============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. TRP 7 1.040 37.414 4.463 13.294 -99.200 -91.000 TRP6 7 1.020 37.722 6.757 12.918 -99.200 -91.000 TRP 28 1.040 23.262 28.171 17.201 -99.200 -91.000 TRP6 28 1.020 20.905 28.312 17.100 -99.200 -91.000 TYR 29 0.840 22.765 22.689 22.070 -99.200 -91.000 TYR 40 0.840 35.336 23.199 22.278 -99.200 -91.000 HIS 44 0.900 37.331 20.263 24.686 -99.200 -91.000 PHE 50 1.000 31.383 25.830 19.232 -99.200 -91.000 PHE 51 1.000 32.089 24.635 11.161 -99.200 -91.000 TYR 63 0.840 16.552 35.965 2.881 -99.200 -91.000 PHE 73 1.000 33.967 25.163 4.849 -99.200 -91.000 TYR 76 0.840 35.291 28.796 11.678 -99.200 -91.000 HIS 87 0.900 37.688 10.456 8.555 -99.200 -91.000 TYR 91 0.840 31.803 16.054 19.361 -99.200 -91.000 PHE 99 1.000 18.028 20.379 15.568 -99.200 -91.000 TYR 100 0.840 22.393 23.811 14.132 -99.200 -91.000 TRP 105 1.040 28.528 14.076 5.813 -99.200 -91.000 TRP6 105 1.020 26.545 14.070 4.559 -99.200 -91.000 TRP 106 1.040 25.010 20.239 1.900 -99.200 -91.000 TRP6 106 1.020 24.739 22.543 2.239 -99.200 -91.000 PHE 108 1.000 34.597 20.585 6.902 -99.200 -91.000 PHE 111 1.000 31.847 26.253 1.030 -99.200 -91.000 HIS 113 0.900 37.849 17.529 3.375 -99.200 -91.000 PHE 123 1.000 30.674 15.334 24.393 -99.200 -91.000 TRP 126 1.040 33.213 10.901 23.994 -99.200 -91.000 TRP6 126 1.020 34.681 9.865 22.510 -99.200 -91.000 HIS 131 0.900 33.713 5.579 24.479 -99.200 -91.000 PHE 145 1.000 38.975 22.843 3.128 -99.200 -91.000 TYR 157 0.840 12.947 33.008 -4.556 -99.200 -91.000 PHE 169 1.000 16.772 19.296 -9.279 -99.200 -91.000 TYR 180 0.840 4.633 19.175 4.641 -99.200 -91.000 HIS 196 0.900 2.706 21.953 2.558 -99.200 -91.000 PHE 205 1.000 14.948 17.051 13.061 -99.200 -91.000 PHE 208 1.000 15.326 10.477 7.466 -99.200 -91.000 PHE 214 1.000 23.770 4.789 19.145 -99.200 -91.000 PHE 225 1.000 15.132 8.648 1.857 -99.200 -91.000 HIS 247 0.900 19.481 15.333 11.031 -99.200 -91.000 TYR 253 0.840 27.503 9.770 1.165 -99.200 -91.000 TYR 263 0.840 15.253 27.297 -0.788 -99.200 -91.000 TRP 267 1.040 8.368 28.607 6.235 -99.200 -91.000 TRP6 267 1.020 6.854 28.407 4.462 -99.200 -91.000 PHE 268 1.000 14.070 34.047 8.350 -99.200 -91.000 TRP 270 1.040 8.722 29.535 -0.988 -99.200 -91.000 TRP6 270 1.020 9.838 29.132 -3.023 -99.200 -91.000 PHE 271 1.000 6.153 34.448 5.787 -99.200 -91.000 HIS 272 0.900 11.114 36.692 5.850 -99.200 -91.000 TRP 279 1.040 3.848 30.748 1.015 -99.200 -91.000 TRP6 279 1.020 2.545 31.181 2.933 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1boiA1 ALA 8 HA 0.05 0.13 0.25 -0.75 4.34 4.02 1boiA1 ALA 8 HB3 -0.28 -0.02 0.07 -0.04 1.41 1.15 1boiA1 LEU 9 H -0.05 0.35 0.19 -0.55 8.37 8.31 1boiA1 LEU 9 HA -0.08 0.21 1.02 -0.75 4.35 4.75 1boiA1 LEU 9 HB2 -0.05 0.03 -0.04 -0.04 1.64 1.53 1boiA1 LEU 9 HB3 -0.02 -0.05 0.02 -0.04 1.64 1.55 1boiA1 LEU 9 HG 0.01 -0.09 0.03 -0.04 1.64 1.55 1boiA1 LEU 9 HD13 -0.13 0.01 -0.06 -0.04 0.93 0.71 1boiA1 LEU 9 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.82 1boiA1 VAL 10 H 0.01 0.59 0.41 -0.55 8.24 8.70 1boiA1 VAL 10 HA -0.16 0.10 0.74 -0.75 4.13 4.06 1boiA1 VAL 10 HB -0.01 0.03 -0.14 -0.04 2.12 1.96 1boiA1 VAL 10 HG13 0.30 -0.03 -0.16 -0.04 0.97 1.04 1boiA1 VAL 10 HG23 -0.63 0.04 -0.10 -0.04 0.95 0.21 1boiA1 SER 11 H 0.13 0.13 0.16 -0.55 8.46 8.34 1boiA1 SER 11 HA 0.19 0.28 1.03 -0.75 4.49 5.23 1boiA1 SER 11 HB2 0.16 -0.04 0.21 -0.04 3.95 4.24 1boiA1 SER 11 HB3 0.11 0.13 0.12 -0.04 3.93 4.26 1boiA1 THR 12 H 0.26 0.31 0.18 -0.55 8.28 8.48 1boiA1 THR 12 HA 0.39 0.09 0.45 -0.75 4.39 4.57 1boiA1 THR 12 HB 0.24 0.09 -0.04 -0.04 4.32 4.57 1boiA1 THR 12 HG23 0.35 0.05 -0.09 -0.04 1.22 1.49 1boiA1 LYS 13 H 0.16 0.06 -0.16 -0.55 8.42 7.93 1boiA1 LYS 13 HA -0.03 0.15 0.38 -0.75 4.32 4.07 1boiA1 LYS 13 HB2 0.10 0.03 0.11 -0.04 1.87 2.06 1boiA1 LYS 13 HB3 0.13 -0.07 0.10 -0.04 1.79 1.91 1boiA1 LYS 13 HG2 0.06 0.02 -0.10 -0.04 1.46 1.40 1boiA1 LYS 13 HG3 0.05 0.05 0.03 -0.04 1.46 1.55 1boiA1 LYS 13 HD2 0.05 0.00 0.02 -0.04 1.69 1.72 1boiA1 LYS 13 HD3 0.07 -0.01 -0.00 -0.04 1.68 1.70 1boiA1 LYS 13 HE2 0.03 0.03 -0.00 -0.04 2.99 3.00 1boiA1 LYS 13 HE3 0.03 0.01 -0.00 -0.04 2.99 2.99 1boiA1 TRP 14 H 0.32 0.00 -0.19 -0.55 7.97 7.55 1boiA1 TRP 14 HA 0.04 0.08 0.28 -0.75 4.62 4.27 1boiA1 TRP 14 HB2 0.06 -0.04 0.11 -0.04 3.23 3.33 1boiA1 TRP 14 HB3 0.08 0.05 0.11 -0.04 3.23 3.43 1boiA1 TRP 14 HD1 0.05 -0.01 0.01 -0.04 7.22 7.23 1boiA1 TRP 14 HE1 0.07 0.04 -0.03 -0.04 10.20 10.23 1boiA1 TRP 14 HE3 0.08 -0.01 -0.24 -0.04 7.59 7.37 1boiA1 TRP 14 HZ2 0.13 0.04 -0.07 -0.04 7.44 7.50 1boiA1 TRP 14 HZ3 -0.02 0.01 -0.17 -0.04 7.13 6.91 1boiA1 TRP 14 HH2 0.07 0.08 -0.13 -0.04 7.19 7.17 1boiA1 LEU 15 H 0.38 0.44 -0.27 -0.55 8.37 8.37 1boiA1 LEU 15 HA -0.11 0.07 0.34 -0.75 4.35 3.89 1boiA1 LEU 15 HB2 0.39 0.07 0.04 -0.04 1.64 2.10 1boiA1 LEU 15 HB3 0.51 0.07 -0.05 -0.04 1.64 2.12 1boiA1 LEU 15 HG 0.29 -0.02 -0.11 -0.04 1.64 1.76 1boiA1 LEU 15 HD13 -0.17 -0.01 -0.13 -0.04 0.93 0.58 1boiA1 LEU 15 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 1boiA1 ALA 16 H 0.03 0.59 -0.15 -0.55 8.40 8.32 1boiA1 ALA 16 HA 0.18 0.03 0.33 -0.75 4.34 4.13 1boiA1 ALA 16 HB3 -0.67 0.02 0.12 -0.04 1.41 0.84 1boiA1 GLU 17 H -0.12 0.54 -0.10 -0.55 8.60 8.37 1boiA1 GLU 17 HA -0.08 0.02 0.41 -0.75 4.29 3.88 1boiA1 GLU 17 HB2 -0.21 0.10 0.11 -0.04 2.09 2.06 1boiA1 GLU 17 HB3 -0.12 -0.03 -0.00 -0.04 1.99 1.80 1boiA1 GLU 17 HG2 -0.04 -0.03 0.02 -0.04 2.34 2.25 1boiA1 GLU 17 HG3 -0.06 0.04 0.06 -0.04 2.34 2.34 1boiA1 SER 18 H -0.38 0.48 -0.22 -0.55 8.46 7.78 1boiA1 SER 18 HA -0.24 0.02 0.33 -0.75 4.49 3.84 1boiA1 SER 18 HB2 -0.53 0.09 0.09 -0.04 3.95 3.56 1boiA1 SER 18 HB3 -0.37 -0.05 -0.05 -0.04 3.93 3.42 1boiA1 VAL 19 H -0.05 0.56 -0.16 -0.55 8.24 8.04 1boiA1 VAL 19 HA 0.00 -0.01 0.41 -0.75 4.13 3.78 1boiA1 VAL 19 HB 0.16 0.09 0.20 -0.04 2.12 2.52 1boiA1 VAL 19 HG13 0.13 0.00 -0.05 -0.04 0.97 1.01 1boiA1 VAL 19 HG23 0.11 0.04 -0.00 -0.04 0.95 1.06 1boiA1 ARG 20 H -0.02 0.61 -0.03 -0.55 8.46 8.47 1boiA1 ARG 20 HA 0.01 -0.00 0.23 -0.75 4.34 3.82 1boiA1 ARG 20 HB2 -0.03 0.07 0.19 -0.04 1.90 2.08 1boiA1 ARG 20 HB3 -0.01 -0.06 0.01 -0.04 1.80 1.70 1boiA1 ARG 20 HG2 0.00 -0.04 0.07 -0.04 1.67 1.66 1boiA1 ARG 20 HG3 -0.03 0.11 0.04 -0.04 1.67 1.75 1boiA1 ARG 20 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.16 1boiA1 ARG 20 HD3 -0.01 -0.03 0.00 -0.04 3.22 3.14 1boiA1 ALA 21 H -0.05 0.55 -0.15 -0.55 8.40 8.20 1boiA1 ALA 21 HA -0.02 0.02 0.44 -0.75 4.34 4.03 1boiA1 ALA 21 HB3 -0.05 -0.03 0.07 -0.04 1.41 1.37 1boiA1 GLY 22 H -0.02 0.49 -0.53 -0.55 8.43 7.83 1boiA1 GLY 22 HA2 0.00 0.03 0.33 -0.51 4.01 3.86 1boiA1 GLY 22 HA3 0.00 -0.01 0.42 -0.51 4.01 3.91 1boiA1 LYS 23 H -0.04 0.59 0.03 -0.55 8.42 8.43 1boiA1 LYS 23 HA -0.00 0.15 0.56 -0.75 4.32 4.27 1boiA1 LYS 23 HB2 -0.11 -0.00 0.03 -0.04 1.87 1.75 1boiA1 LYS 23 HB3 -0.03 -0.07 0.02 -0.04 1.79 1.67 1boiA1 LYS 23 HG2 -0.01 0.00 -0.11 -0.04 1.46 1.30 1boiA1 LYS 23 HG3 -0.04 0.05 -0.31 -0.04 1.46 1.11 1boiA1 LYS 23 HD2 -0.06 -0.02 -0.06 -0.04 1.69 1.51 1boiA1 LYS 23 HD3 -0.15 -0.06 -0.03 -0.04 1.68 1.40 1boiA1 LYS 23 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 1boiA1 LYS 23 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 1boiA1 VAL 24 H -0.01 0.07 -0.19 -0.55 8.24 7.56 1boiA1 VAL 24 HA 0.01 0.13 0.44 -0.75 4.13 3.96 1boiA1 VAL 24 HB 0.02 0.06 0.01 -0.04 2.12 2.16 1boiA1 VAL 24 HG13 -0.00 -0.01 -0.08 -0.04 0.97 0.83 1boiA1 VAL 24 HG23 0.03 -0.01 -0.14 -0.04 0.95 0.79 1boiA1 GLY 25 H 0.03 0.77 0.40 -0.55 8.43 9.08 1boiA1 GLY 25 HA2 0.02 0.03 0.31 -0.51 4.01 3.86 1boiA1 GLY 25 HA3 0.02 0.12 0.56 -0.51 4.01 4.20 1boiA1 PRO 26 HA 0.03 0.23 0.19 -0.51 4.44 4.38 1boiA1 PRO 26 HB2 0.04 -0.01 0.02 -0.04 2.28 2.29 1boiA1 PRO 26 HB3 0.03 0.03 0.09 -0.04 2.02 2.13 1boiA1 PRO 26 HG2 0.02 0.01 0.09 -0.04 2.03 2.11 1boiA1 PRO 26 HG3 0.02 0.05 0.12 -0.04 2.03 2.19 1boiA1 PRO 26 HD2 0.03 0.10 0.10 -0.04 3.68 3.86 1boiA1 PRO 26 HD3 0.02 0.15 0.24 -0.04 3.65 4.03 1boiA1 GLY 27 H 0.05 0.12 -0.31 -0.55 8.43 7.74 1boiA1 GLY 27 HA2 0.09 0.09 0.63 -0.51 4.01 4.30 1boiA1 GLY 27 HA3 0.08 -0.01 0.29 -0.51 4.01 3.86 1boiA1 LEU 28 H 0.06 0.48 -0.11 -0.55 8.37 8.25 1boiA1 LEU 28 HA 0.08 0.32 0.84 -0.75 4.35 4.84 1boiA1 LEU 28 HB2 0.13 0.00 -0.18 -0.04 1.64 1.55 1boiA1 LEU 28 HB3 0.05 0.09 0.01 -0.04 1.64 1.74 1boiA1 LEU 28 HG 0.03 -0.04 -0.36 -0.04 1.64 1.22 1boiA1 LEU 28 HD13 0.12 0.03 -0.13 -0.04 0.93 0.91 1boiA1 LEU 28 HD23 -0.05 -0.04 -0.25 -0.04 0.89 0.51 1boiA1 ARG 29 H 0.00 0.60 0.25 -0.55 8.46 8.77 1boiA1 ARG 29 HA 0.01 0.20 1.01 -0.75 4.34 4.81 1boiA1 ARG 29 HB2 -0.03 -0.07 -0.03 -0.04 1.90 1.73 1boiA1 ARG 29 HB3 -0.02 0.00 -0.06 -0.04 1.80 1.68 1boiA1 ARG 29 HG2 0.02 -0.01 -0.35 -0.04 1.67 1.29 1boiA1 ARG 29 HG3 0.00 0.02 -0.30 -0.04 1.67 1.35 1boiA1 ARG 29 HD2 -0.00 0.06 -0.02 -0.04 3.22 3.21 1boiA1 ARG 29 HD3 0.01 -0.00 -0.00 -0.04 3.22 3.19 1boiA1 VAL 30 H 0.01 0.31 0.15 -0.55 8.24 8.17 1boiA1 VAL 30 HA 0.02 0.26 0.97 -0.75 4.13 4.63 1boiA1 VAL 30 HB 0.07 -0.01 -0.07 -0.04 2.12 2.07 1boiA1 VAL 30 HG13 0.15 -0.02 -0.13 -0.04 0.97 0.92 1boiA1 VAL 30 HG23 0.03 0.02 -0.28 -0.04 0.95 0.68 1boiA1 LEU 31 H -0.03 0.61 0.41 -0.55 8.37 8.81 1boiA1 LEU 31 HA -0.09 0.36 1.03 -0.75 4.35 4.90 1boiA1 LEU 31 HB2 -0.09 -0.09 0.05 -0.04 1.64 1.47 1boiA1 LEU 31 HB3 -0.05 -0.04 -0.13 -0.04 1.64 1.38 1boiA1 LEU 31 HG -0.05 0.01 -0.37 -0.04 1.64 1.19 1boiA1 LEU 31 HD13 0.10 -0.01 -0.19 -0.04 0.93 0.79 1boiA1 LEU 31 HD23 0.03 0.04 -0.24 -0.04 0.89 0.69 1boiA1 ASP 32 H -0.24 0.83 0.41 -0.55 8.40 8.85 1boiA1 ASP 32 HA -1.05 0.11 0.89 -0.75 4.63 3.82 1boiA1 ASP 32 HB2 -0.24 0.09 0.07 -0.04 2.71 2.59 1boiA1 ASP 32 HB3 -0.03 0.04 0.22 -0.04 2.70 2.88 1boiA1 ALA 33 H -0.22 0.72 0.36 -0.55 8.40 8.71 1boiA1 ALA 33 HA -0.14 0.37 0.96 -0.75 4.34 4.78 1boiA1 ALA 33 HB3 -0.03 -0.02 -0.02 -0.04 1.41 1.30 1boiA1 SER 34 H 0.03 0.11 -0.14 -0.55 8.46 7.92 1boiA1 SER 34 HA -0.06 -0.12 0.49 -0.75 4.49 4.05 1boiA1 SER 34 HB2 0.20 0.15 0.08 -0.04 3.95 4.35 1boiA1 SER 34 HB3 -0.08 0.03 -0.00 -0.04 3.93 3.84 1boiA1 TRP 35 H -0.50 0.24 0.30 -0.55 7.97 7.47 1boiA1 TRP 35 HA -0.33 0.06 0.41 -0.75 4.62 4.00 1boiA1 TRP 35 HB2 -0.57 0.10 0.06 -0.04 3.23 2.77 1boiA1 TRP 35 HB3 -1.54 -0.05 0.04 -0.04 3.23 1.64 1boiA1 TRP 35 HD1 -0.12 -0.06 0.09 -0.04 7.22 7.08 1boiA1 TRP 35 HE1 -0.06 0.03 0.00 -0.04 10.20 10.13 1boiA1 TRP 35 HE3 -0.24 -0.10 -0.40 -0.04 7.59 6.80 1boiA1 TRP 35 HZ2 -0.02 0.03 -0.02 -0.04 7.44 7.39 1boiA1 TRP 35 HZ3 0.04 -0.06 -0.19 -0.04 7.13 6.88 1boiA1 TRP 35 HH2 0.01 0.03 -0.05 -0.04 7.19 7.14 1boiA1 TYR 36 H -1.24 0.33 0.18 -0.55 8.29 7.02 1boiA1 TYR 36 HA -0.28 0.08 0.75 -0.75 4.56 4.35 1boiA1 TYR 36 HB2 -0.37 0.33 0.03 -0.04 3.06 3.01 1boiA1 TYR 36 HB3 -0.25 -0.04 0.13 -0.04 2.98 2.78 1boiA1 TYR 36 HD2 -0.14 0.02 -0.11 -0.04 7.15 6.87 1boiA1 TYR 36 HE2 0.02 -0.04 -0.13 -0.04 6.85 6.66 1boiA1 SER 37 H -0.15 0.06 0.12 -0.55 8.46 7.94 1boiA1 SER 37 HA -0.35 0.11 0.41 -0.75 4.49 3.89 1boiA1 SER 37 HB2 -0.04 -0.05 0.02 -0.04 3.95 3.83 1boiA1 SER 37 HB3 0.01 0.16 0.01 -0.04 3.93 4.06 1boiA1 PRO 38 HA -0.11 -0.01 0.56 -0.51 4.44 4.38 1boiA1 PRO 38 HB2 0.02 0.01 0.15 -0.04 2.28 2.42 1boiA1 PRO 38 HB3 0.00 0.06 0.11 -0.04 2.02 2.15 1boiA1 PRO 38 HG2 0.11 0.08 0.11 -0.04 2.03 2.29 1boiA1 PRO 38 HG3 0.04 0.05 0.13 -0.04 2.03 2.20 1boiA1 PRO 38 HD2 0.09 0.08 0.22 -0.04 3.68 4.03 1boiA1 PRO 38 HD3 -0.06 0.14 0.20 -0.04 3.65 3.90 1boiA1 GLY 39 H -0.09 0.14 0.17 -0.55 8.43 8.11 1boiA1 GLY 39 HA2 -0.05 0.00 0.31 -0.51 4.01 3.77 1boiA1 GLY 39 HA3 -0.03 0.12 0.33 -0.51 4.01 3.92 1boiA1 THR 40 H -0.11 0.53 -0.29 -0.55 8.28 7.87 1boiA1 THR 40 HA -0.08 0.19 0.85 -0.75 4.39 4.60 1boiA1 THR 40 HB -0.11 -0.04 0.18 -0.04 4.32 4.32 1boiA1 THR 40 HG23 -0.04 0.02 -0.07 -0.04 1.22 1.09 1boiA1 ARG 41 H -0.26 0.01 0.08 -0.55 8.46 7.74 1boiA1 ARG 41 HA -0.15 0.14 0.30 -0.75 4.34 3.88 1boiA1 ARG 41 HB2 -1.00 -0.10 0.00 -0.04 1.90 0.76 1boiA1 ARG 41 HB3 -0.36 0.04 -0.06 -0.04 1.80 1.38 1boiA1 ARG 41 HG2 -0.25 0.10 -0.01 -0.04 1.67 1.46 1boiA1 ARG 41 HG3 -0.30 -0.05 0.05 -0.04 1.67 1.32 1boiA1 ARG 41 HD2 -0.34 0.04 0.02 -0.04 3.22 2.90 1boiA1 ARG 41 HD3 -1.13 -0.10 0.02 -0.04 3.22 1.97 1boiA1 GLU 42 H -0.07 0.22 0.09 -0.55 8.60 8.29 1boiA1 GLU 42 HA -0.07 0.16 0.81 -0.75 4.29 4.44 1boiA1 GLU 42 HB2 -0.04 0.01 0.19 -0.04 2.09 2.20 1boiA1 GLU 42 HB3 -0.05 -0.08 0.05 -0.04 1.99 1.87 1boiA1 GLU 42 HG2 -0.06 0.03 -0.00 -0.04 2.34 2.26 1boiA1 GLU 42 HG3 -0.07 0.07 -0.12 -0.04 2.34 2.18 1boiA1 ALA 43 H 0.01 0.23 0.02 -0.55 8.40 8.11 1boiA1 ALA 43 HA 0.21 0.05 0.02 -0.75 4.34 3.87 1boiA1 ALA 43 HB3 0.09 -0.01 -0.13 -0.04 1.41 1.33 1boiA1 ARG 44 H -0.10 0.07 -0.08 -0.55 8.46 7.80 1boiA1 ARG 44 HA -1.12 0.12 0.33 -0.75 4.34 2.91 1boiA1 ARG 44 HB2 -0.11 -0.02 0.09 -0.04 1.90 1.82 1boiA1 ARG 44 HB3 -0.12 -0.02 0.07 -0.04 1.80 1.69 1boiA1 ARG 44 HG2 -0.15 0.06 -0.12 -0.04 1.67 1.41 1boiA1 ARG 44 HG3 -0.47 0.03 0.04 -0.04 1.67 1.23 1boiA1 ARG 44 HD2 0.09 -0.01 -0.01 -0.04 3.22 3.24 1boiA1 ARG 44 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.15 1boiA1 LYS 45 H -0.09 0.03 -0.25 -0.55 8.42 7.56 1boiA1 LYS 45 HA -0.06 0.10 0.33 -0.75 4.32 3.93 1boiA1 LYS 45 HB2 -0.04 -0.05 0.10 -0.04 1.87 1.84 1boiA1 LYS 45 HB3 -0.03 0.06 -0.06 -0.04 1.79 1.71 1boiA1 LYS 45 HG2 -0.03 0.06 0.01 -0.04 1.46 1.46 1boiA1 LYS 45 HG3 -0.04 -0.05 0.00 -0.04 1.46 1.33 1boiA1 LYS 45 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.64 1boiA1 LYS 45 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.57 1boiA1 LYS 45 HE2 -0.02 0.01 -0.08 -0.04 2.99 2.86 1boiA1 LYS 45 HE3 -0.02 0.04 -0.03 -0.04 2.99 2.93 1boiA1 GLU 46 H -0.02 0.49 -0.08 -0.55 8.60 8.43 1boiA1 GLU 46 HA 0.01 0.04 0.34 -0.75 4.29 3.92 1boiA1 GLU 46 HB2 0.07 0.02 0.07 -0.04 2.09 2.22 1boiA1 GLU 46 HB3 0.09 0.02 -0.02 -0.04 1.99 2.03 1boiA1 GLU 46 HG2 0.01 0.03 0.01 -0.04 2.34 2.35 1boiA1 GLU 46 HG3 -0.00 0.03 -0.02 -0.04 2.34 2.31 1boiA1 TYR 47 H -0.02 0.42 -0.24 -0.55 8.29 7.90 1boiA1 TYR 47 HA -0.03 0.11 0.40 -0.75 4.56 4.29 1boiA1 TYR 47 HB2 -0.21 -0.15 0.06 -0.04 3.06 2.73 1boiA1 TYR 47 HB3 -0.50 0.14 0.17 -0.04 2.98 2.75 1boiA1 TYR 47 HD2 -0.15 -0.05 -0.07 -0.04 7.15 6.84 1boiA1 TYR 47 HE2 -0.24 0.04 -0.18 -0.04 6.85 6.43 1boiA1 LEU 48 H -0.07 0.36 -0.04 -0.55 8.37 8.08 1boiA1 LEU 48 HA -0.29 0.04 0.32 -0.75 4.35 3.66 1boiA1 LEU 48 HB2 -0.05 0.08 0.10 -0.04 1.64 1.73 1boiA1 LEU 48 HB3 -0.04 -0.02 0.06 -0.04 1.64 1.60 1boiA1 LEU 48 HG -0.02 0.20 0.05 -0.04 1.64 1.82 1boiA1 LEU 48 HD13 -0.02 -0.04 -0.03 -0.04 0.93 0.80 1boiA1 LEU 48 HD23 0.06 -0.01 0.01 -0.04 0.89 0.91 1boiA1 GLU 49 H -0.06 0.23 -0.58 -0.55 8.60 7.64 1boiA1 GLU 49 HA -0.03 0.07 0.74 -0.75 4.29 4.31 1boiA1 GLU 49 HB2 -0.00 0.08 0.09 -0.04 2.09 2.22 1boiA1 GLU 49 HB3 0.00 -0.09 -0.01 -0.04 1.99 1.85 1boiA1 GLU 49 HG2 -0.02 -0.05 -0.05 -0.04 2.34 2.18 1boiA1 GLU 49 HG3 -0.03 -0.07 -0.27 -0.04 2.34 1.93 1boiA1 ARG 50 H 0.01 0.54 0.07 -0.55 8.46 8.53 1boiA1 ARG 50 HA -0.03 0.15 0.57 -0.75 4.34 4.28 1boiA1 ARG 50 HB2 0.26 -0.09 0.02 -0.04 1.90 2.05 1boiA1 ARG 50 HB3 0.25 -0.04 -0.06 -0.04 1.80 1.90 1boiA1 ARG 50 HG2 0.06 0.12 -0.15 -0.04 1.67 1.66 1boiA1 ARG 50 HG3 0.07 -0.09 -0.37 -0.04 1.67 1.25 1boiA1 ARG 50 HD2 0.12 0.02 -0.09 -0.04 3.22 3.23 1boiA1 ARG 50 HD3 0.07 -0.03 -0.09 -0.04 3.22 3.13 1boiA1 HIS 51 H -0.20 0.37 0.26 -0.55 8.41 8.30 1boiA1 HIS 51 HA -0.14 -0.03 0.56 -0.75 4.63 4.27 1boiA1 HIS 51 HB2 0.13 -0.04 0.01 -0.04 3.26 3.33 1boiA1 HIS 51 HB3 -0.10 0.01 0.00 -0.04 3.20 3.07 1boiA1 HIS 51 HD2 0.06 0.09 -0.20 -0.04 6.97 6.87 1boiA1 HIS 51 HE1 -0.26 0.10 -0.44 -0.04 7.75 7.11 1boiA1 VAL 52 H 0.06 -0.01 0.05 -0.55 8.24 7.79 1boiA1 VAL 52 HA 0.05 0.27 0.49 -0.75 4.13 4.18 1boiA1 VAL 52 HB -0.78 0.10 0.05 -0.04 2.12 1.45 1boiA1 VAL 52 HG13 -1.22 -0.03 -0.03 -0.04 0.97 -0.35 1boiA1 VAL 52 HG23 -0.13 0.03 -0.21 -0.04 0.95 0.60 1boiA1 PRO 53 HA 0.10 0.05 0.33 -0.51 4.44 4.42 1boiA1 PRO 53 HB2 0.10 0.03 0.05 -0.04 2.28 2.41 1boiA1 PRO 53 HB3 0.07 0.03 0.02 -0.04 2.02 2.09 1boiA1 PRO 53 HG2 0.16 0.02 -0.07 -0.04 2.03 2.10 1boiA1 PRO 53 HG3 0.11 -0.00 -0.17 -0.04 2.03 1.92 1boiA1 PRO 53 HD2 0.23 0.05 0.13 -0.04 3.68 4.05 1boiA1 PRO 53 HD3 0.29 0.39 0.20 -0.04 3.65 4.49 1boiA1 GLY 54 H 0.17 0.20 0.06 -0.55 8.43 8.31 1boiA1 GLY 54 HA2 0.08 -0.01 0.26 -0.51 4.01 3.84 1boiA1 GLY 54 HA3 0.07 0.13 0.42 -0.51 4.01 4.12 1boiA1 ALA 55 H 0.18 0.41 -0.49 -0.55 8.40 7.96 1boiA1 ALA 55 HA 0.08 0.12 0.47 -0.75 4.34 4.25 1boiA1 ALA 55 HB3 0.21 -0.03 -0.11 -0.04 1.41 1.44 1boiA1 SER 56 H -0.01 0.57 0.42 -0.55 8.46 8.90 1boiA1 SER 56 HA -0.04 0.15 0.77 -0.75 4.49 4.62 1boiA1 SER 56 HB2 -0.06 0.02 0.10 -0.04 3.95 3.97 1boiA1 SER 56 HB3 -0.12 -0.01 0.05 -0.04 3.93 3.82 1boiA1 PHE 57 H -0.33 0.24 0.19 -0.55 8.34 7.89 1boiA1 PHE 57 HA -0.49 0.09 0.87 -0.75 4.62 4.33 1boiA1 PHE 57 HB2 -1.77 0.04 0.03 -0.04 3.15 1.41 1boiA1 PHE 57 HB3 -0.53 0.00 0.12 -0.04 3.06 2.62 1boiA1 PHE 57 HD2 -0.21 -0.00 -0.06 -0.04 7.28 6.97 1boiA1 PHE 57 HE2 -0.04 -0.11 -0.10 -0.04 7.38 7.09 1boiA1 PHE 57 HZ -0.00 -0.08 -0.06 -0.04 7.32 7.13 1boiA1 PHE 58 H -0.44 0.76 0.33 -0.55 8.34 8.43 1boiA1 PHE 58 HA -0.11 0.16 0.76 -0.75 4.62 4.67 1boiA1 PHE 58 HB2 -0.13 0.05 -0.10 -0.04 3.15 2.93 1boiA1 PHE 58 HB3 -0.24 -0.06 0.08 -0.04 3.06 2.80 1boiA1 PHE 58 HD2 -0.04 -0.03 -0.25 -0.04 7.28 6.92 1boiA1 PHE 58 HE2 -0.10 0.03 -0.15 -0.04 7.38 7.12 1boiA1 PHE 58 HZ 0.02 0.05 -0.08 -0.04 7.32 7.26 1boiA1 ASP 59 H -0.39 0.26 0.05 -0.55 8.40 7.78 1boiA1 ASP 59 HA -0.44 0.10 0.71 -0.75 4.63 4.25 1boiA1 ASP 59 HB2 -0.02 0.12 0.00 -0.04 2.71 2.78 1boiA1 ASP 59 HB3 -0.18 0.01 0.18 -0.04 2.70 2.67 1boiA1 ILE 60 H -0.10 0.29 0.15 -0.55 8.25 8.04 1boiA1 ILE 60 HA -0.00 0.18 0.28 -0.75 4.18 3.89 1boiA1 ILE 60 HB -0.01 0.08 0.09 -0.04 1.89 2.01 1boiA1 ILE 60 HG12 0.19 -0.07 -0.04 -0.04 1.49 1.53 1boiA1 ILE 60 HG13 0.01 0.07 -0.02 -0.04 1.21 1.23 1boiA1 ILE 60 HG23 -0.43 -0.04 -0.14 -0.04 0.93 0.29 1boiA1 ILE 60 HD13 0.27 0.02 -0.06 -0.04 0.88 1.06 1boiA1 GLU 61 H -0.03 0.00 -0.23 -0.55 8.60 7.80 1boiA1 GLU 61 HA -0.10 0.13 0.36 -0.75 4.29 3.93 1boiA1 GLU 61 HB2 0.05 -0.03 -0.09 -0.04 2.09 1.98 1boiA1 GLU 61 HB3 0.03 0.07 -0.00 -0.04 1.99 2.05 1boiA1 GLU 61 HG2 0.07 0.01 -0.04 -0.04 2.34 2.35 1boiA1 GLU 61 HG3 0.33 -0.08 0.03 -0.04 2.34 2.57 1boiA1 GLU 62 H -0.20 0.15 -0.48 -0.55 8.60 7.52 1boiA1 GLU 62 HA -0.13 0.17 0.81 -0.75 4.29 4.38 1boiA1 GLU 62 HB2 -0.30 0.00 0.13 -0.04 2.09 1.88 1boiA1 GLU 62 HB3 -0.30 0.02 -0.03 -0.04 1.99 1.65 1boiA1 GLU 62 HG2 -0.04 -0.10 -0.10 -0.04 2.34 2.07 1boiA1 GLU 62 HG3 -0.02 0.02 0.00 -0.04 2.34 2.30 1boiA1 CYS 63 H -0.52 0.53 0.03 -0.55 8.50 7.99 1boiA1 CYS 63 HA -0.43 0.07 0.41 -0.75 4.58 3.87 1boiA1 CYS 63 HB2 -1.61 -0.04 0.06 -0.04 2.97 1.34 1boiA1 CYS 63 HB3 -0.53 -0.02 0.11 -0.04 2.97 2.49 1boiA1 ARG 64 H -0.14 0.59 0.03 -0.55 8.46 8.39 1boiA1 ARG 64 HA -0.00 0.16 0.47 -0.75 4.34 4.22 1boiA1 ARG 64 HB2 -0.04 -0.01 0.02 -0.04 1.90 1.83 1boiA1 ARG 64 HB3 -0.06 0.15 -0.29 -0.04 1.80 1.56 1boiA1 ARG 64 HG2 -0.10 0.02 -0.58 -0.04 1.67 0.96 1boiA1 ARG 64 HG3 -0.07 -0.12 -0.58 -0.04 1.67 0.86 1boiA1 ARG 64 HD2 -0.08 -0.09 -0.11 -0.04 3.22 2.90 1boiA1 ARG 64 HD3 -0.11 0.02 -0.08 -0.04 3.22 3.01 1boiA1 ASP 65 H 0.00 0.52 -0.13 -0.55 8.40 8.24 1boiA1 ASP 65 HA -0.01 0.03 0.85 -0.75 4.63 4.75 1boiA1 ASP 65 HB2 0.03 0.33 0.02 -0.04 2.71 3.05 1boiA1 ASP 65 HB3 0.01 -0.04 0.13 -0.04 2.70 2.76 1boiA1 LYS 66 H -0.04 0.27 0.11 -0.55 8.42 8.20 1boiA1 LYS 66 HA -0.05 0.13 0.29 -0.75 4.32 3.95 1boiA1 LYS 66 HB2 -0.04 -0.06 0.09 -0.04 1.87 1.82 1boiA1 LYS 66 HB3 -0.04 0.02 0.08 -0.04 1.79 1.81 1boiA1 LYS 66 HG2 -0.06 0.04 -0.02 -0.04 1.46 1.38 1boiA1 LYS 66 HG3 -0.05 -0.01 0.11 -0.04 1.46 1.46 1boiA1 LYS 66 HD2 -0.04 -0.04 0.06 -0.04 1.69 1.63 1boiA1 LYS 66 HD3 -0.06 0.25 0.09 -0.04 1.68 1.92 1boiA1 LYS 66 HE2 -0.03 -0.05 0.04 -0.04 2.99 2.91 1boiA1 LYS 66 HE3 -0.03 -0.04 0.04 -0.04 2.99 2.92 1boiA1 ALA 67 H -0.03 -0.02 -0.27 -0.55 8.40 7.54 1boiA1 ALA 67 HA -0.04 0.18 0.57 -0.75 4.34 4.29 1boiA1 ALA 67 HB3 -0.03 -0.02 0.04 -0.04 1.41 1.36 1boiA1 SER 68 H -0.04 0.18 -0.33 -0.55 8.46 7.72 1boiA1 SER 68 HA -0.09 0.03 0.40 -0.75 4.49 4.08 1boiA1 SER 68 HB2 -0.00 -0.06 0.09 -0.04 3.95 3.94 1boiA1 SER 68 HB3 -0.03 0.20 0.05 -0.04 3.93 4.11 1boiA1 PRO 69 HA -0.18 0.16 0.67 -0.51 4.44 4.59 1boiA1 PRO 69 HB2 -0.46 0.02 0.07 -0.04 2.28 1.87 1boiA1 PRO 69 HB3 -0.25 0.04 0.12 -0.04 2.02 1.88 1boiA1 PRO 69 HG2 -1.39 -0.02 0.04 -0.04 2.03 0.62 1boiA1 PRO 69 HG3 -0.38 0.03 0.07 -0.04 2.03 1.72 1boiA1 PRO 69 HD2 -0.32 -0.02 0.24 -0.04 3.68 3.54 1boiA1 PRO 69 HD3 -0.21 0.23 0.21 -0.04 3.65 3.83 1boiA1 TYR 70 H -0.18 -0.01 -0.29 -0.55 8.29 7.26 1boiA1 TYR 70 HA 0.18 0.19 0.52 -0.75 4.56 4.69 1boiA1 TYR 70 HB2 0.04 -0.04 -0.06 -0.04 3.06 2.96 1boiA1 TYR 70 HB3 0.14 -0.01 0.05 -0.04 2.98 3.11 1boiA1 TYR 70 HD2 0.23 0.03 -0.12 -0.04 7.15 7.24 1boiA1 TYR 70 HE2 -0.06 0.04 -0.04 -0.04 6.85 6.75 1boiA1 GLU 71 H -0.13 0.10 0.13 -0.55 8.60 8.16 1boiA1 GLU 71 HA -0.22 0.11 0.29 -0.75 4.29 3.71 1boiA1 GLU 71 HB2 -0.25 -0.01 0.11 -0.04 2.09 1.89 1boiA1 GLU 71 HB3 -0.26 -0.03 -0.01 -0.04 1.99 1.65 1boiA1 GLU 71 HG2 -0.57 0.07 -0.06 -0.04 2.34 1.74 1boiA1 GLU 71 HG3 -1.56 -0.02 0.05 -0.04 2.34 0.76 1boiA1 VAL 72 H -0.15 0.12 0.13 -0.55 8.24 7.79 1boiA1 VAL 72 HA -0.08 0.06 0.29 -0.75 4.13 3.65 1boiA1 VAL 72 HB -0.20 -0.05 0.04 -0.04 2.12 1.86 1boiA1 VAL 72 HG13 -0.12 -0.02 -0.15 -0.04 0.97 0.65 1boiA1 VAL 72 HG23 -0.03 0.01 -0.03 -0.04 0.95 0.86 1boiA1 MET 73 H -0.01 0.11 -0.11 -0.55 8.47 7.91 1boiA1 MET 73 HA 0.05 0.11 0.55 -0.75 4.52 4.48 1boiA1 MET 73 HB2 0.04 -0.02 0.05 -0.04 2.15 2.17 1boiA1 MET 73 HB3 0.07 -0.01 0.03 -0.04 2.03 2.08 1boiA1 MET 73 HG2 0.06 0.15 -0.44 -0.04 2.63 2.35 1boiA1 MET 73 HG3 0.14 -0.10 -0.10 -0.04 2.56 2.46 1boiA1 MET 73 HE3 0.10 -0.06 -0.05 -0.04 2.10 2.05 1boiA1 LEU 74 H 0.10 0.05 0.13 -0.55 8.37 8.11 1boiA1 LEU 74 HA 0.12 0.15 0.42 -0.75 4.35 4.29 1boiA1 LEU 74 HB2 0.06 -0.12 0.08 -0.04 1.64 1.62 1boiA1 LEU 74 HB3 0.10 0.20 -0.02 -0.04 1.64 1.89 1boiA1 LEU 74 HG 0.19 -0.06 0.08 -0.04 1.64 1.81 1boiA1 LEU 74 HD13 -0.39 -0.00 -0.03 -0.04 0.93 0.46 1boiA1 LEU 74 HD23 -0.14 0.03 0.00 -0.04 0.89 0.74 1boiA1 PRO 75 HA 0.04 0.04 0.40 -0.51 4.44 4.41 1boiA1 PRO 75 HB2 -0.00 -0.10 -0.05 -0.04 2.28 2.09 1boiA1 PRO 75 HB3 -0.01 0.14 -0.21 -0.04 2.02 1.89 1boiA1 PRO 75 HG2 0.10 0.03 -0.15 -0.04 2.03 1.96 1boiA1 PRO 75 HG3 0.10 0.08 -0.21 -0.04 2.03 1.95 1boiA1 PRO 75 HD2 0.24 0.07 0.11 -0.04 3.68 4.06 1boiA1 PRO 75 HD3 0.11 0.35 -0.02 -0.04 3.65 4.04 1boiA1 SER 76 H 0.03 0.07 0.08 -0.55 8.46 8.08 1boiA1 SER 76 HA 0.09 0.17 0.53 -0.75 4.49 4.53 1boiA1 SER 76 HB2 0.03 -0.04 0.12 -0.04 3.95 4.02 1boiA1 SER 76 HB3 0.03 0.12 0.13 -0.04 3.93 4.16 1boiA1 GLU 77 H 0.08 0.17 0.14 -0.55 8.60 8.44 1boiA1 GLU 77 HA -0.26 0.16 0.24 -0.75 4.29 3.67 1boiA1 GLU 77 HB2 0.05 -0.05 0.14 -0.04 2.09 2.19 1boiA1 GLU 77 HB3 0.05 0.17 -0.02 -0.04 1.99 2.15 1boiA1 GLU 77 HG2 0.29 0.04 -0.09 -0.04 2.34 2.54 1boiA1 GLU 77 HG3 0.22 -0.04 0.08 -0.04 2.34 2.56 1boiA1 ALA 78 H -0.00 0.04 -0.10 -0.55 8.40 7.79 1boiA1 ALA 78 HA -0.01 0.13 0.40 -0.75 4.34 4.11 1boiA1 ALA 78 HB3 -0.01 0.01 0.06 -0.04 1.41 1.44 1boiA1 GLY 79 H -0.03 -0.01 -0.24 -0.55 8.43 7.60 1boiA1 GLY 79 HA2 -0.05 0.07 0.43 -0.51 4.01 3.95 1boiA1 GLY 79 HA3 -0.05 0.01 0.25 -0.51 4.01 3.72 1boiA1 PHE 80 H -0.11 0.52 -0.26 -0.55 8.34 7.94 1boiA1 PHE 80 HA -0.26 0.03 0.44 -0.75 4.62 4.07 1boiA1 PHE 80 HB2 -0.84 0.02 -0.04 -0.04 3.15 2.26 1boiA1 PHE 80 HB3 -0.99 0.07 0.04 -0.04 3.06 2.14 1boiA1 PHE 80 HD2 -0.34 -0.00 -0.16 -0.04 7.28 6.73 1boiA1 PHE 80 HE2 -0.50 0.01 -0.15 -0.04 7.38 6.71 1boiA1 PHE 80 HZ -2.10 0.01 -0.19 -0.04 7.32 4.99 1boiA1 ALA 81 H -0.07 0.57 -0.10 -0.55 8.40 8.26 1boiA1 ALA 81 HA 0.02 0.01 0.23 -0.75 4.34 3.84 1boiA1 ALA 81 HB3 0.07 0.05 0.17 -0.04 1.41 1.67 1boiA1 ASP 82 H -0.08 0.51 -0.18 -0.55 8.40 8.11 1boiA1 ASP 82 HA -0.06 0.04 0.35 -0.75 4.63 4.21 1boiA1 ASP 82 HB2 -0.05 0.05 0.17 -0.04 2.71 2.84 1boiA1 ASP 82 HB3 -0.05 -0.02 0.02 -0.04 2.70 2.61 1boiA1 TYR 83 H -0.08 0.42 -0.11 -0.55 8.29 7.97 1boiA1 TYR 83 HA -0.22 0.00 0.34 -0.75 4.56 3.93 1boiA1 TYR 83 HB2 -0.27 0.04 0.15 -0.04 3.06 2.93 1boiA1 TYR 83 HB3 -0.47 0.08 0.17 -0.04 2.98 2.72 1boiA1 TYR 83 HD2 -0.42 0.03 -0.06 -0.04 7.15 6.65 1boiA1 TYR 83 HE2 -0.79 -0.04 -0.00 -0.04 6.85 5.98 1boiA1 VAL 84 H -0.48 0.62 -0.14 -0.55 8.24 7.69 1boiA1 VAL 84 HA -0.33 -0.02 0.29 -0.75 4.13 3.32 1boiA1 VAL 84 HB -0.95 0.15 0.04 -0.04 2.12 1.32 1boiA1 VAL 84 HG13 -0.82 0.01 -0.19 -0.04 0.97 -0.07 1boiA1 VAL 84 HG23 -1.04 -0.04 -0.07 -0.04 0.95 -0.24 1boiA1 GLY 85 H -0.21 0.61 -0.11 -0.55 8.43 8.17 1boiA1 GLY 85 HA2 -0.03 0.07 0.34 -0.51 4.01 3.88 1boiA1 GLY 85 HA3 -0.05 0.09 0.39 -0.51 4.01 3.93 1boiA1 SER 86 H -0.20 0.54 -0.17 -0.55 8.46 8.08 1boiA1 SER 86 HA -0.10 -0.02 0.34 -0.75 4.49 3.95 1boiA1 SER 86 HB2 -0.17 -0.05 0.11 -0.04 3.95 3.79 1boiA1 SER 86 HB3 -0.13 -0.09 0.13 -0.04 3.93 3.80 1boiA1 LEU 87 H -0.23 0.36 -0.49 -0.55 8.37 7.46 1boiA1 LEU 87 HA -0.14 0.09 0.62 -0.75 4.35 4.16 1boiA1 LEU 87 HB2 -0.24 0.12 0.09 -0.04 1.64 1.56 1boiA1 LEU 87 HB3 -0.11 -0.06 0.05 -0.04 1.64 1.47 1boiA1 LEU 87 HG -0.18 -0.06 -0.01 -0.04 1.64 1.35 1boiA1 LEU 87 HD13 -0.45 0.05 -0.11 -0.04 0.93 0.39 1boiA1 LEU 87 HD23 -0.29 -0.01 -0.11 -0.04 0.89 0.44 1boiA1 GLY 88 H -0.08 0.44 -0.37 -0.55 8.43 7.87 1boiA1 GLY 88 HA2 -0.02 0.08 0.24 -0.51 4.01 3.81 1boiA1 GLY 88 HA3 -0.02 -0.01 0.32 -0.51 4.01 3.79 1boiA1 ILE 89 H -0.04 0.37 -0.15 -0.55 8.25 7.88 1boiA1 ILE 89 HA 0.04 0.16 0.69 -0.75 4.18 4.32 1boiA1 ILE 89 HB -0.08 -0.01 -0.12 -0.04 1.89 1.64 1boiA1 ILE 89 HG12 -0.03 0.00 -0.21 -0.04 1.49 1.21 1boiA1 ILE 89 HG13 -0.03 0.11 -0.46 -0.04 1.21 0.79 1boiA1 ILE 89 HG23 0.06 -0.02 -0.26 -0.04 0.93 0.67 1boiA1 ILE 89 HD13 0.04 -0.03 -0.15 -0.04 0.88 0.70 1boiA1 SER 90 H 0.11 0.21 0.10 -0.55 8.46 8.34 1boiA1 SER 90 HA 0.21 0.32 0.80 -0.75 4.49 5.07 1boiA1 SER 90 HB2 0.07 0.05 0.24 -0.04 3.95 4.26 1boiA1 SER 90 HB3 0.07 0.05 -0.02 -0.04 3.93 4.00 1boiA1 ASN 91 H 0.02 0.21 0.23 -0.55 8.53 8.44 1boiA1 ASN 91 HA 0.09 0.15 0.36 -0.75 4.76 4.61 1boiA1 ASN 91 HB2 -0.04 -0.04 0.16 -0.04 2.88 2.92 1boiA1 ASN 91 HB3 -0.02 0.04 0.10 -0.04 2.79 2.87 1boiA1 ASN 91 HD21 -0.61 0.32 0.13 -0.04 7.03 6.83 1boiA1 ASN 91 HD22 -0.17 0.04 0.08 -0.04 7.74 7.65 1boiA1 ASP 92 H 0.10 -0.02 -0.28 -0.55 8.40 7.65 1boiA1 ASP 92 HA 0.09 0.18 0.73 -0.75 4.63 4.87 1boiA1 ASP 92 HB2 0.07 -0.02 0.01 -0.04 2.71 2.73 1boiA1 ASP 92 HB3 0.06 0.03 0.10 -0.04 2.70 2.85 1boiA1 THR 93 H 0.21 0.24 -0.33 -0.55 8.28 7.84 1boiA1 THR 93 HA 0.14 0.11 0.55 -0.75 4.39 4.43 1boiA1 THR 93 HB 0.13 0.04 0.04 -0.04 4.32 4.49 1boiA1 THR 93 HG23 0.07 0.02 -0.35 -0.04 1.22 0.92 1boiA1 HIS 94 H 0.23 0.52 0.24 -0.55 8.41 8.85 1boiA1 HIS 94 HA 0.09 0.26 0.76 -0.75 4.63 4.99 1boiA1 HIS 94 HB2 0.09 -0.03 0.12 -0.04 3.26 3.40 1boiA1 HIS 94 HB3 0.13 0.09 0.27 -0.04 3.20 3.65 1boiA1 HIS 94 HD2 0.03 0.13 -0.32 -0.04 6.97 6.77 1boiA1 HIS 94 HE1 -0.38 -0.08 -0.16 -0.04 7.75 7.09 1boiA1 VAL 95 H 0.22 0.58 0.28 -0.55 8.24 8.78 1boiA1 VAL 95 HA -0.09 0.21 0.76 -0.75 4.13 4.26 1boiA1 VAL 95 HB -0.34 -0.04 0.09 -0.04 2.12 1.79 1boiA1 VAL 95 HG13 -0.51 -0.03 -0.23 -0.04 0.97 0.15 1boiA1 VAL 95 HG23 -0.29 0.05 -0.20 -0.04 0.95 0.47 1boiA1 VAL 96 H -0.07 0.68 0.38 -0.55 8.24 8.67 1boiA1 VAL 96 HA 0.00 0.22 0.92 -0.75 4.13 4.52 1boiA1 VAL 96 HB 0.05 -0.02 0.05 -0.04 2.12 2.16 1boiA1 VAL 96 HG13 0.14 -0.04 -0.28 -0.04 0.97 0.74 1boiA1 VAL 96 HG23 -0.07 0.01 -0.29 -0.04 0.95 0.57 1boiA1 VAL 97 H 0.05 0.69 0.38 -0.55 8.24 8.81 1boiA1 VAL 97 HA -0.04 0.25 1.05 -0.75 4.13 4.64 1boiA1 VAL 97 HB -0.04 0.06 -0.16 -0.04 2.12 1.94 1boiA1 VAL 97 HG13 0.09 0.05 0.03 -0.04 0.97 1.09 1boiA1 VAL 97 HG23 -0.04 -0.05 -0.04 -0.04 0.95 0.77 1boiA1 TYR 98 H -0.20 0.76 0.49 -0.55 8.29 8.80 1boiA1 TYR 98 HA 0.06 0.11 0.75 -0.75 4.56 4.72 1boiA1 TYR 98 HB2 0.11 -0.10 0.22 -0.04 3.06 3.25 1boiA1 TYR 98 HB3 0.05 0.07 -0.02 -0.04 2.98 3.04 1boiA1 TYR 98 HD2 0.00 -0.04 -0.21 -0.04 7.15 6.87 1boiA1 TYR 98 HE2 -0.41 0.05 -0.15 -0.04 6.85 6.30 1boiA1 ASP 99 H 0.29 0.34 0.37 -0.55 8.40 8.85 1boiA1 ASP 99 HA 0.05 0.14 0.61 -0.75 4.63 4.68 1boiA1 ASP 99 HB2 0.14 -0.01 0.12 -0.04 2.71 2.91 1boiA1 ASP 99 HB3 0.12 0.14 -0.15 -0.04 2.70 2.77 1boiA1 GLY 100 H 0.28 0.16 0.11 -0.55 8.43 8.43 1boiA1 GLY 100 HA2 0.40 0.10 0.92 -0.51 4.01 4.92 1boiA1 GLY 100 HA3 0.38 0.15 0.35 -0.51 4.01 4.38 1boiA1 ASP 101 H 0.31 -0.01 -0.30 -0.55 8.40 7.86 1boiA1 ASP 101 HA 0.37 0.14 0.46 -0.75 4.63 4.85 1boiA1 ASP 101 HB2 0.36 -0.07 0.06 -0.04 2.71 3.01 1boiA1 ASP 101 HB3 0.34 -0.07 -0.15 -0.04 2.70 2.78 1boiA1 ASP 102 H 0.15 0.14 0.17 -0.55 8.40 8.32 1boiA1 ASP 102 HA 0.10 0.16 0.33 -0.75 4.63 4.47 1boiA1 ASP 102 HB2 0.10 -0.07 0.10 -0.04 2.71 2.79 1boiA1 ASP 102 HB3 0.07 0.11 0.04 -0.04 2.70 2.87 1boiA1 LEU 103 H 0.21 -0.08 -0.37 -0.55 8.37 7.59 1boiA1 LEU 103 HA 0.10 0.21 0.50 -0.75 4.35 4.41 1boiA1 LEU 103 HB2 0.31 -0.11 -0.10 -0.04 1.64 1.69 1boiA1 LEU 103 HB3 0.17 0.11 0.05 -0.04 1.64 1.93 1boiA1 LEU 103 HG 0.27 -0.12 -0.01 -0.04 1.64 1.73 1boiA1 LEU 103 HD13 0.43 -0.00 0.01 -0.04 0.93 1.32 1boiA1 LEU 103 HD23 0.08 0.04 -0.03 -0.04 0.89 0.94 1boiA1 GLY 104 H 0.17 0.35 -0.39 -0.55 8.43 8.01 1boiA1 GLY 104 HA2 0.06 0.08 0.29 -0.51 4.01 3.93 1boiA1 GLY 104 HA3 0.03 0.35 0.88 -0.51 4.01 4.76 1boiA1 SER 105 H 0.24 0.25 -0.42 -0.55 8.46 7.98 1boiA1 SER 105 HA 0.21 -0.08 0.61 -0.75 4.49 4.48 1boiA1 SER 105 HB2 0.09 0.15 -0.32 -0.04 3.95 3.83 1boiA1 SER 105 HB3 0.17 0.08 -0.06 -0.04 3.93 4.08 1boiA1 PHE 106 H 0.38 -0.08 0.05 -0.55 8.34 8.14 1boiA1 PHE 106 HA 0.27 0.27 0.59 -0.75 4.62 4.99 1boiA1 PHE 106 HB2 0.26 -0.05 -0.04 -0.04 3.15 3.29 1boiA1 PHE 106 HB3 0.30 -0.11 0.19 -0.04 3.06 3.41 1boiA1 PHE 106 HD2 0.17 0.01 -0.13 -0.04 7.28 7.29 1boiA1 PHE 106 HE2 0.12 0.01 -0.02 -0.04 7.38 7.46 1boiA1 PHE 106 HZ 0.01 0.02 0.01 -0.04 7.32 7.31 1boiA1 TYR 107 H 0.57 0.05 0.15 -0.55 8.29 8.51 1boiA1 TYR 107 HA 0.18 0.18 0.61 -0.75 4.56 4.78 1boiA1 TYR 107 HB2 0.12 -0.10 0.16 -0.04 3.06 3.20 1boiA1 TYR 107 HB3 0.08 0.17 0.08 -0.04 2.98 3.27 1boiA1 TYR 107 HD2 0.17 -0.04 0.02 -0.04 7.15 7.26 1boiA1 TYR 107 HE2 0.00 0.04 -0.07 -0.04 6.85 6.78 1boiA1 ALA 108 H 0.19 -0.11 -0.21 -0.55 8.40 7.72 1boiA1 ALA 108 HA 0.08 0.08 -0.04 -0.75 4.34 3.70 1boiA1 ALA 108 HB3 0.07 0.01 -0.10 -0.04 1.41 1.35 1boiA1 PRO 109 HA 0.04 0.11 0.38 -0.51 4.44 4.46 1boiA1 PRO 109 HB2 -0.15 0.02 -0.21 -0.04 2.28 1.89 1boiA1 PRO 109 HB3 -0.26 0.15 -0.17 -0.04 2.02 1.70 1boiA1 PRO 109 HG2 -1.25 0.07 -0.14 -0.04 2.03 0.67 1boiA1 PRO 109 HG3 -0.42 0.08 -0.09 -0.04 2.03 1.56 1boiA1 PRO 109 HD2 -0.04 0.32 -0.36 -0.04 3.68 3.55 1boiA1 PRO 109 HD3 -0.06 -0.10 -0.11 -0.04 3.65 3.33 1boiA1 ARG 110 H 0.05 0.26 -0.28 -0.55 8.46 7.94 1boiA1 ARG 110 HA 0.18 0.07 0.43 -0.75 4.34 4.27 1boiA1 ARG 110 HB2 -0.09 -0.06 0.17 -0.04 1.90 1.87 1boiA1 ARG 110 HB3 0.04 0.17 0.19 -0.04 1.80 2.17 1boiA1 ARG 110 HG2 0.04 -0.06 -0.03 -0.04 1.67 1.58 1boiA1 ARG 110 HG3 0.16 0.01 -0.23 -0.04 1.67 1.57 1boiA1 ARG 110 HD2 0.31 -0.05 0.12 -0.04 3.22 3.55 1boiA1 ARG 110 HD3 -0.02 0.11 -0.01 -0.04 3.22 3.25 1boiA1 VAL 111 H 0.12 0.32 -0.18 -0.55 8.24 7.95 1boiA1 VAL 111 HA 0.02 0.05 0.36 -0.75 4.13 3.81 1boiA1 VAL 111 HB -0.01 0.08 0.06 -0.04 2.12 2.21 1boiA1 VAL 111 HG13 -0.40 0.01 -0.16 -0.04 0.97 0.38 1boiA1 VAL 111 HG23 -0.15 0.00 -0.05 -0.04 0.95 0.71 1boiA1 TRP 112 H 0.33 0.37 -0.10 -0.55 7.97 8.02 1boiA1 TRP 112 HA 0.08 0.05 0.33 -0.75 4.62 4.32 1boiA1 TRP 112 HB2 -0.01 -0.03 -0.07 -0.04 3.23 3.07 1boiA1 TRP 112 HB3 0.01 -0.01 0.10 -0.04 3.23 3.30 1boiA1 TRP 112 HD1 -0.07 -0.04 -0.45 -0.04 7.22 6.63 1boiA1 TRP 112 HE1 -0.31 0.14 0.05 -0.04 10.20 10.04 1boiA1 TRP 112 HE3 0.06 0.11 0.01 -0.04 7.59 7.73 1boiA1 TRP 112 HZ2 -0.98 0.06 -0.01 -0.04 7.44 6.47 1boiA1 TRP 112 HZ3 0.04 -0.07 -0.11 -0.04 7.13 6.96 1boiA1 TRP 112 HH2 0.01 0.09 -0.26 -0.04 7.19 7.00 1boiA1 TRP 113 H 0.53 0.52 -0.23 -0.55 7.97 8.24 1boiA1 TRP 113 HA -0.54 0.06 0.32 -0.75 4.62 3.71 1boiA1 TRP 113 HB2 0.10 -0.03 0.11 -0.04 3.23 3.37 1boiA1 TRP 113 HB3 0.03 0.10 0.20 -0.04 3.23 3.52 1boiA1 TRP 113 HD1 -0.16 0.06 0.04 -0.04 7.22 7.12 1boiA1 TRP 113 HE1 -0.10 0.32 0.16 -0.04 10.20 10.55 1boiA1 TRP 113 HE3 -0.05 0.13 0.03 -0.04 7.59 7.66 1boiA1 TRP 113 HZ2 -0.11 0.05 0.07 -0.04 7.44 7.41 1boiA1 TRP 113 HZ3 -0.08 -0.00 0.01 -0.04 7.13 7.01 1boiA1 TRP 113 HH2 -0.10 -0.11 0.04 -0.04 7.19 6.98 1boiA1 MET 114 H 0.15 0.54 -0.10 -0.55 8.47 8.51 1boiA1 MET 114 HA -0.82 -0.06 0.31 -0.75 4.52 3.20 1boiA1 MET 114 HB2 -0.01 0.13 0.18 -0.04 2.15 2.41 1boiA1 MET 114 HB3 -0.16 -0.06 -0.04 -0.04 2.03 1.74 1boiA1 MET 114 HG2 -0.02 -0.08 0.02 -0.04 2.63 2.51 1boiA1 MET 114 HG3 0.26 0.19 0.05 -0.04 2.56 3.01 1boiA1 MET 114 HE3 0.29 0.03 -0.02 -0.04 2.10 2.35 1boiA1 PHE 115 H 0.11 0.53 -0.22 -0.55 8.34 8.21 1boiA1 PHE 115 HA 0.01 -0.03 0.31 -0.75 4.62 4.16 1boiA1 PHE 115 HB2 -0.01 0.13 0.10 -0.04 3.15 3.32 1boiA1 PHE 115 HB3 0.17 0.08 -0.09 -0.04 3.06 3.18 1boiA1 PHE 115 HD2 0.05 0.11 -0.11 -0.04 7.28 7.29 1boiA1 PHE 115 HE2 -0.32 -0.04 -0.16 -0.04 7.38 6.83 1boiA1 PHE 115 HZ -0.12 -0.01 -0.14 -0.04 7.32 7.00 1boiA1 ARG 116 H -0.28 0.42 -0.13 -0.55 8.46 7.92 1boiA1 ARG 116 HA -0.14 0.12 0.39 -0.75 4.34 3.95 1boiA1 ARG 116 HB2 -0.55 0.07 0.19 -0.04 1.90 1.57 1boiA1 ARG 116 HB3 -0.33 -0.06 0.04 -0.04 1.80 1.41 1boiA1 ARG 116 HG2 -0.34 0.04 0.08 -0.04 1.67 1.40 1boiA1 ARG 116 HG3 -0.55 0.10 0.10 -0.04 1.67 1.29 1boiA1 ARG 116 HD2 -1.41 0.01 -0.00 -0.04 3.22 1.77 1boiA1 ARG 116 HD3 -1.71 -0.08 -0.07 -0.04 3.22 1.31 1boiA1 VAL 117 H -0.87 0.73 0.03 -0.55 8.24 7.59 1boiA1 VAL 117 HA -0.49 0.05 0.52 -0.75 4.13 3.45 1boiA1 VAL 117 HB -1.79 0.09 0.05 -0.04 2.12 0.43 1boiA1 VAL 117 HG13 -1.58 0.01 -0.08 -0.04 0.97 -0.71 1boiA1 VAL 117 HG23 -0.54 -0.05 -0.04 -0.04 0.95 0.28 1boiA1 PHE 118 H -0.40 0.41 -0.56 -0.55 8.34 7.24 1boiA1 PHE 118 HA -0.22 0.05 0.72 -0.75 4.62 4.41 1boiA1 PHE 118 HB2 -0.64 0.20 0.07 -0.04 3.15 2.75 1boiA1 PHE 118 HB3 -0.11 -0.15 0.14 -0.04 3.06 2.89 1boiA1 PHE 118 HD2 -0.94 0.06 -0.15 -0.04 7.28 6.22 1boiA1 PHE 118 HE2 -0.32 -0.09 -0.15 -0.04 7.38 6.78 1boiA1 PHE 118 HZ -0.15 0.23 -0.20 -0.04 7.32 7.16 1boiA1 GLY 119 H -0.11 0.50 -0.30 -0.55 8.43 7.98 1boiA1 GLY 119 HA2 -0.03 -0.01 0.30 -0.51 4.01 3.76 1boiA1 GLY 119 HA3 0.02 0.00 0.41 -0.51 4.01 3.93 1boiA1 HIS 120 H 0.23 0.70 -0.08 -0.55 8.41 8.72 1boiA1 HIS 120 HA 0.09 0.09 0.87 -0.75 4.63 4.92 1boiA1 HIS 120 HB2 0.58 -0.00 -0.05 -0.04 3.26 3.75 1boiA1 HIS 120 HB3 0.45 -0.06 -0.05 -0.04 3.20 3.49 1boiA1 HIS 120 HD2 0.03 -0.10 -0.33 -0.04 6.97 6.53 1boiA1 HIS 120 HE1 0.15 0.03 -0.10 -0.04 7.75 7.79 1boiA1 ARG 121 H -0.17 0.17 0.11 -0.55 8.46 8.02 1boiA1 ARG 121 HA -0.12 0.17 0.66 -0.75 4.34 4.29 1boiA1 ARG 121 HB2 -0.04 0.01 0.08 -0.04 1.90 1.90 1boiA1 ARG 121 HB3 -0.06 0.01 0.04 -0.04 1.80 1.75 1boiA1 ARG 121 HG2 -0.12 -0.00 0.11 -0.04 1.67 1.62 1boiA1 ARG 121 HG3 -0.10 0.02 -0.16 -0.04 1.67 1.39 1boiA1 ARG 121 HD2 -0.04 -0.00 0.02 -0.04 3.22 3.16 1boiA1 ARG 121 HD3 -0.05 -0.02 -0.00 -0.04 3.22 3.11 1boiA1 THR 122 H -0.52 0.12 -0.08 -0.55 8.28 7.24 1boiA1 THR 122 HA -0.12 0.12 0.63 -0.75 4.39 4.26 1boiA1 THR 122 HB -0.07 -0.03 0.11 -0.04 4.32 4.29 1boiA1 THR 122 HG23 -0.12 -0.02 -0.03 -0.04 1.22 1.01 1boiA1 VAL 123 H 0.02 0.56 0.16 -0.55 8.24 8.42 1boiA1 VAL 123 HA 0.15 0.24 0.77 -0.75 4.13 4.54 1boiA1 VAL 123 HB 0.05 0.02 -0.26 -0.04 2.12 1.89 1boiA1 VAL 123 HG13 -0.10 0.02 -0.08 -0.04 0.97 0.77 1boiA1 VAL 123 HG23 0.05 -0.03 -0.11 -0.04 0.95 0.82 1boiA1 SER 124 H 0.15 0.59 0.35 -0.55 8.46 9.00 1boiA1 SER 124 HA 0.14 0.27 0.73 -0.75 4.49 4.88 1boiA1 SER 124 HB2 0.12 -0.06 -0.11 -0.04 3.95 3.85 1boiA1 SER 124 HB3 0.02 -0.05 -0.29 -0.04 3.93 3.58 1boiA1 VAL 125 H -0.12 0.73 0.35 -0.55 8.24 8.66 1boiA1 VAL 125 HA 0.02 0.21 0.94 -0.75 4.13 4.54 1boiA1 VAL 125 HB -0.25 0.10 0.15 -0.04 2.12 2.08 1boiA1 VAL 125 HG13 -0.05 -0.02 -0.09 -0.04 0.97 0.76 1boiA1 VAL 125 HG23 -0.25 -0.01 -0.16 -0.04 0.95 0.49 1boiA1 LEU 126 H 0.11 0.57 0.31 -0.55 8.37 8.81 1boiA1 LEU 126 HA 0.14 0.14 0.59 -0.75 4.35 4.46 1boiA1 LEU 126 HB2 0.19 0.08 0.04 -0.04 1.64 1.92 1boiA1 LEU 126 HB3 0.18 -0.20 0.17 -0.04 1.64 1.74 1boiA1 LEU 126 HG 0.14 0.05 -0.14 -0.04 1.64 1.64 1boiA1 LEU 126 HD13 0.06 -0.02 -0.20 -0.04 0.93 0.74 1boiA1 LEU 126 HD23 0.26 0.03 -0.32 -0.04 0.89 0.82 1boiA1 ASN 127 H 0.12 0.77 0.38 -0.55 8.53 9.27 1boiA1 ASN 127 HA 0.10 0.02 0.55 -0.75 4.76 4.68 1boiA1 ASN 127 HB2 0.09 0.06 0.13 -0.04 2.88 3.12 1boiA1 ASN 127 HB3 0.20 -0.06 0.21 -0.04 2.79 3.09 1boiA1 ASN 127 HD21 0.18 0.05 0.03 -0.04 7.03 7.25 1boiA1 ASN 127 HD22 0.13 0.00 -0.00 -0.04 7.74 7.82 1boiA1 GLY 128 H 0.02 0.24 0.27 -0.55 8.43 8.43 1boiA1 GLY 128 HA2 -0.65 0.12 0.20 -0.51 4.01 3.16 1boiA1 GLY 128 HA3 -0.28 0.11 0.77 -0.51 4.01 4.11 1boiA1 GLY 129 H 0.11 0.35 -0.13 -0.55 8.43 8.21 1boiA1 GLY 129 HA2 0.21 -0.04 0.53 -0.51 4.01 4.19 1boiA1 GLY 129 HA3 0.17 0.19 0.67 -0.51 4.01 4.53 1boiA1 PHE 130 H 0.39 0.43 0.34 -0.55 8.34 8.95 1boiA1 PHE 130 HA -0.03 0.10 0.40 -0.75 4.62 4.33 1boiA1 PHE 130 HB2 0.30 -0.05 -0.07 -0.04 3.15 3.28 1boiA1 PHE 130 HB3 0.19 -0.02 0.00 -0.04 3.06 3.19 1boiA1 PHE 130 HD2 -0.26 -0.03 -0.08 -0.04 7.28 6.87 1boiA1 PHE 130 HE2 -0.16 0.06 -0.17 -0.04 7.38 7.07 1boiA1 PHE 130 HZ 0.10 0.06 -0.38 -0.04 7.32 7.05 1boiA1 ARG 131 H 0.23 0.09 -0.02 -0.55 8.46 8.21 1boiA1 ARG 131 HA 0.07 0.04 0.37 -0.75 4.34 4.06 1boiA1 ARG 131 HB2 0.11 -0.02 -0.01 -0.04 1.90 1.93 1boiA1 ARG 131 HB3 0.07 0.11 0.12 -0.04 1.80 2.05 1boiA1 ARG 131 HG2 -0.00 0.04 -0.28 -0.04 1.67 1.38 1boiA1 ARG 131 HG3 0.03 -0.06 -0.02 -0.04 1.67 1.59 1boiA1 ARG 131 HD2 0.05 -0.02 -0.01 -0.04 3.22 3.20 1boiA1 ARG 131 HD3 -0.00 0.02 -0.13 -0.04 3.22 3.07 1boiA1 ASN 132 H 0.03 0.45 -0.34 -0.55 8.53 8.14 1boiA1 ASN 132 HA 0.02 0.09 0.55 -0.75 4.76 4.66 1boiA1 ASN 132 HB2 -0.02 0.05 0.02 -0.04 2.88 2.89 1boiA1 ASN 132 HB3 0.16 -0.06 0.00 -0.04 2.79 2.85 1boiA1 ASN 132 HD21 -0.47 0.43 0.14 -0.04 7.03 7.09 1boiA1 ASN 132 HD22 -0.37 0.26 0.18 -0.04 7.74 7.77 1boiA1 TRP 133 H 0.24 0.35 -0.18 -0.55 7.97 7.84 1boiA1 TRP 133 HA 0.13 -0.02 0.37 -0.75 4.62 4.35 1boiA1 TRP 133 HB2 -0.02 -0.03 0.06 -0.04 3.23 3.19 1boiA1 TRP 133 HB3 -0.35 0.08 0.14 -0.04 3.23 3.07 1boiA1 TRP 133 HD1 -0.44 -0.00 -0.31 -0.04 7.22 6.43 1boiA1 TRP 133 HE1 0.06 0.51 -0.31 -0.04 10.20 10.42 1boiA1 TRP 133 HE3 0.01 -0.09 -0.02 -0.04 7.59 7.44 1boiA1 TRP 133 HZ2 0.04 0.17 -0.01 -0.04 7.44 7.59 1boiA1 TRP 133 HZ3 -0.10 -0.07 -0.10 -0.04 7.13 6.82 1boiA1 TRP 133 HH2 -0.08 0.03 -0.16 -0.04 7.19 6.95 1boiA1 LEU 134 H -0.11 0.58 -0.15 -0.55 8.37 8.14 1boiA1 LEU 134 HA -0.15 0.09 0.36 -0.75 4.35 3.89 1boiA1 LEU 134 HB2 -0.19 0.17 0.13 -0.04 1.64 1.70 1boiA1 LEU 134 HB3 -0.09 0.01 -0.04 -0.04 1.64 1.48 1boiA1 LEU 134 HG -0.09 -0.01 -0.04 -0.04 1.64 1.45 1boiA1 LEU 134 HD13 -0.37 0.01 -0.10 -0.04 0.93 0.42 1boiA1 LEU 134 HD23 -0.15 -0.02 -0.11 -0.04 0.89 0.57 1boiA1 LYS 135 H -0.05 0.44 -0.07 -0.55 8.42 8.19 1boiA1 LYS 135 HA -0.05 -0.01 0.33 -0.75 4.32 3.83 1boiA1 LYS 135 HB2 -0.01 0.10 0.16 -0.04 1.87 2.09 1boiA1 LYS 135 HB3 0.00 0.02 0.13 -0.04 1.79 1.90 1boiA1 LYS 135 HG2 -0.01 -0.00 0.01 -0.04 1.46 1.42 1boiA1 LYS 135 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.44 1boiA1 LYS 135 HD2 0.06 -0.01 -0.01 -0.04 1.69 1.68 1boiA1 LYS 135 HD3 0.03 -0.04 0.00 -0.04 1.68 1.63 1boiA1 LYS 135 HE2 0.02 -0.03 0.00 -0.04 2.99 2.95 1boiA1 LYS 135 HE3 0.02 0.04 -0.03 -0.04 2.99 2.98 1boiA1 GLU 136 H -0.12 0.56 -0.28 -0.55 8.60 8.22 1boiA1 GLU 136 HA -0.18 0.04 0.49 -0.75 4.29 3.90 1boiA1 GLU 136 HB2 -0.28 0.13 0.08 -0.04 2.09 1.98 1boiA1 GLU 136 HB3 -0.50 -0.07 0.10 -0.04 1.99 1.47 1boiA1 GLU 136 HG2 -0.04 -0.03 0.00 -0.04 2.34 2.23 1boiA1 GLU 136 HG3 0.01 0.01 0.00 -0.04 2.34 2.32 1boiA1 GLY 137 H -0.25 0.52 -0.48 -0.55 8.43 7.68 1boiA1 GLY 137 HA2 -0.19 0.03 0.28 -0.51 4.01 3.61 1boiA1 GLY 137 HA3 -0.23 -0.05 0.25 -0.51 4.01 3.48 1boiA1 HIS 138 H -0.62 0.40 -0.11 -0.55 8.41 7.53 1boiA1 HIS 138 HA -0.42 0.10 0.60 -0.75 4.63 4.17 1boiA1 HIS 138 HB2 -2.30 -0.03 0.04 -0.04 3.26 0.93 1boiA1 HIS 138 HB3 -1.84 0.01 0.04 -0.04 3.20 1.37 1boiA1 HIS 138 HD2 -0.36 0.05 -0.02 -0.04 6.97 6.59 1boiA1 HIS 138 HE1 -0.16 -0.14 -0.13 -0.04 7.75 7.27 1boiA1 PRO 139 HA 0.07 0.05 0.36 -0.51 4.44 4.41 1boiA1 PRO 139 HB2 0.14 0.03 -0.05 -0.04 2.28 2.36 1boiA1 PRO 139 HB3 0.06 0.01 0.11 -0.04 2.02 2.16 1boiA1 PRO 139 HG2 0.25 -0.00 0.08 -0.04 2.03 2.32 1boiA1 PRO 139 HG3 0.07 0.04 0.08 -0.04 2.03 2.18 1boiA1 PRO 139 HD2 -0.10 0.02 0.24 -0.04 3.68 3.80 1boiA1 PRO 139 HD3 -0.02 0.17 0.21 -0.04 3.65 3.97 1boiA1 VAL 140 H 0.11 0.25 0.23 -0.55 8.24 8.29 1boiA1 VAL 140 HA 0.23 0.28 0.79 -0.75 4.13 4.67 1boiA1 VAL 140 HB 0.22 -0.05 -0.00 -0.04 2.12 2.24 1boiA1 VAL 140 HG13 0.31 0.02 -0.33 -0.04 0.97 0.93 1boiA1 VAL 140 HG23 0.08 -0.01 -0.10 -0.04 0.95 0.88 1boiA1 THR 141 H -0.18 0.53 0.29 -0.55 8.28 8.37 1boiA1 THR 141 HA -0.07 0.18 1.00 -0.75 4.39 4.74 1boiA1 THR 141 HB -0.25 0.12 -0.27 -0.04 4.32 3.88 1boiA1 THR 141 HG23 -0.03 -0.02 0.11 -0.04 1.22 1.23 1boiA1 SER 142 H -0.10 0.04 0.18 -0.55 8.46 8.04 1boiA1 SER 142 HA -0.15 0.27 0.53 -0.75 4.49 4.39 1boiA1 SER 142 HB2 -0.03 -0.03 0.11 -0.04 3.95 3.95 1boiA1 SER 142 HB3 -0.05 0.19 0.19 -0.04 3.93 4.22 1boiA1 GLU 143 H -0.06 -0.11 0.02 -0.55 8.60 7.90 1boiA1 GLU 143 HA 0.03 0.09 0.33 -0.75 4.29 3.99 1boiA1 GLU 143 HB2 0.02 -0.05 0.07 -0.04 2.09 2.09 1boiA1 GLU 143 HB3 0.03 0.10 0.05 -0.04 1.99 2.13 1boiA1 GLU 143 HG2 -0.01 -0.11 0.09 -0.04 2.34 2.27 1boiA1 GLU 143 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 1boiA1 PRO 144 HA 0.08 0.07 0.35 -0.51 4.44 4.43 1boiA1 PRO 144 HB2 0.04 -0.01 -0.09 -0.04 2.28 2.18 1boiA1 PRO 144 HB3 0.04 0.03 0.04 -0.04 2.02 2.09 1boiA1 PRO 144 HG2 0.03 -0.02 0.07 -0.04 2.03 2.06 1boiA1 PRO 144 HG3 0.03 0.08 0.10 -0.04 2.03 2.20 1boiA1 PRO 144 HD2 0.04 0.07 0.16 -0.04 3.68 3.90 1boiA1 PRO 144 HD3 0.03 0.06 0.24 -0.04 3.65 3.93 1boiA1 SER 145 H 0.08 0.15 0.14 -0.55 8.46 8.28 1boiA1 SER 145 HA 0.07 0.06 0.69 -0.75 4.49 4.56 1boiA1 SER 145 HB2 0.07 -0.06 0.05 -0.04 3.95 3.98 1boiA1 SER 145 HB3 0.06 0.09 -0.16 -0.04 3.93 3.87 1boiA1 ARG 146 H 0.03 0.19 -0.07 -0.55 8.46 8.06 1boiA1 ARG 146 HA 0.00 0.20 0.78 -0.75 4.34 4.57 1boiA1 ARG 146 HB2 0.02 -0.01 -0.21 -0.04 1.90 1.66 1boiA1 ARG 146 HB3 0.01 -0.04 0.15 -0.04 1.80 1.88 1boiA1 ARG 146 HG2 -0.00 0.01 -0.02 -0.04 1.67 1.63 1boiA1 ARG 146 HG3 0.00 0.06 0.05 -0.04 1.67 1.74 1boiA1 ARG 146 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 1boiA1 ARG 146 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.12 1boiA1 PRO 147 HA 0.00 0.03 0.68 -0.51 4.44 4.64 1boiA1 PRO 147 HB2 -0.02 0.14 -0.17 -0.04 2.28 2.19 1boiA1 PRO 147 HB3 -0.00 -0.01 -0.03 -0.04 2.02 1.94 1boiA1 PRO 147 HG2 -0.05 0.11 -0.18 -0.04 2.03 1.87 1boiA1 PRO 147 HG3 -0.04 0.10 -0.11 -0.04 2.03 1.93 1boiA1 PRO 147 HD2 -0.02 0.11 0.04 -0.04 3.68 3.77 1boiA1 PRO 147 HD3 -0.00 0.05 -0.34 -0.04 3.65 3.32 1boiA1 GLU 148 H -0.00 0.05 0.12 -0.55 8.60 8.22 1boiA1 GLU 148 HA -0.01 0.06 0.48 -0.75 4.29 4.07 1boiA1 GLU 148 HB2 0.00 0.07 0.05 -0.04 2.09 2.18 1boiA1 GLU 148 HB3 0.00 -0.04 0.12 -0.04 1.99 2.03 1boiA1 GLU 148 HG2 0.01 -0.04 0.05 -0.04 2.34 2.31 1boiA1 GLU 148 HG3 0.01 -0.04 0.13 -0.04 2.34 2.39 1boiA1 PRO 149 HA -0.04 0.18 0.65 -0.51 4.44 4.73 1boiA1 PRO 149 HB2 -0.02 -0.02 -0.05 -0.04 2.28 2.15 1boiA1 PRO 149 HB3 -0.04 0.02 0.10 -0.04 2.02 2.06 1boiA1 PRO 149 HG2 -0.01 -0.05 0.09 -0.04 2.03 2.02 1boiA1 PRO 149 HG3 -0.02 -0.01 0.08 -0.04 2.03 2.03 1boiA1 PRO 149 HD2 -0.01 -0.00 0.27 -0.04 3.68 3.89 1boiA1 PRO 149 HD3 -0.03 0.25 0.15 -0.04 3.65 3.98 1boiA1 ALA 150 H -0.02 0.53 0.25 -0.55 8.40 8.62 1boiA1 ALA 150 HA 0.01 0.12 0.72 -0.75 4.34 4.44 1boiA1 ALA 150 HB3 0.03 0.03 -0.30 -0.04 1.41 1.14 1boiA1 ILE 151 H 0.04 0.15 0.13 -0.55 8.25 8.01 1boiA1 ILE 151 HA 0.04 0.14 0.89 -0.75 4.18 4.50 1boiA1 ILE 151 HB 0.02 -0.04 0.13 -0.04 1.89 1.96 1boiA1 ILE 151 HG12 0.01 -0.00 -0.27 -0.04 1.49 1.19 1boiA1 ILE 151 HG13 0.01 -0.02 -0.04 -0.04 1.21 1.11 1boiA1 ILE 151 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.75 1boiA1 ILE 151 HD13 0.01 0.03 -0.01 -0.04 0.88 0.86 1boiA1 PHE 152 H 0.14 0.29 0.17 -0.55 8.34 8.39 1boiA1 PHE 152 HA 0.01 0.04 0.82 -0.75 4.62 4.74 1boiA1 PHE 152 HB2 -0.03 0.34 -0.18 -0.04 3.15 3.23 1boiA1 PHE 152 HB3 -0.06 0.02 0.04 -0.04 3.06 3.03 1boiA1 PHE 152 HD2 -0.00 -0.07 -0.56 -0.04 7.28 6.61 1boiA1 PHE 152 HE2 -0.06 0.01 -0.23 -0.04 7.38 7.06 1boiA1 PHE 152 HZ 0.28 0.04 -0.14 -0.04 7.32 7.45 1boiA1 LYS 153 H -0.57 0.26 0.07 -0.55 8.42 7.64 1boiA1 LYS 153 HA -0.01 0.08 0.68 -0.75 4.32 4.31 1boiA1 LYS 153 HB2 -0.09 -0.04 -0.06 -0.04 1.87 1.64 1boiA1 LYS 153 HB3 -0.16 0.04 0.13 -0.04 1.79 1.75 1boiA1 LYS 153 HG2 -0.02 -0.01 -0.00 -0.04 1.46 1.38 1boiA1 LYS 153 HG3 -0.04 -0.02 -0.04 -0.04 1.46 1.32 1boiA1 LYS 153 HD2 -0.02 0.11 -0.39 -0.04 1.69 1.35 1boiA1 LYS 153 HD3 -0.02 -0.04 -0.09 -0.04 1.68 1.49 1boiA1 LYS 153 HE2 -0.03 -0.02 -0.10 -0.04 2.99 2.81 1boiA1 LYS 153 HE3 -0.05 -0.03 -0.06 -0.04 2.99 2.82 1boiA1 ALA 154 H 0.09 0.11 0.13 -0.55 8.40 8.17 1boiA1 ALA 154 HA 0.16 0.39 0.97 -0.75 4.34 5.11 1boiA1 ALA 154 HB3 0.14 -0.03 0.04 -0.04 1.41 1.52 1boiA1 THR 155 H 0.12 0.70 0.04 -0.55 8.28 8.59 1boiA1 THR 155 HA 0.07 0.05 0.84 -0.75 4.39 4.59 1boiA1 THR 155 HB 0.01 0.05 -0.02 -0.04 4.32 4.32 1boiA1 THR 155 HG23 0.01 0.02 -0.02 -0.04 1.22 1.18 1boiA1 LEU 156 H 0.08 0.02 0.07 -0.55 8.37 8.00 1boiA1 LEU 156 HA -0.18 0.26 0.46 -0.75 4.35 4.14 1boiA1 LEU 156 HB2 0.05 -0.07 0.12 -0.04 1.64 1.70 1boiA1 LEU 156 HB3 -0.01 -0.05 0.12 -0.04 1.64 1.65 1boiA1 LEU 156 HG -0.12 -0.05 -0.20 -0.04 1.64 1.23 1boiA1 LEU 156 HD13 -0.38 0.06 -0.02 -0.04 0.93 0.54 1boiA1 LEU 156 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.79 1boiA1 ASN 157 H -0.27 0.62 0.22 -0.55 8.53 8.55 1boiA1 ASN 157 HA -0.07 0.08 0.76 -0.75 4.76 4.78 1boiA1 ASN 157 HB2 -0.12 0.14 -0.03 -0.04 2.88 2.83 1boiA1 ASN 157 HB3 -0.20 -0.02 0.34 -0.04 2.79 2.87 1boiA1 ASN 157 HD21 -0.05 -0.02 0.01 -0.04 7.03 6.93 1boiA1 ASN 157 HD22 -0.08 0.07 0.06 -0.04 7.74 7.75 1boiA1 ARG 158 H -0.05 0.29 -0.15 -0.55 8.46 8.00 1boiA1 ARG 158 HA -0.04 0.01 0.36 -0.75 4.34 3.92 1boiA1 ARG 158 HB2 -0.02 0.04 0.07 -0.04 1.90 1.95 1boiA1 ARG 158 HB3 -0.01 0.03 0.06 -0.04 1.80 1.85 1boiA1 ARG 158 HG2 0.00 0.01 0.01 -0.04 1.67 1.65 1boiA1 ARG 158 HG3 0.01 0.03 -0.03 -0.04 1.67 1.64 1boiA1 ARG 158 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 1boiA1 ARG 158 HD3 0.01 -0.03 0.00 -0.04 3.22 3.16 1boiA1 SER 159 H -0.01 0.08 -0.34 -0.55 8.46 7.64 1boiA1 SER 159 HA 0.04 0.06 0.46 -0.75 4.49 4.30 1boiA1 SER 159 HB2 0.04 0.08 -0.01 -0.04 3.95 4.02 1boiA1 SER 159 HB3 0.03 -0.04 0.06 -0.04 3.93 3.94 1boiA1 LEU 160 H -0.00 0.51 -0.21 -0.55 8.37 8.13 1boiA1 LEU 160 HA 0.14 0.20 0.67 -0.75 4.35 4.61 1boiA1 LEU 160 HB2 -0.06 0.18 0.17 -0.04 1.64 1.90 1boiA1 LEU 160 HB3 0.09 -0.10 0.13 -0.04 1.64 1.72 1boiA1 LEU 160 HG 0.14 0.07 0.04 -0.04 1.64 1.85 1boiA1 LEU 160 HD13 0.04 0.03 -0.16 -0.04 0.93 0.80 1boiA1 LEU 160 HD23 -0.15 -0.02 -0.12 -0.04 0.89 0.56 1boiA1 LEU 161 H 0.07 0.50 -0.14 -0.55 8.37 8.25 1boiA1 LEU 161 HA 0.28 0.17 0.94 -0.75 4.35 4.97 1boiA1 LEU 161 HB2 0.11 0.02 -0.08 -0.04 1.64 1.65 1boiA1 LEU 161 HB3 0.04 0.03 0.07 -0.04 1.64 1.74 1boiA1 LEU 161 HG 0.11 -0.06 -0.22 -0.04 1.64 1.43 1boiA1 LEU 161 HD13 0.23 0.01 0.10 -0.04 0.93 1.23 1boiA1 LEU 161 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 1boiA1 LYS 162 H 0.10 0.56 0.30 -0.55 8.42 8.82 1boiA1 LYS 162 HA -0.03 0.23 0.74 -0.75 4.32 4.51 1boiA1 LYS 162 HB2 -0.04 -0.09 -0.13 -0.04 1.87 1.57 1boiA1 LYS 162 HB3 -0.16 -0.01 -0.09 -0.04 1.79 1.49 1boiA1 LYS 162 HG2 -0.17 0.02 -0.45 -0.04 1.46 0.83 1boiA1 LYS 162 HG3 -0.36 -0.00 -0.20 -0.04 1.46 0.85 1boiA1 LYS 162 HD2 -0.36 -0.07 -0.07 -0.04 1.69 1.14 1boiA1 LYS 162 HD3 -0.15 0.07 0.17 -0.04 1.68 1.73 1boiA1 LYS 162 HE2 -0.22 0.12 -0.11 -0.04 2.99 2.74 1boiA1 LYS 162 HE3 -1.14 -0.02 -0.12 -0.04 2.99 1.66 1boiA1 THR 163 H 0.01 0.17 0.10 -0.55 8.28 8.01 1boiA1 THR 163 HA 0.22 0.18 0.87 -0.75 4.39 4.91 1boiA1 THR 163 HB 0.14 -0.04 0.12 -0.04 4.32 4.50 1boiA1 THR 163 HG23 0.08 0.05 -0.05 -0.04 1.22 1.27 1boiA1 TYR 164 H 0.34 0.21 0.14 -0.55 8.29 8.42 1boiA1 TYR 164 HA 0.08 0.09 0.30 -0.75 4.56 4.28 1boiA1 TYR 164 HB2 0.15 0.03 0.09 -0.04 3.06 3.29 1boiA1 TYR 164 HB3 0.06 -0.04 0.14 -0.04 2.98 3.11 1boiA1 TYR 164 HD2 0.07 -0.06 -0.08 -0.04 7.15 7.04 1boiA1 TYR 164 HE2 -0.72 0.05 -0.11 -0.04 6.85 6.02 1boiA1 GLU 165 H 0.08 0.10 -0.13 -0.55 8.60 8.11 1boiA1 GLU 165 HA -0.28 0.12 0.28 -0.75 4.29 3.66 1boiA1 GLU 165 HB2 0.01 -0.03 0.06 -0.04 2.09 2.08 1boiA1 GLU 165 HB3 -0.02 0.08 0.04 -0.04 1.99 2.05 1boiA1 GLU 165 HG2 0.06 0.08 0.02 -0.04 2.34 2.46 1boiA1 GLU 165 HG3 0.09 0.06 0.02 -0.04 2.34 2.48 1boiA1 GLN 166 H -0.06 0.09 -0.34 -0.55 8.47 7.62 1boiA1 GLN 166 HA -0.05 0.09 0.33 -0.75 4.36 3.98 1boiA1 GLN 166 HB2 -0.11 0.03 0.09 -0.04 2.15 2.12 1boiA1 GLN 166 HB3 -0.11 0.09 0.03 -0.04 2.02 2.00 1boiA1 GLN 166 HG2 -0.01 0.05 -0.02 -0.04 2.40 2.38 1boiA1 GLN 166 HG3 -0.01 -0.15 0.04 -0.04 2.39 2.22 1boiA1 GLN 166 HE21 -0.00 0.13 0.02 -0.04 6.97 7.07 1boiA1 GLN 166 HE22 0.01 0.00 -0.00 -0.04 7.69 7.66 1boiA1 VAL 167 H -0.20 0.40 -0.18 -0.55 8.24 7.72 1boiA1 VAL 167 HA -0.19 0.09 0.48 -0.75 4.13 3.76 1boiA1 VAL 167 HB -0.27 0.07 0.04 -0.04 2.12 1.92 1boiA1 VAL 167 HG13 -0.54 0.00 -0.12 -0.04 0.97 0.28 1boiA1 VAL 167 HG23 -0.63 0.00 -0.15 -0.04 0.95 0.13 1boiA1 LEU 168 H -0.14 0.44 -0.15 -0.55 8.37 7.97 1boiA1 LEU 168 HA 0.28 0.08 0.39 -0.75 4.35 4.34 1boiA1 LEU 168 HB2 -0.55 0.01 0.04 -0.04 1.64 1.09 1boiA1 LEU 168 HB3 -0.24 0.03 0.14 -0.04 1.64 1.53 1boiA1 LEU 168 HG -0.05 0.00 -0.09 -0.04 1.64 1.46 1boiA1 LEU 168 HD13 -0.05 0.00 0.03 -0.04 0.93 0.87 1boiA1 LEU 168 HD23 -0.23 -0.01 -0.03 -0.04 0.89 0.57 1boiA1 GLU 169 H -0.05 0.58 -0.04 -0.55 8.60 8.54 1boiA1 GLU 169 HA 0.01 0.02 0.40 -0.75 4.29 3.96 1boiA1 GLU 169 HB2 -0.00 -0.04 0.10 -0.04 2.09 2.10 1boiA1 GLU 169 HB3 -0.02 0.14 0.19 -0.04 1.99 2.26 1boiA1 GLU 169 HG2 0.02 -0.04 -0.02 -0.04 2.34 2.26 1boiA1 GLU 169 HG3 0.04 0.06 -0.18 -0.04 2.34 2.22 1boiA1 ASN 170 H -0.00 0.37 -0.41 -0.55 8.53 7.95 1boiA1 ASN 170 HA 0.07 -0.10 0.41 -0.75 4.76 4.39 1boiA1 ASN 170 HB2 0.04 0.07 0.10 -0.04 2.88 3.05 1boiA1 ASN 170 HB3 -0.02 0.19 0.07 -0.04 2.79 3.00 1boiA1 ASN 170 HD21 0.09 0.22 -0.06 -0.04 7.03 7.23 1boiA1 ASN 170 HD22 0.01 0.06 -0.17 -0.04 7.74 7.60 1boiA1 LEU 171 H 0.05 0.46 -0.42 -0.55 8.37 7.91 1boiA1 LEU 171 HA 0.05 0.07 0.28 -0.75 4.35 3.99 1boiA1 LEU 171 HB2 0.09 0.11 0.14 -0.04 1.64 1.94 1boiA1 LEU 171 HB3 0.09 -0.03 0.06 -0.04 1.64 1.71 1boiA1 LEU 171 HG 0.12 0.12 0.10 -0.04 1.64 1.94 1boiA1 LEU 171 HD13 0.34 -0.03 0.06 -0.04 0.93 1.26 1boiA1 LEU 171 HD23 0.05 -0.03 0.04 -0.04 0.89 0.91 1boiA1 GLU 172 H 0.04 0.23 -0.18 -0.55 8.60 8.14 1boiA1 GLU 172 HA 0.03 0.22 1.02 -0.75 4.29 4.81 1boiA1 GLU 172 HB2 0.02 0.01 0.13 -0.04 2.09 2.21 1boiA1 GLU 172 HB3 0.02 -0.02 0.05 -0.04 1.99 2.00 1boiA1 GLU 172 HG2 0.03 -0.00 -0.03 -0.04 2.34 2.30 1boiA1 GLU 172 HG3 0.02 -0.04 0.01 -0.04 2.34 2.28 1boiA1 SER 173 H 0.03 0.30 0.05 -0.55 8.46 8.30 1boiA1 SER 173 HA 0.02 0.11 0.43 -0.75 4.49 4.29 1boiA1 SER 173 HB2 0.02 -0.02 0.05 -0.04 3.95 3.96 1boiA1 SER 173 HB3 0.03 -0.02 0.07 -0.04 3.93 3.96 1boiA1 LYS 174 H 0.04 0.53 -0.19 -0.55 8.42 8.24 1boiA1 LYS 174 HA 0.05 0.07 0.30 -0.75 4.32 3.99 1boiA1 LYS 174 HB2 0.02 0.06 -0.20 -0.04 1.87 1.71 1boiA1 LYS 174 HB3 0.01 0.02 -0.03 -0.04 1.79 1.75 1boiA1 LYS 174 HG2 0.02 -0.05 0.01 -0.04 1.46 1.41 1boiA1 LYS 174 HG3 0.02 -0.03 0.07 -0.04 1.46 1.49 1boiA1 LYS 174 HD2 0.04 -0.02 0.04 -0.04 1.69 1.71 1boiA1 LYS 174 HD3 0.04 0.03 0.04 -0.04 1.68 1.76 1boiA1 LYS 174 HE2 0.04 0.09 -0.03 -0.04 2.99 3.04 1boiA1 LYS 174 HE3 0.03 -0.06 0.01 -0.04 2.99 2.93 1boiA1 ARG 175 H 0.06 -0.02 -0.35 -0.55 8.46 7.60 1boiA1 ARG 175 HA -0.08 0.16 0.53 -0.75 4.34 4.19 1boiA1 ARG 175 HB2 -0.21 -0.02 0.10 -0.04 1.90 1.73 1boiA1 ARG 175 HB3 -0.04 0.05 0.02 -0.04 1.80 1.79 1boiA1 ARG 175 HG2 0.17 -0.06 -0.05 -0.04 1.67 1.69 1boiA1 ARG 175 HG3 0.09 -0.00 -0.15 -0.04 1.67 1.56 1boiA1 ARG 175 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 1boiA1 ARG 175 HD3 0.06 -0.01 -0.06 -0.04 3.22 3.17 1boiA1 PHE 176 H 0.15 0.16 -0.35 -0.55 8.34 7.74 1boiA1 PHE 176 HA -0.01 0.25 0.76 -0.75 4.62 4.87 1boiA1 PHE 176 HB2 -0.02 -0.09 -0.17 -0.04 3.15 2.83 1boiA1 PHE 176 HB3 -0.01 0.07 -0.27 -0.04 3.06 2.80 1boiA1 PHE 176 HD2 -0.01 -0.08 -0.26 -0.04 7.28 6.90 1boiA1 PHE 176 HE2 -0.00 0.01 -0.07 -0.04 7.38 7.27 1boiA1 PHE 176 HZ -0.00 -0.01 -0.05 -0.04 7.32 7.22 1boiA1 GLN 177 H 0.12 0.69 0.22 -0.55 8.47 8.95 1boiA1 GLN 177 HA 0.07 0.13 0.70 -0.75 4.36 4.50 1boiA1 GLN 177 HB2 0.07 -0.02 0.19 -0.04 2.15 2.34 1boiA1 GLN 177 HB3 0.06 -0.02 0.05 -0.04 2.02 2.07 1boiA1 GLN 177 HG2 0.04 0.02 0.05 -0.04 2.40 2.46 1boiA1 GLN 177 HG3 0.03 0.04 0.01 -0.04 2.39 2.43 1boiA1 GLN 177 HE21 0.00 0.43 0.04 -0.04 6.97 7.41 1boiA1 GLN 177 HE22 0.02 0.44 -0.14 -0.04 7.69 7.97 1boiA1 LEU 178 H 0.05 0.30 0.14 -0.55 8.37 8.32 1boiA1 LEU 178 HA 0.02 0.19 0.83 -0.75 4.35 4.64 1boiA1 LEU 178 HB2 -0.01 0.04 -0.15 -0.04 1.64 1.48 1boiA1 LEU 178 HB3 0.01 0.08 0.04 -0.04 1.64 1.73 1boiA1 LEU 178 HG -0.01 -0.08 -0.26 -0.04 1.64 1.26 1boiA1 LEU 178 HD13 -0.06 -0.01 -0.19 -0.04 0.93 0.64 1boiA1 LEU 178 HD23 -0.13 0.01 -0.17 -0.04 0.89 0.56 1boiA1 VAL 179 H 0.04 0.65 0.30 -0.55 8.24 8.68 1boiA1 VAL 179 HA 0.01 0.27 0.99 -0.75 4.13 4.65 1boiA1 VAL 179 HB 0.08 -0.03 0.08 -0.04 2.12 2.21 1boiA1 VAL 179 HG13 0.06 -0.00 -0.21 -0.04 0.97 0.78 1boiA1 VAL 179 HG23 0.10 0.01 -0.25 -0.04 0.95 0.77 1boiA1 ASP 180 H -0.05 0.82 0.38 -0.55 8.40 9.00 1boiA1 ASP 180 HA 0.02 0.22 0.88 -0.75 4.63 4.99 1boiA1 ASP 180 HB2 0.11 0.06 -0.01 -0.04 2.71 2.82 1boiA1 ASP 180 HB3 -0.00 0.01 0.08 -0.04 2.70 2.74 1boiA1 SER 181 H -0.01 0.40 0.22 -0.55 8.46 8.53 1boiA1 SER 181 HA 0.02 0.50 0.63 -0.75 4.49 4.90 1boiA1 SER 181 HB2 0.10 -0.13 0.09 -0.04 3.95 3.96 1boiA1 SER 181 HB3 0.07 0.11 -0.04 -0.04 3.93 4.03 1boiA1 ARG 182 H 0.00 0.09 -0.24 -0.55 8.46 7.76 1boiA1 ARG 182 HA 0.08 0.01 0.42 -0.75 4.34 4.09 1boiA1 ARG 182 HB2 0.01 0.05 0.00 -0.04 1.90 1.92 1boiA1 ARG 182 HB3 0.01 0.02 0.07 -0.04 1.80 1.86 1boiA1 ARG 182 HG2 0.01 -0.04 0.13 -0.04 1.67 1.73 1boiA1 ARG 182 HG3 -0.01 -0.05 0.19 -0.04 1.67 1.76 1boiA1 ARG 182 HD2 -0.09 0.01 -0.01 -0.04 3.22 3.09 1boiA1 ARG 182 HD3 -0.02 0.02 0.07 -0.04 3.22 3.25 1boiA1 ALA 183 H 0.09 0.10 0.18 -0.55 8.40 8.23 1boiA1 ALA 183 HA -0.03 0.09 0.56 -0.75 4.34 4.21 1boiA1 ALA 183 HB3 0.03 0.02 0.15 -0.04 1.41 1.57 1boiA1 GLN 184 H -0.05 0.19 0.17 -0.55 8.47 8.23 1boiA1 GLN 184 HA 0.01 0.12 0.34 -0.75 4.36 4.06 1boiA1 GLN 184 HB2 -0.07 0.07 0.17 -0.04 2.15 2.28 1boiA1 GLN 184 HB3 -0.02 -0.05 0.13 -0.04 2.02 2.04 1boiA1 GLN 184 HG2 0.03 -0.03 -0.14 -0.04 2.40 2.21 1boiA1 GLN 184 HG3 -0.03 0.07 0.03 -0.04 2.39 2.42 1boiA1 GLN 184 HE21 -0.04 0.03 0.00 -0.04 6.97 6.93 1boiA1 GLN 184 HE22 -0.06 0.04 0.01 -0.04 7.69 7.64 1boiA1 GLY 185 H 0.01 0.10 -0.18 -0.55 8.43 7.81 1boiA1 GLY 185 HA2 0.02 0.07 0.30 -0.51 4.01 3.89 1boiA1 GLY 185 HA3 0.01 0.10 0.22 -0.51 4.01 3.84 1boiA1 ARG 186 H 0.01 0.22 -0.25 -0.55 8.46 7.89 1boiA1 ARG 186 HA -0.05 0.24 0.50 -0.75 4.34 4.27 1boiA1 ARG 186 HB2 -0.00 0.02 0.11 -0.04 1.90 1.99 1boiA1 ARG 186 HB3 -0.08 0.01 -0.00 -0.04 1.80 1.68 1boiA1 ARG 186 HG2 -0.01 0.22 -0.21 -0.04 1.67 1.63 1boiA1 ARG 186 HG3 0.01 -0.12 -0.08 -0.04 1.67 1.43 1boiA1 ARG 186 HD2 0.05 0.09 0.05 -0.04 3.22 3.37 1boiA1 ARG 186 HD3 0.05 -0.17 0.07 -0.04 3.22 3.14 1boiA1 TYR 187 H 0.08 0.40 -0.16 -0.55 8.29 8.05 1boiA1 TYR 187 HA -0.20 0.12 0.33 -0.75 4.56 4.06 1boiA1 TYR 187 HB2 -0.12 -0.09 -0.10 -0.04 3.06 2.70 1boiA1 TYR 187 HB3 -0.10 0.07 0.02 -0.04 2.98 2.93 1boiA1 TYR 187 HD2 -0.14 -0.05 -0.13 -0.04 7.15 6.79 1boiA1 TYR 187 HE2 -0.26 0.01 -0.21 -0.04 6.85 6.35 1boiA1 LEU 188 H 0.07 0.56 -0.12 -0.55 8.37 8.34 1boiA1 LEU 188 HA -0.05 0.14 0.49 -0.75 4.35 4.17 1boiA1 LEU 188 HB2 0.04 -0.06 0.09 -0.04 1.64 1.66 1boiA1 LEU 188 HB3 0.03 -0.04 -0.00 -0.04 1.64 1.59 1boiA1 LEU 188 HG 0.20 0.06 -0.00 -0.04 1.64 1.85 1boiA1 LEU 188 HD13 0.05 -0.03 -0.10 -0.04 0.93 0.81 1boiA1 LEU 188 HD23 0.09 0.02 -0.02 -0.04 0.89 0.93 1boiA1 GLY 189 H -0.05 0.30 -0.30 -0.55 8.43 7.83 1boiA1 GLY 189 HA2 -0.05 0.08 0.10 -0.51 4.01 3.64 1boiA1 GLY 189 HA3 0.01 -0.06 0.73 -0.51 4.01 4.18 1boiA1 THR 190 H 0.01 0.22 0.06 -0.55 8.28 8.02 1boiA1 THR 190 HA 0.02 0.18 0.73 -0.75 4.39 4.57 1boiA1 THR 190 HB 0.02 0.01 0.03 -0.04 4.32 4.33 1boiA1 THR 190 HG23 0.02 0.00 -0.13 -0.04 1.22 1.07 1boiA1 GLN 191 H -0.00 0.35 -0.12 -0.55 8.47 8.15 1boiA1 GLN 191 HA 0.02 0.23 0.81 -0.75 4.36 4.66 1boiA1 GLN 191 HB2 0.01 -0.25 -0.37 -0.04 2.15 1.50 1boiA1 GLN 191 HB3 0.02 0.15 -0.14 -0.04 2.02 2.00 1boiA1 GLN 191 HG2 0.01 -0.02 -0.19 -0.04 2.40 2.17 1boiA1 GLN 191 HG3 0.02 -0.11 -0.06 -0.04 2.39 2.20 1boiA1 GLN 191 HE21 0.02 0.00 0.03 -0.04 6.97 6.98 1boiA1 GLN 191 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 1boiA1 PRO 192 HA 0.01 0.06 0.53 -0.51 4.44 4.52 1boiA1 PRO 192 HB2 0.03 0.18 -0.05 -0.04 2.28 2.40 1boiA1 PRO 192 HB3 0.02 0.04 0.05 -0.04 2.02 2.09 1boiA1 PRO 192 HG2 0.03 -0.02 -0.05 -0.04 2.03 1.95 1boiA1 PRO 192 HG3 0.03 0.05 0.02 -0.04 2.03 2.08 1boiA1 PRO 192 HD2 0.02 0.04 0.18 -0.04 3.68 3.88 1boiA1 PRO 192 HD3 0.02 0.19 0.07 -0.04 3.65 3.90 1boiA1 GLU 193 H 0.01 0.21 0.09 -0.55 8.60 8.37 1boiA1 GLU 193 HA 0.04 0.03 0.62 -0.75 4.29 4.22 1boiA1 GLU 193 HB2 0.04 0.12 0.01 -0.04 2.09 2.22 1boiA1 GLU 193 HB3 0.11 0.06 -0.03 -0.04 1.99 2.09 1boiA1 GLU 193 HG2 -0.03 -0.07 -0.08 -0.04 2.34 2.12 1boiA1 GLU 193 HG3 0.18 0.13 -0.12 -0.04 2.34 2.49 1boiA1 PRO 194 HA 0.07 0.10 0.59 -0.51 4.44 4.69 1boiA1 PRO 194 HB2 0.10 -0.00 0.07 -0.04 2.28 2.41 1boiA1 PRO 194 HB3 0.08 0.04 0.10 -0.04 2.02 2.20 1boiA1 PRO 194 HG2 0.12 0.01 0.02 -0.04 2.03 2.14 1boiA1 PRO 194 HG3 0.12 -0.02 0.07 -0.04 2.03 2.15 1boiA1 PRO 194 HD2 0.08 0.03 0.27 -0.04 3.68 4.02 1boiA1 PRO 194 HD3 0.07 0.25 0.17 -0.04 3.65 4.10 1boiA1 ASP 195 H 0.08 0.12 0.14 -0.55 8.40 8.19 1boiA1 ASP 195 HA 0.09 0.03 0.30 -0.75 4.63 4.30 1boiA1 ASP 195 HB2 0.13 -0.07 -0.01 -0.04 2.71 2.72 1boiA1 ASP 195 HB3 0.14 0.08 -0.28 -0.04 2.70 2.60 1boiA1 ALA 196 H 0.09 0.25 -0.23 -0.55 8.40 7.97 1boiA1 ALA 196 HA 0.14 0.14 0.77 -0.75 4.34 4.63 1boiA1 ALA 196 HB3 0.16 0.02 -0.12 -0.04 1.41 1.43 1boiA1 VAL 197 H 0.11 0.28 0.11 -0.55 8.24 8.19 1boiA1 VAL 197 HA 0.06 0.12 0.80 -0.75 4.13 4.35 1boiA1 VAL 197 HB 0.08 -0.01 0.11 -0.04 2.12 2.25 1boiA1 VAL 197 HG13 0.06 0.01 -0.06 -0.04 0.97 0.93 1boiA1 VAL 197 HG23 0.05 0.01 -0.07 -0.04 0.95 0.90 1boiA1 GLY 198 H 0.04 0.18 0.05 -0.55 8.43 8.15 1boiA1 GLY 198 HA2 0.06 0.02 0.26 -0.51 4.01 3.84 1boiA1 GLY 198 HA3 0.08 0.13 0.47 -0.51 4.01 4.19 1boiA1 LEU 199 H -0.04 0.02 -0.39 -0.55 8.37 7.42 1boiA1 LEU 199 HA -0.81 0.15 0.64 -0.75 4.35 3.58 1boiA1 LEU 199 HB2 -0.23 0.02 -0.03 -0.04 1.64 1.36 1boiA1 LEU 199 HB3 -0.07 -0.09 -0.01 -0.04 1.64 1.43 1boiA1 LEU 199 HG -0.12 0.11 -0.29 -0.04 1.64 1.30 1boiA1 LEU 199 HD13 -0.99 -0.00 -0.05 -0.04 0.93 -0.16 1boiA1 LEU 199 HD23 0.19 -0.03 -0.08 -0.04 0.89 0.93 1boiA1 ASP 200 H -1.08 0.17 0.11 -0.55 8.40 7.06 1boiA1 ASP 200 HA -0.04 0.04 0.63 -0.75 4.63 4.50 1boiA1 ASP 200 HB2 0.11 -0.00 0.02 -0.04 2.71 2.79 1boiA1 ASP 200 HB3 0.18 0.00 0.11 -0.04 2.70 2.95 1boiA1 SER 201 H 0.01 0.06 0.13 -0.55 8.46 8.12 1boiA1 SER 201 HA -0.21 0.12 0.72 -0.75 4.49 4.36 1boiA1 SER 201 HB2 -0.17 0.11 0.27 -0.04 3.95 4.11 1boiA1 SER 201 HB3 -0.06 -0.14 0.09 -0.04 3.93 3.77 1boiA1 GLY 202 H -0.55 0.48 0.26 -0.55 8.43 8.07 1boiA1 GLY 202 HA2 -0.17 -0.01 0.20 -0.51 4.01 3.52 1boiA1 GLY 202 HA3 -0.05 0.14 0.60 -0.51 4.01 4.19 1boiA1 HIS 203 H -0.29 0.65 0.32 -0.55 8.41 8.55 1boiA1 HIS 203 HA -0.55 0.02 0.84 -0.75 4.63 4.19 1boiA1 HIS 203 HB2 -0.25 -0.09 0.02 -0.04 3.26 2.90 1boiA1 HIS 203 HB3 -0.72 0.07 -0.16 -0.04 3.20 2.35 1boiA1 HIS 203 HD2 -0.07 0.29 -0.25 -0.04 6.97 6.90 1boiA1 HIS 203 HE1 -0.21 -0.06 -0.07 -0.04 7.75 7.36 1boiA1 ILE 204 H 0.10 0.03 0.08 -0.55 8.25 7.91 1boiA1 ILE 204 HA 0.23 0.16 0.46 -0.75 4.18 4.27 1boiA1 ILE 204 HB -0.14 -0.09 0.04 -0.04 1.89 1.67 1boiA1 ILE 204 HG12 -1.34 0.08 -0.10 -0.04 1.49 0.09 1boiA1 ILE 204 HG13 -0.01 -0.10 -0.02 -0.04 1.21 1.04 1boiA1 ILE 204 HG23 -0.38 0.08 -0.08 -0.04 0.93 0.51 1boiA1 ILE 204 HD13 -0.67 -0.02 -0.12 -0.04 0.88 0.03 1boiA1 ARG 205 H 0.18 0.77 0.44 -0.55 8.46 9.30 1boiA1 ARG 205 HA 0.11 -0.04 0.50 -0.75 4.34 4.15 1boiA1 ARG 205 HB2 0.13 0.18 0.18 -0.04 1.90 2.34 1boiA1 ARG 205 HB3 0.08 -0.00 0.03 -0.04 1.80 1.86 1boiA1 ARG 205 HG2 0.04 -0.07 -0.01 -0.04 1.67 1.59 1boiA1 ARG 205 HG3 0.04 -0.04 -0.22 -0.04 1.67 1.41 1boiA1 ARG 205 HD2 0.01 -0.07 -0.03 -0.04 3.22 3.08 1boiA1 ARG 205 HD3 0.03 0.33 0.01 -0.04 3.22 3.55 1boiA1 GLY 206 H 0.16 0.13 0.22 -0.55 8.43 8.38 1boiA1 GLY 206 HA2 0.08 -0.02 0.30 -0.51 4.01 3.86 1boiA1 GLY 206 HA3 0.06 0.17 0.60 -0.51 4.01 4.34 1boiA1 SER 207 H 0.15 0.38 -0.07 -0.55 8.46 8.38 1boiA1 SER 207 HA 0.06 0.25 0.78 -0.75 4.49 4.82 1boiA1 SER 207 HB2 0.10 -0.04 -0.08 -0.04 3.95 3.89 1boiA1 SER 207 HB3 0.05 -0.08 -0.08 -0.04 3.93 3.77 1boiA1 VAL 208 H 0.03 0.58 0.44 -0.55 8.24 8.74 1boiA1 VAL 208 HA -0.04 0.10 0.71 -0.75 4.13 4.15 1boiA1 VAL 208 HB 0.01 -0.03 0.13 -0.04 2.12 2.19 1boiA1 VAL 208 HG13 -0.04 0.01 -0.09 -0.04 0.97 0.81 1boiA1 VAL 208 HG23 0.02 0.04 -0.02 -0.04 0.95 0.95 1boiA1 ASN 209 H -0.37 0.19 0.15 -0.55 8.53 7.95 1boiA1 ASN 209 HA -0.47 0.14 0.96 -0.75 4.76 4.64 1boiA1 ASN 209 HB2 -2.39 0.00 -0.01 -0.04 2.88 0.44 1boiA1 ASN 209 HB3 -0.65 -0.01 0.12 -0.04 2.79 2.21 1boiA1 ASN 209 HD21 -0.18 0.39 -0.21 -0.04 7.03 6.99 1boiA1 ASN 209 HD22 -0.35 0.14 -0.04 -0.04 7.74 7.44 1boiA1 MET 210 H -0.15 0.70 0.09 -0.55 8.47 8.57 1boiA1 MET 210 HA -0.20 0.17 0.66 -0.75 4.52 4.40 1boiA1 MET 210 HB2 0.03 -0.07 -0.01 -0.04 2.15 2.06 1boiA1 MET 210 HB3 -0.11 -0.00 -0.06 -0.04 2.03 1.82 1boiA1 MET 210 HG2 -0.15 0.10 -0.04 -0.04 2.63 2.50 1boiA1 MET 210 HG3 -0.06 -0.04 -0.46 -0.04 2.56 1.95 1boiA1 MET 210 HE3 -0.43 0.03 -0.23 -0.04 2.10 1.42 1boiA1 PRO 211 HA -0.04 0.24 0.20 -0.51 4.44 4.33 1boiA1 PRO 211 HB2 -0.22 -0.03 0.09 -0.04 2.28 2.07 1boiA1 PRO 211 HB3 -0.15 -0.11 0.05 -0.04 2.02 1.77 1boiA1 PRO 211 HG2 -0.15 -0.00 0.08 -0.04 2.03 1.92 1boiA1 PRO 211 HG3 -0.15 0.10 0.07 -0.04 2.03 2.01 1boiA1 PRO 211 HD2 -0.22 0.13 0.09 -0.04 3.68 3.64 1boiA1 PRO 211 HD3 -0.22 0.20 -0.24 -0.04 3.65 3.36 1boiA1 PHE 212 H 0.24 0.61 0.32 -0.55 8.34 8.96 1boiA1 PHE 212 HA 0.18 0.14 0.23 -0.75 4.62 4.42 1boiA1 PHE 212 HB2 -0.33 0.01 0.11 -0.04 3.15 2.90 1boiA1 PHE 212 HB3 -0.17 0.04 0.18 -0.04 3.06 3.07 1boiA1 PHE 212 HD2 -0.48 0.20 0.02 -0.04 7.28 6.97 1boiA1 PHE 212 HE2 -0.20 -0.01 0.04 -0.04 7.38 7.17 1boiA1 PHE 212 HZ 0.04 -0.02 0.03 -0.04 7.32 7.33 1boiA1 MET 213 H -1.13 0.04 -0.20 -0.55 8.47 6.63 1boiA1 MET 213 HA -0.48 0.08 0.32 -0.75 4.52 3.67 1boiA1 MET 213 HB2 -0.31 0.07 0.06 -0.04 2.15 1.94 1boiA1 MET 213 HB3 -0.84 -0.06 0.09 -0.04 2.03 1.18 1boiA1 MET 213 HG2 -0.33 0.09 -0.11 -0.04 2.63 2.24 1boiA1 MET 213 HG3 -0.25 0.02 -0.03 -0.04 2.56 2.26 1boiA1 MET 213 HE3 -0.17 0.01 0.04 -0.04 2.10 1.92 1boiA1 ASN 214 H -0.36 0.42 -0.35 -0.55 8.53 7.69 1boiA1 ASN 214 HA -0.21 0.09 0.39 -0.75 4.76 4.28 1boiA1 ASN 214 HB2 -0.52 0.14 -0.02 -0.04 2.88 2.44 1boiA1 ASN 214 HB3 -0.31 -0.01 0.08 -0.04 2.79 2.50 1boiA1 ASN 214 HD21 -0.20 -0.09 0.02 -0.04 7.03 6.73 1boiA1 ASN 214 HD22 -0.28 0.07 0.01 -0.04 7.74 7.49 1boiA1 PHE 215 H -0.14 0.45 -0.31 -0.55 8.34 7.79 1boiA1 PHE 215 HA -0.04 0.09 0.65 -0.75 4.62 4.56 1boiA1 PHE 215 HB2 0.07 0.07 0.05 -0.04 3.15 3.30 1boiA1 PHE 215 HB3 0.03 -0.08 0.11 -0.04 3.06 3.08 1boiA1 PHE 215 HD2 -0.00 0.04 0.02 -0.04 7.28 7.30 1boiA1 PHE 215 HE2 -0.28 0.01 -0.13 -0.04 7.38 6.94 1boiA1 PHE 215 HZ -0.31 0.00 -0.12 -0.04 7.32 6.86 1boiA1 LEU 216 H 0.02 0.41 -0.24 -0.55 8.37 8.01 1boiA1 LEU 216 HA 0.11 0.19 0.88 -0.75 4.35 4.78 1boiA1 LEU 216 HB2 0.04 0.04 0.05 -0.04 1.64 1.74 1boiA1 LEU 216 HB3 0.08 0.06 -0.02 -0.04 1.64 1.72 1boiA1 LEU 216 HG 0.20 -0.08 -0.19 -0.04 1.64 1.53 1boiA1 LEU 216 HD13 0.19 0.01 -0.04 -0.04 0.93 1.04 1boiA1 LEU 216 HD23 0.13 0.02 -0.28 -0.04 0.89 0.71 1boiA1 THR 217 H 0.11 0.60 0.24 -0.55 8.28 8.68 1boiA1 THR 217 HA 0.04 0.15 0.61 -0.75 4.39 4.43 1boiA1 THR 217 HB 0.10 -0.06 0.09 -0.04 4.32 4.41 1boiA1 THR 217 HG23 0.08 0.05 -0.10 -0.04 1.22 1.21 1boiA1 GLU 218 H 0.04 0.17 0.16 -0.55 8.60 8.42 1boiA1 GLU 218 HA 0.02 0.12 0.34 -0.75 4.29 4.02 1boiA1 GLU 218 HB2 0.01 0.02 0.15 -0.04 2.09 2.23 1boiA1 GLU 218 HB3 0.03 -0.02 0.08 -0.04 1.99 2.05 1boiA1 GLU 218 HG2 0.03 0.04 0.02 -0.04 2.34 2.38 1boiA1 GLU 218 HG3 0.01 0.00 0.09 -0.04 2.34 2.40 1boiA1 ASP 219 H 0.11 -0.04 -0.45 -0.55 8.40 7.46 1boiA1 ASP 219 HA 0.07 0.17 0.58 -0.75 4.63 4.69 1boiA1 ASP 219 HB2 0.40 -0.11 -0.06 -0.04 2.71 2.90 1boiA1 ASP 219 HB3 0.32 0.04 0.04 -0.04 2.70 3.06 1boiA1 GLY 220 H 0.05 0.55 -0.17 -0.55 8.43 8.31 1boiA1 GLY 220 HA2 -0.00 0.44 0.34 -0.51 4.01 4.28 1boiA1 GLY 220 HA3 -0.15 0.09 0.55 -0.51 4.01 3.99 1boiA1 PHE 221 H 0.19 -0.04 -0.05 -0.55 8.34 7.89 1boiA1 PHE 221 HA 0.07 0.09 0.73 -0.75 4.62 4.75 1boiA1 PHE 221 HB2 0.04 -0.06 -0.02 -0.04 3.15 3.07 1boiA1 PHE 221 HB3 0.05 0.09 0.03 -0.04 3.06 3.18 1boiA1 PHE 221 HD2 0.05 -0.08 -0.20 -0.04 7.28 7.01 1boiA1 PHE 221 HE2 0.06 0.04 -0.02 -0.04 7.38 7.43 1boiA1 PHE 221 HZ 0.06 0.01 -0.01 -0.04 7.32 7.34 1boiA1 GLU 222 H 0.20 0.05 0.14 -0.55 8.60 8.45 1boiA1 GLU 222 HA 0.12 0.17 0.60 -0.75 4.29 4.42 1boiA1 GLU 222 HB2 0.05 -0.08 0.11 -0.04 2.09 2.12 1boiA1 GLU 222 HB3 0.08 -0.04 0.07 -0.04 1.99 2.06 1boiA1 GLU 222 HG2 0.01 -0.02 -0.04 -0.04 2.34 2.25 1boiA1 GLU 222 HG3 0.07 0.28 -0.02 -0.04 2.34 2.63 1boiA1 LYS 223 H 0.12 0.71 0.32 -0.55 8.42 9.02 1boiA1 LYS 223 HA 0.07 -0.02 0.53 -0.75 4.32 4.15 1boiA1 LYS 223 HB2 0.11 0.06 0.07 -0.04 1.87 2.08 1boiA1 LYS 223 HB3 0.06 -0.10 0.02 -0.04 1.79 1.74 1boiA1 LYS 223 HG2 0.04 -0.11 -0.06 -0.04 1.46 1.28 1boiA1 LYS 223 HG3 0.07 0.07 -0.28 -0.04 1.46 1.28 1boiA1 LYS 223 HD2 0.01 0.10 -0.02 -0.04 1.69 1.73 1boiA1 LYS 223 HD3 0.00 -0.10 -0.06 -0.04 1.68 1.48 1boiA1 LYS 223 HE2 -0.01 -0.17 -0.11 -0.04 2.99 2.67 1boiA1 LYS 223 HE3 -0.02 0.16 -0.36 -0.04 2.99 2.73 1boiA1 SER 224 H 0.04 0.05 0.15 -0.55 8.46 8.16 1boiA1 SER 224 HA 0.04 0.20 0.46 -0.75 4.49 4.43 1boiA1 SER 224 HB2 0.02 0.04 0.10 -0.04 3.95 4.07 1boiA1 SER 224 HB3 0.02 0.07 0.15 -0.04 3.93 4.13 1boiA1 PRO 225 HA 0.07 0.11 0.32 -0.51 4.44 4.43 1boiA1 PRO 225 HB2 0.03 -0.05 0.11 -0.04 2.28 2.32 1boiA1 PRO 225 HB3 0.04 0.25 0.08 -0.04 2.02 2.34 1boiA1 PRO 225 HG2 0.03 0.07 0.12 -0.04 2.03 2.21 1boiA1 PRO 225 HG3 0.04 0.12 0.10 -0.04 2.03 2.25 1boiA1 PRO 225 HD2 0.03 0.05 0.22 -0.04 3.68 3.93 1boiA1 PRO 225 HD3 0.03 0.18 0.25 -0.04 3.65 4.06 1boiA1 GLU 226 H 0.04 0.10 -0.24 -0.55 8.60 7.95 1boiA1 GLU 226 HA 0.04 0.10 0.37 -0.75 4.29 4.04 1boiA1 GLU 226 HB2 0.02 0.03 0.10 -0.04 2.09 2.20 1boiA1 GLU 226 HB3 0.02 -0.06 0.08 -0.04 1.99 1.98 1boiA1 GLU 226 HG2 0.02 0.01 -0.12 -0.04 2.34 2.21 1boiA1 GLU 226 HG3 0.02 0.03 0.04 -0.04 2.34 2.39 1boiA1 GLU 227 H 0.04 0.20 -0.24 -0.55 8.60 8.06 1boiA1 GLU 227 HA 0.03 0.04 0.24 -0.75 4.29 3.85 1boiA1 GLU 227 HB2 0.05 0.11 0.09 -0.04 2.09 2.30 1boiA1 GLU 227 HB3 0.02 0.04 -0.02 -0.04 1.99 1.99 1boiA1 GLU 227 HG2 0.01 0.04 -0.00 -0.04 2.34 2.35 1boiA1 GLU 227 HG3 0.02 -0.09 0.01 -0.04 2.34 2.24 1boiA1 LEU 228 H 0.10 0.50 -0.21 -0.55 8.37 8.21 1boiA1 LEU 228 HA 0.16 0.02 0.36 -0.75 4.35 4.14 1boiA1 LEU 228 HB2 0.17 0.10 0.07 -0.04 1.64 1.93 1boiA1 LEU 228 HB3 0.31 -0.02 -0.03 -0.04 1.64 1.86 1boiA1 LEU 228 HG 0.12 0.10 -0.35 -0.04 1.64 1.47 1boiA1 LEU 228 HD13 0.08 0.00 -0.08 -0.04 0.93 0.90 1boiA1 LEU 228 HD23 0.27 -0.02 0.00 -0.04 0.89 1.11 1boiA1 ARG 229 H 0.13 0.72 -0.08 -0.55 8.46 8.67 1boiA1 ARG 229 HA 0.26 0.01 0.34 -0.75 4.34 4.20 1boiA1 ARG 229 HB2 0.08 0.08 0.13 -0.04 1.90 2.15 1boiA1 ARG 229 HB3 0.08 0.10 0.19 -0.04 1.80 2.12 1boiA1 ARG 229 HG2 0.07 -0.04 -0.16 -0.04 1.67 1.49 1boiA1 ARG 229 HG3 0.07 -0.02 0.05 -0.04 1.67 1.73 1boiA1 ARG 229 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.18 1boiA1 ARG 229 HD3 0.03 0.06 0.02 -0.04 3.22 3.28 1boiA1 ALA 230 H 0.07 0.48 -0.15 -0.55 8.40 8.25 1boiA1 ALA 230 HA 0.04 -0.02 0.36 -0.75 4.34 3.96 1boiA1 ALA 230 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 1boiA1 MET 231 H 0.03 0.46 -0.33 -0.55 8.47 8.08 1boiA1 MET 231 HA -0.10 -0.02 0.52 -0.75 4.52 4.18 1boiA1 MET 231 HB2 -0.11 0.21 0.24 -0.04 2.15 2.45 1boiA1 MET 231 HB3 -0.31 -0.08 0.00 -0.04 2.03 1.60 1boiA1 MET 231 HG2 -0.17 -0.08 0.01 -0.04 2.63 2.35 1boiA1 MET 231 HG3 -0.07 0.12 0.03 -0.04 2.56 2.59 1boiA1 MET 231 HE3 -0.66 -0.03 -0.21 -0.04 2.10 1.16 1boiA1 PHE 232 H 0.10 0.49 0.01 -0.55 8.34 8.39 1boiA1 PHE 232 HA 0.05 -0.03 0.35 -0.75 4.62 4.23 1boiA1 PHE 232 HB2 0.04 0.09 0.15 -0.04 3.15 3.38 1boiA1 PHE 232 HB3 0.04 0.13 0.02 -0.04 3.06 3.20 1boiA1 PHE 232 HD2 0.07 0.04 -0.12 -0.04 7.28 7.24 1boiA1 PHE 232 HE2 0.06 -0.04 -0.19 -0.04 7.38 7.17 1boiA1 PHE 232 HZ -0.09 -0.03 -0.05 -0.04 7.32 7.11 1boiA1 GLU 233 H 0.15 0.63 -0.06 -0.55 8.60 8.77 1boiA1 GLU 233 HA 0.08 0.03 0.43 -0.75 4.29 4.07 1boiA1 GLU 233 HB2 0.05 0.06 0.14 -0.04 2.09 2.30 1boiA1 GLU 233 HB3 0.03 -0.05 -0.03 -0.04 1.99 1.90 1boiA1 GLU 233 HG2 0.05 -0.04 0.02 -0.04 2.34 2.34 1boiA1 GLU 233 HG3 0.08 0.11 0.03 -0.04 2.34 2.53 1boiA1 ALA 234 H 0.01 0.57 -0.12 -0.55 8.40 8.32 1boiA1 ALA 234 HA -0.00 -0.01 0.41 -0.75 4.34 3.99 1boiA1 ALA 234 HB3 -0.03 0.01 0.13 -0.04 1.41 1.47 1boiA1 LYS 235 H -0.01 0.38 -0.23 -0.55 8.42 8.01 1boiA1 LYS 235 HA -0.02 0.09 0.74 -0.75 4.32 4.37 1boiA1 LYS 235 HB2 -0.00 0.02 0.03 -0.04 1.87 1.88 1boiA1 LYS 235 HB3 -0.03 -0.06 0.12 -0.04 1.79 1.78 1boiA1 LYS 235 HG2 -0.09 0.02 -0.01 -0.04 1.46 1.34 1boiA1 LYS 235 HG3 -0.12 -0.05 -0.01 -0.04 1.46 1.24 1boiA1 LYS 235 HD2 -0.11 0.03 0.08 -0.04 1.69 1.65 1boiA1 LYS 235 HD3 -0.08 0.00 0.01 -0.04 1.68 1.57 1boiA1 LYS 235 HE2 -0.13 -0.04 -0.00 -0.04 2.99 2.78 1boiA1 LYS 235 HE3 -0.17 -0.04 0.06 -0.04 2.99 2.80 1boiA1 LYS 236 H 0.03 0.45 -0.56 -0.55 8.42 7.79 1boiA1 LYS 236 HA 0.04 0.06 0.26 -0.75 4.32 3.93 1boiA1 LYS 236 HB2 0.02 0.06 -0.33 -0.04 1.87 1.58 1boiA1 LYS 236 HB3 0.02 -0.07 0.25 -0.04 1.79 1.95 1boiA1 LYS 236 HG2 0.01 -0.07 0.00 -0.04 1.46 1.36 1boiA1 LYS 236 HG3 0.02 -0.04 0.04 -0.04 1.46 1.44 1boiA1 LYS 236 HD2 0.01 0.26 0.02 -0.04 1.69 1.94 1boiA1 LYS 236 HD3 0.01 0.00 -0.10 -0.04 1.68 1.55 1boiA1 LYS 236 HE2 0.01 -0.04 0.01 -0.04 2.99 2.92 1boiA1 LYS 236 HE3 0.00 -0.02 0.01 -0.04 2.99 2.95 1boiA1 VAL 237 H 0.11 0.58 -0.17 -0.55 8.24 8.20 1boiA1 VAL 237 HA 0.07 0.09 0.68 -0.75 4.13 4.22 1boiA1 VAL 237 HB 0.34 -0.05 0.07 -0.04 2.12 2.44 1boiA1 VAL 237 HG13 0.17 -0.02 -0.23 -0.04 0.97 0.85 1boiA1 VAL 237 HG23 0.11 0.01 -0.17 -0.04 0.95 0.86 1boiA1 ASP 238 H 0.03 0.24 0.08 -0.55 8.40 8.20 1boiA1 ASP 238 HA 0.01 0.05 0.59 -0.75 4.63 4.53 1boiA1 ASP 238 HB2 0.01 0.09 0.01 -0.04 2.71 2.79 1boiA1 ASP 238 HB3 0.00 0.05 0.16 -0.04 2.70 2.86 1boiA1 LEU 239 H -0.04 0.19 0.11 -0.55 8.37 8.08 1boiA1 LEU 239 HA -0.12 0.19 0.38 -0.75 4.35 4.04 1boiA1 LEU 239 HB2 -0.10 -0.02 0.03 -0.04 1.64 1.51 1boiA1 LEU 239 HB3 -0.16 0.04 0.08 -0.04 1.64 1.55 1boiA1 LEU 239 HG -0.23 0.07 -0.06 -0.04 1.64 1.38 1boiA1 LEU 239 HD13 -0.25 -0.00 -0.02 -0.04 0.93 0.62 1boiA1 LEU 239 HD23 -0.85 0.00 -0.09 -0.04 0.89 -0.10 1boiA1 THR 240 H -0.04 0.00 -0.40 -0.55 8.28 7.30 1boiA1 THR 240 HA -0.04 0.22 0.84 -0.75 4.39 4.65 1boiA1 THR 240 HB -0.03 0.00 0.10 -0.04 4.32 4.35 1boiA1 THR 240 HG23 -0.03 -0.01 -0.07 -0.04 1.22 1.07 1boiA1 LYS 241 H -0.04 0.31 -0.19 -0.55 8.42 7.95 1boiA1 LYS 241 HA -0.06 0.14 0.72 -0.75 4.32 4.38 1boiA1 LYS 241 HB2 -0.02 -0.09 0.07 -0.04 1.87 1.78 1boiA1 LYS 241 HB3 -0.03 0.13 -0.03 -0.04 1.79 1.82 1boiA1 LYS 241 HG2 -0.03 -0.00 -0.00 -0.04 1.46 1.38 1boiA1 LYS 241 HG3 -0.06 0.06 0.06 -0.04 1.46 1.47 1boiA1 LYS 241 HD2 -0.04 0.06 -0.21 -0.04 1.69 1.46 1boiA1 LYS 241 HD3 -0.02 -0.11 -0.11 -0.04 1.68 1.40 1boiA1 LYS 241 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.91 1boiA1 LYS 241 HE3 -0.04 0.03 -0.02 -0.04 2.99 2.92 1boiA1 PRO 242 HA 0.04 0.05 0.51 -0.51 4.44 4.53 1boiA1 PRO 242 HB2 -0.50 0.16 0.22 -0.04 2.28 2.12 1boiA1 PRO 242 HB3 -0.54 -0.03 0.07 -0.04 2.02 1.48 1boiA1 PRO 242 HG2 -0.40 0.06 0.13 -0.04 2.03 1.78 1boiA1 PRO 242 HG3 -0.19 0.01 0.10 -0.04 2.03 1.91 1boiA1 PRO 242 HD2 -0.15 0.14 0.25 -0.04 3.68 3.87 1boiA1 PRO 242 HD3 -0.11 0.14 0.23 -0.04 3.65 3.87 1boiA1 LEU 243 H 0.23 0.28 0.18 -0.55 8.37 8.52 1boiA1 LEU 243 HA 0.14 0.22 0.88 -0.75 4.35 4.84 1boiA1 LEU 243 HB2 0.04 0.21 -0.40 -0.04 1.64 1.44 1boiA1 LEU 243 HB3 0.05 -0.07 0.01 -0.04 1.64 1.59 1boiA1 LEU 243 HG 0.07 -0.01 -0.11 -0.04 1.64 1.55 1boiA1 LEU 243 HD13 -0.02 0.00 -0.18 -0.04 0.93 0.69 1boiA1 LEU 243 HD23 0.08 0.01 -0.29 -0.04 0.89 0.65 1boiA1 ILE 244 H 0.08 0.80 0.37 -0.55 8.25 8.94 1boiA1 ILE 244 HA -0.03 0.25 0.81 -0.75 4.18 4.46 1boiA1 ILE 244 HB -0.05 -0.04 0.00 -0.04 1.89 1.75 1boiA1 ILE 244 HG12 -0.14 0.06 -0.19 -0.04 1.49 1.18 1boiA1 ILE 244 HG13 -0.39 -0.06 -0.18 -0.04 1.21 0.54 1boiA1 ILE 244 HG23 -0.08 -0.02 -0.26 -0.04 0.93 0.54 1boiA1 ILE 244 HD13 -0.53 0.01 -0.30 -0.04 0.88 0.02 1boiA1 ALA 245 H -0.04 0.60 0.33 -0.55 8.40 8.73 1boiA1 ALA 245 HA 0.01 0.31 1.01 -0.75 4.34 4.92 1boiA1 ALA 245 HB3 -0.04 -0.02 0.04 -0.04 1.41 1.36 1boiA1 THR 246 H 0.00 0.74 0.31 -0.55 8.28 8.78 1boiA1 THR 246 HA -0.02 0.21 0.67 -0.75 4.39 4.49 1boiA1 THR 246 HB 0.11 0.07 -0.25 -0.04 4.32 4.22 1boiA1 THR 246 HG23 0.05 0.05 -0.12 -0.04 1.22 1.15 1boiA1 ARG 248 HA 0.23 -0.01 0.35 -0.75 4.34 4.16 1boiA1 ARG 248 HB2 0.10 0.06 0.12 -0.04 1.90 2.13 1boiA1 ARG 248 HB3 0.04 -0.13 0.15 -0.04 1.80 1.82 1boiA1 ARG 248 HG2 0.12 0.04 -0.02 -0.04 1.67 1.78 1boiA1 ARG 248 HG3 0.08 0.01 -0.19 -0.04 1.67 1.53 1boiA1 ARG 248 HD2 0.32 -0.14 0.03 -0.04 3.22 3.39 1boiA1 ARG 248 HD3 0.28 0.05 0.00 -0.04 3.22 3.51 1boiA1 LYS 249 H -0.05 -0.07 0.14 -0.55 8.42 7.89 1boiA1 LYS 249 HA -0.04 0.33 0.88 -0.75 4.32 4.74 1boiA1 LYS 249 HB2 -0.11 0.18 0.03 -0.04 1.87 1.93 1boiA1 LYS 249 HB3 -0.06 0.02 -0.18 -0.04 1.79 1.53 1boiA1 LYS 249 HG2 -0.05 -0.12 -0.02 -0.04 1.46 1.23 1boiA1 LYS 249 HG3 -0.12 -0.04 -0.13 -0.04 1.46 1.14 1boiA1 LYS 249 HD2 -0.15 -0.02 -0.08 -0.04 1.69 1.39 1boiA1 LYS 249 HD3 -0.17 0.04 -0.10 -0.04 1.68 1.41 1boiA1 LYS 249 HE2 -0.02 0.06 -0.08 -0.04 2.99 2.91 1boiA1 LYS 249 HE3 0.04 -0.08 -0.05 -0.04 2.99 2.85 1boiA1 GLY 250 H -0.13 -0.04 0.05 -0.55 8.43 7.77 1boiA1 GLY 250 HA2 -0.23 -0.01 0.24 -0.51 4.01 3.51 1boiA1 GLY 250 HA3 -0.19 0.31 0.56 -0.51 4.01 4.18 1boiA1 VAL 251 H -0.19 -0.08 -0.23 -0.55 8.24 7.19 1boiA1 VAL 251 HA -0.23 0.30 0.75 -0.75 4.13 4.20 1boiA1 VAL 251 HB -0.31 -0.12 0.08 -0.04 2.12 1.73 1boiA1 VAL 251 HG13 -0.86 0.01 -0.15 -0.04 0.97 -0.07 1boiA1 VAL 251 HG23 -0.27 0.07 -0.13 -0.04 0.95 0.58 1boiA1 THR 252 H -0.39 0.11 0.05 -0.55 8.28 7.50 1boiA1 THR 252 HA -0.51 0.18 0.38 -0.75 4.39 3.69 1boiA1 THR 252 HB -1.20 0.05 0.10 -0.04 4.32 3.24 1boiA1 THR 252 HG23 -1.56 0.01 0.04 -0.04 1.22 -0.34 1boiA1 ALA 253 H -0.21 -0.02 -0.63 -0.55 8.40 6.99 1boiA1 ALA 253 HA -0.07 0.09 0.27 -0.75 4.34 3.87 1boiA1 ALA 253 HB3 -0.17 0.02 -0.25 -0.04 1.41 0.96 1boiA1 CYS 254 H -0.16 0.43 -0.47 -0.55 8.50 7.75 1boiA1 CYS 254 HA -0.10 0.08 0.26 -0.75 4.58 4.05 1boiA1 CYS 254 HB2 -0.01 0.04 -0.17 -0.04 2.97 2.80 1boiA1 CYS 254 HB3 0.17 0.09 -0.17 -0.04 2.97 3.02 1boiA1 HIS 255 H 0.11 0.56 -0.47 -0.55 8.41 8.07 1boiA1 HIS 255 HA -0.14 0.03 0.36 -0.75 4.63 4.13 1boiA1 HIS 255 HB2 0.04 0.17 0.13 -0.04 3.26 3.55 1boiA1 HIS 255 HB3 0.00 0.02 0.04 -0.04 3.20 3.22 1boiA1 HIS 255 HD2 -0.22 -0.01 -0.03 -0.04 6.97 6.67 1boiA1 HIS 255 HE1 0.13 0.24 -0.15 -0.04 7.75 7.92 1boiA1 ILE 256 H 0.01 0.39 -0.19 -0.55 8.25 7.91 1boiA1 ILE 256 HA -0.25 0.08 0.54 -0.75 4.18 3.80 1boiA1 ILE 256 HB 0.04 0.13 0.09 -0.04 1.89 2.10 1boiA1 ILE 256 HG12 0.24 0.04 -0.07 -0.04 1.49 1.67 1boiA1 ILE 256 HG13 0.14 -0.09 -0.04 -0.04 1.21 1.18 1boiA1 ILE 256 HG23 0.23 0.01 -0.18 -0.04 0.93 0.95 1boiA1 ILE 256 HD13 0.08 -0.01 -0.13 -0.04 0.88 0.78 1boiA1 ALA 257 H 0.02 0.22 -0.18 -0.55 8.40 7.92 1boiA1 ALA 257 HA 0.12 0.05 0.32 -0.75 4.34 4.08 1boiA1 ALA 257 HB3 0.22 0.05 0.03 -0.04 1.41 1.67 1boiA1 LEU 258 H -0.01 0.46 -0.23 -0.55 8.37 8.04 1boiA1 LEU 258 HA -0.35 0.09 0.26 -0.75 4.35 3.59 1boiA1 LEU 258 HB2 -0.48 0.11 0.13 -0.04 1.64 1.35 1boiA1 LEU 258 HB3 -0.36 0.03 0.09 -0.04 1.64 1.35 1boiA1 LEU 258 HG -1.25 -0.04 -0.01 -0.04 1.64 0.30 1boiA1 LEU 258 HD13 -0.39 -0.02 -0.08 -0.04 0.93 0.40 1boiA1 LEU 258 HD23 -0.88 0.02 -0.03 -0.04 0.89 -0.04 1boiA1 ALA 259 H -0.23 0.53 -0.16 -0.55 8.40 8.00 1boiA1 ALA 259 HA -0.07 -0.01 0.33 -0.75 4.34 3.83 1boiA1 ALA 259 HB3 -0.42 0.01 0.13 -0.04 1.41 1.08 1boiA1 ALA 260 H 0.05 0.72 -0.14 -0.55 8.40 8.49 1boiA1 ALA 260 HA -0.24 -0.05 0.33 -0.75 4.34 3.63 1boiA1 ALA 260 HB3 -0.13 0.01 0.08 -0.04 1.41 1.33 1boiA1 TYR 261 H 0.20 0.49 -0.29 -0.55 8.29 8.15 1boiA1 TYR 261 HA 0.07 0.10 0.15 -0.75 4.56 4.13 1boiA1 TYR 261 HB2 0.36 0.09 0.11 -0.04 3.06 3.59 1boiA1 TYR 261 HB3 0.12 0.10 0.18 -0.04 2.98 3.34 1boiA1 TYR 261 HD2 0.17 0.02 -0.14 -0.04 7.15 7.15 1boiA1 TYR 261 HE2 0.08 0.01 0.01 -0.04 6.85 6.92 1boiA1 LEU 262 H 0.13 0.51 -0.07 -0.55 8.37 8.39 1boiA1 LEU 262 HA 0.12 0.04 0.45 -0.75 4.35 4.20 1boiA1 LEU 262 HB2 0.05 0.12 0.13 -0.04 1.64 1.91 1boiA1 LEU 262 HB3 0.05 -0.12 0.09 -0.04 1.64 1.61 1boiA1 LEU 262 HG 0.03 0.16 0.04 -0.04 1.64 1.83 1boiA1 LEU 262 HD13 -0.05 -0.04 -0.08 -0.04 0.93 0.72 1boiA1 LEU 262 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.86 1boiA1 CYS 263 H 0.02 0.39 -0.31 -0.55 8.50 8.04 1boiA1 CYS 263 HA 0.01 0.02 0.76 -0.75 4.58 4.62 1boiA1 CYS 263 HB2 -0.09 0.11 0.09 -0.04 2.97 3.04 1boiA1 CYS 263 HB3 -0.03 -0.08 0.12 -0.04 2.97 2.94 1boiA1 GLY 264 H -0.09 0.46 -0.35 -0.55 8.43 7.90 1boiA1 GLY 264 HA2 -0.15 0.00 0.25 -0.51 4.01 3.60 1boiA1 GLY 264 HA3 -0.09 0.09 0.75 -0.51 4.01 4.25 1boiA1 LYS 265 H -0.11 0.54 -0.04 -0.55 8.42 8.25 1boiA1 LYS 265 HA -0.09 0.17 0.74 -0.75 4.32 4.38 1boiA1 LYS 265 HB2 -0.11 0.10 0.01 -0.04 1.87 1.83 1boiA1 LYS 265 HB3 -0.12 -0.07 0.07 -0.04 1.79 1.63 1boiA1 LYS 265 HG2 -0.03 -0.25 -0.27 -0.04 1.46 0.87 1boiA1 LYS 265 HG3 -0.05 0.08 -0.06 -0.04 1.46 1.39 1boiA1 LYS 265 HD2 -0.10 0.12 0.00 -0.04 1.69 1.67 1boiA1 LYS 265 HD3 -0.11 -0.12 -0.08 -0.04 1.68 1.33 1boiA1 LYS 265 HE2 -0.01 0.02 -0.10 -0.04 2.99 2.86 1boiA1 LYS 265 HE3 0.01 -0.09 -0.24 -0.04 2.99 2.63 1boiA1 PRO 266 HA 0.06 0.13 0.53 -0.51 4.44 4.65 1boiA1 PRO 266 HB2 0.02 -0.00 0.09 -0.04 2.28 2.35 1boiA1 PRO 266 HB3 -0.33 0.05 0.01 -0.04 2.02 1.70 1boiA1 PRO 266 HG2 -0.03 -0.01 -0.06 -0.04 2.03 1.90 1boiA1 PRO 266 HG3 -0.08 0.02 0.04 -0.04 2.03 1.96 1boiA1 PRO 266 HD2 -0.06 0.04 0.20 -0.04 3.68 3.82 1boiA1 PRO 266 HD3 -0.13 0.49 0.22 -0.04 3.65 4.19 1boiA1 ASP 267 H 0.02 0.11 -0.45 -0.55 8.40 7.54 1boiA1 ASP 267 HA 0.08 0.27 0.86 -0.75 4.63 5.08 1boiA1 ASP 267 HB2 0.05 0.01 0.06 -0.04 2.71 2.79 1boiA1 ASP 267 HB3 0.03 -0.02 -0.19 -0.04 2.70 2.48 1boiA1 VAL 268 H 0.11 0.15 -0.21 -0.55 8.24 7.74 1boiA1 VAL 268 HA 0.07 0.21 0.70 -0.75 4.13 4.36 1boiA1 VAL 268 HB 0.10 -0.08 0.07 -0.04 2.12 2.17 1boiA1 VAL 268 HG13 0.03 0.00 -0.26 -0.04 0.97 0.70 1boiA1 VAL 268 HG23 0.02 0.02 -0.09 -0.04 0.95 0.86 1boiA1 ALA 269 H 0.05 0.36 0.32 -0.55 8.40 8.59 1boiA1 ALA 269 HA 0.12 0.24 0.70 -0.75 4.34 4.65 1boiA1 ALA 269 HB3 -0.01 0.01 -0.20 -0.04 1.41 1.17 1boiA1 ILE 270 H 0.05 0.56 0.16 -0.55 8.25 8.47 1boiA1 ILE 270 HA -0.21 0.18 0.95 -0.75 4.18 4.34 1boiA1 ILE 270 HB -1.16 0.02 0.14 -0.04 1.89 0.85 1boiA1 ILE 270 HG12 -1.02 0.18 -0.10 -0.04 1.49 0.50 1boiA1 ILE 270 HG13 -1.82 -0.02 -0.07 -0.04 1.21 -0.74 1boiA1 ILE 270 HG23 -0.59 -0.01 -0.24 -0.04 0.93 0.05 1boiA1 ILE 270 HD13 -0.31 -0.03 -0.35 -0.04 0.88 0.15 1boiA1 TYR 271 H 0.01 0.66 0.23 -0.55 8.29 8.63 1boiA1 TYR 271 HA -0.04 0.19 0.80 -0.75 4.56 4.76 1boiA1 TYR 271 HB2 -0.07 0.08 -0.02 -0.04 3.06 3.01 1boiA1 TYR 271 HB3 -0.06 -0.03 0.17 -0.04 2.98 3.02 1boiA1 TYR 271 HD2 0.01 0.19 -0.05 -0.04 7.15 7.25 1boiA1 TYR 271 HE2 0.20 0.01 -0.12 -0.04 6.85 6.90 1boiA1 ASP 272 H 0.11 0.33 0.19 -0.55 8.40 8.48 1boiA1 ASP 272 HA -0.16 0.08 0.26 -0.75 4.63 4.06 1boiA1 ASP 272 HB2 0.13 0.09 0.14 -0.04 2.71 3.03 1boiA1 ASP 272 HB3 0.09 -0.07 0.19 -0.04 2.70 2.87 1boiA1 GLY 273 H -0.19 0.05 -0.04 -0.55 8.43 7.71 1boiA1 GLY 273 HA2 -0.11 0.11 0.31 -0.51 4.01 3.81 1boiA1 GLY 273 HA3 -0.25 -0.05 0.28 -0.51 4.01 3.48 1boiA1 SER 274 H -1.86 0.02 -0.40 -0.55 8.46 5.67 1boiA1 SER 274 HA -0.32 0.01 0.23 -0.75 4.49 3.65 1boiA1 SER 274 HB2 -0.15 0.26 -0.72 -0.04 3.95 3.30 1boiA1 SER 274 HB3 -0.00 -0.17 -0.14 -0.04 3.93 3.58 1boiA1 TRP 275 H 0.25 0.10 0.14 -0.55 7.97 7.91 1boiA1 TRP 275 HA 0.09 0.02 0.27 -0.75 4.62 4.25 1boiA1 TRP 275 HB2 -0.01 -0.05 0.11 -0.04 3.23 3.24 1boiA1 TRP 275 HB3 0.01 0.01 0.18 -0.04 3.23 3.39 1boiA1 TRP 275 HD1 -0.09 -0.05 -0.09 -0.04 7.22 6.94 1boiA1 TRP 275 HE1 -0.41 0.59 0.07 -0.04 10.20 10.42 1boiA1 TRP 275 HE3 -0.06 -0.13 -0.10 -0.04 7.59 7.26 1boiA1 TRP 275 HZ2 -0.70 0.13 -0.48 -0.04 7.44 6.35 1boiA1 TRP 275 HZ3 -0.05 -0.05 -0.42 -0.04 7.13 6.57 1boiA1 TRP 275 HH2 -0.96 0.04 -0.40 -0.04 7.19 5.83 1boiA1 PHE 276 H 0.26 0.55 0.08 -0.55 8.34 8.67 1boiA1 PHE 276 HA -0.10 0.05 0.32 -0.75 4.62 4.14 1boiA1 PHE 276 HB2 0.07 0.03 0.16 -0.04 3.15 3.37 1boiA1 PHE 276 HB3 0.04 0.02 0.21 -0.04 3.06 3.28 1boiA1 PHE 276 HD2 0.21 -0.04 -0.08 -0.04 7.28 7.32 1boiA1 PHE 276 HE2 0.12 0.11 0.01 -0.04 7.38 7.57 1boiA1 PHE 276 HZ 0.06 0.03 0.02 -0.04 7.32 7.40 1boiA1 GLU 277 H 0.03 0.45 -0.16 -0.55 8.60 8.37 1boiA1 GLU 277 HA -0.70 0.07 0.46 -0.75 4.29 3.36 1boiA1 GLU 277 HB2 -0.46 -0.01 0.11 -0.04 2.09 1.69 1boiA1 GLU 277 HB3 -0.13 -0.03 -0.06 -0.04 1.99 1.73 1boiA1 GLU 277 HG2 -0.28 0.03 -0.33 -0.04 2.34 1.72 1boiA1 GLU 277 HG3 -1.11 0.05 -0.02 -0.04 2.34 1.23 1boiA1 TRP 278 H 0.17 0.58 -0.20 -0.55 7.97 7.97 1boiA1 TRP 278 HA 0.03 -0.08 0.15 -0.75 4.62 3.97 1boiA1 TRP 278 HB2 0.21 -0.01 -0.05 -0.04 3.23 3.34 1boiA1 TRP 278 HB3 -0.32 0.08 -0.00 -0.04 3.23 2.95 1boiA1 TRP 278 HD1 -0.33 0.06 -0.35 -0.04 7.22 6.56 1boiA1 TRP 278 HE1 0.39 0.05 -0.29 -0.04 10.20 10.32 1boiA1 TRP 278 HE3 0.33 -0.09 -0.09 -0.04 7.59 7.70 1boiA1 TRP 278 HZ2 0.11 0.08 -0.05 -0.04 7.44 7.54 1boiA1 TRP 278 HZ3 -0.33 -0.01 -0.09 -0.04 7.13 6.65 1boiA1 TRP 278 HH2 -0.13 0.03 -0.22 -0.04 7.19 6.84 1boiA1 PHE 279 H -0.59 0.68 -0.15 -0.55 8.34 7.74 1boiA1 PHE 279 HA -0.84 0.02 0.30 -0.75 4.62 3.35 1boiA1 PHE 279 HB2 -1.97 -0.03 0.03 -0.04 3.15 1.14 1boiA1 PHE 279 HB3 -1.10 0.09 0.08 -0.04 3.06 2.08 1boiA1 PHE 279 HD2 -1.27 0.02 -0.12 -0.04 7.28 5.88 1boiA1 PHE 279 HE2 -0.15 0.03 -0.00 -0.04 7.38 7.22 1boiA1 PHE 279 HZ -0.04 0.09 0.10 -0.04 7.32 7.43 1boiA1 HIS 280 H -0.32 0.40 -0.22 -0.55 8.41 7.73 1boiA1 HIS 280 HA -0.35 0.08 0.60 -0.75 4.63 4.20 1boiA1 HIS 280 HB2 -0.13 0.07 0.15 -0.04 3.26 3.32 1boiA1 HIS 280 HB3 -0.04 -0.09 0.08 -0.04 3.20 3.10 1boiA1 HIS 280 HD2 -0.08 -0.01 0.03 -0.04 6.97 6.87 1boiA1 HIS 280 HE1 -1.09 -0.08 -0.00 -0.04 7.75 6.52 1boiA1 ARG 281 H -0.39 0.29 -0.19 -0.55 8.46 7.62 1boiA1 ARG 281 HA -0.27 0.23 1.05 -0.75 4.34 4.60 1boiA1 ARG 281 HB2 -0.89 -0.04 -0.07 -0.04 1.90 0.86 1boiA1 ARG 281 HB3 -0.89 -0.09 -0.04 -0.04 1.80 0.74 1boiA1 ARG 281 HG2 -0.21 0.05 -0.12 -0.04 1.67 1.34 1boiA1 ARG 281 HG3 -0.34 0.08 -0.17 -0.04 1.67 1.20 1boiA1 ARG 281 HD2 -0.25 -0.04 -0.05 -0.04 3.22 2.84 1boiA1 ARG 281 HD3 -0.75 -0.10 -0.10 -0.04 3.22 2.24 1boiA1 ALA 282 H -0.56 0.71 0.12 -0.55 8.40 8.12 1boiA1 ALA 282 HA -0.31 0.03 0.31 -0.75 4.34 3.61 1boiA1 ALA 282 HB3 -1.17 -0.02 -0.01 -0.04 1.41 0.17 1boiA1 PRO 283 HA -0.07 0.15 0.55 -0.51 4.44 4.56 1boiA1 PRO 283 HB2 -0.02 -0.09 0.06 -0.04 2.28 2.19 1boiA1 PRO 283 HB3 -0.04 0.04 0.11 -0.04 2.02 2.09 1boiA1 PRO 283 HG2 -0.02 0.02 0.08 -0.04 2.03 2.06 1boiA1 PRO 283 HG3 -0.05 0.08 0.09 -0.04 2.03 2.11 1boiA1 PRO 283 HD2 -0.09 0.05 0.19 -0.04 3.68 3.79 1boiA1 PRO 283 HD3 -0.10 0.14 0.21 -0.04 3.65 3.85 1boiA1 PRO 284 HA -0.29 0.11 0.22 -0.51 4.44 3.96 1boiA1 PRO 284 HB2 -0.26 0.00 0.04 -0.04 2.28 2.02 1boiA1 PRO 284 HB3 -0.36 0.05 0.12 -0.04 2.02 1.79 1boiA1 PRO 284 HG2 -0.10 0.01 0.10 -0.04 2.03 2.00 1boiA1 PRO 284 HG3 -0.05 0.14 0.11 -0.04 2.03 2.18 1boiA1 PRO 284 HD2 -0.09 0.04 0.20 -0.04 3.68 3.78 1boiA1 PRO 284 HD3 -0.08 0.19 0.29 -0.04 3.65 4.02 1boiA1 GLU 285 H -0.12 0.04 -0.43 -0.55 8.60 7.54 1boiA1 GLU 285 HA -0.18 0.12 0.41 -0.75 4.29 3.88 1boiA1 GLU 285 HB2 -0.04 -0.02 -0.03 -0.04 2.09 1.97 1boiA1 GLU 285 HB3 -0.04 0.02 0.05 -0.04 1.99 1.98 1boiA1 GLU 285 HG2 -0.05 -0.00 0.01 -0.04 2.34 2.26 1boiA1 GLU 285 HG3 -0.09 0.03 0.02 -0.04 2.34 2.26 1boiA1 THR 286 H 0.06 0.55 -0.30 -0.55 8.28 8.04 1boiA1 THR 286 HA 0.18 0.10 0.57 -0.75 4.39 4.50 1boiA1 THR 286 HB 0.68 -0.06 0.11 -0.04 4.32 5.00 1boiA1 THR 286 HG23 0.16 -0.02 0.01 -0.04 1.22 1.33 1boiA1 TRP 287 H -0.11 0.48 -0.25 -0.55 7.97 7.55 1boiA1 TRP 287 HA 0.10 0.05 0.91 -0.75 4.62 4.93 1boiA1 TRP 287 HB2 0.45 0.04 -0.23 -0.04 3.23 3.46 1boiA1 TRP 287 HB3 0.55 -0.11 -0.35 -0.04 3.23 3.27 1boiA1 TRP 287 HD1 0.39 -0.07 -0.30 -0.04 7.22 7.20 1boiA1 TRP 287 HE1 -0.09 0.09 -0.18 -0.04 10.20 9.98 1boiA1 TRP 287 HE3 0.28 0.03 -0.50 -0.04 7.59 7.36 1boiA1 TRP 287 HZ2 -0.02 0.04 -0.02 -0.04 7.44 7.39 1boiA1 TRP 287 HZ3 0.24 -0.15 -0.17 -0.04 7.13 7.01 1boiA1 TRP 287 HH2 0.31 0.01 -0.04 -0.04 7.19 7.42 1boiA1 VAL 288 H 0.03 0.56 0.29 -0.55 8.24 8.58 1boiA1 VAL 288 HA -0.04 0.22 0.89 -0.75 4.13 4.45 1boiA1 VAL 288 HB -0.07 -0.03 0.01 -0.04 2.12 1.99 1boiA1 VAL 288 HG13 -0.05 0.01 -0.20 -0.04 0.97 0.69 1boiA1 VAL 288 HG23 -0.38 -0.00 -0.08 -0.04 0.95 0.45 1boiA1 SER 289 H 0.04 0.34 0.12 -0.55 8.46 8.41 1boiA1 SER 289 HA 0.03 0.25 0.69 -0.75 4.49 4.70 1boiA1 SER 289 HB2 0.37 0.22 -0.10 -0.04 3.95 4.40 1boiA1 SER 289 HB3 0.28 -0.07 -0.14 -0.04 3.93 3.96 1boiA1 GLN 290 H 0.03 0.76 0.32 -0.55 8.47 9.03 1boiA1 GLN 290 HA 0.03 0.12 0.63 -0.75 4.36 4.38 1boiA1 GLN 290 HB2 0.03 0.05 -0.04 -0.04 2.15 2.15 1boiA1 GLN 290 HB3 0.03 -0.01 -0.03 -0.04 2.02 1.97 1boiA1 GLN 290 HG2 0.03 0.00 0.07 -0.04 2.40 2.46 1boiA1 GLN 290 HG3 0.03 0.02 0.01 -0.04 2.39 2.41 1boiA1 GLN 290 HE21 0.04 -0.02 -0.01 -0.04 6.97 6.94 1boiA1 GLN 290 HE22 0.04 0.02 -0.01 -0.04 7.69 7.71 1boiA1 GLY 291 H 0.06 0.12 -0.23 -0.55 8.43 7.83 1boiA1 GLY 291 HA2 0.04 0.13 0.54 -0.51 4.01 4.21 1boiA1 GLY 291 HA3 0.06 0.07 0.31 -0.51 4.01 3.95 1boiA1 LYS 292 H 0.05 0.20 -1.02 -0.55 8.42 7.10 1boiA1 LYS 292 HA 0.02 0.10 0.29 -0.75 4.32 3.98 1boiA1 LYS 292 HB2 0.03 -0.00 -0.33 -0.04 1.87 1.52 1boiA1 LYS 292 HB3 0.03 0.03 -0.01 -0.04 1.79 1.79 1boiA1 LYS 292 HG2 -0.00 0.01 0.15 -0.04 1.46 1.57 1boiA1 LYS 292 HG3 0.01 0.01 0.05 -0.04 1.46 1.48 1boiA1 LYS 292 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1boiA1 LYS 292 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 1boiA1 LYS 292 HE2 -0.01 0.01 0.05 -0.04 2.99 2.99 1boiA1 LYS 292 HE3 -0.00 0.00 0.03 -0.04 2.99 2.98 1boiA1 GLY 293 H 0.11 0.27 -0.83 -0.55 8.43 7.44 1boiA1 GLY 293 HA2 0.08 0.15 0.14 -0.51 4.01 3.86 1boiA1 GLY 293 HA3 0.10 0.06 0.21 -0.51 4.01 3.87