============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. TYR 4 0.840 41.483 29.353 77.276 -99.200 -91.000 PHE 10 1.000 52.006 37.592 77.178 -99.200 -91.000 HIS 12 0.900 42.268 36.964 73.372 -99.200 -91.000 PHE 14 1.000 52.730 40.938 71.720 -99.200 -91.000 TRP 15 1.040 49.562 38.045 69.537 -99.200 -91.000 TRP6 15 1.020 51.135 38.617 67.868 -99.200 -91.000 HIS 22 0.900 50.884 45.466 63.294 -99.200 -91.000 PHE 25 1.000 52.593 52.015 64.724 -99.200 -91.000 TYR 43 0.840 35.596 48.218 60.996 -99.200 -91.000 PHE 44 1.000 40.509 46.577 59.629 -99.200 -91.000 PHE 48 1.000 42.125 44.463 65.315 -99.200 -91.000 PHE 63 1.000 37.885 39.212 73.217 -99.200 -91.000 PHE 77 1.000 43.406 48.508 55.713 -99.200 -91.000 HIS 93 0.900 53.465 58.720 52.851 -99.200 -91.000 PHE 94 1.000 54.089 52.218 57.914 -99.200 -91.000 PHE 98 1.000 57.249 48.574 59.375 -99.200 -91.000 HIS 101 0.900 59.371 42.039 57.962 -99.200 -91.000 TYR 109 0.840 45.292 37.908 68.287 -99.200 -91.000 PHE 115 1.000 47.386 25.297 69.372 -99.200 -91.000 PHE 125 1.000 53.343 27.322 68.156 -99.200 -91.000 HIS 126 0.900 62.689 23.474 67.864 -99.200 -91.000 HIS 129 0.900 56.267 29.333 64.957 -99.200 -91.000 TYR 130 0.840 57.997 30.831 69.844 -99.200 -91.000 HIS 131 0.900 65.782 31.726 67.434 -99.200 -91.000 TRP 134 1.040 58.307 36.649 66.868 -99.200 -91.000 TRP6 134 1.020 57.007 38.629 66.770 -99.200 -91.000 HIS 141 0.900 60.209 45.560 64.857 -99.200 -91.000 PHE 163 1.000 71.210 46.877 67.733 -99.200 -91.000 HIS 166 0.900 75.511 42.487 64.640 -99.200 -91.000 PHE 167 1.000 68.103 41.739 65.705 -99.200 -91.000 PHE 170 1.000 72.191 36.613 65.899 -99.200 -91.000 TYR 171 0.840 65.123 34.198 57.998 -99.200 -91.000 TYR 180 0.840 72.535 22.529 60.776 -99.200 -91.000 HIS 186 0.900 63.066 17.373 65.851 -99.200 -91.000 HIS 187 0.900 64.804 20.726 71.725 -99.200 -91.000 PHE 188 1.000 71.049 21.229 66.552 -99.200 -91.000 PHE 194 1.000 70.263 31.114 65.890 -99.200 -91.000 PHE 205 1.000 66.335 46.353 67.388 -99.200 -91.000 HIS 207 0.900 69.826 47.199 77.384 -99.200 -91.000 PHE 208 1.000 69.350 51.888 68.011 -99.200 -91.000 HIS 210 0.900 63.404 49.785 76.203 -99.200 -91.000 HIS 232 0.900 53.891 47.772 67.066 -99.200 -91.000 TYR 239 0.840 54.298 37.266 71.797 -99.200 -91.000 TYR 240 0.840 62.658 36.523 68.529 -99.200 -91.000 HIS 261 0.900 60.486 52.174 79.333 -99.200 -91.000 HIS 262 0.900 59.423 56.742 78.753 -99.200 -91.000 HIS 263 0.900 54.233 55.951 73.814 -99.200 -91.000 HIS 264 0.900 52.365 54.456 82.054 -99.200 -91.000 HIS 265 0.900 46.964 58.153 78.468 -99.200 -91.000 HIS 266 0.900 50.554 52.962 84.892 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dbyP1 GLU 3 HA -0.04 -0.08 0.22 -0.75 4.29 3.64 3dbyP1 GLU 3 HB2 -0.02 -0.01 0.05 -0.04 2.09 2.06 3dbyP1 GLU 3 HB3 -0.02 -0.05 0.02 -0.04 1.99 1.91 3dbyP1 GLU 3 HG2 -0.01 -0.05 -0.07 -0.04 2.34 2.18 3dbyP1 GLU 3 HG3 -0.01 0.22 -0.29 -0.04 2.34 2.21 3dbyP1 ARG 4 H -0.04 0.08 0.09 -0.55 8.46 8.03 3dbyP1 ARG 4 HA -0.05 0.04 0.50 -0.75 4.34 4.08 3dbyP1 ARG 4 HB2 -0.05 0.01 0.09 -0.04 1.90 1.90 3dbyP1 ARG 4 HB3 -0.05 -0.01 0.03 -0.04 1.80 1.73 3dbyP1 ARG 4 HG2 -0.11 -0.01 -0.00 -0.04 1.67 1.51 3dbyP1 ARG 4 HG3 -0.09 0.01 -0.01 -0.04 1.67 1.54 3dbyP1 ARG 4 HD2 -0.13 0.02 -0.01 -0.04 3.22 3.06 3dbyP1 ARG 4 HD3 -0.09 0.00 0.00 -0.04 3.22 3.09 3dbyP1 ASN 5 H -0.01 0.10 0.23 -0.55 8.53 8.30 3dbyP1 ASN 5 HA 0.05 0.29 0.76 -0.75 4.76 5.11 3dbyP1 ASN 5 HB2 0.06 -0.07 0.18 -0.04 2.88 3.01 3dbyP1 ASN 5 HB3 0.02 0.20 0.03 -0.04 2.79 3.00 3dbyP1 ASN 5 HD21 0.01 0.01 0.03 -0.04 7.03 7.04 3dbyP1 ASN 5 HD22 0.01 0.13 0.02 -0.04 7.74 7.86 3dbyP1 TYR 6 H 0.18 0.24 0.13 -0.55 8.29 8.29 3dbyP1 TYR 6 HA 0.05 0.11 0.31 -0.75 4.56 4.26 3dbyP1 TYR 6 HB2 0.04 0.11 0.09 -0.04 3.06 3.26 3dbyP1 TYR 6 HB3 0.05 -0.04 0.13 -0.04 2.98 3.07 3dbyP1 TYR 6 HD2 0.07 -0.03 -0.47 -0.04 7.15 6.69 3dbyP1 TYR 6 HE2 0.11 -0.02 -0.18 -0.04 6.85 6.72 3dbyP1 GLU 7 H 0.16 0.11 -0.09 -0.55 8.60 8.23 3dbyP1 GLU 7 HA 0.08 0.11 0.36 -0.75 4.29 4.08 3dbyP1 GLU 7 HB2 0.14 0.00 0.10 -0.04 2.09 2.30 3dbyP1 GLU 7 HB3 0.07 0.02 0.02 -0.04 1.99 2.07 3dbyP1 GLU 7 HG2 0.06 0.04 -0.08 -0.04 2.34 2.33 3dbyP1 GLU 7 HG3 0.11 -0.01 0.09 -0.04 2.34 2.48 3dbyP1 GLU 8 H 0.03 0.08 -0.10 -0.55 8.60 8.07 3dbyP1 GLU 8 HA 0.04 0.12 0.64 -0.75 4.29 4.33 3dbyP1 GLU 8 HB2 -0.00 -0.05 0.16 -0.04 2.09 2.16 3dbyP1 GLU 8 HB3 -0.02 0.06 0.00 -0.04 1.99 1.99 3dbyP1 GLU 8 HG2 0.01 0.02 0.08 -0.04 2.34 2.41 3dbyP1 GLU 8 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 3dbyP1 SER 9 H -0.02 0.47 -0.09 -0.55 8.46 8.27 3dbyP1 SER 9 HA 0.08 0.05 0.51 -0.75 4.49 4.37 3dbyP1 SER 9 HB2 -0.03 -0.02 0.08 -0.04 3.95 3.94 3dbyP1 SER 9 HB3 -0.06 0.16 0.14 -0.04 3.93 4.12 3dbyP1 ALA 10 H -0.20 0.69 0.02 -0.55 8.40 8.37 3dbyP1 ALA 10 HA -0.21 0.01 0.41 -0.75 4.34 3.79 3dbyP1 ALA 10 HB3 -0.28 0.01 0.10 -0.04 1.41 1.20 3dbyP1 LEU 11 H 0.05 0.44 -0.31 -0.55 8.37 8.00 3dbyP1 LEU 11 HA 0.17 0.03 0.33 -0.75 4.35 4.12 3dbyP1 LEU 11 HB2 0.08 0.16 0.24 -0.04 1.64 2.08 3dbyP1 LEU 11 HB3 0.09 -0.03 -0.02 -0.04 1.64 1.64 3dbyP1 LEU 11 HG 0.08 -0.01 0.05 -0.04 1.64 1.72 3dbyP1 LEU 11 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 3dbyP1 LEU 11 HD23 0.06 0.00 -0.04 -0.04 0.89 0.86 3dbyP1 PHE 12 H 0.20 0.64 -0.05 -0.55 8.34 8.57 3dbyP1 PHE 12 HA 0.05 -0.02 0.41 -0.75 4.62 4.31 3dbyP1 PHE 12 HB2 -0.00 0.03 0.16 -0.04 3.15 3.30 3dbyP1 PHE 12 HB3 0.01 0.05 0.26 -0.04 3.06 3.34 3dbyP1 PHE 12 HD2 0.01 0.01 0.01 -0.04 7.28 7.27 3dbyP1 PHE 12 HE2 -0.14 -0.03 -0.01 -0.04 7.38 7.16 3dbyP1 PHE 12 HZ -0.24 -0.02 -0.00 -0.04 7.32 7.01 3dbyP1 GLU 13 H 0.18 0.79 -0.04 -0.55 8.60 8.98 3dbyP1 GLU 13 HA 0.05 -0.03 0.30 -0.75 4.29 3.85 3dbyP1 GLU 13 HB2 0.07 0.08 0.14 -0.04 2.09 2.34 3dbyP1 GLU 13 HB3 0.46 -0.06 0.02 -0.04 1.99 2.36 3dbyP1 GLU 13 HG2 0.28 0.16 0.12 -0.04 2.34 2.86 3dbyP1 GLU 13 HG3 0.21 -0.02 -0.00 -0.04 2.34 2.49 3dbyP1 HIS 14 H 0.05 0.69 -0.01 -0.55 8.41 8.59 3dbyP1 HIS 14 HA 0.37 -0.05 0.44 -0.75 4.63 4.63 3dbyP1 HIS 14 HB2 0.19 0.14 0.13 -0.04 3.26 3.68 3dbyP1 HIS 14 HB3 0.34 -0.05 -0.04 -0.04 3.20 3.40 3dbyP1 HIS 14 HD2 0.22 -0.03 -0.14 -0.04 6.97 6.97 3dbyP1 HIS 14 HE1 0.17 -0.02 -0.04 -0.04 7.75 7.81 3dbyP1 GLN 15 H 0.12 0.66 -0.15 -0.55 8.47 8.55 3dbyP1 GLN 15 HA 0.05 0.02 0.50 -0.75 4.36 4.17 3dbyP1 GLN 15 HB2 0.03 0.18 0.19 -0.04 2.15 2.52 3dbyP1 GLN 15 HB3 0.01 -0.06 0.02 -0.04 2.02 1.95 3dbyP1 GLN 15 HG2 0.04 -0.01 0.05 -0.04 2.40 2.44 3dbyP1 GLN 15 HG3 0.08 -0.00 0.04 -0.04 2.39 2.47 3dbyP1 GLN 15 HE21 0.03 -0.04 -0.03 -0.04 6.97 6.89 3dbyP1 GLN 15 HE22 0.03 0.02 -0.00 -0.04 7.69 7.69 3dbyP1 PHE 16 H -0.16 0.83 0.03 -0.55 8.34 8.48 3dbyP1 PHE 16 HA -0.40 0.05 0.49 -0.75 4.62 4.02 3dbyP1 PHE 16 HB2 -0.92 -0.04 0.03 -0.04 3.15 2.18 3dbyP1 PHE 16 HB3 -0.81 0.06 0.15 -0.04 3.06 2.42 3dbyP1 PHE 16 HD2 -1.77 0.06 -0.12 -0.04 7.28 5.41 3dbyP1 PHE 16 HE2 -1.75 0.02 -0.15 -0.04 7.38 5.47 3dbyP1 PHE 16 HZ -0.82 -0.06 -0.01 -0.04 7.32 6.39 3dbyP1 TRP 17 H -0.11 0.85 0.06 -0.55 7.97 8.22 3dbyP1 TRP 17 HA -0.70 -0.00 0.43 -0.75 4.62 3.60 3dbyP1 TRP 17 HB2 -1.16 0.13 0.11 -0.04 3.23 2.27 3dbyP1 TRP 17 HB3 -1.55 -0.07 0.01 -0.04 3.23 1.57 3dbyP1 TRP 17 HD1 0.12 0.06 0.03 -0.04 7.22 7.39 3dbyP1 TRP 17 HE1 0.32 0.01 -0.04 -0.04 10.20 10.45 3dbyP1 TRP 17 HE3 -0.29 -0.07 -0.02 -0.04 7.59 7.17 3dbyP1 TRP 17 HZ2 0.42 0.00 -0.08 -0.04 7.44 7.74 3dbyP1 TRP 17 HZ3 0.10 -0.09 -0.10 -0.04 7.13 7.01 3dbyP1 TRP 17 HH2 0.47 -0.02 -0.00 -0.04 7.19 7.59 3dbyP1 LEU 18 H -0.06 0.72 -0.04 -0.55 8.37 8.45 3dbyP1 LEU 18 HA 0.01 -0.01 0.42 -0.75 4.35 4.01 3dbyP1 LEU 18 HB2 0.12 0.18 0.15 -0.04 1.64 2.05 3dbyP1 LEU 18 HB3 0.21 -0.01 0.08 -0.04 1.64 1.88 3dbyP1 LEU 18 HG 0.32 -0.00 0.12 -0.04 1.64 2.04 3dbyP1 LEU 18 HD13 0.39 -0.02 -0.18 -0.04 0.93 1.08 3dbyP1 LEU 18 HD23 0.45 -0.03 -0.01 -0.04 0.89 1.26 3dbyP1 LYS 19 H -0.18 0.42 -0.25 -0.55 8.42 7.86 3dbyP1 LYS 19 HA -0.10 0.05 0.71 -0.75 4.32 4.22 3dbyP1 LYS 19 HB2 -0.09 0.01 0.15 -0.04 1.87 1.89 3dbyP1 LYS 19 HB3 -0.24 0.27 0.20 -0.04 1.79 1.98 3dbyP1 LYS 19 HG2 -0.18 0.04 -0.10 -0.04 1.46 1.17 3dbyP1 LYS 19 HG3 -0.15 -0.16 -0.11 -0.04 1.46 1.01 3dbyP1 LYS 19 HD2 -0.05 -0.10 0.01 -0.04 1.69 1.50 3dbyP1 LYS 19 HD3 -0.04 0.01 0.06 -0.04 1.68 1.66 3dbyP1 LYS 19 HE2 -0.08 0.17 0.04 -0.04 2.99 3.09 3dbyP1 LYS 19 HE3 -0.03 -0.14 0.02 -0.04 2.99 2.79 3dbyP1 VAL 20 H -0.52 0.50 -0.06 -0.55 8.24 7.61 3dbyP1 VAL 20 HA -0.25 0.00 0.55 -0.75 4.13 3.68 3dbyP1 VAL 20 HB -0.56 0.10 0.19 -0.04 2.12 1.81 3dbyP1 VAL 20 HG13 -0.32 -0.03 -0.12 -0.04 0.97 0.46 3dbyP1 VAL 20 HG23 -1.10 0.04 0.06 -0.04 0.95 -0.10 3dbyP1 LEU 21 H -0.36 0.67 -0.14 -0.55 8.37 7.99 3dbyP1 LEU 21 HA -0.41 -0.01 0.44 -0.75 4.35 3.62 3dbyP1 LEU 21 HB2 -1.02 0.11 0.08 -0.04 1.64 0.77 3dbyP1 LEU 21 HB3 -1.31 -0.06 0.03 -0.04 1.64 0.26 3dbyP1 LEU 21 HG -0.28 0.44 0.12 -0.04 1.64 1.88 3dbyP1 LEU 21 HD13 -0.06 -0.02 -0.03 -0.04 0.93 0.78 3dbyP1 LEU 21 HD23 -0.13 -0.04 -0.05 -0.04 0.89 0.63 3dbyP1 THR 22 H -0.22 0.53 -0.19 -0.55 8.28 7.84 3dbyP1 THR 22 HA 0.01 0.06 0.52 -0.75 4.39 4.23 3dbyP1 THR 22 HB -0.09 0.11 0.09 -0.04 4.32 4.38 3dbyP1 THR 22 HG23 -0.00 -0.01 -0.01 -0.04 1.22 1.16 3dbyP1 ASP 23 H -0.26 0.56 -0.28 -0.55 8.40 7.87 3dbyP1 ASP 23 HA -0.58 -0.02 0.39 -0.75 4.63 3.67 3dbyP1 ASP 23 HB2 -0.31 0.32 0.26 -0.04 2.71 2.95 3dbyP1 ASP 23 HB3 -0.91 -0.11 -0.03 -0.04 2.70 1.61 3dbyP1 HIS 24 H -0.27 0.59 -0.11 -0.55 8.41 8.07 3dbyP1 HIS 24 HA -0.05 -0.03 0.27 -0.75 4.63 4.08 3dbyP1 HIS 24 HB2 -0.13 0.10 0.18 -0.04 3.26 3.37 3dbyP1 HIS 24 HB3 -0.03 -0.05 -0.04 -0.04 3.20 3.04 3dbyP1 HIS 24 HD2 -0.01 -0.07 -0.06 -0.04 6.97 6.79 3dbyP1 HIS 24 HE1 0.11 -0.02 0.01 -0.04 7.75 7.81 3dbyP1 ALA 25 H -0.02 0.59 -0.29 -0.55 8.40 8.14 3dbyP1 ALA 25 HA 0.22 -0.03 0.41 -0.75 4.34 4.18 3dbyP1 ALA 25 HB3 0.18 0.05 0.02 -0.04 1.41 1.62 3dbyP1 GLN 26 H -0.09 0.68 -0.15 -0.55 8.47 8.36 3dbyP1 GLN 26 HA 0.06 -0.01 0.41 -0.75 4.36 4.07 3dbyP1 GLN 26 HB2 -0.08 0.03 0.12 -0.04 2.15 2.19 3dbyP1 GLN 26 HB3 -0.31 0.08 0.18 -0.04 2.02 1.93 3dbyP1 GLN 26 HG2 -0.01 -0.05 -0.04 -0.04 2.40 2.26 3dbyP1 GLN 26 HG3 0.08 -0.03 -0.26 -0.04 2.39 2.14 3dbyP1 GLN 26 HE21 0.06 0.01 -0.00 -0.04 6.97 7.00 3dbyP1 GLN 26 HE22 0.09 -0.02 -0.01 -0.04 7.69 7.70 3dbyP1 PHE 27 H -0.16 0.79 -0.11 -0.55 8.34 8.30 3dbyP1 PHE 27 HA 0.16 -0.00 0.40 -0.75 4.62 4.42 3dbyP1 PHE 27 HB2 0.22 0.10 0.07 -0.04 3.15 3.49 3dbyP1 PHE 27 HB3 0.52 -0.05 -0.06 -0.04 3.06 3.43 3dbyP1 PHE 27 HD2 0.02 -0.01 -0.11 -0.04 7.28 7.14 3dbyP1 PHE 27 HE2 -0.58 -0.06 -0.13 -0.04 7.38 6.57 3dbyP1 PHE 27 HZ -0.17 0.02 -0.22 -0.04 7.32 6.91 3dbyP1 LEU 28 H 0.35 0.66 -0.08 -0.55 8.37 8.74 3dbyP1 LEU 28 HA 0.31 -0.03 0.48 -0.75 4.35 4.37 3dbyP1 LEU 28 HB2 0.34 0.09 0.14 -0.04 1.64 2.17 3dbyP1 LEU 28 HB3 0.25 -0.07 -0.01 -0.04 1.64 1.77 3dbyP1 LEU 28 HG 0.29 0.18 0.08 -0.04 1.64 2.14 3dbyP1 LEU 28 HD13 0.16 -0.03 -0.10 -0.04 0.93 0.92 3dbyP1 LEU 28 HD23 0.24 -0.03 -0.05 -0.04 0.89 1.00 3dbyP1 LEU 29 H 0.21 0.68 -0.11 -0.55 8.37 8.61 3dbyP1 LEU 29 HA 0.16 -0.05 0.39 -0.75 4.35 4.10 3dbyP1 LEU 29 HB2 0.14 -0.09 0.02 -0.04 1.64 1.67 3dbyP1 LEU 29 HB3 0.12 0.15 0.20 -0.04 1.64 2.07 3dbyP1 LEU 29 HG 0.08 0.04 -0.21 -0.04 1.64 1.52 3dbyP1 LEU 29 HD13 0.08 -0.00 0.04 -0.04 0.93 1.00 3dbyP1 LEU 29 HD23 0.07 -0.02 -0.04 -0.04 0.89 0.86 3dbyP1 ASP 30 H 0.15 0.49 -0.15 -0.55 8.40 8.33 3dbyP1 ASP 30 HA 0.07 0.05 0.38 -0.75 4.63 4.37 3dbyP1 ASP 30 HB2 0.14 0.04 0.10 -0.04 2.71 2.95 3dbyP1 ASP 30 HB3 0.06 -0.04 0.05 -0.04 2.70 2.74 3dbyP1 ALA 31 H 0.03 0.36 -0.41 -0.55 8.40 7.84 3dbyP1 ALA 31 HA -0.09 0.07 0.50 -0.75 4.34 4.06 3dbyP1 ALA 31 HB3 -0.59 -0.05 0.03 -0.04 1.41 0.76 3dbyP1 LEU 32 H 0.03 0.41 -0.22 -0.55 8.37 8.04 3dbyP1 LEU 32 HA -0.09 -0.05 0.57 -0.75 4.35 4.03 3dbyP1 LEU 32 HB2 0.06 0.18 0.12 -0.04 1.64 1.96 3dbyP1 LEU 32 HB3 0.03 0.01 0.02 -0.04 1.64 1.67 3dbyP1 LEU 32 HG 0.06 0.06 -0.02 -0.04 1.64 1.69 3dbyP1 LEU 32 HD13 0.19 -0.03 -0.24 -0.04 0.93 0.80 3dbyP1 LEU 32 HD23 0.02 -0.03 0.01 -0.04 0.89 0.85 3dbyP1 ALA 33 H -0.12 0.50 0.34 -0.55 8.40 8.56 3dbyP1 ALA 33 HA 0.08 0.14 0.57 -0.75 4.34 4.38 3dbyP1 ALA 33 HB3 -0.03 -0.03 0.15 -0.04 1.41 1.46 3dbyP1 PRO 34 HA 0.03 0.13 0.41 -0.51 4.44 4.50 3dbyP1 PRO 34 HB2 0.02 -0.03 0.03 -0.04 2.28 2.26 3dbyP1 PRO 34 HB3 0.02 0.03 0.08 -0.04 2.02 2.12 3dbyP1 PRO 34 HG2 0.03 0.02 0.10 -0.04 2.03 2.13 3dbyP1 PRO 34 HG3 0.03 0.10 0.11 -0.04 2.03 2.24 3dbyP1 PRO 34 HD2 0.05 0.03 0.24 -0.04 3.68 3.96 3dbyP1 PRO 34 HD3 0.08 0.29 0.25 -0.04 3.65 4.22 3dbyP1 LYS 35 H 0.02 0.09 -0.31 -0.55 8.42 7.66 3dbyP1 LYS 35 HA 0.02 0.11 0.50 -0.75 4.32 4.19 3dbyP1 LYS 35 HB2 0.01 0.01 0.12 -0.04 1.87 1.97 3dbyP1 LYS 35 HB3 0.01 0.01 0.08 -0.04 1.79 1.85 3dbyP1 LYS 35 HG2 0.01 -0.06 -0.08 -0.04 1.46 1.29 3dbyP1 LYS 35 HG3 0.00 -0.00 -0.28 -0.04 1.46 1.14 3dbyP1 LYS 35 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 3dbyP1 LYS 35 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 3dbyP1 LYS 35 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 3dbyP1 LYS 35 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 3dbyP1 GLU 36 H 0.02 0.72 -0.44 -0.55 8.60 8.35 3dbyP1 GLU 36 HA 0.02 0.10 0.61 -0.75 4.29 4.27 3dbyP1 GLU 36 HB2 0.03 0.16 0.18 -0.04 2.09 2.42 3dbyP1 GLU 36 HB3 0.04 -0.14 0.19 -0.04 1.99 2.04 3dbyP1 GLU 36 HG2 -0.01 -0.03 0.08 -0.04 2.34 2.34 3dbyP1 GLU 36 HG3 -0.02 0.13 0.18 -0.04 2.34 2.58 3dbyP1 LYS 37 H 0.02 0.57 -0.31 -0.55 8.42 8.15 3dbyP1 LYS 37 HA 0.03 0.10 0.23 -0.75 4.32 3.93 3dbyP1 LYS 37 HB2 0.02 -0.04 0.10 -0.04 1.87 1.91 3dbyP1 LYS 37 HB3 0.02 -0.01 0.03 -0.04 1.79 1.79 3dbyP1 LYS 37 HG2 0.02 0.15 0.10 -0.04 1.46 1.69 3dbyP1 LYS 37 HG3 0.01 -0.02 0.06 -0.04 1.46 1.48 3dbyP1 LYS 37 HD2 0.02 -0.04 0.03 -0.04 1.69 1.65 3dbyP1 LYS 37 HD3 0.02 0.03 0.02 -0.04 1.68 1.71 3dbyP1 LYS 37 HE2 0.02 0.20 0.10 -0.04 2.99 3.26 3dbyP1 LYS 37 HE3 0.01 -0.05 0.04 -0.04 2.99 2.96 3dbyP1 GLU 38 H 0.04 0.14 -0.14 -0.55 8.60 8.09 3dbyP1 GLU 38 HA 0.02 0.11 0.38 -0.75 4.29 4.05 3dbyP1 GLU 38 HB2 0.04 0.02 0.08 -0.04 2.09 2.20 3dbyP1 GLU 38 HB3 0.03 0.03 0.05 -0.04 1.99 2.06 3dbyP1 GLU 38 HG2 0.02 -0.02 0.04 -0.04 2.34 2.34 3dbyP1 GLU 38 HG3 0.01 0.05 0.03 -0.04 2.34 2.39 3dbyP1 ASP 39 H 0.09 0.20 -0.13 -0.55 8.40 8.01 3dbyP1 ASP 39 HA 0.26 0.06 0.66 -0.75 4.63 4.86 3dbyP1 ASP 39 HB2 0.13 0.09 0.12 -0.04 2.71 3.00 3dbyP1 ASP 39 HB3 0.29 0.01 -0.01 -0.04 2.70 2.96 3dbyP1 ILE 40 H 0.09 0.56 -0.09 -0.55 8.25 8.26 3dbyP1 ILE 40 HA 0.12 0.05 0.51 -0.75 4.18 4.11 3dbyP1 ILE 40 HB 0.05 0.08 0.07 -0.04 1.89 2.05 3dbyP1 ILE 40 HG12 0.07 0.09 0.01 -0.04 1.49 1.62 3dbyP1 ILE 40 HG13 0.07 -0.01 -0.02 -0.04 1.21 1.20 3dbyP1 ILE 40 HG23 0.05 -0.01 -0.15 -0.04 0.93 0.77 3dbyP1 ILE 40 HD13 0.04 -0.00 -0.20 -0.04 0.88 0.68 3dbyP1 LYS 41 H 0.04 0.57 -0.13 -0.55 8.42 8.35 3dbyP1 LYS 41 HA 0.01 0.02 0.54 -0.75 4.32 4.13 3dbyP1 LYS 41 HB2 0.01 0.15 0.18 -0.04 1.87 2.17 3dbyP1 LYS 41 HB3 -0.02 0.08 0.08 -0.04 1.79 1.89 3dbyP1 LYS 41 HG2 -0.04 -0.05 0.02 -0.04 1.46 1.35 3dbyP1 LYS 41 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.45 3dbyP1 LYS 41 HD2 -0.05 -0.00 -0.01 -0.04 1.69 1.59 3dbyP1 LYS 41 HD3 -0.03 -0.02 -0.00 -0.04 1.68 1.59 3dbyP1 LYS 41 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 3dbyP1 LYS 41 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 3dbyP1 LYS 42 H -0.00 0.41 -0.14 -0.55 8.42 8.13 3dbyP1 LYS 42 HA -0.24 0.03 0.49 -0.75 4.32 3.84 3dbyP1 LYS 42 HB2 -0.10 0.09 0.22 -0.04 1.87 2.03 3dbyP1 LYS 42 HB3 -0.71 -0.05 -0.01 -0.04 1.79 0.99 3dbyP1 LYS 42 HG2 -0.15 -0.03 0.03 -0.04 1.46 1.26 3dbyP1 LYS 42 HG3 -0.08 0.04 0.06 -0.04 1.46 1.44 3dbyP1 LYS 42 HD2 0.21 -0.00 -0.04 -0.04 1.69 1.83 3dbyP1 LYS 42 HD3 0.30 -0.03 0.00 -0.04 1.68 1.91 3dbyP1 LYS 42 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 3dbyP1 LYS 42 HE3 0.05 0.00 -0.04 -0.04 2.99 2.96 3dbyP1 ALA 43 H 0.05 0.72 -0.04 -0.55 8.40 8.58 3dbyP1 ALA 43 HA 0.20 -0.03 0.40 -0.75 4.34 4.16 3dbyP1 ALA 43 HB3 0.30 0.04 0.11 -0.04 1.41 1.82 3dbyP1 THR 44 H 0.05 0.67 -0.19 -0.55 8.28 8.27 3dbyP1 THR 44 HA 0.06 -0.02 0.34 -0.75 4.39 4.01 3dbyP1 THR 44 HB 0.03 0.12 0.20 -0.04 4.32 4.63 3dbyP1 THR 44 HG23 0.02 -0.03 -0.10 -0.04 1.22 1.07 3dbyP1 TYR 45 H 0.03 0.56 -0.16 -0.55 8.29 8.17 3dbyP1 TYR 45 HA -0.13 -0.02 0.57 -0.75 4.56 4.23 3dbyP1 TYR 45 HB2 -0.21 -0.01 0.13 -0.04 3.06 2.93 3dbyP1 TYR 45 HB3 -0.40 0.15 0.21 -0.04 2.98 2.91 3dbyP1 TYR 45 HD2 -0.77 0.05 -0.04 -0.04 7.15 6.34 3dbyP1 TYR 45 HE2 -0.34 -0.01 -0.04 -0.04 6.85 6.42 3dbyP1 PHE 46 H -0.04 0.58 -0.14 -0.55 8.34 8.18 3dbyP1 PHE 46 HA -0.22 0.01 0.63 -0.75 4.62 4.28 3dbyP1 PHE 46 HB2 0.07 0.10 0.16 -0.04 3.15 3.44 3dbyP1 PHE 46 HB3 0.31 -0.06 0.04 -0.04 3.06 3.32 3dbyP1 PHE 46 HD2 -0.20 -0.01 -0.07 -0.04 7.28 6.96 3dbyP1 PHE 46 HE2 -0.25 -0.03 -0.08 -0.04 7.38 6.98 3dbyP1 PHE 46 HZ 0.09 0.04 -0.21 -0.04 7.32 7.20 3dbyP1 VAL 47 H 0.12 0.62 -0.06 -0.55 8.24 8.37 3dbyP1 VAL 47 HA 0.11 0.01 0.55 -0.75 4.13 4.05 3dbyP1 VAL 47 HB 0.04 0.15 0.17 -0.04 2.12 2.44 3dbyP1 VAL 47 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.85 3dbyP1 VAL 47 HG23 0.07 0.06 -0.07 -0.04 0.95 0.97 3dbyP1 GLU 48 H -0.05 0.52 -0.10 -0.55 8.60 8.42 3dbyP1 GLU 48 HA -0.04 0.01 0.43 -0.75 4.29 3.94 3dbyP1 GLU 48 HB2 -0.06 0.11 0.15 -0.04 2.09 2.25 3dbyP1 GLU 48 HB3 -0.15 0.04 0.07 -0.04 1.99 1.90 3dbyP1 GLU 48 HG2 -0.04 -0.06 0.06 -0.04 2.34 2.26 3dbyP1 GLU 48 HG3 -0.03 -0.00 0.02 -0.04 2.34 2.29 3dbyP1 THR 49 H -0.40 0.80 0.02 -0.55 8.28 8.16 3dbyP1 THR 49 HA -0.30 -0.01 0.39 -0.75 4.39 3.72 3dbyP1 THR 49 HB -0.48 0.05 0.21 -0.04 4.32 4.05 3dbyP1 THR 49 HG23 -0.56 -0.03 -0.12 -0.04 1.22 0.47 3dbyP1 PHE 50 H 0.05 0.65 -0.24 -0.55 8.34 8.25 3dbyP1 PHE 50 HA 0.03 -0.02 0.30 -0.75 4.62 4.17 3dbyP1 PHE 50 HB2 0.02 0.20 0.10 -0.04 3.15 3.43 3dbyP1 PHE 50 HB3 0.01 0.05 0.03 -0.04 3.06 3.11 3dbyP1 PHE 50 HD2 0.10 0.09 0.03 -0.04 7.28 7.45 3dbyP1 PHE 50 HE2 0.09 -0.01 -0.05 -0.04 7.38 7.36 3dbyP1 PHE 50 HZ 0.07 0.06 -0.37 -0.04 7.32 7.04 3dbyP1 THR 51 H 0.08 0.66 -0.00 -0.55 8.28 8.47 3dbyP1 THR 51 HA 0.06 0.00 0.61 -0.75 4.39 4.30 3dbyP1 THR 51 HB 0.01 0.09 0.20 -0.04 4.32 4.58 3dbyP1 THR 51 HG23 0.01 -0.03 -0.11 -0.04 1.22 1.05 3dbyP1 ASN 52 H -0.02 0.71 -0.14 -0.55 8.53 8.54 3dbyP1 ASN 52 HA 0.01 0.02 0.42 -0.75 4.76 4.46 3dbyP1 ASN 52 HB2 -0.05 0.15 0.13 -0.04 2.88 3.07 3dbyP1 ASN 52 HB3 -0.01 -0.07 0.01 -0.04 2.79 2.68 3dbyP1 ASN 52 HD21 -0.04 -0.07 -0.04 -0.04 7.03 6.84 3dbyP1 ASN 52 HD22 -0.06 -0.02 -0.07 -0.04 7.74 7.55 3dbyP1 LEU 53 H 0.03 0.50 -0.07 -0.55 8.37 8.29 3dbyP1 LEU 53 HA 0.20 0.02 0.51 -0.75 4.35 4.33 3dbyP1 LEU 53 HB2 0.13 0.08 0.15 -0.04 1.64 1.97 3dbyP1 LEU 53 HB3 0.26 -0.06 -0.04 -0.04 1.64 1.76 3dbyP1 LEU 53 HG -0.10 0.17 0.04 -0.04 1.64 1.70 3dbyP1 LEU 53 HD13 -0.19 -0.02 -0.06 -0.04 0.93 0.62 3dbyP1 LEU 53 HD23 -0.04 -0.02 -0.06 -0.04 0.89 0.73 3dbyP1 LEU 54 H 0.13 0.56 -0.15 -0.55 8.37 8.36 3dbyP1 LEU 54 HA 0.13 0.00 0.35 -0.75 4.35 4.08 3dbyP1 LEU 54 HB2 0.10 -0.01 0.05 -0.04 1.64 1.74 3dbyP1 LEU 54 HB3 0.07 0.15 0.15 -0.04 1.64 1.97 3dbyP1 LEU 54 HG 0.04 -0.01 -0.18 -0.04 1.64 1.44 3dbyP1 LEU 54 HD13 0.04 -0.02 0.09 -0.04 0.93 1.01 3dbyP1 LEU 54 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 3dbyP1 ASN 55 H 0.05 0.35 -0.37 -0.55 8.53 8.01 3dbyP1 ASN 55 HA 0.01 0.07 0.51 -0.75 4.76 4.59 3dbyP1 ASN 55 HB2 0.02 0.09 0.09 -0.04 2.88 3.03 3dbyP1 ASN 55 HB3 0.01 -0.06 0.03 -0.04 2.79 2.72 3dbyP1 ASN 55 HD21 0.01 -0.08 -0.03 -0.04 7.03 6.90 3dbyP1 ASN 55 HD22 0.01 -0.03 -0.08 -0.04 7.74 7.60 3dbyP1 LYS 56 H 0.02 0.38 -0.37 -0.55 8.42 7.89 3dbyP1 LYS 56 HA -0.04 0.04 0.46 -0.75 4.32 4.03 3dbyP1 LYS 56 HB2 0.06 0.32 0.20 -0.04 1.87 2.40 3dbyP1 LYS 56 HB3 0.02 0.06 -0.00 -0.04 1.79 1.83 3dbyP1 LYS 56 HG2 0.00 -0.04 -0.03 -0.04 1.46 1.35 3dbyP1 LYS 56 HG3 0.03 -0.01 0.02 -0.04 1.46 1.46 3dbyP1 LYS 56 HD2 0.17 0.04 -0.04 -0.04 1.69 1.81 3dbyP1 LYS 56 HD3 0.33 -0.05 -0.06 -0.04 1.68 1.85 3dbyP1 LYS 56 HE2 0.06 0.01 -0.03 -0.04 2.99 2.99 3dbyP1 LYS 56 HE3 0.10 -0.03 -0.04 -0.04 2.99 2.98 3dbyP1 VAL 57 H -0.11 0.32 -0.48 -0.55 8.24 7.42 3dbyP1 VAL 57 HA -0.83 -0.01 0.03 -0.75 4.13 2.56 3dbyP1 VAL 57 HB -0.09 0.16 0.10 -0.04 2.12 2.24 3dbyP1 VAL 57 HG13 -0.03 -0.00 -0.10 -0.04 0.97 0.80 3dbyP1 VAL 57 HG23 -0.14 -0.03 -0.03 -0.04 0.95 0.71 3dbyP1 ARG 58 H -0.09 0.18 -0.34 -0.55 8.46 7.66 3dbyP1 ARG 58 HA -0.06 0.15 0.88 -0.75 4.34 4.56 3dbyP1 ARG 58 HB2 -0.03 0.05 0.03 -0.04 1.90 1.90 3dbyP1 ARG 58 HB3 -0.02 -0.02 0.15 -0.04 1.80 1.87 3dbyP1 ARG 58 HG2 -0.01 0.01 -0.02 -0.04 1.67 1.60 3dbyP1 ARG 58 HG3 -0.02 0.01 -0.05 -0.04 1.67 1.57 3dbyP1 ARG 58 HD2 -0.01 0.01 0.00 -0.04 3.22 3.19 3dbyP1 ARG 58 HD3 -0.00 -0.02 0.03 -0.04 3.22 3.19 3dbyP1 ASN 59 H -0.13 0.94 -0.15 -0.55 8.53 8.64 3dbyP1 ASN 59 HA -0.03 0.13 0.82 -0.75 4.76 4.92 3dbyP1 ASN 59 HB2 -0.04 0.06 0.18 -0.04 2.88 3.04 3dbyP1 ASN 59 HB3 -0.02 -0.07 0.19 -0.04 2.79 2.85 3dbyP1 ASN 59 HD21 -0.02 0.01 0.01 -0.04 7.03 6.99 3dbyP1 ASN 59 HD22 -0.02 -0.02 0.07 -0.04 7.74 7.73 3dbyP1 VAL 60 H -0.08 0.33 -0.25 -0.55 8.24 7.69 3dbyP1 VAL 60 HA 0.00 0.14 0.83 -0.75 4.13 4.36 3dbyP1 VAL 60 HB 0.08 -0.05 -0.06 -0.04 2.12 2.05 3dbyP1 VAL 60 HG13 0.02 0.01 -0.30 -0.04 0.97 0.67 3dbyP1 VAL 60 HG23 -0.45 -0.01 -0.31 -0.04 0.95 0.14 3dbyP1 ASN 61 H 0.05 0.16 0.12 -0.55 8.53 8.31 3dbyP1 ASN 61 HA 0.06 0.13 0.70 -0.75 4.76 4.90 3dbyP1 ASN 61 HB2 0.07 -0.03 0.17 -0.04 2.88 3.05 3dbyP1 ASN 61 HB3 0.07 -0.04 0.07 -0.04 2.79 2.84 3dbyP1 ASN 61 HD21 0.03 0.06 -0.02 -0.04 7.03 7.05 3dbyP1 ASN 61 HD22 0.03 0.03 -0.10 -0.04 7.74 7.66 3dbyP1 LEU 62 H 0.15 0.17 0.17 -0.55 8.37 8.31 3dbyP1 LEU 62 HA 0.23 0.12 -0.01 -0.75 4.35 3.94 3dbyP1 LEU 62 HB2 0.34 -0.05 0.13 -0.04 1.64 2.01 3dbyP1 LEU 62 HB3 0.35 0.03 -0.01 -0.04 1.64 1.96 3dbyP1 LEU 62 HG 0.09 0.10 0.07 -0.04 1.64 1.87 3dbyP1 LEU 62 HD13 0.12 -0.01 0.06 -0.04 0.93 1.06 3dbyP1 LEU 62 HD23 0.13 0.02 -0.05 -0.04 0.89 0.95 3dbyP1 MET 63 H 0.20 0.06 -0.04 -0.55 8.47 8.14 3dbyP1 MET 63 HA 0.30 0.23 0.52 -0.75 4.52 4.82 3dbyP1 MET 63 HB2 -0.02 -0.03 0.11 -0.04 2.15 2.17 3dbyP1 MET 63 HB3 0.05 -0.07 0.07 -0.04 2.03 2.03 3dbyP1 MET 63 HG2 0.06 0.06 -0.07 -0.04 2.63 2.65 3dbyP1 MET 63 HG3 0.08 0.06 0.02 -0.04 2.56 2.67 3dbyP1 MET 63 HE3 0.00 -0.02 -0.05 -0.04 2.10 1.99 3dbyP1 ALA 64 H 0.12 0.03 -0.19 -0.55 8.40 7.81 3dbyP1 ALA 64 HA 0.07 0.10 0.51 -0.75 4.34 4.26 3dbyP1 ALA 64 HB3 0.08 0.02 0.08 -0.04 1.41 1.55 3dbyP1 PHE 65 H 0.27 0.52 -0.19 -0.55 8.34 8.38 3dbyP1 PHE 65 HA 0.00 0.00 0.35 -0.75 4.62 4.22 3dbyP1 PHE 65 HB2 0.01 -0.00 -0.10 -0.04 3.15 3.02 3dbyP1 PHE 65 HB3 0.02 0.12 0.02 -0.04 3.06 3.18 3dbyP1 PHE 65 HD2 -0.30 0.02 -0.10 -0.04 7.28 6.86 3dbyP1 PHE 65 HE2 -0.36 0.00 -0.06 -0.04 7.38 6.92 3dbyP1 PHE 65 HZ -0.05 0.06 -0.12 -0.04 7.32 7.16 3dbyP1 SER 66 H 0.21 0.43 -0.39 -0.55 8.46 8.17 3dbyP1 SER 66 HA 0.09 -0.04 0.26 -0.75 4.49 4.05 3dbyP1 SER 66 HB2 0.16 0.47 0.12 -0.04 3.95 4.66 3dbyP1 SER 66 HB3 0.10 -0.03 -0.13 -0.04 3.93 3.83 3dbyP1 LYS 67 H -0.01 0.39 -0.34 -0.55 8.42 7.91 3dbyP1 LYS 67 HA -0.04 0.07 0.58 -0.75 4.32 4.17 3dbyP1 LYS 67 HB2 -0.01 0.06 0.07 -0.04 1.87 1.94 3dbyP1 LYS 67 HB3 -0.02 -0.03 0.08 -0.04 1.79 1.79 3dbyP1 LYS 67 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.41 3dbyP1 LYS 67 HG3 0.03 0.14 0.10 -0.04 1.46 1.69 3dbyP1 LYS 67 HD2 0.01 -0.04 0.04 -0.04 1.69 1.65 3dbyP1 LYS 67 HD3 0.01 -0.01 0.02 -0.04 1.68 1.65 3dbyP1 LYS 67 HE2 0.03 -0.08 0.02 -0.04 2.99 2.92 3dbyP1 LYS 67 HE3 0.02 -0.04 0.02 -0.04 2.99 2.95 3dbyP1 GLU 68 H -0.12 0.35 -0.03 -0.55 8.60 8.26 3dbyP1 GLU 68 HA -0.09 0.04 0.59 -0.75 4.29 4.07 3dbyP1 GLU 68 HB2 -0.08 0.01 0.14 -0.04 2.09 2.12 3dbyP1 GLU 68 HB3 -0.31 0.13 0.19 -0.04 1.99 1.96 3dbyP1 GLU 68 HG2 -0.14 -0.03 -0.12 -0.04 2.34 2.01 3dbyP1 GLU 68 HG3 -0.06 -0.02 0.04 -0.04 2.34 2.25 3dbyP1 ALA 69 H -0.52 0.66 -0.01 -0.55 8.40 7.98 3dbyP1 ALA 69 HA -0.18 0.01 0.46 -0.75 4.34 3.87 3dbyP1 ALA 69 HB3 -0.28 0.03 -0.02 -0.04 1.41 1.10 3dbyP1 GLU 70 H -0.13 0.41 -0.35 -0.55 8.60 7.98 3dbyP1 GLU 70 HA -0.13 -0.01 0.43 -0.75 4.29 3.83 3dbyP1 GLU 70 HB2 -0.12 0.11 0.12 -0.04 2.09 2.16 3dbyP1 GLU 70 HB3 -0.07 0.06 0.16 -0.04 1.99 2.09 3dbyP1 GLU 70 HG2 -0.06 -0.08 -0.11 -0.04 2.34 2.05 3dbyP1 GLU 70 HG3 -0.11 -0.03 0.03 -0.04 2.34 2.18 3dbyP1 GLN 71 H -0.06 0.58 -0.09 -0.55 8.47 8.36 3dbyP1 GLN 71 HA 0.00 0.01 0.53 -0.75 4.36 4.15 3dbyP1 GLN 71 HB2 -0.02 0.04 0.16 -0.04 2.15 2.30 3dbyP1 GLN 71 HB3 -0.04 0.15 0.21 -0.04 2.02 2.30 3dbyP1 GLN 71 HG2 -0.00 -0.00 0.00 -0.04 2.40 2.35 3dbyP1 GLN 71 HG3 0.01 -0.02 -0.20 -0.04 2.39 2.14 3dbyP1 GLN 71 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.94 3dbyP1 GLN 71 HE22 0.03 0.00 -0.04 -0.04 7.69 7.64 3dbyP1 ALA 72 H -0.04 0.52 -0.19 -0.55 8.40 8.14 3dbyP1 ALA 72 HA 0.07 0.01 0.50 -0.75 4.34 4.16 3dbyP1 ALA 72 HB3 -0.28 0.02 0.06 -0.04 1.41 1.17 3dbyP1 ALA 73 H 0.13 0.55 -0.10 -0.55 8.40 8.44 3dbyP1 ALA 73 HA 0.34 -0.00 0.50 -0.75 4.34 4.43 3dbyP1 ALA 73 HB3 0.11 0.02 0.07 -0.04 1.41 1.57 3dbyP1 LYS 74 H 0.05 0.65 -0.16 -0.55 8.42 8.41 3dbyP1 LYS 74 HA 0.03 0.00 0.52 -0.75 4.32 4.12 3dbyP1 LYS 74 HB2 0.03 0.14 0.18 -0.04 1.87 2.18 3dbyP1 LYS 74 HB3 0.03 -0.06 0.03 -0.04 1.79 1.75 3dbyP1 LYS 74 HG2 -0.01 -0.07 0.02 -0.04 1.46 1.36 3dbyP1 LYS 74 HG3 -0.01 0.09 0.06 -0.04 1.46 1.55 3dbyP1 LYS 74 HD2 -0.01 0.02 -0.07 -0.04 1.69 1.59 3dbyP1 LYS 74 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 3dbyP1 LYS 74 HE2 -0.03 -0.03 -0.03 -0.04 2.99 2.85 3dbyP1 LYS 74 HE3 -0.04 0.01 -0.05 -0.04 2.99 2.87 3dbyP1 GLU 75 H 0.13 0.53 -0.17 -0.55 8.60 8.55 3dbyP1 GLU 75 HA 0.16 0.03 0.58 -0.75 4.29 4.31 3dbyP1 GLU 75 HB2 0.29 0.14 0.19 -0.04 2.09 2.67 3dbyP1 GLU 75 HB3 0.51 -0.06 -0.03 -0.04 1.99 2.37 3dbyP1 GLU 75 HG2 0.14 -0.05 0.03 -0.04 2.34 2.41 3dbyP1 GLU 75 HG3 0.11 0.07 0.03 -0.04 2.34 2.51 3dbyP1 ILE 76 H 0.13 0.56 -0.10 -0.55 8.25 8.29 3dbyP1 ILE 76 HA -0.76 0.03 0.46 -0.75 4.18 3.16 3dbyP1 ILE 76 HB -0.15 0.07 0.12 -0.04 1.89 1.89 3dbyP1 ILE 76 HG12 -0.21 -0.09 0.05 -0.04 1.49 1.20 3dbyP1 ILE 76 HG13 -1.37 -0.01 0.05 -0.04 1.21 -0.15 3dbyP1 ILE 76 HG23 -0.02 0.02 0.02 -0.04 0.93 0.90 3dbyP1 ILE 76 HD13 -0.10 -0.00 -0.02 -0.04 0.88 0.72 3dbyP1 ARG 77 H 0.03 0.56 -0.25 -0.55 8.46 8.25 3dbyP1 ARG 77 HA -0.01 -0.02 0.39 -0.75 4.34 3.94 3dbyP1 ARG 77 HB2 0.00 0.06 0.10 -0.04 1.90 2.02 3dbyP1 ARG 77 HB3 0.02 0.15 0.15 -0.04 1.80 2.08 3dbyP1 ARG 77 HG2 -0.01 -0.05 -0.17 -0.04 1.67 1.40 3dbyP1 ARG 77 HG3 -0.03 -0.04 0.04 -0.04 1.67 1.60 3dbyP1 ARG 77 HD2 -0.02 -0.01 -0.06 -0.04 3.22 3.09 3dbyP1 ARG 77 HD3 -0.01 0.04 -0.02 -0.04 3.22 3.19 3dbyP1 ALA 78 H 0.07 0.45 -0.27 -0.55 8.40 8.11 3dbyP1 ALA 78 HA 0.04 -0.00 0.45 -0.75 4.34 4.08 3dbyP1 ALA 78 HB3 0.09 0.04 0.10 -0.04 1.41 1.61 3dbyP1 PHE 79 H 0.23 0.53 -0.13 -0.55 8.34 8.41 3dbyP1 PHE 79 HA 0.09 -0.00 0.52 -0.75 4.62 4.47 3dbyP1 PHE 79 HB2 0.25 0.04 0.12 -0.04 3.15 3.52 3dbyP1 PHE 79 HB3 -0.16 0.20 0.20 -0.04 3.06 3.27 3dbyP1 PHE 79 HD2 0.04 0.01 -0.00 -0.04 7.28 7.29 3dbyP1 PHE 79 HE2 0.15 -0.03 -0.01 -0.04 7.38 7.46 3dbyP1 PHE 79 HZ 0.15 0.07 -0.02 -0.04 7.32 7.48 3dbyP1 LYS 80 H 0.01 0.61 -0.14 -0.55 8.42 8.34 3dbyP1 LYS 80 HA -0.27 -0.01 0.33 -0.75 4.32 3.62 3dbyP1 LYS 80 HB2 -0.06 0.16 0.14 -0.04 1.87 2.07 3dbyP1 LYS 80 HB3 -0.10 -0.04 -0.07 -0.04 1.79 1.54 3dbyP1 LYS 80 HG2 -0.10 -0.06 -0.02 -0.04 1.46 1.24 3dbyP1 LYS 80 HG3 -0.04 0.09 0.01 -0.04 1.46 1.48 3dbyP1 LYS 80 HD2 -0.04 0.01 -0.14 -0.04 1.69 1.48 3dbyP1 LYS 80 HD3 -0.10 -0.05 -0.24 -0.04 1.68 1.24 3dbyP1 LYS 80 HE2 -0.08 -0.04 -0.08 -0.04 2.99 2.75 3dbyP1 LYS 80 HE3 -0.01 0.02 -0.12 -0.04 2.99 2.84 3dbyP1 LEU 81 H -0.03 0.67 -0.05 -0.55 8.37 8.41 3dbyP1 LEU 81 HA -0.05 -0.02 0.46 -0.75 4.35 3.99 3dbyP1 LEU 81 HB2 -0.00 0.08 0.16 -0.04 1.64 1.84 3dbyP1 LEU 81 HB3 -0.02 -0.04 0.01 -0.04 1.64 1.55 3dbyP1 LEU 81 HG -0.03 0.09 0.07 -0.04 1.64 1.72 3dbyP1 LEU 81 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.79 3dbyP1 LEU 81 HD23 -0.04 -0.02 -0.00 -0.04 0.89 0.79 3dbyP1 ASN 82 H -0.01 0.75 -0.19 -0.55 8.53 8.53 3dbyP1 ASN 82 HA -0.00 -0.01 0.48 -0.75 4.76 4.47 3dbyP1 ASN 82 HB2 0.06 0.06 0.11 -0.04 2.88 3.07 3dbyP1 ASN 82 HB3 0.04 0.07 0.14 -0.04 2.79 3.00 3dbyP1 ASN 82 HD21 0.05 -0.03 -0.08 -0.04 7.03 6.94 3dbyP1 ASN 82 HD22 0.08 0.02 -0.10 -0.04 7.74 7.70 3dbyP1 ILE 83 H -0.18 0.71 -0.06 -0.55 8.25 8.16 3dbyP1 ILE 83 HA -0.09 -0.02 0.46 -0.75 4.18 3.78 3dbyP1 ILE 83 HB -0.23 0.15 0.14 -0.04 1.89 1.91 3dbyP1 ILE 83 HG12 -0.22 -0.07 0.00 -0.04 1.49 1.16 3dbyP1 ILE 83 HG13 -0.57 0.18 0.06 -0.04 1.21 0.84 3dbyP1 ILE 83 HG23 -0.08 -0.03 -0.17 -0.04 0.93 0.61 3dbyP1 ILE 83 HD13 -0.56 -0.02 -0.08 -0.04 0.88 0.18 3dbyP1 ILE 84 H -0.08 0.56 -0.21 -0.55 8.25 7.97 3dbyP1 ILE 84 HA -0.04 -0.02 0.36 -0.75 4.18 3.73 3dbyP1 ILE 84 HB -0.05 0.11 0.17 -0.04 1.89 2.08 3dbyP1 ILE 84 HG12 -0.05 -0.08 0.01 -0.04 1.49 1.33 3dbyP1 ILE 84 HG13 -0.07 0.17 -0.01 -0.04 1.21 1.25 3dbyP1 ILE 84 HG23 -0.04 -0.02 -0.15 -0.04 0.93 0.68 3dbyP1 ILE 84 HD13 -0.07 -0.03 -0.21 -0.04 0.88 0.53 3dbyP1 GLN 85 H -0.03 0.71 -0.02 -0.55 8.47 8.59 3dbyP1 GLN 85 HA -0.02 -0.01 0.44 -0.75 4.36 4.02 3dbyP1 GLN 85 HB2 -0.01 0.03 0.13 -0.04 2.15 2.26 3dbyP1 GLN 85 HB3 -0.01 0.14 0.17 -0.04 2.02 2.27 3dbyP1 GLN 85 HG2 -0.01 -0.00 -0.21 -0.04 2.40 2.14 3dbyP1 GLN 85 HG3 -0.01 -0.04 0.01 -0.04 2.39 2.31 3dbyP1 GLN 85 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.89 3dbyP1 GLN 85 HE22 -0.00 -0.00 -0.05 -0.04 7.69 7.60 3dbyP1 LYS 86 H -0.02 0.64 -0.19 -0.55 8.42 8.30 3dbyP1 LYS 86 HA -0.01 0.02 0.46 -0.75 4.32 4.03 3dbyP1 LYS 86 HB2 -0.03 0.17 0.12 -0.04 1.87 2.10 3dbyP1 LYS 86 HB3 -0.02 -0.07 -0.21 -0.04 1.79 1.45 3dbyP1 LYS 86 HG2 -0.00 0.02 -0.08 -0.04 1.46 1.35 3dbyP1 LYS 86 HG3 -0.00 -0.02 -0.01 -0.04 1.46 1.38 3dbyP1 LYS 86 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.60 3dbyP1 LYS 86 HD3 0.01 0.05 -0.09 -0.04 1.68 1.60 3dbyP1 LYS 86 HE2 -0.01 -0.01 -0.08 -0.04 2.99 2.84 3dbyP1 LYS 86 HE3 -0.00 0.09 -0.10 -0.04 2.99 2.94 3dbyP1 GLN 87 H -0.03 0.53 -0.22 -0.55 8.47 8.21 3dbyP1 GLN 87 HA -0.02 0.01 0.50 -0.75 4.36 4.10 3dbyP1 GLN 87 HB2 -0.02 0.16 0.25 -0.04 2.15 2.49 3dbyP1 GLN 87 HB3 -0.01 -0.07 0.06 -0.04 2.02 1.95 3dbyP1 GLN 87 HG2 -0.02 0.00 0.04 -0.04 2.40 2.38 3dbyP1 GLN 87 HG3 -0.03 0.10 -0.00 -0.04 2.39 2.42 3dbyP1 GLN 87 HE21 0.05 -0.14 -0.39 -0.04 6.97 6.44 3dbyP1 GLN 87 HE22 0.01 0.07 0.05 -0.04 7.69 7.78 3dbyP1 LEU 88 H -0.02 0.55 -0.13 -0.55 8.37 8.23 3dbyP1 LEU 88 HA -0.01 0.01 0.38 -0.75 4.35 3.98 3dbyP1 LEU 88 HB2 -0.01 0.14 0.14 -0.04 1.64 1.87 3dbyP1 LEU 88 HB3 -0.01 -0.05 0.12 -0.04 1.64 1.66 3dbyP1 LEU 88 HG -0.02 0.17 0.05 -0.04 1.64 1.79 3dbyP1 LEU 88 HD13 -0.02 -0.03 -0.04 -0.04 0.93 0.81 3dbyP1 LEU 88 HD23 -0.02 -0.03 0.00 -0.04 0.89 0.81 3dbyP1 GLU 89 H -0.01 0.23 -0.55 -0.55 8.60 7.72 3dbyP1 GLU 89 HA -0.01 0.16 0.84 -0.75 4.29 4.53 3dbyP1 GLU 89 HB2 -0.01 0.00 0.08 -0.04 2.09 2.12 3dbyP1 GLU 89 HB3 -0.00 -0.04 0.16 -0.04 1.99 2.06 3dbyP1 GLU 89 HG2 -0.01 -0.01 -0.02 -0.04 2.34 2.26 3dbyP1 GLU 89 HG3 -0.01 0.03 -0.18 -0.04 2.34 2.14 3dbyP1 GLY 90 H -0.01 0.41 -0.23 -0.55 8.43 8.06 3dbyP1 GLY 90 HA2 -0.01 0.04 0.39 -0.51 4.01 3.92 3dbyP1 GLY 90 HA3 -0.01 -0.01 0.37 -0.51 4.01 3.85 3dbyP1 LYS 91 H -0.01 0.67 -0.08 -0.55 8.42 8.45 3dbyP1 LYS 91 HA -0.01 0.19 0.77 -0.75 4.32 4.53 3dbyP1 LYS 91 HB2 -0.01 -0.05 0.05 -0.04 1.87 1.83 3dbyP1 LYS 91 HB3 -0.00 -0.08 0.16 -0.04 1.79 1.83 3dbyP1 LYS 91 HG2 -0.00 -0.01 -0.05 -0.04 1.46 1.35 3dbyP1 LYS 91 HG3 -0.00 0.28 -0.26 -0.04 1.46 1.44 3dbyP1 LYS 91 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 3dbyP1 LYS 91 HD3 0.00 -0.07 -0.00 -0.04 1.68 1.57 3dbyP1 LYS 91 HE2 0.00 -0.05 0.00 -0.04 2.99 2.90 3dbyP1 LYS 91 HE3 -0.00 0.11 0.01 -0.04 2.99 3.06 3dbyP1 ILE 92 H -0.02 0.30 -0.18 -0.55 8.25 7.80 3dbyP1 ILE 92 HA -0.02 0.10 0.68 -0.75 4.18 4.19 3dbyP1 ILE 92 HB -0.02 0.05 -0.28 -0.04 1.89 1.61 3dbyP1 ILE 92 HG12 -0.05 0.01 -0.26 -0.04 1.49 1.15 3dbyP1 ILE 92 HG13 -0.02 -0.02 0.07 -0.04 1.21 1.21 3dbyP1 ILE 92 HG23 -0.04 0.00 -0.26 -0.04 0.93 0.59 3dbyP1 ILE 92 HD13 -0.03 -0.00 -0.06 -0.04 0.88 0.74 3dbyP1 THR 93 H -0.04 0.16 0.09 -0.55 8.28 7.94 3dbyP1 THR 93 HA -0.09 0.22 0.89 -0.75 4.39 4.66 3dbyP1 THR 93 HB -0.06 -0.09 0.20 -0.04 4.32 4.34 3dbyP1 THR 93 HG23 -0.11 0.01 -0.05 -0.04 1.22 1.03 3dbyP1 ILE 94 H -0.17 0.35 0.10 -0.55 8.25 7.97 3dbyP1 ILE 94 HA -0.36 0.23 0.80 -0.75 4.18 4.09 3dbyP1 ILE 94 HB -0.10 -0.01 -0.20 -0.04 1.89 1.54 3dbyP1 ILE 94 HG12 -0.14 -0.14 -0.17 -0.04 1.49 1.00 3dbyP1 ILE 94 HG13 -0.12 0.08 -0.33 -0.04 1.21 0.79 3dbyP1 ILE 94 HG23 -0.04 0.02 -0.10 -0.04 0.93 0.77 3dbyP1 ILE 94 HD13 0.02 -0.01 -0.09 -0.04 0.88 0.77 3dbyP1 HIS 95 H -0.33 0.64 0.18 -0.55 8.41 8.35 3dbyP1 HIS 95 HA -0.09 0.18 0.66 -0.75 4.63 4.63 3dbyP1 HIS 95 HB2 -0.27 0.02 0.21 -0.04 3.26 3.18 3dbyP1 HIS 95 HB3 -0.14 -0.04 0.19 -0.04 3.20 3.17 3dbyP1 HIS 95 HD2 -0.05 -0.00 -0.10 -0.04 6.97 6.77 3dbyP1 HIS 95 HE1 -0.04 -0.05 -0.10 -0.04 7.75 7.52 3dbyP1 PHE 96 H -0.04 0.13 -0.49 -0.55 8.34 7.39 3dbyP1 PHE 96 HA -0.02 0.16 0.73 -0.75 4.62 4.73 3dbyP1 PHE 96 HB2 0.07 -0.02 -0.07 -0.04 3.15 3.09 3dbyP1 PHE 96 HB3 0.19 -0.04 -0.02 -0.04 3.06 3.14 3dbyP1 PHE 96 HD2 -0.02 0.01 0.00 -0.04 7.28 7.23 3dbyP1 PHE 96 HE2 0.01 -0.02 -0.26 -0.04 7.38 7.07 3dbyP1 PHE 96 HZ 0.02 -0.03 -0.10 -0.04 7.32 7.17 3dbyP1 THR 97 H 0.17 0.07 0.11 -0.55 8.28 8.08 3dbyP1 THR 97 HA 0.06 0.26 0.58 -0.75 4.39 4.54 3dbyP1 THR 97 HB 0.03 0.02 0.13 -0.04 4.32 4.46 3dbyP1 THR 97 HG23 0.03 0.05 0.00 -0.04 1.22 1.26 3dbyP1 PRO 98 HA -0.01 0.11 0.37 -0.51 4.44 4.41 3dbyP1 PRO 98 HB2 -0.03 -0.00 0.02 -0.04 2.28 2.23 3dbyP1 PRO 98 HB3 -0.03 0.08 0.06 -0.04 2.02 2.10 3dbyP1 PRO 98 HG2 -0.01 0.08 0.07 -0.04 2.03 2.14 3dbyP1 PRO 98 HG3 -0.01 0.11 0.07 -0.04 2.03 2.16 3dbyP1 PRO 98 HD2 0.01 0.09 0.23 -0.04 3.68 3.96 3dbyP1 PRO 98 HD3 0.02 0.26 0.22 -0.04 3.65 4.10 3dbyP1 THR 99 H -0.04 0.17 -0.13 -0.55 8.28 7.74 3dbyP1 THR 99 HA -0.20 0.09 0.47 -0.75 4.39 4.00 3dbyP1 THR 99 HB -0.08 -0.01 0.03 -0.04 4.32 4.21 3dbyP1 THR 99 HG23 -0.40 0.02 -0.13 -0.04 1.22 0.67 3dbyP1 PHE 100 H 0.08 0.12 -0.30 -0.55 8.34 7.69 3dbyP1 PHE 100 HA -0.18 0.06 0.43 -0.75 4.62 4.18 3dbyP1 PHE 100 HB2 -0.08 -0.07 0.11 -0.04 3.15 3.07 3dbyP1 PHE 100 HB3 -0.16 0.09 0.01 -0.04 3.06 2.97 3dbyP1 PHE 100 HD2 -0.57 0.00 -0.07 -0.04 7.28 6.60 3dbyP1 PHE 100 HE2 -0.32 0.03 -0.09 -0.04 7.38 6.95 3dbyP1 PHE 100 HZ -0.09 -0.01 -0.05 -0.04 7.32 7.13 3dbyP1 ILE 101 H -0.00 0.40 -0.21 -0.55 8.25 7.88 3dbyP1 ILE 101 HA -0.21 0.05 0.44 -0.75 4.18 3.71 3dbyP1 ILE 101 HB -0.04 0.08 0.04 -0.04 1.89 1.94 3dbyP1 ILE 101 HG12 0.07 -0.01 -0.07 -0.04 1.49 1.43 3dbyP1 ILE 101 HG13 0.14 -0.04 -0.12 -0.04 1.21 1.15 3dbyP1 ILE 101 HG23 -0.10 0.00 -0.08 -0.04 0.93 0.72 3dbyP1 ILE 101 HD13 0.09 0.01 -0.16 -0.04 0.88 0.77 3dbyP1 ASN 102 H -0.14 0.56 -0.16 -0.55 8.53 8.25 3dbyP1 ASN 102 HA -0.10 0.01 0.41 -0.75 4.76 4.32 3dbyP1 ASN 102 HB2 -0.12 0.11 0.11 -0.04 2.88 2.95 3dbyP1 ASN 102 HB3 -0.21 0.08 0.13 -0.04 2.79 2.74 3dbyP1 ASN 102 HD21 -0.04 0.01 -0.05 -0.04 7.03 6.90 3dbyP1 ASN 102 HD22 -0.07 0.00 -0.07 -0.04 7.74 7.56 3dbyP1 HIS 103 H -0.28 0.64 -0.13 -0.55 8.41 8.10 3dbyP1 HIS 103 HA -0.20 0.00 0.53 -0.75 4.63 4.20 3dbyP1 HIS 103 HB2 -0.35 0.17 0.14 -0.04 3.26 3.18 3dbyP1 HIS 103 HB3 -0.26 -0.05 0.00 -0.04 3.20 2.85 3dbyP1 HIS 103 HD2 -0.16 -0.03 -0.11 -0.04 6.97 6.63 3dbyP1 HIS 103 HE1 -0.05 -0.02 -0.06 -0.04 7.75 7.57 3dbyP1 MET 104 H -0.30 0.45 -0.20 -0.55 8.47 7.87 3dbyP1 MET 104 HA -0.23 -0.01 0.47 -0.75 4.52 4.00 3dbyP1 MET 104 HB2 -0.27 0.22 0.13 -0.04 2.15 2.19 3dbyP1 MET 104 HB3 -0.46 -0.08 0.02 -0.04 2.03 1.47 3dbyP1 MET 104 HG2 -0.96 -0.05 0.02 -0.04 2.63 1.60 3dbyP1 MET 104 HG3 -0.59 0.23 0.10 -0.04 2.56 2.26 3dbyP1 MET 104 HE3 -0.17 -0.01 -0.06 -0.04 2.10 1.82 3dbyP1 VAL 105 H -0.12 0.44 -0.30 -0.55 8.24 7.70 3dbyP1 VAL 105 HA -0.06 -0.01 0.37 -0.75 4.13 3.67 3dbyP1 VAL 105 HB -0.07 0.17 0.14 -0.04 2.12 2.32 3dbyP1 VAL 105 HG13 -0.05 -0.02 -0.08 -0.04 0.97 0.78 3dbyP1 VAL 105 HG23 -0.07 0.05 -0.03 -0.04 0.95 0.86 3dbyP1 ASN 106 H -0.09 0.62 0.01 -0.55 8.53 8.52 3dbyP1 ASN 106 HA -0.12 0.00 0.48 -0.75 4.76 4.37 3dbyP1 ASN 106 HB2 -0.19 0.16 0.19 -0.04 2.88 3.00 3dbyP1 ASN 106 HB3 -0.27 -0.04 0.02 -0.04 2.79 2.46 3dbyP1 ASN 106 HD21 -0.01 -0.05 -0.06 -0.04 7.03 6.88 3dbyP1 ASN 106 HD22 -0.12 -0.02 0.02 -0.04 7.74 7.58 3dbyP1 GLU 107 H -0.08 0.44 -0.39 -0.55 8.60 8.02 3dbyP1 GLU 107 HA -0.05 0.01 0.43 -0.75 4.29 3.93 3dbyP1 GLU 107 HB2 0.23 0.16 0.20 -0.04 2.09 2.64 3dbyP1 GLU 107 HB3 0.55 -0.06 -0.01 -0.04 1.99 2.43 3dbyP1 GLU 107 HG2 -0.06 -0.06 -0.02 -0.04 2.34 2.17 3dbyP1 GLU 107 HG3 -0.17 0.11 0.01 -0.04 2.34 2.25 3dbyP1 VAL 108 H 0.03 0.65 0.11 -0.55 8.24 8.49 3dbyP1 VAL 108 HA -0.11 -0.01 0.56 -0.75 4.13 3.82 3dbyP1 VAL 108 HB 0.02 0.03 0.13 -0.04 2.12 2.26 3dbyP1 VAL 108 HG13 -0.03 0.02 0.05 -0.04 0.97 0.97 3dbyP1 VAL 108 HG23 0.03 0.01 0.00 -0.04 0.95 0.95 3dbyP1 GLU 109 H -0.09 0.64 -0.24 -0.55 8.60 8.36 3dbyP1 GLU 109 HA -0.08 -0.04 0.48 -0.75 4.29 3.90 3dbyP1 GLU 109 HB2 -0.09 0.17 0.12 -0.04 2.09 2.25 3dbyP1 GLU 109 HB3 -0.06 -0.07 0.04 -0.04 1.99 1.86 3dbyP1 GLU 109 HG2 -0.05 -0.09 0.02 -0.04 2.34 2.17 3dbyP1 GLU 109 HG3 -0.06 0.34 0.09 -0.04 2.34 2.67 3dbyP1 GLU 110 H -0.19 0.43 -0.26 -0.55 8.60 8.03 3dbyP1 GLU 110 HA 0.03 0.00 0.53 -0.75 4.29 4.10 3dbyP1 GLU 110 HB2 -0.20 0.22 0.23 -0.04 2.09 2.29 3dbyP1 GLU 110 HB3 0.27 -0.08 0.01 -0.04 1.99 2.15 3dbyP1 GLU 110 HG2 -0.15 0.20 0.04 -0.04 2.34 2.39 3dbyP1 GLU 110 HG3 0.10 -0.07 -0.00 -0.04 2.34 2.32 3dbyP1 TYR 111 H -0.69 0.44 -0.08 -0.55 8.29 7.42 3dbyP1 TYR 111 HA -1.02 0.00 0.48 -0.75 4.56 3.27 3dbyP1 TYR 111 HB2 -1.28 0.00 0.14 -0.04 3.06 1.88 3dbyP1 TYR 111 HB3 -0.43 0.16 0.18 -0.04 2.98 2.85 3dbyP1 TYR 111 HD2 -0.26 -0.01 0.01 -0.04 7.15 6.86 3dbyP1 TYR 111 HE2 0.22 0.00 -0.14 -0.04 6.85 6.89 3dbyP1 ILE 112 H -0.17 0.66 -0.02 -0.55 8.25 8.17 3dbyP1 ILE 112 HA -0.22 -0.00 0.46 -0.75 4.18 3.67 3dbyP1 ILE 112 HB -0.08 0.11 0.12 -0.04 1.89 2.00 3dbyP1 ILE 112 HG12 -0.09 -0.02 -0.01 -0.04 1.49 1.32 3dbyP1 ILE 112 HG13 -0.10 0.04 -0.02 -0.04 1.21 1.09 3dbyP1 ILE 112 HG23 -0.06 -0.01 -0.14 -0.04 0.93 0.68 3dbyP1 ILE 112 HD13 -0.04 -0.01 -0.16 -0.04 0.88 0.63 3dbyP1 ALA 113 H -0.03 0.54 -0.26 -0.55 8.40 8.10 3dbyP1 ALA 113 HA 0.04 0.03 0.45 -0.75 4.34 4.11 3dbyP1 ALA 113 HB3 0.13 0.03 0.10 -0.04 1.41 1.63 3dbyP1 VAL 114 H 0.12 0.51 -0.09 -0.55 8.24 8.22 3dbyP1 VAL 114 HA 0.31 0.03 0.53 -0.75 4.13 4.25 3dbyP1 VAL 114 HB 0.14 0.18 0.22 -0.04 2.12 2.62 3dbyP1 VAL 114 HG13 0.21 -0.03 -0.13 -0.04 0.97 0.98 3dbyP1 VAL 114 HG23 0.39 0.02 0.07 -0.04 0.95 1.39 3dbyP1 LEU 115 H -0.07 0.61 -0.18 -0.55 8.37 8.18 3dbyP1 LEU 115 HA 0.01 -0.06 0.29 -0.75 4.35 3.84 3dbyP1 LEU 115 HB2 -0.20 0.10 0.15 -0.04 1.64 1.65 3dbyP1 LEU 115 HB3 -0.12 -0.03 0.06 -0.04 1.64 1.51 3dbyP1 LEU 115 HG -0.74 0.23 -0.01 -0.04 1.64 1.08 3dbyP1 LEU 115 HD13 -0.78 -0.04 -0.21 -0.04 0.93 -0.14 3dbyP1 LEU 115 HD23 -0.07 0.00 -0.01 -0.04 0.89 0.77 3dbyP1 GLU 116 H 0.03 0.34 -0.64 -0.55 8.60 7.78 3dbyP1 GLU 116 HA -0.06 0.01 0.39 -0.75 4.29 3.88 3dbyP1 GLU 116 HB2 -0.08 -0.00 0.09 -0.04 2.09 2.05 3dbyP1 GLU 116 HB3 -0.12 0.24 0.14 -0.04 1.99 2.21 3dbyP1 GLU 116 HG2 -0.37 0.00 -0.26 -0.04 2.34 1.67 3dbyP1 GLU 116 HG3 -0.15 -0.05 0.04 -0.04 2.34 2.14 3dbyP1 PHE 117 H 0.23 0.39 -0.22 -0.55 8.34 8.18 3dbyP1 PHE 117 HA 0.08 0.06 0.62 -0.75 4.62 4.62 3dbyP1 PHE 117 HB2 0.07 0.12 0.19 -0.04 3.15 3.50 3dbyP1 PHE 117 HB3 0.09 0.11 -0.24 -0.04 3.06 2.97 3dbyP1 PHE 117 HD2 0.10 0.08 0.05 -0.04 7.28 7.47 3dbyP1 PHE 117 HE2 0.19 -0.03 -0.01 -0.04 7.38 7.49 3dbyP1 PHE 117 HZ 0.17 -0.04 -0.01 -0.04 7.32 7.40 3dbyP1 LEU 118 H 0.24 0.44 0.07 -0.55 8.37 8.58 3dbyP1 LEU 118 HA 0.42 0.04 0.38 -0.75 4.35 4.44 3dbyP1 LEU 118 HB2 0.13 0.05 0.09 -0.04 1.64 1.87 3dbyP1 LEU 118 HB3 0.21 -0.06 -0.00 -0.04 1.64 1.75 3dbyP1 LEU 118 HG 0.10 0.18 0.02 -0.04 1.64 1.90 3dbyP1 LEU 118 HD13 -0.12 -0.02 -0.04 -0.04 0.93 0.71 3dbyP1 LEU 118 HD23 -0.15 0.02 -0.02 -0.04 0.89 0.70 3dbyP1 LYS 119 H 0.11 0.54 -0.41 -0.55 8.42 8.10 3dbyP1 LYS 119 HA 0.11 0.03 0.42 -0.75 4.32 4.12 3dbyP1 LYS 119 HB2 0.02 0.17 0.04 -0.04 1.87 2.06 3dbyP1 LYS 119 HB3 0.02 -0.05 -0.13 -0.04 1.79 1.58 3dbyP1 LYS 119 HG2 0.02 -0.10 -0.06 -0.04 1.46 1.27 3dbyP1 LYS 119 HG3 0.03 0.00 -0.09 -0.04 1.46 1.36 3dbyP1 LYS 119 HD2 -0.03 -0.08 -0.08 -0.04 1.69 1.46 3dbyP1 LYS 119 HD3 -0.03 0.10 -0.09 -0.04 1.68 1.63 3dbyP1 LYS 119 HE2 -0.02 0.05 -0.03 -0.04 2.99 2.94 3dbyP1 LYS 119 HE3 -0.01 -0.06 -0.03 -0.04 2.99 2.85 3dbyP1 LYS 120 H 0.09 0.43 -0.31 -0.55 8.42 8.07 3dbyP1 LYS 120 HA 0.02 0.23 1.04 -0.75 4.32 4.86 3dbyP1 LYS 120 HB2 0.02 -0.05 0.23 -0.04 1.87 2.03 3dbyP1 LYS 120 HB3 0.01 -0.02 0.11 -0.04 1.79 1.84 3dbyP1 LYS 120 HG2 -0.01 0.11 0.08 -0.04 1.46 1.60 3dbyP1 LYS 120 HG3 0.04 0.02 0.13 -0.04 1.46 1.61 3dbyP1 LYS 120 HD2 -0.01 -0.06 0.05 -0.04 1.69 1.63 3dbyP1 LYS 120 HD3 -0.04 -0.03 0.02 -0.04 1.68 1.60 3dbyP1 LYS 120 HE2 -0.19 0.13 0.02 -0.04 2.99 2.91 3dbyP1 LYS 120 HE3 -0.04 -0.05 0.02 -0.04 2.99 2.89 3dbyP1 GLY 121 H 0.10 0.44 -0.36 -0.55 8.43 8.06 3dbyP1 GLY 121 HA2 -0.52 -0.04 0.27 -0.51 4.01 3.21 3dbyP1 GLY 121 HA3 -0.21 0.00 0.43 -0.51 4.01 3.72 3dbyP1 GLU 122 H 0.24 0.48 -0.31 -0.55 8.60 8.46 3dbyP1 GLU 122 HA 0.18 0.10 0.82 -0.75 4.29 4.63 3dbyP1 GLU 122 HB2 0.36 -0.00 -0.02 -0.04 2.09 2.38 3dbyP1 GLU 122 HB3 0.26 0.09 -0.08 -0.04 1.99 2.22 3dbyP1 GLU 122 HG2 0.12 -0.03 -0.06 -0.04 2.34 2.33 3dbyP1 GLU 122 HG3 0.11 0.12 -0.24 -0.04 2.34 2.29 3dbyP1 VAL 123 H 0.19 0.10 0.07 -0.55 8.24 8.04 3dbyP1 VAL 123 HA 0.08 0.04 0.49 -0.75 4.13 3.99 3dbyP1 VAL 123 HB 0.02 0.00 -0.04 -0.04 2.12 2.07 3dbyP1 VAL 123 HG13 -0.04 0.05 -0.22 -0.04 0.97 0.72 3dbyP1 VAL 123 HG23 0.11 0.00 -0.15 -0.04 0.95 0.88 3dbyP1 PRO 124 HA -0.62 0.10 0.53 -0.51 4.44 3.94 3dbyP1 PRO 124 HB2 -0.12 0.01 0.05 -0.04 2.28 2.19 3dbyP1 PRO 124 HB3 -0.07 0.03 0.14 -0.04 2.02 2.07 3dbyP1 PRO 124 HG2 0.05 -0.03 0.05 -0.04 2.03 2.06 3dbyP1 PRO 124 HG3 0.09 0.07 0.11 -0.04 2.03 2.26 3dbyP1 PRO 124 HD2 -0.04 -0.01 0.14 -0.04 3.68 3.73 3dbyP1 PRO 124 HD3 0.00 0.20 0.21 -0.04 3.65 4.02 3dbyP1 PRO 125 HA -0.24 0.05 0.41 -0.51 4.44 4.16 3dbyP1 PRO 125 HB2 -0.21 0.08 -0.13 -0.04 2.28 1.98 3dbyP1 PRO 125 HB3 -0.20 0.03 0.06 -0.04 2.02 1.87 3dbyP1 PRO 125 HG2 -0.61 -0.03 -0.07 -0.04 2.03 1.28 3dbyP1 PRO 125 HG3 -0.32 0.03 0.02 -0.04 2.03 1.71 3dbyP1 PRO 125 HD2 -1.76 0.04 0.19 -0.04 3.68 2.10 3dbyP1 PRO 125 HD3 -1.20 0.21 0.19 -0.04 3.65 2.82 3dbyP1 VAL 126 H -0.15 0.13 0.10 -0.55 8.24 7.77 3dbyP1 VAL 126 HA -0.12 0.08 0.79 -0.75 4.13 4.12 3dbyP1 VAL 126 HB -0.06 -0.02 0.15 -0.04 2.12 2.15 3dbyP1 VAL 126 HG13 0.03 0.04 -0.19 -0.04 0.97 0.81 3dbyP1 VAL 126 HG23 -0.12 -0.00 -0.02 -0.04 0.95 0.77 3dbyP1 PHE 127 H 0.02 0.10 0.03 -0.55 8.34 7.94 3dbyP1 PHE 127 HA -0.01 0.07 0.31 -0.75 4.62 4.23 3dbyP1 PHE 127 HB2 -0.62 -0.02 0.03 -0.04 3.15 2.50 3dbyP1 PHE 127 HB3 -0.26 -0.08 0.13 -0.04 3.06 2.81 3dbyP1 PHE 127 HD2 -0.28 -0.03 -0.05 -0.04 7.28 6.88 3dbyP1 PHE 127 HE2 -0.00 -0.00 -0.05 -0.04 7.38 7.29 3dbyP1 PHE 127 HZ 0.13 0.03 -0.08 -0.04 7.32 7.35 3dbyP1 HIS 128 H 0.29 0.08 0.15 -0.55 8.41 8.38 3dbyP1 HIS 128 HA 0.17 0.20 0.57 -0.75 4.63 4.81 3dbyP1 HIS 128 HB2 0.08 0.11 0.17 -0.04 3.26 3.58 3dbyP1 HIS 128 HB3 0.04 -0.08 0.12 -0.04 3.20 3.24 3dbyP1 HIS 128 HD2 -0.05 0.04 0.07 -0.04 6.97 6.98 3dbyP1 HIS 128 HE1 -0.08 -0.00 0.05 -0.04 7.75 7.68 3dbyP1 GLU 129 H -0.35 0.24 0.15 -0.55 8.60 8.09 3dbyP1 GLU 129 HA 0.33 0.15 0.14 -0.75 4.29 4.15 3dbyP1 GLU 129 HB2 -0.02 -0.02 0.02 -0.04 2.09 2.03 3dbyP1 GLU 129 HB3 0.01 0.12 -0.00 -0.04 1.99 2.08 3dbyP1 GLU 129 HG2 -0.27 -0.09 0.13 -0.04 2.34 2.07 3dbyP1 GLU 129 HG3 0.15 -0.02 -0.10 -0.04 2.34 2.33 3dbyP1 LEU 130 H 0.65 0.12 -0.17 -0.55 8.37 8.43 3dbyP1 LEU 130 HA 0.40 0.05 0.56 -0.75 4.35 4.61 3dbyP1 LEU 130 HB2 0.11 0.02 0.01 -0.04 1.64 1.75 3dbyP1 LEU 130 HB3 0.09 0.06 -0.02 -0.04 1.64 1.73 3dbyP1 LEU 130 HG 0.32 -0.05 -0.02 -0.04 1.64 1.85 3dbyP1 LEU 130 HD13 0.02 0.02 -0.16 -0.04 0.93 0.76 3dbyP1 LEU 130 HD23 0.24 0.02 0.01 -0.04 0.89 1.11 3dbyP1 HIS 131 H 0.22 0.39 -0.41 -0.55 8.41 8.06 3dbyP1 HIS 131 HA -0.05 0.07 0.40 -0.75 4.63 4.29 3dbyP1 HIS 131 HB2 -0.17 -0.03 0.07 -0.04 3.26 3.09 3dbyP1 HIS 131 HB3 -0.30 0.18 0.08 -0.04 3.20 3.12 3dbyP1 HIS 131 HD2 -0.53 -0.01 -0.22 -0.04 6.97 6.17 3dbyP1 HIS 131 HE1 -0.22 0.03 -0.04 -0.04 7.75 7.47 3dbyP1 TYR 132 H 0.05 0.29 -0.19 -0.55 8.29 7.89 3dbyP1 TYR 132 HA 0.33 0.03 0.37 -0.75 4.56 4.54 3dbyP1 TYR 132 HB2 0.14 0.15 0.07 -0.04 3.06 3.38 3dbyP1 TYR 132 HB3 0.46 -0.02 -0.02 -0.04 2.98 3.36 3dbyP1 TYR 132 HD2 0.40 -0.02 -0.08 -0.04 7.15 7.41 3dbyP1 TYR 132 HE2 0.30 0.15 -0.07 -0.04 6.85 7.19 3dbyP1 HIS 133 H 0.21 0.50 -0.12 -0.55 8.41 8.45 3dbyP1 HIS 133 HA 0.39 0.01 0.42 -0.75 4.63 4.70 3dbyP1 HIS 133 HB2 0.27 0.07 0.11 -0.04 3.26 3.67 3dbyP1 HIS 133 HB3 0.36 -0.03 -0.07 -0.04 3.20 3.42 3dbyP1 HIS 133 HD2 0.33 -0.07 -0.19 -0.04 6.97 7.00 3dbyP1 HIS 133 HE1 -0.23 0.02 -0.02 -0.04 7.75 7.48 3dbyP1 LEU 134 H 0.16 0.58 -0.26 -0.55 8.37 8.30 3dbyP1 LEU 134 HA 0.30 -0.01 0.36 -0.75 4.35 4.25 3dbyP1 LEU 134 HB2 -0.05 0.17 0.15 -0.04 1.64 1.86 3dbyP1 LEU 134 HB3 0.04 -0.05 0.03 -0.04 1.64 1.62 3dbyP1 LEU 134 HG 0.07 0.08 0.03 -0.04 1.64 1.78 3dbyP1 LEU 134 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.81 3dbyP1 LEU 134 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.67 3dbyP1 VAL 135 H -0.11 0.33 -0.33 -0.55 8.24 7.58 3dbyP1 VAL 135 HA -0.31 0.10 0.56 -0.75 4.13 3.73 3dbyP1 VAL 135 HB -0.43 0.04 0.15 -0.04 2.12 1.85 3dbyP1 VAL 135 HG13 -0.96 -0.02 -0.14 -0.04 0.97 -0.19 3dbyP1 VAL 135 HG23 -0.48 0.06 -0.01 -0.04 0.95 0.48 3dbyP1 TRP 136 H -0.09 0.67 0.06 -0.55 7.97 8.06 3dbyP1 TRP 136 HA -0.30 0.09 0.32 -0.75 4.62 3.98 3dbyP1 TRP 136 HB2 -1.79 0.15 0.06 -0.04 3.23 1.61 3dbyP1 TRP 136 HB3 -1.05 -0.06 0.06 -0.04 3.23 2.15 3dbyP1 TRP 136 HD1 0.05 0.07 0.11 -0.04 7.22 7.41 3dbyP1 TRP 136 HE1 0.51 0.01 -0.04 -0.04 10.20 10.64 3dbyP1 TRP 136 HE3 -0.11 -0.08 -0.05 -0.04 7.59 7.31 3dbyP1 TRP 136 HZ2 0.57 0.01 -0.04 -0.04 7.44 7.94 3dbyP1 TRP 136 HZ3 0.08 -0.02 -0.06 -0.04 7.13 7.08 3dbyP1 TRP 136 HH2 0.14 -0.00 -0.03 -0.04 7.19 7.26 3dbyP1 LEU 137 H 0.04 0.53 -0.15 -0.55 8.37 8.25 3dbyP1 LEU 137 HA 0.15 0.05 0.59 -0.75 4.35 4.39 3dbyP1 LEU 137 HB2 0.39 0.28 0.15 -0.04 1.64 2.42 3dbyP1 LEU 137 HB3 0.40 0.00 -0.00 -0.04 1.64 2.00 3dbyP1 LEU 137 HG 0.50 -0.02 0.05 -0.04 1.64 2.13 3dbyP1 LEU 137 HD13 0.41 -0.02 -0.21 -0.04 0.93 1.06 3dbyP1 LEU 137 HD23 0.52 -0.00 0.05 -0.04 0.89 1.41 3dbyP1 THR 138 H -0.20 0.30 -0.12 -0.55 8.28 7.71 3dbyP1 THR 138 HA -0.19 0.05 0.40 -0.75 4.39 3.89 3dbyP1 THR 138 HB -0.27 -0.03 -0.02 -0.04 4.32 3.96 3dbyP1 THR 138 HG23 -0.81 0.01 0.03 -0.04 1.22 0.41 3dbyP1 ASP 139 H -0.36 0.21 -0.43 -0.55 8.40 7.27 3dbyP1 ASP 139 HA -0.77 0.03 0.32 -0.75 4.63 3.45 3dbyP1 ASP 139 HB2 -0.45 0.13 0.09 -0.04 2.71 2.43 3dbyP1 ASP 139 HB3 -0.08 0.10 0.10 -0.04 2.70 2.77 3dbyP1 ALA 140 H -0.19 0.54 -0.20 -0.55 8.40 8.00 3dbyP1 ALA 140 HA -0.07 0.01 0.43 -0.75 4.34 3.95 3dbyP1 ALA 140 HB3 -0.84 0.03 0.12 -0.04 1.41 0.68 3dbyP1 ALA 141 H -0.07 0.58 -0.09 -0.55 8.40 8.27 3dbyP1 ALA 141 HA 0.20 -0.03 0.51 -0.75 4.34 4.27 3dbyP1 ALA 141 HB3 0.11 0.03 0.09 -0.04 1.41 1.60 3dbyP1 GLY 142 H 0.01 0.71 -0.21 -0.55 8.43 8.40 3dbyP1 GLY 142 HA2 0.22 -0.04 0.38 -0.51 4.01 4.06 3dbyP1 GLY 142 HA3 0.33 0.08 0.27 -0.51 4.01 4.18 3dbyP1 HIS 143 H 0.13 0.45 -0.28 -0.55 8.41 8.17 3dbyP1 HIS 143 HA 0.33 0.02 0.49 -0.75 4.63 4.72 3dbyP1 HIS 143 HB2 0.35 0.21 0.24 -0.04 3.26 4.02 3dbyP1 HIS 143 HB3 0.39 -0.08 -0.05 -0.04 3.20 3.42 3dbyP1 HIS 143 HD2 0.36 -0.04 -0.07 -0.04 6.97 7.18 3dbyP1 HIS 143 HE1 0.19 -0.01 -0.04 -0.04 7.75 7.84 3dbyP1 ALA 144 H 0.31 0.66 0.03 -0.55 8.40 8.85 3dbyP1 ALA 144 HA 0.48 -0.01 0.47 -0.75 4.34 4.52 3dbyP1 ALA 144 HB3 0.10 0.07 0.14 -0.04 1.41 1.68 3dbyP1 GLY 145 H 0.19 0.72 -0.14 -0.55 8.43 8.65 3dbyP1 GLY 145 HA2 0.10 -0.01 0.33 -0.51 4.01 3.92 3dbyP1 GLY 145 HA3 0.11 0.07 0.28 -0.51 4.01 3.95 3dbyP1 SER 146 H 0.16 0.51 -0.27 -0.55 8.46 8.32 3dbyP1 SER 146 HA -0.03 0.05 0.60 -0.75 4.49 4.36 3dbyP1 SER 146 HB2 -0.37 -0.04 0.10 -0.04 3.95 3.60 3dbyP1 SER 146 HB3 -0.16 0.02 0.12 -0.04 3.93 3.87 3dbyP1 ILE 147 H 0.16 0.53 -0.17 -0.55 8.25 8.21 3dbyP1 ILE 147 HA 0.06 -0.02 0.53 -0.75 4.18 4.00 3dbyP1 ILE 147 HB 0.29 0.21 0.19 -0.04 1.89 2.54 3dbyP1 ILE 147 HG12 0.06 -0.09 0.00 -0.04 1.49 1.42 3dbyP1 ILE 147 HG13 0.16 0.17 0.06 -0.04 1.21 1.56 3dbyP1 ILE 147 HG23 0.23 -0.03 -0.13 -0.04 0.93 0.96 3dbyP1 ILE 147 HD13 0.23 -0.03 -0.05 -0.04 0.88 0.99 3dbyP1 SER 148 H 0.13 0.53 -0.10 -0.55 8.46 8.48 3dbyP1 SER 148 HA 0.10 -0.03 0.39 -0.75 4.49 4.19 3dbyP1 SER 148 HB2 0.07 0.10 0.14 -0.04 3.95 4.22 3dbyP1 SER 148 HB3 0.06 -0.03 0.02 -0.04 3.93 3.93 3dbyP1 GLY 149 H 0.04 0.54 -0.13 -0.55 8.43 8.34 3dbyP1 GLY 149 HA2 0.02 0.02 0.38 -0.51 4.01 3.92 3dbyP1 GLY 149 HA3 0.01 -0.02 0.29 -0.51 4.01 3.78 3dbyP1 GLY 150 H 0.01 0.33 -0.43 -0.55 8.43 7.81 3dbyP1 GLY 150 HA2 -0.02 0.06 0.49 -0.51 4.01 4.04 3dbyP1 GLY 150 HA3 -0.02 -0.04 0.29 -0.51 4.01 3.73 3dbyP1 LEU 151 H 0.03 0.39 -0.35 -0.55 8.37 7.89 3dbyP1 LEU 151 HA 0.01 -0.03 0.65 -0.75 4.35 4.23 3dbyP1 LEU 151 HB2 0.05 0.15 0.13 -0.04 1.64 1.93 3dbyP1 LEU 151 HB3 0.04 -0.04 0.10 -0.04 1.64 1.70 3dbyP1 LEU 151 HG 0.06 0.19 0.01 -0.04 1.64 1.85 3dbyP1 LEU 151 HD13 0.13 -0.05 -0.19 -0.04 0.93 0.78 3dbyP1 LEU 151 HD23 0.03 -0.04 -0.02 -0.04 0.89 0.82 3dbyP1 ASP 152 H 0.01 0.51 0.24 -0.55 8.40 8.61 3dbyP1 ASP 152 HA 0.00 0.07 0.46 -0.75 4.63 4.40 3dbyP1 ASP 152 HB2 0.00 0.05 -0.07 -0.04 2.71 2.65 3dbyP1 ASP 152 HB3 0.01 -0.12 0.06 -0.04 2.70 2.61 3dbyP1 LEU 153 H 0.00 0.14 0.16 -0.55 8.37 8.13 3dbyP1 LEU 153 HA 0.01 0.17 0.39 -0.75 4.35 4.16 3dbyP1 LEU 153 HB2 0.00 0.04 0.15 -0.04 1.64 1.79 3dbyP1 LEU 153 HB3 0.00 -0.03 0.04 -0.04 1.64 1.61 3dbyP1 LEU 153 HG 0.01 0.02 0.13 -0.04 1.64 1.76 3dbyP1 LEU 153 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 3dbyP1 LEU 153 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.72 3dbyP1 VAL 154 H 0.01 0.03 -0.36 -0.55 8.24 7.37 3dbyP1 VAL 154 HA 0.01 0.19 0.51 -0.75 4.13 4.09 3dbyP1 VAL 154 HB 0.01 0.01 0.13 -0.04 2.12 2.23 3dbyP1 VAL 154 HG13 0.01 0.01 -0.01 -0.04 0.97 0.93 3dbyP1 VAL 154 HG23 0.01 -0.01 -0.09 -0.04 0.95 0.82 3dbyP1 GLU 155 H 0.02 0.54 -0.46 -0.55 8.60 8.16 3dbyP1 GLU 155 HA 0.03 0.06 0.58 -0.75 4.29 4.20 3dbyP1 GLU 155 HB2 0.03 0.25 0.17 -0.04 2.09 2.49 3dbyP1 GLU 155 HB3 0.05 -0.14 0.18 -0.04 1.99 2.04 3dbyP1 GLU 155 HG2 0.02 -0.08 0.03 -0.04 2.34 2.27 3dbyP1 GLU 155 HG3 0.02 0.18 0.20 -0.04 2.34 2.71 3dbyP1 LYS 156 H 0.02 0.50 -0.09 -0.55 8.42 8.30 3dbyP1 LYS 156 HA 0.03 0.13 0.27 -0.75 4.32 4.00 3dbyP1 LYS 156 HB2 0.02 0.05 0.14 -0.04 1.87 2.04 3dbyP1 LYS 156 HB3 0.02 -0.01 -0.07 -0.04 1.79 1.69 3dbyP1 LYS 156 HG2 0.01 -0.00 0.02 -0.04 1.46 1.45 3dbyP1 LYS 156 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 3dbyP1 LYS 156 HD2 0.02 -0.11 -0.16 -0.04 1.69 1.39 3dbyP1 LYS 156 HD3 0.01 -0.03 0.04 -0.04 1.68 1.66 3dbyP1 LYS 156 HE2 0.01 -0.12 -0.01 -0.04 2.99 2.84 3dbyP1 LYS 156 HE3 0.01 0.98 0.22 -0.04 2.99 4.16 3dbyP1 ARG 157 H 0.04 0.14 -0.01 -0.55 8.46 8.07 3dbyP1 ARG 157 HA 0.03 0.11 0.51 -0.75 4.34 4.24 3dbyP1 ARG 157 HB2 0.05 0.00 0.06 -0.04 1.90 1.97 3dbyP1 ARG 157 HB3 0.05 0.04 0.05 -0.04 1.80 1.89 3dbyP1 ARG 157 HG2 0.03 -0.07 0.10 -0.04 1.67 1.69 3dbyP1 ARG 157 HG3 0.03 0.06 0.05 -0.04 1.67 1.77 3dbyP1 ARG 157 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.16 3dbyP1 ARG 157 HD3 0.02 0.04 0.00 -0.04 3.22 3.24 3dbyP1 LEU 158 H 0.08 0.10 -0.18 -0.55 8.37 7.83 3dbyP1 LEU 158 HA 0.23 0.07 0.56 -0.75 4.35 4.45 3dbyP1 LEU 158 HB2 0.11 0.09 0.06 -0.04 1.64 1.85 3dbyP1 LEU 158 HB3 0.21 0.02 -0.03 -0.04 1.64 1.80 3dbyP1 LEU 158 HG 0.10 -0.05 0.01 -0.04 1.64 1.66 3dbyP1 LEU 158 HD13 0.04 0.01 -0.01 -0.04 0.93 0.93 3dbyP1 LEU 158 HD23 0.18 0.00 -0.02 -0.04 0.89 1.01 3dbyP1 LYS 159 H 0.08 0.47 -0.20 -0.55 8.42 8.22 3dbyP1 LYS 159 HA 0.10 0.03 0.52 -0.75 4.32 4.22 3dbyP1 LYS 159 HB2 0.05 0.30 0.16 -0.04 1.87 2.35 3dbyP1 LYS 159 HB3 0.04 0.02 0.06 -0.04 1.79 1.87 3dbyP1 LYS 159 HG2 0.03 -0.03 -0.03 -0.04 1.46 1.39 3dbyP1 LYS 159 HG3 0.05 -0.13 0.08 -0.04 1.46 1.42 3dbyP1 LYS 159 HD2 0.04 0.52 0.16 -0.04 1.69 2.38 3dbyP1 LYS 159 HD3 0.05 -0.06 0.04 -0.04 1.68 1.67 3dbyP1 LYS 159 HE2 0.02 -0.10 -0.05 -0.04 2.99 2.83 3dbyP1 LYS 159 HE3 0.02 0.16 -0.16 -0.04 2.99 2.97 3dbyP1 GLU 160 H 0.03 0.70 0.03 -0.55 8.60 8.82 3dbyP1 GLU 160 HA -0.02 0.02 0.46 -0.75 4.29 3.99 3dbyP1 GLU 160 HB2 0.00 0.12 0.18 -0.04 2.09 2.35 3dbyP1 GLU 160 HB3 -0.03 -0.05 0.00 -0.04 1.99 1.87 3dbyP1 GLU 160 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.30 3dbyP1 GLU 160 HG3 0.01 0.24 0.11 -0.04 2.34 2.65 3dbyP1 LYS 161 H 0.02 0.37 -0.40 -0.55 8.42 7.86 3dbyP1 LYS 161 HA -0.18 0.05 0.56 -0.75 4.32 3.99 3dbyP1 LYS 161 HB2 -0.01 0.03 0.10 -0.04 1.87 1.95 3dbyP1 LYS 161 HB3 0.06 0.12 0.19 -0.04 1.79 2.11 3dbyP1 LYS 161 HG2 -0.14 -0.02 -0.01 -0.04 1.46 1.26 3dbyP1 LYS 161 HG3 -0.60 -0.03 -0.23 -0.04 1.46 0.55 3dbyP1 LYS 161 HD2 -0.44 -0.06 0.04 -0.04 1.69 1.19 3dbyP1 LYS 161 HD3 -0.12 0.02 0.02 -0.04 1.68 1.56 3dbyP1 LYS 161 HE2 0.11 0.01 -0.01 -0.04 2.99 3.06 3dbyP1 LYS 161 HE3 0.16 -0.02 -0.02 -0.04 2.99 3.07 3dbyP1 SER 162 H 0.09 0.68 0.07 -0.55 8.46 8.75 3dbyP1 SER 162 HA 0.13 -0.02 0.49 -0.75 4.49 4.33 3dbyP1 SER 162 HB2 0.25 0.12 0.07 -0.04 3.95 4.35 3dbyP1 SER 162 HB3 0.49 -0.05 0.12 -0.04 3.93 4.45 3dbyP1 GLU 163 H 0.00 0.61 -0.36 -0.55 8.60 8.31 3dbyP1 GLU 163 HA 0.01 -0.01 0.49 -0.75 4.29 4.02 3dbyP1 GLU 163 HB2 -0.02 0.26 0.13 -0.04 2.09 2.42 3dbyP1 GLU 163 HB3 -0.05 -0.03 -0.04 -0.04 1.99 1.83 3dbyP1 GLU 163 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.26 3dbyP1 GLU 163 HG3 0.02 -0.05 0.00 -0.04 2.34 2.27 3dbyP1 GLU 164 H -0.18 0.46 -0.19 -0.55 8.60 8.14 3dbyP1 GLU 164 HA -0.37 0.02 0.56 -0.75 4.29 3.75 3dbyP1 GLU 164 HB2 -0.27 0.18 0.21 -0.04 2.09 2.17 3dbyP1 GLU 164 HB3 -0.52 0.03 0.13 -0.04 1.99 1.60 3dbyP1 GLU 164 HG2 -0.79 -0.07 0.03 -0.04 2.34 1.47 3dbyP1 GLU 164 HG3 -0.30 -0.01 0.06 -0.04 2.34 2.05 3dbyP1 PHE 165 H -0.26 0.48 -0.10 -0.55 8.34 7.91 3dbyP1 PHE 165 HA -0.39 0.00 0.45 -0.75 4.62 3.93 3dbyP1 PHE 165 HB2 -0.18 0.12 0.18 -0.04 3.15 3.24 3dbyP1 PHE 165 HB3 -0.37 -0.05 -0.04 -0.04 3.06 2.56 3dbyP1 PHE 165 HD2 -0.40 0.01 -0.04 -0.04 7.28 6.80 3dbyP1 PHE 165 HE2 -0.25 -0.00 -0.07 -0.04 7.38 7.02 3dbyP1 PHE 165 HZ 0.12 0.04 -0.20 -0.04 7.32 7.24 3dbyP1 THR 166 H 0.06 0.66 -0.04 -0.55 8.28 8.41 3dbyP1 THR 166 HA 0.16 -0.05 0.51 -0.75 4.39 4.25 3dbyP1 THR 166 HB 0.00 0.16 0.19 -0.04 4.32 4.63 3dbyP1 THR 166 HG23 0.05 -0.02 -0.14 -0.04 1.22 1.08 3dbyP1 LYS 167 H -0.12 0.65 -0.12 -0.55 8.42 8.28 3dbyP1 LYS 167 HA -0.03 -0.03 0.48 -0.75 4.32 3.98 3dbyP1 LYS 167 HB2 -0.10 0.00 0.13 -0.04 1.87 1.86 3dbyP1 LYS 167 HB3 -0.27 0.16 0.19 -0.04 1.79 1.83 3dbyP1 LYS 167 HG2 -0.11 0.01 -0.27 -0.04 1.46 1.05 3dbyP1 LYS 167 HG3 -0.06 -0.09 0.02 -0.04 1.46 1.28 3dbyP1 LYS 167 HD2 -0.05 -0.03 -0.01 -0.04 1.69 1.57 3dbyP1 LYS 167 HD3 -0.10 0.04 0.01 -0.04 1.68 1.58 3dbyP1 LYS 167 HE2 -0.04 -0.03 -0.04 -0.04 2.99 2.85 3dbyP1 LYS 167 HE3 -0.06 -0.01 -0.02 -0.04 2.99 2.87 3dbyP1 HIS 168 H -0.36 0.60 -0.13 -0.55 8.41 7.98 3dbyP1 HIS 168 HA -0.40 -0.00 0.51 -0.75 4.63 3.98 3dbyP1 HIS 168 HB2 -0.53 0.11 0.20 -0.04 3.26 3.00 3dbyP1 HIS 168 HB3 -0.63 -0.08 0.03 -0.04 3.20 2.49 3dbyP1 HIS 168 HD2 -0.26 -0.04 -0.05 -0.04 6.97 6.57 3dbyP1 HIS 168 HE1 -0.25 -0.03 -0.03 -0.04 7.75 7.40 3dbyP1 PHE 169 H -0.10 0.69 -0.04 -0.55 8.34 8.33 3dbyP1 PHE 169 HA 0.28 0.00 0.49 -0.75 4.62 4.63 3dbyP1 PHE 169 HB2 0.04 0.07 0.15 -0.04 3.15 3.37 3dbyP1 PHE 169 HB3 0.13 0.06 0.10 -0.04 3.06 3.32 3dbyP1 PHE 169 HD2 0.11 -0.01 -0.17 -0.04 7.28 7.17 3dbyP1 PHE 169 HE2 -0.55 -0.01 -0.09 -0.04 7.38 6.69 3dbyP1 PHE 169 HZ 0.09 0.01 -0.19 -0.04 7.32 7.18 3dbyP1 GLU 170 H 0.13 0.65 -0.01 -0.55 8.60 8.83 3dbyP1 GLU 170 HA 0.20 0.00 0.61 -0.75 4.29 4.35 3dbyP1 GLU 170 HB2 0.06 0.11 0.16 -0.04 2.09 2.38 3dbyP1 GLU 170 HB3 0.09 -0.04 -0.01 -0.04 1.99 1.99 3dbyP1 GLU 170 HG2 0.07 -0.05 0.03 -0.04 2.34 2.35 3dbyP1 GLU 170 HG3 0.10 0.03 0.07 -0.04 2.34 2.51 3dbyP1 GLN 171 H 0.01 0.70 -0.05 -0.55 8.47 8.58 3dbyP1 GLN 171 HA 0.05 0.01 0.57 -0.75 4.36 4.23 3dbyP1 GLN 171 HB2 -0.21 0.12 0.15 -0.04 2.15 2.17 3dbyP1 GLN 171 HB3 -0.05 -0.07 0.04 -0.04 2.02 1.91 3dbyP1 GLN 171 HG2 -0.01 -0.07 0.05 -0.04 2.40 2.32 3dbyP1 GLN 171 HG3 -0.03 0.41 0.15 -0.04 2.39 2.88 3dbyP1 GLN 171 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 3dbyP1 GLN 171 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 3dbyP1 PHE 172 H 0.02 0.63 -0.08 -0.55 8.34 8.36 3dbyP1 PHE 172 HA 0.31 0.01 0.43 -0.75 4.62 4.61 3dbyP1 PHE 172 HB2 0.31 0.11 0.19 -0.04 3.15 3.72 3dbyP1 PHE 172 HB3 0.31 -0.07 0.01 -0.04 3.06 3.27 3dbyP1 PHE 172 HD2 0.28 -0.04 -0.03 -0.04 7.28 7.45 3dbyP1 PHE 172 HE2 -0.03 -0.04 -0.04 -0.04 7.38 7.23 3dbyP1 PHE 172 HZ -0.10 0.01 -0.11 -0.04 7.32 7.08 3dbyP1 TYR 173 H 0.42 0.55 -0.25 -0.55 8.29 8.45 3dbyP1 TYR 173 HA 0.21 -0.01 0.32 -0.75 4.56 4.33 3dbyP1 TYR 173 HB2 0.16 0.00 0.03 -0.04 3.06 3.22 3dbyP1 TYR 173 HB3 0.11 0.18 0.17 -0.04 2.98 3.40 3dbyP1 TYR 173 HD2 0.07 0.03 -0.05 -0.04 7.15 7.16 3dbyP1 TYR 173 HE2 0.01 0.07 0.03 -0.04 6.85 6.92 3dbyP1 LEU 174 H 0.16 0.52 -0.16 -0.55 8.37 8.34 3dbyP1 LEU 174 HA -0.14 -0.00 0.40 -0.75 4.35 3.85 3dbyP1 LEU 174 HB2 0.03 0.13 0.14 -0.04 1.64 1.91 3dbyP1 LEU 174 HB3 -0.01 -0.05 0.04 -0.04 1.64 1.58 3dbyP1 LEU 174 HG 0.15 0.18 0.12 -0.04 1.64 2.05 3dbyP1 LEU 174 HD13 0.05 -0.02 -0.00 -0.04 0.93 0.91 3dbyP1 LEU 174 HD23 0.07 -0.02 0.02 -0.04 0.89 0.92 3dbyP1 LYS 175 H 0.01 0.44 -0.38 -0.55 8.42 7.93 3dbyP1 LYS 175 HA -0.17 0.01 0.51 -0.75 4.32 3.92 3dbyP1 LYS 175 HB2 -0.02 0.04 0.11 -0.04 1.87 1.95 3dbyP1 LYS 175 HB3 -0.11 0.16 0.19 -0.04 1.79 1.98 3dbyP1 LYS 175 HG2 -1.09 -0.03 -0.17 -0.04 1.46 0.14 3dbyP1 LYS 175 HG3 -0.29 -0.06 0.04 -0.04 1.46 1.10 3dbyP1 LYS 175 HD2 0.05 0.01 -0.00 -0.04 1.69 1.71 3dbyP1 LYS 175 HD3 0.23 0.01 0.00 -0.04 1.68 1.88 3dbyP1 LYS 175 HE2 0.02 -0.01 0.01 -0.04 2.99 2.96 3dbyP1 LYS 175 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.88 3dbyP1 ALA 176 H -0.18 0.64 -0.05 -0.55 8.40 8.27 3dbyP1 ALA 176 HA -0.37 -0.03 0.45 -0.75 4.34 3.64 3dbyP1 ALA 176 HB3 0.09 0.02 0.03 -0.04 1.41 1.52 3dbyP1 VAL 177 H -0.37 0.57 -0.13 -0.55 8.24 7.75 3dbyP1 VAL 177 HA -0.22 0.03 0.51 -0.75 4.13 3.69 3dbyP1 VAL 177 HB -0.29 0.12 0.18 -0.04 2.12 2.09 3dbyP1 VAL 177 HG13 -0.12 -0.01 -0.10 -0.04 0.97 0.70 3dbyP1 VAL 177 HG23 -0.57 0.02 0.02 -0.04 0.95 0.37 3dbyP1 GLU 178 H -0.23 0.44 -0.14 -0.55 8.60 8.13 3dbyP1 GLU 178 HA -0.18 0.03 0.49 -0.75 4.29 3.87 3dbyP1 GLU 178 HB2 -0.28 0.10 0.15 -0.04 2.09 2.02 3dbyP1 GLU 178 HB3 -0.18 -0.05 0.03 -0.04 1.99 1.75 3dbyP1 GLU 178 HG2 -0.13 0.17 0.17 -0.04 2.34 2.52 3dbyP1 GLU 178 HG3 -0.07 -0.02 0.06 -0.04 2.34 2.27 3dbyP1 MET 179 H -0.45 0.71 -0.01 -0.55 8.47 8.17 3dbyP1 MET 179 HA -1.10 -0.02 0.52 -0.75 4.52 3.16 3dbyP1 MET 179 HB2 -0.29 0.06 0.10 -0.04 2.15 1.98 3dbyP1 MET 179 HB3 -0.06 -0.08 0.00 -0.04 2.03 1.86 3dbyP1 MET 179 HG2 -0.27 -0.07 -0.00 -0.04 2.63 2.25 3dbyP1 MET 179 HG3 -0.44 0.28 0.06 -0.04 2.56 2.42 3dbyP1 MET 179 HE3 0.14 0.02 -0.14 -0.04 2.10 2.07 3dbyP1 THR 180 H -0.20 0.52 -0.38 -0.55 8.28 7.67 3dbyP1 THR 180 HA -0.09 -0.01 0.58 -0.75 4.39 4.11 3dbyP1 THR 180 HB -0.11 0.20 0.19 -0.04 4.32 4.56 3dbyP1 THR 180 HG23 -0.08 -0.02 -0.10 -0.04 1.22 0.98 3dbyP1 GLY 181 H -0.13 0.43 -0.04 -0.55 8.43 8.15 3dbyP1 GLY 181 HA2 -0.01 -0.01 0.49 -0.51 4.01 3.97 3dbyP1 GLY 181 HA3 -0.01 0.06 0.33 -0.51 4.01 3.88 3dbyP1 TYR 182 H -0.08 0.39 -0.19 -0.55 8.29 7.86 3dbyP1 TYR 182 HA -0.05 -0.01 0.25 -0.75 4.56 4.00 3dbyP1 TYR 182 HB2 0.06 0.16 0.06 -0.04 3.06 3.29 3dbyP1 TYR 182 HB3 -0.23 -0.08 0.03 -0.04 2.98 2.67 3dbyP1 TYR 182 HD2 -0.05 -0.05 -0.03 -0.04 7.15 6.99 3dbyP1 TYR 182 HE2 -0.00 -0.04 -0.05 -0.04 6.85 6.71 3dbyP1 LEU 183 H 0.08 0.40 -0.46 -0.55 8.37 7.84 3dbyP1 LEU 183 HA 0.15 0.17 0.43 -0.75 4.35 4.35 3dbyP1 LEU 183 HB2 -0.09 0.27 0.08 -0.04 1.64 1.85 3dbyP1 LEU 183 HB3 -0.30 -0.10 0.10 -0.04 1.64 1.30 3dbyP1 LEU 183 HG -0.06 0.16 0.19 -0.04 1.64 1.89 3dbyP1 LEU 183 HD13 -0.47 -0.05 0.04 -0.04 0.93 0.42 3dbyP1 LEU 183 HD23 -0.01 -0.03 0.08 -0.04 0.89 0.89 3dbyP1 ARG 184 H 0.06 0.56 -0.54 -0.55 8.46 7.98 3dbyP1 ARG 184 HA 0.06 0.05 0.52 -0.75 4.34 4.22 3dbyP1 ARG 184 HB2 0.03 0.11 0.08 -0.04 1.90 2.09 3dbyP1 ARG 184 HB3 0.03 -0.06 0.07 -0.04 1.80 1.79 3dbyP1 ARG 184 HG2 0.02 -0.05 0.05 -0.04 1.67 1.64 3dbyP1 ARG 184 HG3 0.01 0.07 0.05 -0.04 1.67 1.76 3dbyP1 ARG 184 HD2 0.01 -0.05 0.02 -0.04 3.22 3.17 3dbyP1 ARG 184 HD3 0.01 -0.05 0.03 -0.04 3.22 3.16 3dbyP1 THR 185 H 0.06 0.64 -0.13 -0.55 8.28 8.30 3dbyP1 THR 185 HA 0.01 0.05 0.54 -0.75 4.39 4.24 3dbyP1 THR 185 HB -0.02 -0.05 0.14 -0.04 4.32 4.34 3dbyP1 THR 185 HG23 -0.06 0.07 0.14 -0.04 1.22 1.32 3dbyP1 GLU 186 H 0.15 0.42 -0.62 -0.55 8.60 8.02 3dbyP1 GLU 186 HA 0.15 0.08 0.22 -0.75 4.29 3.98 3dbyP1 GLU 186 HB2 0.02 0.37 0.02 -0.04 2.09 2.45 3dbyP1 GLU 186 HB3 -0.04 -0.10 0.18 -0.04 1.99 1.99 3dbyP1 GLU 186 HG2 0.02 -0.05 0.02 -0.04 2.34 2.29 3dbyP1 GLU 186 HG3 0.06 0.12 -0.20 -0.04 2.34 2.28 3dbyP1 LEU 187 H 0.10 0.07 -0.51 -0.55 8.37 7.50 3dbyP1 LEU 187 HA 0.14 0.10 0.77 -0.75 4.35 4.60 3dbyP1 LEU 187 HB2 0.06 -0.01 0.08 -0.04 1.64 1.72 3dbyP1 LEU 187 HB3 0.27 -0.01 -0.12 -0.04 1.64 1.74 3dbyP1 LEU 187 HG 0.04 0.04 0.01 -0.04 1.64 1.69 3dbyP1 LEU 187 HD13 -0.00 -0.02 0.02 -0.04 0.93 0.89 3dbyP1 LEU 187 HD23 0.12 0.04 0.10 -0.04 0.89 1.11 3dbyP1 HIS 188 H 0.29 0.15 0.08 -0.55 8.41 8.39 3dbyP1 HIS 188 HA 0.12 0.19 0.75 -0.75 4.63 4.94 3dbyP1 HIS 188 HB2 0.16 0.02 0.04 -0.04 3.26 3.45 3dbyP1 HIS 188 HB3 0.00 -0.05 0.06 -0.04 3.20 3.17 3dbyP1 HIS 188 HD2 0.08 -0.04 0.01 -0.04 6.97 6.98 3dbyP1 HIS 188 HE1 0.02 0.17 0.04 -0.04 7.75 7.94 3dbyP1 HIS 189 H 0.34 0.20 0.09 -0.55 8.41 8.49 3dbyP1 HIS 189 HA -0.04 0.08 0.60 -0.75 4.63 4.52 3dbyP1 HIS 189 HB2 0.09 -0.01 0.09 -0.04 3.26 3.39 3dbyP1 HIS 189 HB3 0.01 0.02 0.07 -0.04 3.20 3.26 3dbyP1 HIS 189 HD2 0.16 -0.08 -0.15 -0.04 6.97 6.86 3dbyP1 HIS 189 HE1 -0.16 0.01 0.05 -0.04 7.75 7.61 3dbyP1 PHE 190 H -0.33 0.29 0.20 -0.55 8.34 7.95 3dbyP1 PHE 190 HA 0.10 0.20 0.43 -0.75 4.62 4.60 3dbyP1 PHE 190 HB2 0.08 -0.01 0.13 -0.04 3.15 3.31 3dbyP1 PHE 190 HB3 0.09 0.19 0.06 -0.04 3.06 3.35 3dbyP1 PHE 190 HD2 0.11 -0.06 -0.41 -0.04 7.28 6.88 3dbyP1 PHE 190 HE2 0.16 0.09 -0.17 -0.04 7.38 7.42 3dbyP1 PHE 190 HZ 0.19 0.07 -0.05 -0.04 7.32 7.49 3dbyP1 PRO 191 HA 0.08 0.10 0.44 -0.51 4.44 4.55 3dbyP1 PRO 191 HB2 0.13 -0.01 0.12 -0.04 2.28 2.49 3dbyP1 PRO 191 HB3 0.08 0.09 0.08 -0.04 2.02 2.24 3dbyP1 PRO 191 HG2 0.10 0.10 0.10 -0.04 2.03 2.29 3dbyP1 PRO 191 HG3 0.10 0.09 0.09 -0.04 2.03 2.27 3dbyP1 PRO 191 HD2 0.26 0.13 0.22 -0.04 3.68 4.25 3dbyP1 PRO 191 HD3 0.21 0.20 0.23 -0.04 3.65 4.25 3dbyP1 ALA 192 H 0.31 0.19 -0.03 -0.55 8.40 8.33 3dbyP1 ALA 192 HA 0.15 0.08 0.51 -0.75 4.34 4.32 3dbyP1 ALA 192 HB3 0.38 0.03 0.03 -0.04 1.41 1.80 3dbyP1 LEU 193 H -0.22 0.24 -0.47 -0.55 8.37 7.37 3dbyP1 LEU 193 HA -0.03 0.09 0.39 -0.75 4.35 4.04 3dbyP1 LEU 193 HB2 -1.03 0.03 0.01 -0.04 1.64 0.61 3dbyP1 LEU 193 HB3 -0.77 0.01 0.17 -0.04 1.64 1.00 3dbyP1 LEU 193 HG -0.07 0.03 -0.32 -0.04 1.64 1.24 3dbyP1 LEU 193 HD13 0.15 -0.02 -0.02 -0.04 0.93 1.00 3dbyP1 LEU 193 HD23 -0.17 -0.02 0.03 -0.04 0.89 0.69 3dbyP1 LYS 194 H -0.07 0.39 0.10 -0.55 8.42 8.29 3dbyP1 LYS 194 HA 0.01 0.07 0.49 -0.75 4.32 4.13 3dbyP1 LYS 194 HB2 0.02 0.03 0.14 -0.04 1.87 2.02 3dbyP1 LYS 194 HB3 0.01 0.06 0.03 -0.04 1.79 1.84 3dbyP1 LYS 194 HG2 -0.01 0.04 0.08 -0.04 1.46 1.53 3dbyP1 LYS 194 HG3 0.02 0.02 -0.02 -0.04 1.46 1.44 3dbyP1 LYS 194 HD2 0.00 0.16 0.08 -0.04 1.69 1.89 3dbyP1 LYS 194 HD3 0.01 -0.09 0.03 -0.04 1.68 1.59 3dbyP1 LYS 194 HE2 0.16 -0.15 0.07 -0.04 2.99 3.03 3dbyP1 LYS 194 HE3 0.02 0.03 0.03 -0.04 2.99 3.03 3dbyP1 LYS 195 H 0.05 0.61 -0.07 -0.55 8.42 8.46 3dbyP1 LYS 195 HA 0.02 0.05 0.52 -0.75 4.32 4.15 3dbyP1 LYS 195 HB2 0.05 0.01 0.09 -0.04 1.87 1.98 3dbyP1 LYS 195 HB3 0.09 0.06 0.13 -0.04 1.79 2.03 3dbyP1 LYS 195 HG2 0.07 0.00 -0.02 -0.04 1.46 1.46 3dbyP1 LYS 195 HG3 0.08 -0.01 -0.24 -0.04 1.46 1.25 3dbyP1 LYS 195 HD2 0.02 -0.08 0.07 -0.04 1.69 1.65 3dbyP1 LYS 195 HD3 0.03 0.02 0.04 -0.04 1.68 1.73 3dbyP1 LYS 195 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 3dbyP1 LYS 195 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.94 3dbyP1 PHE 196 H 0.18 0.43 -0.28 -0.55 8.34 8.12 3dbyP1 PHE 196 HA -0.08 -0.02 0.39 -0.75 4.62 4.16 3dbyP1 PHE 196 HB2 -0.02 0.05 0.15 -0.04 3.15 3.29 3dbyP1 PHE 196 HB3 -0.06 0.17 0.22 -0.04 3.06 3.36 3dbyP1 PHE 196 HD2 -0.10 0.02 -0.01 -0.04 7.28 7.14 3dbyP1 PHE 196 HE2 -0.27 -0.03 -0.00 -0.04 7.38 7.04 3dbyP1 PHE 196 HZ -0.14 0.08 -0.04 -0.04 7.32 7.18 3dbyP1 THR 197 H 0.03 0.49 -0.17 -0.55 8.28 8.08 3dbyP1 THR 197 HA -0.28 0.00 0.42 -0.75 4.39 3.78 3dbyP1 THR 197 HB 0.01 0.14 0.13 -0.04 4.32 4.56 3dbyP1 THR 197 HG23 -0.04 -0.00 -0.10 -0.04 1.22 1.04 3dbyP1 LYS 198 H -0.07 0.51 -0.14 -0.55 8.42 8.17 3dbyP1 LYS 198 HA -0.10 0.03 0.62 -0.75 4.32 4.12 3dbyP1 LYS 198 HB2 -0.04 0.14 0.16 -0.04 1.87 2.09 3dbyP1 LYS 198 HB3 -0.04 0.07 0.12 -0.04 1.79 1.90 3dbyP1 LYS 198 HG2 -0.04 -0.04 -0.04 -0.04 1.46 1.30 3dbyP1 LYS 198 HG3 -0.05 -0.03 0.06 -0.04 1.46 1.40 3dbyP1 LYS 198 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 3dbyP1 LYS 198 HD3 -0.02 0.04 -0.01 -0.04 1.68 1.64 3dbyP1 LYS 198 HE2 -0.01 0.04 0.01 -0.04 2.99 2.99 3dbyP1 LYS 198 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.93 3dbyP1 ASP 199 H -0.13 0.73 -0.01 -0.55 8.40 8.44 3dbyP1 ASP 199 HA -0.06 0.00 0.48 -0.75 4.63 4.29 3dbyP1 ASP 199 HB2 -0.21 0.11 0.19 -0.04 2.71 2.76 3dbyP1 ASP 199 HB3 -0.02 -0.06 -0.01 -0.04 2.70 2.56 3dbyP1 VAL 200 H -0.64 0.78 -0.06 -0.55 8.24 7.77 3dbyP1 VAL 200 HA -0.77 -0.01 0.50 -0.75 4.13 3.09 3dbyP1 VAL 200 HB -0.45 0.11 0.12 -0.04 2.12 1.87 3dbyP1 VAL 200 HG13 -0.03 -0.03 -0.11 -0.04 0.97 0.77 3dbyP1 VAL 200 HG23 -1.66 0.07 0.03 -0.04 0.95 -0.65 3dbyP1 SER 201 H -0.21 0.51 -0.26 -0.55 8.46 7.96 3dbyP1 SER 201 HA -0.16 -0.01 0.41 -0.75 4.49 3.97 3dbyP1 SER 201 HB2 -0.11 0.09 0.17 -0.04 3.95 4.06 3dbyP1 SER 201 HB3 -0.12 -0.04 0.03 -0.04 3.93 3.76 3dbyP1 LEU 202 H -0.08 0.51 -0.21 -0.55 8.37 8.05 3dbyP1 LEU 202 HA -0.00 0.01 0.45 -0.75 4.35 4.05 3dbyP1 LEU 202 HB2 -0.02 0.06 0.12 -0.04 1.64 1.76 3dbyP1 LEU 202 HB3 -0.00 0.16 0.18 -0.04 1.64 1.93 3dbyP1 LEU 202 HG 0.03 -0.05 0.04 -0.04 1.64 1.62 3dbyP1 LEU 202 HD13 0.01 -0.00 -0.00 -0.04 0.93 0.90 3dbyP1 LEU 202 HD23 0.05 -0.01 -0.26 -0.04 0.89 0.63 3dbyP1 GLU 203 H 0.05 0.51 -0.08 -0.55 8.60 8.54 3dbyP1 GLU 203 HA 0.19 -0.01 0.53 -0.75 4.29 4.25 3dbyP1 GLU 203 HB2 0.28 0.08 0.14 -0.04 2.09 2.54 3dbyP1 GLU 203 HB3 0.33 0.10 0.12 -0.04 1.99 2.50 3dbyP1 GLU 203 HG2 -0.29 -0.00 -0.05 -0.04 2.34 1.96 3dbyP1 GLU 203 HG3 0.02 -0.07 -0.06 -0.04 2.34 2.18 3dbyP1 LEU 204 H 0.15 0.75 -0.08 -0.55 8.37 8.65 3dbyP1 LEU 204 HA 0.41 -0.05 0.41 -0.75 4.35 4.36 3dbyP1 LEU 204 HB2 -0.04 0.16 0.12 -0.04 1.64 1.84 3dbyP1 LEU 204 HB3 0.00 -0.03 0.04 -0.04 1.64 1.61 3dbyP1 LEU 204 HG 0.13 0.19 0.04 -0.04 1.64 1.96 3dbyP1 LEU 204 HD13 -0.62 -0.00 -0.10 -0.04 0.93 0.17 3dbyP1 LEU 204 HD23 0.23 -0.03 0.01 -0.04 0.89 1.06 3dbyP1 LYS 205 H 0.03 0.43 -0.44 -0.55 8.42 7.88 3dbyP1 LYS 205 HA -0.16 0.05 0.50 -0.75 4.32 3.95 3dbyP1 LYS 205 HB2 -0.04 0.14 0.18 -0.04 1.87 2.10 3dbyP1 LYS 205 HB3 -0.19 -0.07 0.04 -0.04 1.79 1.52 3dbyP1 LYS 205 HG2 -0.08 -0.06 0.01 -0.04 1.46 1.29 3dbyP1 LYS 205 HG3 -0.07 0.20 0.04 -0.04 1.46 1.59 3dbyP1 LYS 205 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.62 3dbyP1 LYS 205 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.56 3dbyP1 LYS 205 HE2 -0.07 0.07 -0.23 -0.04 2.99 2.73 3dbyP1 LYS 205 HE3 -0.04 -0.03 -0.10 -0.04 2.99 2.78 3dbyP1 LEU 206 H 0.10 0.53 0.05 -0.55 8.37 8.50 3dbyP1 LEU 206 HA 0.19 0.00 0.47 -0.75 4.35 4.26 3dbyP1 LEU 206 HB2 0.45 0.13 0.15 -0.04 1.64 2.33 3dbyP1 LEU 206 HB3 0.42 -0.07 0.06 -0.04 1.64 2.01 3dbyP1 LEU 206 HG 0.14 0.31 0.15 -0.04 1.64 2.21 3dbyP1 LEU 206 HD13 0.11 -0.02 -0.00 -0.04 0.93 0.98 3dbyP1 LEU 206 HD23 0.18 -0.03 0.01 -0.04 0.89 1.01 3dbyP1 PHE 207 H 0.24 0.48 -0.41 -0.55 8.34 8.09 3dbyP1 PHE 207 HA -0.79 0.01 0.35 -0.75 4.62 3.44 3dbyP1 PHE 207 HB2 -0.03 0.07 0.04 -0.04 3.15 3.19 3dbyP1 PHE 207 HB3 0.06 0.10 0.10 -0.04 3.06 3.29 3dbyP1 PHE 207 HD2 -0.68 0.01 0.00 -0.04 7.28 6.57 3dbyP1 PHE 207 HE2 0.15 0.01 -0.01 -0.04 7.38 7.48 3dbyP1 PHE 207 HZ 0.21 -0.02 -0.16 -0.04 7.32 7.30 3dbyP1 SER 208 H -0.05 0.68 -0.04 -0.55 8.46 8.50 3dbyP1 SER 208 HA -0.40 -0.02 0.53 -0.75 4.49 3.85 3dbyP1 SER 208 HB2 -0.26 0.13 0.18 -0.04 3.95 3.96 3dbyP1 SER 208 HB3 -0.31 -0.06 0.02 -0.04 3.93 3.54 3dbyP1 HIS 209 H -0.20 0.57 -0.23 -0.55 8.41 8.01 3dbyP1 HIS 209 HA -0.06 0.00 0.55 -0.75 4.63 4.36 3dbyP1 HIS 209 HB2 0.12 0.17 0.16 -0.04 3.26 3.66 3dbyP1 HIS 209 HB3 0.10 0.00 0.01 -0.04 3.20 3.26 3dbyP1 HIS 209 HD2 0.08 -0.05 -0.02 -0.04 6.97 6.94 3dbyP1 HIS 209 HE1 0.05 -0.02 -0.05 -0.04 7.75 7.69 3dbyP1 PHE 210 H 0.22 0.62 -0.10 -0.55 8.34 8.53 3dbyP1 PHE 210 HA 0.09 -0.01 0.61 -0.75 4.62 4.55 3dbyP1 PHE 210 HB2 0.27 0.05 0.14 -0.04 3.15 3.57 3dbyP1 PHE 210 HB3 -0.16 0.15 0.21 -0.04 3.06 3.22 3dbyP1 PHE 210 HD2 0.12 0.02 -0.03 -0.04 7.28 7.36 3dbyP1 PHE 210 HE2 0.21 -0.00 -0.00 -0.04 7.38 7.54 3dbyP1 PHE 210 HZ 0.16 0.10 0.03 -0.04 7.32 7.57 3dbyP1 LEU 211 H -0.28 0.77 -0.00 -0.55 8.37 8.31 3dbyP1 LEU 211 HA -0.35 0.00 0.44 -0.75 4.35 3.69 3dbyP1 LEU 211 HB2 -0.39 0.08 0.17 -0.04 1.64 1.46 3dbyP1 LEU 211 HB3 -0.23 0.00 0.04 -0.04 1.64 1.40 3dbyP1 LEU 211 HG -1.17 0.16 -0.03 -0.04 1.64 0.55 3dbyP1 LEU 211 HD13 -0.55 -0.02 -0.24 -0.04 0.93 0.08 3dbyP1 LEU 211 HD23 -0.33 -0.02 -0.03 -0.04 0.89 0.47 3dbyP1 HIS 212 H -0.20 0.58 -0.20 -0.55 8.41 8.05 3dbyP1 HIS 212 HA 0.03 -0.00 0.52 -0.75 4.63 4.43 3dbyP1 HIS 212 HB2 0.11 0.09 0.13 -0.04 3.26 3.55 3dbyP1 HIS 212 HB3 0.20 -0.05 0.04 -0.04 3.20 3.35 3dbyP1 HIS 212 HD2 0.19 -0.02 -0.01 -0.04 6.97 7.08 3dbyP1 HIS 212 HE1 0.04 -0.01 -0.01 -0.04 7.75 7.72 3dbyP1 GLU 213 H 0.03 0.58 -0.11 -0.55 8.60 8.56 3dbyP1 GLU 213 HA 0.02 0.00 0.54 -0.75 4.29 4.09 3dbyP1 GLU 213 HB2 0.05 0.00 0.12 -0.04 2.09 2.23 3dbyP1 GLU 213 HB3 -0.06 0.00 0.20 -0.04 1.99 2.08 3dbyP1 GLU 213 HG2 -0.07 -0.01 -0.32 -0.04 2.34 1.89 3dbyP1 GLU 213 HG3 -0.00 -0.04 0.01 -0.04 2.34 2.27 3dbyP1 VAL 214 H -0.30 0.71 -0.14 -0.55 8.24 7.96 3dbyP1 VAL 214 HA -0.18 0.01 0.40 -0.75 4.13 3.61 3dbyP1 VAL 214 HB -0.31 0.09 0.15 -0.04 2.12 2.02 3dbyP1 VAL 214 HG13 -0.13 -0.02 -0.11 -0.04 0.97 0.67 3dbyP1 VAL 214 HG23 -0.75 0.05 0.01 -0.04 0.95 0.21 3dbyP1 GLU 215 H -0.08 0.66 -0.05 -0.55 8.60 8.58 3dbyP1 GLU 215 HA -0.06 -0.04 0.53 -0.75 4.29 3.96 3dbyP1 GLU 215 HB2 -0.02 -0.03 0.11 -0.04 2.09 2.11 3dbyP1 GLU 215 HB3 0.01 0.11 0.18 -0.04 1.99 2.25 3dbyP1 GLU 215 HG2 -0.17 0.05 -0.25 -0.04 2.34 1.93 3dbyP1 GLU 215 HG3 0.02 -0.09 0.10 -0.04 2.34 2.33 3dbyP1 GLU 216 H -0.06 0.58 -0.18 -0.55 8.60 8.40 3dbyP1 GLU 216 HA -0.18 0.02 0.50 -0.75 4.29 3.87 3dbyP1 GLU 216 HB2 -0.03 0.09 0.15 -0.04 2.09 2.26 3dbyP1 GLU 216 HB3 -0.04 -0.02 0.03 -0.04 1.99 1.92 3dbyP1 GLU 216 HG2 -0.00 0.17 0.09 -0.04 2.34 2.56 3dbyP1 GLU 216 HG3 0.03 -0.03 0.01 -0.04 2.34 2.30 3dbyP1 LEU 217 H -0.06 0.53 -0.13 -0.55 8.37 8.16 3dbyP1 LEU 217 HA -0.03 0.03 0.46 -0.75 4.35 4.06 3dbyP1 LEU 217 HB2 -0.06 0.11 0.11 -0.04 1.64 1.76 3dbyP1 LEU 217 HB3 -0.03 -0.09 -0.10 -0.04 1.64 1.38 3dbyP1 LEU 217 HG -0.04 0.18 0.04 -0.04 1.64 1.78 3dbyP1 LEU 217 HD13 -0.04 -0.03 -0.11 -0.04 0.93 0.71 3dbyP1 LEU 217 HD23 -0.01 0.00 -0.07 -0.04 0.89 0.77 3dbyP1 GLU 218 H -0.06 0.59 -0.12 -0.55 8.60 8.46 3dbyP1 GLU 218 HA -0.03 0.08 0.49 -0.75 4.29 4.08 3dbyP1 GLU 218 HB2 -0.04 0.09 0.09 -0.04 2.09 2.19 3dbyP1 GLU 218 HB3 -0.02 -0.12 -0.08 -0.04 1.99 1.73 3dbyP1 GLU 218 HG2 -0.05 0.15 -0.11 -0.04 2.34 2.29 3dbyP1 GLU 218 HG3 -0.04 -0.07 -0.45 -0.04 2.34 1.75 3dbyP1 LEU 219 H -0.07 0.51 -0.10 -0.55 8.37 8.16 3dbyP1 LEU 219 HA -0.05 0.02 0.49 -0.75 4.35 4.06 3dbyP1 LEU 219 HB2 -0.14 0.09 0.21 -0.04 1.64 1.76 3dbyP1 LEU 219 HB3 -0.11 -0.00 0.03 -0.04 1.64 1.53 3dbyP1 LEU 219 HG -0.10 0.11 0.12 -0.04 1.64 1.73 3dbyP1 LEU 219 HD13 -0.39 -0.03 -0.06 -0.04 0.93 0.41 3dbyP1 LEU 219 HD23 -0.11 -0.02 0.02 -0.04 0.89 0.74 3dbyP1 SER 220 H -0.05 0.44 -0.16 -0.55 8.46 8.14 3dbyP1 SER 220 HA -0.03 0.14 0.70 -0.75 4.49 4.55 3dbyP1 SER 220 HB2 -0.02 -0.02 0.14 -0.04 3.95 4.01 3dbyP1 SER 220 HB3 -0.03 -0.03 0.09 -0.04 3.93 3.93 3dbyP1 ASN 221 H -0.03 0.25 -0.66 -0.55 8.53 7.55 3dbyP1 ASN 221 HA -0.02 0.04 0.36 -0.75 4.76 4.39 3dbyP1 ASN 221 HB2 -0.01 0.13 0.14 -0.04 2.88 3.10 3dbyP1 ASN 221 HB3 -0.01 -0.06 0.24 -0.04 2.79 2.92 3dbyP1 ASN 221 HD21 -0.01 -0.03 -0.04 -0.04 7.03 6.91 3dbyP1 ASN 221 HD22 -0.01 0.02 -0.14 -0.04 7.74 7.57 3dbyP1 GLU 222 H -0.02 0.44 -0.08 -0.55 8.60 8.39 3dbyP1 GLU 222 HA -0.01 0.15 0.46 -0.75 4.29 4.13 3dbyP1 GLU 222 HB2 -0.01 -0.05 0.09 -0.04 2.09 2.07 3dbyP1 GLU 222 HB3 -0.00 -0.07 0.08 -0.04 1.99 1.95 3dbyP1 GLU 222 HG2 -0.01 0.00 -0.01 -0.04 2.34 2.29 3dbyP1 GLU 222 HG3 -0.01 0.16 -0.14 -0.04 2.34 2.30 3dbyP1 VAL 223 H -0.01 0.23 -0.27 -0.55 8.24 7.64 3dbyP1 VAL 223 HA 0.00 0.15 0.84 -0.75 4.13 4.36 3dbyP1 VAL 223 HB -0.01 -0.04 -0.13 -0.04 2.12 1.89 3dbyP1 VAL 223 HG13 -0.03 0.00 -0.34 -0.04 0.97 0.57 3dbyP1 VAL 223 HG23 0.00 0.02 -0.07 -0.04 0.95 0.86 3dbyP1 LEU 224 H 0.00 0.14 0.13 -0.55 8.37 8.09 3dbyP1 LEU 224 HA -0.01 0.21 0.76 -0.75 4.35 4.57 3dbyP1 LEU 224 HB2 0.00 -0.14 0.20 -0.04 1.64 1.66 3dbyP1 LEU 224 HB3 -0.00 0.04 0.09 -0.04 1.64 1.73 3dbyP1 LEU 224 HG 0.00 -0.03 -0.03 -0.04 1.64 1.54 3dbyP1 LEU 224 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 3dbyP1 LEU 224 HD23 -0.00 0.05 -0.10 -0.04 0.89 0.80 3dbyP1 SER 225 H -0.01 0.41 0.25 -0.55 8.46 8.56 3dbyP1 SER 225 HA -0.01 0.11 0.65 -0.75 4.49 4.49 3dbyP1 SER 225 HB2 -0.01 0.12 0.00 -0.04 3.95 4.03 3dbyP1 SER 225 HB3 -0.00 0.02 -0.33 -0.04 3.93 3.58 3dbyP1 VAL 226 H -0.02 0.70 0.26 -0.55 8.24 8.62 3dbyP1 VAL 226 HA -0.03 0.21 0.99 -0.75 4.13 4.54 3dbyP1 VAL 226 HB -0.06 0.00 0.25 -0.04 2.12 2.27 3dbyP1 VAL 226 HG13 -0.05 -0.00 0.00 -0.04 0.97 0.88 3dbyP1 VAL 226 HG23 -0.04 0.03 0.03 -0.04 0.95 0.93 3dbyP1 LEU 227 H -0.03 0.01 -0.27 -0.55 8.37 7.54 3dbyP1 LEU 227 HA -0.05 0.18 0.71 -0.75 4.35 4.43 3dbyP1 LEU 227 HB2 -0.03 -0.01 -0.06 -0.04 1.64 1.50 3dbyP1 LEU 227 HB3 -0.05 -0.07 0.05 -0.04 1.64 1.52 3dbyP1 LEU 227 HG -0.04 0.03 -0.13 -0.04 1.64 1.46 3dbyP1 LEU 227 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.85 3dbyP1 LEU 227 HD23 -0.07 0.01 -0.09 -0.04 0.89 0.70 3dbyP1 SER 228 H -0.07 0.13 0.16 -0.55 8.46 8.13 3dbyP1 SER 228 HA -0.00 0.34 0.90 -0.75 4.49 4.98 3dbyP1 SER 228 HB2 0.05 -0.08 0.11 -0.04 3.95 3.99 3dbyP1 SER 228 HB3 0.02 0.24 -0.12 -0.04 3.93 4.02 3dbyP1 ALA 229 H 0.04 0.31 0.12 -0.55 8.40 8.32 3dbyP1 ALA 229 HA 0.00 0.09 0.58 -0.75 4.34 4.26 3dbyP1 ALA 229 HB3 0.14 0.04 0.08 -0.04 1.41 1.63 3dbyP1 ARG 230 H 0.04 0.16 -0.10 -0.55 8.46 8.00 3dbyP1 ARG 230 HA -0.62 0.06 0.32 -0.75 4.34 3.35 3dbyP1 ARG 230 HB2 -0.03 0.06 0.07 -0.04 1.90 1.96 3dbyP1 ARG 230 HB3 0.15 0.01 0.02 -0.04 1.80 1.94 3dbyP1 ARG 230 HG2 0.21 0.01 -0.17 -0.04 1.67 1.67 3dbyP1 ARG 230 HG3 -0.15 -0.02 0.05 -0.04 1.67 1.50 3dbyP1 ARG 230 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 3dbyP1 ARG 230 HD3 0.08 0.03 -0.04 -0.04 3.22 3.25 3dbyP1 MET 231 H -0.03 0.05 -0.35 -0.55 8.47 7.59 3dbyP1 MET 231 HA -0.01 0.10 0.47 -0.75 4.52 4.33 3dbyP1 MET 231 HB2 -0.55 0.05 0.06 -0.04 2.15 1.68 3dbyP1 MET 231 HB3 -0.16 -0.05 0.13 -0.04 2.03 1.91 3dbyP1 MET 231 HG2 -0.20 0.05 -0.04 -0.04 2.63 2.40 3dbyP1 MET 231 HG3 -0.12 -0.01 -0.25 -0.04 2.56 2.15 3dbyP1 MET 231 HE3 -0.73 0.02 -0.03 -0.04 2.10 1.32 3dbyP1 ALA 232 H -0.06 0.40 -0.14 -0.55 8.40 8.06 3dbyP1 ALA 232 HA -0.09 0.02 0.46 -0.75 4.34 3.97 3dbyP1 ALA 232 HB3 -0.07 0.05 0.13 -0.04 1.41 1.48 3dbyP1 ASP 233 H -0.06 0.69 -0.01 -0.55 8.40 8.47 3dbyP1 ASP 233 HA -0.03 -0.03 0.49 -0.75 4.63 4.30 3dbyP1 ASP 233 HB2 -0.03 -0.06 0.11 -0.04 2.71 2.68 3dbyP1 ASP 233 HB3 -0.24 0.10 0.17 -0.04 2.70 2.70 3dbyP1 HIS 234 H 0.10 0.65 -0.08 -0.55 8.41 8.54 3dbyP1 HIS 234 HA -0.06 0.03 0.44 -0.75 4.63 4.28 3dbyP1 HIS 234 HB2 0.15 0.02 0.13 -0.04 3.26 3.53 3dbyP1 HIS 234 HB3 0.15 0.10 0.24 -0.04 3.20 3.64 3dbyP1 HIS 234 HD2 0.15 0.00 -0.15 -0.04 6.97 6.93 3dbyP1 HIS 234 HE1 -0.36 0.06 0.07 -0.04 7.75 7.48 3dbyP1 MET 235 H 0.03 0.72 -0.03 -0.55 8.47 8.64 3dbyP1 MET 235 HA -0.31 -0.01 0.46 -0.75 4.52 3.90 3dbyP1 MET 235 HB2 -0.21 0.10 0.16 -0.04 2.15 2.16 3dbyP1 MET 235 HB3 -0.45 -0.08 0.00 -0.04 2.03 1.47 3dbyP1 MET 235 HG2 -0.85 -0.05 0.03 -0.04 2.63 1.71 3dbyP1 MET 235 HG3 -0.10 0.20 0.07 -0.04 2.56 2.70 3dbyP1 MET 235 HE3 0.10 0.00 -0.03 -0.04 2.10 2.13 3dbyP1 ALA 236 H -0.09 0.59 -0.18 -0.55 8.40 8.18 3dbyP1 ALA 236 HA -0.12 -0.03 0.42 -0.75 4.34 3.85 3dbyP1 ALA 236 HB3 0.04 0.00 0.09 -0.04 1.41 1.51 3dbyP1 ARG 237 H -0.06 0.64 -0.06 -0.55 8.46 8.43 3dbyP1 ARG 237 HA 0.01 -0.01 0.44 -0.75 4.34 4.03 3dbyP1 ARG 237 HB2 -0.12 0.10 0.20 -0.04 1.90 2.04 3dbyP1 ARG 237 HB3 0.00 0.21 0.08 -0.04 1.80 2.04 3dbyP1 ARG 237 HG2 -0.01 0.05 -0.13 -0.04 1.67 1.54 3dbyP1 ARG 237 HG3 -0.04 0.05 -0.03 -0.04 1.67 1.60 3dbyP1 ARG 237 HD2 -0.10 0.20 -0.12 -0.04 3.22 3.16 3dbyP1 ARG 237 HD3 -0.03 -0.14 -0.47 -0.04 3.22 2.53 3dbyP1 GLU 238 H -0.11 0.55 -0.08 -0.55 8.60 8.41 3dbyP1 GLU 238 HA -0.04 0.02 0.60 -0.75 4.29 4.12 3dbyP1 GLU 238 HB2 0.15 0.09 0.09 -0.04 2.09 2.39 3dbyP1 GLU 238 HB3 0.13 -0.07 0.01 -0.04 1.99 2.02 3dbyP1 GLU 238 HG2 -0.15 -0.03 0.03 -0.04 2.34 2.15 3dbyP1 GLU 238 HG3 -0.38 0.32 0.09 -0.04 2.34 2.33 3dbyP1 GLU 239 H -0.01 0.60 -0.10 -0.55 8.60 8.54 3dbyP1 GLU 239 HA 0.03 0.01 0.55 -0.75 4.29 4.13 3dbyP1 GLU 239 HB2 -0.04 0.12 0.09 -0.04 2.09 2.22 3dbyP1 GLU 239 HB3 0.05 -0.05 0.04 -0.04 1.99 1.98 3dbyP1 GLU 239 HG2 0.04 0.35 0.03 -0.04 2.34 2.72 3dbyP1 GLU 239 HG3 0.06 -0.09 -0.04 -0.04 2.34 2.23 3dbyP1 CYS 240 H -0.06 0.53 -0.25 -0.55 8.50 8.16 3dbyP1 CYS 240 HA -0.10 0.03 0.52 -0.75 4.58 4.27 3dbyP1 CYS 240 HB2 -0.01 0.03 -0.04 -0.04 2.97 2.91 3dbyP1 CYS 240 HB3 -0.03 0.17 0.05 -0.04 2.97 3.13 3dbyP1 TYR 241 H -0.14 0.67 0.05 -0.55 8.29 8.32 3dbyP1 TYR 241 HA -0.38 -0.00 0.43 -0.75 4.56 3.85 3dbyP1 TYR 241 HB2 -1.16 0.09 0.18 -0.04 3.06 2.13 3dbyP1 TYR 241 HB3 -0.88 0.15 0.17 -0.04 2.98 2.38 3dbyP1 TYR 241 HD2 -1.16 0.01 -0.09 -0.04 7.15 5.88 3dbyP1 TYR 241 HE2 0.07 -0.01 -0.05 -0.04 6.85 6.82 3dbyP1 TYR 242 H -0.35 0.46 -0.38 -0.55 8.29 7.47 3dbyP1 TYR 242 HA -0.67 -0.02 0.33 -0.75 4.56 3.44 3dbyP1 TYR 242 HB2 -1.28 0.02 0.09 -0.04 3.06 1.84 3dbyP1 TYR 242 HB3 -0.41 0.12 0.16 -0.04 2.98 2.80 3dbyP1 TYR 242 HD2 -0.10 -0.01 0.01 -0.04 7.15 7.01 3dbyP1 TYR 242 HE2 0.11 -0.05 -0.24 -0.04 6.85 6.63 3dbyP1 LEU 243 H -0.27 0.41 -0.30 -0.55 8.37 7.66 3dbyP1 LEU 243 HA -0.39 -0.04 0.37 -0.75 4.35 3.53 3dbyP1 LEU 243 HB2 -0.20 0.33 0.30 -0.04 1.64 2.03 3dbyP1 LEU 243 HB3 -0.19 0.04 0.09 -0.04 1.64 1.53 3dbyP1 LEU 243 HG -0.15 -0.03 -0.02 -0.04 1.64 1.41 3dbyP1 LEU 243 HD13 -0.20 0.01 0.05 -0.04 0.93 0.75 3dbyP1 LEU 243 HD23 -0.10 -0.00 -0.11 -0.04 0.89 0.63 3dbyP1 LEU 244 H -0.28 0.75 -0.05 -0.55 8.37 8.25 3dbyP1 LEU 244 HA -0.24 0.01 0.55 -0.75 4.35 3.92 3dbyP1 LEU 244 HB2 -0.24 0.01 0.10 -0.04 1.64 1.47 3dbyP1 LEU 244 HB3 -0.35 0.11 0.18 -0.04 1.64 1.55 3dbyP1 LEU 244 HG -0.39 -0.00 -0.21 -0.04 1.64 1.00 3dbyP1 LEU 244 HD13 -0.27 -0.01 0.04 -0.04 0.93 0.65 3dbyP1 LEU 244 HD23 -0.47 -0.01 0.00 -0.04 0.89 0.38 3dbyP1 LYS 245 H -0.50 0.65 -0.12 -0.55 8.42 7.90 3dbyP1 LYS 245 HA -0.49 -0.00 0.37 -0.75 4.32 3.44 3dbyP1 LYS 245 HB2 -0.68 0.10 0.13 -0.04 1.87 1.38 3dbyP1 LYS 245 HB3 -1.88 -0.08 0.01 -0.04 1.79 -0.20 3dbyP1 LYS 245 HG2 -0.89 0.35 0.07 -0.04 1.46 0.95 3dbyP1 LYS 245 HG3 -0.52 -0.07 -0.02 -0.04 1.46 0.81 3dbyP1 LYS 245 HD2 -0.38 -0.03 0.02 -0.04 1.69 1.27 3dbyP1 LYS 245 HD3 -0.48 -0.03 -0.04 -0.04 1.68 1.08 3dbyP1 LYS 245 HE2 -0.64 -0.01 -0.02 -0.04 2.99 2.28 3dbyP1 LYS 245 HE3 -0.72 -0.02 -0.02 -0.04 2.99 2.19 3dbyP1 LEU 246 H -0.36 0.59 -0.14 -0.55 8.37 7.91 3dbyP1 LEU 246 HA -0.17 -0.03 0.55 -0.75 4.35 3.95 3dbyP1 LEU 246 HB2 -0.32 0.15 0.15 -0.04 1.64 1.59 3dbyP1 LEU 246 HB3 -0.20 -0.05 -0.04 -0.04 1.64 1.31 3dbyP1 LEU 246 HG -0.44 0.19 -0.00 -0.04 1.64 1.35 3dbyP1 LEU 246 HD13 -0.39 -0.01 -0.08 -0.04 0.93 0.41 3dbyP1 LEU 246 HD23 -0.32 -0.04 -0.02 -0.04 0.89 0.47 3dbyP1 ALA 247 H -0.22 0.65 -0.08 -0.55 8.40 8.20 3dbyP1 ALA 247 HA -0.12 -0.12 0.39 -0.75 4.34 3.74 3dbyP1 ALA 247 HB3 -0.15 0.08 -0.08 -0.04 1.41 1.22 3dbyP1 GLN 248 H -0.20 0.63 -0.09 -0.55 8.47 8.26 3dbyP1 GLN 248 HA -0.12 0.07 0.46 -0.75 4.36 4.02 3dbyP1 GLN 248 HB2 -0.21 0.07 0.11 -0.04 2.15 2.08 3dbyP1 GLN 248 HB3 -0.13 -0.04 -0.01 -0.04 2.02 1.79 3dbyP1 GLN 248 HG2 -0.15 -0.02 0.03 -0.04 2.40 2.21 3dbyP1 GLN 248 HG3 -0.19 0.03 0.03 -0.04 2.39 2.22 3dbyP1 GLN 248 HE21 -0.27 -0.05 -0.06 -0.04 6.97 6.54 3dbyP1 GLN 248 HE22 -0.25 0.04 -0.07 -0.04 7.69 7.37 3dbyP1 SER 249 H -0.11 0.42 -0.21 -0.55 8.46 8.01 3dbyP1 SER 249 HA -0.00 0.13 0.58 -0.75 4.49 4.45 3dbyP1 SER 249 HB2 0.13 -0.02 0.06 -0.04 3.95 4.09 3dbyP1 SER 249 HB3 0.17 0.02 0.03 -0.04 3.93 4.11 3dbyP1 SER 250 H -0.07 0.50 -0.09 -0.55 8.46 8.26 3dbyP1 SER 250 HA -0.02 0.05 0.60 -0.75 4.49 4.36 3dbyP1 SER 250 HB2 -0.04 -0.02 0.11 -0.04 3.95 3.95 3dbyP1 SER 250 HB3 -0.06 0.02 -0.05 -0.04 3.93 3.80 3dbyP1 GLY 251 H -0.07 0.27 -0.27 -0.55 8.43 7.82 3dbyP1 GLY 251 HA2 -0.06 0.07 0.29 -0.51 4.01 3.80 3dbyP1 GLY 251 HA3 -0.05 0.04 0.64 -0.51 4.01 4.12 3dbyP1 LEU 252 H -0.08 0.40 0.23 -0.55 8.37 8.38 3dbyP1 LEU 252 HA -0.05 0.19 0.90 -0.75 4.35 4.63 3dbyP1 LEU 252 HB2 -0.09 -0.02 -0.01 -0.04 1.64 1.48 3dbyP1 LEU 252 HB3 -0.07 -0.08 0.10 -0.04 1.64 1.55 3dbyP1 LEU 252 HG -0.07 -0.02 -0.29 -0.04 1.64 1.22 3dbyP1 LEU 252 HD13 -0.09 -0.02 -0.16 -0.04 0.93 0.62 3dbyP1 LEU 252 HD23 -0.04 0.04 -0.14 -0.04 0.89 0.71 3dbyP1 GLU 253 H -0.06 0.07 0.10 -0.55 8.60 8.16 3dbyP1 GLU 253 HA -0.06 0.06 0.45 -0.75 4.29 3.99 3dbyP1 GLU 253 HB2 -0.04 -0.01 0.08 -0.04 2.09 2.08 3dbyP1 GLU 253 HB3 -0.05 -0.05 0.09 -0.04 1.99 1.94 3dbyP1 GLU 253 HG2 -0.05 0.28 -0.29 -0.04 2.34 2.23 3dbyP1 GLU 253 HG3 -0.04 -0.04 0.03 -0.04 2.34 2.24 3dbyP1 MET 254 H -0.07 0.07 0.15 -0.55 8.47 8.07 3dbyP1 MET 254 HA -0.12 0.08 0.43 -0.75 4.52 4.16 3dbyP1 MET 254 HB2 -0.08 -0.07 0.09 -0.04 2.15 2.06 3dbyP1 MET 254 HB3 -0.11 0.10 0.02 -0.04 2.03 2.00 3dbyP1 MET 254 HG2 -0.09 -0.02 0.09 -0.04 2.63 2.57 3dbyP1 MET 254 HG3 -0.10 -0.02 0.04 -0.04 2.56 2.43 3dbyP1 MET 254 HE3 -0.16 -0.01 0.00 -0.04 2.10 1.89 3dbyP1 PRO 255 HA -0.06 0.04 0.36 -0.51 4.44 4.27 3dbyP1 PRO 255 HB2 -0.08 0.01 -0.17 -0.04 2.28 2.00 3dbyP1 PRO 255 HB3 -0.11 0.02 -0.01 -0.04 2.02 1.88 3dbyP1 PRO 255 HG2 -0.13 0.04 0.01 -0.04 2.03 1.91 3dbyP1 PRO 255 HG3 -0.17 -0.01 -0.16 -0.04 2.03 1.64 3dbyP1 PRO 255 HD2 -0.14 0.05 0.21 -0.04 3.68 3.75 3dbyP1 PRO 255 HD3 -0.15 0.21 0.13 -0.04 3.65 3.80 3dbyP1 LYS 256 H -0.02 0.14 0.10 -0.55 8.42 8.09 3dbyP1 LYS 256 HA -0.02 0.20 0.94 -0.75 4.32 4.68 3dbyP1 LYS 256 HB2 0.01 -0.02 0.03 -0.04 1.87 1.84 3dbyP1 LYS 256 HB3 -0.01 0.05 0.06 -0.04 1.79 1.84 3dbyP1 LYS 256 HG2 0.01 -0.05 0.20 -0.04 1.46 1.57 3dbyP1 LYS 256 HG3 0.02 -0.02 0.06 -0.04 1.46 1.48 3dbyP1 LYS 256 HD2 -0.02 0.11 -0.06 -0.04 1.69 1.68 3dbyP1 LYS 256 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.64 3dbyP1 LYS 256 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.92 3dbyP1 LYS 256 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 3dbyP1 CYS 257 H -0.01 0.47 0.03 -0.55 8.50 8.43 3dbyP1 CYS 257 HA 0.06 0.01 0.33 -0.75 4.58 4.23 3dbyP1 CYS 257 HB2 0.07 -0.02 -0.01 -0.04 2.97 2.96 3dbyP1 CYS 257 HB3 0.06 0.26 0.16 -0.04 2.97 3.41 3dbyP1 ASN 258 H 0.05 0.21 0.09 -0.55 8.53 8.33 3dbyP1 ASN 258 HA 0.04 0.21 0.82 -0.75 4.76 5.07 3dbyP1 ASN 258 HB2 0.03 -0.01 0.03 -0.04 2.88 2.90 3dbyP1 ASN 258 HB3 0.04 0.29 0.26 -0.04 2.79 3.34 3dbyP1 ASN 258 HD21 0.04 0.00 -0.06 -0.04 7.03 6.96 3dbyP1 ASN 258 HD22 0.03 0.11 -0.01 -0.04 7.74 7.83 3dbyP1 PRO 259 HA 0.07 0.12 0.55 -0.51 4.44 4.66 3dbyP1 PRO 259 HB2 0.14 0.04 -0.02 -0.04 2.28 2.39 3dbyP1 PRO 259 HB3 -0.06 0.02 0.12 -0.04 2.02 2.05 3dbyP1 PRO 259 HG2 0.25 0.05 0.01 -0.04 2.03 2.31 3dbyP1 PRO 259 HG3 -0.01 -0.00 -0.21 -0.04 2.03 1.77 3dbyP1 PRO 259 HD2 0.17 0.08 0.21 -0.04 3.68 4.10 3dbyP1 PRO 259 HD3 0.03 0.38 0.14 -0.04 3.65 4.16 3dbyP1 LEU 260 H 0.10 0.03 -0.32 -0.55 8.37 7.63 3dbyP1 LEU 260 HA 0.01 0.19 0.41 -0.75 4.35 4.21 3dbyP1 LEU 260 HB2 0.07 -0.01 -0.05 -0.04 1.64 1.61 3dbyP1 LEU 260 HB3 0.03 0.04 -0.01 -0.04 1.64 1.66 3dbyP1 LEU 260 HG 0.22 -0.05 -0.00 -0.04 1.64 1.77 3dbyP1 LEU 260 HD13 0.12 0.00 -0.02 -0.04 0.93 0.99 3dbyP1 LEU 260 HD23 -0.17 0.01 -0.19 -0.04 0.89 0.50 3dbyP1 GLU 261 H 0.04 0.22 -0.23 -0.55 8.60 8.08 3dbyP1 GLU 261 HA 0.02 0.07 0.54 -0.75 4.29 4.17 3dbyP1 GLU 261 HB2 0.05 0.12 -0.26 -0.04 2.09 1.96 3dbyP1 GLU 261 HB3 0.05 -0.08 -0.10 -0.04 1.99 1.81 3dbyP1 GLU 261 HG2 0.13 0.21 -0.13 -0.04 2.34 2.51 3dbyP1 GLU 261 HG3 0.10 0.08 0.14 -0.04 2.34 2.62 3dbyP1 GLY 262 H 0.02 0.16 0.11 -0.55 8.43 8.18 3dbyP1 GLY 262 HA2 -0.12 0.18 0.60 -0.51 4.01 4.16 3dbyP1 GLY 262 HA3 -0.13 -0.08 0.34 -0.51 4.01 3.63 3dbyP1 HIS 263 H -0.99 0.10 0.14 -0.55 8.41 7.11 3dbyP1 HIS 263 HA 0.02 0.24 0.37 -0.75 4.63 4.51 3dbyP1 HIS 263 HB2 -0.37 0.05 0.03 -0.04 3.26 2.93 3dbyP1 HIS 263 HB3 -0.12 0.04 0.04 -0.04 3.20 3.13 3dbyP1 HIS 263 HD2 -0.13 0.04 0.02 -0.04 6.97 6.85 3dbyP1 HIS 263 HE1 -0.25 -0.01 0.03 -0.04 7.75 7.47 3dbyP1 HIS 264 H -0.01 -0.15 -0.20 -0.55 8.41 7.52 3dbyP1 HIS 264 HA -0.23 0.29 0.88 -0.75 4.63 4.82 3dbyP1 HIS 264 HB2 -0.12 -0.09 0.03 -0.04 3.26 3.05 3dbyP1 HIS 264 HB3 -0.23 0.06 0.02 -0.04 3.20 3.01 3dbyP1 HIS 264 HD2 0.04 -0.12 -0.03 -0.04 6.97 6.82 3dbyP1 HIS 264 HE1 0.01 0.03 -0.04 -0.04 7.75 7.70 3dbyP1 HIS 265 H 0.11 -0.10 -0.06 -0.55 8.41 7.81 3dbyP1 HIS 265 HA -0.20 0.17 0.52 -0.75 4.63 4.36 3dbyP1 HIS 265 HB2 -0.04 -0.09 0.16 -0.04 3.26 3.26 3dbyP1 HIS 265 HB3 -0.04 0.07 0.04 -0.04 3.20 3.22 3dbyP1 HIS 265 HD2 -0.02 0.08 -0.03 -0.04 6.97 6.95 3dbyP1 HIS 265 HE1 -0.04 -0.05 -0.23 -0.04 7.75 7.38 3dbyP1 HIS 266 H -0.52 0.60 0.31 -0.55 8.41 8.26 3dbyP1 HIS 266 HA -0.05 0.03 0.34 -0.75 4.63 4.19 3dbyP1 HIS 266 HB2 -0.05 -0.08 0.07 -0.04 3.26 3.16 3dbyP1 HIS 266 HB3 -0.04 0.21 -0.05 -0.04 3.20 3.28 3dbyP1 HIS 266 HD2 -0.11 0.20 -0.44 -0.04 6.97 6.57 3dbyP1 HIS 266 HE1 -0.42 0.14 -0.09 -0.04 7.75 7.34 3dbyP1 HIS 267 H 0.21 0.14 0.04 -0.55 8.41 8.26 3dbyP1 HIS 267 HA -0.01 0.29 0.95 -0.75 4.63 5.11 3dbyP1 HIS 267 HB2 0.05 -0.01 0.11 -0.04 3.26 3.37 3dbyP1 HIS 267 HB3 0.03 0.02 0.19 -0.04 3.20 3.40 3dbyP1 HIS 267 HD2 0.04 -0.01 -0.09 -0.04 6.97 6.86 3dbyP1 HIS 267 HE1 -0.01 -0.00 -0.03 -0.04 7.75 7.66 3dbyP1 HIS 268 H 0.09 0.12 -0.30 -0.55 8.41 7.78 3dbyP1 HIS 268 HA 0.08 0.31 0.84 -0.75 4.63 5.10 3dbyP1 HIS 268 HB2 -0.01 0.04 0.03 -0.04 3.26 3.28 3dbyP1 HIS 268 HB3 0.03 0.00 -0.10 -0.04 3.20 3.08 3dbyP1 HIS 268 HD2 -0.11 -0.03 -0.05 -0.04 6.97 6.73 3dbyP1 HIS 268 HE1 -0.40 0.02 -0.05 -0.04 7.75 7.27