============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. HIS 10 0.900 -73.739 65.361 12.501 -99.200 -91.000 TRP 19 1.040 -99.322 73.558 16.403 -99.200 -91.000 TRP6 19 1.020 -101.036 72.724 17.787 -99.200 -91.000 TYR 21 0.840 -88.047 68.192 15.472 -99.200 -91.000 TYR 29 0.840 -73.031 68.084 8.752 -99.200 -91.000 HIS 42 0.900 -78.342 59.258 4.683 -99.200 -91.000 HIS 51 0.900 -84.146 60.209 -13.899 -99.200 -91.000 PHE 52 1.000 -79.428 57.185 -13.016 -99.200 -91.000 TYR 60 0.840 -76.679 66.779 -3.640 -99.200 -91.000 TYR 68 0.840 -86.290 61.203 -18.179 -99.200 -91.000 HIS 74 0.900 -77.082 73.509 -12.881 -99.200 -91.000 HIS 80 0.900 -84.132 67.156 -24.434 -99.200 -91.000 TRP 102 1.040 -92.195 48.885 -19.129 -99.200 -91.000 TRP6 102 1.020 -92.646 51.073 -18.381 -99.200 -91.000 PHE 114 1.000 -90.282 31.902 -28.347 -99.200 -91.000 PHE 124 1.000 -79.819 46.926 -29.722 -99.200 -91.000 HIS 135 0.900 -88.846 28.117 -30.820 -99.200 -91.000 TYR 143 0.840 -101.152 41.505 -28.400 -99.200 -91.000 PHE 144 1.000 -98.448 51.794 -24.896 -99.200 -91.000 HIS 158 0.900 -76.393 39.470 -33.981 -99.200 -91.000 HIS 160 0.900 -76.026 42.269 -30.531 -99.200 -91.000 HIS 162 0.900 -72.981 38.697 -20.053 -99.200 -91.000 TYR 165 0.840 -76.676 31.485 -21.174 -99.200 -91.000 TRP 181 1.040 -88.550 47.842 -40.302 -99.200 -91.000 TRP6 181 1.020 -86.978 48.862 -41.741 -99.200 -91.000 PHE 199 1.000 -81.807 55.377 -8.924 -99.200 -91.000 HIS 202 0.900 -76.088 51.241 -1.767 -99.200 -91.000 TRP 215 1.040 -96.511 37.925 -20.826 -99.200 -91.000 TRP6 215 1.020 -97.707 39.519 -22.091 -99.200 -91.000 TYR 252 0.840 -83.535 41.504 -7.200 -99.200 -91.000 HIS 262 0.900 -95.893 36.726 -12.579 -99.200 -91.000 TRP 263 1.040 -93.277 28.080 -17.931 -99.200 -91.000 TRP6 263 1.020 -92.580 28.808 -20.068 -99.200 -91.000 HIS 273 0.900 -86.079 57.799 -6.834 -99.200 -91.000 TRP 277 1.040 -93.352 53.220 -13.577 -99.200 -91.000 TRP6 277 1.020 -93.860 51.734 -11.818 -99.200 -91.000 PHE 278 1.000 -85.245 54.842 -12.818 -99.200 -91.000 HIS 293 0.900 -94.040 32.241 -0.784 -99.200 -91.000 TYR 303 0.840 -76.037 40.969 -16.093 -99.200 -91.000 TRP 306 1.040 -73.861 42.331 -22.599 -99.200 -91.000 TRP6 306 1.020 -76.108 41.631 -22.493 -99.200 -91.000 PHE 307 1.000 -78.397 46.171 -20.122 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h5cB1 SER 49 HA 0.00 -0.13 0.16 -0.75 4.49 3.77 3h5cB1 PRO 50 HA 0.03 0.08 0.32 -0.51 4.44 4.35 3h5cB1 CYS 51 H -0.01 0.32 0.03 -0.55 8.50 8.29 3h5cB1 CYS 51 HA -0.14 0.03 0.44 -0.75 4.58 4.17 3h5cB1 CYS 51 HB2 -0.03 0.09 0.15 -0.04 2.97 3.14 3h5cB1 CYS 51 HB3 -0.06 0.01 0.19 -0.04 2.97 3.07 3h5cB1 ILE 52 H -0.05 0.59 -0.36 -0.55 8.25 7.87 3h5cB1 ILE 52 HA -0.04 0.22 0.80 -0.75 4.18 4.41 3h5cB1 ILE 52 HB -0.02 0.01 -0.01 -0.04 1.89 1.82 3h5cB1 ILE 52 HG12 -0.01 0.06 -0.03 -0.04 1.49 1.47 3h5cB1 ILE 52 HG13 -0.02 -0.00 0.10 -0.04 1.21 1.24 3h5cB1 ILE 52 HG23 -0.02 -0.00 -0.22 -0.04 0.93 0.64 3h5cB1 ILE 52 HD13 -0.01 0.01 -0.19 -0.04 0.88 0.64 3h5cB1 SER 53 H -0.08 0.19 0.16 -0.55 8.46 8.19 3h5cB1 SER 53 HA -0.04 0.09 0.38 -0.75 4.49 4.16 3h5cB1 SER 53 HB2 -0.14 -0.01 0.08 -0.04 3.95 3.83 3h5cB1 SER 53 HB3 -0.05 0.02 0.08 -0.04 3.93 3.94 3h5cB1 GLN 54 H -0.10 -0.02 -0.98 -0.55 8.47 6.82 3h5cB1 GLN 54 HA -0.08 0.02 0.16 -0.75 4.36 3.70 3h5cB1 PRO 55 HA -0.08 0.11 0.13 -0.51 4.44 4.10 3h5cB1 CYS 56 H -0.09 0.07 -1.00 -0.55 8.50 6.94 3h5cB1 CYS 56 HA 0.01 0.27 0.88 -0.75 4.58 4.99 3h5cB1 CYS 56 HB2 -0.04 0.05 0.04 -0.04 2.97 2.98 3h5cB1 CYS 56 HB3 -0.00 -0.16 -0.11 -0.04 2.97 2.66 3h5cB1 LEU 57 H 0.04 0.32 0.04 -0.55 8.37 8.23 3h5cB1 LEU 57 HA -0.04 0.10 0.71 -0.75 4.35 4.36 3h5cB1 LEU 57 HB2 -0.11 -0.11 0.12 -0.04 1.64 1.49 3h5cB1 LEU 57 HB3 -0.01 0.06 0.00 -0.04 1.64 1.65 3h5cB1 LEU 57 HG 0.56 0.08 -0.26 -0.04 1.64 1.98 3h5cB1 LEU 57 HD13 0.11 -0.02 -0.04 -0.04 0.93 0.93 3h5cB1 LEU 57 HD23 0.10 0.01 -0.04 -0.04 0.89 0.91 3h5cB1 HIS 58 H -0.25 0.10 0.13 -0.55 8.41 7.85 3h5cB1 HIS 58 HA -0.16 -0.01 0.34 -0.75 4.63 4.05 3h5cB1 HIS 58 HB2 -0.26 0.26 0.07 -0.04 3.26 3.29 3h5cB1 HIS 58 HB3 -0.79 0.01 0.20 -0.04 3.20 2.58 3h5cB1 HIS 58 HD2 0.00 -0.01 0.03 -0.04 6.97 6.94 3h5cB1 HIS 58 HE1 0.07 -0.03 -0.03 -0.04 7.75 7.72 3h5cB1 ASN 59 H -0.08 0.04 -0.06 -0.55 8.53 7.88 3h5cB1 ASN 59 HA -0.05 0.02 0.25 -0.75 4.76 4.22 3h5cB1 ASN 59 HB2 -0.09 0.13 -0.07 -0.04 2.88 2.82 3h5cB1 ASN 59 HB3 -0.05 0.01 0.17 -0.04 2.79 2.88 3h5cB1 ASN 59 HD21 -0.04 -0.01 -0.01 -0.04 7.03 6.93 3h5cB1 ASN 59 HD22 -0.04 0.02 0.00 -0.04 7.74 7.68 3h5cB1 GLY 60 H -0.03 0.26 -0.30 -0.55 8.43 7.82 3h5cB1 GLY 60 HA2 -0.00 0.09 0.47 -0.51 4.01 4.06 3h5cB1 GLY 60 HA3 0.00 0.02 -0.03 -0.51 4.01 3.49 3h5cB1 SER 61 H 0.01 0.36 -0.12 -0.55 8.46 8.15 3h5cB1 SER 61 HA -0.00 0.08 0.49 -0.75 4.49 4.31 3h5cB1 SER 61 HB2 0.01 -0.06 0.17 -0.04 3.95 4.04 3h5cB1 SER 61 HB3 0.01 0.01 -0.06 -0.04 3.93 3.85 3h5cB1 CYS 62 H -0.00 0.21 0.19 -0.55 8.50 8.35 3h5cB1 CYS 62 HA 0.04 0.33 0.59 -0.75 4.58 4.79 3h5cB1 CYS 62 HB2 -0.03 0.05 0.07 -0.04 2.97 3.02 3h5cB1 CYS 62 HB3 -0.02 -0.00 0.22 -0.04 2.97 3.13 3h5cB1 GLN 63 H 0.06 0.48 0.10 -0.55 8.47 8.56 3h5cB1 GLN 63 HA 0.03 0.13 0.66 -0.75 4.36 4.43 3h5cB1 GLN 63 HB2 0.05 -0.09 0.11 -0.04 2.15 2.17 3h5cB1 GLN 63 HB3 0.03 0.03 -0.04 -0.04 2.02 2.00 3h5cB1 GLN 63 HG2 0.04 0.14 -0.20 -0.04 2.40 2.34 3h5cB1 GLN 63 HG3 0.03 -0.02 -0.13 -0.04 2.39 2.24 3h5cB1 GLN 63 HE21 0.01 -0.02 -0.15 -0.04 6.97 6.78 3h5cB1 GLN 63 HE22 0.02 0.03 -0.17 -0.04 7.69 7.54 3h5cB1 ASP 64 H 0.02 0.28 0.07 -0.55 8.40 8.22 3h5cB1 ASP 64 HA 0.07 -0.06 0.40 -0.75 4.63 4.29 3h5cB1 ASP 64 HB2 0.01 -0.02 0.16 -0.04 2.71 2.81 3h5cB1 ASP 64 HB3 0.00 0.00 0.22 -0.04 2.70 2.88 3h5cB1 SER 65 H 0.08 0.13 0.38 -0.55 8.46 8.50 3h5cB1 SER 65 HA 0.03 0.08 0.61 -0.75 4.49 4.45 3h5cB1 ILE 66 H 0.02 0.04 0.15 -0.55 8.25 7.92 3h5cB1 ILE 66 HA -0.19 0.26 0.57 -0.75 4.18 4.06 3h5cB1 ILE 66 HB -0.75 -0.01 -0.01 -0.04 1.89 1.08 3h5cB1 ILE 66 HG12 -0.05 0.06 0.01 -0.04 1.49 1.46 3h5cB1 ILE 66 HG13 0.04 -0.09 0.16 -0.04 1.21 1.27 3h5cB1 ILE 66 HG23 -0.34 0.02 0.03 -0.04 0.93 0.60 3h5cB1 ILE 66 HD13 0.04 0.01 0.02 -0.04 0.88 0.90 3h5cB1 TRP 67 H 0.17 -0.13 0.05 -0.55 7.97 7.51 3h5cB1 TRP 67 HA 0.01 0.25 0.91 -0.75 4.62 5.04 3h5cB1 TRP 67 HB2 -0.01 -0.05 0.04 -0.04 3.23 3.17 3h5cB1 TRP 67 HB3 -0.00 0.03 0.04 -0.04 3.23 3.25 3h5cB1 TRP 67 HD1 -0.00 -0.05 0.01 -0.04 7.22 7.14 3h5cB1 TRP 67 HE1 0.00 0.00 -0.03 -0.04 10.20 10.14 3h5cB1 TRP 67 HE3 0.00 0.01 0.03 -0.04 7.59 7.60 3h5cB1 TRP 67 HZ2 0.00 -0.01 -0.02 -0.04 7.44 7.37 3h5cB1 TRP 67 HZ3 0.00 -0.00 0.01 -0.04 7.13 7.10 3h5cB1 TRP 67 HH2 0.00 -0.01 -0.01 -0.04 7.19 7.14 3h5cB1 GLY 68 H 0.17 -0.09 0.04 -0.55 8.43 8.01 3h5cB1 GLY 68 HA2 0.08 0.22 0.68 -0.51 4.01 4.48 3h5cB1 GLY 68 HA3 -0.00 0.03 0.35 -0.51 4.01 3.88 3h5cB1 TYR 69 H -0.42 0.16 0.13 -0.55 8.29 7.60 3h5cB1 TYR 69 HA 0.03 0.12 0.97 -0.75 4.56 4.93 3h5cB1 TYR 69 HB2 0.02 -0.03 0.04 -0.04 3.06 3.04 3h5cB1 TYR 69 HB3 0.02 0.00 -0.17 -0.04 2.98 2.79 3h5cB1 TYR 69 HD2 0.02 0.02 -0.23 -0.04 7.15 6.93 3h5cB1 TYR 69 HE2 0.02 0.09 -0.05 -0.04 6.85 6.87 3h5cB1 THR 70 H 0.23 0.24 0.13 -0.55 8.28 8.34 3h5cB1 THR 70 HA 0.08 0.13 0.67 -0.75 4.39 4.51 3h5cB1 THR 70 HB 0.06 -0.02 0.04 -0.04 4.32 4.37 3h5cB1 THR 70 HG23 0.04 0.02 0.09 -0.04 1.22 1.32 3h5cB1 CYS 71 H 0.08 0.22 0.18 -0.55 8.50 8.43 3h5cB1 CYS 71 HA 0.06 0.43 0.80 -0.75 4.58 5.11 3h5cB1 CYS 71 HB2 0.09 0.01 -0.18 -0.04 2.97 2.84 3h5cB1 CYS 71 HB3 0.06 -0.06 -0.24 -0.04 2.97 2.69 3h5cB1 THR 72 H 0.03 0.17 -0.00 -0.55 8.28 7.93 3h5cB1 THR 72 HA 0.03 0.14 0.73 -0.75 4.39 4.54 3h5cB1 THR 72 HB 0.02 -0.06 0.21 -0.04 4.32 4.45 3h5cB1 THR 72 HG23 0.02 0.03 0.02 -0.04 1.22 1.24 3h5cB1 CYS 73 H 0.04 0.07 -0.17 -0.55 8.50 7.90 3h5cB1 CYS 73 HA 0.00 0.06 0.18 -0.75 4.58 4.07 3h5cB1 CYS 73 HB2 0.10 -0.03 -0.26 -0.04 2.97 2.74 3h5cB1 CYS 73 HB3 0.04 0.19 -0.01 -0.04 2.97 3.15 3h5cB1 SER 74 H -0.09 0.40 0.20 -0.55 8.46 8.43 3h5cB1 SER 74 HA -0.02 0.00 0.54 -0.75 4.49 4.25 3h5cB1 PRO 75 HA 0.05 -0.03 0.39 -0.51 4.44 4.34 3h5cB1 GLY 76 H 0.07 0.08 0.20 -0.55 8.43 8.24 3h5cB1 GLY 76 HA2 0.04 -0.05 0.36 -0.51 4.01 3.85 3h5cB1 GLY 76 HA3 0.12 0.12 0.62 -0.51 4.01 4.36 3h5cB1 TYR 77 H 0.17 0.19 0.01 -0.55 8.29 8.11 3h5cB1 TYR 77 HA -0.03 0.04 0.67 -0.75 4.56 4.48 3h5cB1 TYR 77 HB2 -0.01 0.35 -0.13 -0.04 3.06 3.22 3h5cB1 TYR 77 HB3 -0.04 -0.12 0.03 -0.04 2.98 2.81 3h5cB1 TYR 77 HD2 -0.12 0.07 -0.32 -0.04 7.15 6.75 3h5cB1 TYR 77 HE2 -0.57 -0.06 0.01 -0.04 6.85 6.19 3h5cB1 GLU 78 H 0.08 0.33 0.00 -0.55 8.60 8.46 3h5cB1 GLU 78 HA 0.07 0.16 0.38 -0.75 4.29 4.14 3h5cB1 GLU 78 HB2 0.05 -0.12 0.09 -0.04 2.09 2.07 3h5cB1 GLU 78 HB3 0.04 0.24 -0.06 -0.04 1.99 2.17 3h5cB1 GLU 78 HG2 0.01 -0.11 -0.47 -0.04 2.34 1.73 3h5cB1 GLU 78 HG3 0.03 -0.07 -0.31 -0.04 2.34 1.95 3h5cB1 GLY 79 H 0.04 0.20 0.09 -0.55 8.43 8.22 3h5cB1 GLY 79 HA2 0.03 0.08 0.38 -0.51 4.01 3.99 3h5cB1 GLY 79 HA3 0.02 0.06 0.87 -0.51 4.01 4.45 3h5cB1 SER 80 H 0.04 0.19 0.16 -0.55 8.46 8.30 3h5cB1 SER 80 HA 0.05 0.15 0.52 -0.75 4.49 4.47 3h5cB1 SER 80 HB2 0.03 0.01 0.07 -0.04 3.95 4.02 3h5cB1 SER 80 HB3 0.01 0.07 0.12 -0.04 3.93 4.09 3h5cB1 ASN 81 H 0.06 -0.22 -0.30 -0.55 8.53 7.52 3h5cB1 ASN 81 HA 0.12 0.33 0.82 -0.75 4.76 5.27 3h5cB1 ASN 81 HB2 0.06 -0.15 0.00 -0.04 2.88 2.75 3h5cB1 ASN 81 HB3 0.07 0.13 0.09 -0.04 2.79 3.04 3h5cB1 ASN 81 HD21 0.10 0.05 -0.13 -0.04 7.03 7.02 3h5cB1 ASN 81 HD22 0.07 -0.16 -0.14 -0.04 7.74 7.47 3h5cB1 CYS 82 H 0.06 -0.16 -0.20 -0.55 8.50 7.65 3h5cB1 CYS 82 HA 0.10 0.13 0.20 -0.75 4.58 4.26 3h5cB1 CYS 82 HB2 0.10 0.27 0.27 -0.04 2.97 3.57 3h5cB1 CYS 82 HB3 0.09 0.02 0.12 -0.04 2.97 3.16 3h5cB1 GLU 83 H 0.01 -0.12 -0.13 -0.55 8.60 7.82 3h5cB1 GLU 83 HA -0.02 0.22 0.58 -0.75 4.29 4.32 3h5cB1 GLU 83 HB2 -0.15 -0.02 0.02 -0.04 2.09 1.90 3h5cB1 GLU 83 HB3 0.00 0.06 0.04 -0.04 1.99 2.06 3h5cB1 GLU 83 HG2 0.02 0.08 -0.04 -0.04 2.34 2.36 3h5cB1 GLU 83 HG3 0.03 -0.10 -0.16 -0.04 2.34 2.07 3h5cB1 LEU 84 H -0.06 0.10 -0.26 -0.55 8.37 7.61 3h5cB1 LEU 84 HA -0.26 0.17 0.63 -0.75 4.35 4.13 3h5cB1 LEU 84 HB2 -0.05 0.04 -0.17 -0.04 1.64 1.42 3h5cB1 LEU 84 HB3 -0.06 -0.04 0.03 -0.04 1.64 1.53 3h5cB1 LEU 84 HG -0.05 -0.11 -0.08 -0.04 1.64 1.37 3h5cB1 LEU 84 HD13 0.01 -0.01 -0.15 -0.04 0.93 0.74 3h5cB1 LEU 84 HD23 -0.16 0.02 -0.19 -0.04 0.89 0.52 3h5cB1 ALA 85 H -0.11 0.29 0.07 -0.55 8.40 8.10 3h5cB1 ALA 85 HA -0.44 0.22 0.56 -0.75 4.34 3.93 3h5cB1 ALA 85 HB3 -0.36 0.04 0.01 -0.04 1.41 1.06 3h5cB1 LYS 86 H -0.11 0.38 0.03 -0.55 8.42 8.16 3h5cB1 LYS 86 HA 0.10 0.04 0.36 -0.75 4.32 4.06 3h5cB1 LYS 86 HB2 -0.06 0.11 0.00 -0.04 1.87 1.89 3h5cB1 LYS 86 HB3 -0.12 -0.06 0.11 -0.04 1.79 1.69 3h5cB1 LYS 86 HG2 -0.02 -0.02 -0.11 -0.04 1.46 1.27 3h5cB1 LYS 86 HG3 -0.02 -0.03 -0.22 -0.04 1.46 1.15 3h5cB1 LYS 86 HD2 -0.03 0.00 -0.03 -0.04 1.69 1.59 3h5cB1 LYS 86 HD3 -0.08 -0.00 -0.03 -0.04 1.68 1.53 3h5cB1 LYS 86 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 3h5cB1 LYS 86 HE3 0.01 0.08 -0.04 -0.04 2.99 3.00 3h5cB1 ASN 87 H -0.08 -0.11 -0.34 -0.55 8.53 7.46 3h5cB1 ASN 87 HA -0.01 0.30 0.30 -0.75 4.76 4.60 3h5cB1 ASN 87 HB2 -0.09 -0.07 0.11 -0.04 2.88 2.79 3h5cB1 ASN 87 HB3 -0.04 -0.10 0.03 -0.04 2.79 2.63 3h5cB1 ASN 87 HD21 -0.01 -0.01 0.02 -0.04 7.03 6.99 3h5cB1 ASN 87 HD22 -0.03 -0.08 0.00 -0.04 7.74 7.60 3h5cB1 GLU 88 H -0.02 -0.01 -0.16 -0.55 8.60 7.85 3h5cB1 GLU 88 HA 0.02 0.15 0.49 -0.75 4.29 4.20 3h5cB1 CYS 89 H -0.01 0.19 0.11 -0.55 8.50 8.24 3h5cB1 CYS 89 HA -0.10 0.17 0.85 -0.75 4.58 4.75 3h5cB1 CYS 89 HB2 -0.07 -0.01 0.04 -0.04 2.97 2.90 3h5cB1 CYS 89 HB3 -0.10 0.03 -0.09 -0.04 2.97 2.77 3h5cB1 HIS 90 H -0.00 0.21 0.10 -0.55 8.41 8.17 3h5cB1 HIS 90 HA -0.04 0.30 0.93 -0.75 4.63 5.06 3h5cB1 HIS 90 HB2 -0.05 0.02 -0.06 -0.04 3.26 3.14 3h5cB1 HIS 90 HB3 -0.04 -0.18 0.02 -0.04 3.20 2.95 3h5cB1 HIS 90 HD2 -0.03 0.04 -0.01 -0.04 6.97 6.92 3h5cB1 HIS 90 HE1 0.00 0.01 -0.00 -0.04 7.75 7.72 3h5cB1 PRO 91 HA -0.07 0.11 0.37 -0.51 4.44 4.35 3h5cB1 PRO 91 HB2 -0.10 0.02 -0.01 -0.04 2.28 2.15 3h5cB1 PRO 91 HB3 -0.09 0.10 0.05 -0.04 2.02 2.04 3h5cB1 PRO 91 HG2 -0.18 0.09 0.06 -0.04 2.03 1.95 3h5cB1 PRO 91 HG3 -0.11 0.03 -0.03 -0.04 2.03 1.87 3h5cB1 PRO 91 HD2 -0.85 0.08 0.20 -0.04 3.68 3.06 3h5cB1 PRO 91 HD3 -0.34 0.21 0.18 -0.04 3.65 3.67 3h5cB1 GLU 92 H 0.16 0.01 -0.35 -0.55 8.60 7.88 3h5cB1 GLU 92 HA 0.05 0.19 0.39 -0.75 4.29 4.16 3h5cB1 GLU 92 HB2 0.32 -0.04 0.01 -0.04 2.09 2.33 3h5cB1 GLU 92 HB3 0.09 -0.07 -0.05 -0.04 1.99 1.91 3h5cB1 GLU 92 HG2 0.10 -0.02 -0.01 -0.04 2.34 2.37 3h5cB1 GLU 92 HG3 0.06 0.06 0.01 -0.04 2.34 2.43 3h5cB1 ARG 93 H 0.07 0.23 -0.35 -0.55 8.46 7.86 3h5cB1 ARG 93 HA 0.02 -0.14 0.30 -0.75 4.34 3.77 3h5cB1 ARG 93 HB2 -0.00 -0.07 0.07 -0.04 1.90 1.86 3h5cB1 ARG 93 HB3 -0.05 0.17 0.12 -0.04 1.80 2.00 3h5cB1 ARG 93 HG2 -0.02 -0.07 -0.36 -0.04 1.67 1.18 3h5cB1 ARG 93 HG3 0.03 -0.09 -0.13 -0.04 1.67 1.43 3h5cB1 ARG 93 HD2 -0.36 0.00 -0.04 -0.04 3.22 2.79 3h5cB1 ARG 93 HD3 0.04 0.07 -0.18 -0.04 3.22 3.10 3h5cB1 THR 94 H 0.02 -0.00 0.26 -0.55 8.28 8.01 3h5cB1 THR 94 HA 0.00 0.23 0.54 -0.75 4.39 4.41 3h5cB1 THR 94 HB 0.00 0.08 0.13 -0.04 4.32 4.49 3h5cB1 THR 94 HG23 0.01 -0.04 0.15 -0.04 1.22 1.30 3h5cB1 ASP 95 H 0.03 -0.03 -0.00 -0.55 8.40 7.85 3h5cB1 ASP 95 HA 0.02 0.18 0.49 -0.75 4.63 4.57 3h5cB1 ASP 95 HB2 0.04 0.05 0.16 -0.04 2.71 2.92 3h5cB1 ASP 95 HB3 0.03 -0.03 0.07 -0.04 2.70 2.73 3h5cB1 GLY 96 H 0.01 0.21 -1.09 -0.55 8.43 7.01 3h5cB1 GLY 96 HA2 0.05 0.02 0.20 -0.51 4.01 3.77 3h5cB1 GLY 96 HA3 -0.08 0.02 0.18 -0.51 4.01 3.63 3h5cB1 CYS 97 H -0.09 0.03 -0.01 -0.55 8.50 7.88 3h5cB1 CYS 97 HA 0.05 0.15 0.57 -0.75 4.58 4.60 3h5cB1 CYS 97 HB2 -0.00 -0.02 -0.31 -0.04 2.97 2.60 3h5cB1 CYS 97 HB3 0.02 -0.03 -0.04 -0.04 2.97 2.88 3h5cB1 GLN 98 H -0.03 0.43 0.19 -0.55 8.47 8.51 3h5cB1 GLN 98 HA 0.04 0.16 0.55 -0.75 4.36 4.36 3h5cB1 GLN 98 HB2 -0.06 -0.02 0.10 -0.04 2.15 2.12 3h5cB1 GLN 98 HB3 -0.22 -0.08 0.08 -0.04 2.02 1.76 3h5cB1 GLN 98 HG2 -0.07 0.07 -0.04 -0.04 2.40 2.32 3h5cB1 GLN 98 HG3 -0.03 0.02 0.09 -0.04 2.39 2.43 3h5cB1 GLN 98 HE21 -0.04 -0.05 0.05 -0.04 6.97 6.89 3h5cB1 GLN 98 HE22 -0.04 0.35 0.11 -0.04 7.69 8.07 3h5cB1 HIS 99 H -0.08 0.03 -0.10 -0.55 8.41 7.72 3h5cB1 HIS 99 HA -0.41 0.28 0.96 -0.75 4.63 4.71 3h5cB1 HIS 99 HB2 -0.42 0.13 0.23 -0.04 3.26 3.16 3h5cB1 HIS 99 HB3 -1.37 -0.05 0.01 -0.04 3.20 1.74 3h5cB1 HIS 99 HD2 -0.09 0.37 -0.31 -0.04 6.97 6.90 3h5cB1 HIS 99 HE1 -1.50 0.06 -0.08 -0.04 7.75 6.18 3h5cB1 PHE 100 H -0.22 0.52 0.18 -0.55 8.34 8.27 3h5cB1 PHE 100 HA -0.22 0.18 0.88 -0.75 4.62 4.71 3h5cB1 PHE 100 HB2 -0.09 -0.07 -0.03 -0.04 3.15 2.92 3h5cB1 PHE 100 HB3 -0.14 0.01 0.00 -0.04 3.06 2.89 3h5cB1 PHE 100 HD2 -0.50 0.03 -0.28 -0.04 7.28 6.49 3h5cB1 PHE 100 HE2 -0.61 0.02 -0.20 -0.04 7.38 6.54 3h5cB1 PHE 100 HZ -0.19 0.12 -0.07 -0.04 7.32 7.13 3h5cB1 CYS 101 H 0.11 0.17 0.19 -0.55 8.50 8.43 3h5cB1 CYS 101 HA 0.06 0.40 1.08 -0.75 4.58 5.36 3h5cB1 CYS 101 HB2 -0.08 -0.01 -0.10 -0.04 2.97 2.75 3h5cB1 CYS 101 HB3 -0.02 -0.03 0.02 -0.04 2.97 2.90 3h5cB1 LEU 102 H 0.08 0.58 0.31 -0.55 8.37 8.79 3h5cB1 LEU 102 HA 0.01 0.18 0.92 -0.75 4.35 4.71 3h5cB1 LEU 102 HB2 0.04 -0.04 -0.17 -0.04 1.64 1.43 3h5cB1 LEU 102 HB3 0.04 -0.03 0.03 -0.04 1.64 1.64 3h5cB1 LEU 102 HG -0.01 -0.03 -0.02 -0.04 1.64 1.54 3h5cB1 LEU 102 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.79 3h5cB1 LEU 102 HD23 -0.00 0.02 -0.08 -0.04 0.89 0.79 3h5cB1 PRO 103 HA 0.06 0.11 0.40 -0.51 4.44 4.50 3h5cB1 PRO 103 HB2 0.00 0.12 0.03 -0.04 2.28 2.39 3h5cB1 PRO 103 HB3 -0.00 -0.15 0.12 -0.04 2.02 1.95 3h5cB1 PRO 103 HG2 -0.01 0.04 0.13 -0.04 2.03 2.14 3h5cB1 PRO 103 HG3 -0.03 0.00 0.09 -0.04 2.03 2.06 3h5cB1 PRO 103 HD2 -0.01 0.08 0.23 -0.04 3.68 3.93 3h5cB1 PRO 103 HD3 -0.02 0.10 0.07 -0.04 3.65 3.76 3h5cB1 GLY 104 H 0.07 0.24 0.20 -0.55 8.43 8.39 3h5cB1 GLY 104 HA2 0.01 0.03 0.64 -0.51 4.01 4.18 3h5cB1 GLY 104 HA3 0.01 0.19 0.44 -0.51 4.01 4.14 3h5cB1 GLN 105 H -0.01 0.01 0.15 -0.55 8.47 8.08 3h5cB1 GLN 105 HA -0.01 0.15 0.64 -0.75 4.36 4.39 3h5cB1 GLN 105 HB2 -0.01 0.01 0.09 -0.04 2.15 2.19 3h5cB1 GLN 105 HB3 -0.01 -0.10 0.18 -0.04 2.02 2.04 3h5cB1 GLN 105 HG2 -0.01 0.03 -0.25 -0.04 2.40 2.13 3h5cB1 GLN 105 HG3 -0.01 0.01 0.02 -0.04 2.39 2.37 3h5cB1 GLN 105 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 3h5cB1 GLN 105 HE22 -0.01 0.01 -0.06 -0.04 7.69 7.60 3h5cB1 GLU 106 H -0.02 -0.03 0.11 -0.55 8.60 8.11 3h5cB1 GLU 106 HA -0.02 0.15 0.75 -0.75 4.29 4.41 3h5cB1 GLU 106 HB2 -0.03 -0.04 0.14 -0.04 2.09 2.12 3h5cB1 GLU 106 HB3 -0.05 -0.12 0.21 -0.04 1.99 1.98 3h5cB1 GLU 106 HG2 -0.03 -0.02 0.02 -0.04 2.34 2.27 3h5cB1 GLU 106 HG3 -0.04 0.01 -0.05 -0.04 2.34 2.23 3h5cB1 SER 107 H -0.07 -0.01 0.13 -0.55 8.46 7.96 3h5cB1 SER 107 HA -0.12 0.42 0.83 -0.75 4.49 4.86 3h5cB1 SER 107 HB2 -0.16 -0.09 0.03 -0.04 3.95 3.69 3h5cB1 SER 107 HB3 -0.18 0.01 0.08 -0.04 3.93 3.80 3h5cB1 TYR 108 H -0.53 0.06 0.18 -0.55 8.29 7.45 3h5cB1 TYR 108 HA -0.01 0.06 0.86 -0.75 4.56 4.72 3h5cB1 TYR 108 HB2 0.00 -0.14 -0.01 -0.04 3.06 2.87 3h5cB1 TYR 108 HB3 -0.01 0.18 -0.10 -0.04 2.98 3.01 3h5cB1 TYR 108 HD2 -0.00 0.13 -0.23 -0.04 7.15 7.01 3h5cB1 TYR 108 HE2 0.00 -0.02 -0.11 -0.04 6.85 6.69 3h5cB1 THR 109 H 0.19 0.32 0.30 -0.55 8.28 8.54 3h5cB1 THR 109 HA 0.09 0.24 0.99 -0.75 4.39 4.95 3h5cB1 THR 109 HB 0.06 -0.05 0.00 -0.04 4.32 4.29 3h5cB1 THR 109 HG23 0.04 0.02 0.02 -0.04 1.22 1.25 3h5cB1 CYS 110 H 0.10 0.25 0.20 -0.55 8.50 8.50 3h5cB1 CYS 110 HA 0.10 0.32 1.19 -0.75 4.58 5.43 3h5cB1 CYS 110 HB2 0.10 0.12 0.10 -0.04 2.97 3.25 3h5cB1 CYS 110 HB3 0.06 -0.01 0.02 -0.04 2.97 2.99 3h5cB1 SER 111 H 0.12 0.54 0.22 -0.55 8.46 8.79 3h5cB1 SER 111 HA 0.11 0.18 0.84 -0.75 4.49 4.86 3h5cB1 SER 111 HB2 0.10 0.01 -0.09 -0.04 3.95 3.93 3h5cB1 SER 111 HB3 0.25 -0.09 -0.04 -0.04 3.93 4.00 3h5cB1 CYS 112 H 0.16 0.21 0.11 -0.55 8.50 8.44 3h5cB1 CYS 112 HA 0.06 0.12 0.91 -0.75 4.58 4.92 3h5cB1 CYS 112 HB2 0.11 -0.00 -0.15 -0.04 2.97 2.89 3h5cB1 CYS 112 HB3 0.17 0.10 -0.19 -0.04 2.97 3.01 3h5cB1 ALA 113 H 0.44 0.12 0.02 -0.55 8.40 8.43 3h5cB1 ALA 113 HA 0.42 0.12 0.46 -0.75 4.34 4.58 3h5cB1 ALA 113 HB3 -0.01 0.01 0.01 -0.04 1.41 1.38 3h5cB1 GLN 114 H 0.18 0.12 0.13 -0.55 8.47 8.36 3h5cB1 GLN 114 HA 0.11 0.02 0.42 -0.75 4.36 4.16 3h5cB1 GLN 114 HB2 0.07 -0.01 0.18 -0.04 2.15 2.35 3h5cB1 GLN 114 HB3 0.07 0.02 0.20 -0.04 2.02 2.26 3h5cB1 GLN 114 HG2 0.01 0.03 0.04 -0.04 2.40 2.44 3h5cB1 GLN 114 HG3 0.02 0.05 -0.13 -0.04 2.39 2.29 3h5cB1 GLN 114 HE21 -0.00 0.02 0.00 -0.04 6.97 6.95 3h5cB1 GLN 114 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.63 3h5cB1 GLY 115 H 0.07 0.16 0.26 -0.55 8.43 8.38 3h5cB1 GLY 115 HA2 -0.08 -0.01 0.28 -0.51 4.01 3.69 3h5cB1 GLY 115 HA3 -0.09 0.22 0.63 -0.51 4.01 4.27 3h5cB1 TYR 116 H 0.25 0.46 -0.02 -0.55 8.29 8.44 3h5cB1 TYR 116 HA 0.05 0.08 0.90 -0.75 4.56 4.83 3h5cB1 TYR 116 HB2 0.08 -0.03 -0.11 -0.04 3.06 2.96 3h5cB1 TYR 116 HB3 -0.00 -0.01 -0.20 -0.04 2.98 2.73 3h5cB1 TYR 116 HD2 0.05 0.07 -0.55 -0.04 7.15 6.68 3h5cB1 TYR 116 HE2 0.04 0.06 -0.05 -0.04 6.85 6.86 3h5cB1 ARG 117 H 0.23 0.66 0.17 -0.55 8.46 8.97 3h5cB1 ARG 117 HA 0.13 0.10 0.59 -0.75 4.34 4.41 3h5cB1 LEU 118 H 0.06 0.16 0.12 -0.55 8.37 8.15 3h5cB1 LEU 118 HA 0.00 0.28 0.86 -0.75 4.35 4.74 3h5cB1 LEU 118 HB2 0.04 -0.02 0.13 -0.04 1.64 1.75 3h5cB1 LEU 118 HB3 0.00 -0.06 0.00 -0.04 1.64 1.54 3h5cB1 LEU 118 HG 0.01 0.16 -0.21 -0.04 1.64 1.55 3h5cB1 LEU 118 HD13 0.06 -0.06 -0.17 -0.04 0.93 0.72 3h5cB1 LEU 118 HD23 0.09 -0.02 -0.22 -0.04 0.89 0.69 3h5cB1 GLY 119 H -0.03 0.08 0.08 -0.55 8.43 8.02 3h5cB1 GLY 119 HA2 -0.06 0.18 0.48 -0.51 4.01 4.10 3h5cB1 GLY 119 HA3 -0.05 -0.02 0.37 -0.51 4.01 3.81 3h5cB1 GLU 120 H -0.09 0.18 0.15 -0.55 8.60 8.30 3h5cB1 GLU 120 HA -0.27 0.14 0.39 -0.75 4.29 3.80 3h5cB1 GLU 120 HB2 -0.08 0.06 0.10 -0.04 2.09 2.13 3h5cB1 GLU 120 HB3 -0.08 0.02 0.14 -0.04 1.99 2.04 3h5cB1 GLU 120 HG2 -0.05 -0.08 0.07 -0.04 2.34 2.24 3h5cB1 GLU 120 HG3 -0.05 0.04 -0.25 -0.04 2.34 2.04 3h5cB1 ASP 121 H -0.08 -0.12 -0.67 -0.55 8.40 6.98 3h5cB1 ASP 121 HA -0.01 0.13 0.37 -0.75 4.63 4.37 3h5cB1 ASP 121 HB2 -0.02 0.05 0.07 -0.04 2.71 2.77 3h5cB1 ASP 121 HB3 -0.02 -0.23 0.10 -0.04 2.70 2.51 3h5cB1 HIS 122 H -0.14 0.49 -0.25 -0.55 8.41 7.98 3h5cB1 HIS 122 HA 0.02 0.06 0.26 -0.75 4.63 4.21 3h5cB1 HIS 122 HB2 0.00 0.35 0.23 -0.04 3.26 3.81 3h5cB1 HIS 122 HB3 0.01 -0.06 0.22 -0.04 3.20 3.33 3h5cB1 HIS 122 HD2 0.01 -0.03 0.04 -0.04 6.97 6.95 3h5cB1 HIS 122 HE1 -0.00 -0.05 0.01 -0.04 7.75 7.66 3h5cB1 LYS 123 H 0.04 -0.26 -0.38 -0.55 8.42 7.27 3h5cB1 LYS 123 HA 0.09 0.17 0.78 -0.75 4.32 4.61 3h5cB1 LYS 123 HB2 0.05 -0.08 -0.08 -0.04 1.87 1.73 3h5cB1 LYS 123 HB3 0.08 0.21 -0.04 -0.04 1.79 1.99 3h5cB1 LYS 123 HG2 0.17 -0.01 -0.17 -0.04 1.46 1.41 3h5cB1 LYS 123 HG3 0.10 0.06 -0.39 -0.04 1.46 1.19 3h5cB1 LYS 123 HD2 0.08 -0.06 -0.05 -0.04 1.69 1.61 3h5cB1 LYS 123 HD3 0.14 0.25 -0.05 -0.04 1.68 1.98 3h5cB1 LYS 123 HE2 0.13 -0.05 -0.08 -0.04 2.99 2.94 3h5cB1 LYS 123 HE3 0.05 0.00 -0.05 -0.04 2.99 2.95 3h5cB1 GLN 124 H 0.00 -0.21 0.09 -0.55 8.47 7.81 3h5cB1 GLN 124 HA -0.05 0.21 0.52 -0.75 4.36 4.29 3h5cB1 GLN 124 HB2 -0.01 -0.04 0.12 -0.04 2.15 2.18 3h5cB1 GLN 124 HB3 -0.02 -0.13 0.02 -0.04 2.02 1.84 3h5cB1 GLN 124 HG2 -0.01 0.01 0.00 -0.04 2.40 2.36 3h5cB1 GLN 124 HG3 -0.04 -0.01 0.08 -0.04 2.39 2.38 3h5cB1 GLN 124 HE21 -0.01 0.04 -0.02 -0.04 6.97 6.94 3h5cB1 GLN 124 HE22 -0.01 0.03 -0.01 -0.04 7.69 7.66 3h5cB1 CYS 125 H -0.11 0.24 0.06 -0.55 8.50 8.14 3h5cB1 CYS 125 HA -0.06 0.26 0.86 -0.75 4.58 4.88 3h5cB1 CYS 125 HB2 -0.66 0.06 0.10 -0.04 2.97 2.43 3h5cB1 CYS 125 HB3 -0.58 0.01 -0.01 -0.04 2.97 2.35 3h5cB1 VAL 126 H 0.04 0.15 0.10 -0.55 8.24 7.98 3h5cB1 VAL 126 HA 0.09 0.12 0.52 -0.75 4.13 4.11 3h5cB1 PRO 127 HA -0.38 0.06 0.59 -0.51 4.44 4.20 3h5cB1 HIS 128 H -0.08 0.36 0.24 -0.55 8.41 8.38 3h5cB1 HIS 128 HA -0.07 -0.01 0.53 -0.75 4.63 4.33 3h5cB1 HIS 128 HB2 -0.02 -0.01 0.02 -0.04 3.26 3.21 3h5cB1 HIS 128 HB3 -0.03 -0.01 -0.36 -0.04 3.20 2.76 3h5cB1 HIS 128 HD2 -0.01 0.01 -0.10 -0.04 6.97 6.82 3h5cB1 HIS 128 HE1 0.01 -0.02 -0.06 -0.04 7.75 7.64 3h5cB1 ASP 129 H -0.08 0.03 0.06 -0.55 8.40 7.87 3h5cB1 ASP 129 HA -0.18 0.16 0.75 -0.75 4.63 4.61 3h5cB1 ASP 129 HB2 -0.17 0.00 -0.04 -0.04 2.71 2.46 3h5cB1 ASP 129 HB3 -0.09 -0.08 0.12 -0.04 2.70 2.62 3h5cB1 GLN 130 H -0.02 0.20 0.10 -0.55 8.47 8.21 3h5cB1 GLN 130 HA -0.09 -0.04 0.50 -0.75 4.36 3.97 3h5cB1 CYS 131 H -0.10 0.22 -0.04 -0.55 8.50 8.04 3h5cB1 CYS 131 HA -0.02 0.10 0.59 -0.75 4.58 4.51 3h5cB1 CYS 131 HB2 -0.03 -0.02 0.10 -0.04 2.97 2.98 3h5cB1 CYS 131 HB3 -0.00 -0.00 0.10 -0.04 2.97 3.03 3h5cB1 ALA 132 H -0.03 0.11 -0.02 -0.55 8.40 7.92 3h5cB1 ALA 132 HA -0.02 0.42 0.96 -0.75 4.34 4.95 3h5cB1 ALA 132 HB3 -0.60 0.00 -0.13 -0.04 1.41 0.64 3h5cB1 CYS 133 H 0.07 0.15 -0.03 -0.55 8.50 8.15 3h5cB1 CYS 133 HA 0.19 0.20 0.29 -0.75 4.58 4.51 3h5cB1 CYS 133 HB2 -0.15 -0.04 0.23 -0.04 2.97 2.97 3h5cB1 CYS 133 HB3 -0.16 -0.12 0.09 -0.04 2.97 2.75 3h5cB1 GLY 134 H 0.16 -0.02 -0.37 -0.55 8.43 7.65 3h5cB1 GLY 134 HA2 0.28 0.12 0.87 -0.51 4.01 4.77 3h5cB1 GLY 134 HA3 0.19 0.03 0.26 -0.51 4.01 3.99 3h5cB1 VAL 135 H 0.52 0.12 0.12 -0.55 8.24 8.45 3h5cB1 VAL 135 HA 0.07 -0.00 0.49 -0.75 4.13 3.94 3h5cB1 VAL 135 HB 0.33 -0.08 0.10 -0.04 2.12 2.42 3h5cB1 VAL 135 HG13 0.56 0.03 0.03 -0.04 0.97 1.55 3h5cB1 VAL 135 HG23 -0.17 0.04 0.01 -0.04 0.95 0.78 3h5cB1 LEU 136 H 0.05 0.08 0.17 -0.55 8.37 8.12 3h5cB1 LEU 136 HA 0.09 0.01 0.29 -0.75 4.35 3.99 3h5cB1 LEU 136 HB2 0.10 0.04 0.12 -0.04 1.64 1.85 3h5cB1 LEU 136 HB3 0.07 0.03 0.02 -0.04 1.64 1.72 3h5cB1 LEU 136 HG 0.04 0.15 -0.03 -0.04 1.64 1.77 3h5cB1 LEU 136 HD13 0.05 -0.04 0.10 -0.04 0.93 1.00 3h5cB1 LEU 136 HD23 0.04 0.00 0.01 -0.04 0.89 0.90 3h5cB1 THR 137 H 0.06 0.09 0.12 -0.55 8.28 8.00 3h5cB1 THR 137 HA 0.08 0.05 0.44 -0.75 4.39 4.21 3h5cB1 THR 137 HB 0.04 -0.02 0.21 -0.04 4.32 4.50 3h5cB1 THR 137 HG23 0.04 -0.01 -0.06 -0.04 1.22 1.15 3h5cB1 SER 138 H 0.08 0.26 0.11 -0.55 8.46 8.37 3h5cB1 SER 138 HA 0.02 0.00 0.52 -0.75 4.49 4.28 3h5cB1 SER 138 HB2 0.01 0.09 -0.31 -0.04 3.95 3.70 3h5cB1 SER 138 HB3 0.01 0.02 -0.17 -0.04 3.93 3.75 3h5cB1 GLU 139 H 0.03 0.15 0.10 -0.55 8.60 8.33 3h5cB1 GLU 139 HA 0.06 0.16 0.85 -0.75 4.29 4.60 3h5cB1 LYS 140 H 0.04 0.21 0.07 -0.55 8.42 8.18 3h5cB1 LYS 140 HA -0.00 0.16 0.81 -0.75 4.32 4.53 3h5cB1 ARG 141 H 0.01 0.12 -0.05 -0.55 8.46 7.98 3h5cB1 ARG 141 HA 0.02 0.25 0.94 -0.75 4.34 4.81 3h5cB1 ALA 142 H 0.01 0.10 0.12 -0.55 8.40 8.08 3h5cB1 ALA 142 HA 0.01 0.15 0.60 -0.75 4.34 4.34 3h5cB1 ALA 142 HB3 0.01 0.01 0.09 -0.04 1.41 1.47 3h5cB1 PRO 143 HA -0.01 0.13 0.68 -0.51 4.44 4.73 3h5cB1 ASP 144 H -0.02 0.29 -0.11 -0.55 8.40 8.01 3h5cB1 ASP 144 HA -0.05 0.08 0.24 -0.75 4.63 4.15 3h5cB1 LEU 145 H -0.03 0.08 -0.11 -0.55 8.37 7.77 3h5cB1 LEU 145 HA -0.03 0.00 0.24 -0.75 4.35 3.80 3h5cB1 GLN 146 H -0.08 0.07 -0.72 -0.55 8.47 7.20 3h5cB1 GLN 146 HA -0.12 -0.05 0.28 -0.75 4.36 3.72 3h5cB1 ASP 147 H -0.10 0.16 -0.09 -0.55 8.40 7.82 3h5cB1 ASP 147 HA 0.04 0.22 0.88 -0.75 4.63 5.02 3h5cB1 ASP 147 HB2 -0.04 -0.03 0.12 -0.04 2.71 2.72 3h5cB1 ASP 147 HB3 -0.06 0.09 -0.16 -0.04 2.70 2.53 3h5cB1 LEU 148 H -0.20 0.08 -0.11 -0.55 8.37 7.60 3h5cB1 LEU 148 HA -0.58 0.29 0.96 -0.75 4.35 4.26 3h5cB1 LEU 148 HB2 -1.50 -0.04 0.00 -0.04 1.64 0.06 3h5cB1 LEU 148 HB3 -0.65 0.08 0.02 -0.04 1.64 1.04 3h5cB1 LEU 148 HG -0.43 -0.04 0.04 -0.04 1.64 1.16 3h5cB1 LEU 148 HD13 -0.20 0.01 -0.04 -0.04 0.93 0.66 3h5cB1 LEU 148 HD23 -0.25 -0.01 -0.02 -0.04 0.89 0.57 3h5cB1 PRO 149 HA -1.26 0.12 0.20 -0.51 4.44 2.99 3h5cB1 PRO 149 HB2 -0.54 -0.04 -0.09 -0.04 2.28 1.57 3h5cB1 PRO 149 HB3 -1.62 0.13 -0.03 -0.04 2.02 0.46 3h5cB1 PRO 149 HG2 -0.60 0.06 -0.04 -0.04 2.03 1.41 3h5cB1 PRO 149 HG3 -0.44 0.08 -0.02 -0.04 2.03 1.60 3h5cB1 PRO 149 HD2 -1.44 0.04 0.18 -0.04 3.68 2.43 3h5cB1 PRO 149 HD3 -0.56 0.27 0.19 -0.04 3.65 3.51 3h5cB1 TRP 150 H -1.17 0.00 -0.28 -0.55 7.97 5.98 3h5cB1 TRP 150 HA -0.10 0.13 0.59 -0.75 4.62 4.49 3h5cB1 TRP 150 HB2 -0.05 -0.08 0.18 -0.04 3.23 3.23 3h5cB1 TRP 150 HB3 -0.09 0.26 0.09 -0.04 3.23 3.46 3h5cB1 TRP 150 HD1 -0.08 0.04 -0.23 -0.04 7.22 6.91 3h5cB1 TRP 150 HE1 -0.18 -0.00 -0.08 -0.04 10.20 9.89 3h5cB1 TRP 150 HE3 -0.10 0.18 -0.31 -0.04 7.59 7.33 3h5cB1 TRP 150 HZ2 -0.66 -0.01 -0.05 -0.04 7.44 6.68 3h5cB1 TRP 150 HZ3 -0.01 0.00 -0.37 -0.04 7.13 6.71 3h5cB1 TRP 150 HH2 -0.31 -0.03 -0.02 -0.04 7.19 6.78 3h5cB1 GLN 151 H -0.27 0.20 -0.13 -0.55 8.47 7.72 3h5cB1 GLN 151 HA 0.16 0.18 0.67 -0.75 4.36 4.63 3h5cB1 GLN 151 HB2 -0.13 -0.09 0.07 -0.04 2.15 1.96 3h5cB1 GLN 151 HB3 -0.05 0.02 -0.00 -0.04 2.02 1.95 3h5cB1 GLN 151 HG2 -0.40 -0.08 -0.09 -0.04 2.40 1.79 3h5cB1 GLN 151 HG3 0.21 -0.01 0.04 -0.04 2.39 2.59 3h5cB1 GLN 151 HE21 0.05 0.09 0.04 -0.04 6.97 7.11 3h5cB1 GLN 151 HE22 0.21 -0.06 0.02 -0.04 7.69 7.81 3h5cB1 VAL 152 H 0.27 0.33 0.31 -0.55 8.24 8.60 3h5cB1 VAL 152 HA 0.17 0.14 0.75 -0.75 4.13 4.44 3h5cB1 VAL 152 HB 0.10 -0.02 -0.33 -0.04 2.12 1.83 3h5cB1 VAL 152 HG13 0.02 -0.04 -0.31 -0.04 0.97 0.60 3h5cB1 VAL 152 HG23 0.06 0.04 -0.33 -0.04 0.95 0.67 3h5cB1 LYS 153 H 0.01 0.79 0.38 -0.55 8.42 9.04 3h5cB1 LYS 153 HA -0.09 0.14 1.05 -0.75 4.32 4.67 3h5cB1 LYS 153 HB2 -0.23 0.02 0.07 -0.04 1.87 1.69 3h5cB1 LYS 153 HB3 -0.25 0.02 -0.06 -0.04 1.79 1.46 3h5cB1 LYS 153 HG2 -0.53 0.01 0.07 -0.04 1.46 0.98 3h5cB1 LYS 153 HG3 -1.19 -0.04 -0.05 -0.04 1.46 0.14 3h5cB1 LYS 153 HD2 -0.71 -0.01 -0.09 -0.04 1.69 0.84 3h5cB1 LYS 153 HD3 -0.37 0.03 -0.08 -0.04 1.68 1.22 3h5cB1 LYS 153 HE2 -0.62 -0.01 -0.09 -0.04 2.99 2.24 3h5cB1 LYS 153 HE3 -1.71 -0.03 -0.10 -0.04 2.99 1.10 3h5cB1 LEU 154 H -0.30 0.45 0.33 -0.55 8.37 8.30 3h5cB1 LEU 154 HA -0.16 0.40 1.13 -0.75 4.35 4.97 3h5cB1 LEU 154 HB2 -0.70 -0.16 0.05 -0.04 1.64 0.79 3h5cB1 LEU 154 HB3 -0.31 0.04 -0.08 -0.04 1.64 1.25 3h5cB1 LEU 154 HG -0.11 -0.04 -0.53 -0.04 1.64 0.91 3h5cB1 LEU 154 HD13 -0.04 -0.02 -0.27 -0.04 0.93 0.55 3h5cB1 LEU 154 HD23 -0.03 0.04 -0.32 -0.04 0.89 0.53 3h5cB1 THR 155 H -0.06 0.53 0.30 -0.55 8.28 8.50 3h5cB1 THR 155 HA 0.06 0.42 1.06 -0.75 4.39 5.17 3h5cB1 THR 155 HB 0.01 0.12 -0.04 -0.04 4.32 4.36 3h5cB1 THR 155 HG23 -0.08 -0.02 -0.30 -0.04 1.22 0.79 3h5cB1 ASN 156 H 0.10 0.31 0.19 -0.55 8.53 8.59 3h5cB1 ASN 156 HA 0.06 0.32 0.82 -0.75 4.76 5.21 3h5cB1 ASN 156 HB2 -0.33 -0.25 0.18 -0.04 2.88 2.44 3h5cB1 ASN 156 HB3 -0.56 0.03 -0.07 -0.04 2.79 2.15 3h5cB1 ASN 156 HD21 -0.36 -0.04 -0.05 -0.04 7.03 6.54 3h5cB1 ASN 156 HD22 -1.73 0.04 -0.07 -0.04 7.74 5.94 3h5cB1 SER 157 H -0.11 0.04 0.12 -0.55 8.46 7.97 3h5cB1 SER 157 HA -0.02 0.11 0.29 -0.75 4.49 4.11 3h5cB1 SER 157 HB2 -0.06 -0.04 0.05 -0.04 3.95 3.86 3h5cB1 SER 157 HB3 -0.03 0.03 0.09 -0.04 3.93 3.98 3h5cB1 GLU 158 H -0.06 -0.05 -0.47 -0.55 8.60 7.47 3h5cB1 GLU 158 HA -0.02 0.25 0.79 -0.75 4.29 4.55 3h5cB1 GLU 158 HB2 -0.02 -0.09 0.13 -0.04 2.09 2.06 3h5cB1 GLU 158 HB3 -0.02 0.09 0.01 -0.04 1.99 2.03 3h5cB1 GLU 158 HG2 -0.05 -0.12 -0.09 -0.04 2.34 2.04 3h5cB1 GLU 158 HG3 -0.03 0.05 -0.05 -0.04 2.34 2.26 3h5cB1 GLY 159 H -0.01 0.14 0.08 -0.55 8.43 8.09 3h5cB1 GLY 159 HA2 -0.01 0.13 0.17 -0.51 4.01 3.80 3h5cB1 GLY 159 HA3 -0.01 0.02 0.29 -0.51 4.01 3.80 3h5cB1 LYS 160 H -0.01 -0.05 -1.04 -0.55 8.42 6.77 3h5cB1 LYS 160 HA 0.00 0.01 0.31 -0.75 4.32 3.88 3h5cB1 ASP 161 H -0.01 0.13 0.19 -0.55 8.40 8.16 3h5cB1 ASP 161 HA -0.10 0.39 1.02 -0.75 4.63 5.18 3h5cB1 ASP 161 HB2 -0.13 -0.06 0.15 -0.04 2.71 2.63 3h5cB1 ASP 161 HB3 -0.25 -0.04 0.02 -0.04 2.70 2.39 3h5cB1 PHE 162 H -0.52 0.45 0.28 -0.55 8.34 7.99 3h5cB1 PHE 162 HA 0.11 0.18 0.84 -0.75 4.62 4.99 3h5cB1 PHE 162 HB2 0.23 -0.02 0.03 -0.04 3.15 3.36 3h5cB1 PHE 162 HB3 0.12 -0.03 -0.18 -0.04 3.06 2.93 3h5cB1 PHE 162 HD2 0.08 -0.02 -0.22 -0.04 7.28 7.08 3h5cB1 PHE 162 HE2 0.04 -0.01 -0.57 -0.04 7.38 6.80 3h5cB1 PHE 162 HZ 0.09 0.01 -0.27 -0.04 7.32 7.10 3h5cB1 CYS 163 H -0.42 0.28 0.25 -0.55 8.50 8.05 3h5cB1 CYS 163 HA 0.10 -0.03 0.77 -0.75 4.58 4.66 3h5cB1 CYS 163 HB2 0.06 0.04 -0.43 -0.04 2.97 2.60 3h5cB1 CYS 163 HB3 -0.22 0.08 -0.10 -0.04 2.97 2.69 3h5cB1 GLY 164 H 0.08 -0.32 0.30 -0.55 8.43 7.95 3h5cB1 GLY 164 HA2 0.10 0.28 1.06 -0.51 4.01 4.94 3h5cB1 GLY 164 HA3 0.31 0.03 0.31 -0.51 4.01 4.15 3h5cB1 GLY 165 H 0.20 0.53 0.37 -0.55 8.43 8.99 3h5cB1 GLY 165 HA2 0.08 0.16 0.75 -0.51 4.01 4.49 3h5cB1 GLY 165 HA3 0.07 -0.03 0.22 -0.51 4.01 3.76 3h5cB1 VAL 166 H 0.07 0.52 0.33 -0.55 8.24 8.62 3h5cB1 VAL 166 HA 0.14 0.36 1.10 -0.75 4.13 4.98 3h5cB1 VAL 166 HB 0.04 -0.11 0.06 -0.04 2.12 2.08 3h5cB1 VAL 166 HG13 0.03 0.01 -0.21 -0.04 0.97 0.76 3h5cB1 VAL 166 HG23 0.09 0.01 -0.15 -0.04 0.95 0.86 3h5cB1 ILE 167 H 0.14 0.74 0.27 -0.55 8.25 8.86 3h5cB1 ILE 167 HA 0.05 0.14 0.79 -0.75 4.18 4.40 3h5cB1 ILE 167 HB 0.13 -0.05 0.07 -0.04 1.89 2.01 3h5cB1 ILE 167 HG12 0.05 -0.01 -0.11 -0.04 1.49 1.39 3h5cB1 ILE 167 HG13 0.08 0.11 -0.06 -0.04 1.21 1.30 3h5cB1 ILE 167 HG23 0.05 -0.01 -0.26 -0.04 0.93 0.68 3h5cB1 ILE 167 HD13 0.02 0.02 -0.09 -0.04 0.88 0.80 3h5cB1 ILE 168 H 0.02 0.47 0.38 -0.55 8.25 8.56 3h5cB1 ILE 168 HA -0.09 0.18 0.82 -0.75 4.18 4.34 3h5cB1 ILE 168 HB -0.11 -0.04 -0.04 -0.04 1.89 1.66 3h5cB1 ILE 168 HG12 -0.12 0.00 -0.12 -0.04 1.49 1.22 3h5cB1 ILE 168 HG13 -0.40 -0.04 -0.06 -0.04 1.21 0.66 3h5cB1 ILE 168 HG23 -0.36 -0.01 -0.20 -0.04 0.93 0.32 3h5cB1 ILE 168 HD13 -0.21 0.02 -0.04 -0.04 0.88 0.61 3h5cB1 ARG 169 H 0.05 0.41 0.30 -0.55 8.46 8.67 3h5cB1 ARG 169 HA 0.01 0.20 0.44 -0.75 4.34 4.24 3h5cB1 ARG 169 HB2 0.04 -0.04 -0.09 -0.04 1.90 1.77 3h5cB1 ARG 169 HB3 0.10 -0.11 0.06 -0.04 1.80 1.81 3h5cB1 ARG 169 HG2 -0.00 -0.02 0.06 -0.04 1.67 1.67 3h5cB1 ARG 169 HG3 -0.02 0.19 0.23 -0.04 1.67 2.03 3h5cB1 ARG 169 HD2 -0.15 -0.02 -0.20 -0.04 3.22 2.81 3h5cB1 ARG 169 HD3 -0.14 -0.01 -0.10 -0.04 3.22 2.93 3h5cB1 GLU 170 H 0.05 0.22 0.13 -0.55 8.60 8.45 3h5cB1 GLU 170 HA 0.04 0.09 0.33 -0.75 4.29 4.00 3h5cB1 GLU 170 HB2 0.04 0.03 0.13 -0.04 2.09 2.25 3h5cB1 GLU 170 HB3 0.03 0.04 0.16 -0.04 1.99 2.18 3h5cB1 GLU 170 HG2 0.05 -0.02 0.09 -0.04 2.34 2.42 3h5cB1 GLU 170 HG3 0.07 0.01 -0.07 -0.04 2.34 2.31 3h5cB1 ASN 171 H 0.13 -0.03 -0.50 -0.55 8.53 7.58 3h5cB1 ASN 171 HA -0.02 0.27 0.93 -0.75 4.76 5.18 3h5cB1 ASN 171 HB2 -0.17 0.07 0.12 -0.04 2.88 2.86 3h5cB1 ASN 171 HB3 0.00 0.02 -0.17 -0.04 2.79 2.60 3h5cB1 ASN 171 HD21 0.11 0.02 -0.05 -0.04 7.03 7.08 3h5cB1 ASN 171 HD22 0.04 0.05 -0.07 -0.04 7.74 7.72 3h5cB1 PHE 172 H 0.14 0.38 0.02 -0.55 8.34 8.33 3h5cB1 PHE 172 HA -0.01 0.49 0.97 -0.75 4.62 5.31 3h5cB1 PHE 172 HB2 -0.08 -0.12 -0.01 -0.04 3.15 2.90 3h5cB1 PHE 172 HB3 -0.09 -0.02 -0.08 -0.04 3.06 2.83 3h5cB1 PHE 172 HD2 -0.03 -0.15 -0.29 -0.04 7.28 6.77 3h5cB1 PHE 172 HE2 0.05 0.01 -0.13 -0.04 7.38 7.27 3h5cB1 PHE 172 HZ 0.00 0.07 -0.09 -0.04 7.32 7.26 3h5cB1 VAL 173 H 0.10 0.40 0.31 -0.55 8.24 8.50 3h5cB1 VAL 173 HA 0.05 0.23 1.09 -0.75 4.13 4.75 3h5cB1 VAL 173 HB 0.03 -0.02 -0.01 -0.04 2.12 2.08 3h5cB1 VAL 173 HG13 0.05 0.00 -0.36 -0.04 0.97 0.62 3h5cB1 VAL 173 HG23 0.03 -0.01 -0.34 -0.04 0.95 0.59 3h5cB1 LEU 174 H 0.03 0.69 0.37 -0.55 8.37 8.91 3h5cB1 LEU 174 HA 0.09 0.27 0.97 -0.75 4.35 4.93 3h5cB1 LEU 174 HB2 -0.06 -0.05 0.06 -0.04 1.64 1.55 3h5cB1 LEU 174 HB3 0.02 -0.00 0.12 -0.04 1.64 1.73 3h5cB1 LEU 174 HG 0.11 0.03 -0.11 -0.04 1.64 1.63 3h5cB1 LEU 174 HD13 0.32 0.07 -0.00 -0.04 0.93 1.28 3h5cB1 LEU 174 HD23 0.14 -0.01 -0.09 -0.04 0.89 0.89 3h5cB1 THR 175 H 0.11 0.57 0.41 -0.55 8.28 8.82 3h5cB1 THR 175 HA 0.05 0.11 0.47 -0.75 4.39 4.28 3h5cB1 THR 175 HB 0.05 0.18 0.21 -0.04 4.32 4.72 3h5cB1 THR 175 HG23 0.06 -0.00 -0.29 -0.04 1.22 0.94 3h5cB1 THR 176 H 0.01 0.17 0.11 -0.55 8.28 8.01 3h5cB1 THR 176 HA -0.06 0.30 0.47 -0.75 4.39 4.34 3h5cB1 THR 176 HB -0.07 -0.09 0.05 -0.04 4.32 4.17 3h5cB1 THR 176 HG23 -0.04 0.07 -0.05 -0.04 1.22 1.15 3h5cB1 ALA 177 H -0.24 0.14 -0.39 -0.55 8.40 7.37 3h5cB1 ALA 177 HA -0.16 0.16 0.24 -0.75 4.34 3.82 3h5cB1 ALA 177 HB3 -0.89 0.02 -0.03 -0.04 1.41 0.47 3h5cB1 LYS 178 H -0.13 0.06 -0.14 -0.55 8.42 7.66 3h5cB1 LYS 178 HA 0.03 0.10 0.24 -0.75 4.32 3.94 3h5cB1 LYS 178 HB2 0.04 -0.01 0.06 -0.04 1.87 1.93 3h5cB1 LYS 178 HB3 -0.01 -0.02 0.01 -0.04 1.79 1.72 3h5cB1 LYS 178 HG2 0.02 0.04 -0.18 -0.04 1.46 1.30 3h5cB1 LYS 178 HG3 0.05 0.01 -0.00 -0.04 1.46 1.47 3h5cB1 LYS 178 HD2 0.03 -0.02 0.01 -0.04 1.69 1.66 3h5cB1 LYS 178 HD3 -0.01 0.04 -0.02 -0.04 1.68 1.65 3h5cB1 LYS 178 HE2 0.03 0.02 -0.02 -0.04 2.99 2.97 3h5cB1 LYS 178 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.94 3h5cB1 CYS 179 H 0.00 0.03 -0.42 -0.55 8.50 7.56 3h5cB1 CYS 179 HA 0.14 0.09 0.38 -0.75 4.58 4.44 3h5cB1 CYS 179 HB2 0.07 0.07 0.03 -0.04 2.97 3.10 3h5cB1 CYS 179 HB3 0.20 0.03 -0.10 -0.04 2.97 3.07 3h5cB1 SER 180 H 0.04 0.37 -0.22 -0.55 8.46 8.10 3h5cB1 SER 180 HA 0.12 0.01 0.20 -0.75 4.49 4.06 3h5cB1 SER 180 HB2 0.03 -0.03 -0.05 -0.04 3.95 3.86 3h5cB1 SER 180 HB3 0.04 0.00 -0.06 -0.04 3.93 3.87 3h5cB1 LEU 181 H 0.02 0.21 -1.04 -0.55 8.37 7.01 3h5cB1 LEU 181 HA 0.00 0.18 0.66 -0.75 4.35 4.43 3h5cB1 LEU 181 HB2 0.02 0.09 -0.02 -0.04 1.64 1.69 3h5cB1 LEU 181 HB3 0.02 -0.07 0.02 -0.04 1.64 1.57 3h5cB1 LEU 181 HG -0.01 0.13 -0.17 -0.04 1.64 1.55 3h5cB1 LEU 181 HD13 0.12 -0.04 -0.12 -0.04 0.93 0.84 3h5cB1 LEU 181 HD23 0.02 0.02 -0.12 -0.04 0.89 0.76 3h5cB1 LEU 182 H -0.05 0.47 0.01 -0.55 8.37 8.25 3h5cB1 LEU 182 HA -0.18 0.13 0.65 -0.75 4.35 4.20 3h5cB1 LEU 182 HB2 -0.44 -0.07 0.12 -0.04 1.64 1.21 3h5cB1 LEU 182 HB3 -0.13 -0.02 0.07 -0.04 1.64 1.50 3h5cB1 LEU 182 HG -0.02 0.20 0.25 -0.04 1.64 2.04 3h5cB1 LEU 182 HD13 -0.27 -0.04 -0.11 -0.04 0.93 0.46 3h5cB1 LEU 182 HD23 0.05 -0.04 -0.04 -0.04 0.89 0.82 3h5cB1 HIS 183 H -0.08 0.33 -0.29 -0.55 8.41 7.83 3h5cB1 HIS 183 HA -0.11 0.10 0.49 -0.75 4.63 4.35 3h5cB1 HIS 183 HB2 -0.30 0.05 -0.11 -0.04 3.26 2.86 3h5cB1 HIS 183 HB3 -0.16 -0.17 -0.03 -0.04 3.20 2.80 3h5cB1 HIS 183 HD2 -2.22 -0.01 -0.22 -0.04 6.97 4.48 3h5cB1 HIS 183 HE1 -0.15 -0.04 0.01 -0.04 7.75 7.52 3h5cB1 ARG 184 H 0.05 0.11 0.07 -0.55 8.46 8.15 3h5cB1 ARG 184 HA 0.02 0.30 0.80 -0.75 4.34 4.71 3h5cB1 ARG 184 HB2 0.01 0.04 0.16 -0.04 1.90 2.07 3h5cB1 ARG 184 HB3 0.01 0.04 -0.01 -0.04 1.80 1.79 3h5cB1 ARG 184 HG2 0.01 -0.02 0.02 -0.04 1.67 1.64 3h5cB1 ARG 184 HG3 0.01 0.00 -0.15 -0.04 1.67 1.49 3h5cB1 ARG 184 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 3h5cB1 ARG 184 HD3 0.00 0.02 -0.02 -0.04 3.22 3.18 3h5cB1 ASN 185 H 0.04 -0.01 -0.21 -0.55 8.53 7.80 3h5cB1 ASN 185 HA 0.01 0.32 0.83 -0.75 4.76 5.17 3h5cB1 ASN 185 HB2 0.00 -0.08 -0.04 -0.04 2.88 2.72 3h5cB1 ASN 185 HB3 -0.00 -0.09 0.15 -0.04 2.79 2.80 3h5cB1 ASN 185 HD21 -0.00 0.01 -0.02 -0.04 7.03 6.97 3h5cB1 ASN 185 HD22 -0.01 -0.06 -0.01 -0.04 7.74 7.62 3h5cB1 ILE 186 H 0.06 0.18 -0.25 -0.55 8.25 7.69 3h5cB1 ILE 186 HA 0.17 0.24 0.47 -0.75 4.18 4.31 3h5cB1 THR 187 H 0.06 0.52 0.32 -0.55 8.28 8.64 3h5cB1 THR 187 HA -0.00 0.09 0.78 -0.75 4.39 4.50 3h5cB1 THR 187 HB -0.01 -0.03 -0.18 -0.04 4.32 4.05 3h5cB1 THR 187 HG23 -0.00 0.01 -0.27 -0.04 1.22 0.92 3h5cB1 VAL 188 H -0.02 0.89 0.29 -0.55 8.24 8.85 3h5cB1 VAL 188 HA -0.04 0.23 0.85 -0.75 4.13 4.42 3h5cB1 VAL 188 HB -0.01 0.03 0.05 -0.04 2.12 2.14 3h5cB1 VAL 188 HG13 -0.00 -0.01 -0.31 -0.04 0.97 0.60 3h5cB1 VAL 188 HG23 -0.01 -0.01 -0.23 -0.04 0.95 0.65 3h5cB1 LYS 189 H -0.07 0.62 0.31 -0.55 8.42 8.73 3h5cB1 LYS 189 HA -0.12 0.56 1.12 -0.75 4.32 5.13 3h5cB1 LYS 189 HB2 -0.12 -0.02 -0.24 -0.04 1.87 1.44 3h5cB1 LYS 189 HB3 -0.18 -0.12 0.01 -0.04 1.79 1.46 3h5cB1 LYS 189 HG2 -0.57 -0.07 -0.26 -0.04 1.46 0.52 3h5cB1 LYS 189 HG3 -0.27 0.12 -0.10 -0.04 1.46 1.18 3h5cB1 LYS 189 HD2 -0.14 0.02 -0.14 -0.04 1.69 1.39 3h5cB1 LYS 189 HD3 -0.10 -0.00 -0.18 -0.04 1.68 1.36 3h5cB1 LYS 189 HE2 -0.13 -0.04 -0.20 -0.04 2.99 2.58 3h5cB1 LYS 189 HE3 -0.09 -0.05 -0.15 -0.04 2.99 2.66 3h5cB1 THR 190 H -0.14 0.46 0.30 -0.55 8.28 8.35 3h5cB1 THR 190 HA -0.02 0.13 1.04 -0.75 4.39 4.79 3h5cB1 THR 190 HB 0.01 -0.01 -0.06 -0.04 4.32 4.22 3h5cB1 THR 190 HG23 0.02 0.04 -0.02 -0.04 1.22 1.21 3h5cB1 TYR 191 H 0.19 0.15 0.14 -0.55 8.29 8.22 3h5cB1 TYR 191 HA 0.05 0.20 0.81 -0.75 4.56 4.87 3h5cB1 TYR 191 HB2 0.12 -0.00 0.04 -0.04 3.06 3.17 3h5cB1 TYR 191 HB3 0.05 0.05 0.08 -0.04 2.98 3.12 3h5cB1 TYR 191 HD2 0.09 0.04 -0.13 -0.04 7.15 7.11 3h5cB1 TYR 191 HE2 -0.04 0.06 -0.15 -0.04 6.85 6.68 3h5cB1 PHE 192 H 0.24 0.01 -0.03 -0.55 8.34 8.01 3h5cB1 PHE 192 HA 0.01 -0.01 0.31 -0.75 4.62 4.18 3h5cB1 PHE 192 HB2 -0.04 -0.03 0.01 -0.04 3.15 3.04 3h5cB1 PHE 192 HB3 -0.02 0.21 0.09 -0.04 3.06 3.31 3h5cB1 PHE 192 HD2 -0.08 0.06 -0.44 -0.04 7.28 6.78 3h5cB1 PHE 192 HE2 -0.10 0.20 -0.07 -0.04 7.38 7.37 3h5cB1 PHE 192 HZ -0.07 -0.06 -0.02 -0.04 7.32 7.12 3h5cB1 ASN 193 H -0.48 0.06 0.20 -0.55 8.53 7.77 3h5cB1 ASN 193 HA -0.32 -0.08 0.36 -0.75 4.76 3.97 3h5cB1 ASN 193 HB2 -1.00 -0.04 -0.14 -0.04 2.88 1.66 3h5cB1 ASN 193 HB3 -0.20 0.22 0.16 -0.04 2.79 2.93 3h5cB1 ASN 193 HD21 -0.09 -0.08 0.01 -0.04 7.03 6.82 3h5cB1 ASN 193 HD22 -0.10 0.04 0.09 -0.04 7.74 7.73 3h5cB1 ARG 194 H -0.06 0.23 0.03 -0.55 8.46 8.11 3h5cB1 ARG 194 HA -0.01 0.00 0.65 -0.75 4.34 4.22 3h5cB1 ARG 194 HB2 0.05 0.07 -0.62 -0.04 1.90 1.37 3h5cB1 ARG 194 HB3 0.08 0.08 -0.21 -0.04 1.80 1.71 3h5cB1 ARG 194 HG2 0.02 -0.11 0.06 -0.04 1.67 1.59 3h5cB1 ARG 194 HG3 0.01 0.18 -0.01 -0.04 1.67 1.80 3h5cB1 ARG 194 HD2 0.03 0.03 -0.19 -0.04 3.22 3.05 3h5cB1 ARG 194 HD3 0.02 -0.01 -0.23 -0.04 3.22 2.97 3h5cB1 THR 195 H 0.01 0.13 0.12 -0.55 8.28 7.99 3h5cB1 THR 195 HA -0.00 -0.01 0.51 -0.75 4.39 4.14 3h5cB1 THR 195 HB 0.01 0.06 0.20 -0.04 4.32 4.55 3h5cB1 THR 195 HG23 0.00 -0.10 -0.04 -0.04 1.22 1.05 3h5cB1 SER 196 H -0.01 0.10 0.21 -0.55 8.46 8.22 3h5cB1 SER 196 HA 0.01 0.12 0.19 -0.75 4.49 4.06 3h5cB1 SER 196 HB2 -0.08 0.03 0.14 -0.04 3.95 4.01 3h5cB1 SER 196 HB3 -0.04 -0.07 0.08 -0.04 3.93 3.86 3h5cB1 GLN 197 H 0.01 -0.08 -0.53 -0.55 8.47 7.32 3h5cB1 GLN 197 HA 0.02 0.00 0.36 -0.75 4.36 3.99 3h5cB1 ASP 198 H 0.04 0.14 -0.03 -0.55 8.40 8.01 3h5cB1 ASP 198 HA 0.06 0.20 0.96 -0.75 4.63 5.10 3h5cB1 ASP 198 HB2 0.02 0.05 0.05 -0.04 2.71 2.79 3h5cB1 ASP 198 HB3 0.02 -0.11 -0.03 -0.04 2.70 2.54 3h5cB1 PRO 199 HA -0.00 0.17 0.53 -0.51 4.44 4.63 3h5cB1 PRO 199 HB2 -0.30 0.02 -0.12 -0.04 2.28 1.84 3h5cB1 PRO 199 HB3 -1.05 -0.01 -0.09 -0.04 2.02 0.82 3h5cB1 PRO 199 HG2 -0.05 -0.02 -0.08 -0.04 2.03 1.83 3h5cB1 PRO 199 HG3 0.35 0.08 -0.10 -0.04 2.03 2.32 3h5cB1 PRO 199 HD2 0.00 0.03 0.06 -0.04 3.68 3.73 3h5cB1 PRO 199 HD3 0.09 0.27 0.18 -0.04 3.65 4.15 3h5cB1 LEU 200 H -0.16 0.63 0.29 -0.55 8.37 8.57 3h5cB1 LEU 200 HA -0.02 0.13 0.91 -0.75 4.35 4.61 3h5cB1 LEU 200 HB2 -0.00 0.08 0.04 -0.04 1.64 1.71 3h5cB1 LEU 200 HB3 -0.03 -0.07 0.19 -0.04 1.64 1.69 3h5cB1 LEU 200 HG 0.01 -0.03 -0.32 -0.04 1.64 1.26 3h5cB1 LEU 200 HD13 0.01 -0.03 0.04 -0.04 0.93 0.91 3h5cB1 LEU 200 HD23 0.03 0.00 -0.06 -0.04 0.89 0.82 3h5cB1 MET 201 H -0.01 0.19 0.11 -0.55 8.47 8.21 3h5cB1 MET 201 HA -0.04 0.35 1.00 -0.75 4.52 5.07 3h5cB1 MET 201 HB2 0.01 -0.04 0.05 -0.04 2.15 2.13 3h5cB1 MET 201 HB3 -0.01 -0.01 -0.09 -0.04 2.03 1.89 3h5cB1 MET 201 HG2 -0.03 0.03 -0.29 -0.04 2.63 2.29 3h5cB1 MET 201 HG3 -0.01 -0.02 -0.12 -0.04 2.56 2.37 3h5cB1 MET 201 HE3 -0.03 -0.00 -0.20 -0.04 2.10 1.83 3h5cB1 ILE 202 H -0.01 0.65 0.26 -0.55 8.25 8.60 3h5cB1 ILE 202 HA 0.07 0.11 0.84 -0.75 4.18 4.45 3h5cB1 ILE 202 HB 0.01 -0.02 0.03 -0.04 1.89 1.87 3h5cB1 ILE 202 HG12 0.11 0.10 -0.11 -0.04 1.49 1.55 3h5cB1 ILE 202 HG13 0.04 -0.04 -0.54 -0.04 1.21 0.63 3h5cB1 ILE 202 HG23 0.02 0.04 -0.04 -0.04 0.93 0.91 3h5cB1 ILE 202 HD13 0.08 0.02 -0.16 -0.04 0.88 0.78 3h5cB1 LYS 203 H -0.00 0.13 0.14 -0.55 8.42 8.13 3h5cB1 LYS 203 HA -0.02 0.15 0.59 -0.75 4.32 4.28 3h5cB1 LYS 203 HB2 -0.09 -0.04 -0.00 -0.04 1.87 1.69 3h5cB1 LYS 203 HB3 -0.04 0.11 0.00 -0.04 1.79 1.82 3h5cB1 LYS 203 HG2 0.00 0.05 -0.06 -0.04 1.46 1.41 3h5cB1 LYS 203 HG3 0.01 -0.06 0.04 -0.04 1.46 1.42 3h5cB1 LYS 203 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.58 3h5cB1 LYS 203 HD3 -0.01 0.04 -0.04 -0.04 1.68 1.63 3h5cB1 LYS 203 HE2 0.03 0.01 -0.04 -0.04 2.99 2.95 3h5cB1 LYS 203 HE3 0.07 -0.00 -0.02 -0.04 2.99 3.00 3h5cB1 ILE 204 H -0.03 0.50 0.18 -0.55 8.25 8.35 3h5cB1 ILE 204 HA -0.08 0.17 0.76 -0.75 4.18 4.27 3h5cB1 ILE 204 HB -0.01 0.10 0.04 -0.04 1.89 1.97 3h5cB1 ILE 204 HG12 -0.01 -0.01 -0.39 -0.04 1.49 1.04 3h5cB1 ILE 204 HG13 -0.00 -0.05 -0.28 -0.04 1.21 0.84 3h5cB1 ILE 204 HG23 -0.04 -0.02 -0.32 -0.04 0.93 0.50 3h5cB1 ILE 204 HD13 -0.05 -0.00 -0.42 -0.04 0.88 0.37 3h5cB1 THR 205 H -0.12 0.49 0.21 -0.55 8.28 8.31 3h5cB1 THR 205 HA -0.09 0.01 0.32 -0.75 4.39 3.88 3h5cB1 THR 205 HB -0.11 0.01 0.01 -0.04 4.32 4.18 3h5cB1 THR 205 HG23 -0.08 -0.02 -0.13 -0.04 1.22 0.95 3h5cB1 HIS 206 H -0.04 0.27 0.04 -0.55 8.41 8.13 3h5cB1 HIS 206 HA -0.10 0.15 0.68 -0.75 4.63 4.61 3h5cB1 HIS 206 HB2 -0.11 0.11 -0.25 -0.04 3.26 2.97 3h5cB1 HIS 206 HB3 -0.16 -0.05 -0.06 -0.04 3.20 2.88 3h5cB1 HIS 206 HD2 -0.08 0.06 0.07 -0.04 6.97 6.97 3h5cB1 HIS 206 HE1 -0.18 -0.03 -0.10 -0.04 7.75 7.40 3h5cB1 VAL 207 H -0.69 0.23 0.11 -0.55 8.24 7.34 3h5cB1 VAL 207 HA -0.14 0.24 1.17 -0.75 4.13 4.65 3h5cB1 VAL 207 HB -0.06 0.01 -0.06 -0.04 2.12 1.97 3h5cB1 VAL 207 HG13 -0.15 0.03 0.05 -0.04 0.97 0.86 3h5cB1 VAL 207 HG23 -0.02 -0.00 -0.27 -0.04 0.95 0.61 3h5cB1 HIS 208 H 0.08 0.61 0.25 -0.55 8.41 8.81 3h5cB1 HIS 208 HA 0.13 0.11 0.75 -0.75 4.63 4.86 3h5cB1 HIS 208 HB2 0.15 -0.06 0.24 -0.04 3.26 3.55 3h5cB1 HIS 208 HB3 0.22 0.00 -0.00 -0.04 3.20 3.38 3h5cB1 HIS 208 HD2 0.24 0.01 -0.03 -0.04 6.97 7.14 3h5cB1 HIS 208 HE1 0.30 0.02 -0.09 -0.04 7.75 7.94 3h5cB1 VAL 209 H 0.16 0.25 0.16 -0.55 8.24 8.25 3h5cB1 VAL 209 HA 0.20 0.07 0.90 -0.75 4.13 4.54 3h5cB1 VAL 209 HB 0.10 0.01 0.11 -0.04 2.12 2.30 3h5cB1 VAL 209 HG13 0.02 0.05 -0.05 -0.04 0.97 0.95 3h5cB1 VAL 209 HG23 0.02 0.01 -0.10 -0.04 0.95 0.85 3h5cB1 HIS 210 H 0.05 0.51 0.35 -0.55 8.41 8.77 3h5cB1 HIS 210 HA -0.37 -0.01 0.37 -0.75 4.63 3.87 3h5cB1 HIS 210 HB2 -1.09 0.12 0.18 -0.04 3.26 2.43 3h5cB1 HIS 210 HB3 -0.36 0.06 0.18 -0.04 3.20 3.04 3h5cB1 HIS 210 HD2 -2.39 0.03 -0.01 -0.04 6.97 4.55 3h5cB1 HIS 210 HE1 -0.12 0.07 -0.03 -0.04 7.75 7.62 3h5cB1 MET 211 H -0.61 0.09 0.20 -0.55 8.47 7.61 3h5cB1 MET 211 HA 0.03 0.22 0.44 -0.75 4.52 4.45 3h5cB1 MET 211 HB2 -0.04 0.01 0.05 -0.04 2.15 2.13 3h5cB1 MET 211 HB3 0.02 0.06 0.13 -0.04 2.03 2.20 3h5cB1 MET 211 HG2 0.00 0.05 0.05 -0.04 2.63 2.69 3h5cB1 MET 211 HG3 -0.16 -0.05 0.18 -0.04 2.56 2.48 3h5cB1 MET 211 HE3 -0.15 0.00 0.01 -0.04 2.10 1.92 3h5cB1 ARG 212 H 0.20 0.01 -0.24 -0.55 8.46 7.88 3h5cB1 ARG 212 HA 0.05 0.26 0.82 -0.75 4.34 4.71 3h5cB1 ARG 212 HB2 0.32 -0.07 0.03 -0.04 1.90 2.14 3h5cB1 ARG 212 HB3 0.11 -0.01 0.11 -0.04 1.80 1.97 3h5cB1 ARG 212 HG2 0.05 -0.02 -0.02 -0.04 1.67 1.64 3h5cB1 ARG 212 HG3 0.03 0.03 0.02 -0.04 1.67 1.71 3h5cB1 ARG 212 HD2 0.00 0.22 -0.43 -0.04 3.22 2.97 3h5cB1 ARG 212 HD3 -0.03 -0.09 -0.18 -0.04 3.22 2.88 3h5cB1 TYR 213 H 0.22 0.30 -0.44 -0.55 8.29 7.82 3h5cB1 TYR 213 HA -0.05 0.18 0.52 -0.75 4.56 4.46 3h5cB1 TYR 213 HB2 -0.05 0.09 0.13 -0.04 3.06 3.19 3h5cB1 TYR 213 HB3 0.01 0.16 0.09 -0.04 2.98 3.19 3h5cB1 TYR 213 HD2 -0.04 0.12 -0.36 -0.04 7.15 6.83 3h5cB1 TYR 213 HE2 -0.02 0.03 -0.23 -0.04 6.85 6.59 3h5cB1 ASP 214 H -0.18 0.61 0.17 -0.55 8.40 8.44 3h5cB1 ASP 214 HA -0.39 0.18 0.88 -0.75 4.63 4.54 3h5cB1 ASP 214 HB2 -0.12 0.14 -0.07 -0.04 2.71 2.62 3h5cB1 ASP 214 HB3 -0.12 -0.02 0.15 -0.04 2.70 2.68 3h5cB1 ALA 215 H -0.61 0.26 0.02 -0.55 8.40 7.52 3h5cB1 ALA 215 HA -0.20 0.06 0.29 -0.75 4.34 3.73 3h5cB1 ALA 215 HB3 -0.10 0.03 0.04 -0.04 1.41 1.33 3h5cB1 ASP 216 H -0.14 0.07 -0.11 -0.55 8.40 7.68 3h5cB1 ASP 216 HA -0.05 0.12 0.40 -0.75 4.63 4.35 3h5cB1 ASP 216 HB2 -0.07 -0.08 0.09 -0.04 2.71 2.60 3h5cB1 ASP 216 HB3 -0.04 0.07 -0.01 -0.04 2.70 2.68 3h5cB1 ALA 217 H -0.09 0.02 -0.20 -0.55 8.40 7.59 3h5cB1 ALA 217 HA -0.03 0.12 0.42 -0.75 4.34 4.09 3h5cB1 ALA 217 HB3 -0.05 -0.01 0.10 -0.04 1.41 1.41 3h5cB1 GLY 218 H -0.06 0.22 -0.82 -0.55 8.43 7.22 3h5cB1 GLY 218 HA2 0.03 -0.01 0.29 -0.51 4.01 3.80 3h5cB1 GLY 218 HA3 -0.00 0.06 0.38 -0.51 4.01 3.94 3h5cB1 GLU 219 H -0.04 0.19 -0.36 -0.55 8.60 7.84 3h5cB1 GLU 219 HA 0.01 0.14 0.84 -0.75 4.29 4.52 3h5cB1 GLU 219 HB2 -0.01 -0.04 0.01 -0.04 2.09 2.00 3h5cB1 GLU 219 HB3 -0.01 0.11 -0.04 -0.04 1.99 2.00 3h5cB1 GLU 219 HG2 -0.05 -0.06 0.02 -0.04 2.34 2.20 3h5cB1 GLU 219 HG3 -0.03 0.03 0.01 -0.04 2.34 2.30 3h5cB1 ASN 220 H 0.01 0.17 0.12 -0.55 8.53 8.29 3h5cB1 ASN 220 HA -0.16 0.05 0.24 -0.75 4.76 4.13 3h5cB1 ASN 220 HB2 -0.02 0.28 -0.19 -0.04 2.88 2.91 3h5cB1 ASN 220 HB3 -0.53 -0.10 0.04 -0.04 2.79 2.17 3h5cB1 ASN 220 HD21 -0.01 -0.02 -0.07 -0.04 7.03 6.89 3h5cB1 ASN 220 HD22 0.02 0.23 -0.18 -0.04 7.74 7.77 3h5cB1 ASP 221 H -0.02 0.18 -0.23 -0.55 8.40 7.78 3h5cB1 ASP 221 HA -0.31 0.07 0.39 -0.75 4.63 4.02 3h5cB1 ASP 221 HB2 0.10 0.14 -0.09 -0.04 2.71 2.82 3h5cB1 ASP 221 HB3 -0.04 0.06 0.18 -0.04 2.70 2.87 3h5cB1 LEU 222 H -0.38 0.50 0.31 -0.55 8.37 8.25 3h5cB1 LEU 222 HA -0.10 0.23 0.88 -0.75 4.35 4.60 3h5cB1 LEU 222 HB2 -0.54 -0.12 -0.51 -0.04 1.64 0.43 3h5cB1 LEU 222 HB3 -0.47 -0.02 -0.13 -0.04 1.64 0.97 3h5cB1 LEU 222 HG 0.17 0.05 -0.05 -0.04 1.64 1.78 3h5cB1 LEU 222 HD13 -0.07 0.01 -0.08 -0.04 0.93 0.75 3h5cB1 LEU 222 HD23 -0.51 -0.02 -0.14 -0.04 0.89 0.18 3h5cB1 SER 223 H 0.14 0.76 0.32 -0.55 8.46 9.13 3h5cB1 SER 223 HA 0.46 0.16 0.94 -0.75 4.49 5.29 3h5cB1 SER 223 HB2 0.07 0.02 -0.24 -0.04 3.95 3.77 3h5cB1 SER 223 HB3 0.13 0.08 -0.20 -0.04 3.93 3.90 3h5cB1 LEU 224 H 0.37 0.81 0.32 -0.55 8.37 9.32 3h5cB1 LEU 224 HA 0.15 0.21 0.99 -0.75 4.35 4.94 3h5cB1 LEU 224 HB2 0.04 0.02 0.14 -0.04 1.64 1.80 3h5cB1 LEU 224 HB3 0.19 0.00 -0.07 -0.04 1.64 1.73 3h5cB1 LEU 224 HG -0.28 -0.06 -0.26 -0.04 1.64 1.00 3h5cB1 LEU 224 HD13 -0.97 -0.00 -0.09 -0.04 0.93 -0.17 3h5cB1 LEU 224 HD23 -0.19 0.01 -0.11 -0.04 0.89 0.55 3h5cB1 LEU 225 H 0.15 0.50 0.29 -0.55 8.37 8.76 3h5cB1 LEU 225 HA 0.04 0.19 1.01 -0.75 4.35 4.84 3h5cB1 LEU 225 HB2 0.03 -0.05 0.09 -0.04 1.64 1.67 3h5cB1 LEU 225 HB3 -0.00 0.03 -0.13 -0.04 1.64 1.49 3h5cB1 LEU 225 HG 0.07 0.12 -0.22 -0.04 1.64 1.57 3h5cB1 LEU 225 HD13 0.04 -0.01 -0.23 -0.04 0.93 0.69 3h5cB1 LEU 225 HD23 0.04 0.02 -0.37 -0.04 0.89 0.54 3h5cB1 GLU 226 H -0.06 0.64 0.33 -0.55 8.60 8.96 3h5cB1 GLU 226 HA -0.82 0.21 0.73 -0.75 4.29 3.66 3h5cB1 GLU 226 HB2 -0.15 -0.01 0.07 -0.04 2.09 1.96 3h5cB1 GLU 226 HB3 -0.08 -0.05 0.27 -0.04 1.99 2.09 3h5cB1 GLU 226 HG2 -0.20 -0.07 -0.29 -0.04 2.34 1.74 3h5cB1 GLU 226 HG3 -0.38 0.12 -0.03 -0.04 2.34 2.01 3h5cB1 LEU 227 H -0.36 0.67 0.28 -0.55 8.37 8.41 3h5cB1 LEU 227 HA -0.13 0.10 0.57 -0.75 4.35 4.13 3h5cB1 LEU 227 HB2 -0.10 -0.01 0.04 -0.04 1.64 1.53 3h5cB1 LEU 227 HB3 -0.05 0.02 0.01 -0.04 1.64 1.58 3h5cB1 LEU 227 HG -0.11 0.04 -0.29 -0.04 1.64 1.24 3h5cB1 LEU 227 HD13 -0.00 -0.01 -0.17 -0.04 0.93 0.70 3h5cB1 LEU 227 HD23 -0.04 -0.02 -0.25 -0.04 0.89 0.55 3h5cB1 GLU 228 H -0.18 0.48 0.27 -0.55 8.60 8.62 3h5cB1 GLU 228 HA -0.43 0.03 0.41 -0.75 4.29 3.54 3h5cB1 GLU 228 HB2 -0.31 0.05 0.11 -0.04 2.09 1.89 3h5cB1 GLU 228 HB3 -0.43 -0.09 0.17 -0.04 1.99 1.60 3h5cB1 GLU 228 HG2 -1.89 0.02 -0.12 -0.04 2.34 0.31 3h5cB1 GLU 228 HG3 -0.64 -0.01 0.04 -0.04 2.34 1.69 3h5cB1 TRP 229 H -0.06 0.09 -0.06 -0.55 7.97 7.40 3h5cB1 TRP 229 HA -0.02 0.22 0.85 -0.75 4.62 4.91 3h5cB1 TRP 229 HB2 -0.02 -0.03 0.00 -0.04 3.23 3.14 3h5cB1 TRP 229 HB3 -0.01 0.07 0.07 -0.04 3.23 3.31 3h5cB1 TRP 229 HD1 -0.02 -0.00 -0.00 -0.04 7.22 7.16 3h5cB1 TRP 229 HE1 -0.01 -0.02 -0.03 -0.04 10.20 10.10 3h5cB1 TRP 229 HE3 -0.01 0.03 0.13 -0.04 7.59 7.70 3h5cB1 TRP 229 HZ2 -0.01 -0.04 -0.01 -0.04 7.44 7.34 3h5cB1 TRP 229 HZ3 -0.01 -0.03 0.04 -0.04 7.13 7.09 3h5cB1 TRP 229 HH2 -0.01 -0.04 0.01 -0.04 7.19 7.11 3h5cB1 PRO 230 HA 0.07 0.16 0.43 -0.51 4.44 4.59 3h5cB1 PRO 230 HB2 0.08 0.00 -0.13 -0.04 2.28 2.20 3h5cB1 PRO 230 HB3 0.07 -0.03 -0.03 -0.04 2.02 1.99 3h5cB1 PRO 230 HG2 0.12 0.02 0.03 -0.04 2.03 2.15 3h5cB1 PRO 230 HG3 0.11 0.04 -0.01 -0.04 2.03 2.13 3h5cB1 PRO 230 HD2 0.29 0.07 0.17 -0.04 3.68 4.17 3h5cB1 PRO 230 HD3 0.34 0.20 0.17 -0.04 3.65 4.31 3h5cB1 ILE 231 H 0.05 0.68 0.30 -0.55 8.25 8.74 3h5cB1 ILE 231 HA 0.06 0.08 0.58 -0.75 4.18 4.14 3h5cB1 ILE 231 HB 0.04 0.02 0.13 -0.04 1.89 2.03 3h5cB1 ILE 231 HG12 0.04 0.00 -0.11 -0.04 1.49 1.38 3h5cB1 ILE 231 HG13 0.04 0.08 -0.05 -0.04 1.21 1.24 3h5cB1 ILE 231 HG23 0.03 -0.04 -0.49 -0.04 0.93 0.40 3h5cB1 ILE 231 HD13 0.03 -0.01 -0.19 -0.04 0.88 0.67 3h5cB1 GLN 232 H 0.04 0.19 0.08 -0.55 8.47 8.23 3h5cB1 GLN 232 HA 0.02 0.11 0.43 -0.75 4.36 4.16 3h5cB1 GLN 232 HB2 0.02 -0.05 0.24 -0.04 2.15 2.32 3h5cB1 GLN 232 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 3h5cB1 GLN 232 HG2 0.01 0.08 0.01 -0.04 2.40 2.46 3h5cB1 GLN 232 HG3 -0.01 0.01 0.07 -0.04 2.39 2.43 3h5cB1 GLN 232 HE21 -0.06 -0.02 0.01 -0.04 6.97 6.86 3h5cB1 GLN 232 HE22 -0.07 0.02 0.01 -0.04 7.69 7.62 3h5cB1 CYS 233 H 0.03 0.40 0.30 -0.55 8.50 8.67 3h5cB1 CYS 233 HA 0.04 0.02 0.61 -0.75 4.58 4.49 3h5cB1 CYS 233 HB2 0.02 0.00 0.22 -0.04 2.97 3.17 3h5cB1 CYS 233 HB3 0.02 0.03 -0.07 -0.04 2.97 2.90 3h5cB1 PRO 234 HA 0.03 0.21 0.42 -0.51 4.44 4.59 3h5cB1 PRO 234 HB2 0.07 0.03 -0.01 -0.04 2.28 2.34 3h5cB1 PRO 234 HB3 0.04 -0.01 0.12 -0.04 2.02 2.13 3h5cB1 PRO 234 HG2 0.03 -0.01 0.10 -0.04 2.03 2.12 3h5cB1 PRO 234 HG3 0.02 0.08 0.09 -0.04 2.03 2.18 3h5cB1 PRO 234 HD2 0.03 0.02 0.24 -0.04 3.68 3.94 3h5cB1 PRO 234 HD3 0.02 0.20 0.59 -0.04 3.65 4.41 3h5cB1 GLY 235 H 0.06 0.14 -0.07 -0.55 8.43 8.01 3h5cB1 GLY 235 HA2 0.11 0.03 0.39 -0.51 4.01 4.03 3h5cB1 GLY 235 HA3 0.06 0.01 0.36 -0.51 4.01 3.92 3h5cB1 ALA 236 H 0.07 0.76 0.19 -0.55 8.40 8.87 3h5cB1 ALA 236 HA 0.12 0.14 0.30 -0.75 4.34 4.14 3h5cB1 ALA 236 HB3 0.05 -0.05 -0.01 -0.04 1.41 1.36 3h5cB1 GLY 237 H 0.07 0.16 -0.55 -0.55 8.43 7.57 3h5cB1 GLY 237 HA2 -0.42 0.06 0.25 -0.51 4.01 3.39 3h5cB1 GLY 237 HA3 -0.08 0.09 0.29 -0.51 4.01 3.81 3h5cB1 LEU 238 H -0.15 0.44 -0.15 -0.55 8.37 7.96 3h5cB1 LEU 238 HA 0.01 0.08 0.52 -0.75 4.35 4.20 3h5cB1 LEU 238 HB2 -0.08 0.18 -0.31 -0.04 1.64 1.39 3h5cB1 LEU 238 HB3 -0.08 -0.08 -0.15 -0.04 1.64 1.28 3h5cB1 LEU 238 HG 0.13 0.16 -0.22 -0.04 1.64 1.67 3h5cB1 LEU 238 HD13 0.03 -0.07 0.09 -0.04 0.93 0.93 3h5cB1 LEU 238 HD23 0.12 -0.08 -0.11 -0.04 0.89 0.78 3h5cB1 PRO 239 HA 0.10 0.15 0.28 -0.51 4.44 4.46 3h5cB1 PRO 239 HB2 0.00 0.25 -0.27 -0.04 2.28 2.22 3h5cB1 PRO 239 HB3 0.02 -0.11 -0.48 -0.04 2.02 1.42 3h5cB1 PRO 239 HG2 0.03 -0.02 -0.14 -0.04 2.03 1.86 3h5cB1 PRO 239 HG3 0.02 -0.03 -0.09 -0.04 2.03 1.89 3h5cB1 PRO 239 HD2 0.03 0.04 0.13 -0.04 3.68 3.84 3h5cB1 PRO 239 HD3 0.03 0.15 -0.06 -0.04 3.65 3.73 3h5cB1 VAL 240 H -0.03 0.47 0.26 -0.55 8.24 8.39 3h5cB1 VAL 240 HA -0.53 0.07 0.69 -0.75 4.13 3.61 3h5cB1 VAL 240 HB -1.04 -0.05 0.10 -0.04 2.12 1.08 3h5cB1 VAL 240 HG13 -0.23 0.06 -0.13 -0.04 0.97 0.63 3h5cB1 VAL 240 HG23 -1.08 -0.00 -0.03 -0.04 0.95 -0.21 3h5cB1 CYS 241 H -0.41 0.42 0.28 -0.55 8.50 8.24 3h5cB1 CYS 241 HA -0.07 0.10 0.60 -0.75 4.58 4.45 3h5cB1 CYS 241 HB2 -0.77 0.41 0.22 -0.04 2.97 2.79 3h5cB1 CYS 241 HB3 -0.20 -0.09 -0.09 -0.04 2.97 2.55 3h5cB1 THR 242 H 0.07 0.16 0.20 -0.55 8.28 8.16 3h5cB1 THR 242 HA 0.14 0.23 0.93 -0.75 4.39 4.93 3h5cB1 THR 242 HB -0.03 0.04 0.02 -0.04 4.32 4.31 3h5cB1 THR 242 HG23 0.04 -0.01 0.11 -0.04 1.22 1.32 3h5cB1 PRO 243 HA 0.20 0.05 0.36 -0.51 4.44 4.53 3h5cB1 PRO 243 HB2 0.17 0.04 -0.15 -0.04 2.28 2.29 3h5cB1 PRO 243 HB3 0.13 0.03 -0.08 -0.04 2.02 2.06 3h5cB1 PRO 243 HG2 0.15 -0.00 -0.05 -0.04 2.03 2.08 3h5cB1 PRO 243 HG3 0.25 0.04 -0.17 -0.04 2.03 2.10 3h5cB1 PRO 243 HD2 0.19 0.04 0.05 -0.04 3.68 3.92 3h5cB1 PRO 243 HD3 0.20 0.24 0.28 -0.04 3.65 4.32 3h5cB1 GLU 244 H -0.36 0.10 0.10 -0.55 8.60 7.90 3h5cB1 GLU 244 HA -0.19 0.14 0.65 -0.75 4.29 4.13 3h5cB1 GLU 244 HB2 -0.92 0.10 0.09 -0.04 2.09 1.32 3h5cB1 GLU 244 HB3 -0.46 -0.07 0.09 -0.04 1.99 1.51 3h5cB1 GLU 244 HG2 -0.18 -0.05 0.11 -0.04 2.34 2.18 3h5cB1 GLU 244 HG3 -0.30 0.10 0.02 -0.04 2.34 2.13 3h5cB1 LYS 245 H -0.07 0.17 0.18 -0.55 8.42 8.14 3h5cB1 LYS 245 HA -0.01 0.11 0.27 -0.75 4.32 3.93 3h5cB1 LYS 245 HB2 -0.05 0.18 0.21 -0.04 1.87 2.17 3h5cB1 LYS 245 HB3 -0.05 -0.11 0.18 -0.04 1.79 1.77 3h5cB1 LYS 245 HG2 -0.02 -0.02 -0.34 -0.04 1.46 1.04 3h5cB1 LYS 245 HG3 -0.04 0.01 -0.08 -0.04 1.46 1.31 3h5cB1 LYS 245 HD2 -0.04 0.02 -0.03 -0.04 1.69 1.60 3h5cB1 LYS 245 HD3 -0.06 0.03 0.03 -0.04 1.68 1.64 3h5cB1 LYS 245 HE2 -0.05 -0.06 0.03 -0.04 2.99 2.88 3h5cB1 LYS 245 HE3 -0.03 -0.00 -0.03 -0.04 2.99 2.88 3h5cB1 ASP 246 H -0.04 0.10 -0.06 -0.55 8.40 7.85 3h5cB1 ASP 246 HA 0.02 0.11 0.28 -0.75 4.63 4.29 3h5cB1 ASP 246 HB2 -0.07 -0.04 0.11 -0.04 2.71 2.67 3h5cB1 ASP 246 HB3 -0.19 0.07 -0.03 -0.04 2.70 2.51 3h5cB1 PHE 247 H 0.11 0.07 -0.14 -0.55 8.34 7.82 3h5cB1 PHE 247 HA -0.10 0.06 0.47 -0.75 4.62 4.30 3h5cB1 PHE 247 HB2 0.03 -0.01 0.12 -0.04 3.15 3.25 3h5cB1 PHE 247 HB3 -0.04 0.02 0.09 -0.04 3.06 3.08 3h5cB1 PHE 247 HD2 -0.18 -0.01 -0.05 -0.04 7.28 7.00 3h5cB1 PHE 247 HE2 -0.96 0.08 -0.09 -0.04 7.38 6.37 3h5cB1 PHE 247 HZ -1.01 0.05 -0.09 -0.04 7.32 6.22 3h5cB1 ALA 248 H 0.11 0.57 -0.27 -0.55 8.40 8.26 3h5cB1 ALA 248 HA -0.29 0.01 0.38 -0.75 4.34 3.68 3h5cB1 ALA 248 HB3 0.03 0.02 -0.01 -0.04 1.41 1.41 3h5cB1 GLU 249 H -0.03 0.38 -0.32 -0.55 8.60 8.09 3h5cB1 GLU 249 HA -0.16 0.12 0.87 -0.75 4.29 4.36 3h5cB1 GLU 249 HB2 0.06 0.02 0.03 -0.04 2.09 2.16 3h5cB1 GLU 249 HB3 -0.12 -0.03 0.12 -0.04 1.99 1.92 3h5cB1 GLU 249 HG2 -0.12 -0.03 -0.17 -0.04 2.34 1.99 3h5cB1 GLU 249 HG3 -0.04 0.32 -0.02 -0.04 2.34 2.56 3h5cB1 HIS 250 H -0.06 0.16 -0.08 -0.55 8.41 7.87 3h5cB1 HIS 250 HA -0.13 0.22 1.05 -0.75 4.63 5.02 3h5cB1 HIS 250 HB2 -0.13 0.12 0.09 -0.04 3.26 3.30 3h5cB1 HIS 250 HB3 -0.14 -0.03 -0.01 -0.04 3.20 2.98 3h5cB1 HIS 250 HD2 -0.10 -0.01 0.02 -0.04 6.97 6.84 3h5cB1 HIS 250 HE1 -0.06 -0.04 -0.04 -0.04 7.75 7.57 3h5cB1 LEU 251 H -0.27 0.28 0.22 -0.55 8.37 8.05 3h5cB1 LEU 251 HA -0.15 0.24 1.01 -0.75 4.35 4.70 3h5cB1 LEU 251 HB2 -0.16 0.07 0.12 -0.04 1.64 1.63 3h5cB1 LEU 251 HB3 -0.15 -0.05 -0.03 -0.04 1.64 1.37 3h5cB1 LEU 251 HG -0.47 -0.05 0.11 -0.04 1.64 1.19 3h5cB1 LEU 251 HD13 -1.07 0.01 -0.15 -0.04 0.93 -0.32 3h5cB1 LEU 251 HD23 -0.12 0.01 -0.03 -0.04 0.89 0.71 3h5cB1 LEU 252 H -0.42 0.14 0.10 -0.55 8.37 7.64 3h5cB1 LEU 252 HA -0.22 0.21 0.75 -0.75 4.35 4.33 3h5cB1 LEU 252 HB2 -0.33 0.02 0.25 -0.04 1.64 1.53 3h5cB1 LEU 252 HB3 -0.16 0.03 -0.04 -0.04 1.64 1.42 3h5cB1 LEU 252 HG -1.15 -0.00 -0.11 -0.04 1.64 0.34 3h5cB1 LEU 252 HD13 -0.11 -0.01 -0.10 -0.04 0.93 0.66 3h5cB1 LEU 252 HD23 -0.20 0.01 -0.18 -0.04 0.89 0.49 3h5cB1 ILE 253 H -0.18 0.36 0.07 -0.55 8.25 7.95 3h5cB1 ILE 253 HA -0.07 0.08 0.25 -0.75 4.18 3.69 3h5cB1 ILE 253 HB -0.21 0.04 0.13 -0.04 1.89 1.80 3h5cB1 ILE 253 HG12 -0.12 -0.06 -0.02 -0.04 1.49 1.25 3h5cB1 ILE 253 HG13 -0.16 0.25 0.18 -0.04 1.21 1.44 3h5cB1 ILE 253 HG23 -0.24 -0.02 -0.12 -0.04 0.93 0.51 3h5cB1 ILE 253 HD13 -0.51 -0.03 -0.03 -0.04 0.88 0.27 3h5cB1 PRO 254 HA -0.07 0.06 0.46 -0.51 4.44 4.38 3h5cB1 PRO 254 HB2 -0.10 0.08 -0.15 -0.04 2.28 2.06 3h5cB1 PRO 254 HB3 -0.11 -0.03 0.02 -0.04 2.02 1.85 3h5cB1 PRO 254 HG2 -0.18 0.15 -0.24 -0.04 2.03 1.72 3h5cB1 PRO 254 HG3 -0.18 0.07 -0.09 -0.04 2.03 1.79 3h5cB1 PRO 254 HD2 -0.15 0.03 -0.73 -0.04 3.68 2.78 3h5cB1 PRO 254 HD3 -0.17 -0.03 -0.19 -0.04 3.65 3.22 3h5cB1 ARG 255 H -0.09 0.15 -0.57 -0.55 8.46 7.40 3h5cB1 ARG 255 HA -0.04 0.10 0.50 -0.75 4.34 4.14 3h5cB1 ARG 255 HB2 -0.08 0.46 0.08 -0.04 1.90 2.32 3h5cB1 ARG 255 HB3 -0.04 -0.07 0.10 -0.04 1.80 1.74 3h5cB1 ARG 255 HG2 -0.06 -0.04 -0.13 -0.04 1.67 1.40 3h5cB1 ARG 255 HG3 -0.09 0.07 -0.04 -0.04 1.67 1.57 3h5cB1 ARG 255 HD2 -0.04 -0.06 -0.00 -0.04 3.22 3.08 3h5cB1 ARG 255 HD3 -0.06 -0.06 0.02 -0.04 3.22 3.07 3h5cB1 THR 256 H -0.04 0.41 -0.09 -0.55 8.28 8.01 3h5cB1 THR 256 HA -0.01 0.08 0.85 -0.75 4.39 4.56 3h5cB1 THR 256 HB -0.01 -0.05 0.20 -0.04 4.32 4.41 3h5cB1 THR 256 HG23 -0.03 -0.01 -0.12 -0.04 1.22 1.02 3h5cB1 ARG 257 H 0.02 0.06 0.20 -0.55 8.46 8.19 3h5cB1 ARG 257 HA 0.05 0.18 0.83 -0.75 4.34 4.65 3h5cB1 ARG 257 HB2 0.05 -0.07 0.18 -0.04 1.90 2.02 3h5cB1 ARG 257 HB3 0.07 0.03 0.11 -0.04 1.80 1.97 3h5cB1 ARG 257 HG2 0.05 0.07 -0.03 -0.04 1.67 1.72 3h5cB1 ARG 257 HG3 0.03 -0.02 0.02 -0.04 1.67 1.65 3h5cB1 ARG 257 HD2 0.05 -0.02 0.02 -0.04 3.22 3.23 3h5cB1 ARG 257 HD3 0.04 -0.01 -0.03 -0.04 3.22 3.19 3h5cB1 GLY 258 H 0.09 0.49 0.43 -0.55 8.43 8.90 3h5cB1 GLY 258 HA2 0.22 0.14 1.06 -0.51 4.01 4.92 3h5cB1 GLY 258 HA3 0.15 0.00 0.37 -0.51 4.01 4.02 3h5cB1 LEU 259 H 0.25 0.43 0.37 -0.55 8.37 8.88 3h5cB1 LEU 259 HA 0.08 0.36 1.09 -0.75 4.35 5.14 3h5cB1 LEU 259 HB2 0.05 -0.12 -0.09 -0.04 1.64 1.44 3h5cB1 LEU 259 HB3 0.14 0.02 -0.12 -0.04 1.64 1.64 3h5cB1 LEU 259 HG -0.03 -0.05 -0.17 -0.04 1.64 1.35 3h5cB1 LEU 259 HD13 -0.07 0.01 -0.05 -0.04 0.93 0.78 3h5cB1 LEU 259 HD23 0.05 -0.01 0.10 -0.04 0.89 0.99 3h5cB1 LEU 260 H 0.01 0.78 0.26 -0.55 8.37 8.87 3h5cB1 LEU 260 HA -0.06 0.21 0.71 -0.75 4.35 4.46 3h5cB1 LEU 260 HB2 -0.07 0.04 0.02 -0.04 1.64 1.58 3h5cB1 LEU 260 HB3 -0.22 -0.01 0.16 -0.04 1.64 1.53 3h5cB1 LEU 260 HG -0.14 -0.08 -0.23 -0.04 1.64 1.15 3h5cB1 LEU 260 HD13 -0.30 -0.00 -0.14 -0.04 0.93 0.44 3h5cB1 LEU 260 HD23 -0.41 0.06 -0.34 -0.04 0.89 0.16 3h5cB1 SER 261 H -0.04 0.37 0.27 -0.55 8.46 8.51 3h5cB1 SER 261 HA -0.10 0.14 0.67 -0.75 4.49 4.45 3h5cB1 SER 261 HB2 -0.20 -0.03 -0.05 -0.04 3.95 3.64 3h5cB1 SER 261 HB3 -0.10 -0.05 -0.02 -0.04 3.93 3.72 3h5cB1 GLY 262 H -0.19 0.39 0.17 -0.55 8.43 8.25 3h5cB1 GLY 262 HA2 -0.58 0.04 0.38 -0.51 4.01 3.34 3h5cB1 GLY 262 HA3 -0.01 0.07 0.39 -0.51 4.01 3.95 3h5cB1 TRP 263 H 0.39 0.33 0.17 -0.55 7.97 8.32 3h5cB1 TRP 263 HA 0.06 0.11 0.74 -0.75 4.62 4.78 3h5cB1 TRP 263 HB2 0.09 0.08 -0.08 -0.04 3.23 3.28 3h5cB1 TRP 263 HB3 0.06 0.06 0.10 -0.04 3.23 3.40 3h5cB1 TRP 263 HD1 0.12 -0.03 -0.06 -0.04 7.22 7.21 3h5cB1 TRP 263 HE1 0.06 0.03 -0.11 -0.04 10.20 10.14 3h5cB1 TRP 263 HE3 0.04 0.00 -0.33 -0.04 7.59 7.26 3h5cB1 TRP 263 HZ2 0.05 0.03 -0.27 -0.04 7.44 7.21 3h5cB1 TRP 263 HZ3 0.07 0.01 -0.23 -0.04 7.13 6.93 3h5cB1 TRP 263 HH2 0.12 0.03 -0.16 -0.04 7.19 7.15 3h5cB1 ALA 264 H 0.19 0.15 0.21 -0.55 8.40 8.40 3h5cB1 ALA 264 HA 0.19 0.13 0.91 -0.75 4.34 4.82 3h5cB1 ALA 264 HB3 0.04 0.01 0.11 -0.04 1.41 1.53 3h5cB1 ARG 265 H 0.22 0.33 0.34 -0.55 8.46 8.79 3h5cB1 ARG 265 HA -0.08 -0.20 0.76 -0.75 4.34 4.07 3h5cB1 ASN 266 H -0.37 0.14 0.10 -0.55 8.53 7.85 3h5cB1 ASN 266 HA -0.30 0.01 0.52 -0.75 4.76 4.24 3h5cB1 GLY 267 H -0.07 0.37 0.23 -0.55 8.43 8.41 3h5cB1 GLY 267 HA2 -0.05 0.05 0.46 -0.51 4.01 3.96 3h5cB1 GLY 267 HA3 -0.04 0.07 0.33 -0.51 4.01 3.86 3h5cB1 THR 268 H -0.02 0.33 0.25 -0.55 8.28 8.28 3h5cB1 THR 268 HA 0.01 0.11 0.41 -0.75 4.39 4.18 3h5cB1 ASP 269 H 0.00 0.18 0.10 -0.55 8.40 8.13 3h5cB1 ASP 269 HA -0.01 0.25 0.91 -0.75 4.63 5.02 3h5cB1 LEU 270 H -0.02 0.08 -0.29 -0.55 8.37 7.59 3h5cB1 LEU 270 HA -0.02 0.02 0.26 -0.75 4.35 3.85 3h5cB1 GLY 271 H -0.03 0.08 0.01 -0.55 8.43 7.96 3h5cB1 GLY 271 HA2 -0.08 0.18 0.36 -0.51 4.01 3.96 3h5cB1 GLY 271 HA3 -0.06 0.08 0.20 -0.51 4.01 3.72 3h5cB1 ASN 272 H -0.18 0.25 0.02 -0.55 8.53 8.08 3h5cB1 ASN 272 HA 0.06 0.16 0.86 -0.75 4.76 5.09 3h5cB1 SER 273 H 0.16 0.23 -0.06 -0.55 8.46 8.24 3h5cB1 SER 273 HA 0.06 0.17 0.76 -0.75 4.49 4.72 3h5cB1 SER 273 HB2 0.04 0.04 -0.02 -0.04 3.95 3.96 3h5cB1 SER 273 HB3 0.03 0.00 -0.06 -0.04 3.93 3.86 3h5cB1 LEU 274 H 0.04 0.24 0.01 -0.55 8.37 8.11 3h5cB1 LEU 274 HA -0.38 0.24 0.56 -0.75 4.35 4.01 3h5cB1 LEU 274 HB2 -0.33 0.07 0.04 -0.04 1.64 1.38 3h5cB1 LEU 274 HB3 -0.19 -0.19 0.15 -0.04 1.64 1.37 3h5cB1 LEU 274 HG -0.39 -0.05 -0.19 -0.04 1.64 0.97 3h5cB1 LEU 274 HD13 -1.58 0.16 -0.05 -0.04 0.93 -0.57 3h5cB1 LEU 274 HD23 -0.32 -0.03 -0.06 -0.04 0.89 0.44 3h5cB1 THR 275 H -0.14 0.49 0.33 -0.55 8.28 8.41 3h5cB1 THR 275 HA -0.05 0.06 0.96 -0.75 4.39 4.61 3h5cB1 THR 275 HB -0.02 0.07 0.02 -0.04 4.32 4.35 3h5cB1 THR 275 HG23 0.00 0.06 -0.08 -0.04 1.22 1.16 3h5cB1 THR 276 H -0.03 0.09 0.13 -0.55 8.28 7.92 3h5cB1 THR 276 HA 0.00 0.29 0.63 -0.75 4.39 4.56 3h5cB1 THR 276 HB -0.03 -0.08 -0.04 -0.04 4.32 4.13 3h5cB1 THR 276 HG23 -0.11 -0.01 -0.14 -0.04 1.22 0.91 3h5cB1 ARG 277 H 0.03 0.03 0.01 -0.55 8.46 7.97 3h5cB1 ARG 277 HA 0.05 0.11 0.57 -0.75 4.34 4.32 3h5cB1 ARG 277 HB2 0.17 0.04 -0.53 -0.04 1.90 1.53 3h5cB1 ARG 277 HB3 0.11 -0.01 -0.07 -0.04 1.80 1.79 3h5cB1 ARG 277 HG2 0.08 0.01 0.03 -0.04 1.67 1.75 3h5cB1 ARG 277 HG3 0.06 0.02 0.19 -0.04 1.67 1.90 3h5cB1 ARG 277 HD2 0.12 0.04 -0.14 -0.04 3.22 3.19 3h5cB1 ARG 277 HD3 0.11 -0.03 -0.06 -0.04 3.22 3.20 3h5cB1 PRO 278 HA 0.08 0.22 0.67 -0.51 4.44 4.90 3h5cB1 PRO 278 HB2 0.06 0.02 0.07 -0.04 2.28 2.38 3h5cB1 PRO 278 HB3 0.07 0.03 0.12 -0.04 2.02 2.20 3h5cB1 PRO 278 HG2 0.05 0.03 0.09 -0.04 2.03 2.16 3h5cB1 PRO 278 HG3 0.06 0.03 0.07 -0.04 2.03 2.15 3h5cB1 PRO 278 HD2 0.05 0.12 0.24 -0.04 3.68 4.05 3h5cB1 PRO 278 HD3 0.05 0.12 0.19 -0.04 3.65 3.97 3h5cB1 VAL 279 H 0.07 0.68 0.51 -0.55 8.24 8.95 3h5cB1 VAL 279 HA 0.06 0.36 0.80 -0.75 4.13 4.59 3h5cB1 VAL 279 HB 0.04 -0.11 0.05 -0.04 2.12 2.07 3h5cB1 VAL 279 HG13 0.03 0.02 -0.31 -0.04 0.97 0.67 3h5cB1 VAL 279 HG23 0.05 -0.01 -0.16 -0.04 0.95 0.79 3h5cB1 THR 280 H 0.05 0.29 0.34 -0.55 8.28 8.42 3h5cB1 THR 280 HA 0.06 0.23 1.01 -0.75 4.39 4.94 3h5cB1 THR 280 HB 0.04 0.11 0.04 -0.04 4.32 4.47 3h5cB1 THR 280 HG23 0.03 0.01 -0.04 -0.04 1.22 1.18 3h5cB1 LEU 281 H 0.05 0.25 0.17 -0.55 8.37 8.29 3h5cB1 LEU 281 HA 0.13 0.18 0.52 -0.75 4.35 4.43 3h5cB1 LEU 281 HB2 0.02 0.22 0.16 -0.04 1.64 2.00 3h5cB1 LEU 281 HB3 0.02 -0.08 -0.04 -0.04 1.64 1.51 3h5cB1 LEU 281 HG 0.02 -0.00 -0.01 -0.04 1.64 1.61 3h5cB1 LEU 281 HD13 -0.06 -0.01 -0.15 -0.04 0.93 0.67 3h5cB1 LEU 281 HD23 0.10 -0.04 -0.05 -0.04 0.89 0.86 3h5cB1 VAL 282 H 0.09 0.52 0.19 -0.55 8.24 8.49 3h5cB1 VAL 282 HA 0.03 0.15 0.82 -0.75 4.13 4.39 3h5cB1 VAL 282 HB 0.03 -0.06 -0.08 -0.04 2.12 1.96 3h5cB1 VAL 282 HG13 0.02 0.01 -0.17 -0.04 0.97 0.78 3h5cB1 VAL 282 HG23 0.03 0.04 -0.27 -0.04 0.95 0.71 3h5cB1 GLU 283 H 0.02 0.18 0.05 -0.55 8.60 8.30 3h5cB1 GLU 283 HA 0.01 0.09 0.45 -0.75 4.29 4.09 3h5cB1 GLU 283 HB2 0.01 -0.17 0.12 -0.04 2.09 2.01 3h5cB1 GLU 283 HB3 -0.00 0.07 0.11 -0.04 1.99 2.13 3h5cB1 GLU 283 HG2 0.01 -0.01 0.16 -0.04 2.34 2.45 3h5cB1 GLU 283 HG3 0.01 0.00 0.09 -0.04 2.34 2.40 3h5cB1 GLY 284 H 0.01 0.20 0.24 -0.55 8.43 8.35 3h5cB1 GLY 284 HA2 0.02 0.08 0.25 -0.51 4.01 3.85 3h5cB1 GLY 284 HA3 0.01 0.11 0.36 -0.51 4.01 3.99 3h5cB1 GLU 285 H 0.00 0.02 -0.40 -0.55 8.60 7.67 3h5cB1 GLU 285 HA 0.00 0.09 0.43 -0.75 4.29 4.06 3h5cB1 GLU 286 H 0.01 0.12 -0.01 -0.55 8.60 8.17 3h5cB1 GLU 286 HA 0.01 0.03 0.42 -0.75 4.29 3.99 3h5cB1 GLU 286 HB2 0.02 0.04 0.01 -0.04 2.09 2.12 3h5cB1 GLU 286 HB3 0.02 0.01 0.05 -0.04 1.99 2.03 3h5cB1 GLU 286 HG2 0.01 0.01 0.07 -0.04 2.34 2.40 3h5cB1 GLU 286 HG3 0.01 -0.06 0.15 -0.04 2.34 2.40 3h5cB1 CYS 287 H 0.01 0.44 -0.25 -0.55 8.50 8.14 3h5cB1 CYS 287 HA -0.00 -0.02 0.18 -0.75 4.58 3.99 3h5cB1 CYS 287 HB2 0.01 -0.04 -0.19 -0.04 2.97 2.71 3h5cB1 CYS 287 HB3 0.01 0.08 -0.10 -0.04 2.97 2.91 3h5cB1 GLY 288 H 0.00 0.40 -0.63 -0.55 8.43 7.66 3h5cB1 GLY 288 HA2 -0.00 0.17 0.49 -0.51 4.01 4.16 3h5cB1 GLY 288 HA3 -0.00 0.03 0.40 -0.51 4.01 3.93 3h5cB1 GLN 289 H 0.00 0.25 0.11 -0.55 8.47 8.29 3h5cB1 GLN 289 HA 0.00 0.02 0.45 -0.75 4.36 4.08 3h5cB1 GLN 289 HB2 0.01 0.05 0.21 -0.04 2.15 2.38 3h5cB1 GLN 289 HB3 0.01 -0.00 -0.01 -0.04 2.02 1.98 3h5cB1 GLN 289 HG2 0.01 -0.02 0.04 -0.04 2.40 2.39 3h5cB1 GLN 289 HG3 0.00 -0.00 0.06 -0.04 2.39 2.41 3h5cB1 GLN 289 HE21 0.00 -0.00 0.01 -0.04 6.97 6.94 3h5cB1 GLN 289 HE22 0.00 -0.00 0.00 -0.04 7.69 7.65 3h5cB1 VAL 290 H 0.01 0.44 -0.11 -0.55 8.24 8.02 3h5cB1 VAL 290 HA 0.01 -0.04 0.18 -0.75 4.13 3.54 3h5cB1 VAL 290 HB -0.01 0.07 -0.07 -0.04 2.12 2.07 3h5cB1 VAL 290 HG13 0.00 -0.01 -0.05 -0.04 0.97 0.87 3h5cB1 VAL 290 HG23 0.02 0.04 -0.08 -0.04 0.95 0.89 3h5cB1 LEU 291 H -0.01 0.34 -0.57 -0.55 8.37 7.58 3h5cB1 LEU 291 HA -0.02 0.20 0.97 -0.75 4.35 4.75 3h5cB1 LEU 291 HB2 -0.02 0.14 0.01 -0.04 1.64 1.73 3h5cB1 LEU 291 HB3 -0.02 -0.04 -0.01 -0.04 1.64 1.53 3h5cB1 LEU 291 HG -0.06 -0.06 -0.33 -0.04 1.64 1.15 3h5cB1 LEU 291 HD13 -0.05 -0.02 -0.20 -0.04 0.93 0.63 3h5cB1 LEU 291 HD23 -0.05 0.10 -0.09 -0.04 0.89 0.80 3h5cB1 ASN 292 H -0.00 0.43 0.08 -0.55 8.53 8.49 3h5cB1 ASN 292 HA -0.00 -0.04 0.40 -0.75 4.76 4.36 3h5cB1 ASN 292 HB2 0.00 -0.01 -0.01 -0.04 2.88 2.82 3h5cB1 ASN 292 HB3 -0.00 0.15 0.17 -0.04 2.79 3.07 3h5cB1 ASN 292 HD21 0.00 -0.06 0.08 -0.04 7.03 7.01 3h5cB1 ASN 292 HD22 0.00 -0.01 0.11 -0.04 7.74 7.80 3h5cB1 VAL 293 H -0.01 0.50 0.11 -0.55 8.24 8.30 3h5cB1 VAL 293 HA -0.01 0.11 0.79 -0.75 4.13 4.27 3h5cB1 VAL 293 HB -0.02 -0.02 -0.14 -0.04 2.12 1.90 3h5cB1 VAL 293 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.76 3h5cB1 VAL 293 HG23 -0.01 0.10 -0.20 -0.04 0.95 0.79 3h5cB1 THR 294 H -0.01 0.19 0.12 -0.55 8.28 8.03 3h5cB1 THR 294 HA -0.01 0.13 0.86 -0.75 4.39 4.62 3h5cB1 THR 294 HB -0.01 0.02 0.01 -0.04 4.32 4.30 3h5cB1 THR 294 HG23 -0.01 0.00 0.10 -0.04 1.22 1.27 3h5cB1 VAL 295 H -0.00 0.18 0.10 -0.55 8.24 7.96 3h5cB1 VAL 295 HA -0.00 0.09 0.46 -0.75 4.13 3.92 3h5cB1 VAL 295 HB 0.01 -0.05 0.21 -0.04 2.12 2.25 3h5cB1 VAL 295 HG13 0.03 0.04 -0.09 -0.04 0.97 0.90 3h5cB1 VAL 295 HG23 0.00 0.01 -0.04 -0.04 0.95 0.87 3h5cB1 THR 296 H 0.00 0.20 0.19 -0.55 8.28 8.12 3h5cB1 THR 296 HA -0.01 0.11 0.41 -0.75 4.39 4.15 3h5cB1 THR 296 HB -0.01 -0.14 0.20 -0.04 4.32 4.33 3h5cB1 THR 296 HG23 -0.01 0.06 0.06 -0.04 1.22 1.29 3h5cB1 THR 297 H -0.02 0.13 0.17 -0.55 8.28 8.02 3h5cB1 THR 297 HA -0.01 0.23 0.45 -0.75 4.39 4.30 3h5cB1 THR 297 HB -0.02 0.00 0.13 -0.04 4.32 4.39 3h5cB1 THR 297 HG23 -0.05 -0.01 -0.06 -0.04 1.22 1.07 3h5cB1 ARG 298 H 0.00 0.01 -0.39 -0.55 8.46 7.53 3h5cB1 ARG 298 HA -0.01 0.26 0.94 -0.75 4.34 4.78 3h5cB1 ARG 298 HB2 0.01 -0.05 0.06 -0.04 1.90 1.88 3h5cB1 ARG 298 HB3 0.04 -0.01 0.20 -0.04 1.80 1.98 3h5cB1 ARG 298 HG2 -0.20 0.09 -0.03 -0.04 1.67 1.50 3h5cB1 ARG 298 HG3 -0.09 -0.07 -0.25 -0.04 1.67 1.22 3h5cB1 ARG 298 HD2 -0.10 -0.03 -0.03 -0.04 3.22 3.02 3h5cB1 ARG 298 HD3 -0.38 -0.02 -0.02 -0.04 3.22 2.75 3h5cB1 THR 299 H 0.05 0.45 -0.13 -0.55 8.28 8.10 3h5cB1 THR 299 HA 0.12 0.05 0.92 -0.75 4.39 4.73 3h5cB1 THR 299 HB -0.00 0.13 0.06 -0.04 4.32 4.47 3h5cB1 THR 299 HG23 0.02 -0.01 -0.09 -0.04 1.22 1.10 3h5cB1 TYR 300 H -0.06 0.49 0.27 -0.55 8.29 8.43 3h5cB1 TYR 300 HA -0.01 0.13 0.60 -0.75 4.56 4.52 3h5cB1 TYR 300 HB2 -0.01 -0.02 0.19 -0.04 3.06 3.17 3h5cB1 TYR 300 HB3 -0.01 0.06 -0.14 -0.04 2.98 2.84 3h5cB1 TYR 300 HD2 0.00 0.00 -0.16 -0.04 7.15 6.95 3h5cB1 TYR 300 HE2 0.02 0.03 -0.21 -0.04 6.85 6.65 3h5cB1 CYS 301 H 0.13 0.19 0.24 -0.55 8.50 8.51 3h5cB1 CYS 301 HA -0.16 0.37 1.25 -0.75 4.58 5.28 3h5cB1 CYS 301 HB2 0.01 -0.04 0.05 -0.04 2.97 2.94 3h5cB1 CYS 301 HB3 -0.04 0.07 0.09 -0.04 2.97 3.05 3h5cB1 GLU 302 H -0.08 0.52 0.42 -0.55 8.60 8.91 3h5cB1 GLU 302 HA 0.04 0.37 0.80 -0.75 4.29 4.75 3h5cB1 GLU 302 HB2 -0.06 -0.02 -0.06 -0.04 2.09 1.91 3h5cB1 GLU 302 HB3 0.01 -0.01 -0.00 -0.04 1.99 1.95 3h5cB1 GLU 302 HG2 -0.19 -0.10 -0.71 -0.04 2.34 1.30 3h5cB1 GLU 302 HG3 -0.10 -0.04 -0.26 -0.04 2.34 1.90 3h5cB1 ARG 303 H 0.04 0.25 0.34 -0.55 8.46 8.53 3h5cB1 ARG 303 HA 0.04 0.40 0.84 -0.75 4.34 4.87 3h5cB1 ARG 303 HB2 0.18 -0.10 0.03 -0.04 1.90 1.97 3h5cB1 ARG 303 HB3 0.07 0.01 -0.06 -0.04 1.80 1.78 3h5cB1 ARG 303 HG2 0.06 0.09 -0.10 -0.04 1.67 1.68 3h5cB1 ARG 303 HG3 0.07 -0.02 -0.10 -0.04 1.67 1.58 3h5cB1 ARG 303 HD2 0.11 -0.03 -0.11 -0.04 3.22 3.15 3h5cB1 ARG 303 HD3 0.08 -0.03 -0.10 -0.04 3.22 3.13 3h5cB1 SER 304 H 0.13 0.16 0.34 -0.55 8.46 8.54 3h5cB1 SER 304 HA 0.07 0.15 0.81 -0.75 4.49 4.77 3h5cB1 SER 304 HB2 0.07 -0.02 0.13 -0.04 3.95 4.09 3h5cB1 SER 304 HB3 0.07 0.19 -0.13 -0.04 3.93 4.01 3h5cB1 SER 305 H 0.16 0.05 0.20 -0.55 8.46 8.33 3h5cB1 SER 305 HA 0.02 -0.04 0.30 -0.75 4.49 4.02 3h5cB1 SER 305 HB2 -0.01 -0.04 -0.15 -0.04 3.95 3.70 3h5cB1 SER 305 HB3 0.01 0.27 0.15 -0.04 3.93 4.33 3h5cB1 VAL 306 H 0.07 0.13 -0.77 -0.55 8.24 7.12 3h5cB1 VAL 306 HA 0.04 0.09 0.67 -0.75 4.13 4.17 3h5cB1 ALA 307 H 0.04 0.22 -0.01 -0.55 8.40 8.10 3h5cB1 ALA 307 HA 0.09 0.04 0.21 -0.75 4.34 3.93 3h5cB1 ALA 307 HB3 0.05 0.00 0.08 -0.04 1.41 1.50 3h5cB1 ALA 308 H 0.06 0.60 -0.01 -0.55 8.40 8.51 3h5cB1 ALA 308 HA 0.01 0.13 0.83 -0.75 4.34 4.55 3h5cB1 ALA 308 HB3 -0.06 0.01 -0.14 -0.04 1.41 1.18 3h5cB1 MET 309 H 0.04 0.16 0.05 -0.55 8.47 8.17 3h5cB1 MET 309 HA 0.10 0.19 0.72 -0.75 4.52 4.78 3h5cB1 MET 309 HB2 0.11 -0.04 0.25 -0.04 2.15 2.43 3h5cB1 MET 309 HB3 0.19 0.05 0.12 -0.04 2.03 2.35 3h5cB1 MET 309 HG2 0.07 -0.05 -0.06 -0.04 2.63 2.55 3h5cB1 MET 309 HG3 0.10 0.02 0.04 -0.04 2.56 2.67 3h5cB1 MET 309 HE3 0.06 -0.01 -0.04 -0.04 2.10 2.07 3h5cB1 HIS 310 H 0.19 0.36 0.01 -0.55 8.41 8.42 3h5cB1 HIS 310 HA 0.14 0.02 0.31 -0.75 4.63 4.34 3h5cB1 HIS 310 HB2 0.04 0.05 0.07 -0.04 3.26 3.38 3h5cB1 HIS 310 HB3 0.05 0.07 0.14 -0.04 3.20 3.43 3h5cB1 HIS 310 HD2 0.04 -0.17 -0.15 -0.04 6.97 6.65 3h5cB1 HIS 310 HE1 0.01 -0.01 -0.13 -0.04 7.75 7.57 3h5cB1 TRP 311 H 0.34 0.51 -0.35 -0.55 7.97 7.93 3h5cB1 TRP 311 HA 0.08 0.04 0.13 -0.75 4.62 4.12 3h5cB1 TRP 311 HB2 0.06 0.11 0.20 -0.04 3.23 3.55 3h5cB1 TRP 311 HB3 0.07 -0.22 0.18 -0.04 3.23 3.23 3h5cB1 TRP 311 HD1 0.04 0.01 0.01 -0.04 7.22 7.24 3h5cB1 TRP 311 HE1 0.04 -0.01 -0.02 -0.04 10.20 10.16 3h5cB1 TRP 311 HE3 0.08 0.01 -0.51 -0.04 7.59 7.13 3h5cB1 TRP 311 HZ2 0.06 -0.01 -0.02 -0.04 7.44 7.43 3h5cB1 TRP 311 HZ3 0.08 0.12 -0.05 -0.04 7.13 7.24 3h5cB1 TRP 311 HH2 0.11 0.04 0.04 -0.04 7.19 7.34 3h5cB1 MET 312 H 0.52 0.17 -0.16 -0.55 8.47 8.46 3h5cB1 MET 312 HA 0.55 -0.07 0.29 -0.75 4.52 4.54 3h5cB1 ASP 313 H -0.03 0.01 0.32 -0.55 8.40 8.15 3h5cB1 ASP 313 HA -0.15 0.39 0.62 -0.75 4.63 4.73 3h5cB1 ASP 313 HB2 -0.10 -0.17 0.29 -0.04 2.71 2.69 3h5cB1 ASP 313 HB3 -0.12 -0.03 0.11 -0.04 2.70 2.63 3h5cB1 GLY 314 H 0.07 -0.36 0.21 -0.55 8.43 7.81 3h5cB1 GLY 314 HA2 0.05 0.02 0.34 -0.51 4.01 3.90 3h5cB1 GLY 314 HA3 0.10 0.03 0.09 -0.51 4.01 3.72 3h5cB1 SER 315 H 0.11 0.18 -1.10 -0.55 8.46 7.11 3h5cB1 SER 315 HA 0.06 0.04 0.54 -0.75 4.49 4.37 3h5cB1 SER 315 HB2 0.01 0.16 0.07 -0.04 3.95 4.15 3h5cB1 SER 315 HB3 -0.09 -0.04 -0.10 -0.04 3.93 3.66 3h5cB1 VAL 316 H -0.03 0.56 0.31 -0.55 8.24 8.53 3h5cB1 VAL 316 HA 0.00 0.04 0.91 -0.75 4.13 4.32 3h5cB1 VAL 316 HB 0.04 0.09 0.14 -0.04 2.12 2.34 3h5cB1 VAL 316 HG13 0.05 0.04 -0.17 -0.04 0.97 0.85 3h5cB1 VAL 316 HG23 0.07 -0.03 -0.02 -0.04 0.95 0.93 3h5cB1 VAL 317 H 0.03 0.38 0.19 -0.55 8.24 8.29 3h5cB1 VAL 317 HA 0.03 0.27 0.90 -0.75 4.13 4.58 3h5cB1 VAL 317 HB 0.09 -0.13 0.00 -0.04 2.12 2.05 3h5cB1 VAL 317 HG13 0.11 0.01 -0.25 -0.04 0.97 0.80 3h5cB1 VAL 317 HG23 -0.04 0.01 -0.25 -0.04 0.95 0.63 3h5cB1 THR 318 H 0.14 0.51 0.34 -0.55 8.28 8.72 3h5cB1 THR 318 HA 0.16 0.10 0.97 -0.75 4.39 4.86 3h5cB1 THR 318 HB 0.34 0.00 -0.03 -0.04 4.32 4.58 3h5cB1 THR 318 HG23 -0.07 -0.01 -0.24 -0.04 1.22 0.86 3h5cB1 ARG 319 H 0.26 0.60 0.37 -0.55 8.46 9.14 3h5cB1 ARG 319 HA 0.23 0.16 0.94 -0.75 4.34 4.92 3h5cB1 ARG 319 HB2 0.10 -0.05 0.01 -0.04 1.90 1.92 3h5cB1 ARG 319 HB3 0.03 0.14 -0.01 -0.04 1.80 1.92 3h5cB1 ARG 319 HG2 0.11 0.14 -0.25 -0.04 1.67 1.62 3h5cB1 ARG 319 HG3 0.13 -0.18 -0.46 -0.04 1.67 1.12 3h5cB1 ARG 319 HD2 0.02 -0.15 -0.28 -0.04 3.22 2.77 3h5cB1 ARG 319 HD3 -0.01 0.17 -0.33 -0.04 3.22 3.00 3h5cB1 GLU 320 H -0.39 0.24 0.23 -0.55 8.60 8.13 3h5cB1 GLU 320 HA -0.42 0.32 1.19 -0.75 4.29 4.62 3h5cB1 GLU 320 HB2 -1.47 -0.01 -0.11 -0.04 2.09 0.45 3h5cB1 GLU 320 HB3 -3.64 -0.04 -0.02 -0.04 1.99 -1.76 3h5cB1 GLU 320 HG2 -0.77 0.01 -0.02 -0.04 2.34 1.52 3h5cB1 GLU 320 HG3 -0.53 0.03 0.06 -0.04 2.34 1.86 3h5cB1 HIS 321 H 0.02 0.71 0.31 -0.55 8.41 8.90 3h5cB1 HIS 321 HA -0.07 0.10 0.79 -0.75 4.63 4.70 3h5cB1 HIS 321 HB2 0.01 0.02 -0.17 -0.04 3.26 3.08 3h5cB1 HIS 321 HB3 0.32 0.01 0.05 -0.04 3.20 3.54 3h5cB1 HIS 321 HD2 0.16 0.22 -0.06 -0.04 6.97 7.24 3h5cB1 HIS 321 HE1 -0.05 0.02 -0.02 -0.04 7.75 7.66 3h5cB1 ARG 322 H -0.38 0.17 0.12 -0.55 8.46 7.82 3h5cB1 ARG 322 HA -0.16 -0.00 0.36 -0.75 4.34 3.78 3h5cB1 ARG 322 HB2 -0.12 0.17 -0.14 -0.04 1.90 1.78 3h5cB1 ARG 322 HB3 -0.06 -0.03 0.26 -0.04 1.80 1.93 3h5cB1 ARG 322 HG2 -0.10 -0.03 0.06 -0.04 1.67 1.56 3h5cB1 ARG 322 HG3 -0.24 -0.06 0.11 -0.04 1.67 1.45 3h5cB1 ARG 322 HD2 -0.89 -0.06 0.00 -0.04 3.22 2.23 3h5cB1 ARG 322 HD3 -0.02 0.11 0.06 -0.04 3.22 3.33 3h5cB1 GLY 323 H -0.13 -0.01 -0.29 -0.55 8.43 7.45 3h5cB1 GLY 323 HA2 -0.04 -0.03 0.24 -0.51 4.01 3.66 3h5cB1 GLY 323 HA3 0.00 0.08 0.33 -0.51 4.01 3.91 3h5cB1 SER 324 H -0.12 0.19 -0.09 -0.55 8.46 7.89 3h5cB1 SER 324 HA 0.01 0.13 0.69 -0.75 4.49 4.57 3h5cB1 SER 324 HB2 -0.06 0.08 -0.01 -0.04 3.95 3.92 3h5cB1 SER 324 HB3 -0.48 -0.00 -0.03 -0.04 3.93 3.38 3h5cB1 TRP 325 H 0.07 0.42 0.29 -0.55 7.97 8.20 3h5cB1 TRP 325 HA -0.08 0.17 0.93 -0.75 4.62 4.88 3h5cB1 TRP 325 HB2 -0.41 0.06 0.17 -0.04 3.23 3.00 3h5cB1 TRP 325 HB3 -0.32 -0.02 -0.04 -0.04 3.23 2.82 3h5cB1 TRP 325 HD1 0.25 -0.05 0.05 -0.04 7.22 7.43 3h5cB1 TRP 325 HE1 0.15 0.07 -0.03 -0.04 10.20 10.35 3h5cB1 TRP 325 HE3 0.08 -0.01 -0.36 -0.04 7.59 7.25 3h5cB1 TRP 325 HZ2 0.10 0.03 -0.02 -0.04 7.44 7.50 3h5cB1 TRP 325 HZ3 0.10 0.06 -0.10 -0.04 7.13 7.15 3h5cB1 TRP 325 HH2 0.08 0.03 -0.02 -0.04 7.19 7.24 3h5cB1 PHE 326 H 0.22 0.87 0.42 -0.55 8.34 9.30 3h5cB1 PHE 326 HA -0.05 0.21 1.05 -0.75 4.62 5.07 3h5cB1 PHE 326 HB2 0.07 0.03 0.09 -0.04 3.15 3.29 3h5cB1 PHE 326 HB3 0.09 0.01 -0.14 -0.04 3.06 2.97 3h5cB1 PHE 326 HD2 0.01 0.02 -0.25 -0.04 7.28 7.02 3h5cB1 PHE 326 HE2 -0.22 0.03 -0.10 -0.04 7.38 7.04 3h5cB1 PHE 326 HZ -1.14 -0.00 -0.11 -0.04 7.32 6.03 3h5cB1 LEU 327 H 0.01 0.88 0.30 -0.55 8.37 9.00 3h5cB1 LEU 327 HA 0.01 0.02 0.59 -0.75 4.35 4.22 3h5cB1 LEU 327 HB2 -0.11 -0.00 0.05 -0.04 1.64 1.53 3h5cB1 LEU 327 HB3 0.03 0.01 0.16 -0.04 1.64 1.80 3h5cB1 LEU 327 HG 0.09 -0.08 -0.31 -0.04 1.64 1.30 3h5cB1 LEU 327 HD13 0.01 0.05 0.03 -0.04 0.93 0.97 3h5cB1 LEU 327 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.75 3h5cB1 THR 328 H 0.12 0.45 0.49 -0.55 8.28 8.80 3h5cB1 THR 328 HA 0.13 0.11 0.69 -0.75 4.39 4.56 3h5cB1 THR 328 HB 0.14 0.05 -0.00 -0.04 4.32 4.46 3h5cB1 THR 328 HG23 0.21 0.03 -0.35 -0.04 1.22 1.07 3h5cB1 GLY 329 H 0.12 0.49 0.29 -0.55 8.43 8.79 3h5cB1 GLY 329 HA2 0.18 0.19 0.79 -0.51 4.01 4.67 3h5cB1 GLY 329 HA3 0.13 -0.01 0.20 -0.51 4.01 3.81 3h5cB1 VAL 330 H 0.06 0.37 0.32 -0.55 8.24 8.44 3h5cB1 VAL 330 HA 0.02 0.28 1.01 -0.75 4.13 4.69 3h5cB1 VAL 330 HB 0.03 -0.07 0.11 -0.04 2.12 2.14 3h5cB1 VAL 330 HG13 0.01 0.03 -0.22 -0.04 0.97 0.75 3h5cB1 VAL 330 HG23 0.08 -0.00 -0.16 -0.04 0.95 0.82 3h5cB1 LEU 331 H -0.01 0.92 0.26 -0.55 8.37 8.99 3h5cB1 LEU 331 HA -0.07 -0.09 0.50 -0.75 4.35 3.93 3h5cB1 LEU 331 HB2 -0.06 -0.10 -0.11 -0.04 1.64 1.34 3h5cB1 LEU 331 HB3 -0.04 0.25 0.31 -0.04 1.64 2.12 3h5cB1 LEU 331 HG -0.07 -0.01 -0.04 -0.04 1.64 1.48 3h5cB1 LEU 331 HD13 -0.10 -0.06 -0.21 -0.04 0.93 0.52 3h5cB1 LEU 331 HD23 -0.03 0.02 0.01 -0.04 0.89 0.84 3h5cB1 GLY 332 H -0.06 0.16 0.35 -0.55 8.43 8.33 3h5cB1 GLY 332 HA2 -0.07 -0.02 0.51 -0.51 4.01 3.93 3h5cB1 GLY 332 HA3 -0.06 -0.00 0.43 -0.51 4.01 3.87 3h5cB1 SER 333 H -0.07 0.09 0.09 -0.55 8.46 8.02 3h5cB1 SER 333 HA -0.20 0.25 0.80 -0.75 4.49 4.59 3h5cB1 SER 333 HB2 -0.11 -0.11 0.12 -0.04 3.95 3.82 3h5cB1 SER 333 HB3 -0.07 0.01 0.21 -0.04 3.93 4.03 3h5cB1 GLN 334 H -0.10 0.35 -0.34 -0.55 8.47 7.85 3h5cB1 GLN 334 HA -0.06 0.07 0.40 -0.75 4.36 4.02 3h5cB1 PRO 335 HA -0.01 0.02 0.29 -0.51 4.44 4.23 3h5cB1 VAL 336 H -0.00 0.12 0.17 -0.55 8.24 7.98 3h5cB1 VAL 336 HA 0.01 0.06 0.38 -0.75 4.13 3.83 3h5cB1 VAL 336 HB 0.02 -0.01 0.11 -0.04 2.12 2.19 3h5cB1 VAL 336 HG13 0.01 0.02 0.02 -0.04 0.97 0.98 3h5cB1 VAL 336 HG23 0.01 0.02 -0.01 -0.04 0.95 0.93 3h5cB1 GLY 337 H -0.00 0.23 0.00 -0.55 8.43 8.12 3h5cB1 GLY 337 HA2 0.01 0.01 0.51 -0.51 4.01 4.03 3h5cB1 GLY 337 HA3 -0.00 0.13 0.34 -0.51 4.01 3.98 3h5cB1 GLY 338 H 0.02 0.34 0.20 -0.55 8.43 8.45 3h5cB1 GLY 338 HA2 -0.01 0.21 0.56 -0.51 4.01 4.25 3h5cB1 GLY 338 HA3 0.02 0.05 0.11 -0.51 4.01 3.67 3h5cB1 GLN 339 H 0.07 0.09 0.09 -0.55 8.47 8.18 3h5cB1 GLN 339 HA 0.12 0.02 0.26 -0.75 4.36 4.00 3h5cB1 GLN 339 HB2 -0.03 0.51 -0.08 -0.04 2.15 2.51 3h5cB1 GLN 339 HB3 -0.10 0.00 0.15 -0.04 2.02 2.03 3h5cB1 GLN 339 HG2 0.03 -0.11 -0.27 -0.04 2.40 2.00 3h5cB1 GLN 339 HG3 0.01 0.23 -0.13 -0.04 2.39 2.45 3h5cB1 GLN 339 HE21 0.06 -0.06 -0.00 -0.04 6.97 6.93 3h5cB1 GLN 339 HE22 0.04 0.02 -0.03 -0.04 7.69 7.67 3h5cB1 ALA 340 H 0.07 0.16 -0.22 -0.55 8.40 7.86 3h5cB1 ALA 340 HA 0.02 0.18 0.19 -0.75 4.34 3.97 3h5cB1 ALA 340 HB3 0.07 0.02 -0.14 -0.04 1.41 1.33 3h5cB1 HIS 341 H 0.14 -0.06 -0.66 -0.55 8.41 7.29 3h5cB1 HIS 341 HA 0.04 0.15 0.24 -0.75 4.63 4.31 3h5cB1 HIS 341 HB2 0.03 -0.41 0.14 -0.04 3.26 2.97 3h5cB1 HIS 341 HB3 0.03 0.03 -0.08 -0.04 3.20 3.14 3h5cB1 HIS 341 HD2 0.02 -0.11 -0.07 -0.04 6.97 6.77 3h5cB1 HIS 341 HE1 0.01 0.00 -0.07 -0.04 7.75 7.66 3h5cB1 MET 342 H -0.42 0.54 -0.15 -0.55 8.47 7.89 3h5cB1 MET 342 HA -0.10 0.26 1.16 -0.75 4.52 5.08 3h5cB1 MET 342 HB2 -0.44 -0.15 -0.00 -0.04 2.15 1.51 3h5cB1 MET 342 HB3 -0.25 0.10 0.03 -0.04 2.03 1.88 3h5cB1 MET 342 HG2 -0.08 0.02 -0.13 -0.04 2.63 2.39 3h5cB1 MET 342 HG3 -0.06 0.16 0.07 -0.04 2.56 2.68 3h5cB1 MET 342 HE3 0.02 -0.02 -0.09 -0.04 2.10 1.97 3h5cB1 VAL 343 H -0.07 0.58 0.37 -0.55 8.24 8.57 3h5cB1 VAL 343 HA -0.06 0.23 0.87 -0.75 4.13 4.42 3h5cB1 VAL 343 HB -0.04 0.03 -0.18 -0.04 2.12 1.89 3h5cB1 VAL 343 HG13 -0.11 -0.05 -0.29 -0.04 0.97 0.48 3h5cB1 VAL 343 HG23 -0.03 0.03 -0.09 -0.04 0.95 0.81 3h5cB1 LEU 344 H -0.08 0.19 0.10 -0.55 8.37 8.03 3h5cB1 LEU 344 HA -0.13 0.23 1.07 -0.75 4.35 4.76 3h5cB1 LEU 344 HB2 -0.06 0.05 -0.07 -0.04 1.64 1.52 3h5cB1 LEU 344 HB3 -0.06 -0.04 0.15 -0.04 1.64 1.64 3h5cB1 LEU 344 HG -0.06 -0.03 -0.25 -0.04 1.64 1.25 3h5cB1 LEU 344 HD13 -0.06 0.04 -0.12 -0.04 0.93 0.75 3h5cB1 LEU 344 HD23 -0.03 0.01 -0.08 -0.04 0.89 0.75 3h5cB1 VAL 345 H -0.31 0.69 0.32 -0.55 8.24 8.39 3h5cB1 VAL 345 HA -0.13 0.16 0.69 -0.75 4.13 4.09 3h5cB1 VAL 345 HB -0.66 -0.04 -0.17 -0.04 2.12 1.20 3h5cB1 VAL 345 HG13 -0.09 -0.03 -0.24 -0.04 0.97 0.57 3h5cB1 VAL 345 HG23 -0.36 0.05 -0.25 -0.04 0.95 0.35 3h5cB1 THR 346 H -0.03 0.70 0.40 -0.55 8.28 8.81 3h5cB1 THR 346 HA 0.06 0.19 1.04 -0.75 4.39 4.92 3h5cB1 THR 346 HB 0.01 -0.03 0.25 -0.04 4.32 4.51 3h5cB1 THR 346 HG23 0.05 -0.00 -0.14 -0.04 1.22 1.08 3h5cB1 LYS 347 H 0.19 0.64 0.18 -0.55 8.42 8.88 3h5cB1 LYS 347 HA 0.34 0.13 0.33 -0.75 4.32 4.36 3h5cB1 LYS 347 HB2 0.22 -0.00 -0.28 -0.04 1.87 1.76 3h5cB1 LYS 347 HB3 0.09 -0.04 0.10 -0.04 1.79 1.90 3h5cB1 LYS 347 HG2 0.02 -0.17 -0.13 -0.04 1.46 1.13 3h5cB1 LYS 347 HG3 -0.06 0.07 -0.07 -0.04 1.46 1.36 3h5cB1 LYS 347 HD2 -0.04 -0.00 -0.02 -0.04 1.69 1.58 3h5cB1 LYS 347 HD3 -0.09 0.02 -0.07 -0.04 1.68 1.49 3h5cB1 LYS 347 HE2 0.01 -0.01 -0.22 -0.04 2.99 2.72 3h5cB1 LYS 347 HE3 0.07 -0.13 -0.31 -0.04 2.99 2.58 3h5cB1 VAL 348 H 0.23 0.44 0.29 -0.55 8.24 8.64 3h5cB1 VAL 348 HA 0.38 -0.01 0.23 -0.75 4.13 3.98 3h5cB1 VAL 348 HB 0.20 0.14 -0.20 -0.04 2.12 2.22 3h5cB1 VAL 348 HG13 0.36 -0.00 -0.16 -0.04 0.97 1.13 3h5cB1 VAL 348 HG23 0.19 0.01 -0.13 -0.04 0.95 0.99 3h5cB1 SER 349 H 0.11 0.16 -0.33 -0.55 8.46 7.85 3h5cB1 SER 349 HA 0.10 0.21 0.29 -0.75 4.49 4.32 3h5cB1 SER 349 HB2 0.00 -0.10 -0.01 -0.04 3.95 3.81 3h5cB1 SER 349 HB3 0.04 0.05 -0.03 -0.04 3.93 3.95 3h5cB1 ARG 350 H 0.02 0.42 -0.58 -0.55 8.46 7.77 3h5cB1 ARG 350 HA -0.14 0.11 0.69 -0.75 4.34 4.24 3h5cB1 ARG 350 HB2 -0.46 0.17 0.10 -0.04 1.90 1.68 3h5cB1 ARG 350 HB3 -0.43 -0.06 0.07 -0.04 1.80 1.33 3h5cB1 ARG 350 HG2 -0.08 -0.04 -0.05 -0.04 1.67 1.46 3h5cB1 ARG 350 HG3 -0.14 0.06 0.09 -0.04 1.67 1.64 3h5cB1 ARG 350 HD2 -0.13 -0.03 0.04 -0.04 3.22 3.05 3h5cB1 ARG 350 HD3 -0.10 -0.00 -0.11 -0.04 3.22 2.97 3h5cB1 TYR 351 H 0.06 0.48 -0.13 -0.55 8.29 8.16 3h5cB1 TYR 351 HA -0.09 0.09 0.62 -0.75 4.56 4.43 3h5cB1 TYR 351 HB2 -0.30 0.15 0.07 -0.04 3.06 2.94 3h5cB1 TYR 351 HB3 -0.09 -0.08 0.12 -0.04 2.98 2.89 3h5cB1 TYR 351 HD2 -0.11 0.02 -0.04 -0.04 7.15 6.97 3h5cB1 TYR 351 HE2 -0.39 0.04 -0.11 -0.04 6.85 6.34 3h5cB1 SER 352 H -0.08 0.26 -0.60 -0.55 8.46 7.50 3h5cB1 SER 352 HA 0.03 0.13 0.33 -0.75 4.49 4.22 3h5cB1 SER 352 HB2 -0.02 -0.01 -0.05 -0.04 3.95 3.84 3h5cB1 SER 352 HB3 0.01 0.16 0.04 -0.04 3.93 4.10 3h5cB1 LEU 353 H -0.03 0.16 -0.12 -0.55 8.37 7.83 3h5cB1 LEU 353 HA 0.00 0.12 0.45 -0.75 4.35 4.17 3h5cB1 LEU 353 HB2 -0.01 0.02 0.10 -0.04 1.64 1.71 3h5cB1 LEU 353 HB3 0.04 0.01 -0.01 -0.04 1.64 1.64 3h5cB1 LEU 353 HG -0.01 0.02 0.01 -0.04 1.64 1.62 3h5cB1 LEU 353 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 3h5cB1 LEU 353 HD23 0.01 0.00 -0.00 -0.04 0.89 0.86 3h5cB1 TRP 354 H 0.15 0.08 -0.23 -0.55 7.97 7.42 3h5cB1 TRP 354 HA -0.05 0.05 0.32 -0.75 4.62 4.18 3h5cB1 TRP 354 HB2 0.07 -0.04 0.07 -0.04 3.23 3.29 3h5cB1 TRP 354 HB3 -0.12 0.14 0.05 -0.04 3.23 3.25 3h5cB1 TRP 354 HD1 -0.11 0.01 0.04 -0.04 7.22 7.12 3h5cB1 TRP 354 HE1 -0.05 0.05 -0.09 -0.04 10.20 10.08 3h5cB1 TRP 354 HE3 -0.16 0.06 -0.10 -0.04 7.59 7.35 3h5cB1 TRP 354 HZ2 0.13 0.10 -0.28 -0.04 7.44 7.35 3h5cB1 TRP 354 HZ3 0.21 0.01 -0.20 -0.04 7.13 7.11 3h5cB1 TRP 354 HH2 0.11 -0.08 -0.38 -0.04 7.19 6.80 3h5cB1 PHE 355 H -0.19 0.36 -0.40 -0.55 8.34 7.56 3h5cB1 PHE 355 HA -0.54 0.02 0.46 -0.75 4.62 3.81 3h5cB1 PHE 355 HB2 -0.06 0.13 0.12 -0.04 3.15 3.30 3h5cB1 PHE 355 HB3 -0.18 -0.01 -0.04 -0.04 3.06 2.79 3h5cB1 PHE 355 HD2 -0.23 -0.03 -0.09 -0.04 7.28 6.89 3h5cB1 PHE 355 HE2 0.21 -0.00 -0.12 -0.04 7.38 7.43 3h5cB1 PHE 355 HZ 0.20 -0.03 -0.07 -0.04 7.32 7.37 3h5cB1 LYS 356 H 0.05 0.38 -0.03 -0.55 8.42 8.26 3h5cB1 LYS 356 HA -0.06 0.12 0.26 -0.75 4.32 3.88 3h5cB1 LYS 356 HB2 -0.01 0.02 0.15 -0.04 1.87 1.98 3h5cB1 LYS 356 HB3 -0.03 -0.01 0.01 -0.04 1.79 1.72 3h5cB1 LYS 356 HG2 -0.00 0.04 0.03 -0.04 1.46 1.48 3h5cB1 LYS 356 HG3 0.03 0.11 0.12 -0.04 1.46 1.68 3h5cB1 LYS 356 HD2 -0.01 -0.06 -0.03 -0.04 1.69 1.55 3h5cB1 LYS 356 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 3h5cB1 LYS 356 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 3h5cB1 LYS 356 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 3h5cB1 GLN 357 H -0.06 0.52 -0.33 -0.55 8.47 8.05 3h5cB1 GLN 357 HA -0.05 0.03 0.36 -0.75 4.36 3.94 3h5cB1 GLN 357 HB2 -0.02 0.03 0.07 -0.04 2.15 2.19 3h5cB1 GLN 357 HB3 -0.02 -0.02 -0.05 -0.04 2.02 1.89 3h5cB1 GLN 357 HG2 0.00 0.06 -0.02 -0.04 2.40 2.40 3h5cB1 GLN 357 HG3 0.03 -0.08 -0.06 -0.04 2.39 2.24 3h5cB1 GLN 357 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.87 3h5cB1 GLN 357 HE22 -0.01 -0.02 -0.07 -0.04 7.69 7.54 3h5cB1 ILE 358 H -0.30 0.38 -0.14 -0.55 8.25 7.65 3h5cB1 ILE 358 HA -0.26 0.05 0.43 -0.75 4.18 3.65 3h5cB1 ILE 358 HB -0.65 0.07 0.18 -0.04 1.89 1.46 3h5cB1 ILE 358 HG12 -0.24 -0.03 -0.01 -0.04 1.49 1.17 3h5cB1 ILE 358 HG13 -0.44 0.07 0.07 -0.04 1.21 0.86 3h5cB1 ILE 358 HG23 -0.74 -0.02 -0.18 -0.04 0.93 -0.05 3h5cB1 ILE 358 HD13 -0.43 -0.03 -0.06 -0.04 0.88 0.31 3h5cB1 MET 359 H -0.39 0.66 0.03 -0.55 8.47 8.22 3h5cB1 MET 359 HA -0.56 0.09 0.44 -0.75 4.52 3.74 3h5cB1 MET 359 HB2 -0.37 0.04 -0.15 -0.04 2.15 1.63 3h5cB1 MET 359 HB3 -0.91 -0.09 -0.01 -0.04 2.03 0.98 3h5cB1 MET 359 HG2 -1.05 -0.07 -0.07 -0.04 2.63 1.39 3h5cB1 MET 359 HG3 -0.48 0.45 0.14 -0.04 2.56 2.62 3h5cB1 MET 359 HE3 -0.50 -0.02 -0.15 -0.04 2.10 1.38 3h5cB1 ASN 360 H -0.17 0.35 -0.37 -0.55 8.53 7.80 3h5cB1 ASN 360 HA -0.07 0.21 0.19 -0.75 4.76 4.33 3h5cB1 ASN 360 HB2 -0.04 0.27 0.16 -0.04 2.88 3.23 3h5cB1 ASN 360 HB3 -0.03 -0.09 0.06 -0.04 2.79 2.68 3h5cB1 ASN 360 HD21 -0.02 -0.02 -0.10 -0.04 7.03 6.84 3h5cB1 ASN 360 HD22 -0.01 -0.01 -0.13 -0.04 7.74 7.54