============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. TRP 14 1.040 47.672 12.378 105.803 -99.200 -91.000 TRP6 14 1.020 48.942 14.326 105.380 -99.200 -91.000 HIS 23 0.900 51.293 11.766 116.006 -99.200 -91.000 TYR 27 0.840 54.313 20.519 112.678 -99.200 -91.000 PHE 35 1.000 50.703 22.494 105.300 -99.200 -91.000 TYR 36 0.840 50.969 26.645 97.666 -99.200 -91.000 TYR 39 0.840 45.697 14.506 101.471 -99.200 -91.000 TYR 45 0.840 37.794 14.583 93.740 -99.200 -91.000 HIS 46 0.900 32.831 8.281 94.759 -99.200 -91.000 TYR 62 0.840 46.779 22.720 93.653 -99.200 -91.000 TRP 63 1.040 41.577 16.366 96.533 -99.200 -91.000 TRP6 63 1.020 41.383 14.698 98.203 -99.200 -91.000 TYR 72 0.840 39.698 15.296 90.095 -99.200 -91.000 HIS 73 0.900 44.363 22.884 89.283 -99.200 -91.000 HIS 80 0.900 48.406 22.126 80.411 -99.200 -91.000 TRP 81 1.040 47.898 15.708 84.754 -99.200 -91.000 TRP6 81 1.020 50.230 15.924 84.418 -99.200 -91.000 TYR 84 0.840 52.153 17.059 79.540 -99.200 -91.000 HIS 88 0.900 52.422 12.076 70.551 -99.200 -91.000 TRP 89 1.040 46.420 6.967 77.167 -99.200 -91.000 TRP6 89 1.020 47.975 5.522 78.206 -99.200 -91.000 PHE 101 1.000 51.554 -10.057 79.135 -99.200 -91.000 TRP 115 1.040 44.300 10.595 80.117 -99.200 -91.000 TRP6 115 1.020 42.373 11.530 81.116 -99.200 -91.000 TYR 119 0.840 45.169 -4.907 82.871 -99.200 -91.000 HIS 120 0.900 43.523 -6.278 91.707 -99.200 -91.000 PHE 148 1.000 54.343 -6.001 90.368 -99.200 -91.000 TYR 169 0.840 50.305 20.554 85.504 -99.200 -91.000 HIS 173 0.900 48.725 25.642 88.706 -99.200 -91.000 PHE 194 1.000 59.865 8.225 97.451 -99.200 -91.000 HIS 212 0.900 65.668 -4.051 94.286 -99.200 -91.000 TRP 213 1.040 63.568 3.695 92.794 -99.200 -91.000 TRP6 213 1.020 64.171 5.638 93.996 -99.200 -91.000 TYR 214 0.840 66.762 4.917 100.734 -99.200 -91.000 TRP 217 1.040 67.375 3.474 90.730 -99.200 -91.000 TRP6 217 1.020 68.324 4.295 88.724 -99.200 -91.000 HIS 222 0.900 65.779 9.750 96.751 -99.200 -91.000 TYR 223 0.840 64.833 10.571 107.452 -99.200 -91.000 HIS 229 0.900 51.231 3.127 109.496 -99.200 -91.000 HIS 239 0.900 66.790 13.954 107.679 -99.200 -91.000 PHE 240 1.000 64.415 15.529 103.796 -99.200 -91.000 PHE 242 1.000 61.188 20.568 103.385 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tj4A1 MET 1 HA 0.04 -0.04 0.15 -0.75 4.52 3.92 1tj4A1 MET 1 HB2 0.06 -0.03 -0.02 -0.04 2.15 2.12 1tj4A1 MET 1 HB3 0.01 -0.05 0.09 -0.04 2.03 2.04 1tj4A1 MET 1 HG2 0.01 -0.00 0.05 -0.04 2.63 2.65 1tj4A1 MET 1 HG3 0.03 0.04 0.04 -0.04 2.56 2.62 1tj4A1 MET 1 HE3 0.02 -0.00 0.00 -0.04 2.10 2.07 1tj4A1 ARG 2 H 0.16 0.22 0.07 -0.55 8.46 8.36 1tj4A1 ARG 2 HA -0.08 0.15 0.83 -0.75 4.34 4.49 1tj4A1 ARG 2 HB2 -0.41 -0.04 -0.06 -0.04 1.90 1.35 1tj4A1 ARG 2 HB3 -0.22 0.01 -0.36 -0.04 1.80 1.18 1tj4A1 ARG 2 HG2 -0.28 0.16 -0.06 -0.04 1.67 1.44 1tj4A1 ARG 2 HG3 -0.54 -0.04 -0.19 -0.04 1.67 0.87 1tj4A1 ARG 2 HD2 -1.26 -0.12 -0.46 -0.04 3.22 1.35 1tj4A1 ARG 2 HD3 -0.50 -0.01 -0.42 -0.04 3.22 2.25 1tj4A1 GLN 3 H 0.00 0.26 0.22 -0.55 8.47 8.40 1tj4A1 GLN 3 HA 0.06 0.18 0.70 -0.75 4.36 4.54 1tj4A1 GLN 3 HB2 0.10 -0.05 0.20 -0.04 2.15 2.35 1tj4A1 GLN 3 HB3 0.05 -0.01 0.12 -0.04 2.02 2.15 1tj4A1 GLN 3 HG2 0.04 0.04 0.27 -0.04 2.40 2.71 1tj4A1 GLN 3 HG3 0.09 0.05 0.10 -0.04 2.39 2.59 1tj4A1 GLN 3 HE21 0.04 -0.02 0.02 -0.04 6.97 6.96 1tj4A1 GLN 3 HE22 0.02 0.04 0.08 -0.04 7.69 7.79 1tj4A1 LEU 4 H 0.05 0.19 0.00 -0.55 8.37 8.07 1tj4A1 LEU 4 HA -0.07 0.42 0.94 -0.75 4.35 4.89 1tj4A1 LEU 4 HB2 -0.05 0.01 -0.17 -0.04 1.64 1.39 1tj4A1 LEU 4 HB3 0.06 -0.04 0.02 -0.04 1.64 1.63 1tj4A1 LEU 4 HG -0.16 -0.09 -0.49 -0.04 1.64 0.86 1tj4A1 LEU 4 HD13 -1.05 0.09 -0.06 -0.04 0.93 -0.13 1tj4A1 LEU 4 HD23 -0.19 -0.03 -0.17 -0.04 0.89 0.46 1tj4A1 LEU 5 H -0.12 0.74 0.26 -0.55 8.37 8.70 1tj4A1 LEU 5 HA 0.11 0.11 0.86 -0.75 4.35 4.68 1tj4A1 LEU 5 HB2 -0.01 0.06 -0.08 -0.04 1.64 1.57 1tj4A1 LEU 5 HB3 -0.07 -0.09 0.13 -0.04 1.64 1.57 1tj4A1 LEU 5 HG -0.08 0.03 -0.11 -0.04 1.64 1.44 1tj4A1 LEU 5 HD13 -0.12 -0.01 -0.18 -0.04 0.93 0.57 1tj4A1 LEU 5 HD23 -0.06 -0.00 -0.28 -0.04 0.89 0.50 1tj4A1 LEU 6 H 0.10 0.79 0.23 -0.55 8.37 8.94 1tj4A1 LEU 6 HA -0.05 0.20 0.91 -0.75 4.35 4.65 1tj4A1 LEU 6 HB2 -0.00 0.05 -0.01 -0.04 1.64 1.63 1tj4A1 LEU 6 HB3 0.12 -0.11 0.15 -0.04 1.64 1.75 1tj4A1 LEU 6 HG -0.04 0.05 -0.08 -0.04 1.64 1.53 1tj4A1 LEU 6 HD13 0.04 -0.02 -0.12 -0.04 0.93 0.79 1tj4A1 LEU 6 HD23 0.20 -0.00 -0.20 -0.04 0.89 0.84 1tj4A1 ILE 7 H -0.01 0.95 0.41 -0.55 8.25 9.05 1tj4A1 ILE 7 HA -0.03 0.36 1.10 -0.75 4.18 4.85 1tj4A1 ILE 7 HB -0.06 0.03 0.12 -0.04 1.89 1.93 1tj4A1 ILE 7 HG12 -0.09 -0.03 -0.18 -0.04 1.49 1.14 1tj4A1 ILE 7 HG13 -0.07 0.01 -0.56 -0.04 1.21 0.55 1tj4A1 ILE 7 HG23 -0.07 -0.04 -0.16 -0.04 0.93 0.62 1tj4A1 ILE 7 HD13 -0.11 -0.00 -0.15 -0.04 0.88 0.58 1tj4A1 SER 8 H 0.06 0.57 0.42 -0.55 8.46 8.95 1tj4A1 SER 8 HA 0.11 0.16 1.13 -0.75 4.49 5.13 1tj4A1 SER 8 HB2 0.36 0.06 -0.15 -0.04 3.95 4.18 1tj4A1 SER 8 HB3 0.46 0.00 0.00 -0.04 3.93 4.35 1tj4A1 ASP 9 H 0.11 0.48 0.33 -0.55 8.40 8.77 1tj4A1 ASP 9 HA 0.05 0.33 0.55 -0.75 4.63 4.81 1tj4A1 ASP 9 HB2 0.04 0.07 0.25 -0.04 2.71 3.03 1tj4A1 ASP 9 HB3 0.09 -0.03 0.08 -0.04 2.70 2.79 1tj4A1 LEU 10 H 0.03 0.03 0.13 -0.55 8.37 8.01 1tj4A1 LEU 10 HA 0.01 0.20 0.81 -0.75 4.35 4.62 1tj4A1 LEU 10 HB2 -0.01 -0.15 0.21 -0.04 1.64 1.64 1tj4A1 LEU 10 HB3 -0.08 0.05 -0.00 -0.04 1.64 1.57 1tj4A1 LEU 10 HG -0.14 -0.01 -0.09 -0.04 1.64 1.36 1tj4A1 LEU 10 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.86 1tj4A1 LEU 10 HD23 -1.07 0.05 -0.11 -0.04 0.89 -0.29 1tj4A1 ASP 11 H 0.04 0.04 0.14 -0.55 8.40 8.07 1tj4A1 ASP 11 HA 0.07 0.07 0.40 -0.75 4.63 4.41 1tj4A1 ASP 11 HB2 0.05 -0.05 0.11 -0.04 2.71 2.78 1tj4A1 ASP 11 HB3 0.05 0.12 0.02 -0.04 2.70 2.84 1tj4A1 ASN 12 H 0.11 0.24 0.14 -0.55 8.53 8.47 1tj4A1 ASN 12 HA 0.15 0.05 0.40 -0.75 4.76 4.60 1tj4A1 ASN 12 HB2 0.03 0.11 -0.06 -0.04 2.88 2.91 1tj4A1 ASN 12 HB3 -0.02 0.04 0.12 -0.04 2.79 2.89 1tj4A1 ASN 12 HD21 0.03 0.04 -0.09 -0.04 7.03 6.98 1tj4A1 ASN 12 HD22 0.03 -0.02 -0.24 -0.04 7.74 7.47 1tj4A1 THR 13 H 0.12 0.22 -0.91 -0.55 8.28 7.15 1tj4A1 THR 13 HA 0.06 0.12 0.71 -0.75 4.39 4.52 1tj4A1 THR 13 HB 0.16 0.11 -0.18 -0.04 4.32 4.37 1tj4A1 THR 13 HG23 0.15 0.03 -0.27 -0.04 1.22 1.09 1tj4A1 TRP 14 H 0.30 0.39 0.11 -0.55 7.97 8.21 1tj4A1 TRP 14 HA 0.04 0.03 0.43 -0.75 4.62 4.37 1tj4A1 TRP 14 HB2 0.01 0.15 0.10 -0.04 3.23 3.45 1tj4A1 TRP 14 HB3 -0.09 -0.11 0.17 -0.04 3.23 3.16 1tj4A1 TRP 14 HD1 -0.06 -0.06 -0.29 -0.04 7.22 6.77 1tj4A1 TRP 14 HE1 0.06 0.03 -0.04 -0.04 10.20 10.21 1tj4A1 TRP 14 HE3 0.12 -0.03 -0.08 -0.04 7.59 7.56 1tj4A1 TRP 14 HZ2 0.15 0.02 -0.07 -0.04 7.44 7.50 1tj4A1 TRP 14 HZ3 0.07 0.04 -0.13 -0.04 7.13 7.07 1tj4A1 TRP 14 HH2 0.07 0.07 -0.11 -0.04 7.19 7.18 1tj4A1 VAL 15 H 0.23 0.65 0.12 -0.55 8.24 8.69 1tj4A1 VAL 15 HA 0.14 0.15 0.60 -0.75 4.13 4.27 1tj4A1 VAL 15 HB 0.09 -0.11 -0.16 -0.04 2.12 1.89 1tj4A1 VAL 15 HG13 0.05 0.03 -0.09 -0.04 0.97 0.91 1tj4A1 VAL 15 HG23 0.09 0.02 -0.13 -0.04 0.95 0.89 1tj4A1 GLY 16 H 0.01 0.19 -0.07 -0.55 8.43 8.01 1tj4A1 GLY 16 HA2 0.03 0.06 0.34 -0.51 4.01 3.93 1tj4A1 GLY 16 HA3 0.25 0.18 0.68 -0.51 4.01 4.61 1tj4A1 ASP 17 H -0.25 0.22 -0.14 -0.55 8.40 7.68 1tj4A1 ASP 17 HA -0.33 0.25 0.84 -0.75 4.63 4.63 1tj4A1 ASP 17 HB2 -0.78 0.09 -0.02 -0.04 2.71 1.97 1tj4A1 ASP 17 HB3 -0.21 -0.10 0.23 -0.04 2.70 2.58 1tj4A1 GLN 18 H -0.12 0.33 0.03 -0.55 8.47 8.16 1tj4A1 GLN 18 HA -0.07 0.07 0.35 -0.75 4.36 3.96 1tj4A1 GLN 18 HB2 -0.05 0.04 0.12 -0.04 2.15 2.22 1tj4A1 GLN 18 HB3 -0.06 0.01 0.08 -0.04 2.02 2.00 1tj4A1 GLN 18 HG2 -0.02 0.07 0.01 -0.04 2.40 2.42 1tj4A1 GLN 18 HG3 -0.03 0.02 -0.09 -0.04 2.39 2.25 1tj4A1 GLN 18 HE21 0.03 0.30 0.09 -0.04 6.97 7.34 1tj4A1 GLN 18 HE22 -0.00 -0.02 0.05 -0.04 7.69 7.67 1tj4A1 GLN 19 H -0.12 0.08 -0.19 -0.55 8.47 7.69 1tj4A1 GLN 19 HA -0.12 0.16 0.45 -0.75 4.36 4.10 1tj4A1 GLN 19 HB2 -0.07 0.00 0.09 -0.04 2.15 2.13 1tj4A1 GLN 19 HB3 -0.11 -0.00 -0.02 -0.04 2.02 1.85 1tj4A1 GLN 19 HG2 -0.04 0.00 0.04 -0.04 2.40 2.36 1tj4A1 GLN 19 HG3 -0.03 0.04 0.03 -0.04 2.39 2.39 1tj4A1 GLN 19 HE21 0.06 0.04 -0.02 -0.04 6.97 7.00 1tj4A1 GLN 19 HE22 0.08 0.01 -0.02 -0.04 7.69 7.72 1tj4A1 ALA 20 H -0.25 0.06 -0.17 -0.55 8.40 7.50 1tj4A1 ALA 20 HA -1.48 0.10 0.39 -0.75 4.34 2.59 1tj4A1 ALA 20 HB3 -0.12 -0.00 0.09 -0.04 1.41 1.34 1tj4A1 LEU 21 H -0.21 0.57 -0.05 -0.55 8.37 8.13 1tj4A1 LEU 21 HA -0.31 0.02 0.40 -0.75 4.35 3.70 1tj4A1 LEU 21 HB2 -0.06 -0.05 0.11 -0.04 1.64 1.61 1tj4A1 LEU 21 HB3 -0.06 0.13 0.15 -0.04 1.64 1.83 1tj4A1 LEU 21 HG 0.18 -0.06 -0.04 -0.04 1.64 1.68 1tj4A1 LEU 21 HD13 0.17 -0.03 -0.14 -0.04 0.93 0.89 1tj4A1 LEU 21 HD23 0.11 0.04 -0.30 -0.04 0.89 0.70 1tj4A1 GLU 22 H -0.15 0.50 -0.20 -0.55 8.60 8.21 1tj4A1 GLU 22 HA 0.01 0.06 0.42 -0.75 4.29 4.03 1tj4A1 GLU 22 HB2 -0.08 0.03 0.21 -0.04 2.09 2.22 1tj4A1 GLU 22 HB3 -0.00 -0.02 0.02 -0.04 1.99 1.94 1tj4A1 GLU 22 HG2 0.02 0.03 0.05 -0.04 2.34 2.39 1tj4A1 GLU 22 HG3 -0.02 0.06 0.10 -0.04 2.34 2.44 1tj4A1 HIS 23 H -0.32 0.55 -0.03 -0.55 8.41 8.06 1tj4A1 HIS 23 HA 0.01 0.11 0.67 -0.75 4.63 4.66 1tj4A1 HIS 23 HB2 -0.01 -0.00 0.11 -0.04 3.26 3.31 1tj4A1 HIS 23 HB3 -0.01 -0.00 0.08 -0.04 3.20 3.22 1tj4A1 HIS 23 HD2 -0.09 0.08 -0.25 -0.04 6.97 6.67 1tj4A1 HIS 23 HE1 -0.04 -0.06 -0.08 -0.04 7.75 7.53 1tj4A1 LEU 24 H -0.04 0.55 -0.24 -0.55 8.37 8.10 1tj4A1 LEU 24 HA 0.06 0.04 0.49 -0.75 4.35 4.19 1tj4A1 LEU 24 HB2 -0.18 -0.04 0.03 -0.04 1.64 1.41 1tj4A1 LEU 24 HB3 -0.32 0.16 0.22 -0.04 1.64 1.66 1tj4A1 LEU 24 HG -0.44 0.02 -0.36 -0.04 1.64 0.82 1tj4A1 LEU 24 HD13 -0.18 -0.01 -0.04 -0.04 0.93 0.66 1tj4A1 LEU 24 HD23 -1.43 -0.01 -0.01 -0.04 0.89 -0.59 1tj4A1 GLN 25 H 0.00 0.63 0.02 -0.55 8.47 8.59 1tj4A1 GLN 25 HA 0.18 0.01 0.43 -0.75 4.36 4.23 1tj4A1 GLN 25 HB2 0.12 0.12 0.11 -0.04 2.15 2.46 1tj4A1 GLN 25 HB3 0.18 -0.01 0.04 -0.04 2.02 2.19 1tj4A1 GLN 25 HG2 0.55 -0.06 0.03 -0.04 2.40 2.87 1tj4A1 GLN 25 HG3 0.20 0.14 0.10 -0.04 2.39 2.79 1tj4A1 GLN 25 HE21 0.17 0.42 0.07 -0.04 6.97 7.59 1tj4A1 GLN 25 HE22 0.16 -0.01 -0.00 -0.04 7.69 7.80 1tj4A1 GLU 26 H 0.10 0.26 -0.44 -0.55 8.60 7.97 1tj4A1 GLU 26 HA 0.07 0.06 0.47 -0.75 4.29 4.15 1tj4A1 GLU 26 HB2 0.08 0.22 0.20 -0.04 2.09 2.56 1tj4A1 GLU 26 HB3 0.10 0.04 0.04 -0.04 1.99 2.13 1tj4A1 GLU 26 HG2 0.06 -0.04 0.00 -0.04 2.34 2.32 1tj4A1 GLU 26 HG3 0.06 -0.00 0.00 -0.04 2.34 2.36 1tj4A1 TYR 27 H 0.19 0.36 -0.29 -0.55 8.29 7.99 1tj4A1 TYR 27 HA 0.02 0.05 0.42 -0.75 4.56 4.29 1tj4A1 TYR 27 HB2 -0.02 -0.00 0.13 -0.04 3.06 3.13 1tj4A1 TYR 27 HB3 -0.02 0.11 0.23 -0.04 2.98 3.26 1tj4A1 TYR 27 HD2 -0.05 -0.03 -0.05 -0.04 7.15 6.99 1tj4A1 TYR 27 HE2 -0.04 0.00 -0.09 -0.04 6.85 6.69 1tj4A1 LEU 28 H 0.11 0.61 0.01 -0.55 8.37 8.55 1tj4A1 LEU 28 HA -0.26 0.06 0.29 -0.75 4.35 3.69 1tj4A1 LEU 28 HB2 0.17 -0.00 0.03 -0.04 1.64 1.79 1tj4A1 LEU 28 HB3 0.14 -0.01 -0.07 -0.04 1.64 1.66 1tj4A1 LEU 28 HG 0.07 0.12 0.02 -0.04 1.64 1.81 1tj4A1 LEU 28 HD13 0.07 -0.03 -0.13 -0.04 0.93 0.80 1tj4A1 LEU 28 HD23 -0.51 0.00 -0.11 -0.04 0.89 0.23 1tj4A1 GLY 29 H 0.08 0.42 -0.55 -0.55 8.43 7.84 1tj4A1 GLY 29 HA2 0.09 -0.05 0.35 -0.51 4.01 3.89 1tj4A1 GLY 29 HA3 0.06 0.12 0.32 -0.51 4.01 4.00 1tj4A1 ASP 30 H -0.05 0.49 -0.56 -0.55 8.40 7.72 1tj4A1 ASP 30 HA -0.01 0.11 0.77 -0.75 4.63 4.74 1tj4A1 ASP 30 HB2 -0.08 0.17 0.12 -0.04 2.71 2.88 1tj4A1 ASP 30 HB3 -0.03 -0.07 0.18 -0.04 2.70 2.73 1tj4A1 ARG 31 H 0.01 0.53 -0.30 -0.55 8.46 8.15 1tj4A1 ARG 31 HA -0.02 0.09 0.59 -0.75 4.34 4.24 1tj4A1 ARG 31 HB2 0.00 -0.07 0.16 -0.04 1.90 1.96 1tj4A1 ARG 31 HB3 -0.08 0.09 -0.15 -0.04 1.80 1.61 1tj4A1 ARG 31 HG2 -0.07 0.17 -0.05 -0.04 1.67 1.68 1tj4A1 ARG 31 HG3 0.06 -0.08 -0.04 -0.04 1.67 1.57 1tj4A1 ARG 31 HD2 -0.58 -0.04 -0.12 -0.04 3.22 2.43 1tj4A1 ARG 31 HD3 -0.18 0.01 -0.05 -0.04 3.22 2.95 1tj4A1 ARG 32 H 0.00 0.25 -0.06 -0.55 8.46 8.09 1tj4A1 ARG 32 HA -0.19 0.09 0.35 -0.75 4.34 3.83 1tj4A1 ARG 32 HB2 -0.02 0.09 0.14 -0.04 1.90 2.07 1tj4A1 ARG 32 HB3 -0.09 -0.04 0.09 -0.04 1.80 1.72 1tj4A1 ARG 32 HG2 -0.10 -0.02 0.00 -0.04 1.67 1.51 1tj4A1 ARG 32 HG3 -0.24 0.01 -0.16 -0.04 1.67 1.24 1tj4A1 ARG 32 HD2 -0.05 -0.01 -0.01 -0.04 3.22 3.11 1tj4A1 ARG 32 HD3 -0.11 0.01 0.00 -0.04 3.22 3.08 1tj4A1 GLY 33 H -0.12 0.07 -0.32 -0.55 8.43 7.52 1tj4A1 GLY 33 HA2 -0.26 0.13 0.51 -0.51 4.01 3.88 1tj4A1 GLY 33 HA3 -0.14 -0.01 0.30 -0.51 4.01 3.64 1tj4A1 ASN 34 H -0.10 0.68 -0.31 -0.55 8.53 8.26 1tj4A1 ASN 34 HA -0.08 0.15 0.85 -0.75 4.76 4.93 1tj4A1 ASN 34 HB2 0.10 0.27 0.16 -0.04 2.88 3.38 1tj4A1 ASN 34 HB3 0.08 -0.11 0.18 -0.04 2.79 2.90 1tj4A1 ASN 34 HD21 0.01 -0.01 0.01 -0.04 7.03 6.99 1tj4A1 ASN 34 HD22 0.03 0.02 0.03 -0.04 7.74 7.77 1tj4A1 PHE 35 H -0.50 0.42 -0.14 -0.55 8.34 7.56 1tj4A1 PHE 35 HA -0.16 0.06 0.75 -0.75 4.62 4.52 1tj4A1 PHE 35 HB2 -0.06 0.06 -0.02 -0.04 3.15 3.09 1tj4A1 PHE 35 HB3 -0.06 0.01 -0.25 -0.04 3.06 2.72 1tj4A1 PHE 35 HD2 -0.05 0.03 -0.39 -0.04 7.28 6.84 1tj4A1 PHE 35 HE2 -0.03 0.02 -0.22 -0.04 7.38 7.11 1tj4A1 PHE 35 HZ 0.03 -0.06 -0.15 -0.04 7.32 7.10 1tj4A1 TYR 36 H 0.14 0.70 0.42 -0.55 8.29 8.99 1tj4A1 TYR 36 HA -0.12 0.12 0.82 -0.75 4.56 4.64 1tj4A1 TYR 36 HB2 -0.03 -0.03 0.18 -0.04 3.06 3.14 1tj4A1 TYR 36 HB3 0.01 -0.05 0.00 -0.04 2.98 2.90 1tj4A1 TYR 36 HD2 -0.00 -0.02 -0.01 -0.04 7.15 7.07 1tj4A1 TYR 36 HE2 -0.02 0.04 -0.01 -0.04 6.85 6.82 1tj4A1 LEU 37 H -0.02 0.15 0.24 -0.55 8.37 8.20 1tj4A1 LEU 37 HA 0.07 0.32 1.08 -0.75 4.35 5.07 1tj4A1 LEU 37 HB2 0.32 0.09 -0.06 -0.04 1.64 1.95 1tj4A1 LEU 37 HB3 -0.18 -0.04 0.19 -0.04 1.64 1.56 1tj4A1 LEU 37 HG -0.87 -0.10 -0.30 -0.04 1.64 0.33 1tj4A1 LEU 37 HD13 -0.20 0.03 -0.05 -0.04 0.93 0.67 1tj4A1 LEU 37 HD23 -0.31 0.03 -0.20 -0.04 0.89 0.37 1tj4A1 ALA 38 H -0.15 0.88 0.40 -0.55 8.40 8.98 1tj4A1 ALA 38 HA -0.32 0.31 0.95 -0.75 4.34 4.53 1tj4A1 ALA 38 HB3 -0.10 -0.01 -0.12 -0.04 1.41 1.14 1tj4A1 TYR 39 H -0.40 0.43 0.26 -0.55 8.29 8.02 1tj4A1 TYR 39 HA -0.24 0.28 0.92 -0.75 4.56 4.76 1tj4A1 TYR 39 HB2 -0.44 -0.02 0.22 -0.04 3.06 2.78 1tj4A1 TYR 39 HB3 -0.18 -0.12 0.00 -0.04 2.98 2.64 1tj4A1 TYR 39 HD2 -1.10 0.03 -0.04 -0.04 7.15 5.99 1tj4A1 TYR 39 HE2 -1.66 0.09 -0.10 -0.04 6.85 5.13 1tj4A1 ALA 40 H 0.05 0.54 0.04 -0.55 8.40 8.48 1tj4A1 ALA 40 HA 0.06 0.31 0.96 -0.75 4.34 4.91 1tj4A1 ALA 40 HB3 -0.02 -0.01 -0.02 -0.04 1.41 1.33 1tj4A1 THR 41 H 0.14 0.50 0.12 -0.55 8.28 8.49 1tj4A1 THR 41 HA 0.06 0.13 1.05 -0.75 4.39 4.88 1tj4A1 THR 41 HB 0.08 0.02 0.02 -0.04 4.32 4.39 1tj4A1 THR 41 HG23 0.18 0.08 -0.08 -0.04 1.22 1.36 1tj4A1 GLY 42 H 0.06 0.09 0.23 -0.55 8.43 8.26 1tj4A1 GLY 42 HA2 0.07 0.04 0.78 -0.51 4.01 4.40 1tj4A1 GLY 42 HA3 0.06 0.07 0.33 -0.51 4.01 3.96 1tj4A1 ARG 43 H 0.07 -0.10 0.01 -0.55 8.46 7.89 1tj4A1 ARG 43 HA 0.06 0.17 0.50 -0.75 4.34 4.32 1tj4A1 ARG 43 HB2 0.06 -0.05 -0.01 -0.04 1.90 1.86 1tj4A1 ARG 43 HB3 0.03 0.06 -0.05 -0.04 1.80 1.79 1tj4A1 ARG 43 HG2 0.03 0.10 -0.00 -0.04 1.67 1.76 1tj4A1 ARG 43 HG3 0.05 -0.11 0.03 -0.04 1.67 1.59 1tj4A1 ARG 43 HD2 0.04 -0.14 0.03 -0.04 3.22 3.10 1tj4A1 ARG 43 HD3 0.02 0.12 -0.16 -0.04 3.22 3.16 1tj4A1 SER 44 H 0.05 0.15 0.17 -0.55 8.46 8.28 1tj4A1 SER 44 HA 0.12 0.17 0.48 -0.75 4.49 4.51 1tj4A1 SER 44 HB2 0.09 0.00 0.12 -0.04 3.95 4.13 1tj4A1 SER 44 HB3 0.07 0.30 0.15 -0.04 3.93 4.41 1tj4A1 TYR 45 H 0.17 0.26 0.12 -0.55 8.29 8.29 1tj4A1 TYR 45 HA -0.31 0.07 0.31 -0.75 4.56 3.88 1tj4A1 TYR 45 HB2 -0.68 0.07 0.08 -0.04 3.06 2.49 1tj4A1 TYR 45 HB3 -0.38 -0.01 0.10 -0.04 2.98 2.65 1tj4A1 TYR 45 HD2 -0.67 -0.03 -0.07 -0.04 7.15 6.34 1tj4A1 TYR 45 HE2 -1.09 0.06 -0.08 -0.04 6.85 5.70 1tj4A1 HIS 46 H 0.05 0.13 -0.18 -0.55 8.41 7.87 1tj4A1 HIS 46 HA -0.38 0.14 0.38 -0.75 4.63 4.01 1tj4A1 HIS 46 HB2 -0.06 0.05 0.08 -0.04 3.26 3.30 1tj4A1 HIS 46 HB3 -0.07 -0.03 0.03 -0.04 3.20 3.09 1tj4A1 HIS 46 HD2 -0.05 0.04 0.00 -0.04 6.97 6.91 1tj4A1 HIS 46 HE1 -0.06 0.02 -0.05 -0.04 7.75 7.62 1tj4A1 SER 47 H 0.01 0.07 -0.31 -0.55 8.46 7.69 1tj4A1 SER 47 HA 0.03 0.11 0.45 -0.75 4.49 4.32 1tj4A1 SER 47 HB2 0.03 0.04 0.10 -0.04 3.95 4.08 1tj4A1 SER 47 HB3 0.01 -0.04 0.11 -0.04 3.93 3.96 1tj4A1 ALA 48 H -0.18 0.61 -0.23 -0.55 8.40 8.06 1tj4A1 ALA 48 HA -0.02 -0.06 0.43 -0.75 4.34 3.94 1tj4A1 ALA 48 HB3 -0.04 0.03 -0.02 -0.04 1.41 1.34 1tj4A1 ARG 49 H -0.67 0.64 -0.10 -0.55 8.46 7.78 1tj4A1 ARG 49 HA -0.45 0.05 0.37 -0.75 4.34 3.55 1tj4A1 ARG 49 HB2 -0.72 0.10 0.15 -0.04 1.90 1.38 1tj4A1 ARG 49 HB3 -0.49 0.00 -0.03 -0.04 1.80 1.24 1tj4A1 ARG 49 HG2 -1.88 0.04 0.02 -0.04 1.67 -0.19 1tj4A1 ARG 49 HG3 -1.12 -0.02 -0.04 -0.04 1.67 0.45 1tj4A1 ARG 49 HD2 -0.38 0.02 -0.00 -0.04 3.22 2.81 1tj4A1 ARG 49 HD3 -0.72 -0.04 -0.02 -0.04 3.22 2.39 1tj4A1 GLU 50 H -0.25 0.31 -0.37 -0.55 8.60 7.74 1tj4A1 GLU 50 HA -0.14 0.09 0.46 -0.75 4.29 3.94 1tj4A1 GLU 50 HB2 -0.10 0.11 0.18 -0.04 2.09 2.24 1tj4A1 GLU 50 HB3 -0.04 -0.01 0.07 -0.04 1.99 1.97 1tj4A1 GLU 50 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 1tj4A1 GLU 50 HG3 -0.03 -0.02 -0.00 -0.04 2.34 2.24 1tj4A1 LEU 51 H -0.07 0.47 -0.07 -0.55 8.37 8.16 1tj4A1 LEU 51 HA -0.01 -0.01 0.36 -0.75 4.35 3.94 1tj4A1 LEU 51 HB2 -0.01 0.01 0.15 -0.04 1.64 1.75 1tj4A1 LEU 51 HB3 -0.01 0.19 0.15 -0.04 1.64 1.93 1tj4A1 LEU 51 HG -0.01 0.02 -0.20 -0.04 1.64 1.41 1tj4A1 LEU 51 HD13 0.01 -0.02 0.03 -0.04 0.93 0.91 1tj4A1 LEU 51 HD23 -0.00 -0.03 -0.04 -0.04 0.89 0.77 1tj4A1 GLN 52 H -0.02 0.47 -0.38 -0.55 8.47 8.00 1tj4A1 GLN 52 HA 0.04 -0.18 0.39 -0.75 4.36 3.85 1tj4A1 GLN 52 HB2 0.25 -0.03 0.04 -0.04 2.15 2.36 1tj4A1 GLN 52 HB3 0.04 0.21 0.11 -0.04 2.02 2.33 1tj4A1 GLN 52 HG2 0.07 0.02 -0.30 -0.04 2.40 2.15 1tj4A1 GLN 52 HG3 0.12 0.07 0.03 -0.04 2.39 2.56 1tj4A1 GLN 52 HE21 0.26 -0.07 -0.14 -0.04 6.97 6.98 1tj4A1 GLN 52 HE22 0.16 0.47 -0.26 -0.04 7.69 8.02 1tj4A1 LYS 53 H -0.04 0.43 -0.19 -0.55 8.42 8.07 1tj4A1 LYS 53 HA 0.00 0.05 0.46 -0.75 4.32 4.08 1tj4A1 LYS 53 HB2 -0.04 0.10 0.20 -0.04 1.87 2.09 1tj4A1 LYS 53 HB3 -0.02 -0.04 0.03 -0.04 1.79 1.72 1tj4A1 LYS 53 HG2 -0.04 -0.03 0.04 -0.04 1.46 1.39 1tj4A1 LYS 53 HG3 -0.06 0.07 0.09 -0.04 1.46 1.52 1tj4A1 LYS 53 HD2 -0.10 -0.04 0.06 -0.04 1.69 1.56 1tj4A1 LYS 53 HD3 -0.06 -0.04 0.01 -0.04 1.68 1.55 1tj4A1 LYS 53 HE2 -0.09 -0.01 -0.03 -0.04 2.99 2.82 1tj4A1 LYS 53 HE3 -0.15 0.06 -0.06 -0.04 2.99 2.80 1tj4A1 GLN 54 H -0.01 0.44 -0.09 -0.55 8.47 8.26 1tj4A1 GLN 54 HA 0.00 0.03 0.40 -0.75 4.36 4.04 1tj4A1 GLN 54 HB2 -0.01 -0.03 0.06 -0.04 2.15 2.14 1tj4A1 GLN 54 HB3 -0.00 0.04 0.22 -0.04 2.02 2.24 1tj4A1 GLN 54 HG2 0.01 0.01 -0.25 -0.04 2.40 2.13 1tj4A1 GLN 54 HG3 0.00 0.00 -0.01 -0.04 2.39 2.34 1tj4A1 GLN 54 HE21 0.01 -0.05 -0.02 -0.04 6.97 6.87 1tj4A1 GLN 54 HE22 0.01 0.01 -0.04 -0.04 7.69 7.62 1tj4A1 VAL 55 H 0.02 0.60 0.05 -0.55 8.24 8.36 1tj4A1 VAL 55 HA 0.02 0.19 0.79 -0.75 4.13 4.38 1tj4A1 VAL 55 HB 0.04 -0.07 0.04 -0.04 2.12 2.10 1tj4A1 VAL 55 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.87 1tj4A1 VAL 55 HG23 0.05 0.04 -0.26 -0.04 0.95 0.74 1tj4A1 GLY 56 H 0.03 0.39 -0.26 -0.55 8.43 8.05 1tj4A1 GLY 56 HA2 0.05 0.15 0.32 -0.51 4.01 4.02 1tj4A1 GLY 56 HA3 0.05 0.03 0.46 -0.51 4.01 4.04 1tj4A1 LEU 57 H 0.06 0.06 0.11 -0.55 8.37 8.05 1tj4A1 LEU 57 HA 0.16 0.02 0.39 -0.75 4.35 4.16 1tj4A1 LEU 57 HB2 0.05 -0.03 0.01 -0.04 1.64 1.64 1tj4A1 LEU 57 HB3 -0.18 0.10 -0.06 -0.04 1.64 1.46 1tj4A1 LEU 57 HG -0.03 -0.02 -0.16 -0.04 1.64 1.39 1tj4A1 LEU 57 HD13 -0.40 -0.02 -0.10 -0.04 0.93 0.37 1tj4A1 LEU 57 HD23 -0.12 -0.00 -0.16 -0.04 0.89 0.56 1tj4A1 MET 58 H 0.26 0.03 0.11 -0.55 8.47 8.32 1tj4A1 MET 58 HA 0.11 0.08 0.42 -0.75 4.52 4.38 1tj4A1 MET 58 HB2 0.12 0.06 0.05 -0.04 2.15 2.33 1tj4A1 MET 58 HB3 0.23 -0.00 0.09 -0.04 2.03 2.31 1tj4A1 MET 58 HG2 0.31 -0.14 -0.02 -0.04 2.63 2.74 1tj4A1 MET 58 HG3 0.06 0.11 -0.39 -0.04 2.56 2.30 1tj4A1 MET 58 HE3 0.21 0.04 -0.11 -0.04 2.10 2.20 1tj4A1 GLU 59 H 0.04 0.09 0.11 -0.55 8.60 8.29 1tj4A1 GLU 59 HA 0.03 0.06 0.37 -0.75 4.29 3.99 1tj4A1 GLU 59 HB2 0.05 -0.03 0.11 -0.04 2.09 2.18 1tj4A1 GLU 59 HB3 -0.02 -0.02 0.11 -0.04 1.99 2.02 1tj4A1 GLU 59 HG2 0.03 -0.05 -0.02 -0.04 2.34 2.25 1tj4A1 GLU 59 HG3 -0.02 0.28 -0.17 -0.04 2.34 2.39 1tj4A1 PRO 60 HA -0.47 0.09 0.58 -0.51 4.44 4.12 1tj4A1 PRO 60 HB2 -0.95 0.14 0.03 -0.04 2.28 1.47 1tj4A1 PRO 60 HB3 -1.77 -0.05 -0.06 -0.04 2.02 0.09 1tj4A1 PRO 60 HG2 -1.39 0.04 -0.22 -0.04 2.03 0.42 1tj4A1 PRO 60 HG3 -2.33 -0.10 -0.03 -0.04 2.03 -0.47 1tj4A1 PRO 60 HD2 -0.18 0.03 0.13 -0.04 3.68 3.62 1tj4A1 PRO 60 HD3 -0.44 0.26 0.13 -0.04 3.65 3.56 1tj4A1 ASP 61 H -0.28 0.52 0.40 -0.55 8.40 8.50 1tj4A1 ASP 61 HA -0.25 0.11 0.66 -0.75 4.63 4.38 1tj4A1 ASP 61 HB2 0.13 0.03 0.22 -0.04 2.71 3.04 1tj4A1 ASP 61 HB3 -0.13 -0.01 0.10 -0.04 2.70 2.62 1tj4A1 TYR 62 H -0.18 0.38 0.32 -0.55 8.29 8.26 1tj4A1 TYR 62 HA -0.05 0.38 0.91 -0.75 4.56 5.05 1tj4A1 TYR 62 HB2 -0.21 -0.08 -0.05 -0.04 3.06 2.68 1tj4A1 TYR 62 HB3 -0.20 -0.05 -0.03 -0.04 2.98 2.65 1tj4A1 TYR 62 HD2 -0.44 -0.05 -0.16 -0.04 7.15 6.46 1tj4A1 TYR 62 HE2 -0.34 -0.01 -0.05 -0.04 6.85 6.40 1tj4A1 TRP 63 H 0.35 0.48 0.26 -0.55 7.97 8.51 1tj4A1 TRP 63 HA 0.08 0.12 0.98 -0.75 4.62 5.05 1tj4A1 TRP 63 HB2 0.23 -0.04 0.20 -0.04 3.23 3.58 1tj4A1 TRP 63 HB3 0.21 -0.08 0.01 -0.04 3.23 3.33 1tj4A1 TRP 63 HD1 0.10 0.14 -0.22 -0.04 7.22 7.20 1tj4A1 TRP 63 HE1 0.07 0.10 -0.14 -0.04 10.20 10.18 1tj4A1 TRP 63 HE3 0.11 -0.07 -0.05 -0.04 7.59 7.54 1tj4A1 TRP 63 HZ2 0.01 0.07 -0.08 -0.04 7.44 7.39 1tj4A1 TRP 63 HZ3 -0.05 -0.10 -0.13 -0.04 7.13 6.81 1tj4A1 TRP 63 HH2 -0.03 0.02 -0.15 -0.04 7.19 7.00 1tj4A1 LEU 64 H 0.15 0.80 0.19 -0.55 8.37 8.96 1tj4A1 LEU 64 HA 0.07 0.16 0.84 -0.75 4.35 4.67 1tj4A1 LEU 64 HB2 0.02 -0.12 0.22 -0.04 1.64 1.73 1tj4A1 LEU 64 HB3 -0.02 0.02 0.03 -0.04 1.64 1.62 1tj4A1 LEU 64 HG -0.06 -0.02 -0.28 -0.04 1.64 1.24 1tj4A1 LEU 64 HD13 -0.14 0.00 -0.23 -0.04 0.93 0.52 1tj4A1 LEU 64 HD23 -0.16 0.03 -0.29 -0.04 0.89 0.43 1tj4A1 THR 65 H 0.28 0.70 0.11 -0.55 8.28 8.81 1tj4A1 THR 65 HA 0.20 0.09 0.78 -0.75 4.39 4.70 1tj4A1 THR 65 HB 0.20 0.09 0.07 -0.04 4.32 4.64 1tj4A1 THR 65 HG23 0.34 -0.03 -0.17 -0.04 1.22 1.32 1tj4A1 ALA 66 H 0.14 0.60 -0.15 -0.55 8.40 8.44 1tj4A1 ALA 66 HA 0.10 0.25 0.12 -0.75 4.34 4.06 1tj4A1 ALA 66 HB3 0.15 0.01 -0.11 -0.04 1.41 1.41 1tj4A1 VAL 67 H 0.09 0.49 0.13 -0.55 8.24 8.40 1tj4A1 VAL 67 HA 0.05 -0.02 0.13 -0.75 4.13 3.54 1tj4A1 VAL 67 HB 0.06 0.25 -0.03 -0.04 2.12 2.36 1tj4A1 VAL 67 HG13 0.03 -0.02 0.08 -0.04 0.97 1.02 1tj4A1 VAL 67 HG23 0.06 -0.04 -0.18 -0.04 0.95 0.75 1tj4A1 GLY 68 H 0.10 0.17 -0.66 -0.55 8.43 7.49 1tj4A1 GLY 68 HA2 0.07 -0.15 0.07 -0.51 4.01 3.49 1tj4A1 GLY 68 HA3 0.10 0.18 0.25 -0.51 4.01 4.03 1tj4A1 SER 69 H 0.13 0.37 -0.36 -0.55 8.46 8.06 1tj4A1 SER 69 HA 0.02 0.17 0.58 -0.75 4.49 4.50 1tj4A1 SER 69 HB2 0.12 -0.12 -0.03 -0.04 3.95 3.88 1tj4A1 SER 69 HB3 0.05 0.12 -0.05 -0.04 3.93 4.01 1tj4A1 GLU 70 H 0.17 0.37 -0.23 -0.55 8.60 8.36 1tj4A1 GLU 70 HA 0.00 0.16 0.78 -0.75 4.29 4.48 1tj4A1 GLU 70 HB2 0.27 -0.09 -0.09 -0.04 2.09 2.14 1tj4A1 GLU 70 HB3 0.20 -0.04 -0.09 -0.04 1.99 2.03 1tj4A1 GLU 70 HG2 0.12 0.08 0.00 -0.04 2.34 2.50 1tj4A1 GLU 70 HG3 0.29 0.03 -0.41 -0.04 2.34 2.21 1tj4A1 ILE 71 H -0.02 0.19 0.10 -0.55 8.25 7.97 1tj4A1 ILE 71 HA 0.03 0.30 1.03 -0.75 4.18 4.79 1tj4A1 ILE 71 HB -0.29 -0.07 0.14 -0.04 1.89 1.62 1tj4A1 ILE 71 HG12 -0.34 -0.02 -0.07 -0.04 1.49 1.02 1tj4A1 ILE 71 HG13 -0.62 0.02 -0.23 -0.04 1.21 0.34 1tj4A1 ILE 71 HG23 -0.16 0.01 -0.19 -0.04 0.93 0.55 1tj4A1 ILE 71 HD13 -1.37 0.01 -0.03 -0.04 0.88 -0.55 1tj4A1 TYR 72 H 0.28 0.57 0.34 -0.55 8.29 8.92 1tj4A1 TYR 72 HA 0.06 0.16 0.95 -0.75 4.56 4.98 1tj4A1 TYR 72 HB2 0.11 -0.08 0.16 -0.04 3.06 3.22 1tj4A1 TYR 72 HB3 -0.16 0.19 -0.10 -0.04 2.98 2.87 1tj4A1 TYR 72 HD2 -0.21 0.09 -0.18 -0.04 7.15 6.82 1tj4A1 TYR 72 HE2 -0.11 -0.02 -0.07 -0.04 6.85 6.61 1tj4A1 HIS 73 H 0.31 0.62 0.21 -0.55 8.41 9.00 1tj4A1 HIS 73 HA -0.10 0.23 0.73 -0.75 4.63 4.73 1tj4A1 HIS 73 HB2 0.01 -0.05 0.07 -0.04 3.26 3.25 1tj4A1 HIS 73 HB3 -0.02 0.06 0.18 -0.04 3.20 3.38 1tj4A1 HIS 73 HD2 -0.01 -0.02 -0.11 -0.04 6.97 6.78 1tj4A1 HIS 73 HE1 -0.82 0.06 -0.03 -0.04 7.75 6.91 1tj4A1 PRO 74 HA 0.08 0.10 0.42 -0.51 4.44 4.53 1tj4A1 PRO 74 HB2 0.01 -0.03 0.09 -0.04 2.28 2.31 1tj4A1 PRO 74 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 1tj4A1 PRO 74 HG2 -0.10 0.03 0.14 -0.04 2.03 2.06 1tj4A1 PRO 74 HG3 -0.12 0.19 0.16 -0.04 2.03 2.22 1tj4A1 PRO 74 HD2 -0.02 0.02 0.25 -0.04 3.68 3.89 1tj4A1 PRO 74 HD3 -0.38 0.30 0.32 -0.04 3.65 3.85 1tj4A1 GLU 75 H 0.06 0.10 -0.13 -0.55 8.60 8.08 1tj4A1 GLU 75 HA 0.02 0.07 0.36 -0.75 4.29 3.99 1tj4A1 GLY 76 H 0.08 0.21 -0.60 -0.55 8.43 7.58 1tj4A1 GLY 76 HA2 0.08 0.04 0.21 -0.51 4.01 3.84 1tj4A1 GLY 76 HA3 0.02 0.17 0.87 -0.51 4.01 4.56 1tj4A1 LEU 77 H -0.06 0.11 0.14 -0.55 8.37 8.02 1tj4A1 LEU 77 HA -0.61 0.17 0.53 -0.75 4.35 3.68 1tj4A1 LEU 77 HB2 -0.33 -0.02 0.12 -0.04 1.64 1.37 1tj4A1 LEU 77 HB3 -0.12 -0.00 0.08 -0.04 1.64 1.56 1tj4A1 LEU 77 HG -0.19 0.02 -0.29 -0.04 1.64 1.13 1tj4A1 LEU 77 HD13 -0.53 0.04 0.01 -0.04 0.93 0.42 1tj4A1 LEU 77 HD23 0.01 0.00 -0.04 -0.04 0.89 0.82 1tj4A1 ASP 78 H -0.16 0.57 0.35 -0.55 8.40 8.61 1tj4A1 ASP 78 HA -0.11 0.13 0.67 -0.75 4.63 4.56 1tj4A1 ASP 78 HB2 0.24 0.11 0.11 -0.04 2.71 3.13 1tj4A1 ASP 78 HB3 0.06 -0.06 0.30 -0.04 2.70 2.95 1tj4A1 GLN 79 H -0.04 0.34 0.19 -0.55 8.47 8.41 1tj4A1 GLN 79 HA -0.04 0.07 0.39 -0.75 4.36 4.03 1tj4A1 GLN 79 HB2 -0.01 0.09 0.10 -0.04 2.15 2.28 1tj4A1 GLN 79 HB3 0.01 0.03 0.06 -0.04 2.02 2.07 1tj4A1 GLN 79 HG2 0.02 0.05 0.01 -0.04 2.40 2.44 1tj4A1 GLN 79 HG3 0.02 0.00 -0.01 -0.04 2.39 2.36 1tj4A1 GLN 79 HE21 0.10 0.03 -0.02 -0.04 6.97 7.03 1tj4A1 GLN 79 HE22 0.04 0.01 0.03 -0.04 7.69 7.72 1tj4A1 HIS 80 H 0.11 0.09 -0.21 -0.55 8.41 7.85 1tj4A1 HIS 80 HA 0.00 0.14 0.47 -0.75 4.63 4.49 1tj4A1 HIS 80 HB2 0.03 0.04 0.07 -0.04 3.26 3.37 1tj4A1 HIS 80 HB3 0.09 -0.05 0.07 -0.04 3.20 3.27 1tj4A1 HIS 80 HD2 0.02 -0.00 0.03 -0.04 6.97 6.97 1tj4A1 HIS 80 HE1 -0.02 0.05 -0.06 -0.04 7.75 7.67 1tj4A1 TRP 81 H 0.10 0.08 -0.16 -0.55 7.97 7.44 1tj4A1 TRP 81 HA -0.59 0.12 0.41 -0.75 4.62 3.80 1tj4A1 TRP 81 HB2 -0.50 -0.03 0.11 -0.04 3.23 2.78 1tj4A1 TRP 81 HB3 -0.36 0.09 0.17 -0.04 3.23 3.08 1tj4A1 TRP 81 HD1 -0.40 -0.16 -0.16 -0.04 7.22 6.45 1tj4A1 TRP 81 HE1 -0.26 0.49 -0.07 -0.04 10.20 10.31 1tj4A1 TRP 81 HE3 -1.18 -0.07 0.00 -0.04 7.59 6.30 1tj4A1 TRP 81 HZ2 -0.14 0.10 -0.01 -0.04 7.44 7.35 1tj4A1 TRP 81 HZ3 -0.34 -0.01 -0.03 -0.04 7.13 6.70 1tj4A1 TRP 81 HH2 -0.02 -0.01 -0.26 -0.04 7.19 6.86 1tj4A1 ALA 82 H -0.20 0.38 -0.14 -0.55 8.40 7.89 1tj4A1 ALA 82 HA -1.22 0.10 0.41 -0.75 4.34 2.88 1tj4A1 ALA 82 HB3 -0.24 0.01 0.08 -0.04 1.41 1.22 1tj4A1 ASP 83 H -0.18 0.42 -0.28 -0.55 8.40 7.81 1tj4A1 ASP 83 HA -0.03 0.04 0.54 -0.75 4.63 4.42 1tj4A1 ASP 83 HB2 -0.06 0.09 0.16 -0.04 2.71 2.86 1tj4A1 ASP 83 HB3 -0.02 -0.04 0.06 -0.04 2.70 2.66 1tj4A1 TYR 84 H -0.32 0.39 -0.25 -0.55 8.29 7.56 1tj4A1 TYR 84 HA -0.30 0.01 0.50 -0.75 4.56 4.02 1tj4A1 TYR 84 HB2 -0.63 -0.01 0.11 -0.04 3.06 2.48 1tj4A1 TYR 84 HB3 -0.76 0.10 0.24 -0.04 2.98 2.53 1tj4A1 TYR 84 HD2 -0.76 0.01 -0.00 -0.04 7.15 6.35 1tj4A1 TYR 84 HE2 -0.11 0.03 -0.01 -0.04 6.85 6.72 1tj4A1 LEU 85 H -0.77 0.51 -0.07 -0.55 8.37 7.50 1tj4A1 LEU 85 HA -0.76 0.06 0.48 -0.75 4.35 3.38 1tj4A1 LEU 85 HB2 -1.45 0.03 0.09 -0.04 1.64 0.28 1tj4A1 LEU 85 HB3 -0.87 -0.06 0.05 -0.04 1.64 0.72 1tj4A1 LEU 85 HG -1.90 0.15 0.03 -0.04 1.64 -0.12 1tj4A1 LEU 85 HD13 -1.00 0.01 0.05 -0.04 0.93 -0.05 1tj4A1 LEU 85 HD23 -1.13 -0.02 -0.17 -0.04 0.89 -0.46 1tj4A1 SER 86 H -0.19 0.25 -0.37 -0.55 8.46 7.60 1tj4A1 SER 86 HA 0.37 0.01 0.41 -0.75 4.49 4.52 1tj4A1 SER 86 HB2 0.07 0.11 0.15 -0.04 3.95 4.24 1tj4A1 SER 86 HB3 0.16 -0.10 0.07 -0.04 3.93 4.02 1tj4A1 GLU 87 H -0.16 0.29 -0.37 -0.55 8.60 7.82 1tj4A1 GLU 87 HA -0.14 -0.06 0.46 -0.75 4.29 3.79 1tj4A1 GLU 87 HB2 -0.27 0.18 0.14 -0.04 2.09 2.09 1tj4A1 GLU 87 HB3 -0.53 -0.04 -0.02 -0.04 1.99 1.36 1tj4A1 GLU 87 HG2 -0.18 -0.07 0.06 -0.04 2.34 2.11 1tj4A1 GLU 87 HG3 -0.14 0.18 0.11 -0.04 2.34 2.45 1tj4A1 HIS 88 H -0.10 0.09 0.21 -0.55 8.41 8.07 1tj4A1 HIS 88 HA 0.03 -0.05 0.33 -0.75 4.63 4.19 1tj4A1 HIS 88 HB2 0.03 0.31 0.02 -0.04 3.26 3.58 1tj4A1 HIS 88 HB3 0.03 -0.03 0.19 -0.04 3.20 3.35 1tj4A1 HIS 88 HD2 0.01 -0.02 0.05 -0.04 6.97 6.96 1tj4A1 HIS 88 HE1 -0.00 -0.00 -0.02 -0.04 7.75 7.68 1tj4A1 TRP 89 H 0.25 0.42 -0.58 -0.55 7.97 7.51 1tj4A1 TRP 89 HA 0.01 0.08 0.71 -0.75 4.62 4.67 1tj4A1 TRP 89 HB2 0.02 0.22 -0.01 -0.04 3.23 3.41 1tj4A1 TRP 89 HB3 0.04 0.08 0.13 -0.04 3.23 3.43 1tj4A1 TRP 89 HD1 -0.11 -0.06 -0.04 -0.04 7.22 6.97 1tj4A1 TRP 89 HE1 -0.18 0.47 0.21 -0.04 10.20 10.67 1tj4A1 TRP 89 HE3 0.01 0.14 -0.04 -0.04 7.59 7.65 1tj4A1 TRP 89 HZ2 0.01 -0.03 -0.24 -0.04 7.44 7.13 1tj4A1 TRP 89 HZ3 0.01 0.07 -0.33 -0.04 7.13 6.84 1tj4A1 TRP 89 HH2 0.03 -0.03 -0.50 -0.04 7.19 6.65 1tj4A1 GLN 90 H -0.49 0.26 0.04 -0.55 8.47 7.73 1tj4A1 GLN 90 HA -0.29 0.19 0.91 -0.75 4.36 4.42 1tj4A1 GLN 90 HB2 -0.26 -0.04 0.22 -0.04 2.15 2.02 1tj4A1 GLN 90 HB3 -0.19 -0.09 0.09 -0.04 2.02 1.79 1tj4A1 GLN 90 HG2 -0.09 0.08 -0.36 -0.04 2.40 2.00 1tj4A1 GLN 90 HG3 -0.09 0.00 -0.02 -0.04 2.39 2.24 1tj4A1 GLN 90 HE21 -0.01 -0.00 -0.04 -0.04 6.97 6.87 1tj4A1 GLN 90 HE22 -0.01 0.03 -0.07 -0.04 7.69 7.60 1tj4A1 ARG 91 H -0.57 0.30 -0.03 -0.55 8.46 7.61 1tj4A1 ARG 91 HA -0.85 0.10 0.33 -0.75 4.34 3.18 1tj4A1 ARG 91 HB2 -0.06 0.21 0.13 -0.04 1.90 2.13 1tj4A1 ARG 91 HB3 -0.16 -0.07 0.09 -0.04 1.80 1.62 1tj4A1 ARG 91 HG2 -0.05 -0.09 -0.15 -0.04 1.67 1.33 1tj4A1 ARG 91 HG3 0.15 0.02 -0.06 -0.04 1.67 1.74 1tj4A1 ARG 91 HD2 0.04 0.23 0.06 -0.04 3.22 3.51 1tj4A1 ARG 91 HD3 -0.04 -0.09 -0.06 -0.04 3.22 2.98 1tj4A1 ASP 92 H -0.21 0.11 -0.12 -0.55 8.40 7.64 1tj4A1 ASP 92 HA -0.10 0.09 0.33 -0.75 4.63 4.19 1tj4A1 ASP 92 HB2 -0.11 -0.03 0.07 -0.04 2.71 2.60 1tj4A1 ASP 92 HB3 -0.08 0.06 -0.08 -0.04 2.70 2.56 1tj4A1 ILE 93 H -0.18 0.12 -0.23 -0.55 8.25 7.41 1tj4A1 ILE 93 HA -0.08 0.07 0.42 -0.75 4.18 3.84 1tj4A1 ILE 93 HB -0.17 0.08 0.13 -0.04 1.89 1.89 1tj4A1 ILE 93 HG12 -0.07 0.02 0.03 -0.04 1.49 1.42 1tj4A1 ILE 93 HG13 -0.11 -0.09 0.04 -0.04 1.21 1.01 1tj4A1 ILE 93 HG23 -0.08 0.02 -0.10 -0.04 0.93 0.72 1tj4A1 ILE 93 HD13 -0.08 0.02 0.03 -0.04 0.88 0.80 1tj4A1 LEU 94 H -0.25 0.37 -0.10 -0.55 8.37 7.84 1tj4A1 LEU 94 HA -0.09 0.04 0.34 -0.75 4.35 3.89 1tj4A1 LEU 94 HB2 -0.29 0.12 0.10 -0.04 1.64 1.53 1tj4A1 LEU 94 HB3 -0.11 -0.04 -0.03 -0.04 1.64 1.42 1tj4A1 LEU 94 HG -0.38 0.04 0.08 -0.04 1.64 1.34 1tj4A1 LEU 94 HD13 -0.84 -0.01 -0.17 -0.04 0.93 -0.13 1tj4A1 LEU 94 HD23 -0.10 0.00 -0.04 -0.04 0.89 0.72 1tj4A1 GLN 95 H -0.09 0.56 -0.19 -0.55 8.47 8.20 1tj4A1 GLN 95 HA 0.13 -0.01 0.38 -0.75 4.36 4.10 1tj4A1 GLN 95 HB2 0.02 0.02 0.05 -0.04 2.15 2.20 1tj4A1 GLN 95 HB3 -0.02 0.08 0.08 -0.04 2.02 2.12 1tj4A1 GLN 95 HG2 0.07 0.01 -0.22 -0.04 2.40 2.22 1tj4A1 GLN 95 HG3 0.14 -0.03 -0.00 -0.04 2.39 2.45 1tj4A1 GLN 95 HE21 -0.03 -0.02 -0.03 -0.04 6.97 6.85 1tj4A1 GLN 95 HE22 -0.03 -0.01 -0.02 -0.04 7.69 7.59 1tj4A1 ALA 96 H -0.03 0.54 -0.18 -0.55 8.40 8.18 1tj4A1 ALA 96 HA 0.01 -0.01 0.36 -0.75 4.34 3.94 1tj4A1 ALA 96 HB3 -0.02 0.03 0.12 -0.04 1.41 1.50 1tj4A1 ILE 97 H -0.01 0.44 -0.22 -0.55 8.25 7.91 1tj4A1 ILE 97 HA 0.03 0.02 0.37 -0.75 4.18 3.85 1tj4A1 ILE 97 HB 0.00 0.14 0.14 -0.04 1.89 2.14 1tj4A1 ILE 97 HG12 0.00 -0.05 -0.02 -0.04 1.49 1.39 1tj4A1 ILE 97 HG13 -0.02 0.14 0.04 -0.04 1.21 1.33 1tj4A1 ILE 97 HG23 0.12 -0.02 -0.20 -0.04 0.93 0.79 1tj4A1 ILE 97 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 1tj4A1 ALA 98 H -0.02 0.61 -0.00 -0.55 8.40 8.45 1tj4A1 ALA 98 HA -0.17 -0.05 0.33 -0.75 4.34 3.69 1tj4A1 ALA 98 HB3 -0.45 -0.01 0.02 -0.04 1.41 0.93 1tj4A1 ASP 99 H 0.05 0.79 -0.15 -0.55 8.40 8.54 1tj4A1 ASP 99 HA 0.12 -0.01 0.31 -0.75 4.63 4.29 1tj4A1 ASP 99 HB2 0.05 0.15 0.09 -0.04 2.71 2.97 1tj4A1 ASP 99 HB3 0.06 -0.07 -0.01 -0.04 2.70 2.64 1tj4A1 GLY 100 H 0.06 0.37 -0.59 -0.55 8.43 7.73 1tj4A1 GLY 100 HA2 -0.02 -0.04 0.33 -0.51 4.01 3.77 1tj4A1 GLY 100 HA3 -0.05 0.00 0.30 -0.51 4.01 3.76 1tj4A1 PHE 101 H 0.29 0.53 -0.26 -0.55 8.34 8.36 1tj4A1 PHE 101 HA -0.05 -0.03 0.60 -0.75 4.62 4.39 1tj4A1 PHE 101 HB2 -0.14 0.21 0.17 -0.04 3.15 3.35 1tj4A1 PHE 101 HB3 -0.08 -0.25 0.02 -0.04 3.06 2.71 1tj4A1 PHE 101 HD2 -0.09 0.09 0.03 -0.04 7.28 7.27 1tj4A1 PHE 101 HE2 -0.07 -0.01 -0.10 -0.04 7.38 7.17 1tj4A1 PHE 101 HZ -0.05 0.04 -0.22 -0.04 7.32 7.05 1tj4A1 GLU 102 H -0.01 0.11 0.25 -0.55 8.60 8.40 1tj4A1 GLU 102 HA 0.03 0.21 0.44 -0.75 4.29 4.22 1tj4A1 ALA 103 H 0.11 -0.01 -0.21 -0.55 8.40 7.74 1tj4A1 ALA 103 HA 0.05 0.09 0.50 -0.75 4.34 4.23 1tj4A1 ALA 103 HB3 0.06 -0.03 0.06 -0.04 1.41 1.46 1tj4A1 LEU 104 H 0.08 0.29 -0.41 -0.55 8.37 7.79 1tj4A1 LEU 104 HA 0.07 0.22 0.90 -0.75 4.35 4.78 1tj4A1 LEU 104 HB2 -0.09 0.25 0.05 -0.04 1.64 1.81 1tj4A1 LEU 104 HB3 -0.14 -0.06 -0.14 -0.04 1.64 1.26 1tj4A1 LEU 104 HG -0.15 -0.14 -0.12 -0.04 1.64 1.18 1tj4A1 LEU 104 HD13 -0.59 0.03 -0.08 -0.04 0.93 0.25 1tj4A1 LEU 104 HD23 -0.12 -0.01 -0.23 -0.04 0.89 0.48 1tj4A1 LYS 105 H 0.18 0.41 0.32 -0.55 8.42 8.78 1tj4A1 LYS 105 HA 0.14 0.25 0.88 -0.75 4.32 4.83 1tj4A1 PRO 106 HA -0.38 0.12 0.56 -0.51 4.44 4.23 1tj4A1 PRO 106 HB2 -0.06 -0.02 0.01 -0.04 2.28 2.17 1tj4A1 PRO 106 HB3 -0.17 0.03 0.09 -0.04 2.02 1.93 1tj4A1 PRO 106 HG2 0.04 0.02 0.07 -0.04 2.03 2.11 1tj4A1 PRO 106 HG3 0.14 0.06 0.04 -0.04 2.03 2.23 1tj4A1 PRO 106 HD2 0.05 0.06 0.19 -0.04 3.68 3.94 1tj4A1 PRO 106 HD3 0.14 0.27 0.22 -0.04 3.65 4.24 1tj4A1 GLN 107 H -0.34 0.46 0.23 -0.55 8.47 8.27 1tj4A1 GLN 107 HA -0.30 0.08 0.57 -0.75 4.36 3.96 1tj4A1 GLN 107 HB2 -0.25 0.07 -0.07 -0.04 2.15 1.86 1tj4A1 GLN 107 HB3 -0.20 -0.10 0.02 -0.04 2.02 1.70 1tj4A1 GLN 107 HG2 -1.38 -0.03 -0.10 -0.04 2.40 0.85 1tj4A1 GLN 107 HG3 -0.64 -0.01 -0.40 -0.04 2.39 1.31 1tj4A1 GLN 107 HE21 0.07 -0.14 0.01 -0.04 6.97 6.87 1tj4A1 GLN 107 HE22 -0.04 0.53 -0.06 -0.04 7.69 8.08 1tj4A1 SER 108 H -0.07 0.05 0.10 -0.55 8.46 8.00 1tj4A1 SER 108 HA -0.04 0.17 0.34 -0.75 4.49 4.21 1tj4A1 SER 108 HB2 -0.01 0.08 0.14 -0.04 3.95 4.12 1tj4A1 SER 108 HB3 -0.02 -0.08 0.09 -0.04 3.93 3.88 1tj4A1 PRO 109 HA -0.06 0.15 0.45 -0.51 4.44 4.46 1tj4A1 PRO 109 HB2 -0.03 -0.02 0.05 -0.04 2.28 2.24 1tj4A1 PRO 109 HB3 -0.04 0.06 0.11 -0.04 2.02 2.11 1tj4A1 PRO 109 HG2 -0.03 0.04 0.08 -0.04 2.03 2.09 1tj4A1 PRO 109 HG3 -0.04 0.11 0.09 -0.04 2.03 2.15 1tj4A1 PRO 109 HD2 -0.03 0.05 0.21 -0.04 3.68 3.87 1tj4A1 PRO 109 HD3 -0.04 0.18 0.19 -0.04 3.65 3.95 1tj4A1 LEU 110 H -0.03 0.06 -0.37 -0.55 8.37 7.47 1tj4A1 LEU 110 HA -0.03 0.19 0.53 -0.75 4.35 4.28 1tj4A1 LEU 110 HB2 -0.03 -0.03 -0.00 -0.04 1.64 1.54 1tj4A1 LEU 110 HB3 -0.04 -0.05 0.09 -0.04 1.64 1.59 1tj4A1 LEU 110 HG -0.04 -0.02 0.01 -0.04 1.64 1.55 1tj4A1 LEU 110 HD13 -0.09 -0.00 -0.00 -0.04 0.93 0.80 1tj4A1 LEU 110 HD23 -0.06 0.02 -0.03 -0.04 0.89 0.78 1tj4A1 GLU 111 H -0.04 0.60 -0.39 -0.55 8.60 8.24 1tj4A1 GLU 111 HA 0.01 -0.00 0.64 -0.75 4.29 4.18 1tj4A1 GLU 111 HB2 -0.06 0.24 -0.05 -0.04 2.09 2.17 1tj4A1 GLU 111 HB3 -0.02 -0.04 0.08 -0.04 1.99 1.97 1tj4A1 GLU 111 HG2 -0.01 -0.06 -0.05 -0.04 2.34 2.17 1tj4A1 GLU 111 HG3 -0.00 -0.02 -0.00 -0.04 2.34 2.27 1tj4A1 GLN 112 H -0.02 0.29 -0.44 -0.55 8.47 7.75 1tj4A1 GLN 112 HA -0.01 0.17 0.87 -0.75 4.36 4.64 1tj4A1 GLN 112 HB2 -0.04 0.08 0.09 -0.04 2.15 2.23 1tj4A1 GLN 112 HB3 -0.04 0.06 0.16 -0.04 2.02 2.15 1tj4A1 GLN 112 HG2 -0.08 -0.00 -0.06 -0.04 2.40 2.22 1tj4A1 GLN 112 HG3 -0.09 -0.02 0.02 -0.04 2.39 2.26 1tj4A1 GLN 112 HE21 -0.26 0.11 0.11 -0.04 6.97 6.88 1tj4A1 GLN 112 HE22 -0.15 0.15 -0.26 -0.04 7.69 7.38 1tj4A1 ASN 113 H 0.03 0.62 0.36 -0.55 8.53 8.99 1tj4A1 ASN 113 HA -0.02 0.14 0.51 -0.75 4.76 4.64 1tj4A1 ASN 113 HB2 0.14 0.00 0.14 -0.04 2.88 3.12 1tj4A1 ASN 113 HB3 0.11 0.05 -0.27 -0.04 2.79 2.64 1tj4A1 ASN 113 HD21 0.23 0.08 -0.20 -0.04 7.03 7.10 1tj4A1 ASN 113 HD22 0.18 -0.04 -0.18 -0.04 7.74 7.66 1tj4A1 PRO 114 HA -0.36 0.06 0.42 -0.51 4.44 4.05 1tj4A1 PRO 114 HB2 -3.46 0.05 0.05 -0.04 2.28 -1.13 1tj4A1 PRO 114 HB3 -1.12 0.05 0.10 -0.04 2.02 1.01 1tj4A1 PRO 114 HG2 -0.67 0.04 0.09 -0.04 2.03 1.45 1tj4A1 PRO 114 HG3 -0.41 0.04 0.10 -0.04 2.03 1.72 1tj4A1 PRO 114 HD2 -0.21 0.09 0.17 -0.04 3.68 3.70 1tj4A1 PRO 114 HD3 -0.14 0.13 0.21 -0.04 3.65 3.81 1tj4A1 TRP 115 H 0.04 0.02 -0.40 -0.55 7.97 7.08 1tj4A1 TRP 115 HA -0.37 0.23 0.87 -0.75 4.62 4.60 1tj4A1 TRP 115 HB2 -0.28 -0.00 0.03 -0.04 3.23 2.94 1tj4A1 TRP 115 HB3 -0.73 0.04 0.16 -0.04 3.23 2.66 1tj4A1 TRP 115 HD1 -0.78 0.14 -0.26 -0.04 7.22 6.29 1tj4A1 TRP 115 HE1 -0.17 0.03 -0.07 -0.04 10.20 9.95 1tj4A1 TRP 115 HE3 -0.07 -0.02 -0.05 -0.04 7.59 7.41 1tj4A1 TRP 115 HZ2 -0.08 0.03 -0.01 -0.04 7.44 7.34 1tj4A1 TRP 115 HZ3 -0.02 -0.06 0.02 -0.04 7.13 7.02 1tj4A1 TRP 115 HH2 -0.04 -0.04 0.01 -0.04 7.19 7.08 1tj4A1 LYS 116 H 0.11 0.50 -0.15 -0.55 8.42 8.33 1tj4A1 LYS 116 HA 0.13 0.36 0.89 -0.75 4.32 4.94 1tj4A1 LYS 116 HB2 0.11 0.09 -0.18 -0.04 1.87 1.84 1tj4A1 LYS 116 HB3 0.11 -0.15 0.05 -0.04 1.79 1.75 1tj4A1 LYS 116 HG2 0.06 -0.00 -0.24 -0.04 1.46 1.24 1tj4A1 LYS 116 HG3 0.08 -0.02 -0.11 -0.04 1.46 1.37 1tj4A1 LYS 116 HD2 0.09 0.10 -0.10 -0.04 1.69 1.74 1tj4A1 LYS 116 HD3 0.08 -0.02 -0.09 -0.04 1.68 1.61 1tj4A1 LYS 116 HE2 0.07 -0.07 -0.11 -0.04 2.99 2.84 1tj4A1 LYS 116 HE3 0.07 -0.03 -0.04 -0.04 2.99 2.95 1tj4A1 ILE 117 H 0.20 0.57 0.24 -0.55 8.25 8.70 1tj4A1 ILE 117 HA 0.01 0.13 0.90 -0.75 4.18 4.47 1tj4A1 ILE 117 HB 0.25 -0.07 0.19 -0.04 1.89 2.21 1tj4A1 ILE 117 HG12 0.16 0.05 -0.18 -0.04 1.49 1.48 1tj4A1 ILE 117 HG13 0.40 0.09 -0.15 -0.04 1.21 1.51 1tj4A1 ILE 117 HG23 0.10 0.01 -0.05 -0.04 0.93 0.94 1tj4A1 ILE 117 HD13 0.05 -0.02 -0.06 -0.04 0.88 0.81 1tj4A1 SER 118 H -0.15 0.20 0.10 -0.55 8.46 8.06 1tj4A1 SER 118 HA 0.06 0.39 1.33 -0.75 4.49 5.51 1tj4A1 SER 118 HB2 -0.11 -0.03 0.02 -0.04 3.95 3.79 1tj4A1 SER 118 HB3 -0.04 -0.01 0.07 -0.04 3.93 3.91 1tj4A1 TYR 119 H 0.14 0.68 0.46 -0.55 8.29 9.03 1tj4A1 TYR 119 HA -0.09 0.18 0.90 -0.75 4.56 4.80 1tj4A1 TYR 119 HB2 -0.02 -0.07 -0.09 -0.04 3.06 2.83 1tj4A1 TYR 119 HB3 -0.00 0.01 -0.03 -0.04 2.98 2.91 1tj4A1 TYR 119 HD2 -0.01 0.01 -0.47 -0.04 7.15 6.64 1tj4A1 TYR 119 HE2 0.00 0.02 -0.23 -0.04 6.85 6.60 1tj4A1 HIS 120 H 0.20 0.64 0.33 -0.55 8.41 9.04 1tj4A1 HIS 120 HA 0.11 0.16 0.89 -0.75 4.63 5.04 1tj4A1 HIS 120 HB2 0.08 0.07 0.10 -0.04 3.26 3.47 1tj4A1 HIS 120 HB3 0.07 0.05 -0.04 -0.04 3.20 3.24 1tj4A1 HIS 120 HD2 0.08 0.02 -0.05 -0.04 6.97 6.97 1tj4A1 HIS 120 HE1 0.03 -0.05 -0.02 -0.04 7.75 7.67 1tj4A1 LEU 121 H 0.21 0.60 0.32 -0.55 8.37 8.95 1tj4A1 LEU 121 HA 0.07 0.15 0.75 -0.75 4.35 4.56 1tj4A1 LEU 121 HB2 -0.01 -0.08 -0.03 -0.04 1.64 1.48 1tj4A1 LEU 121 HB3 0.21 0.03 0.16 -0.04 1.64 1.99 1tj4A1 LEU 121 HG 0.07 0.23 -0.27 -0.04 1.64 1.64 1tj4A1 LEU 121 HD13 -0.06 -0.02 -0.12 -0.04 0.93 0.69 1tj4A1 LEU 121 HD23 0.02 0.00 -0.13 -0.04 0.89 0.74 1tj4A1 ASP 122 H 0.06 0.54 0.31 -0.55 8.40 8.77 1tj4A1 ASP 122 HA 0.06 0.08 0.44 -0.75 4.63 4.46 1tj4A1 ASP 122 HB2 0.06 0.24 0.23 -0.04 2.71 3.19 1tj4A1 ASP 122 HB3 0.05 -0.16 0.20 -0.04 2.70 2.75 1tj4A1 PRO 123 HA 0.05 0.14 0.45 -0.51 4.44 4.58 1tj4A1 PRO 123 HB2 0.03 -0.00 0.03 -0.04 2.28 2.29 1tj4A1 PRO 123 HB3 0.03 0.01 0.14 -0.04 2.02 2.16 1tj4A1 PRO 123 HG2 0.02 0.00 0.10 -0.04 2.03 2.11 1tj4A1 PRO 123 HG3 0.02 0.08 0.13 -0.04 2.03 2.22 1tj4A1 PRO 123 HD2 0.03 0.05 0.22 -0.04 3.68 3.94 1tj4A1 PRO 123 HD3 0.04 0.17 0.27 -0.04 3.65 4.09 1tj4A1 GLN 124 H 0.04 0.01 -0.37 -0.55 8.47 7.61 1tj4A1 GLN 124 HA 0.03 0.17 0.69 -0.75 4.36 4.50 1tj4A1 GLN 124 HB2 0.03 -0.01 -0.05 -0.04 2.15 2.08 1tj4A1 GLN 124 HB3 0.02 0.00 0.09 -0.04 2.02 2.09 1tj4A1 GLN 124 HG2 0.02 0.03 -0.06 -0.04 2.40 2.36 1tj4A1 GLN 124 HG3 0.03 -0.06 -0.02 -0.04 2.39 2.29 1tj4A1 GLN 124 HE21 0.02 0.00 -0.01 -0.04 6.97 6.94 1tj4A1 GLN 124 HE22 0.02 0.00 -0.01 -0.04 7.69 7.66 1tj4A1 ALA 125 H 0.04 0.34 -0.30 -0.55 8.40 7.93 1tj4A1 ALA 125 HA 0.03 0.04 0.55 -0.75 4.34 4.21 1tj4A1 ALA 125 HB3 0.04 0.03 0.07 -0.04 1.41 1.50 1tj4A1 CYS 126 H 0.03 0.09 0.15 -0.55 8.50 8.22 1tj4A1 CYS 126 HA 0.04 0.23 0.61 -0.75 4.58 4.70 1tj4A1 CYS 126 HB2 0.03 0.11 0.11 -0.04 2.97 3.18 1tj4A1 CYS 126 HB3 0.03 -0.04 0.18 -0.04 2.97 3.10 1tj4A1 PRO 127 HA 0.01 0.09 0.37 -0.51 4.44 4.40 1tj4A1 PRO 127 HB2 0.13 0.00 0.02 -0.04 2.28 2.39 1tj4A1 PRO 127 HB3 0.33 0.00 0.07 -0.04 2.02 2.38 1tj4A1 PRO 127 HG2 0.12 0.03 0.09 -0.04 2.03 2.22 1tj4A1 PRO 127 HG3 0.17 0.18 0.07 -0.04 2.03 2.40 1tj4A1 PRO 127 HD2 0.06 0.04 0.21 -0.04 3.68 3.96 1tj4A1 PRO 127 HD3 0.07 0.41 0.33 -0.04 3.65 4.42 1tj4A1 THR 128 H 0.04 0.17 -0.34 -0.55 8.28 7.59 1tj4A1 THR 128 HA 0.02 0.07 0.33 -0.75 4.39 4.06 1tj4A1 THR 128 HB 0.03 0.02 0.09 -0.04 4.32 4.41 1tj4A1 THR 128 HG23 0.03 0.02 0.02 -0.04 1.22 1.25 1tj4A1 VAL 129 H -0.01 0.53 -0.63 -0.55 8.24 7.59 1tj4A1 VAL 129 HA 0.05 0.06 0.44 -0.75 4.13 3.93 1tj4A1 VAL 129 HB 0.04 0.04 0.11 -0.04 2.12 2.27 1tj4A1 VAL 129 HG13 -0.07 0.04 -0.09 -0.04 0.97 0.80 1tj4A1 VAL 129 HG23 0.17 -0.02 -0.01 -0.04 0.95 1.05 1tj4A1 ILE 130 H -0.15 0.69 -0.12 -0.55 8.25 8.12 1tj4A1 ILE 130 HA -0.30 0.06 0.40 -0.75 4.18 3.58 1tj4A1 ILE 130 HB -0.32 0.15 0.07 -0.04 1.89 1.75 1tj4A1 ILE 130 HG12 -0.47 -0.00 -0.08 -0.04 1.49 0.89 1tj4A1 ILE 130 HG13 -0.44 0.00 -0.02 -0.04 1.21 0.71 1tj4A1 ILE 130 HG23 -0.29 -0.01 -0.12 -0.04 0.93 0.47 1tj4A1 ILE 130 HD13 -1.77 0.00 -0.12 -0.04 0.88 -1.05 1tj4A1 ASP 131 H -0.05 0.32 -0.42 -0.55 8.40 7.71 1tj4A1 ASP 131 HA -0.01 0.09 0.54 -0.75 4.63 4.49 1tj4A1 ASP 131 HB2 0.01 0.17 0.12 -0.04 2.71 2.97 1tj4A1 ASP 131 HB3 0.02 0.01 0.03 -0.04 2.70 2.72 1tj4A1 GLN 132 H -0.00 0.26 -0.18 -0.55 8.47 8.01 1tj4A1 GLN 132 HA 0.05 0.04 0.38 -0.75 4.36 4.08 1tj4A1 GLN 132 HB2 0.08 0.00 0.16 -0.04 2.15 2.35 1tj4A1 GLN 132 HB3 0.18 0.21 0.22 -0.04 2.02 2.58 1tj4A1 GLN 132 HG2 0.24 0.01 -0.11 -0.04 2.40 2.51 1tj4A1 GLN 132 HG3 0.09 -0.01 0.04 -0.04 2.39 2.46 1tj4A1 GLN 132 HE21 -0.04 -0.02 -0.00 -0.04 6.97 6.86 1tj4A1 GLN 132 HE22 -0.04 0.03 -0.04 -0.04 7.69 7.60 1tj4A1 LEU 133 H -0.17 0.54 -0.12 -0.55 8.37 8.07 1tj4A1 LEU 133 HA -0.22 0.06 0.35 -0.75 4.35 3.79 1tj4A1 LEU 133 HB2 -1.19 0.01 0.02 -0.04 1.64 0.45 1tj4A1 LEU 133 HB3 -0.41 0.01 0.09 -0.04 1.64 1.29 1tj4A1 LEU 133 HG -0.27 0.00 -0.36 -0.04 1.64 0.97 1tj4A1 LEU 133 HD13 -0.58 0.00 -0.08 -0.04 0.93 0.24 1tj4A1 LEU 133 HD23 -0.42 -0.01 -0.11 -0.04 0.89 0.32 1tj4A1 THR 134 H -0.11 0.48 -0.29 -0.55 8.28 7.81 1tj4A1 THR 134 HA -0.04 -0.01 0.31 -0.75 4.39 3.89 1tj4A1 THR 134 HB -0.01 0.07 0.18 -0.04 4.32 4.52 1tj4A1 THR 134 HG23 0.02 -0.02 -0.07 -0.04 1.22 1.11 1tj4A1 GLU 135 H 0.01 0.60 -0.14 -0.55 8.60 8.52 1tj4A1 GLU 135 HA 0.02 0.05 0.42 -0.75 4.29 4.02 1tj4A1 GLU 135 HB2 0.02 -0.02 0.05 -0.04 2.09 2.10 1tj4A1 GLU 135 HB3 0.02 0.00 0.10 -0.04 1.99 2.07 1tj4A1 GLU 135 HG2 0.04 0.09 0.12 -0.04 2.34 2.54 1tj4A1 GLU 135 HG3 0.04 0.07 -0.18 -0.04 2.34 2.22 1tj4A1 MET 136 H 0.04 0.44 -0.26 -0.55 8.47 8.13 1tj4A1 MET 136 HA 0.04 0.01 0.37 -0.75 4.52 4.18 1tj4A1 MET 136 HB2 0.14 0.18 0.15 -0.04 2.15 2.57 1tj4A1 MET 136 HB3 0.12 0.04 0.06 -0.04 2.03 2.21 1tj4A1 MET 136 HG2 0.06 -0.02 -0.05 -0.04 2.63 2.58 1tj4A1 MET 136 HG3 0.05 -0.03 0.03 -0.04 2.56 2.56 1tj4A1 MET 136 HE3 0.05 -0.02 -0.04 -0.04 2.10 2.05 1tj4A1 LEU 137 H -0.00 0.55 -0.18 -0.55 8.37 8.19 1tj4A1 LEU 137 HA -0.01 0.01 0.50 -0.75 4.35 4.10 1tj4A1 LEU 137 HB2 -0.01 0.07 0.07 -0.04 1.64 1.73 1tj4A1 LEU 137 HB3 -0.00 -0.06 -0.04 -0.04 1.64 1.50 1tj4A1 LEU 137 HG -0.06 0.17 -0.02 -0.04 1.64 1.69 1tj4A1 LEU 137 HD13 -0.05 -0.04 -0.13 -0.04 0.93 0.67 1tj4A1 LEU 137 HD23 -0.03 -0.03 -0.01 -0.04 0.89 0.78 1tj4A1 LYS 138 H 0.01 0.64 -0.01 -0.55 8.42 8.51 1tj4A1 LYS 138 HA 0.02 0.05 0.43 -0.75 4.32 4.07 1tj4A1 LYS 138 HB2 0.02 -0.00 0.19 -0.04 1.87 2.03 1tj4A1 LYS 138 HB3 0.02 -0.05 0.02 -0.04 1.79 1.74 1tj4A1 LYS 138 HG2 0.02 0.08 0.07 -0.04 1.46 1.59 1tj4A1 LYS 138 HG3 0.03 -0.13 -0.04 -0.04 1.46 1.28 1tj4A1 LYS 138 HD2 0.03 -0.01 0.07 -0.04 1.69 1.73 1tj4A1 LYS 138 HD3 0.04 0.01 0.07 -0.04 1.68 1.76 1tj4A1 LYS 138 HE2 0.04 0.18 0.12 -0.04 2.99 3.29 1tj4A1 LYS 138 HE3 0.04 -0.14 -0.04 -0.04 2.99 2.81 1tj4A1 GLU 139 H 0.01 0.43 -0.40 -0.55 8.60 8.10 1tj4A1 GLU 139 HA 0.01 0.04 0.44 -0.75 4.29 4.02 1tj4A1 GLU 139 HB2 0.01 0.14 0.10 -0.04 2.09 2.30 1tj4A1 GLU 139 HB3 0.00 -0.11 0.05 -0.04 1.99 1.90 1tj4A1 GLU 139 HG2 0.01 -0.05 0.03 -0.04 2.34 2.29 1tj4A1 GLU 139 HG3 0.01 0.00 -0.01 -0.04 2.34 2.30 1tj4A1 THR 140 H -0.01 0.43 -0.53 -0.55 8.28 7.63 1tj4A1 THR 140 HA -0.02 -0.01 0.62 -0.75 4.39 4.23 1tj4A1 THR 140 HB -0.04 -0.17 0.13 -0.04 4.32 4.20 1tj4A1 THR 140 HG23 -0.03 0.02 0.07 -0.04 1.22 1.24 1tj4A1 GLY 141 H -0.03 0.04 0.13 -0.55 8.43 8.02 1tj4A1 GLY 141 HA2 -0.02 0.12 0.33 -0.51 4.01 3.93 1tj4A1 GLY 141 HA3 -0.03 -0.08 0.34 -0.51 4.01 3.73 1tj4A1 ILE 142 H -0.03 -0.12 -0.46 -0.55 8.25 7.10 1tj4A1 ILE 142 HA 0.01 0.12 0.33 -0.75 4.18 3.90 1tj4A1 ILE 142 HB -0.05 0.03 -0.00 -0.04 1.89 1.82 1tj4A1 ILE 142 HG12 -0.07 0.05 0.05 -0.04 1.49 1.48 1tj4A1 ILE 142 HG13 -0.06 -0.12 0.06 -0.04 1.21 1.04 1tj4A1 ILE 142 HG23 -0.07 0.07 -0.08 -0.04 0.93 0.80 1tj4A1 ILE 142 HD13 -0.16 -0.00 0.05 -0.04 0.88 0.73 1tj4A1 PRO 143 HA 0.06 0.13 0.61 -0.51 4.44 4.73 1tj4A1 PRO 143 HB2 0.06 -0.18 0.19 -0.04 2.28 2.32 1tj4A1 PRO 143 HB3 0.04 0.06 0.17 -0.04 2.02 2.25 1tj4A1 PRO 143 HG2 0.21 -0.03 0.15 -0.04 2.03 2.33 1tj4A1 PRO 143 HG3 0.13 0.05 0.11 -0.04 2.03 2.29 1tj4A1 PRO 143 HD2 0.11 0.26 0.27 -0.04 3.68 4.28 1tj4A1 PRO 143 HD3 0.03 0.17 0.21 -0.04 3.65 4.02 1tj4A1 VAL 144 H 0.09 0.34 0.31 -0.55 8.24 8.43 1tj4A1 VAL 144 HA 0.34 0.23 0.95 -0.75 4.13 4.89 1tj4A1 VAL 144 HB 0.09 -0.05 -0.21 -0.04 2.12 1.92 1tj4A1 VAL 144 HG13 0.26 -0.03 -0.04 -0.04 0.97 1.11 1tj4A1 VAL 144 HG23 0.06 0.07 -0.21 -0.04 0.95 0.82 1tj4A1 GLN 145 H 0.16 0.45 0.27 -0.55 8.47 8.81 1tj4A1 GLN 145 HA 0.06 0.14 0.78 -0.75 4.36 4.58 1tj4A1 GLN 145 HB2 0.04 0.05 -0.07 -0.04 2.15 2.13 1tj4A1 GLN 145 HB3 0.04 -0.09 -0.14 -0.04 2.02 1.79 1tj4A1 GLN 145 HG2 0.03 0.03 0.02 -0.04 2.40 2.44 1tj4A1 GLN 145 HG3 0.02 0.00 -0.33 -0.04 2.39 2.05 1tj4A1 GLN 145 HE21 0.00 -0.71 -0.02 -0.04 6.97 6.20 1tj4A1 GLN 145 HE22 -0.03 0.21 -0.18 -0.04 7.69 7.65 1tj4A1 VAL 146 H 0.05 0.23 0.14 -0.55 8.24 8.10 1tj4A1 VAL 146 HA 0.06 0.33 1.07 -0.75 4.13 4.83 1tj4A1 VAL 146 HB 0.02 -0.02 0.13 -0.04 2.12 2.20 1tj4A1 VAL 146 HG13 -0.03 -0.01 -0.19 -0.04 0.97 0.70 1tj4A1 VAL 146 HG23 -0.01 0.01 -0.18 -0.04 0.95 0.74 1tj4A1 ILE 147 H 0.09 0.79 0.31 -0.55 8.25 8.88 1tj4A1 ILE 147 HA 0.09 0.15 0.94 -0.75 4.18 4.61 1tj4A1 ILE 147 HB 0.08 -0.01 0.15 -0.04 1.89 2.07 1tj4A1 ILE 147 HG12 0.04 0.02 -0.12 -0.04 1.49 1.38 1tj4A1 ILE 147 HG13 0.06 0.08 -0.29 -0.04 1.21 1.01 1tj4A1 ILE 147 HG23 0.06 -0.01 -0.18 -0.04 0.93 0.76 1tj4A1 ILE 147 HD13 0.03 -0.01 -0.06 -0.04 0.88 0.80 1tj4A1 PHE 148 H 0.20 0.24 0.09 -0.55 8.34 8.32 1tj4A1 PHE 148 HA 0.04 0.42 1.03 -0.75 4.62 5.36 1tj4A1 PHE 148 HB2 0.02 0.06 -0.11 -0.04 3.15 3.08 1tj4A1 PHE 148 HB3 0.03 -0.04 0.13 -0.04 3.06 3.14 1tj4A1 PHE 148 HD2 0.03 0.16 -0.09 -0.04 7.28 7.33 1tj4A1 PHE 148 HE2 0.03 0.01 -0.39 -0.04 7.38 6.99 1tj4A1 PHE 148 HZ 0.02 0.29 -0.14 -0.04 7.32 7.45 1tj4A1 SER 149 H 0.14 0.78 0.26 -0.55 8.46 9.09 1tj4A1 SER 149 HA -0.15 0.09 1.14 -0.75 4.49 4.82 1tj4A1 SER 149 HB2 -0.01 -0.15 0.18 -0.04 3.95 3.92 1tj4A1 SER 149 HB3 0.01 -0.07 -0.12 -0.04 3.93 3.71 1tj4A1 SER 150 H -0.12 0.01 0.28 -0.55 8.46 8.09 1tj4A1 SER 150 HA -0.08 0.07 0.44 -0.75 4.49 4.15 1tj4A1 SER 150 HB2 -0.02 0.07 -0.03 -0.04 3.95 3.94 1tj4A1 SER 150 HB3 -0.03 0.13 0.26 -0.04 3.93 4.26 1tj4A1 GLY 151 H -0.54 -0.04 -0.61 -0.55 8.43 6.69 1tj4A1 GLY 151 HA2 -0.58 0.00 0.23 -0.51 4.01 3.15 1tj4A1 GLY 151 HA3 -0.12 0.14 0.40 -0.51 4.01 3.93 1tj4A1 LYS 152 H 0.00 0.08 -0.37 -0.55 8.42 7.58 1tj4A1 LYS 152 HA 0.29 0.27 1.00 -0.75 4.32 5.13 1tj4A1 LYS 152 HB2 0.05 0.06 0.11 -0.04 1.87 2.05 1tj4A1 LYS 152 HB3 0.05 0.08 -0.11 -0.04 1.79 1.77 1tj4A1 LYS 152 HG2 0.02 -0.00 0.07 -0.04 1.46 1.50 1tj4A1 LYS 152 HG3 0.08 -0.00 -0.05 -0.04 1.46 1.44 1tj4A1 LYS 152 HD2 -0.23 0.03 -0.01 -0.04 1.69 1.44 1tj4A1 LYS 152 HD3 -0.07 0.04 0.02 -0.04 1.68 1.62 1tj4A1 LYS 152 HE2 -0.14 -0.02 -0.02 -0.04 2.99 2.77 1tj4A1 LYS 152 HE3 -0.15 0.01 -0.00 -0.04 2.99 2.81 1tj4A1 ASP 153 H 0.14 0.14 0.23 -0.55 8.40 8.36 1tj4A1 ASP 153 HA 0.31 0.27 0.74 -0.75 4.63 5.20 1tj4A1 ASP 153 HB2 0.13 -0.14 0.18 -0.04 2.71 2.84 1tj4A1 ASP 153 HB3 0.16 0.05 0.02 -0.04 2.70 2.88 1tj4A1 VAL 154 H 0.20 0.77 0.42 -0.55 8.24 9.08 1tj4A1 VAL 154 HA 0.20 0.28 1.07 -0.75 4.13 4.93 1tj4A1 VAL 154 HB 0.14 -0.06 0.03 -0.04 2.12 2.19 1tj4A1 VAL 154 HG13 -0.05 -0.00 -0.19 -0.04 0.97 0.69 1tj4A1 VAL 154 HG23 -0.08 0.03 -0.26 -0.04 0.95 0.61 1tj4A1 ASP 155 H 0.13 0.62 0.35 -0.55 8.40 8.95 1tj4A1 ASP 155 HA 0.13 0.30 1.13 -0.75 4.63 5.43 1tj4A1 ASP 155 HB2 0.09 -0.11 0.09 -0.04 2.71 2.73 1tj4A1 ASP 155 HB3 0.09 0.09 -0.12 -0.04 2.70 2.72 1tj4A1 LEU 156 H 0.17 0.72 0.31 -0.55 8.37 9.02 1tj4A1 LEU 156 HA 0.15 0.34 1.04 -0.75 4.35 5.13 1tj4A1 LEU 156 HB2 0.25 -0.00 0.26 -0.04 1.64 2.10 1tj4A1 LEU 156 HB3 0.28 0.02 0.02 -0.04 1.64 1.92 1tj4A1 LEU 156 HG 0.07 0.03 -0.04 -0.04 1.64 1.67 1tj4A1 LEU 156 HD13 0.09 0.02 -0.30 -0.04 0.93 0.69 1tj4A1 LEU 156 HD23 0.10 -0.01 -0.11 -0.04 0.89 0.83 1tj4A1 LEU 157 H 0.14 0.45 0.27 -0.55 8.37 8.67 1tj4A1 LEU 157 HA -0.12 0.39 1.00 -0.75 4.35 4.88 1tj4A1 LEU 157 HB2 -0.02 -0.09 -0.11 -0.04 1.64 1.38 1tj4A1 LEU 157 HB3 -0.13 0.12 0.04 -0.04 1.64 1.64 1tj4A1 LEU 157 HG 0.06 -0.15 -0.41 -0.04 1.64 1.10 1tj4A1 LEU 157 HD13 0.02 -0.01 -0.20 -0.04 0.93 0.70 1tj4A1 LEU 157 HD23 0.04 0.03 -0.09 -0.04 0.89 0.83 1tj4A1 PRO 158 HA -0.04 0.30 0.54 -0.51 4.44 4.73 1tj4A1 PRO 158 HB2 -0.47 -0.13 -0.03 -0.04 2.28 1.61 1tj4A1 PRO 158 HB3 -0.38 0.22 0.15 -0.04 2.02 1.97 1tj4A1 PRO 158 HG2 -0.80 0.01 0.09 -0.04 2.03 1.28 1tj4A1 PRO 158 HG3 -2.44 0.04 0.09 -0.04 2.03 -0.33 1tj4A1 PRO 158 HD2 -0.46 0.03 0.20 -0.04 3.68 3.41 1tj4A1 PRO 158 HD3 -0.95 0.47 0.33 -0.04 3.65 3.46 1tj4A1 GLN 159 H 0.05 0.58 0.04 -0.55 8.47 8.59 1tj4A1 GLN 159 HA 0.01 0.04 0.07 -0.75 4.36 3.73 1tj4A1 GLN 159 HB2 0.05 -0.04 -0.15 -0.04 2.15 1.97 1tj4A1 GLN 159 HB3 -0.00 0.01 -0.06 -0.04 2.02 1.92 1tj4A1 GLN 159 HG2 0.02 -0.06 -0.00 -0.04 2.40 2.31 1tj4A1 GLN 159 HG3 0.03 0.07 0.00 -0.04 2.39 2.45 1tj4A1 GLN 159 HE21 0.04 0.05 0.12 -0.04 6.97 7.14 1tj4A1 GLN 159 HE22 0.06 0.41 0.19 -0.04 7.69 8.30 1tj4A1 ARG 160 H -0.18 0.13 -0.50 -0.55 8.46 7.35 1tj4A1 ARG 160 HA -0.01 0.18 0.91 -0.75 4.34 4.67 1tj4A1 ARG 160 HB2 -0.07 -0.01 0.13 -0.04 1.90 1.91 1tj4A1 ARG 160 HB3 -0.08 0.01 -0.05 -0.04 1.80 1.64 1tj4A1 ARG 160 HG2 -0.35 -0.05 -0.01 -0.04 1.67 1.23 1tj4A1 ARG 160 HG3 -0.78 0.03 -0.07 -0.04 1.67 0.80 1tj4A1 ARG 160 HD2 -0.57 -0.05 -0.02 -0.04 3.22 2.54 1tj4A1 ARG 160 HD3 -0.26 -0.03 -0.03 -0.04 3.22 2.87 1tj4A1 SER 161 H -0.08 0.33 -0.39 -0.55 8.46 7.77 1tj4A1 SER 161 HA 0.13 0.24 0.98 -0.75 4.49 5.08 1tj4A1 SER 161 HB2 -0.40 -0.01 -0.14 -0.04 3.95 3.36 1tj4A1 SER 161 HB3 -0.22 0.10 -0.04 -0.04 3.93 3.73 1tj4A1 ASN 162 H 0.03 0.07 -0.04 -0.55 8.53 8.04 1tj4A1 ASN 162 HA 0.03 0.32 0.42 -0.75 4.76 4.78 1tj4A1 ASN 162 HB2 -0.01 -0.22 0.13 -0.04 2.88 2.74 1tj4A1 ASN 162 HB3 0.01 0.12 0.07 -0.04 2.79 2.95 1tj4A1 ASN 162 HD21 0.00 0.11 -0.03 -0.04 7.03 7.08 1tj4A1 ASN 162 HD22 0.00 0.10 -0.00 -0.04 7.74 7.80 1tj4A1 LYS 163 H -0.01 0.10 0.04 -0.55 8.42 7.99 1tj4A1 LYS 163 HA -0.01 0.14 0.19 -0.75 4.32 3.89 1tj4A1 LYS 163 HB2 -0.09 -0.13 -0.01 -0.04 1.87 1.61 1tj4A1 LYS 163 HB3 -0.07 0.03 -0.07 -0.04 1.79 1.63 1tj4A1 LYS 163 HG2 0.01 -0.01 -0.22 -0.04 1.46 1.19 1tj4A1 LYS 163 HG3 -0.00 0.03 -0.03 -0.04 1.46 1.42 1tj4A1 LYS 163 HD2 -0.05 -0.02 0.12 -0.04 1.69 1.70 1tj4A1 LYS 163 HD3 -0.03 0.07 -0.04 -0.04 1.68 1.64 1tj4A1 LYS 163 HE2 0.03 -0.05 -0.47 -0.04 2.99 2.46 1tj4A1 LYS 163 HE3 0.02 0.04 -0.08 -0.04 2.99 2.93 1tj4A1 GLY 164 H -0.05 -0.03 -0.44 -0.55 8.43 7.36 1tj4A1 GLY 164 HA2 -0.08 0.11 0.19 -0.51 4.01 3.71 1tj4A1 GLY 164 HA3 -0.05 0.34 -0.11 -0.51 4.01 3.68 1tj4A1 ASN 165 H 0.05 0.09 -0.39 -0.55 8.53 7.74 1tj4A1 ASN 165 HA 0.10 0.10 0.40 -0.75 4.76 4.60 1tj4A1 ASN 165 HB2 0.20 0.01 -0.29 -0.04 2.88 2.77 1tj4A1 ASN 165 HB3 0.35 0.14 -0.15 -0.04 2.79 3.08 1tj4A1 ASN 165 HD21 0.05 0.12 0.02 -0.04 7.03 7.17 1tj4A1 ASN 165 HD22 0.06 -0.14 -0.14 -0.04 7.74 7.48 1tj4A1 ALA 166 H 0.05 0.35 -0.46 -0.55 8.40 7.80 1tj4A1 ALA 166 HA -0.76 0.09 0.36 -0.75 4.34 3.27 1tj4A1 ALA 166 HB3 -0.15 0.06 0.01 -0.04 1.41 1.30 1tj4A1 THR 167 H -0.10 0.44 -0.34 -0.55 8.28 7.74 1tj4A1 THR 167 HA -0.17 -0.01 0.30 -0.75 4.39 3.76 1tj4A1 THR 167 HB -0.08 0.13 0.14 -0.04 4.32 4.46 1tj4A1 THR 167 HG23 -0.09 0.00 -0.24 -0.04 1.22 0.85 1tj4A1 GLN 168 H -0.04 0.54 -0.19 -0.55 8.47 8.24 1tj4A1 GLN 168 HA -0.05 0.02 0.35 -0.75 4.36 3.93 1tj4A1 GLN 168 HB2 0.04 0.07 0.11 -0.04 2.15 2.33 1tj4A1 GLN 168 HB3 0.03 -0.01 -0.04 -0.04 2.02 1.96 1tj4A1 GLN 168 HG2 0.00 -0.04 0.01 -0.04 2.40 2.34 1tj4A1 GLN 168 HG3 -0.01 0.06 0.04 -0.04 2.39 2.44 1tj4A1 GLN 168 HE21 0.04 0.04 -0.06 -0.04 6.97 6.95 1tj4A1 GLN 168 HE22 0.03 -0.10 0.01 -0.04 7.69 7.58 1tj4A1 TYR 169 H -0.02 0.51 -0.40 -0.55 8.29 7.83 1tj4A1 TYR 169 HA -0.11 0.02 0.39 -0.75 4.56 4.10 1tj4A1 TYR 169 HB2 -0.23 0.06 0.10 -0.04 3.06 2.95 1tj4A1 TYR 169 HB3 -0.68 0.21 0.18 -0.04 2.98 2.64 1tj4A1 TYR 169 HD2 -0.40 0.04 -0.04 -0.04 7.15 6.71 1tj4A1 TYR 169 HE2 -0.03 -0.03 -0.06 -0.04 6.85 6.69 1tj4A1 LEU 170 H -0.23 0.52 -0.22 -0.55 8.37 7.90 1tj4A1 LEU 170 HA -0.53 -0.03 0.35 -0.75 4.35 3.38 1tj4A1 LEU 170 HB2 -0.35 0.06 0.06 -0.04 1.64 1.37 1tj4A1 LEU 170 HB3 -0.28 0.14 0.05 -0.04 1.64 1.51 1tj4A1 LEU 170 HG -0.54 0.02 -0.17 -0.04 1.64 0.92 1tj4A1 LEU 170 HD13 -1.08 -0.02 -0.07 -0.04 0.93 -0.28 1tj4A1 LEU 170 HD23 -0.32 -0.02 -0.17 -0.04 0.89 0.34 1tj4A1 GLN 171 H -0.19 0.63 -0.13 -0.55 8.47 8.24 1tj4A1 GLN 171 HA -0.18 -0.02 0.34 -0.75 4.36 3.75 1tj4A1 GLN 171 HB2 -0.10 0.07 0.09 -0.04 2.15 2.17 1tj4A1 GLN 171 HB3 -0.09 0.29 -0.01 -0.04 2.02 2.18 1tj4A1 GLN 171 HG2 -0.10 -0.03 -0.15 -0.04 2.40 2.08 1tj4A1 GLN 171 HG3 -0.11 0.14 -0.12 -0.04 2.39 2.26 1tj4A1 GLN 171 HE21 -0.02 -0.09 -0.09 -0.04 6.97 6.73 1tj4A1 GLN 171 HE22 -0.05 0.04 -0.03 -0.04 7.69 7.62 1tj4A1 GLN 172 H -0.18 0.48 -0.29 -0.55 8.47 7.94 1tj4A1 GLN 172 HA -0.12 0.05 0.51 -0.75 4.36 4.05 1tj4A1 HIS 173 H -0.31 0.50 -0.09 -0.55 8.41 7.96 1tj4A1 HIS 173 HA -0.30 -0.01 0.39 -0.75 4.63 3.97 1tj4A1 HIS 173 HB2 -0.74 -0.02 0.08 -0.04 3.26 2.54 1tj4A1 HIS 173 HB3 -0.56 0.09 0.13 -0.04 3.20 2.83 1tj4A1 HIS 173 HD2 -0.41 0.02 -0.15 -0.04 6.97 6.39 1tj4A1 HIS 173 HE1 0.02 -0.05 0.01 -0.04 7.75 7.68 1tj4A1 LEU 174 H -0.29 0.44 -0.30 -0.55 8.37 7.67 1tj4A1 LEU 174 HA -0.37 0.12 0.69 -0.75 4.35 4.03 1tj4A1 LEU 174 HB2 -0.35 0.00 -0.01 -0.04 1.64 1.24 1tj4A1 LEU 174 HB3 -0.57 0.01 0.03 -0.04 1.64 1.07 1tj4A1 LEU 174 HG -0.50 0.03 -0.07 -0.04 1.64 1.07 1tj4A1 LEU 174 HD13 -0.69 -0.03 -0.12 -0.04 0.93 0.04 1tj4A1 LEU 174 HD23 -0.61 0.00 -0.08 -0.04 0.89 0.16 1tj4A1 ALA 175 H -0.19 0.19 -0.38 -0.55 8.40 7.48 1tj4A1 ALA 175 HA -0.10 -0.03 0.32 -0.75 4.34 3.78 1tj4A1 ALA 175 HB3 -0.08 0.04 0.03 -0.04 1.41 1.35 1tj4A1 MET 176 H -0.12 0.49 -0.00 -0.55 8.47 8.29 1tj4A1 MET 176 HA -0.01 0.17 0.74 -0.75 4.52 4.66 1tj4A1 MET 176 HB2 -0.10 -0.11 0.01 -0.04 2.15 1.90 1tj4A1 MET 176 HB3 -0.03 0.01 -0.13 -0.04 2.03 1.84 1tj4A1 MET 176 HG2 -0.14 0.07 -0.29 -0.04 2.63 2.23 1tj4A1 MET 176 HG3 -0.04 -0.12 -0.14 -0.04 2.56 2.22 1tj4A1 MET 176 HE3 0.10 -0.00 -0.38 -0.04 2.10 1.77 1tj4A1 GLU 177 H 0.00 0.16 0.10 -0.55 8.60 8.32 1tj4A1 GLU 177 HA -0.01 0.19 0.57 -0.75 4.29 4.29 1tj4A1 PRO 178 HA -0.00 0.05 0.40 -0.51 4.44 4.37 1tj4A1 PRO 178 HB2 0.02 0.07 0.03 -0.04 2.28 2.37 1tj4A1 PRO 178 HB3 0.02 0.01 -0.30 -0.04 2.02 1.70 1tj4A1 PRO 178 HG2 0.01 0.04 0.05 -0.04 2.03 2.09 1tj4A1 PRO 178 HG3 0.00 0.02 0.00 -0.04 2.03 2.01 1tj4A1 PRO 178 HD2 0.01 0.09 0.20 -0.04 3.68 3.95 1tj4A1 PRO 178 HD3 -0.01 0.20 0.20 -0.04 3.65 4.00 1tj4A1 SER 179 H 0.04 0.08 -0.18 -0.55 8.46 7.86 1tj4A1 SER 179 HA 0.07 0.15 0.54 -0.75 4.49 4.50 1tj4A1 SER 179 HB2 0.05 0.06 0.11 -0.04 3.95 4.13 1tj4A1 SER 179 HB3 0.04 -0.01 0.10 -0.04 3.93 4.01 1tj4A1 GLN 180 H 0.06 0.22 -0.55 -0.55 8.47 7.65 1tj4A1 GLN 180 HA 0.29 0.22 0.77 -0.75 4.36 4.88 1tj4A1 GLN 180 HB2 0.03 0.06 0.05 -0.04 2.15 2.25 1tj4A1 GLN 180 HB3 0.05 0.01 0.04 -0.04 2.02 2.08 1tj4A1 GLN 180 HG2 0.11 0.13 0.05 -0.04 2.40 2.64 1tj4A1 GLN 180 HG3 0.08 -0.15 -0.07 -0.04 2.39 2.20 1tj4A1 GLN 180 HE21 0.04 0.07 0.03 -0.04 6.97 7.07 1tj4A1 GLN 180 HE22 0.06 0.02 0.06 -0.04 7.69 7.80 1tj4A1 THR 181 H 0.02 0.25 -0.32 -0.55 8.28 7.68 1tj4A1 THR 181 HA -0.16 0.17 1.06 -0.75 4.39 4.71 1tj4A1 THR 181 HB -0.04 -0.01 0.12 -0.04 4.32 4.35 1tj4A1 THR 181 HG23 -0.08 -0.02 -0.17 -0.04 1.22 0.92 1tj4A1 LEU 182 H -0.18 0.67 0.36 -0.55 8.37 8.68 1tj4A1 LEU 182 HA -0.07 0.49 0.90 -0.75 4.35 4.92 1tj4A1 LEU 182 HB2 -0.40 0.08 -0.18 -0.04 1.64 1.10 1tj4A1 LEU 182 HB3 -0.20 -0.09 0.09 -0.04 1.64 1.39 1tj4A1 LEU 182 HG 0.08 -0.11 -0.35 -0.04 1.64 1.23 1tj4A1 LEU 182 HD13 0.21 0.05 -0.26 -0.04 0.93 0.89 1tj4A1 LEU 182 HD23 0.17 -0.02 -0.19 -0.04 0.89 0.81 1tj4A1 VAL 183 H 0.02 0.71 0.31 -0.55 8.24 8.74 1tj4A1 VAL 183 HA -0.03 0.37 1.12 -0.75 4.13 4.83 1tj4A1 VAL 183 HB -0.27 -0.15 -0.06 -0.04 2.12 1.60 1tj4A1 VAL 183 HG13 -0.11 0.00 -0.15 -0.04 0.97 0.67 1tj4A1 VAL 183 HG23 -0.14 0.07 -0.17 -0.04 0.95 0.67 1tj4A1 CYS 184 H 0.04 0.56 0.44 -0.55 8.50 8.99 1tj4A1 CYS 184 HA 0.24 0.32 1.09 -0.75 4.58 5.47 1tj4A1 CYS 184 HB2 0.18 -0.18 0.15 -0.04 2.97 3.08 1tj4A1 CYS 184 HB3 0.17 0.00 0.00 -0.04 2.97 3.10 1tj4A1 GLY 185 H 0.44 0.61 0.35 -0.55 8.43 9.28 1tj4A1 GLY 185 HA2 0.11 0.08 0.96 -0.51 4.01 4.64 1tj4A1 GLY 185 HA3 0.24 0.01 0.30 -0.51 4.01 4.05 1tj4A1 ASP 186 H 0.09 -0.14 0.23 -0.55 8.40 8.03 1tj4A1 ASP 186 HA 0.03 0.24 0.84 -0.75 4.63 4.98 1tj4A1 ASP 186 HB2 -0.01 0.11 -0.02 -0.04 2.71 2.75 1tj4A1 ASP 186 HB3 0.04 0.03 -0.35 -0.04 2.70 2.37 1tj4A1 SER 187 H 0.06 -0.04 0.21 -0.55 8.46 8.14 1tj4A1 SER 187 HA 0.01 0.23 1.02 -0.75 4.49 4.99 1tj4A1 SER 187 HB2 -0.01 -0.21 0.32 -0.04 3.95 4.00 1tj4A1 SER 187 HB3 0.01 0.19 -0.05 -0.04 3.93 4.04 1tj4A1 GLY 188 H -0.02 0.06 0.29 -0.55 8.43 8.21 1tj4A1 GLY 188 HA2 -0.01 0.16 0.43 -0.51 4.01 4.09 1tj4A1 GLY 188 HA3 -0.01 0.38 0.43 -0.51 4.01 4.29 1tj4A1 ASN 189 H 0.01 0.02 -0.30 -0.55 8.53 7.72 1tj4A1 ASN 189 HA 0.01 0.22 0.55 -0.75 4.76 4.79 1tj4A1 ASN 189 HB2 0.03 0.11 0.09 -0.04 2.88 3.07 1tj4A1 ASN 189 HB3 0.04 0.01 -0.03 -0.04 2.79 2.77 1tj4A1 ASN 189 HD21 0.04 -0.08 -0.02 -0.04 7.03 6.93 1tj4A1 ASN 189 HD22 0.05 0.08 -0.02 -0.04 7.74 7.80 1tj4A1 ASP 190 H -0.02 0.26 -0.60 -0.55 8.40 7.48 1tj4A1 ASP 190 HA -0.12 0.20 0.80 -0.75 4.63 4.76 1tj4A1 ASP 190 HB2 0.10 0.23 0.10 -0.04 2.71 3.10 1tj4A1 ASP 190 HB3 -0.01 0.10 0.04 -0.04 2.70 2.79 1tj4A1 ILE 191 H -0.11 0.20 -0.11 -0.55 8.25 7.68 1tj4A1 ILE 191 HA -0.43 0.11 0.32 -0.75 4.18 3.42 1tj4A1 ILE 191 HB -0.20 0.08 0.13 -0.04 1.89 1.86 1tj4A1 ILE 191 HG12 -0.58 0.06 0.00 -0.04 1.49 0.93 1tj4A1 ILE 191 HG13 -0.15 -0.15 0.10 -0.04 1.21 0.97 1tj4A1 ILE 191 HG23 -0.77 0.04 -0.15 -0.04 0.93 0.01 1tj4A1 ILE 191 HD13 0.03 0.03 0.03 -0.04 0.88 0.92 1tj4A1 GLY 192 H -0.16 0.06 -0.39 -0.55 8.43 7.40 1tj4A1 GLY 192 HA2 -0.12 0.20 0.29 -0.51 4.01 3.86 1tj4A1 GLY 192 HA3 -0.10 -0.15 0.19 -0.51 4.01 3.44 1tj4A1 LEU 193 H -0.31 0.23 -0.47 -0.55 8.37 7.28 1tj4A1 LEU 193 HA -0.21 0.04 0.30 -0.75 4.35 3.72 1tj4A1 LEU 193 HB2 -0.87 0.18 0.03 -0.04 1.64 0.93 1tj4A1 LEU 193 HB3 -0.54 0.07 -0.13 -0.04 1.64 1.00 1tj4A1 LEU 193 HG -0.22 -0.19 -0.12 -0.04 1.64 1.07 1tj4A1 LEU 193 HD13 -0.24 -0.02 -0.11 -0.04 0.93 0.52 1tj4A1 LEU 193 HD23 -0.15 0.02 -0.21 -0.04 0.89 0.51 1tj4A1 PHE 194 H -0.57 0.20 -0.20 -0.55 8.34 7.23 1tj4A1 PHE 194 HA 0.05 0.21 0.43 -0.75 4.62 4.55 1tj4A1 PHE 194 HB2 -1.19 0.01 -0.02 -0.04 3.15 1.91 1tj4A1 PHE 194 HB3 -0.54 0.04 0.01 -0.04 3.06 2.53 1tj4A1 PHE 194 HD2 -0.25 0.02 -0.18 -0.04 7.28 6.84 1tj4A1 PHE 194 HE2 -0.03 -0.10 -0.18 -0.04 7.38 7.03 1tj4A1 PHE 194 HZ -0.01 -0.19 -0.00 -0.04 7.32 7.07 1tj4A1 GLU 195 H -0.10 0.18 -0.50 -0.55 8.60 7.63 1tj4A1 GLU 195 HA 0.31 0.10 0.52 -0.75 4.29 4.46 1tj4A1 GLU 195 HB2 -0.02 0.04 0.02 -0.04 2.09 2.09 1tj4A1 GLU 195 HB3 0.04 -0.02 0.05 -0.04 1.99 2.02 1tj4A1 GLU 195 HG2 0.14 0.02 -0.06 -0.04 2.34 2.40 1tj4A1 GLU 195 HG3 -0.18 0.19 -0.12 -0.04 2.34 2.19 1tj4A1 THR 196 H 0.05 0.20 -0.54 -0.55 8.28 7.43 1tj4A1 THR 196 HA 0.06 0.03 0.49 -0.75 4.39 4.21 1tj4A1 THR 196 HB -0.01 0.53 0.19 -0.04 4.32 4.98 1tj4A1 THR 196 HG23 0.01 -0.17 -0.08 -0.04 1.22 0.93 1tj4A1 SER 197 H 0.05 0.08 0.07 -0.55 8.46 8.13 1tj4A1 SER 197 HA 0.10 0.23 0.56 -0.75 4.49 4.62 1tj4A1 SER 197 HB2 0.05 -0.00 0.16 -0.04 3.95 4.11 1tj4A1 SER 197 HB3 0.06 0.02 0.07 -0.04 3.93 4.04 1tj4A1 ALA 198 H 0.06 0.05 -0.78 -0.55 8.40 7.18 1tj4A1 ALA 198 HA 0.02 0.33 0.75 -0.75 4.34 4.68 1tj4A1 ALA 198 HB3 -0.01 -0.03 -0.10 -0.04 1.41 1.23 1tj4A1 ARG 199 H -0.01 0.45 0.30 -0.55 8.46 8.64 1tj4A1 ARG 199 HA -0.14 0.09 0.52 -0.75 4.34 4.06 1tj4A1 ARG 199 HB2 -0.19 0.02 0.20 -0.04 1.90 1.90 1tj4A1 ARG 199 HB3 -1.54 -0.02 0.13 -0.04 1.80 0.33 1tj4A1 ARG 199 HG2 0.02 0.07 0.23 -0.04 1.67 1.95 1tj4A1 ARG 199 HG3 -0.09 0.04 0.09 -0.04 1.67 1.67 1tj4A1 ARG 199 HD2 -0.16 -0.00 0.07 -0.04 3.22 3.09 1tj4A1 ARG 199 HD3 -0.15 0.00 0.08 -0.04 3.22 3.11 1tj4A1 GLY 200 H 0.22 0.59 0.38 -0.55 8.43 9.07 1tj4A1 GLY 200 HA2 0.25 0.16 1.06 -0.51 4.01 4.97 1tj4A1 GLY 200 HA3 0.55 -0.04 0.31 -0.51 4.01 4.32 1tj4A1 VAL 201 H 0.45 0.60 0.40 -0.55 8.24 9.13 1tj4A1 VAL 201 HA 0.37 0.36 1.09 -0.75 4.13 5.19 1tj4A1 VAL 201 HB 0.44 0.06 -0.09 -0.04 2.12 2.49 1tj4A1 VAL 201 HG13 0.23 -0.02 -0.07 -0.04 0.97 1.07 1tj4A1 VAL 201 HG23 0.25 0.01 -0.25 -0.04 0.95 0.92 1tj4A1 ILE 202 H -0.04 0.79 0.36 -0.55 8.25 8.81 1tj4A1 ILE 202 HA -0.03 0.09 0.91 -0.75 4.18 4.39 1tj4A1 ILE 202 HB -0.38 0.02 0.17 -0.04 1.89 1.65 1tj4A1 ILE 202 HG12 -0.86 -0.09 -0.16 -0.04 1.49 0.35 1tj4A1 ILE 202 HG13 -0.52 0.02 -0.21 -0.04 1.21 0.47 1tj4A1 ILE 202 HG23 -0.19 0.04 -0.13 -0.04 0.93 0.60 1tj4A1 ILE 202 HD13 -0.48 0.01 -0.15 -0.04 0.88 0.22 1tj4A1 VAL 203 H 0.03 0.36 0.24 -0.55 8.24 8.32 1tj4A1 VAL 203 HA -0.01 0.08 0.40 -0.75 4.13 3.84 1tj4A1 VAL 203 HB -0.07 -0.23 0.17 -0.04 2.12 1.95 1tj4A1 VAL 203 HG13 0.04 0.04 -0.01 -0.04 0.97 1.01 1tj4A1 VAL 203 HG23 -0.04 0.06 -0.04 -0.04 0.95 0.89 1tj4A1 ARG 204 H -0.06 0.46 0.23 -0.55 8.46 8.55 1tj4A1 ARG 204 HA -0.09 0.23 0.40 -0.75 4.34 4.13 1tj4A1 ARG 204 HB2 -0.05 0.14 -0.62 -0.04 1.90 1.34 1tj4A1 ARG 204 HB3 -0.05 -0.23 -0.18 -0.04 1.80 1.31 1tj4A1 ARG 204 HG2 -0.03 0.01 -0.03 -0.04 1.67 1.57 1tj4A1 ARG 204 HG3 -0.05 -0.07 -0.05 -0.04 1.67 1.46 1tj4A1 ARG 204 HD2 -0.09 0.42 0.15 -0.04 3.22 3.66 1tj4A1 ARG 204 HD3 -0.06 -0.07 0.21 -0.04 3.22 3.26 1tj4A1 ASN 205 H -0.13 -0.08 -0.06 -0.55 8.53 7.71 1tj4A1 ASN 205 HA -0.07 0.18 0.46 -0.75 4.76 4.58 1tj4A1 ASN 205 HB2 -0.13 0.03 0.20 -0.04 2.88 2.93 1tj4A1 ASN 205 HB3 -0.16 -0.02 0.11 -0.04 2.79 2.68 1tj4A1 ASN 205 HD21 -0.38 0.50 0.19 -0.04 7.03 7.29 1tj4A1 ASN 205 HD22 -0.23 -0.04 0.08 -0.04 7.74 7.52 1tj4A1 ALA 206 H -0.07 0.41 -1.01 -0.55 8.40 7.18 1tj4A1 ALA 206 HA -0.03 -0.07 0.45 -0.75 4.34 3.93 1tj4A1 ALA 206 HB3 -0.05 0.02 0.04 -0.04 1.41 1.38 1tj4A1 GLN 207 H -0.01 0.92 0.51 -0.55 8.47 9.34 1tj4A1 GLN 207 HA -0.01 0.23 0.63 -0.75 4.36 4.46 1tj4A1 GLN 207 HB2 -0.01 -0.22 0.39 -0.04 2.15 2.26 1tj4A1 GLN 207 HB3 -0.04 -0.11 0.24 -0.04 2.02 2.08 1tj4A1 GLN 207 HG2 -0.01 0.16 0.11 -0.04 2.40 2.61 1tj4A1 GLN 207 HG3 -0.02 -0.26 0.19 -0.04 2.39 2.26 1tj4A1 GLN 207 HE21 -0.01 0.06 0.03 -0.04 6.97 7.01 1tj4A1 GLN 207 HE22 -0.01 0.03 0.01 -0.04 7.69 7.67 1tj4A1 PRO 208 HA 0.05 0.15 0.39 -0.51 4.44 4.52 1tj4A1 PRO 208 HB2 0.00 -0.04 0.09 -0.04 2.28 2.28 1tj4A1 PRO 208 HB3 0.04 0.11 0.09 -0.04 2.02 2.21 1tj4A1 PRO 208 HG2 -0.00 0.08 0.10 -0.04 2.03 2.17 1tj4A1 PRO 208 HG3 0.01 0.15 0.12 -0.04 2.03 2.26 1tj4A1 PRO 208 HD2 -0.03 -0.03 0.24 -0.04 3.68 3.82 1tj4A1 PRO 208 HD3 -0.01 0.25 0.30 -0.04 3.65 4.15 1tj4A1 GLU 209 H -0.02 0.04 -0.12 -0.55 8.60 7.96 1tj4A1 GLU 209 HA 0.06 0.15 0.36 -0.75 4.29 4.12 1tj4A1 GLU 209 HB2 0.02 -0.09 0.01 -0.04 2.09 1.99 1tj4A1 GLU 209 HB3 0.01 0.15 0.12 -0.04 1.99 2.24 1tj4A1 GLU 209 HG2 -0.23 0.18 0.11 -0.04 2.34 2.36 1tj4A1 GLU 209 HG3 -0.13 0.09 0.10 -0.04 2.34 2.36 1tj4A1 LEU 210 H 0.05 0.08 -0.31 -0.55 8.37 7.65 1tj4A1 LEU 210 HA 0.17 0.05 0.33 -0.75 4.35 4.15 1tj4A1 LEU 210 HB2 0.03 -0.23 -0.27 -0.04 1.64 1.13 1tj4A1 LEU 210 HB3 0.02 0.21 -0.08 -0.04 1.64 1.75 1tj4A1 LEU 210 HG -0.10 0.10 -0.28 -0.04 1.64 1.33 1tj4A1 LEU 210 HD13 -0.14 0.01 -0.14 -0.04 0.93 0.63 1tj4A1 LEU 210 HD23 -0.02 -0.02 -0.30 -0.04 0.89 0.50 1tj4A1 LEU 211 H 0.08 0.43 -0.14 -0.55 8.37 8.20 1tj4A1 LEU 211 HA 0.10 0.06 0.34 -0.75 4.35 4.10 1tj4A1 LEU 211 HB2 0.08 0.00 0.06 -0.04 1.64 1.74 1tj4A1 LEU 211 HB3 0.06 0.03 -0.02 -0.04 1.64 1.66 1tj4A1 LEU 211 HG 0.01 0.07 -0.26 -0.04 1.64 1.42 1tj4A1 LEU 211 HD13 -0.00 0.02 -0.07 -0.04 0.93 0.84 1tj4A1 LEU 211 HD23 -0.05 0.00 -0.07 -0.04 0.89 0.73 1tj4A1 HIS 212 H 0.24 0.70 -0.17 -0.55 8.41 8.63 1tj4A1 HIS 212 HA 0.09 0.05 0.41 -0.75 4.63 4.42 1tj4A1 HIS 212 HB2 0.08 -0.01 0.08 -0.04 3.26 3.37 1tj4A1 HIS 212 HB3 0.14 0.05 0.16 -0.04 3.20 3.51 1tj4A1 HIS 212 HD2 0.18 0.02 -0.52 -0.04 6.97 6.61 1tj4A1 HIS 212 HE1 0.04 0.01 -0.02 -0.04 7.75 7.73 1tj4A1 TRP 213 H 0.49 0.57 -0.07 -0.55 7.97 8.41 1tj4A1 TRP 213 HA 0.42 0.00 0.39 -0.75 4.62 4.67 1tj4A1 TRP 213 HB2 0.17 -0.01 0.14 -0.04 3.23 3.48 1tj4A1 TRP 213 HB3 0.13 0.09 0.16 -0.04 3.23 3.57 1tj4A1 TRP 213 HD1 0.04 -0.02 0.01 -0.04 7.22 7.21 1tj4A1 TRP 213 HE1 -0.57 0.03 -0.07 -0.04 10.20 9.55 1tj4A1 TRP 213 HE3 0.04 0.07 -0.29 -0.04 7.59 7.36 1tj4A1 TRP 213 HZ2 -0.04 0.06 -0.20 -0.04 7.44 7.22 1tj4A1 TRP 213 HZ3 -0.40 0.01 -0.16 -0.04 7.13 6.54 1tj4A1 TRP 213 HH2 0.05 0.27 -0.20 -0.04 7.19 7.27 1tj4A1 TYR 214 H 0.52 0.66 -0.19 -0.55 8.29 8.73 1tj4A1 TYR 214 HA 0.05 -0.05 0.35 -0.75 4.56 4.16 1tj4A1 TYR 214 HB2 0.14 -0.06 0.03 -0.04 3.06 3.14 1tj4A1 TYR 214 HB3 0.06 0.16 0.08 -0.04 2.98 3.25 1tj4A1 TYR 214 HD2 0.05 -0.01 -0.10 -0.04 7.15 7.04 1tj4A1 TYR 214 HE2 0.10 0.02 -0.15 -0.04 6.85 6.78 1tj4A1 ASP 215 H 0.02 0.38 -0.40 -0.55 8.40 7.85 1tj4A1 ASP 215 HA -0.20 0.05 0.47 -0.75 4.63 4.20 1tj4A1 ASP 215 HB2 -0.25 0.16 0.20 -0.04 2.71 2.78 1tj4A1 ASP 215 HB3 -0.20 -0.06 0.02 -0.04 2.70 2.42 1tj4A1 GLN 216 H -0.26 0.31 -0.08 -0.55 8.47 7.90 1tj4A1 GLN 216 HA -0.41 0.13 0.71 -0.75 4.36 4.03 1tj4A1 GLN 216 HB2 -0.37 0.01 0.13 -0.04 2.15 1.88 1tj4A1 GLN 216 HB3 -0.74 -0.04 0.03 -0.04 2.02 1.23 1tj4A1 GLN 216 HG2 -0.26 -0.01 -0.02 -0.04 2.40 2.07 1tj4A1 GLN 216 HG3 -0.31 0.10 0.03 -0.04 2.39 2.16 1tj4A1 GLN 216 HE21 0.19 -0.05 -0.02 -0.04 6.97 7.05 1tj4A1 GLN 216 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 1tj4A1 TRP 217 H -0.54 0.61 0.13 -0.55 7.97 7.61 1tj4A1 TRP 217 HA -0.35 0.25 0.96 -0.75 4.62 4.72 1tj4A1 TRP 217 HB2 -2.35 -0.03 -0.06 -0.04 3.23 0.75 1tj4A1 TRP 217 HB3 -0.45 -0.01 0.05 -0.04 3.23 2.78 1tj4A1 TRP 217 HD1 -1.09 0.11 0.09 -0.04 7.22 6.28 1tj4A1 TRP 217 HE1 -0.06 -0.05 -0.03 -0.04 10.20 10.02 1tj4A1 TRP 217 HE3 -0.03 0.04 -0.00 -0.04 7.59 7.55 1tj4A1 TRP 217 HZ2 0.04 -0.04 -0.03 -0.04 7.44 7.37 1tj4A1 TRP 217 HZ3 0.03 -0.00 -0.01 -0.04 7.13 7.10 1tj4A1 TRP 217 HH2 0.04 -0.02 -0.02 -0.04 7.19 7.15 1tj4A1 GLY 218 H -0.46 0.28 -0.10 -0.55 8.43 7.61 1tj4A1 GLY 218 HA2 0.29 -0.15 0.37 -0.51 4.01 4.01 1tj4A1 GLY 218 HA3 -0.68 0.16 0.39 -0.51 4.01 3.37 1tj4A1 ASP 219 H 0.67 0.02 0.23 -0.55 8.40 8.77 1tj4A1 ASP 219 HA 0.01 0.22 0.80 -0.75 4.63 4.92 1tj4A1 SER 220 H 0.03 0.14 0.17 -0.55 8.46 8.25 1tj4A1 SER 220 HA 0.13 0.18 0.45 -0.75 4.49 4.50 1tj4A1 SER 220 HB2 0.10 0.04 0.05 -0.04 3.95 4.10 1tj4A1 SER 220 HB3 0.06 0.01 0.11 -0.04 3.93 4.08 1tj4A1 ARG 221 H -0.02 0.01 -0.25 -0.55 8.46 7.64 1tj4A1 ARG 221 HA 0.22 0.13 0.49 -0.75 4.34 4.42 1tj4A1 ARG 221 HB2 0.02 0.04 -0.02 -0.04 1.90 1.90 1tj4A1 ARG 221 HB3 -0.04 -0.09 0.02 -0.04 1.80 1.65 1tj4A1 ARG 221 HG2 -0.18 -0.04 -0.49 -0.04 1.67 0.92 1tj4A1 ARG 221 HG3 0.06 0.01 -0.20 -0.04 1.67 1.49 1tj4A1 ARG 221 HD2 0.13 0.29 -0.12 -0.04 3.22 3.49 1tj4A1 ARG 221 HD3 0.03 -0.04 -0.31 -0.04 3.22 2.86 1tj4A1 HIS 222 H 0.16 0.25 -0.45 -0.55 8.41 7.83 1tj4A1 HIS 222 HA 0.42 0.10 0.76 -0.75 4.63 5.15 1tj4A1 HIS 222 HB2 0.47 0.18 0.11 -0.04 3.26 3.98 1tj4A1 HIS 222 HB3 0.52 -0.08 -0.07 -0.04 3.20 3.53 1tj4A1 HIS 222 HD2 0.44 0.03 -0.11 -0.04 6.97 7.29 1tj4A1 HIS 222 HE1 0.57 0.12 -0.01 -0.04 7.75 8.38 1tj4A1 TYR 223 H 0.52 0.53 0.29 -0.55 8.29 9.08 1tj4A1 TYR 223 HA 0.11 0.19 0.95 -0.75 4.56 5.07 1tj4A1 TYR 223 HB2 0.11 0.12 -0.11 -0.04 3.06 3.13 1tj4A1 TYR 223 HB3 0.27 0.02 0.18 -0.04 2.98 3.41 1tj4A1 TYR 223 HD2 -0.36 -0.02 -0.13 -0.04 7.15 6.60 1tj4A1 TYR 223 HE2 -0.37 -0.10 -0.10 -0.04 6.85 6.25 1tj4A1 ARG 224 H -0.49 0.26 0.10 -0.55 8.46 7.77 1tj4A1 ARG 224 HA -0.44 0.08 0.80 -0.75 4.34 4.02 1tj4A1 ARG 224 HB2 -0.35 0.02 0.14 -0.04 1.90 1.67 1tj4A1 ARG 224 HB3 -0.34 0.03 0.05 -0.04 1.80 1.50 1tj4A1 ARG 224 HG2 -1.21 -0.05 -0.06 -0.04 1.67 0.31 1tj4A1 ARG 224 HG3 -0.48 0.01 -0.03 -0.04 1.67 1.13 1tj4A1 ARG 224 HD2 -0.30 0.16 -0.02 -0.04 3.22 3.03 1tj4A1 ARG 224 HD3 -0.36 -0.08 -0.03 -0.04 3.22 2.72 1tj4A1 ALA 225 H -0.21 0.44 0.18 -0.55 8.40 8.26 1tj4A1 ALA 225 HA -0.24 0.07 0.48 -0.75 4.34 3.89 1tj4A1 ALA 225 HB3 0.07 -0.04 0.06 -0.04 1.41 1.45 1tj4A1 GLN 226 H -0.02 0.07 0.20 -0.55 8.47 8.17 1tj4A1 GLN 226 HA -0.07 0.19 0.67 -0.75 4.36 4.40 1tj4A1 GLN 226 HB2 -0.01 -0.05 0.07 -0.04 2.15 2.12 1tj4A1 GLN 226 HB3 -0.03 -0.00 0.06 -0.04 2.02 2.01 1tj4A1 GLN 226 HG2 -0.08 0.09 -0.03 -0.04 2.40 2.34 1tj4A1 GLN 226 HG3 -0.03 0.01 0.06 -0.04 2.39 2.38 1tj4A1 GLN 226 HE21 -0.02 -0.01 0.00 -0.04 6.97 6.90 1tj4A1 GLN 226 HE22 -0.05 0.04 -0.00 -0.04 7.69 7.64 1tj4A1 SER 227 H 0.01 -0.03 0.04 -0.55 8.46 7.94 1tj4A1 SER 227 HA 0.01 0.14 0.56 -0.75 4.49 4.45 1tj4A1 SER 227 HB2 0.03 -0.02 -0.39 -0.04 3.95 3.53 1tj4A1 SER 227 HB3 0.03 -0.04 -0.11 -0.04 3.93 3.78 1tj4A1 SER 228 H 0.05 0.17 0.17 -0.55 8.46 8.30 1tj4A1 SER 228 HA -0.07 -0.03 0.92 -0.75 4.49 4.55 1tj4A1 SER 228 HB2 -0.25 -0.01 0.14 -0.04 3.95 3.79 1tj4A1 SER 228 HB3 -0.02 0.13 0.03 -0.04 3.93 4.03 1tj4A1 HIS 229 H -0.28 0.16 0.15 -0.55 8.41 7.89 1tj4A1 HIS 229 HA 0.01 0.32 0.23 -0.75 4.63 4.44 1tj4A1 HIS 229 HB2 -0.03 0.03 -0.07 -0.04 3.26 3.15 1tj4A1 HIS 229 HB3 -0.03 -0.09 -0.00 -0.04 3.20 3.04 1tj4A1 HIS 229 HD2 0.01 0.11 -0.11 -0.04 6.97 6.94 1tj4A1 HIS 229 HE1 -0.00 0.08 -0.06 -0.04 7.75 7.72 1tj4A1 ALA 230 H 0.04 0.09 0.13 -0.55 8.40 8.11 1tj4A1 ALA 230 HA -0.17 0.05 0.32 -0.75 4.34 3.78 1tj4A1 ALA 230 HB3 -0.34 0.05 -0.05 -0.04 1.41 1.03 1tj4A1 GLY 231 H 0.03 0.23 -0.36 -0.55 8.43 7.78 1tj4A1 GLY 231 HA2 0.08 0.09 0.40 -0.51 4.01 4.07 1tj4A1 GLY 231 HA3 0.07 0.05 0.26 -0.51 4.01 3.88 1tj4A1 ALA 232 H 0.02 0.64 -0.50 -0.55 8.40 8.02 1tj4A1 ALA 232 HA 0.05 -0.01 0.38 -0.75 4.34 4.01 1tj4A1 ALA 232 HB3 0.05 0.06 -0.13 -0.04 1.41 1.35 1tj4A1 ILE 233 H -0.02 0.26 -0.34 -0.55 8.25 7.60 1tj4A1 ILE 233 HA 0.07 0.08 0.34 -0.75 4.18 3.92 1tj4A1 ILE 233 HB -0.19 0.15 0.06 -0.04 1.89 1.88 1tj4A1 ILE 233 HG12 0.09 0.01 -0.12 -0.04 1.49 1.43 1tj4A1 ILE 233 HG13 -0.00 -0.04 -0.11 -0.04 1.21 1.02 1tj4A1 ILE 233 HG23 -0.03 0.02 -0.15 -0.04 0.93 0.73 1tj4A1 ILE 233 HD13 0.03 -0.01 -0.12 -0.04 0.88 0.74 1tj4A1 LEU 234 H -0.06 0.27 -0.24 -0.55 8.37 7.80 1tj4A1 LEU 234 HA -0.13 0.11 0.40 -0.75 4.35 3.99 1tj4A1 LEU 234 HB2 -0.09 0.04 0.12 -0.04 1.64 1.66 1tj4A1 LEU 234 HB3 -0.19 0.03 -0.06 -0.04 1.64 1.38 1tj4A1 LEU 234 HG -0.09 -0.02 0.01 -0.04 1.64 1.50 1tj4A1 LEU 234 HD13 -0.19 0.01 -0.09 -0.04 0.93 0.62 1tj4A1 LEU 234 HD23 -0.30 0.02 0.00 -0.04 0.89 0.58 1tj4A1 GLU 235 H -0.02 0.38 -0.23 -0.55 8.60 8.19 1tj4A1 GLU 235 HA -0.05 0.05 0.38 -0.75 4.29 3.91 1tj4A1 GLU 235 HB2 0.02 0.08 0.17 -0.04 2.09 2.32 1tj4A1 GLU 235 HB3 0.09 0.11 0.15 -0.04 1.99 2.30 1tj4A1 GLU 235 HG2 0.07 0.08 -0.07 -0.04 2.34 2.37 1tj4A1 GLU 235 HG3 0.03 0.03 0.06 -0.04 2.34 2.42 1tj4A1 ALA 236 H 0.06 0.56 -0.24 -0.55 8.40 8.23 1tj4A1 ALA 236 HA -0.24 0.04 0.40 -0.75 4.34 3.79 1tj4A1 ALA 236 HB3 0.32 0.01 -0.02 -0.04 1.41 1.68 1tj4A1 ILE 237 H 0.09 0.55 -0.20 -0.55 8.25 8.13 1tj4A1 ILE 237 HA 0.39 0.00 0.29 -0.75 4.18 4.10 1tj4A1 ILE 237 HB 0.00 0.05 0.13 -0.04 1.89 2.03 1tj4A1 ILE 237 HG12 0.12 -0.03 -0.08 -0.04 1.49 1.47 1tj4A1 ILE 237 HG13 0.10 0.08 0.01 -0.04 1.21 1.36 1tj4A1 ILE 237 HG23 0.15 -0.01 -0.24 -0.04 0.93 0.79 1tj4A1 ILE 237 HD13 0.03 -0.04 -0.14 -0.04 0.88 0.69 1tj4A1 ALA 238 H -0.04 0.44 -0.33 -0.55 8.40 7.93 1tj4A1 ALA 238 HA -0.05 0.09 0.46 -0.75 4.34 4.09 1tj4A1 ALA 238 HB3 -0.09 -0.00 0.07 -0.04 1.41 1.34 1tj4A1 HIS 239 H -0.12 0.49 -0.11 -0.55 8.41 8.13 1tj4A1 HIS 239 HA -0.33 -0.02 0.38 -0.75 4.63 3.92 1tj4A1 HIS 239 HB2 -0.80 -0.01 0.13 -0.04 3.26 2.54 1tj4A1 HIS 239 HB3 -0.93 0.04 0.23 -0.04 3.20 2.50 1tj4A1 HIS 239 HD2 -2.39 0.03 -0.12 -0.04 6.97 4.44 1tj4A1 HIS 239 HE1 -0.06 -0.04 -0.02 -0.04 7.75 7.60 1tj4A1 PHE 240 H -0.15 0.72 -0.02 -0.55 8.34 8.33 1tj4A1 PHE 240 HA -0.39 0.08 0.53 -0.75 4.62 4.08 1tj4A1 PHE 240 HB2 -0.36 -0.01 -0.04 -0.04 3.15 2.70 1tj4A1 PHE 240 HB3 -0.70 0.01 0.10 -0.04 3.06 2.44 1tj4A1 PHE 240 HD2 0.06 0.02 -0.06 -0.04 7.28 7.26 1tj4A1 PHE 240 HE2 0.21 -0.03 -0.10 -0.04 7.38 7.42 1tj4A1 PHE 240 HZ 0.34 0.08 -0.04 -0.04 7.32 7.66 1tj4A1 ASP 241 H -0.15 0.22 -1.06 -0.55 8.40 6.85 1tj4A1 ASP 241 HA -0.06 0.08 0.26 -0.75 4.63 4.15 1tj4A1 ASP 241 HB2 -0.14 0.03 -0.13 -0.04 2.71 2.43 1tj4A1 ASP 241 HB3 -0.14 0.08 0.00 -0.04 2.70 2.60 1tj4A1 PHE 242 H 0.12 0.50 -0.07 -0.55 8.34 8.33 1tj4A1 PHE 242 HA 0.05 0.13 0.62 -0.75 4.62 4.66 1tj4A1 PHE 242 HB2 0.08 -0.05 0.02 -0.04 3.15 3.15 1tj4A1 PHE 242 HB3 0.05 -0.06 -0.10 -0.04 3.06 2.92 1tj4A1 PHE 242 HD2 0.10 -0.06 -0.06 -0.04 7.28 7.23 1tj4A1 PHE 242 HE2 -0.09 0.03 0.00 -0.04 7.38 7.28 1tj4A1 PHE 242 HZ -0.12 0.07 -0.16 -0.04 7.32 7.07 1tj4A1 LEU 243 H 0.24 0.17 0.09 -0.55 8.37 8.31 1tj4A1 LEU 243 HA 0.11 0.01 0.29 -0.75 4.35 4.00 1tj4A1 LEU 243 HB2 0.20 0.23 -0.02 -0.04 1.64 2.01 1tj4A1 LEU 243 HB3 0.10 -0.03 0.12 -0.04 1.64 1.79 1tj4A1 LEU 243 HG 0.11 -0.06 -0.30 -0.04 1.64 1.34 1tj4A1 LEU 243 HD13 -0.06 -0.01 -0.16 -0.04 0.93 0.67 1tj4A1 LEU 243 HD23 0.11 0.00 -0.07 -0.04 0.89 0.90 1tj4A1 SER 244 H 0.09 0.12 -0.19 -0.55 8.46 7.93 1tj4A1 SER 244 HA 0.05 0.15 0.02 -0.75 4.49 3.96 1tj4A1 SER 244 HB2 0.03 -0.05 0.04 -0.04 3.95 3.93 1tj4A1 SER 244 HB3 0.02 -0.02 0.02 -0.04 3.93 3.91