============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. PHE 7 1.000 23.922 24.836 50.393 -99.200 -91.000 HIS 17 0.900 28.728 29.705 49.271 -99.200 -91.000 PHE 21 1.000 22.444 23.062 45.793 -99.200 -91.000 PHE 31 1.000 18.772 22.328 49.811 -99.200 -91.000 TYR 32 0.840 17.193 24.531 58.221 -99.200 -91.000 PHE 53 1.000 -12.891 27.243 56.140 -99.200 -91.000 PHE 54 1.000 -7.494 24.360 58.989 -99.200 -91.000 HIS 56 0.900 -12.780 31.819 65.404 -99.200 -91.000 PHE 76 1.000 -12.468 21.139 56.939 -99.200 -91.000 TYR 83 0.840 -7.306 25.354 51.652 -99.200 -91.000 PHE 92 1.000 -8.591 29.323 46.067 -99.200 -91.000 PHE 97 1.000 -8.462 30.126 52.338 -99.200 -91.000 TRP 101 1.040 -4.325 30.250 52.347 -99.200 -91.000 TRP6 101 1.020 -3.036 28.351 52.841 -99.200 -91.000 TYR 104 0.840 2.000 29.653 52.382 -99.200 -91.000 PHE 105 1.000 0.224 25.963 44.563 -99.200 -91.000 TYR 109 0.840 4.422 25.230 40.505 -99.200 -91.000 PHE 134 1.000 11.972 16.798 36.717 -99.200 -91.000 PHE 143 1.000 -1.111 26.002 57.480 -99.200 -91.000 TYR 145 0.840 -5.771 24.825 64.031 -99.200 -91.000 PHE 146 1.000 -1.539 18.544 63.861 -99.200 -91.000 HIS 149 0.900 7.514 10.767 55.704 -99.200 -91.000 TYR 150 0.840 11.857 6.451 50.045 -99.200 -91.000 PHE 170 1.000 15.745 8.763 61.491 -99.200 -91.000 TYR 175 0.840 12.168 30.412 62.520 -99.200 -91.000 PHE 183 1.000 12.665 16.901 55.090 -99.200 -91.000 HIS 201 0.900 11.413 13.431 55.243 -99.200 -91.000 HIS 202 0.900 10.420 10.500 62.761 -99.200 -91.000 PHE 209 1.000 4.683 23.795 46.399 -99.200 -91.000 PHE 210 1.000 4.146 16.069 49.788 -99.200 -91.000 PHE 217 1.000 11.028 12.008 35.569 -99.200 -91.000 PHE 219 1.000 11.673 6.158 35.524 -99.200 -91.000 PHE 229 1.000 14.766 5.331 42.509 -99.200 -91.000 PHE 240 1.000 5.468 9.988 39.682 -99.200 -91.000 TRP 243 1.040 8.980 3.496 40.412 -99.200 -91.000 TRP6 243 1.020 9.557 5.417 41.681 -99.200 -91.000 TYR 248 0.840 0.787 12.818 40.938 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uogA1 ASP 2 HA 0.01 0.02 0.17 -0.75 4.63 4.07 1uogA1 ASP 2 HB2 0.01 -0.01 0.07 -0.04 2.71 2.74 1uogA1 ASP 2 HB3 0.01 -0.15 0.13 -0.04 2.70 2.65 1uogA1 THR 3 H 0.01 0.05 0.03 -0.55 8.28 7.82 1uogA1 THR 3 HA 0.01 0.24 0.54 -0.75 4.39 4.43 1uogA1 THR 3 HB 0.01 0.11 -0.09 -0.04 4.32 4.31 1uogA1 THR 3 HG23 0.01 -0.03 0.00 -0.04 1.22 1.16 1uogA1 THR 4 H 0.02 0.12 -0.39 -0.55 8.28 7.48 1uogA1 THR 4 HA 0.03 0.15 0.73 -0.75 4.39 4.54 1uogA1 THR 4 HB 0.01 -0.04 -0.03 -0.04 4.32 4.22 1uogA1 THR 4 HG23 0.00 -0.02 -0.06 -0.04 1.22 1.11 1uogA1 VAL 5 H 0.05 0.15 0.09 -0.55 8.24 7.98 1uogA1 VAL 5 HA 0.10 0.24 0.72 -0.75 4.13 4.44 1uogA1 VAL 5 HB 0.22 -0.06 0.08 -0.04 2.12 2.31 1uogA1 VAL 5 HG13 0.14 0.05 -0.23 -0.04 0.97 0.89 1uogA1 VAL 5 HG23 0.08 0.03 -0.24 -0.04 0.95 0.78 1uogA1 PRO 6 HA -0.11 0.05 0.51 -0.51 4.44 4.39 1uogA1 PRO 6 HB2 -0.83 0.07 -0.08 -0.04 2.28 1.40 1uogA1 PRO 6 HB3 -0.26 -0.02 0.06 -0.04 2.02 1.77 1uogA1 PRO 6 HG2 0.17 0.01 0.07 -0.04 2.03 2.24 1uogA1 PRO 6 HG3 0.08 0.04 0.06 -0.04 2.03 2.17 1uogA1 PRO 6 HD2 0.17 0.25 0.29 -0.04 3.68 4.35 1uogA1 PRO 6 HD3 0.06 0.19 0.13 -0.04 3.65 3.99 1uogA1 THR 7 H -0.20 0.12 0.20 -0.55 8.28 7.85 1uogA1 THR 7 HA 0.09 0.23 0.71 -0.75 4.39 4.67 1uogA1 THR 7 HB -0.14 -0.05 0.09 -0.04 4.32 4.19 1uogA1 THR 7 HG23 -0.01 -0.03 -0.26 -0.04 1.22 0.87 1uogA1 PHE 8 H 0.22 0.73 0.25 -0.55 8.34 8.99 1uogA1 PHE 8 HA -0.04 0.11 0.67 -0.75 4.62 4.60 1uogA1 PHE 8 HB2 -0.08 0.05 -0.02 -0.04 3.15 3.05 1uogA1 PHE 8 HB3 -0.18 -0.00 -0.09 -0.04 3.06 2.75 1uogA1 PHE 8 HD2 -0.09 -0.00 -0.06 -0.04 7.28 7.08 1uogA1 PHE 8 HE2 0.01 0.01 -0.10 -0.04 7.38 7.26 1uogA1 PHE 8 HZ 0.06 0.13 -0.21 -0.04 7.32 7.26 1uogA1 SER 9 H 0.11 0.18 0.08 -0.55 8.46 8.29 1uogA1 SER 9 HA 0.04 0.14 0.71 -0.75 4.49 4.63 1uogA1 SER 9 HB2 0.02 0.09 0.02 -0.04 3.95 4.04 1uogA1 SER 9 HB3 0.06 0.02 0.15 -0.04 3.93 4.11 1uogA1 LEU 10 H 0.02 0.79 0.26 -0.55 8.37 8.89 1uogA1 LEU 10 HA -0.08 0.08 0.34 -0.75 4.35 3.94 1uogA1 LEU 10 HB2 0.00 0.02 0.03 -0.04 1.64 1.65 1uogA1 LEU 10 HB3 -0.02 0.25 0.11 -0.04 1.64 1.94 1uogA1 LEU 10 HG -0.04 -0.04 -0.24 -0.04 1.64 1.27 1uogA1 LEU 10 HD13 -0.05 0.01 -0.12 -0.04 0.93 0.73 1uogA1 LEU 10 HD23 -0.03 0.00 -0.01 -0.04 0.89 0.82 1uogA1 ALA 11 H -0.02 0.17 -0.07 -0.55 8.40 7.93 1uogA1 ALA 11 HA -0.03 0.09 0.41 -0.75 4.34 4.06 1uogA1 ALA 11 HB3 -0.02 0.02 0.11 -0.04 1.41 1.49 1uogA1 GLU 12 H -0.00 0.07 -0.30 -0.55 8.60 7.82 1uogA1 GLU 12 HA -0.03 0.06 0.28 -0.75 4.29 3.84 1uogA1 GLU 12 HB2 0.09 0.06 0.10 -0.04 2.09 2.30 1uogA1 GLU 12 HB3 0.03 -0.01 -0.01 -0.04 1.99 1.96 1uogA1 GLU 12 HG2 0.00 0.03 -0.01 -0.04 2.34 2.33 1uogA1 GLU 12 HG3 0.02 -0.09 0.02 -0.04 2.34 2.24 1uogA1 LEU 13 H -0.09 0.40 -0.13 -0.55 8.37 8.01 1uogA1 LEU 13 HA -0.17 0.17 0.49 -0.75 4.35 4.08 1uogA1 LEU 13 HB2 -0.26 0.12 0.13 -0.04 1.64 1.59 1uogA1 LEU 13 HB3 -0.45 0.00 -0.02 -0.04 1.64 1.13 1uogA1 LEU 13 HG -0.24 0.02 -0.01 -0.04 1.64 1.36 1uogA1 LEU 13 HD13 -1.14 -0.01 -0.11 -0.04 0.93 -0.36 1uogA1 LEU 13 HD23 -0.65 0.03 -0.05 -0.04 0.89 0.18 1uogA1 GLN 14 H -0.09 0.54 -0.11 -0.55 8.47 8.27 1uogA1 GLN 14 HA -0.06 0.06 0.52 -0.75 4.36 4.13 1uogA1 GLN 14 HB2 -0.05 0.05 0.14 -0.04 2.15 2.25 1uogA1 GLN 14 HB3 -0.04 -0.05 0.05 -0.04 2.02 1.94 1uogA1 GLN 14 HG2 -0.05 -0.02 0.02 -0.04 2.40 2.31 1uogA1 GLN 14 HG3 -0.07 0.15 0.05 -0.04 2.39 2.48 1uogA1 GLN 14 HE21 -0.03 -0.04 -0.05 -0.04 6.97 6.81 1uogA1 GLN 14 HE22 -0.04 0.04 -0.03 -0.04 7.69 7.63 1uogA1 GLN 15 H -0.05 0.43 -0.13 -0.55 8.47 8.17 1uogA1 GLN 15 HA -0.04 0.05 0.55 -0.75 4.36 4.17 1uogA1 GLN 15 HB2 -0.05 0.05 0.12 -0.04 2.15 2.23 1uogA1 GLN 15 HB3 -0.05 -0.06 0.12 -0.04 2.02 1.99 1uogA1 GLN 15 HG2 -0.03 -0.04 0.04 -0.04 2.40 2.33 1uogA1 GLN 15 HG3 -0.03 0.06 0.04 -0.04 2.39 2.41 1uogA1 GLN 15 HE21 -0.02 -0.08 -0.11 -0.04 6.97 6.72 1uogA1 GLN 15 HE22 -0.02 0.02 -0.06 -0.04 7.69 7.58 1uogA1 GLY 16 H -0.06 0.39 -0.77 -0.55 8.43 7.44 1uogA1 GLY 16 HA2 -0.05 0.10 0.27 -0.51 4.01 3.83 1uogA1 GLY 16 HA3 -0.04 0.03 0.61 -0.51 4.01 4.10 1uogA1 LEU 17 H -0.09 0.55 -0.01 -0.55 8.37 8.27 1uogA1 LEU 17 HA -0.16 0.09 0.72 -0.75 4.35 4.24 1uogA1 LEU 17 HB2 -0.21 -0.04 -0.08 -0.04 1.64 1.27 1uogA1 LEU 17 HB3 -0.60 -0.08 0.07 -0.04 1.64 0.98 1uogA1 LEU 17 HG -0.10 0.10 -0.02 -0.04 1.64 1.57 1uogA1 LEU 17 HD13 -0.12 -0.03 -0.00 -0.04 0.93 0.74 1uogA1 LEU 17 HD23 -0.11 0.01 -0.11 -0.04 0.89 0.64 1uogA1 HIS 18 H -0.23 0.15 0.16 -0.55 8.41 7.94 1uogA1 HIS 18 HA 0.06 -0.02 0.35 -0.75 4.63 4.27 1uogA1 HIS 18 HB2 0.09 0.22 -0.29 -0.04 3.26 3.24 1uogA1 HIS 18 HB3 0.23 -0.02 0.17 -0.04 3.20 3.54 1uogA1 HIS 18 HD2 0.05 -0.00 0.08 -0.04 6.97 7.05 1uogA1 HIS 18 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.70 1uogA1 GLN 19 H 0.04 0.14 -0.24 -0.55 8.47 7.86 1uogA1 GLN 19 HA 0.07 0.17 0.31 -0.75 4.36 4.16 1uogA1 GLN 19 HB2 0.02 -0.06 0.05 -0.04 2.15 2.12 1uogA1 GLN 19 HB3 0.03 0.08 0.01 -0.04 2.02 2.11 1uogA1 GLN 19 HG2 -0.02 0.05 -0.42 -0.04 2.40 1.97 1uogA1 GLN 19 HG3 -0.01 0.05 -0.02 -0.04 2.39 2.37 1uogA1 GLN 19 HE21 0.02 0.01 0.00 -0.04 6.97 6.96 1uogA1 GLN 19 HE22 0.02 0.02 0.01 -0.04 7.69 7.70 1uogA1 ASP 20 H 0.07 0.05 -0.03 -0.55 8.40 7.94 1uogA1 ASP 20 HA 0.04 0.20 0.65 -0.75 4.63 4.76 1uogA1 ASP 20 HB2 0.06 -0.08 0.08 -0.04 2.71 2.73 1uogA1 ASP 20 HB3 0.04 0.07 -0.08 -0.04 2.70 2.69 1uogA1 GLU 21 H 0.14 0.01 -0.20 -0.55 8.60 8.00 1uogA1 GLU 21 HA 0.12 0.10 0.55 -0.75 4.29 4.30 1uogA1 GLU 21 HB2 0.31 0.12 0.08 -0.04 2.09 2.56 1uogA1 GLU 21 HB3 0.23 0.06 0.03 -0.04 1.99 2.27 1uogA1 GLU 21 HG2 0.08 0.05 0.04 -0.04 2.34 2.46 1uogA1 GLU 21 HG3 0.10 0.03 0.03 -0.04 2.34 2.45 1uogA1 PHE 22 H 0.16 0.38 -0.24 -0.55 8.34 8.09 1uogA1 PHE 22 HA -0.56 0.04 0.44 -0.75 4.62 3.80 1uogA1 PHE 22 HB2 -0.57 0.05 0.09 -0.04 3.15 2.68 1uogA1 PHE 22 HB3 -0.26 0.08 0.15 -0.04 3.06 3.00 1uogA1 PHE 22 HD2 -1.16 0.01 -0.04 -0.04 7.28 6.05 1uogA1 PHE 22 HE2 -0.86 0.05 -0.27 -0.04 7.38 6.25 1uogA1 PHE 22 HZ -0.23 0.00 -0.15 -0.04 7.32 6.90 1uogA1 ARG 23 H 0.00 0.39 -0.11 -0.55 8.46 8.19 1uogA1 ARG 23 HA -0.22 0.07 0.33 -0.75 4.34 3.76 1uogA1 ARG 23 HB2 -0.01 0.11 0.31 -0.04 1.90 2.26 1uogA1 ARG 23 HB3 -0.03 -0.01 0.04 -0.04 1.80 1.75 1uogA1 ARG 23 HG2 -0.07 -0.01 0.02 -0.04 1.67 1.56 1uogA1 ARG 23 HG3 -0.02 0.01 0.08 -0.04 1.67 1.70 1uogA1 ARG 23 HD2 -0.02 -0.09 0.05 -0.04 3.22 3.13 1uogA1 ARG 23 HD3 -0.02 0.10 0.10 -0.04 3.22 3.36 1uogA1 ARG 24 H -0.00 0.43 -0.22 -0.55 8.46 8.12 1uogA1 ARG 24 HA -0.01 0.05 0.49 -0.75 4.34 4.11 1uogA1 ARG 24 HB2 0.02 -0.03 0.12 -0.04 1.90 1.96 1uogA1 ARG 24 HB3 0.02 0.03 0.15 -0.04 1.80 1.95 1uogA1 ARG 24 HG2 0.07 -0.06 0.26 -0.04 1.67 1.90 1uogA1 ARG 24 HG3 0.07 0.11 0.07 -0.04 1.67 1.88 1uogA1 ARG 24 HD2 0.04 0.04 -0.01 -0.04 3.22 3.25 1uogA1 ARG 24 HD3 0.03 -0.03 0.00 -0.04 3.22 3.18 1uogA1 CYS 25 H 0.03 0.48 -0.20 -0.55 8.50 8.27 1uogA1 CYS 25 HA 0.07 0.02 0.43 -0.75 4.58 4.35 1uogA1 CYS 25 HB2 0.28 -0.03 0.16 -0.04 2.97 3.34 1uogA1 CYS 25 HB3 0.07 0.10 0.23 -0.04 2.97 3.32 1uogA1 LEU 26 H -0.23 0.53 -0.14 -0.55 8.37 7.98 1uogA1 LEU 26 HA -0.07 -0.08 0.38 -0.75 4.35 3.83 1uogA1 LEU 26 HB2 -0.27 0.14 0.21 -0.04 1.64 1.69 1uogA1 LEU 26 HB3 -0.17 -0.03 0.07 -0.04 1.64 1.47 1uogA1 LEU 26 HG -1.03 0.22 0.05 -0.04 1.64 0.84 1uogA1 LEU 26 HD13 -0.75 -0.03 -0.08 -0.04 0.93 0.03 1uogA1 LEU 26 HD23 -0.30 -0.04 -0.06 -0.04 0.89 0.45 1uogA1 ARG 27 H -0.07 0.48 -0.03 -0.55 8.46 8.29 1uogA1 ARG 27 HA -0.03 0.05 0.25 -0.75 4.34 3.86 1uogA1 ARG 27 HB2 -0.04 0.10 0.18 -0.04 1.90 2.10 1uogA1 ARG 27 HB3 -0.03 -0.02 0.21 -0.04 1.80 1.93 1uogA1 ARG 27 HG2 -0.01 -0.08 -0.08 -0.04 1.67 1.46 1uogA1 ARG 27 HG3 -0.02 0.02 -0.00 -0.04 1.67 1.63 1uogA1 ARG 27 HD2 -0.02 0.05 0.03 -0.04 3.22 3.25 1uogA1 ARG 27 HD3 -0.02 -0.04 0.02 -0.04 3.22 3.14 1uogA1 ASP 28 H -0.01 0.49 -0.02 -0.55 8.40 8.32 1uogA1 ASP 28 HA -0.01 0.11 0.62 -0.75 4.63 4.60 1uogA1 ASP 28 HB2 0.02 0.09 0.11 -0.04 2.71 2.88 1uogA1 ASP 28 HB3 0.01 -0.07 0.07 -0.04 2.70 2.67 1uogA1 LYS 29 H 0.03 0.49 0.12 -0.55 8.42 8.52 1uogA1 LYS 29 HA 0.02 0.16 1.15 -0.75 4.32 4.90 1uogA1 LYS 29 HB2 0.10 0.05 0.24 -0.04 1.87 2.22 1uogA1 LYS 29 HB3 0.08 -0.02 0.07 -0.04 1.79 1.88 1uogA1 LYS 29 HG2 0.03 -0.04 0.01 -0.04 1.46 1.42 1uogA1 LYS 29 HG3 0.04 -0.11 -0.27 -0.04 1.46 1.07 1uogA1 LYS 29 HD2 0.08 -0.11 0.09 -0.04 1.69 1.71 1uogA1 LYS 29 HD3 0.07 0.05 0.09 -0.04 1.68 1.85 1uogA1 LYS 29 HE2 0.03 0.09 0.06 -0.04 2.99 3.13 1uogA1 LYS 29 HE3 0.03 -0.09 0.02 -0.04 2.99 2.91 1uogA1 GLY 30 H 0.08 0.53 0.28 -0.55 8.43 8.78 1uogA1 GLY 30 HA2 0.11 -0.05 0.44 -0.51 4.01 3.99 1uogA1 GLY 30 HA3 0.08 0.27 0.33 -0.51 4.01 4.18 1uogA1 LEU 31 H 0.19 0.21 -0.15 -0.55 8.37 8.07 1uogA1 LEU 31 HA -0.03 0.19 0.55 -0.75 4.35 4.31 1uogA1 LEU 31 HB2 0.08 0.03 0.22 -0.04 1.64 1.93 1uogA1 LEU 31 HB3 0.19 0.13 -0.13 -0.04 1.64 1.79 1uogA1 LEU 31 HG 0.03 -0.06 -0.25 -0.04 1.64 1.32 1uogA1 LEU 31 HD13 0.16 0.00 -0.14 -0.04 0.93 0.92 1uogA1 LEU 31 HD23 0.09 0.03 -0.09 -0.04 0.89 0.87 1uogA1 PHE 32 H -0.45 0.60 0.33 -0.55 8.34 8.27 1uogA1 PHE 32 HA 0.07 0.13 0.36 -0.75 4.62 4.42 1uogA1 PHE 32 HB2 0.36 0.03 0.07 -0.04 3.15 3.56 1uogA1 PHE 32 HB3 0.35 0.12 0.11 -0.04 3.06 3.59 1uogA1 PHE 32 HD2 0.21 0.10 -0.52 -0.04 7.28 7.03 1uogA1 PHE 32 HE2 0.11 -0.03 -0.20 -0.04 7.38 7.22 1uogA1 PHE 32 HZ 0.18 -0.04 -0.17 -0.04 7.32 7.25 1uogA1 TYR 33 H 0.39 0.64 0.37 -0.55 8.29 9.13 1uogA1 TYR 33 HA -0.04 0.29 1.07 -0.75 4.56 5.13 1uogA1 TYR 33 HB2 -0.01 -0.07 0.13 -0.04 3.06 3.08 1uogA1 TYR 33 HB3 -0.03 -0.08 -0.01 -0.04 2.98 2.81 1uogA1 TYR 33 HD2 -0.04 0.03 -0.22 -0.04 7.15 6.87 1uogA1 TYR 33 HE2 -0.04 0.03 -0.12 -0.04 6.85 6.68 1uogA1 LEU 34 H 0.13 0.59 0.37 -0.55 8.37 8.91 1uogA1 LEU 34 HA 0.24 0.37 1.22 -0.75 4.35 5.42 1uogA1 LEU 34 HB2 0.28 0.07 -0.19 -0.04 1.64 1.76 1uogA1 LEU 34 HB3 0.08 -0.09 0.08 -0.04 1.64 1.66 1uogA1 LEU 34 HG 0.10 0.03 -0.04 -0.04 1.64 1.68 1uogA1 LEU 34 HD13 0.19 0.02 -0.12 -0.04 0.93 0.98 1uogA1 LEU 34 HD23 0.08 -0.02 -0.09 -0.04 0.89 0.81 1uogA1 THR 35 H 0.09 0.61 0.39 -0.55 8.28 8.82 1uogA1 THR 35 HA 0.02 0.33 1.19 -0.75 4.39 5.17 1uogA1 THR 35 HB -0.01 -0.08 0.21 -0.04 4.32 4.41 1uogA1 THR 35 HG23 -0.02 0.07 -0.15 -0.04 1.22 1.08 1uogA1 ASP 36 H -0.00 0.31 0.28 -0.55 8.40 8.43 1uogA1 ASP 36 HA -0.01 0.06 0.43 -0.75 4.63 4.35 1uogA1 ASP 36 HB2 0.00 -0.06 0.02 -0.04 2.71 2.63 1uogA1 ASP 36 HB3 -0.01 0.01 0.26 -0.04 2.70 2.93 1uogA1 CYS 37 H -0.02 0.04 0.01 -0.55 8.50 7.99 1uogA1 CYS 37 HA -0.03 0.25 0.86 -0.75 4.58 4.91 1uogA1 CYS 37 HB2 -0.04 0.05 0.11 -0.04 2.97 3.05 1uogA1 CYS 37 HB3 -0.00 0.08 -0.25 -0.04 2.97 2.75 1uogA1 GLY 38 H -0.03 0.04 0.08 -0.55 8.43 7.97 1uogA1 GLY 38 HA2 -0.03 0.01 0.24 -0.51 4.01 3.72 1uogA1 GLY 38 HA3 -0.05 0.21 0.41 -0.51 4.01 4.07 1uogA1 LEU 39 H -0.04 -0.02 -0.22 -0.55 8.37 7.54 1uogA1 LEU 39 HA -0.05 0.08 0.61 -0.75 4.35 4.23 1uogA1 LEU 39 HB2 -0.03 0.02 -0.08 -0.04 1.64 1.51 1uogA1 LEU 39 HB3 -0.04 -0.00 -0.12 -0.04 1.64 1.43 1uogA1 LEU 39 HG -0.09 0.06 -0.31 -0.04 1.64 1.26 1uogA1 LEU 39 HD13 -0.12 0.01 -0.12 -0.04 0.93 0.66 1uogA1 LEU 39 HD23 -0.18 0.03 -0.38 -0.04 0.89 0.32 1uogA1 THR 40 H 0.00 -0.00 -0.02 -0.55 8.28 7.71 1uogA1 THR 40 HA 0.01 0.34 1.07 -0.75 4.39 5.05 1uogA1 THR 40 HB -0.00 0.16 0.06 -0.04 4.32 4.49 1uogA1 THR 40 HG23 -0.00 -0.05 0.16 -0.04 1.22 1.28 1uogA1 ASP 41 H 0.03 -0.13 0.08 -0.55 8.40 7.82 1uogA1 ASP 41 HA 0.08 0.20 0.55 -0.75 4.63 4.70 1uogA1 ASP 41 HB2 0.07 0.23 -0.87 -0.04 2.71 2.09 1uogA1 ASP 41 HB3 0.05 -0.05 -0.16 -0.04 2.70 2.50 1uogA1 THR 42 H 0.02 0.17 0.16 -0.55 8.28 8.08 1uogA1 THR 42 HA -0.01 0.21 0.66 -0.75 4.39 4.50 1uogA1 THR 42 HB -0.01 -0.20 0.24 -0.04 4.32 4.31 1uogA1 THR 42 HG23 -0.02 0.04 -0.06 -0.04 1.22 1.14 1uogA1 GLU 43 H -0.01 0.12 0.09 -0.55 8.60 8.25 1uogA1 GLU 43 HA -0.07 0.09 0.31 -0.75 4.29 3.87 1uogA1 LEU 44 H 0.02 -0.09 -0.48 -0.55 8.37 7.28 1uogA1 LEU 44 HA -0.18 0.09 0.41 -0.75 4.35 3.92 1uogA1 LEU 44 HB2 0.12 -0.03 -0.01 -0.04 1.64 1.68 1uogA1 LEU 44 HB3 0.04 0.17 0.03 -0.04 1.64 1.83 1uogA1 LEU 44 HG 0.06 0.03 -0.25 -0.04 1.64 1.44 1uogA1 LEU 44 HD13 0.11 -0.01 -0.06 -0.04 0.93 0.93 1uogA1 LEU 44 HD23 0.12 0.03 -0.27 -0.04 0.89 0.73 1uogA1 LYS 45 H -0.03 0.41 -0.15 -0.55 8.42 8.09 1uogA1 LYS 45 HA -0.03 0.00 0.32 -0.75 4.32 3.86 1uogA1 LYS 45 HB2 -0.02 0.05 0.24 -0.04 1.87 2.10 1uogA1 LYS 45 HB3 -0.04 0.10 0.20 -0.04 1.79 2.01 1uogA1 LYS 45 HG2 -0.03 -0.03 -0.11 -0.04 1.46 1.26 1uogA1 LYS 45 HG3 -0.02 -0.08 0.04 -0.04 1.46 1.37 1uogA1 LYS 45 HD2 -0.00 0.02 0.05 -0.04 1.69 1.72 1uogA1 LYS 45 HD3 -0.01 -0.01 0.05 -0.04 1.68 1.67 1uogA1 LYS 45 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.91 1uogA1 LYS 45 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 1uogA1 SER 46 H -0.12 0.22 -0.35 -0.55 8.46 7.67 1uogA1 SER 46 HA -0.10 0.03 0.29 -0.75 4.49 3.96 1uogA1 SER 46 HB2 -0.09 -0.02 0.01 -0.04 3.95 3.82 1uogA1 SER 46 HB3 -0.14 0.01 0.10 -0.04 3.93 3.87 1uogA1 ALA 47 H -0.41 0.55 -0.03 -0.55 8.40 7.96 1uogA1 ALA 47 HA -0.52 -0.02 0.49 -0.75 4.34 3.54 1uogA1 ALA 47 HB3 -1.66 0.02 0.05 -0.04 1.41 -0.22 1uogA1 LYS 48 H -0.28 0.70 -0.14 -0.55 8.42 8.15 1uogA1 LYS 48 HA -0.30 0.04 0.32 -0.75 4.32 3.62 1uogA1 LYS 48 HB2 0.05 0.03 -0.01 -0.04 1.87 1.90 1uogA1 LYS 48 HB3 0.00 0.00 0.16 -0.04 1.79 1.91 1uogA1 LYS 48 HG2 0.31 -0.00 -0.08 -0.04 1.46 1.65 1uogA1 LYS 48 HG3 0.47 0.00 -0.06 -0.04 1.46 1.83 1uogA1 LYS 48 HD2 0.10 -0.05 -0.02 -0.04 1.69 1.67 1uogA1 LYS 48 HD3 0.09 -0.01 -0.06 -0.04 1.68 1.66 1uogA1 LYS 48 HE2 0.23 0.05 -0.03 -0.04 2.99 3.19 1uogA1 LYS 48 HE3 0.16 -0.01 -0.02 -0.04 2.99 3.09 1uogA1 ASP 49 H -0.06 0.70 0.11 -0.55 8.40 8.60 1uogA1 ASP 49 HA -0.02 0.01 0.30 -0.75 4.63 4.17 1uogA1 ASP 49 HB2 -0.04 0.05 0.12 -0.04 2.71 2.80 1uogA1 ASP 49 HB3 -0.01 -0.04 0.02 -0.04 2.70 2.63 1uogA1 LEU 50 H -0.09 0.38 -0.43 -0.55 8.37 7.69 1uogA1 LEU 50 HA -0.02 -0.01 0.34 -0.75 4.35 3.90 1uogA1 LEU 50 HB2 -0.08 0.03 0.12 -0.04 1.64 1.68 1uogA1 LEU 50 HB3 -0.07 0.15 0.16 -0.04 1.64 1.85 1uogA1 LEU 50 HG -0.08 0.01 -0.37 -0.04 1.64 1.16 1uogA1 LEU 50 HD13 0.02 -0.03 -0.02 -0.04 0.93 0.86 1uogA1 LEU 50 HD23 -0.22 -0.04 -0.01 -0.04 0.89 0.57 1uogA1 VAL 51 H -0.10 0.64 0.04 -0.55 8.24 8.27 1uogA1 VAL 51 HA -0.16 0.00 0.69 -0.75 4.13 3.91 1uogA1 VAL 51 HB -0.68 -0.04 0.12 -0.04 2.12 1.48 1uogA1 VAL 51 HG13 -0.55 0.08 0.03 -0.04 0.97 0.49 1uogA1 VAL 51 HG23 -1.02 -0.01 -0.01 -0.04 0.95 -0.13 1uogA1 ILE 52 H -0.20 0.66 -0.17 -0.55 8.25 7.99 1uogA1 ILE 52 HA -0.39 0.04 0.29 -0.75 4.18 3.37 1uogA1 ILE 52 HB -0.09 0.09 0.05 -0.04 1.89 1.90 1uogA1 ILE 52 HG12 -0.14 -0.00 -0.05 -0.04 1.49 1.26 1uogA1 ILE 52 HG13 -0.08 0.12 -0.03 -0.04 1.21 1.18 1uogA1 ILE 52 HG23 -0.29 -0.01 -0.10 -0.04 0.93 0.49 1uogA1 ILE 52 HD13 0.13 -0.04 -0.19 -0.04 0.88 0.74 1uogA1 ASP 53 H -0.06 0.47 -0.17 -0.55 8.40 8.09 1uogA1 ASP 53 HA 0.02 0.04 0.47 -0.75 4.63 4.41 1uogA1 ASP 53 HB2 0.04 0.14 0.13 -0.04 2.71 2.98 1uogA1 ASP 53 HB3 0.07 0.06 0.07 -0.04 2.70 2.86 1uogA1 PHE 54 H 0.07 0.38 -0.22 -0.55 8.34 8.02 1uogA1 PHE 54 HA -0.05 -0.06 0.44 -0.75 4.62 4.19 1uogA1 PHE 54 HB2 -0.10 -0.04 0.16 -0.04 3.15 3.13 1uogA1 PHE 54 HB3 -0.25 0.17 0.22 -0.04 3.06 3.16 1uogA1 PHE 54 HD2 -0.13 0.02 -0.09 -0.04 7.28 7.04 1uogA1 PHE 54 HE2 -0.21 0.01 -0.11 -0.04 7.38 7.03 1uogA1 PHE 54 HZ -0.29 0.08 -0.11 -0.04 7.32 6.96 1uogA1 PHE 55 H -0.07 0.57 -0.14 -0.55 8.34 8.15 1uogA1 PHE 55 HA 0.06 0.01 0.28 -0.75 4.62 4.20 1uogA1 PHE 55 HB2 -0.27 0.07 0.10 -0.04 3.15 3.02 1uogA1 PHE 55 HB3 0.20 0.02 -0.09 -0.04 3.06 3.15 1uogA1 PHE 55 HD2 0.02 -0.03 -0.11 -0.04 7.28 7.12 1uogA1 PHE 55 HE2 0.44 0.02 -0.27 -0.04 7.38 7.53 1uogA1 PHE 55 HZ 0.28 0.03 -0.31 -0.04 7.32 7.28 1uogA1 GLU 56 H -0.05 0.39 -0.27 -0.55 8.60 8.12 1uogA1 GLU 56 HA -0.02 0.06 0.49 -0.75 4.29 4.06 1uogA1 HIS 57 H -0.13 0.70 0.07 -0.55 8.41 8.49 1uogA1 HIS 57 HA -0.05 0.15 0.76 -0.75 4.63 4.74 1uogA1 HIS 57 HB2 -0.03 0.03 -0.03 -0.04 3.26 3.19 1uogA1 HIS 57 HB3 -0.03 -0.10 0.05 -0.04 3.20 3.08 1uogA1 HIS 57 HD2 0.00 0.06 -0.11 -0.04 6.97 6.88 1uogA1 HIS 57 HE1 0.02 -0.03 -0.03 -0.04 7.75 7.67 1uogA1 GLY 58 H -0.26 0.47 0.15 -0.55 8.43 8.24 1uogA1 GLY 58 HA2 -0.24 -0.11 0.62 -0.51 4.01 3.77 1uogA1 GLY 58 HA3 -0.89 0.08 0.33 -0.51 4.01 3.02 1uogA1 SER 59 H -0.16 0.05 0.18 -0.55 8.46 7.99 1uogA1 SER 59 HA -0.11 0.17 0.46 -0.75 4.49 4.27 1uogA1 SER 59 HB2 -0.06 -0.05 0.09 -0.04 3.95 3.88 1uogA1 SER 59 HB3 -0.06 0.13 0.15 -0.04 3.93 4.11 1uogA1 GLU 60 H -0.09 0.22 0.18 -0.55 8.60 8.36 1uogA1 GLU 60 HA -0.14 0.14 0.37 -0.75 4.29 3.90 1uogA1 GLU 60 HB2 -0.05 0.07 0.17 -0.04 2.09 2.24 1uogA1 GLU 60 HB3 -0.04 -0.04 0.07 -0.04 1.99 1.93 1uogA1 GLU 60 HG2 -0.02 0.01 0.02 -0.04 2.34 2.32 1uogA1 GLU 60 HG3 -0.03 -0.02 0.00 -0.04 2.34 2.25 1uogA1 ALA 61 H -0.06 0.05 -0.22 -0.55 8.40 7.63 1uogA1 ALA 61 HA -0.03 0.11 0.52 -0.75 4.34 4.20 1uogA1 ALA 61 HB3 -0.03 0.01 0.05 -0.04 1.41 1.40 1uogA1 GLU 62 H -0.06 0.11 -0.11 -0.55 8.60 7.99 1uogA1 GLU 62 HA -0.00 0.10 0.68 -0.75 4.29 4.31 1uogA1 GLU 62 HB2 -0.02 -0.09 0.12 -0.04 2.09 2.06 1uogA1 GLU 62 HB3 0.06 0.04 -0.04 -0.04 1.99 2.01 1uogA1 GLU 62 HG2 0.01 -0.01 0.04 -0.04 2.34 2.34 1uogA1 GLU 62 HG3 0.03 -0.00 0.04 -0.04 2.34 2.37 1uogA1 LYS 63 H -0.16 0.48 -0.23 -0.55 8.42 7.96 1uogA1 LYS 63 HA 0.01 0.03 0.50 -0.75 4.32 4.11 1uogA1 LYS 63 HB2 -0.27 0.07 0.08 -0.04 1.87 1.71 1uogA1 LYS 63 HB3 -0.75 -0.01 -0.07 -0.04 1.79 0.93 1uogA1 LYS 63 HG2 -0.96 -0.03 -0.14 -0.04 1.46 0.29 1uogA1 LYS 63 HG3 -0.57 0.04 -0.40 -0.04 1.46 0.49 1uogA1 LYS 63 HD2 -0.30 -0.11 -0.12 -0.04 1.69 1.13 1uogA1 LYS 63 HD3 -0.74 -0.03 -0.09 -0.04 1.68 0.78 1uogA1 LYS 63 HE2 -0.45 0.02 -0.08 -0.04 2.99 2.44 1uogA1 LYS 63 HE3 -0.29 0.21 -0.12 -0.04 2.99 2.75 1uogA1 ARG 64 H -0.05 0.45 -0.16 -0.55 8.46 8.15 1uogA1 ARG 64 HA 0.03 0.03 0.33 -0.75 4.34 3.98 1uogA1 ARG 64 HB2 -0.01 0.17 0.23 -0.04 1.90 2.25 1uogA1 ARG 64 HB3 0.00 -0.03 -0.01 -0.04 1.80 1.72 1uogA1 ARG 64 HG2 0.02 0.01 0.06 -0.04 1.67 1.71 1uogA1 ARG 64 HG3 0.00 0.04 0.07 -0.04 1.67 1.74 1uogA1 ARG 64 HD2 -0.00 -0.05 0.03 -0.04 3.22 3.16 1uogA1 ARG 64 HD3 0.00 -0.01 0.02 -0.04 3.22 3.19 1uogA1 ALA 65 H 0.00 0.20 -0.35 -0.55 8.40 7.70 1uogA1 ALA 65 HA -0.00 0.05 0.31 -0.75 4.34 3.95 1uogA1 ALA 65 HB3 -0.00 -0.00 0.05 -0.04 1.41 1.41 1uogA1 VAL 66 H 0.03 0.49 -0.56 -0.55 8.24 7.65 1uogA1 VAL 66 HA -0.03 0.15 0.74 -0.75 4.13 4.24 1uogA1 VAL 66 HB -0.06 -0.09 0.17 -0.04 2.12 2.10 1uogA1 VAL 66 HG13 -0.14 -0.05 -0.38 -0.04 0.97 0.36 1uogA1 VAL 66 HG23 -0.02 0.04 0.06 -0.04 0.95 1.00 1uogA1 THR 67 H 0.05 0.45 -0.15 -0.55 8.28 8.08 1uogA1 THR 67 HA 0.11 0.17 0.90 -0.75 4.39 4.81 1uogA1 THR 67 HB 0.08 0.03 0.16 -0.04 4.32 4.56 1uogA1 THR 67 HG23 0.11 0.07 -0.00 -0.04 1.22 1.37 1uogA1 SER 68 H 0.00 0.19 0.17 -0.55 8.46 8.27 1uogA1 SER 68 HA -0.01 0.08 0.53 -0.75 4.49 4.33 1uogA1 SER 68 HB2 -0.02 0.11 0.16 -0.04 3.95 4.16 1uogA1 SER 68 HB3 -0.03 -0.09 0.18 -0.04 3.93 3.95 1uogA1 PRO 69 HA 0.00 0.16 0.54 -0.51 4.44 4.64 1uogA1 PRO 69 HB2 -0.00 -0.01 0.04 -0.04 2.28 2.27 1uogA1 PRO 69 HB3 -0.00 0.03 0.13 -0.04 2.02 2.13 1uogA1 PRO 69 HG2 -0.01 -0.02 0.08 -0.04 2.03 2.04 1uogA1 PRO 69 HG3 -0.01 0.02 0.08 -0.04 2.03 2.08 1uogA1 PRO 69 HD2 -0.02 0.05 0.25 -0.04 3.68 3.92 1uogA1 PRO 69 HD3 -0.01 0.19 0.18 -0.04 3.65 3.97 1uogA1 VAL 70 H -0.01 0.08 -0.17 -0.55 8.24 7.58 1uogA1 VAL 70 HA -0.01 0.26 0.81 -0.75 4.13 4.44 1uogA1 VAL 70 HB -0.01 0.00 -0.04 -0.04 2.12 2.03 1uogA1 VAL 70 HG13 -0.02 -0.03 0.01 -0.04 0.97 0.89 1uogA1 VAL 70 HG23 -0.01 0.01 -0.04 -0.04 0.95 0.87 1uogA1 PRO 71 HA -0.03 0.12 0.59 -0.51 4.44 4.61 1uogA1 PRO 71 HB2 -0.03 0.04 0.17 -0.04 2.28 2.41 1uogA1 PRO 71 HB3 -0.02 0.08 0.04 -0.04 2.02 2.08 1uogA1 PRO 71 HG2 -0.02 0.03 0.08 -0.04 2.03 2.07 1uogA1 PRO 71 HG3 -0.02 0.04 0.08 -0.04 2.03 2.09 1uogA1 PRO 71 HD2 -0.02 0.06 0.11 -0.04 3.68 3.80 1uogA1 PRO 71 HD3 -0.01 0.21 0.14 -0.04 3.65 3.94 1uogA1 THR 72 H -0.03 0.41 -0.08 -0.55 8.28 8.03 1uogA1 THR 72 HA -0.03 0.21 0.63 -0.75 4.39 4.44 1uogA1 THR 72 HB -0.02 0.04 0.01 -0.04 4.32 4.31 1uogA1 THR 72 HG23 -0.02 -0.01 -0.15 -0.04 1.22 1.00 1uogA1 MET 73 H -0.05 0.11 -0.19 -0.55 8.47 7.80 1uogA1 MET 73 HA -0.07 0.06 0.07 -0.75 4.52 3.82 1uogA1 MET 73 HB2 -0.03 0.18 0.07 -0.04 2.15 2.34 1uogA1 MET 73 HB3 -0.03 -0.03 0.06 -0.04 2.03 1.98 1uogA1 MET 73 HG2 -0.08 -0.02 -0.15 -0.04 2.63 2.34 1uogA1 MET 73 HG3 -0.05 0.04 -0.41 -0.04 2.56 2.09 1uogA1 MET 73 HE3 -0.01 0.02 -0.10 -0.04 2.10 1.96 1uogA1 ARG 74 H -0.06 -0.03 -0.25 -0.55 8.46 7.56 1uogA1 ARG 74 HA -0.06 0.20 0.58 -0.75 4.34 4.31 1uogA1 ARG 74 HB2 -0.04 0.01 -0.07 -0.04 1.90 1.76 1uogA1 ARG 74 HB3 -0.06 -0.05 -0.01 -0.04 1.80 1.64 1uogA1 ARG 74 HG2 -0.08 0.00 -0.18 -0.04 1.67 1.37 1uogA1 ARG 74 HG3 -0.06 0.03 -0.03 -0.04 1.67 1.57 1uogA1 ARG 74 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.11 1uogA1 ARG 74 HD3 -0.04 -0.01 -0.08 -0.04 3.22 3.05 1uogA1 ARG 75 H -0.10 0.11 0.03 -0.55 8.46 7.95 1uogA1 ARG 75 HA -0.23 0.21 0.56 -0.75 4.34 4.13 1uogA1 ARG 75 HB2 -0.12 -0.08 0.06 -0.04 1.90 1.72 1uogA1 ARG 75 HB3 -0.19 -0.02 0.10 -0.04 1.80 1.65 1uogA1 ARG 75 HG2 -0.11 -0.12 -0.49 -0.04 1.67 0.91 1uogA1 ARG 75 HG3 -0.12 0.13 -0.01 -0.04 1.67 1.63 1uogA1 ARG 75 HD2 -0.21 -0.14 -0.03 -0.04 3.22 2.79 1uogA1 ARG 75 HD3 -0.17 0.17 0.04 -0.04 3.22 3.21 1uogA1 GLY 76 H -0.51 0.53 0.36 -0.55 8.43 8.26 1uogA1 GLY 76 HA2 -0.20 0.07 0.53 -0.51 4.01 3.89 1uogA1 GLY 76 HA3 -0.10 0.25 0.45 -0.51 4.01 4.10 1uogA1 PHE 77 H 0.19 0.69 0.40 -0.55 8.34 9.06 1uogA1 PHE 77 HA 0.16 0.27 0.83 -0.75 4.62 5.12 1uogA1 PHE 77 HB2 0.23 -0.07 0.08 -0.04 3.15 3.34 1uogA1 PHE 77 HB3 0.12 0.07 -0.02 -0.04 3.06 3.19 1uogA1 PHE 77 HD2 0.34 -0.00 -0.16 -0.04 7.28 7.42 1uogA1 PHE 77 HE2 0.12 -0.02 -0.10 -0.04 7.38 7.34 1uogA1 PHE 77 HZ 0.02 0.03 -0.08 -0.04 7.32 7.25 1uogA1 THR 78 H -0.47 0.56 0.34 -0.55 8.28 8.16 1uogA1 THR 78 HA -0.30 0.13 0.81 -0.75 4.39 4.29 1uogA1 THR 78 HB -0.24 -0.05 0.05 -0.04 4.32 4.03 1uogA1 THR 78 HG23 -0.13 0.03 -0.17 -0.04 1.22 0.91 1uogA1 GLY 79 H -0.33 0.14 0.10 -0.55 8.43 7.79 1uogA1 GLY 79 HA2 -0.35 0.23 0.91 -0.51 4.01 4.29 1uogA1 GLY 79 HA3 -0.10 -0.00 0.35 -0.51 4.01 3.75 1uogA1 LEU 80 H -0.17 0.72 0.13 -0.55 8.37 8.50 1uogA1 LEU 80 HA -0.07 0.14 0.66 -0.75 4.35 4.33 1uogA1 SER 98 HA -0.31 0.09 0.45 -0.75 4.49 3.96 1uogA1 SER 98 HB2 -0.69 0.05 0.18 -0.04 3.95 3.44 1uogA1 SER 98 HB3 -0.08 -0.09 0.18 -0.04 3.93 3.90 1uogA1 MET 99 H -0.47 0.45 0.40 -0.55 8.47 8.31 1uogA1 MET 99 HA -0.39 0.19 1.03 -0.75 4.52 4.61 1uogA1 MET 99 HB2 -1.05 -0.09 0.01 -0.04 2.15 0.98 1uogA1 MET 99 HB3 -0.49 0.01 0.11 -0.04 2.03 1.62 1uogA1 MET 99 HG2 -0.08 0.04 -0.18 -0.04 2.63 2.36 1uogA1 MET 99 HG3 -0.17 -0.01 -0.44 -0.04 2.56 1.90 1uogA1 MET 99 HE3 0.16 0.02 -0.12 -0.04 2.10 2.12 1uogA1 CYS 100 H -0.39 0.59 0.44 -0.55 8.50 8.58 1uogA1 CYS 100 HA 0.12 0.29 1.08 -0.75 4.58 5.31 1uogA1 CYS 100 HB2 -0.10 -0.01 -0.19 -0.04 2.97 2.62 1uogA1 CYS 100 HB3 -0.11 -0.06 0.02 -0.04 2.97 2.77 1uogA1 TYR 101 H 0.40 0.60 0.38 -0.55 8.29 9.13 1uogA1 TYR 101 HA 0.09 0.30 0.78 -0.75 4.56 4.97 1uogA1 TYR 101 HB2 0.05 0.00 -0.01 -0.04 3.06 3.06 1uogA1 TYR 101 HB3 -0.12 -0.06 0.12 -0.04 2.98 2.87 1uogA1 TYR 101 HD2 -0.45 -0.01 -0.14 -0.04 7.15 6.51 1uogA1 TYR 101 HE2 -0.23 0.02 0.01 -0.04 6.85 6.61 1uogA1 SER 102 H -0.66 0.56 0.20 -0.55 8.46 8.01 1uogA1 SER 102 HA -0.04 0.35 1.12 -0.75 4.49 5.16 1uogA1 SER 102 HB2 -0.19 -0.20 -0.68 -0.04 3.95 2.84 1uogA1 SER 102 HB3 -0.08 0.18 -0.15 -0.04 3.93 3.84 1uogA1 MET 103 H 0.03 0.61 0.45 -0.55 8.47 9.01 1uogA1 MET 103 HA -0.18 0.04 0.91 -0.75 4.52 4.54 1uogA1 MET 103 HB2 0.34 -0.02 -0.06 -0.04 2.15 2.37 1uogA1 MET 103 HB3 0.05 0.05 -0.03 -0.04 2.03 2.05 1uogA1 MET 103 HG2 0.05 -0.03 0.04 -0.04 2.63 2.64 1uogA1 MET 103 HG3 0.21 0.05 -0.26 -0.04 2.56 2.51 1uogA1 MET 103 HE3 0.33 0.03 -0.14 -0.04 2.10 2.28 1uogA1 GLY 104 H -0.28 0.14 0.16 -0.55 8.43 7.92 1uogA1 GLY 104 HA2 -0.20 0.12 0.32 -0.51 4.01 3.74 1uogA1 GLY 104 HA3 -0.18 0.13 0.54 -0.51 4.01 3.99 1uogA1 THR 105 H -0.15 0.25 0.19 -0.55 8.28 8.02 1uogA1 THR 105 HA -0.19 0.09 0.41 -0.75 4.39 3.94 1uogA1 THR 105 HB 0.09 -0.02 0.11 -0.04 4.32 4.47 1uogA1 THR 105 HG23 0.06 0.02 0.04 -0.04 1.22 1.30 1uogA1 ALA 106 H -0.12 0.21 -0.11 -0.55 8.40 7.82 1uogA1 ALA 106 HA -0.03 0.10 0.66 -0.75 4.34 4.31 1uogA1 ALA 106 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.35 1uogA1 ASP 107 H -0.04 0.14 0.14 -0.55 8.40 8.09 1uogA1 ASP 107 HA -0.06 0.05 0.33 -0.75 4.63 4.20 1uogA1 ASP 107 HB2 -0.08 0.17 0.02 -0.04 2.71 2.78 1uogA1 ASP 107 HB3 -0.07 0.02 0.19 -0.04 2.70 2.80 1uogA1 ASN 108 H -0.15 -0.02 -0.20 -0.55 8.53 7.62 1uogA1 ASN 108 HA -0.31 0.21 0.79 -0.75 4.76 4.69 1uogA1 ASN 108 HB2 -0.56 -0.04 0.00 -0.04 2.88 2.23 1uogA1 ASN 108 HB3 -1.05 -0.01 0.05 -0.04 2.79 1.74 1uogA1 ASN 108 HD21 -0.23 0.64 -0.10 -0.04 7.03 7.29 1uogA1 ASN 108 HD22 0.01 -0.08 -0.11 -0.04 7.74 7.52 1uogA1 LEU 109 H -0.43 0.18 0.19 -0.55 8.37 7.76 1uogA1 LEU 109 HA -0.22 0.13 0.73 -0.75 4.35 4.23 1uogA1 LEU 109 HB2 -0.16 -0.05 0.17 -0.04 1.64 1.56 1uogA1 LEU 109 HB3 -0.12 0.06 0.02 -0.04 1.64 1.56 1uogA1 LEU 109 HG -0.16 -0.01 -0.37 -0.04 1.64 1.06 1uogA1 LEU 109 HD13 -0.07 -0.00 -0.36 -0.04 0.93 0.45 1uogA1 LEU 109 HD23 -0.08 0.05 -0.05 -0.04 0.89 0.77 1uogA1 PHE 110 H -0.06 0.28 0.04 -0.55 8.34 8.04 1uogA1 PHE 110 HA -0.38 0.21 0.65 -0.75 4.62 4.35 1uogA1 PHE 110 HB2 -0.03 0.07 0.04 -0.04 3.15 3.19 1uogA1 PHE 110 HB3 -0.02 -0.23 -0.08 -0.04 3.06 2.69 1uogA1 PHE 110 HD2 0.15 0.06 -0.12 -0.04 7.28 7.33 1uogA1 PHE 110 HE2 0.20 0.04 -0.09 -0.04 7.38 7.48 1uogA1 PHE 110 HZ 0.10 0.08 -0.06 -0.04 7.32 7.40 1uogA1 PRO 111 HA -0.16 0.16 0.51 -0.51 4.44 4.43 1uogA1 PRO 111 HB2 -0.35 -0.02 0.04 -0.04 2.28 1.91 1uogA1 PRO 111 HB3 -0.24 0.07 0.09 -0.04 2.02 1.90 1uogA1 PRO 111 HG2 -1.85 0.00 0.10 -0.04 2.03 0.24 1uogA1 PRO 111 HG3 -1.61 0.15 0.08 -0.04 2.03 0.61 1uogA1 PRO 111 HD2 -1.83 -0.05 0.25 -0.04 3.68 2.01 1uogA1 PRO 111 HD3 -0.91 0.36 0.26 -0.04 3.65 3.32 1uogA1 SER 112 H -0.12 -0.01 -0.14 -0.55 8.46 7.63 1uogA1 SER 112 HA 0.07 -0.37 0.12 -0.75 4.49 3.56 1uogA1 SER 112 HB2 0.06 0.19 -0.44 -0.04 3.95 3.72 1uogA1 SER 112 HB3 0.02 0.01 0.05 -0.04 3.93 3.97 1uogA1 GLY 113 H 0.01 0.22 0.14 -0.55 8.43 8.26 1uogA1 GLY 113 HA2 0.01 0.10 0.35 -0.51 4.01 3.97 1uogA1 GLY 113 HA3 0.02 0.16 0.39 -0.51 4.01 4.07 1uogA1 ASP 114 H 0.04 0.29 -0.15 -0.55 8.40 8.03 1uogA1 ASP 114 HA -0.01 0.22 0.54 -0.75 4.63 4.62 1uogA1 ASP 114 HB2 0.01 0.04 0.01 -0.04 2.71 2.73 1uogA1 ASP 114 HB3 -0.00 0.05 -0.08 -0.04 2.70 2.62 1uogA1 PHE 115 H 0.14 0.15 -0.19 -0.55 8.34 7.89 1uogA1 PHE 115 HA 0.02 0.13 0.36 -0.75 4.62 4.38 1uogA1 PHE 115 HB2 -0.12 0.16 0.11 -0.04 3.15 3.26 1uogA1 PHE 115 HB3 -0.11 -0.24 0.12 -0.04 3.06 2.79 1uogA1 PHE 115 HD2 -0.14 0.01 -0.20 -0.04 7.28 6.90 1uogA1 PHE 115 HE2 -0.76 0.06 -0.02 -0.04 7.38 6.61 1uogA1 PHE 115 HZ -2.43 0.08 0.00 -0.04 7.32 4.94 1uogA1 GLU 116 H 0.00 0.10 -0.20 -0.55 8.60 7.96 1uogA1 GLU 116 HA -0.89 0.09 0.22 -0.75 4.29 2.95 1uogA1 GLU 116 HB2 -0.70 0.03 0.03 -0.04 2.09 1.41 1uogA1 GLU 116 HB3 -0.22 0.03 0.03 -0.04 1.99 1.78 1uogA1 GLU 116 HG2 -0.25 0.03 -0.24 -0.04 2.34 1.84 1uogA1 GLU 116 HG3 -0.79 -0.02 -0.01 -0.04 2.34 1.48 1uogA1 ARG 117 H -0.09 0.10 -0.49 -0.55 8.46 7.43 1uogA1 ARG 117 HA -0.07 0.08 0.44 -0.75 4.34 4.04 1uogA1 ARG 117 HB2 -0.05 -0.03 0.10 -0.04 1.90 1.89 1uogA1 ARG 117 HB3 -0.05 0.06 0.06 -0.04 1.80 1.83 1uogA1 ARG 117 HG2 -0.03 -0.01 0.04 -0.04 1.67 1.63 1uogA1 ARG 117 HG3 -0.03 0.02 0.01 -0.04 1.67 1.63 1uogA1 ARG 117 HD2 -0.03 -0.02 -0.07 -0.04 3.22 3.06 1uogA1 ARG 117 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.15 1uogA1 ILE 118 H -0.07 0.51 0.04 -0.55 8.25 8.18 1uogA1 ILE 118 HA -0.11 0.03 0.35 -0.75 4.18 3.69 1uogA1 ILE 118 HB -0.15 0.06 0.12 -0.04 1.89 1.89 1uogA1 ILE 118 HG12 -0.11 -0.04 -0.02 -0.04 1.49 1.27 1uogA1 ILE 118 HG13 -0.08 0.05 0.03 -0.04 1.21 1.17 1uogA1 ILE 118 HG23 -0.41 0.01 -0.29 -0.04 0.93 0.20 1uogA1 ILE 118 HD13 -0.10 0.01 -0.08 -0.04 0.88 0.66 1uogA1 TRP 119 H 0.05 0.72 -0.07 -0.55 7.97 8.12 1uogA1 TRP 119 HA 0.02 0.02 0.53 -0.75 4.62 4.43 1uogA1 TRP 119 HB2 -0.17 0.09 0.02 -0.04 3.23 3.12 1uogA1 TRP 119 HB3 0.26 0.02 -0.06 -0.04 3.23 3.42 1uogA1 TRP 119 HD1 -1.16 -0.00 0.04 -0.04 7.22 6.06 1uogA1 TRP 119 HE1 -0.76 0.16 0.12 -0.04 10.20 9.68 1uogA1 TRP 119 HE3 0.40 -0.02 -0.07 -0.04 7.59 7.86 1uogA1 TRP 119 HZ2 -0.89 0.10 -0.15 -0.04 7.44 6.46 1uogA1 TRP 119 HZ3 0.46 0.04 -0.12 -0.04 7.13 7.46 1uogA1 TRP 119 HH2 -0.25 0.04 -0.08 -0.04 7.19 6.85 1uogA1 THR 120 H 0.07 0.61 -0.11 -0.55 8.28 8.30 1uogA1 THR 120 HA 0.28 0.04 0.44 -0.75 4.39 4.40 1uogA1 THR 120 HB -0.01 0.29 0.27 -0.04 4.32 4.83 1uogA1 THR 120 HG23 0.08 -0.02 -0.14 -0.04 1.22 1.10 1uogA1 GLN 121 H 0.03 0.49 -0.18 -0.55 8.47 8.27 1uogA1 GLN 121 HA 0.05 0.03 0.55 -0.75 4.36 4.24 1uogA1 GLN 121 HB2 -0.01 0.09 0.14 -0.04 2.15 2.32 1uogA1 GLN 121 HB3 -0.04 0.15 0.11 -0.04 2.02 2.20 1uogA1 GLN 121 HG2 -0.03 -0.04 -0.03 -0.04 2.40 2.26 1uogA1 GLN 121 HG3 -0.02 -0.05 -0.18 -0.04 2.39 2.10 1uogA1 GLN 121 HE21 -0.01 0.01 -0.00 -0.04 6.97 6.92 1uogA1 GLN 121 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.60 1uogA1 TYR 122 H 0.01 0.51 -0.12 -0.55 8.29 8.14 1uogA1 TYR 122 HA -0.16 -0.04 0.45 -0.75 4.56 4.06 1uogA1 TYR 122 HB2 -0.49 0.02 0.10 -0.04 3.06 2.64 1uogA1 TYR 122 HB3 -0.58 0.09 0.17 -0.04 2.98 2.62 1uogA1 TYR 122 HD2 -0.42 -0.02 -0.14 -0.04 7.15 6.53 1uogA1 TYR 122 HE2 0.01 -0.03 -0.12 -0.04 6.85 6.67 1uogA1 PHE 123 H 0.30 0.71 -0.11 -0.55 8.34 8.70 1uogA1 PHE 123 HA 0.07 0.00 0.29 -0.75 4.62 4.24 1uogA1 PHE 123 HB2 0.34 0.02 0.05 -0.04 3.15 3.53 1uogA1 PHE 123 HB3 0.21 0.10 0.12 -0.04 3.06 3.45 1uogA1 PHE 123 HD2 0.25 -0.00 -0.22 -0.04 7.28 7.27 1uogA1 PHE 123 HE2 -0.05 0.05 -0.23 -0.04 7.38 7.10 1uogA1 PHE 123 HZ -0.25 0.04 -0.20 -0.04 7.32 6.86 1uogA1 ASP 124 H 0.20 0.55 -0.20 -0.55 8.40 8.40 1uogA1 ASP 124 HA 0.24 0.02 0.31 -0.75 4.63 4.45 1uogA1 ASP 124 HB2 0.09 0.06 0.17 -0.04 2.71 2.99 1uogA1 ASP 124 HB3 0.08 -0.06 -0.01 -0.04 2.70 2.67 1uogA1 ARG 125 H -0.08 0.53 -0.22 -0.55 8.46 8.13 1uogA1 ARG 125 HA -0.10 0.03 0.43 -0.75 4.34 3.95 1uogA1 ARG 125 HB2 -0.16 0.06 0.11 -0.04 1.90 1.87 1uogA1 ARG 125 HB3 -0.12 -0.01 -0.04 -0.04 1.80 1.59 1uogA1 ARG 125 HG2 -0.05 -0.07 0.02 -0.04 1.67 1.53 1uogA1 ARG 125 HG3 -0.05 0.17 0.07 -0.04 1.67 1.82 1uogA1 ARG 125 HD2 -0.06 0.14 0.08 -0.04 3.22 3.35 1uogA1 ARG 125 HD3 -0.04 -0.06 0.03 -0.04 3.22 3.11 1uogA1 GLN 126 H -0.38 0.47 -0.22 -0.55 8.47 7.80 1uogA1 GLN 126 HA -0.45 -0.00 0.45 -0.75 4.36 3.60 1uogA1 GLN 126 HB2 -0.67 0.17 0.11 -0.04 2.15 1.72 1uogA1 GLN 126 HB3 -1.31 -0.03 -0.07 -0.04 2.02 0.56 1uogA1 GLN 126 HG2 -0.44 -0.06 -0.05 -0.04 2.40 1.82 1uogA1 GLN 126 HG3 -0.63 -0.01 -0.03 -0.04 2.39 1.69 1uogA1 GLN 126 HE21 0.02 0.01 -0.18 -0.04 6.97 6.79 1uogA1 GLN 126 HE22 -0.17 -0.02 -0.13 -0.04 7.69 7.32 1uogA1 TYR 127 H -0.38 0.55 -0.20 -0.55 8.29 7.70 1uogA1 TYR 127 HA -0.52 0.03 0.44 -0.75 4.56 3.75 1uogA1 TYR 127 HB2 -0.39 0.06 0.04 -0.04 3.06 2.72 1uogA1 TYR 127 HB3 -0.12 0.05 0.14 -0.04 2.98 3.02 1uogA1 TYR 127 HD2 0.19 -0.03 0.03 -0.04 7.15 7.30 1uogA1 TYR 127 HE2 0.11 0.01 0.02 -0.04 6.85 6.95 1uogA1 THR 128 H -0.14 0.64 -0.09 -0.55 8.28 8.14 1uogA1 THR 128 HA -0.20 0.00 0.39 -0.75 4.39 3.84 1uogA1 THR 128 HB -0.11 0.11 0.17 -0.04 4.32 4.45 1uogA1 THR 128 HG23 -0.08 -0.03 -0.06 -0.04 1.22 1.01 1uogA1 ALA 129 H -0.19 0.55 -0.18 -0.55 8.40 8.03 1uogA1 ALA 129 HA -0.09 0.00 0.42 -0.75 4.34 3.92 1uogA1 ALA 129 HB3 -0.15 0.04 0.10 -0.04 1.41 1.35 1uogA1 SER 130 H -0.23 0.63 -0.17 -0.55 8.46 8.14 1uogA1 SER 130 HA -0.02 -0.02 0.26 -0.75 4.49 3.96 1uogA1 SER 130 HB2 0.03 0.10 0.15 -0.04 3.95 4.20 1uogA1 SER 130 HB3 0.15 -0.08 -0.02 -0.04 3.93 3.94 1uogA1 ARG 131 H -0.08 0.70 -0.05 -0.55 8.46 8.48 1uogA1 ARG 131 HA 0.00 0.01 0.49 -0.75 4.34 4.09 1uogA1 ARG 131 HB2 -0.17 0.11 0.13 -0.04 1.90 1.93 1uogA1 ARG 131 HB3 -0.10 -0.08 -0.04 -0.04 1.80 1.54 1uogA1 ARG 131 HG2 -0.15 0.09 0.07 -0.04 1.67 1.63 1uogA1 ARG 131 HG3 -0.17 -0.02 0.10 -0.04 1.67 1.54 1uogA1 ARG 131 HD2 -1.19 -0.01 0.00 -0.04 3.22 1.98 1uogA1 ARG 131 HD3 -0.85 0.02 -0.19 -0.04 3.22 2.15 1uogA1 ALA 132 H -0.06 0.53 -0.24 -0.55 8.40 8.09 1uogA1 ALA 132 HA -0.02 0.01 0.34 -0.75 4.34 3.92 1uogA1 ALA 132 HB3 -0.04 0.02 0.12 -0.04 1.41 1.46 1uogA1 VAL 133 H 0.01 0.66 -0.04 -0.55 8.24 8.32 1uogA1 VAL 133 HA 0.05 0.04 0.40 -0.75 4.13 3.87 1uogA1 VAL 133 HB 0.10 -0.01 0.03 -0.04 2.12 2.20 1uogA1 VAL 133 HG13 0.11 0.03 -0.07 -0.04 0.97 1.00 1uogA1 VAL 133 HG23 0.33 -0.01 -0.07 -0.04 0.95 1.16 1uogA1 ALA 134 H 0.07 0.61 -0.20 -0.55 8.40 8.33 1uogA1 ALA 134 HA 0.15 0.01 0.31 -0.75 4.34 4.05 1uogA1 ALA 134 HB3 0.11 0.02 0.07 -0.04 1.41 1.58 1uogA1 ARG 135 H 0.06 0.53 -0.27 -0.55 8.46 8.22 1uogA1 ARG 135 HA 0.08 -0.02 0.40 -0.75 4.34 4.04 1uogA1 ARG 135 HB2 0.02 0.26 0.20 -0.04 1.90 2.35 1uogA1 ARG 135 HB3 0.02 0.05 0.07 -0.04 1.80 1.90 1uogA1 ARG 135 HG2 0.03 -0.04 0.03 -0.04 1.67 1.64 1uogA1 ARG 135 HG3 0.04 -0.04 0.02 -0.04 1.67 1.65 1uogA1 ARG 135 HD2 -0.00 0.03 -0.01 -0.04 3.22 3.20 1uogA1 ARG 135 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.12 1uogA1 GLU 136 H 0.05 0.47 -0.25 -0.55 8.60 8.33 1uogA1 GLU 136 HA 0.03 0.00 0.50 -0.75 4.29 4.08 1uogA1 GLU 136 HB2 -0.01 0.14 0.12 -0.04 2.09 2.30 1uogA1 GLU 136 HB3 -0.12 -0.05 -0.03 -0.04 1.99 1.75 1uogA1 GLU 136 HG2 -0.04 0.14 0.02 -0.04 2.34 2.41 1uogA1 GLU 136 HG3 -0.15 -0.07 -0.07 -0.04 2.34 2.01 1uogA1 VAL 137 H 0.18 0.53 -0.11 -0.55 8.24 8.29 1uogA1 VAL 137 HA 0.11 0.02 0.46 -0.75 4.13 3.97 1uogA1 VAL 137 HB 0.13 0.08 0.14 -0.04 2.12 2.43 1uogA1 VAL 137 HG13 0.03 -0.00 -0.15 -0.04 0.97 0.81 1uogA1 VAL 137 HG23 0.18 0.03 -0.05 -0.04 0.95 1.07 1uogA1 LEU 138 H 0.09 0.52 -0.20 -0.55 8.37 8.24 1uogA1 LEU 138 HA 0.02 0.01 0.27 -0.75 4.35 3.90 1uogA1 LEU 138 HB2 0.06 0.11 0.23 -0.04 1.64 2.00 1uogA1 LEU 138 HB3 0.02 0.12 0.10 -0.04 1.64 1.84 1uogA1 LEU 138 HG 0.11 0.13 0.02 -0.04 1.64 1.85 1uogA1 LEU 138 HD13 0.15 -0.04 -0.04 -0.04 0.93 0.96 1uogA1 LEU 138 HD23 -0.08 -0.01 -0.11 -0.04 0.89 0.65 1uogA1 ARG 139 H 0.05 0.49 -0.09 -0.55 8.46 8.36 1uogA1 ARG 139 HA 0.02 -0.02 0.28 -0.75 4.34 3.86 1uogA1 ARG 139 HB2 0.02 0.09 0.15 -0.04 1.90 2.12 1uogA1 ARG 139 HB3 0.03 0.05 0.14 -0.04 1.80 1.98 1uogA1 ARG 139 HG2 0.01 -0.00 -0.04 -0.04 1.67 1.60 1uogA1 ARG 139 HG3 0.01 -0.06 0.04 -0.04 1.67 1.62 1uogA1 ARG 139 HD2 -0.00 -0.05 0.01 -0.04 3.22 3.13 1uogA1 ARG 139 HD3 -0.00 -0.01 -0.00 -0.04 3.22 3.17 1uogA1 ALA 140 H 0.09 0.65 -0.11 -0.55 8.40 8.48 1uogA1 ALA 140 HA 0.05 -0.02 0.44 -0.75 4.34 4.05 1uogA1 ALA 140 HB3 0.13 0.01 0.08 -0.04 1.41 1.59 1uogA1 THR 141 H 0.01 0.39 -0.37 -0.55 8.28 7.77 1uogA1 THR 141 HA -0.02 0.14 0.86 -0.75 4.39 4.62 1uogA1 THR 141 HB -0.02 -0.01 0.13 -0.04 4.32 4.38 1uogA1 THR 141 HG23 -0.06 0.00 -0.06 -0.04 1.22 1.06 1uogA1 GLY 142 H 0.01 0.33 -0.25 -0.55 8.43 7.96 1uogA1 GLY 142 HA2 0.00 -0.02 0.27 -0.51 4.01 3.75 1uogA1 GLY 142 HA3 -0.00 -0.01 0.26 -0.51 4.01 3.76 1uogA1 THR 143 H -0.00 0.56 -0.02 -0.55 8.28 8.27 1uogA1 THR 143 HA -0.01 0.17 0.74 -0.75 4.39 4.52 1uogA1 THR 143 HB -0.03 -0.11 0.06 -0.04 4.32 4.20 1uogA1 THR 143 HG23 -0.06 -0.03 -0.36 -0.04 1.22 0.73 1uogA1 GLU 144 H -0.01 0.26 0.11 -0.55 8.60 8.40 1uogA1 GLU 144 HA -0.01 0.12 0.86 -0.75 4.29 4.51 1uogA1 GLU 144 HB2 0.00 0.02 -0.02 -0.04 2.09 2.05 1uogA1 GLU 144 HB3 -0.00 0.02 0.16 -0.04 1.99 2.12 1uogA1 GLU 144 HG2 0.01 -0.04 -0.01 -0.04 2.34 2.25 1uogA1 GLU 144 HG3 0.01 0.11 -0.25 -0.04 2.34 2.17 1uogA1 PRO 145 HA -0.04 0.12 0.49 -0.51 4.44 4.50 1uogA1 PRO 145 HB2 0.01 0.05 -0.24 -0.04 2.28 2.06 1uogA1 PRO 145 HB3 -0.21 0.07 0.03 -0.04 2.02 1.87 1uogA1 PRO 145 HG2 -0.27 0.01 -0.06 -0.04 2.03 1.67 1uogA1 PRO 145 HG3 -0.47 0.10 -0.08 -0.04 2.03 1.54 1uogA1 PRO 145 HD2 -0.01 -0.13 -0.08 -0.04 3.68 3.42 1uogA1 PRO 145 HD3 -0.06 0.36 -0.03 -0.04 3.65 3.88 1uogA1 ASP 146 H 0.03 0.19 0.21 -0.55 8.40 8.29 1uogA1 ASP 146 HA 0.02 -0.02 0.53 -0.75 4.63 4.40 1uogA1 ASP 146 HB2 -0.01 0.01 0.15 -0.04 2.71 2.82 1uogA1 ASP 146 HB3 -0.01 0.19 0.20 -0.04 2.70 3.05 1uogA1 GLY 147 H 0.04 0.10 0.17 -0.55 8.43 8.18 1uogA1 GLY 147 HA2 0.05 -0.04 0.34 -0.51 4.01 3.86 1uogA1 GLY 147 HA3 0.09 0.15 0.70 -0.51 4.01 4.44 1uogA1 GLY 148 H 0.06 0.68 -0.25 -0.55 8.43 8.37 1uogA1 GLY 148 HA2 0.04 0.03 0.35 -0.51 4.01 3.93 1uogA1 GLY 148 HA3 0.06 0.07 0.66 -0.51 4.01 4.30 1uogA1 VAL 149 H 0.05 0.17 0.15 -0.55 8.24 8.06 1uogA1 VAL 149 HA 0.13 0.14 0.49 -0.75 4.13 4.13 1uogA1 VAL 149 HB 0.05 -0.05 0.15 -0.04 2.12 2.23 1uogA1 VAL 149 HG13 0.09 0.02 -0.10 -0.04 0.97 0.93 1uogA1 VAL 149 HG23 0.03 0.03 0.12 -0.04 0.95 1.09 1uogA1 GLU 150 H 0.07 0.10 -0.11 -0.55 8.60 8.11 1uogA1 GLU 150 HA 0.06 0.13 0.23 -0.75 4.29 3.96 1uogA1 GLU 150 HB2 0.05 0.00 0.07 -0.04 2.09 2.17 1uogA1 GLU 150 HB3 0.04 0.04 -0.01 -0.04 1.99 2.02 1uogA1 GLU 150 HG2 0.04 -0.07 0.01 -0.04 2.34 2.28 1uogA1 GLU 150 HG3 0.02 0.03 0.00 -0.04 2.34 2.36 1uogA1 ALA 151 H 0.10 0.13 -0.22 -0.55 8.40 7.86 1uogA1 ALA 151 HA 0.08 0.08 0.43 -0.75 4.34 4.18 1uogA1 ALA 151 HB3 0.10 0.04 0.02 -0.04 1.41 1.53 1uogA1 PHE 152 H 0.24 0.25 -0.49 -0.55 8.34 7.79 1uogA1 PHE 152 HA 0.06 -0.02 0.35 -0.75 4.62 4.26 1uogA1 PHE 152 HB2 0.08 0.05 0.00 -0.04 3.15 3.25 1uogA1 PHE 152 HB3 0.03 0.12 0.12 -0.04 3.06 3.29 1uogA1 PHE 152 HD2 -0.08 0.00 -0.06 -0.04 7.28 7.10 1uogA1 PHE 152 HE2 -0.76 -0.01 -0.08 -0.04 7.38 6.49 1uogA1 PHE 152 HZ -0.28 -0.01 -0.12 -0.04 7.32 6.87 1uogA1 LEU 153 H 0.09 0.35 -0.24 -0.55 8.37 8.03 1uogA1 LEU 153 HA -0.19 0.04 0.35 -0.75 4.35 3.80 1uogA1 LEU 153 HB2 0.03 0.04 0.03 -0.04 1.64 1.70 1uogA1 LEU 153 HB3 -0.02 -0.08 0.06 -0.04 1.64 1.56 1uogA1 LEU 153 HG 0.20 0.17 0.02 -0.04 1.64 1.98 1uogA1 LEU 153 HD13 0.07 -0.00 -0.05 -0.04 0.93 0.91 1uogA1 LEU 153 HD23 0.03 -0.01 -0.14 -0.04 0.89 0.73 1uogA1 ASP 154 H 0.03 0.42 -0.25 -0.55 8.40 8.06 1uogA1 ASP 154 HA 0.09 0.01 0.78 -0.75 4.63 4.76 1uogA1 ASP 154 HB2 0.04 -0.03 0.09 -0.04 2.71 2.77 1uogA1 ASP 154 HB3 0.06 0.02 0.21 -0.04 2.70 2.95 1uogA1 CYS 155 H 0.25 0.12 -0.04 -0.55 8.50 8.28 1uogA1 CYS 155 HA 0.02 0.11 0.63 -0.75 4.58 4.59 1uogA1 CYS 155 HB2 -0.13 -0.01 0.06 -0.04 2.97 2.85 1uogA1 CYS 155 HB3 -0.14 0.29 -0.36 -0.04 2.97 2.72 1uogA1 GLU 156 H -0.10 0.65 0.11 -0.55 8.60 8.72 1uogA1 GLU 156 HA -0.09 0.14 0.99 -0.75 4.29 4.58 1uogA1 GLU 156 HB2 -0.14 0.18 0.03 -0.04 2.09 2.12 1uogA1 GLU 156 HB3 -0.27 -0.01 0.14 -0.04 1.99 1.80 1uogA1 GLU 156 HG2 0.04 -0.07 -0.34 -0.04 2.34 1.92 1uogA1 GLU 156 HG3 0.17 -0.07 -0.00 -0.04 2.34 2.40 1uogA1 PRO 157 HA -0.28 0.17 0.57 -0.51 4.44 4.40 1uogA1 PRO 157 HB2 -0.69 0.01 -0.10 -0.04 2.28 1.46 1uogA1 PRO 157 HB3 -0.31 -0.03 0.08 -0.04 2.02 1.72 1uogA1 PRO 157 HG2 -0.14 -0.08 0.06 -0.04 2.03 1.84 1uogA1 PRO 157 HG3 -1.27 0.02 0.01 -0.04 2.03 0.75 1uogA1 PRO 157 HD2 -0.16 0.19 0.10 -0.04 3.68 3.77 1uogA1 PRO 157 HD3 -0.19 0.06 -0.18 -0.04 3.65 3.30 1uogA1 LEU 158 H -0.42 0.52 0.41 -0.55 8.37 8.34 1uogA1 LEU 158 HA -0.09 0.28 1.15 -0.75 4.35 4.94 1uogA1 LEU 158 HB2 -0.15 0.06 -0.06 -0.04 1.64 1.45 1uogA1 LEU 158 HB3 0.02 -0.10 0.14 -0.04 1.64 1.66 1uogA1 LEU 158 HG 0.10 -0.04 -0.33 -0.04 1.64 1.33 1uogA1 LEU 158 HD13 -0.04 0.03 0.11 -0.04 0.93 0.99 1uogA1 LEU 158 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 1uogA1 LEU 159 H 0.10 0.78 0.45 -0.55 8.37 9.15 1uogA1 LEU 159 HA 0.04 0.23 1.14 -0.75 4.35 5.00 1uogA1 LEU 159 HB2 0.42 -0.05 0.01 -0.04 1.64 1.97 1uogA1 LEU 159 HB3 0.51 -0.04 0.17 -0.04 1.64 2.23 1uogA1 LEU 159 HG 0.62 0.02 -0.27 -0.04 1.64 1.97 1uogA1 LEU 159 HD13 0.40 0.05 -0.10 -0.04 0.93 1.24 1uogA1 LEU 159 HD23 0.76 -0.03 -0.12 -0.04 0.89 1.46 1uogA1 ARG 160 H 0.13 0.73 0.43 -0.55 8.46 9.20 1uogA1 ARG 160 HA 0.18 0.26 1.02 -0.75 4.34 5.04 1uogA1 ARG 160 HB2 0.11 -0.03 0.12 -0.04 1.90 2.06 1uogA1 ARG 160 HB3 0.13 -0.01 -0.09 -0.04 1.80 1.79 1uogA1 ARG 160 HG2 0.08 0.12 -0.04 -0.04 1.67 1.78 1uogA1 ARG 160 HG3 0.17 -0.05 -0.21 -0.04 1.67 1.53 1uogA1 ARG 160 HD2 0.14 -0.07 -0.07 -0.04 3.22 3.17 1uogA1 ARG 160 HD3 0.06 -0.03 -0.07 -0.04 3.22 3.14 1uogA1 PHE 161 H 0.40 0.69 0.33 -0.55 8.34 9.21 1uogA1 PHE 161 HA 0.29 0.35 1.13 -0.75 4.62 5.63 1uogA1 PHE 161 HB2 0.64 -0.09 -0.02 -0.04 3.15 3.64 1uogA1 PHE 161 HB3 0.43 -0.02 0.21 -0.04 3.06 3.63 1uogA1 PHE 161 HD2 0.46 -0.04 -0.24 -0.04 7.28 7.42 1uogA1 PHE 161 HE2 0.19 -0.04 -0.12 -0.04 7.38 7.37 1uogA1 PHE 161 HZ 0.15 -0.07 -0.07 -0.04 7.32 7.29 1uogA1 ARG 162 H -0.05 0.45 0.38 -0.55 8.46 8.68 1uogA1 ARG 162 HA 0.13 0.35 1.34 -0.75 4.34 5.40 1uogA1 ARG 162 HB2 0.04 -0.06 0.08 -0.04 1.90 1.92 1uogA1 ARG 162 HB3 -0.31 0.04 0.06 -0.04 1.80 1.54 1uogA1 ARG 162 HG2 -0.06 0.08 -0.05 -0.04 1.67 1.60 1uogA1 ARG 162 HG3 0.06 -0.10 -0.25 -0.04 1.67 1.35 1uogA1 ARG 162 HD2 0.10 -0.03 -0.10 -0.04 3.22 3.15 1uogA1 ARG 162 HD3 -0.03 0.03 -0.09 -0.04 3.22 3.09 1uogA1 TYR 163 H -0.33 0.59 0.39 -0.55 8.29 8.39 1uogA1 TYR 163 HA 0.10 0.07 0.83 -0.75 4.56 4.81 1uogA1 TYR 163 HB2 0.59 -0.02 -0.24 -0.04 3.06 3.35 1uogA1 TYR 163 HB3 -0.54 0.01 0.02 -0.04 2.98 2.43 1uogA1 TYR 163 HD2 0.09 0.00 -0.02 -0.04 7.15 7.18 1uogA1 TYR 163 HE2 0.15 -0.02 -0.06 -0.04 6.85 6.88 1uogA1 PHE 164 H -0.07 0.14 0.11 -0.55 8.34 7.97 1uogA1 PHE 164 HA -0.27 0.26 0.71 -0.75 4.62 4.57 1uogA1 PHE 164 HB2 -0.13 0.02 0.10 -0.04 3.15 3.10 1uogA1 PHE 164 HB3 -0.12 0.04 0.11 -0.04 3.06 3.04 1uogA1 PHE 164 HD2 -0.04 0.05 -0.01 -0.04 7.28 7.24 1uogA1 PHE 164 HE2 -0.01 0.02 -0.10 -0.04 7.38 7.24 1uogA1 PHE 164 HZ 0.01 -0.00 -0.15 -0.04 7.32 7.13 1uogA1 ALA 181 HA -0.22 -0.05 0.18 -0.75 4.34 3.50 1uogA1 ALA 181 HB3 -0.05 -0.03 0.00 -0.04 1.41 1.30 1uogA1 PRO 182 HA -0.04 0.21 0.15 -0.51 4.44 4.25 1uogA1 PRO 182 HB2 0.06 -0.04 0.03 -0.04 2.28 2.28 1uogA1 PRO 182 HB3 0.15 -0.01 -0.01 -0.04 2.02 2.11 1uogA1 PRO 182 HG2 -0.20 -0.01 0.04 -0.04 2.03 1.82 1uogA1 PRO 182 HG3 -0.62 0.03 0.00 -0.04 2.03 1.41 1uogA1 PRO 182 HD2 -0.13 0.05 0.11 -0.04 3.68 3.67 1uogA1 PRO 182 HD3 -0.32 0.09 0.15 -0.04 3.65 3.52 1uogA1 HIS 183 H -0.41 0.58 0.46 -0.55 8.41 8.51 1uogA1 HIS 183 HA -0.05 0.12 0.75 -0.75 4.63 4.70 1uogA1 HIS 183 HB2 -0.15 -0.04 0.04 -0.04 3.26 3.08 1uogA1 HIS 183 HB3 -0.08 0.05 -0.09 -0.04 3.20 3.05 1uogA1 HIS 183 HD2 -0.07 0.00 -0.47 -0.04 6.97 6.38 1uogA1 HIS 183 HE1 0.14 -0.10 -0.08 -0.04 7.75 7.67 1uogA1 TYR 184 H -0.11 0.52 0.33 -0.55 8.29 8.48 1uogA1 TYR 184 HA -0.18 0.35 0.92 -0.75 4.56 4.89 1uogA1 TYR 184 HB2 0.07 0.00 0.06 -0.04 3.06 3.15 1uogA1 TYR 184 HB3 -0.02 0.05 -0.16 -0.04 2.98 2.81 1uogA1 TYR 184 HD2 0.08 0.01 -0.11 -0.04 7.15 7.08 1uogA1 TYR 184 HE2 0.13 -0.04 -0.23 -0.04 6.85 6.68 1uogA1 ASP 185 H 0.34 0.28 0.16 -0.55 8.40 8.63 1uogA1 ASP 185 HA 0.20 0.22 0.92 -0.75 4.63 5.22 1uogA1 ASP 185 HB2 0.35 0.06 0.01 -0.04 2.71 3.08 1uogA1 ASP 185 HB3 0.35 -0.11 0.03 -0.04 2.70 2.93 1uogA1 LEU 186 H 0.09 0.79 0.17 -0.55 8.37 8.87 1uogA1 LEU 186 HA 0.34 0.02 0.78 -0.75 4.35 4.74 1uogA1 LEU 186 HB2 0.10 0.18 0.04 -0.04 1.64 1.92 1uogA1 LEU 186 HB3 0.27 -0.04 0.14 -0.04 1.64 1.96 1uogA1 LEU 186 HG -0.07 -0.04 -0.45 -0.04 1.64 1.04 1uogA1 LEU 186 HD13 -0.22 0.03 -0.16 -0.04 0.93 0.54 1uogA1 LEU 186 HD23 0.25 0.00 -0.20 -0.04 0.89 0.90 1uogA1 SER 187 H 0.23 0.04 -0.38 -0.55 8.46 7.81 1uogA1 SER 187 HA 0.10 0.19 0.78 -0.75 4.49 4.81 1uogA1 SER 187 HB2 0.18 0.14 0.01 -0.04 3.95 4.23 1uogA1 SER 187 HB3 0.26 -0.00 -0.09 -0.04 3.93 4.05 1uogA1 MET 188 H 0.05 0.72 0.32 -0.55 8.47 9.02 1uogA1 MET 188 HA 0.14 -0.07 0.61 -0.75 4.52 4.45 1uogA1 MET 188 HB2 -0.02 -0.00 0.03 -0.04 2.15 2.11 1uogA1 MET 188 HB3 0.01 0.07 0.17 -0.04 2.03 2.24 1uogA1 MET 188 HG2 0.13 0.01 -0.08 -0.04 2.63 2.65 1uogA1 MET 188 HG3 0.13 0.01 -0.22 -0.04 2.56 2.44 1uogA1 MET 188 HE3 0.18 0.01 -0.06 -0.04 2.10 2.19 1uogA1 VAL 189 H 0.12 0.24 0.25 -0.55 8.24 8.29 1uogA1 VAL 189 HA 0.14 0.28 0.69 -0.75 4.13 4.48 1uogA1 VAL 189 HB 0.06 0.08 -0.03 -0.04 2.12 2.19 1uogA1 VAL 189 HG13 0.14 -0.00 -0.13 -0.04 0.97 0.94 1uogA1 VAL 189 HG23 0.11 -0.04 -0.07 -0.04 0.95 0.91 1uogA1 THR 190 H 0.11 0.82 0.33 -0.55 8.28 9.00 1uogA1 THR 190 HA 0.12 0.26 1.14 -0.75 4.39 5.16 1uogA1 THR 190 HB 0.22 0.03 0.15 -0.04 4.32 4.69 1uogA1 THR 190 HG23 -0.07 0.00 -0.22 -0.04 1.22 0.89 1uogA1 LEU 191 H 0.08 0.58 0.36 -0.55 8.37 8.83 1uogA1 LEU 191 HA -0.15 0.36 1.06 -0.75 4.35 4.86 1uogA1 LEU 191 HB2 -0.05 -0.02 0.14 -0.04 1.64 1.67 1uogA1 LEU 191 HB3 -0.12 -0.06 -0.07 -0.04 1.64 1.35 1uogA1 LEU 191 HG -0.12 0.08 -0.12 -0.04 1.64 1.44 1uogA1 LEU 191 HD13 -0.02 -0.00 -0.33 -0.04 0.93 0.54 1uogA1 LEU 191 HD23 -0.18 -0.01 -0.11 -0.04 0.89 0.55 1uogA1 ILE 192 H -0.20 0.70 0.31 -0.55 8.25 8.51 1uogA1 ILE 192 HA -0.05 0.36 1.20 -0.75 4.18 4.94 1uogA1 ILE 192 HB -0.27 -0.01 0.16 -0.04 1.89 1.72 1uogA1 ILE 192 HG12 -0.04 0.01 -0.11 -0.04 1.49 1.30 1uogA1 ILE 192 HG13 -0.11 -0.02 -0.54 -0.04 1.21 0.51 1uogA1 ILE 192 HG23 -0.04 0.01 -0.08 -0.04 0.93 0.79 1uogA1 ILE 192 HD13 -0.46 0.04 -0.18 -0.04 0.88 0.24 1uogA1 GLN 193 H 0.03 0.33 0.25 -0.55 8.47 8.54 1uogA1 GLN 193 HA 0.04 0.09 0.83 -0.75 4.36 4.57 1uogA1 GLN 193 HB2 0.15 0.01 0.10 -0.04 2.15 2.37 1uogA1 GLN 193 HB3 0.13 -0.04 -0.05 -0.04 2.02 2.03 1uogA1 GLN 193 HG2 0.02 0.06 -0.04 -0.04 2.40 2.39 1uogA1 GLN 193 HG3 -0.01 0.02 -0.11 -0.04 2.39 2.26 1uogA1 GLN 193 HE21 0.05 -0.24 -0.21 -0.04 6.97 6.53 1uogA1 GLN 193 HE22 0.01 0.09 -0.16 -0.04 7.69 7.59 1uogA1 GLN 194 H 0.13 0.23 0.24 -0.55 8.47 8.53 1uogA1 GLN 194 HA 0.06 0.16 0.87 -0.75 4.36 4.70 1uogA1 GLN 194 HB2 0.09 0.14 0.01 -0.04 2.15 2.35 1uogA1 GLN 194 HB3 0.22 0.01 0.12 -0.04 2.02 2.33 1uogA1 GLN 194 HG2 0.22 -0.06 -0.06 -0.04 2.40 2.47 1uogA1 GLN 194 HG3 -0.02 -0.16 -0.21 -0.04 2.39 1.97 1uogA1 GLN 194 HE21 0.04 0.08 0.64 -0.04 6.97 7.68 1uogA1 GLN 194 HE22 0.02 -0.04 0.06 -0.04 7.69 7.69 1uogA1 THR 195 H 0.02 0.22 0.02 -0.55 8.28 7.99 1uogA1 THR 195 HA -0.24 0.17 0.23 -0.75 4.39 3.80 1uogA1 THR 195 HB -0.06 0.03 0.09 -0.04 4.32 4.34 1uogA1 THR 195 HG23 -0.02 -0.02 0.07 -0.04 1.22 1.21 1uogA1 LEU 204 HA -0.00 -0.06 0.25 -0.75 4.35 3.79 1uogA1 LEU 204 HB2 0.05 -0.07 0.04 -0.04 1.64 1.61 1uogA1 LEU 204 HB3 0.05 0.03 0.04 -0.04 1.64 1.72 1uogA1 LEU 204 HG 0.16 0.04 -0.27 -0.04 1.64 1.53 1uogA1 LEU 204 HD13 0.19 0.03 -0.16 -0.04 0.93 0.95 1uogA1 LEU 204 HD23 0.04 -0.01 -0.10 -0.04 0.89 0.78 1uogA1 GLN 205 H -0.09 0.62 0.24 -0.55 8.47 8.69 1uogA1 GLN 205 HA 0.06 0.37 1.05 -0.75 4.36 5.08 1uogA1 GLN 205 HB2 -0.38 0.07 -0.04 -0.04 2.15 1.75 1uogA1 GLN 205 HB3 0.11 -0.08 -0.21 -0.04 2.02 1.80 1uogA1 GLN 205 HG2 0.04 0.04 -0.41 -0.04 2.40 2.03 1uogA1 GLN 205 HG3 -0.04 -0.03 -0.38 -0.04 2.39 1.89 1uogA1 GLN 205 HE21 0.09 -0.03 -0.12 -0.04 6.97 6.87 1uogA1 GLN 205 HE22 0.08 -0.04 -0.24 -0.04 7.69 7.44 1uogA1 ALA 206 H 0.10 0.52 0.30 -0.55 8.40 8.77 1uogA1 ALA 206 HA 0.12 0.14 0.90 -0.75 4.34 4.75 1uogA1 ALA 206 HB3 0.07 0.04 -0.06 -0.04 1.41 1.41 1uogA1 GLU 207 H -0.34 0.64 0.22 -0.55 8.60 8.57 1uogA1 GLU 207 HA -0.57 0.21 0.85 -0.75 4.29 4.02 1uogA1 GLU 207 HB2 -1.52 -0.05 -0.00 -0.04 2.09 0.47 1uogA1 GLU 207 HB3 -0.40 -0.01 0.20 -0.04 1.99 1.73 1uogA1 GLU 207 HG2 -0.34 -0.01 -0.15 -0.04 2.34 1.80 1uogA1 GLU 207 HG3 -0.35 -0.01 -0.12 -0.04 2.34 1.82 1uogA1 VAL 208 H -0.14 0.65 0.45 -0.55 8.24 8.65 1uogA1 VAL 208 HA -0.05 0.23 0.69 -0.75 4.13 4.24 1uogA1 VAL 208 HB -0.01 -0.03 0.08 -0.04 2.12 2.12 1uogA1 VAL 208 HG13 0.01 0.03 -0.10 -0.04 0.97 0.87 1uogA1 VAL 208 HG23 0.01 0.04 -0.22 -0.04 0.95 0.74 1uogA1 GLY 209 H -0.02 0.29 0.12 -0.55 8.43 8.28 1uogA1 GLY 209 HA2 -0.02 0.06 0.31 -0.51 4.01 3.85 1uogA1 GLY 209 HA3 -0.01 0.05 0.40 -0.51 4.01 3.93 1uogA1 GLY 210 H -0.08 0.07 -0.45 -0.55 8.43 7.43 1uogA1 GLY 210 HA2 -0.04 -0.02 0.21 -0.51 4.01 3.65 1uogA1 GLY 210 HA3 -0.01 0.09 0.37 -0.51 4.01 3.94 1uogA1 ALA 211 H -0.07 0.48 -0.10 -0.55 8.40 8.17 1uogA1 ALA 211 HA 0.07 0.08 0.77 -0.75 4.34 4.51 1uogA1 ALA 211 HB3 0.03 0.03 -0.07 -0.04 1.41 1.36 1uogA1 PHE 212 H 0.28 0.14 0.10 -0.55 8.34 8.31 1uogA1 PHE 212 HA 0.04 0.23 0.52 -0.75 4.62 4.67 1uogA1 PHE 212 HB2 0.06 -0.05 0.09 -0.04 3.15 3.21 1uogA1 PHE 212 HB3 0.08 0.04 -0.21 -0.04 3.06 2.92 1uogA1 PHE 212 HD2 0.08 0.00 -0.25 -0.04 7.28 7.07 1uogA1 PHE 212 HE2 0.07 0.00 -0.22 -0.04 7.38 7.20 1uogA1 PHE 212 HZ 0.01 -0.01 -0.10 -0.04 7.32 7.18 1uogA1 THR 213 H 0.07 0.67 0.36 -0.55 8.28 8.84 1uogA1 THR 213 HA 0.08 0.06 0.65 -0.75 4.39 4.42 1uogA1 THR 213 HB 0.03 0.09 0.11 -0.04 4.32 4.50 1uogA1 THR 213 HG23 0.06 -0.00 -0.17 -0.04 1.22 1.06 1uogA1 ASP 214 H 0.06 0.06 0.19 -0.55 8.40 8.15 1uogA1 ASP 214 HA 0.06 0.33 0.80 -0.75 4.63 5.06 1uogA1 ASP 214 HB2 0.05 -0.09 0.14 -0.04 2.71 2.77 1uogA1 ASP 214 HB3 0.05 0.00 0.00 -0.04 2.70 2.71 1uogA1 LEU 215 H 0.07 0.53 0.17 -0.55 8.37 8.59 1uogA1 LEU 215 HA 0.15 0.14 0.80 -0.75 4.35 4.68 1uogA1 LEU 215 HB2 0.06 0.06 0.08 -0.04 1.64 1.80 1uogA1 LEU 215 HB3 0.02 -0.06 -0.01 -0.04 1.64 1.56 1uogA1 LEU 215 HG 0.08 0.05 -0.35 -0.04 1.64 1.38 1uogA1 LEU 215 HD13 0.11 -0.02 -0.24 -0.04 0.93 0.74 1uogA1 LEU 215 HD23 0.06 0.03 -0.15 -0.04 0.89 0.79 1uogA1 PRO 216 HA 0.10 0.07 0.50 -0.51 4.44 4.60 1uogA1 PRO 216 HB2 0.05 0.13 -0.09 -0.04 2.28 2.32 1uogA1 PRO 216 HB3 0.06 -0.03 0.07 -0.04 2.02 2.07 1uogA1 PRO 216 HG2 0.02 0.02 -0.02 -0.04 2.03 2.01 1uogA1 PRO 216 HG3 0.04 -0.01 -0.03 -0.04 2.03 1.99 1uogA1 PRO 216 HD2 0.11 0.10 0.09 -0.04 3.68 3.94 1uogA1 PRO 216 HD3 0.08 0.23 -0.50 -0.04 3.65 3.42 1uogA1 TYR 217 H 0.20 0.05 0.10 -0.55 8.29 8.09 1uogA1 TYR 217 HA 0.08 0.05 0.35 -0.75 4.56 4.28 1uogA1 TYR 217 HB2 0.03 0.00 0.05 -0.04 3.06 3.10 1uogA1 TYR 217 HB3 0.01 -0.03 0.08 -0.04 2.98 2.99 1uogA1 TYR 217 HD2 0.01 0.00 -0.07 -0.04 7.15 7.05 1uogA1 TYR 217 HE2 0.01 -0.01 0.02 -0.04 6.85 6.83 1uogA1 ARG 218 H -0.33 0.25 0.17 -0.55 8.46 8.00 1uogA1 ARG 218 HA -0.46 0.20 0.71 -0.75 4.34 4.03 1uogA1 ARG 218 HB2 -0.50 -0.06 0.03 -0.04 1.90 1.32 1uogA1 ARG 218 HB3 -0.38 0.00 0.01 -0.04 1.80 1.39 1uogA1 ARG 218 HG2 -0.41 0.04 -0.02 -0.04 1.67 1.25 1uogA1 ARG 218 HG3 -0.87 0.14 -0.27 -0.04 1.67 0.63 1uogA1 ARG 218 HD2 -0.93 -0.07 -0.08 -0.04 3.22 2.10 1uogA1 ARG 218 HD3 -0.40 -0.07 -0.04 -0.04 3.22 2.67 1uogA1 PRO 219 HA -0.43 0.00 0.48 -0.51 4.44 3.98 1uogA1 PRO 219 HB2 -0.08 0.01 -0.05 -0.04 2.28 2.11 1uogA1 PRO 219 HB3 0.00 0.00 0.07 -0.04 2.02 2.06 1uogA1 PRO 219 HG2 -0.11 0.03 0.06 -0.04 2.03 1.97 1uogA1 PRO 219 HG3 -0.05 0.05 0.05 -0.04 2.03 2.04 1uogA1 PRO 219 HD2 -0.27 0.12 0.18 -0.04 3.68 3.67 1uogA1 PRO 219 HD3 -0.33 0.20 0.07 -0.04 3.65 3.54 1uogA1 ASP 220 H 0.02 0.13 0.24 -0.55 8.40 8.24 1uogA1 ASP 220 HA 0.02 0.21 0.38 -0.75 4.63 4.50 1uogA1 ASP 220 HB2 -0.03 0.10 -0.28 -0.04 2.71 2.46 1uogA1 ASP 220 HB3 -0.01 -0.07 0.28 -0.04 2.70 2.86 1uogA1 ALA 221 H -0.09 0.36 -0.30 -0.55 8.40 7.82 1uogA1 ALA 221 HA 0.01 0.26 0.94 -0.75 4.34 4.80 1uogA1 ALA 221 HB3 -0.01 -0.01 -0.14 -0.04 1.41 1.21 1uogA1 VAL 222 H 0.03 0.56 0.33 -0.55 8.24 8.60 1uogA1 VAL 222 HA 0.01 0.17 1.01 -0.75 4.13 4.57 1uogA1 VAL 222 HB -0.03 -0.09 -0.00 -0.04 2.12 1.96 1uogA1 VAL 222 HG13 -0.05 0.04 -0.04 -0.04 0.97 0.88 1uogA1 VAL 222 HG23 -0.09 0.03 -0.15 -0.04 0.95 0.70 1uogA1 LEU 223 H -0.12 0.46 0.29 -0.55 8.37 8.45 1uogA1 LEU 223 HA -0.51 0.18 0.84 -0.75 4.35 4.10 1uogA1 LEU 223 HB2 -0.33 -0.00 0.08 -0.04 1.64 1.35 1uogA1 LEU 223 HB3 -0.38 -0.00 0.21 -0.04 1.64 1.43 1uogA1 LEU 223 HG -0.95 0.00 -0.26 -0.04 1.64 0.39 1uogA1 LEU 223 HD13 -0.90 0.04 -0.12 -0.04 0.93 -0.09 1uogA1 LEU 223 HD23 -0.40 0.01 -0.11 -0.04 0.89 0.35 1uogA1 VAL 224 H -0.57 0.88 0.42 -0.55 8.24 8.42 1uogA1 VAL 224 HA -0.36 0.27 1.01 -0.75 4.13 4.30 1uogA1 VAL 224 HB -1.39 0.01 0.06 -0.04 2.12 0.76 1uogA1 VAL 224 HG13 -0.24 -0.02 -0.29 -0.04 0.97 0.39 1uogA1 VAL 224 HG23 -0.19 -0.01 -0.21 -0.04 0.95 0.49 1uogA1 PHE 225 H -0.21 0.57 0.31 -0.55 8.34 8.46 1uogA1 PHE 225 HA -0.16 0.25 0.99 -0.75 4.62 4.95 1uogA1 PHE 225 HB2 -0.09 -0.18 0.14 -0.04 3.15 2.99 1uogA1 PHE 225 HB3 -0.04 0.20 0.07 -0.04 3.06 3.25 1uogA1 PHE 225 HD2 -0.27 0.03 -0.01 -0.04 7.28 6.98 1uogA1 PHE 225 HE2 -0.26 -0.02 -0.14 -0.04 7.38 6.92 1uogA1 PHE 225 HZ -0.20 0.00 -0.18 -0.04 7.32 6.89 1uogA1 CYS 226 H 0.13 0.75 0.29 -0.55 8.50 9.11 1uogA1 CYS 226 HA 0.14 -0.01 0.97 -0.75 4.58 4.93 1uogA1 CYS 226 HB2 0.13 0.34 0.28 -0.04 2.97 3.67 1uogA1 CYS 226 HB3 0.13 -0.03 0.10 -0.04 2.97 3.13 1uogA1 GLY 227 H 0.18 0.49 0.04 -0.55 8.43 8.60 1uogA1 GLY 227 HA2 0.26 0.22 0.94 -0.51 4.01 4.93 1uogA1 GLY 227 HA3 0.25 -0.13 0.15 -0.51 4.01 3.77 1uogA1 ALA 228 H 0.37 0.76 0.35 -0.55 8.40 9.33 1uogA1 ALA 228 HA 0.32 0.06 0.37 -0.75 4.34 4.34 1uogA1 ALA 228 HB3 0.67 0.00 0.11 -0.04 1.41 2.15 1uogA1 ILE 229 H 0.27 0.48 -0.37 -0.55 8.25 8.08 1uogA1 ILE 229 HA 0.14 0.00 0.28 -0.75 4.18 3.85 1uogA1 ILE 229 HB 0.13 0.02 -0.52 -0.04 1.89 1.48 1uogA1 ILE 229 HG12 0.37 -0.01 -0.27 -0.04 1.49 1.55 1uogA1 ILE 229 HG13 0.15 0.05 -0.11 -0.04 1.21 1.27 1uogA1 ILE 229 HG23 -0.00 -0.02 -0.12 -0.04 0.93 0.75 1uogA1 ILE 229 HD13 0.58 -0.01 -0.11 -0.04 0.88 1.30 1uogA1 ALA 230 H 0.17 0.36 -0.08 -0.55 8.40 8.30 1uogA1 ALA 230 HA 0.10 -0.04 0.55 -0.75 4.34 4.19 1uogA1 ALA 230 HB3 0.12 0.10 0.10 -0.04 1.41 1.69 1uogA1 THR 231 H 0.15 0.36 -0.21 -0.55 8.28 8.04 1uogA1 THR 231 HA 0.08 -0.05 0.40 -0.75 4.39 4.06 1uogA1 THR 231 HB 0.34 0.04 0.11 -0.04 4.32 4.77 1uogA1 THR 231 HG23 0.08 0.00 -0.04 -0.04 1.22 1.22 1uogA1 LEU 232 H 0.11 0.71 -0.11 -0.55 8.37 8.53 1uogA1 LEU 232 HA -0.12 0.02 0.35 -0.75 4.35 3.84 1uogA1 LEU 232 HB2 -0.88 0.05 0.04 -0.04 1.64 0.81 1uogA1 LEU 232 HB3 -0.19 0.02 0.12 -0.04 1.64 1.55 1uogA1 LEU 232 HG -0.48 -0.03 -0.23 -0.04 1.64 0.85 1uogA1 LEU 232 HD13 -1.28 -0.01 -0.05 -0.04 0.93 -0.44 1uogA1 LEU 232 HD23 -1.40 -0.01 -0.14 -0.04 0.89 -0.70 1uogA1 VAL 233 H 0.02 0.72 -0.05 -0.55 8.24 8.38 1uogA1 VAL 233 HA 0.09 -0.05 0.24 -0.75 4.13 3.66 1uogA1 VAL 233 HB -0.12 0.01 0.08 -0.04 2.12 2.05 1uogA1 VAL 233 HG13 -0.12 0.03 -0.05 -0.04 0.97 0.79 1uogA1 VAL 233 HG23 -0.34 -0.03 -0.02 -0.04 0.95 0.52 1uogA1 THR 234 H 0.01 0.52 -0.28 -0.55 8.28 7.98 1uogA1 THR 234 HA -0.02 0.08 0.46 -0.75 4.39 4.16 1uogA1 THR 234 HB -0.01 0.00 0.08 -0.04 4.32 4.35 1uogA1 THR 234 HG23 -0.00 -0.00 -0.09 -0.04 1.22 1.08 1uogA1 GLY 235 H 0.00 0.47 -0.42 -0.55 8.43 7.94 1uogA1 GLY 235 HA2 0.01 0.01 0.29 -0.51 4.01 3.80 1uogA1 GLY 235 HA3 0.00 -0.00 0.45 -0.51 4.01 3.95 1uogA1 GLY 236 H 0.04 0.58 -0.03 -0.55 8.43 8.48 1uogA1 GLY 236 HA2 0.04 0.02 0.30 -0.51 4.01 3.86 1uogA1 GLY 236 HA3 0.02 0.15 0.59 -0.51 4.01 4.25 1uogA1 GLN 237 H 0.01 0.14 -0.32 -0.55 8.47 7.75 1uogA1 GLN 237 HA -0.01 0.12 0.42 -0.75 4.36 4.13 1uogA1 GLN 237 HB2 -0.02 -0.02 -0.00 -0.04 2.15 2.06 1uogA1 GLN 237 HB3 -0.03 -0.06 0.11 -0.04 2.02 1.99 1uogA1 GLN 237 HG2 -0.01 -0.06 -0.05 -0.04 2.40 2.24 1uogA1 GLN 237 HG3 -0.01 0.23 -0.09 -0.04 2.39 2.48 1uogA1 GLN 237 HE21 -0.01 0.36 0.13 -0.04 6.97 7.40 1uogA1 GLN 237 HE22 -0.01 0.33 0.12 -0.04 7.69 8.09 1uogA1 VAL 238 H 0.01 0.09 -0.46 -0.55 8.24 7.33 1uogA1 VAL 238 HA -0.02 0.23 0.64 -0.75 4.13 4.23 1uogA1 VAL 238 HB 0.04 -0.11 -0.41 -0.04 2.12 1.61 1uogA1 VAL 238 HG13 0.05 0.04 -0.17 -0.04 0.97 0.85 1uogA1 VAL 238 HG23 -0.02 -0.03 -0.29 -0.04 0.95 0.57 1uogA1 LYS 239 H 0.01 0.62 0.16 -0.55 8.42 8.65 1uogA1 LYS 239 HA -0.01 0.01 0.60 -0.75 4.32 4.17 1uogA1 LYS 239 HB2 -0.01 0.26 -0.08 -0.04 1.87 2.01 1uogA1 LYS 239 HB3 0.02 -0.05 -0.35 -0.04 1.79 1.37 1uogA1 LYS 239 HG2 -0.01 -0.00 -0.53 -0.04 1.46 0.88 1uogA1 LYS 239 HG3 -0.04 -0.09 -0.12 -0.04 1.46 1.17 1uogA1 LYS 239 HD2 -0.02 0.06 -0.14 -0.04 1.69 1.55 1uogA1 LYS 239 HD3 -0.01 0.07 -0.33 -0.04 1.68 1.37 1uogA1 LYS 239 HE2 -0.05 -0.05 -0.07 -0.04 2.99 2.77 1uogA1 LYS 239 HE3 -0.04 -0.06 -0.02 -0.04 2.99 2.83 1uogA1 ALA 240 H -0.03 0.12 0.02 -0.55 8.40 7.96 1uogA1 ALA 240 HA 0.10 0.42 0.87 -0.75 4.34 4.97 1uogA1 ALA 240 HB3 0.08 -0.05 -0.06 -0.04 1.41 1.34 1uogA1 PRO 241 HA -0.03 -0.03 0.60 -0.51 4.44 4.46 1uogA1 PRO 241 HB2 -0.03 0.04 0.04 -0.04 2.28 2.29 1uogA1 PRO 241 HB3 0.00 0.23 0.15 -0.04 2.02 2.36 1uogA1 PRO 241 HG2 -0.02 -0.14 0.12 -0.04 2.03 1.94 1uogA1 PRO 241 HG3 0.11 0.07 -0.03 -0.04 2.03 2.14 1uogA1 PRO 241 HD2 0.12 0.27 0.40 -0.04 3.68 4.43 1uogA1 PRO 241 HD3 0.07 0.20 0.04 -0.04 3.65 3.92 1uogA1 ARG 242 H -0.06 0.04 0.21 -0.55 8.46 8.11 1uogA1 ARG 242 HA -0.12 0.34 0.83 -0.75 4.34 4.64 1uogA1 ARG 242 HB2 0.03 -0.08 0.11 -0.04 1.90 1.92 1uogA1 ARG 242 HB3 0.18 -0.02 -0.00 -0.04 1.80 1.92 1uogA1 ARG 242 HG2 0.13 -0.02 -0.22 -0.04 1.67 1.52 1uogA1 ARG 242 HG3 0.05 0.04 -0.06 -0.04 1.67 1.67 1uogA1 ARG 242 HD2 0.20 -0.01 -0.04 -0.04 3.22 3.32 1uogA1 ARG 242 HD3 0.11 -0.04 -0.04 -0.04 3.22 3.20 1uogA1 HIS 243 H -0.52 0.51 0.45 -0.55 8.41 8.31 1uogA1 HIS 243 HA 0.16 0.06 0.59 -0.75 4.63 4.68 1uogA1 HIS 243 HB2 -0.21 0.02 0.18 -0.04 3.26 3.22 1uogA1 HIS 243 HB3 -0.44 0.04 0.06 -0.04 3.20 2.82 1uogA1 HIS 243 HD2 -0.17 -0.07 -0.24 -0.04 6.97 6.45 1uogA1 HIS 243 HE1 -0.23 -0.10 0.02 -0.04 7.75 7.39 1uogA1 HIS 244 H 0.01 0.68 0.36 -0.55 8.41 8.91 1uogA1 HIS 244 HA 0.11 0.02 0.31 -0.75 4.63 4.31 1uogA1 HIS 244 HB2 0.06 -0.01 0.05 -0.04 3.26 3.32 1uogA1 HIS 244 HB3 -0.02 0.16 -0.11 -0.04 3.20 3.18 1uogA1 HIS 244 HD2 0.05 -0.13 -0.46 -0.04 6.97 6.39 1uogA1 HIS 244 HE1 -0.11 -0.08 -0.11 -0.04 7.75 7.41 1uogA1 VAL 245 H 0.21 0.13 0.11 -0.55 8.24 8.13 1uogA1 VAL 245 HA 0.02 0.10 0.38 -0.75 4.13 3.87 1uogA1 VAL 245 HB 0.02 -0.00 0.07 -0.04 2.12 2.17 1uogA1 VAL 245 HG13 0.12 0.00 -0.04 -0.04 0.97 1.01 1uogA1 VAL 245 HG23 0.11 0.01 0.01 -0.04 0.95 1.03 1uogA1 ALA 246 H -0.01 0.28 0.10 -0.55 8.40 8.22 1uogA1 ALA 246 HA -0.01 0.00 0.12 -0.75 4.34 3.69 1uogA1 ALA 246 HB3 0.04 0.03 0.10 -0.04 1.41 1.54 1uogA1 THR 259 HA 0.33 0.05 0.30 -0.75 4.39 4.31 1uogA1 THR 259 HB -0.20 0.08 0.12 -0.04 4.32 4.27 1uogA1 THR 259 HG23 0.56 -0.04 0.07 -0.04 1.22 1.77 1uogA1 SER 260 H -0.20 0.45 0.28 -0.55 8.46 8.45 1uogA1 SER 260 HA -0.04 0.15 0.73 -0.75 4.49 4.57 1uogA1 SER 260 HB2 0.05 0.03 0.01 -0.04 3.95 4.00 1uogA1 SER 260 HB3 0.13 0.06 -0.20 -0.04 3.93 3.88 1uogA1 SER 261 H -0.04 0.33 0.22 -0.55 8.46 8.42 1uogA1 SER 261 HA 0.05 0.28 1.09 -0.75 4.49 5.16 1uogA1 SER 261 HB2 0.20 -0.01 0.03 -0.04 3.95 4.12 1uogA1 SER 261 HB3 0.13 -0.01 0.24 -0.04 3.93 4.24 1uogA1 VAL 262 H 0.11 0.76 0.34 -0.55 8.24 8.90 1uogA1 VAL 262 HA -0.05 0.28 1.12 -0.75 4.13 4.72 1uogA1 VAL 262 HB -0.14 0.00 0.13 -0.04 2.12 2.07 1uogA1 VAL 262 HG13 -0.59 -0.00 -0.20 -0.04 0.97 0.14 1uogA1 VAL 262 HG23 0.01 -0.00 -0.21 -0.04 0.95 0.71 1uogA1 PHE 263 H -0.01 0.73 0.35 -0.55 8.34 8.85 1uogA1 PHE 263 HA -0.08 0.28 1.24 -0.75 4.62 5.31 1uogA1 PHE 263 HB2 -0.10 -0.05 -0.04 -0.04 3.15 2.92 1uogA1 PHE 263 HB3 -0.12 -0.07 0.22 -0.04 3.06 3.05 1uogA1 PHE 263 HD2 -0.13 -0.06 -0.22 -0.04 7.28 6.83 1uogA1 PHE 263 HE2 -0.70 -0.00 -0.16 -0.04 7.38 6.47 1uogA1 PHE 263 HZ -0.53 -0.02 -0.11 -0.04 7.32 6.62 1uogA1 PHE 264 H -0.23 0.82 0.40 -0.55 8.34 8.78 1uogA1 PHE 264 HA 0.03 0.14 0.95 -0.75 4.62 4.98 1uogA1 PHE 264 HB2 -0.18 0.02 0.26 -0.04 3.15 3.22 1uogA1 PHE 264 HB3 -0.07 -0.01 -0.09 -0.04 3.06 2.86 1uogA1 PHE 264 HD2 0.01 0.02 -0.04 -0.04 7.28 7.23 1uogA1 PHE 264 HE2 0.08 0.03 -0.11 -0.04 7.38 7.34 1uogA1 PHE 264 HZ 0.05 0.02 -0.13 -0.04 7.32 7.22 1uogA1 LEU 265 H 0.18 0.64 0.32 -0.55 8.37 8.96 1uogA1 LEU 265 HA 0.04 0.04 0.65 -0.75 4.35 4.33 1uogA1 LEU 265 HB2 0.26 0.01 0.06 -0.04 1.64 1.94 1uogA1 LEU 265 HB3 0.12 -0.16 0.31 -0.04 1.64 1.86 1uogA1 LEU 265 HG 0.01 0.04 -0.11 -0.04 1.64 1.54 1uogA1 LEU 265 HD13 0.32 0.02 -0.01 -0.04 0.93 1.22 1uogA1 LEU 265 HD23 0.05 -0.00 -0.10 -0.04 0.89 0.79 1uogA1 ARG 266 H -0.13 0.23 -0.05 -0.55 8.46 7.97 1uogA1 ARG 266 HA -0.11 0.08 0.73 -0.75 4.34 4.30 1uogA1 ARG 266 HB2 -0.34 0.19 0.02 -0.04 1.90 1.74 1uogA1 ARG 266 HB3 -0.17 0.07 -0.00 -0.04 1.80 1.65 1uogA1 ARG 266 HG2 -0.09 -0.07 -0.24 -0.04 1.67 1.23 1uogA1 ARG 266 HG3 -0.14 0.05 -0.15 -0.04 1.67 1.39 1uogA1 ARG 266 HD2 -0.25 -0.00 -0.11 -0.04 3.22 2.82 1uogA1 ARG 266 HD3 -0.31 -0.06 -0.06 -0.04 3.22 2.75 1uogA1 PRO 267 HA -0.34 0.11 0.35 -0.51 4.44 4.05 1uogA1 PRO 267 HB2 -0.22 0.07 0.10 -0.04 2.28 2.19 1uogA1 PRO 267 HB3 -0.46 0.02 0.08 -0.04 2.02 1.62 1uogA1 PRO 267 HG2 -1.47 0.04 0.02 -0.04 2.03 0.57 1uogA1 PRO 267 HG3 -0.39 0.04 0.03 -0.04 2.03 1.67 1uogA1 PRO 267 HD2 -0.33 0.18 0.22 -0.04 3.68 3.70 1uogA1 PRO 267 HD3 -0.20 0.07 0.19 -0.04 3.65 3.67 1uogA1 ASN 268 H -0.04 0.20 0.17 -0.55 8.53 8.31 1uogA1 ASN 268 HA 0.12 0.17 0.75 -0.75 4.76 5.05 1uogA1 ASN 268 HB2 0.14 -0.04 0.06 -0.04 2.88 2.99 1uogA1 ASN 268 HB3 0.12 -0.11 0.09 -0.04 2.79 2.84 1uogA1 ASN 268 HD21 0.05 0.69 0.19 -0.04 7.03 7.91 1uogA1 ASN 268 HD22 0.08 -0.08 0.06 -0.04 7.74 7.76 1uogA1 ALA 269 H 0.17 0.20 0.12 -0.55 8.40 8.34 1uogA1 ALA 269 HA 0.31 0.10 0.33 -0.75 4.34 4.33 1uogA1 ALA 269 HB3 0.09 0.02 0.09 -0.04 1.41 1.58 1uogA1 ASP 270 H 0.16 0.06 -0.32 -0.55 8.40 7.75 1uogA1 ASP 270 HA 0.13 0.16 0.73 -0.75 4.63 4.89 1uogA1 ASP 270 HB2 0.07 0.02 0.09 -0.04 2.71 2.85 1uogA1 ASP 270 HB3 0.09 -0.03 -0.01 -0.04 2.70 2.70 1uogA1 PHE 271 H 0.36 0.44 -0.31 -0.55 8.34 8.27 1uogA1 PHE 271 HA 0.19 0.05 0.44 -0.75 4.62 4.54 1uogA1 PHE 271 HB2 0.22 -0.02 0.14 -0.04 3.15 3.45 1uogA1 PHE 271 HB3 0.24 0.08 0.14 -0.04 3.06 3.48 1uogA1 PHE 271 HD2 0.36 -0.02 -0.01 -0.04 7.28 7.58 1uogA1 PHE 271 HE2 -0.01 -0.02 -0.06 -0.04 7.38 7.25 1uogA1 PHE 271 HZ -0.02 -0.01 -0.12 -0.04 7.32 7.14 1uogA1 THR 272 H -0.08 0.20 0.26 -0.55 8.28 8.11 1uogA1 THR 272 HA -0.36 0.31 1.06 -0.75 4.39 4.65 1uogA1 THR 272 HB -0.09 -0.05 0.10 -0.04 4.32 4.23 1uogA1 THR 272 HG23 -0.17 -0.03 -0.09 -0.04 1.22 0.88 1uogA1 PHE 273 H -0.74 0.67 0.37 -0.55 8.34 8.09 1uogA1 PHE 273 HA -0.24 0.08 0.70 -0.75 4.62 4.41 1uogA1 PHE 273 HB2 -0.23 0.05 -0.01 -0.04 3.15 2.92 1uogA1 PHE 273 HB3 -0.57 0.04 -0.24 -0.04 3.06 2.25 1uogA1 PHE 273 HD2 -0.42 0.06 -0.45 -0.04 7.28 6.43 1uogA1 PHE 273 HE2 -0.14 -0.00 -0.39 -0.04 7.38 6.81 1uogA1 PHE 273 HZ -0.20 0.01 -0.25 -0.04 7.32 6.83 1uogA1 SER 274 H 0.06 0.19 0.16 -0.55 8.46 8.32 1uogA1 SER 274 HA -0.07 0.19 0.79 -0.75 4.49 4.64 1uogA1 SER 274 HB2 -0.01 0.04 0.16 -0.04 3.95 4.10 1uogA1 SER 274 HB3 0.02 0.05 0.22 -0.04 3.93 4.17 1uogA1 VAL 275 H -0.06 0.57 0.22 -0.55 8.24 8.42 1uogA1 VAL 275 HA 0.08 0.04 0.43 -0.75 4.13 3.93 1uogA1 VAL 275 HB -0.03 0.11 0.08 -0.04 2.12 2.24 1uogA1 VAL 275 HG13 0.02 0.02 -0.15 -0.04 0.97 0.82 1uogA1 VAL 275 HG23 -0.11 -0.01 -0.39 -0.04 0.95 0.39 1uogA1 PRO 276 HA 0.01 0.09 0.47 -0.51 4.44 4.50 1uogA1 PRO 276 HB2 0.00 0.05 -0.03 -0.04 2.28 2.26 1uogA1 PRO 276 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 1uogA1 PRO 276 HG2 -0.01 0.01 0.09 -0.04 2.03 2.09 1uogA1 PRO 276 HG3 -0.01 0.03 0.09 -0.04 2.03 2.10 1uogA1 PRO 276 HD2 -0.02 0.14 0.26 -0.04 3.68 4.02 1uogA1 PRO 276 HD3 -0.01 0.17 0.17 -0.04 3.65 3.94 1uogA1 LEU 277 H 0.01 0.07 -0.31 -0.55 8.37 7.60 1uogA1 LEU 277 HA 0.01 0.08 0.45 -0.75 4.35 4.15 1uogA1 LEU 277 HB2 0.01 -0.06 0.10 -0.04 1.64 1.65 1uogA1 LEU 277 HB3 0.01 0.02 0.11 -0.04 1.64 1.74 1uogA1 LEU 277 HG 0.00 0.05 -0.11 -0.04 1.64 1.55 1uogA1 LEU 277 HD13 0.01 0.02 0.07 -0.04 0.93 0.98 1uogA1 LEU 277 HD23 0.00 -0.00 0.03 -0.04 0.89 0.88 1uogA1 ALA 278 H 0.02 0.48 -0.18 -0.55 8.40 8.17 1uogA1 ALA 278 HA -0.05 0.04 0.41 -0.75 4.34 3.99 1uogA1 ALA 278 HB3 -0.23 0.01 0.03 -0.04 1.41 1.18 1uogA1 ARG 279 H 0.03 0.48 -0.08 -0.55 8.46 8.34 1uogA1 ARG 279 HA 0.07 0.23 0.55 -0.75 4.34 4.43 1uogA1 ARG 279 HB2 0.03 0.09 0.17 -0.04 1.90 2.14 1uogA1 ARG 279 HB3 0.03 -0.04 0.01 -0.04 1.80 1.76 1uogA1 ARG 279 HG2 0.05 0.02 0.10 -0.04 1.67 1.80 1uogA1 ARG 279 HG3 0.03 0.11 0.04 -0.04 1.67 1.81 1uogA1 ARG 279 HD2 0.02 -0.05 0.00 -0.04 3.22 3.15 1uogA1 ARG 279 HD3 0.03 -0.00 0.01 -0.04 3.22 3.22 1uogA1 GLU 280 H 0.03 0.44 -0.18 -0.55 8.60 8.34 1uogA1 GLU 280 HA 0.01 0.00 0.46 -0.75 4.29 4.01 1uogA1 GLU 280 HB2 0.02 0.15 0.18 -0.04 2.09 2.40 1uogA1 GLU 280 HB3 0.01 0.01 -0.06 -0.04 1.99 1.92 1uogA1 GLU 280 HG2 0.01 -0.04 0.05 -0.04 2.34 2.31 1uogA1 GLU 280 HG3 0.01 0.04 0.06 -0.04 2.34 2.41 1uogA1 CYS 281 H 0.07 0.34 -0.32 -0.55 8.50 8.04 1uogA1 CYS 281 HA 0.01 0.09 0.46 -0.75 4.58 4.38 1uogA1 CYS 281 HB2 0.31 0.03 0.02 -0.04 2.97 3.29 1uogA1 CYS 281 HB3 0.14 -0.06 -0.02 -0.04 2.97 2.99 1uogA1 GLY 282 H -0.00 0.35 -0.31 -0.55 8.43 7.93 1uogA1 GLY 282 HA2 -0.07 0.01 0.20 -0.51 4.01 3.63 1uogA1 GLY 282 HA3 -0.18 0.14 0.72 -0.51 4.01 4.18 1uogA1 PHE 283 H 0.08 0.44 0.06 -0.55 8.34 8.36 1uogA1 PHE 283 HA 0.04 0.06 0.48 -0.75 4.62 4.44 1uogA1 PHE 283 HB2 -0.20 0.00 -0.13 -0.04 3.15 2.79 1uogA1 PHE 283 HB3 -0.23 -0.06 -0.14 -0.04 3.06 2.59 1uogA1 PHE 283 HD2 -0.05 0.09 -0.03 -0.04 7.28 7.25 1uogA1 PHE 283 HE2 0.08 -0.01 -0.14 -0.04 7.38 7.28 1uogA1 PHE 283 HZ -0.01 0.08 0.02 -0.04 7.32 7.38 1uogA1 ASP 284 H 0.19 0.15 0.11 -0.55 8.40 8.31 1uogA1 ASP 284 HA 0.09 0.15 0.49 -0.75 4.63 4.61 1uogA1 ASP 284 HB2 0.07 0.08 0.08 -0.04 2.71 2.90 1uogA1 ASP 284 HB3 0.13 -0.03 0.20 -0.04 2.70 2.96 1uogA1 VAL 285 H 0.13 0.41 -0.09 -0.55 8.24 8.14 1uogA1 VAL 285 HA 0.27 0.06 0.10 -0.75 4.13 3.81 1uogA1 VAL 285 HB 0.13 -0.03 -0.12 -0.04 2.12 2.06 1uogA1 VAL 285 HG13 -0.08 0.00 -0.20 -0.04 0.97 0.65 1uogA1 VAL 285 HG23 0.06 0.03 -0.03 -0.04 0.95 0.97 1uogA1 SER 286 H 0.18 0.21 0.08 -0.55 8.46 8.39 1uogA1 SER 286 HA 0.06 0.11 0.64 -0.75 4.49 4.55 1uogA1 SER 286 HB2 0.05 -0.05 0.11 -0.04 3.95 4.02 1uogA1 SER 286 HB3 0.07 0.05 0.04 -0.04 3.93 4.05 1uogA1 LEU 287 H 0.05 0.33 -0.19 -0.55 8.37 8.01 1uogA1 LEU 287 HA 0.04 0.14 0.73 -0.75 4.35 4.51 1uogA1 LEU 287 HB2 0.04 -0.02 -0.11 -0.04 1.64 1.52 1uogA1 LEU 287 HB3 0.00 0.08 -0.18 -0.04 1.64 1.50 1uogA1 LEU 287 HG 0.16 -0.15 -0.46 -0.04 1.64 1.14 1uogA1 LEU 287 HD13 0.14 -0.01 -0.20 -0.04 0.93 0.83 1uogA1 LEU 287 HD23 0.10 0.05 -0.19 -0.04 0.89 0.81 1uogA1 ASP 288 H 0.01 0.13 0.13 -0.55 8.40 8.12 1uogA1 ASP 288 HA 0.00 0.09 0.68 -0.75 4.63 4.66 1uogA1 ASP 288 HB2 0.00 0.02 0.08 -0.04 2.71 2.78 1uogA1 ASP 288 HB3 -0.00 -0.01 0.13 -0.04 2.70 2.77 1uogA1 GLY 289 H -0.01 0.08 0.14 -0.55 8.43 8.09 1uogA1 GLY 289 HA2 -0.02 -0.03 0.35 -0.51 4.01 3.80 1uogA1 GLY 289 HA3 -0.03 0.09 0.44 -0.51 4.01 4.00 1uogA1 GLU 290 H -0.05 0.07 0.23 -0.55 8.60 8.31 1uogA1 GLU 290 HA -0.04 0.19 0.26 -0.75 4.29 3.95 1uogA1 GLU 290 HB2 -0.04 0.00 0.10 -0.04 2.09 2.11 1uogA1 GLU 290 HB3 -0.03 0.00 0.10 -0.04 1.99 2.01 1uogA1 GLU 290 HG2 -0.02 -0.06 0.00 -0.04 2.34 2.22 1uogA1 GLU 290 HG3 -0.02 0.02 0.02 -0.04 2.34 2.33 1uogA1 THR 291 H -0.09 0.12 0.17 -0.55 8.28 7.92 1uogA1 THR 291 HA -0.20 0.21 1.00 -0.75 4.39 4.64 1uogA1 THR 291 HB -0.21 0.09 0.11 -0.04 4.32 4.27 1uogA1 THR 291 HG23 -0.08 -0.02 -0.14 -0.04 1.22 0.93 1uogA1 ALA 292 H -0.60 0.61 0.35 -0.55 8.40 8.21 1uogA1 ALA 292 HA -0.25 0.07 0.69 -0.75 4.34 4.08 1uogA1 ALA 292 HB3 -0.39 0.03 -0.18 -0.04 1.41 0.83 1uogA1 THR 293 H -0.15 0.07 0.16 -0.55 8.28 7.81 1uogA1 THR 293 HA -0.17 0.48 1.23 -0.75 4.39 5.18 1uogA1 THR 293 HB 0.11 0.22 0.21 -0.04 4.32 4.82 1uogA1 THR 293 HG23 -0.04 0.01 -0.09 -0.04 1.22 1.05 1uogA1 PHE 294 H 0.42 0.61 0.18 -0.55 8.34 9.00 1uogA1 PHE 294 HA 0.55 0.04 0.50 -0.75 4.62 4.96 1uogA1 PHE 294 HB2 0.54 0.02 0.09 -0.04 3.15 3.76 1uogA1 PHE 294 HB3 0.24 0.04 0.09 -0.04 3.06 3.39 1uogA1 PHE 294 HD2 0.27 -0.05 -0.15 -0.04 7.28 7.31 1uogA1 PHE 294 HE2 0.03 0.00 -0.07 -0.04 7.38 7.30 1uogA1 PHE 294 HZ 0.13 0.08 0.01 -0.04 7.32 7.50 1uogA1 GLN 295 H 0.24 0.57 0.04 -0.55 8.47 8.77 1uogA1 GLN 295 HA -0.09 0.25 0.47 -0.75 4.36 4.24 1uogA1 GLN 295 HB2 0.06 -0.03 0.10 -0.04 2.15 2.24 1uogA1 GLN 295 HB3 0.05 -0.06 0.05 -0.04 2.02 2.01 1uogA1 GLN 295 HG2 -0.01 -0.01 -0.29 -0.04 2.40 2.05 1uogA1 GLN 295 HG3 -0.04 0.11 -0.15 -0.04 2.39 2.27 1uogA1 GLN 295 HE21 -0.00 -0.02 -0.05 -0.04 6.97 6.86 1uogA1 GLN 295 HE22 -0.02 -0.01 -0.10 -0.04 7.69 7.53 1uogA1 ASP 296 H 0.06 0.02 -0.29 -0.55 8.40 7.63 1uogA1 ASP 296 HA 0.01 0.02 0.18 -0.75 4.63 4.09 1uogA1 ASP 296 HB2 0.03 0.17 0.09 -0.04 2.71 2.96 1uogA1 ASP 296 HB3 0.03 0.04 -0.04 -0.04 2.70 2.70 1uogA1 TRP 297 H 0.24 0.36 -0.38 -0.55 7.97 7.64 1uogA1 TRP 297 HA 0.02 0.01 0.37 -0.75 4.62 4.26 1uogA1 TRP 297 HB2 0.28 -0.05 -0.04 -0.04 3.23 3.38 1uogA1 TRP 297 HB3 -0.02 0.09 0.13 -0.04 3.23 3.39 1uogA1 TRP 297 HD1 0.07 -0.05 -0.05 -0.04 7.22 7.15 1uogA1 TRP 297 HE1 0.13 -0.03 -0.16 -0.04 10.20 10.10 1uogA1 TRP 297 HE3 -0.01 0.00 -0.06 -0.04 7.59 7.49 1uogA1 TRP 297 HZ2 0.38 -0.01 -0.10 -0.04 7.44 7.67 1uogA1 TRP 297 HZ3 0.20 -0.01 -0.11 -0.04 7.13 7.17 1uogA1 TRP 297 HH2 0.38 -0.02 -0.10 -0.04 7.19 7.41 1uogA1 ILE 298 H -0.29 0.58 0.09 -0.55 8.25 8.08 1uogA1 ILE 298 HA -0.65 0.08 0.49 -0.75 4.18 3.34 1uogA1 ILE 298 HB -0.90 0.09 0.02 -0.04 1.89 1.06 1uogA1 ILE 298 HG12 -0.93 -0.05 -0.04 -0.04 1.49 0.43 1uogA1 ILE 298 HG13 -1.00 -0.01 -0.01 -0.04 1.21 0.15 1uogA1 ILE 298 HG23 -0.44 -0.01 0.00 -0.04 0.93 0.44 1uogA1 ILE 298 HD13 -1.65 0.01 -0.10 -0.04 0.88 -0.91 1uogA1 GLY 299 H -0.19 0.42 -0.07 -0.55 8.43 8.04 1uogA1 GLY 299 HA2 -0.10 0.05 0.27 -0.51 4.01 3.71 1uogA1 GLY 299 HA3 -0.14 0.10 0.83 -0.51 4.01 4.29 1uogA1 GLY 300 H -0.09 0.12 0.12 -0.55 8.43 8.04 1uogA1 GLY 300 HA2 -0.09 0.10 0.48 -0.51 4.01 3.99 1uogA1 GLY 300 HA3 -0.06 -0.03 0.34 -0.51 4.01 3.76 1uogA1 ASN 301 H -0.12 0.26 -0.27 -0.55 8.53 7.85 1uogA1 ASN 301 HA -0.04 0.07 0.74 -0.75 4.76 4.77 1uogA1 ASN 301 HB2 -0.05 -0.09 -0.14 -0.04 2.88 2.56 1uogA1 ASN 301 HB3 -0.06 0.06 -0.07 -0.04 2.79 2.68 1uogA1 ASN 301 HD21 -0.00 -0.04 -0.03 -0.04 7.03 6.91 1uogA1 ASN 301 HD22 -0.02 0.16 -0.14 -0.04 7.74 7.69 1uogA1 TYR 302 H 0.09 0.08 0.04 -0.55 8.29 7.94 1uogA1 TYR 302 HA 0.07 0.04 0.24 -0.75 4.56 4.16 1uogA1 TYR 302 HB2 -0.02 -0.03 0.04 -0.04 3.06 3.01 1uogA1 TYR 302 HB3 -0.03 0.02 -0.17 -0.04 2.98 2.76 1uogA1 TYR 302 HD2 0.09 0.00 -0.02 -0.04 7.15 7.18 1uogA1 TYR 302 HE2 -0.07 0.03 -0.05 -0.04 6.85 6.72 1uogA1 VAL 303 H 0.04 0.22 0.15 -0.55 8.24 8.11 1uogA1 VAL 303 HA -0.06 0.10 0.71 -0.75 4.13 4.12 1uogA1 VAL 303 HB -0.17 -0.02 0.15 -0.04 2.12 2.03 1uogA1 VAL 303 HG13 -0.15 -0.02 -0.05 -0.04 0.97 0.72 1uogA1 VAL 303 HG23 -0.15 0.06 -0.06 -0.04 0.95 0.77 1uogA1 ASN 304 H -0.14 0.15 0.08 -0.55 8.53 8.07 1uogA1 ASN 304 HA -0.24 0.12 0.48 -0.75 4.76 4.37 1uogA1 ASN 304 HB2 -0.32 0.02 0.04 -0.04 2.88 2.59 1uogA1 ASN 304 HB3 -1.11 -0.02 -0.06 -0.04 2.79 1.57 1uogA1 ASN 304 HD21 -0.16 0.05 -0.11 -0.04 7.03 6.78 1uogA1 ASN 304 HD22 -0.18 0.02 -0.06 -0.04 7.74 7.49 1uogA1 ILE 305 H -0.16 0.12 0.10 -0.55 8.25 7.77 1uogA1 ILE 305 HA -0.08 0.18 0.89 -0.75 4.18 4.41 1uogA1 ILE 305 HB -0.23 0.12 0.02 -0.04 1.89 1.76 1uogA1 ILE 305 HG12 -0.17 -0.14 -0.00 -0.04 1.49 1.14 1uogA1 ILE 305 HG13 -0.19 0.02 -0.24 -0.04 1.21 0.76 1uogA1 ILE 305 HG23 -0.04 -0.03 -0.28 -0.04 0.93 0.54 1uogA1 ILE 305 HD13 -0.39 0.02 -0.10 -0.04 0.88 0.37 1uogA1 ARG 306 H -0.30 0.68 0.29 -0.55 8.46 8.58 1uogA1 ARG 306 HA -0.20 0.11 0.80 -0.75 4.34 4.30 1uogA1 ARG 306 HB2 -0.38 -0.03 -0.24 -0.04 1.90 1.20 1uogA1 ARG 306 HB3 -1.24 -0.04 -0.06 -0.04 1.80 0.42 1uogA1 ARG 306 HG2 -0.08 0.18 -0.13 -0.04 1.67 1.59 1uogA1 ARG 306 HG3 -0.13 -0.05 0.11 -0.04 1.67 1.56 1uogA1 ARG 306 HD2 -0.01 -0.04 -0.10 -0.04 3.22 3.03 1uogA1 ARG 306 HD3 0.05 -0.01 -0.03 -0.04 3.22 3.19 1uogA1 ARG 307 H -0.08 0.10 0.11 -0.55 8.46 8.03 1uogA1 ARG 307 HA 0.03 0.21 0.93 -0.75 4.34 4.75 1uogA1 ARG 307 HB2 -0.01 -0.09 0.02 -0.04 1.90 1.78 1uogA1 ARG 307 HB3 0.01 0.11 0.07 -0.04 1.80 1.95 1uogA1 THR 308 H 0.12 0.17 0.08 -0.55 8.28 8.10 1uogA1 THR 308 HA 0.16 0.05 0.61 -0.75 4.39 4.45 1uogA1 THR 308 HB 0.06 0.00 0.05 -0.04 4.32 4.39 1uogA1 THR 308 HG23 0.04 0.02 0.01 -0.04 1.22 1.25 1uogA1 SER 309 H 0.06 0.08 0.11 -0.55 8.46 8.17 1uogA1 LYS 310 H 0.01 0.08 0.06 -0.55 8.42 8.01 1uogA1 LYS 310 HA 0.00 0.21 0.18 -0.75 4.32 3.96 1uogA1 LYS 310 HB2 -0.01 0.04 0.04 -0.04 1.87 1.91 1uogA1 LYS 310 HB3 -0.00 0.00 0.09 -0.04 1.79 1.84 1uogA1 LYS 310 HG2 -0.00 -0.03 0.05 -0.04 1.46 1.44 1uogA1 LYS 310 HG3 -0.00 0.00 0.04 -0.04 1.46 1.46 1uogA1 LYS 310 HD2 -0.01 0.03 0.02 -0.04 1.69 1.69 1uogA1 LYS 310 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 1uogA1 LYS 310 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.94 1uogA1 LYS 310 HE3 -0.01 0.03 0.01 -0.04 2.99 2.98