============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. TYR 13 0.840 17.090 14.083 15.829 -99.200 -91.000 TYR 25 0.840 12.079 -0.776 33.577 -99.200 -91.000 HIS 26 0.900 18.836 -2.395 38.161 -99.200 -91.000 TRP 34 1.040 1.134 9.222 29.123 -99.200 -91.000 TRP6 34 1.020 -1.129 9.435 28.503 -99.200 -91.000 HIS 65 0.900 -0.483 5.234 28.057 -99.200 -91.000 PHE 79 1.000 12.417 13.261 35.832 -99.200 -91.000 PHE 84 1.000 7.933 22.816 21.453 -99.200 -91.000 TYR 102 0.840 17.733 41.152 3.607 -99.200 -91.000 PHE 116 1.000 11.902 36.689 13.051 -99.200 -91.000 TRP 139 1.040 13.404 17.929 38.349 -99.200 -91.000 TRP6 139 1.020 14.991 19.667 38.381 -99.200 -91.000 PHE 143 1.000 15.729 16.141 24.301 -99.200 -91.000 TYR 156 0.840 11.086 37.653 30.583 -99.200 -91.000 HIS 186 0.900 36.780 12.823 33.854 -99.200 -91.000 PHE 189 1.000 32.489 20.050 27.702 -99.200 -91.000 HIS 194 0.900 23.482 25.064 19.680 -99.200 -91.000 PHE 196 1.000 34.963 29.845 24.032 -99.200 -91.000 HIS 199 0.900 41.690 24.779 32.848 -99.200 -91.000 TYR 201 0.840 41.326 18.790 34.006 -99.200 -91.000 HIS 217 0.900 50.552 21.993 14.457 -99.200 -91.000 TRP 221 1.040 39.268 25.961 15.523 -99.200 -91.000 TRP6 221 1.020 37.876 27.864 15.447 -99.200 -91.000 PHE 225 1.000 41.370 32.362 17.418 -99.200 -91.000 TYR 236 0.840 26.312 25.048 16.984 -99.200 -91.000 HIS 237 0.900 32.858 29.109 20.733 -99.200 -91.000 TYR 239 0.840 27.425 28.979 12.374 -99.200 -91.000 TYR 240 0.840 28.758 33.867 17.017 -99.200 -91.000 PHE 241 1.000 36.226 33.494 18.276 -99.200 -91.000 PHE 271 1.000 8.993 10.734 10.128 -99.200 -91.000 TYR 274 0.840 11.920 5.854 12.368 -99.200 -91.000 TYR 282 0.840 25.889 9.910 19.722 -99.200 -91.000 TYR 283 0.840 19.951 18.236 21.531 -99.200 -91.000 TYR 295 0.840 14.065 7.299 40.185 -99.200 -91.000 PHE 354 1.000 20.286 37.075 19.445 -99.200 -91.000 TYR 367 0.840 9.281 46.601 14.334 -99.200 -91.000 HIS 395 0.900 9.543 32.224 10.135 -99.200 -91.000 TYR 398 0.840 3.865 28.194 11.931 -99.200 -91.000 PHE 402 1.000 7.084 39.926 17.631 -99.200 -91.000 PHE 403 1.000 2.448 39.433 12.172 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s6yA1 ARG 4 HA 0.03 0.04 0.27 -0.75 4.34 3.92 1s6yA1 ARG 4 HB2 0.05 -0.07 0.04 -0.04 1.90 1.88 1s6yA1 ARG 4 HB3 0.06 -0.05 -0.10 -0.04 1.80 1.68 1s6yA1 ARG 4 HG2 0.02 0.17 0.10 -0.04 1.67 1.92 1s6yA1 ARG 4 HG3 0.04 -0.06 0.04 -0.04 1.67 1.65 1s6yA1 ARG 4 HD2 0.07 -0.06 -0.02 -0.04 3.22 3.18 1s6yA1 ARG 4 HD3 0.09 0.01 -0.13 -0.04 3.22 3.15 1s6yA1 LEU 5 H 0.02 0.42 0.31 -0.55 8.37 8.57 1s6yA1 LEU 5 HA 0.08 0.17 0.54 -0.75 4.35 4.38 1s6yA1 LEU 5 HB2 -0.00 -0.04 -0.01 -0.04 1.64 1.54 1s6yA1 LEU 5 HB3 0.14 -0.02 -0.09 -0.04 1.64 1.62 1s6yA1 LEU 5 HG -0.12 0.05 -0.08 -0.04 1.64 1.45 1s6yA1 LEU 5 HD13 -0.40 -0.01 -0.18 -0.04 0.93 0.29 1s6yA1 LEU 5 HD23 0.20 0.02 -0.10 -0.04 0.89 0.96 1s6yA1 LYS 6 H 0.09 0.24 0.32 -0.55 8.42 8.51 1s6yA1 LYS 6 HA 0.16 0.25 0.98 -0.75 4.32 4.96 1s6yA1 LYS 6 HB2 0.07 0.03 0.06 -0.04 1.87 1.98 1s6yA1 LYS 6 HB3 0.02 0.04 0.16 -0.04 1.79 1.96 1s6yA1 LYS 6 HG2 -0.01 -0.07 -0.26 -0.04 1.46 1.09 1s6yA1 LYS 6 HG3 0.17 -0.06 -0.03 -0.04 1.46 1.50 1s6yA1 LYS 6 HD2 -0.14 -0.03 -0.09 -0.04 1.69 1.39 1s6yA1 LYS 6 HD3 -0.23 0.08 -0.31 -0.04 1.68 1.18 1s6yA1 LYS 6 HE2 -1.24 -0.05 -0.02 -0.04 2.99 1.65 1s6yA1 LYS 6 HE3 -0.89 -0.15 -0.07 -0.04 2.99 1.84 1s6yA1 ILE 7 H 0.21 0.62 0.34 -0.55 8.25 8.87 1s6yA1 ILE 7 HA 0.19 0.28 1.06 -0.75 4.18 4.95 1s6yA1 ILE 7 HB 0.13 -0.02 0.10 -0.04 1.89 2.06 1s6yA1 ILE 7 HG12 0.26 0.03 -0.11 -0.04 1.49 1.63 1s6yA1 ILE 7 HG13 0.16 -0.07 -0.50 -0.04 1.21 0.76 1s6yA1 ILE 7 HG23 0.13 -0.02 -0.27 -0.04 0.93 0.73 1s6yA1 ILE 7 HD13 -0.00 0.00 -0.15 -0.04 0.88 0.69 1s6yA1 ALA 8 H 0.12 0.60 0.35 -0.55 8.40 8.92 1s6yA1 ALA 8 HA 0.19 0.18 0.95 -0.75 4.34 4.90 1s6yA1 ALA 8 HB3 0.03 0.05 -0.03 -0.04 1.41 1.42 1s6yA1 THR 9 H 0.13 0.73 0.32 -0.55 8.28 8.91 1s6yA1 THR 9 HA 0.03 0.19 0.91 -0.75 4.39 4.77 1s6yA1 THR 9 HB 0.06 0.04 0.14 -0.04 4.32 4.52 1s6yA1 THR 9 HG23 -0.04 -0.04 -0.32 -0.04 1.22 0.78 1s6yA1 ILE 10 H 0.06 0.72 0.23 -0.55 8.25 8.71 1s6yA1 ILE 10 HA 0.04 0.03 0.71 -0.75 4.18 4.21 1s6yA1 ILE 10 HB 0.12 0.06 0.20 -0.04 1.89 2.23 1s6yA1 ILE 10 HG12 -0.04 -0.00 -0.05 -0.04 1.49 1.36 1s6yA1 ILE 10 HG13 0.02 -0.06 -0.12 -0.04 1.21 1.01 1s6yA1 ILE 10 HG23 -0.15 -0.02 -0.15 -0.04 0.93 0.56 1s6yA1 ILE 10 HD13 0.04 0.05 -0.09 -0.04 0.88 0.84 1s6yA1 GLY 11 H 0.05 0.37 0.29 -0.55 8.43 8.59 1s6yA1 GLY 11 HA2 0.10 -0.10 0.32 -0.51 4.01 3.83 1s6yA1 GLY 11 HA3 0.12 0.21 0.46 -0.51 4.01 4.29 1s6yA1 GLY 12 H 0.05 0.70 0.33 -0.55 8.43 8.97 1s6yA1 GLY 12 HA2 0.03 0.09 0.37 -0.51 4.01 3.99 1s6yA1 GLY 12 HA3 0.04 0.03 0.22 -0.51 4.01 3.79 1s6yA1 GLY 13 H 0.05 0.00 -0.30 -0.55 8.43 7.64 1s6yA1 GLY 13 HA2 0.06 0.16 0.07 -0.51 4.01 3.79 1s6yA1 GLY 13 HA3 0.04 -0.06 0.21 -0.51 4.01 3.69 1s6yA1 SER 14 H 0.08 0.37 -0.78 -0.55 8.46 7.58 1s6yA1 SER 14 HA 0.14 0.03 0.54 -0.75 4.49 4.44 1s6yA1 SER 14 HB2 0.09 0.18 0.09 -0.04 3.95 4.27 1s6yA1 SER 14 HB3 0.09 0.06 0.05 -0.04 3.93 4.09 1s6yA1 SER 15 H -0.04 0.12 0.17 -0.55 8.46 8.16 1s6yA1 SER 15 HA -0.11 0.15 0.46 -0.75 4.49 4.23 1s6yA1 SER 15 HB2 -0.33 0.01 0.14 -0.04 3.95 3.73 1s6yA1 SER 15 HB3 -0.65 -0.06 0.08 -0.04 3.93 3.25 1s6yA1 TYR 16 H -0.04 0.04 -0.26 -0.55 8.29 7.48 1s6yA1 TYR 16 HA 0.04 0.20 0.44 -0.75 4.56 4.48 1s6yA1 TYR 16 HB2 0.07 0.03 -0.06 -0.04 3.06 3.06 1s6yA1 TYR 16 HB3 0.09 -0.06 0.06 -0.04 2.98 3.03 1s6yA1 TYR 16 HD2 0.04 0.06 -0.05 -0.04 7.15 7.16 1s6yA1 TYR 16 HE2 0.04 0.02 -0.11 -0.04 6.85 6.75 1s6yA1 THR 17 H 0.05 0.39 -0.53 -0.55 8.28 7.64 1s6yA1 THR 17 HA 0.05 -0.05 0.31 -0.75 4.39 3.95 1s6yA1 THR 17 HB -0.04 0.12 0.09 -0.04 4.32 4.44 1s6yA1 THR 17 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.10 1s6yA1 PRO 18 HA -0.06 0.08 0.42 -0.51 4.44 4.37 1s6yA1 PRO 18 HB2 -0.01 0.03 -0.01 -0.04 2.28 2.24 1s6yA1 PRO 18 HB3 -0.09 0.08 0.04 -0.04 2.02 2.01 1s6yA1 PRO 18 HG2 -0.34 0.10 0.04 -0.04 2.03 1.79 1s6yA1 PRO 18 HG3 -0.45 0.05 0.04 -0.04 2.03 1.63 1s6yA1 PRO 18 HD2 -0.03 0.22 -0.14 -0.04 3.68 3.69 1s6yA1 PRO 18 HD3 -0.16 0.12 0.03 -0.04 3.65 3.59 1s6yA1 GLU 19 H 0.06 0.26 -0.33 -0.55 8.60 8.04 1s6yA1 GLU 19 HA 0.01 0.09 0.38 -0.75 4.29 4.02 1s6yA1 GLU 19 HB2 0.10 0.04 0.12 -0.04 2.09 2.31 1s6yA1 GLU 19 HB3 0.11 -0.07 0.02 -0.04 1.99 2.00 1s6yA1 GLU 19 HG2 -0.04 0.02 0.05 -0.04 2.34 2.33 1s6yA1 GLU 19 HG3 -0.05 0.15 0.03 -0.04 2.34 2.43 1s6yA1 LEU 20 H 0.08 0.38 -0.22 -0.55 8.37 8.06 1s6yA1 LEU 20 HA 0.09 -0.02 0.34 -0.75 4.35 4.01 1s6yA1 LEU 20 HB2 0.13 -0.11 0.02 -0.04 1.64 1.64 1s6yA1 LEU 20 HB3 0.06 0.21 0.15 -0.04 1.64 2.02 1s6yA1 LEU 20 HG 0.06 0.06 -0.30 -0.04 1.64 1.42 1s6yA1 LEU 20 HD13 0.14 -0.02 -0.07 -0.04 0.93 0.94 1s6yA1 LEU 20 HD23 0.03 -0.00 -0.13 -0.04 0.89 0.75 1s6yA1 VAL 21 H 0.02 0.48 -0.02 -0.55 8.24 8.17 1s6yA1 VAL 21 HA 0.02 0.02 0.28 -0.75 4.13 3.69 1s6yA1 VAL 21 HB -0.01 0.08 0.07 -0.04 2.12 2.22 1s6yA1 VAL 21 HG13 -0.01 0.02 -0.00 -0.04 0.97 0.95 1s6yA1 VAL 21 HG23 -0.03 0.02 0.03 -0.04 0.95 0.93 1s6yA1 GLU 22 H 0.01 0.62 -0.22 -0.55 8.60 8.46 1s6yA1 GLU 22 HA 0.01 0.03 0.41 -0.75 4.29 3.98 1s6yA1 GLU 22 HB2 0.00 0.03 0.07 -0.04 2.09 2.15 1s6yA1 GLU 22 HB3 0.01 0.09 0.14 -0.04 1.99 2.18 1s6yA1 GLU 22 HG2 0.00 -0.01 -0.29 -0.04 2.34 2.00 1s6yA1 GLU 22 HG3 0.01 -0.03 -0.01 -0.04 2.34 2.27 1s6yA1 GLY 23 H 0.02 0.48 -0.26 -0.55 8.43 8.14 1s6yA1 GLY 23 HA2 0.02 -0.04 0.42 -0.51 4.01 3.90 1s6yA1 GLY 23 HA3 0.03 0.02 0.27 -0.51 4.01 3.82 1s6yA1 LEU 24 H 0.03 0.49 -0.11 -0.55 8.37 8.24 1s6yA1 LEU 24 HA 0.03 0.00 0.36 -0.75 4.35 3.99 1s6yA1 LEU 24 HB2 0.04 0.11 0.08 -0.04 1.64 1.83 1s6yA1 LEU 24 HB3 0.06 0.01 -0.03 -0.04 1.64 1.65 1s6yA1 LEU 24 HG 0.04 0.11 -0.07 -0.04 1.64 1.67 1s6yA1 LEU 24 HD13 0.04 -0.01 -0.12 -0.04 0.93 0.80 1s6yA1 LEU 24 HD23 -0.00 -0.02 -0.12 -0.04 0.89 0.71 1s6yA1 ILE 25 H 0.03 0.61 -0.15 -0.55 8.25 8.19 1s6yA1 ILE 25 HA 0.05 0.02 0.49 -0.75 4.18 4.00 1s6yA1 ILE 25 HB 0.02 0.11 0.21 -0.04 1.89 2.19 1s6yA1 ILE 25 HG12 -0.02 -0.02 0.04 -0.04 1.49 1.45 1s6yA1 ILE 25 HG13 0.00 0.06 0.06 -0.04 1.21 1.29 1s6yA1 ILE 25 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.76 1s6yA1 ILE 25 HD13 -0.01 -0.02 -0.13 -0.04 0.88 0.67 1s6yA1 LYS 26 H 0.03 0.64 -0.02 -0.55 8.42 8.52 1s6yA1 LYS 26 HA 0.04 -0.02 0.42 -0.75 4.32 4.00 1s6yA1 LYS 26 HB2 0.03 0.14 0.20 -0.04 1.87 2.20 1s6yA1 LYS 26 HB3 0.03 -0.07 -0.04 -0.04 1.79 1.67 1s6yA1 LYS 26 HG2 0.02 -0.03 0.06 -0.04 1.46 1.47 1s6yA1 LYS 26 HG3 0.02 0.04 0.01 -0.04 1.46 1.49 1s6yA1 LYS 26 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.61 1s6yA1 LYS 26 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 1s6yA1 LYS 26 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 1s6yA1 LYS 26 HE3 0.02 0.00 0.02 -0.04 2.99 2.99 1s6yA1 ARG 27 H 0.06 0.35 -0.52 -0.55 8.46 7.79 1s6yA1 ARG 27 HA 0.05 0.09 0.65 -0.75 4.34 4.38 1s6yA1 ARG 27 HB2 0.02 0.10 0.02 -0.04 1.90 1.99 1s6yA1 ARG 27 HB3 0.01 -0.09 0.09 -0.04 1.80 1.77 1s6yA1 ARG 27 HG2 0.02 -0.04 -0.11 -0.04 1.67 1.49 1s6yA1 ARG 27 HG3 0.02 0.02 -0.15 -0.04 1.67 1.52 1s6yA1 ARG 27 HD2 -0.00 0.01 -0.17 -0.04 3.22 3.01 1s6yA1 ARG 27 HD3 -0.01 0.02 -0.15 -0.04 3.22 3.03 1s6yA1 TYR 28 H 0.18 0.44 -0.21 -0.55 8.29 8.15 1s6yA1 TYR 28 HA -0.00 0.18 0.28 -0.75 4.56 4.27 1s6yA1 TYR 28 HB2 0.01 0.10 0.16 -0.04 3.06 3.28 1s6yA1 TYR 28 HB3 0.03 -0.02 0.10 -0.04 2.98 3.05 1s6yA1 TYR 28 HD2 0.01 -0.00 -0.10 -0.04 7.15 7.02 1s6yA1 TYR 28 HE2 -0.00 0.05 -0.10 -0.04 6.85 6.75 1s6yA1 HIS 29 H 0.20 0.13 -0.19 -0.55 8.41 8.01 1s6yA1 HIS 29 HA -0.06 0.05 0.40 -0.75 4.63 4.27 1s6yA1 HIS 29 HB2 0.05 -0.00 0.07 -0.04 3.26 3.35 1s6yA1 HIS 29 HB3 0.02 -0.03 0.02 -0.04 3.20 3.17 1s6yA1 HIS 29 HD2 0.04 -0.01 0.01 -0.04 6.97 6.96 1s6yA1 HIS 29 HE1 0.01 -0.02 -0.05 -0.04 7.75 7.64 1s6yA1 GLU 30 H 0.09 0.14 -0.25 -0.55 8.60 8.03 1s6yA1 GLU 30 HA 0.07 0.04 0.53 -0.75 4.29 4.18 1s6yA1 GLU 30 HB2 0.03 0.13 0.07 -0.04 2.09 2.28 1s6yA1 GLU 30 HB3 0.07 -0.03 0.01 -0.04 1.99 2.01 1s6yA1 GLU 30 HG2 0.13 -0.02 -0.02 -0.04 2.34 2.39 1s6yA1 GLU 30 HG3 0.11 -0.06 0.01 -0.04 2.34 2.36 1s6yA1 LEU 31 H -0.15 0.36 -0.23 -0.55 8.37 7.80 1s6yA1 LEU 31 HA -0.33 0.19 0.81 -0.75 4.35 4.27 1s6yA1 LEU 31 HB2 -0.08 0.10 -0.05 -0.04 1.64 1.57 1s6yA1 LEU 31 HB3 -0.13 -0.10 0.01 -0.04 1.64 1.37 1s6yA1 LEU 31 HG -0.09 -0.02 -0.19 -0.04 1.64 1.29 1s6yA1 LEU 31 HD13 -0.13 -0.04 -0.14 -0.04 0.93 0.58 1s6yA1 LEU 31 HD23 -0.37 0.03 -0.16 -0.04 0.89 0.35 1s6yA1 PRO 32 HA -0.56 0.15 0.45 -0.51 4.44 3.97 1s6yA1 PRO 32 HB2 -0.08 -0.06 0.18 -0.04 2.28 2.27 1s6yA1 PRO 32 HB3 -0.21 0.05 0.07 -0.04 2.02 1.88 1s6yA1 PRO 32 HG2 -0.20 -0.04 0.09 -0.04 2.03 1.84 1s6yA1 PRO 32 HG3 -0.02 0.03 0.05 -0.04 2.03 2.05 1s6yA1 PRO 32 HD2 -0.65 0.09 0.14 -0.04 3.68 3.21 1s6yA1 PRO 32 HD3 -0.18 0.26 -0.20 -0.04 3.65 3.48 1s6yA1 VAL 33 H 0.01 0.57 0.16 -0.55 8.24 8.44 1s6yA1 VAL 33 HA 0.04 0.02 0.55 -0.75 4.13 3.98 1s6yA1 VAL 33 HB 0.14 0.03 0.07 -0.04 2.12 2.31 1s6yA1 VAL 33 HG13 0.10 -0.03 -0.30 -0.04 0.97 0.69 1s6yA1 VAL 33 HG23 -0.01 0.02 -0.15 -0.04 0.95 0.77 1s6yA1 GLY 34 H 0.09 0.46 0.35 -0.55 8.43 8.79 1s6yA1 GLY 34 HA2 0.12 0.12 0.52 -0.51 4.01 4.27 1s6yA1 GLY 34 HA3 0.11 -0.01 0.31 -0.51 4.01 3.91 1s6yA1 GLU 35 H 0.15 0.41 0.23 -0.55 8.60 8.85 1s6yA1 GLU 35 HA 0.16 0.22 0.88 -0.75 4.29 4.79 1s6yA1 GLU 35 HB2 0.36 -0.04 -0.06 -0.04 2.09 2.31 1s6yA1 GLU 35 HB3 0.27 0.04 -0.03 -0.04 1.99 2.22 1s6yA1 GLU 35 HG2 0.19 -0.02 -0.03 -0.04 2.34 2.45 1s6yA1 GLU 35 HG3 0.32 -0.06 0.06 -0.04 2.34 2.61 1s6yA1 LEU 36 H 0.11 0.80 0.24 -0.55 8.37 8.96 1s6yA1 LEU 36 HA 0.21 0.23 1.00 -0.75 4.35 5.03 1s6yA1 LEU 36 HB2 0.09 0.01 -0.07 -0.04 1.64 1.63 1s6yA1 LEU 36 HB3 0.04 0.03 0.07 -0.04 1.64 1.74 1s6yA1 LEU 36 HG 0.06 -0.07 -0.28 -0.04 1.64 1.32 1s6yA1 LEU 36 HD13 0.10 0.06 -0.10 -0.04 0.93 0.95 1s6yA1 LEU 36 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.77 1s6yA1 TRP 37 H 0.47 0.58 0.23 -0.55 7.97 8.70 1s6yA1 TRP 37 HA 0.10 0.21 0.95 -0.75 4.62 5.13 1s6yA1 TRP 37 HB2 0.02 0.04 0.16 -0.04 3.23 3.41 1s6yA1 TRP 37 HB3 0.02 -0.12 -0.05 -0.04 3.23 3.04 1s6yA1 TRP 37 HD1 0.01 0.01 -0.28 -0.04 7.22 6.91 1s6yA1 TRP 37 HE1 -0.31 0.03 -0.12 -0.04 10.20 9.76 1s6yA1 TRP 37 HE3 0.01 -0.09 -0.25 -0.04 7.59 7.22 1s6yA1 TRP 37 HZ2 -0.45 0.02 -0.09 -0.04 7.44 6.88 1s6yA1 TRP 37 HZ3 -0.00 -0.10 -0.19 -0.04 7.13 6.80 1s6yA1 TRP 37 HH2 -0.08 -0.04 -0.10 -0.04 7.19 6.93 1s6yA1 LEU 38 H 0.06 0.88 0.42 -0.55 8.37 9.18 1s6yA1 LEU 38 HA 0.09 0.14 0.96 -0.75 4.35 4.79 1s6yA1 LEU 38 HB2 0.01 -0.01 0.22 -0.04 1.64 1.82 1s6yA1 LEU 38 HB3 0.03 -0.10 0.08 -0.04 1.64 1.60 1s6yA1 LEU 38 HG 0.01 0.12 -0.07 -0.04 1.64 1.66 1s6yA1 LEU 38 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.85 1s6yA1 LEU 38 HD23 0.04 0.00 -0.10 -0.04 0.89 0.79 1s6yA1 VAL 39 H 0.09 0.59 0.35 -0.55 8.24 8.71 1s6yA1 VAL 39 HA 0.09 0.43 1.02 -0.75 4.13 4.92 1s6yA1 VAL 39 HB 0.11 -0.01 -0.14 -0.04 2.12 2.04 1s6yA1 VAL 39 HG13 0.12 0.03 -0.23 -0.04 0.97 0.86 1s6yA1 VAL 39 HG23 0.01 -0.03 -0.13 -0.04 0.95 0.76 1s6yA1 ASP 40 H 0.03 0.51 0.36 -0.55 8.40 8.75 1s6yA1 ASP 40 HA 0.01 0.00 0.58 -0.75 4.63 4.47 1s6yA1 ASP 40 HB2 0.03 0.01 -0.33 -0.04 2.71 2.38 1s6yA1 ASP 40 HB3 0.01 0.08 -0.09 -0.04 2.70 2.66 1s6yA1 ILE 41 H 0.01 0.14 0.15 -0.55 8.25 8.00 1s6yA1 ILE 41 HA -0.00 0.33 0.99 -0.75 4.18 4.74 1s6yA1 ILE 41 HB 0.01 0.03 0.11 -0.04 1.89 2.00 1s6yA1 ILE 41 HG12 -0.00 -0.05 0.03 -0.04 1.49 1.43 1s6yA1 ILE 41 HG13 0.01 -0.13 -0.02 -0.04 1.21 1.03 1s6yA1 ILE 41 HG23 -0.03 0.03 -0.07 -0.04 0.93 0.82 1s6yA1 ILE 41 HD13 0.03 0.04 -0.00 -0.04 0.88 0.90 1s6yA1 PRO 42 HA 0.00 0.05 0.37 -0.51 4.44 4.35 1s6yA1 PRO 42 HB2 0.01 0.04 0.11 -0.04 2.28 2.40 1s6yA1 PRO 42 HB3 0.01 0.07 0.12 -0.04 2.02 2.17 1s6yA1 PRO 42 HG2 0.01 0.10 0.13 -0.04 2.03 2.23 1s6yA1 PRO 42 HG3 0.01 0.06 0.14 -0.04 2.03 2.20 1s6yA1 PRO 42 HD2 0.01 0.14 0.26 -0.04 3.68 4.04 1s6yA1 PRO 42 HD3 0.00 0.23 0.30 -0.04 3.65 4.14 1s6yA1 GLU 43 H 0.02 0.12 -0.32 -0.55 8.60 7.87 1s6yA1 GLU 43 HA 0.01 0.12 0.46 -0.75 4.29 4.12 1s6yA1 GLU 43 HB2 0.03 0.03 0.18 -0.04 2.09 2.30 1s6yA1 GLU 43 HB3 0.03 0.03 0.10 -0.04 1.99 2.11 1s6yA1 GLU 43 HG2 0.03 -0.08 -0.07 -0.04 2.34 2.18 1s6yA1 GLU 43 HG3 0.04 -0.01 -0.09 -0.04 2.34 2.23 1s6yA1 GLY 44 H -0.00 0.59 -0.34 -0.55 8.43 8.12 1s6yA1 GLY 44 HA2 -0.04 0.13 0.69 -0.51 4.01 4.29 1s6yA1 GLY 44 HA3 -0.01 -0.01 0.40 -0.51 4.01 3.89 1s6yA1 LYS 45 H -0.02 0.43 0.09 -0.55 8.42 8.37 1s6yA1 LYS 45 HA -0.02 0.07 0.38 -0.75 4.32 4.00 1s6yA1 LYS 45 HB2 -0.01 0.02 0.03 -0.04 1.87 1.88 1s6yA1 LYS 45 HB3 -0.01 0.00 -0.01 -0.04 1.79 1.73 1s6yA1 LYS 45 HG2 -0.01 0.16 0.13 -0.04 1.46 1.70 1s6yA1 LYS 45 HG3 -0.02 0.01 -0.20 -0.04 1.46 1.20 1s6yA1 LYS 45 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.61 1s6yA1 LYS 45 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 1s6yA1 LYS 45 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.95 1s6yA1 LYS 45 HE3 -0.01 0.02 0.03 -0.04 2.99 2.99 1s6yA1 GLU 46 H -0.06 0.12 -0.12 -0.55 8.60 7.99 1s6yA1 GLU 46 HA -0.06 0.15 0.61 -0.75 4.29 4.23 1s6yA1 GLU 46 HB2 -0.10 -0.04 0.09 -0.04 2.09 1.99 1s6yA1 GLU 46 HB3 -0.12 0.08 -0.04 -0.04 1.99 1.87 1s6yA1 GLU 46 HG2 -0.04 0.05 0.04 -0.04 2.34 2.34 1s6yA1 GLU 46 HG3 -0.04 -0.03 0.03 -0.04 2.34 2.26 1s6yA1 LYS 47 H -0.18 0.08 -0.18 -0.55 8.42 7.60 1s6yA1 LYS 47 HA -0.52 0.07 0.40 -0.75 4.32 3.52 1s6yA1 LYS 47 HB2 -0.14 0.07 0.20 -0.04 1.87 1.96 1s6yA1 LYS 47 HB3 -0.21 0.27 0.14 -0.04 1.79 1.95 1s6yA1 LYS 47 HG2 -1.24 0.04 0.08 -0.04 1.46 0.30 1s6yA1 LYS 47 HG3 -0.43 -0.12 0.07 -0.04 1.46 0.94 1s6yA1 LYS 47 HD2 -0.13 -0.01 0.09 -0.04 1.69 1.59 1s6yA1 LYS 47 HD3 -0.09 -0.04 0.15 -0.04 1.68 1.66 1s6yA1 LYS 47 HE2 0.07 -0.09 0.07 -0.04 2.99 2.99 1s6yA1 LYS 47 HE3 0.14 0.29 0.11 -0.04 2.99 3.49 1s6yA1 LEU 48 H -0.05 0.21 -0.34 -0.55 8.37 7.64 1s6yA1 LEU 48 HA 0.01 0.09 0.25 -0.75 4.35 3.94 1s6yA1 LEU 48 HB2 0.00 -0.09 -0.05 -0.04 1.64 1.46 1s6yA1 LEU 48 HB3 -0.01 0.02 0.07 -0.04 1.64 1.68 1s6yA1 LEU 48 HG -0.01 0.06 -0.35 -0.04 1.64 1.30 1s6yA1 LEU 48 HD13 0.01 0.01 -0.19 -0.04 0.93 0.72 1s6yA1 LEU 48 HD23 0.01 -0.03 -0.15 -0.04 0.89 0.68 1s6yA1 GLU 49 H -0.03 0.45 -0.15 -0.55 8.60 8.32 1s6yA1 GLU 49 HA -0.02 0.05 0.46 -0.75 4.29 4.03 1s6yA1 GLU 49 HB2 -0.03 0.06 0.19 -0.04 2.09 2.27 1s6yA1 GLU 49 HB3 -0.02 0.00 0.04 -0.04 1.99 1.97 1s6yA1 GLU 49 HG2 -0.02 -0.01 0.01 -0.04 2.34 2.28 1s6yA1 GLU 49 HG3 -0.02 -0.08 0.01 -0.04 2.34 2.21 1s6yA1 ILE 50 H -0.02 0.51 -0.16 -0.55 8.25 8.03 1s6yA1 ILE 50 HA 0.04 0.09 0.51 -0.75 4.18 4.07 1s6yA1 ILE 50 HB 0.05 0.02 0.18 -0.04 1.89 2.09 1s6yA1 ILE 50 HG12 0.01 -0.09 -0.04 -0.04 1.49 1.32 1s6yA1 ILE 50 HG13 0.07 0.06 -0.02 -0.04 1.21 1.28 1s6yA1 ILE 50 HG23 0.34 0.01 -0.13 -0.04 0.93 1.11 1s6yA1 ILE 50 HD13 -0.02 0.08 -0.01 -0.04 0.88 0.88 1s6yA1 VAL 51 H 0.08 0.52 -0.02 -0.55 8.24 8.28 1s6yA1 VAL 51 HA -0.17 0.05 0.37 -0.75 4.13 3.63 1s6yA1 VAL 51 HB -0.15 -0.06 0.05 -0.04 2.12 1.92 1s6yA1 VAL 51 HG13 0.15 0.04 -0.01 -0.04 0.97 1.11 1s6yA1 VAL 51 HG23 0.03 0.07 0.01 -0.04 0.95 1.02 1s6yA1 GLY 52 H -0.02 0.58 -0.25 -0.55 8.43 8.19 1s6yA1 GLY 52 HA2 -0.05 -0.01 0.42 -0.51 4.01 3.86 1s6yA1 GLY 52 HA3 -0.04 0.06 0.29 -0.51 4.01 3.80 1s6yA1 ALA 53 H -0.03 0.41 -0.39 -0.55 8.40 7.85 1s6yA1 ALA 53 HA -0.04 0.01 0.48 -0.75 4.34 4.02 1s6yA1 ALA 53 HB3 -0.01 0.05 0.14 -0.04 1.41 1.54 1s6yA1 LEU 54 H -0.05 0.39 0.01 -0.55 8.37 8.18 1s6yA1 LEU 54 HA -0.02 0.02 0.50 -0.75 4.35 4.09 1s6yA1 LEU 54 HB2 -0.07 0.11 0.18 -0.04 1.64 1.82 1s6yA1 LEU 54 HB3 -0.20 0.01 0.09 -0.04 1.64 1.51 1s6yA1 LEU 54 HG -0.13 -0.06 -0.00 -0.04 1.64 1.41 1s6yA1 LEU 54 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 1s6yA1 LEU 54 HD23 0.12 0.02 -0.01 -0.04 0.89 0.98 1s6yA1 ALA 55 H -0.09 0.49 -0.24 -0.55 8.40 8.01 1s6yA1 ALA 55 HA -0.06 -0.02 0.32 -0.75 4.34 3.82 1s6yA1 ALA 55 HB3 -0.06 0.03 0.06 -0.04 1.41 1.41 1s6yA1 LYS 56 H -0.06 0.22 -0.39 -0.55 8.42 7.63 1s6yA1 LYS 56 HA -0.07 0.03 0.54 -0.75 4.32 4.07 1s6yA1 LYS 56 HB2 -0.05 0.13 0.18 -0.04 1.87 2.09 1s6yA1 LYS 56 HB3 -0.07 -0.09 0.06 -0.04 1.79 1.65 1s6yA1 LYS 56 HG2 -0.08 0.20 0.15 -0.04 1.46 1.69 1s6yA1 LYS 56 HG3 -0.07 -0.09 0.07 -0.04 1.46 1.32 1s6yA1 LYS 56 HD2 -0.11 -0.05 0.07 -0.04 1.69 1.56 1s6yA1 LYS 56 HD3 -0.12 -0.04 0.10 -0.04 1.68 1.58 1s6yA1 LYS 56 HE2 -0.16 -0.01 0.00 -0.04 2.99 2.78 1s6yA1 LYS 56 HE3 -0.12 -0.08 -0.00 -0.04 2.99 2.75 1s6yA1 ARG 57 H -0.04 0.47 -0.02 -0.55 8.46 8.32 1s6yA1 ARG 57 HA -0.03 -0.06 0.35 -0.75 4.34 3.85 1s6yA1 ARG 57 HB2 -0.02 0.23 0.23 -0.04 1.90 2.30 1s6yA1 ARG 57 HB3 -0.01 -0.10 0.15 -0.04 1.80 1.80 1s6yA1 ARG 57 HG2 -0.02 -0.09 0.06 -0.04 1.67 1.59 1s6yA1 ARG 57 HG3 -0.02 0.16 0.08 -0.04 1.67 1.85 1s6yA1 ARG 57 HD2 0.00 -0.06 0.05 -0.04 3.22 3.18 1s6yA1 ARG 57 HD3 -0.00 -0.06 0.03 -0.04 3.22 3.14 1s6yA1 VAL 59 HA -0.04 -0.12 0.36 -0.75 4.13 3.57 1s6yA1 VAL 59 HB -0.07 0.12 0.14 -0.04 2.12 2.27 1s6yA1 VAL 59 HG13 -0.04 0.02 0.10 -0.04 0.97 1.02 1s6yA1 VAL 59 HG23 -0.06 0.04 0.13 -0.04 0.95 1.02 1s6yA1 GLU 60 H -0.05 0.61 -0.39 -0.55 8.60 8.23 1s6yA1 GLU 60 HA -0.05 0.01 0.59 -0.75 4.29 4.09 1s6yA1 GLU 60 HB2 -0.05 0.12 0.14 -0.04 2.09 2.26 1s6yA1 GLU 60 HB3 -0.04 -0.01 0.08 -0.04 1.99 1.98 1s6yA1 GLU 60 HG2 -0.03 -0.05 0.05 -0.04 2.34 2.26 1s6yA1 GLU 60 HG3 -0.04 -0.00 0.06 -0.04 2.34 2.31 1s6yA1 LYS 61 H -0.03 0.88 0.41 -0.55 8.42 9.12 1s6yA1 LYS 61 HA -0.02 -0.02 0.57 -0.75 4.32 4.10 1s6yA1 LYS 61 HB2 -0.02 0.02 0.19 -0.04 1.87 2.01 1s6yA1 LYS 61 HB3 -0.02 0.03 0.02 -0.04 1.79 1.78 1s6yA1 LYS 61 HG2 -0.01 -0.04 0.06 -0.04 1.46 1.42 1s6yA1 LYS 61 HG3 -0.01 -0.07 0.02 -0.04 1.46 1.36 1s6yA1 LYS 61 HD2 -0.01 0.04 -0.18 -0.04 1.69 1.50 1s6yA1 LYS 61 HD3 -0.01 0.01 -0.35 -0.04 1.68 1.29 1s6yA1 LYS 61 HE2 -0.00 -0.04 -0.05 -0.04 2.99 2.86 1s6yA1 LYS 61 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.89 1s6yA1 ALA 62 H -0.03 0.18 -0.27 -0.55 8.40 7.74 1s6yA1 ALA 62 HA -0.01 0.06 0.62 -0.75 4.34 4.25 1s6yA1 ALA 62 HB3 -0.02 0.01 0.02 -0.04 1.41 1.38 1s6yA1 GLY 63 H -0.04 0.21 -0.61 -0.55 8.43 7.44 1s6yA1 GLY 63 HA2 -0.05 0.01 0.32 -0.51 4.01 3.78 1s6yA1 GLY 63 HA3 -0.03 -0.06 0.32 -0.51 4.01 3.73 1s6yA1 VAL 64 H -0.09 0.69 0.05 -0.55 8.24 8.34 1s6yA1 VAL 64 HA -0.28 0.15 0.80 -0.75 4.13 4.05 1s6yA1 VAL 64 HB -0.11 -0.00 0.03 -0.04 2.12 2.00 1s6yA1 VAL 64 HG13 -0.30 -0.04 -0.14 -0.04 0.97 0.45 1s6yA1 VAL 64 HG23 -0.11 0.04 -0.07 -0.04 0.95 0.77 1s6yA1 PRO 65 HA -0.11 0.13 0.18 -0.51 4.44 4.13 1s6yA1 PRO 65 HB2 -0.05 0.01 0.18 -0.04 2.28 2.38 1s6yA1 PRO 65 HB3 -0.08 -0.03 0.01 -0.04 2.02 1.88 1s6yA1 PRO 65 HG2 -0.14 0.06 0.00 -0.04 2.03 1.91 1s6yA1 PRO 65 HG3 -0.10 -0.01 0.03 -0.04 2.03 1.91 1s6yA1 PRO 65 HD2 -1.21 0.12 0.04 -0.04 3.68 2.59 1s6yA1 PRO 65 HD3 -0.36 0.18 0.17 -0.04 3.65 3.59 1s6yA1 ILE 66 H -0.14 0.25 -0.26 -0.55 8.25 7.55 1s6yA1 ILE 66 HA 0.03 0.30 0.75 -0.75 4.18 4.51 1s6yA1 ILE 66 HB -0.02 -0.02 0.00 -0.04 1.89 1.81 1s6yA1 ILE 66 HG12 0.10 -0.05 -0.11 -0.04 1.49 1.39 1s6yA1 ILE 66 HG13 0.05 0.08 -0.11 -0.04 1.21 1.19 1s6yA1 ILE 66 HG23 0.04 -0.04 -0.41 -0.04 0.93 0.48 1s6yA1 ILE 66 HD13 0.05 -0.01 -0.13 -0.04 0.88 0.75 1s6yA1 GLU 67 H 0.04 0.66 0.23 -0.55 8.60 8.98 1s6yA1 GLU 67 HA -0.11 0.07 0.70 -0.75 4.29 4.19 1s6yA1 GLU 67 HB2 0.13 -0.00 0.26 -0.04 2.09 2.43 1s6yA1 GLU 67 HB3 -0.19 -0.06 -0.04 -0.04 1.99 1.66 1s6yA1 GLU 67 HG2 0.03 0.19 0.06 -0.04 2.34 2.57 1s6yA1 GLU 67 HG3 0.08 -0.07 0.02 -0.04 2.34 2.34 1s6yA1 ILE 68 H -0.18 0.21 0.12 -0.55 8.25 7.86 1s6yA1 ILE 68 HA -0.11 0.24 0.81 -0.75 4.18 4.36 1s6yA1 ILE 68 HB -0.15 -0.04 0.16 -0.04 1.89 1.82 1s6yA1 ILE 68 HG12 -0.08 0.09 -0.11 -0.04 1.49 1.35 1s6yA1 ILE 68 HG13 -0.07 0.07 -0.21 -0.04 1.21 0.96 1s6yA1 ILE 68 HG23 -0.10 -0.00 -0.08 -0.04 0.93 0.71 1s6yA1 ILE 68 HD13 -0.03 -0.01 -0.10 -0.04 0.88 0.70 1s6yA1 HIS 69 H -0.27 0.62 0.25 -0.55 8.41 8.47 1s6yA1 HIS 69 HA -0.46 0.16 0.95 -0.75 4.63 4.52 1s6yA1 HIS 69 HB2 -2.35 -0.05 0.01 -0.04 3.26 0.83 1s6yA1 HIS 69 HB3 -1.69 -0.02 -0.06 -0.04 3.20 1.38 1s6yA1 HIS 69 HD2 -0.49 0.11 -0.27 -0.04 6.97 6.27 1s6yA1 HIS 69 HE1 -0.09 -0.02 -0.06 -0.04 7.75 7.53 1s6yA1 LEU 70 H -0.20 0.21 0.13 -0.55 8.37 7.96 1s6yA1 LEU 70 HA -0.02 0.31 0.95 -0.75 4.35 4.84 1s6yA1 LEU 70 HB2 -0.08 -0.01 0.11 -0.04 1.64 1.63 1s6yA1 LEU 70 HB3 -0.03 -0.06 -0.06 -0.04 1.64 1.45 1s6yA1 LEU 70 HG -0.03 0.00 -0.07 -0.04 1.64 1.49 1s6yA1 LEU 70 HD13 -0.09 0.04 -0.27 -0.04 0.93 0.57 1s6yA1 LEU 70 HD23 -0.06 -0.01 -0.08 -0.04 0.89 0.70 1s6yA1 THR 71 H 0.08 0.59 0.28 -0.55 8.28 8.69 1s6yA1 THR 71 HA 0.07 0.09 0.46 -0.75 4.39 4.26 1s6yA1 THR 71 HB 0.24 0.21 -0.10 -0.04 4.32 4.64 1s6yA1 THR 71 HG23 0.38 0.00 -0.26 -0.04 1.22 1.30 1s6yA1 LEU 72 H 0.06 0.20 0.13 -0.55 8.37 8.21 1s6yA1 LEU 72 HA 0.03 0.26 0.88 -0.75 4.35 4.77 1s6yA1 LEU 72 HB2 0.02 0.03 0.06 -0.04 1.64 1.71 1s6yA1 LEU 72 HB3 0.01 0.00 0.18 -0.04 1.64 1.80 1s6yA1 LEU 72 HG 0.02 -0.01 -0.16 -0.04 1.64 1.45 1s6yA1 LEU 72 HD13 0.01 0.00 -0.03 -0.04 0.93 0.86 1s6yA1 LEU 72 HD23 0.01 -0.03 -0.41 -0.04 0.89 0.41 1s6yA1 ASP 73 H 0.08 0.11 -0.08 -0.55 8.40 7.97 1s6yA1 ASP 73 HA 0.01 0.17 0.81 -0.75 4.63 4.87 1s6yA1 ASP 73 HB2 0.03 0.08 0.05 -0.04 2.71 2.83 1s6yA1 ASP 73 HB3 0.07 0.02 0.19 -0.04 2.70 2.93 1s6yA1 ARG 74 H -0.01 0.30 0.05 -0.55 8.46 8.25 1s6yA1 ARG 74 HA 0.01 0.08 0.31 -0.75 4.34 3.99 1s6yA1 ARG 74 HB2 -0.02 0.05 0.02 -0.04 1.90 1.91 1s6yA1 ARG 74 HB3 -0.02 0.02 -0.01 -0.04 1.80 1.75 1s6yA1 ARG 74 HG2 -0.04 0.00 -0.01 -0.04 1.67 1.59 1s6yA1 ARG 74 HG3 -0.04 0.05 -0.30 -0.04 1.67 1.34 1s6yA1 ARG 74 HD2 -0.04 0.04 -0.08 -0.04 3.22 3.10 1s6yA1 ARG 74 HD3 -0.07 -0.04 -0.06 -0.04 3.22 3.01 1s6yA1 ARG 75 H -0.03 0.06 -0.20 -0.55 8.46 7.73 1s6yA1 ARG 75 HA -0.08 0.17 0.47 -0.75 4.34 4.15 1s6yA1 ARG 75 HB2 -0.05 -0.03 -0.01 -0.04 1.90 1.77 1s6yA1 ARG 75 HB3 -0.06 0.10 0.04 -0.04 1.80 1.84 1s6yA1 ARG 75 HG2 -0.04 0.06 0.00 -0.04 1.67 1.64 1s6yA1 ARG 75 HG3 -0.03 -0.10 0.04 -0.04 1.67 1.54 1s6yA1 ARG 75 HD2 -0.03 0.00 -0.00 -0.04 3.22 3.15 1s6yA1 ARG 75 HD3 -0.03 -0.00 -0.01 -0.04 3.22 3.14 1s6yA1 ARG 76 H -0.08 0.13 -0.37 -0.55 8.46 7.59 1s6yA1 ARG 76 HA -0.23 0.13 0.46 -0.75 4.34 3.95 1s6yA1 ARG 76 HB2 -0.01 -0.10 0.07 -0.04 1.90 1.81 1s6yA1 ARG 76 HB3 0.00 0.06 0.04 -0.04 1.80 1.87 1s6yA1 ARG 76 HG2 -0.21 0.08 -0.07 -0.04 1.67 1.43 1s6yA1 ARG 76 HG3 -0.02 -0.00 0.01 -0.04 1.67 1.62 1s6yA1 ARG 76 HD2 0.47 -0.01 -0.04 -0.04 3.22 3.59 1s6yA1 ARG 76 HD3 0.34 0.04 -0.03 -0.04 3.22 3.52 1s6yA1 ALA 77 H -0.19 0.08 -0.16 -0.55 8.40 7.59 1s6yA1 ALA 77 HA -1.31 0.12 0.42 -0.75 4.34 2.81 1s6yA1 ALA 77 HB3 0.11 -0.01 -0.03 -0.04 1.41 1.43 1s6yA1 LEU 78 H -0.20 0.33 -0.29 -0.55 8.37 7.67 1s6yA1 LEU 78 HA -0.13 0.06 0.39 -0.75 4.35 3.92 1s6yA1 LEU 78 HB2 -0.10 -0.01 0.06 -0.04 1.64 1.55 1s6yA1 LEU 78 HB3 -0.08 0.00 -0.04 -0.04 1.64 1.48 1s6yA1 LEU 78 HG -0.06 0.09 0.00 -0.04 1.64 1.64 1s6yA1 LEU 78 HD13 -0.04 -0.03 -0.07 -0.04 0.93 0.75 1s6yA1 LEU 78 HD23 -0.02 -0.00 -0.10 -0.04 0.89 0.73 1s6yA1 ASP 79 H -0.28 0.14 -0.47 -0.55 8.40 7.25 1s6yA1 ASP 79 HA -0.14 -0.01 0.43 -0.75 4.63 4.16 1s6yA1 ASP 79 HB2 -0.21 0.09 0.23 -0.04 2.71 2.78 1s6yA1 ASP 79 HB3 -0.29 0.07 0.14 -0.04 2.70 2.58 1s6yA1 GLY 80 H -0.10 0.59 0.41 -0.55 8.43 8.78 1s6yA1 GLY 80 HA2 -0.07 0.01 0.44 -0.51 4.01 3.88 1s6yA1 GLY 80 HA3 -0.08 -0.05 0.38 -0.51 4.01 3.75 1s6yA1 ALA 81 H -0.11 0.54 -0.29 -0.55 8.40 8.00 1s6yA1 ALA 81 HA -0.04 -0.01 0.37 -0.75 4.34 3.91 1s6yA1 ALA 81 HB3 -0.04 0.03 0.00 -0.04 1.41 1.37 1s6yA1 ASP 82 H 0.05 0.47 0.43 -0.55 8.40 8.80 1s6yA1 ASP 82 HA -0.10 0.15 0.81 -0.75 4.63 4.73 1s6yA1 ASP 82 HB2 0.15 -0.01 0.18 -0.04 2.71 2.98 1s6yA1 ASP 82 HB3 -0.09 0.00 0.07 -0.04 2.70 2.64 1s6yA1 PHE 83 H 0.20 0.33 0.37 -0.55 8.34 8.68 1s6yA1 PHE 83 HA 0.18 0.22 0.80 -0.75 4.62 5.06 1s6yA1 PHE 83 HB2 0.08 -0.07 0.06 -0.04 3.15 3.19 1s6yA1 PHE 83 HB3 0.12 -0.02 -0.03 -0.04 3.06 3.09 1s6yA1 PHE 83 HD2 0.11 -0.04 -0.10 -0.04 7.28 7.21 1s6yA1 PHE 83 HE2 -0.11 0.01 -0.07 -0.04 7.38 7.17 1s6yA1 PHE 83 HZ 0.04 0.03 -0.05 -0.04 7.32 7.30 1s6yA1 VAL 84 H 0.26 0.77 0.31 -0.55 8.24 9.03 1s6yA1 VAL 84 HA 0.13 0.24 1.01 -0.75 4.13 4.75 1s6yA1 VAL 84 HB 0.11 0.01 0.11 -0.04 2.12 2.31 1s6yA1 VAL 84 HG13 0.07 -0.03 -0.14 -0.04 0.97 0.83 1s6yA1 VAL 84 HG23 0.04 0.01 -0.21 -0.04 0.95 0.74 1s6yA1 THR 85 H 0.10 0.72 0.40 -0.55 8.28 8.94 1s6yA1 THR 85 HA 0.13 0.46 1.07 -0.75 4.39 5.30 1s6yA1 THR 85 HB -0.06 -0.00 0.06 -0.04 4.32 4.28 1s6yA1 THR 85 HG23 0.13 0.02 -0.18 -0.04 1.22 1.16 1s6yA1 THR 86 H 0.04 0.46 0.36 -0.55 8.28 8.60 1s6yA1 THR 86 HA 0.10 0.23 1.04 -0.75 4.39 5.01 1s6yA1 THR 86 HB 0.18 -0.05 0.05 -0.04 4.32 4.46 1s6yA1 THR 86 HG23 0.21 0.03 -0.17 -0.04 1.22 1.25 1s6yA1 GLN 87 H 0.03 0.86 0.16 -0.55 8.47 8.97 1s6yA1 GLN 87 HA -0.18 0.06 0.62 -0.75 4.36 4.10 1s6yA1 GLN 87 HB2 -0.15 -0.06 0.10 -0.04 2.15 2.00 1s6yA1 GLN 87 HB3 -0.81 0.01 -0.15 -0.04 2.02 1.03 1s6yA1 GLN 87 HG2 -0.27 -0.01 -0.34 -0.04 2.40 1.73 1s6yA1 GLN 87 HG3 -0.06 0.06 -0.20 -0.04 2.39 2.15 1s6yA1 GLN 87 HE21 0.02 -0.06 -0.12 -0.04 6.97 6.77 1s6yA1 GLN 87 HE22 0.00 0.38 -0.39 -0.04 7.69 7.64 1s6yA1 PHE 88 H -0.31 0.14 0.03 -0.55 8.34 7.65 1s6yA1 PHE 88 HA -0.00 0.16 0.94 -0.75 4.62 4.96 1s6yA1 PHE 88 HB2 -0.00 -0.04 -0.02 -0.04 3.15 3.05 1s6yA1 PHE 88 HB3 -0.01 -0.02 -0.21 -0.04 3.06 2.78 1s6yA1 PHE 88 HD2 -0.01 -0.03 -0.24 -0.04 7.28 6.97 1s6yA1 PHE 88 HE2 0.01 0.07 -0.06 -0.04 7.38 7.36 1s6yA1 PHE 88 HZ 0.01 0.10 -0.11 -0.04 7.32 7.28 1s6yA1 ARG 89 H 0.18 0.17 0.10 -0.55 8.46 8.36 1s6yA1 ARG 89 HA -0.02 0.22 0.79 -0.75 4.34 4.57 1s6yA1 ARG 89 HB2 0.05 -0.07 0.10 -0.04 1.90 1.94 1s6yA1 ARG 89 HB3 0.00 0.02 -0.14 -0.04 1.80 1.64 1s6yA1 ARG 89 HG2 -0.01 0.11 -0.09 -0.04 1.67 1.63 1s6yA1 ARG 89 HG3 0.03 0.00 -0.25 -0.04 1.67 1.41 1s6yA1 ARG 89 HD2 0.05 0.00 -0.11 -0.04 3.22 3.12 1s6yA1 ARG 89 HD3 0.02 0.00 -0.20 -0.04 3.22 3.00 1s6yA1 VAL 90 H 0.05 0.28 0.06 -0.55 8.24 8.08 1s6yA1 VAL 90 HA 0.03 0.04 0.66 -0.75 4.13 4.10 1s6yA1 VAL 90 HB 0.03 0.05 0.03 -0.04 2.12 2.20 1s6yA1 VAL 90 HG13 0.06 0.06 -0.01 -0.04 0.97 1.04 1s6yA1 VAL 90 HG23 0.30 0.05 -0.08 -0.04 0.95 1.17 1s6yA1 GLY 91 H -0.41 0.16 0.17 -0.55 8.43 7.80 1s6yA1 GLY 91 HA2 -1.56 0.05 0.36 -0.51 4.01 2.34 1s6yA1 GLY 91 HA3 -0.79 0.19 0.66 -0.51 4.01 3.56 1s6yA1 GLY 92 H -0.12 0.21 -0.60 -0.55 8.43 7.38 1s6yA1 GLY 92 HA2 -0.01 0.10 0.25 -0.51 4.01 3.84 1s6yA1 GLY 92 HA3 -0.02 0.06 0.42 -0.51 4.01 3.96 1s6yA1 LEU 93 H 0.02 0.20 0.16 -0.55 8.37 8.20 1s6yA1 LEU 93 HA 0.02 0.08 0.53 -0.75 4.35 4.23 1s6yA1 LEU 93 HB2 0.03 0.03 0.09 -0.04 1.64 1.75 1s6yA1 LEU 93 HB3 0.03 0.07 0.04 -0.04 1.64 1.74 1s6yA1 LEU 93 HG 0.04 -0.05 0.02 -0.04 1.64 1.61 1s6yA1 LEU 93 HD13 0.05 0.04 -0.06 -0.04 0.93 0.91 1s6yA1 LEU 93 HD23 0.04 0.00 -0.01 -0.04 0.89 0.88 1s6yA1 GLU 94 H 0.02 0.12 -0.09 -0.55 8.60 8.10 1s6yA1 GLU 94 HA 0.03 0.07 0.56 -0.75 4.29 4.19 1s6yA1 GLU 94 HB2 0.03 -0.03 0.10 -0.04 2.09 2.16 1s6yA1 GLU 94 HB3 0.04 0.12 0.09 -0.04 1.99 2.21 1s6yA1 GLU 94 HG2 0.04 0.02 0.01 -0.04 2.34 2.37 1s6yA1 GLU 94 HG3 0.05 0.07 -0.10 -0.04 2.34 2.32 1s6yA1 ALA 95 H -0.00 0.35 -0.38 -0.55 8.40 7.83 1s6yA1 ALA 95 HA 0.19 0.09 0.44 -0.75 4.34 4.30 1s6yA1 ALA 95 HB3 -0.09 0.06 -0.01 -0.04 1.41 1.33 1s6yA1 ARG 96 H 0.01 0.31 -0.26 -0.55 8.46 7.98 1s6yA1 ARG 96 HA 0.03 0.11 0.44 -0.75 4.34 4.17 1s6yA1 ARG 96 HB2 0.01 0.08 0.07 -0.04 1.90 2.02 1s6yA1 ARG 96 HB3 0.03 0.07 0.11 -0.04 1.80 1.97 1s6yA1 ARG 96 HG2 0.03 -0.10 -0.15 -0.04 1.67 1.41 1s6yA1 ARG 96 HG3 0.03 0.04 0.01 -0.04 1.67 1.71 1s6yA1 ARG 96 HD2 0.03 0.06 -0.04 -0.04 3.22 3.23 1s6yA1 ARG 96 HD3 0.04 -0.03 -0.03 -0.04 3.22 3.16 1s6yA1 ALA 97 H 0.04 0.51 -0.30 -0.55 8.40 8.10 1s6yA1 ALA 97 HA 0.03 -0.13 0.36 -0.75 4.34 3.85 1s6yA1 ALA 97 HB3 0.03 0.06 0.07 -0.04 1.41 1.53 1s6yA1 LYS 98 H 0.07 0.40 -0.35 -0.55 8.42 7.98 1s6yA1 LYS 98 HA -0.00 0.02 0.54 -0.75 4.32 4.12 1s6yA1 LYS 98 HB2 0.16 0.21 0.05 -0.04 1.87 2.25 1s6yA1 LYS 98 HB3 -0.16 -0.01 -0.02 -0.04 1.79 1.56 1s6yA1 LYS 98 HG2 0.01 -0.04 0.04 -0.04 1.46 1.44 1s6yA1 LYS 98 HG3 0.03 0.03 0.02 -0.04 1.46 1.50 1s6yA1 LYS 98 HD2 -0.15 -0.01 0.01 -0.04 1.69 1.50 1s6yA1 LYS 98 HD3 -0.05 -0.05 0.00 -0.04 1.68 1.54 1s6yA1 LYS 98 HE2 -0.01 -0.06 -0.01 -0.04 2.99 2.87 1s6yA1 LYS 98 HE3 -0.09 0.15 0.01 -0.04 2.99 3.02 1s6yA1 ASP 99 H 0.11 0.39 -0.22 -0.55 8.40 8.13 1s6yA1 ASP 99 HA 0.08 0.07 0.40 -0.75 4.63 4.43 1s6yA1 ASP 99 HB2 0.06 0.13 0.11 -0.04 2.71 2.96 1s6yA1 ASP 99 HB3 0.06 -0.10 -0.08 -0.04 2.70 2.54 1s6yA1 GLU 100 H 0.04 0.31 -0.32 -0.55 8.60 8.08 1s6yA1 GLU 100 HA 0.02 -0.02 0.30 -0.75 4.29 3.84 1s6yA1 GLU 100 HB2 0.03 0.02 0.08 -0.04 2.09 2.17 1s6yA1 GLU 100 HB3 0.02 0.01 0.06 -0.04 1.99 2.04 1s6yA1 GLU 100 HG2 0.02 -0.03 -0.20 -0.04 2.34 2.10 1s6yA1 GLU 100 HG3 0.03 0.23 -0.11 -0.04 2.34 2.45 1s6yA1 ARG 101 H 0.02 0.35 -0.14 -0.55 8.46 8.14 1s6yA1 ARG 101 HA 0.02 0.09 0.63 -0.75 4.34 4.32 1s6yA1 ARG 101 HB2 0.01 0.08 0.19 -0.04 1.90 2.14 1s6yA1 ARG 101 HB3 0.00 -0.02 -0.04 -0.04 1.80 1.71 1s6yA1 ARG 101 HG2 0.01 -0.01 0.03 -0.04 1.67 1.66 1s6yA1 ARG 101 HG3 0.01 -0.00 0.07 -0.04 1.67 1.71 1s6yA1 ARG 101 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.16 1s6yA1 ARG 101 HD3 0.00 0.02 0.00 -0.04 3.22 3.20 1s6yA1 ILE 102 H 0.01 0.54 0.02 -0.55 8.25 8.27 1s6yA1 ILE 102 HA 0.04 -0.01 0.34 -0.75 4.18 3.80 1s6yA1 ILE 102 HB -0.04 0.14 0.13 -0.04 1.89 2.08 1s6yA1 ILE 102 HG12 -0.03 -0.06 0.06 -0.04 1.49 1.42 1s6yA1 ILE 102 HG13 -0.04 -0.04 0.14 -0.04 1.21 1.23 1s6yA1 ILE 102 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 1s6yA1 ILE 102 HD13 -0.18 -0.01 -0.04 -0.04 0.88 0.61 1s6yA1 PRO 103 HA 0.15 0.03 0.45 -0.51 4.44 4.56 1s6yA1 PRO 103 HB2 0.03 0.21 -0.36 -0.04 2.28 2.12 1s6yA1 PRO 103 HB3 0.01 -0.03 -0.01 -0.04 2.02 1.95 1s6yA1 PRO 103 HG2 0.02 0.06 0.15 -0.04 2.03 2.22 1s6yA1 PRO 103 HG3 -0.01 -0.03 0.04 -0.04 2.03 1.98 1s6yA1 PRO 103 HD2 0.03 0.10 -0.42 -0.04 3.68 3.35 1s6yA1 PRO 103 HD3 0.01 0.11 0.04 -0.04 3.65 3.76 1s6yA1 LEU 104 H 0.05 0.25 -0.38 -0.55 8.37 7.74 1s6yA1 LEU 104 HA 0.04 0.10 0.41 -0.75 4.35 4.15 1s6yA1 LEU 104 HB2 0.03 0.21 0.17 -0.04 1.64 2.01 1s6yA1 LEU 104 HB3 0.01 -0.03 -0.04 -0.04 1.64 1.54 1s6yA1 LEU 104 HG 0.01 -0.05 0.01 -0.04 1.64 1.57 1s6yA1 LEU 104 HD13 0.03 0.01 0.05 -0.04 0.93 0.97 1s6yA1 LEU 104 HD23 0.01 0.03 -0.05 -0.04 0.89 0.85 1s6yA1 LYS 105 H 0.05 0.36 -0.26 -0.55 8.42 8.01 1s6yA1 LYS 105 HA -0.07 0.01 0.42 -0.75 4.32 3.92 1s6yA1 LYS 105 HB2 -0.09 0.26 0.14 -0.04 1.87 2.15 1s6yA1 LYS 105 HB3 -0.36 -0.06 0.01 -0.04 1.79 1.33 1s6yA1 LYS 105 HG2 -0.10 -0.06 0.05 -0.04 1.46 1.31 1s6yA1 LYS 105 HG3 -0.04 -0.02 0.06 -0.04 1.46 1.42 1s6yA1 LYS 105 HD2 -0.02 -0.07 0.01 -0.04 1.69 1.56 1s6yA1 LYS 105 HD3 0.02 0.13 0.10 -0.04 1.68 1.89 1s6yA1 LYS 105 HE2 0.02 0.06 0.04 -0.04 2.99 3.07 1s6yA1 LYS 105 HE3 -0.11 -0.05 0.02 -0.04 2.99 2.80 1s6yA1 TYR 106 H 0.24 0.44 -0.36 -0.55 8.29 8.07 1s6yA1 TYR 106 HA 0.00 0.08 0.57 -0.75 4.56 4.45 1s6yA1 TYR 106 HB2 0.00 0.12 0.11 -0.04 3.06 3.25 1s6yA1 TYR 106 HB3 0.00 -0.09 0.14 -0.04 2.98 3.00 1s6yA1 TYR 106 HD2 -0.00 0.05 0.07 -0.04 7.15 7.23 1s6yA1 TYR 106 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.75 1s6yA1 GLY 107 H 0.06 0.48 -0.33 -0.55 8.43 8.10 1s6yA1 GLY 107 HA2 0.03 0.03 0.29 -0.51 4.01 3.84 1s6yA1 GLY 107 HA3 0.04 0.01 0.56 -0.51 4.01 4.11 1s6yA1 VAL 108 H 0.09 0.40 -0.07 -0.55 8.24 8.10 1s6yA1 VAL 108 HA 0.03 0.19 0.86 -0.75 4.13 4.46 1s6yA1 VAL 108 HB 0.05 -0.02 -0.00 -0.04 2.12 2.10 1s6yA1 VAL 108 HG13 -0.01 0.10 -0.05 -0.04 0.97 0.97 1s6yA1 VAL 108 HG23 0.04 0.03 -0.12 -0.04 0.95 0.87 1s6yA1 ILE 109 H 0.00 0.19 0.14 -0.55 8.25 8.03 1s6yA1 ILE 109 HA 0.02 0.02 0.44 -0.75 4.18 3.91 1s6yA1 ILE 109 HB -0.04 -0.05 0.10 -0.04 1.89 1.86 1s6yA1 ILE 109 HG12 0.01 0.05 0.14 -0.04 1.49 1.65 1s6yA1 ILE 109 HG13 0.02 0.01 0.08 -0.04 1.21 1.28 1s6yA1 ILE 109 HG23 -0.09 -0.03 -0.22 -0.04 0.93 0.55 1s6yA1 ILE 109 HD13 0.13 0.04 0.09 -0.04 0.88 1.10 1s6yA1 GLY 110 H 0.02 0.16 0.17 -0.55 8.43 8.24 1s6yA1 GLY 110 HA2 0.00 0.14 0.87 -0.51 4.01 4.51 1s6yA1 GLY 110 HA3 0.02 0.21 0.48 -0.51 4.01 4.20 1s6yA1 GLN 111 H -0.03 0.37 0.09 -0.55 8.47 8.36 1s6yA1 GLN 111 HA -0.01 0.06 0.69 -0.75 4.36 4.34 1s6yA1 GLN 111 HB2 -0.17 0.07 -0.33 -0.04 2.15 1.68 1s6yA1 GLN 111 HB3 -0.27 -0.01 -0.03 -0.04 2.02 1.67 1s6yA1 GLN 111 HG2 -0.02 -0.00 0.13 -0.04 2.40 2.47 1s6yA1 GLN 111 HG3 -0.26 0.09 -0.01 -0.04 2.39 2.16 1s6yA1 GLN 111 HE21 0.17 0.02 0.01 -0.04 6.97 7.13 1s6yA1 GLN 111 HE22 0.09 0.07 0.04 -0.04 7.69 7.84 1s6yA1 GLU 112 H 0.01 0.12 0.10 -0.55 8.60 8.29 1s6yA1 GLU 112 HA 0.03 0.15 0.11 -0.75 4.29 3.83 1s6yA1 GLU 112 HB2 0.03 0.07 0.01 -0.04 2.09 2.16 1s6yA1 GLU 112 HB3 0.04 -0.03 0.06 -0.04 1.99 2.01 1s6yA1 GLU 112 HG2 0.06 -0.02 0.05 -0.04 2.34 2.40 1s6yA1 GLU 112 HG3 0.07 -0.09 0.04 -0.04 2.34 2.32 1s6yA1 THR 113 H 0.01 -0.02 -0.15 -0.55 8.28 7.58 1s6yA1 THR 113 HA 0.05 0.31 1.00 -0.75 4.39 4.99 1s6yA1 THR 113 HB 0.09 0.02 0.16 -0.04 4.32 4.55 1s6yA1 THR 113 HG23 0.10 -0.01 -0.09 -0.04 1.22 1.18 1s6yA1 ASN 114 H -0.07 0.08 -0.20 -0.55 8.53 7.79 1s6yA1 ASN 114 HA -0.00 0.23 0.89 -0.75 4.76 5.12 1s6yA1 ASN 114 HB2 -0.46 -0.08 -0.01 -0.04 2.88 2.29 1s6yA1 ASN 114 HB3 -0.23 0.07 -0.02 -0.04 2.79 2.56 1s6yA1 ASN 114 HD21 0.03 0.07 -0.11 -0.04 7.03 6.98 1s6yA1 ASN 114 HD22 -0.07 -0.23 -0.17 -0.04 7.74 7.23 1s6yA1 GLY 115 H -0.15 0.16 0.09 -0.55 8.43 7.98 1s6yA1 GLY 115 HA2 -0.17 0.05 0.25 -0.51 4.01 3.64 1s6yA1 GLY 115 HA3 -0.08 0.20 0.43 -0.51 4.01 4.04 1s6yA1 PRO 116 HA 0.16 0.09 0.45 -0.51 4.44 4.63 1s6yA1 PRO 116 HB2 0.03 0.06 0.08 -0.04 2.28 2.42 1s6yA1 PRO 116 HB3 0.06 0.07 0.03 -0.04 2.02 2.14 1s6yA1 PRO 116 HG2 -0.02 0.10 0.06 -0.04 2.03 2.13 1s6yA1 PRO 116 HG3 -0.00 0.05 0.03 -0.04 2.03 2.07 1s6yA1 PRO 116 HD2 -0.02 0.35 0.23 -0.04 3.68 4.20 1s6yA1 PRO 116 HD3 -0.04 0.06 0.08 -0.04 3.65 3.71 1s6yA1 GLY 117 H 0.05 0.22 -0.15 -0.55 8.43 8.00 1s6yA1 GLY 117 HA2 0.14 0.02 0.31 -0.51 4.01 3.97 1s6yA1 GLY 117 HA3 0.06 0.14 0.22 -0.51 4.01 3.91 1s6yA1 GLY 118 H 0.07 0.21 -0.68 -0.55 8.43 7.49 1s6yA1 GLY 118 HA2 0.08 0.25 0.55 -0.51 4.01 4.38 1s6yA1 GLY 118 HA3 0.12 0.00 -0.24 -0.51 4.01 3.38 1s6yA1 LEU 119 H 0.24 0.40 -0.31 -0.55 8.37 8.15 1s6yA1 LEU 119 HA 0.10 0.03 0.51 -0.75 4.35 4.24 1s6yA1 LEU 119 HB2 0.43 -0.03 0.06 -0.04 1.64 2.06 1s6yA1 LEU 119 HB3 0.24 0.23 0.22 -0.04 1.64 2.29 1s6yA1 LEU 119 HG -0.34 -0.00 -0.26 -0.04 1.64 0.99 1s6yA1 LEU 119 HD13 -0.12 -0.02 0.04 -0.04 0.93 0.79 1s6yA1 LEU 119 HD23 0.05 0.00 -0.03 -0.04 0.89 0.87 1s6yA1 PHE 120 H 0.33 0.58 -0.01 -0.55 8.34 8.69 1s6yA1 PHE 120 HA 0.00 0.04 0.31 -0.75 4.62 4.22 1s6yA1 PHE 120 HB2 0.04 0.03 0.05 -0.04 3.15 3.22 1s6yA1 PHE 120 HB3 -0.10 -0.03 -0.05 -0.04 3.06 2.83 1s6yA1 PHE 120 HD2 0.07 0.05 -0.03 -0.04 7.28 7.32 1s6yA1 PHE 120 HE2 -0.03 -0.02 -0.04 -0.04 7.38 7.25 1s6yA1 PHE 120 HZ -0.08 0.14 0.06 -0.04 7.32 7.40 1s6yA1 LYS 121 H 0.09 0.52 -0.26 -0.55 8.42 8.21 1s6yA1 LYS 121 HA -0.02 -0.02 0.53 -0.75 4.32 4.06 1s6yA1 LYS 121 HB2 0.03 0.22 0.23 -0.04 1.87 2.30 1s6yA1 LYS 121 HB3 0.02 0.04 0.14 -0.04 1.79 1.95 1s6yA1 LYS 121 HG2 -0.03 -0.01 -0.02 -0.04 1.46 1.36 1s6yA1 LYS 121 HG3 -0.02 -0.09 0.03 -0.04 1.46 1.34 1s6yA1 LYS 121 HD2 0.01 0.15 -0.08 -0.04 1.69 1.73 1s6yA1 LYS 121 HD3 -0.02 -0.02 -0.42 -0.04 1.68 1.18 1s6yA1 LYS 121 HE2 -0.01 -0.05 -0.04 -0.04 2.99 2.85 1s6yA1 LYS 121 HE3 -0.02 -0.10 -0.07 -0.04 2.99 2.76 1s6yA1 GLY 122 H 0.01 0.49 -0.16 -0.55 8.43 8.22 1s6yA1 GLY 122 HA2 -0.02 0.04 0.52 -0.51 4.01 4.04 1s6yA1 GLY 122 HA3 -0.03 0.09 0.36 -0.51 4.01 3.92 1s6yA1 LEU 123 H -0.08 0.60 -0.01 -0.55 8.37 8.34 1s6yA1 LEU 123 HA 0.02 -0.01 0.43 -0.75 4.35 4.03 1s6yA1 LEU 123 HB2 -0.22 0.05 0.09 -0.04 1.64 1.51 1s6yA1 LEU 123 HB3 -0.04 0.00 -0.09 -0.04 1.64 1.47 1s6yA1 LEU 123 HG 0.12 -0.01 -0.08 -0.04 1.64 1.63 1s6yA1 LEU 123 HD13 -0.08 -0.00 -0.06 -0.04 0.93 0.75 1s6yA1 LEU 123 HD23 -0.87 -0.02 -0.17 -0.04 0.89 -0.21 1s6yA1 ARG 124 H 0.01 0.44 -0.31 -0.55 8.46 8.05 1s6yA1 ARG 124 HA 0.12 0.25 0.71 -0.75 4.34 4.67 1s6yA1 ARG 124 HB2 -0.00 0.08 0.22 -0.04 1.90 2.15 1s6yA1 ARG 124 HB3 0.03 -0.20 0.05 -0.04 1.80 1.64 1s6yA1 ARG 124 HG2 0.11 0.11 -0.00 -0.04 1.67 1.85 1s6yA1 ARG 124 HG3 -0.03 0.24 0.04 -0.04 1.67 1.88 1s6yA1 ARG 124 HD2 -0.04 -0.12 -0.09 -0.04 3.22 2.93 1s6yA1 ARG 124 HD3 -0.30 -0.07 -0.06 -0.04 3.22 2.75 1s6yA1 THR 125 H 0.03 0.53 -0.01 -0.55 8.28 8.29 1s6yA1 THR 125 HA 0.18 -0.10 0.34 -0.75 4.39 4.05 1s6yA1 THR 125 HB -0.01 0.14 0.23 -0.04 4.32 4.64 1s6yA1 THR 125 HG23 -0.13 -0.03 -0.16 -0.04 1.22 0.86 1s6yA1 ILE 126 H 0.04 0.74 0.13 -0.55 8.25 8.61 1s6yA1 ILE 126 HA 0.07 -0.05 0.17 -0.75 4.18 3.62 1s6yA1 ILE 126 HB 0.04 -0.07 0.04 -0.04 1.89 1.87 1s6yA1 ILE 126 HG12 0.00 0.04 -0.08 -0.04 1.49 1.41 1s6yA1 ILE 126 HG13 0.02 0.11 -0.36 -0.04 1.21 0.94 1s6yA1 ILE 126 HG23 0.01 0.08 0.08 -0.04 0.93 1.05 1s6yA1 ILE 126 HD13 -0.01 -0.03 -0.18 -0.04 0.88 0.62 1s6yA1 PRO 127 HA 0.03 0.07 0.48 -0.51 4.44 4.51 1s6yA1 PRO 127 HB2 0.07 0.01 0.03 -0.04 2.28 2.35 1s6yA1 PRO 127 HB3 0.04 -0.02 0.07 -0.04 2.02 2.07 1s6yA1 PRO 127 HG2 0.09 0.19 0.14 -0.04 2.03 2.40 1s6yA1 PRO 127 HG3 0.04 0.14 0.11 -0.04 2.03 2.27 1s6yA1 PRO 127 HD2 0.08 0.16 -0.67 -0.04 3.68 3.21 1s6yA1 PRO 127 HD3 0.04 0.09 0.00 -0.04 3.65 3.75 1s6yA1 VAL 128 H 0.11 0.40 -0.23 -0.55 8.24 7.97 1s6yA1 VAL 128 HA 0.01 0.00 0.45 -0.75 4.13 3.84 1s6yA1 VAL 128 HB 0.24 0.17 0.12 -0.04 2.12 2.61 1s6yA1 VAL 128 HG13 -0.36 -0.05 -0.05 -0.04 0.97 0.47 1s6yA1 VAL 128 HG23 0.07 0.03 0.07 -0.04 0.95 1.08 1s6yA1 ILE 129 H 0.17 0.47 -0.10 -0.55 8.25 8.23 1s6yA1 ILE 129 HA 0.15 -0.05 0.43 -0.75 4.18 3.97 1s6yA1 ILE 129 HB 0.10 0.13 0.08 -0.04 1.89 2.16 1s6yA1 ILE 129 HG12 0.31 0.10 -0.05 -0.04 1.49 1.82 1s6yA1 ILE 129 HG13 0.09 0.04 -0.14 -0.04 1.21 1.16 1s6yA1 ILE 129 HG23 0.09 -0.01 -0.14 -0.04 0.93 0.83 1s6yA1 ILE 129 HD13 0.19 -0.03 -0.07 -0.04 0.88 0.92 1s6yA1 LEU 130 H 0.06 0.76 -0.11 -0.55 8.37 8.53 1s6yA1 LEU 130 HA 0.03 0.03 0.43 -0.75 4.35 4.09 1s6yA1 LEU 130 HB2 0.02 0.15 0.14 -0.04 1.64 1.91 1s6yA1 LEU 130 HB3 0.01 -0.04 0.01 -0.04 1.64 1.58 1s6yA1 LEU 130 HG 0.04 0.14 -0.03 -0.04 1.64 1.74 1s6yA1 LEU 130 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.79 1s6yA1 LEU 130 HD23 0.06 -0.01 -0.10 -0.04 0.89 0.79 1s6yA1 ASP 131 H 0.02 0.41 -0.27 -0.55 8.40 8.01 1s6yA1 ASP 131 HA -0.00 0.04 0.52 -0.75 4.63 4.43 1s6yA1 ASP 131 HB2 -0.01 0.14 0.25 -0.04 2.71 3.05 1s6yA1 ASP 131 HB3 -0.02 -0.10 -0.07 -0.04 2.70 2.47 1s6yA1 ILE 132 H 0.00 0.61 -0.01 -0.55 8.25 8.30 1s6yA1 ILE 132 HA -0.02 -0.09 0.39 -0.75 4.18 3.71 1s6yA1 ILE 132 HB 0.05 0.15 0.15 -0.04 1.89 2.19 1s6yA1 ILE 132 HG12 -0.05 -0.11 -0.01 -0.04 1.49 1.28 1s6yA1 ILE 132 HG13 -0.06 0.12 0.06 -0.04 1.21 1.29 1s6yA1 ILE 132 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.75 1s6yA1 ILE 132 HD13 -0.03 -0.03 -0.09 -0.04 0.88 0.69 1s6yA1 ILE 133 H 0.02 0.48 -0.35 -0.55 8.25 7.86 1s6yA1 ILE 133 HA -0.00 0.04 0.33 -0.75 4.18 3.79 1s6yA1 ILE 133 HB 0.02 0.09 0.11 -0.04 1.89 2.07 1s6yA1 ILE 133 HG12 0.01 -0.01 -0.02 -0.04 1.49 1.43 1s6yA1 ILE 133 HG13 0.03 -0.06 -0.04 -0.04 1.21 1.10 1s6yA1 ILE 133 HG23 -0.01 -0.02 -0.10 -0.04 0.93 0.77 1s6yA1 ILE 133 HD13 0.04 -0.02 -0.11 -0.04 0.88 0.75 1s6yA1 ARG 134 H -0.00 0.32 -0.28 -0.55 8.46 7.94 1s6yA1 ARG 134 HA -0.02 0.00 0.47 -0.75 4.34 4.04 1s6yA1 ARG 134 HB2 -0.01 0.05 0.16 -0.04 1.90 2.07 1s6yA1 ARG 134 HB3 -0.01 0.15 0.19 -0.04 1.80 2.09 1s6yA1 ARG 134 HG2 -0.02 -0.03 -0.22 -0.04 1.67 1.36 1s6yA1 ARG 134 HG3 -0.01 -0.02 0.01 -0.04 1.67 1.61 1s6yA1 ARG 134 HD2 -0.01 -0.08 -0.04 -0.04 3.22 3.05 1s6yA1 ARG 134 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.10 1s6yA1 ASP 135 H -0.02 0.42 -0.19 -0.55 8.40 8.06 1s6yA1 ASP 135 HA -0.03 -0.03 0.28 -0.75 4.63 4.10 1s6yA1 ASP 135 HB2 -0.03 0.22 0.11 -0.04 2.71 2.97 1s6yA1 ASP 135 HB3 -0.04 -0.13 0.06 -0.04 2.70 2.54 1s6yA1 GLU 137 HA -0.05 -0.09 0.21 -0.75 4.29 3.61 1s6yA1 GLU 137 HB2 -0.03 0.12 0.11 -0.04 2.09 2.26 1s6yA1 GLU 137 HB3 -0.03 -0.11 0.20 -0.04 1.99 2.00 1s6yA1 GLU 137 HG2 -0.04 -0.06 0.05 -0.04 2.34 2.25 1s6yA1 GLU 137 HG3 -0.03 0.22 0.12 -0.04 2.34 2.62 1s6yA1 GLU 138 H -0.05 -0.06 0.38 -0.55 8.60 8.33 1s6yA1 GLU 138 HA -0.04 0.03 0.75 -0.75 4.29 4.28 1s6yA1 GLU 138 HB2 -0.03 0.11 -0.29 -0.04 2.09 1.84 1s6yA1 GLU 138 HB3 -0.04 0.21 -0.05 -0.04 1.99 2.07 1s6yA1 GLU 138 HG2 -0.04 -0.03 -0.20 -0.04 2.34 2.03 1s6yA1 GLU 138 HG3 -0.03 -0.06 -0.01 -0.04 2.34 2.19 1s6yA1 LEU 139 H -0.05 0.74 0.33 -0.55 8.37 8.85 1s6yA1 LEU 139 HA -0.06 0.03 0.53 -0.75 4.35 4.10 1s6yA1 LEU 139 HB2 -0.07 0.14 0.05 -0.04 1.64 1.72 1s6yA1 LEU 139 HB3 -0.09 -0.04 -0.23 -0.04 1.64 1.23 1s6yA1 LEU 139 HG -0.09 -0.01 0.05 -0.04 1.64 1.55 1s6yA1 LEU 139 HD13 -0.07 -0.03 0.03 -0.04 0.93 0.83 1s6yA1 LEU 139 HD23 -0.05 -0.02 0.06 -0.04 0.89 0.84 1s6yA1 CYS 140 H -0.06 0.02 -0.33 -0.55 8.50 7.59 1s6yA1 CYS 140 HA -0.06 0.10 0.55 -0.75 4.58 4.40 1s6yA1 CYS 140 HB2 -0.07 0.19 0.11 -0.04 2.97 3.16 1s6yA1 CYS 140 HB3 -0.07 0.09 -0.02 -0.04 2.97 2.92 1s6yA1 PRO 141 HA -0.08 0.18 0.44 -0.51 4.44 4.47 1s6yA1 PRO 141 HB2 -0.07 0.03 -0.02 -0.04 2.28 2.18 1s6yA1 PRO 141 HB3 -0.06 0.05 -0.04 -0.04 2.02 1.93 1s6yA1 PRO 141 HG2 -0.06 0.02 -0.03 -0.04 2.03 1.93 1s6yA1 PRO 141 HG3 -0.05 0.07 -0.03 -0.04 2.03 1.98 1s6yA1 PRO 141 HD2 -0.06 0.13 0.04 -0.04 3.68 3.75 1s6yA1 PRO 141 HD3 -0.05 0.18 -0.19 -0.04 3.65 3.54 1s6yA1 ASP 142 H -0.09 0.05 -0.34 -0.55 8.40 7.48 1s6yA1 ASP 142 HA -0.14 0.11 0.67 -0.75 4.63 4.52 1s6yA1 ASP 142 HB2 -0.08 0.02 0.06 -0.04 2.71 2.67 1s6yA1 ASP 142 HB3 -0.07 -0.07 0.04 -0.04 2.70 2.55 1s6yA1 ALA 143 H -0.12 0.22 -0.34 -0.55 8.40 7.61 1s6yA1 ALA 143 HA -0.16 0.17 0.23 -0.75 4.34 3.83 1s6yA1 ALA 143 HB3 -0.06 0.05 -0.19 -0.04 1.41 1.16 1s6yA1 TRP 144 H -0.03 0.41 0.24 -0.55 7.97 8.04 1s6yA1 TRP 144 HA -0.01 0.23 0.84 -0.75 4.62 4.92 1s6yA1 TRP 144 HB2 -0.14 -0.01 0.18 -0.04 3.23 3.22 1s6yA1 TRP 144 HB3 0.18 -0.06 -0.15 -0.04 3.23 3.17 1s6yA1 TRP 144 HD1 -0.35 0.05 0.02 -0.04 7.22 6.89 1s6yA1 TRP 144 HE1 -0.01 0.09 -0.02 -0.04 10.20 10.23 1s6yA1 TRP 144 HE3 0.08 0.03 -0.33 -0.04 7.59 7.33 1s6yA1 TRP 144 HZ2 0.03 0.04 -0.41 -0.04 7.44 7.06 1s6yA1 TRP 144 HZ3 0.04 0.10 -0.13 -0.04 7.13 7.10 1s6yA1 TRP 144 HH2 0.03 0.07 -0.02 -0.04 7.19 7.23 1s6yA1 LEU 145 H 0.18 0.66 0.22 -0.55 8.37 8.88 1s6yA1 LEU 145 HA 0.18 0.16 0.93 -0.75 4.35 4.86 1s6yA1 LEU 145 HB2 0.07 0.10 0.09 -0.04 1.64 1.86 1s6yA1 LEU 145 HB3 0.13 -0.07 0.19 -0.04 1.64 1.86 1s6yA1 LEU 145 HG 0.08 0.02 -0.08 -0.04 1.64 1.62 1s6yA1 LEU 145 HD13 0.09 -0.02 -0.10 -0.04 0.93 0.86 1s6yA1 LEU 145 HD23 0.13 -0.02 -0.20 -0.04 0.89 0.77 1s6yA1 ILE 146 H 0.24 0.92 0.30 -0.55 8.25 9.16 1s6yA1 ILE 146 HA 0.22 0.21 0.91 -0.75 4.18 4.76 1s6yA1 ILE 146 HB 0.25 0.02 0.09 -0.04 1.89 2.21 1s6yA1 ILE 146 HG12 0.14 -0.02 -0.13 -0.04 1.49 1.45 1s6yA1 ILE 146 HG13 0.14 0.01 -0.11 -0.04 1.21 1.20 1s6yA1 ILE 146 HG23 0.25 -0.04 -0.16 -0.04 0.93 0.94 1s6yA1 ILE 146 HD13 0.42 0.05 -0.55 -0.04 0.88 0.77 1s6yA1 ASN 147 H 0.17 0.76 0.28 -0.55 8.53 9.20 1s6yA1 ASN 147 HA 0.18 -0.05 0.82 -0.75 4.76 4.96 1s6yA1 ASN 147 HB2 0.11 0.04 -0.01 -0.04 2.88 2.98 1s6yA1 ASN 147 HB3 0.10 0.08 0.22 -0.04 2.79 3.15 1s6yA1 ASN 147 HD21 -0.00 0.52 -0.10 -0.04 7.03 7.40 1s6yA1 ASN 147 HD22 0.05 -0.12 -0.09 -0.04 7.74 7.54 1s6yA1 PHE 148 H 0.36 0.54 0.44 -0.55 8.34 9.13 1s6yA1 PHE 148 HA 0.14 0.10 0.81 -0.75 4.62 4.91 1s6yA1 PHE 148 HB2 -0.14 0.11 0.20 -0.04 3.15 3.29 1s6yA1 PHE 148 HB3 -0.44 -0.12 0.02 -0.04 3.06 2.48 1s6yA1 PHE 148 HD2 -0.06 -0.06 -0.14 -0.04 7.28 6.98 1s6yA1 PHE 148 HE2 0.07 -0.02 -0.18 -0.04 7.38 7.21 1s6yA1 PHE 148 HZ 0.06 0.00 -0.14 -0.04 7.32 7.20 1s6yA1 THR 149 H 0.00 0.12 0.11 -0.55 8.28 7.96 1s6yA1 THR 149 HA -0.18 -0.05 0.26 -0.75 4.39 3.67 1s6yA1 THR 149 HB -0.29 0.02 0.04 -0.04 4.32 4.05 1s6yA1 THR 149 HG23 -0.65 0.09 -0.06 -0.04 1.22 0.56 1s6yA1 ASN 150 H -0.13 0.02 0.10 -0.55 8.53 7.98 1s6yA1 ASN 150 HA -0.07 0.01 0.28 -0.75 4.76 4.22 1s6yA1 ASN 150 HB2 -0.03 -0.03 0.06 -0.04 2.88 2.84 1s6yA1 ASN 150 HB3 -0.01 0.08 0.08 -0.04 2.79 2.90 1s6yA1 ASN 150 HD21 0.19 -0.05 0.03 -0.04 7.03 7.16 1s6yA1 ASN 150 HD22 0.05 -0.02 0.01 -0.04 7.74 7.74 1s6yA1 PRO 151 HA -0.08 -0.12 0.39 -0.51 4.44 4.13 1s6yA1 PRO 151 HB2 -0.01 0.07 0.15 -0.04 2.28 2.44 1s6yA1 PRO 151 HB3 0.02 0.04 0.15 -0.04 2.02 2.18 1s6yA1 PRO 151 HG2 -0.00 0.05 0.24 -0.04 2.03 2.28 1s6yA1 PRO 151 HG3 0.05 0.17 0.25 -0.04 2.03 2.46 1s6yA1 PRO 151 HD2 -0.01 0.16 -0.20 -0.04 3.68 3.58 1s6yA1 PRO 151 HD3 0.01 0.06 0.10 -0.04 3.65 3.78 1s6yA1 ALA 152 H -0.14 0.05 0.09 -0.55 8.40 7.85 1s6yA1 ALA 152 HA -0.04 0.30 0.16 -0.75 4.34 4.01 1s6yA1 ALA 152 HB3 -0.06 0.00 -0.03 -0.04 1.41 1.28 1s6yA1 GLY 153 H -0.12 -0.01 -0.29 -0.55 8.43 7.46 1s6yA1 GLY 153 HA2 -0.04 0.07 0.29 -0.51 4.01 3.83 1s6yA1 GLY 153 HA3 -0.05 -0.01 0.17 -0.51 4.01 3.61 1s6yA1 VAL 155 HA 0.01 -0.07 0.25 -0.75 4.13 3.57 1s6yA1 VAL 155 HB -0.01 0.01 -0.04 -0.04 2.12 2.03 1s6yA1 VAL 155 HG13 0.03 -0.02 -0.21 -0.04 0.97 0.73 1s6yA1 VAL 155 HG23 -0.03 0.04 -0.21 -0.04 0.95 0.71 1s6yA1 THR 156 H 0.00 0.66 -0.53 -0.55 8.28 7.87 1s6yA1 THR 156 HA 0.03 0.01 0.26 -0.75 4.39 3.94 1s6yA1 THR 156 HB 0.00 0.06 0.07 -0.04 4.32 4.41 1s6yA1 THR 156 HG23 0.03 -0.02 -0.24 -0.04 1.22 0.94 1s6yA1 GLU 157 H -0.00 0.49 0.16 -0.55 8.60 8.70 1s6yA1 GLU 157 HA -0.02 -0.01 0.43 -0.75 4.29 3.95 1s6yA1 GLU 157 HB2 -0.01 0.11 0.09 -0.04 2.09 2.24 1s6yA1 GLU 157 HB3 -0.00 0.02 -0.04 -0.04 1.99 1.92 1s6yA1 GLU 157 HG2 -0.02 0.02 -0.18 -0.04 2.34 2.13 1s6yA1 GLU 157 HG3 -0.04 0.01 -0.13 -0.04 2.34 2.14 1s6yA1 ALA 158 H 0.03 0.22 -0.17 -0.55 8.40 7.94 1s6yA1 ALA 158 HA 0.21 -0.00 0.38 -0.75 4.34 4.17 1s6yA1 ALA 158 HB3 0.11 0.04 0.05 -0.04 1.41 1.57 1s6yA1 VAL 159 H 0.04 0.44 -0.24 -0.55 8.24 7.93 1s6yA1 VAL 159 HA 0.04 -0.00 0.33 -0.75 4.13 3.75 1s6yA1 VAL 159 HB 0.03 0.09 0.03 -0.04 2.12 2.24 1s6yA1 VAL 159 HG13 0.02 0.01 -0.14 -0.04 0.97 0.82 1s6yA1 VAL 159 HG23 0.05 0.01 -0.11 -0.04 0.95 0.86 1s6yA1 LEU 160 H -0.01 0.40 -0.19 -0.55 8.37 8.02 1s6yA1 LEU 160 HA -0.03 0.10 0.51 -0.75 4.35 4.17 1s6yA1 LEU 160 HB2 -0.05 0.03 0.20 -0.04 1.64 1.79 1s6yA1 LEU 160 HB3 -0.05 0.03 0.05 -0.04 1.64 1.63 1s6yA1 LEU 160 HG 0.00 0.12 0.03 -0.04 1.64 1.76 1s6yA1 LEU 160 HD13 -0.00 -0.04 -0.19 -0.04 0.93 0.65 1s6yA1 LEU 160 HD23 -0.00 0.00 0.02 -0.04 0.89 0.87 1s6yA1 ARG 161 H -0.16 0.43 -0.08 -0.55 8.46 8.10 1s6yA1 ARG 161 HA -0.25 0.08 0.54 -0.75 4.34 3.95 1s6yA1 ARG 161 HB2 -0.70 0.03 0.07 -0.04 1.90 1.25 1s6yA1 ARG 161 HB3 -0.86 -0.08 -0.00 -0.04 1.80 0.81 1s6yA1 ARG 161 HG2 -0.19 -0.01 -0.08 -0.04 1.67 1.34 1s6yA1 ARG 161 HG3 -0.17 0.16 0.02 -0.04 1.67 1.64 1s6yA1 ARG 161 HD2 -0.14 -0.01 -0.07 -0.04 3.22 2.95 1s6yA1 ARG 161 HD3 -0.21 -0.03 -0.04 -0.04 3.22 2.90 1s6yA1 TYR 162 H -0.09 0.66 -0.01 -0.55 8.29 8.29 1s6yA1 TYR 162 HA -0.02 0.13 0.74 -0.75 4.56 4.66 1s6yA1 TYR 162 HB2 -0.02 0.10 0.08 -0.04 3.06 3.18 1s6yA1 TYR 162 HB3 -0.02 -0.06 0.15 -0.04 2.98 3.01 1s6yA1 TYR 162 HD2 -0.02 0.03 -0.01 -0.04 7.15 7.11 1s6yA1 TYR 162 HE2 -0.03 -0.06 -0.15 -0.04 6.85 6.57 1s6yA1 THR 163 H -0.02 0.41 -0.28 -0.55 8.28 7.85 1s6yA1 THR 163 HA 0.02 0.05 0.72 -0.75 4.39 4.43 1s6yA1 THR 163 HB 0.03 0.15 0.06 -0.04 4.32 4.52 1s6yA1 THR 163 HG23 -0.00 -0.00 -0.02 -0.04 1.22 1.15 1s6yA1 LYS 164 H -0.01 0.14 0.11 -0.55 8.42 8.11 1s6yA1 LYS 164 HA -0.03 0.24 0.81 -0.75 4.32 4.58 1s6yA1 LYS 164 HB2 -0.03 0.02 0.09 -0.04 1.87 1.91 1s6yA1 LYS 164 HB3 -0.04 -0.02 0.19 -0.04 1.79 1.88 1s6yA1 LYS 164 HG2 -0.03 -0.02 0.02 -0.04 1.46 1.40 1s6yA1 LYS 164 HG3 -0.02 0.02 -0.19 -0.04 1.46 1.24 1s6yA1 LYS 164 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.64 1s6yA1 LYS 164 HD3 -0.02 0.01 0.02 -0.04 1.68 1.65 1s6yA1 LYS 164 HE2 -0.02 -0.03 -0.00 -0.04 2.99 2.90 1s6yA1 LYS 164 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.91 1s6yA1 GLN 165 H -0.03 0.10 -0.22 -0.55 8.47 7.78 1s6yA1 GLN 165 HA -0.09 0.09 0.55 -0.75 4.36 4.16 1s6yA1 GLN 165 HB2 -0.03 0.00 0.06 -0.04 2.15 2.14 1s6yA1 GLN 165 HB3 -0.02 0.01 0.08 -0.04 2.02 2.05 1s6yA1 GLN 165 HG2 -0.01 -0.06 -0.09 -0.04 2.40 2.20 1s6yA1 GLN 165 HG3 -0.06 -0.01 -0.41 -0.04 2.39 1.87 1s6yA1 GLN 165 HE21 -0.14 0.19 -0.06 -0.04 6.97 6.92 1s6yA1 GLN 165 HE22 -0.12 0.30 0.05 -0.04 7.69 7.88 1s6yA1 GLU 166 H -0.11 0.29 0.19 -0.55 8.60 8.41 1s6yA1 GLU 166 HA -0.06 0.12 0.57 -0.75 4.29 4.17 1s6yA1 GLU 166 HB2 -0.13 0.00 0.10 -0.04 2.09 2.03 1s6yA1 GLU 166 HB3 -0.07 -0.02 0.10 -0.04 1.99 1.97 1s6yA1 GLU 166 HG2 -0.05 0.01 -0.02 -0.04 2.34 2.24 1s6yA1 GLU 166 HG3 -0.07 0.17 0.03 -0.04 2.34 2.43 1s6yA1 LYS 167 H -0.30 0.10 -0.08 -0.55 8.42 7.59 1s6yA1 LYS 167 HA -0.80 0.13 0.60 -0.75 4.32 3.50 1s6yA1 LYS 167 HB2 -0.61 0.08 0.23 -0.04 1.87 1.53 1s6yA1 LYS 167 HB3 -1.75 -0.07 0.16 -0.04 1.79 0.09 1s6yA1 LYS 167 HG2 -1.19 -0.00 -0.01 -0.04 1.46 0.22 1s6yA1 LYS 167 HG3 -0.59 -0.08 0.04 -0.04 1.46 0.80 1s6yA1 LYS 167 HD2 -0.73 0.25 -0.22 -0.04 1.69 0.95 1s6yA1 LYS 167 HD3 -2.24 -0.08 -0.12 -0.04 1.68 -0.81 1s6yA1 LYS 167 HE2 -0.39 -0.06 -0.00 -0.04 2.99 2.50 1s6yA1 LYS 167 HE3 -0.34 -0.09 0.02 -0.04 2.99 2.55 1s6yA1 VAL 168 H 0.10 0.52 0.12 -0.55 8.24 8.43 1s6yA1 VAL 168 HA 0.20 0.21 1.02 -0.75 4.13 4.81 1s6yA1 VAL 168 HB 0.10 -0.07 -0.15 -0.04 2.12 1.96 1s6yA1 VAL 168 HG13 0.09 -0.02 -0.04 -0.04 0.97 0.95 1s6yA1 VAL 168 HG23 0.02 0.01 -0.25 -0.04 0.95 0.70 1s6yA1 VAL 169 H 0.24 0.58 0.37 -0.55 8.24 8.88 1s6yA1 VAL 169 HA 0.13 0.33 0.70 -0.75 4.13 4.53 1s6yA1 VAL 169 HB 0.10 -0.12 0.00 -0.04 2.12 2.07 1s6yA1 VAL 169 HG13 0.02 0.02 0.00 -0.04 0.97 0.96 1s6yA1 VAL 169 HG23 0.14 0.03 -0.19 -0.04 0.95 0.89 1s6yA1 GLY 170 H 0.04 0.50 0.31 -0.55 8.43 8.74 1s6yA1 GLY 170 HA2 0.07 0.26 1.00 -0.51 4.01 4.83 1s6yA1 GLY 170 HA3 0.02 -0.01 0.34 -0.51 4.01 3.86 1s6yA1 LEU 171 H 0.05 0.57 0.21 -0.55 8.37 8.65 1s6yA1 LEU 171 HA -0.11 0.17 0.90 -0.75 4.35 4.55 1s6yA1 LEU 171 HB2 -0.16 0.01 -0.03 -0.04 1.64 1.41 1s6yA1 LEU 171 HB3 -0.33 -0.05 -0.12 -0.04 1.64 1.10 1s6yA1 LEU 171 HG -0.27 -0.05 -0.27 -0.04 1.64 1.01 1s6yA1 LEU 171 HD13 -0.12 0.05 -0.10 -0.04 0.93 0.72 1s6yA1 LEU 171 HD23 -0.02 -0.00 -0.23 -0.04 0.89 0.60 1s6yA1 CYS 172 H -0.23 0.37 0.18 -0.55 8.50 8.27 1s6yA1 CYS 172 HA -0.29 0.13 0.65 -0.75 4.58 4.32 1s6yA1 CYS 172 HB2 -0.15 0.06 -0.13 -0.04 2.97 2.71 1s6yA1 CYS 172 HB3 -0.18 0.08 -0.02 -0.04 2.97 2.81 1s6yA1 ASN 173 H -0.42 0.13 0.12 -0.55 8.53 7.82 1s6yA1 ASN 173 HA -0.34 0.28 0.81 -0.75 4.76 4.76 1s6yA1 ASN 173 HB2 -0.16 -0.08 0.03 -0.04 2.88 2.62 1s6yA1 ASN 173 HB3 -0.78 -0.01 -0.07 -0.04 2.79 1.89 1s6yA1 ASN 173 HD21 0.10 0.14 -0.05 -0.04 7.03 7.17 1s6yA1 ASN 173 HD22 0.06 -0.27 0.01 -0.04 7.74 7.51 1s6yA1 VAL 174 H -0.08 -0.01 -0.04 -0.55 8.24 7.55 1s6yA1 VAL 174 HA 0.00 0.07 0.36 -0.75 4.13 3.80 1s6yA1 VAL 174 HB -0.00 -0.00 0.07 -0.04 2.12 2.15 1s6yA1 VAL 174 HG13 0.07 0.03 -0.14 -0.04 0.97 0.89 1s6yA1 VAL 174 HG23 0.22 -0.03 0.05 -0.04 0.95 1.16 1s6yA1 PRO 175 HA -0.42 0.12 0.30 -0.51 4.44 3.93 1s6yA1 PRO 175 HB2 -0.52 0.08 -0.04 -0.04 2.28 1.76 1s6yA1 PRO 175 HB3 -1.94 0.04 -0.03 -0.04 2.02 0.06 1s6yA1 PRO 175 HG2 -0.39 0.13 -0.10 -0.04 2.03 1.64 1s6yA1 PRO 175 HG3 -0.52 0.02 -0.11 -0.04 2.03 1.39 1s6yA1 PRO 175 HD2 -0.25 0.19 -0.40 -0.04 3.68 3.18 1s6yA1 PRO 175 HD3 -0.19 -0.11 -0.05 -0.04 3.65 3.26 1s6yA1 ILE 176 H -0.17 0.06 -0.28 -0.55 8.25 7.31 1s6yA1 ILE 176 HA -0.01 0.10 0.47 -0.75 4.18 3.98 1s6yA1 ILE 176 HB -0.09 -0.02 0.09 -0.04 1.89 1.82 1s6yA1 ILE 176 HG12 -0.04 -0.06 -0.01 -0.04 1.49 1.34 1s6yA1 ILE 176 HG13 -0.10 0.03 -0.04 -0.04 1.21 1.06 1s6yA1 ILE 176 HG23 -0.13 0.05 0.00 -0.04 0.93 0.81 1s6yA1 ILE 176 HD13 0.00 0.01 0.01 -0.04 0.88 0.86 1s6yA1 GLY 177 H -0.09 0.25 -0.18 -0.55 8.43 7.87 1s6yA1 GLY 177 HA2 -0.12 -0.02 0.29 -0.51 4.01 3.65 1s6yA1 GLY 177 HA3 -0.05 -0.06 0.24 -0.51 4.01 3.63 1s6yA1 ARG 179 HA 0.08 -0.14 0.13 -0.75 4.34 3.67 1s6yA1 ARG 179 HB2 0.21 0.09 0.11 -0.04 1.90 2.27 1s6yA1 ARG 179 HB3 0.07 0.07 0.11 -0.04 1.80 2.01 1s6yA1 ARG 179 HG2 0.05 -0.07 0.11 -0.04 1.67 1.72 1s6yA1 ARG 179 HG3 0.11 -0.07 -0.00 -0.04 1.67 1.68 1s6yA1 ARG 179 HD2 0.15 -0.05 0.04 -0.04 3.22 3.31 1s6yA1 ARG 179 HD3 0.07 -0.07 0.04 -0.04 3.22 3.22 1s6yA1 GLY 181 HA2 0.00 -0.08 0.38 -0.51 4.01 3.80 1s6yA1 GLY 181 HA3 0.02 0.06 0.22 -0.51 4.01 3.80 1s6yA1 VAL 182 H 0.03 0.31 -0.53 -0.55 8.24 7.50 1s6yA1 VAL 182 HA 0.01 0.04 0.30 -0.75 4.13 3.73 1s6yA1 VAL 182 HB -0.01 -0.07 -0.02 -0.04 2.12 1.98 1s6yA1 VAL 182 HG13 0.02 0.02 -0.09 -0.04 0.97 0.87 1s6yA1 VAL 182 HG23 0.00 0.04 -0.10 -0.04 0.95 0.85 1s6yA1 ALA 183 H 0.01 0.57 0.19 -0.55 8.40 8.62 1s6yA1 ALA 183 HA -0.01 0.01 0.41 -0.75 4.34 3.99 1s6yA1 ALA 183 HB3 -0.00 0.06 -0.03 -0.04 1.41 1.39 1s6yA1 LYS 184 H 0.00 0.22 -0.18 -0.55 8.42 7.90 1s6yA1 LYS 184 HA 0.00 0.01 0.41 -0.75 4.32 3.99 1s6yA1 LYS 184 HB2 -0.00 0.02 0.13 -0.04 1.87 1.97 1s6yA1 LYS 184 HB3 0.00 0.10 0.06 -0.04 1.79 1.92 1s6yA1 LYS 184 HG2 0.00 -0.04 0.04 -0.04 1.46 1.42 1s6yA1 LYS 184 HG3 0.00 -0.01 0.02 -0.04 1.46 1.43 1s6yA1 LYS 184 HD2 0.01 0.05 -0.15 -0.04 1.69 1.55 1s6yA1 LYS 184 HD3 0.00 -0.02 0.05 -0.04 1.68 1.67 1s6yA1 LYS 184 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1s6yA1 LYS 184 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 1s6yA1 LEU 185 H 0.01 0.51 -0.19 -0.55 8.37 8.14 1s6yA1 LEU 185 HA 0.01 0.00 0.36 -0.75 4.35 3.97 1s6yA1 LEU 185 HB2 0.01 0.14 0.17 -0.04 1.64 1.92 1s6yA1 LEU 185 HB3 0.01 0.02 -0.04 -0.04 1.64 1.59 1s6yA1 LEU 185 HG 0.02 -0.03 -0.01 -0.04 1.64 1.58 1s6yA1 LEU 185 HD13 0.03 -0.00 -0.12 -0.04 0.93 0.80 1s6yA1 LEU 185 HD23 0.02 0.00 -0.06 -0.04 0.89 0.81 1s6yA1 LEU 186 H 0.00 0.48 -0.19 -0.55 8.37 8.11 1s6yA1 LEU 186 HA 0.00 0.02 0.48 -0.75 4.35 4.10 1s6yA1 LEU 186 HB2 -0.00 0.14 0.13 -0.04 1.64 1.87 1s6yA1 LEU 186 HB3 -0.00 -0.07 -0.11 -0.04 1.64 1.42 1s6yA1 LEU 186 HG -0.01 -0.06 -0.03 -0.04 1.64 1.50 1s6yA1 LEU 186 HD13 -0.00 -0.01 -0.09 -0.04 0.93 0.79 1s6yA1 LEU 186 HD23 -0.01 -0.00 -0.12 -0.04 0.89 0.71 1s6yA1 GLY 187 H 0.00 0.27 -0.54 -0.55 8.43 7.62 1s6yA1 GLY 187 HA2 0.00 0.00 0.30 -0.51 4.01 3.81 1s6yA1 GLY 187 HA3 0.00 -0.02 0.39 -0.51 4.01 3.88 1s6yA1 VAL 188 H -0.00 0.53 0.06 -0.55 8.24 8.28 1s6yA1 VAL 188 HA -0.00 0.07 0.70 -0.75 4.13 4.14 1s6yA1 VAL 188 HB -0.01 0.01 -0.19 -0.04 2.12 1.89 1s6yA1 VAL 188 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.81 1s6yA1 VAL 188 HG23 -0.01 0.05 -0.29 -0.04 0.95 0.66 1s6yA1 ASP 189 H -0.01 0.12 0.11 -0.55 8.40 8.08 1s6yA1 ASP 189 HA -0.00 0.13 0.68 -0.75 4.63 4.69 1s6yA1 ASP 189 HB2 -0.01 0.00 0.13 -0.04 2.71 2.80 1s6yA1 ASP 189 HB3 -0.00 -0.07 0.05 -0.04 2.70 2.64 1s6yA1 ALA 190 H -0.00 0.18 0.15 -0.55 8.40 8.18 1s6yA1 ALA 190 HA -0.01 0.12 0.27 -0.75 4.34 3.96 1s6yA1 ALA 190 HB3 0.00 0.03 0.09 -0.04 1.41 1.50 1s6yA1 ASP 191 H -0.01 0.01 -0.33 -0.55 8.40 7.53 1s6yA1 ASP 191 HA -0.01 0.18 0.49 -0.75 4.63 4.54 1s6yA1 ASP 191 HB2 0.01 0.05 0.08 -0.04 2.71 2.81 1s6yA1 ASP 191 HB3 0.01 -0.02 0.06 -0.04 2.70 2.70 1s6yA1 ARG 192 H -0.05 0.40 -0.28 -0.55 8.46 7.97 1s6yA1 ARG 192 HA -0.13 0.11 0.73 -0.75 4.34 4.30 1s6yA1 ARG 192 HB2 -0.04 0.19 0.06 -0.04 1.90 2.07 1s6yA1 ARG 192 HB3 -0.05 -0.14 0.16 -0.04 1.80 1.73 1s6yA1 ARG 192 HG2 -0.03 0.00 0.02 -0.04 1.67 1.62 1s6yA1 ARG 192 HG3 -0.03 -0.07 -0.06 -0.04 1.67 1.47 1s6yA1 ARG 192 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 1s6yA1 ARG 192 HD3 -0.02 -0.05 0.07 -0.04 3.22 3.18 1s6yA1 VAL 193 H -0.12 0.41 -0.35 -0.55 8.24 7.64 1s6yA1 VAL 193 HA -0.08 0.30 1.01 -0.75 4.13 4.61 1s6yA1 VAL 193 HB -0.02 0.13 0.19 -0.04 2.12 2.37 1s6yA1 VAL 193 HG13 -0.01 -0.02 -0.18 -0.04 0.97 0.73 1s6yA1 VAL 193 HG23 -0.03 -0.03 -0.14 -0.04 0.95 0.72 1s6yA1 HIS 194 H 0.04 0.40 0.26 -0.55 8.41 8.56 1s6yA1 HIS 194 HA 0.06 0.23 0.79 -0.75 4.63 4.96 1s6yA1 HIS 194 HB2 0.12 -0.11 0.00 -0.04 3.26 3.24 1s6yA1 HIS 194 HB3 0.08 0.01 -0.02 -0.04 3.20 3.23 1s6yA1 HIS 194 HD2 0.04 0.10 0.06 -0.04 6.97 7.13 1s6yA1 HIS 194 HE1 -0.01 -0.02 -0.07 -0.04 7.75 7.60 1s6yA1 ILE 195 H 0.09 0.32 0.13 -0.55 8.25 8.23 1s6yA1 ILE 195 HA -0.11 0.27 1.00 -0.75 4.18 4.60 1s6yA1 ILE 195 HB -0.76 0.02 0.02 -0.04 1.89 1.13 1s6yA1 ILE 195 HG12 -0.17 -0.04 -0.08 -0.04 1.49 1.16 1s6yA1 ILE 195 HG13 -0.07 -0.08 -0.62 -0.04 1.21 0.40 1s6yA1 ILE 195 HG23 -0.81 -0.01 -0.25 -0.04 0.93 -0.18 1s6yA1 ILE 195 HD13 -0.04 0.02 -0.08 -0.04 0.88 0.74 1s6yA1 ASP 196 H -0.01 0.48 0.21 -0.55 8.40 8.54 1s6yA1 ASP 196 HA 0.07 0.11 0.77 -0.75 4.63 4.83 1s6yA1 ASP 196 HB2 0.15 -0.15 0.23 -0.04 2.71 2.90 1s6yA1 ASP 196 HB3 0.14 0.09 0.04 -0.04 2.70 2.92 1s6yA1 PHE 197 H 0.19 0.18 0.14 -0.55 8.34 8.30 1s6yA1 PHE 197 HA 0.08 0.31 0.86 -0.75 4.62 5.12 1s6yA1 PHE 197 HB2 0.04 -0.10 0.02 -0.04 3.15 3.06 1s6yA1 PHE 197 HB3 0.05 0.02 -0.15 -0.04 3.06 2.93 1s6yA1 PHE 197 HD2 0.04 0.02 -0.14 -0.04 7.28 7.16 1s6yA1 PHE 197 HE2 0.04 0.04 -0.08 -0.04 7.38 7.33 1s6yA1 PHE 197 HZ 0.02 0.34 0.03 -0.04 7.32 7.68 1s6yA1 ALA 198 H 0.25 0.60 0.35 -0.55 8.40 9.05 1s6yA1 ALA 198 HA 0.15 0.27 0.61 -0.75 4.34 4.62 1s6yA1 ALA 198 HB3 0.11 0.01 -0.04 -0.04 1.41 1.44 1s6yA1 GLY 199 H 0.11 0.36 0.19 -0.55 8.43 8.55 1s6yA1 GLY 199 HA2 0.17 -0.02 0.31 -0.51 4.01 3.95 1s6yA1 GLY 199 HA3 0.20 0.10 0.74 -0.51 4.01 4.54 1s6yA1 LEU 200 H 0.07 0.26 0.09 -0.55 8.37 8.25 1s6yA1 LEU 200 HA 0.02 0.04 0.78 -0.75 4.35 4.44 1s6yA1 LEU 200 HB2 0.01 0.07 -0.06 -0.04 1.64 1.62 1s6yA1 LEU 200 HB3 0.00 -0.03 0.11 -0.04 1.64 1.68 1s6yA1 LEU 200 HG 0.06 -0.13 -0.24 -0.04 1.64 1.28 1s6yA1 LEU 200 HD13 0.03 0.02 -0.03 -0.04 0.93 0.92 1s6yA1 LEU 200 HD23 0.03 0.05 0.04 -0.04 0.89 0.96 1s6yA1 ASN 201 H -0.05 0.13 0.02 -0.55 8.53 8.08 1s6yA1 ASN 201 HA -0.12 0.04 0.44 -0.75 4.76 4.38 1s6yA1 ASN 201 HB2 -0.11 0.10 -0.03 -0.04 2.88 2.80 1s6yA1 ASN 201 HB3 -0.15 -0.05 0.07 -0.04 2.79 2.62 1s6yA1 ASN 201 HD21 -0.69 0.03 -0.02 -0.04 7.03 6.31 1s6yA1 ASN 201 HD22 -0.42 -0.01 -0.11 -0.04 7.74 7.16 1s6yA1 HIS 202 H -0.08 0.08 0.10 -0.55 8.41 7.97 1s6yA1 HIS 202 HA -0.26 -0.01 0.21 -0.75 4.63 3.82 1s6yA1 HIS 202 HB2 -0.32 0.19 -0.05 -0.04 3.26 3.04 1s6yA1 HIS 202 HB3 -0.85 -0.02 0.08 -0.04 3.20 2.38 1s6yA1 HIS 202 HD2 -0.28 -0.02 0.08 -0.04 6.97 6.71 1s6yA1 HIS 202 HE1 -0.10 0.01 0.01 -0.04 7.75 7.62 1s6yA1 VAL 204 HA 0.10 -0.05 0.18 -0.75 4.13 3.61 1s6yA1 VAL 204 HB 0.01 0.10 0.01 -0.04 2.12 2.19 1s6yA1 VAL 204 HG13 0.02 -0.04 -0.16 -0.04 0.97 0.76 1s6yA1 VAL 204 HG23 0.14 0.02 -0.28 -0.04 0.95 0.79 1s6yA1 PHE 205 H 0.31 0.64 0.29 -0.55 8.34 9.03 1s6yA1 PHE 205 HA 0.16 0.28 0.96 -0.75 4.62 5.27 1s6yA1 PHE 205 HB2 0.03 0.04 0.11 -0.04 3.15 3.30 1s6yA1 PHE 205 HB3 -0.03 -0.02 -0.13 -0.04 3.06 2.83 1s6yA1 PHE 205 HD2 -0.03 0.07 -0.16 -0.04 7.28 7.12 1s6yA1 PHE 205 HE2 -0.11 -0.01 -0.04 -0.04 7.38 7.17 1s6yA1 PHE 205 HZ -0.27 -0.02 -0.01 -0.04 7.32 6.98 1s6yA1 GLY 206 H 0.15 0.82 0.23 -0.55 8.43 9.08 1s6yA1 GLY 206 HA2 -0.11 0.20 0.83 -0.51 4.01 4.42 1s6yA1 GLY 206 HA3 -0.07 0.03 0.34 -0.51 4.01 3.80 1s6yA1 LEU 207 H -0.05 0.60 0.19 -0.55 8.37 8.57 1s6yA1 LEU 207 HA -0.22 0.02 0.32 -0.75 4.35 3.71 1s6yA1 LEU 207 HB2 -0.02 0.04 0.09 -0.04 1.64 1.70 1s6yA1 LEU 207 HB3 -0.29 -0.01 0.05 -0.04 1.64 1.35 1s6yA1 LEU 207 HG 0.05 0.07 -0.03 -0.04 1.64 1.69 1s6yA1 LEU 207 HD13 0.04 -0.00 -0.06 -0.04 0.93 0.86 1s6yA1 LEU 207 HD23 -0.06 -0.03 -0.06 -0.04 0.89 0.69 1s6yA1 HIS 208 H -0.13 0.23 -0.01 -0.55 8.41 7.96 1s6yA1 HIS 208 HA -0.24 0.10 0.70 -0.75 4.63 4.44 1s6yA1 HIS 208 HB2 -0.15 -0.07 0.01 -0.04 3.26 3.01 1s6yA1 HIS 208 HB3 -0.57 -0.01 -0.02 -0.04 3.20 2.55 1s6yA1 HIS 208 HD2 0.01 -0.02 -0.12 -0.04 6.97 6.79 1s6yA1 HIS 208 HE1 -0.04 -0.03 0.04 -0.04 7.75 7.68 1s6yA1 VAL 209 H -0.29 0.11 0.21 -0.55 8.24 7.72 1s6yA1 VAL 209 HA -0.20 0.34 0.98 -0.75 4.13 4.51 1s6yA1 VAL 209 HB -0.14 -0.15 -0.04 -0.04 2.12 1.75 1s6yA1 VAL 209 HG13 -0.07 0.03 -0.14 -0.04 0.97 0.75 1s6yA1 VAL 209 HG23 -0.13 0.02 -0.18 -0.04 0.95 0.62 1s6yA1 TYR 210 H 0.05 0.82 0.32 -0.55 8.29 8.93 1s6yA1 TYR 210 HA -0.00 0.15 0.73 -0.75 4.56 4.69 1s6yA1 TYR 210 HB2 0.05 -0.04 -0.08 -0.04 3.06 2.95 1s6yA1 TYR 210 HB3 0.02 -0.06 -0.47 -0.04 2.98 2.43 1s6yA1 TYR 210 HD2 0.02 0.01 -0.36 -0.04 7.15 6.78 1s6yA1 TYR 210 HE2 -0.04 -0.01 -0.15 -0.04 6.85 6.61 1s6yA1 LEU 211 H 0.09 0.83 0.21 -0.55 8.37 8.95 1s6yA1 LEU 211 HA -0.01 0.33 0.91 -0.75 4.35 4.83 1s6yA1 LEU 211 HB2 0.00 -0.06 -0.02 -0.04 1.64 1.52 1s6yA1 LEU 211 HB3 0.01 0.00 0.14 -0.04 1.64 1.75 1s6yA1 LEU 211 HG -0.01 0.02 -0.06 -0.04 1.64 1.55 1s6yA1 LEU 211 HD13 -0.00 -0.00 -0.05 -0.04 0.93 0.84 1s6yA1 LEU 211 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.79 1s6yA1 ASP 212 H -0.04 0.67 0.26 -0.55 8.40 8.75 1s6yA1 ASP 212 HA -0.02 0.06 0.34 -0.75 4.63 4.26 1s6yA1 ASP 212 HB2 0.01 0.14 0.14 -0.04 2.71 2.95 1s6yA1 ASP 212 HB3 0.00 -0.01 0.23 -0.04 2.70 2.87 1s6yA1 GLY 213 H 0.05 0.11 -0.46 -0.55 8.43 7.59 1s6yA1 GLY 213 HA2 0.01 -0.01 0.16 -0.51 4.01 3.66 1s6yA1 GLY 213 HA3 0.00 0.12 0.41 -0.51 4.01 4.04 1s6yA1 VAL 214 H 0.07 0.52 -0.53 -0.55 8.24 7.75 1s6yA1 VAL 214 HA 0.10 0.12 0.86 -0.75 4.13 4.45 1s6yA1 VAL 214 HB 0.04 0.07 0.09 -0.04 2.12 2.27 1s6yA1 VAL 214 HG13 0.03 0.01 -0.01 -0.04 0.97 0.97 1s6yA1 VAL 214 HG23 0.02 0.04 -0.06 -0.04 0.95 0.91 1s6yA1 GLU 215 H 0.16 0.14 0.16 -0.55 8.60 8.52 1s6yA1 GLU 215 HA -0.04 0.17 0.55 -0.75 4.29 4.22 1s6yA1 GLU 215 HB2 0.11 0.05 0.14 -0.04 2.09 2.34 1s6yA1 GLU 215 HB3 0.04 -0.01 0.19 -0.04 1.99 2.18 1s6yA1 GLU 215 HG2 -0.04 -0.10 -0.07 -0.04 2.34 2.09 1s6yA1 GLU 215 HG3 -0.20 0.05 0.21 -0.04 2.34 2.36 1s6yA1 VAL 216 H -0.11 0.66 0.33 -0.55 8.24 8.57 1s6yA1 VAL 216 HA -0.03 0.17 0.87 -0.75 4.13 4.39 1s6yA1 VAL 216 HB -0.02 -0.05 0.14 -0.04 2.12 2.15 1s6yA1 VAL 216 HG13 0.00 0.07 -0.17 -0.04 0.97 0.83 1s6yA1 VAL 216 HG23 -0.03 -0.00 -0.20 -0.04 0.95 0.68 1s6yA1 THR 217 H -0.10 0.18 0.09 -0.55 8.28 7.91 1s6yA1 THR 217 HA -0.11 0.07 0.31 -0.75 4.39 3.91 1s6yA1 THR 217 HB -0.08 -0.06 0.20 -0.04 4.32 4.34 1s6yA1 THR 217 HG23 -0.16 0.08 -0.05 -0.04 1.22 1.06 1s6yA1 GLU 218 H -0.06 0.13 0.01 -0.55 8.60 8.13 1s6yA1 GLU 218 HA -0.07 0.12 0.41 -0.75 4.29 4.00 1s6yA1 GLU 218 HB2 -0.03 -0.06 0.07 -0.04 2.09 2.02 1s6yA1 GLU 218 HB3 -0.03 0.05 -0.11 -0.04 1.99 1.86 1s6yA1 GLU 218 HG2 -0.06 0.07 0.07 -0.04 2.34 2.38 1s6yA1 GLU 218 HG3 -0.05 0.00 0.07 -0.04 2.34 2.33 1s6yA1 LYS 219 H -0.03 0.05 -0.40 -0.55 8.42 7.48 1s6yA1 LYS 219 HA -0.01 0.04 0.39 -0.75 4.32 3.99 1s6yA1 LYS 219 HB2 -0.02 -0.09 0.07 -0.04 1.87 1.79 1s6yA1 LYS 219 HB3 -0.02 0.17 0.10 -0.04 1.79 2.00 1s6yA1 LYS 219 HG2 -0.00 -0.02 0.03 -0.04 1.46 1.43 1s6yA1 LYS 219 HG3 -0.01 -0.02 0.01 -0.04 1.46 1.41 1s6yA1 LYS 219 HD2 -0.01 0.01 -0.07 -0.04 1.69 1.59 1s6yA1 LYS 219 HD3 -0.00 0.01 -0.19 -0.04 1.68 1.46 1s6yA1 LYS 219 HE2 0.00 0.06 -0.04 -0.04 2.99 2.97 1s6yA1 LYS 219 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.90 1s6yA1 VAL 220 H -0.04 0.61 -0.00 -0.55 8.24 8.26 1s6yA1 VAL 220 HA -0.01 0.04 0.39 -0.75 4.13 3.79 1s6yA1 VAL 220 HB -0.06 0.07 0.11 -0.04 2.12 2.20 1s6yA1 VAL 220 HG13 -0.03 -0.01 -0.20 -0.04 0.97 0.69 1s6yA1 VAL 220 HG23 -0.03 0.01 -0.05 -0.04 0.95 0.83 1s6yA1 ILE 221 H -0.06 0.65 -0.12 -0.55 8.25 8.17 1s6yA1 ILE 221 HA -0.06 -0.01 0.37 -0.75 4.18 3.72 1s6yA1 ILE 221 HB -0.09 0.05 0.05 -0.04 1.89 1.86 1s6yA1 ILE 221 HG12 -0.12 -0.02 -0.20 -0.04 1.49 1.11 1s6yA1 ILE 221 HG13 -0.10 0.07 -0.13 -0.04 1.21 1.02 1s6yA1 ILE 221 HG23 -0.14 -0.00 -0.27 -0.04 0.93 0.48 1s6yA1 ILE 221 HD13 -0.15 -0.01 -0.40 -0.04 0.88 0.27 1s6yA1 ASP 222 H -0.03 0.45 -0.29 -0.55 8.40 7.98 1s6yA1 ASP 222 HA -0.07 0.03 0.47 -0.75 4.63 4.31 1s6yA1 ASP 222 HB2 0.00 0.01 0.10 -0.04 2.71 2.78 1s6yA1 ASP 222 HB3 0.03 0.08 0.06 -0.04 2.70 2.82 1s6yA1 LEU 223 H 0.00 0.39 -0.17 -0.55 8.37 8.05 1s6yA1 LEU 223 HA 0.05 0.00 0.32 -0.75 4.35 3.97 1s6yA1 LEU 223 HB2 0.01 0.08 0.17 -0.04 1.64 1.86 1s6yA1 LEU 223 HB3 0.02 -0.03 -0.11 -0.04 1.64 1.48 1s6yA1 LEU 223 HG 0.01 0.00 -0.13 -0.04 1.64 1.49 1s6yA1 LEU 223 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 1s6yA1 LEU 223 HD23 0.01 -0.03 -0.10 -0.04 0.89 0.74 1s6yA1 VAL 224 H 0.00 0.67 -0.10 -0.55 8.24 8.27 1s6yA1 VAL 224 HA 0.05 -0.05 0.17 -0.75 4.13 3.55 1s6yA1 VAL 224 HB 0.01 0.06 0.07 -0.04 2.12 2.22 1s6yA1 VAL 224 HG13 0.18 -0.03 -0.21 -0.04 0.97 0.87 1s6yA1 VAL 224 HG23 0.03 0.04 -0.05 -0.04 0.95 0.94 1s6yA1 ALA 225 H -0.05 0.42 -0.31 -0.55 8.40 7.92 1s6yA1 ALA 225 HA 0.03 0.01 0.78 -0.75 4.34 4.40 1s6yA1 ALA 225 HB3 -0.08 -0.02 0.05 -0.04 1.41 1.32 1s6yA1 HIS 226 H 0.08 0.11 0.02 -0.55 8.41 8.07 1s6yA1 HIS 226 HA 0.02 -0.13 0.26 -0.75 4.63 4.03 1s6yA1 HIS 226 HB2 0.02 0.37 -0.05 -0.04 3.26 3.55 1s6yA1 HIS 226 HB3 0.01 -0.15 0.15 -0.04 3.20 3.17 1s6yA1 HIS 226 HD2 0.02 -0.13 -0.06 -0.04 6.97 6.75 1s6yA1 HIS 226 HE1 0.01 -0.12 0.04 -0.04 7.75 7.63 1s6yA1 PRO 227 HA 0.05 0.13 0.26 -0.51 4.44 4.36 1s6yA1 PRO 227 HB2 0.03 -0.04 0.12 -0.04 2.28 2.34 1s6yA1 PRO 227 HB3 0.03 0.04 0.06 -0.04 2.02 2.11 1s6yA1 PRO 227 HG2 0.04 -0.03 0.15 -0.04 2.03 2.15 1s6yA1 PRO 227 HG3 0.05 0.15 -0.01 -0.04 2.03 2.18 1s6yA1 PRO 227 HD2 0.06 -0.01 0.23 -0.04 3.68 3.91 1s6yA1 PRO 227 HD3 0.07 0.39 0.03 -0.04 3.65 4.10 1s6yA1 LEU 240 HA -0.13 -0.02 0.17 -0.75 4.35 3.62 1s6yA1 LEU 240 HB2 -0.08 -0.06 0.18 -0.04 1.64 1.65 1s6yA1 LEU 240 HB3 -0.08 0.02 0.07 -0.04 1.64 1.61 1s6yA1 LEU 240 HG -0.09 -0.00 -0.03 -0.04 1.64 1.48 1s6yA1 LEU 240 HD13 -0.19 -0.01 -0.05 -0.04 0.93 0.64 1s6yA1 LEU 240 HD23 -0.11 0.01 -0.17 -0.04 0.89 0.58 1s6yA1 GLY 241 H -0.10 0.14 0.24 -0.55 8.43 8.16 1s6yA1 GLY 241 HA2 -0.06 0.02 0.36 -0.51 4.01 3.82 1s6yA1 GLY 241 HA3 -0.16 0.03 0.36 -0.51 4.01 3.73 1s6yA1 TRP 242 H 0.01 0.04 -0.29 -0.55 7.97 7.19 1s6yA1 TRP 242 HA 0.09 0.08 0.43 -0.75 4.62 4.46 1s6yA1 TRP 242 HB2 0.03 -0.02 -0.12 -0.04 3.23 3.09 1s6yA1 TRP 242 HB3 0.12 -0.01 -0.10 -0.04 3.23 3.20 1s6yA1 TRP 242 HD1 0.03 -0.02 -0.13 -0.04 7.22 7.07 1s6yA1 TRP 242 HE1 0.08 0.07 -0.13 -0.04 10.20 10.17 1s6yA1 TRP 242 HE3 0.26 -0.07 -0.01 -0.04 7.59 7.72 1s6yA1 TRP 242 HZ2 0.19 0.07 -0.19 -0.04 7.44 7.47 1s6yA1 TRP 242 HZ3 0.34 -0.02 -0.16 -0.04 7.13 7.26 1s6yA1 TRP 242 HH2 0.38 -0.10 -0.41 -0.04 7.19 7.03 1s6yA1 GLU 243 H 0.41 0.13 0.14 -0.55 8.60 8.74 1s6yA1 GLU 243 HA 0.13 0.20 0.68 -0.75 4.29 4.55 1s6yA1 GLU 243 HB2 0.23 -0.02 0.22 -0.04 2.09 2.48 1s6yA1 GLU 243 HB3 0.13 -0.13 0.08 -0.04 1.99 2.03 1s6yA1 GLU 243 HG2 0.10 0.09 0.10 -0.04 2.34 2.59 1s6yA1 GLU 243 HG3 0.06 0.01 0.08 -0.04 2.34 2.45 1s6yA1 PRO 244 HA -0.03 0.13 0.34 -0.51 4.44 4.37 1s6yA1 PRO 244 HB2 0.01 -0.04 0.04 -0.04 2.28 2.25 1s6yA1 PRO 244 HB3 -0.22 0.23 0.09 -0.04 2.02 2.08 1s6yA1 PRO 244 HG2 0.09 0.01 0.08 -0.04 2.03 2.17 1s6yA1 PRO 244 HG3 0.01 0.13 0.03 -0.04 2.03 2.16 1s6yA1 PRO 244 HD2 0.08 0.01 0.23 -0.04 3.68 3.96 1s6yA1 PRO 244 HD3 0.09 0.38 0.32 -0.04 3.65 4.39 1s6yA1 ASP 245 H 0.05 0.13 -0.17 -0.55 8.40 7.86 1s6yA1 ASP 245 HA -0.01 0.13 0.44 -0.75 4.63 4.44 1s6yA1 ASP 245 HB2 0.05 -0.02 0.04 -0.04 2.71 2.74 1s6yA1 ASP 245 HB3 0.03 0.04 -0.01 -0.04 2.70 2.71 1s6yA1 PHE 246 H 0.17 0.11 -0.24 -0.55 8.34 7.83 1s6yA1 PHE 246 HA -0.09 0.09 0.65 -0.75 4.62 4.51 1s6yA1 PHE 246 HB2 -0.03 -0.03 0.12 -0.04 3.15 3.16 1s6yA1 PHE 246 HB3 0.00 0.12 0.17 -0.04 3.06 3.31 1s6yA1 PHE 246 HD2 -0.10 -0.02 0.01 -0.04 7.28 7.13 1s6yA1 PHE 246 HE2 -0.52 0.01 -0.03 -0.04 7.38 6.80 1s6yA1 PHE 246 HZ -1.40 -0.00 -0.03 -0.04 7.32 5.84 1s6yA1 LEU 247 H -0.05 0.50 -0.12 -0.55 8.37 8.15 1s6yA1 LEU 247 HA -0.69 0.06 0.41 -0.75 4.35 3.37 1s6yA1 LEU 247 HB2 -0.14 -0.03 -0.00 -0.04 1.64 1.42 1s6yA1 LEU 247 HB3 -0.13 0.11 0.08 -0.04 1.64 1.66 1s6yA1 LEU 247 HG -0.24 -0.00 -0.10 -0.04 1.64 1.26 1s6yA1 LEU 247 HD13 -0.62 -0.01 0.05 -0.04 0.93 0.31 1s6yA1 LEU 247 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.77 1s6yA1 LYS 248 H -0.14 0.68 -0.02 -0.55 8.42 8.38 1s6yA1 LYS 248 HA -0.14 0.04 0.45 -0.75 4.32 3.91 1s6yA1 LYS 248 HB2 -0.07 -0.02 0.12 -0.04 1.87 1.86 1s6yA1 LYS 248 HB3 -0.07 -0.05 -0.02 -0.04 1.79 1.61 1s6yA1 LYS 248 HG2 -0.07 -0.04 -0.04 -0.04 1.46 1.27 1s6yA1 LYS 248 HG3 -0.11 0.07 -0.00 -0.04 1.46 1.38 1s6yA1 LYS 248 HD2 -0.06 -0.03 -0.16 -0.04 1.69 1.41 1s6yA1 LYS 248 HD3 -0.02 -0.08 -0.06 -0.04 1.68 1.48 1s6yA1 LYS 248 HE2 -0.01 -0.05 -0.03 -0.04 2.99 2.87 1s6yA1 LYS 248 HE3 -0.10 0.15 -0.00 -0.04 2.99 2.99 1s6yA1 GLY 249 H -0.15 0.40 -0.36 -0.55 8.43 7.78 1s6yA1 GLY 249 HA2 -0.10 -0.01 0.54 -0.51 4.01 3.93 1s6yA1 GLY 249 HA3 -0.11 0.02 0.34 -0.51 4.01 3.75 1s6yA1 LEU 250 H -0.43 0.49 -0.24 -0.55 8.37 7.64 1s6yA1 LEU 250 HA -0.32 -0.05 0.42 -0.75 4.35 3.65 1s6yA1 LEU 250 HB2 -1.00 0.17 0.15 -0.04 1.64 0.92 1s6yA1 LEU 250 HB3 -0.56 0.15 0.13 -0.04 1.64 1.32 1s6yA1 LEU 250 HG -0.41 -0.09 -0.03 -0.04 1.64 1.07 1s6yA1 LEU 250 HD13 -0.45 -0.03 -0.04 -0.04 0.93 0.37 1s6yA1 LEU 250 HD23 -0.57 0.04 -0.05 -0.04 0.89 0.27 1s6yA1 LYS 251 H -0.26 0.44 -0.14 -0.55 8.42 7.90 1s6yA1 LYS 251 HA -0.17 0.01 0.27 -0.75 4.32 3.67 1s6yA1 LYS 251 HB2 -0.16 0.12 -0.09 -0.04 1.87 1.70 1s6yA1 LYS 251 HB3 -0.13 -0.11 0.15 -0.04 1.79 1.66 1s6yA1 LYS 251 HG2 -0.11 -0.02 0.01 -0.04 1.46 1.30 1s6yA1 LYS 251 HG3 -0.14 0.17 -0.42 -0.04 1.46 1.02 1s6yA1 LYS 251 HD2 -0.10 0.00 -0.05 -0.04 1.69 1.50 1s6yA1 LYS 251 HD3 -0.09 -0.09 -0.00 -0.04 1.68 1.47 1s6yA1 LYS 251 HE2 -0.06 -0.08 0.02 -0.04 2.99 2.83 1s6yA1 LYS 251 HE3 -0.06 -0.08 0.02 -0.04 2.99 2.83 1s6yA1 VAL 252 H -0.27 0.13 -0.58 -0.55 8.24 6.97 1s6yA1 VAL 252 HA -0.18 0.22 0.77 -0.75 4.13 4.19 1s6yA1 VAL 252 HB -0.12 -0.02 -0.13 -0.04 2.12 1.81 1s6yA1 VAL 252 HG13 -0.25 0.05 -0.09 -0.04 0.97 0.64 1s6yA1 VAL 252 HG23 -0.29 -0.01 -0.25 -0.04 0.95 0.36 1s6yA1 LEU 253 H -0.04 0.53 0.15 -0.55 8.37 8.46 1s6yA1 LEU 253 HA -0.10 0.20 0.63 -0.75 4.35 4.32 1s6yA1 LEU 253 HB2 -0.06 -0.02 -0.02 -0.04 1.64 1.50 1s6yA1 LEU 253 HB3 -0.00 -0.13 0.20 -0.04 1.64 1.66 1s6yA1 LEU 253 HG 0.07 0.17 -0.16 -0.04 1.64 1.68 1s6yA1 LEU 253 HD13 0.00 0.00 -0.08 -0.04 0.93 0.81 1s6yA1 LEU 253 HD23 0.00 -0.02 -0.10 -0.04 0.89 0.73 1s6yA1 PRO 254 HA -0.02 0.06 0.66 -0.51 4.44 4.63 1s6yA1 PRO 254 HB2 0.26 0.10 -0.07 -0.04 2.28 2.53 1s6yA1 PRO 254 HB3 0.03 -0.05 0.08 -0.04 2.02 2.04 1s6yA1 PRO 254 HG2 -1.36 0.01 0.01 -0.04 2.03 0.65 1s6yA1 PRO 254 HG3 -0.37 0.02 0.01 -0.04 2.03 1.64 1s6yA1 PRO 254 HD2 -0.30 0.08 0.18 -0.04 3.68 3.59 1s6yA1 PRO 254 HD3 -0.32 0.43 0.35 -0.04 3.65 4.07 1s6yA1 CYS 255 H 0.47 0.14 0.18 -0.55 8.50 8.74 1s6yA1 CYS 255 HA 0.18 0.23 0.69 -0.75 4.58 4.93 1s6yA1 CYS 255 HB2 0.11 -0.05 0.08 -0.04 2.97 3.08 1s6yA1 CYS 255 HB3 0.08 0.40 0.09 -0.04 2.97 3.51 1s6yA1 PRO 256 HA 0.04 0.21 0.45 -0.51 4.44 4.63 1s6yA1 PRO 256 HB2 -0.30 -0.07 0.02 -0.04 2.28 1.90 1s6yA1 PRO 256 HB3 -0.17 0.08 0.07 -0.04 2.02 1.96 1s6yA1 PRO 256 HG2 -0.02 0.02 0.07 -0.04 2.03 2.06 1s6yA1 PRO 256 HG3 0.02 0.15 0.05 -0.04 2.03 2.21 1s6yA1 PRO 256 HD2 0.10 0.00 0.17 -0.04 3.68 3.90 1s6yA1 PRO 256 HD3 0.11 0.25 0.17 -0.04 3.65 4.13 1s6yA1 TYR 257 H 0.13 0.13 -0.24 -0.55 8.29 7.76 1s6yA1 TYR 257 HA 0.20 0.06 0.45 -0.75 4.56 4.52 1s6yA1 TYR 257 HB2 -0.09 0.05 0.00 -0.04 3.06 2.99 1s6yA1 TYR 257 HB3 0.10 0.10 0.07 -0.04 2.98 3.22 1s6yA1 TYR 257 HD2 -0.03 0.00 0.01 -0.04 7.15 7.09 1s6yA1 TYR 257 HE2 -0.21 -0.05 -0.01 -0.04 6.85 6.54 1s6yA1 HIS 258 H 0.11 0.36 -0.44 -0.55 8.41 7.88 1s6yA1 HIS 258 HA 0.25 0.05 0.49 -0.75 4.63 4.67 1s6yA1 HIS 258 HB2 0.38 0.28 0.06 -0.04 3.26 3.94 1s6yA1 HIS 258 HB3 0.33 -0.05 0.08 -0.04 3.20 3.52 1s6yA1 HIS 258 HD2 -0.11 -0.04 0.01 -0.04 6.97 6.79 1s6yA1 HIS 258 HE1 -1.16 0.26 -0.25 -0.04 7.75 6.56 1s6yA1 ARG 259 H 0.11 0.45 -0.46 -0.55 8.46 8.01 1s6yA1 ARG 259 HA 0.10 0.01 0.46 -0.75 4.34 4.16 1s6yA1 ARG 259 HB2 -0.42 0.07 0.02 -0.04 1.90 1.54 1s6yA1 ARG 259 HB3 -0.35 0.00 0.01 -0.04 1.80 1.43 1s6yA1 ARG 259 HG2 -0.68 0.01 -0.01 -0.04 1.67 0.94 1s6yA1 ARG 259 HG3 -0.13 0.00 0.02 -0.04 1.67 1.53 1s6yA1 ARG 259 HD2 -0.38 -0.06 0.01 -0.04 3.22 2.75 1s6yA1 ARG 259 HD3 -0.40 0.19 0.03 -0.04 3.22 3.00 1s6yA1 TYR 260 H -0.11 0.39 -0.25 -0.55 8.29 7.77 1s6yA1 TYR 260 HA -0.20 0.15 0.47 -0.75 4.56 4.23 1s6yA1 TYR 260 HB2 -0.56 0.12 0.08 -0.04 3.06 2.66 1s6yA1 TYR 260 HB3 -0.53 -0.04 0.02 -0.04 2.98 2.38 1s6yA1 TYR 260 HD2 -0.05 0.15 0.07 -0.04 7.15 7.27 1s6yA1 TYR 260 HE2 -0.15 -0.02 -0.05 -0.04 6.85 6.59 1s6yA1 TYR 261 H 0.03 0.18 -0.37 -0.55 8.29 7.58 1s6yA1 TYR 261 HA 0.02 0.17 0.64 -0.75 4.56 4.64 1s6yA1 TYR 261 HB2 -0.35 0.05 0.09 -0.04 3.06 2.81 1s6yA1 TYR 261 HB3 -0.16 -0.00 0.03 -0.04 2.98 2.81 1s6yA1 TYR 261 HD2 0.02 0.05 -0.01 -0.04 7.15 7.16 1s6yA1 TYR 261 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 1s6yA1 PHE 262 H 0.20 0.60 0.16 -0.55 8.34 8.75 1s6yA1 PHE 262 HA 0.11 0.17 0.83 -0.75 4.62 4.98 1s6yA1 PHE 262 HB2 0.61 0.07 0.01 -0.04 3.15 3.81 1s6yA1 PHE 262 HB3 0.17 -0.05 0.12 -0.04 3.06 3.26 1s6yA1 PHE 262 HD2 0.21 0.05 -0.06 -0.04 7.28 7.43 1s6yA1 PHE 262 HE2 0.16 -0.01 -0.02 -0.04 7.38 7.47 1s6yA1 PHE 262 HZ 0.17 -0.03 -0.01 -0.04 7.32 7.41 1s6yA1 GLN 263 H 0.11 0.29 -0.23 -0.55 8.47 8.09 1s6yA1 GLN 263 HA 0.03 0.07 0.65 -0.75 4.36 4.36 1s6yA1 GLN 263 HB2 -0.17 0.07 0.22 -0.04 2.15 2.24 1s6yA1 GLN 263 HB3 -0.13 -0.10 0.19 -0.04 2.02 1.95 1s6yA1 GLN 263 HG2 0.01 0.05 -0.04 -0.04 2.40 2.39 1s6yA1 GLN 263 HG3 0.09 -0.11 -0.36 -0.04 2.39 1.97 1s6yA1 GLN 263 HE21 -0.78 0.26 -0.33 -0.04 6.97 6.08 1s6yA1 GLN 263 HE22 -0.21 -0.16 -0.07 -0.04 7.69 7.21 1s6yA1 THR 264 H 0.03 0.15 -0.18 -0.55 8.28 7.73 1s6yA1 THR 264 HA -0.06 0.15 0.20 -0.75 4.39 3.93 1s6yA1 THR 264 HB 0.01 -0.09 0.06 -0.04 4.32 4.26 1s6yA1 THR 264 HG23 -0.02 0.01 0.07 -0.04 1.22 1.24 1s6yA1 ASP 265 H -0.01 0.03 -0.09 -0.55 8.40 7.78 1s6yA1 ASP 265 HA -0.01 0.11 0.49 -0.75 4.63 4.47 1s6yA1 ASP 265 HB2 -0.02 0.01 -0.01 -0.04 2.71 2.64 1s6yA1 ASP 265 HB3 -0.01 0.02 0.08 -0.04 2.70 2.75 1s6yA1 LYS 266 H -0.06 0.12 -0.32 -0.55 8.42 7.61 1s6yA1 LYS 266 HA -0.06 0.01 0.29 -0.75 4.32 3.80 1s6yA1 LYS 266 HB2 -0.09 -0.05 0.06 -0.04 1.87 1.75 1s6yA1 LYS 266 HB3 -0.13 0.28 0.13 -0.04 1.79 2.03 1s6yA1 LYS 266 HG2 -0.14 -0.05 0.08 -0.04 1.46 1.30 1s6yA1 LYS 266 HG3 -0.11 -0.05 0.06 -0.04 1.46 1.31 1s6yA1 LYS 266 HD2 -0.19 0.00 0.05 -0.04 1.69 1.51 1s6yA1 LYS 266 HD3 -0.25 0.04 0.04 -0.04 1.68 1.46 1s6yA1 LYS 266 HE2 -0.19 -0.07 -0.01 -0.04 2.99 2.68 1s6yA1 LYS 266 HE3 -0.16 -0.05 -0.00 -0.04 2.99 2.74 1s6yA1 LEU 268 HA 0.02 -0.14 0.31 -0.75 4.35 3.79 1s6yA1 LEU 268 HB2 0.01 0.05 0.09 -0.04 1.64 1.75 1s6yA1 LEU 268 HB3 -0.00 0.07 0.09 -0.04 1.64 1.75 1s6yA1 LEU 268 HG 0.01 -0.07 -0.22 -0.04 1.64 1.32 1s6yA1 LEU 268 HD13 0.02 -0.05 -0.27 -0.04 0.93 0.59 1s6yA1 LEU 268 HD23 0.01 0.01 -0.08 -0.04 0.89 0.80 1s6yA1 ALA 269 H -0.02 0.62 -0.65 -0.55 8.40 7.80 1s6yA1 ALA 269 HA -0.01 -0.00 0.54 -0.75 4.34 4.11 1s6yA1 ALA 269 HB3 -0.03 0.03 0.10 -0.04 1.41 1.47 1s6yA1 GLU 270 H -0.04 0.56 0.33 -0.55 8.60 8.90 1s6yA1 GLU 270 HA -0.03 0.04 0.45 -0.75 4.29 3.99 1s6yA1 GLU 270 HB2 -0.05 0.04 0.05 -0.04 2.09 2.08 1s6yA1 GLU 270 HB3 -0.04 -0.06 -0.03 -0.04 1.99 1.82 1s6yA1 GLU 270 HG2 -0.05 -0.06 0.05 -0.04 2.34 2.24 1s6yA1 GLU 270 HG3 -0.07 0.24 0.11 -0.04 2.34 2.58 1s6yA1 GLU 271 H 0.00 0.21 -0.19 -0.55 8.60 8.08 1s6yA1 GLU 271 HA 0.01 -0.04 0.45 -0.75 4.29 3.96 1s6yA1 GLU 271 HB2 0.02 0.17 0.17 -0.04 2.09 2.41 1s6yA1 GLU 271 HB3 0.02 0.05 0.08 -0.04 1.99 2.10 1s6yA1 GLU 271 HG2 0.05 -0.05 0.11 -0.04 2.34 2.41 1s6yA1 GLU 271 HG3 0.05 -0.06 0.04 -0.04 2.34 2.33 1s6yA1 LEU 272 H 0.00 0.63 -0.08 -0.55 8.37 8.37 1s6yA1 LEU 272 HA 0.00 0.02 0.38 -0.75 4.35 3.99 1s6yA1 LEU 272 HB2 -0.01 0.09 0.17 -0.04 1.64 1.85 1s6yA1 LEU 272 HB3 -0.00 -0.04 -0.02 -0.04 1.64 1.53 1s6yA1 LEU 272 HG 0.01 0.08 0.10 -0.04 1.64 1.78 1s6yA1 LEU 272 HD13 -0.00 -0.02 -0.09 -0.04 0.93 0.78 1s6yA1 LEU 272 HD23 0.00 -0.00 0.01 -0.04 0.89 0.86 1s6yA1 GLU 273 H -0.01 0.49 -0.25 -0.55 8.60 8.29 1s6yA1 GLU 273 HA -0.01 0.02 0.41 -0.75 4.29 3.95 1s6yA1 GLU 273 HB2 -0.01 0.31 0.21 -0.04 2.09 2.55 1s6yA1 GLU 273 HB3 -0.01 0.08 0.17 -0.04 1.99 2.18 1s6yA1 GLU 273 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.28 1s6yA1 GLU 273 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.29 1s6yA1 ALA 274 H -0.00 0.67 -0.05 -0.55 8.40 8.47 1s6yA1 ALA 274 HA -0.00 -0.10 0.42 -0.75 4.34 3.90 1s6yA1 ALA 274 HB3 0.00 0.07 0.13 -0.04 1.41 1.56 1s6yA1 ALA 275 H 0.00 0.76 -0.12 -0.55 8.40 8.50 1s6yA1 ALA 275 HA 0.00 -0.20 0.21 -0.75 4.34 3.60 1s6yA1 ALA 275 HB3 0.00 0.04 0.07 -0.04 1.41 1.48 1s6yA1 LYS 276 H -0.00 0.36 -0.63 -0.55 8.42 7.59 1s6yA1 LYS 276 HA -0.00 0.10 0.69 -0.75 4.32 4.35 1s6yA1 LYS 276 HB2 -0.01 0.10 0.12 -0.04 1.87 2.04 1s6yA1 LYS 276 HB3 -0.01 -0.09 0.13 -0.04 1.79 1.78 1s6yA1 LYS 276 HG2 -0.01 -0.06 -0.05 -0.04 1.46 1.31 1s6yA1 LYS 276 HG3 -0.00 -0.00 -0.14 -0.04 1.46 1.27 1s6yA1 LYS 276 HD2 -0.01 0.03 -0.07 -0.04 1.69 1.61 1s6yA1 LYS 276 HD3 -0.01 -0.08 -0.01 -0.04 1.68 1.54 1s6yA1 LYS 276 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.87 1s6yA1 LYS 276 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.96 1s6yA1 THR 277 H -0.00 0.30 -0.24 -0.55 8.28 7.79 1s6yA1 THR 277 HA -0.00 0.16 0.90 -0.75 4.39 4.69 1s6yA1 THR 277 HB -0.01 -0.04 0.08 -0.04 4.32 4.32 1s6yA1 THR 277 HG23 -0.01 0.02 -0.13 -0.04 1.22 1.06 1s6yA1 LYS 278 H -0.00 0.12 0.20 -0.55 8.42 8.18 1s6yA1 LYS 278 HA -0.00 0.02 0.37 -0.75 4.32 3.96 1s6yA1 LYS 278 HB2 -0.00 0.14 0.11 -0.04 1.87 2.07 1s6yA1 LYS 278 HB3 -0.00 -0.05 0.06 -0.04 1.79 1.76 1s6yA1 LYS 278 HG2 -0.00 -0.01 0.06 -0.04 1.46 1.46 1s6yA1 LYS 278 HG3 -0.00 -0.03 0.12 -0.04 1.46 1.50 1s6yA1 LYS 278 HD2 -0.00 0.01 0.03 -0.04 1.69 1.69 1s6yA1 LYS 278 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 1s6yA1 LYS 278 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1s6yA1 LYS 278 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1s6yA1 GLY 279 H 0.00 0.56 -0.13 -0.55 8.43 8.32 1s6yA1 GLY 279 HA2 0.00 0.07 0.25 -0.51 4.01 3.83 1s6yA1 GLY 279 HA3 0.01 0.08 0.67 -0.51 4.01 4.26 1s6yA1 THR 280 H 0.01 0.12 0.07 -0.55 8.28 7.92 1s6yA1 THR 280 HA 0.01 0.19 0.46 -0.75 4.39 4.30 1s6yA1 THR 280 HB 0.02 -0.04 0.17 -0.04 4.32 4.43 1s6yA1 THR 280 HG23 0.01 0.07 0.02 -0.04 1.22 1.28 1s6yA1 ARG 281 H 0.02 0.22 0.15 -0.55 8.46 8.29 1s6yA1 ARG 281 HA 0.02 0.17 0.31 -0.75 4.34 4.08 1s6yA1 ARG 281 HB2 0.03 0.08 0.14 -0.04 1.90 2.12 1s6yA1 ARG 281 HB3 0.04 -0.04 0.11 -0.04 1.80 1.86 1s6yA1 ARG 281 HG2 0.05 0.03 0.01 -0.04 1.67 1.71 1s6yA1 ARG 281 HG3 0.05 -0.03 -0.10 -0.04 1.67 1.54 1s6yA1 ARG 281 HD2 0.03 -0.04 0.08 -0.04 3.22 3.25 1s6yA1 ARG 281 HD3 0.03 0.06 0.01 -0.04 3.22 3.28 1s6yA1 ALA 282 H 0.03 0.10 -0.18 -0.55 8.40 7.80 1s6yA1 ALA 282 HA 0.03 0.08 0.39 -0.75 4.34 4.09 1s6yA1 ALA 282 HB3 0.03 0.04 -0.03 -0.04 1.41 1.41 1s6yA1 GLU 283 H 0.02 0.09 -0.39 -0.55 8.60 7.78 1s6yA1 GLU 283 HA 0.02 0.06 0.56 -0.75 4.29 4.17 1s6yA1 GLU 283 HB2 0.01 0.05 0.07 -0.04 2.09 2.18 1s6yA1 GLU 283 HB3 0.01 0.11 0.05 -0.04 1.99 2.12 1s6yA1 GLU 283 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 1s6yA1 GLU 283 HG3 0.02 -0.14 -0.01 -0.04 2.34 2.17 1s6yA1 VAL 284 H 0.01 0.55 -0.18 -0.55 8.24 8.07 1s6yA1 VAL 284 HA 0.01 0.11 0.57 -0.75 4.13 4.05 1s6yA1 VAL 284 HB 0.01 0.03 0.08 -0.04 2.12 2.21 1s6yA1 VAL 284 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.79 1s6yA1 VAL 284 HG23 0.01 0.03 -0.16 -0.04 0.95 0.78 1s6yA1 VAL 285 H 0.02 0.76 -0.01 -0.55 8.24 8.46 1s6yA1 VAL 285 HA 0.01 0.05 0.44 -0.75 4.13 3.87 1s6yA1 VAL 285 HB 0.03 0.00 0.14 -0.04 2.12 2.26 1s6yA1 VAL 285 HG13 0.03 -0.02 -0.10 -0.04 0.97 0.83 1s6yA1 VAL 285 HG23 0.05 0.04 0.02 -0.04 0.95 1.01 1s6yA1 GLN 286 H 0.02 0.33 -0.50 -0.55 8.47 7.78 1s6yA1 GLN 286 HA 0.03 -0.03 0.47 -0.75 4.36 4.08 1s6yA1 GLN 286 HB2 0.02 0.21 0.23 -0.04 2.15 2.57 1s6yA1 GLN 286 HB3 0.02 0.10 0.07 -0.04 2.02 2.16 1s6yA1 GLN 286 HG2 0.04 -0.02 0.01 -0.04 2.40 2.39 1s6yA1 GLN 286 HG3 0.04 -0.10 0.04 -0.04 2.39 2.33 1s6yA1 GLN 286 HE21 0.02 0.00 -0.07 -0.04 6.97 6.88 1s6yA1 GLN 286 HE22 0.03 0.05 -0.13 -0.04 7.69 7.59 1s6yA1 GLN 287 H 0.01 0.49 -0.05 -0.55 8.47 8.37 1s6yA1 GLN 287 HA 0.01 -0.01 0.47 -0.75 4.36 4.07 1s6yA1 GLN 287 HB2 -0.00 0.17 0.22 -0.04 2.15 2.49 1s6yA1 GLN 287 HB3 -0.01 -0.03 0.01 -0.04 2.02 1.96 1s6yA1 GLN 287 HG2 0.00 -0.07 0.09 -0.04 2.40 2.38 1s6yA1 GLN 287 HG3 0.00 0.13 0.15 -0.04 2.39 2.63 1s6yA1 GLN 287 HE21 -0.00 0.02 0.03 -0.04 6.97 6.98 1s6yA1 GLN 287 HE22 0.00 -0.05 0.03 -0.04 7.69 7.63 1s6yA1 LEU 288 H -0.01 0.48 -0.23 -0.55 8.37 8.06 1s6yA1 LEU 288 HA -0.05 0.06 0.32 -0.75 4.35 3.92 1s6yA1 LEU 288 HB2 -0.02 0.05 0.07 -0.04 1.64 1.70 1s6yA1 LEU 288 HB3 -0.04 0.04 0.07 -0.04 1.64 1.66 1s6yA1 LEU 288 HG -0.08 0.02 -0.03 -0.04 1.64 1.51 1s6yA1 LEU 288 HD13 -0.03 -0.01 -0.00 -0.04 0.93 0.85 1s6yA1 LEU 288 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.72 1s6yA1 GLU 289 H -0.04 0.53 -0.18 -0.55 8.60 8.36 1s6yA1 GLU 289 HA -0.25 0.01 0.39 -0.75 4.29 3.68 1s6yA1 GLU 289 HB2 -0.02 0.29 0.22 -0.04 2.09 2.54 1s6yA1 GLU 289 HB3 0.09 -0.01 0.07 -0.04 1.99 2.10 1s6yA1 GLU 289 HG2 0.18 -0.04 0.04 -0.04 2.34 2.48 1s6yA1 GLU 289 HG3 -0.31 -0.01 0.09 -0.04 2.34 2.07 1s6yA1 LYS 290 H 0.02 0.61 -0.15 -0.55 8.42 8.34 1s6yA1 LYS 290 HA 0.20 -0.04 0.52 -0.75 4.32 4.24 1s6yA1 LYS 290 HB2 0.03 0.16 0.20 -0.04 1.87 2.22 1s6yA1 LYS 290 HB3 0.04 -0.05 0.04 -0.04 1.79 1.78 1s6yA1 LYS 290 HG2 0.08 -0.07 0.07 -0.04 1.46 1.49 1s6yA1 LYS 290 HG3 0.08 0.03 0.06 -0.04 1.46 1.60 1s6yA1 LYS 290 HD2 0.03 0.00 0.01 -0.04 1.69 1.69 1s6yA1 LYS 290 HD3 0.03 -0.05 0.01 -0.04 1.68 1.63 1s6yA1 LYS 290 HE2 0.03 -0.08 -0.06 -0.04 2.99 2.84 1s6yA1 LYS 290 HE3 0.03 0.16 -0.24 -0.04 2.99 2.89 1s6yA1 GLU 291 H -0.03 0.56 -0.14 -0.55 8.60 8.45 1s6yA1 GLU 291 HA -0.04 0.01 0.69 -0.75 4.29 4.20 1s6yA1 GLU 291 HB2 -0.05 -0.04 0.16 -0.04 2.09 2.13 1s6yA1 GLU 291 HB3 -0.03 -0.04 0.10 -0.04 1.99 1.99 1s6yA1 GLU 291 HG2 -0.05 0.20 0.17 -0.04 2.34 2.62 1s6yA1 GLU 291 HG3 -0.06 -0.02 0.18 -0.04 2.34 2.39 1s6yA1 LEU 292 H -0.13 0.07 -0.20 -0.55 8.37 7.57 1s6yA1 LEU 292 HA -0.36 0.09 0.70 -0.75 4.35 4.02 1s6yA1 LEU 292 HB2 -0.27 0.34 -0.35 -0.04 1.64 1.32 1s6yA1 LEU 292 HB3 -0.48 0.06 0.00 -0.04 1.64 1.18 1s6yA1 LEU 292 HG -0.72 -0.04 -0.07 -0.04 1.64 0.77 1s6yA1 LEU 292 HD13 -0.26 -0.00 0.04 -0.04 0.93 0.67 1s6yA1 LEU 292 HD23 -0.27 -0.02 -0.09 -0.04 0.89 0.48 1s6yA1 PHE 293 H -0.27 0.54 0.21 -0.55 8.34 8.27 1s6yA1 PHE 293 HA 0.05 0.13 0.74 -0.75 4.62 4.79 1s6yA1 PHE 293 HB2 -0.02 0.07 0.20 -0.04 3.15 3.36 1s6yA1 PHE 293 HB3 0.04 -0.02 0.04 -0.04 3.06 3.08 1s6yA1 PHE 293 HD2 0.12 0.02 0.05 -0.04 7.28 7.43 1s6yA1 PHE 293 HE2 0.05 0.01 -0.05 -0.04 7.38 7.35 1s6yA1 PHE 293 HZ 0.03 0.01 0.04 -0.04 7.32 7.35 1s6yA1 GLU 294 H 0.02 0.18 0.10 -0.55 8.60 8.35 1s6yA1 GLU 294 HA 0.04 0.10 0.54 -0.75 4.29 4.21 1s6yA1 GLU 294 HB2 0.01 0.14 0.21 -0.04 2.09 2.41 1s6yA1 GLU 294 HB3 -0.03 0.02 -0.05 -0.04 1.99 1.89 1s6yA1 GLU 294 HG2 -0.00 -0.00 0.01 -0.04 2.34 2.31 1s6yA1 GLU 294 HG3 0.00 0.02 0.07 -0.04 2.34 2.39 1s6yA1 LEU 295 H -0.19 -0.03 -0.48 -0.55 8.37 7.13 1s6yA1 LEU 295 HA -0.06 0.10 0.60 -0.75 4.35 4.24 1s6yA1 LEU 295 HB2 -0.39 0.13 0.15 -0.04 1.64 1.49 1s6yA1 LEU 295 HB3 -0.16 0.04 -0.00 -0.04 1.64 1.47 1s6yA1 LEU 295 HG -0.08 -0.01 0.02 -0.04 1.64 1.53 1s6yA1 LEU 295 HD13 -0.11 -0.01 -0.30 -0.04 0.93 0.47 1s6yA1 LEU 295 HD23 -0.13 0.01 0.06 -0.04 0.89 0.79 1s6yA1 TYR 296 H -0.20 0.20 -0.32 -0.55 8.29 7.42 1s6yA1 TYR 296 HA 0.01 0.12 0.41 -0.75 4.56 4.34 1s6yA1 TYR 296 HB2 0.10 0.03 0.08 -0.04 3.06 3.23 1s6yA1 TYR 296 HB3 0.05 -0.02 0.06 -0.04 2.98 3.03 1s6yA1 TYR 296 HD2 0.05 -0.04 -0.01 -0.04 7.15 7.11 1s6yA1 TYR 296 HE2 -0.21 -0.06 -0.05 -0.04 6.85 6.50 1s6yA1 LYS 297 H 0.07 0.12 -0.87 -0.55 8.42 7.19 1s6yA1 LYS 297 HA 0.07 0.02 0.43 -0.75 4.32 4.10 1s6yA1 LYS 297 HB2 0.04 0.25 0.08 -0.04 1.87 2.20 1s6yA1 LYS 297 HB3 0.03 -0.04 -0.06 -0.04 1.79 1.67 1s6yA1 LYS 297 HG2 0.03 -0.07 0.03 -0.04 1.46 1.41 1s6yA1 LYS 297 HG3 0.04 -0.03 0.06 -0.04 1.46 1.49 1s6yA1 LYS 297 HD2 0.09 0.10 -0.04 -0.04 1.69 1.80 1s6yA1 LYS 297 HD3 0.05 -0.05 0.08 -0.04 1.68 1.72 1s6yA1 LYS 297 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.94 1s6yA1 LYS 297 HE3 0.04 -0.03 -0.04 -0.04 2.99 2.91 1s6yA1 ASP 298 H 0.04 0.32 -0.10 -0.55 8.40 8.11 1s6yA1 ASP 298 HA 0.03 0.14 0.32 -0.75 4.63 4.37 1s6yA1 ASP 298 HB2 0.02 -0.09 -0.22 -0.04 2.71 2.38 1s6yA1 ASP 298 HB3 0.01 -0.05 -0.13 -0.04 2.70 2.50 1s6yA1 PRO 299 HA 0.02 0.09 -0.02 -0.51 4.44 4.02 1s6yA1 PRO 299 HB2 0.01 0.03 0.14 -0.04 2.28 2.42 1s6yA1 PRO 299 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 1s6yA1 PRO 299 HG2 0.01 0.01 0.02 -0.04 2.03 2.03 1s6yA1 PRO 299 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 1s6yA1 PRO 299 HD2 0.01 0.08 -0.04 -0.04 3.68 3.69 1s6yA1 PRO 299 HD3 0.01 0.14 0.15 -0.04 3.65 3.90 1s6yA1 ARG 314 HA 0.03 -0.02 0.13 -0.75 4.34 3.73 1s6yA1 ARG 314 HB2 0.04 0.10 0.16 -0.04 1.90 2.17 1s6yA1 ARG 314 HB3 0.04 -0.07 0.12 -0.04 1.80 1.85 1s6yA1 ARG 314 HG2 0.01 0.00 0.06 -0.04 1.67 1.71 1s6yA1 ARG 314 HG3 0.02 0.00 0.07 -0.04 1.67 1.72 1s6yA1 ARG 314 HD2 -0.00 0.02 0.04 -0.04 3.22 3.23 1s6yA1 ARG 314 HD3 0.00 -0.03 0.05 -0.04 3.22 3.20 1s6yA1 GLY 315 H 0.08 0.11 0.11 -0.55 8.43 8.19 1s6yA1 GLY 315 HA2 0.21 0.12 0.68 -0.51 4.01 4.51 1s6yA1 GLY 315 HA3 0.11 0.02 0.31 -0.51 4.01 3.94 1s6yA1 GLY 316 H 0.15 0.13 -0.03 -0.55 8.43 8.14 1s6yA1 GLY 316 HA2 0.13 0.00 0.33 -0.51 4.01 3.96 1s6yA1 GLY 316 HA3 0.20 0.21 0.67 -0.51 4.01 4.58 1s6yA1 ALA 317 H 0.19 0.36 -0.18 -0.55 8.40 8.22 1s6yA1 ALA 317 HA 0.15 0.02 0.35 -0.75 4.34 4.10 1s6yA1 ALA 317 HB3 -0.11 0.05 0.03 -0.04 1.41 1.33 1s6yA1 TYR 318 H 0.22 0.19 0.04 -0.55 8.29 8.19 1s6yA1 TYR 318 HA 0.01 0.24 0.71 -0.75 4.56 4.77 1s6yA1 TYR 318 HB2 -0.06 0.02 0.13 -0.04 3.06 3.11 1s6yA1 TYR 318 HB3 -0.05 -0.02 0.21 -0.04 2.98 3.08 1s6yA1 TYR 318 HD2 0.01 -0.15 -0.16 -0.04 7.15 6.81 1s6yA1 TYR 318 HE2 0.02 0.07 0.02 -0.04 6.85 6.92 1s6yA1 TYR 319 H 0.10 0.17 -0.38 -0.55 8.29 7.63 1s6yA1 TYR 319 HA -0.21 0.11 0.22 -0.75 4.56 3.92 1s6yA1 TYR 319 HB2 -0.19 -0.00 0.02 -0.04 3.06 2.85 1s6yA1 TYR 319 HB3 -0.27 0.08 -0.15 -0.04 2.98 2.60 1s6yA1 TYR 319 HD2 -0.54 -0.01 -0.06 -0.04 7.15 6.50 1s6yA1 TYR 319 HE2 -0.08 0.15 0.01 -0.04 6.85 6.89 1s6yA1 SER 320 H 0.12 0.14 -0.13 -0.55 8.46 8.05 1s6yA1 SER 320 HA 0.21 0.09 0.29 -0.75 4.49 4.33 1s6yA1 SER 320 HB2 0.13 0.05 -0.26 -0.04 3.95 3.83 1s6yA1 SER 320 HB3 0.19 0.06 -0.06 -0.04 3.93 4.08 1s6yA1 ASP 321 H 0.01 0.03 -0.44 -0.55 8.40 7.45 1s6yA1 ASP 321 HA 0.01 0.13 0.45 -0.75 4.63 4.47 1s6yA1 ASP 321 HB2 -0.00 -0.01 0.03 -0.04 2.71 2.69 1s6yA1 ASP 321 HB3 0.07 0.15 0.05 -0.04 2.70 2.93 1s6yA1 ALA 322 H -0.07 0.35 -0.17 -0.55 8.40 7.96 1s6yA1 ALA 322 HA -0.06 0.06 0.42 -0.75 4.34 4.01 1s6yA1 ALA 322 HB3 -0.18 0.03 0.08 -0.04 1.41 1.30 1s6yA1 ALA 323 H -0.11 0.26 -0.34 -0.55 8.40 7.67 1s6yA1 ALA 323 HA -0.06 0.07 0.41 -0.75 4.34 4.00 1s6yA1 ALA 323 HB3 0.06 0.02 -0.01 -0.04 1.41 1.44 1s6yA1 CYS 324 H 0.01 0.56 -0.15 -0.55 8.50 8.37 1s6yA1 CYS 324 HA -0.04 0.02 0.39 -0.75 4.58 4.19 1s6yA1 CYS 324 HB2 0.00 0.13 0.14 -0.04 2.97 3.20 1s6yA1 CYS 324 HB3 -0.01 0.03 -0.10 -0.04 2.97 2.85 1s6yA1 SER 325 H -0.03 0.43 -0.22 -0.55 8.46 8.09 1s6yA1 SER 325 HA -0.03 0.05 0.35 -0.75 4.49 4.11 1s6yA1 SER 325 HB2 -0.04 0.07 0.06 -0.04 3.95 4.00 1s6yA1 SER 325 HB3 -0.02 -0.02 -0.05 -0.04 3.93 3.79 1s6yA1 LEU 326 H -0.07 0.44 -0.31 -0.55 8.37 7.88 1s6yA1 LEU 326 HA -0.09 0.01 0.35 -0.75 4.35 3.88 1s6yA1 LEU 326 HB2 -0.08 0.02 0.04 -0.04 1.64 1.58 1s6yA1 LEU 326 HB3 -0.08 0.10 0.11 -0.04 1.64 1.73 1s6yA1 LEU 326 HG -0.14 0.02 -0.33 -0.04 1.64 1.15 1s6yA1 LEU 326 HD13 -0.13 -0.01 -0.08 -0.04 0.93 0.67 1s6yA1 LEU 326 HD23 -0.04 -0.01 -0.13 -0.04 0.89 0.67 1s6yA1 ILE 327 H -0.14 0.55 -0.16 -0.55 8.25 7.95 1s6yA1 ILE 327 HA -0.40 0.04 0.36 -0.75 4.18 3.43 1s6yA1 ILE 327 HB -0.26 0.04 0.07 -0.04 1.89 1.71 1s6yA1 ILE 327 HG12 -0.55 -0.02 -0.06 -0.04 1.49 0.82 1s6yA1 ILE 327 HG13 -0.17 0.12 0.01 -0.04 1.21 1.14 1s6yA1 ILE 327 HG23 -1.04 -0.00 -0.20 -0.04 0.93 -0.35 1s6yA1 ILE 327 HD13 -0.12 -0.04 -0.17 -0.04 0.88 0.51 1s6yA1 SER 328 H -0.11 0.58 -0.20 -0.55 8.46 8.19 1s6yA1 SER 328 HA -0.01 0.06 0.30 -0.75 4.49 4.09 1s6yA1 SER 328 HB2 -0.04 0.05 0.04 -0.04 3.95 3.97 1s6yA1 SER 328 HB3 -0.02 0.04 0.05 -0.04 3.93 3.95 1s6yA1 SER 329 H -0.05 0.52 -0.30 -0.55 8.46 8.08 1s6yA1 SER 329 HA -0.01 -0.05 0.37 -0.75 4.49 4.05 1s6yA1 SER 329 HB2 -0.06 0.11 0.09 -0.04 3.95 4.05 1s6yA1 SER 329 HB3 -0.04 -0.05 -0.04 -0.04 3.93 3.75 1s6yA1 ILE 330 H -0.10 0.61 -0.20 -0.55 8.25 8.02 1s6yA1 ILE 330 HA -0.09 0.12 0.19 -0.75 4.18 3.64 1s6yA1 ILE 330 HB -0.12 0.08 0.14 -0.04 1.89 1.94 1s6yA1 ILE 330 HG12 -0.38 0.07 -0.03 -0.04 1.49 1.12 1s6yA1 ILE 330 HG13 -0.24 0.04 -0.02 -0.04 1.21 0.95 1s6yA1 ILE 330 HG23 -0.26 -0.00 -0.11 -0.04 0.93 0.51 1s6yA1 ILE 330 HD13 -0.81 -0.03 -0.12 -0.04 0.88 -0.13 1s6yA1 TYR 331 H 0.12 0.67 -0.08 -0.55 8.29 8.45 1s6yA1 TYR 331 HA 0.12 0.01 0.36 -0.75 4.56 4.29 1s6yA1 TYR 331 HB2 0.10 -0.04 0.06 -0.04 3.06 3.13 1s6yA1 TYR 331 HB3 -0.02 0.06 0.10 -0.04 2.98 3.08 1s6yA1 TYR 331 HD2 0.08 0.03 -0.03 -0.04 7.15 7.19 1s6yA1 TYR 331 HE2 0.01 0.04 0.02 -0.04 6.85 6.89 1s6yA1 ASN 332 H 0.06 0.50 -0.28 -0.55 8.53 8.27 1s6yA1 ASN 332 HA -0.19 0.13 0.69 -0.75 4.76 4.63 1s6yA1 ASN 332 HB2 0.02 0.07 0.06 -0.04 2.88 2.99 1s6yA1 ASN 332 HB3 -0.00 -0.10 0.10 -0.04 2.79 2.74 1s6yA1 ASN 332 HD21 0.15 0.15 0.08 -0.04 7.03 7.37 1s6yA1 ASN 332 HD22 -0.02 -0.05 0.06 -0.04 7.74 7.69 1s6yA1 ASP 333 H -0.04 0.42 -0.41 -0.55 8.40 7.83 1s6yA1 ASP 333 HA -0.02 -0.08 0.32 -0.75 4.63 4.09 1s6yA1 ASP 333 HB2 -0.04 0.04 -0.06 -0.04 2.71 2.61 1s6yA1 ASP 333 HB3 -0.04 0.16 0.07 -0.04 2.70 2.85 1s6yA1 LYS 334 H -0.02 0.37 -0.09 -0.55 8.42 8.13 1s6yA1 LYS 334 HA -0.01 0.08 0.16 -0.75 4.32 3.80 1s6yA1 LYS 334 HB2 -0.02 0.01 0.13 -0.04 1.87 1.95 1s6yA1 LYS 334 HB3 -0.01 -0.14 -0.04 -0.04 1.79 1.55 1s6yA1 LYS 334 HG2 0.00 -0.04 -0.01 -0.04 1.46 1.38 1s6yA1 LYS 334 HG3 0.00 0.09 -0.06 -0.04 1.46 1.45 1s6yA1 LYS 334 HD2 -0.00 0.02 -0.18 -0.04 1.69 1.49 1s6yA1 LYS 334 HD3 -0.00 -0.06 -0.06 -0.04 1.68 1.52 1s6yA1 LYS 334 HE2 0.02 0.03 -0.07 -0.04 2.99 2.93 1s6yA1 LYS 334 HE3 0.02 0.02 -0.17 -0.04 2.99 2.82 1s6yA1 ARG 335 H -0.02 0.53 -0.10 -0.55 8.46 8.32 1s6yA1 ARG 335 HA -0.02 0.01 0.11 -0.75 4.34 3.69 1s6yA1 ARG 335 HB2 -0.01 0.15 0.07 -0.04 1.90 2.06 1s6yA1 ARG 335 HB3 -0.01 -0.11 0.13 -0.04 1.80 1.77 1s6yA1 ARG 335 HG2 -0.01 -0.10 -0.10 -0.04 1.67 1.42 1s6yA1 ARG 335 HG3 -0.01 0.20 -0.23 -0.04 1.67 1.58 1s6yA1 ARG 335 HD2 -0.01 0.07 -0.01 -0.04 3.22 3.23 1s6yA1 ARG 335 HD3 -0.01 -0.00 -0.05 -0.04 3.22 3.12 1s6yA1 ASP 336 H -0.02 0.00 -0.40 -0.55 8.40 7.43 1s6yA1 ASP 336 HA -0.02 0.12 0.67 -0.75 4.63 4.64 1s6yA1 ASP 336 HB2 -0.01 -0.02 0.08 -0.04 2.71 2.72 1s6yA1 ASP 336 HB3 -0.01 0.04 0.01 -0.04 2.70 2.71 1s6yA1 ILE 337 H -0.03 0.12 0.12 -0.55 8.25 7.91 1s6yA1 ILE 337 HA -0.02 0.40 0.76 -0.75 4.18 4.57 1s6yA1 ILE 337 HB -0.06 -0.04 0.12 -0.04 1.89 1.87 1s6yA1 ILE 337 HG12 -0.07 -0.04 0.03 -0.04 1.49 1.37 1s6yA1 ILE 337 HG13 -0.09 -0.03 -0.04 -0.04 1.21 1.01 1s6yA1 ILE 337 HG23 0.00 -0.01 -0.20 -0.04 0.93 0.68 1s6yA1 ILE 337 HD13 -0.03 0.02 -0.25 -0.04 0.88 0.58 1s6yA1 GLN 338 H -0.01 0.62 0.30 -0.55 8.47 8.85 1s6yA1 GLN 338 HA 0.01 0.18 0.74 -0.75 4.36 4.53 1s6yA1 GLN 338 HB2 -0.03 -0.02 -0.05 -0.04 2.15 2.01 1s6yA1 GLN 338 HB3 -0.04 0.06 -0.05 -0.04 2.02 1.94 1s6yA1 GLN 338 HG2 -0.02 0.03 -0.10 -0.04 2.40 2.28 1s6yA1 GLN 338 HG3 -0.02 -0.05 -0.60 -0.04 2.39 1.67 1s6yA1 GLN 338 HE21 -0.04 0.22 -0.49 -0.04 6.97 6.62 1s6yA1 GLN 338 HE22 -0.02 -0.03 -0.22 -0.04 7.69 7.37 1s6yA1 PRO 339 HA 0.01 0.29 0.59 -0.51 4.44 4.82 1s6yA1 PRO 339 HB2 -0.24 -0.03 -0.14 -0.04 2.28 1.82 1s6yA1 PRO 339 HB3 0.01 -0.02 -0.09 -0.04 2.02 1.88 1s6yA1 PRO 339 HG2 -0.24 -0.02 0.06 -0.04 2.03 1.78 1s6yA1 PRO 339 HG3 -0.19 0.07 0.00 -0.04 2.03 1.87 1s6yA1 PRO 339 HD2 -0.03 0.10 0.20 -0.04 3.68 3.92 1s6yA1 PRO 339 HD3 0.09 0.17 0.07 -0.04 3.65 3.94 1s6yA1 VAL 340 H -0.02 0.58 0.24 -0.55 8.24 8.49 1s6yA1 VAL 340 HA -0.07 0.06 0.72 -0.75 4.13 4.08 1s6yA1 VAL 340 HB -0.02 0.05 0.09 -0.04 2.12 2.19 1s6yA1 VAL 340 HG13 -0.06 -0.03 -0.38 -0.04 0.97 0.46 1s6yA1 VAL 340 HG23 -0.01 0.02 -0.22 -0.04 0.95 0.70 1s6yA1 ASN 341 H -0.02 0.68 0.32 -0.55 8.53 8.96 1s6yA1 ASN 341 HA -0.00 0.36 0.96 -0.75 4.76 5.32 1s6yA1 ASN 341 HB2 -0.01 -0.06 0.24 -0.04 2.88 3.01 1s6yA1 ASN 341 HB3 0.00 0.04 -0.05 -0.04 2.79 2.75 1s6yA1 ASN 341 HD21 -0.09 -0.17 -0.27 -0.04 7.03 6.46 1s6yA1 ASN 341 HD22 -0.06 0.16 -0.38 -0.04 7.74 7.42 1s6yA1 THR 342 H 0.02 0.58 0.38 -0.55 8.28 8.71 1s6yA1 THR 342 HA 0.06 0.15 0.58 -0.75 4.39 4.43 1s6yA1 THR 342 HB 0.05 0.10 -0.13 -0.04 4.32 4.30 1s6yA1 THR 342 HG23 0.10 0.03 0.21 -0.04 1.22 1.52 1s6yA1 ARG 343 H 0.05 0.23 0.14 -0.55 8.46 8.32 1s6yA1 ARG 343 HA 0.01 0.10 0.38 -0.75 4.34 4.08 1s6yA1 ARG 343 HB2 0.02 0.05 0.15 -0.04 1.90 2.08 1s6yA1 ARG 343 HB3 0.03 0.02 0.17 -0.04 1.80 1.98 1s6yA1 ARG 343 HG2 0.01 -0.07 -0.11 -0.04 1.67 1.46 1s6yA1 ARG 343 HG3 -0.00 0.06 0.02 -0.04 1.67 1.70 1s6yA1 ARG 343 HD2 -0.00 0.06 0.06 -0.04 3.22 3.29 1s6yA1 ARG 343 HD3 0.01 -0.01 0.03 -0.04 3.22 3.21 1s6yA1 ASN 344 H 0.01 0.77 0.28 -0.55 8.53 9.05 1s6yA1 ASN 344 HA 0.02 -0.01 0.32 -0.75 4.76 4.33 1s6yA1 ASN 344 HB2 0.01 0.12 0.01 -0.04 2.88 2.98 1s6yA1 ASN 344 HB3 0.01 0.01 0.17 -0.04 2.79 2.94 1s6yA1 ASN 344 HD21 0.02 0.41 -0.02 -0.04 7.03 7.40 1s6yA1 ASN 344 HD22 0.01 0.24 -0.56 -0.04 7.74 7.39 1s6yA1 ASN 345 H 0.01 0.53 0.10 -0.55 8.53 8.62 1s6yA1 ASN 345 HA 0.01 -0.03 0.35 -0.75 4.76 4.34 1s6yA1 ASN 345 HB2 0.02 0.08 -0.14 -0.04 2.88 2.80 1s6yA1 ASN 345 HB3 0.02 0.15 0.02 -0.04 2.79 2.93 1s6yA1 ASN 345 HD21 0.01 -0.06 0.04 -0.04 7.03 6.98 1s6yA1 ASN 345 HD22 0.02 0.07 0.04 -0.04 7.74 7.83 1s6yA1 GLY 346 H 0.01 0.04 -0.42 -0.55 8.43 7.52 1s6yA1 GLY 346 HA2 0.01 0.06 0.11 -0.51 4.01 3.68 1s6yA1 GLY 346 HA3 0.01 0.11 0.40 -0.51 4.01 4.02 1s6yA1 ALA 347 H 0.02 0.53 -0.28 -0.55 8.40 8.12 1s6yA1 ALA 347 HA 0.02 -0.01 0.36 -0.75 4.34 3.96 1s6yA1 ALA 347 HB3 0.03 0.06 -0.04 -0.04 1.41 1.42 1s6yA1 ILE 348 H 0.02 0.17 -0.29 -0.55 8.25 7.61 1s6yA1 ILE 348 HA 0.03 0.12 0.63 -0.75 4.18 4.20 1s6yA1 ILE 348 HB 0.03 0.03 0.04 -0.04 1.89 1.95 1s6yA1 ILE 348 HG12 0.05 0.03 -0.18 -0.04 1.49 1.35 1s6yA1 ILE 348 HG13 0.04 -0.01 -0.36 -0.04 1.21 0.84 1s6yA1 ILE 348 HG23 0.03 -0.08 -0.11 -0.04 0.93 0.73 1s6yA1 ILE 348 HD13 0.06 0.00 -0.03 -0.04 0.88 0.87 1s6yA1 ALA 349 H 0.02 0.61 0.26 -0.55 8.40 8.73 1s6yA1 ALA 349 HA 0.01 0.10 0.25 -0.75 4.34 3.95 1s6yA1 ALA 349 HB3 0.01 -0.00 0.10 -0.04 1.41 1.47 1s6yA1 SER 350 H 0.02 -0.02 -0.20 -0.55 8.46 7.71 1s6yA1 SER 350 HA 0.01 0.14 0.51 -0.75 4.49 4.40 1s6yA1 SER 350 HB2 0.02 0.03 0.04 -0.04 3.95 4.00 1s6yA1 SER 350 HB3 0.01 0.00 0.04 -0.04 3.93 3.94 1s6yA1 ILE 351 H 0.02 0.35 -0.40 -0.55 8.25 7.66 1s6yA1 ILE 351 HA 0.02 0.09 0.79 -0.75 4.18 4.32 1s6yA1 ILE 351 HB 0.02 0.05 0.01 -0.04 1.89 1.93 1s6yA1 ILE 351 HG12 0.03 -0.20 -0.29 -0.04 1.49 0.99 1s6yA1 ILE 351 HG13 0.04 0.02 -0.11 -0.04 1.21 1.11 1s6yA1 ILE 351 HG23 0.02 0.06 -0.13 -0.04 0.93 0.83 1s6yA1 ILE 351 HD13 0.03 0.03 -0.16 -0.04 0.88 0.74 1s6yA1 SER 352 H 0.01 0.11 0.11 -0.55 8.46 8.14 1s6yA1 SER 352 HA 0.00 0.08 0.41 -0.75 4.49 4.23 1s6yA1 SER 352 HB2 -0.00 0.09 0.12 -0.04 3.95 4.12 1s6yA1 SER 352 HB3 -0.01 -0.00 0.10 -0.04 3.93 3.99 1s6yA1 ALA 353 H -0.00 0.18 0.18 -0.55 8.40 8.22 1s6yA1 ALA 353 HA 0.00 -0.10 0.50 -0.75 4.34 3.99 1s6yA1 ALA 353 HB3 -0.00 0.04 0.07 -0.04 1.41 1.48 1s6yA1 GLU 354 H -0.01 -0.01 -0.26 -0.55 8.60 7.77 1s6yA1 GLU 354 HA -0.02 0.19 0.58 -0.75 4.29 4.29 1s6yA1 GLU 354 HB2 -0.03 -0.12 0.02 -0.04 2.09 1.92 1s6yA1 GLU 354 HB3 -0.05 0.07 -0.07 -0.04 1.99 1.90 1s6yA1 GLU 354 HG2 -0.05 0.03 0.00 -0.04 2.34 2.28 1s6yA1 GLU 354 HG3 -0.04 0.12 0.03 -0.04 2.34 2.41 1s6yA1 SER 355 H -0.01 0.24 -0.41 -0.55 8.46 7.73 1s6yA1 SER 355 HA -0.02 0.14 0.43 -0.75 4.49 4.28 1s6yA1 SER 355 HB2 -0.00 0.09 0.02 -0.04 3.95 4.02 1s6yA1 SER 355 HB3 -0.00 0.08 0.04 -0.04 3.93 4.00 1s6yA1 ALA 356 H -0.01 0.08 0.13 -0.55 8.40 8.06 1s6yA1 ALA 356 HA 0.01 0.27 0.51 -0.75 4.34 4.38 1s6yA1 ALA 356 HB3 0.00 0.01 -0.07 -0.04 1.41 1.31 1s6yA1 VAL 357 H 0.02 0.75 0.38 -0.55 8.24 8.83 1s6yA1 VAL 357 HA 0.02 0.09 0.78 -0.75 4.13 4.26 1s6yA1 VAL 357 HB 0.04 0.07 0.08 -0.04 2.12 2.27 1s6yA1 VAL 357 HG13 0.03 -0.02 -0.20 -0.04 0.97 0.73 1s6yA1 VAL 357 HG23 0.03 0.01 -0.09 -0.04 0.95 0.85 1s6yA1 GLU 358 H 0.03 0.40 0.06 -0.55 8.60 8.54 1s6yA1 GLU 358 HA -0.00 0.44 0.82 -0.75 4.29 4.79 1s6yA1 GLU 358 HB2 -0.04 -0.12 -0.33 -0.04 2.09 1.56 1s6yA1 GLU 358 HB3 0.00 -0.01 -0.43 -0.04 1.99 1.51 1s6yA1 GLU 358 HG2 -0.05 -0.03 -0.41 -0.04 2.34 1.81 1s6yA1 GLU 358 HG3 -0.05 0.14 -0.39 -0.04 2.34 2.00 1s6yA1 VAL 359 H 0.02 0.60 0.15 -0.55 8.24 8.46 1s6yA1 VAL 359 HA 0.11 0.22 0.71 -0.75 4.13 4.42 1s6yA1 VAL 359 HB 0.07 0.11 0.10 -0.04 2.12 2.36 1s6yA1 VAL 359 HG13 0.07 -0.06 -0.24 -0.04 0.97 0.69 1s6yA1 VAL 359 HG23 0.04 0.02 -0.21 -0.04 0.95 0.76 1s6yA1 ASN 360 H 0.14 0.27 0.22 -0.55 8.53 8.60 1s6yA1 ASN 360 HA 0.08 0.04 0.39 -0.75 4.76 4.51 1s6yA1 ASN 360 HB2 0.09 -0.00 0.15 -0.04 2.88 3.07 1s6yA1 ASN 360 HB3 0.06 0.04 -0.09 -0.04 2.79 2.76 1s6yA1 ASN 360 HD21 0.12 0.54 0.29 -0.04 7.03 7.94 1s6yA1 ASN 360 HD22 0.07 -0.03 0.02 -0.04 7.74 7.76 1s6yA1 CYS 361 H 0.02 0.51 0.24 -0.55 8.50 8.73 1s6yA1 CYS 361 HA 0.02 0.15 0.76 -0.75 4.58 4.76 1s6yA1 CYS 361 HB2 -0.00 0.10 -0.01 -0.04 2.97 3.02 1s6yA1 CYS 361 HB3 0.01 -0.06 -0.29 -0.04 2.97 2.59 1s6yA1 VAL 362 H 0.00 0.76 0.22 -0.55 8.24 8.67 1s6yA1 VAL 362 HA -0.01 0.22 0.66 -0.75 4.13 4.24 1s6yA1 VAL 362 HB -0.00 -0.03 0.15 -0.04 2.12 2.20 1s6yA1 VAL 362 HG13 -0.01 0.05 -0.15 -0.04 0.97 0.82 1s6yA1 VAL 362 HG23 -0.01 0.01 -0.03 -0.04 0.95 0.88 1s6yA1 ILE 363 H -0.02 0.62 0.08 -0.55 8.25 8.38 1s6yA1 ILE 363 HA -0.05 0.10 0.57 -0.75 4.18 4.06 1s6yA1 ILE 363 HB -0.04 -0.10 0.04 -0.04 1.89 1.75 1s6yA1 ILE 363 HG12 -0.03 0.16 -0.06 -0.04 1.49 1.52 1s6yA1 ILE 363 HG13 -0.05 -0.04 -0.13 -0.04 1.21 0.94 1s6yA1 ILE 363 HG23 -0.10 0.02 -0.26 -0.04 0.93 0.55 1s6yA1 ILE 363 HD13 -0.04 -0.01 -0.32 -0.04 0.88 0.46 1s6yA1 THR 364 H -0.03 0.60 0.09 -0.55 8.28 8.40 1s6yA1 THR 364 HA -0.01 0.12 0.69 -0.75 4.39 4.43 1s6yA1 THR 364 HB 0.01 -0.07 0.14 -0.04 4.32 4.35 1s6yA1 THR 364 HG23 0.01 0.05 -0.17 -0.04 1.22 1.06 1s6yA1 LYS 365 H 0.01 0.13 0.21 -0.55 8.42 8.21 1s6yA1 LYS 365 HA 0.02 0.31 0.69 -0.75 4.32 4.59 1s6yA1 LYS 365 HB2 -0.01 -0.01 0.17 -0.04 1.87 1.99 1s6yA1 LYS 365 HB3 0.04 -0.10 0.06 -0.04 1.79 1.75 1s6yA1 LYS 365 HG2 0.09 -0.07 0.01 -0.04 1.46 1.45 1s6yA1 LYS 365 HG3 0.06 0.16 0.10 -0.04 1.46 1.75 1s6yA1 LYS 365 HD2 -0.08 0.10 0.01 -0.04 1.69 1.68 1s6yA1 LYS 365 HD3 -0.02 -0.12 0.01 -0.04 1.68 1.52 1s6yA1 LYS 365 HE2 -0.08 -0.07 0.04 -0.04 2.99 2.84 1s6yA1 LYS 365 HE3 0.04 -0.07 0.03 -0.04 2.99 2.95 1s6yA1 ASP 366 H 0.08 -0.00 -0.10 -0.55 8.40 7.83 1s6yA1 ASP 366 HA 0.25 0.17 0.68 -0.75 4.63 4.98 1s6yA1 ASP 366 HB2 0.08 -0.07 0.07 -0.04 2.71 2.75 1s6yA1 ASP 366 HB3 0.09 0.02 -0.04 -0.04 2.70 2.74 1s6yA1 GLY 367 H 0.07 0.19 -0.66 -0.55 8.43 7.48 1s6yA1 GLY 367 HA2 -0.29 0.03 0.17 -0.51 4.01 3.42 1s6yA1 GLY 367 HA3 0.40 0.22 0.69 -0.51 4.01 4.82 1s6yA1 PRO 368 HA -0.01 0.15 0.56 -0.51 4.44 4.63 1s6yA1 PRO 368 HB2 0.03 0.02 -0.10 -0.04 2.28 2.19 1s6yA1 PRO 368 HB3 -0.01 -0.02 -0.07 -0.04 2.02 1.87 1s6yA1 PRO 368 HG2 0.06 0.08 0.07 -0.04 2.03 2.21 1s6yA1 PRO 368 HG3 -0.06 -0.02 0.00 -0.04 2.03 1.92 1s6yA1 PRO 368 HD2 0.20 0.18 0.22 -0.04 3.68 4.23 1s6yA1 PRO 368 HD3 -0.18 0.09 0.15 -0.04 3.65 3.67 1s6yA1 LYS 369 H 0.01 0.73 0.26 -0.55 8.42 8.86 1s6yA1 LYS 369 HA 0.03 0.22 0.85 -0.75 4.32 4.67 1s6yA1 LYS 369 HB2 0.01 0.05 0.20 -0.04 1.87 2.09 1s6yA1 LYS 369 HB3 0.02 -0.04 0.08 -0.04 1.79 1.80 1s6yA1 LYS 369 HG2 0.02 -0.08 -0.05 -0.04 1.46 1.31 1s6yA1 LYS 369 HG3 0.02 -0.03 -0.01 -0.04 1.46 1.40 1s6yA1 LYS 369 HD2 0.05 0.14 -0.12 -0.04 1.69 1.71 1s6yA1 LYS 369 HD3 0.05 0.07 -0.69 -0.04 1.68 1.07 1s6yA1 LYS 369 HE2 0.05 -0.11 -0.16 -0.04 2.99 2.73 1s6yA1 LYS 369 HE3 0.04 -0.07 -0.08 -0.04 2.99 2.84 1s6yA1 PRO 370 HA 0.03 0.09 0.55 -0.51 4.44 4.60 1s6yA1 PRO 370 HB2 0.03 -0.02 -0.13 -0.04 2.28 2.12 1s6yA1 PRO 370 HB3 0.03 -0.01 -0.04 -0.04 2.02 1.96 1s6yA1 PRO 370 HG2 0.03 0.02 0.03 -0.04 2.03 2.06 1s6yA1 PRO 370 HG3 0.03 0.20 -0.03 -0.04 2.03 2.19 1s6yA1 PRO 370 HD2 0.04 0.14 0.20 -0.04 3.68 4.01 1s6yA1 PRO 370 HD3 0.04 0.15 -0.19 -0.04 3.65 3.61 1s6yA1 ILE 371 H 0.03 0.52 0.28 -0.55 8.25 8.53 1s6yA1 ILE 371 HA 0.01 0.04 0.65 -0.75 4.18 4.13 1s6yA1 ILE 371 HB 0.03 0.02 0.09 -0.04 1.89 1.99 1s6yA1 ILE 371 HG12 -0.00 -0.01 -0.05 -0.04 1.49 1.39 1s6yA1 ILE 371 HG13 0.01 0.03 -0.06 -0.04 1.21 1.15 1s6yA1 ILE 371 HG23 0.01 0.03 -0.10 -0.04 0.93 0.82 1s6yA1 ILE 371 HD13 0.00 -0.03 -0.21 -0.04 0.88 0.61 1s6yA1 ALA 372 H 0.01 0.10 0.12 -0.55 8.40 8.09 1s6yA1 ALA 372 HA 0.02 0.02 0.44 -0.75 4.34 4.07 1s6yA1 ALA 372 HB3 0.01 -0.00 0.07 -0.04 1.41 1.44 1s6yA1 VAL 373 H 0.03 0.51 0.37 -0.55 8.24 8.60 1s6yA1 VAL 373 HA 0.05 0.15 0.88 -0.75 4.13 4.46 1s6yA1 VAL 373 HB 0.04 0.03 -0.01 -0.04 2.12 2.15 1s6yA1 VAL 373 HG13 0.06 -0.03 -0.10 -0.04 0.97 0.86 1s6yA1 VAL 373 HG23 0.06 0.02 -0.06 -0.04 0.95 0.94 1s6yA1 GLY 374 H 0.02 0.31 0.13 -0.55 8.43 8.35 1s6yA1 GLY 374 HA2 0.01 0.01 0.39 -0.51 4.01 3.91 1s6yA1 GLY 374 HA3 0.02 0.15 0.84 -0.51 4.01 4.51 1s6yA1 ASP 375 H 0.02 0.50 -0.02 -0.55 8.40 8.35 1s6yA1 ASP 375 HA 0.02 -0.12 0.38 -0.75 4.63 4.15 1s6yA1 ASP 375 HB2 0.01 0.06 -0.21 -0.04 2.71 2.53 1s6yA1 ASP 375 HB3 -0.00 0.11 -0.10 -0.04 2.70 2.67 1s6yA1 LEU 376 H 0.00 0.01 0.06 -0.55 8.37 7.90 1s6yA1 LEU 376 HA -0.04 0.16 0.51 -0.75 4.35 4.23 1s6yA1 LEU 376 HB2 -0.01 -0.09 0.02 -0.04 1.64 1.52 1s6yA1 LEU 376 HB3 -0.09 0.09 -0.13 -0.04 1.64 1.47 1s6yA1 LEU 376 HG 0.05 0.01 -0.11 -0.04 1.64 1.55 1s6yA1 LEU 376 HD13 0.04 0.03 -0.14 -0.04 0.93 0.82 1s6yA1 LEU 376 HD23 0.05 -0.03 -0.08 -0.04 0.89 0.79 1s6yA1 PRO 377 HA -0.07 0.10 0.56 -0.51 4.44 4.52 1s6yA1 PRO 377 HB2 -0.19 -0.10 0.01 -0.04 2.28 1.97 1s6yA1 PRO 377 HB3 -0.13 0.10 0.13 -0.04 2.02 2.08 1s6yA1 PRO 377 HG2 -0.24 0.09 0.06 -0.04 2.03 1.90 1s6yA1 PRO 377 HG3 -0.15 0.13 0.09 -0.04 2.03 2.07 1s6yA1 PRO 377 HD2 -0.21 0.04 0.17 -0.04 3.68 3.64 1s6yA1 PRO 377 HD3 -0.10 0.23 0.20 -0.04 3.65 3.94 1s6yA1 VAL 378 H -0.06 0.20 0.16 -0.55 8.24 7.99 1s6yA1 VAL 378 HA -0.03 0.07 0.27 -0.75 4.13 3.68 1s6yA1 VAL 378 HB -0.04 -0.01 0.13 -0.04 2.12 2.16 1s6yA1 VAL 378 HG13 -0.02 0.01 -0.08 -0.04 0.97 0.85 1s6yA1 VAL 378 HG23 -0.03 0.02 0.08 -0.04 0.95 0.99 1s6yA1 ALA 379 H -0.09 0.11 -0.20 -0.55 8.40 7.67 1s6yA1 ALA 379 HA -0.04 0.05 0.32 -0.75 4.34 3.91 1s6yA1 ALA 379 HB3 -0.14 0.03 0.05 -0.04 1.41 1.31 1s6yA1 VAL 380 H -0.17 0.34 -0.31 -0.55 8.24 7.55 1s6yA1 VAL 380 HA 0.03 0.16 0.77 -0.75 4.13 4.33 1s6yA1 VAL 380 HB -0.55 -0.05 0.09 -0.04 2.12 1.58 1s6yA1 VAL 380 HG13 -0.61 0.01 -0.11 -0.04 0.97 0.21 1s6yA1 VAL 380 HG23 -0.59 0.01 -0.09 -0.04 0.95 0.24 1s6yA1 ARG 381 H -0.05 0.47 -0.18 -0.55 8.46 8.15 1s6yA1 ARG 381 HA 0.00 -0.01 0.25 -0.75 4.34 3.82 1s6yA1 ARG 381 HB2 -0.03 0.16 -0.23 -0.04 1.90 1.75 1s6yA1 ARG 381 HB3 -0.01 0.07 0.04 -0.04 1.80 1.86 1s6yA1 ARG 381 HG2 0.01 -0.00 -0.11 -0.04 1.67 1.53 1s6yA1 ARG 381 HG3 0.00 -0.11 -0.02 -0.04 1.67 1.50 1s6yA1 ARG 381 HD2 -0.00 0.01 -0.07 -0.04 3.22 3.12 1s6yA1 ARG 381 HD3 0.00 -0.03 -0.05 -0.04 3.22 3.11 1s6yA1 GLY 382 H 0.02 0.28 -0.14 -0.55 8.43 8.05 1s6yA1 GLY 382 HA2 0.03 0.07 0.47 -0.51 4.01 4.07 1s6yA1 GLY 382 HA3 0.04 0.10 0.27 -0.51 4.01 3.92 1s6yA1 LEU 383 H 0.09 0.18 -0.21 -0.55 8.37 7.88 1s6yA1 LEU 383 HA 0.03 0.08 0.38 -0.75 4.35 4.08 1s6yA1 LEU 383 HB2 0.18 0.03 0.14 -0.04 1.64 1.94 1s6yA1 LEU 383 HB3 0.13 0.05 0.06 -0.04 1.64 1.84 1s6yA1 LEU 383 HG 0.02 0.04 0.03 -0.04 1.64 1.69 1s6yA1 LEU 383 HD13 -0.17 -0.00 -0.03 -0.04 0.93 0.69 1s6yA1 LEU 383 HD23 -0.26 -0.01 0.03 -0.04 0.89 0.61 1s6yA1 VAL 384 H 0.09 0.47 -0.10 -0.55 8.24 8.16 1s6yA1 VAL 384 HA 0.06 0.02 0.40 -0.75 4.13 3.85 1s6yA1 VAL 384 HB 0.09 -0.05 -0.01 -0.04 2.12 2.12 1s6yA1 VAL 384 HG13 0.26 0.05 0.03 -0.04 0.97 1.26 1s6yA1 VAL 384 HG23 0.06 0.02 -0.02 -0.04 0.95 0.97 1s6yA1 GLN 385 H 0.04 0.40 -0.37 -0.55 8.47 8.00 1s6yA1 GLN 385 HA 0.03 0.01 0.46 -0.75 4.36 4.11 1s6yA1 GLN 385 HB2 0.03 0.12 0.15 -0.04 2.15 2.41 1s6yA1 GLN 385 HB3 0.03 0.09 0.11 -0.04 2.02 2.21 1s6yA1 GLN 385 HG2 0.02 -0.01 0.01 -0.04 2.40 2.38 1s6yA1 GLN 385 HG3 0.03 -0.05 0.00 -0.04 2.39 2.33 1s6yA1 GLN 385 HE21 0.02 0.07 0.10 -0.04 6.97 7.12 1s6yA1 GLN 385 HE22 0.02 -0.05 0.05 -0.04 7.69 7.67 1s6yA1 GLN 386 H 0.03 0.52 -0.08 -0.55 8.47 8.39 1s6yA1 GLN 386 HA 0.05 0.04 0.59 -0.75 4.36 4.28 1s6yA1 GLN 386 HB2 0.01 0.12 0.24 -0.04 2.15 2.47 1s6yA1 GLN 386 HB3 0.01 -0.02 -0.02 -0.04 2.02 1.95 1s6yA1 GLN 386 HG2 0.04 -0.03 0.06 -0.04 2.40 2.42 1s6yA1 GLN 386 HG3 0.04 -0.01 0.05 -0.04 2.39 2.42 1s6yA1 GLN 386 HE21 0.05 0.08 0.05 -0.04 6.97 7.10 1s6yA1 GLN 386 HE22 0.04 -0.06 0.03 -0.04 7.69 7.66 1s6yA1 ILE 387 H -0.01 0.47 -0.08 -0.55 8.25 8.09 1s6yA1 ILE 387 HA 0.09 0.03 0.45 -0.75 4.18 4.00 1s6yA1 ILE 387 HB -0.02 0.07 0.15 -0.04 1.89 2.04 1s6yA1 ILE 387 HG12 -0.31 0.01 -0.01 -0.04 1.49 1.14 1s6yA1 ILE 387 HG13 -0.10 -0.04 0.05 -0.04 1.21 1.07 1s6yA1 ILE 387 HG23 0.06 -0.00 -0.09 -0.04 0.93 0.86 1s6yA1 ILE 387 HD13 -0.30 0.05 -0.03 -0.04 0.88 0.56 1s6yA1 LYS 388 H 0.04 0.57 -0.14 -0.55 8.42 8.34 1s6yA1 LYS 388 HA 0.04 -0.01 0.44 -0.75 4.32 4.03 1s6yA1 LYS 388 HB2 0.03 0.08 0.13 -0.04 1.87 2.08 1s6yA1 LYS 388 HB3 0.03 0.08 0.17 -0.04 1.79 2.03 1s6yA1 LYS 388 HG2 0.02 -0.03 -0.01 -0.04 1.46 1.40 1s6yA1 LYS 388 HG3 0.01 -0.05 -0.12 -0.04 1.46 1.26 1s6yA1 LYS 388 HD2 0.02 0.03 0.02 -0.04 1.69 1.73 1s6yA1 LYS 388 HD3 0.01 -0.05 0.00 -0.04 1.68 1.61 1s6yA1 LYS 388 HE2 -0.00 -0.06 0.03 -0.04 2.99 2.92 1s6yA1 LYS 388 HE3 0.01 -0.05 0.08 -0.04 2.99 2.99 1s6yA1 SER 389 H 0.05 0.65 -0.04 -0.55 8.46 8.58 1s6yA1 SER 389 HA 0.03 -0.05 0.50 -0.75 4.49 4.22 1s6yA1 SER 389 HB2 0.07 0.16 0.25 -0.04 3.95 4.39 1s6yA1 SER 389 HB3 0.07 -0.02 0.01 -0.04 3.93 3.94 1s6yA1 PHE 390 H 0.19 0.62 -0.24 -0.55 8.34 8.36 1s6yA1 PHE 390 HA 0.01 0.01 0.36 -0.75 4.62 4.25 1s6yA1 PHE 390 HB2 0.02 0.03 0.08 -0.04 3.15 3.24 1s6yA1 PHE 390 HB3 0.01 0.12 0.25 -0.04 3.06 3.39 1s6yA1 PHE 390 HD2 0.01 0.12 0.03 -0.04 7.28 7.41 1s6yA1 PHE 390 HE2 0.01 0.01 -0.08 -0.04 7.38 7.28 1s6yA1 PHE 390 HZ 0.01 -0.03 -0.12 -0.04 7.32 7.14 1s6yA1 GLU 391 H 0.08 0.82 0.09 -0.55 8.60 9.05 1s6yA1 GLU 391 HA -0.31 -0.02 0.37 -0.75 4.29 3.58 1s6yA1 GLU 391 HB2 0.00 0.11 0.21 -0.04 2.09 2.37 1s6yA1 GLU 391 HB3 -0.04 -0.06 -0.05 -0.04 1.99 1.81 1s6yA1 GLU 391 HG2 0.01 -0.04 0.01 -0.04 2.34 2.27 1s6yA1 GLU 391 HG3 0.11 0.12 0.03 -0.04 2.34 2.56 1s6yA1 ARG 392 H -0.04 0.68 -0.21 -0.55 8.46 8.34 1s6yA1 ARG 392 HA -0.02 0.01 0.38 -0.75 4.34 3.96 1s6yA1 ARG 392 HB2 -0.00 0.12 0.15 -0.04 1.90 2.13 1s6yA1 ARG 392 HB3 0.00 -0.05 -0.04 -0.04 1.80 1.67 1s6yA1 ARG 392 HG2 -0.02 -0.04 -0.02 -0.04 1.67 1.55 1s6yA1 ARG 392 HG3 -0.01 0.11 0.00 -0.04 1.67 1.73 1s6yA1 ARG 392 HD2 -0.01 -0.08 -0.04 -0.04 3.22 3.05 1s6yA1 ARG 392 HD3 0.00 0.01 -0.08 -0.04 3.22 3.11 1s6yA1 VAL 393 H -0.05 0.62 0.04 -0.55 8.24 8.30 1s6yA1 VAL 393 HA -0.02 -0.02 0.54 -0.75 4.13 3.88 1s6yA1 VAL 393 HB -0.03 0.12 0.12 -0.04 2.12 2.28 1s6yA1 VAL 393 HG13 -0.01 -0.02 -0.08 -0.04 0.97 0.82 1s6yA1 VAL 393 HG23 0.01 0.03 0.03 -0.04 0.95 0.98 1s6yA1 ALA 394 H -0.31 0.81 -0.04 -0.55 8.40 8.31 1s6yA1 ALA 394 HA -0.20 -0.00 0.42 -0.75 4.34 3.81 1s6yA1 ALA 394 HB3 -0.65 0.01 0.06 -0.04 1.41 0.79 1s6yA1 ALA 395 H -0.12 0.59 -0.19 -0.55 8.40 8.12 1s6yA1 ALA 395 HA -0.05 0.03 0.46 -0.75 4.34 4.03 1s6yA1 ALA 395 HB3 0.05 0.01 0.05 -0.04 1.41 1.48 1s6yA1 GLU 396 H 0.00 0.48 -0.24 -0.55 8.60 8.30 1s6yA1 GLU 396 HA -0.23 0.06 0.54 -0.75 4.29 3.90 1s6yA1 GLU 396 HB2 0.10 0.07 0.12 -0.04 2.09 2.34 1s6yA1 GLU 396 HB3 -0.01 0.09 0.16 -0.04 1.99 2.19 1s6yA1 GLU 396 HG2 -0.08 -0.08 -0.25 -0.04 2.34 1.89 1s6yA1 GLU 396 HG3 -0.07 0.01 0.03 -0.04 2.34 2.27 1s6yA1 ALA 397 H -0.07 0.65 -0.08 -0.55 8.40 8.36 1s6yA1 ALA 397 HA -0.08 -0.15 0.46 -0.75 4.34 3.82 1s6yA1 ALA 397 HB3 0.02 0.03 -0.06 -0.04 1.41 1.36 1s6yA1 ALA 398 H -0.07 0.40 -0.43 -0.55 8.40 7.75 1s6yA1 ALA 398 HA 0.03 0.03 0.45 -0.75 4.34 4.09 1s6yA1 ALA 398 HB3 -0.04 0.04 0.02 -0.04 1.41 1.39 1s6yA1 VAL 399 H -0.21 0.35 -0.20 -0.55 8.24 7.64 1s6yA1 VAL 399 HA -0.14 0.11 0.69 -0.75 4.13 4.04 1s6yA1 VAL 399 HB -0.57 0.03 0.13 -0.04 2.12 1.67 1s6yA1 VAL 399 HG13 -0.24 -0.01 -0.05 -0.04 0.97 0.63 1s6yA1 VAL 399 HG23 -0.31 0.05 0.00 -0.04 0.95 0.66 1s6yA1 THR 400 H -0.22 0.48 0.05 -0.55 8.28 8.05 1s6yA1 THR 400 HA -0.17 0.16 0.68 -0.75 4.39 4.31 1s6yA1 THR 400 HB -0.13 -0.06 0.04 -0.04 4.32 4.13 1s6yA1 THR 400 HG23 -0.16 0.02 0.01 -0.04 1.22 1.05 1s6yA1 GLY 401 H -0.32 0.51 -0.16 -0.55 8.43 7.92 1s6yA1 GLY 401 HA2 -1.48 0.06 0.17 -0.51 4.01 2.24 1s6yA1 GLY 401 HA3 -0.74 0.30 0.40 -0.51 4.01 3.46 1s6yA1 ASP 402 H -0.20 0.03 -0.23 -0.55 8.40 7.46 1s6yA1 ASP 402 HA -0.06 0.12 0.53 -0.75 4.63 4.47 1s6yA1 ASP 402 HB2 -0.07 0.14 0.01 -0.04 2.71 2.75 1s6yA1 ASP 402 HB3 -0.04 -0.04 0.09 -0.04 2.70 2.66 1s6yA1 TYR 403 H 0.19 0.20 0.21 -0.55 8.29 8.35 1s6yA1 TYR 403 HA 0.27 0.16 0.32 -0.75 4.56 4.56 1s6yA1 TYR 403 HB2 0.12 0.15 0.13 -0.04 3.06 3.42 1s6yA1 TYR 403 HB3 0.05 -0.09 0.16 -0.04 2.98 3.06 1s6yA1 TYR 403 HD2 0.07 0.01 -0.12 -0.04 7.15 7.07 1s6yA1 TYR 403 HE2 0.05 0.02 -0.08 -0.04 6.85 6.80 1s6yA1 GLN 404 H 0.19 0.11 -0.03 -0.55 8.47 8.19 1s6yA1 GLN 404 HA 0.04 0.09 0.42 -0.75 4.36 4.16 1s6yA1 GLN 404 HB2 0.06 -0.03 0.06 -0.04 2.15 2.20 1s6yA1 GLN 404 HB3 0.05 0.05 -0.01 -0.04 2.02 2.07 1s6yA1 GLN 404 HG2 0.15 0.04 0.03 -0.04 2.40 2.57 1s6yA1 GLN 404 HG3 0.18 -0.04 0.06 -0.04 2.39 2.55 1s6yA1 GLN 404 HE21 0.04 0.01 0.00 -0.04 6.97 6.98 1s6yA1 GLN 404 HE22 0.08 0.00 0.00 -0.04 7.69 7.73 1s6yA1 THR 405 H 0.02 0.05 -0.40 -0.55 8.28 7.40 1s6yA1 THR 405 HA -0.00 0.04 0.35 -0.75 4.39 4.02 1s6yA1 THR 405 HB -0.01 0.18 0.07 -0.04 4.32 4.52 1s6yA1 THR 405 HG23 -0.02 0.02 -0.07 -0.04 1.22 1.10 1s6yA1 ALA 406 H 0.02 0.53 -0.09 -0.55 8.40 8.32 1s6yA1 ALA 406 HA -0.03 0.01 0.43 -0.75 4.34 4.00 1s6yA1 ALA 406 HB3 0.00 0.03 0.03 -0.04 1.41 1.43 1s6yA1 LEU 407 H -0.19 0.48 -0.26 -0.55 8.37 7.85 1s6yA1 LEU 407 HA -0.12 0.05 0.29 -0.75 4.35 3.81 1s6yA1 LEU 407 HB2 -0.43 -0.01 0.05 -0.04 1.64 1.21 1s6yA1 LEU 407 HB3 -0.13 0.05 0.13 -0.04 1.64 1.64 1s6yA1 LEU 407 HG -0.03 0.00 -0.14 -0.04 1.64 1.44 1s6yA1 LEU 407 HD13 -0.04 0.02 -0.02 -0.04 0.93 0.84 1s6yA1 LEU 407 HD23 0.03 -0.03 -0.02 -0.04 0.89 0.83 1s6yA1 VAL 408 H -0.03 0.44 -0.14 -0.55 8.24 7.97 1s6yA1 VAL 408 HA 0.02 -0.01 0.50 -0.75 4.13 3.88 1s6yA1 VAL 408 HB 0.01 0.12 0.14 -0.04 2.12 2.34 1s6yA1 VAL 408 HG13 0.03 -0.03 -0.14 -0.04 0.97 0.79 1s6yA1 VAL 408 HG23 0.01 0.01 0.00 -0.04 0.95 0.94 1s6yA1 ALA 409 H 0.01 0.47 -0.24 -0.55 8.40 8.09 1s6yA1 ALA 409 HA 0.12 -0.04 0.22 -0.75 4.34 3.89 1s6yA1 ALA 409 HB3 -0.03 0.04 0.01 -0.04 1.41 1.40 1s6yA1 THR 411 HA 0.02 -0.12 0.24 -0.75 4.39 3.77 1s6yA1 THR 411 HB 0.03 0.06 0.10 -0.04 4.32 4.47 1s6yA1 THR 411 HG23 0.02 -0.06 -0.11 -0.04 1.22 1.03 1s6yA1 ILE 412 H 0.08 0.63 -0.57 -0.55 8.25 7.83 1s6yA1 ILE 412 HA 0.05 0.06 0.59 -0.75 4.18 4.13 1s6yA1 ILE 412 HB 0.07 -0.11 0.06 -0.04 1.89 1.86 1s6yA1 ILE 412 HG12 0.15 0.27 0.05 -0.04 1.49 1.91 1s6yA1 ILE 412 HG13 0.18 -0.04 -0.23 -0.04 1.21 1.07 1s6yA1 ILE 412 HG23 0.05 0.02 -0.03 -0.04 0.93 0.92 1s6yA1 ILE 412 HD13 0.10 -0.05 -0.19 -0.04 0.88 0.70 1s6yA1 ASN 413 H 0.06 0.31 0.20 -0.55 8.53 8.55 1s6yA1 ASN 413 HA -0.13 0.03 0.43 -0.75 4.76 4.33 1s6yA1 ASN 413 HB2 -0.31 0.21 0.10 -0.04 2.88 2.83 1s6yA1 ASN 413 HB3 -0.12 -0.05 0.01 -0.04 2.79 2.60 1s6yA1 ASN 413 HD21 -0.72 -0.17 0.06 -0.04 7.03 6.15 1s6yA1 ASN 413 HD22 -2.26 0.13 0.03 -0.04 7.74 5.59 1s6yA1 PRO 414 HA 0.05 0.17 0.41 -0.51 4.44 4.56 1s6yA1 PRO 414 HB2 0.27 -0.01 -0.02 -0.04 2.28 2.48 1s6yA1 PRO 414 HB3 0.12 0.02 0.12 -0.04 2.02 2.25 1s6yA1 PRO 414 HG2 0.02 -0.03 0.06 -0.04 2.03 2.03 1s6yA1 PRO 414 HG3 0.02 0.05 0.09 -0.04 2.03 2.15 1s6yA1 PRO 414 HD2 -0.05 -0.02 0.19 -0.04 3.68 3.76 1s6yA1 PRO 414 HD3 -0.02 0.22 0.20 -0.04 3.65 4.01 1s6yA1 LEU 415 H -0.01 -0.02 -0.40 -0.55 8.37 7.40 1s6yA1 LEU 415 HA 0.01 0.18 0.55 -0.75 4.35 4.34 1s6yA1 LEU 415 HB2 -0.06 -0.05 -0.02 -0.04 1.64 1.47 1s6yA1 LEU 415 HB3 -0.04 -0.04 0.13 -0.04 1.64 1.65 1s6yA1 LEU 415 HG 0.03 -0.07 -0.04 -0.04 1.64 1.52 1s6yA1 LEU 415 HD13 -0.21 -0.04 -0.08 -0.04 0.93 0.56 1s6yA1 LEU 415 HD23 -0.21 0.03 -0.15 -0.04 0.89 0.52 1s6yA1 VAL 416 H -0.01 0.43 -0.32 -0.55 8.24 7.79 1s6yA1 VAL 416 HA -0.00 0.15 0.85 -0.75 4.13 4.37 1s6yA1 VAL 416 HB -0.00 0.19 0.04 -0.04 2.12 2.30 1s6yA1 VAL 416 HG13 -0.01 -0.04 -0.09 -0.04 0.97 0.79 1s6yA1 VAL 416 HG23 -0.03 -0.04 -0.11 -0.04 0.95 0.73 1s6yA1 PRO 417 HA 0.02 0.12 0.32 -0.51 4.44 4.40 1s6yA1 PRO 417 HB2 0.03 -0.10 0.01 -0.04 2.28 2.18 1s6yA1 PRO 417 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 1s6yA1 PRO 417 HG2 0.04 0.06 0.08 -0.04 2.03 2.17 1s6yA1 PRO 417 HG3 0.03 0.11 0.07 -0.04 2.03 2.19 1s6yA1 PRO 417 HD2 0.02 -0.00 0.18 -0.04 3.68 3.83 1s6yA1 PRO 417 HD3 0.02 0.34 0.30 -0.04 3.65 4.26 1s6yA1 SER 418 H 0.02 0.19 -0.06 -0.55 8.46 8.06 1s6yA1 SER 418 HA 0.02 0.25 0.77 -0.75 4.49 4.78 1s6yA1 SER 418 HB2 0.03 -0.10 0.15 -0.04 3.95 3.99 1s6yA1 SER 418 HB3 0.03 0.19 -0.25 -0.04 3.93 3.86 1s6yA1 ASP 419 H 0.02 0.20 0.17 -0.55 8.40 8.25 1s6yA1 ASP 419 HA 0.02 0.22 0.63 -0.75 4.63 4.74 1s6yA1 ASP 419 HB2 0.03 0.03 0.04 -0.04 2.71 2.76 1s6yA1 ASP 419 HB3 0.02 0.11 0.13 -0.04 2.70 2.92 1s6yA1 THR 420 H 0.03 0.10 -0.04 -0.55 8.28 7.82 1s6yA1 THR 420 HA 0.04 0.10 0.46 -0.75 4.39 4.23 1s6yA1 THR 420 HB 0.04 -0.04 0.11 -0.04 4.32 4.38 1s6yA1 THR 420 HG23 0.05 0.03 -0.14 -0.04 1.22 1.12 1s6yA1 ILE 421 H 0.03 0.06 -0.20 -0.55 8.25 7.59 1s6yA1 ILE 421 HA 0.02 0.06 0.49 -0.75 4.18 4.00 1s6yA1 ILE 421 HB 0.02 -0.03 0.10 -0.04 1.89 1.94 1s6yA1 ILE 421 HG12 0.16 0.04 0.04 -0.04 1.49 1.69 1s6yA1 ILE 421 HG13 0.07 -0.14 0.02 -0.04 1.21 1.12 1s6yA1 ILE 421 HG23 -0.02 0.04 -0.06 -0.04 0.93 0.85 1s6yA1 ILE 421 HD13 0.08 0.04 0.04 -0.04 0.88 1.00 1s6yA1 ALA 422 H -0.01 0.42 -0.22 -0.55 8.40 8.05 1s6yA1 ALA 422 HA -0.05 0.01 0.41 -0.75 4.34 3.96 1s6yA1 ALA 422 HB3 0.00 0.07 0.19 -0.04 1.41 1.63 1s6yA1 LYS 423 H 0.00 0.55 -0.10 -0.55 8.42 8.32 1s6yA1 LYS 423 HA 0.02 0.03 0.41 -0.75 4.32 4.02 1s6yA1 LYS 423 HB2 0.05 0.01 0.12 -0.04 1.87 2.01 1s6yA1 LYS 423 HB3 0.05 0.10 0.16 -0.04 1.79 2.06 1s6yA1 LYS 423 HG2 0.10 0.00 -0.26 -0.04 1.46 1.25 1s6yA1 LYS 423 HG3 0.18 -0.03 0.01 -0.04 1.46 1.59 1s6yA1 LYS 423 HD2 0.12 -0.02 -0.01 -0.04 1.69 1.74 1s6yA1 LYS 423 HD3 0.08 -0.00 -0.01 -0.04 1.68 1.70 1s6yA1 LYS 423 HE2 0.08 -0.03 -0.03 -0.04 2.99 2.97 1s6yA1 LYS 423 HE3 0.08 0.00 -0.05 -0.04 2.99 2.98 1s6yA1 GLN 424 H -0.01 0.42 -0.12 -0.55 8.47 8.22 1s6yA1 GLN 424 HA 0.04 -0.02 0.39 -0.75 4.36 4.02 1s6yA1 GLN 424 HB2 -0.05 0.09 0.20 -0.04 2.15 2.35 1s6yA1 GLN 424 HB3 0.17 -0.02 -0.02 -0.04 2.02 2.11 1s6yA1 GLN 424 HG2 0.12 -0.05 0.03 -0.04 2.40 2.46 1s6yA1 GLN 424 HG3 0.07 0.03 0.07 -0.04 2.39 2.53 1s6yA1 GLN 424 HE21 0.09 -0.03 -0.04 -0.04 6.97 6.95 1s6yA1 GLN 424 HE22 0.09 -0.02 -0.02 -0.04 7.69 7.69 1s6yA1 ILE 425 H -0.32 0.64 -0.06 -0.55 8.25 7.96 1s6yA1 ILE 425 HA -0.36 -0.02 0.44 -0.75 4.18 3.49 1s6yA1 ILE 425 HB -0.20 0.13 0.14 -0.04 1.89 1.92 1s6yA1 ILE 425 HG12 -0.83 -0.04 -0.01 -0.04 1.49 0.57 1s6yA1 ILE 425 HG13 -1.08 0.03 0.07 -0.04 1.21 0.19 1s6yA1 ILE 425 HG23 -0.12 -0.02 -0.14 -0.04 0.93 0.61 1s6yA1 ILE 425 HD13 -0.19 -0.01 -0.02 -0.04 0.88 0.61 1s6yA1 LEU 426 H -0.04 0.63 -0.10 -0.55 8.37 8.32 1s6yA1 LEU 426 HA 0.18 -0.01 0.33 -0.75 4.35 4.10 1s6yA1 LEU 426 HB2 0.02 0.09 0.08 -0.04 1.64 1.78 1s6yA1 LEU 426 HB3 0.02 0.01 0.19 -0.04 1.64 1.82 1s6yA1 LEU 426 HG 0.04 -0.01 -0.25 -0.04 1.64 1.38 1s6yA1 LEU 426 HD13 0.06 0.00 -0.08 -0.04 0.93 0.88 1s6yA1 LEU 426 HD23 -0.41 -0.02 -0.12 -0.04 0.89 0.31 1s6yA1 ASP 427 H 0.07 0.71 -0.04 -0.55 8.40 8.59 1s6yA1 ASP 427 HA 0.17 -0.01 0.45 -0.75 4.63 4.48 1s6yA1 ASP 427 HB2 0.08 0.09 0.10 -0.04 2.71 2.94 1s6yA1 ASP 427 HB3 0.09 -0.10 -0.02 -0.04 2.70 2.63 1s6yA1 GLU 428 H -0.01 0.52 -0.22 -0.55 8.60 8.34 1s6yA1 GLU 428 HA -0.01 -0.02 0.44 -0.75 4.29 3.95 1s6yA1 GLU 428 HB2 0.05 0.03 0.11 -0.04 2.09 2.24 1s6yA1 GLU 428 HB3 -0.04 0.13 0.16 -0.04 1.99 2.20 1s6yA1 GLU 428 HG2 -0.05 -0.05 0.09 -0.04 2.34 2.30 1s6yA1 GLU 428 HG3 0.00 -0.06 0.08 -0.04 2.34 2.32 1s6yA1 LEU 430 HA 0.35 -0.06 0.23 -0.75 4.35 4.11 1s6yA1 LEU 430 HB2 0.20 0.07 0.11 -0.04 1.64 1.98 1s6yA1 LEU 430 HB3 0.39 -0.07 -0.10 -0.04 1.64 1.82 1s6yA1 LEU 430 HG 0.24 0.17 0.04 -0.04 1.64 2.05 1s6yA1 LEU 430 HD13 0.27 -0.04 -0.09 -0.04 0.93 1.03 1s6yA1 LEU 430 HD23 -0.34 -0.02 -0.04 -0.04 0.89 0.45 1s6yA1 GLU 431 H 0.04 0.51 -0.75 -0.55 8.60 7.85 1s6yA1 GLU 431 HA -0.12 -0.03 0.43 -0.75 4.29 3.81 1s6yA1 GLU 431 HB2 0.05 0.01 0.11 -0.04 2.09 2.22 1s6yA1 GLU 431 HB3 -0.02 0.20 0.19 -0.04 1.99 2.32 1s6yA1 GLU 431 HG2 -0.01 -0.04 0.01 -0.04 2.34 2.25 1s6yA1 GLU 431 HG3 -0.06 -0.01 -0.19 -0.04 2.34 2.04 1s6yA1 ALA 432 H -0.16 0.67 0.34 -0.55 8.40 8.71 1s6yA1 ALA 432 HA -0.16 -0.00 0.46 -0.75 4.34 3.88 1s6yA1 ALA 432 HB3 -0.38 0.00 0.01 -0.04 1.41 1.00 1s6yA1 HIS 433 H -0.08 0.30 -0.47 -0.55 8.41 7.62 1s6yA1 HIS 433 HA 0.11 0.12 0.76 -0.75 4.63 4.86 1s6yA1 HIS 433 HB2 0.17 0.13 -0.07 -0.04 3.26 3.46 1s6yA1 HIS 433 HB3 0.23 -0.04 0.05 -0.04 3.20 3.39 1s6yA1 HIS 433 HD2 -0.27 0.09 -0.16 -0.04 6.97 6.59 1s6yA1 HIS 433 HE1 0.01 0.11 0.03 -0.04 7.75 7.86 1s6yA1 LYS 434 H -0.18 0.36 -0.34 -0.55 8.42 7.70 1s6yA1 LYS 434 HA -0.71 0.11 0.38 -0.75 4.32 3.34 1s6yA1 LYS 434 HB2 -0.29 0.00 0.10 -0.04 1.87 1.64 1s6yA1 LYS 434 HB3 -0.38 -0.03 -0.11 -0.04 1.79 1.23 1s6yA1 LYS 434 HG2 -1.96 -0.01 0.05 -0.04 1.46 -0.50 1s6yA1 LYS 434 HG3 -0.52 0.18 0.19 -0.04 1.46 1.27 1s6yA1 LYS 434 HD2 -0.28 -0.05 -0.02 -0.04 1.69 1.30 1s6yA1 LYS 434 HD3 -0.24 -0.04 0.01 -0.04 1.68 1.37 1s6yA1 LYS 434 HE2 -0.17 0.18 0.08 -0.04 2.99 3.04 1s6yA1 LYS 434 HE3 -0.14 -0.05 0.01 -0.04 2.99 2.77 1s6yA1 GLU 435 H -0.20 0.10 -0.25 -0.55 8.60 7.70 1s6yA1 GLU 435 HA -0.21 0.12 0.28 -0.75 4.29 3.72 1s6yA1 GLU 435 HB2 -0.94 -0.02 -0.06 -0.04 2.09 1.03 1s6yA1 GLU 435 HB3 -0.61 -0.00 0.05 -0.04 1.99 1.39 1s6yA1 GLU 435 HG2 -0.19 0.04 0.03 -0.04 2.34 2.17 1s6yA1 GLU 435 HG3 -0.19 -0.01 0.03 -0.04 2.34 2.13 1s6yA1 TYR 436 H 0.01 0.59 -0.45 -0.55 8.29 7.90 1s6yA1 TYR 436 HA 0.07 0.13 0.85 -0.75 4.56 4.86 1s6yA1 TYR 436 HB2 0.09 0.10 0.05 -0.04 3.06 3.25 1s6yA1 TYR 436 HB3 0.07 -0.04 0.13 -0.04 2.98 3.09 1s6yA1 TYR 436 HD2 0.09 0.07 -0.01 -0.04 7.15 7.26 1s6yA1 TYR 436 HE2 0.05 -0.01 0.01 -0.04 6.85 6.86 1s6yA1 LEU 437 H 0.14 0.37 -0.22 -0.55 8.37 8.11 1s6yA1 LEU 437 HA 0.26 0.23 0.82 -0.75 4.35 4.90 1s6yA1 LEU 437 HB2 0.29 0.16 -0.01 -0.04 1.64 2.04 1s6yA1 LEU 437 HB3 0.54 -0.19 0.20 -0.04 1.64 2.15 1s6yA1 LEU 437 HG 0.26 -0.05 -0.06 -0.04 1.64 1.74 1s6yA1 LEU 437 HD13 0.20 0.03 -0.25 -0.04 0.93 0.87 1s6yA1 LEU 437 HD23 0.37 0.01 -0.18 -0.04 0.89 1.05 1s6yA1 PRO 438 HA 0.13 0.37 0.12 -0.51 4.44 4.55 1s6yA1 PRO 438 HB2 0.05 0.00 -0.03 -0.04 2.28 2.27 1s6yA1 PRO 438 HB3 0.07 0.06 0.03 -0.04 2.02 2.14 1s6yA1 PRO 438 HG2 0.07 0.04 0.02 -0.04 2.03 2.11 1s6yA1 PRO 438 HG3 0.08 0.00 -0.00 -0.04 2.03 2.07 1s6yA1 PRO 438 HD2 0.15 0.22 0.12 -0.04 3.68 4.12 1s6yA1 PRO 438 HD3 0.14 0.12 -0.33 -0.04 3.65 3.54 1s6yA1 GLN 439 H 0.10 0.15 -0.24 -0.55 8.47 7.94 1s6yA1 GLN 439 HA -0.06 0.10 0.55 -0.75 4.36 4.19 1s6yA1 GLN 439 HB2 -0.17 0.06 -0.13 -0.04 2.15 1.86 1s6yA1 GLN 439 HB3 -0.04 -0.02 0.03 -0.04 2.02 1.95 1s6yA1 GLN 439 HG2 -0.51 -0.07 -0.26 -0.04 2.40 1.52 1s6yA1 GLN 439 HG3 -0.18 0.17 -0.14 -0.04 2.39 2.20 1s6yA1 GLN 439 HE21 0.15 0.46 0.22 -0.04 6.97 7.76 1s6yA1 GLN 439 HE22 0.08 0.07 0.23 -0.04 7.69 8.03 1s6yA1 PHE 440 H 0.29 0.34 -0.23 -0.55 8.34 8.19 1s6yA1 PHE 440 HA -0.08 0.18 0.87 -0.75 4.62 4.84 1s6yA1 PHE 440 HB2 0.24 0.08 0.09 -0.04 3.15 3.53 1s6yA1 PHE 440 HB3 -0.15 -0.07 -0.04 -0.04 3.06 2.77 1s6yA1 PHE 440 HD2 0.04 -0.03 -0.04 -0.04 7.28 7.21 1s6yA1 PHE 440 HE2 -0.02 -0.06 -0.23 -0.04 7.38 7.04 1s6yA1 PHE 440 HZ -0.08 -0.06 -0.19 -0.04 7.32 6.94 1s6yA1 PHE 441 H 0.37 0.78 0.13 -0.55 8.34 9.07 1s6yA1 PHE 441 HA 0.08 0.06 0.83 -0.75 4.62 4.83 1s6yA1 PHE 441 HB2 0.08 0.20 0.16 -0.04 3.15 3.55 1s6yA1 PHE 441 HB3 0.05 -0.15 0.01 -0.04 3.06 2.92 1s6yA1 PHE 441 HD2 0.12 -0.01 -0.02 -0.04 7.28 7.33 1s6yA1 PHE 441 HE2 0.07 -0.02 -0.09 -0.04 7.38 7.30 1s6yA1 PHE 441 HZ 0.07 -0.03 -0.20 -0.04 7.32 7.12 1s6yA1 LYS 442 H 0.07 0.11 0.02 -0.55 8.42 8.07 1s6yA1 LYS 442 HA 0.07 0.27 0.37 -0.75 4.32 4.28 1s6yA1 LYS 442 HB2 0.03 -0.09 0.07 -0.04 1.87 1.83 1s6yA1 LYS 442 HB3 0.02 -0.05 0.14 -0.04 1.79 1.86 1s6yA1 LYS 442 HG2 0.00 0.04 -0.11 -0.04 1.46 1.34 1s6yA1 LYS 442 HG3 -0.01 -0.07 -0.00 -0.04 1.46 1.34 1s6yA1 LYS 442 HD2 -0.00 -0.12 0.02 -0.04 1.69 1.54 1s6yA1 LYS 442 HD3 0.01 0.14 0.03 -0.04 1.68 1.82 1s6yA1 LYS 442 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1s6yA1 LYS 442 HE3 -0.04 0.09 -0.05 -0.04 2.99 2.94 1s6yA1 GLN 443 H 0.14 0.07 -0.73 -0.55 8.47 7.41 1s6yA1 GLN 443 HA 0.04 0.01 -0.13 -0.75 4.36 3.52 1s6yA1 GLN 443 HB2 0.12 0.03 -0.04 -0.04 2.15 2.22 1s6yA1 GLN 443 HB3 0.04 0.07 -0.12 -0.04 2.02 1.97 1s6yA1 GLN 443 HG2 0.05 -0.03 -0.01 -0.04 2.40 2.37 1s6yA1 GLN 443 HG3 0.09 0.02 -0.02 -0.04 2.39 2.44 1s6yA1 GLN 443 HE21 0.03 -0.01 -0.00 -0.04 6.97 6.95 1s6yA1 GLN 443 HE22 0.07 0.02 -0.01 -0.04 7.69 7.73 1s6yA1 ALA 444 H 0.02 0.03 0.07 -0.55 8.40 7.98 1s6yA1 ALA 444 HA 0.00 -0.10 0.39 -0.75 4.34 3.88 1s6yA1 ALA 444 HB3 -0.00 0.00 0.05 -0.04 1.41 1.42 1s6yA1 LYS 445 H 0.00 0.01 0.01 -0.55 8.42 7.89 1s6yA1 LYS 445 HA -0.00 -0.01 0.20 -0.75 4.32 3.75