============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. PHE 5 1.000 28.856 1.389 33.313 -99.200 -91.000 PHE 8 1.000 33.525 -5.347 31.914 -99.200 -91.000 TYR 15 0.840 31.462 4.044 21.770 -99.200 -91.000 HIS 16 0.900 27.889 4.264 28.160 -99.200 -91.000 TYR 19 0.840 34.519 9.577 26.888 -99.200 -91.000 PHE 31 1.000 23.849 -8.743 35.550 -99.200 -91.000 HIS 34 0.900 28.085 -16.504 30.075 -99.200 -91.000 PHE 43 1.000 37.375 -1.255 33.717 -99.200 -91.000 PHE 50 1.000 33.947 -5.985 36.607 -99.200 -91.000 HIS 73 0.900 17.750 -9.262 23.009 -99.200 -91.000 HIS 75 0.900 19.275 -1.380 25.017 -99.200 -91.000 TYR 76 0.840 9.156 -2.459 28.135 -99.200 -91.000 PHE 95 1.000 14.195 5.494 26.928 -99.200 -91.000 HIS 101 0.900 6.920 -1.990 25.291 -99.200 -91.000 PHE 106 1.000 11.450 9.746 28.572 -99.200 -91.000 TYR 118 0.840 26.123 7.564 26.232 -99.200 -91.000 PHE 123 1.000 27.126 16.362 25.804 -99.200 -91.000 TYR 127 0.840 24.690 19.176 18.400 -99.200 -91.000 PHE 137 1.000 29.160 35.099 14.869 -99.200 -91.000 HIS 147 0.900 25.212 15.055 4.156 -99.200 -91.000 TYR 150 0.840 29.689 5.388 7.721 -99.200 -91.000 TYR 151 0.840 34.182 4.461 -2.054 -99.200 -91.000 PHE 167 1.000 15.094 8.018 9.697 -99.200 -91.000 TYR 168 0.840 14.273 2.499 13.714 -99.200 -91.000 HIS 173 0.900 23.688 8.092 17.924 -99.200 -91.000 PHE 180 1.000 17.714 24.369 14.411 -99.200 -91.000 TYR 188 0.840 9.837 10.013 7.326 -99.200 -91.000 TYR 202 0.840 20.152 8.258 0.042 -99.200 -91.000 PHE 203 1.000 19.815 8.906 7.434 -99.200 -91.000 HIS 208 0.900 9.909 20.762 5.012 -99.200 -91.000 TYR 209 0.840 12.142 22.205 13.063 -99.200 -91.000 HIS 221 0.900 26.435 2.991 4.833 -99.200 -91.000 TYR 227 0.840 27.060 15.040 0.243 -99.200 -91.000 PHE 230 1.000 26.331 19.275 12.313 -99.200 -91.000 HIS 233 0.900 23.886 28.140 3.217 -99.200 -91.000 PHE 239 1.000 30.053 26.730 11.612 -99.200 -91.000 TYR 242 0.840 33.751 20.548 3.570 -99.200 -91.000 PHE 261 1.000 39.538 11.219 23.544 -99.200 -91.000 TYR 267 0.840 39.493 18.065 8.737 -99.200 -91.000 TYR 268 0.840 40.087 25.123 14.677 -99.200 -91.000 TYR 273 0.840 29.064 37.467 10.963 -99.200 -91.000 TRP 280 1.040 29.413 40.607 2.297 -99.200 -91.000 TRP6 280 1.020 27.979 38.769 2.711 -99.200 -91.000 TYR 292 0.840 31.394 10.838 21.975 -99.200 -91.000 TYR 295 0.840 23.756 11.166 28.603 -99.200 -91.000 TYR 296 0.840 27.883 8.416 31.999 -99.200 -91.000 TYR 300 0.840 27.988 15.334 40.330 -99.200 -91.000 PHE 327 1.000 12.310 2.495 8.247 -99.200 -91.000 TYR 335 0.840 4.368 11.214 11.004 -99.200 -91.000 HIS 336 0.900 1.509 16.760 7.077 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i23B1 THR 2 HA 0.25 -0.04 0.21 -0.75 4.39 4.05 3i23B1 THR 2 HB 0.07 0.04 -0.39 -0.04 4.32 4.00 3i23B1 THR 2 HG23 0.04 -0.02 0.02 -0.04 1.22 1.21 3i23B1 VAL 3 H 0.25 0.57 0.25 -0.55 8.24 8.77 3i23B1 VAL 3 HA 0.08 0.15 0.82 -0.75 4.13 4.42 3i23B1 VAL 3 HB 0.23 -0.04 0.21 -0.04 2.12 2.47 3i23B1 VAL 3 HG13 0.07 -0.01 -0.12 -0.04 0.97 0.87 3i23B1 VAL 3 HG23 0.13 0.01 0.00 -0.04 0.95 1.05 3i23B1 LYS 4 H 0.03 0.24 0.20 -0.55 8.42 8.34 3i23B1 LYS 4 HA 0.02 0.25 0.55 -0.75 4.32 4.39 3i23B1 LYS 4 HB2 0.00 0.12 0.28 -0.04 1.87 2.24 3i23B1 LYS 4 HB3 0.00 -0.08 0.05 -0.04 1.79 1.73 3i23B1 LYS 4 HG2 0.02 0.09 0.11 -0.04 1.46 1.63 3i23B1 LYS 4 HG3 0.01 -0.01 0.04 -0.04 1.46 1.46 3i23B1 LYS 4 HD2 0.01 -0.07 -0.06 -0.04 1.69 1.53 3i23B1 LYS 4 HD3 0.02 0.02 -0.11 -0.04 1.68 1.57 3i23B1 LYS 4 HE2 0.03 -0.04 -0.21 -0.04 2.99 2.73 3i23B1 LYS 4 HE3 0.04 0.09 -0.48 -0.04 2.99 2.60 3i23B1 GLY 6 HA2 -0.02 -0.03 0.43 -0.51 4.01 3.88 3i23B1 GLY 6 HA3 -0.06 -0.06 0.30 -0.51 4.01 3.69 3i23B1 PHE 7 H 0.08 0.34 0.33 -0.55 8.34 8.54 3i23B1 PHE 7 HA -0.05 0.15 1.04 -0.75 4.62 5.00 3i23B1 PHE 7 HB2 -0.11 -0.08 0.20 -0.04 3.15 3.12 3i23B1 PHE 7 HB3 -0.02 0.16 0.04 -0.04 3.06 3.20 3i23B1 PHE 7 HD2 -0.12 -0.00 -0.14 -0.04 7.28 6.97 3i23B1 PHE 7 HE2 -0.18 -0.03 -0.11 -0.04 7.38 7.02 3i23B1 PHE 7 HZ -0.04 -0.03 -0.17 -0.04 7.32 7.04 3i23B1 ILE 8 H 0.04 1.07 0.36 -0.55 8.25 9.17 3i23B1 ILE 8 HA 0.22 0.07 0.82 -0.75 4.18 4.53 3i23B1 ILE 8 HB -0.01 -0.03 0.25 -0.04 1.89 2.05 3i23B1 ILE 8 HG12 -0.07 0.07 -0.23 -0.04 1.49 1.22 3i23B1 ILE 8 HG13 -0.10 0.02 -0.16 -0.04 1.21 0.93 3i23B1 ILE 8 HG23 0.03 -0.04 -0.06 -0.04 0.93 0.81 3i23B1 ILE 8 HD13 -0.16 0.02 -0.13 -0.04 0.88 0.57 3i23B1 GLY 9 H 0.28 0.57 0.06 -0.55 8.43 8.79 3i23B1 GLY 9 HA2 0.14 -0.07 0.42 -0.51 4.01 3.99 3i23B1 GLY 9 HA3 0.14 0.01 0.83 -0.51 4.01 4.48 3i23B1 PHE 10 H 0.16 0.07 0.06 -0.55 8.34 8.07 3i23B1 PHE 10 HA -0.08 0.20 0.65 -0.75 4.62 4.63 3i23B1 PHE 10 HB2 0.01 0.09 -0.28 -0.04 3.15 2.93 3i23B1 PHE 10 HB3 0.03 -0.08 -0.03 -0.04 3.06 2.94 3i23B1 PHE 10 HD2 -0.09 -0.05 0.01 -0.04 7.28 7.11 3i23B1 PHE 10 HE2 -0.25 0.02 -0.06 -0.04 7.38 7.05 3i23B1 PHE 10 HZ 0.25 0.18 -0.28 -0.04 7.32 7.44 3i23B1 GLY 11 H 0.03 0.07 -0.08 -0.55 8.43 7.90 3i23B1 GLY 11 HA2 -0.08 0.22 0.51 -0.51 4.01 4.15 3i23B1 GLY 11 HA3 0.00 0.01 0.39 -0.51 4.01 3.90 3i23B1 LYS 12 H 0.01 0.17 0.14 -0.55 8.42 8.18 3i23B1 LYS 12 HA -0.05 0.19 0.45 -0.75 4.32 4.16 3i23B1 LYS 12 HB2 0.06 0.09 -0.02 -0.04 1.87 1.96 3i23B1 LYS 12 HB3 0.01 0.06 0.08 -0.04 1.79 1.89 3i23B1 LYS 12 HG2 0.05 -0.17 0.17 -0.04 1.46 1.47 3i23B1 LYS 12 HG3 0.09 0.07 -0.01 -0.04 1.46 1.57 3i23B1 LYS 12 HD2 0.02 -0.02 0.05 -0.04 1.69 1.70 3i23B1 LYS 12 HD3 0.05 0.02 0.03 -0.04 1.68 1.74 3i23B1 LYS 12 HE2 0.06 0.03 -0.01 -0.04 2.99 3.03 3i23B1 LYS 12 HE3 0.03 0.02 0.00 -0.04 2.99 3.01 3i23B1 SER 13 H 0.10 0.08 -0.10 -0.55 8.46 7.99 3i23B1 SER 13 HA 0.38 0.12 0.37 -0.75 4.49 4.61 3i23B1 SER 13 HB2 0.15 0.01 0.09 -0.04 3.95 4.15 3i23B1 SER 13 HB3 0.25 0.04 -0.06 -0.04 3.93 4.12 3i23B1 ALA 14 H 0.07 0.03 -0.40 -0.55 8.40 7.55 3i23B1 ALA 14 HA 0.17 0.05 0.39 -0.75 4.34 4.20 3i23B1 ALA 14 HB3 -0.14 0.06 -0.09 -0.04 1.41 1.20 3i23B1 ASN 15 H -0.13 0.42 -0.21 -0.55 8.53 8.07 3i23B1 ASN 15 HA -0.02 0.06 0.35 -0.75 4.76 4.39 3i23B1 ASN 15 HB2 -0.13 0.01 0.04 -0.04 2.88 2.76 3i23B1 ASN 15 HB3 -0.03 0.03 0.10 -0.04 2.79 2.85 3i23B1 ASN 15 HD21 -0.23 -0.01 -0.07 -0.04 7.03 6.67 3i23B1 ASN 15 HD22 0.22 0.05 -0.02 -0.04 7.74 7.95 3i23B1 ARG 16 H 0.06 0.04 -0.92 -0.55 8.46 7.08 3i23B1 ARG 16 HA -0.09 0.29 1.08 -0.75 4.34 4.86 3i23B1 ARG 16 HB2 -0.09 0.01 -0.14 -0.04 1.90 1.64 3i23B1 ARG 16 HB3 -0.16 -0.02 0.04 -0.04 1.80 1.62 3i23B1 ARG 16 HG2 -1.11 -0.04 -0.30 -0.04 1.67 0.19 3i23B1 ARG 16 HG3 -0.25 0.05 -0.02 -0.04 1.67 1.41 3i23B1 ARG 16 HD2 -0.03 -0.05 -0.10 -0.04 3.22 3.00 3i23B1 ARG 16 HD3 -0.21 -0.06 -0.09 -0.04 3.22 2.83 3i23B1 TYR 17 H 0.19 0.49 0.20 -0.55 8.29 8.62 3i23B1 TYR 17 HA 0.33 0.21 0.88 -0.75 4.56 5.23 3i23B1 TYR 17 HB2 -0.15 0.04 0.08 -0.04 3.06 2.99 3i23B1 TYR 17 HB3 -0.02 -0.06 0.04 -0.04 2.98 2.90 3i23B1 TYR 17 HD2 0.12 0.02 0.05 -0.04 7.15 7.30 3i23B1 TYR 17 HE2 0.13 -0.04 -0.07 -0.04 6.85 6.83 3i23B1 HIS 18 H 0.26 0.19 0.14 -0.55 8.41 8.46 3i23B1 HIS 18 HA 0.28 0.19 0.86 -0.75 4.63 5.20 3i23B1 HIS 18 HB2 0.18 -0.01 0.18 -0.04 3.26 3.57 3i23B1 HIS 18 HB3 0.40 0.05 -0.05 -0.04 3.20 3.56 3i23B1 HIS 18 HD2 0.11 0.05 -0.21 -0.04 6.97 6.88 3i23B1 HIS 18 HE1 -1.64 -0.03 -0.14 -0.04 7.75 5.89 3i23B1 LEU 19 H 0.09 0.48 0.16 -0.55 8.37 8.55 3i23B1 LEU 19 HA 0.04 0.02 0.30 -0.75 4.35 3.95 3i23B1 LEU 19 HB2 -0.00 0.09 0.02 -0.04 1.64 1.71 3i23B1 LEU 19 HB3 0.12 0.04 -0.14 -0.04 1.64 1.62 3i23B1 LEU 19 HG -0.65 -0.08 -0.06 -0.04 1.64 0.81 3i23B1 LEU 19 HD13 -0.51 -0.02 -0.20 -0.04 0.93 0.16 3i23B1 LEU 19 HD23 -0.39 0.01 -0.08 -0.04 0.89 0.39 3i23B1 PRO 20 HA -0.02 0.09 0.34 -0.51 4.44 4.33 3i23B1 PRO 20 HB2 -0.27 0.01 -0.17 -0.04 2.28 1.81 3i23B1 PRO 20 HB3 -0.20 0.01 -0.05 -0.04 2.02 1.74 3i23B1 PRO 20 HG2 -0.04 0.17 -0.12 -0.04 2.03 2.00 3i23B1 PRO 20 HG3 0.00 0.07 -0.10 -0.04 2.03 1.96 3i23B1 PRO 20 HD2 0.14 -0.02 -0.74 -0.04 3.68 3.02 3i23B1 PRO 20 HD3 0.07 0.05 -0.28 -0.04 3.65 3.45 3i23B1 TYR 21 H 0.26 0.23 -0.58 -0.55 8.29 7.64 3i23B1 TYR 21 HA -0.02 0.13 0.63 -0.75 4.56 4.54 3i23B1 TYR 21 HB2 0.10 0.16 0.02 -0.04 3.06 3.29 3i23B1 TYR 21 HB3 0.08 -0.12 -0.04 -0.04 2.98 2.86 3i23B1 TYR 21 HD2 0.10 0.08 -0.13 -0.04 7.15 7.16 3i23B1 TYR 21 HE2 0.20 0.03 0.06 -0.04 6.85 7.10 3i23B1 VAL 22 H 0.09 0.39 -0.05 -0.55 8.24 8.12 3i23B1 VAL 22 HA -0.05 0.02 0.26 -0.75 4.13 3.60 3i23B1 VAL 22 HB 0.05 0.03 0.00 -0.04 2.12 2.16 3i23B1 VAL 22 HG13 -0.02 0.00 -0.07 -0.04 0.97 0.84 3i23B1 VAL 22 HG23 -0.42 0.05 -0.10 -0.04 0.95 0.44 3i23B1 ILE 24 HA -0.02 -0.09 0.23 -0.75 4.18 3.56 3i23B1 ILE 24 HB -0.02 0.04 -0.07 -0.04 1.89 1.80 3i23B1 ILE 24 HG12 -0.07 -0.10 0.08 -0.04 1.49 1.35 3i23B1 ILE 24 HG13 -0.06 0.15 0.10 -0.04 1.21 1.36 3i23B1 ILE 24 HG23 -0.04 -0.04 0.04 -0.04 0.93 0.85 3i23B1 ILE 24 HD13 -0.19 -0.06 0.00 -0.04 0.88 0.59 3i23B1 ARG 25 H 0.00 0.45 -1.08 -0.55 8.46 7.28 3i23B1 ARG 25 HA -0.02 0.06 0.91 -0.75 4.34 4.53 3i23B1 ARG 25 HB2 -0.02 0.06 0.08 -0.04 1.90 1.98 3i23B1 ARG 25 HB3 -0.05 -0.17 0.02 -0.04 1.80 1.56 3i23B1 ARG 25 HG2 0.02 0.00 -0.19 -0.04 1.67 1.46 3i23B1 ARG 25 HG3 0.04 0.45 -0.05 -0.04 1.67 2.06 3i23B1 ARG 25 HD2 0.04 -0.03 -0.14 -0.04 3.22 3.06 3i23B1 ARG 25 HD3 0.01 -0.07 -0.11 -0.04 3.22 3.01 3i23B1 GLU 26 H -0.04 0.13 0.18 -0.55 8.60 8.33 3i23B1 GLU 26 HA -0.01 0.29 0.62 -0.75 4.29 4.43 3i23B1 GLU 26 HB2 -0.03 -0.06 0.11 -0.04 2.09 2.07 3i23B1 GLU 26 HB3 -0.01 0.02 0.09 -0.04 1.99 2.04 3i23B1 GLU 26 HG2 -0.01 0.09 -0.06 -0.04 2.34 2.33 3i23B1 GLU 26 HG3 -0.01 0.01 0.01 -0.04 2.34 2.31 3i23B1 THR 27 H -0.12 0.02 -0.17 -0.55 8.28 7.46 3i23B1 THR 27 HA -0.13 0.14 0.48 -0.75 4.39 4.12 3i23B1 THR 27 HB -1.34 0.02 0.10 -0.04 4.32 3.06 3i23B1 THR 27 HG23 -0.27 -0.02 0.02 -0.04 1.22 0.91 3i23B1 LEU 28 H -0.05 0.23 -0.58 -0.55 8.37 7.42 3i23B1 LEU 28 HA 0.06 0.15 0.89 -0.75 4.35 4.70 3i23B1 LEU 28 HB2 -0.01 -0.08 -0.01 -0.04 1.64 1.49 3i23B1 LEU 28 HB3 0.01 0.07 -0.11 -0.04 1.64 1.57 3i23B1 LEU 28 HG 0.07 0.01 -0.06 -0.04 1.64 1.61 3i23B1 LEU 28 HD13 0.15 0.00 -0.12 -0.04 0.93 0.92 3i23B1 LEU 28 HD23 0.02 -0.04 -0.10 -0.04 0.89 0.72 3i23B1 GLU 29 H 0.05 0.60 0.19 -0.55 8.60 8.88 3i23B1 GLU 29 HA 0.03 0.20 0.92 -0.75 4.29 4.69 3i23B1 GLU 29 HB2 0.03 0.06 -0.33 -0.04 2.09 1.82 3i23B1 GLU 29 HB3 0.03 -0.06 -0.04 -0.04 1.99 1.88 3i23B1 GLU 29 HG2 0.02 -0.05 -0.42 -0.04 2.34 1.84 3i23B1 GLU 29 HG3 0.02 0.06 -0.09 -0.04 2.34 2.29 3i23B1 VAL 30 H 0.04 0.24 -0.01 -0.55 8.24 7.96 3i23B1 VAL 30 HA 0.04 0.12 0.64 -0.75 4.13 4.18 3i23B1 VAL 30 HB 0.03 0.00 0.07 -0.04 2.12 2.18 3i23B1 VAL 30 HG13 0.12 -0.01 -0.19 -0.04 0.97 0.85 3i23B1 VAL 30 HG23 0.12 0.02 -0.07 -0.04 0.95 0.98 3i23B1 LYS 31 H -0.00 0.25 0.27 -0.55 8.42 8.39 3i23B1 LYS 31 HA -0.01 0.19 0.64 -0.75 4.32 4.39 3i23B1 LYS 31 HB2 -0.00 0.06 0.06 -0.04 1.87 1.95 3i23B1 LYS 31 HB3 -0.02 -0.00 0.11 -0.04 1.79 1.84 3i23B1 LYS 31 HG2 -0.01 -0.04 -0.02 -0.04 1.46 1.34 3i23B1 LYS 31 HG3 -0.00 0.03 0.02 -0.04 1.46 1.47 3i23B1 LYS 31 HD2 -0.00 0.04 -0.05 -0.04 1.69 1.63 3i23B1 LYS 31 HD3 -0.01 -0.00 -0.06 -0.04 1.68 1.56 3i23B1 LYS 31 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.95 3i23B1 LYS 31 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 3i23B1 THR 32 H -0.04 0.18 0.16 -0.55 8.28 8.03 3i23B1 THR 32 HA -0.13 0.39 1.04 -0.75 4.39 4.94 3i23B1 THR 32 HB -0.03 0.01 0.03 -0.04 4.32 4.29 3i23B1 THR 32 HG23 -0.01 -0.03 -0.26 -0.04 1.22 0.87 3i23B1 ILE 33 H -0.34 0.79 0.38 -0.55 8.25 8.52 3i23B1 ILE 33 HA -0.07 0.10 0.98 -0.75 4.18 4.43 3i23B1 ILE 33 HB -1.65 -0.05 0.02 -0.04 1.89 0.17 3i23B1 ILE 33 HG12 -0.64 0.04 -0.40 -0.04 1.49 0.45 3i23B1 ILE 33 HG13 -1.17 -0.02 -0.17 -0.04 1.21 -0.20 3i23B1 ILE 33 HG23 -0.44 -0.02 -0.21 -0.04 0.93 0.23 3i23B1 ILE 33 HD13 -0.23 0.03 -0.11 -0.04 0.88 0.53 3i23B1 PHE 34 H 0.15 0.65 0.27 -0.55 8.34 8.87 3i23B1 PHE 34 HA -0.02 0.29 1.13 -0.75 4.62 5.26 3i23B1 PHE 34 HB2 -0.03 0.04 -0.11 -0.04 3.15 3.01 3i23B1 PHE 34 HB3 -0.01 0.16 0.23 -0.04 3.06 3.40 3i23B1 PHE 34 HD2 -0.00 -0.05 -0.38 -0.04 7.28 6.81 3i23B1 PHE 34 HE2 -0.01 -0.05 -0.56 -0.04 7.38 6.73 3i23B1 PHE 34 HZ -0.02 0.03 -0.14 -0.04 7.32 7.15 3i23B1 ASP 35 H -0.83 0.81 0.32 -0.55 8.40 8.16 3i23B1 ASP 35 HA -0.57 -0.03 0.43 -0.75 4.63 3.70 3i23B1 ASP 35 HB2 0.03 0.14 -0.39 -0.04 2.71 2.45 3i23B1 ASP 35 HB3 -0.04 -0.01 -0.23 -0.04 2.70 2.38 3i23B1 LEU 36 H -0.30 0.12 0.11 -0.55 8.37 7.74 3i23B1 LEU 36 HA -0.31 0.13 0.53 -0.75 4.35 3.95 3i23B1 LEU 36 HB2 -0.17 -0.07 0.15 -0.04 1.64 1.52 3i23B1 LEU 36 HB3 -0.52 0.07 0.00 -0.04 1.64 1.15 3i23B1 LEU 36 HG -0.07 0.07 0.08 -0.04 1.64 1.67 3i23B1 LEU 36 HD13 0.05 -0.00 -0.01 -0.04 0.93 0.92 3i23B1 LEU 36 HD23 0.02 0.00 0.03 -0.04 0.89 0.91 3i23B1 HIS 37 H -0.07 0.03 -0.20 -0.55 8.41 7.63 3i23B1 HIS 37 HA -0.02 0.22 0.86 -0.75 4.63 4.93 3i23B1 HIS 37 HB2 0.00 -0.07 0.14 -0.04 3.26 3.30 3i23B1 HIS 37 HB3 0.00 0.07 0.09 -0.04 3.20 3.32 3i23B1 HIS 37 HD2 0.01 -0.04 -0.04 -0.04 6.97 6.85 3i23B1 HIS 37 HE1 0.00 0.01 -0.01 -0.04 7.75 7.71 3i23B1 VAL 38 H -0.00 0.21 -0.18 -0.55 8.24 7.72 3i23B1 VAL 38 HA 0.16 0.05 0.30 -0.75 4.13 3.88 3i23B1 VAL 38 HB -0.04 0.01 -0.08 -0.04 2.12 1.96 3i23B1 VAL 38 HG13 -0.24 0.00 -0.19 -0.04 0.97 0.49 3i23B1 VAL 38 HG23 0.00 0.04 -0.11 -0.04 0.95 0.84 3i23B1 ASN 39 H 0.23 0.23 0.05 -0.55 8.53 8.50 3i23B1 ASN 39 HA 0.05 0.20 0.89 -0.75 4.76 5.14 3i23B1 ASN 39 HB2 0.08 0.13 0.02 -0.04 2.88 3.08 3i23B1 ASN 39 HB3 0.25 0.05 0.18 -0.04 2.79 3.23 3i23B1 ASN 39 HD21 0.01 0.04 0.01 -0.04 7.03 7.06 3i23B1 ASN 39 HD22 0.02 0.08 0.02 -0.04 7.74 7.81 3i23B1 GLU 40 H -0.02 0.27 0.04 -0.55 8.60 8.35 3i23B1 GLU 40 HA -0.14 0.10 0.38 -0.75 4.29 3.87 3i23B1 GLU 40 HB2 -0.03 -0.00 0.11 -0.04 2.09 2.13 3i23B1 GLU 40 HB3 -0.04 0.08 -0.05 -0.04 1.99 1.94 3i23B1 GLU 40 HG2 -0.04 0.05 -0.01 -0.04 2.34 2.30 3i23B1 GLU 40 HG3 -0.08 0.05 -0.00 -0.04 2.34 2.26 3i23B1 LYS 41 H 0.00 0.06 -0.16 -0.55 8.42 7.77 3i23B1 LYS 41 HA -0.01 0.12 0.39 -0.75 4.32 4.07 3i23B1 LYS 41 HB2 0.00 -0.01 0.10 -0.04 1.87 1.93 3i23B1 LYS 41 HB3 0.02 -0.07 0.07 -0.04 1.79 1.77 3i23B1 LYS 41 HG2 0.00 0.01 -0.02 -0.04 1.46 1.42 3i23B1 LYS 41 HG3 0.00 0.06 -0.16 -0.04 1.46 1.33 3i23B1 LYS 41 HD2 -0.01 0.01 0.06 -0.04 1.69 1.71 3i23B1 LYS 41 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 3i23B1 LYS 41 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.94 3i23B1 LYS 41 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.97 3i23B1 ALA 42 H 0.08 0.02 -0.21 -0.55 8.40 7.74 3i23B1 ALA 42 HA 0.10 0.17 0.54 -0.75 4.34 4.40 3i23B1 ALA 42 HB3 0.17 0.01 0.05 -0.04 1.41 1.60 3i23B1 ALA 43 H 0.01 0.29 -0.23 -0.55 8.40 7.92 3i23B1 ALA 43 HA 0.04 0.10 0.59 -0.75 4.34 4.32 3i23B1 ALA 43 HB3 -0.96 -0.03 0.04 -0.04 1.41 0.41 3i23B1 ALA 44 H -0.02 0.37 -0.29 -0.55 8.40 7.91 3i23B1 ALA 44 HA -0.03 -0.02 0.36 -0.75 4.34 3.90 3i23B1 ALA 44 HB3 -0.03 0.05 0.12 -0.04 1.41 1.51 3i23B1 PRO 45 HA -0.08 0.06 0.37 -0.51 4.44 4.27 3i23B1 PRO 45 HB2 -0.34 0.07 -0.04 -0.04 2.28 1.93 3i23B1 PRO 45 HB3 -0.15 -0.00 0.08 -0.04 2.02 1.91 3i23B1 PRO 45 HG2 -0.37 0.13 -0.07 -0.04 2.03 1.69 3i23B1 PRO 45 HG3 -0.17 0.02 0.03 -0.04 2.03 1.87 3i23B1 PRO 45 HD2 0.00 -0.01 -0.27 -0.04 3.68 3.37 3i23B1 PRO 45 HD3 -0.05 0.13 0.12 -0.04 3.65 3.81 3i23B1 PHE 46 H 0.11 0.15 -0.75 -0.55 8.34 7.30 3i23B1 PHE 46 HA 0.07 0.14 0.61 -0.75 4.62 4.70 3i23B1 PHE 46 HB2 0.27 0.04 0.16 -0.04 3.15 3.58 3i23B1 PHE 46 HB3 0.22 -0.02 -0.05 -0.04 3.06 3.17 3i23B1 PHE 46 HD2 0.19 0.15 0.04 -0.04 7.28 7.62 3i23B1 PHE 46 HE2 0.13 0.01 -0.08 -0.04 7.38 7.40 3i23B1 PHE 46 HZ 0.05 -0.01 -0.11 -0.04 7.32 7.22 3i23B1 LYS 47 H 0.28 0.82 0.25 -0.55 8.42 9.21 3i23B1 LYS 47 HA 0.23 0.50 0.49 -0.75 4.32 4.79 3i23B1 LYS 47 HB2 0.04 0.00 0.14 -0.04 1.87 2.01 3i23B1 LYS 47 HB3 0.07 -0.06 0.02 -0.04 1.79 1.79 3i23B1 LYS 47 HG2 0.22 0.01 0.10 -0.04 1.46 1.75 3i23B1 LYS 47 HG3 -0.15 0.19 0.08 -0.04 1.46 1.54 3i23B1 LYS 47 HD2 -0.10 -0.01 -0.12 -0.04 1.69 1.41 3i23B1 LYS 47 HD3 -0.03 -0.00 -0.02 -0.04 1.68 1.59 3i23B1 LYS 47 HE2 -0.27 -0.03 -0.03 -0.04 2.99 2.62 3i23B1 LYS 47 HE3 -0.60 -0.08 -0.08 -0.04 2.99 2.18 3i23B1 GLU 48 H 0.06 0.56 -0.30 -0.55 8.60 8.37 3i23B1 GLU 48 HA 0.03 -0.02 0.33 -0.75 4.29 3.88 3i23B1 GLU 48 HB2 0.01 0.10 0.05 -0.04 2.09 2.20 3i23B1 GLU 48 HB3 -0.00 0.09 -0.09 -0.04 1.99 1.95 3i23B1 GLU 48 HG2 0.00 0.02 0.04 -0.04 2.34 2.37 3i23B1 GLU 48 HG3 0.00 -0.08 0.01 -0.04 2.34 2.23 3i23B1 LYS 49 H 0.08 0.45 -0.36 -0.55 8.42 8.03 3i23B1 LYS 49 HA 0.03 0.02 0.57 -0.75 4.32 4.18 3i23B1 LYS 49 HB2 0.12 0.03 0.16 -0.04 1.87 2.14 3i23B1 LYS 49 HB3 0.06 -0.05 0.08 -0.04 1.79 1.84 3i23B1 LYS 49 HG2 -0.01 -0.10 0.05 -0.04 1.46 1.36 3i23B1 LYS 49 HG3 -0.01 0.58 0.30 -0.04 1.46 2.28 3i23B1 LYS 49 HD2 0.06 -0.03 -0.01 -0.04 1.69 1.67 3i23B1 LYS 49 HD3 0.01 -0.03 0.01 -0.04 1.68 1.62 3i23B1 LYS 49 HE2 -0.06 -0.02 -0.03 -0.04 2.99 2.83 3i23B1 LYS 49 HE3 -0.08 -0.06 0.00 -0.04 2.99 2.82 3i23B1 GLY 50 H 0.08 0.34 -0.22 -0.55 8.43 8.10 3i23B1 GLY 50 HA2 0.04 -0.03 0.23 -0.51 4.01 3.74 3i23B1 GLY 50 HA3 0.04 0.16 0.88 -0.51 4.01 4.58 3i23B1 VAL 51 H 0.11 0.22 -0.01 -0.55 8.24 8.01 3i23B1 VAL 51 HA -0.01 0.29 0.64 -0.75 4.13 4.29 3i23B1 VAL 51 HB 0.13 -0.18 -0.24 -0.04 2.12 1.79 3i23B1 VAL 51 HG13 -0.40 -0.01 -0.39 -0.04 0.97 0.14 3i23B1 VAL 51 HG23 0.08 0.07 -0.10 -0.04 0.95 0.96 3i23B1 ASN 52 H -0.07 0.59 0.25 -0.55 8.53 8.76 3i23B1 ASN 52 HA 0.10 0.06 0.82 -0.75 4.76 4.98 3i23B1 ASN 52 HB2 0.00 0.14 0.17 -0.04 2.88 3.15 3i23B1 ASN 52 HB3 -0.02 -0.05 0.14 -0.04 2.79 2.81 3i23B1 ASN 52 HD21 0.03 -0.07 0.02 -0.04 7.03 6.96 3i23B1 ASN 52 HD22 0.02 0.09 -0.01 -0.04 7.74 7.81 3i23B1 PHE 53 H 0.24 0.12 0.22 -0.55 8.34 8.36 3i23B1 PHE 53 HA -0.11 0.36 1.02 -0.75 4.62 5.13 3i23B1 PHE 53 HB2 -0.11 -0.02 0.06 -0.04 3.15 3.03 3i23B1 PHE 53 HB3 -0.17 -0.10 0.08 -0.04 3.06 2.83 3i23B1 PHE 53 HD2 -0.32 0.01 -0.11 -0.04 7.28 6.82 3i23B1 PHE 53 HE2 -1.49 0.01 -0.09 -0.04 7.38 5.77 3i23B1 PHE 53 HZ -0.61 0.05 -0.05 -0.04 7.32 6.66 3i23B1 THR 54 H 0.05 0.34 0.34 -0.55 8.28 8.47 3i23B1 THR 54 HA 0.05 0.07 0.50 -0.75 4.39 4.25 3i23B1 THR 54 HB 0.06 0.28 -0.01 -0.04 4.32 4.62 3i23B1 THR 54 HG23 0.17 0.01 -0.24 -0.04 1.22 1.12 3i23B1 ALA 55 H 0.03 0.20 0.16 -0.55 8.40 8.24 3i23B1 ALA 55 HA -0.36 0.24 0.74 -0.75 4.34 4.21 3i23B1 ALA 55 HB3 -0.08 0.01 0.16 -0.04 1.41 1.46 3i23B1 ASP 56 H 0.22 0.13 -0.15 -0.55 8.40 8.06 3i23B1 ASP 56 HA 0.21 0.20 0.94 -0.75 4.63 5.22 3i23B1 ASP 56 HB2 0.07 0.07 -0.01 -0.04 2.71 2.80 3i23B1 ASP 56 HB3 0.08 0.03 0.16 -0.04 2.70 2.92 3i23B1 LEU 57 H 0.01 0.23 0.04 -0.55 8.37 8.11 3i23B1 LEU 57 HA -0.78 0.09 0.27 -0.75 4.35 3.17 3i23B1 LEU 57 HB2 -0.66 -0.01 0.04 -0.04 1.64 0.97 3i23B1 LEU 57 HB3 -0.23 0.00 0.05 -0.04 1.64 1.42 3i23B1 LEU 57 HG -0.27 0.07 -0.21 -0.04 1.64 1.19 3i23B1 LEU 57 HD13 -0.62 0.00 -0.04 -0.04 0.93 0.23 3i23B1 LEU 57 HD23 -0.23 0.00 -0.07 -0.04 0.89 0.56 3i23B1 ASN 58 H -0.07 0.05 -0.19 -0.55 8.53 7.77 3i23B1 ASN 58 HA -0.08 0.13 0.32 -0.75 4.76 4.37 3i23B1 ASN 58 HB2 -0.02 -0.03 -0.01 -0.04 2.88 2.78 3i23B1 ASN 58 HB3 -0.04 0.11 -0.02 -0.04 2.79 2.80 3i23B1 ASN 58 HD21 -0.02 0.01 -0.00 -0.04 7.03 6.98 3i23B1 ASN 58 HD22 -0.02 0.05 -0.01 -0.04 7.74 7.72 3i23B1 GLU 59 H -0.01 0.05 -0.27 -0.55 8.60 7.83 3i23B1 GLU 59 HA -0.01 0.06 0.30 -0.75 4.29 3.89 3i23B1 GLU 59 HB2 0.02 -0.10 0.09 -0.04 2.09 2.06 3i23B1 GLU 59 HB3 0.03 0.08 0.06 -0.04 1.99 2.11 3i23B1 GLU 59 HG2 0.00 0.08 -0.20 -0.04 2.34 2.18 3i23B1 GLU 59 HG3 0.01 -0.01 0.01 -0.04 2.34 2.31 3i23B1 LEU 60 H -0.05 0.14 -0.31 -0.55 8.37 7.60 3i23B1 LEU 60 HA -0.03 0.07 0.39 -0.75 4.35 4.03 3i23B1 LEU 60 HB2 -0.00 -0.10 -0.07 -0.04 1.64 1.43 3i23B1 LEU 60 HB3 -0.14 0.03 0.04 -0.04 1.64 1.53 3i23B1 LEU 60 HG -0.10 0.08 -0.33 -0.04 1.64 1.25 3i23B1 LEU 60 HD13 -0.04 0.02 -0.04 -0.04 0.93 0.83 3i23B1 LEU 60 HD23 -0.02 -0.07 -0.21 -0.04 0.89 0.55 3i23B1 LEU 61 H -0.11 0.39 -0.02 -0.55 8.37 8.09 3i23B1 LEU 61 HA -0.08 0.16 0.46 -0.75 4.35 4.14 3i23B1 LEU 61 HB2 -0.10 -0.10 0.04 -0.04 1.64 1.44 3i23B1 LEU 61 HB3 -0.09 0.06 -0.03 -0.04 1.64 1.54 3i23B1 LEU 61 HG -0.18 -0.01 -0.07 -0.04 1.64 1.34 3i23B1 LEU 61 HD13 -0.13 -0.02 -0.17 -0.04 0.93 0.57 3i23B1 LEU 61 HD23 -0.12 0.02 -0.17 -0.04 0.89 0.57 3i23B1 THR 62 H -0.05 0.74 -0.06 -0.55 8.28 8.35 3i23B1 THR 62 HA -0.04 0.07 0.42 -0.75 4.39 4.08 3i23B1 THR 62 HB -0.03 -0.07 -0.02 -0.04 4.32 4.17 3i23B1 THR 62 HG23 -0.03 -0.05 -0.02 -0.04 1.22 1.07 3i23B1 ASP 63 H -0.04 0.23 -0.37 -0.55 8.40 7.68 3i23B1 ASP 63 HA -0.02 -0.04 0.42 -0.75 4.63 4.23 3i23B1 ASP 63 HB2 -0.02 0.12 0.18 -0.04 2.71 2.94 3i23B1 ASP 63 HB3 -0.03 0.14 0.16 -0.04 2.70 2.93 3i23B1 PRO 64 HA -0.02 0.31 0.57 -0.51 4.44 4.79 3i23B1 PRO 64 HB2 -0.01 -0.01 0.09 -0.04 2.28 2.30 3i23B1 PRO 64 HB3 -0.02 0.06 0.12 -0.04 2.02 2.15 3i23B1 PRO 64 HG2 -0.01 -0.03 0.02 -0.04 2.03 1.96 3i23B1 PRO 64 HG3 -0.01 -0.04 0.08 -0.04 2.03 2.02 3i23B1 PRO 64 HD2 -0.01 -0.06 0.25 -0.04 3.68 3.81 3i23B1 PRO 64 HD3 -0.02 0.34 0.30 -0.04 3.65 4.23 3i23B1 GLU 65 H -0.01 -0.01 -0.21 -0.55 8.60 7.82 3i23B1 GLU 65 HA -0.01 0.16 0.65 -0.75 4.29 4.33 3i23B1 GLU 65 HB2 -0.01 -0.04 0.06 -0.04 2.09 2.06 3i23B1 GLU 65 HB3 -0.01 -0.05 0.03 -0.04 1.99 1.93 3i23B1 GLU 65 HG2 -0.00 -0.00 -0.13 -0.04 2.34 2.16 3i23B1 GLU 65 HG3 -0.00 0.03 0.09 -0.04 2.34 2.42 3i23B1 ILE 66 H -0.02 0.08 -0.26 -0.55 8.25 7.50 3i23B1 ILE 66 HA -0.02 -0.03 0.59 -0.75 4.18 3.97 3i23B1 ILE 66 HB -0.03 0.20 0.10 -0.04 1.89 2.11 3i23B1 ILE 66 HG12 -0.02 -0.05 -0.08 -0.04 1.49 1.29 3i23B1 ILE 66 HG13 -0.02 -0.14 -0.03 -0.04 1.21 0.97 3i23B1 ILE 66 HG23 -0.05 -0.01 -0.34 -0.04 0.93 0.50 3i23B1 ILE 66 HD13 -0.03 0.01 -0.00 -0.04 0.88 0.81 3i23B1 GLU 67 H -0.01 0.32 0.33 -0.55 8.60 8.70 3i23B1 GLU 67 HA -0.03 0.26 0.82 -0.75 4.29 4.59 3i23B1 GLU 67 HB2 -0.02 -0.05 0.13 -0.04 2.09 2.11 3i23B1 GLU 67 HB3 -0.01 0.06 0.06 -0.04 1.99 2.05 3i23B1 GLU 67 HG2 0.00 0.08 0.28 -0.04 2.34 2.66 3i23B1 GLU 67 HG3 0.00 -0.04 -0.02 -0.04 2.34 2.24 3i23B1 LEU 68 H -0.02 0.41 0.30 -0.55 8.37 8.52 3i23B1 LEU 68 HA -0.03 0.17 0.98 -0.75 4.35 4.71 3i23B1 LEU 68 HB2 0.02 -0.03 -0.11 -0.04 1.64 1.48 3i23B1 LEU 68 HB3 0.01 0.04 -0.11 -0.04 1.64 1.54 3i23B1 LEU 68 HG -0.03 0.05 -0.34 -0.04 1.64 1.28 3i23B1 LEU 68 HD13 0.02 -0.02 -0.18 -0.04 0.93 0.72 3i23B1 LEU 68 HD23 0.15 -0.02 -0.21 -0.04 0.89 0.77 3i23B1 ILE 69 H -0.07 0.37 0.19 -0.55 8.25 8.19 3i23B1 ILE 69 HA -0.17 0.38 0.78 -0.75 4.18 4.42 3i23B1 ILE 69 HB -0.10 0.09 -0.07 -0.04 1.89 1.78 3i23B1 ILE 69 HG12 -0.10 0.08 -0.05 -0.04 1.49 1.38 3i23B1 ILE 69 HG13 -0.08 0.10 -0.53 -0.04 1.21 0.65 3i23B1 ILE 69 HG23 -0.12 -0.09 -0.35 -0.04 0.93 0.33 3i23B1 ILE 69 HD13 -0.09 -0.02 -0.22 -0.04 0.88 0.51 3i23B1 THR 70 H -0.37 0.45 0.22 -0.55 8.28 8.04 3i23B1 THR 70 HA -0.20 0.21 1.16 -0.75 4.39 4.80 3i23B1 THR 70 HB -0.99 0.03 0.14 -0.04 4.32 3.46 3i23B1 THR 70 HG23 -0.44 -0.04 -0.22 -0.04 1.22 0.48 3i23B1 ILE 71 H -0.17 0.67 0.33 -0.55 8.25 8.53 3i23B1 ILE 71 HA -0.05 0.16 0.99 -0.75 4.18 4.53 3i23B1 ILE 71 HB -0.28 -0.01 0.25 -0.04 1.89 1.82 3i23B1 ILE 71 HG12 -0.11 -0.01 -0.20 -0.04 1.49 1.13 3i23B1 ILE 71 HG13 -0.14 0.13 -0.05 -0.04 1.21 1.11 3i23B1 ILE 71 HG23 -0.06 -0.03 -0.04 -0.04 0.93 0.76 3i23B1 ILE 71 HD13 -0.15 -0.01 -0.11 -0.04 0.88 0.56 3i23B1 CYS 72 H 0.05 0.61 0.33 -0.55 8.50 8.94 3i23B1 CYS 72 HA 0.02 0.23 0.92 -0.75 4.58 4.98 3i23B1 CYS 72 HB2 0.10 0.02 -0.11 -0.04 2.97 2.94 3i23B1 CYS 72 HB3 0.09 -0.20 0.03 -0.04 2.97 2.85 3i23B1 THR 73 H 0.10 0.14 0.13 -0.55 8.28 8.10 3i23B1 THR 73 HA 0.10 -0.05 0.47 -0.75 4.39 4.16 3i23B1 THR 73 HB 0.06 0.00 0.17 -0.04 4.32 4.51 3i23B1 THR 73 HG23 0.13 0.03 -0.01 -0.04 1.22 1.33 3i23B1 PRO 74 HA 0.02 0.11 0.43 -0.51 4.44 4.50 3i23B1 PRO 74 HB2 -0.15 -0.05 0.01 -0.04 2.28 2.05 3i23B1 PRO 74 HB3 0.11 0.03 0.13 -0.04 2.02 2.25 3i23B1 PRO 74 HG2 0.10 0.05 0.09 -0.04 2.03 2.23 3i23B1 PRO 74 HG3 0.07 0.08 0.11 -0.04 2.03 2.25 3i23B1 PRO 74 HD2 0.03 0.08 0.20 -0.04 3.68 3.94 3i23B1 PRO 74 HD3 0.07 0.08 0.21 -0.04 3.65 3.96 3i23B1 ALA 75 H -0.07 0.12 0.16 -0.55 8.40 8.06 3i23B1 ALA 75 HA -1.11 0.27 0.38 -0.75 4.34 3.12 3i23B1 ALA 75 HB3 -0.09 0.02 0.11 -0.04 1.41 1.41 3i23B1 HIS 76 H 0.12 0.09 -0.04 -0.55 8.41 8.03 3i23B1 HIS 76 HA -0.04 0.07 0.26 -0.75 4.63 4.17 3i23B1 HIS 76 HB2 -0.01 0.03 0.09 -0.04 3.26 3.33 3i23B1 HIS 76 HB3 -0.04 0.01 0.09 -0.04 3.20 3.22 3i23B1 HIS 76 HD2 0.01 0.02 -0.16 -0.04 6.97 6.79 3i23B1 HIS 76 HE1 0.01 0.01 -0.02 -0.04 7.75 7.70 3i23B1 THR 77 H -0.46 0.21 -0.82 -0.55 8.28 6.67 3i23B1 THR 77 HA -0.10 0.09 0.59 -0.75 4.39 4.21 3i23B1 THR 77 HB -0.06 -0.06 -0.05 -0.04 4.32 4.11 3i23B1 THR 77 HG23 -0.45 -0.03 -0.10 -0.04 1.22 0.60 3i23B1 HIS 78 H -0.05 0.39 -0.04 -0.55 8.41 8.17 3i23B1 HIS 78 HA -0.08 -0.08 0.28 -0.75 4.63 4.00 3i23B1 HIS 78 HB2 -0.01 -0.01 0.02 -0.04 3.26 3.23 3i23B1 HIS 78 HB3 -0.08 0.19 0.06 -0.04 3.20 3.33 3i23B1 HIS 78 HD2 -0.05 -0.28 -0.07 -0.04 6.97 6.53 3i23B1 HIS 78 HE1 0.04 0.05 -0.48 -0.04 7.75 7.32 3i23B1 TYR 79 H 0.16 0.10 -0.39 -0.55 8.29 7.61 3i23B1 TYR 79 HA -0.12 0.15 0.46 -0.75 4.56 4.30 3i23B1 TYR 79 HB2 0.05 -0.16 0.12 -0.04 3.06 3.02 3i23B1 TYR 79 HB3 0.01 0.02 0.14 -0.04 2.98 3.11 3i23B1 TYR 79 HD2 -0.09 0.02 -0.02 -0.04 7.15 7.01 3i23B1 TYR 79 HE2 -0.25 0.05 -0.05 -0.04 6.85 6.55 3i23B1 ASP 80 H -0.04 0.19 0.09 -0.55 8.40 8.10 3i23B1 ASP 80 HA -0.61 0.08 0.45 -0.75 4.63 3.80 3i23B1 ASP 80 HB2 -0.06 0.04 0.15 -0.04 2.71 2.79 3i23B1 ASP 80 HB3 -0.13 0.02 -0.02 -0.04 2.70 2.52 3i23B1 LEU 81 H -0.11 0.42 -0.23 -0.55 8.37 7.90 3i23B1 LEU 81 HA -0.13 0.04 0.36 -0.75 4.35 3.87 3i23B1 LEU 81 HB2 -0.06 0.07 -0.13 -0.04 1.64 1.47 3i23B1 LEU 81 HB3 -0.09 0.04 -0.15 -0.04 1.64 1.40 3i23B1 LEU 81 HG -0.05 -0.01 -0.07 -0.04 1.64 1.47 3i23B1 LEU 81 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.78 3i23B1 LEU 81 HD23 -0.10 0.00 -0.06 -0.04 0.89 0.69 3i23B1 ALA 82 H -0.17 0.50 -0.17 -0.55 8.40 8.01 3i23B1 ALA 82 HA -0.16 0.04 0.33 -0.75 4.34 3.79 3i23B1 ALA 82 HB3 -0.25 0.04 0.09 -0.04 1.41 1.25 3i23B1 LYS 83 H -0.31 0.35 -0.38 -0.55 8.42 7.52 3i23B1 LYS 83 HA -0.19 0.06 0.42 -0.75 4.32 3.85 3i23B1 LYS 83 HB2 -0.54 0.02 0.08 -0.04 1.87 1.38 3i23B1 LYS 83 HB3 -0.41 0.08 0.12 -0.04 1.79 1.54 3i23B1 LYS 83 HG2 -0.19 0.01 -0.12 -0.04 1.46 1.12 3i23B1 LYS 83 HG3 -0.17 0.01 0.06 -0.04 1.46 1.32 3i23B1 LYS 83 HD2 -0.12 -0.00 -0.03 -0.04 1.69 1.50 3i23B1 LYS 83 HD3 -0.25 -0.03 -0.04 -0.04 1.68 1.32 3i23B1 LYS 83 HE2 -0.78 -0.02 -0.05 -0.04 2.99 2.09 3i23B1 LYS 83 HE3 -0.24 0.02 -0.04 -0.04 2.99 2.69 3i23B1 GLN 84 H -0.19 0.37 -0.29 -0.55 8.47 7.82 3i23B1 GLN 84 HA -0.12 0.03 0.49 -0.75 4.36 4.01 3i23B1 GLN 84 HB2 -0.14 0.13 0.16 -0.04 2.15 2.26 3i23B1 GLN 84 HB3 -0.12 -0.06 -0.02 -0.04 2.02 1.78 3i23B1 GLN 84 HG2 -0.11 -0.05 -0.01 -0.04 2.40 2.18 3i23B1 GLN 84 HG3 -0.16 0.39 0.06 -0.04 2.39 2.65 3i23B1 GLN 84 HE21 -0.08 -0.08 -0.15 -0.04 6.97 6.61 3i23B1 GLN 84 HE22 -0.12 -0.03 -0.59 -0.04 7.69 6.91 3i23B1 ALA 85 H -0.13 0.47 -0.18 -0.55 8.40 8.01 3i23B1 ALA 85 HA -0.10 0.08 0.40 -0.75 4.34 3.96 3i23B1 ALA 85 HB3 -0.11 0.02 -0.09 -0.04 1.41 1.18 3i23B1 ILE 86 H -0.11 0.27 -0.35 -0.55 8.25 7.51 3i23B1 ILE 86 HA -0.07 0.31 0.40 -0.75 4.18 4.07 3i23B1 ILE 86 HB -0.09 -0.01 0.05 -0.04 1.89 1.81 3i23B1 ILE 86 HG12 -0.08 0.07 -0.08 -0.04 1.49 1.36 3i23B1 ILE 86 HG13 -0.11 0.36 0.05 -0.04 1.21 1.47 3i23B1 ILE 86 HG23 -0.05 -0.03 -0.28 -0.04 0.93 0.53 3i23B1 ILE 86 HD13 -0.10 -0.07 -0.12 -0.04 0.88 0.55 3i23B1 LEU 87 H -0.09 0.26 -0.32 -0.55 8.37 7.68 3i23B1 LEU 87 HA -0.05 0.06 0.46 -0.75 4.35 4.07 3i23B1 LEU 87 HB2 -0.08 0.07 0.18 -0.04 1.64 1.78 3i23B1 LEU 87 HB3 -0.06 -0.04 -0.03 -0.04 1.64 1.47 3i23B1 LEU 87 HG -0.07 -0.10 0.02 -0.04 1.64 1.45 3i23B1 LEU 87 HD13 -0.04 -0.01 0.03 -0.04 0.93 0.87 3i23B1 LEU 87 HD23 -0.07 0.13 0.02 -0.04 0.89 0.92 3i23B1 ALA 88 H -0.07 0.32 -0.32 -0.55 8.40 7.78 3i23B1 ALA 88 HA -0.05 -0.01 0.42 -0.75 4.34 3.94 3i23B1 ALA 88 HB3 -0.07 0.03 0.10 -0.04 1.41 1.42 3i23B1 GLY 89 H -0.05 0.12 -1.16 -0.55 8.43 6.80 3i23B1 GLY 89 HA2 -0.04 0.05 0.20 -0.51 4.01 3.71 3i23B1 GLY 89 HA3 -0.03 0.00 0.35 -0.51 4.01 3.82 3i23B1 LYS 90 H -0.06 0.45 -0.13 -0.55 8.42 8.13 3i23B1 LYS 90 HA -0.04 0.27 0.97 -0.75 4.32 4.77 3i23B1 LYS 90 HB2 -0.07 -0.11 -0.12 -0.04 1.87 1.53 3i23B1 LYS 90 HB3 -0.06 0.02 -0.20 -0.04 1.79 1.51 3i23B1 LYS 90 HG2 -0.05 -0.12 -0.32 -0.04 1.46 0.93 3i23B1 LYS 90 HG3 -0.04 0.22 -0.12 -0.04 1.46 1.48 3i23B1 LYS 90 HD2 -0.06 0.06 -0.30 -0.04 1.69 1.36 3i23B1 LYS 90 HD3 -0.07 -0.28 -0.10 -0.04 1.68 1.19 3i23B1 LYS 90 HE2 -0.05 0.27 0.08 -0.04 2.99 3.25 3i23B1 LYS 90 HE3 -0.05 -0.13 0.02 -0.04 2.99 2.79 3i23B1 SER 91 H -0.04 0.68 0.32 -0.55 8.46 8.88 3i23B1 SER 91 HA -0.03 0.18 0.68 -0.75 4.49 4.56 3i23B1 SER 91 HB2 -0.02 0.08 0.26 -0.04 3.95 4.23 3i23B1 SER 91 HB3 -0.01 -0.09 0.09 -0.04 3.93 3.87 3i23B1 VAL 92 H -0.03 0.49 0.24 -0.55 8.24 8.38 3i23B1 VAL 92 HA -0.06 0.35 1.03 -0.75 4.13 4.70 3i23B1 VAL 92 HB -0.09 -0.08 -0.08 -0.04 2.12 1.82 3i23B1 VAL 92 HG13 -0.09 0.06 -0.46 -0.04 0.97 0.44 3i23B1 VAL 92 HG23 -0.07 -0.03 -0.10 -0.04 0.95 0.71 3i23B1 ILE 93 H -0.07 0.69 0.40 -0.55 8.25 8.72 3i23B1 ILE 93 HA 0.09 0.13 0.74 -0.75 4.18 4.38 3i23B1 ILE 93 HB -0.10 -0.08 0.12 -0.04 1.89 1.79 3i23B1 ILE 93 HG12 -0.00 0.11 -0.17 -0.04 1.49 1.39 3i23B1 ILE 93 HG13 -0.04 -0.01 -0.14 -0.04 1.21 0.97 3i23B1 ILE 93 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.71 3i23B1 ILE 93 HD13 0.17 0.04 -0.26 -0.04 0.88 0.79 3i23B1 VAL 94 H 0.14 0.18 0.10 -0.55 8.24 8.11 3i23B1 VAL 94 HA -0.14 0.20 1.25 -0.75 4.13 4.68 3i23B1 VAL 94 HB 0.25 -0.09 0.12 -0.04 2.12 2.35 3i23B1 VAL 94 HG13 -0.29 0.14 0.01 -0.04 0.97 0.79 3i23B1 VAL 94 HG23 -0.16 0.02 -0.18 -0.04 0.95 0.59 3i23B1 GLU 95 H -0.19 0.42 0.21 -0.55 8.60 8.49 3i23B1 GLU 95 HA 0.15 -0.02 0.50 -0.75 4.29 4.17 3i23B1 GLU 95 HB2 -0.03 0.10 0.12 -0.04 2.09 2.24 3i23B1 GLU 95 HB3 0.14 0.08 0.03 -0.04 1.99 2.20 3i23B1 GLU 95 HG2 0.17 -0.05 0.02 -0.04 2.34 2.44 3i23B1 GLU 95 HG3 -0.02 0.07 0.03 -0.04 2.34 2.38 3i23B1 LYS 96 H 0.15 0.09 0.15 -0.55 8.42 8.25 3i23B1 LYS 96 HA 0.17 -0.13 0.32 -0.75 4.32 3.93 3i23B1 LYS 96 HB2 0.01 0.01 0.09 -0.04 1.87 1.93 3i23B1 LYS 96 HB3 0.02 0.04 0.11 -0.04 1.79 1.93 3i23B1 LYS 96 HG2 0.07 -0.05 0.08 -0.04 1.46 1.52 3i23B1 LYS 96 HG3 0.08 0.01 -0.16 -0.04 1.46 1.34 3i23B1 LYS 96 HD2 -0.11 0.07 0.00 -0.04 1.69 1.62 3i23B1 LYS 96 HD3 -0.34 -0.00 0.00 -0.04 1.68 1.30 3i23B1 LYS 96 HE2 -0.03 0.06 0.15 -0.04 2.99 3.13 3i23B1 LYS 96 HE3 0.04 -0.06 0.03 -0.04 2.99 2.96 3i23B1 PRO 97 HA 0.14 -0.02 0.39 -0.51 4.44 4.45 3i23B1 PRO 97 HB2 0.14 0.15 -0.10 -0.04 2.28 2.44 3i23B1 PRO 97 HB3 0.13 0.05 0.05 -0.04 2.02 2.20 3i23B1 PRO 97 HG2 0.05 0.05 -0.01 -0.04 2.03 2.08 3i23B1 PRO 97 HG3 0.03 -0.05 -0.02 -0.04 2.03 1.95 3i23B1 PRO 97 HD2 -0.01 0.04 0.37 -0.04 3.68 4.04 3i23B1 PRO 97 HD3 0.06 0.08 0.06 -0.04 3.65 3.81 3i23B1 PHE 98 H 0.28 0.10 0.06 -0.55 8.34 8.23 3i23B1 PHE 98 HA 0.07 0.13 0.26 -0.75 4.62 4.33 3i23B1 PHE 98 HB2 0.07 0.03 0.07 -0.04 3.15 3.29 3i23B1 PHE 98 HB3 0.09 -0.09 0.08 -0.04 3.06 3.10 3i23B1 PHE 98 HD2 0.08 -0.05 -0.06 -0.04 7.28 7.21 3i23B1 PHE 98 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.30 3i23B1 PHE 98 HZ -0.54 0.00 -0.14 -0.04 7.32 6.60 3i23B1 CYS 99 H 0.28 0.16 -0.14 -0.55 8.50 8.24 3i23B1 CYS 99 HA 0.09 0.16 0.58 -0.75 4.58 4.65 3i23B1 CYS 99 HB2 0.31 0.01 -0.16 -0.04 2.97 3.09 3i23B1 CYS 99 HB3 0.17 -0.04 -0.09 -0.04 2.97 2.97 3i23B1 ASP 100 H 0.09 0.10 0.09 -0.55 8.40 8.13 3i23B1 ASP 100 HA 0.05 0.16 0.49 -0.75 4.63 4.58 3i23B1 ASP 100 HB2 -0.02 0.02 0.06 -0.04 2.71 2.73 3i23B1 ASP 100 HB3 0.04 0.04 0.05 -0.04 2.70 2.80 3i23B1 THR 101 H -0.00 0.06 -0.05 -0.55 8.28 7.74 3i23B1 THR 101 HA -0.01 0.34 0.80 -0.75 4.39 4.76 3i23B1 THR 101 HB -0.11 -0.03 0.14 -0.04 4.32 4.28 3i23B1 THR 101 HG23 -0.20 0.04 -0.20 -0.04 1.22 0.82 3i23B1 LEU 102 H 0.01 0.25 0.12 -0.55 8.37 8.21 3i23B1 LEU 102 HA 0.09 0.14 0.41 -0.75 4.35 4.23 3i23B1 LEU 102 HB2 0.04 0.12 0.03 -0.04 1.64 1.78 3i23B1 LEU 102 HB3 0.03 -0.04 0.10 -0.04 1.64 1.68 3i23B1 LEU 102 HG 0.05 -0.03 -0.19 -0.04 1.64 1.43 3i23B1 LEU 102 HD13 0.04 -0.00 -0.05 -0.04 0.93 0.87 3i23B1 LEU 102 HD23 0.04 0.02 -0.04 -0.04 0.89 0.87 3i23B1 GLU 103 H -0.00 0.08 -0.05 -0.55 8.60 8.08 3i23B1 GLU 103 HA 0.06 0.14 0.35 -0.75 4.29 4.08 3i23B1 GLU 103 HB2 -0.04 0.00 -0.02 -0.04 2.09 1.99 3i23B1 GLU 103 HB3 0.02 0.10 0.04 -0.04 1.99 2.11 3i23B1 GLU 103 HG2 -0.01 0.08 0.05 -0.04 2.34 2.43 3i23B1 GLU 103 HG3 -0.05 -0.19 0.11 -0.04 2.34 2.17 3i23B1 HIS 104 H -0.01 -0.02 -0.35 -0.55 8.41 7.49 3i23B1 HIS 104 HA -0.06 0.11 0.36 -0.75 4.63 4.29 3i23B1 HIS 104 HB2 -0.17 -0.12 0.09 -0.04 3.26 3.02 3i23B1 HIS 104 HB3 -0.29 0.06 -0.06 -0.04 3.20 2.87 3i23B1 HIS 104 HD2 -0.17 0.00 -0.13 -0.04 6.97 6.63 3i23B1 HIS 104 HE1 -0.35 0.04 -0.01 -0.04 7.75 7.38 3i23B1 ALA 105 H 0.19 0.48 -0.19 -0.55 8.40 8.34 3i23B1 ALA 105 HA 0.41 0.01 0.28 -0.75 4.34 4.29 3i23B1 ALA 105 HB3 0.32 0.04 0.04 -0.04 1.41 1.78 3i23B1 GLU 106 H 0.18 0.56 -0.20 -0.55 8.60 8.60 3i23B1 GLU 106 HA 0.22 0.02 0.41 -0.75 4.29 4.18 3i23B1 GLU 106 HB2 0.11 0.11 0.09 -0.04 2.09 2.37 3i23B1 GLU 106 HB3 0.09 -0.02 0.01 -0.04 1.99 2.03 3i23B1 GLU 106 HG2 0.06 -0.03 0.01 -0.04 2.34 2.34 3i23B1 GLU 106 HG3 0.10 0.29 0.08 -0.04 2.34 2.76 3i23B1 GLU 107 H 0.17 0.37 -0.23 -0.55 8.60 8.37 3i23B1 GLU 107 HA 0.11 0.01 0.42 -0.75 4.29 4.08 3i23B1 GLU 107 HB2 0.12 0.01 0.14 -0.04 2.09 2.32 3i23B1 GLU 107 HB3 0.16 0.21 0.20 -0.04 1.99 2.52 3i23B1 GLU 107 HG2 0.08 -0.01 -0.14 -0.04 2.34 2.23 3i23B1 GLU 107 HG3 0.08 -0.02 0.04 -0.04 2.34 2.40 3i23B1 LEU 108 H 0.20 0.43 -0.18 -0.55 8.37 8.28 3i23B1 LEU 108 HA 0.03 0.03 0.42 -0.75 4.35 4.07 3i23B1 LEU 108 HB2 0.19 0.14 0.13 -0.04 1.64 2.06 3i23B1 LEU 108 HB3 -0.04 0.02 -0.09 -0.04 1.64 1.49 3i23B1 LEU 108 HG -0.11 0.01 -0.07 -0.04 1.64 1.43 3i23B1 LEU 108 HD13 0.23 -0.02 -0.10 -0.04 0.93 0.99 3i23B1 LEU 108 HD23 -0.38 -0.00 -0.07 -0.04 0.89 0.40 3i23B1 PHE 109 H 0.36 0.45 -0.03 -0.55 8.34 8.57 3i23B1 PHE 109 HA 0.10 0.07 0.42 -0.75 4.62 4.45 3i23B1 PHE 109 HB2 0.08 0.07 0.16 -0.04 3.15 3.43 3i23B1 PHE 109 HB3 0.05 -0.03 0.04 -0.04 3.06 3.07 3i23B1 PHE 109 HD2 0.08 0.09 0.02 -0.04 7.28 7.43 3i23B1 PHE 109 HE2 -0.28 0.03 -0.09 -0.04 7.38 7.00 3i23B1 PHE 109 HZ -0.32 0.03 -0.16 -0.04 7.32 6.83 3i23B1 ALA 110 H 0.19 0.34 -0.55 -0.55 8.40 7.83 3i23B1 ALA 110 HA 0.10 0.02 0.45 -0.75 4.34 4.15 3i23B1 ALA 110 HB3 0.08 0.05 0.14 -0.04 1.41 1.65 3i23B1 LEU 111 H 0.06 0.77 0.21 -0.55 8.37 8.86 3i23B1 LEU 111 HA 0.01 -0.03 0.41 -0.75 4.35 3.99 3i23B1 LEU 111 HB2 -0.01 0.05 0.17 -0.04 1.64 1.81 3i23B1 LEU 111 HB3 -0.03 0.01 -0.01 -0.04 1.64 1.58 3i23B1 LEU 111 HG 0.02 0.05 0.08 -0.04 1.64 1.75 3i23B1 LEU 111 HD13 -0.04 -0.02 -0.04 -0.04 0.93 0.79 3i23B1 LEU 111 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.86 3i23B1 GLY 112 H 0.02 0.70 -0.37 -0.55 8.43 8.23 3i23B1 GLY 112 HA2 -0.02 0.05 0.39 -0.51 4.01 3.92 3i23B1 GLY 112 HA3 -0.02 0.04 0.24 -0.51 4.01 3.77 3i23B1 GLN 113 H 0.06 0.46 -0.11 -0.55 8.47 8.33 3i23B1 GLN 113 HA 0.04 -0.01 0.44 -0.75 4.36 4.07 3i23B1 GLN 113 HB2 0.06 -0.12 0.15 -0.04 2.15 2.20 3i23B1 GLN 113 HB3 0.08 0.21 0.34 -0.04 2.02 2.61 3i23B1 GLN 113 HG2 0.05 -0.15 0.04 -0.04 2.40 2.29 3i23B1 GLN 113 HG3 0.04 0.14 -0.21 -0.04 2.39 2.32 3i23B1 GLN 113 HE21 0.02 -0.05 -0.04 -0.04 6.97 6.86 3i23B1 GLN 113 HE22 0.02 0.01 -0.23 -0.04 7.69 7.45 3i23B1 GLU 114 H 0.02 0.36 -0.42 -0.55 8.60 8.02 3i23B1 GLU 114 HA 0.01 -0.04 0.38 -0.75 4.29 3.88 3i23B1 GLU 114 HB2 0.01 -0.06 0.24 -0.04 2.09 2.24 3i23B1 GLU 114 HB3 -0.00 -0.03 0.22 -0.04 1.99 2.14 3i23B1 GLU 114 HG2 0.01 -0.08 0.01 -0.04 2.34 2.24 3i23B1 GLU 114 HG3 0.01 -0.00 -0.00 -0.04 2.34 2.30 3i23B1 LYS 115 H -0.01 0.45 0.15 -0.55 8.42 8.45 3i23B1 LYS 115 HA -0.01 -0.06 0.32 -0.75 4.32 3.82 3i23B1 LYS 115 HB2 -0.02 0.05 0.04 -0.04 1.87 1.89 3i23B1 LYS 115 HB3 -0.02 0.03 0.08 -0.04 1.79 1.84 3i23B1 LYS 115 HG2 -0.02 -0.09 0.06 -0.04 1.46 1.37 3i23B1 LYS 115 HG3 -0.03 0.21 0.06 -0.04 1.46 1.65 3i23B1 LYS 115 HD2 -0.01 -0.07 -0.01 -0.04 1.69 1.56 3i23B1 LYS 115 HD3 -0.02 -0.11 0.04 -0.04 1.68 1.55 3i23B1 LYS 115 HE2 -0.02 0.07 0.10 -0.04 2.99 3.10 3i23B1 LYS 115 HE3 -0.02 -0.11 0.04 -0.04 2.99 2.86 3i23B1 GLY 116 H 0.00 0.15 -1.05 -0.55 8.43 6.98 3i23B1 GLY 116 HA2 0.00 -0.02 0.27 -0.51 4.01 3.75 3i23B1 GLY 116 HA3 -0.00 -0.01 0.51 -0.51 4.01 4.00 3i23B1 VAL 117 H -0.01 0.62 0.13 -0.55 8.24 8.44 3i23B1 VAL 117 HA -0.01 0.11 0.65 -0.75 4.13 4.12 3i23B1 VAL 117 HB -0.03 -0.04 -0.20 -0.04 2.12 1.81 3i23B1 VAL 117 HG13 -0.02 0.04 -0.48 -0.04 0.97 0.46 3i23B1 VAL 117 HG23 -0.03 -0.02 -0.18 -0.04 0.95 0.69 3i23B1 VAL 118 H -0.01 0.15 0.11 -0.55 8.24 7.94 3i23B1 VAL 118 HA 0.01 0.06 0.49 -0.75 4.13 3.94 3i23B1 VAL 118 HB -0.01 -0.04 0.08 -0.04 2.12 2.12 3i23B1 VAL 118 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.85 3i23B1 VAL 118 HG23 -0.01 0.02 -0.00 -0.04 0.95 0.92 3i23B1 VAL 119 H -0.03 0.29 0.13 -0.55 8.24 8.08 3i23B1 VAL 119 HA -0.04 0.26 0.70 -0.75 4.13 4.31 3i23B1 VAL 119 HB -0.39 -0.05 0.01 -0.04 2.12 1.65 3i23B1 VAL 119 HG13 -0.03 -0.03 -0.09 -0.04 0.97 0.79 3i23B1 VAL 119 HG23 -0.08 0.09 -0.22 -0.04 0.95 0.70 3i23B1 PRO 121 HA 0.28 0.12 0.36 -0.51 4.44 4.68 3i23B1 PRO 121 HB2 0.07 0.02 -0.13 -0.04 2.28 2.19 3i23B1 PRO 121 HB3 0.05 -0.10 0.03 -0.04 2.02 1.95 3i23B1 PRO 121 HG2 0.00 -0.02 -0.01 -0.04 2.03 1.96 3i23B1 PRO 121 HG3 -0.14 -0.02 -0.01 -0.04 2.03 1.83 3i23B1 PRO 121 HD2 -0.04 0.04 0.35 -0.04 3.68 3.99 3i23B1 PRO 121 HD3 -0.70 -0.03 -0.06 -0.04 3.65 2.82 3i23B1 TYR 122 H 0.18 0.63 0.04 -0.55 8.29 8.58 3i23B1 TYR 122 HA -0.68 0.07 0.45 -0.75 4.56 3.65 3i23B1 TYR 122 HB2 -0.17 -0.01 -0.15 -0.04 3.06 2.69 3i23B1 TYR 122 HB3 -0.07 -0.03 0.02 -0.04 2.98 2.86 3i23B1 TYR 122 HD2 -0.71 0.01 -0.07 -0.04 7.15 6.34 3i23B1 TYR 122 HE2 -0.27 0.03 -0.07 -0.04 6.85 6.49 3i23B1 GLN 123 H -0.02 0.27 0.08 -0.55 8.47 8.26 3i23B1 GLN 123 HA -0.14 0.13 0.79 -0.75 4.36 4.39 3i23B1 GLN 123 HB2 0.05 0.02 0.14 -0.04 2.15 2.32 3i23B1 GLN 123 HB3 -0.07 0.01 0.02 -0.04 2.02 1.95 3i23B1 GLN 123 HG2 0.05 0.14 -0.44 -0.04 2.40 2.11 3i23B1 GLN 123 HG3 0.00 0.02 -0.09 -0.04 2.39 2.28 3i23B1 GLN 123 HE21 -0.05 -0.01 -0.10 -0.04 6.97 6.78 3i23B1 GLN 123 HE22 -0.03 -0.02 -0.13 -0.04 7.69 7.48 3i23B1 ASN 124 H -0.76 0.23 -0.15 -0.55 8.53 7.31 3i23B1 ASN 124 HA -0.02 0.15 0.45 -0.75 4.76 4.60 3i23B1 ASN 124 HB2 -0.56 -0.03 0.05 -0.04 2.88 2.31 3i23B1 ASN 124 HB3 -1.28 0.06 0.03 -0.04 2.79 1.56 3i23B1 ASN 124 HD21 -0.74 0.03 -0.05 -0.04 7.03 6.22 3i23B1 ASN 124 HD22 -1.80 -0.02 -0.09 -0.04 7.74 5.79 3i23B1 ARG 125 H -0.38 0.16 -0.17 -0.55 8.46 7.53 3i23B1 ARG 125 HA -0.01 0.01 0.36 -0.75 4.34 3.95 3i23B1 ARG 125 HB2 -0.26 0.13 -0.03 -0.04 1.90 1.70 3i23B1 ARG 125 HB3 -0.15 0.06 0.09 -0.04 1.80 1.75 3i23B1 ARG 125 HG2 -0.63 -0.10 0.01 -0.04 1.67 0.91 3i23B1 ARG 125 HG3 -0.73 0.07 0.01 -0.04 1.67 0.98 3i23B1 ARG 125 HD2 -0.07 0.05 0.04 -0.04 3.22 3.20 3i23B1 ARG 125 HD3 -0.06 -0.07 -0.01 -0.04 3.22 3.03 3i23B1 ARG 126 H -0.29 0.24 -0.80 -0.55 8.46 7.06 3i23B1 ARG 126 HA -0.65 0.16 0.51 -0.75 4.34 3.60 3i23B1 ARG 126 HB2 -0.77 0.06 -0.02 -0.04 1.90 1.13 3i23B1 ARG 126 HB3 -0.44 0.04 0.08 -0.04 1.80 1.44 3i23B1 ARG 126 HG2 -0.37 0.02 -0.07 -0.04 1.67 1.21 3i23B1 ARG 126 HG3 -0.26 -0.05 -0.10 -0.04 1.67 1.23 3i23B1 ARG 126 HD2 -0.18 -0.02 -0.04 -0.04 3.22 2.94 3i23B1 ARG 126 HD3 -0.16 0.05 -0.04 -0.04 3.22 3.03 3i23B1 PHE 127 H 0.05 0.20 -0.46 -0.55 8.34 7.57 3i23B1 PHE 127 HA 0.15 0.27 0.73 -0.75 4.62 5.02 3i23B1 PHE 127 HB2 0.24 0.07 0.01 -0.04 3.15 3.42 3i23B1 PHE 127 HB3 0.12 -0.04 0.08 -0.04 3.06 3.18 3i23B1 PHE 127 HD2 0.09 0.02 0.02 -0.04 7.28 7.37 3i23B1 PHE 127 HE2 0.10 -0.01 -0.09 -0.04 7.38 7.34 3i23B1 PHE 127 HZ -0.01 0.02 -0.13 -0.04 7.32 7.16 3i23B1 ASP 128 H 0.21 0.37 -0.30 -0.55 8.40 8.14 3i23B1 ASP 128 HA 0.19 -0.02 0.63 -0.75 4.63 4.68 3i23B1 ASP 128 HB2 0.22 0.28 0.18 -0.04 2.71 3.35 3i23B1 ASP 128 HB3 0.21 -0.16 0.05 -0.04 2.70 2.76 3i23B1 GLY 129 H 0.09 0.02 0.18 -0.55 8.43 8.17 3i23B1 GLY 129 HA2 0.07 0.29 0.18 -0.51 4.01 4.05 3i23B1 GLY 129 HA3 0.07 0.07 0.29 -0.51 4.01 3.93 3i23B1 ASP 130 H 0.14 -0.02 -0.13 -0.55 8.40 7.84 3i23B1 ASP 130 HA 0.11 0.12 0.45 -0.75 4.63 4.56 3i23B1 ASP 130 HB2 0.33 0.05 -0.06 -0.04 2.71 3.00 3i23B1 ASP 130 HB3 0.17 0.18 0.03 -0.04 2.70 3.03 3i23B1 TYR 131 H 0.24 -0.02 -0.33 -0.55 8.29 7.62 3i23B1 TYR 131 HA -0.72 0.09 0.44 -0.75 4.56 3.61 3i23B1 TYR 131 HB2 0.20 -0.05 0.09 -0.04 3.06 3.26 3i23B1 TYR 131 HB3 0.03 -0.04 0.09 -0.04 2.98 3.01 3i23B1 TYR 131 HD2 -0.06 -0.04 -0.10 -0.04 7.15 6.90 3i23B1 TYR 131 HE2 -0.13 0.09 0.06 -0.04 6.85 6.83 3i23B1 LEU 132 H 0.01 0.39 -0.26 -0.55 8.37 7.95 3i23B1 LEU 132 HA -0.39 0.07 0.45 -0.75 4.35 3.72 3i23B1 LEU 132 HB2 -0.01 0.12 0.04 -0.04 1.64 1.75 3i23B1 LEU 132 HB3 -0.05 -0.08 -0.03 -0.04 1.64 1.43 3i23B1 LEU 132 HG 0.15 0.09 -0.21 -0.04 1.64 1.64 3i23B1 LEU 132 HD13 0.17 -0.05 -0.25 -0.04 0.93 0.76 3i23B1 LEU 132 HD23 0.03 0.03 0.03 -0.04 0.89 0.94 3i23B1 ALA 133 H -0.08 0.39 -0.20 -0.55 8.40 7.96 3i23B1 ALA 133 HA -0.12 0.03 0.29 -0.75 4.34 3.78 3i23B1 ALA 133 HB3 0.08 0.01 0.10 -0.04 1.41 1.56 3i23B1 LYS 135 HA -0.38 -0.08 0.29 -0.75 4.32 3.39 3i23B1 LYS 135 HB2 -0.92 0.12 0.13 -0.04 1.87 1.16 3i23B1 LYS 135 HB3 -0.44 0.02 0.13 -0.04 1.79 1.46 3i23B1 LYS 135 HG2 -0.26 -0.06 -0.18 -0.04 1.46 0.92 3i23B1 LYS 135 HG3 -0.33 -0.00 0.01 -0.04 1.46 1.09 3i23B1 LYS 135 HD2 -0.16 0.02 -0.03 -0.04 1.69 1.48 3i23B1 LYS 135 HD3 -0.35 0.04 -0.01 -0.04 1.68 1.31 3i23B1 LYS 135 HE2 -0.13 -0.02 -0.07 -0.04 2.99 2.73 3i23B1 LYS 135 HE3 -0.08 -0.00 -0.03 -0.04 2.99 2.84 3i23B1 GLN 136 H -0.28 0.80 -0.37 -0.55 8.47 8.07 3i23B1 GLN 136 HA -0.18 0.00 0.39 -0.75 4.36 3.81 3i23B1 GLN 136 HB2 -0.15 0.07 0.08 -0.04 2.15 2.11 3i23B1 GLN 136 HB3 -0.20 0.09 0.09 -0.04 2.02 1.96 3i23B1 GLN 136 HG2 -0.14 -0.07 -0.25 -0.04 2.40 1.91 3i23B1 GLN 136 HG3 -0.12 -0.04 0.01 -0.04 2.39 2.20 3i23B1 GLN 136 HE21 -0.05 -0.01 -0.02 -0.04 6.97 6.84 3i23B1 GLN 136 HE22 -0.06 -0.05 -0.08 -0.04 7.69 7.47 3i23B1 VAL 137 H -0.33 0.43 0.07 -0.55 8.24 7.87 3i23B1 VAL 137 HA -0.14 0.00 0.42 -0.75 4.13 3.66 3i23B1 VAL 137 HB -0.51 0.07 0.02 -0.04 2.12 1.65 3i23B1 VAL 137 HG13 -0.16 -0.03 -0.20 -0.04 0.97 0.53 3i23B1 VAL 137 HG23 -0.74 0.08 0.01 -0.04 0.95 0.26 3i23B1 VAL 138 H -0.22 0.25 -0.20 -0.55 8.24 7.53 3i23B1 VAL 138 HA -0.07 -0.05 0.37 -0.75 4.13 3.63 3i23B1 VAL 138 HB -0.21 0.19 0.06 -0.04 2.12 2.11 3i23B1 VAL 138 HG13 -0.07 -0.00 -0.07 -0.04 0.97 0.79 3i23B1 VAL 138 HG23 -0.05 -0.01 -0.04 -0.04 0.95 0.81 3i23B1 GLU 139 H -0.19 0.47 -0.30 -0.55 8.60 8.03 3i23B1 GLU 139 HA -0.13 0.09 0.53 -0.75 4.29 4.03 3i23B1 GLU 139 HB2 -0.16 0.07 0.09 -0.04 2.09 2.05 3i23B1 GLU 139 HB3 -0.13 -0.07 0.02 -0.04 1.99 1.77 3i23B1 GLU 139 HG2 -0.17 -0.04 -0.03 -0.04 2.34 2.06 3i23B1 GLU 139 HG3 -0.20 0.39 0.07 -0.04 2.34 2.56 3i23B1 GLN 140 H -0.20 0.40 -0.06 -0.55 8.47 8.07 3i23B1 GLN 140 HA -0.22 0.05 0.52 -0.75 4.36 3.96 3i23B1 GLN 140 HB2 -0.44 -0.03 0.12 -0.04 2.15 1.77 3i23B1 GLN 140 HB3 -0.56 -0.08 0.03 -0.04 2.02 1.37 3i23B1 GLN 140 HG2 -0.22 -0.05 0.02 -0.04 2.40 2.12 3i23B1 GLN 140 HG3 -0.20 0.25 0.10 -0.04 2.39 2.49 3i23B1 GLN 140 HE21 -0.08 -0.04 -0.04 -0.04 6.97 6.77 3i23B1 GLN 140 HE22 -0.14 -0.01 -0.02 -0.04 7.69 7.48 3i23B1 GLY 141 H -0.18 0.31 -0.37 -0.55 8.43 7.64 3i23B1 GLY 141 HA2 -0.08 0.10 0.19 -0.51 4.01 3.71 3i23B1 GLY 141 HA3 -0.12 0.15 0.49 -0.51 4.01 4.02 3i23B1 PHE 142 H -0.15 0.23 -0.04 -0.55 8.34 7.83 3i23B1 PHE 142 HA -0.29 0.09 0.27 -0.75 4.62 3.94 3i23B1 PHE 142 HB2 -0.30 -0.01 0.04 -0.04 3.15 2.83 3i23B1 PHE 142 HB3 -0.69 -0.01 -0.20 -0.04 3.06 2.12 3i23B1 PHE 142 HD2 -0.56 0.00 -0.04 -0.04 7.28 6.64 3i23B1 PHE 142 HE2 -0.07 -0.00 -0.06 -0.04 7.38 7.20 3i23B1 PHE 142 HZ -0.04 -0.00 -0.06 -0.04 7.32 7.18 3i23B1 LEU 143 H 0.06 0.15 -0.22 -0.55 8.37 7.80 3i23B1 LEU 143 HA 0.11 0.08 0.23 -0.75 4.35 4.02 3i23B1 LEU 143 HB2 0.08 0.06 -0.23 -0.04 1.64 1.51 3i23B1 LEU 143 HB3 0.12 0.06 -0.08 -0.04 1.64 1.69 3i23B1 LEU 143 HG 0.05 -0.02 -0.16 -0.04 1.64 1.47 3i23B1 LEU 143 HD13 0.09 0.03 -0.35 -0.04 0.93 0.66 3i23B1 LEU 143 HD23 0.05 -0.01 -0.43 -0.04 0.89 0.45 3i23B1 GLY 144 H 0.03 0.40 -0.73 -0.55 8.43 7.59 3i23B1 GLY 144 HA2 0.02 0.14 0.26 -0.51 4.01 3.92 3i23B1 GLY 144 HA3 0.04 -0.07 0.47 -0.51 4.01 3.94 3i23B1 GLU 145 H 0.04 0.07 0.27 -0.55 8.60 8.43 3i23B1 GLU 145 HA 0.03 0.17 0.73 -0.75 4.29 4.46 3i23B1 GLU 145 HB2 0.03 -0.07 0.23 -0.04 2.09 2.24 3i23B1 GLU 145 HB3 0.03 0.09 -0.03 -0.04 1.99 2.04 3i23B1 GLU 145 HG2 0.02 0.07 0.02 -0.04 2.34 2.41 3i23B1 GLU 145 HG3 0.02 -0.05 0.01 -0.04 2.34 2.28 3i23B1 ILE 146 H 0.04 0.21 0.12 -0.55 8.25 8.07 3i23B1 ILE 146 HA 0.06 0.13 0.66 -0.75 4.18 4.28 3i23B1 ILE 146 HB 0.05 0.00 0.11 -0.04 1.89 2.01 3i23B1 ILE 146 HG12 0.13 0.03 -0.06 -0.04 1.49 1.55 3i23B1 ILE 146 HG13 0.09 -0.02 -0.15 -0.04 1.21 1.08 3i23B1 ILE 146 HG23 0.01 0.01 -0.16 -0.04 0.93 0.75 3i23B1 ILE 146 HD13 0.06 -0.01 -0.31 -0.04 0.88 0.57 3i23B1 ASN 147 H 0.07 0.52 0.45 -0.55 8.53 9.02 3i23B1 ASN 147 HA 0.01 0.21 0.84 -0.75 4.76 5.07 3i23B1 ASN 147 HB2 0.04 0.08 0.20 -0.04 2.88 3.15 3i23B1 ASN 147 HB3 0.04 -0.06 0.04 -0.04 2.79 2.76 3i23B1 ASN 147 HD21 0.08 -0.01 -0.17 -0.04 7.03 6.89 3i23B1 ASN 147 HD22 0.06 -0.01 -0.11 -0.04 7.74 7.64 3i23B1 GLU 148 H 0.05 0.27 0.27 -0.55 8.60 8.64 3i23B1 GLU 148 HA -0.03 0.23 0.70 -0.75 4.29 4.44 3i23B1 GLU 148 HB2 0.06 0.11 -0.25 -0.04 2.09 1.97 3i23B1 GLU 148 HB3 0.12 -0.11 -0.03 -0.04 1.99 1.92 3i23B1 GLU 148 HG2 0.04 -0.05 -0.08 -0.04 2.34 2.21 3i23B1 GLU 148 HG3 0.01 0.16 0.15 -0.04 2.34 2.62 3i23B1 VAL 149 H -0.01 0.60 0.43 -0.55 8.24 8.70 3i23B1 VAL 149 HA 0.08 0.33 1.03 -0.75 4.13 4.82 3i23B1 VAL 149 HB 0.05 -0.06 0.13 -0.04 2.12 2.20 3i23B1 VAL 149 HG13 0.30 0.01 -0.07 -0.04 0.97 1.17 3i23B1 VAL 149 HG23 0.07 -0.01 -0.17 -0.04 0.95 0.79 3i23B1 GLU 150 H 0.09 0.63 0.35 -0.55 8.60 9.12 3i23B1 GLU 150 HA 0.04 0.23 1.07 -0.75 4.29 4.88 3i23B1 GLU 150 HB2 0.06 -0.05 -0.02 -0.04 2.09 2.04 3i23B1 GLU 150 HB3 0.04 -0.04 0.12 -0.04 1.99 2.06 3i23B1 GLU 150 HG2 0.18 0.06 -0.13 -0.04 2.34 2.40 3i23B1 GLU 150 HG3 0.05 -0.00 0.04 -0.04 2.34 2.39 3i23B1 THR 151 H -0.01 0.64 0.34 -0.55 8.28 8.71 3i23B1 THR 151 HA -0.43 0.26 1.06 -0.75 4.39 4.52 3i23B1 THR 151 HB -0.05 -0.01 0.00 -0.04 4.32 4.22 3i23B1 THR 151 HG23 0.03 -0.01 0.08 -0.04 1.22 1.27 3i23B1 HIS 152 H -0.26 0.62 0.33 -0.55 8.41 8.56 3i23B1 HIS 152 HA -0.26 0.29 1.25 -0.75 4.63 5.16 3i23B1 HIS 152 HB2 -0.23 0.18 0.03 -0.04 3.26 3.20 3i23B1 HIS 152 HB3 -0.25 -0.21 0.03 -0.04 3.20 2.72 3i23B1 HIS 152 HD2 -0.24 -0.05 -0.65 -0.04 6.97 5.99 3i23B1 HIS 152 HE1 -1.42 -0.04 -0.12 -0.04 7.75 6.13 3i23B1 ILE 153 H -0.21 0.27 0.09 -0.55 8.25 7.85 3i23B1 ILE 153 HA -0.18 0.05 0.54 -0.75 4.18 3.83 3i23B1 ILE 153 HB -0.08 -0.01 0.08 -0.04 1.89 1.84 3i23B1 ILE 153 HG12 -0.08 -0.03 0.24 -0.04 1.49 1.57 3i23B1 ILE 153 HG13 -0.08 0.22 -0.23 -0.04 1.21 1.08 3i23B1 ILE 153 HG23 -0.14 -0.02 -0.00 -0.04 0.93 0.73 3i23B1 ILE 153 HD13 0.04 -0.02 0.01 -0.04 0.88 0.87 3i23B1 ASP 154 H -0.18 0.15 0.15 -0.55 8.40 7.97 3i23B1 ASP 154 HA -0.16 0.05 1.08 -0.75 4.63 4.84 3i23B1 ASP 154 HB2 0.04 0.00 0.03 -0.04 2.71 2.74 3i23B1 ASP 154 HB3 0.07 0.09 0.24 -0.04 2.70 3.05 3i23B1 TYR 155 H 0.08 0.64 0.47 -0.55 8.29 8.94 3i23B1 TYR 155 HA 0.02 0.16 0.66 -0.75 4.56 4.65 3i23B1 TYR 155 HB2 -0.21 -0.10 -0.00 -0.04 3.06 2.71 3i23B1 TYR 155 HB3 -0.01 0.01 0.00 -0.04 2.98 2.94 3i23B1 TYR 155 HD2 -0.33 -0.04 -0.12 -0.04 7.15 6.62 3i23B1 TYR 155 HE2 -0.04 -0.01 -0.08 -0.04 6.85 6.68 3i23B1 TYR 156 H 0.27 0.25 -0.01 -0.55 8.29 8.25 3i23B1 TYR 156 HA 0.11 -0.03 0.73 -0.75 4.56 4.61 3i23B1 TYR 156 HB2 0.07 0.25 -0.13 -0.04 3.06 3.21 3i23B1 TYR 156 HB3 0.08 0.01 0.21 -0.04 2.98 3.23 3i23B1 TYR 156 HD2 0.06 -0.06 -0.15 -0.04 7.15 6.96 3i23B1 TYR 156 HE2 0.04 -0.00 -0.04 -0.04 6.85 6.81 3i23B1 ARG 157 H 0.00 0.85 -0.12 -0.55 8.46 8.64 3i23B1 ARG 157 HA -0.11 0.21 0.78 -0.75 4.34 4.46 3i23B1 ARG 157 HB2 0.13 -0.06 0.15 -0.04 1.90 2.08 3i23B1 ARG 157 HB3 0.00 -0.03 0.15 -0.04 1.80 1.89 3i23B1 ARG 157 HG2 0.03 0.09 -0.01 -0.04 1.67 1.75 3i23B1 ARG 157 HG3 0.10 -0.13 -0.31 -0.04 1.67 1.28 3i23B1 ARG 157 HD2 -0.21 -0.04 -0.02 -0.04 3.22 2.91 3i23B1 ARG 157 HD3 -0.06 0.00 -0.00 -0.04 3.22 3.12 3i23B1 PRO 158 HA -0.06 -0.06 0.47 -0.51 4.44 4.28 3i23B1 PRO 158 HB2 -0.08 0.04 -0.00 -0.04 2.28 2.19 3i23B1 PRO 158 HB3 -0.15 -0.01 0.09 -0.04 2.02 1.91 3i23B1 PRO 158 HG2 -0.22 0.06 0.01 -0.04 2.03 1.84 3i23B1 PRO 158 HG3 -0.44 0.04 0.01 -0.04 2.03 1.60 3i23B1 PRO 158 HD2 -0.71 0.20 -0.14 -0.04 3.68 3.00 3i23B1 PRO 158 HD3 -1.32 0.01 -0.07 -0.04 3.65 2.23 3i23B1 GLY 159 H -0.04 0.06 0.14 -0.55 8.43 8.05 3i23B1 GLY 159 HA2 -0.03 -0.00 0.23 -0.51 4.01 3.70 3i23B1 GLY 159 HA3 -0.03 0.12 0.36 -0.51 4.01 3.94 3i23B1 SER 160 H -0.06 0.14 -0.15 -0.55 8.46 7.85 3i23B1 SER 160 HA -0.04 0.20 0.80 -0.75 4.49 4.70 3i23B1 SER 160 HB2 -0.05 -0.03 0.01 -0.04 3.95 3.83 3i23B1 SER 160 HB3 -0.04 0.05 -0.04 -0.04 3.93 3.87 3i23B1 ILE 161 H -0.13 0.06 0.06 -0.55 8.25 7.69 3i23B1 ILE 161 HA -0.08 0.11 0.66 -0.75 4.18 4.12 3i23B1 ILE 161 HB -0.17 -0.11 0.18 -0.04 1.89 1.75 3i23B1 ILE 161 HG12 -0.18 0.07 -0.04 -0.04 1.49 1.31 3i23B1 ILE 161 HG13 -0.37 -0.07 0.01 -0.04 1.21 0.75 3i23B1 ILE 161 HG23 -0.06 0.02 -0.19 -0.04 0.93 0.66 3i23B1 ILE 161 HD13 -0.50 0.02 0.03 -0.04 0.88 0.39 3i23B1 THR 162 H -0.04 0.24 0.16 -0.55 8.28 8.09 3i23B1 THR 162 HA -0.02 0.15 0.88 -0.75 4.39 4.64 3i23B1 THR 162 HB -0.02 -0.03 0.05 -0.04 4.32 4.29 3i23B1 THR 162 HG23 -0.02 -0.01 -0.40 -0.04 1.22 0.75 3i23B1 GLU 163 H -0.03 0.09 0.11 -0.55 8.60 8.23 3i23B1 GLU 163 HA -0.02 0.26 1.20 -0.75 4.29 4.98 3i23B1 GLU 163 HB2 -0.02 -0.02 0.09 -0.04 2.09 2.09 3i23B1 GLU 163 HB3 -0.02 0.14 0.09 -0.04 1.99 2.15 3i23B1 GLU 163 HG2 -0.02 0.04 0.00 -0.04 2.34 2.32 3i23B1 GLU 163 HG3 -0.02 -0.06 -0.27 -0.04 2.34 1.95 3i23B1 GLN 164 H -0.02 0.13 0.18 -0.55 8.47 8.21 3i23B1 GLN 164 HA -0.03 0.05 0.69 -0.75 4.36 4.32 3i23B1 GLN 164 HB2 -0.03 -0.04 0.05 -0.04 2.15 2.09 3i23B1 GLN 164 HB3 -0.03 0.05 0.13 -0.04 2.02 2.12 3i23B1 GLN 164 HG2 -0.02 0.37 -0.25 -0.04 2.40 2.47 3i23B1 GLN 164 HG3 -0.02 -0.10 -0.00 -0.04 2.39 2.23 3i23B1 GLN 164 HE21 -0.02 -0.03 -0.00 -0.04 6.97 6.88 3i23B1 GLN 164 HE22 -0.03 -0.01 0.00 -0.04 7.69 7.61 3i23B1 GLY 165 H -0.06 0.44 0.27 -0.55 8.43 8.53 3i23B1 GLY 165 HA2 -0.06 0.04 0.37 -0.51 4.01 3.85 3i23B1 GLY 165 HA3 -0.06 0.10 0.38 -0.51 4.01 3.92 3i23B1 PRO 166 HA -0.17 0.14 0.55 -0.51 4.44 4.45 3i23B1 PRO 166 HB2 -0.20 -0.06 0.11 -0.04 2.28 2.09 3i23B1 PRO 166 HB3 -0.13 0.09 0.14 -0.04 2.02 2.08 3i23B1 PRO 166 HG2 -0.13 -0.06 0.00 -0.04 2.03 1.80 3i23B1 PRO 166 HG3 -0.10 0.08 0.07 -0.04 2.03 2.04 3i23B1 PRO 166 HD2 -0.08 0.14 0.21 -0.04 3.68 3.91 3i23B1 PRO 166 HD3 -0.08 0.15 0.18 -0.04 3.65 3.86 3i23B1 LYS 167 H -0.38 0.20 0.19 -0.55 8.42 7.88 3i23B1 LYS 167 HA -0.48 0.09 0.42 -0.75 4.32 3.60 3i23B1 LYS 167 HB2 -1.76 0.03 0.06 -0.04 1.87 0.16 3i23B1 LYS 167 HB3 -0.99 0.08 0.16 -0.04 1.79 1.00 3i23B1 LYS 167 HG2 -0.54 -0.08 0.13 -0.04 1.46 0.92 3i23B1 LYS 167 HG3 -1.15 0.03 -0.16 -0.04 1.46 0.14 3i23B1 LYS 167 HD2 -0.26 0.06 -0.03 -0.04 1.69 1.41 3i23B1 LYS 167 HD3 -0.42 0.07 0.05 -0.04 1.68 1.34 3i23B1 LYS 167 HE2 -0.18 -0.01 -0.03 -0.04 2.99 2.73 3i23B1 LYS 167 HE3 0.05 0.07 0.02 -0.04 2.99 3.08 3i23B1 GLU 168 H -0.49 0.07 -0.22 -0.55 8.60 7.42 3i23B1 GLU 168 HA -0.76 0.08 0.31 -0.75 4.29 3.17 3i23B1 GLU 168 HB2 -0.20 -0.03 -0.04 -0.04 2.09 1.78 3i23B1 GLU 168 HB3 -0.10 0.06 0.01 -0.04 1.99 1.92 3i23B1 GLU 168 HG2 -0.14 0.02 0.02 -0.04 2.34 2.20 3i23B1 GLU 168 HG3 -0.38 0.06 0.02 -0.04 2.34 2.00 3i23B1 ASN 169 H -0.18 0.33 -0.74 -0.55 8.53 7.40 3i23B1 ASN 169 HA -0.02 0.13 0.57 -0.75 4.76 4.69 3i23B1 ASN 169 HB2 -0.09 0.26 -0.02 -0.04 2.88 2.99 3i23B1 ASN 169 HB3 -0.04 -0.01 0.03 -0.04 2.79 2.73 3i23B1 ASN 169 HD21 -0.04 -0.04 0.02 -0.04 7.03 6.92 3i23B1 ASN 169 HD22 -0.05 0.04 0.02 -0.04 7.74 7.71 3i23B1 GLY 170 H -0.03 0.50 -0.23 -0.55 8.43 8.12 3i23B1 GLY 170 HA2 0.07 0.23 0.55 -0.51 4.01 4.34 3i23B1 GLY 170 HA3 0.12 -0.08 0.35 -0.51 4.01 3.88 3i23B1 SER 171 H 0.23 0.51 0.13 -0.55 8.46 8.78 3i23B1 SER 171 HA 0.26 0.13 0.41 -0.75 4.49 4.54 3i23B1 SER 171 HB2 0.43 -0.05 -0.15 -0.04 3.95 4.14 3i23B1 SER 171 HB3 0.54 0.02 -0.20 -0.04 3.93 4.25 3i23B1 PHE 172 H 0.40 0.16 -0.07 -0.55 8.34 8.27 3i23B1 PHE 172 HA -0.84 0.05 0.35 -0.75 4.62 3.43 3i23B1 PHE 172 HB2 -0.16 0.01 0.07 -0.04 3.15 3.03 3i23B1 PHE 172 HB3 0.16 0.02 0.01 -0.04 3.06 3.21 3i23B1 PHE 172 HD2 -0.85 -0.03 -0.03 -0.04 7.28 6.33 3i23B1 PHE 172 HE2 -0.26 0.12 -0.01 -0.04 7.38 7.19 3i23B1 PHE 172 HZ -0.00 0.07 -0.16 -0.04 7.32 7.19 3i23B1 TYR 173 H 0.33 0.09 -0.49 -0.55 8.29 7.68 3i23B1 TYR 173 HA -0.21 0.10 0.45 -0.75 4.56 4.15 3i23B1 TYR 173 HB2 0.01 0.06 -0.01 -0.04 3.06 3.08 3i23B1 TYR 173 HB3 -0.04 0.18 -0.08 -0.04 2.98 3.00 3i23B1 TYR 173 HD2 0.14 -0.01 -0.09 -0.04 7.15 7.15 3i23B1 TYR 173 HE2 0.18 0.09 -0.13 -0.04 6.85 6.95 3i23B1 GLY 174 H 0.13 0.33 -0.15 -0.55 8.43 8.19 3i23B1 GLY 174 HA2 0.01 0.12 0.70 -0.51 4.01 4.33 3i23B1 GLY 174 HA3 0.08 0.05 0.26 -0.51 4.01 3.90 3i23B1 LEU 175 H 0.10 0.69 0.05 -0.55 8.37 8.67 3i23B1 LEU 175 HA 0.14 0.17 0.93 -0.75 4.35 4.84 3i23B1 LEU 175 HB2 0.39 0.03 -0.00 -0.04 1.64 2.02 3i23B1 LEU 175 HB3 0.25 0.01 -0.02 -0.04 1.64 1.83 3i23B1 LEU 175 HG 0.22 -0.06 -0.29 -0.04 1.64 1.47 3i23B1 LEU 175 HD13 0.35 -0.01 -0.07 -0.04 0.93 1.17 3i23B1 LEU 175 HD23 0.21 0.04 -0.03 -0.04 0.89 1.08 3i23B1 GLY 176 H -0.10 0.26 0.12 -0.55 8.43 8.16 3i23B1 GLY 176 HA2 0.03 0.03 0.41 -0.51 4.01 3.98 3i23B1 GLY 176 HA3 -0.57 0.05 0.35 -0.51 4.01 3.33 3i23B1 ILE 177 H -0.32 0.11 -0.39 -0.55 8.25 7.10 3i23B1 ILE 177 HA -0.34 0.11 0.35 -0.75 4.18 3.55 3i23B1 ILE 177 HB -0.39 0.03 0.03 -0.04 1.89 1.52 3i23B1 ILE 177 HG12 -0.27 0.02 -0.31 -0.04 1.49 0.89 3i23B1 ILE 177 HG13 -0.23 0.00 0.01 -0.04 1.21 0.95 3i23B1 ILE 177 HG23 -0.47 -0.04 -0.28 -0.04 0.93 0.10 3i23B1 ILE 177 HD13 -0.17 -0.02 -0.02 -0.04 0.88 0.62 3i23B1 HIS 178 H -0.13 0.12 -0.48 -0.55 8.41 7.38 3i23B1 HIS 178 HA -0.11 0.07 0.57 -0.75 4.63 4.41 3i23B1 HIS 178 HB2 -0.04 0.13 0.07 -0.04 3.26 3.39 3i23B1 HIS 178 HB3 -0.08 -0.05 -0.05 -0.04 3.20 2.98 3i23B1 HIS 178 HD2 -0.13 0.02 -0.04 -0.04 6.97 6.77 3i23B1 HIS 178 HE1 -0.07 0.00 0.03 -0.04 7.75 7.67 3i23B1 LEU 179 H 0.05 0.27 -0.18 -0.55 8.37 7.96 3i23B1 LEU 179 HA 0.03 0.03 0.22 -0.75 4.35 3.87 3i23B1 LEU 179 HB2 0.09 0.08 0.10 -0.04 1.64 1.87 3i23B1 LEU 179 HB3 0.05 -0.01 0.06 -0.04 1.64 1.70 3i23B1 LEU 179 HG 0.12 0.17 -0.00 -0.04 1.64 1.89 3i23B1 LEU 179 HD13 0.14 -0.01 -0.12 -0.04 0.93 0.90 3i23B1 LEU 179 HD23 -0.04 -0.01 -0.13 -0.04 0.89 0.67 3i23B1 ASP 181 HA -0.04 -0.09 0.31 -0.75 4.63 4.05 3i23B1 ASP 181 HB2 -0.08 -0.01 0.11 -0.04 2.71 2.69 3i23B1 ASP 181 HB3 -0.06 0.06 0.06 -0.04 2.70 2.71 3i23B1 ARG 182 H -0.10 0.46 -0.56 -0.55 8.46 7.70 3i23B1 ARG 182 HA -0.17 0.02 0.40 -0.75 4.34 3.84 3i23B1 ARG 182 HB2 -1.36 -0.04 0.08 -0.04 1.90 0.55 3i23B1 ARG 182 HB3 -0.51 -0.09 -0.06 -0.04 1.80 1.10 3i23B1 ARG 182 HG2 -0.14 0.34 0.13 -0.04 1.67 1.96 3i23B1 ARG 182 HG3 -0.12 -0.03 0.10 -0.04 1.67 1.58 3i23B1 ARG 182 HD2 -1.38 -0.05 0.03 -0.04 3.22 1.78 3i23B1 ARG 182 HD3 -0.50 -0.06 -0.12 -0.04 3.22 2.51 3i23B1 ILE 184 HA 0.17 0.18 0.27 -0.75 4.18 4.04 3i23B1 ILE 184 HB 0.01 0.13 0.08 -0.04 1.89 2.07 3i23B1 ILE 184 HG12 0.07 0.02 -0.01 -0.04 1.49 1.53 3i23B1 ILE 184 HG13 0.01 -0.04 -0.03 -0.04 1.21 1.12 3i23B1 ILE 184 HG23 0.02 -0.02 -0.23 -0.04 0.93 0.67 3i23B1 ILE 184 HD13 0.10 0.02 -0.02 -0.04 0.88 0.94 3i23B1 ALA 185 H 0.00 0.58 -0.47 -0.55 8.40 7.97 3i23B1 ALA 185 HA -0.02 -0.04 0.44 -0.75 4.34 3.96 3i23B1 ALA 185 HB3 -0.03 0.01 0.06 -0.04 1.41 1.41 3i23B1 LEU 186 H -0.03 0.11 -0.07 -0.55 8.37 7.83 3i23B1 LEU 186 HA -0.19 0.23 0.95 -0.75 4.35 4.58 3i23B1 LEU 186 HB2 -0.16 0.06 0.04 -0.04 1.64 1.53 3i23B1 LEU 186 HB3 -0.28 0.03 0.15 -0.04 1.64 1.49 3i23B1 LEU 186 HG -1.53 -0.03 -0.28 -0.04 1.64 -0.25 3i23B1 LEU 186 HD13 -0.38 -0.01 0.04 -0.04 0.93 0.54 3i23B1 LEU 186 HD23 -0.40 -0.01 -0.01 -0.04 0.89 0.43 3i23B1 PHE 187 H -0.02 0.07 0.02 -0.55 8.34 7.86 3i23B1 PHE 187 HA -0.16 0.19 0.82 -0.75 4.62 4.72 3i23B1 PHE 187 HB2 -0.32 0.06 -0.04 -0.04 3.15 2.81 3i23B1 PHE 187 HB3 -0.82 -0.03 -0.03 -0.04 3.06 2.14 3i23B1 PHE 187 HD2 -0.13 0.03 -0.07 -0.04 7.28 7.07 3i23B1 PHE 187 HE2 -0.03 -0.01 -0.08 -0.04 7.38 7.21 3i23B1 PHE 187 HZ -0.04 -0.04 -0.09 -0.04 7.32 7.11 3i23B1 GLY 188 H 0.07 0.22 -0.05 -0.55 8.43 8.13 3i23B1 GLY 188 HA2 0.07 0.09 0.28 -0.51 4.01 3.94 3i23B1 GLY 188 HA3 0.11 0.08 0.59 -0.51 4.01 4.28 3i23B1 ARG 189 H 0.12 0.07 0.11 -0.55 8.46 8.20 3i23B1 ARG 189 HA 0.09 0.10 0.53 -0.75 4.34 4.30 3i23B1 ARG 189 HB2 0.04 -0.10 0.07 -0.04 1.90 1.87 3i23B1 ARG 189 HB3 0.05 0.00 0.14 -0.04 1.80 1.95 3i23B1 ARG 189 HG2 0.00 0.30 -0.14 -0.04 1.67 1.80 3i23B1 ARG 189 HG3 0.02 -0.09 0.00 -0.04 1.67 1.56 3i23B1 ARG 189 HD2 0.01 -0.11 -0.04 -0.04 3.22 3.04 3i23B1 ARG 189 HD3 0.01 0.08 -0.03 -0.04 3.22 3.25 3i23B1 PRO 190 HA -0.74 0.10 0.47 -0.51 4.44 3.76 3i23B1 PRO 190 HB2 -0.43 0.06 0.11 -0.04 2.28 1.98 3i23B1 PRO 190 HB3 -0.96 0.01 -0.05 -0.04 2.02 0.97 3i23B1 PRO 190 HG2 -0.12 -0.04 -0.14 -0.04 2.03 1.68 3i23B1 PRO 190 HG3 -0.13 0.01 -0.01 -0.04 2.03 1.85 3i23B1 PRO 190 HD2 -0.01 -0.01 0.16 -0.04 3.68 3.78 3i23B1 PRO 190 HD3 0.03 0.27 0.19 -0.04 3.65 4.09 3i23B1 ASP 191 H -0.25 0.58 0.43 -0.55 8.40 8.61 3i23B1 ASP 191 HA -0.07 0.18 0.75 -0.75 4.63 4.73 3i23B1 ASP 191 HB2 -0.07 -0.01 0.18 -0.04 2.71 2.76 3i23B1 ASP 191 HB3 -0.03 -0.02 0.07 -0.04 2.70 2.67 3i23B1 GLN 192 H -0.16 0.28 0.33 -0.55 8.47 8.37 3i23B1 GLN 192 HA -0.26 0.14 0.91 -0.75 4.36 4.40 3i23B1 GLN 192 HB2 -0.38 0.00 0.09 -0.04 2.15 1.83 3i23B1 GLN 192 HB3 -0.71 0.03 0.10 -0.04 2.02 1.39 3i23B1 GLN 192 HG2 -0.14 -0.07 -0.12 -0.04 2.40 2.02 3i23B1 GLN 192 HG3 -0.10 -0.05 0.08 -0.04 2.39 2.28 3i23B1 GLN 192 HE21 -0.20 -0.01 -0.04 -0.04 6.97 6.67 3i23B1 GLN 192 HE22 -0.18 0.03 -0.04 -0.04 7.69 7.46 3i23B1 VAL 193 H -0.14 0.60 0.40 -0.55 8.24 8.55 3i23B1 VAL 193 HA -0.17 0.37 1.09 -0.75 4.13 4.65 3i23B1 VAL 193 HB -0.09 -0.07 0.01 -0.04 2.12 1.93 3i23B1 VAL 193 HG13 -0.60 0.02 -0.17 -0.04 0.97 0.18 3i23B1 VAL 193 HG23 -0.06 -0.02 -0.24 -0.04 0.95 0.60 3i23B1 THR 194 H -0.25 0.44 0.40 -0.55 8.28 8.32 3i23B1 THR 194 HA -0.14 0.30 1.25 -0.75 4.39 5.04 3i23B1 THR 194 HB -0.03 0.06 0.15 -0.04 4.32 4.47 3i23B1 THR 194 HG23 0.06 -0.00 -0.02 -0.04 1.22 1.21 3i23B1 TYR 195 H 0.03 0.68 0.46 -0.55 8.29 8.91 3i23B1 TYR 195 HA -0.16 0.22 1.19 -0.75 4.56 5.05 3i23B1 TYR 195 HB2 -0.15 -0.05 0.16 -0.04 3.06 2.98 3i23B1 TYR 195 HB3 -0.31 -0.05 0.04 -0.04 2.98 2.62 3i23B1 TYR 195 HD2 -0.33 -0.03 -0.14 -0.04 7.15 6.61 3i23B1 TYR 195 HE2 0.02 0.04 -0.19 -0.04 6.85 6.67 3i23B1 ASP 196 H -0.01 0.34 0.07 -0.55 8.40 8.25 3i23B1 ASP 196 HA 0.06 0.11 0.75 -0.75 4.63 4.79 3i23B1 ASP 196 HB2 0.07 0.06 0.07 -0.04 2.71 2.87 3i23B1 ASP 196 HB3 0.11 0.05 0.32 -0.04 2.70 3.14 3i23B1 ILE 197 H 0.00 0.26 0.08 -0.55 8.25 8.05 3i23B1 ILE 197 HA 0.11 0.21 1.05 -0.75 4.18 4.79 3i23B1 ILE 197 HB -0.20 0.07 0.14 -0.04 1.89 1.86 3i23B1 ILE 197 HG12 -0.45 0.01 -0.06 -0.04 1.49 0.95 3i23B1 ILE 197 HG13 -0.23 -0.15 -0.17 -0.04 1.21 0.62 3i23B1 ILE 197 HG23 0.00 -0.00 0.03 -0.04 0.93 0.92 3i23B1 ILE 197 HD13 -0.94 0.05 -0.04 -0.04 0.88 -0.09 3i23B1 ARG 198 H 0.25 0.57 0.33 -0.55 8.46 9.06 3i23B1 ARG 198 HA 0.12 0.16 0.46 -0.75 4.34 4.33 3i23B1 ARG 198 HB2 0.05 -0.10 0.12 -0.04 1.90 1.93 3i23B1 ARG 198 HB3 0.07 0.27 -0.07 -0.04 1.80 2.02 3i23B1 ARG 198 HG2 0.23 -0.06 -0.40 -0.04 1.67 1.39 3i23B1 ARG 198 HG3 -0.01 -0.10 -0.36 -0.04 1.67 1.15 3i23B1 ARG 198 HD2 -0.05 0.03 -0.16 -0.04 3.22 3.00 3i23B1 ARG 198 HD3 0.02 0.07 -0.24 -0.04 3.22 3.02 3i23B1 ASN 199 H 0.06 0.38 0.08 -0.55 8.53 8.50 3i23B1 ASN 199 HA 0.10 -0.07 0.79 -0.75 4.76 4.82 3i23B1 ASN 199 HB2 0.06 0.21 -0.23 -0.04 2.88 2.87 3i23B1 ASN 199 HB3 0.03 0.11 -0.10 -0.04 2.79 2.79 3i23B1 ASN 199 HD21 -0.02 0.30 -0.02 -0.04 7.03 7.25 3i23B1 ASN 199 HD22 0.01 0.53 -0.24 -0.04 7.74 8.00 3i23B1 ASN 200 H 0.05 0.15 -0.01 -0.55 8.53 8.17 3i23B1 ASN 200 HA -0.03 0.21 0.59 -0.75 4.76 4.78 3i23B1 ASN 200 HB2 -0.04 0.07 0.20 -0.04 2.88 3.06 3i23B1 ASN 200 HB3 -0.14 0.05 0.04 -0.04 2.79 2.69 3i23B1 ASN 200 HD21 0.12 -0.05 0.02 -0.04 7.03 7.08 3i23B1 ASN 200 HD22 -0.25 0.07 -0.00 -0.04 7.74 7.52 3i23B1 GLU 201 H 0.01 -0.04 -0.71 -0.55 8.60 7.32 3i23B1 GLU 201 HA 0.00 0.23 0.85 -0.75 4.29 4.62 3i23B1 GLU 201 HB2 -0.00 0.01 0.03 -0.04 2.09 2.09 3i23B1 GLU 201 HB3 -0.00 0.05 -0.02 -0.04 1.99 1.98 3i23B1 GLU 201 HG2 0.01 0.10 -0.04 -0.04 2.34 2.36 3i23B1 GLU 201 HG3 0.02 -0.10 -0.55 -0.04 2.34 1.67 3i23B1 VAL 202 H 0.00 0.09 -0.09 -0.55 8.24 7.70 3i23B1 VAL 202 HA -0.00 0.19 0.79 -0.75 4.13 4.36 3i23B1 VAL 202 HB -0.01 0.01 0.17 -0.04 2.12 2.25 3i23B1 VAL 202 HG13 -0.00 0.00 0.00 -0.04 0.97 0.93 3i23B1 VAL 202 HG23 -0.01 0.03 -0.11 -0.04 0.95 0.81 3i23B1 SER 203 H 0.00 0.21 -0.01 -0.55 8.46 8.12 3i23B1 SER 203 HA 0.02 0.14 0.39 -0.75 4.49 4.28 3i23B1 SER 203 HB2 0.01 0.03 0.10 -0.04 3.95 4.06 3i23B1 SER 203 HB3 0.00 0.02 0.12 -0.04 3.93 4.04 3i23B1 GLU 204 H 0.00 -0.02 -0.43 -0.55 8.60 7.60 3i23B1 GLU 204 HA 0.01 0.23 0.85 -0.75 4.29 4.63 3i23B1 GLU 204 HB2 -0.00 -0.01 0.09 -0.04 2.09 2.12 3i23B1 GLU 204 HB3 0.00 0.00 -0.01 -0.04 1.99 1.94 3i23B1 GLU 204 HG2 -0.01 0.03 -0.14 -0.04 2.34 2.18 3i23B1 GLU 204 HG3 -0.00 0.00 -0.03 -0.04 2.34 2.27 3i23B1 ALA 205 H 0.00 0.50 -0.12 -0.55 8.40 8.23 3i23B1 ALA 205 HA -0.01 -0.07 -0.04 -0.75 4.34 3.46 3i23B1 ALA 205 HB3 -0.01 0.03 -0.34 -0.04 1.41 1.04 3i23B1 VAL 206 H -0.02 0.56 0.18 -0.55 8.24 8.42 3i23B1 VAL 206 HA -0.00 -0.01 0.25 -0.75 4.13 3.62 3i23B1 VAL 206 HB -0.00 -0.08 -0.16 -0.04 2.12 1.84 3i23B1 VAL 206 HG13 -0.05 0.03 -0.14 -0.04 0.97 0.78 3i23B1 VAL 206 HG23 -0.02 0.07 -0.11 -0.04 0.95 0.85 3i23B1 ASP 207 H 0.10 0.04 0.12 -0.55 8.40 8.11 3i23B1 ASP 207 HA 0.12 0.10 0.20 -0.75 4.63 4.29 3i23B1 ASP 207 HB2 0.22 0.18 0.27 -0.04 2.71 3.34 3i23B1 ASP 207 HB3 0.24 0.06 0.12 -0.04 2.70 3.08 3i23B1 ASN 208 H 0.14 0.28 0.48 -0.55 8.53 8.89 3i23B1 ASN 208 HA 0.07 0.13 0.81 -0.75 4.76 5.02 3i23B1 ASN 208 HB2 -0.26 -0.06 0.22 -0.04 2.88 2.74 3i23B1 ASN 208 HB3 -0.11 0.16 0.05 -0.04 2.79 2.85 3i23B1 ASN 208 HD21 0.04 -0.09 -0.02 -0.04 7.03 6.92 3i23B1 ASN 208 HD22 -0.03 0.00 0.07 -0.04 7.74 7.74 3i23B1 TYR 209 H 0.27 0.38 0.31 -0.55 8.29 8.70 3i23B1 TYR 209 HA 0.06 0.27 0.78 -0.75 4.56 4.91 3i23B1 TYR 209 HB2 0.07 -0.09 -0.08 -0.04 3.06 2.92 3i23B1 TYR 209 HB3 0.07 -0.05 -0.10 -0.04 2.98 2.86 3i23B1 TYR 209 HD2 0.03 -0.13 -0.15 -0.04 7.15 6.86 3i23B1 TYR 209 HE2 -0.00 0.02 -0.07 -0.04 6.85 6.75 3i23B1 PHE 210 H -1.12 0.57 0.34 -0.55 8.34 7.57 3i23B1 PHE 210 HA -0.20 0.35 0.71 -0.75 4.62 4.72 3i23B1 PHE 210 HB2 -0.31 0.05 0.10 -0.04 3.15 2.95 3i23B1 PHE 210 HB3 -0.08 -0.01 0.00 -0.04 3.06 2.93 3i23B1 PHE 210 HD2 -0.02 0.00 -0.35 -0.04 7.28 6.86 3i23B1 PHE 210 HE2 0.05 0.02 -0.46 -0.04 7.38 6.95 3i23B1 PHE 210 HZ 0.03 0.10 -0.36 -0.04 7.32 7.04 3i23B1 ASP 211 H 0.01 0.65 0.29 -0.55 8.40 8.80 3i23B1 ASP 211 HA -0.15 0.20 0.85 -0.75 4.63 4.78 3i23B1 ASP 211 HB2 0.05 -0.04 0.01 -0.04 2.71 2.69 3i23B1 ASP 211 HB3 0.08 -0.04 0.23 -0.04 2.70 2.93 3i23B1 VAL 212 H 0.04 0.73 0.26 -0.55 8.24 8.73 3i23B1 VAL 212 HA -0.15 0.27 1.19 -0.75 4.13 4.69 3i23B1 VAL 212 HB 0.05 0.01 0.17 -0.04 2.12 2.30 3i23B1 VAL 212 HG13 -0.17 0.05 -0.13 -0.04 0.97 0.68 3i23B1 VAL 212 HG23 -0.46 -0.05 -0.13 -0.04 0.95 0.27 3i23B1 ASP 213 H -0.18 0.33 0.27 -0.55 8.40 8.27 3i23B1 ASP 213 HA -0.15 0.27 0.96 -0.75 4.63 4.95 3i23B1 ASP 213 HB2 -0.18 -0.09 0.18 -0.04 2.71 2.59 3i23B1 ASP 213 HB3 -0.50 0.04 -0.13 -0.04 2.70 2.07 3i23B1 LEU 214 H -0.13 0.94 0.42 -0.55 8.37 9.06 3i23B1 LEU 214 HA -0.19 0.14 0.96 -0.75 4.35 4.50 3i23B1 LEU 214 HB2 0.04 -0.07 0.26 -0.04 1.64 1.83 3i23B1 LEU 214 HB3 -0.18 0.03 0.07 -0.04 1.64 1.52 3i23B1 LEU 214 HG 0.02 0.06 0.04 -0.04 1.64 1.72 3i23B1 LEU 214 HD13 0.08 0.01 -0.04 -0.04 0.93 0.94 3i23B1 LEU 214 HD23 -0.05 -0.03 -0.17 -0.04 0.89 0.61 3i23B1 HIS 215 H -0.15 0.67 0.40 -0.55 8.41 8.79 3i23B1 HIS 215 HA -0.08 0.18 0.88 -0.75 4.63 4.86 3i23B1 HIS 215 HB2 -0.17 -0.03 0.19 -0.04 3.26 3.21 3i23B1 HIS 215 HB3 -0.10 0.07 -0.00 -0.04 3.20 3.13 3i23B1 HIS 215 HD2 -0.13 -0.02 -0.11 -0.04 6.97 6.66 3i23B1 HIS 215 HE1 -0.02 0.01 -0.10 -0.04 7.75 7.59 3i23B1 TYR 216 H 0.16 0.77 0.19 -0.55 8.29 8.85 3i23B1 TYR 216 HA 0.01 0.05 0.93 -0.75 4.56 4.79 3i23B1 TYR 216 HB2 -0.06 -0.01 0.08 -0.04 3.06 3.02 3i23B1 TYR 216 HB3 -0.01 0.00 0.03 -0.04 2.98 2.96 3i23B1 TYR 216 HD2 -0.06 0.02 -0.20 -0.04 7.15 6.87 3i23B1 TYR 216 HE2 -0.00 0.01 -0.55 -0.04 6.85 6.27 3i23B1 GLY 217 H 0.04 0.12 0.07 -0.55 8.43 8.11 3i23B1 GLY 217 HA2 0.03 0.04 0.34 -0.51 4.01 3.91 3i23B1 GLY 217 HA3 0.06 0.00 0.54 -0.51 4.01 4.10 3i23B1 SER 218 H 0.03 0.05 0.26 -0.55 8.46 8.25 3i23B1 SER 218 HA 0.02 0.22 0.83 -0.75 4.49 4.81 3i23B1 SER 218 HB2 0.01 0.02 0.09 -0.04 3.95 4.04 3i23B1 SER 218 HB3 0.00 -0.03 0.00 -0.04 3.93 3.87 3i23B1 LYS 219 H 0.04 -0.05 0.19 -0.55 8.42 8.06 3i23B1 LYS 219 HA 0.03 0.14 0.76 -0.75 4.32 4.50 3i23B1 LYS 219 HB2 0.03 -0.01 0.18 -0.04 1.87 2.03 3i23B1 LYS 219 HB3 0.02 0.07 -0.01 -0.04 1.79 1.83 3i23B1 LYS 219 HG2 0.02 0.03 0.01 -0.04 1.46 1.49 3i23B1 LYS 219 HG3 0.02 -0.12 -0.01 -0.04 1.46 1.31 3i23B1 LYS 219 HD2 0.02 -0.01 0.05 -0.04 1.69 1.71 3i23B1 LYS 219 HD3 0.02 0.03 0.01 -0.04 1.68 1.70 3i23B1 LYS 219 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 3i23B1 LYS 219 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 3i23B1 LEU 220 H 0.06 0.27 0.16 -0.55 8.37 8.31 3i23B1 LEU 220 HA -0.00 0.50 1.12 -0.75 4.35 5.22 3i23B1 LEU 220 HB2 -0.07 0.21 0.01 -0.04 1.64 1.75 3i23B1 LEU 220 HB3 -0.02 -0.03 0.10 -0.04 1.64 1.65 3i23B1 LEU 220 HG -0.21 -0.04 -0.35 -0.04 1.64 1.01 3i23B1 LEU 220 HD13 -0.28 0.02 -0.45 -0.04 0.93 0.19 3i23B1 LEU 220 HD23 -0.77 -0.01 -0.10 -0.04 0.89 -0.03 3i23B1 LYS 221 H -0.04 0.33 0.08 -0.55 8.42 8.24 3i23B1 LYS 221 HA -0.04 0.22 0.75 -0.75 4.32 4.49 3i23B1 LYS 221 HB2 -0.09 0.03 -0.11 -0.04 1.87 1.66 3i23B1 LYS 221 HB3 -0.01 0.09 -0.02 -0.04 1.79 1.80 3i23B1 LYS 221 HG2 -0.10 -0.06 -0.38 -0.04 1.46 0.89 3i23B1 LYS 221 HG3 -0.36 -0.03 -0.23 -0.04 1.46 0.80 3i23B1 LYS 221 HD2 -0.08 -0.00 -0.12 -0.04 1.69 1.44 3i23B1 LYS 221 HD3 -0.00 0.03 -0.09 -0.04 1.68 1.58 3i23B1 LYS 221 HE2 -0.04 -0.02 -0.14 -0.04 2.99 2.75 3i23B1 LYS 221 HE3 -0.12 -0.04 -0.14 -0.04 2.99 2.65 3i23B1 VAL 222 H -0.02 0.66 0.31 -0.55 8.24 8.64 3i23B1 VAL 222 HA -0.02 0.26 1.16 -0.75 4.13 4.78 3i23B1 VAL 222 HB 0.12 -0.03 0.18 -0.04 2.12 2.36 3i23B1 VAL 222 HG13 0.13 0.00 -0.14 -0.04 0.97 0.92 3i23B1 VAL 222 HG23 -0.19 -0.01 -0.11 -0.04 0.95 0.61 3i23B1 LYS 223 H 0.00 0.71 0.44 -0.55 8.42 9.02 3i23B1 LYS 223 HA -0.05 0.30 1.05 -0.75 4.32 4.86 3i23B1 LYS 223 HB2 -0.04 -0.03 -0.05 -0.04 1.87 1.71 3i23B1 LYS 223 HB3 -0.01 -0.03 0.21 -0.04 1.79 1.93 3i23B1 LYS 223 HG2 -0.09 0.01 -0.35 -0.04 1.46 0.99 3i23B1 LYS 223 HG3 -0.06 -0.03 -0.18 -0.04 1.46 1.15 3i23B1 LYS 223 HD2 0.02 -0.01 -0.07 -0.04 1.69 1.58 3i23B1 LYS 223 HD3 -0.03 -0.04 -0.11 -0.04 1.68 1.47 3i23B1 LYS 223 HE2 -0.00 0.03 -0.10 -0.04 2.99 2.88 3i23B1 LYS 223 HE3 0.02 -0.02 -0.08 -0.04 2.99 2.87 3i23B1 VAL 224 H 0.02 0.63 0.41 -0.55 8.24 8.75 3i23B1 VAL 224 HA -0.01 0.26 0.97 -0.75 4.13 4.59 3i23B1 VAL 224 HB 0.23 -0.03 0.07 -0.04 2.12 2.35 3i23B1 VAL 224 HG13 0.08 0.03 -0.04 -0.04 0.97 0.99 3i23B1 VAL 224 HG23 0.23 0.03 0.10 -0.04 0.95 1.26 3i23B1 LYS 225 H -0.30 0.54 0.39 -0.55 8.42 8.50 3i23B1 LYS 225 HA -0.74 0.26 0.95 -0.75 4.32 4.04 3i23B1 LYS 225 HB2 -0.47 -0.02 -0.39 -0.04 1.87 0.95 3i23B1 LYS 225 HB3 -1.41 -0.02 -0.05 -0.04 1.79 0.27 3i23B1 LYS 225 HG2 -0.71 -0.10 -0.13 -0.04 1.46 0.48 3i23B1 LYS 225 HG3 -0.61 0.25 0.26 -0.04 1.46 1.32 3i23B1 LYS 225 HD2 -0.24 -0.01 -0.07 -0.04 1.69 1.34 3i23B1 LYS 225 HD3 -0.39 -0.02 -0.10 -0.04 1.68 1.13 3i23B1 LYS 225 HE2 -0.04 -0.04 -0.08 -0.04 2.99 2.79 3i23B1 LYS 225 HE3 -0.04 -0.01 -0.06 -0.04 2.99 2.85 3i23B1 THR 226 H -1.26 0.55 0.40 -0.55 8.28 7.42 3i23B1 THR 226 HA -0.48 0.14 0.64 -0.75 4.39 3.94 3i23B1 THR 226 HB -1.13 -0.16 -0.08 -0.04 4.32 2.92 3i23B1 THR 226 HG23 0.00 0.05 -0.07 -0.04 1.22 1.16 3i23B1 ASN 227 H -0.14 0.35 0.27 -0.55 8.53 8.46 3i23B1 ASN 227 HA 0.17 0.11 0.75 -0.75 4.76 5.04 3i23B1 ASN 227 HB2 0.05 0.12 -0.21 -0.04 2.88 2.79 3i23B1 ASN 227 HB3 0.12 -0.01 0.01 -0.04 2.79 2.88 3i23B1 ASN 227 HD21 0.21 0.05 -0.03 -0.04 7.03 7.22 3i23B1 ASN 227 HD22 0.29 0.04 -0.07 -0.04 7.74 7.96 3i23B1 HIS 228 H 0.32 0.24 0.19 -0.55 8.41 8.61 3i23B1 HIS 228 HA 0.21 0.15 0.84 -0.75 4.63 5.08 3i23B1 HIS 228 HB2 0.05 -0.02 0.12 -0.04 3.26 3.38 3i23B1 HIS 228 HB3 0.00 0.03 0.09 -0.04 3.20 3.28 3i23B1 HIS 228 HD2 -0.21 0.01 0.03 -0.04 6.97 6.75 3i23B1 HIS 228 HE1 0.11 -0.02 -0.04 -0.04 7.75 7.74 3i23B1 SER 229 H 0.19 0.05 -0.32 -0.55 8.46 7.82 3i23B1 SER 229 HA 0.07 0.15 0.84 -0.75 4.49 4.79 3i23B1 SER 229 HB2 0.12 -0.05 0.09 -0.04 3.95 4.08 3i23B1 SER 229 HB3 0.14 0.04 0.20 -0.04 3.93 4.27 3i23B1 VAL 230 H 0.26 0.69 -0.03 -0.55 8.24 8.62 3i23B1 VAL 230 HA 0.19 0.16 0.90 -0.75 4.13 4.62 3i23B1 VAL 230 HB 0.19 -0.01 -0.01 -0.04 2.12 2.24 3i23B1 VAL 230 HG13 0.20 -0.01 -0.34 -0.04 0.97 0.77 3i23B1 VAL 230 HG23 0.26 -0.03 -0.19 -0.04 0.95 0.95 3i23B1 ALA 231 H 0.08 0.15 0.01 -0.55 8.40 8.09 3i23B1 ALA 231 HA -0.11 0.14 0.59 -0.75 4.34 4.21 3i23B1 ALA 231 HB3 -0.29 0.00 0.03 -0.04 1.41 1.12 3i23B1 SER 232 H -0.02 0.05 -0.06 -0.55 8.46 7.88 3i23B1 SER 232 HA -0.03 0.21 0.81 -0.75 4.49 4.73 3i23B1 SER 232 HB2 -0.08 -0.06 0.14 -0.04 3.95 3.92 3i23B1 SER 232 HB3 -0.06 0.09 0.02 -0.04 3.93 3.94 3i23B1 PRO 233 HA 0.12 -0.08 0.25 -0.51 4.44 4.22 3i23B1 PRO 233 HB2 0.14 0.02 -0.01 -0.04 2.28 2.38 3i23B1 PRO 233 HB3 0.09 0.00 0.04 -0.04 2.02 2.11 3i23B1 PRO 233 HG2 0.05 0.00 0.04 -0.04 2.03 2.08 3i23B1 PRO 233 HG3 0.05 0.04 -0.05 -0.04 2.03 2.03 3i23B1 PRO 233 HD2 0.02 0.07 0.15 -0.04 3.68 3.87 3i23B1 PRO 233 HD3 0.01 0.49 0.11 -0.04 3.65 4.22 3i23B1 TYR 234 H 0.27 -0.01 0.07 -0.55 8.29 8.07 3i23B1 TYR 234 HA -0.05 0.13 0.58 -0.75 4.56 4.46 3i23B1 TYR 234 HB2 -0.55 -0.02 -0.03 -0.04 3.06 2.42 3i23B1 TYR 234 HB3 -0.49 0.10 0.10 -0.04 2.98 2.64 3i23B1 TYR 234 HD2 -0.11 -0.04 -0.02 -0.04 7.15 6.94 3i23B1 TYR 234 HE2 0.07 -0.04 -0.07 -0.04 6.85 6.78 3i23B1 PRO 235 HA -1.06 0.00 0.46 -0.51 4.44 3.33 3i23B1 PRO 235 HB2 -0.34 0.11 -0.11 -0.04 2.28 1.90 3i23B1 PRO 235 HB3 -0.73 -0.05 -0.02 -0.04 2.02 1.18 3i23B1 PRO 235 HG2 -0.28 0.03 0.03 -0.04 2.03 1.77 3i23B1 PRO 235 HG3 -0.94 0.04 -0.03 -0.04 2.03 1.06 3i23B1 PRO 235 HD2 -0.16 0.09 0.11 -0.04 3.68 3.68 3i23B1 PRO 235 HD3 -0.09 0.11 0.12 -0.04 3.65 3.75 3i23B1 ARG 236 H -0.16 0.33 0.48 -0.55 8.46 8.56 3i23B1 ARG 236 HA -0.13 -0.04 0.44 -0.75 4.34 3.85 3i23B1 ARG 236 HB2 0.00 -0.15 -0.00 -0.04 1.90 1.71 3i23B1 ARG 236 HB3 0.13 0.13 0.05 -0.04 1.80 2.07 3i23B1 ARG 236 HG2 0.09 -0.01 -0.05 -0.04 1.67 1.66 3i23B1 ARG 236 HG3 0.01 0.00 -0.01 -0.04 1.67 1.63 3i23B1 ARG 236 HD2 -0.10 0.05 0.05 -0.04 3.22 3.18 3i23B1 ARG 236 HD3 -0.04 -0.11 -0.10 -0.04 3.22 2.93 3i23B1 PHE 237 H -0.01 0.37 0.10 -0.55 8.34 8.25 3i23B1 PHE 237 HA 0.02 0.29 0.91 -0.75 4.62 5.09 3i23B1 PHE 237 HB2 0.04 -0.06 -0.01 -0.04 3.15 3.09 3i23B1 PHE 237 HB3 0.10 0.01 -0.09 -0.04 3.06 3.04 3i23B1 PHE 237 HD2 0.10 -0.06 -0.17 -0.04 7.28 7.11 3i23B1 PHE 237 HE2 0.17 -0.08 -0.09 -0.04 7.38 7.34 3i23B1 PHE 237 HZ 0.23 0.00 0.00 -0.04 7.32 7.52 3i23B1 ILE 238 H 0.17 0.46 0.31 -0.55 8.25 8.64 3i23B1 ILE 238 HA -0.07 0.18 0.99 -0.75 4.18 4.52 3i23B1 ILE 238 HB -0.01 -0.03 0.16 -0.04 1.89 1.97 3i23B1 ILE 238 HG12 -0.13 -0.01 0.11 -0.04 1.49 1.42 3i23B1 ILE 238 HG13 -0.14 0.02 -0.43 -0.04 1.21 0.62 3i23B1 ILE 238 HG23 -0.14 -0.01 -0.15 -0.04 0.93 0.59 3i23B1 ILE 238 HD13 -0.03 -0.01 -0.03 -0.04 0.88 0.76 3i23B1 VAL 239 H -0.10 0.53 0.38 -0.55 8.24 8.49 3i23B1 VAL 239 HA 0.02 0.31 1.09 -0.75 4.13 4.79 3i23B1 VAL 239 HB 0.16 -0.08 0.07 -0.04 2.12 2.23 3i23B1 VAL 239 HG13 0.10 0.01 -0.09 -0.04 0.97 0.95 3i23B1 VAL 239 HG23 0.19 -0.00 -0.22 -0.04 0.95 0.88 3i23B1 HIS 240 H 0.09 0.57 0.38 -0.55 8.41 8.91 3i23B1 HIS 240 HA 0.10 0.20 1.06 -0.75 4.63 5.24 3i23B1 HIS 240 HB2 0.06 -0.05 0.13 -0.04 3.26 3.36 3i23B1 HIS 240 HB3 0.07 0.09 0.07 -0.04 3.20 3.39 3i23B1 HIS 240 HD2 0.05 -0.01 -0.14 -0.04 6.97 6.83 3i23B1 HIS 240 HE1 0.05 -0.03 -0.02 -0.04 7.75 7.71 3i23B1 GLY 241 H 0.20 0.81 0.40 -0.55 8.43 9.29 3i23B1 GLY 241 HA2 0.09 0.16 1.04 -0.51 4.01 4.80 3i23B1 GLY 241 HA3 0.10 0.07 0.25 -0.51 4.01 3.93 3i23B1 SER 242 H 0.07 0.18 0.31 -0.55 8.46 8.47 3i23B1 SER 242 HA 0.06 0.08 0.56 -0.75 4.49 4.44 3i23B1 SER 242 HB2 0.03 0.02 0.12 -0.04 3.95 4.08 3i23B1 SER 242 HB3 0.04 0.04 0.24 -0.04 3.93 4.21 3i23B1 ASN 243 H 0.09 0.44 -0.16 -0.55 8.53 8.35 3i23B1 ASN 243 HA 0.03 0.21 0.85 -0.75 4.76 5.09 3i23B1 ASN 243 HB2 0.13 -0.05 -0.02 -0.04 2.88 2.90 3i23B1 ASN 243 HB3 0.14 0.04 0.14 -0.04 2.79 3.08 3i23B1 ASN 243 HD21 0.04 -0.06 -0.02 -0.04 7.03 6.94 3i23B1 ASN 243 HD22 0.07 0.19 -0.07 -0.04 7.74 7.88 3i23B1 GLY 244 H 0.17 0.17 -0.11 -0.55 8.43 8.11 3i23B1 GLY 244 HA2 0.34 0.11 0.41 -0.51 4.01 4.36 3i23B1 GLY 244 HA3 0.32 0.05 0.64 -0.51 4.01 4.52 3i23B1 SER 245 H 0.26 0.56 0.34 -0.55 8.46 9.07 3i23B1 SER 245 HA 0.17 0.23 1.00 -0.75 4.49 5.15 3i23B1 SER 245 HB2 0.18 -0.03 0.09 -0.04 3.95 4.15 3i23B1 SER 245 HB3 0.05 0.05 0.20 -0.04 3.93 4.18 3i23B1 PHE 246 H 0.05 0.54 0.30 -0.55 8.34 8.68 3i23B1 PHE 246 HA 0.01 0.30 0.71 -0.75 4.62 4.88 3i23B1 PHE 246 HB2 -0.01 -0.01 -0.17 -0.04 3.15 2.92 3i23B1 PHE 246 HB3 -0.01 -0.05 0.01 -0.04 3.06 2.96 3i23B1 PHE 246 HD2 -0.02 -0.02 -0.31 -0.04 7.28 6.89 3i23B1 PHE 246 HE2 -0.04 0.04 -0.24 -0.04 7.38 7.10 3i23B1 PHE 246 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.22 3i23B1 ILE 247 H -0.35 0.52 0.28 -0.55 8.25 8.15 3i23B1 ILE 247 HA -0.24 0.23 1.07 -0.75 4.18 4.48 3i23B1 ILE 247 HB -0.08 0.01 0.18 -0.04 1.89 1.96 3i23B1 ILE 247 HG12 -0.04 -0.01 -0.10 -0.04 1.49 1.30 3i23B1 ILE 247 HG13 -0.00 0.00 -0.00 -0.04 1.21 1.17 3i23B1 ILE 247 HG23 -0.16 -0.00 -0.02 -0.04 0.93 0.70 3i23B1 ILE 247 HD13 -0.12 0.07 -0.06 -0.04 0.88 0.72 3i23B1 LYS 248 H -0.24 0.62 0.26 -0.55 8.42 8.50 3i23B1 LYS 248 HA -0.15 0.20 1.09 -0.75 4.32 4.71 3i23B1 LYS 248 HB2 -0.34 -0.03 -0.12 -0.04 1.87 1.35 3i23B1 LYS 248 HB3 0.10 -0.09 0.17 -0.04 1.79 1.92 3i23B1 LYS 248 HG2 0.02 -0.08 0.16 -0.04 1.46 1.52 3i23B1 LYS 248 HG3 0.18 -0.00 0.05 -0.04 1.46 1.65 3i23B1 LYS 248 HD2 0.14 -0.11 -0.22 -0.04 1.69 1.45 3i23B1 LYS 248 HD3 0.13 0.29 0.01 -0.04 1.68 2.06 3i23B1 LYS 248 HE2 0.20 -0.10 0.08 -0.04 2.99 3.13 3i23B1 LYS 248 HE3 0.16 -0.22 -0.02 -0.04 2.99 2.87 3i23B1 TYR 249 H 0.22 0.29 0.15 -0.55 8.29 8.40 3i23B1 TYR 249 HA 0.02 -0.14 0.91 -0.75 4.56 4.60 3i23B1 TYR 249 HB2 0.14 0.09 0.09 -0.04 3.06 3.34 3i23B1 TYR 249 HB3 0.16 -0.00 0.03 -0.04 2.98 3.13 3i23B1 TYR 249 HD2 0.01 0.04 -0.09 -0.04 7.15 7.07 3i23B1 TYR 249 HE2 -0.02 0.11 -0.23 -0.04 6.85 6.67 3i23B1 GLY 250 H 0.07 0.06 0.13 -0.55 8.43 8.15 3i23B1 GLY 250 HA2 -0.42 -0.07 0.45 -0.51 4.01 3.46 3i23B1 GLY 250 HA3 -0.63 0.22 0.64 -0.51 4.01 3.72 3i23B1 GLU 251 H -0.17 0.09 0.15 -0.55 8.60 8.12 3i23B1 GLU 251 HA 0.02 0.19 0.78 -0.75 4.29 4.52 3i23B1 GLU 251 HB2 0.00 -0.05 0.19 -0.04 2.09 2.20 3i23B1 GLU 251 HB3 -0.05 0.02 0.10 -0.04 1.99 2.02 3i23B1 GLU 251 HG2 -0.07 -0.04 0.04 -0.04 2.34 2.24 3i23B1 GLU 251 HG3 -0.03 0.07 -0.41 -0.04 2.34 1.93 3i23B1 ASP 252 H 0.06 0.12 0.20 -0.55 8.40 8.23 3i23B1 ASP 252 HA 0.02 0.12 0.55 -0.75 4.63 4.56 3i23B1 ASP 252 HB2 0.10 -0.07 0.24 -0.04 2.71 2.95 3i23B1 ASP 252 HB3 0.11 0.06 0.21 -0.04 2.70 3.03 3i23B1 GLN 253 H -0.06 0.22 0.17 -0.55 8.47 8.25 3i23B1 GLN 253 HA -0.01 0.19 0.85 -0.75 4.36 4.64 3i23B1 GLN 253 HB2 -0.10 0.06 0.05 -0.04 2.15 2.11 3i23B1 GLN 253 HB3 -0.04 0.01 0.12 -0.04 2.02 2.06 3i23B1 GLN 253 HG2 -0.04 0.06 0.00 -0.04 2.40 2.39 3i23B1 GLN 253 HG3 -0.02 0.08 0.02 -0.04 2.39 2.43 3i23B1 GLN 253 HE21 -0.06 -0.03 -0.01 -0.04 6.97 6.83 3i23B1 GLN 253 HE22 -0.11 0.07 0.01 -0.04 7.69 7.62 3i23B1 GLN 254 H -0.11 0.08 -0.15 -0.55 8.47 7.75 3i23B1 GLN 254 HA -0.51 0.12 0.39 -0.75 4.36 3.61 3i23B1 GLN 254 HB2 -0.13 -0.03 0.02 -0.04 2.15 1.97 3i23B1 GLN 254 HB3 0.08 0.10 0.04 -0.04 2.02 2.19 3i23B1 GLN 254 HG2 -0.37 0.11 0.04 -0.04 2.40 2.14 3i23B1 GLN 254 HG3 -0.23 -0.14 0.09 -0.04 2.39 2.07 3i23B1 GLN 254 HE21 -0.50 0.11 -0.15 -0.04 6.97 6.39 3i23B1 GLN 254 HE22 -0.27 -0.11 0.04 -0.04 7.69 7.30 3i23B1 GLU 255 H 0.14 0.12 -0.35 -0.55 8.60 7.96 3i23B1 GLU 255 HA 0.24 0.17 0.58 -0.75 4.29 4.53 3i23B1 GLU 255 HB2 0.34 0.00 0.04 -0.04 2.09 2.43 3i23B1 GLU 255 HB3 0.18 0.02 0.07 -0.04 1.99 2.22 3i23B1 GLU 255 HG2 0.19 0.02 -0.25 -0.04 2.34 2.25 3i23B1 GLU 255 HG3 0.34 0.02 -0.01 -0.04 2.34 2.65 3i23B1 ASN 256 H 0.08 0.13 -0.04 -0.55 8.53 8.15 3i23B1 ASN 256 HA 0.08 0.09 0.41 -0.75 4.76 4.58 3i23B1 ASN 256 HB2 0.03 0.04 0.06 -0.04 2.88 2.97 3i23B1 ASN 256 HB3 0.04 0.05 0.06 -0.04 2.79 2.91 3i23B1 ASN 256 HD21 0.04 0.01 0.02 -0.04 7.03 7.06 3i23B1 ASN 256 HD22 0.02 0.02 0.02 -0.04 7.74 7.76 3i23B1 ASP 257 H 0.05 0.15 -0.72 -0.55 8.40 7.33 3i23B1 ASP 257 HA 0.06 0.11 0.57 -0.75 4.63 4.62 3i23B1 ASP 257 HB2 -0.08 0.04 0.14 -0.04 2.71 2.77 3i23B1 ASP 257 HB3 0.32 0.08 -0.05 -0.04 2.70 3.00 3i23B1 LEU 258 H 0.17 0.44 0.11 -0.55 8.37 8.54 3i23B1 LEU 258 HA 0.08 0.23 0.51 -0.75 4.35 4.41 3i23B1 LEU 258 HB2 0.06 -0.05 0.23 -0.04 1.64 1.84 3i23B1 LEU 258 HB3 -0.04 -0.00 0.10 -0.04 1.64 1.66 3i23B1 LEU 258 HG 0.37 0.21 0.26 -0.04 1.64 2.45 3i23B1 LEU 258 HD13 0.20 0.01 0.02 -0.04 0.93 1.12 3i23B1 LEU 258 HD23 -0.10 0.06 0.11 -0.04 0.89 0.91 3i23B1 LYS 259 H 0.08 0.68 -0.17 -0.55 8.42 8.46 3i23B1 LYS 259 HA 0.04 0.06 0.49 -0.75 4.32 4.15 3i23B1 LYS 259 HB2 0.08 0.00 0.07 -0.04 1.87 1.97 3i23B1 LYS 259 HB3 0.07 -0.05 0.12 -0.04 1.79 1.89 3i23B1 LYS 259 HG2 0.08 -0.04 -0.01 -0.04 1.46 1.45 3i23B1 LYS 259 HG3 0.09 0.08 0.04 -0.04 1.46 1.64 3i23B1 LYS 259 HD2 0.17 -0.06 -0.06 -0.04 1.69 1.70 3i23B1 LYS 259 HD3 0.13 -0.07 -0.21 -0.04 1.68 1.50 3i23B1 LYS 259 HE2 0.09 0.04 -0.01 -0.04 2.99 3.06 3i23B1 LYS 259 HE3 0.09 -0.01 -0.01 -0.04 2.99 3.03 3i23B1 ALA 260 H 0.06 0.28 -0.97 -0.55 8.40 7.22 3i23B1 ALA 260 HA 0.03 0.12 0.81 -0.75 4.34 4.54 3i23B1 ALA 260 HB3 0.04 0.02 0.13 -0.04 1.41 1.56 3i23B1 GLY 261 H 0.03 0.32 -0.18 -0.55 8.43 8.05 3i23B1 GLY 261 HA2 0.00 0.03 0.33 -0.51 4.01 3.87 3i23B1 GLY 261 HA3 0.01 0.07 0.59 -0.51 4.01 4.16 3i23B1 ILE 262 H 0.07 0.67 -0.04 -0.55 8.25 8.40 3i23B1 ILE 262 HA 0.03 0.20 0.61 -0.75 4.18 4.26 3i23B1 ILE 262 HB 0.24 -0.11 -0.05 -0.04 1.89 1.92 3i23B1 ILE 262 HG12 0.06 0.03 -0.14 -0.04 1.49 1.40 3i23B1 ILE 262 HG13 0.07 0.06 -0.20 -0.04 1.21 1.09 3i23B1 ILE 262 HG23 0.19 -0.01 -0.05 -0.04 0.93 1.02 3i23B1 ILE 262 HD13 0.06 -0.03 -0.02 -0.04 0.88 0.86 3i23B1 PRO 264 HA -1.83 -0.08 0.17 -0.51 4.44 2.18 3i23B1 PRO 264 HB2 -0.50 0.17 -0.06 -0.04 2.28 1.85 3i23B1 PRO 264 HB3 -0.65 -0.10 0.04 -0.04 2.02 1.27 3i23B1 PRO 264 HG2 -1.41 -0.02 -0.33 -0.04 2.03 0.23 3i23B1 PRO 264 HG3 -1.47 -0.08 0.08 -0.04 2.03 0.53 3i23B1 PRO 264 HD2 -0.47 0.14 -0.05 -0.04 3.68 3.25 3i23B1 PRO 264 HD3 -0.57 0.04 -0.48 -0.04 3.65 2.60 3i23B1 ASP 265 H -0.30 0.18 0.18 -0.55 8.40 7.91 3i23B1 ASP 265 HA -0.10 0.21 0.84 -0.75 4.63 4.83 3i23B1 ASP 265 HB2 -0.07 -0.03 0.15 -0.04 2.71 2.73 3i23B1 ASP 265 HB3 -0.10 0.08 0.09 -0.04 2.70 2.73 3i23B1 ALA 266 H -0.18 -0.01 -0.13 -0.55 8.40 7.53 3i23B1 ALA 266 HA -0.01 0.10 0.44 -0.75 4.34 4.11 3i23B1 ALA 266 HB3 0.06 -0.00 0.01 -0.04 1.41 1.43 3i23B1 PRO 267 HA 0.05 0.04 0.50 -0.51 4.44 4.51 3i23B1 PRO 267 HB2 0.03 0.02 0.01 -0.04 2.28 2.30 3i23B1 PRO 267 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 3i23B1 PRO 267 HG2 0.04 0.02 0.13 -0.04 2.03 2.18 3i23B1 PRO 267 HG3 0.02 0.03 0.09 -0.04 2.03 2.13 3i23B1 PRO 267 HD2 0.03 0.05 0.19 -0.04 3.68 3.91 3i23B1 PRO 267 HD3 0.01 0.16 0.21 -0.04 3.65 4.00 3i23B1 GLY 268 H 0.07 0.16 0.18 -0.55 8.43 8.29 3i23B1 GLY 268 HA2 0.06 0.01 0.29 -0.51 4.01 3.86 3i23B1 GLY 268 HA3 0.05 0.10 0.50 -0.51 4.01 4.15 3i23B1 PHE 269 H 0.20 0.29 -0.12 -0.55 8.34 8.15 3i23B1 PHE 269 HA 0.01 0.02 0.47 -0.75 4.62 4.37 3i23B1 PHE 269 HB2 -0.02 0.08 -0.16 -0.04 3.15 3.02 3i23B1 PHE 269 HB3 -0.01 0.13 0.03 -0.04 3.06 3.17 3i23B1 PHE 269 HD2 -0.00 0.03 -0.19 -0.04 7.28 7.08 3i23B1 PHE 269 HE2 0.03 0.01 -0.06 -0.04 7.38 7.32 3i23B1 PHE 269 HZ 0.00 0.07 0.13 -0.04 7.32 7.49 3i23B1 GLY 270 H -0.53 0.11 0.14 -0.55 8.43 7.61 3i23B1 GLY 270 HA2 -0.23 -0.19 0.38 -0.51 4.01 3.46 3i23B1 GLY 270 HA3 -0.03 0.42 0.61 -0.51 4.01 4.50 3i23B1 GLU 271 H -0.03 0.32 -0.43 -0.55 8.60 7.92 3i23B1 GLU 271 HA 0.06 0.09 0.66 -0.75 4.29 4.35 3i23B1 GLU 271 HB2 0.04 0.12 0.04 -0.04 2.09 2.25 3i23B1 GLU 271 HB3 0.07 0.06 -0.05 -0.04 1.99 2.04 3i23B1 GLU 271 HG2 0.06 0.02 -0.09 -0.04 2.34 2.30 3i23B1 GLU 271 HG3 0.06 0.06 -0.35 -0.04 2.34 2.07 3i23B1 ASP 272 H 0.13 0.19 0.10 -0.55 8.40 8.27 3i23B1 ASP 272 HA 0.11 0.01 0.43 -0.75 4.63 4.42 3i23B1 ASP 272 HB2 0.16 -0.01 0.03 -0.04 2.71 2.84 3i23B1 ASP 272 HB3 0.40 -0.01 -0.06 -0.04 2.70 2.98 3i23B1 SER 273 H 0.19 0.09 0.13 -0.55 8.46 8.32 3i23B1 SER 273 HA 0.00 0.11 0.53 -0.75 4.49 4.38 3i23B1 SER 273 HB2 0.30 0.06 0.17 -0.04 3.95 4.44 3i23B1 SER 273 HB3 -0.01 -0.00 0.09 -0.04 3.93 3.96 3i23B1 PRO 274 HA -1.90 0.04 0.21 -0.51 4.44 2.28 3i23B1 PRO 274 HB2 -0.25 0.01 0.12 -0.04 2.28 2.13 3i23B1 PRO 274 HB3 -0.34 0.01 0.11 -0.04 2.02 1.76 3i23B1 PRO 274 HG2 -0.11 0.00 0.09 -0.04 2.03 1.97 3i23B1 PRO 274 HG3 -0.19 0.05 0.07 -0.04 2.03 1.93 3i23B1 PRO 274 HD2 -0.13 0.06 0.19 -0.04 3.68 3.76 3i23B1 PRO 274 HD3 -0.08 0.24 0.28 -0.04 3.65 4.04 3i23B1 TYR 276 HA 0.04 -0.11 0.28 -0.75 4.56 4.01 3i23B1 TYR 276 HB2 0.05 -0.02 0.12 -0.04 3.06 3.16 3i23B1 TYR 276 HB3 0.10 0.11 0.17 -0.04 2.98 3.32 3i23B1 TYR 276 HD2 0.04 -0.01 -0.04 -0.04 7.15 7.09 3i23B1 TYR 276 HE2 -0.00 -0.01 -0.01 -0.04 6.85 6.79 3i23B1 TYR 277 H 0.01 0.40 -0.71 -0.55 8.29 7.43 3i23B1 TYR 277 HA 0.11 -0.07 0.46 -0.75 4.56 4.31 3i23B1 TYR 277 HB2 0.05 0.01 0.17 -0.04 3.06 3.25 3i23B1 TYR 277 HB3 0.09 0.02 0.03 -0.04 2.98 3.08 3i23B1 TYR 277 HD2 0.07 -0.01 -0.15 -0.04 7.15 7.02 3i23B1 TYR 277 HE2 0.05 -0.01 -0.18 -0.04 6.85 6.67 3i23B1 GLY 278 H 0.21 0.06 0.30 -0.55 8.43 8.45 3i23B1 GLY 278 HA2 -0.11 0.14 0.73 -0.51 4.01 4.26 3i23B1 GLY 278 HA3 -0.30 -0.06 0.38 -0.51 4.01 3.52 3i23B1 GLU 279 H -0.28 0.47 0.38 -0.55 8.60 8.62 3i23B1 GLU 279 HA 0.12 0.21 1.17 -0.75 4.29 5.04 3i23B1 GLU 279 HB2 0.01 -0.09 0.12 -0.04 2.09 2.09 3i23B1 GLU 279 HB3 0.05 0.05 -0.05 -0.04 1.99 2.00 3i23B1 GLU 279 HG2 0.08 -0.02 -0.17 -0.04 2.34 2.18 3i23B1 GLU 279 HG3 0.05 0.14 -0.24 -0.04 2.34 2.24 3i23B1 VAL 280 H 0.14 0.52 0.30 -0.55 8.24 8.66 3i23B1 VAL 280 HA 0.23 0.30 1.02 -0.75 4.13 4.93 3i23B1 VAL 280 HB -0.04 -0.01 0.03 -0.04 2.12 2.05 3i23B1 VAL 280 HG13 0.12 -0.01 -0.09 -0.04 0.97 0.95 3i23B1 VAL 280 HG23 -0.12 0.03 -0.03 -0.04 0.95 0.79 3i23B1 THR 281 H 0.21 0.51 0.20 -0.55 8.28 8.65 3i23B1 THR 281 HA 0.18 0.28 0.92 -0.75 4.39 5.02 3i23B1 THR 281 HB 0.15 -0.10 0.22 -0.04 4.32 4.56 3i23B1 THR 281 HG23 0.03 -0.01 -0.04 -0.04 1.22 1.16 3i23B1 TYR 282 H 0.24 0.54 0.29 -0.55 8.29 8.81 3i23B1 TYR 282 HA 0.27 0.28 1.09 -0.75 4.56 5.44 3i23B1 TYR 282 HB2 0.05 0.13 -0.21 -0.04 3.06 2.99 3i23B1 TYR 282 HB3 0.07 -0.13 -0.30 -0.04 2.98 2.58 3i23B1 TYR 282 HD2 -0.04 0.07 -0.21 -0.04 7.15 6.93 3i23B1 TYR 282 HE2 -0.11 -0.03 -0.13 -0.04 6.85 6.54 3i23B1 ARG 283 H -0.08 0.61 0.31 -0.55 8.46 8.75 3i23B1 ARG 283 HA -0.56 0.37 1.08 -0.75 4.34 4.47 3i23B1 ARG 283 HB2 -0.79 -0.01 -0.18 -0.04 1.90 0.88 3i23B1 ARG 283 HB3 -2.13 -0.06 -0.14 -0.04 1.80 -0.57 3i23B1 ARG 283 HG2 -0.62 0.12 0.15 -0.04 1.67 1.27 3i23B1 ARG 283 HG3 -0.30 -0.04 0.25 -0.04 1.67 1.54 3i23B1 ARG 283 HD2 -0.38 -0.00 0.02 -0.04 3.22 2.82 3i23B1 ARG 283 HD3 -0.27 -0.03 0.02 -0.04 3.22 2.90 3i23B1 ASN 284 H -0.29 0.41 0.17 -0.55 8.53 8.28 3i23B1 ASN 284 HA 0.06 0.19 0.49 -0.75 4.76 4.75 3i23B1 ASN 284 HB2 0.02 -0.09 0.22 -0.04 2.88 2.99 3i23B1 ASN 284 HB3 -0.02 0.10 0.11 -0.04 2.79 2.93 3i23B1 ASN 284 HD21 -0.06 -0.01 -0.00 -0.04 7.03 6.92 3i23B1 ASN 284 HD22 -0.04 0.09 0.00 -0.04 7.74 7.75 3i23B1 GLY 285 H -0.00 0.16 0.18 -0.55 8.43 8.22 3i23B1 GLY 285 HA2 -0.04 0.19 0.45 -0.51 4.01 4.09 3i23B1 GLY 285 HA3 -0.02 0.05 0.36 -0.51 4.01 3.89 3i23B1 ASN 286 H -0.05 0.02 -0.24 -0.55 8.53 7.71 3i23B1 ASN 286 HA -0.04 0.16 0.52 -0.75 4.76 4.65 3i23B1 ASN 286 HB2 -0.05 -0.08 0.02 -0.04 2.88 2.73 3i23B1 ASN 286 HB3 -0.03 0.05 0.12 -0.04 2.79 2.89 3i23B1 ASN 286 HD21 -0.01 0.05 0.02 -0.04 7.03 7.05 3i23B1 ASN 286 HD22 -0.02 -0.04 0.04 -0.04 7.74 7.68 3i23B1 GLY 287 H -0.13 0.36 -0.67 -0.55 8.43 7.45 3i23B1 GLY 287 HA2 -0.23 0.12 0.19 -0.51 4.01 3.58 3i23B1 GLY 287 HA3 -0.13 0.11 0.53 -0.51 4.01 4.01 3i23B1 ASP 288 H -0.14 -0.11 -0.43 -0.55 8.40 7.17 3i23B1 ASP 288 HA -0.08 0.09 0.45 -0.75 4.63 4.34 3i23B1 ASP 288 HB2 -0.10 -0.13 0.03 -0.04 2.71 2.47 3i23B1 ASP 288 HB3 -0.05 0.12 -0.05 -0.04 2.70 2.69 3i23B1 TRP 289 H 0.14 0.11 0.22 -0.55 7.97 7.89 3i23B1 TRP 289 HA -0.14 0.27 0.77 -0.75 4.62 4.76 3i23B1 TRP 289 HB2 -0.05 -0.07 0.16 -0.04 3.23 3.23 3i23B1 TRP 289 HB3 -0.06 0.01 -0.04 -0.04 3.23 3.10 3i23B1 TRP 289 HD1 -0.02 -0.04 0.05 -0.04 7.22 7.16 3i23B1 TRP 289 HE1 -0.01 -0.03 -0.01 -0.04 10.20 10.12 3i23B1 TRP 289 HE3 -0.04 0.08 -0.22 -0.04 7.59 7.36 3i23B1 TRP 289 HZ2 0.01 -0.03 -0.04 -0.04 7.44 7.34 3i23B1 TRP 289 HZ3 0.05 0.07 -0.17 -0.04 7.13 7.04 3i23B1 TRP 289 HH2 0.03 0.01 -0.07 -0.04 7.19 7.12 3i23B1 ILE 290 H -0.07 0.92 0.42 -0.55 8.25 8.98 3i23B1 ILE 290 HA -0.02 0.12 0.91 -0.75 4.18 4.44 3i23B1 ILE 290 HB -0.82 -0.00 0.05 -0.04 1.89 1.07 3i23B1 ILE 290 HG12 -0.11 -0.03 -0.10 -0.04 1.49 1.22 3i23B1 ILE 290 HG13 -0.12 0.13 -0.44 -0.04 1.21 0.75 3i23B1 ILE 290 HG23 0.00 -0.01 -0.14 -0.04 0.93 0.74 3i23B1 ILE 290 HD13 -0.40 0.04 -0.13 -0.04 0.88 0.35 3i23B1 LYS 291 H 0.03 0.19 0.08 -0.55 8.42 8.17 3i23B1 LYS 291 HA 0.08 0.47 1.11 -0.75 4.32 5.22 3i23B1 LYS 291 HB2 0.03 -0.06 0.19 -0.04 1.87 1.98 3i23B1 LYS 291 HB3 0.03 0.05 0.06 -0.04 1.79 1.90 3i23B1 LYS 291 HG2 0.05 0.05 0.02 -0.04 1.46 1.53 3i23B1 LYS 291 HG3 0.05 -0.09 -0.30 -0.04 1.46 1.08 3i23B1 LYS 291 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 3i23B1 LYS 291 HD3 -0.03 0.02 -0.03 -0.04 1.68 1.61 3i23B1 LYS 291 HE2 -0.12 -0.02 -0.04 -0.04 2.99 2.78 3i23B1 LYS 291 HE3 -0.17 0.01 -0.05 -0.04 2.99 2.74 3i23B1 LYS 292 H 0.07 0.31 0.19 -0.55 8.42 8.43 3i23B1 LYS 292 HA 0.05 0.15 0.90 -0.75 4.32 4.67 3i23B1 LYS 292 HB2 0.06 0.07 0.15 -0.04 1.87 2.10 3i23B1 LYS 292 HB3 0.05 -0.02 -0.05 -0.04 1.79 1.73 3i23B1 LYS 292 HG2 0.05 -0.08 -0.09 -0.04 1.46 1.30 3i23B1 LYS 292 HG3 0.01 0.04 -0.13 -0.04 1.46 1.34 3i23B1 LYS 292 HD2 0.07 0.07 -0.03 -0.04 1.69 1.76 3i23B1 LYS 292 HD3 0.08 -0.04 -0.06 -0.04 1.68 1.62 3i23B1 LYS 292 HE2 0.06 -0.04 -0.09 -0.04 2.99 2.88 3i23B1 LYS 292 HE3 -0.13 0.01 -0.08 -0.04 2.99 2.76 3i23B1 GLN 293 H 0.08 0.08 0.19 -0.55 8.47 8.27 3i23B1 GLN 293 HA 0.13 0.27 0.86 -0.75 4.36 4.87 3i23B1 GLN 293 HB2 0.15 -0.10 0.09 -0.04 2.15 2.25 3i23B1 GLN 293 HB3 0.25 0.05 -0.03 -0.04 2.02 2.26 3i23B1 GLN 293 HG2 0.13 0.20 -0.05 -0.04 2.40 2.64 3i23B1 GLN 293 HG3 0.09 -0.11 -0.04 -0.04 2.39 2.28 3i23B1 GLN 293 HE21 -0.03 0.02 0.08 -0.04 6.97 7.00 3i23B1 GLN 293 HE22 0.06 0.12 0.07 -0.04 7.69 7.89 3i23B1 ILE 294 H 0.17 0.70 0.19 -0.55 8.25 8.75 3i23B1 ILE 294 HA 0.02 0.11 0.87 -0.75 4.18 4.43 3i23B1 ILE 294 HB 0.27 -0.04 0.05 -0.04 1.89 2.14 3i23B1 ILE 294 HG12 0.28 -0.01 -0.28 -0.04 1.49 1.44 3i23B1 ILE 294 HG13 0.04 -0.01 -0.13 -0.04 1.21 1.07 3i23B1 ILE 294 HG23 -0.05 0.06 -0.13 -0.04 0.93 0.77 3i23B1 ILE 294 HD13 0.02 0.04 -0.15 -0.04 0.88 0.74 3i23B1 LYS 295 H -0.13 0.13 0.05 -0.55 8.42 7.91 3i23B1 LYS 295 HA -1.26 0.03 0.43 -0.75 4.32 2.76 3i23B1 LYS 295 HB2 -0.19 -0.02 0.06 -0.04 1.87 1.69 3i23B1 LYS 295 HB3 -0.14 -0.01 0.07 -0.04 1.79 1.66 3i23B1 LYS 295 HG2 -0.16 0.11 -0.34 -0.04 1.46 1.03 3i23B1 LYS 295 HG3 -0.26 -0.01 -0.03 -0.04 1.46 1.13 3i23B1 LYS 295 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.59 3i23B1 LYS 295 HD3 -0.04 -0.02 -0.06 -0.04 1.68 1.52 3i23B1 LYS 295 HE2 0.00 0.02 -0.08 -0.04 2.99 2.89 3i23B1 LYS 295 HE3 0.05 0.01 -0.04 -0.04 2.99 2.96 3i23B1 THR 296 H -0.66 0.08 0.12 -0.55 8.28 7.28 3i23B1 THR 296 HA -0.05 0.15 0.44 -0.75 4.39 4.18 3i23B1 THR 296 HB 0.09 -0.15 0.07 -0.04 4.32 4.29 3i23B1 THR 296 HG23 0.07 0.08 -0.23 -0.04 1.22 1.11 3i23B1 PRO 297 HA -0.01 -0.01 0.38 -0.51 4.44 4.28 3i23B1 PRO 297 HB2 0.01 0.00 -0.06 -0.04 2.28 2.19 3i23B1 PRO 297 HB3 -0.00 0.02 0.03 -0.04 2.02 2.02 3i23B1 PRO 297 HG2 -0.07 0.08 -0.30 -0.04 2.03 1.69 3i23B1 PRO 297 HG3 -0.05 0.04 -0.01 -0.04 2.03 1.97 3i23B1 PRO 297 HD2 -0.02 0.17 0.14 -0.04 3.68 3.93 3i23B1 PRO 297 HD3 -0.05 0.21 0.20 -0.04 3.65 3.97 3i23B1 VAL 298 H 0.03 0.04 0.13 -0.55 8.24 7.90 3i23B1 VAL 298 HA 0.04 0.18 0.47 -0.75 4.13 4.07 3i23B1 VAL 298 HB 0.05 -0.05 0.03 -0.04 2.12 2.11 3i23B1 VAL 298 HG13 0.07 -0.00 -0.23 -0.04 0.97 0.76 3i23B1 VAL 298 HG23 0.04 -0.02 0.01 -0.04 0.95 0.94 3i23B1 GLY 299 H 0.02 0.65 0.41 -0.55 8.43 8.97 3i23B1 GLY 299 HA2 0.07 0.26 0.64 -0.51 4.01 4.46 3i23B1 GLY 299 HA3 -0.02 -0.25 0.47 -0.51 4.01 3.70 3i23B1 ASP 300 H 0.09 0.43 0.15 -0.55 8.40 8.53 3i23B1 ASP 300 HA 0.16 0.05 0.64 -0.75 4.63 4.72 3i23B1 ASP 300 HB2 0.13 0.20 -0.21 -0.04 2.71 2.78 3i23B1 ASP 300 HB3 0.04 0.05 0.06 -0.04 2.70 2.81 3i23B1 TYR 301 H -0.23 0.22 0.11 -0.55 8.29 7.83 3i23B1 TYR 301 HA 0.04 0.16 0.51 -0.75 4.56 4.52 3i23B1 TYR 301 HB2 -0.73 0.13 0.06 -0.04 3.06 2.47 3i23B1 TYR 301 HB3 -0.10 -0.03 0.11 -0.04 2.98 2.93 3i23B1 TYR 301 HD2 0.19 0.17 -0.06 -0.04 7.15 7.40 3i23B1 TYR 301 HE2 0.19 -0.01 -0.18 -0.04 6.85 6.81 3i23B1 GLY 302 H -0.16 0.10 -0.34 -0.55 8.43 7.49 3i23B1 GLY 302 HA2 0.15 0.11 0.41 -0.51 4.01 4.16 3i23B1 GLY 302 HA3 0.16 0.17 0.21 -0.51 4.01 4.04 3i23B1 ARG 303 H -0.21 0.42 -0.43 -0.55 8.46 7.69 3i23B1 ARG 303 HA -0.17 0.05 0.38 -0.75 4.34 3.84 3i23B1 ARG 303 HB2 -1.16 0.18 0.09 -0.04 1.90 0.96 3i23B1 ARG 303 HB3 -0.68 0.00 0.04 -0.04 1.80 1.12 3i23B1 ARG 303 HG2 -0.11 -0.03 -0.00 -0.04 1.67 1.49 3i23B1 ARG 303 HG3 -0.12 -0.03 0.05 -0.04 1.67 1.53 3i23B1 ARG 303 HD2 -0.00 0.00 -0.01 -0.04 3.22 3.17 3i23B1 ARG 303 HD3 -0.00 0.06 0.05 -0.04 3.22 3.29 3i23B1 TYR 304 H -0.14 0.40 -0.51 -0.55 8.29 7.49 3i23B1 TYR 304 HA 0.12 0.10 0.44 -0.75 4.56 4.47 3i23B1 TYR 304 HB2 0.20 0.00 0.03 -0.04 3.06 3.25 3i23B1 TYR 304 HB3 0.09 0.12 0.07 -0.04 2.98 3.22 3i23B1 TYR 304 HD2 -0.16 0.11 -0.34 -0.04 7.15 6.72 3i23B1 TYR 304 HE2 -0.07 0.06 -0.02 -0.04 6.85 6.78 3i23B1 TYR 305 H 0.35 0.31 -0.22 -0.55 8.29 8.18 3i23B1 TYR 305 HA 0.21 0.04 0.40 -0.75 4.56 4.46 3i23B1 TYR 305 HB2 0.15 0.19 0.08 -0.04 3.06 3.44 3i23B1 TYR 305 HB3 0.13 0.04 -0.07 -0.04 2.98 3.04 3i23B1 TYR 305 HD2 0.21 0.03 -0.04 -0.04 7.15 7.31 3i23B1 TYR 305 HE2 0.15 0.02 -0.11 -0.04 6.85 6.87 3i23B1 ASP 306 H 0.06 0.21 -0.34 -0.55 8.40 7.78 3i23B1 ASP 306 HA 0.09 0.09 0.48 -0.75 4.63 4.53 3i23B1 ASP 306 HB2 -0.03 0.11 0.10 -0.04 2.71 2.85 3i23B1 ASP 306 HB3 0.02 0.00 0.00 -0.04 2.70 2.68 3i23B1 ALA 307 H -0.03 0.43 -0.25 -0.55 8.40 8.00 3i23B1 ALA 307 HA 0.02 0.06 0.37 -0.75 4.34 4.03 3i23B1 ALA 307 HB3 -0.06 0.07 0.11 -0.04 1.41 1.48 3i23B1 VAL 308 H -0.06 0.39 -0.21 -0.55 8.24 7.80 3i23B1 VAL 308 HA -0.05 0.03 0.38 -0.75 4.13 3.73 3i23B1 VAL 308 HB 0.09 0.12 0.01 -0.04 2.12 2.29 3i23B1 VAL 308 HG13 0.04 -0.00 -0.11 -0.04 0.97 0.86 3i23B1 VAL 308 HG23 -0.21 0.10 -0.01 -0.04 0.95 0.79 3i23B1 TYR 309 H 0.18 0.26 -0.66 -0.55 8.29 7.53 3i23B1 TYR 309 HA 0.03 0.06 0.48 -0.75 4.56 4.38 3i23B1 TYR 309 HB2 0.06 0.13 0.14 -0.04 3.06 3.34 3i23B1 TYR 309 HB3 0.03 0.21 0.17 -0.04 2.98 3.35 3i23B1 TYR 309 HD2 0.03 0.01 -0.06 -0.04 7.15 7.08 3i23B1 TYR 309 HE2 0.02 0.02 0.03 -0.04 6.85 6.88 3i23B1 GLU 310 H 0.11 0.49 -0.08 -0.55 8.60 8.58 3i23B1 GLU 310 HA -0.01 0.03 0.35 -0.75 4.29 3.90 3i23B1 GLU 310 HB2 0.02 0.14 -0.02 -0.04 2.09 2.19 3i23B1 GLU 310 HB3 0.03 -0.04 0.06 -0.04 1.99 1.99 3i23B1 GLU 310 HG2 0.10 0.42 0.14 -0.04 2.34 2.96 3i23B1 GLU 310 HG3 0.05 -0.05 -0.03 -0.04 2.34 2.26 3i23B1 THR 311 H -0.02 0.19 -0.77 -0.55 8.28 7.13 3i23B1 THR 311 HA -0.03 0.16 0.59 -0.75 4.39 4.35 3i23B1 THR 311 HB -0.03 0.03 0.07 -0.04 4.32 4.35 3i23B1 THR 311 HG23 -0.02 0.01 -0.14 -0.04 1.22 1.03 3i23B1 LEU 312 H -0.08 0.41 -0.02 -0.55 8.37 8.13 3i23B1 LEU 312 HA -0.06 0.13 0.62 -0.75 4.35 4.28 3i23B1 LEU 312 HB2 -0.10 0.02 0.20 -0.04 1.64 1.71 3i23B1 LEU 312 HB3 -0.08 0.01 0.01 -0.04 1.64 1.54 3i23B1 LEU 312 HG -0.02 0.08 0.06 -0.04 1.64 1.72 3i23B1 LEU 312 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.83 3i23B1 LEU 312 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.81 3i23B1 LYS 313 H -0.32 0.75 0.16 -0.55 8.42 8.45 3i23B1 LYS 313 HA -0.18 0.19 0.78 -0.75 4.32 4.35 3i23B1 LYS 313 HB2 -1.09 0.08 0.14 -0.04 1.87 0.96 3i23B1 LYS 313 HB3 -0.46 -0.05 -0.04 -0.04 1.79 1.20 3i23B1 LYS 313 HG2 -0.38 -0.01 -0.01 -0.04 1.46 1.01 3i23B1 LYS 313 HG3 -0.16 -0.02 0.06 -0.04 1.46 1.30 3i23B1 LYS 313 HD2 -0.17 0.07 -0.18 -0.04 1.69 1.38 3i23B1 LYS 313 HD3 -0.25 -0.07 -0.11 -0.04 1.68 1.21 3i23B1 LYS 313 HE2 0.02 0.08 -0.22 -0.04 2.99 2.84 3i23B1 LYS 313 HE3 -0.04 -0.05 -0.02 -0.04 2.99 2.85 3i23B1 ASN 314 H -0.13 0.06 -0.39 -0.55 8.53 7.52 3i23B1 ASN 314 HA -0.05 0.22 0.93 -0.75 4.76 5.10 3i23B1 ASN 314 HB2 -0.04 0.12 0.12 -0.04 2.88 3.04 3i23B1 ASN 314 HB3 -0.02 -0.05 0.13 -0.04 2.79 2.81 3i23B1 ASN 314 HD21 0.06 -0.02 -0.09 -0.04 7.03 6.94 3i23B1 ASN 314 HD22 0.03 -0.03 -0.04 -0.04 7.74 7.66 3i23B1 GLY 315 H -0.06 0.16 -0.28 -0.55 8.43 7.70 3i23B1 GLY 315 HA2 -0.03 0.15 0.35 -0.51 4.01 3.96 3i23B1 GLY 315 HA3 -0.03 -0.03 0.38 -0.51 4.01 3.82 3i23B1 ALA 316 H -0.03 0.51 -0.02 -0.55 8.40 8.30 3i23B1 ALA 316 HA -0.01 0.06 0.47 -0.75 4.34 4.11 3i23B1 ALA 316 HB3 -0.01 -0.05 -0.16 -0.04 1.41 1.15 3i23B1 PRO 317 HA -0.01 0.03 0.46 -0.51 4.44 4.41 3i23B1 PRO 317 HB2 -0.01 0.00 -0.02 -0.04 2.28 2.21 3i23B1 PRO 317 HB3 -0.01 0.00 0.04 -0.04 2.02 2.01 3i23B1 PRO 317 HG2 -0.01 0.00 0.05 -0.04 2.03 2.04 3i23B1 PRO 317 HG3 -0.01 0.05 0.05 -0.04 2.03 2.08 3i23B1 PRO 317 HD2 -0.01 0.06 0.15 -0.04 3.68 3.84 3i23B1 PRO 317 HD3 -0.01 0.15 0.19 -0.04 3.65 3.94 3i23B1 GLN 318 H -0.00 0.08 0.10 -0.55 8.47 8.10 3i23B1 GLN 318 HA -0.03 0.08 0.45 -0.75 4.36 4.11 3i23B1 GLN 318 HB2 -0.01 -0.04 -0.03 -0.04 2.15 2.03 3i23B1 GLN 318 HB3 -0.00 0.06 0.05 -0.04 2.02 2.09 3i23B1 GLN 318 HG2 0.02 -0.08 0.04 -0.04 2.40 2.34 3i23B1 GLN 318 HG3 0.03 0.09 -0.37 -0.04 2.39 2.10 3i23B1 GLN 318 HE21 0.21 -0.01 0.08 -0.04 6.97 7.21 3i23B1 GLN 318 HE22 0.15 0.49 0.14 -0.04 7.69 8.43 3i23B1 LEU 319 H -0.08 0.11 0.03 -0.55 8.37 7.88 3i23B1 LEU 319 HA -0.03 0.09 0.27 -0.75 4.35 3.92 3i23B1 LEU 319 HB2 -0.10 0.02 0.10 -0.04 1.64 1.63 3i23B1 LEU 319 HB3 -0.18 -0.12 0.13 -0.04 1.64 1.43 3i23B1 LEU 319 HG -0.03 0.00 -0.20 -0.04 1.64 1.37 3i23B1 LEU 319 HD13 -0.02 0.02 -0.02 -0.04 0.93 0.86 3i23B1 LEU 319 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.83 3i23B1 VAL 320 H -0.02 0.07 -0.07 -0.55 8.24 7.67 3i23B1 VAL 320 HA -0.01 0.07 0.63 -0.75 4.13 4.07 3i23B1 VAL 320 HB 0.08 0.02 0.12 -0.04 2.12 2.29 3i23B1 VAL 320 HG13 0.00 0.01 -0.04 -0.04 0.97 0.89 3i23B1 VAL 320 HG23 0.10 0.07 0.05 -0.04 0.95 1.13 3i23B1 THR 321 H -0.03 0.13 0.22 -0.55 8.28 8.04 3i23B1 THR 321 HA 0.01 0.26 0.65 -0.75 4.39 4.56 3i23B1 THR 321 HB -0.06 -0.08 0.16 -0.04 4.32 4.31 3i23B1 THR 321 HG23 -0.02 0.10 0.03 -0.04 1.22 1.29 3i23B1 LYS 322 H -0.14 0.25 0.18 -0.55 8.42 8.16 3i23B1 LYS 322 HA -1.75 0.10 0.40 -0.75 4.32 2.32 3i23B1 LYS 322 HB2 -0.24 0.12 0.17 -0.04 1.87 1.88 3i23B1 LYS 322 HB3 -0.23 -0.02 0.10 -0.04 1.79 1.59 3i23B1 LYS 322 HG2 -0.58 -0.08 0.00 -0.04 1.46 0.76 3i23B1 LYS 322 HG3 -0.36 0.04 0.04 -0.04 1.46 1.14 3i23B1 LYS 322 HD2 -0.06 0.06 -0.01 -0.04 1.69 1.63 3i23B1 LYS 322 HD3 -0.13 -0.03 -0.09 -0.04 1.68 1.39 3i23B1 LYS 322 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.90 3i23B1 LYS 322 HE3 -0.03 -0.06 -0.02 -0.04 2.99 2.85 3i23B1 GLU 323 H -0.17 0.10 -0.19 -0.55 8.60 7.79 3i23B1 GLU 323 HA -0.13 0.07 0.41 -0.75 4.29 3.88 3i23B1 GLU 323 HB2 -0.07 -0.00 0.04 -0.04 2.09 2.02 3i23B1 GLU 323 HB3 -0.05 0.07 -0.04 -0.04 1.99 1.93 3i23B1 GLU 323 HG2 -0.04 0.09 0.01 -0.04 2.34 2.36 3i23B1 GLU 323 HG3 -0.07 0.00 0.00 -0.04 2.34 2.24 3i23B1 GLN 324 H -0.10 0.05 -0.17 -0.55 8.47 7.70 3i23B1 GLN 324 HA -0.05 0.11 0.36 -0.75 4.36 4.03 3i23B1 GLN 324 HB2 -0.07 -0.05 0.16 -0.04 2.15 2.16 3i23B1 GLN 324 HB3 -0.05 0.11 -0.02 -0.04 2.02 2.02 3i23B1 GLN 324 HG2 -0.03 0.12 -0.12 -0.04 2.40 2.34 3i23B1 GLN 324 HG3 -0.05 -0.13 0.06 -0.04 2.39 2.23 3i23B1 GLN 324 HE21 -0.03 0.14 0.12 -0.04 6.97 7.15 3i23B1 GLN 324 HE22 -0.03 -0.00 0.06 -0.04 7.69 7.68 3i23B1 ALA 325 H -0.17 0.68 -0.13 -0.55 8.40 8.23 3i23B1 ALA 325 HA -0.10 0.06 0.38 -0.75 4.34 3.92 3i23B1 ALA 325 HB3 -0.20 0.01 0.01 -0.04 1.41 1.19 3i23B1 LEU 326 H -0.27 0.65 -0.12 -0.55 8.37 8.09 3i23B1 LEU 326 HA -0.04 -0.05 0.38 -0.75 4.35 3.88 3i23B1 LEU 326 HB2 -0.14 0.12 0.15 -0.04 1.64 1.72 3i23B1 LEU 326 HB3 -0.05 -0.10 -0.01 -0.04 1.64 1.44 3i23B1 LEU 326 HG -0.45 0.17 0.12 -0.04 1.64 1.45 3i23B1 LEU 326 HD13 -0.13 -0.03 -0.05 -0.04 0.93 0.68 3i23B1 LEU 326 HD23 0.07 -0.03 -0.14 -0.04 0.89 0.75 3i23B1 THR 327 H -0.07 0.67 -0.18 -0.55 8.28 8.15 3i23B1 THR 327 HA 0.00 -0.04 0.43 -0.75 4.39 4.03 3i23B1 THR 327 HB -0.02 0.15 0.10 -0.04 4.32 4.51 3i23B1 THR 327 HG23 0.02 -0.01 -0.09 -0.04 1.22 1.09 3i23B1 ASN 328 H -0.06 0.53 -0.20 -0.55 8.53 8.26 3i23B1 ASN 328 HA -0.07 0.07 0.42 -0.75 4.76 4.43 3i23B1 ASN 328 HB2 -0.07 0.18 0.18 -0.04 2.88 3.12 3i23B1 ASN 328 HB3 -0.09 0.05 0.16 -0.04 2.79 2.87 3i23B1 ASN 328 HD21 -0.22 0.03 0.04 -0.04 7.03 6.84 3i23B1 ASN 328 HD22 -0.13 -0.08 0.12 -0.04 7.74 7.62 3i23B1 ILE 329 H -0.05 0.45 -0.21 -0.55 8.25 7.89 3i23B1 ILE 329 HA -0.10 0.03 0.43 -0.75 4.18 3.78 3i23B1 ILE 329 HB 0.02 0.12 0.05 -0.04 1.89 2.04 3i23B1 ILE 329 HG12 0.00 -0.05 -0.03 -0.04 1.49 1.37 3i23B1 ILE 329 HG13 -0.02 0.27 0.06 -0.04 1.21 1.47 3i23B1 ILE 329 HG23 0.05 -0.04 -0.15 -0.04 0.93 0.76 3i23B1 ILE 329 HD13 0.15 -0.03 -0.10 -0.04 0.88 0.86 3i23B1 GLU 330 H -0.01 0.42 -0.33 -0.55 8.60 8.13 3i23B1 GLU 330 HA 0.02 -0.04 0.48 -0.75 4.29 4.00 3i23B1 GLU 330 HB2 0.04 0.08 0.11 -0.04 2.09 2.28 3i23B1 GLU 330 HB3 0.07 0.15 0.14 -0.04 1.99 2.30 3i23B1 GLU 330 HG2 0.15 -0.02 -0.14 -0.04 2.34 2.29 3i23B1 GLU 330 HG3 0.09 -0.07 0.02 -0.04 2.34 2.34 3i23B1 ILE 331 H 0.01 0.61 -0.09 -0.55 8.25 8.23 3i23B1 ILE 331 HA 0.05 0.02 0.34 -0.75 4.18 3.83 3i23B1 ILE 331 HB 0.02 0.14 0.03 -0.04 1.89 2.04 3i23B1 ILE 331 HG12 0.16 -0.08 -0.08 -0.04 1.49 1.45 3i23B1 ILE 331 HG13 0.07 0.16 0.07 -0.04 1.21 1.48 3i23B1 ILE 331 HG23 0.23 -0.02 -0.16 -0.04 0.93 0.94 3i23B1 ILE 331 HD13 0.03 0.01 -0.08 -0.04 0.88 0.80 3i23B1 LEU 332 H -0.11 0.44 -0.26 -0.55 8.37 7.89 3i23B1 LEU 332 HA -0.32 0.04 0.35 -0.75 4.35 3.66 3i23B1 LEU 332 HB2 -0.31 0.29 0.18 -0.04 1.64 1.75 3i23B1 LEU 332 HB3 -0.47 -0.06 -0.05 -0.04 1.64 1.02 3i23B1 LEU 332 HG -1.40 -0.10 -0.10 -0.04 1.64 0.00 3i23B1 LEU 332 HD13 -1.18 0.02 -0.14 -0.04 0.93 -0.41 3i23B1 LEU 332 HD23 -0.45 0.02 -0.09 -0.04 0.89 0.33 3i23B1 GLU 333 H -0.01 0.44 -0.22 -0.55 8.60 8.26 3i23B1 GLU 333 HA 0.29 0.02 0.43 -0.75 4.29 4.27 3i23B1 GLU 333 HB2 0.02 0.16 0.15 -0.04 2.09 2.37 3i23B1 GLU 333 HB3 0.05 -0.05 -0.00 -0.04 1.99 1.94 3i23B1 GLU 333 HG2 0.20 -0.04 0.02 -0.04 2.34 2.48 3i23B1 GLU 333 HG3 0.11 0.11 0.07 -0.04 2.34 2.58 3i23B1 ALA 334 H -0.13 0.57 -0.19 -0.55 8.40 8.11 3i23B1 ALA 334 HA -0.30 -0.01 0.35 -0.75 4.34 3.64 3i23B1 ALA 334 HB3 -0.90 0.01 0.04 -0.04 1.41 0.53 3i23B1 GLY 335 H -0.29 0.32 -0.72 -0.55 8.43 7.19 3i23B1 GLY 335 HA2 -2.12 0.05 0.40 -0.51 4.01 1.83 3i23B1 GLY 335 HA3 -1.14 0.04 0.22 -0.51 4.01 2.62 3i23B1 PHE 336 H -0.09 0.43 -0.30 -0.55 8.34 7.83 3i23B1 PHE 336 HA -0.12 0.21 0.80 -0.75 4.62 4.76 3i23B1 PHE 336 HB2 -0.03 0.08 0.12 -0.04 3.15 3.28 3i23B1 PHE 336 HB3 -0.05 -0.06 0.19 -0.04 3.06 3.10 3i23B1 PHE 336 HD2 0.10 0.11 0.01 -0.04 7.28 7.46 3i23B1 PHE 336 HE2 0.32 -0.02 -0.05 -0.04 7.38 7.59 3i23B1 PHE 336 HZ 0.21 -0.14 0.00 -0.04 7.32 7.34 3i23B1 LEU 337 H -0.16 0.31 -0.42 -0.55 8.37 7.55 3i23B1 LEU 337 HA -0.00 0.08 0.67 -0.75 4.35 4.34 3i23B1 LEU 337 HB2 -0.12 0.15 0.09 -0.04 1.64 1.72 3i23B1 LEU 337 HB3 -0.03 0.01 -0.05 -0.04 1.64 1.53 3i23B1 LEU 337 HG 0.00 -0.04 0.07 -0.04 1.64 1.63 3i23B1 LEU 337 HD13 -0.02 0.00 -0.10 -0.04 0.93 0.76 3i23B1 LEU 337 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 3i23B1 ASN 338 H -0.07 0.25 -0.10 -0.55 8.53 8.07 3i23B1 ASN 338 HA 0.01 0.12 0.61 -0.75 4.76 4.74 3i23B1 ASN 338 HB2 0.01 -0.02 -0.07 -0.04 2.88 2.75 3i23B1 ASN 338 HB3 0.02 0.07 0.07 -0.04 2.79 2.90 3i23B1 ASN 338 HD21 0.05 -0.04 -0.06 -0.04 7.03 6.95 3i23B1 ASN 338 HD22 0.06 0.01 -0.08 -0.04 7.74 7.69 3i23B1 PRO 339 HA 0.01 -0.01 0.48 -0.51 4.44 4.41 3i23B1 PRO 339 HB2 0.01 0.05 0.03 -0.04 2.28 2.34 3i23B1 PRO 339 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 3i23B1 PRO 339 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 3i23B1 PRO 339 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 3i23B1 PRO 339 HD2 0.01 0.11 0.19 -0.04 3.68 3.95 3i23B1 PRO 339 HD3 0.01 0.12 0.20 -0.04 3.65 3.94 3i23B1 SER 340 H 0.00 0.06 0.22 -0.55 8.46 8.19 3i23B1 SER 340 HA 0.01 0.04 0.49 -0.75 4.49 4.27 3i23B1 SER 340 HB2 -0.05 0.03 0.19 -0.04 3.95 4.08 3i23B1 SER 340 HB3 0.01 0.09 0.24 -0.04 3.93 4.23 3i23B1 PRO 341 HA 0.04 0.11 0.61 -0.51 4.44 4.69 3i23B1 PRO 341 HB2 0.04 0.02 0.12 -0.04 2.28 2.41 3i23B1 PRO 341 HB3 0.04 -0.06 0.27 -0.04 2.02 2.22 3i23B1 PRO 341 HG2 0.03 0.02 0.14 -0.04 2.03 2.17 3i23B1 PRO 341 HG3 0.02 -0.02 0.12 -0.04 2.03 2.11 3i23B1 PRO 341 HD2 0.02 0.10 0.49 -0.04 3.68 4.25 3i23B1 PRO 341 HD3 0.02 0.01 0.07 -0.04 3.65 3.71 3i23B1 SER 342 H 0.11 0.25 0.43 -0.55 8.46 8.70 3i23B1 SER 342 HA 0.07 0.18 0.85 -0.75 4.49 4.83 3i23B1 SER 342 HB2 0.10 -0.02 0.10 -0.04 3.95 4.09 3i23B1 SER 342 HB3 0.04 0.29 -0.19 -0.04 3.93 4.03 3i23B1 VAL 343 H 0.11 0.24 0.24 -0.55 8.24 8.28 3i23B1 VAL 343 HA 0.03 0.19 1.06 -0.75 4.13 4.66 3i23B1 VAL 343 HB 0.09 -0.02 0.13 -0.04 2.12 2.28 3i23B1 VAL 343 HG13 -0.01 -0.00 -0.11 -0.04 0.97 0.81 3i23B1 VAL 343 HG23 0.03 -0.01 -0.09 -0.04 0.95 0.84 3i23B1 TYR 344 H 0.03 0.80 0.42 -0.55 8.29 8.99 3i23B1 TYR 344 HA 0.10 0.16 1.02 -0.75 4.56 5.09 3i23B1 TYR 344 HB2 0.32 0.05 -0.14 -0.04 3.06 3.25 3i23B1 TYR 344 HB3 0.12 -0.02 0.07 -0.04 2.98 3.11 3i23B1 TYR 344 HD2 0.08 -0.00 -0.07 -0.04 7.15 7.12 3i23B1 TYR 344 HE2 0.05 -0.04 -0.11 -0.04 6.85 6.71 3i23B1 HIS 345 H -0.41 0.18 0.16 -0.55 8.41 7.80 3i23B1 HIS 345 HA -0.27 0.21 1.30 -0.75 4.63 5.12 3i23B1 HIS 345 HB2 -0.20 -0.07 0.16 -0.04 3.26 3.12 3i23B1 HIS 345 HB3 -0.17 0.15 0.05 -0.04 3.20 3.18 3i23B1 HIS 345 HD2 -0.09 0.06 -0.01 -0.04 6.97 6.88 3i23B1 HIS 345 HE1 -0.04 -0.02 -0.11 -0.04 7.75 7.53 3i23B1 LEU 346 H -0.23 0.55 0.27 -0.55 8.37 8.41 3i23B1 LEU 346 HA -0.18 -0.05 0.44 -0.75 4.35 3.81 3i23B1 LEU 346 HB2 -0.08 0.23 0.08 -0.04 1.64 1.83 3i23B1 LEU 346 HB3 -0.03 -0.06 0.06 -0.04 1.64 1.58 3i23B1 LEU 346 HG -0.05 0.16 -0.31 -0.04 1.64 1.39 3i23B1 LEU 346 HD13 0.08 -0.03 -0.06 -0.04 0.93 0.88 3i23B1 LEU 346 HD23 -0.00 -0.02 -0.27 -0.04 0.89 0.55 3i23B1 LYS 347 H -0.01 0.03 0.09 -0.55 8.42 7.97 3i23B1 LYS 347 HA -0.02 0.17 0.64 -0.75 4.32 4.35 3i23B1 LYS 347 HB2 0.01 0.04 0.07 -0.04 1.87 1.95 3i23B1 LYS 347 HB3 0.01 0.02 0.10 -0.04 1.79 1.88 3i23B1 LYS 347 HG2 0.00 -0.72 0.21 -0.04 1.46 0.91 3i23B1 LYS 347 HG3 0.00 0.08 0.08 -0.04 1.46 1.58 3i23B1 LYS 347 HD2 0.01 0.02 0.03 -0.04 1.69 1.72 3i23B1 LYS 347 HD3 0.01 0.01 0.03 -0.04 1.68 1.70 3i23B1 LYS 347 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 3i23B1 LYS 347 HE3 0.03 0.02 0.02 -0.04 2.99 3.02 3i23B1 GLU 348 H -0.00 0.09 0.05 -0.55 8.60 8.19 3i23B1 GLU 348 HA -0.00 0.03 0.18 -0.75 4.29 3.75 3i23B1 GLU 348 HB2 0.00 0.09 -0.17 -0.04 2.09 1.97 3i23B1 GLU 348 HB3 0.00 0.04 0.05 -0.04 1.99 2.03 3i23B1 GLU 348 HG2 0.00 -0.01 0.05 -0.04 2.34 2.34 3i23B1 GLU 348 HG3 0.00 -0.04 -0.05 -0.04 2.34 2.21