============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. TYR 33 0.840 28.185 3.710 31.906 -99.200 -91.000 HIS 38 0.900 22.031 5.134 32.512 -99.200 -91.000 TYR 39 0.840 15.160 7.772 28.905 -99.200 -91.000 TYR 40 0.840 21.017 11.902 32.874 -99.200 -91.000 PHE 42 1.000 19.601 18.823 31.743 -99.200 -91.000 PHE 59 1.000 12.812 18.030 22.542 -99.200 -91.000 PHE 68 1.000 14.155 7.245 12.833 -99.200 -91.000 TYR 91 0.840 14.667 0.156 -8.110 -99.200 -91.000 TRP 92 1.040 10.451 8.566 -11.820 -99.200 -91.000 TRP6 92 1.020 11.277 10.604 -10.931 -99.200 -91.000 TRP 100 1.040 18.832 11.452 -14.323 -99.200 -91.000 TRP6 100 1.020 19.009 11.365 -11.967 -99.200 -91.000 TYR 111 0.840 24.203 12.588 1.518 -99.200 -91.000 PHE 133 1.000 15.501 19.332 -8.922 -99.200 -91.000 TYR 134 0.840 15.131 14.520 -8.742 -99.200 -91.000 TRP 137 1.040 21.456 17.542 -11.421 -99.200 -91.000 TRP6 137 1.020 22.206 15.295 -11.536 -99.200 -91.000 TRP 141 1.040 32.174 17.882 -9.394 -99.200 -91.000 TRP6 141 1.020 30.619 19.077 -8.074 -99.200 -91.000 TYR 149 0.840 23.470 16.584 4.325 -99.200 -91.000 PHE 157 1.000 18.376 4.752 -0.880 -99.200 -91.000 TYR 169 0.840 10.199 7.962 4.056 -99.200 -91.000 HIS 185 0.900 4.239 6.924 22.597 -99.200 -91.000 TRP 187 1.040 3.937 10.712 16.689 -99.200 -91.000 TRP6 187 1.020 2.424 8.915 16.886 -99.200 -91.000 HIS 197 0.900 2.671 13.990 25.710 -99.200 -91.000 TYR 198 0.840 5.301 19.203 17.024 -99.200 -91.000 TRP 200 1.040 4.476 25.857 20.573 -99.200 -91.000 TRP6 200 1.020 3.907 26.471 18.366 -99.200 -91.000 TYR 202 0.840 10.331 28.689 22.074 -99.200 -91.000 TYR 223 0.840 5.058 17.639 8.912 -99.200 -91.000 TRP 235 1.040 17.058 5.658 15.135 -99.200 -91.000 TRP6 235 1.020 16.337 3.968 13.648 -99.200 -91.000 TYR 261 0.840 27.136 1.632 1.670 -99.200 -91.000 TRP 262 1.040 30.403 6.628 -1.754 -99.200 -91.000 TRP6 262 1.020 31.332 6.270 -3.905 -99.200 -91.000 TYR 268 0.840 36.154 5.500 6.797 -99.200 -91.000 TRP 273 1.040 22.907 5.513 11.374 -99.200 -91.000 TRP6 273 1.020 22.610 6.923 13.264 -99.200 -91.000 TRP 278 1.040 36.793 5.005 20.224 -99.200 -91.000 TRP6 278 1.020 36.369 7.238 20.882 -99.200 -91.000 TRP 314 1.040 31.627 10.383 16.823 -99.200 -91.000 TRP6 314 1.020 31.708 10.895 19.133 -99.200 -91.000 HIS 316 0.900 29.224 12.389 13.531 -99.200 -91.000 PHE 324 1.000 11.562 21.582 17.767 -99.200 -91.000 TYR 327 0.840 26.324 14.946 17.469 -99.200 -91.000 PHE 330 1.000 25.379 4.337 16.966 -99.200 -91.000 TYR 346 0.840 22.730 23.379 20.650 -99.200 -91.000 TYR 356 0.840 35.692 13.474 21.924 -99.200 -91.000 HIS 357 0.900 33.208 17.258 29.284 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ga0A1 PRO 2 HA 0.10 0.02 0.15 -0.51 4.44 4.20 1ga0A1 PRO 2 HB2 0.03 -0.06 0.12 -0.04 2.28 2.33 1ga0A1 PRO 2 HB3 0.03 0.01 0.06 -0.04 2.02 2.07 1ga0A1 PRO 2 HG2 0.03 -0.05 -0.04 -0.04 2.03 1.93 1ga0A1 PRO 2 HG3 0.02 -0.03 0.02 -0.04 2.03 2.00 1ga0A1 PRO 2 HD2 0.03 -0.02 -0.03 -0.04 3.68 3.62 1ga0A1 PRO 2 HD3 0.03 0.01 0.02 -0.04 3.65 3.67 1ga0A1 VAL 3 H 0.12 0.20 0.09 -0.55 8.24 8.10 1ga0A1 VAL 3 HA 0.03 -0.02 0.49 -0.75 4.13 3.87 1ga0A1 VAL 3 HB -0.12 0.03 0.09 -0.04 2.12 2.08 1ga0A1 VAL 3 HG13 -0.07 0.03 -0.13 -0.04 0.97 0.75 1ga0A1 VAL 3 HG23 -0.05 0.04 0.05 -0.04 0.95 0.94 1ga0A1 SER 4 H 0.03 0.03 0.21 -0.55 8.46 8.18 1ga0A1 SER 4 HA 0.07 0.25 0.57 -0.75 4.49 4.63 1ga0A1 SER 4 HB2 0.04 -0.04 0.19 -0.04 3.95 4.11 1ga0A1 SER 4 HB3 0.03 0.17 0.16 -0.04 3.93 4.25 1ga0A1 GLU 5 H 0.07 0.22 0.18 -0.55 8.60 8.52 1ga0A1 GLU 5 HA 0.04 0.16 0.42 -0.75 4.29 4.17 1ga0A1 GLU 5 HB2 0.08 -0.03 0.18 -0.04 2.09 2.27 1ga0A1 GLU 5 HB3 0.11 0.03 -0.01 -0.04 1.99 2.07 1ga0A1 GLU 5 HG2 0.11 0.06 0.04 -0.04 2.34 2.51 1ga0A1 GLU 5 HG3 0.14 0.00 0.06 -0.04 2.34 2.50 1ga0A1 LYS 6 H 0.05 0.08 -0.10 -0.55 8.42 7.89 1ga0A1 LYS 6 HA 0.05 0.12 0.38 -0.75 4.32 4.12 1ga0A1 LYS 6 HB2 0.04 0.04 0.10 -0.04 1.87 2.00 1ga0A1 LYS 6 HB3 0.03 -0.05 0.08 -0.04 1.79 1.80 1ga0A1 LYS 6 HG2 0.02 0.01 -0.22 -0.04 1.46 1.24 1ga0A1 LYS 6 HG3 0.03 0.01 0.02 -0.04 1.46 1.49 1ga0A1 LYS 6 HD2 0.02 0.03 -0.01 -0.04 1.69 1.68 1ga0A1 LYS 6 HD3 0.03 0.01 0.01 -0.04 1.68 1.69 1ga0A1 LYS 6 HE2 0.02 -0.04 0.01 -0.04 2.99 2.95 1ga0A1 LYS 6 HE3 0.02 0.01 -0.02 -0.04 2.99 2.95 1ga0A1 GLN 7 H 0.02 0.04 -0.29 -0.55 8.47 7.68 1ga0A1 GLN 7 HA -0.00 0.07 0.44 -0.75 4.36 4.12 1ga0A1 GLN 7 HB2 -0.01 0.04 0.13 -0.04 2.15 2.27 1ga0A1 GLN 7 HB3 -0.02 0.07 0.02 -0.04 2.02 2.04 1ga0A1 GLN 7 HG2 0.00 0.05 0.04 -0.04 2.40 2.45 1ga0A1 GLN 7 HG3 0.01 -0.09 0.04 -0.04 2.39 2.31 1ga0A1 GLN 7 HE21 0.01 0.06 0.02 -0.04 6.97 7.01 1ga0A1 GLN 7 HE22 0.00 0.00 0.02 -0.04 7.69 7.68 1ga0A1 LEU 8 H -0.02 0.49 -0.22 -0.55 8.37 8.07 1ga0A1 LEU 8 HA -0.12 0.04 0.36 -0.75 4.35 3.88 1ga0A1 LEU 8 HB2 -0.16 0.07 0.01 -0.04 1.64 1.52 1ga0A1 LEU 8 HB3 -0.03 0.06 0.14 -0.04 1.64 1.77 1ga0A1 LEU 8 HG -0.03 -0.04 -0.26 -0.04 1.64 1.28 1ga0A1 LEU 8 HD13 -0.20 -0.01 -0.01 -0.04 0.93 0.67 1ga0A1 LEU 8 HD23 -0.28 0.01 -0.07 -0.04 0.89 0.50 1ga0A1 ALA 9 H 0.03 0.60 -0.15 -0.55 8.40 8.34 1ga0A1 ALA 9 HA -0.29 0.02 0.38 -0.75 4.34 3.69 1ga0A1 ALA 9 HB3 0.13 0.03 0.10 -0.04 1.41 1.63 1ga0A1 GLU 10 H -0.02 0.36 -0.31 -0.55 8.60 8.09 1ga0A1 GLU 10 HA 0.01 0.01 0.49 -0.75 4.29 4.05 1ga0A1 GLU 10 HB2 -0.00 0.12 0.15 -0.04 2.09 2.32 1ga0A1 GLU 10 HB3 0.01 -0.04 0.02 -0.04 1.99 1.93 1ga0A1 GLU 10 HG2 0.02 -0.05 0.02 -0.04 2.34 2.29 1ga0A1 GLU 10 HG3 0.01 0.27 0.11 -0.04 2.34 2.69 1ga0A1 VAL 11 H -0.05 0.60 -0.02 -0.55 8.24 8.23 1ga0A1 VAL 11 HA 0.01 -0.00 0.35 -0.75 4.13 3.74 1ga0A1 VAL 11 HB -0.09 0.10 0.16 -0.04 2.12 2.25 1ga0A1 VAL 11 HG13 -0.04 -0.00 -0.11 -0.04 0.97 0.77 1ga0A1 VAL 11 HG23 -0.05 0.05 0.03 -0.04 0.95 0.93 1ga0A1 VAL 12 H -0.16 0.59 -0.20 -0.55 8.24 7.92 1ga0A1 VAL 12 HA -0.05 0.03 0.40 -0.75 4.13 3.75 1ga0A1 VAL 12 HB -0.54 0.08 0.09 -0.04 2.12 1.71 1ga0A1 VAL 12 HG13 -0.00 -0.02 -0.15 -0.04 0.97 0.76 1ga0A1 VAL 12 HG23 -0.30 0.06 -0.03 -0.04 0.95 0.64 1ga0A1 ALA 13 H -0.03 0.55 -0.08 -0.55 8.40 8.29 1ga0A1 ALA 13 HA 0.20 -0.03 0.42 -0.75 4.34 4.17 1ga0A1 ALA 13 HB3 0.12 0.02 0.13 -0.04 1.41 1.64 1ga0A1 ASN 14 H 0.01 0.79 -0.10 -0.55 8.53 8.68 1ga0A1 ASN 14 HA 0.01 -0.01 0.39 -0.75 4.76 4.40 1ga0A1 ASN 14 HB2 0.03 0.10 0.05 -0.04 2.88 3.02 1ga0A1 ASN 14 HB3 0.02 -0.07 0.07 -0.04 2.79 2.77 1ga0A1 ASN 14 HD21 0.02 -0.09 -0.05 -0.04 7.03 6.87 1ga0A1 ASN 14 HD22 0.03 -0.02 -0.12 -0.04 7.74 7.59 1ga0A1 THR 15 H -0.01 0.30 -0.54 -0.55 8.28 7.47 1ga0A1 THR 15 HA -0.05 0.12 0.81 -0.75 4.39 4.51 1ga0A1 THR 15 HB 0.03 0.04 0.14 -0.04 4.32 4.49 1ga0A1 THR 15 HG23 0.04 -0.01 -0.05 -0.04 1.22 1.17 1ga0A1 VAL 16 H -0.12 0.70 0.15 -0.55 8.24 8.43 1ga0A1 VAL 16 HA -0.17 0.02 0.39 -0.75 4.13 3.62 1ga0A1 VAL 16 HB -0.71 0.06 0.08 -0.04 2.12 1.50 1ga0A1 VAL 16 HG13 -0.73 -0.02 -0.19 -0.04 0.97 -0.00 1ga0A1 VAL 16 HG23 -0.13 0.02 -0.01 -0.04 0.95 0.78 1ga0A1 THR 17 H -0.16 0.57 -0.01 -0.55 8.28 8.12 1ga0A1 THR 17 HA -0.13 -0.02 0.34 -0.75 4.39 3.83 1ga0A1 THR 17 HB -0.02 0.12 0.08 -0.04 4.32 4.47 1ga0A1 THR 17 HG23 0.01 -0.03 -0.10 -0.04 1.22 1.07 1ga0A1 PRO 18 HA -0.04 0.02 0.43 -0.51 4.44 4.33 1ga0A1 PRO 18 HB2 -0.06 0.09 -0.02 -0.04 2.28 2.25 1ga0A1 PRO 18 HB3 -0.04 -0.03 0.06 -0.04 2.02 1.97 1ga0A1 PRO 18 HG2 -0.04 0.28 0.10 -0.04 2.03 2.32 1ga0A1 PRO 18 HG3 -0.03 -0.06 0.02 -0.04 2.03 1.92 1ga0A1 PRO 18 HD2 -0.07 0.20 -0.60 -0.04 3.68 3.18 1ga0A1 PRO 18 HD3 -0.04 0.09 -0.05 -0.04 3.65 3.61 1ga0A1 LEU 19 H -0.10 0.40 -0.42 -0.55 8.37 7.71 1ga0A1 LEU 19 HA -0.08 -0.01 0.40 -0.75 4.35 3.91 1ga0A1 LEU 19 HB2 -0.07 0.08 0.09 -0.04 1.64 1.70 1ga0A1 LEU 19 HB3 -0.14 0.17 0.19 -0.04 1.64 1.82 1ga0A1 LEU 19 HG -0.30 -0.02 -0.33 -0.04 1.64 0.94 1ga0A1 LEU 19 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 1ga0A1 LEU 19 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 1ga0A1 MET 20 H -0.15 0.69 -0.04 -0.55 8.47 8.42 1ga0A1 MET 20 HA -0.20 -0.03 0.33 -0.75 4.52 3.87 1ga0A1 MET 20 HB2 -0.10 0.09 0.08 -0.04 2.15 2.17 1ga0A1 MET 20 HB3 -0.07 0.13 -0.03 -0.04 2.03 2.02 1ga0A1 MET 20 HG2 -0.13 -0.06 -0.13 -0.04 2.63 2.27 1ga0A1 MET 20 HG3 -0.21 0.09 -0.04 -0.04 2.56 2.37 1ga0A1 MET 20 HE3 0.07 0.00 -0.37 -0.04 2.10 1.76 1ga0A1 LYS 21 H -0.07 0.43 -0.26 -0.55 8.42 7.97 1ga0A1 LYS 21 HA -0.04 0.06 0.51 -0.75 4.32 4.10 1ga0A1 LYS 21 HB2 -0.03 -0.05 0.03 -0.04 1.87 1.79 1ga0A1 LYS 21 HB3 -0.03 -0.00 0.08 -0.04 1.79 1.80 1ga0A1 LYS 21 HG2 -0.03 -0.08 0.02 -0.04 1.46 1.34 1ga0A1 LYS 21 HG3 -0.05 0.10 0.23 -0.04 1.46 1.71 1ga0A1 LYS 21 HD2 -0.03 0.13 -0.18 -0.04 1.69 1.57 1ga0A1 LYS 21 HD3 -0.02 -0.08 -0.08 -0.04 1.68 1.45 1ga0A1 LYS 21 HE2 -0.03 -0.09 0.06 -0.04 2.99 2.89 1ga0A1 LYS 21 HE3 -0.04 0.30 0.21 -0.04 2.99 3.42 1ga0A1 ALA 22 H -0.06 0.56 -0.10 -0.55 8.40 8.25 1ga0A1 ALA 22 HA -0.03 0.02 0.43 -0.75 4.34 4.01 1ga0A1 ALA 22 HB3 -0.03 -0.00 0.11 -0.04 1.41 1.44 1ga0A1 GLN 23 H -0.09 0.46 -0.25 -0.55 8.47 8.04 1ga0A1 GLN 23 HA -0.01 0.14 0.77 -0.75 4.36 4.51 1ga0A1 GLN 23 HB2 -0.28 0.04 -0.04 -0.04 2.15 1.83 1ga0A1 GLN 23 HB3 -0.03 -0.08 0.07 -0.04 2.02 1.94 1ga0A1 GLN 23 HG2 -0.07 0.06 -0.07 -0.04 2.40 2.29 1ga0A1 GLN 23 HG3 -0.08 -0.07 -0.07 -0.04 2.39 2.14 1ga0A1 GLN 23 HE21 0.06 -0.04 -0.03 -0.04 6.97 6.91 1ga0A1 GLN 23 HE22 0.05 -0.01 -0.07 -0.04 7.69 7.62 1ga0A1 SER 24 H -0.05 0.26 -0.48 -0.55 8.46 7.63 1ga0A1 SER 24 HA -0.04 0.06 0.29 -0.75 4.49 4.05 1ga0A1 SER 24 HB2 -0.00 0.10 -0.06 -0.04 3.95 3.94 1ga0A1 SER 24 HB3 -0.02 -0.09 0.14 -0.04 3.93 3.91 1ga0A1 VAL 25 H -0.09 0.47 -0.02 -0.55 8.24 8.06 1ga0A1 VAL 25 HA -0.01 0.16 0.59 -0.75 4.13 4.12 1ga0A1 VAL 25 HB -0.12 -0.08 0.02 -0.04 2.12 1.89 1ga0A1 VAL 25 HG13 0.01 -0.04 -0.15 -0.04 0.97 0.76 1ga0A1 VAL 25 HG23 -0.38 0.00 -0.18 -0.04 0.95 0.35 1ga0A1 PRO 26 HA -0.05 0.03 0.43 -0.51 4.44 4.34 1ga0A1 PRO 26 HB2 0.03 0.12 0.14 -0.04 2.28 2.52 1ga0A1 PRO 26 HB3 -0.22 -0.09 0.07 -0.04 2.02 1.75 1ga0A1 PRO 26 HG2 -0.17 0.08 0.10 -0.04 2.03 2.00 1ga0A1 PRO 26 HG3 -0.22 0.01 0.05 -0.04 2.03 1.83 1ga0A1 PRO 26 HD2 0.08 0.05 0.10 -0.04 3.68 3.86 1ga0A1 PRO 26 HD3 0.01 0.35 0.34 -0.04 3.65 4.32 1ga0A1 GLY 27 H 0.13 0.14 0.04 -0.55 8.43 8.20 1ga0A1 GLY 27 HA2 0.16 0.13 0.65 -0.51 4.01 4.44 1ga0A1 GLY 27 HA3 0.21 0.11 0.21 -0.51 4.01 4.03 1ga0A1 MET 28 H 0.28 0.60 0.25 -0.55 8.47 9.06 1ga0A1 MET 28 HA 0.17 0.31 0.96 -0.75 4.52 5.20 1ga0A1 MET 28 HB2 0.07 -0.01 -0.29 -0.04 2.15 1.88 1ga0A1 MET 28 HB3 0.10 -0.08 -0.06 -0.04 2.03 1.95 1ga0A1 MET 28 HG2 0.10 -0.02 -0.24 -0.04 2.63 2.44 1ga0A1 MET 28 HG3 0.08 0.12 -0.21 -0.04 2.56 2.51 1ga0A1 MET 28 HE3 -0.11 -0.00 -0.15 -0.04 2.10 1.80 1ga0A1 ALA 29 H -0.11 0.69 0.36 -0.55 8.40 8.79 1ga0A1 ALA 29 HA 0.23 0.16 0.99 -0.75 4.34 4.97 1ga0A1 ALA 29 HB3 0.10 -0.02 0.05 -0.04 1.41 1.49 1ga0A1 VAL 30 H 0.30 0.77 0.40 -0.55 8.24 9.17 1ga0A1 VAL 30 HA 0.18 0.34 1.19 -0.75 4.13 5.08 1ga0A1 VAL 30 HB 0.47 -0.02 0.11 -0.04 2.12 2.63 1ga0A1 VAL 30 HG13 0.23 0.02 -0.09 -0.04 0.97 1.08 1ga0A1 VAL 30 HG23 0.19 -0.02 -0.16 -0.04 0.95 0.92 1ga0A1 ALA 31 H 0.17 0.55 0.40 -0.55 8.40 8.98 1ga0A1 ALA 31 HA 0.11 0.37 1.04 -0.75 4.34 5.10 1ga0A1 ALA 31 HB3 0.15 -0.03 -0.01 -0.04 1.41 1.47 1ga0A1 VAL 32 H 0.11 0.60 0.36 -0.55 8.24 8.76 1ga0A1 VAL 32 HA 0.07 0.28 1.17 -0.75 4.13 4.90 1ga0A1 VAL 32 HB 0.20 -0.06 0.12 -0.04 2.12 2.34 1ga0A1 VAL 32 HG13 -0.01 0.04 -0.09 -0.04 0.97 0.86 1ga0A1 VAL 32 HG23 0.14 -0.01 -0.09 -0.04 0.95 0.94 1ga0A1 ILE 33 H 0.02 0.57 0.22 -0.55 8.25 8.51 1ga0A1 ILE 33 HA 0.04 0.23 0.72 -0.75 4.18 4.41 1ga0A1 ILE 33 HB -0.05 -0.10 0.01 -0.04 1.89 1.71 1ga0A1 ILE 33 HG12 -0.03 -0.04 -0.24 -0.04 1.49 1.14 1ga0A1 ILE 33 HG13 -0.10 0.03 -0.21 -0.04 1.21 0.88 1ga0A1 ILE 33 HG23 -0.08 0.01 -0.29 -0.04 0.93 0.54 1ga0A1 ILE 33 HD13 -0.07 -0.01 -0.28 -0.04 0.88 0.49 1ga0A1 TYR 34 H 0.23 0.68 0.24 -0.55 8.29 8.88 1ga0A1 TYR 34 HA -0.02 0.20 0.80 -0.75 4.56 4.78 1ga0A1 TYR 34 HB2 -0.06 0.05 -0.26 -0.04 3.06 2.75 1ga0A1 TYR 34 HB3 -0.11 -0.02 -0.06 -0.04 2.98 2.75 1ga0A1 TYR 34 HD2 -0.16 0.01 0.02 -0.04 7.15 6.97 1ga0A1 TYR 34 HE2 -0.06 0.13 0.01 -0.04 6.85 6.89 1ga0A1 GLN 35 H -0.20 0.30 0.21 -0.55 8.47 8.23 1ga0A1 GLN 35 HA -0.23 0.07 0.39 -0.75 4.36 3.84 1ga0A1 GLN 35 HB2 -0.26 0.15 0.06 -0.04 2.15 2.06 1ga0A1 GLN 35 HB3 -0.22 -0.02 0.23 -0.04 2.02 1.96 1ga0A1 GLN 35 HG2 -0.55 0.04 0.07 -0.04 2.40 1.93 1ga0A1 GLN 35 HG3 -1.84 -0.04 -0.14 -0.04 2.39 0.33 1ga0A1 GLN 35 HE21 -0.12 -0.04 -0.02 -0.04 6.97 6.75 1ga0A1 GLN 35 HE22 -0.25 0.03 0.01 -0.04 7.69 7.44 1ga0A1 GLY 36 H -0.08 0.15 -0.10 -0.55 8.43 7.85 1ga0A1 GLY 36 HA2 -0.08 0.02 0.26 -0.51 4.01 3.70 1ga0A1 GLY 36 HA3 -0.08 0.08 0.39 -0.51 4.01 3.89 1ga0A1 LYS 37 H -0.05 0.30 -0.36 -0.55 8.42 7.75 1ga0A1 LYS 37 HA -0.12 0.15 0.70 -0.75 4.32 4.30 1ga0A1 LYS 37 HB2 -0.20 0.01 0.12 -0.04 1.87 1.76 1ga0A1 LYS 37 HB3 -0.12 0.04 -0.20 -0.04 1.79 1.47 1ga0A1 LYS 37 HG2 -0.11 0.12 -0.09 -0.04 1.46 1.34 1ga0A1 LYS 37 HG3 -0.53 -0.00 -0.25 -0.04 1.46 0.64 1ga0A1 LYS 37 HD2 -0.19 0.00 -0.01 -0.04 1.69 1.45 1ga0A1 LYS 37 HD3 -0.10 -0.02 -0.03 -0.04 1.68 1.49 1ga0A1 LYS 37 HE2 0.02 0.00 -0.01 -0.04 2.99 2.97 1ga0A1 LYS 37 HE3 -0.25 -0.00 -0.05 -0.04 2.99 2.65 1ga0A1 PRO 38 HA -0.21 0.24 0.70 -0.51 4.44 4.66 1ga0A1 PRO 38 HB2 -0.78 -0.02 -0.08 -0.04 2.28 1.35 1ga0A1 PRO 38 HB3 -0.19 0.01 -0.07 -0.04 2.02 1.74 1ga0A1 PRO 38 HG2 -0.26 -0.00 0.06 -0.04 2.03 1.79 1ga0A1 PRO 38 HG3 -0.05 0.03 0.01 -0.04 2.03 1.98 1ga0A1 PRO 38 HD2 -0.16 0.11 0.23 -0.04 3.68 3.81 1ga0A1 PRO 38 HD3 -0.12 0.16 0.09 -0.04 3.65 3.74 1ga0A1 HIS 39 H -0.18 0.47 0.33 -0.55 8.41 8.48 1ga0A1 HIS 39 HA -0.31 0.10 0.82 -0.75 4.63 4.49 1ga0A1 HIS 39 HB2 0.04 -0.07 0.19 -0.04 3.26 3.39 1ga0A1 HIS 39 HB3 -0.11 -0.03 0.05 -0.04 3.20 3.08 1ga0A1 HIS 39 HD2 0.03 0.28 0.08 -0.04 6.97 7.31 1ga0A1 HIS 39 HE1 0.04 -0.06 -0.04 -0.04 7.75 7.65 1ga0A1 TYR 40 H -0.29 0.17 0.15 -0.55 8.29 7.77 1ga0A1 TYR 40 HA -0.15 0.32 1.11 -0.75 4.56 5.09 1ga0A1 TYR 40 HB2 -0.15 -0.01 0.08 -0.04 3.06 2.94 1ga0A1 TYR 40 HB3 -0.08 -0.01 -0.02 -0.04 2.98 2.83 1ga0A1 TYR 40 HD2 -0.04 0.06 -0.08 -0.04 7.15 7.05 1ga0A1 TYR 40 HE2 -0.03 0.10 -0.14 -0.04 6.85 6.74 1ga0A1 TYR 41 H 0.19 0.69 0.34 -0.55 8.29 8.96 1ga0A1 TYR 41 HA -0.04 0.10 0.80 -0.75 4.56 4.67 1ga0A1 TYR 41 HB2 0.29 -0.04 0.07 -0.04 3.06 3.35 1ga0A1 TYR 41 HB3 -0.01 0.02 0.01 -0.04 2.98 2.96 1ga0A1 TYR 41 HD2 0.09 0.01 -0.09 -0.04 7.15 7.12 1ga0A1 TYR 41 HE2 0.06 -0.02 -0.09 -0.04 6.85 6.77 1ga0A1 THR 42 H -0.15 0.22 0.18 -0.55 8.28 7.98 1ga0A1 THR 42 HA 0.18 0.25 1.18 -0.75 4.39 5.24 1ga0A1 THR 42 HB 0.10 0.10 -0.15 -0.04 4.32 4.34 1ga0A1 THR 42 HG23 0.08 -0.07 -0.31 -0.04 1.22 0.87 1ga0A1 PHE 43 H 0.35 0.69 0.38 -0.55 8.34 9.21 1ga0A1 PHE 43 HA 0.08 0.14 0.92 -0.75 4.62 5.01 1ga0A1 PHE 43 HB2 0.08 -0.04 0.02 -0.04 3.15 3.17 1ga0A1 PHE 43 HB3 0.06 -0.00 0.05 -0.04 3.06 3.13 1ga0A1 PHE 43 HD2 0.09 0.09 -0.12 -0.04 7.28 7.30 1ga0A1 PHE 43 HE2 0.10 0.00 -0.13 -0.04 7.38 7.31 1ga0A1 PHE 43 HZ 0.01 -0.02 -0.21 -0.04 7.32 7.06 1ga0A1 GLY 44 H 0.17 0.10 0.19 -0.55 8.43 8.34 1ga0A1 GLY 44 HA2 0.10 0.02 0.43 -0.51 4.01 4.06 1ga0A1 GLY 44 HA3 0.13 0.30 0.62 -0.51 4.01 4.55 1ga0A1 LYS 45 H 0.08 0.59 0.16 -0.55 8.42 8.69 1ga0A1 LYS 45 HA 0.09 0.12 1.02 -0.75 4.32 4.80 1ga0A1 LYS 45 HB2 0.03 -0.05 -0.12 -0.04 1.87 1.68 1ga0A1 LYS 45 HB3 0.06 0.06 -0.22 -0.04 1.79 1.65 1ga0A1 LYS 45 HG2 0.03 -0.02 -0.06 -0.04 1.46 1.37 1ga0A1 LYS 45 HG3 0.01 0.00 -0.07 -0.04 1.46 1.36 1ga0A1 LYS 45 HD2 0.04 0.04 -0.34 -0.04 1.69 1.38 1ga0A1 LYS 45 HD3 0.06 0.04 -0.44 -0.04 1.68 1.30 1ga0A1 LYS 45 HE2 0.03 -0.05 -0.10 -0.04 2.99 2.84 1ga0A1 LYS 45 HE3 0.02 0.01 -0.08 -0.04 2.99 2.91 1ga0A1 ALA 46 H 0.11 0.60 0.08 -0.55 8.40 8.63 1ga0A1 ALA 46 HA 0.11 0.12 0.60 -0.75 4.34 4.41 1ga0A1 ALA 46 HB3 0.06 -0.00 -0.11 -0.04 1.41 1.32 1ga0A1 ASP 47 H 0.14 0.40 -0.02 -0.55 8.40 8.37 1ga0A1 ASP 47 HA 0.38 0.15 0.77 -0.75 4.63 5.17 1ga0A1 ASP 47 HB2 0.29 0.17 -0.14 -0.04 2.71 2.99 1ga0A1 ASP 47 HB3 0.16 -0.09 0.11 -0.04 2.70 2.84 1ga0A1 ILE 48 H 0.25 0.25 0.03 -0.55 8.25 8.24 1ga0A1 ILE 48 HA -0.00 0.12 0.42 -0.75 4.18 3.96 1ga0A1 ILE 48 HB -0.11 -0.03 0.12 -0.04 1.89 1.83 1ga0A1 ILE 48 HG12 -0.19 0.02 -0.01 -0.04 1.49 1.27 1ga0A1 ILE 48 HG13 -0.42 0.00 -0.01 -0.04 1.21 0.74 1ga0A1 ILE 48 HG23 -0.09 0.02 -0.10 -0.04 0.93 0.71 1ga0A1 ILE 48 HD13 -0.63 0.02 -0.01 -0.04 0.88 0.22 1ga0A1 ALA 49 H 0.03 0.09 -0.00 -0.55 8.40 7.97 1ga0A1 ALA 49 HA -0.02 0.13 0.42 -0.75 4.34 4.11 1ga0A1 ALA 49 HB3 -0.06 0.01 0.07 -0.04 1.41 1.39 1ga0A1 ALA 50 H 0.04 -0.01 -0.31 -0.55 8.40 7.58 1ga0A1 ALA 50 HA 0.02 0.15 0.56 -0.75 4.34 4.31 1ga0A1 ALA 50 HB3 0.07 -0.01 0.02 -0.04 1.41 1.45 1ga0A1 ASN 51 H 0.04 0.16 -0.57 -0.55 8.53 7.61 1ga0A1 ASN 51 HA 0.03 0.03 0.29 -0.75 4.76 4.36 1ga0A1 ASN 51 HB2 0.01 0.02 -0.14 -0.04 2.88 2.74 1ga0A1 ASN 51 HB3 0.02 0.17 0.04 -0.04 2.79 2.98 1ga0A1 ASN 51 HD21 0.02 -0.06 0.05 -0.04 7.03 7.00 1ga0A1 ASN 51 HD22 0.02 0.02 0.07 -0.04 7.74 7.81 1ga0A1 LYS 52 H 0.07 0.24 -0.07 -0.55 8.42 8.11 1ga0A1 LYS 52 HA 0.05 0.21 0.68 -0.75 4.32 4.51 1ga0A1 LYS 52 HB2 0.10 -0.17 0.08 -0.04 1.87 1.83 1ga0A1 LYS 52 HB3 0.07 0.10 -0.04 -0.04 1.79 1.88 1ga0A1 LYS 52 HG2 0.05 0.05 -0.04 -0.04 1.46 1.48 1ga0A1 LYS 52 HG3 0.06 0.01 -0.18 -0.04 1.46 1.31 1ga0A1 LYS 52 HD2 0.11 -0.07 -0.07 -0.04 1.69 1.62 1ga0A1 LYS 52 HD3 0.06 0.10 -0.04 -0.04 1.68 1.76 1ga0A1 LYS 52 HE2 0.06 0.01 -0.04 -0.04 2.99 2.97 1ga0A1 LYS 52 HE3 0.09 -0.04 -0.03 -0.04 2.99 2.97 1ga0A1 PRO 53 HA 0.08 0.16 0.70 -0.51 4.44 4.87 1ga0A1 PRO 53 HB2 0.06 0.12 0.01 -0.04 2.28 2.43 1ga0A1 PRO 53 HB3 0.05 0.01 0.06 -0.04 2.02 2.10 1ga0A1 PRO 53 HG2 0.05 -0.02 -0.05 -0.04 2.03 1.98 1ga0A1 PRO 53 HG3 0.04 0.02 0.05 -0.04 2.03 2.10 1ga0A1 PRO 53 HD2 0.05 0.05 0.21 -0.04 3.68 3.95 1ga0A1 PRO 53 HD3 0.04 0.28 0.25 -0.04 3.65 4.18 1ga0A1 VAL 54 H 0.12 0.62 0.12 -0.55 8.24 8.54 1ga0A1 VAL 54 HA 0.14 0.01 0.46 -0.75 4.13 3.99 1ga0A1 VAL 54 HB 0.20 0.04 -0.08 -0.04 2.12 2.24 1ga0A1 VAL 54 HG13 0.35 -0.02 -0.28 -0.04 0.97 0.99 1ga0A1 VAL 54 HG23 0.26 -0.05 -0.36 -0.04 0.95 0.76 1ga0A1 THR 55 H 0.12 0.14 0.22 -0.55 8.28 8.22 1ga0A1 THR 55 HA 0.05 0.26 0.76 -0.75 4.39 4.71 1ga0A1 THR 55 HB 0.02 0.05 0.13 -0.04 4.32 4.48 1ga0A1 THR 55 HG23 0.06 0.09 -0.24 -0.04 1.22 1.09 1ga0A1 PRO 56 HA -0.07 0.07 0.49 -0.51 4.44 4.42 1ga0A1 PRO 56 HB2 -0.20 0.06 0.02 -0.04 2.28 2.11 1ga0A1 PRO 56 HB3 -0.44 0.00 0.09 -0.04 2.02 1.63 1ga0A1 PRO 56 HG2 -0.13 0.09 0.04 -0.04 2.03 1.98 1ga0A1 PRO 56 HG3 -0.11 0.04 -0.03 -0.04 2.03 1.89 1ga0A1 PRO 56 HD2 -0.05 0.13 0.18 -0.04 3.68 3.90 1ga0A1 PRO 56 HD3 -0.01 0.18 0.14 -0.04 3.65 3.92 1ga0A1 GLN 57 H -0.04 0.03 -0.54 -0.55 8.47 7.37 1ga0A1 GLN 57 HA -0.18 0.14 0.82 -0.75 4.36 4.38 1ga0A1 GLN 57 HB2 -0.17 0.04 -0.05 -0.04 2.15 1.92 1ga0A1 GLN 57 HB3 -0.66 0.03 0.06 -0.04 2.02 1.40 1ga0A1 GLN 57 HG2 -0.25 0.02 -0.14 -0.04 2.40 2.00 1ga0A1 GLN 57 HG3 -0.13 -0.07 -0.11 -0.04 2.39 2.03 1ga0A1 GLN 57 HE21 -0.04 0.02 -0.03 -0.04 6.97 6.88 1ga0A1 GLN 57 HE22 -0.08 -0.02 -0.05 -0.04 7.69 7.50 1ga0A1 THR 58 H 0.07 0.19 -0.11 -0.55 8.28 7.88 1ga0A1 THR 58 HA 0.08 0.26 0.51 -0.75 4.39 4.49 1ga0A1 THR 58 HB 0.21 -0.01 0.10 -0.04 4.32 4.58 1ga0A1 THR 58 HG23 -0.28 0.05 -0.09 -0.04 1.22 0.85 1ga0A1 LEU 59 H 0.03 0.65 0.20 -0.55 8.37 8.71 1ga0A1 LEU 59 HA 0.08 0.18 0.47 -0.75 4.35 4.33 1ga0A1 LEU 59 HB2 -0.10 -0.07 -0.04 -0.04 1.64 1.38 1ga0A1 LEU 59 HB3 -0.18 -0.04 -0.15 -0.04 1.64 1.23 1ga0A1 LEU 59 HG 0.11 0.11 -0.18 -0.04 1.64 1.64 1ga0A1 LEU 59 HD13 0.05 -0.02 -0.19 -0.04 0.93 0.73 1ga0A1 LEU 59 HD23 0.15 -0.02 -0.27 -0.04 0.89 0.71 1ga0A1 PHE 60 H 0.22 0.64 0.33 -0.55 8.34 8.98 1ga0A1 PHE 60 HA 0.13 0.18 0.81 -0.75 4.62 4.99 1ga0A1 PHE 60 HB2 0.10 0.00 -0.06 -0.04 3.15 3.15 1ga0A1 PHE 60 HB3 0.25 0.05 -0.08 -0.04 3.06 3.23 1ga0A1 PHE 60 HD2 0.34 0.10 -0.25 -0.04 7.28 7.43 1ga0A1 PHE 60 HE2 0.18 -0.00 -0.19 -0.04 7.38 7.32 1ga0A1 PHE 60 HZ 0.18 -0.04 -0.24 -0.04 7.32 7.18 1ga0A1 GLU 61 H -1.26 0.16 0.07 -0.55 8.60 7.03 1ga0A1 GLU 61 HA -0.30 0.22 0.76 -0.75 4.29 4.22 1ga0A1 GLU 61 HB2 -0.84 -0.06 0.09 -0.04 2.09 1.23 1ga0A1 GLU 61 HB3 -0.24 -0.03 -0.02 -0.04 1.99 1.66 1ga0A1 GLU 61 HG2 -0.28 0.15 -0.03 -0.04 2.34 2.14 1ga0A1 GLU 61 HG3 -0.58 0.03 -0.09 -0.04 2.34 1.65 1ga0A1 LEU 62 H -0.12 0.73 0.28 -0.55 8.37 8.71 1ga0A1 LEU 62 HA 0.05 0.12 0.40 -0.75 4.35 4.17 1ga0A1 LEU 62 HB2 -0.08 0.08 0.03 -0.04 1.64 1.64 1ga0A1 LEU 62 HB3 0.03 -0.15 -0.17 -0.04 1.64 1.30 1ga0A1 LEU 62 HG -0.06 0.07 -0.20 -0.04 1.64 1.41 1ga0A1 LEU 62 HD13 -0.03 -0.01 -0.25 -0.04 0.93 0.60 1ga0A1 LEU 62 HD23 0.08 0.00 -0.21 -0.04 0.89 0.73 1ga0A1 GLY 63 H -0.05 0.13 -0.15 -0.55 8.43 7.82 1ga0A1 GLY 63 HA2 0.02 0.12 0.24 -0.51 4.01 3.88 1ga0A1 GLY 63 HA3 0.05 0.07 0.28 -0.51 4.01 3.90 1ga0A1 SER 64 H 0.07 0.07 0.36 -0.55 8.46 8.41 1ga0A1 SER 64 HA 0.08 0.06 0.43 -0.75 4.49 4.31 1ga0A1 SER 64 HB2 0.11 0.10 0.32 -0.04 3.95 4.44 1ga0A1 SER 64 HB3 0.21 0.06 0.21 -0.04 3.93 4.37 1ga0A1 ILE 65 H 0.06 0.41 -0.49 -0.55 8.25 7.68 1ga0A1 ILE 65 HA -0.00 0.15 0.36 -0.75 4.18 3.93 1ga0A1 ILE 65 HB 0.09 0.01 -0.13 -0.04 1.89 1.81 1ga0A1 ILE 65 HG12 0.07 0.06 -0.43 -0.04 1.49 1.16 1ga0A1 ILE 65 HG13 0.09 -0.01 -0.37 -0.04 1.21 0.88 1ga0A1 ILE 65 HG23 0.11 -0.01 -0.10 -0.04 0.93 0.89 1ga0A1 ILE 65 HD13 0.13 0.00 -0.25 -0.04 0.88 0.72 1ga0A1 SER 66 H 0.04 0.49 -0.45 -0.55 8.46 7.99 1ga0A1 SER 66 HA 0.08 0.02 0.32 -0.75 4.49 4.15 1ga0A1 SER 66 HB2 0.01 0.12 0.05 -0.04 3.95 4.08 1ga0A1 SER 66 HB3 -0.02 -0.06 0.06 -0.04 3.93 3.87 1ga0A1 LYS 67 H 0.06 0.50 -0.51 -0.55 8.42 7.90 1ga0A1 LYS 67 HA 0.08 -0.02 0.39 -0.75 4.32 4.02 1ga0A1 LYS 67 HB2 0.07 0.26 0.13 -0.04 1.87 2.29 1ga0A1 LYS 67 HB3 0.09 -0.02 0.09 -0.04 1.79 1.90 1ga0A1 LYS 67 HG2 0.07 -0.09 0.03 -0.04 1.46 1.43 1ga0A1 LYS 67 HG3 0.08 -0.02 0.11 -0.04 1.46 1.59 1ga0A1 LYS 67 HD2 0.26 0.10 0.10 -0.04 1.69 2.11 1ga0A1 LYS 67 HD3 0.22 0.03 0.07 -0.04 1.68 1.95 1ga0A1 LYS 67 HE2 -0.34 0.00 -0.03 -0.04 2.99 2.58 1ga0A1 LYS 67 HE3 -0.01 -0.08 0.01 -0.04 2.99 2.87 1ga0A1 THR 68 H -0.09 0.48 -0.36 -0.55 8.28 7.76 1ga0A1 THR 68 HA -0.41 0.11 0.52 -0.75 4.39 3.86 1ga0A1 THR 68 HB -1.26 0.03 -0.01 -0.04 4.32 3.03 1ga0A1 THR 68 HG23 -1.30 0.01 -0.10 -0.04 1.22 -0.22 1ga0A1 PHE 69 H 0.24 0.27 -0.30 -0.55 8.34 8.00 1ga0A1 PHE 69 HA 0.10 0.09 0.41 -0.75 4.62 4.47 1ga0A1 PHE 69 HB2 -0.14 0.18 0.09 -0.04 3.15 3.25 1ga0A1 PHE 69 HB3 -0.23 -0.05 -0.07 -0.04 3.06 2.67 1ga0A1 PHE 69 HD2 -0.53 0.02 -0.04 -0.04 7.28 6.70 1ga0A1 PHE 69 HE2 -0.76 0.01 -0.16 -0.04 7.38 6.43 1ga0A1 PHE 69 HZ -0.89 -0.02 -0.16 -0.04 7.32 6.20 1ga0A1 THR 70 H 0.20 0.31 -0.21 -0.55 8.28 8.04 1ga0A1 THR 70 HA 0.25 -0.01 0.35 -0.75 4.39 4.23 1ga0A1 THR 70 HB 0.16 0.18 0.13 -0.04 4.32 4.75 1ga0A1 THR 70 HG23 0.23 -0.00 -0.11 -0.04 1.22 1.29 1ga0A1 GLY 71 H 0.13 0.59 -0.18 -0.55 8.43 8.42 1ga0A1 GLY 71 HA2 0.22 -0.03 0.31 -0.51 4.01 4.00 1ga0A1 GLY 71 HA3 0.12 0.35 0.17 -0.51 4.01 4.14 1ga0A1 VAL 72 H 0.22 0.47 -0.25 -0.55 8.24 8.13 1ga0A1 VAL 72 HA 0.18 0.16 0.39 -0.75 4.13 4.11 1ga0A1 VAL 72 HB 0.42 0.04 0.09 -0.04 2.12 2.64 1ga0A1 VAL 72 HG13 0.22 -0.02 -0.22 -0.04 0.97 0.90 1ga0A1 VAL 72 HG23 0.22 0.05 0.02 -0.04 0.95 1.21 1ga0A1 LEU 73 H 0.16 0.57 -0.20 -0.55 8.37 8.36 1ga0A1 LEU 73 HA 0.06 0.01 0.34 -0.75 4.35 4.00 1ga0A1 LEU 73 HB2 0.01 0.02 0.05 -0.04 1.64 1.68 1ga0A1 LEU 73 HB3 0.05 0.10 0.09 -0.04 1.64 1.84 1ga0A1 LEU 73 HG -0.06 0.01 -0.24 -0.04 1.64 1.31 1ga0A1 LEU 73 HD13 -0.06 -0.02 -0.14 -0.04 0.93 0.67 1ga0A1 LEU 73 HD23 -0.29 -0.04 -0.12 -0.04 0.89 0.40 1ga0A1 GLY 74 H 0.15 0.56 -0.30 -0.55 8.43 8.30 1ga0A1 GLY 74 HA2 -0.05 0.01 0.38 -0.51 4.01 3.85 1ga0A1 GLY 74 HA3 0.22 0.07 0.22 -0.51 4.01 4.01 1ga0A1 GLY 75 H 0.16 0.57 -0.17 -0.55 8.43 8.44 1ga0A1 GLY 75 HA2 0.12 -0.02 0.43 -0.51 4.01 4.03 1ga0A1 GLY 75 HA3 0.12 0.20 0.40 -0.51 4.01 4.22 1ga0A1 ASP 76 H 0.08 0.58 -0.27 -0.55 8.40 8.24 1ga0A1 ASP 76 HA 0.04 0.10 0.34 -0.75 4.63 4.36 1ga0A1 ASP 76 HB2 0.05 0.05 0.04 -0.04 2.71 2.81 1ga0A1 ASP 76 HB3 0.03 0.15 0.07 -0.04 2.70 2.91 1ga0A1 ALA 77 H 0.01 0.47 -0.24 -0.55 8.40 8.10 1ga0A1 ALA 77 HA -0.01 -0.00 0.39 -0.75 4.34 3.97 1ga0A1 ALA 77 HB3 -0.06 0.03 0.06 -0.04 1.41 1.40 1ga0A1 ILE 78 H 0.04 0.49 -0.30 -0.55 8.25 7.93 1ga0A1 ILE 78 HA 0.04 0.18 0.49 -0.75 4.18 4.13 1ga0A1 ILE 78 HB 0.07 0.21 0.18 -0.04 1.89 2.30 1ga0A1 ILE 78 HG12 0.08 -0.15 -0.20 -0.04 1.49 1.18 1ga0A1 ILE 78 HG13 0.08 0.18 -0.02 -0.04 1.21 1.41 1ga0A1 ILE 78 HG23 0.07 -0.01 -0.06 -0.04 0.93 0.88 1ga0A1 ILE 78 HD13 0.13 -0.03 -0.12 -0.04 0.88 0.81 1ga0A1 ALA 79 H 0.04 0.58 -0.06 -0.55 8.40 8.42 1ga0A1 ALA 79 HA 0.03 0.02 0.40 -0.75 4.34 4.03 1ga0A1 ALA 79 HB3 0.03 0.00 0.13 -0.04 1.41 1.53 1ga0A1 ARG 80 H 0.02 0.28 -0.58 -0.55 8.46 7.63 1ga0A1 ARG 80 HA 0.01 0.04 0.61 -0.75 4.34 4.25 1ga0A1 ARG 80 HB2 0.01 0.10 0.15 -0.04 1.90 2.12 1ga0A1 ARG 80 HB3 0.01 -0.05 0.07 -0.04 1.80 1.78 1ga0A1 ARG 80 HG2 0.01 -0.07 0.02 -0.04 1.67 1.59 1ga0A1 ARG 80 HG3 0.01 0.09 -0.03 -0.04 1.67 1.70 1ga0A1 ARG 80 HD2 -0.00 0.01 -0.11 -0.04 3.22 3.07 1ga0A1 ARG 80 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.13 1ga0A1 GLY 81 H 0.03 0.47 -0.26 -0.55 8.43 8.13 1ga0A1 GLY 81 HA2 0.04 0.05 0.33 -0.51 4.01 3.92 1ga0A1 GLY 81 HA3 0.03 0.06 0.57 -0.51 4.01 4.16 1ga0A1 GLU 82 H 0.02 0.30 -0.11 -0.55 8.60 8.27 1ga0A1 GLU 82 HA 0.05 0.07 0.46 -0.75 4.29 4.11 1ga0A1 GLU 82 HB2 -0.01 0.04 0.05 -0.04 2.09 2.13 1ga0A1 GLU 82 HB3 0.01 -0.06 0.01 -0.04 1.99 1.91 1ga0A1 GLU 82 HG2 0.01 0.01 -0.08 -0.04 2.34 2.24 1ga0A1 GLU 82 HG3 0.01 0.02 -0.10 -0.04 2.34 2.23 1ga0A1 ILE 83 H 0.03 0.29 -0.12 -0.55 8.25 7.90 1ga0A1 ILE 83 HA 0.19 0.17 0.60 -0.75 4.18 4.38 1ga0A1 ILE 83 HB -0.19 -0.06 0.02 -0.04 1.89 1.62 1ga0A1 ILE 83 HG12 -0.05 -0.05 -0.34 -0.04 1.49 1.01 1ga0A1 ILE 83 HG13 0.02 -0.06 -0.53 -0.04 1.21 0.59 1ga0A1 ILE 83 HG23 -0.33 0.00 -0.22 -0.04 0.93 0.34 1ga0A1 ILE 83 HD13 -0.10 0.03 -0.11 -0.04 0.88 0.65 1ga0A1 SER 84 H 0.18 0.29 0.15 -0.55 8.46 8.52 1ga0A1 SER 84 HA 0.09 0.23 0.78 -0.75 4.49 4.83 1ga0A1 SER 84 HB2 0.09 0.17 -0.06 -0.04 3.95 4.11 1ga0A1 SER 84 HB3 0.12 -0.03 0.05 -0.04 3.93 4.03 1ga0A1 LEU 85 H 0.09 0.27 0.11 -0.55 8.37 8.29 1ga0A1 LEU 85 HA 0.11 0.07 0.40 -0.75 4.35 4.18 1ga0A1 LEU 85 HB2 0.06 0.05 0.08 -0.04 1.64 1.79 1ga0A1 LEU 85 HB3 -0.01 -0.04 0.04 -0.04 1.64 1.59 1ga0A1 LEU 85 HG 0.06 0.01 -0.04 -0.04 1.64 1.63 1ga0A1 LEU 85 HD13 -0.14 0.04 -0.05 -0.04 0.93 0.74 1ga0A1 LEU 85 HD23 -0.06 -0.00 -0.15 -0.04 0.89 0.63 1ga0A1 ASP 86 H 0.09 0.05 -0.32 -0.55 8.40 7.67 1ga0A1 ASP 86 HA 0.09 0.12 0.59 -0.75 4.63 4.68 1ga0A1 ASP 86 HB2 0.07 -0.01 -0.01 -0.04 2.71 2.72 1ga0A1 ASP 86 HB3 0.07 0.04 0.07 -0.04 2.70 2.83 1ga0A1 ASP 87 H 0.15 0.28 -0.37 -0.55 8.40 7.90 1ga0A1 ASP 87 HA 0.11 0.13 0.54 -0.75 4.63 4.65 1ga0A1 ASP 87 HB2 0.35 0.06 0.10 -0.04 2.71 3.18 1ga0A1 ASP 87 HB3 0.17 0.10 0.04 -0.04 2.70 2.97 1ga0A1 PRO 88 HA 0.17 0.23 0.60 -0.51 4.44 4.92 1ga0A1 PRO 88 HB2 0.11 -0.06 0.05 -0.04 2.28 2.34 1ga0A1 PRO 88 HB3 0.11 0.05 0.10 -0.04 2.02 2.24 1ga0A1 PRO 88 HG2 0.03 -0.10 0.07 -0.04 2.03 1.99 1ga0A1 PRO 88 HG3 0.04 0.09 0.06 -0.04 2.03 2.18 1ga0A1 PRO 88 HD2 0.05 0.08 0.25 -0.04 3.68 4.02 1ga0A1 PRO 88 HD3 0.08 0.21 0.18 -0.04 3.65 4.07 1ga0A1 VAL 89 H 0.24 0.62 0.25 -0.55 8.24 8.81 1ga0A1 VAL 89 HA 0.25 0.05 0.31 -0.75 4.13 3.98 1ga0A1 VAL 89 HB 0.30 0.08 0.08 -0.04 2.12 2.53 1ga0A1 VAL 89 HG13 -0.04 -0.00 -0.14 -0.04 0.97 0.75 1ga0A1 VAL 89 HG23 0.33 0.01 -0.22 -0.04 0.95 1.03 1ga0A1 THR 90 H 0.13 0.14 -0.22 -0.55 8.28 7.79 1ga0A1 THR 90 HA 0.00 0.15 0.21 -0.75 4.39 4.00 1ga0A1 THR 90 HB -0.01 0.05 -0.01 -0.04 4.32 4.31 1ga0A1 THR 90 HG23 0.03 0.04 0.02 -0.04 1.22 1.27 1ga0A1 ARG 91 H 0.00 0.43 -0.60 -0.55 8.46 7.74 1ga0A1 ARG 91 HA -0.13 0.04 0.38 -0.75 4.34 3.87 1ga0A1 ARG 91 HB2 -0.14 -0.07 0.08 -0.04 1.90 1.74 1ga0A1 ARG 91 HB3 -0.46 0.12 0.04 -0.04 1.80 1.46 1ga0A1 ARG 91 HG2 -0.59 0.03 -0.06 -0.04 1.67 1.01 1ga0A1 ARG 91 HG3 -0.21 -0.04 0.05 -0.04 1.67 1.43 1ga0A1 ARG 91 HD2 -0.13 -0.06 0.03 -0.04 3.22 3.02 1ga0A1 ARG 91 HD3 -0.63 0.01 -0.03 -0.04 3.22 2.53 1ga0A1 TYR 92 H 0.05 0.42 -0.21 -0.55 8.29 7.99 1ga0A1 TYR 92 HA 0.03 0.17 0.78 -0.75 4.56 4.78 1ga0A1 TYR 92 HB2 0.01 0.03 0.06 -0.04 3.06 3.12 1ga0A1 TYR 92 HB3 -0.04 0.00 0.15 -0.04 2.98 3.05 1ga0A1 TYR 92 HD2 0.02 0.02 0.00 -0.04 7.15 7.15 1ga0A1 TYR 92 HE2 0.03 0.05 0.01 -0.04 6.85 6.90 1ga0A1 TRP 93 H 0.17 0.21 -0.39 -0.55 7.97 7.41 1ga0A1 TRP 93 HA -0.04 0.13 0.71 -0.75 4.62 4.66 1ga0A1 TRP 93 HB2 -0.09 0.05 -0.19 -0.04 3.23 2.95 1ga0A1 TRP 93 HB3 -0.18 -0.01 0.12 -0.04 3.23 3.12 1ga0A1 TRP 93 HD1 -0.05 0.04 0.03 -0.04 7.22 7.20 1ga0A1 TRP 93 HE1 -0.03 -0.02 -0.03 -0.04 10.20 10.08 1ga0A1 TRP 93 HE3 -0.40 0.05 -0.06 -0.04 7.59 7.15 1ga0A1 TRP 93 HZ2 0.03 -0.03 -0.01 -0.04 7.44 7.38 1ga0A1 TRP 93 HZ3 -0.43 0.03 -0.06 -0.04 7.13 6.63 1ga0A1 TRP 93 HH2 0.21 -0.05 -0.27 -0.04 7.19 7.04 1ga0A1 PRO 94 HA -0.03 0.20 0.44 -0.51 4.44 4.54 1ga0A1 PRO 94 HB2 -0.00 -0.02 -0.01 -0.04 2.28 2.20 1ga0A1 PRO 94 HB3 -0.00 0.10 0.07 -0.04 2.02 2.15 1ga0A1 PRO 94 HG2 0.07 -0.06 -0.01 -0.04 2.03 1.98 1ga0A1 PRO 94 HG3 0.04 0.06 -0.00 -0.04 2.03 2.09 1ga0A1 PRO 94 HD2 0.20 0.09 -0.01 -0.04 3.68 3.92 1ga0A1 PRO 94 HD3 0.07 0.27 -0.21 -0.04 3.65 3.74 1ga0A1 GLN 95 H -0.03 0.07 -0.40 -0.55 8.47 7.56 1ga0A1 GLN 95 HA -0.12 0.10 0.38 -0.75 4.36 3.96 1ga0A1 GLN 95 HB2 -0.33 -0.01 -0.03 -0.04 2.15 1.73 1ga0A1 GLN 95 HB3 -0.19 -0.03 0.05 -0.04 2.02 1.81 1ga0A1 GLN 95 HG2 0.09 -0.03 -0.01 -0.04 2.40 2.41 1ga0A1 GLN 95 HG3 -0.00 0.02 -0.01 -0.04 2.39 2.37 1ga0A1 GLN 95 HE21 0.08 0.06 -0.04 -0.04 6.97 7.02 1ga0A1 GLN 95 HE22 0.05 -0.00 -0.05 -0.04 7.69 7.65 1ga0A1 LEU 96 H -0.53 0.47 -0.47 -0.55 8.37 7.29 1ga0A1 LEU 96 HA -0.62 -0.00 0.53 -0.75 4.35 3.50 1ga0A1 LEU 96 HB2 -1.12 -0.07 0.07 -0.04 1.64 0.48 1ga0A1 LEU 96 HB3 -0.51 0.10 0.19 -0.04 1.64 1.37 1ga0A1 LEU 96 HG -1.27 0.03 -0.07 -0.04 1.64 0.28 1ga0A1 LEU 96 HD13 -0.89 -0.01 -0.10 -0.04 0.93 -0.11 1ga0A1 LEU 96 HD23 -1.50 -0.02 -0.07 -0.04 0.89 -0.73 1ga0A1 THR 97 H -0.19 0.29 0.09 -0.55 8.28 7.92 1ga0A1 THR 97 HA -0.05 0.22 0.60 -0.75 4.39 4.41 1ga0A1 THR 97 HB -0.02 -0.05 0.05 -0.04 4.32 4.26 1ga0A1 THR 97 HG23 -0.07 0.03 -0.07 -0.04 1.22 1.06 1ga0A1 GLY 98 H 0.02 0.05 -0.06 -0.55 8.43 7.90 1ga0A1 GLY 98 HA2 0.07 0.00 0.44 -0.51 4.01 4.01 1ga0A1 GLY 98 HA3 0.19 0.14 0.35 -0.51 4.01 4.18 1ga0A1 LYS 99 H 0.05 0.13 0.23 -0.55 8.42 8.27 1ga0A1 LYS 99 HA 0.09 0.14 0.49 -0.75 4.32 4.28 1ga0A1 LYS 99 HB2 0.01 -0.01 0.13 -0.04 1.87 1.97 1ga0A1 LYS 99 HB3 0.02 0.01 0.13 -0.04 1.79 1.91 1ga0A1 LYS 99 HG2 0.03 0.02 0.13 -0.04 1.46 1.59 1ga0A1 LYS 99 HG3 0.01 -0.02 0.07 -0.04 1.46 1.49 1ga0A1 LYS 99 HD2 0.03 -0.03 0.06 -0.04 1.69 1.71 1ga0A1 LYS 99 HD3 0.05 0.01 0.07 -0.04 1.68 1.77 1ga0A1 LYS 99 HE2 0.03 0.19 0.03 -0.04 2.99 3.20 1ga0A1 LYS 99 HE3 0.02 -0.05 0.03 -0.04 2.99 2.95 1ga0A1 GLN 100 H 0.03 0.09 -0.28 -0.55 8.47 7.76 1ga0A1 GLN 100 HA -0.12 0.08 0.45 -0.75 4.36 4.01 1ga0A1 GLN 100 HB2 -0.41 0.05 0.13 -0.04 2.15 1.87 1ga0A1 GLN 100 HB3 -0.20 -0.05 0.11 -0.04 2.02 1.83 1ga0A1 GLN 100 HG2 -0.56 -0.01 -0.35 -0.04 2.40 1.44 1ga0A1 GLN 100 HG3 -0.56 0.18 -0.03 -0.04 2.39 1.95 1ga0A1 GLN 100 HE21 0.20 0.29 0.07 -0.04 6.97 7.50 1ga0A1 GLN 100 HE22 0.16 0.30 -0.02 -0.04 7.69 8.08 1ga0A1 TRP 101 H 0.26 0.29 -0.51 -0.55 7.97 7.46 1ga0A1 TRP 101 HA 0.16 0.14 0.59 -0.75 4.62 4.75 1ga0A1 TRP 101 HB2 0.05 0.26 0.01 -0.04 3.23 3.50 1ga0A1 TRP 101 HB3 0.09 -0.15 0.06 -0.04 3.23 3.18 1ga0A1 TRP 101 HD1 0.06 -0.02 -0.07 -0.04 7.22 7.16 1ga0A1 TRP 101 HE1 0.25 0.48 -0.02 -0.04 10.20 10.87 1ga0A1 TRP 101 HE3 0.14 -0.07 0.03 -0.04 7.59 7.65 1ga0A1 TRP 101 HZ2 0.26 0.00 0.01 -0.04 7.44 7.68 1ga0A1 TRP 101 HZ3 0.02 -0.07 -0.05 -0.04 7.13 6.99 1ga0A1 TRP 101 HH2 -0.24 -0.04 -0.04 -0.04 7.19 6.83 1ga0A1 GLN 102 H 0.12 0.45 -0.24 -0.55 8.47 8.26 1ga0A1 GLN 102 HA 0.14 -0.05 0.50 -0.75 4.36 4.20 1ga0A1 GLN 102 HB2 0.08 -0.01 0.15 -0.04 2.15 2.33 1ga0A1 GLN 102 HB3 0.05 0.10 0.14 -0.04 2.02 2.28 1ga0A1 GLN 102 HG2 0.06 0.02 -0.13 -0.04 2.40 2.31 1ga0A1 GLN 102 HG3 0.07 -0.05 0.06 -0.04 2.39 2.43 1ga0A1 GLN 102 HE21 0.03 -0.02 0.01 -0.04 6.97 6.94 1ga0A1 GLN 102 HE22 0.04 -0.02 0.01 -0.04 7.69 7.69 1ga0A1 GLY 103 H 0.12 0.08 0.18 -0.55 8.43 8.27 1ga0A1 GLY 103 HA2 0.09 -0.03 0.33 -0.51 4.01 3.89 1ga0A1 GLY 103 HA3 0.08 0.19 0.62 -0.51 4.01 4.39 1ga0A1 ILE 104 H 0.19 0.47 -0.32 -0.55 8.25 8.04 1ga0A1 ILE 104 HA 0.16 0.08 0.79 -0.75 4.18 4.45 1ga0A1 ILE 104 HB 0.41 0.04 0.19 -0.04 1.89 2.50 1ga0A1 ILE 104 HG12 0.09 0.03 0.03 -0.04 1.49 1.59 1ga0A1 ILE 104 HG13 0.07 0.11 -0.16 -0.04 1.21 1.19 1ga0A1 ILE 104 HG23 0.25 -0.04 -0.05 -0.04 0.93 1.05 1ga0A1 ILE 104 HD13 -0.24 -0.03 0.04 -0.04 0.88 0.61 1ga0A1 ARG 105 H 0.18 0.12 0.18 -0.55 8.46 8.39 1ga0A1 ARG 105 HA 0.18 0.20 0.82 -0.75 4.34 4.79 1ga0A1 ARG 105 HB2 0.16 -0.21 0.08 -0.04 1.90 1.89 1ga0A1 ARG 105 HB3 0.14 0.23 0.14 -0.04 1.80 2.27 1ga0A1 ARG 105 HG2 0.13 0.11 -0.22 -0.04 1.67 1.65 1ga0A1 ARG 105 HG3 0.14 0.07 -0.15 -0.04 1.67 1.70 1ga0A1 ARG 105 HD2 0.11 -0.01 0.02 -0.04 3.22 3.30 1ga0A1 ARG 105 HD3 0.11 0.03 -0.02 -0.04 3.22 3.30 1ga0A1 MET 106 H 0.18 0.71 0.17 -0.55 8.47 8.99 1ga0A1 MET 106 HA 0.22 0.00 0.39 -0.75 4.52 4.38 1ga0A1 MET 106 HB2 0.18 0.09 0.17 -0.04 2.15 2.55 1ga0A1 MET 106 HB3 0.31 -0.03 -0.01 -0.04 2.03 2.26 1ga0A1 MET 106 HG2 0.28 0.08 -0.19 -0.04 2.63 2.76 1ga0A1 MET 106 HG3 0.15 0.04 -0.05 -0.04 2.56 2.66 1ga0A1 MET 106 HE3 -0.34 0.02 -0.11 -0.04 2.10 1.62 1ga0A1 LEU 107 H 0.09 0.51 -0.06 -0.55 8.37 8.36 1ga0A1 LEU 107 HA -0.17 0.07 0.38 -0.75 4.35 3.88 1ga0A1 LEU 107 HB2 0.00 -0.00 0.03 -0.04 1.64 1.63 1ga0A1 LEU 107 HB3 0.11 -0.03 0.02 -0.04 1.64 1.71 1ga0A1 LEU 107 HG 0.28 -0.04 -0.39 -0.04 1.64 1.45 1ga0A1 LEU 107 HD13 -0.30 0.00 -0.03 -0.04 0.93 0.56 1ga0A1 LEU 107 HD23 -0.04 0.02 -0.08 -0.04 0.89 0.75 1ga0A1 ASP 108 H 0.14 0.17 -0.31 -0.55 8.40 7.85 1ga0A1 ASP 108 HA 0.13 0.06 0.29 -0.75 4.63 4.36 1ga0A1 ASP 108 HB2 0.15 0.16 0.08 -0.04 2.71 3.06 1ga0A1 ASP 108 HB3 0.09 -0.08 -0.35 -0.04 2.70 2.32 1ga0A1 LEU 109 H 0.09 0.41 -0.20 -0.55 8.37 8.13 1ga0A1 LEU 109 HA 0.05 -0.04 0.41 -0.75 4.35 4.02 1ga0A1 LEU 109 HB2 0.16 0.13 0.12 -0.04 1.64 2.01 1ga0A1 LEU 109 HB3 0.14 0.04 -0.05 -0.04 1.64 1.73 1ga0A1 LEU 109 HG 0.25 0.05 -0.04 -0.04 1.64 1.86 1ga0A1 LEU 109 HD13 0.12 -0.02 -0.12 -0.04 0.93 0.87 1ga0A1 LEU 109 HD23 0.23 -0.00 0.01 -0.04 0.89 1.08 1ga0A1 ALA 110 H -0.28 0.56 -0.16 -0.55 8.40 7.97 1ga0A1 ALA 110 HA -0.52 -0.04 0.40 -0.75 4.34 3.42 1ga0A1 ALA 110 HB3 -1.37 0.02 0.07 -0.04 1.41 0.08 1ga0A1 THR 111 H -0.22 0.28 -0.37 -0.55 8.28 7.42 1ga0A1 THR 111 HA -0.60 0.26 0.96 -0.75 4.39 4.26 1ga0A1 THR 111 HB 0.19 -0.03 0.10 -0.04 4.32 4.53 1ga0A1 THR 111 HG23 -0.10 0.06 -0.18 -0.04 1.22 0.95 1ga0A1 TYR 112 H -0.28 0.27 -0.21 -0.55 8.29 7.52 1ga0A1 TYR 112 HA -0.05 -0.03 0.37 -0.75 4.56 4.10 1ga0A1 TYR 112 HB2 -0.05 0.12 0.10 -0.04 3.06 3.19 1ga0A1 TYR 112 HB3 -0.03 0.24 -0.07 -0.04 2.98 3.08 1ga0A1 TYR 112 HD2 -0.01 0.07 -0.01 -0.04 7.15 7.16 1ga0A1 TYR 112 HE2 -0.01 0.01 0.03 -0.04 6.85 6.85 1ga0A1 THR 113 H -0.07 0.47 -0.01 -0.55 8.28 8.12 1ga0A1 THR 113 HA -0.17 0.51 1.14 -0.75 4.39 5.11 1ga0A1 THR 113 HB -0.58 -0.18 0.14 -0.04 4.32 3.67 1ga0A1 THR 113 HG23 -1.10 0.08 -0.33 -0.04 1.22 -0.17 1ga0A1 ALA 114 H 0.03 0.18 -0.13 -0.55 8.40 7.93 1ga0A1 ALA 114 HA 0.10 0.04 0.37 -0.75 4.34 4.10 1ga0A1 ALA 114 HB3 0.02 -0.00 -0.06 -0.04 1.41 1.33 1ga0A1 GLY 115 H 0.17 -0.03 -0.36 -0.55 8.43 7.66 1ga0A1 GLY 115 HA2 0.32 0.07 0.07 -0.51 4.01 3.96 1ga0A1 GLY 115 HA3 0.28 0.44 0.86 -0.51 4.01 5.07 1ga0A1 GLY 116 H 0.33 -0.01 0.04 -0.55 8.43 8.24 1ga0A1 GLY 116 HA2 0.58 0.10 0.21 -0.51 4.01 4.39 1ga0A1 GLY 116 HA3 0.58 0.13 0.90 -0.51 4.01 5.11 1ga0A1 LEU 117 H 0.13 -0.10 -0.08 -0.55 8.37 7.78 1ga0A1 LEU 117 HA -0.55 0.10 0.32 -0.75 4.35 3.48 1ga0A1 LEU 117 HB2 -0.09 -0.09 -0.01 -0.04 1.64 1.41 1ga0A1 LEU 117 HB3 -0.13 0.02 -0.21 -0.04 1.64 1.28 1ga0A1 LEU 117 HG -1.12 -0.03 -0.14 -0.04 1.64 0.31 1ga0A1 LEU 117 HD13 -0.07 0.01 -0.09 -0.04 0.93 0.74 1ga0A1 LEU 117 HD23 -1.36 0.03 -0.09 -0.04 0.89 -0.57 1ga0A1 PRO 118 HA 0.13 0.15 0.48 -0.51 4.44 4.69 1ga0A1 PRO 118 HB2 0.12 -0.06 0.07 -0.04 2.28 2.37 1ga0A1 PRO 118 HB3 0.17 0.07 0.13 -0.04 2.02 2.35 1ga0A1 PRO 118 HG2 0.28 0.01 0.00 -0.04 2.03 2.28 1ga0A1 PRO 118 HG3 0.34 0.03 0.08 -0.04 2.03 2.44 1ga0A1 PRO 118 HD2 -0.14 0.01 0.15 -0.04 3.68 3.66 1ga0A1 PRO 118 HD3 0.16 0.23 0.17 -0.04 3.65 4.17 1ga0A1 LEU 119 H 0.08 0.17 0.17 -0.55 8.37 8.24 1ga0A1 LEU 119 HA 0.00 0.13 0.55 -0.75 4.35 4.27 1ga0A1 LEU 119 HB2 0.06 0.15 0.20 -0.04 1.64 2.01 1ga0A1 LEU 119 HB3 0.05 -0.07 0.16 -0.04 1.64 1.73 1ga0A1 LEU 119 HG 0.04 -0.08 -0.17 -0.04 1.64 1.40 1ga0A1 LEU 119 HD13 0.10 -0.01 0.05 -0.04 0.93 1.02 1ga0A1 LEU 119 HD23 0.06 0.01 0.01 -0.04 0.89 0.94 1ga0A1 GLN 120 H 0.03 0.16 -0.12 -0.55 8.47 7.99 1ga0A1 GLN 120 HA -0.01 0.10 0.93 -0.75 4.36 4.62 1ga0A1 GLN 120 HB2 -0.00 -0.03 -0.04 -0.04 2.15 2.04 1ga0A1 GLN 120 HB3 -0.04 0.15 -0.10 -0.04 2.02 2.00 1ga0A1 GLN 120 HG2 0.01 -0.01 -0.27 -0.04 2.40 2.09 1ga0A1 GLN 120 HG3 0.01 0.01 -0.05 -0.04 2.39 2.32 1ga0A1 VAL 121 H -0.08 0.12 0.07 -0.55 8.24 7.80 1ga0A1 VAL 121 HA -0.54 0.15 0.58 -0.75 4.13 3.56 1ga0A1 VAL 121 HB -0.14 -0.03 0.07 -0.04 2.12 1.99 1ga0A1 VAL 121 HG13 -0.42 0.04 -0.07 -0.04 0.97 0.48 1ga0A1 VAL 121 HG23 -0.02 -0.01 -0.05 -0.04 0.95 0.84 1ga0A1 PRO 122 HA -0.13 0.06 0.42 -0.51 4.44 4.29 1ga0A1 PRO 122 HB2 -0.12 -0.13 0.03 -0.04 2.28 2.02 1ga0A1 PRO 122 HB3 -0.11 0.10 0.11 -0.04 2.02 2.09 1ga0A1 PRO 122 HG2 -0.47 -0.06 0.07 -0.04 2.03 1.53 1ga0A1 PRO 122 HG3 -0.28 0.11 0.07 -0.04 2.03 1.89 1ga0A1 PRO 122 HD2 -1.81 0.06 0.24 -0.04 3.68 2.13 1ga0A1 PRO 122 HD3 -0.56 0.25 0.20 -0.04 3.65 3.50 1ga0A1 ASP 123 H -0.06 0.15 0.15 -0.55 8.40 8.09 1ga0A1 ASP 123 HA -0.06 0.16 0.37 -0.75 4.63 4.35 1ga0A1 ASP 123 HB2 -0.03 -0.03 0.07 -0.04 2.71 2.68 1ga0A1 ASP 123 HB3 -0.03 0.03 0.03 -0.04 2.70 2.70 1ga0A1 GLU 124 H -0.06 0.01 -0.36 -0.55 8.60 7.64 1ga0A1 GLU 124 HA -0.02 0.08 0.33 -0.75 4.29 3.93 1ga0A1 GLU 124 HB2 -0.00 0.01 -0.00 -0.04 2.09 2.05 1ga0A1 GLU 124 HB3 -0.01 0.01 0.04 -0.04 1.99 1.99 1ga0A1 GLU 124 HG2 -0.06 -0.15 -0.07 -0.04 2.34 2.02 1ga0A1 GLU 124 HG3 -0.04 0.05 -0.17 -0.04 2.34 2.13 1ga0A1 VAL 125 H -0.10 0.44 -0.54 -0.55 8.24 7.49 1ga0A1 VAL 125 HA -0.02 -0.07 0.43 -0.75 4.13 3.72 1ga0A1 VAL 125 HB -0.16 0.25 0.07 -0.04 2.12 2.25 1ga0A1 VAL 125 HG13 -0.02 -0.05 -0.19 -0.04 0.97 0.67 1ga0A1 VAL 125 HG23 -0.20 0.00 -0.08 -0.04 0.95 0.63 1ga0A1 THR 126 H 0.00 0.09 0.19 -0.55 8.28 8.01 1ga0A1 THR 126 HA -0.02 0.26 0.98 -0.75 4.39 4.86 1ga0A1 THR 126 HB -0.01 -0.04 0.17 -0.04 4.32 4.41 1ga0A1 THR 126 HG23 -0.02 0.03 -0.19 -0.04 1.22 1.00 1ga0A1 ASP 127 H 0.02 0.13 0.08 -0.55 8.40 8.09 1ga0A1 ASP 127 HA 0.01 0.43 0.43 -0.75 4.63 4.75 1ga0A1 ASP 127 HB2 0.02 -0.13 0.25 -0.04 2.71 2.82 1ga0A1 ASP 127 HB3 0.01 0.30 0.11 -0.04 2.70 3.08 1ga0A1 ASN 128 H 0.04 0.26 0.20 -0.55 8.53 8.48 1ga0A1 ASN 128 HA 0.10 0.11 0.60 -0.75 4.76 4.82 1ga0A1 ASN 128 HB2 0.06 0.05 0.16 -0.04 2.88 3.11 1ga0A1 ASN 128 HB3 0.11 0.09 0.06 -0.04 2.79 3.01 1ga0A1 ASN 128 HD21 -0.03 -0.01 0.01 -0.04 7.03 6.95 1ga0A1 ASN 128 HD22 0.00 0.09 0.03 -0.04 7.74 7.83 1ga0A1 ALA 129 H 0.07 0.13 -0.02 -0.55 8.40 8.04 1ga0A1 ALA 129 HA 0.12 0.15 0.47 -0.75 4.34 4.32 1ga0A1 ALA 129 HB3 0.06 0.04 0.07 -0.04 1.41 1.53 1ga0A1 SER 130 H 0.08 0.05 -0.30 -0.55 8.46 7.73 1ga0A1 SER 130 HA 0.08 0.16 0.53 -0.75 4.49 4.50 1ga0A1 SER 130 HB2 0.05 0.11 0.06 -0.04 3.95 4.12 1ga0A1 SER 130 HB3 0.04 0.07 0.07 -0.04 3.93 4.07 1ga0A1 LEU 131 H 0.15 0.22 -0.29 -0.55 8.37 7.90 1ga0A1 LEU 131 HA 0.18 0.07 0.46 -0.75 4.35 4.31 1ga0A1 LEU 131 HB2 0.15 0.07 0.12 -0.04 1.64 1.93 1ga0A1 LEU 131 HB3 0.31 0.09 0.18 -0.04 1.64 2.17 1ga0A1 LEU 131 HG 0.67 0.04 -0.12 -0.04 1.64 2.19 1ga0A1 LEU 131 HD13 0.18 0.01 -0.01 -0.04 0.93 1.06 1ga0A1 LEU 131 HD23 0.08 -0.02 -0.04 -0.04 0.89 0.86 1ga0A1 LEU 132 H 0.32 0.48 -0.11 -0.55 8.37 8.52 1ga0A1 LEU 132 HA 0.08 0.04 0.38 -0.75 4.35 4.10 1ga0A1 LEU 132 HB2 0.30 -0.00 0.10 -0.04 1.64 2.00 1ga0A1 LEU 132 HB3 0.11 0.12 0.14 -0.04 1.64 1.96 1ga0A1 LEU 132 HG -0.15 0.01 -0.21 -0.04 1.64 1.24 1ga0A1 LEU 132 HD13 -1.03 0.01 -0.12 -0.04 0.93 -0.24 1ga0A1 LEU 132 HD23 -0.08 0.02 -0.03 -0.04 0.89 0.75 1ga0A1 ARG 133 H 0.12 0.29 -0.33 -0.55 8.46 7.99 1ga0A1 ARG 133 HA 0.05 0.03 0.35 -0.75 4.34 4.02 1ga0A1 ARG 133 HB2 0.09 0.03 0.20 -0.04 1.90 2.17 1ga0A1 ARG 133 HB3 0.10 0.04 -0.04 -0.04 1.80 1.86 1ga0A1 ARG 133 HG2 0.06 -0.01 -0.00 -0.04 1.67 1.67 1ga0A1 ARG 133 HG3 0.05 -0.00 0.05 -0.04 1.67 1.73 1ga0A1 ARG 133 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.19 1ga0A1 ARG 133 HD3 0.04 0.04 0.02 -0.04 3.22 3.28 1ga0A1 PHE 134 H 0.24 0.39 -0.29 -0.55 8.34 8.12 1ga0A1 PHE 134 HA 0.03 0.02 0.44 -0.75 4.62 4.35 1ga0A1 PHE 134 HB2 -0.05 -0.04 0.13 -0.04 3.15 3.14 1ga0A1 PHE 134 HB3 -0.14 0.16 0.25 -0.04 3.06 3.30 1ga0A1 PHE 134 HD2 -0.52 -0.00 0.03 -0.04 7.28 6.75 1ga0A1 PHE 134 HE2 -0.29 0.00 0.00 -0.04 7.38 7.05 1ga0A1 PHE 134 HZ -0.15 0.04 -0.00 -0.04 7.32 7.18 1ga0A1 TYR 135 H 0.13 0.46 -0.06 -0.55 8.29 8.27 1ga0A1 TYR 135 HA -0.05 0.05 0.43 -0.75 4.56 4.24 1ga0A1 TYR 135 HB2 -0.07 0.03 0.12 -0.04 3.06 3.10 1ga0A1 TYR 135 HB3 0.02 0.00 0.01 -0.04 2.98 2.98 1ga0A1 TYR 135 HD2 0.35 0.02 -0.05 -0.04 7.15 7.44 1ga0A1 TYR 135 HE2 0.18 -0.03 -0.03 -0.04 6.85 6.94 1ga0A1 GLN 136 H 0.11 0.51 -0.20 -0.55 8.47 8.33 1ga0A1 GLN 136 HA 0.22 -0.02 0.46 -0.75 4.36 4.26 1ga0A1 GLN 136 HB2 0.04 0.08 0.15 -0.04 2.15 2.37 1ga0A1 GLN 136 HB3 0.04 -0.06 -0.01 -0.04 2.02 1.95 1ga0A1 GLN 136 HG2 -0.18 0.05 0.05 -0.04 2.40 2.28 1ga0A1 GLN 136 HG3 -0.09 -0.06 -0.04 -0.04 2.39 2.16 1ga0A1 GLN 136 HE21 -0.08 -0.11 0.12 -0.04 6.97 6.86 1ga0A1 GLN 136 HE22 -0.09 0.06 0.07 -0.04 7.69 7.69 1ga0A1 ASN 137 H 0.11 0.39 -0.21 -0.55 8.53 8.27 1ga0A1 ASN 137 HA 0.06 0.05 0.58 -0.75 4.76 4.69 1ga0A1 ASN 137 HB2 0.06 -0.08 0.08 -0.04 2.88 2.90 1ga0A1 ASN 137 HB3 0.09 0.11 0.15 -0.04 2.79 3.09 1ga0A1 ASN 137 HD21 0.03 -0.05 0.01 -0.04 7.03 6.98 1ga0A1 ASN 137 HD22 0.03 -0.02 0.04 -0.04 7.74 7.75 1ga0A1 TRP 138 H 0.22 0.21 -0.30 -0.55 7.97 7.56 1ga0A1 TRP 138 HA -0.10 -0.07 0.36 -0.75 4.62 4.05 1ga0A1 TRP 138 HB2 -0.38 -0.02 0.07 -0.04 3.23 2.86 1ga0A1 TRP 138 HB3 -0.02 0.16 0.09 -0.04 3.23 3.42 1ga0A1 TRP 138 HD1 -0.07 -0.03 -0.08 -0.04 7.22 7.00 1ga0A1 TRP 138 HE1 -0.03 0.15 -0.51 -0.04 10.20 9.77 1ga0A1 TRP 138 HE3 -0.41 0.11 -0.10 -0.04 7.59 7.15 1ga0A1 TRP 138 HZ2 -0.06 -0.13 -0.73 -0.04 7.44 6.48 1ga0A1 TRP 138 HZ3 -1.67 0.01 -0.13 -0.04 7.13 5.30 1ga0A1 TRP 138 HH2 -0.34 0.21 -0.27 -0.04 7.19 6.75 1ga0A1 GLN 139 H -0.39 0.10 0.11 -0.55 8.47 7.75 1ga0A1 GLN 139 HA -0.72 0.22 0.90 -0.75 4.36 4.01 1ga0A1 GLN 139 HB2 -0.27 -0.08 0.14 -0.04 2.15 1.91 1ga0A1 GLN 139 HB3 -0.34 0.05 -0.00 -0.04 2.02 1.68 1ga0A1 GLN 139 HG2 -0.16 0.16 -0.15 -0.04 2.40 2.20 1ga0A1 GLN 139 HG3 -0.17 -0.09 -0.01 -0.04 2.39 2.08 1ga0A1 GLN 139 HE21 -0.25 -0.08 0.04 -0.04 6.97 6.64 1ga0A1 GLN 139 HE22 -0.28 0.02 0.02 -0.04 7.69 7.40 1ga0A1 PRO 140 HA -0.56 -0.00 0.37 -0.51 4.44 3.74 1ga0A1 PRO 140 HB2 -0.28 0.25 0.09 -0.04 2.28 2.30 1ga0A1 PRO 140 HB3 -0.88 -0.05 -0.00 -0.04 2.02 1.05 1ga0A1 PRO 140 HG2 -0.49 -0.03 0.05 -0.04 2.03 1.52 1ga0A1 PRO 140 HG3 -0.64 0.14 0.07 -0.04 2.03 1.55 1ga0A1 PRO 140 HD2 -0.79 0.03 0.19 -0.04 3.68 3.07 1ga0A1 PRO 140 HD3 -1.94 0.15 -0.02 -0.04 3.65 1.80 1ga0A1 GLN 141 H -0.21 0.30 0.33 -0.55 8.47 8.34 1ga0A1 GLN 141 HA -0.50 0.09 0.66 -0.75 4.36 3.86 1ga0A1 GLN 141 HB2 -1.16 0.01 0.14 -0.04 2.15 1.10 1ga0A1 GLN 141 HB3 -1.48 -0.06 0.08 -0.04 2.02 0.51 1ga0A1 GLN 141 HG2 -0.43 -0.05 0.05 -0.04 2.40 1.93 1ga0A1 GLN 141 HG3 -0.34 0.12 0.00 -0.04 2.39 2.13 1ga0A1 GLN 141 HE21 -0.08 -0.03 0.02 -0.04 6.97 6.84 1ga0A1 GLN 141 HE22 -0.56 -0.01 0.02 -0.04 7.69 7.10 1ga0A1 TRP 142 H 0.01 0.42 0.06 -0.55 7.97 7.91 1ga0A1 TRP 142 HA -0.04 0.14 0.82 -0.75 4.62 4.79 1ga0A1 TRP 142 HB2 -0.01 -0.11 -0.11 -0.04 3.23 2.96 1ga0A1 TRP 142 HB3 -0.02 0.01 -0.00 -0.04 3.23 3.17 1ga0A1 TRP 142 HD1 -0.02 -0.01 -0.04 -0.04 7.22 7.11 1ga0A1 TRP 142 HE1 -0.01 -0.02 -0.07 -0.04 10.20 10.06 1ga0A1 TRP 142 HE3 0.05 -0.07 -0.59 -0.04 7.59 6.94 1ga0A1 TRP 142 HZ2 0.01 0.01 -0.05 -0.04 7.44 7.36 1ga0A1 TRP 142 HZ3 0.06 -0.02 -0.08 -0.04 7.13 7.06 1ga0A1 TRP 142 HH2 0.03 0.01 -0.03 -0.04 7.19 7.16 1ga0A1 LYS 143 H 0.17 0.06 0.09 -0.55 8.42 8.18 1ga0A1 LYS 143 HA 0.03 0.14 0.47 -0.75 4.32 4.20 1ga0A1 LYS 143 HB2 0.08 -0.07 0.06 -0.04 1.87 1.90 1ga0A1 LYS 143 HB3 0.05 0.12 0.05 -0.04 1.79 1.97 1ga0A1 LYS 143 HG2 0.01 0.04 0.04 -0.04 1.46 1.51 1ga0A1 LYS 143 HG3 0.03 -0.05 0.02 -0.04 1.46 1.42 1ga0A1 LYS 143 HD2 0.05 -0.03 0.02 -0.04 1.69 1.68 1ga0A1 LYS 143 HD3 0.04 0.03 0.01 -0.04 1.68 1.72 1ga0A1 LYS 143 HE2 0.02 -0.04 0.00 -0.04 2.99 2.94 1ga0A1 LYS 143 HE3 0.01 0.01 0.00 -0.04 2.99 2.98 1ga0A1 PRO 144 HA 0.07 0.13 0.36 -0.51 4.44 4.50 1ga0A1 PRO 144 HB2 0.10 0.02 0.01 -0.04 2.28 2.36 1ga0A1 PRO 144 HB3 0.11 -0.10 0.10 -0.04 2.02 2.09 1ga0A1 PRO 144 HG2 0.06 0.05 -0.08 -0.04 2.03 2.02 1ga0A1 PRO 144 HG3 0.05 0.17 0.06 -0.04 2.03 2.27 1ga0A1 PRO 144 HD2 0.05 0.04 0.18 -0.04 3.68 3.91 1ga0A1 PRO 144 HD3 0.01 0.14 0.24 -0.04 3.65 4.00 1ga0A1 GLY 145 H -0.03 0.52 0.25 -0.55 8.43 8.62 1ga0A1 GLY 145 HA2 -0.42 -0.04 0.29 -0.51 4.01 3.33 1ga0A1 GLY 145 HA3 0.22 0.04 0.36 -0.51 4.01 4.11 1ga0A1 THR 146 H -0.12 0.08 -0.13 -0.55 8.28 7.56 1ga0A1 THR 146 HA -0.06 0.26 1.06 -0.75 4.39 4.89 1ga0A1 THR 146 HB -0.01 -0.06 0.05 -0.04 4.32 4.25 1ga0A1 THR 146 HG23 0.05 0.06 -0.29 -0.04 1.22 1.01 1ga0A1 THR 147 H -0.23 0.07 0.11 -0.55 8.28 7.68 1ga0A1 THR 147 HA -0.37 0.29 0.89 -0.75 4.39 4.45 1ga0A1 THR 147 HB -0.59 -0.10 -0.08 -0.04 4.32 3.50 1ga0A1 THR 147 HG23 -1.22 0.02 -0.35 -0.04 1.22 -0.38 1ga0A1 ARG 148 H -0.28 0.83 0.26 -0.55 8.46 8.71 1ga0A1 ARG 148 HA -0.17 0.27 0.84 -0.75 4.34 4.53 1ga0A1 ARG 148 HB2 -0.19 -0.04 -0.08 -0.04 1.90 1.55 1ga0A1 ARG 148 HB3 -0.11 0.02 0.12 -0.04 1.80 1.78 1ga0A1 ARG 148 HG2 0.03 -0.05 -0.30 -0.04 1.67 1.31 1ga0A1 ARG 148 HG3 0.13 0.13 -0.04 -0.04 1.67 1.85 1ga0A1 ARG 148 HD2 0.08 -0.03 -0.09 -0.04 3.22 3.14 1ga0A1 ARG 148 HD3 0.04 -0.00 -0.07 -0.04 3.22 3.14 1ga0A1 LEU 149 H 0.00 0.59 0.21 -0.55 8.37 8.63 1ga0A1 LEU 149 HA -0.04 0.26 0.73 -0.75 4.35 4.54 1ga0A1 LEU 149 HB2 -0.06 -0.05 -0.13 -0.04 1.64 1.36 1ga0A1 LEU 149 HB3 0.08 -0.11 0.08 -0.04 1.64 1.66 1ga0A1 LEU 149 HG 0.07 0.12 -0.24 -0.04 1.64 1.55 1ga0A1 LEU 149 HD13 0.05 0.01 -0.09 -0.04 0.93 0.86 1ga0A1 LEU 149 HD23 0.26 -0.01 -0.12 -0.04 0.89 0.98 1ga0A1 TYR 150 H 0.00 0.29 0.02 -0.55 8.29 8.05 1ga0A1 TYR 150 HA -1.04 -0.03 0.40 -0.75 4.56 3.14 1ga0A1 TYR 150 HB2 -0.29 0.16 0.18 -0.04 3.06 3.08 1ga0A1 TYR 150 HB3 -0.19 -0.00 0.18 -0.04 2.98 2.93 1ga0A1 TYR 150 HD2 -0.47 0.01 -0.03 -0.04 7.15 6.62 1ga0A1 TYR 150 HE2 -0.03 -0.01 0.01 -0.04 6.85 6.78 1ga0A1 ALA 151 H -0.75 0.12 0.23 -0.55 8.40 7.46 1ga0A1 ALA 151 HA -0.18 0.09 0.78 -0.75 4.34 4.27 1ga0A1 ALA 151 HB3 0.02 0.09 -0.23 -0.04 1.41 1.25 1ga0A1 ASN 152 H -0.11 0.80 0.38 -0.55 8.53 9.06 1ga0A1 ASN 152 HA -0.06 0.03 0.59 -0.75 4.76 4.56 1ga0A1 ASN 152 HB2 -0.03 0.18 0.30 -0.04 2.88 3.30 1ga0A1 ASN 152 HB3 -0.02 -0.08 0.09 -0.04 2.79 2.73 1ga0A1 ASN 152 HD21 0.02 -0.00 0.04 -0.04 7.03 7.05 1ga0A1 ASN 152 HD22 -0.00 -0.03 0.06 -0.04 7.74 7.73 1ga0A1 ALA 153 H 0.03 0.41 -0.26 -0.55 8.40 8.03 1ga0A1 ALA 153 HA 0.16 -0.01 0.32 -0.75 4.34 4.06 1ga0A1 ALA 153 HB3 0.18 0.05 -0.20 -0.04 1.41 1.40 1ga0A1 SER 154 H 0.07 0.22 -0.71 -0.55 8.46 7.50 1ga0A1 SER 154 HA 0.09 0.10 0.69 -0.75 4.49 4.62 1ga0A1 SER 154 HB2 0.08 -0.00 0.05 -0.04 3.95 4.04 1ga0A1 SER 154 HB3 0.20 0.10 0.27 -0.04 3.93 4.46 1ga0A1 ILE 155 H 0.12 0.40 0.21 -0.55 8.25 8.42 1ga0A1 ILE 155 HA 0.07 0.11 0.34 -0.75 4.18 3.94 1ga0A1 ILE 155 HB -0.03 0.14 0.18 -0.04 1.89 2.15 1ga0A1 ILE 155 HG12 0.12 -0.12 -0.03 -0.04 1.49 1.42 1ga0A1 ILE 155 HG13 0.06 -0.00 0.13 -0.04 1.21 1.36 1ga0A1 ILE 155 HG23 0.08 0.02 0.04 -0.04 0.93 1.04 1ga0A1 ILE 155 HD13 0.02 0.03 0.08 -0.04 0.88 0.97 1ga0A1 GLY 156 H 0.05 0.43 -0.27 -0.55 8.43 8.10 1ga0A1 GLY 156 HA2 -0.05 -0.02 0.40 -0.51 4.01 3.84 1ga0A1 GLY 156 HA3 -0.00 0.14 0.28 -0.51 4.01 3.91 1ga0A1 LEU 157 H 0.07 0.34 -0.38 -0.55 8.37 7.85 1ga0A1 LEU 157 HA -0.09 -0.04 0.40 -0.75 4.35 3.87 1ga0A1 LEU 157 HB2 -0.04 0.04 0.08 -0.04 1.64 1.68 1ga0A1 LEU 157 HB3 -0.02 0.19 0.09 -0.04 1.64 1.86 1ga0A1 LEU 157 HG -0.14 -0.01 -0.18 -0.04 1.64 1.27 1ga0A1 LEU 157 HD13 -0.35 -0.03 -0.00 -0.04 0.93 0.51 1ga0A1 LEU 157 HD23 -0.67 0.01 -0.03 -0.04 0.89 0.16 1ga0A1 PHE 158 H 0.15 0.44 -0.26 -0.55 8.34 8.11 1ga0A1 PHE 158 HA -0.06 0.01 0.35 -0.75 4.62 4.17 1ga0A1 PHE 158 HB2 -0.04 -0.06 -0.16 -0.04 3.15 2.85 1ga0A1 PHE 158 HB3 -0.05 0.16 0.07 -0.04 3.06 3.20 1ga0A1 PHE 158 HD2 -0.04 0.00 -0.05 -0.04 7.28 7.15 1ga0A1 PHE 158 HE2 -0.04 -0.00 -0.12 -0.04 7.38 7.18 1ga0A1 PHE 158 HZ -0.04 0.02 -0.13 -0.04 7.32 7.12 1ga0A1 GLY 159 H 0.03 0.56 -0.24 -0.55 8.43 8.23 1ga0A1 GLY 159 HA2 -0.22 0.04 0.33 -0.51 4.01 3.64 1ga0A1 GLY 159 HA3 -0.08 0.02 0.28 -0.51 4.01 3.72 1ga0A1 ALA 160 H -0.16 0.45 -0.10 -0.55 8.40 8.04 1ga0A1 ALA 160 HA -0.11 -0.04 0.49 -0.75 4.34 3.93 1ga0A1 ALA 160 HB3 -0.21 0.01 0.09 -0.04 1.41 1.26 1ga0A1 LEU 161 H -0.23 0.58 -0.15 -0.55 8.37 8.03 1ga0A1 LEU 161 HA -0.21 0.07 0.56 -0.75 4.35 4.02 1ga0A1 LEU 161 HB2 -0.19 0.08 0.08 -0.04 1.64 1.58 1ga0A1 LEU 161 HB3 -0.11 -0.02 0.03 -0.04 1.64 1.49 1ga0A1 LEU 161 HG -0.25 0.07 0.02 -0.04 1.64 1.45 1ga0A1 LEU 161 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.84 1ga0A1 LEU 161 HD23 -0.35 -0.01 -0.13 -0.04 0.89 0.36 1ga0A1 ALA 162 H -0.41 0.51 -0.17 -0.55 8.40 7.78 1ga0A1 ALA 162 HA -0.47 0.04 0.40 -0.75 4.34 3.57 1ga0A1 ALA 162 HB3 -0.68 0.00 0.04 -0.04 1.41 0.73 1ga0A1 VAL 163 H -0.17 0.30 -0.33 -0.55 8.24 7.49 1ga0A1 VAL 163 HA -0.10 0.13 0.65 -0.75 4.13 4.05 1ga0A1 VAL 163 HB -0.06 -0.00 0.01 -0.04 2.12 2.03 1ga0A1 VAL 163 HG13 -0.06 -0.00 -0.08 -0.04 0.97 0.78 1ga0A1 VAL 163 HG23 -0.03 0.00 -0.04 -0.04 0.95 0.85 1ga0A1 LYS 164 H -0.13 0.29 -0.44 -0.55 8.42 7.58 1ga0A1 LYS 164 HA -0.05 -0.03 0.35 -0.75 4.32 3.83 1ga0A1 LYS 164 HB2 -0.06 0.33 0.23 -0.04 1.87 2.33 1ga0A1 LYS 164 HB3 0.03 0.00 0.01 -0.04 1.79 1.79 1ga0A1 LYS 164 HG2 -0.07 -0.11 0.07 -0.04 1.46 1.32 1ga0A1 LYS 164 HG3 -0.13 0.04 0.11 -0.04 1.46 1.44 1ga0A1 LYS 164 HD2 -0.01 0.14 0.16 -0.04 1.69 1.95 1ga0A1 LYS 164 HD3 0.01 -0.04 0.08 -0.04 1.68 1.69 1ga0A1 LYS 164 HE2 -0.12 -0.11 0.04 -0.04 2.99 2.76 1ga0A1 LYS 164 HE3 -0.29 -0.10 0.03 -0.04 2.99 2.59 1ga0A1 PRO 165 HA 0.03 0.04 0.42 -0.51 4.44 4.42 1ga0A1 PRO 165 HB2 0.00 -0.02 -0.00 -0.04 2.28 2.22 1ga0A1 PRO 165 HB3 0.05 0.03 0.10 -0.04 2.02 2.17 1ga0A1 PRO 165 HG2 0.07 0.21 0.04 -0.04 2.03 2.30 1ga0A1 PRO 165 HG3 0.20 -0.01 0.08 -0.04 2.03 2.27 1ga0A1 PRO 165 HD2 -0.10 0.22 -0.17 -0.04 3.68 3.58 1ga0A1 PRO 165 HD3 -0.01 0.16 0.12 -0.04 3.65 3.88 1ga0A1 SER 166 H -0.03 0.22 -0.49 -0.55 8.46 7.61 1ga0A1 SER 166 HA -0.01 0.05 0.38 -0.75 4.49 4.15 1ga0A1 SER 166 HB2 -0.03 -0.06 0.09 -0.04 3.95 3.90 1ga0A1 SER 166 HB3 -0.04 0.01 0.08 -0.04 3.93 3.93 1ga0A1 GLY 167 H -0.02 0.58 -0.25 -0.55 8.43 8.19 1ga0A1 GLY 167 HA2 -0.01 0.02 0.31 -0.51 4.01 3.82 1ga0A1 GLY 167 HA3 -0.01 0.06 0.53 -0.51 4.01 4.09 1ga0A1 MET 168 H -0.03 0.12 -0.42 -0.55 8.47 7.59 1ga0A1 MET 168 HA -0.02 0.20 0.87 -0.75 4.52 4.81 1ga0A1 MET 168 HB2 -0.04 -0.02 -0.06 -0.04 2.15 1.99 1ga0A1 MET 168 HB3 -0.04 -0.09 -0.06 -0.04 2.03 1.80 1ga0A1 MET 168 HG2 -0.02 0.00 -0.12 -0.04 2.63 2.45 1ga0A1 MET 168 HG3 -0.03 0.17 -0.20 -0.04 2.56 2.47 1ga0A1 MET 168 HE3 -0.04 0.02 -0.04 -0.04 2.10 2.00 1ga0A1 PRO 169 HA -0.01 0.15 0.48 -0.51 4.44 4.55 1ga0A1 PRO 169 HB2 0.00 -0.19 0.03 -0.04 2.28 2.08 1ga0A1 PRO 169 HB3 0.00 0.04 0.11 -0.04 2.02 2.12 1ga0A1 PRO 169 HG2 -0.01 0.04 0.08 -0.04 2.03 2.10 1ga0A1 PRO 169 HG3 -0.01 0.14 0.04 -0.04 2.03 2.15 1ga0A1 PRO 169 HD2 -0.02 -0.01 0.21 -0.04 3.68 3.81 1ga0A1 PRO 169 HD3 -0.02 0.32 0.26 -0.04 3.65 4.16 1ga0A1 TYR 170 H 0.10 0.19 0.15 -0.55 8.29 8.17 1ga0A1 TYR 170 HA -0.07 0.17 0.28 -0.75 4.56 4.19 1ga0A1 TYR 170 HB2 -0.08 0.16 0.10 -0.04 3.06 3.21 1ga0A1 TYR 170 HB3 -0.05 -0.17 0.08 -0.04 2.98 2.80 1ga0A1 TYR 170 HD2 -0.07 0.04 -0.21 -0.04 7.15 6.87 1ga0A1 TYR 170 HE2 -0.05 0.05 -0.14 -0.04 6.85 6.66 1ga0A1 GLU 171 H 0.11 0.06 -0.17 -0.55 8.60 8.05 1ga0A1 GLU 171 HA -0.08 0.09 0.34 -0.75 4.29 3.89 1ga0A1 GLU 171 HB2 0.08 -0.02 0.05 -0.04 2.09 2.16 1ga0A1 GLU 171 HB3 0.03 -0.01 0.04 -0.04 1.99 2.01 1ga0A1 GLU 171 HG2 -0.00 0.06 -0.30 -0.04 2.34 2.06 1ga0A1 GLU 171 HG3 0.01 -0.02 0.00 -0.04 2.34 2.30 1ga0A1 GLN 172 H -0.03 0.11 -0.22 -0.55 8.47 7.78 1ga0A1 GLN 172 HA -0.05 0.05 0.45 -0.75 4.36 4.06 1ga0A1 GLN 172 HB2 -0.02 -0.05 0.09 -0.04 2.15 2.12 1ga0A1 GLN 172 HB3 -0.03 0.12 0.10 -0.04 2.02 2.16 1ga0A1 GLN 172 HG2 -0.04 0.05 -0.19 -0.04 2.40 2.18 1ga0A1 GLN 172 HG3 -0.03 -0.03 0.04 -0.04 2.39 2.32 1ga0A1 GLN 172 HE21 -0.01 0.02 0.01 -0.04 6.97 6.95 1ga0A1 GLN 172 HE22 -0.01 -0.03 0.00 -0.04 7.69 7.61 1ga0A1 ALA 173 H -0.10 0.61 -0.20 -0.55 8.40 8.16 1ga0A1 ALA 173 HA -0.08 0.04 0.36 -0.75 4.34 3.91 1ga0A1 ALA 173 HB3 -0.12 0.03 -0.05 -0.04 1.41 1.23 1ga0A1 MET 174 H -0.30 0.55 -0.22 -0.55 8.47 7.95 1ga0A1 MET 174 HA -0.19 0.05 0.36 -0.75 4.52 3.99 1ga0A1 MET 174 HB2 -0.65 0.04 0.03 -0.04 2.15 1.53 1ga0A1 MET 174 HB3 -0.32 0.08 0.10 -0.04 2.03 1.85 1ga0A1 MET 174 HG2 -0.28 -0.03 -0.13 -0.04 2.63 2.14 1ga0A1 MET 174 HG3 -0.21 -0.05 -0.25 -0.04 2.56 2.01 1ga0A1 MET 174 HE3 -0.21 -0.00 -0.24 -0.04 2.10 1.61 1ga0A1 THR 175 H -0.13 0.48 -0.13 -0.55 8.28 7.95 1ga0A1 THR 175 HA -0.12 -0.03 0.50 -0.75 4.39 3.99 1ga0A1 THR 175 HB -0.06 0.08 0.18 -0.04 4.32 4.48 1ga0A1 THR 175 HG23 -0.06 -0.00 -0.10 -0.04 1.22 1.02 1ga0A1 THR 176 H -0.07 0.56 -0.09 -0.55 8.28 8.14 1ga0A1 THR 176 HA -0.04 0.03 0.42 -0.75 4.39 4.04 1ga0A1 THR 176 HB -0.05 0.06 0.10 -0.04 4.32 4.39 1ga0A1 THR 176 HG23 -0.03 -0.01 -0.10 -0.04 1.22 1.05 1ga0A1 ARG 177 H -0.05 0.50 -0.11 -0.55 8.46 8.25 1ga0A1 ARG 177 HA -0.01 0.16 0.79 -0.75 4.34 4.53 1ga0A1 ARG 177 HB2 -0.04 0.13 0.05 -0.04 1.90 2.00 1ga0A1 ARG 177 HB3 -0.01 -0.05 0.02 -0.04 1.80 1.72 1ga0A1 ARG 177 HG2 -0.02 -0.01 -0.08 -0.04 1.67 1.52 1ga0A1 ARG 177 HG3 -0.04 -0.03 -0.02 -0.04 1.67 1.54 1ga0A1 ARG 177 HD2 -0.04 -0.00 -0.03 -0.04 3.22 3.10 1ga0A1 ARG 177 HD3 -0.02 -0.01 -0.07 -0.04 3.22 3.08 1ga0A1 VAL 178 H -0.03 0.31 -0.14 -0.55 8.24 7.83 1ga0A1 VAL 178 HA 0.07 0.22 1.01 -0.75 4.13 4.68 1ga0A1 VAL 178 HB -0.00 0.06 0.17 -0.04 2.12 2.31 1ga0A1 VAL 178 HG13 0.19 -0.01 -0.16 -0.04 0.97 0.95 1ga0A1 VAL 178 HG23 0.06 0.00 -0.18 -0.04 0.95 0.79 1ga0A1 LEU 179 H -0.06 0.46 0.20 -0.55 8.37 8.43 1ga0A1 LEU 179 HA -0.03 0.01 0.34 -0.75 4.35 3.92 1ga0A1 LEU 179 HB2 -0.14 0.01 0.21 -0.04 1.64 1.68 1ga0A1 LEU 179 HB3 -0.20 0.18 0.08 -0.04 1.64 1.66 1ga0A1 LEU 179 HG -0.16 0.10 -0.10 -0.04 1.64 1.43 1ga0A1 LEU 179 HD13 -0.29 0.00 -0.07 -0.04 0.93 0.53 1ga0A1 LEU 179 HD23 -0.24 -0.02 -0.09 -0.04 0.89 0.50 1ga0A1 LYS 180 H -0.06 0.63 0.06 -0.55 8.42 8.49 1ga0A1 LYS 180 HA -0.07 -0.05 0.31 -0.75 4.32 3.76 1ga0A1 LYS 180 HB2 -0.06 0.16 0.13 -0.04 1.87 2.07 1ga0A1 LYS 180 HB3 -0.03 0.12 0.03 -0.04 1.79 1.87 1ga0A1 LYS 180 HG2 -0.03 -0.01 -0.06 -0.04 1.46 1.31 1ga0A1 LYS 180 HG3 -0.05 -0.06 0.00 -0.04 1.46 1.30 1ga0A1 LYS 180 HD2 -0.03 0.04 -0.02 -0.04 1.69 1.65 1ga0A1 LYS 180 HD3 -0.03 -0.05 -0.03 -0.04 1.68 1.54 1ga0A1 LYS 180 HE2 -0.04 -0.04 -0.05 -0.04 2.99 2.82 1ga0A1 LYS 180 HE3 -0.04 0.10 -0.14 -0.04 2.99 2.87 1ga0A1 PRO 181 HA -0.00 0.03 0.40 -0.51 4.44 4.36 1ga0A1 PRO 181 HB2 0.03 0.11 -0.08 -0.04 2.28 2.29 1ga0A1 PRO 181 HB3 0.01 -0.08 0.04 -0.04 2.02 1.94 1ga0A1 PRO 181 HG2 0.00 0.17 -0.24 -0.04 2.03 1.92 1ga0A1 PRO 181 HG3 -0.01 0.02 -0.01 -0.04 2.03 1.99 1ga0A1 PRO 181 HD2 -0.00 -0.02 -0.87 -0.04 3.68 2.74 1ga0A1 PRO 181 HD3 -0.02 0.21 -0.17 -0.04 3.65 3.62 1ga0A1 LEU 182 H 0.03 0.44 -0.38 -0.55 8.37 7.91 1ga0A1 LEU 182 HA 0.03 0.10 0.56 -0.75 4.35 4.29 1ga0A1 LEU 182 HB2 0.12 0.03 -0.00 -0.04 1.64 1.75 1ga0A1 LEU 182 HB3 0.12 -0.05 0.04 -0.04 1.64 1.71 1ga0A1 LEU 182 HG 0.12 0.10 -0.02 -0.04 1.64 1.79 1ga0A1 LEU 182 HD13 0.34 -0.02 -0.09 -0.04 0.93 1.12 1ga0A1 LEU 182 HD23 0.04 -0.00 -0.09 -0.04 0.89 0.80 1ga0A1 LYS 183 H -0.01 0.42 -0.61 -0.55 8.42 7.67 1ga0A1 LYS 183 HA -0.04 0.03 0.26 -0.75 4.32 3.81 1ga0A1 LYS 183 HB2 0.00 0.17 -0.03 -0.04 1.87 1.97 1ga0A1 LYS 183 HB3 -0.01 -0.13 0.18 -0.04 1.79 1.78 1ga0A1 LYS 183 HG2 -0.02 0.05 0.00 -0.04 1.46 1.45 1ga0A1 LYS 183 HG3 -0.01 0.11 -0.24 -0.04 1.46 1.29 1ga0A1 LYS 183 HD2 -0.00 -0.06 -0.00 -0.04 1.69 1.58 1ga0A1 LYS 183 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 1ga0A1 LYS 183 HE2 -0.00 0.08 -0.06 -0.04 2.99 2.96 1ga0A1 LYS 183 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1ga0A1 LEU 184 H -0.05 0.74 -0.18 -0.55 8.37 8.34 1ga0A1 LEU 184 HA -0.06 0.06 0.65 -0.75 4.35 4.25 1ga0A1 LEU 184 HB2 -0.11 -0.04 0.17 -0.04 1.64 1.62 1ga0A1 LEU 184 HB3 -0.11 -0.12 0.02 -0.04 1.64 1.40 1ga0A1 LEU 184 HG 0.07 0.10 -0.26 -0.04 1.64 1.50 1ga0A1 LEU 184 HD13 0.18 -0.02 -0.12 -0.04 0.93 0.93 1ga0A1 LEU 184 HD23 0.10 0.02 -0.18 -0.04 0.89 0.79 1ga0A1 ASP 185 H -0.14 0.38 -0.26 -0.55 8.40 7.83 1ga0A1 ASP 185 HA -0.43 0.18 0.59 -0.75 4.63 4.22 1ga0A1 ASP 185 HB2 -0.27 0.02 -0.01 -0.04 2.71 2.41 1ga0A1 ASP 185 HB3 -0.31 -0.01 0.11 -0.04 2.70 2.46 1ga0A1 HIS 186 H -0.39 0.08 -0.46 -0.55 8.41 7.09 1ga0A1 HIS 186 HA -0.62 0.20 0.62 -0.75 4.63 4.09 1ga0A1 HIS 186 HB2 -0.16 -0.09 0.03 -0.04 3.26 2.99 1ga0A1 HIS 186 HB3 -0.06 0.02 0.15 -0.04 3.20 3.27 1ga0A1 HIS 186 HD2 0.25 -0.02 0.01 -0.04 6.97 7.17 1ga0A1 HIS 186 HE1 -0.01 0.01 -0.09 -0.04 7.75 7.61 1ga0A1 THR 187 H -1.11 0.34 -0.17 -0.55 8.28 6.79 1ga0A1 THR 187 HA -0.52 0.26 0.95 -0.75 4.39 4.32 1ga0A1 THR 187 HB -0.47 0.11 0.07 -0.04 4.32 4.00 1ga0A1 THR 187 HG23 -0.54 0.00 -0.16 -0.04 1.22 0.48 1ga0A1 TRP 188 H -0.27 0.73 0.24 -0.55 7.97 8.14 1ga0A1 TRP 188 HA -0.18 0.18 0.88 -0.75 4.62 4.75 1ga0A1 TRP 188 HB2 -0.20 -0.02 -0.56 -0.04 3.23 2.41 1ga0A1 TRP 188 HB3 -0.13 0.07 -0.19 -0.04 3.23 2.94 1ga0A1 TRP 188 HD1 -0.21 0.02 -0.29 -0.04 7.22 6.70 1ga0A1 TRP 188 HE1 -0.04 0.06 -0.22 -0.04 10.20 9.96 1ga0A1 TRP 188 HE3 -0.10 -0.02 -0.05 -0.04 7.59 7.38 1ga0A1 TRP 188 HZ2 -0.03 0.02 -0.01 -0.04 7.44 7.38 1ga0A1 TRP 188 HZ3 -0.10 -0.02 -0.03 -0.04 7.13 6.93 1ga0A1 TRP 188 HH2 -0.14 0.03 -0.00 -0.04 7.19 7.03 1ga0A1 ILE 189 H 0.11 0.04 0.09 -0.55 8.25 7.94 1ga0A1 ILE 189 HA -0.12 0.38 0.66 -0.75 4.18 4.35 1ga0A1 ILE 189 HB 0.08 -0.12 0.10 -0.04 1.89 1.90 1ga0A1 ILE 189 HG12 -0.05 -0.03 -0.13 -0.04 1.49 1.24 1ga0A1 ILE 189 HG13 0.04 -0.11 -0.07 -0.04 1.21 1.03 1ga0A1 ILE 189 HG23 0.14 0.00 -0.09 -0.04 0.93 0.94 1ga0A1 ILE 189 HD13 -0.00 0.05 -0.27 -0.04 0.88 0.61 1ga0A1 ASN 190 H 0.10 0.00 0.08 -0.55 8.53 8.17 1ga0A1 ASN 190 HA 0.23 0.21 0.73 -0.75 4.76 5.17 1ga0A1 ASN 190 HB2 0.05 -0.06 0.10 -0.04 2.88 2.93 1ga0A1 ASN 190 HB3 0.03 0.06 -0.07 -0.04 2.79 2.77 1ga0A1 ASN 190 HD21 0.07 -0.01 -0.07 -0.04 7.03 6.98 1ga0A1 ASN 190 HD22 0.07 -0.05 -0.03 -0.04 7.74 7.70 1ga0A1 VAL 191 H -0.08 0.22 -0.05 -0.55 8.24 7.78 1ga0A1 VAL 191 HA -0.80 0.10 0.36 -0.75 4.13 3.04 1ga0A1 VAL 191 HB -0.16 -0.01 -0.01 -0.04 2.12 1.89 1ga0A1 VAL 191 HG13 -0.38 0.03 -0.30 -0.04 0.97 0.27 1ga0A1 VAL 191 HG23 -0.49 0.02 -0.16 -0.04 0.95 0.29 1ga0A1 PRO 192 HA -0.26 0.08 0.45 -0.51 4.44 4.20 1ga0A1 PRO 192 HB2 -0.46 -0.10 0.05 -0.04 2.28 1.72 1ga0A1 PRO 192 HB3 -0.31 0.06 0.09 -0.04 2.02 1.81 1ga0A1 PRO 192 HG2 -1.37 0.08 0.04 -0.04 2.03 0.75 1ga0A1 PRO 192 HG3 -0.61 0.10 0.06 -0.04 2.03 1.54 1ga0A1 PRO 192 HD2 -1.81 0.05 0.12 -0.04 3.68 2.00 1ga0A1 PRO 192 HD3 -1.75 0.24 0.24 -0.04 3.65 2.34 1ga0A1 LYS 193 H -0.13 0.19 0.16 -0.55 8.42 8.08 1ga0A1 LYS 193 HA -0.09 0.10 0.32 -0.75 4.32 3.90 1ga0A1 LYS 193 HB2 -0.07 -0.02 0.11 -0.04 1.87 1.84 1ga0A1 LYS 193 HB3 -0.05 0.04 0.03 -0.04 1.79 1.77 1ga0A1 LYS 193 HG2 -0.05 0.05 0.07 -0.04 1.46 1.48 1ga0A1 LYS 193 HG3 -0.06 0.00 0.08 -0.04 1.46 1.44 1ga0A1 LYS 193 HD2 -0.03 0.01 0.02 -0.04 1.69 1.66 1ga0A1 LYS 193 HD3 -0.03 0.02 0.02 -0.04 1.68 1.65 1ga0A1 LYS 193 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.92 1ga0A1 LYS 193 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1ga0A1 ALA 194 H -0.13 0.04 -0.47 -0.55 8.40 7.29 1ga0A1 ALA 194 HA -0.05 0.12 0.44 -0.75 4.34 4.09 1ga0A1 ALA 194 HB3 -0.06 0.01 0.02 -0.04 1.41 1.34 1ga0A1 GLU 195 H -0.19 0.71 -0.26 -0.55 8.60 8.32 1ga0A1 GLU 195 HA 0.07 0.19 0.83 -0.75 4.29 4.63 1ga0A1 GLU 195 HB2 -0.41 0.07 -0.03 -0.04 2.09 1.68 1ga0A1 GLU 195 HB3 0.08 -0.01 0.04 -0.04 1.99 2.05 1ga0A1 GLU 195 HG2 -0.23 -0.11 -0.14 -0.04 2.34 1.82 1ga0A1 GLU 195 HG3 -0.35 0.02 -0.04 -0.04 2.34 1.93 1ga0A1 GLU 196 H -0.09 0.29 -0.24 -0.55 8.60 8.01 1ga0A1 GLU 196 HA 0.02 0.02 0.29 -0.75 4.29 3.87 1ga0A1 GLU 196 HB2 -0.04 0.16 0.08 -0.04 2.09 2.24 1ga0A1 GLU 196 HB3 -0.02 0.02 0.00 -0.04 1.99 1.95 1ga0A1 GLU 196 HG2 0.01 -0.00 -0.08 -0.04 2.34 2.23 1ga0A1 GLU 196 HG3 -0.09 0.03 -0.23 -0.04 2.34 2.01 1ga0A1 ALA 197 H -0.08 0.14 -0.55 -0.55 8.40 7.36 1ga0A1 ALA 197 HA -0.05 0.09 0.33 -0.75 4.34 3.96 1ga0A1 ALA 197 HB3 -0.18 0.01 -0.01 -0.04 1.41 1.18 1ga0A1 HIS 198 H 0.00 0.52 -0.38 -0.55 8.41 8.01 1ga0A1 HIS 198 HA 0.02 0.12 0.64 -0.75 4.63 4.66 1ga0A1 HIS 198 HB2 0.04 0.12 0.05 -0.04 3.26 3.43 1ga0A1 HIS 198 HB3 0.03 0.09 0.05 -0.04 3.20 3.32 1ga0A1 HIS 198 HD2 0.05 0.00 0.03 -0.04 6.97 7.01 1ga0A1 HIS 198 HE1 -0.00 -0.03 -0.08 -0.04 7.75 7.60 1ga0A1 TYR 199 H 0.12 0.30 -0.27 -0.55 8.29 7.88 1ga0A1 TYR 199 HA -0.08 -0.05 0.51 -0.75 4.56 4.18 1ga0A1 TYR 199 HB2 -0.13 -0.12 0.10 -0.04 3.06 2.87 1ga0A1 TYR 199 HB3 -0.24 0.08 0.15 -0.04 2.98 2.93 1ga0A1 TYR 199 HD2 -0.18 0.05 -0.01 -0.04 7.15 6.97 1ga0A1 TYR 199 HE2 -0.25 -0.06 -0.07 -0.04 6.85 6.42 1ga0A1 ALA 200 H 0.10 0.42 0.34 -0.55 8.40 8.72 1ga0A1 ALA 200 HA 0.01 0.02 0.41 -0.75 4.34 4.03 1ga0A1 ALA 200 HB3 -0.10 0.01 0.14 -0.04 1.41 1.42 1ga0A1 TRP 201 H 0.18 0.57 0.38 -0.55 7.97 8.55 1ga0A1 TRP 201 HA -0.16 0.09 0.85 -0.75 4.62 4.65 1ga0A1 TRP 201 HB2 -0.14 -0.04 0.28 -0.04 3.23 3.29 1ga0A1 TRP 201 HB3 -0.55 0.05 0.12 -0.04 3.23 2.81 1ga0A1 TRP 201 HD1 -0.03 -0.05 0.02 -0.04 7.22 7.13 1ga0A1 TRP 201 HE1 -0.06 -0.01 -0.04 -0.04 10.20 10.05 1ga0A1 TRP 201 HE3 -0.22 0.06 -0.18 -0.04 7.59 7.20 1ga0A1 TRP 201 HZ2 -0.08 -0.02 -0.04 -0.04 7.44 7.26 1ga0A1 TRP 201 HZ3 -0.10 -0.06 -0.19 -0.04 7.13 6.73 1ga0A1 TRP 201 HH2 -0.08 -0.02 -0.05 -0.04 7.19 6.99 1ga0A1 GLY 202 H 0.05 0.56 0.39 -0.55 8.43 8.88 1ga0A1 GLY 202 HA2 -0.79 0.25 0.87 -0.51 4.01 3.83 1ga0A1 GLY 202 HA3 -0.36 -0.19 0.33 -0.51 4.01 3.28 1ga0A1 TYR 203 H -0.05 0.59 0.36 -0.55 8.29 8.64 1ga0A1 TYR 203 HA 0.03 0.36 1.00 -0.75 4.56 5.20 1ga0A1 TYR 203 HB2 -0.01 0.15 0.26 -0.04 3.06 3.42 1ga0A1 TYR 203 HB3 0.00 -0.14 -0.04 -0.04 2.98 2.76 1ga0A1 TYR 203 HD2 -0.02 0.12 -0.20 -0.04 7.15 7.01 1ga0A1 TYR 203 HE2 -0.01 0.04 -0.05 -0.04 6.85 6.79 1ga0A1 ARG 204 H 0.10 0.65 0.20 -0.55 8.46 8.86 1ga0A1 ARG 204 HA 0.09 0.16 0.94 -0.75 4.34 4.78 1ga0A1 ARG 204 HB2 0.07 -0.01 -0.15 -0.04 1.90 1.77 1ga0A1 ARG 204 HB3 0.06 -0.04 0.08 -0.04 1.80 1.86 1ga0A1 ARG 204 HG2 0.06 -0.05 0.10 -0.04 1.67 1.74 1ga0A1 ARG 204 HG3 0.07 0.29 0.17 -0.04 1.67 2.16 1ga0A1 ARG 204 HD2 0.05 -0.04 -0.04 -0.04 3.22 3.15 1ga0A1 ARG 204 HD3 0.05 -0.01 0.02 -0.04 3.22 3.23 1ga0A1 ASP 205 H 0.07 0.24 0.14 -0.55 8.40 8.29 1ga0A1 ASP 205 HA 0.04 0.07 0.35 -0.75 4.63 4.34 1ga0A1 ASP 205 HB2 0.04 -0.01 -0.03 -0.04 2.71 2.67 1ga0A1 ASP 205 HB3 0.04 0.12 0.06 -0.04 2.70 2.88 1ga0A1 GLY 206 H 0.08 0.09 -0.29 -0.55 8.43 7.76 1ga0A1 GLY 206 HA2 0.04 0.01 0.26 -0.51 4.01 3.82 1ga0A1 GLY 206 HA3 0.03 0.13 0.50 -0.51 4.01 4.16 1ga0A1 LYS 207 H 0.08 0.50 -0.41 -0.55 8.42 8.04 1ga0A1 LYS 207 HA 0.04 0.11 0.86 -0.75 4.32 4.57 1ga0A1 LYS 207 HB2 0.02 0.02 0.03 -0.04 1.87 1.89 1ga0A1 LYS 207 HB3 0.03 0.07 0.09 -0.04 1.79 1.94 1ga0A1 LYS 207 HG2 -0.02 0.16 -0.25 -0.04 1.46 1.31 1ga0A1 LYS 207 HG3 -0.03 -0.05 0.07 -0.04 1.46 1.41 1ga0A1 LYS 207 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 1ga0A1 LYS 207 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.60 1ga0A1 LYS 207 HE2 0.01 -0.05 0.00 -0.04 2.99 2.91 1ga0A1 LYS 207 HE3 0.01 0.03 -0.00 -0.04 2.99 2.98 1ga0A1 ALA 208 H -0.08 0.11 0.20 -0.55 8.40 8.09 1ga0A1 ALA 208 HA -0.59 0.35 0.76 -0.75 4.34 4.12 1ga0A1 ALA 208 HB3 -0.50 -0.03 0.15 -0.04 1.41 0.99 1ga0A1 VAL 209 H -0.05 0.87 0.33 -0.55 8.24 8.85 1ga0A1 VAL 209 HA 0.25 0.17 0.80 -0.75 4.13 4.60 1ga0A1 VAL 209 HB 0.11 -0.01 0.02 -0.04 2.12 2.19 1ga0A1 VAL 209 HG13 0.04 0.04 -0.43 -0.04 0.97 0.58 1ga0A1 VAL 209 HG23 0.08 -0.02 -0.39 -0.04 0.95 0.58 1ga0A1 ARG 210 H 0.17 0.33 0.20 -0.55 8.46 8.61 1ga0A1 ARG 210 HA 0.13 0.05 0.69 -0.75 4.34 4.45 1ga0A1 ARG 210 HB2 -0.35 -0.04 -0.10 -0.04 1.90 1.36 1ga0A1 ARG 210 HB3 -0.20 0.14 -0.00 -0.04 1.80 1.70 1ga0A1 ARG 210 HG2 -0.85 -0.01 0.06 -0.04 1.67 0.83 1ga0A1 ARG 210 HG3 -0.22 -0.04 0.21 -0.04 1.67 1.58 1ga0A1 ARG 210 HD2 -1.37 0.50 0.10 -0.04 3.22 2.40 1ga0A1 ARG 210 HD3 -1.65 -0.12 -0.02 -0.04 3.22 1.39 1ga0A1 ALA 211 H 0.06 0.11 0.13 -0.55 8.40 8.16 1ga0A1 ALA 211 HA 0.11 -0.03 0.48 -0.75 4.34 4.15 1ga0A1 ALA 211 HB3 0.07 0.03 0.12 -0.04 1.41 1.59 1ga0A1 VAL 212 H 0.12 0.12 0.23 -0.55 8.24 8.17 1ga0A1 VAL 212 HA 0.07 0.17 0.92 -0.75 4.13 4.53 1ga0A1 VAL 212 HB 0.01 0.04 0.12 -0.04 2.12 2.24 1ga0A1 VAL 212 HG13 0.05 0.01 -0.05 -0.04 0.97 0.94 1ga0A1 VAL 212 HG23 0.04 -0.01 -0.02 -0.04 0.95 0.92 1ga0A1 ARG 213 H -0.15 0.08 0.14 -0.55 8.46 7.98 1ga0A1 ARG 213 HA -0.36 0.10 0.58 -0.75 4.34 3.91 1ga0A1 ARG 213 HB2 -0.23 -0.03 0.10 -0.04 1.90 1.70 1ga0A1 ARG 213 HB3 -0.24 0.11 0.04 -0.04 1.80 1.67 1ga0A1 ARG 213 HG2 -0.43 -0.03 0.01 -0.04 1.67 1.18 1ga0A1 ARG 213 HG3 -1.33 0.04 0.00 -0.04 1.67 0.35 1ga0A1 ARG 213 HD2 -0.57 0.00 -0.02 -0.04 3.22 2.60 1ga0A1 ARG 213 HD3 -0.26 -0.01 0.03 -0.04 3.22 2.94 1ga0A1 VAL 214 H -0.09 0.08 0.10 -0.55 8.24 7.78 1ga0A1 VAL 214 HA -0.04 0.20 0.74 -0.75 4.13 4.28 1ga0A1 VAL 214 HB -0.03 -0.03 0.11 -0.04 2.12 2.13 1ga0A1 VAL 214 HG13 0.00 0.02 -0.14 -0.04 0.97 0.81 1ga0A1 VAL 214 HG23 -0.03 0.04 -0.08 -0.04 0.95 0.85 1ga0A1 SER 215 H -0.03 0.14 0.09 -0.55 8.46 8.12 1ga0A1 SER 215 HA -0.04 0.11 0.48 -0.75 4.49 4.29 1ga0A1 SER 215 HB2 -0.03 0.00 0.12 -0.04 3.95 4.00 1ga0A1 SER 215 HB3 -0.02 0.24 0.07 -0.04 3.93 4.18 1ga0A1 PRO 216 HA -0.03 -0.06 0.43 -0.51 4.44 4.27 1ga0A1 PRO 216 HB2 -0.02 -0.00 0.13 -0.04 2.28 2.35 1ga0A1 PRO 216 HB3 -0.02 0.00 0.10 -0.04 2.02 2.05 1ga0A1 PRO 216 HG2 -0.03 0.03 0.11 -0.04 2.03 2.11 1ga0A1 PRO 216 HG3 -0.04 0.05 0.11 -0.04 2.03 2.12 1ga0A1 PRO 216 HD2 -0.02 0.13 0.23 -0.04 3.68 3.98 1ga0A1 PRO 216 HD3 -0.04 0.18 0.26 -0.04 3.65 4.01 1ga0A1 GLY 217 H -0.03 0.20 0.28 -0.55 8.43 8.34 1ga0A1 GLY 217 HA2 -0.02 0.07 0.38 -0.51 4.01 3.93 1ga0A1 GLY 217 HA3 -0.02 0.11 0.29 -0.51 4.01 3.88 1ga0A1 MET 218 H -0.06 0.22 0.11 -0.55 8.47 8.19 1ga0A1 MET 218 HA -0.07 0.10 0.50 -0.75 4.52 4.30 1ga0A1 MET 218 HB2 -0.17 0.09 0.17 -0.04 2.15 2.19 1ga0A1 MET 218 HB3 -0.14 0.04 0.12 -0.04 2.03 2.00 1ga0A1 MET 218 HG2 -0.13 -0.10 0.08 -0.04 2.63 2.43 1ga0A1 MET 218 HG3 -0.16 0.03 -0.14 -0.04 2.56 2.25 1ga0A1 MET 218 HE3 -0.44 -0.01 0.01 -0.04 2.10 1.62 1ga0A1 LEU 219 H -0.06 0.01 -0.59 -0.55 8.37 7.19 1ga0A1 LEU 219 HA -0.14 0.24 0.85 -0.75 4.35 4.55 1ga0A1 LEU 219 HB2 -0.04 0.05 -0.11 -0.04 1.64 1.50 1ga0A1 LEU 219 HB3 -0.06 0.02 0.04 -0.04 1.64 1.60 1ga0A1 LEU 219 HG -0.03 -0.10 -0.23 -0.04 1.64 1.24 1ga0A1 LEU 219 HD13 0.09 0.03 -0.11 -0.04 0.93 0.90 1ga0A1 LEU 219 HD23 -0.07 0.01 -0.29 -0.04 0.89 0.49 1ga0A1 ASP 220 H -0.05 0.32 -0.15 -0.55 8.40 7.98 1ga0A1 ASP 220 HA -0.03 0.13 0.33 -0.75 4.63 4.30 1ga0A1 ASP 220 HB2 -0.04 0.07 -0.08 -0.04 2.71 2.61 1ga0A1 ASP 220 HB3 -0.04 0.17 0.04 -0.04 2.70 2.83 1ga0A1 ALA 221 H -0.02 0.11 -0.18 -0.55 8.40 7.76 1ga0A1 ALA 221 HA 0.10 0.16 0.42 -0.75 4.34 4.27 1ga0A1 ALA 221 HB3 0.13 0.01 0.00 -0.04 1.41 1.51 1ga0A1 GLN 222 H -0.22 0.08 -0.23 -0.55 8.47 7.55 1ga0A1 GLN 222 HA -0.13 0.07 0.32 -0.75 4.36 3.86 1ga0A1 GLN 222 HB2 -0.25 0.09 0.01 -0.04 2.15 1.97 1ga0A1 GLN 222 HB3 -0.30 0.04 -0.01 -0.04 2.02 1.71 1ga0A1 GLN 222 HG2 -2.07 0.03 -0.05 -0.04 2.40 0.27 1ga0A1 GLN 222 HG3 -0.84 -0.19 0.00 -0.04 2.39 1.32 1ga0A1 GLN 222 HE21 -0.22 0.22 0.20 -0.04 6.97 7.13 1ga0A1 GLN 222 HE22 -0.33 -0.02 0.01 -0.04 7.69 7.31 1ga0A1 ALA 223 H -0.06 0.38 -0.25 -0.55 8.40 7.93 1ga0A1 ALA 223 HA -0.01 0.03 0.41 -0.75 4.34 4.02 1ga0A1 ALA 223 HB3 -0.01 0.01 0.05 -0.04 1.41 1.41 1ga0A1 TYR 224 H 0.12 0.29 -0.33 -0.55 8.29 7.83 1ga0A1 TYR 224 HA -0.02 0.06 0.39 -0.75 4.56 4.23 1ga0A1 TYR 224 HB2 -0.02 -0.03 0.15 -0.04 3.06 3.12 1ga0A1 TYR 224 HB3 -0.02 0.08 0.08 -0.04 2.98 3.08 1ga0A1 TYR 224 HD2 -0.01 -0.01 -0.12 -0.04 7.15 6.96 1ga0A1 TYR 224 HE2 -0.01 -0.09 -0.20 -0.04 6.85 6.51 1ga0A1 GLY 225 H 0.00 0.12 -0.57 -0.55 8.43 7.44 1ga0A1 GLY 225 HA2 -0.07 -0.00 0.33 -0.51 4.01 3.76 1ga0A1 GLY 225 HA3 -0.11 0.01 0.30 -0.51 4.01 3.70 1ga0A1 VAL 226 H -0.16 0.04 0.16 -0.55 8.24 7.73 1ga0A1 VAL 226 HA -0.26 0.31 0.71 -0.75 4.13 4.14 1ga0A1 VAL 226 HB -0.33 -0.10 0.05 -0.04 2.12 1.70 1ga0A1 VAL 226 HG13 -0.67 0.00 -0.25 -0.04 0.97 0.02 1ga0A1 VAL 226 HG23 -0.45 -0.01 -0.07 -0.04 0.95 0.38 1ga0A1 LYS 227 H -0.23 0.81 0.39 -0.55 8.42 8.84 1ga0A1 LYS 227 HA -0.21 0.28 0.94 -0.75 4.32 4.57 1ga0A1 LYS 227 HB2 -0.17 -0.06 -0.03 -0.04 1.87 1.56 1ga0A1 LYS 227 HB3 -0.34 -0.02 -0.11 -0.04 1.79 1.28 1ga0A1 LYS 227 HG2 -0.69 -0.04 -0.15 -0.04 1.46 0.54 1ga0A1 LYS 227 HG3 -0.38 -0.05 -0.16 -0.04 1.46 0.83 1ga0A1 LYS 227 HD2 -0.36 -0.08 -0.47 -0.04 1.69 0.74 1ga0A1 LYS 227 HD3 -0.35 -0.01 -0.21 -0.04 1.68 1.07 1ga0A1 LYS 227 HE2 -0.49 -0.14 -0.07 -0.04 2.99 2.26 1ga0A1 LYS 227 HE3 -0.43 -0.14 -0.09 -0.04 2.99 2.30 1ga0A1 THR 228 H -0.05 0.53 0.32 -0.55 8.28 8.53 1ga0A1 THR 228 HA -0.12 0.28 0.74 -0.75 4.39 4.54 1ga0A1 THR 228 HB -0.22 0.02 -0.32 -0.04 4.32 3.76 1ga0A1 THR 228 HG23 0.00 0.01 -0.28 -0.04 1.22 0.92 1ga0A1 ASN 229 H -0.01 0.12 0.16 -0.55 8.53 8.25 1ga0A1 ASN 229 HA 0.20 0.46 0.93 -0.75 4.76 5.59 1ga0A1 ASN 229 HB2 0.02 0.08 -0.02 -0.04 2.88 2.92 1ga0A1 ASN 229 HB3 0.02 0.17 -0.27 -0.04 2.79 2.67 1ga0A1 ASN 229 HD21 -0.13 -0.06 0.02 -0.04 7.03 6.82 1ga0A1 ASN 229 HD22 -0.11 0.16 0.03 -0.04 7.74 7.78 1ga0A1 VAL 230 H 0.10 0.32 0.10 -0.55 8.24 8.22 1ga0A1 VAL 230 HA 0.11 0.08 0.29 -0.75 4.13 3.86 1ga0A1 VAL 230 HB 0.10 0.05 0.01 -0.04 2.12 2.24 1ga0A1 VAL 230 HG13 -0.07 0.03 -0.11 -0.04 0.97 0.78 1ga0A1 VAL 230 HG23 0.21 0.01 -0.28 -0.04 0.95 0.85 1ga0A1 GLN 231 H -0.07 0.24 -0.16 -0.55 8.47 7.93 1ga0A1 GLN 231 HA 0.12 0.12 0.46 -0.75 4.36 4.31 1ga0A1 GLN 231 HB2 -0.10 -0.04 0.07 -0.04 2.15 2.04 1ga0A1 GLN 231 HB3 -0.06 0.07 -0.02 -0.04 2.02 1.97 1ga0A1 GLN 231 HG2 -0.88 0.01 -0.01 -0.04 2.40 1.47 1ga0A1 GLN 231 HG3 -0.38 0.09 0.09 -0.04 2.39 2.15 1ga0A1 GLN 231 HE21 -0.20 -0.02 -0.13 -0.04 6.97 6.59 1ga0A1 GLN 231 HE22 -0.22 0.30 -0.24 -0.04 7.69 7.49 1ga0A1 ASP 232 H 0.01 0.10 -0.13 -0.55 8.40 7.83 1ga0A1 ASP 232 HA 0.06 0.16 0.39 -0.75 4.63 4.48 1ga0A1 ASP 232 HB2 -0.01 -0.02 0.05 -0.04 2.71 2.69 1ga0A1 ASP 232 HB3 -0.01 0.05 -0.12 -0.04 2.70 2.57 1ga0A1 MET 233 H 0.10 0.46 -0.30 -0.55 8.47 8.19 1ga0A1 MET 233 HA 0.27 0.03 0.27 -0.75 4.52 4.34 1ga0A1 MET 233 HB2 0.12 0.16 -0.06 -0.04 2.15 2.33 1ga0A1 MET 233 HB3 0.16 0.06 -0.08 -0.04 2.03 2.13 1ga0A1 MET 233 HG2 0.15 -0.00 -0.16 -0.04 2.63 2.58 1ga0A1 MET 233 HG3 0.23 0.00 -0.13 -0.04 2.56 2.62 1ga0A1 MET 233 HE3 0.37 0.01 -0.13 -0.04 2.10 2.30 1ga0A1 ALA 234 H 0.18 0.41 -0.40 -0.55 8.40 8.04 1ga0A1 ALA 234 HA 0.10 0.01 0.32 -0.75 4.34 4.01 1ga0A1 ALA 234 HB3 0.16 0.03 0.04 -0.04 1.41 1.60 1ga0A1 ASN 235 H 0.13 0.48 -0.23 -0.55 8.53 8.36 1ga0A1 ASN 235 HA 0.02 0.03 0.42 -0.75 4.76 4.47 1ga0A1 ASN 235 HB2 0.10 0.04 0.11 -0.04 2.88 3.09 1ga0A1 ASN 235 HB3 0.07 0.06 -0.01 -0.04 2.79 2.87 1ga0A1 ASN 235 HD21 0.07 -0.07 -0.04 -0.04 7.03 6.95 1ga0A1 ASN 235 HD22 0.08 0.02 -0.12 -0.04 7.74 7.68 1ga0A1 TRP 236 H 0.30 0.44 -0.34 -0.55 7.97 7.82 1ga0A1 TRP 236 HA -0.03 0.04 0.36 -0.75 4.62 4.24 1ga0A1 TRP 236 HB2 0.09 -0.02 -0.02 -0.04 3.23 3.24 1ga0A1 TRP 236 HB3 0.06 0.14 0.09 -0.04 3.23 3.48 1ga0A1 TRP 236 HD1 0.07 0.00 -0.17 -0.04 7.22 7.08 1ga0A1 TRP 236 HE1 -0.42 -0.02 -0.18 -0.04 10.20 9.53 1ga0A1 TRP 236 HE3 -0.07 0.04 -0.07 -0.04 7.59 7.45 1ga0A1 TRP 236 HZ2 -0.48 0.07 -0.47 -0.04 7.44 6.52 1ga0A1 TRP 236 HZ3 -0.06 0.03 -0.11 -0.04 7.13 6.95 1ga0A1 TRP 236 HH2 -0.14 0.00 -0.07 -0.04 7.19 6.95 1ga0A1 VAL 237 H 0.11 0.53 -0.22 -0.55 8.24 8.11 1ga0A1 VAL 237 HA -0.43 0.02 0.29 -0.75 4.13 3.25 1ga0A1 VAL 237 HB -0.06 0.14 0.04 -0.04 2.12 2.20 1ga0A1 VAL 237 HG13 -0.30 -0.02 -0.23 -0.04 0.97 0.38 1ga0A1 VAL 237 HG23 0.13 0.04 -0.07 -0.04 0.95 1.01 1ga0A1 MET 238 H -0.13 0.50 -0.28 -0.55 8.47 8.01 1ga0A1 MET 238 HA -0.28 0.00 0.31 -0.75 4.52 3.81 1ga0A1 MET 238 HB2 -0.09 0.08 0.07 -0.04 2.15 2.17 1ga0A1 MET 238 HB3 -0.12 0.00 -0.09 -0.04 2.03 1.77 1ga0A1 MET 238 HG2 -0.14 -0.07 -0.15 -0.04 2.63 2.23 1ga0A1 MET 238 HG3 -0.08 0.17 -0.11 -0.04 2.56 2.49 1ga0A1 MET 238 HE3 -0.05 -0.01 -0.11 -0.04 2.10 1.90 1ga0A1 ALA 239 H -0.19 0.51 -0.29 -0.55 8.40 7.88 1ga0A1 ALA 239 HA -0.17 0.06 0.29 -0.75 4.34 3.76 1ga0A1 ALA 239 HB3 -0.14 0.01 0.01 -0.04 1.41 1.25 1ga0A1 ASN 240 H -0.61 0.44 -0.26 -0.55 8.53 7.55 1ga0A1 ASN 240 HA -0.43 0.05 0.43 -0.75 4.76 4.05 1ga0A1 ASN 240 HB2 -0.90 0.05 0.03 -0.04 2.88 2.02 1ga0A1 ASN 240 HB3 -0.72 -0.02 -0.08 -0.04 2.79 1.92 1ga0A1 ASN 240 HD21 -3.34 -0.12 -0.11 -0.04 7.03 3.42 1ga0A1 ASN 240 HD22 -1.64 0.53 -0.03 -0.04 7.74 6.55 1ga0A1 MET 241 H -0.72 0.50 -0.28 -0.55 8.47 7.42 1ga0A1 MET 241 HA -0.69 -0.00 0.39 -0.75 4.52 3.46 1ga0A1 MET 241 HB2 -0.45 0.08 0.06 -0.04 2.15 1.80 1ga0A1 MET 241 HB3 -0.34 -0.08 -0.14 -0.04 2.03 1.43 1ga0A1 MET 241 HG2 -0.83 -0.09 -0.13 -0.04 2.63 1.54 1ga0A1 MET 241 HG3 -1.12 0.20 -0.12 -0.04 2.56 1.48 1ga0A1 MET 241 HE3 -0.15 0.01 -0.42 -0.04 2.10 1.50 1ga0A1 ALA 242 H -0.30 0.44 -0.41 -0.55 8.40 7.59 1ga0A1 ALA 242 HA -0.15 0.15 0.76 -0.75 4.34 4.35 1ga0A1 ALA 242 HB3 -0.14 -0.00 0.02 -0.04 1.41 1.25 1ga0A1 PRO 243 HA -0.12 0.11 0.49 -0.51 4.44 4.41 1ga0A1 PRO 243 HB2 -0.07 0.01 0.05 -0.04 2.28 2.23 1ga0A1 PRO 243 HB3 -0.12 0.05 0.11 -0.04 2.02 2.02 1ga0A1 PRO 243 HG2 -0.09 -0.05 -0.02 -0.04 2.03 1.83 1ga0A1 PRO 243 HG3 -0.10 0.06 -0.04 -0.04 2.03 1.90 1ga0A1 PRO 243 HD2 -0.14 0.12 -0.11 -0.04 3.68 3.51 1ga0A1 PRO 243 HD3 -0.20 0.35 -0.29 -0.04 3.65 3.47 1ga0A1 GLU 244 H -0.09 0.10 -0.47 -0.55 8.60 7.60 1ga0A1 GLU 244 HA -0.05 0.08 0.34 -0.75 4.29 3.90 1ga0A1 GLU 244 HB2 -0.05 -0.01 0.02 -0.04 2.09 2.01 1ga0A1 GLU 244 HB3 -0.05 -0.00 0.04 -0.04 1.99 1.93 1ga0A1 GLU 244 HG2 -0.07 0.04 -0.13 -0.04 2.34 2.14 1ga0A1 GLU 244 HG3 -0.06 -0.02 -0.08 -0.04 2.34 2.15 1ga0A1 ASN 245 H -0.08 0.48 -0.38 -0.55 8.53 8.01 1ga0A1 ASN 245 HA -0.05 0.11 0.66 -0.75 4.76 4.73 1ga0A1 ASN 245 HB2 -0.07 0.14 0.01 -0.04 2.88 2.92 1ga0A1 ASN 245 HB3 -0.05 -0.07 0.09 -0.04 2.79 2.72 1ga0A1 ASN 245 HD21 -0.07 -0.05 -0.03 -0.04 7.03 6.84 1ga0A1 ASN 245 HD22 -0.09 0.07 -0.01 -0.04 7.74 7.68 1ga0A1 VAL 246 H -0.06 0.53 -0.30 -0.55 8.24 7.86 1ga0A1 VAL 246 HA -0.03 0.02 0.62 -0.75 4.13 3.98 1ga0A1 VAL 246 HB -0.04 0.20 0.16 -0.04 2.12 2.40 1ga0A1 VAL 246 HG13 -0.01 -0.03 -0.18 -0.04 0.97 0.70 1ga0A1 VAL 246 HG23 -0.06 0.00 -0.02 -0.04 0.95 0.83 1ga0A1 ALA 247 H -0.02 0.11 0.12 -0.55 8.40 8.07 1ga0A1 ALA 247 HA -0.02 0.20 0.45 -0.75 4.34 4.22 1ga0A1 ALA 247 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.40 1ga0A1 ASP 248 H -0.01 0.08 -0.02 -0.55 8.40 7.91 1ga0A1 ASP 248 HA -0.00 0.03 0.46 -0.75 4.63 4.36 1ga0A1 ASP 248 HB2 0.00 0.00 0.13 -0.04 2.71 2.80 1ga0A1 ASP 248 HB3 0.01 -0.01 0.11 -0.04 2.70 2.77 1ga0A1 ALA 249 H -0.00 0.13 0.25 -0.55 8.40 8.23 1ga0A1 ALA 249 HA -0.01 0.18 0.35 -0.75 4.34 4.12 1ga0A1 ALA 249 HB3 -0.00 0.02 0.12 -0.04 1.41 1.51 1ga0A1 SER 250 H 0.01 0.08 -0.07 -0.55 8.46 7.93 1ga0A1 SER 250 HA 0.01 0.16 0.53 -0.75 4.49 4.44 1ga0A1 SER 250 HB2 0.02 0.13 -0.03 -0.04 3.95 4.02 1ga0A1 SER 250 HB3 0.01 0.06 -0.01 -0.04 3.93 3.94 1ga0A1 LEU 251 H 0.01 0.07 -0.24 -0.55 8.37 7.67 1ga0A1 LEU 251 HA 0.04 0.06 0.41 -0.75 4.35 4.11 1ga0A1 LEU 251 HB2 0.03 0.04 0.09 -0.04 1.64 1.76 1ga0A1 LEU 251 HB3 0.02 0.05 0.04 -0.04 1.64 1.70 1ga0A1 LEU 251 HG 0.04 0.01 -0.19 -0.04 1.64 1.45 1ga0A1 LEU 251 HD13 0.10 0.02 0.01 -0.04 0.93 1.01 1ga0A1 LEU 251 HD23 0.06 0.03 -0.01 -0.04 0.89 0.93 1ga0A1 LYS 252 H 0.00 0.52 -0.24 -0.55 8.42 8.15 1ga0A1 LYS 252 HA -0.03 0.04 0.36 -0.75 4.32 3.94 1ga0A1 LYS 252 HB2 -0.02 0.16 -0.02 -0.04 1.87 1.94 1ga0A1 LYS 252 HB3 -0.01 0.07 0.06 -0.04 1.79 1.87 1ga0A1 LYS 252 HG2 -0.03 -0.11 -0.28 -0.04 1.46 1.00 1ga0A1 LYS 252 HG3 -0.04 0.21 -0.08 -0.04 1.46 1.51 1ga0A1 LYS 252 HD2 -0.02 -0.05 -0.06 -0.04 1.69 1.52 1ga0A1 LYS 252 HD3 -0.03 -0.09 -0.09 -0.04 1.68 1.43 1ga0A1 LYS 252 HE2 -0.02 0.15 -0.09 -0.04 2.99 2.98 1ga0A1 LYS 252 HE3 -0.02 -0.14 -0.03 -0.04 2.99 2.76 1ga0A1 GLN 253 H 0.01 0.35 -0.31 -0.55 8.47 7.97 1ga0A1 GLN 253 HA 0.00 0.05 0.47 -0.75 4.36 4.13 1ga0A1 GLN 253 HB2 0.02 0.08 0.19 -0.04 2.15 2.40 1ga0A1 GLN 253 HB3 0.02 -0.04 0.01 -0.04 2.02 1.97 1ga0A1 GLN 253 HG2 0.00 -0.04 0.03 -0.04 2.40 2.35 1ga0A1 GLN 253 HG3 0.00 0.10 0.06 -0.04 2.39 2.51 1ga0A1 GLN 253 HE21 0.00 -0.02 0.00 -0.04 6.97 6.91 1ga0A1 GLN 253 HE22 0.00 -0.00 0.00 -0.04 7.69 7.64 1ga0A1 GLY 254 H 0.03 0.51 -0.25 -0.55 8.43 8.18 1ga0A1 GLY 254 HA2 0.07 -0.03 0.20 -0.51 4.01 3.74 1ga0A1 GLY 254 HA3 0.07 0.07 0.11 -0.51 4.01 3.74 1ga0A1 ILE 255 H 0.02 0.61 -0.20 -0.55 8.25 8.14 1ga0A1 ILE 255 HA 0.05 -0.04 0.44 -0.75 4.18 3.88 1ga0A1 ILE 255 HB -0.05 0.16 0.14 -0.04 1.89 2.10 1ga0A1 ILE 255 HG12 -0.11 -0.10 -0.05 -0.04 1.49 1.20 1ga0A1 ILE 255 HG13 0.00 0.12 0.01 -0.04 1.21 1.30 1ga0A1 ILE 255 HG23 -0.16 0.02 -0.09 -0.04 0.93 0.66 1ga0A1 ILE 255 HD13 -0.11 0.01 -0.17 -0.04 0.88 0.56 1ga0A1 ALA 256 H 0.00 0.38 -0.26 -0.55 8.40 7.98 1ga0A1 ALA 256 HA -0.02 0.04 0.37 -0.75 4.34 3.98 1ga0A1 ALA 256 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 1ga0A1 LEU 257 H 0.06 0.59 -0.10 -0.55 8.37 8.38 1ga0A1 LEU 257 HA 0.10 0.01 0.38 -0.75 4.35 4.09 1ga0A1 LEU 257 HB2 0.12 0.07 0.18 -0.04 1.64 1.97 1ga0A1 LEU 257 HB3 0.18 -0.09 0.03 -0.04 1.64 1.72 1ga0A1 LEU 257 HG 0.06 0.19 0.05 -0.04 1.64 1.90 1ga0A1 LEU 257 HD13 0.08 -0.02 -0.02 -0.04 0.93 0.92 1ga0A1 LEU 257 HD23 0.09 -0.02 -0.02 -0.04 0.89 0.90 1ga0A1 ALA 258 H 0.15 0.47 -0.32 -0.55 8.40 8.15 1ga0A1 ALA 258 HA 0.25 -0.08 0.52 -0.75 4.34 4.27 1ga0A1 ALA 258 HB3 0.31 0.05 0.05 -0.04 1.41 1.78 1ga0A1 GLN 259 H 0.11 0.40 -0.31 -0.55 8.47 8.13 1ga0A1 GLN 259 HA 0.14 0.08 0.75 -0.75 4.36 4.57 1ga0A1 GLN 259 HB2 -0.03 0.12 0.08 -0.04 2.15 2.28 1ga0A1 GLN 259 HB3 -0.06 -0.11 0.11 -0.04 2.02 1.93 1ga0A1 GLN 259 HG2 -0.25 -0.07 -0.03 -0.04 2.40 2.02 1ga0A1 GLN 259 HG3 -0.23 -0.04 -0.12 -0.04 2.39 1.96 1ga0A1 GLN 259 HE21 -0.22 0.64 0.04 -0.04 6.97 7.39 1ga0A1 GLN 259 HE22 -0.30 -0.11 -0.03 -0.04 7.69 7.21 1ga0A1 SER 260 H 0.11 0.24 -0.42 -0.55 8.46 7.84 1ga0A1 SER 260 HA -0.12 0.12 0.50 -0.75 4.49 4.23 1ga0A1 SER 260 HB2 -0.29 0.03 0.00 -0.04 3.95 3.65 1ga0A1 SER 260 HB3 -0.39 0.02 -0.22 -0.04 3.93 3.30 1ga0A1 ARG 261 H -0.23 0.63 0.15 -0.55 8.46 8.46 1ga0A1 ARG 261 HA 0.03 0.17 0.65 -0.75 4.34 4.44 1ga0A1 ARG 261 HB2 -0.16 -0.04 0.15 -0.04 1.90 1.81 1ga0A1 ARG 261 HB3 0.06 -0.04 -0.09 -0.04 1.80 1.68 1ga0A1 ARG 261 HG2 -0.55 -0.06 -0.11 -0.04 1.67 0.91 1ga0A1 ARG 261 HG3 -0.02 0.06 -0.24 -0.04 1.67 1.43 1ga0A1 ARG 261 HD2 -0.15 0.15 -0.13 -0.04 3.22 3.05 1ga0A1 ARG 261 HD3 -0.27 -0.03 -0.07 -0.04 3.22 2.81 1ga0A1 TYR 262 H 0.19 0.63 0.28 -0.55 8.29 8.84 1ga0A1 TYR 262 HA -0.26 0.17 0.85 -0.75 4.56 4.57 1ga0A1 TYR 262 HB2 0.01 0.14 0.08 -0.04 3.06 3.25 1ga0A1 TYR 262 HB3 -0.51 -0.12 0.01 -0.04 2.98 2.32 1ga0A1 TYR 262 HD2 -0.06 0.11 0.02 -0.04 7.15 7.18 1ga0A1 TYR 262 HE2 -0.00 0.02 -0.03 -0.04 6.85 6.80 1ga0A1 TRP 263 H 0.31 0.22 0.26 -0.55 7.97 8.21 1ga0A1 TRP 263 HA 0.10 0.23 0.77 -0.75 4.62 4.97 1ga0A1 TRP 263 HB2 0.10 -0.05 -0.04 -0.04 3.23 3.19 1ga0A1 TRP 263 HB3 0.06 0.00 -0.09 -0.04 3.23 3.17 1ga0A1 TRP 263 HD1 0.10 0.05 -0.13 -0.04 7.22 7.20 1ga0A1 TRP 263 HE1 -0.01 -0.03 -0.18 -0.04 10.20 9.94 1ga0A1 TRP 263 HE3 0.05 -0.00 -0.43 -0.04 7.59 7.16 1ga0A1 TRP 263 HZ2 0.04 -0.11 -0.12 -0.04 7.44 7.21 1ga0A1 TRP 263 HZ3 0.04 0.09 -0.04 -0.04 7.13 7.18 1ga0A1 TRP 263 HH2 0.05 0.00 0.00 -0.04 7.19 7.20 1ga0A1 ARG 264 H 0.25 0.65 0.30 -0.55 8.46 9.11 1ga0A1 ARG 264 HA -0.15 0.27 1.09 -0.75 4.34 4.79 1ga0A1 ARG 264 HB2 0.06 -0.01 -0.02 -0.04 1.90 1.89 1ga0A1 ARG 264 HB3 0.02 -0.07 0.14 -0.04 1.80 1.85 1ga0A1 ARG 264 HG2 -0.23 -0.00 -0.25 -0.04 1.67 1.15 1ga0A1 ARG 264 HG3 -0.92 0.07 -0.09 -0.04 1.67 0.69 1ga0A1 ARG 264 HD2 -0.11 0.05 -0.03 -0.04 3.22 3.08 1ga0A1 ARG 264 HD3 0.04 -0.04 -0.05 -0.04 3.22 3.13 1ga0A1 ILE 265 H -0.11 0.75 0.10 -0.55 8.25 8.44 1ga0A1 ILE 265 HA -0.02 0.24 0.89 -0.75 4.18 4.54 1ga0A1 ILE 265 HB 0.01 -0.05 0.08 -0.04 1.89 1.88 1ga0A1 ILE 265 HG12 -0.01 0.03 -0.15 -0.04 1.49 1.32 1ga0A1 ILE 265 HG13 0.02 0.07 -0.30 -0.04 1.21 0.96 1ga0A1 ILE 265 HG23 -0.03 0.04 -0.10 -0.04 0.93 0.80 1ga0A1 ILE 265 HD13 0.13 -0.01 -0.30 -0.04 0.88 0.66 1ga0A1 GLY 266 H -0.05 0.19 0.03 -0.55 8.43 8.06 1ga0A1 GLY 266 HA2 -0.04 0.02 0.35 -0.51 4.01 3.82 1ga0A1 GLY 266 HA3 -0.04 0.01 0.50 -0.51 4.01 3.96 1ga0A1 SER 267 H -0.05 0.12 0.26 -0.55 8.46 8.25 1ga0A1 SER 267 HA -0.07 0.20 0.84 -0.75 4.49 4.70 1ga0A1 SER 267 HB2 -0.01 -0.02 0.18 -0.04 3.95 4.06 1ga0A1 SER 267 HB3 -0.03 -0.03 0.07 -0.04 3.93 3.90 1ga0A1 MET 268 H -0.09 0.47 -0.05 -0.55 8.47 8.26 1ga0A1 MET 268 HA 0.07 0.30 1.15 -0.75 4.52 5.29 1ga0A1 MET 268 HB2 0.16 0.03 0.13 -0.04 2.15 2.43 1ga0A1 MET 268 HB3 0.09 -0.09 -0.00 -0.04 2.03 1.98 1ga0A1 MET 268 HG2 0.03 -0.02 0.08 -0.04 2.63 2.68 1ga0A1 MET 268 HG3 0.01 -0.06 -0.03 -0.04 2.56 2.44 1ga0A1 MET 268 HE3 0.19 0.01 -0.36 -0.04 2.10 1.90 1ga0A1 TYR 269 H 0.28 0.59 0.42 -0.55 8.29 9.02 1ga0A1 TYR 269 HA 0.15 0.28 1.07 -0.75 4.56 5.31 1ga0A1 TYR 269 HB2 0.10 -0.05 0.03 -0.04 3.06 3.10 1ga0A1 TYR 269 HB3 0.10 0.00 -0.01 -0.04 2.98 3.03 1ga0A1 TYR 269 HD2 0.07 0.05 -0.21 -0.04 7.15 7.03 1ga0A1 TYR 269 HE2 0.04 -0.05 -0.10 -0.04 6.85 6.69 1ga0A1 GLN 270 H 0.34 0.43 0.31 -0.55 8.47 9.02 1ga0A1 GLN 270 HA 0.30 0.12 0.95 -0.75 4.36 4.99 1ga0A1 GLN 270 HB2 0.29 -0.04 0.05 -0.04 2.15 2.41 1ga0A1 GLN 270 HB3 0.48 -0.13 0.19 -0.04 2.02 2.52 1ga0A1 GLN 270 HG2 0.22 0.06 0.06 -0.04 2.40 2.70 1ga0A1 GLN 270 HG3 0.22 0.23 -0.06 -0.04 2.39 2.74 1ga0A1 GLN 270 HE21 0.34 -0.04 -0.09 -0.04 6.97 7.14 1ga0A1 GLN 270 HE22 0.16 0.51 0.04 -0.04 7.69 8.35 1ga0A1 GLY 271 H 0.30 0.46 0.26 -0.55 8.43 8.91 1ga0A1 GLY 271 HA2 0.47 0.27 0.84 -0.51 4.01 5.08 1ga0A1 GLY 271 HA3 0.32 0.15 0.33 -0.51 4.01 4.30 1ga0A1 LEU 272 H 0.27 0.53 0.28 -0.55 8.37 8.90 1ga0A1 LEU 272 HA -0.09 0.14 0.77 -0.75 4.35 4.42 1ga0A1 LEU 272 HB2 0.14 -0.05 0.26 -0.04 1.64 1.95 1ga0A1 LEU 272 HB3 0.01 -0.09 0.12 -0.04 1.64 1.64 1ga0A1 LEU 272 HG 0.10 0.21 -0.04 -0.04 1.64 1.86 1ga0A1 LEU 272 HD13 0.08 -0.03 -0.12 -0.04 0.93 0.81 1ga0A1 LEU 272 HD23 -0.52 -0.01 -0.14 -0.04 0.89 0.18 1ga0A1 GLY 273 H 0.01 0.31 0.02 -0.55 8.43 8.22 1ga0A1 GLY 273 HA2 0.07 -0.07 0.29 -0.51 4.01 3.79 1ga0A1 GLY 273 HA3 -0.06 0.09 0.44 -0.51 4.01 3.96 1ga0A1 TRP 274 H 0.14 0.42 -0.32 -0.55 7.97 7.65 1ga0A1 TRP 274 HA 0.14 0.04 0.41 -0.75 4.62 4.44 1ga0A1 TRP 274 HB2 0.10 0.19 -0.02 -0.04 3.23 3.46 1ga0A1 TRP 274 HB3 0.06 0.03 -0.01 -0.04 3.23 3.27 1ga0A1 TRP 274 HD1 0.06 0.07 -0.11 -0.04 7.22 7.20 1ga0A1 TRP 274 HE1 -0.13 -0.00 -0.05 -0.04 10.20 9.97 1ga0A1 TRP 274 HE3 0.04 0.14 -0.16 -0.04 7.59 7.56 1ga0A1 TRP 274 HZ2 -0.37 -0.01 -0.15 -0.04 7.44 6.87 1ga0A1 TRP 274 HZ3 0.04 -0.03 -0.23 -0.04 7.13 6.87 1ga0A1 TRP 274 HH2 0.14 -0.06 -0.16 -0.04 7.19 7.08 1ga0A1 GLU 275 H 0.51 0.42 0.41 -0.55 8.60 9.39 1ga0A1 GLU 275 HA 0.33 0.18 0.96 -0.75 4.29 5.01 1ga0A1 GLU 275 HB2 0.36 0.00 0.17 -0.04 2.09 2.58 1ga0A1 GLU 275 HB3 0.36 -0.02 0.11 -0.04 1.99 2.40 1ga0A1 GLU 275 HG2 0.29 0.02 0.06 -0.04 2.34 2.67 1ga0A1 GLU 275 HG3 0.28 0.09 -0.26 -0.04 2.34 2.42 1ga0A1 MET 276 H 0.30 0.57 0.40 -0.55 8.47 9.20 1ga0A1 MET 276 HA 0.17 0.35 1.19 -0.75 4.52 5.49 1ga0A1 MET 276 HB2 0.18 -0.03 -0.03 -0.04 2.15 2.23 1ga0A1 MET 276 HB3 0.08 -0.01 -0.02 -0.04 2.03 2.04 1ga0A1 MET 276 HG2 -0.02 0.05 -0.12 -0.04 2.63 2.50 1ga0A1 MET 276 HG3 -0.04 0.01 -0.11 -0.04 2.56 2.38 1ga0A1 MET 276 HE3 0.14 0.07 -0.44 -0.04 2.10 1.83 1ga0A1 LEU 277 H 0.21 0.52 0.39 -0.55 8.37 8.94 1ga0A1 LEU 277 HA 0.28 0.23 0.87 -0.75 4.35 4.97 1ga0A1 LEU 277 HB2 0.16 -0.08 0.07 -0.04 1.64 1.75 1ga0A1 LEU 277 HB3 0.10 0.05 0.09 -0.04 1.64 1.84 1ga0A1 LEU 277 HG 0.14 0.13 -0.07 -0.04 1.64 1.80 1ga0A1 LEU 277 HD13 -0.01 -0.02 -0.17 -0.04 0.93 0.69 1ga0A1 LEU 277 HD23 -0.00 0.01 -0.11 -0.04 0.89 0.74 1ga0A1 ASN 278 H 0.23 0.17 0.15 -0.55 8.53 8.54 1ga0A1 ASN 278 HA 0.11 0.15 0.58 -0.75 4.76 4.85 1ga0A1 ASN 278 HB2 0.09 -0.05 0.08 -0.04 2.88 2.97 1ga0A1 ASN 278 HB3 0.06 0.09 0.00 -0.04 2.79 2.90 1ga0A1 ASN 278 HD21 0.16 0.00 -0.02 -0.04 7.03 7.13 1ga0A1 ASN 278 HD22 0.12 -0.03 0.01 -0.04 7.74 7.81 1ga0A1 TRP 279 H 0.25 0.76 0.16 -0.55 7.97 8.60 1ga0A1 TRP 279 HA 0.07 -0.01 0.54 -0.75 4.62 4.47 1ga0A1 TRP 279 HB2 0.11 0.01 -0.39 -0.04 3.23 2.91 1ga0A1 TRP 279 HB3 0.04 -0.08 -0.30 -0.04 3.23 2.84 1ga0A1 TRP 279 HD1 0.02 -0.01 -0.23 -0.04 7.22 6.96 1ga0A1 TRP 279 HE1 0.02 0.02 -0.06 -0.04 10.20 10.14 1ga0A1 TRP 279 HE3 0.27 0.06 -0.09 -0.04 7.59 7.79 1ga0A1 TRP 279 HZ2 0.00 0.02 -0.02 -0.04 7.44 7.40 1ga0A1 TRP 279 HZ3 0.07 0.02 -0.02 -0.04 7.13 7.15 1ga0A1 TRP 279 HH2 -0.14 0.00 -0.02 -0.04 7.19 6.99 1ga0A1 PRO 280 HA -2.47 0.01 0.36 -0.51 4.44 1.83 1ga0A1 PRO 280 HB2 -0.74 -0.00 -0.07 -0.04 2.28 1.43 1ga0A1 PRO 280 HB3 -1.14 0.03 0.06 -0.04 2.02 0.93 1ga0A1 PRO 280 HG2 -0.31 0.01 0.04 -0.04 2.03 1.73 1ga0A1 PRO 280 HG3 -0.28 0.02 0.05 -0.04 2.03 1.78 1ga0A1 PRO 280 HD2 -0.17 0.13 0.40 -0.04 3.68 4.00 1ga0A1 PRO 280 HD3 -0.25 0.07 0.10 -0.04 3.65 3.53 1ga0A1 VAL 281 H -1.06 0.22 0.15 -0.55 8.24 7.01 1ga0A1 VAL 281 HA -0.20 0.14 0.79 -0.75 4.13 4.11 1ga0A1 VAL 281 HB -0.01 0.43 -0.07 -0.04 2.12 2.43 1ga0A1 VAL 281 HG13 0.08 -0.04 -0.10 -0.04 0.97 0.88 1ga0A1 VAL 281 HG23 -0.12 0.02 0.00 -0.04 0.95 0.82 1ga0A1 GLU 282 H -0.15 0.14 0.12 -0.55 8.60 8.17 1ga0A1 GLU 282 HA -0.10 0.17 0.62 -0.75 4.29 4.22 1ga0A1 GLU 282 HB2 -0.13 -0.02 0.11 -0.04 2.09 2.01 1ga0A1 GLU 282 HB3 -0.14 -0.09 0.08 -0.04 1.99 1.80 1ga0A1 GLU 282 HG2 -0.12 0.04 -0.03 -0.04 2.34 2.18 1ga0A1 GLU 282 HG3 -0.09 0.04 0.02 -0.04 2.34 2.27 1ga0A1 ALA 283 H -0.46 0.20 0.16 -0.55 8.40 7.75 1ga0A1 ALA 283 HA -1.07 0.14 0.39 -0.75 4.34 3.05 1ga0A1 ALA 283 HB3 -0.85 0.03 0.08 -0.04 1.41 0.64 1ga0A1 ASN 284 H -0.22 0.12 -0.11 -0.55 8.53 7.77 1ga0A1 ASN 284 HA -0.14 0.06 0.35 -0.75 4.76 4.27 1ga0A1 ASN 284 HB2 -0.09 0.05 0.04 -0.04 2.88 2.84 1ga0A1 ASN 284 HB3 -0.11 0.03 0.07 -0.04 2.79 2.74 1ga0A1 ASN 284 HD21 -0.07 0.03 -0.04 -0.04 7.03 6.91 1ga0A1 ASN 284 HD22 -0.07 0.03 -0.04 -0.04 7.74 7.62 1ga0A1 THR 285 H -0.17 0.13 -0.43 -0.55 8.28 7.26 1ga0A1 THR 285 HA -0.08 0.07 0.40 -0.75 4.39 4.02 1ga0A1 THR 285 HB -0.14 0.14 0.09 -0.04 4.32 4.37 1ga0A1 THR 285 HG23 -0.07 0.03 -0.15 -0.04 1.22 0.99 1ga0A1 VAL 286 H -0.22 0.32 -0.17 -0.55 8.24 7.61 1ga0A1 VAL 286 HA -0.08 0.12 0.39 -0.75 4.13 3.80 1ga0A1 VAL 286 HB -0.29 0.02 0.05 -0.04 2.12 1.85 1ga0A1 VAL 286 HG13 -0.12 -0.00 -0.14 -0.04 0.97 0.67 1ga0A1 VAL 286 HG23 -0.56 0.06 -0.06 -0.04 0.95 0.34 1ga0A1 VAL 287 H -0.16 0.67 0.01 -0.55 8.24 8.21 1ga0A1 VAL 287 HA -0.05 0.01 0.36 -0.75 4.13 3.70 1ga0A1 VAL 287 HB -0.10 -0.02 0.05 -0.04 2.12 2.00 1ga0A1 VAL 287 HG13 -0.05 -0.01 -0.11 -0.04 0.97 0.77 1ga0A1 VAL 287 HG23 -0.12 0.04 -0.06 -0.04 0.95 0.78 1ga0A1 GLU 288 H -0.08 0.57 -0.19 -0.55 8.60 8.35 1ga0A1 GLU 288 HA -0.04 -0.02 0.43 -0.75 4.29 3.91 1ga0A1 GLU 288 HB2 -0.06 0.27 0.17 -0.04 2.09 2.44 1ga0A1 GLU 288 HB3 -0.04 -0.04 0.02 -0.04 1.99 1.89 1ga0A1 GLU 288 HG2 -0.04 -0.06 0.04 -0.04 2.34 2.24 1ga0A1 GLU 288 HG3 -0.06 -0.08 0.06 -0.04 2.34 2.22 1ga0A1 GLY 289 H -0.03 0.35 -0.43 -0.55 8.43 7.78 1ga0A1 GLY 289 HA2 -0.01 0.03 0.49 -0.51 4.01 4.02 1ga0A1 GLY 289 HA3 0.01 0.09 0.29 -0.51 4.01 3.89 1ga0A1 SER 290 H -0.01 0.34 -0.41 -0.55 8.46 7.84 1ga0A1 SER 290 HA -0.02 0.12 0.49 -0.75 4.49 4.33 1ga0A1 SER 290 HB2 -0.06 -0.12 0.00 -0.04 3.95 3.73 1ga0A1 SER 290 HB3 0.01 0.08 0.02 -0.04 3.93 3.99 1ga0A1 ASP 291 H -0.03 0.32 -0.45 -0.55 8.40 7.70 1ga0A1 ASP 291 HA -0.03 -0.01 0.51 -0.75 4.63 4.34 1ga0A1 ASP 291 HB2 -0.03 0.11 0.14 -0.04 2.71 2.89 1ga0A1 ASP 291 HB3 -0.03 0.03 0.11 -0.04 2.70 2.78 1ga0A1 SER 292 H -0.03 0.13 0.21 -0.55 8.46 8.23 1ga0A1 SER 292 HA -0.05 0.11 0.34 -0.75 4.49 4.14 1ga0A1 SER 292 HB2 -0.01 0.05 0.04 -0.04 3.95 3.99 1ga0A1 SER 292 HB3 -0.02 0.03 0.15 -0.04 3.93 4.04 1ga0A1 LYS 293 H -0.02 0.03 -0.27 -0.55 8.42 7.61 1ga0A1 LYS 293 HA -0.01 0.07 0.33 -0.75 4.32 3.95 1ga0A1 LYS 293 HB2 -0.01 -0.08 0.05 -0.04 1.87 1.78 1ga0A1 LYS 293 HB3 -0.01 0.09 -0.10 -0.04 1.79 1.72 1ga0A1 LYS 293 HG2 -0.00 -0.03 0.03 -0.04 1.46 1.42 1ga0A1 LYS 293 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.42 1ga0A1 LYS 293 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.66 1ga0A1 LYS 293 HD3 0.00 0.04 0.05 -0.04 1.68 1.73 1ga0A1 LYS 293 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1ga0A1 LYS 293 HE3 0.00 -0.02 0.01 -0.04 2.99 2.93 1ga0A1 VAL 294 H -0.03 0.26 -0.30 -0.55 8.24 7.62 1ga0A1 VAL 294 HA -0.02 0.15 0.84 -0.75 4.13 4.35 1ga0A1 VAL 294 HB -0.02 0.00 0.05 -0.04 2.12 2.10 1ga0A1 VAL 294 HG13 -0.02 -0.04 -0.04 -0.04 0.97 0.83 1ga0A1 VAL 294 HG23 -0.03 0.07 0.10 -0.04 0.95 1.05 1ga0A1 ALA 295 H -0.05 0.58 0.06 -0.55 8.40 8.45 1ga0A1 ALA 295 HA -0.08 0.07 0.35 -0.75 4.34 3.94 1ga0A1 ALA 295 HB3 -0.13 -0.03 -0.02 -0.04 1.41 1.20 1ga0A1 LEU 296 H -0.04 0.45 -0.30 -0.55 8.37 7.94 1ga0A1 LEU 296 HA -0.01 0.15 0.93 -0.75 4.35 4.67 1ga0A1 LEU 296 HB2 0.00 0.08 0.02 -0.04 1.64 1.70 1ga0A1 LEU 296 HB3 0.03 -0.06 0.13 -0.04 1.64 1.70 1ga0A1 LEU 296 HG -0.04 -0.04 -0.01 -0.04 1.64 1.50 1ga0A1 LEU 296 HD13 0.02 -0.03 -0.01 -0.04 0.93 0.87 1ga0A1 LEU 296 HD23 -0.02 0.02 -0.13 -0.04 0.89 0.72 1ga0A1 ALA 297 H -0.02 0.25 -0.30 -0.55 8.40 7.78 1ga0A1 ALA 297 HA 0.01 0.03 0.54 -0.75 4.34 4.17 1ga0A1 ALA 297 HB3 -0.02 0.06 0.13 -0.04 1.41 1.54 1ga0A1 PRO 298 HA -0.20 0.35 0.75 -0.51 4.44 4.82 1ga0A1 PRO 298 HB2 -0.78 -0.02 -0.03 -0.04 2.28 1.41 1ga0A1 PRO 298 HB3 -0.15 -0.01 0.05 -0.04 2.02 1.87 1ga0A1 PRO 298 HG2 -0.02 0.00 0.19 -0.04 2.03 2.17 1ga0A1 PRO 298 HG3 0.22 -0.01 0.09 -0.04 2.03 2.29 1ga0A1 PRO 298 HD2 0.03 0.03 0.26 -0.04 3.68 3.95 1ga0A1 PRO 298 HD3 0.06 0.14 0.21 -0.04 3.65 4.02 1ga0A1 LEU 299 H -0.21 0.56 0.33 -0.55 8.37 8.51 1ga0A1 LEU 299 HA -0.15 0.19 0.98 -0.75 4.35 4.61 1ga0A1 LEU 299 HB2 -0.09 -0.01 0.03 -0.04 1.64 1.52 1ga0A1 LEU 299 HB3 -0.08 -0.00 0.08 -0.04 1.64 1.59 1ga0A1 LEU 299 HG -0.07 0.11 -0.49 -0.04 1.64 1.15 1ga0A1 LEU 299 HD13 -0.04 -0.02 -0.04 -0.04 0.93 0.79 1ga0A1 LEU 299 HD23 -0.05 0.02 -0.07 -0.04 0.89 0.76 1ga0A1 PRO 300 HA -0.18 0.28 0.70 -0.51 4.44 4.74 1ga0A1 PRO 300 HB2 -0.05 0.05 0.04 -0.04 2.28 2.28 1ga0A1 PRO 300 HB3 -0.08 0.01 0.15 -0.04 2.02 2.06 1ga0A1 PRO 300 HG2 -0.05 -0.02 0.13 -0.04 2.03 2.05 1ga0A1 PRO 300 HG3 -0.05 0.00 0.10 -0.04 2.03 2.05 1ga0A1 PRO 300 HD2 -0.08 0.07 0.27 -0.04 3.68 3.89 1ga0A1 PRO 300 HD3 -0.11 0.14 0.19 -0.04 3.65 3.83 1ga0A1 VAL 301 H -0.11 0.42 0.17 -0.55 8.24 8.17 1ga0A1 VAL 301 HA 0.01 0.30 1.00 -0.75 4.13 4.68 1ga0A1 VAL 301 HB 0.11 -0.03 -0.17 -0.04 2.12 2.00 1ga0A1 VAL 301 HG13 -0.33 0.00 -0.31 -0.04 0.97 0.29 1ga0A1 VAL 301 HG23 -0.40 -0.02 -0.42 -0.04 0.95 0.07 1ga0A1 ALA 302 H 0.18 0.54 0.29 -0.55 8.40 8.87 1ga0A1 ALA 302 HA 0.15 0.12 0.89 -0.75 4.34 4.75 1ga0A1 ALA 302 HB3 0.08 -0.01 0.12 -0.04 1.41 1.56 1ga0A1 GLU 303 H 0.25 0.15 0.10 -0.55 8.60 8.55 1ga0A1 GLU 303 HA 0.03 0.13 0.56 -0.75 4.29 4.25 1ga0A1 GLU 303 HB2 0.19 0.05 0.07 -0.04 2.09 2.35 1ga0A1 GLU 303 HB3 0.12 -0.04 0.13 -0.04 1.99 2.16 1ga0A1 GLU 303 HG2 -0.07 -0.07 -0.25 -0.04 2.34 1.92 1ga0A1 GLU 303 HG3 -0.31 0.10 -0.39 -0.04 2.34 1.70 1ga0A1 VAL 304 H -0.34 0.58 0.12 -0.55 8.24 8.04 1ga0A1 VAL 304 HA -0.04 0.10 0.72 -0.75 4.13 4.15 1ga0A1 VAL 304 HB -0.16 0.05 -0.05 -0.04 2.12 1.93 1ga0A1 VAL 304 HG13 -0.09 0.03 -0.07 -0.04 0.97 0.80 1ga0A1 VAL 304 HG23 0.10 -0.02 -0.34 -0.04 0.95 0.65 1ga0A1 ASN 305 H -0.07 0.22 -0.10 -0.55 8.53 8.04 1ga0A1 ASN 305 HA -0.11 0.06 0.82 -0.75 4.76 4.79 1ga0A1 ASN 305 HB2 -0.11 -0.02 -0.20 -0.04 2.88 2.51 1ga0A1 ASN 305 HB3 -0.04 -0.01 0.03 -0.04 2.79 2.73 1ga0A1 ASN 305 HD21 -0.01 -0.04 -0.11 -0.04 7.03 6.82 1ga0A1 ASN 305 HD22 -0.02 -0.01 -0.16 -0.04 7.74 7.52 1ga0A1 PRO 306 HA -0.07 0.05 0.37 -0.51 4.44 4.28 1ga0A1 PRO 306 HB2 -0.05 0.12 0.04 -0.04 2.28 2.35 1ga0A1 PRO 306 HB3 -0.03 -0.06 0.09 -0.04 2.02 1.98 1ga0A1 PRO 306 HG2 -0.05 0.10 -0.07 -0.04 2.03 1.97 1ga0A1 PRO 306 HG3 -0.03 -0.03 0.04 -0.04 2.03 1.98 1ga0A1 PRO 306 HD2 -0.03 0.10 0.36 -0.04 3.68 4.06 1ga0A1 PRO 306 HD3 -0.03 0.02 0.13 -0.04 3.65 3.73 1ga0A1 PRO 307 HA -0.27 0.28 0.52 -0.51 4.44 4.47 1ga0A1 PRO 307 HB2 -0.29 -0.06 -0.07 -0.04 2.28 1.81 1ga0A1 PRO 307 HB3 -0.93 0.07 -0.14 -0.04 2.02 0.97 1ga0A1 PRO 307 HG2 0.11 -0.07 0.04 -0.04 2.03 2.07 1ga0A1 PRO 307 HG3 -0.05 0.10 0.11 -0.04 2.03 2.16 1ga0A1 PRO 307 HD2 -0.05 0.04 0.15 -0.04 3.68 3.79 1ga0A1 PRO 307 HD3 -0.05 0.00 0.22 -0.04 3.65 3.78 1ga0A1 ALA 308 H -0.22 0.43 0.26 -0.55 8.40 8.32 1ga0A1 ALA 308 HA -0.12 0.11 0.58 -0.75 4.34 4.16 1ga0A1 ALA 308 HB3 -0.13 -0.03 0.10 -0.04 1.41 1.31 1ga0A1 PRO 309 HA -0.10 0.08 0.36 -0.51 4.44 4.27 1ga0A1 PRO 309 HB2 -0.06 0.02 -0.03 -0.04 2.28 2.16 1ga0A1 PRO 309 HB3 -0.05 0.00 0.06 -0.04 2.02 1.99 1ga0A1 PRO 309 HG2 -0.05 -0.04 0.04 -0.04 2.03 1.95 1ga0A1 PRO 309 HG3 -0.06 0.05 0.02 -0.04 2.03 2.00 1ga0A1 PRO 309 HD2 -0.07 0.02 0.15 -0.04 3.68 3.74 1ga0A1 PRO 309 HD3 -0.09 0.29 0.28 -0.04 3.65 4.08 1ga0A1 PRO 310 HA -0.08 0.20 0.30 -0.51 4.44 4.36 1ga0A1 PRO 310 HB2 -0.06 -0.08 -0.03 -0.04 2.28 2.07 1ga0A1 PRO 310 HB3 -0.07 0.06 -0.03 -0.04 2.02 1.95 1ga0A1 PRO 310 HG2 -0.04 -0.07 0.06 -0.04 2.03 1.93 1ga0A1 PRO 310 HG3 -0.04 0.22 -0.04 -0.04 2.03 2.13 1ga0A1 PRO 310 HD2 -0.05 0.02 0.08 -0.04 3.68 3.69 1ga0A1 PRO 310 HD3 -0.05 0.12 0.10 -0.04 3.65 3.77 1ga0A1 VAL 311 H -0.09 0.22 0.09 -0.55 8.24 7.92 1ga0A1 VAL 311 HA -0.06 0.10 0.74 -0.75 4.13 4.15 1ga0A1 VAL 311 HB -0.10 0.01 0.02 -0.04 2.12 2.01 1ga0A1 VAL 311 HG13 -0.04 -0.05 -0.17 -0.04 0.97 0.67 1ga0A1 VAL 311 HG23 -0.13 0.04 -0.07 -0.04 0.95 0.75 1ga0A1 LYS 312 H -0.04 0.18 0.07 -0.55 8.42 8.08 1ga0A1 LYS 312 HA -0.05 0.12 0.38 -0.75 4.32 4.03 1ga0A1 LYS 312 HB2 -0.01 -0.04 0.11 -0.04 1.87 1.88 1ga0A1 LYS 312 HB3 -0.03 -0.02 -0.03 -0.04 1.79 1.67 1ga0A1 LYS 312 HG2 -0.04 0.04 0.04 -0.04 1.46 1.46 1ga0A1 LYS 312 HG3 -0.03 0.01 0.01 -0.04 1.46 1.40 1ga0A1 LYS 312 HD2 -0.05 0.01 -0.03 -0.04 1.69 1.58 1ga0A1 LYS 312 HD3 -0.05 -0.03 -0.05 -0.04 1.68 1.51 1ga0A1 LYS 312 HE2 -0.05 0.05 -0.11 -0.04 2.99 2.83 1ga0A1 LYS 312 HE3 -0.06 0.03 -0.07 -0.04 2.99 2.85 1ga0A1 ALA 313 H 0.02 0.09 -0.15 -0.55 8.40 7.82 1ga0A1 ALA 313 HA 0.12 0.03 0.59 -0.75 4.34 4.33 1ga0A1 ALA 313 HB3 0.13 0.06 0.18 -0.04 1.41 1.74 1ga0A1 SER 314 H 0.02 0.55 0.15 -0.55 8.46 8.63 1ga0A1 SER 314 HA 0.17 0.13 0.96 -0.75 4.49 5.00 1ga0A1 SER 314 HB2 -0.08 0.04 -0.01 -0.04 3.95 3.86 1ga0A1 SER 314 HB3 -0.01 -0.02 -0.07 -0.04 3.93 3.78 1ga0A1 TRP 315 H 0.29 0.79 0.27 -0.55 7.97 8.77 1ga0A1 TRP 315 HA -0.17 0.13 0.78 -0.75 4.62 4.61 1ga0A1 TRP 315 HB2 0.29 -0.04 -0.03 -0.04 3.23 3.40 1ga0A1 TRP 315 HB3 0.05 -0.01 0.14 -0.04 3.23 3.37 1ga0A1 TRP 315 HD1 -0.58 -0.01 -0.25 -0.04 7.22 6.34 1ga0A1 TRP 315 HE1 0.07 -0.03 -0.17 -0.04 10.20 10.03 1ga0A1 TRP 315 HE3 -0.04 0.01 -0.08 -0.04 7.59 7.44 1ga0A1 TRP 315 HZ2 0.42 -0.03 -0.14 -0.04 7.44 7.65 1ga0A1 TRP 315 HZ3 -0.24 0.01 -0.11 -0.04 7.13 6.75 1ga0A1 TRP 315 HH2 0.16 -0.04 -0.26 -0.04 7.19 7.00 1ga0A1 VAL 316 H -0.83 0.69 0.35 -0.55 8.24 7.91 1ga0A1 VAL 316 HA -0.23 0.30 1.09 -0.75 4.13 4.54 1ga0A1 VAL 316 HB -2.43 -0.07 0.14 -0.04 2.12 -0.28 1ga0A1 VAL 316 HG13 -0.74 0.01 -0.04 -0.04 0.97 0.16 1ga0A1 VAL 316 HG23 -0.49 0.03 -0.09 -0.04 0.95 0.36 1ga0A1 HIS 317 H 0.34 0.64 0.41 -0.55 8.41 9.26 1ga0A1 HIS 317 HA -0.03 0.19 0.78 -0.75 4.63 4.81 1ga0A1 HIS 317 HB2 -0.03 0.01 0.18 -0.04 3.26 3.39 1ga0A1 HIS 317 HB3 -0.18 -0.04 -0.22 -0.04 3.20 2.72 1ga0A1 HIS 317 HD2 0.29 0.16 0.04 -0.04 6.97 7.43 1ga0A1 HIS 317 HE1 0.29 0.00 -0.12 -0.04 7.75 7.87 1ga0A1 LYS 318 H 0.06 0.51 0.33 -0.55 8.42 8.76 1ga0A1 LYS 318 HA 0.01 0.08 0.55 -0.75 4.32 4.21 1ga0A1 LYS 318 HB2 0.04 0.12 -0.08 -0.04 1.87 1.91 1ga0A1 LYS 318 HB3 -0.01 -0.10 0.01 -0.04 1.79 1.64 1ga0A1 LYS 318 HG2 -0.08 -0.12 -0.05 -0.04 1.46 1.16 1ga0A1 LYS 318 HG3 0.04 0.15 -0.20 -0.04 1.46 1.40 1ga0A1 LYS 318 HD2 0.06 -0.08 0.19 -0.04 1.69 1.82 1ga0A1 LYS 318 HD3 0.07 0.28 0.09 -0.04 1.68 2.09 1ga0A1 LYS 318 HE2 0.27 0.03 0.08 -0.04 2.99 3.32 1ga0A1 LYS 318 HE3 0.14 0.04 0.04 -0.04 2.99 3.17 1ga0A1 THR 319 H 0.04 0.19 0.19 -0.55 8.28 8.15 1ga0A1 THR 319 HA 0.32 0.21 1.04 -0.75 4.39 5.20 1ga0A1 THR 319 HB 0.13 0.00 0.10 -0.04 4.32 4.52 1ga0A1 THR 319 HG23 -0.04 -0.00 0.01 -0.04 1.22 1.15 1ga0A1 GLY 320 H 0.10 0.66 0.39 -0.55 8.43 9.03 1ga0A1 GLY 320 HA2 0.07 0.00 0.68 -0.51 4.01 4.25 1ga0A1 GLY 320 HA3 0.08 0.00 0.44 -0.51 4.01 4.02 1ga0A1 SER 321 H 0.07 0.13 0.34 -0.55 8.46 8.46 1ga0A1 SER 321 HA 0.12 0.26 0.84 -0.75 4.49 4.95 1ga0A1 SER 321 HB2 0.06 -0.07 0.04 -0.04 3.95 3.93 1ga0A1 SER 321 HB3 0.08 0.21 0.24 -0.04 3.93 4.42 1ga0A1 THR 322 H 0.17 0.57 0.30 -0.55 8.28 8.77 1ga0A1 THR 322 HA 0.09 0.19 0.70 -0.75 4.39 4.62 1ga0A1 THR 322 HB 0.11 -0.06 0.18 -0.04 4.32 4.50 1ga0A1 THR 322 HG23 0.03 0.03 -0.18 -0.04 1.22 1.06 1ga0A1 GLY 323 H 0.12 0.15 0.10 -0.55 8.43 8.26 1ga0A1 GLY 323 HA2 0.09 0.11 0.36 -0.51 4.01 4.06 1ga0A1 GLY 323 HA3 0.11 0.04 0.29 -0.51 4.01 3.94 1ga0A1 GLY 324 H 0.27 -0.01 -0.26 -0.55 8.43 7.88 1ga0A1 GLY 324 HA2 0.08 0.37 0.77 -0.51 4.01 4.72 1ga0A1 GLY 324 HA3 0.05 -0.04 0.11 -0.51 4.01 3.62 1ga0A1 PHE 325 H 0.35 0.10 -0.20 -0.55 8.34 8.03 1ga0A1 PHE 325 HA 0.20 0.22 0.93 -0.75 4.62 5.22 1ga0A1 PHE 325 HB2 0.13 -0.16 0.01 -0.04 3.15 3.09 1ga0A1 PHE 325 HB3 0.20 0.21 0.06 -0.04 3.06 3.49 1ga0A1 PHE 325 HD2 0.29 -0.05 -0.11 -0.04 7.28 7.36 1ga0A1 PHE 325 HE2 -0.03 0.06 0.00 -0.04 7.38 7.37 1ga0A1 PHE 325 HZ -0.04 0.27 -0.37 -0.04 7.32 7.15 1ga0A1 GLY 326 H 0.32 0.53 0.20 -0.55 8.43 8.92 1ga0A1 GLY 326 HA2 0.11 0.14 1.05 -0.51 4.01 4.81 1ga0A1 GLY 326 HA3 0.08 0.00 0.46 -0.51 4.01 4.05 1ga0A1 SER 327 H 0.11 0.77 0.48 -0.55 8.46 9.27 1ga0A1 SER 327 HA 0.15 0.35 1.22 -0.75 4.49 5.45 1ga0A1 SER 327 HB2 0.13 0.03 0.09 -0.04 3.95 4.16 1ga0A1 SER 327 HB3 0.12 -0.03 0.09 -0.04 3.93 4.07 1ga0A1 TYR 328 H 0.20 0.51 0.38 -0.55 8.29 8.83 1ga0A1 TYR 328 HA 0.10 0.19 0.85 -0.75 4.56 4.95 1ga0A1 TYR 328 HB2 0.06 0.01 -0.13 -0.04 3.06 2.97 1ga0A1 TYR 328 HB3 0.12 -0.02 0.01 -0.04 2.98 3.05 1ga0A1 TYR 328 HD2 0.14 -0.01 -0.15 -0.04 7.15 7.09 1ga0A1 TYR 328 HE2 0.28 -0.03 -0.17 -0.04 6.85 6.89 1ga0A1 VAL 329 H -0.27 0.52 0.34 -0.55 8.24 8.29 1ga0A1 VAL 329 HA -0.07 0.31 1.06 -0.75 4.13 4.68 1ga0A1 VAL 329 HB 0.23 0.00 0.08 -0.04 2.12 2.39 1ga0A1 VAL 329 HG13 0.19 0.00 -0.13 -0.04 0.97 0.98 1ga0A1 VAL 329 HG23 0.39 0.02 0.02 -0.04 0.95 1.34 1ga0A1 ALA 330 H -0.16 0.55 0.40 -0.55 8.40 8.64 1ga0A1 ALA 330 HA -0.49 0.44 0.95 -0.75 4.34 4.49 1ga0A1 ALA 330 HB3 -0.78 -0.02 -0.06 -0.04 1.41 0.51 1ga0A1 PHE 331 H -1.01 0.63 0.44 -0.55 8.34 7.85 1ga0A1 PHE 331 HA -0.47 0.10 0.78 -0.75 4.62 4.28 1ga0A1 PHE 331 HB2 -0.33 0.09 0.07 -0.04 3.15 2.94 1ga0A1 PHE 331 HB3 -0.33 -0.05 -0.05 -0.04 3.06 2.59 1ga0A1 PHE 331 HD2 -0.41 -0.05 -0.27 -0.04 7.28 6.52 1ga0A1 PHE 331 HE2 -1.14 0.03 -0.14 -0.04 7.38 6.09 1ga0A1 PHE 331 HZ -1.15 0.05 -0.17 -0.04 7.32 6.01 1ga0A1 ILE 332 H -0.22 0.64 0.30 -0.55 8.25 8.43 1ga0A1 ILE 332 HA -0.32 0.52 1.17 -0.75 4.18 4.80 1ga0A1 ILE 332 HB -0.46 -0.08 0.24 -0.04 1.89 1.54 1ga0A1 ILE 332 HG12 -0.55 0.07 -0.01 -0.04 1.49 0.96 1ga0A1 ILE 332 HG13 -0.64 -0.12 -0.38 -0.04 1.21 0.03 1ga0A1 ILE 332 HG23 -0.64 -0.01 0.03 -0.04 0.93 0.26 1ga0A1 ILE 332 HD13 -0.98 -0.01 -0.08 -0.04 0.88 -0.23 1ga0A1 PRO 333 HA -0.07 0.05 0.49 -0.51 4.44 4.41 1ga0A1 PRO 333 HB2 -0.06 -0.01 0.27 -0.04 2.28 2.44 1ga0A1 PRO 333 HB3 -0.06 0.14 0.17 -0.04 2.02 2.22 1ga0A1 PRO 333 HG2 -0.04 0.08 0.10 -0.04 2.03 2.13 1ga0A1 PRO 333 HG3 0.18 0.04 0.09 -0.04 2.03 2.29 1ga0A1 PRO 333 HD2 -0.12 0.22 0.43 -0.04 3.68 4.17 1ga0A1 PRO 333 HD3 -0.19 0.19 0.14 -0.04 3.65 3.75 1ga0A1 GLU 334 H -0.08 0.48 -0.01 -0.55 8.60 8.44 1ga0A1 GLU 334 HA -0.04 0.02 0.32 -0.75 4.29 3.84 1ga0A1 GLU 334 HB2 0.01 -0.10 -0.23 -0.04 2.09 1.74 1ga0A1 GLU 334 HB3 -0.03 -0.02 -0.00 -0.04 1.99 1.89 1ga0A1 GLU 334 HG2 0.01 0.06 -0.36 -0.04 2.34 2.01 1ga0A1 GLU 334 HG3 0.02 -0.02 -0.01 -0.04 2.34 2.29 1ga0A1 LYS 335 H -0.17 0.19 -0.28 -0.55 8.42 7.61 1ga0A1 LYS 335 HA -0.06 0.17 0.78 -0.75 4.32 4.46 1ga0A1 LYS 335 HB2 -0.24 -0.01 0.07 -0.04 1.87 1.65 1ga0A1 LYS 335 HB3 -0.10 0.05 0.08 -0.04 1.79 1.79 1ga0A1 LYS 335 HG2 -0.04 0.05 -0.09 -0.04 1.46 1.34 1ga0A1 LYS 335 HG3 -0.23 -0.09 -0.07 -0.04 1.46 1.02 1ga0A1 LYS 335 HD2 -0.41 -0.04 -0.03 -0.04 1.69 1.17 1ga0A1 LYS 335 HD3 -0.06 0.08 0.00 -0.04 1.68 1.66 1ga0A1 LYS 335 HE2 0.42 -0.05 -0.05 -0.04 2.99 3.26 1ga0A1 LYS 335 HE3 0.36 -0.05 -0.01 -0.04 2.99 3.24 1ga0A1 GLN 336 H -0.11 0.35 -0.10 -0.55 8.47 8.08 1ga0A1 GLN 336 HA -0.11 0.03 0.29 -0.75 4.36 3.83 1ga0A1 GLN 336 HB2 -0.06 0.14 -0.12 -0.04 2.15 2.06 1ga0A1 GLN 336 HB3 -0.08 -0.17 0.22 -0.04 2.02 1.95 1ga0A1 GLN 336 HG2 -0.08 0.18 -0.08 -0.04 2.40 2.39 1ga0A1 GLN 336 HG3 -0.08 -0.09 -0.03 -0.04 2.39 2.16 1ga0A1 GLN 336 HE21 -0.13 0.17 -0.02 -0.04 6.97 6.95 1ga0A1 GLN 336 HE22 -0.09 0.35 0.15 -0.04 7.69 8.05 1ga0A1 ILE 337 H -0.13 0.22 -0.01 -0.55 8.25 7.79 1ga0A1 ILE 337 HA -0.01 0.40 0.95 -0.75 4.18 4.77 1ga0A1 ILE 337 HB -0.08 -0.01 0.11 -0.04 1.89 1.87 1ga0A1 ILE 337 HG12 -0.21 -0.07 0.01 -0.04 1.49 1.18 1ga0A1 ILE 337 HG13 -0.24 -0.09 -0.15 -0.04 1.21 0.69 1ga0A1 ILE 337 HG23 0.08 0.06 -0.10 -0.04 0.93 0.93 1ga0A1 ILE 337 HD13 -0.21 0.02 -0.12 -0.04 0.88 0.53 1ga0A1 GLY 338 H -0.05 0.51 0.39 -0.55 8.43 8.73 1ga0A1 GLY 338 HA2 -0.14 0.15 0.82 -0.51 4.01 4.33 1ga0A1 GLY 338 HA3 -0.08 0.02 0.39 -0.51 4.01 3.83 1ga0A1 ILE 339 H -0.07 0.69 0.45 -0.55 8.25 8.77 1ga0A1 ILE 339 HA 0.04 0.28 0.97 -0.75 4.18 4.71 1ga0A1 ILE 339 HB 0.01 0.04 -0.13 -0.04 1.89 1.77 1ga0A1 ILE 339 HG12 0.12 -0.02 -0.22 -0.04 1.49 1.33 1ga0A1 ILE 339 HG13 0.10 0.10 0.11 -0.04 1.21 1.48 1ga0A1 ILE 339 HG23 0.01 -0.00 -0.04 -0.04 0.93 0.86 1ga0A1 ILE 339 HD13 0.11 -0.03 -0.07 -0.04 0.88 0.85 1ga0A1 VAL 340 H 0.10 0.63 0.45 -0.55 8.24 8.87 1ga0A1 VAL 340 HA 0.10 0.23 1.08 -0.75 4.13 4.78 1ga0A1 VAL 340 HB 0.13 -0.10 0.15 -0.04 2.12 2.26 1ga0A1 VAL 340 HG13 0.12 -0.01 -0.15 -0.04 0.97 0.89 1ga0A1 VAL 340 HG23 0.12 0.00 -0.25 -0.04 0.95 0.78 1ga0A1 MET 341 H 0.13 0.63 0.30 -0.55 8.47 8.99 1ga0A1 MET 341 HA 0.12 0.19 1.01 -0.75 4.52 5.09 1ga0A1 MET 341 HB2 0.24 -0.01 0.19 -0.04 2.15 2.53 1ga0A1 MET 341 HB3 0.19 0.01 0.00 -0.04 2.03 2.19 1ga0A1 MET 341 HG2 0.15 0.01 -0.05 -0.04 2.63 2.70 1ga0A1 MET 341 HG3 0.17 -0.03 -0.39 -0.04 2.56 2.27 1ga0A1 MET 341 HE3 0.21 -0.01 -0.07 -0.04 2.10 2.19 1ga0A1 LEU 342 H -0.05 0.76 0.32 -0.55 8.37 8.85 1ga0A1 LEU 342 HA -0.05 0.13 0.97 -0.75 4.35 4.65 1ga0A1 LEU 342 HB2 -1.02 -0.08 0.16 -0.04 1.64 0.66 1ga0A1 LEU 342 HB3 -0.79 0.01 -0.02 -0.04 1.64 0.80 1ga0A1 LEU 342 HG -0.07 0.04 -0.11 -0.04 1.64 1.45 1ga0A1 LEU 342 HD13 -0.00 -0.01 -0.22 -0.04 0.93 0.66 1ga0A1 LEU 342 HD23 0.04 0.01 -0.23 -0.04 0.89 0.67 1ga0A1 ALA 343 H 0.15 0.44 0.34 -0.55 8.40 8.79 1ga0A1 ALA 343 HA 0.22 0.28 1.13 -0.75 4.34 5.22 1ga0A1 ALA 343 HB3 0.27 0.03 0.12 -0.04 1.41 1.79 1ga0A1 ASN 344 H 0.30 0.42 0.28 -0.55 8.53 8.98 1ga0A1 ASN 344 HA -0.28 0.12 1.25 -0.75 4.76 5.10 1ga0A1 ASN 344 HB2 -0.39 0.16 0.45 -0.04 2.88 3.06 1ga0A1 ASN 344 HB3 -0.06 -0.08 0.10 -0.04 2.79 2.71 1ga0A1 ASN 344 HD21 0.22 0.23 0.17 -0.04 7.03 7.62 1ga0A1 ASN 344 HD22 0.16 0.20 0.25 -0.04 7.74 8.32 1ga0A1 THR 345 H 0.17 0.21 -0.32 -0.55 8.28 7.79 1ga0A1 THR 345 HA 0.09 0.26 0.45 -0.75 4.39 4.44 1ga0A1 THR 345 HB 0.12 0.02 0.13 -0.04 4.32 4.54 1ga0A1 THR 345 HG23 0.13 0.01 -0.24 -0.04 1.22 1.08 1ga0A1 SER 346 H 0.13 0.26 -0.08 -0.55 8.46 8.22 1ga0A1 SER 346 HA 0.12 0.06 0.53 -0.75 4.49 4.45 1ga0A1 SER 346 HB2 0.12 0.13 -0.05 -0.04 3.95 4.12 1ga0A1 SER 346 HB3 0.10 0.02 0.15 -0.04 3.93 4.16 1ga0A1 TYR 347 H 0.10 0.20 0.11 -0.55 8.29 8.15 1ga0A1 TYR 347 HA 0.03 0.20 0.80 -0.75 4.56 4.84 1ga0A1 TYR 347 HB2 0.02 -0.00 0.07 -0.04 3.06 3.10 1ga0A1 TYR 347 HB3 0.03 0.10 -0.08 -0.04 2.98 2.99 1ga0A1 TYR 347 HD2 0.04 0.10 -0.07 -0.04 7.15 7.17 1ga0A1 TYR 347 HE2 0.04 0.01 -0.16 -0.04 6.85 6.70 1ga0A1 PRO 348 HA -0.04 -0.00 0.43 -0.51 4.44 4.32 1ga0A1 PRO 348 HB2 0.04 -0.09 0.10 -0.04 2.28 2.29 1ga0A1 PRO 348 HB3 0.00 0.02 0.10 -0.04 2.02 2.11 1ga0A1 PRO 348 HG2 0.05 0.07 0.09 -0.04 2.03 2.20 1ga0A1 PRO 348 HG3 0.04 0.06 0.11 -0.04 2.03 2.20 1ga0A1 PRO 348 HD2 0.20 0.11 0.16 -0.04 3.68 4.11 1ga0A1 PRO 348 HD3 0.12 0.21 0.24 -0.04 3.65 4.19 1ga0A1 ASN 349 H -0.08 0.14 0.20 -0.55 8.53 8.24 1ga0A1 ASN 349 HA -0.21 0.10 0.44 -0.75 4.76 4.33 1ga0A1 ASN 349 HB2 -0.08 0.09 0.15 -0.04 2.88 3.00 1ga0A1 ASN 349 HB3 -0.12 -0.00 0.05 -0.04 2.79 2.68 1ga0A1 ASN 349 HD21 -0.05 -0.02 0.01 -0.04 7.03 6.93 1ga0A1 ASN 349 HD22 -0.07 0.04 0.09 -0.04 7.74 7.76 1ga0A1 PRO 350 HA -0.07 0.10 0.48 -0.51 4.44 4.45 1ga0A1 PRO 350 HB2 -0.02 0.03 -0.06 -0.04 2.28 2.18 1ga0A1 PRO 350 HB3 -0.04 0.07 0.01 -0.04 2.02 2.02 1ga0A1 PRO 350 HG2 -0.03 0.03 -0.01 -0.04 2.03 1.98 1ga0A1 PRO 350 HG3 -0.04 0.12 -0.14 -0.04 2.03 1.92 1ga0A1 PRO 350 HD2 -0.03 0.03 -0.09 -0.04 3.68 3.54 1ga0A1 PRO 350 HD3 -0.06 0.09 0.08 -0.04 3.65 3.73 1ga0A1 ALA 351 H -0.00 0.31 -0.35 -0.55 8.40 7.80 1ga0A1 ALA 351 HA 0.04 0.03 0.41 -0.75 4.34 4.07 1ga0A1 ALA 351 HB3 0.16 0.06 0.00 -0.04 1.41 1.59 1ga0A1 ARG 352 H -0.08 0.33 -0.28 -0.55 8.46 7.87 1ga0A1 ARG 352 HA 0.16 0.06 0.35 -0.75 4.34 4.16 1ga0A1 ARG 352 HB2 -0.33 0.11 0.12 -0.04 1.90 1.75 1ga0A1 ARG 352 HB3 -0.10 -0.03 -0.06 -0.04 1.80 1.56 1ga0A1 ARG 352 HG2 -0.67 -0.02 -0.11 -0.04 1.67 0.82 1ga0A1 ARG 352 HG3 -0.50 0.19 -0.08 -0.04 1.67 1.24 1ga0A1 ARG 352 HD2 -0.20 -0.05 -0.01 -0.04 3.22 2.92 1ga0A1 ARG 352 HD3 -0.16 0.00 -0.23 -0.04 3.22 2.79 1ga0A1 VAL 353 H -0.22 0.53 -0.09 -0.55 8.24 7.91 1ga0A1 VAL 353 HA -0.14 0.03 0.29 -0.75 4.13 3.56 1ga0A1 VAL 353 HB -0.06 0.05 0.08 -0.04 2.12 2.15 1ga0A1 VAL 353 HG13 0.12 -0.01 -0.29 -0.04 0.97 0.74 1ga0A1 VAL 353 HG23 -0.26 0.09 -0.02 -0.04 0.95 0.71 1ga0A1 GLU 354 H 0.01 0.60 -0.20 -0.55 8.60 8.47 1ga0A1 GLU 354 HA 0.05 -0.04 0.33 -0.75 4.29 3.87 1ga0A1 GLU 354 HB2 -0.01 0.04 0.09 -0.04 2.09 2.18 1ga0A1 GLU 354 HB3 0.03 0.10 0.10 -0.04 1.99 2.18 1ga0A1 GLU 354 HG2 -0.01 0.00 -0.05 -0.04 2.34 2.24 1ga0A1 GLU 354 HG3 0.03 0.02 -0.21 -0.04 2.34 2.13 1ga0A1 ALA 355 H 0.11 0.48 -0.31 -0.55 8.40 8.14 1ga0A1 ALA 355 HA 0.13 0.02 0.40 -0.75 4.34 4.13 1ga0A1 ALA 355 HB3 0.12 0.04 0.03 -0.04 1.41 1.55 1ga0A1 ALA 356 H 0.26 0.61 -0.10 -0.55 8.40 8.63 1ga0A1 ALA 356 HA 0.25 0.01 0.36 -0.75 4.34 4.21 1ga0A1 ALA 356 HB3 0.54 0.02 -0.02 -0.04 1.41 1.91 1ga0A1 TYR 357 H 0.47 0.64 -0.22 -0.55 8.29 8.64 1ga0A1 TYR 357 HA 0.55 0.01 0.33 -0.75 4.56 4.70 1ga0A1 TYR 357 HB2 0.09 0.08 0.06 -0.04 3.06 3.25 1ga0A1 TYR 357 HB3 0.12 0.11 0.09 -0.04 2.98 3.26 1ga0A1 TYR 357 HD2 -0.32 0.05 -0.21 -0.04 7.15 6.62 1ga0A1 TYR 357 HE2 -0.06 0.07 -0.10 -0.04 6.85 6.72 1ga0A1 HIS 358 H 0.39 0.49 -0.23 -0.55 8.41 8.52 1ga0A1 HIS 358 HA 0.20 -0.02 0.37 -0.75 4.63 4.43 1ga0A1 HIS 358 HB2 0.13 0.06 0.13 -0.04 3.26 3.55 1ga0A1 HIS 358 HB3 0.10 0.13 0.14 -0.04 3.20 3.53 1ga0A1 HIS 358 HD2 0.08 -0.05 0.00 -0.04 6.97 6.97 1ga0A1 HIS 358 HE1 0.01 -0.00 -0.07 -0.04 7.75 7.65 1ga0A1 ILE 359 H 0.18 0.50 -0.18 -0.55 8.25 8.20 1ga0A1 ILE 359 HA -0.05 0.03 0.41 -0.75 4.18 3.81 1ga0A1 ILE 359 HB 0.08 0.10 0.09 -0.04 1.89 2.12 1ga0A1 ILE 359 HG12 0.05 -0.02 -0.15 -0.04 1.49 1.33 1ga0A1 ILE 359 HG13 0.15 0.06 0.01 -0.04 1.21 1.39 1ga0A1 ILE 359 HG23 -0.03 -0.02 -0.18 -0.04 0.93 0.66 1ga0A1 ILE 359 HD13 0.06 -0.02 -0.07 -0.04 0.88 0.81 1ga0A1 LEU 360 H 0.05 0.59 -0.13 -0.55 8.37 8.34 1ga0A1 LEU 360 HA -0.11 0.05 0.41 -0.75 4.35 3.95 1ga0A1 LEU 360 HB2 0.04 0.07 0.03 -0.04 1.64 1.73 1ga0A1 LEU 360 HB3 -0.15 -0.04 -0.09 -0.04 1.64 1.32 1ga0A1 LEU 360 HG -0.01 0.10 -0.07 -0.04 1.64 1.62 1ga0A1 LEU 360 HD13 -0.38 -0.00 -0.21 -0.04 0.93 0.29 1ga0A1 LEU 360 HD23 -0.11 -0.02 -0.23 -0.04 0.89 0.49 1ga0A1 GLU 361 H -0.08 0.63 -0.23 -0.55 8.60 8.37 1ga0A1 GLU 361 HA -0.04 -0.02 0.37 -0.75 4.29 3.85 1ga0A1 GLU 361 HB2 -0.13 0.05 0.10 -0.04 2.09 2.07 1ga0A1 GLU 361 HB3 -0.06 0.15 0.11 -0.04 1.99 2.15 1ga0A1 GLU 361 HG2 0.02 0.00 -0.14 -0.04 2.34 2.17 1ga0A1 GLU 361 HG3 0.08 -0.05 0.06 -0.04 2.34 2.40 1ga0A1 ALA 362 H -0.14 0.36 -0.49 -0.55 8.40 7.59 1ga0A1 ALA 362 HA -0.09 0.02 0.45 -0.75 4.34 3.98 1ga0A1 ALA 362 HB3 -0.15 0.03 0.07 -0.04 1.41 1.33 1ga0A1 LEU 363 H -0.14 0.38 -0.36 -0.55 8.37 7.70 1ga0A1 LEU 363 HA -0.21 0.05 0.66 -0.75 4.35 4.10 1ga0A1 LEU 363 HB2 -0.18 0.10 0.05 -0.04 1.64 1.56 1ga0A1 LEU 363 HB3 -0.34 -0.03 0.16 -0.04 1.64 1.38 1ga0A1 LEU 363 HG -0.26 0.16 0.04 -0.04 1.64 1.54 1ga0A1 LEU 363 HD13 -0.27 -0.02 -0.01 -0.04 0.93 0.58 1ga0A1 LEU 363 HD23 -0.81 -0.03 -0.08 -0.04 0.89 -0.07 1ga0A1 GLN 364 H -0.04 0.30 -0.49 -0.55 8.47 7.69 1ga0A1 GLN 364 HA -0.01 0.15 0.35 -0.75 4.36 4.10 1ga0A1 GLN 364 HB2 0.07 -0.05 0.01 -0.04 2.15 2.13 1ga0A1 GLN 364 HB3 0.03 0.10 0.05 -0.04 2.02 2.16 1ga0A1 GLN 364 HG2 0.09 0.06 0.05 -0.04 2.40 2.56 1ga0A1 GLN 364 HG3 0.19 -0.05 0.03 -0.04 2.39 2.52 1ga0A1 GLN 364 HE21 0.19 -0.07 0.01 -0.04 6.97 7.06 1ga0A1 GLN 364 HE22 0.15 -0.02 0.01 -0.04 7.69 7.80