============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. PHE 8 1.000 81.190 51.616 114.070 -99.200 -91.000 TYR 13 0.840 88.147 54.288 110.628 -99.200 -91.000 HIS 24 0.900 81.430 50.767 102.916 -99.200 -91.000 PHE 28 1.000 79.511 50.857 109.238 -99.200 -91.000 HIS 33 0.900 78.617 47.466 119.025 -99.200 -91.000 PHE 37 1.000 78.680 56.398 113.154 -99.200 -91.000 PHE 54 1.000 64.975 58.320 100.400 -99.200 -91.000 TYR 62 0.840 60.624 41.947 102.912 -99.200 -91.000 PHE 69 1.000 71.345 44.285 116.050 -99.200 -91.000 TYR 72 0.840 65.930 49.253 117.248 -99.200 -91.000 PHE 77 1.000 65.763 58.791 106.031 -99.200 -91.000 PHE 78 1.000 58.921 55.339 107.803 -99.200 -91.000 PHE 80 1.000 65.491 62.874 114.072 -99.200 -91.000 HIS 96 0.900 58.093 44.692 100.007 -99.200 -91.000 TYR 105 0.840 63.182 42.232 114.627 -99.200 -91.000 HIS 127 0.900 41.105 52.092 103.712 -99.200 -91.000 HIS 132 0.900 44.906 40.417 101.724 -99.200 -91.000 HIS 144 0.900 51.337 43.787 119.431 -99.200 -91.000 PHE 160 1.000 39.816 47.571 106.128 -99.200 -91.000 PHE 165 1.000 37.410 42.631 113.837 -99.200 -91.000 TYR 170 0.840 32.223 32.174 121.648 -99.200 -91.000 HIS 175 0.900 43.437 34.168 118.326 -99.200 -91.000 TYR 177 0.840 48.572 36.650 119.753 -99.200 -91.000 HIS 188 0.900 41.048 54.286 119.056 -99.200 -91.000 HIS 202 0.900 24.406 43.283 124.557 -99.200 -91.000 HIS 204 0.900 27.673 33.853 120.376 -99.200 -91.000 TYR 213 0.840 43.072 34.174 125.908 -99.200 -91.000 TYR 216 0.840 40.951 39.515 130.959 -99.200 -91.000 HIS 220 0.900 36.590 48.346 125.823 -99.200 -91.000 HIS 224 0.900 36.766 51.746 128.865 -99.200 -91.000 HIS 247 0.900 33.992 30.452 134.998 -99.200 -91.000 PHE 249 1.000 39.504 32.599 133.079 -99.200 -91.000 HIS 260 0.900 32.841 50.378 135.676 -99.200 -91.000 PHE 276 1.000 18.393 31.421 148.807 -99.200 -91.000 HIS 282 0.900 30.998 26.236 154.836 -99.200 -91.000 TYR 289 0.840 38.783 32.060 141.086 -99.200 -91.000 TYR 292 0.840 39.966 38.565 145.918 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h3dX1 MET 1 HA 0.02 -0.11 0.20 -0.75 4.52 3.88 3h3dX1 MET 1 HB2 0.01 0.01 0.04 -0.04 2.15 2.16 3h3dX1 MET 1 HB3 0.01 0.01 0.06 -0.04 2.03 2.07 3h3dX1 MET 1 HG2 0.01 0.10 -0.22 -0.04 2.63 2.49 3h3dX1 MET 1 HG3 -0.00 -0.10 -0.07 -0.04 2.56 2.35 3h3dX1 MET 1 HE3 -0.00 0.00 -0.02 -0.04 2.10 2.04 3h3dX1 SER 2 H 0.06 0.04 0.07 -0.55 8.46 8.09 3h3dX1 SER 2 HA 0.08 0.15 0.38 -0.75 4.49 4.35 3h3dX1 SER 2 HB2 0.24 0.04 0.15 -0.04 3.95 4.33 3h3dX1 SER 2 HB3 0.16 0.09 0.13 -0.04 3.93 4.27 3h3dX1 ARG 3 H 0.09 0.18 0.19 -0.55 8.46 8.36 3h3dX1 ARG 3 HA 0.05 0.16 0.56 -0.75 4.34 4.36 3h3dX1 ARG 3 HB2 0.06 -0.05 0.12 -0.04 1.90 2.00 3h3dX1 ARG 3 HB3 0.05 0.05 0.05 -0.04 1.80 1.92 3h3dX1 ARG 3 HG2 0.04 0.07 0.06 -0.04 1.67 1.80 3h3dX1 ARG 3 HG3 0.05 -0.00 0.14 -0.04 1.67 1.82 3h3dX1 ARG 3 HD2 0.06 -0.06 0.09 -0.04 3.22 3.27 3h3dX1 ARG 3 HD3 0.04 0.03 0.04 -0.04 3.22 3.29 3h3dX1 LEU 4 H 0.07 0.15 -0.00 -0.55 8.37 8.04 3h3dX1 LEU 4 HA 0.14 0.09 0.41 -0.75 4.35 4.24 3h3dX1 LEU 4 HB2 -0.20 0.05 0.09 -0.04 1.64 1.55 3h3dX1 LEU 4 HB3 -0.15 -0.04 0.00 -0.04 1.64 1.41 3h3dX1 LEU 4 HG 0.03 -0.02 -0.21 -0.04 1.64 1.40 3h3dX1 LEU 4 HD13 -0.07 -0.02 0.05 -0.04 0.93 0.86 3h3dX1 LEU 4 HD23 -0.58 0.02 -0.05 -0.04 0.89 0.24 3h3dX1 LEU 5 H 0.12 0.09 -0.58 -0.55 8.37 7.45 3h3dX1 LEU 5 HA -0.17 0.13 0.59 -0.75 4.35 4.15 3h3dX1 LEU 5 HB2 -0.31 -0.02 -0.06 -0.04 1.64 1.22 3h3dX1 LEU 5 HB3 -0.06 0.05 -0.01 -0.04 1.64 1.57 3h3dX1 LEU 5 HG -0.16 0.04 -0.24 -0.04 1.64 1.23 3h3dX1 LEU 5 HD13 -0.98 -0.03 0.01 -0.04 0.93 -0.10 3h3dX1 LEU 5 HD23 -0.16 0.01 -0.09 -0.04 0.89 0.61 3h3dX1 GLU 6 H 0.04 0.56 -0.06 -0.55 8.60 8.59 3h3dX1 GLU 6 HA -0.00 0.03 0.49 -0.75 4.29 4.06 3h3dX1 GLU 6 HB2 0.02 0.21 0.14 -0.04 2.09 2.42 3h3dX1 GLU 6 HB3 0.02 0.02 0.13 -0.04 1.99 2.12 3h3dX1 GLU 6 HG2 -0.01 -0.02 -0.07 -0.04 2.34 2.20 3h3dX1 GLU 6 HG3 -0.00 -0.03 0.05 -0.04 2.34 2.32 3h3dX1 ASP 7 H 0.08 0.81 -0.10 -0.55 8.40 8.65 3h3dX1 ASP 7 HA -0.04 0.08 0.35 -0.75 4.63 4.27 3h3dX1 ASP 7 HB2 0.20 0.02 0.01 -0.04 2.71 2.91 3h3dX1 ASP 7 HB3 -0.14 -0.03 -0.03 -0.04 2.70 2.47 3h3dX1 PHE 8 H 0.28 0.49 -0.24 -0.55 8.34 8.32 3h3dX1 PHE 8 HA 0.09 -0.08 0.48 -0.75 4.62 4.36 3h3dX1 PHE 8 HB2 0.23 0.02 0.13 -0.04 3.15 3.49 3h3dX1 PHE 8 HB3 -0.03 0.05 0.20 -0.04 3.06 3.25 3h3dX1 PHE 8 HD2 -0.16 0.01 -0.06 -0.04 7.28 7.03 3h3dX1 PHE 8 HE2 -0.15 -0.09 -0.26 -0.04 7.38 6.84 3h3dX1 PHE 8 HZ 0.14 0.08 -0.16 -0.04 7.32 7.34 3h3dX1 ARG 9 H 0.03 0.55 -0.34 -0.55 8.46 8.15 3h3dX1 ARG 9 HA -0.33 -0.01 0.32 -0.75 4.34 3.56 3h3dX1 ARG 9 HB2 -0.04 0.16 0.17 -0.04 1.90 2.14 3h3dX1 ARG 9 HB3 -0.07 -0.04 0.03 -0.04 1.80 1.68 3h3dX1 ARG 9 HG2 0.06 -0.15 0.03 -0.04 1.67 1.57 3h3dX1 ARG 9 HG3 0.02 0.25 0.06 -0.04 1.67 1.97 3h3dX1 ARG 9 HD2 -0.01 -0.02 -0.07 -0.04 3.22 3.08 3h3dX1 ARG 9 HD3 -0.00 0.05 0.00 -0.04 3.22 3.23 3h3dX1 ASN 10 H -0.09 0.53 -0.11 -0.55 8.53 8.31 3h3dX1 ASN 10 HA -0.11 0.07 0.64 -0.75 4.76 4.61 3h3dX1 ASN 10 HB2 -0.09 -0.02 0.09 -0.04 2.88 2.81 3h3dX1 ASN 10 HB3 -0.09 -0.04 0.10 -0.04 2.79 2.72 3h3dX1 ASN 10 HD21 -0.03 -0.04 -0.05 -0.04 7.03 6.86 3h3dX1 ASN 10 HD22 -0.04 -0.06 -0.12 -0.04 7.74 7.47 3h3dX1 GLN 11 H -0.24 0.33 -0.71 -0.55 8.47 7.30 3h3dX1 GLN 11 HA -0.26 0.06 0.23 -0.75 4.36 3.63 3h3dX1 GLN 11 HB2 -0.14 0.08 0.04 -0.04 2.15 2.09 3h3dX1 GLN 11 HB3 -0.16 -0.07 0.09 -0.04 2.02 1.84 3h3dX1 GLN 11 HG2 -0.26 -0.03 -0.04 -0.04 2.40 2.02 3h3dX1 GLN 11 HG3 -0.23 0.12 -0.34 -0.04 2.39 1.90 3h3dX1 GLN 11 HE21 -0.10 -0.06 -0.04 -0.04 6.97 6.73 3h3dX1 GLN 11 HE22 -0.13 0.06 -0.15 -0.04 7.69 7.43 3h3dX1 ARG 12 H -0.22 0.48 -0.16 -0.55 8.46 8.01 3h3dX1 ARG 12 HA -0.27 0.11 0.51 -0.75 4.34 3.94 3h3dX1 ARG 12 HB2 -0.30 0.04 0.01 -0.04 1.90 1.61 3h3dX1 ARG 12 HB3 -0.78 -0.09 -0.16 -0.04 1.80 0.74 3h3dX1 ARG 12 HG2 -0.68 -0.01 -0.01 -0.04 1.67 0.93 3h3dX1 ARG 12 HG3 -0.29 0.03 0.01 -0.04 1.67 1.37 3h3dX1 ARG 12 HD2 -0.22 -0.02 -0.05 -0.04 3.22 2.90 3h3dX1 ARG 12 HD3 -0.77 -0.05 -0.11 -0.04 3.22 2.25 3h3dX1 TYR 13 H -0.08 0.12 -0.22 -0.55 8.29 7.56 3h3dX1 TYR 13 HA -0.01 0.35 1.09 -0.75 4.56 5.24 3h3dX1 TYR 13 HB2 0.04 -0.01 0.16 -0.04 3.06 3.21 3h3dX1 TYR 13 HB3 0.00 -0.08 0.04 -0.04 2.98 2.90 3h3dX1 TYR 13 HD2 0.04 0.02 -0.10 -0.04 7.15 7.07 3h3dX1 TYR 13 HE2 0.01 -0.01 -0.09 -0.04 6.85 6.72 3h3dX1 PRO 14 HA 0.04 0.09 0.34 -0.51 4.44 4.40 3h3dX1 PRO 14 HB2 0.03 0.03 -0.03 -0.04 2.28 2.26 3h3dX1 PRO 14 HB3 -0.00 0.06 0.07 -0.04 2.02 2.11 3h3dX1 PRO 14 HG2 0.04 -0.02 -0.02 -0.04 2.03 1.99 3h3dX1 PRO 14 HG3 -0.00 0.08 0.01 -0.04 2.03 2.07 3h3dX1 PRO 14 HD2 0.02 0.24 0.09 -0.04 3.68 3.99 3h3dX1 PRO 14 HD3 -0.04 0.32 -0.22 -0.04 3.65 3.67 3h3dX1 ASN 15 H 0.12 -0.01 -0.47 -0.55 8.53 7.62 3h3dX1 ASN 15 HA 0.10 0.23 0.71 -0.75 4.76 5.05 3h3dX1 ASN 15 HB2 0.06 -0.04 -0.02 -0.04 2.88 2.85 3h3dX1 ASN 15 HB3 0.05 -0.00 0.11 -0.04 2.79 2.91 3h3dX1 ASN 15 HD21 0.03 0.03 -0.09 -0.04 7.03 6.95 3h3dX1 ASN 15 HD22 0.04 -0.01 -0.07 -0.04 7.74 7.66 3h3dX1 LEU 16 H 0.13 0.31 -0.19 -0.55 8.37 8.08 3h3dX1 LEU 16 HA -0.03 -0.07 0.43 -0.75 4.35 3.93 3h3dX1 LEU 16 HB2 0.04 0.15 0.16 -0.04 1.64 1.96 3h3dX1 LEU 16 HB3 -0.21 0.02 -0.05 -0.04 1.64 1.36 3h3dX1 LEU 16 HG -0.43 0.01 -0.20 -0.04 1.64 0.97 3h3dX1 LEU 16 HD13 -0.33 -0.04 0.03 -0.04 0.93 0.55 3h3dX1 LEU 16 HD23 -0.52 -0.01 -0.06 -0.04 0.89 0.26 3h3dX1 GLN 17 H 0.01 0.09 0.21 -0.55 8.47 8.24 3h3dX1 GLN 17 HA 0.21 0.29 0.82 -0.75 4.36 4.92 3h3dX1 GLN 17 HB2 0.01 -0.08 0.06 -0.04 2.15 2.10 3h3dX1 GLN 17 HB3 0.02 -0.14 0.09 -0.04 2.02 1.95 3h3dX1 GLN 17 HG2 0.04 0.22 -0.11 -0.04 2.40 2.51 3h3dX1 GLN 17 HG3 0.02 -0.04 -0.00 -0.04 2.39 2.32 3h3dX1 GLN 17 HE21 0.03 0.01 -0.01 -0.04 6.97 6.96 3h3dX1 GLN 17 HE22 0.03 -0.03 -0.01 -0.04 7.69 7.63 3h3dX1 LEU 18 H 0.02 0.26 0.12 -0.55 8.37 8.22 3h3dX1 LEU 18 HA 0.10 0.12 0.23 -0.75 4.35 4.05 3h3dX1 LEU 18 HB2 -0.09 0.11 0.09 -0.04 1.64 1.72 3h3dX1 LEU 18 HB3 -0.03 -0.08 0.04 -0.04 1.64 1.53 3h3dX1 LEU 18 HG -0.01 -0.04 -0.08 -0.04 1.64 1.46 3h3dX1 LEU 18 HD13 -0.04 0.01 -0.04 -0.04 0.93 0.82 3h3dX1 LEU 18 HD23 -0.07 0.01 -0.17 -0.04 0.89 0.62 3h3dX1 ARG 19 H -0.01 0.10 -0.19 -0.55 8.46 7.81 3h3dX1 ARG 19 HA -0.02 0.07 0.47 -0.75 4.34 4.11 3h3dX1 ARG 19 HB2 -0.02 0.05 0.06 -0.04 1.90 1.95 3h3dX1 ARG 19 HB3 -0.02 -0.05 0.07 -0.04 1.80 1.76 3h3dX1 ARG 19 HG2 -0.02 -0.07 -0.03 -0.04 1.67 1.51 3h3dX1 ARG 19 HG3 -0.03 0.07 -0.17 -0.04 1.67 1.50 3h3dX1 ARG 19 HD2 -0.02 0.02 -0.02 -0.04 3.22 3.16 3h3dX1 ARG 19 HD3 -0.01 -0.04 0.00 -0.04 3.22 3.13 3h3dX1 ASP 20 H -0.06 0.50 -0.32 -0.55 8.40 7.97 3h3dX1 ASP 20 HA -0.12 0.11 0.47 -0.75 4.63 4.34 3h3dX1 ASP 20 HB2 -0.21 0.10 0.08 -0.04 2.71 2.64 3h3dX1 ASP 20 HB3 -0.25 0.01 0.11 -0.04 2.70 2.53 3h3dX1 LEU 21 H -0.12 0.34 -0.44 -0.55 8.37 7.60 3h3dX1 LEU 21 HA -0.34 0.15 0.30 -0.75 4.35 3.71 3h3dX1 LEU 21 HB2 -0.15 0.20 0.00 -0.04 1.64 1.64 3h3dX1 LEU 21 HB3 -0.33 -0.15 -0.05 -0.04 1.64 1.07 3h3dX1 LEU 21 HG -0.21 0.06 -0.11 -0.04 1.64 1.33 3h3dX1 LEU 21 HD13 -0.34 -0.00 -0.11 -0.04 0.93 0.43 3h3dX1 LEU 21 HD23 -1.29 -0.00 -0.21 -0.04 0.89 -0.66 3h3dX1 ALA 22 H -0.05 0.26 -0.45 -0.55 8.40 7.61 3h3dX1 ALA 22 HA -0.00 -0.05 0.35 -0.75 4.34 3.88 3h3dX1 ALA 22 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 3h3dX1 ASN 23 H -0.00 0.11 0.18 -0.55 8.53 8.27 3h3dX1 ASN 23 HA -0.05 0.01 0.37 -0.75 4.76 4.34 3h3dX1 ASN 23 HB2 0.03 0.24 0.07 -0.04 2.88 3.17 3h3dX1 ASN 23 HB3 -0.12 -0.01 0.16 -0.04 2.79 2.78 3h3dX1 ASN 23 HD21 0.01 0.01 -0.10 -0.04 7.03 6.90 3h3dX1 ASN 23 HD22 0.05 0.11 -0.20 -0.04 7.74 7.66 3h3dX1 HIS 24 H 0.08 0.64 -0.34 -0.55 8.41 8.24 3h3dX1 HIS 24 HA 0.05 0.15 0.87 -0.75 4.63 4.95 3h3dX1 HIS 24 HB2 -0.18 0.19 -0.02 -0.04 3.26 3.21 3h3dX1 HIS 24 HB3 0.19 -0.15 0.09 -0.04 3.20 3.28 3h3dX1 HIS 24 HD2 0.15 -0.14 -0.01 -0.04 6.97 6.93 3h3dX1 HIS 24 HE1 0.00 0.01 -0.04 -0.04 7.75 7.68 3h3dX1 ILE 25 H 0.01 0.08 -0.04 -0.55 8.25 7.74 3h3dX1 ILE 25 HA 0.01 0.12 0.16 -0.75 4.18 3.73 3h3dX1 ILE 25 HB -0.01 -0.04 0.09 -0.04 1.89 1.89 3h3dX1 ILE 25 HG12 -0.02 0.01 -0.10 -0.04 1.49 1.35 3h3dX1 ILE 25 HG13 0.00 0.02 -0.05 -0.04 1.21 1.14 3h3dX1 ILE 25 HG23 0.01 0.05 -0.18 -0.04 0.93 0.77 3h3dX1 ILE 25 HD13 -0.02 0.02 -0.07 -0.04 0.88 0.76 3h3dX1 VAL 26 H 0.01 0.13 -0.15 -0.55 8.24 7.68 3h3dX1 VAL 26 HA 0.03 0.10 0.27 -0.75 4.13 3.77 3h3dX1 VAL 26 HB -0.00 0.01 -0.03 -0.04 2.12 2.05 3h3dX1 VAL 26 HG13 -0.00 0.02 -0.14 -0.04 0.97 0.81 3h3dX1 VAL 26 HG23 -0.03 -0.01 -0.10 -0.04 0.95 0.77 3h3dX1 GLU 27 H 0.10 0.16 -0.46 -0.55 8.60 7.87 3h3dX1 GLU 27 HA 0.06 0.11 0.29 -0.75 4.29 4.00 3h3dX1 GLU 27 HB2 0.05 0.03 0.01 -0.04 2.09 2.14 3h3dX1 GLU 27 HB3 0.16 0.06 0.05 -0.04 1.99 2.22 3h3dX1 GLU 27 HG2 0.02 0.00 -0.21 -0.04 2.34 2.12 3h3dX1 GLU 27 HG3 0.04 0.05 0.02 -0.04 2.34 2.40 3h3dX1 PHE 28 H 0.32 0.45 -0.19 -0.55 8.34 8.37 3h3dX1 PHE 28 HA 0.01 0.01 0.51 -0.75 4.62 4.39 3h3dX1 PHE 28 HB2 0.01 0.21 0.10 -0.04 3.15 3.43 3h3dX1 PHE 28 HB3 -0.02 0.02 -0.17 -0.04 3.06 2.86 3h3dX1 PHE 28 HD2 -0.16 0.07 -0.01 -0.04 7.28 7.15 3h3dX1 PHE 28 HE2 -0.89 -0.04 -0.16 -0.04 7.38 6.24 3h3dX1 PHE 28 HZ -0.23 0.13 -0.17 -0.04 7.32 7.01 3h3dX1 SER 29 H 0.16 0.49 -0.22 -0.55 8.46 8.35 3h3dX1 SER 29 HA 0.14 0.05 0.28 -0.75 4.49 4.20 3h3dX1 SER 29 HB2 0.07 0.09 0.02 -0.04 3.95 4.09 3h3dX1 SER 29 HB3 0.09 -0.05 0.06 -0.04 3.93 3.99 3h3dX1 GLN 30 H 0.09 0.27 -0.59 -0.55 8.47 7.69 3h3dX1 GLN 30 HA 0.15 -0.10 0.47 -0.75 4.36 4.13 3h3dX1 GLN 30 HB2 0.06 0.11 0.05 -0.04 2.15 2.32 3h3dX1 GLN 30 HB3 0.06 -0.05 0.15 -0.04 2.02 2.13 3h3dX1 GLN 30 HG2 0.02 -0.10 -0.03 -0.04 2.40 2.25 3h3dX1 GLN 30 HG3 0.05 0.17 -0.00 -0.04 2.39 2.56 3h3dX1 GLN 30 HE21 -0.01 -0.02 -0.08 -0.04 6.97 6.82 3h3dX1 GLN 30 HE22 -0.02 0.05 -0.07 -0.04 7.69 7.60 3h3dX1 ASP 31 H 0.07 0.39 -0.53 -0.55 8.40 7.77 3h3dX1 ASP 31 HA 0.04 0.14 0.79 -0.75 4.63 4.84 3h3dX1 ASP 31 HB2 -0.07 0.15 0.04 -0.04 2.71 2.79 3h3dX1 ASP 31 HB3 -0.10 0.07 0.19 -0.04 2.70 2.82 3h3dX1 GLN 32 H -0.30 0.18 0.16 -0.55 8.47 7.97 3h3dX1 GLN 32 HA -1.96 0.12 0.39 -0.75 4.36 2.16 3h3dX1 GLN 32 HB2 -0.63 0.05 0.13 -0.04 2.15 1.66 3h3dX1 GLN 32 HB3 -0.60 -0.06 0.16 -0.04 2.02 1.48 3h3dX1 GLN 32 HG2 -0.86 0.02 -0.33 -0.04 2.40 1.18 3h3dX1 GLN 32 HG3 -0.81 0.02 0.01 -0.04 2.39 1.56 3h3dX1 GLN 32 HE21 -0.05 0.02 -0.01 -0.04 6.97 6.90 3h3dX1 GLN 32 HE22 -0.17 0.01 -0.03 -0.04 7.69 7.46 3h3dX1 HIS 33 H -0.37 0.08 -0.01 -0.55 8.41 7.56 3h3dX1 HIS 33 HA 0.02 0.12 0.64 -0.75 4.63 4.65 3h3dX1 HIS 33 HB2 0.14 -0.03 0.02 -0.04 3.26 3.36 3h3dX1 HIS 33 HB3 0.12 0.07 -0.02 -0.04 3.20 3.33 3h3dX1 HIS 33 HD2 -0.07 -0.01 0.05 -0.04 6.97 6.89 3h3dX1 HIS 33 HE1 -0.06 0.04 -0.02 -0.04 7.75 7.67 3h3dX1 GLY 34 H 0.06 0.00 -0.19 -0.55 8.43 7.76 3h3dX1 GLY 34 HA2 0.07 0.02 0.39 -0.51 4.01 3.98 3h3dX1 GLY 34 HA3 0.00 0.10 0.31 -0.51 4.01 3.92 3h3dX1 SER 35 H 0.02 0.55 -0.16 -0.55 8.46 8.32 3h3dX1 SER 35 HA 0.11 -0.05 0.42 -0.75 4.49 4.22 3h3dX1 SER 35 HB2 -0.13 0.12 0.06 -0.04 3.95 3.96 3h3dX1 SER 35 HB3 0.04 -0.05 -0.19 -0.04 3.93 3.69 3h3dX1 ARG 36 H -0.02 0.33 -0.14 -0.55 8.46 8.07 3h3dX1 ARG 36 HA -0.02 0.04 0.50 -0.75 4.34 4.10 3h3dX1 ARG 36 HB2 0.11 0.04 0.10 -0.04 1.90 2.11 3h3dX1 ARG 36 HB3 0.02 -0.01 0.04 -0.04 1.80 1.81 3h3dX1 ARG 36 HG2 -0.14 0.14 0.18 -0.04 1.67 1.81 3h3dX1 ARG 36 HG3 -0.06 -0.02 0.07 -0.04 1.67 1.62 3h3dX1 ARG 36 HD2 -0.18 -0.01 0.00 -0.04 3.22 2.98 3h3dX1 ARG 36 HD3 -0.15 0.00 0.02 -0.04 3.22 3.05 3h3dX1 PHE 37 H 0.31 0.58 -0.27 -0.55 8.34 8.40 3h3dX1 PHE 37 HA 0.09 0.00 0.31 -0.75 4.62 4.27 3h3dX1 PHE 37 HB2 0.34 0.02 0.05 -0.04 3.15 3.53 3h3dX1 PHE 37 HB3 0.04 0.15 0.16 -0.04 3.06 3.36 3h3dX1 PHE 37 HD2 0.04 0.03 -0.11 -0.04 7.28 7.20 3h3dX1 PHE 37 HE2 -0.05 0.06 -0.24 -0.04 7.38 7.10 3h3dX1 PHE 37 HZ -0.04 -0.11 -0.70 -0.04 7.32 6.43 3h3dX1 ILE 38 H 0.15 0.58 -0.09 -0.55 8.25 8.34 3h3dX1 ILE 38 HA -0.22 -0.07 0.29 -0.75 4.18 3.43 3h3dX1 ILE 38 HB 0.08 0.11 0.03 -0.04 1.89 2.07 3h3dX1 ILE 38 HG12 0.05 -0.09 -0.05 -0.04 1.49 1.36 3h3dX1 ILE 38 HG13 0.23 0.03 -0.03 -0.04 1.21 1.39 3h3dX1 ILE 38 HG23 0.06 -0.02 -0.15 -0.04 0.93 0.78 3h3dX1 ILE 38 HD13 0.14 -0.01 -0.20 -0.04 0.88 0.77 3h3dX1 GLN 39 H 0.01 0.60 -0.25 -0.55 8.47 8.28 3h3dX1 GLN 39 HA 0.04 -0.01 0.45 -0.75 4.36 4.09 3h3dX1 GLN 39 HB2 -0.00 0.07 0.17 -0.04 2.15 2.35 3h3dX1 GLN 39 HB3 0.03 -0.03 -0.04 -0.04 2.02 1.94 3h3dX1 GLN 39 HG2 0.13 0.05 -0.12 -0.04 2.40 2.42 3h3dX1 GLN 39 HG3 0.09 -0.01 -0.13 -0.04 2.39 2.31 3h3dX1 GLN 39 HE21 -0.29 -0.03 -0.04 -0.04 6.97 6.57 3h3dX1 GLN 39 HE22 -0.01 0.02 -0.04 -0.04 7.69 7.61 3h3dX1 GLN 40 H -0.08 0.75 0.00 -0.55 8.47 8.60 3h3dX1 GLN 40 HA -0.08 0.02 0.49 -0.75 4.36 4.04 3h3dX1 GLN 40 HB2 -0.13 0.03 0.07 -0.04 2.15 2.08 3h3dX1 GLN 40 HB3 -0.06 -0.05 0.07 -0.04 2.02 1.94 3h3dX1 GLN 40 HG2 -0.03 -0.09 0.06 -0.04 2.40 2.30 3h3dX1 GLN 40 HG3 -0.01 0.20 -0.07 -0.04 2.39 2.46 3h3dX1 GLN 40 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.89 3h3dX1 GLN 40 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.62 3h3dX1 LYS 41 H -0.35 0.58 -0.06 -0.55 8.42 8.03 3h3dX1 LYS 41 HA -0.23 0.04 0.40 -0.75 4.32 3.77 3h3dX1 LYS 41 HB2 -0.41 0.05 0.01 -0.04 1.87 1.48 3h3dX1 LYS 41 HB3 -0.28 -0.19 -0.00 -0.04 1.79 1.27 3h3dX1 LYS 41 HG2 -1.15 0.38 0.01 -0.04 1.46 0.66 3h3dX1 LYS 41 HG3 -1.06 -0.15 -0.10 -0.04 1.46 0.11 3h3dX1 LYS 41 HD2 -0.23 -0.05 -0.02 -0.04 1.69 1.35 3h3dX1 LYS 41 HD3 -0.30 0.01 -0.16 -0.04 1.68 1.19 3h3dX1 LYS 41 HE2 -0.17 0.04 -0.07 -0.04 2.99 2.76 3h3dX1 LYS 41 HE3 -0.05 -0.10 0.02 -0.04 2.99 2.82 3h3dX1 LEU 42 H -0.17 0.51 -0.31 -0.55 8.37 7.85 3h3dX1 LEU 42 HA -0.17 -0.08 0.39 -0.75 4.35 3.74 3h3dX1 LEU 42 HB2 -0.07 0.18 0.11 -0.04 1.64 1.82 3h3dX1 LEU 42 HB3 -0.13 0.00 -0.10 -0.04 1.64 1.38 3h3dX1 LEU 42 HG -0.03 0.09 0.01 -0.04 1.64 1.67 3h3dX1 LEU 42 HD13 0.12 -0.02 -0.15 -0.04 0.93 0.83 3h3dX1 LEU 42 HD23 0.00 -0.05 -0.08 -0.04 0.89 0.72 3h3dX1 GLU 43 H -0.42 0.29 -0.14 -0.55 8.60 7.78 3h3dX1 GLU 43 HA -1.79 0.06 0.36 -0.75 4.29 2.17 3h3dX1 ARG 44 H -0.25 0.18 -0.27 -0.55 8.46 7.57 3h3dX1 ARG 44 HA -0.15 0.21 0.63 -0.75 4.34 4.27 3h3dX1 ALA 45 H -0.20 0.35 -0.50 -0.55 8.40 7.50 3h3dX1 ALA 45 HA -0.09 -0.03 0.61 -0.75 4.34 4.07 3h3dX1 ALA 45 HB3 -0.10 0.02 0.05 -0.04 1.41 1.33 3h3dX1 THR 46 H -0.04 -0.04 0.19 -0.55 8.28 7.83 3h3dX1 THR 46 HA -0.03 0.25 0.58 -0.75 4.39 4.44 3h3dX1 THR 46 HB -0.02 -0.35 0.16 -0.04 4.32 4.07 3h3dX1 THR 46 HG23 -0.01 -0.02 0.17 -0.04 1.22 1.31 3h3dX1 ALA 47 H -0.02 0.22 0.18 -0.55 8.40 8.24 3h3dX1 ALA 47 HA -0.01 0.19 0.57 -0.75 4.34 4.33 3h3dX1 ALA 47 HB3 -0.01 0.03 0.13 -0.04 1.41 1.52 3h3dX1 ALA 48 H -0.00 0.08 -0.13 -0.55 8.40 7.80 3h3dX1 ALA 48 HA 0.02 0.14 0.45 -0.75 4.34 4.19 3h3dX1 ALA 48 HB3 0.00 0.03 0.04 -0.04 1.41 1.44 3h3dX1 GLU 49 H -0.00 0.05 -0.15 -0.55 8.60 7.96 3h3dX1 GLU 49 HA 0.01 0.06 0.47 -0.75 4.29 4.09 3h3dX1 GLU 49 HB2 -0.02 0.06 0.15 -0.04 2.09 2.24 3h3dX1 GLU 49 HB3 -0.01 0.06 -0.00 -0.04 1.99 2.00 3h3dX1 GLU 49 HG2 -0.01 -0.03 -0.07 -0.04 2.34 2.18 3h3dX1 GLU 49 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.31 3h3dX1 LYS 50 H 0.02 0.46 -0.37 -0.55 8.42 7.98 3h3dX1 LYS 50 HA 0.16 0.03 0.17 -0.75 4.32 3.91 3h3dX1 LYS 50 HB2 0.02 0.09 0.14 -0.04 1.87 2.07 3h3dX1 LYS 50 HB3 0.06 -0.05 -0.07 -0.04 1.79 1.69 3h3dX1 LYS 50 HG2 -0.09 -0.05 -0.05 -0.04 1.46 1.23 3h3dX1 LYS 50 HG3 -0.05 0.03 -0.10 -0.04 1.46 1.30 3h3dX1 LYS 50 HD2 -0.05 -0.09 -0.07 -0.04 1.69 1.44 3h3dX1 LYS 50 HD3 -0.15 0.00 -0.12 -0.04 1.68 1.38 3h3dX1 LYS 50 HE2 -0.15 0.08 -0.01 -0.04 2.99 2.87 3h3dX1 LYS 50 HE3 -0.11 0.02 -0.08 -0.04 2.99 2.77 3h3dX1 GLN 51 H 0.07 0.62 -0.01 -0.55 8.47 8.62 3h3dX1 GLN 51 HA 0.16 0.02 0.61 -0.75 4.36 4.39 3h3dX1 GLN 51 HB2 0.04 0.04 0.13 -0.04 2.15 2.32 3h3dX1 GLN 51 HB3 0.05 0.04 0.11 -0.04 2.02 2.19 3h3dX1 GLN 51 HG2 0.04 0.00 -0.02 -0.04 2.40 2.38 3h3dX1 GLN 51 HG3 0.09 -0.01 -0.19 -0.04 2.39 2.24 3h3dX1 GLN 51 HE21 0.19 0.01 0.01 -0.04 6.97 7.13 3h3dX1 GLN 51 HE22 0.14 0.01 -0.00 -0.04 7.69 7.80 3h3dX1 MET 52 H 0.08 0.48 -0.32 -0.55 8.47 8.16 3h3dX1 MET 52 HA 0.05 0.03 0.55 -0.75 4.52 4.40 3h3dX1 MET 52 HB2 0.03 0.06 0.11 -0.04 2.15 2.31 3h3dX1 MET 52 HB3 0.04 0.12 0.17 -0.04 2.03 2.32 3h3dX1 MET 52 HG2 0.01 -0.07 -0.26 -0.04 2.63 2.26 3h3dX1 MET 52 HG3 0.01 -0.01 0.02 -0.04 2.56 2.54 3h3dX1 MET 52 HE3 -0.01 0.00 -0.22 -0.04 2.10 1.84 3h3dX1 VAL 53 H 0.09 0.75 0.04 -0.55 8.24 8.58 3h3dX1 VAL 53 HA 0.03 -0.08 0.48 -0.75 4.13 3.81 3h3dX1 VAL 53 HB 0.25 0.11 0.10 -0.04 2.12 2.54 3h3dX1 VAL 53 HG13 0.19 0.00 -0.20 -0.04 0.97 0.93 3h3dX1 VAL 53 HG23 0.06 0.01 -0.02 -0.04 0.95 0.96 3h3dX1 PHE 54 H 0.24 0.61 -0.18 -0.55 8.34 8.45 3h3dX1 PHE 54 HA -0.61 0.02 0.34 -0.75 4.62 3.62 3h3dX1 PHE 54 HB2 -0.58 0.02 0.09 -0.04 3.15 2.64 3h3dX1 PHE 54 HB3 -0.03 0.10 0.23 -0.04 3.06 3.31 3h3dX1 PHE 54 HD2 -0.41 0.06 -0.03 -0.04 7.28 6.86 3h3dX1 PHE 54 HE2 -0.09 0.07 -0.01 -0.04 7.38 7.31 3h3dX1 PHE 54 HZ -0.05 0.02 -0.03 -0.04 7.32 7.22 3h3dX1 SER 55 H 0.12 0.61 -0.14 -0.55 8.46 8.51 3h3dX1 SER 55 HA -0.43 0.01 0.45 -0.75 4.49 3.77 3h3dX1 SER 55 HB2 0.12 0.14 0.19 -0.04 3.95 4.36 3h3dX1 SER 55 HB3 0.00 0.05 0.17 -0.04 3.93 4.10 3h3dX1 GLU 56 H -0.09 0.52 -0.26 -0.55 8.60 8.22 3h3dX1 GLU 56 HA -0.09 0.04 0.55 -0.75 4.29 4.04 3h3dX1 GLU 56 HB2 -0.05 0.22 0.21 -0.04 2.09 2.43 3h3dX1 GLU 56 HB3 -0.05 -0.20 0.04 -0.04 1.99 1.74 3h3dX1 GLU 56 HG2 -0.04 0.02 0.07 -0.04 2.34 2.35 3h3dX1 GLU 56 HG3 -0.03 0.16 0.07 -0.04 2.34 2.50 3h3dX1 ILE 57 H -0.20 0.74 -0.07 -0.55 8.25 8.18 3h3dX1 ILE 57 HA -0.11 -0.04 0.29 -0.75 4.18 3.56 3h3dX1 ILE 57 HB -0.28 0.20 0.15 -0.04 1.89 1.91 3h3dX1 ILE 57 HG12 -0.05 -0.06 -0.12 -0.04 1.49 1.22 3h3dX1 ILE 57 HG13 -0.06 -0.08 -0.12 -0.04 1.21 0.91 3h3dX1 ILE 57 HG23 -0.26 -0.00 -0.28 -0.04 0.93 0.35 3h3dX1 ILE 57 HD13 -0.05 -0.00 -0.24 -0.04 0.88 0.54 3h3dX1 LEU 58 H -0.50 0.80 -0.04 -0.55 8.37 8.09 3h3dX1 LEU 58 HA -0.29 -0.01 0.43 -0.75 4.35 3.73 3h3dX1 LEU 58 HB2 -1.08 0.12 0.08 -0.04 1.64 0.72 3h3dX1 LEU 58 HB3 -0.42 0.07 0.05 -0.04 1.64 1.29 3h3dX1 LEU 58 HG -0.19 -0.02 -0.02 -0.04 1.64 1.38 3h3dX1 LEU 58 HD13 -0.27 0.00 -0.08 -0.04 0.93 0.54 3h3dX1 LEU 58 HD23 -0.19 -0.01 -0.05 -0.04 0.89 0.60 3h3dX1 ALA 59 H -0.18 0.37 -0.38 -0.55 8.40 7.67 3h3dX1 ALA 59 HA -0.07 0.04 0.50 -0.75 4.34 4.05 3h3dX1 ALA 59 HB3 -0.07 0.05 0.09 -0.04 1.41 1.44 3h3dX1 ALA 60 H -0.08 0.37 -0.36 -0.55 8.40 7.79 3h3dX1 ALA 60 HA -0.02 0.17 0.84 -0.75 4.34 4.58 3h3dX1 ALA 60 HB3 -0.03 -0.02 0.03 -0.04 1.41 1.36 3h3dX1 ALA 61 H -0.03 0.37 -0.16 -0.55 8.40 8.03 3h3dX1 ALA 61 HA -0.05 0.08 0.27 -0.75 4.34 3.89 3h3dX1 ALA 61 HB3 -0.01 0.03 0.05 -0.04 1.41 1.45 3h3dX1 TYR 62 H 0.07 0.17 -0.10 -0.55 8.29 7.88 3h3dX1 TYR 62 HA -0.16 0.12 0.35 -0.75 4.56 4.11 3h3dX1 TYR 62 HB2 -0.64 0.08 0.04 -0.04 3.06 2.51 3h3dX1 TYR 62 HB3 -0.23 -0.03 0.02 -0.04 2.98 2.71 3h3dX1 TYR 62 HD2 -0.30 0.03 -0.10 -0.04 7.15 6.73 3h3dX1 TYR 62 HE2 -0.06 0.03 -0.10 -0.04 6.85 6.67 3h3dX1 SER 63 H 0.01 0.11 -0.30 -0.55 8.46 7.73 3h3dX1 SER 63 HA -0.23 0.10 0.46 -0.75 4.49 4.07 3h3dX1 SER 63 HB2 -0.02 0.01 0.03 -0.04 3.95 3.93 3h3dX1 SER 63 HB3 0.01 -0.01 0.03 -0.04 3.93 3.92 3h3dX1 LEU 64 H -0.07 0.44 -0.22 -0.55 8.37 7.97 3h3dX1 LEU 64 HA -0.04 0.01 0.67 -0.75 4.35 4.22 3h3dX1 LEU 64 HB2 -0.04 0.14 0.05 -0.04 1.64 1.76 3h3dX1 LEU 64 HB3 -0.01 -0.02 -0.12 -0.04 1.64 1.45 3h3dX1 LEU 64 HG -0.03 0.10 -0.02 -0.04 1.64 1.65 3h3dX1 LEU 64 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.76 3h3dX1 LEU 64 HD23 0.02 0.01 -0.03 -0.04 0.89 0.84 3h3dX1 MET 65 H -0.09 0.76 -0.05 -0.55 8.47 8.54 3h3dX1 MET 65 HA -0.02 0.03 0.35 -0.75 4.52 4.12 3h3dX1 MET 65 HB2 -0.12 0.07 0.03 -0.04 2.15 2.08 3h3dX1 MET 65 HB3 -0.00 -0.04 0.03 -0.04 2.03 1.97 3h3dX1 MET 65 HG2 0.04 -0.09 -0.06 -0.04 2.63 2.49 3h3dX1 MET 65 HG3 -0.01 0.60 0.05 -0.04 2.56 3.15 3h3dX1 MET 65 HE3 0.12 -0.02 -0.39 -0.04 2.10 1.76 3h3dX1 THR 66 H -0.22 0.27 -0.61 -0.55 8.28 7.17 3h3dX1 THR 66 HA -0.05 -0.05 0.57 -0.75 4.39 4.11 3h3dX1 THR 66 HB -0.19 -0.10 0.13 -0.04 4.32 4.12 3h3dX1 THR 66 HG23 -0.58 -0.01 -0.10 -0.04 1.22 0.49 3h3dX1 ASP 67 H -0.09 0.43 -0.55 -0.55 8.40 7.64 3h3dX1 ASP 67 HA -0.13 0.18 0.77 -0.75 4.63 4.70 3h3dX1 ASP 67 HB2 -0.08 0.29 0.12 -0.04 2.71 2.99 3h3dX1 ASP 67 HB3 -0.08 0.01 0.20 -0.04 2.70 2.79 3h3dX1 VAL 68 H -0.46 0.18 0.17 -0.55 8.24 7.58 3h3dX1 VAL 68 HA -1.86 0.08 0.32 -0.75 4.13 1.92 3h3dX1 VAL 68 HB -0.61 0.01 0.15 -0.04 2.12 1.63 3h3dX1 VAL 68 HG13 -0.99 0.01 0.07 -0.04 0.97 0.02 3h3dX1 VAL 68 HG23 -0.55 0.02 0.00 -0.04 0.95 0.38 3h3dX1 PHE 69 H -0.28 -0.05 -0.19 -0.55 8.34 7.27 3h3dX1 PHE 69 HA 0.18 0.17 0.63 -0.75 4.62 4.84 3h3dX1 PHE 69 HB2 -0.02 -0.06 -0.08 -0.04 3.15 2.95 3h3dX1 PHE 69 HB3 0.03 0.13 -0.11 -0.04 3.06 3.07 3h3dX1 PHE 69 HD2 0.01 0.17 -0.25 -0.04 7.28 7.18 3h3dX1 PHE 69 HE2 -0.04 0.02 -0.02 -0.04 7.38 7.30 3h3dX1 PHE 69 HZ -0.05 0.02 -0.01 -0.04 7.32 7.24 3h3dX1 GLY 70 H 0.03 -0.08 -0.05 -0.55 8.43 7.78 3h3dX1 GLY 70 HA2 0.10 0.07 0.36 -0.51 4.01 4.03 3h3dX1 GLY 70 HA3 0.02 0.02 0.29 -0.51 4.01 3.83 3h3dX1 ASN 71 H -0.10 0.41 -0.30 -0.55 8.53 7.99 3h3dX1 ASN 71 HA -0.00 -0.03 0.33 -0.75 4.76 4.30 3h3dX1 ASN 71 HB2 -0.05 0.03 0.04 -0.04 2.88 2.86 3h3dX1 ASN 71 HB3 -0.07 0.11 -0.02 -0.04 2.79 2.76 3h3dX1 ASN 71 HD21 -0.57 0.04 0.00 -0.04 7.03 6.46 3h3dX1 ASN 71 HD22 -0.53 0.19 -0.09 -0.04 7.74 7.27 3h3dX1 TYR 72 H 0.16 0.42 -0.45 -0.55 8.29 7.87 3h3dX1 TYR 72 HA 0.08 0.07 0.36 -0.75 4.56 4.31 3h3dX1 TYR 72 HB2 0.08 0.19 0.09 -0.04 3.06 3.39 3h3dX1 TYR 72 HB3 0.08 -0.03 -0.04 -0.04 2.98 2.94 3h3dX1 TYR 72 HD2 0.10 0.02 0.08 -0.04 7.15 7.31 3h3dX1 TYR 72 HE2 0.07 0.03 0.02 -0.04 6.85 6.93 3h3dX1 VAL 73 H 0.19 0.35 -0.15 -0.55 8.24 8.08 3h3dX1 VAL 73 HA 0.16 0.06 0.44 -0.75 4.13 4.03 3h3dX1 VAL 73 HB 0.10 0.13 0.14 -0.04 2.12 2.45 3h3dX1 VAL 73 HG13 0.11 -0.02 -0.18 -0.04 0.97 0.84 3h3dX1 VAL 73 HG23 0.13 0.00 0.00 -0.04 0.95 1.04 3h3dX1 ILE 74 H 0.09 0.43 -0.17 -0.55 8.25 8.06 3h3dX1 ILE 74 HA 0.04 -0.02 0.19 -0.75 4.18 3.64 3h3dX1 ILE 74 HB 0.09 0.12 0.03 -0.04 1.89 2.09 3h3dX1 ILE 74 HG12 0.02 0.08 -0.17 -0.04 1.49 1.38 3h3dX1 ILE 74 HG13 0.02 -0.01 -0.23 -0.04 1.21 0.94 3h3dX1 ILE 74 HG23 0.14 -0.00 -0.16 -0.04 0.93 0.86 3h3dX1 ILE 74 HD13 -0.06 -0.01 -0.12 -0.04 0.88 0.64 3h3dX1 GLN 75 H 0.15 0.58 -0.26 -0.55 8.47 8.39 3h3dX1 GLN 75 HA 0.35 0.02 0.30 -0.75 4.36 4.27 3h3dX1 GLN 75 HB2 0.16 0.04 0.11 -0.04 2.15 2.42 3h3dX1 GLN 75 HB3 0.14 -0.01 -0.09 -0.04 2.02 2.01 3h3dX1 GLN 75 HG2 0.12 -0.05 -0.04 -0.04 2.40 2.39 3h3dX1 GLN 75 HG3 0.06 0.28 0.01 -0.04 2.39 2.69 3h3dX1 GLN 75 HE21 -0.13 -0.03 -0.11 -0.04 6.97 6.65 3h3dX1 GLN 75 HE22 -0.19 0.00 -0.27 -0.04 7.69 7.19 3h3dX1 LYS 76 H 0.18 0.65 -0.06 -0.55 8.42 8.64 3h3dX1 LYS 76 HA 0.15 0.02 0.61 -0.75 4.32 4.35 3h3dX1 LYS 76 HB2 0.17 0.25 0.23 -0.04 1.87 2.48 3h3dX1 LYS 76 HB3 0.16 -0.00 0.04 -0.04 1.79 1.95 3h3dX1 LYS 76 HG2 0.12 0.05 0.15 -0.04 1.46 1.74 3h3dX1 LYS 76 HG3 0.29 -0.07 0.09 -0.04 1.46 1.74 3h3dX1 LYS 76 HD2 0.17 -0.02 0.08 -0.04 1.69 1.88 3h3dX1 LYS 76 HD3 0.14 -0.03 0.04 -0.04 1.68 1.79 3h3dX1 LYS 76 HE2 0.52 -0.03 0.06 -0.04 2.99 3.50 3h3dX1 LYS 76 HE3 0.19 -0.02 0.01 -0.04 2.99 3.13 3h3dX1 PHE 77 H 0.21 0.52 -0.47 -0.55 8.34 8.06 3h3dX1 PHE 77 HA 0.07 -0.02 0.37 -0.75 4.62 4.29 3h3dX1 PHE 77 HB2 -0.00 0.11 0.00 -0.04 3.15 3.22 3h3dX1 PHE 77 HB3 -0.16 0.10 0.01 -0.04 3.06 2.96 3h3dX1 PHE 77 HD2 -0.03 0.05 -0.17 -0.04 7.28 7.09 3h3dX1 PHE 77 HE2 0.00 -0.08 -0.00 -0.04 7.38 7.25 3h3dX1 PHE 77 HZ 0.02 -0.02 -0.03 -0.04 7.32 7.25 3h3dX1 PHE 78 H 0.15 0.40 -0.11 -0.55 8.34 8.23 3h3dX1 PHE 78 HA 0.11 -0.02 0.57 -0.75 4.62 4.52 3h3dX1 PHE 78 HB2 0.05 0.08 0.04 -0.04 3.15 3.28 3h3dX1 PHE 78 HB3 0.02 0.08 -0.11 -0.04 3.06 3.00 3h3dX1 PHE 78 HD2 0.07 0.02 -0.12 -0.04 7.28 7.20 3h3dX1 PHE 78 HE2 0.07 0.02 -0.07 -0.04 7.38 7.35 3h3dX1 PHE 78 HZ 0.07 -0.06 -0.34 -0.04 7.32 6.94 3h3dX1 GLU 79 H 0.00 0.25 -0.50 -0.55 8.60 7.81 3h3dX1 GLU 79 HA -0.17 0.13 0.67 -0.75 4.29 4.16 3h3dX1 GLU 79 HB2 -0.63 0.05 0.17 -0.04 2.09 1.65 3h3dX1 GLU 79 HB3 -0.72 -0.06 0.05 -0.04 1.99 1.22 3h3dX1 GLU 79 HG2 -0.12 -0.00 -0.02 -0.04 2.34 2.16 3h3dX1 GLU 79 HG3 -0.02 0.16 0.01 -0.04 2.34 2.46 3h3dX1 PHE 80 H -0.16 0.32 0.04 -0.55 8.34 7.98 3h3dX1 PHE 80 HA -0.10 0.13 0.47 -0.75 4.62 4.37 3h3dX1 PHE 80 HB2 -0.26 -0.00 0.01 -0.04 3.15 2.85 3h3dX1 PHE 80 HB3 -0.18 -0.00 0.04 -0.04 3.06 2.87 3h3dX1 PHE 80 HD2 -0.08 0.08 0.02 -0.04 7.28 7.26 3h3dX1 PHE 80 HE2 -0.03 -0.02 0.01 -0.04 7.38 7.30 3h3dX1 PHE 80 HZ -0.02 -0.03 0.01 -0.04 7.32 7.23 3h3dX1 GLY 81 H -0.24 0.44 -0.09 -0.55 8.43 8.00 3h3dX1 GLY 81 HA2 -0.39 -0.10 0.30 -0.51 4.01 3.32 3h3dX1 GLY 81 HA3 -0.11 0.03 0.34 -0.51 4.01 3.76 3h3dX1 THR 82 H -0.02 -0.06 0.18 -0.55 8.28 7.84 3h3dX1 THR 82 HA -0.02 0.29 0.71 -0.75 4.39 4.62 3h3dX1 THR 82 HB -0.05 0.02 0.19 -0.04 4.32 4.44 3h3dX1 THR 82 HG23 -0.08 -0.18 0.01 -0.04 1.22 0.92 3h3dX1 PRO 83 HA 0.03 0.18 0.59 -0.51 4.44 4.72 3h3dX1 PRO 83 HB2 -0.00 -0.05 0.07 -0.04 2.28 2.26 3h3dX1 PRO 83 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 3h3dX1 PRO 83 HG2 -0.00 0.03 0.11 -0.04 2.03 2.13 3h3dX1 PRO 83 HG3 0.00 0.13 0.11 -0.04 2.03 2.23 3h3dX1 PRO 83 HD2 -0.01 0.04 0.26 -0.04 3.68 3.93 3h3dX1 PRO 83 HD3 -0.00 0.31 0.17 -0.04 3.65 4.08 3h3dX1 GLU 84 H -0.03 0.11 -0.15 -0.55 8.60 7.99 3h3dX1 GLU 84 HA 0.00 0.15 0.58 -0.75 4.29 4.27 3h3dX1 GLU 84 HB2 -0.01 0.05 0.05 -0.04 2.09 2.13 3h3dX1 GLU 84 HB3 -0.05 -0.02 0.08 -0.04 1.99 1.97 3h3dX1 GLU 84 HG2 -0.06 -0.00 -0.19 -0.04 2.34 2.04 3h3dX1 GLU 84 HG3 -0.00 0.00 0.03 -0.04 2.34 2.33 3h3dX1 GLN 85 H -0.12 0.05 -0.15 -0.55 8.47 7.70 3h3dX1 GLN 85 HA -0.45 0.07 0.55 -0.75 4.36 3.78 3h3dX1 GLN 85 HB2 -0.04 -0.01 0.19 -0.04 2.15 2.25 3h3dX1 GLN 85 HB3 -0.19 0.08 0.01 -0.04 2.02 1.87 3h3dX1 GLN 85 HG2 -1.43 0.04 0.02 -0.04 2.40 0.99 3h3dX1 GLN 85 HG3 -0.38 -0.06 0.04 -0.04 2.39 1.94 3h3dX1 GLN 85 HE21 0.03 0.01 -0.16 -0.04 6.97 6.81 3h3dX1 GLN 85 HE22 -0.20 -0.01 0.01 -0.04 7.69 7.46 3h3dX1 LYS 86 H 0.06 0.66 -0.05 -0.55 8.42 8.54 3h3dX1 LYS 86 HA 0.16 0.07 0.42 -0.75 4.32 4.22 3h3dX1 LYS 86 HB2 0.10 0.01 0.15 -0.04 1.87 2.09 3h3dX1 LYS 86 HB3 0.22 0.08 -0.02 -0.04 1.79 2.02 3h3dX1 LYS 86 HG2 0.17 -0.03 -0.00 -0.04 1.46 1.55 3h3dX1 LYS 86 HG3 0.08 0.13 -0.22 -0.04 1.46 1.41 3h3dX1 LYS 86 HD2 0.07 -0.11 -0.03 -0.04 1.69 1.58 3h3dX1 LYS 86 HD3 0.16 0.18 0.06 -0.04 1.68 2.04 3h3dX1 LYS 86 HE2 0.01 -0.04 -0.41 -0.04 2.99 2.51 3h3dX1 LYS 86 HE3 0.01 0.01 -0.48 -0.04 2.99 2.48 3h3dX1 ASN 87 H 0.08 0.37 -0.34 -0.55 8.53 8.10 3h3dX1 ASN 87 HA 0.13 0.05 0.38 -0.75 4.76 4.55 3h3dX1 ASN 87 HB2 0.05 0.25 0.19 -0.04 2.88 3.32 3h3dX1 ASN 87 HB3 0.06 0.00 -0.14 -0.04 2.79 2.67 3h3dX1 ASN 87 HD21 0.04 -0.09 -0.00 -0.04 7.03 6.93 3h3dX1 ASN 87 HD22 0.04 0.03 -0.02 -0.04 7.74 7.75 3h3dX1 THR 88 H 0.10 0.37 -0.23 -0.55 8.28 7.97 3h3dX1 THR 88 HA 0.10 0.05 0.65 -0.75 4.39 4.44 3h3dX1 THR 88 HB 0.36 0.03 0.14 -0.04 4.32 4.82 3h3dX1 THR 88 HG23 0.16 -0.02 0.01 -0.04 1.22 1.33 3h3dX1 LEU 89 H 0.17 0.51 -0.26 -0.55 8.37 8.25 3h3dX1 LEU 89 HA 0.06 -0.01 0.30 -0.75 4.35 3.95 3h3dX1 LEU 89 HB2 0.02 0.30 0.18 -0.04 1.64 2.09 3h3dX1 LEU 89 HB3 -0.12 0.04 -0.07 -0.04 1.64 1.45 3h3dX1 LEU 89 HG -0.11 -0.02 -0.06 -0.04 1.64 1.41 3h3dX1 LEU 89 HD13 -0.59 -0.00 -0.13 -0.04 0.93 0.18 3h3dX1 LEU 89 HD23 -0.12 -0.03 -0.08 -0.04 0.89 0.62 3h3dX1 GLY 90 H 0.32 0.83 0.07 -0.55 8.43 9.11 3h3dX1 GLY 90 HA2 0.22 0.01 0.50 -0.51 4.01 4.23 3h3dX1 GLY 90 HA3 0.17 0.09 0.24 -0.51 4.01 4.00 3h3dX1 MET 91 H 0.10 0.38 -0.56 -0.55 8.47 7.85 3h3dX1 MET 91 HA 0.05 0.03 0.54 -0.75 4.52 4.38 3h3dX1 MET 91 HB2 0.06 0.21 0.08 -0.04 2.15 2.45 3h3dX1 MET 91 HB3 0.03 -0.06 -0.03 -0.04 2.03 1.93 3h3dX1 MET 91 HG2 0.04 -0.06 0.02 -0.04 2.63 2.58 3h3dX1 MET 91 HG3 0.06 0.31 0.14 -0.04 2.56 3.02 3h3dX1 MET 91 HE3 0.05 0.02 0.05 -0.04 2.10 2.18 3h3dX1 GLN 92 H 0.09 0.36 -0.12 -0.55 8.47 8.26 3h3dX1 GLN 92 HA 0.11 0.04 0.64 -0.75 4.36 4.39 3h3dX1 GLN 92 HB2 0.11 0.35 0.12 -0.04 2.15 2.70 3h3dX1 GLN 92 HB3 0.14 -0.12 -0.10 -0.04 2.02 1.91 3h3dX1 GLN 92 HG2 0.05 0.12 0.09 -0.04 2.40 2.62 3h3dX1 GLN 92 HG3 0.01 -0.03 0.04 -0.04 2.39 2.37 3h3dX1 GLN 92 HE21 0.04 -0.02 -0.01 -0.04 6.97 6.94 3h3dX1 GLN 92 HE22 0.02 0.03 -0.03 -0.04 7.69 7.67 3h3dX1 VAL 93 H 0.15 0.41 -0.18 -0.55 8.24 8.07 3h3dX1 VAL 93 HA 0.15 0.02 0.31 -0.75 4.13 3.85 3h3dX1 VAL 93 HB 0.09 0.09 0.12 -0.04 2.12 2.39 3h3dX1 VAL 93 HG13 0.02 0.00 -0.18 -0.04 0.97 0.77 3h3dX1 VAL 93 HG23 0.19 0.02 -0.13 -0.04 0.95 0.99 3h3dX1 LYS 94 H 0.06 0.58 -0.08 -0.55 8.42 8.43 3h3dX1 LYS 94 HA 0.01 0.01 0.31 -0.75 4.32 3.90 3h3dX1 LYS 94 HB2 0.02 0.01 0.07 -0.04 1.87 1.93 3h3dX1 LYS 94 HB3 0.02 0.04 0.14 -0.04 1.79 1.95 3h3dX1 LYS 94 HG2 -0.02 0.00 -0.24 -0.04 1.46 1.16 3h3dX1 LYS 94 HG3 -0.01 0.04 -0.03 -0.04 1.46 1.42 3h3dX1 LYS 94 HD2 0.00 -0.04 -0.16 -0.04 1.69 1.45 3h3dX1 LYS 94 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.59 3h3dX1 LYS 94 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.88 3h3dX1 LYS 94 HE3 -0.02 0.02 -0.06 -0.04 2.99 2.89 3h3dX1 GLY 95 H 0.00 0.29 -0.55 -0.55 8.43 7.63 3h3dX1 GLY 95 HA2 -0.12 0.04 0.31 -0.51 4.01 3.74 3h3dX1 GLY 95 HA3 -0.19 0.02 0.29 -0.51 4.01 3.62 3h3dX1 HIS 96 H 0.06 0.49 -0.39 -0.55 8.41 8.02 3h3dX1 HIS 96 HA -0.04 0.12 0.92 -0.75 4.63 4.87 3h3dX1 HIS 96 HB2 0.13 0.18 0.04 -0.04 3.26 3.57 3h3dX1 HIS 96 HB3 0.17 -0.12 0.09 -0.04 3.20 3.30 3h3dX1 HIS 96 HD2 -0.38 -0.04 -0.00 -0.04 6.97 6.50 3h3dX1 HIS 96 HE1 -0.03 -0.04 -0.03 -0.04 7.75 7.61 3h3dX1 VAL 97 H 0.00 0.33 -0.22 -0.55 8.24 7.80 3h3dX1 VAL 97 HA 0.05 0.03 0.11 -0.75 4.13 3.56 3h3dX1 VAL 97 HB -0.03 -0.01 -0.11 -0.04 2.12 1.93 3h3dX1 VAL 97 HG13 -0.00 -0.01 -0.11 -0.04 0.97 0.81 3h3dX1 VAL 97 HG23 -0.01 0.03 0.07 -0.04 0.95 0.99 3h3dX1 LEU 98 H -0.04 0.09 -0.22 -0.55 8.37 7.65 3h3dX1 LEU 98 HA -0.04 0.03 0.47 -0.75 4.35 4.06 3h3dX1 LEU 98 HB2 -0.10 0.01 0.07 -0.04 1.64 1.57 3h3dX1 LEU 98 HB3 -0.08 -0.04 -0.01 -0.04 1.64 1.46 3h3dX1 LEU 98 HG -0.32 -0.05 0.01 -0.04 1.64 1.24 3h3dX1 LEU 98 HD13 -0.14 0.00 -0.08 -0.04 0.93 0.67 3h3dX1 LEU 98 HD23 -0.44 0.03 0.01 -0.04 0.89 0.45 3h3dX1 GLN 99 H 0.05 0.13 -0.11 -0.55 8.47 8.00 3h3dX1 GLN 99 HA 0.06 0.05 0.72 -0.75 4.36 4.43 3h3dX1 GLN 99 HB2 0.06 -0.01 0.06 -0.04 2.15 2.22 3h3dX1 GLN 99 HB3 0.24 0.06 0.01 -0.04 2.02 2.30 3h3dX1 GLN 99 HG2 0.10 0.01 0.01 -0.04 2.40 2.48 3h3dX1 GLN 99 HG3 0.25 -0.04 0.02 -0.04 2.39 2.58 3h3dX1 GLN 99 HE21 0.02 0.07 -0.08 -0.04 6.97 6.95 3h3dX1 GLN 99 HE22 0.05 -0.16 -0.02 -0.04 7.69 7.52 3h3dX1 LEU 100 H 0.06 0.07 -0.08 -0.55 8.37 7.87 3h3dX1 LEU 100 HA 0.01 -0.16 0.33 -0.75 4.35 3.77 3h3dX1 LEU 100 HB2 0.12 1.10 0.27 -0.04 1.64 3.09 3h3dX1 LEU 100 HB3 0.05 -0.06 -0.04 -0.04 1.64 1.55 3h3dX1 LEU 100 HG 0.29 0.03 -0.22 -0.04 1.64 1.70 3h3dX1 LEU 100 HD13 0.13 0.00 -0.16 -0.04 0.93 0.87 3h3dX1 LEU 100 HD23 -0.07 -0.05 -0.13 -0.04 0.89 0.61 3h3dX1 ALA 101 H 0.03 1.02 -0.27 -0.55 8.40 8.62 3h3dX1 ALA 101 HA -0.01 0.00 0.26 -0.75 4.34 3.84 3h3dX1 ALA 101 HB3 -0.00 0.00 0.05 -0.04 1.41 1.42 3h3dX1 LEU 102 H -0.00 0.20 -0.53 -0.55 8.37 7.49 3h3dX1 LEU 102 HA -0.04 -0.01 0.51 -0.75 4.35 4.06 3h3dX1 LEU 102 HB2 -0.00 -0.01 0.03 -0.04 1.64 1.62 3h3dX1 LEU 102 HB3 -0.02 -0.04 0.16 -0.04 1.64 1.70 3h3dX1 LEU 102 HG -0.00 0.27 0.03 -0.04 1.64 1.90 3h3dX1 LEU 102 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 3h3dX1 LEU 102 HD23 -0.01 -0.03 -0.16 -0.04 0.89 0.65 3h3dX1 GLN 103 H -0.06 0.73 -0.50 -0.55 8.47 8.09 3h3dX1 GLN 103 HA -0.10 0.16 0.81 -0.75 4.36 4.48 3h3dX1 GLN 103 HB2 -0.03 -0.16 -0.16 -0.04 2.15 1.76 3h3dX1 GLN 103 HB3 -0.07 -0.02 0.08 -0.04 2.02 1.97 3h3dX1 GLN 103 HG2 -0.09 0.04 0.12 -0.04 2.40 2.43 3h3dX1 GLN 103 HG3 -0.04 0.04 0.02 -0.04 2.39 2.37 3h3dX1 GLN 103 HE21 0.10 0.31 0.11 -0.04 6.97 7.45 3h3dX1 GLN 103 HE22 -0.02 0.03 0.08 -0.04 7.69 7.73 3h3dX1 MET 104 H -0.28 0.17 0.15 -0.55 8.47 7.95 3h3dX1 MET 104 HA -0.28 0.11 0.40 -0.75 4.52 3.99 3h3dX1 MET 104 HB2 -0.41 0.00 0.16 -0.04 2.15 1.86 3h3dX1 MET 104 HB3 -1.26 -0.01 0.08 -0.04 2.03 0.80 3h3dX1 MET 104 HG2 -0.40 0.01 0.00 -0.04 2.63 2.20 3h3dX1 MET 104 HG3 -0.50 0.03 -0.07 -0.04 2.56 1.98 3h3dX1 MET 104 HE3 -0.08 0.01 0.00 -0.04 2.10 1.99 3h3dX1 TYR 105 H -0.47 0.05 -0.11 -0.55 8.29 7.20 3h3dX1 TYR 105 HA -0.14 0.10 0.51 -0.75 4.56 4.28 3h3dX1 TYR 105 HB2 -0.13 -0.08 -0.16 -0.04 3.06 2.65 3h3dX1 TYR 105 HB3 -0.14 0.11 -0.15 -0.04 2.98 2.76 3h3dX1 TYR 105 HD2 -0.15 0.15 -0.20 -0.04 7.15 6.91 3h3dX1 TYR 105 HE2 -0.10 0.03 -0.03 -0.04 6.85 6.70 3h3dX1 GLY 106 H -0.06 -0.09 -0.07 -0.55 8.43 7.66 3h3dX1 GLY 106 HA2 -0.02 0.06 0.51 -0.51 4.01 4.05 3h3dX1 GLY 106 HA3 -0.04 0.01 0.24 -0.51 4.01 3.72 3h3dX1 CYS 107 H -0.09 0.56 -0.14 -0.55 8.50 8.27 3h3dX1 CYS 107 HA -0.04 0.03 0.33 -0.75 4.58 4.14 3h3dX1 CYS 107 HB2 -0.03 -0.07 0.02 -0.04 2.97 2.85 3h3dX1 CYS 107 HB3 -0.06 0.02 0.03 -0.04 2.97 2.92 3h3dX1 ARG 108 H -0.07 0.28 -0.27 -0.55 8.46 7.85 3h3dX1 ARG 108 HA -0.06 0.01 0.29 -0.75 4.34 3.82 3h3dX1 ARG 108 HB2 -0.04 0.16 0.13 -0.04 1.90 2.11 3h3dX1 ARG 108 HB3 -0.06 -0.04 -0.06 -0.04 1.80 1.59 3h3dX1 ARG 108 HG2 -0.07 -0.03 0.01 -0.04 1.67 1.53 3h3dX1 ARG 108 HG3 -0.08 0.17 0.13 -0.04 1.67 1.86 3h3dX1 ARG 108 HD2 0.00 -0.02 0.02 -0.04 3.22 3.19 3h3dX1 ARG 108 HD3 -0.15 -0.02 -0.04 -0.04 3.22 2.97 3h3dX1 VAL 109 H -0.01 0.58 -0.04 -0.55 8.24 8.22 3h3dX1 VAL 109 HA 0.06 0.01 0.49 -0.75 4.13 3.93 3h3dX1 VAL 109 HB 0.04 0.10 0.10 -0.04 2.12 2.31 3h3dX1 VAL 109 HG13 0.19 -0.03 -0.16 -0.04 0.97 0.93 3h3dX1 VAL 109 HG23 0.04 0.06 0.10 -0.04 0.95 1.11 3h3dX1 ILE 110 H -0.02 0.59 -0.23 -0.55 8.25 8.04 3h3dX1 ILE 110 HA -0.06 -0.03 0.22 -0.75 4.18 3.56 3h3dX1 ILE 110 HB -0.03 0.09 0.08 -0.04 1.89 1.99 3h3dX1 ILE 110 HG12 0.00 -0.05 -0.08 -0.04 1.49 1.32 3h3dX1 ILE 110 HG13 0.01 0.06 -0.03 -0.04 1.21 1.21 3h3dX1 ILE 110 HG23 -0.03 -0.02 -0.15 -0.04 0.93 0.69 3h3dX1 ILE 110 HD13 0.00 0.00 -0.16 -0.04 0.88 0.68 3h3dX1 GLN 111 H -0.05 0.40 -0.27 -0.55 8.47 8.00 3h3dX1 GLN 111 HA -0.06 0.03 0.21 -0.75 4.36 3.78 3h3dX1 GLN 111 HB2 -0.04 -0.02 0.00 -0.04 2.15 2.05 3h3dX1 GLN 111 HB3 -0.05 0.09 0.03 -0.04 2.02 2.06 3h3dX1 GLN 111 HG2 -0.05 0.00 -0.01 -0.04 2.40 2.30 3h3dX1 GLN 111 HG3 -0.04 0.05 -0.26 -0.04 2.39 2.09 3h3dX1 GLN 111 HE21 -0.03 -0.02 -0.05 -0.04 6.97 6.82 3h3dX1 GLN 111 HE22 -0.05 -0.01 -0.06 -0.04 7.69 7.53 3h3dX1 LYS 112 H -0.07 0.54 -0.09 -0.55 8.42 8.24 3h3dX1 LYS 112 HA -0.07 0.02 0.42 -0.75 4.32 3.94 3h3dX1 LYS 112 HB2 0.00 0.02 0.10 -0.04 1.87 1.95 3h3dX1 LYS 112 HB3 -0.03 0.05 0.09 -0.04 1.79 1.85 3h3dX1 LYS 112 HG2 0.18 -0.10 0.00 -0.04 1.46 1.50 3h3dX1 LYS 112 HG3 0.04 0.00 -0.21 -0.04 1.46 1.26 3h3dX1 LYS 112 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 3h3dX1 LYS 112 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.62 3h3dX1 LYS 112 HE2 0.07 -0.08 -0.11 -0.04 2.99 2.84 3h3dX1 LYS 112 HE3 0.07 0.08 -0.11 -0.04 2.99 2.99 3h3dX1 ALA 113 H -0.34 0.64 -0.26 -0.55 8.40 7.89 3h3dX1 ALA 113 HA -1.11 0.00 0.34 -0.75 4.34 2.82 3h3dX1 ALA 113 HB3 -0.51 -0.00 0.04 -0.04 1.41 0.90 3h3dX1 LEU 114 H -0.16 0.63 -0.04 -0.55 8.37 8.25 3h3dX1 LEU 114 HA -0.09 -0.06 0.41 -0.75 4.35 3.85 3h3dX1 LEU 114 HB2 -0.08 0.16 0.09 -0.04 1.64 1.77 3h3dX1 LEU 114 HB3 -0.07 -0.04 0.04 -0.04 1.64 1.53 3h3dX1 LEU 114 HG -0.09 0.12 0.05 -0.04 1.64 1.69 3h3dX1 LEU 114 HD13 -0.05 -0.01 -0.20 -0.04 0.93 0.62 3h3dX1 LEU 114 HD23 -0.05 -0.04 0.01 -0.04 0.89 0.77 3h3dX1 GLU 115 H -0.13 0.35 -0.55 -0.55 8.60 7.73 3h3dX1 GLU 115 HA -0.05 0.12 0.59 -0.75 4.29 4.19 3h3dX1 GLU 115 HB2 -0.04 -0.07 0.09 -0.04 2.09 2.03 3h3dX1 GLU 115 HB3 -0.05 -0.01 -0.04 -0.04 1.99 1.85 3h3dX1 GLU 115 HG2 -0.07 0.25 0.07 -0.04 2.34 2.55 3h3dX1 GLU 115 HG3 -0.04 -0.03 -0.01 -0.04 2.34 2.21 3h3dX1 SER 116 H -0.10 0.28 -0.39 -0.55 8.46 7.70 3h3dX1 SER 116 HA -0.00 0.17 0.82 -0.75 4.49 4.72 3h3dX1 SER 116 HB2 -0.18 -0.08 0.01 -0.04 3.95 3.66 3h3dX1 SER 116 HB3 0.18 0.04 0.08 -0.04 3.93 4.19 3h3dX1 ILE 117 H -0.05 0.23 0.06 -0.55 8.25 7.94 3h3dX1 ILE 117 HA 0.06 0.14 0.91 -0.75 4.18 4.53 3h3dX1 ILE 117 HB 0.05 -0.21 0.04 -0.04 1.89 1.72 3h3dX1 ILE 117 HG12 -0.03 0.11 -0.02 -0.04 1.49 1.51 3h3dX1 ILE 117 HG13 0.00 -0.09 -0.26 -0.04 1.21 0.83 3h3dX1 ILE 117 HG23 0.06 0.02 -0.13 -0.04 0.93 0.83 3h3dX1 ILE 117 HD13 -0.04 -0.01 -0.31 -0.04 0.88 0.48 3h3dX1 SER 118 H 0.03 0.01 0.12 -0.55 8.46 8.07 3h3dX1 SER 118 HA 0.01 0.18 0.24 -0.75 4.49 4.17 3h3dX1 SER 118 HB2 0.01 0.02 0.19 -0.04 3.95 4.13 3h3dX1 SER 118 HB3 0.02 0.06 0.14 -0.04 3.93 4.11 3h3dX1 PRO 119 HA 0.00 0.19 0.79 -0.51 4.44 4.92 3h3dX1 PRO 119 HB2 0.01 -0.01 0.11 -0.04 2.28 2.34 3h3dX1 PRO 119 HB3 0.01 0.05 0.14 -0.04 2.02 2.18 3h3dX1 PRO 119 HG2 0.01 0.06 0.10 -0.04 2.03 2.16 3h3dX1 PRO 119 HG3 0.00 0.17 0.06 -0.04 2.03 2.22 3h3dX1 PRO 119 HD2 0.01 0.05 0.25 -0.04 3.68 3.94 3h3dX1 PRO 119 HD3 0.01 0.18 0.23 -0.04 3.65 4.03 3h3dX1 GLU 120 H 0.01 0.18 0.02 -0.55 8.60 8.26 3h3dX1 GLU 120 HA 0.02 0.09 0.45 -0.75 4.29 4.10 3h3dX1 GLU 120 HB2 0.01 -0.02 0.03 -0.04 2.09 2.07 3h3dX1 GLU 120 HB3 0.01 0.05 -0.01 -0.04 1.99 2.00 3h3dX1 GLU 120 HG2 0.01 0.05 0.03 -0.04 2.34 2.39 3h3dX1 GLU 120 HG3 0.01 0.03 0.06 -0.04 2.34 2.40 3h3dX1 GLN 121 H 0.02 0.09 -0.53 -0.55 8.47 7.50 3h3dX1 GLN 121 HA 0.02 0.10 0.32 -0.75 4.36 4.04 3h3dX1 GLN 121 HB2 0.03 -0.06 -0.02 -0.04 2.15 2.05 3h3dX1 GLN 121 HB3 0.02 0.11 -0.07 -0.04 2.02 2.04 3h3dX1 GLN 121 HG2 0.03 0.06 -0.13 -0.04 2.40 2.31 3h3dX1 GLN 121 HG3 0.03 -0.00 -0.04 -0.04 2.39 2.34 3h3dX1 GLN 121 HE21 0.08 0.46 0.05 -0.04 6.97 7.52 3h3dX1 GLN 121 HE22 0.05 -0.02 -0.19 -0.04 7.69 7.50 3h3dX1 GLN 122 H 0.00 0.30 -0.18 -0.55 8.47 8.05 3h3dX1 GLN 122 HA -0.02 0.08 0.52 -0.75 4.36 4.19 3h3dX1 GLN 122 HB2 -0.00 0.01 0.23 -0.04 2.15 2.34 3h3dX1 GLN 122 HB3 -0.02 -0.00 0.04 -0.04 2.02 2.00 3h3dX1 GLN 122 HG2 -0.04 0.04 0.15 -0.04 2.40 2.51 3h3dX1 GLN 122 HG3 -0.02 0.13 0.03 -0.04 2.39 2.49 3h3dX1 GLN 122 HE21 -0.02 -0.15 0.02 -0.04 6.97 6.78 3h3dX1 GLN 122 HE22 -0.03 0.19 0.07 -0.04 7.69 7.88 3h3dX1 GLN 123 H 0.03 0.44 -0.18 -0.55 8.47 8.21 3h3dX1 GLN 123 HA 0.02 0.06 0.30 -0.75 4.36 3.98 3h3dX1 GLN 123 HB2 0.07 0.12 0.15 -0.04 2.15 2.46 3h3dX1 GLN 123 HB3 0.23 -0.02 -0.04 -0.04 2.02 2.15 3h3dX1 GLN 123 HG2 0.08 0.00 0.05 -0.04 2.40 2.49 3h3dX1 GLN 123 HG3 0.06 0.05 0.07 -0.04 2.39 2.53 3h3dX1 GLN 123 HE21 0.07 -0.02 0.01 -0.04 6.97 6.99 3h3dX1 GLN 123 HE22 0.06 -0.05 0.05 -0.04 7.69 7.71 3h3dX1 GLU 124 H 0.04 0.29 -0.32 -0.55 8.60 8.07 3h3dX1 GLU 124 HA 0.05 0.02 0.38 -0.75 4.29 3.99 3h3dX1 GLU 124 HB2 0.02 0.02 0.15 -0.04 2.09 2.24 3h3dX1 GLU 124 HB3 0.01 -0.01 -0.09 -0.04 1.99 1.86 3h3dX1 GLU 124 HG2 0.00 -0.04 0.02 -0.04 2.34 2.28 3h3dX1 GLU 124 HG3 0.02 0.16 0.06 -0.04 2.34 2.53 3h3dX1 ILE 125 H 0.00 0.48 -0.21 -0.55 8.25 7.97 3h3dX1 ILE 125 HA -0.01 0.07 0.67 -0.75 4.18 4.16 3h3dX1 ILE 125 HB -0.02 0.15 0.15 -0.04 1.89 2.13 3h3dX1 ILE 125 HG12 0.00 -0.08 -0.00 -0.04 1.49 1.37 3h3dX1 ILE 125 HG13 0.00 0.09 0.04 -0.04 1.21 1.31 3h3dX1 ILE 125 HG23 -0.02 -0.01 -0.24 -0.04 0.93 0.62 3h3dX1 ILE 125 HD13 -0.02 -0.00 -0.07 -0.04 0.88 0.74 3h3dX1 VAL 126 H -0.04 0.54 -0.06 -0.55 8.24 8.14 3h3dX1 VAL 126 HA -0.01 0.02 0.26 -0.75 4.13 3.64 3h3dX1 VAL 126 HB -0.22 0.06 0.09 -0.04 2.12 2.01 3h3dX1 VAL 126 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.78 3h3dX1 VAL 126 HG23 -0.05 0.13 0.01 -0.04 0.95 0.99 3h3dX1 HIS 127 H -0.03 0.47 -0.36 -0.55 8.41 7.95 3h3dX1 HIS 127 HA -0.53 -0.03 0.53 -0.75 4.63 3.85 3h3dX1 HIS 127 HB2 -0.12 0.16 0.12 -0.04 3.26 3.39 3h3dX1 HIS 127 HB3 -0.23 -0.08 0.10 -0.04 3.20 2.95 3h3dX1 HIS 127 HD2 -0.75 -0.11 0.06 -0.04 6.97 6.12 3h3dX1 HIS 127 HE1 0.03 -0.11 0.07 -0.04 7.75 7.70 3h3dX1 GLU 128 H -0.03 0.37 -0.53 -0.55 8.60 7.86 3h3dX1 GLU 128 HA -0.03 0.04 0.55 -0.75 4.29 4.09 3h3dX1 GLU 128 HB2 -0.02 0.36 0.14 -0.04 2.09 2.53 3h3dX1 GLU 128 HB3 -0.05 -0.12 0.04 -0.04 1.99 1.82 3h3dX1 GLU 128 HG2 -0.02 0.03 0.11 -0.04 2.34 2.41 3h3dX1 GLU 128 HG3 -0.02 0.01 0.16 -0.04 2.34 2.45 3h3dX1 LEU 129 H -0.02 0.29 -0.56 -0.55 8.37 7.53 3h3dX1 LEU 129 HA 0.10 0.16 0.70 -0.75 4.35 4.56 3h3dX1 LEU 129 HB2 0.26 0.14 -0.01 -0.04 1.64 2.00 3h3dX1 LEU 129 HB3 0.18 -0.15 -0.11 -0.04 1.64 1.52 3h3dX1 LEU 129 HG 0.04 0.13 -0.12 -0.04 1.64 1.65 3h3dX1 LEU 129 HD13 0.07 -0.01 -0.11 -0.04 0.93 0.84 3h3dX1 LEU 129 HD23 0.03 -0.00 -0.19 -0.04 0.89 0.69 3h3dX1 ASP 130 H -0.25 0.21 -0.12 -0.55 8.40 7.68 3h3dX1 ASP 130 HA 0.19 -0.12 0.43 -0.75 4.63 4.38 3h3dX1 ASP 130 HB2 -0.52 0.15 0.19 -0.04 2.71 2.49 3h3dX1 ASP 130 HB3 -0.12 0.06 0.06 -0.04 2.70 2.66 3h3dX1 GLY 131 H 0.08 0.05 0.20 -0.55 8.43 8.22 3h3dX1 GLY 131 HA2 -0.12 -0.02 0.36 -0.51 4.01 3.72 3h3dX1 GLY 131 HA3 -0.32 0.20 0.52 -0.51 4.01 3.90 3h3dX1 HIS 132 H 0.11 0.67 -0.12 -0.55 8.41 8.53 3h3dX1 HIS 132 HA 0.03 0.11 0.85 -0.75 4.63 4.86 3h3dX1 HIS 132 HB2 0.04 0.17 0.02 -0.04 3.26 3.45 3h3dX1 HIS 132 HB3 0.02 -0.11 0.11 -0.04 3.20 3.18 3h3dX1 HIS 132 HD2 0.01 -0.07 -0.05 -0.04 6.97 6.82 3h3dX1 HIS 132 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.66 3h3dX1 VAL 133 H 0.10 0.04 0.01 -0.55 8.24 7.84 3h3dX1 VAL 133 HA 0.10 0.12 0.23 -0.75 4.13 3.83 3h3dX1 VAL 133 HB 0.06 -0.01 0.04 -0.04 2.12 2.17 3h3dX1 VAL 133 HG13 -0.03 0.02 -0.19 -0.04 0.97 0.73 3h3dX1 VAL 133 HG23 0.12 -0.00 -0.08 -0.04 0.95 0.95 3h3dX1 LEU 134 H 0.06 0.13 -0.15 -0.55 8.37 7.86 3h3dX1 LEU 134 HA 0.06 0.08 0.19 -0.75 4.35 3.93 3h3dX1 LEU 134 HB2 0.02 -0.00 0.03 -0.04 1.64 1.65 3h3dX1 LEU 134 HB3 -0.01 0.03 -0.06 -0.04 1.64 1.57 3h3dX1 LEU 134 HG 0.09 -0.11 -0.04 -0.04 1.64 1.54 3h3dX1 LEU 134 HD13 0.03 0.05 -0.02 -0.04 0.93 0.95 3h3dX1 LEU 134 HD23 0.09 0.06 -0.12 -0.04 0.89 0.88 3h3dX1 LYS 135 H 0.03 0.12 -0.19 -0.55 8.42 7.83 3h3dX1 LYS 135 HA -0.01 0.06 0.45 -0.75 4.32 4.07 3h3dX1 LYS 135 HB2 0.04 -0.02 0.08 -0.04 1.87 1.93 3h3dX1 LYS 135 HB3 0.04 0.10 -0.01 -0.04 1.79 1.88 3h3dX1 LYS 135 HG2 0.01 -0.03 0.04 -0.04 1.46 1.44 3h3dX1 LYS 135 HG3 0.02 0.00 0.01 -0.04 1.46 1.45 3h3dX1 LYS 135 HD2 0.04 0.04 -0.04 -0.04 1.69 1.70 3h3dX1 LYS 135 HD3 0.02 -0.01 -0.16 -0.04 1.68 1.48 3h3dX1 LYS 135 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.92 3h3dX1 LYS 135 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 3h3dX1 CYS 136 H 0.04 0.37 -0.20 -0.55 8.50 8.16 3h3dX1 CYS 136 HA -0.02 0.14 0.91 -0.75 4.58 4.86 3h3dX1 CYS 136 HB2 -0.01 -0.05 0.01 -0.04 2.97 2.88 3h3dX1 CYS 136 HB3 0.01 0.03 0.00 -0.04 2.97 2.97 3h3dX1 VAL 137 H 0.02 0.49 -0.12 -0.55 8.24 8.08 3h3dX1 VAL 137 HA -0.01 0.03 0.29 -0.75 4.13 3.69 3h3dX1 VAL 137 HB 0.03 0.04 0.06 -0.04 2.12 2.20 3h3dX1 VAL 137 HG13 -0.09 -0.02 -0.17 -0.04 0.97 0.64 3h3dX1 VAL 137 HG23 0.22 0.02 -0.05 -0.04 0.95 1.11 3h3dX1 LYS 138 H -0.08 0.46 -0.34 -0.55 8.42 7.91 3h3dX1 LYS 138 HA -0.15 -0.01 0.63 -0.75 4.32 4.03 3h3dX1 LYS 138 HB2 -0.14 0.18 0.11 -0.04 1.87 1.98 3h3dX1 LYS 138 HB3 -0.22 -0.06 0.12 -0.04 1.79 1.59 3h3dX1 LYS 138 HG2 -1.14 -0.11 0.01 -0.04 1.46 0.18 3h3dX1 LYS 138 HG3 -0.32 0.01 -0.07 -0.04 1.46 1.03 3h3dX1 LYS 138 HD2 -0.30 -0.02 -0.01 -0.04 1.69 1.32 3h3dX1 LYS 138 HD3 -0.28 0.00 -0.07 -0.04 1.68 1.28 3h3dX1 LYS 138 HE2 -0.12 0.14 -0.11 -0.04 2.99 2.86 3h3dX1 LYS 138 HE3 -0.09 -0.01 -0.08 -0.04 2.99 2.77 3h3dX1 ASP 139 H -0.06 0.36 -0.54 -0.55 8.40 7.62 3h3dX1 ASP 139 HA -0.05 0.13 0.69 -0.75 4.63 4.64 3h3dX1 ASP 139 HB2 -0.03 0.20 0.10 -0.04 2.71 2.94 3h3dX1 ASP 139 HB3 -0.07 0.04 0.23 -0.04 2.70 2.85 3h3dX1 GLN 140 H -0.25 0.16 0.19 -0.55 8.47 8.03 3h3dX1 GLN 140 HA -1.56 0.13 0.40 -0.75 4.36 2.58 3h3dX1 GLN 140 HB2 -0.19 0.03 0.15 -0.04 2.15 2.10 3h3dX1 GLN 140 HB3 -0.17 -0.04 0.12 -0.04 2.02 1.88 3h3dX1 GLN 140 HG2 -0.12 0.01 -0.13 -0.04 2.40 2.11 3h3dX1 GLN 140 HG3 -0.11 0.04 0.08 -0.04 2.39 2.35 3h3dX1 GLN 140 HE21 0.02 -0.01 0.01 -0.04 6.97 6.96 3h3dX1 GLN 140 HE22 0.06 0.03 0.02 -0.04 7.69 7.75 3h3dX1 ASN 141 H -0.17 -0.05 -0.24 -0.55 8.53 7.52 3h3dX1 ASN 141 HA 0.01 0.20 0.82 -0.75 4.76 5.04 3h3dX1 ASN 141 HB2 -0.08 -0.04 -0.11 -0.04 2.88 2.61 3h3dX1 ASN 141 HB3 -0.07 0.12 -0.14 -0.04 2.79 2.65 3h3dX1 ASN 141 HD21 -0.14 -0.06 -0.13 -0.04 7.03 6.67 3h3dX1 ASN 141 HD22 -0.10 0.23 -0.36 -0.04 7.74 7.47 3h3dX1 GLY 142 H -0.10 -0.14 -0.03 -0.55 8.43 7.61 3h3dX1 GLY 142 HA2 -0.03 0.10 0.27 -0.51 4.01 3.84 3h3dX1 GLY 142 HA3 -0.05 0.03 0.32 -0.51 4.01 3.80 3h3dX1 ASN 143 H -0.17 0.37 -0.35 -0.55 8.53 7.84 3h3dX1 ASN 143 HA -0.06 -0.05 0.39 -0.75 4.76 4.28 3h3dX1 ASN 143 HB2 -0.08 0.02 0.03 -0.04 2.88 2.82 3h3dX1 ASN 143 HB3 -0.11 0.20 0.01 -0.04 2.79 2.84 3h3dX1 ASN 143 HD21 -0.49 -0.02 -0.02 -0.04 7.03 6.46 3h3dX1 ASN 143 HD22 -0.51 0.39 -0.00 -0.04 7.74 7.57 3h3dX1 HIS 144 H -0.09 0.34 -0.29 -0.55 8.41 7.82 3h3dX1 HIS 144 HA -0.04 0.03 0.46 -0.75 4.63 4.32 3h3dX1 HIS 144 HB2 -0.08 0.24 0.17 -0.04 3.26 3.55 3h3dX1 HIS 144 HB3 -0.05 -0.04 -0.05 -0.04 3.20 3.01 3h3dX1 HIS 144 HD2 -0.03 -0.02 -0.01 -0.04 6.97 6.87 3h3dX1 HIS 144 HE1 -0.06 0.00 0.06 -0.04 7.75 7.70 3h3dX1 VAL 145 H 0.04 0.36 -0.08 -0.55 8.24 8.00 3h3dX1 VAL 145 HA -0.00 0.05 0.67 -0.75 4.13 4.10 3h3dX1 VAL 145 HB -0.02 -0.03 0.04 -0.04 2.12 2.08 3h3dX1 VAL 145 HG13 -0.01 0.03 0.05 -0.04 0.97 0.99 3h3dX1 VAL 145 HG23 -0.01 -0.00 -0.17 -0.04 0.95 0.73 3h3dX1 VAL 146 H -0.02 0.48 -0.24 -0.55 8.24 7.92 3h3dX1 VAL 146 HA -0.03 -0.00 0.32 -0.75 4.13 3.67 3h3dX1 VAL 146 HB -0.01 0.09 0.06 -0.04 2.12 2.22 3h3dX1 VAL 146 HG13 -0.02 -0.02 -0.06 -0.04 0.97 0.82 3h3dX1 VAL 146 HG23 0.01 0.07 -0.10 -0.04 0.95 0.88 3h3dX1 GLN 147 H -0.03 0.57 -0.18 -0.55 8.47 8.29 3h3dX1 GLN 147 HA -0.04 -0.00 0.45 -0.75 4.36 4.01 3h3dX1 GLN 147 HB2 -0.00 0.08 0.15 -0.04 2.15 2.34 3h3dX1 GLN 147 HB3 -0.02 -0.04 -0.02 -0.04 2.02 1.90 3h3dX1 GLN 147 HG2 -0.03 -0.11 -0.08 -0.04 2.40 2.14 3h3dX1 GLN 147 HG3 -0.06 0.57 0.10 -0.04 2.39 2.96 3h3dX1 GLN 147 HE21 -0.18 -0.04 -0.12 -0.04 6.97 6.59 3h3dX1 GLN 147 HE22 -0.24 0.02 -0.45 -0.04 7.69 6.98 3h3dX1 LYS 148 H -0.02 0.58 -0.02 -0.55 8.42 8.41 3h3dX1 LYS 148 HA -0.06 0.01 0.52 -0.75 4.32 4.04 3h3dX1 LYS 148 HB2 -0.02 0.05 0.10 -0.04 1.87 1.96 3h3dX1 LYS 148 HB3 -0.04 0.06 -0.00 -0.04 1.79 1.77 3h3dX1 LYS 148 HG2 -0.05 -0.01 -0.01 -0.04 1.46 1.35 3h3dX1 LYS 148 HG3 -0.05 -0.02 -0.02 -0.04 1.46 1.33 3h3dX1 LYS 148 HD2 -0.03 -0.02 0.00 -0.04 1.69 1.60 3h3dX1 LYS 148 HD3 -0.03 -0.05 -0.03 -0.04 1.68 1.52 3h3dX1 LYS 148 HE2 -0.04 -0.01 -0.04 -0.04 2.99 2.86 3h3dX1 LYS 148 HE3 -0.03 -0.04 -0.06 -0.04 2.99 2.83 3h3dX1 CYS 149 H -0.05 0.60 -0.17 -0.55 8.50 8.33 3h3dX1 CYS 149 HA -0.06 -0.02 0.39 -0.75 4.58 4.14 3h3dX1 CYS 149 HB2 -0.06 0.07 0.04 -0.04 2.97 2.98 3h3dX1 CYS 149 HB3 -0.05 -0.08 -0.07 -0.04 2.97 2.73 3h3dX1 ILE 150 H -0.10 0.40 -0.30 -0.55 8.25 7.70 3h3dX1 ILE 150 HA -0.12 -0.06 0.33 -0.75 4.18 3.57 3h3dX1 ILE 150 HB -0.10 0.09 0.13 -0.04 1.89 1.96 3h3dX1 ILE 150 HG12 -0.13 -0.11 -0.02 -0.04 1.49 1.18 3h3dX1 ILE 150 HG13 -0.12 0.05 0.02 -0.04 1.21 1.11 3h3dX1 ILE 150 HG23 -0.10 -0.04 -0.27 -0.04 0.93 0.48 3h3dX1 ILE 150 HD13 -0.04 -0.05 -0.15 -0.04 0.88 0.60 3h3dX1 GLU 151 H -0.20 0.39 -0.22 -0.55 8.60 8.03 3h3dX1 GLU 151 HA -0.87 -0.01 0.43 -0.75 4.29 3.09 3h3dX1 GLU 151 HB2 -0.14 0.07 0.14 -0.04 2.09 2.12 3h3dX1 GLU 151 HB3 -0.16 -0.11 0.02 -0.04 1.99 1.70 3h3dX1 GLU 151 HG2 -0.35 -0.06 -0.04 -0.04 2.34 1.86 3h3dX1 GLU 151 HG3 -0.17 0.40 -0.01 -0.04 2.34 2.53 3h3dX1 CYS 152 H -0.12 0.34 -0.29 -0.55 8.50 7.89 3h3dX1 CYS 152 HA -0.05 -0.03 0.44 -0.75 4.58 4.19 3h3dX1 CYS 152 HB2 -0.06 0.01 0.06 -0.04 2.97 2.93 3h3dX1 CYS 152 HB3 -0.05 -0.05 0.05 -0.04 2.97 2.89 3h3dX1 VAL 153 H -0.02 -0.01 0.06 -0.55 8.24 7.72 3h3dX1 VAL 153 HA -0.00 -0.19 0.41 -0.75 4.13 3.59 3h3dX1 VAL 153 HB -0.05 0.60 -0.56 -0.04 2.12 2.07 3h3dX1 VAL 153 HG13 -0.03 -0.06 -0.24 -0.04 0.97 0.60 3h3dX1 VAL 153 HG23 -0.02 -0.06 -0.18 -0.04 0.95 0.65 3h3dX1 ASP 154 H 0.02 0.00 0.11 -0.55 8.40 7.99 3h3dX1 ASP 154 HA 0.02 0.24 0.28 -0.75 4.63 4.41 3h3dX1 ASP 154 HB2 0.03 -0.00 0.15 -0.04 2.71 2.84 3h3dX1 ASP 154 HB3 0.04 -0.16 0.05 -0.04 2.70 2.59 3h3dX1 PRO 155 HA 0.01 0.16 0.30 -0.51 4.44 4.40 3h3dX1 PRO 155 HB2 0.02 -0.11 0.12 -0.04 2.28 2.27 3h3dX1 PRO 155 HB3 0.02 0.03 0.16 -0.04 2.02 2.19 3h3dX1 PRO 155 HG2 0.03 -0.06 0.15 -0.04 2.03 2.11 3h3dX1 PRO 155 HG3 0.04 0.40 0.18 -0.04 2.03 2.61 3h3dX1 PRO 155 HD2 0.03 -0.02 0.22 -0.04 3.68 3.87 3h3dX1 PRO 155 HD3 0.04 0.38 0.22 -0.04 3.65 4.24 3h3dX1 VAL 156 H 0.03 0.13 -0.15 -0.55 8.24 7.69 3h3dX1 VAL 156 HA 0.03 0.01 0.39 -0.75 4.13 3.80 3h3dX1 VAL 156 HB 0.03 -0.02 0.03 -0.04 2.12 2.12 3h3dX1 VAL 156 HG13 0.04 0.01 -0.11 -0.04 0.97 0.87 3h3dX1 VAL 156 HG23 0.02 0.00 0.06 -0.04 0.95 0.99 3h3dX1 ALA 157 H 0.07 0.62 -0.31 -0.55 8.40 8.23 3h3dX1 ALA 157 HA 0.23 -0.01 0.49 -0.75 4.34 4.29 3h3dX1 ALA 157 HB3 0.18 0.02 0.08 -0.04 1.41 1.65 3h3dX1 LEU 158 H 0.04 1.00 -0.20 -0.55 8.37 8.67 3h3dX1 LEU 158 HA -0.13 0.11 0.69 -0.75 4.35 4.27 3h3dX1 LEU 158 HB2 -0.06 0.06 0.10 -0.04 1.64 1.70 3h3dX1 LEU 158 HB3 -0.19 -0.11 0.14 -0.04 1.64 1.44 3h3dX1 LEU 158 HG -0.03 0.02 -0.35 -0.04 1.64 1.23 3h3dX1 LEU 158 HD13 -0.07 0.07 -0.02 -0.04 0.93 0.87 3h3dX1 LEU 158 HD23 -0.11 0.06 -0.24 -0.04 0.89 0.56 3h3dX1 GLN 159 H 0.09 0.33 -0.19 -0.55 8.47 8.15 3h3dX1 GLN 159 HA -0.04 0.07 0.53 -0.75 4.36 4.16 3h3dX1 GLN 159 HB2 0.05 0.17 0.14 -0.04 2.15 2.47 3h3dX1 GLN 159 HB3 0.11 0.00 0.03 -0.04 2.02 2.12 3h3dX1 GLN 159 HG2 0.02 -0.07 -0.07 -0.04 2.40 2.24 3h3dX1 GLN 159 HG3 0.02 0.01 0.06 -0.04 2.39 2.43 3h3dX1 GLN 159 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 3h3dX1 GLN 159 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.64 3h3dX1 PHE 160 H 0.35 0.26 -0.09 -0.55 8.34 8.31 3h3dX1 PHE 160 HA -0.03 0.09 0.42 -0.75 4.62 4.35 3h3dX1 PHE 160 HB2 -0.00 -0.02 0.09 -0.04 3.15 3.18 3h3dX1 PHE 160 HB3 0.04 0.06 0.10 -0.04 3.06 3.21 3h3dX1 PHE 160 HD2 0.04 -0.05 -0.03 -0.04 7.28 7.19 3h3dX1 PHE 160 HE2 -0.18 0.08 -0.15 -0.04 7.38 7.09 3h3dX1 PHE 160 HZ -0.15 0.22 -0.05 -0.04 7.32 7.30 3h3dX1 ILE 161 H -0.84 0.17 -0.56 -0.55 8.25 6.47 3h3dX1 ILE 161 HA -0.69 0.03 0.55 -0.75 4.18 3.32 3h3dX1 ILE 161 HB -0.66 0.22 0.06 -0.04 1.89 1.47 3h3dX1 ILE 161 HG12 -0.78 -0.04 -0.07 -0.04 1.49 0.56 3h3dX1 ILE 161 HG13 -2.13 -0.12 -0.10 -0.04 1.21 -1.19 3h3dX1 ILE 161 HG23 -1.08 -0.00 -0.21 -0.04 0.93 -0.40 3h3dX1 ILE 161 HD13 -0.47 0.04 -0.06 -0.04 0.88 0.36 3h3dX1 ILE 162 H -0.32 0.41 0.02 -0.55 8.25 7.80 3h3dX1 ILE 162 HA -0.18 0.01 0.39 -0.75 4.18 3.64 3h3dX1 ILE 162 HB -0.09 0.07 0.19 -0.04 1.89 2.03 3h3dX1 ILE 162 HG12 -0.14 0.18 0.07 -0.04 1.49 1.57 3h3dX1 ILE 162 HG13 -0.04 0.03 -0.05 -0.04 1.21 1.11 3h3dX1 ILE 162 HG23 -0.00 0.01 -0.06 -0.04 0.93 0.84 3h3dX1 ILE 162 HD13 -0.06 -0.02 -0.06 -0.04 0.88 0.69 3h3dX1 ASN 163 H -0.11 0.52 -0.36 -0.55 8.53 8.03 3h3dX1 ASN 163 HA 0.00 0.00 0.27 -0.75 4.76 4.28 3h3dX1 ASN 163 HB2 0.02 0.05 0.12 -0.04 2.88 3.03 3h3dX1 ASN 163 HB3 0.02 -0.03 -0.04 -0.04 2.79 2.70 3h3dX1 ASN 163 HD21 0.03 -0.04 -0.07 -0.04 7.03 6.91 3h3dX1 ASN 163 HD22 0.06 -0.06 -0.09 -0.04 7.74 7.61 3h3dX1 ALA 164 H -0.11 0.48 -0.07 -0.55 8.40 8.15 3h3dX1 ALA 164 HA 0.05 0.06 0.61 -0.75 4.34 4.31 3h3dX1 ALA 164 HB3 0.01 -0.03 0.06 -0.04 1.41 1.41 3h3dX1 PHE 165 H 0.04 0.45 -0.47 -0.55 8.34 7.81 3h3dX1 PHE 165 HA -0.03 0.05 0.50 -0.75 4.62 4.38 3h3dX1 PHE 165 HB2 -0.04 0.22 0.10 -0.04 3.15 3.39 3h3dX1 PHE 165 HB3 -0.03 -0.18 -0.02 -0.04 3.06 2.79 3h3dX1 PHE 165 HD2 -0.05 -0.04 -0.26 -0.04 7.28 6.88 3h3dX1 PHE 165 HE2 -0.08 0.00 -0.22 -0.04 7.38 7.04 3h3dX1 PHE 165 HZ -0.09 0.00 -0.16 -0.04 7.32 7.03 3h3dX1 LYS 166 H 0.10 0.34 -0.37 -0.55 8.42 7.93 3h3dX1 LYS 166 HA 0.08 -0.07 0.40 -0.75 4.32 3.97 3h3dX1 LYS 166 HB2 0.05 0.26 0.15 -0.04 1.87 2.29 3h3dX1 LYS 166 HB3 0.04 -0.04 -0.03 -0.04 1.79 1.72 3h3dX1 LYS 166 HG2 0.05 -0.08 -0.00 -0.04 1.46 1.39 3h3dX1 LYS 166 HG3 0.05 0.13 -0.04 -0.04 1.46 1.56 3h3dX1 LYS 166 HD2 0.03 0.08 0.04 -0.04 1.69 1.79 3h3dX1 LYS 166 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.63 3h3dX1 LYS 166 HE2 0.03 -0.04 -0.04 -0.04 2.99 2.89 3h3dX1 LYS 166 HE3 0.02 -0.01 -0.18 -0.04 2.99 2.78 3h3dX1 GLY 167 H 0.06 0.09 0.22 -0.55 8.43 8.25 3h3dX1 GLY 167 HA2 0.05 -0.03 0.38 -0.51 4.01 3.91 3h3dX1 GLY 167 HA3 0.04 0.17 0.58 -0.51 4.01 4.30 3h3dX1 GLN 168 H 0.05 0.58 -0.25 -0.55 8.47 8.31 3h3dX1 GLN 168 HA 0.00 0.16 0.91 -0.75 4.36 4.68 3h3dX1 GLN 168 HB2 0.02 0.12 -0.06 -0.04 2.15 2.20 3h3dX1 GLN 168 HB3 -0.04 -0.13 0.07 -0.04 2.02 1.88 3h3dX1 GLN 168 HG2 0.04 0.13 -0.43 -0.04 2.40 2.10 3h3dX1 GLN 168 HG3 0.04 0.08 -0.07 -0.04 2.39 2.40 3h3dX1 GLN 168 HE21 0.01 -0.06 -0.04 -0.04 6.97 6.85 3h3dX1 GLN 168 HE22 0.02 0.05 -0.12 -0.04 7.69 7.60 3h3dX1 VAL 169 H 0.02 0.07 0.05 -0.55 8.24 7.84 3h3dX1 VAL 169 HA -0.15 0.09 0.22 -0.75 4.13 3.54 3h3dX1 VAL 169 HB 0.06 -0.05 0.11 -0.04 2.12 2.20 3h3dX1 VAL 169 HG13 -0.00 0.03 -0.11 -0.04 0.97 0.85 3h3dX1 VAL 169 HG23 0.04 0.06 0.04 -0.04 0.95 1.05 3h3dX1 TYR 170 H 0.06 0.11 -0.12 -0.55 8.29 7.79 3h3dX1 TYR 170 HA -0.11 0.09 0.45 -0.75 4.56 4.24 3h3dX1 TYR 170 HB2 -0.51 0.05 -0.00 -0.04 3.06 2.56 3h3dX1 TYR 170 HB3 -0.32 -0.01 -0.03 -0.04 2.98 2.58 3h3dX1 TYR 170 HD2 -0.15 0.00 -0.15 -0.04 7.15 6.81 3h3dX1 TYR 170 HE2 -0.06 -0.02 -0.15 -0.04 6.85 6.58 3h3dX1 SER 171 H 0.02 0.10 -0.23 -0.55 8.46 7.81 3h3dX1 SER 171 HA -0.11 0.09 0.49 -0.75 4.49 4.21 3h3dX1 SER 171 HB2 0.01 0.01 0.04 -0.04 3.95 3.97 3h3dX1 SER 171 HB3 -0.02 0.01 0.05 -0.04 3.93 3.93 3h3dX1 LEU 172 H -0.15 0.50 -0.22 -0.55 8.37 7.96 3h3dX1 LEU 172 HA -0.18 0.03 0.53 -0.75 4.35 3.98 3h3dX1 LEU 172 HB2 -0.32 0.07 0.09 -0.04 1.64 1.44 3h3dX1 LEU 172 HB3 -0.41 -0.03 -0.15 -0.04 1.64 1.01 3h3dX1 LEU 172 HG -0.22 0.16 0.01 -0.04 1.64 1.55 3h3dX1 LEU 172 HD13 -0.76 -0.02 -0.14 -0.04 0.93 -0.02 3h3dX1 LEU 172 HD23 -0.26 -0.01 -0.08 -0.04 0.89 0.50 3h3dX1 SER 173 H -0.18 0.78 -0.01 -0.55 8.46 8.51 3h3dX1 SER 173 HA -0.12 -0.11 0.26 -0.75 4.49 3.77 3h3dX1 SER 173 HB2 -0.16 0.07 0.12 -0.04 3.95 3.94 3h3dX1 SER 173 HB3 -0.10 -0.09 0.01 -0.04 3.93 3.72 3h3dX1 THR 174 H -0.23 0.27 -0.64 -0.55 8.28 7.13 3h3dX1 THR 174 HA -0.10 0.12 0.55 -0.75 4.39 4.21 3h3dX1 THR 174 HB -0.62 0.44 0.11 -0.04 4.32 4.22 3h3dX1 THR 174 HG23 -0.24 -0.00 -0.01 -0.04 1.22 0.93 3h3dX1 HIS 175 H -0.04 0.40 -0.33 -0.55 8.41 7.89 3h3dX1 HIS 175 HA -0.15 0.16 0.71 -0.75 4.63 4.59 3h3dX1 HIS 175 HB2 -0.14 0.31 0.07 -0.04 3.26 3.47 3h3dX1 HIS 175 HB3 -0.17 -0.03 0.23 -0.04 3.20 3.19 3h3dX1 HIS 175 HD2 -0.07 0.03 0.04 -0.04 6.97 6.93 3h3dX1 HIS 175 HE1 0.14 0.23 0.11 -0.04 7.75 8.19 3h3dX1 PRO 176 HA -1.40 0.07 0.49 -0.51 4.44 3.08 3h3dX1 PRO 176 HB2 -1.00 0.06 -0.06 -0.04 2.28 1.24 3h3dX1 PRO 176 HB3 -1.24 0.01 0.10 -0.04 2.02 0.85 3h3dX1 PRO 176 HG2 -1.08 0.01 0.11 -0.04 2.03 1.02 3h3dX1 PRO 176 HG3 -0.65 0.05 0.09 -0.04 2.03 1.48 3h3dX1 PRO 176 HD2 -1.26 0.10 0.30 -0.04 3.68 2.77 3h3dX1 PRO 176 HD3 -0.57 0.17 0.17 -0.04 3.65 3.39 3h3dX1 TYR 177 H -0.13 -0.02 -0.14 -0.55 8.29 7.45 3h3dX1 TYR 177 HA -0.14 0.12 0.65 -0.75 4.56 4.44 3h3dX1 TYR 177 HB2 0.09 -0.09 0.02 -0.04 3.06 3.04 3h3dX1 TYR 177 HB3 -0.07 0.16 -0.10 -0.04 2.98 2.93 3h3dX1 TYR 177 HD2 0.01 0.20 -0.09 -0.04 7.15 7.22 3h3dX1 TYR 177 HE2 -0.05 -0.01 -0.02 -0.04 6.85 6.73 3h3dX1 GLY 178 H 0.26 -0.08 -0.02 -0.55 8.43 8.05 3h3dX1 GLY 178 HA2 -0.14 -0.01 0.29 -0.51 4.01 3.64 3h3dX1 GLY 178 HA3 -0.16 0.03 0.27 -0.51 4.01 3.63 3h3dX1 CYS 179 H -0.10 0.47 -0.10 -0.55 8.50 8.23 3h3dX1 CYS 179 HA -0.11 -0.14 0.49 -0.75 4.58 4.07 3h3dX1 CYS 179 HB2 -0.03 -0.20 0.04 -0.04 2.97 2.74 3h3dX1 CYS 179 HB3 -0.06 0.15 0.07 -0.04 2.97 3.09 3h3dX1 ARG 180 H -0.08 -0.08 -0.03 -0.55 8.46 7.72 3h3dX1 ARG 180 HA -0.06 -0.03 0.40 -0.75 4.34 3.89 3h3dX1 ARG 180 HB2 -0.07 0.92 0.59 -0.04 1.90 3.30 3h3dX1 ARG 180 HB3 -0.07 -0.07 -0.01 -0.04 1.80 1.60 3h3dX1 ARG 180 HG2 -0.06 -0.07 0.04 -0.04 1.67 1.53 3h3dX1 ARG 180 HG3 -0.07 -0.16 -0.02 -0.04 1.67 1.37 3h3dX1 ARG 180 HD2 -0.09 -0.12 0.04 -0.04 3.22 3.02 3h3dX1 ARG 180 HD3 -0.10 0.38 0.17 -0.04 3.22 3.62 3h3dX1 VAL 181 H -0.06 0.59 -0.43 -0.55 8.24 7.78 3h3dX1 VAL 181 HA 0.01 0.10 0.60 -0.75 4.13 4.08 3h3dX1 VAL 181 HB -0.03 0.12 0.09 -0.04 2.12 2.27 3h3dX1 VAL 181 HG13 0.29 -0.02 -0.12 -0.04 0.97 1.07 3h3dX1 VAL 181 HG23 -0.02 0.06 0.00 -0.04 0.95 0.95 3h3dX1 ILE 182 H -0.12 0.48 0.02 -0.55 8.25 8.09 3h3dX1 ILE 182 HA 0.02 0.07 0.39 -0.75 4.18 3.91 3h3dX1 ILE 182 HB -0.10 -0.12 0.08 -0.04 1.89 1.70 3h3dX1 ILE 182 HG12 -0.34 0.18 -0.03 -0.04 1.49 1.26 3h3dX1 ILE 182 HG13 -0.22 0.00 -0.15 -0.04 1.21 0.80 3h3dX1 ILE 182 HG23 -0.05 0.00 -0.09 -0.04 0.93 0.75 3h3dX1 ILE 182 HD13 -0.37 -0.01 -0.05 -0.04 0.88 0.41 3h3dX1 GLN 183 H -0.09 -0.05 -0.43 -0.55 8.47 7.35 3h3dX1 GLN 183 HA -0.37 0.06 0.12 -0.75 4.36 3.42 3h3dX1 GLN 183 HB2 -0.16 0.16 0.05 -0.04 2.15 2.16 3h3dX1 GLN 183 HB3 -0.39 0.07 0.02 -0.04 2.02 1.67 3h3dX1 GLN 183 HG2 -0.06 0.02 -0.04 -0.04 2.40 2.28 3h3dX1 GLN 183 HG3 -0.08 -1.03 0.11 -0.04 2.39 1.35 3h3dX1 GLN 183 HE21 -0.04 0.08 -0.13 -0.04 6.97 6.84 3h3dX1 GLN 183 HE22 -0.05 -0.04 -0.45 -0.04 7.69 7.11 3h3dX1 ARG 184 H -0.05 0.42 -0.23 -0.55 8.46 8.05 3h3dX1 ARG 184 HA 0.04 0.02 0.28 -0.75 4.34 3.93 3h3dX1 ARG 184 HB2 0.01 0.06 0.16 -0.04 1.90 2.08 3h3dX1 ARG 184 HB3 0.02 0.02 -0.28 -0.04 1.80 1.52 3h3dX1 ARG 184 HG2 0.00 0.03 0.04 -0.04 1.67 1.69 3h3dX1 ARG 184 HG3 -0.02 -0.03 0.03 -0.04 1.67 1.61 3h3dX1 ARG 184 HD2 0.01 0.09 -0.05 -0.04 3.22 3.22 3h3dX1 ARG 184 HD3 0.15 -0.05 0.04 -0.04 3.22 3.32 3h3dX1 ILE 185 H 0.05 0.57 -0.18 -0.55 8.25 8.15 3h3dX1 ILE 185 HA 0.04 0.03 0.61 -0.75 4.18 4.11 3h3dX1 ILE 185 HB 0.17 0.11 0.12 -0.04 1.89 2.24 3h3dX1 ILE 185 HG12 0.00 0.05 -0.02 -0.04 1.49 1.48 3h3dX1 ILE 185 HG13 -0.01 -0.06 -0.08 -0.04 1.21 1.02 3h3dX1 ILE 185 HG23 0.05 -0.03 -0.13 -0.04 0.93 0.78 3h3dX1 ILE 185 HD13 -0.13 -0.02 0.00 -0.04 0.88 0.69 3h3dX1 LEU 186 H 0.02 0.49 -0.19 -0.55 8.37 8.14 3h3dX1 LEU 186 HA 0.07 -0.04 0.36 -0.75 4.35 3.99 3h3dX1 LEU 186 HB2 0.00 0.19 0.08 -0.04 1.64 1.87 3h3dX1 LEU 186 HB3 0.21 -0.05 -0.08 -0.04 1.64 1.68 3h3dX1 LEU 186 HG 0.02 0.23 0.03 -0.04 1.64 1.89 3h3dX1 LEU 186 HD13 0.07 -0.05 -0.13 -0.04 0.93 0.77 3h3dX1 LEU 186 HD23 0.06 -0.04 -0.08 -0.04 0.89 0.78 3h3dX1 GLU 187 H 0.04 0.33 -0.20 -0.55 8.60 8.23 3h3dX1 GLU 187 HA -0.00 0.15 0.80 -0.75 4.29 4.48 3h3dX1 GLU 187 HB2 -0.21 -0.02 0.05 -0.04 2.09 1.87 3h3dX1 GLU 187 HB3 0.03 -0.05 0.01 -0.04 1.99 1.94 3h3dX1 GLU 187 HG2 0.02 0.16 0.11 -0.04 2.34 2.59 3h3dX1 GLU 187 HG3 0.05 0.09 0.02 -0.04 2.34 2.46 3h3dX1 HIS 188 H 0.11 0.26 -0.16 -0.55 8.41 8.08 3h3dX1 HIS 188 HA -0.01 0.17 0.86 -0.75 4.63 4.90 3h3dX1 HIS 188 HB2 -0.02 0.02 0.06 -0.04 3.26 3.28 3h3dX1 HIS 188 HB3 -0.02 0.02 0.03 -0.04 3.20 3.20 3h3dX1 HIS 188 HD2 -0.01 -0.02 0.03 -0.04 6.97 6.92 3h3dX1 HIS 188 HE1 -0.01 -0.08 -0.06 -0.04 7.75 7.55 3h3dX1 CYS 189 H 0.06 0.51 0.12 -0.55 8.50 8.65 3h3dX1 CYS 189 HA 0.03 -0.01 0.71 -0.75 4.58 4.56 3h3dX1 CYS 189 HB2 0.02 0.10 0.03 -0.04 2.97 3.07 3h3dX1 CYS 189 HB3 0.01 -0.18 0.04 -0.04 2.97 2.79 3h3dX1 THR 190 H 0.02 -0.01 0.15 -0.55 8.28 7.89 3h3dX1 THR 190 HA 0.01 0.25 0.36 -0.75 4.39 4.26 3h3dX1 THR 190 HB 0.01 -0.05 0.17 -0.04 4.32 4.41 3h3dX1 THR 190 HG23 0.01 0.05 0.08 -0.04 1.22 1.32 3h3dX1 ALA 191 H 0.01 0.18 0.18 -0.55 8.40 8.23 3h3dX1 ALA 191 HA 0.03 0.18 0.33 -0.75 4.34 4.12 3h3dX1 ALA 191 HB3 0.02 0.01 0.11 -0.04 1.41 1.52 3h3dX1 GLU 192 H 0.02 0.06 -0.18 -0.55 8.60 7.95 3h3dX1 GLU 192 HA 0.02 0.15 0.74 -0.75 4.29 4.45 3h3dX1 GLU 192 HB2 0.02 0.02 0.05 -0.04 2.09 2.13 3h3dX1 GLU 192 HB3 0.01 -0.03 0.06 -0.04 1.99 1.99 3h3dX1 GLU 192 HG2 0.01 0.03 -0.21 -0.04 2.34 2.13 3h3dX1 GLU 192 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 3h3dX1 GLN 193 H 0.02 0.10 -0.21 -0.55 8.47 7.83 3h3dX1 GLN 193 HA 0.01 0.10 0.62 -0.75 4.36 4.34 3h3dX1 GLN 193 HB2 0.01 0.10 0.05 -0.04 2.15 2.27 3h3dX1 GLN 193 HB3 0.00 0.04 -0.01 -0.04 2.02 2.01 3h3dX1 GLN 193 HG2 0.01 0.05 0.01 -0.04 2.40 2.43 3h3dX1 GLN 193 HG3 0.01 -0.10 0.01 -0.04 2.39 2.27 3h3dX1 GLN 193 HE21 0.02 -0.01 0.00 -0.04 6.97 6.94 3h3dX1 GLN 193 HE22 0.01 0.03 -0.02 -0.04 7.69 7.67 3h3dX1 THR 194 H 0.02 0.32 -0.38 -0.55 8.28 7.69 3h3dX1 THR 194 HA 0.03 0.12 0.42 -0.75 4.39 4.20 3h3dX1 THR 194 HB 0.05 -0.12 0.03 -0.04 4.32 4.24 3h3dX1 THR 194 HG23 0.03 0.07 -0.19 -0.04 1.22 1.09 3h3dX1 THR 195 H 0.03 0.16 -0.40 -0.55 8.28 7.52 3h3dX1 THR 195 HA 0.05 -0.02 0.50 -0.75 4.39 4.16 3h3dX1 THR 195 HB 0.03 0.17 0.05 -0.04 4.32 4.52 3h3dX1 THR 195 HG23 0.03 -0.02 -0.14 -0.04 1.22 1.05 3h3dX1 PRO 196 HA 0.04 0.02 0.51 -0.51 4.44 4.50 3h3dX1 PRO 196 HB2 0.05 0.04 -0.13 -0.04 2.28 2.20 3h3dX1 PRO 196 HB3 0.04 0.01 0.05 -0.04 2.02 2.08 3h3dX1 PRO 196 HG2 0.03 0.10 0.01 -0.04 2.03 2.12 3h3dX1 PRO 196 HG3 0.03 0.04 0.01 -0.04 2.03 2.06 3h3dX1 PRO 196 HD2 0.03 0.21 -0.29 -0.04 3.68 3.59 3h3dX1 PRO 196 HD3 0.03 0.10 -0.01 -0.04 3.65 3.72 3h3dX1 ILE 197 H 0.06 0.34 -0.28 -0.55 8.25 7.82 3h3dX1 ILE 197 HA 0.07 -0.01 0.54 -0.75 4.18 4.02 3h3dX1 ILE 197 HB 0.05 0.12 0.10 -0.04 1.89 2.13 3h3dX1 ILE 197 HG12 0.08 -0.01 0.07 -0.04 1.49 1.59 3h3dX1 ILE 197 HG13 0.11 0.04 -0.01 -0.04 1.21 1.30 3h3dX1 ILE 197 HG23 0.04 -0.02 -0.11 -0.04 0.93 0.80 3h3dX1 ILE 197 HD13 0.22 -0.01 -0.06 -0.04 0.88 0.99 3h3dX1 LEU 198 H 0.04 0.52 0.03 -0.55 8.37 8.41 3h3dX1 LEU 198 HA -0.05 -0.03 0.39 -0.75 4.35 3.91 3h3dX1 LEU 198 HB2 0.07 0.09 0.15 -0.04 1.64 1.91 3h3dX1 LEU 198 HB3 0.09 -0.04 0.01 -0.04 1.64 1.66 3h3dX1 LEU 198 HG 0.05 -0.02 0.00 -0.04 1.64 1.63 3h3dX1 LEU 198 HD13 -0.05 -0.01 -0.02 -0.04 0.93 0.80 3h3dX1 LEU 198 HD23 0.03 0.02 -0.10 -0.04 0.89 0.81 3h3dX1 ASP 199 H 0.06 0.65 -0.20 -0.55 8.40 8.37 3h3dX1 ASP 199 HA 0.11 0.01 0.36 -0.75 4.63 4.35 3h3dX1 ASP 199 HB2 0.05 0.14 0.13 -0.04 2.71 2.99 3h3dX1 ASP 199 HB3 0.04 -0.04 -0.08 -0.04 2.70 2.59 3h3dX1 GLU 200 H 0.06 0.44 -0.19 -0.55 8.60 8.37 3h3dX1 GLU 200 HA 0.08 0.07 0.65 -0.75 4.29 4.34 3h3dX1 GLU 200 HB2 0.09 0.10 0.17 -0.04 2.09 2.41 3h3dX1 GLU 200 HB3 0.20 -0.13 0.06 -0.04 1.99 2.08 3h3dX1 GLU 200 HG2 0.10 0.03 0.03 -0.04 2.34 2.45 3h3dX1 GLU 200 HG3 0.07 0.13 0.07 -0.04 2.34 2.57 3h3dX1 LEU 201 H 0.03 0.55 -0.08 -0.55 8.37 8.33 3h3dX1 LEU 201 HA 0.06 -0.02 0.33 -0.75 4.35 3.97 3h3dX1 LEU 201 HB2 -0.14 0.07 0.07 -0.04 1.64 1.59 3h3dX1 LEU 201 HB3 -0.11 -0.02 -0.11 -0.04 1.64 1.36 3h3dX1 LEU 201 HG 0.00 0.14 -0.10 -0.04 1.64 1.64 3h3dX1 LEU 201 HD13 -0.03 -0.01 -0.17 -0.04 0.93 0.68 3h3dX1 LEU 201 HD23 0.00 -0.02 -0.15 -0.04 0.89 0.68 3h3dX1 HIS 202 H -0.05 0.67 -0.13 -0.55 8.41 8.35 3h3dX1 HIS 202 HA 0.01 0.02 0.47 -0.75 4.63 4.37 3h3dX1 HIS 202 HB2 -0.01 0.08 0.12 -0.04 3.26 3.42 3h3dX1 HIS 202 HB3 -0.02 -0.00 -0.07 -0.04 3.20 3.07 3h3dX1 HIS 202 HD2 0.01 0.01 -0.14 -0.04 6.97 6.81 3h3dX1 HIS 202 HE1 0.00 0.17 0.04 -0.04 7.75 7.92 3h3dX1 GLU 203 H 0.03 0.48 -0.08 -0.55 8.60 8.49 3h3dX1 GLU 203 HA -0.12 0.01 0.43 -0.75 4.29 3.86 3h3dX1 GLU 203 HB2 -0.11 0.06 0.18 -0.04 2.09 2.18 3h3dX1 GLU 203 HB3 -0.21 0.11 0.19 -0.04 1.99 2.04 3h3dX1 GLU 203 HG2 -0.26 -0.07 0.01 -0.04 2.34 1.98 3h3dX1 GLU 203 HG3 -1.17 -0.02 -0.16 -0.04 2.34 0.95 3h3dX1 HIS 204 H 0.01 0.33 -0.60 -0.55 8.41 7.60 3h3dX1 HIS 204 HA -0.04 0.15 0.67 -0.75 4.63 4.66 3h3dX1 HIS 204 HB2 0.11 0.08 0.00 -0.04 3.26 3.41 3h3dX1 HIS 204 HB3 -0.00 -0.13 0.10 -0.04 3.20 3.12 3h3dX1 HIS 204 HD2 0.04 0.12 -0.01 -0.04 6.97 7.08 3h3dX1 HIS 204 HE1 -0.16 0.01 -0.06 -0.04 7.75 7.51 3h3dX1 THR 205 H 0.04 0.54 -0.20 -0.55 8.28 8.12 3h3dX1 THR 205 HA 0.05 -0.05 0.53 -0.75 4.39 4.16 3h3dX1 THR 205 HB 0.04 0.06 0.26 -0.04 4.32 4.64 3h3dX1 THR 205 HG23 0.03 -0.01 -0.13 -0.04 1.22 1.06 3h3dX1 GLU 206 H 0.03 -0.26 0.11 -0.55 8.60 7.94 3h3dX1 GLU 206 HA -0.01 0.02 0.39 -0.75 4.29 3.94 3h3dX1 GLU 206 HB2 0.01 1.11 0.45 -0.04 2.09 3.61 3h3dX1 GLU 206 HB3 0.00 -0.11 -0.11 -0.04 1.99 1.73 3h3dX1 GLU 206 HG2 -0.00 0.04 0.06 -0.04 2.34 2.39 3h3dX1 GLU 206 HG3 -0.01 -0.10 0.01 -0.04 2.34 2.21 3h3dX1 GLN 207 H 0.06 0.31 -0.17 -0.55 8.47 8.12 3h3dX1 GLN 207 HA 0.05 0.11 0.56 -0.75 4.36 4.32 3h3dX1 GLN 207 HB2 0.12 0.08 0.13 -0.04 2.15 2.44 3h3dX1 GLN 207 HB3 0.24 0.00 -0.01 -0.04 2.02 2.21 3h3dX1 GLN 207 HG2 -0.02 0.00 0.01 -0.04 2.40 2.36 3h3dX1 GLN 207 HG3 0.00 0.00 -0.02 -0.04 2.39 2.34 3h3dX1 GLN 207 HE21 -0.18 0.00 -0.02 -0.04 6.97 6.72 3h3dX1 GLN 207 HE22 -0.19 -0.01 -0.02 -0.04 7.69 7.43 3h3dX1 LEU 208 H 0.11 0.30 0.10 -0.55 8.37 8.33 3h3dX1 LEU 208 HA 0.04 0.15 0.27 -0.75 4.35 4.06 3h3dX1 LEU 208 HB2 0.08 0.02 0.12 -0.04 1.64 1.81 3h3dX1 LEU 208 HB3 0.01 0.03 -0.21 -0.04 1.64 1.44 3h3dX1 LEU 208 HG 0.33 0.03 -0.01 -0.04 1.64 1.95 3h3dX1 LEU 208 HD13 0.13 0.01 -0.15 -0.04 0.93 0.88 3h3dX1 LEU 208 HD23 -0.10 -0.01 -0.09 -0.04 0.89 0.66 3h3dX1 ILE 209 H -0.01 -0.14 -0.08 -0.55 8.25 7.47 3h3dX1 ILE 209 HA -0.06 0.11 0.62 -0.75 4.18 4.10 3h3dX1 ILE 209 HB -0.04 0.03 0.06 -0.04 1.89 1.89 3h3dX1 ILE 209 HG12 -0.03 -0.16 0.02 -0.04 1.49 1.29 3h3dX1 ILE 209 HG13 -0.09 0.06 -0.12 -0.04 1.21 1.03 3h3dX1 ILE 209 HG23 -0.02 -0.01 -0.03 -0.04 0.93 0.83 3h3dX1 ILE 209 HD13 -0.03 0.03 -0.08 -0.04 0.88 0.76 3h3dX1 GLN 210 H -0.08 0.22 -0.53 -0.55 8.47 7.54 3h3dX1 GLN 210 HA -0.16 -0.07 0.50 -0.75 4.36 3.87 3h3dX1 GLN 210 HB2 -0.08 0.19 0.04 -0.04 2.15 2.26 3h3dX1 GLN 210 HB3 -0.21 -0.06 0.13 -0.04 2.02 1.84 3h3dX1 GLN 210 HG2 -0.73 -0.12 -0.03 -0.04 2.40 1.48 3h3dX1 GLN 210 HG3 -0.20 0.03 -0.02 -0.04 2.39 2.15 3h3dX1 GLN 210 HE21 -0.05 -0.05 -0.03 -0.04 6.97 6.79 3h3dX1 GLN 210 HE22 -0.09 0.06 0.04 -0.04 7.69 7.65 3h3dX1 ASP 211 H -0.09 0.29 -0.53 -0.55 8.40 7.52 3h3dX1 ASP 211 HA -0.15 0.08 0.76 -0.75 4.63 4.55 3h3dX1 ASP 211 HB2 -0.08 0.08 0.05 -0.04 2.71 2.72 3h3dX1 ASP 211 HB3 -0.16 0.07 0.15 -0.04 2.70 2.72 3h3dX1 GLN 212 H -0.60 0.14 0.16 -0.55 8.47 7.63 3h3dX1 GLN 212 HA -2.52 0.04 0.20 -0.75 4.36 1.33 3h3dX1 GLN 212 HB2 -0.87 0.02 0.01 -0.04 2.15 1.26 3h3dX1 GLN 212 HB3 -0.86 0.00 0.12 -0.04 2.02 1.24 3h3dX1 GLN 212 HG2 -0.65 -0.03 0.17 -0.04 2.40 1.85 3h3dX1 GLN 212 HG3 -1.93 0.02 -0.00 -0.04 2.39 0.44 3h3dX1 GLN 212 HE21 -0.13 -0.01 0.04 -0.04 6.97 6.83 3h3dX1 GLN 212 HE22 -0.24 0.04 0.06 -0.04 7.69 7.51 3h3dX1 TYR 213 H -0.53 0.17 -0.06 -0.55 8.29 7.32 3h3dX1 TYR 213 HA 0.14 0.09 0.74 -0.75 4.56 4.77 3h3dX1 TYR 213 HB2 -0.14 0.06 -0.24 -0.04 3.06 2.69 3h3dX1 TYR 213 HB3 -0.09 0.04 -0.04 -0.04 2.98 2.85 3h3dX1 TYR 213 HD2 -0.16 0.11 -0.28 -0.04 7.15 6.78 3h3dX1 TYR 213 HE2 -0.18 0.03 -0.02 -0.04 6.85 6.64 3h3dX1 GLY 214 H 0.14 -0.10 0.02 -0.55 8.43 7.94 3h3dX1 GLY 214 HA2 -0.05 0.03 0.40 -0.51 4.01 3.88 3h3dX1 GLY 214 HA3 -0.10 0.48 1.36 -0.51 4.01 5.25 3h3dX1 ASN 215 H -0.18 0.65 -0.33 -0.55 8.53 8.13 3h3dX1 ASN 215 HA -0.11 -0.04 0.47 -0.75 4.76 4.33 3h3dX1 ASN 215 HB2 -0.14 -0.00 0.05 -0.04 2.88 2.75 3h3dX1 ASN 215 HB3 -0.14 0.21 -0.04 -0.04 2.79 2.78 3h3dX1 ASN 215 HD21 -0.59 0.07 0.06 -0.04 7.03 6.53 3h3dX1 ASN 215 HD22 -0.48 0.50 -0.02 -0.04 7.74 7.70 3h3dX1 TYR 216 H -0.12 0.06 -0.24 -0.55 8.29 7.44 3h3dX1 TYR 216 HA 0.02 0.13 0.33 -0.75 4.56 4.28 3h3dX1 TYR 216 HB2 -0.00 -0.17 0.10 -0.04 3.06 2.95 3h3dX1 TYR 216 HB3 0.01 0.05 -0.04 -0.04 2.98 2.97 3h3dX1 TYR 216 HD2 0.00 -0.06 0.12 -0.04 7.15 7.17 3h3dX1 TYR 216 HE2 -0.02 0.12 0.07 -0.04 6.85 6.98 3h3dX1 VAL 217 H 0.07 0.01 -0.16 -0.55 8.24 7.61 3h3dX1 VAL 217 HA 0.05 0.02 0.52 -0.75 4.13 3.97 3h3dX1 VAL 217 HB -0.01 0.20 0.13 -0.04 2.12 2.40 3h3dX1 VAL 217 HG13 -0.01 0.00 -0.19 -0.04 0.97 0.72 3h3dX1 VAL 217 HG23 -0.02 -0.04 0.06 -0.04 0.95 0.90 3h3dX1 ILE 218 H -0.01 0.59 -0.11 -0.55 8.25 8.16 3h3dX1 ILE 218 HA -0.01 -0.02 0.50 -0.75 4.18 3.90 3h3dX1 ILE 218 HB -0.04 0.13 0.06 -0.04 1.89 2.00 3h3dX1 ILE 218 HG12 -0.02 0.20 -0.11 -0.04 1.49 1.52 3h3dX1 ILE 218 HG13 -0.01 -0.16 -0.14 -0.04 1.21 0.86 3h3dX1 ILE 218 HG23 -0.02 -0.01 -0.10 -0.04 0.93 0.76 3h3dX1 ILE 218 HD13 -0.03 0.00 -0.11 -0.04 0.88 0.71 3h3dX1 GLN 219 H -0.02 0.60 -0.18 -0.55 8.47 8.32 3h3dX1 GLN 219 HA -0.03 0.02 0.49 -0.75 4.36 4.08 3h3dX1 GLN 219 HB2 0.03 0.05 0.09 -0.04 2.15 2.28 3h3dX1 GLN 219 HB3 0.00 -0.01 -0.07 -0.04 2.02 1.90 3h3dX1 GLN 219 HG2 -0.04 0.02 -0.12 -0.04 2.40 2.22 3h3dX1 GLN 219 HG3 -0.10 0.19 -0.08 -0.04 2.39 2.36 3h3dX1 GLN 219 HE21 0.04 -0.03 -0.06 -0.04 6.97 6.88 3h3dX1 GLN 219 HE22 0.03 0.01 -0.06 -0.04 7.69 7.62 3h3dX1 HIS 220 H 0.14 0.53 -0.02 -0.55 8.41 8.52 3h3dX1 HIS 220 HA -0.06 0.06 0.57 -0.75 4.63 4.45 3h3dX1 HIS 220 HB2 0.08 -0.00 0.10 -0.04 3.26 3.39 3h3dX1 HIS 220 HB3 0.04 0.08 0.13 -0.04 3.20 3.41 3h3dX1 HIS 220 HD2 0.21 -0.00 -0.04 -0.04 6.97 7.09 3h3dX1 HIS 220 HE1 0.03 0.02 -0.27 -0.04 7.75 7.48 3h3dX1 VAL 221 H 0.09 0.45 -0.21 -0.55 8.24 8.02 3h3dX1 VAL 221 HA -0.01 0.01 0.49 -0.75 4.13 3.87 3h3dX1 VAL 221 HB -0.01 0.15 0.06 -0.04 2.12 2.28 3h3dX1 VAL 221 HG13 -0.02 -0.03 -0.25 -0.04 0.97 0.64 3h3dX1 VAL 221 HG23 0.05 0.01 -0.05 -0.04 0.95 0.92 3h3dX1 LEU 222 H -0.07 0.47 -0.14 -0.55 8.37 8.09 3h3dX1 LEU 222 HA -0.09 -0.02 0.53 -0.75 4.35 4.01 3h3dX1 LEU 222 HB2 -0.10 0.10 0.11 -0.04 1.64 1.71 3h3dX1 LEU 222 HB3 -0.06 0.02 -0.11 -0.04 1.64 1.45 3h3dX1 LEU 222 HG -0.03 0.10 0.01 -0.04 1.64 1.69 3h3dX1 LEU 222 HD13 0.00 -0.04 -0.15 -0.04 0.93 0.71 3h3dX1 LEU 222 HD23 0.01 -0.03 -0.04 -0.04 0.89 0.78 3h3dX1 GLU 223 H -0.39 0.53 -0.14 -0.55 8.60 8.06 3h3dX1 GLU 223 HA -1.03 0.25 0.99 -0.75 4.29 3.75 3h3dX1 GLU 223 HB2 -0.69 -0.04 0.11 -0.04 2.09 1.43 3h3dX1 GLU 223 HB3 -0.73 -0.04 0.04 -0.04 1.99 1.23 3h3dX1 GLU 223 HG2 -0.32 0.27 0.00 -0.04 2.34 2.24 3h3dX1 GLU 223 HG3 -0.75 0.01 0.01 -0.04 2.34 1.57 3h3dX1 HIS 224 H -0.29 0.10 -0.30 -0.55 8.41 7.38 3h3dX1 HIS 224 HA -0.15 0.14 0.85 -0.75 4.63 4.73 3h3dX1 HIS 224 HB2 -0.52 0.02 -0.11 -0.04 3.26 2.61 3h3dX1 HIS 224 HB3 -0.19 -0.06 0.04 -0.04 3.20 2.95 3h3dX1 HIS 224 HD2 -0.10 0.04 0.07 -0.04 6.97 6.93 3h3dX1 HIS 224 HE1 0.00 -0.07 -0.06 -0.04 7.75 7.59 3h3dX1 GLY 225 H -0.09 0.58 0.21 -0.55 8.43 8.57 3h3dX1 GLY 225 HA2 0.01 0.05 0.51 -0.51 4.01 4.08 3h3dX1 GLY 225 HA3 -0.00 -0.06 0.40 -0.51 4.01 3.84 3h3dX1 LYS 226 H 0.03 0.03 0.18 -0.55 8.42 8.10 3h3dX1 LYS 226 HA 0.01 0.19 0.51 -0.75 4.32 4.28 3h3dX1 LYS 226 HB2 0.04 -0.11 0.12 -0.04 1.87 1.87 3h3dX1 LYS 226 HB3 0.02 -0.12 0.09 -0.04 1.79 1.74 3h3dX1 LYS 226 HG2 0.03 0.02 0.09 -0.04 1.46 1.55 3h3dX1 LYS 226 HG3 0.02 0.00 0.06 -0.04 1.46 1.51 3h3dX1 LYS 226 HD2 0.01 0.08 0.02 -0.04 1.69 1.76 3h3dX1 LYS 226 HD3 0.02 0.08 -0.02 -0.04 1.68 1.72 3h3dX1 LYS 226 HE2 0.01 0.10 0.03 -0.04 2.99 3.10 3h3dX1 LYS 226 HE3 0.02 -0.10 0.07 -0.04 2.99 2.93 3h3dX1 GLN 227 H 0.01 0.21 0.19 -0.55 8.47 8.33 3h3dX1 GLN 227 HA 0.01 0.21 0.36 -0.75 4.36 4.19 3h3dX1 GLN 227 HB2 0.01 0.09 0.16 -0.04 2.15 2.38 3h3dX1 GLN 227 HB3 0.01 -0.07 0.11 -0.04 2.02 2.04 3h3dX1 GLN 227 HG2 0.01 0.02 0.02 -0.04 2.40 2.41 3h3dX1 GLN 227 HG3 0.01 -0.04 -0.14 -0.04 2.39 2.18 3h3dX1 GLN 227 HE21 0.02 0.11 0.01 -0.04 6.97 7.06 3h3dX1 GLN 227 HE22 0.01 -0.08 0.00 -0.04 7.69 7.59 3h3dX1 GLU 228 H 0.02 0.05 -0.21 -0.55 8.60 7.91 3h3dX1 GLU 228 HA 0.01 0.10 0.27 -0.75 4.29 3.91 3h3dX1 GLU 228 HB2 -0.01 0.06 0.04 -0.04 2.09 2.15 3h3dX1 GLU 228 HB3 0.01 0.02 0.06 -0.04 1.99 2.04 3h3dX1 GLU 228 HG2 0.02 -0.05 0.03 -0.04 2.34 2.30 3h3dX1 GLU 228 HG3 0.03 0.01 -0.06 -0.04 2.34 2.28 3h3dX1 ASP 229 H 0.05 0.05 -0.28 -0.55 8.40 7.67 3h3dX1 ASP 229 HA 0.19 0.05 0.45 -0.75 4.63 4.57 3h3dX1 ASP 229 HB2 0.07 0.10 0.14 -0.04 2.71 2.97 3h3dX1 ASP 229 HB3 0.11 0.04 -0.03 -0.04 2.70 2.78 3h3dX1 LYS 230 H 0.04 0.66 -0.11 -0.55 8.42 8.46 3h3dX1 LYS 230 HA 0.02 0.01 0.35 -0.75 4.32 3.95 3h3dX1 LYS 230 HB2 0.02 0.03 0.11 -0.04 1.87 1.98 3h3dX1 LYS 230 HB3 0.02 0.02 0.01 -0.04 1.79 1.80 3h3dX1 LYS 230 HG2 -0.04 0.03 0.03 -0.04 1.46 1.44 3h3dX1 LYS 230 HG3 -0.01 0.00 -0.25 -0.04 1.46 1.17 3h3dX1 LYS 230 HD2 -0.00 -0.15 -0.28 -0.04 1.69 1.21 3h3dX1 LYS 230 HD3 0.01 0.03 -0.03 -0.04 1.68 1.65 3h3dX1 LYS 230 HE2 -0.12 0.47 0.07 -0.04 2.99 3.37 3h3dX1 LYS 230 HE3 -0.11 -0.11 -0.21 -0.04 2.99 2.52 3h3dX1 SER 231 H 0.03 0.53 -0.27 -0.55 8.46 8.20 3h3dX1 SER 231 HA 0.02 -0.03 0.38 -0.75 4.49 4.11 3h3dX1 SER 231 HB2 0.00 0.06 0.08 -0.04 3.95 4.06 3h3dX1 SER 231 HB3 0.00 -0.06 0.00 -0.04 3.93 3.83 3h3dX1 ILE 232 H 0.01 0.63 0.05 -0.55 8.25 8.38 3h3dX1 ILE 232 HA -0.04 0.03 0.51 -0.75 4.18 3.93 3h3dX1 ILE 232 HB -0.13 0.08 0.14 -0.04 1.89 1.94 3h3dX1 ILE 232 HG12 -0.20 -0.02 0.01 -0.04 1.49 1.24 3h3dX1 ILE 232 HG13 -0.10 -0.04 0.05 -0.04 1.21 1.08 3h3dX1 ILE 232 HG23 -0.22 -0.01 -0.15 -0.04 0.93 0.52 3h3dX1 ILE 232 HD13 -0.22 0.02 -0.10 -0.04 0.88 0.55 3h3dX1 LEU 233 H 0.11 0.49 -0.27 -0.55 8.37 8.15 3h3dX1 LEU 233 HA 0.09 0.02 0.39 -0.75 4.35 4.10 3h3dX1 LEU 233 HB2 0.06 0.23 0.16 -0.04 1.64 2.05 3h3dX1 LEU 233 HB3 0.04 -0.05 -0.05 -0.04 1.64 1.54 3h3dX1 LEU 233 HG 0.16 0.16 -0.06 -0.04 1.64 1.85 3h3dX1 LEU 233 HD13 -0.01 -0.02 -0.13 -0.04 0.93 0.73 3h3dX1 LEU 233 HD23 0.04 -0.03 -0.08 -0.04 0.89 0.78 3h3dX1 ILE 234 H 0.03 0.51 -0.01 -0.55 8.25 8.23 3h3dX1 ILE 234 HA 0.02 0.02 0.29 -0.75 4.18 3.75 3h3dX1 ILE 234 HB 0.02 0.01 0.17 -0.04 1.89 2.05 3h3dX1 ILE 234 HG12 0.02 -0.06 0.05 -0.04 1.49 1.45 3h3dX1 ILE 234 HG13 0.02 0.09 0.07 -0.04 1.21 1.35 3h3dX1 ILE 234 HG23 0.01 -0.03 -0.07 -0.04 0.93 0.80 3h3dX1 ILE 234 HD13 0.03 -0.00 -0.03 -0.04 0.88 0.83 3h3dX1 ASN 235 H 0.01 0.46 0.01 -0.55 8.53 8.46 3h3dX1 ASN 235 HA -0.00 -0.07 0.43 -0.75 4.76 4.36 3h3dX1 ASN 235 HB2 -0.00 -0.10 0.16 -0.04 2.88 2.89 3h3dX1 ASN 235 HB3 -0.01 0.24 0.20 -0.04 2.79 3.18 3h3dX1 ASN 235 HD21 -0.02 -0.07 -0.04 -0.04 7.03 6.86 3h3dX1 ASN 235 HD22 -0.02 0.09 -0.04 -0.04 7.74 7.73 3h3dX1 SER 236 H 0.01 0.33 -0.87 -0.55 8.46 7.39 3h3dX1 SER 236 HA 0.00 0.04 0.65 -0.75 4.49 4.43 3h3dX1 SER 236 HB2 0.03 0.05 0.13 -0.04 3.95 4.13 3h3dX1 SER 236 HB3 0.03 0.24 0.14 -0.04 3.93 4.29 3h3dX1 VAL 237 H 0.01 0.72 0.01 -0.55 8.24 8.42 3h3dX1 VAL 237 HA -0.00 0.03 0.52 -0.75 4.13 3.92 3h3dX1 VAL 237 HB 0.01 0.22 0.20 -0.04 2.12 2.51 3h3dX1 VAL 237 HG13 0.00 -0.05 -0.13 -0.04 0.97 0.76 3h3dX1 VAL 237 HG23 0.00 -0.01 -0.12 -0.04 0.95 0.78 3h3dX1 ARG 238 H -0.00 0.30 -0.11 -0.55 8.46 8.10 3h3dX1 ARG 238 HA -0.01 -0.09 0.35 -0.75 4.34 3.84 3h3dX1 ARG 238 HB2 -0.01 0.18 0.08 -0.04 1.90 2.11 3h3dX1 ARG 238 HB3 -0.02 -0.03 -0.03 -0.04 1.80 1.68 3h3dX1 ARG 238 HG2 -0.00 0.05 -0.06 -0.04 1.67 1.61 3h3dX1 ARG 238 HG3 -0.01 -0.03 -0.03 -0.04 1.67 1.57 3h3dX1 ARG 238 HD2 -0.01 -0.00 -0.08 -0.04 3.22 3.09 3h3dX1 ARG 238 HD3 -0.00 -0.01 -0.11 -0.04 3.22 3.06 3h3dX1 GLY 239 H -0.02 0.07 0.21 -0.55 8.43 8.15 3h3dX1 GLY 239 HA2 -0.04 0.00 0.36 -0.51 4.01 3.82 3h3dX1 GLY 239 HA3 -0.02 0.22 0.64 -0.51 4.01 4.34 3h3dX1 LYS 240 H -0.01 0.51 -0.08 -0.55 8.42 8.29 3h3dX1 LYS 240 HA -0.00 0.17 0.96 -0.75 4.32 4.70 3h3dX1 LYS 240 HB2 -0.00 0.25 -0.02 -0.04 1.87 2.06 3h3dX1 LYS 240 HB3 0.00 -0.18 0.12 -0.04 1.79 1.69 3h3dX1 LYS 240 HG2 0.00 -0.05 -0.03 -0.04 1.46 1.34 3h3dX1 LYS 240 HG3 -0.00 0.05 -0.41 -0.04 1.46 1.06 3h3dX1 LYS 240 HD2 -0.01 -0.06 -0.02 -0.04 1.69 1.56 3h3dX1 LYS 240 HD3 -0.00 -0.06 -0.03 -0.04 1.68 1.55 3h3dX1 LYS 240 HE2 -0.01 -0.04 -0.07 -0.04 2.99 2.83 3h3dX1 LYS 240 HE3 -0.00 0.21 -0.08 -0.04 2.99 3.07 3h3dX1 VAL 241 H -0.01 0.11 0.05 -0.55 8.24 7.84 3h3dX1 VAL 241 HA 0.01 0.05 0.25 -0.75 4.13 3.68 3h3dX1 VAL 241 HB -0.01 -0.01 0.06 -0.04 2.12 2.12 3h3dX1 VAL 241 HG13 0.01 0.03 -0.19 -0.04 0.97 0.78 3h3dX1 VAL 241 HG23 0.00 0.03 -0.03 -0.04 0.95 0.91 3h3dX1 LEU 242 H 0.01 0.09 -0.32 -0.55 8.37 7.61 3h3dX1 LEU 242 HA 0.04 0.13 0.41 -0.75 4.35 4.17 3h3dX1 LEU 242 HB2 0.04 0.08 0.02 -0.04 1.64 1.74 3h3dX1 LEU 242 HB3 0.04 -0.04 0.03 -0.04 1.64 1.62 3h3dX1 LEU 242 HG 0.06 0.00 -0.31 -0.04 1.64 1.34 3h3dX1 LEU 242 HD13 0.06 0.01 -0.01 -0.04 0.93 0.95 3h3dX1 LEU 242 HD23 0.10 -0.00 -0.06 -0.04 0.89 0.89 3h3dX1 VAL 243 H 0.03 0.13 -0.09 -0.55 8.24 7.76 3h3dX1 VAL 243 HA 0.05 0.03 0.38 -0.75 4.13 3.84 3h3dX1 VAL 243 HB 0.03 0.07 0.10 -0.04 2.12 2.28 3h3dX1 VAL 243 HG13 0.04 -0.01 -0.02 -0.04 0.97 0.94 3h3dX1 VAL 243 HG23 0.03 -0.00 0.07 -0.04 0.95 1.01 3h3dX1 LEU 244 H 0.02 0.67 -0.07 -0.55 8.37 8.45 3h3dX1 LEU 244 HA 0.03 -0.01 0.25 -0.75 4.35 3.87 3h3dX1 LEU 244 HB2 0.01 0.06 -0.10 -0.04 1.64 1.57 3h3dX1 LEU 244 HB3 0.00 -0.05 -0.13 -0.04 1.64 1.43 3h3dX1 LEU 244 HG 0.00 0.05 -0.01 -0.04 1.64 1.64 3h3dX1 LEU 244 HD13 -0.01 0.02 -0.09 -0.04 0.93 0.81 3h3dX1 LEU 244 HD23 -0.04 -0.02 -0.07 -0.04 0.89 0.72 3h3dX1 SER 245 H 0.04 0.55 -0.40 -0.55 8.46 8.10 3h3dX1 SER 245 HA 0.06 -0.03 0.38 -0.75 4.49 4.15 3h3dX1 SER 245 HB2 0.05 0.19 0.19 -0.04 3.95 4.34 3h3dX1 SER 245 HB3 0.07 -0.12 0.12 -0.04 3.93 3.96 3h3dX1 GLN 246 H 0.08 0.45 -0.38 -0.55 8.47 8.07 3h3dX1 GLN 246 HA 0.15 -0.04 0.68 -0.75 4.36 4.40 3h3dX1 GLN 246 HB2 0.08 0.12 0.03 -0.04 2.15 2.34 3h3dX1 GLN 246 HB3 0.08 -0.09 0.15 -0.04 2.02 2.11 3h3dX1 GLN 246 HG2 0.06 -0.07 -0.05 -0.04 2.40 2.30 3h3dX1 GLN 246 HG3 0.06 0.25 0.00 -0.04 2.39 2.66 3h3dX1 GLN 246 HE21 0.04 -0.02 -0.00 -0.04 6.97 6.94 3h3dX1 GLN 246 HE22 0.04 -0.04 0.02 -0.04 7.69 7.67 3h3dX1 HIS 247 H 0.11 0.44 -0.33 -0.55 8.41 8.08 3h3dX1 HIS 247 HA -0.08 0.17 1.03 -0.75 4.63 5.00 3h3dX1 HIS 247 HB2 -0.02 0.13 0.09 -0.04 3.26 3.43 3h3dX1 HIS 247 HB3 -0.05 -0.05 0.18 -0.04 3.20 3.24 3h3dX1 HIS 247 HD2 -0.01 0.06 0.05 -0.04 6.97 7.03 3h3dX1 HIS 247 HE1 0.19 0.31 0.11 -0.04 7.75 8.32 3h3dX1 LYS 248 H -0.76 0.20 0.12 -0.55 8.42 7.43 3h3dX1 LYS 248 HA -2.10 0.08 0.35 -0.75 4.32 1.90 3h3dX1 LYS 248 HB2 -0.70 0.02 0.14 -0.04 1.87 1.30 3h3dX1 LYS 248 HB3 -1.11 -0.03 0.07 -0.04 1.79 0.68 3h3dX1 LYS 248 HG2 -1.20 0.04 -0.16 -0.04 1.46 0.10 3h3dX1 LYS 248 HG3 -0.71 0.01 0.05 -0.04 1.46 0.77 3h3dX1 LYS 248 HD2 -0.28 -0.00 0.02 -0.04 1.69 1.38 3h3dX1 LYS 248 HD3 -0.83 -0.01 -0.02 -0.04 1.68 0.78 3h3dX1 LYS 248 HE2 -0.35 0.01 -0.03 -0.04 2.99 2.58 3h3dX1 LYS 248 HE3 -0.13 0.01 -0.00 -0.04 2.99 2.83 3h3dX1 PHE 249 H 0.06 -0.02 -0.25 -0.55 8.34 7.58 3h3dX1 PHE 249 HA -0.15 0.19 0.87 -0.75 4.62 4.78 3h3dX1 PHE 249 HB2 0.07 -0.03 -0.12 -0.04 3.15 3.03 3h3dX1 PHE 249 HB3 -0.11 0.12 -0.15 -0.04 3.06 2.87 3h3dX1 PHE 249 HD2 -0.03 0.10 -0.10 -0.04 7.28 7.22 3h3dX1 PHE 249 HE2 -0.06 0.02 -0.01 -0.04 7.38 7.28 3h3dX1 PHE 249 HZ -0.10 0.00 -0.01 -0.04 7.32 7.17 3h3dX1 ALA 250 H 0.35 -0.05 -0.06 -0.55 8.40 8.10 3h3dX1 ALA 250 HA -0.01 0.12 0.34 -0.75 4.34 4.03 3h3dX1 ALA 250 HB3 -0.09 0.00 -0.03 -0.04 1.41 1.26 3h3dX1 SER 251 H -0.00 0.45 -0.26 -0.55 8.46 8.10 3h3dX1 SER 251 HA 0.03 -0.05 0.32 -0.75 4.49 4.05 3h3dX1 SER 251 HB2 0.08 -0.01 -0.09 -0.04 3.95 3.89 3h3dX1 SER 251 HB3 0.06 0.15 -0.03 -0.04 3.93 4.06 3h3dX1 ASN 252 H -0.04 0.28 -0.41 -0.55 8.53 7.81 3h3dX1 ASN 252 HA -0.02 0.03 0.42 -0.75 4.76 4.44 3h3dX1 ASN 252 HB2 -0.06 0.46 0.14 -0.04 2.88 3.38 3h3dX1 ASN 252 HB3 -0.12 -0.07 -0.10 -0.04 2.79 2.46 3h3dX1 ASN 252 HD21 0.08 -0.02 0.06 -0.04 7.03 7.11 3h3dX1 ASN 252 HD22 -0.08 -0.02 0.06 -0.04 7.74 7.66 3h3dX1 VAL 253 H -0.03 0.38 -0.28 -0.55 8.24 7.76 3h3dX1 VAL 253 HA -0.02 0.06 0.56 -0.75 4.13 3.98 3h3dX1 VAL 253 HB -0.03 0.12 0.12 -0.04 2.12 2.29 3h3dX1 VAL 253 HG13 -0.01 -0.02 -0.14 -0.04 0.97 0.75 3h3dX1 VAL 253 HG23 -0.06 -0.01 -0.00 -0.04 0.95 0.83 3h3dX1 VAL 254 H 0.01 0.51 -0.04 -0.55 8.24 8.16 3h3dX1 VAL 254 HA 0.01 -0.00 0.45 -0.75 4.13 3.84 3h3dX1 VAL 254 HB 0.03 0.09 0.07 -0.04 2.12 2.27 3h3dX1 VAL 254 HG13 0.02 -0.00 -0.07 -0.04 0.97 0.88 3h3dX1 VAL 254 HG23 0.01 0.05 -0.18 -0.04 0.95 0.80 3h3dX1 GLU 255 H 0.03 0.65 -0.16 -0.55 8.60 8.57 3h3dX1 GLU 255 HA 0.03 0.00 0.29 -0.75 4.29 3.86 3h3dX1 GLU 255 HB2 0.03 0.15 0.05 -0.04 2.09 2.28 3h3dX1 GLU 255 HB3 0.03 -0.04 -0.06 -0.04 1.99 1.88 3h3dX1 GLU 255 HG2 0.07 -0.04 -0.13 -0.04 2.34 2.20 3h3dX1 GLU 255 HG3 0.05 0.23 0.03 -0.04 2.34 2.61 3h3dX1 LYS 256 H 0.03 0.27 -0.42 -0.55 8.42 7.74 3h3dX1 LYS 256 HA 0.11 0.05 0.48 -0.75 4.32 4.20 3h3dX1 LYS 256 HB2 0.03 0.05 0.11 -0.04 1.87 2.01 3h3dX1 LYS 256 HB3 0.08 -0.02 -0.07 -0.04 1.79 1.74 3h3dX1 LYS 256 HG2 0.04 0.06 0.03 -0.04 1.46 1.55 3h3dX1 LYS 256 HG3 0.02 -0.06 0.01 -0.04 1.46 1.39 3h3dX1 LYS 256 HD2 0.05 0.02 -0.05 -0.04 1.69 1.68 3h3dX1 LYS 256 HD3 0.19 -0.01 -0.01 -0.04 1.68 1.80 3h3dX1 LYS 256 HE2 0.07 -0.01 -0.05 -0.04 2.99 2.96 3h3dX1 LYS 256 HE3 0.05 -0.01 -0.04 -0.04 2.99 2.95 3h3dX1 CYS 257 H 0.03 0.63 -0.06 -0.55 8.50 8.56 3h3dX1 CYS 257 HA 0.05 -0.01 0.50 -0.75 4.58 4.36 3h3dX1 CYS 257 HB2 0.02 0.22 0.21 -0.04 2.97 3.38 3h3dX1 CYS 257 HB3 0.02 -0.11 -0.05 -0.04 2.97 2.79 3h3dX1 VAL 258 H 0.02 0.53 -0.28 -0.55 8.24 7.96 3h3dX1 VAL 258 HA 0.00 -0.02 0.37 -0.75 4.13 3.72 3h3dX1 VAL 258 HB 0.00 -0.08 -0.01 -0.04 2.12 1.99 3h3dX1 VAL 258 HG13 0.01 0.03 -0.08 -0.04 0.97 0.89 3h3dX1 VAL 258 HG23 -0.00 0.02 -0.32 -0.04 0.95 0.60 3h3dX1 THR 259 H -0.02 0.46 -0.05 -0.55 8.28 8.12 3h3dX1 THR 259 HA -0.12 0.03 0.46 -0.75 4.39 4.01 3h3dX1 THR 259 HB -0.17 0.07 0.15 -0.04 4.32 4.33 3h3dX1 THR 259 HG23 -0.46 -0.02 -0.08 -0.04 1.22 0.62 3h3dX1 HIS 260 H 0.04 0.47 -0.25 -0.55 8.41 8.12 3h3dX1 HIS 260 HA -0.02 0.16 0.63 -0.75 4.63 4.66 3h3dX1 HIS 260 HB2 -0.03 0.02 -0.04 -0.04 3.26 3.18 3h3dX1 HIS 260 HB3 -0.03 -0.01 0.12 -0.04 3.20 3.24 3h3dX1 HIS 260 HD2 -0.04 0.02 -0.03 -0.04 6.97 6.88 3h3dX1 HIS 260 HE1 -0.06 -0.02 0.01 -0.04 7.75 7.63 3h3dX1 ALA 261 H 0.03 0.30 -0.27 -0.55 8.40 7.92 3h3dX1 ALA 261 HA 0.03 -0.07 0.52 -0.75 4.34 4.08 3h3dX1 ALA 261 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 3h3dX1 THR 262 H 0.01 -0.01 0.15 -0.55 8.28 7.88 3h3dX1 THR 262 HA 0.01 0.22 0.64 -0.75 4.39 4.51 3h3dX1 THR 262 HB 0.01 0.12 0.11 -0.04 4.32 4.52 3h3dX1 THR 262 HG23 0.00 -0.04 0.02 -0.04 1.22 1.16 3h3dX1 ARG 263 H 0.00 0.23 0.13 -0.55 8.46 8.27 3h3dX1 ARG 263 HA -0.00 0.17 0.48 -0.75 4.34 4.23 3h3dX1 GLY 264 H 0.00 0.09 -0.14 -0.55 8.43 7.84 3h3dX1 GLY 264 HA2 -0.00 0.07 0.28 -0.51 4.01 3.86 3h3dX1 GLY 264 HA3 -0.00 0.03 0.25 -0.51 4.01 3.79 3h3dX1 GLU 265 H 0.00 0.01 -0.33 -0.55 8.60 7.74 3h3dX1 GLU 265 HA -0.00 0.09 0.62 -0.75 4.29 4.24 3h3dX1 GLU 265 HB2 0.01 -0.19 0.18 -0.04 2.09 2.05 3h3dX1 GLU 265 HB3 0.00 0.05 0.01 -0.04 1.99 2.02 3h3dX1 GLU 265 HG2 0.00 0.05 0.01 -0.04 2.34 2.36 3h3dX1 GLU 265 HG3 0.00 -0.07 -0.03 -0.04 2.34 2.20 3h3dX1 ARG 266 H -0.00 1.01 0.02 -0.55 8.46 8.94 3h3dX1 ARG 266 HA -0.00 0.02 0.50 -0.75 4.34 4.11 3h3dX1 ARG 266 HB2 -0.00 0.04 0.09 -0.04 1.90 1.99 3h3dX1 ARG 266 HB3 -0.01 -0.02 -0.05 -0.04 1.80 1.68 3h3dX1 ARG 266 HG2 -0.01 0.03 0.08 -0.04 1.67 1.73 3h3dX1 ARG 266 HG3 -0.00 -0.12 -0.22 -0.04 1.67 1.29 3h3dX1 ARG 266 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.13 3h3dX1 ARG 266 HD3 -0.03 0.31 -0.01 -0.04 3.22 3.44 3h3dX1 THR 267 H -0.00 0.53 -0.14 -0.55 8.28 8.11 3h3dX1 THR 267 HA -0.00 0.01 0.48 -0.75 4.39 4.13 3h3dX1 THR 267 HB -0.00 0.13 0.03 -0.04 4.32 4.44 3h3dX1 THR 267 HG23 -0.01 -0.02 -0.05 -0.04 1.22 1.11 3h3dX1 GLY 268 H -0.01 0.31 -0.33 -0.55 8.43 7.86 3h3dX1 GLY 268 HA2 -0.01 0.07 0.51 -0.51 4.01 4.06 3h3dX1 GLY 268 HA3 -0.01 0.05 0.28 -0.51 4.01 3.81 3h3dX1 LEU 269 H -0.01 0.43 -0.13 -0.55 8.37 8.12 3h3dX1 LEU 269 HA -0.01 -0.00 0.49 -0.75 4.35 4.07 3h3dX1 LEU 269 HB2 -0.00 0.12 0.16 -0.04 1.64 1.87 3h3dX1 LEU 269 HB3 0.00 0.00 -0.07 -0.04 1.64 1.53 3h3dX1 LEU 269 HG -0.00 -0.06 -0.05 -0.04 1.64 1.48 3h3dX1 LEU 269 HD13 0.01 0.03 -0.22 -0.04 0.93 0.70 3h3dX1 LEU 269 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.75 3h3dX1 ILE 270 H -0.00 0.67 0.02 -0.55 8.25 8.39 3h3dX1 ILE 270 HA -0.00 0.04 0.39 -0.75 4.18 3.86 3h3dX1 ILE 270 HB -0.00 0.05 0.09 -0.04 1.89 1.99 3h3dX1 ILE 270 HG12 -0.00 -0.04 -0.18 -0.04 1.49 1.23 3h3dX1 ILE 270 HG13 0.00 0.01 -0.00 -0.04 1.21 1.18 3h3dX1 ILE 270 HG23 -0.00 0.06 0.03 -0.04 0.93 0.98 3h3dX1 ILE 270 HD13 -0.00 0.01 -0.12 -0.04 0.88 0.73 3h3dX1 ASP 271 H -0.01 0.45 -0.32 -0.55 8.40 7.97 3h3dX1 ASP 271 HA -0.01 -0.03 0.33 -0.75 4.63 4.16 3h3dX1 ASP 271 HB2 -0.01 0.34 0.22 -0.04 2.71 3.22 3h3dX1 ASP 271 HB3 -0.02 0.00 0.04 -0.04 2.70 2.68 3h3dX1 GLU 272 H -0.02 0.41 -0.43 -0.55 8.60 8.00 3h3dX1 GLU 272 HA -0.07 -0.02 0.52 -0.75 4.29 3.96 3h3dX1 GLU 272 HB2 -0.04 0.09 0.18 -0.04 2.09 2.28 3h3dX1 GLU 272 HB3 -0.03 0.19 0.12 -0.04 1.99 2.23 3h3dX1 GLU 272 HG2 -0.06 -0.02 -0.10 -0.04 2.34 2.12 3h3dX1 GLU 272 HG3 -0.10 0.01 0.07 -0.04 2.34 2.28 3h3dX1 VAL 273 H -0.02 0.31 -0.25 -0.55 8.24 7.74 3h3dX1 VAL 273 HA -0.00 0.07 0.74 -0.75 4.13 4.18 3h3dX1 VAL 273 HB 0.00 0.16 0.20 -0.04 2.12 2.44 3h3dX1 VAL 273 HG13 0.02 -0.01 -0.06 -0.04 0.97 0.87 3h3dX1 VAL 273 HG23 0.01 -0.02 -0.05 -0.04 0.95 0.84 3h3dX1 CYS 274 H -0.00 0.28 -0.00 -0.55 8.50 8.23 3h3dX1 CYS 274 HA 0.01 0.06 0.12 -0.75 4.58 4.03 3h3dX1 CYS 274 HB2 0.00 -0.04 -0.03 -0.04 2.97 2.87 3h3dX1 CYS 274 HB3 -0.00 -0.03 0.04 -0.04 2.97 2.94 3h3dX1 THR 275 H -0.01 0.16 -1.23 -0.55 8.28 6.65 3h3dX1 THR 275 HA 0.06 0.02 0.88 -0.75 4.39 4.60 3h3dX1 THR 275 HB -0.16 0.10 0.06 -0.04 4.32 4.27 3h3dX1 THR 275 HG23 -0.01 -0.05 0.04 -0.04 1.22 1.16 3h3dX1 PHE 276 H 0.26 0.04 0.11 -0.55 8.34 8.20 3h3dX1 PHE 276 HA -0.00 -0.06 0.41 -0.75 4.62 4.22 3h3dX1 PHE 276 HB2 0.00 0.46 -0.09 -0.04 3.15 3.48 3h3dX1 PHE 276 HB3 0.00 -0.24 0.05 -0.04 3.06 2.83 3h3dX1 PHE 276 HD2 0.00 -0.02 0.02 -0.04 7.28 7.24 3h3dX1 PHE 276 HE2 0.00 0.01 0.01 -0.04 7.38 7.36 3h3dX1 PHE 276 HZ 0.00 0.01 0.01 -0.04 7.32 7.30 3h3dX1 ASN 277 H -0.09 0.02 0.21 -0.55 8.53 8.13 3h3dX1 ASN 277 HA 0.03 0.35 1.13 -0.75 4.76 5.52 3h3dX1 ASN 277 HB2 -0.03 0.04 -0.02 -0.04 2.88 2.83 3h3dX1 ASN 277 HB3 -0.00 0.15 -0.03 -0.04 2.79 2.87 3h3dX1 ASN 277 HD21 -0.04 0.01 0.02 -0.04 7.03 6.98 3h3dX1 ASN 277 HD22 -0.00 0.10 -0.05 -0.04 7.74 7.76 3h3dX1 ASP 278 H -0.10 0.08 0.17 -0.55 8.40 8.00 3h3dX1 ASP 278 HA -0.06 0.14 0.61 -0.75 4.63 4.56 3h3dX1 ASP 278 HB2 -0.08 -0.03 0.08 -0.04 2.71 2.64 3h3dX1 ASP 278 HB3 -0.03 0.04 0.03 -0.04 2.70 2.69 3h3dX1 ASN 279 H 0.05 -0.05 -0.38 -0.55 8.53 7.60 3h3dX1 ASN 279 HA 0.07 0.09 0.55 -0.75 4.76 4.72 3h3dX1 ASN 279 HB2 0.18 0.18 -0.09 -0.04 2.88 3.11 3h3dX1 ASN 279 HB3 0.11 0.02 -0.02 -0.04 2.79 2.85 3h3dX1 ASN 279 HD21 0.08 0.02 -0.11 -0.04 7.03 6.97 3h3dX1 ASN 279 HD22 0.08 0.07 -0.25 -0.04 7.74 7.59 3h3dX1 ALA 280 H 0.07 0.01 -0.25 -0.55 8.40 7.68 3h3dX1 ALA 280 HA 0.05 0.06 0.39 -0.75 4.34 4.09 3h3dX1 ALA 280 HB3 0.04 0.09 0.15 -0.04 1.41 1.65 3h3dX1 LEU 281 H 0.04 0.12 -0.27 -0.55 8.37 7.71 3h3dX1 LEU 281 HA 0.04 0.23 0.30 -0.75 4.35 4.17 3h3dX1 LEU 281 HB2 0.02 0.06 0.10 -0.04 1.64 1.78 3h3dX1 LEU 281 HB3 0.09 -0.40 0.19 -0.04 1.64 1.47 3h3dX1 LEU 281 HG 0.03 0.22 -0.06 -0.04 1.64 1.79 3h3dX1 LEU 281 HD13 0.02 0.02 -0.03 -0.04 0.93 0.90 3h3dX1 LEU 281 HD23 0.04 -0.02 0.06 -0.04 0.89 0.93 3h3dX1 HIS 282 H 0.23 0.13 0.03 -0.55 8.41 8.25 3h3dX1 HIS 282 HA -0.01 0.01 0.31 -0.75 4.63 4.18 3h3dX1 HIS 282 HB2 -0.00 0.08 0.05 -0.04 3.26 3.35 3h3dX1 HIS 282 HB3 -0.00 -0.00 0.20 -0.04 3.20 3.35 3h3dX1 HIS 282 HD2 -0.01 -0.01 0.04 -0.04 6.97 6.95 3h3dX1 HIS 282 HE1 -0.01 0.01 0.03 -0.04 7.75 7.74 3h3dX1 VAL 283 H 0.13 0.18 0.08 -0.55 8.24 8.07 3h3dX1 VAL 283 HA 0.03 -0.11 0.15 -0.75 4.13 3.45 3h3dX1 VAL 283 HB 0.06 0.06 0.21 -0.04 2.12 2.41 3h3dX1 VAL 283 HG13 0.05 -0.02 -0.02 -0.04 0.97 0.93 3h3dX1 VAL 283 HG23 0.08 0.05 0.11 -0.04 0.95 1.15 3h3dX1 MET 284 H 0.05 0.63 0.15 -0.55 8.47 8.76 3h3dX1 MET 284 HA 0.03 -0.15 0.22 -0.75 4.52 3.86 3h3dX1 MET 284 HB2 0.03 0.38 0.24 -0.04 2.15 2.77 3h3dX1 MET 284 HB3 0.02 -0.08 -0.00 -0.04 2.03 1.92 3h3dX1 MET 284 HG2 0.05 0.01 0.04 -0.04 2.63 2.68 3h3dX1 MET 284 HG3 0.03 -0.00 -0.02 -0.04 2.56 2.53 3h3dX1 MET 284 HE3 0.03 0.03 -0.04 -0.04 2.10 2.07 3h3dX1 MET 285 H 0.02 0.45 -0.36 -0.55 8.47 8.02 3h3dX1 MET 285 HA -0.03 0.04 0.45 -0.75 4.52 4.22 3h3dX1 MET 285 HB2 0.00 -0.01 -0.10 -0.04 2.15 2.00 3h3dX1 MET 285 HB3 -0.02 -0.18 -0.09 -0.04 2.03 1.70 3h3dX1 MET 285 HG2 0.01 0.33 -0.06 -0.04 2.63 2.87 3h3dX1 MET 285 HG3 0.00 0.10 -0.26 -0.04 2.56 2.37 3h3dX1 MET 285 HE3 -0.03 -0.04 -0.11 -0.04 2.10 1.88 3h3dX1 LYS 286 H -0.02 1.09 0.02 -0.55 8.42 8.96 3h3dX1 LYS 286 HA -0.08 -0.01 0.45 -0.75 4.32 3.92 3h3dX1 LYS 286 HB2 -0.08 0.11 -0.17 -0.04 1.87 1.70 3h3dX1 LYS 286 HB3 -0.11 -0.10 -0.10 -0.04 1.79 1.43 3h3dX1 LYS 286 HG2 -0.14 -0.01 0.01 -0.04 1.46 1.28 3h3dX1 LYS 286 HG3 -0.12 -0.01 0.02 -0.04 1.46 1.31 3h3dX1 LYS 286 HD2 -0.70 -0.09 0.01 -0.04 1.69 0.88 3h3dX1 LYS 286 HD3 -0.31 -0.01 -0.02 -0.04 1.68 1.30 3h3dX1 LYS 286 HE2 -0.22 0.02 0.00 -0.04 2.99 2.75 3h3dX1 LYS 286 HE3 -0.46 -0.02 0.03 -0.04 2.99 2.49 3h3dX1 ASP 287 H -0.03 0.71 -0.11 -0.55 8.40 8.43 3h3dX1 ASP 287 HA -0.07 -0.04 0.22 -0.75 4.63 3.98 3h3dX1 ASP 287 HB2 0.01 0.14 0.09 -0.04 2.71 2.91 3h3dX1 ASP 287 HB3 0.02 -0.08 0.08 -0.04 2.70 2.68 3h3dX1 GLN 288 H -0.19 0.11 0.17 -0.55 8.47 8.01 3h3dX1 GLN 288 HA -0.12 0.21 0.51 -0.75 4.36 4.20 3h3dX1 GLN 288 HB2 -0.31 0.02 0.05 -0.04 2.15 1.87 3h3dX1 GLN 288 HB3 -0.20 0.04 0.14 -0.04 2.02 1.95 3h3dX1 GLN 288 HG2 -0.35 -0.04 0.14 -0.04 2.40 2.12 3h3dX1 GLN 288 HG3 -1.13 -0.03 -0.05 -0.04 2.39 1.14 3h3dX1 GLN 288 HE21 -0.17 -0.00 0.01 -0.04 6.97 6.77 3h3dX1 GLN 288 HE22 -0.25 -0.01 0.03 -0.04 7.69 7.41 3h3dX1 TYR 289 H -0.09 -0.06 -0.29 -0.55 8.29 7.30 3h3dX1 TYR 289 HA 0.15 0.15 0.72 -0.75 4.56 4.84 3h3dX1 TYR 289 HB2 0.01 -0.02 0.05 -0.04 3.06 3.05 3h3dX1 TYR 289 HB3 0.01 0.08 -0.08 -0.04 2.98 2.95 3h3dX1 TYR 289 HD2 -0.05 0.09 -0.10 -0.04 7.15 7.05 3h3dX1 TYR 289 HE2 -0.12 0.01 -0.01 -0.04 6.85 6.69 3h3dX1 ALA 290 H 0.12 -0.07 -0.02 -0.55 8.40 7.88 3h3dX1 ALA 290 HA 0.11 0.06 0.28 -0.75 4.34 4.03 3h3dX1 ALA 290 HB3 0.06 0.00 -0.11 -0.04 1.41 1.32 3h3dX1 ASN 291 H -0.00 0.26 -0.32 -0.55 8.53 7.92 3h3dX1 ASN 291 HA -0.04 0.11 0.57 -0.75 4.76 4.65 3h3dX1 ASN 291 HB2 -0.13 -0.07 0.13 -0.04 2.88 2.78 3h3dX1 ASN 291 HB3 -0.10 0.25 -0.02 -0.04 2.79 2.88 3h3dX1 ASN 291 HD21 -0.46 -0.08 -0.04 -0.04 7.03 6.42 3h3dX1 ASN 291 HD22 -0.16 0.48 0.08 -0.04 7.74 8.10 3h3dX1 TYR 292 H 0.13 0.35 -0.28 -0.55 8.29 7.95 3h3dX1 TYR 292 HA 0.02 0.05 0.64 -0.75 4.56 4.51 3h3dX1 TYR 292 HB2 0.05 0.14 0.07 -0.04 3.06 3.28 3h3dX1 TYR 292 HB3 0.03 -0.06 0.08 -0.04 2.98 2.99 3h3dX1 TYR 292 HD2 0.03 0.03 0.04 -0.04 7.15 7.22 3h3dX1 TYR 292 HE2 -0.01 0.13 0.08 -0.04 6.85 7.01 3h3dX1 VAL 293 H 0.12 0.28 -0.44 -0.55 8.24 7.66 3h3dX1 VAL 293 HA 0.08 0.02 0.42 -0.75 4.13 3.89 3h3dX1 VAL 293 HB 0.06 0.25 0.14 -0.04 2.12 2.53 3h3dX1 VAL 293 HG13 0.04 -0.02 -0.20 -0.04 0.97 0.74 3h3dX1 VAL 293 HG23 0.08 -0.01 0.01 -0.04 0.95 0.99 3h3dX1 VAL 294 H 0.03 0.46 -0.04 -0.55 8.24 8.13 3h3dX1 VAL 294 HA 0.01 0.02 0.54 -0.75 4.13 3.95 3h3dX1 VAL 294 HB -0.01 0.08 0.05 -0.04 2.12 2.19 3h3dX1 VAL 294 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.86 3h3dX1 VAL 294 HG23 0.01 0.07 -0.00 -0.04 0.95 0.99 3h3dX1 GLN 295 H 0.01 0.46 -0.24 -0.55 8.47 8.14 3h3dX1 GLN 295 HA 0.00 -0.01 0.27 -0.75 4.36 3.87 3h3dX1 GLN 295 HB2 0.04 0.08 0.18 -0.04 2.15 2.42 3h3dX1 GLN 295 HB3 0.05 -0.03 -0.05 -0.04 2.02 1.95 3h3dX1 GLN 295 HG2 -0.01 -0.05 0.01 -0.04 2.40 2.30 3h3dX1 GLN 295 HG3 -0.06 0.04 0.01 -0.04 2.39 2.35 3h3dX1 GLN 295 HE21 -0.25 -0.03 -0.06 -0.04 6.97 6.59 3h3dX1 GLN 295 HE22 -0.19 0.05 -0.07 -0.04 7.69 7.44 3h3dX1 LYS 296 H 0.06 0.60 -0.10 -0.55 8.42 8.42 3h3dX1 LYS 296 HA 0.02 0.01 0.55 -0.75 4.32 4.15 3h3dX1 LYS 296 HB2 0.05 0.11 0.16 -0.04 1.87 2.15 3h3dX1 LYS 296 HB3 0.02 0.00 -0.07 -0.04 1.79 1.70 3h3dX1 LYS 296 HG2 0.04 -0.03 0.03 -0.04 1.46 1.47 3h3dX1 LYS 296 HG3 0.02 0.05 0.03 -0.04 1.46 1.52 3h3dX1 LYS 296 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 3h3dX1 LYS 296 HD3 0.01 -0.05 0.10 -0.04 1.68 1.70 3h3dX1 LYS 296 HE2 -0.03 0.02 0.00 -0.04 2.99 2.93 3h3dX1 LYS 296 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.94 3h3dX1 MET 297 H 0.02 0.53 -0.24 -0.55 8.47 8.23 3h3dX1 MET 297 HA 0.00 0.02 0.47 -0.75 4.52 4.25 3h3dX1 MET 297 HB2 0.01 0.13 0.15 -0.04 2.15 2.40 3h3dX1 MET 297 HB3 0.00 -0.10 0.02 -0.04 2.03 1.92 3h3dX1 MET 297 HG2 0.01 -0.09 -0.02 -0.04 2.63 2.48 3h3dX1 MET 297 HG3 0.01 0.11 -0.01 -0.04 2.56 2.63 3h3dX1 MET 297 HE3 0.01 -0.03 -0.22 -0.04 2.10 1.81 3h3dX1 ILE 298 H 0.01 0.41 -0.43 -0.55 8.25 7.69 3h3dX1 ILE 298 HA 0.00 -0.03 0.57 -0.75 4.18 3.96 3h3dX1 ILE 298 HB 0.00 0.20 0.16 -0.04 1.89 2.21 3h3dX1 ILE 298 HG12 -0.00 -0.08 -0.05 -0.04 1.49 1.32 3h3dX1 ILE 298 HG13 0.00 0.01 -0.13 -0.04 1.21 1.05 3h3dX1 ILE 298 HG23 0.00 -0.03 -0.12 -0.04 0.93 0.74 3h3dX1 ILE 298 HD13 -0.01 -0.02 -0.19 -0.04 0.88 0.62 3h3dX1 ASP 299 H 0.01 0.38 -0.06 -0.55 8.40 8.18 3h3dX1 ASP 299 HA 0.00 0.01 0.47 -0.75 4.63 4.35 3h3dX1 ASP 299 HB2 0.00 0.13 0.17 -0.04 2.71 2.97 3h3dX1 ASP 299 HB3 -0.00 -0.05 0.11 -0.04 2.70 2.71 3h3dX1 VAL 300 H -0.00 0.16 -0.59 -0.55 8.24 7.25 3h3dX1 VAL 300 HA -0.01 0.26 1.10 -0.75 4.13 4.72 3h3dX1 VAL 300 HB -0.02 -0.06 0.14 -0.04 2.12 2.14 3h3dX1 VAL 300 HG13 -0.04 0.00 -0.17 -0.04 0.97 0.73 3h3dX1 VAL 300 HG23 -0.01 0.09 -0.11 -0.04 0.95 0.87 3h3dX1 SER 301 H -0.00 0.22 -0.09 -0.55 8.46 8.03 3h3dX1 SER 301 HA -0.00 0.18 0.83 -0.75 4.49 4.74 3h3dX1 SER 301 HB2 -0.00 -0.34 0.13 -0.04 3.95 3.70 3h3dX1 SER 301 HB3 -0.00 -0.01 0.04 -0.04 3.93 3.91 3h3dX1 GLU 302 H -0.00 -0.11 0.17 -0.55 8.60 8.11 3h3dX1 GLU 302 HA -0.00 0.07 0.14 -0.75 4.29 3.74 3h3dX1 GLU 302 HB2 -0.00 0.29 0.31 -0.04 2.09 2.65 3h3dX1 GLU 302 HB3 -0.00 -0.02 0.13 -0.04 1.99 2.05 3h3dX1 GLU 302 HG2 -0.00 -0.03 -0.27 -0.04 2.34 1.99 3h3dX1 GLU 302 HG3 -0.00 0.03 0.03 -0.04 2.34 2.36 3h3dX1 PRO 303 HA 0.00 0.22 0.93 -0.51 4.44 5.09 3h3dX1 PRO 303 HB2 -0.00 0.05 -0.03 -0.04 2.28 2.26 3h3dX1 PRO 303 HB3 0.00 0.07 0.15 -0.04 2.02 2.20 3h3dX1 PRO 303 HG2 -0.00 0.06 0.07 -0.04 2.03 2.12 3h3dX1 PRO 303 HG3 -0.00 0.08 0.08 -0.04 2.03 2.15 3h3dX1 PRO 303 HD2 -0.00 0.04 0.23 -0.04 3.68 3.91 3h3dX1 PRO 303 HD3 -0.00 0.18 0.14 -0.04 3.65 3.93 3h3dX1 THR 304 H -0.00 0.01 -0.01 -0.55 8.28 7.72 3h3dX1 THR 304 HA -0.00 0.17 0.54 -0.75 4.39 4.34 3h3dX1 THR 304 HB -0.00 -0.15 0.15 -0.04 4.32 4.28 3h3dX1 THR 304 HG23 -0.00 0.04 -0.09 -0.04 1.22 1.14 3h3dX1 GLN 305 H -0.00 -0.09 -0.14 -0.55 8.47 7.69 3h3dX1 GLN 305 HA 0.00 0.14 0.38 -0.75 4.36 4.13 3h3dX1 GLN 305 HB2 -0.00 -0.07 -0.04 -0.04 2.15 2.00 3h3dX1 GLN 305 HB3 -0.00 0.11 -0.00 -0.04 2.02 2.09 3h3dX1 GLN 305 HG2 0.00 -0.06 -0.16 -0.04 2.40 2.14 3h3dX1 GLN 305 HG3 0.00 0.07 0.04 -0.04 2.39 2.46 3h3dX1 GLN 305 HE21 0.00 0.01 -0.03 -0.04 6.97 6.91 3h3dX1 GLN 305 HE22 -0.00 -0.06 -0.05 -0.04 7.69 7.54 3h3dX1 LEU 306 H 0.00 0.23 -0.34 -0.55 8.37 7.71 3h3dX1 LEU 306 HA 0.00 0.05 0.39 -0.75 4.35 4.04 3h3dX1 LEU 306 HB2 0.00 0.03 0.10 -0.04 1.64 1.73 3h3dX1 LEU 306 HB3 0.00 0.18 0.05 -0.04 1.64 1.83 3h3dX1 LEU 306 HG 0.00 -0.02 0.01 -0.04 1.64 1.58 3h3dX1 LEU 306 HD13 0.00 0.01 -0.19 -0.04 0.93 0.71 3h3dX1 LEU 306 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.83 3h3dX1 LYS 307 H 0.00 0.26 -0.29 -0.55 8.42 7.84 3h3dX1 LYS 307 HA 0.00 0.02 0.35 -0.75 4.32 3.94 3h3dX1 LYS 307 HB2 0.00 0.17 0.05 -0.04 1.87 2.05 3h3dX1 LYS 307 HB3 0.00 -0.01 0.05 -0.04 1.79 1.80 3h3dX1 LYS 307 HG2 0.00 0.02 0.09 -0.04 1.46 1.53 3h3dX1 LYS 307 HG3 0.00 -0.06 0.07 -0.04 1.46 1.43 3h3dX1 LYS 307 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 3h3dX1 LYS 307 HD3 0.00 0.03 0.04 -0.04 1.68 1.71 3h3dX1 LYS 307 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 3h3dX1 LYS 307 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 3h3dX1 LYS 308 H 0.00 0.21 -0.77 -0.55 8.42 7.31 3h3dX1 LYS 308 HA 0.01 0.13 0.31 -0.75 4.32 4.01 3h3dX1 LYS 308 HB2 0.00 0.12 0.08 -0.04 1.87 2.03 3h3dX1 LYS 308 HB3 0.00 0.00 -0.03 -0.04 1.79 1.72 3h3dX1 LYS 308 HG2 0.00 -0.01 -0.08 -0.04 1.46 1.33 3h3dX1 LYS 308 HG3 0.00 -0.06 -0.11 -0.04 1.46 1.25 3h3dX1 LYS 308 HD2 0.01 0.02 -0.10 -0.04 1.69 1.58 3h3dX1 LYS 308 HD3 0.01 -0.02 -0.08 -0.04 1.68 1.55 3h3dX1 LYS 308 HE2 0.00 0.00 -0.26 -0.04 2.99 2.69 3h3dX1 LYS 308 HE3 0.00 -0.04 -0.20 -0.04 2.99 2.72 3h3dX1 LEU 309 H 0.00 0.60 0.07 -0.55 8.37 8.50 3h3dX1 LEU 309 HA 0.00 -0.00 0.60 -0.75 4.35 4.19 3h3dX1 LEU 309 HB2 0.00 0.06 0.10 -0.04 1.64 1.76 3h3dX1 LEU 309 HB3 -0.00 -0.07 0.19 -0.04 1.64 1.72 3h3dX1 LEU 309 HG 0.00 0.01 -0.10 -0.04 1.64 1.51 3h3dX1 LEU 309 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.85 3h3dX1 LEU 309 HD23 -0.00 -0.03 0.01 -0.04 0.89 0.83 3h3dX1 MET 310 H 0.01 0.19 -1.02 -0.55 8.47 7.10 3h3dX1 MET 310 HA 0.01 0.03 0.46 -0.75 4.52 4.25 3h3dX1 MET 310 HB2 0.01 0.29 0.12 -0.04 2.15 2.52 3h3dX1 MET 310 HB3 0.01 -0.05 0.19 -0.04 2.03 2.14 3h3dX1 MET 310 HG2 0.01 -0.03 0.05 -0.04 2.63 2.62 3h3dX1 MET 310 HG3 0.01 -0.07 0.03 -0.04 2.56 2.49 3h3dX1 MET 310 HE3 0.00 0.02 -0.08 -0.04 2.10 2.00 3h3dX1 THR 311 H 0.00 -0.03 -0.46 -0.55 8.28 7.24 3h3dX1 THR 311 HA 0.01 0.21 0.84 -0.75 4.39 4.70 3h3dX1 THR 311 HB 0.00 -0.03 -0.19 -0.04 4.32 4.07 3h3dX1 THR 311 HG23 0.01 0.04 -0.10 -0.04 1.22 1.13 3h3dX1 LYS 312 H -0.00 0.00 0.01 -0.55 8.42 7.88 3h3dX1 LYS 312 HA -0.00 -0.15 0.38 -0.75 4.32 3.79 3h3dX1 LYS 312 HB2 0.00 0.06 -0.10 -0.04 1.87 1.78 3h3dX1 LYS 312 HB3 -0.00 -0.04 -0.04 -0.04 1.79 1.67 3h3dX1 LYS 312 HG2 0.00 0.06 -0.03 -0.04 1.46 1.45 3h3dX1 LYS 312 HG3 -0.00 -0.02 0.02 -0.04 1.46 1.42 3h3dX1 LYS 312 HD2 -0.00 0.00 0.18 -0.04 1.69 1.82 3h3dX1 LYS 312 HD3 -0.00 0.51 0.14 -0.04 1.68 2.29 3h3dX1 LYS 312 HE2 -0.00 0.01 0.07 -0.04 2.99 3.02 3h3dX1 LYS 312 HE3 -0.00 -0.00 0.05 -0.04 2.99 2.99 3h3dX1 ILE 313 H -0.01 0.01 -0.01 -0.55 8.25 7.69 3h3dX1 ILE 313 HA -0.02 0.07 0.06 -0.75 4.18 3.54 3h3dX1 ILE 313 HB -0.01 -0.04 0.00 -0.04 1.89 1.80 3h3dX1 ILE 313 HG12 -0.02 0.01 -0.01 -0.04 1.49 1.43 3h3dX1 ILE 313 HG13 -0.03 0.03 0.00 -0.04 1.21 1.17 3h3dX1 ILE 313 HG23 0.00 0.01 -0.01 -0.04 0.93 0.89 3h3dX1 ILE 313 HD13 -0.02 -0.01 -0.01 -0.04 0.88 0.80