============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. TYR 3 0.840 42.184 43.397 34.180 -99.200 -91.000 PHE 29 1.000 39.173 24.684 35.257 -99.200 -91.000 HIS 31 0.900 37.238 35.319 38.950 -99.200 -91.000 PHE 35 1.000 33.185 43.111 33.614 -99.200 -91.000 PHE 41 1.000 32.640 49.278 25.276 -99.200 -91.000 HIS 50 0.900 45.734 50.440 18.826 -99.200 -91.000 HIS 56 0.900 39.522 49.020 12.124 -99.200 -91.000 TRP 60 1.040 39.459 39.633 10.383 -99.200 -91.000 TRP6 60 1.020 40.722 38.432 11.979 -99.200 -91.000 PHE 61 1.000 36.971 37.932 15.986 -99.200 -91.000 TYR 70 0.840 38.827 44.845 8.319 -99.200 -91.000 HIS 72 0.900 48.853 42.890 8.081 -99.200 -91.000 TRP 79 1.040 43.898 37.917 15.906 -99.200 -91.000 TRP6 79 1.020 44.188 35.993 17.252 -99.200 -91.000 TRP 82 1.040 49.665 32.892 17.300 -99.200 -91.000 TRP6 82 1.020 49.568 34.923 18.505 -99.200 -91.000 TYR 93 0.840 38.393 33.444 18.091 -99.200 -91.000 TRP 97 1.040 31.980 34.013 16.030 -99.200 -91.000 TRP6 97 1.020 32.166 36.258 16.750 -99.200 -91.000 TRP 100 1.040 29.409 24.247 12.705 -99.200 -91.000 TRP6 100 1.020 30.404 24.559 14.820 -99.200 -91.000 HIS 107 0.900 29.716 26.443 4.127 -99.200 -91.000 TRP 132 1.040 36.015 23.177 21.289 -99.200 -91.000 TRP6 132 1.020 38.081 24.175 21.843 -99.200 -91.000 HIS 146 0.900 37.297 35.401 21.413 -99.200 -91.000 PHE 148 1.000 28.658 27.156 24.252 -99.200 -91.000 PHE 149 1.000 29.440 34.759 21.106 -99.200 -91.000 PHE 151 1.000 24.409 37.434 21.921 -99.200 -91.000 TYR 152 0.840 18.307 35.490 30.671 -99.200 -91.000 TYR 163 0.840 34.059 27.934 29.567 -99.200 -91.000 PHE 170 1.000 49.735 43.740 31.499 -99.200 -91.000 PHE 175 1.000 43.590 44.834 23.258 -99.200 -91.000 TYR 180 0.840 32.928 37.827 22.983 -99.200 -91.000 HIS 185 0.900 26.485 49.136 24.515 -99.200 -91.000 PHE 198 1.000 31.092 40.150 28.496 -99.200 -91.000 TRP 200 1.040 35.810 36.699 30.678 -99.200 -91.000 TRP6 200 1.020 37.129 35.541 32.272 -99.200 -91.000 HIS 206 0.900 46.611 31.714 30.994 -99.200 -91.000 TYR 208 0.840 51.478 33.686 29.269 -99.200 -91.000 HIS 211 0.900 52.400 39.402 30.550 -99.200 -91.000 HIS 216 0.900 53.647 42.620 41.915 -99.200 -91.000 PHE 239 1.000 25.797 39.767 9.267 -99.200 -91.000 TYR 241 0.840 26.579 48.174 13.704 -99.200 -91.000 PHE 243 1.000 38.119 53.273 14.283 -99.200 -91.000 PHE 246 1.000 30.864 50.419 16.637 -99.200 -91.000 TYR 251 0.840 39.861 54.618 27.901 -99.200 -91.000 HIS 254 0.900 45.754 55.499 36.651 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jtuB1 LYS 2 HA 0.04 0.02 0.22 -0.75 4.32 3.85 1jtuB1 LYS 2 HB2 0.02 0.01 -0.08 -0.04 1.87 1.78 1jtuB1 LYS 2 HB3 0.03 0.08 0.05 -0.04 1.79 1.91 1jtuB1 LYS 2 HG2 0.05 0.02 0.06 -0.04 1.46 1.55 1jtuB1 LYS 2 HG3 0.02 -0.08 0.07 -0.04 1.46 1.42 1jtuB1 LYS 2 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 1jtuB1 LYS 2 HD3 0.03 0.05 0.01 -0.04 1.68 1.73 1jtuB1 LYS 2 HE2 0.04 0.02 0.01 -0.04 2.99 3.02 1jtuB1 LYS 2 HE3 0.02 -0.02 0.03 -0.04 2.99 2.98 1jtuB1 GLN 3 H 0.05 0.24 0.11 -0.55 8.47 8.32 1jtuB1 GLN 3 HA -0.00 0.08 0.42 -0.75 4.36 4.10 1jtuB1 GLN 3 HB2 0.05 -0.03 0.12 -0.04 2.15 2.24 1jtuB1 GLN 3 HB3 -0.12 -0.02 0.07 -0.04 2.02 1.91 1jtuB1 GLN 3 HG2 -0.35 0.02 0.12 -0.04 2.40 2.16 1jtuB1 GLN 3 HG3 -0.09 -0.00 0.12 -0.04 2.39 2.37 1jtuB1 GLN 3 HE21 0.05 -0.00 0.09 -0.04 6.97 7.06 1jtuB1 GLN 3 HE22 -0.67 0.32 0.16 -0.04 7.69 7.46 1jtuB1 TYR 4 H 0.24 0.18 -0.10 -0.55 8.29 8.05 1jtuB1 TYR 4 HA -0.04 0.02 0.30 -0.75 4.56 4.09 1jtuB1 TYR 4 HB2 0.02 0.02 0.04 -0.04 3.06 3.09 1jtuB1 TYR 4 HB3 -0.00 0.04 0.01 -0.04 2.98 2.98 1jtuB1 TYR 4 HD2 -0.11 -0.01 -0.15 -0.04 7.15 6.84 1jtuB1 TYR 4 HE2 -0.15 0.03 -0.08 -0.04 6.85 6.61 1jtuB1 LEU 5 H 0.10 0.17 -0.32 -0.55 8.37 7.77 1jtuB1 LEU 5 HA -0.13 0.05 0.43 -0.75 4.35 3.95 1jtuB1 LEU 5 HB2 0.03 0.06 0.09 -0.04 1.64 1.78 1jtuB1 LEU 5 HB3 -0.00 0.05 -0.01 -0.04 1.64 1.64 1jtuB1 LEU 5 HG 0.04 0.03 -0.02 -0.04 1.64 1.65 1jtuB1 LEU 5 HD13 0.19 -0.03 -0.07 -0.04 0.93 0.97 1jtuB1 LEU 5 HD23 0.02 0.05 0.05 -0.04 0.89 0.97 1jtuB1 GLU 6 H -0.02 0.62 -0.18 -0.55 8.60 8.48 1jtuB1 GLU 6 HA -0.03 0.05 0.46 -0.75 4.29 4.01 1jtuB1 GLU 6 HB2 0.00 0.09 0.20 -0.04 2.09 2.34 1jtuB1 GLU 6 HB3 0.00 -0.06 0.03 -0.04 1.99 1.93 1jtuB1 GLU 6 HG2 -0.00 -0.04 0.02 -0.04 2.34 2.27 1jtuB1 GLU 6 HG3 0.01 0.46 0.04 -0.04 2.34 2.81 1jtuB1 LEU 7 H -0.10 0.61 -0.03 -0.55 8.37 8.31 1jtuB1 LEU 7 HA -0.26 0.01 0.34 -0.75 4.35 3.69 1jtuB1 LEU 7 HB2 -0.26 -0.01 0.02 -0.04 1.64 1.35 1jtuB1 LEU 7 HB3 -0.25 0.12 0.08 -0.04 1.64 1.55 1jtuB1 LEU 7 HG -0.32 0.01 -0.40 -0.04 1.64 0.89 1jtuB1 LEU 7 HD13 -0.66 -0.02 -0.08 -0.04 0.93 0.13 1jtuB1 LEU 7 HD23 -0.28 -0.02 -0.13 -0.04 0.89 0.42 1jtuB1 MET 8 H -0.29 0.48 -0.36 -0.55 8.47 7.75 1jtuB1 MET 8 HA -0.22 -0.06 0.34 -0.75 4.52 3.82 1jtuB1 MET 8 HB2 -0.52 0.13 0.09 -0.04 2.15 1.81 1jtuB1 MET 8 HB3 -0.20 0.18 0.10 -0.04 2.03 2.08 1jtuB1 MET 8 HG2 -0.10 0.00 -0.15 -0.04 2.63 2.34 1jtuB1 MET 8 HG3 -0.15 -0.12 -0.03 -0.04 2.56 2.22 1jtuB1 MET 8 HE3 -0.03 -0.02 -0.14 -0.04 2.10 1.87 1jtuB1 GLN 9 H -0.10 0.60 -0.17 -0.55 8.47 8.26 1jtuB1 GLN 9 HA -0.04 -0.00 0.44 -0.75 4.36 4.00 1jtuB1 GLN 9 HB2 -0.03 0.07 0.14 -0.04 2.15 2.29 1jtuB1 GLN 9 HB3 -0.04 0.13 0.20 -0.04 2.02 2.27 1jtuB1 GLN 9 HG2 -0.00 -0.00 -0.01 -0.04 2.40 2.35 1jtuB1 GLN 9 HG3 -0.01 -0.05 -0.16 -0.04 2.39 2.13 1jtuB1 GLN 9 HE21 0.04 0.01 0.00 -0.04 6.97 6.97 1jtuB1 GLN 9 HE22 0.01 -0.06 0.02 -0.04 7.69 7.62 1jtuB1 LYS 10 H -0.08 0.63 -0.14 -0.55 8.42 8.27 1jtuB1 LYS 10 HA -0.03 -0.00 0.37 -0.75 4.32 3.90 1jtuB1 LYS 10 HB2 -0.06 0.05 0.07 -0.04 1.87 1.90 1jtuB1 LYS 10 HB3 -0.14 0.14 0.12 -0.04 1.79 1.87 1jtuB1 LYS 10 HG2 -0.03 -0.04 -0.18 -0.04 1.46 1.17 1jtuB1 LYS 10 HG3 -0.00 -0.01 0.01 -0.04 1.46 1.41 1jtuB1 LYS 10 HD2 0.04 -0.02 -0.03 -0.04 1.69 1.63 1jtuB1 LYS 10 HD3 -0.12 -0.02 -0.06 -0.04 1.68 1.44 1jtuB1 LYS 10 HE2 0.05 0.00 -0.05 -0.04 2.99 2.95 1jtuB1 LYS 10 HE3 0.06 -0.01 -0.01 -0.04 2.99 2.99 1jtuB1 VAL 11 H -0.10 0.53 -0.26 -0.55 8.24 7.86 1jtuB1 VAL 11 HA -0.04 -0.01 0.31 -0.75 4.13 3.64 1jtuB1 VAL 11 HB -0.08 0.16 0.06 -0.04 2.12 2.23 1jtuB1 VAL 11 HG13 -0.02 -0.05 -0.18 -0.04 0.97 0.68 1jtuB1 VAL 11 HG23 -0.10 0.07 -0.07 -0.04 0.95 0.80 1jtuB1 LEU 12 H -0.04 0.37 -0.24 -0.55 8.37 7.91 1jtuB1 LEU 12 HA -0.01 -0.01 0.42 -0.75 4.35 4.00 1jtuB1 LEU 12 HB2 -0.01 0.16 0.17 -0.04 1.64 1.92 1jtuB1 LEU 12 HB3 0.02 -0.03 0.01 -0.04 1.64 1.59 1jtuB1 LEU 12 HG -0.07 0.11 0.04 -0.04 1.64 1.68 1jtuB1 LEU 12 HD13 -0.09 -0.02 -0.04 -0.04 0.93 0.75 1jtuB1 LEU 12 HD23 -0.08 -0.03 -0.02 -0.04 0.89 0.72 1jtuB1 ASP 13 H -0.01 0.51 -0.06 -0.55 8.40 8.29 1jtuB1 ASP 13 HA 0.01 0.04 0.45 -0.75 4.63 4.38 1jtuB1 ASP 13 HB2 -0.00 0.01 0.10 -0.04 2.71 2.77 1jtuB1 ASP 13 HB3 0.01 -0.05 0.01 -0.04 2.70 2.63 1jtuB1 GLU 14 H -0.00 0.66 0.01 -0.55 8.60 8.72 1jtuB1 GLU 14 HA 0.01 0.19 0.97 -0.75 4.29 4.70 1jtuB1 GLU 14 HB2 0.01 -0.00 -0.04 -0.04 2.09 2.02 1jtuB1 GLU 14 HB3 0.02 -0.06 0.09 -0.04 1.99 1.99 1jtuB1 GLU 14 HG2 0.01 0.01 -0.12 -0.04 2.34 2.20 1jtuB1 GLU 14 HG3 0.00 0.01 -0.01 -0.04 2.34 2.31 1jtuB1 GLY 15 H -0.00 0.30 -0.14 -0.55 8.43 8.04 1jtuB1 GLY 15 HA2 0.02 -0.05 0.15 -0.51 4.01 3.62 1jtuB1 GLY 15 HA3 0.00 0.09 0.27 -0.51 4.01 3.87 1jtuB1 THR 16 H 0.02 0.30 0.43 -0.55 8.28 8.48 1jtuB1 THR 16 HA 0.01 0.20 0.94 -0.75 4.39 4.79 1jtuB1 THR 16 HB 0.01 -0.08 0.09 -0.04 4.32 4.31 1jtuB1 THR 16 HG23 0.00 0.02 0.02 -0.04 1.22 1.22 1jtuB1 GLN 17 H 0.00 0.17 0.18 -0.55 8.47 8.28 1jtuB1 GLN 17 HA -0.00 0.27 0.82 -0.75 4.36 4.70 1jtuB1 GLN 17 HB2 0.01 0.03 0.14 -0.04 2.15 2.28 1jtuB1 GLN 17 HB3 0.00 -0.03 0.19 -0.04 2.02 2.14 1jtuB1 GLN 17 HG2 0.01 -0.04 -0.04 -0.04 2.40 2.29 1jtuB1 GLN 17 HG3 0.00 0.03 0.01 -0.04 2.39 2.39 1jtuB1 GLN 17 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.88 1jtuB1 GLN 17 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 1jtuB1 LYS 18 H -0.01 0.52 0.39 -0.55 8.42 8.76 1jtuB1 LYS 18 HA -0.01 0.23 0.93 -0.75 4.32 4.71 1jtuB1 LYS 18 HB2 -0.04 -0.05 -0.07 -0.04 1.87 1.67 1jtuB1 LYS 18 HB3 -0.03 -0.03 -0.12 -0.04 1.79 1.56 1jtuB1 LYS 18 HG2 -0.01 0.05 -0.08 -0.04 1.46 1.38 1jtuB1 LYS 18 HG3 -0.01 0.04 -0.53 -0.04 1.46 0.93 1jtuB1 LYS 18 HD2 -0.01 0.05 -0.13 -0.04 1.69 1.56 1jtuB1 LYS 18 HD3 -0.01 -0.04 -0.16 -0.04 1.68 1.42 1jtuB1 LYS 18 HE2 -0.04 -0.06 -0.14 -0.04 2.99 2.71 1jtuB1 LYS 18 HE3 -0.03 0.04 -0.07 -0.04 2.99 2.89 1jtuB1 ASN 19 H -0.01 0.27 0.09 -0.55 8.53 8.34 1jtuB1 ASN 19 HA 0.01 0.03 0.80 -0.75 4.76 4.85 1jtuB1 ASN 19 HB2 0.01 0.05 0.02 -0.04 2.88 2.91 1jtuB1 ASN 19 HB3 0.00 0.02 0.19 -0.04 2.79 2.96 1jtuB1 ASN 19 HD21 0.02 0.05 -0.03 -0.04 7.03 7.03 1jtuB1 ASN 19 HD22 0.02 0.00 -0.03 -0.04 7.74 7.68 1jtuB1 ASP 20 H 0.02 -0.01 0.05 -0.55 8.40 7.92 1jtuB1 ASP 20 HA 0.00 0.26 0.60 -0.75 4.63 4.75 1jtuB1 ASP 20 HB2 0.01 0.03 0.11 -0.04 2.71 2.81 1jtuB1 ASP 20 HB3 -0.06 0.08 -0.04 -0.04 2.70 2.64 1jtuB1 ARG 21 H 0.05 0.18 0.13 -0.55 8.46 8.26 1jtuB1 ARG 21 HA 0.05 0.17 0.33 -0.75 4.34 4.12 1jtuB1 ARG 21 HB2 0.07 0.09 0.08 -0.04 1.90 2.10 1jtuB1 ARG 21 HB3 0.06 0.03 0.12 -0.04 1.80 1.97 1jtuB1 ARG 21 HG2 0.10 -0.12 0.07 -0.04 1.67 1.68 1jtuB1 ARG 21 HG3 0.11 0.03 -0.18 -0.04 1.67 1.60 1jtuB1 ARG 21 HD2 0.11 0.07 -0.02 -0.04 3.22 3.33 1jtuB1 ARG 21 HD3 0.09 -0.00 0.01 -0.04 3.22 3.28 1jtuB1 THR 22 H 0.10 -0.05 -0.34 -0.55 8.28 7.44 1jtuB1 THR 22 HA 0.07 0.20 0.49 -0.75 4.39 4.39 1jtuB1 THR 22 HB 0.02 0.01 0.04 -0.04 4.32 4.34 1jtuB1 THR 22 HG23 0.13 0.03 -0.10 -0.04 1.22 1.24 1jtuB1 GLY 23 H 0.06 0.28 -0.30 -0.55 8.43 7.92 1jtuB1 GLY 23 HA2 0.03 0.08 0.25 -0.51 4.01 3.86 1jtuB1 GLY 23 HA3 0.03 0.19 0.47 -0.51 4.01 4.19 1jtuB1 THR 24 H 0.07 -0.10 -0.33 -0.55 8.28 7.37 1jtuB1 THR 24 HA 0.02 0.21 0.55 -0.75 4.39 4.42 1jtuB1 THR 24 HB 0.14 -0.08 0.03 -0.04 4.32 4.37 1jtuB1 THR 24 HG23 -0.01 0.01 0.01 -0.04 1.22 1.18 1jtuB1 GLY 25 H 0.10 -0.18 -0.04 -0.55 8.43 7.76 1jtuB1 GLY 25 HA2 0.03 0.14 0.58 -0.51 4.01 4.25 1jtuB1 GLY 25 HA3 0.03 0.25 0.73 -0.51 4.01 4.51 1jtuB1 THR 26 H -0.02 0.64 0.40 -0.55 8.28 8.75 1jtuB1 THR 26 HA -0.06 0.14 0.96 -0.75 4.39 4.67 1jtuB1 THR 26 HB -0.19 -0.03 -0.07 -0.04 4.32 3.99 1jtuB1 THR 26 HG23 -0.49 -0.05 -0.30 -0.04 1.22 0.33 1jtuB1 LEU 27 H -0.04 0.43 0.29 -0.55 8.37 8.51 1jtuB1 LEU 27 HA -0.00 0.30 0.74 -0.75 4.35 4.64 1jtuB1 LEU 27 HB2 -0.00 -0.03 0.03 -0.04 1.64 1.59 1jtuB1 LEU 27 HB3 -0.01 -0.07 0.10 -0.04 1.64 1.62 1jtuB1 LEU 27 HG 0.00 0.11 -0.09 -0.04 1.64 1.62 1jtuB1 LEU 27 HD13 0.01 0.01 -0.16 -0.04 0.93 0.75 1jtuB1 LEU 27 HD23 -0.00 -0.00 -0.06 -0.04 0.89 0.78 1jtuB1 SER 28 H 0.01 0.55 0.35 -0.55 8.46 8.82 1jtuB1 SER 28 HA 0.05 0.27 1.13 -0.75 4.49 5.19 1jtuB1 SER 28 HB2 0.14 0.09 -0.15 -0.04 3.95 3.99 1jtuB1 SER 28 HB3 0.04 -0.18 -0.36 -0.04 3.93 3.39 1jtuB1 ILE 29 H 0.08 0.63 0.39 -0.55 8.25 8.79 1jtuB1 ILE 29 HA 0.09 0.20 0.84 -0.75 4.18 4.55 1jtuB1 ILE 29 HB 0.06 0.07 0.01 -0.04 1.89 1.99 1jtuB1 ILE 29 HG12 0.01 0.03 0.04 -0.04 1.49 1.53 1jtuB1 ILE 29 HG13 0.05 -0.05 -0.28 -0.04 1.21 0.89 1jtuB1 ILE 29 HG23 0.02 0.02 -0.30 -0.04 0.93 0.62 1jtuB1 ILE 29 HD13 -0.06 0.01 -0.17 -0.04 0.88 0.61 1jtuB1 PHE 30 H 0.18 0.25 0.15 -0.55 8.34 8.38 1jtuB1 PHE 30 HA 0.04 0.35 1.05 -0.75 4.62 5.31 1jtuB1 PHE 30 HB2 0.02 -0.04 -0.08 -0.04 3.15 3.01 1jtuB1 PHE 30 HB3 0.02 0.01 0.13 -0.04 3.06 3.18 1jtuB1 PHE 30 HD2 0.02 0.01 -0.19 -0.04 7.28 7.07 1jtuB1 PHE 30 HE2 0.01 -0.04 -0.03 -0.04 7.38 7.28 1jtuB1 PHE 30 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.25 1jtuB1 GLY 31 H -0.42 0.46 0.23 -0.55 8.43 8.16 1jtuB1 GLY 31 HA2 -0.37 0.09 0.53 -0.51 4.01 3.74 1jtuB1 GLY 31 HA3 -0.28 0.07 0.61 -0.51 4.01 3.90 1jtuB1 HIS 32 H -0.09 0.33 0.32 -0.55 8.41 8.42 1jtuB1 HIS 32 HA -0.02 0.15 0.64 -0.75 4.63 4.64 1jtuB1 HIS 32 HB2 0.04 0.12 -0.33 -0.04 3.26 3.05 1jtuB1 HIS 32 HB3 0.21 -0.10 -0.08 -0.04 3.20 3.18 1jtuB1 HIS 32 HD2 0.31 -0.07 -0.29 -0.04 6.97 6.87 1jtuB1 HIS 32 HE1 -0.01 0.02 -0.03 -0.04 7.75 7.68 1jtuB1 GLN 33 H -0.68 0.24 0.16 -0.55 8.47 7.65 1jtuB1 GLN 33 HA -0.02 0.33 1.15 -0.75 4.36 5.07 1jtuB1 GLN 33 HB2 -0.15 -0.02 -0.12 -0.04 2.15 1.82 1jtuB1 GLN 33 HB3 -0.18 -0.02 0.07 -0.04 2.02 1.85 1jtuB1 GLN 33 HG2 -0.12 -0.05 -0.32 -0.04 2.40 1.87 1jtuB1 GLN 33 HG3 -0.12 0.12 -0.06 -0.04 2.39 2.29 1jtuB1 GLN 33 HE21 -0.10 -0.00 -0.10 -0.04 6.97 6.73 1jtuB1 GLN 33 HE22 -0.13 0.01 -0.14 -0.04 7.69 7.40 1jtuB1 MET 34 H 0.17 0.72 0.39 -0.55 8.47 9.20 1jtuB1 MET 34 HA -0.16 0.20 1.04 -0.75 4.52 4.84 1jtuB1 MET 34 HB2 0.18 -0.04 0.05 -0.04 2.15 2.30 1jtuB1 MET 34 HB3 -0.35 0.01 0.00 -0.04 2.03 1.65 1jtuB1 MET 34 HG2 0.14 0.08 -0.13 -0.04 2.63 2.68 1jtuB1 MET 34 HG3 0.33 -0.04 -0.26 -0.04 2.56 2.55 1jtuB1 MET 34 HE3 -0.34 -0.00 -0.11 -0.04 2.10 1.60 1jtuB1 ARG 35 H -0.34 0.21 0.21 -0.55 8.46 7.98 1jtuB1 ARG 35 HA -0.15 0.23 1.07 -0.75 4.34 4.74 1jtuB1 ARG 35 HB2 -0.13 0.01 -0.09 -0.04 1.90 1.64 1jtuB1 ARG 35 HB3 -0.15 0.00 0.11 -0.04 1.80 1.71 1jtuB1 ARG 35 HG2 -0.05 -0.03 -0.20 -0.04 1.67 1.35 1jtuB1 ARG 35 HG3 -0.05 0.00 -0.09 -0.04 1.67 1.49 1jtuB1 ARG 35 HD2 -0.08 0.01 -0.09 -0.04 3.22 3.01 1jtuB1 ARG 35 HD3 -0.06 0.01 -0.07 -0.04 3.22 3.06 1jtuB1 PHE 36 H 0.14 0.67 0.29 -0.55 8.34 8.90 1jtuB1 PHE 36 HA 0.05 0.19 1.05 -0.75 4.62 5.15 1jtuB1 PHE 36 HB2 0.21 -0.02 0.23 -0.04 3.15 3.53 1jtuB1 PHE 36 HB3 0.09 0.10 -0.02 -0.04 3.06 3.19 1jtuB1 PHE 36 HD2 0.04 0.13 -0.03 -0.04 7.28 7.38 1jtuB1 PHE 36 HE2 0.01 -0.05 -0.07 -0.04 7.38 7.23 1jtuB1 PHE 36 HZ -0.02 -0.06 -0.08 -0.04 7.32 7.11 1jtuB1 ASN 37 H 0.10 0.21 0.08 -0.55 8.53 8.37 1jtuB1 ASN 37 HA 0.11 0.09 0.60 -0.75 4.76 4.80 1jtuB1 ASN 37 HB2 0.05 0.02 0.09 -0.04 2.88 3.00 1jtuB1 ASN 37 HB3 0.07 0.02 0.21 -0.04 2.79 3.05 1jtuB1 ASN 37 HD21 0.04 0.05 -0.03 -0.04 7.03 7.06 1jtuB1 ASN 37 HD22 0.04 0.00 -0.01 -0.04 7.74 7.73 1jtuB1 LEU 38 H 0.13 0.59 0.33 -0.55 8.37 8.88 1jtuB1 LEU 38 HA 0.16 0.19 0.30 -0.75 4.35 4.24 1jtuB1 LEU 38 HB2 0.07 0.23 0.05 -0.04 1.64 1.95 1jtuB1 LEU 38 HB3 0.13 -0.04 0.01 -0.04 1.64 1.70 1jtuB1 LEU 38 HG 0.18 -0.04 -0.01 -0.04 1.64 1.74 1jtuB1 LEU 38 HD13 0.17 0.05 -0.05 -0.04 0.93 1.07 1jtuB1 LEU 38 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.79 1jtuB1 GLN 39 H 0.09 0.01 -0.51 -0.55 8.47 7.52 1jtuB1 GLN 39 HA 0.08 0.10 0.45 -0.75 4.36 4.24 1jtuB1 GLN 39 HB2 0.06 -0.06 0.01 -0.04 2.15 2.12 1jtuB1 GLN 39 HB3 0.06 0.02 0.01 -0.04 2.02 2.07 1jtuB1 GLN 39 HG2 0.06 0.02 -0.00 -0.04 2.40 2.43 1jtuB1 GLN 39 HG3 0.05 -0.03 0.00 -0.04 2.39 2.37 1jtuB1 GLN 39 HE21 0.03 -0.06 0.04 -0.04 6.97 6.94 1jtuB1 GLN 39 HE22 0.04 0.38 0.07 -0.04 7.69 8.14 1jtuB1 ASP 40 H 0.09 0.28 -0.21 -0.55 8.40 8.01 1jtuB1 ASP 40 HA 0.07 0.08 0.48 -0.75 4.63 4.50 1jtuB1 ASP 40 HB2 0.10 0.12 0.08 -0.04 2.71 2.96 1jtuB1 ASP 40 HB3 0.07 -0.03 0.18 -0.04 2.70 2.88 1jtuB1 GLY 41 H 0.13 0.23 -0.87 -0.55 8.43 7.37 1jtuB1 GLY 41 HA2 0.13 -0.07 0.34 -0.51 4.01 3.90 1jtuB1 GLY 41 HA3 0.11 0.36 0.72 -0.51 4.01 4.69 1jtuB1 PHE 42 H 0.21 0.11 0.00 -0.55 8.34 8.11 1jtuB1 PHE 42 HA -0.00 0.07 0.34 -0.75 4.62 4.27 1jtuB1 PHE 42 HB2 -0.10 -0.09 0.00 -0.04 3.15 2.92 1jtuB1 PHE 42 HB3 -0.11 -0.03 -0.05 -0.04 3.06 2.83 1jtuB1 PHE 42 HD2 -0.16 0.01 -0.09 -0.04 7.28 7.00 1jtuB1 PHE 42 HE2 -0.16 0.01 -0.24 -0.04 7.38 6.95 1jtuB1 PHE 42 HZ -0.21 0.05 -0.05 -0.04 7.32 7.07 1jtuB1 PRO 43 HA -0.09 0.20 0.48 -0.51 4.44 4.52 1jtuB1 PRO 43 HB2 -0.69 -0.07 0.14 -0.04 2.28 1.61 1jtuB1 PRO 43 HB3 -0.13 0.06 0.03 -0.04 2.02 1.94 1jtuB1 PRO 43 HG2 -0.63 -0.04 -0.09 -0.04 2.03 1.23 1jtuB1 PRO 43 HG3 -0.34 0.01 0.01 -0.04 2.03 1.67 1jtuB1 PRO 43 HD2 -0.89 0.01 0.10 -0.04 3.68 2.86 1jtuB1 PRO 43 HD3 -0.13 0.25 0.12 -0.04 3.65 3.86 1jtuB1 LEU 44 H -0.09 0.51 -0.42 -0.55 8.37 7.83 1jtuB1 LEU 44 HA -0.24 0.03 0.64 -0.75 4.35 4.02 1jtuB1 LEU 44 HB2 -0.01 -0.09 -0.07 -0.04 1.64 1.43 1jtuB1 LEU 44 HB3 -0.12 0.07 0.06 -0.04 1.64 1.61 1jtuB1 LEU 44 HG -0.28 0.21 -0.20 -0.04 1.64 1.33 1jtuB1 LEU 44 HD13 -0.20 -0.04 -0.03 -0.04 0.93 0.62 1jtuB1 LEU 44 HD23 -0.76 -0.02 -0.04 -0.04 0.89 0.04 1jtuB1 VAL 45 H -0.19 0.08 0.12 -0.55 8.24 7.70 1jtuB1 VAL 45 HA -0.06 0.00 0.28 -0.75 4.13 3.60 1jtuB1 VAL 45 HB -0.17 -0.05 -0.04 -0.04 2.12 1.83 1jtuB1 VAL 45 HG13 -0.56 0.01 0.02 -0.04 0.97 0.40 1jtuB1 VAL 45 HG23 -0.19 0.04 0.02 -0.04 0.95 0.78 1jtuB1 THR 46 H 0.02 0.02 0.22 -0.55 8.28 7.99 1jtuB1 THR 46 HA 0.09 0.25 0.95 -0.75 4.39 4.92 1jtuB1 THR 46 HB 0.05 0.06 0.10 -0.04 4.32 4.49 1jtuB1 THR 46 HG23 0.16 0.13 -0.04 -0.04 1.22 1.43 1jtuB1 THR 47 H -0.04 -0.01 0.07 -0.55 8.28 7.75 1jtuB1 THR 47 HA -0.41 0.16 0.42 -0.75 4.39 3.81 1jtuB1 THR 47 HB -0.13 0.14 0.15 -0.04 4.32 4.43 1jtuB1 THR 47 HG23 -0.12 0.00 -0.19 -0.04 1.22 0.86 1jtuB1 LYS 48 H -0.01 0.07 -1.12 -0.55 8.42 6.81 1jtuB1 LYS 48 HA 0.04 0.31 0.25 -0.75 4.32 4.16 1jtuB1 LYS 48 HB2 0.01 0.12 0.07 -0.04 1.87 2.03 1jtuB1 LYS 48 HB3 -0.06 -0.15 -0.44 -0.04 1.79 1.10 1jtuB1 LYS 48 HG2 -0.02 -0.02 -0.53 -0.04 1.46 0.84 1jtuB1 LYS 48 HG3 0.01 -0.08 -0.08 -0.04 1.46 1.26 1jtuB1 LYS 48 HD2 -0.25 0.01 -0.04 -0.04 1.69 1.36 1jtuB1 LYS 48 HD3 -0.27 -0.06 -0.11 -0.04 1.68 1.20 1jtuB1 LYS 48 HE2 -0.11 -0.08 -0.09 -0.04 2.99 2.67 1jtuB1 LYS 48 HE3 -0.12 -0.01 0.00 -0.04 2.99 2.83 1jtuB1 ARG 49 H 0.05 0.24 -0.23 -0.55 8.46 7.97 1jtuB1 ARG 49 HA 0.12 0.10 0.44 -0.75 4.34 4.24 1jtuB1 ARG 49 HB2 0.02 0.20 -0.03 -0.04 1.90 2.05 1jtuB1 ARG 49 HB3 0.07 -0.16 0.02 -0.04 1.80 1.69 1jtuB1 ARG 49 HG2 0.15 -0.05 -0.28 -0.04 1.67 1.45 1jtuB1 ARG 49 HG3 0.12 0.06 -0.01 -0.04 1.67 1.79 1jtuB1 ARG 49 HD2 0.07 -0.09 -0.08 -0.04 3.22 3.08 1jtuB1 ARG 49 HD3 0.09 -0.01 -0.06 -0.04 3.22 3.20 1jtuB1 CYS 50 H 0.28 0.22 0.16 -0.55 8.50 8.61 1jtuB1 CYS 50 HA 0.15 0.16 0.96 -0.75 4.58 5.09 1jtuB1 CYS 50 HB2 -0.05 -0.00 0.02 -0.04 2.97 2.90 1jtuB1 CYS 50 HB3 -0.12 -0.04 -0.11 -0.04 2.97 2.67 1jtuB1 HIS 51 H 0.24 0.19 0.11 -0.55 8.41 8.40 1jtuB1 HIS 51 HA 0.01 0.07 0.48 -0.75 4.63 4.44 1jtuB1 HIS 51 HB2 0.11 0.10 0.15 -0.04 3.26 3.58 1jtuB1 HIS 51 HB3 0.09 -0.04 0.21 -0.04 3.20 3.41 1jtuB1 HIS 51 HD2 0.03 0.06 0.07 -0.04 6.97 7.08 1jtuB1 HIS 51 HE1 -0.04 0.23 0.07 -0.04 7.75 7.96 1jtuB1 LEU 52 H -0.10 0.25 0.30 -0.55 8.37 8.27 1jtuB1 LEU 52 HA -0.26 0.14 0.65 -0.75 4.35 4.13 1jtuB1 LEU 52 HB2 -0.10 0.13 0.17 -0.04 1.64 1.81 1jtuB1 LEU 52 HB3 -0.06 0.03 -0.01 -0.04 1.64 1.56 1jtuB1 LEU 52 HG -0.20 0.05 -0.02 -0.04 1.64 1.43 1jtuB1 LEU 52 HD13 -0.20 0.02 -0.01 -0.04 0.93 0.71 1jtuB1 LEU 52 HD23 -0.14 -0.02 0.03 -0.04 0.89 0.72 1jtuB1 ARG 53 H -0.43 0.15 0.01 -0.55 8.46 7.64 1jtuB1 ARG 53 HA 0.11 0.15 0.54 -0.75 4.34 4.38 1jtuB1 ARG 53 HB2 -0.54 0.08 0.11 -0.04 1.90 1.50 1jtuB1 ARG 53 HB3 -0.15 0.03 0.12 -0.04 1.80 1.76 1jtuB1 ARG 53 HG2 -0.99 -0.11 0.05 -0.04 1.67 0.59 1jtuB1 ARG 53 HG3 -0.36 0.03 -0.28 -0.04 1.67 1.02 1jtuB1 ARG 53 HD2 -0.07 -0.03 0.03 -0.04 3.22 3.11 1jtuB1 ARG 53 HD3 -0.08 0.20 0.02 -0.04 3.22 3.32 1jtuB1 SER 54 H -0.39 0.11 -0.32 -0.55 8.46 7.32 1jtuB1 SER 54 HA -0.04 0.15 0.54 -0.75 4.49 4.39 1jtuB1 SER 54 HB2 0.15 -0.04 0.01 -0.04 3.95 4.02 1jtuB1 SER 54 HB3 0.18 0.06 0.07 -0.04 3.93 4.20 1jtuB1 ILE 55 H -0.23 0.18 -0.29 -0.55 8.25 7.36 1jtuB1 ILE 55 HA -0.11 0.06 0.46 -0.75 4.18 3.83 1jtuB1 ILE 55 HB -0.25 0.10 0.08 -0.04 1.89 1.78 1jtuB1 ILE 55 HG12 -0.87 -0.07 0.02 -0.04 1.49 0.53 1jtuB1 ILE 55 HG13 -0.79 0.20 0.11 -0.04 1.21 0.68 1jtuB1 ILE 55 HG23 -0.18 0.00 -0.13 -0.04 0.93 0.59 1jtuB1 ILE 55 HD13 -0.61 0.00 -0.07 -0.04 0.88 0.16 1jtuB1 ILE 56 H -0.08 0.35 -0.23 -0.55 8.25 7.74 1jtuB1 ILE 56 HA -0.18 0.11 0.48 -0.75 4.18 3.83 1jtuB1 ILE 56 HB 0.11 0.04 0.13 -0.04 1.89 2.13 1jtuB1 ILE 56 HG12 -0.34 -0.02 -0.04 -0.04 1.49 1.06 1jtuB1 ILE 56 HG13 -0.12 0.12 0.07 -0.04 1.21 1.23 1jtuB1 ILE 56 HG23 -0.10 0.01 -0.16 -0.04 0.93 0.64 1jtuB1 ILE 56 HD13 -0.10 -0.00 -0.04 -0.04 0.88 0.70 1jtuB1 HIS 57 H 0.07 0.52 -0.11 -0.55 8.41 8.34 1jtuB1 HIS 57 HA 0.17 0.05 0.36 -0.75 4.63 4.46 1jtuB1 HIS 57 HB2 -0.10 0.11 0.14 -0.04 3.26 3.38 1jtuB1 HIS 57 HB3 0.04 -0.05 -0.09 -0.04 3.20 3.05 1jtuB1 HIS 57 HD2 -0.06 -0.01 -0.05 -0.04 6.97 6.80 1jtuB1 HIS 57 HE1 -1.21 -0.02 0.04 -0.04 7.75 6.52 1jtuB1 GLU 58 H 0.07 0.38 -0.40 -0.55 8.60 8.10 1jtuB1 GLU 58 HA 0.22 0.01 0.34 -0.75 4.29 4.10 1jtuB1 GLU 58 HB2 0.14 0.02 0.09 -0.04 2.09 2.30 1jtuB1 GLU 58 HB3 -0.00 0.11 0.10 -0.04 1.99 2.17 1jtuB1 GLU 58 HG2 -0.85 0.00 -0.35 -0.04 2.34 1.10 1jtuB1 GLU 58 HG3 0.21 -0.05 -0.04 -0.04 2.34 2.41 1jtuB1 LEU 59 H -0.09 0.43 -0.23 -0.55 8.37 7.93 1jtuB1 LEU 59 HA -0.06 -0.03 0.35 -0.75 4.35 3.85 1jtuB1 LEU 59 HB2 -0.09 0.06 0.15 -0.04 1.64 1.72 1jtuB1 LEU 59 HB3 -0.10 0.13 0.14 -0.04 1.64 1.76 1jtuB1 LEU 59 HG 0.00 0.01 -0.21 -0.04 1.64 1.40 1jtuB1 LEU 59 HD13 0.20 -0.04 0.02 -0.04 0.93 1.07 1jtuB1 LEU 59 HD23 -0.14 0.03 0.01 -0.04 0.89 0.75 1jtuB1 LEU 60 H 0.01 0.55 -0.24 -0.55 8.37 8.15 1jtuB1 LEU 60 HA 0.08 0.05 0.38 -0.75 4.35 4.11 1jtuB1 LEU 60 HB2 0.11 0.04 -0.02 -0.04 1.64 1.73 1jtuB1 LEU 60 HB3 0.10 0.01 -0.04 -0.04 1.64 1.67 1jtuB1 LEU 60 HG -0.02 0.42 0.01 -0.04 1.64 2.01 1jtuB1 LEU 60 HD13 0.11 -0.02 -0.27 -0.04 0.93 0.71 1jtuB1 LEU 60 HD23 0.10 -0.01 -0.16 -0.04 0.89 0.78 1jtuB1 TRP 61 H 0.15 0.42 -0.46 -0.55 7.97 7.53 1jtuB1 TRP 61 HA -0.39 -0.02 0.43 -0.75 4.62 3.88 1jtuB1 TRP 61 HB2 0.08 0.00 0.05 -0.04 3.23 3.32 1jtuB1 TRP 61 HB3 -0.24 0.26 0.29 -0.04 3.23 3.51 1jtuB1 TRP 61 HD1 -0.11 -0.03 0.01 -0.04 7.22 7.04 1jtuB1 TRP 61 HE1 0.02 -0.04 -0.29 -0.04 10.20 9.85 1jtuB1 TRP 61 HE3 -0.39 0.03 0.01 -0.04 7.59 7.20 1jtuB1 TRP 61 HZ2 -0.07 -0.03 -0.68 -0.04 7.44 6.62 1jtuB1 TRP 61 HZ3 -0.34 -0.04 -0.06 -0.04 7.13 6.64 1jtuB1 TRP 61 HH2 -0.50 0.01 -0.09 -0.04 7.19 6.57 1jtuB1 PHE 62 H -0.23 0.57 -0.07 -0.55 8.34 8.06 1jtuB1 PHE 62 HA -0.69 -0.07 0.43 -0.75 4.62 3.54 1jtuB1 PHE 62 HB2 -0.22 0.25 0.20 -0.04 3.15 3.34 1jtuB1 PHE 62 HB3 -1.10 -0.06 -0.06 -0.04 3.06 1.80 1jtuB1 PHE 62 HD2 -0.61 0.00 -0.00 -0.04 7.28 6.62 1jtuB1 PHE 62 HE2 -0.29 -0.02 -0.05 -0.04 7.38 6.98 1jtuB1 PHE 62 HZ 0.07 -0.03 -0.05 -0.04 7.32 7.27 1jtuB1 LEU 63 H 0.23 0.53 -0.06 -0.55 8.37 8.52 1jtuB1 LEU 63 HA 0.44 -0.04 0.28 -0.75 4.35 4.28 1jtuB1 LEU 63 HB2 0.19 0.11 0.08 -0.04 1.64 1.99 1jtuB1 LEU 63 HB3 0.29 -0.02 0.02 -0.04 1.64 1.89 1jtuB1 LEU 63 HG 0.36 0.08 0.05 -0.04 1.64 2.09 1jtuB1 LEU 63 HD13 0.04 0.01 -0.06 -0.04 0.93 0.88 1jtuB1 LEU 63 HD23 0.30 -0.03 -0.06 -0.04 0.89 1.06 1jtuB1 GLN 64 H 0.05 0.30 -0.66 -0.55 8.47 7.61 1jtuB1 GLN 64 HA 0.09 0.09 0.63 -0.75 4.36 4.43 1jtuB1 GLN 64 HB2 -0.03 -0.03 0.03 -0.04 2.15 2.08 1jtuB1 GLN 64 HB3 0.01 -0.07 0.10 -0.04 2.02 2.02 1jtuB1 GLN 64 HG2 -0.02 0.55 0.18 -0.04 2.40 3.06 1jtuB1 GLN 64 HG3 -0.10 -0.14 0.01 -0.04 2.39 2.13 1jtuB1 GLN 64 HE21 0.19 0.33 0.10 -0.04 6.97 7.54 1jtuB1 GLN 64 HE22 0.10 0.09 0.05 -0.04 7.69 7.89 1jtuB1 GLY 65 H -0.01 0.71 -0.06 -0.55 8.43 8.52 1jtuB1 GLY 65 HA2 -0.06 0.13 0.23 -0.51 4.01 3.80 1jtuB1 GLY 65 HA3 -0.02 0.06 0.47 -0.51 4.01 4.00 1jtuB1 ASP 66 H -0.27 0.38 0.06 -0.55 8.40 8.03 1jtuB1 ASP 66 HA -0.03 0.12 0.79 -0.75 4.63 4.75 1jtuB1 ASP 66 HB2 0.05 0.09 -0.04 -0.04 2.71 2.77 1jtuB1 ASP 66 HB3 0.00 0.04 0.07 -0.04 2.70 2.77 1jtuB1 THR 67 H 0.03 0.13 0.20 -0.55 8.28 8.08 1jtuB1 THR 67 HA -0.22 0.19 0.89 -0.75 4.39 4.49 1jtuB1 THR 67 HB -0.07 0.12 0.25 -0.04 4.32 4.57 1jtuB1 THR 67 HG23 -0.17 0.00 -0.12 -0.04 1.22 0.89 1jtuB1 ASN 68 H 0.29 0.04 0.11 -0.55 8.53 8.42 1jtuB1 ASN 68 HA 0.20 0.24 0.79 -0.75 4.76 5.23 1jtuB1 ASN 68 HB2 0.12 0.02 0.05 -0.04 2.88 3.03 1jtuB1 ASN 68 HB3 0.18 -0.03 0.11 -0.04 2.79 3.01 1jtuB1 ASN 68 HD21 0.08 0.38 -0.13 -0.04 7.03 7.31 1jtuB1 ASN 68 HD22 0.08 -0.06 -0.14 -0.04 7.74 7.58 1jtuB1 ILE 69 H 0.09 0.62 0.21 -0.55 8.25 8.62 1jtuB1 ILE 69 HA -0.46 0.07 0.42 -0.75 4.18 3.46 1jtuB1 ILE 69 HB -0.39 -0.08 0.13 -0.04 1.89 1.51 1jtuB1 ILE 69 HG12 0.06 0.18 0.18 -0.04 1.49 1.87 1jtuB1 ILE 69 HG13 -0.08 -0.04 -0.20 -0.04 1.21 0.85 1jtuB1 ILE 69 HG23 0.03 0.13 0.06 -0.04 0.93 1.10 1jtuB1 ILE 69 HD13 0.07 0.04 0.04 -0.04 0.88 0.99 1jtuB1 ALA 70 H 0.06 0.08 -0.67 -0.55 8.40 7.32 1jtuB1 ALA 70 HA 0.15 0.11 0.39 -0.75 4.34 4.23 1jtuB1 ALA 70 HB3 0.10 0.02 0.06 -0.04 1.41 1.54 1jtuB1 TYR 71 H 0.14 0.19 -0.06 -0.55 8.29 8.01 1jtuB1 TYR 71 HA -0.01 0.06 0.32 -0.75 4.56 4.17 1jtuB1 TYR 71 HB2 0.10 0.03 0.08 -0.04 3.06 3.23 1jtuB1 TYR 71 HB3 -0.11 0.01 0.04 -0.04 2.98 2.88 1jtuB1 TYR 71 HD2 -0.07 -0.03 -0.13 -0.04 7.15 6.88 1jtuB1 TYR 71 HE2 0.16 0.05 -0.08 -0.04 6.85 6.94 1jtuB1 LEU 72 H -0.40 0.10 -0.44 -0.55 8.37 7.08 1jtuB1 LEU 72 HA -0.45 0.04 0.29 -0.75 4.35 3.48 1jtuB1 LEU 72 HB2 -0.55 0.16 0.05 -0.04 1.64 1.25 1jtuB1 LEU 72 HB3 -0.35 0.00 0.03 -0.04 1.64 1.28 1jtuB1 LEU 72 HG -1.28 -0.01 -0.06 -0.04 1.64 0.25 1jtuB1 LEU 72 HD13 -0.81 -0.02 -0.07 -0.04 0.93 -0.01 1jtuB1 LEU 72 HD23 -0.17 -0.00 -0.17 -0.04 0.89 0.50 1jtuB1 HIS 73 H -0.25 0.52 -0.22 -0.55 8.41 7.91 1jtuB1 HIS 73 HA -0.14 -0.01 0.53 -0.75 4.63 4.25 1jtuB1 HIS 73 HB2 -0.09 0.17 0.24 -0.04 3.26 3.54 1jtuB1 HIS 73 HB3 -0.08 -0.04 0.01 -0.04 3.20 3.05 1jtuB1 HIS 73 HD2 -0.03 -0.08 -0.07 -0.04 6.97 6.75 1jtuB1 HIS 73 HE1 -0.02 -0.06 -0.03 -0.04 7.75 7.60 1jtuB1 GLU 74 H -0.08 0.46 0.01 -0.55 8.60 8.44 1jtuB1 GLU 74 HA -0.07 -0.01 0.33 -0.75 4.29 3.78 1jtuB1 GLU 74 HB2 -0.10 -0.02 0.11 -0.04 2.09 2.03 1jtuB1 GLU 74 HB3 -0.28 0.12 0.01 -0.04 1.99 1.80 1jtuB1 GLU 74 HG2 -0.03 -0.02 0.00 -0.04 2.34 2.25 1jtuB1 GLU 74 HG3 -0.06 0.00 0.07 -0.04 2.34 2.31 1jtuB1 ASN 75 H -0.36 0.14 -1.07 -0.55 8.53 6.70 1jtuB1 ASN 75 HA -0.29 0.19 0.92 -0.75 4.76 4.82 1jtuB1 ASN 75 HB2 -0.94 -0.00 -0.02 -0.04 2.88 1.88 1jtuB1 ASN 75 HB3 -1.07 -0.06 0.13 -0.04 2.79 1.74 1jtuB1 ASN 75 HD21 -0.42 -0.04 -0.14 -0.04 7.03 6.39 1jtuB1 ASN 75 HD22 -0.72 0.30 -0.12 -0.04 7.74 7.16 1jtuB1 ASN 76 H -0.15 0.92 0.04 -0.55 8.53 8.79 1jtuB1 ASN 76 HA -0.06 -0.00 0.37 -0.75 4.76 4.32 1jtuB1 ASN 76 HB2 -0.11 0.12 -0.17 -0.04 2.88 2.67 1jtuB1 ASN 76 HB3 -0.04 -0.09 0.21 -0.04 2.79 2.82 1jtuB1 ASN 76 HD21 -0.04 -0.00 -0.03 -0.04 7.03 6.92 1jtuB1 ASN 76 HD22 -0.04 -0.03 -0.03 -0.04 7.74 7.60 1jtuB1 VAL 77 H -0.15 0.66 0.06 -0.55 8.24 8.26 1jtuB1 VAL 77 HA -0.02 0.10 0.90 -0.75 4.13 4.35 1jtuB1 VAL 77 HB -0.21 -0.01 0.12 -0.04 2.12 1.97 1jtuB1 VAL 77 HG13 -0.02 -0.08 -0.05 -0.04 0.97 0.78 1jtuB1 VAL 77 HG23 -0.22 0.02 -0.22 -0.04 0.95 0.49 1jtuB1 THR 78 H 0.01 0.21 0.00 -0.55 8.28 7.95 1jtuB1 THR 78 HA -0.01 0.23 0.92 -0.75 4.39 4.77 1jtuB1 THR 78 HB 0.02 -0.02 0.17 -0.04 4.32 4.45 1jtuB1 THR 78 HG23 0.05 0.02 -0.21 -0.04 1.22 1.05 1jtuB1 ILE 79 H -0.02 0.16 -0.17 -0.55 8.25 7.67 1jtuB1 ILE 79 HA -0.05 0.22 0.74 -0.75 4.18 4.34 1jtuB1 ILE 79 HB -0.35 0.03 0.02 -0.04 1.89 1.56 1jtuB1 ILE 79 HG12 -0.00 -0.07 -0.02 -0.04 1.49 1.36 1jtuB1 ILE 79 HG13 -0.20 0.03 -0.14 -0.04 1.21 0.87 1jtuB1 ILE 79 HG23 0.06 0.00 -0.04 -0.04 0.93 0.91 1jtuB1 ILE 79 HD13 0.10 0.01 -0.06 -0.04 0.88 0.88 1jtuB1 TRP 80 H 0.14 0.10 -0.17 -0.55 7.97 7.49 1jtuB1 TRP 80 HA 0.49 0.26 0.84 -0.75 4.62 5.46 1jtuB1 TRP 80 HB2 -0.06 -0.01 0.04 -0.04 3.23 3.16 1jtuB1 TRP 80 HB3 0.23 0.05 0.13 -0.04 3.23 3.60 1jtuB1 TRP 80 HD1 0.02 -0.02 -0.09 -0.04 7.22 7.09 1jtuB1 TRP 80 HE1 0.43 -0.00 -0.08 -0.04 10.20 10.51 1jtuB1 TRP 80 HE3 0.31 -0.00 -0.06 -0.04 7.59 7.79 1jtuB1 TRP 80 HZ2 0.40 -0.04 -0.04 -0.04 7.44 7.72 1jtuB1 TRP 80 HZ3 -0.62 0.06 -0.08 -0.04 7.13 6.45 1jtuB1 TRP 80 HH2 0.05 -0.02 -0.05 -0.04 7.19 7.13 1jtuB1 ASP 81 H 0.17 0.19 -0.36 -0.55 8.40 7.86 1jtuB1 ASP 81 HA 0.16 0.22 0.83 -0.75 4.63 5.08 1jtuB1 ASP 81 HB2 0.02 0.04 0.04 -0.04 2.71 2.77 1jtuB1 ASP 81 HB3 0.06 0.07 -0.00 -0.04 2.70 2.78 1jtuB1 GLU 82 H -0.15 0.09 -0.03 -0.55 8.60 7.95 1jtuB1 GLU 82 HA -0.28 0.14 0.37 -0.75 4.29 3.77 1jtuB1 GLU 82 HB2 -1.54 0.01 0.02 -0.04 2.09 0.54 1jtuB1 GLU 82 HB3 -0.88 0.04 0.16 -0.04 1.99 1.27 1jtuB1 GLU 82 HG2 -0.32 0.03 0.03 -0.04 2.34 2.03 1jtuB1 GLU 82 HG3 -0.25 -0.04 0.00 -0.04 2.34 2.01 1jtuB1 TRP 83 H 0.23 -0.01 -1.08 -0.55 7.97 6.57 1jtuB1 TRP 83 HA 0.12 0.21 0.70 -0.75 4.62 4.90 1jtuB1 TRP 83 HB2 0.41 -0.08 -0.20 -0.04 3.23 3.33 1jtuB1 TRP 83 HB3 0.22 -0.00 0.00 -0.04 3.23 3.41 1jtuB1 TRP 83 HD1 0.14 0.08 0.03 -0.04 7.22 7.43 1jtuB1 TRP 83 HE1 0.12 0.13 0.01 -0.04 10.20 10.42 1jtuB1 TRP 83 HE3 0.35 -0.10 -0.18 -0.04 7.59 7.61 1jtuB1 TRP 83 HZ2 0.06 0.14 0.02 -0.04 7.44 7.62 1jtuB1 TRP 83 HZ3 -0.19 0.21 0.05 -0.04 7.13 7.16 1jtuB1 TRP 83 HH2 -0.06 -0.06 -0.07 -0.04 7.19 6.97 1jtuB1 ALA 84 H 0.21 0.19 0.03 -0.55 8.40 8.28 1jtuB1 ALA 84 HA 0.17 0.26 0.66 -0.75 4.34 4.68 1jtuB1 ALA 84 HB3 0.15 -0.05 0.05 -0.04 1.41 1.53 1jtuB1 ASP 85 H 0.09 0.44 0.18 -0.55 8.40 8.56 1jtuB1 ASP 85 HA 0.06 0.21 0.44 -0.75 4.63 4.59 1jtuB1 ASP 85 HB2 0.04 -0.14 0.24 -0.04 2.71 2.81 1jtuB1 ASP 85 HB3 0.05 0.17 0.12 -0.04 2.70 3.00 1jtuB1 GLU 86 H 0.03 0.15 0.16 -0.55 8.60 8.40 1jtuB1 GLU 86 HA 0.03 0.17 0.43 -0.75 4.29 4.17 1jtuB1 GLU 86 HB2 0.02 0.03 0.14 -0.04 2.09 2.24 1jtuB1 GLU 86 HB3 0.02 -0.05 0.11 -0.04 1.99 2.04 1jtuB1 GLU 86 HG2 0.01 0.00 -0.10 -0.04 2.34 2.22 1jtuB1 GLU 86 HG3 0.01 0.03 0.07 -0.04 2.34 2.42 1jtuB1 ASN 87 H 0.04 0.01 -0.10 -0.55 8.53 7.93 1jtuB1 ASN 87 HA 0.04 0.21 0.57 -0.75 4.76 4.82 1jtuB1 ASN 87 HB2 0.04 -0.10 0.06 -0.04 2.88 2.83 1jtuB1 ASN 87 HB3 0.04 0.03 0.09 -0.04 2.79 2.91 1jtuB1 ASN 87 HD21 0.02 0.03 0.01 -0.04 7.03 7.05 1jtuB1 ASN 87 HD22 0.03 0.01 0.03 -0.04 7.74 7.76 1jtuB1 GLY 88 H 0.07 0.18 -0.58 -0.55 8.43 7.55 1jtuB1 GLY 88 HA2 0.10 0.18 0.21 -0.51 4.01 4.00 1jtuB1 GLY 88 HA3 0.10 0.13 0.69 -0.51 4.01 4.42 1jtuB1 ASP 89 H 0.07 -0.03 -0.16 -0.55 8.40 7.73 1jtuB1 ASP 89 HA 0.09 0.07 0.51 -0.75 4.63 4.55 1jtuB1 ASP 89 HB2 0.04 -0.03 0.07 -0.04 2.71 2.75 1jtuB1 ASP 89 HB3 0.04 -0.02 0.05 -0.04 2.70 2.72 1jtuB1 LEU 90 H 0.06 0.18 0.29 -0.55 8.37 8.36 1jtuB1 LEU 90 HA 0.09 0.28 0.96 -0.75 4.35 4.93 1jtuB1 LEU 90 HB2 0.01 0.14 0.23 -0.04 1.64 1.98 1jtuB1 LEU 90 HB3 -0.06 -0.09 0.16 -0.04 1.64 1.61 1jtuB1 LEU 90 HG 0.18 0.03 -0.04 -0.04 1.64 1.78 1jtuB1 LEU 90 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 1jtuB1 LEU 90 HD23 0.29 0.04 -0.25 -0.04 0.89 0.93 1jtuB1 GLY 91 H -0.01 -0.13 0.17 -0.55 8.43 7.92 1jtuB1 GLY 91 HA2 -0.05 0.06 0.39 -0.51 4.01 3.90 1jtuB1 GLY 91 HA3 -0.08 0.40 0.97 -0.51 4.01 4.80 1jtuB1 PRO 92 HA -0.14 0.03 0.52 -0.51 4.44 4.34 1jtuB1 PRO 92 HB2 -0.17 0.05 0.19 -0.04 2.28 2.31 1jtuB1 PRO 92 HB3 -0.11 0.02 0.13 -0.04 2.02 2.02 1jtuB1 PRO 92 HG2 -0.19 0.06 0.00 -0.04 2.03 1.85 1jtuB1 PRO 92 HG3 -0.14 0.04 0.08 -0.04 2.03 1.97 1jtuB1 PRO 92 HD2 -0.12 0.42 0.02 -0.04 3.68 3.96 1jtuB1 PRO 92 HD3 -0.09 0.06 0.18 -0.04 3.65 3.76 1jtuB1 VAL 93 H -0.22 0.61 -0.08 -0.55 8.24 8.00 1jtuB1 VAL 93 HA -0.38 0.19 0.43 -0.75 4.13 3.62 1jtuB1 VAL 93 HB -0.63 -0.22 0.19 -0.04 2.12 1.42 1jtuB1 VAL 93 HG13 -0.31 0.05 -0.07 -0.04 0.97 0.60 1jtuB1 VAL 93 HG23 -0.33 0.03 0.00 -0.04 0.95 0.61 1jtuB1 TYR 94 H -0.87 0.14 0.12 -0.55 8.29 7.13 1jtuB1 TYR 94 HA -0.42 0.07 0.34 -0.75 4.56 3.79 1jtuB1 TYR 94 HB2 -1.10 -0.08 0.13 -0.04 3.06 1.97 1jtuB1 TYR 94 HB3 -1.74 0.06 0.00 -0.04 2.98 1.26 1jtuB1 TYR 94 HD2 -0.24 0.03 0.06 -0.04 7.15 6.95 1jtuB1 TYR 94 HE2 -0.15 0.17 0.03 -0.04 6.85 6.86 1jtuB1 GLY 95 H -0.56 0.11 -0.10 -0.55 8.43 7.34 1jtuB1 GLY 95 HA2 -0.42 0.07 0.38 -0.51 4.01 3.53 1jtuB1 GLY 95 HA3 -0.42 0.14 0.23 -0.51 4.01 3.45 1jtuB1 LYS 96 H -0.24 0.23 -0.37 -0.55 8.42 7.48 1jtuB1 LYS 96 HA -0.07 0.08 0.37 -0.75 4.32 3.95 1jtuB1 LYS 96 HB2 -0.13 -0.11 0.01 -0.04 1.87 1.60 1jtuB1 LYS 96 HB3 -0.15 0.17 -0.09 -0.04 1.79 1.68 1jtuB1 LYS 96 HG2 -0.10 -0.09 0.04 -0.04 1.46 1.27 1jtuB1 LYS 96 HG3 -0.09 0.10 -0.16 -0.04 1.46 1.27 1jtuB1 LYS 96 HD2 -0.04 -0.01 0.13 -0.04 1.69 1.73 1jtuB1 LYS 96 HD3 -0.07 -0.04 0.05 -0.04 1.68 1.57 1jtuB1 LYS 96 HE2 -0.08 -0.01 0.05 -0.04 2.99 2.91 1jtuB1 LYS 96 HE3 -0.04 -0.08 0.03 -0.04 2.99 2.86 1jtuB1 GLN 97 H -0.07 0.39 -0.19 -0.55 8.47 8.05 1jtuB1 GLN 97 HA 0.13 0.06 0.32 -0.75 4.36 4.12 1jtuB1 GLN 97 HB2 0.25 -0.00 0.06 -0.04 2.15 2.42 1jtuB1 GLN 97 HB3 0.34 0.00 0.10 -0.04 2.02 2.41 1jtuB1 GLN 97 HG2 -0.15 0.17 -0.07 -0.04 2.40 2.31 1jtuB1 GLN 97 HG3 -0.12 0.03 0.06 -0.04 2.39 2.32 1jtuB1 GLN 97 HE21 -0.32 -0.10 0.04 -0.04 6.97 6.55 1jtuB1 GLN 97 HE22 -0.25 0.81 0.19 -0.04 7.69 8.39 1jtuB1 TRP 98 H 0.28 0.51 -0.18 -0.55 7.97 8.04 1jtuB1 TRP 98 HA 0.14 0.01 0.42 -0.75 4.62 4.44 1jtuB1 TRP 98 HB2 0.08 0.14 0.04 -0.04 3.23 3.45 1jtuB1 TRP 98 HB3 0.15 -0.08 -0.12 -0.04 3.23 3.14 1jtuB1 TRP 98 HD1 0.17 0.01 -0.25 -0.04 7.22 7.10 1jtuB1 TRP 98 HE1 0.38 -0.02 -0.17 -0.04 10.20 10.34 1jtuB1 TRP 98 HE3 0.17 0.05 -0.21 -0.04 7.59 7.55 1jtuB1 TRP 98 HZ2 0.14 -0.02 -0.11 -0.04 7.44 7.41 1jtuB1 TRP 98 HZ3 0.14 0.05 -0.07 -0.04 7.13 7.21 1jtuB1 TRP 98 HH2 -0.19 -0.01 -0.08 -0.04 7.19 6.87 1jtuB1 ARG 99 H 0.24 0.52 -0.08 -0.55 8.46 8.58 1jtuB1 ARG 99 HA 0.20 -0.08 0.81 -0.75 4.34 4.51 1jtuB1 ARG 99 HB2 0.06 0.13 0.09 -0.04 1.90 2.14 1jtuB1 ARG 99 HB3 0.04 -0.03 0.03 -0.04 1.80 1.79 1jtuB1 ARG 99 HG2 0.24 0.03 -0.01 -0.04 1.67 1.89 1jtuB1 ARG 99 HG3 0.12 0.08 -0.33 -0.04 1.67 1.50 1jtuB1 ARG 99 HD2 0.39 -0.17 -0.26 -0.04 3.22 3.13 1jtuB1 ARG 99 HD3 0.50 0.19 -0.03 -0.04 3.22 3.84 1jtuB1 ALA 100 H 0.15 0.58 -0.11 -0.55 8.40 8.47 1jtuB1 ALA 100 HA 0.17 0.06 0.46 -0.75 4.34 4.27 1jtuB1 ALA 100 HB3 -0.06 -0.00 -0.01 -0.04 1.41 1.29 1jtuB1 TRP 101 H 0.37 0.61 0.21 -0.55 7.97 8.61 1jtuB1 TRP 101 HA 0.06 0.08 0.57 -0.75 4.62 4.58 1jtuB1 TRP 101 HB2 0.07 0.19 0.22 -0.04 3.23 3.67 1jtuB1 TRP 101 HB3 0.05 -0.13 0.22 -0.04 3.23 3.34 1jtuB1 TRP 101 HD1 0.01 -0.08 -0.60 -0.04 7.22 6.51 1jtuB1 TRP 101 HE1 0.01 -0.04 -0.10 -0.04 10.20 10.03 1jtuB1 TRP 101 HE3 0.08 0.19 0.07 -0.04 7.59 7.89 1jtuB1 TRP 101 HZ2 0.04 -0.05 -0.02 -0.04 7.44 7.37 1jtuB1 TRP 101 HZ3 0.12 0.00 -0.43 -0.04 7.13 6.77 1jtuB1 TRP 101 HH2 0.11 0.07 -0.31 -0.04 7.19 7.02 1jtuB1 PRO 102 HA -0.07 0.16 0.67 -0.51 4.44 4.69 1jtuB1 PRO 102 HB2 -0.08 0.03 0.03 -0.04 2.28 2.22 1jtuB1 PRO 102 HB3 0.07 0.04 0.10 -0.04 2.02 2.18 1jtuB1 PRO 102 HG2 -0.27 -0.05 0.15 -0.04 2.03 1.82 1jtuB1 PRO 102 HG3 -0.15 0.01 0.10 -0.04 2.03 1.95 1jtuB1 PRO 102 HD2 -0.58 -0.03 0.24 -0.04 3.68 3.27 1jtuB1 PRO 102 HD3 -0.08 0.36 0.33 -0.04 3.65 4.22 1jtuB1 THR 103 H -0.03 0.54 0.19 -0.55 8.28 8.44 1jtuB1 THR 103 HA 0.19 0.12 0.50 -0.75 4.39 4.45 1jtuB1 THR 103 HB 0.06 -0.00 0.08 -0.04 4.32 4.41 1jtuB1 THR 103 HG23 0.11 0.04 -0.15 -0.04 1.22 1.18 1jtuB1 PRO 104 HA -0.00 0.14 0.44 -0.51 4.44 4.51 1jtuB1 PRO 104 HB2 0.02 0.01 0.02 -0.04 2.28 2.29 1jtuB1 PRO 104 HB3 0.01 0.03 0.13 -0.04 2.02 2.16 1jtuB1 PRO 104 HG2 0.05 0.03 0.07 -0.04 2.03 2.14 1jtuB1 PRO 104 HG3 0.06 0.06 0.06 -0.04 2.03 2.17 1jtuB1 PRO 104 HD2 0.06 0.08 0.16 -0.04 3.68 3.94 1jtuB1 PRO 104 HD3 0.13 0.15 0.21 -0.04 3.65 4.09 1jtuB1 ASP 105 H -0.01 0.02 -0.56 -0.55 8.40 7.30 1jtuB1 ASP 105 HA -0.01 0.30 1.00 -0.75 4.63 5.17 1jtuB1 ASP 105 HB2 -0.01 0.02 0.19 -0.04 2.71 2.88 1jtuB1 ASP 105 HB3 0.00 0.03 -0.07 -0.04 2.70 2.62 1jtuB1 GLY 106 H -0.06 0.35 -0.21 -0.55 8.43 7.97 1jtuB1 GLY 106 HA2 -0.08 0.03 0.34 -0.51 4.01 3.79 1jtuB1 GLY 106 HA3 -0.04 0.12 0.57 -0.51 4.01 4.15 1jtuB1 ARG 107 H -0.05 0.08 -0.48 -0.55 8.46 7.46 1jtuB1 ARG 107 HA -0.03 0.08 0.40 -0.75 4.34 4.04 1jtuB1 ARG 107 HB2 -0.00 -0.06 -0.07 -0.04 1.90 1.73 1jtuB1 ARG 107 HB3 0.02 0.04 0.10 -0.04 1.80 1.92 1jtuB1 ARG 107 HG2 0.00 0.03 0.03 -0.04 1.67 1.69 1jtuB1 ARG 107 HG3 -0.01 0.03 -0.03 -0.04 1.67 1.62 1jtuB1 ARG 107 HD2 0.01 0.02 0.01 -0.04 3.22 3.21 1jtuB1 ARG 107 HD3 0.00 0.01 0.00 -0.04 3.22 3.19 1jtuB1 HIS 108 H 0.10 0.18 0.21 -0.55 8.41 8.36 1jtuB1 HIS 108 HA 0.10 0.29 0.85 -0.75 4.63 5.12 1jtuB1 HIS 108 HB2 0.04 -0.06 0.05 -0.04 3.26 3.26 1jtuB1 HIS 108 HB3 0.06 0.01 -0.06 -0.04 3.20 3.17 1jtuB1 HIS 108 HD2 0.02 -0.06 -0.04 -0.04 6.97 6.84 1jtuB1 HIS 108 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.64 1jtuB1 ILE 109 H 0.27 0.51 0.15 -0.55 8.25 8.63 1jtuB1 ILE 109 HA 0.09 0.16 1.03 -0.75 4.18 4.71 1jtuB1 ILE 109 HB 0.13 0.00 0.12 -0.04 1.89 2.11 1jtuB1 ILE 109 HG12 0.03 0.03 -0.12 -0.04 1.49 1.39 1jtuB1 ILE 109 HG13 0.10 -0.04 -0.37 -0.04 1.21 0.86 1jtuB1 ILE 109 HG23 -0.02 -0.01 -0.19 -0.04 0.93 0.67 1jtuB1 ILE 109 HD13 -0.06 -0.00 -0.08 -0.04 0.88 0.69 1jtuB1 ASP 110 H 0.07 0.17 0.09 -0.55 8.40 8.19 1jtuB1 ASP 110 HA 0.13 0.30 0.64 -0.75 4.63 4.94 1jtuB1 ASP 110 HB2 0.06 0.13 0.14 -0.04 2.71 3.00 1jtuB1 ASP 110 HB3 0.07 -0.09 0.27 -0.04 2.70 2.91 1jtuB1 GLN 111 H 0.14 0.54 0.17 -0.55 8.47 8.78 1jtuB1 GLN 111 HA -0.02 0.02 0.42 -0.75 4.36 4.03 1jtuB1 GLN 111 HB2 0.05 0.17 0.26 -0.04 2.15 2.59 1jtuB1 GLN 111 HB3 -0.12 -0.04 0.14 -0.04 2.02 1.96 1jtuB1 GLN 111 HG2 -0.12 -0.04 0.08 -0.04 2.40 2.27 1jtuB1 GLN 111 HG3 0.07 0.10 0.09 -0.04 2.39 2.61 1jtuB1 GLN 111 HE21 0.43 0.47 0.14 -0.04 6.97 7.97 1jtuB1 GLN 111 HE22 0.42 0.46 0.19 -0.04 7.69 8.72 1jtuB1 ILE 112 H 0.16 0.33 -0.09 -0.55 8.25 8.10 1jtuB1 ILE 112 HA 0.02 0.09 0.42 -0.75 4.18 3.95 1jtuB1 ILE 112 HB 0.40 -0.00 0.03 -0.04 1.89 2.28 1jtuB1 ILE 112 HG12 0.28 0.12 -0.10 -0.04 1.49 1.74 1jtuB1 ILE 112 HG13 0.42 0.06 -0.10 -0.04 1.21 1.54 1jtuB1 ILE 112 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.75 1jtuB1 ILE 112 HD13 -0.11 -0.01 -0.12 -0.04 0.88 0.60 1jtuB1 THR 113 H 0.22 0.13 -0.12 -0.55 8.28 7.96 1jtuB1 THR 113 HA 0.17 0.04 0.40 -0.75 4.39 4.25 1jtuB1 THR 113 HB 0.10 0.07 0.15 -0.04 4.32 4.60 1jtuB1 THR 113 HG23 0.08 0.01 -0.08 -0.04 1.22 1.18 1jtuB1 THR 114 H 0.05 0.54 -0.19 -0.55 8.28 8.13 1jtuB1 THR 114 HA 0.00 -0.00 0.34 -0.75 4.39 3.98 1jtuB1 THR 114 HB -0.03 0.14 0.15 -0.04 4.32 4.54 1jtuB1 THR 114 HG23 -0.04 -0.02 -0.07 -0.04 1.22 1.05 1jtuB1 VAL 115 H -0.02 0.56 -0.20 -0.55 8.24 8.04 1jtuB1 VAL 115 HA -0.04 -0.02 0.41 -0.75 4.13 3.72 1jtuB1 VAL 115 HB -0.04 0.09 0.16 -0.04 2.12 2.29 1jtuB1 VAL 115 HG13 -0.13 -0.02 -0.20 -0.04 0.97 0.58 1jtuB1 VAL 115 HG23 -0.03 0.03 -0.07 -0.04 0.95 0.85 1jtuB1 LEU 116 H -0.04 0.62 -0.09 -0.55 8.37 8.32 1jtuB1 LEU 116 HA -0.11 0.03 0.33 -0.75 4.35 3.85 1jtuB1 LEU 116 HB2 -0.02 0.09 0.19 -0.04 1.64 1.87 1jtuB1 LEU 116 HB3 -0.01 0.02 -0.01 -0.04 1.64 1.60 1jtuB1 LEU 116 HG -0.05 -0.09 0.00 -0.04 1.64 1.46 1jtuB1 LEU 116 HD13 -0.06 0.01 -0.04 -0.04 0.93 0.80 1jtuB1 LEU 116 HD23 -0.15 -0.02 -0.04 -0.04 0.89 0.64 1jtuB1 ASN 117 H -0.01 0.57 -0.21 -0.55 8.53 8.33 1jtuB1 ASN 117 HA -0.02 0.05 0.49 -0.75 4.76 4.53 1jtuB1 ASN 117 HB2 -0.00 0.13 0.13 -0.04 2.88 3.10 1jtuB1 ASN 117 HB3 -0.01 -0.06 0.01 -0.04 2.79 2.69 1jtuB1 ASN 117 HD21 0.03 -0.04 -0.02 -0.04 7.03 6.96 1jtuB1 ASN 117 HD22 0.02 -0.02 -0.04 -0.04 7.74 7.65 1jtuB1 GLN 118 H -0.03 0.48 -0.14 -0.55 8.47 8.23 1jtuB1 GLN 118 HA -0.03 -0.02 0.45 -0.75 4.36 4.01 1jtuB1 GLN 118 HB2 -0.04 0.10 0.16 -0.04 2.15 2.33 1jtuB1 GLN 118 HB3 -0.03 -0.02 -0.02 -0.04 2.02 1.91 1jtuB1 GLN 118 HG2 -0.03 -0.08 0.01 -0.04 2.40 2.26 1jtuB1 GLN 118 HG3 -0.03 0.26 0.04 -0.04 2.39 2.62 1jtuB1 GLN 118 HE21 -0.04 0.19 -0.18 -0.04 6.97 6.90 1jtuB1 GLN 118 HE22 -0.03 -0.06 -0.08 -0.04 7.69 7.47 1jtuB1 LEU 119 H -0.07 0.66 -0.13 -0.55 8.37 8.29 1jtuB1 LEU 119 HA -0.06 -0.00 0.30 -0.75 4.35 3.83 1jtuB1 LEU 119 HB2 -0.12 0.13 0.07 -0.04 1.64 1.69 1jtuB1 LEU 119 HB3 -0.10 0.01 -0.03 -0.04 1.64 1.47 1jtuB1 LEU 119 HG -0.13 0.01 -0.03 -0.04 1.64 1.45 1jtuB1 LEU 119 HD13 -0.42 -0.02 -0.15 -0.04 0.93 0.30 1jtuB1 LEU 119 HD23 -0.07 -0.02 -0.09 -0.04 0.89 0.68 1jtuB1 LYS 120 H -0.04 0.20 -0.47 -0.55 8.42 7.56 1jtuB1 LYS 120 HA -0.03 0.20 0.81 -0.75 4.32 4.54 1jtuB1 LYS 120 HB2 -0.02 -0.00 0.10 -0.04 1.87 1.90 1jtuB1 LYS 120 HB3 -0.02 -0.07 0.04 -0.04 1.79 1.70 1jtuB1 LYS 120 HG2 -0.03 0.02 0.00 -0.04 1.46 1.41 1jtuB1 LYS 120 HG3 -0.04 0.12 -0.03 -0.04 1.46 1.47 1jtuB1 LYS 120 HD2 -0.01 -0.07 -0.05 -0.04 1.69 1.51 1jtuB1 LYS 120 HD3 -0.01 -0.06 0.00 -0.04 1.68 1.56 1jtuB1 LYS 120 HE2 -0.02 0.18 0.10 -0.04 2.99 3.21 1jtuB1 LYS 120 HE3 -0.03 -0.05 -0.03 -0.04 2.99 2.84 1jtuB1 ASN 121 H -0.03 0.37 -0.04 -0.55 8.53 8.29 1jtuB1 ASN 121 HA -0.02 0.22 1.07 -0.75 4.76 5.28 1jtuB1 ASN 121 HB2 -0.02 0.05 0.06 -0.04 2.88 2.93 1jtuB1 ASN 121 HB3 -0.01 -0.08 0.11 -0.04 2.79 2.76 1jtuB1 ASN 121 HD21 -0.01 -0.03 -0.03 -0.04 7.03 6.92 1jtuB1 ASN 121 HD22 -0.01 -0.03 0.03 -0.04 7.74 7.68 1jtuB1 ASP 122 H -0.03 0.62 0.02 -0.55 8.40 8.46 1jtuB1 ASP 122 HA -0.03 0.07 0.67 -0.75 4.63 4.59 1jtuB1 ASP 122 HB2 -0.02 0.06 -0.14 -0.04 2.71 2.57 1jtuB1 ASP 122 HB3 -0.02 -0.00 0.19 -0.04 2.70 2.82 1jtuB1 PRO 123 HA -0.05 0.12 0.46 -0.51 4.44 4.47 1jtuB1 PRO 123 HB2 -0.07 -0.07 -0.01 -0.04 2.28 2.09 1jtuB1 PRO 123 HB3 -0.05 0.26 0.10 -0.04 2.02 2.29 1jtuB1 PRO 123 HG2 -0.05 -0.08 -0.01 -0.04 2.03 1.85 1jtuB1 PRO 123 HG3 -0.04 0.11 -0.03 -0.04 2.03 2.03 1jtuB1 PRO 123 HD2 -0.03 0.10 -0.16 -0.04 3.68 3.55 1jtuB1 PRO 123 HD3 -0.03 0.20 -0.32 -0.04 3.65 3.45 1jtuB1 ASP 124 H -0.05 0.08 -0.28 -0.55 8.40 7.61 1jtuB1 ASP 124 HA -0.11 0.17 0.58 -0.75 4.63 4.52 1jtuB1 ASP 124 HB2 -0.04 -0.02 -0.03 -0.04 2.71 2.58 1jtuB1 ASP 124 HB3 -0.05 -0.01 0.09 -0.04 2.70 2.69 1jtuB1 SER 125 H -0.04 0.32 -0.40 -0.55 8.46 7.80 1jtuB1 SER 125 HA -0.02 -0.04 0.35 -0.75 4.49 4.03 1jtuB1 SER 125 HB2 -0.02 0.09 0.14 -0.04 3.95 4.11 1jtuB1 SER 125 HB3 -0.02 0.12 0.04 -0.04 3.93 4.03 1jtuB1 ARG 126 H 0.00 0.10 0.17 -0.55 8.46 8.17 1jtuB1 ARG 126 HA 0.06 0.26 0.83 -0.75 4.34 4.73 1jtuB1 ARG 126 HB2 0.02 -0.04 0.10 -0.04 1.90 1.93 1jtuB1 ARG 126 HB3 0.04 -0.01 0.19 -0.04 1.80 1.97 1jtuB1 ARG 126 HG2 0.07 0.08 -0.01 -0.04 1.67 1.77 1jtuB1 ARG 126 HG3 0.02 0.08 -0.02 -0.04 1.67 1.70 1jtuB1 ARG 126 HD2 0.04 -0.03 0.03 -0.04 3.22 3.21 1jtuB1 ARG 126 HD3 0.04 0.01 0.01 -0.04 3.22 3.24 1jtuB1 ARG 127 H -0.00 0.07 -0.25 -0.55 8.46 7.72 1jtuB1 ARG 127 HA -0.02 0.23 0.80 -0.75 4.34 4.59 1jtuB1 ARG 127 HB2 -0.03 0.02 0.05 -0.04 1.90 1.90 1jtuB1 ARG 127 HB3 -0.04 0.01 0.15 -0.04 1.80 1.89 1jtuB1 ARG 127 HG2 -0.01 0.09 -0.15 -0.04 1.67 1.56 1jtuB1 ARG 127 HG3 -0.01 -0.18 -0.20 -0.04 1.67 1.24 1jtuB1 ARG 127 HD2 -0.02 0.00 -0.01 -0.04 3.22 3.15 1jtuB1 ARG 127 HD3 -0.03 0.02 -0.00 -0.04 3.22 3.17 1jtuB1 ILE 128 H 0.01 0.27 -0.25 -0.55 8.25 7.72 1jtuB1 ILE 128 HA -0.02 0.10 0.60 -0.75 4.18 4.10 1jtuB1 ILE 128 HB 0.10 0.20 0.19 -0.04 1.89 2.35 1jtuB1 ILE 128 HG12 -0.00 -0.02 -0.08 -0.04 1.49 1.34 1jtuB1 ILE 128 HG13 0.01 -0.18 -0.14 -0.04 1.21 0.86 1jtuB1 ILE 128 HG23 0.14 -0.02 -0.05 -0.04 0.93 0.96 1jtuB1 ILE 128 HD13 0.01 0.06 -0.12 -0.04 0.88 0.79 1jtuB1 ILE 129 H -0.13 0.43 0.19 -0.55 8.25 8.20 1jtuB1 ILE 129 HA -0.37 0.26 1.07 -0.75 4.18 4.39 1jtuB1 ILE 129 HB -0.23 0.02 -0.07 -0.04 1.89 1.57 1jtuB1 ILE 129 HG12 -0.32 0.04 -0.20 -0.04 1.49 0.97 1jtuB1 ILE 129 HG13 -0.13 -0.11 -0.76 -0.04 1.21 0.16 1jtuB1 ILE 129 HG23 -0.78 -0.02 -0.27 -0.04 0.93 -0.18 1jtuB1 ILE 129 HD13 -0.01 -0.00 -0.12 -0.04 0.88 0.70 1jtuB1 VAL 130 H -0.85 0.62 0.29 -0.55 8.24 7.75 1jtuB1 VAL 130 HA -0.37 0.15 0.83 -0.75 4.13 3.99 1jtuB1 VAL 130 HB -0.41 0.03 -0.00 -0.04 2.12 1.69 1jtuB1 VAL 130 HG13 -0.88 0.01 -0.17 -0.04 0.97 -0.11 1jtuB1 VAL 130 HG23 -0.97 -0.02 -0.23 -0.04 0.95 -0.30 1jtuB1 SER 131 H -0.17 0.25 0.12 -0.55 8.46 8.11 1jtuB1 SER 131 HA 0.07 0.23 1.17 -0.75 4.49 5.20 1jtuB1 SER 131 HB2 0.11 0.02 -0.02 -0.04 3.95 4.02 1jtuB1 SER 131 HB3 0.05 0.04 0.04 -0.04 3.93 4.02 1jtuB1 ALA 132 H 0.48 0.74 0.34 -0.55 8.40 9.41 1jtuB1 ALA 132 HA 0.44 0.19 0.77 -0.75 4.34 4.99 1jtuB1 ALA 132 HB3 0.47 -0.01 0.09 -0.04 1.41 1.91 1jtuB1 TRP 133 H 0.62 0.12 -0.02 -0.55 7.97 8.14 1jtuB1 TRP 133 HA 0.09 0.16 0.62 -0.75 4.62 4.74 1jtuB1 TRP 133 HB2 0.19 -0.00 0.08 -0.04 3.23 3.46 1jtuB1 TRP 133 HB3 0.21 0.00 0.20 -0.04 3.23 3.60 1jtuB1 TRP 133 HD1 0.08 -0.04 0.02 -0.04 7.22 7.24 1jtuB1 TRP 133 HE1 0.03 0.00 -0.02 -0.04 10.20 10.17 1jtuB1 TRP 133 HE3 0.10 -0.04 -0.08 -0.04 7.59 7.52 1jtuB1 TRP 133 HZ2 0.03 0.00 -0.02 -0.04 7.44 7.40 1jtuB1 TRP 133 HZ3 0.05 0.26 -0.07 -0.04 7.13 7.33 1jtuB1 TRP 133 HH2 0.04 -0.00 -0.04 -0.04 7.19 7.15 1jtuB1 ASN 134 H -0.24 0.49 -0.11 -0.55 8.53 8.12 1jtuB1 ASN 134 HA -0.10 0.12 0.61 -0.75 4.76 4.63 1jtuB1 ASN 134 HB2 -1.48 0.09 -0.01 -0.04 2.88 1.44 1jtuB1 ASN 134 HB3 -0.61 0.04 0.14 -0.04 2.79 2.32 1jtuB1 ASN 134 HD21 -0.87 0.13 -0.00 -0.04 7.03 6.25 1jtuB1 ASN 134 HD22 -1.33 0.06 0.03 -0.04 7.74 6.46 1jtuB1 VAL 135 H 0.05 0.36 0.08 -0.55 8.24 8.18 1jtuB1 VAL 135 HA -0.28 0.03 0.31 -0.75 4.13 3.44 1jtuB1 VAL 135 HB 0.07 -0.01 0.11 -0.04 2.12 2.24 1jtuB1 VAL 135 HG13 0.03 0.01 -0.11 -0.04 0.97 0.86 1jtuB1 VAL 135 HG23 0.26 0.04 0.06 -0.04 0.95 1.27 1jtuB1 GLY 136 H -0.11 0.09 -0.31 -0.55 8.43 7.55 1jtuB1 GLY 136 HA2 -0.08 0.06 0.33 -0.51 4.01 3.81 1jtuB1 GLY 136 HA3 -0.11 0.06 0.27 -0.51 4.01 3.72 1jtuB1 GLU 137 H -0.28 0.62 -0.35 -0.55 8.60 8.04 1jtuB1 GLU 137 HA -0.17 0.18 0.96 -0.75 4.29 4.51 1jtuB1 GLU 137 HB2 -0.32 0.07 0.03 -0.04 2.09 1.83 1jtuB1 GLU 137 HB3 -0.21 -0.04 0.15 -0.04 1.99 1.84 1jtuB1 GLU 137 HG2 -0.19 0.13 -0.31 -0.04 2.34 1.93 1jtuB1 GLU 137 HG3 -0.33 -0.04 -0.19 -0.04 2.34 1.74 1jtuB1 LEU 138 H -0.27 0.38 0.01 -0.55 8.37 7.93 1jtuB1 LEU 138 HA -0.35 0.07 0.34 -0.75 4.35 3.66 1jtuB1 LEU 138 HB2 -0.25 0.06 0.11 -0.04 1.64 1.52 1jtuB1 LEU 138 HB3 -0.32 -0.01 0.00 -0.04 1.64 1.27 1jtuB1 LEU 138 HG -0.61 0.07 -0.12 -0.04 1.64 0.94 1jtuB1 LEU 138 HD13 -0.70 -0.00 -0.02 -0.04 0.93 0.17 1jtuB1 LEU 138 HD23 -1.13 -0.02 -0.04 -0.04 0.89 -0.34 1jtuB1 ASP 139 H -0.13 0.12 -0.26 -0.55 8.40 7.58 1jtuB1 ASP 139 HA -0.07 0.13 0.48 -0.75 4.63 4.41 1jtuB1 ASP 139 HB2 -0.04 0.02 0.05 -0.04 2.71 2.69 1jtuB1 ASP 139 HB3 -0.06 -0.02 0.05 -0.04 2.70 2.63 1jtuB1 LYS 140 H -0.12 0.24 -0.40 -0.55 8.42 7.58 1jtuB1 LYS 140 HA -0.06 0.11 0.58 -0.75 4.32 4.20 1jtuB1 LYS 140 HB2 -0.12 0.15 0.11 -0.04 1.87 1.97 1jtuB1 LYS 140 HB3 -0.08 -0.09 0.19 -0.04 1.79 1.77 1jtuB1 LYS 140 HG2 -0.06 -0.01 0.01 -0.04 1.46 1.36 1jtuB1 LYS 140 HG3 -0.08 -0.06 -0.02 -0.04 1.46 1.26 1jtuB1 LYS 140 HD2 -0.10 0.03 0.08 -0.04 1.69 1.66 1jtuB1 LYS 140 HD3 -0.07 -0.04 0.05 -0.04 1.68 1.58 1jtuB1 LYS 140 HE2 -0.05 -0.03 0.02 -0.04 2.99 2.89 1jtuB1 LYS 140 HE3 -0.07 0.02 0.04 -0.04 2.99 2.94 1jtuB1 MET 141 H -0.12 0.31 -0.58 -0.55 8.47 7.53 1jtuB1 MET 141 HA -0.12 0.11 0.92 -0.75 4.52 4.68 1jtuB1 MET 141 HB2 -0.19 0.13 -0.07 -0.04 2.15 1.98 1jtuB1 MET 141 HB3 -0.20 -0.05 -0.14 -0.04 2.03 1.60 1jtuB1 MET 141 HG2 -0.24 -0.09 -0.43 -0.04 2.63 1.83 1jtuB1 MET 141 HG3 -0.23 0.17 -0.23 -0.04 2.56 2.23 1jtuB1 MET 141 HE3 -0.33 0.03 -0.08 -0.04 2.10 1.67 1jtuB1 ALA 142 H -0.06 0.61 0.32 -0.55 8.40 8.73 1jtuB1 ALA 142 HA 0.07 0.05 0.44 -0.75 4.34 4.15 1jtuB1 ALA 142 HB3 0.14 -0.03 0.20 -0.04 1.41 1.68 1jtuB1 LEU 143 H -0.10 0.15 -0.21 -0.55 8.37 7.66 1jtuB1 LEU 143 HA -0.00 0.11 0.56 -0.75 4.35 4.25 1jtuB1 LEU 143 HB2 -0.17 0.03 -0.32 -0.04 1.64 1.14 1jtuB1 LEU 143 HB3 -0.11 -0.09 -0.07 -0.04 1.64 1.33 1jtuB1 LEU 143 HG -0.03 0.04 -0.04 -0.04 1.64 1.57 1jtuB1 LEU 143 HD13 0.02 0.02 0.07 -0.04 0.93 0.99 1jtuB1 LEU 143 HD23 -0.53 -0.03 -0.06 -0.04 0.89 0.23 1jtuB1 ALA 144 H -0.01 0.12 0.04 -0.55 8.40 8.00 1jtuB1 ALA 144 HA -0.22 0.10 0.42 -0.75 4.34 3.90 1jtuB1 ALA 144 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 1jtuB1 PRO 145 HA -0.29 -0.05 0.34 -0.51 4.44 3.94 1jtuB1 PRO 145 HB2 0.39 -0.05 -0.13 -0.04 2.28 2.45 1jtuB1 PRO 145 HB3 0.03 0.07 -0.04 -0.04 2.02 2.04 1jtuB1 PRO 145 HG2 -0.12 0.28 0.00 -0.04 2.03 2.15 1jtuB1 PRO 145 HG3 -0.54 -0.04 0.11 -0.04 2.03 1.51 1jtuB1 PRO 145 HD2 -0.35 0.05 0.13 -0.04 3.68 3.47 1jtuB1 PRO 145 HD3 -0.35 0.17 0.22 -0.04 3.65 3.65 1jtuB1 CYS 146 H 0.32 0.05 0.13 -0.55 8.50 8.45 1jtuB1 CYS 146 HA 0.26 0.11 0.73 -0.75 4.58 4.93 1jtuB1 CYS 146 HB2 0.35 -0.08 0.18 -0.04 2.97 3.38 1jtuB1 CYS 146 HB3 0.31 0.12 0.08 -0.04 2.97 3.43 1jtuB1 HIS 147 H 0.02 0.10 0.09 -0.55 8.41 8.08 1jtuB1 HIS 147 HA 0.23 0.14 0.74 -0.75 4.63 4.97 1jtuB1 HIS 147 HB2 0.33 0.06 -0.01 -0.04 3.26 3.60 1jtuB1 HIS 147 HB3 0.35 0.01 0.03 -0.04 3.20 3.54 1jtuB1 HIS 147 HD2 0.30 -0.01 0.04 -0.04 6.97 7.26 1jtuB1 HIS 147 HE1 -1.26 0.01 -0.00 -0.04 7.75 6.46 1jtuB1 ALA 148 H 0.34 0.43 0.22 -0.55 8.40 8.84 1jtuB1 ALA 148 HA 0.53 0.21 1.00 -0.75 4.34 5.32 1jtuB1 ALA 148 HB3 0.47 0.02 -0.10 -0.04 1.41 1.75 1jtuB1 PHE 149 H 0.42 0.32 0.18 -0.55 8.34 8.71 1jtuB1 PHE 149 HA 0.12 0.21 1.01 -0.75 4.62 5.22 1jtuB1 PHE 149 HB2 0.09 -0.04 -0.30 -0.04 3.15 2.86 1jtuB1 PHE 149 HB3 0.08 -0.03 0.12 -0.04 3.06 3.19 1jtuB1 PHE 149 HD2 0.01 -0.05 -0.09 -0.04 7.28 7.10 1jtuB1 PHE 149 HE2 -0.07 0.01 -0.10 -0.04 7.38 7.17 1jtuB1 PHE 149 HZ -0.09 0.03 -0.09 -0.04 7.32 7.13 1jtuB1 PHE 150 H -0.54 0.58 0.32 -0.55 8.34 8.15 1jtuB1 PHE 150 HA -0.17 0.27 0.99 -0.75 4.62 4.95 1jtuB1 PHE 150 HB2 -0.37 0.10 0.03 -0.04 3.15 2.87 1jtuB1 PHE 150 HB3 -0.29 -0.12 0.01 -0.04 3.06 2.62 1jtuB1 PHE 150 HD2 -0.37 -0.04 -0.26 -0.04 7.28 6.57 1jtuB1 PHE 150 HE2 -0.05 0.00 -0.16 -0.04 7.38 7.13 1jtuB1 PHE 150 HZ -1.39 -0.01 -0.13 -0.04 7.32 5.75 1jtuB1 GLN 151 H -0.11 0.57 0.37 -0.55 8.47 8.75 1jtuB1 GLN 151 HA -0.29 0.27 1.13 -0.75 4.36 4.72 1jtuB1 GLN 151 HB2 -0.14 -0.07 -0.14 -0.04 2.15 1.76 1jtuB1 GLN 151 HB3 -0.05 -0.09 0.06 -0.04 2.02 1.90 1jtuB1 GLN 151 HG2 0.03 0.12 -0.30 -0.04 2.40 2.21 1jtuB1 GLN 151 HG3 -0.04 0.08 -0.11 -0.04 2.39 2.29 1jtuB1 GLN 151 HE21 0.04 -0.02 -0.02 -0.04 6.97 6.93 1jtuB1 GLN 151 HE22 0.05 -0.01 -0.16 -0.04 7.69 7.53 1jtuB1 PHE 152 H 0.04 0.75 0.35 -0.55 8.34 8.93 1jtuB1 PHE 152 HA 0.10 0.26 0.99 -0.75 4.62 5.21 1jtuB1 PHE 152 HB2 -0.01 -0.01 0.09 -0.04 3.15 3.18 1jtuB1 PHE 152 HB3 0.03 0.04 0.02 -0.04 3.06 3.11 1jtuB1 PHE 152 HD2 0.01 0.11 -0.09 -0.04 7.28 7.27 1jtuB1 PHE 152 HE2 0.07 -0.04 -0.17 -0.04 7.38 7.21 1jtuB1 PHE 152 HZ 0.13 -0.05 -0.17 -0.04 7.32 7.18 1jtuB1 TYR 153 H 0.33 0.55 0.32 -0.55 8.29 8.94 1jtuB1 TYR 153 HA 0.06 0.20 0.81 -0.75 4.56 4.87 1jtuB1 TYR 153 HB2 0.04 0.03 -0.28 -0.04 3.06 2.81 1jtuB1 TYR 153 HB3 0.06 -0.12 -0.06 -0.04 2.98 2.82 1jtuB1 TYR 153 HD2 0.03 -0.03 -0.13 -0.04 7.15 6.97 1jtuB1 TYR 153 HE2 0.01 -0.04 -0.09 -0.04 6.85 6.69 1jtuB1 VAL 154 H -0.42 0.32 0.24 -0.55 8.24 7.83 1jtuB1 VAL 154 HA -0.06 0.37 1.15 -0.75 4.13 4.84 1jtuB1 VAL 154 HB -0.15 0.14 0.08 -0.04 2.12 2.16 1jtuB1 VAL 154 HG13 -0.07 -0.02 -0.15 -0.04 0.97 0.70 1jtuB1 VAL 154 HG23 -0.04 0.00 -0.12 -0.04 0.95 0.75 1jtuB1 ALA 155 H -0.05 0.55 0.21 -0.55 8.40 8.56 1jtuB1 ALA 155 HA -0.10 0.03 0.55 -0.75 4.34 4.07 1jtuB1 ALA 155 HB3 0.01 0.04 -0.06 -0.04 1.41 1.36 1jtuB1 ASP 156 H -0.02 0.18 0.14 -0.55 8.40 8.14 1jtuB1 ASP 156 HA -0.00 0.05 0.36 -0.75 4.63 4.27 1jtuB1 ASP 156 HB2 0.02 0.12 0.02 -0.04 2.71 2.83 1jtuB1 ASP 156 HB3 0.01 0.03 0.19 -0.04 2.70 2.90 1jtuB1 GLY 157 H -0.02 0.04 -0.24 -0.55 8.43 7.67 1jtuB1 GLY 157 HA2 -0.02 0.06 0.29 -0.51 4.01 3.84 1jtuB1 GLY 157 HA3 -0.00 0.08 0.39 -0.51 4.01 3.97 1jtuB1 LYS 158 H 0.01 0.54 -0.48 -0.55 8.42 7.94 1jtuB1 LYS 158 HA 0.02 0.27 0.78 -0.75 4.32 4.63 1jtuB1 LYS 158 HB2 0.05 0.15 0.10 -0.04 1.87 2.13 1jtuB1 LYS 158 HB3 0.06 -0.14 -0.18 -0.04 1.79 1.48 1jtuB1 LYS 158 HG2 0.03 0.12 -0.16 -0.04 1.46 1.40 1jtuB1 LYS 158 HG3 0.03 0.08 -0.12 -0.04 1.46 1.41 1jtuB1 LYS 158 HD2 0.04 -0.00 -0.02 -0.04 1.69 1.67 1jtuB1 LYS 158 HD3 0.05 -0.13 -0.03 -0.04 1.68 1.53 1jtuB1 LYS 158 HE2 0.04 -0.08 -0.01 -0.04 2.99 2.90 1jtuB1 LYS 158 HE3 0.04 0.04 0.01 -0.04 2.99 3.04 1jtuB1 LEU 159 H 0.03 0.77 0.24 -0.55 8.37 8.87 1jtuB1 LEU 159 HA 0.07 0.24 0.98 -0.75 4.35 4.89 1jtuB1 LEU 159 HB2 -0.01 0.04 -0.03 -0.04 1.64 1.60 1jtuB1 LEU 159 HB3 0.01 -0.00 0.13 -0.04 1.64 1.73 1jtuB1 LEU 159 HG 0.15 -0.06 -0.27 -0.04 1.64 1.42 1jtuB1 LEU 159 HD13 0.03 0.03 -0.03 -0.04 0.93 0.91 1jtuB1 LEU 159 HD23 -0.13 0.02 -0.17 -0.04 0.89 0.58 1jtuB1 SER 160 H 0.21 0.76 0.41 -0.55 8.46 9.29 1jtuB1 SER 160 HA 0.17 0.19 0.99 -0.75 4.49 5.09 1jtuB1 SER 160 HB2 0.27 0.05 0.07 -0.04 3.95 4.29 1jtuB1 SER 160 HB3 0.12 0.00 0.12 -0.04 3.93 4.13 1jtuB1 CYS 161 H 0.19 0.54 0.39 -0.55 8.50 9.07 1jtuB1 CYS 161 HA 0.04 0.38 0.93 -0.75 4.58 5.18 1jtuB1 CYS 161 HB2 0.23 0.08 -0.20 -0.04 2.97 3.03 1jtuB1 CYS 161 HB3 0.28 -0.07 0.03 -0.04 2.97 3.16 1jtuB1 GLN 162 H -0.05 0.62 0.36 -0.55 8.47 8.85 1jtuB1 GLN 162 HA -0.14 0.31 1.18 -0.75 4.36 4.96 1jtuB1 GLN 162 HB2 -0.08 -0.03 0.00 -0.04 2.15 2.00 1jtuB1 GLN 162 HB3 -0.05 -0.02 0.12 -0.04 2.02 2.02 1jtuB1 GLN 162 HG2 -0.07 -0.03 -0.30 -0.04 2.40 1.97 1jtuB1 GLN 162 HG3 -0.15 0.11 -0.01 -0.04 2.39 2.30 1jtuB1 GLN 162 HE21 -0.09 -0.01 -0.11 -0.04 6.97 6.73 1jtuB1 GLN 162 HE22 -0.12 0.01 -0.16 -0.04 7.69 7.38 1jtuB1 LEU 163 H -0.23 0.65 0.42 -0.55 8.37 8.66 1jtuB1 LEU 163 HA -0.05 0.19 1.06 -0.75 4.35 4.80 1jtuB1 LEU 163 HB2 -0.10 0.01 -0.04 -0.04 1.64 1.47 1jtuB1 LEU 163 HB3 -0.17 -0.07 0.11 -0.04 1.64 1.46 1jtuB1 LEU 163 HG -1.16 0.01 -0.10 -0.04 1.64 0.35 1jtuB1 LEU 163 HD13 0.14 -0.02 -0.15 -0.04 0.93 0.86 1jtuB1 LEU 163 HD23 0.01 -0.04 -0.27 -0.04 0.89 0.54 1jtuB1 TYR 164 H 0.13 0.75 0.38 -0.55 8.29 9.00 1jtuB1 TYR 164 HA -0.29 0.26 1.04 -0.75 4.56 4.82 1jtuB1 TYR 164 HB2 -0.01 0.05 0.03 -0.04 3.06 3.09 1jtuB1 TYR 164 HB3 0.07 -0.12 0.24 -0.04 2.98 3.13 1jtuB1 TYR 164 HD2 -0.16 -0.05 -0.14 -0.04 7.15 6.76 1jtuB1 TYR 164 HE2 -0.20 -0.01 -0.13 -0.04 6.85 6.46 1jtuB1 GLN 165 H -0.97 0.85 0.30 -0.55 8.47 8.09 1jtuB1 GLN 165 HA -0.01 0.21 1.08 -0.75 4.36 4.88 1jtuB1 GLN 165 HB2 -0.04 -0.03 -0.09 -0.04 2.15 1.95 1jtuB1 GLN 165 HB3 -0.44 0.02 0.08 -0.04 2.02 1.64 1jtuB1 GLN 165 HG2 0.26 -0.07 -0.41 -0.04 2.40 2.14 1jtuB1 GLN 165 HG3 0.23 0.09 -0.24 -0.04 2.39 2.43 1jtuB1 GLN 165 HE21 0.41 -0.05 -0.09 -0.04 6.97 7.20 1jtuB1 GLN 165 HE22 0.37 0.11 -0.05 -0.04 7.69 8.08 1jtuB1 ARG 166 H 0.03 0.43 0.24 -0.55 8.46 8.60 1jtuB1 ARG 166 HA -0.09 0.02 0.54 -0.75 4.34 4.05 1jtuB1 ARG 166 HB2 0.04 -0.01 0.10 -0.04 1.90 1.98 1jtuB1 ARG 166 HB3 0.06 0.01 0.10 -0.04 1.80 1.93 1jtuB1 ARG 166 HG2 0.09 0.07 0.12 -0.04 1.67 1.91 1jtuB1 ARG 166 HG3 0.14 -0.11 0.21 -0.04 1.67 1.87 1jtuB1 ARG 166 HD2 0.12 -0.08 -0.10 -0.04 3.22 3.11 1jtuB1 ARG 166 HD3 -0.08 -0.03 -0.01 -0.04 3.22 3.06 1jtuB1 SER 167 H 0.13 0.25 -0.05 -0.55 8.46 8.25 1jtuB1 SER 167 HA 0.23 0.27 0.90 -0.75 4.49 5.13 1jtuB1 SER 167 HB2 0.19 0.04 -0.12 -0.04 3.95 4.03 1jtuB1 SER 167 HB3 0.23 -0.02 0.07 -0.04 3.93 4.17 1jtuB1 CYS 168 H 0.15 0.67 0.22 -0.55 8.50 9.00 1jtuB1 CYS 168 HA 0.15 0.10 0.92 -0.75 4.58 5.00 1jtuB1 CYS 168 HB2 0.45 0.06 -0.32 -0.04 2.97 3.12 1jtuB1 CYS 168 HB3 0.24 0.02 -0.05 -0.04 2.97 3.14 1jtuB1 ASP 169 H 0.08 0.19 0.08 -0.55 8.40 8.19 1jtuB1 ASP 169 HA -0.15 0.17 0.64 -0.75 4.63 4.53 1jtuB1 ASP 169 HB2 0.33 0.12 0.13 -0.04 2.71 3.25 1jtuB1 ASP 169 HB3 0.16 -0.13 0.30 -0.04 2.70 2.99 1jtuB1 VAL 170 H -0.13 0.90 0.33 -0.55 8.24 8.79 1jtuB1 VAL 170 HA -0.03 -0.04 0.22 -0.75 4.13 3.53 1jtuB1 VAL 170 HB -0.02 -0.02 0.08 -0.04 2.12 2.12 1jtuB1 VAL 170 HG13 -0.24 0.01 -0.18 -0.04 0.97 0.52 1jtuB1 VAL 170 HG23 -0.13 0.06 -0.05 -0.04 0.95 0.78 1jtuB1 PHE 171 H 0.28 -0.02 -0.14 -0.55 8.34 7.92 1jtuB1 PHE 171 HA 0.12 0.22 0.54 -0.75 4.62 4.75 1jtuB1 PHE 171 HB2 0.04 0.00 0.03 -0.04 3.15 3.18 1jtuB1 PHE 171 HB3 0.04 -0.12 0.07 -0.04 3.06 3.01 1jtuB1 PHE 171 HD2 -0.16 -0.04 -0.26 -0.04 7.28 6.78 1jtuB1 PHE 171 HE2 -0.08 0.10 -0.18 -0.04 7.38 7.17 1jtuB1 PHE 171 HZ -0.05 0.06 -0.12 -0.04 7.32 7.18 1jtuB1 LEU 172 H 0.28 -0.07 -0.04 -0.55 8.37 7.99 1jtuB1 LEU 172 HA -0.10 0.27 0.78 -0.75 4.35 4.55 1jtuB1 LEU 172 HB2 0.16 -0.14 0.17 -0.04 1.64 1.79 1jtuB1 LEU 172 HB3 -0.05 0.03 -0.00 -0.04 1.64 1.58 1jtuB1 LEU 172 HG 0.25 -0.07 -0.06 -0.04 1.64 1.72 1jtuB1 LEU 172 HD13 0.15 0.03 -0.09 -0.04 0.93 0.98 1jtuB1 LEU 172 HD23 0.09 0.05 -0.06 -0.04 0.89 0.94 1jtuB1 GLY 173 H 0.06 0.05 0.12 -0.55 8.43 8.12 1jtuB1 GLY 173 HA2 -0.11 0.07 0.46 -0.51 4.01 3.93 1jtuB1 GLY 173 HA3 0.05 -0.04 0.34 -0.51 4.01 3.85 1jtuB1 LEU 174 H 0.04 0.48 -0.10 -0.55 8.37 8.24 1jtuB1 LEU 174 HA 0.01 -0.08 0.23 -0.75 4.35 3.76 1jtuB1 LEU 174 HB2 -0.04 -0.09 -0.07 -0.04 1.64 1.40 1jtuB1 LEU 174 HB3 0.15 0.31 0.03 -0.04 1.64 2.09 1jtuB1 LEU 174 HG -0.22 0.01 -0.15 -0.04 1.64 1.24 1jtuB1 LEU 174 HD13 -0.80 -0.04 -0.06 -0.04 0.93 -0.00 1jtuB1 LEU 174 HD23 -0.42 0.01 -0.10 -0.04 0.89 0.33 1jtuB1 PRO 175 HA -0.27 0.04 0.45 -0.51 4.44 4.15 1jtuB1 PRO 175 HB2 0.09 0.04 0.01 -0.04 2.28 2.38 1jtuB1 PRO 175 HB3 -0.22 -0.01 0.04 -0.04 2.02 1.79 1jtuB1 PRO 175 HG2 -0.29 0.22 0.00 -0.04 2.03 1.92 1jtuB1 PRO 175 HG3 -0.65 -0.02 -0.02 -0.04 2.03 1.30 1jtuB1 PRO 175 HD2 -0.09 0.22 -0.64 -0.04 3.68 3.13 1jtuB1 PRO 175 HD3 0.01 0.26 -0.14 -0.04 3.65 3.73 1jtuB1 PHE 176 H 0.29 0.33 -0.13 -0.55 8.34 8.27 1jtuB1 PHE 176 HA -0.09 0.04 0.44 -0.75 4.62 4.25 1jtuB1 PHE 176 HB2 -0.02 0.10 0.18 -0.04 3.15 3.38 1jtuB1 PHE 176 HB3 -0.02 -0.06 -0.03 -0.04 3.06 2.91 1jtuB1 PHE 176 HD2 -0.06 -0.06 -0.05 -0.04 7.28 7.07 1jtuB1 PHE 176 HE2 -0.01 -0.03 -0.00 -0.04 7.38 7.30 1jtuB1 PHE 176 HZ 0.04 -0.08 0.07 -0.04 7.32 7.32 1jtuB1 ASN 177 H 0.15 0.62 -0.05 -0.55 8.53 8.70 1jtuB1 ASN 177 HA 0.08 -0.01 0.34 -0.75 4.76 4.41 1jtuB1 ASN 177 HB2 0.19 0.08 0.03 -0.04 2.88 3.14 1jtuB1 ASN 177 HB3 0.34 -0.04 -0.07 -0.04 2.79 2.98 1jtuB1 ASN 177 HD21 0.31 -0.03 -0.02 -0.04 7.03 7.25 1jtuB1 ASN 177 HD22 0.15 -0.01 -0.05 -0.04 7.74 7.78 1jtuB1 ILE 178 H -0.02 0.56 -0.17 -0.55 8.25 8.07 1jtuB1 ILE 178 HA 0.19 -0.03 0.33 -0.75 4.18 3.91 1jtuB1 ILE 178 HB -0.26 0.13 0.17 -0.04 1.89 1.88 1jtuB1 ILE 178 HG12 -0.13 -0.10 0.00 -0.04 1.49 1.22 1jtuB1 ILE 178 HG13 -0.21 0.29 0.13 -0.04 1.21 1.38 1jtuB1 ILE 178 HG23 -0.53 -0.01 -0.10 -0.04 0.93 0.25 1jtuB1 ILE 178 HD13 -0.30 -0.02 -0.06 -0.04 0.88 0.46 1jtuB1 ALA 179 H -0.23 0.47 -0.12 -0.55 8.40 7.97 1jtuB1 ALA 179 HA -0.67 0.01 0.30 -0.75 4.34 3.23 1jtuB1 ALA 179 HB3 -0.24 0.02 0.03 -0.04 1.41 1.18 1jtuB1 SER 180 H -0.15 0.62 -0.23 -0.55 8.46 8.15 1jtuB1 SER 180 HA -0.16 0.01 0.36 -0.75 4.49 3.94 1jtuB1 SER 180 HB2 -0.10 0.06 0.09 -0.04 3.95 3.96 1jtuB1 SER 180 HB3 -0.23 0.10 0.14 -0.04 3.93 3.90 1jtuB1 TYR 181 H -0.19 0.55 -0.11 -0.55 8.29 7.99 1jtuB1 TYR 181 HA -0.24 0.02 0.53 -0.75 4.56 4.12 1jtuB1 TYR 181 HB2 -0.64 0.13 0.09 -0.04 3.06 2.60 1jtuB1 TYR 181 HB3 -0.64 -0.01 -0.09 -0.04 2.98 2.21 1jtuB1 TYR 181 HD2 -0.30 0.10 -0.05 -0.04 7.15 6.86 1jtuB1 TYR 181 HE2 -1.08 -0.03 -0.09 -0.04 6.85 5.61 1jtuB1 ALA 182 H -0.54 0.60 -0.04 -0.55 8.40 7.86 1jtuB1 ALA 182 HA -0.29 0.01 0.35 -0.75 4.34 3.65 1jtuB1 ALA 182 HB3 -0.57 0.03 0.07 -0.04 1.41 0.90 1jtuB1 LEU 183 H -0.10 0.50 -0.47 -0.55 8.37 7.76 1jtuB1 LEU 183 HA 0.26 -0.00 0.35 -0.75 4.35 4.20 1jtuB1 LEU 183 HB2 0.04 0.31 0.14 -0.04 1.64 2.09 1jtuB1 LEU 183 HB3 -0.12 0.04 0.02 -0.04 1.64 1.54 1jtuB1 LEU 183 HG -0.14 -0.04 -0.03 -0.04 1.64 1.39 1jtuB1 LEU 183 HD13 -0.23 -0.01 -0.11 -0.04 0.93 0.54 1jtuB1 LEU 183 HD23 -0.68 -0.02 -0.08 -0.04 0.89 0.07 1jtuB1 LEU 184 H -0.09 0.39 -0.08 -0.55 8.37 8.04 1jtuB1 LEU 184 HA -0.04 -0.01 0.36 -0.75 4.35 3.91 1jtuB1 LEU 184 HB2 -0.07 0.00 0.11 -0.04 1.64 1.64 1jtuB1 LEU 184 HB3 -0.03 0.11 0.17 -0.04 1.64 1.86 1jtuB1 LEU 184 HG 0.20 0.01 -0.31 -0.04 1.64 1.51 1jtuB1 LEU 184 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.87 1jtuB1 LEU 184 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.75 1jtuB1 VAL 185 H 0.04 0.69 -0.18 -0.55 8.24 8.24 1jtuB1 VAL 185 HA 0.16 -0.01 0.28 -0.75 4.13 3.80 1jtuB1 VAL 185 HB 0.03 0.16 0.08 -0.04 2.12 2.35 1jtuB1 VAL 185 HG13 0.06 -0.02 -0.13 -0.04 0.97 0.84 1jtuB1 VAL 185 HG23 0.16 0.05 -0.07 -0.04 0.95 1.04 1jtuB1 HIS 186 H 0.19 0.44 -0.31 -0.55 8.41 8.19 1jtuB1 HIS 186 HA 0.06 0.02 0.44 -0.75 4.63 4.39 1jtuB1 HIS 186 HB2 0.09 0.17 0.18 -0.04 3.26 3.66 1jtuB1 HIS 186 HB3 0.08 -0.04 -0.03 -0.04 3.20 3.17 1jtuB1 HIS 186 HD2 0.23 0.22 -0.02 -0.04 6.97 7.37 1jtuB1 HIS 186 HE1 0.07 0.04 0.03 -0.04 7.75 7.85 1jtuB1 MET 187 H 0.06 0.44 -0.13 -0.55 8.47 8.30 1jtuB1 MET 187 HA 0.02 0.03 0.43 -0.75 4.52 4.25 1jtuB1 MET 187 HB2 -0.13 0.10 0.16 -0.04 2.15 2.24 1jtuB1 MET 187 HB3 -0.39 -0.05 -0.02 -0.04 2.03 1.53 1jtuB1 MET 187 HG2 -0.43 -0.03 -0.02 -0.04 2.63 2.11 1jtuB1 MET 187 HG3 -0.01 0.11 -0.02 -0.04 2.56 2.60 1jtuB1 MET 187 HE3 -0.19 0.02 -0.26 -0.04 2.10 1.63 1jtuB1 MET 188 H -0.04 0.67 -0.10 -0.55 8.47 8.46 1jtuB1 MET 188 HA -0.13 -0.02 0.37 -0.75 4.52 4.00 1jtuB1 MET 188 HB2 -0.14 0.10 0.06 -0.04 2.15 2.12 1jtuB1 MET 188 HB3 -0.34 -0.01 -0.12 -0.04 2.03 1.53 1jtuB1 MET 188 HG2 -0.10 0.06 -0.06 -0.04 2.63 2.48 1jtuB1 MET 188 HG3 -0.38 -0.05 -0.14 -0.04 2.56 1.94 1jtuB1 MET 188 HE3 -0.28 -0.01 -0.11 -0.04 2.10 1.66 1jtuB1 ALA 189 H -0.03 0.57 -0.20 -0.55 8.40 8.18 1jtuB1 ALA 189 HA -0.05 0.01 0.27 -0.75 4.34 3.82 1jtuB1 ALA 189 HB3 -0.03 0.08 -0.04 -0.04 1.41 1.38 1jtuB1 GLN 190 H 0.04 0.47 -0.22 -0.55 8.47 8.21 1jtuB1 GLN 190 HA 0.03 0.03 0.43 -0.75 4.36 4.10 1jtuB1 GLN 190 HB2 0.10 0.08 0.16 -0.04 2.15 2.45 1jtuB1 GLN 190 HB3 0.14 0.04 0.08 -0.04 2.02 2.25 1jtuB1 GLN 190 HG2 0.04 -0.02 -0.04 -0.04 2.40 2.33 1jtuB1 GLN 190 HG3 0.04 -0.03 0.08 -0.04 2.39 2.43 1jtuB1 GLN 190 HE21 -0.01 0.14 0.07 -0.04 6.97 7.13 1jtuB1 GLN 190 HE22 0.03 -0.06 0.04 -0.04 7.69 7.66 1jtuB1 GLN 191 H 0.03 0.42 -0.24 -0.55 8.47 8.13 1jtuB1 GLN 191 HA 0.02 0.07 0.45 -0.75 4.36 4.15 1jtuB1 GLN 191 HB2 -0.03 0.10 0.05 -0.04 2.15 2.23 1jtuB1 GLN 191 HB3 -0.01 -0.09 0.06 -0.04 2.02 1.93 1jtuB1 GLN 191 HG2 0.15 0.19 -0.02 -0.04 2.40 2.68 1jtuB1 GLN 191 HG3 0.06 -0.20 -0.11 -0.04 2.39 2.10 1jtuB1 GLN 191 HE21 -0.03 0.34 -0.20 -0.04 6.97 7.04 1jtuB1 GLN 191 HE22 0.19 -0.02 -0.18 -0.04 7.69 7.65 1jtuB1 CYS 192 H -0.02 0.32 -0.71 -0.55 8.50 7.54 1jtuB1 CYS 192 HA -0.03 0.15 0.81 -0.75 4.58 4.75 1jtuB1 CYS 192 HB2 -0.06 0.04 -0.02 -0.04 2.97 2.88 1jtuB1 CYS 192 HB3 -0.05 0.00 0.04 -0.04 2.97 2.92 1jtuB1 ASP 193 H -0.01 0.27 -0.16 -0.55 8.40 7.95 1jtuB1 ASP 193 HA -0.00 0.01 0.37 -0.75 4.63 4.25 1jtuB1 ASP 193 HB2 -0.01 0.04 -0.11 -0.04 2.71 2.59 1jtuB1 ASP 193 HB3 -0.01 -0.07 0.18 -0.04 2.70 2.76 1jtuB1 LEU 194 H -0.01 0.50 -0.06 -0.55 8.37 8.26 1jtuB1 LEU 194 HA -0.01 0.13 0.87 -0.75 4.35 4.59 1jtuB1 LEU 194 HB2 -0.03 -0.10 -0.05 -0.04 1.64 1.42 1jtuB1 LEU 194 HB3 -0.02 -0.00 0.00 -0.04 1.64 1.58 1jtuB1 LEU 194 HG -0.03 0.52 -0.22 -0.04 1.64 1.87 1jtuB1 LEU 194 HD13 -0.05 -0.03 -0.11 -0.04 0.93 0.70 1jtuB1 LEU 194 HD23 -0.03 -0.04 -0.02 -0.04 0.89 0.76 1jtuB1 GLU 195 H -0.00 0.63 0.36 -0.55 8.60 9.04 1jtuB1 GLU 195 HA 0.00 0.10 0.73 -0.75 4.29 4.37 1jtuB1 GLU 195 HB2 0.01 0.08 0.12 -0.04 2.09 2.25 1jtuB1 GLU 195 HB3 0.01 0.05 -0.03 -0.04 1.99 1.98 1jtuB1 GLU 195 HG2 0.02 -0.03 0.10 -0.04 2.34 2.39 1jtuB1 GLU 195 HG3 0.02 0.01 0.01 -0.04 2.34 2.34 1jtuB1 VAL 196 H -0.03 0.11 0.17 -0.55 8.24 7.94 1jtuB1 VAL 196 HA -0.06 0.14 0.54 -0.75 4.13 4.01 1jtuB1 VAL 196 HB -0.20 0.00 0.01 -0.04 2.12 1.89 1jtuB1 VAL 196 HG13 -0.66 0.02 0.00 -0.04 0.97 0.29 1jtuB1 VAL 196 HG23 -0.01 -0.00 -0.11 -0.04 0.95 0.78 1jtuB1 GLY 197 H 0.04 0.52 0.12 -0.55 8.43 8.56 1jtuB1 GLY 197 HA2 0.06 0.17 0.80 -0.51 4.01 4.53 1jtuB1 GLY 197 HA3 0.08 -0.03 0.13 -0.51 4.01 3.69 1jtuB1 ASP 198 H 0.11 0.13 0.11 -0.55 8.40 8.20 1jtuB1 ASP 198 HA 0.13 0.21 1.02 -0.75 4.63 5.24 1jtuB1 ASP 198 HB2 0.06 -0.01 0.04 -0.04 2.71 2.75 1jtuB1 ASP 198 HB3 0.06 -0.00 -0.13 -0.04 2.70 2.58 1jtuB1 PHE 199 H 0.28 0.63 0.34 -0.55 8.34 9.03 1jtuB1 PHE 199 HA 0.08 0.28 1.08 -0.75 4.62 5.31 1jtuB1 PHE 199 HB2 0.08 0.03 0.06 -0.04 3.15 3.28 1jtuB1 PHE 199 HB3 0.17 -0.01 0.25 -0.04 3.06 3.43 1jtuB1 PHE 199 HD2 -0.01 0.07 0.00 -0.04 7.28 7.29 1jtuB1 PHE 199 HE2 -0.06 -0.06 -0.12 -0.04 7.38 7.11 1jtuB1 PHE 199 HZ 0.14 -0.06 -0.11 -0.04 7.32 7.25 1jtuB1 VAL 200 H -0.14 0.77 0.34 -0.55 8.24 8.66 1jtuB1 VAL 200 HA -0.17 0.23 1.11 -0.75 4.13 4.55 1jtuB1 VAL 200 HB -0.14 -0.06 0.15 -0.04 2.12 2.02 1jtuB1 VAL 200 HG13 -0.13 0.01 -0.15 -0.04 0.97 0.66 1jtuB1 VAL 200 HG23 -0.07 -0.00 -0.16 -0.04 0.95 0.67 1jtuB1 TRP 201 H -0.02 0.75 0.39 -0.55 7.97 8.54 1jtuB1 TRP 201 HA -0.35 0.11 0.98 -0.75 4.62 4.60 1jtuB1 TRP 201 HB2 -0.23 0.01 -0.01 -0.04 3.23 2.97 1jtuB1 TRP 201 HB3 0.02 -0.06 0.14 -0.04 3.23 3.29 1jtuB1 TRP 201 HD1 0.14 0.00 -0.10 -0.04 7.22 7.22 1jtuB1 TRP 201 HE1 0.09 -0.06 -0.14 -0.04 10.20 10.04 1jtuB1 TRP 201 HE3 0.03 -0.10 -0.31 -0.04 7.59 7.18 1jtuB1 TRP 201 HZ2 0.01 -0.06 -0.19 -0.04 7.44 7.16 1jtuB1 TRP 201 HZ3 0.13 0.00 -0.21 -0.04 7.13 7.01 1jtuB1 TRP 201 HH2 -0.02 -0.02 -0.18 -0.04 7.19 6.92 1jtuB1 THR 202 H -0.84 0.61 0.37 -0.55 8.28 7.87 1jtuB1 THR 202 HA -0.40 0.29 1.14 -0.75 4.39 4.66 1jtuB1 THR 202 HB -0.32 0.05 0.19 -0.04 4.32 4.20 1jtuB1 THR 202 HG23 -0.22 -0.01 -0.10 -0.04 1.22 0.85 1jtuB1 GLY 203 H -0.55 0.61 0.35 -0.55 8.43 8.30 1jtuB1 GLY 203 HA2 -1.02 0.28 1.10 -0.51 4.01 3.86 1jtuB1 GLY 203 HA3 -0.62 -0.04 0.21 -0.51 4.01 3.05 1jtuB1 GLY 204 H -0.34 0.68 0.20 -0.55 8.43 8.42 1jtuB1 GLY 204 HA2 -0.37 0.08 0.75 -0.51 4.01 3.96 1jtuB1 GLY 204 HA3 0.01 0.06 0.50 -0.51 4.01 4.06 1jtuB1 ASP 205 H 0.20 0.71 0.29 -0.55 8.40 9.05 1jtuB1 ASP 205 HA 0.33 0.22 0.69 -0.75 4.63 5.11 1jtuB1 ASP 205 HB2 0.20 0.02 0.16 -0.04 2.71 3.04 1jtuB1 ASP 205 HB3 0.22 -0.06 0.33 -0.04 2.70 3.15 1jtuB1 THR 206 H 0.17 0.72 0.29 -0.55 8.28 8.91 1jtuB1 THR 206 HA 0.05 0.02 0.76 -0.75 4.39 4.46 1jtuB1 THR 206 HB 0.07 0.03 0.08 -0.04 4.32 4.46 1jtuB1 THR 206 HG23 0.01 -0.01 -0.15 -0.04 1.22 1.03 1jtuB1 HIS 207 H -0.54 0.66 0.42 -0.55 8.41 8.40 1jtuB1 HIS 207 HA -0.04 0.40 1.25 -0.75 4.63 5.49 1jtuB1 HIS 207 HB2 -0.22 -0.11 -0.07 -0.04 3.26 2.83 1jtuB1 HIS 207 HB3 -0.07 0.03 -0.26 -0.04 3.20 2.86 1jtuB1 HIS 207 HD2 -0.67 -0.10 -0.20 -0.04 6.97 5.95 1jtuB1 HIS 207 HE1 0.09 -0.07 -0.04 -0.04 7.75 7.68 1jtuB1 LEU 208 H 0.01 0.60 0.34 -0.55 8.37 8.78 1jtuB1 LEU 208 HA 0.08 -0.06 0.84 -0.75 4.35 4.46 1jtuB1 LEU 208 HB2 -0.01 0.06 -0.05 -0.04 1.64 1.60 1jtuB1 LEU 208 HB3 0.00 0.04 0.11 -0.04 1.64 1.75 1jtuB1 LEU 208 HG 0.05 0.01 -0.10 -0.04 1.64 1.56 1jtuB1 LEU 208 HD13 0.12 -0.03 0.00 -0.04 0.93 0.98 1jtuB1 LEU 208 HD23 -0.04 0.03 -0.06 -0.04 0.89 0.77 1jtuB1 TYR 209 H 0.17 0.06 0.12 -0.55 8.29 8.08 1jtuB1 TYR 209 HA -0.03 0.18 0.65 -0.75 4.56 4.62 1jtuB1 TYR 209 HB2 -0.71 -0.00 0.09 -0.04 3.06 2.40 1jtuB1 TYR 209 HB3 -0.32 -0.02 -0.01 -0.04 2.98 2.60 1jtuB1 TYR 209 HD2 0.02 0.07 0.02 -0.04 7.15 7.22 1jtuB1 TYR 209 HE2 0.12 -0.07 -0.03 -0.04 6.85 6.82 1jtuB1 SER 210 H 0.09 0.60 0.18 -0.55 8.46 8.78 1jtuB1 SER 210 HA 0.02 0.07 0.34 -0.75 4.49 4.17 1jtuB1 SER 210 HB2 0.04 0.17 0.13 -0.04 3.95 4.24 1jtuB1 SER 210 HB3 0.02 -0.01 -0.00 -0.04 3.93 3.90 1jtuB1 ASN 211 H -0.05 0.08 -0.32 -0.55 8.53 7.69 1jtuB1 ASN 211 HA 0.00 0.19 0.79 -0.75 4.76 4.99 1jtuB1 ASN 211 HB2 -0.01 0.03 0.20 -0.04 2.88 3.06 1jtuB1 ASN 211 HB3 -0.02 0.05 0.05 -0.04 2.79 2.83 1jtuB1 ASN 211 HD21 -0.11 -0.00 -0.10 -0.04 7.03 6.77 1jtuB1 ASN 211 HD22 -0.03 0.02 0.03 -0.04 7.74 7.72 1jtuB1 HIS 212 H 0.04 0.34 -0.45 -0.55 8.41 7.79 1jtuB1 HIS 212 HA -0.23 0.19 0.81 -0.75 4.63 4.64 1jtuB1 HIS 212 HB2 -0.02 0.20 0.02 -0.04 3.26 3.42 1jtuB1 HIS 212 HB3 -0.27 -0.04 0.06 -0.04 3.20 2.91 1jtuB1 HIS 212 HD2 -0.14 0.40 -0.07 -0.04 6.97 7.12 1jtuB1 HIS 212 HE1 0.20 -0.12 0.03 -0.04 7.75 7.81 1jtuB1 MET 213 H 0.02 0.23 0.04 -0.55 8.47 8.21 1jtuB1 MET 213 HA -0.11 0.07 0.34 -0.75 4.52 4.07 1jtuB1 MET 213 HB2 0.04 -0.02 0.15 -0.04 2.15 2.28 1jtuB1 MET 213 HB3 0.09 0.04 0.01 -0.04 2.03 2.13 1jtuB1 MET 213 HG2 0.02 0.13 0.18 -0.04 2.63 2.92 1jtuB1 MET 213 HG3 0.04 0.04 0.09 -0.04 2.56 2.68 1jtuB1 MET 213 HE3 -0.00 -0.03 -0.17 -0.04 2.10 1.86 1jtuB1 ASP 214 H 0.02 0.11 -0.20 -0.55 8.40 7.79 1jtuB1 ASP 214 HA 0.13 0.09 0.39 -0.75 4.63 4.50 1jtuB1 ASP 214 HB2 -0.00 -0.02 0.03 -0.04 2.71 2.68 1jtuB1 ASP 214 HB3 0.03 0.06 -0.03 -0.04 2.70 2.72 1jtuB1 GLN 215 H -0.11 0.07 -0.22 -0.55 8.47 7.67 1jtuB1 GLN 215 HA -0.02 0.07 0.35 -0.75 4.36 4.01 1jtuB1 GLN 215 HB2 -0.66 0.01 0.09 -0.04 2.15 1.55 1jtuB1 GLN 215 HB3 -0.50 0.03 -0.07 -0.04 2.02 1.44 1jtuB1 GLN 215 HG2 -0.29 0.09 -0.14 -0.04 2.40 2.02 1jtuB1 GLN 215 HG3 -0.09 -0.01 0.00 -0.04 2.39 2.25 1jtuB1 GLN 215 HE21 -0.05 -0.03 0.10 -0.04 6.97 6.95 1jtuB1 GLN 215 HE22 -0.08 0.38 0.26 -0.04 7.69 8.21 1jtuB1 THR 216 H -0.12 0.61 -0.22 -0.55 8.28 8.01 1jtuB1 THR 216 HA 0.17 0.02 0.39 -0.75 4.39 4.21 1jtuB1 THR 216 HB -0.17 0.11 0.12 -0.04 4.32 4.34 1jtuB1 THR 216 HG23 -0.14 0.00 -0.20 -0.04 1.22 0.83 1jtuB1 HIS 217 H -0.11 0.63 0.02 -0.55 8.41 8.40 1jtuB1 HIS 217 HA 0.02 -0.00 0.36 -0.75 4.63 4.26 1jtuB1 HIS 217 HB2 0.01 0.09 0.17 -0.04 3.26 3.50 1jtuB1 HIS 217 HB3 0.02 -0.02 0.00 -0.04 3.20 3.15 1jtuB1 HIS 217 HD2 0.01 -0.09 -0.19 -0.04 6.97 6.66 1jtuB1 HIS 217 HE1 0.01 0.01 -0.01 -0.04 7.75 7.71 1jtuB1 LEU 218 H 0.11 0.48 -0.30 -0.55 8.37 8.12 1jtuB1 LEU 218 HA 0.08 0.00 0.38 -0.75 4.35 4.06 1jtuB1 LEU 218 HB2 0.07 -0.06 0.07 -0.04 1.64 1.68 1jtuB1 LEU 218 HB3 0.08 0.12 0.13 -0.04 1.64 1.93 1jtuB1 LEU 218 HG 0.08 0.08 -0.23 -0.04 1.64 1.52 1jtuB1 LEU 218 HD13 0.06 -0.02 0.04 -0.04 0.93 0.97 1jtuB1 LEU 218 HD23 0.06 -0.03 -0.03 -0.04 0.89 0.85 1jtuB1 GLN 219 H 0.11 0.40 -0.21 -0.55 8.47 8.23 1jtuB1 GLN 219 HA 0.05 0.12 0.52 -0.75 4.36 4.30 1jtuB1 GLN 219 HB2 0.19 0.07 0.13 -0.04 2.15 2.51 1jtuB1 GLN 219 HB3 0.12 -0.02 0.06 -0.04 2.02 2.13 1jtuB1 GLN 219 HG2 0.04 -0.07 -0.02 -0.04 2.40 2.31 1jtuB1 GLN 219 HG3 0.04 0.25 0.02 -0.04 2.39 2.65 1jtuB1 GLN 219 HE21 0.05 -0.04 -0.13 -0.04 6.97 6.80 1jtuB1 GLN 219 HE22 0.06 -0.09 -0.16 -0.04 7.69 7.47 1jtuB1 LEU 220 H 0.07 0.51 -0.07 -0.55 8.37 8.32 1jtuB1 LEU 220 HA 0.02 0.02 0.47 -0.75 4.35 4.10 1jtuB1 LEU 220 HB2 0.07 0.07 0.10 -0.04 1.64 1.84 1jtuB1 LEU 220 HB3 0.05 -0.02 -0.02 -0.04 1.64 1.61 1jtuB1 LEU 220 HG 0.00 -0.01 0.04 -0.04 1.64 1.64 1jtuB1 LEU 220 HD13 -0.02 0.00 -0.09 -0.04 0.93 0.78 1jtuB1 LEU 220 HD23 0.00 -0.03 -0.10 -0.04 0.89 0.72 1jtuB1 SER 221 H 0.05 0.31 -0.46 -0.55 8.46 7.82 1jtuB1 SER 221 HA 0.03 0.11 0.70 -0.75 4.49 4.58 1jtuB1 SER 221 HB2 0.04 -0.09 0.16 -0.04 3.95 4.02 1jtuB1 SER 221 HB3 0.05 -0.03 0.05 -0.04 3.93 3.95 1jtuB1 ARG 222 H 0.00 0.38 -0.41 -0.55 8.46 7.88 1jtuB1 ARG 222 HA 0.07 0.08 0.87 -0.75 4.34 4.61 1jtuB1 ARG 222 HB2 -0.33 -0.02 0.02 -0.04 1.90 1.54 1jtuB1 ARG 222 HB3 -0.15 -0.07 0.11 -0.04 1.80 1.65 1jtuB1 ARG 222 HG2 0.03 -0.13 -0.14 -0.04 1.67 1.39 1jtuB1 ARG 222 HG3 -0.03 0.05 0.23 -0.04 1.67 1.88 1jtuB1 ARG 222 HD2 0.18 -0.10 0.00 -0.04 3.22 3.26 1jtuB1 ARG 222 HD3 0.08 0.06 -0.02 -0.04 3.22 3.29 1jtuB1 GLU 223 H 0.13 0.09 0.13 -0.55 8.60 8.41 1jtuB1 GLU 223 HA 0.02 0.17 0.71 -0.75 4.29 4.43 1jtuB1 GLU 223 HB2 0.12 -0.05 0.11 -0.04 2.09 2.23 1jtuB1 GLU 223 HB3 0.06 0.10 0.02 -0.04 1.99 2.13 1jtuB1 GLU 223 HG2 0.06 -0.01 -0.04 -0.04 2.34 2.31 1jtuB1 GLU 223 HG3 0.05 -0.04 0.02 -0.04 2.34 2.33 1jtuB1 PRO 224 HA -0.00 -0.05 0.41 -0.51 4.44 4.29 1jtuB1 PRO 224 HB2 0.04 0.01 -0.01 -0.04 2.28 2.28 1jtuB1 PRO 224 HB3 0.04 -0.02 0.07 -0.04 2.02 2.07 1jtuB1 PRO 224 HG2 0.03 0.01 0.10 -0.04 2.03 2.13 1jtuB1 PRO 224 HG3 0.02 0.02 0.08 -0.04 2.03 2.10 1jtuB1 PRO 224 HD2 0.03 0.06 0.22 -0.04 3.68 3.94 1jtuB1 PRO 224 HD3 0.01 0.27 0.31 -0.04 3.65 4.20 1jtuB1 ARG 225 H 0.05 0.08 0.13 -0.55 8.46 8.17 1jtuB1 ARG 225 HA 0.06 0.19 0.93 -0.75 4.34 4.76 1jtuB1 ARG 225 HB2 0.08 -0.05 0.08 -0.04 1.90 1.97 1jtuB1 ARG 225 HB3 0.05 0.07 0.02 -0.04 1.80 1.89 1jtuB1 ARG 225 HG2 0.05 -0.05 0.01 -0.04 1.67 1.63 1jtuB1 ARG 225 HG3 0.10 0.13 -0.31 -0.04 1.67 1.55 1jtuB1 ARG 225 HD2 0.18 -0.07 -0.06 -0.04 3.22 3.22 1jtuB1 ARG 225 HD3 0.35 0.00 -0.08 -0.04 3.22 3.45 1jtuB1 PRO 226 HA 0.06 -0.09 0.41 -0.51 4.44 4.30 1jtuB1 PRO 226 HB2 0.05 0.04 0.06 -0.04 2.28 2.39 1jtuB1 PRO 226 HB3 0.05 0.06 0.10 -0.04 2.02 2.18 1jtuB1 PRO 226 HG2 0.03 0.00 0.09 -0.04 2.03 2.12 1jtuB1 PRO 226 HG3 0.04 0.00 0.13 -0.04 2.03 2.16 1jtuB1 PRO 226 HD2 0.04 0.10 0.18 -0.04 3.68 3.96 1jtuB1 PRO 226 HD3 0.04 0.14 0.21 -0.04 3.65 4.00 1jtuB1 LEU 227 H 0.07 -0.00 0.18 -0.55 8.37 8.07 1jtuB1 LEU 227 HA 0.10 0.08 0.52 -0.75 4.35 4.31 1jtuB1 LEU 227 HB2 0.09 0.13 0.15 -0.04 1.64 1.97 1jtuB1 LEU 227 HB3 0.09 0.19 -0.03 -0.04 1.64 1.85 1jtuB1 LEU 227 HG 0.10 -0.01 -0.16 -0.04 1.64 1.53 1jtuB1 LEU 227 HD13 0.07 -0.01 -0.04 -0.04 0.93 0.91 1jtuB1 LEU 227 HD23 0.08 -0.03 0.05 -0.04 0.89 0.95 1jtuB1 PRO 228 HA 0.09 0.23 0.47 -0.51 4.44 4.72 1jtuB1 PRO 228 HB2 0.03 -0.20 -0.01 -0.04 2.28 2.06 1jtuB1 PRO 228 HB3 0.19 -0.00 -0.27 -0.04 2.02 1.90 1jtuB1 PRO 228 HG2 0.11 -0.11 -0.05 -0.04 2.03 1.94 1jtuB1 PRO 228 HG3 -0.03 -0.03 -0.00 -0.04 2.03 1.92 1jtuB1 PRO 228 HD2 0.11 0.22 0.28 -0.04 3.68 4.25 1jtuB1 PRO 228 HD3 0.21 0.20 0.18 -0.04 3.65 4.21 1jtuB1 LYS 229 H -0.00 0.25 0.28 -0.55 8.42 8.40 1jtuB1 LYS 229 HA 0.02 0.02 0.93 -0.75 4.32 4.54 1jtuB1 LYS 229 HB2 -0.00 -0.02 0.12 -0.04 1.87 1.93 1jtuB1 LYS 229 HB3 -0.01 0.04 -0.01 -0.04 1.79 1.77 1jtuB1 LYS 229 HG2 0.04 0.14 -0.44 -0.04 1.46 1.15 1jtuB1 LYS 229 HG3 0.03 -0.05 -0.06 -0.04 1.46 1.33 1jtuB1 LYS 229 HD2 0.04 -0.03 0.04 -0.04 1.69 1.70 1jtuB1 LYS 229 HD3 0.06 -0.06 0.20 -0.04 1.68 1.83 1jtuB1 LYS 229 HE2 0.04 -0.08 -0.04 -0.04 2.99 2.88 1jtuB1 LYS 229 HE3 0.06 0.06 -0.08 -0.04 2.99 3.00 1jtuB1 LEU 230 H -0.13 0.13 0.18 -0.55 8.37 8.00 1jtuB1 LEU 230 HA -0.34 0.07 0.68 -0.75 4.35 4.00 1jtuB1 LEU 230 HB2 -0.82 -0.07 0.09 -0.04 1.64 0.80 1jtuB1 LEU 230 HB3 -0.61 0.04 0.12 -0.04 1.64 1.15 1jtuB1 LEU 230 HG -0.79 0.00 -0.05 -0.04 1.64 0.76 1jtuB1 LEU 230 HD13 -0.17 0.03 -0.30 -0.04 0.93 0.45 1jtuB1 LEU 230 HD23 -0.71 -0.01 -0.06 -0.04 0.89 0.07 1jtuB1 ILE 231 H -0.17 0.54 0.40 -0.55 8.25 8.48 1jtuB1 ILE 231 HA -0.08 0.16 0.96 -0.75 4.18 4.47 1jtuB1 ILE 231 HB -0.09 0.13 0.19 -0.04 1.89 2.08 1jtuB1 ILE 231 HG12 -0.05 -0.05 -0.06 -0.04 1.49 1.30 1jtuB1 ILE 231 HG13 -0.05 0.04 -0.02 -0.04 1.21 1.14 1jtuB1 ILE 231 HG23 -0.07 -0.02 -0.24 -0.04 0.93 0.55 1jtuB1 ILE 231 HD13 -0.06 -0.04 -0.46 -0.04 0.88 0.28 1jtuB1 ILE 232 H -0.06 0.23 0.07 -0.55 8.25 7.94 1jtuB1 ILE 232 HA -0.21 0.27 1.04 -0.75 4.18 4.52 1jtuB1 ILE 232 HB -0.03 0.02 0.20 -0.04 1.89 2.04 1jtuB1 ILE 232 HG12 0.02 -0.02 -0.14 -0.04 1.49 1.31 1jtuB1 ILE 232 HG13 -0.01 -0.07 -0.16 -0.04 1.21 0.93 1jtuB1 ILE 232 HG23 -0.14 0.06 0.00 -0.04 0.93 0.81 1jtuB1 ILE 232 HD13 0.16 -0.01 -0.10 -0.04 0.88 0.90 1jtuB1 LYS 233 H -0.18 0.45 0.12 -0.55 8.42 8.26 1jtuB1 LYS 233 HA -0.09 -0.01 0.32 -0.75 4.32 3.79 1jtuB1 LYS 233 HB2 -0.15 -0.05 0.11 -0.04 1.87 1.73 1jtuB1 LYS 233 HB3 -0.10 -0.06 -0.03 -0.04 1.79 1.56 1jtuB1 LYS 233 HG2 -0.10 -0.05 -0.05 -0.04 1.46 1.22 1jtuB1 LYS 233 HG3 -0.13 0.14 -0.11 -0.04 1.46 1.32 1jtuB1 LYS 233 HD2 -0.10 0.05 -0.05 -0.04 1.69 1.55 1jtuB1 LYS 233 HD3 -0.08 -0.05 -0.04 -0.04 1.68 1.47 1jtuB1 LYS 233 HE2 -0.07 -0.02 -0.05 -0.04 2.99 2.82 1jtuB1 LYS 233 HE3 -0.08 0.04 -0.05 -0.04 2.99 2.85 1jtuB1 ARG 234 H -0.19 0.04 -0.07 -0.55 8.46 7.69 1jtuB1 ARG 234 HA -0.10 0.27 0.95 -0.75 4.34 4.70 1jtuB1 ARG 234 HB2 -0.12 -0.08 0.10 -0.04 1.90 1.76 1jtuB1 ARG 234 HB3 -0.11 -0.01 -0.07 -0.04 1.80 1.57 1jtuB1 ARG 234 HG2 -0.18 -0.07 -0.03 -0.04 1.67 1.34 1jtuB1 ARG 234 HG3 -0.25 0.06 -0.27 -0.04 1.67 1.17 1jtuB1 ARG 234 HD2 -0.15 0.03 -0.15 -0.04 3.22 2.91 1jtuB1 ARG 234 HD3 -0.11 -0.01 -0.07 -0.04 3.22 2.99 1jtuB1 LYS 235 H -0.13 0.15 0.01 -0.55 8.42 7.90 1jtuB1 LYS 235 HA -0.19 0.18 0.72 -0.75 4.32 4.28 1jtuB1 LYS 235 HB2 -0.06 0.06 -0.10 -0.04 1.87 1.73 1jtuB1 LYS 235 HB3 -0.07 -0.08 0.12 -0.04 1.79 1.72 1jtuB1 LYS 235 HG2 -0.07 0.17 -0.23 -0.04 1.46 1.29 1jtuB1 LYS 235 HG3 -0.04 0.01 -0.04 -0.04 1.46 1.35 1jtuB1 LYS 235 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.60 1jtuB1 LYS 235 HD3 -0.03 -0.09 -0.02 -0.04 1.68 1.50 1jtuB1 LYS 235 HE2 -0.02 0.00 -0.06 -0.04 2.99 2.87 1jtuB1 LYS 235 HE3 -0.00 0.19 -0.05 -0.04 2.99 3.08 1jtuB1 PRO 236 HA -0.17 0.03 0.46 -0.51 4.44 4.25 1jtuB1 PRO 236 HB2 -0.40 0.18 -0.06 -0.04 2.28 1.95 1jtuB1 PRO 236 HB3 -0.23 0.13 0.04 -0.04 2.02 1.91 1jtuB1 PRO 236 HG2 -1.40 -0.02 -0.05 -0.04 2.03 0.51 1jtuB1 PRO 236 HG3 -0.46 -0.01 -0.00 -0.04 2.03 1.52 1jtuB1 PRO 236 HD2 -0.89 0.16 0.07 -0.04 3.68 2.97 1jtuB1 PRO 236 HD3 -0.53 0.13 -0.17 -0.04 3.65 3.04 1jtuB1 GLU 237 H -0.06 0.10 0.16 -0.55 8.60 8.26 1jtuB1 GLU 237 HA -0.03 0.21 0.52 -0.75 4.29 4.23 1jtuB1 GLU 237 HB2 -0.02 -0.00 0.13 -0.04 2.09 2.16 1jtuB1 GLU 237 HB3 0.01 -0.04 0.07 -0.04 1.99 1.98 1jtuB1 GLU 237 HG2 0.01 -0.01 0.14 -0.04 2.34 2.44 1jtuB1 GLU 237 HG3 -0.00 0.06 0.12 -0.04 2.34 2.47 1jtuB1 SER 238 H -0.02 0.20 -0.43 -0.55 8.46 7.66 1jtuB1 SER 238 HA 0.05 0.21 0.47 -0.75 4.49 4.46 1jtuB1 SER 238 HB2 0.20 -0.01 0.11 -0.04 3.95 4.21 1jtuB1 SER 238 HB3 0.11 0.17 -0.24 -0.04 3.93 3.93 1jtuB1 ILE 239 H -0.10 0.21 0.09 -0.55 8.25 7.90 1jtuB1 ILE 239 HA 0.34 0.17 0.36 -0.75 4.18 4.30 1jtuB1 ILE 239 HB -0.15 0.08 0.03 -0.04 1.89 1.81 1jtuB1 ILE 239 HG12 -0.22 -0.03 -0.03 -0.04 1.49 1.17 1jtuB1 ILE 239 HG13 -0.19 0.05 -0.04 -0.04 1.21 0.99 1jtuB1 ILE 239 HG23 -0.84 -0.01 -0.16 -0.04 0.93 -0.11 1jtuB1 ILE 239 HD13 -0.17 0.01 -0.13 -0.04 0.88 0.54 1jtuB1 PHE 240 H 0.02 -0.03 -0.36 -0.55 8.34 7.42 1jtuB1 PHE 240 HA 0.14 0.19 0.54 -0.75 4.62 4.73 1jtuB1 PHE 240 HB2 0.08 -0.05 -0.01 -0.04 3.15 3.13 1jtuB1 PHE 240 HB3 0.08 0.07 -0.01 -0.04 3.06 3.16 1jtuB1 PHE 240 HD2 0.08 0.10 0.00 -0.04 7.28 7.42 1jtuB1 PHE 240 HE2 0.09 0.02 -0.01 -0.04 7.38 7.43 1jtuB1 PHE 240 HZ 0.07 -0.15 -0.08 -0.04 7.32 7.12 1jtuB1 ASP 241 H 0.20 0.07 -0.28 -0.55 8.40 7.84 1jtuB1 ASP 241 HA 0.16 0.31 0.97 -0.75 4.63 5.32 1jtuB1 ASP 241 HB2 0.05 0.01 0.17 -0.04 2.71 2.90 1jtuB1 ASP 241 HB3 0.10 0.01 0.00 -0.04 2.70 2.78 1jtuB1 TYR 242 H 0.35 0.25 -0.47 -0.55 8.29 7.87 1jtuB1 TYR 242 HA 0.01 0.11 0.60 -0.75 4.56 4.52 1jtuB1 TYR 242 HB2 0.15 0.07 -0.05 -0.04 3.06 3.19 1jtuB1 TYR 242 HB3 0.22 -0.08 0.01 -0.04 2.98 3.10 1jtuB1 TYR 242 HD2 -0.12 -0.02 -0.15 -0.04 7.15 6.81 1jtuB1 TYR 242 HE2 -0.07 -0.00 -0.07 -0.04 6.85 6.66 1jtuB1 ARG 243 H 0.18 0.27 0.14 -0.55 8.46 8.49 1jtuB1 ARG 243 HA 0.19 0.17 0.61 -0.75 4.34 4.56 1jtuB1 ARG 243 HB2 0.05 0.09 -0.35 -0.04 1.90 1.65 1jtuB1 ARG 243 HB3 0.06 -0.18 -0.07 -0.04 1.80 1.58 1jtuB1 ARG 243 HG2 0.13 0.18 0.04 -0.04 1.67 1.98 1jtuB1 ARG 243 HG3 0.08 0.02 -0.03 -0.04 1.67 1.71 1jtuB1 ARG 243 HD2 0.16 0.08 0.04 -0.04 3.22 3.45 1jtuB1 ARG 243 HD3 0.18 -0.20 0.08 -0.04 3.22 3.24 1jtuB1 PHE 244 H 0.24 0.20 0.10 -0.55 8.34 8.34 1jtuB1 PHE 244 HA 0.10 0.07 0.33 -0.75 4.62 4.37 1jtuB1 PHE 244 HB2 -0.33 0.02 0.10 -0.04 3.15 2.90 1jtuB1 PHE 244 HB3 0.04 -0.02 0.12 -0.04 3.06 3.16 1jtuB1 PHE 244 HD2 -0.02 -0.03 -0.01 -0.04 7.28 7.18 1jtuB1 PHE 244 HE2 -0.00 -0.02 -0.03 -0.04 7.38 7.29 1jtuB1 PHE 244 HZ -0.01 -0.04 0.00 -0.04 7.32 7.23 1jtuB1 GLU 245 H 0.09 0.03 -0.18 -0.55 8.60 8.00 1jtuB1 GLU 245 HA -0.23 0.12 0.40 -0.75 4.29 3.83 1jtuB1 GLU 245 HB2 -0.03 -0.04 0.00 -0.04 2.09 1.98 1jtuB1 GLU 245 HB3 -0.06 0.06 -0.01 -0.04 1.99 1.94 1jtuB1 GLU 245 HG2 0.03 0.04 0.01 -0.04 2.34 2.37 1jtuB1 GLU 245 HG3 0.05 0.03 0.03 -0.04 2.34 2.42 1jtuB1 ASP 246 H -0.11 0.09 -0.29 -0.55 8.40 7.54 1jtuB1 ASP 246 HA -0.23 -0.02 0.32 -0.75 4.63 3.94 1jtuB1 ASP 246 HB2 -0.52 0.13 0.08 -0.04 2.71 2.36 1jtuB1 ASP 246 HB3 -0.46 -0.01 0.08 -0.04 2.70 2.27 1jtuB1 PHE 247 H -0.13 0.34 -0.56 -0.55 8.34 7.43 1jtuB1 PHE 247 HA -0.15 0.26 1.09 -0.75 4.62 5.07 1jtuB1 PHE 247 HB2 -0.25 0.05 0.07 -0.04 3.15 2.98 1jtuB1 PHE 247 HB3 -0.23 -0.08 0.01 -0.04 3.06 2.72 1jtuB1 PHE 247 HD2 -0.11 0.05 -0.05 -0.04 7.28 7.12 1jtuB1 PHE 247 HE2 0.02 -0.03 -0.13 -0.04 7.38 7.19 1jtuB1 PHE 247 HZ -0.20 0.01 -0.09 -0.04 7.32 6.99 1jtuB1 GLU 248 H -0.08 0.36 0.29 -0.55 8.60 8.62 1jtuB1 GLU 248 HA -0.13 0.03 0.70 -0.75 4.29 4.14 1jtuB1 GLU 248 HB2 -0.12 0.11 -0.29 -0.04 2.09 1.74 1jtuB1 GLU 248 HB3 -0.10 -0.04 0.08 -0.04 1.99 1.90 1jtuB1 GLU 248 HG2 -0.07 0.03 -0.10 -0.04 2.34 2.16 1jtuB1 GLU 248 HG3 -0.09 0.00 0.12 -0.04 2.34 2.33 1jtuB1 ILE 249 H -0.12 0.15 0.19 -0.55 8.25 7.91 1jtuB1 ILE 249 HA -0.18 0.24 0.91 -0.75 4.18 4.39 1jtuB1 ILE 249 HB -0.28 -0.03 0.02 -0.04 1.89 1.56 1jtuB1 ILE 249 HG12 -0.04 -0.02 -0.33 -0.04 1.49 1.06 1jtuB1 ILE 249 HG13 -0.14 -0.03 -0.08 -0.04 1.21 0.92 1jtuB1 ILE 249 HG23 -0.12 -0.01 0.09 -0.04 0.93 0.86 1jtuB1 ILE 249 HD13 -0.32 0.01 -0.06 -0.04 0.88 0.48 1jtuB1 GLU 250 H -0.06 0.58 0.37 -0.55 8.60 8.94 1jtuB1 GLU 250 HA 0.00 0.12 1.03 -0.75 4.29 4.69 1jtuB1 GLU 250 HB2 -0.03 0.03 -0.09 -0.04 2.09 1.95 1jtuB1 GLU 250 HB3 -0.02 0.08 0.14 -0.04 1.99 2.14 1jtuB1 GLU 250 HG2 0.01 0.03 -0.21 -0.04 2.34 2.12 1jtuB1 GLU 250 HG3 -0.00 -0.03 0.03 -0.04 2.34 2.30 1jtuB1 GLY 251 H 0.04 0.15 0.16 -0.55 8.43 8.24 1jtuB1 GLY 251 HA2 0.04 0.03 0.28 -0.51 4.01 3.84 1jtuB1 GLY 251 HA3 0.05 0.19 0.61 -0.51 4.01 4.35 1jtuB1 TYR 252 H 0.15 0.02 -0.13 -0.55 8.29 7.78 1jtuB1 TYR 252 HA 0.02 0.24 0.61 -0.75 4.56 4.67 1jtuB1 TYR 252 HB2 -0.00 -0.07 -0.07 -0.04 3.06 2.87 1jtuB1 TYR 252 HB3 -0.00 -0.03 0.14 -0.04 2.98 3.04 1jtuB1 TYR 252 HD2 0.01 0.03 -0.00 -0.04 7.15 7.14 1jtuB1 TYR 252 HE2 0.00 0.07 -0.07 -0.04 6.85 6.81 1jtuB1 ASP 253 H -0.06 0.37 0.02 -0.55 8.40 8.18 1jtuB1 ASP 253 HA -0.17 0.15 0.83 -0.75 4.63 4.68 1jtuB1 ASP 253 HB2 -0.03 -0.07 -0.17 -0.04 2.71 2.40 1jtuB1 ASP 253 HB3 -0.04 0.03 0.15 -0.04 2.70 2.80 1jtuB1 PRO 254 HA -0.07 0.18 0.70 -0.51 4.44 4.74 1jtuB1 PRO 254 HB2 -0.13 0.09 -0.20 -0.04 2.28 2.00 1jtuB1 PRO 254 HB3 -0.58 0.03 0.05 -0.04 2.02 1.47 1jtuB1 PRO 254 HG2 -0.24 0.02 -0.09 -0.04 2.03 1.67 1jtuB1 PRO 254 HG3 -0.64 -0.09 -0.02 -0.04 2.03 1.24 1jtuB1 PRO 254 HD2 -0.39 0.13 0.05 -0.04 3.68 3.43 1jtuB1 PRO 254 HD3 -1.42 0.01 -0.47 -0.04 3.65 1.73 1jtuB1 HIS 255 H 0.20 0.61 0.21 -0.55 8.41 8.88 1jtuB1 HIS 255 HA -0.03 0.05 0.50 -0.75 4.63 4.39 1jtuB1 HIS 255 HB2 -0.00 0.01 -0.20 -0.04 3.26 3.03 1jtuB1 HIS 255 HB3 0.00 0.02 0.04 -0.04 3.20 3.22 1jtuB1 HIS 255 HD2 -0.03 0.02 -0.00 -0.04 6.97 6.91 1jtuB1 HIS 255 HE1 0.01 -0.16 0.11 -0.04 7.75 7.67 1jtuB1 PRO 256 HA 0.02 -0.02 0.38 -0.51 4.44 4.31 1jtuB1 PRO 256 HB2 0.03 0.09 0.06 -0.04 2.28 2.42 1jtuB1 PRO 256 HB3 0.02 -0.01 0.13 -0.04 2.02 2.11 1jtuB1 PRO 256 HG2 0.07 0.07 0.00 -0.04 2.03 2.14 1jtuB1 PRO 256 HG3 0.03 0.01 0.06 -0.04 2.03 2.10 1jtuB1 PRO 256 HD2 0.09 0.10 0.19 -0.04 3.68 4.02 1jtuB1 PRO 256 HD3 -0.01 0.12 0.18 -0.04 3.65 3.90 1jtuB1 GLY 257 H 0.04 0.04 0.16 -0.55 8.43 8.13 1jtuB1 GLY 257 HA2 0.06 0.06 0.55 -0.51 4.01 4.17 1jtuB1 GLY 257 HA3 0.05 -0.01 0.33 -0.51 4.01 3.88 1jtuB1 ILE 258 H 0.09 0.22 0.13 -0.55 8.25 8.14 1jtuB1 ILE 258 HA 0.08 0.14 0.88 -0.75 4.18 4.52 1jtuB1 ILE 258 HB 0.31 -0.03 0.10 -0.04 1.89 2.22 1jtuB1 ILE 258 HG12 0.10 0.06 -0.19 -0.04 1.49 1.42 1jtuB1 ILE 258 HG13 0.10 0.03 -0.26 -0.04 1.21 1.04 1jtuB1 ILE 258 HG23 0.14 0.01 -0.11 -0.04 0.93 0.93 1jtuB1 ILE 258 HD13 0.15 0.02 -0.05 -0.04 0.88 0.96 1jtuB1 LYS 259 H 0.05 0.16 0.09 -0.55 8.42 8.17 1jtuB1 LYS 259 HA 0.05 0.08 0.65 -0.75 4.32 4.35 1jtuB1 LYS 259 HB2 0.02 0.01 0.11 -0.04 1.87 1.97 1jtuB1 LYS 259 HB3 0.01 0.01 -0.06 -0.04 1.79 1.71 1jtuB1 LYS 259 HG2 0.02 -0.01 -0.08 -0.04 1.46 1.36 1jtuB1 LYS 259 HG3 0.01 0.01 -0.02 -0.04 1.46 1.42 1jtuB1 LYS 259 HD2 0.02 0.03 -0.02 -0.04 1.69 1.69 1jtuB1 LYS 259 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 1jtuB1 LYS 259 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1jtuB1 LYS 259 HE3 -0.00 0.00 0.01 -0.04 2.99 2.95 1jtuB1 ALA 260 H 0.02 0.25 0.20 -0.55 8.40 8.33 1jtuB1 ALA 260 HA -0.05 0.13 0.61 -0.75 4.34 4.28 1jtuB1 ALA 260 HB3 -0.32 0.03 -0.08 -0.04 1.41 1.00 1jtuB1 PRO 261 HA 0.01 0.04 0.55 -0.51 4.44 4.53 1jtuB1 PRO 261 HB2 -0.01 0.05 -0.03 -0.04 2.28 2.24 1jtuB1 PRO 261 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 1jtuB1 PRO 261 HG2 0.06 -0.03 0.09 -0.04 2.03 2.11 1jtuB1 PRO 261 HG3 0.01 0.05 0.10 -0.04 2.03 2.15 1jtuB1 PRO 261 HD2 0.05 0.17 0.28 -0.04 3.68 4.14 1jtuB1 PRO 261 HD3 0.01 0.13 0.17 -0.04 3.65 3.92 1jtuB1 VAL 262 H -0.00 0.15 0.19 -0.55 8.24 8.03 1jtuB1 VAL 262 HA 0.07 0.08 0.77 -0.75 4.13 4.30 1jtuB1 VAL 262 HB 0.04 0.04 0.07 -0.04 2.12 2.22 1jtuB1 VAL 262 HG13 -0.03 -0.00 0.04 -0.04 0.97 0.93 1jtuB1 VAL 262 HG23 0.17 0.01 -0.10 -0.04 0.95 0.99 1jtuB1 ALA 263 H -0.13 0.10 0.13 -0.55 8.40 7.96 1jtuB1 ALA 263 HA -0.15 0.10 0.61 -0.75 4.34 4.15 1jtuB1 ALA 263 HB3 -0.61 -0.02 0.07 -0.04 1.41 0.82 1jtuB1 ILE 264 H -0.03 0.18 0.11 -0.55 8.25 7.96 1jtuB1 ILE 264 HA 0.24 0.18 0.43 -0.75 4.18 4.28 1jtuB1 ILE 264 HB -0.06 0.01 0.12 -0.04 1.89 1.92 1jtuB1 ILE 264 HG12 -0.36 -0.01 -0.08 -0.04 1.49 1.00 1jtuB1 ILE 264 HG13 -0.12 0.06 -0.01 -0.04 1.21 1.10 1jtuB1 ILE 264 HG23 -0.27 0.03 0.07 -0.04 0.93 0.72 1jtuB1 ILE 264 HD13 -0.19 0.01 0.04 -0.04 0.88 0.69