424 HA 0.12 0.12 0.61 -0.75 4.34 4.44 3ij4A1 ALA 424 HB3 0.14 0.01 -0.14 -0.04 1.41 1.39 3ij4A1 TYR 425 H 0.25 0.18 -0.05 -0.55 8.29 8.13 3ij4A1 TYR 425 HA 0.17 0.11 0.79 -0.75 4.56 4.88 3ij4A1 TYR 425 HB2 0.23 0.01 -0.16 -0.04 3.06 3.10 3ij4A1 TYR 425 HB3 0.19 0.01 0.13 -0.04 2.98 3.27 3ij4A1 TYR 425 HD2 0.33 0.06 -0.03 -0.04 7.15 7.47 3ij4A1 TYR 425 HE2 0.11 -0.01 -0.01 -0.04 6.85 6.89 3ij4A1 GLU 426 H 0.04 0.15 -0.04 -0.55 8.60 8.19 3ij4A1 GLU 426 HA 0.23 0.17 0.54 -0.75 4.29 4.48 3ij4A1 GLU 426 HB2 0.00 -0.08 0.06 -0.04 2.09 2.04 3ij4A1 GLU 426 HB3 0.06 -0.08 0.12 -0.04 1.99 2.05 3ij4A1 GLU 426 HG2 0.03 0.05 -0.09 -0.04 2.34 2.29 3ij4A1 GLU 426 HG3 0.00 0.05 -0.00 -0.04 2.34 2.35 3ij4A1 VAL 427 H 0.22 0.19 0.17 -0.55 8.24 8.28 3ij4A1 VAL 427 HA -0.05 0.17 0.42 -0.75 4.13 3.93 3ij4A1 VAL 427 HB 0.18 0.08 0.16 -0.04 2.12 2.50 3ij4A1 VAL 427 HG13 0.05 0.00 0.00 -0.04 0.97 0.98 3ij4A1 VAL 427 HG23 -0.15 0.02 0.04 -0.04 0.95 0.81 3ij4A1 ALA 428 H 0.02 0.10 -0.11 -0.55 8.40 7.86 3ij4A1 ALA 428 HA -0.03 0.10 0.43 -0.75 4.34 4.09 3ij4A1 ALA 428 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 3ij4A1 GLY 429 H -0.10 0.11 -0.33 -0.55 8.43 7.56 3ij4A1 GLY 429 HA2 -0.12 0.08 0.41 -0.51 4.01 3.87 3ij4A1 GLY 429 HA3 -0.27 0.08 0.22 -0.51 4.01 3.53 3ij4A1 LEU 430 H -0.18 0.29 -0.38 -0.55 8.37 7.56 3ij4A1 LEU 430 HA 0.10 0.12 0.55 -0.75 4.35 4.37 3ij4A1 LEU 430 HB2 -0.05 0.11 0.11 -0.04 1.64 1.77 3ij4A1 LEU 430 HB3 -0.13 0.05 0.12 -0.04 1.64 1.64 3ij4A1 LEU 430 HG 0.33 0.08 0.05 -0.04 1.64 2.06 3ij4A1 LEU 430 HD13 -0.41 -0.01 0.01 -0.04 0.93 0.48 3ij4A1 LEU 430 HD23 0.18 -0.03 -0.11 -0.04 0.89 0.89 3ij4A1 LEU 431 H -0.06 0.46 -0.00 -0.55 8.37 8.22 3ij4A1 LEU 431 HA -0.01 0.03 0.43 -0.75 4.35 4.04 3ij4A1 LEU 431 HB2 -0.03 0.08 0.16 -0.04 1.64 1.82 3ij4A1 LEU 431 HB3 -0.01 -0.02 0.04 -0.04 1.64 1.61 3ij4A1 LEU 431 HG -0.06 0.19 0.11 -0.04 1.64 1.83 3ij4A1 LEU 431 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.84 3ij4A1 LEU 431 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.82 3ij4A1 GLY 432 H -0.03 0.55 -0.15 -0.55 8.43 8.25 3ij4A1 GLY 432 HA2 -0.00 0.01 0.47 -0.51 4.01 3.98 3ij4A1 GLY 432 HA3 -0.02 0.09 0.29 -0.51 4.01 3.87 3ij4A1 ASP 433 H 0.02 0.29 -0.73 -0.55 8.40 7.43 3ij4A1 ASP 433 HA 0.05 0.15 0.90 -0.75 4.63 4.98 3ij4A1 ASP 433 HB2 0.14 0.18 0.21 -0.04 2.71 3.19 3ij4A1 ASP 433 HB3 0.14 -0.04 -0.02 -0.04 2.70 2.74 3ij4A1 ILE 434 H 0.05 0.65 0.18 -0.55 8.25 8.59 3ij4A1 ILE 434 HA 0.06 0.13 0.73 -0.75 4.18 4.35 3ij4A1 ILE 434 HB 0.04 -0.04 0.08 -0.04 1.89 1.93 3ij4A1 ILE 434 HG12 0.03 -0.01 -0.07 -0.04 1.49 1.40 3ij4A1 ILE 434 HG13 0.03 0.06 0.18 -0.04 1.21 1.44 3ij4A1 ILE 434 HG23 0.07 0.02 0.01 -0.04 0.93 0.99 3ij4A1 ILE 434 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.70 3ij4A1 GLY 435 H 0.03 0.53 -0.07 -0.55 8.43 8.37 3ij4A1 GLY 435 HA2 0.03 0.06 0.62 -0.51 4.01 4.21 3ij4A1 GLY 435 HA3 0.02 0.15 0.33 -0.51 4.01 4.00 3ij4A1 GLY 436 H 0.02 0.31 -0.30 -0.55 8.43 7.91 3ij4A1 GLY 436 HA2 0.01 0.02 0.35 -0.51 4.01 3.89 3ij4A1 GLY 436 HA3 0.01 0.15 0.24 -0.51 4.01 3.91 3ij4A1 GLN 437 H 0.05 -0.03 -1.26 -0.55 8.47 6.68 3ij4A1 GLN 437 HA 0.09 0.12 0.67 -0.75 4.36 4.48 3ij4A1 GLN 437 HB2 0.08 0.26 0.27 -0.04 2.15 2.71 3ij4A1 GLN 437 HB3 0.11 0.01 -0.03 -0.04 2.02 2.06 3ij4A1 GLN 437 HG2 0.18 -0.07 -0.03 -0.04 2.40 2.43 3ij4A1 GLN 437 HG3 0.12 -0.01 0.01 -0.04 2.39 2.47 3ij4A1 GLN 437 HE21 0.06 -0.02 -0.03 -0.04 6.97 6.95 3ij4A1 GLN 437 HE22 0.06 -0.04 0.03 -0.04 7.69 7.71 3ij4A1 MET 438 H 0.07 0.38 -0.11 -0.55 8.47 8.26 3ij4A1 MET 438 HA 0.12 0.03 0.57 -0.75 4.52 4.48 3ij4A1 GLY 439 H 0.04 0.59 -0.06 -0.55 8.43 8.46 3ij4A1 GLY 439 HA2 0.04 0.09 0.15 -0.51 4.01 3.78 3ij4A1 GLY 439 HA3 0.02 0.09 0.23 -0.51 4.01 3.83 3ij4A1 LEU 440 H 0.01 0.26 -1.07 -0.55 8.37 7.03 3ij4A1 LEU 440 HA -0.15 0.14 0.79 -0.75 4.35 4.37 3ij4A1 LEU 440 HB2 -0.14 0.26 -0.06 -0.04 1.64 1.66 3ij4A1 LEU 440 HB3 -0.49 0.12 -0.00 -0.04 1.64 1.23 3ij4A1 LEU 440 HG -0.23 0.06 0.02 -0.04 1.64 1.46 3ij4A1 LEU 440 HD13 -0.87 -0.02 -0.07 -0.04 0.93 -0.06 3ij4A1 LEU 440 HD23 -0.17 -0.02 0.07 -0.04 0.89 0.74 3ij4A1 PHE 441 H 0.11 0.31 0.08 -0.55 8.34 8.29 3ij4A1 PHE 441 HA 0.04 0.15 0.89 -0.75 4.62 4.94 3ij4A1 PHE 441 HB2 -0.05 0.06 0.11 -0.04 3.15 3.23 3ij4A1 PHE 441 HB3 -0.08 0.03 0.10 -0.04 3.06 3.07 3ij4A1 PHE 441 HD2 -0.02 0.12 0.10 -0.04 7.28 7.44 3ij4A1 PHE 441 HE2 -0.01 0.01 -0.02 -0.04 7.38 7.32 3ij4A1 PHE 441 HZ -0.01 0.01 -0.11 -0.04 7.32 7.17 3ij4A1 ILE 442 H 0.12 0.42 0.14 -0.55 8.25 8.38 3ij4A1 ILE 442 HA 0.21 0.15 0.57 -0.75 4.18 4.34 3ij4A1 ILE 442 HB 0.12 -0.01 0.17 -0.04 1.89 2.14 3ij4A1 ILE 442 HG12 0.08 0.25 -0.00 -0.04 1.49 1.77 3ij4A1 ILE 442 HG13 0.07 -0.04 0.02 -0.04 1.21 1.21 3ij4A1 ILE 442 HG23 0.07 0.01 -0.06 -0.04 0.93 0.90 3ij4A1 ILE 442 HD13 0.05 -0.01 0.00 -0.04 0.88 0.88 3ij4A1 GLY 443 H 0.07 -0.16 -0.38 -0.55 8.43 7.42 3ij4A1 GLY 443 HA2 0.04 0.11 0.49 -0.51 4.01 4.14 3ij4A1 GLY 443 HA3 0.02 0.29 0.18 -0.51 4.01 3.99 3ij4A1 ALA 444 H -0.02 0.11 -0.26 -0.55 8.40 7.69 3ij4A1 ALA 444 HA -0.00 0.19 0.89 -0.75 4.34 4.67 3ij4A1 ALA 444 HB3 -0.08 0.14 0.19 -0.04 1.41 1.62 3ij4A1 SER 445 H 0.08 -0.02 -0.19 -0.55 8.46 7.79 3ij4A1 SER 445 HA 0.13 0.17 0.74 -0.75 4.49 4.78 3ij4A1 SER 445 HB2 0.34 0.18 0.05 -0.04 3.95 4.47 3ij4A1 SER 445 HB3 0.19 0.01 -0.08 -0.04 3.93 4.01 3ij4A1 ILE 446 H 0.04 0.16 -0.37 -0.55 8.25 7.53 3ij4A1 ILE 446 HA 0.02 0.10 0.35 -0.75 4.18 3.89 3ij4A1 ILE 446 HB 0.02 0.11 -0.02 -0.04 1.89 1.95 3ij4A1 ILE 446 HG12 0.02 0.01 -0.05 -0.04 1.49 1.43 3ij4A1 ILE 446 HG13 0.04 -0.20 -0.13 -0.04 1.21 0.88 3ij4A1 ILE 446 HG23 0.01 0.01 -0.01 -0.04 0.93 0.90 3ij4A1 ILE 446 HD13 0.02 0.07 0.03 -0.04 0.88 0.95 3ij4A1 LEU 447 H 0.03 0.15 -0.61 -0.55 8.37 7.40 3ij4A1 LEU 447 HA 0.02 0.21 0.77 -0.75 4.35 4.59 3ij4A1 LEU 447 HB2 0.02 0.10 0.00 -0.04 1.64 1.72 3ij4A1 LEU 447 HB3 0.01 0.03 0.08 -0.04 1.64 1.72 3ij4A1 LEU 447 HG 0.01 -0.09 -0.13 -0.04 1.64 1.38 3ij4A1 LEU 447 HD13 -0.00 0.02 0.01 -0.04 0.93 0.91 3ij4A1 LEU 447 HD23 0.00 0.03 -0.09 -0.04 0.89 0.79 3ij4A1 THR 448 H 0.07 0.16 -0.24 -0.55 8.28 7.72 3ij4A1 THR 448 HA 0.10 0.21 0.91 -0.75 4.39 4.86 3ij4A1 THR 448 HB 0.12 0.05 0.07 -0.04 4.32 4.52 3ij4A1 THR 448 HG23 0.18 -0.01 0.07 -0.04 1.22 1.42 3ij4A1 VAL 449 H 0.08 0.42 0.05 -0.55 8.24 8.25 3ij4A1 VAL 449 HA 0.14 0.14 0.67 -0.75 4.13 4.32 3ij4A1 VAL 449 HB 0.01 0.02 0.03 -0.04 2.12 2.15 3ij4A1 VAL 449 HG13 0.02 0.00 0.01 -0.04 0.97 0.96 3ij4A1 VAL 449 HG23 0.04 0.03 0.05 -0.04 0.95 1.03 3ij4A1 LEU 450 H 0.02 0.06 -0.40 -0.55 8.37 7.50 3ij4A1 LEU 450 HA -0.03 0.08 0.48 -0.75 4.35 4.13 3ij4A1 LEU 450 HB2 -0.00 0.28 0.15 -0.04 1.64 2.03 3ij4A1 LEU 450 HB3 -0.00 0.04 -0.09 -0.04 1.64 1.55 3ij4A1 LEU 450 HG -0.02 -0.01 0.05 -0.04 1.64 1.62 3ij4A1 LEU 450 HD13 -0.01 0.00 0.04 -0.04 0.93 0.91 3ij4A1 LEU 450 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.83 3ij4A1 GLU 451 H -0.01 0.02 -0.76 -0.55 8.60 7.30 3ij4A1 GLU 451 HA -0.09 0.19 0.51 -0.75 4.29 4.14 3ij4A1 GLU 451 HB2 -0.01 0.10 0.04 -0.04 2.09 2.18 3ij4A1 GLU 451 HB3 -0.04 -0.03 0.05 -0.04 1.99 1.92 3ij4A1 GLU 451 HG2 -0.02 -0.04 -0.02 -0.04 2.34 2.21 3ij4A1 GLU 451 HG3 -0.04 0.04 -0.02 -0.04 2.34 2.28