============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. PHE 7 1.000 -6.992 14.239 167.215 -99.200 -91.000 TYR 11 0.840 -2.211 12.634 160.031 -99.200 -91.000 PHE 17 1.000 -6.516 22.396 152.648 -99.200 -91.000 TYR 26 0.840 1.659 26.265 148.091 -99.200 -91.000 TYR 35 0.840 11.297 14.215 152.382 -99.200 -91.000 TYR 49 0.840 -2.130 10.138 167.986 -99.200 -91.000 PHE 50 1.000 -1.779 11.318 177.778 -99.200 -91.000 PHE 62 1.000 -17.317 23.922 178.372 -99.200 -91.000 HIS 68 0.900 -24.185 23.827 170.738 -99.200 -91.000 HIS 78 0.900 -14.045 18.832 160.511 -99.200 -91.000 TRP 85 1.040 -5.453 15.632 164.031 -99.200 -91.000 TRP6 85 1.020 -3.662 14.129 164.365 -99.200 -91.000 PHE 89 1.000 -0.106 18.128 161.199 -99.200 -91.000 HIS 93 0.900 8.440 23.998 164.635 -99.200 -91.000 TYR 94 0.840 8.463 24.656 169.378 -99.200 -91.000 TRP 113 1.040 12.128 14.049 159.632 -99.200 -91.000 TRP6 113 1.020 11.275 12.374 158.193 -99.200 -91.000 TYR 114 0.840 18.988 13.900 164.487 -99.200 -91.000 PHE 116 1.000 12.822 7.642 159.736 -99.200 -91.000 TRP 134 1.040 2.128 21.241 156.118 -99.200 -91.000 TRP6 134 1.020 3.250 19.166 156.358 -99.200 -91.000 TRP 140 1.040 -4.477 32.350 158.599 -99.200 -91.000 TRP6 140 1.020 -5.784 34.317 158.720 -99.200 -91.000 HIS 141 0.900 -9.463 24.600 153.996 -99.200 -91.000 TYR 142 0.840 -9.469 22.076 157.581 -99.200 -91.000 PHE 143 1.000 -10.394 25.958 163.404 -99.200 -91.000 PHE 148 1.000 -13.044 28.722 166.574 -99.200 -91.000 PHE 156 1.000 -0.762 27.088 166.948 -99.200 -91.000 TYR 161 0.840 8.424 35.321 172.210 -99.200 -91.000 TYR 169 0.840 14.198 31.183 179.602 -99.200 -91.000 PHE 192 1.000 26.963 20.479 187.500 -99.200 -91.000 PHE 195 1.000 22.133 21.536 186.804 -99.200 -91.000 TYR 200 0.840 12.815 20.877 186.569 -99.200 -91.000 TYR 206 0.840 8.218 31.374 180.674 -99.200 -91.000 PHE 210 1.000 3.256 29.640 178.923 -99.200 -91.000 TYR 211 0.840 4.545 21.384 173.646 -99.200 -91.000 TYR 213 0.840 -0.798 18.862 180.676 -99.200 -91.000 PHE 222 1.000 -9.741 30.822 172.780 -99.200 -91.000 HIS 240 0.900 1.354 28.262 183.145 -99.200 -91.000 TYR 245 0.840 2.888 14.307 188.283 -99.200 -91.000 PHE 246 1.000 3.589 15.318 179.478 -99.200 -91.000 PHE 256 1.000 16.228 6.413 188.010 -99.200 -91.000 TRP 276 1.040 11.868 16.947 190.081 -99.200 -91.000 TRP6 276 1.020 11.951 14.835 191.139 -99.200 -91.000 PHE 281 1.000 23.143 13.452 193.607 -99.200 -91.000 PHE 293 1.000 25.164 15.774 189.470 -99.200 -91.000 TYR 297 0.840 24.111 15.674 185.075 -99.200 -91.000 TYR 312 0.840 20.516 11.322 188.805 -99.200 -91.000 PHE 321 1.000 7.463 11.085 190.454 -99.200 -91.000 TYR 324 0.840 6.611 17.551 191.660 -99.200 -91.000 PHE 346 1.000 -11.572 23.924 181.309 -99.200 -91.000 TRP 354 1.040 -4.232 14.739 188.737 -99.200 -91.000 TRP6 354 1.020 -1.901 15.131 188.705 -99.200 -91.000 HIS 358 0.900 -1.368 10.218 189.927 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3id0A1 MET 1 HA 0.02 -0.04 0.23 -0.75 4.52 3.98 3id0A1 MET 1 HB2 0.03 0.12 0.06 -0.04 2.15 2.32 3id0A1 MET 1 HB3 0.03 -0.14 0.01 -0.04 2.03 1.90 3id0A1 MET 1 HG2 0.01 -0.27 0.02 -0.04 2.63 2.34 3id0A1 MET 1 HG3 0.01 0.07 0.07 -0.04 2.56 2.67 3id0A1 MET 1 HE3 -0.00 0.03 0.01 -0.04 2.10 2.09 3id0A1 ALA 2 H 0.02 0.15 0.12 -0.55 8.40 8.14 3id0A1 ALA 2 HA 0.03 0.15 0.44 -0.75 4.34 4.21 3id0A1 ALA 2 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 3id0A1 SER 3 H 0.02 0.11 -0.07 -0.55 8.46 7.97 3id0A1 SER 3 HA 0.04 0.10 0.44 -0.75 4.49 4.31 3id0A1 SER 3 HB2 0.00 0.02 0.08 -0.04 3.95 4.01 3id0A1 SER 3 HB3 -0.01 0.04 0.00 -0.04 3.93 3.93 3id0A1 MET 4 H 0.04 0.16 -0.29 -0.55 8.47 7.83 3id0A1 MET 4 HA 0.07 0.04 0.45 -0.75 4.52 4.33 3id0A1 MET 4 HB2 0.06 -0.03 0.06 -0.04 2.15 2.20 3id0A1 MET 4 HB3 0.07 0.19 -0.00 -0.04 2.03 2.25 3id0A1 GLU 5 H 0.06 0.30 -0.32 -0.55 8.60 8.10 3id0A1 GLU 5 HA 0.06 0.08 0.55 -0.75 4.29 4.24 3id0A1 GLU 5 HB2 0.05 0.13 0.11 -0.04 2.09 2.34 3id0A1 GLU 5 HB3 0.04 -0.03 0.01 -0.04 1.99 1.97 3id0A1 GLU 5 HG2 0.05 0.07 0.00 -0.04 2.34 2.43 3id0A1 GLU 5 HG3 0.04 0.01 0.01 -0.04 2.34 2.36 3id0A1 ARG 6 H 0.08 0.30 -0.21 -0.55 8.46 8.07 3id0A1 ARG 6 HA 0.07 0.08 0.54 -0.75 4.34 4.28 3id0A1 ARG 6 HB2 0.09 0.10 0.13 -0.04 1.90 2.18 3id0A1 ARG 6 HB3 0.08 -0.02 0.02 -0.04 1.80 1.84 3id0A1 ARG 6 HG2 0.05 -0.02 0.00 -0.04 1.67 1.66 3id0A1 ARG 6 HG3 0.05 0.25 0.08 -0.04 1.67 2.01 3id0A1 ARG 6 HD2 0.05 -0.01 -0.02 -0.04 3.22 3.20 3id0A1 ARG 6 HD3 0.04 -0.01 -0.04 -0.04 3.22 3.17 3id0A1 PHE 7 H 0.23 0.45 -0.08 -0.55 8.34 8.39 3id0A1 PHE 7 HA 0.12 0.04 0.53 -0.75 4.62 4.56 3id0A1 PHE 7 HB2 -0.01 0.03 0.09 -0.04 3.15 3.21 3id0A1 PHE 7 HB3 -0.02 0.13 0.14 -0.04 3.06 3.26 3id0A1 PHE 7 HD2 -0.17 0.04 -0.00 -0.04 7.28 7.10 3id0A1 PHE 7 HE2 -0.80 0.05 0.08 -0.04 7.38 6.66 3id0A1 PHE 7 HZ -1.38 -0.04 -0.25 -0.04 7.32 5.62 3id0A1 LEU 8 H 0.16 0.40 -0.29 -0.55 8.37 8.09 3id0A1 LEU 8 HA 0.15 0.01 0.36 -0.75 4.35 4.12 3id0A1 LEU 8 HB2 0.06 0.30 0.21 -0.04 1.64 2.17 3id0A1 LEU 8 HB3 0.03 0.06 0.00 -0.04 1.64 1.70 3id0A1 LEU 8 HG -0.03 -0.05 0.06 -0.04 1.64 1.58 3id0A1 LEU 8 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 3id0A1 LEU 8 HD23 -0.04 -0.02 0.03 -0.04 0.89 0.82 3id0A1 SER 9 H 0.05 0.27 -0.63 -0.55 8.46 7.61 3id0A1 SER 9 HA -0.01 0.06 0.57 -0.75 4.49 4.35 3id0A1 SER 9 HB2 0.01 -0.06 0.08 -0.04 3.95 3.94 3id0A1 SER 9 HB3 0.03 0.14 0.14 -0.04 3.93 4.19 3id0A1 VAL 10 H -0.03 0.39 -0.19 -0.55 8.24 7.87 3id0A1 VAL 10 HA -0.13 0.06 0.58 -0.75 4.13 3.88 3id0A1 VAL 10 HB -0.03 0.19 0.13 -0.04 2.12 2.36 3id0A1 VAL 10 HG13 -0.32 -0.02 -0.09 -0.04 0.97 0.49 3id0A1 VAL 10 HG23 -0.10 0.04 0.07 -0.04 0.95 0.92 3id0A1 TYR 11 H -0.35 0.31 -0.23 -0.55 8.29 7.47 3id0A1 TYR 11 HA -1.17 0.03 0.49 -0.75 4.56 3.16 3id0A1 TYR 11 HB2 -2.30 0.01 0.09 -0.04 3.06 0.82 3id0A1 TYR 11 HB3 -0.63 0.31 0.14 -0.04 2.98 2.75 3id0A1 TYR 11 HD2 -0.96 0.02 -0.10 -0.04 7.15 6.07 3id0A1 TYR 11 HE2 -0.22 0.02 -0.09 -0.04 6.85 6.52 3id0A1 ASP 12 H -0.15 0.36 -0.25 -0.55 8.40 7.81 3id0A1 ASP 12 HA -0.26 0.03 0.41 -0.75 4.63 4.05 3id0A1 ASP 12 HB2 -0.07 0.17 0.08 -0.04 2.71 2.84 3id0A1 ASP 12 HB3 -0.07 -0.03 0.05 -0.04 2.70 2.60 3id0A1 GLU 13 H -0.18 0.32 -0.33 -0.55 8.60 7.87 3id0A1 GLU 13 HA -0.07 0.03 0.54 -0.75 4.29 4.04 3id0A1 GLU 13 HB2 -0.05 0.10 0.17 -0.04 2.09 2.27 3id0A1 GLU 13 HB3 -0.11 0.11 0.13 -0.04 1.99 2.09 3id0A1 GLU 13 HG2 0.04 -0.04 0.04 -0.04 2.34 2.34 3id0A1 GLU 13 HG3 0.02 -0.01 0.05 -0.04 2.34 2.36 3id0A1 VAL 14 H -0.34 0.57 -0.15 -0.55 8.24 7.77 3id0A1 VAL 14 HA -0.03 0.03 0.56 -0.75 4.13 3.92 3id0A1 VAL 14 HB -0.57 0.09 0.24 -0.04 2.12 1.84 3id0A1 VAL 14 HG13 -0.47 -0.02 -0.14 -0.04 0.97 0.30 3id0A1 VAL 14 HG23 -0.32 0.01 0.01 -0.04 0.95 0.61 3id0A1 GLN 15 H -0.57 0.81 0.03 -0.55 8.47 8.20 3id0A1 GLN 15 HA -0.51 0.01 0.40 -0.75 4.36 3.50 3id0A1 GLN 15 HB2 -0.92 0.03 0.07 -0.04 2.15 1.28 3id0A1 GLN 15 HB3 -0.48 0.05 0.13 -0.04 2.02 1.68 3id0A1 GLN 15 HG2 -0.25 -0.01 -0.23 -0.04 2.40 1.87 3id0A1 GLN 15 HG3 -0.36 -0.04 0.01 -0.04 2.39 1.97 3id0A1 GLN 15 HE21 0.07 0.02 -0.02 -0.04 6.97 7.01 3id0A1 GLN 15 HE22 -0.26 -0.03 -0.02 -0.04 7.69 7.35 3id0A1 ALA 16 H -0.21 0.54 -0.22 -0.55 8.40 7.96 3id0A1 ALA 16 HA -0.13 0.01 0.44 -0.75 4.34 3.91 3id0A1 ALA 16 HB3 -0.07 0.03 0.10 -0.04 1.41 1.43 3id0A1 PHE 17 H 0.01 0.42 -0.29 -0.55 8.34 7.93 3id0A1 PHE 17 HA -0.14 0.03 0.50 -0.75 4.62 4.25 3id0A1 PHE 17 HB2 -0.15 0.01 0.12 -0.04 3.15 3.09 3id0A1 PHE 17 HB3 -0.17 0.15 0.20 -0.04 3.06 3.20 3id0A1 PHE 17 HD2 -0.28 0.02 -0.02 -0.04 7.28 6.97 3id0A1 PHE 17 HE2 -0.30 -0.00 -0.10 -0.04 7.38 6.94 3id0A1 PHE 17 HZ -0.29 0.02 -0.06 -0.04 7.32 6.96 3id0A1 LEU 18 H -0.26 0.61 -0.10 -0.55 8.37 8.08 3id0A1 LEU 18 HA -0.65 0.01 0.43 -0.75 4.35 3.39 3id0A1 LEU 18 HB2 -0.53 0.19 0.18 -0.04 1.64 1.44 3id0A1 LEU 18 HB3 -0.69 -0.01 -0.06 -0.04 1.64 0.84 3id0A1 LEU 18 HG -1.01 -0.03 0.01 -0.04 1.64 0.57 3id0A1 LEU 18 HD13 -0.19 -0.01 -0.02 -0.04 0.93 0.67 3id0A1 LEU 18 HD23 -0.75 0.01 -0.07 -0.04 0.89 0.04 3id0A1 LEU 19 H -0.26 0.49 -0.27 -0.55 8.37 7.78 3id0A1 LEU 19 HA -0.12 0.06 0.57 -0.75 4.35 4.11 3id0A1 LEU 19 HB2 -0.13 0.10 0.08 -0.04 1.64 1.65 3id0A1 LEU 19 HB3 -0.07 -0.07 0.02 -0.04 1.64 1.48 3id0A1 LEU 19 HG -0.23 0.19 0.02 -0.04 1.64 1.57 3id0A1 LEU 19 HD13 -0.08 -0.02 -0.05 -0.04 0.93 0.74 3id0A1 LEU 19 HD23 -0.06 -0.02 -0.10 -0.04 0.89 0.67 3id0A1 ASP 20 H -0.19 0.43 -0.18 -0.55 8.40 7.92 3id0A1 ASP 20 HA -0.06 0.06 0.62 -0.75 4.63 4.49 3id0A1 ASP 20 HB2 -0.10 0.11 0.18 -0.04 2.71 2.85 3id0A1 ASP 20 HB3 -0.05 -0.05 0.03 -0.04 2.70 2.59 3id0A1 GLN 21 H -0.33 0.51 -0.15 -0.55 8.47 7.96 3id0A1 GLN 21 HA -0.09 0.03 0.45 -0.75 4.36 4.00 3id0A1 GLN 21 HB2 -0.70 0.11 0.12 -0.04 2.15 1.64 3id0A1 GLN 21 HB3 -0.36 0.11 0.10 -0.04 2.02 1.83 3id0A1 GLN 21 HG2 0.25 -0.04 -0.19 -0.04 2.40 2.38 3id0A1 GLN 21 HG3 -0.04 -0.01 0.00 -0.04 2.39 2.30 3id0A1 GLN 21 HE21 0.10 -0.01 -0.05 -0.04 6.97 6.97 3id0A1 GLN 21 HE22 0.07 -0.00 -0.03 -0.04 7.69 7.68 3id0A1 LEU 22 H -0.08 0.37 -0.28 -0.55 8.37 7.83 3id0A1 LEU 22 HA 0.23 0.04 0.40 -0.75 4.35 4.26 3id0A1 LEU 22 HB2 -0.01 0.12 0.12 -0.04 1.64 1.83 3id0A1 LEU 22 HB3 0.05 -0.06 -0.08 -0.04 1.64 1.50 3id0A1 LEU 22 HG -0.05 0.09 0.07 -0.04 1.64 1.71 3id0A1 LEU 22 HD13 0.13 -0.01 -0.03 -0.04 0.93 0.98 3id0A1 LEU 22 HD23 -0.10 -0.02 -0.01 -0.04 0.89 0.73 3id0A1 GLN 23 H -0.00 0.36 -0.36 -0.55 8.47 7.93 3id0A1 GLN 23 HA 0.03 0.06 0.43 -0.75 4.36 4.12 3id0A1 GLN 23 HB2 -0.00 0.02 0.10 -0.04 2.15 2.23 3id0A1 GLN 23 HB3 -0.01 0.09 0.17 -0.04 2.02 2.23 3id0A1 GLN 23 HG2 -0.00 0.01 -0.16 -0.04 2.40 2.21 3id0A1 GLN 23 HG3 0.00 0.01 0.02 -0.04 2.39 2.38 3id0A1 GLN 23 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 3id0A1 GLN 23 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.61 3id0A1 SER 24 H -0.01 0.55 -0.09 -0.55 8.46 8.37 3id0A1 SER 24 HA -0.01 0.07 0.42 -0.75 4.49 4.21 3id0A1 SER 24 HB2 -0.02 -0.05 0.07 -0.04 3.95 3.91 3id0A1 SER 24 HB3 -0.02 0.05 0.12 -0.04 3.93 4.04 3id0A1 LYS 25 H 0.00 0.61 -0.01 -0.55 8.42 8.47 3id0A1 LYS 25 HA -0.15 0.21 0.95 -0.75 4.32 4.58 3id0A1 LYS 25 HB2 -0.20 0.09 0.06 -0.04 1.87 1.78 3id0A1 LYS 25 HB3 -0.41 -0.03 0.10 -0.04 1.79 1.40 3id0A1 LYS 25 HG2 -0.11 0.01 -0.04 -0.04 1.46 1.28 3id0A1 LYS 25 HG3 -0.07 -0.07 -0.33 -0.04 1.46 0.96 3id0A1 LYS 25 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.57 3id0A1 LYS 25 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 3id0A1 LYS 25 HE2 -0.13 0.01 -0.01 -0.04 2.99 2.82 3id0A1 LYS 25 HE3 -0.07 -0.01 -0.01 -0.04 2.99 2.87 3id0A1 TYR 26 H 0.08 0.26 -0.05 -0.55 8.29 8.03 3id0A1 TYR 26 HA -0.01 0.19 0.91 -0.75 4.56 4.89 3id0A1 TYR 26 HB2 -0.00 0.02 0.16 -0.04 3.06 3.20 3id0A1 TYR 26 HB3 0.00 -0.05 0.16 -0.04 2.98 3.05 3id0A1 TYR 26 HD2 -0.02 0.05 -0.16 -0.04 7.15 6.98 3id0A1 TYR 26 HE2 -0.03 -0.03 -0.10 -0.04 6.85 6.65 3id0A1 GLU 27 H 0.03 0.13 -0.10 -0.55 8.60 8.12 3id0A1 GLU 27 HA 0.02 0.14 0.29 -0.75 4.29 3.98 3id0A1 GLU 27 HB2 0.03 0.11 -0.27 -0.04 2.09 1.92 3id0A1 GLU 27 HB3 0.01 -0.06 0.13 -0.04 1.99 2.03 3id0A1 GLU 27 HG2 -0.01 0.01 -0.04 -0.04 2.34 2.26 3id0A1 GLU 27 HG3 -0.02 -0.00 -0.26 -0.04 2.34 2.02 3id0A1 ILE 28 H 0.07 0.27 -0.31 -0.55 8.25 7.73 3id0A1 ILE 28 HA 0.04 0.03 0.43 -0.75 4.18 3.93 3id0A1 ILE 28 HB 0.07 0.07 -0.10 -0.04 1.89 1.88 3id0A1 ILE 28 HG12 0.05 -0.03 -0.08 -0.04 1.49 1.39 3id0A1 ILE 28 HG13 0.04 0.02 0.01 -0.04 1.21 1.24 3id0A1 ILE 28 HG23 0.04 -0.01 -0.37 -0.04 0.93 0.54 3id0A1 ILE 28 HD13 0.07 0.01 -0.22 -0.04 0.88 0.70 3id0A1 ASP 29 H 0.03 0.07 0.19 -0.55 8.40 8.13 3id0A1 ASP 29 HA 0.02 0.28 0.77 -0.75 4.63 4.94 3id0A1 ASP 29 HB2 0.02 0.01 0.13 -0.04 2.71 2.82 3id0A1 ASP 29 HB3 0.01 0.14 0.12 -0.04 2.70 2.93 3id0A1 PRO 30 HA 0.02 0.10 0.30 -0.51 4.44 4.36 3id0A1 PRO 30 HB2 0.02 -0.02 0.09 -0.04 2.28 2.34 3id0A1 PRO 30 HB3 0.02 0.07 0.08 -0.04 2.02 2.15 3id0A1 PRO 30 HG2 0.01 0.06 0.10 -0.04 2.03 2.17 3id0A1 PRO 30 HG3 0.01 0.10 0.11 -0.04 2.03 2.21 3id0A1 PRO 30 HD2 0.02 0.09 0.22 -0.04 3.68 3.97 3id0A1 PRO 30 HD3 0.01 0.26 0.25 -0.04 3.65 4.14 3id0A1 ASN 31 H 0.03 0.14 -0.15 -0.55 8.53 8.00 3id0A1 ASN 31 HA 0.06 0.10 0.49 -0.75 4.76 4.65 3id0A1 ASN 31 HB2 0.03 -0.01 0.08 -0.04 2.88 2.94 3id0A1 ASN 31 HB3 0.05 0.06 -0.03 -0.04 2.79 2.83 3id0A1 ASN 31 HD21 0.03 0.05 0.01 -0.04 7.03 7.07 3id0A1 ASN 31 HD22 0.02 -0.02 0.03 -0.04 7.74 7.73 3id0A1 ARG 32 H 0.04 0.21 -0.10 -0.55 8.46 8.05 3id0A1 ARG 32 HA 0.09 0.09 0.64 -0.75 4.34 4.41 3id0A1 ARG 32 HB2 0.04 0.02 0.14 -0.04 1.90 2.06 3id0A1 ARG 32 HB3 0.04 0.03 0.04 -0.04 1.80 1.87 3id0A1 ARG 32 HG2 -0.04 0.03 0.02 -0.04 1.67 1.64 3id0A1 ARG 32 HG3 0.00 -0.05 0.05 -0.04 1.67 1.63 3id0A1 ARG 32 HD2 -0.01 0.00 0.05 -0.04 3.22 3.22 3id0A1 ARG 32 HD3 -0.03 0.03 0.03 -0.04 3.22 3.20 3id0A1 ALA 33 H 0.06 0.52 -0.16 -0.55 8.40 8.28 3id0A1 ALA 33 HA 0.08 0.04 0.50 -0.75 4.34 4.21 3id0A1 ALA 33 HB3 0.03 0.04 -0.03 -0.04 1.41 1.41 3id0A1 ARG 34 H 0.08 0.58 -0.09 -0.55 8.46 8.48 3id0A1 ARG 34 HA 0.05 0.01 0.45 -0.75 4.34 4.10 3id0A1 ARG 34 HB2 0.06 0.04 0.11 -0.04 1.90 2.06 3id0A1 ARG 34 HB3 0.09 0.13 0.19 -0.04 1.80 2.17 3id0A1 ARG 34 HG2 0.08 -0.03 -0.17 -0.04 1.67 1.51 3id0A1 ARG 34 HG3 0.05 -0.02 0.02 -0.04 1.67 1.68 3id0A1 ARG 34 HD2 0.05 -0.02 -0.01 -0.04 3.22 3.20 3id0A1 ARG 34 HD3 0.08 0.02 0.01 -0.04 3.22 3.28 3id0A1 TYR 35 H 0.23 0.47 -0.18 -0.55 8.29 8.26 3id0A1 TYR 35 HA 0.12 0.01 0.40 -0.75 4.56 4.33 3id0A1 TYR 35 HB2 0.08 0.04 0.16 -0.04 3.06 3.30 3id0A1 TYR 35 HB3 0.08 0.09 0.23 -0.04 2.98 3.35 3id0A1 TYR 35 HD2 0.12 0.01 -0.07 -0.04 7.15 7.16 3id0A1 TYR 35 HE2 0.12 0.06 -0.05 -0.04 6.85 6.95 3id0A1 LEU 36 H 0.29 0.54 -0.09 -0.55 8.37 8.57 3id0A1 LEU 36 HA 0.13 0.00 0.43 -0.75 4.35 4.15 3id0A1 LEU 36 HB2 0.22 0.10 0.10 -0.04 1.64 2.02 3id0A1 LEU 36 HB3 0.47 -0.04 0.00 -0.04 1.64 2.04 3id0A1 LEU 36 HG 0.31 0.12 0.09 -0.04 1.64 2.12 3id0A1 LEU 36 HD13 0.22 -0.01 -0.03 -0.04 0.93 1.07 3id0A1 LEU 36 HD23 0.21 -0.01 -0.02 -0.04 0.89 1.03 3id0A1 ARG 37 H 0.07 0.53 -0.25 -0.55 8.46 8.26 3id0A1 ARG 37 HA -0.05 -0.01 0.50 -0.75 4.34 4.03 3id0A1 ARG 37 HB2 -0.01 0.08 0.11 -0.04 1.90 2.03 3id0A1 ARG 37 HB3 0.01 0.14 0.16 -0.04 1.80 2.07 3id0A1 ARG 37 HG2 -0.05 -0.07 0.03 -0.04 1.67 1.53 3id0A1 ARG 37 HG3 -0.05 -0.02 -0.02 -0.04 1.67 1.54 3id0A1 ARG 37 HD2 0.00 0.02 -0.32 -0.04 3.22 2.88 3id0A1 ARG 37 HD3 -0.00 -0.03 -0.08 -0.04 3.22 3.06 3id0A1 ILE 38 H -0.00 0.63 -0.06 -0.55 8.25 8.27 3id0A1 ILE 38 HA -0.02 -0.01 0.48 -0.75 4.18 3.88 3id0A1 ILE 38 HB -0.01 0.16 0.16 -0.04 1.89 2.15 3id0A1 ILE 38 HG12 0.05 -0.05 0.02 -0.04 1.49 1.47 3id0A1 ILE 38 HG13 0.04 0.11 0.08 -0.04 1.21 1.39 3id0A1 ILE 38 HG23 0.09 -0.02 -0.08 -0.04 0.93 0.88 3id0A1 ILE 38 HD13 0.09 -0.03 -0.07 -0.04 0.88 0.83 3id0A1 MET 39 H -0.22 0.64 -0.05 -0.55 8.47 8.29 3id0A1 MET 39 HA -1.40 0.01 0.39 -0.75 4.52 2.76 3id0A1 MET 39 HB2 -0.46 0.03 0.05 -0.04 2.15 1.73 3id0A1 MET 39 HB3 -0.19 0.06 0.15 -0.04 2.03 2.01 3id0A1 MET 39 HG2 -1.65 -0.04 -0.00 -0.04 2.63 0.89 3id0A1 MET 39 HG3 -0.23 -0.04 -0.05 -0.04 2.56 2.20 3id0A1 MET 39 HE3 -0.18 -0.01 -0.02 -0.04 2.10 1.85 3id0A1 MET 40 H -0.06 0.76 -0.15 -0.55 8.47 8.47 3id0A1 MET 40 HA -0.00 -0.01 0.41 -0.75 4.52 4.17 3id0A1 MET 40 HB2 -0.00 0.12 0.14 -0.04 2.15 2.37 3id0A1 MET 40 HB3 -0.05 0.07 0.16 -0.04 2.03 2.17 3id0A1 MET 40 HG2 -0.01 -0.05 -0.09 -0.04 2.63 2.44 3id0A1 MET 40 HG3 -0.05 -0.02 0.02 -0.04 2.56 2.47 3id0A1 MET 40 HE3 -1.12 0.02 -0.05 -0.04 2.10 0.90 3id0A1 ASP 41 H -0.06 0.65 -0.05 -0.55 8.40 8.39 3id0A1 ASP 41 HA -0.01 -0.07 0.34 -0.75 4.63 4.14 3id0A1 ASP 41 HB2 -0.02 0.09 0.18 -0.04 2.71 2.91 3id0A1 ASP 41 HB3 -0.00 -0.03 0.01 -0.04 2.70 2.63 3id0A1 THR 42 H -0.21 0.62 -0.15 -0.55 8.28 7.99 3id0A1 THR 42 HA -0.04 0.04 0.34 -0.75 4.39 3.98 3id0A1 THR 42 HB -0.52 -0.00 0.06 -0.04 4.32 3.81 3id0A1 THR 42 HG23 -0.01 -0.02 -0.05 -0.04 1.22 1.10 3id0A1 THR 43 H -0.34 0.42 -0.17 -0.55 8.28 7.64 3id0A1 THR 43 HA -0.14 0.06 0.50 -0.75 4.39 4.06 3id0A1 THR 43 HB -0.20 -0.09 0.02 -0.04 4.32 4.01 3id0A1 THR 43 HG23 -0.70 -0.02 0.01 -0.04 1.22 0.46 3id0A1 CYS 44 H -0.15 0.69 0.08 -0.55 8.50 8.57 3id0A1 CYS 44 HA -0.01 0.06 0.57 -0.75 4.58 4.45 3id0A1 CYS 44 HB2 -0.12 0.13 0.06 -0.04 2.97 2.99 3id0A1 CYS 44 HB3 0.04 -0.13 -0.02 -0.04 2.97 2.82 3id0A1 LEU 45 H -0.05 0.46 -0.03 -0.55 8.37 8.20 3id0A1 LEU 45 HA 0.27 0.03 0.85 -0.75 4.35 4.75 3id0A1 LEU 45 HB2 -0.02 0.21 0.06 -0.04 1.64 1.85 3id0A1 LEU 45 HB3 0.08 -0.13 0.13 -0.04 1.64 1.69 3id0A1 LEU 45 HG -0.34 0.00 0.03 -0.04 1.64 1.28 3id0A1 LEU 45 HD13 -0.16 -0.01 0.01 -0.04 0.93 0.73 3id0A1 LEU 45 HD23 -0.94 -0.01 -0.12 -0.04 0.89 -0.22 3id0A1 GLY 46 H 0.14 0.09 0.14 -0.55 8.43 8.26 3id0A1 GLY 46 HA2 0.03 -0.01 0.35 -0.51 4.01 3.87 3id0A1 GLY 46 HA3 -0.00 0.26 0.70 -0.51 4.01 4.45 3id0A1 GLY 47 H -0.38 0.04 -0.19 -0.55 8.43 7.36 3id0A1 GLY 47 HA2 -0.17 0.19 0.48 -0.51 4.01 4.01 3id0A1 GLY 47 HA3 -0.31 -0.05 0.30 -0.51 4.01 3.44 3id0A1 LYS 48 H -0.17 0.13 0.18 -0.55 8.42 8.01 3id0A1 LYS 48 HA 0.01 0.23 0.64 -0.75 4.32 4.43 3id0A1 LYS 48 HB2 -0.16 -0.14 0.15 -0.04 1.87 1.68 3id0A1 LYS 48 HB3 0.18 0.04 0.08 -0.04 1.79 2.04 3id0A1 LYS 48 HG2 -0.06 0.07 0.06 -0.04 1.46 1.50 3id0A1 LYS 48 HG3 -0.15 -0.00 0.11 -0.04 1.46 1.38 3id0A1 LYS 48 HD2 -0.53 -0.02 0.05 -0.04 1.69 1.16 3id0A1 LYS 48 HD3 -0.24 0.11 0.06 -0.04 1.68 1.57 3id0A1 LYS 48 HE2 -0.29 0.04 0.05 -0.04 2.99 2.75 3id0A1 LYS 48 HE3 -0.67 -0.19 0.06 -0.04 2.99 2.15 3id0A1 TYR 49 H -0.22 0.08 -0.09 -0.55 8.29 7.50 3id0A1 TYR 49 HA 0.00 0.01 0.30 -0.75 4.56 4.12 3id0A1 TYR 49 HB2 0.01 0.22 0.21 -0.04 3.06 3.46 3id0A1 TYR 49 HB3 -0.09 -0.12 0.18 -0.04 2.98 2.90 3id0A1 TYR 49 HD2 0.03 0.04 -0.11 -0.04 7.15 7.06 3id0A1 TYR 49 HE2 0.21 0.12 0.01 -0.04 6.85 7.15 3id0A1 PHE 50 H 0.31 0.08 -0.25 -0.55 8.34 7.93 3id0A1 PHE 50 HA -0.04 0.12 0.33 -0.75 4.62 4.27 3id0A1 PHE 50 HB2 -0.05 -0.06 0.09 -0.04 3.15 3.08 3id0A1 PHE 50 HB3 -0.12 0.09 -0.09 -0.04 3.06 2.90 3id0A1 PHE 50 HD2 0.04 -0.03 -0.10 -0.04 7.28 7.15 3id0A1 PHE 50 HE2 0.08 0.03 -0.16 -0.04 7.38 7.29 3id0A1 PHE 50 HZ 0.03 0.16 -0.04 -0.04 7.32 7.42 3id0A1 ARG 51 H 0.06 0.04 -0.21 -0.55 8.46 7.79 3id0A1 ARG 51 HA -0.08 0.18 0.42 -0.75 4.34 4.10 3id0A1 ARG 51 HB2 0.04 -0.08 0.07 -0.04 1.90 1.89 3id0A1 ARG 51 HB3 0.04 0.06 -0.03 -0.04 1.80 1.82 3id0A1 ARG 51 HG2 -0.13 0.18 0.15 -0.04 1.67 1.82 3id0A1 ARG 51 HG3 -0.21 -0.05 0.03 -0.04 1.67 1.40 3id0A1 ARG 51 HD2 0.24 0.05 -0.04 -0.04 3.22 3.44 3id0A1 ARG 51 HD3 -0.15 -0.01 -0.04 -0.04 3.22 2.98 3id0A1 GLY 52 H -0.08 0.04 -0.13 -0.55 8.43 7.72 3id0A1 GLY 52 HA2 -0.19 0.08 0.60 -0.51 4.01 3.99 3id0A1 GLY 52 HA3 -0.49 0.06 0.30 -0.51 4.01 3.37 3id0A1 MET 53 H -0.32 0.66 -0.09 -0.55 8.47 8.18 3id0A1 MET 53 HA -0.50 0.02 0.44 -0.75 4.52 3.72 3id0A1 MET 53 HB2 -0.20 0.12 0.03 -0.04 2.15 2.06 3id0A1 MET 53 HB3 -0.21 -0.07 0.06 -0.04 2.03 1.76 3id0A1 MET 53 HG2 -0.24 0.16 0.07 -0.04 2.63 2.57 3id0A1 MET 53 HG3 -0.10 0.02 -0.02 -0.04 2.56 2.42 3id0A1 MET 53 HE3 -0.10 -0.01 -0.17 -0.04 2.10 1.78 3id0A1 THR 54 H -0.17 0.32 -0.48 -0.55 8.28 7.41 3id0A1 THR 54 HA -0.11 0.05 0.57 -0.75 4.39 4.15 3id0A1 THR 54 HB -0.07 0.14 0.12 -0.04 4.32 4.47 3id0A1 THR 54 HG23 -0.01 -0.01 -0.19 -0.04 1.22 0.97 3id0A1 VAL 55 H -0.10 0.36 -0.09 -0.55 8.24 7.86 3id0A1 VAL 55 HA -0.01 0.09 0.52 -0.75 4.13 3.97 3id0A1 VAL 55 HB 0.00 0.03 0.11 -0.04 2.12 2.22 3id0A1 VAL 55 HG13 -0.04 0.14 0.12 -0.04 0.97 1.14 3id0A1 VAL 55 HG23 0.01 -0.00 -0.12 -0.04 0.95 0.80 3id0A1 VAL 56 H -0.15 0.21 -0.43 -0.55 8.24 7.31 3id0A1 VAL 56 HA -0.03 0.08 0.52 -0.75 4.13 3.94 3id0A1 VAL 56 HB -0.18 0.10 0.10 -0.04 2.12 2.09 3id0A1 VAL 56 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.79 3id0A1 VAL 56 HG23 -0.20 0.06 -0.07 -0.04 0.95 0.70 3id0A1 ASN 57 H -0.09 0.49 -0.07 -0.55 8.53 8.32 3id0A1 ASN 57 HA -0.04 0.03 0.56 -0.75 4.76 4.56 3id0A1 ASN 57 HB2 -0.07 -0.04 0.09 -0.04 2.88 2.83 3id0A1 ASN 57 HB3 -0.09 0.12 0.13 -0.04 2.79 2.90 3id0A1 ASN 57 HD21 -0.11 -0.02 0.00 -0.04 7.03 6.86 3id0A1 ASN 57 HD22 -0.12 0.19 0.11 -0.04 7.74 7.88 3id0A1 VAL 58 H -0.00 0.50 -0.21 -0.55 8.24 7.98 3id0A1 VAL 58 HA 0.08 0.05 0.65 -0.75 4.13 4.15 3id0A1 VAL 58 HB 0.10 0.06 0.13 -0.04 2.12 2.37 3id0A1 VAL 58 HG13 0.46 0.02 -0.21 -0.04 0.97 1.20 3id0A1 VAL 58 HG23 0.08 0.04 0.03 -0.04 0.95 1.06 3id0A1 ALA 59 H 0.06 0.34 -0.25 -0.55 8.40 8.00 3id0A1 ALA 59 HA 0.17 0.05 0.38 -0.75 4.34 4.19 3id0A1 ALA 59 HB3 0.02 0.05 0.12 -0.04 1.41 1.55 3id0A1 GLU 60 H 0.03 0.63 -0.01 -0.55 8.60 8.70 3id0A1 GLU 60 HA 0.04 0.02 0.40 -0.75 4.29 3.99 3id0A1 GLU 60 HB2 -0.01 0.03 0.12 -0.04 2.09 2.19 3id0A1 GLU 60 HB3 -0.00 -0.01 -0.07 -0.04 1.99 1.87 3id0A1 GLU 60 HG2 0.01 -0.03 0.02 -0.04 2.34 2.30 3id0A1 GLU 60 HG3 0.01 0.09 0.03 -0.04 2.34 2.43 3id0A1 GLY 61 H 0.01 0.35 -0.45 -0.55 8.43 7.78 3id0A1 GLY 61 HA2 -0.07 -0.01 0.39 -0.51 4.01 3.81 3id0A1 GLY 61 HA3 -0.14 0.13 0.25 -0.51 4.01 3.75 3id0A1 PHE 62 H 0.17 0.38 -0.25 -0.55 8.34 8.08 3id0A1 PHE 62 HA 0.03 0.01 0.40 -0.75 4.62 4.31 3id0A1 PHE 62 HB2 0.02 0.14 0.09 -0.04 3.15 3.36 3id0A1 PHE 62 HB3 0.04 0.01 -0.04 -0.04 3.06 3.03 3id0A1 PHE 62 HD2 0.03 0.16 -0.02 -0.04 7.28 7.40 3id0A1 PHE 62 HE2 0.04 -0.01 -0.07 -0.04 7.38 7.30 3id0A1 PHE 62 HZ -0.10 -0.04 -0.06 -0.04 7.32 7.08 3id0A1 LEU 63 H 0.14 0.42 -0.17 -0.55 8.37 8.21 3id0A1 LEU 63 HA 0.17 0.04 0.38 -0.75 4.35 4.17 3id0A1 LEU 63 HB2 0.05 0.08 0.15 -0.04 1.64 1.89 3id0A1 LEU 63 HB3 0.05 -0.06 0.01 -0.04 1.64 1.61 3id0A1 LEU 63 HG 0.03 0.16 -0.04 -0.04 1.64 1.75 3id0A1 LEU 63 HD13 -0.00 -0.04 -0.02 -0.04 0.93 0.83 3id0A1 LEU 63 HD23 -0.11 -0.02 -0.02 -0.04 0.89 0.70 3id0A1 ALA 64 H 0.04 0.43 -0.33 -0.55 8.40 7.99 3id0A1 ALA 64 HA 0.03 0.03 0.54 -0.75 4.34 4.19 3id0A1 ALA 64 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 3id0A1 VAL 65 H 0.06 0.36 -0.36 -0.55 8.24 7.75 3id0A1 VAL 65 HA 0.02 0.16 0.89 -0.75 4.13 4.45 3id0A1 VAL 65 HB 0.02 -0.05 0.21 -0.04 2.12 2.25 3id0A1 VAL 65 HG13 -0.02 -0.02 -0.09 -0.04 0.97 0.80 3id0A1 VAL 65 HG23 0.01 0.02 0.06 -0.04 0.95 1.00 3id0A1 THR 66 H 0.09 0.37 -0.29 -0.55 8.28 7.89 3id0A1 THR 66 HA 0.02 0.06 0.80 -0.75 4.39 4.52 3id0A1 THR 66 HB 0.26 -0.03 -0.08 -0.04 4.32 4.43 3id0A1 THR 66 HG23 -0.10 0.02 -0.03 -0.04 1.22 1.06 3id0A1 GLN 67 H -0.08 0.12 0.12 -0.55 8.47 8.09 3id0A1 GLN 67 HA -0.01 0.09 0.64 -0.75 4.36 4.32 3id0A1 GLN 67 HB2 -0.03 0.02 0.09 -0.04 2.15 2.19 3id0A1 GLN 67 HB3 -0.08 -0.01 0.17 -0.04 2.02 2.06 3id0A1 GLN 67 HG2 -0.03 -0.01 -0.02 -0.04 2.40 2.30 3id0A1 GLN 67 HG3 -0.06 -0.04 -0.24 -0.04 2.39 2.01 3id0A1 GLN 67 HE21 0.01 0.00 -0.06 -0.04 6.97 6.88 3id0A1 GLN 67 HE22 -0.00 -0.08 -0.18 -0.04 7.69 7.39 3id0A1 HIS 68 H 0.07 0.32 0.26 -0.55 8.41 8.51 3id0A1 HIS 68 HA 0.02 0.08 0.69 -0.75 4.63 4.66 3id0A1 HIS 68 HB2 0.03 0.08 -0.00 -0.04 3.26 3.33 3id0A1 HIS 68 HB3 0.02 -0.11 0.00 -0.04 3.20 3.08 3id0A1 HIS 68 HD2 0.04 0.14 -0.26 -0.04 6.97 6.84 3id0A1 HIS 68 HE1 0.01 0.01 -0.01 -0.04 7.75 7.72 3id0A1 ASP 69 H 0.11 0.13 0.15 -0.55 8.40 8.25 3id0A1 ASP 69 HA 0.05 0.17 0.66 -0.75 4.63 4.75 3id0A1 ASP 69 HB2 0.06 -0.02 0.16 -0.04 2.71 2.86 3id0A1 ASP 69 HB3 0.04 -0.12 0.12 -0.04 2.70 2.70 3id0A1 GLU 70 H 0.04 0.20 0.20 -0.55 8.60 8.48 3id0A1 GLU 70 HA 0.04 0.16 0.41 -0.75 4.29 4.13 3id0A1 GLU 70 HB2 0.03 0.05 0.18 -0.04 2.09 2.31 3id0A1 GLU 70 HB3 0.02 -0.02 0.12 -0.04 1.99 2.07 3id0A1 GLU 70 HG2 0.02 0.03 0.01 -0.04 2.34 2.36 3id0A1 GLU 70 HG3 0.02 -0.02 -0.03 -0.04 2.34 2.28 3id0A1 ALA 71 H 0.03 0.07 -0.13 -0.55 8.40 7.82 3id0A1 ALA 71 HA 0.02 0.12 0.42 -0.75 4.34 4.14 3id0A1 ALA 71 HB3 0.02 0.03 0.05 -0.04 1.41 1.46 3id0A1 THR 72 H 0.04 0.08 -0.31 -0.55 8.28 7.55 3id0A1 THR 72 HA 0.01 0.09 0.50 -0.75 4.39 4.24 3id0A1 THR 72 HB 0.10 0.05 0.11 -0.04 4.32 4.54 3id0A1 THR 72 HG23 0.03 0.03 -0.01 -0.04 1.22 1.23 3id0A1 LYS 73 H 0.02 0.61 -0.05 -0.55 8.42 8.44 3id0A1 LYS 73 HA -0.10 0.06 0.43 -0.75 4.32 3.96 3id0A1 LYS 73 HB2 0.03 0.07 0.15 -0.04 1.87 2.08 3id0A1 LYS 73 HB3 0.02 -0.02 -0.01 -0.04 1.79 1.73 3id0A1 LYS 73 HG2 0.04 0.03 0.04 -0.04 1.46 1.53 3id0A1 LYS 73 HG3 0.09 -0.03 -0.03 -0.04 1.46 1.44 3id0A1 LYS 73 HD2 0.07 -0.00 -0.13 -0.04 1.69 1.59 3id0A1 LYS 73 HD3 0.04 -0.06 -0.01 -0.04 1.68 1.61 3id0A1 LYS 73 HE2 0.06 -0.06 0.04 -0.04 2.99 2.99 3id0A1 LYS 73 HE3 0.06 0.01 0.02 -0.04 2.99 3.04 3id0A1 GLU 74 H 0.02 0.45 -0.32 -0.55 8.60 8.20 3id0A1 GLU 74 HA 0.04 0.02 0.38 -0.75 4.29 3.97 3id0A1 GLU 74 HB2 0.02 0.09 0.17 -0.04 2.09 2.32 3id0A1 GLU 74 HB3 0.03 -0.04 -0.02 -0.04 1.99 1.92 3id0A1 GLU 74 HG2 0.03 -0.04 0.03 -0.04 2.34 2.32 3id0A1 GLU 74 HG3 0.02 0.16 0.05 -0.04 2.34 2.53 3id0A1 ARG 75 H 0.02 0.43 -0.12 -0.55 8.46 8.24 3id0A1 ARG 75 HA 0.07 0.01 0.52 -0.75 4.34 4.19 3id0A1 ARG 75 HB2 0.02 0.06 0.17 -0.04 1.90 2.11 3id0A1 ARG 75 HB3 0.03 0.06 0.18 -0.04 1.80 2.03 3id0A1 ARG 75 HG2 0.11 -0.05 0.03 -0.04 1.67 1.72 3id0A1 ARG 75 HG3 0.04 -0.01 0.06 -0.04 1.67 1.72 3id0A1 ARG 75 HD2 0.07 -0.00 -0.00 -0.04 3.22 3.24 3id0A1 ARG 75 HD3 0.04 -0.02 0.01 -0.04 3.22 3.20 3id0A1 ILE 76 H -0.00 0.65 -0.06 -0.55 8.25 8.29 3id0A1 ILE 76 HA 0.03 0.06 0.53 -0.75 4.18 4.04 3id0A1 ILE 76 HB -0.09 0.08 0.11 -0.04 1.89 1.95 3id0A1 ILE 76 HG12 -0.06 0.07 0.06 -0.04 1.49 1.53 3id0A1 ILE 76 HG13 -0.09 0.08 0.08 -0.04 1.21 1.24 3id0A1 ILE 76 HG23 -0.06 0.03 -0.16 -0.04 0.93 0.69 3id0A1 ILE 76 HD13 -0.39 -0.02 -0.05 -0.04 0.88 0.38 3id0A1 LEU 77 H 0.03 0.49 -0.14 -0.55 8.37 8.21 3id0A1 LEU 77 HA 0.05 0.02 0.47 -0.75 4.35 4.13 3id0A1 LEU 77 HB2 0.05 0.18 0.19 -0.04 1.64 2.01 3id0A1 LEU 77 HB3 0.08 -0.02 -0.06 -0.04 1.64 1.60 3id0A1 LEU 77 HG 0.05 -0.06 -0.00 -0.04 1.64 1.58 3id0A1 LEU 77 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 3id0A1 LEU 77 HD23 0.03 0.01 -0.06 -0.04 0.89 0.84 3id0A1 HIS 78 H 0.17 0.50 -0.15 -0.55 8.41 8.38 3id0A1 HIS 78 HA 0.06 0.00 0.50 -0.75 4.63 4.44 3id0A1 HIS 78 HB2 0.04 0.12 0.18 -0.04 3.26 3.55 3id0A1 HIS 78 HB3 0.06 0.11 0.18 -0.04 3.20 3.51 3id0A1 HIS 78 HD2 -0.00 0.00 0.03 -0.04 6.97 6.95 3id0A1 HIS 78 HE1 -0.29 0.01 -0.01 -0.04 7.75 7.41 3id0A1 ASP 79 H 0.21 0.73 -0.06 -0.55 8.40 8.72 3id0A1 ASP 79 HA 0.45 -0.02 0.49 -0.75 4.63 4.79 3id0A1 ASP 79 HB2 0.11 0.15 0.26 -0.04 2.71 3.19 3id0A1 ASP 79 HB3 0.05 -0.08 0.03 -0.04 2.70 2.66 3id0A1 ALA 80 H 0.08 0.55 -0.29 -0.55 8.40 8.19 3id0A1 ALA 80 HA 0.04 -0.00 0.36 -0.75 4.34 3.98 3id0A1 ALA 80 HB3 0.02 0.05 0.06 -0.04 1.41 1.50 3id0A1 CYS 81 H 0.09 0.41 -0.36 -0.55 8.50 8.10 3id0A1 CYS 81 HA 0.46 0.03 0.55 -0.75 4.58 4.86 3id0A1 CYS 81 HB2 -0.06 0.19 0.23 -0.04 2.97 3.29 3id0A1 CYS 81 HB3 0.16 -0.07 0.07 -0.04 2.97 3.09 3id0A1 VAL 82 H 0.03 0.52 0.02 -0.55 8.24 8.26 3id0A1 VAL 82 HA 0.05 0.00 0.51 -0.75 4.13 3.94 3id0A1 VAL 82 HB 0.08 0.09 0.15 -0.04 2.12 2.41 3id0A1 VAL 82 HG13 -0.33 -0.01 -0.03 -0.04 0.97 0.55 3id0A1 VAL 82 HG23 -0.60 0.04 0.05 -0.04 0.95 0.40 3id0A1 GLY 83 H 0.31 0.69 -0.09 -0.55 8.43 8.80 3id0A1 GLY 83 HA2 0.31 0.01 0.43 -0.51 4.01 4.25 3id0A1 GLY 83 HA3 0.20 0.09 0.25 -0.51 4.01 4.05 3id0A1 GLY 84 H 0.20 0.41 -0.38 -0.55 8.43 8.11 3id0A1 GLY 84 HA2 0.05 -0.00 0.50 -0.51 4.01 4.04 3id0A1 GLY 84 HA3 0.13 0.12 0.42 -0.51 4.01 4.17 3id0A1 TRP 85 H 0.33 0.58 -0.11 -0.55 7.97 8.22 3id0A1 TRP 85 HA 0.39 -0.03 0.43 -0.75 4.62 4.65 3id0A1 TRP 85 HB2 -0.06 0.10 0.17 -0.04 3.23 3.40 3id0A1 TRP 85 HB3 0.01 -0.03 -0.00 -0.04 3.23 3.17 3id0A1 TRP 85 HD1 -0.33 0.14 -0.10 -0.04 7.22 6.88 3id0A1 TRP 85 HE1 -1.43 0.39 0.01 -0.04 10.20 9.12 3id0A1 TRP 85 HE3 0.59 -0.05 0.03 -0.04 7.59 8.12 3id0A1 TRP 85 HZ2 -0.68 -0.03 -0.13 -0.04 7.44 6.56 3id0A1 TRP 85 HZ3 0.14 0.17 -0.07 -0.04 7.13 7.33 3id0A1 TRP 85 HH2 -0.29 0.02 -0.04 -0.04 7.19 6.84 3id0A1 MET 86 H 0.27 0.70 -0.05 -0.55 8.47 8.85 3id0A1 MET 86 HA 0.22 -0.02 0.44 -0.75 4.52 4.41 3id0A1 MET 86 HB2 0.26 0.16 0.15 -0.04 2.15 2.67 3id0A1 MET 86 HB3 0.21 -0.05 -0.04 -0.04 2.03 2.12 3id0A1 MET 86 HG2 -0.02 0.02 0.09 -0.04 2.63 2.68 3id0A1 MET 86 HG3 0.07 0.10 0.03 -0.04 2.56 2.71 3id0A1 MET 86 HE3 -0.57 -0.02 -0.06 -0.04 2.10 1.41 3id0A1 ILE 87 H 0.33 0.47 -0.33 -0.55 8.25 8.16 3id0A1 ILE 87 HA 0.33 0.01 0.43 -0.75 4.18 4.20 3id0A1 ILE 87 HB 0.17 0.11 0.07 -0.04 1.89 2.20 3id0A1 ILE 87 HG12 0.25 -0.08 -0.04 -0.04 1.49 1.58 3id0A1 ILE 87 HG13 0.29 0.24 0.09 -0.04 1.21 1.78 3id0A1 ILE 87 HG23 0.17 -0.03 -0.07 -0.04 0.93 0.96 3id0A1 ILE 87 HD13 0.11 -0.02 -0.11 -0.04 0.88 0.81 3id0A1 GLU 88 H 0.28 0.61 0.07 -0.55 8.60 9.01 3id0A1 GLU 88 HA 0.22 -0.07 0.45 -0.75 4.29 4.13 3id0A1 GLU 88 HB2 0.59 0.07 0.23 -0.04 2.09 2.95 3id0A1 GLU 88 HB3 0.41 0.07 0.10 -0.04 1.99 2.53 3id0A1 GLU 88 HG2 -0.03 0.23 0.07 -0.04 2.34 2.57 3id0A1 GLU 88 HG3 -0.49 -0.00 0.02 -0.04 2.34 1.83 3id0A1 PHE 89 H 0.78 1.02 -0.07 -0.55 8.34 9.52 3id0A1 PHE 89 HA 0.30 -0.01 0.46 -0.75 4.62 4.62 3id0A1 PHE 89 HB2 0.34 0.11 0.14 -0.04 3.15 3.69 3id0A1 PHE 89 HB3 0.32 0.11 0.03 -0.04 3.06 3.48 3id0A1 PHE 89 HD2 0.58 0.11 0.03 -0.04 7.28 7.97 3id0A1 PHE 89 HE2 0.00 -0.03 -0.04 -0.04 7.38 7.27 3id0A1 PHE 89 HZ -0.33 -0.02 -0.06 -0.04 7.32 6.86 3id0A1 LEU 90 H 0.43 0.56 -0.10 -0.55 8.37 8.71 3id0A1 LEU 90 HA 0.25 -0.00 0.48 -0.75 4.35 4.32 3id0A1 LEU 90 HB2 0.46 0.01 0.13 -0.04 1.64 2.20 3id0A1 LEU 90 HB3 0.24 0.11 0.24 -0.04 1.64 2.19 3id0A1 LEU 90 HG 0.08 -0.01 -0.22 -0.04 1.64 1.44 3id0A1 LEU 90 HD13 0.11 -0.02 0.05 -0.04 0.93 1.03 3id0A1 LEU 90 HD23 -0.38 -0.01 -0.04 -0.04 0.89 0.42 3id0A1 GLN 91 H 0.17 0.65 -0.08 -0.55 8.47 8.67 3id0A1 GLN 91 HA -0.15 0.02 0.56 -0.75 4.36 4.03 3id0A1 GLN 91 HB2 0.09 0.00 0.09 -0.04 2.15 2.29 3id0A1 GLN 91 HB3 0.12 0.15 0.19 -0.04 2.02 2.44 3id0A1 GLN 91 HG2 0.09 -0.01 -0.18 -0.04 2.40 2.26 3id0A1 GLN 91 HG3 0.10 -0.02 0.03 -0.04 2.39 2.46 3id0A1 GLN 91 HE21 0.13 -0.07 0.00 -0.04 6.97 6.99 3id0A1 GLN 91 HE22 0.21 0.02 -0.02 -0.04 7.69 7.86 3id0A1 ALA 92 H 0.13 0.64 -0.01 -0.55 8.40 8.61 3id0A1 ALA 92 HA 0.02 0.04 0.38 -0.75 4.34 4.03 3id0A1 ALA 92 HB3 -0.01 0.04 0.02 -0.04 1.41 1.41 3id0A1 HIS 93 H 0.17 0.61 -0.27 -0.55 8.41 8.37 3id0A1 HIS 93 HA -0.08 -0.03 0.47 -0.75 4.63 4.24 3id0A1 HIS 93 HB2 -0.03 -0.05 0.01 -0.04 3.26 3.15 3id0A1 HIS 93 HB3 -0.05 0.22 0.14 -0.04 3.20 3.46 3id0A1 HIS 93 HD2 -1.41 0.06 -0.08 -0.04 6.97 5.50 3id0A1 HIS 93 HE1 -0.17 -0.04 -0.12 -0.04 7.75 7.38 3id0A1 TYR 94 H 0.10 0.41 -0.20 -0.55 8.29 8.05 3id0A1 TYR 94 HA -0.24 -0.01 0.41 -0.75 4.56 3.97 3id0A1 TYR 94 HB2 -0.17 0.10 0.23 -0.04 3.06 3.18 3id0A1 TYR 94 HB3 -0.07 -0.04 0.04 -0.04 2.98 2.87 3id0A1 TYR 94 HD2 -0.05 0.05 0.04 -0.04 7.15 7.15 3id0A1 TYR 94 HE2 0.05 -0.03 -0.01 -0.04 6.85 6.81 3id0A1 LEU 95 H 0.06 0.80 -0.01 -0.55 8.37 8.68 3id0A1 LEU 95 HA 0.08 -0.02 0.41 -0.75 4.35 4.06 3id0A1 LEU 95 HB2 0.04 0.17 0.17 -0.04 1.64 1.97 3id0A1 LEU 95 HB3 0.07 -0.08 -0.01 -0.04 1.64 1.58 3id0A1 LEU 95 HG 0.07 0.15 -0.15 -0.04 1.64 1.67 3id0A1 LEU 95 HD13 0.05 0.01 -0.02 -0.04 0.93 0.92 3id0A1 LEU 95 HD23 0.11 -0.04 -0.02 -0.04 0.89 0.90 3id0A1 VAL 96 H -0.02 0.64 -0.09 -0.55 8.24 8.22 3id0A1 VAL 96 HA 0.13 -0.09 0.39 -0.75 4.13 3.80 3id0A1 VAL 96 HB -0.08 0.22 0.19 -0.04 2.12 2.41 3id0A1 VAL 96 HG13 0.13 -0.04 -0.15 -0.04 0.97 0.87 3id0A1 VAL 96 HG23 -0.05 0.02 0.04 -0.04 0.95 0.92 3id0A1 GLU 97 H -0.13 0.44 -0.16 -0.55 8.60 8.20 3id0A1 GLU 97 HA -0.06 0.01 0.54 -0.75 4.29 4.03 3id0A1 GLU 97 HB2 -0.10 0.11 0.11 -0.04 2.09 2.17 3id0A1 GLU 97 HB3 -0.07 -0.04 0.05 -0.04 1.99 1.90 3id0A1 GLU 97 HG2 -0.38 0.24 0.12 -0.04 2.34 2.28 3id0A1 GLU 97 HG3 -0.35 -0.01 0.01 -0.04 2.34 1.94 3id0A1 ASP 98 H 0.03 0.79 0.04 -0.55 8.40 8.72 3id0A1 ASP 98 HA 0.04 0.00 0.46 -0.75 4.63 4.38 3id0A1 ASP 98 HB2 0.09 0.08 0.11 -0.04 2.71 2.95 3id0A1 ASP 98 HB3 0.07 0.09 0.18 -0.04 2.70 3.00 3id0A1 ASP 99 H 0.05 0.55 -0.33 -0.55 8.40 8.12 3id0A1 ASP 99 HA 0.09 -0.01 0.35 -0.75 4.63 4.31 3id0A1 ASP 99 HB2 0.18 0.14 0.11 -0.04 2.71 3.10 3id0A1 ASP 99 HB3 0.37 -0.05 -0.07 -0.04 2.70 2.91 3id0A1 ILE 100 H -0.15 0.35 -0.11 -0.55 8.25 7.79 3id0A1 ILE 100 HA -0.92 0.04 0.53 -0.75 4.18 3.09 3id0A1 ILE 100 HB -0.19 0.12 0.14 -0.04 1.89 1.92 3id0A1 ILE 100 HG12 -0.63 -0.09 0.04 -0.04 1.49 0.76 3id0A1 ILE 100 HG13 -0.33 0.04 0.11 -0.04 1.21 0.99 3id0A1 ILE 100 HG23 -0.25 -0.01 -0.02 -0.04 0.93 0.61 3id0A1 ILE 100 HD13 -0.04 -0.03 -0.04 -0.04 0.88 0.73 3id0A1 MET 101 H -0.08 0.43 -0.21 -0.55 8.47 8.07 3id0A1 MET 101 HA -0.04 0.05 0.44 -0.75 4.52 4.21 3id0A1 MET 101 HB2 0.00 0.05 0.21 -0.04 2.15 2.37 3id0A1 MET 101 HB3 0.01 -0.02 0.01 -0.04 2.03 1.99 3id0A1 MET 101 HG2 -0.01 -0.03 0.01 -0.04 2.63 2.56 3id0A1 MET 101 HG3 -0.03 0.05 0.04 -0.04 2.56 2.58 3id0A1 MET 101 HE3 0.04 0.00 -0.03 -0.04 2.10 2.06 3id0A1 ASP 102 H 0.01 0.69 0.05 -0.55 8.40 8.60 3id0A1 ASP 102 HA 0.02 0.12 0.48 -0.75 4.63 4.49 3id0A1 ASP 102 HB2 0.05 -0.02 0.03 -0.04 2.71 2.73 3id0A1 ASP 102 HB3 0.04 -0.09 0.04 -0.04 2.70 2.65 3id0A1 GLY 103 H -0.01 0.16 -0.67 -0.55 8.43 7.36 3id0A1 GLY 103 HA2 0.08 0.03 0.27 -0.51 4.01 3.88 3id0A1 GLY 103 HA3 0.05 0.02 0.36 -0.51 4.01 3.93 3id0A1 SER 104 H 0.15 0.30 0.01 -0.55 8.46 8.37 3id0A1 SER 104 HA 0.08 0.15 0.44 -0.75 4.49 4.41 3id0A1 SER 104 HB2 0.15 -0.04 0.05 -0.04 3.95 4.06 3id0A1 SER 104 HB3 0.10 -0.11 0.02 -0.04 3.93 3.89 3id0A1 VAL 105 H 0.05 0.14 0.21 -0.55 8.24 8.08 3id0A1 VAL 105 HA -0.04 0.22 0.90 -0.75 4.13 4.45 3id0A1 VAL 105 HB -0.04 -0.01 0.13 -0.04 2.12 2.16 3id0A1 VAL 105 HG13 0.01 0.03 -0.04 -0.04 0.97 0.93 3id0A1 VAL 105 HG23 -0.00 0.00 -0.04 -0.04 0.95 0.86 3id0A1 MET 106 H 0.05 0.12 0.07 -0.55 8.47 8.15 3id0A1 MET 106 HA 0.04 0.14 0.89 -0.75 4.52 4.83 3id0A1 MET 106 HB2 0.00 0.05 -0.35 -0.04 2.15 1.81 3id0A1 MET 106 HB3 0.01 -0.24 0.01 -0.04 2.03 1.77 3id0A1 MET 106 HG2 0.02 0.23 -0.31 -0.04 2.63 2.53 3id0A1 MET 106 HG3 0.02 0.38 -0.37 -0.04 2.56 2.55 3id0A1 MET 106 HE3 0.00 -0.07 -0.47 -0.04 2.10 1.52 3id0A1 ARG 107 H 0.10 0.47 -0.18 -0.55 8.46 8.29 3id0A1 ARG 107 HA 0.06 0.10 0.85 -0.75 4.34 4.59 3id0A1 ARG 107 HB2 0.11 -0.07 -0.09 -0.04 1.90 1.80 3id0A1 ARG 107 HB3 0.13 0.01 -0.01 -0.04 1.80 1.89 3id0A1 ARG 107 HG2 0.08 -0.01 -0.07 -0.04 1.67 1.63 3id0A1 ARG 107 HG3 0.06 0.11 -0.30 -0.04 1.67 1.50 3id0A1 ARG 107 HD2 0.05 -0.00 -0.04 -0.04 3.22 3.19 3id0A1 ARG 107 HD3 0.05 -0.02 0.04 -0.04 3.22 3.26 3id0A1 ARG 108 H 0.03 0.14 0.03 -0.55 8.46 8.10 3id0A1 ARG 108 HA 0.01 0.03 0.33 -0.75 4.34 3.96 3id0A1 ARG 108 HB2 0.04 0.15 0.07 -0.04 1.90 2.12 3id0A1 ARG 108 HB3 0.00 0.07 0.15 -0.04 1.80 1.98 3id0A1 ARG 108 HG2 -0.00 -0.06 -0.03 -0.04 1.67 1.53 3id0A1 ARG 108 HG3 0.02 -0.02 -0.27 -0.04 1.67 1.36 3id0A1 ARG 108 HD2 -0.03 0.06 -0.26 -0.04 3.22 2.95 3id0A1 ARG 108 HD3 -0.06 -0.16 -0.32 -0.04 3.22 2.63 3id0A1 GLY 109 H 0.03 0.43 -0.26 -0.55 8.43 8.08 3id0A1 GLY 109 HA2 0.01 -0.06 0.27 -0.51 4.01 3.73 3id0A1 GLY 109 HA3 0.02 0.11 0.55 -0.51 4.01 4.18 3id0A1 LYS 110 H 0.07 0.30 -0.53 -0.55 8.42 7.70 3id0A1 LYS 110 HA 0.02 0.08 0.72 -0.75 4.32 4.39 3id0A1 LYS 110 HB2 0.19 0.14 0.05 -0.04 1.87 2.21 3id0A1 LYS 110 HB3 0.22 -0.01 0.12 -0.04 1.79 2.08 3id0A1 LYS 110 HG2 0.08 -0.05 0.00 -0.04 1.46 1.45 3id0A1 LYS 110 HG3 0.09 0.06 -0.00 -0.04 1.46 1.57 3id0A1 LYS 110 HD2 0.26 0.06 0.02 -0.04 1.69 1.98 3id0A1 LYS 110 HD3 0.25 -0.07 0.01 -0.04 1.68 1.83 3id0A1 LYS 110 HE2 0.10 -0.06 -0.01 -0.04 2.99 2.97 3id0A1 LYS 110 HE3 0.09 0.06 0.00 -0.04 2.99 3.10 3id0A1 PRO 111 HA -0.01 0.21 0.72 -0.51 4.44 4.85 3id0A1 PRO 111 HB2 -0.20 0.02 -0.19 -0.04 2.28 1.87 3id0A1 PRO 111 HB3 -0.15 0.08 0.08 -0.04 2.02 1.99 3id0A1 PRO 111 HG2 -0.47 -0.00 0.04 -0.04 2.03 1.55 3id0A1 PRO 111 HG3 -0.18 0.04 0.07 -0.04 2.03 1.92 3id0A1 PRO 111 HD2 -0.29 0.06 0.15 -0.04 3.68 3.57 3id0A1 PRO 111 HD3 -0.12 0.11 0.19 -0.04 3.65 3.79 3id0A1 CYS 112 H 0.01 0.35 -0.25 -0.55 8.50 8.07 3id0A1 CYS 112 HA 0.20 0.09 0.36 -0.75 4.58 4.48 3id0A1 CYS 112 HB2 -0.09 0.12 -0.14 -0.04 2.97 2.82 3id0A1 CYS 112 HB3 0.26 -0.09 -0.15 -0.04 2.97 2.95 3id0A1 TRP 113 H 0.37 0.16 0.06 -0.55 7.97 8.02 3id0A1 TRP 113 HA -0.10 0.14 0.18 -0.75 4.62 4.09 3id0A1 TRP 113 HB2 -0.07 0.11 0.06 -0.04 3.23 3.29 3id0A1 TRP 113 HB3 0.04 -0.05 0.10 -0.04 3.23 3.27 3id0A1 TRP 113 HD1 0.00 -0.02 -0.09 -0.04 7.22 7.07 3id0A1 TRP 113 HE1 -0.02 -0.03 -0.12 -0.04 10.20 9.99 3id0A1 TRP 113 HE3 -0.89 0.07 -0.04 -0.04 7.59 6.70 3id0A1 TRP 113 HZ2 -0.42 -0.01 -0.07 -0.04 7.44 6.90 3id0A1 TRP 113 HZ3 -0.82 0.02 -0.10 -0.04 7.13 6.19 3id0A1 TRP 113 HH2 -0.50 0.01 -0.11 -0.04 7.19 6.54 3id0A1 TYR 114 H 0.42 0.10 -0.22 -0.55 8.29 8.04 3id0A1 TYR 114 HA -0.26 0.07 0.27 -0.75 4.56 3.88 3id0A1 TYR 114 HB2 -0.03 -0.08 -0.10 -0.04 3.06 2.81 3id0A1 TYR 114 HB3 0.03 0.01 0.01 -0.04 2.98 2.99 3id0A1 TYR 114 HD2 0.04 -0.12 -0.15 -0.04 7.15 6.87 3id0A1 TYR 114 HE2 0.03 0.01 -0.15 -0.04 6.85 6.70 3id0A1 ARG 115 H -0.37 0.31 -0.58 -0.55 8.46 7.27 3id0A1 ARG 115 HA -0.33 0.07 0.56 -0.75 4.34 3.89 3id0A1 ARG 115 HB2 -0.25 0.10 0.02 -0.04 1.90 1.73 3id0A1 ARG 115 HB3 -0.24 -0.03 0.12 -0.04 1.80 1.61 3id0A1 ARG 115 HG2 -0.90 -0.05 -0.11 -0.04 1.67 0.57 3id0A1 ARG 115 HG3 -0.86 0.01 -0.02 -0.04 1.67 0.77 3id0A1 ARG 115 HD2 -0.18 -0.01 0.14 -0.04 3.22 3.14 3id0A1 ARG 115 HD3 -0.19 -0.03 0.06 -0.04 3.22 3.01 3id0A1 PHE 116 H 0.03 0.41 -0.35 -0.55 8.34 7.88 3id0A1 PHE 116 HA -0.16 0.11 0.58 -0.75 4.62 4.41 3id0A1 PHE 116 HB2 -0.67 0.19 0.12 -0.04 3.15 2.75 3id0A1 PHE 116 HB3 -0.31 -0.16 -0.06 -0.04 3.06 2.49 3id0A1 PHE 116 HD2 -0.07 0.03 -0.13 -0.04 7.28 7.07 3id0A1 PHE 116 HE2 0.12 0.17 -0.11 -0.04 7.38 7.52 3id0A1 PHE 116 HZ 0.13 0.01 -0.02 -0.04 7.32 7.40 3id0A1 PRO 117 HA -0.06 0.10 0.29 -0.51 4.44 4.25 3id0A1 PRO 117 HB2 -0.03 -0.02 0.07 -0.04 2.28 2.26 3id0A1 PRO 117 HB3 -0.05 0.03 0.10 -0.04 2.02 2.05 3id0A1 PRO 117 HG2 -0.09 0.02 0.11 -0.04 2.03 2.02 3id0A1 PRO 117 HG3 -0.11 0.09 0.13 -0.04 2.03 2.11 3id0A1 PRO 117 HD2 -0.12 0.04 0.19 -0.04 3.68 3.75 3id0A1 PRO 117 HD3 -0.25 0.23 0.31 -0.04 3.65 3.90 3id0A1 GLY 118 H 0.01 0.09 -0.27 -0.55 8.43 7.72 3id0A1 GLY 118 HA2 0.00 0.11 0.38 -0.51 4.01 4.00 3id0A1 GLY 118 HA3 0.04 -0.02 0.26 -0.51 4.01 3.78 3id0A1 VAL 119 H -0.11 0.56 -0.54 -0.55 8.24 7.60 3id0A1 VAL 119 HA -0.05 0.12 0.93 -0.75 4.13 4.38 3id0A1 VAL 119 HB -0.52 0.13 0.13 -0.04 2.12 1.83 3id0A1 VAL 119 HG13 -0.75 -0.01 -0.15 -0.04 0.97 0.02 3id0A1 VAL 119 HG23 -1.20 -0.03 -0.15 -0.04 0.95 -0.47 3id0A1 THR 120 H -0.12 0.39 0.11 -0.55 8.28 8.11 3id0A1 THR 120 HA -0.00 0.19 0.45 -0.75 4.39 4.26 3id0A1 THR 120 HB 0.01 -0.10 0.17 -0.04 4.32 4.35 3id0A1 THR 120 HG23 -0.02 0.02 -0.15 -0.04 1.22 1.03 3id0A1 THR 121 H 0.07 0.20 0.18 -0.55 8.28 8.18 3id0A1 THR 121 HA 0.09 0.03 0.31 -0.75 4.39 4.07 3id0A1 THR 121 HB 0.03 0.01 0.12 -0.04 4.32 4.44 3id0A1 THR 121 HG23 -0.05 0.01 -0.01 -0.04 1.22 1.12 3id0A1 GLN 122 H 0.02 0.10 -0.19 -0.55 8.47 7.85 3id0A1 GLN 122 HA 0.01 0.08 0.33 -0.75 4.36 4.04 3id0A1 GLN 122 HB2 0.00 0.03 0.06 -0.04 2.15 2.20 3id0A1 GLN 122 HB3 0.01 0.00 0.08 -0.04 2.02 2.06 3id0A1 GLN 122 HG2 0.01 -0.05 0.04 -0.04 2.40 2.35 3id0A1 GLN 122 HG3 0.00 0.08 -0.08 -0.04 2.39 2.35 3id0A1 GLN 122 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.90 3id0A1 GLN 122 HE22 -0.01 0.04 -0.04 -0.04 7.69 7.64 3id0A1 CYS 123 H 0.03 0.36 -0.20 -0.55 8.50 8.14 3id0A1 CYS 123 HA 0.05 0.08 0.73 -0.75 4.58 4.69 3id0A1 CYS 123 HB2 0.06 0.36 0.14 -0.04 2.97 3.49 3id0A1 CYS 123 HB3 0.21 -0.09 -0.02 -0.04 2.97 3.02 3id0A1 ALA 124 H 0.07 0.46 -0.11 -0.55 8.40 8.27 3id0A1 ALA 124 HA 0.41 -0.00 0.23 -0.75 4.34 4.23 3id0A1 ALA 124 HB3 0.15 0.04 -0.00 -0.04 1.41 1.56 3id0A1 ILE 125 H 0.05 0.45 -0.25 -0.55 8.25 7.95 3id0A1 ILE 125 HA 0.01 0.02 0.31 -0.75 4.18 3.77 3id0A1 ILE 125 HB 0.01 0.06 0.06 -0.04 1.89 1.98 3id0A1 ILE 125 HG12 -0.02 -0.03 0.03 -0.04 1.49 1.43 3id0A1 ILE 125 HG13 -0.00 0.16 0.10 -0.04 1.21 1.43 3id0A1 ILE 125 HG23 -0.00 -0.01 -0.10 -0.04 0.93 0.78 3id0A1 ILE 125 HD13 -0.01 -0.01 -0.02 -0.04 0.88 0.80 3id0A1 ASN 126 H 0.04 0.28 -0.21 -0.55 8.53 8.09 3id0A1 ASN 126 HA -0.01 0.02 0.53 -0.75 4.76 4.55 3id0A1 ASN 126 HB2 0.01 0.05 0.14 -0.04 2.88 3.04 3id0A1 ASN 126 HB3 0.03 0.09 0.09 -0.04 2.79 2.96 3id0A1 ASN 126 HD21 -0.04 -0.01 -0.03 -0.04 7.03 6.90 3id0A1 ASN 126 HD22 -0.02 0.03 -0.11 -0.04 7.74 7.60 3id0A1 ASP 127 H 0.11 0.64 -0.09 -0.55 8.40 8.51 3id0A1 ASP 127 HA -0.03 -0.02 0.36 -0.75 4.63 4.18 3id0A1 ASP 127 HB2 0.31 0.10 0.12 -0.04 2.71 3.19 3id0A1 ASP 127 HB3 0.01 -0.03 -0.05 -0.04 2.70 2.59 3id0A1 GLY 128 H 0.03 0.72 -0.11 -0.55 8.43 8.52 3id0A1 GLY 128 HA2 -0.07 -0.00 0.44 -0.51 4.01 3.87 3id0A1 GLY 128 HA3 -0.09 0.10 0.33 -0.51 4.01 3.85 3id0A1 ILE 129 H -0.00 0.45 -0.14 -0.55 8.25 8.00 3id0A1 ILE 129 HA 0.08 -0.01 0.43 -0.75 4.18 3.92 3id0A1 ILE 129 HB -0.03 0.14 0.24 -0.04 1.89 2.19 3id0A1 ILE 129 HG12 0.03 -0.05 0.05 -0.04 1.49 1.47 3id0A1 ILE 129 HG13 0.05 0.02 0.08 -0.04 1.21 1.32 3id0A1 ILE 129 HG23 -0.05 -0.02 -0.09 -0.04 0.93 0.73 3id0A1 ILE 129 HD13 0.00 -0.00 -0.06 -0.04 0.88 0.77 3id0A1 ILE 130 H -0.18 0.62 -0.15 -0.55 8.25 7.99 3id0A1 ILE 130 HA -0.38 -0.03 0.48 -0.75 4.18 3.50 3id0A1 ILE 130 HB -0.52 0.23 0.17 -0.04 1.89 1.72 3id0A1 ILE 130 HG12 -0.29 -0.06 0.01 -0.04 1.49 1.12 3id0A1 ILE 130 HG13 -0.20 0.07 0.03 -0.04 1.21 1.08 3id0A1 ILE 130 HG23 -1.48 -0.03 -0.10 -0.04 0.93 -0.72 3id0A1 ILE 130 HD13 -0.12 -0.02 -0.09 -0.04 0.88 0.60 3id0A1 LEU 131 H -0.25 0.55 -0.12 -0.55 8.37 8.00 3id0A1 LEU 131 HA 0.07 -0.04 0.41 -0.75 4.35 4.04 3id0A1 LEU 131 HB2 0.04 0.26 0.24 -0.04 1.64 2.14 3id0A1 LEU 131 HB3 0.15 0.05 0.04 -0.04 1.64 1.84 3id0A1 LEU 131 HG -0.20 0.08 -0.01 -0.04 1.64 1.47 3id0A1 LEU 131 HD13 -0.13 -0.04 -0.26 -0.04 0.93 0.46 3id0A1 LEU 131 HD23 0.10 -0.02 -0.01 -0.04 0.89 0.92 3id0A1 LYS 132 H -0.04 0.41 -0.27 -0.55 8.42 7.97 3id0A1 LYS 132 HA 0.05 0.04 0.46 -0.75 4.32 4.12 3id0A1 LYS 132 HB2 -0.80 0.06 0.12 -0.04 1.87 1.21 3id0A1 LYS 132 HB3 -0.23 0.10 0.08 -0.04 1.79 1.70 3id0A1 LYS 132 HG2 -0.08 -0.06 -0.03 -0.04 1.46 1.25 3id0A1 LYS 132 HG3 -0.42 -0.00 0.05 -0.04 1.46 1.05 3id0A1 LYS 132 HD2 -0.75 0.03 -0.01 -0.04 1.69 0.92 3id0A1 LYS 132 HD3 -0.19 -0.03 -0.04 -0.04 1.68 1.39 3id0A1 LYS 132 HE2 -0.11 -0.04 -0.01 -0.04 2.99 2.78 3id0A1 LYS 132 HE3 -0.80 0.03 -0.01 -0.04 2.99 2.16 3id0A1 SER 133 H -0.10 0.51 -0.04 -0.55 8.46 8.28 3id0A1 SER 133 HA 0.03 -0.01 0.44 -0.75 4.49 4.20 3id0A1 SER 133 HB2 -0.09 0.07 0.14 -0.04 3.95 4.03 3id0A1 SER 133 HB3 -0.23 0.11 0.23 -0.04 3.93 4.00 3id0A1 TRP 134 H 0.05 0.73 -0.17 -0.55 7.97 8.04 3id0A1 TRP 134 HA 0.01 -0.04 0.41 -0.75 4.62 4.25 3id0A1 TRP 134 HB2 0.25 0.23 0.12 -0.04 3.23 3.79 3id0A1 TRP 134 HB3 0.02 -0.07 -0.04 -0.04 3.23 3.10 3id0A1 TRP 134 HD1 -0.05 -0.07 -0.01 -0.04 7.22 7.05 3id0A1 TRP 134 HE1 -0.10 -0.00 -0.04 -0.04 10.20 10.02 3id0A1 TRP 134 HE3 0.37 0.04 -0.01 -0.04 7.59 7.95 3id0A1 TRP 134 HZ2 -0.03 -0.03 -0.07 -0.04 7.44 7.27 3id0A1 TRP 134 HZ3 -0.07 -0.00 -0.05 -0.04 7.13 6.96 3id0A1 TRP 134 HH2 -0.05 0.04 -0.04 -0.04 7.19 7.10 3id0A1 THR 135 H 0.29 0.41 -0.28 -0.55 8.28 8.15 3id0A1 THR 135 HA 0.06 -0.03 0.33 -0.75 4.39 3.99 3id0A1 THR 135 HB 0.08 -0.09 0.08 -0.04 4.32 4.35 3id0A1 THR 135 HG23 0.40 0.03 0.10 -0.04 1.22 1.71 3id0A1 GLN 136 H 0.12 0.42 -0.32 -0.55 8.47 8.14 3id0A1 GLN 136 HA 0.03 0.04 0.58 -0.75 4.36 4.26 3id0A1 GLN 136 HB2 0.16 0.19 0.14 -0.04 2.15 2.60 3id0A1 GLN 136 HB3 0.30 -0.06 0.04 -0.04 2.02 2.26 3id0A1 GLN 136 HG2 0.12 0.14 0.02 -0.04 2.40 2.64 3id0A1 GLN 136 HG3 0.16 -0.01 0.01 -0.04 2.39 2.50 3id0A1 GLN 136 HE21 -0.46 -0.04 -0.11 -0.04 6.97 6.32 3id0A1 GLN 136 HE22 -0.13 0.03 -0.21 -0.04 7.69 7.33 3id0A1 ILE 137 H 0.18 0.46 -0.02 -0.55 8.25 8.32 3id0A1 ILE 137 HA 0.23 0.03 0.44 -0.75 4.18 4.13 3id0A1 ILE 137 HB 0.21 0.10 0.20 -0.04 1.89 2.36 3id0A1 ILE 137 HG12 0.13 -0.02 -0.00 -0.04 1.49 1.56 3id0A1 ILE 137 HG13 0.15 -0.03 0.01 -0.04 1.21 1.30 3id0A1 ILE 137 HG23 0.17 -0.01 -0.13 -0.04 0.93 0.92 3id0A1 ILE 137 HD13 0.20 0.05 -0.18 -0.04 0.88 0.90 3id0A1 MET 138 H 0.10 0.72 -0.03 -0.55 8.47 8.71 3id0A1 MET 138 HA 0.07 0.01 0.47 -0.75 4.52 4.32 3id0A1 MET 138 HB2 0.18 -0.06 0.11 -0.04 2.15 2.34 3id0A1 MET 138 HB3 0.02 0.01 0.06 -0.04 2.03 2.08 3id0A1 MET 138 HG2 -0.03 0.16 0.01 -0.04 2.63 2.73 3id0A1 MET 138 HG3 -0.03 0.03 -0.23 -0.04 2.56 2.30 3id0A1 MET 138 HE3 -0.96 -0.01 -0.23 -0.04 2.10 0.87 3id0A1 ALA 139 H 0.04 0.22 -0.71 -0.55 8.40 7.41 3id0A1 ALA 139 HA -0.15 0.05 0.68 -0.75 4.34 4.17 3id0A1 ALA 139 HB3 -0.13 0.05 0.12 -0.04 1.41 1.41 3id0A1 TRP 140 H 0.23 0.66 0.06 -0.55 7.97 8.38 3id0A1 TRP 140 HA 0.00 0.02 0.22 -0.75 4.62 4.10 3id0A1 TRP 140 HB2 0.03 0.10 0.14 -0.04 3.23 3.46 3id0A1 TRP 140 HB3 0.01 -0.02 0.01 -0.04 3.23 3.19 3id0A1 TRP 140 HD1 0.02 0.17 0.03 -0.04 7.22 7.40 3id0A1 TRP 140 HE1 0.02 -0.03 -0.01 -0.04 10.20 10.14 3id0A1 TRP 140 HE3 -0.01 0.02 0.03 -0.04 7.59 7.59 3id0A1 TRP 140 HZ2 0.02 -0.02 -0.03 -0.04 7.44 7.37 3id0A1 TRP 140 HZ3 -0.01 0.02 -0.00 -0.04 7.13 7.10 3id0A1 TRP 140 HH2 -0.00 -0.02 -0.02 -0.04 7.19 7.11 3id0A1 HIS 141 H 0.14 0.39 -0.33 -0.55 8.41 8.06 3id0A1 HIS 141 HA -0.10 0.08 0.60 -0.75 4.63 4.46 3id0A1 HIS 141 HB2 -0.12 0.04 0.07 -0.04 3.26 3.21 3id0A1 HIS 141 HB3 -0.58 -0.05 0.14 -0.04 3.20 2.66 3id0A1 HIS 141 HD2 -0.15 0.00 -0.01 -0.04 6.97 6.78 3id0A1 HIS 141 HE1 -0.68 -0.02 -0.05 -0.04 7.75 6.96 3id0A1 TYR 142 H -0.19 0.30 -0.11 -0.55 8.29 7.74 3id0A1 TYR 142 HA -0.22 0.04 0.27 -0.75 4.56 3.89 3id0A1 TYR 142 HB2 -0.74 0.24 0.18 -0.04 3.06 2.70 3id0A1 TYR 142 HB3 -0.37 -0.07 0.06 -0.04 2.98 2.57 3id0A1 TYR 142 HD2 -0.13 0.19 0.12 -0.04 7.15 7.28 3id0A1 TYR 142 HE2 -0.13 -0.02 0.01 -0.04 6.85 6.67 3id0A1 PHE 143 H -0.15 0.67 -0.18 -0.55 8.34 8.12 3id0A1 PHE 143 HA -0.12 0.14 0.94 -0.75 4.62 4.82 3id0A1 PHE 143 HB2 -0.18 0.14 0.07 -0.04 3.15 3.13 3id0A1 PHE 143 HB3 -0.39 -0.13 0.13 -0.04 3.06 2.63 3id0A1 PHE 143 HD2 0.08 0.06 -0.10 -0.04 7.28 7.28 3id0A1 PHE 143 HE2 0.18 -0.02 -0.04 -0.04 7.38 7.46 3id0A1 PHE 143 HZ 0.13 0.04 0.05 -0.04 7.32 7.49 3id0A1 ALA 144 H -0.05 0.37 -0.44 -0.55 8.40 7.74 3id0A1 ALA 144 HA -0.00 0.04 0.32 -0.75 4.34 3.95 3id0A1 ALA 144 HB3 -0.00 0.10 0.12 -0.04 1.41 1.59 3id0A1 ASP 145 H -0.05 0.09 -0.23 -0.55 8.40 7.67 3id0A1 ASP 145 HA -0.05 0.19 0.72 -0.75 4.63 4.74 3id0A1 ASP 145 HB2 -0.04 0.00 -0.01 -0.04 2.71 2.62 3id0A1 ASP 145 HB3 -0.04 -0.01 0.09 -0.04 2.70 2.70 3id0A1 ARG 146 H -0.18 0.22 -0.37 -0.55 8.46 7.58 3id0A1 ARG 146 HA -0.22 0.14 0.36 -0.75 4.34 3.87 3id0A1 ARG 146 HB2 -1.05 0.04 0.08 -0.04 1.90 0.92 3id0A1 ARG 146 HB3 -1.28 -0.05 0.05 -0.04 1.80 0.48 3id0A1 ARG 146 HG2 -0.06 -0.10 0.05 -0.04 1.67 1.51 3id0A1 ARG 146 HG3 -0.10 0.03 0.06 -0.04 1.67 1.62 3id0A1 ARG 146 HD2 0.17 0.02 0.01 -0.04 3.22 3.38 3id0A1 ARG 146 HD3 -0.05 0.02 -0.01 -0.04 3.22 3.14 3id0A1 PRO 147 HA -0.12 0.11 0.53 -0.51 4.44 4.44 3id0A1 PRO 147 HB2 -0.02 0.01 -0.00 -0.04 2.28 2.23 3id0A1 PRO 147 HB3 -0.04 0.05 0.15 -0.04 2.02 2.14 3id0A1 PRO 147 HG2 0.06 0.02 0.12 -0.04 2.03 2.19 3id0A1 PRO 147 HG3 0.00 0.07 0.11 -0.04 2.03 2.18 3id0A1 PRO 147 HD2 -0.11 0.06 0.26 -0.04 3.68 3.85 3id0A1 PRO 147 HD3 -0.07 0.23 0.23 -0.04 3.65 3.99 3id0A1 PHE 148 H -0.48 0.15 -0.29 -0.55 8.34 7.16 3id0A1 PHE 148 HA -0.25 0.09 0.29 -0.75 4.62 4.00 3id0A1 PHE 148 HB2 -0.34 -0.07 0.11 -0.04 3.15 2.80 3id0A1 PHE 148 HB3 -0.17 0.09 0.05 -0.04 3.06 2.98 3id0A1 PHE 148 HD2 -0.22 -0.03 -0.11 -0.04 7.28 6.88 3id0A1 PHE 148 HE2 -0.80 0.03 -0.03 -0.04 7.38 6.54 3id0A1 PHE 148 HZ -0.91 0.02 -0.02 -0.04 7.32 6.38 3id0A1 LEU 149 H -0.35 0.45 -0.68 -0.55 8.37 7.24 3id0A1 LEU 149 HA -0.26 0.03 0.23 -0.75 4.35 3.59 3id0A1 LEU 149 HB2 -0.35 0.27 0.10 -0.04 1.64 1.61 3id0A1 LEU 149 HB3 -0.25 -0.04 0.12 -0.04 1.64 1.43 3id0A1 LEU 149 HG -0.50 -0.10 -0.23 -0.04 1.64 0.78 3id0A1 LEU 149 HD13 -0.47 -0.02 -0.12 -0.04 0.93 0.27 3id0A1 LEU 149 HD23 -0.36 0.07 -0.03 -0.04 0.89 0.53 3id0A1 LYS 150 H -0.16 0.26 0.05 -0.55 8.42 8.01 3id0A1 LYS 150 HA -0.10 0.06 0.37 -0.75 4.32 3.90 3id0A1 LYS 150 HB2 -0.08 0.01 0.09 -0.04 1.87 1.85 3id0A1 LYS 150 HB3 -0.04 0.01 0.01 -0.04 1.79 1.73 3id0A1 LYS 150 HG2 -0.04 0.01 0.07 -0.04 1.46 1.46 3id0A1 LYS 150 HG3 -0.05 0.06 0.08 -0.04 1.46 1.51 3id0A1 LYS 150 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 3id0A1 LYS 150 HD3 0.02 0.03 0.02 -0.04 1.68 1.70 3id0A1 LYS 150 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.92 3id0A1 LYS 150 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.94 3id0A1 ASP 151 H -0.18 0.14 -0.47 -0.55 8.40 7.35 3id0A1 ASP 151 HA -0.11 0.04 0.35 -0.75 4.63 4.15 3id0A1 ASP 151 HB2 -0.45 0.08 0.01 -0.04 2.71 2.31 3id0A1 ASP 151 HB3 -0.80 -0.01 -0.04 -0.04 2.70 1.82 3id0A1 LEU 152 H -0.15 0.52 -0.05 -0.55 8.37 8.14 3id0A1 LEU 152 HA 0.17 0.02 0.53 -0.75 4.35 4.31 3id0A1 LEU 152 HB2 0.16 0.06 0.10 -0.04 1.64 1.92 3id0A1 LEU 152 HB3 0.05 0.08 0.14 -0.04 1.64 1.87 3id0A1 LEU 152 HG 0.19 -0.05 -0.17 -0.04 1.64 1.57 3id0A1 LEU 152 HD13 0.27 -0.01 0.03 -0.04 0.93 1.18 3id0A1 LEU 152 HD23 0.23 0.00 -0.05 -0.04 0.89 1.03 3id0A1 LEU 153 H -0.06 0.67 0.01 -0.55 8.37 8.44 3id0A1 LEU 153 HA 0.07 0.03 0.43 -0.75 4.35 4.12 3id0A1 LEU 153 HB2 -0.05 0.10 0.09 -0.04 1.64 1.73 3id0A1 LEU 153 HB3 0.03 -0.03 0.02 -0.04 1.64 1.61 3id0A1 LEU 153 HG -0.28 0.11 0.01 -0.04 1.64 1.44 3id0A1 LEU 153 HD13 -0.64 -0.01 -0.09 -0.04 0.93 0.15 3id0A1 LEU 153 HD23 -0.31 -0.01 -0.04 -0.04 0.89 0.49 3id0A1 CYS 154 H 0.04 0.44 -0.25 -0.55 8.50 8.18 3id0A1 CYS 154 HA 0.09 0.04 0.40 -0.75 4.58 4.36 3id0A1 CYS 154 HB2 0.04 0.13 0.12 -0.04 2.97 3.21 3id0A1 CYS 154 HB3 0.05 0.06 0.10 -0.04 2.97 3.14 3id0A1 LEU 155 H 0.17 0.44 -0.19 -0.55 8.37 8.24 3id0A1 LEU 155 HA 0.17 0.02 0.51 -0.75 4.35 4.29 3id0A1 LEU 155 HB2 0.32 0.04 0.11 -0.04 1.64 2.06 3id0A1 LEU 155 HB3 0.34 0.14 0.15 -0.04 1.64 2.22 3id0A1 LEU 155 HG 0.18 -0.05 -0.17 -0.04 1.64 1.56 3id0A1 LEU 155 HD13 0.16 -0.02 -0.02 -0.04 0.93 1.01 3id0A1 LEU 155 HD23 0.18 0.01 -0.08 -0.04 0.89 0.96 3id0A1 PHE 156 H 0.33 0.51 -0.21 -0.55 8.34 8.42 3id0A1 PHE 156 HA 0.15 -0.01 0.34 -0.75 4.62 4.35 3id0A1 PHE 156 HB2 0.13 0.21 0.14 -0.04 3.15 3.59 3id0A1 PHE 156 HB3 0.11 0.04 0.12 -0.04 3.06 3.29 3id0A1 PHE 156 HD2 0.14 0.01 -0.12 -0.04 7.28 7.26 3id0A1 PHE 156 HE2 0.14 -0.00 -0.13 -0.04 7.38 7.35 3id0A1 PHE 156 HZ 0.17 0.10 -0.07 -0.04 7.32 7.48 3id0A1 GLN 157 H 0.28 0.63 -0.06 -0.55 8.47 8.78 3id0A1 GLN 157 HA 0.18 0.01 0.41 -0.75 4.36 4.21 3id0A1 GLN 157 HB2 0.16 0.14 0.16 -0.04 2.15 2.57 3id0A1 GLN 157 HB3 0.12 0.11 0.13 -0.04 2.02 2.33 3id0A1 GLN 157 HG2 0.09 -0.03 0.03 -0.04 2.40 2.45 3id0A1 GLN 157 HG3 0.08 -0.01 -0.00 -0.04 2.39 2.42 3id0A1 GLN 157 HE21 0.01 -0.04 -0.09 -0.04 6.97 6.81 3id0A1 GLN 157 HE22 0.05 0.04 -0.03 -0.04 7.69 7.71 3id0A1 LYS 158 H 0.12 0.44 -0.31 -0.55 8.42 8.12 3id0A1 LYS 158 HA 0.12 0.00 0.35 -0.75 4.32 4.04 3id0A1 LYS 158 HB2 0.10 0.19 0.21 -0.04 1.87 2.33 3id0A1 LYS 158 HB3 0.06 -0.04 -0.02 -0.04 1.79 1.76 3id0A1 LYS 158 HG2 0.09 -0.04 0.02 -0.04 1.46 1.48 3id0A1 LYS 158 HG3 0.09 -0.03 0.02 -0.04 1.46 1.49 3id0A1 LYS 158 HD2 0.09 0.18 0.01 -0.04 1.69 1.93 3id0A1 LYS 158 HD3 0.09 -0.05 -0.02 -0.04 1.68 1.66 3id0A1 LYS 158 HE2 0.07 -0.02 -0.02 -0.04 2.99 2.98 3id0A1 LYS 158 HE3 0.06 -0.01 -0.01 -0.04 2.99 2.99 3id0A1 VAL 159 H 0.07 0.75 -0.03 -0.55 8.24 8.48 3id0A1 VAL 159 HA -0.03 -0.04 0.44 -0.75 4.13 3.75 3id0A1 VAL 159 HB -0.00 0.17 0.14 -0.04 2.12 2.39 3id0A1 VAL 159 HG13 0.08 -0.04 -0.31 -0.04 0.97 0.66 3id0A1 VAL 159 HG23 0.19 -0.03 -0.02 -0.04 0.95 1.05 3id0A1 ASP 160 H -0.02 0.74 -0.12 -0.55 8.40 8.45 3id0A1 ASP 160 HA 0.10 -0.01 0.45 -0.75 4.63 4.41 3id0A1 ASP 160 HB2 -0.07 -0.01 0.09 -0.04 2.71 2.68 3id0A1 ASP 160 HB3 0.09 0.17 0.20 -0.04 2.70 3.12 3id0A1 TYR 161 H 0.18 0.60 -0.10 -0.55 8.29 8.42 3id0A1 TYR 161 HA 0.04 -0.00 0.42 -0.75 4.56 4.25 3id0A1 TYR 161 HB2 0.02 0.05 0.11 -0.04 3.06 3.21 3id0A1 TYR 161 HB3 -0.03 0.12 0.17 -0.04 2.98 3.20 3id0A1 TYR 161 HD2 -0.01 -0.00 0.02 -0.04 7.15 7.12 3id0A1 TYR 161 HE2 -0.02 -0.00 -0.03 -0.04 6.85 6.76 3id0A1 ALA 162 H -0.07 0.58 -0.07 -0.55 8.40 8.30 3id0A1 ALA 162 HA -0.24 -0.03 0.47 -0.75 4.34 3.78 3id0A1 ALA 162 HB3 -0.44 0.02 0.16 -0.04 1.41 1.12 3id0A1 THR 163 H -0.02 0.41 -0.25 -0.55 8.28 7.87 3id0A1 THR 163 HA -0.01 0.21 0.47 -0.75 4.39 4.31 3id0A1 THR 163 HB -0.29 0.13 0.20 -0.04 4.32 4.32 3id0A1 THR 163 HG23 -0.88 0.01 0.02 -0.04 1.22 0.33 3id0A1 ALA 164 H 0.04 0.50 -0.06 -0.55 8.40 8.33 3id0A1 ALA 164 HA 0.13 0.01 0.46 -0.75 4.34 4.20 3id0A1 ALA 164 HB3 0.19 0.02 0.11 -0.04 1.41 1.68 3id0A1 VAL 165 H -0.23 0.62 -0.11 -0.55 8.24 7.97 3id0A1 VAL 165 HA -0.36 0.00 0.48 -0.75 4.13 3.50 3id0A1 VAL 165 HB -0.43 0.12 0.19 -0.04 2.12 1.97 3id0A1 VAL 165 HG13 -0.70 -0.02 -0.10 -0.04 0.97 0.10 3id0A1 VAL 165 HG23 -0.74 0.03 0.02 -0.04 0.95 0.22 3id0A1 GLY 166 H -0.08 0.86 -0.11 -0.55 8.43 8.56 3id0A1 GLY 166 HA2 0.21 -0.01 0.45 -0.51 4.01 4.16 3id0A1 GLY 166 HA3 0.13 0.03 0.04 -0.51 4.01 3.70 3id0A1 GLN 167 H -0.04 0.71 -0.13 -0.55 8.47 8.47 3id0A1 GLN 167 HA 0.04 -0.03 0.45 -0.75 4.36 4.07 3id0A1 GLN 167 HB2 0.03 0.16 0.21 -0.04 2.15 2.51 3id0A1 GLN 167 HB3 0.05 -0.06 -0.01 -0.04 2.02 1.97 3id0A1 GLN 167 HG2 -0.06 0.10 0.10 -0.04 2.40 2.50 3id0A1 GLN 167 HG3 0.08 -0.05 0.00 -0.04 2.39 2.39 3id0A1 GLN 167 HE21 0.10 -0.05 0.02 -0.04 6.97 6.99 3id0A1 GLN 167 HE22 0.19 0.00 -0.00 -0.04 7.69 7.84 3id0A1 MET 168 H -0.11 0.45 -0.28 -0.55 8.47 7.98 3id0A1 MET 168 HA -0.02 0.01 0.42 -0.75 4.52 4.17 3id0A1 MET 168 HB2 -0.12 0.06 0.14 -0.04 2.15 2.19 3id0A1 MET 168 HB3 -0.33 0.16 0.17 -0.04 2.03 1.99 3id0A1 MET 168 HG2 -0.04 -0.03 0.02 -0.04 2.63 2.54 3id0A1 MET 168 HG3 -0.08 -0.04 -0.01 -0.04 2.56 2.39 3id0A1 MET 168 HE3 -0.41 0.01 -0.02 -0.04 2.10 1.64 3id0A1 TYR 169 H -0.20 0.48 -0.13 -0.55 8.29 7.90 3id0A1 TYR 169 HA -0.00 0.02 0.37 -0.75 4.56 4.19 3id0A1 TYR 169 HB2 0.01 0.18 0.19 -0.04 3.06 3.39 3id0A1 TYR 169 HB3 0.01 -0.07 -0.01 -0.04 2.98 2.86 3id0A1 TYR 169 HD2 -0.01 -0.00 -0.01 -0.04 7.15 7.08 3id0A1 TYR 169 HE2 -0.32 -0.04 -0.06 -0.04 6.85 6.39 3id0A1 ASP 170 H 0.11 0.46 -0.25 -0.55 8.40 8.17 3id0A1 ASP 170 HA 0.09 -0.02 0.37 -0.75 4.63 4.32 3id0A1 ASP 170 HB2 0.08 0.02 0.07 -0.04 2.71 2.85 3id0A1 ASP 170 HB3 0.07 0.13 0.16 -0.04 2.70 3.01 3id0A1 VAL 171 H 0.06 0.58 -0.05 -0.55 8.24 8.28 3id0A1 VAL 171 HA 0.05 0.05 0.43 -0.75 4.13 3.92 3id0A1 VAL 171 HB 0.04 0.02 0.11 -0.04 2.12 2.25 3id0A1 VAL 171 HG13 0.03 0.02 -0.05 -0.04 0.97 0.93 3id0A1 VAL 171 HG23 0.03 -0.01 0.05 -0.04 0.95 0.98 3id0A1 THR 172 H 0.07 0.30 -0.61 -0.55 8.28 7.50 3id0A1 THR 172 HA 0.05 0.17 0.84 -0.75 4.39 4.70 3id0A1 THR 172 HB 0.05 -0.10 0.13 -0.04 4.32 4.36 3id0A1 THR 172 HG23 0.04 0.00 -0.11 -0.04 1.22 1.11 3id0A1 SER 173 H 0.08 0.39 -0.25 -0.55 8.46 8.14 3id0A1 SER 173 HA 0.08 0.11 0.54 -0.75 4.49 4.46 3id0A1 SER 173 HB2 0.01 -0.08 0.18 -0.04 3.95 4.02 3id0A1 SER 173 HB3 0.07 0.11 0.21 -0.04 3.93 4.27 3id0A1 MET 174 H 0.11 0.15 -0.25 -0.55 8.47 7.94 3id0A1 MET 174 HA 0.27 0.12 0.78 -0.75 4.52 4.94 3id0A1 MET 174 HB2 0.11 -0.11 0.23 -0.04 2.15 2.34 3id0A1 MET 174 HB3 0.21 0.34 0.10 -0.04 2.03 2.64 3id0A1 MET 174 HG2 0.05 -0.06 -0.19 -0.04 2.63 2.38 3id0A1 MET 174 HG3 0.06 0.14 0.02 -0.04 2.56 2.74 3id0A1 MET 174 HE3 0.09 0.03 -0.08 -0.04 2.10 2.11 3id0A1 CYS 175 H 0.08 0.29 -0.53 -0.55 8.50 7.79 3id0A1 CYS 175 HA 0.01 0.27 0.81 -0.75 4.58 4.91 3id0A1 CYS 175 HB2 0.04 0.14 -0.06 -0.04 2.97 3.05 3id0A1 CYS 175 HB3 0.02 -0.02 -0.01 -0.04 2.97 2.92 3id0A1 ASP 176 H -0.00 0.27 0.08 -0.55 8.40 8.20 3id0A1 ASP 176 HA 0.02 0.07 0.79 -0.75 4.63 4.75 3id0A1 ASP 176 HB2 -0.00 0.09 0.15 -0.04 2.71 2.91 3id0A1 ASP 176 HB3 0.01 -0.08 0.02 -0.04 2.70 2.61 3id0A1 SER 177 H 0.03 0.17 0.11 -0.55 8.46 8.22 3id0A1 SER 177 HA 0.03 0.15 0.33 -0.75 4.49 4.25 3id0A1 SER 177 HB2 0.03 -0.08 0.15 -0.04 3.95 4.00 3id0A1 SER 177 HB3 0.03 0.05 -0.02 -0.04 3.93 3.94 3id0A1 ASN 178 H 0.02 0.02 -0.17 -0.55 8.53 7.85 3id0A1 ASN 178 HA 0.02 0.14 0.34 -0.75 4.76 4.51 3id0A1 ASN 178 HB2 0.01 0.05 0.07 -0.04 2.88 2.97 3id0A1 ASN 178 HB3 0.01 -0.02 0.06 -0.04 2.79 2.80 3id0A1 ASN 178 HD21 0.01 -0.02 -0.05 -0.04 7.03 6.92 3id0A1 ASN 178 HD22 0.01 0.04 -0.06 -0.04 7.74 7.69 3id0A1 LYS 179 H 0.01 0.27 -0.46 -0.55 8.42 7.69 3id0A1 LYS 179 HA 0.01 0.13 0.70 -0.75 4.32 4.41 3id0A1 LYS 179 HB2 0.01 0.07 0.08 -0.04 1.87 1.99 3id0A1 LYS 179 HB3 0.00 0.04 0.06 -0.04 1.79 1.86 3id0A1 LYS 179 HG2 0.01 -0.15 -0.14 -0.04 1.46 1.13 3id0A1 LYS 179 HG3 -0.00 -0.05 0.02 -0.04 1.46 1.39 3id0A1 LYS 179 HD2 0.00 0.06 0.01 -0.04 1.69 1.72 3id0A1 LYS 179 HD3 0.00 -0.05 -0.05 -0.04 1.68 1.54 3id0A1 LYS 179 HE2 -0.01 -0.05 0.01 -0.04 2.99 2.91 3id0A1 LYS 179 HE3 -0.00 0.08 0.02 -0.04 2.99 3.05 3id0A1 LEU 180 H 0.02 0.25 -0.10 -0.55 8.37 7.99 3id0A1 LEU 180 HA 0.02 -0.04 0.33 -0.75 4.35 3.90 3id0A1 LEU 180 HB2 0.02 0.21 0.18 -0.04 1.64 2.02 3id0A1 LEU 180 HB3 0.02 -0.06 -0.04 -0.04 1.64 1.53 3id0A1 LEU 180 HG 0.03 0.00 -0.01 -0.04 1.64 1.62 3id0A1 LEU 180 HD13 0.04 -0.00 0.01 -0.04 0.93 0.94 3id0A1 LEU 180 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 3id0A1 ASP 181 H 0.01 0.23 0.09 -0.55 8.40 8.18 3id0A1 ASP 181 HA 0.01 0.12 0.76 -0.75 4.63 4.76 3id0A1 ASP 181 HB2 0.01 0.23 -0.19 -0.04 2.71 2.72 3id0A1 ASP 181 HB3 0.01 0.01 0.21 -0.04 2.70 2.89 3id0A1 PRO 182 HA 0.01 0.09 0.36 -0.51 4.44 4.39 3id0A1 PRO 182 HB2 0.01 0.01 -0.02 -0.04 2.28 2.23 3id0A1 PRO 182 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 3id0A1 PRO 182 HG2 0.01 0.03 0.05 -0.04 2.03 2.08 3id0A1 PRO 182 HG3 0.01 0.05 0.05 -0.04 2.03 2.10 3id0A1 PRO 182 HD2 0.01 0.10 0.18 -0.04 3.68 3.93 3id0A1 PRO 182 HD3 0.01 0.18 0.03 -0.04 3.65 3.83 3id0A1 GLU 183 H 0.01 -0.01 -0.56 -0.55 8.60 7.49 3id0A1 GLU 183 HA 0.01 0.17 0.76 -0.75 4.29 4.46 3id0A1 GLU 183 HB2 0.01 -0.02 0.02 -0.04 2.09 2.05 3id0A1 GLU 183 HB3 0.00 0.00 0.00 -0.04 1.99 1.96 3id0A1 GLU 183 HG2 0.00 0.00 0.02 -0.04 2.34 2.32 3id0A1 GLU 183 HG3 0.01 -0.00 -0.14 -0.04 2.34 2.16 3id0A1 VAL 184 H 0.01 0.40 -0.02 -0.55 8.24 8.08 3id0A1 VAL 184 HA 0.00 0.09 0.97 -0.75 4.13 4.44 3id0A1 VAL 184 HB 0.01 0.02 0.13 -0.04 2.12 2.23 3id0A1 VAL 184 HG13 0.00 0.02 -0.10 -0.04 0.97 0.86 3id0A1 VAL 184 HG23 0.00 -0.03 -0.08 -0.04 0.95 0.80 3id0A1 ALA 185 H 0.00 0.07 0.11 -0.55 8.40 8.03 3id0A1 ALA 185 HA 0.00 0.03 0.36 -0.75 4.34 3.98 3id0A1 ALA 185 HB3 0.00 0.00 0.05 -0.04 1.41 1.42 3id0A1 GLN 186 H 0.01 0.08 0.13 -0.55 8.47 8.14 3id0A1 GLN 186 HA 0.00 0.19 0.41 -0.75 4.36 4.21 3id0A1 GLN 186 HB2 0.01 -0.04 0.14 -0.04 2.15 2.22 3id0A1 GLN 186 HB3 0.01 0.04 -0.08 -0.04 2.02 1.95 3id0A1 GLN 186 HG2 0.01 0.05 -0.00 -0.04 2.40 2.42 3id0A1 GLN 186 HG3 0.02 -0.03 -0.02 -0.04 2.39 2.31 3id0A1 GLN 186 HE21 0.01 0.15 -0.17 -0.04 6.97 6.92 3id0A1 GLN 186 HE22 0.01 0.39 -0.00 -0.04 7.69 8.05 3id0A1 PRO 187 HA -0.01 0.07 0.78 -0.51 4.44 4.77 3id0A1 PRO 187 HB2 -0.02 0.13 0.02 -0.04 2.28 2.37 3id0A1 PRO 187 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.04 3id0A1 PRO 187 HG2 -0.01 -0.05 0.08 -0.04 2.03 2.01 3id0A1 PRO 187 HG3 -0.00 0.02 0.08 -0.04 2.03 2.08 3id0A1 PRO 187 HD2 -0.00 -0.01 0.21 -0.04 3.68 3.84 3id0A1 PRO 187 HD3 0.00 0.46 0.34 -0.04 3.65 4.42 3id0A1 MET 188 H -0.02 0.08 0.14 -0.55 8.47 8.12 3id0A1 MET 188 HA -0.03 0.24 0.54 -0.75 4.52 4.52 3id0A1 MET 188 HB2 -0.02 -0.10 0.12 -0.04 2.15 2.11 3id0A1 MET 188 HB3 -0.07 0.15 -0.07 -0.04 2.03 1.99 3id0A1 MET 188 HG2 0.00 0.05 0.12 -0.04 2.63 2.75 3id0A1 MET 188 HG3 -0.00 -0.02 0.08 -0.04 2.56 2.57 3id0A1 MET 188 HE3 0.01 0.04 0.03 -0.04 2.10 2.14 3id0A1 THR 189 H -0.17 0.53 0.24 -0.55 8.28 8.33 3id0A1 THR 189 HA -0.14 -0.01 0.62 -0.75 4.39 4.11 3id0A1 THR 189 HB -0.14 0.10 -0.21 -0.04 4.32 4.03 3id0A1 THR 189 HG23 -0.85 0.07 -0.01 -0.04 1.22 0.39 3id0A1 THR 190 H -0.10 0.06 0.19 -0.55 8.28 7.87 3id0A1 THR 190 HA -0.00 0.33 0.87 -0.75 4.39 4.84 3id0A1 THR 190 HB 0.04 0.05 0.09 -0.04 4.32 4.46 3id0A1 THR 190 HG23 -0.01 0.03 -0.04 -0.04 1.22 1.15 3id0A1 ASP 191 H -0.07 -0.09 0.08 -0.55 8.40 7.78 3id0A1 ASP 191 HA 0.12 0.28 0.71 -0.75 4.63 4.99 3id0A1 ASP 191 HB2 0.04 0.05 0.04 -0.04 2.71 2.80 3id0A1 ASP 191 HB3 0.03 0.06 0.03 -0.04 2.70 2.78 3id0A1 PHE 192 H -0.25 -0.01 -0.14 -0.55 8.34 7.38 3id0A1 PHE 192 HA -0.17 0.05 0.19 -0.75 4.62 3.93 3id0A1 PHE 192 HB2 -0.15 0.20 -0.27 -0.04 3.15 2.89 3id0A1 PHE 192 HB3 -0.50 -0.02 0.11 -0.04 3.06 2.61 3id0A1 PHE 192 HD2 -1.05 -0.01 -0.34 -0.04 7.28 5.84 3id0A1 PHE 192 HE2 0.05 0.05 -0.05 -0.04 7.38 7.40 3id0A1 PHE 192 HZ 0.05 0.08 -0.03 -0.04 7.32 7.39 3id0A1 ALA 193 H 0.05 -0.01 -0.28 -0.55 8.40 7.61 3id0A1 ALA 193 HA 0.09 0.19 0.25 -0.75 4.34 4.12 3id0A1 ALA 193 HB3 0.05 0.00 0.02 -0.04 1.41 1.44 3id0A1 GLU 194 H 0.19 0.06 -0.40 -0.55 8.60 7.90 3id0A1 GLU 194 HA 0.12 0.13 0.78 -0.75 4.29 4.57 3id0A1 GLU 194 HB2 0.18 0.11 0.09 -0.04 2.09 2.43 3id0A1 GLU 194 HB3 0.11 0.05 0.22 -0.04 1.99 2.33 3id0A1 GLU 194 HG2 0.06 0.01 0.04 -0.04 2.34 2.41 3id0A1 GLU 194 HG3 0.07 -0.10 -0.14 -0.04 2.34 2.13 3id0A1 PHE 195 H 0.38 0.45 -0.52 -0.55 8.34 8.09 3id0A1 PHE 195 HA 0.10 0.15 0.80 -0.75 4.62 4.91 3id0A1 PHE 195 HB2 0.13 0.29 0.15 -0.04 3.15 3.68 3id0A1 PHE 195 HB3 0.02 -0.05 0.07 -0.04 3.06 3.06 3id0A1 PHE 195 HD2 0.12 -0.16 -0.40 -0.04 7.28 6.80 3id0A1 PHE 195 HE2 0.26 0.07 -0.07 -0.04 7.38 7.61 3id0A1 PHE 195 HZ 0.46 0.22 -0.25 -0.04 7.32 7.71 3id0A1 THR 196 H 0.09 0.18 -0.36 -0.55 8.28 7.65 3id0A1 THR 196 HA 0.03 0.35 0.84 -0.75 4.39 4.86 3id0A1 THR 196 HB 0.03 -0.01 0.11 -0.04 4.32 4.41 3id0A1 THR 196 HG23 0.06 0.05 -0.09 -0.04 1.22 1.20 3id0A1 PRO 197 HA 0.08 0.09 0.49 -0.51 4.44 4.60 3id0A1 PRO 197 HB2 0.05 -0.01 0.06 -0.04 2.28 2.34 3id0A1 PRO 197 HB3 0.06 0.06 0.06 -0.04 2.02 2.16 3id0A1 PRO 197 HG2 -0.00 0.08 0.08 -0.04 2.03 2.15 3id0A1 PRO 197 HG3 -0.05 0.10 0.04 -0.04 2.03 2.07 3id0A1 PRO 197 HD2 0.01 0.07 0.22 -0.04 3.68 3.94 3id0A1 PRO 197 HD3 -0.03 0.30 0.15 -0.04 3.65 4.03 3id0A1 ALA 198 H 0.05 0.18 -0.12 -0.55 8.40 7.95 3id0A1 ALA 198 HA 0.05 0.08 0.35 -0.75 4.34 4.07 3id0A1 ALA 198 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 3id0A1 ILE 199 H 0.04 0.08 -0.18 -0.55 8.25 7.64 3id0A1 ILE 199 HA -0.02 0.04 0.39 -0.75 4.18 3.85 3id0A1 ILE 199 HB 0.04 -0.03 0.09 -0.04 1.89 1.95 3id0A1 ILE 199 HG12 -0.01 0.03 0.05 -0.04 1.49 1.52 3id0A1 ILE 199 HG13 0.02 -0.12 0.02 -0.04 1.21 1.09 3id0A1 ILE 199 HG23 -0.01 0.03 0.01 -0.04 0.93 0.92 3id0A1 ILE 199 HD13 0.05 0.01 0.07 -0.04 0.88 0.96 3id0A1 TYR 200 H 0.14 0.51 -0.22 -0.55 8.29 8.17 3id0A1 TYR 200 HA -0.02 0.09 0.55 -0.75 4.56 4.43 3id0A1 TYR 200 HB2 -0.05 0.04 0.00 -0.04 3.06 3.01 3id0A1 TYR 200 HB3 0.01 0.06 0.12 -0.04 2.98 3.13 3id0A1 TYR 200 HD2 0.05 0.23 -0.09 -0.04 7.15 7.30 3id0A1 TYR 200 HE2 0.13 -0.03 -0.01 -0.04 6.85 6.90 3id0A1 LYS 201 H 0.12 0.68 -0.08 -0.55 8.42 8.59 3id0A1 LYS 201 HA -0.05 -0.03 0.42 -0.75 4.32 3.91 3id0A1 LYS 201 HB2 0.06 0.16 0.20 -0.04 1.87 2.26 3id0A1 LYS 201 HB3 0.02 -0.06 -0.03 -0.04 1.79 1.69 3id0A1 LYS 201 HG2 0.12 -0.05 0.02 -0.04 1.46 1.51 3id0A1 LYS 201 HG3 0.21 0.01 0.02 -0.04 1.46 1.66 3id0A1 LYS 201 HD2 0.11 -0.05 -0.22 -0.04 1.69 1.48 3id0A1 LYS 201 HD3 0.07 -0.01 -0.05 -0.04 1.68 1.65 3id0A1 LYS 201 HE2 0.17 -0.01 -0.04 -0.04 2.99 3.07 3id0A1 LYS 201 HE3 0.10 -0.01 -0.05 -0.04 2.99 2.98 3id0A1 ARG 202 H -0.01 0.51 -0.13 -0.55 8.46 8.28 3id0A1 ARG 202 HA 0.06 -0.03 0.39 -0.75 4.34 4.01 3id0A1 ARG 202 HB2 -0.02 -0.01 0.10 -0.04 1.90 1.93 3id0A1 ARG 202 HB3 -0.08 0.16 0.18 -0.04 1.80 2.01 3id0A1 ARG 202 HG2 -0.05 -0.05 -0.01 -0.04 1.67 1.53 3id0A1 ARG 202 HG3 -0.12 -0.04 0.00 -0.04 1.67 1.47 3id0A1 ARG 202 HD2 -0.30 0.07 0.02 -0.04 3.22 2.97 3id0A1 ARG 202 HD3 -0.79 0.01 -0.17 -0.04 3.22 2.22 3id0A1 ILE 203 H -0.07 0.47 -0.19 -0.55 8.25 7.92 3id0A1 ILE 203 HA 0.12 0.01 0.40 -0.75 4.18 3.96 3id0A1 ILE 203 HB -0.14 0.13 0.23 -0.04 1.89 2.07 3id0A1 ILE 203 HG12 0.07 -0.06 -0.11 -0.04 1.49 1.35 3id0A1 ILE 203 HG13 -0.05 0.10 0.10 -0.04 1.21 1.32 3id0A1 ILE 203 HG23 0.02 -0.01 -0.13 -0.04 0.93 0.76 3id0A1 ILE 203 HD13 0.01 -0.01 0.01 -0.04 0.88 0.86 3id0A1 VAL 204 H -0.27 0.61 -0.00 -0.55 8.24 8.02 3id0A1 VAL 204 HA -0.07 -0.01 0.28 -0.75 4.13 3.57 3id0A1 VAL 204 HB -0.25 0.10 0.17 -0.04 2.12 2.11 3id0A1 VAL 204 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.78 3id0A1 VAL 204 HG23 -0.56 0.02 0.03 -0.04 0.95 0.40 3id0A1 LYS 205 H -0.08 0.65 -0.19 -0.55 8.42 8.24 3id0A1 LYS 205 HA -0.19 -0.08 0.36 -0.75 4.32 3.66 3id0A1 LYS 205 HB2 -0.21 0.09 0.13 -0.04 1.87 1.84 3id0A1 LYS 205 HB3 -0.24 0.17 0.17 -0.04 1.79 1.86 3id0A1 LYS 205 HG2 -0.81 -0.03 -0.19 -0.04 1.46 0.39 3id0A1 LYS 205 HG3 -0.76 -0.07 0.03 -0.04 1.46 0.62 3id0A1 LYS 205 HD2 -0.30 -0.00 -0.02 -0.04 1.69 1.33 3id0A1 LYS 205 HD3 -0.49 0.04 -0.01 -0.04 1.68 1.17 3id0A1 LYS 205 HE2 -0.54 -0.02 -0.05 -0.04 2.99 2.34 3id0A1 LYS 205 HE3 -0.72 -0.02 -0.03 -0.04 2.99 2.17 3id0A1 TYR 206 H 0.21 0.48 -0.06 -0.55 8.29 8.37 3id0A1 TYR 206 HA 0.49 -0.02 0.38 -0.75 4.56 4.65 3id0A1 TYR 206 HB2 0.21 0.10 0.15 -0.04 3.06 3.48 3id0A1 TYR 206 HB3 0.05 0.14 0.11 -0.04 2.98 3.24 3id0A1 TYR 206 HD2 0.02 0.19 0.10 -0.04 7.15 7.42 3id0A1 TYR 206 HE2 0.04 -0.02 0.01 -0.04 6.85 6.83 3id0A1 LYS 207 H 0.17 0.51 -0.05 -0.55 8.42 8.50 3id0A1 LYS 207 HA 0.09 0.13 0.60 -0.75 4.32 4.38 3id0A1 LYS 207 HB2 0.07 -0.02 -0.04 -0.04 1.87 1.84 3id0A1 LYS 207 HB3 0.10 -0.04 -0.19 -0.04 1.79 1.62 3id0A1 LYS 207 HG2 0.06 0.17 -0.20 -0.04 1.46 1.45 3id0A1 LYS 207 HG3 0.07 0.01 -0.20 -0.04 1.46 1.30 3id0A1 LYS 207 HD2 0.08 -0.02 -0.12 -0.04 1.69 1.58 3id0A1 LYS 207 HD3 0.07 0.02 -0.12 -0.04 1.68 1.61 3id0A1 LYS 207 HE2 0.02 -0.01 -0.14 -0.04 2.99 2.82 3id0A1 LYS 207 HE3 0.04 -0.03 -0.10 -0.04 2.99 2.85 3id0A1 THR 208 H 0.06 0.50 -0.13 -0.55 8.28 8.16 3id0A1 THR 208 HA -0.15 0.20 1.03 -0.75 4.39 4.72 3id0A1 THR 208 HB 0.03 0.11 0.08 -0.04 4.32 4.50 3id0A1 THR 208 HG23 0.07 -0.03 -0.15 -0.04 1.22 1.07 3id0A1 THR 209 H -0.03 0.43 0.14 -0.55 8.28 8.28 3id0A1 THR 209 HA -0.00 -0.01 0.15 -0.75 4.39 3.77 3id0A1 THR 209 HB 0.04 -0.02 0.01 -0.04 4.32 4.31 3id0A1 THR 209 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.11 3id0A1 PHE 210 H 0.12 0.34 -0.19 -0.55 8.34 8.05 3id0A1 PHE 210 HA 0.06 -0.01 0.53 -0.75 4.62 4.46 3id0A1 PHE 210 HB2 0.06 0.15 0.11 -0.04 3.15 3.43 3id0A1 PHE 210 HB3 0.07 -0.03 0.06 -0.04 3.06 3.12 3id0A1 PHE 210 HD2 0.05 0.06 0.05 -0.04 7.28 7.40 3id0A1 PHE 210 HE2 -0.32 -0.02 -0.11 -0.04 7.38 6.89 3id0A1 PHE 210 HZ -0.17 -0.01 -0.05 -0.04 7.32 7.05 3id0A1 TYR 211 H 0.17 0.28 -0.11 -0.55 8.29 8.07 3id0A1 TYR 211 HA 0.02 0.04 0.50 -0.75 4.56 4.37 3id0A1 TYR 211 HB2 -0.00 -0.01 0.04 -0.04 3.06 3.05 3id0A1 TYR 211 HB3 -0.01 0.04 0.01 -0.04 2.98 2.98 3id0A1 TYR 211 HD2 -0.04 -0.02 -0.11 -0.04 7.15 6.94 3id0A1 TYR 211 HE2 -0.02 0.06 0.03 -0.04 6.85 6.89 3id0A1 THR 212 H -0.38 0.25 -0.36 -0.55 8.28 7.24 3id0A1 THR 212 HA -0.47 0.12 0.60 -0.75 4.39 3.89 3id0A1 THR 212 HB -0.58 0.08 -0.04 -0.04 4.32 3.73 3id0A1 THR 212 HG23 -1.56 -0.02 -0.15 -0.04 1.22 -0.55 3id0A1 TYR 213 H -0.14 0.27 -0.04 -0.55 8.29 7.84 3id0A1 TYR 213 HA -0.09 0.21 0.97 -0.75 4.56 4.90 3id0A1 TYR 213 HB2 -0.11 0.16 0.16 -0.04 3.06 3.23 3id0A1 TYR 213 HB3 -0.09 -0.07 0.03 -0.04 2.98 2.82 3id0A1 TYR 213 HD2 -0.08 -0.03 -0.05 -0.04 7.15 6.95 3id0A1 TYR 213 HE2 -0.01 0.01 -0.14 -0.04 6.85 6.67 3id0A1 LEU 214 H -0.01 0.49 0.24 -0.55 8.37 8.54 3id0A1 LEU 214 HA -0.03 -0.01 0.36 -0.75 4.35 3.92 3id0A1 LEU 214 HB2 -0.16 0.00 0.12 -0.04 1.64 1.56 3id0A1 LEU 214 HB3 0.09 0.18 0.29 -0.04 1.64 2.15 3id0A1 LEU 214 HG 0.07 -0.01 -0.18 -0.04 1.64 1.48 3id0A1 LEU 214 HD13 -0.08 -0.02 -0.06 -0.04 0.93 0.73 3id0A1 LEU 214 HD23 0.26 0.00 -0.02 -0.04 0.89 1.09 3id0A1 LEU 215 H 0.06 0.61 -0.01 -0.55 8.37 8.47 3id0A1 LEU 215 HA 0.07 -0.03 0.23 -0.75 4.35 3.87 3id0A1 LEU 215 HB2 0.10 0.04 0.06 -0.04 1.64 1.80 3id0A1 LEU 215 HB3 0.09 0.16 0.05 -0.04 1.64 1.89 3id0A1 LEU 215 HG 0.15 -0.04 -0.17 -0.04 1.64 1.54 3id0A1 LEU 215 HD13 0.16 -0.01 -0.10 -0.04 0.93 0.94 3id0A1 LEU 215 HD23 0.04 0.01 -0.04 -0.04 0.89 0.85 3id0A1 PRO 216 HA 0.03 0.04 0.37 -0.51 4.44 4.38 3id0A1 PRO 216 HB2 -0.01 0.01 -0.06 -0.04 2.28 2.18 3id0A1 PRO 216 HB3 -0.02 0.15 0.14 -0.04 2.02 2.25 3id0A1 PRO 216 HG2 -0.10 0.23 -0.05 -0.04 2.03 2.07 3id0A1 PRO 216 HG3 0.00 0.02 0.01 -0.04 2.03 2.02 3id0A1 PRO 216 HD2 -0.02 0.11 -0.70 -0.04 3.68 3.03 3id0A1 PRO 216 HD3 0.01 0.16 -0.31 -0.04 3.65 3.47 3id0A1 LEU 217 H 0.04 0.56 -0.26 -0.55 8.37 8.17 3id0A1 LEU 217 HA 0.14 0.03 0.34 -0.75 4.35 4.11 3id0A1 LEU 217 HB2 0.10 0.17 0.12 -0.04 1.64 1.99 3id0A1 LEU 217 HB3 0.39 -0.08 -0.04 -0.04 1.64 1.87 3id0A1 LEU 217 HG 0.07 0.04 0.02 -0.04 1.64 1.73 3id0A1 LEU 217 HD13 0.03 -0.01 -0.09 -0.04 0.93 0.82 3id0A1 LEU 217 HD23 -0.13 -0.01 -0.06 -0.04 0.89 0.64 3id0A1 VAL 218 H -0.04 0.66 -0.06 -0.55 8.24 8.24 3id0A1 VAL 218 HA -0.34 0.02 0.54 -0.75 4.13 3.59 3id0A1 VAL 218 HB -0.18 0.14 0.05 -0.04 2.12 2.09 3id0A1 VAL 218 HG13 -0.78 -0.02 -0.04 -0.04 0.97 0.08 3id0A1 VAL 218 HG23 -0.11 0.02 0.00 -0.04 0.95 0.82 3id0A1 MET 219 H -0.08 0.58 -0.18 -0.55 8.47 8.24 3id0A1 MET 219 HA -0.07 -0.01 0.53 -0.75 4.52 4.22 3id0A1 MET 219 HB2 0.10 0.02 0.08 -0.04 2.15 2.31 3id0A1 MET 219 HB3 0.03 0.09 0.14 -0.04 2.03 2.25 3id0A1 MET 219 HG2 0.06 0.01 -0.15 -0.04 2.63 2.51 3id0A1 MET 219 HG3 -0.00 -0.10 0.00 -0.04 2.56 2.42 3id0A1 MET 219 HE3 0.32 0.01 -0.06 -0.04 2.10 2.32 3id0A1 GLY 220 H -0.04 0.60 -0.14 -0.55 8.43 8.30 3id0A1 GLY 220 HA2 -0.05 0.11 0.58 -0.51 4.01 4.14 3id0A1 GLY 220 HA3 0.02 0.06 0.32 -0.51 4.01 3.91 3id0A1 LEU 221 H -0.19 0.34 -0.35 -0.55 8.37 7.63 3id0A1 LEU 221 HA -0.33 0.05 0.37 -0.75 4.35 3.68 3id0A1 LEU 221 HB2 -0.48 0.20 0.15 -0.04 1.64 1.46 3id0A1 LEU 221 HB3 -0.37 -0.17 -0.16 -0.04 1.64 0.91 3id0A1 LEU 221 HG -0.37 0.24 0.04 -0.04 1.64 1.51 3id0A1 LEU 221 HD13 -0.56 -0.03 -0.07 -0.04 0.93 0.24 3id0A1 LEU 221 HD23 -0.57 0.02 -0.15 -0.04 0.89 0.14 3id0A1 PHE 222 H -0.33 0.50 -0.20 -0.55 8.34 7.76 3id0A1 PHE 222 HA -0.23 -0.05 0.49 -0.75 4.62 4.08 3id0A1 PHE 222 HB2 -0.30 0.11 0.19 -0.04 3.15 3.11 3id0A1 PHE 222 HB3 -0.40 -0.03 0.03 -0.04 3.06 2.61 3id0A1 PHE 222 HD2 -0.07 -0.06 -0.05 -0.04 7.28 7.06 3id0A1 PHE 222 HE2 -0.00 -0.01 -0.06 -0.04 7.38 7.26 3id0A1 PHE 222 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.23 3id0A1 VAL 223 H -0.32 0.58 -0.07 -0.55 8.24 7.89 3id0A1 VAL 223 HA -0.90 0.00 0.36 -0.75 4.13 2.83 3id0A1 VAL 223 HB -0.20 -0.02 0.04 -0.04 2.12 1.90 3id0A1 VAL 223 HG13 -0.42 0.03 -0.08 -0.04 0.97 0.47 3id0A1 VAL 223 HG23 -0.12 0.03 0.08 -0.04 0.95 0.89 3id0A1 SER 224 H -0.21 0.30 -0.45 -0.55 8.46 7.55 3id0A1 SER 224 HA -0.11 0.09 0.60 -0.75 4.49 4.32 3id0A1 SER 224 HB2 -0.40 -0.01 0.07 -0.04 3.95 3.57 3id0A1 SER 224 HB3 -0.35 -0.05 0.00 -0.04 3.93 3.49 3id0A1 GLU 225 H -0.16 0.30 -0.39 -0.55 8.60 7.80 3id0A1 GLU 225 HA -0.04 -0.02 0.37 -0.75 4.29 3.85 3id0A1 GLU 225 HB2 -0.02 0.14 0.37 -0.04 2.09 2.54 3id0A1 GLU 225 HB3 -0.00 -0.11 0.21 -0.04 1.99 2.05 3id0A1 GLU 225 HG2 -0.01 0.08 -0.49 -0.04 2.34 1.88 3id0A1 GLU 225 HG3 0.04 -0.01 -0.09 -0.04 2.34 2.24 3id0A1 ALA 226 H -0.26 0.70 0.11 -0.55 8.40 8.40 3id0A1 ALA 226 HA -0.22 0.22 0.84 -0.75 4.34 4.42 3id0A1 ALA 226 HB3 -0.91 0.03 -0.03 -0.04 1.41 0.46 3id0A1 ALA 227 H -0.08 0.19 -0.12 -0.55 8.40 7.84 3id0A1 ALA 227 HA -0.19 0.05 0.34 -0.75 4.34 3.79 3id0A1 ALA 227 HB3 0.09 0.01 -0.00 -0.04 1.41 1.47 3id0A1 ALA 228 H -0.05 0.09 -0.28 -0.55 8.40 7.62 3id0A1 ALA 228 HA -0.02 0.09 0.38 -0.75 4.34 4.04 3id0A1 ALA 228 HB3 -0.02 0.01 0.03 -0.04 1.41 1.39 3id0A1 SER 229 H -0.07 0.16 -0.33 -0.55 8.46 7.67 3id0A1 SER 229 HA -0.00 0.08 0.38 -0.75 4.49 4.19 3id0A1 SER 229 HB2 0.05 0.04 0.10 -0.04 3.95 4.11 3id0A1 SER 229 HB3 -0.01 -0.05 0.11 -0.04 3.93 3.93 3id0A1 VAL 230 H -0.09 0.21 -0.26 -0.55 8.24 7.55 3id0A1 VAL 230 HA -0.01 0.14 0.75 -0.75 4.13 4.26 3id0A1 VAL 230 HB -0.07 -0.05 0.04 -0.04 2.12 2.00 3id0A1 VAL 230 HG13 -0.27 0.04 -0.07 -0.04 0.97 0.62 3id0A1 VAL 230 HG23 -0.25 -0.00 -0.29 -0.04 0.95 0.37 3id0A1 GLU 231 H -0.01 0.14 0.13 -0.55 8.60 8.32 3id0A1 GLU 231 HA -0.01 0.22 0.88 -0.75 4.29 4.62 3id0A1 GLU 231 HB2 -0.00 0.10 0.14 -0.04 2.09 2.29 3id0A1 GLU 231 HB3 -0.00 -0.16 0.14 -0.04 1.99 1.92 3id0A1 GLU 231 HG2 -0.00 0.13 0.04 -0.04 2.34 2.47 3id0A1 GLU 231 HG3 -0.00 0.05 0.03 -0.04 2.34 2.37 3id0A1 MET 232 H -0.02 0.32 0.14 -0.55 8.47 8.37 3id0A1 MET 232 HA -0.04 0.05 0.26 -0.75 4.52 4.04 3id0A1 MET 232 HB2 0.00 0.03 0.12 -0.04 2.15 2.26 3id0A1 MET 232 HB3 0.01 0.00 -0.01 -0.04 2.03 1.99 3id0A1 MET 232 HG2 -0.03 0.18 0.03 -0.04 2.63 2.77 3id0A1 MET 232 HG3 0.01 0.02 0.01 -0.04 2.56 2.57 3id0A1 MET 232 HE3 -0.02 -0.02 0.02 -0.04 2.10 2.03 3id0A1 ASN 233 H 0.00 0.13 -0.23 -0.55 8.53 7.89 3id0A1 ASN 233 HA 0.01 0.11 0.50 -0.75 4.76 4.62 3id0A1 ASN 233 HB2 0.00 -0.00 0.03 -0.04 2.88 2.87 3id0A1 ASN 233 HB3 0.01 0.06 -0.03 -0.04 2.79 2.78 3id0A1 ASN 233 HD21 0.02 0.04 -0.01 -0.04 7.03 7.04 3id0A1 ASN 233 HD22 0.01 0.03 -0.01 -0.04 7.74 7.73 3id0A1 LEU 234 H -0.01 0.30 -0.23 -0.55 8.37 7.89 3id0A1 LEU 234 HA -0.02 0.11 0.58 -0.75 4.35 4.26 3id0A1 LEU 234 HB2 0.01 0.20 0.17 -0.04 1.64 1.97 3id0A1 LEU 234 HB3 0.00 0.02 -0.04 -0.04 1.64 1.59 3id0A1 LEU 234 HG -0.01 -0.06 -0.01 -0.04 1.64 1.52 3id0A1 LEU 234 HD13 -0.00 0.01 -0.09 -0.04 0.93 0.81 3id0A1 LEU 234 HD23 -0.03 0.01 0.01 -0.04 0.89 0.85 3id0A1 VAL 235 H -0.00 0.29 -0.11 -0.55 8.24 7.87 3id0A1 VAL 235 HA 0.05 0.06 0.38 -0.75 4.13 3.86 3id0A1 VAL 235 HB -0.03 0.07 0.10 -0.04 2.12 2.22 3id0A1 VAL 235 HG13 0.03 0.00 -0.15 -0.04 0.97 0.81 3id0A1 VAL 235 HG23 0.11 0.03 -0.07 -0.04 0.95 0.98 3id0A1 GLU 236 H -0.05 0.55 -0.12 -0.55 8.60 8.43 3id0A1 GLU 236 HA -0.33 0.01 0.42 -0.75 4.29 3.63 3id0A1 GLU 236 HB2 -0.01 0.08 0.10 -0.04 2.09 2.22 3id0A1 GLU 236 HB3 0.01 -0.01 0.02 -0.04 1.99 1.96 3id0A1 GLU 236 HG2 0.02 -0.04 0.02 -0.04 2.34 2.30 3id0A1 GLU 236 HG3 -0.01 0.16 0.11 -0.04 2.34 2.56 3id0A1 ARG 237 H -0.07 0.30 -0.44 -0.55 8.46 7.71 3id0A1 ARG 237 HA -0.01 0.03 0.43 -0.75 4.34 4.04 3id0A1 ARG 237 HB2 -0.04 0.09 0.26 -0.04 1.90 2.17 3id0A1 ARG 237 HB3 -0.05 -0.03 -0.00 -0.04 1.80 1.68 3id0A1 ARG 237 HG2 -0.00 -0.04 0.03 -0.04 1.67 1.62 3id0A1 ARG 237 HG3 0.01 -0.02 0.03 -0.04 1.67 1.65 3id0A1 ARG 237 HD2 0.00 -0.04 -0.02 -0.04 3.22 3.12 3id0A1 ARG 237 HD3 -0.01 0.05 -0.06 -0.04 3.22 3.16 3id0A1 VAL 238 H -0.10 0.72 -0.00 -0.55 8.24 8.31 3id0A1 VAL 238 HA -0.15 0.06 0.55 -0.75 4.13 3.83 3id0A1 VAL 238 HB -0.10 0.07 0.08 -0.04 2.12 2.12 3id0A1 VAL 238 HG13 -0.08 0.01 -0.02 -0.04 0.97 0.84 3id0A1 VAL 238 HG23 -0.20 -0.01 0.01 -0.04 0.95 0.71 3id0A1 ALA 239 H -0.18 0.66 -0.12 -0.55 8.40 8.21 3id0A1 ALA 239 HA -0.12 0.01 0.35 -0.75 4.34 3.83 3id0A1 ALA 239 HB3 -0.17 0.00 -0.01 -0.04 1.41 1.19 3id0A1 HIS 240 H -0.30 0.46 -0.26 -0.55 8.41 7.77 3id0A1 HIS 240 HA -0.16 0.01 0.55 -0.75 4.63 4.28 3id0A1 HIS 240 HB2 -0.13 0.12 0.09 -0.04 3.26 3.30 3id0A1 HIS 240 HB3 -0.16 -0.05 0.08 -0.04 3.20 3.02 3id0A1 HIS 240 HD2 -0.13 -0.04 -0.09 -0.04 6.97 6.67 3id0A1 HIS 240 HE1 -1.51 -0.04 -0.06 -0.04 7.75 6.10 3id0A1 LEU 241 H -0.08 0.30 -0.43 -0.55 8.37 7.62 3id0A1 LEU 241 HA 0.01 0.08 0.62 -0.75 4.35 4.30 3id0A1 LEU 241 HB2 -0.09 0.10 0.10 -0.04 1.64 1.71 3id0A1 LEU 241 HB3 -0.17 0.08 0.20 -0.04 1.64 1.70 3id0A1 LEU 241 HG -0.27 -0.02 -0.19 -0.04 1.64 1.12 3id0A1 LEU 241 HD13 -0.07 -0.02 0.02 -0.04 0.93 0.82 3id0A1 LEU 241 HD23 -0.23 0.00 -0.11 -0.04 0.89 0.51 3id0A1 ILE 242 H -0.18 0.60 0.11 -0.55 8.25 8.23 3id0A1 ILE 242 HA 0.06 0.04 0.46 -0.75 4.18 3.99 3id0A1 ILE 242 HB -0.61 0.04 0.03 -0.04 1.89 1.31 3id0A1 ILE 242 HG12 -0.20 -0.02 0.04 -0.04 1.49 1.26 3id0A1 ILE 242 HG13 -0.27 0.10 0.15 -0.04 1.21 1.14 3id0A1 ILE 242 HG23 -0.18 -0.00 -0.08 -0.04 0.93 0.62 3id0A1 ILE 242 HD13 -0.19 -0.01 -0.04 -0.04 0.88 0.60 3id0A1 GLY 243 H -0.03 0.39 -0.41 -0.55 8.43 7.84 3id0A1 GLY 243 HA2 0.54 0.02 0.33 -0.51 4.01 4.39 3id0A1 GLY 243 HA3 0.22 0.11 0.23 -0.51 4.01 4.05 3id0A1 GLU 244 H 0.12 0.43 -0.30 -0.55 8.60 8.30 3id0A1 GLU 244 HA 0.12 -0.01 0.44 -0.75 4.29 4.08 3id0A1 GLU 244 HB2 0.10 0.18 0.21 -0.04 2.09 2.54 3id0A1 GLU 244 HB3 0.20 0.11 0.19 -0.04 1.99 2.44 3id0A1 GLU 244 HG2 0.28 -0.06 -0.14 -0.04 2.34 2.37 3id0A1 GLU 244 HG3 0.13 -0.03 0.04 -0.04 2.34 2.44 3id0A1 TYR 245 H 0.33 0.59 -0.13 -0.55 8.29 8.52 3id0A1 TYR 245 HA 0.32 -0.03 0.37 -0.75 4.56 4.46 3id0A1 TYR 245 HB2 0.15 0.03 0.09 -0.04 3.06 3.29 3id0A1 TYR 245 HB3 0.32 0.14 0.13 -0.04 2.98 3.53 3id0A1 TYR 245 HD2 0.05 0.01 -0.14 -0.04 7.15 7.03 3id0A1 TYR 245 HE2 -0.12 0.03 -0.08 -0.04 6.85 6.64 3id0A1 PHE 246 H 0.50 0.66 -0.17 -0.55 8.34 8.77 3id0A1 PHE 246 HA 0.15 0.03 0.31 -0.75 4.62 4.35 3id0A1 PHE 246 HB2 0.47 0.05 0.06 -0.04 3.15 3.69 3id0A1 PHE 246 HB3 0.32 0.09 0.07 -0.04 3.06 3.51 3id0A1 PHE 246 HD2 0.14 0.03 -0.13 -0.04 7.28 7.27 3id0A1 PHE 246 HE2 -0.10 0.00 -0.04 -0.04 7.38 7.20 3id0A1 PHE 246 HZ -0.11 -0.03 -0.02 -0.04 7.32 7.11 3id0A1 GLN 247 H 0.23 0.47 -0.38 -0.55 8.47 8.24 3id0A1 GLN 247 HA -0.01 0.05 0.60 -0.75 4.36 4.24 3id0A1 GLN 247 HB2 0.14 0.03 0.07 -0.04 2.15 2.35 3id0A1 GLN 247 HB3 0.09 0.11 0.12 -0.04 2.02 2.30 3id0A1 GLN 247 HG2 0.02 -0.01 -0.01 -0.04 2.40 2.35 3id0A1 GLN 247 HG3 0.11 -0.08 -0.11 -0.04 2.39 2.27 3id0A1 GLN 247 HE21 0.06 0.03 -0.05 -0.04 6.97 6.98 3id0A1 GLN 247 HE22 0.10 -0.08 -0.03 -0.04 7.69 7.63 3id0A1 VAL 248 H 0.02 0.58 -0.02 -0.55 8.24 8.28 3id0A1 VAL 248 HA -0.06 -0.08 0.53 -0.75 4.13 3.76 3id0A1 VAL 248 HB -0.18 0.15 0.18 -0.04 2.12 2.23 3id0A1 VAL 248 HG13 -1.13 -0.03 -0.11 -0.04 0.97 -0.34 3id0A1 VAL 248 HG23 -0.29 0.03 -0.00 -0.04 0.95 0.64 3id0A1 GLN 249 H -0.28 0.73 -0.08 -0.55 8.47 8.30 3id0A1 GLN 249 HA -0.33 -0.01 0.42 -0.75 4.36 3.69 3id0A1 GLN 249 HB2 -0.33 0.16 0.10 -0.04 2.15 2.05 3id0A1 GLN 249 HB3 -0.27 0.02 -0.09 -0.04 2.02 1.64 3id0A1 GLN 249 HG2 -0.15 -0.02 -0.02 -0.04 2.40 2.17 3id0A1 GLN 249 HG3 -0.62 -0.00 -0.04 -0.04 2.39 1.69 3id0A1 GLN 249 HE21 0.13 0.53 0.07 -0.04 6.97 7.65 3id0A1 GLN 249 HE22 0.11 -0.05 -0.07 -0.04 7.69 7.64 3id0A1 ASP 250 H -0.28 0.43 -0.25 -0.55 8.40 7.75 3id0A1 ASP 250 HA -0.19 0.03 0.29 -0.75 4.63 4.01 3id0A1 ASP 250 HB2 -0.32 0.15 0.17 -0.04 2.71 2.66 3id0A1 ASP 250 HB3 -0.08 0.10 0.09 -0.04 2.70 2.76 3id0A1 ASP 251 H -0.06 0.40 -0.48 -0.55 8.40 7.71 3id0A1 ASP 251 HA 0.04 0.04 0.53 -0.75 4.63 4.48 3id0A1 ASP 251 HB2 0.09 0.25 0.23 -0.04 2.71 3.24 3id0A1 ASP 251 HB3 0.15 -0.25 0.08 -0.04 2.70 2.64 3id0A1 VAL 252 H -0.11 0.52 0.01 -0.55 8.24 8.10 3id0A1 VAL 252 HA 0.12 -0.03 0.50 -0.75 4.13 3.98 3id0A1 VAL 252 HB -0.32 0.16 0.11 -0.04 2.12 2.02 3id0A1 VAL 252 HG13 -0.07 -0.02 -0.04 -0.04 0.97 0.80 3id0A1 VAL 252 HG23 -0.30 0.05 0.02 -0.04 0.95 0.68 3id0A1 MET 253 H -0.11 0.61 -0.09 -0.55 8.47 8.34 3id0A1 MET 253 HA -0.02 0.01 0.40 -0.75 4.52 4.15 3id0A1 MET 253 HB2 -0.11 0.09 0.05 -0.04 2.15 2.13 3id0A1 MET 253 HB3 -0.07 -0.00 -0.07 -0.04 2.03 1.85 3id0A1 MET 253 HG2 -0.07 0.09 0.02 -0.04 2.63 2.62 3id0A1 MET 253 HG3 -0.10 -0.08 -0.02 -0.04 2.56 2.32 3id0A1 MET 253 HE3 -0.16 -0.01 -0.15 -0.04 2.10 1.74 3id0A1 ASP 254 H -0.03 0.26 -0.48 -0.55 8.40 7.61 3id0A1 ASP 254 HA -0.02 0.06 0.37 -0.75 4.63 4.29 3id0A1 ASP 254 HB2 0.00 0.14 0.17 -0.04 2.71 2.99 3id0A1 ASP 254 HB3 0.01 0.19 0.20 -0.04 2.70 3.07 3id0A1 CYS 255 H -0.05 0.25 -0.22 -0.55 8.50 7.93 3id0A1 CYS 255 HA -0.18 0.04 0.61 -0.75 4.58 4.30 3id0A1 CYS 255 HB2 -0.14 -0.10 0.10 -0.04 2.97 2.79 3id0A1 CYS 255 HB3 -0.53 0.07 0.18 -0.04 2.97 2.65 3id0A1 PHE 256 H 0.03 0.57 0.12 -0.55 8.34 8.51 3id0A1 PHE 256 HA 0.01 0.17 0.63 -0.75 4.62 4.68 3id0A1 PHE 256 HB2 -0.04 0.05 0.02 -0.04 3.15 3.14 3id0A1 PHE 256 HB3 -0.01 -0.02 0.10 -0.04 3.06 3.09 3id0A1 PHE 256 HD2 -0.00 0.08 0.04 -0.04 7.28 7.36 3id0A1 PHE 256 HE2 0.03 0.00 -0.02 -0.04 7.38 7.36 3id0A1 PHE 256 HZ 0.19 -0.07 -0.11 -0.04 7.32 7.29 3id0A1 THR 257 H 0.03 0.38 -0.07 -0.55 8.28 8.07 3id0A1 THR 257 HA 0.03 0.17 0.96 -0.75 4.39 4.80 3id0A1 THR 257 HB -0.01 0.17 0.20 -0.04 4.32 4.63 3id0A1 THR 257 HG23 -0.02 0.02 -0.08 -0.04 1.22 1.11 3id0A1 PRO 258 HA 0.00 0.15 0.43 -0.51 4.44 4.52 3id0A1 PRO 258 HB2 0.00 -0.16 0.08 -0.04 2.28 2.16 3id0A1 PRO 258 HB3 0.00 0.04 0.11 -0.04 2.02 2.14 3id0A1 PRO 258 HG2 0.01 0.02 0.11 -0.04 2.03 2.13 3id0A1 PRO 258 HG3 0.02 0.09 0.10 -0.04 2.03 2.20 3id0A1 PRO 258 HD2 0.01 0.05 0.23 -0.04 3.68 3.92 3id0A1 PRO 258 HD3 0.03 0.33 0.35 -0.04 3.65 4.32 3id0A1 PRO 259 HA -0.01 0.21 0.38 -0.51 4.44 4.51 3id0A1 PRO 259 HB2 -0.01 -0.01 -0.00 -0.04 2.28 2.22 3id0A1 PRO 259 HB3 -0.01 0.04 -0.12 -0.04 2.02 1.90 3id0A1 PRO 259 HG2 -0.01 0.02 0.11 -0.04 2.03 2.11 3id0A1 PRO 259 HG3 -0.01 0.08 0.21 -0.04 2.03 2.27 3id0A1 PRO 259 HD2 -0.00 0.04 0.22 -0.04 3.68 3.89 3id0A1 PRO 259 HD3 -0.01 0.23 0.27 -0.04 3.65 4.11 3id0A1 GLU 260 H -0.00 0.10 -0.22 -0.55 8.60 7.94 3id0A1 GLU 260 HA -0.00 0.09 0.31 -0.75 4.29 3.94 3id0A1 GLU 260 HB2 -0.00 -0.01 -0.02 -0.04 2.09 2.02 3id0A1 GLU 260 HB3 -0.00 0.05 0.01 -0.04 1.99 2.01 3id0A1 GLU 260 HG2 -0.00 0.03 0.00 -0.04 2.34 2.33 3id0A1 GLU 260 HG3 -0.00 0.01 0.01 -0.04 2.34 2.31 3id0A1 GLN 261 H -0.00 0.14 -0.24 -0.55 8.47 7.82 3id0A1 GLN 261 HA -0.01 0.08 0.58 -0.75 4.36 4.26 3id0A1 GLN 261 HB2 -0.00 -0.06 0.05 -0.04 2.15 2.09 3id0A1 GLN 261 HB3 -0.01 0.09 0.12 -0.04 2.02 2.18 3id0A1 GLN 261 HG2 -0.01 -0.03 -0.04 -0.04 2.40 2.28 3id0A1 GLN 261 HG3 -0.02 0.09 -0.35 -0.04 2.39 2.07 3id0A1 GLN 261 HE21 -0.02 -0.09 -0.17 -0.04 6.97 6.66 3id0A1 GLN 261 HE22 -0.03 0.16 -0.58 -0.04 7.69 7.20 3id0A1 LEU 262 H -0.01 0.47 -0.07 -0.55 8.37 8.21 3id0A1 LEU 262 HA -0.03 0.01 0.28 -0.75 4.35 3.86 3id0A1 LEU 262 HB2 -0.02 0.17 -0.14 -0.04 1.64 1.61 3id0A1 LEU 262 HB3 -0.01 -0.22 0.03 -0.04 1.64 1.39 3id0A1 LEU 262 HG -0.03 0.05 -0.05 -0.04 1.64 1.57 3id0A1 LEU 262 HD13 -0.02 -0.01 -0.17 -0.04 0.93 0.69 3id0A1 LEU 262 HD23 -0.05 -0.03 0.01 -0.04 0.89 0.78 3id0A1 GLY 263 H -0.01 0.98 -0.07 -0.55 8.43 8.79 3id0A1 GLY 263 HA2 0.00 0.06 0.21 -0.51 4.01 3.77 3id0A1 GLY 263 HA3 -0.00 0.06 0.59 -0.51 4.01 4.15 3id0A1 LYS 264 H -0.01 0.12 -0.31 -0.55 8.42 7.67 3id0A1 LYS 264 HA 0.02 0.27 0.84 -0.75 4.32 4.70 3id0A1 LYS 264 HB2 -0.00 -0.02 -0.11 -0.04 1.87 1.69 3id0A1 LYS 264 HB3 0.02 0.05 -0.06 -0.04 1.79 1.75 3id0A1 LYS 264 HG2 0.02 0.06 -0.07 -0.04 1.46 1.43 3id0A1 LYS 264 HG3 0.00 0.04 -0.31 -0.04 1.46 1.14 3id0A1 LYS 264 HD2 0.02 0.01 -0.05 -0.04 1.69 1.63 3id0A1 LYS 264 HD3 0.02 -0.04 -0.04 -0.04 1.68 1.59 3id0A1 LYS 264 HE2 -0.03 0.03 -0.06 -0.04 2.99 2.89 3id0A1 LYS 264 HE3 -0.02 0.01 -0.10 -0.04 2.99 2.84 3id0A1 VAL 265 H 0.01 0.16 0.16 -0.55 8.24 8.03 3id0A1 VAL 265 HA -0.00 0.13 0.93 -0.75 4.13 4.42 3id0A1 VAL 265 HB 0.01 -0.11 0.17 -0.04 2.12 2.15 3id0A1 VAL 265 HG13 -0.01 0.07 0.01 -0.04 0.97 1.00 3id0A1 VAL 265 HG23 -0.00 0.00 -0.05 -0.04 0.95 0.85 3id0A1 GLY 266 H -0.01 0.18 0.18 -0.55 8.43 8.24 3id0A1 GLY 266 HA2 -0.00 -0.05 0.42 -0.51 4.01 3.87 3id0A1 GLY 266 HA3 -0.02 0.19 0.40 -0.51 4.01 4.06 3id0A1 THR 267 H 0.01 -0.20 0.25 -0.55 8.28 7.79 3id0A1 THR 267 HA -0.01 0.16 0.67 -0.75 4.39 4.46 3id0A1 THR 267 HB 0.02 0.14 -0.04 -0.04 4.32 4.40 3id0A1 THR 267 HG23 0.03 0.02 -0.10 -0.04 1.22 1.13 3id0A1 ASP 268 H 0.02 -0.06 0.18 -0.55 8.40 7.99 3id0A1 ASP 268 HA 0.05 0.16 0.31 -0.75 4.63 4.39 3id0A1 ASP 268 HB2 0.08 -0.03 0.17 -0.04 2.71 2.89 3id0A1 ASP 268 HB3 0.15 0.02 0.01 -0.04 2.70 2.83 3id0A1 ILE 269 H 0.01 0.11 -0.04 -0.55 8.25 7.78 3id0A1 ILE 269 HA -0.36 0.07 0.39 -0.75 4.18 3.53 3id0A1 ILE 269 HB -0.08 0.03 0.06 -0.04 1.89 1.86 3id0A1 ILE 269 HG12 0.06 0.07 0.01 -0.04 1.49 1.59 3id0A1 ILE 269 HG13 0.30 -0.04 0.03 -0.04 1.21 1.46 3id0A1 ILE 269 HG23 -0.12 0.03 -0.02 -0.04 0.93 0.78 3id0A1 ILE 269 HD13 0.04 -0.02 0.02 -0.04 0.88 0.87 3id0A1 GLU 270 H -0.10 0.07 -0.33 -0.55 8.60 7.70 3id0A1 GLU 270 HA -0.14 0.13 0.08 -0.75 4.29 3.61 3id0A1 GLU 270 HB2 -0.05 0.15 -0.05 -0.04 2.09 2.11 3id0A1 GLU 270 HB3 -0.05 -0.02 -0.12 -0.04 1.99 1.76 3id0A1 GLU 270 HG2 -0.05 0.02 0.01 -0.04 2.34 2.28 3id0A1 GLU 270 HG3 -0.08 0.06 -0.03 -0.04 2.34 2.25 3id0A1 ASP 271 H -0.09 0.22 -0.48 -0.55 8.40 7.51 3id0A1 ASP 271 HA -0.03 0.19 0.73 -0.75 4.63 4.77 3id0A1 ASP 271 HB2 0.00 -0.06 0.08 -0.04 2.71 2.69 3id0A1 ASP 271 HB3 0.02 -0.04 0.08 -0.04 2.70 2.72 3id0A1 ALA 272 H -0.27 0.22 -0.18 -0.55 8.40 7.63 3id0A1 ALA 272 HA -0.51 -0.05 0.33 -0.75 4.34 3.35 3id0A1 ALA 272 HB3 0.09 0.04 0.05 -0.04 1.41 1.55 3id0A1 LYS 273 H 0.08 0.32 -0.08 -0.55 8.42 8.19 3id0A1 LYS 273 HA 0.17 0.16 0.34 -0.75 4.32 4.24 3id0A1 LYS 273 HB2 0.15 -0.18 0.04 -0.04 1.87 1.83 3id0A1 LYS 273 HB3 0.13 -0.02 -0.09 -0.04 1.79 1.78 3id0A1 LYS 273 HG2 0.07 0.08 -0.09 -0.04 1.46 1.47 3id0A1 LYS 273 HG3 0.08 -0.09 -0.05 -0.04 1.46 1.36 3id0A1 LYS 273 HD2 0.08 -0.06 -0.07 -0.04 1.69 1.59 3id0A1 LYS 273 HD3 0.09 0.06 -0.03 -0.04 1.68 1.76 3id0A1 LYS 273 HE2 0.06 0.03 -0.08 -0.04 2.99 2.96 3id0A1 LYS 273 HE3 0.05 0.12 -0.06 -0.04 2.99 3.07 3id0A1 CYS 274 H 0.06 0.21 0.06 -0.55 8.50 8.28 3id0A1 CYS 274 HA -0.64 0.11 0.58 -0.75 4.58 3.88 3id0A1 CYS 274 HB2 -0.44 0.18 0.08 -0.04 2.97 2.75 3id0A1 CYS 274 HB3 -0.09 -0.03 0.21 -0.04 2.97 3.02 3id0A1 SER 275 H 0.18 0.44 -0.13 -0.55 8.46 8.42 3id0A1 SER 275 HA 0.27 0.20 0.51 -0.75 4.49 4.71 3id0A1 SER 275 HB2 0.16 0.02 0.10 -0.04 3.95 4.19 3id0A1 SER 275 HB3 0.20 0.09 -0.03 -0.04 3.93 4.15 3id0A1 TRP 276 H 0.18 0.21 0.13 -0.55 7.97 7.94 3id0A1 TRP 276 HA -0.91 0.12 0.35 -0.75 4.62 3.43 3id0A1 TRP 276 HB2 -0.34 0.07 0.12 -0.04 3.23 3.04 3id0A1 TRP 276 HB3 -0.18 0.00 0.09 -0.04 3.23 3.10 3id0A1 TRP 276 HD1 -0.50 0.02 -0.01 -0.04 7.22 6.70 3id0A1 TRP 276 HE1 -0.48 0.03 -0.03 -0.04 10.20 9.67 3id0A1 TRP 276 HE3 -0.13 -0.04 -0.26 -0.04 7.59 7.12 3id0A1 TRP 276 HZ2 -0.06 0.07 -0.12 -0.04 7.44 7.29 3id0A1 TRP 276 HZ3 -0.02 -0.01 -0.11 -0.04 7.13 6.95 3id0A1 TRP 276 HH2 0.15 -0.03 -0.24 -0.04 7.19 7.03 3id0A1 LEU 277 H 0.05 0.06 -0.27 -0.55 8.37 7.66 3id0A1 LEU 277 HA -0.39 0.11 0.40 -0.75 4.35 3.71 3id0A1 LEU 277 HB2 -0.21 -0.05 0.03 -0.04 1.64 1.36 3id0A1 LEU 277 HB3 -1.03 0.07 -0.06 -0.04 1.64 0.57 3id0A1 LEU 277 HG 0.17 -0.07 -0.12 -0.04 1.64 1.57 3id0A1 LEU 277 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 3id0A1 LEU 277 HD23 0.19 0.01 -0.06 -0.04 0.89 1.00 3id0A1 ALA 278 H 0.00 0.04 -0.16 -0.55 8.40 7.74 3id0A1 ALA 278 HA 0.10 0.06 0.41 -0.75 4.34 4.15 3id0A1 ALA 278 HB3 0.34 0.04 0.07 -0.04 1.41 1.81 3id0A1 VAL 279 H -0.19 0.47 -0.31 -0.55 8.24 7.65 3id0A1 VAL 279 HA -0.01 0.14 0.27 -0.75 4.13 3.77 3id0A1 VAL 279 HB -0.48 -0.01 -0.05 -0.04 2.12 1.55 3id0A1 VAL 279 HG13 -0.18 0.03 -0.49 -0.04 0.97 0.28 3id0A1 VAL 279 HG23 -0.14 0.00 -0.23 -0.04 0.95 0.54 3id0A1 THR 280 H -0.68 0.58 -0.11 -0.55 8.28 7.52 3id0A1 THR 280 HA -0.48 0.03 0.41 -0.75 4.39 3.60 3id0A1 THR 280 HB -0.98 0.00 0.13 -0.04 4.32 3.43 3id0A1 THR 280 HG23 -0.54 -0.01 -0.08 -0.04 1.22 0.55 3id0A1 PHE 281 H -0.20 0.65 -0.14 -0.55 8.34 8.10 3id0A1 PHE 281 HA -0.18 0.03 0.45 -0.75 4.62 4.17 3id0A1 PHE 281 HB2 -0.04 -0.04 0.07 -0.04 3.15 3.10 3id0A1 PHE 281 HB3 -0.22 0.13 0.17 -0.04 3.06 3.10 3id0A1 PHE 281 HD2 -0.39 0.05 -0.08 -0.04 7.28 6.82 3id0A1 PHE 281 HE2 -0.19 0.05 -0.08 -0.04 7.38 7.12 3id0A1 PHE 281 HZ -0.02 0.02 -0.15 -0.04 7.32 7.13 3id0A1 LEU 282 H -0.15 0.58 -0.05 -0.55 8.37 8.21 3id0A1 LEU 282 HA -0.44 -0.04 0.45 -0.75 4.35 3.56 3id0A1 LEU 282 HB2 -0.14 0.16 0.15 -0.04 1.64 1.76 3id0A1 LEU 282 HB3 -0.18 -0.02 0.07 -0.04 1.64 1.48 3id0A1 LEU 282 HG -0.59 0.02 0.10 -0.04 1.64 1.13 3id0A1 LEU 282 HD13 -0.26 -0.00 -0.03 -0.04 0.93 0.60 3id0A1 LEU 282 HD23 -0.48 -0.02 0.00 -0.04 0.89 0.35 3id0A1 GLY 283 H -0.24 0.20 -0.68 -0.55 8.43 7.16 3id0A1 GLY 283 HA2 -0.14 -0.01 0.46 -0.51 4.01 3.81 3id0A1 GLY 283 HA3 -0.18 -0.03 0.33 -0.51 4.01 3.62 3id0A1 LYS 284 H -0.31 0.33 -0.25 -0.55 8.42 7.64 3id0A1 LYS 284 HA -0.15 0.12 0.82 -0.75 4.32 4.36 3id0A1 LYS 284 HB2 -0.11 -0.08 0.12 -0.04 1.87 1.74 3id0A1 LYS 284 HB3 -0.13 -0.02 -0.13 -0.04 1.79 1.47 3id0A1 LYS 284 HG2 -0.22 0.14 0.11 -0.04 1.46 1.45 3id0A1 LYS 284 HG3 -0.20 -0.06 -0.15 -0.04 1.46 1.02 3id0A1 LYS 284 HD2 -0.08 -0.09 -0.02 -0.04 1.69 1.46 3id0A1 LYS 284 HD3 -0.06 0.06 -0.03 -0.04 1.68 1.61 3id0A1 LYS 284 HE2 -0.05 0.00 0.01 -0.04 2.99 2.92 3id0A1 LYS 284 HE3 -0.06 -0.06 0.01 -0.04 2.99 2.83 3id0A1 ALA 285 H -0.51 0.45 0.21 -0.55 8.40 8.00 3id0A1 ALA 285 HA -0.36 -0.03 0.42 -0.75 4.34 3.62 3id0A1 ALA 285 HB3 -1.03 -0.03 0.02 -0.04 1.41 0.33 3id0A1 ASN 286 H -0.16 0.00 0.18 -0.55 8.53 8.01 3id0A1 ASN 286 HA -0.10 0.31 0.78 -0.75 4.76 4.99 3id0A1 ASN 286 HB2 -0.05 -0.13 0.23 -0.04 2.88 2.90 3id0A1 ASN 286 HB3 -0.07 0.16 0.13 -0.04 2.79 2.98 3id0A1 ASN 286 HD21 -0.02 0.03 0.04 -0.04 7.03 7.03 3id0A1 ASN 286 HD22 -0.04 0.12 0.07 -0.04 7.74 7.85 3id0A1 ALA 287 H -0.04 0.18 0.17 -0.55 8.40 8.16 3id0A1 ALA 287 HA -0.04 0.15 0.34 -0.75 4.34 4.04 3id0A1 ALA 287 HB3 -0.02 0.03 0.12 -0.04 1.41 1.49 3id0A1 ALA 288 H -0.02 0.08 -0.04 -0.55 8.40 7.88 3id0A1 ALA 288 HA 0.01 0.13 0.50 -0.75 4.34 4.22 3id0A1 ALA 288 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 3id0A1 GLN 289 H -0.00 0.00 -0.23 -0.55 8.47 7.70 3id0A1 GLN 289 HA 0.12 0.08 0.46 -0.75 4.36 4.26 3id0A1 GLN 289 HB2 -0.09 -0.01 0.13 -0.04 2.15 2.14 3id0A1 GLN 289 HB3 0.09 0.08 -0.01 -0.04 2.02 2.15 3id0A1 GLN 289 HG2 0.09 0.07 0.03 -0.04 2.40 2.55 3id0A1 GLN 289 HG3 0.01 -0.09 0.04 -0.04 2.39 2.32 3id0A1 GLN 289 HE21 0.00 0.09 -0.04 -0.04 6.97 6.98 3id0A1 GLN 289 HE22 0.08 0.01 -0.03 -0.04 7.69 7.71 3id0A1 VAL 290 H -0.03 0.64 -0.14 -0.55 8.24 8.16 3id0A1 VAL 290 HA 0.08 0.03 0.37 -0.75 4.13 3.86 3id0A1 VAL 290 HB -0.04 0.03 0.10 -0.04 2.12 2.17 3id0A1 VAL 290 HG13 -0.04 -0.00 -0.12 -0.04 0.97 0.77 3id0A1 VAL 290 HG23 -0.19 0.05 -0.10 -0.04 0.95 0.66 3id0A1 ALA 291 H 0.03 0.47 -0.12 -0.55 8.40 8.23 3id0A1 ALA 291 HA 0.04 0.05 0.36 -0.75 4.34 4.04 3id0A1 ALA 291 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 3id0A1 GLU 292 H 0.06 0.39 -0.25 -0.55 8.60 8.25 3id0A1 GLU 292 HA 0.01 0.04 0.48 -0.75 4.29 4.06 3id0A1 GLU 292 HB2 0.04 0.06 0.12 -0.04 2.09 2.26 3id0A1 GLU 292 HB3 0.07 0.09 0.06 -0.04 1.99 2.17 3id0A1 GLU 292 HG2 -0.01 -0.00 -0.08 -0.04 2.34 2.21 3id0A1 GLU 292 HG3 0.00 -0.03 0.03 -0.04 2.34 2.30 3id0A1 PHE 293 H 0.19 0.44 -0.20 -0.55 8.34 8.22 3id0A1 PHE 293 HA -0.19 -0.02 0.51 -0.75 4.62 4.16 3id0A1 PHE 293 HB2 -0.12 -0.02 0.10 -0.04 3.15 3.07 3id0A1 PHE 293 HB3 -0.01 0.21 0.22 -0.04 3.06 3.44 3id0A1 PHE 293 HD2 -0.75 0.04 -0.13 -0.04 7.28 6.40 3id0A1 PHE 293 HE2 -1.18 -0.03 -0.05 -0.04 7.38 6.07 3id0A1 PHE 293 HZ -1.22 -0.04 -0.02 -0.04 7.32 6.00 3id0A1 LYS 294 H 0.11 0.60 -0.04 -0.55 8.42 8.53 3id0A1 LYS 294 HA -0.10 0.03 0.41 -0.75 4.32 3.90 3id0A1 LYS 294 HB2 0.06 0.10 0.16 -0.04 1.87 2.15 3id0A1 LYS 294 HB3 0.12 -0.00 0.02 -0.04 1.79 1.89 3id0A1 LYS 294 HG2 0.09 -0.02 -0.03 -0.04 1.46 1.46 3id0A1 LYS 294 HG3 0.06 0.10 -0.02 -0.04 1.46 1.56 3id0A1 LYS 294 HD2 0.07 -0.10 -0.03 -0.04 1.69 1.58 3id0A1 LYS 294 HD3 0.14 0.10 0.05 -0.04 1.68 1.92 3id0A1 LYS 294 HE2 0.20 0.02 -0.07 -0.04 2.99 3.10 3id0A1 LYS 294 HE3 0.06 -0.07 -0.06 -0.04 2.99 2.88 3id0A1 ALA 295 H -0.01 0.29 -0.37 -0.55 8.40 7.77 3id0A1 ALA 295 HA 0.01 0.10 0.53 -0.75 4.34 4.22 3id0A1 ALA 295 HB3 -0.00 -0.02 0.11 -0.04 1.41 1.46 3id0A1 ASN 296 H -0.14 0.26 -0.50 -0.55 8.53 7.61 3id0A1 ASN 296 HA -0.08 0.11 0.96 -0.75 4.76 5.00 3id0A1 ASN 296 HB2 -0.16 0.14 0.09 -0.04 2.88 2.90 3id0A1 ASN 296 HB3 -0.14 -0.00 0.05 -0.04 2.79 2.66 3id0A1 ASN 296 HD21 -0.04 -0.13 -0.07 -0.04 7.03 6.76 3id0A1 ASN 296 HD22 -0.06 0.70 0.03 -0.04 7.74 8.37 3id0A1 TYR 297 H -0.24 0.42 0.14 -0.55 8.29 8.06 3id0A1 TYR 297 HA -0.31 -0.07 0.47 -0.75 4.56 3.90 3id0A1 TYR 297 HB2 -1.31 0.14 0.16 -0.04 3.06 2.01 3id0A1 TYR 297 HB3 -0.31 0.06 0.05 -0.04 2.98 2.74 3id0A1 TYR 297 HD2 -0.08 0.03 -0.00 -0.04 7.15 7.06 3id0A1 TYR 297 HE2 0.36 0.02 -0.10 -0.04 6.85 7.09 3id0A1 GLY 298 H -0.53 0.27 0.27 -0.55 8.43 7.90 3id0A1 GLY 298 HA2 -0.24 -0.01 0.20 -0.51 4.01 3.44 3id0A1 GLY 298 HA3 -0.08 0.12 0.48 -0.51 4.01 4.01 3id0A1 ASP 299 H -0.14 0.15 -0.04 -0.55 8.40 7.82 3id0A1 ASP 299 HA -0.06 0.25 1.00 -0.75 4.63 5.07 3id0A1 ASP 299 HB2 -0.06 0.17 -0.11 -0.04 2.71 2.67 3id0A1 ASP 299 HB3 -0.07 -0.08 0.04 -0.04 2.70 2.56 3id0A1 LYS 300 H -0.04 0.22 0.18 -0.55 8.42 8.22 3id0A1 LYS 300 HA -0.05 0.11 0.54 -0.75 4.32 4.17 3id0A1 LYS 300 HB2 -0.03 -0.03 0.06 -0.04 1.87 1.83 3id0A1 LYS 300 HB3 -0.03 0.02 0.17 -0.04 1.79 1.91 3id0A1 LYS 300 HG2 -0.03 0.13 0.03 -0.04 1.46 1.54 3id0A1 LYS 300 HG3 -0.03 -0.01 0.13 -0.04 1.46 1.50 3id0A1 LYS 300 HD2 -0.01 0.03 0.04 -0.04 1.69 1.71 3id0A1 LYS 300 HD3 -0.01 -0.06 0.05 -0.04 1.68 1.62 3id0A1 LYS 300 HE2 0.00 0.02 0.03 -0.04 2.99 3.00 3id0A1 LYS 300 HE3 -0.01 -0.06 0.03 -0.04 2.99 2.91 3id0A1 ASP 301 H -0.05 0.04 -0.48 -0.55 8.40 7.37 3id0A1 ASP 301 HA -0.03 0.17 0.48 -0.75 4.63 4.50 3id0A1 ASP 301 HB2 -0.03 0.08 0.11 -0.04 2.71 2.82 3id0A1 ASP 301 HB3 -0.04 -0.05 0.16 -0.04 2.70 2.73 3id0A1 PRO 302 HA -0.04 0.09 0.32 -0.51 4.44 4.29 3id0A1 PRO 302 HB2 -0.03 -0.01 0.06 -0.04 2.28 2.26 3id0A1 PRO 302 HB3 -0.03 0.06 0.11 -0.04 2.02 2.12 3id0A1 PRO 302 HG2 -0.02 0.03 0.13 -0.04 2.03 2.13 3id0A1 PRO 302 HG3 -0.03 0.12 0.16 -0.04 2.03 2.24 3id0A1 PRO 302 HD2 -0.03 0.03 0.25 -0.04 3.68 3.89 3id0A1 PRO 302 HD3 -0.03 0.41 0.42 -0.04 3.65 4.42 3id0A1 ALA 303 H -0.03 0.09 -0.30 -0.55 8.40 7.62 3id0A1 ALA 303 HA -0.03 0.10 0.57 -0.75 4.34 4.22 3id0A1 ALA 303 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 3id0A1 LYS 304 H -0.05 0.14 -0.04 -0.55 8.42 7.91 3id0A1 LYS 304 HA -0.07 0.04 0.50 -0.75 4.32 4.05 3id0A1 LYS 304 HB2 -0.06 -0.02 0.17 -0.04 1.87 1.91 3id0A1 LYS 304 HB3 -0.08 0.32 0.14 -0.04 1.79 2.13 3id0A1 LYS 304 HG2 -0.05 0.11 0.13 -0.04 1.46 1.60 3id0A1 LYS 304 HG3 -0.04 -0.14 0.05 -0.04 1.46 1.29 3id0A1 LYS 304 HD2 -0.03 -0.04 0.05 -0.04 1.69 1.63 3id0A1 LYS 304 HD3 -0.04 -0.13 0.07 -0.04 1.68 1.54 3id0A1 LYS 304 HE2 -0.04 -0.06 -0.01 -0.04 2.99 2.84 3id0A1 LYS 304 HE3 -0.05 0.13 0.02 -0.04 2.99 3.05 3id0A1 VAL 305 H -0.07 0.57 -0.17 -0.55 8.24 8.02 3id0A1 VAL 305 HA -0.11 0.03 0.46 -0.75 4.13 3.75 3id0A1 VAL 305 HB -0.06 0.09 0.01 -0.04 2.12 2.11 3id0A1 VAL 305 HG13 -0.07 -0.03 -0.08 -0.04 0.97 0.74 3id0A1 VAL 305 HG23 -0.07 0.06 -0.18 -0.04 0.95 0.71 3id0A1 ALA 306 H -0.06 0.44 -0.25 -0.55 8.40 7.99 3id0A1 ALA 306 HA -0.06 0.00 0.43 -0.75 4.34 3.96 3id0A1 ALA 306 HB3 -0.04 0.04 0.15 -0.04 1.41 1.53 3id0A1 VAL 307 H -0.07 0.55 -0.12 -0.55 8.24 8.05 3id0A1 VAL 307 HA -0.06 0.00 0.45 -0.75 4.13 3.77 3id0A1 VAL 307 HB -0.09 0.17 0.13 -0.04 2.12 2.29 3id0A1 VAL 307 HG13 -0.06 -0.01 -0.10 -0.04 0.97 0.76 3id0A1 VAL 307 HG23 -0.04 0.07 0.04 -0.04 0.95 0.98 3id0A1 VAL 308 H -0.16 0.43 -0.33 -0.55 8.24 7.63 3id0A1 VAL 308 HA -0.36 0.05 0.51 -0.75 4.13 3.58 3id0A1 VAL 308 HB -0.22 0.15 0.17 -0.04 2.12 2.18 3id0A1 VAL 308 HG13 -0.56 -0.04 -0.09 -0.04 0.97 0.24 3id0A1 VAL 308 HG23 -0.23 0.07 -0.05 -0.04 0.95 0.70 3id0A1 LYS 309 H -0.17 0.61 0.02 -0.55 8.42 8.32 3id0A1 LYS 309 HA -0.10 -0.03 0.42 -0.75 4.32 3.85 3id0A1 LYS 309 HB2 -0.06 0.09 0.15 -0.04 1.87 2.01 3id0A1 LYS 309 HB3 -0.04 -0.02 0.04 -0.04 1.79 1.73 3id0A1 LYS 309 HG2 -0.15 -0.11 0.05 -0.04 1.46 1.21 3id0A1 LYS 309 HG3 -0.11 0.19 0.05 -0.04 1.46 1.55 3id0A1 LYS 309 HD2 -0.08 -0.01 0.01 -0.04 1.69 1.57 3id0A1 LYS 309 HD3 -0.21 0.09 0.04 -0.04 1.68 1.56 3id0A1 LYS 309 HE2 -0.10 -0.12 0.03 -0.04 2.99 2.75 3id0A1 LYS 309 HE3 -0.08 -0.04 -0.04 -0.04 2.99 2.80 3id0A1 ARG 310 H -0.06 0.56 -0.28 -0.55 8.46 8.13 3id0A1 ARG 310 HA 0.06 0.02 0.60 -0.75 4.34 4.27 3id0A1 ARG 310 HB2 -0.00 0.08 0.11 -0.04 1.90 2.04 3id0A1 ARG 310 HB3 -0.02 0.13 0.11 -0.04 1.80 1.98 3id0A1 ARG 310 HG2 0.03 -0.07 -0.03 -0.04 1.67 1.56 3id0A1 ARG 310 HG3 0.02 -0.02 0.03 -0.04 1.67 1.67 3id0A1 ARG 310 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 3id0A1 ARG 310 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.18 3id0A1 LEU 311 H -0.12 0.44 -0.21 -0.55 8.37 7.93 3id0A1 LEU 311 HA 0.06 -0.01 0.45 -0.75 4.35 4.09 3id0A1 LEU 311 HB2 -0.32 0.12 0.28 -0.04 1.64 1.68 3id0A1 LEU 311 HB3 -0.47 -0.06 -0.02 -0.04 1.64 1.06 3id0A1 LEU 311 HG -0.03 0.07 0.04 -0.04 1.64 1.67 3id0A1 LEU 311 HD13 -0.06 -0.02 -0.12 -0.04 0.93 0.69 3id0A1 LEU 311 HD23 0.22 -0.03 0.04 -0.04 0.89 1.08 3id0A1 TYR 312 H -0.08 0.57 -0.18 -0.55 8.29 8.05 3id0A1 TYR 312 HA 0.12 0.04 0.47 -0.75 4.56 4.43 3id0A1 TYR 312 HB2 0.21 0.16 0.13 -0.04 3.06 3.52 3id0A1 TYR 312 HB3 0.45 -0.09 -0.04 -0.04 2.98 3.25 3id0A1 TYR 312 HD2 -0.15 0.01 -0.08 -0.04 7.15 6.89 3id0A1 TYR 312 HE2 -0.12 -0.01 -0.10 -0.04 6.85 6.58 3id0A1 SER 313 H 0.26 0.47 -0.17 -0.55 8.46 8.47 3id0A1 SER 313 HA 0.11 -0.07 0.42 -0.75 4.49 4.19 3id0A1 SER 313 HB2 0.12 0.09 0.18 -0.04 3.95 4.30 3id0A1 SER 313 HB3 0.09 -0.05 0.06 -0.04 3.93 4.00 3id0A1 GLU 314 H 0.12 0.58 -0.16 -0.55 8.60 8.60 3id0A1 GLU 314 HA 0.06 0.04 0.47 -0.75 4.29 4.11 3id0A1 GLU 314 HB2 0.11 0.10 0.15 -0.04 2.09 2.40 3id0A1 GLU 314 HB3 0.07 -0.05 0.01 -0.04 1.99 1.98 3id0A1 GLU 314 HG2 0.05 -0.05 0.04 -0.04 2.34 2.33 3id0A1 GLU 314 HG3 0.06 0.04 0.06 -0.04 2.34 2.46 3id0A1 ALA 315 H 0.20 0.40 -0.28 -0.55 8.40 8.17 3id0A1 ALA 315 HA 0.07 0.04 0.36 -0.75 4.34 4.05 3id0A1 ALA 315 HB3 0.24 0.01 0.11 -0.04 1.41 1.72 3id0A1 ASN 316 H 0.08 0.26 -1.03 -0.55 8.53 7.28 3id0A1 ASN 316 HA 0.03 0.03 0.31 -0.75 4.76 4.38 3id0A1 ASN 316 HB2 0.03 0.13 -0.05 -0.04 2.88 2.95 3id0A1 ASN 316 HB3 0.03 0.10 -0.01 -0.04 2.79 2.87 3id0A1 ASN 316 HD21 0.02 -0.02 0.01 -0.04 7.03 7.01 3id0A1 ASN 316 HD22 0.02 0.05 0.03 -0.04 7.74 7.80 3id0A1 LEU 317 H 0.04 0.30 0.00 -0.55 8.37 8.16 3id0A1 LEU 317 HA 0.05 0.18 0.39 -0.75 4.35 4.22 3id0A1 LEU 317 HB2 0.04 0.03 0.04 -0.04 1.64 1.71 3id0A1 LEU 317 HB3 0.08 -0.07 -0.02 -0.04 1.64 1.59 3id0A1 LEU 317 HG 0.14 0.21 -0.05 -0.04 1.64 1.91 3id0A1 LEU 317 HD13 -0.09 -0.03 -0.00 -0.04 0.93 0.76 3id0A1 LEU 317 HD23 -0.07 0.01 -0.13 -0.04 0.89 0.66 3id0A1 GLN 318 H -0.02 0.18 -0.06 -0.55 8.47 8.02 3id0A1 GLN 318 HA 0.16 0.05 0.49 -0.75 4.36 4.30 3id0A1 GLN 318 HB2 -0.15 0.02 0.08 -0.04 2.15 2.07 3id0A1 GLN 318 HB3 -0.03 0.05 0.01 -0.04 2.02 2.01 3id0A1 GLN 318 HG2 -0.03 0.06 0.02 -0.04 2.40 2.41 3id0A1 GLN 318 HG3 0.08 -0.00 0.10 -0.04 2.39 2.53 3id0A1 GLN 318 HE21 0.02 0.04 -0.02 -0.04 6.97 6.97 3id0A1 GLN 318 HE22 0.15 0.03 0.01 -0.04 7.69 7.84 3id0A1 ALA 319 H 0.08 0.26 -0.65 -0.55 8.40 7.54 3id0A1 ALA 319 HA 0.09 0.13 0.76 -0.75 4.34 4.56 3id0A1 ALA 319 HB3 0.05 0.08 0.07 -0.04 1.41 1.57 3id0A1 ASP 320 H 0.14 0.29 0.01 -0.55 8.40 8.30 3id0A1 ASP 320 HA 0.15 0.07 0.48 -0.75 4.63 4.57 3id0A1 ASP 320 HB2 0.14 0.11 0.19 -0.04 2.71 3.12 3id0A1 ASP 320 HB3 0.13 -0.04 0.04 -0.04 2.70 2.79 3id0A1 PHE 321 H 0.46 0.43 -0.09 -0.55 8.34 8.58 3id0A1 PHE 321 HA 0.25 0.05 0.49 -0.75 4.62 4.66 3id0A1 PHE 321 HB2 0.18 0.02 0.03 -0.04 3.15 3.35 3id0A1 PHE 321 HB3 0.09 0.03 0.07 -0.04 3.06 3.21 3id0A1 PHE 321 HD2 -0.47 0.01 -0.08 -0.04 7.28 6.70 3id0A1 PHE 321 HE2 -0.27 0.03 -0.10 -0.04 7.38 7.00 3id0A1 PHE 321 HZ -0.22 0.07 -0.06 -0.04 7.32 7.08 3id0A1 ALA 322 H 0.20 0.29 -0.36 -0.55 8.40 7.99 3id0A1 ALA 322 HA -0.08 0.05 0.50 -0.75 4.34 4.05 3id0A1 ALA 322 HB3 0.08 0.06 0.10 -0.04 1.41 1.61 3id0A1 ALA 323 H 0.11 0.32 -0.39 -0.55 8.40 7.90 3id0A1 ALA 323 HA 0.03 0.07 0.62 -0.75 4.34 4.31 3id0A1 ALA 323 HB3 0.08 0.04 0.08 -0.04 1.41 1.58 3id0A1 TYR 324 H 0.20 0.36 -0.19 -0.55 8.29 8.11 3id0A1 TYR 324 HA 0.05 0.06 0.61 -0.75 4.56 4.53 3id0A1 TYR 324 HB2 0.26 0.03 0.11 -0.04 3.06 3.42 3id0A1 TYR 324 HB3 -0.00 0.10 0.22 -0.04 2.98 3.26 3id0A1 TYR 324 HD2 -0.14 0.04 -0.02 -0.04 7.15 6.99 3id0A1 TYR 324 HE2 -0.02 -0.00 -0.05 -0.04 6.85 6.74 3id0A1 GLU 325 H -0.18 0.67 -0.00 -0.55 8.60 8.53 3id0A1 GLU 325 HA -0.19 0.00 0.44 -0.75 4.29 3.79 3id0A1 GLU 325 HB2 -0.51 0.08 0.12 -0.04 2.09 1.74 3id0A1 GLU 325 HB3 -0.17 0.06 0.15 -0.04 1.99 1.99 3id0A1 GLU 325 HG2 0.05 -0.04 -0.13 -0.04 2.34 2.18 3id0A1 GLU 325 HG3 0.19 -0.02 0.04 -0.04 2.34 2.50 3id0A1 ALA 326 H -0.08 0.42 -0.31 -0.55 8.40 7.89 3id0A1 ALA 326 HA -0.07 0.02 0.43 -0.75 4.34 3.97 3id0A1 ALA 326 HB3 -0.03 0.05 0.11 -0.04 1.41 1.50 3id0A1 GLU 327 H -0.10 0.35 -0.36 -0.55 8.60 7.94 3id0A1 GLU 327 HA -0.10 0.03 0.52 -0.75 4.29 3.99 3id0A1 GLU 327 HB2 -0.02 0.08 0.14 -0.04 2.09 2.24 3id0A1 GLU 327 HB3 -0.06 0.12 0.15 -0.04 1.99 2.16 3id0A1 GLU 327 HG2 0.00 0.01 0.03 -0.04 2.34 2.33 3id0A1 GLU 327 HG3 -0.06 -0.03 -0.08 -0.04 2.34 2.13 3id0A1 VAL 328 H -0.31 0.45 -0.20 -0.55 8.24 7.63 3id0A1 VAL 328 HA -0.33 0.03 0.56 -0.75 4.13 3.64 3id0A1 VAL 328 HB -0.42 0.11 0.15 -0.04 2.12 1.92 3id0A1 VAL 328 HG13 -0.62 -0.02 -0.14 -0.04 0.97 0.14 3id0A1 VAL 328 HG23 -0.57 0.04 -0.00 -0.04 0.95 0.38 3id0A1 VAL 329 H -0.26 0.66 -0.05 -0.55 8.24 8.05 3id0A1 VAL 329 HA -0.53 -0.00 0.43 -0.75 4.13 3.27 3id0A1 VAL 329 HB -0.13 0.13 0.16 -0.04 2.12 2.23 3id0A1 VAL 329 HG13 -0.09 -0.01 -0.08 -0.04 0.97 0.75 3id0A1 VAL 329 HG23 -0.00 0.06 0.04 -0.04 0.95 1.01 3id0A1 ARG 330 H -0.19 0.43 -0.27 -0.55 8.46 7.88 3id0A1 ARG 330 HA -0.15 0.01 0.43 -0.75 4.34 3.88 3id0A1 ARG 330 HB2 -0.14 0.21 0.17 -0.04 1.90 2.10 3id0A1 ARG 330 HB3 -0.11 -0.06 0.02 -0.04 1.80 1.61 3id0A1 ARG 330 HG2 -0.08 -0.06 0.06 -0.04 1.67 1.54 3id0A1 ARG 330 HG3 -0.10 0.36 0.18 -0.04 1.67 2.06 3id0A1 ARG 330 HD2 -0.06 -0.02 -0.02 -0.04 3.22 3.08 3id0A1 ARG 330 HD3 -0.08 -0.01 0.08 -0.04 3.22 3.17 3id0A1 GLU 331 H -0.24 0.43 -0.16 -0.55 8.60 8.08 3id0A1 GLU 331 HA -0.17 0.00 0.33 -0.75 4.29 3.70 3id0A1 GLU 331 HB2 -0.23 0.07 0.13 -0.04 2.09 2.03 3id0A1 GLU 331 HB3 -0.16 -0.06 0.07 -0.04 1.99 1.80 3id0A1 GLU 331 HG2 -0.10 -0.06 0.03 -0.04 2.34 2.16 3id0A1 GLU 331 HG3 -0.13 0.21 0.13 -0.04 2.34 2.50 3id0A1 VAL 332 H -0.49 0.62 -0.20 -0.55 8.24 7.62 3id0A1 VAL 332 HA -0.42 0.01 0.68 -0.75 4.13 3.64 3id0A1 VAL 332 HB -1.23 0.11 0.12 -0.04 2.12 1.07 3id0A1 VAL 332 HG13 -0.97 -0.02 -0.11 -0.04 0.97 -0.17 3id0A1 VAL 332 HG23 -1.02 0.00 -0.02 -0.04 0.95 -0.12 3id0A1 GLU 333 H -0.37 0.70 0.02 -0.55 8.60 8.40 3id0A1 GLU 333 HA -0.19 -0.01 0.48 -0.75 4.29 3.81 3id0A1 GLU 333 HB2 -0.17 0.18 0.27 -0.04 2.09 2.33 3id0A1 GLU 333 HB3 -0.12 -0.06 0.02 -0.04 1.99 1.79 3id0A1 GLU 333 HG2 -0.11 -0.06 0.05 -0.04 2.34 2.18 3id0A1 GLU 333 HG3 -0.20 0.07 0.12 -0.04 2.34 2.28 3id0A1 SER 334 H -0.17 0.72 -0.00 -0.55 8.46 8.46 3id0A1 SER 334 HA -0.10 -0.01 0.40 -0.75 4.49 4.03 3id0A1 SER 334 HB2 -0.14 0.13 0.17 -0.04 3.95 4.06 3id0A1 SER 334 HB3 -0.11 0.02 -0.02 -0.04 3.93 3.77 3id0A1 LEU 335 H -0.17 0.46 -0.26 -0.55 8.37 7.85 3id0A1 LEU 335 HA -0.09 -0.02 0.42 -0.75 4.35 3.91 3id0A1 LEU 335 HB2 -0.18 0.10 0.18 -0.04 1.64 1.70 3id0A1 LEU 335 HB3 -0.11 -0.09 0.05 -0.04 1.64 1.45 3id0A1 LEU 335 HG -0.13 0.21 0.12 -0.04 1.64 1.80 3id0A1 LEU 335 HD13 -0.13 -0.03 -0.11 -0.04 0.93 0.62 3id0A1 LEU 335 HD23 -0.07 -0.03 -0.01 -0.04 0.89 0.73 3id0A1 ILE 336 H -0.17 0.78 -0.04 -0.55 8.25 8.26 3id0A1 ILE 336 HA -0.11 -0.04 0.54 -0.75 4.18 3.82 3id0A1 ILE 336 HB -0.14 0.13 0.18 -0.04 1.89 2.02 3id0A1 ILE 336 HG12 -0.16 -0.06 -0.03 -0.04 1.49 1.21 3id0A1 ILE 336 HG13 -0.20 0.03 0.02 -0.04 1.21 1.02 3id0A1 ILE 336 HG23 -0.09 -0.01 -0.10 -0.04 0.93 0.69 3id0A1 ILE 336 HD13 -0.16 -0.01 -0.17 -0.04 0.88 0.50 3id0A1 GLU 337 H -0.10 0.80 -0.09 -0.55 8.60 8.67 3id0A1 GLU 337 HA -0.06 -0.01 0.44 -0.75 4.29 3.91 3id0A1 GLU 337 HB2 -0.07 0.20 0.20 -0.04 2.09 2.38 3id0A1 GLU 337 HB3 -0.05 -0.06 -0.02 -0.04 1.99 1.82 3id0A1 GLU 337 HG2 -0.08 0.09 -0.05 -0.04 2.34 2.26 3id0A1 GLU 337 HG3 -0.06 -0.05 -0.05 -0.04 2.34 2.14 3id0A1 GLN 338 H -0.06 0.54 -0.07 -0.55 8.47 8.33 3id0A1 GLN 338 HA -0.03 0.02 0.48 -0.75 4.36 4.08 3id0A1 GLN 338 HB2 -0.04 0.14 0.17 -0.04 2.15 2.37 3id0A1 GLN 338 HB3 -0.03 -0.10 0.06 -0.04 2.02 1.92 3id0A1 GLN 338 HG2 -0.06 0.29 0.07 -0.04 2.40 2.67 3id0A1 GLN 338 HG3 -0.05 -0.07 -0.02 -0.04 2.39 2.21 3id0A1 GLN 338 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.87 3id0A1 GLN 338 HE22 -0.04 0.00 -0.03 -0.04 7.69 7.57 3id0A1 LEU 339 H -0.04 0.47 -0.28 -0.55 8.37 7.98 3id0A1 LEU 339 HA 0.02 -0.04 0.47 -0.75 4.35 4.05 3id0A1 LEU 339 HB2 -0.03 0.17 0.18 -0.04 1.64 1.92 3id0A1 LEU 339 HB3 0.08 -0.08 0.05 -0.04 1.64 1.64 3id0A1 LEU 339 HG -0.00 0.10 0.03 -0.04 1.64 1.72 3id0A1 LEU 339 HD13 -0.06 -0.01 -0.12 -0.04 0.93 0.70 3id0A1 LEU 339 HD23 0.16 -0.05 -0.05 -0.04 0.89 0.91 3id0A1 LYS 340 H -0.02 0.42 -0.41 -0.55 8.42 7.86 3id0A1 LYS 340 HA -0.01 -0.04 0.30 -0.75 4.32 3.82 3id0A1 LYS 340 HB2 -0.03 0.25 0.11 -0.04 1.87 2.16 3id0A1 LYS 340 HB3 -0.02 -0.04 -0.02 -0.04 1.79 1.67 3id0A1 LYS 340 HG2 -0.04 -0.09 0.03 -0.04 1.46 1.32 3id0A1 LYS 340 HG3 -0.04 0.19 0.03 -0.04 1.46 1.59 3id0A1 LYS 340 HD2 -0.04 0.04 0.03 -0.04 1.69 1.68 3id0A1 LYS 340 HD3 -0.03 -0.04 -0.00 -0.04 1.68 1.57 3id0A1 LYS 340 HE2 -0.05 -0.04 -0.06 -0.04 2.99 2.81 3id0A1 LYS 340 HE3 -0.05 0.02 -0.13 -0.04 2.99 2.79 3id0A1 VAL 341 H -0.01 0.31 -0.29 -0.55 8.24 7.71 3id0A1 VAL 341 HA -0.01 0.02 0.33 -0.75 4.13 3.72 3id0A1 VAL 341 HB -0.00 0.04 0.15 -0.04 2.12 2.27 3id0A1 VAL 341 HG13 -0.00 -0.01 -0.06 -0.04 0.97 0.85 3id0A1 VAL 341 HG23 -0.01 0.00 0.10 -0.04 0.95 1.00 3id0A1 LYS 342 H 0.01 0.07 -0.23 -0.55 8.42 7.72 3id0A1 LYS 342 HA 0.01 0.20 0.93 -0.75 4.32 4.71 3id0A1 LYS 342 HB2 0.02 -0.14 0.14 -0.04 1.87 1.84 3id0A1 LYS 342 HB3 0.02 0.36 0.16 -0.04 1.79 2.29 3id0A1 LYS 342 HG2 0.01 0.03 0.02 -0.04 1.46 1.48 3id0A1 LYS 342 HG3 0.01 -0.06 -0.21 -0.04 1.46 1.15 3id0A1 LYS 342 HD2 0.00 -0.04 -0.03 -0.04 1.69 1.59 3id0A1 LYS 342 HD3 0.00 -0.10 0.00 -0.04 1.68 1.55 3id0A1 LYS 342 HE2 -0.00 -0.13 -0.15 -0.04 2.99 2.66 3id0A1 LYS 342 HE3 0.00 0.22 -0.16 -0.04 2.99 3.02 3id0A1 SER 343 H 0.04 0.33 -0.06 -0.55 8.46 8.22 3id0A1 SER 343 HA 0.05 0.22 0.90 -0.75 4.49 4.91 3id0A1 SER 343 HB2 0.16 -0.19 0.05 -0.04 3.95 3.93 3id0A1 SER 343 HB3 0.11 0.17 -0.28 -0.04 3.93 3.89 3id0A1 PRO 344 HA -0.03 0.07 0.45 -0.51 4.44 4.42 3id0A1 PRO 344 HB2 -0.04 0.02 0.00 -0.04 2.28 2.22 3id0A1 PRO 344 HB3 -0.03 0.04 0.11 -0.04 2.02 2.09 3id0A1 PRO 344 HG2 -0.01 0.05 0.06 -0.04 2.03 2.08 3id0A1 PRO 344 HG3 -0.01 0.24 0.06 -0.04 2.03 2.28 3id0A1 PRO 344 HD2 -0.01 0.06 0.18 -0.04 3.68 3.87 3id0A1 PRO 344 HD3 0.01 0.31 -0.12 -0.04 3.65 3.81 3id0A1 THR 345 H -0.11 0.18 -0.23 -0.55 8.28 7.57 3id0A1 THR 345 HA -0.16 0.12 0.41 -0.75 4.39 4.01 3id0A1 THR 345 HB -0.23 0.03 0.04 -0.04 4.32 4.11 3id0A1 THR 345 HG23 -1.02 -0.02 -0.33 -0.04 1.22 -0.19 3id0A1 PHE 346 H -0.07 0.15 -0.21 -0.55 8.34 7.66 3id0A1 PHE 346 HA -0.18 0.12 0.63 -0.75 4.62 4.43 3id0A1 PHE 346 HB2 0.04 0.02 0.03 -0.04 3.15 3.19 3id0A1 PHE 346 HB3 -0.01 0.13 0.04 -0.04 3.06 3.18 3id0A1 PHE 346 HD2 0.07 0.04 -0.06 -0.04 7.28 7.29 3id0A1 PHE 346 HE2 -0.01 0.02 -0.03 -0.04 7.38 7.32 3id0A1 PHE 346 HZ -0.04 -0.04 -0.09 -0.04 7.32 7.10 3id0A1 ALA 347 H -0.02 0.38 -0.23 -0.55 8.40 7.98 3id0A1 ALA 347 HA -0.14 0.01 0.40 -0.75 4.34 3.86 3id0A1 ALA 347 HB3 -0.05 0.08 -0.07 -0.04 1.41 1.34 3id0A1 GLU 348 H -0.11 0.47 -0.18 -0.55 8.60 8.23 3id0A1 GLU 348 HA -0.09 0.05 0.53 -0.75 4.29 4.02 3id0A1 GLU 348 HB2 -0.08 0.08 0.11 -0.04 2.09 2.16 3id0A1 GLU 348 HB3 -0.11 0.09 0.09 -0.04 1.99 2.03 3id0A1 GLU 348 HG2 -0.07 0.03 -0.03 -0.04 2.34 2.23 3id0A1 GLU 348 HG3 -0.08 -0.04 -0.18 -0.04 2.34 2.00 3id0A1 SER 349 H -0.19 0.36 -0.27 -0.55 8.46 7.82 3id0A1 SER 349 HA -0.14 0.02 0.37 -0.75 4.49 3.98 3id0A1 SER 349 HB2 -0.38 0.14 0.21 -0.04 3.95 3.87 3id0A1 SER 349 HB3 -0.20 -0.07 -0.01 -0.04 3.93 3.61 3id0A1 VAL 350 H -0.37 0.50 -0.36 -0.55 8.24 7.47 3id0A1 VAL 350 HA -0.22 -0.01 0.47 -0.75 4.13 3.61 3id0A1 VAL 350 HB -0.25 0.19 0.10 -0.04 2.12 2.11 3id0A1 VAL 350 HG13 -0.18 -0.03 -0.06 -0.04 0.97 0.66 3id0A1 VAL 350 HG23 -0.64 0.09 0.01 -0.04 0.95 0.36 3id0A1 ALA 351 H -0.13 0.41 -0.15 -0.55 8.40 7.98 3id0A1 ALA 351 HA 0.02 -0.01 0.49 -0.75 4.34 4.09 3id0A1 ALA 351 HB3 -0.05 0.03 0.13 -0.04 1.41 1.48 3id0A1 VAL 352 H -0.08 0.60 -0.23 -0.55 8.24 7.98 3id0A1 VAL 352 HA -0.06 0.05 0.53 -0.75 4.13 3.91 3id0A1 VAL 352 HB -0.10 0.12 0.11 -0.04 2.12 2.21 3id0A1 VAL 352 HG13 -0.09 -0.02 -0.07 -0.04 0.97 0.74 3id0A1 VAL 352 HG23 -0.07 0.05 -0.05 -0.04 0.95 0.83 3id0A1 VAL 353 H -0.08 0.57 -0.00 -0.55 8.24 8.17 3id0A1 VAL 353 HA -0.11 0.02 0.42 -0.75 4.13 3.71 3id0A1 VAL 353 HB -0.06 0.04 0.17 -0.04 2.12 2.23 3id0A1 VAL 353 HG13 0.09 -0.01 -0.12 -0.04 0.97 0.89 3id0A1 VAL 353 HG23 -0.08 0.08 0.04 -0.04 0.95 0.94 3id0A1 TRP 354 H 0.11 0.67 -0.13 -0.55 7.97 8.07 3id0A1 TRP 354 HA -0.12 -0.02 0.42 -0.75 4.62 4.14 3id0A1 TRP 354 HB2 -0.20 -0.04 0.09 -0.04 3.23 3.04 3id0A1 TRP 354 HB3 -0.16 0.14 0.12 -0.04 3.23 3.29 3id0A1 TRP 354 HD1 -0.18 0.06 -0.09 -0.04 7.22 6.98 3id0A1 TRP 354 HE1 -0.41 0.01 -0.04 -0.04 10.20 9.71 3id0A1 TRP 354 HE3 -0.22 -0.02 0.05 -0.04 7.59 7.36 3id0A1 TRP 354 HZ2 -0.68 0.02 -0.03 -0.04 7.44 6.72 3id0A1 TRP 354 HZ3 -0.51 -0.02 -0.02 -0.04 7.13 6.55 3id0A1 TRP 354 HH2 -1.47 -0.00 -0.04 -0.04 7.19 5.64 3id0A1 GLU 355 H -0.03 0.37 -0.38 -0.55 8.60 8.01 3id0A1 GLU 355 HA -0.32 0.00 0.36 -0.75 4.29 3.58 3id0A1 GLU 355 HB2 -0.04 0.24 0.21 -0.04 2.09 2.45 3id0A1 GLU 355 HB3 -0.08 0.07 0.12 -0.04 1.99 2.05 3id0A1 GLU 355 HG2 -0.07 -0.02 0.00 -0.04 2.34 2.21 3id0A1 GLU 355 HG3 -0.03 -0.02 0.02 -0.04 2.34 2.26 3id0A1 LYS 356 H -0.12 0.52 -0.13 -0.55 8.42 8.14 3id0A1 LYS 356 HA -0.05 0.04 0.34 -0.75 4.32 3.90 3id0A1 LYS 356 HB2 -0.28 0.09 0.13 -0.04 1.87 1.78 3id0A1 LYS 356 HB3 -0.46 -0.06 -0.02 -0.04 1.79 1.21 3id0A1 LYS 356 HG2 -0.11 -0.02 0.00 -0.04 1.46 1.30 3id0A1 LYS 356 HG3 -0.17 0.07 0.01 -0.04 1.46 1.34 3id0A1 LYS 356 HD2 -0.47 -0.02 -0.02 -0.04 1.69 1.14 3id0A1 LYS 356 HD3 -0.17 -0.03 -0.02 -0.04 1.68 1.41 3id0A1 LYS 356 HE2 -0.22 -0.02 -0.07 -0.04 2.99 2.64 3id0A1 LYS 356 HE3 -0.44 0.04 -0.05 -0.04 2.99 2.50 3id0A1 THR 357 H -0.02 0.45 -0.23 -0.55 8.28 7.93 3id0A1 THR 357 HA 0.45 0.03 0.54 -0.75 4.39 4.65 3id0A1 THR 357 HB 0.02 0.07 0.16 -0.04 4.32 4.53 3id0A1 THR 357 HG23 0.52 -0.01 -0.11 -0.04 1.22 1.57 3id0A1 HIS 358 H -0.57 0.73 0.04 -0.55 8.41 8.06 3id0A1 HIS 358 HA -0.26 -0.03 0.36 -0.75 4.63 3.95 3id0A1 HIS 358 HB2 -2.47 -0.10 0.10 -0.04 3.26 0.75 3id0A1 HIS 358 HB3 -1.17 0.16 0.13 -0.04 3.20 2.28 3id0A1 HIS 358 HD2 -0.27 0.02 -0.07 -0.04 6.97 6.60 3id0A1 HIS 358 HE1 -0.02 -0.05 -0.00 -0.04 7.75 7.64 3id0A1 LYS 359 H -0.10 0.09 -1.04 -0.55 8.42 6.82 3id0A1 LYS 359 HA -0.22 0.12 0.77 -0.75 4.32 4.23 3id0A1 LYS 359 HB2 -0.06 0.13 0.05 -0.04 1.87 1.95 3id0A1 LYS 359 HB3 -0.04 -0.10 -0.01 -0.04 1.79 1.59 3id0A1 LYS 359 HG2 -0.13 -0.03 -0.03 -0.04 1.46 1.23 3id0A1 LYS 359 HG3 -0.11 0.08 -0.09 -0.04 1.46 1.30 3id0A1 LYS 359 HD2 -0.05 -0.02 -0.10 -0.04 1.69 1.48 3id0A1 LYS 359 HD3 -0.04 -0.04 -0.03 -0.04 1.68 1.53 3id0A1 LYS 359 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.88 3id0A1 LYS 359 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.86 3id0A1 ARG 360 H 0.02 0.34 -0.04 -0.55 8.46 8.24 3id0A1 ARG 360 HA 0.02 -0.04 0.28 -0.75 4.34 3.85 3id0A1 ARG 360 HB2 -0.09 -0.05 0.12 -0.04 1.90 1.84 3id0A1 ARG 360 HB3 0.10 0.09 0.22 -0.04 1.80 2.16 3id0A1 ARG 360 HG2 -0.00 0.17 0.07 -0.04 1.67 1.86 3id0A1 ARG 360 HG3 -0.11 -0.05 -0.27 -0.04 1.67 1.20 3id0A1 ARG 360 HD2 -0.15 0.00 0.00 -0.04 3.22 3.04 3id0A1 ARG 360 HD3 0.19 -0.04 0.09 -0.04 3.22 3.42 3id0A1 LYS 361 H -0.04 -0.07 0.21 -0.55 8.42 7.97 3id0A1 LYS 361 HA -0.06 0.20 0.85 -0.75 4.32 4.56 3id0A1 LYS 361 HB2 -0.02 -0.04 0.06 -0.04 1.87 1.83 3id0A1 LYS 361 HB3 -0.03 -0.03 0.03 -0.04 1.79 1.72 3id0A1 LYS 361 HG2 -0.03 0.13 -0.19 -0.04 1.46 1.33 3id0A1 LYS 361 HG3 -0.02 -0.05 -0.02 -0.04 1.46 1.33 3id0A1 LYS 361 HD2 -0.03 -0.08 0.02 -0.04 1.69 1.56 3id0A1 LYS 361 HD3 -0.04 0.15 0.00 -0.04 1.68 1.75 3id0A1 LYS 361 HE2 -0.04 0.13 -0.04 -0.04 2.99 3.00 3id0A1 LYS 361 HE3 -0.02 -0.07 -0.01 -0.04 2.99 2.84 3id0A1 LYS 362 H -0.07 -0.05 0.08 -0.55 8.42 7.83 3id0A1 LYS 362 HA -0.07 0.27 0.69 -0.75 4.32 4.45 3id0A1 LYS 362 HB2 -0.05 0.17 0.11 -0.04 1.87 2.05 3id0A1 LYS 362 HB3 -0.04 0.17 -0.10 -0.04 1.79 1.78 3id0A1 LYS 362 HG2 -0.04 -0.17 0.09 -0.04 1.46 1.29 3id0A1 LYS 362 HG3 -0.07 -0.05 0.07 -0.04 1.46 1.37 3id0A1 LYS 362 HD2 -0.02 0.09 0.00 -0.04 1.69 1.72 3id0A1 LYS 362 HD3 -0.01 -0.06 0.01 -0.04 1.68 1.58 3id0A1 LYS 362 HE2 -0.03 -0.08 0.01 -0.04 2.99 2.85 3id0A1 LYS 362 HE3 -0.03 0.14 -0.01 -0.04 2.99 3.05