============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. TYR 7 0.840 12.302 36.398 -10.356 -99.200 -91.000 TYR 50 0.840 39.250 41.949 -23.900 -99.200 -91.000 TYR 56 0.840 34.102 23.446 -25.777 -99.200 -91.000 TRP 75 1.040 33.187 7.061 -6.592 -99.200 -91.000 TRP6 75 1.020 34.620 7.169 -4.702 -99.200 -91.000 PHE 87 1.000 35.710 38.776 -17.710 -99.200 -91.000 PHE 103 1.000 35.144 21.976 -20.532 -99.200 -91.000 TRP 106 1.040 32.794 24.066 -11.531 -99.200 -91.000 TRP6 106 1.020 34.903 23.036 -11.268 -99.200 -91.000 TYR 122 0.840 27.309 9.597 -18.557 -99.200 -91.000 TRP 142 1.040 19.167 33.024 -20.177 -99.200 -91.000 TRP6 142 1.020 19.074 34.017 -22.320 -99.200 -91.000 HIS 145 0.900 17.538 27.220 -26.281 -99.200 -91.000 PHE 149 1.000 25.138 13.671 -21.509 -99.200 -91.000 HIS 153 0.900 24.016 3.071 -10.327 -99.200 -91.000 PHE 165 1.000 28.209 10.371 -12.825 -99.200 -91.000 TYR 182 0.840 13.252 27.760 -24.343 -99.200 -91.000 TYR 184 0.840 17.150 15.813 -23.064 -99.200 -91.000 HIS 186 0.900 19.933 13.322 -21.134 -99.200 -91.000 TYR 207 0.840 15.242 26.625 -11.299 -99.200 -91.000 HIS 208 0.900 12.207 30.615 -19.500 -99.200 -91.000 HIS 209 0.900 9.470 28.056 -22.255 -99.200 -91.000 TYR 211 0.840 12.381 16.247 -22.243 -99.200 -91.000 TYR 212 0.840 13.827 20.133 -14.874 -99.200 -91.000 HIS 228 0.900 7.225 32.535 -13.127 -99.200 -91.000 TYR 230 0.840 7.869 31.002 -17.587 -99.200 -91.000 TYR 234 0.840 9.055 20.200 -13.489 -99.200 -91.000 TRP 256 1.040 2.828 16.491 -19.300 -99.200 -91.000 TRP6 256 1.020 0.707 16.568 -20.342 -99.200 -91.000 PHE 257 1.000 4.676 19.228 -12.012 -99.200 -91.000 TYR 268 0.840 14.292 15.084 2.105 -99.200 -91.000 PHE 273 1.000 6.480 21.883 7.264 -99.200 -91.000 TRP 276 1.040 2.493 23.976 -2.960 -99.200 -91.000 TRP6 276 1.020 4.010 22.806 -1.566 -99.200 -91.000 PHE 289 1.000 -2.207 14.305 -7.165 -99.200 -91.000 TYR 292 0.840 -1.934 13.983 -16.760 -99.200 -91.000 TRP 296 1.040 1.269 12.913 -4.146 -99.200 -91.000 TRP6 296 1.020 2.496 14.934 -4.147 -99.200 -91.000 TYR 303 0.840 5.186 14.069 5.003 -99.200 -91.000 TRP 309 1.040 -2.099 20.327 -8.401 -99.200 -91.000 TRP6 309 1.020 0.157 19.621 -8.482 -99.200 -91.000 PHE 315 1.000 6.429 33.858 -6.845 -99.200 -91.000 TYR 320 0.840 10.243 36.880 -14.707 -99.200 -91.000 TYR 322 0.840 5.476 34.990 -16.977 -99.200 -91.000 TYR 337 0.840 10.363 24.875 -30.146 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o88A1 ALA 1 HA 0.02 -0.14 0.21 -0.75 4.34 3.67 1o88A1 ALA 1 HB3 0.04 0.00 0.04 -0.04 1.41 1.45 1o88A1 THR 2 H -0.01 0.10 0.02 -0.55 8.28 7.84 1o88A1 THR 2 HA -0.02 0.29 0.37 -0.75 4.39 4.28 1o88A1 THR 2 HB -0.02 -0.12 -0.22 -0.04 4.32 3.92 1o88A1 THR 2 HG23 0.02 0.01 -0.21 -0.04 1.22 1.00 1o88A1 ASP 3 H -0.06 0.09 -0.28 -0.55 8.40 7.60 1o88A1 ASP 3 HA -0.14 0.03 0.58 -0.75 4.63 4.35 1o88A1 ASP 3 HB2 -0.03 -0.04 0.06 -0.04 2.71 2.66 1o88A1 ASP 3 HB3 -0.04 0.07 0.08 -0.04 2.70 2.77 1o88A1 THR 4 H -0.34 0.18 0.28 -0.55 8.28 7.85 1o88A1 THR 4 HA -1.09 0.27 0.85 -0.75 4.39 3.67 1o88A1 THR 4 HB -1.75 -0.06 0.04 -0.04 4.32 2.51 1o88A1 THR 4 HG23 -1.05 0.03 -0.20 -0.04 1.22 -0.04 1o88A1 GLY 5 H -0.17 0.05 0.07 -0.55 8.43 7.83 1o88A1 GLY 5 HA2 0.01 0.13 0.31 -0.51 4.01 3.95 1o88A1 GLY 5 HA3 -0.06 0.12 0.53 -0.51 4.01 4.09 1o88A1 GLY 6 H -0.44 0.14 -0.13 -0.55 8.43 7.46 1o88A1 GLY 6 HA2 -1.55 0.14 0.51 -0.51 4.01 2.60 1o88A1 GLY 6 HA3 -0.39 0.02 0.21 -0.51 4.01 3.33 1o88A1 TYR 7 H -0.24 0.16 0.06 -0.55 8.29 7.72 1o88A1 TYR 7 HA -0.05 0.05 0.29 -0.75 4.56 4.09 1o88A1 TYR 7 HB2 0.00 0.08 0.12 -0.04 3.06 3.23 1o88A1 TYR 7 HB3 0.04 0.00 0.09 -0.04 2.98 3.07 1o88A1 TYR 7 HD2 0.17 -0.00 -0.20 -0.04 7.15 7.07 1o88A1 TYR 7 HE2 0.28 0.02 -0.11 -0.04 6.85 7.01 1o88A1 ALA 8 H -0.06 0.03 -0.44 -0.55 8.40 7.38 1o88A1 ALA 8 HA 0.01 0.00 0.39 -0.75 4.34 3.99 1o88A1 ALA 8 HB3 -0.03 -0.01 -0.18 -0.04 1.41 1.14 1o88A1 ALA 9 H -0.01 0.14 0.10 -0.55 8.40 8.09 1o88A1 ALA 9 HA -0.12 0.43 0.93 -0.75 4.34 4.83 1o88A1 ALA 9 HB3 -0.01 -0.02 0.10 -0.04 1.41 1.44 1o88A1 THR 10 H -0.11 0.45 0.02 -0.55 8.28 8.09 1o88A1 THR 10 HA 0.03 0.11 0.59 -0.75 4.39 4.37 1o88A1 THR 10 HB 0.06 0.06 -0.18 -0.04 4.32 4.22 1o88A1 THR 10 HG23 0.15 0.03 -0.33 -0.04 1.22 1.02 1o88A1 ALA 11 H 0.08 0.19 0.08 -0.55 8.40 8.20 1o88A1 ALA 11 HA 0.15 0.27 0.80 -0.75 4.34 4.81 1o88A1 ALA 11 HB3 0.08 0.05 -0.08 -0.04 1.41 1.41 1o88A1 GLY 12 H 0.12 -0.05 -0.14 -0.55 8.43 7.81 1o88A1 GLY 12 HA2 0.12 0.17 0.08 -0.51 4.01 3.86 1o88A1 GLY 12 HA3 0.13 0.01 0.23 -0.51 4.01 3.87 1o88A1 GLY 13 H 0.09 0.11 -0.23 -0.55 8.43 7.85 1o88A1 GLY 13 HA2 0.11 0.20 0.29 -0.51 4.01 4.10 1o88A1 GLY 13 HA3 0.09 0.29 0.16 -0.51 4.01 4.04 1o88A1 ASN 14 H 0.09 0.34 -0.32 -0.55 8.53 8.09 1o88A1 ASN 14 HA 0.06 0.07 0.48 -0.75 4.76 4.62 1o88A1 ASN 14 HB2 0.09 0.20 0.15 -0.04 2.88 3.27 1o88A1 ASN 14 HB3 0.07 0.00 0.20 -0.04 2.79 3.02 1o88A1 ASN 14 HD21 0.04 -0.04 -0.06 -0.04 7.03 6.93 1o88A1 ASN 14 HD22 0.06 0.00 -0.02 -0.04 7.74 7.74 1o88A1 VAL 15 H 0.07 0.53 -0.34 -0.55 8.24 7.96 1o88A1 VAL 15 HA 0.05 0.18 0.77 -0.75 4.13 4.38 1o88A1 VAL 15 HB 0.05 -0.20 0.13 -0.04 2.12 2.07 1o88A1 VAL 15 HG13 0.06 0.01 -0.29 -0.04 0.97 0.71 1o88A1 VAL 15 HG23 0.07 0.06 -0.16 -0.04 0.95 0.88 1o88A1 THR 16 H 0.04 0.12 0.10 -0.55 8.28 8.00 1o88A1 THR 16 HA 0.03 0.03 0.57 -0.75 4.39 4.27 1o88A1 THR 16 HB 0.03 -0.01 0.15 -0.04 4.32 4.45 1o88A1 THR 16 HG23 0.03 0.01 -0.08 -0.04 1.22 1.14 1o88A1 GLY 17 H 0.03 0.12 0.21 -0.55 8.43 8.23 1o88A1 GLY 17 HA2 0.02 -0.03 0.33 -0.51 4.01 3.82 1o88A1 GLY 17 HA3 0.04 0.10 0.49 -0.51 4.01 4.14 1o88A1 ALA 18 H 0.05 0.17 -0.25 -0.55 8.40 7.83 1o88A1 ALA 18 HA 0.11 0.15 0.28 -0.75 4.34 4.13 1o88A1 ALA 18 HB3 0.07 -0.03 -0.04 -0.04 1.41 1.37 1o88A1 VAL 19 H 0.15 0.68 0.26 -0.55 8.24 8.78 1o88A1 VAL 19 HA -0.01 0.08 0.85 -0.75 4.13 4.29 1o88A1 VAL 19 HB 0.17 0.04 0.19 -0.04 2.12 2.48 1o88A1 VAL 19 HG13 -0.07 -0.02 -0.10 -0.04 0.97 0.73 1o88A1 VAL 19 HG23 -0.43 0.03 -0.00 -0.04 0.95 0.51 1o88A1 SER 20 H 0.01 0.16 0.14 -0.55 8.46 8.22 1o88A1 SER 20 HA 0.04 0.24 0.93 -0.75 4.49 4.94 1o88A1 SER 20 HB2 0.01 -0.04 0.13 -0.04 3.95 4.02 1o88A1 SER 20 HB3 0.01 -0.01 -0.00 -0.04 3.93 3.89 1o88A1 LYS 21 H 0.03 0.69 0.45 -0.55 8.42 9.03 1o88A1 LYS 21 HA 0.02 0.14 0.89 -0.75 4.32 4.61 1o88A1 LYS 21 HB2 0.03 -0.03 -0.01 -0.04 1.87 1.82 1o88A1 LYS 21 HB3 0.03 -0.02 -0.02 -0.04 1.79 1.73 1o88A1 LYS 21 HG2 0.06 0.01 -0.62 -0.04 1.46 0.87 1o88A1 LYS 21 HG3 0.08 0.01 -0.13 -0.04 1.46 1.38 1o88A1 LYS 21 HD2 0.03 -0.06 0.01 -0.04 1.69 1.62 1o88A1 LYS 21 HD3 0.02 0.13 0.02 -0.04 1.68 1.81 1o88A1 LYS 21 HE2 0.03 0.03 -0.10 -0.04 2.99 2.91 1o88A1 LYS 21 HE3 0.09 0.01 -0.06 -0.04 2.99 2.98 1o88A1 THR 22 H 0.01 0.20 0.18 -0.55 8.28 8.12 1o88A1 THR 22 HA 0.01 0.25 1.05 -0.75 4.39 4.95 1o88A1 THR 22 HB -0.00 -0.03 0.15 -0.04 4.32 4.40 1o88A1 THR 22 HG23 -0.02 -0.01 -0.11 -0.04 1.22 1.04 1o88A1 ALA 23 H 0.04 0.81 0.34 -0.55 8.40 9.04 1o88A1 ALA 23 HA 0.03 0.10 0.87 -0.75 4.34 4.59 1o88A1 ALA 23 HB3 0.12 0.02 -0.00 -0.04 1.41 1.50 1o88A1 THR 24 H 0.00 0.19 0.17 -0.55 8.28 8.09 1o88A1 THR 24 HA -0.12 0.11 0.82 -0.75 4.39 4.44 1o88A1 THR 24 HB -0.05 0.05 0.13 -0.04 4.32 4.40 1o88A1 THR 24 HG23 -0.03 0.04 -0.07 -0.04 1.22 1.11 1o88A1 SER 25 H 0.08 0.14 0.03 -0.55 8.46 8.16 1o88A1 SER 25 HA 0.20 0.22 0.62 -0.75 4.49 4.78 1o88A1 SER 25 HB2 0.02 -0.02 0.16 -0.04 3.95 4.07 1o88A1 SER 25 HB3 0.02 0.23 -0.18 -0.04 3.93 3.96 1o88A1 MET 26 H -0.04 0.24 0.15 -0.55 8.47 8.28 1o88A1 MET 26 HA -0.58 0.14 0.38 -0.75 4.52 3.71 1o88A1 MET 26 HB2 -1.02 0.05 0.09 -0.04 2.15 1.22 1o88A1 MET 26 HB3 -0.36 -0.02 0.12 -0.04 2.03 1.73 1o88A1 MET 26 HG2 -0.53 0.00 -0.25 -0.04 2.63 1.81 1o88A1 MET 26 HG3 -1.48 0.04 -0.06 -0.04 2.56 1.02 1o88A1 MET 26 HE3 -0.21 0.03 -0.08 -0.04 2.10 1.80 1o88A1 GLN 27 H -0.12 0.10 -0.06 -0.55 8.47 7.85 1o88A1 GLN 27 HA -0.12 0.14 0.37 -0.75 4.36 4.00 1o88A1 GLN 27 HB2 -0.07 0.05 0.10 -0.04 2.15 2.18 1o88A1 GLN 27 HB3 -0.05 -0.03 0.04 -0.04 2.02 1.94 1o88A1 GLN 27 HG2 -0.04 0.06 0.00 -0.04 2.40 2.38 1o88A1 GLN 27 HG3 -0.04 0.01 -0.11 -0.04 2.39 2.22 1o88A1 GLN 27 HE21 -0.04 0.06 0.01 -0.04 6.97 6.96 1o88A1 GLN 27 HE22 -0.03 0.01 0.01 -0.04 7.69 7.64 1o88A1 ASP 28 H -0.03 0.01 -0.44 -0.55 8.40 7.39 1o88A1 ASP 28 HA -0.02 0.11 0.38 -0.75 4.63 4.36 1o88A1 ASP 28 HB2 0.03 -0.03 0.22 -0.04 2.71 2.88 1o88A1 ASP 28 HB3 0.01 0.12 0.10 -0.04 2.70 2.88 1o88A1 ILE 29 H -0.04 0.35 -0.14 -0.55 8.25 7.87 1o88A1 ILE 29 HA -0.03 0.03 0.34 -0.75 4.18 3.77 1o88A1 ILE 29 HB -0.16 0.15 0.13 -0.04 1.89 1.97 1o88A1 ILE 29 HG12 0.06 -0.03 -0.01 -0.04 1.49 1.46 1o88A1 ILE 29 HG13 0.03 0.13 0.12 -0.04 1.21 1.45 1o88A1 ILE 29 HG23 -0.08 0.01 -0.09 -0.04 0.93 0.73 1o88A1 ILE 29 HD13 -0.10 -0.01 -0.07 -0.04 0.88 0.66 1o88A1 VAL 30 H -0.12 0.35 -0.20 -0.55 8.24 7.73 1o88A1 VAL 30 HA -0.09 0.06 0.39 -0.75 4.13 3.74 1o88A1 VAL 30 HB -0.08 0.11 0.20 -0.04 2.12 2.31 1o88A1 VAL 30 HG13 -0.05 -0.00 -0.05 -0.04 0.97 0.83 1o88A1 VAL 30 HG23 -0.15 0.05 0.05 -0.04 0.95 0.85 1o88A1 ASN 31 H -0.05 0.55 -0.05 -0.55 8.53 8.43 1o88A1 ASN 31 HA -0.02 0.02 0.43 -0.75 4.76 4.44 1o88A1 ASN 31 HB2 -0.02 0.03 0.17 -0.04 2.88 3.03 1o88A1 ASN 31 HB3 -0.00 -0.02 0.03 -0.04 2.79 2.76 1o88A1 ASN 31 HD21 -0.02 -0.04 -0.03 -0.04 7.03 6.90 1o88A1 ASN 31 HD22 -0.02 -0.06 -0.06 -0.04 7.74 7.57 1o88A1 ILE 32 H -0.02 0.64 -0.09 -0.55 8.25 8.22 1o88A1 ILE 32 HA 0.02 0.03 0.42 -0.75 4.18 3.89 1o88A1 ILE 32 HB -0.02 0.06 0.12 -0.04 1.89 2.01 1o88A1 ILE 32 HG12 0.02 -0.01 -0.02 -0.04 1.49 1.45 1o88A1 ILE 32 HG13 0.00 0.04 0.02 -0.04 1.21 1.23 1o88A1 ILE 32 HG23 0.01 0.00 -0.22 -0.04 0.93 0.68 1o88A1 ILE 32 HD13 0.01 -0.01 -0.26 -0.04 0.88 0.58 1o88A1 ILE 33 H -0.07 0.54 -0.07 -0.55 8.25 8.10 1o88A1 ILE 33 HA -0.21 0.05 0.41 -0.75 4.18 3.67 1o88A1 ILE 33 HB -0.10 0.12 0.17 -0.04 1.89 2.03 1o88A1 ILE 33 HG12 -0.33 -0.03 0.01 -0.04 1.49 1.09 1o88A1 ILE 33 HG13 -0.15 0.05 0.09 -0.04 1.21 1.16 1o88A1 ILE 33 HG23 -0.23 -0.00 -0.09 -0.04 0.93 0.56 1o88A1 ILE 33 HD13 -0.15 -0.03 -0.08 -0.04 0.88 0.59 1o88A1 ASP 34 H -0.03 0.42 -0.20 -0.55 8.40 8.05 1o88A1 ASP 34 HA 0.02 0.03 0.38 -0.75 4.63 4.31 1o88A1 ASP 34 HB2 -0.01 0.11 0.15 -0.04 2.71 2.93 1o88A1 ASP 34 HB3 0.00 0.07 0.11 -0.04 2.70 2.84 1o88A1 ALA 35 H 0.02 0.47 -0.18 -0.55 8.40 8.16 1o88A1 ALA 35 HA 0.05 0.02 0.49 -0.75 4.34 4.14 1o88A1 ALA 35 HB3 0.07 0.01 0.12 -0.04 1.41 1.57 1o88A1 ALA 36 H 0.00 0.36 -0.37 -0.55 8.40 7.84 1o88A1 ALA 36 HA -0.40 0.08 0.50 -0.75 4.34 3.76 1o88A1 ALA 36 HB3 -0.15 0.04 0.16 -0.04 1.41 1.42 1o88A1 ARG 37 H 0.02 0.36 -0.62 -0.55 8.46 7.67 1o88A1 ARG 37 HA -0.05 -0.03 0.89 -0.75 4.34 4.40 1o88A1 ARG 37 HB2 0.03 0.15 0.09 -0.04 1.90 2.13 1o88A1 ARG 37 HB3 0.01 -0.11 0.20 -0.04 1.80 1.86 1o88A1 ARG 37 HG2 0.16 -0.05 0.01 -0.04 1.67 1.75 1o88A1 ARG 37 HG3 0.13 0.26 0.05 -0.04 1.67 2.07 1o88A1 ARG 37 HD2 0.05 -0.01 0.05 -0.04 3.22 3.26 1o88A1 ARG 37 HD3 0.05 -0.06 0.04 -0.04 3.22 3.21 1o88A1 LEU 38 H 0.02 0.41 -0.20 -0.55 8.37 8.05 1o88A1 LEU 38 HA 0.03 0.20 0.74 -0.75 4.35 4.56 1o88A1 LEU 38 HB2 0.08 0.11 0.09 -0.04 1.64 1.89 1o88A1 LEU 38 HB3 0.05 -0.09 -0.09 -0.04 1.64 1.48 1o88A1 LEU 38 HG 0.04 0.03 -0.04 -0.04 1.64 1.63 1o88A1 LEU 38 HD13 0.04 -0.01 0.01 -0.04 0.93 0.92 1o88A1 LEU 38 HD23 0.02 0.03 -0.31 -0.04 0.89 0.59 1o88A1 ASP 39 H 0.04 0.60 0.24 -0.55 8.40 8.73 1o88A1 ASP 39 HA 0.09 0.23 0.60 -0.75 4.63 4.80 1o88A1 ASP 39 HB2 0.04 -0.07 0.20 -0.04 2.71 2.83 1o88A1 ASP 39 HB3 0.03 0.13 0.06 -0.04 2.70 2.88 1o88A1 ALA 40 H 0.04 0.18 0.17 -0.55 8.40 8.24 1o88A1 ALA 40 HA 0.03 0.15 0.37 -0.75 4.34 4.14 1o88A1 ALA 40 HB3 0.02 0.01 0.12 -0.04 1.41 1.53 1o88A1 ASN 41 H 0.03 -0.01 -0.35 -0.55 8.53 7.65 1o88A1 ASN 41 HA 0.02 0.23 0.74 -0.75 4.76 4.99 1o88A1 ASN 41 HB2 0.02 -0.06 0.02 -0.04 2.88 2.82 1o88A1 ASN 41 HB3 0.01 0.04 0.12 -0.04 2.79 2.92 1o88A1 ASN 41 HD21 0.01 0.02 -0.01 -0.04 7.03 7.01 1o88A1 ASN 41 HD22 0.01 0.00 0.00 -0.04 7.74 7.72 1o88A1 GLY 42 H 0.03 0.57 -0.31 -0.55 8.43 8.17 1o88A1 GLY 42 HA2 0.03 0.09 0.26 -0.51 4.01 3.88 1o88A1 GLY 42 HA3 0.02 0.10 0.52 -0.51 4.01 4.14 1o88A1 LYS 43 H 0.02 -0.08 -0.20 -0.55 8.42 7.61 1o88A1 LYS 43 HA 0.01 0.18 0.85 -0.75 4.32 4.61 1o88A1 LYS 43 HB2 0.01 -0.09 0.03 -0.04 1.87 1.77 1o88A1 LYS 43 HB3 0.01 0.09 0.05 -0.04 1.79 1.89 1o88A1 LYS 43 HG2 0.01 0.04 -0.04 -0.04 1.46 1.44 1o88A1 LYS 43 HG3 0.01 0.04 -0.24 -0.04 1.46 1.23 1o88A1 LYS 43 HD2 0.01 -0.05 -0.03 -0.04 1.69 1.58 1o88A1 LYS 43 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 1o88A1 LYS 43 HE2 0.01 0.04 -0.03 -0.04 2.99 2.97 1o88A1 LYS 43 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.92 1o88A1 LYS 44 H 0.01 0.09 0.14 -0.55 8.42 8.10 1o88A1 LYS 44 HA 0.01 0.36 0.65 -0.75 4.32 4.58 1o88A1 LYS 44 HB2 0.00 -0.09 0.10 -0.04 1.87 1.85 1o88A1 LYS 44 HB3 -0.00 0.04 -0.05 -0.04 1.79 1.75 1o88A1 LYS 44 HG2 0.01 0.09 -0.08 -0.04 1.46 1.44 1o88A1 LYS 44 HG3 0.01 -0.04 -0.01 -0.04 1.46 1.39 1o88A1 LYS 44 HD2 0.01 -0.05 0.01 -0.04 1.69 1.61 1o88A1 LYS 44 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 1o88A1 LYS 44 HE2 0.02 0.06 -0.02 -0.04 2.99 3.01 1o88A1 LYS 44 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.95 1o88A1 VAL 45 H -0.02 0.78 0.32 -0.55 8.24 8.76 1o88A1 VAL 45 HA -0.02 0.07 0.85 -0.75 4.13 4.27 1o88A1 VAL 45 HB -0.06 -0.02 -0.28 -0.04 2.12 1.72 1o88A1 VAL 45 HG13 -0.05 0.04 -0.08 -0.04 0.97 0.84 1o88A1 VAL 45 HG23 0.00 0.00 -0.14 -0.04 0.95 0.77 1o88A1 LYS 46 H -0.03 0.12 0.12 -0.55 8.42 8.07 1o88A1 LYS 46 HA -0.04 0.04 0.59 -0.75 4.32 4.15 1o88A1 LYS 46 HB2 -0.02 -0.01 0.13 -0.04 1.87 1.93 1o88A1 LYS 46 HB3 -0.03 0.01 0.15 -0.04 1.79 1.87 1o88A1 LYS 46 HG2 -0.02 -0.03 0.01 -0.04 1.46 1.39 1o88A1 LYS 46 HG3 -0.03 0.05 -0.11 -0.04 1.46 1.32 1o88A1 LYS 46 HD2 -0.02 0.02 0.13 -0.04 1.69 1.78 1o88A1 LYS 46 HD3 -0.01 -0.02 0.04 -0.04 1.68 1.65 1o88A1 LYS 46 HE2 0.00 -0.00 0.03 -0.04 2.99 2.98 1o88A1 LYS 46 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.93 1o88A1 GLY 47 H -0.10 0.24 0.28 -0.55 8.43 8.32 1o88A1 GLY 47 HA2 -0.16 0.02 0.37 -0.51 4.01 3.73 1o88A1 GLY 47 HA3 -0.16 0.16 0.72 -0.51 4.01 4.22 1o88A1 GLY 48 H -0.22 0.40 -0.29 -0.55 8.43 7.77 1o88A1 GLY 48 HA2 -0.32 0.02 0.43 -0.51 4.01 3.63 1o88A1 GLY 48 HA3 -1.18 0.10 0.85 -0.51 4.01 3.27 1o88A1 ALA 49 H -0.25 0.73 0.39 -0.55 8.40 8.73 1o88A1 ALA 49 HA -0.05 0.07 0.68 -0.75 4.34 4.29 1o88A1 ALA 49 HB3 -0.00 -0.02 -0.25 -0.04 1.41 1.10 1o88A1 TYR 50 H -0.35 0.27 0.18 -0.55 8.29 7.84 1o88A1 TYR 50 HA 0.03 0.13 0.56 -0.75 4.56 4.52 1o88A1 TYR 50 HB2 0.05 0.16 0.12 -0.04 3.06 3.36 1o88A1 TYR 50 HB3 0.04 0.01 -0.04 -0.04 2.98 2.95 1o88A1 TYR 50 HD2 0.06 0.15 -0.20 -0.04 7.15 7.12 1o88A1 TYR 50 HE2 0.05 0.03 -0.01 -0.04 6.85 6.88 1o88A1 PRO 51 HA 0.22 0.22 0.46 -0.51 4.44 4.83 1o88A1 PRO 51 HB2 0.13 -0.11 -0.09 -0.04 2.28 2.16 1o88A1 PRO 51 HB3 0.12 0.09 0.04 -0.04 2.02 2.24 1o88A1 PRO 51 HG2 0.09 0.12 -0.08 -0.04 2.03 2.12 1o88A1 PRO 51 HG3 0.09 0.17 0.02 -0.04 2.03 2.27 1o88A1 PRO 51 HD2 0.17 0.21 0.01 -0.04 3.68 4.03 1o88A1 PRO 51 HD3 0.14 0.09 0.16 -0.04 3.65 4.00 1o88A1 LEU 52 H 0.16 0.52 0.39 -0.55 8.37 8.90 1o88A1 LEU 52 HA 0.15 0.29 1.16 -0.75 4.35 5.20 1o88A1 LEU 52 HB2 -0.03 -0.03 0.16 -0.04 1.64 1.70 1o88A1 LEU 52 HB3 0.00 -0.08 -0.13 -0.04 1.64 1.40 1o88A1 LEU 52 HG 0.10 0.13 -0.16 -0.04 1.64 1.67 1o88A1 LEU 52 HD13 -0.20 -0.02 -0.10 -0.04 0.93 0.57 1o88A1 LEU 52 HD23 0.20 0.02 -0.02 -0.04 0.89 1.05 1o88A1 VAL 53 H 0.07 0.63 0.23 -0.55 8.24 8.62 1o88A1 VAL 53 HA 0.03 0.11 0.96 -0.75 4.13 4.48 1o88A1 VAL 53 HB 0.04 -0.04 0.08 -0.04 2.12 2.15 1o88A1 VAL 53 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.81 1o88A1 VAL 53 HG23 0.05 -0.00 -0.36 -0.04 0.95 0.60 1o88A1 ILE 54 H 0.01 0.82 0.36 -0.55 8.25 8.90 1o88A1 ILE 54 HA 0.02 0.32 1.17 -0.75 4.18 4.94 1o88A1 ILE 54 HB 0.00 -0.03 0.22 -0.04 1.89 2.04 1o88A1 ILE 54 HG12 0.00 0.03 -0.11 -0.04 1.49 1.37 1o88A1 ILE 54 HG13 -0.02 -0.00 -0.17 -0.04 1.21 0.97 1o88A1 ILE 54 HG23 0.04 -0.03 -0.24 -0.04 0.93 0.66 1o88A1 ILE 54 HD13 -0.07 -0.01 -0.06 -0.04 0.88 0.70 1o88A1 THR 55 H 0.03 0.65 0.40 -0.55 8.28 8.81 1o88A1 THR 55 HA 0.04 0.38 0.96 -0.75 4.39 5.01 1o88A1 THR 55 HB 0.01 -0.07 0.18 -0.04 4.32 4.39 1o88A1 THR 55 HG23 -0.00 0.00 -0.17 -0.04 1.22 1.01 1o88A1 TYR 56 H 0.15 0.70 0.30 -0.55 8.29 8.90 1o88A1 TYR 56 HA 0.01 0.17 0.92 -0.75 4.56 4.90 1o88A1 TYR 56 HB2 0.03 -0.01 -0.02 -0.04 3.06 3.02 1o88A1 TYR 56 HB3 0.01 0.06 0.11 -0.04 2.98 3.12 1o88A1 TYR 56 HD2 0.03 0.01 -0.11 -0.04 7.15 7.04 1o88A1 TYR 56 HE2 0.07 -0.09 -0.32 -0.04 6.85 6.47 1o88A1 THR 57 H -0.27 0.68 0.40 -0.55 8.28 8.53 1o88A1 THR 57 HA -0.22 0.18 0.99 -0.75 4.39 4.59 1o88A1 THR 57 HB -0.12 0.02 0.14 -0.04 4.32 4.32 1o88A1 THR 57 HG23 -0.06 0.02 -0.15 -0.04 1.22 0.98 1o88A1 GLY 58 H -1.35 -0.01 -0.05 -0.55 8.43 6.47 1o88A1 GLY 58 HA2 -0.21 0.12 0.51 -0.51 4.01 3.91 1o88A1 GLY 58 HA3 -0.35 -0.03 0.23 -0.51 4.01 3.36 1o88A1 ASN 59 H -0.03 0.22 0.25 -0.55 8.53 8.43 1o88A1 ASN 59 HA 0.04 0.04 1.02 -0.75 4.76 5.11 1o88A1 ASN 59 HB2 -0.03 0.21 0.02 -0.04 2.88 3.04 1o88A1 ASN 59 HB3 -0.01 -0.03 0.22 -0.04 2.79 2.92 1o88A1 ASN 59 HD21 0.01 -0.06 0.04 -0.04 7.03 6.98 1o88A1 ASN 59 HD22 -0.00 0.53 0.22 -0.04 7.74 8.45 1o88A1 GLU 60 H 0.08 0.26 -0.04 -0.55 8.60 8.35 1o88A1 GLU 60 HA 0.06 0.21 0.95 -0.75 4.29 4.76 1o88A1 GLU 60 HB2 0.07 -0.00 -0.04 -0.04 2.09 2.07 1o88A1 GLU 60 HB3 0.07 -0.02 0.19 -0.04 1.99 2.20 1o88A1 GLU 60 HG2 0.13 0.10 -0.07 -0.04 2.34 2.45 1o88A1 GLU 60 HG3 0.22 0.11 -0.19 -0.04 2.34 2.44 1o88A1 ASP 61 H 0.04 0.22 -0.17 -0.55 8.40 7.94 1o88A1 ASP 61 HA 0.05 0.11 0.32 -0.75 4.63 4.36 1o88A1 ASP 61 HB2 0.02 0.00 0.06 -0.04 2.71 2.75 1o88A1 ASP 61 HB3 0.03 0.06 -0.03 -0.04 2.70 2.71 1o88A1 SER 62 H 0.02 0.12 -0.24 -0.55 8.46 7.81 1o88A1 SER 62 HA 0.01 0.09 0.36 -0.75 4.49 4.19 1o88A1 SER 62 HB2 0.02 -0.04 0.05 -0.04 3.95 3.93 1o88A1 SER 62 HB3 0.01 0.06 -0.02 -0.04 3.93 3.94 1o88A1 LEU 63 H 0.03 0.11 -0.21 -0.55 8.37 7.74 1o88A1 LEU 63 HA 0.01 0.06 0.46 -0.75 4.35 4.12 1o88A1 LEU 63 HB2 0.04 0.09 0.18 -0.04 1.64 1.91 1o88A1 LEU 63 HB3 0.03 0.09 0.09 -0.04 1.64 1.81 1o88A1 LEU 63 HG 0.03 -0.11 0.07 -0.04 1.64 1.59 1o88A1 LEU 63 HD13 0.06 0.00 0.06 -0.04 0.93 1.01 1o88A1 LEU 63 HD23 0.02 0.02 0.02 -0.04 0.89 0.91 1o88A1 ILE 64 H 0.02 0.38 -0.13 -0.55 8.25 7.97 1o88A1 ILE 64 HA -0.00 0.15 0.31 -0.75 4.18 3.88 1o88A1 ILE 64 HB 0.07 -0.03 0.11 -0.04 1.89 2.00 1o88A1 ILE 64 HG12 -0.01 0.25 -0.01 -0.04 1.49 1.68 1o88A1 ILE 64 HG13 0.02 -0.05 -0.06 -0.04 1.21 1.08 1o88A1 ILE 64 HG23 0.20 -0.00 -0.20 -0.04 0.93 0.88 1o88A1 ILE 64 HD13 0.09 -0.02 -0.19 -0.04 0.88 0.72 1o88A1 ASN 65 H -0.01 0.76 -0.04 -0.55 8.53 8.69 1o88A1 ASN 65 HA -0.08 0.03 0.34 -0.75 4.76 4.30 1o88A1 ASN 65 HB2 -0.01 0.04 0.09 -0.04 2.88 2.96 1o88A1 ASN 65 HB3 -0.02 -0.03 -0.01 -0.04 2.79 2.69 1o88A1 ASN 65 HD21 0.01 -0.05 -0.07 -0.04 7.03 6.88 1o88A1 ASN 65 HD22 0.00 -0.04 -0.12 -0.04 7.74 7.54 1o88A1 ALA 66 H -0.03 0.48 -0.17 -0.55 8.40 8.13 1o88A1 ALA 66 HA -0.03 0.03 0.50 -0.75 4.34 4.08 1o88A1 ALA 66 HB3 -0.01 0.02 0.10 -0.04 1.41 1.47 1o88A1 ALA 67 H -0.06 0.51 -0.15 -0.55 8.40 8.15 1o88A1 ALA 67 HA 0.01 0.03 0.38 -0.75 4.34 4.01 1o88A1 ALA 67 HB3 0.05 0.03 0.11 -0.04 1.41 1.55 1o88A1 ALA 68 H -0.34 0.48 -0.19 -0.55 8.40 7.81 1o88A1 ALA 68 HA -0.69 0.00 0.38 -0.75 4.34 3.28 1o88A1 ALA 68 HB3 -0.50 0.03 0.04 -0.04 1.41 0.94 1o88A1 ALA 69 H -0.10 0.31 -0.50 -0.55 8.40 7.56 1o88A1 ALA 69 HA -0.03 0.05 0.54 -0.75 4.34 4.15 1o88A1 ALA 69 HB3 -0.03 0.02 0.12 -0.04 1.41 1.49 1o88A1 ASN 70 H -0.01 0.39 -0.67 -0.55 8.53 7.70 1o88A1 ASN 70 HA 0.03 0.04 0.65 -0.75 4.76 4.72 1o88A1 ASN 70 HB2 -0.00 0.08 -0.25 -0.04 2.88 2.66 1o88A1 ASN 70 HB3 0.00 0.09 0.10 -0.04 2.79 2.94 1o88A1 ASN 70 HD21 -0.02 -0.02 0.02 -0.04 7.03 6.96 1o88A1 ASN 70 HD22 -0.01 0.06 0.02 -0.04 7.74 7.76 1o88A1 ILE 71 H 0.10 0.20 -0.02 -0.55 8.25 7.98 1o88A1 ILE 71 HA 0.26 0.25 0.32 -0.75 4.18 4.26 1o88A1 ILE 71 HB 0.50 -0.01 0.08 -0.04 1.89 2.42 1o88A1 ILE 71 HG12 0.12 0.02 0.04 -0.04 1.49 1.63 1o88A1 ILE 71 HG13 0.19 -0.05 -0.13 -0.04 1.21 1.18 1o88A1 ILE 71 HG23 0.36 0.04 0.06 -0.04 0.93 1.35 1o88A1 ILE 71 HD13 0.25 0.01 -0.10 -0.04 0.88 1.00 1o88A1 CYS 72 H 0.10 0.11 -0.19 -0.55 8.50 7.98 1o88A1 CYS 72 HA 0.18 0.08 0.51 -0.75 4.58 4.60 1o88A1 CYS 72 HB2 0.11 0.05 0.03 -0.04 2.97 3.12 1o88A1 CYS 72 HB3 0.22 0.03 0.13 -0.04 2.97 3.30 1o88A1 GLY 73 H 0.02 0.48 -0.36 -0.55 8.43 8.02 1o88A1 GLY 73 HA2 -0.18 0.09 0.64 -0.51 4.01 4.05 1o88A1 GLY 73 HA3 -0.07 0.06 0.31 -0.51 4.01 3.80 1o88A1 GLN 74 H -0.04 0.38 -0.15 -0.55 8.47 8.12 1o88A1 GLN 74 HA -0.04 0.09 0.53 -0.75 4.36 4.18 1o88A1 GLN 74 HB2 -0.18 0.16 0.22 -0.04 2.15 2.31 1o88A1 GLN 74 HB3 0.09 0.06 0.04 -0.04 2.02 2.17 1o88A1 GLN 74 HG2 0.16 0.04 0.08 -0.04 2.40 2.63 1o88A1 GLN 74 HG3 0.44 0.08 -0.04 -0.04 2.39 2.82 1o88A1 GLN 74 HE21 0.09 -0.09 0.03 -0.04 6.97 6.95 1o88A1 GLN 74 HE22 0.19 0.26 -0.20 -0.04 7.69 7.90 1o88A1 TRP 75 H 0.05 0.22 0.03 -0.55 7.97 7.71 1o88A1 TRP 75 HA -0.09 -0.26 0.51 -0.75 4.62 4.02 1o88A1 TRP 75 HB2 -0.09 0.00 0.02 -0.04 3.23 3.12 1o88A1 TRP 75 HB3 -0.20 0.14 0.21 -0.04 3.23 3.33 1o88A1 TRP 75 HD1 -0.12 -0.01 0.07 -0.04 7.22 7.12 1o88A1 TRP 75 HE1 -0.04 0.05 0.00 -0.04 10.20 10.17 1o88A1 TRP 75 HE3 -0.04 -0.04 -0.32 -0.04 7.59 7.14 1o88A1 TRP 75 HZ2 -0.03 0.03 -0.05 -0.04 7.44 7.35 1o88A1 TRP 75 HZ3 -0.03 -0.00 -0.02 -0.04 7.13 7.04 1o88A1 TRP 75 HH2 -0.02 0.00 0.01 -0.04 7.19 7.14 1o88A1 SER 76 H -0.96 0.17 -0.27 -0.55 8.46 6.85 1o88A1 SER 76 HA -0.24 0.09 0.52 -0.75 4.49 4.11 1o88A1 SER 76 HB2 -0.56 -0.01 0.06 -0.04 3.95 3.40 1o88A1 SER 76 HB3 -1.90 -0.03 0.04 -0.04 3.93 2.00 1o88A1 LYS 77 H -0.17 0.22 -0.23 -0.55 8.42 7.69 1o88A1 LYS 77 HA -0.09 0.03 0.53 -0.75 4.32 4.04 1o88A1 LYS 77 HB2 -0.02 0.03 0.11 -0.04 1.87 1.95 1o88A1 LYS 77 HB3 -0.02 -0.03 0.15 -0.04 1.79 1.85 1o88A1 LYS 77 HG2 -0.09 -0.06 0.07 -0.04 1.46 1.33 1o88A1 LYS 77 HG3 -0.13 0.16 0.19 -0.04 1.46 1.64 1o88A1 LYS 77 HD2 -0.01 0.00 0.08 -0.04 1.69 1.72 1o88A1 LYS 77 HD3 -0.01 -0.04 0.06 -0.04 1.68 1.65 1o88A1 LYS 77 HE2 -0.05 -0.06 0.01 -0.04 2.99 2.86 1o88A1 LYS 77 HE3 -0.06 0.12 -0.06 -0.04 2.99 2.94 1o88A1 ASP 78 H -0.00 0.03 0.14 -0.55 8.40 8.02 1o88A1 ASP 78 HA 0.04 0.10 0.45 -0.75 4.63 4.46 1o88A1 ASP 78 HB2 0.04 -0.07 0.06 -0.04 2.71 2.69 1o88A1 ASP 78 HB3 0.05 0.12 0.05 -0.04 2.70 2.89 1o88A1 PRO 79 HA 0.18 0.28 0.32 -0.51 4.44 4.71 1o88A1 PRO 79 HB2 0.40 -0.01 -0.10 -0.04 2.28 2.52 1o88A1 PRO 79 HB3 0.15 0.09 -0.01 -0.04 2.02 2.21 1o88A1 PRO 79 HG2 0.18 -0.06 0.03 -0.04 2.03 2.14 1o88A1 PRO 79 HG3 0.04 0.20 0.05 -0.04 2.03 2.28 1o88A1 PRO 79 HD2 0.07 -0.00 0.22 -0.04 3.68 3.93 1o88A1 PRO 79 HD3 0.07 0.15 0.17 -0.04 3.65 4.00 1o88A1 ARG 80 H 0.23 0.29 0.15 -0.55 8.46 8.58 1o88A1 ARG 80 HA 0.08 0.15 0.90 -0.75 4.34 4.72 1o88A1 ARG 80 HB2 0.10 0.12 0.28 -0.04 1.90 2.36 1o88A1 ARG 80 HB3 0.05 -0.12 0.02 -0.04 1.80 1.70 1o88A1 ARG 80 HG2 0.06 0.10 -0.19 -0.04 1.67 1.60 1o88A1 ARG 80 HG3 0.08 0.08 -0.01 -0.04 1.67 1.78 1o88A1 ARG 80 HD2 0.01 -0.06 0.01 -0.04 3.22 3.13 1o88A1 ARG 80 HD3 0.04 -0.02 -0.00 -0.04 3.22 3.19 1o88A1 GLY 81 H -0.24 0.27 0.12 -0.55 8.43 8.03 1o88A1 GLY 81 HA2 -0.60 0.14 0.64 -0.51 4.01 3.68 1o88A1 GLY 81 HA3 -2.36 0.08 0.15 -0.51 4.01 1.36 1o88A1 VAL 82 H -0.55 0.71 0.27 -0.55 8.24 8.12 1o88A1 VAL 82 HA -0.25 0.08 0.78 -0.75 4.13 3.98 1o88A1 VAL 82 HB -0.20 0.04 0.16 -0.04 2.12 2.08 1o88A1 VAL 82 HG13 -0.14 -0.00 -0.23 -0.04 0.97 0.56 1o88A1 VAL 82 HG23 -0.43 -0.02 -0.04 -0.04 0.95 0.42 1o88A1 GLU 83 H -0.05 0.16 0.13 -0.55 8.60 8.29 1o88A1 GLU 83 HA 0.12 0.33 0.97 -0.75 4.29 4.96 1o88A1 GLU 83 HB2 0.24 0.00 -0.05 -0.04 2.09 2.25 1o88A1 GLU 83 HB3 0.09 -0.03 0.09 -0.04 1.99 2.10 1o88A1 GLU 83 HG2 0.12 -0.04 -0.28 -0.04 2.34 2.10 1o88A1 GLU 83 HG3 0.23 0.05 -0.10 -0.04 2.34 2.47 1o88A1 ILE 84 H 0.09 0.79 0.22 -0.55 8.25 8.80 1o88A1 ILE 84 HA 0.00 0.17 0.82 -0.75 4.18 4.41 1o88A1 ILE 84 HB 0.04 -0.07 0.14 -0.04 1.89 1.96 1o88A1 ILE 84 HG12 -0.09 0.06 -0.18 -0.04 1.49 1.24 1o88A1 ILE 84 HG13 -0.03 -0.02 -0.44 -0.04 1.21 0.67 1o88A1 ILE 84 HG23 -0.00 0.00 -0.08 -0.04 0.93 0.81 1o88A1 ILE 84 HD13 -0.04 -0.01 -0.14 -0.04 0.88 0.65 1o88A1 LYS 85 H 0.07 0.25 -0.11 -0.55 8.42 8.08 1o88A1 LYS 85 HA 0.08 0.40 0.98 -0.75 4.32 5.02 1o88A1 LYS 85 HB2 0.08 -0.07 -0.09 -0.04 1.87 1.76 1o88A1 LYS 85 HB3 0.07 0.01 0.03 -0.04 1.79 1.86 1o88A1 LYS 85 HG2 0.05 0.05 -0.22 -0.04 1.46 1.30 1o88A1 LYS 85 HG3 0.06 -0.01 -0.05 -0.04 1.46 1.42 1o88A1 LYS 85 HD2 0.06 -0.03 -0.07 -0.04 1.69 1.60 1o88A1 LYS 85 HD3 0.05 0.00 -0.07 -0.04 1.68 1.63 1o88A1 LYS 85 HE2 0.03 -0.02 -0.05 -0.04 2.99 2.91 1o88A1 LYS 85 HE3 0.03 0.02 -0.07 -0.04 2.99 2.93 1o88A1 GLU 86 H 0.07 0.55 0.08 -0.55 8.60 8.76 1o88A1 GLU 86 HA 0.05 0.37 0.38 -0.75 4.29 4.33 1o88A1 GLU 86 HB2 0.04 0.05 -0.16 -0.04 2.09 1.98 1o88A1 GLU 86 HB3 0.02 -0.08 0.22 -0.04 1.99 2.10 1o88A1 GLU 86 HG2 0.03 0.08 0.10 -0.04 2.34 2.51 1o88A1 GLU 86 HG3 0.04 -0.03 -0.01 -0.04 2.34 2.31 1o88A1 PHE 87 H 0.17 0.13 -0.28 -0.55 8.34 7.81 1o88A1 PHE 87 HA -0.01 0.22 0.77 -0.75 4.62 4.85 1o88A1 PHE 87 HB2 -0.00 0.03 -0.21 -0.04 3.15 2.93 1o88A1 PHE 87 HB3 0.01 -0.08 0.02 -0.04 3.06 2.97 1o88A1 PHE 87 HD2 -0.02 -0.04 -0.18 -0.04 7.28 6.99 1o88A1 PHE 87 HE2 -0.08 0.07 -0.10 -0.04 7.38 7.23 1o88A1 PHE 87 HZ -0.19 0.20 0.09 -0.04 7.32 7.38 1o88A1 THR 88 H -0.28 0.46 0.27 -0.55 8.28 8.19 1o88A1 THR 88 HA 0.05 0.25 1.02 -0.75 4.39 4.95 1o88A1 THR 88 HB -0.01 -0.01 0.10 -0.04 4.32 4.36 1o88A1 THR 88 HG23 -0.00 -0.03 -0.18 -0.04 1.22 0.97 1o88A1 LYS 89 H -0.44 0.28 0.03 -0.55 8.42 7.74 1o88A1 LYS 89 HA -0.05 0.06 0.34 -0.75 4.32 3.91 1o88A1 LYS 89 HB2 -0.41 0.01 -0.07 -0.04 1.87 1.37 1o88A1 LYS 89 HB3 0.02 -0.01 -0.41 -0.04 1.79 1.35 1o88A1 LYS 89 HG2 -0.23 0.03 -0.35 -0.04 1.46 0.87 1o88A1 LYS 89 HG3 -0.19 -0.08 -0.71 -0.04 1.46 0.44 1o88A1 LYS 89 HD2 0.01 -0.03 -0.20 -0.04 1.69 1.43 1o88A1 LYS 89 HD3 -0.03 -0.02 -0.07 -0.04 1.68 1.52 1o88A1 LYS 89 HE2 -0.06 0.00 -0.14 -0.04 2.99 2.75 1o88A1 LYS 89 HE3 -0.02 0.13 -0.24 -0.04 2.99 2.81 1o88A1 GLY 90 H 0.22 0.01 -0.43 -0.55 8.43 7.68 1o88A1 GLY 90 HA2 0.13 0.18 0.36 -0.51 4.01 4.17 1o88A1 GLY 90 HA3 0.12 0.27 0.80 -0.51 4.01 4.69 1o88A1 ILE 91 H 0.13 0.70 0.28 -0.55 8.25 8.81 1o88A1 ILE 91 HA 0.07 0.30 0.90 -0.75 4.18 4.71 1o88A1 ILE 91 HB -0.11 0.08 -0.03 -0.04 1.89 1.79 1o88A1 ILE 91 HG12 -0.06 -0.08 -0.27 -0.04 1.49 1.03 1o88A1 ILE 91 HG13 -0.07 0.06 0.02 -0.04 1.21 1.17 1o88A1 ILE 91 HG23 0.04 -0.02 -0.02 -0.04 0.93 0.89 1o88A1 ILE 91 HD13 -0.33 -0.01 -0.07 -0.04 0.88 0.43 1o88A1 THR 92 H 0.03 0.72 0.43 -0.55 8.28 8.91 1o88A1 THR 92 HA 0.03 0.23 1.08 -0.75 4.39 4.98 1o88A1 THR 92 HB 0.04 0.00 0.23 -0.04 4.32 4.55 1o88A1 THR 92 HG23 0.00 0.02 -0.18 -0.04 1.22 1.02 1o88A1 ILE 93 H -0.01 0.76 0.36 -0.55 8.25 8.80 1o88A1 ILE 93 HA -0.00 0.20 0.98 -0.75 4.18 4.60 1o88A1 ILE 93 HB -0.03 0.00 0.24 -0.04 1.89 2.06 1o88A1 ILE 93 HG12 -0.04 0.01 -0.00 -0.04 1.49 1.43 1o88A1 ILE 93 HG13 -0.04 -0.02 -0.20 -0.04 1.21 0.90 1o88A1 ILE 93 HG23 -0.03 -0.01 -0.14 -0.04 0.93 0.71 1o88A1 ILE 93 HD13 -0.06 -0.01 -0.08 -0.04 0.88 0.69 1o88A1 ILE 94 H 0.02 0.74 0.31 -0.55 8.25 8.76 1o88A1 ILE 94 HA -0.02 0.36 1.07 -0.75 4.18 4.83 1o88A1 ILE 94 HB -0.03 -0.04 -0.10 -0.04 1.89 1.68 1o88A1 ILE 94 HG12 -0.02 0.10 -0.27 -0.04 1.49 1.26 1o88A1 ILE 94 HG13 -0.04 0.02 -0.07 -0.04 1.21 1.07 1o88A1 ILE 94 HG23 0.00 -0.02 -0.06 -0.04 0.93 0.81 1o88A1 ILE 94 HD13 -0.05 -0.02 -0.08 -0.04 0.88 0.69 1o88A1 GLY 95 H 0.01 0.53 0.20 -0.55 8.43 8.63 1o88A1 GLY 95 HA2 0.16 0.00 0.89 -0.51 4.01 4.55 1o88A1 GLY 95 HA3 0.09 0.15 0.39 -0.51 4.01 4.13 1o88A1 ALA 96 H 0.01 0.59 0.35 -0.55 8.40 8.81 1o88A1 ALA 96 HA -0.02 0.05 0.60 -0.75 4.34 4.22 1o88A1 ALA 96 HB3 -0.05 -0.01 0.07 -0.04 1.41 1.39 1o88A1 ASN 97 H -0.03 0.10 0.18 -0.55 8.53 8.23 1o88A1 ASN 97 HA -0.02 0.04 0.60 -0.75 4.76 4.63 1o88A1 ASN 97 HB2 -0.03 -0.00 0.19 -0.04 2.88 3.00 1o88A1 ASN 97 HB3 -0.03 0.05 0.07 -0.04 2.79 2.84 1o88A1 ASN 97 HD21 -0.05 -0.02 0.05 -0.04 7.03 6.97 1o88A1 ASN 97 HD22 -0.04 0.03 0.07 -0.04 7.74 7.76 1o88A1 GLY 98 H -0.01 0.16 0.22 -0.55 8.43 8.26 1o88A1 GLY 98 HA2 -0.01 -0.02 0.36 -0.51 4.01 3.83 1o88A1 GLY 98 HA3 -0.02 0.15 0.71 -0.51 4.01 4.33 1o88A1 SER 99 H -0.01 0.39 -0.23 -0.55 8.46 8.07 1o88A1 SER 99 HA -0.05 0.14 0.55 -0.75 4.49 4.38 1o88A1 SER 99 HB2 -0.12 0.04 0.02 -0.04 3.95 3.86 1o88A1 SER 99 HB3 -0.09 -0.07 0.09 -0.04 3.93 3.82 1o88A1 SER 100 H 0.12 0.57 0.47 -0.55 8.46 9.08 1o88A1 SER 100 HA 0.08 0.20 0.78 -0.75 4.49 4.79 1o88A1 SER 100 HB2 0.08 0.12 0.13 -0.04 3.95 4.23 1o88A1 SER 100 HB3 0.06 0.17 -0.23 -0.04 3.93 3.89 1o88A1 ALA 101 H -0.08 0.77 0.39 -0.55 8.40 8.94 1o88A1 ALA 101 HA -0.14 0.01 0.84 -0.75 4.34 4.30 1o88A1 ALA 101 HB3 -1.17 0.03 -0.02 -0.04 1.41 0.20 1o88A1 ASN 102 H -0.05 0.10 0.08 -0.55 8.53 8.12 1o88A1 ASN 102 HA -0.10 0.31 0.80 -0.75 4.76 5.01 1o88A1 ASN 102 HB2 0.01 -0.04 0.02 -0.04 2.88 2.83 1o88A1 ASN 102 HB3 0.06 -0.09 0.15 -0.04 2.79 2.86 1o88A1 ASN 102 HD21 0.07 0.34 -0.05 -0.04 7.03 7.35 1o88A1 ASN 102 HD22 -0.01 0.34 0.07 -0.04 7.74 8.10 1o88A1 PHE 103 H -0.60 0.15 -0.26 -0.55 8.34 7.08 1o88A1 PHE 103 HA -0.10 0.30 0.67 -0.75 4.62 4.73 1o88A1 PHE 103 HB2 -0.24 0.03 -0.24 -0.04 3.15 2.65 1o88A1 PHE 103 HB3 -0.11 -0.02 -0.16 -0.04 3.06 2.72 1o88A1 PHE 103 HD2 -0.20 0.14 -0.22 -0.04 7.28 6.95 1o88A1 PHE 103 HE2 -0.20 0.00 -0.08 -0.04 7.38 7.06 1o88A1 PHE 103 HZ -0.87 0.00 -0.14 -0.04 7.32 6.27 1o88A1 GLY 104 H -0.17 0.63 0.39 -0.55 8.43 8.74 1o88A1 GLY 104 HA2 -0.17 0.19 0.89 -0.51 4.01 4.41 1o88A1 GLY 104 HA3 -0.12 0.32 0.42 -0.51 4.01 4.12 1o88A1 ILE 105 H -0.12 0.77 0.30 -0.55 8.25 8.65 1o88A1 ILE 105 HA -0.28 0.15 0.99 -0.75 4.18 4.29 1o88A1 ILE 105 HB -0.04 -0.02 0.22 -0.04 1.89 2.02 1o88A1 ILE 105 HG12 -0.13 0.04 -0.13 -0.04 1.49 1.23 1o88A1 ILE 105 HG13 -0.08 -0.03 -0.04 -0.04 1.21 1.02 1o88A1 ILE 105 HG23 -0.03 -0.01 -0.17 -0.04 0.93 0.67 1o88A1 ILE 105 HD13 -0.04 0.01 -0.08 -0.04 0.88 0.73 1o88A1 TRP 106 H -0.16 0.76 0.17 -0.55 7.97 8.18 1o88A1 TRP 106 HA 0.02 0.09 0.94 -0.75 4.62 4.92 1o88A1 TRP 106 HB2 0.02 -0.05 -0.02 -0.04 3.23 3.14 1o88A1 TRP 106 HB3 0.02 -0.00 -0.11 -0.04 3.23 3.10 1o88A1 TRP 106 HD1 0.02 0.00 -0.53 -0.04 7.22 6.67 1o88A1 TRP 106 HE1 0.03 0.52 -0.17 -0.04 10.20 10.53 1o88A1 TRP 106 HE3 0.01 -0.05 -0.26 -0.04 7.59 7.25 1o88A1 TRP 106 HZ2 0.04 0.04 -0.21 -0.04 7.44 7.27 1o88A1 TRP 106 HZ3 0.01 0.01 -0.18 -0.04 7.13 6.93 1o88A1 TRP 106 HH2 0.03 -0.02 -0.45 -0.04 7.19 6.71 1o88A1 ILE 107 H 0.19 0.80 0.32 -0.55 8.25 9.01 1o88A1 ILE 107 HA 0.11 0.16 0.86 -0.75 4.18 4.56 1o88A1 ILE 107 HB 0.10 -0.01 0.28 -0.04 1.89 2.21 1o88A1 ILE 107 HG12 0.06 0.00 -0.12 -0.04 1.49 1.39 1o88A1 ILE 107 HG13 0.09 -0.06 -0.25 -0.04 1.21 0.95 1o88A1 ILE 107 HG23 0.08 -0.01 -0.14 -0.04 0.93 0.82 1o88A1 ILE 107 HD13 0.07 -0.00 -0.11 -0.04 0.88 0.79 1o88A1 LYS 108 H 0.10 0.75 0.26 -0.55 8.42 8.97 1o88A1 LYS 108 HA 0.07 0.25 0.99 -0.75 4.32 4.87 1o88A1 LYS 108 HB2 0.08 0.00 -0.26 -0.04 1.87 1.66 1o88A1 LYS 108 HB3 0.08 -0.02 0.01 -0.04 1.79 1.82 1o88A1 LYS 108 HG2 0.05 -0.01 -0.10 -0.04 1.46 1.35 1o88A1 LYS 108 HG3 0.05 0.00 -0.27 -0.04 1.46 1.20 1o88A1 LYS 108 HD2 0.04 0.05 -0.02 -0.04 1.69 1.71 1o88A1 LYS 108 HD3 0.03 -0.02 -0.08 -0.04 1.68 1.57 1o88A1 LYS 108 HE2 0.02 0.00 -0.08 -0.04 2.99 2.89 1o88A1 LYS 108 HE3 0.03 0.02 -0.09 -0.04 2.99 2.90 1o88A1 LYS 109 H 0.05 0.53 0.17 -0.55 8.42 8.62 1o88A1 LYS 109 HA 0.04 0.40 0.48 -0.75 4.32 4.49 1o88A1 LYS 109 HB2 0.04 -0.01 -0.14 -0.04 1.87 1.72 1o88A1 LYS 109 HB3 0.03 0.01 0.27 -0.04 1.79 2.06 1o88A1 LYS 109 HG2 0.03 0.04 0.11 -0.04 1.46 1.59 1o88A1 LYS 109 HG3 0.03 -0.07 -0.03 -0.04 1.46 1.36 1o88A1 LYS 109 HD2 0.02 0.02 0.02 -0.04 1.69 1.71 1o88A1 LYS 109 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 1o88A1 LYS 109 HE2 0.03 -0.03 -0.11 -0.04 2.99 2.83 1o88A1 LYS 109 HE3 0.03 0.02 -0.07 -0.04 2.99 2.93 1o88A1 SER 110 H 0.07 0.04 -0.31 -0.55 8.46 7.71 1o88A1 SER 110 HA 0.08 0.11 0.68 -0.75 4.49 4.60 1o88A1 SER 110 HB2 0.09 -0.08 -0.12 -0.04 3.95 3.79 1o88A1 SER 110 HB3 0.13 0.21 0.09 -0.04 3.93 4.31 1o88A1 SER 111 H 0.10 0.56 0.19 -0.55 8.46 8.76 1o88A1 SER 111 HA 0.07 0.27 0.41 -0.75 4.49 4.49 1o88A1 SER 111 HB2 0.05 -0.03 0.09 -0.04 3.95 4.02 1o88A1 SER 111 HB3 0.05 0.07 -0.02 -0.04 3.93 3.98 1o88A1 ASP 112 H 0.08 0.38 0.24 -0.55 8.40 8.55 1o88A1 ASP 112 HA 0.10 0.11 0.47 -0.75 4.63 4.55 1o88A1 ASP 112 HB2 0.09 0.23 -0.10 -0.04 2.71 2.88 1o88A1 ASP 112 HB3 0.09 -0.09 0.22 -0.04 2.70 2.89 1o88A1 VAL 113 H 0.11 0.32 0.16 -0.55 8.24 8.28 1o88A1 VAL 113 HA 0.09 0.33 1.04 -0.75 4.13 4.84 1o88A1 VAL 113 HB 0.09 -0.08 -0.01 -0.04 2.12 2.08 1o88A1 VAL 113 HG13 0.04 -0.01 -0.18 -0.04 0.97 0.78 1o88A1 VAL 113 HG23 0.09 -0.00 -0.28 -0.04 0.95 0.72 1o88A1 VAL 114 H 0.07 0.56 0.41 -0.55 8.24 8.73 1o88A1 VAL 114 HA 0.12 0.29 1.07 -0.75 4.13 4.86 1o88A1 VAL 114 HB 0.07 -0.11 0.19 -0.04 2.12 2.23 1o88A1 VAL 114 HG13 -0.11 0.01 -0.16 -0.04 0.97 0.67 1o88A1 VAL 114 HG23 0.31 0.00 -0.34 -0.04 0.95 0.89 1o88A1 VAL 115 H -0.07 0.65 0.40 -0.55 8.24 8.67 1o88A1 VAL 115 HA -0.05 0.24 1.12 -0.75 4.13 4.69 1o88A1 VAL 115 HB -0.05 -0.06 0.22 -0.04 2.12 2.19 1o88A1 VAL 115 HG13 -0.06 -0.01 -0.09 -0.04 0.97 0.77 1o88A1 VAL 115 HG23 -0.01 -0.01 -0.13 -0.04 0.95 0.76 1o88A1 GLN 116 H -0.08 0.76 0.43 -0.55 8.47 9.03 1o88A1 GLN 116 HA -0.14 0.50 1.11 -0.75 4.36 5.07 1o88A1 GLN 116 HB2 -0.13 -0.06 0.02 -0.04 2.15 1.94 1o88A1 GLN 116 HB3 -0.15 0.01 0.06 -0.04 2.02 1.90 1o88A1 GLN 116 HG2 -0.48 0.11 -0.08 -0.04 2.40 1.91 1o88A1 GLN 116 HG3 -0.30 -0.16 -0.49 -0.04 2.39 1.40 1o88A1 GLN 116 HE21 -0.36 0.04 -0.07 -0.04 6.97 6.53 1o88A1 GLN 116 HE22 -0.71 0.00 -0.10 -0.04 7.69 6.84 1o88A1 ASN 117 H -0.04 0.46 0.23 -0.55 8.53 8.63 1o88A1 ASN 117 HA -0.00 0.31 0.49 -0.75 4.76 4.81 1o88A1 ASN 117 HB2 -0.06 -0.03 0.01 -0.04 2.88 2.76 1o88A1 ASN 117 HB3 -0.02 0.15 0.24 -0.04 2.79 3.12 1o88A1 ASN 117 HD21 -0.03 -0.20 -0.01 -0.04 7.03 6.75 1o88A1 ASN 117 HD22 -0.02 0.47 -0.15 -0.04 7.74 8.00 1o88A1 MET 118 H -0.03 0.13 -0.25 -0.55 8.47 7.77 1o88A1 MET 118 HA 0.01 0.15 0.82 -0.75 4.52 4.75 1o88A1 MET 118 HB2 -0.07 -0.02 -0.04 -0.04 2.15 1.98 1o88A1 MET 118 HB3 -0.12 0.02 -0.13 -0.04 2.03 1.75 1o88A1 MET 118 HG2 -0.04 0.17 -0.23 -0.04 2.63 2.48 1o88A1 MET 118 HG3 -0.10 -0.00 -0.13 -0.04 2.56 2.29 1o88A1 MET 118 HE3 -0.47 -0.01 -0.14 -0.04 2.10 1.44 1o88A1 ARG 119 H 0.02 0.24 0.11 -0.55 8.46 8.28 1o88A1 ARG 119 HA 0.07 0.17 1.01 -0.75 4.34 4.84 1o88A1 ARG 119 HB2 0.05 -0.01 0.10 -0.04 1.90 2.00 1o88A1 ARG 119 HB3 0.07 0.08 0.37 -0.04 1.80 2.27 1o88A1 ARG 119 HG2 0.25 -0.07 -0.07 -0.04 1.67 1.74 1o88A1 ARG 119 HG3 0.14 0.05 0.04 -0.04 1.67 1.86 1o88A1 ARG 119 HD2 -0.01 0.02 -0.00 -0.04 3.22 3.19 1o88A1 ARG 119 HD3 0.04 0.05 0.03 -0.04 3.22 3.31 1o88A1 ILE 120 H 0.01 0.70 0.31 -0.55 8.25 8.72 1o88A1 ILE 120 HA -0.17 0.28 1.12 -0.75 4.18 4.66 1o88A1 ILE 120 HB -0.13 -0.02 0.16 -0.04 1.89 1.85 1o88A1 ILE 120 HG12 -0.34 0.01 -0.10 -0.04 1.49 1.01 1o88A1 ILE 120 HG13 -0.15 -0.18 -0.46 -0.04 1.21 0.39 1o88A1 ILE 120 HG23 -0.22 0.01 -0.12 -0.04 0.93 0.56 1o88A1 ILE 120 HD13 -0.17 0.02 -0.06 -0.04 0.88 0.63 1o88A1 GLY 121 H -0.26 0.41 0.31 -0.55 8.43 8.34 1o88A1 GLY 121 HA2 -0.86 0.32 1.02 -0.51 4.01 3.98 1o88A1 GLY 121 HA3 -1.68 -0.03 0.27 -0.51 4.01 2.06 1o88A1 TYR 122 H -0.93 0.49 0.37 -0.55 8.29 7.67 1o88A1 TYR 122 HA -0.56 -0.01 0.40 -0.75 4.56 3.64 1o88A1 TYR 122 HB2 -0.18 0.06 -0.18 -0.04 3.06 2.72 1o88A1 TYR 122 HB3 -0.01 -0.01 0.12 -0.04 2.98 3.04 1o88A1 TYR 122 HD2 -0.17 -0.01 -0.15 -0.04 7.15 6.77 1o88A1 TYR 122 HE2 0.19 -0.02 -0.10 -0.04 6.85 6.89 1o88A1 LEU 123 H -0.11 0.02 -0.14 -0.55 8.37 7.59 1o88A1 LEU 123 HA 0.08 0.13 0.28 -0.75 4.35 4.08 1o88A1 LEU 123 HB2 0.13 -0.01 -0.05 -0.04 1.64 1.66 1o88A1 LEU 123 HB3 0.14 0.11 -0.04 -0.04 1.64 1.80 1o88A1 LEU 123 HG -0.07 -0.08 -0.22 -0.04 1.64 1.23 1o88A1 LEU 123 HD13 0.09 0.02 -0.40 -0.04 0.93 0.60 1o88A1 LEU 123 HD23 -0.08 0.05 -0.47 -0.04 0.89 0.34 1o88A1 PRO 124 HA 0.12 0.07 0.63 -0.51 4.44 4.75 1o88A1 PRO 124 HB2 0.06 0.07 -0.01 -0.04 2.28 2.36 1o88A1 PRO 124 HB3 0.07 -0.04 0.15 -0.04 2.02 2.16 1o88A1 PRO 124 HG2 0.11 -0.02 0.07 -0.04 2.03 2.15 1o88A1 PRO 124 HG3 0.08 -0.03 0.10 -0.04 2.03 2.13 1o88A1 PRO 124 HD2 0.11 0.08 0.26 -0.04 3.68 4.08 1o88A1 PRO 124 HD3 0.10 0.17 0.22 -0.04 3.65 4.10 1o88A1 GLY 125 H 0.06 0.59 0.16 -0.55 8.43 8.69 1o88A1 GLY 125 HA2 0.08 0.35 0.26 -0.51 4.01 4.19 1o88A1 GLY 125 HA3 0.11 0.01 0.20 -0.51 4.01 3.82 1o88A1 GLY 126 H 0.12 0.19 -0.06 -0.55 8.43 8.13 1o88A1 GLY 126 HA2 0.11 -0.09 0.22 -0.51 4.01 3.74 1o88A1 GLY 126 HA3 0.09 0.20 0.01 -0.51 4.01 3.80 1o88A1 ALA 127 H 0.19 0.35 -0.19 -0.55 8.40 8.21 1o88A1 ALA 127 HA 0.04 0.05 0.50 -0.75 4.34 4.18 1o88A1 ALA 127 HB3 0.25 0.02 0.04 -0.04 1.41 1.68 1o88A1 LYS 128 H 0.07 0.43 -0.54 -0.55 8.42 7.82 1o88A1 LYS 128 HA -0.00 0.15 0.81 -0.75 4.32 4.53 1o88A1 LYS 128 HB2 0.04 0.08 0.09 -0.04 1.87 2.04 1o88A1 LYS 128 HB3 -0.00 -0.04 0.16 -0.04 1.79 1.86 1o88A1 LYS 128 HG2 0.03 0.01 -0.08 -0.04 1.46 1.38 1o88A1 LYS 128 HG3 0.07 -0.06 -0.38 -0.04 1.46 1.05 1o88A1 LYS 128 HD2 0.04 0.07 -0.02 -0.04 1.69 1.73 1o88A1 LYS 128 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.61 1o88A1 LYS 128 HE2 0.02 -0.05 -0.04 -0.04 2.99 2.89 1o88A1 LYS 128 HE3 0.04 -0.04 -0.05 -0.04 2.99 2.90 1o88A1 ASP 129 H -0.02 0.22 -0.27 -0.55 8.40 7.78 1o88A1 ASP 129 HA -0.06 -0.01 0.22 -0.75 4.63 4.02 1o88A1 ASP 129 HB2 -0.13 -0.02 -0.31 -0.04 2.71 2.20 1o88A1 ASP 129 HB3 -0.31 0.09 0.15 -0.04 2.70 2.59 1o88A1 GLY 130 H 0.05 0.26 -0.18 -0.55 8.43 8.01 1o88A1 GLY 130 HA2 0.27 0.09 0.32 -0.51 4.01 4.18 1o88A1 GLY 130 HA3 0.19 0.16 0.12 -0.51 4.01 3.97 1o88A1 ASP 131 H 0.03 0.47 -0.16 -0.55 8.40 8.20 1o88A1 ASP 131 HA 0.13 0.07 0.34 -0.75 4.63 4.41 1o88A1 ASP 131 HB2 0.15 -0.00 -0.22 -0.04 2.71 2.60 1o88A1 ASP 131 HB3 0.16 0.07 -0.29 -0.04 2.70 2.59 1o88A1 MET 132 H 0.10 0.64 0.23 -0.55 8.47 8.89 1o88A1 MET 132 HA 0.04 0.03 0.44 -0.75 4.52 4.28 1o88A1 MET 132 HB2 -0.00 0.17 0.34 -0.04 2.15 2.62 1o88A1 MET 132 HB3 -0.06 -0.06 0.08 -0.04 2.03 1.94 1o88A1 MET 132 HG2 -0.09 -0.05 -0.12 -0.04 2.63 2.33 1o88A1 MET 132 HG3 -0.04 0.12 -0.03 -0.04 2.56 2.57 1o88A1 MET 132 HE3 -0.18 0.01 -0.27 -0.04 2.10 1.62 1o88A1 ILE 133 H 0.11 0.32 0.03 -0.55 8.25 8.15 1o88A1 ILE 133 HA 0.12 0.27 0.88 -0.75 4.18 4.71 1o88A1 ILE 133 HB 0.07 0.03 0.21 -0.04 1.89 2.15 1o88A1 ILE 133 HG12 0.00 -0.07 -0.49 -0.04 1.49 0.89 1o88A1 ILE 133 HG13 0.01 -0.04 -0.07 -0.04 1.21 1.06 1o88A1 ILE 133 HG23 0.07 -0.01 -0.09 -0.04 0.93 0.85 1o88A1 ILE 133 HD13 -0.02 -0.00 0.03 -0.04 0.88 0.84 1o88A1 ARG 134 H 0.26 0.58 0.30 -0.55 8.46 9.05 1o88A1 ARG 134 HA 0.11 0.25 0.86 -0.75 4.34 4.80 1o88A1 ARG 134 HB2 0.11 -0.00 -0.13 -0.04 1.90 1.83 1o88A1 ARG 134 HB3 0.21 -0.09 0.08 -0.04 1.80 1.96 1o88A1 ARG 134 HG2 0.03 -0.02 -0.24 -0.04 1.67 1.40 1o88A1 ARG 134 HG3 0.03 0.06 -0.01 -0.04 1.67 1.70 1o88A1 ARG 134 HD2 -0.08 -0.04 -0.12 -0.04 3.22 2.93 1o88A1 ARG 134 HD3 -0.14 -0.01 -0.08 -0.04 3.22 2.95 1o88A1 VAL 135 H 0.08 0.80 0.29 -0.55 8.24 8.86 1o88A1 VAL 135 HA 0.09 0.16 0.93 -0.75 4.13 4.55 1o88A1 VAL 135 HB 0.07 -0.05 0.17 -0.04 2.12 2.27 1o88A1 VAL 135 HG13 0.07 -0.03 -0.09 -0.04 0.97 0.88 1o88A1 VAL 135 HG23 0.08 0.01 -0.24 -0.04 0.95 0.76 1o88A1 ASP 136 H 0.07 0.77 0.19 -0.55 8.40 8.88 1o88A1 ASP 136 HA 0.04 0.24 0.96 -0.75 4.63 5.12 1o88A1 ASP 136 HB2 0.03 -0.01 -0.19 -0.04 2.71 2.49 1o88A1 ASP 136 HB3 0.04 0.10 0.14 -0.04 2.70 2.94 1o88A1 ASP 137 H 0.03 0.42 0.19 -0.55 8.40 8.49 1o88A1 ASP 137 HA 0.03 -0.18 0.18 -0.75 4.63 3.91 1o88A1 ASP 137 HB2 0.03 0.04 -0.16 -0.04 2.71 2.58 1o88A1 ASP 137 HB3 0.03 0.09 0.28 -0.04 2.70 3.06 1o88A1 SER 138 H 0.05 0.04 -0.53 -0.55 8.46 7.47 1o88A1 SER 138 HA 0.05 0.52 1.04 -0.75 4.49 5.35 1o88A1 SER 138 HB2 0.06 -0.12 -0.15 -0.04 3.95 3.70 1o88A1 SER 138 HB3 0.07 0.07 -0.28 -0.04 3.93 3.75 1o88A1 PRO 139 HA 0.04 -0.05 0.58 -0.51 4.44 4.50 1o88A1 PRO 139 HB2 0.04 0.05 0.08 -0.04 2.28 2.41 1o88A1 PRO 139 HB3 0.03 -0.09 0.17 -0.04 2.02 2.09 1o88A1 PRO 139 HG2 0.04 0.04 0.11 -0.04 2.03 2.18 1o88A1 PRO 139 HG3 0.03 0.04 0.09 -0.04 2.03 2.14 1o88A1 PRO 139 HD2 0.04 0.43 0.30 -0.04 3.68 4.42 1o88A1 PRO 139 HD3 0.03 0.18 -0.03 -0.04 3.65 3.79 1o88A1 ASN 140 H 0.05 0.18 0.30 -0.55 8.53 8.51 1o88A1 ASN 140 HA 0.05 -0.03 0.37 -0.75 4.76 4.39 1o88A1 ASN 140 HB2 0.05 0.07 -0.13 -0.04 2.88 2.84 1o88A1 ASN 140 HB3 0.06 -0.02 0.22 -0.04 2.79 3.01 1o88A1 ASN 140 HD21 0.03 0.02 0.06 -0.04 7.03 7.11 1o88A1 ASN 140 HD22 0.04 0.01 0.00 -0.04 7.74 7.75 1o88A1 VAL 141 H 0.08 0.32 0.16 -0.55 8.24 8.26 1o88A1 VAL 141 HA 0.13 0.27 1.03 -0.75 4.13 4.81 1o88A1 VAL 141 HB 0.09 -0.03 0.05 -0.04 2.12 2.18 1o88A1 VAL 141 HG13 0.10 0.00 -0.18 -0.04 0.97 0.85 1o88A1 VAL 141 HG23 0.08 -0.01 -0.38 -0.04 0.95 0.60 1o88A1 TRP 142 H 0.26 0.70 0.33 -0.55 7.97 8.72 1o88A1 TRP 142 HA 0.00 0.23 1.05 -0.75 4.62 5.15 1o88A1 TRP 142 HB2 0.03 -0.04 -0.15 -0.04 3.23 3.04 1o88A1 TRP 142 HB3 0.03 -0.04 0.16 -0.04 3.23 3.33 1o88A1 TRP 142 HD1 -0.01 0.20 0.01 -0.04 7.22 7.38 1o88A1 TRP 142 HE1 0.03 0.01 -0.11 -0.04 10.20 10.09 1o88A1 TRP 142 HE3 0.04 -0.03 -0.13 -0.04 7.59 7.43 1o88A1 TRP 142 HZ2 0.12 0.02 -0.05 -0.04 7.44 7.49 1o88A1 TRP 142 HZ3 0.04 0.04 -0.08 -0.04 7.13 7.08 1o88A1 TRP 142 HH2 0.06 0.03 -0.04 -0.04 7.19 7.20 1o88A1 VAL 143 H 0.20 0.66 0.30 -0.55 8.24 8.85 1o88A1 VAL 143 HA -0.08 0.15 0.96 -0.75 4.13 4.41 1o88A1 VAL 143 HB 0.03 -0.04 0.26 -0.04 2.12 2.33 1o88A1 VAL 143 HG13 -0.02 -0.00 -0.08 -0.04 0.97 0.83 1o88A1 VAL 143 HG23 0.05 -0.01 -0.11 -0.04 0.95 0.84 1o88A1 ASP 144 H -0.35 0.63 0.24 -0.55 8.40 8.38 1o88A1 ASP 144 HA -0.20 0.46 1.13 -0.75 4.63 5.27 1o88A1 ASP 144 HB2 -1.28 -0.06 -0.22 -0.04 2.71 1.11 1o88A1 ASP 144 HB3 -1.18 -0.02 -0.03 -0.04 2.70 1.43 1o88A1 HIS 145 H -0.19 0.45 0.24 -0.55 8.41 8.36 1o88A1 HIS 145 HA 0.02 0.45 0.54 -0.75 4.63 4.88 1o88A1 HIS 145 HB2 -0.16 -0.04 -0.07 -0.04 3.26 2.94 1o88A1 HIS 145 HB3 -0.08 -0.06 0.39 -0.04 3.20 3.41 1o88A1 HIS 145 HD2 -0.01 0.18 0.15 -0.04 6.97 7.24 1o88A1 HIS 145 HE1 -0.66 0.02 -0.28 -0.04 7.75 6.79 1o88A1 ASN 146 H -0.02 0.10 -0.08 -0.55 8.53 7.99 1o88A1 ASN 146 HA 0.01 0.12 0.83 -0.75 4.76 4.97 1o88A1 ASN 146 HB2 -0.03 -0.05 -0.10 -0.04 2.88 2.66 1o88A1 ASN 146 HB3 -0.03 0.18 0.05 -0.04 2.79 2.95 1o88A1 ASN 146 HD21 -0.11 0.35 -0.07 -0.04 7.03 7.16 1o88A1 ASN 146 HD22 -0.07 -0.06 -0.29 -0.04 7.74 7.28 1o88A1 GLU 147 H 0.03 0.63 0.33 -0.55 8.60 9.05 1o88A1 GLU 147 HA 0.06 0.26 1.07 -0.75 4.29 4.93 1o88A1 GLU 147 HB2 0.11 -0.10 0.10 -0.04 2.09 2.15 1o88A1 GLU 147 HB3 0.08 -0.09 0.26 -0.04 1.99 2.19 1o88A1 GLU 147 HG2 -0.01 -0.00 -0.16 -0.04 2.34 2.13 1o88A1 GLU 147 HG3 -0.01 0.12 0.10 -0.04 2.34 2.50 1o88A1 LEU 148 H -0.05 0.58 0.24 -0.55 8.37 8.59 1o88A1 LEU 148 HA -0.06 0.36 1.06 -0.75 4.35 4.96 1o88A1 LEU 148 HB2 -0.07 -0.07 0.13 -0.04 1.64 1.58 1o88A1 LEU 148 HB3 -0.09 0.02 0.06 -0.04 1.64 1.59 1o88A1 LEU 148 HG -0.03 -0.10 -0.38 -0.04 1.64 1.09 1o88A1 LEU 148 HD13 -0.01 0.01 -0.15 -0.04 0.93 0.75 1o88A1 LEU 148 HD23 -0.05 0.04 -0.13 -0.04 0.89 0.71 1o88A1 PHE 149 H -0.37 0.55 0.42 -0.55 8.34 8.39 1o88A1 PHE 149 HA -0.55 0.24 0.96 -0.75 4.62 4.52 1o88A1 PHE 149 HB2 -0.93 0.14 0.16 -0.04 3.15 2.48 1o88A1 PHE 149 HB3 -1.48 -0.06 -0.23 -0.04 3.06 1.25 1o88A1 PHE 149 HD2 -0.21 0.05 -0.19 -0.04 7.28 6.90 1o88A1 PHE 149 HE2 0.13 -0.02 -0.22 -0.04 7.38 7.22 1o88A1 PHE 149 HZ 0.06 -0.05 -0.14 -0.04 7.32 7.15 1o88A1 ALA 150 H -0.45 0.50 0.25 -0.55 8.40 8.14 1o88A1 ALA 150 HA -1.92 -0.07 0.51 -0.75 4.34 2.10 1o88A1 ALA 150 HB3 -1.13 0.03 0.19 -0.04 1.41 0.46 1o88A1 ALA 151 H -0.58 0.18 0.25 -0.55 8.40 7.71 1o88A1 ALA 151 HA -0.01 0.15 0.91 -0.75 4.34 4.64 1o88A1 ALA 151 HB3 0.28 0.01 0.04 -0.04 1.41 1.70 1o88A1 ASN 152 H 0.05 0.20 0.00 -0.55 8.53 8.24 1o88A1 ASN 152 HA 0.05 -0.01 0.33 -0.75 4.76 4.37 1o88A1 ASN 152 HB2 0.02 0.10 -0.06 -0.04 2.88 2.91 1o88A1 ASN 152 HB3 0.06 0.02 0.12 -0.04 2.79 2.94 1o88A1 ASN 152 HD21 0.02 -0.02 -0.49 -0.04 7.03 6.50 1o88A1 ASN 152 HD22 0.03 0.02 -0.45 -0.04 7.74 7.30 1o88A1 HIS 153 H 0.19 0.54 -0.06 -0.55 8.41 8.53 1o88A1 HIS 153 HA 0.05 0.10 0.58 -0.75 4.63 4.61 1o88A1 HIS 153 HB2 0.08 0.11 -0.33 -0.04 3.26 3.08 1o88A1 HIS 153 HB3 0.13 -0.03 -0.25 -0.04 3.20 3.01 1o88A1 HIS 153 HD2 0.04 0.04 -0.01 -0.04 6.97 7.00 1o88A1 HIS 153 HE1 0.04 -0.09 -0.17 -0.04 7.75 7.50 1o88A1 GLU 154 H -0.53 0.23 0.07 -0.55 8.60 7.83 1o88A1 GLU 154 HA -0.17 0.10 0.99 -0.75 4.29 4.46 1o88A1 GLU 154 HB2 -0.13 -0.01 -0.04 -0.04 2.09 1.87 1o88A1 GLU 154 HB3 -0.20 0.00 0.09 -0.04 1.99 1.84 1o88A1 GLU 154 HG2 -0.14 0.17 -0.09 -0.04 2.34 2.24 1o88A1 GLU 154 HG3 -0.19 0.24 -0.21 -0.04 2.34 2.14 1o88A1 CYS 155 H -0.13 0.09 0.08 -0.55 8.50 7.99 1o88A1 CYS 155 HA 0.03 0.09 0.56 -0.75 4.58 4.52 1o88A1 CYS 155 HB2 -0.03 -0.03 0.04 -0.04 2.97 2.91 1o88A1 CYS 155 HB3 0.11 0.09 0.08 -0.04 2.97 3.20 1o88A1 ASP 156 H 0.02 0.11 0.15 -0.55 8.40 8.13 1o88A1 ASP 156 HA -0.09 0.10 0.60 -0.75 4.63 4.49 1o88A1 ASP 156 HB2 0.01 0.01 0.10 -0.04 2.71 2.79 1o88A1 ASP 156 HB3 -0.02 0.01 0.08 -0.04 2.70 2.72 1o88A1 GLY 157 H -0.11 0.14 0.15 -0.55 8.43 8.07 1o88A1 GLY 157 HA2 -0.11 0.01 0.29 -0.51 4.01 3.70 1o88A1 GLY 157 HA3 -0.05 0.10 0.32 -0.51 4.01 3.87 1o88A1 THR 158 H -0.37 0.11 -0.26 -0.55 8.28 7.21 1o88A1 THR 158 HA -1.63 0.22 0.53 -0.75 4.39 2.74 1o88A1 THR 158 HB -0.94 0.04 -0.07 -0.04 4.32 3.31 1o88A1 THR 158 HG23 -0.98 0.03 -0.21 -0.04 1.22 0.02 1o88A1 PRO 159 HA -0.18 0.05 0.49 -0.51 4.44 4.29 1o88A1 PRO 159 HB2 -0.13 0.03 0.07 -0.04 2.28 2.21 1o88A1 PRO 159 HB3 -0.08 0.07 0.08 -0.04 2.02 2.04 1o88A1 PRO 159 HG2 0.01 0.10 0.07 -0.04 2.03 2.17 1o88A1 PRO 159 HG3 -0.08 0.08 0.07 -0.04 2.03 2.06 1o88A1 PRO 159 HD2 -0.76 0.06 0.14 -0.04 3.68 3.08 1o88A1 PRO 159 HD3 -1.32 0.24 0.18 -0.04 3.65 2.70 1o88A1 ASP 160 H -0.11 0.18 0.16 -0.55 8.40 8.07 1o88A1 ASP 160 HA -0.09 0.04 0.30 -0.75 4.63 4.13 1o88A1 ASP 160 HB2 -0.10 0.13 -0.06 -0.04 2.71 2.64 1o88A1 ASP 160 HB3 -0.08 0.02 0.10 -0.04 2.70 2.69 1o88A1 ASN 161 H -0.19 0.40 -0.77 -0.55 8.53 7.42 1o88A1 ASN 161 HA -0.21 -0.04 0.16 -0.75 4.76 3.92 1o88A1 ASN 161 HB2 -0.11 0.09 -0.20 -0.04 2.88 2.62 1o88A1 ASN 161 HB3 -0.12 0.00 0.19 -0.04 2.79 2.83 1o88A1 ASN 161 HD21 -0.09 -0.02 -0.02 -0.04 7.03 6.86 1o88A1 ASN 161 HD22 -0.09 -0.02 -0.16 -0.04 7.74 7.43 1o88A1 ASP 162 H -0.18 0.19 -0.28 -0.55 8.40 7.57 1o88A1 ASP 162 HA -0.10 0.08 0.65 -0.75 4.63 4.50 1o88A1 ASP 162 HB2 -0.09 0.23 -0.47 -0.04 2.71 2.33 1o88A1 ASP 162 HB3 -0.09 0.00 -0.17 -0.04 2.70 2.41 1o88A1 THR 163 H -0.23 -0.01 -0.03 -0.55 8.28 7.46 1o88A1 THR 163 HA -0.06 0.39 0.83 -0.75 4.39 4.80 1o88A1 THR 163 HB -0.03 -0.05 -0.28 -0.04 4.32 3.91 1o88A1 THR 163 HG23 -0.07 0.03 -0.18 -0.04 1.22 0.96 1o88A1 THR 164 H -0.16 0.11 -0.15 -0.55 8.28 7.53 1o88A1 THR 164 HA -0.16 -0.02 0.37 -0.75 4.39 3.83 1o88A1 THR 164 HB -0.07 0.13 0.18 -0.04 4.32 4.52 1o88A1 THR 164 HG23 -0.29 0.03 -0.03 -0.04 1.22 0.89 1o88A1 PHE 165 H 0.03 0.24 -0.16 -0.55 8.34 7.91 1o88A1 PHE 165 HA 0.06 0.14 0.61 -0.75 4.62 4.67 1o88A1 PHE 165 HB2 -0.01 -0.10 0.07 -0.04 3.15 3.06 1o88A1 PHE 165 HB3 -0.03 0.12 0.05 -0.04 3.06 3.16 1o88A1 PHE 165 HD2 0.02 0.09 0.08 -0.04 7.28 7.43 1o88A1 PHE 165 HE2 0.13 0.05 -0.05 -0.04 7.38 7.47 1o88A1 PHE 165 HZ 0.28 0.01 0.05 -0.04 7.32 7.62 1o88A1 GLU 166 H 0.19 0.20 -0.04 -0.55 8.60 8.41 1o88A1 GLU 166 HA 0.06 0.19 0.74 -0.75 4.29 4.52 1o88A1 GLU 166 HB2 0.09 0.07 -0.25 -0.04 2.09 1.97 1o88A1 GLU 166 HB3 0.06 -0.11 -0.22 -0.04 1.99 1.69 1o88A1 GLU 166 HG2 0.03 0.34 0.05 -0.04 2.34 2.71 1o88A1 GLU 166 HG3 -0.00 -0.18 -0.11 -0.04 2.34 2.01 1o88A1 SER 167 H 0.04 0.02 0.00 -0.55 8.46 7.98 1o88A1 SER 167 HA 0.03 0.39 0.53 -0.75 4.49 4.68 1o88A1 SER 167 HB2 0.05 -0.09 -0.07 -0.04 3.95 3.79 1o88A1 SER 167 HB3 0.04 0.10 -0.21 -0.04 3.93 3.82 1o88A1 ALA 168 H 0.03 0.42 0.28 -0.55 8.40 8.58 1o88A1 ALA 168 HA -0.01 0.04 0.65 -0.75 4.34 4.26 1o88A1 ALA 168 HB3 0.01 0.02 0.08 -0.04 1.41 1.47 1o88A1 VAL 169 H 0.08 0.63 0.22 -0.55 8.24 8.61 1o88A1 VAL 169 HA 0.09 0.28 0.76 -0.75 4.13 4.50 1o88A1 VAL 169 HB 0.16 -0.01 0.09 -0.04 2.12 2.32 1o88A1 VAL 169 HG13 0.10 -0.01 -0.19 -0.04 0.97 0.82 1o88A1 VAL 169 HG23 0.07 -0.01 -0.24 -0.04 0.95 0.73 1o88A1 ASP 170 H 0.09 0.52 0.16 -0.55 8.40 8.62 1o88A1 ASP 170 HA 0.08 -0.04 0.91 -0.75 4.63 4.83 1o88A1 ASP 170 HB2 0.05 0.06 0.16 -0.04 2.71 2.93 1o88A1 ASP 170 HB3 0.04 0.02 -0.09 -0.04 2.70 2.62 1o88A1 ILE 171 H 0.09 0.66 0.28 -0.55 8.25 8.74 1o88A1 ILE 171 HA 0.07 0.22 1.02 -0.75 4.18 4.74 1o88A1 ILE 171 HB 0.11 0.11 0.21 -0.04 1.89 2.28 1o88A1 ILE 171 HG12 0.08 -0.02 -0.10 -0.04 1.49 1.40 1o88A1 ILE 171 HG13 0.11 -0.04 -0.44 -0.04 1.21 0.80 1o88A1 ILE 171 HG23 0.06 -0.01 -0.11 -0.04 0.93 0.83 1o88A1 ILE 171 HD13 0.09 0.00 -0.11 -0.04 0.88 0.83 1o88A1 LYS 172 H 0.05 0.76 0.40 -0.55 8.42 9.08 1o88A1 LYS 172 HA 0.04 0.11 0.57 -0.75 4.32 4.28 1o88A1 LYS 172 HB2 0.02 -0.13 0.15 -0.04 1.87 1.86 1o88A1 LYS 172 HB3 0.03 0.09 -0.15 -0.04 1.79 1.72 1o88A1 LYS 172 HG2 0.02 0.05 -0.27 -0.04 1.46 1.22 1o88A1 LYS 172 HG3 0.02 -0.08 -0.12 -0.04 1.46 1.24 1o88A1 LYS 172 HD2 0.00 -0.03 -0.09 -0.04 1.69 1.53 1o88A1 LYS 172 HD3 0.00 -0.01 -0.07 -0.04 1.68 1.56 1o88A1 LYS 172 HE2 -0.02 0.02 -0.14 -0.04 2.99 2.80 1o88A1 LYS 172 HE3 -0.02 -0.00 -0.13 -0.04 2.99 2.80 1o88A1 GLY 173 H 0.02 0.10 0.16 -0.55 8.43 8.17 1o88A1 GLY 173 HA2 0.02 0.10 0.34 -0.51 4.01 3.96 1o88A1 GLY 173 HA3 0.02 -0.01 0.48 -0.51 4.01 3.99 1o88A1 ALA 174 H 0.02 0.14 0.18 -0.55 8.40 8.19 1o88A1 ALA 174 HA 0.02 0.20 0.43 -0.75 4.34 4.23 1o88A1 ALA 174 HB3 0.02 0.03 0.16 -0.04 1.41 1.58 1o88A1 SER 175 H 0.03 0.46 -0.77 -0.55 8.46 7.63 1o88A1 SER 175 HA 0.04 0.05 -0.10 -0.75 4.49 3.72 1o88A1 SER 175 HB2 0.04 0.05 -0.02 -0.04 3.95 3.97 1o88A1 SER 175 HB3 0.05 0.18 -0.05 -0.04 3.93 4.07 1o88A1 ASN 176 H 0.02 0.49 -0.28 -0.55 8.53 8.21 1o88A1 ASN 176 HA -0.00 -0.02 0.21 -0.75 4.76 4.20 1o88A1 ASN 176 HB2 0.01 0.01 0.08 -0.04 2.88 2.95 1o88A1 ASN 176 HB3 -0.00 -0.00 0.04 -0.04 2.79 2.78 1o88A1 ASN 176 HD21 0.01 -0.01 0.03 -0.04 7.03 7.02 1o88A1 ASN 176 HD22 0.01 0.01 0.04 -0.04 7.74 7.77 1o88A1 THR 177 H 0.03 0.05 -0.09 -0.55 8.28 7.72 1o88A1 THR 177 HA 0.02 0.45 1.04 -0.75 4.39 5.16 1o88A1 THR 177 HB 0.09 0.05 -0.33 -0.04 4.32 4.09 1o88A1 THR 177 HG23 0.06 0.01 -0.11 -0.04 1.22 1.14 1o88A1 VAL 178 H 0.06 0.53 0.34 -0.55 8.24 8.63 1o88A1 VAL 178 HA 0.06 0.19 0.94 -0.75 4.13 4.57 1o88A1 VAL 178 HB -0.00 -0.02 0.03 -0.04 2.12 2.08 1o88A1 VAL 178 HG13 0.03 0.01 -0.12 -0.04 0.97 0.85 1o88A1 VAL 178 HG23 0.04 0.02 -0.28 -0.04 0.95 0.70 1o88A1 THR 179 H 0.10 0.67 0.35 -0.55 8.28 8.86 1o88A1 THR 179 HA -0.01 0.19 1.08 -0.75 4.39 4.90 1o88A1 THR 179 HB -0.01 0.03 0.16 -0.04 4.32 4.46 1o88A1 THR 179 HG23 0.11 0.06 -0.22 -0.04 1.22 1.12 1o88A1 VAL 180 H -0.13 0.81 0.37 -0.55 8.24 8.74 1o88A1 VAL 180 HA 0.04 0.23 1.01 -0.75 4.13 4.65 1o88A1 VAL 180 HB -0.15 -0.02 0.26 -0.04 2.12 2.16 1o88A1 VAL 180 HG13 0.12 -0.01 -0.05 -0.04 0.97 0.99 1o88A1 VAL 180 HG23 -0.07 -0.01 -0.14 -0.04 0.95 0.69 1o88A1 SER 181 H -0.00 0.66 0.29 -0.55 8.46 8.86 1o88A1 SER 181 HA -0.32 0.26 1.13 -0.75 4.49 4.80 1o88A1 SER 181 HB2 -0.63 0.06 0.06 -0.04 3.95 3.41 1o88A1 SER 181 HB3 -0.78 -0.06 -0.17 -0.04 3.93 2.88 1o88A1 TYR 182 H -0.48 0.48 0.19 -0.55 8.29 7.93 1o88A1 TYR 182 HA -0.18 0.43 0.42 -0.75 4.56 4.48 1o88A1 TYR 182 HB2 -0.80 -0.09 -0.04 -0.04 3.06 2.10 1o88A1 TYR 182 HB3 -1.06 0.11 0.39 -0.04 2.98 2.37 1o88A1 TYR 182 HD2 -0.09 -0.01 -0.16 -0.04 7.15 6.85 1o88A1 TYR 182 HE2 -0.03 -0.05 0.02 -0.04 6.85 6.75 1o88A1 ASN 183 H -0.15 0.05 -0.23 -0.55 8.53 7.66 1o88A1 ASN 183 HA -0.01 0.17 0.92 -0.75 4.76 5.09 1o88A1 ASN 183 HB2 -0.11 -0.06 -0.06 -0.04 2.88 2.61 1o88A1 ASN 183 HB3 -0.04 0.06 -0.10 -0.04 2.79 2.66 1o88A1 ASN 183 HD21 -0.05 0.34 0.00 -0.04 7.03 7.29 1o88A1 ASN 183 HD22 -0.05 -0.08 -0.23 -0.04 7.74 7.33 1o88A1 TYR 184 H 0.11 0.69 0.36 -0.55 8.29 8.90 1o88A1 TYR 184 HA -0.08 0.24 0.95 -0.75 4.56 4.91 1o88A1 TYR 184 HB2 0.04 0.08 -0.20 -0.04 3.06 2.94 1o88A1 TYR 184 HB3 0.02 -0.11 0.24 -0.04 2.98 3.10 1o88A1 TYR 184 HD2 -0.22 0.10 0.01 -0.04 7.15 7.00 1o88A1 TYR 184 HE2 -0.63 -0.02 -0.12 -0.04 6.85 6.05 1o88A1 ILE 185 H -0.08 0.63 0.17 -0.55 8.25 8.43 1o88A1 ILE 185 HA -0.15 0.34 1.02 -0.75 4.18 4.64 1o88A1 ILE 185 HB -0.04 -0.03 0.09 -0.04 1.89 1.86 1o88A1 ILE 185 HG12 -0.04 0.03 -0.12 -0.04 1.49 1.32 1o88A1 ILE 185 HG13 -0.11 -0.10 -0.40 -0.04 1.21 0.55 1o88A1 ILE 185 HG23 0.04 -0.00 -0.11 -0.04 0.93 0.81 1o88A1 ILE 185 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.70 1o88A1 HIS 186 H -0.41 0.52 0.26 -0.55 8.41 8.23 1o88A1 HIS 186 HA -0.13 0.28 0.90 -0.75 4.63 4.92 1o88A1 HIS 186 HB2 -0.19 0.01 0.06 -0.04 3.26 3.11 1o88A1 HIS 186 HB3 -0.42 0.01 -0.12 -0.04 3.20 2.64 1o88A1 HIS 186 HD2 -1.59 0.03 -0.33 -0.04 6.97 5.03 1o88A1 HIS 186 HE1 -0.57 -0.02 -0.07 -0.04 7.75 7.04 1o88A1 GLY 187 H 0.01 0.64 0.38 -0.55 8.43 8.92 1o88A1 GLY 187 HA2 -0.01 0.02 0.42 -0.51 4.01 3.93 1o88A1 GLY 187 HA3 -0.07 0.12 0.40 -0.51 4.01 3.95 1o88A1 VAL 188 H -0.03 0.36 0.04 -0.55 8.24 8.06 1o88A1 VAL 188 HA -0.11 0.18 0.73 -0.75 4.13 4.18 1o88A1 VAL 188 HB -0.02 -0.03 -0.16 -0.04 2.12 1.87 1o88A1 VAL 188 HG13 -0.03 -0.03 -0.38 -0.04 0.97 0.48 1o88A1 VAL 188 HG23 -0.17 0.03 -0.44 -0.04 0.95 0.33 1o88A1 LYS 189 H 0.01 0.26 0.03 -0.55 8.42 8.17 1o88A1 LYS 189 HA 0.01 -0.04 0.56 -0.75 4.32 4.10 1o88A1 LYS 189 HB2 0.05 0.01 0.04 -0.04 1.87 1.93 1o88A1 LYS 189 HB3 0.04 0.09 0.08 -0.04 1.79 1.96 1o88A1 LYS 189 HG2 -0.00 -0.01 -0.18 -0.04 1.46 1.23 1o88A1 LYS 189 HG3 0.00 -0.03 -0.06 -0.04 1.46 1.33 1o88A1 LYS 189 HD2 -0.02 -0.04 -0.16 -0.04 1.69 1.43 1o88A1 LYS 189 HD3 -0.01 0.08 -0.07 -0.04 1.68 1.63 1o88A1 LYS 189 HE2 -0.03 -0.01 -0.08 -0.04 2.99 2.82 1o88A1 LYS 189 HE3 -0.04 -0.02 -0.07 -0.04 2.99 2.82 1o88A1 LYS 190 H 0.02 0.23 -0.12 -0.55 8.42 8.00 1o88A1 LYS 190 HA 0.01 0.17 0.73 -0.75 4.32 4.48 1o88A1 LYS 190 HB2 0.02 0.04 -0.03 -0.04 1.87 1.87 1o88A1 LYS 190 HB3 0.02 -0.03 -0.10 -0.04 1.79 1.64 1o88A1 LYS 190 HG2 -0.00 0.01 -0.12 -0.04 1.46 1.31 1o88A1 LYS 190 HG3 0.00 -0.10 -0.38 -0.04 1.46 0.94 1o88A1 LYS 190 HD2 -0.02 0.05 0.01 -0.04 1.69 1.68 1o88A1 LYS 190 HD3 0.02 0.07 0.01 -0.04 1.68 1.73 1o88A1 LYS 190 HE2 0.01 -0.13 -0.05 -0.04 2.99 2.79 1o88A1 LYS 190 HE3 -0.01 -0.06 -0.04 -0.04 2.99 2.84 1o88A1 VAL 191 H 0.02 0.69 0.14 -0.55 8.24 8.53 1o88A1 VAL 191 HA 0.04 -0.07 0.42 -0.75 4.13 3.77 1o88A1 VAL 191 HB 0.01 0.35 0.09 -0.04 2.12 2.54 1o88A1 VAL 191 HG13 0.16 -0.02 -0.15 -0.04 0.97 0.92 1o88A1 VAL 191 HG23 0.06 -0.02 -0.15 -0.04 0.95 0.80 1o88A1 GLY 192 H 0.03 0.30 0.13 -0.55 8.43 8.35 1o88A1 GLY 192 HA2 0.07 -0.12 0.31 -0.51 4.01 3.76 1o88A1 GLY 192 HA3 0.10 0.26 0.33 -0.51 4.01 4.19 1o88A1 LEU 193 H 0.07 0.03 0.19 -0.55 8.37 8.12 1o88A1 LEU 193 HA 0.06 0.09 0.71 -0.75 4.35 4.46 1o88A1 LEU 193 HB2 0.05 -0.14 0.09 -0.04 1.64 1.60 1o88A1 LEU 193 HB3 0.05 0.25 -0.01 -0.04 1.64 1.88 1o88A1 LEU 193 HG 0.03 -0.10 -0.03 -0.04 1.64 1.50 1o88A1 LEU 193 HD13 0.02 0.00 -0.03 -0.04 0.93 0.88 1o88A1 LEU 193 HD23 0.04 0.04 -0.01 -0.04 0.89 0.92 1o88A1 ASP 194 H 0.08 0.61 0.16 -0.55 8.40 8.71 1o88A1 ASP 194 HA 0.12 0.08 0.70 -0.75 4.63 4.77 1o88A1 ASP 194 HB2 0.20 -0.02 -0.09 -0.04 2.71 2.76 1o88A1 ASP 194 HB3 0.12 -0.02 0.19 -0.04 2.70 2.96 1o88A1 GLY 195 H 0.06 0.46 0.01 -0.55 8.43 8.41 1o88A1 GLY 195 HA2 0.04 -0.11 0.51 -0.51 4.01 3.94 1o88A1 GLY 195 HA3 0.05 0.34 0.97 -0.51 4.01 4.86 1o88A1 SER 196 H 0.02 0.03 0.26 -0.55 8.46 8.23 1o88A1 SER 196 HA 0.02 0.20 0.70 -0.75 4.49 4.65 1o88A1 SER 196 HB2 0.00 0.04 0.09 -0.04 3.95 4.05 1o88A1 SER 196 HB3 0.01 -0.00 0.05 -0.04 3.93 3.95 1o88A1 SER 197 H 0.02 0.20 0.04 -0.55 8.46 8.18 1o88A1 SER 197 HA 0.02 0.23 0.46 -0.75 4.49 4.44 1o88A1 SER 197 HB2 0.01 -0.02 0.17 -0.04 3.95 4.07 1o88A1 SER 197 HB3 0.01 0.19 -0.16 -0.04 3.93 3.92 1o88A1 SER 198 H 0.01 0.20 0.11 -0.55 8.46 8.23 1o88A1 SER 198 HA 0.02 0.15 0.34 -0.75 4.49 4.24 1o88A1 SER 198 HB2 0.01 -0.01 0.02 -0.04 3.95 3.93 1o88A1 SER 198 HB3 0.00 0.05 0.05 -0.04 3.93 3.99 1o88A1 SER 199 H 0.01 -0.05 -0.35 -0.55 8.46 7.53 1o88A1 SER 199 HA 0.00 0.23 0.73 -0.75 4.49 4.70 1o88A1 SER 199 HB2 0.00 0.03 -0.03 -0.04 3.95 3.91 1o88A1 SER 199 HB3 0.00 0.05 0.04 -0.04 3.93 3.99 1o88A1 ASP 200 H 0.01 0.03 -0.30 -0.55 8.40 7.60 1o88A1 ASP 200 HA 0.01 0.14 0.49 -0.75 4.63 4.52 1o88A1 ASP 200 HB2 0.01 0.00 0.12 -0.04 2.71 2.80 1o88A1 ASP 200 HB3 0.02 -0.18 0.33 -0.04 2.70 2.83 1o88A1 THR 201 H 0.01 0.44 -0.09 -0.55 8.28 8.09 1o88A1 THR 201 HA 0.03 0.49 0.75 -0.75 4.39 4.90 1o88A1 THR 201 HB 0.02 -0.06 -0.02 -0.04 4.32 4.22 1o88A1 THR 201 HG23 0.02 -0.03 -0.28 -0.04 1.22 0.89 1o88A1 GLY 202 H 0.03 0.45 0.23 -0.55 8.43 8.59 1o88A1 GLY 202 HA2 0.00 -0.09 0.33 -0.51 4.01 3.74 1o88A1 GLY 202 HA3 0.00 0.12 0.98 -0.51 4.01 4.61 1o88A1 ARG 203 H -0.01 0.02 0.10 -0.55 8.46 8.02 1o88A1 ARG 203 HA -0.03 -0.02 0.36 -0.75 4.34 3.90 1o88A1 ARG 203 HB2 0.03 0.29 0.01 -0.04 1.90 2.19 1o88A1 ARG 203 HB3 0.01 0.06 -0.08 -0.04 1.80 1.75 1o88A1 ARG 203 HG2 0.02 -0.08 -0.67 -0.04 1.67 0.89 1o88A1 ARG 203 HG3 0.02 -0.09 -0.44 -0.04 1.67 1.11 1o88A1 ARG 203 HD2 0.05 0.00 -0.26 -0.04 3.22 2.96 1o88A1 ARG 203 HD3 0.03 0.07 -0.32 -0.04 3.22 2.96 1o88A1 ASN 204 H -0.10 0.68 0.26 -0.55 8.53 8.84 1o88A1 ASN 204 HA -0.26 0.18 0.98 -0.75 4.76 4.90 1o88A1 ASN 204 HB2 -0.44 0.06 0.34 -0.04 2.88 2.81 1o88A1 ASN 204 HB3 -1.78 -0.06 0.09 -0.04 2.79 1.00 1o88A1 ASN 204 HD21 -0.11 -0.02 -0.02 -0.04 7.03 6.84 1o88A1 ASN 204 HD22 -0.17 -0.01 0.03 -0.04 7.74 7.56 1o88A1 ILE 205 H 0.06 0.68 0.30 -0.55 8.25 8.74 1o88A1 ILE 205 HA 0.11 0.19 1.23 -0.75 4.18 4.96 1o88A1 ILE 205 HB 0.15 0.05 0.09 -0.04 1.89 2.14 1o88A1 ILE 205 HG12 0.01 -0.04 -0.10 -0.04 1.49 1.32 1o88A1 ILE 205 HG13 0.02 -0.15 -0.67 -0.04 1.21 0.38 1o88A1 ILE 205 HG23 -0.36 -0.01 -0.16 -0.04 0.93 0.36 1o88A1 ILE 205 HD13 0.08 0.03 -0.11 -0.04 0.88 0.85 1o88A1 THR 206 H 0.04 0.60 0.48 -0.55 8.28 8.85 1o88A1 THR 206 HA 0.25 0.26 1.23 -0.75 4.39 5.38 1o88A1 THR 206 HB -0.01 -0.08 0.28 -0.04 4.32 4.47 1o88A1 THR 206 HG23 0.03 0.08 -0.01 -0.04 1.22 1.28 1o88A1 TYR 207 H 0.24 0.70 0.42 -0.55 8.29 9.10 1o88A1 TYR 207 HA 0.02 0.34 1.07 -0.75 4.56 5.24 1o88A1 TYR 207 HB2 0.11 -0.05 0.26 -0.04 3.06 3.34 1o88A1 TYR 207 HB3 0.12 -0.02 0.07 -0.04 2.98 3.11 1o88A1 TYR 207 HD2 0.14 0.00 -0.08 -0.04 7.15 7.18 1o88A1 TYR 207 HE2 0.12 0.01 -0.12 -0.04 6.85 6.83 1o88A1 HIS 208 H -0.20 0.54 0.31 -0.55 8.41 8.52 1o88A1 HIS 208 HA -0.47 0.32 1.09 -0.75 4.63 4.81 1o88A1 HIS 208 HB2 -1.43 0.05 0.12 -0.04 3.26 1.96 1o88A1 HIS 208 HB3 -1.15 -0.06 -0.13 -0.04 3.20 1.82 1o88A1 HIS 208 HD2 -0.14 -0.11 -0.22 -0.04 6.97 6.45 1o88A1 HIS 208 HE1 0.35 0.01 -0.04 -0.04 7.75 8.02 1o88A1 HIS 209 H -0.52 0.39 0.08 -0.55 8.41 7.82 1o88A1 HIS 209 HA -0.32 0.45 0.43 -0.75 4.63 4.44 1o88A1 HIS 209 HB2 -1.37 0.02 0.01 -0.04 3.26 1.89 1o88A1 HIS 209 HB3 -1.14 0.02 0.29 -0.04 3.20 2.32 1o88A1 HIS 209 HD2 -0.15 0.02 0.11 -0.04 6.97 6.90 1o88A1 HIS 209 HE1 0.24 -0.01 -0.01 -0.04 7.75 7.94 1o88A1 ASN 210 H -0.25 0.03 -0.27 -0.55 8.53 7.49 1o88A1 ASN 210 HA -0.24 0.13 0.75 -0.75 4.76 4.65 1o88A1 ASN 210 HB2 -0.40 -0.05 -0.06 -0.04 2.88 2.33 1o88A1 ASN 210 HB3 -0.78 0.07 -0.08 -0.04 2.79 1.96 1o88A1 ASN 210 HD21 0.03 0.42 0.04 -0.04 7.03 7.49 1o88A1 ASN 210 HD22 0.08 -0.06 -0.18 -0.04 7.74 7.54 1o88A1 TYR 211 H -0.13 0.78 0.32 -0.55 8.29 8.72 1o88A1 TYR 211 HA -0.17 0.15 1.00 -0.75 4.56 4.78 1o88A1 TYR 211 HB2 -0.13 0.01 -0.08 -0.04 3.06 2.82 1o88A1 TYR 211 HB3 -0.05 -0.02 0.21 -0.04 2.98 3.08 1o88A1 TYR 211 HD2 -0.30 0.10 0.01 -0.04 7.15 6.92 1o88A1 TYR 211 HE2 -0.22 0.01 -0.08 -0.04 6.85 6.52 1o88A1 TYR 212 H 0.20 0.67 0.30 -0.55 8.29 8.90 1o88A1 TYR 212 HA -0.02 0.32 0.97 -0.75 4.56 5.08 1o88A1 TYR 212 HB2 0.07 -0.08 0.17 -0.04 3.06 3.19 1o88A1 TYR 212 HB3 0.06 -0.02 -0.03 -0.04 2.98 2.95 1o88A1 TYR 212 HD2 -0.26 0.06 -0.16 -0.04 7.15 6.75 1o88A1 TYR 212 HE2 -0.21 -0.02 -0.15 -0.04 6.85 6.43 1o88A1 ASN 213 H 0.04 0.57 0.30 -0.55 8.53 8.89 1o88A1 ASN 213 HA 0.10 0.37 0.87 -0.75 4.76 5.34 1o88A1 ASN 213 HB2 -0.19 0.06 -0.20 -0.04 2.88 2.51 1o88A1 ASN 213 HB3 -0.09 -0.02 0.02 -0.04 2.79 2.65 1o88A1 ASN 213 HD21 0.03 -0.03 -0.09 -0.04 7.03 6.90 1o88A1 ASN 213 HD22 -0.01 -0.02 -0.09 -0.04 7.74 7.58 1o88A1 ASP 214 H 0.08 0.40 0.29 -0.55 8.40 8.62 1o88A1 ASP 214 HA 0.05 0.20 0.55 -0.75 4.63 4.68 1o88A1 ASP 214 HB2 0.05 0.01 0.02 -0.04 2.71 2.75 1o88A1 ASP 214 HB3 0.05 0.02 0.19 -0.04 2.70 2.92 1o88A1 VAL 215 H 0.05 0.56 0.29 -0.55 8.24 8.59 1o88A1 VAL 215 HA 0.02 0.21 0.86 -0.75 4.13 4.47 1o88A1 VAL 215 HB 0.03 0.04 -0.05 -0.04 2.12 2.10 1o88A1 VAL 215 HG13 0.09 -0.03 -0.32 -0.04 0.97 0.67 1o88A1 VAL 215 HG23 0.06 -0.00 -0.20 -0.04 0.95 0.76 1o88A1 ASN 216 H 0.01 0.42 0.33 -0.55 8.53 8.74 1o88A1 ASN 216 HA 0.00 -0.06 0.88 -0.75 4.76 4.82 1o88A1 ASN 216 HB2 0.01 -0.05 0.04 -0.04 2.88 2.84 1o88A1 ASN 216 HB3 0.00 0.24 0.27 -0.04 2.79 3.27 1o88A1 ASN 216 HD21 -0.00 -0.00 -0.12 -0.04 7.03 6.86 1o88A1 ASN 216 HD22 0.00 0.05 -0.13 -0.04 7.74 7.62 1o88A1 ALA 217 H 0.00 0.52 0.31 -0.55 8.40 8.68 1o88A1 ALA 217 HA -0.02 0.50 0.82 -0.75 4.34 4.89 1o88A1 ALA 217 HB3 0.03 -0.03 -0.10 -0.04 1.41 1.27 1o88A1 ARG 218 H -0.00 0.21 0.05 -0.55 8.46 8.16 1o88A1 ARG 218 HA -0.00 0.07 0.12 -0.75 4.34 3.77 1o88A1 ARG 218 HB2 0.01 -0.10 0.25 -0.04 1.90 2.03 1o88A1 ARG 218 HB3 0.02 0.14 0.07 -0.04 1.80 2.00 1o88A1 ARG 218 HG2 0.05 0.05 -0.05 -0.04 1.67 1.68 1o88A1 ARG 218 HG3 0.03 -0.03 -0.34 -0.04 1.67 1.29 1o88A1 ARG 218 HD2 0.02 -0.08 -0.18 -0.04 3.22 2.93 1o88A1 ARG 218 HD3 0.03 0.02 -0.16 -0.04 3.22 3.07 1o88A1 LEU 219 H -0.09 0.54 -0.10 -0.55 8.37 8.17 1o88A1 LEU 219 HA -0.18 0.23 0.82 -0.75 4.35 4.47 1o88A1 LEU 219 HB2 -0.22 -0.06 -0.21 -0.04 1.64 1.11 1o88A1 LEU 219 HB3 -0.40 -0.00 0.00 -0.04 1.64 1.20 1o88A1 LEU 219 HG -0.14 0.06 -0.32 -0.04 1.64 1.20 1o88A1 LEU 219 HD13 -0.24 -0.02 -0.16 -0.04 0.93 0.48 1o88A1 LEU 219 HD23 -0.19 0.04 -0.42 -0.04 0.89 0.28 1o88A1 PRO 220 HA -0.07 0.24 -0.72 -0.51 4.44 3.38 1o88A1 PRO 220 HB2 0.06 0.08 -0.27 -0.04 2.28 2.12 1o88A1 PRO 220 HB3 -0.04 0.05 -0.20 -0.04 2.02 1.79 1o88A1 PRO 220 HG2 0.05 -0.02 -0.34 -0.04 2.03 1.67 1o88A1 PRO 220 HG3 0.15 0.05 -0.12 -0.04 2.03 2.06 1o88A1 PRO 220 HD2 -0.10 -0.01 0.07 -0.04 3.68 3.59 1o88A1 PRO 220 HD3 -0.67 0.14 0.27 -0.04 3.65 3.35 1o88A1 LEU 221 H 0.03 0.51 0.13 -0.55 8.37 8.50 1o88A1 LEU 221 HA 0.05 0.08 0.80 -0.75 4.35 4.53 1o88A1 LEU 221 HB2 0.06 -0.08 0.11 -0.04 1.64 1.69 1o88A1 LEU 221 HB3 0.06 -0.04 0.22 -0.04 1.64 1.84 1o88A1 LEU 221 HG 0.11 -0.00 0.03 -0.04 1.64 1.73 1o88A1 LEU 221 HD13 0.08 -0.01 -0.05 -0.04 0.93 0.91 1o88A1 LEU 221 HD23 0.08 0.04 -0.30 -0.04 0.89 0.67 1o88A1 GLN 222 H 0.08 0.69 0.19 -0.55 8.47 8.88 1o88A1 GLN 222 HA 0.10 0.20 0.91 -0.75 4.36 4.82 1o88A1 GLN 222 HB2 0.12 -0.04 -0.08 -0.04 2.15 2.11 1o88A1 GLN 222 HB3 0.11 -0.08 0.14 -0.04 2.02 2.16 1o88A1 GLN 222 HG2 0.11 -0.03 -0.35 -0.04 2.40 2.09 1o88A1 GLN 222 HG3 0.13 0.12 -0.09 -0.04 2.39 2.51 1o88A1 GLN 222 HE21 0.21 0.17 -0.26 -0.04 6.97 7.04 1o88A1 GLN 222 HE22 0.13 0.46 -0.35 -0.04 7.69 7.89 1o88A1 ARG 223 H 0.08 0.70 0.27 -0.55 8.46 8.96 1o88A1 ARG 223 HA 0.06 0.03 0.82 -0.75 4.34 4.50 1o88A1 ARG 223 HB2 0.05 0.13 0.23 -0.04 1.90 2.27 1o88A1 ARG 223 HB3 0.04 -0.04 -0.07 -0.04 1.80 1.68 1o88A1 ARG 223 HG2 0.06 -0.06 -0.20 -0.04 1.67 1.43 1o88A1 ARG 223 HG3 0.06 -0.00 -0.51 -0.04 1.67 1.19 1o88A1 ARG 223 HD2 0.04 0.32 -0.47 -0.04 3.22 3.07 1o88A1 ARG 223 HD3 0.04 -0.12 -0.36 -0.04 3.22 2.74 1o88A1 GLY 224 H 0.06 0.47 0.06 -0.55 8.43 8.48 1o88A1 GLY 224 HA2 0.04 0.18 0.17 -0.51 4.01 3.90 1o88A1 GLY 224 HA3 0.03 -0.09 0.46 -0.51 4.01 3.90 1o88A1 GLY 225 H 0.02 0.03 0.19 -0.55 8.43 8.12 1o88A1 GLY 225 HA2 -0.00 -0.10 0.32 -0.51 4.01 3.72 1o88A1 GLY 225 HA3 0.03 0.45 0.31 -0.51 4.01 4.29 1o88A1 LEU 226 H 0.01 0.59 0.41 -0.55 8.37 8.84 1o88A1 LEU 226 HA 0.23 0.32 1.06 -0.75 4.35 5.20 1o88A1 LEU 226 HB2 -0.08 -0.09 0.19 -0.04 1.64 1.62 1o88A1 LEU 226 HB3 0.25 -0.01 0.05 -0.04 1.64 1.89 1o88A1 LEU 226 HG -0.11 -0.06 -0.16 -0.04 1.64 1.27 1o88A1 LEU 226 HD13 -0.21 -0.01 -0.03 -0.04 0.93 0.64 1o88A1 LEU 226 HD23 -0.42 0.03 -0.00 -0.04 0.89 0.46 1o88A1 VAL 227 H 0.50 0.51 0.39 -0.55 8.24 9.09 1o88A1 VAL 227 HA 0.36 0.33 0.96 -0.75 4.13 5.02 1o88A1 VAL 227 HB 0.25 -0.04 0.08 -0.04 2.12 2.38 1o88A1 VAL 227 HG13 0.35 -0.02 -0.15 -0.04 0.97 1.11 1o88A1 VAL 227 HG23 0.27 0.01 -0.14 -0.04 0.95 1.04 1o88A1 HIS 228 H 0.49 0.63 0.43 -0.55 8.41 9.42 1o88A1 HIS 228 HA -0.03 0.15 1.03 -0.75 4.63 5.03 1o88A1 HIS 228 HB2 0.29 -0.02 0.05 -0.04 3.26 3.55 1o88A1 HIS 228 HB3 0.31 -0.06 0.23 -0.04 3.20 3.64 1o88A1 HIS 228 HD2 0.01 0.21 0.04 -0.04 6.97 7.19 1o88A1 HIS 228 HE1 -1.93 0.02 -0.10 -0.04 7.75 5.69 1o88A1 ALA 229 H 0.28 0.74 0.33 -0.55 8.40 9.20 1o88A1 ALA 229 HA 0.17 0.35 1.21 -0.75 4.34 5.32 1o88A1 ALA 229 HB3 0.22 -0.02 0.12 -0.04 1.41 1.69 1o88A1 TYR 230 H -0.17 0.49 0.33 -0.55 8.29 8.38 1o88A1 TYR 230 HA 0.03 0.29 0.92 -0.75 4.56 5.04 1o88A1 TYR 230 HB2 0.04 0.10 0.18 -0.04 3.06 3.33 1o88A1 TYR 230 HB3 -0.06 -0.07 -0.08 -0.04 2.98 2.73 1o88A1 TYR 230 HD2 -0.66 -0.03 -0.15 -0.04 7.15 6.27 1o88A1 TYR 230 HE2 -0.19 0.04 -0.06 -0.04 6.85 6.61 1o88A1 ASN 231 H 0.09 0.43 0.11 -0.55 8.53 8.62 1o88A1 ASN 231 HA -0.07 0.35 0.47 -0.75 4.76 4.76 1o88A1 ASN 231 HB2 -0.74 0.02 -0.21 -0.04 2.88 1.91 1o88A1 ASN 231 HB3 -0.75 -0.02 0.31 -0.04 2.79 2.30 1o88A1 ASN 231 HD21 0.10 0.36 0.11 -0.04 7.03 7.56 1o88A1 ASN 231 HD22 0.05 0.41 0.28 -0.04 7.74 8.44 1o88A1 ASN 232 H -0.11 0.03 -0.27 -0.55 8.53 7.63 1o88A1 ASN 232 HA -0.25 0.20 0.79 -0.75 4.76 4.74 1o88A1 ASN 232 HB2 -0.48 -0.08 -0.08 -0.04 2.88 2.19 1o88A1 ASN 232 HB3 -0.49 0.11 -0.05 -0.04 2.79 2.31 1o88A1 ASN 232 HD21 0.06 0.45 0.05 -0.04 7.03 7.56 1o88A1 ASN 232 HD22 0.10 -0.09 -0.18 -0.04 7.74 7.53 1o88A1 LEU 233 H -0.19 0.79 0.31 -0.55 8.37 8.74 1o88A1 LEU 233 HA 0.01 0.12 0.97 -0.75 4.35 4.69 1o88A1 LEU 233 HB2 -0.15 0.01 -0.09 -0.04 1.64 1.37 1o88A1 LEU 233 HB3 -0.07 -0.02 0.23 -0.04 1.64 1.74 1o88A1 LEU 233 HG 0.05 -0.01 -0.13 -0.04 1.64 1.52 1o88A1 LEU 233 HD13 -0.04 0.02 -0.08 -0.04 0.93 0.79 1o88A1 LEU 233 HD23 -0.58 0.03 -0.05 -0.04 0.89 0.24 1o88A1 TYR 234 H 0.12 0.62 0.22 -0.55 8.29 8.70 1o88A1 TYR 234 HA 0.21 0.15 0.94 -0.75 4.56 5.10 1o88A1 TYR 234 HB2 -0.10 -0.08 0.19 -0.04 3.06 3.02 1o88A1 TYR 234 HB3 0.03 -0.01 -0.06 -0.04 2.98 2.91 1o88A1 TYR 234 HD2 -0.66 0.03 -0.16 -0.04 7.15 6.32 1o88A1 TYR 234 HE2 -0.46 0.01 -0.12 -0.04 6.85 6.25 1o88A1 THR 235 H 0.26 0.65 0.20 -0.55 8.28 8.85 1o88A1 THR 235 HA 0.21 0.40 1.06 -0.75 4.39 5.31 1o88A1 THR 235 HB 0.19 -0.03 0.04 -0.04 4.32 4.48 1o88A1 THR 235 HG23 0.25 -0.01 -0.27 -0.04 1.22 1.15 1o88A1 ASN 236 H 0.11 0.47 0.32 -0.55 8.53 8.88 1o88A1 ASN 236 HA 0.05 0.27 0.53 -0.75 4.76 4.86 1o88A1 ASN 236 HB2 0.08 -0.18 0.11 -0.04 2.88 2.85 1o88A1 ASN 236 HB3 0.06 -0.03 0.28 -0.04 2.79 3.05 1o88A1 ASN 236 HD21 0.08 0.03 -0.03 -0.04 7.03 7.07 1o88A1 ASN 236 HD22 0.10 -0.01 -0.12 -0.04 7.74 7.66 1o88A1 ILE 237 H 0.03 0.32 0.09 -0.55 8.25 8.15 1o88A1 ILE 237 HA 0.02 0.28 0.79 -0.75 4.18 4.51 1o88A1 ILE 237 HB -0.04 -0.14 0.06 -0.04 1.89 1.73 1o88A1 ILE 237 HG12 0.05 0.04 -0.21 -0.04 1.49 1.32 1o88A1 ILE 237 HG13 0.11 -0.01 -0.46 -0.04 1.21 0.81 1o88A1 ILE 237 HG23 -0.07 -0.02 -0.34 -0.04 0.93 0.46 1o88A1 ILE 237 HD13 0.06 -0.02 -0.18 -0.04 0.88 0.70 1o88A1 THR 238 H -0.00 0.64 0.33 -0.55 8.28 8.70 1o88A1 THR 238 HA -0.03 0.17 0.85 -0.75 4.39 4.63 1o88A1 THR 238 HB -0.00 -0.03 0.11 -0.04 4.32 4.36 1o88A1 THR 238 HG23 0.02 0.03 -0.12 -0.04 1.22 1.11 1o88A1 GLY 239 H -0.04 0.27 0.06 -0.55 8.43 8.18 1o88A1 GLY 239 HA2 -0.02 0.12 0.91 -0.51 4.01 4.50 1o88A1 GLY 239 HA3 -0.01 -0.03 0.29 -0.51 4.01 3.75 1o88A1 SER 240 H -0.04 0.62 0.38 -0.55 8.46 8.87 1o88A1 SER 240 HA -0.13 0.30 0.45 -0.75 4.49 4.35 1o88A1 SER 240 HB2 -0.08 -0.02 -0.04 -0.04 3.95 3.77 1o88A1 SER 240 HB3 -0.05 0.09 -0.16 -0.04 3.93 3.76 1o88A1 GLY 241 H -0.16 0.62 0.05 -0.55 8.43 8.39 1o88A1 GLY 241 HA2 -0.14 0.09 0.65 -0.51 4.01 4.10 1o88A1 GLY 241 HA3 -0.20 0.13 0.41 -0.51 4.01 3.84 1o88A1 LEU 242 H -0.20 0.51 0.24 -0.55 8.37 8.38 1o88A1 LEU 242 HA -0.10 0.12 0.48 -0.75 4.35 4.10 1o88A1 LEU 242 HB2 -0.16 -0.06 0.20 -0.04 1.64 1.59 1o88A1 LEU 242 HB3 -0.04 0.01 -0.08 -0.04 1.64 1.48 1o88A1 LEU 242 HG -0.12 0.28 -0.24 -0.04 1.64 1.53 1o88A1 LEU 242 HD13 -0.21 -0.04 0.03 -0.04 0.93 0.67 1o88A1 LEU 242 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.80 1o88A1 ASN 243 H -0.01 0.63 0.29 -0.55 8.53 8.89 1o88A1 ASN 243 HA 0.02 0.25 0.79 -0.75 4.76 5.07 1o88A1 ASN 243 HB2 -0.00 0.01 -0.08 -0.04 2.88 2.77 1o88A1 ASN 243 HB3 0.05 -0.07 0.28 -0.04 2.79 3.01 1o88A1 ASN 243 HD21 -0.13 0.15 -0.03 -0.04 7.03 6.97 1o88A1 ASN 243 HD22 0.10 -0.02 -0.05 -0.04 7.74 7.73 1o88A1 VAL 244 H 0.20 0.60 0.22 -0.55 8.24 8.71 1o88A1 VAL 244 HA 0.15 0.14 0.84 -0.75 4.13 4.51 1o88A1 VAL 244 HB 0.41 -0.05 -0.00 -0.04 2.12 2.44 1o88A1 VAL 244 HG13 0.20 0.04 -0.25 -0.04 0.97 0.91 1o88A1 VAL 244 HG23 0.26 0.03 -0.21 -0.04 0.95 0.98 1o88A1 ARG 245 H 0.11 0.71 0.33 -0.55 8.46 9.06 1o88A1 ARG 245 HA 0.12 0.09 1.04 -0.75 4.34 4.83 1o88A1 ARG 245 HB2 0.08 0.24 0.06 -0.04 1.90 2.24 1o88A1 ARG 245 HB3 0.07 -0.11 0.11 -0.04 1.80 1.83 1o88A1 ARG 245 HG2 0.12 -0.08 -0.12 -0.04 1.67 1.55 1o88A1 ARG 245 HG3 0.12 -0.14 -0.58 -0.04 1.67 1.03 1o88A1 ARG 245 HD2 0.11 -0.01 -0.05 -0.04 3.22 3.23 1o88A1 ARG 245 HD3 0.10 0.09 -0.11 -0.04 3.22 3.26 1o88A1 GLN 246 H 0.03 0.17 0.20 -0.55 8.47 8.33 1o88A1 GLN 246 HA -0.01 0.07 0.43 -0.75 4.36 4.10 1o88A1 GLN 246 HB2 0.03 -0.03 -0.01 -0.04 2.15 2.10 1o88A1 GLN 246 HB3 0.01 0.04 0.18 -0.04 2.02 2.21 1o88A1 GLN 246 HG2 0.03 -0.06 -0.05 -0.04 2.40 2.27 1o88A1 GLN 246 HG3 0.02 0.09 0.03 -0.04 2.39 2.49 1o88A1 GLN 246 HE21 -0.02 0.01 0.00 -0.04 6.97 6.92 1o88A1 GLN 246 HE22 0.02 -0.05 0.03 -0.04 7.69 7.64 1o88A1 ASN 247 H 0.01 0.42 -0.34 -0.55 8.53 8.08 1o88A1 ASN 247 HA 0.01 0.15 0.10 -0.75 4.76 4.27 1o88A1 ASN 247 HB2 -0.01 0.11 -0.16 -0.04 2.88 2.78 1o88A1 ASN 247 HB3 -0.01 -0.03 0.12 -0.04 2.79 2.83 1o88A1 ASN 247 HD21 -0.05 -0.08 -0.05 -0.04 7.03 6.81 1o88A1 ASN 247 HD22 -0.02 0.06 -0.21 -0.04 7.74 7.53 1o88A1 GLY 248 H 0.07 0.17 -0.40 -0.55 8.43 7.73 1o88A1 GLY 248 HA2 0.06 0.10 0.41 -0.51 4.01 4.08 1o88A1 GLY 248 HA3 0.10 0.08 0.15 -0.51 4.01 3.83 1o88A1 GLN 249 H 0.14 0.68 0.26 -0.55 8.47 9.00 1o88A1 GLN 249 HA 0.17 0.14 0.97 -0.75 4.36 4.88 1o88A1 GLN 249 HB2 0.11 -0.02 0.17 -0.04 2.15 2.36 1o88A1 GLN 249 HB3 0.30 0.07 0.05 -0.04 2.02 2.40 1o88A1 GLN 249 HG2 0.05 -0.04 -0.07 -0.04 2.40 2.30 1o88A1 GLN 249 HG3 0.04 0.08 -0.24 -0.04 2.39 2.23 1o88A1 GLN 249 HE21 -0.06 -0.12 -0.20 -0.04 6.97 6.56 1o88A1 GLN 249 HE22 0.03 0.15 -0.08 -0.04 7.69 7.75 1o88A1 ALA 250 H 0.27 0.41 0.26 -0.55 8.40 8.80 1o88A1 ALA 250 HA 0.23 0.33 1.15 -0.75 4.34 5.30 1o88A1 ALA 250 HB3 0.19 -0.01 -0.04 -0.04 1.41 1.52 1o88A1 LEU 251 H -0.32 0.65 0.39 -0.55 8.37 8.55 1o88A1 LEU 251 HA -0.23 0.12 0.94 -0.75 4.35 4.42 1o88A1 LEU 251 HB2 -1.62 0.03 0.06 -0.04 1.64 0.07 1o88A1 LEU 251 HB3 -0.92 -0.03 0.31 -0.04 1.64 0.96 1o88A1 LEU 251 HG -0.19 -0.04 -0.12 -0.04 1.64 1.25 1o88A1 LEU 251 HD13 -0.10 0.03 -0.06 -0.04 0.93 0.76 1o88A1 LEU 251 HD23 -0.56 0.01 -0.02 -0.04 0.89 0.28 1o88A1 ILE 252 H 0.02 0.67 0.22 -0.55 8.25 8.60 1o88A1 ILE 252 HA 0.15 0.28 1.02 -0.75 4.18 4.87 1o88A1 ILE 252 HB 0.00 -0.04 0.19 -0.04 1.89 2.00 1o88A1 ILE 252 HG12 0.08 0.07 -0.12 -0.04 1.49 1.47 1o88A1 ILE 252 HG13 0.06 -0.07 -0.29 -0.04 1.21 0.87 1o88A1 ILE 252 HG23 0.24 -0.02 -0.06 -0.04 0.93 1.05 1o88A1 ILE 252 HD13 -0.15 -0.00 -0.09 -0.04 0.88 0.60 1o88A1 GLU 253 H 0.22 0.65 0.29 -0.55 8.60 9.21 1o88A1 GLU 253 HA 0.17 0.17 1.31 -0.75 4.29 5.19 1o88A1 GLU 253 HB2 0.14 0.11 0.07 -0.04 2.09 2.37 1o88A1 GLU 253 HB3 0.12 -0.08 -0.22 -0.04 1.99 1.77 1o88A1 GLU 253 HG2 0.35 0.01 -0.00 -0.04 2.34 2.67 1o88A1 GLU 253 HG3 0.25 -0.03 -0.10 -0.04 2.34 2.42 1o88A1 ASN 254 H 0.17 0.33 0.12 -0.55 8.53 8.61 1o88A1 ASN 254 HA 0.14 0.34 0.20 -0.75 4.76 4.69 1o88A1 ASN 254 HB2 0.16 0.04 0.03 -0.04 2.88 3.07 1o88A1 ASN 254 HB3 0.12 0.09 0.23 -0.04 2.79 3.18 1o88A1 ASN 254 HD21 0.07 -0.05 -0.06 -0.04 7.03 6.95 1o88A1 ASN 254 HD22 0.09 0.37 -0.10 -0.04 7.74 8.06 1o88A1 ASN 255 H 0.18 0.03 -0.08 -0.55 8.53 8.12 1o88A1 ASN 255 HA 0.04 0.25 0.86 -0.75 4.76 5.16 1o88A1 ASN 255 HB2 0.05 -0.09 -0.09 -0.04 2.88 2.71 1o88A1 ASN 255 HB3 -0.12 0.12 -0.05 -0.04 2.79 2.70 1o88A1 ASN 255 HD21 0.21 0.41 -0.09 -0.04 7.03 7.53 1o88A1 ASN 255 HD22 0.26 -0.09 -0.29 -0.04 7.74 7.58 1o88A1 TRP 256 H 0.08 0.70 0.30 -0.55 7.97 8.49 1o88A1 TRP 256 HA -0.07 -0.03 1.05 -0.75 4.62 4.82 1o88A1 TRP 256 HB2 -0.08 0.08 0.02 -0.04 3.23 3.21 1o88A1 TRP 256 HB3 -0.09 0.03 0.18 -0.04 3.23 3.30 1o88A1 TRP 256 HD1 -0.02 -0.02 -0.47 -0.04 7.22 6.67 1o88A1 TRP 256 HE1 0.02 0.01 -0.16 -0.04 10.20 10.03 1o88A1 TRP 256 HE3 -0.06 -0.06 -0.35 -0.04 7.59 7.08 1o88A1 TRP 256 HZ2 0.18 0.03 -0.03 -0.04 7.44 7.58 1o88A1 TRP 256 HZ3 -0.00 -0.08 -0.06 -0.04 7.13 6.95 1o88A1 TRP 256 HH2 0.15 0.00 -0.02 -0.04 7.19 7.29 1o88A1 PHE 257 H -0.29 0.07 0.14 -0.55 8.34 7.70 1o88A1 PHE 257 HA 0.13 0.32 0.96 -0.75 4.62 5.28 1o88A1 PHE 257 HB2 -0.29 -0.07 0.02 -0.04 3.15 2.76 1o88A1 PHE 257 HB3 -0.16 0.04 -0.09 -0.04 3.06 2.81 1o88A1 PHE 257 HD2 -0.13 -0.02 -0.08 -0.04 7.28 7.01 1o88A1 PHE 257 HE2 -0.25 0.02 -0.10 -0.04 7.38 7.01 1o88A1 PHE 257 HZ -0.12 0.03 -0.11 -0.04 7.32 7.07 1o88A1 GLU 258 H 0.21 0.52 0.24 -0.55 8.60 9.02 1o88A1 GLU 258 HA 0.11 0.25 0.71 -0.75 4.29 4.60 1o88A1 GLU 258 HB2 0.43 0.05 -0.25 -0.04 2.09 2.28 1o88A1 GLU 258 HB3 0.38 -0.02 -0.05 -0.04 1.99 2.27 1o88A1 GLU 258 HG2 0.22 -0.05 -0.16 -0.04 2.34 2.31 1o88A1 GLU 258 HG3 0.26 0.08 0.11 -0.04 2.34 2.75 1o88A1 LYS 259 H 0.08 0.75 0.32 -0.55 8.42 9.00 1o88A1 LYS 259 HA 0.01 0.24 0.52 -0.75 4.32 4.33 1o88A1 LYS 259 HB2 0.09 -0.07 0.10 -0.04 1.87 1.95 1o88A1 LYS 259 HB3 0.04 -0.02 0.25 -0.04 1.79 2.02 1o88A1 LYS 259 HG2 0.05 0.04 0.08 -0.04 1.46 1.59 1o88A1 LYS 259 HG3 0.11 -0.00 -0.06 -0.04 1.46 1.47 1o88A1 LYS 259 HD2 0.08 -0.01 -0.01 -0.04 1.69 1.71 1o88A1 LYS 259 HD3 0.05 -0.02 0.03 -0.04 1.68 1.71 1o88A1 LYS 259 HE2 0.08 0.02 -0.01 -0.04 2.99 3.04 1o88A1 LYS 259 HE3 0.06 -0.01 -0.00 -0.04 2.99 2.99 1o88A1 ALA 260 H -0.10 0.38 0.15 -0.55 8.40 8.28 1o88A1 ALA 260 HA -0.07 0.27 1.00 -0.75 4.34 4.78 1o88A1 ALA 260 HB3 -0.08 0.00 -0.21 -0.04 1.41 1.07 1o88A1 ILE 261 H -0.16 0.47 0.04 -0.55 8.25 8.06 1o88A1 ILE 261 HA -0.38 0.14 0.78 -0.75 4.18 3.97 1o88A1 ILE 261 HB -0.13 0.03 -0.27 -0.04 1.89 1.48 1o88A1 ILE 261 HG12 -0.14 -0.08 -0.17 -0.04 1.49 1.07 1o88A1 ILE 261 HG13 -0.11 0.04 -0.16 -0.04 1.21 0.94 1o88A1 ILE 261 HG23 -0.14 -0.02 -0.22 -0.04 0.93 0.52 1o88A1 ILE 261 HD13 -0.06 0.02 -0.08 -0.04 0.88 0.72 1o88A1 ASN 262 H -0.73 0.59 0.29 -0.55 8.53 8.14 1o88A1 ASN 262 HA -0.77 -0.04 0.33 -0.75 4.76 3.52 1o88A1 ASN 262 HB2 -0.15 0.24 -0.01 -0.04 2.88 2.92 1o88A1 ASN 262 HB3 -0.06 -0.10 0.09 -0.04 2.79 2.69 1o88A1 ASN 262 HD21 -0.06 -0.07 -0.05 -0.04 7.03 6.80 1o88A1 ASN 262 HD22 -0.08 0.37 -0.04 -0.04 7.74 7.96 1o88A1 PRO 263 HA -0.28 0.06 0.28 -0.51 4.44 3.98 1o88A1 PRO 263 HB2 -0.74 0.01 -0.12 -0.04 2.28 1.40 1o88A1 PRO 263 HB3 -0.33 0.04 -0.10 -0.04 2.02 1.59 1o88A1 PRO 263 HG2 -0.55 -0.02 -0.06 -0.04 2.03 1.37 1o88A1 PRO 263 HG3 -0.71 0.06 -0.11 -0.04 2.03 1.24 1o88A1 PRO 263 HD2 -2.11 0.06 0.02 -0.04 3.68 1.60 1o88A1 PRO 263 HD3 -0.84 0.23 -0.46 -0.04 3.65 2.54 1o88A1 VAL 264 H -0.13 0.14 -0.29 -0.55 8.24 7.41 1o88A1 VAL 264 HA -0.37 0.27 0.82 -0.75 4.13 4.10 1o88A1 VAL 264 HB -0.56 -0.11 0.06 -0.04 2.12 1.47 1o88A1 VAL 264 HG13 -1.72 0.01 -0.16 -0.04 0.97 -0.93 1o88A1 VAL 264 HG23 -0.47 -0.00 -0.21 -0.04 0.95 0.22 1o88A1 THR 265 H -0.21 0.75 0.30 -0.55 8.28 8.57 1o88A1 THR 265 HA 0.08 0.15 0.80 -0.75 4.39 4.66 1o88A1 THR 265 HB 0.13 -0.04 -0.27 -0.04 4.32 4.10 1o88A1 THR 265 HG23 -0.07 0.01 -0.19 -0.04 1.22 0.93 1o88A1 SER 266 H 0.20 0.45 0.18 -0.55 8.46 8.74 1o88A1 SER 266 HA 0.19 0.08 0.59 -0.75 4.49 4.60 1o88A1 SER 266 HB2 0.40 0.12 0.07 -0.04 3.95 4.50 1o88A1 SER 266 HB3 0.19 -0.10 0.28 -0.04 3.93 4.27 1o88A1 ARG 267 H -0.03 0.31 0.08 -0.55 8.46 8.28 1o88A1 ARG 267 HA 0.13 0.19 0.86 -0.75 4.34 4.76 1o88A1 ARG 267 HB2 -0.33 -0.03 0.02 -0.04 1.90 1.53 1o88A1 ARG 267 HB3 -0.09 0.03 -0.16 -0.04 1.80 1.54 1o88A1 ARG 267 HG2 -0.33 -0.08 -0.15 -0.04 1.67 1.07 1o88A1 ARG 267 HG3 -1.39 0.05 -0.27 -0.04 1.67 0.01 1o88A1 ARG 267 HD2 -0.43 0.05 -0.15 -0.04 3.22 2.65 1o88A1 ARG 267 HD3 -0.62 0.01 -0.15 -0.04 3.22 2.42 1o88A1 TYR 268 H 0.12 0.20 0.08 -0.55 8.29 8.14 1o88A1 TYR 268 HA 0.07 0.02 0.31 -0.75 4.56 4.21 1o88A1 TYR 268 HB2 0.06 0.21 0.35 -0.04 3.06 3.64 1o88A1 TYR 268 HB3 0.04 0.02 0.13 -0.04 2.98 3.12 1o88A1 TYR 268 HD2 0.04 -0.00 -0.04 -0.04 7.15 7.11 1o88A1 TYR 268 HE2 -0.00 0.00 -0.08 -0.04 6.85 6.73 1o88A1 ASP 269 H 0.16 0.00 -0.30 -0.55 8.40 7.71 1o88A1 ASP 269 HA 0.08 0.24 0.86 -0.75 4.63 5.05 1o88A1 ASP 269 HB2 0.03 -0.01 0.05 -0.04 2.71 2.74 1o88A1 ASP 269 HB3 -0.01 0.04 0.00 -0.04 2.70 2.69 1o88A1 GLY 270 H 0.16 0.01 0.04 -0.55 8.43 8.09 1o88A1 GLY 270 HA2 0.20 0.32 0.33 -0.51 4.01 4.35 1o88A1 GLY 270 HA3 0.07 0.11 0.52 -0.51 4.01 4.21 1o88A1 LYS 271 H -0.19 0.13 -0.29 -0.55 8.42 7.51 1o88A1 LYS 271 HA -0.74 0.09 0.48 -0.75 4.32 3.40 1o88A1 LYS 271 HB2 -0.21 -0.06 0.09 -0.04 1.87 1.65 1o88A1 LYS 271 HB3 -0.14 0.17 -0.31 -0.04 1.79 1.46 1o88A1 LYS 271 HG2 -0.10 -0.01 -0.25 -0.04 1.46 1.06 1o88A1 LYS 271 HG3 -0.13 -0.01 -0.32 -0.04 1.46 0.96 1o88A1 LYS 271 HD2 -0.05 -0.01 -0.08 -0.04 1.69 1.50 1o88A1 LYS 271 HD3 -0.07 -0.01 -0.06 -0.04 1.68 1.49 1o88A1 LYS 271 HE2 -0.03 -0.02 -0.04 -0.04 2.99 2.85 1o88A1 LYS 271 HE3 -0.05 0.03 -0.14 -0.04 2.99 2.80 1o88A1 ASN 272 H -0.38 0.17 0.11 -0.55 8.53 7.88 1o88A1 ASN 272 HA -0.18 0.10 0.33 -0.75 4.76 4.25 1o88A1 ASN 272 HB2 -0.12 0.11 0.08 -0.04 2.88 2.91 1o88A1 ASN 272 HB3 -0.08 -0.02 0.18 -0.04 2.79 2.83 1o88A1 ASN 272 HD21 -0.07 0.03 -0.01 -0.04 7.03 6.94 1o88A1 ASN 272 HD22 -0.10 0.04 0.05 -0.04 7.74 7.69 1o88A1 PHE 273 H -0.60 0.03 -0.12 -0.55 8.34 7.10 1o88A1 PHE 273 HA 0.00 0.01 0.40 -0.75 4.62 4.28 1o88A1 PHE 273 HB2 -0.10 0.02 0.02 -0.04 3.15 3.04 1o88A1 PHE 273 HB3 -0.08 0.12 0.07 -0.04 3.06 3.12 1o88A1 PHE 273 HD2 -0.03 0.02 -0.07 -0.04 7.28 7.17 1o88A1 PHE 273 HE2 -0.02 0.06 -0.18 -0.04 7.38 7.21 1o88A1 PHE 273 HZ -0.04 0.03 -0.35 -0.04 7.32 6.92 1o88A1 GLY 274 H 0.18 0.33 0.27 -0.55 8.43 8.66 1o88A1 GLY 274 HA2 0.04 0.08 0.54 -0.51 4.01 4.15 1o88A1 GLY 274 HA3 0.11 0.02 0.13 -0.51 4.01 3.76 1o88A1 THR 275 H 0.03 0.69 0.25 -0.55 8.28 8.71 1o88A1 THR 275 HA -0.60 0.16 0.84 -0.75 4.39 4.04 1o88A1 THR 275 HB -0.20 -0.14 -0.24 -0.04 4.32 3.70 1o88A1 THR 275 HG23 -0.14 0.02 -0.20 -0.04 1.22 0.86 1o88A1 TRP 276 H -0.53 0.11 0.17 -0.55 7.97 7.17 1o88A1 TRP 276 HA 0.00 0.33 0.91 -0.75 4.62 5.10 1o88A1 TRP 276 HB2 -0.12 0.02 -0.15 -0.04 3.23 2.94 1o88A1 TRP 276 HB3 -0.05 0.07 -0.13 -0.04 3.23 3.08 1o88A1 TRP 276 HD1 -0.25 -0.03 -0.17 -0.04 7.22 6.73 1o88A1 TRP 276 HE1 -0.23 0.05 -0.00 -0.04 10.20 9.97 1o88A1 TRP 276 HE3 -0.02 0.06 -0.41 -0.04 7.59 7.18 1o88A1 TRP 276 HZ2 -0.14 -0.00 -0.53 -0.04 7.44 6.73 1o88A1 TRP 276 HZ3 -0.01 0.08 -0.38 -0.04 7.13 6.78 1o88A1 TRP 276 HH2 -0.07 0.10 -0.38 -0.04 7.19 6.80 1o88A1 VAL 277 H 0.13 0.64 0.31 -0.55 8.24 8.77 1o88A1 VAL 277 HA 0.06 0.08 0.85 -0.75 4.13 4.37 1o88A1 VAL 277 HB -0.00 -0.05 0.22 -0.04 2.12 2.25 1o88A1 VAL 277 HG13 0.03 0.01 -0.12 -0.04 0.97 0.85 1o88A1 VAL 277 HG23 0.11 0.06 -0.29 -0.04 0.95 0.79 1o88A1 LEU 278 H 0.02 0.16 0.10 -0.55 8.37 8.09 1o88A1 LEU 278 HA -0.01 0.30 1.01 -0.75 4.35 4.89 1o88A1 LEU 278 HB2 -0.21 0.01 -0.01 -0.04 1.64 1.40 1o88A1 LEU 278 HB3 -0.27 0.03 -0.01 -0.04 1.64 1.35 1o88A1 LEU 278 HG -0.06 -0.09 -0.38 -0.04 1.64 1.07 1o88A1 LEU 278 HD13 -1.22 -0.00 -0.35 -0.04 0.93 -0.68 1o88A1 LEU 278 HD23 -0.74 0.01 -0.12 -0.04 0.89 0.01 1o88A1 LYS 279 H 0.11 0.57 0.31 -0.55 8.42 8.85 1o88A1 LYS 279 HA 0.12 0.05 0.53 -0.75 4.32 4.26 1o88A1 LYS 279 HB2 0.07 -0.00 0.13 -0.04 1.87 2.03 1o88A1 LYS 279 HB3 0.06 0.14 -0.21 -0.04 1.79 1.74 1o88A1 LYS 279 HG2 0.06 -0.01 -0.13 -0.04 1.46 1.35 1o88A1 LYS 279 HG3 0.08 -0.03 -0.11 -0.04 1.46 1.36 1o88A1 LYS 279 HD2 0.04 0.01 -0.05 -0.04 1.69 1.66 1o88A1 LYS 279 HD3 0.04 0.01 -0.10 -0.04 1.68 1.58 1o88A1 LYS 279 HE2 0.03 -0.02 -0.09 -0.04 2.99 2.87 1o88A1 LYS 279 HE3 0.05 0.01 -0.06 -0.04 2.99 2.94 1o88A1 GLY 280 H 0.13 0.23 0.20 -0.55 8.43 8.44 1o88A1 GLY 280 HA2 0.10 0.09 0.41 -0.51 4.01 4.10 1o88A1 GLY 280 HA3 0.11 0.09 0.53 -0.51 4.01 4.24 1o88A1 ASN 281 H 0.24 0.09 -0.13 -0.55 8.53 8.18 1o88A1 ASN 281 HA 0.17 0.10 0.69 -0.75 4.76 4.96 1o88A1 ASN 281 HB2 0.45 0.21 0.11 -0.04 2.88 3.61 1o88A1 ASN 281 HB3 0.41 0.01 0.17 -0.04 2.79 3.34 1o88A1 ASN 281 HD21 0.25 0.38 0.13 -0.04 7.03 7.75 1o88A1 ASN 281 HD22 0.46 0.05 0.01 -0.04 7.74 8.22 1o88A1 ASN 282 H -0.09 0.46 0.36 -0.55 8.53 8.71 1o88A1 ASN 282 HA -0.18 0.05 0.46 -0.75 4.76 4.34 1o88A1 ASN 282 HB2 -1.43 0.03 0.10 -0.04 2.88 1.54 1o88A1 ASN 282 HB3 -0.80 -0.01 0.14 -0.04 2.79 2.08 1o88A1 ASN 282 HD21 -1.69 0.55 0.14 -0.04 7.03 6.00 1o88A1 ASN 282 HD22 -3.42 -0.02 -0.01 -0.04 7.74 4.25 1o88A1 ILE 283 H -0.19 0.00 -0.27 -0.55 8.25 7.25 1o88A1 ILE 283 HA -0.27 0.10 0.72 -0.75 4.18 3.97 1o88A1 ILE 283 HB -0.91 -0.04 0.02 -0.04 1.89 0.92 1o88A1 ILE 283 HG12 -0.25 0.07 -0.13 -0.04 1.49 1.14 1o88A1 ILE 283 HG13 -0.49 -0.07 -0.07 -0.04 1.21 0.54 1o88A1 ILE 283 HG23 -1.22 0.00 -0.25 -0.04 0.93 -0.58 1o88A1 ILE 283 HD13 -0.51 0.01 -0.13 -0.04 0.88 0.21 1o88A1 THR 284 H -0.17 0.02 0.19 -0.55 8.28 7.77 1o88A1 THR 284 HA 0.20 0.21 0.96 -0.75 4.39 5.01 1o88A1 THR 284 HB 0.07 0.00 0.09 -0.04 4.32 4.44 1o88A1 THR 284 HG23 0.06 0.01 -0.18 -0.04 1.22 1.06 1o88A1 LYS 285 H -0.23 0.05 0.24 -0.55 8.42 7.92 1o88A1 LYS 285 HA 0.02 0.35 0.63 -0.75 4.32 4.57 1o88A1 LYS 285 HB2 -0.07 0.01 0.13 -0.04 1.87 1.90 1o88A1 LYS 285 HB3 -0.00 0.21 -0.03 -0.04 1.79 1.92 1o88A1 LYS 285 HG2 -0.07 -0.09 -0.05 -0.04 1.46 1.21 1o88A1 LYS 285 HG3 -0.12 -0.21 -0.02 -0.04 1.46 1.07 1o88A1 LYS 285 HD2 -0.04 0.01 0.00 -0.04 1.69 1.62 1o88A1 LYS 285 HD3 -0.01 0.09 -0.04 -0.04 1.68 1.68 1o88A1 LYS 285 HE2 -0.02 0.05 -0.01 -0.04 2.99 2.97 1o88A1 LYS 285 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.93 1o88A1 PRO 286 HA -1.88 0.06 0.38 -0.51 4.44 2.49 1o88A1 PRO 286 HB2 -0.19 -0.02 0.07 -0.04 2.28 2.10 1o88A1 PRO 286 HB3 -0.23 0.09 0.13 -0.04 2.02 1.97 1o88A1 PRO 286 HG2 -0.05 0.03 0.13 -0.04 2.03 2.10 1o88A1 PRO 286 HG3 -0.07 0.14 -0.10 -0.04 2.03 1.96 1o88A1 PRO 286 HD2 -0.09 0.07 0.22 -0.04 3.68 3.85 1o88A1 PRO 286 HD3 0.01 0.35 0.12 -0.04 3.65 4.09 1o88A1 ALA 287 H -0.23 0.11 -0.40 -0.55 8.40 7.34 1o88A1 ALA 287 HA -0.12 0.09 0.40 -0.75 4.34 3.95 1o88A1 ALA 287 HB3 -0.09 0.02 0.07 -0.04 1.41 1.36 1o88A1 ASP 288 H -0.29 0.53 -0.16 -0.55 8.40 7.93 1o88A1 ASP 288 HA -0.12 0.07 0.46 -0.75 4.63 4.28 1o88A1 ASP 288 HB2 -0.22 0.06 0.14 -0.04 2.71 2.64 1o88A1 ASP 288 HB3 0.10 0.05 0.14 -0.04 2.70 2.94 1o88A1 PHE 289 H -0.28 0.47 -0.31 -0.55 8.34 7.67 1o88A1 PHE 289 HA -0.08 -0.00 0.36 -0.75 4.62 4.14 1o88A1 PHE 289 HB2 0.04 0.09 0.18 -0.04 3.15 3.42 1o88A1 PHE 289 HB3 0.05 0.20 0.12 -0.04 3.06 3.39 1o88A1 PHE 289 HD2 0.01 -0.03 -0.04 -0.04 7.28 7.18 1o88A1 PHE 289 HE2 -0.30 0.08 -0.03 -0.04 7.38 7.09 1o88A1 PHE 289 HZ 0.42 0.08 -0.13 -0.04 7.32 7.65 1o88A1 SER 290 H 0.05 0.27 -0.13 -0.55 8.46 8.11 1o88A1 SER 290 HA 0.03 0.05 0.36 -0.75 4.49 4.18 1o88A1 SER 290 HB2 -0.01 0.01 0.06 -0.04 3.95 3.96 1o88A1 SER 290 HB3 0.02 -0.00 0.12 -0.04 3.93 4.03 1o88A1 THR 291 H -0.12 0.12 -0.22 -0.55 8.28 7.51 1o88A1 THR 291 HA -0.21 0.04 0.38 -0.75 4.39 3.85 1o88A1 THR 291 HB -0.64 0.11 0.17 -0.04 4.32 3.91 1o88A1 THR 291 HG23 -0.63 -0.00 -0.00 -0.04 1.22 0.54 1o88A1 TYR 292 H -0.08 0.43 -0.16 -0.55 8.29 7.93 1o88A1 TYR 292 HA 0.01 0.22 0.92 -0.75 4.56 4.95 1o88A1 TYR 292 HB2 -0.15 -0.03 0.03 -0.04 3.06 2.87 1o88A1 TYR 292 HB3 -0.12 0.06 0.29 -0.04 2.98 3.17 1o88A1 TYR 292 HD2 -0.09 0.04 -0.02 -0.04 7.15 7.04 1o88A1 TYR 292 HE2 -0.07 0.00 -0.01 -0.04 6.85 6.73 1o88A1 SER 293 H 0.00 0.35 -0.33 -0.55 8.46 7.94 1o88A1 SER 293 HA -0.00 0.07 0.34 -0.75 4.49 4.15 1o88A1 SER 293 HB2 0.03 -0.11 0.26 -0.04 3.95 4.08 1o88A1 SER 293 HB3 -0.00 -0.01 0.13 -0.04 3.93 4.00 1o88A1 ILE 294 H -0.03 0.57 0.08 -0.55 8.25 8.33 1o88A1 ILE 294 HA -0.31 0.25 0.92 -0.75 4.18 4.28 1o88A1 ILE 294 HB -0.24 -0.11 0.15 -0.04 1.89 1.64 1o88A1 ILE 294 HG12 -0.03 0.03 -0.23 -0.04 1.49 1.21 1o88A1 ILE 294 HG13 -0.27 -0.07 -0.13 -0.04 1.21 0.70 1o88A1 ILE 294 HG23 -1.05 -0.01 -0.17 -0.04 0.93 -0.34 1o88A1 ILE 294 HD13 -0.17 0.02 -0.29 -0.04 0.88 0.40 1o88A1 THR 295 H -0.42 0.59 0.27 -0.55 8.28 8.17 1o88A1 THR 295 HA -0.17 0.13 0.80 -0.75 4.39 4.39 1o88A1 THR 295 HB -0.19 0.04 -0.02 -0.04 4.32 4.10 1o88A1 THR 295 HG23 -0.08 -0.02 -0.15 -0.04 1.22 0.94 1o88A1 TRP 296 H 0.07 0.28 0.20 -0.55 7.97 7.96 1o88A1 TRP 296 HA -0.13 0.04 0.95 -0.75 4.62 4.72 1o88A1 TRP 296 HB2 -0.06 0.02 0.06 -0.04 3.23 3.21 1o88A1 TRP 296 HB3 -0.07 0.04 0.02 -0.04 3.23 3.18 1o88A1 TRP 296 HD1 -0.18 0.06 -0.11 -0.04 7.22 6.95 1o88A1 TRP 296 HE1 -1.99 0.05 -0.13 -0.04 10.20 8.09 1o88A1 TRP 296 HE3 -0.12 0.07 0.10 -0.04 7.59 7.61 1o88A1 TRP 296 HZ2 -0.28 0.09 -0.20 -0.04 7.44 7.01 1o88A1 TRP 296 HZ3 -0.18 0.22 0.01 -0.04 7.13 7.15 1o88A1 TRP 296 HH2 -0.16 0.04 -0.01 -0.04 7.19 7.02 1o88A1 THR 297 H 0.11 0.21 0.19 -0.55 8.28 8.23 1o88A1 THR 297 HA 0.03 0.19 0.84 -0.75 4.39 4.70 1o88A1 THR 297 HB -0.03 -0.02 0.15 -0.04 4.32 4.38 1o88A1 THR 297 HG23 -0.03 0.01 -0.23 -0.04 1.22 0.93 1o88A1 ALA 298 H -0.06 0.13 0.12 -0.55 8.40 8.04 1o88A1 ALA 298 HA -0.82 0.14 0.79 -0.75 4.34 3.70 1o88A1 ALA 298 HB3 0.03 0.02 0.05 -0.04 1.41 1.48 1o88A1 ASP 299 H -0.58 0.28 0.17 -0.55 8.40 7.72 1o88A1 ASP 299 HA -0.04 0.19 0.84 -0.75 4.63 4.87 1o88A1 ASP 299 HB2 -0.21 0.02 -0.10 -0.04 2.71 2.38 1o88A1 ASP 299 HB3 0.10 0.22 0.02 -0.04 2.70 3.00 1o88A1 THR 300 H 0.08 0.14 0.12 -0.55 8.28 8.07 1o88A1 THR 300 HA 0.08 0.09 0.43 -0.75 4.39 4.24 1o88A1 THR 300 HB 0.06 0.03 0.07 -0.04 4.32 4.43 1o88A1 THR 300 HG23 0.04 0.00 0.04 -0.04 1.22 1.27 1o88A1 LYS 301 H 0.16 -0.06 -0.21 -0.55 8.42 7.75 1o88A1 LYS 301 HA 0.12 0.24 0.76 -0.75 4.32 4.68 1o88A1 LYS 301 HB2 0.16 -0.14 -0.03 -0.04 1.87 1.81 1o88A1 LYS 301 HB3 0.16 0.05 -0.14 -0.04 1.79 1.82 1o88A1 LYS 301 HG2 0.08 0.07 -0.01 -0.04 1.46 1.57 1o88A1 LYS 301 HG3 0.08 -0.03 -0.14 -0.04 1.46 1.34 1o88A1 LYS 301 HD2 0.10 -0.00 -0.46 -0.04 1.69 1.28 1o88A1 LYS 301 HD3 0.06 0.03 -0.11 -0.04 1.68 1.62 1o88A1 LYS 301 HE2 0.08 -0.06 -0.08 -0.04 2.99 2.89 1o88A1 LYS 301 HE3 0.15 -0.13 -0.13 -0.04 2.99 2.83 1o88A1 PRO 302 HA -0.00 0.03 0.46 -0.51 4.44 4.42 1o88A1 PRO 302 HB2 0.28 0.06 0.13 -0.04 2.28 2.72 1o88A1 PRO 302 HB3 0.16 0.03 0.12 -0.04 2.02 2.29 1o88A1 PRO 302 HG2 0.08 0.10 0.17 -0.04 2.03 2.33 1o88A1 PRO 302 HG3 0.06 0.04 0.13 -0.04 2.03 2.22 1o88A1 PRO 302 HD2 0.10 0.08 0.25 -0.04 3.68 4.07 1o88A1 PRO 302 HD3 0.09 0.18 0.22 -0.04 3.65 4.10 1o88A1 TYR 303 H -0.56 0.24 0.30 -0.55 8.29 7.73 1o88A1 TYR 303 HA 0.01 0.18 0.80 -0.75 4.56 4.80 1o88A1 TYR 303 HB2 -0.04 -0.00 0.08 -0.04 3.06 3.06 1o88A1 TYR 303 HB3 0.01 -0.03 -0.04 -0.04 2.98 2.88 1o88A1 TYR 303 HD2 -0.01 0.22 -0.18 -0.04 7.15 7.14 1o88A1 TYR 303 HE2 -0.02 0.07 0.01 -0.04 6.85 6.88 1o88A1 VAL 304 H -0.02 0.52 0.30 -0.55 8.24 8.49 1o88A1 VAL 304 HA -0.27 0.15 0.92 -0.75 4.13 4.17 1o88A1 VAL 304 HB -0.23 -0.02 0.15 -0.04 2.12 1.99 1o88A1 VAL 304 HG13 -0.14 0.01 -0.06 -0.04 0.97 0.74 1o88A1 VAL 304 HG23 -1.01 0.00 -0.13 -0.04 0.95 -0.22 1o88A1 ASN 305 H 0.01 0.17 0.20 -0.55 8.53 8.36 1o88A1 ASN 305 HA 0.14 0.22 1.00 -0.75 4.76 5.36 1o88A1 ASN 305 HB2 -0.21 -0.02 0.11 -0.04 2.88 2.71 1o88A1 ASN 305 HB3 -0.90 -0.03 0.10 -0.04 2.79 1.91 1o88A1 ASN 305 HD21 0.11 0.44 0.10 -0.04 7.03 7.65 1o88A1 ASN 305 HD22 0.12 -0.07 -0.01 -0.04 7.74 7.74 1o88A1 ALA 306 H -0.30 0.47 0.17 -0.55 8.40 8.20 1o88A1 ALA 306 HA 0.17 0.18 0.74 -0.75 4.34 4.68 1o88A1 ALA 306 HB3 -0.44 0.02 0.09 -0.04 1.41 1.04 1o88A1 ASP 307 H -0.69 0.20 -0.61 -0.55 8.40 6.76 1o88A1 ASP 307 HA -0.63 0.13 0.40 -0.75 4.63 3.77 1o88A1 ASP 307 HB2 -0.38 0.06 0.05 -0.04 2.71 2.40 1o88A1 ASP 307 HB3 -1.65 -0.01 0.03 -0.04 2.70 1.03 1o88A1 SER 308 H -0.02 0.08 -0.34 -0.55 8.46 7.63 1o88A1 SER 308 HA 0.05 0.15 0.65 -0.75 4.49 4.58 1o88A1 SER 308 HB2 0.03 -0.03 -0.02 -0.04 3.95 3.89 1o88A1 SER 308 HB3 0.02 0.05 0.05 -0.04 3.93 4.00 1o88A1 TRP 309 H 0.25 0.13 -0.48 -0.55 7.97 7.33 1o88A1 TRP 309 HA 0.12 0.06 0.26 -0.75 4.62 4.30 1o88A1 TRP 309 HB2 0.22 -0.01 -0.30 -0.04 3.23 3.10 1o88A1 TRP 309 HB3 0.01 0.07 -0.01 -0.04 3.23 3.26 1o88A1 TRP 309 HD1 0.03 0.16 -0.25 -0.04 7.22 7.13 1o88A1 TRP 309 HE1 0.04 0.10 -0.10 -0.04 10.20 10.20 1o88A1 TRP 309 HE3 0.34 0.24 -0.03 -0.04 7.59 8.11 1o88A1 TRP 309 HZ2 -0.03 -0.05 -0.06 -0.04 7.44 7.26 1o88A1 TRP 309 HZ3 -0.18 -0.07 -0.10 -0.04 7.13 6.74 1o88A1 TRP 309 HH2 -0.99 -0.01 -0.12 -0.04 7.19 6.03 1o88A1 THR 310 H 0.07 0.04 -0.11 -0.55 8.28 7.73 1o88A1 THR 310 HA 0.01 0.24 0.92 -0.75 4.39 4.81 1o88A1 THR 310 HB 0.00 0.07 0.04 -0.04 4.32 4.39 1o88A1 THR 310 HG23 0.05 0.05 -0.16 -0.04 1.22 1.12 1o88A1 SER 311 H -0.00 0.15 0.20 -0.55 8.46 8.26 1o88A1 SER 311 HA 0.07 0.11 0.64 -0.75 4.49 4.56 1o88A1 SER 311 HB2 -0.01 0.02 0.25 -0.04 3.95 4.17 1o88A1 SER 311 HB3 -0.01 0.13 0.26 -0.04 3.93 4.28 1o88A1 THR 312 H -0.36 0.34 0.39 -0.55 8.28 8.10 1o88A1 THR 312 HA -0.22 0.20 0.88 -0.75 4.39 4.49 1o88A1 THR 312 HB -0.46 0.02 0.18 -0.04 4.32 4.02 1o88A1 THR 312 HG23 -0.54 0.03 -0.03 -0.04 1.22 0.64 1o88A1 GLY 313 H -0.12 0.24 -0.00 -0.55 8.43 8.00 1o88A1 GLY 313 HA2 -0.08 0.14 0.47 -0.51 4.01 4.03 1o88A1 GLY 313 HA3 -0.08 0.01 0.32 -0.51 4.01 3.75 1o88A1 THR 314 H 0.01 0.17 0.09 -0.55 8.28 8.00 1o88A1 THR 314 HA 0.05 0.19 0.79 -0.75 4.39 4.68 1o88A1 THR 314 HB 0.02 -0.01 0.06 -0.04 4.32 4.35 1o88A1 THR 314 HG23 -0.00 0.00 -0.17 -0.04 1.22 1.00 1o88A1 PHE 315 H 0.12 0.28 0.08 -0.55 8.34 8.27 1o88A1 PHE 315 HA 0.02 0.14 0.51 -0.75 4.62 4.54 1o88A1 PHE 315 HB2 0.02 -0.02 -0.30 -0.04 3.15 2.81 1o88A1 PHE 315 HB3 -0.01 -0.01 -0.02 -0.04 3.06 2.98 1o88A1 PHE 315 HD2 0.00 0.09 -0.20 -0.04 7.28 7.13 1o88A1 PHE 315 HE2 0.07 0.05 -0.13 -0.04 7.38 7.33 1o88A1 PHE 315 HZ 0.24 -0.08 -0.20 -0.04 7.32 7.24 1o88A1 PRO 316 HA -0.08 0.02 0.39 -0.51 4.44 4.27 1o88A1 PRO 316 HB2 -0.22 0.07 -0.10 -0.04 2.28 1.99 1o88A1 PRO 316 HB3 -0.12 0.01 0.08 -0.04 2.02 1.95 1o88A1 PRO 316 HG2 -0.31 0.05 0.01 -0.04 2.03 1.74 1o88A1 PRO 316 HG3 -0.19 0.03 0.01 -0.04 2.03 1.83 1o88A1 PRO 316 HD2 -1.44 0.11 0.09 -0.04 3.68 2.39 1o88A1 PRO 316 HD3 -0.45 0.14 0.06 -0.04 3.65 3.36 1o88A1 THR 317 H -0.02 0.07 0.10 -0.55 8.28 7.88 1o88A1 THR 317 HA 0.03 0.07 0.47 -0.75 4.39 4.20 1o88A1 THR 317 HB -0.01 0.09 -0.01 -0.04 4.32 4.36 1o88A1 THR 317 HG23 -0.00 -0.01 0.04 -0.04 1.22 1.21 1o88A1 VAL 318 H -0.01 0.11 0.11 -0.55 8.24 7.90 1o88A1 VAL 318 HA -0.09 -0.02 0.42 -0.75 4.13 3.69 1o88A1 VAL 318 HB -0.13 0.03 0.10 -0.04 2.12 2.08 1o88A1 VAL 318 HG13 -1.16 0.01 -0.21 -0.04 0.97 -0.43 1o88A1 VAL 318 HG23 -0.31 0.01 0.00 -0.04 0.95 0.61 1o88A1 ALA 319 H -0.03 0.08 0.14 -0.55 8.40 8.04 1o88A1 ALA 319 HA 0.00 0.07 0.34 -0.75 4.34 4.00 1o88A1 ALA 319 HB3 0.15 -0.01 0.07 -0.04 1.41 1.57 1o88A1 TYR 320 H -0.26 -0.04 -0.21 -0.55 8.29 7.22 1o88A1 TYR 320 HA 0.01 0.13 0.45 -0.75 4.56 4.40 1o88A1 TYR 320 HB2 -0.02 -0.02 -0.06 -0.04 3.06 2.92 1o88A1 TYR 320 HB3 -0.06 0.07 -0.09 -0.04 2.98 2.87 1o88A1 TYR 320 HD2 -0.17 0.06 -0.44 -0.04 7.15 6.56 1o88A1 TYR 320 HE2 -1.25 0.04 -0.17 -0.04 6.85 5.43 1o88A1 ASN 321 H 0.21 0.10 0.09 -0.55 8.53 8.38 1o88A1 ASN 321 HA 0.09 0.16 0.59 -0.75 4.76 4.84 1o88A1 ASN 321 HB2 0.07 -0.01 0.08 -0.04 2.88 2.98 1o88A1 ASN 321 HB3 0.08 -0.03 0.03 -0.04 2.79 2.83 1o88A1 ASN 321 HD21 0.00 -0.00 -0.07 -0.04 7.03 6.93 1o88A1 ASN 321 HD22 0.03 -0.03 -0.14 -0.04 7.74 7.56 1o88A1 TYR 322 H -0.04 0.38 0.21 -0.55 8.29 8.29 1o88A1 TYR 322 HA 0.04 0.07 0.42 -0.75 4.56 4.34 1o88A1 TYR 322 HB2 -0.02 -0.00 0.03 -0.04 3.06 3.02 1o88A1 TYR 322 HB3 0.19 0.08 -0.37 -0.04 2.98 2.83 1o88A1 TYR 322 HD2 -0.55 0.03 -0.27 -0.04 7.15 6.32 1o88A1 TYR 322 HE2 -0.33 0.01 -0.08 -0.04 6.85 6.41 1o88A1 SER 323 H 0.08 0.24 0.01 -0.55 8.46 8.25 1o88A1 SER 323 HA -0.33 0.18 0.72 -0.75 4.49 4.30 1o88A1 SER 323 HB2 -0.06 0.04 0.03 -0.04 3.95 3.92 1o88A1 SER 323 HB3 -0.11 0.04 -0.11 -0.04 3.93 3.72 1o88A1 PRO 324 HA 0.24 0.10 0.70 -0.51 4.44 4.96 1o88A1 PRO 324 HB2 0.15 0.20 0.06 -0.04 2.28 2.66 1o88A1 PRO 324 HB3 0.24 -0.02 0.06 -0.04 2.02 2.26 1o88A1 PRO 324 HG2 0.02 0.02 0.04 -0.04 2.03 2.07 1o88A1 PRO 324 HG3 0.08 0.02 0.00 -0.04 2.03 2.08 1o88A1 PRO 324 HD2 -0.22 0.10 0.18 -0.04 3.68 3.70 1o88A1 PRO 324 HD3 -0.40 0.12 -0.04 -0.04 3.65 3.29 1o88A1 VAL 325 H 0.16 0.12 0.15 -0.55 8.24 8.12 1o88A1 VAL 325 HA 0.06 0.11 0.66 -0.75 4.13 4.20 1o88A1 VAL 325 HB 0.04 -0.07 0.07 -0.04 2.12 2.11 1o88A1 VAL 325 HG13 0.07 0.02 -0.27 -0.04 0.97 0.75 1o88A1 VAL 325 HG23 0.08 0.06 -0.13 -0.04 0.95 0.92 1o88A1 SER 326 H 0.05 0.10 0.13 -0.55 8.46 8.19 1o88A1 SER 326 HA 0.08 0.19 0.56 -0.75 4.49 4.57 1o88A1 SER 326 HB2 0.09 -0.02 0.16 -0.04 3.95 4.14 1o88A1 SER 326 HB3 0.06 0.11 0.14 -0.04 3.93 4.20 1o88A1 ALA 327 H 0.13 0.24 0.17 -0.55 8.40 8.39 1o88A1 ALA 327 HA 0.17 0.20 0.22 -0.75 4.34 4.17 1o88A1 ALA 327 HB3 0.21 0.04 -0.03 -0.04 1.41 1.58 1o88A1 GLN 328 H 0.20 0.09 -0.14 -0.55 8.47 8.07 1o88A1 GLN 328 HA 0.15 0.10 0.37 -0.75 4.36 4.22 1o88A1 GLN 328 HB2 0.22 0.01 0.08 -0.04 2.15 2.42 1o88A1 GLN 328 HB3 0.10 -0.02 0.03 -0.04 2.02 2.08 1o88A1 GLN 328 HG2 0.07 0.04 -0.03 -0.04 2.40 2.43 1o88A1 GLN 328 HG3 -0.01 0.04 -0.20 -0.04 2.39 2.19 1o88A1 GLN 328 HE21 -0.10 0.03 -0.01 -0.04 6.97 6.85 1o88A1 GLN 328 HE22 -0.11 0.03 -0.01 -0.04 7.69 7.56 1o88A1 CYS 329 H 0.05 0.04 -0.35 -0.55 8.50 7.69 1o88A1 CYS 329 HA -0.04 0.14 0.42 -0.75 4.58 4.35 1o88A1 CYS 329 HB2 0.01 -0.03 0.08 -0.04 2.97 2.99 1o88A1 CYS 329 HB3 0.02 0.07 0.00 -0.04 2.97 3.02 1o88A1 VAL 330 H 0.01 0.35 -0.34 -0.55 8.24 7.70 1o88A1 VAL 330 HA -0.06 0.04 0.51 -0.75 4.13 3.86 1o88A1 VAL 330 HB -0.07 0.06 -0.01 -0.04 2.12 2.05 1o88A1 VAL 330 HG13 0.01 0.04 0.01 -0.04 0.97 0.99 1o88A1 VAL 330 HG23 0.01 0.07 -0.17 -0.04 0.95 0.82 1o88A1 LYS 331 H -0.22 0.38 -0.16 -0.55 8.42 7.86 1o88A1 LYS 331 HA -0.56 0.02 0.30 -0.75 4.32 3.32 1o88A1 LYS 331 HB2 -1.93 -0.07 0.08 -0.04 1.87 -0.10 1o88A1 LYS 331 HB3 -0.94 0.10 0.17 -0.04 1.79 1.07 1o88A1 LYS 331 HG2 -1.91 -0.06 -0.04 -0.04 1.46 -0.60 1o88A1 LYS 331 HG3 -0.73 0.05 -0.26 -0.04 1.46 0.48 1o88A1 LYS 331 HD2 -0.69 0.05 0.07 -0.04 1.69 1.08 1o88A1 LYS 331 HD3 -1.54 -0.05 -0.05 -0.04 1.68 -0.00 1o88A1 LYS 331 HE2 -0.32 0.03 -0.05 -0.04 2.99 2.62 1o88A1 LYS 331 HE3 -0.22 -0.01 -0.04 -0.04 2.99 2.68 1o88A1 ASP 332 H -0.24 0.43 -0.16 -0.55 8.40 7.88 1o88A1 ASP 332 HA -0.20 0.03 0.44 -0.75 4.63 4.14 1o88A1 ASP 332 HB2 -0.09 -0.01 0.15 -0.04 2.71 2.72 1o88A1 ASP 332 HB3 -0.08 0.02 -0.02 -0.04 2.70 2.58 1o88A1 LYS 333 H -0.10 0.55 -0.04 -0.55 8.42 8.28 1o88A1 LYS 333 HA -0.00 0.19 0.88 -0.75 4.32 4.64 1o88A1 LYS 333 HB2 -0.03 0.18 0.12 -0.04 1.87 2.10 1o88A1 LYS 333 HB3 0.03 -0.10 -0.13 -0.04 1.79 1.56 1o88A1 LYS 333 HG2 0.06 0.12 -0.05 -0.04 1.46 1.55 1o88A1 LYS 333 HG3 0.17 -0.06 0.01 -0.04 1.46 1.54 1o88A1 LYS 333 HD2 -0.01 -0.02 -0.44 -0.04 1.69 1.19 1o88A1 LYS 333 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.55 1o88A1 LYS 333 HE2 0.03 0.32 0.07 -0.04 2.99 3.36 1o88A1 LYS 333 HE3 0.03 -0.09 -0.01 -0.04 2.99 2.89 1o88A1 LEU 334 H -0.11 0.49 0.07 -0.55 8.37 8.27 1o88A1 LEU 334 HA 0.07 -0.05 0.34 -0.75 4.35 3.95 1o88A1 LEU 334 HB2 -0.11 -0.06 0.19 -0.04 1.64 1.62 1o88A1 LEU 334 HB3 -0.27 0.09 0.07 -0.04 1.64 1.48 1o88A1 LEU 334 HG -0.09 -0.06 -0.21 -0.04 1.64 1.24 1o88A1 LEU 334 HD13 0.03 0.02 0.09 -0.04 0.93 1.03 1o88A1 LEU 334 HD23 -0.15 0.01 -0.27 -0.04 0.89 0.44 1o88A1 PRO 335 HA -0.27 0.01 0.34 -0.51 4.44 4.02 1o88A1 PRO 335 HB2 -0.19 0.06 -0.06 -0.04 2.28 2.05 1o88A1 PRO 335 HB3 -0.25 -0.03 0.07 -0.04 2.02 1.77 1o88A1 PRO 335 HG2 -0.37 0.08 -0.01 -0.04 2.03 1.69 1o88A1 PRO 335 HG3 -0.99 -0.04 0.01 -0.04 2.03 0.96 1o88A1 PRO 335 HD2 -0.21 0.21 -0.40 -0.04 3.68 3.24 1o88A1 PRO 335 HD3 -0.38 0.16 -0.00 -0.04 3.65 3.39 1o88A1 GLY 336 H 0.02 0.46 -0.57 -0.55 8.43 7.80 1o88A1 GLY 336 HA2 -0.11 0.11 0.70 -0.51 4.01 4.19 1o88A1 GLY 336 HA3 -0.14 -0.01 0.28 -0.51 4.01 3.64 1o88A1 TYR 337 H 0.21 0.57 0.08 -0.55 8.29 8.60 1o88A1 TYR 337 HA 0.06 0.15 0.87 -0.75 4.56 4.89 1o88A1 TYR 337 HB2 0.18 0.00 0.04 -0.04 3.06 3.24 1o88A1 TYR 337 HB3 0.19 0.06 -0.05 -0.04 2.98 3.14 1o88A1 TYR 337 HD2 -0.00 0.09 -0.43 -0.04 7.15 6.77 1o88A1 TYR 337 HE2 -0.01 0.03 -0.12 -0.04 6.85 6.71 1o88A1 ALA 338 H 0.14 0.26 0.08 -0.55 8.40 8.34 1o88A1 ALA 338 HA 0.15 0.13 0.65 -0.75 4.34 4.52 1o88A1 ALA 338 HB3 0.07 -0.00 -0.14 -0.04 1.41 1.30 1o88A1 GLY 339 H 0.10 0.54 0.24 -0.55 8.43 8.77 1o88A1 GLY 339 HA2 0.14 -0.00 0.09 -0.51 4.01 3.73 1o88A1 GLY 339 HA3 0.14 0.19 0.73 -0.51 4.01 4.56 1o88A1 VAL 340 H 0.09 0.09 0.03 -0.55 8.24 7.89 1o88A1 VAL 340 HA 0.03 0.16 0.74 -0.75 4.13 4.31 1o88A1 VAL 340 HB 0.01 0.00 0.04 -0.04 2.12 2.14 1o88A1 VAL 340 HG13 0.04 -0.02 -0.30 -0.04 0.97 0.65 1o88A1 VAL 340 HG23 0.03 0.01 -0.08 -0.04 0.95 0.87 1o88A1 GLY 341 H -0.03 0.13 0.20 -0.55 8.43 8.19 1o88A1 GLY 341 HA2 -0.04 -0.04 0.40 -0.51 4.01 3.81 1o88A1 GLY 341 HA3 -0.03 0.13 0.47 -0.51 4.01 4.06 1o88A1 LYS 342 H -0.08 0.08 -0.24 -0.55 8.42 7.63 1o88A1 LYS 342 HA -0.11 0.27 0.77 -0.75 4.32 4.50 1o88A1 LYS 342 HB2 -0.07 -0.02 -0.10 -0.04 1.87 1.63 1o88A1 LYS 342 HB3 -0.11 0.07 0.12 -0.04 1.79 1.83 1o88A1 LYS 342 HG2 0.02 -0.05 -0.75 -0.04 1.46 0.64 1o88A1 LYS 342 HG3 0.05 0.04 -0.72 -0.04 1.46 0.78 1o88A1 LYS 342 HD2 -0.12 0.10 -0.06 -0.04 1.69 1.57 1o88A1 LYS 342 HD3 -0.06 -0.03 -0.46 -0.04 1.68 1.09 1o88A1 LYS 342 HE2 -0.06 -0.04 -0.38 -0.04 2.99 2.47 1o88A1 LYS 342 HE3 -0.08 -0.11 -0.05 -0.04 2.99 2.70 1o88A1 ASN 343 H -0.12 -0.03 -0.15 -0.55 8.53 7.69 1o88A1 ASN 343 HA -0.13 -0.01 0.28 -0.75 4.76 4.15 1o88A1 ASN 343 HB2 -0.11 0.14 -0.34 -0.04 2.88 2.54 1o88A1 ASN 343 HB3 -0.10 0.02 0.19 -0.04 2.79 2.87 1o88A1 ASN 343 HD21 -0.05 -0.02 0.01 -0.04 7.03 6.92 1o88A1 ASN 343 HD22 -0.06 0.02 0.03 -0.04 7.74 7.68 1o88A1 LEU 344 H -0.40 -0.03 -0.25 -0.55 8.37 7.15 1o88A1 LEU 344 HA -1.46 0.06 0.24 -0.75 4.35 2.44 1o88A1 LEU 344 HB2 -0.20 0.16 0.06 -0.04 1.64 1.62 1o88A1 LEU 344 HB3 -0.28 -0.00 0.13 -0.04 1.64 1.45 1o88A1 LEU 344 HG -0.19 -0.12 -0.31 -0.04 1.64 0.98 1o88A1 LEU 344 HD13 -0.11 0.00 -0.07 -0.04 0.93 0.71 1o88A1 LEU 344 HD23 -0.23 0.00 0.01 -0.04 0.89 0.63 1o88A1 ALA 345 H -0.29 0.36 -0.37 -0.55 8.40 7.56 1o88A1 ALA 345 HA -0.07 -0.01 0.41 -0.75 4.34 3.92 1o88A1 ALA 345 HB3 -0.04 0.01 0.08 -0.04 1.41 1.42 1o88A1 THR 346 H 0.04 0.11 0.19 -0.55 8.28 8.06 1o88A1 THR 346 HA -0.46 0.22 0.93 -0.75 4.39 4.32 1o88A1 THR 346 HB 0.01 -0.00 -0.04 -0.04 4.32 4.24 1o88A1 THR 346 HG23 -0.18 0.05 -0.12 -0.04 1.22 0.93 1o88A1 LEU 347 H 0.02 0.17 0.10 -0.55 8.37 8.11 1o88A1 LEU 347 HA -0.66 0.11 0.66 -0.75 4.35 3.70 1o88A1 LEU 347 HB2 -0.55 0.07 0.01 -0.04 1.64 1.13 1o88A1 LEU 347 HB3 -0.10 -0.04 0.14 -0.04 1.64 1.59 1o88A1 LEU 347 HG -0.09 -0.08 -0.32 -0.04 1.64 1.11 1o88A1 LEU 347 HD13 -0.45 0.01 -0.12 -0.04 0.93 0.34 1o88A1 LEU 347 HD23 -0.05 0.01 -0.17 -0.04 0.89 0.64 1o88A1 THR 348 H -0.11 0.23 0.20 -0.55 8.28 8.05 1o88A1 THR 348 HA 0.03 0.24 0.87 -0.75 4.39 4.78 1o88A1 THR 348 HB 0.02 0.12 -0.08 -0.04 4.32 4.33 1o88A1 THR 348 HG23 0.01 -0.02 0.02 -0.04 1.22 1.19 1o88A1 SER 349 H 0.03 0.22 0.10 -0.55 8.46 8.26 1o88A1 SER 349 HA 0.02 0.05 0.33 -0.75 4.49 4.13 1o88A1 SER 349 HB2 0.02 0.04 0.05 -0.04 3.95 4.01 1o88A1 SER 349 HB3 0.02 0.06 0.08 -0.04 3.93 4.06 1o88A1 THR 350 H 0.01 0.01 -0.36 -0.55 8.28 7.39 1o88A1 THR 350 HA 0.01 0.07 0.34 -0.75 4.39 4.05 1o88A1 THR 350 HB 0.02 0.00 0.00 -0.04 4.32 4.30 1o88A1 THR 350 HG23 0.02 0.02 -0.05 -0.04 1.22 1.16 1o88A1 ALA 351 H 0.01 0.22 -0.22 -0.55 8.40 7.86 1o88A1 ALA 351 HA 0.04 0.10 0.48 -0.75 4.34 4.20 1o88A1 ALA 351 HB3 0.06 -0.01 0.10 -0.04 1.41 1.52 1o88A1 CYS 352 H 0.01 0.30 -0.59 -0.55 8.50 7.68 1o88A1 CYS 352 HA 0.00 -0.02 0.34 -0.75 4.58 4.14 1o88A1 CYS 352 HB2 0.01 0.18 0.13 -0.04 2.97 3.25 1o88A1 CYS 352 HB3 0.01 -0.14 0.07 -0.04 2.97 2.87