============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. TYR 2 0.840 -19.587 23.044 32.933 -99.200 -91.000 TRP 12 1.040 -16.067 12.345 19.196 -99.200 -91.000 TRP6 12 1.020 -13.919 13.317 19.407 -99.200 -91.000 TYR 34 0.840 -26.725 -3.981 43.128 -99.200 -91.000 HIS 50 0.900 -5.856 7.971 34.819 -99.200 -91.000 TRP 71 1.040 -14.408 11.471 38.170 -99.200 -91.000 TRP6 71 1.020 -15.468 9.773 39.457 -99.200 -91.000 PHE 77 1.000 0.605 16.148 29.698 -99.200 -91.000 PHE 95 1.000 -15.209 21.366 39.157 -99.200 -91.000 TRP 97 1.040 -7.592 21.777 31.365 -99.200 -91.000 TRP6 97 1.020 -8.484 22.593 33.396 -99.200 -91.000 TYR 105 0.840 -3.472 16.392 39.531 -99.200 -91.000 TRP 107 1.040 -9.298 25.916 41.004 -99.200 -91.000 TRP6 107 1.020 -10.804 25.203 39.319 -99.200 -91.000 PHE 116 1.000 -19.870 16.145 46.859 -99.200 -91.000 TYR 140 0.840 -9.472 20.193 51.768 -99.200 -91.000 PHE 148 1.000 -20.355 8.204 56.585 -99.200 -91.000 TYR 162 0.840 -2.036 -2.986 52.255 -99.200 -91.000 PHE 180 1.000 -2.738 -13.080 36.350 -99.200 -91.000 TYR 184 0.840 -5.685 -11.038 30.302 -99.200 -91.000 TYR 212 0.840 7.788 -10.316 33.154 -99.200 -91.000 PHE 226 1.000 1.835 -5.213 17.270 -99.200 -91.000 TYR 248 0.840 9.547 -11.389 27.587 -99.200 -91.000 HIS 261 0.900 16.228 -0.110 17.939 -99.200 -91.000 PHE 263 1.000 16.212 3.115 26.837 -99.200 -91.000 HIS 277 0.900 19.969 4.708 33.481 -99.200 -91.000 PHE 278 1.000 16.985 10.741 30.430 -99.200 -91.000 HIS 280 0.900 26.679 6.797 28.656 -99.200 -91.000 HIS 292 0.900 -1.290 7.112 39.490 -99.200 -91.000 PHE 293 1.000 2.108 9.545 41.743 -99.200 -91.000 TRP 301 1.040 20.268 15.532 34.635 -99.200 -91.000 TRP6 301 1.020 21.016 14.805 32.489 -99.200 -91.000 HIS 309 0.900 10.814 20.922 23.773 -99.200 -91.000 TYR 319 0.840 13.069 16.941 25.703 -99.200 -91.000 HIS 326 0.900 18.316 14.491 17.165 -99.200 -91.000 HIS 344 0.900 -5.140 -0.567 30.828 -99.200 -91.000 PHE 347 1.000 -15.042 -7.851 27.818 -99.200 -91.000 PHE 353 1.000 -13.334 2.446 35.625 -99.200 -91.000 TRP 364 1.040 -24.282 4.851 51.208 -99.200 -91.000 TRP6 364 1.020 -23.902 6.945 52.254 -99.200 -91.000 TYR 372 0.840 -16.045 -2.474 55.095 -99.200 -91.000 PHE 381 1.000 -11.386 -3.882 56.492 -99.200 -91.000 PHE 382 1.000 -7.257 -7.805 49.689 -99.200 -91.000 HIS 395 0.900 -17.275 -7.961 32.765 -99.200 -91.000 HIS 398 0.900 -19.044 -7.650 24.422 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g1uB1 ASP 3 HA 0.07 -0.07 0.16 -0.75 4.63 4.05 3g1uB1 ASP 3 HB2 0.03 -0.04 0.07 -0.04 2.71 2.73 3g1uB1 ASP 3 HB3 0.05 0.02 0.13 -0.04 2.70 2.86 3g1uB1 TYR 4 H -0.28 0.45 0.23 -0.55 8.29 8.13 3g1uB1 TYR 4 HA -1.23 0.04 0.34 -0.75 4.56 2.95 3g1uB1 TYR 4 HB2 -0.29 0.00 0.25 -0.04 3.06 2.98 3g1uB1 TYR 4 HB3 -0.25 0.23 0.19 -0.04 2.98 3.10 3g1uB1 TYR 4 HD2 -0.06 0.02 -0.36 -0.04 7.15 6.71 3g1uB1 TYR 4 HE2 -0.02 -0.05 -0.10 -0.04 6.85 6.64 3g1uB1 LYS 5 H -0.11 0.66 0.37 -0.55 8.42 8.78 3g1uB1 LYS 5 HA 0.18 0.09 0.47 -0.75 4.32 4.30 3g1uB1 LYS 5 HB2 0.53 0.12 -0.08 -0.04 1.87 2.40 3g1uB1 LYS 5 HB3 0.77 -0.11 0.10 -0.04 1.79 2.51 3g1uB1 LYS 5 HG2 -0.11 -0.01 -0.11 -0.04 1.46 1.20 3g1uB1 LYS 5 HG3 0.01 0.07 0.10 -0.04 1.46 1.59 3g1uB1 LYS 5 HD2 -0.02 0.05 -0.03 -0.04 1.69 1.64 3g1uB1 LYS 5 HD3 0.22 -0.08 -0.08 -0.04 1.68 1.69 3g1uB1 LYS 5 HE2 -0.73 -0.03 -0.08 -0.04 2.99 2.10 3g1uB1 LYS 5 HE3 -0.29 0.05 -0.02 -0.04 2.99 2.68 3g1uB1 VAL 6 H 0.20 0.29 0.10 -0.55 8.24 8.28 3g1uB1 VAL 6 HA 0.35 0.32 0.79 -0.75 4.13 4.84 3g1uB1 VAL 6 HB 0.11 -0.17 0.04 -0.04 2.12 2.06 3g1uB1 VAL 6 HG13 0.07 0.06 -0.31 -0.04 0.97 0.75 3g1uB1 VAL 6 HG23 0.07 -0.01 -0.28 -0.04 0.95 0.69 3g1uB1 LYS 7 H 0.19 0.10 0.17 -0.55 8.42 8.32 3g1uB1 LYS 7 HA -0.12 0.16 0.44 -0.75 4.32 4.06 3g1uB1 LYS 7 HB2 0.20 -0.02 0.15 -0.04 1.87 2.16 3g1uB1 LYS 7 HB3 0.13 -0.12 0.19 -0.04 1.79 1.94 3g1uB1 LYS 7 HG2 0.11 -0.02 0.01 -0.04 1.46 1.51 3g1uB1 LYS 7 HG3 0.05 0.02 -0.25 -0.04 1.46 1.24 3g1uB1 LYS 7 HD2 -0.08 0.03 0.08 -0.04 1.69 1.68 3g1uB1 LYS 7 HD3 0.07 0.04 0.02 -0.04 1.68 1.77 3g1uB1 LYS 7 HE2 0.07 -0.00 0.01 -0.04 2.99 3.02 3g1uB1 LYS 7 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 3g1uB1 ASP 8 H 0.06 0.06 -0.08 -0.55 8.40 7.90 3g1uB1 ASP 8 HA 0.03 0.19 0.68 -0.75 4.63 4.77 3g1uB1 ASP 8 HB2 0.04 0.20 -0.20 -0.04 2.71 2.71 3g1uB1 ASP 8 HB3 0.07 -0.07 0.03 -0.04 2.70 2.69 3g1uB1 ILE 9 H 0.04 0.31 0.06 -0.55 8.25 8.11 3g1uB1 ILE 9 HA -0.02 0.05 0.28 -0.75 4.18 3.73 3g1uB1 ILE 9 HB 0.06 0.05 0.07 -0.04 1.89 2.02 3g1uB1 ILE 9 HG12 -0.01 0.10 -0.03 -0.04 1.49 1.52 3g1uB1 ILE 9 HG13 -0.05 -0.05 0.07 -0.04 1.21 1.14 3g1uB1 ILE 9 HG23 0.04 0.02 -0.08 -0.04 0.93 0.87 3g1uB1 ILE 9 HD13 -0.27 0.01 -0.05 -0.04 0.88 0.53 3g1uB1 SER 10 H 0.04 0.09 -0.32 -0.55 8.46 7.72 3g1uB1 SER 10 HA 0.03 0.15 0.47 -0.75 4.49 4.39 3g1uB1 SER 10 HB2 0.04 0.05 0.10 -0.04 3.95 4.10 3g1uB1 SER 10 HB3 0.03 0.04 0.07 -0.04 3.93 4.03 3g1uB1 LEU 11 H 0.06 0.48 -0.33 -0.55 8.37 8.04 3g1uB1 LEU 11 HA 0.21 0.11 0.59 -0.75 4.35 4.51 3g1uB1 LEU 11 HB2 0.06 0.16 0.00 -0.04 1.64 1.82 3g1uB1 LEU 11 HB3 0.15 -0.14 0.11 -0.04 1.64 1.71 3g1uB1 LEU 11 HG 0.12 0.02 -0.01 -0.04 1.64 1.72 3g1uB1 LEU 11 HD13 0.13 -0.02 -0.07 -0.04 0.93 0.92 3g1uB1 LEU 11 HD23 0.31 0.02 -0.04 -0.04 0.89 1.14 3g1uB1 ALA 12 H 0.03 0.46 -0.48 -0.55 8.40 7.87 3g1uB1 ALA 12 HA -0.03 -0.00 0.26 -0.75 4.34 3.81 3g1uB1 ALA 12 HB3 -0.03 0.06 -0.05 -0.04 1.41 1.35 3g1uB1 GLU 13 H 0.07 0.24 -0.20 -0.55 8.60 8.17 3g1uB1 GLU 13 HA 0.04 0.12 0.37 -0.75 4.29 4.07 3g1uB1 GLU 13 HB2 0.09 0.01 0.09 -0.04 2.09 2.23 3g1uB1 GLU 13 HB3 0.07 0.03 0.01 -0.04 1.99 2.05 3g1uB1 GLU 13 HG2 0.03 0.04 0.02 -0.04 2.34 2.40 3g1uB1 GLU 13 HG3 0.03 0.04 0.01 -0.04 2.34 2.38 3g1uB1 TRP 14 H 0.26 0.15 -0.17 -0.55 7.97 7.67 3g1uB1 TRP 14 HA 0.00 0.08 0.50 -0.75 4.62 4.45 3g1uB1 TRP 14 HB2 0.01 0.04 0.11 -0.04 3.23 3.34 3g1uB1 TRP 14 HB3 0.01 0.10 0.17 -0.04 3.23 3.47 3g1uB1 TRP 14 HD1 0.01 -0.03 0.07 -0.04 7.22 7.23 3g1uB1 TRP 14 HE1 0.02 0.02 -0.03 -0.04 10.20 10.17 3g1uB1 TRP 14 HE3 0.02 0.01 0.04 -0.04 7.59 7.62 3g1uB1 TRP 14 HZ2 0.02 0.04 -0.01 -0.04 7.44 7.45 3g1uB1 TRP 14 HZ3 0.03 0.00 0.01 -0.04 7.13 7.13 3g1uB1 TRP 14 HH2 0.03 0.05 0.00 -0.04 7.19 7.22 3g1uB1 GLY 15 H -0.03 0.56 -0.06 -0.55 8.43 8.36 3g1uB1 GLY 15 HA2 -0.41 -0.12 0.24 -0.51 4.01 3.21 3g1uB1 GLY 15 HA3 -0.20 0.32 0.16 -0.51 4.01 3.77 3g1uB1 ARG 16 H -0.01 0.52 -0.30 -0.55 8.46 8.13 3g1uB1 ARG 16 HA -0.04 0.01 0.44 -0.75 4.34 3.99 3g1uB1 ARG 16 HB2 -0.02 0.06 0.10 -0.04 1.90 2.00 3g1uB1 ARG 16 HB3 0.02 0.11 0.16 -0.04 1.80 2.05 3g1uB1 ARG 16 HG2 -0.00 0.03 -0.02 -0.04 1.67 1.64 3g1uB1 ARG 16 HG3 0.01 -0.02 -0.19 -0.04 1.67 1.43 3g1uB1 ARG 16 HD2 -0.01 0.04 -0.02 -0.04 3.22 3.18 3g1uB1 ARG 16 HD3 -0.02 -0.12 0.07 -0.04 3.22 3.11 3g1uB1 LYS 17 H 0.07 0.44 -0.09 -0.55 8.42 8.29 3g1uB1 LYS 17 HA 0.05 0.06 0.54 -0.75 4.32 4.21 3g1uB1 LYS 17 HB2 0.19 0.10 0.19 -0.04 1.87 2.31 3g1uB1 LYS 17 HB3 0.11 -0.03 0.04 -0.04 1.79 1.86 3g1uB1 LYS 17 HG2 0.06 -0.01 0.04 -0.04 1.46 1.51 3g1uB1 LYS 17 HG3 0.08 0.10 0.10 -0.04 1.46 1.70 3g1uB1 LYS 17 HD2 0.17 -0.03 0.04 -0.04 1.69 1.83 3g1uB1 LYS 17 HD3 0.09 -0.02 0.01 -0.04 1.68 1.72 3g1uB1 LYS 17 HE2 0.05 0.01 -0.02 -0.04 2.99 2.99 3g1uB1 LYS 17 HE3 0.07 0.02 -0.07 -0.04 2.99 2.97 3g1uB1 ALA 18 H 0.03 0.52 -0.09 -0.55 8.40 8.32 3g1uB1 ALA 18 HA 0.05 0.03 0.44 -0.75 4.34 4.11 3g1uB1 ALA 18 HB3 -0.12 0.01 0.07 -0.04 1.41 1.34 3g1uB1 ILE 19 H -0.05 0.63 -0.15 -0.55 8.25 8.13 3g1uB1 ILE 19 HA -0.03 -0.07 0.42 -0.75 4.18 3.75 3g1uB1 ILE 19 HB -0.04 0.14 0.15 -0.04 1.89 2.11 3g1uB1 ILE 19 HG12 -0.07 -0.05 0.03 -0.04 1.49 1.36 3g1uB1 ILE 19 HG13 -0.08 -0.02 0.06 -0.04 1.21 1.12 3g1uB1 ILE 19 HG23 -0.04 -0.00 -0.16 -0.04 0.93 0.68 3g1uB1 ILE 19 HD13 -0.09 -0.00 -0.14 -0.04 0.88 0.60 3g1uB1 GLU 20 H 0.00 0.59 -0.15 -0.55 8.60 8.50 3g1uB1 GLU 20 HA 0.00 0.00 0.43 -0.75 4.29 3.97 3g1uB1 GLU 20 HB2 0.01 0.11 0.16 -0.04 2.09 2.32 3g1uB1 GLU 20 HB3 0.02 0.10 0.15 -0.04 1.99 2.22 3g1uB1 GLU 20 HG2 0.02 -0.03 -0.05 -0.04 2.34 2.23 3g1uB1 GLU 20 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 3g1uB1 LEU 21 H 0.03 0.50 -0.18 -0.55 8.37 8.16 3g1uB1 LEU 21 HA 0.04 0.06 0.51 -0.75 4.35 4.21 3g1uB1 LEU 21 HB2 0.04 0.08 0.14 -0.04 1.64 1.87 3g1uB1 LEU 21 HB3 0.05 -0.06 0.02 -0.04 1.64 1.60 3g1uB1 LEU 21 HG 0.05 0.20 0.05 -0.04 1.64 1.90 3g1uB1 LEU 21 HD13 0.07 -0.03 -0.02 -0.04 0.93 0.91 3g1uB1 LEU 21 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 3g1uB1 ALA 22 H 0.02 0.46 -0.19 -0.55 8.40 8.14 3g1uB1 ALA 22 HA 0.04 -0.05 0.42 -0.75 4.34 3.99 3g1uB1 ALA 22 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 3g1uB1 GLU 23 H 0.01 0.66 -0.04 -0.55 8.60 8.68 3g1uB1 GLU 23 HA 0.01 -0.05 0.35 -0.75 4.29 3.85 3g1uB1 GLU 23 HB2 0.01 0.19 0.13 -0.04 2.09 2.38 3g1uB1 GLU 23 HB3 0.00 -0.02 -0.01 -0.04 1.99 1.93 3g1uB1 GLU 23 HG2 -0.01 -0.07 0.02 -0.04 2.34 2.24 3g1uB1 GLU 23 HG3 -0.00 0.16 0.05 -0.04 2.34 2.51 3g1uB1 ASN 24 H 0.02 0.36 -0.40 -0.55 8.53 7.97 3g1uB1 ASN 24 HA 0.02 0.03 0.37 -0.75 4.76 4.42 3g1uB1 ASN 24 HB2 0.04 0.17 0.11 -0.04 2.88 3.16 3g1uB1 ASN 24 HB3 0.07 -0.03 0.01 -0.04 2.79 2.80 3g1uB1 ASN 24 HD21 0.02 -0.04 -0.00 -0.04 7.03 6.97 3g1uB1 ASN 24 HD22 0.03 0.17 0.05 -0.04 7.74 7.94 3g1uB1 GLU 25 H 0.02 0.57 -0.40 -0.55 8.60 8.24 3g1uB1 GLU 25 HA -0.21 0.15 0.77 -0.75 4.29 4.24 3g1uB1 GLU 25 HB2 0.05 0.10 0.11 -0.04 2.09 2.31 3g1uB1 GLU 25 HB3 0.11 -0.26 0.11 -0.04 1.99 1.91 3g1uB1 GLU 25 HG2 0.07 0.15 -0.06 -0.04 2.34 2.45 3g1uB1 GLU 25 HG3 0.08 -0.12 0.02 -0.04 2.34 2.27 3g1uB1 MET 26 H -0.01 0.56 -0.31 -0.55 8.47 8.16 3g1uB1 MET 26 HA 0.04 0.12 0.84 -0.75 4.52 4.76 3g1uB1 MET 26 HB2 0.03 0.10 0.11 -0.04 2.15 2.34 3g1uB1 MET 26 HB3 0.05 -0.18 0.12 -0.04 2.03 1.98 3g1uB1 MET 26 HG2 0.05 0.15 -0.22 -0.04 2.63 2.57 3g1uB1 MET 26 HG3 0.05 0.13 -0.40 -0.04 2.56 2.30 3g1uB1 MET 26 HE3 0.13 0.01 -0.14 -0.04 2.10 2.06 3g1uB1 PRO 27 HA -0.05 0.09 0.39 -0.51 4.44 4.35 3g1uB1 PRO 27 HB2 -0.12 0.20 0.03 -0.04 2.28 2.34 3g1uB1 PRO 27 HB3 -0.03 0.06 0.10 -0.04 2.02 2.11 3g1uB1 PRO 27 HG2 -0.34 -0.02 0.00 -0.04 2.03 1.64 3g1uB1 PRO 27 HG3 0.09 0.04 0.07 -0.04 2.03 2.19 3g1uB1 PRO 27 HD2 0.06 0.17 -0.09 -0.04 3.68 3.78 3g1uB1 PRO 27 HD3 -0.11 0.20 -0.27 -0.04 3.65 3.43 3g1uB1 GLY 28 H -0.36 0.12 -0.28 -0.55 8.43 7.36 3g1uB1 GLY 28 HA2 -0.19 0.12 0.40 -0.51 4.01 3.83 3g1uB1 GLY 28 HA3 -0.10 0.06 0.22 -0.51 4.01 3.68 3g1uB1 LEU 29 H 0.01 0.15 -0.17 -0.55 8.37 7.82 3g1uB1 LEU 29 HA 0.04 0.07 0.35 -0.75 4.35 4.06 3g1uB1 LEU 29 HB2 0.04 0.10 0.08 -0.04 1.64 1.82 3g1uB1 LEU 29 HB3 0.03 0.07 -0.09 -0.04 1.64 1.61 3g1uB1 LEU 29 HG 0.12 -0.06 -0.08 -0.04 1.64 1.59 3g1uB1 LEU 29 HD13 0.14 -0.00 -0.23 -0.04 0.93 0.79 3g1uB1 LEU 29 HD23 0.07 0.02 -0.22 -0.04 0.89 0.71 3g1uB1 MET 30 H -0.01 0.41 -0.09 -0.55 8.47 8.24 3g1uB1 MET 30 HA -0.00 0.05 0.48 -0.75 4.52 4.30 3g1uB1 MET 30 HB2 -0.02 0.06 0.06 -0.04 2.15 2.21 3g1uB1 MET 30 HB3 -0.01 -0.01 0.03 -0.04 2.03 2.00 3g1uB1 MET 30 HG2 -0.00 0.18 0.08 -0.04 2.63 2.84 3g1uB1 MET 30 HG3 -0.00 0.04 -0.07 -0.04 2.56 2.49 3g1uB1 MET 30 HE3 -0.00 0.01 -0.03 -0.04 2.10 2.04 3g1uB1 GLU 31 H -0.03 0.56 -0.23 -0.55 8.60 8.35 3g1uB1 GLU 31 HA -0.03 0.02 0.59 -0.75 4.29 4.12 3g1uB1 GLU 31 HB2 -0.05 0.18 0.20 -0.04 2.09 2.38 3g1uB1 GLU 31 HB3 -0.04 -0.04 -0.02 -0.04 1.99 1.85 3g1uB1 GLU 31 HG2 -0.04 0.06 0.06 -0.04 2.34 2.38 3g1uB1 GLU 31 HG3 -0.04 -0.02 0.04 -0.04 2.34 2.28 3g1uB1 LEU 32 H 0.02 0.40 -0.19 -0.55 8.37 8.05 3g1uB1 LEU 32 HA 0.08 0.04 0.51 -0.75 4.35 4.23 3g1uB1 LEU 32 HB2 0.08 0.15 0.15 -0.04 1.64 1.98 3g1uB1 LEU 32 HB3 0.20 -0.01 -0.03 -0.04 1.64 1.76 3g1uB1 LEU 32 HG 0.08 0.21 0.06 -0.04 1.64 1.95 3g1uB1 LEU 32 HD13 0.09 -0.01 -0.00 -0.04 0.93 0.97 3g1uB1 LEU 32 HD23 0.23 -0.02 -0.04 -0.04 0.89 1.02 3g1uB1 ARG 33 H 0.03 0.39 -0.19 -0.55 8.46 8.14 3g1uB1 ARG 33 HA 0.05 0.10 0.35 -0.75 4.34 4.09 3g1uB1 ARG 33 HB2 0.01 0.12 0.16 -0.04 1.90 2.15 3g1uB1 ARG 33 HB3 0.01 0.01 0.01 -0.04 1.80 1.78 3g1uB1 ARG 33 HG2 0.01 0.06 0.05 -0.04 1.67 1.74 3g1uB1 ARG 33 HG3 0.01 0.12 0.07 -0.04 1.67 1.83 3g1uB1 ARG 33 HD2 -0.00 -0.03 -0.00 -0.04 3.22 3.15 3g1uB1 ARG 33 HD3 -0.01 0.03 -0.04 -0.04 3.22 3.16 3g1uB1 ARG 34 H -0.01 0.36 -0.16 -0.55 8.46 8.10 3g1uB1 ARG 34 HA -0.01 0.00 0.42 -0.75 4.34 3.99 3g1uB1 ARG 34 HB2 -0.02 0.00 0.13 -0.04 1.90 1.97 3g1uB1 ARG 34 HB3 -0.04 0.00 0.15 -0.04 1.80 1.87 3g1uB1 ARG 34 HG2 -0.03 0.03 -0.09 -0.04 1.67 1.53 3g1uB1 ARG 34 HG3 -0.02 0.00 0.03 -0.04 1.67 1.64 3g1uB1 ARG 34 HD2 -0.03 -0.04 -0.03 -0.04 3.22 3.09 3g1uB1 ARG 34 HD3 -0.03 -0.03 0.00 -0.04 3.22 3.13 3g1uB1 GLU 35 H -0.09 0.52 -0.16 -0.55 8.60 8.33 3g1uB1 GLU 35 HA -0.15 0.04 0.40 -0.75 4.29 3.82 3g1uB1 GLU 35 HB2 -0.21 -0.01 0.12 -0.04 2.09 1.95 3g1uB1 GLU 35 HB3 -0.43 0.04 0.16 -0.04 1.99 1.72 3g1uB1 GLU 35 HG2 -0.81 0.03 -0.16 -0.04 2.34 1.36 3g1uB1 GLU 35 HG3 -0.28 -0.04 0.04 -0.04 2.34 2.02 3g1uB1 TYR 36 H -0.00 0.58 -0.09 -0.55 8.29 8.23 3g1uB1 TYR 36 HA 0.01 0.13 0.80 -0.75 4.56 4.74 3g1uB1 TYR 36 HB2 0.01 0.13 0.01 -0.04 3.06 3.17 3g1uB1 TYR 36 HB3 0.01 -0.03 0.07 -0.04 2.98 2.99 3g1uB1 TYR 36 HD2 0.01 0.03 -0.00 -0.04 7.15 7.15 3g1uB1 TYR 36 HE2 0.02 -0.03 -0.04 -0.04 6.85 6.75 3g1uB1 GLY 37 H 0.05 0.37 -0.13 -0.55 8.43 8.18 3g1uB1 GLY 37 HA2 0.05 0.11 0.46 -0.51 4.01 4.11 3g1uB1 GLY 37 HA3 0.03 0.06 0.37 -0.51 4.01 3.96 3g1uB1 PRO 38 HA 0.02 0.03 0.33 -0.51 4.44 4.32 3g1uB1 PRO 38 HB2 0.02 0.03 0.01 -0.04 2.28 2.30 3g1uB1 PRO 38 HB3 0.01 -0.03 0.06 -0.04 2.02 2.03 3g1uB1 PRO 38 HG2 -0.00 0.05 0.06 -0.04 2.03 2.09 3g1uB1 PRO 38 HG3 0.01 -0.02 0.07 -0.04 2.03 2.04 3g1uB1 PRO 38 HD2 0.01 0.17 -0.22 -0.04 3.68 3.59 3g1uB1 PRO 38 HD3 0.01 0.11 0.12 -0.04 3.65 3.84 3g1uB1 SER 39 H 0.08 0.15 -0.35 -0.55 8.46 7.80 3g1uB1 SER 39 HA 0.05 0.09 0.52 -0.75 4.49 4.40 3g1uB1 SER 39 HB2 0.09 -0.03 0.11 -0.04 3.95 4.07 3g1uB1 SER 39 HB3 0.08 -0.07 0.05 -0.04 3.93 3.96 3g1uB1 GLN 40 H 0.07 0.46 -0.16 -0.55 8.47 8.28 3g1uB1 GLN 40 HA 0.03 0.10 0.38 -0.75 4.36 4.12 3g1uB1 GLN 40 HB2 0.04 0.03 -0.17 -0.04 2.15 2.00 3g1uB1 GLN 40 HB3 0.02 -0.13 0.19 -0.04 2.02 2.06 3g1uB1 GLN 40 HG2 0.03 0.18 -0.06 -0.04 2.40 2.51 3g1uB1 GLN 40 HG3 0.02 -0.12 -0.02 -0.04 2.39 2.24 3g1uB1 GLN 40 HE21 0.01 0.33 0.17 -0.04 6.97 7.44 3g1uB1 GLN 40 HE22 0.03 0.73 0.29 -0.04 7.69 8.71 3g1uB1 PRO 41 HA 0.08 0.13 0.15 -0.51 4.44 4.29 3g1uB1 PRO 41 HB2 -0.05 -0.05 0.04 -0.04 2.28 2.18 3g1uB1 PRO 41 HB3 -0.03 -0.01 0.06 -0.04 2.02 2.00 3g1uB1 PRO 41 HG2 -0.13 -0.03 -0.02 -0.04 2.03 1.81 3g1uB1 PRO 41 HG3 -0.29 -0.05 0.02 -0.04 2.03 1.67 3g1uB1 PRO 41 HD2 0.02 0.10 0.15 -0.04 3.68 3.91 3g1uB1 PRO 41 HD3 0.10 0.21 0.09 -0.04 3.65 4.01 3g1uB1 LEU 42 H -0.04 0.51 -0.41 -0.55 8.37 7.88 3g1uB1 LEU 42 HA -0.31 0.17 0.80 -0.75 4.35 4.25 3g1uB1 LEU 42 HB2 -0.13 0.06 -0.33 -0.04 1.64 1.19 3g1uB1 LEU 42 HB3 -0.30 -0.11 -0.04 -0.04 1.64 1.16 3g1uB1 LEU 42 HG -0.10 -0.02 -0.25 -0.04 1.64 1.24 3g1uB1 LEU 42 HD13 -0.09 -0.02 -0.09 -0.04 0.93 0.70 3g1uB1 LEU 42 HD23 -0.13 0.01 -0.25 -0.04 0.89 0.48 3g1uB1 LYS 43 H 0.00 0.58 -0.01 -0.55 8.42 8.44 3g1uB1 LYS 43 HA -0.05 0.11 0.48 -0.75 4.32 4.11 3g1uB1 LYS 43 HB2 0.03 0.05 0.20 -0.04 1.87 2.11 3g1uB1 LYS 43 HB3 0.09 0.05 0.17 -0.04 1.79 2.05 3g1uB1 LYS 43 HG2 0.07 -0.04 -0.18 -0.04 1.46 1.27 3g1uB1 LYS 43 HG3 0.03 -0.03 0.05 -0.04 1.46 1.46 3g1uB1 LYS 43 HD2 0.04 0.05 0.04 -0.04 1.69 1.77 3g1uB1 LYS 43 HD3 0.06 -0.01 0.01 -0.04 1.68 1.69 3g1uB1 LYS 43 HE2 0.03 -0.01 0.00 -0.04 2.99 2.97 3g1uB1 LYS 43 HE3 0.03 -0.02 0.00 -0.04 2.99 2.96 3g1uB1 GLY 44 H -0.08 0.20 0.18 -0.55 8.43 8.19 3g1uB1 GLY 44 HA2 0.03 -0.07 0.33 -0.51 4.01 3.79 3g1uB1 GLY 44 HA3 0.24 0.14 0.65 -0.51 4.01 4.53 3g1uB1 ALA 45 H -0.81 0.70 -0.36 -0.55 8.40 7.39 3g1uB1 ALA 45 HA -1.53 0.02 0.47 -0.75 4.34 2.55 3g1uB1 ALA 45 HB3 -1.15 -0.01 0.02 -0.04 1.41 0.22 3g1uB1 LYS 46 H -0.36 0.12 0.13 -0.55 8.42 7.76 3g1uB1 LYS 46 HA -0.20 0.27 0.92 -0.75 4.32 4.56 3g1uB1 LYS 46 HB2 -0.52 -0.12 0.27 -0.04 1.87 1.46 3g1uB1 LYS 46 HB3 -1.37 0.03 0.02 -0.04 1.79 0.42 3g1uB1 LYS 46 HG2 -0.08 -0.05 -0.06 -0.04 1.46 1.22 3g1uB1 LYS 46 HG3 -0.18 0.16 -0.30 -0.04 1.46 1.09 3g1uB1 LYS 46 HD2 -0.20 0.09 0.02 -0.04 1.69 1.56 3g1uB1 LYS 46 HD3 -0.15 -0.02 -0.07 -0.04 1.68 1.40 3g1uB1 LYS 46 HE2 0.02 -0.10 -0.10 -0.04 2.99 2.77 3g1uB1 LYS 46 HE3 0.00 0.08 -0.04 -0.04 2.99 2.99 3g1uB1 ILE 47 H -0.02 0.75 0.21 -0.55 8.25 8.65 3g1uB1 ILE 47 HA -0.11 0.13 0.53 -0.75 4.18 3.98 3g1uB1 ILE 47 HB 0.09 0.01 0.02 -0.04 1.89 1.97 3g1uB1 ILE 47 HG12 -0.09 -0.03 -0.20 -0.04 1.49 1.13 3g1uB1 ILE 47 HG13 -0.15 0.00 -0.23 -0.04 1.21 0.79 3g1uB1 ILE 47 HG23 -0.00 -0.05 -0.37 -0.04 0.93 0.47 3g1uB1 ILE 47 HD13 -0.05 -0.00 -0.16 -0.04 0.88 0.63 3g1uB1 ALA 48 H -0.09 0.53 0.44 -0.55 8.40 8.73 3g1uB1 ALA 48 HA 0.07 0.29 1.02 -0.75 4.34 4.97 3g1uB1 ALA 48 HB3 -0.07 0.01 0.14 -0.04 1.41 1.45 3g1uB1 GLY 49 H -0.36 0.81 0.35 -0.55 8.43 8.68 3g1uB1 GLY 49 HA2 -0.84 0.17 0.98 -0.51 4.01 3.81 3g1uB1 GLY 49 HA3 -2.41 -0.02 0.26 -0.51 4.01 1.33 3g1uB1 CYS 50 H -0.61 0.61 0.23 -0.55 8.50 8.18 3g1uB1 CYS 50 HA -0.50 0.32 0.78 -0.75 4.58 4.42 3g1uB1 CYS 50 HB2 -0.31 0.16 -0.11 -0.04 2.97 2.67 3g1uB1 CYS 50 HB3 -0.24 -0.20 0.21 -0.04 2.97 2.69 3g1uB1 LEU 51 H -0.20 0.77 0.11 -0.55 8.37 8.51 3g1uB1 LEU 51 HA -0.13 -0.06 0.69 -0.75 4.35 4.09 3g1uB1 LEU 51 HB2 -0.01 0.06 -0.49 -0.04 1.64 1.16 3g1uB1 LEU 51 HB3 0.48 0.09 -0.13 -0.04 1.64 2.04 3g1uB1 LEU 51 HG 0.10 -0.10 0.02 -0.04 1.64 1.62 3g1uB1 LEU 51 HD13 0.19 0.02 -0.14 -0.04 0.93 0.95 3g1uB1 LEU 51 HD23 0.38 -0.02 -0.11 -0.04 0.89 1.10 3g1uB1 HIS 52 H -0.53 0.10 0.12 -0.55 8.41 7.56 3g1uB1 HIS 52 HA 0.13 -0.15 0.32 -0.75 4.63 4.19 3g1uB1 HIS 52 HB2 0.14 0.02 0.05 -0.04 3.26 3.42 3g1uB1 HIS 52 HB3 0.09 0.15 -0.14 -0.04 3.20 3.26 3g1uB1 HIS 52 HD2 0.10 0.03 0.03 -0.04 6.97 7.08 3g1uB1 HIS 52 HE1 -0.01 0.07 -0.07 -0.04 7.75 7.70 3g1uB1 MET 53 H 0.20 0.01 -0.01 -0.55 8.47 8.12 3g1uB1 MET 53 HA 0.12 0.21 0.28 -0.75 4.52 4.38 3g1uB1 MET 53 HB2 0.21 0.06 -0.09 -0.04 2.15 2.29 3g1uB1 MET 53 HB3 0.12 -0.15 0.08 -0.04 2.03 2.04 3g1uB1 MET 53 HG2 0.10 0.05 -0.15 -0.04 2.63 2.59 3g1uB1 MET 53 HG3 0.03 -0.10 -0.15 -0.04 2.56 2.30 3g1uB1 MET 53 HE3 -0.13 -0.01 -0.44 -0.04 2.10 1.48 3g1uB1 THR 54 H 0.11 0.41 0.31 -0.55 8.28 8.56 3g1uB1 THR 54 HA 0.02 0.19 0.95 -0.75 4.39 4.80 3g1uB1 THR 54 HB 0.04 0.05 0.15 -0.04 4.32 4.52 3g1uB1 THR 54 HG23 0.10 0.07 -0.23 -0.04 1.22 1.11 3g1uB1 VAL 55 H -0.03 0.23 0.16 -0.55 8.24 8.04 3g1uB1 VAL 55 HA -0.07 0.12 0.48 -0.75 4.13 3.91 3g1uB1 VAL 55 HB -0.02 0.00 0.11 -0.04 2.12 2.17 3g1uB1 VAL 55 HG13 -0.02 0.03 -0.26 -0.04 0.97 0.69 3g1uB1 VAL 55 HG23 -0.12 0.02 0.03 -0.04 0.95 0.84 3g1uB1 GLN 56 H 0.05 0.12 -0.19 -0.55 8.47 7.91 3g1uB1 GLN 56 HA 0.09 0.14 0.37 -0.75 4.36 4.20 3g1uB1 GLN 56 HB2 0.16 -0.04 0.00 -0.04 2.15 2.23 3g1uB1 GLN 56 HB3 0.15 0.03 -0.08 -0.04 2.02 2.07 3g1uB1 GLN 56 HG2 0.02 0.11 -0.20 -0.04 2.40 2.29 3g1uB1 GLN 56 HG3 0.05 -0.01 -0.04 -0.04 2.39 2.35 3g1uB1 GLN 56 HE21 0.03 0.06 0.01 -0.04 6.97 7.03 3g1uB1 GLN 56 HE22 0.04 -0.07 -0.00 -0.04 7.69 7.62 3g1uB1 THR 57 H 0.14 0.03 -0.23 -0.55 8.28 7.67 3g1uB1 THR 57 HA -0.12 0.03 0.37 -0.75 4.39 3.92 3g1uB1 THR 57 HB 0.02 -0.13 0.19 -0.04 4.32 4.37 3g1uB1 THR 57 HG23 -0.23 0.04 -0.20 -0.04 1.22 0.79 3g1uB1 ALA 58 H -0.09 0.44 -0.32 -0.55 8.40 7.89 3g1uB1 ALA 58 HA -0.28 0.05 0.35 -0.75 4.34 3.70 3g1uB1 ALA 58 HB3 -0.12 0.06 0.02 -0.04 1.41 1.33 3g1uB1 VAL 59 H -0.05 0.33 -0.27 -0.55 8.24 7.70 3g1uB1 VAL 59 HA -0.06 0.09 0.46 -0.75 4.13 3.86 3g1uB1 VAL 59 HB 0.05 0.08 0.07 -0.04 2.12 2.28 3g1uB1 VAL 59 HG13 0.01 0.00 -0.10 -0.04 0.97 0.84 3g1uB1 VAL 59 HG23 -0.00 0.04 -0.01 -0.04 0.95 0.94 3g1uB1 LEU 60 H -0.12 0.30 -0.21 -0.55 8.37 7.80 3g1uB1 LEU 60 HA -0.12 0.04 0.43 -0.75 4.35 3.94 3g1uB1 LEU 60 HB2 -0.51 -0.07 0.03 -0.04 1.64 1.05 3g1uB1 LEU 60 HB3 -0.54 0.10 0.14 -0.04 1.64 1.30 3g1uB1 LEU 60 HG -0.32 0.07 -0.36 -0.04 1.64 0.99 3g1uB1 LEU 60 HD13 -0.13 -0.00 -0.05 -0.04 0.93 0.71 3g1uB1 LEU 60 HD23 -0.77 -0.03 -0.09 -0.04 0.89 -0.05 3g1uB1 ILE 61 H -0.45 0.68 -0.08 -0.55 8.25 7.85 3g1uB1 ILE 61 HA -0.46 0.00 0.30 -0.75 4.18 3.27 3g1uB1 ILE 61 HB -0.44 0.07 0.09 -0.04 1.89 1.57 3g1uB1 ILE 61 HG12 -1.81 -0.00 -0.10 -0.04 1.49 -0.46 3g1uB1 ILE 61 HG13 -1.34 0.04 -0.05 -0.04 1.21 -0.17 3g1uB1 ILE 61 HG23 -0.30 0.01 -0.22 -0.04 0.93 0.38 3g1uB1 ILE 61 HD13 -1.11 -0.02 -0.21 -0.04 0.88 -0.51 3g1uB1 GLU 62 H -0.19 0.52 -0.24 -0.55 8.60 8.15 3g1uB1 GLU 62 HA -0.10 0.07 0.40 -0.75 4.29 3.90 3g1uB1 GLU 62 HB2 -0.08 0.03 0.07 -0.04 2.09 2.07 3g1uB1 GLU 62 HB3 -0.07 -0.01 0.04 -0.04 1.99 1.91 3g1uB1 GLU 62 HG2 -0.11 -0.01 -0.06 -0.04 2.34 2.12 3g1uB1 GLU 62 HG3 -0.14 0.22 0.05 -0.04 2.34 2.43 3g1uB1 THR 63 H -0.09 0.41 -0.31 -0.55 8.28 7.74 3g1uB1 THR 63 HA -0.03 0.05 0.49 -0.75 4.39 4.15 3g1uB1 THR 63 HB -0.05 0.05 0.14 -0.04 4.32 4.42 3g1uB1 THR 63 HG23 0.01 -0.02 -0.13 -0.04 1.22 1.04 3g1uB1 LEU 64 H -0.09 0.57 -0.09 -0.55 8.37 8.21 3g1uB1 LEU 64 HA -0.05 0.01 0.37 -0.75 4.35 3.93 3g1uB1 LEU 64 HB2 -0.07 0.13 0.05 -0.04 1.64 1.71 3g1uB1 LEU 64 HB3 -0.03 -0.02 -0.11 -0.04 1.64 1.44 3g1uB1 LEU 64 HG -0.06 0.08 -0.02 -0.04 1.64 1.59 3g1uB1 LEU 64 HD13 0.06 -0.03 -0.18 -0.04 0.93 0.73 3g1uB1 LEU 64 HD23 -0.02 -0.02 -0.10 -0.04 0.89 0.72 3g1uB1 LYS 65 H -0.07 0.52 -0.18 -0.55 8.42 8.13 3g1uB1 LYS 65 HA -0.04 0.23 0.49 -0.75 4.32 4.25 3g1uB1 LYS 65 HB2 -0.06 -0.01 0.03 -0.04 1.87 1.79 3g1uB1 LYS 65 HB3 -0.06 -0.00 0.06 -0.04 1.79 1.75 3g1uB1 LYS 65 HG2 -0.03 -0.02 -0.14 -0.04 1.46 1.23 3g1uB1 LYS 65 HG3 -0.02 0.17 0.05 -0.04 1.46 1.61 3g1uB1 LYS 65 HD2 -0.03 0.03 -0.05 -0.04 1.69 1.60 3g1uB1 LYS 65 HD3 -0.04 -0.05 -0.06 -0.04 1.68 1.49 3g1uB1 LYS 65 HE2 -0.06 -0.05 -0.05 -0.04 2.99 2.79 3g1uB1 LYS 65 HE3 -0.04 0.01 -0.08 -0.04 2.99 2.84 3g1uB1 ALA 66 H -0.04 0.56 -0.18 -0.55 8.40 8.20 3g1uB1 ALA 66 HA -0.01 0.02 0.44 -0.75 4.34 4.03 3g1uB1 ALA 66 HB3 -0.01 -0.00 0.12 -0.04 1.41 1.48 3g1uB1 LEU 67 H -0.02 0.26 -0.59 -0.55 8.37 7.47 3g1uB1 LEU 67 HA 0.02 0.21 0.71 -0.75 4.35 4.54 3g1uB1 LEU 67 HB2 -0.04 0.04 0.01 -0.04 1.64 1.61 3g1uB1 LEU 67 HB3 -0.02 -0.11 0.07 -0.04 1.64 1.54 3g1uB1 LEU 67 HG 0.01 0.29 -0.09 -0.04 1.64 1.81 3g1uB1 LEU 67 HD13 -0.01 -0.04 -0.13 -0.04 0.93 0.70 3g1uB1 LEU 67 HD23 0.11 0.01 -0.37 -0.04 0.89 0.60 3g1uB1 GLY 68 H -0.03 0.48 -0.36 -0.55 8.43 7.97 3g1uB1 GLY 68 HA2 -0.03 0.05 0.20 -0.51 4.01 3.72 3g1uB1 GLY 68 HA3 -0.04 0.05 0.53 -0.51 4.01 4.05 3g1uB1 ALA 69 H -0.08 0.32 -0.06 -0.55 8.40 8.03 3g1uB1 ALA 69 HA -0.19 0.24 0.42 -0.75 4.34 4.05 3g1uB1 ALA 69 HB3 -0.09 -0.06 -0.21 -0.04 1.41 1.01 3g1uB1 GLU 70 H -0.08 0.63 0.33 -0.55 8.60 8.93 3g1uB1 GLU 70 HA 0.05 0.14 0.80 -0.75 4.29 4.52 3g1uB1 GLU 70 HB2 0.03 0.14 0.24 -0.04 2.09 2.47 3g1uB1 GLU 70 HB3 0.30 -0.03 -0.05 -0.04 1.99 2.16 3g1uB1 GLU 70 HG2 0.07 0.02 0.09 -0.04 2.34 2.48 3g1uB1 GLU 70 HG3 0.03 0.06 0.01 -0.04 2.34 2.40 3g1uB1 LEU 71 H 0.10 0.27 0.15 -0.55 8.37 8.34 3g1uB1 LEU 71 HA 0.29 0.33 1.02 -0.75 4.35 5.24 3g1uB1 LEU 71 HB2 0.10 -0.01 -0.05 -0.04 1.64 1.64 3g1uB1 LEU 71 HB3 0.36 -0.04 -0.11 -0.04 1.64 1.81 3g1uB1 LEU 71 HG 0.08 -0.04 -0.68 -0.04 1.64 0.96 3g1uB1 LEU 71 HD13 -0.04 -0.02 -0.14 -0.04 0.93 0.68 3g1uB1 LEU 71 HD23 0.27 -0.02 -0.16 -0.04 0.89 0.93 3g1uB1 ARG 72 H 0.25 0.53 0.38 -0.55 8.46 9.07 3g1uB1 ARG 72 HA 0.09 0.32 0.65 -0.75 4.34 4.64 3g1uB1 ARG 72 HB2 -0.17 0.04 0.20 -0.04 1.90 1.93 3g1uB1 ARG 72 HB3 -0.04 -0.01 0.04 -0.04 1.80 1.76 3g1uB1 ARG 72 HG2 -0.24 0.05 0.10 -0.04 1.67 1.53 3g1uB1 ARG 72 HG3 -0.80 -0.12 -0.43 -0.04 1.67 0.27 3g1uB1 ARG 72 HD2 -1.05 -0.07 -0.33 -0.04 3.22 1.73 3g1uB1 ARG 72 HD3 -1.25 0.02 -0.14 -0.04 3.22 1.80 3g1uB1 TRP 73 H 0.29 0.68 0.33 -0.55 7.97 8.72 3g1uB1 TRP 73 HA -0.01 0.27 1.05 -0.75 4.62 5.18 3g1uB1 TRP 73 HB2 -0.02 0.05 -0.14 -0.04 3.23 3.07 3g1uB1 TRP 73 HB3 -0.01 -0.13 -0.04 -0.04 3.23 3.00 3g1uB1 TRP 73 HD1 -0.02 -0.13 -0.27 -0.04 7.22 6.76 3g1uB1 TRP 73 HE1 -0.05 0.15 -0.08 -0.04 10.20 10.18 3g1uB1 TRP 73 HE3 -0.04 0.09 -0.23 -0.04 7.59 7.37 3g1uB1 TRP 73 HZ2 -0.16 -0.11 -0.17 -0.04 7.44 6.96 3g1uB1 TRP 73 HZ3 -0.07 0.07 -0.17 -0.04 7.13 6.92 3g1uB1 TRP 73 HH2 -0.15 -0.02 -0.16 -0.04 7.19 6.82 3g1uB1 SER 74 H -0.42 0.68 0.44 -0.55 8.46 8.62 3g1uB1 SER 74 HA 0.14 0.18 0.46 -0.75 4.49 4.51 3g1uB1 SER 74 HB2 -0.11 -0.02 0.14 -0.04 3.95 3.91 3g1uB1 SER 74 HB3 -0.09 0.22 -0.10 -0.04 3.93 3.92 3g1uB1 SER 75 H 0.01 0.28 0.18 -0.55 8.46 8.39 3g1uB1 SER 75 HA 0.10 0.14 0.42 -0.75 4.49 4.40 3g1uB1 SER 75 HB2 0.12 0.01 0.06 -0.04 3.95 4.10 3g1uB1 SER 75 HB3 0.05 0.15 0.11 -0.04 3.93 4.20 3g1uB1 CYS 76 H -0.09 -0.01 -0.09 -0.55 8.50 7.77 3g1uB1 CYS 76 HA 0.17 0.29 0.74 -0.75 4.58 5.02 3g1uB1 CYS 76 HB2 0.08 0.05 0.24 -0.04 2.97 3.30 3g1uB1 CYS 76 HB3 -0.08 0.12 -0.14 -0.04 2.97 2.82 3g1uB1 ASN 77 H 0.15 0.14 -0.27 -0.55 8.53 8.00 3g1uB1 ASN 77 HA -0.12 0.19 0.51 -0.75 4.76 4.58 3g1uB1 ASN 77 HB2 0.15 0.12 -0.14 -0.04 2.88 2.97 3g1uB1 ASN 77 HB3 0.20 -0.13 0.01 -0.04 2.79 2.82 3g1uB1 ASN 77 HD21 -0.06 -0.01 0.14 -0.04 7.03 7.06 3g1uB1 ASN 77 HD22 -0.15 0.19 0.21 -0.04 7.74 7.95 3g1uB1 ILE 78 H -0.28 0.22 0.13 -0.55 8.25 7.77 3g1uB1 ILE 78 HA -0.15 0.14 0.42 -0.75 4.18 3.83 3g1uB1 ILE 78 HB -0.49 0.25 0.12 -0.04 1.89 1.73 3g1uB1 ILE 78 HG12 -0.44 -0.10 0.11 -0.04 1.49 1.02 3g1uB1 ILE 78 HG13 -1.13 0.01 -0.05 -0.04 1.21 -0.00 3g1uB1 ILE 78 HG23 -0.31 -0.01 -0.14 -0.04 0.93 0.43 3g1uB1 ILE 78 HD13 -0.51 0.04 -0.01 -0.04 0.88 0.36 3g1uB1 PHE 79 H -0.02 -0.03 -0.23 -0.55 8.34 7.51 3g1uB1 PHE 79 HA 0.03 0.10 1.09 -0.75 4.62 5.09 3g1uB1 PHE 79 HB2 0.01 -0.08 0.01 -0.04 3.15 3.05 3g1uB1 PHE 79 HB3 0.03 0.19 0.16 -0.04 3.06 3.40 3g1uB1 PHE 79 HD2 0.03 0.00 0.07 -0.04 7.28 7.35 3g1uB1 PHE 79 HE2 0.05 0.06 -0.05 -0.04 7.38 7.40 3g1uB1 PHE 79 HZ 0.04 0.02 -0.06 -0.04 7.32 7.29 3g1uB1 SER 80 H 0.13 0.04 -0.22 -0.55 8.46 7.87 3g1uB1 SER 80 HA 0.09 0.47 0.33 -0.75 4.49 4.62 3g1uB1 SER 80 HB2 0.01 0.01 -0.04 -0.04 3.95 3.89 3g1uB1 SER 80 HB3 0.08 -0.05 -0.08 -0.04 3.93 3.84 3g1uB1 THR 81 H 0.11 0.06 -0.26 -0.55 8.28 7.64 3g1uB1 THR 81 HA 0.11 -0.00 0.22 -0.75 4.39 3.96 3g1uB1 THR 81 HB 0.11 -0.03 -0.49 -0.04 4.32 3.88 3g1uB1 THR 81 HG23 0.12 0.02 -0.40 -0.04 1.22 0.91 3g1uB1 GLN 82 H 0.04 0.66 0.23 -0.55 8.47 8.85 3g1uB1 GLN 82 HA 0.01 0.23 0.83 -0.75 4.36 4.68 3g1uB1 GLN 82 HB2 -0.04 -0.11 0.32 -0.04 2.15 2.28 3g1uB1 GLN 82 HB3 -0.12 -0.06 0.13 -0.04 2.02 1.94 3g1uB1 GLN 82 HG2 -0.00 0.16 0.04 -0.04 2.40 2.55 3g1uB1 GLN 82 HG3 0.02 0.18 -0.13 -0.04 2.39 2.42 3g1uB1 GLN 82 HE21 0.01 0.22 0.14 -0.04 6.97 7.30 3g1uB1 GLN 82 HE22 0.01 0.15 0.02 -0.04 7.69 7.83 3g1uB1 ASP 83 H 0.02 0.33 0.10 -0.55 8.40 8.30 3g1uB1 ASP 83 HA 0.06 0.04 0.22 -0.75 4.63 4.20 3g1uB1 ASP 83 HB2 0.07 0.10 0.13 -0.04 2.71 2.97 3g1uB1 ASP 83 HB3 0.09 -0.02 0.10 -0.04 2.70 2.82 3g1uB1 ASN 84 H -0.25 0.13 -0.17 -0.55 8.53 7.70 3g1uB1 ASN 84 HA -0.14 0.11 0.48 -0.75 4.76 4.46 3g1uB1 ASN 84 HB2 -0.65 0.04 0.08 -0.04 2.88 2.30 3g1uB1 ASN 84 HB3 -0.89 0.04 0.09 -0.04 2.79 1.99 3g1uB1 ASN 84 HD21 -0.97 0.03 -0.06 -0.04 7.03 5.99 3g1uB1 ASN 84 HD22 -2.48 0.03 -0.22 -0.04 7.74 5.03 3g1uB1 ALA 85 H -0.18 0.20 -0.27 -0.55 8.40 7.59 3g1uB1 ALA 85 HA -0.14 0.12 0.39 -0.75 4.34 3.96 3g1uB1 ALA 85 HB3 -0.10 0.06 -0.16 -0.04 1.41 1.17 3g1uB1 ALA 86 H -0.04 0.40 -0.09 -0.55 8.40 8.12 3g1uB1 ALA 86 HA -0.04 0.08 0.32 -0.75 4.34 3.94 3g1uB1 ALA 86 HB3 0.06 0.00 0.02 -0.04 1.41 1.45 3g1uB1 ALA 87 H -0.05 0.45 -0.25 -0.55 8.40 8.01 3g1uB1 ALA 87 HA -0.11 0.03 0.34 -0.75 4.34 3.85 3g1uB1 ALA 87 HB3 -0.03 0.02 -0.04 -0.04 1.41 1.32 3g1uB1 ALA 88 H -0.10 0.42 -0.21 -0.55 8.40 7.97 3g1uB1 ALA 88 HA -0.08 0.02 0.38 -0.75 4.34 3.91 3g1uB1 ALA 88 HB3 -0.08 0.01 0.03 -0.04 1.41 1.33 3g1uB1 ILE 89 H -0.12 0.34 -0.37 -0.55 8.25 7.56 3g1uB1 ILE 89 HA -0.12 0.08 0.55 -0.75 4.18 3.94 3g1uB1 ILE 89 HB -0.13 0.06 0.09 -0.04 1.89 1.86 3g1uB1 ILE 89 HG12 -0.14 0.03 -0.04 -0.04 1.49 1.30 3g1uB1 ILE 89 HG13 -0.21 -0.11 -0.10 -0.04 1.21 0.75 3g1uB1 ILE 89 HG23 -0.16 0.02 -0.22 -0.04 0.93 0.53 3g1uB1 ILE 89 HD13 -0.17 0.01 -0.04 -0.04 0.88 0.63 3g1uB1 ALA 90 H -0.18 0.60 0.05 -0.55 8.40 8.32 3g1uB1 ALA 90 HA -0.31 0.23 0.49 -0.75 4.34 4.00 3g1uB1 ALA 90 HB3 -0.67 -0.02 0.07 -0.04 1.41 0.75 3g1uB1 LYS 91 H -0.20 0.53 -0.25 -0.55 8.42 7.94 3g1uB1 LYS 91 HA -0.15 0.00 0.33 -0.75 4.32 3.75 3g1uB1 LYS 91 HB2 -0.10 -0.01 0.10 -0.04 1.87 1.82 3g1uB1 LYS 91 HB3 -0.09 0.13 0.03 -0.04 1.79 1.83 3g1uB1 LYS 91 HG2 -0.04 -0.09 -0.05 -0.04 1.46 1.25 3g1uB1 LYS 91 HG3 -0.05 0.06 -0.09 -0.04 1.46 1.34 3g1uB1 LYS 91 HD2 -0.04 0.05 0.05 -0.04 1.69 1.70 3g1uB1 LYS 91 HD3 -0.05 -0.04 0.01 -0.04 1.68 1.56 3g1uB1 LYS 91 HE2 -0.01 -0.07 -0.02 -0.04 2.99 2.85 3g1uB1 LYS 91 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 3g1uB1 THR 92 H -0.11 0.28 -0.40 -0.55 8.28 7.51 3g1uB1 THR 92 HA -0.05 0.04 0.48 -0.75 4.39 4.11 3g1uB1 THR 92 HB -0.05 -0.03 0.08 -0.04 4.32 4.28 3g1uB1 THR 92 HG23 -0.07 0.05 0.07 -0.04 1.22 1.24 3g1uB1 GLY 93 H -0.10 0.38 -0.29 -0.55 8.43 7.87 3g1uB1 GLY 93 HA2 -0.01 0.04 0.21 -0.51 4.01 3.75 3g1uB1 GLY 93 HA3 -0.02 0.12 0.69 -0.51 4.01 4.29 3g1uB1 VAL 94 H -0.07 0.13 -0.07 -0.55 8.24 7.68 3g1uB1 VAL 94 HA -0.02 0.22 0.78 -0.75 4.13 4.36 3g1uB1 VAL 94 HB -0.09 -0.06 -0.02 -0.04 2.12 1.90 3g1uB1 VAL 94 HG13 -0.03 -0.00 -0.29 -0.04 0.97 0.61 3g1uB1 VAL 94 HG23 -0.06 -0.00 -0.10 -0.04 0.95 0.75 3g1uB1 PRO 95 HA -0.10 0.15 0.67 -0.51 4.44 4.65 3g1uB1 PRO 95 HB2 0.08 -0.12 0.23 -0.04 2.28 2.43 3g1uB1 PRO 95 HB3 0.11 0.10 0.08 -0.04 2.02 2.26 3g1uB1 PRO 95 HG2 -0.06 0.03 0.14 -0.04 2.03 2.10 3g1uB1 PRO 95 HG3 0.01 0.12 0.12 -0.04 2.03 2.23 3g1uB1 PRO 95 HD2 -0.02 0.31 0.39 -0.04 3.68 4.32 3g1uB1 PRO 95 HD3 -0.01 0.31 0.37 -0.04 3.65 4.27 3g1uB1 VAL 96 H -0.27 0.24 0.34 -0.55 8.24 8.00 3g1uB1 VAL 96 HA 0.11 0.24 0.91 -0.75 4.13 4.63 3g1uB1 VAL 96 HB 0.02 0.04 -0.18 -0.04 2.12 1.95 3g1uB1 VAL 96 HG13 -0.10 0.05 0.00 -0.04 0.97 0.89 3g1uB1 VAL 96 HG23 0.11 -0.05 -0.23 -0.04 0.95 0.74 3g1uB1 PHE 97 H 0.27 0.59 0.16 -0.55 8.34 8.80 3g1uB1 PHE 97 HA 0.35 0.18 0.98 -0.75 4.62 5.37 3g1uB1 PHE 97 HB2 -0.02 0.09 0.26 -0.04 3.15 3.44 3g1uB1 PHE 97 HB3 0.21 -0.07 0.12 -0.04 3.06 3.29 3g1uB1 PHE 97 HD2 0.14 0.05 -0.16 -0.04 7.28 7.26 3g1uB1 PHE 97 HE2 -0.00 0.07 -0.24 -0.04 7.38 7.16 3g1uB1 PHE 97 HZ -0.05 0.10 -0.27 -0.04 7.32 7.06 3g1uB1 ALA 98 H 0.44 0.70 0.22 -0.55 8.40 9.21 3g1uB1 ALA 98 HA -0.04 0.01 0.59 -0.75 4.34 4.14 3g1uB1 ALA 98 HB3 0.14 -0.01 -0.11 -0.04 1.41 1.38 3g1uB1 TRP 99 H -0.29 0.31 0.16 -0.55 7.97 7.60 3g1uB1 TRP 99 HA 0.09 -0.01 0.42 -0.75 4.62 4.37 3g1uB1 TRP 99 HB2 0.09 0.05 0.06 -0.04 3.23 3.39 3g1uB1 TRP 99 HB3 0.10 -0.00 -0.06 -0.04 3.23 3.22 3g1uB1 TRP 99 HD1 0.09 0.29 -0.44 -0.04 7.22 7.13 3g1uB1 TRP 99 HE1 0.07 0.04 -0.17 -0.04 10.20 10.09 3g1uB1 TRP 99 HE3 0.17 0.05 -0.50 -0.04 7.59 7.27 3g1uB1 TRP 99 HZ2 0.04 -0.07 -0.04 -0.04 7.44 7.32 3g1uB1 TRP 99 HZ3 0.38 0.09 -0.15 -0.04 7.13 7.41 3g1uB1 TRP 99 HH2 0.10 0.05 -0.08 -0.04 7.19 7.22 3g1uB1 LYS 100 H 0.27 0.06 0.06 -0.55 8.42 8.25 3g1uB1 LYS 100 HA 0.15 -0.04 0.58 -0.75 4.32 4.27 3g1uB1 LYS 100 HB2 0.16 0.09 0.11 -0.04 1.87 2.18 3g1uB1 LYS 100 HB3 0.21 -0.03 0.12 -0.04 1.79 2.04 3g1uB1 LYS 100 HG2 0.26 -0.04 -0.03 -0.04 1.46 1.61 3g1uB1 LYS 100 HG3 0.21 0.13 0.05 -0.04 1.46 1.81 3g1uB1 LYS 100 HD2 0.11 -0.05 0.06 -0.04 1.69 1.78 3g1uB1 LYS 100 HD3 0.12 -0.07 0.01 -0.04 1.68 1.70 3g1uB1 LYS 100 HE2 0.06 -0.03 0.01 -0.04 2.99 2.99 3g1uB1 LYS 100 HE3 0.04 -0.05 0.07 -0.04 2.99 3.01 3g1uB1 GLY 101 H 0.20 0.45 0.51 -0.55 8.43 9.04 3g1uB1 GLY 101 HA2 0.39 -0.03 0.33 -0.51 4.01 4.19 3g1uB1 GLY 101 HA3 0.34 0.09 0.55 -0.51 4.01 4.48 3g1uB1 GLU 102 H -0.21 0.31 0.21 -0.55 8.60 8.37 3g1uB1 GLU 102 HA 0.07 0.08 0.58 -0.75 4.29 4.27 3g1uB1 GLU 102 HB2 -0.27 -0.14 0.13 -0.04 2.09 1.77 3g1uB1 GLU 102 HB3 -0.24 0.04 0.01 -0.04 1.99 1.77 3g1uB1 GLU 102 HG2 -2.01 0.02 -0.05 -0.04 2.34 0.26 3g1uB1 GLU 102 HG3 -1.20 0.22 0.05 -0.04 2.34 1.37 3g1uB1 THR 103 H 0.14 0.11 0.17 -0.55 8.28 8.15 3g1uB1 THR 103 HA -0.01 0.23 0.79 -0.75 4.39 4.65 3g1uB1 THR 103 HB 0.05 -0.03 0.18 -0.04 4.32 4.48 3g1uB1 THR 103 HG23 0.10 0.07 0.05 -0.04 1.22 1.39 3g1uB1 ASP 104 H 0.00 0.23 0.13 -0.55 8.40 8.22 3g1uB1 ASP 104 HA 0.02 0.07 0.37 -0.75 4.63 4.34 3g1uB1 ASP 104 HB2 0.01 0.03 0.14 -0.04 2.71 2.84 3g1uB1 ASP 104 HB3 0.02 0.08 0.01 -0.04 2.70 2.77 3g1uB1 GLU 105 H 0.06 0.11 -0.07 -0.55 8.60 8.16 3g1uB1 GLU 105 HA 0.10 0.14 0.47 -0.75 4.29 4.24 3g1uB1 GLU 105 HB2 0.06 -0.05 0.10 -0.04 2.09 2.16 3g1uB1 GLU 105 HB3 0.07 0.09 -0.08 -0.04 1.99 2.03 3g1uB1 GLU 105 HG2 0.07 0.05 0.04 -0.04 2.34 2.45 3g1uB1 GLU 105 HG3 0.05 -0.02 0.02 -0.04 2.34 2.35 3g1uB1 GLU 106 H 0.12 -0.00 -0.25 -0.55 8.60 7.92 3g1uB1 GLU 106 HA 0.24 0.13 0.44 -0.75 4.29 4.34 3g1uB1 GLU 106 HB2 0.16 -0.10 0.16 -0.04 2.09 2.27 3g1uB1 GLU 106 HB3 0.24 0.05 -0.01 -0.04 1.99 2.23 3g1uB1 GLU 106 HG2 0.33 0.10 0.01 -0.04 2.34 2.75 3g1uB1 GLU 106 HG3 0.16 -0.05 0.02 -0.04 2.34 2.43 3g1uB1 TYR 107 H 0.14 0.53 -0.19 -0.55 8.29 8.22 3g1uB1 TYR 107 HA -0.12 0.01 0.36 -0.75 4.56 4.06 3g1uB1 TYR 107 HB2 -0.13 -0.04 -0.03 -0.04 3.06 2.82 3g1uB1 TYR 107 HB3 -0.05 0.12 0.14 -0.04 2.98 3.15 3g1uB1 TYR 107 HD2 -0.08 0.02 -0.17 -0.04 7.15 6.88 3g1uB1 TYR 107 HE2 -0.02 -0.07 -0.25 -0.04 6.85 6.46 3g1uB1 GLU 108 H 0.17 0.54 -0.08 -0.55 8.60 8.68 3g1uB1 GLU 108 HA -0.08 -0.01 0.43 -0.75 4.29 3.87 3g1uB1 GLU 108 HB2 0.12 0.07 0.19 -0.04 2.09 2.42 3g1uB1 GLU 108 HB3 0.07 0.04 -0.03 -0.04 1.99 2.04 3g1uB1 GLU 108 HG2 0.07 0.01 0.01 -0.04 2.34 2.39 3g1uB1 GLU 108 HG3 0.19 -0.08 0.02 -0.04 2.34 2.43 3g1uB1 TRP 109 H 0.27 0.60 -0.09 -0.55 7.97 8.20 3g1uB1 TRP 109 HA -0.04 0.03 0.41 -0.75 4.62 4.27 3g1uB1 TRP 109 HB2 0.03 -0.01 0.09 -0.04 3.23 3.29 3g1uB1 TRP 109 HB3 0.06 0.05 0.13 -0.04 3.23 3.43 3g1uB1 TRP 109 HD1 0.00 -0.01 -0.02 -0.04 7.22 7.16 3g1uB1 TRP 109 HE1 -0.01 0.03 -0.05 -0.04 10.20 10.13 3g1uB1 TRP 109 HE3 0.18 0.05 -0.19 -0.04 7.59 7.60 3g1uB1 TRP 109 HZ2 0.03 0.04 -0.07 -0.04 7.44 7.41 3g1uB1 TRP 109 HZ3 0.51 -0.05 -0.08 -0.04 7.13 7.46 3g1uB1 TRP 109 HH2 0.29 0.04 -0.10 -0.04 7.19 7.39 3g1uB1 CYS 110 H 0.16 0.48 -0.27 -0.55 8.50 8.32 3g1uB1 CYS 110 HA -0.28 0.03 0.37 -0.75 4.58 3.95 3g1uB1 CYS 110 HB2 -0.14 0.11 0.21 -0.04 2.97 3.11 3g1uB1 CYS 110 HB3 -0.06 0.05 0.09 -0.04 2.97 3.01 3g1uB1 ILE 111 H -0.30 0.38 -0.13 -0.55 8.25 7.65 3g1uB1 ILE 111 HA -0.29 0.03 0.41 -0.75 4.18 3.59 3g1uB1 ILE 111 HB -0.25 0.09 0.06 -0.04 1.89 1.76 3g1uB1 ILE 111 HG12 -0.40 -0.05 -0.03 -0.04 1.49 0.96 3g1uB1 ILE 111 HG13 -0.63 0.27 0.09 -0.04 1.21 0.91 3g1uB1 ILE 111 HG23 -0.22 -0.03 -0.10 -0.04 0.93 0.54 3g1uB1 ILE 111 HD13 -0.49 -0.06 -0.10 -0.04 0.88 0.19 3g1uB1 ALA 112 H -0.27 0.47 -0.16 -0.55 8.40 7.90 3g1uB1 ALA 112 HA -0.20 0.00 0.35 -0.75 4.34 3.73 3g1uB1 ALA 112 HB3 -0.20 0.03 0.06 -0.04 1.41 1.25 3g1uB1 GLN 113 H -0.71 0.33 -0.47 -0.55 8.47 7.08 3g1uB1 GLN 113 HA -0.62 0.03 0.27 -0.75 4.36 3.29 3g1uB1 GLN 113 HB2 -1.54 0.13 0.00 -0.04 2.15 0.70 3g1uB1 GLN 113 HB3 -1.78 -0.02 0.00 -0.04 2.02 0.18 3g1uB1 GLN 113 HG2 -1.71 0.34 0.10 -0.04 2.40 1.08 3g1uB1 GLN 113 HG3 -2.32 -0.12 -0.06 -0.04 2.39 -0.16 3g1uB1 GLN 113 HE21 -0.78 -0.07 -0.08 -0.04 6.97 6.00 3g1uB1 GLN 113 HE22 -1.80 0.31 0.05 -0.04 7.69 6.20 3g1uB1 THR 114 H -0.36 0.37 -0.44 -0.55 8.28 7.29 3g1uB1 THR 114 HA -0.19 0.19 0.58 -0.75 4.39 4.22 3g1uB1 THR 114 HB -0.10 0.02 0.05 -0.04 4.32 4.25 3g1uB1 THR 114 HG23 -0.10 -0.00 -0.32 -0.04 1.22 0.76 3g1uB1 VAL 115 H -0.25 0.33 -0.22 -0.55 8.24 7.56 3g1uB1 VAL 115 HA -0.02 0.16 0.85 -0.75 4.13 4.37 3g1uB1 VAL 115 HB -0.38 -0.02 0.16 -0.04 2.12 1.84 3g1uB1 VAL 115 HG13 -0.31 -0.02 -0.12 -0.04 0.97 0.49 3g1uB1 VAL 115 HG23 -0.67 0.03 -0.02 -0.04 0.95 0.25 3g1uB1 LYS 116 H -0.11 0.35 -0.29 -0.55 8.42 7.82 3g1uB1 LYS 116 HA 0.05 0.27 0.58 -0.75 4.32 4.47 3g1uB1 LYS 116 HB2 -0.01 -0.06 0.13 -0.04 1.87 1.88 3g1uB1 LYS 116 HB3 -0.02 0.01 -0.12 -0.04 1.79 1.62 3g1uB1 LYS 116 HG2 -0.18 0.05 -0.08 -0.04 1.46 1.20 3g1uB1 LYS 116 HG3 -0.11 0.00 -0.22 -0.04 1.46 1.09 3g1uB1 LYS 116 HD2 -0.04 -0.04 -0.06 -0.04 1.69 1.51 3g1uB1 LYS 116 HD3 -0.08 0.02 -0.11 -0.04 1.68 1.48 3g1uB1 LYS 116 HE2 -0.28 -0.01 -0.16 -0.04 2.99 2.51 3g1uB1 LYS 116 HE3 -0.13 0.00 -0.09 -0.04 2.99 2.74 3g1uB1 GLY 117 H 0.03 0.16 0.21 -0.55 8.43 8.28 3g1uB1 GLY 117 HA2 -0.02 -0.04 0.32 -0.51 4.01 3.75 3g1uB1 GLY 117 HA3 -0.11 0.11 0.42 -0.51 4.01 3.92 3g1uB1 PHE 118 H 0.22 0.32 -0.31 -0.55 8.34 8.01 3g1uB1 PHE 118 HA 0.00 0.10 0.50 -0.75 4.62 4.47 3g1uB1 PHE 118 HB2 -0.02 -0.06 -0.49 -0.04 3.15 2.54 3g1uB1 PHE 118 HB3 -0.01 -0.05 -0.06 -0.04 3.06 2.90 3g1uB1 PHE 118 HD2 -0.04 0.03 -0.38 -0.04 7.28 6.85 3g1uB1 PHE 118 HE2 -0.06 0.11 -0.29 -0.04 7.38 7.11 3g1uB1 PHE 118 HZ -0.06 -0.03 -0.35 -0.04 7.32 6.85 3g1uB1 SER 119 H 0.18 0.08 0.06 -0.55 8.46 8.24 3g1uB1 SER 119 HA 0.06 0.12 0.49 -0.75 4.49 4.41 3g1uB1 SER 119 HB2 0.05 -0.06 0.14 -0.04 3.95 4.03 3g1uB1 SER 119 HB3 0.07 0.05 0.12 -0.04 3.93 4.12 3g1uB1 GLY 120 H 0.05 0.10 0.13 -0.55 8.43 8.16 3g1uB1 GLY 120 HA2 0.04 0.02 0.34 -0.51 4.01 3.90 3g1uB1 GLY 120 HA3 0.04 0.05 0.48 -0.51 4.01 4.08 3g1uB1 ASP 121 H 0.03 0.16 0.17 -0.55 8.40 8.21 3g1uB1 ASP 121 HA 0.03 0.10 0.52 -0.75 4.63 4.52 3g1uB1 ASP 121 HB2 0.02 0.01 0.16 -0.04 2.71 2.86 3g1uB1 ASP 121 HB3 0.02 -0.03 0.12 -0.04 2.70 2.77 3g1uB1 GLY 122 H 0.07 0.35 -0.71 -0.55 8.43 7.59 3g1uB1 GLY 122 HA2 0.13 0.45 0.09 -0.51 4.01 4.17 3g1uB1 GLY 122 HA3 0.07 -0.01 0.35 -0.51 4.01 3.91 3g1uB1 LEU 123 H 0.03 0.04 -0.23 -0.55 8.37 7.66 3g1uB1 LEU 123 HA 0.06 0.26 0.63 -0.75 4.35 4.54 3g1uB1 LEU 123 HB2 -0.04 -0.07 -0.01 -0.04 1.64 1.48 3g1uB1 LEU 123 HB3 -0.06 0.13 0.05 -0.04 1.64 1.72 3g1uB1 LEU 123 HG 0.02 0.05 -0.25 -0.04 1.64 1.41 3g1uB1 LEU 123 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 3g1uB1 LEU 123 HD23 0.02 0.01 -0.06 -0.04 0.89 0.82 3g1uB1 PRO 124 HA -0.94 0.10 0.66 -0.51 4.44 3.75 3g1uB1 PRO 124 HB2 -0.24 -0.09 0.10 -0.04 2.28 2.01 3g1uB1 PRO 124 HB3 -0.25 0.07 0.13 -0.04 2.02 1.93 3g1uB1 PRO 124 HG2 -0.16 -0.00 0.01 -0.04 2.03 1.84 3g1uB1 PRO 124 HG3 -0.11 -0.02 0.10 -0.04 2.03 1.96 3g1uB1 PRO 124 HD2 -0.06 0.15 0.20 -0.04 3.68 3.93 3g1uB1 PRO 124 HD3 0.12 0.13 -0.07 -0.04 3.65 3.79 3g1uB1 ASN 125 H -0.30 0.42 0.40 -0.55 8.53 8.50 3g1uB1 ASN 125 HA -0.23 0.33 0.61 -0.75 4.76 4.72 3g1uB1 ASN 125 HB2 -0.02 0.05 0.33 -0.04 2.88 3.20 3g1uB1 ASN 125 HB3 -0.04 0.08 0.02 -0.04 2.79 2.81 3g1uB1 ASN 125 HD21 0.06 0.30 0.15 -0.04 7.03 7.51 3g1uB1 ASN 125 HD22 0.30 0.01 0.04 -0.04 7.74 8.05 3g1uB1 MET 126 H -0.16 0.32 0.31 -0.55 8.47 8.40 3g1uB1 MET 126 HA 0.01 0.12 0.83 -0.75 4.52 4.73 3g1uB1 MET 126 HB2 -0.10 -0.05 -0.17 -0.04 2.15 1.79 3g1uB1 MET 126 HB3 -0.03 -0.03 -0.11 -0.04 2.03 1.82 3g1uB1 MET 126 HG2 0.18 -0.00 -0.34 -0.04 2.63 2.42 3g1uB1 MET 126 HG3 0.00 -0.01 -0.12 -0.04 2.56 2.40 3g1uB1 MET 126 HE3 0.08 -0.01 -0.10 -0.04 2.10 2.03 3g1uB1 ILE 127 H -0.06 0.66 0.34 -0.55 8.25 8.64 3g1uB1 ILE 127 HA -0.14 0.34 1.16 -0.75 4.18 4.78 3g1uB1 ILE 127 HB -0.09 0.02 0.14 -0.04 1.89 1.93 3g1uB1 ILE 127 HG12 -0.14 0.07 -0.07 -0.04 1.49 1.31 3g1uB1 ILE 127 HG13 -0.11 0.02 -0.32 -0.04 1.21 0.76 3g1uB1 ILE 127 HG23 -0.13 -0.05 -0.28 -0.04 0.93 0.42 3g1uB1 ILE 127 HD13 -0.10 -0.01 -0.15 -0.04 0.88 0.57 3g1uB1 LEU 128 H -0.21 0.75 0.28 -0.55 8.37 8.64 3g1uB1 LEU 128 HA -0.10 0.13 1.00 -0.75 4.35 4.64 3g1uB1 LEU 128 HB2 -0.08 0.08 -0.05 -0.04 1.64 1.55 3g1uB1 LEU 128 HB3 -0.31 -0.09 0.12 -0.04 1.64 1.33 3g1uB1 LEU 128 HG -0.02 0.01 0.03 -0.04 1.64 1.63 3g1uB1 LEU 128 HD13 0.15 0.01 -0.14 -0.04 0.93 0.91 3g1uB1 LEU 128 HD23 0.01 -0.02 -0.23 -0.04 0.89 0.60 3g1uB1 ASP 129 H -0.10 0.83 0.37 -0.55 8.40 8.96 3g1uB1 ASP 129 HA -0.18 0.28 1.10 -0.75 4.63 5.07 3g1uB1 ASP 129 HB2 -0.12 0.17 -0.18 -0.04 2.71 2.55 3g1uB1 ASP 129 HB3 -0.10 -0.09 -0.01 -0.04 2.70 2.46 3g1uB1 ASP 130 H -0.12 0.34 0.20 -0.55 8.40 8.28 3g1uB1 ASP 130 HA -0.09 -0.08 0.86 -0.75 4.63 4.57 3g1uB1 ASP 130 HB2 -0.02 0.12 0.05 -0.04 2.71 2.83 3g1uB1 ASP 130 HB3 -0.11 0.11 0.39 -0.04 2.70 3.04 3g1uB1 GLY 131 H -0.20 0.10 0.12 -0.55 8.43 7.90 3g1uB1 GLY 131 HA2 -0.55 -0.15 0.33 -0.51 4.01 3.14 3g1uB1 GLY 131 HA3 -0.78 0.28 0.71 -0.51 4.01 3.71 3g1uB1 GLY 132 H -0.09 0.04 -0.15 -0.55 8.43 7.68 3g1uB1 GLY 132 HA2 -0.03 0.07 0.28 -0.51 4.01 3.81 3g1uB1 GLY 132 HA3 0.02 0.27 0.45 -0.51 4.01 4.24 3g1uB1 ASP 133 H 0.09 0.12 -0.24 -0.55 8.40 7.82 3g1uB1 ASP 133 HA 0.10 0.15 0.29 -0.75 4.63 4.41 3g1uB1 ASP 133 HB2 0.16 -0.05 0.08 -0.04 2.71 2.86 3g1uB1 ASP 133 HB3 0.13 0.11 -0.07 -0.04 2.70 2.83 3g1uB1 LEU 134 H -0.05 -0.01 -0.12 -0.55 8.37 7.64 3g1uB1 LEU 134 HA -0.10 0.18 0.40 -0.75 4.35 4.07 3g1uB1 LEU 134 HB2 -0.18 0.03 -0.00 -0.04 1.64 1.46 3g1uB1 LEU 134 HB3 -0.15 -0.16 0.01 -0.04 1.64 1.30 3g1uB1 LEU 134 HG -0.16 0.01 -0.32 -0.04 1.64 1.13 3g1uB1 LEU 134 HD13 -0.20 0.03 -0.06 -0.04 0.93 0.65 3g1uB1 LEU 134 HD23 -0.25 0.04 -0.24 -0.04 0.89 0.40 3g1uB1 THR 135 H -0.06 -0.13 -0.37 -0.55 8.28 7.17 3g1uB1 THR 135 HA -0.07 0.17 0.38 -0.75 4.39 4.12 3g1uB1 THR 135 HB -0.04 0.01 0.07 -0.04 4.32 4.32 3g1uB1 THR 135 HG23 -0.04 0.04 -0.16 -0.04 1.22 1.02 3g1uB1 ASN 136 H -0.01 0.58 -0.08 -0.55 8.53 8.48 3g1uB1 ASN 136 HA 0.00 0.08 0.43 -0.75 4.76 4.51 3g1uB1 ASN 136 HB2 0.03 0.04 0.09 -0.04 2.88 3.00 3g1uB1 ASN 136 HB3 0.02 -0.00 -0.02 -0.04 2.79 2.74 3g1uB1 ASN 136 HD21 0.05 -0.06 -0.05 -0.04 7.03 6.93 3g1uB1 ASN 136 HD22 0.05 -0.05 -0.09 -0.04 7.74 7.61 3g1uB1 LEU 137 H -0.01 0.34 -0.33 -0.55 8.37 7.82 3g1uB1 LEU 137 HA 0.05 0.02 0.41 -0.75 4.35 4.07 3g1uB1 LEU 137 HB2 -0.01 -0.02 0.06 -0.04 1.64 1.64 3g1uB1 LEU 137 HB3 -0.06 0.08 0.10 -0.04 1.64 1.71 3g1uB1 LEU 137 HG 0.16 0.05 -0.24 -0.04 1.64 1.56 3g1uB1 LEU 137 HD13 0.09 -0.02 -0.05 -0.04 0.93 0.92 3g1uB1 LEU 137 HD23 -0.12 -0.00 -0.17 -0.04 0.89 0.56 3g1uB1 VAL 138 H -0.05 0.47 -0.15 -0.55 8.24 7.96 3g1uB1 VAL 138 HA 0.00 0.05 0.30 -0.75 4.13 3.73 3g1uB1 VAL 138 HB -0.08 0.02 0.10 -0.04 2.12 2.13 3g1uB1 VAL 138 HG13 -0.06 0.01 -0.20 -0.04 0.97 0.68 3g1uB1 VAL 138 HG23 -0.22 0.01 -0.02 -0.04 0.95 0.68 3g1uB1 ILE 139 H -0.01 0.42 -0.20 -0.55 8.25 7.92 3g1uB1 ILE 139 HA 0.00 0.07 0.22 -0.75 4.18 3.72 3g1uB1 ILE 139 HB -0.00 -0.05 0.12 -0.04 1.89 1.91 3g1uB1 ILE 139 HG12 -0.02 0.01 -0.02 -0.04 1.49 1.42 3g1uB1 ILE 139 HG13 -0.03 0.04 0.05 -0.04 1.21 1.24 3g1uB1 ILE 139 HG23 -0.00 0.03 -0.05 -0.04 0.93 0.86 3g1uB1 ILE 139 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.79 3g1uB1 ASP 140 H 0.02 0.48 -0.11 -0.55 8.40 8.24 3g1uB1 ASP 140 HA 0.01 0.10 0.40 -0.75 4.63 4.38 3g1uB1 ASP 140 HB2 0.02 0.12 0.12 -0.04 2.71 2.93 3g1uB1 ASP 140 HB3 0.00 -0.07 0.03 -0.04 2.70 2.63 3g1uB1 ARG 141 H 0.08 0.58 -0.11 -0.55 8.46 8.46 3g1uB1 ARG 141 HA -0.06 0.16 0.91 -0.75 4.34 4.60 3g1uB1 ARG 141 HB2 0.11 0.11 0.08 -0.04 1.90 2.15 3g1uB1 ARG 141 HB3 -0.14 -0.05 0.12 -0.04 1.80 1.70 3g1uB1 ARG 141 HG2 -0.04 0.01 -0.02 -0.04 1.67 1.58 3g1uB1 ARG 141 HG3 0.00 -0.05 -0.23 -0.04 1.67 1.36 3g1uB1 ARG 141 HD2 0.04 0.00 -0.02 -0.04 3.22 3.20 3g1uB1 ARG 141 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 3g1uB1 TYR 142 H 0.12 0.36 -0.21 -0.55 8.29 8.01 3g1uB1 TYR 142 HA -0.03 0.12 0.81 -0.75 4.56 4.71 3g1uB1 TYR 142 HB2 -0.05 0.04 0.20 -0.04 3.06 3.21 3g1uB1 TYR 142 HB3 -0.05 -0.12 0.23 -0.04 2.98 3.00 3g1uB1 TYR 142 HD2 -0.05 0.03 -0.20 -0.04 7.15 6.89 3g1uB1 TYR 142 HE2 -0.06 -0.04 -0.07 -0.04 6.85 6.63 3g1uB1 PRO 143 HA 0.01 0.15 0.36 -0.51 4.44 4.45 3g1uB1 PRO 143 HB2 -0.01 0.01 -0.03 -0.04 2.28 2.21 3g1uB1 PRO 143 HB3 -0.01 0.09 0.10 -0.04 2.02 2.16 3g1uB1 PRO 143 HG2 -0.03 -0.05 0.04 -0.04 2.03 1.95 3g1uB1 PRO 143 HG3 -0.03 0.05 0.02 -0.04 2.03 2.03 3g1uB1 PRO 143 HD2 -0.07 0.16 -0.16 -0.04 3.68 3.57 3g1uB1 PRO 143 HD3 -0.03 0.20 -0.19 -0.04 3.65 3.59 3g1uB1 GLU 144 H 0.01 0.10 -0.24 -0.55 8.60 7.93 3g1uB1 GLU 144 HA -0.00 0.07 0.43 -0.75 4.29 4.03 3g1uB1 GLU 144 HB2 0.02 -0.02 0.02 -0.04 2.09 2.07 3g1uB1 GLU 144 HB3 0.01 0.05 -0.05 -0.04 1.99 1.96 3g1uB1 GLU 144 HG2 -0.01 0.01 0.04 -0.04 2.34 2.34 3g1uB1 GLU 144 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.28 3g1uB1 LEU 145 H 0.05 0.44 -0.28 -0.55 8.37 8.04 3g1uB1 LEU 145 HA -0.03 0.09 0.48 -0.75 4.35 4.14 3g1uB1 LEU 145 HB2 0.07 -0.07 0.10 -0.04 1.64 1.70 3g1uB1 LEU 145 HB3 0.00 0.10 0.09 -0.04 1.64 1.79 3g1uB1 LEU 145 HG -0.10 -0.04 -0.08 -0.04 1.64 1.37 3g1uB1 LEU 145 HD13 -0.06 0.01 0.06 -0.04 0.93 0.90 3g1uB1 LEU 145 HD23 -0.21 -0.02 0.04 -0.04 0.89 0.66 3g1uB1 VAL 146 H -0.00 0.28 -0.14 -0.55 8.24 7.82 3g1uB1 VAL 146 HA -0.05 -0.06 0.22 -0.75 4.13 3.48 3g1uB1 VAL 146 HB -0.01 0.22 0.14 -0.04 2.12 2.42 3g1uB1 VAL 146 HG13 -0.02 -0.02 -0.17 -0.04 0.97 0.72 3g1uB1 VAL 146 HG23 -0.01 0.01 -0.08 -0.04 0.95 0.84 3g1uB1 PRO 147 HA -0.05 0.08 0.48 -0.51 4.44 4.43 3g1uB1 PRO 147 HB2 -0.04 0.04 -0.04 -0.04 2.28 2.20 3g1uB1 PRO 147 HB3 -0.02 -0.04 0.10 -0.04 2.02 2.01 3g1uB1 PRO 147 HG2 -0.02 0.01 0.03 -0.04 2.03 2.01 3g1uB1 PRO 147 HG3 -0.02 -0.04 0.03 -0.04 2.03 1.97 3g1uB1 PRO 147 HD2 -0.03 0.31 -0.32 -0.04 3.68 3.60 3g1uB1 PRO 147 HD3 -0.02 0.18 0.05 -0.04 3.65 3.81 3g1uB1 LYS 148 H -0.11 0.49 -0.35 -0.55 8.42 7.89 3g1uB1 LYS 148 HA -0.29 0.05 0.63 -0.75 4.32 3.95 3g1uB1 ILE 149 H -0.20 0.38 -0.22 -0.55 8.25 7.66 3g1uB1 ILE 149 HA -0.28 0.04 0.53 -0.75 4.18 3.72 3g1uB1 ILE 149 HB -0.11 0.11 0.03 -0.04 1.89 1.87 3g1uB1 ILE 149 HG12 -0.12 -0.14 -0.26 -0.04 1.49 0.93 3g1uB1 ILE 149 HG13 -0.17 0.02 -0.41 -0.04 1.21 0.61 3g1uB1 ILE 149 HG23 -0.07 -0.06 -0.28 -0.04 0.93 0.47 3g1uB1 ILE 149 HD13 -0.13 0.04 -0.23 -0.04 0.88 0.53 3g1uB1 PHE 150 H -0.06 0.80 0.36 -0.55 8.34 8.88 3g1uB1 PHE 150 HA 0.01 0.16 0.62 -0.75 4.62 4.66 3g1uB1 PHE 150 HB2 0.14 -0.03 0.14 -0.04 3.15 3.36 3g1uB1 PHE 150 HB3 0.00 -0.02 0.13 -0.04 3.06 3.14 3g1uB1 PHE 150 HD2 0.18 0.00 0.09 -0.04 7.28 7.51 3g1uB1 PHE 150 HE2 0.09 -0.05 0.04 -0.04 7.38 7.42 3g1uB1 PHE 150 HZ -0.02 -0.08 0.03 -0.04 7.32 7.21 3g1uB1 GLY 151 H 0.07 0.13 0.07 -0.55 8.43 8.16 3g1uB1 GLY 151 HA2 0.02 0.27 0.30 -0.51 4.01 4.09 3g1uB1 GLY 151 HA3 0.00 0.00 0.42 -0.51 4.01 3.93 3g1uB1 ILE 152 H -0.05 0.58 0.33 -0.55 8.25 8.56 3g1uB1 ILE 152 HA -0.06 0.28 0.99 -0.75 4.18 4.63 3g1uB1 ILE 152 HB -0.06 0.05 -0.03 -0.04 1.89 1.81 3g1uB1 ILE 152 HG12 -0.07 -0.06 -0.08 -0.04 1.49 1.24 3g1uB1 ILE 152 HG13 -0.05 0.07 -0.47 -0.04 1.21 0.72 3g1uB1 ILE 152 HG23 -0.08 -0.07 -0.25 -0.04 0.93 0.49 3g1uB1 ILE 152 HD13 -0.05 0.02 -0.15 -0.04 0.88 0.65 3g1uB1 SER 153 H -0.07 0.60 0.36 -0.55 8.46 8.81 3g1uB1 SER 153 HA -0.07 0.24 0.92 -0.75 4.49 4.83 3g1uB1 SER 153 HB2 -0.03 -0.04 0.11 -0.04 3.95 3.95 3g1uB1 SER 153 HB3 -0.05 0.09 0.00 -0.04 3.93 3.93 3g1uB1 GLU 154 H -0.06 0.52 0.27 -0.55 8.60 8.78 3g1uB1 GLU 154 HA -0.06 0.26 1.06 -0.75 4.29 4.80 3g1uB1 GLU 154 HB2 -0.08 0.10 -0.20 -0.04 2.09 1.87 3g1uB1 GLU 154 HB3 -0.09 0.11 0.04 -0.04 1.99 2.00 3g1uB1 GLU 154 HG2 -0.08 0.16 -0.39 -0.04 2.34 1.98 3g1uB1 GLU 154 HG3 -0.07 -0.08 -0.28 -0.04 2.34 1.88 3g1uB1 GLU 155 H -0.02 0.46 0.36 -0.55 8.60 8.85 3g1uB1 GLU 155 HA 0.05 0.14 0.36 -0.75 4.29 4.09 3g1uB1 GLU 155 HB2 0.10 0.15 0.13 -0.04 2.09 2.44 3g1uB1 GLU 155 HB3 0.02 -0.11 0.33 -0.04 1.99 2.19 3g1uB1 GLU 155 HG2 0.14 -0.05 -0.00 -0.04 2.34 2.39 3g1uB1 GLU 155 HG3 0.08 -0.07 -0.17 -0.04 2.34 2.14 3g1uB1 THR 156 H -0.05 0.05 -0.01 -0.55 8.28 7.73 3g1uB1 THR 156 HA -0.00 0.32 0.84 -0.75 4.39 4.80 3g1uB1 THR 156 HB -0.04 0.07 -0.09 -0.04 4.32 4.22 3g1uB1 THR 156 HG23 -0.31 -0.07 -0.03 -0.04 1.22 0.77 3g1uB1 THR 157 H -0.00 0.20 0.20 -0.55 8.28 8.13 3g1uB1 THR 157 HA 0.02 0.15 0.38 -0.75 4.39 4.19 3g1uB1 THR 157 HB 0.01 -0.08 0.18 -0.04 4.32 4.40 3g1uB1 THR 157 HG23 0.03 0.04 0.01 -0.04 1.22 1.26 3g1uB1 THR 158 H -0.05 0.03 -0.01 -0.55 8.28 7.71 3g1uB1 THR 158 HA 0.02 0.17 0.46 -0.75 4.39 4.29 3g1uB1 THR 158 HB -0.27 -0.11 0.12 -0.04 4.32 4.03 3g1uB1 THR 158 HG23 0.01 0.07 -0.04 -0.04 1.22 1.22 3g1uB1 GLY 159 H -0.17 -0.05 -0.25 -0.55 8.43 7.41 3g1uB1 GLY 159 HA2 -0.07 0.17 0.19 -0.51 4.01 3.80 3g1uB1 GLY 159 HA3 -0.11 -0.21 0.23 -0.51 4.01 3.40 3g1uB1 VAL 160 H -0.03 0.47 -0.11 -0.55 8.24 8.01 3g1uB1 VAL 160 HA -0.08 0.07 0.43 -0.75 4.13 3.80 3g1uB1 VAL 160 HB 0.04 0.01 0.15 -0.04 2.12 2.28 3g1uB1 VAL 160 HG13 0.17 0.02 -0.12 -0.04 0.97 1.00 3g1uB1 VAL 160 HG23 -0.04 -0.02 -0.06 -0.04 0.95 0.80 3g1uB1 LYS 161 H 0.05 0.57 0.02 -0.55 8.42 8.51 3g1uB1 LYS 161 HA 0.17 0.05 0.47 -0.75 4.32 4.26 3g1uB1 LYS 161 HB2 0.06 0.06 0.10 -0.04 1.87 2.05 3g1uB1 LYS 161 HB3 0.07 0.02 0.06 -0.04 1.79 1.90 3g1uB1 LYS 161 HG2 0.08 -0.05 0.08 -0.04 1.46 1.53 3g1uB1 LYS 161 HG3 0.05 -0.08 -0.04 -0.04 1.46 1.35 3g1uB1 LYS 161 HD2 0.05 0.04 0.01 -0.04 1.69 1.74 3g1uB1 LYS 161 HD3 0.04 0.04 0.01 -0.04 1.68 1.73 3g1uB1 LYS 161 HE2 0.04 -0.10 -0.03 -0.04 2.99 2.86 3g1uB1 LYS 161 HE3 0.04 0.01 0.00 -0.04 2.99 3.00 3g1uB1 ASN 162 H 0.03 0.42 -0.20 -0.55 8.53 8.23 3g1uB1 ASN 162 HA 0.04 0.04 0.48 -0.75 4.76 4.57 3g1uB1 ASN 162 HB2 0.06 -0.00 0.09 -0.04 2.88 2.98 3g1uB1 ASN 162 HB3 0.01 0.04 0.10 -0.04 2.79 2.89 3g1uB1 ASN 162 HD21 0.01 0.05 -0.09 -0.04 7.03 6.96 3g1uB1 ASN 162 HD22 -0.01 -0.06 -0.11 -0.04 7.74 7.52 3g1uB1 LEU 163 H -0.05 0.40 -0.20 -0.55 8.37 7.98 3g1uB1 LEU 163 HA -0.08 0.07 0.43 -0.75 4.35 4.02 3g1uB1 LEU 163 HB2 -0.27 0.12 0.17 -0.04 1.64 1.62 3g1uB1 LEU 163 HB3 -0.28 0.04 -0.05 -0.04 1.64 1.32 3g1uB1 LEU 163 HG -0.10 0.05 0.02 -0.04 1.64 1.57 3g1uB1 LEU 163 HD13 -0.16 -0.04 -0.11 -0.04 0.93 0.57 3g1uB1 LEU 163 HD23 -0.09 0.02 -0.08 -0.04 0.89 0.69 3g1uB1 TYR 164 H -0.00 0.41 -0.06 -0.55 8.29 8.08 3g1uB1 TYR 164 HA -0.02 0.08 0.43 -0.75 4.56 4.30 3g1uB1 TYR 164 HB2 -0.01 0.01 0.12 -0.04 3.06 3.14 3g1uB1 TYR 164 HB3 -0.01 0.01 0.02 -0.04 2.98 2.96 3g1uB1 TYR 164 HD2 -0.02 0.01 -0.04 -0.04 7.15 7.06 3g1uB1 TYR 164 HE2 -0.04 -0.01 -0.02 -0.04 6.85 6.74 3g1uB1 LYS 165 H 0.09 0.47 -0.22 -0.55 8.42 8.20 3g1uB1 LYS 165 HA 0.06 0.03 0.47 -0.75 4.32 4.13 3g1uB1 LYS 165 HB2 0.05 0.05 0.13 -0.04 1.87 2.06 3g1uB1 LYS 165 HB3 0.04 0.07 0.14 -0.04 1.79 1.99 3g1uB1 LYS 165 HG2 0.03 0.04 -0.13 -0.04 1.46 1.35 3g1uB1 LYS 165 HG3 0.03 -0.03 0.01 -0.04 1.46 1.43 3g1uB1 LYS 165 HD2 0.03 -0.00 -0.02 -0.04 1.69 1.66 3g1uB1 LYS 165 HD3 0.02 0.01 -0.05 -0.04 1.68 1.62 3g1uB1 LYS 165 HE2 0.03 0.00 -0.02 -0.04 2.99 2.96 3g1uB1 LYS 165 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.93 3g1uB1 ARG 166 H 0.01 0.53 -0.12 -0.55 8.46 8.33 3g1uB1 ARG 166 HA 0.01 0.02 0.31 -0.75 4.34 3.92 3g1uB1 ARG 166 HB2 -0.02 0.11 0.08 -0.04 1.90 2.02 3g1uB1 ARG 166 HB3 -0.01 0.05 -0.43 -0.04 1.80 1.36 3g1uB1 ARG 166 HG2 0.00 -0.03 -0.03 -0.04 1.67 1.57 3g1uB1 ARG 166 HG3 0.00 0.06 0.04 -0.04 1.67 1.73 3g1uB1 ARG 166 HD2 -0.02 -0.10 -0.11 -0.04 3.22 2.95 3g1uB1 ARG 166 HD3 -0.01 0.20 -0.08 -0.04 3.22 3.29 3g1uB1 LEU 167 H -0.00 0.54 -0.22 -0.55 8.37 8.14 3g1uB1 LEU 167 HA -0.00 0.04 0.41 -0.75 4.35 4.05 3g1uB1 LEU 167 HB2 -0.04 0.06 0.08 -0.04 1.64 1.70 3g1uB1 LEU 167 HB3 0.06 0.03 0.16 -0.04 1.64 1.84 3g1uB1 LEU 167 HG 0.03 -0.00 -0.09 -0.04 1.64 1.53 3g1uB1 LEU 167 HD13 -0.02 0.01 0.02 -0.04 0.93 0.91 3g1uB1 LEU 167 HD23 0.02 -0.04 0.02 -0.04 0.89 0.85 3g1uB1 SER 168 H 0.05 0.51 -0.18 -0.55 8.46 8.29 3g1uB1 SER 168 HA 0.03 0.03 0.34 -0.75 4.49 4.13 3g1uB1 SER 168 HB2 0.03 -0.08 0.13 -0.04 3.95 3.98 3g1uB1 SER 168 HB3 0.05 0.02 0.16 -0.04 3.93 4.12 3g1uB1 LYS 169 H 0.02 0.29 -0.54 -0.55 8.42 7.63 3g1uB1 LYS 169 HA 0.01 0.14 0.85 -0.75 4.32 4.57 3g1uB1 LYS 169 HB2 0.01 0.02 0.07 -0.04 1.87 1.93 3g1uB1 LYS 169 HB3 0.01 -0.03 0.15 -0.04 1.79 1.87 3g1uB1 LYS 169 HG2 0.01 -0.02 -0.01 -0.04 1.46 1.40 3g1uB1 LYS 169 HG3 0.02 0.07 -0.09 -0.04 1.46 1.42 3g1uB1 LYS 169 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.58 3g1uB1 LYS 169 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 3g1uB1 LYS 169 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.92 3g1uB1 LYS 169 HE3 0.02 -0.02 -0.08 -0.04 2.99 2.87 3g1uB1 GLY 170 H 0.01 0.55 -0.21 -0.55 8.43 8.23 3g1uB1 GLY 170 HA2 0.01 0.10 0.36 -0.51 4.01 3.98 3g1uB1 GLY 170 HA3 0.01 0.01 0.51 -0.51 4.01 4.03 3g1uB1 ASN 171 H 0.00 0.52 -0.18 -0.55 8.53 8.33 3g1uB1 ASN 171 HA 0.00 0.21 0.71 -0.75 4.76 4.93 3g1uB1 ASN 171 HB2 0.00 -0.08 0.04 -0.04 2.88 2.80 3g1uB1 ASN 171 HB3 -0.00 -0.05 0.12 -0.04 2.79 2.82 3g1uB1 ASN 171 HD21 0.00 -0.01 -0.03 -0.04 7.03 6.96 3g1uB1 ASN 171 HD22 0.00 -0.09 -0.02 -0.04 7.74 7.58 3g1uB1 LEU 172 H -0.00 0.19 -0.47 -0.55 8.37 7.54 3g1uB1 LEU 172 HA -0.01 0.18 0.93 -0.75 4.35 4.69 3g1uB1 LEU 172 HB2 -0.03 -0.12 -0.21 -0.04 1.64 1.24 3g1uB1 LEU 172 HB3 -0.02 0.07 -0.02 -0.04 1.64 1.63 3g1uB1 LEU 172 HG -0.01 0.04 -0.34 -0.04 1.64 1.29 3g1uB1 LEU 172 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.82 3g1uB1 LEU 172 HD23 -0.07 0.01 -0.21 -0.04 0.89 0.57 3g1uB1 PRO 173 HA 0.01 0.37 0.67 -0.51 4.44 4.98 3g1uB1 PRO 173 HB2 -0.01 -0.00 0.04 -0.04 2.28 2.27 3g1uB1 PRO 173 HB3 -0.00 0.03 -0.03 -0.04 2.02 1.98 3g1uB1 PRO 173 HG2 -0.01 0.03 -0.11 -0.04 2.03 1.89 3g1uB1 PRO 173 HG3 -0.01 0.05 -0.03 -0.04 2.03 2.00 3g1uB1 PRO 173 HD2 -0.01 0.00 0.14 -0.04 3.68 3.77 3g1uB1 PRO 173 HD3 -0.01 0.33 -0.18 -0.04 3.65 3.75 3g1uB1 ILE 174 H -0.01 0.10 -0.21 -0.55 8.25 7.58 3g1uB1 ILE 174 HA 0.02 0.24 0.89 -0.75 4.18 4.58 3g1uB1 ILE 174 HB -0.02 -0.16 -0.05 -0.04 1.89 1.62 3g1uB1 ILE 174 HG12 -0.04 0.32 -0.03 -0.04 1.49 1.70 3g1uB1 ILE 174 HG13 -0.02 -0.12 -0.54 -0.04 1.21 0.49 3g1uB1 ILE 174 HG23 -0.01 0.06 -0.32 -0.04 0.93 0.61 3g1uB1 ILE 174 HD13 -0.05 -0.04 -0.10 -0.04 0.88 0.65 3g1uB1 SER 175 H 0.07 0.31 0.03 -0.55 8.46 8.33 3g1uB1 SER 175 HA 0.11 0.17 0.55 -0.75 4.49 4.57 3g1uB1 SER 175 HB2 0.17 0.18 -0.06 -0.04 3.95 4.20 3g1uB1 SER 175 HB3 0.32 -0.06 -0.03 -0.04 3.93 4.12 3g1uB1 ALA 176 H 0.11 0.68 0.48 -0.55 8.40 9.12 3g1uB1 ALA 176 HA -0.05 0.22 1.12 -0.75 4.34 4.88 3g1uB1 ALA 176 HB3 -0.09 -0.03 -0.05 -0.04 1.41 1.19 3g1uB1 ILE 177 H -0.09 0.65 0.40 -0.55 8.25 8.66 3g1uB1 ILE 177 HA -0.04 0.25 1.01 -0.75 4.18 4.65 3g1uB1 ILE 177 HB -0.10 -0.04 0.14 -0.04 1.89 1.85 3g1uB1 ILE 177 HG12 -0.14 0.05 -0.18 -0.04 1.49 1.18 3g1uB1 ILE 177 HG13 -0.32 0.07 -0.14 -0.04 1.21 0.78 3g1uB1 ILE 177 HG23 -0.03 -0.04 -0.28 -0.04 0.93 0.54 3g1uB1 ILE 177 HD13 -0.19 0.01 -0.13 -0.04 0.88 0.52 3g1uB1 ASN 178 H -0.25 1.05 0.31 -0.55 8.53 9.09 3g1uB1 ASN 178 HA -0.15 -0.05 0.70 -0.75 4.76 4.50 3g1uB1 ASN 178 HB2 -0.41 0.05 0.06 -0.04 2.88 2.53 3g1uB1 ASN 178 HB3 -0.86 0.13 0.17 -0.04 2.79 2.19 3g1uB1 ASN 178 HD21 0.11 -0.07 -0.06 -0.04 7.03 6.98 3g1uB1 ASN 178 HD22 -0.12 0.13 -0.04 -0.04 7.74 7.66 3g1uB1 VAL 179 H -0.04 0.37 0.31 -0.55 8.24 8.33 3g1uB1 VAL 179 HA 0.03 0.17 0.64 -0.75 4.13 4.21 3g1uB1 VAL 179 HB 0.03 0.01 -0.09 -0.04 2.12 2.03 3g1uB1 VAL 179 HG13 0.06 0.00 -0.13 -0.04 0.97 0.86 3g1uB1 VAL 179 HG23 -0.00 0.04 -0.11 -0.04 0.95 0.84 3g1uB1 ASN 180 H 0.00 0.19 0.05 -0.55 8.53 8.22 3g1uB1 ASN 180 HA 0.04 0.12 0.41 -0.75 4.76 4.58 3g1uB1 ASN 180 HB2 0.01 -0.06 -0.37 -0.04 2.88 2.42 3g1uB1 ASN 180 HB3 0.03 0.00 -0.10 -0.04 2.79 2.68 3g1uB1 ASN 180 HD21 0.04 -0.10 -0.00 -0.04 7.03 6.93 3g1uB1 ASN 180 HD22 0.06 0.11 -0.15 -0.04 7.74 7.72 3g1uB1 ASP 181 H 0.09 0.08 -0.68 -0.55 8.40 7.35 3g1uB1 ASP 181 HA 0.09 0.18 0.58 -0.75 4.63 4.72 3g1uB1 ASP 181 HB2 0.46 0.09 -0.02 -0.04 2.71 3.20 3g1uB1 ASP 181 HB3 0.19 0.05 -0.00 -0.04 2.70 2.90 3g1uB1 PHE 188 HA -0.10 -0.20 0.33 -0.75 4.62 3.90 3g1uB1 PHE 188 HB2 -0.43 0.07 0.08 -0.04 3.15 2.83 3g1uB1 PHE 188 HB3 -0.30 -0.20 0.04 -0.04 3.06 2.55 3g1uB1 PHE 188 HD2 -0.10 -0.05 0.05 -0.04 7.28 7.14 3g1uB1 PHE 188 HE2 -0.03 0.03 0.01 -0.04 7.38 7.34 3g1uB1 PHE 188 HZ -0.03 0.05 0.01 -0.04 7.32 7.31 3g1uB1 ASP 189 H 0.03 -0.08 0.25 -0.55 8.40 8.05 3g1uB1 ASP 189 HA 0.11 0.28 0.86 -0.75 4.63 5.13 3g1uB1 ASP 189 HB2 0.01 -0.02 0.13 -0.04 2.71 2.79 3g1uB1 ASP 189 HB3 -0.01 -0.03 0.01 -0.04 2.70 2.63 3g1uB1 ASN 190 H 0.01 0.13 0.22 -0.55 8.53 8.35 3g1uB1 ASN 190 HA 0.02 0.09 0.51 -0.75 4.76 4.64 3g1uB1 ASN 190 HB2 0.00 -0.02 0.00 -0.04 2.88 2.83 3g1uB1 ASN 190 HB3 0.05 -0.02 0.02 -0.04 2.79 2.79 3g1uB1 ASN 190 HD21 0.04 0.06 0.13 -0.04 7.03 7.22 3g1uB1 ASN 190 HD22 0.03 -0.06 0.09 -0.04 7.74 7.76 3g1uB1 LEU 191 H -0.12 0.05 -0.33 -0.55 8.37 7.43 3g1uB1 LEU 191 HA -0.17 0.25 0.50 -0.75 4.35 4.17 3g1uB1 LEU 191 HB2 -0.30 -0.09 0.08 -0.04 1.64 1.30 3g1uB1 LEU 191 HB3 -0.56 0.06 -0.01 -0.04 1.64 1.09 3g1uB1 LEU 191 HG -0.29 -0.04 -0.01 -0.04 1.64 1.26 3g1uB1 LEU 191 HD13 -0.55 0.03 -0.06 -0.04 0.93 0.31 3g1uB1 LEU 191 HD23 -0.23 0.02 -0.24 -0.04 0.89 0.40 3g1uB1 TYR 192 H -0.30 0.12 -0.24 -0.55 8.29 7.32 3g1uB1 TYR 192 HA -0.06 0.12 0.33 -0.75 4.56 4.20 3g1uB1 TYR 192 HB2 -0.05 0.04 0.09 -0.04 3.06 3.09 3g1uB1 TYR 192 HB3 -0.02 0.04 0.02 -0.04 2.98 2.98 3g1uB1 TYR 192 HD2 0.00 0.02 0.04 -0.04 7.15 7.18 3g1uB1 TYR 192 HE2 0.06 0.07 0.02 -0.04 6.85 6.96 3g1uB1 GLY 193 H -0.19 0.47 -0.26 -0.55 8.43 7.91 3g1uB1 GLY 193 HA2 -0.32 0.09 0.44 -0.51 4.01 3.71 3g1uB1 GLY 193 HA3 -1.25 -0.00 0.30 -0.51 4.01 2.55 3g1uB1 CYS 194 H -0.19 0.49 -0.15 -0.55 8.50 8.10 3g1uB1 CYS 194 HA 0.11 -0.08 0.34 -0.75 4.58 4.21 3g1uB1 CYS 194 HB2 -0.03 0.22 0.19 -0.04 2.97 3.30 3g1uB1 CYS 194 HB3 0.01 -0.02 -0.02 -0.04 2.97 2.90 3g1uB1 ARG 195 H -0.06 0.42 -0.27 -0.55 8.46 8.00 3g1uB1 ARG 195 HA -0.05 0.22 0.38 -0.75 4.34 4.14 3g1uB1 ARG 195 HB2 -0.03 -0.01 0.15 -0.04 1.90 1.97 3g1uB1 ARG 195 HB3 0.02 0.10 0.09 -0.04 1.80 1.97 3g1uB1 ARG 195 HG2 -0.05 -0.02 0.04 -0.04 1.67 1.59 3g1uB1 ARG 195 HG3 -0.02 -0.02 -0.00 -0.04 1.67 1.59 3g1uB1 ARG 195 HD2 0.06 0.03 -0.04 -0.04 3.22 3.23 3g1uB1 ARG 195 HD3 0.00 0.02 -0.08 -0.04 3.22 3.13 3g1uB1 GLU 196 H -0.02 0.23 -0.51 -0.55 8.60 7.76 3g1uB1 GLU 196 HA -0.01 0.26 1.02 -0.75 4.29 4.81 3g1uB1 GLU 196 HB2 0.01 0.05 0.13 -0.04 2.09 2.23 3g1uB1 GLU 196 HB3 0.03 -0.04 0.05 -0.04 1.99 2.00 3g1uB1 GLU 196 HG2 0.01 0.05 -0.02 -0.04 2.34 2.34 3g1uB1 GLU 196 HG3 0.01 0.04 -0.09 -0.04 2.34 2.26 3g1uB1 SER 197 H 0.04 0.24 0.05 -0.55 8.46 8.25 3g1uB1 SER 197 HA 0.07 0.24 0.84 -0.75 4.49 4.88 3g1uB1 SER 197 HB2 0.10 -0.05 -0.12 -0.04 3.95 3.83 3g1uB1 SER 197 HB3 0.16 0.12 -0.16 -0.04 3.93 4.00 3g1uB1 LEU 198 H 0.04 0.61 0.04 -0.55 8.37 8.51 3g1uB1 LEU 198 HA 0.04 -0.05 0.45 -0.75 4.35 4.03 3g1uB1 LEU 198 HB2 0.03 -0.11 0.06 -0.04 1.64 1.58 3g1uB1 LEU 198 HB3 0.00 0.20 0.08 -0.04 1.64 1.88 3g1uB1 LEU 198 HG 0.03 0.06 -0.53 -0.04 1.64 1.15 3g1uB1 LEU 198 HD13 0.03 -0.03 -0.10 -0.04 0.93 0.79 3g1uB1 LEU 198 HD23 0.00 0.01 -0.12 -0.04 0.89 0.74 3g1uB1 VAL 199 H 0.01 0.23 -0.23 -0.55 8.24 7.70 3g1uB1 VAL 199 HA 0.06 0.07 0.39 -0.75 4.13 3.90 3g1uB1 VAL 199 HB -0.00 0.09 -0.01 -0.04 2.12 2.16 3g1uB1 VAL 199 HG13 0.31 0.03 -0.18 -0.04 0.97 1.09 3g1uB1 VAL 199 HG23 -0.04 0.02 -0.14 -0.04 0.95 0.76 3g1uB1 ASP 200 H 0.06 0.20 -0.30 -0.55 8.40 7.81 3g1uB1 ASP 200 HA 0.08 0.08 0.41 -0.75 4.63 4.44 3g1uB1 ASP 200 HB2 0.06 0.26 0.22 -0.04 2.71 3.22 3g1uB1 ASP 200 HB3 0.06 0.01 0.14 -0.04 2.70 2.86 3g1uB1 GLY 201 H 0.05 0.37 -0.37 -0.55 8.43 7.93 3g1uB1 GLY 201 HA2 0.04 0.08 0.14 -0.51 4.01 3.76 3g1uB1 GLY 201 HA3 0.04 0.00 0.11 -0.51 4.01 3.65 3g1uB1 ILE 202 H 0.05 0.40 -0.13 -0.55 8.25 8.02 3g1uB1 ILE 202 HA 0.05 0.00 0.40 -0.75 4.18 3.88 3g1uB1 ILE 202 HB 0.06 0.06 0.10 -0.04 1.89 2.08 3g1uB1 ILE 202 HG12 0.06 -0.03 -0.07 -0.04 1.49 1.42 3g1uB1 ILE 202 HG13 0.05 -0.00 -0.02 -0.04 1.21 1.19 3g1uB1 ILE 202 HG23 0.06 0.01 -0.20 -0.04 0.93 0.76 3g1uB1 ILE 202 HD13 0.05 -0.02 -0.18 -0.04 0.88 0.69 3g1uB1 LYS 203 H 0.06 0.71 -0.13 -0.55 8.42 8.50 3g1uB1 LYS 203 HA 0.04 -0.06 0.41 -0.75 4.32 3.96 3g1uB1 LYS 203 HB2 0.07 0.10 0.09 -0.04 1.87 2.09 3g1uB1 LYS 203 HB3 0.04 -0.00 -0.05 -0.04 1.79 1.74 3g1uB1 LYS 203 HG2 0.04 0.12 -0.07 -0.04 1.46 1.52 3g1uB1 LYS 203 HG3 0.09 -0.05 -0.04 -0.04 1.46 1.43 3g1uB1 LYS 203 HD2 0.16 -0.06 -0.10 -0.04 1.69 1.64 3g1uB1 LYS 203 HD3 0.04 -0.01 -0.05 -0.04 1.68 1.62 3g1uB1 LYS 203 HE2 0.11 -0.06 -0.03 -0.04 2.99 2.97 3g1uB1 LYS 203 HE3 -0.11 -0.03 -0.02 -0.04 2.99 2.79 3g1uB1 ARG 204 H 0.04 0.56 -0.04 -0.55 8.46 8.47 3g1uB1 ARG 204 HA 0.03 0.01 0.51 -0.75 4.34 4.14 3g1uB1 ARG 204 HB2 0.04 0.13 0.15 -0.04 1.90 2.17 3g1uB1 ARG 204 HB3 0.04 -0.00 0.10 -0.04 1.80 1.89 3g1uB1 ARG 204 HG2 0.04 -0.06 0.07 -0.04 1.67 1.68 3g1uB1 ARG 204 HG3 0.05 0.15 0.14 -0.04 1.67 1.97 3g1uB1 ARG 204 HD2 0.05 0.12 0.14 -0.04 3.22 3.49 3g1uB1 ARG 204 HD3 0.06 -0.04 0.04 -0.04 3.22 3.24 3g1uB1 ALA 205 H 0.03 0.35 -0.30 -0.55 8.40 7.94 3g1uB1 ALA 205 HA 0.01 0.07 0.51 -0.75 4.34 4.18 3g1uB1 ALA 205 HB3 0.02 -0.02 0.12 -0.04 1.41 1.50 3g1uB1 THR 206 H 0.03 0.28 -0.01 -0.55 8.28 8.03 3g1uB1 THR 206 HA 0.02 0.22 0.78 -0.75 4.39 4.64 3g1uB1 THR 206 HB 0.03 -0.00 0.03 -0.04 4.32 4.34 3g1uB1 THR 206 HG23 0.04 -0.01 -0.14 -0.04 1.22 1.07 3g1uB1 ASP 207 H 0.02 0.47 0.16 -0.55 8.40 8.51 3g1uB1 ASP 207 HA 0.01 0.03 0.34 -0.75 4.63 4.26 3g1uB1 ASP 207 HB2 0.00 0.11 0.07 -0.04 2.71 2.85 3g1uB1 ASP 207 HB3 0.00 -0.08 0.17 -0.04 2.70 2.75 3g1uB1 VAL 208 H 0.02 -0.05 -0.53 -0.55 8.24 7.14 3g1uB1 VAL 208 HA 0.01 0.07 0.29 -0.75 4.13 3.75 3g1uB1 VAL 208 HB 0.03 0.01 -0.05 -0.04 2.12 2.07 3g1uB1 VAL 208 HG13 0.04 -0.02 -0.33 -0.04 0.97 0.62 3g1uB1 VAL 208 HG23 0.02 0.04 0.00 -0.04 0.95 0.97 3g1uB1 MET 209 H -0.01 0.13 0.14 -0.55 8.47 8.18 3g1uB1 MET 209 HA -0.03 0.04 0.67 -0.75 4.52 4.45 3g1uB1 MET 209 HB2 -0.03 0.02 0.11 -0.04 2.15 2.21 3g1uB1 MET 209 HB3 -0.04 0.01 0.10 -0.04 2.03 2.07 3g1uB1 MET 209 HG2 -0.04 0.24 -0.10 -0.04 2.63 2.69 3g1uB1 MET 209 HG3 -0.04 -0.20 -0.03 -0.04 2.56 2.25 3g1uB1 MET 209 HE3 -0.03 0.02 -0.03 -0.04 2.10 2.02 3g1uB1 ILE 210 H 0.00 0.09 0.14 -0.55 8.25 7.93 3g1uB1 ILE 210 HA 0.04 0.09 0.53 -0.75 4.18 4.08 3g1uB1 ILE 210 HB 0.23 0.03 0.08 -0.04 1.89 2.19 3g1uB1 ILE 210 HG12 0.14 0.08 -0.03 -0.04 1.49 1.63 3g1uB1 ILE 210 HG13 0.39 -0.03 -0.05 -0.04 1.21 1.48 3g1uB1 ILE 210 HG23 0.15 -0.02 -0.18 -0.04 0.93 0.84 3g1uB1 ILE 210 HD13 0.09 -0.01 -0.21 -0.04 0.88 0.71 3g1uB1 ALA 211 H 0.01 -0.00 0.07 -0.55 8.40 7.93 3g1uB1 ALA 211 HA 0.04 0.08 0.16 -0.75 4.34 3.87 3g1uB1 ALA 211 HB3 -0.01 0.04 0.14 -0.04 1.41 1.54 3g1uB1 GLY 212 H 0.00 0.63 0.24 -0.55 8.43 8.76 3g1uB1 GLY 212 HA2 -0.01 -0.00 0.38 -0.51 4.01 3.86 3g1uB1 GLY 212 HA3 -0.04 0.08 0.52 -0.51 4.01 4.06 3g1uB1 LYS 213 H -0.05 0.47 -0.35 -0.55 8.42 7.93 3g1uB1 LYS 213 HA -0.36 0.00 0.51 -0.75 4.32 3.72 3g1uB1 LYS 213 HB2 -0.04 0.00 0.02 -0.04 1.87 1.82 3g1uB1 LYS 213 HB3 -0.04 0.00 -0.01 -0.04 1.79 1.70 3g1uB1 LYS 213 HG2 -0.13 0.00 -0.18 -0.04 1.46 1.11 3g1uB1 LYS 213 HG3 -0.11 0.00 -0.01 -0.04 1.46 1.30 3g1uB1 LYS 213 HD2 -1.54 -0.08 0.02 -0.04 1.69 0.05 3g1uB1 LYS 213 HD3 -0.54 -0.01 -0.27 -0.04 1.68 0.82 3g1uB1 LYS 213 HE2 -0.28 -0.03 -0.03 -0.04 2.99 2.61 3g1uB1 LYS 213 HE3 -0.16 0.00 -0.04 -0.04 2.99 2.75 3g1uB1 THR 214 H 0.66 0.21 0.27 -0.55 8.28 8.87 3g1uB1 THR 214 HA 0.05 0.30 0.99 -0.75 4.39 4.98 3g1uB1 THR 214 HB 0.06 0.06 0.20 -0.04 4.32 4.59 3g1uB1 THR 214 HG23 -0.04 -0.02 -0.15 -0.04 1.22 0.97 3g1uB1 CYS 215 H -0.01 0.88 0.35 -0.55 8.50 9.17 3g1uB1 CYS 215 HA -0.12 0.19 1.14 -0.75 4.58 5.03 3g1uB1 CYS 215 HB2 -0.02 -0.03 -0.08 -0.04 2.97 2.80 3g1uB1 CYS 215 HB3 -0.04 -0.04 -0.13 -0.04 2.97 2.72 3g1uB1 CYS 216 H -0.27 0.82 0.38 -0.55 8.50 8.88 3g1uB1 CYS 216 HA -0.10 0.35 1.05 -0.75 4.58 5.13 3g1uB1 CYS 216 HB2 -0.25 0.03 -0.02 -0.04 2.97 2.68 3g1uB1 CYS 216 HB3 -0.35 -0.02 0.22 -0.04 2.97 2.78 3g1uB1 VAL 217 H -0.07 0.78 0.28 -0.55 8.24 8.67 3g1uB1 VAL 217 HA -0.01 0.19 0.99 -0.75 4.13 4.55 3g1uB1 VAL 217 HB -0.09 0.04 0.06 -0.04 2.12 2.10 3g1uB1 VAL 217 HG13 -0.01 0.02 -0.14 -0.04 0.97 0.79 3g1uB1 VAL 217 HG23 -0.06 -0.01 -0.25 -0.04 0.95 0.59 3g1uB1 CYS 218 H 0.02 0.76 0.42 -0.55 8.50 9.15 3g1uB1 CYS 218 HA 0.00 0.04 0.69 -0.75 4.58 4.56 3g1uB1 CYS 218 HB2 0.03 -0.19 0.34 -0.04 2.97 3.11 3g1uB1 CYS 218 HB3 0.01 -0.03 0.06 -0.04 2.97 2.97 3g1uB1 GLY 219 H 0.02 0.73 0.31 -0.55 8.43 8.94 3g1uB1 GLY 219 HA2 0.04 -0.06 0.46 -0.51 4.01 3.94 3g1uB1 GLY 219 HA3 0.03 -0.01 0.66 -0.51 4.01 4.18 3g1uB1 TYR 220 H 0.10 0.06 0.09 -0.55 8.29 7.99 3g1uB1 TYR 220 HA -0.06 0.16 0.74 -0.75 4.56 4.64 3g1uB1 TYR 220 HB2 -0.05 0.06 -0.26 -0.04 3.06 2.78 3g1uB1 TYR 220 HB3 -0.03 -0.07 0.04 -0.04 2.98 2.88 3g1uB1 TYR 220 HD2 -0.08 0.03 -0.02 -0.04 7.15 7.03 3g1uB1 TYR 220 HE2 -0.13 0.04 -0.17 -0.04 6.85 6.56 3g1uB1 GLY 221 H -0.02 0.02 -0.01 -0.55 8.43 7.88 3g1uB1 GLY 221 HA2 -0.06 0.25 0.67 -0.51 4.01 4.36 3g1uB1 GLY 221 HA3 -0.04 0.00 0.40 -0.51 4.01 3.87 3g1uB1 ASP 222 H -0.06 0.19 0.12 -0.55 8.40 8.10 3g1uB1 ASP 222 HA -0.23 0.21 0.40 -0.75 4.63 4.25 3g1uB1 ASP 222 HB2 -0.02 -0.04 0.11 -0.04 2.71 2.72 3g1uB1 ASP 222 HB3 -0.07 -0.12 -0.01 -0.04 2.70 2.45 3g1uB1 VAL 223 H -0.06 0.04 -0.26 -0.55 8.24 7.41 3g1uB1 VAL 223 HA -0.04 0.18 0.34 -0.75 4.13 3.86 3g1uB1 VAL 223 HB -0.01 0.02 0.08 -0.04 2.12 2.16 3g1uB1 VAL 223 HG13 0.01 0.02 -0.14 -0.04 0.97 0.82 3g1uB1 VAL 223 HG23 0.02 -0.01 0.02 -0.04 0.95 0.94 3g1uB1 GLY 224 H -0.09 -0.02 -0.24 -0.55 8.43 7.54 3g1uB1 GLY 224 HA2 -0.04 0.04 0.28 -0.51 4.01 3.77 3g1uB1 GLY 224 HA3 -0.05 0.24 0.13 -0.51 4.01 3.81 3g1uB1 LYS 225 H -0.39 0.44 -0.40 -0.55 8.42 7.53 3g1uB1 LYS 225 HA -0.58 0.10 0.29 -0.75 4.32 3.37 3g1uB1 LYS 225 HB2 -0.41 -0.03 0.04 -0.04 1.87 1.43 3g1uB1 LYS 225 HB3 -0.36 0.03 -0.11 -0.04 1.79 1.31 3g1uB1 LYS 225 HG2 -1.11 0.04 -0.05 -0.04 1.46 0.30 3g1uB1 LYS 225 HG3 -1.20 0.09 -0.13 -0.04 1.46 0.17 3g1uB1 LYS 225 HD2 -0.42 -0.14 -0.15 -0.04 1.69 0.94 3g1uB1 LYS 225 HD3 -0.38 0.04 -0.07 -0.04 1.68 1.22 3g1uB1 LYS 225 HE2 -0.19 -0.00 -0.06 -0.04 2.99 2.71 3g1uB1 LYS 225 HE3 -0.14 0.04 -0.06 -0.04 2.99 2.79 3g1uB1 GLY 226 H -0.19 0.35 -0.22 -0.55 8.43 7.83 3g1uB1 GLY 226 HA2 -0.10 0.08 0.45 -0.51 4.01 3.94 3g1uB1 GLY 226 HA3 -0.10 0.10 0.36 -0.51 4.01 3.85 3g1uB1 CYS 227 H -0.08 0.48 -0.21 -0.55 8.50 8.14 3g1uB1 CYS 227 HA -0.03 0.04 0.34 -0.75 4.58 4.17 3g1uB1 CYS 227 HB2 -0.04 0.08 0.07 -0.04 2.97 3.04 3g1uB1 CYS 227 HB3 -0.02 -0.02 -0.09 -0.04 2.97 2.80 3g1uB1 ALA 228 H -0.07 0.71 -0.07 -0.55 8.40 8.43 3g1uB1 ALA 228 HA -0.11 -0.03 0.33 -0.75 4.34 3.78 3g1uB1 ALA 228 HB3 -0.36 0.03 0.02 -0.04 1.41 1.06 3g1uB1 ALA 229 H -0.01 0.38 -0.36 -0.55 8.40 7.87 3g1uB1 ALA 229 HA 0.14 0.07 0.29 -0.75 4.34 4.08 3g1uB1 ALA 229 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 3g1uB1 ALA 230 H -0.05 0.42 -0.22 -0.55 8.40 8.01 3g1uB1 ALA 230 HA -0.20 0.06 0.45 -0.75 4.34 3.89 3g1uB1 ALA 230 HB3 -0.12 -0.00 0.19 -0.04 1.41 1.44 3g1uB1 LEU 231 H -0.05 0.49 -0.13 -0.55 8.37 8.14 3g1uB1 LEU 231 HA -0.02 0.01 0.30 -0.75 4.35 3.89 3g1uB1 LEU 231 HB2 -0.00 0.05 -0.01 -0.04 1.64 1.64 3g1uB1 LEU 231 HB3 0.02 -0.02 -0.12 -0.04 1.64 1.47 3g1uB1 LEU 231 HG -0.02 0.09 -0.02 -0.04 1.64 1.64 3g1uB1 LEU 231 HD13 -0.02 -0.03 -0.24 -0.04 0.93 0.60 3g1uB1 LEU 231 HD23 0.03 -0.01 -0.15 -0.04 0.89 0.71 3g1uB1 ARG 232 H 0.06 0.60 -0.09 -0.55 8.46 8.47 3g1uB1 ARG 232 HA 0.08 0.17 0.53 -0.75 4.34 4.37 3g1uB1 ARG 232 HB2 0.28 -0.06 0.10 -0.04 1.90 2.19 3g1uB1 ARG 232 HB3 0.14 0.08 0.14 -0.04 1.80 2.12 3g1uB1 ARG 232 HG2 0.04 -0.02 -0.10 -0.04 1.67 1.56 3g1uB1 ARG 232 HG3 0.06 -0.00 0.05 -0.04 1.67 1.74 3g1uB1 ARG 232 HD2 0.10 -0.03 -0.04 -0.04 3.22 3.20 3g1uB1 ARG 232 HD3 0.05 -0.02 -0.03 -0.04 3.22 3.18 3g1uB1 ALA 233 H -0.03 0.56 -0.20 -0.55 8.40 8.19 3g1uB1 ALA 233 HA 0.04 0.02 0.43 -0.75 4.34 4.07 3g1uB1 ALA 233 HB3 -0.11 0.02 0.13 -0.04 1.41 1.41 3g1uB1 PHE 234 H 0.03 0.34 -0.27 -0.55 8.34 7.88 3g1uB1 PHE 234 HA 0.01 0.13 0.66 -0.75 4.62 4.66 3g1uB1 PHE 234 HB2 0.01 0.07 0.07 -0.04 3.15 3.26 3g1uB1 PHE 234 HB3 0.01 -0.18 0.15 -0.04 3.06 3.00 3g1uB1 PHE 234 HD2 0.01 0.03 -0.15 -0.04 7.28 7.14 3g1uB1 PHE 234 HE2 0.02 -0.03 -0.04 -0.04 7.38 7.28 3g1uB1 PHE 234 HZ 0.02 -0.02 -0.01 -0.04 7.32 7.26 3g1uB1 GLY 235 H 0.12 0.50 -0.50 -0.55 8.43 8.00 3g1uB1 GLY 235 HA2 0.06 0.11 0.29 -0.51 4.01 3.96 3g1uB1 GLY 235 HA3 0.06 -0.00 0.56 -0.51 4.01 4.11 3g1uB1 ALA 236 H 0.08 0.43 -0.04 -0.55 8.40 8.33 3g1uB1 ALA 236 HA 0.03 0.13 0.84 -0.75 4.34 4.59 3g1uB1 ALA 236 HB3 0.04 -0.03 -0.21 -0.04 1.41 1.17 3g1uB1 ARG 237 H 0.04 0.81 0.28 -0.55 8.46 9.04 3g1uB1 ARG 237 HA 0.06 0.16 0.89 -0.75 4.34 4.69 3g1uB1 ARG 237 HB2 0.03 0.05 0.04 -0.04 1.90 1.98 3g1uB1 ARG 237 HB3 0.03 -0.03 0.20 -0.04 1.80 1.96 3g1uB1 ARG 237 HG2 0.03 -0.07 -0.21 -0.04 1.67 1.37 3g1uB1 ARG 237 HG3 0.04 0.05 0.02 -0.04 1.67 1.73 3g1uB1 ARG 237 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.15 3g1uB1 ARG 237 HD3 0.02 0.03 -0.01 -0.04 3.22 3.22 3g1uB1 VAL 238 H 0.14 0.26 0.06 -0.55 8.24 8.14 3g1uB1 VAL 238 HA -0.01 0.19 0.85 -0.75 4.13 4.41 3g1uB1 VAL 238 HB 0.12 0.04 0.07 -0.04 2.12 2.31 3g1uB1 VAL 238 HG13 -0.24 -0.04 -0.22 -0.04 0.97 0.42 3g1uB1 VAL 238 HG23 0.03 0.02 -0.20 -0.04 0.95 0.76 3g1uB1 VAL 239 H -0.05 0.78 0.42 -0.55 8.24 8.84 3g1uB1 VAL 239 HA -0.01 0.25 0.91 -0.75 4.13 4.53 3g1uB1 VAL 239 HB -0.06 -0.04 0.09 -0.04 2.12 2.07 3g1uB1 VAL 239 HG13 -0.03 -0.01 -0.27 -0.04 0.97 0.62 3g1uB1 VAL 239 HG23 -0.01 0.00 -0.13 -0.04 0.95 0.77 3g1uB1 VAL 240 H -0.07 0.76 0.27 -0.55 8.24 8.66 3g1uB1 VAL 240 HA -0.09 0.29 0.88 -0.75 4.13 4.45 3g1uB1 VAL 240 HB -0.19 0.07 0.00 -0.04 2.12 1.96 3g1uB1 VAL 240 HG13 -0.19 -0.03 -0.26 -0.04 0.97 0.45 3g1uB1 VAL 240 HG23 -0.44 0.00 -0.18 -0.04 0.95 0.30 3g1uB1 THR 241 H -0.03 0.45 0.37 -0.55 8.28 8.53 3g1uB1 THR 241 HA -0.03 0.36 1.00 -0.75 4.39 4.97 3g1uB1 THR 241 HB -0.02 0.04 0.16 -0.04 4.32 4.46 3g1uB1 THR 241 HG23 -0.03 0.05 -0.25 -0.04 1.22 0.95 3g1uB1 GLU 242 H -0.01 0.45 0.18 -0.55 8.60 8.67 3g1uB1 GLU 242 HA 0.02 -0.05 0.63 -0.75 4.29 4.14 3g1uB1 GLU 242 HB2 -0.01 0.10 -0.24 -0.04 2.09 1.90 3g1uB1 GLU 242 HB3 0.01 0.06 -0.13 -0.04 1.99 1.89 3g1uB1 GLU 242 HG2 0.07 0.15 -0.12 -0.04 2.34 2.39 3g1uB1 GLU 242 HG3 0.07 0.07 -0.29 -0.04 2.34 2.15 3g1uB1 VAL 243 H 0.02 0.00 0.17 -0.55 8.24 7.88 3g1uB1 VAL 243 HA 0.00 0.29 0.88 -0.75 4.13 4.55 3g1uB1 VAL 243 HB 0.01 0.09 0.09 -0.04 2.12 2.26 3g1uB1 VAL 243 HG13 0.01 0.01 -0.06 -0.04 0.97 0.88 3g1uB1 VAL 243 HG23 0.01 -0.02 0.01 -0.04 0.95 0.91 3g1uB1 ASP 244 H 0.02 -0.10 0.12 -0.55 8.40 7.90 3g1uB1 ASP 244 HA 0.01 0.32 0.74 -0.75 4.63 4.95 3g1uB1 ASP 244 HB2 0.02 0.06 0.11 -0.04 2.71 2.85 3g1uB1 ASP 244 HB3 0.03 -0.14 0.18 -0.04 2.70 2.73 3g1uB1 PRO 245 HA 0.00 0.10 0.33 -0.51 4.44 4.36 3g1uB1 PRO 245 HB2 0.00 0.08 -0.03 -0.04 2.28 2.29 3g1uB1 PRO 245 HB3 0.00 0.10 0.07 -0.04 2.02 2.15 3g1uB1 PRO 245 HG2 0.01 -0.00 0.10 -0.04 2.03 2.09 3g1uB1 PRO 245 HG3 0.00 0.13 0.09 -0.04 2.03 2.20 3g1uB1 PRO 245 HD2 0.01 0.07 0.28 -0.04 3.68 4.00 3g1uB1 PRO 245 HD3 0.00 0.30 0.20 -0.04 3.65 4.11 3g1uB1 ILE 246 H 0.02 0.12 -0.18 -0.55 8.25 7.66 3g1uB1 ILE 246 HA 0.02 0.16 0.45 -0.75 4.18 4.06 3g1uB1 ILE 246 HB 0.03 -0.10 0.08 -0.04 1.89 1.85 3g1uB1 ILE 246 HG12 0.02 0.08 0.03 -0.04 1.49 1.57 3g1uB1 ILE 246 HG13 0.01 -0.05 0.04 -0.04 1.21 1.17 3g1uB1 ILE 246 HG23 0.03 0.03 -0.11 -0.04 0.93 0.84 3g1uB1 ILE 246 HD13 0.01 0.02 0.02 -0.04 0.88 0.88 3g1uB1 ASN 247 H 0.04 0.05 -0.18 -0.55 8.53 7.90 3g1uB1 ASN 247 HA 0.13 0.14 0.40 -0.75 4.76 4.68 3g1uB1 ASN 247 HB2 0.08 -0.07 0.08 -0.04 2.88 2.93 3g1uB1 ASN 247 HB3 0.19 0.11 0.02 -0.04 2.79 3.07 3g1uB1 ASN 247 HD21 0.02 -0.05 0.01 -0.04 7.03 6.97 3g1uB1 ASN 247 HD22 0.04 0.42 0.02 -0.04 7.74 8.17 3g1uB1 ALA 248 H 0.02 0.40 -0.24 -0.55 8.40 8.03 3g1uB1 ALA 248 HA -0.06 0.02 0.32 -0.75 4.34 3.86 3g1uB1 ALA 248 HB3 -0.01 0.01 -0.03 -0.04 1.41 1.34 3g1uB1 LEU 249 H 0.00 0.54 -0.14 -0.55 8.37 8.22 3g1uB1 LEU 249 HA -0.01 0.05 0.51 -0.75 4.35 4.14 3g1uB1 LEU 249 HB2 0.00 0.05 0.14 -0.04 1.64 1.80 3g1uB1 LEU 249 HB3 0.01 0.06 0.15 -0.04 1.64 1.82 3g1uB1 LEU 249 HG 0.01 0.00 -0.11 -0.04 1.64 1.50 3g1uB1 LEU 249 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.92 3g1uB1 LEU 249 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 3g1uB1 GLN 250 H 0.04 0.43 -0.17 -0.55 8.47 8.22 3g1uB1 GLN 250 HA 0.05 0.05 0.44 -0.75 4.36 4.15 3g1uB1 GLN 250 HB2 0.24 0.07 0.13 -0.04 2.15 2.55 3g1uB1 GLN 250 HB3 0.19 -0.02 -0.01 -0.04 2.02 2.14 3g1uB1 GLN 250 HG2 0.06 -0.01 0.02 -0.04 2.40 2.44 3g1uB1 GLN 250 HG3 0.07 0.25 0.11 -0.04 2.39 2.77 3g1uB1 GLN 250 HE21 0.03 -0.05 -0.04 -0.04 6.97 6.87 3g1uB1 GLN 250 HE22 0.04 0.04 -0.03 -0.04 7.69 7.70 3g1uB1 ALA 251 H -0.13 0.49 -0.16 -0.55 8.40 8.05 3g1uB1 ALA 251 HA -0.38 0.02 0.37 -0.75 4.34 3.59 3g1uB1 ALA 251 HB3 -0.75 0.01 0.02 -0.04 1.41 0.65 3g1uB1 SER 252 H -0.07 0.45 -0.16 -0.55 8.46 8.14 3g1uB1 SER 252 HA -0.04 0.23 0.48 -0.75 4.49 4.41 3g1uB1 SER 252 HB2 -0.03 0.08 0.10 -0.04 3.95 4.07 3g1uB1 SER 252 HB3 -0.03 -0.04 0.07 -0.04 3.93 3.89 3g1uB1 MET 253 H -0.02 0.47 -0.19 -0.55 8.47 8.19 3g1uB1 MET 253 HA -0.03 0.03 0.40 -0.75 4.52 4.17 3g1uB1 MET 253 HB2 0.01 0.07 0.12 -0.04 2.15 2.31 3g1uB1 MET 253 HB3 -0.00 -0.05 0.10 -0.04 2.03 2.03 3g1uB1 MET 253 HG2 -0.00 0.22 0.07 -0.04 2.63 2.88 3g1uB1 MET 253 HG3 0.01 -0.09 -0.03 -0.04 2.56 2.41 3g1uB1 MET 253 HE3 -0.01 -0.02 -0.10 -0.04 2.10 1.93 3g1uB1 GLU 254 H -0.03 0.30 -0.54 -0.55 8.60 7.78 3g1uB1 GLU 254 HA -0.07 0.11 0.71 -0.75 4.29 4.29 3g1uB1 GLU 254 HB2 0.08 0.04 0.05 -0.04 2.09 2.23 3g1uB1 GLU 254 HB3 0.00 -0.07 0.11 -0.04 1.99 2.00 3g1uB1 GLU 254 HG2 0.10 0.45 0.02 -0.04 2.34 2.87 3g1uB1 GLU 254 HG3 0.31 -0.15 -0.09 -0.04 2.34 2.37 3g1uB1 GLY 255 H -0.14 0.32 -0.31 -0.55 8.43 7.75 3g1uB1 GLY 255 HA2 -0.14 0.02 0.23 -0.51 4.01 3.62 3g1uB1 GLY 255 HA3 -0.27 0.11 0.58 -0.51 4.01 3.92 3g1uB1 TYR 256 H -0.11 0.44 0.10 -0.55 8.29 8.17 3g1uB1 TYR 256 HA -0.05 0.20 0.85 -0.75 4.56 4.79 3g1uB1 TYR 256 HB2 -0.20 -0.09 -0.12 -0.04 3.06 2.62 3g1uB1 TYR 256 HB3 -0.11 0.05 -0.07 -0.04 2.98 2.81 3g1uB1 TYR 256 HD2 -0.13 0.08 0.01 -0.04 7.15 7.06 3g1uB1 TYR 256 HE2 0.08 -0.03 -0.07 -0.04 6.85 6.80 3g1uB1 GLN 257 H 0.06 0.20 0.19 -0.55 8.47 8.38 3g1uB1 GLN 257 HA -0.00 0.07 0.67 -0.75 4.36 4.34 3g1uB1 GLN 257 HB2 0.00 0.06 0.11 -0.04 2.15 2.28 3g1uB1 GLN 257 HB3 0.01 -0.04 0.11 -0.04 2.02 2.06 3g1uB1 GLN 257 HG2 -0.01 -0.03 -0.37 -0.04 2.40 1.95 3g1uB1 GLN 257 HG3 -0.01 0.03 0.01 -0.04 2.39 2.37 3g1uB1 GLN 257 HE21 -0.01 0.01 -0.06 -0.04 6.97 6.87 3g1uB1 GLN 257 HE22 -0.01 0.02 -0.07 -0.04 7.69 7.59 3g1uB1 VAL 258 H -0.02 0.20 0.17 -0.55 8.24 8.04 3g1uB1 VAL 258 HA -0.05 0.34 0.95 -0.75 4.13 4.61 3g1uB1 VAL 258 HB -0.04 -0.02 0.14 -0.04 2.12 2.17 3g1uB1 VAL 258 HG13 -0.04 -0.04 -0.12 -0.04 0.97 0.73 3g1uB1 VAL 258 HG23 -0.09 0.07 -0.09 -0.04 0.95 0.81 3g1uB1 ALA 259 H -0.03 0.62 0.24 -0.55 8.40 8.68 3g1uB1 ALA 259 HA -0.02 0.14 0.72 -0.75 4.34 4.43 3g1uB1 ALA 259 HB3 -0.02 -0.00 -0.13 -0.04 1.41 1.21 3g1uB1 LEU 260 H -0.02 0.15 0.14 -0.55 8.37 8.09 3g1uB1 LEU 260 HA -0.02 0.15 0.72 -0.75 4.35 4.45 3g1uB1 LEU 260 HB2 -0.01 -0.06 0.09 -0.04 1.64 1.62 3g1uB1 LEU 260 HB3 -0.01 -0.07 0.12 -0.04 1.64 1.64 3g1uB1 LEU 260 HG -0.01 0.02 0.02 -0.04 1.64 1.63 3g1uB1 LEU 260 HD13 -0.01 0.03 0.01 -0.04 0.93 0.92 3g1uB1 LEU 260 HD23 -0.01 0.02 0.01 -0.04 0.89 0.87 3g1uB1 VAL 261 H -0.05 0.19 0.14 -0.55 8.24 7.97 3g1uB1 VAL 261 HA -0.04 0.12 0.41 -0.75 4.13 3.86 3g1uB1 VAL 261 HB -0.28 0.00 0.13 -0.04 2.12 1.93 3g1uB1 VAL 261 HG13 -0.54 0.02 -0.09 -0.04 0.97 0.32 3g1uB1 VAL 261 HG23 -0.11 0.03 0.02 -0.04 0.95 0.85 3g1uB1 GLU 262 H -0.02 0.07 -0.18 -0.55 8.60 7.93 3g1uB1 GLU 262 HA 0.02 0.12 0.36 -0.75 4.29 4.04 3g1uB1 GLU 262 HB2 -0.01 0.09 -0.01 -0.04 2.09 2.12 3g1uB1 GLU 262 HB3 0.04 0.08 0.06 -0.04 1.99 2.13 3g1uB1 GLU 262 HG2 0.00 -0.08 0.01 -0.04 2.34 2.23 3g1uB1 GLU 262 HG3 0.00 0.09 -0.00 -0.04 2.34 2.39 3g1uB1 ASP 263 H -0.01 0.09 -0.43 -0.55 8.40 7.50 3g1uB1 ASP 263 HA -0.01 0.12 0.49 -0.75 4.63 4.48 3g1uB1 ASP 263 HB2 -0.02 0.10 0.06 -0.04 2.71 2.81 3g1uB1 ASP 263 HB3 -0.01 0.07 0.03 -0.04 2.70 2.75 3g1uB1 VAL 264 H -0.00 0.32 -0.26 -0.55 8.24 7.76 3g1uB1 VAL 264 HA -0.01 0.26 0.93 -0.75 4.13 4.56 3g1uB1 VAL 264 HB -0.07 -0.04 0.03 -0.04 2.12 2.00 3g1uB1 VAL 264 HG13 -0.03 0.00 -0.21 -0.04 0.97 0.69 3g1uB1 VAL 264 HG23 -0.04 0.02 -0.15 -0.04 0.95 0.75 3g1uB1 MET 265 H 0.05 0.25 -0.08 -0.55 8.47 8.14 3g1uB1 MET 265 HA 0.41 -0.01 0.19 -0.75 4.52 4.36 3g1uB1 MET 265 HB2 0.12 -0.01 -0.01 -0.04 2.15 2.20 3g1uB1 MET 265 HB3 0.06 0.02 -0.03 -0.04 2.03 2.04 3g1uB1 MET 265 HG2 0.05 0.08 0.05 -0.04 2.63 2.76 3g1uB1 MET 265 HG3 0.13 0.10 -0.23 -0.04 2.56 2.52 3g1uB1 MET 265 HE3 -0.19 0.04 0.04 -0.04 2.10 1.95 3g1uB1 ALA 266 H 0.07 0.06 -0.41 -0.55 8.40 7.56 3g1uB1 ALA 266 HA 0.12 0.44 0.51 -0.75 4.34 4.65 3g1uB1 ALA 266 HB3 0.05 -0.01 0.02 -0.04 1.41 1.43 3g1uB1 ASP 267 H 0.01 0.22 -0.23 -0.55 8.40 7.85 3g1uB1 ASP 267 HA -0.07 0.21 0.81 -0.75 4.63 4.82 3g1uB1 ASP 267 HB2 -0.04 -0.01 0.03 -0.04 2.71 2.65 3g1uB1 ASP 267 HB3 -0.05 -0.01 0.06 -0.04 2.70 2.66 3g1uB1 ALA 268 H -0.09 0.40 0.02 -0.55 8.40 8.18 3g1uB1 ALA 268 HA -0.20 -0.01 0.35 -0.75 4.34 3.72 3g1uB1 ALA 268 HB3 -0.72 -0.01 -0.05 -0.04 1.41 0.58 3g1uB1 HIS 269 H -0.00 0.58 0.46 -0.55 8.41 8.91 3g1uB1 HIS 269 HA 0.02 0.17 0.75 -0.75 4.63 4.82 3g1uB1 HIS 269 HB2 -0.02 -0.03 0.18 -0.04 3.26 3.35 3g1uB1 HIS 269 HB3 0.02 0.02 0.08 -0.04 3.20 3.28 3g1uB1 HIS 269 HD2 0.03 0.04 0.02 -0.04 6.97 7.01 3g1uB1 HIS 269 HE1 0.00 0.06 0.11 -0.04 7.75 7.87 3g1uB1 ILE 270 H -0.13 0.30 0.24 -0.55 8.25 8.12 3g1uB1 ILE 270 HA 0.11 0.30 1.01 -0.75 4.18 4.84 3g1uB1 ILE 270 HB 0.00 -0.08 0.00 -0.04 1.89 1.78 3g1uB1 ILE 270 HG12 0.09 0.05 -0.06 -0.04 1.49 1.52 3g1uB1 ILE 270 HG13 0.09 -0.07 -0.67 -0.04 1.21 0.53 3g1uB1 ILE 270 HG23 0.06 -0.02 -0.20 -0.04 0.93 0.73 3g1uB1 ILE 270 HD13 0.05 0.01 -0.15 -0.04 0.88 0.74 3g1uB1 PHE 271 H 0.29 0.82 0.41 -0.55 8.34 9.31 3g1uB1 PHE 271 HA 0.01 0.22 1.08 -0.75 4.62 5.17 3g1uB1 PHE 271 HB2 0.04 -0.06 0.18 -0.04 3.15 3.27 3g1uB1 PHE 271 HB3 -0.01 -0.09 0.02 -0.04 3.06 2.94 3g1uB1 PHE 271 HD2 -0.01 0.04 -0.14 -0.04 7.28 7.14 3g1uB1 PHE 271 HE2 -0.02 0.04 -0.14 -0.04 7.38 7.23 3g1uB1 PHE 271 HZ 0.00 0.33 0.02 -0.04 7.32 7.64 3g1uB1 VAL 272 H 0.08 0.80 0.34 -0.55 8.24 8.92 3g1uB1 VAL 272 HA 0.09 0.34 1.01 -0.75 4.13 4.82 3g1uB1 VAL 272 HB 0.02 -0.03 0.05 -0.04 2.12 2.12 3g1uB1 VAL 272 HG13 0.03 -0.04 -0.23 -0.04 0.97 0.70 3g1uB1 VAL 272 HG23 0.04 0.03 -0.35 -0.04 0.95 0.62 3g1uB1 THR 273 H 0.07 0.45 0.39 -0.55 8.28 8.65 3g1uB1 THR 273 HA 0.04 0.15 0.96 -0.75 4.39 4.78 3g1uB1 THR 273 HB 0.04 -0.08 0.12 -0.04 4.32 4.36 3g1uB1 THR 273 HG23 0.05 0.06 -0.09 -0.04 1.22 1.19 3g1uB1 THR 274 H 0.03 0.63 0.36 -0.55 8.28 8.75 3g1uB1 THR 274 HA 0.03 0.02 0.86 -0.75 4.39 4.55 3g1uB1 THR 274 HB 0.00 -0.15 -0.02 -0.04 4.32 4.11 3g1uB1 THR 274 HG23 0.01 0.06 -0.34 -0.04 1.22 0.90 3g1uB1 THR 275 H 0.04 0.10 0.10 -0.55 8.28 7.96 3g1uB1 THR 275 HA 0.03 0.12 0.25 -0.75 4.39 4.04 3g1uB1 THR 275 HB 0.03 0.08 0.03 -0.04 4.32 4.43 3g1uB1 THR 275 HG23 0.02 0.01 -0.11 -0.04 1.22 1.10 3g1uB1 GLY 276 H 0.05 0.03 0.04 -0.55 8.43 8.00 3g1uB1 GLY 276 HA2 0.08 -0.15 0.35 -0.51 4.01 3.78 3g1uB1 GLY 276 HA3 0.06 0.15 0.67 -0.51 4.01 4.38 3g1uB1 ASN 277 H 0.06 -0.06 -0.15 -0.55 8.53 7.82 3g1uB1 ASN 277 HA 0.07 0.22 0.72 -0.75 4.76 5.01 3g1uB1 ASN 277 HB2 0.04 0.01 -0.23 -0.04 2.88 2.66 3g1uB1 ASN 277 HB3 0.03 0.00 -0.12 -0.04 2.79 2.67 3g1uB1 ASN 277 HD21 0.02 0.06 -0.02 -0.04 7.03 7.05 3g1uB1 ASN 277 HD22 0.02 -0.08 -0.05 -0.04 7.74 7.59 3g1uB1 ASP 278 H 0.04 0.19 0.06 -0.55 8.40 8.14 3g1uB1 ASP 278 HA 0.05 0.04 0.40 -0.75 4.63 4.37 3g1uB1 ASP 278 HB2 0.02 0.03 0.02 -0.04 2.71 2.74 3g1uB1 ASP 278 HB3 0.02 0.09 -0.00 -0.04 2.70 2.76 3g1uB1 ASP 279 H 0.02 0.53 0.24 -0.55 8.40 8.64 3g1uB1 ASP 279 HA -0.01 -0.01 0.22 -0.75 4.63 4.08 3g1uB1 ASP 279 HB2 -0.01 0.15 -0.15 -0.04 2.71 2.66 3g1uB1 ASP 279 HB3 -0.04 -0.03 0.06 -0.04 2.70 2.65 3g1uB1 ILE 280 H 0.01 0.63 0.19 -0.55 8.25 8.53 3g1uB1 ILE 280 HA 0.01 0.16 0.74 -0.75 4.18 4.33 3g1uB1 ILE 280 HB 0.01 0.02 0.08 -0.04 1.89 1.95 3g1uB1 ILE 280 HG12 0.03 0.06 -0.12 -0.04 1.49 1.42 3g1uB1 ILE 280 HG13 0.03 -0.23 0.00 -0.04 1.21 0.96 3g1uB1 ILE 280 HG23 -0.01 -0.03 -0.05 -0.04 0.93 0.81 3g1uB1 ILE 280 HD13 0.02 0.02 -0.29 -0.04 0.88 0.59 3g1uB1 ILE 281 H -0.04 0.39 0.25 -0.55 8.25 8.31 3g1uB1 ILE 281 HA -0.09 0.16 0.81 -0.75 4.18 4.31 3g1uB1 ILE 281 HB -0.09 -0.10 0.16 -0.04 1.89 1.81 3g1uB1 ILE 281 HG12 -0.04 -0.12 -0.21 -0.04 1.49 1.08 3g1uB1 ILE 281 HG13 -0.05 0.04 -0.10 -0.04 1.21 1.06 3g1uB1 ILE 281 HG23 -0.60 0.03 -0.11 -0.04 0.93 0.20 3g1uB1 ILE 281 HD13 -0.20 0.07 -0.11 -0.04 0.88 0.60 3g1uB1 THR 282 H 0.02 0.21 0.10 -0.55 8.28 8.06 3g1uB1 THR 282 HA -0.30 0.20 0.94 -0.75 4.39 4.49 3g1uB1 THR 282 HB -0.34 -0.02 0.10 -0.04 4.32 4.01 3g1uB1 THR 282 HG23 -0.11 0.04 -0.43 -0.04 1.22 0.69 3g1uB1 SER 283 H -0.60 0.20 0.15 -0.55 8.46 7.67 3g1uB1 SER 283 HA -1.37 0.11 0.48 -0.75 4.49 2.96 3g1uB1 SER 283 HB2 -1.57 0.12 0.06 -0.04 3.95 2.52 3g1uB1 SER 283 HB3 -2.55 -0.00 0.12 -0.04 3.93 1.46 3g1uB1 ASP 284 H -0.59 -0.02 -0.40 -0.55 8.40 6.84 3g1uB1 ASP 284 HA -0.25 0.22 0.54 -0.75 4.63 4.39 3g1uB1 ASP 284 HB2 -0.66 -0.07 -0.02 -0.04 2.71 1.92 3g1uB1 ASP 284 HB3 -0.32 0.06 0.07 -0.04 2.70 2.47 3g1uB1 HIS 285 H -0.51 0.38 -0.37 -0.55 8.41 7.37 3g1uB1 HIS 285 HA -0.05 0.26 0.91 -0.75 4.63 4.99 3g1uB1 HIS 285 HB2 -0.59 -0.04 0.09 -0.04 3.26 2.68 3g1uB1 HIS 285 HB3 -0.31 0.07 -0.05 -0.04 3.20 2.87 3g1uB1 HIS 285 HD2 -0.10 0.14 -0.22 -0.04 6.97 6.75 3g1uB1 HIS 285 HE1 -0.14 0.19 -0.03 -0.04 7.75 7.72 3g1uB1 PHE 286 H -0.42 0.26 0.10 -0.55 8.34 7.73 3g1uB1 PHE 286 HA -0.06 0.05 0.27 -0.75 4.62 4.13 3g1uB1 PHE 286 HB2 -0.01 0.04 0.04 -0.04 3.15 3.18 3g1uB1 PHE 286 HB3 0.12 0.05 -0.07 -0.04 3.06 3.12 3g1uB1 PHE 286 HD2 -0.12 0.04 -0.14 -0.04 7.28 7.02 3g1uB1 PHE 286 HE2 -0.03 -0.01 -0.14 -0.04 7.38 7.17 3g1uB1 PHE 286 HZ -0.02 -0.12 -0.25 -0.04 7.32 6.90 3g1uB1 PRO 287 HA 0.01 0.05 0.31 -0.51 4.44 4.31 3g1uB1 PRO 287 HB2 -0.52 0.06 -0.12 -0.04 2.28 1.66 3g1uB1 PRO 287 HB3 -0.07 -0.02 0.06 -0.04 2.02 1.94 3g1uB1 PRO 287 HG2 -0.02 0.10 0.00 -0.04 2.03 2.07 3g1uB1 PRO 287 HG3 0.22 -0.03 0.00 -0.04 2.03 2.18 3g1uB1 PRO 287 HD2 -0.05 0.10 -0.51 -0.04 3.68 3.18 3g1uB1 PRO 287 HD3 -0.02 -0.06 -0.04 -0.04 3.65 3.49 3g1uB1 HIS 288 H 0.00 0.40 -0.44 -0.55 8.41 7.83 3g1uB1 HIS 288 HA 0.05 0.17 0.77 -0.75 4.63 4.86 3g1uB1 HIS 288 HB2 0.05 0.02 -0.04 -0.04 3.26 3.24 3g1uB1 HIS 288 HB3 0.04 -0.05 0.05 -0.04 3.20 3.20 3g1uB1 HIS 288 HD2 -0.02 0.10 -0.15 -0.04 6.97 6.86 3g1uB1 HIS 288 HE1 0.01 -0.02 -0.07 -0.04 7.75 7.63 3g1uB1 MET 289 H 0.10 0.23 -0.19 -0.55 8.47 8.06 3g1uB1 MET 289 HA 0.19 0.28 0.41 -0.75 4.52 4.64 3g1uB1 MET 289 HB2 0.13 0.04 0.08 -0.04 2.15 2.36 3g1uB1 MET 289 HB3 0.20 0.04 0.02 -0.04 2.03 2.25 3g1uB1 MET 289 HG2 -0.01 0.09 -0.04 -0.04 2.63 2.62 3g1uB1 MET 289 HG3 0.00 0.05 -0.13 -0.04 2.56 2.44 3g1uB1 MET 289 HE3 0.28 0.04 -0.03 -0.04 2.10 2.35 3g1uB1 ARG 290 H 0.13 0.16 0.13 -0.55 8.46 8.33 3g1uB1 ARG 290 HA 0.07 0.04 0.43 -0.75 4.34 4.12 3g1uB1 ARG 290 HB2 0.03 -0.09 0.14 -0.04 1.90 1.93 3g1uB1 ARG 290 HB3 0.01 0.17 0.17 -0.04 1.80 2.11 3g1uB1 ARG 290 HG2 0.01 0.05 -0.11 -0.04 1.67 1.58 3g1uB1 ARG 290 HG3 0.03 -0.06 -0.16 -0.04 1.67 1.44 3g1uB1 ARG 290 HD2 -0.19 -0.02 -0.01 -0.04 3.22 2.95 3g1uB1 ARG 290 HD3 -0.48 0.09 -0.44 -0.04 3.22 2.34 3g1uB1 ASP 291 H 0.07 0.09 0.17 -0.55 8.40 8.18 3g1uB1 ASP 291 HA 0.13 -0.03 0.62 -0.75 4.63 4.60 3g1uB1 ASP 291 HB2 0.09 0.02 0.19 -0.04 2.71 2.96 3g1uB1 ASP 291 HB3 0.10 0.03 0.11 -0.04 2.70 2.90 3g1uB1 ASP 292 H 0.18 0.26 0.32 -0.55 8.40 8.61 3g1uB1 ASP 292 HA 0.14 -0.09 0.13 -0.75 4.63 4.06 3g1uB1 ASP 292 HB2 0.09 0.12 -0.28 -0.04 2.71 2.60 3g1uB1 ASP 292 HB3 0.08 -0.00 0.17 -0.04 2.70 2.91 3g1uB1 ALA 293 H 0.16 0.42 -0.27 -0.55 8.40 8.16 3g1uB1 ALA 293 HA 0.19 0.21 0.57 -0.75 4.34 4.55 3g1uB1 ALA 293 HB3 0.32 -0.02 -0.01 -0.04 1.41 1.66 3g1uB1 ILE 294 H 0.21 0.72 0.40 -0.55 8.25 9.03 3g1uB1 ILE 294 HA 0.16 0.19 0.92 -0.75 4.18 4.70 3g1uB1 ILE 294 HB 0.13 -0.02 0.25 -0.04 1.89 2.20 3g1uB1 ILE 294 HG12 0.10 -0.03 -0.03 -0.04 1.49 1.49 3g1uB1 ILE 294 HG13 0.12 0.24 0.02 -0.04 1.21 1.55 3g1uB1 ILE 294 HG23 0.11 -0.04 -0.16 -0.04 0.93 0.80 3g1uB1 ILE 294 HD13 0.07 -0.02 -0.03 -0.04 0.88 0.86 3g1uB1 VAL 295 H 0.17 0.92 0.43 -0.55 8.24 9.21 3g1uB1 VAL 295 HA 0.25 0.15 1.13 -0.75 4.13 4.92 3g1uB1 VAL 295 HB 0.18 0.00 0.10 -0.04 2.12 2.35 3g1uB1 VAL 295 HG13 0.16 -0.05 -0.14 -0.04 0.97 0.90 3g1uB1 VAL 295 HG23 0.14 0.02 -0.24 -0.04 0.95 0.83 3g1uB1 CYS 296 H 0.15 0.69 0.38 -0.55 8.50 9.17 3g1uB1 CYS 296 HA 0.10 0.10 0.85 -0.75 4.58 4.87 3g1uB1 CYS 296 HB2 0.07 -0.03 0.10 -0.04 2.97 3.07 3g1uB1 CYS 296 HB3 0.09 0.09 -0.16 -0.04 2.97 2.95 3g1uB1 ASN 297 H 0.07 0.35 0.18 -0.55 8.53 8.58 3g1uB1 ASN 297 HA 0.06 0.01 1.05 -0.75 4.76 5.13 3g1uB1 ASN 297 HB2 0.07 -0.05 0.03 -0.04 2.88 2.89 3g1uB1 ASN 297 HB3 0.07 0.34 0.05 -0.04 2.79 3.20 3g1uB1 ASN 297 HD21 0.04 0.14 -0.39 -0.04 7.03 6.77 3g1uB1 ASN 297 HD22 0.05 0.17 -0.30 -0.04 7.74 7.62 3g1uB1 ILE 298 H 0.04 0.53 0.34 -0.55 8.25 8.61 3g1uB1 ILE 298 HA 0.02 -0.02 0.88 -0.75 4.18 4.30 3g1uB1 ILE 298 HB 0.03 0.06 -0.08 -0.04 1.89 1.86 3g1uB1 ILE 298 HG12 0.03 -0.01 0.09 -0.04 1.49 1.55 3g1uB1 ILE 298 HG13 0.01 -0.16 0.14 -0.04 1.21 1.16 3g1uB1 ILE 298 HG23 0.03 0.03 -0.11 -0.04 0.93 0.84 3g1uB1 ILE 298 HD13 0.05 0.03 -0.03 -0.04 0.88 0.89 3g1uB1 GLY 299 H 0.04 0.14 0.18 -0.55 8.43 8.25 3g1uB1 GLY 299 HA2 0.04 0.05 0.55 -0.51 4.01 4.14 3g1uB1 GLY 299 HA3 0.05 -0.09 0.27 -0.51 4.01 3.72 3g1uB1 HIS 300 H 0.07 0.03 0.14 -0.55 8.41 8.10 3g1uB1 HIS 300 HA -0.10 0.11 0.28 -0.75 4.63 4.17 3g1uB1 HIS 300 HB2 -0.16 -0.10 0.15 -0.04 3.26 3.11 3g1uB1 HIS 300 HB3 -0.35 0.01 0.13 -0.04 3.20 2.95 3g1uB1 HIS 300 HD2 -2.20 0.06 -0.09 -0.04 6.97 4.70 3g1uB1 HIS 300 HE1 -0.15 0.06 0.04 -0.04 7.75 7.66 3g1uB1 PHE 301 H 0.08 0.02 -0.11 -0.55 8.34 7.77 3g1uB1 PHE 301 HA -0.10 0.26 1.04 -0.75 4.62 5.06 3g1uB1 PHE 301 HB2 0.04 -0.02 -0.00 -0.04 3.15 3.13 3g1uB1 PHE 301 HB3 0.00 -0.05 0.00 -0.04 3.06 2.97 3g1uB1 PHE 301 HD2 0.00 -0.00 0.02 -0.04 7.28 7.26 3g1uB1 PHE 301 HE2 0.07 0.06 -0.00 -0.04 7.38 7.46 3g1uB1 PHE 301 HZ 0.13 0.05 -0.03 -0.04 7.32 7.44 3g1uB1 ASP 302 H 0.15 0.19 0.14 -0.55 8.40 8.33 3g1uB1 ASP 302 HA 0.08 0.36 0.38 -0.75 4.63 4.69 3g1uB1 ASP 302 HB2 0.08 0.12 0.03 -0.04 2.71 2.90 3g1uB1 ASP 302 HB3 0.07 -0.02 -0.06 -0.04 2.70 2.65 3g1uB1 THR 303 H 0.11 0.04 -0.41 -0.55 8.28 7.48 3g1uB1 THR 303 HA 0.05 0.25 0.35 -0.75 4.39 4.29 3g1uB1 THR 303 HB 0.02 0.01 0.11 -0.04 4.32 4.41 3g1uB1 THR 303 HG23 -0.01 0.01 0.00 -0.04 1.22 1.19 3g1uB1 GLU 304 H 0.09 0.26 -0.55 -0.55 8.60 7.85 3g1uB1 GLU 304 HA 0.05 0.10 0.69 -0.75 4.29 4.37 3g1uB1 GLU 304 HB2 0.06 0.09 0.04 -0.04 2.09 2.24 3g1uB1 GLU 304 HB3 0.05 -0.11 0.09 -0.04 1.99 1.97 3g1uB1 GLU 304 HG2 0.09 0.20 -0.01 -0.04 2.34 2.58 3g1uB1 GLU 304 HG3 0.09 0.32 0.04 -0.04 2.34 2.75 3g1uB1 ILE 305 H 0.07 0.56 0.00 -0.55 8.25 8.34 3g1uB1 ILE 305 HA 0.05 0.13 0.89 -0.75 4.18 4.50 3g1uB1 ILE 305 HB 0.11 0.10 0.11 -0.04 1.89 2.17 3g1uB1 ILE 305 HG12 0.07 0.03 -0.10 -0.04 1.49 1.45 3g1uB1 ILE 305 HG13 0.07 -0.17 -0.22 -0.04 1.21 0.85 3g1uB1 ILE 305 HG23 0.26 -0.00 -0.25 -0.04 0.93 0.90 3g1uB1 ILE 305 HD13 0.10 0.05 -0.26 -0.04 0.88 0.73 3g1uB1 GLN 306 H 0.12 0.63 0.20 -0.55 8.47 8.87 3g1uB1 GLN 306 HA 0.11 0.10 0.58 -0.75 4.36 4.40 3g1uB1 GLN 306 HB2 0.14 0.04 0.27 -0.04 2.15 2.56 3g1uB1 GLN 306 HB3 0.23 -0.10 0.19 -0.04 2.02 2.31 3g1uB1 GLN 306 HG2 0.05 0.05 0.05 -0.04 2.40 2.50 3g1uB1 GLN 306 HG3 0.01 0.03 -0.00 -0.04 2.39 2.39 3g1uB1 GLN 306 HE21 -0.14 0.04 0.01 -0.04 6.97 6.84 3g1uB1 GLN 306 HE22 -0.05 0.06 -0.01 -0.04 7.69 7.64 3g1uB1 VAL 307 H 0.10 0.53 0.09 -0.55 8.24 8.42 3g1uB1 VAL 307 HA -0.01 0.08 0.28 -0.75 4.13 3.73 3g1uB1 VAL 307 HB 0.05 -0.00 0.07 -0.04 2.12 2.19 3g1uB1 VAL 307 HG13 -0.00 0.02 -0.15 -0.04 0.97 0.80 3g1uB1 VAL 307 HG23 0.07 0.08 -0.19 -0.04 0.95 0.87 3g1uB1 GLY 308 H 0.06 0.10 -0.06 -0.55 8.43 7.99 3g1uB1 GLY 308 HA2 -0.00 0.11 0.38 -0.51 4.01 3.99 3g1uB1 GLY 308 HA3 0.05 0.06 0.25 -0.51 4.01 3.86 3g1uB1 TRP 309 H 0.26 0.04 -0.38 -0.55 7.97 7.34 3g1uB1 TRP 309 HA -0.03 0.13 0.38 -0.75 4.62 4.35 3g1uB1 TRP 309 HB2 0.03 -0.06 0.06 -0.04 3.23 3.22 3g1uB1 TRP 309 HB3 0.09 0.06 0.08 -0.04 3.23 3.41 3g1uB1 TRP 309 HD1 0.00 0.01 -0.01 -0.04 7.22 7.18 3g1uB1 TRP 309 HE1 0.00 0.05 -0.02 -0.04 10.20 10.20 3g1uB1 TRP 309 HE3 -0.01 0.03 -0.43 -0.04 7.59 7.14 3g1uB1 TRP 309 HZ2 0.01 0.05 -0.01 -0.04 7.44 7.45 3g1uB1 TRP 309 HZ3 0.04 0.01 -0.11 -0.04 7.13 7.03 3g1uB1 TRP 309 HH2 0.02 0.05 -0.02 -0.04 7.19 7.20 3g1uB1 LEU 310 H 0.15 0.35 -0.12 -0.55 8.37 8.21 3g1uB1 LEU 310 HA -0.13 0.03 0.28 -0.75 4.35 3.77 3g1uB1 LEU 310 HB2 -0.86 -0.04 0.02 -0.04 1.64 0.72 3g1uB1 LEU 310 HB3 -0.44 0.05 0.12 -0.04 1.64 1.32 3g1uB1 LEU 310 HG -1.08 0.05 -0.24 -0.04 1.64 0.33 3g1uB1 LEU 310 HD13 -0.57 -0.00 -0.06 -0.04 0.93 0.25 3g1uB1 LEU 310 HD23 -0.62 -0.01 -0.12 -0.04 0.89 0.10 3g1uB1 GLU 311 H -0.23 0.57 -0.12 -0.55 8.60 8.28 3g1uB1 GLU 311 HA -0.19 0.05 0.33 -0.75 4.29 3.72 3g1uB1 GLU 311 HB2 -0.09 0.03 0.02 -0.04 2.09 2.02 3g1uB1 GLU 311 HB3 -0.05 0.01 -0.01 -0.04 1.99 1.90 3g1uB1 GLU 311 HG2 -0.24 -0.03 -0.04 -0.04 2.34 1.99 3g1uB1 GLU 311 HG3 -0.15 0.12 -0.01 -0.04 2.34 2.26 3g1uB1 ALA 312 H -0.21 0.32 -0.34 -0.55 8.40 7.62 3g1uB1 ALA 312 HA -0.15 0.08 0.57 -0.75 4.34 4.09 3g1uB1 ALA 312 HB3 -0.21 -0.03 0.09 -0.04 1.41 1.22 3g1uB1 ASN 313 H -0.46 0.32 -0.25 -0.55 8.53 7.59 3g1uB1 ASN 313 HA -0.39 0.20 0.89 -0.75 4.76 4.71 3g1uB1 ASN 313 HB2 -1.47 0.04 0.02 -0.04 2.88 1.43 3g1uB1 ASN 313 HB3 -0.79 -0.10 0.07 -0.04 2.79 1.94 3g1uB1 ASN 313 HD21 -1.33 -0.09 -0.07 -0.04 7.03 5.49 3g1uB1 ASN 313 HD22 -1.63 0.50 0.07 -0.04 7.74 6.63 3g1uB1 ALA 314 H -0.21 0.28 -0.05 -0.55 8.40 7.88 3g1uB1 ALA 314 HA -0.06 -0.05 0.57 -0.75 4.34 4.04 3g1uB1 ALA 314 HB3 0.11 0.02 0.03 -0.04 1.41 1.53 3g1uB1 LYS 315 H -0.02 0.24 0.30 -0.55 8.42 8.38 3g1uB1 LYS 315 HA -0.03 0.11 0.63 -0.75 4.32 4.28 3g1uB1 LYS 315 HB2 -0.03 0.01 -0.05 -0.04 1.87 1.76 3g1uB1 LYS 315 HB3 -0.02 -0.02 -0.01 -0.04 1.79 1.70 3g1uB1 LYS 315 HG2 -0.03 -0.02 0.01 -0.04 1.46 1.38 3g1uB1 LYS 315 HG3 -0.03 0.01 0.04 -0.04 1.46 1.43 3g1uB1 LYS 315 HD2 -0.06 0.09 -0.04 -0.04 1.69 1.63 3g1uB1 LYS 315 HD3 -0.04 -0.11 0.03 -0.04 1.68 1.52 3g1uB1 LYS 315 HE2 -0.08 0.07 -0.11 -0.04 2.99 2.84 3g1uB1 LYS 315 HE3 -0.08 -0.02 0.01 -0.04 2.99 2.85 3g1uB1 GLU 316 H 0.04 0.38 0.10 -0.55 8.60 8.57 3g1uB1 GLU 316 HA 0.03 0.19 0.66 -0.75 4.29 4.41 3g1uB1 GLU 316 HB2 0.03 -0.12 0.04 -0.04 2.09 1.99 3g1uB1 GLU 316 HB3 0.01 0.03 -0.02 -0.04 1.99 1.96 3g1uB1 GLU 316 HG2 0.01 0.05 0.01 -0.04 2.34 2.38 3g1uB1 GLU 316 HG3 0.01 -0.01 -0.42 -0.04 2.34 1.88 3g1uB1 HIS 317 H 0.05 0.27 0.15 -0.55 8.41 8.34 3g1uB1 HIS 317 HA -0.27 0.29 0.89 -0.75 4.63 4.79 3g1uB1 HIS 317 HB2 -0.06 0.05 -0.03 -0.04 3.26 3.18 3g1uB1 HIS 317 HB3 -0.04 -0.00 0.05 -0.04 3.20 3.16 3g1uB1 HIS 317 HD2 -1.26 0.00 -0.14 -0.04 6.97 5.52 3g1uB1 HIS 317 HE1 -0.04 -0.02 -0.11 -0.04 7.75 7.54 3g1uB1 VAL 318 H -0.54 0.67 0.30 -0.55 8.24 8.13 3g1uB1 VAL 318 HA -0.41 0.14 0.68 -0.75 4.13 3.78 3g1uB1 VAL 318 HB -0.20 -0.04 0.09 -0.04 2.12 1.94 3g1uB1 VAL 318 HG13 -0.14 0.01 -0.19 -0.04 0.97 0.61 3g1uB1 VAL 318 HG23 -0.11 0.00 -0.14 -0.04 0.95 0.67 3g1uB1 GLU 319 H -0.32 0.18 0.07 -0.55 8.60 7.97 3g1uB1 GLU 319 HA -0.14 0.11 0.94 -0.75 4.29 4.44 3g1uB1 GLU 319 HB2 0.04 -0.06 0.06 -0.04 2.09 2.09 3g1uB1 GLU 319 HB3 -0.04 0.02 0.12 -0.04 1.99 2.05 3g1uB1 GLU 319 HG2 -0.02 0.02 -0.44 -0.04 2.34 1.86 3g1uB1 GLU 319 HG3 0.01 0.06 -0.11 -0.04 2.34 2.26 3g1uB1 ILE 320 H -0.09 0.45 0.34 -0.55 8.25 8.41 3g1uB1 ILE 320 HA -0.06 0.03 0.51 -0.75 4.18 3.90 3g1uB1 ILE 320 HB -0.03 0.02 0.12 -0.04 1.89 1.95 3g1uB1 ILE 320 HG12 -0.08 -0.01 0.01 -0.04 1.49 1.37 3g1uB1 ILE 320 HG13 -0.04 0.00 -0.05 -0.04 1.21 1.08 3g1uB1 ILE 320 HG23 -0.03 0.01 -0.04 -0.04 0.93 0.83 3g1uB1 ILE 320 HD13 -0.08 -0.02 -0.06 -0.04 0.88 0.68 3g1uB1 LYS 321 H -0.03 0.42 0.22 -0.55 8.42 8.48 3g1uB1 LYS 321 HA -0.01 0.08 0.19 -0.75 4.32 3.83 3g1uB1 LYS 321 HB2 0.00 -0.02 0.18 -0.04 1.87 1.99 3g1uB1 LYS 321 HB3 -0.01 0.14 0.15 -0.04 1.79 2.03 3g1uB1 LYS 321 HG2 -0.01 -0.08 -0.12 -0.04 1.46 1.21 3g1uB1 LYS 321 HG3 -0.01 0.14 -0.23 -0.04 1.46 1.32 3g1uB1 LYS 321 HD2 0.01 -0.06 0.01 -0.04 1.69 1.61 3g1uB1 LYS 321 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.62 3g1uB1 LYS 321 HE2 0.00 0.19 0.09 -0.04 2.99 3.24 3g1uB1 LYS 321 HE3 0.00 -0.05 0.00 -0.04 2.99 2.91 3g1uB1 PRO 322 HA -0.01 -0.05 0.43 -0.51 4.44 4.30 3g1uB1 PRO 322 HB2 0.00 0.07 0.09 -0.04 2.28 2.41 3g1uB1 PRO 322 HB3 0.02 -0.01 0.11 -0.04 2.02 2.10 3g1uB1 PRO 322 HG2 0.04 0.05 0.09 -0.04 2.03 2.17 3g1uB1 PRO 322 HG3 0.03 0.03 0.08 -0.04 2.03 2.13 3g1uB1 PRO 322 HD2 0.01 0.15 0.20 -0.04 3.68 4.00 3g1uB1 PRO 322 HD3 0.01 0.14 0.16 -0.04 3.65 3.93 3g1uB1 GLN 323 H -0.11 0.07 0.19 -0.55 8.47 8.08 3g1uB1 GLN 323 HA -0.21 -0.13 0.36 -0.75 4.36 3.62 3g1uB1 GLN 323 HB2 -0.14 0.35 -0.03 -0.04 2.15 2.29 3g1uB1 GLN 323 HB3 -0.19 -0.18 0.24 -0.04 2.02 1.85 3g1uB1 GLN 323 HG2 -0.51 0.18 0.06 -0.04 2.40 2.08 3g1uB1 GLN 323 HG3 -1.07 -0.13 0.04 -0.04 2.39 1.19 3g1uB1 GLN 323 HE21 -0.03 -0.03 -0.09 -0.04 6.97 6.79 3g1uB1 GLN 323 HE22 -0.09 0.23 -0.10 -0.04 7.69 7.68 3g1uB1 VAL 324 H -0.03 0.55 -0.23 -0.55 8.24 7.99 3g1uB1 VAL 324 HA 0.01 0.16 0.82 -0.75 4.13 4.37 3g1uB1 VAL 324 HB -0.01 -0.14 0.19 -0.04 2.12 2.12 3g1uB1 VAL 324 HG13 0.01 0.01 -0.08 -0.04 0.97 0.87 3g1uB1 VAL 324 HG23 -0.00 0.10 -0.08 -0.04 0.95 0.93 3g1uB1 ASP 325 H 0.07 0.61 0.29 -0.55 8.40 8.83 3g1uB1 ASP 325 HA -0.09 0.25 1.20 -0.75 4.63 5.24 3g1uB1 ASP 325 HB2 0.23 -0.08 0.08 -0.04 2.71 2.90 3g1uB1 ASP 325 HB3 -0.03 0.06 -0.04 -0.04 2.70 2.65 3g1uB1 ARG 326 H -0.27 0.67 0.41 -0.55 8.46 8.72 3g1uB1 ARG 326 HA 0.04 0.31 1.10 -0.75 4.34 5.03 3g1uB1 ARG 326 HB2 -0.06 -0.00 0.02 -0.04 1.90 1.81 3g1uB1 ARG 326 HB3 -0.12 -0.03 0.16 -0.04 1.80 1.76 3g1uB1 ARG 326 HG2 0.09 -0.00 -0.17 -0.04 1.67 1.54 3g1uB1 ARG 326 HG3 0.03 0.01 -0.09 -0.04 1.67 1.58 3g1uB1 ARG 326 HD2 -0.11 0.02 -0.05 -0.04 3.22 3.04 3g1uB1 ARG 326 HD3 -0.14 -0.02 -0.10 -0.04 3.22 2.92 3g1uB1 TYR 327 H 0.22 0.74 0.41 -0.55 8.29 9.11 3g1uB1 TYR 327 HA 0.07 0.33 1.08 -0.75 4.56 5.29 3g1uB1 TYR 327 HB2 -0.01 -0.07 0.12 -0.04 3.06 3.06 3g1uB1 TYR 327 HB3 -0.02 0.07 -0.02 -0.04 2.98 2.97 3g1uB1 TYR 327 HD2 0.03 0.15 -0.08 -0.04 7.15 7.20 3g1uB1 TYR 327 HE2 -0.05 -0.01 -0.09 -0.04 6.85 6.65 3g1uB1 THR 328 H 0.09 0.45 0.21 -0.55 8.28 8.48 3g1uB1 THR 328 HA -0.13 0.32 0.86 -0.75 4.39 4.69 3g1uB1 THR 328 HB -0.01 -0.13 0.11 -0.04 4.32 4.25 3g1uB1 THR 328 HG23 -0.22 0.06 -0.13 -0.04 1.22 0.89 3g1uB1 MET 329 H -0.06 0.63 0.17 -0.55 8.47 8.66 3g1uB1 MET 329 HA -0.01 0.11 0.71 -0.75 4.52 4.57 3g1uB1 MET 329 HB2 -0.00 -0.04 0.01 -0.04 2.15 2.08 3g1uB1 MET 329 HB3 0.03 -0.08 0.12 -0.04 2.03 2.06 3g1uB1 MET 329 HG2 0.04 0.16 -0.11 -0.04 2.63 2.68 3g1uB1 MET 329 HG3 0.08 0.07 -0.14 -0.04 2.56 2.52 3g1uB1 MET 329 HE3 0.14 -0.00 -0.15 -0.04 2.10 2.05 3g1uB1 GLU 330 H -0.01 0.20 0.18 -0.55 8.60 8.42 3g1uB1 GLU 330 HA -0.02 0.13 0.47 -0.75 4.29 4.11 3g1uB1 GLU 330 HB2 -0.02 0.06 0.17 -0.04 2.09 2.26 3g1uB1 GLU 330 HB3 -0.00 -0.01 0.08 -0.04 1.99 2.02 3g1uB1 GLU 330 HG2 -0.01 0.01 0.01 -0.04 2.34 2.31 3g1uB1 GLU 330 HG3 -0.02 0.02 0.10 -0.04 2.34 2.41 3g1uB1 ASN 331 H -0.01 0.04 -0.18 -0.55 8.53 7.84 3g1uB1 ASN 331 HA -0.01 0.13 0.46 -0.75 4.76 4.59 3g1uB1 ASN 331 HB2 -0.00 0.05 0.14 -0.04 2.88 3.02 3g1uB1 ASN 331 HB3 -0.01 0.01 0.10 -0.04 2.79 2.85 3g1uB1 ASN 331 HD21 0.01 0.05 -0.01 -0.04 7.03 7.04 3g1uB1 ASN 331 HD22 -0.03 0.10 0.10 -0.04 7.74 7.87 3g1uB1 GLY 332 H -0.05 0.44 -0.65 -0.55 8.43 7.62 3g1uB1 GLY 332 HA2 -0.08 0.03 0.28 -0.51 4.01 3.73 3g1uB1 GLY 332 HA3 -0.04 0.13 0.65 -0.51 4.01 4.23 3g1uB1 ARG 333 H -0.07 -0.00 -0.37 -0.55 8.46 7.47 3g1uB1 ARG 333 HA -0.12 0.15 0.58 -0.75 4.34 4.20 3g1uB1 ARG 333 HB2 0.01 0.06 -0.05 -0.04 1.90 1.88 3g1uB1 ARG 333 HB3 0.05 -0.05 0.08 -0.04 1.80 1.83 3g1uB1 ARG 333 HG2 0.02 -0.00 -0.09 -0.04 1.67 1.56 3g1uB1 ARG 333 HG3 0.00 0.04 -0.11 -0.04 1.67 1.56 3g1uB1 ARG 333 HD2 0.05 -0.14 0.03 -0.04 3.22 3.12 3g1uB1 ARG 333 HD3 0.04 -0.01 -0.01 -0.04 3.22 3.19 3g1uB1 HIS 334 H 0.15 0.03 0.27 -0.55 8.41 8.32 3g1uB1 HIS 334 HA 0.07 0.48 1.18 -0.75 4.63 5.60 3g1uB1 HIS 334 HB2 0.05 -0.08 0.07 -0.04 3.26 3.27 3g1uB1 HIS 334 HB3 0.05 0.01 -0.01 -0.04 3.20 3.20 3g1uB1 HIS 334 HD2 0.00 -0.04 -0.26 -0.04 6.97 6.62 3g1uB1 HIS 334 HE1 0.02 0.02 0.00 -0.04 7.75 7.75 3g1uB1 ILE 335 H 0.20 0.55 0.40 -0.55 8.25 8.86 3g1uB1 ILE 335 HA 0.17 0.29 0.76 -0.75 4.18 4.65 3g1uB1 ILE 335 HB 0.12 -0.09 0.11 -0.04 1.89 2.00 3g1uB1 ILE 335 HG12 0.16 0.10 -0.02 -0.04 1.49 1.69 3g1uB1 ILE 335 HG13 0.12 -0.01 -0.46 -0.04 1.21 0.82 3g1uB1 ILE 335 HG23 0.13 -0.02 -0.19 -0.04 0.93 0.80 3g1uB1 ILE 335 HD13 0.09 0.00 -0.08 -0.04 0.88 0.85 3g1uB1 ILE 336 H 0.16 0.95 0.23 -0.55 8.25 9.05 3g1uB1 ILE 336 HA 0.14 0.21 1.07 -0.75 4.18 4.85 3g1uB1 ILE 336 HB 0.12 0.11 0.04 -0.04 1.89 2.12 3g1uB1 ILE 336 HG12 0.04 -0.02 -0.08 -0.04 1.49 1.40 3g1uB1 ILE 336 HG13 0.09 -0.12 -0.28 -0.04 1.21 0.86 3g1uB1 ILE 336 HG23 0.07 -0.03 -0.18 -0.04 0.93 0.75 3g1uB1 ILE 336 HD13 0.05 0.06 -0.06 -0.04 0.88 0.90 3g1uB1 LEU 337 H 0.20 0.88 0.41 -0.55 8.37 9.31 3g1uB1 LEU 337 HA 0.14 0.25 1.01 -0.75 4.35 4.99 3g1uB1 LEU 337 HB2 0.17 0.02 -0.03 -0.04 1.64 1.75 3g1uB1 LEU 337 HB3 0.34 -0.01 0.13 -0.04 1.64 2.05 3g1uB1 LEU 337 HG 0.12 -0.12 -0.17 -0.04 1.64 1.43 3g1uB1 LEU 337 HD13 0.10 0.05 -0.01 -0.04 0.93 1.03 3g1uB1 LEU 337 HD23 0.04 -0.01 -0.12 -0.04 0.89 0.76 3g1uB1 LEU 338 H 0.10 0.50 0.38 -0.55 8.37 8.80 3g1uB1 LEU 338 HA 0.04 0.34 1.07 -0.75 4.35 5.05 3g1uB1 LEU 338 HB2 0.06 -0.14 0.17 -0.04 1.64 1.70 3g1uB1 LEU 338 HB3 0.03 0.08 0.10 -0.04 1.64 1.81 3g1uB1 LEU 338 HG 0.08 0.02 -0.13 -0.04 1.64 1.57 3g1uB1 LEU 338 HD13 0.06 0.01 -0.08 -0.04 0.93 0.88 3g1uB1 LEU 338 HD23 0.05 0.04 -0.13 -0.04 0.89 0.82 3g1uB1 ALA 339 H -0.05 0.96 0.32 -0.55 8.40 9.08 3g1uB1 ALA 339 HA -0.28 0.05 0.37 -0.75 4.34 3.73 3g1uB1 ALA 339 HB3 -0.01 0.05 -0.10 -0.04 1.41 1.31 3g1uB1 LYS 340 H 0.05 0.16 -0.42 -0.55 8.42 7.65 3g1uB1 LYS 340 HA 0.12 0.05 0.17 -0.75 4.32 3.91 3g1uB1 LYS 340 HB2 0.39 0.09 0.10 -0.04 1.87 2.41 3g1uB1 LYS 340 HB3 0.17 -0.03 0.19 -0.04 1.79 2.07 3g1uB1 LYS 340 HG2 0.09 -0.06 -0.14 -0.04 1.46 1.31 3g1uB1 LYS 340 HG3 0.23 0.03 -0.05 -0.04 1.46 1.63 3g1uB1 LYS 340 HD2 0.12 -0.01 -0.03 -0.04 1.69 1.73 3g1uB1 LYS 340 HD3 0.16 0.00 -0.04 -0.04 1.68 1.77 3g1uB1 LYS 340 HE2 0.17 0.05 -0.07 -0.04 2.99 3.10 3g1uB1 LYS 340 HE3 0.12 -0.02 -0.07 -0.04 2.99 2.98 3g1uB1 GLY 341 H 0.09 0.59 -0.11 -0.55 8.43 8.45 3g1uB1 GLY 341 HA2 0.09 -0.05 0.34 -0.51 4.01 3.89 3g1uB1 GLY 341 HA3 0.09 0.04 0.50 -0.51 4.01 4.14 3g1uB1 ARG 342 H 0.16 0.47 -0.52 -0.55 8.46 8.02 3g1uB1 ARG 342 HA 0.07 -0.01 0.55 -0.75 4.34 4.20 3g1uB1 ARG 342 HB2 0.36 0.26 0.10 -0.04 1.90 2.57 3g1uB1 ARG 342 HB3 0.14 -0.13 0.05 -0.04 1.80 1.82 3g1uB1 ARG 342 HG2 0.02 -0.16 0.07 -0.04 1.67 1.57 3g1uB1 ARG 342 HG3 0.03 -0.10 0.08 -0.04 1.67 1.64 3g1uB1 ARG 342 HD2 0.14 0.06 -0.13 -0.04 3.22 3.24 3g1uB1 ARG 342 HD3 0.36 0.22 0.08 -0.04 3.22 3.84 3g1uB1 LEU 343 H 0.01 0.07 0.04 -0.55 8.37 7.94 3g1uB1 LEU 343 HA 0.01 0.21 0.26 -0.75 4.35 4.08 3g1uB1 LEU 343 HB2 -0.07 -0.19 0.00 -0.04 1.64 1.34 3g1uB1 LEU 343 HB3 -0.02 0.15 -0.05 -0.04 1.64 1.67 3g1uB1 LEU 343 HG -0.08 0.18 0.05 -0.04 1.64 1.75 3g1uB1 LEU 343 HD13 -0.02 -0.04 0.02 -0.04 0.93 0.86 3g1uB1 LEU 343 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.78 3g1uB1 VAL 344 H 0.02 0.39 0.41 -0.55 8.24 8.51 3g1uB1 VAL 344 HA 0.02 0.12 0.12 -0.75 4.13 3.64 3g1uB1 VAL 344 HB 0.04 0.06 0.11 -0.04 2.12 2.30 3g1uB1 VAL 344 HG13 0.04 -0.00 -0.10 -0.04 0.97 0.86 3g1uB1 VAL 344 HG23 0.04 0.01 -0.12 -0.04 0.95 0.83 3g1uB1 ASN 345 H -0.00 0.04 -0.09 -0.55 8.53 7.93 3g1uB1 ASN 345 HA 0.02 0.24 0.45 -0.75 4.76 4.72 3g1uB1 ASN 345 HB2 0.03 0.03 -0.12 -0.04 2.88 2.78 3g1uB1 ASN 345 HB3 0.03 0.02 -0.18 -0.04 2.79 2.62 3g1uB1 ASN 345 HD21 -0.35 -0.01 -0.06 -0.04 7.03 6.57 3g1uB1 ASN 345 HD22 -0.04 0.04 -0.16 -0.04 7.74 7.53 3g1uB1 LEU 346 H -0.06 0.09 -0.32 -0.55 8.37 7.53 3g1uB1 LEU 346 HA -0.05 0.12 0.40 -0.75 4.35 4.08 3g1uB1 LEU 346 HB2 -0.15 0.01 -0.02 -0.04 1.64 1.43 3g1uB1 LEU 346 HB3 -0.13 0.02 -0.09 -0.04 1.64 1.41 3g1uB1 LEU 346 HG -0.22 -0.15 -0.12 -0.04 1.64 1.11 3g1uB1 LEU 346 HD13 -0.81 -0.03 -0.03 -0.04 0.93 0.02 3g1uB1 LEU 346 HD23 -0.16 0.03 -0.13 -0.04 0.89 0.60 3g1uB1 GLY 347 H 0.01 0.33 -0.09 -0.55 8.43 8.13 3g1uB1 GLY 347 HA2 0.08 0.24 0.36 -0.51 4.01 4.18 3g1uB1 GLY 347 HA3 0.04 -0.06 0.16 -0.51 4.01 3.64 3g1uB1 CYS 348 H 0.01 0.25 -0.14 -0.55 8.50 8.08 3g1uB1 CYS 348 HA -0.00 0.23 0.92 -0.75 4.58 4.97 3g1uB1 CYS 348 HB2 0.02 0.03 0.08 -0.04 2.97 3.05 3g1uB1 CYS 348 HB3 0.01 0.10 0.12 -0.04 2.97 3.17 3g1uB1 ALA 349 H 0.02 0.03 -0.25 -0.55 8.40 7.66 3g1uB1 ALA 349 HA 0.04 0.21 0.57 -0.75 4.34 4.41 3g1uB1 ALA 349 HB3 0.04 0.02 -0.01 -0.04 1.41 1.42 3g1uB1 SER 350 H 0.04 0.13 0.15 -0.55 8.46 8.23 3g1uB1 SER 350 HA 0.02 0.26 0.90 -0.75 4.49 4.92 3g1uB1 SER 350 HB2 0.04 0.06 0.03 -0.04 3.95 4.04 3g1uB1 SER 350 HB3 0.03 -0.11 0.14 -0.04 3.93 3.94 3g1uB1 GLY 351 H 0.00 0.50 -0.13 -0.55 8.43 8.25 3g1uB1 GLY 351 HA2 -0.07 -0.17 -0.05 -0.51 4.01 3.21 3g1uB1 GLY 351 HA3 -0.08 0.05 0.47 -0.51 4.01 3.94 3g1uB1 HIS 352 H -0.20 -0.03 0.05 -0.55 8.41 7.68 3g1uB1 HIS 352 HA 0.00 0.14 0.47 -0.75 4.63 4.49 3g1uB1 HIS 352 HB2 -0.05 -0.05 0.02 -0.04 3.26 3.14 3g1uB1 HIS 352 HB3 -0.02 0.08 0.03 -0.04 3.20 3.24 3g1uB1 HIS 352 HD2 -0.04 0.03 -0.06 -0.04 6.97 6.85 3g1uB1 HIS 352 HE1 -0.01 -0.01 -0.19 -0.04 7.75 7.50 3g1uB1 PRO 353 HA 0.07 0.16 0.43 -0.51 4.44 4.59 3g1uB1 PRO 353 HB2 0.09 -0.10 -0.00 -0.04 2.28 2.23 3g1uB1 PRO 353 HB3 0.07 0.11 0.12 -0.04 2.02 2.28 3g1uB1 PRO 353 HG2 0.06 0.08 0.07 -0.04 2.03 2.20 3g1uB1 PRO 353 HG3 0.07 0.14 0.06 -0.04 2.03 2.25 3g1uB1 PRO 353 HD2 0.04 0.00 0.19 -0.04 3.68 3.88 3g1uB1 PRO 353 HD3 0.08 0.17 0.24 -0.04 3.65 4.10 3g1uB1 SER 354 H 0.07 0.20 0.13 -0.55 8.46 8.31 3g1uB1 SER 354 HA 0.03 -0.02 0.34 -0.75 4.49 4.09 3g1uB1 SER 354 HB2 0.08 0.04 0.11 -0.04 3.95 4.14 3g1uB1 SER 354 HB3 0.06 0.14 -0.11 -0.04 3.93 3.98 3g1uB1 PHE 355 H 0.20 0.08 -0.12 -0.55 8.34 7.95 3g1uB1 PHE 355 HA -0.00 0.51 0.42 -0.75 4.62 4.80 3g1uB1 PHE 355 HB2 0.02 0.05 0.18 -0.04 3.15 3.35 3g1uB1 PHE 355 HB3 0.01 -0.10 0.09 -0.04 3.06 3.03 3g1uB1 PHE 355 HD2 -0.07 0.09 0.00 -0.04 7.28 7.26 3g1uB1 PHE 355 HE2 0.05 -0.00 0.02 -0.04 7.38 7.41 3g1uB1 PHE 355 HZ 0.16 0.16 0.06 -0.04 7.32 7.66 3g1uB1 VAL 356 H 0.08 0.13 -0.16 -0.55 8.24 7.73 3g1uB1 VAL 356 HA -0.24 0.14 0.63 -0.75 4.13 3.91 3g1uB1 VAL 356 HB 0.02 0.06 0.05 -0.04 2.12 2.21 3g1uB1 VAL 356 HG13 -0.04 0.01 -0.04 -0.04 0.97 0.86 3g1uB1 VAL 356 HG23 -0.03 -0.00 0.06 -0.04 0.95 0.94 3g1uB1 MET 357 H -0.07 0.44 -0.21 -0.55 8.47 8.08 3g1uB1 MET 357 HA -0.31 -0.07 0.36 -0.75 4.52 3.75 3g1uB1 MET 357 HB2 -0.13 0.14 0.01 -0.04 2.15 2.13 3g1uB1 MET 357 HB3 -0.64 -0.08 -0.05 -0.04 2.03 1.23 3g1uB1 MET 357 HG2 -0.03 0.22 -0.25 -0.04 2.63 2.54 3g1uB1 MET 357 HG3 -0.14 -0.04 -0.11 -0.04 2.56 2.23 3g1uB1 MET 357 HE3 -0.66 -0.01 -0.03 -0.04 2.10 1.35 3g1uB1 SER 358 H -0.10 0.60 -0.30 -0.55 8.46 8.11 3g1uB1 SER 358 HA 0.08 -0.04 0.42 -0.75 4.49 4.20 3g1uB1 SER 358 HB2 0.04 0.09 0.18 -0.04 3.95 4.22 3g1uB1 SER 358 HB3 -0.04 0.35 0.18 -0.04 3.93 4.38 3g1uB1 ASN 359 H -0.29 0.39 -0.21 -0.55 8.53 7.88 3g1uB1 ASN 359 HA -0.17 0.09 0.44 -0.75 4.76 4.36 3g1uB1 ASN 359 HB2 -0.19 0.11 0.19 -0.04 2.88 2.94 3g1uB1 ASN 359 HB3 -0.13 -0.02 -0.06 -0.04 2.79 2.54 3g1uB1 ASN 359 HD21 -0.25 0.04 0.02 -0.04 7.03 6.80 3g1uB1 ASN 359 HD22 -0.14 -0.05 0.04 -0.04 7.74 7.55 3g1uB1 SER 360 H -0.11 0.26 -0.09 -0.55 8.46 7.98 3g1uB1 SER 360 HA 0.04 0.14 0.27 -0.75 4.49 4.18 3g1uB1 SER 360 HB2 0.06 -0.02 0.02 -0.04 3.95 3.97 3g1uB1 SER 360 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.93 3g1uB1 PHE 361 H 0.08 0.57 -0.16 -0.55 8.34 8.28 3g1uB1 PHE 361 HA 0.04 -0.01 0.50 -0.75 4.62 4.40 3g1uB1 PHE 361 HB2 0.03 0.17 0.04 -0.04 3.15 3.35 3g1uB1 PHE 361 HB3 0.02 -0.00 -0.06 -0.04 3.06 2.98 3g1uB1 PHE 361 HD2 0.04 0.03 -0.21 -0.04 7.28 7.09 3g1uB1 PHE 361 HE2 0.06 -0.11 -0.30 -0.04 7.38 7.00 3g1uB1 PHE 361 HZ 0.11 -0.06 -0.10 -0.04 7.32 7.23 3g1uB1 THR 362 H 0.16 0.56 -0.21 -0.55 8.28 8.24 3g1uB1 THR 362 HA 0.10 0.05 0.46 -0.75 4.39 4.24 3g1uB1 THR 362 HB 0.13 0.14 0.15 -0.04 4.32 4.70 3g1uB1 THR 362 HG23 0.10 0.01 -0.11 -0.04 1.22 1.18 3g1uB1 ASN 363 H 0.10 0.39 -0.30 -0.55 8.53 8.17 3g1uB1 ASN 363 HA 0.06 0.05 0.45 -0.75 4.76 4.57 3g1uB1 ASN 363 HB2 0.07 0.12 0.14 -0.04 2.88 3.17 3g1uB1 ASN 363 HB3 0.06 -0.07 -0.03 -0.04 2.79 2.71 3g1uB1 ASN 363 HD21 0.03 -0.03 -0.06 -0.04 7.03 6.93 3g1uB1 ASN 363 HD22 0.04 -0.05 -0.06 -0.04 7.74 7.63 3g1uB1 GLN 364 H 0.13 0.46 -0.10 -0.55 8.47 8.42 3g1uB1 GLN 364 HA 0.05 -0.03 0.45 -0.75 4.36 4.07 3g1uB1 GLN 364 HB2 0.09 0.12 0.15 -0.04 2.15 2.47 3g1uB1 GLN 364 HB3 0.03 -0.00 -0.07 -0.04 2.02 1.94 3g1uB1 GLN 364 HG2 0.18 0.13 -0.02 -0.04 2.40 2.64 3g1uB1 GLN 364 HG3 0.20 -0.07 -0.07 -0.04 2.39 2.40 3g1uB1 GLN 364 HE21 0.03 -0.03 -0.19 -0.04 6.97 6.74 3g1uB1 GLN 364 HE22 0.13 -0.07 -0.08 -0.04 7.69 7.63 3g1uB1 VAL 365 H 0.05 0.53 -0.26 -0.55 8.24 8.01 3g1uB1 VAL 365 HA -0.01 0.02 0.26 -0.75 4.13 3.65 3g1uB1 VAL 365 HB 0.04 0.13 0.11 -0.04 2.12 2.35 3g1uB1 VAL 365 HG13 -0.01 0.00 -0.17 -0.04 0.97 0.75 3g1uB1 VAL 365 HG23 0.00 0.03 -0.02 -0.04 0.95 0.93 3g1uB1 LEU 366 H 0.03 0.39 -0.27 -0.55 8.37 7.98 3g1uB1 LEU 366 HA -0.04 0.07 0.34 -0.75 4.35 3.97 3g1uB1 LEU 366 HB2 0.04 0.04 0.11 -0.04 1.64 1.79 3g1uB1 LEU 366 HB3 0.03 -0.05 -0.03 -0.04 1.64 1.56 3g1uB1 LEU 366 HG 0.07 0.15 0.02 -0.04 1.64 1.84 3g1uB1 LEU 366 HD13 0.08 -0.03 -0.11 -0.04 0.93 0.83 3g1uB1 LEU 366 HD23 0.09 -0.00 -0.04 -0.04 0.89 0.90 3g1uB1 ALA 367 H 0.01 0.63 -0.13 -0.55 8.40 8.36 3g1uB1 ALA 367 HA -0.03 0.01 0.45 -0.75 4.34 4.01 3g1uB1 ALA 367 HB3 -0.02 0.00 0.07 -0.04 1.41 1.42 3g1uB1 GLN 368 H -0.02 0.47 -0.30 -0.55 8.47 8.08 3g1uB1 GLN 368 HA -0.00 -0.01 0.29 -0.75 4.36 3.88 3g1uB1 GLN 368 HB2 -0.01 0.13 0.08 -0.04 2.15 2.31 3g1uB1 GLN 368 HB3 -0.03 0.16 0.08 -0.04 2.02 2.19 3g1uB1 GLN 368 HG2 -0.02 -0.03 -0.11 -0.04 2.40 2.20 3g1uB1 GLN 368 HG3 -0.04 0.05 -0.12 -0.04 2.39 2.23 3g1uB1 GLN 368 HE21 -0.04 0.01 -0.14 -0.04 6.97 6.76 3g1uB1 GLN 368 HE22 -0.02 0.04 -0.07 -0.04 7.69 7.60 3g1uB1 ILE 369 H -0.03 0.50 -0.08 -0.55 8.25 8.09 3g1uB1 ILE 369 HA 0.06 0.10 0.40 -0.75 4.18 3.99 3g1uB1 ILE 369 HB -0.10 0.03 0.11 -0.04 1.89 1.89 3g1uB1 ILE 369 HG12 -0.14 0.02 -0.08 -0.04 1.49 1.25 3g1uB1 ILE 369 HG13 -0.11 0.09 0.02 -0.04 1.21 1.18 3g1uB1 ILE 369 HG23 -0.12 0.01 -0.14 -0.04 0.93 0.64 3g1uB1 ILE 369 HD13 -0.45 -0.03 -0.10 -0.04 0.88 0.26 3g1uB1 GLU 370 H -0.02 0.52 -0.23 -0.55 8.60 8.33 3g1uB1 GLU 370 HA 0.03 0.01 0.35 -0.75 4.29 3.92 3g1uB1 GLU 370 HB2 0.01 -0.00 0.10 -0.04 2.09 2.15 3g1uB1 GLU 370 HB3 -0.06 0.10 0.16 -0.04 1.99 2.15 3g1uB1 GLU 370 HG2 0.03 -0.09 -0.06 -0.04 2.34 2.19 3g1uB1 GLU 370 HG3 -0.03 0.05 -0.31 -0.04 2.34 2.00 3g1uB1 LEU 371 H -0.09 0.61 -0.11 -0.55 8.37 8.24 3g1uB1 LEU 371 HA -0.24 0.03 0.33 -0.75 4.35 3.72 3g1uB1 LEU 371 HB2 -0.02 0.03 0.05 -0.04 1.64 1.66 3g1uB1 LEU 371 HB3 -0.02 0.05 -0.16 -0.04 1.64 1.46 3g1uB1 LEU 371 HG -0.34 0.01 -0.05 -0.04 1.64 1.23 3g1uB1 LEU 371 HD13 -0.10 -0.07 -0.25 -0.04 0.93 0.47 3g1uB1 LEU 371 HD23 -0.54 0.01 -0.10 -0.04 0.89 0.22 3g1uB1 TRP 372 H 0.19 0.59 -0.14 -0.55 7.97 8.07 3g1uB1 TRP 372 HA -0.06 0.02 0.28 -0.75 4.62 4.10 3g1uB1 TRP 372 HB2 -0.04 -0.10 0.06 -0.04 3.23 3.11 3g1uB1 TRP 372 HB3 -0.06 0.08 0.16 -0.04 3.23 3.37 3g1uB1 TRP 372 HD1 -0.06 0.20 0.03 -0.04 7.22 7.34 3g1uB1 TRP 372 HE1 -0.05 0.16 -0.10 -0.04 10.20 10.16 3g1uB1 TRP 372 HE3 0.07 -0.03 -0.01 -0.04 7.59 7.58 3g1uB1 TRP 372 HZ2 -0.04 0.08 -0.07 -0.04 7.44 7.37 3g1uB1 TRP 372 HZ3 0.32 0.02 0.00 -0.04 7.13 7.43 3g1uB1 TRP 372 HH2 0.03 0.04 -0.14 -0.04 7.19 7.09 3g1uB1 SER 373 H 0.07 0.67 -0.08 -0.55 8.46 8.57 3g1uB1 SER 373 HA -0.35 0.08 0.42 -0.75 4.49 3.89 3g1uB1 SER 373 HB2 -0.04 -0.07 0.14 -0.04 3.95 3.93 3g1uB1 SER 373 HB3 0.06 0.07 0.15 -0.04 3.93 4.17 3g1uB1 ASN 374 H -0.06 0.38 -0.55 -0.55 8.53 7.75 3g1uB1 ASN 374 HA -0.12 0.10 0.93 -0.75 4.76 4.92 3g1uB1 ASN 374 HB2 0.18 0.24 0.09 -0.04 2.88 3.35 3g1uB1 ASN 374 HB3 -0.07 -0.22 0.18 -0.04 2.79 2.64 3g1uB1 ASN 374 HD21 0.04 -0.11 -0.04 -0.04 7.03 6.88 3g1uB1 ASN 374 HD22 0.15 0.39 0.05 -0.04 7.74 8.28 3g1uB1 ARG 375 H -0.37 0.41 -0.21 -0.55 8.46 7.74 3g1uB1 ARG 375 HA -0.12 0.14 0.34 -0.75 4.34 3.94 3g1uB1 ARG 375 HB2 -0.91 -0.03 0.17 -0.04 1.90 1.09 3g1uB1 ARG 375 HB3 -0.58 0.15 0.22 -0.04 1.80 1.56 3g1uB1 ARG 375 HG2 -0.83 0.01 0.09 -0.04 1.67 0.90 3g1uB1 ARG 375 HG3 -0.85 -0.08 -0.18 -0.04 1.67 0.52 3g1uB1 ARG 375 HD2 -2.55 -0.03 0.03 -0.04 3.22 0.63 3g1uB1 ARG 375 HD3 -1.94 0.06 0.10 -0.04 3.22 1.40 3g1uB1 ASP 376 H -0.24 0.02 -0.32 -0.55 8.40 7.31 3g1uB1 ASP 376 HA -0.13 0.27 0.98 -0.75 4.63 4.99 3g1uB1 ASP 376 HB2 -0.21 0.00 0.02 -0.04 2.71 2.49 3g1uB1 ASP 376 HB3 -0.13 -0.02 0.05 -0.04 2.70 2.56 3g1uB1 ASN 377 H -0.13 0.13 -0.08 -0.55 8.53 7.91 3g1uB1 ASN 377 HA -0.08 0.18 0.61 -0.75 4.76 4.72 3g1uB1 ASN 377 HB2 -0.09 0.01 0.17 -0.04 2.88 2.93 3g1uB1 ASN 377 HB3 -0.09 0.01 0.08 -0.04 2.79 2.74 3g1uB1 ASN 377 HD21 -0.10 0.03 0.08 -0.04 7.03 7.00 3g1uB1 ASN 377 HD22 -0.09 0.01 0.06 -0.04 7.74 7.68 3g1uB1 GLY 378 H -0.08 0.17 -0.63 -0.55 8.43 7.34 3g1uB1 GLY 378 HA2 -0.05 0.06 0.09 -0.51 4.01 3.60 3g1uB1 GLY 378 HA3 -0.06 0.06 0.24 -0.51 4.01 3.74 3g1uB1 LYS 379 H -0.18 0.10 -0.40 -0.55 8.42 7.38 3g1uB1 LYS 379 HA -0.33 0.06 0.45 -0.75 4.32 3.74 3g1uB1 LYS 379 HB2 -0.30 -0.02 0.05 -0.04 1.87 1.56 3g1uB1 LYS 379 HB3 -0.55 0.07 0.02 -0.04 1.79 1.30 3g1uB1 LYS 379 HG2 -1.50 -0.00 -0.12 -0.04 1.46 -0.21 3g1uB1 LYS 379 HG3 -0.48 -0.03 0.06 -0.04 1.46 0.97 3g1uB1 LYS 379 HD2 -0.21 -0.00 0.00 -0.04 1.69 1.44 3g1uB1 LYS 379 HD3 -0.26 0.05 -0.05 -0.04 1.68 1.38 3g1uB1 LYS 379 HE2 -0.21 -0.02 -0.02 -0.04 2.99 2.69 3g1uB1 LYS 379 HE3 -0.15 -0.02 0.00 -0.04 2.99 2.78 3g1uB1 TYR 380 H -0.15 0.13 -0.35 -0.55 8.29 7.36 3g1uB1 TYR 380 HA -0.27 0.16 0.75 -0.75 4.56 4.44 3g1uB1 TYR 380 HB2 -0.10 0.11 0.09 -0.04 3.06 3.12 3g1uB1 TYR 380 HB3 -0.11 -0.04 0.00 -0.04 2.98 2.80 3g1uB1 TYR 380 HD2 -0.68 0.07 -0.11 -0.04 7.15 6.38 3g1uB1 TYR 380 HE2 -0.41 0.01 -0.16 -0.04 6.85 6.26 3g1uB1 PRO 381 HA 0.04 -0.02 0.27 -0.51 4.44 4.22 3g1uB1 PRO 381 HB2 0.07 -0.09 -0.45 -0.04 2.28 1.77 3g1uB1 PRO 381 HB3 0.04 0.01 -0.02 -0.04 2.02 2.01 3g1uB1 PRO 381 HG2 0.19 0.06 -0.13 -0.04 2.03 2.11 3g1uB1 PRO 381 HG3 0.12 0.03 -0.04 -0.04 2.03 2.10 3g1uB1 PRO 381 HD2 0.11 0.07 0.04 -0.04 3.68 3.86 3g1uB1 PRO 381 HD3 -0.02 0.37 -0.31 -0.04 3.65 3.64 3g1uB1 ARG 382 H 0.05 0.10 0.19 -0.55 8.46 8.25 3g1uB1 ARG 382 HA 0.05 0.17 0.87 -0.75 4.34 4.68 3g1uB1 ARG 382 HB2 0.04 -0.08 0.16 -0.04 1.90 1.98 3g1uB1 ARG 382 HB3 0.02 0.05 0.18 -0.04 1.80 2.01 3g1uB1 ARG 382 HG2 0.03 0.20 0.14 -0.04 1.67 2.00 3g1uB1 ARG 382 HG3 0.07 -0.06 0.10 -0.04 1.67 1.74 3g1uB1 ARG 382 HD2 0.18 0.11 0.12 -0.04 3.22 3.59 3g1uB1 ARG 382 HD3 0.09 -0.17 0.13 -0.04 3.22 3.23 3g1uB1 GLY 383 H 0.02 0.74 0.24 -0.55 8.43 8.89 3g1uB1 GLY 383 HA2 0.01 0.05 0.34 -0.51 4.01 3.90 3g1uB1 GLY 383 HA3 0.01 0.03 0.65 -0.51 4.01 4.19 3g1uB1 ASP 384 H 0.01 0.14 0.18 -0.55 8.40 8.18 3g1uB1 ASP 384 HA 0.01 0.14 0.30 -0.75 4.63 4.33 3g1uB1 ASP 384 HB2 0.01 -0.03 0.14 -0.04 2.71 2.79 3g1uB1 ASP 384 HB3 0.01 0.02 0.02 -0.04 2.70 2.71 3g1uB1 LYS 385 H 0.03 0.10 -0.31 -0.55 8.42 7.68 3g1uB1 LYS 385 HA 0.03 0.15 0.53 -0.75 4.32 4.27 3g1uB1 ALA 386 H 0.04 0.28 -0.72 -0.55 8.40 7.46 3g1uB1 ALA 386 HA 0.12 0.16 0.20 -0.75 4.34 4.06 3g1uB1 ALA 386 HB3 0.04 0.08 -0.34 -0.04 1.41 1.15 3g1uB1 GLY 387 H 0.24 0.14 0.14 -0.55 8.43 8.40 3g1uB1 GLY 387 HA2 -0.08 0.15 0.65 -0.51 4.01 4.22 3g1uB1 GLY 387 HA3 -0.21 0.06 0.33 -0.51 4.01 3.67 3g1uB1 VAL 388 H -0.29 0.20 0.17 -0.55 8.24 7.77 3g1uB1 VAL 388 HA -0.14 0.18 0.95 -0.75 4.13 4.37 3g1uB1 VAL 388 HB -0.44 -0.00 0.13 -0.04 2.12 1.77 3g1uB1 VAL 388 HG13 -0.51 -0.03 -0.13 -0.04 0.97 0.26 3g1uB1 VAL 388 HG23 -0.50 -0.01 -0.14 -0.04 0.95 0.26 3g1uB1 PHE 389 H 0.10 0.84 0.44 -0.55 8.34 9.17 3g1uB1 PHE 389 HA 0.07 0.19 0.98 -0.75 4.62 5.10 3g1uB1 PHE 389 HB2 0.09 0.01 -0.01 -0.04 3.15 3.20 3g1uB1 PHE 389 HB3 0.20 0.03 0.11 -0.04 3.06 3.36 3g1uB1 PHE 389 HD2 0.13 0.02 -0.08 -0.04 7.28 7.30 3g1uB1 PHE 389 HE2 0.08 -0.04 -0.02 -0.04 7.38 7.37 3g1uB1 PHE 389 HZ 0.04 0.09 0.01 -0.04 7.32 7.42 3g1uB1 PHE 390 H 0.47 0.25 0.20 -0.55 8.34 8.69 3g1uB1 PHE 390 HA 0.09 0.13 0.94 -0.75 4.62 5.02 3g1uB1 PHE 390 HB2 0.10 0.01 0.07 -0.04 3.15 3.28 3g1uB1 PHE 390 HB3 0.07 0.09 0.07 -0.04 3.06 3.25 3g1uB1 PHE 390 HD2 0.07 0.03 0.02 -0.04 7.28 7.36 3g1uB1 PHE 390 HE2 0.07 -0.03 -0.03 -0.04 7.38 7.35 3g1uB1 PHE 390 HZ 0.09 -0.04 -0.04 -0.04 7.32 7.29 3g1uB1 LEU 391 H 0.18 0.11 0.09 -0.55 8.37 8.20 3g1uB1 LEU 391 HA 0.11 0.15 0.51 -0.75 4.35 4.37 3g1uB1 LEU 391 HB2 0.11 -0.06 0.04 -0.04 1.64 1.69 3g1uB1 LEU 391 HB3 0.08 0.06 -0.03 -0.04 1.64 1.71 3g1uB1 LEU 391 HG 0.05 -0.05 -0.03 -0.04 1.64 1.58 3g1uB1 LEU 391 HD13 0.06 0.01 -0.03 -0.04 0.93 0.94 3g1uB1 LEU 391 HD23 0.04 0.01 -0.14 -0.04 0.89 0.76 3g1uB1 PRO 392 HA 0.08 0.08 0.51 -0.51 4.44 4.60 3g1uB1 PRO 392 HB2 0.06 -0.09 0.08 -0.04 2.28 2.29 3g1uB1 PRO 392 HB3 0.06 0.06 0.11 -0.04 2.02 2.20 3g1uB1 PRO 392 HG2 0.07 0.08 0.08 -0.04 2.03 2.22 3g1uB1 PRO 392 HG3 0.08 0.12 0.10 -0.04 2.03 2.29 3g1uB1 PRO 392 HD2 0.08 0.06 0.19 -0.04 3.68 3.97 3g1uB1 PRO 392 HD3 0.12 0.24 0.21 -0.04 3.65 4.18 3g1uB1 LYS 393 H 0.04 0.20 0.20 -0.55 8.42 8.31 3g1uB1 LYS 393 HA 0.03 0.10 0.24 -0.75 4.32 3.94 3g1uB1 LYS 393 HB2 0.01 0.02 0.06 -0.04 1.87 1.92 3g1uB1 LYS 393 HB3 -0.00 0.02 0.11 -0.04 1.79 1.88 3g1uB1 LYS 393 HG2 -0.01 0.06 0.09 -0.04 1.46 1.56 3g1uB1 LYS 393 HG3 0.02 -0.01 0.15 -0.04 1.46 1.57 3g1uB1 LYS 393 HD2 -0.01 0.01 0.04 -0.04 1.69 1.69 3g1uB1 LYS 393 HD3 -0.04 0.00 0.04 -0.04 1.68 1.64 3g1uB1 LYS 393 HE2 -0.07 0.00 0.03 -0.04 2.99 2.91 3g1uB1 LYS 393 HE3 -0.02 0.01 0.04 -0.04 2.99 2.99 3g1uB1 ALA 394 H 0.03 0.10 -0.36 -0.55 8.40 7.63 3g1uB1 ALA 394 HA 0.02 0.09 0.52 -0.75 4.34 4.22 3g1uB1 ALA 394 HB3 0.03 0.03 0.03 -0.04 1.41 1.46 3g1uB1 LEU 395 H 0.05 0.64 -0.20 -0.55 8.37 8.31 3g1uB1 LEU 395 HA 0.05 0.09 0.60 -0.75 4.35 4.33 3g1uB1 LEU 395 HB2 0.06 0.14 0.02 -0.04 1.64 1.82 3g1uB1 LEU 395 HB3 0.06 -0.04 -0.01 -0.04 1.64 1.61 3g1uB1 LEU 395 HG 0.06 -0.02 -0.02 -0.04 1.64 1.61 3g1uB1 LEU 395 HD13 0.06 0.01 -0.02 -0.04 0.93 0.93 3g1uB1 LEU 395 HD23 0.07 0.01 -0.06 -0.04 0.89 0.87 3g1uB1 ASP 396 H 0.04 0.28 -0.25 -0.55 8.40 7.92 3g1uB1 ASP 396 HA 0.03 0.03 0.41 -0.75 4.63 4.34 3g1uB1 ASP 396 HB2 0.01 0.26 0.17 -0.04 2.71 3.11 3g1uB1 ASP 396 HB3 0.00 -0.00 -0.03 -0.04 2.70 2.63 3g1uB1 GLU 397 H 0.02 0.25 -0.19 -0.55 8.60 8.13 3g1uB1 GLU 397 HA 0.02 0.03 0.48 -0.75 4.29 4.08 3g1uB1 GLU 397 HB2 0.02 -0.00 0.08 -0.04 2.09 2.14 3g1uB1 GLU 397 HB3 0.02 0.09 0.12 -0.04 1.99 2.19 3g1uB1 GLU 397 HG2 0.02 0.05 -0.24 -0.04 2.34 2.13 3g1uB1 GLU 397 HG3 0.02 -0.05 -0.10 -0.04 2.34 2.18 3g1uB1 LYS 398 H 0.04 0.34 -0.20 -0.55 8.42 8.05 3g1uB1 LYS 398 HA 0.04 0.03 0.38 -0.75 4.32 4.01 3g1uB1 LYS 398 HB2 0.04 0.02 0.09 -0.04 1.87 1.99 3g1uB1 LYS 398 HB3 0.05 0.03 0.17 -0.04 1.79 2.00 3g1uB1 LYS 398 HG2 0.05 -0.01 -0.38 -0.04 1.46 1.08 3g1uB1 LYS 398 HG3 0.03 -0.00 -0.03 -0.04 1.46 1.42 3g1uB1 LYS 398 HD2 0.07 0.00 -0.03 -0.04 1.69 1.69 3g1uB1 LYS 398 HD3 0.08 -0.02 -0.05 -0.04 1.68 1.66 3g1uB1 LYS 398 HE2 0.15 0.01 -0.06 -0.04 2.99 3.05 3g1uB1 LYS 398 HE3 0.07 -0.02 -0.10 -0.04 2.99 2.90 3g1uB1 VAL 399 H 0.06 0.64 -0.14 -0.55 8.24 8.24 3g1uB1 VAL 399 HA 0.10 0.02 0.38 -0.75 4.13 3.87 3g1uB1 VAL 399 HB 0.05 0.10 0.13 -0.04 2.12 2.36 3g1uB1 VAL 399 HG13 0.09 -0.01 -0.10 -0.04 0.97 0.91 3g1uB1 VAL 399 HG23 0.07 0.03 -0.05 -0.04 0.95 0.96 3g1uB1 ALA 400 H 0.05 0.51 -0.09 -0.55 8.40 8.33 3g1uB1 ALA 400 HA 0.06 -0.03 0.40 -0.75 4.34 4.02 3g1uB1 ALA 400 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 3g1uB1 ALA 401 H 0.06 0.63 -0.16 -0.55 8.40 8.39 3g1uB1 ALA 401 HA 0.06 -0.04 0.35 -0.75 4.34 3.95 3g1uB1 ALA 401 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 3g1uB1 LEU 402 H 0.07 0.45 -0.32 -0.55 8.37 8.02 3g1uB1 LEU 402 HA -0.02 0.03 0.42 -0.75 4.35 4.03 3g1uB1 LEU 402 HB2 -0.11 0.13 0.09 -0.04 1.64 1.70 3g1uB1 LEU 402 HB3 -0.16 -0.08 0.00 -0.04 1.64 1.35 3g1uB1 LEU 402 HG 0.02 0.33 0.09 -0.04 1.64 2.04 3g1uB1 LEU 402 HD13 0.00 -0.02 0.01 -0.04 0.93 0.88 3g1uB1 LEU 402 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.79 3g1uB1 HIS 403 H 0.18 0.64 -0.32 -0.55 8.41 8.37 3g1uB1 HIS 403 HA 0.15 0.09 0.74 -0.75 4.63 4.86 3g1uB1 HIS 403 HB2 0.01 0.15 0.11 -0.04 3.26 3.49 3g1uB1 HIS 403 HB3 0.10 -0.06 0.13 -0.04 3.20 3.33 3g1uB1 HIS 403 HD2 -0.67 0.07 0.04 -0.04 6.97 6.36 3g1uB1 HIS 403 HE1 -0.06 0.01 -0.12 -0.04 7.75 7.53 3g1uB1 LEU 404 H 0.13 0.42 -0.14 -0.55 8.37 8.23 3g1uB1 LEU 404 HA 0.15 0.04 0.31 -0.75 4.35 4.10 3g1uB1 LEU 404 HB2 0.07 0.09 0.13 -0.04 1.64 1.88 3g1uB1 LEU 404 HB3 0.06 0.08 0.02 -0.04 1.64 1.76 3g1uB1 LEU 404 HG 0.09 0.13 -0.00 -0.04 1.64 1.81 3g1uB1 LEU 404 HD13 0.04 -0.00 -0.04 -0.04 0.93 0.89 3g1uB1 LEU 404 HD23 0.08 -0.03 -0.09 -0.04 0.89 0.81 3g1uB1 ALA 405 H 0.08 0.21 -0.07 -0.55 8.40 8.08 3g1uB1 ALA 405 HA 0.04 0.09 0.45 -0.75 4.34 4.17 3g1uB1 ALA 405 HB3 0.04 0.03 0.05 -0.04 1.41 1.49 3g1uB1 HIS 406 H 0.20 0.14 -0.27 -0.55 8.41 7.93 3g1uB1 HIS 406 HA -0.00 0.05 0.36 -0.75 4.63 4.29 3g1uB1 HIS 406 HB2 0.12 -0.03 0.12 -0.04 3.26 3.44 3g1uB1 HIS 406 HB3 0.13 0.10 0.10 -0.04 3.20 3.49 3g1uB1 HIS 406 HD2 -0.86 -0.04 -0.06 -0.04 6.97 5.97 3g1uB1 HIS 406 HE1 -0.01 0.02 0.06 -0.04 7.75 7.77 3g1uB1 VAL 407 H 0.09 0.24 -0.30 -0.55 8.24 7.71 3g1uB1 VAL 407 HA -0.18 0.17 0.75 -0.75 4.13 4.12 3g1uB1 VAL 407 HB -0.07 -0.02 0.13 -0.04 2.12 2.12 3g1uB1 VAL 407 HG13 -0.21 -0.01 -0.04 -0.04 0.97 0.67 3g1uB1 VAL 407 HG23 0.08 0.01 0.00 -0.04 0.95 1.01 3g1uB1 GLY 408 H -0.01 0.39 -0.34 -0.55 8.43 7.93 3g1uB1 GLY 408 HA2 -0.01 0.02 0.29 -0.51 4.01 3.80 3g1uB1 GLY 408 HA3 -0.03 0.01 0.45 -0.51 4.01 3.93 3g1uB1 ALA 409 H 0.02 0.46 -0.02 -0.55 8.40 8.31 3g1uB1 ALA 409 HA 0.01 0.10 0.60 -0.75 4.34 4.30 3g1uB1 ALA 409 HB3 0.04 -0.02 -0.01 -0.04 1.41 1.38 3g1uB1 LYS 410 H 0.01 0.19 0.11 -0.55 8.42 8.18 3g1uB1 LYS 410 HA 0.01 0.12 0.74 -0.75 4.32 4.44 3g1uB1 LYS 410 HB2 0.01 -0.02 0.12 -0.04 1.87 1.94 3g1uB1 LYS 410 HB3 0.01 0.04 -0.08 -0.04 1.79 1.71 3g1uB1 LYS 410 HG2 0.01 0.01 -0.09 -0.04 1.46 1.34 3g1uB1 LYS 410 HG3 0.00 0.09 -0.16 -0.04 1.46 1.35 3g1uB1 LYS 410 HD2 0.00 0.01 -0.03 -0.04 1.69 1.62 3g1uB1 LYS 410 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 3g1uB1 LYS 410 HE2 0.00 0.00 -0.05 -0.04 2.99 2.90 3g1uB1 LYS 410 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 3g1uB1 LEU 411 H 0.02 0.16 0.10 -0.55 8.37 8.10 3g1uB1 LEU 411 HA 0.02 0.05 0.47 -0.75 4.35 4.13 3g1uB1 LEU 411 HB2 0.02 0.00 0.08 -0.04 1.64 1.70 3g1uB1 LEU 411 HB3 0.02 0.01 -0.07 -0.04 1.64 1.55 3g1uB1 LEU 411 HG 0.02 0.09 -0.02 -0.04 1.64 1.69 3g1uB1 LEU 411 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 3g1uB1 LEU 411 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.84 3g1uB1 THR 412 H 0.01 0.11 0.15 -0.55 8.28 8.01 3g1uB1 THR 412 HA 0.01 0.10 0.72 -0.75 4.39 4.47 3g1uB1 THR 412 HB 0.01 -0.03 0.07 -0.04 4.32 4.32 3g1uB1 THR 412 HG23 0.01 0.01 -0.15 -0.04 1.22 1.05 3g1uB1 LYS 413 H 0.01 0.14 0.11 -0.55 8.42 8.13 3g1uB1 LYS 413 HA 0.01 0.10 0.70 -0.75 4.32 4.37 3g1uB1 LYS 413 HB2 0.01 -0.05 0.07 -0.04 1.87 1.86 3g1uB1 LYS 413 HB3 0.01 0.10 -0.02 -0.04 1.79 1.83 3g1uB1 LYS 413 HG2 0.01 0.02 -0.01 -0.04 1.46 1.44 3g1uB1 LYS 413 HG3 0.01 -0.01 -0.00 -0.04 1.46 1.42 3g1uB1 LYS 413 HD2 0.01 0.02 -0.12 -0.04 1.69 1.56 3g1uB1 LYS 413 HD3 0.01 0.01 -0.06 -0.04 1.68 1.59 3g1uB1 LYS 413 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 3g1uB1 LYS 413 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 3g1uB1 LEU 414 H 0.01 0.14 0.10 -0.55 8.37 8.07 3g1uB1 LEU 414 HA 0.01 0.04 0.60 -0.75 4.35 4.24 3g1uB1 LEU 414 HB2 0.01 -0.02 0.05 -0.04 1.64 1.64 3g1uB1 LEU 414 HB3 0.01 0.03 -0.05 -0.04 1.64 1.58 3g1uB1 LEU 414 HG 0.01 -0.01 -0.02 -0.04 1.64 1.58 3g1uB1 LEU 414 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 3g1uB1 LEU 414 HD23 0.01 0.01 -0.10 -0.04 0.89 0.77 3g1uB1 THR 415 H 0.00 0.08 0.15 -0.55 8.28 7.97 3g1uB1 THR 415 HA 0.00 0.19 0.56 -0.75 4.39 4.40 3g1uB1 THR 415 HB 0.00 0.03 0.14 -0.04 4.32 4.46 3g1uB1 THR 415 HG23 0.00 0.04 0.07 -0.04 1.22 1.30 3g1uB1 PRO 416 HA 0.00 0.12 0.45 -0.51 4.44 4.50 3g1uB1 PRO 416 HB2 0.00 -0.00 0.06 -0.04 2.28 2.30 3g1uB1 PRO 416 HB3 0.00 0.07 0.08 -0.04 2.02 2.13 3g1uB1 PRO 416 HG2 0.00 0.05 0.09 -0.04 2.03 2.13 3g1uB1 PRO 416 HG3 0.00 0.09 0.08 -0.04 2.03 2.16 3g1uB1 PRO 416 HD2 0.00 0.07 0.22 -0.04 3.68 3.93 3g1uB1 PRO 416 HD3 0.00 0.20 0.20 -0.04 3.65 4.01 3g1uB1 LYS 417 H 0.00 0.08 -0.19 -0.55 8.42 7.76 3g1uB1 LYS 417 HA 0.00 0.10 0.43 -0.75 4.32 4.10 3g1uB1 LYS 417 HB2 0.00 -0.01 0.06 -0.04 1.87 1.89 3g1uB1 LYS 417 HB3 0.00 -0.03 0.01 -0.04 1.79 1.74 3g1uB1 LYS 417 HG2 0.00 0.07 -0.08 -0.04 1.46 1.42 3g1uB1 LYS 417 HG3 0.00 -0.00 0.03 -0.04 1.46 1.44 3g1uB1 LYS 417 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 3g1uB1 LYS 417 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.58 3g1uB1 LYS 417 HE2 0.00 0.02 -0.06 -0.04 2.99 2.91 3g1uB1 LYS 417 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 3g1uB1 GLN 418 H 0.00 -0.04 -0.26 -0.55 8.47 7.63 3g1uB1 GLN 418 HA 0.00 0.12 0.46 -0.75 4.36 4.19 3g1uB1 GLN 418 HB2 0.00 -0.12 0.15 -0.04 2.15 2.14 3g1uB1 GLN 418 HB3 0.00 0.05 -0.05 -0.04 2.02 1.99 3g1uB1 GLN 418 HG2 0.00 0.07 0.03 -0.04 2.40 2.46 3g1uB1 GLN 418 HG3 0.00 -0.05 0.01 -0.04 2.39 2.32 3g1uB1 GLN 418 HE21 0.00 0.02 0.01 -0.04 6.97 6.97 3g1uB1 GLN 418 HE22 0.00 0.03 0.01 -0.04 7.69 7.69 3g1uB1 ALA 419 H 0.00 0.37 -0.26 -0.55 8.40 7.97 3g1uB1 ALA 419 HA 0.00 -0.01 0.37 -0.75 4.34 3.95 3g1uB1 ALA 419 HB3 0.00 0.01 0.02 -0.04 1.41 1.40 3g1uB1 GLU 420 H 0.00 0.20 -0.35 -0.55 8.60 7.91 3g1uB1 GLU 420 HA 0.00 0.16 0.63 -0.75 4.29 4.33