============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. TYR 3 0.840 -4.415 32.830 -4.517 -99.200 -91.000 PHE 10 1.000 -0.103 29.410 3.905 -99.200 -91.000 HIS 13 0.900 -1.218 24.949 10.063 -99.200 -91.000 PHE 14 1.000 6.473 30.315 10.016 -99.200 -91.000 HIS 26 0.900 15.163 12.504 20.659 -99.200 -91.000 TYR 42 0.840 16.799 37.134 8.199 -99.200 -91.000 TYR 49 0.840 3.664 34.653 3.984 -99.200 -91.000 PHE 59 1.000 -8.160 20.388 1.040 -99.200 -91.000 TRP 77 1.040 -4.845 26.176 6.484 -99.200 -91.000 TRP6 77 1.020 -6.042 25.955 8.506 -99.200 -91.000 TRP 81 1.040 2.622 27.741 6.443 -99.200 -91.000 TRP6 81 1.020 4.061 29.587 6.119 -99.200 -91.000 PHE 89 1.000 16.872 23.054 -0.830 -99.200 -91.000 PHE 90 1.000 15.324 24.268 -4.872 -99.200 -91.000 TRP 109 1.040 20.241 32.398 7.183 -99.200 -91.000 TRP6 109 1.020 19.728 33.239 9.312 -99.200 -91.000 TYR 110 0.840 25.052 35.572 0.771 -99.200 -91.000 TYR 131 0.840 11.103 15.807 1.467 -99.200 -91.000 TYR 137 0.840 0.701 18.806 10.579 -99.200 -91.000 TYR 143 0.840 -3.119 13.359 0.857 -99.200 -91.000 TYR 144 0.840 4.073 9.844 3.858 -99.200 -91.000 PHE 151 1.000 6.136 19.361 -1.362 -99.200 -91.000 TYR 156 0.840 16.702 15.414 -11.474 -99.200 -91.000 PHE 179 1.000 24.033 35.648 -21.856 -99.200 -91.000 TYR 184 0.840 14.339 33.584 -20.379 -99.200 -91.000 TYR 190 0.840 13.967 20.858 -17.211 -99.200 -91.000 PHE 194 1.000 8.918 20.941 -14.638 -99.200 -91.000 TYR 195 0.840 10.190 27.236 -6.938 -99.200 -91.000 PHE 197 1.000 3.283 30.441 -11.284 -99.200 -91.000 TYR 198 0.840 2.753 19.523 -11.929 -99.200 -91.000 TYR 206 0.840 -0.116 13.724 -7.225 -99.200 -91.000 HIS 216 0.900 -1.229 15.466 -11.089 -99.200 -91.000 PHE 229 1.000 3.829 37.362 -16.839 -99.200 -91.000 PHE 230 1.000 6.230 34.976 -10.252 -99.200 -91.000 TYR 236 0.840 10.054 45.343 -16.786 -99.200 -91.000 PHE 240 1.000 14.341 48.344 -17.430 -99.200 -91.000 TRP 260 1.040 11.854 37.972 -22.042 -99.200 -91.000 TRP6 260 1.020 11.154 40.223 -22.212 -99.200 -91.000 TYR 274 0.840 27.285 40.944 -30.128 -99.200 -91.000 TYR 281 0.840 24.718 40.907 -19.422 -99.200 -91.000 TYR 296 0.840 19.276 45.254 -21.037 -99.200 -91.000 PHE 305 1.000 7.317 42.574 -18.289 -99.200 -91.000 TYR 308 0.840 6.229 37.466 -22.410 -99.200 -91.000 TYR 313 0.840 -4.929 38.128 -18.465 -99.200 -91.000 HIS 315 0.900 -0.139 30.685 -25.416 -99.200 -91.000 TYR 323 0.840 -4.037 21.869 -22.995 -99.200 -91.000 PHE 332 1.000 -5.742 25.316 -14.070 -99.200 -91.000 TYR 340 0.840 -0.247 36.792 -16.743 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qisA1 ASP 22 HA 0.07 0.01 0.21 -0.75 4.63 4.17 2qisA1 VAL 23 H 0.11 0.18 0.09 -0.55 8.24 8.07 2qisA1 VAL 23 HA 0.03 0.12 0.53 -0.75 4.13 4.06 2qisA1 VAL 23 HB 0.03 0.04 0.10 -0.04 2.12 2.25 2qisA1 VAL 23 HG13 0.08 0.01 -0.04 -0.04 0.97 0.98 2qisA1 VAL 23 HG23 -0.07 0.02 -0.02 -0.04 0.95 0.84 2qisA1 TYR 24 H 0.35 0.09 -0.26 -0.55 8.29 7.92 2qisA1 TYR 24 HA -0.03 0.10 0.49 -0.75 4.56 4.37 2qisA1 TYR 24 HB2 -0.00 0.00 0.03 -0.04 3.06 3.05 2qisA1 TYR 24 HB3 -0.02 0.07 -0.08 -0.04 2.98 2.90 2qisA1 TYR 24 HD2 -0.05 -0.06 -0.06 -0.04 7.15 6.94 2qisA1 TYR 24 HE2 -0.07 0.04 -0.14 -0.04 6.85 6.64 2qisA1 ALA 25 H 0.13 0.14 -0.17 -0.55 8.40 7.96 2qisA1 ALA 25 HA 0.08 0.03 0.43 -0.75 4.34 4.13 2qisA1 ALA 25 HB3 0.06 0.07 0.08 -0.04 1.41 1.58 2qisA1 GLN 26 H 0.05 0.36 -0.36 -0.55 8.47 7.98 2qisA1 GLN 26 HA 0.04 0.04 0.46 -0.75 4.36 4.15 2qisA1 GLU 27 H 0.01 0.34 -0.26 -0.55 8.60 8.14 2qisA1 GLU 27 HA 0.08 0.09 0.45 -0.75 4.29 4.15 2qisA1 GLU 27 HB2 -0.10 0.05 0.11 -0.04 2.09 2.11 2qisA1 GLU 27 HB3 0.03 -0.08 0.06 -0.04 1.99 1.96 2qisA1 GLU 27 HG2 -0.03 0.16 0.04 -0.04 2.34 2.47 2qisA1 GLU 27 HG3 -0.09 -0.06 -0.06 -0.04 2.34 2.09 2qisA1 LYS 28 H 0.04 0.34 -0.34 -0.55 8.42 7.92 2qisA1 LYS 28 HA 0.07 0.01 0.23 -0.75 4.32 3.88 2qisA1 LYS 28 HB2 0.08 0.14 0.09 -0.04 1.87 2.15 2qisA1 LYS 28 HB3 0.07 0.06 0.13 -0.04 1.79 2.01 2qisA1 LYS 28 HG2 0.11 -0.03 -0.18 -0.04 1.46 1.33 2qisA1 LYS 28 HG3 0.16 -0.08 -0.01 -0.04 1.46 1.49 2qisA1 LYS 28 HD2 0.17 0.06 -0.02 -0.04 1.69 1.85 2qisA1 LYS 28 HD3 0.11 0.00 -0.01 -0.04 1.68 1.74 2qisA1 LYS 28 HE2 0.14 -0.01 -0.03 -0.04 2.99 3.05 2qisA1 LYS 28 HE3 0.31 -0.05 -0.05 -0.04 2.99 3.16 2qisA1 GLN 29 H 0.04 0.28 -0.09 -0.55 8.47 8.16 2qisA1 GLN 29 HA 0.02 0.04 0.28 -0.75 4.36 3.94 2qisA1 ASP 30 H -0.02 0.20 -0.18 -0.55 8.40 7.85 2qisA1 ASP 30 HA -0.26 0.01 0.37 -0.75 4.63 4.00 2qisA1 ASP 30 HB2 0.02 0.12 0.06 -0.04 2.71 2.87 2qisA1 ASP 30 HB3 -0.53 0.00 -0.06 -0.04 2.70 2.06 2qisA1 PHE 31 H -0.03 0.37 -0.31 -0.55 8.34 7.82 2qisA1 PHE 31 HA -0.54 -0.00 0.42 -0.75 4.62 3.75 2qisA1 PHE 31 HB2 -0.12 0.05 0.08 -0.04 3.15 3.11 2qisA1 PHE 31 HB3 -0.14 0.10 0.20 -0.04 3.06 3.17 2qisA1 PHE 31 HD2 -0.19 0.01 -0.06 -0.04 7.28 7.01 2qisA1 PHE 31 HE2 -0.74 -0.01 -0.05 -0.04 7.38 6.54 2qisA1 PHE 31 HZ -1.19 -0.02 -0.32 -0.04 7.32 5.74 2qisA1 VAL 32 H 0.04 0.79 0.12 -0.55 8.24 8.64 2qisA1 VAL 32 HA 0.03 0.00 0.41 -0.75 4.13 3.83 2qisA1 VAL 32 HB 0.00 0.06 0.08 -0.04 2.12 2.23 2qisA1 VAL 32 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.81 2qisA1 VAL 32 HG23 -0.13 0.01 0.00 -0.04 0.95 0.79 2qisA1 GLN 33 H -0.10 0.71 -0.14 -0.55 8.47 8.38 2qisA1 GLN 33 HA -0.07 0.00 0.47 -0.75 4.36 4.01 2qisA1 GLN 33 HB2 -0.16 0.10 0.11 -0.04 2.15 2.16 2qisA1 GLN 33 HB3 -0.10 -0.07 0.04 -0.04 2.02 1.85 2qisA1 GLN 33 HG2 -0.04 -0.05 0.03 -0.04 2.40 2.30 2qisA1 GLN 33 HG3 -0.05 0.10 0.04 -0.04 2.39 2.44 2qisA1 GLN 33 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 2qisA1 GLN 33 HE22 -0.02 -0.00 -0.02 -0.04 7.69 7.61 2qisA1 HIS 34 H -0.16 0.49 -0.40 -0.55 8.41 7.80 2qisA1 HIS 34 HA -0.20 -0.02 0.41 -0.75 4.63 4.07 2qisA1 HIS 34 HB2 -0.60 0.14 0.16 -0.04 3.26 2.93 2qisA1 HIS 34 HB3 -0.12 0.17 0.10 -0.04 3.20 3.30 2qisA1 HIS 34 HD2 0.25 0.07 -0.28 -0.04 6.97 6.96 2qisA1 HIS 34 HE1 0.29 -0.01 -0.00 -0.04 7.75 7.98 2qisA1 PHE 35 H -0.11 0.49 -0.41 -0.55 8.34 7.75 2qisA1 PHE 35 HA -1.19 0.00 0.38 -0.75 4.62 3.06 2qisA1 PHE 35 HB2 -0.87 0.05 0.13 -0.04 3.15 2.41 2qisA1 PHE 35 HB3 -0.42 0.10 0.10 -0.04 3.06 2.80 2qisA1 PHE 35 HD2 -1.55 0.00 -0.08 -0.04 7.28 5.61 2qisA1 PHE 35 HE2 -0.34 0.01 -0.10 -0.04 7.38 6.90 2qisA1 PHE 35 HZ -0.20 0.03 -0.33 -0.04 7.32 6.78 2qisA1 SER 36 H -0.18 0.35 -0.18 -0.55 8.46 7.91 2qisA1 SER 36 HA -0.29 0.04 0.38 -0.75 4.49 3.86 2qisA1 SER 36 HB2 -0.12 -0.03 0.05 -0.04 3.95 3.81 2qisA1 SER 36 HB3 -0.09 0.02 0.11 -0.04 3.93 3.93 2qisA1 GLN 37 H -0.32 0.25 -0.34 -0.55 8.47 7.51 2qisA1 GLN 37 HA -0.19 0.01 0.48 -0.75 4.36 3.90 2qisA1 GLN 37 HB2 -0.17 -0.01 0.08 -0.04 2.15 2.01 2qisA1 GLN 37 HB3 -0.56 0.20 0.12 -0.04 2.02 1.74 2qisA1 GLN 37 HG2 -0.09 -0.02 -0.17 -0.04 2.40 2.08 2qisA1 GLN 37 HG3 -0.05 -0.03 0.02 -0.04 2.39 2.29 2qisA1 GLN 37 HE21 0.39 -0.02 -0.01 -0.04 6.97 7.29 2qisA1 GLN 37 HE22 0.08 0.00 0.01 -0.04 7.69 7.74 2qisA1 ILE 38 H -0.62 0.54 -0.04 -0.55 8.25 7.58 2qisA1 ILE 38 HA -0.29 0.01 0.41 -0.75 4.18 3.55 2qisA1 ILE 38 HB -0.97 0.13 0.20 -0.04 1.89 1.21 2qisA1 ILE 38 HG12 -0.70 0.23 -0.03 -0.04 1.49 0.95 2qisA1 ILE 38 HG13 -0.70 -0.03 -0.03 -0.04 1.21 0.41 2qisA1 ILE 38 HG23 -0.37 -0.01 -0.12 -0.04 0.93 0.38 2qisA1 ILE 38 HD13 -0.13 -0.02 -0.01 -0.04 0.88 0.67 2qisA1 VAL 39 H -0.72 0.68 -0.11 -0.55 8.24 7.54 2qisA1 VAL 39 HA -0.37 0.03 0.28 -0.75 4.13 3.32 2qisA1 VAL 39 HB -0.44 0.10 0.10 -0.04 2.12 1.84 2qisA1 VAL 39 HG13 -0.20 -0.01 -0.13 -0.04 0.97 0.58 2qisA1 VAL 39 HG23 -0.98 0.04 -0.02 -0.04 0.95 -0.06 2qisA1 ARG 40 H -0.26 0.51 -0.18 -0.55 8.46 7.98 2qisA1 ARG 40 HA -0.12 0.00 0.38 -0.75 4.34 3.84 2qisA1 ARG 40 HB2 -0.13 0.00 0.12 -0.04 1.90 1.85 2qisA1 ARG 40 HB3 -0.13 0.00 0.18 -0.04 1.80 1.81 2qisA1 ARG 40 HG2 -0.08 0.01 -0.22 -0.04 1.67 1.34 2qisA1 ARG 40 HG3 -0.08 -0.03 0.00 -0.04 1.67 1.52 2qisA1 ARG 40 HD2 -0.05 -0.02 -0.03 -0.04 3.22 3.07 2qisA1 ARG 40 HD3 -0.07 0.00 -0.02 -0.04 3.22 3.09 2qisA1 VAL 41 H -0.13 0.75 -0.06 -0.55 8.24 8.24 2qisA1 VAL 41 HA -0.06 0.02 0.44 -0.75 4.13 3.77 2qisA1 VAL 41 HB -0.01 0.12 0.14 -0.04 2.12 2.32 2qisA1 VAL 41 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.83 2qisA1 VAL 41 HG23 -0.01 0.01 0.03 -0.04 0.95 0.94 2qisA1 LEU 42 H -0.13 0.56 -0.20 -0.55 8.37 8.06 2qisA1 LEU 42 HA -0.05 0.04 0.48 -0.75 4.35 4.07 2qisA1 LEU 42 HB2 -0.15 0.09 0.06 -0.04 1.64 1.60 2qisA1 LEU 42 HB3 -0.08 -0.07 0.02 -0.04 1.64 1.47 2qisA1 LEU 42 HG -0.09 0.08 0.01 -0.04 1.64 1.61 2qisA1 LEU 42 HD13 -0.12 -0.02 -0.09 -0.04 0.93 0.66 2qisA1 LEU 42 HD23 -0.03 -0.00 -0.01 -0.04 0.89 0.80 2qisA1 THR 43 H -0.09 0.39 -0.31 -0.55 8.28 7.72 2qisA1 THR 43 HA -0.04 0.14 0.91 -0.75 4.39 4.65 2qisA1 THR 43 HB -0.05 -0.10 0.12 -0.04 4.32 4.25 2qisA1 THR 43 HG23 -0.08 0.02 -0.06 -0.04 1.22 1.06 2qisA1 GLU 44 H -0.05 0.30 -0.31 -0.55 8.60 8.00 2qisA1 GLU 44 HA -0.04 0.05 0.35 -0.75 4.29 3.89 2qisA1 ASP 45 H -0.02 0.13 -0.32 -0.55 8.40 7.64 2qisA1 ASP 45 HA -0.03 0.20 0.66 -0.75 4.63 4.70 2qisA1 ASP 45 HB2 0.03 0.00 -0.02 -0.04 2.71 2.68 2qisA1 ASP 45 HB3 0.11 -0.02 0.07 -0.04 2.70 2.82 2qisA1 GLU 46 H -0.01 0.19 -0.61 -0.55 8.60 7.62 2qisA1 GLU 46 HA 0.03 0.09 0.30 -0.75 4.29 3.96 2qisA1 GLU 46 HB2 -0.01 0.12 0.07 -0.04 2.09 2.22 2qisA1 GLU 46 HB3 -0.02 0.05 0.06 -0.04 1.99 2.04 2qisA1 GLU 46 HG2 -0.00 -0.03 0.03 -0.04 2.34 2.30 2qisA1 GLU 46 HG3 0.00 -0.11 0.04 -0.04 2.34 2.24 2qisA1 HIS 49 HA -0.01 -0.08 0.28 -0.75 4.63 4.07 2qisA1 HIS 49 HB2 -0.01 0.25 0.23 -0.04 3.26 3.69 2qisA1 HIS 49 HB3 -0.01 -0.15 0.14 -0.04 3.20 3.13 2qisA1 HIS 49 HD2 -0.01 0.08 0.02 -0.04 6.97 7.02 2qisA1 HIS 49 HE1 -0.01 -0.02 0.03 -0.04 7.75 7.71 2qisA1 PRO 50 HA 0.02 0.02 0.42 -0.51 4.44 4.39 2qisA1 PRO 50 HB2 0.01 0.00 -0.03 -0.04 2.28 2.22 2qisA1 PRO 50 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 2qisA1 PRO 50 HG2 0.00 0.02 0.04 -0.04 2.03 2.05 2qisA1 PRO 50 HG3 -0.01 0.10 -0.03 -0.04 2.03 2.05 2qisA1 PRO 50 HD2 0.04 0.00 0.16 -0.04 3.68 3.84 2qisA1 PRO 50 HD3 -0.01 0.35 0.07 -0.04 3.65 4.03 2qisA1 GLU 51 H 0.04 0.17 -0.22 -0.55 8.60 8.04 2qisA1 GLU 51 HA 0.01 0.06 0.39 -0.75 4.29 4.00 2qisA1 GLU 51 HB2 0.01 0.01 0.07 -0.04 2.09 2.13 2qisA1 GLU 51 HB3 0.02 0.01 0.09 -0.04 1.99 2.07 2qisA1 GLU 51 HG2 0.04 -0.03 -0.06 -0.04 2.34 2.25 2qisA1 GLU 51 HG3 0.00 0.03 -0.18 -0.04 2.34 2.15 2qisA1 ILE 52 H 0.04 0.41 -0.34 -0.55 8.25 7.80 2qisA1 ILE 52 HA 0.01 0.14 0.85 -0.75 4.18 4.42 2qisA1 ILE 52 HB 0.00 -0.08 0.16 -0.04 1.89 1.93 2qisA1 ILE 52 HG12 0.06 0.22 0.10 -0.04 1.49 1.83 2qisA1 ILE 52 HG13 0.03 -0.05 -0.15 -0.04 1.21 1.00 2qisA1 ILE 52 HG23 -0.02 -0.00 -0.04 -0.04 0.93 0.82 2qisA1 ILE 52 HD13 0.02 0.02 -0.05 -0.04 0.88 0.82 2qisA1 GLY 53 H 0.01 0.60 -0.21 -0.55 8.43 8.28 2qisA1 GLY 53 HA2 0.01 0.05 0.32 -0.51 4.01 3.88 2qisA1 GLY 53 HA3 0.01 0.14 0.36 -0.51 4.01 4.00 2qisA1 ASP 54 H 0.01 0.20 -0.17 -0.55 8.40 7.89 2qisA1 ASP 54 HA 0.01 0.09 0.54 -0.75 4.63 4.52 2qisA1 ASP 54 HB2 0.01 0.02 0.07 -0.04 2.71 2.78 2qisA1 ASP 54 HB3 0.01 0.03 0.00 -0.04 2.70 2.70 2qisA1 ALA 55 H 0.01 0.20 -0.22 -0.55 8.40 7.84 2qisA1 ALA 55 HA 0.02 0.06 0.50 -0.75 4.34 4.17 2qisA1 ALA 55 HB3 0.01 0.04 0.08 -0.04 1.41 1.50 2qisA1 ILE 56 H 0.01 0.47 -0.08 -0.55 8.25 8.10 2qisA1 ILE 56 HA -0.01 0.06 0.55 -0.75 4.18 4.03 2qisA1 ILE 56 HB -0.00 0.04 0.14 -0.04 1.89 2.03 2qisA1 ILE 56 HG12 0.01 0.04 -0.03 -0.04 1.49 1.47 2qisA1 ILE 56 HG13 0.01 0.01 -0.12 -0.04 1.21 1.06 2qisA1 ILE 56 HG23 -0.02 0.04 0.03 -0.04 0.93 0.94 2qisA1 ILE 56 HD13 -0.01 0.02 -0.00 -0.04 0.88 0.85 2qisA1 ALA 57 H 0.01 0.50 -0.18 -0.55 8.40 8.18 2qisA1 ALA 57 HA 0.00 0.03 0.40 -0.75 4.34 4.01 2qisA1 ALA 57 HB3 0.01 0.03 0.12 -0.04 1.41 1.54 2qisA1 ARG 58 H 0.03 0.41 -0.21 -0.55 8.46 8.13 2qisA1 ARG 58 HA 0.08 0.02 0.50 -0.75 4.34 4.18 2qisA1 ARG 58 HB2 0.06 0.02 0.12 -0.04 1.90 2.07 2qisA1 ARG 58 HB3 0.05 0.11 0.19 -0.04 1.80 2.11 2qisA1 ARG 58 HG2 0.09 -0.02 -0.02 -0.04 1.67 1.69 2qisA1 ARG 58 HG3 0.10 -0.01 -0.21 -0.04 1.67 1.51 2qisA1 ARG 58 HD2 0.23 -0.07 0.05 -0.04 3.22 3.38 2qisA1 ARG 58 HD3 0.16 0.03 0.01 -0.04 3.22 3.37 2qisA1 LEU 59 H 0.01 0.55 -0.18 -0.55 8.37 8.20 2qisA1 LEU 59 HA -0.01 -0.03 0.39 -0.75 4.35 3.95 2qisA1 LEU 59 HB2 -0.00 0.00 0.11 -0.04 1.64 1.71 2qisA1 LEU 59 HB3 -0.02 0.17 0.20 -0.04 1.64 1.95 2qisA1 LEU 59 HG -0.05 -0.01 -0.25 -0.04 1.64 1.28 2qisA1 LEU 59 HD13 -0.03 -0.03 -0.04 -0.04 0.93 0.79 2qisA1 LEU 59 HD23 -0.03 0.01 -0.03 -0.04 0.89 0.80 2qisA1 LYS 60 H -0.02 0.61 -0.18 -0.55 8.42 8.27 2qisA1 LYS 60 HA -0.07 -0.02 0.37 -0.75 4.32 3.85 2qisA1 LYS 60 HB2 -0.05 0.05 0.09 -0.04 1.87 1.93 2qisA1 LYS 60 HB3 -0.01 0.17 0.15 -0.04 1.79 2.06 2qisA1 LYS 60 HG2 -0.02 -0.01 -0.21 -0.04 1.46 1.18 2qisA1 LYS 60 HG3 -0.07 -0.06 0.01 -0.04 1.46 1.29 2qisA1 LYS 60 HD2 -0.05 0.02 -0.03 -0.04 1.69 1.58 2qisA1 LYS 60 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.60 2qisA1 LYS 60 HE2 -0.07 -0.03 -0.05 -0.04 2.99 2.79 2qisA1 LYS 60 HE3 -0.04 -0.01 -0.04 -0.04 2.99 2.86 2qisA1 GLU 61 H 0.01 0.52 -0.18 -0.55 8.60 8.41 2qisA1 GLU 61 HA 0.04 -0.00 0.49 -0.75 4.29 4.06 2qisA1 GLU 61 HB2 0.08 0.06 0.14 -0.04 2.09 2.34 2qisA1 GLU 61 HB3 0.12 0.10 0.14 -0.04 1.99 2.31 2qisA1 GLU 61 HG2 0.23 -0.03 -0.07 -0.04 2.34 2.43 2qisA1 GLU 61 HG3 0.15 -0.03 0.04 -0.04 2.34 2.47 2qisA1 VAL 62 H -0.09 0.59 -0.11 -0.55 8.24 8.09 2qisA1 VAL 62 HA -0.94 0.00 0.37 -0.75 4.13 2.81 2qisA1 VAL 62 HB -0.12 0.11 0.16 -0.04 2.12 2.23 2qisA1 VAL 62 HG13 -0.25 -0.00 -0.16 -0.04 0.97 0.51 2qisA1 VAL 62 HG23 -0.08 0.00 -0.01 -0.04 0.95 0.83 2qisA1 LEU 63 H -0.08 0.66 -0.13 -0.55 8.37 8.27 2qisA1 LEU 63 HA 0.02 -0.01 0.42 -0.75 4.35 4.02 2qisA1 LEU 63 HB2 -0.04 0.14 0.16 -0.04 1.64 1.86 2qisA1 LEU 63 HB3 0.07 -0.06 -0.06 -0.04 1.64 1.55 2qisA1 LEU 63 HG -0.05 0.07 -0.01 -0.04 1.64 1.61 2qisA1 LEU 63 HD13 -0.15 -0.02 -0.13 -0.04 0.93 0.59 2qisA1 LEU 63 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 2qisA1 GLU 64 H 0.02 0.65 -0.06 -0.55 8.60 8.66 2qisA1 GLU 64 HA 0.15 -0.02 0.40 -0.75 4.29 4.07 2qisA1 GLU 64 HB2 0.05 0.10 0.17 -0.04 2.09 2.37 2qisA1 GLU 64 HB3 0.07 -0.04 0.03 -0.04 1.99 2.01 2qisA1 GLU 64 HG2 0.17 -0.07 0.01 -0.04 2.34 2.41 2qisA1 GLU 64 HG3 0.05 0.10 0.08 -0.04 2.34 2.53 2qisA1 TYR 65 H -0.01 0.46 -0.24 -0.55 8.29 7.95 2qisA1 TYR 65 HA -0.01 0.07 0.39 -0.75 4.56 4.25 2qisA1 TYR 65 HB2 -0.15 0.06 0.11 -0.04 3.06 3.04 2qisA1 TYR 65 HB3 -0.53 -0.01 0.06 -0.04 2.98 2.46 2qisA1 TYR 65 HD2 0.15 -0.03 -0.11 -0.04 7.15 7.11 2qisA1 TYR 65 HE2 0.22 -0.02 -0.04 -0.04 6.85 6.97 2qisA1 ASN 66 H -0.05 0.37 -0.16 -0.55 8.53 8.14 2qisA1 ASN 66 HA 0.05 0.19 0.71 -0.75 4.76 4.96 2qisA1 ASN 66 HB2 -0.10 0.18 0.07 -0.04 2.88 2.99 2qisA1 ASN 66 HB3 0.02 -0.09 -0.00 -0.04 2.79 2.68 2qisA1 ASN 66 HD21 -1.65 -0.11 -0.00 -0.04 7.03 5.23 2qisA1 ASN 66 HD22 -0.68 0.30 0.13 -0.04 7.74 7.45 2qisA1 ALA 67 H 0.03 0.59 0.10 -0.55 8.40 8.58 2qisA1 ALA 67 HA 0.18 0.10 0.78 -0.75 4.34 4.65 2qisA1 ALA 67 HB3 0.24 0.00 0.08 -0.04 1.41 1.70 2qisA1 ILE 68 H -0.03 0.29 -0.25 -0.55 8.25 7.70 2qisA1 ILE 68 HA 0.20 0.04 0.87 -0.75 4.18 4.54 2qisA1 ILE 68 HB -0.12 0.35 0.13 -0.04 1.89 2.21 2qisA1 ILE 68 HG12 -1.10 -0.05 -0.27 -0.04 1.49 0.03 2qisA1 ILE 68 HG13 -0.54 -0.02 -0.04 -0.04 1.21 0.57 2qisA1 ILE 68 HG23 -0.01 -0.02 -0.14 -0.04 0.93 0.72 2qisA1 ILE 68 HD13 -0.77 -0.01 -0.02 -0.04 0.88 0.05 2qisA1 GLY 69 H 0.16 0.09 0.15 -0.55 8.43 8.29 2qisA1 GLY 69 HA2 -0.02 0.00 0.32 -0.51 4.01 3.80 2qisA1 GLY 69 HA3 -0.06 0.28 0.84 -0.51 4.01 4.56 2qisA1 GLY 70 H -0.28 0.03 -0.04 -0.55 8.43 7.59 2qisA1 GLY 70 HA2 -0.19 0.24 0.69 -0.51 4.01 4.24 2qisA1 GLY 70 HA3 -0.29 -0.06 0.34 -0.51 4.01 3.49 2qisA1 LYS 71 H -0.23 0.10 0.17 -0.55 8.42 7.91 2qisA1 LYS 71 HA -0.19 0.23 0.58 -0.75 4.32 4.20 2qisA1 LYS 71 HB2 -0.08 -0.12 0.08 -0.04 1.87 1.71 2qisA1 LYS 71 HB3 -0.05 0.04 0.08 -0.04 1.79 1.83 2qisA1 LYS 71 HG2 -0.07 0.09 -0.03 -0.04 1.46 1.41 2qisA1 LYS 71 HG3 -0.06 -0.00 0.06 -0.04 1.46 1.42 2qisA1 TYR 72 H -0.32 0.04 -0.04 -0.55 8.29 7.42 2qisA1 TYR 72 HA -0.09 0.01 0.27 -0.75 4.56 3.99 2qisA1 TYR 72 HB2 -0.05 0.19 0.02 -0.04 3.06 3.19 2qisA1 TYR 72 HB3 -0.09 -0.06 0.12 -0.04 2.98 2.90 2qisA1 TYR 72 HD2 -0.01 0.03 -0.11 -0.04 7.15 7.01 2qisA1 TYR 72 HE2 0.10 0.17 0.08 -0.04 6.85 7.16 2qisA1 ASN 73 H -0.07 0.07 -0.19 -0.55 8.53 7.80 2qisA1 ASN 73 HA 0.03 0.12 0.19 -0.75 4.76 4.35 2qisA1 ASN 73 HB2 -0.12 -0.03 0.04 -0.04 2.88 2.73 2qisA1 ASN 73 HB3 -0.14 0.06 -0.05 -0.04 2.79 2.62 2qisA1 ASN 73 HD21 -0.04 0.08 -0.03 -0.04 7.03 7.00 2qisA1 ASN 73 HD22 -0.04 0.01 -0.04 -0.04 7.74 7.63 2qisA1 ARG 74 H -0.13 0.04 -0.11 -0.55 8.46 7.71 2qisA1 ARG 74 HA -0.21 0.18 0.54 -0.75 4.34 4.09 2qisA1 ARG 74 HB2 -0.08 -0.09 0.07 -0.04 1.90 1.76 2qisA1 ARG 74 HB3 -0.12 0.10 0.03 -0.04 1.80 1.76 2qisA1 ARG 74 HG2 -0.50 0.41 0.17 -0.04 1.67 1.70 2qisA1 ARG 74 HG3 -0.36 -0.15 0.03 -0.04 1.67 1.15 2qisA1 ARG 74 HD2 -0.08 -0.09 0.03 -0.04 3.22 3.04 2qisA1 ARG 74 HD3 -0.13 0.08 0.02 -0.04 3.22 3.16 2qisA1 GLY 75 H -0.14 0.04 -0.19 -0.55 8.43 7.60 2qisA1 GLY 75 HA2 -0.11 0.12 0.55 -0.51 4.01 4.06 2qisA1 GLY 75 HA3 -0.27 0.08 0.24 -0.51 4.01 3.55 2qisA1 LEU 76 H -0.48 0.61 -0.08 -0.55 8.37 7.88 2qisA1 LEU 76 HA -0.79 0.01 0.41 -0.75 4.35 3.23 2qisA1 LEU 76 HB2 -0.11 0.10 0.09 -0.04 1.64 1.68 2qisA1 LEU 76 HB3 -0.29 -0.08 -0.05 -0.04 1.64 1.18 2qisA1 LEU 76 HG -0.63 0.03 0.04 -0.04 1.64 1.04 2qisA1 LEU 76 HD13 0.06 -0.01 -0.09 -0.04 0.93 0.85 2qisA1 LEU 76 HD23 -0.32 -0.03 -0.09 -0.04 0.89 0.40 2qisA1 THR 77 H -0.13 0.42 -0.45 -0.55 8.28 7.57 2qisA1 THR 77 HA -0.16 -0.05 0.39 -0.75 4.39 3.82 2qisA1 THR 77 HB -0.09 0.22 0.16 -0.04 4.32 4.56 2qisA1 THR 77 HG23 -0.04 -0.01 -0.11 -0.04 1.22 1.02 2qisA1 VAL 78 H -0.14 0.37 -0.21 -0.55 8.24 7.71 2qisA1 VAL 78 HA -0.07 0.10 0.44 -0.75 4.13 3.84 2qisA1 VAL 78 HB -0.05 0.12 0.18 -0.04 2.12 2.33 2qisA1 VAL 78 HG13 -0.02 -0.04 -0.13 -0.04 0.97 0.74 2qisA1 VAL 78 HG23 -0.02 0.06 0.07 -0.04 0.95 1.03 2qisA1 VAL 79 H -0.16 0.30 -0.19 -0.55 8.24 7.65 2qisA1 VAL 79 HA -0.02 0.02 0.30 -0.75 4.13 3.67 2qisA1 VAL 79 HB -0.13 0.11 0.15 -0.04 2.12 2.20 2qisA1 VAL 79 HG13 0.20 -0.00 -0.09 -0.04 0.97 1.03 2qisA1 VAL 79 HG23 0.20 0.02 -0.06 -0.04 0.95 1.07 2qisA1 VAL 80 H -0.23 0.65 -0.03 -0.55 8.24 8.07 2qisA1 VAL 80 HA -0.14 0.03 0.38 -0.75 4.13 3.65 2qisA1 VAL 80 HB -0.43 0.06 0.09 -0.04 2.12 1.80 2qisA1 VAL 80 HG13 -0.21 -0.02 -0.18 -0.04 0.97 0.52 2qisA1 VAL 80 HG23 -0.75 0.02 -0.11 -0.04 0.95 0.07 2qisA1 ALA 81 H -0.13 0.68 -0.07 -0.55 8.40 8.33 2qisA1 ALA 81 HA -0.12 -0.03 0.41 -0.75 4.34 3.84 2qisA1 ALA 81 HB3 -0.12 0.02 0.10 -0.04 1.41 1.36 2qisA1 PHE 82 H 0.07 0.58 -0.24 -0.55 8.34 8.20 2qisA1 PHE 82 HA -0.11 0.02 0.44 -0.75 4.62 4.22 2qisA1 PHE 82 HB2 -0.11 0.03 0.13 -0.04 3.15 3.16 2qisA1 PHE 82 HB3 -0.12 0.12 0.18 -0.04 3.06 3.20 2qisA1 PHE 82 HD2 -0.13 0.03 -0.09 -0.04 7.28 7.05 2qisA1 PHE 82 HE2 -0.12 0.00 -0.14 -0.04 7.38 7.08 2qisA1 PHE 82 HZ -0.08 -0.04 -0.13 -0.04 7.32 7.03 2qisA1 ARG 83 H 0.05 0.50 -0.13 -0.55 8.46 8.33 2qisA1 ARG 83 HA -0.17 0.03 0.38 -0.75 4.34 3.82 2qisA1 ARG 83 HB2 -0.04 0.12 0.13 -0.04 1.90 2.07 2qisA1 ARG 83 HB3 -0.04 -0.07 0.04 -0.04 1.80 1.69 2qisA1 ARG 83 HG2 0.13 0.05 0.10 -0.04 1.67 1.91 2qisA1 ARG 83 HG3 0.04 -0.06 0.01 -0.04 1.67 1.62 2qisA1 ARG 83 HD2 0.01 -0.02 0.03 -0.04 3.22 3.20 2qisA1 ARG 83 HD3 0.06 -0.00 0.01 -0.04 3.22 3.25 2qisA1 GLU 84 H -0.11 0.30 -0.38 -0.55 8.60 7.86 2qisA1 GLU 84 HA -0.09 0.06 0.57 -0.75 4.29 4.07 2qisA1 GLU 84 HB2 -0.11 0.07 0.12 -0.04 2.09 2.13 2qisA1 GLU 84 HB3 -0.09 -0.11 0.06 -0.04 1.99 1.81 2qisA1 GLU 84 HG2 -0.06 -0.06 -0.03 -0.04 2.34 2.15 2qisA1 GLU 84 HG3 -0.08 0.08 -0.06 -0.04 2.34 2.25 2qisA1 LEU 85 H -0.20 0.34 -0.19 -0.55 8.37 7.78 2qisA1 LEU 85 HA -0.12 0.09 0.71 -0.75 4.35 4.27 2qisA1 LEU 85 HB2 -0.17 0.09 0.06 -0.04 1.64 1.58 2qisA1 LEU 85 HB3 -0.12 -0.07 0.03 -0.04 1.64 1.44 2qisA1 LEU 85 HG -0.14 0.06 -0.02 -0.04 1.64 1.50 2qisA1 LEU 85 HD13 -0.13 -0.04 -0.18 -0.04 0.93 0.55 2qisA1 LEU 85 HD23 -0.11 -0.01 -0.02 -0.04 0.89 0.71 2qisA1 VAL 86 H -0.39 0.57 0.06 -0.55 8.24 7.93 2qisA1 VAL 86 HA -0.21 0.08 0.82 -0.75 4.13 4.07 2qisA1 VAL 86 HB -0.88 0.05 0.00 -0.04 2.12 1.25 2qisA1 VAL 86 HG13 -0.22 0.01 -0.16 -0.04 0.97 0.57 2qisA1 VAL 86 HG23 -0.70 -0.00 -0.04 -0.04 0.95 0.17 2qisA1 GLU 87 H -0.11 0.10 0.13 -0.55 8.60 8.17 2qisA1 GLU 87 HA -0.09 0.18 0.39 -0.75 4.29 4.02 2qisA1 GLU 87 HB2 -0.05 0.01 0.16 -0.04 2.09 2.16 2qisA1 GLU 87 HB3 -0.05 -0.17 -0.01 -0.04 1.99 1.72 2qisA1 GLU 87 HG2 -0.05 0.09 0.06 -0.04 2.34 2.39 2qisA1 GLU 87 HG3 -0.04 0.05 0.06 -0.04 2.34 2.37 2qisA1 PRO 88 HA -0.06 0.15 0.36 -0.51 4.44 4.38 2qisA1 PRO 88 HB2 -0.03 -0.03 0.06 -0.04 2.28 2.25 2qisA1 PRO 88 HB3 -0.03 0.05 0.11 -0.04 2.02 2.12 2qisA1 PRO 88 HG2 -0.03 0.01 0.11 -0.04 2.03 2.07 2qisA1 PRO 88 HG3 -0.05 0.14 0.13 -0.04 2.03 2.22 2qisA1 PRO 88 HD2 -0.04 0.02 0.21 -0.04 3.68 3.82 2qisA1 PRO 88 HD3 -0.06 0.25 0.24 -0.04 3.65 4.04 2qisA1 ARG 89 H -0.03 0.11 -0.22 -0.55 8.46 7.76 2qisA1 ARG 89 HA -0.01 0.07 0.38 -0.75 4.34 4.03 2qisA1 LYS 90 H -0.04 0.52 -0.40 -0.55 8.42 7.95 2qisA1 LYS 90 HA 0.00 0.10 0.79 -0.75 4.32 4.46 2qisA1 GLN 91 H -0.03 0.44 -0.32 -0.55 8.47 8.01 2qisA1 GLN 91 HA 0.10 0.08 0.58 -0.75 4.36 4.36 2qisA1 GLN 91 HB2 -0.03 0.13 0.19 -0.04 2.15 2.41 2qisA1 GLN 91 HB3 0.03 -0.08 0.14 -0.04 2.02 2.08 2qisA1 GLN 91 HG2 -0.26 -0.04 -0.14 -0.04 2.40 1.92 2qisA1 GLN 91 HG3 -0.19 0.09 -0.35 -0.04 2.39 1.90 2qisA1 GLN 91 HE21 -0.14 0.16 0.15 -0.04 6.97 7.11 2qisA1 GLN 91 HE22 -0.24 0.65 -0.08 -0.04 7.69 7.98 2qisA1 ASP 92 H 0.03 0.31 -0.49 -0.55 8.40 7.71 2qisA1 ASP 92 HA 0.01 0.14 0.39 -0.75 4.63 4.41 2qisA1 ASP 92 HB2 0.01 -0.12 0.15 -0.04 2.71 2.70 2qisA1 ASP 92 HB3 0.01 0.15 0.07 -0.04 2.70 2.88 2qisA1 ALA 93 H -0.00 0.16 0.17 -0.55 8.40 8.19 2qisA1 ALA 93 HA -0.05 0.14 0.36 -0.75 4.34 4.03 2qisA1 ALA 93 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 2qisA1 ASP 94 H -0.00 0.09 -0.06 -0.55 8.40 7.87 2qisA1 ASP 94 HA 0.01 0.10 0.48 -0.75 4.63 4.46 2qisA1 ASP 94 HB2 0.01 -0.03 0.06 -0.04 2.71 2.71 2qisA1 ASP 94 HB3 0.02 0.09 -0.01 -0.04 2.70 2.76 2qisA1 SER 95 H -0.01 0.07 -0.34 -0.55 8.46 7.63 2qisA1 SER 95 HA -0.01 0.08 0.54 -0.75 4.49 4.34 2qisA1 SER 95 HB2 0.08 0.05 0.09 -0.04 3.95 4.13 2qisA1 SER 95 HB3 0.31 0.05 -0.01 -0.04 3.93 4.24 2qisA1 LEU 96 H -0.21 0.51 -0.21 -0.55 8.37 7.91 2qisA1 LEU 96 HA -0.67 0.06 0.44 -0.75 4.35 3.42 2qisA1 LEU 96 HB2 -0.50 0.09 0.11 -0.04 1.64 1.30 2qisA1 LEU 96 HB3 -1.27 -0.06 -0.04 -0.04 1.64 0.24 2qisA1 LEU 96 HG -0.09 0.14 -0.08 -0.04 1.64 1.57 2qisA1 LEU 96 HD13 -0.08 -0.02 -0.03 -0.04 0.93 0.76 2qisA1 LEU 96 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.76 2qisA1 GLN 97 H -0.38 0.51 -0.09 -0.55 8.47 7.97 2qisA1 GLN 97 HA -0.20 0.01 0.45 -0.75 4.36 3.86 2qisA1 GLN 97 HB2 0.03 0.06 0.14 -0.04 2.15 2.35 2qisA1 GLN 97 HB3 0.06 0.14 0.14 -0.04 2.02 2.32 2qisA1 GLN 97 HG2 0.48 -0.00 -0.13 -0.04 2.40 2.71 2qisA1 GLN 97 HG3 0.51 -0.04 0.04 -0.04 2.39 2.86 2qisA1 GLN 97 HE21 0.19 -0.00 -0.02 -0.04 6.97 7.10 2qisA1 GLN 97 HE22 0.45 -0.02 -0.02 -0.04 7.69 8.06 2qisA1 ARG 98 H -0.14 0.48 -0.25 -0.55 8.46 8.00 2qisA1 ARG 98 HA -0.02 0.01 0.43 -0.75 4.34 4.00 2qisA1 ARG 98 HB2 -0.08 0.15 0.17 -0.04 1.90 2.10 2qisA1 ARG 98 HB3 0.06 -0.07 -0.01 -0.04 1.80 1.74 2qisA1 ARG 98 HG2 0.20 -0.01 0.01 -0.04 1.67 1.82 2qisA1 ARG 98 HG3 0.09 0.16 0.12 -0.04 1.67 2.00 2qisA1 ARG 98 HD2 0.21 -0.10 0.02 -0.04 3.22 3.31 2qisA1 ARG 98 HD3 0.09 0.16 0.10 -0.04 3.22 3.53 2qisA1 ALA 99 H -0.56 0.45 -0.26 -0.55 8.40 7.49 2qisA1 ALA 99 HA -0.35 -0.00 0.32 -0.75 4.34 3.55 2qisA1 ALA 99 HB3 -1.07 0.04 0.07 -0.04 1.41 0.41 2qisA1 TRP 100 H -0.41 0.64 -0.08 -0.55 7.97 7.57 2qisA1 TRP 100 HA 0.11 -0.02 0.45 -0.75 4.62 4.40 2qisA1 TRP 100 HB2 -0.72 0.13 0.13 -0.04 3.23 2.73 2qisA1 TRP 100 HB3 -0.32 -0.04 -0.01 -0.04 3.23 2.83 2qisA1 TRP 100 HD1 0.12 -0.07 -0.04 -0.04 7.22 7.19 2qisA1 TRP 100 HE1 0.03 -0.01 -0.07 -0.04 10.20 10.11 2qisA1 TRP 100 HE3 -0.62 -0.00 0.00 -0.04 7.59 6.93 2qisA1 TRP 100 HZ2 0.02 -0.02 -0.06 -0.04 7.44 7.34 2qisA1 TRP 100 HZ3 0.01 -0.03 -0.04 -0.04 7.13 7.03 2qisA1 TRP 100 HH2 0.02 -0.03 -0.04 -0.04 7.19 7.10 2qisA1 THR 101 H -0.01 0.59 -0.20 -0.55 8.28 8.12 2qisA1 THR 101 HA 0.23 -0.00 0.47 -0.75 4.39 4.34 2qisA1 THR 101 HB -0.24 0.12 0.15 -0.04 4.32 4.30 2qisA1 THR 101 HG23 -0.33 -0.02 -0.14 -0.04 1.22 0.69 2qisA1 VAL 102 H 0.02 0.68 -0.11 -0.55 8.24 8.28 2qisA1 VAL 102 HA 0.09 -0.02 0.38 -0.75 4.13 3.83 2qisA1 VAL 102 HB 0.02 0.12 0.09 -0.04 2.12 2.31 2qisA1 VAL 102 HG13 0.22 -0.02 -0.10 -0.04 0.97 1.03 2qisA1 VAL 102 HG23 0.08 0.04 -0.02 -0.04 0.95 1.02 2qisA1 GLY 103 H 0.15 0.60 -0.18 -0.55 8.43 8.46 2qisA1 GLY 103 HA2 0.07 -0.01 0.60 -0.51 4.01 4.16 2qisA1 GLY 103 HA3 0.18 0.13 0.36 -0.51 4.01 4.18 2qisA1 TRP 104 H 0.37 0.63 -0.12 -0.55 7.97 8.30 2qisA1 TRP 104 HA 0.25 -0.05 0.57 -0.75 4.62 4.63 2qisA1 TRP 104 HB2 0.05 0.17 0.18 -0.04 3.23 3.59 2qisA1 TRP 104 HB3 0.05 -0.05 0.00 -0.04 3.23 3.20 2qisA1 TRP 104 HD1 -0.07 0.12 -0.08 -0.04 7.22 7.14 2qisA1 TRP 104 HE1 -0.94 0.37 -0.01 -0.04 10.20 9.58 2qisA1 TRP 104 HE3 0.16 -0.07 0.07 -0.04 7.59 7.70 2qisA1 TRP 104 HZ2 -0.67 0.00 -0.02 -0.04 7.44 6.72 2qisA1 TRP 104 HZ3 -0.02 0.20 0.05 -0.04 7.13 7.32 2qisA1 TRP 104 HH2 -0.68 0.02 0.01 -0.04 7.19 6.50 2qisA1 CYS 105 H 0.22 0.55 -0.16 -0.55 8.50 8.56 2qisA1 CYS 105 HA 0.06 0.00 0.51 -0.75 4.58 4.40 2qisA1 CYS 105 HB2 0.04 0.21 0.18 -0.04 2.97 3.36 2qisA1 CYS 105 HB3 -0.58 -0.08 0.03 -0.04 2.97 2.30 2qisA1 VAL 106 H 0.28 0.51 -0.23 -0.55 8.24 8.25 2qisA1 VAL 106 HA 0.41 0.02 0.47 -0.75 4.13 4.28 2qisA1 VAL 106 HB 0.11 0.14 0.12 -0.04 2.12 2.45 2qisA1 VAL 106 HG13 0.07 -0.01 -0.14 -0.04 0.97 0.84 2qisA1 VAL 106 HG23 0.13 0.05 -0.02 -0.04 0.95 1.07 2qisA1 GLU 107 H 0.20 0.47 -0.07 -0.55 8.60 8.65 2qisA1 GLU 107 HA 0.18 -0.05 0.48 -0.75 4.29 4.14 2qisA1 GLU 107 HB2 0.40 0.19 0.20 -0.04 2.09 2.84 2qisA1 GLU 107 HB3 0.33 0.05 0.07 -0.04 1.99 2.40 2qisA1 GLU 107 HG2 -0.05 0.08 0.10 -0.04 2.34 2.43 2qisA1 GLU 107 HG3 -0.48 0.06 0.04 -0.04 2.34 1.92 2qisA1 LEU 108 H 0.29 0.60 -0.19 -0.55 8.37 8.53 2qisA1 LEU 108 HA 0.21 0.02 0.54 -0.75 4.35 4.37 2qisA1 LEU 108 HB2 0.12 0.07 0.18 -0.04 1.64 1.98 2qisA1 LEU 108 HB3 0.08 0.06 0.00 -0.04 1.64 1.75 2qisA1 LEU 108 HG 0.31 0.13 0.03 -0.04 1.64 2.07 2qisA1 LEU 108 HD13 0.04 -0.02 -0.13 -0.04 0.93 0.78 2qisA1 LEU 108 HD23 0.14 -0.02 0.01 -0.04 0.89 0.98 2qisA1 LEU 109 H 0.25 0.57 -0.12 -0.55 8.37 8.52 2qisA1 LEU 109 HA 0.24 0.00 0.46 -0.75 4.35 4.31 2qisA1 LEU 109 HB2 0.39 0.08 0.15 -0.04 1.64 2.23 2qisA1 LEU 109 HB3 0.35 0.09 0.11 -0.04 1.64 2.15 2qisA1 LEU 109 HG 0.51 -0.03 -0.10 -0.04 1.64 1.97 2qisA1 LEU 109 HD13 0.34 -0.02 0.05 -0.04 0.93 1.26 2qisA1 LEU 109 HD23 0.39 -0.01 -0.05 -0.04 0.89 1.19 2qisA1 GLN 110 H 0.26 0.53 -0.13 -0.55 8.47 8.58 2qisA1 GLN 110 HA 0.11 0.01 0.53 -0.75 4.36 4.26 2qisA1 GLN 110 HB2 0.38 0.02 0.12 -0.04 2.15 2.62 2qisA1 GLN 110 HB3 0.22 0.14 0.19 -0.04 2.02 2.53 2qisA1 GLN 110 HG2 0.18 0.03 -0.17 -0.04 2.40 2.40 2qisA1 GLN 110 HG3 0.29 -0.03 0.05 -0.04 2.39 2.66 2qisA1 GLN 110 HE21 0.05 -0.18 0.03 -0.04 6.97 6.84 2qisA1 GLN 110 HE22 0.13 0.12 0.05 -0.04 7.69 7.94 2qisA1 ALA 111 H 0.20 0.58 -0.17 -0.55 8.40 8.46 2qisA1 ALA 111 HA 0.13 0.02 0.32 -0.75 4.34 4.05 2qisA1 ALA 111 HB3 0.14 0.03 0.05 -0.04 1.41 1.59 2qisA1 PHE 112 H 0.23 0.61 -0.16 -0.55 8.34 8.46 2qisA1 PHE 112 HA -0.05 -0.03 0.46 -0.75 4.62 4.25 2qisA1 PHE 112 HB2 -0.08 -0.05 0.10 -0.04 3.15 3.08 2qisA1 PHE 112 HB3 -0.13 0.16 0.20 -0.04 3.06 3.24 2qisA1 PHE 112 HD2 -0.39 0.05 -0.08 -0.04 7.28 6.81 2qisA1 PHE 112 HE2 -0.48 -0.03 -0.06 -0.04 7.38 6.77 2qisA1 PHE 112 HZ -0.21 -0.02 -0.04 -0.04 7.32 7.01 2qisA1 PHE 113 H -0.05 0.56 -0.13 -0.55 8.34 8.16 2qisA1 PHE 113 HA -0.56 -0.02 0.41 -0.75 4.62 3.70 2qisA1 PHE 113 HB2 -0.27 0.14 0.21 -0.04 3.15 3.19 2qisA1 PHE 113 HB3 -0.24 -0.04 0.05 -0.04 3.06 2.79 2qisA1 PHE 113 HD2 -0.26 0.06 0.01 -0.04 7.28 7.05 2qisA1 PHE 113 HE2 0.03 -0.03 -0.02 -0.04 7.38 7.31 2qisA1 PHE 113 HZ 0.19 0.03 0.12 -0.04 7.32 7.62 2qisA1 LEU 114 H 0.08 0.60 -0.17 -0.55 8.37 8.33 2qisA1 LEU 114 HA 0.07 -0.01 0.33 -0.75 4.35 3.98 2qisA1 LEU 114 HB2 0.10 0.13 0.10 -0.04 1.64 1.94 2qisA1 LEU 114 HB3 0.10 -0.07 0.01 -0.04 1.64 1.63 2qisA1 LEU 114 HG 0.13 0.26 0.01 -0.04 1.64 2.01 2qisA1 LEU 114 HD13 0.12 -0.02 -0.06 -0.04 0.93 0.93 2qisA1 LEU 114 HD23 0.12 -0.03 -0.07 -0.04 0.89 0.87 2qisA1 VAL 115 H 0.06 0.69 -0.02 -0.55 8.24 8.42 2qisA1 VAL 115 HA 0.16 -0.04 0.42 -0.75 4.13 3.92 2qisA1 VAL 115 HB 0.09 0.14 0.18 -0.04 2.12 2.48 2qisA1 VAL 115 HG13 0.25 -0.04 -0.14 -0.04 0.97 1.01 2qisA1 VAL 115 HG23 0.09 0.03 0.03 -0.04 0.95 1.06 2qisA1 ALA 116 H -0.06 0.47 -0.19 -0.55 8.40 8.07 2qisA1 ALA 116 HA -0.04 -0.00 0.40 -0.75 4.34 3.95 2qisA1 ALA 116 HB3 -0.12 0.03 0.09 -0.04 1.41 1.36 2qisA1 ASP 117 H -0.01 0.55 -0.08 -0.55 8.40 8.31 2qisA1 ASP 117 HA -0.01 0.01 0.33 -0.75 4.63 4.20 2qisA1 ASP 117 HB2 0.03 0.07 0.11 -0.04 2.71 2.87 2qisA1 ASP 117 HB3 0.04 0.04 0.16 -0.04 2.70 2.89 2qisA1 ASP 118 H 0.03 0.65 -0.21 -0.55 8.40 8.32 2qisA1 ASP 118 HA 0.05 -0.01 0.38 -0.75 4.63 4.29 2qisA1 ASP 118 HB2 0.15 0.15 0.11 -0.04 2.71 3.07 2qisA1 ASP 118 HB3 0.29 -0.07 -0.07 -0.04 2.70 2.81 2qisA1 ILE 119 H -0.22 0.35 -0.25 -0.55 8.25 7.59 2qisA1 ILE 119 HA -1.36 0.02 0.46 -0.75 4.18 2.54 2qisA1 ILE 119 HB -0.20 0.17 0.17 -0.04 1.89 1.98 2qisA1 ILE 119 HG12 -0.58 -0.07 -0.02 -0.04 1.49 0.78 2qisA1 ILE 119 HG13 -0.29 0.17 0.10 -0.04 1.21 1.15 2qisA1 ILE 119 HG23 -0.23 -0.02 -0.12 -0.04 0.93 0.52 2qisA1 ILE 119 HD13 -0.02 -0.04 -0.10 -0.04 0.88 0.68 2qisA1 MET 120 H -0.12 0.53 -0.04 -0.55 8.47 8.29 2qisA1 MET 120 HA -0.07 0.04 0.42 -0.75 4.52 4.16 2qisA1 MET 120 HB2 -0.03 0.04 0.08 -0.04 2.15 2.19 2qisA1 MET 120 HB3 -0.02 -0.00 0.03 -0.04 2.03 2.00 2qisA1 MET 120 HG2 -0.04 -0.04 0.01 -0.04 2.63 2.52 2qisA1 MET 120 HG3 -0.06 0.12 0.06 -0.04 2.56 2.65 2qisA1 MET 120 HE3 -0.01 -0.01 -0.16 -0.04 2.10 1.88 2qisA1 ASP 121 H -0.04 0.56 -0.15 -0.55 8.40 8.23 2qisA1 ASP 121 HA -0.00 0.19 0.80 -0.75 4.63 4.87 2qisA1 ASP 121 HB2 0.02 0.01 0.04 -0.04 2.71 2.73 2qisA1 ASP 121 HB3 0.01 -0.11 0.08 -0.04 2.70 2.64 2qisA1 SER 122 H -0.04 0.37 -0.45 -0.55 8.46 7.79 2qisA1 SER 122 HA 0.13 0.06 0.33 -0.75 4.49 4.25 2qisA1 SER 122 HB2 0.03 0.10 0.03 -0.04 3.95 4.07 2qisA1 SER 122 HB3 0.07 -0.09 0.17 -0.04 3.93 4.04 2qisA1 SER 123 H 0.13 0.40 -0.08 -0.55 8.46 8.37 2qisA1 SER 123 HA 0.07 0.13 0.45 -0.75 4.49 4.39 2qisA1 SER 123 HB2 0.14 -0.05 0.05 -0.04 3.95 4.05 2qisA1 SER 123 HB3 0.09 -0.05 0.10 -0.04 3.93 4.03 2qisA1 LEU 124 H 0.05 0.07 0.21 -0.55 8.37 8.16 2qisA1 LEU 124 HA -0.00 0.21 0.81 -0.75 4.35 4.61 2qisA1 LEU 124 HB2 0.01 -0.08 0.17 -0.04 1.64 1.70 2qisA1 LEU 124 HB3 -0.00 -0.01 0.01 -0.04 1.64 1.60 2qisA1 LEU 124 HG 0.02 0.09 -0.02 -0.04 1.64 1.68 2qisA1 LEU 124 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 2qisA1 LEU 124 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.82 2qisA1 THR 125 H 0.04 0.06 0.25 -0.55 8.28 8.09 2qisA1 THR 125 HA 0.06 0.21 1.02 -0.75 4.39 4.93 2qisA1 THR 125 HB 0.03 0.16 -0.16 -0.04 4.32 4.31 2qisA1 THR 125 HG23 0.02 -0.01 -0.33 -0.04 1.22 0.85 2qisA1 ARG 126 H 0.07 0.90 0.20 -0.55 8.46 9.08 2qisA1 ARG 126 HA 0.05 0.02 0.60 -0.75 4.34 4.26 2qisA1 ARG 126 HB2 0.10 0.04 -0.09 -0.04 1.90 1.91 2qisA1 ARG 126 HB3 0.14 -0.05 -0.12 -0.04 1.80 1.73 2qisA1 ARG 126 HG2 0.12 -0.02 -0.10 -0.04 1.67 1.63 2qisA1 ARG 126 HG3 0.06 0.09 -0.31 -0.04 1.67 1.48 2qisA1 ARG 126 HD2 0.08 0.00 -0.06 -0.04 3.22 3.20 2qisA1 ARG 126 HD3 0.06 -0.02 -0.01 -0.04 3.22 3.22 2qisA1 ARG 127 H 0.02 0.13 0.05 -0.55 8.46 8.11 2qisA1 ARG 127 HA -0.01 0.04 0.34 -0.75 4.34 3.95 2qisA1 ARG 127 HB2 -0.02 0.15 -0.16 -0.04 1.90 1.82 2qisA1 ARG 127 HB3 -0.05 0.09 0.12 -0.04 1.80 1.93 2qisA1 ARG 127 HG2 -0.04 -0.00 -0.09 -0.04 1.67 1.50 2qisA1 ARG 127 HG3 0.01 -0.09 -0.06 -0.04 1.67 1.49 2qisA1 ARG 127 HD2 0.01 0.10 -0.19 -0.04 3.22 3.10 2qisA1 ARG 127 HD3 -0.04 -0.06 -0.36 -0.04 3.22 2.72 2qisA1 GLY 128 H 0.01 0.62 -0.08 -0.55 8.43 8.43 2qisA1 GLY 128 HA2 0.00 -0.07 0.24 -0.51 4.01 3.68 2qisA1 GLY 128 HA3 -0.01 0.08 0.39 -0.51 4.01 3.96 2qisA1 GLN 129 H 0.01 0.50 -0.40 -0.55 8.47 8.04 2qisA1 GLN 129 HA 0.04 0.11 0.87 -0.75 4.36 4.62 2qisA1 GLN 129 HB2 0.09 -0.04 0.12 -0.04 2.15 2.28 2qisA1 GLN 129 HB3 -0.02 -0.01 -0.00 -0.04 2.02 1.94 2qisA1 GLN 129 HG2 -0.09 0.13 -0.02 -0.04 2.40 2.38 2qisA1 GLN 129 HG3 -0.05 0.04 -0.05 -0.04 2.39 2.30 2qisA1 GLN 129 HE21 -1.02 0.10 0.16 -0.04 6.97 6.17 2qisA1 GLN 129 HE22 -0.48 -0.04 0.05 -0.04 7.69 7.18 2qisA1 ILE 130 H 0.11 0.09 0.12 -0.55 8.25 8.02 2qisA1 ILE 130 HA 0.05 0.14 0.64 -0.75 4.18 4.26 2qisA1 ILE 130 HB 0.04 -0.05 0.13 -0.04 1.89 1.97 2qisA1 ILE 130 HG12 -0.06 0.10 -0.15 -0.04 1.49 1.34 2qisA1 ILE 130 HG13 -0.04 0.10 0.13 -0.04 1.21 1.36 2qisA1 ILE 130 HG23 0.12 0.00 -0.05 -0.04 0.93 0.96 2qisA1 ILE 130 HD13 -0.07 -0.01 -0.09 -0.04 0.88 0.67 2qisA1 CYS 131 H 0.06 0.58 0.18 -0.55 8.50 8.77 2qisA1 CYS 131 HA 0.25 0.08 0.34 -0.75 4.58 4.50 2qisA1 CYS 131 HB2 0.00 0.06 -0.09 -0.04 2.97 2.90 2qisA1 CYS 131 HB3 0.36 -0.10 -0.10 -0.04 2.97 3.09 2qisA1 TRP 132 H 0.47 0.16 0.10 -0.55 7.97 8.16 2qisA1 TRP 132 HA -0.25 0.14 0.31 -0.75 4.62 4.07 2qisA1 TRP 132 HB2 0.12 0.10 0.09 -0.04 3.23 3.50 2qisA1 TRP 132 HB3 0.11 -0.06 0.11 -0.04 3.23 3.35 2qisA1 TRP 132 HD1 0.06 -0.02 -0.07 -0.04 7.22 7.14 2qisA1 TRP 132 HE1 0.01 -0.06 -0.10 -0.04 10.20 10.02 2qisA1 TRP 132 HE3 -1.39 0.06 -0.00 -0.04 7.59 6.21 2qisA1 TRP 132 HZ2 -0.03 -0.02 -0.09 -0.04 7.44 7.26 2qisA1 TRP 132 HZ3 -0.47 0.03 -0.05 -0.04 7.13 6.60 2qisA1 TRP 132 HH2 -0.08 -0.01 -0.11 -0.04 7.19 6.95 2qisA1 TYR 133 H 0.38 0.10 -0.23 -0.55 8.29 7.99 2qisA1 TYR 133 HA -0.28 0.09 0.36 -0.75 4.56 3.97 2qisA1 TYR 133 HB2 -0.04 0.02 -0.01 -0.04 3.06 2.99 2qisA1 TYR 133 HB3 0.04 -0.00 0.02 -0.04 2.98 3.00 2qisA1 TYR 133 HD2 0.02 -0.11 -0.17 -0.04 7.15 6.85 2qisA1 TYR 133 HE2 0.02 0.00 -0.15 -0.04 6.85 6.68 2qisA1 GLN 134 H -0.41 0.31 -0.52 -0.55 8.47 7.31 2qisA1 GLN 134 HA -0.47 0.05 0.53 -0.75 4.36 3.72 2qisA1 GLN 134 HB2 -0.26 0.15 0.03 -0.04 2.15 2.03 2qisA1 GLN 134 HB3 -0.25 -0.05 0.09 -0.04 2.02 1.77 2qisA1 GLN 134 HG2 -1.53 -0.12 -0.09 -0.04 2.40 0.62 2qisA1 GLN 134 HG3 -0.34 0.09 0.11 -0.04 2.39 2.21 2qisA1 GLN 134 HE21 -0.06 -0.07 -0.03 -0.04 6.97 6.77 2qisA1 GLN 134 HE22 -0.09 0.37 -0.01 -0.04 7.69 7.92 2qisA1 LYS 135 H -0.33 0.35 -0.36 -0.55 8.42 7.53 2qisA1 LYS 135 HA -0.17 0.06 0.40 -0.75 4.32 3.86 2qisA1 LYS 135 HB2 -0.60 0.37 0.21 -0.04 1.87 1.81 2qisA1 LYS 135 HB3 -0.46 -0.01 -0.08 -0.04 1.79 1.21 2qisA1 LYS 135 HG2 -0.11 -0.03 0.03 -0.04 1.46 1.30 2qisA1 LYS 135 HG3 -0.22 0.06 -0.05 -0.04 1.46 1.21 2qisA1 LYS 135 HD2 -0.46 -0.02 -0.01 -0.04 1.69 1.16 2qisA1 LYS 135 HD3 -0.49 -0.01 -0.03 -0.04 1.68 1.11 2qisA1 LYS 135 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 2qisA1 LYS 135 HE3 0.13 -0.01 -0.01 -0.04 2.99 3.06 2qisA1 PRO 136 HA -0.12 -0.01 0.47 -0.51 4.44 4.27 2qisA1 PRO 136 HB2 -0.08 0.01 0.08 -0.04 2.28 2.25 2qisA1 PRO 136 HB3 -0.07 0.00 0.11 -0.04 2.02 2.02 2qisA1 PRO 136 HG2 -0.06 0.01 0.11 -0.04 2.03 2.06 2qisA1 PRO 136 HG3 -0.07 0.06 0.14 -0.04 2.03 2.11 2qisA1 PRO 136 HD2 -0.10 0.06 0.22 -0.04 3.68 3.83 2qisA1 PRO 136 HD3 -0.10 0.25 0.28 -0.04 3.65 4.04 2qisA1 GLY 137 H -0.11 0.10 0.14 -0.55 8.43 8.01 2qisA1 GLY 137 HA2 -0.09 -0.03 0.33 -0.51 4.01 3.70 2qisA1 GLY 137 HA3 -0.12 0.14 0.54 -0.51 4.01 4.06 2qisA1 VAL 138 H -0.29 0.66 -0.35 -0.55 8.24 7.71 2qisA1 VAL 138 HA -0.28 0.10 0.83 -0.75 4.13 4.02 2qisA1 VAL 138 HB -0.66 0.16 0.18 -0.04 2.12 1.75 2qisA1 VAL 138 HG13 -0.90 -0.01 -0.22 -0.04 0.97 -0.20 2qisA1 VAL 138 HG23 -1.19 0.01 -0.12 -0.04 0.95 -0.39 2qisA1 GLY 139 H -0.23 0.41 0.13 -0.55 8.43 8.18 2qisA1 GLY 139 HA2 -0.02 0.31 0.42 -0.51 4.01 4.22 2qisA1 GLY 139 HA3 -0.05 -0.06 0.33 -0.51 4.01 3.73 2qisA1 LEU 140 H 0.00 0.16 0.21 -0.55 8.37 8.20 2qisA1 LEU 140 HA 0.04 0.09 0.31 -0.75 4.35 4.04 2qisA1 LEU 140 HB2 0.01 0.03 0.11 -0.04 1.64 1.75 2qisA1 LEU 140 HB3 0.02 -0.00 0.13 -0.04 1.64 1.74 2qisA1 LEU 140 HG 0.03 -0.01 0.08 -0.04 1.64 1.70 2qisA1 LEU 140 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 2qisA1 LEU 140 HD23 0.02 0.02 -0.03 -0.04 0.89 0.85 2qisA1 ASP 141 H -0.01 0.36 -0.18 -0.55 8.40 8.02 2qisA1 ASP 141 HA 0.04 0.01 0.63 -0.75 4.63 4.56 2qisA1 ASP 141 HB2 -0.03 0.27 0.06 -0.04 2.71 2.98 2qisA1 ASP 141 HB3 0.04 -0.07 0.07 -0.04 2.70 2.70 2qisA1 ALA 142 H 0.03 0.57 -0.42 -0.55 8.40 8.04 2qisA1 ALA 142 HA 0.36 0.00 0.34 -0.75 4.34 4.28 2qisA1 ALA 142 HB3 0.18 0.02 -0.05 -0.04 1.41 1.53 2qisA1 ILE 143 H 0.08 0.51 -0.38 -0.55 8.25 7.91 2qisA1 ILE 143 HA 0.08 0.05 0.48 -0.75 4.18 4.03 2qisA1 ILE 143 HB 0.05 0.09 0.15 -0.04 1.89 2.14 2qisA1 ILE 143 HG12 0.02 -0.01 0.05 -0.04 1.49 1.51 2qisA1 ILE 143 HG13 0.03 -0.03 0.09 -0.04 1.21 1.26 2qisA1 ILE 143 HG23 0.05 -0.01 -0.07 -0.04 0.93 0.86 2qisA1 ILE 143 HD13 0.01 0.00 0.05 -0.04 0.88 0.91 2qisA1 ASN 144 H 0.08 0.31 -0.11 -0.55 8.53 8.27 2qisA1 ASN 144 HA 0.07 0.05 0.36 -0.75 4.76 4.48 2qisA1 ASN 144 HB2 0.05 -0.01 0.11 -0.04 2.88 2.99 2qisA1 ASN 144 HB3 0.07 0.11 0.11 -0.04 2.79 3.05 2qisA1 ASN 144 HD21 0.03 -0.01 -0.06 -0.04 7.03 6.95 2qisA1 ASN 144 HD22 0.05 0.04 -0.11 -0.04 7.74 7.68 2qisA1 ASP 145 H 0.15 0.45 -0.09 -0.55 8.40 8.37 2qisA1 ASP 145 HA 0.10 0.01 0.42 -0.75 4.63 4.41 2qisA1 ASP 145 HB2 0.35 0.09 0.08 -0.04 2.71 3.19 2qisA1 ASP 145 HB3 0.14 -0.01 -0.03 -0.04 2.70 2.76 2qisA1 ALA 146 H 0.15 0.58 -0.32 -0.55 8.40 8.27 2qisA1 ALA 146 HA 0.15 0.01 0.47 -0.75 4.34 4.22 2qisA1 ALA 146 HB3 0.16 0.05 0.13 -0.04 1.41 1.71 2qisA1 ASN 147 H 0.12 0.44 -0.08 -0.55 8.53 8.47 2qisA1 ASN 147 HA -0.06 -0.01 0.45 -0.75 4.76 4.38 2qisA1 ASN 147 HB2 0.04 0.13 0.19 -0.04 2.88 3.20 2qisA1 ASN 147 HB3 -0.00 -0.06 0.04 -0.04 2.79 2.72 2qisA1 ASN 147 HD21 0.07 -0.03 -0.05 -0.04 7.03 6.97 2qisA1 ASN 147 HD22 0.05 -0.05 -0.02 -0.04 7.74 7.68 2qisA1 LEU 148 H 0.04 0.60 -0.18 -0.55 8.37 8.28 2qisA1 LEU 148 HA -0.01 -0.02 0.48 -0.75 4.35 4.04 2qisA1 LEU 148 HB2 0.03 0.14 0.17 -0.04 1.64 1.94 2qisA1 LEU 148 HB3 0.00 -0.02 -0.06 -0.04 1.64 1.53 2qisA1 LEU 148 HG 0.02 0.01 -0.01 -0.04 1.64 1.62 2qisA1 LEU 148 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 2qisA1 LEU 148 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.83 2qisA1 LEU 149 H 0.02 0.51 -0.11 -0.55 8.37 8.25 2qisA1 LEU 149 HA -0.00 -0.01 0.44 -0.75 4.35 4.03 2qisA1 LEU 149 HB2 0.10 0.17 0.19 -0.04 1.64 2.06 2qisA1 LEU 149 HB3 0.08 0.01 0.02 -0.04 1.64 1.71 2qisA1 LEU 149 HG 0.00 0.14 0.02 -0.04 1.64 1.76 2qisA1 LEU 149 HD13 0.04 -0.02 -0.18 -0.04 0.93 0.72 2qisA1 LEU 149 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 2qisA1 GLU 150 H -0.19 0.48 -0.15 -0.55 8.60 8.19 2qisA1 GLU 150 HA -0.27 0.00 0.39 -0.75 4.29 3.65 2qisA1 GLU 150 HB2 -1.74 0.01 0.13 -0.04 2.09 0.45 2qisA1 GLU 150 HB3 -0.50 0.21 0.19 -0.04 1.99 1.85 2qisA1 GLU 150 HG2 -0.11 -0.04 -0.17 -0.04 2.34 1.98 2qisA1 GLU 150 HG3 -0.53 -0.03 0.04 -0.04 2.34 1.78 2qisA1 ALA 151 H -0.09 0.60 -0.06 -0.55 8.40 8.30 2qisA1 ALA 151 HA 0.10 -0.05 0.42 -0.75 4.34 4.05 2qisA1 ALA 151 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 2qisA1 CYS 152 H -0.04 0.54 -0.29 -0.55 8.50 8.17 2qisA1 CYS 152 HA -0.02 -0.01 0.42 -0.75 4.58 4.21 2qisA1 CYS 152 HB2 -0.03 0.28 0.16 -0.04 2.97 3.34 2qisA1 CYS 152 HB3 -0.04 -0.08 -0.01 -0.04 2.97 2.81 2qisA1 ILE 153 H -0.15 0.47 -0.30 -0.55 8.25 7.72 2qisA1 ILE 153 HA -0.26 0.00 0.42 -0.75 4.18 3.60 2qisA1 ILE 153 HB -0.76 0.18 0.19 -0.04 1.89 1.46 2qisA1 ILE 153 HG12 -0.16 -0.01 0.12 -0.04 1.49 1.40 2qisA1 ILE 153 HG13 -0.14 0.17 0.11 -0.04 1.21 1.31 2qisA1 ILE 153 HG23 -1.12 -0.04 -0.12 -0.04 0.93 -0.39 2qisA1 ILE 153 HD13 -0.02 -0.03 0.01 -0.04 0.88 0.80 2qisA1 TYR 154 H -0.17 0.35 -0.12 -0.55 8.29 7.79 2qisA1 TYR 154 HA -0.05 -0.01 0.34 -0.75 4.56 4.09 2qisA1 TYR 154 HB2 -0.04 0.11 0.09 -0.04 3.06 3.19 2qisA1 TYR 154 HB3 -0.02 -0.03 0.06 -0.04 2.98 2.95 2qisA1 TYR 154 HD2 -0.07 0.03 0.03 -0.04 7.15 7.10 2qisA1 TYR 154 HE2 -0.02 0.04 -0.01 -0.04 6.85 6.83 2qisA1 ARG 155 H 0.04 0.44 -0.19 -0.55 8.46 8.19 2qisA1 ARG 155 HA 0.06 0.02 0.56 -0.75 4.34 4.23 2qisA1 ARG 155 HB2 0.01 0.14 0.13 -0.04 1.90 2.13 2qisA1 ARG 155 HB3 0.02 -0.02 0.01 -0.04 1.80 1.77 2qisA1 ARG 155 HG2 0.04 -0.07 0.01 -0.04 1.67 1.61 2qisA1 ARG 155 HG3 0.02 0.26 -0.03 -0.04 1.67 1.89 2qisA1 ARG 155 HD2 0.00 -0.02 -0.07 -0.04 3.22 3.09 2qisA1 ARG 155 HD3 0.00 0.03 -0.01 -0.04 3.22 3.20 2qisA1 LEU 156 H -0.02 0.63 -0.13 -0.55 8.37 8.30 2qisA1 LEU 156 HA 0.15 0.03 0.40 -0.75 4.35 4.18 2qisA1 LEU 156 HB2 -0.05 0.13 0.17 -0.04 1.64 1.84 2qisA1 LEU 156 HB3 -0.01 -0.08 -0.03 -0.04 1.64 1.49 2qisA1 LEU 156 HG -0.01 0.13 0.05 -0.04 1.64 1.77 2qisA1 LEU 156 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.77 2qisA1 LEU 156 HD23 0.06 -0.01 -0.02 -0.04 0.89 0.88 2qisA1 LEU 157 H -0.02 0.60 -0.04 -0.55 8.37 8.37 2qisA1 LEU 157 HA 0.14 -0.01 0.36 -0.75 4.35 4.09 2qisA1 LEU 157 HB2 0.10 0.06 0.09 -0.04 1.64 1.85 2qisA1 LEU 157 HB3 0.26 -0.04 -0.03 -0.04 1.64 1.78 2qisA1 LEU 157 HG -0.26 0.20 0.02 -0.04 1.64 1.56 2qisA1 LEU 157 HD13 -0.31 -0.03 -0.17 -0.04 0.93 0.39 2qisA1 LEU 157 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.80 2qisA1 LYS 158 H 0.17 0.53 -0.26 -0.55 8.42 8.30 2qisA1 LYS 158 HA -0.01 -0.03 0.46 -0.75 4.32 3.99 2qisA1 LYS 158 HB2 0.18 0.06 0.14 -0.04 1.87 2.20 2qisA1 LYS 158 HB3 0.07 0.11 0.13 -0.04 1.79 2.06 2qisA1 LYS 158 HG2 -0.02 0.01 -0.11 -0.04 1.46 1.29 2qisA1 LYS 158 HG3 0.01 -0.06 0.06 -0.04 1.46 1.42 2qisA1 LYS 158 HD2 0.09 -0.03 -0.00 -0.04 1.69 1.71 2qisA1 LYS 158 HD3 0.05 0.03 -0.01 -0.04 1.68 1.71 2qisA1 LYS 158 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 2qisA1 LYS 158 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 2qisA1 LEU 159 H 0.08 0.58 -0.07 -0.55 8.37 8.41 2qisA1 LEU 159 HA -0.06 0.01 0.37 -0.75 4.35 3.91 2qisA1 LEU 159 HB2 0.14 0.07 0.17 -0.04 1.64 1.97 2qisA1 LEU 159 HB3 -0.15 -0.06 0.01 -0.04 1.64 1.40 2qisA1 LEU 159 HG 0.01 0.06 0.09 -0.04 1.64 1.76 2qisA1 LEU 159 HD13 0.02 -0.02 -0.13 -0.04 0.93 0.76 2qisA1 LEU 159 HD23 -0.06 -0.02 0.01 -0.04 0.89 0.78 2qisA1 TYR 160 H 0.22 0.40 -0.24 -0.55 8.29 8.13 2qisA1 TYR 160 HA -0.01 0.16 0.78 -0.75 4.56 4.74 2qisA1 TYR 160 HB2 0.05 0.12 0.04 -0.04 3.06 3.24 2qisA1 TYR 160 HB3 0.05 -0.07 -0.03 -0.04 2.98 2.89 2qisA1 TYR 160 HD2 0.04 0.06 -0.04 -0.04 7.15 7.17 2qisA1 TYR 160 HE2 0.08 -0.02 -0.06 -0.04 6.85 6.80 2qisA1 CYS 161 H 0.08 0.56 0.07 -0.55 8.50 8.65 2qisA1 CYS 161 HA 0.00 0.19 1.02 -0.75 4.58 5.04 2qisA1 CYS 161 HB2 0.26 0.16 0.11 -0.04 2.97 3.45 2qisA1 CYS 161 HB3 0.16 -0.12 0.12 -0.04 2.97 3.09 2qisA1 ARG 162 H -0.25 0.36 0.01 -0.55 8.46 8.02 2qisA1 ARG 162 HA -1.78 -0.01 0.24 -0.75 4.34 2.04 2qisA1 ARG 162 HB2 -0.48 0.06 0.24 -0.04 1.90 1.68 2qisA1 ARG 162 HB3 -0.28 0.04 0.10 -0.04 1.80 1.62 2qisA1 ARG 162 HG2 -0.22 -0.01 -0.11 -0.04 1.67 1.29 2qisA1 ARG 162 HG3 -0.51 -0.05 0.12 -0.04 1.67 1.20 2qisA1 ARG 162 HD2 -0.15 -0.01 0.04 -0.04 3.22 3.06 2qisA1 ARG 162 HD3 -0.10 0.01 -0.00 -0.04 3.22 3.09 2qisA1 GLU 163 H -0.20 0.10 -0.36 -0.55 8.60 7.60 2qisA1 GLU 163 HA -0.13 0.18 0.73 -0.75 4.29 4.32 2qisA1 GLU 163 HB2 -0.09 0.01 0.00 -0.04 2.09 1.97 2qisA1 GLU 163 HB3 -0.08 -0.01 0.12 -0.04 1.99 1.98 2qisA1 GLU 163 HG2 -0.12 -0.03 -0.10 -0.04 2.34 2.05 2qisA1 GLU 163 HG3 -0.08 -0.00 -0.02 -0.04 2.34 2.20 2qisA1 GLN 164 H -0.23 0.47 -0.25 -0.55 8.47 7.91 2qisA1 GLN 164 HA -0.19 0.16 0.63 -0.75 4.36 4.21 2qisA1 GLN 164 HB2 -0.74 0.08 0.12 -0.04 2.15 1.57 2qisA1 GLN 164 HB3 -1.13 -0.05 0.08 -0.04 2.02 0.88 2qisA1 GLN 164 HG2 -0.16 -0.07 0.02 -0.04 2.40 2.15 2qisA1 GLN 164 HG3 -0.15 0.02 0.07 -0.04 2.39 2.29 2qisA1 GLN 164 HE21 -0.01 -0.02 -0.05 -0.04 6.97 6.85 2qisA1 GLN 164 HE22 -0.05 -0.01 -0.09 -0.04 7.69 7.51 2qisA1 PRO 165 HA -0.02 0.11 0.34 -0.51 4.44 4.37 2qisA1 PRO 165 HB2 0.07 0.02 0.05 -0.04 2.28 2.38 2qisA1 PRO 165 HB3 0.02 0.04 0.13 -0.04 2.02 2.17 2qisA1 PRO 165 HG2 0.13 0.06 0.09 -0.04 2.03 2.28 2qisA1 PRO 165 HG3 0.05 0.06 0.11 -0.04 2.03 2.22 2qisA1 PRO 165 HD2 -0.14 0.10 0.24 -0.04 3.68 3.83 2qisA1 PRO 165 HD3 -0.05 0.19 0.26 -0.04 3.65 4.01 2qisA1 TYR 166 H -0.37 0.15 -0.29 -0.55 8.29 7.23 2qisA1 TYR 166 HA 0.05 0.11 0.65 -0.75 4.56 4.61 2qisA1 TYR 166 HB2 0.12 -0.10 -0.02 -0.04 3.06 3.01 2qisA1 TYR 166 HB3 0.13 0.21 -0.04 -0.04 2.98 3.24 2qisA1 TYR 166 HD2 0.12 -0.01 -0.17 -0.04 7.15 7.05 2qisA1 TYR 166 HE2 0.10 0.03 -0.00 -0.04 6.85 6.94 2qisA1 TYR 167 H -0.00 0.55 -0.35 -0.55 8.29 7.93 2qisA1 TYR 167 HA 0.06 0.02 0.28 -0.75 4.56 4.17 2qisA1 TYR 167 HB2 -0.11 0.31 0.11 -0.04 3.06 3.33 2qisA1 TYR 167 HB3 -0.04 -0.03 0.09 -0.04 2.98 2.96 2qisA1 TYR 167 HD2 0.02 -0.00 -0.10 -0.04 7.15 7.03 2qisA1 TYR 167 HE2 0.03 -0.05 -0.29 -0.04 6.85 6.49 2qisA1 LEU 168 H 0.04 0.23 -0.11 -0.55 8.37 7.98 2qisA1 LEU 168 HA -0.25 0.05 0.44 -0.75 4.35 3.83 2qisA1 LEU 168 HB2 -0.04 0.06 0.08 -0.04 1.64 1.70 2qisA1 LEU 168 HB3 -0.03 0.04 0.05 -0.04 1.64 1.65 2qisA1 LEU 168 HG -0.06 -0.03 -0.16 -0.04 1.64 1.35 2qisA1 LEU 168 HD13 -0.09 -0.01 0.04 -0.04 0.93 0.83 2qisA1 LEU 168 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 2qisA1 ASN 169 H -0.06 0.15 -0.31 -0.55 8.53 7.77 2qisA1 ASN 169 HA -0.26 0.01 0.40 -0.75 4.76 4.17 2qisA1 ASN 169 HB2 -0.22 0.14 0.11 -0.04 2.88 2.87 2qisA1 ASN 169 HB3 -1.39 0.01 -0.03 -0.04 2.79 1.33 2qisA1 ASN 169 HD21 0.05 0.00 0.00 -0.04 7.03 7.04 2qisA1 ASN 169 HD22 0.04 0.04 0.01 -0.04 7.74 7.79 2qisA1 LEU 170 H 0.04 0.57 -0.19 -0.55 8.37 8.24 2qisA1 LEU 170 HA 0.16 0.03 0.45 -0.75 4.35 4.22 2qisA1 LEU 170 HB2 0.22 0.15 0.12 -0.04 1.64 2.09 2qisA1 LEU 170 HB3 0.29 -0.05 -0.04 -0.04 1.64 1.81 2qisA1 LEU 170 HG 0.31 0.09 -0.04 -0.04 1.64 1.96 2qisA1 LEU 170 HD13 0.29 -0.00 -0.07 -0.04 0.93 1.11 2qisA1 LEU 170 HD23 0.23 0.02 -0.00 -0.04 0.89 1.09 2qisA1 ILE 171 H -0.05 0.59 -0.02 -0.55 8.25 8.22 2qisA1 ILE 171 HA 0.20 0.00 0.38 -0.75 4.18 4.02 2qisA1 ILE 171 HB -0.16 0.07 0.18 -0.04 1.89 1.95 2qisA1 ILE 171 HG12 -0.05 -0.05 0.02 -0.04 1.49 1.37 2qisA1 ILE 171 HG13 -0.45 0.17 0.05 -0.04 1.21 0.94 2qisA1 ILE 171 HG23 -0.03 -0.02 -0.10 -0.04 0.93 0.74 2qisA1 ILE 171 HD13 -0.67 -0.01 -0.07 -0.04 0.88 0.08 2qisA1 GLU 172 H -0.02 0.65 -0.20 -0.55 8.60 8.48 2qisA1 GLU 172 HA 0.04 -0.03 0.27 -0.75 4.29 3.82 2qisA1 GLU 172 HB2 -0.05 0.14 0.14 -0.04 2.09 2.27 2qisA1 GLU 172 HB3 -0.00 -0.06 0.01 -0.04 1.99 1.90 2qisA1 GLU 172 HG2 -0.02 -0.06 0.00 -0.04 2.34 2.22 2qisA1 GLU 172 HG3 -0.05 0.11 0.04 -0.04 2.34 2.40 2qisA1 LEU 173 H 0.06 0.57 -0.19 -0.55 8.37 8.27 2qisA1 LEU 173 HA 0.12 -0.04 0.43 -0.75 4.35 4.11 2qisA1 LEU 173 HB2 0.14 0.05 0.09 -0.04 1.64 1.88 2qisA1 LEU 173 HB3 0.11 0.11 0.20 -0.04 1.64 2.01 2qisA1 LEU 173 HG -0.17 -0.02 -0.28 -0.04 1.64 1.13 2qisA1 LEU 173 HD13 0.15 -0.03 -0.03 -0.04 0.93 0.98 2qisA1 LEU 173 HD23 0.08 0.03 -0.13 -0.04 0.89 0.83 2qisA1 PHE 174 H 0.38 0.70 -0.05 -0.55 8.34 8.81 2qisA1 PHE 174 HA 0.17 0.02 0.53 -0.75 4.62 4.59 2qisA1 PHE 174 HB2 0.16 0.15 0.14 -0.04 3.15 3.56 2qisA1 PHE 174 HB3 0.12 -0.04 -0.02 -0.04 3.06 3.08 2qisA1 PHE 174 HD2 0.06 0.14 -0.00 -0.04 7.28 7.44 2qisA1 PHE 174 HE2 0.06 0.01 -0.22 -0.04 7.38 7.19 2qisA1 PHE 174 HZ 0.05 0.09 -0.07 -0.04 7.32 7.35 2qisA1 LEU 175 H 0.30 0.58 -0.13 -0.55 8.37 8.57 2qisA1 LEU 175 HA 0.25 0.04 0.44 -0.75 4.35 4.34 2qisA1 LEU 175 HB2 0.09 0.07 0.13 -0.04 1.64 1.90 2qisA1 LEU 175 HB3 0.06 -0.05 0.02 -0.04 1.64 1.63 2qisA1 LEU 175 HG 0.14 0.15 0.06 -0.04 1.64 1.95 2qisA1 LEU 175 HD13 -0.09 -0.02 -0.09 -0.04 0.93 0.70 2qisA1 LEU 175 HD23 -0.19 -0.01 -0.01 -0.04 0.89 0.63 2qisA1 GLN 176 H 0.14 0.73 -0.04 -0.55 8.47 8.75 2qisA1 GLN 176 HA 0.14 0.00 0.42 -0.75 4.36 4.17 2qisA1 GLN 176 HB2 0.07 0.00 0.11 -0.04 2.15 2.29 2qisA1 GLN 176 HB3 0.11 0.12 0.17 -0.04 2.02 2.38 2qisA1 GLN 176 HG2 0.02 -0.01 -0.30 -0.04 2.40 2.08 2qisA1 GLN 176 HG3 0.06 0.00 0.02 -0.04 2.39 2.43 2qisA1 GLN 176 HE21 0.03 -0.01 -0.03 -0.04 6.97 6.92 2qisA1 GLN 176 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.63 2qisA1 SER 177 H 0.16 0.64 -0.20 -0.55 8.46 8.51 2qisA1 SER 177 HA 0.13 -0.03 0.41 -0.75 4.49 4.24 2qisA1 SER 177 HB2 0.15 0.15 0.16 -0.04 3.95 4.36 2qisA1 SER 177 HB3 0.20 -0.08 -0.03 -0.04 3.93 3.99 2qisA1 SER 178 H 0.29 0.54 -0.21 -0.55 8.46 8.53 2qisA1 SER 178 HA 0.55 0.03 0.53 -0.75 4.49 4.84 2qisA1 SER 178 HB2 0.31 0.12 0.19 -0.04 3.95 4.53 2qisA1 SER 178 HB3 0.45 -0.06 0.07 -0.04 3.93 4.34 2qisA1 TYR 179 H 0.30 0.46 -0.14 -0.55 8.29 8.37 2qisA1 TYR 179 HA 0.12 0.02 0.30 -0.75 4.56 4.24 2qisA1 TYR 179 HB2 0.07 0.02 0.11 -0.04 3.06 3.22 2qisA1 TYR 179 HB3 0.05 0.07 0.23 -0.04 2.98 3.29 2qisA1 TYR 179 HD2 0.03 0.01 -0.02 -0.04 7.15 7.13 2qisA1 TYR 179 HE2 0.02 0.00 -0.03 -0.04 6.85 6.79 2qisA1 GLN 180 H 0.10 0.64 -0.03 -0.55 8.47 8.63 2qisA1 GLN 180 HA -0.09 -0.03 0.43 -0.75 4.36 3.92 2qisA1 GLN 180 HB2 -0.10 0.08 0.19 -0.04 2.15 2.28 2qisA1 GLN 180 HB3 -0.18 0.01 0.06 -0.04 2.02 1.87 2qisA1 GLN 180 HG2 -0.41 -0.04 0.04 -0.04 2.40 1.95 2qisA1 GLN 180 HG3 -0.05 -0.01 0.06 -0.04 2.39 2.36 2qisA1 GLN 180 HE21 -0.54 -0.02 -0.05 -0.04 6.97 6.32 2qisA1 GLN 180 HE22 -0.54 -0.01 -0.03 -0.04 7.69 7.08 2qisA1 THR 181 H 0.01 0.49 -0.17 -0.55 8.28 8.06 2qisA1 THR 181 HA -0.05 0.21 0.44 -0.75 4.39 4.23 2qisA1 THR 181 HB -0.65 0.05 0.18 -0.04 4.32 3.86 2qisA1 THR 181 HG23 -1.08 0.05 0.05 -0.04 1.22 0.20 2qisA1 GLU 182 H 0.03 0.64 -0.10 -0.55 8.60 8.62 2qisA1 GLU 182 HA 0.05 0.00 0.53 -0.75 4.29 4.11 2qisA1 GLU 182 HB2 0.06 0.10 0.16 -0.04 2.09 2.37 2qisA1 GLU 182 HB3 0.08 -0.06 0.02 -0.04 1.99 1.99 2qisA1 GLU 182 HG2 0.30 -0.06 0.03 -0.04 2.34 2.58 2qisA1 GLU 182 HG3 0.48 0.05 0.09 -0.04 2.34 2.91 2qisA1 ILE 183 H -0.24 0.67 -0.06 -0.55 8.25 8.07 2qisA1 ILE 183 HA -0.16 0.01 0.56 -0.75 4.18 3.84 2qisA1 ILE 183 HB -0.33 0.15 0.20 -0.04 1.89 1.87 2qisA1 ILE 183 HG12 -0.93 0.12 0.05 -0.04 1.49 0.68 2qisA1 ILE 183 HG13 -0.62 -0.05 -0.00 -0.04 1.21 0.49 2qisA1 ILE 183 HG23 -0.45 -0.02 -0.12 -0.04 0.93 0.30 2qisA1 ILE 183 HD13 -0.13 -0.01 0.01 -0.04 0.88 0.70 2qisA1 GLY 184 H -0.01 0.65 -0.15 -0.55 8.43 8.37 2qisA1 GLY 184 HA2 0.03 -0.00 0.51 -0.51 4.01 4.04 2qisA1 GLY 184 HA3 0.08 0.02 0.21 -0.51 4.01 3.81 2qisA1 GLN 185 H -0.04 0.75 -0.04 -0.55 8.47 8.60 2qisA1 GLN 185 HA -0.00 -0.02 0.48 -0.75 4.36 4.06 2qisA1 GLN 185 HB2 0.00 0.09 0.18 -0.04 2.15 2.39 2qisA1 GLN 185 HB3 0.01 -0.04 0.03 -0.04 2.02 1.98 2qisA1 GLN 185 HG2 -0.11 0.18 0.09 -0.04 2.40 2.53 2qisA1 GLN 185 HG3 -0.01 -0.05 0.00 -0.04 2.39 2.29 2qisA1 GLN 185 HE21 0.01 -0.03 -0.00 -0.04 6.97 6.91 2qisA1 GLN 185 HE22 0.03 0.01 0.00 -0.04 7.69 7.68 2qisA1 THR 186 H -0.03 0.45 -0.35 -0.55 8.28 7.80 2qisA1 THR 186 HA 0.00 0.00 0.38 -0.75 4.39 4.02 2qisA1 THR 186 HB -0.05 0.17 0.21 -0.04 4.32 4.61 2qisA1 THR 186 HG23 -0.01 -0.03 -0.05 -0.04 1.22 1.09 2qisA1 LEU 187 H -0.03 0.48 -0.09 -0.55 8.37 8.19 2qisA1 LEU 187 HA 0.00 0.02 0.47 -0.75 4.35 4.08 2qisA1 LEU 187 HB2 -0.01 0.11 0.20 -0.04 1.64 1.91 2qisA1 LEU 187 HB3 0.01 -0.05 0.01 -0.04 1.64 1.57 2qisA1 LEU 187 HG -0.09 0.14 0.06 -0.04 1.64 1.72 2qisA1 LEU 187 HD13 -0.08 -0.03 -0.09 -0.04 0.93 0.70 2qisA1 LEU 187 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.80 2qisA1 ASP 188 H 0.01 0.65 -0.08 -0.55 8.40 8.43 2qisA1 ASP 188 HA 0.04 -0.05 0.42 -0.75 4.63 4.28 2qisA1 ASP 188 HB2 0.02 -0.02 0.09 -0.04 2.71 2.75 2qisA1 ASP 188 HB3 0.02 0.16 0.21 -0.04 2.70 3.04 2qisA1 LEU 189 H 0.02 0.54 -0.19 -0.55 8.37 8.20 2qisA1 LEU 189 HA 0.04 0.10 0.27 -0.75 4.35 4.00 2qisA1 LEU 189 HB2 0.02 0.06 0.14 -0.04 1.64 1.81 2qisA1 LEU 189 HB3 0.02 -0.04 0.01 -0.04 1.64 1.59 2qisA1 LEU 189 HG 0.02 0.04 0.06 -0.04 1.64 1.71 2qisA1 LEU 189 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.79 2qisA1 LEU 189 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 2qisA1 LEU 190 H 0.03 0.60 -0.05 -0.55 8.37 8.40 2qisA1 LEU 190 HA 0.03 0.02 0.51 -0.75 4.35 4.15 2qisA1 LEU 190 HB2 0.02 0.07 0.16 -0.04 1.64 1.85 2qisA1 LEU 190 HB3 0.03 -0.08 0.00 -0.04 1.64 1.55 2qisA1 LEU 190 HG 0.01 0.11 0.07 -0.04 1.64 1.79 2qisA1 LEU 190 HD13 0.00 -0.04 -0.07 -0.04 0.93 0.78 2qisA1 LEU 190 HD23 0.01 -0.02 0.03 -0.04 0.89 0.87 2qisA1 THR 191 H 0.07 0.41 -0.40 -0.55 8.28 7.81 2qisA1 THR 191 HA 0.10 0.02 0.51 -0.75 4.39 4.28 2qisA1 THR 191 HB 0.15 0.02 0.10 -0.04 4.32 4.55 2qisA1 THR 191 HG23 0.28 -0.05 0.05 -0.04 1.22 1.46 2qisA1 ALA 192 H 0.09 0.20 -0.61 -0.55 8.40 7.54 2qisA1 ALA 192 HA 0.22 0.30 0.83 -0.75 4.34 4.93 2qisA1 ALA 192 HB3 0.11 -0.05 -0.02 -0.04 1.41 1.41 2qisA1 PRO 193 HA 0.04 0.02 0.56 -0.51 4.44 4.55 2qisA1 PRO 193 HB2 0.02 -0.01 -0.01 -0.04 2.28 2.25 2qisA1 PRO 193 HB3 0.03 -0.01 0.10 -0.04 2.02 2.10 2qisA1 PRO 193 HG2 0.03 0.14 0.13 -0.04 2.03 2.30 2qisA1 PRO 193 HG3 0.02 -0.05 0.05 -0.04 2.03 2.01 2qisA1 PRO 193 HD2 0.09 0.19 -0.10 -0.04 3.68 3.82 2qisA1 PRO 193 HD3 0.06 0.23 -0.30 -0.04 3.65 3.61 2qisA1 GLN 194 H 0.02 0.05 0.21 -0.55 8.47 8.21 2qisA1 GLN 194 HA 0.02 0.12 0.34 -0.75 4.36 4.10 2qisA1 GLY 195 H 0.01 0.26 0.20 -0.55 8.43 8.36 2qisA1 GLY 195 HA2 0.01 0.05 0.37 -0.51 4.01 3.93 2qisA1 GLY 195 HA3 0.01 -0.02 0.33 -0.51 4.01 3.82 2qisA1 ASN 196 H 0.03 0.41 -0.49 -0.55 8.53 7.93 2qisA1 ASN 196 HA 0.01 0.06 0.79 -0.75 4.76 4.87 2qisA1 ASN 196 HB2 0.01 0.03 -0.23 -0.04 2.88 2.65 2qisA1 ASN 196 HB3 0.02 0.09 -0.04 -0.04 2.79 2.82 2qisA1 ASN 196 HD21 -0.00 -0.07 -0.04 -0.04 7.03 6.88 2qisA1 ASN 196 HD22 0.01 0.01 -0.05 -0.04 7.74 7.67 2qisA1 VAL 197 H 0.01 0.18 0.01 -0.55 8.24 7.89 2qisA1 VAL 197 HA 0.02 0.19 0.65 -0.75 4.13 4.24 2qisA1 ASP 198 H -0.16 0.39 0.10 -0.55 8.40 8.18 2qisA1 ASP 198 HA -0.09 0.10 0.64 -0.75 4.63 4.52 2qisA1 ASP 198 HB2 -0.07 0.10 -0.10 -0.04 2.71 2.60 2qisA1 ASP 198 HB3 -0.13 0.04 0.17 -0.04 2.70 2.74 2qisA1 LEU 199 H -0.15 0.22 0.04 -0.55 8.37 7.94 2qisA1 LEU 199 HA -0.66 0.14 0.27 -0.75 4.35 3.35 2qisA1 LEU 199 HB2 -0.12 0.01 0.03 -0.04 1.64 1.51 2qisA1 LEU 199 HB3 -0.11 0.04 0.08 -0.04 1.64 1.60 2qisA1 LEU 199 HG -0.21 -0.01 -0.04 -0.04 1.64 1.34 2qisA1 LEU 199 HD13 -0.62 -0.00 -0.05 -0.04 0.93 0.22 2qisA1 LEU 199 HD23 -0.17 0.02 -0.09 -0.04 0.89 0.61 2qisA1 VAL 200 H -0.09 0.03 -0.41 -0.55 8.24 7.23 2qisA1 VAL 200 HA 0.01 0.09 0.31 -0.75 4.13 3.79 2qisA1 VAL 200 HB 0.00 -0.03 0.04 -0.04 2.12 2.10 2qisA1 VAL 200 HG13 -0.04 0.01 -0.14 -0.04 0.97 0.75 2qisA1 VAL 200 HG23 -0.00 0.00 -0.01 -0.04 0.95 0.90 2qisA1 ARG 201 H -0.23 0.39 -0.33 -0.55 8.46 7.74 2qisA1 ARG 201 HA -0.01 0.01 0.39 -0.75 4.34 3.97 2qisA1 ARG 201 HB2 -0.31 0.14 0.05 -0.04 1.90 1.74 2qisA1 ARG 201 HB3 0.01 -0.04 0.10 -0.04 1.80 1.84 2qisA1 ARG 201 HG2 -0.05 -0.09 0.04 -0.04 1.67 1.52 2qisA1 ARG 201 HG3 -0.17 -0.01 0.11 -0.04 1.67 1.56 2qisA1 ARG 201 HD2 -0.12 0.16 0.11 -0.04 3.22 3.33 2qisA1 ARG 201 HD3 -0.01 0.01 0.09 -0.04 3.22 3.27 2qisA1 PHE 202 H -0.06 0.46 -0.47 -0.55 8.34 7.73 2qisA1 PHE 202 HA 0.03 0.05 0.35 -0.75 4.62 4.29 2qisA1 PHE 202 HB2 -0.05 0.18 0.20 -0.04 3.15 3.43 2qisA1 PHE 202 HB3 -0.04 -0.12 -0.01 -0.04 3.06 2.85 2qisA1 PHE 202 HD2 -0.09 -0.04 -0.11 -0.04 7.28 7.00 2qisA1 PHE 202 HE2 -0.10 0.16 -0.07 -0.04 7.38 7.32 2qisA1 PHE 202 HZ 0.17 0.22 -0.21 -0.04 7.32 7.47 2qisA1 THR 203 H 0.16 0.29 0.27 -0.55 8.28 8.44 2qisA1 THR 203 HA 0.06 0.28 0.86 -0.75 4.39 4.84 2qisA1 THR 203 HB 0.05 -0.09 0.14 -0.04 4.32 4.38 2qisA1 THR 203 HG23 0.05 0.08 -0.15 -0.04 1.22 1.16 2qisA1 GLU 204 H 0.04 0.25 0.16 -0.55 8.60 8.49 2qisA1 GLU 204 HA 0.08 0.10 0.45 -0.75 4.29 4.17 2qisA1 LYS 205 H 0.07 0.10 -0.11 -0.55 8.42 7.93 2qisA1 LYS 205 HA 0.09 0.10 0.39 -0.75 4.32 4.14 2qisA1 LYS 205 HB2 0.05 0.02 0.08 -0.04 1.87 1.99 2qisA1 LYS 205 HB3 0.06 0.00 0.08 -0.04 1.79 1.89 2qisA1 LYS 205 HG2 0.06 0.03 -0.16 -0.04 1.46 1.34 2qisA1 LYS 205 HG3 0.06 0.00 0.03 -0.04 1.46 1.51 2qisA1 LYS 205 HD2 0.04 0.00 0.00 -0.04 1.69 1.69 2qisA1 LYS 205 HD3 0.04 0.02 -0.02 -0.04 1.68 1.68 2qisA1 LYS 205 HE2 0.04 0.00 -0.04 -0.04 2.99 2.96 2qisA1 LYS 205 HE3 0.04 0.00 -0.02 -0.04 2.99 2.98 2qisA1 ARG 206 H 0.10 0.05 -0.20 -0.55 8.46 7.86 2qisA1 ARG 206 HA 0.08 0.06 0.47 -0.75 4.34 4.20 2qisA1 ARG 206 HB2 0.09 0.02 0.16 -0.04 1.90 2.12 2qisA1 ARG 206 HB3 0.14 -0.01 0.20 -0.04 1.80 2.09 2qisA1 ARG 206 HG2 0.13 0.20 0.08 -0.04 1.67 2.04 2qisA1 ARG 206 HG3 0.12 -0.02 -0.19 -0.04 1.67 1.54 2qisA1 ARG 206 HD2 0.06 -0.11 0.10 -0.04 3.22 3.22 2qisA1 ARG 206 HD3 0.06 -0.04 0.07 -0.04 3.22 3.27 2qisA1 TYR 207 H 0.21 0.47 -0.21 -0.55 8.29 8.22 2qisA1 TYR 207 HA 0.06 0.09 0.40 -0.75 4.56 4.35 2qisA1 TYR 207 HB2 0.04 0.08 0.01 -0.04 3.06 3.14 2qisA1 TYR 207 HB3 0.07 0.07 0.13 -0.04 2.98 3.20 2qisA1 TYR 207 HD2 0.08 0.16 -0.14 -0.04 7.15 7.21 2qisA1 TYR 207 HE2 0.09 -0.03 -0.02 -0.04 6.85 6.85 2qisA1 LYS 208 H 0.18 0.55 -0.11 -0.55 8.42 8.49 2qisA1 LYS 208 HA 0.02 -0.02 0.34 -0.75 4.32 3.91 2qisA1 LYS 208 HB2 0.10 0.11 0.15 -0.04 1.87 2.20 2qisA1 LYS 208 HB3 0.07 -0.03 -0.02 -0.04 1.79 1.77 2qisA1 LYS 208 HG2 0.17 -0.05 0.03 -0.04 1.46 1.58 2qisA1 LYS 208 HG3 0.22 0.08 0.07 -0.04 1.46 1.79 2qisA1 LYS 208 HD2 0.11 -0.01 -0.05 -0.04 1.69 1.70 2qisA1 LYS 208 HD3 0.09 -0.00 -0.01 -0.04 1.68 1.71 2qisA1 LYS 208 HE2 0.12 -0.01 -0.02 -0.04 2.99 3.04 2qisA1 LYS 208 HE3 0.15 -0.01 -0.02 -0.04 2.99 3.07 2qisA1 SER 209 H 0.06 0.42 -0.25 -0.55 8.46 8.15 2qisA1 SER 209 HA 0.14 -0.01 0.41 -0.75 4.49 4.28 2qisA1 SER 209 HB2 0.07 0.13 0.15 -0.04 3.95 4.26 2qisA1 SER 209 HB3 0.11 -0.04 0.02 -0.04 3.93 3.97 2qisA1 ILE 210 H 0.00 0.65 -0.04 -0.55 8.25 8.31 2qisA1 ILE 210 HA 0.04 -0.00 0.44 -0.75 4.18 3.90 2qisA1 ILE 210 HB -0.13 0.12 0.19 -0.04 1.89 2.02 2qisA1 ILE 210 HG12 0.02 -0.09 -0.13 -0.04 1.49 1.26 2qisA1 ILE 210 HG13 0.03 0.18 0.09 -0.04 1.21 1.47 2qisA1 ILE 210 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.74 2qisA1 ILE 210 HD13 0.07 -0.01 -0.07 -0.04 0.88 0.82 2qisA1 VAL 211 H -0.21 0.59 -0.14 -0.55 8.24 7.92 2qisA1 VAL 211 HA -0.06 0.00 0.17 -0.75 4.13 3.49 2qisA1 VAL 211 HB -0.10 -0.06 0.05 -0.04 2.12 1.97 2qisA1 VAL 211 HG13 -0.62 0.05 -0.00 -0.04 0.97 0.35 2qisA1 VAL 211 HG23 -0.17 0.04 0.02 -0.04 0.95 0.80 2qisA1 LYS 212 H -0.02 0.60 -0.13 -0.55 8.42 8.31 2qisA1 LYS 212 HA -0.14 -0.05 0.47 -0.75 4.32 3.85 2qisA1 LYS 212 HB2 -0.05 0.12 0.16 -0.04 1.87 2.06 2qisA1 LYS 212 HB3 0.03 0.12 0.20 -0.04 1.79 2.10 2qisA1 LYS 212 HG2 -0.37 -0.03 -0.21 -0.04 1.46 0.81 2qisA1 LYS 212 HG3 -0.31 -0.06 0.02 -0.04 1.46 1.07 2qisA1 LYS 212 HD2 -0.05 -0.01 -0.03 -0.04 1.69 1.57 2qisA1 LYS 212 HD3 0.01 0.03 -0.00 -0.04 1.68 1.68 2qisA1 TYR 213 H 0.26 0.50 -0.09 -0.55 8.29 8.40 2qisA1 TYR 213 HA 0.38 -0.00 0.56 -0.75 4.56 4.74 2qisA1 TYR 213 HB2 0.03 0.14 0.20 -0.04 3.06 3.39 2qisA1 TYR 213 HB3 0.00 0.06 0.10 -0.04 2.98 3.10 2qisA1 TYR 213 HD2 -0.01 0.17 0.11 -0.04 7.15 7.37 2qisA1 TYR 213 HE2 0.01 -0.02 -0.00 -0.04 6.85 6.79 2qisA1 LYS 214 H 0.12 0.68 0.11 -0.55 8.42 8.77 2qisA1 LYS 214 HA 0.03 0.12 0.38 -0.75 4.32 4.09 2qisA1 LYS 214 HB2 0.00 -0.00 -0.02 -0.04 1.87 1.81 2qisA1 LYS 214 HB3 0.03 -0.01 -0.09 -0.04 1.79 1.68 2qisA1 LYS 214 HG2 0.01 0.07 -0.16 -0.04 1.46 1.34 2qisA1 LYS 214 HG3 0.05 -0.01 -0.27 -0.04 1.46 1.19 2qisA1 LYS 214 HD2 0.03 -0.01 -0.11 -0.04 1.69 1.56 2qisA1 LYS 214 HD3 0.01 0.03 -0.11 -0.04 1.68 1.57 2qisA1 LYS 214 HE2 -0.02 -0.01 -0.13 -0.04 2.99 2.79 2qisA1 LYS 214 HE3 0.02 -0.03 -0.10 -0.04 2.99 2.84 2qisA1 SER 215 H 0.09 0.32 -0.25 -0.55 8.46 8.08 2qisA1 SER 215 HA 0.25 0.22 1.09 -0.75 4.49 5.29 2qisA1 SER 215 HB2 0.07 0.09 0.07 -0.04 3.95 4.14 2qisA1 SER 215 HB3 0.11 -0.03 -0.06 -0.04 3.93 3.91 2qisA1 ALA 216 H 0.02 0.49 0.15 -0.55 8.40 8.50 2qisA1 ALA 216 HA 0.05 -0.04 0.29 -0.75 4.34 3.88 2qisA1 ALA 216 HB3 -0.20 0.08 0.18 -0.04 1.41 1.43 2qisA1 PHE 217 H 0.08 0.40 -0.03 -0.55 8.34 8.24 2qisA1 PHE 217 HA 0.11 -0.01 0.39 -0.75 4.62 4.35 2qisA1 PHE 217 HB2 0.07 0.12 0.11 -0.04 3.15 3.41 2qisA1 PHE 217 HB3 0.13 -0.02 -0.03 -0.04 3.06 3.10 2qisA1 PHE 217 HD2 -0.07 0.07 0.06 -0.04 7.28 7.30 2qisA1 PHE 217 HE2 -0.55 -0.02 -0.10 -0.04 7.38 6.68 2qisA1 PHE 217 HZ -0.26 -0.00 -0.04 -0.04 7.32 6.97 2qisA1 TYR 218 H 0.34 0.24 -0.18 -0.55 8.29 8.14 2qisA1 TYR 218 HA 0.08 0.03 0.44 -0.75 4.56 4.36 2qisA1 TYR 218 HB2 0.09 -0.02 0.03 -0.04 3.06 3.12 2qisA1 TYR 218 HB3 0.05 0.06 0.04 -0.04 2.98 3.09 2qisA1 TYR 218 HD2 0.01 -0.00 -0.08 -0.04 7.15 7.04 2qisA1 TYR 218 HE2 0.01 0.01 0.05 -0.04 6.85 6.88 2qisA1 SER 219 H -0.35 0.37 -0.31 -0.55 8.46 7.63 2qisA1 SER 219 HA -0.81 0.07 0.48 -0.75 4.49 3.47 2qisA1 SER 219 HB2 -0.24 0.11 0.08 -0.04 3.95 3.86 2qisA1 SER 219 HB3 -0.91 -0.07 -0.05 -0.04 3.93 2.87 2qisA1 PHE 220 H 0.02 0.29 0.00 -0.55 8.34 8.11 2qisA1 PHE 220 HA -0.11 0.21 0.96 -0.75 4.62 4.92 2qisA1 PHE 220 HB2 -0.06 0.12 0.12 -0.04 3.15 3.29 2qisA1 PHE 220 HB3 -0.02 -0.05 0.01 -0.04 3.06 2.96 2qisA1 PHE 220 HD2 -0.12 0.00 -0.05 -0.04 7.28 7.08 2qisA1 PHE 220 HE2 -0.25 0.01 -0.11 -0.04 7.38 6.99 2qisA1 PHE 220 HZ -0.68 0.01 -0.11 -0.04 7.32 6.50 2qisA1 TYR 221 H 0.20 0.30 0.15 -0.55 8.29 8.39 2qisA1 TYR 221 HA 0.06 0.03 0.37 -0.75 4.56 4.27 2qisA1 TYR 221 HB2 0.00 -0.04 0.05 -0.04 3.06 3.03 2qisA1 TYR 221 HB3 0.10 0.14 0.22 -0.04 2.98 3.40 2qisA1 TYR 221 HD2 0.14 0.01 -0.09 -0.04 7.15 7.17 2qisA1 TYR 221 HE2 0.14 0.03 -0.03 -0.04 6.85 6.95 2qisA1 LEU 222 H 0.07 0.54 0.01 -0.55 8.37 8.45 2qisA1 LEU 222 HA -0.21 -0.03 0.26 -0.75 4.35 3.62 2qisA1 LEU 222 HB2 0.04 -0.05 0.07 -0.04 1.64 1.67 2qisA1 LEU 222 HB3 -0.02 0.28 0.08 -0.04 1.64 1.94 2qisA1 LEU 222 HG -0.22 -0.00 -0.32 -0.04 1.64 1.05 2qisA1 LEU 222 HD13 -0.72 -0.02 -0.12 -0.04 0.93 0.03 2qisA1 LEU 222 HD23 0.02 0.03 0.01 -0.04 0.89 0.90 2qisA1 PRO 223 HA -0.10 0.03 0.43 -0.51 4.44 4.30 2qisA1 PRO 223 HB2 -0.11 -0.04 -0.08 -0.04 2.28 2.01 2qisA1 PRO 223 HB3 -0.09 0.09 0.09 -0.04 2.02 2.07 2qisA1 PRO 223 HG2 -0.15 0.08 -0.00 -0.04 2.03 1.92 2qisA1 PRO 223 HG3 -0.19 0.08 0.05 -0.04 2.03 1.92 2qisA1 PRO 223 HD2 -0.12 -0.09 -0.76 -0.04 3.68 2.67 2qisA1 PRO 223 HD3 -0.11 0.26 -0.11 -0.04 3.65 3.65 2qisA1 ILE 224 H -0.13 0.42 -0.22 -0.55 8.25 7.77 2qisA1 ILE 224 HA -0.13 0.05 0.43 -0.75 4.18 3.77 2qisA1 ILE 224 HB -0.08 0.10 0.12 -0.04 1.89 1.99 2qisA1 ILE 224 HG12 -0.05 0.08 0.04 -0.04 1.49 1.52 2qisA1 ILE 224 HG13 -0.05 -0.03 -0.01 -0.04 1.21 1.08 2qisA1 ILE 224 HG23 -0.16 -0.01 -0.14 -0.04 0.93 0.57 2qisA1 ILE 224 HD13 -0.16 -0.00 -0.05 -0.04 0.88 0.63 2qisA1 ALA 225 H -0.40 0.76 -0.02 -0.55 8.40 8.19 2qisA1 ALA 225 HA -0.30 -0.01 0.42 -0.75 4.34 3.70 2qisA1 ALA 225 HB3 -0.68 0.00 0.03 -0.04 1.41 0.72 2qisA1 ALA 226 H -0.13 0.58 -0.25 -0.55 8.40 8.05 2qisA1 ALA 226 HA 0.16 -0.03 0.43 -0.75 4.34 4.14 2qisA1 ALA 226 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 2qisA1 ALA 227 H -0.06 0.52 -0.09 -0.55 8.40 8.23 2qisA1 ALA 227 HA 0.03 -0.01 0.41 -0.75 4.34 4.01 2qisA1 ALA 227 HB3 -0.04 0.04 0.04 -0.04 1.41 1.41 2qisA1 MET 228 H -0.13 0.61 -0.19 -0.55 8.47 8.21 2qisA1 MET 228 HA -0.11 0.00 0.43 -0.75 4.52 4.09 2qisA1 MET 228 HB2 -0.33 0.09 0.20 -0.04 2.15 2.07 2qisA1 MET 228 HB3 -0.31 0.11 0.03 -0.04 2.03 1.83 2qisA1 MET 228 HG2 -0.20 -0.05 -0.00 -0.04 2.63 2.34 2qisA1 MET 228 HG3 -0.20 0.09 -0.00 -0.04 2.56 2.40 2qisA1 MET 228 HE3 -0.46 0.03 -0.21 -0.04 2.10 1.42 2qisA1 TYR 229 H -0.05 0.65 -0.05 -0.55 8.29 8.28 2qisA1 TYR 229 HA 0.10 -0.00 0.25 -0.75 4.56 4.16 2qisA1 TYR 229 HB2 0.02 0.13 0.12 -0.04 3.06 3.29 2qisA1 TYR 229 HB3 0.10 -0.11 -0.02 -0.04 2.98 2.91 2qisA1 TYR 229 HD2 0.08 -0.03 -0.12 -0.04 7.15 7.04 2qisA1 TYR 229 HE2 -0.07 -0.02 -0.03 -0.04 6.85 6.69 2qisA1 MET 230 H -0.06 0.54 -0.27 -0.55 8.47 8.13 2qisA1 MET 230 HA -1.00 -0.06 0.37 -0.75 4.52 3.08 2qisA1 MET 230 HB2 -0.01 0.14 0.12 -0.04 2.15 2.35 2qisA1 MET 230 HB3 -0.12 -0.05 0.03 -0.04 2.03 1.84 2qisA1 MET 230 HG2 -1.08 -0.10 -0.03 -0.04 2.63 1.37 2qisA1 MET 230 HG3 -0.25 0.27 0.03 -0.04 2.56 2.56 2qisA1 MET 230 HE3 -0.23 -0.00 -0.17 -0.04 2.10 1.66 2qisA1 ALA 231 H -0.01 0.45 -0.33 -0.55 8.40 7.97 2qisA1 ALA 231 HA -0.01 0.07 0.67 -0.75 4.34 4.32 2qisA1 ALA 231 HB3 -0.08 0.02 0.05 -0.04 1.41 1.35 2qisA1 GLY 232 H 0.10 0.47 -0.51 -0.55 8.43 7.94 2qisA1 GLY 232 HA2 0.16 -0.01 0.26 -0.51 4.01 3.91 2qisA1 GLY 232 HA3 0.09 0.04 0.51 -0.51 4.01 4.15 2qisA1 ILE 233 H 0.04 0.64 -0.25 -0.55 8.25 8.13 2qisA1 ILE 233 HA 0.05 0.03 0.68 -0.75 4.18 4.18 2qisA1 ILE 233 HB -0.07 0.00 0.12 -0.04 1.89 1.91 2qisA1 ILE 233 HG12 -0.01 -0.03 -0.05 -0.04 1.49 1.36 2qisA1 ILE 233 HG13 -0.02 0.13 -0.17 -0.04 1.21 1.11 2qisA1 ILE 233 HG23 -0.05 -0.03 -0.07 -0.04 0.93 0.74 2qisA1 ILE 233 HD13 -0.06 0.00 0.00 -0.04 0.88 0.78 2qisA1 ASP 234 H 0.13 0.24 0.06 -0.55 8.40 8.28 2qisA1 ASP 234 HA 0.24 0.24 0.77 -0.75 4.63 5.12 2qisA1 ASP 234 HB2 0.32 -0.03 0.08 -0.04 2.71 3.03 2qisA1 ASP 234 HB3 0.33 0.05 -0.17 -0.04 2.70 2.87 2qisA1 GLY 235 H 0.14 0.09 -0.03 -0.55 8.43 8.07 2qisA1 GLY 235 HA2 0.11 0.08 0.38 -0.51 4.01 4.07 2qisA1 GLY 235 HA3 0.10 0.01 0.32 -0.51 4.01 3.93 2qisA1 GLU 236 H 0.09 0.18 0.21 -0.55 8.60 8.53 2qisA1 GLU 236 HA 0.11 0.13 0.40 -0.75 4.29 4.18 2qisA1 LYS 237 H 0.07 0.08 -0.11 -0.55 8.42 7.91 2qisA1 LYS 237 HA 0.05 0.09 0.37 -0.75 4.32 4.08 2qisA1 GLU 238 H 0.08 0.04 -0.28 -0.55 8.60 7.88 2qisA1 GLU 238 HA 0.03 0.16 0.41 -0.75 4.29 4.13 2qisA1 GLU 238 HB2 0.05 0.02 0.02 -0.04 2.09 2.14 2qisA1 GLU 238 HB3 -0.05 0.07 -0.05 -0.04 1.99 1.93 2qisA1 GLU 238 HG2 0.02 0.03 0.02 -0.04 2.34 2.36 2qisA1 GLU 238 HG3 0.02 0.12 0.04 -0.04 2.34 2.48 2qisA1 HIS 239 H 0.20 0.49 -0.20 -0.55 8.41 8.36 2qisA1 HIS 239 HA 0.11 0.05 0.52 -0.75 4.63 4.57 2qisA1 HIS 239 HB2 0.08 0.07 0.06 -0.04 3.26 3.44 2qisA1 HIS 239 HB3 0.18 -0.05 -0.03 -0.04 3.20 3.26 2qisA1 HIS 239 HD2 -0.05 0.07 -0.35 -0.04 6.97 6.60 2qisA1 HIS 239 HE1 -0.93 0.08 0.06 -0.04 7.75 6.92 2qisA1 ALA 240 H 0.09 0.53 -0.16 -0.55 8.40 8.32 2qisA1 ALA 240 HA -0.03 -0.01 0.42 -0.75 4.34 3.96 2qisA1 ALA 240 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 2qisA1 ASN 241 H 0.00 0.52 -0.12 -0.55 8.53 8.39 2qisA1 ASN 241 HA -0.26 -0.02 0.45 -0.75 4.76 4.18 2qisA1 ASN 241 HB2 0.04 0.06 0.20 -0.04 2.88 3.13 2qisA1 ASN 241 HB3 0.09 0.24 0.09 -0.04 2.79 3.17 2qisA1 ASN 241 HD21 0.09 -0.12 -0.01 -0.04 7.03 6.95 2qisA1 ASN 241 HD22 0.07 0.10 0.02 -0.04 7.74 7.89 2qisA1 ALA 242 H 0.02 0.51 -0.14 -0.55 8.40 8.24 2qisA1 ALA 242 HA 0.06 0.04 0.39 -0.75 4.34 4.08 2qisA1 ALA 242 HB3 0.16 0.02 0.07 -0.04 1.41 1.61 2qisA1 LYS 243 H 0.00 0.61 -0.20 -0.55 8.42 8.28 2qisA1 LYS 243 HA -0.03 -0.09 0.43 -0.75 4.32 3.87 2qisA1 LYS 243 HB2 -0.16 0.20 0.19 -0.04 1.87 2.07 2qisA1 LYS 243 HB3 -0.20 -0.02 -0.11 -0.04 1.79 1.41 2qisA1 LYS 243 HG2 -0.44 -0.10 0.02 -0.04 1.46 0.90 2qisA1 LYS 243 HG3 -0.93 0.00 0.03 -0.04 1.46 0.52 2qisA1 LYS 243 HD2 -0.19 0.04 -0.05 -0.04 1.69 1.44 2qisA1 LYS 243 HD3 -0.16 -0.03 -0.04 -0.04 1.68 1.41 2qisA1 LYS 243 HE2 -0.45 -0.05 -0.04 -0.04 2.99 2.41 2qisA1 LYS 243 HE3 -0.99 0.03 -0.07 -0.04 2.99 1.92 2qisA1 LYS 244 H -0.27 0.51 -0.27 -0.55 8.42 7.83 2qisA1 LYS 244 HA -0.26 -0.03 0.37 -0.75 4.32 3.64 2qisA1 LYS 244 HB2 -0.89 0.25 0.15 -0.04 1.87 1.34 2qisA1 LYS 244 HB3 -0.71 -0.07 0.02 -0.04 1.79 0.99 2qisA1 LYS 244 HG2 -0.41 0.25 0.10 -0.04 1.46 1.36 2qisA1 LYS 244 HG3 -1.09 -0.02 0.02 -0.04 1.46 0.33 2qisA1 LYS 244 HD2 -0.28 -0.03 0.02 -0.04 1.69 1.36 2qisA1 LYS 244 HD3 -0.21 -0.05 -0.00 -0.04 1.68 1.37 2qisA1 LYS 244 HE2 -0.09 0.01 -0.02 -0.04 2.99 2.84 2qisA1 LYS 244 HE3 -0.07 -0.04 -0.02 -0.04 2.99 2.82 2qisA1 ILE 245 H -0.26 0.40 -0.25 -0.55 8.25 7.60 2qisA1 ILE 245 HA -0.20 0.04 0.51 -0.75 4.18 3.79 2qisA1 ILE 245 HB -0.35 0.13 0.11 -0.04 1.89 1.74 2qisA1 ILE 245 HG12 -0.31 -0.08 -0.35 -0.04 1.49 0.72 2qisA1 ILE 245 HG13 -0.28 0.05 -0.08 -0.04 1.21 0.86 2qisA1 ILE 245 HG23 -0.27 -0.03 -0.12 -0.04 0.93 0.46 2qisA1 ILE 245 HD13 -1.00 -0.01 -0.15 -0.04 0.88 -0.33 2qisA1 LEU 246 H -0.03 0.63 0.01 -0.55 8.37 8.42 2qisA1 LEU 246 HA 0.01 0.01 0.15 -0.75 4.35 3.76 2qisA1 LEU 246 HB2 0.16 0.06 0.03 -0.04 1.64 1.84 2qisA1 LEU 246 HB3 0.20 -0.14 -0.19 -0.04 1.64 1.47 2qisA1 LEU 246 HG 0.32 0.09 0.03 -0.04 1.64 2.03 2qisA1 LEU 246 HD13 0.24 0.01 -0.14 -0.04 0.93 1.00 2qisA1 LEU 246 HD23 0.26 -0.00 -0.08 -0.04 0.89 1.02 2qisA1 LEU 247 H -0.12 0.81 -0.07 -0.55 8.37 8.44 2qisA1 LEU 247 HA -0.18 -0.02 0.40 -0.75 4.35 3.79 2qisA1 LEU 247 HB2 -0.20 0.15 0.07 -0.04 1.64 1.62 2qisA1 LEU 247 HB3 -0.28 -0.06 0.05 -0.04 1.64 1.30 2qisA1 LEU 247 HG -0.30 0.12 0.06 -0.04 1.64 1.48 2qisA1 LEU 247 HD13 -0.47 -0.00 -0.04 -0.04 0.93 0.38 2qisA1 LEU 247 HD23 -0.63 -0.03 -0.13 -0.04 0.89 0.06 2qisA1 GLU 248 H -0.11 0.35 -0.34 -0.55 8.60 7.96 2qisA1 GLU 248 HA -0.00 0.00 0.52 -0.75 4.29 4.05 2qisA1 GLU 248 HB2 -0.08 0.23 0.18 -0.04 2.09 2.37 2qisA1 GLU 248 HB3 0.04 -0.07 0.02 -0.04 1.99 1.94 2qisA1 GLU 248 HG2 -0.05 -0.05 0.04 -0.04 2.34 2.24 2qisA1 GLU 248 HG3 -0.03 0.10 0.08 -0.04 2.34 2.45 2qisA1 MET 249 H -0.13 0.58 -0.02 -0.55 8.47 8.36 2qisA1 MET 249 HA -0.07 0.02 0.54 -0.75 4.52 4.26 2qisA1 MET 249 HB2 -0.41 0.11 0.11 -0.04 2.15 1.92 2qisA1 MET 249 HB3 -0.83 -0.03 -0.07 -0.04 2.03 1.06 2qisA1 MET 249 HG2 -0.00 -0.04 -0.00 -0.04 2.63 2.55 2qisA1 MET 249 HG3 -0.08 0.14 0.01 -0.04 2.56 2.59 2qisA1 MET 249 HE3 0.09 -0.00 -0.05 -0.04 2.10 2.10 2qisA1 GLY 250 H -0.30 0.59 -0.18 -0.55 8.43 7.99 2qisA1 GLY 250 HA2 -0.09 0.01 0.35 -0.51 4.01 3.77 2qisA1 GLY 250 HA3 0.00 0.03 0.31 -0.51 4.01 3.84 2qisA1 GLU 251 H -0.04 0.55 -0.16 -0.55 8.60 8.41 2qisA1 GLU 251 HA 0.03 -0.01 0.49 -0.75 4.29 4.05 2qisA1 GLU 251 HB2 0.02 0.06 0.13 -0.04 2.09 2.25 2qisA1 GLU 251 HB3 0.10 0.15 0.18 -0.04 1.99 2.37 2qisA1 GLU 251 HG2 0.18 -0.04 -0.24 -0.04 2.34 2.20 2qisA1 GLU 251 HG3 0.10 -0.05 0.01 -0.04 2.34 2.36 2qisA1 PHE 252 H 0.18 0.59 -0.08 -0.55 8.34 8.48 2qisA1 PHE 252 HA 0.17 -0.03 0.38 -0.75 4.62 4.39 2qisA1 PHE 252 HB2 0.10 -0.02 0.08 -0.04 3.15 3.27 2qisA1 PHE 252 HB3 -0.04 0.16 0.14 -0.04 3.06 3.28 2qisA1 PHE 252 HD2 -0.10 0.02 -0.10 -0.04 7.28 7.07 2qisA1 PHE 252 HE2 -0.33 0.10 -0.08 -0.04 7.38 7.03 2qisA1 PHE 252 HZ -0.12 0.01 -0.00 -0.04 7.32 7.17 2qisA1 PHE 253 H 0.10 0.58 -0.24 -0.55 8.34 8.23 2qisA1 PHE 253 HA -0.45 0.03 0.38 -0.75 4.62 3.83 2qisA1 PHE 253 HB2 0.03 0.10 0.06 -0.04 3.15 3.29 2qisA1 PHE 253 HB3 0.13 0.08 0.05 -0.04 3.06 3.28 2qisA1 PHE 253 HD2 0.09 0.03 -0.11 -0.04 7.28 7.25 2qisA1 PHE 253 HE2 0.01 0.02 -0.03 -0.04 7.38 7.35 2qisA1 PHE 253 HZ -0.02 -0.02 -0.02 -0.04 7.32 7.22 2qisA1 GLN 254 H 0.06 0.52 -0.24 -0.55 8.47 8.25 2qisA1 GLN 254 HA -0.02 0.04 0.53 -0.75 4.36 4.15 2qisA1 GLN 254 HB2 0.07 0.07 0.10 -0.04 2.15 2.36 2qisA1 GLN 254 HB3 0.03 0.10 0.13 -0.04 2.02 2.23 2qisA1 GLN 254 HG2 -0.01 -0.01 -0.01 -0.04 2.40 2.32 2qisA1 GLN 254 HG3 0.06 -0.08 -0.12 -0.04 2.39 2.21 2qisA1 GLN 254 HE21 0.04 0.04 -0.03 -0.04 6.97 6.97 2qisA1 GLN 254 HE22 0.05 -0.10 0.00 -0.04 7.69 7.60 2qisA1 ILE 255 H -0.13 0.60 -0.08 -0.55 8.25 8.09 2qisA1 ILE 255 HA -0.13 -0.09 0.51 -0.75 4.18 3.72 2qisA1 ILE 255 HB -0.35 0.18 0.20 -0.04 1.89 1.88 2qisA1 ILE 255 HG12 -0.39 -0.11 0.03 -0.04 1.49 0.98 2qisA1 ILE 255 HG13 0.09 0.09 0.05 -0.04 1.21 1.39 2qisA1 ILE 255 HG23 -1.51 -0.03 -0.12 -0.04 0.93 -0.76 2qisA1 ILE 255 HD13 -0.29 -0.01 -0.08 -0.04 0.88 0.47 2qisA1 GLN 256 H -0.62 0.71 -0.06 -0.55 8.47 7.96 2qisA1 GLN 256 HA -0.42 -0.03 0.46 -0.75 4.36 3.62 2qisA1 GLN 256 HB2 -0.87 0.04 0.11 -0.04 2.15 1.39 2qisA1 GLN 256 HB3 -0.70 0.18 0.15 -0.04 2.02 1.60 2qisA1 GLN 256 HG2 -0.24 -0.06 -0.13 -0.04 2.40 1.93 2qisA1 GLN 256 HG3 0.03 -0.07 0.04 -0.04 2.39 2.35 2qisA1 GLN 256 HE21 0.16 0.23 0.09 -0.04 6.97 7.40 2qisA1 GLN 256 HE22 0.24 -0.10 0.02 -0.04 7.69 7.81 2qisA1 ASP 257 H -0.38 0.55 -0.21 -0.55 8.40 7.81 2qisA1 ASP 257 HA -0.22 0.01 0.40 -0.75 4.63 4.07 2qisA1 ASP 257 HB2 -0.27 0.11 0.15 -0.04 2.71 2.65 2qisA1 ASP 257 HB3 -0.10 0.13 0.18 -0.04 2.70 2.86 2qisA1 ASP 258 H -0.09 0.62 -0.15 -0.55 8.40 8.23 2qisA1 ASP 258 HA 0.00 0.01 0.50 -0.75 4.63 4.39 2qisA1 ASP 258 HB2 0.06 0.21 0.24 -0.04 2.71 3.18 2qisA1 ASP 258 HB3 0.12 -0.25 0.07 -0.04 2.70 2.60 2qisA1 TYR 259 H -0.12 0.65 -0.06 -0.55 8.29 8.21 2qisA1 TYR 259 HA -0.01 -0.05 0.48 -0.75 4.56 4.23 2qisA1 TYR 259 HB2 -0.81 -0.01 0.09 -0.04 3.06 2.29 2qisA1 TYR 259 HB3 -0.88 0.17 0.20 -0.04 2.98 2.43 2qisA1 TYR 259 HD2 -0.25 0.02 -0.08 -0.04 7.15 6.80 2qisA1 TYR 259 HE2 -0.16 -0.01 -0.07 -0.04 6.85 6.56 2qisA1 LEU 260 H -0.12 0.73 -0.10 -0.55 8.37 8.33 2qisA1 LEU 260 HA -0.20 -0.06 0.34 -0.75 4.35 3.68 2qisA1 LEU 260 HB2 -0.11 0.14 0.10 -0.04 1.64 1.73 2qisA1 LEU 260 HB3 -0.07 -0.07 0.02 -0.04 1.64 1.48 2qisA1 LEU 260 HG -0.01 0.10 0.05 -0.04 1.64 1.74 2qisA1 LEU 260 HD13 -0.09 -0.00 -0.07 -0.04 0.93 0.72 2qisA1 LEU 260 HD23 0.06 -0.03 -0.04 -0.04 0.89 0.84 2qisA1 ASP 261 H -0.11 0.40 -0.39 -0.55 8.40 7.76 2qisA1 ASP 261 HA -0.08 0.04 0.39 -0.75 4.63 4.23 2qisA1 ASP 261 HB2 -0.05 0.16 0.20 -0.04 2.71 2.98 2qisA1 ASP 261 HB3 -0.06 0.09 0.16 -0.04 2.70 2.85 2qisA1 LEU 262 H -0.22 0.31 -0.24 -0.55 8.37 7.67 2qisA1 LEU 262 HA -0.25 0.13 0.84 -0.75 4.35 4.31 2qisA1 LEU 262 HB2 -0.22 -0.12 0.03 -0.04 1.64 1.29 2qisA1 LEU 262 HB3 -0.62 0.06 0.11 -0.04 1.64 1.15 2qisA1 LEU 262 HG -0.94 0.05 -0.09 -0.04 1.64 0.63 2qisA1 LEU 262 HD13 -0.25 -0.01 0.06 -0.04 0.93 0.70 2qisA1 LEU 262 HD23 -0.24 -0.03 -0.02 -0.04 0.89 0.56 2qisA1 PHE 263 H -0.35 0.47 0.19 -0.55 8.34 8.10 2qisA1 PHE 263 HA -0.16 0.20 0.75 -0.75 4.62 4.65 2qisA1 PHE 263 HB2 -1.25 0.05 0.01 -0.04 3.15 1.92 2qisA1 PHE 263 HB3 -0.31 -0.03 0.10 -0.04 3.06 2.78 2qisA1 PHE 263 HD2 -0.32 0.06 0.02 -0.04 7.28 6.99 2qisA1 PHE 263 HE2 0.07 -0.02 -0.05 -0.04 7.38 7.34 2qisA1 PHE 263 HZ 0.18 -0.02 -0.08 -0.04 7.32 7.36 2qisA1 GLY 264 H -0.14 0.38 -0.01 -0.55 8.43 8.11 2qisA1 GLY 264 HA2 0.00 0.03 0.56 -0.51 4.01 4.09 2qisA1 GLY 264 HA3 -0.05 0.04 0.32 -0.51 4.01 3.81 2qisA1 ASP 265 H 0.01 0.11 0.16 -0.55 8.40 8.14 2qisA1 ASP 265 HA -0.00 0.25 0.73 -0.75 4.63 4.85 2qisA1 ASP 265 HB2 0.02 0.11 0.14 -0.04 2.71 2.93 2qisA1 ASP 265 HB3 0.01 -0.07 0.24 -0.04 2.70 2.84 2qisA1 PRO 266 HA -0.01 0.01 0.29 -0.51 4.44 4.22 2qisA1 PRO 266 HB2 -0.01 0.02 -0.14 -0.04 2.28 2.11 2qisA1 PRO 266 HB3 -0.02 0.19 -0.01 -0.04 2.02 2.14 2qisA1 PRO 266 HG2 -0.01 -0.00 0.05 -0.04 2.03 2.02 2qisA1 PRO 266 HG3 -0.02 0.08 0.08 -0.04 2.03 2.12 2qisA1 PRO 266 HD2 -0.01 0.05 0.26 -0.04 3.68 3.93 2qisA1 PRO 266 HD3 -0.03 0.43 0.24 -0.04 3.65 4.25 2qisA1 SER 267 H -0.00 0.11 -0.32 -0.55 8.46 7.70 2qisA1 SER 267 HA -0.00 0.12 0.48 -0.75 4.49 4.34 2qisA1 SER 267 HB2 0.00 0.06 0.03 -0.04 3.95 4.00 2qisA1 SER 267 HB3 0.00 -0.01 0.05 -0.04 3.93 3.93 2qisA1 VAL 268 H 0.00 0.29 -0.19 -0.55 8.24 7.79 2qisA1 VAL 268 HA 0.00 0.17 0.74 -0.75 4.13 4.29 2qisA1 VAL 268 HB 0.01 0.02 0.18 -0.04 2.12 2.28 2qisA1 VAL 268 HG13 0.01 0.00 -0.08 -0.04 0.97 0.86 2qisA1 VAL 268 HG23 0.01 -0.02 0.00 -0.04 0.95 0.90 2qisA1 THR 269 H -0.01 0.46 0.07 -0.55 8.28 8.25 2qisA1 THR 269 HA -0.01 0.10 0.37 -0.75 4.39 4.09 2qisA1 THR 269 HB -0.02 -0.00 0.00 -0.04 4.32 4.26 2qisA1 THR 269 HG23 -0.03 0.03 -0.11 -0.04 1.22 1.08 2qisA1 GLY 270 H -0.00 0.49 -0.27 -0.55 8.43 8.10 2qisA1 GLY 270 HA2 -0.00 0.13 0.21 -0.51 4.01 3.84 2qisA1 GLY 270 HA3 -0.00 0.03 0.39 -0.51 4.01 3.92 2qisA1 LYS 271 H -0.00 0.17 -0.29 -0.55 8.42 7.74 2qisA1 LYS 271 HA 0.02 0.08 0.54 -0.75 4.32 4.21 2qisA1 LYS 271 HB2 0.03 0.14 0.04 -0.04 1.87 2.04 2qisA1 LYS 271 HB3 0.03 -0.07 -0.23 -0.04 1.79 1.48 2qisA1 LYS 271 HG2 -0.00 -0.04 -0.19 -0.04 1.46 1.19 2qisA1 LYS 271 HG3 -0.00 -0.01 -0.27 -0.04 1.46 1.14 2qisA1 LYS 271 HD2 0.03 0.02 -0.06 -0.04 1.69 1.64 2qisA1 LYS 271 HD3 0.02 0.02 -0.06 -0.04 1.68 1.62 2qisA1 LYS 271 HE2 -0.01 0.00 -0.07 -0.04 2.99 2.87 2qisA1 LYS 271 HE3 -0.01 -0.03 -0.09 -0.04 2.99 2.82 2qisA1 ILE 272 H 0.01 0.08 0.14 -0.55 8.25 7.93 2qisA1 ILE 272 HA -0.02 0.13 0.81 -0.75 4.18 4.34 2qisA1 ILE 272 HB 0.00 -0.12 0.16 -0.04 1.89 1.90 2qisA1 ILE 272 HG12 0.00 -0.06 -0.02 -0.04 1.49 1.37 2qisA1 ILE 272 HG13 -0.01 0.04 0.00 -0.04 1.21 1.20 2qisA1 ILE 272 HG23 -0.02 0.07 -0.03 -0.04 0.93 0.91 2qisA1 ILE 272 HD13 -0.01 0.01 -0.14 -0.04 0.88 0.70 2qisA1 GLY 273 H -0.05 0.18 0.24 -0.55 8.43 8.26 2qisA1 GLY 273 HA2 -0.03 -0.01 0.46 -0.51 4.01 3.91 2qisA1 GLY 273 HA3 -0.06 0.32 0.46 -0.51 4.01 4.22 2qisA1 THR 274 H -0.03 0.07 0.22 -0.55 8.28 7.99 2qisA1 THR 274 HA -0.05 0.18 0.75 -0.75 4.39 4.52 2qisA1 THR 274 HB -0.02 0.07 0.13 -0.04 4.32 4.46 2qisA1 THR 274 HG23 0.00 0.06 -0.21 -0.04 1.22 1.04 2qisA1 ASP 275 H -0.04 0.10 0.09 -0.55 8.40 8.00 2qisA1 ASP 275 HA -0.02 0.18 0.14 -0.75 4.63 4.17 2qisA1 ASP 275 HB2 -0.00 -0.02 0.11 -0.04 2.71 2.76 2qisA1 ASP 275 HB3 0.03 0.01 -0.01 -0.04 2.70 2.68 2qisA1 ILE 276 H -0.11 0.09 -0.11 -0.55 8.25 7.58 2qisA1 ILE 276 HA -0.64 0.09 0.48 -0.75 4.18 3.35 2qisA1 ILE 276 HB -0.18 0.00 0.08 -0.04 1.89 1.75 2qisA1 ILE 276 HG12 0.06 0.02 0.01 -0.04 1.49 1.54 2qisA1 ILE 276 HG13 -0.02 -0.10 0.02 -0.04 1.21 1.07 2qisA1 ILE 276 HG23 -0.34 0.03 -0.07 -0.04 0.93 0.50 2qisA1 ILE 276 HD13 -0.17 0.03 -0.00 -0.04 0.88 0.70 2qisA1 GLN 277 H -0.15 0.07 -0.21 -0.55 8.47 7.63 2qisA1 GLN 277 HA -0.14 0.12 0.27 -0.75 4.36 3.86 2qisA1 GLN 277 HB2 -0.07 0.10 0.04 -0.04 2.15 2.18 2qisA1 GLN 277 HB3 -0.06 0.01 -0.12 -0.04 2.02 1.81 2qisA1 GLN 277 HG2 -0.06 0.02 0.02 -0.04 2.40 2.35 2qisA1 GLN 277 HG3 -0.09 0.12 0.02 -0.04 2.39 2.40 2qisA1 GLN 277 HE21 -0.07 0.02 0.02 -0.04 6.97 6.90 2qisA1 GLN 277 HE22 -0.06 0.02 0.02 -0.04 7.69 7.64 2qisA1 ASP 278 H -0.10 0.33 -0.40 -0.55 8.40 7.69 2qisA1 ASP 278 HA -0.03 0.12 0.40 -0.75 4.63 4.37 2qisA1 ASP 278 HB2 -0.02 -0.07 0.01 -0.04 2.71 2.58 2qisA1 ASP 278 HB3 0.00 0.01 0.08 -0.04 2.70 2.76 2qisA1 ASN 279 H -0.18 0.24 -0.41 -0.55 8.53 7.63 2qisA1 ASN 279 HA 0.13 -0.08 0.27 -0.75 4.76 4.32 2qisA1 ASN 279 HB2 0.06 -0.06 -0.20 -0.04 2.88 2.64 2qisA1 ASN 279 HB3 0.11 0.26 -0.20 -0.04 2.79 2.92 2qisA1 ASN 279 HD21 0.11 0.02 0.11 -0.04 7.03 7.22 2qisA1 ASN 279 HD22 0.11 0.39 -0.09 -0.04 7.74 8.11 2qisA1 LYS 280 H 0.04 0.35 -0.05 -0.55 8.42 8.21 2qisA1 LYS 280 HA 0.08 0.24 0.33 -0.75 4.32 4.23 2qisA1 LYS 280 HB2 0.03 -0.18 0.01 -0.04 1.87 1.69 2qisA1 LYS 280 HB3 0.03 -0.05 -0.15 -0.04 1.79 1.58 2qisA1 LYS 280 HG2 0.02 0.09 -0.16 -0.04 1.46 1.36 2qisA1 LYS 280 HG3 0.02 -0.14 -0.07 -0.04 1.46 1.23 2qisA1 LYS 280 HD2 0.04 -0.09 -0.09 -0.04 1.69 1.52 2qisA1 LYS 280 HD3 0.06 0.21 -0.15 -0.04 1.68 1.75 2qisA1 LYS 280 HE2 0.02 0.08 -0.06 -0.04 2.99 2.99 2qisA1 LYS 280 HE3 0.02 -0.12 -0.08 -0.04 2.99 2.76 2qisA1 CYS 281 H -0.01 0.27 0.03 -0.55 8.50 8.23 2qisA1 CYS 281 HA -1.01 0.10 0.61 -0.75 4.58 3.52 2qisA1 CYS 281 HB2 0.11 0.18 0.07 -0.04 2.97 3.29 2qisA1 CYS 281 HB3 0.06 -0.03 0.16 -0.04 2.97 3.12 2qisA1 SER 282 H -0.19 0.45 -0.20 -0.55 8.46 7.98 2qisA1 SER 282 HA 0.15 0.13 0.41 -0.75 4.49 4.43 2qisA1 SER 282 HB2 0.06 0.08 -0.01 -0.04 3.95 4.04 2qisA1 SER 282 HB3 0.03 0.01 0.04 -0.04 3.93 3.96 2qisA1 TRP 283 H 0.19 0.21 0.12 -0.55 7.97 7.94 2qisA1 TRP 283 HA -0.85 0.10 0.40 -0.75 4.62 3.52 2qisA1 TRP 283 HB2 -0.50 0.05 0.13 -0.04 3.23 2.87 2qisA1 TRP 283 HB3 -0.22 -0.00 0.09 -0.04 3.23 3.06 2qisA1 TRP 283 HD1 -0.66 0.02 -0.00 -0.04 7.22 6.53 2qisA1 TRP 283 HE1 -0.43 0.03 -0.03 -0.04 10.20 9.72 2qisA1 TRP 283 HE3 -0.08 -0.04 -0.23 -0.04 7.59 7.20 2qisA1 TRP 283 HZ2 -0.20 0.04 -0.07 -0.04 7.44 7.17 2qisA1 TRP 283 HZ3 0.12 0.02 -0.08 -0.04 7.13 7.14 2qisA1 TRP 283 HH2 0.08 0.01 -0.34 -0.04 7.19 6.90 2qisA1 LEU 284 H 0.07 0.08 -0.31 -0.55 8.37 7.66 2qisA1 LEU 284 HA -0.37 0.09 0.31 -0.75 4.35 3.64 2qisA1 LEU 284 HB2 -0.05 -0.03 0.01 -0.04 1.64 1.53 2qisA1 LEU 284 HB3 -0.71 0.05 -0.06 -0.04 1.64 0.87 2qisA1 LEU 284 HG 0.25 -0.06 -0.13 -0.04 1.64 1.66 2qisA1 LEU 284 HD13 0.14 0.03 0.02 -0.04 0.93 1.08 2qisA1 LEU 284 HD23 0.32 0.01 -0.07 -0.04 0.89 1.11 2qisA1 VAL 285 H -0.16 0.11 -0.22 -0.55 8.24 7.42 2qisA1 VAL 285 HA -0.14 0.05 0.40 -0.75 4.13 3.67 2qisA1 VAL 285 HB -0.11 -0.05 0.09 -0.04 2.12 2.00 2qisA1 VAL 285 HG13 -0.57 0.11 -0.03 -0.04 0.97 0.43 2qisA1 VAL 285 HG23 -0.40 0.02 0.02 -0.04 0.95 0.54 2qisA1 VAL 286 H -0.32 0.39 -0.30 -0.55 8.24 7.46 2qisA1 VAL 286 HA -0.13 0.17 0.35 -0.75 4.13 3.76 2qisA1 VAL 286 HB -0.49 0.07 0.04 -0.04 2.12 1.70 2qisA1 VAL 286 HG13 -0.21 -0.02 -0.25 -0.04 0.97 0.45 2qisA1 VAL 286 HG23 -0.09 0.03 -0.29 -0.04 0.95 0.56 2qisA1 GLN 287 H -0.66 0.49 -0.14 -0.55 8.47 7.61 2qisA1 GLN 287 HA -0.41 0.03 0.42 -0.75 4.36 3.64 2qisA1 GLN 287 HB2 -0.81 0.05 0.10 -0.04 2.15 1.45 2qisA1 GLN 287 HB3 -0.56 -0.01 -0.01 -0.04 2.02 1.40 2qisA1 GLN 287 HG2 -2.06 0.15 0.03 -0.04 2.40 0.48 2qisA1 GLN 287 HG3 -2.58 -0.05 -0.05 -0.04 2.39 -0.34 2qisA1 GLN 287 HE21 -0.26 -0.01 -0.05 -0.04 6.97 6.61 2qisA1 GLN 287 HE22 -0.90 -0.02 -0.06 -0.04 7.69 6.67 2qisA1 CYS 288 H -0.36 0.58 -0.12 -0.55 8.50 8.05 2qisA1 CYS 288 HA -0.09 0.02 0.46 -0.75 4.58 4.21 2qisA1 CYS 288 HB2 -0.22 0.02 0.09 -0.04 2.97 2.82 2qisA1 CYS 288 HB3 -0.05 0.14 0.18 -0.04 2.97 3.20 2qisA1 LEU 289 H -0.10 0.64 -0.11 -0.55 8.37 8.26 2qisA1 LEU 289 HA 0.05 -0.04 0.33 -0.75 4.35 3.93 2qisA1 LEU 289 HB2 -0.03 0.15 0.20 -0.04 1.64 1.93 2qisA1 LEU 289 HB3 0.05 -0.03 0.04 -0.04 1.64 1.66 2qisA1 LEU 289 HG -0.02 0.00 0.09 -0.04 1.64 1.67 2qisA1 LEU 289 HD13 0.12 -0.01 0.03 -0.04 0.93 1.03 2qisA1 LEU 289 HD23 0.07 -0.04 0.00 -0.04 0.89 0.88 2qisA1 GLN 290 H -0.11 0.33 -0.34 -0.55 8.47 7.80 2qisA1 GLN 290 HA -0.04 0.02 0.52 -0.75 4.36 4.11 2qisA1 GLN 290 HB2 -0.14 0.13 0.16 -0.04 2.15 2.25 2qisA1 GLN 290 HB3 -0.08 -0.06 0.03 -0.04 2.02 1.88 2qisA1 GLN 290 HG2 -0.06 -0.06 0.06 -0.04 2.40 2.30 2qisA1 GLN 290 HG3 -0.11 0.17 0.06 -0.04 2.39 2.47 2qisA1 GLN 290 HE21 -0.08 -0.05 -0.02 -0.04 6.97 6.78 2qisA1 GLN 290 HE22 -0.07 -0.07 -0.00 -0.04 7.69 7.50 2qisA1 ARG 291 H -0.05 0.41 -0.27 -0.55 8.46 8.00 2qisA1 ARG 291 HA -0.02 0.16 0.90 -0.75 4.34 4.63 2qisA1 ARG 291 HB2 -0.03 0.04 0.10 -0.04 1.90 1.96 2qisA1 ARG 291 HB3 -0.02 -0.08 0.10 -0.04 1.80 1.76 2qisA1 ARG 291 HG2 -0.04 -0.05 -0.06 -0.04 1.67 1.49 2qisA1 ARG 291 HG3 -0.08 -0.03 -0.20 -0.04 1.67 1.33 2qisA1 ARG 291 HD2 -0.11 0.04 -0.06 -0.04 3.22 3.05 2qisA1 ARG 291 HD3 -0.04 0.05 0.01 -0.04 3.22 3.21 2qisA1 ALA 292 H 0.02 0.30 -0.01 -0.55 8.40 8.16 2qisA1 ALA 292 HA 0.04 -0.06 0.23 -0.75 4.34 3.79 2qisA1 ALA 292 HB3 0.08 -0.03 -0.05 -0.04 1.41 1.37 2qisA1 THR 293 H 0.04 0.01 0.20 -0.55 8.28 7.99 2qisA1 THR 293 HA 0.02 0.25 0.62 -0.75 4.39 4.53 2qisA1 THR 293 HB 0.02 0.04 0.21 -0.04 4.32 4.54 2qisA1 THR 293 HG23 0.02 0.05 0.10 -0.04 1.22 1.35 2qisA1 PRO 294 HA 0.01 0.14 0.48 -0.51 4.44 4.56 2qisA1 PRO 294 HB2 0.00 0.00 0.06 -0.04 2.28 2.31 2qisA1 PRO 294 HB3 -0.03 0.07 0.10 -0.04 2.02 2.12 2qisA1 PRO 294 HG2 -0.02 0.06 0.10 -0.04 2.03 2.13 2qisA1 PRO 294 HG3 -0.04 0.11 0.10 -0.04 2.03 2.16 2qisA1 PRO 294 HD2 0.00 0.05 0.24 -0.04 3.68 3.93 2qisA1 PRO 294 HD3 -0.00 0.21 0.24 -0.04 3.65 4.06 2qisA1 GLU 295 H 0.03 0.13 -0.17 -0.55 8.60 8.04 2qisA1 GLU 295 HA 0.05 0.11 0.41 -0.75 4.29 4.11 2qisA1 GLN 296 H 0.05 0.05 -0.19 -0.55 8.47 7.84 2qisA1 GLN 296 HA 0.04 0.07 0.48 -0.75 4.36 4.19 2qisA1 GLN 296 HB2 0.06 -0.02 0.15 -0.04 2.15 2.30 2qisA1 GLN 296 HB3 0.05 0.06 0.02 -0.04 2.02 2.11 2qisA1 GLN 296 HG2 0.03 0.05 0.03 -0.04 2.40 2.48 2qisA1 GLN 296 HG3 0.03 -0.08 0.05 -0.04 2.39 2.35 2qisA1 GLN 296 HE21 0.03 0.10 -0.03 -0.04 6.97 7.03 2qisA1 GLN 296 HE22 0.03 -0.01 -0.00 -0.04 7.69 7.67 2qisA1 TYR 297 H 0.17 0.65 -0.21 -0.55 8.29 8.35 2qisA1 TYR 297 HA 0.00 0.01 0.44 -0.75 4.56 4.27 2qisA1 TYR 297 HB2 -0.01 0.12 0.00 -0.04 3.06 3.13 2qisA1 TYR 297 HB3 -0.00 0.17 0.11 -0.04 2.98 3.22 2qisA1 TYR 297 HD2 -0.01 0.06 -0.16 -0.04 7.15 6.99 2qisA1 TYR 297 HE2 -0.02 0.02 -0.06 -0.04 6.85 6.74 2qisA1 GLN 298 H 0.16 0.42 -0.24 -0.55 8.47 8.26 2qisA1 GLN 298 HA 0.07 0.03 0.44 -0.75 4.36 4.15 2qisA1 GLN 298 HB2 0.07 0.12 0.17 -0.04 2.15 2.47 2qisA1 GLN 298 HB3 0.04 -0.03 -0.01 -0.04 2.02 1.99 2qisA1 GLN 298 HG2 0.13 0.10 0.06 -0.04 2.40 2.65 2qisA1 GLN 298 HG3 0.06 -0.03 0.02 -0.04 2.39 2.40 2qisA1 GLN 298 HE21 0.16 0.00 -0.02 -0.04 6.97 7.07 2qisA1 GLN 298 HE22 0.22 0.01 -0.03 -0.04 7.69 7.85 2qisA1 ILE 299 H 0.02 0.36 -0.18 -0.55 8.25 7.91 2qisA1 ILE 299 HA -0.00 0.03 0.41 -0.75 4.18 3.86 2qisA1 ILE 299 HB 0.01 0.10 0.18 -0.04 1.89 2.14 2qisA1 ILE 299 HG12 0.01 -0.03 0.02 -0.04 1.49 1.44 2qisA1 ILE 299 HG13 0.02 0.10 0.08 -0.04 1.21 1.36 2qisA1 ILE 299 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.72 2qisA1 ILE 299 HD13 0.02 -0.03 -0.05 -0.04 0.88 0.77 2qisA1 LEU 300 H -0.04 0.60 -0.08 -0.55 8.37 8.30 2qisA1 LEU 300 HA -0.02 -0.02 0.42 -0.75 4.35 3.98 2qisA1 LEU 300 HB2 -0.05 0.01 0.10 -0.04 1.64 1.66 2qisA1 LEU 300 HB3 -0.22 0.15 0.16 -0.04 1.64 1.69 2qisA1 LEU 300 HG -0.19 0.00 -0.16 -0.04 1.64 1.25 2qisA1 LEU 300 HD13 -0.00 -0.02 0.02 -0.04 0.93 0.88 2qisA1 LEU 300 HD23 -0.13 -0.00 -0.03 -0.04 0.89 0.69 2qisA1 LYS 301 H -0.19 0.57 -0.15 -0.55 8.42 8.09 2qisA1 LYS 301 HA -0.11 -0.03 0.34 -0.75 4.32 3.77 2qisA1 LYS 301 HB2 -0.32 0.00 0.12 -0.04 1.87 1.63 2qisA1 LYS 301 HB3 -0.07 0.11 0.17 -0.04 1.79 1.96 2qisA1 LYS 301 HG2 -0.02 0.05 -0.12 -0.04 1.46 1.32 2qisA1 LYS 301 HG3 -0.07 -0.07 0.03 -0.04 1.46 1.31 2qisA1 LYS 301 HD2 0.10 -0.06 -0.00 -0.04 1.69 1.69 2qisA1 LYS 301 HD3 0.05 0.01 -0.00 -0.04 1.68 1.69 2qisA1 GLU 302 H -0.02 0.47 -0.23 -0.55 8.60 8.28 2qisA1 GLU 302 HA 0.00 0.04 0.39 -0.75 4.29 3.97 2qisA1 ASN 303 H 0.01 0.31 -0.39 -0.55 8.53 7.92 2qisA1 ASN 303 HA -0.01 0.09 0.85 -0.75 4.76 4.95 2qisA1 ASN 303 HB2 -0.00 0.15 0.05 -0.04 2.88 3.04 2qisA1 ASN 303 HB3 -0.02 0.00 0.06 -0.04 2.79 2.78 2qisA1 ASN 303 HD21 -0.01 -0.11 -0.05 -0.04 7.03 6.82 2qisA1 ASN 303 HD22 -0.01 0.49 0.05 -0.04 7.74 8.23 2qisA1 TYR 304 H 0.13 0.45 0.05 -0.55 8.29 8.36 2qisA1 TYR 304 HA -0.03 -0.05 0.47 -0.75 4.56 4.19 2qisA1 TYR 304 HB2 -0.01 0.15 0.12 -0.04 3.06 3.28 2qisA1 TYR 304 HB3 0.03 0.01 -0.00 -0.04 2.98 2.97 2qisA1 TYR 304 HD2 0.08 0.02 -0.05 -0.04 7.15 7.16 2qisA1 TYR 304 HE2 0.12 0.00 -0.11 -0.04 6.85 6.83 2qisA1 GLY 305 H -0.58 0.29 0.24 -0.55 8.43 7.83 2qisA1 GLY 305 HA2 -0.16 0.06 0.29 -0.51 4.01 3.68 2qisA1 GLY 305 HA3 0.01 0.01 0.22 -0.51 4.01 3.75 2qisA1 GLN 306 H -0.12 0.14 -0.05 -0.55 8.47 7.89 2qisA1 GLN 306 HA -0.04 0.16 0.94 -0.75 4.36 4.67 2qisA1 GLN 306 HB2 -0.04 0.11 -0.12 -0.04 2.15 2.05 2qisA1 GLN 306 HB3 -0.03 -0.22 0.03 -0.04 2.02 1.76 2qisA1 GLN 306 HG2 -0.01 -0.06 -0.03 -0.04 2.40 2.25 2qisA1 GLN 306 HG3 -0.01 0.17 -0.60 -0.04 2.39 1.91 2qisA1 GLN 306 HE21 0.01 0.26 -0.30 -0.04 6.97 6.90 2qisA1 GLN 306 HE22 0.02 0.47 -0.37 -0.04 7.69 7.76 2qisA1 LYS 307 H -0.03 0.17 0.18 -0.55 8.42 8.18 2qisA1 LYS 307 HA -0.05 0.13 0.39 -0.75 4.32 4.04 2qisA1 LYS 307 HB2 -0.02 -0.02 0.13 -0.04 1.87 1.92 2qisA1 LYS 307 HB3 -0.02 -0.02 0.08 -0.04 1.79 1.79 2qisA1 GLU 308 H -0.03 0.08 -0.20 -0.55 8.60 7.90 2qisA1 GLU 308 HA -0.03 0.06 0.41 -0.75 4.29 3.98 2qisA1 GLU 308 HB2 -0.03 0.06 0.12 -0.04 2.09 2.21 2qisA1 GLU 308 HB3 -0.03 -0.13 0.05 -0.04 1.99 1.84 2qisA1 GLU 308 HG2 -0.02 0.04 0.05 -0.04 2.34 2.37 2qisA1 GLU 308 HG3 -0.02 0.03 0.05 -0.04 2.34 2.36 2qisA1 ALA 309 H -0.03 0.19 0.27 -0.55 8.40 8.28 2qisA1 ALA 309 HA -0.05 0.12 0.47 -0.75 4.34 4.13 2qisA1 ALA 309 HB3 -0.03 0.03 0.14 -0.04 1.41 1.51 2qisA1 GLU 310 H -0.03 0.09 -0.13 -0.55 8.60 7.99 2qisA1 GLU 310 HA -0.03 0.09 0.42 -0.75 4.29 4.01 2qisA1 GLU 310 HB2 -0.02 0.06 -0.01 -0.04 2.09 2.07 2qisA1 GLU 310 HB3 -0.02 0.03 0.08 -0.04 1.99 2.04 2qisA1 LYS 311 H -0.04 0.13 -0.31 -0.55 8.42 7.65 2qisA1 LYS 311 HA -0.04 0.05 0.54 -0.75 4.32 4.12 2qisA1 LYS 311 HB2 -0.04 0.09 0.12 -0.04 1.87 1.99 2qisA1 LYS 311 HB3 -0.04 0.26 0.12 -0.04 1.79 2.09 2qisA1 LYS 311 HG2 -0.02 0.02 0.02 -0.04 1.46 1.44 2qisA1 LYS 311 HG3 -0.02 -0.17 0.02 -0.04 1.46 1.24 2qisA1 LYS 311 HD2 -0.02 -0.14 0.03 -0.04 1.69 1.51 2qisA1 LYS 311 HD3 -0.02 0.22 0.08 -0.04 1.68 1.92 2qisA1 LYS 311 HE2 -0.01 -0.11 0.02 -0.04 2.99 2.84 2qisA1 LYS 311 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.96 2qisA1 VAL 312 H -0.07 0.51 -0.04 -0.55 8.24 8.10 2qisA1 VAL 312 HA -0.12 0.02 0.41 -0.75 4.13 3.69 2qisA1 VAL 312 HB -0.08 0.09 0.14 -0.04 2.12 2.23 2qisA1 VAL 312 HG13 -0.12 -0.03 -0.05 -0.04 0.97 0.72 2qisA1 VAL 312 HG23 -0.10 0.04 -0.03 -0.04 0.95 0.82 2qisA1 ALA 313 H -0.07 0.52 -0.25 -0.55 8.40 8.05 2qisA1 ALA 313 HA -0.08 -0.00 0.43 -0.75 4.34 3.93 2qisA1 ALA 313 HB3 -0.04 0.04 0.10 -0.04 1.41 1.47 2qisA1 ARG 314 H -0.06 0.43 -0.21 -0.55 8.46 8.07 2qisA1 ARG 314 HA -0.04 0.00 0.47 -0.75 4.34 4.01 2qisA1 VAL 315 H -0.11 0.50 -0.24 -0.55 8.24 7.83 2qisA1 VAL 315 HA -0.20 0.02 0.52 -0.75 4.13 3.72 2qisA1 VAL 315 HB -0.22 0.13 0.15 -0.04 2.12 2.14 2qisA1 VAL 315 HG13 -0.47 -0.04 -0.09 -0.04 0.97 0.34 2qisA1 VAL 315 HG23 -0.01 0.07 -0.10 -0.04 0.95 0.87 2qisA1 LYS 316 H -0.21 0.61 -0.00 -0.55 8.42 8.27 2qisA1 LYS 316 HA -0.25 -0.04 0.38 -0.75 4.32 3.66 2qisA1 LYS 316 HB2 -0.19 0.03 0.13 -0.04 1.87 1.79 2qisA1 LYS 316 HB3 -0.10 0.12 0.14 -0.04 1.79 1.92 2qisA1 LYS 316 HG2 0.04 -0.04 -0.15 -0.04 1.46 1.27 2qisA1 LYS 316 HG3 -0.28 -0.06 0.03 -0.04 1.46 1.10 2qisA1 LYS 316 HD2 -0.19 0.02 0.03 -0.04 1.69 1.51 2qisA1 LYS 316 HD3 -0.06 -0.01 -0.00 -0.04 1.68 1.57 2qisA1 LYS 316 HE2 0.10 -0.07 -0.02 -0.04 2.99 2.97 2qisA1 LYS 316 HE3 -0.39 0.04 -0.04 -0.04 2.99 2.55 2qisA1 ALA 317 H -0.06 0.58 -0.24 -0.55 8.40 8.13 2qisA1 ALA 317 HA 0.05 -0.00 0.43 -0.75 4.34 4.06 2qisA1 ALA 317 HB3 -0.00 0.03 0.09 -0.04 1.41 1.49 2qisA1 LEU 318 H -0.05 0.54 -0.16 -0.55 8.37 8.16 2qisA1 LEU 318 HA 0.05 -0.01 0.50 -0.75 4.35 4.14 2qisA1 LEU 318 HB2 -0.01 0.07 0.15 -0.04 1.64 1.81 2qisA1 LEU 318 HB3 -0.04 0.13 0.19 -0.04 1.64 1.87 2qisA1 LEU 318 HG 0.12 -0.02 -0.16 -0.04 1.64 1.54 2qisA1 LEU 318 HD13 0.05 -0.03 0.04 -0.04 0.93 0.95 2qisA1 LEU 318 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 2qisA1 TYR 319 H 0.05 0.62 -0.09 -0.55 8.29 8.32 2qisA1 TYR 319 HA 0.07 0.01 0.39 -0.75 4.56 4.28 2qisA1 TYR 319 HB2 0.24 0.19 0.15 -0.04 3.06 3.60 2qisA1 TYR 319 HB3 0.31 -0.11 -0.02 -0.04 2.98 3.12 2qisA1 TYR 319 HD2 0.04 -0.02 -0.07 -0.04 7.15 7.05 2qisA1 TYR 319 HE2 -0.00 -0.03 -0.08 -0.04 6.85 6.70 2qisA1 GLU 320 H 0.24 0.61 -0.14 -0.55 8.60 8.77 2qisA1 GLU 320 HA 0.12 -0.07 0.55 -0.75 4.29 4.13 2qisA1 GLU 320 HB2 0.12 0.12 0.19 -0.04 2.09 2.48 2qisA1 GLU 320 HB3 0.10 -0.04 0.06 -0.04 1.99 2.07 2qisA1 GLU 320 HG2 0.20 -0.07 0.04 -0.04 2.34 2.47 2qisA1 GLU 320 HG3 0.43 0.08 0.06 -0.04 2.34 2.86 2qisA1 GLU 321 H 0.09 0.64 -0.05 -0.55 8.60 8.74 2qisA1 GLU 321 HA 0.05 0.00 0.49 -0.75 4.29 4.08 2qisA1 GLU 321 HB2 0.04 -0.03 0.13 -0.04 2.09 2.20 2qisA1 GLU 321 HB3 0.06 0.13 0.23 -0.04 1.99 2.37 2qisA1 GLU 321 HG2 0.04 0.02 -0.24 -0.04 2.34 2.12 2qisA1 GLU 321 HG3 0.03 -0.03 0.06 -0.04 2.34 2.36 2qisA1 LEU 322 H 0.10 0.43 -0.26 -0.55 8.37 8.09 2qisA1 LEU 322 HA 0.03 0.12 0.67 -0.75 4.35 4.42 2qisA1 LEU 322 HB2 0.07 0.01 0.08 -0.04 1.64 1.76 2qisA1 LEU 322 HB3 0.01 -0.02 0.12 -0.04 1.64 1.71 2qisA1 LEU 322 HG 0.06 0.03 -0.04 -0.04 1.64 1.65 2qisA1 LEU 322 HD13 0.06 -0.02 -0.05 -0.04 0.93 0.87 2qisA1 LEU 322 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 2qisA1 ASP 323 H 0.05 0.41 -0.51 -0.55 8.40 7.81 2qisA1 ASP 323 HA 0.03 0.04 0.34 -0.75 4.63 4.29 2qisA1 LEU 324 H 0.06 0.55 -0.06 -0.55 8.37 8.37 2qisA1 LEU 324 HA 0.03 0.07 0.32 -0.75 4.35 4.02 2qisA1 LEU 324 HB2 0.10 0.04 0.03 -0.04 1.64 1.76 2qisA1 LEU 324 HB3 0.05 -0.09 -0.01 -0.04 1.64 1.54 2qisA1 LEU 324 HG -0.00 0.13 0.00 -0.04 1.64 1.73 2qisA1 LEU 324 HD13 -0.49 -0.04 -0.01 -0.04 0.93 0.35 2qisA1 LEU 324 HD23 -0.15 0.03 -0.19 -0.04 0.89 0.55 2qisA1 PRO 325 HA 0.19 0.05 0.55 -0.51 4.44 4.72 2qisA1 PRO 325 HB2 -0.06 0.03 0.01 -0.04 2.28 2.22 2qisA1 PRO 325 HB3 -0.08 0.06 0.06 -0.04 2.02 2.02 2qisA1 PRO 325 HG2 -0.33 0.09 0.03 -0.04 2.03 1.78 2qisA1 PRO 325 HG3 -1.28 0.05 0.02 -0.04 2.03 0.77 2qisA1 PRO 325 HD2 -0.05 0.08 -0.01 -0.04 3.68 3.66 2qisA1 PRO 325 HD3 -0.13 0.11 -0.02 -0.04 3.65 3.57 2qisA1 ALA 326 H 0.03 0.22 -0.31 -0.55 8.40 7.79 2qisA1 ALA 326 HA 0.03 0.02 0.42 -0.75 4.34 4.05 2qisA1 ALA 326 HB3 0.02 0.06 0.09 -0.04 1.41 1.55 2qisA1 VAL 327 H 0.09 0.51 -0.05 -0.55 8.24 8.25 2qisA1 VAL 327 HA 0.11 0.02 0.51 -0.75 4.13 4.02 2qisA1 VAL 327 HB 0.13 0.06 0.16 -0.04 2.12 2.43 2qisA1 VAL 327 HG13 0.15 -0.02 -0.08 -0.04 0.97 0.98 2qisA1 VAL 327 HG23 0.02 0.08 0.02 -0.04 0.95 1.03 2qisA1 PHE 328 H 0.34 0.67 -0.10 -0.55 8.34 8.70 2qisA1 PHE 328 HA 0.16 -0.01 0.42 -0.75 4.62 4.43 2qisA1 PHE 328 HB2 0.09 -0.03 0.08 -0.04 3.15 3.24 2qisA1 PHE 328 HB3 -0.35 0.16 0.17 -0.04 3.06 3.00 2qisA1 PHE 328 HD2 -0.88 0.02 -0.08 -0.04 7.28 6.30 2qisA1 PHE 328 HE2 -0.37 0.00 -0.13 -0.04 7.38 6.84 2qisA1 PHE 328 HZ -0.19 0.03 -0.01 -0.04 7.32 7.12 2qisA1 LEU 329 H 0.02 0.56 -0.07 -0.55 8.37 8.33 2qisA1 LEU 329 HA -0.30 -0.00 0.44 -0.75 4.35 3.73 2qisA1 LEU 329 HB2 -0.01 0.12 0.17 -0.04 1.64 1.87 2qisA1 LEU 329 HB3 -0.04 0.06 0.06 -0.04 1.64 1.67 2qisA1 LEU 329 HG -0.08 -0.04 0.04 -0.04 1.64 1.52 2qisA1 LEU 329 HD13 -0.02 -0.00 0.02 -0.04 0.93 0.88 2qisA1 LEU 329 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.82 2qisA1 GLN 330 H -0.01 0.57 -0.14 -0.55 8.47 8.34 2qisA1 GLN 330 HA -0.06 0.01 0.53 -0.75 4.36 4.08 2qisA1 GLN 330 HB2 0.01 0.05 0.14 -0.04 2.15 2.31 2qisA1 GLN 330 HB3 0.06 0.13 0.15 -0.04 2.02 2.32 2qisA1 GLN 330 HG2 0.02 0.01 -0.00 -0.04 2.40 2.39 2qisA1 GLN 330 HG3 0.01 -0.05 -0.14 -0.04 2.39 2.18 2qisA1 GLN 330 HE21 -0.04 0.01 0.03 -0.04 6.97 6.93 2qisA1 GLN 330 HE22 -0.04 -0.06 0.05 -0.04 7.69 7.60 2qisA1 TYR 331 H 0.09 0.57 -0.13 -0.55 8.29 8.27 2qisA1 TYR 331 HA -0.00 -0.01 0.42 -0.75 4.56 4.21 2qisA1 TYR 331 HB2 0.21 0.00 0.09 -0.04 3.06 3.32 2qisA1 TYR 331 HB3 -0.10 0.11 0.19 -0.04 2.98 3.13 2qisA1 TYR 331 HD2 -0.11 0.05 -0.08 -0.04 7.15 6.97 2qisA1 TYR 331 HE2 0.16 0.01 -0.03 -0.04 6.85 6.94 2qisA1 GLU 332 H -0.38 0.64 -0.12 -0.55 8.60 8.20 2qisA1 GLU 332 HA -0.27 -0.01 0.44 -0.75 4.29 3.69 2qisA1 GLU 332 HB2 -0.61 0.01 0.09 -0.04 2.09 1.55 2qisA1 GLU 332 HB3 -0.33 0.13 0.14 -0.04 1.99 1.89 2qisA1 GLU 332 HG2 -0.10 -0.01 -0.18 -0.04 2.34 2.01 2qisA1 GLU 332 HG3 -0.16 -0.04 0.05 -0.04 2.34 2.15 2qisA1 GLU 333 H -0.20 0.47 -0.15 -0.55 8.60 8.18 2qisA1 GLU 333 HA -0.16 0.01 0.49 -0.75 4.29 3.89 2qisA1 ASP 334 H -0.17 0.60 -0.04 -0.55 8.40 8.24 2qisA1 ASP 334 HA -0.10 0.00 0.36 -0.75 4.63 4.14 2qisA1 ASP 334 HB2 -0.14 0.08 0.15 -0.04 2.71 2.76 2qisA1 ASP 334 HB3 -0.09 -0.05 0.03 -0.04 2.70 2.54 2qisA1 SER 335 H -0.43 0.69 -0.11 -0.55 8.46 8.07 2qisA1 SER 335 HA -0.17 -0.01 0.47 -0.75 4.49 4.03 2qisA1 SER 335 HB2 -0.83 0.01 0.11 -0.04 3.95 3.20 2qisA1 SER 335 HB3 -0.44 0.11 0.17 -0.04 3.93 3.73 2qisA1 TYR 336 H -0.29 0.65 -0.10 -0.55 8.29 8.00 2qisA1 TYR 336 HA -1.11 -0.02 0.45 -0.75 4.56 3.12 2qisA1 TYR 336 HB2 -0.89 0.06 0.16 -0.04 3.06 2.35 2qisA1 TYR 336 HB3 -0.43 0.14 0.22 -0.04 2.98 2.87 2qisA1 TYR 336 HD2 -0.92 0.02 -0.04 -0.04 7.15 6.16 2qisA1 TYR 336 HE2 -0.18 0.00 -0.08 -0.04 6.85 6.55 2qisA1 SER 337 H -0.14 0.51 -0.16 -0.55 8.46 8.12 2qisA1 SER 337 HA -0.27 0.00 0.39 -0.75 4.49 3.85 2qisA1 SER 337 HB2 -0.09 0.12 0.14 -0.04 3.95 4.08 2qisA1 SER 337 HB3 -0.09 -0.05 0.03 -0.04 3.93 3.78 2qisA1 HIS 338 H -0.06 0.50 -0.18 -0.55 8.41 8.13 2qisA1 HIS 338 HA -0.12 0.01 0.57 -0.75 4.63 4.33 2qisA1 HIS 338 HB2 -0.10 0.08 0.16 -0.04 3.26 3.37 2qisA1 HIS 338 HB3 -0.13 0.11 0.21 -0.04 3.20 3.35 2qisA1 HIS 338 HD2 -0.03 -0.00 -0.05 -0.04 6.97 6.85 2qisA1 HIS 338 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.67 2qisA1 ILE 339 H -0.22 0.73 -0.00 -0.55 8.25 8.21 2qisA1 ILE 339 HA -0.30 0.02 0.43 -0.75 4.18 3.58 2qisA1 ILE 339 HB -0.16 -0.06 0.07 -0.04 1.89 1.71 2qisA1 ILE 339 HG12 -0.51 0.06 0.11 -0.04 1.49 1.11 2qisA1 ILE 339 HG13 -0.43 0.06 -0.13 -0.04 1.21 0.67 2qisA1 ILE 339 HG23 -0.03 0.05 -0.03 -0.04 0.93 0.88 2qisA1 ILE 339 HD13 -0.03 -0.03 -0.05 -0.04 0.88 0.74 2qisA1 MET 340 H -0.43 0.58 -0.22 -0.55 8.47 7.86 2qisA1 MET 340 HA -0.27 -0.02 0.47 -0.75 4.52 3.95 2qisA1 MET 340 HB2 -0.37 0.12 0.14 -0.04 2.15 2.00 2qisA1 MET 340 HB3 -0.27 -0.06 0.03 -0.04 2.03 1.68 2qisA1 MET 340 HG2 -1.04 0.25 0.07 -0.04 2.63 1.87 2qisA1 MET 340 HG3 -0.82 -0.04 -0.03 -0.04 2.56 1.63 2qisA1 MET 340 HE3 -0.13 -0.01 -0.01 -0.04 2.10 1.91 2qisA1 ALA 341 H -0.22 0.55 -0.13 -0.55 8.40 8.06 2qisA1 ALA 341 HA -0.14 -0.01 0.52 -0.75 4.34 3.96 2qisA1 ALA 341 HB3 -0.12 0.04 0.14 -0.04 1.41 1.43 2qisA1 LEU 342 H -0.28 0.56 -0.15 -0.55 8.37 7.95 2qisA1 LEU 342 HA -0.09 0.01 0.49 -0.75 4.35 4.00 2qisA1 LEU 342 HB2 -0.25 0.12 0.18 -0.04 1.64 1.65 2qisA1 LEU 342 HB3 -0.10 -0.06 -0.05 -0.04 1.64 1.39 2qisA1 LEU 342 HG -0.65 0.16 0.02 -0.04 1.64 1.14 2qisA1 LEU 342 HD13 -0.27 0.01 -0.03 -0.04 0.93 0.61 2qisA1 LEU 342 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.79 2qisA1 ILE 343 H -0.20 0.62 -0.08 -0.55 8.25 8.04 2qisA1 ILE 343 HA -0.28 -0.01 0.51 -0.75 4.18 3.64 2qisA1 ILE 343 HB -0.15 0.15 0.19 -0.04 1.89 2.04 2qisA1 ILE 343 HG12 -0.23 -0.08 0.01 -0.04 1.49 1.15 2qisA1 ILE 343 HG13 -0.22 0.11 0.05 -0.04 1.21 1.11 2qisA1 ILE 343 HG23 -0.04 -0.02 -0.09 -0.04 0.93 0.74 2qisA1 ILE 343 HD13 -0.06 -0.02 -0.16 -0.04 0.88 0.60 2qisA1 GLU 344 H -0.14 0.55 -0.11 -0.55 8.60 8.35 2qisA1 GLU 344 HA -0.09 -0.03 0.40 -0.75 4.29 3.82 2qisA1 GLU 344 HB2 -0.12 0.18 0.19 -0.04 2.09 2.29 2qisA1 GLU 344 HB3 -0.10 -0.05 0.04 -0.04 1.99 1.84 2qisA1 GLU 344 HG2 -0.08 -0.07 0.05 -0.04 2.34 2.20 2qisA1 GLU 344 HG3 -0.11 0.17 0.07 -0.04 2.34 2.42 2qisA1 GLN 345 H -0.17 0.33 -0.31 -0.55 8.47 7.77 2qisA1 GLN 345 HA -0.23 0.04 0.51 -0.75 4.36 3.93 2qisA1 GLN 345 HB2 -0.28 -0.02 0.09 -0.04 2.15 1.90 2qisA1 GLN 345 HB3 -0.41 0.06 0.17 -0.04 2.02 1.80 2qisA1 GLN 345 HG2 -1.43 0.02 -0.20 -0.04 2.40 0.75 2qisA1 GLN 345 HG3 -0.47 -0.04 0.04 -0.04 2.39 1.88 2qisA1 GLN 345 HE21 -0.14 -0.04 -0.02 -0.04 6.97 6.73 2qisA1 GLN 345 HE22 -0.38 -0.01 -0.02 -0.04 7.69 7.24 2qisA1 TYR 346 H -0.10 0.49 -0.01 -0.55 8.29 8.11 2qisA1 TYR 346 HA -0.09 0.18 0.56 -0.75 4.56 4.45 2qisA1 TYR 346 HB2 -0.23 0.12 0.07 -0.04 3.06 2.98 2qisA1 TYR 346 HB3 -0.17 0.02 0.04 -0.04 2.98 2.84 2qisA1 TYR 346 HD2 -0.12 0.04 0.03 -0.04 7.15 7.05 2qisA1 TYR 346 HE2 -0.07 -0.03 -0.03 -0.04 6.85 6.69 2qisA1 ALA 347 H -0.09 0.48 0.04 -0.55 8.40 8.28 2qisA1 ALA 347 HA -0.06 -0.03 0.29 -0.75 4.34 3.79 2qisA1 ALA 347 HB3 0.04 -0.03 0.04 -0.04 1.41 1.42 2qisA1 ALA 348 H -0.01 0.10 -0.16 -0.55 8.40 7.79 2qisA1 ALA 348 HA 0.02 0.06 0.25 -0.75 4.34 3.91 2qisA1 ALA 348 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 2qisA1 PRO 349 HA 0.01 0.01 0.31 -0.51 4.44 4.26 2qisA1 PRO 349 HB2 0.00 0.02 0.11 -0.04 2.28 2.37 2qisA1 PRO 349 HB3 0.01 -0.01 0.09 -0.04 2.02 2.06 2qisA1 PRO 349 HG2 0.01 0.04 -0.02 -0.04 2.03 2.01 2qisA1 PRO 349 HG3 0.01 -0.04 0.07 -0.04 2.03 2.03 2qisA1 PRO 349 HD2 0.03 0.09 0.17 -0.04 3.68 3.92 2qisA1 PRO 349 HD3 0.02 0.07 0.38 -0.04 3.65 4.08 2qisA1 LEU 350 H 0.06 0.49 0.10 -0.55 8.37 8.47 2qisA1 LEU 350 HA -0.00 0.09 0.49 -0.75 4.35 4.18 2qisA1 LEU 350 HB2 0.19 0.08 0.00 -0.04 1.64 1.87 2qisA1 LEU 350 HB3 -0.02 -0.02 0.06 -0.04 1.64 1.61 2qisA1 LEU 350 HG 0.06 0.09 0.03 -0.04 1.64 1.78 2qisA1 LEU 350 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 2qisA1 LEU 350 HD23 -0.04 -0.02 -0.05 -0.04 0.89 0.74 2qisA1 PRO 351 HA 0.01 0.16 0.53 -0.51 4.44 4.62 2qisA1 PRO 351 HB2 -0.04 -0.23 0.06 -0.04 2.28 2.03 2qisA1 PRO 351 HB3 -0.02 0.06 0.13 -0.04 2.02 2.14 2qisA1 PRO 351 HG2 -0.07 0.08 0.05 -0.04 2.03 2.05 2qisA1 PRO 351 HG3 -0.05 0.14 0.13 -0.04 2.03 2.21 2qisA1 PRO 351 HD2 -0.07 0.04 0.16 -0.04 3.68 3.77 2qisA1 PRO 351 HD3 -0.04 0.21 0.22 -0.04 3.65 4.00 2qisA1 PRO 352 HA 0.22 0.08 0.40 -0.51 4.44 4.63 2qisA1 PRO 352 HB2 0.03 -0.01 0.01 -0.04 2.28 2.27 2qisA1 PRO 352 HB3 0.04 0.04 0.06 -0.04 2.02 2.12 2qisA1 PRO 352 HG2 0.01 0.04 0.07 -0.04 2.03 2.10 2qisA1 PRO 352 HG3 0.03 0.11 0.06 -0.04 2.03 2.18 2qisA1 PRO 352 HD2 0.01 0.04 0.20 -0.04 3.68 3.90 2qisA1 PRO 352 HD3 0.03 0.31 0.22 -0.04 3.65 4.17 2qisA1 ALA 353 H 0.01 0.17 -0.35 -0.55 8.40 7.68 2qisA1 ALA 353 HA 0.03 -0.01 0.30 -0.75 4.34 3.90 2qisA1 ALA 353 HB3 -0.00 0.04 0.02 -0.04 1.41 1.42 2qisA1 VAL 354 H -0.08 0.44 -0.34 -0.55 8.24 7.72 2qisA1 VAL 354 HA -0.14 0.01 0.35 -0.75 4.13 3.60 2qisA1 VAL 354 HB -0.52 0.10 0.05 -0.04 2.12 1.71 2qisA1 VAL 354 HG13 -0.51 -0.01 -0.11 -0.04 0.97 0.30 2qisA1 VAL 354 HG23 -0.17 0.00 0.03 -0.04 0.95 0.78 2qisA1 PHE 355 H -0.05 0.33 -0.16 -0.55 8.34 7.91 2qisA1 PHE 355 HA 0.03 0.07 0.55 -0.75 4.62 4.52 2qisA1 PHE 355 HB2 -0.02 0.10 0.11 -0.04 3.15 3.29 2qisA1 PHE 355 HB3 -0.02 -0.03 -0.01 -0.04 3.06 2.95 2qisA1 PHE 355 HD2 -0.01 -0.01 -0.02 -0.04 7.28 7.20 2qisA1 PHE 355 HE2 -0.01 0.06 -0.04 -0.04 7.38 7.35 2qisA1 PHE 355 HZ -0.03 0.02 -0.03 -0.04 7.32 7.24 2qisA1 LEU 356 H 0.11 0.59 0.03 -0.55 8.37 8.56 2qisA1 LEU 356 HA 0.06 0.04 0.39 -0.75 4.35 4.08 2qisA1 LEU 356 HB2 0.05 -0.01 0.04 -0.04 1.64 1.67 2qisA1 LEU 356 HB3 0.04 -0.01 -0.03 -0.04 1.64 1.61 2qisA1 LEU 356 HG 0.06 0.12 -0.07 -0.04 1.64 1.71 2qisA1 LEU 356 HD13 0.01 -0.01 -0.13 -0.04 0.93 0.76 2qisA1 LEU 356 HD23 -0.02 0.00 -0.03 -0.04 0.89 0.80 2qisA1 GLY 357 H 0.07 0.67 -0.15 -0.55 8.43 8.47 2qisA1 GLY 357 HA2 0.09 0.01 0.43 -0.51 4.01 4.03 2qisA1 GLY 357 HA3 0.17 0.07 0.27 -0.51 4.01 4.02 2qisA1 LEU 358 H 0.11 0.32 -0.25 -0.55 8.37 8.00 2qisA1 LEU 358 HA -0.04 0.01 0.42 -0.75 4.35 3.98 2qisA1 LEU 358 HB2 0.13 0.08 0.15 -0.04 1.64 1.96 2qisA1 LEU 358 HB3 0.15 0.13 0.15 -0.04 1.64 2.03 2qisA1 LEU 358 HG 0.30 -0.03 -0.11 -0.04 1.64 1.76 2qisA1 LEU 358 HD13 0.05 -0.01 0.02 -0.04 0.93 0.95 2qisA1 LEU 358 HD23 0.26 -0.00 0.02 -0.04 0.89 1.12 2qisA1 ALA 359 H 0.12 0.54 -0.18 -0.55 8.40 8.33 2qisA1 ALA 359 HA 0.26 -0.02 0.34 -0.75 4.34 4.17 2qisA1 ALA 359 HB3 0.09 0.03 0.07 -0.04 1.41 1.56 2qisA1 ARG 360 H 0.10 0.60 -0.12 -0.55 8.46 8.48 2qisA1 ARG 360 HA 0.10 0.03 0.43 -0.75 4.34 4.15 2qisA1 ARG 360 HB2 0.06 -0.02 0.12 -0.04 1.90 2.03 2qisA1 ARG 360 HB3 0.03 0.09 0.15 -0.04 1.80 2.03 2qisA1 ARG 360 HG2 0.01 0.03 -0.15 -0.04 1.67 1.52 2qisA1 ARG 360 HG3 0.03 -0.01 0.05 -0.04 1.67 1.69 2qisA1 LYS 361 H -0.02 0.32 -0.42 -0.55 8.42 7.73 2qisA1 LYS 361 HA -0.08 0.01 0.35 -0.75 4.32 3.85 2qisA1 LYS 361 HB2 -0.41 0.12 0.15 -0.04 1.87 1.69 2qisA1 LYS 361 HB3 -0.19 0.04 0.04 -0.04 1.79 1.64 2qisA1 LYS 361 HG2 -0.65 -0.07 -0.02 -0.04 1.46 0.68 2qisA1 LYS 361 HG3 -0.19 -0.00 0.02 -0.04 1.46 1.24 2qisA1 ILE 362 H 0.11 0.35 -0.13 -0.55 8.25 8.03 2qisA1 ILE 362 HA 0.18 0.12 0.69 -0.75 4.18 4.42 2qisA1 ILE 362 HB 0.43 -0.07 0.05 -0.04 1.89 2.26 2qisA1 ILE 362 HG12 0.15 0.13 0.06 -0.04 1.49 1.79 2qisA1 ILE 362 HG13 -0.41 -0.04 -0.25 -0.04 1.21 0.47 2qisA1 ILE 362 HG23 0.27 0.06 -0.06 -0.04 0.93 1.16 2qisA1 ILE 362 HD13 -0.00 -0.02 -0.08 -0.04 0.88 0.73 2qisA1 TYR 363 H 0.22 0.52 -0.14 -0.55 8.29 8.35 2qisA1 TYR 363 HA 0.06 0.15 0.55 -0.75 4.56 4.56 2qisA1 TYR 363 HB2 -0.05 0.14 0.07 -0.04 3.06 3.18 2qisA1 TYR 363 HB3 -0.29 -0.04 0.04 -0.04 2.98 2.65 2qisA1 TYR 363 HD2 -0.25 0.12 0.04 -0.04 7.15 7.01 2qisA1 TYR 363 HE2 -0.76 -0.03 -0.03 -0.04 6.85 6.00